Upload folder using huggingface_hub

.gitattributes

@@ -191,3 +191,53 @@
 1hxw_ligand_native_784/Pro_lig7.h5md filter=lfs diff=lfs merge=lfs -text
 1hxw_ligand_native_784/Pro_lig8.h5md filter=lfs diff=lfs merge=lfs -text
 1hxw_ligand_native_784/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text
+2b7a_ligand_native_411/Pro_lig1.h5md filter=lfs diff=lfs merge=lfs -text
+2b7a_ligand_native_411/Pro_lig10.h5md filter=lfs diff=lfs merge=lfs -text
+2b7a_ligand_native_411/Pro_lig11.h5md filter=lfs diff=lfs merge=lfs -text
+2b7a_ligand_native_411/Pro_lig12.h5md filter=lfs diff=lfs merge=lfs -text
+2b7a_ligand_native_411/Pro_lig13.h5md filter=lfs diff=lfs merge=lfs -text
+2b7a_ligand_native_411/Pro_lig14.h5md filter=lfs diff=lfs merge=lfs -text
+2b7a_ligand_native_411/Pro_lig15.h5md filter=lfs diff=lfs merge=lfs -text
+2b7a_ligand_native_411/Pro_lig16.h5md filter=lfs diff=lfs merge=lfs -text
+2b7a_ligand_native_411/Pro_lig17.h5md filter=lfs diff=lfs merge=lfs -text
+2b7a_ligand_native_411/Pro_lig18.h5md filter=lfs diff=lfs merge=lfs -text
+2b7a_ligand_native_411/Pro_lig19.h5md filter=lfs diff=lfs merge=lfs -text
+2b7a_ligand_native_411/Pro_lig2.h5md filter=lfs diff=lfs merge=lfs -text
+2b7a_ligand_native_411/Pro_lig20.h5md filter=lfs diff=lfs merge=lfs -text
+2b7a_ligand_native_411/Pro_lig21.h5md filter=lfs diff=lfs merge=lfs -text
+2b7a_ligand_native_411/Pro_lig22.h5md filter=lfs diff=lfs merge=lfs -text
+2b7a_ligand_native_411/Pro_lig23.h5md filter=lfs diff=lfs merge=lfs -text
+2b7a_ligand_native_411/Pro_lig24.h5md filter=lfs diff=lfs merge=lfs -text
+2b7a_ligand_native_411/Pro_lig25.h5md filter=lfs diff=lfs merge=lfs -text
+2b7a_ligand_native_411/Pro_lig26.h5md filter=lfs diff=lfs merge=lfs -text
+2b7a_ligand_native_411/Pro_lig27.h5md filter=lfs diff=lfs merge=lfs -text
+2b7a_ligand_native_411/Pro_lig28.h5md filter=lfs diff=lfs merge=lfs -text
+2b7a_ligand_native_411/Pro_lig29.h5md filter=lfs diff=lfs merge=lfs -text
+2b7a_ligand_native_411/Pro_lig3.h5md filter=lfs diff=lfs merge=lfs -text
+2b7a_ligand_native_411/Pro_lig30.h5md filter=lfs diff=lfs merge=lfs -text
+2b7a_ligand_native_411/Pro_lig31.h5md filter=lfs diff=lfs merge=lfs -text
+2b7a_ligand_native_411/Pro_lig32.h5md filter=lfs diff=lfs merge=lfs -text
+2b7a_ligand_native_411/Pro_lig33.h5md filter=lfs diff=lfs merge=lfs -text
+2b7a_ligand_native_411/Pro_lig34.h5md filter=lfs diff=lfs merge=lfs -text
+2b7a_ligand_native_411/Pro_lig35.h5md filter=lfs diff=lfs merge=lfs -text
+2b7a_ligand_native_411/Pro_lig36.h5md filter=lfs diff=lfs merge=lfs -text
+2b7a_ligand_native_411/Pro_lig37.h5md filter=lfs diff=lfs merge=lfs -text
+2b7a_ligand_native_411/Pro_lig38.h5md filter=lfs diff=lfs merge=lfs -text
+2b7a_ligand_native_411/Pro_lig39.h5md filter=lfs diff=lfs merge=lfs -text
+2b7a_ligand_native_411/Pro_lig4.h5md filter=lfs diff=lfs merge=lfs -text
+2b7a_ligand_native_411/Pro_lig40.h5md filter=lfs diff=lfs merge=lfs -text
+2b7a_ligand_native_411/Pro_lig41.h5md filter=lfs diff=lfs merge=lfs -text
+2b7a_ligand_native_411/Pro_lig42.h5md filter=lfs diff=lfs merge=lfs -text
+2b7a_ligand_native_411/Pro_lig43.h5md filter=lfs diff=lfs merge=lfs -text
+2b7a_ligand_native_411/Pro_lig44.h5md filter=lfs diff=lfs merge=lfs -text
+2b7a_ligand_native_411/Pro_lig45.h5md filter=lfs diff=lfs merge=lfs -text
+2b7a_ligand_native_411/Pro_lig46.h5md filter=lfs diff=lfs merge=lfs -text
+2b7a_ligand_native_411/Pro_lig47.h5md filter=lfs diff=lfs merge=lfs -text
+2b7a_ligand_native_411/Pro_lig48.h5md filter=lfs diff=lfs merge=lfs -text
+2b7a_ligand_native_411/Pro_lig49.h5md filter=lfs diff=lfs merge=lfs -text
+2b7a_ligand_native_411/Pro_lig5.h5md filter=lfs diff=lfs merge=lfs -text
+2b7a_ligand_native_411/Pro_lig50.h5md filter=lfs diff=lfs merge=lfs -text
+2b7a_ligand_native_411/Pro_lig6.h5md filter=lfs diff=lfs merge=lfs -text
+2b7a_ligand_native_411/Pro_lig7.h5md filter=lfs diff=lfs merge=lfs -text
+2b7a_ligand_native_411/Pro_lig8.h5md filter=lfs diff=lfs merge=lfs -text
+2b7a_ligand_native_411/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text

2b7a_ligand_native_411/MCpath1.xyz

@@ -0,0 +1,406 @@
+404
+404
+S   59.2832 46.8644 60.8099
+S   59.3362 46.8570 60.7439
+S   59.4002 46.8719 60.6658
+S   59.4175 46.7767 60.6245
+S   59.4391 46.7764 60.5356
+S   59.6022 46.7152 60.5050
+S   59.6809 46.7404 60.4321
+S   59.7256 46.8657 60.4173
+S   59.7084 46.7605 60.5362
+S   59.6202 46.7075 60.6177
+S   59.4967 46.7500 60.5350
+S   59.3313 46.7591 60.3871
+S   59.2475 46.7692 60.3090
+S   59.2252 46.8398 60.3362
+S   59.2798 46.8505 60.3912
+S   59.3670 46.7709 60.2957
+S   59.3692 46.6933 60.2396
+S   59.4407 46.5007 60.3252
+S   59.5408 46.3163 60.3114
+S   59.5090 46.3803 60.2770
+S   59.4836 46.3856 60.2756
+S   59.4020 46.3615 60.3524
+S   59.4333 46.3875 60.4336
+S   59.6823 46.5176 60.4044
+S   59.7599 46.6193 60.2771
+S   59.6854 46.5953 60.2290
+S   59.5138 46.4814 60.2780
+S   59.4312 46.4508 60.4377
+S   59.3270 46.5541 60.5135
+S   59.2217 46.6228 60.4292
+S   59.3769 46.6011 60.3627
+S   59.4250 46.5337 60.3839
+S   59.3926 46.6493 60.4819
+S   59.3843 46.7561 60.6404
+S   59.2749 46.7672 60.6985
+S   59.1902 46.6735 60.7380
+S   59.2656 46.5201 60.6987
+S   59.3023 46.4990 60.6221
+S   59.3291 46.4672 60.5513
+S   59.4194 46.3346 60.5690
+S   59.4320 46.3914 60.6152
+S   59.4636 46.4148 60.6382
+S   59.5553 46.4561 60.6380
+S   59.6954 46.5304 60.6327
+S   59.6429 46.5042 60.6040
+S   59.5225 46.4312 60.5008
+S   59.4988 46.4796 60.4546
+S   59.5358 46.6322 60.5747
+S   59.4390 46.5507 60.6899
+S   59.3891 46.4286 60.6725
+S   59.3958 46.4216 60.5837
+S   59.4075 46.4741 60.5126
+S   59.4140 46.4429 60.5193
+S   59.4680 46.4612 60.5276
+S   59.5726 46.5929 60.5447
+S   59.7334 46.6256 60.4746
+S   59.8332 46.4794 60.4986
+S   59.9223 46.3143 60.4924
+S   60.4253 46.3048 60.3890
+S   60.9563 46.3769 60.1233
+S   61.1331 46.3596 59.8859
+S   61.1328 46.4110 59.7791
+S   61.0072 46.3696 59.7143
+S   60.9175 46.2465 59.5601
+S   60.8634 46.1092 59.4121
+S   60.8725 46.0550 59.1950
+S   60.8295 45.8591 59.0566
+S   60.7497 45.5345 58.7761
+S   60.5568 45.4034 58.4934
+S   60.1946 45.4002 58.3429
+S   60.0360 45.3446 58.2618
+S   60.0238 45.2886 58.2589
+S   60.0304 45.2617 58.2670
+S   59.9478 45.2773 58.2948
+S   59.8936 45.2723 58.3039
+S   59.9168 45.2064 58.2952
+S   60.0456 45.3131 58.2808
+S   60.3049 45.3249 58.3783
+S   60.4056 45.3521 58.4187
+S   60.3369 45.4940 58.4107
+S   60.2524 45.7385 58.3498
+S   60.2998 45.7970 58.2733
+S   60.3655 45.6502 58.2097
+S   60.3407 45.4873 58.2802
+S   60.4390 45.3717 58.4096
+S   60.5192 45.4044 58.4402
+S   60.7250 45.4522 58.4174
+S   60.8545 45.4508 58.3378
+S   60.8605 45.4769 58.3869
+S   60.7706 45.5391 58.3802
+S   60.6568 45.7101 58.4181
+S   60.5775 45.7774 58.4479
+S   60.5826 45.6690 58.4103
+S   60.6669 45.6371 58.3968
+S   60.7788 45.6110 58.3746
+S   60.8733 45.6332 58.2511
+S   61.0379 45.6976 58.1641
+S   61.2218 45.7421 58.1899
+S   61.4261 45.5709 58.2656
+S   61.6645 45.5330 58.2803
+S   61.9095 45.6933 58.2812
+S   62.0542 45.7273 58.4173
+S   62.1597 45.9524 58.4873
+S   62.1791 46.0884 58.4271
+S   62.1462 46.1608 58.3007
+S   62.1660 46.1294 58.2323
+S   62.2366 46.1776 58.1453
+S   62.2590 46.2386 58.0876
+S   62.2767 46.3341 58.0385
+S   62.1406 46.2831 58.0671
+S   61.9362 46.3363 58.1791
+S   61.8187 46.4038 58.1886
+S   61.7817 46.4970 58.1597
+S   61.7976 46.6674 58.2198
+S   61.8500 46.8307 58.2425
+S   62.0644 46.7129 58.2620
+S   62.3667 46.5750 58.2005
+S   62.4680 46.3594 58.1464
+S   62.4975 46.3506 58.0801
+S   62.5490 46.2641 58.1941
+S   62.5171 46.2681 58.2780
+S   62.4423 46.3088 58.3296
+S   62.2451 46.4106 58.2898
+S   62.1123 46.3443 58.3543
+S   61.9825 46.3141 58.3735
+S   61.8947 46.4285 58.4144
+S   61.8742 46.5746 58.4887
+S   61.9968 46.5875 58.5710
+S   62.1092 46.5149 58.6231
+S   62.1540 46.6558 58.6541
+S   62.2139 46.6019 58.6739
+S   62.4028 46.6331 58.5922
+S   62.5380 46.6073 58.5410
+S   62.7068 46.6123 58.4842
+S   62.8315 46.6365 58.4172
+S   62.9843 46.5047 58.3864
+S   63.1399 46.5200 58.2872
+S   63.1829 46.5508 58.1497
+S   63.2987 46.5964 58.0485
+S   63.3998 46.5449 58.0498
+S   63.6065 46.4902 58.0018
+S   63.7183 46.4493 57.8439
+S   63.7369 46.5961 57.6718
+S   63.7351 46.7261 57.3066
+S   63.7223 46.8325 57.0108
+S   63.5481 46.9049 56.9897
+S   63.4306 46.8598 56.9955
+S   63.4312 46.7209 56.8362
+S   63.3161 46.6532 56.7417
+S   63.1505 46.5123 56.7716
+S   63.0051 46.3614 56.8065
+S   62.8680 46.3232 56.8079
+S   62.8574 46.3299 56.8137
+S   62.7314 46.4376 56.6844
+S   62.6152 46.3801 56.5850
+S   62.3846 46.3224 56.4648
+S   62.1732 46.1526 56.2424
+S   62.0899 45.8113 55.9854
+S   62.1402 45.4984 55.7679
+S   62.0994 45.3617 55.7820
+S   62.0087 45.3855 55.8222
+S   61.9306 45.5747 55.7776
+S   61.9163 45.5276 55.8282
+S   61.9010 45.4322 55.9319
+S   61.8682 45.3705 55.9375
+S   61.8031 45.3781 55.8538
+S   61.7017 45.5130 55.7943
+S   61.6334 45.7488 55.7833
+S   61.5273 45.9157 55.8189
+S   61.5580 45.8463 55.8991
+S   61.5588 45.6502 56.0396
+S   61.5059 45.3930 56.1282
+S   61.3222 45.2122 56.1370
+S   61.0884 45.0309 56.0976
+S   60.8735 44.8273 56.1926
+S   60.7020 44.6442 56.3824
+S   60.5701 44.4863 56.4792
+S   60.5285 44.4656 56.4485
+S   60.5549 44.5492 56.2816
+S   60.5751 44.4791 56.1661
+S   60.5906 44.2760 56.1482
+S   60.5162 44.2234 56.1835
+S   60.4105 44.2696 56.2505
+S   60.2734 44.2991 56.3138
+S   60.1884 44.3461 56.3255
+S   60.1876 44.3022 56.3667
+S   60.2007 44.2144 56.4426
+S   60.2309 44.1592 56.3907
+S   60.3150 44.1852 56.3321
+S   60.3192 44.1884 56.2167
+S   60.4111 44.1593 56.1545
+S   60.5145 44.1938 56.1328
+S   60.6492 44.3515 56.1328
+S   60.6083 44.6347 56.2094
+S   60.5722 44.8123 56.3818
+S   60.5556 44.8642 56.5465
+S   60.5658 44.8463 56.7207
+S   60.5141 44.9406 56.8521
+S   60.6096 44.7844 56.9705
+S   60.6850 44.5915 57.1054
+S   60.7383 44.4134 57.1734
+S   60.8042 44.2563 57.1965
+S   60.7748 44.1874 57.1942
+S   60.7441 44.2507 57.1158
+S   60.6858 44.2313 57.0180
+S   60.5811 44.2119 56.9883
+S   60.5318 44.2493 57.0980
+S   60.5455 44.3004 57.2545
+S   60.3819 44.3615 57.4010
+S   60.2160 44.4192 57.6320
+S   60.0454 44.3524 57.7866
+S   59.7665 44.2706 57.9245
+S   59.2271 44.2974 58.0974
+S   58.5779 44.2168 58.2640
+S   57.9785 44.2771 58.3440
+S   57.4781 44.3852 58.3124
+S   57.2037 44.6320 58.2490
+S   57.0663 44.8826 58.4961
+S   57.0256 44.9725 58.8792
+S   56.8924 45.2143 59.1835
+S   56.8610 45.4772 59.3686
+S   56.8774 45.5836 59.4717
+S   56.9592 45.5549 59.5348
+S   57.0506 45.5883 59.5855
+S   57.1118 45.6767 59.5529
+S   57.2244 45.6664 59.4584
+S   57.3666 45.5725 59.2796
+S   57.4317 45.4238 59.1641
+S   57.2873 45.3784 59.0728
+S   57.1107 45.4497 59.1218
+S   56.9961 45.4211 59.1764
+S   56.9909 45.3285 59.2034
+S   57.0916 45.2294 59.3200
+S   57.1571 45.1940 59.4163
+S   57.2397 45.2155 59.4392
+S   57.3149 45.2990 59.3558
+S   57.3139 45.4708 59.3205
+S   57.3520 45.5132 59.3474
+S   57.4514 45.4518 59.4142
+S   57.4750 45.5025 59.4857
+S   57.4353 45.5440 59.5194
+S   57.4890 45.5825 59.5829
+S   57.6449 45.6997 59.5822
+S   57.7705 45.8681 59.5870
+S   57.8122 46.0511 59.6076
+S   57.8254 46.1515 59.5465
+S   57.7650 46.2671 59.4103
+S   57.6735 46.4248 59.2407
+S   57.5782 46.5967 59.2535
+S   57.4408 46.6235 59.3753
+S   57.2806 46.5440 59.5708
+S   57.2228 46.5223 59.5883
+S   57.1739 46.5892 59.5297
+S   57.1531 46.6660 59.4961
+S   57.1944 46.7318 59.4779
+S   57.2340 46.7463 59.5147
+S   57.2067 46.6593 59.5054
+S   57.1742 46.5455 59.5381
+S   57.2000 46.3746 59.5838
+S   57.1786 46.2574 59.5704
+S   57.1068 46.3321 59.4857
+S   57.1080 46.4497 59.4420
+S   57.1555 46.5286 59.5244
+S   57.1913 46.5660 59.6990
+S   57.1417 46.6701 59.8237
+S   57.0551 46.6459 60.1649
+S   56.9516 46.6212 60.6546
+S   56.8118 46.7026 61.1151
+S   56.7937 46.7723 61.5159
+S   56.7744 46.8775 61.8375
+S   56.9007 46.8429 61.9720
+S   57.0362 46.6320 62.0251
+S   57.0278 46.4321 62.0754
+S   56.8992 46.4858 62.0684
+S   56.7504 46.6608 62.1135
+S   56.6379 46.6055 62.2484
+S   56.6292 46.4321 62.2806
+S   56.6409 46.2761 62.1370
+S   56.6471 46.2156 62.2005
+S   56.7291 46.3921 62.2340
+S   56.7085 46.4097 62.1298
+S   56.6792 46.2961 62.1392
+S   56.5076 46.3211 62.1454
+S   56.3103 46.3835 62.1982
+S   56.1959 46.3322 62.2514
+S   56.1778 46.3227 62.2238
+S   56.2339 46.2576 62.3057
+S   56.2266 46.2780 62.3753
+S   56.1736 46.3713 62.4629
+S   56.2167 46.4877 62.5839
+S   56.3844 46.5678 62.6463
+S   56.5942 46.5032 62.7473
+S   56.7509 46.4602 62.9978
+S   56.8440 46.4794 63.3322
+S   56.8441 46.6328 63.4933
+S   56.8795 46.7401 63.6669
+S   56.9224 46.8604 63.8835
+S   57.1374 46.8880 63.9216
+S   57.2732 46.8859 63.8168
+S   57.3908 46.8210 63.7655
+S   57.4881 46.8265 63.7839
+S   57.5671 46.7734 63.7989
+S   57.6560 46.8287 63.7514
+S   57.7615 46.8398 63.7626
+S   57.8409 46.8678 63.6943
+S   57.9260 46.7562 63.6412
+S   58.1393 46.6501 63.6000
+S   58.3194 46.6146 63.4833
+S   58.4875 46.5796 63.4264
+S   58.5158 46.6312 63.4151
+S   58.5521 46.5894 63.3094
+S   58.6278 46.6630 63.2534
+S   58.7346 46.6286 63.2529
+S   58.7906 46.6555 63.2257
+S   58.7661 46.7957 63.2051
+S   58.7301 46.9615 63.1918
+S   58.7188 46.9947 63.2616
+S   58.8518 46.9778 63.3330
+S   58.9336 46.8769 63.4275
+S   58.8914 46.8891 63.5058
+S   58.7540 46.8359 63.6422
+S   58.6174 46.7644 63.6392
+S   58.5686 46.7835 63.5598
+S   58.5948 46.7864 63.5964
+S   58.6668 46.7902 63.6215
+S   58.7962 46.7352 63.5768
+S   58.8810 46.6693 63.5517
+S   58.9395 46.7055 63.4498
+S   59.1163 46.8297 63.2610
+S   59.3363 46.9326 63.0222
+S   59.6435 46.8983 62.9446
+S   59.8166 46.9013 62.9864
+S   59.9792 46.8207 63.0287
+S   60.1077 46.8113 63.1423
+S   60.1619 46.8909 63.2465
+S   60.2369 47.0139 63.3471
+S   60.2350 47.1594 63.4111
+S   60.0363 47.2886 63.4857
+S   59.9321 47.4390 63.4981
+S   59.7239 47.4872 63.5728
+S   59.5784 47.6991 63.6349
+S   59.4352 47.9868 63.6854
+S   59.2303 48.2392 63.7219
+S   59.0132 48.3523 63.7032
+S   58.9787 48.4237 63.5726
+S   59.0395 48.4906 63.4813
+S   59.0654 48.4535 63.4341
+S   59.0836 48.5709 63.3683
+S   59.1321 48.4743 63.3948
+S   59.2685 48.5048 63.5508
+S   59.4564 48.5219 63.7728
+S   59.5529 48.5291 64.0798
+S   59.6131 48.5479 64.5070
+S   59.6145 48.4646 65.0533
+S   59.4634 48.5006 65.4792
+S   59.3639 48.5688 65.8063
+S   59.3267 48.6693 66.0882
+S   59.3020 48.7082 66.1076
+S   59.2659 48.6050 66.1207
+S   59.2788 48.5419 66.0402
+S   59.3855 48.4708 66.0273
+S   59.4729 48.4036 66.1010
+S   59.4486 48.3569 66.2284
+S   59.3206 48.3605 66.3168
+S   59.0931 48.4844 66.4812
+S   59.0404 48.5155 66.5409
+S   58.9820 48.5847 66.5505
+S   58.8606 48.7591 66.6222
+S   58.7233 48.7993 66.7617
+S   58.5415 48.8206 66.9117
+S   58.4214 48.8510 66.9893
+S   58.3074 48.7733 67.0047
+S   58.1844 48.7235 66.8885
+S   58.0395 48.5867 66.9840
+S   58.0300 48.4465 67.0745
+S   57.9786 48.4736 67.0315
+S   57.9920 48.4648 67.0946
+S   57.9496 48.5061 67.1354
+S   58.1137 48.5216 67.2543
+S   58.2179 48.3843 67.4303
+S   58.3102 48.2932 67.5413
+S   58.3971 48.2329 67.5697
+S   58.3724 48.3576 67.5742
+S   58.3404 48.5340 67.6414
+S   58.4413 48.6848 67.7491
+S   58.5506 48.7153 67.8587
+S   58.5730 48.7720 67.8484
+S   58.5228 48.7517 67.8779
+S   58.4411 48.7718 67.9252
+S   58.3926 48.7777 68.0690
+S   58.3782 48.7993 68.0749
+S   58.3631 48.7227 68.0522
+S   58.4259 48.5592 68.1139
+S   58.4074 48.5370 68.1865
+S   58.2975 48.5273 68.3248
+S   58.2487 48.5258 68.3911
+S   58.3599 48.6033 68.4111
+S   58.4211 48.6270 68.3726
+S   58.3812 48.6126 68.4793
+S   58.4041 48.5610 68.6218
+S   58.4487 48.6036 68.5671
+S   58.4905 48.6383 68.5367
+S   58.4774 48.7156 68.6330
+S   58.4644 48.8097 68.7089

2b7a_ligand_native_411/MCpath10.xyz

@@ -0,0 +1,97 @@
+95
+95
+S   59.1525 46.9107 60.9253
+S   59.1383 46.9341 60.9112
+S   59.2279 46.9745 60.8371
+S   59.3542 46.9884 60.8287
+S   59.4035 47.0602 60.8718
+S   59.3247 47.0858 60.9711
+S   59.2787 47.0508 61.1812
+S   59.2254 47.1286 61.3518
+S   59.1416 47.1851 61.3915
+S   59.2593 47.2532 61.3574
+S   59.3850 47.2838 61.2633
+S   59.3034 47.2741 61.1724
+S   59.2314 47.1546 61.1750
+S   59.1458 47.1970 61.2492
+S   59.1760 47.2649 61.4016
+S   59.1915 47.2553 61.6267
+S   59.2543 47.2647 61.8600
+S   59.2209 47.2770 62.0382
+S   59.2622 47.2464 62.2236
+S   59.3146 47.2574 62.4046
+S   59.3086 47.3828 62.6137
+S   59.2379 47.5662 62.8366
+S   59.2445 47.6882 62.9716
+S   59.1857 47.6626 63.0675
+S   59.2130 47.5998 63.1026
+S   59.2797 47.6673 63.0600
+S   59.2780 47.7045 63.0657
+S   59.2729 47.6306 63.0962
+S   59.2974 47.5343 63.1349
+S   59.2787 47.4946 63.1185
+S   59.2667 47.4566 63.0044
+S   59.2090 47.5177 62.9261
+S   59.1604 47.5215 63.0190
+S   59.1045 47.4851 63.2177
+S   59.0514 47.5152 63.3520
+S   59.0242 47.5977 63.3969
+S   59.0839 47.6650 63.4535
+S   59.2434 47.6473 63.5300
+S   59.2079 47.6519 63.5587
+S   59.1460 47.6746 63.6365
+S   59.0841 47.7350 63.6837
+S   59.2026 47.7738 63.7001
+S   59.2878 47.8078 63.7970
+S   59.3192 47.8422 63.9704
+S   59.3386 47.8560 64.0571
+S   59.3816 47.8363 64.1205
+S   59.4058 47.7471 64.2499
+S   59.4345 47.6967 64.2733
+S   59.3624 47.5860 64.3215
+S   59.2094 47.6114 64.2899
+S   59.1665 47.6249 64.3581
+S   59.1343 47.6075 64.4708
+S   59.2517 47.5610 64.4816
+S   59.4366 47.5348 64.4699
+S   59.6831 47.3972 64.5371
+S   59.6967 47.4837 64.5730
+S   59.6448 47.5528 64.6956
+S   59.5400 47.5548 64.8534
+S   59.3865 47.4794 64.8786
+S   59.3134 47.4473 64.8488
+S   59.2772 47.5203 64.8323
+S   59.1402 47.7596 64.8181
+S   59.1120 48.0023 64.9254
+S   59.1279 47.9620 65.1847
+S   59.1191 47.9728 65.4962
+S   59.1608 48.2351 65.6887
+S   59.2792 48.4530 65.8257
+S   59.3720 48.3492 65.8484
+S   59.3456 48.3117 65.7135
+S   59.2505 48.3043 65.6240
+S   59.1643 48.4343 65.7047
+S   59.1996 48.5226 65.9149
+S   59.2941 48.6537 66.0888
+S   59.2927 48.7490 66.2110
+S   59.2544 48.7159 66.2720
+S   59.2427 48.6766 66.3274
+S   59.2427 48.5833 66.3782
+S   59.2396 48.5793 66.4427
+S   59.1721 48.5183 66.4491
+S   59.0554 48.5868 66.3918
+S   59.0190 48.6321 66.3745
+S   59.1056 48.5154 66.5182
+S   59.2239 48.4621 66.6542
+S   59.3484 48.4916 66.6797
+S   59.4359 48.5067 66.6392
+S   59.4224 48.5894 66.7329
+S   59.2115 48.7251 66.8783
+S   59.0038 48.8231 67.0849
+S   59.0004 48.8080 67.3343
+S   58.9381 48.7541 67.6915
+S   58.8359 48.8433 67.9997
+S   58.6936 48.9089 68.0553
+S   58.4076 48.9565 68.0110
+S   58.1437 48.8254 68.1007
+S   57.9027 48.4786 68.2809

2b7a_ligand_native_411/MCpath11.xyz

@@ -0,0 +1,128 @@
+126
+126
+S   59.2556 46.9045 60.7069
+S   59.2825 46.9048 60.7678
+S   59.3459 46.9305 60.7403
+S   59.3510 46.9802 60.6584
+S   59.3220 46.9874 60.5510
+S   59.3342 46.8990 60.5081
+S   59.3133 46.8815 60.5029
+S   59.2229 46.9192 60.6062
+S   59.2771 47.0278 60.5974
+S   59.4347 47.0885 60.5864
+S   59.4823 47.0705 60.5603
+S   59.4911 47.0659 60.5488
+S   59.5473 47.1893 60.5422
+S   59.4719 47.2468 60.4917
+S   59.3821 47.2653 60.5146
+S   59.3143 47.3934 60.4861
+S   59.3514 47.4508 60.4503
+S   59.4620 47.4265 60.4311
+S   59.6316 47.4536 60.3748
+S   59.7412 47.5738 60.2366
+S   59.8542 47.5608 60.1921
+S   59.8240 47.4984 60.3590
+S   59.7645 47.4543 60.4596
+S   59.7980 47.3317 60.4939
+S   59.8812 47.2706 60.4850
+S   59.9522 47.2279 60.3878
+S   60.0861 47.3499 60.3609
+S   60.2629 47.5587 60.3596
+S   60.5104 47.6066 60.4409
+S   60.6832 47.6513 60.3955
+S   60.8580 47.5133 60.3454
+S   60.9182 47.3607 60.2100
+S   60.8304 47.1756 60.1899
+S   60.8224 47.2415 60.1498
+S   60.8405 47.2442 60.1101
+S   60.7034 47.3184 60.0876
+S   60.5778 47.2954 60.0753
+S   60.5068 47.2349 60.1756
+S   60.5393 47.3055 60.2992
+S   60.5213 47.3661 60.3701
+S   60.5637 47.4111 60.4625
+S   60.6420 47.3854 60.5066
+S   60.7665 47.4055 60.5897
+S   60.7871 47.4467 60.6987
+S   60.5987 47.4846 60.7387
+S   60.4553 47.5289 60.7612
+S   60.3706 47.5570 60.9322
+S   60.2230 47.6512 61.3110
+S   60.0835 47.7413 61.8486
+S   59.7811 47.8319 62.4035
+S   59.4367 47.8326 62.7883
+S   59.1829 47.8699 63.0119
+S   59.0225 47.7705 63.0942
+S   58.9206 47.7261 63.0796
+S   58.8963 47.6788 63.0055
+S   58.8521 47.6556 62.8971
+S   58.8198 47.6697 62.7439
+S   58.7767 47.6429 62.5771
+S   58.7456 47.5849 62.3761
+S   58.7225 47.5349 62.2035
+S   58.6704 47.4772 62.1280
+S   58.7027 47.4476 62.0898
+S   58.7730 47.3908 62.0649
+S   58.8317 47.4380 62.0346
+S   58.8519 47.4732 62.0118
+S   58.8731 47.4749 62.2124
+S   58.7441 47.4202 62.4694
+S   58.5484 47.4532 62.6255
+S   58.4328 47.5063 62.7845
+S   58.5011 47.5233 63.0215
+S   58.6325 47.5839 63.2750
+S   58.6747 47.6924 63.3978
+S   58.5939 47.8050 63.5299
+S   58.4994 48.1194 63.6518
+S   58.4957 48.4261 63.8017
+S   58.5692 48.4039 64.0706
+S   58.4919 48.2010 64.2139
+S   58.3450 48.1335 64.3013
+S   58.2499 48.2457 64.5151
+S   58.0809 48.2228 64.7825
+S   57.8955 48.1192 65.0769
+S   57.8188 48.1165 65.2085
+S   57.7360 47.9134 65.3330
+S   57.5403 47.8259 65.3960
+S   57.4372 47.7319 65.3793
+S   57.2797 47.6534 65.4083
+S   57.1773 47.5111 65.4260
+S   57.1079 47.4350 65.4952
+S   57.0167 47.3799 65.5828
+S   57.0283 47.2466 65.6430
+S   56.9771 47.2092 65.7770
+S   56.9138 47.3283 65.9484
+S   57.0147 47.4882 66.1220
+S   57.1259 47.6504 66.3998
+S   57.1861 47.7141 66.7165
+S   57.0862 47.7412 66.9365
+S   56.8875 47.7595 67.0925
+S   56.7764 47.6621 67.3252
+S   56.5332 47.7307 67.4788
+S   56.4161 47.7894 67.6341
+S   56.4169 47.8537 67.6726
+S   56.3941 47.7611 67.4583
+S   56.3024 47.6983 67.2504
+S   56.2610 47.6571 67.1167
+S   56.2671 47.5391 66.9298
+S   56.3598 47.4201 66.7794
+S   56.4406 47.3761 66.6060
+S   56.3800 47.4729 66.4698
+S   56.3151 47.6163 66.4241
+S   56.2360 47.5583 66.4858
+S   56.1905 47.5241 66.5484
+S   56.1572 47.6165 66.5237
+S   56.2105 47.6217 66.5344
+S   56.2968 47.6290 66.5456
+S   56.2645 47.4107 66.5109
+S   56.1658 47.2372 66.4036
+S   56.0722 47.1870 66.2825
+S   56.1109 47.1764 66.2220
+S   56.0786 47.2301 66.1855
+S   56.0232 47.2817 66.2003
+S   56.0658 47.2729 66.2922
+S   56.1081 47.2190 66.3842
+S   56.0453 47.2654 66.4519
+S   55.9415 47.2396 66.5519
+S   55.7210 47.1469 66.6089
+S   55.4125 47.1969 66.7003

2b7a_ligand_native_411/MCpath12.xyz

@@ -0,0 +1,145 @@
+143
+143
+S   59.2798 46.9481 60.9612
+S   59.2691 46.8514 60.8544
+S   59.2433 46.8307 60.7572
+S   59.2285 46.8474 60.7167
+S   59.2363 46.8046 60.6802
+S   59.1886 46.8312 60.6447
+S   59.2188 46.7786 60.6696
+S   59.3552 46.8253 60.7208
+S   59.5338 46.8810 60.6531
+S   59.7075 46.7865 60.6024
+S   59.6942 46.7055 60.5336
+S   59.5976 46.6524 60.4130
+S   59.5328 46.6852 60.4364
+S   59.4996 46.7203 60.5062
+S   59.4638 46.8191 60.4789
+S   59.3678 46.7599 60.4323
+S   59.3545 46.6583 60.4689
+S   59.4298 46.7028 60.4853
+S   59.4136 46.7913 60.4322
+S   59.5487 46.8229 60.3876
+S   59.6349 46.7150 60.3705
+S   59.4478 46.5858 60.4424
+S   59.3724 46.5519 60.4027
+S   59.3152 46.4765 60.3473
+S   59.3016 46.4975 60.3596
+S   59.3968 46.5760 60.3276
+S   59.5520 46.5270 60.2796
+S   59.6230 46.5000 60.2607
+S   59.5897 46.5502 60.2674
+S   59.5245 46.5608 60.2310
+S   59.5776 46.5635 60.1480
+S   59.6759 46.3905 60.2468
+S   59.7355 46.2240 60.2330
+S   59.8109 46.2621 60.2129
+S   59.7465 46.4010 60.2634
+S   59.6425 46.5298 60.2981
+S   59.5744 46.5842 60.3922
+S   59.4205 46.5865 60.4239
+S   59.4080 46.5566 60.4776
+S   59.4611 46.4327 60.6267
+S   59.4892 46.3983 60.7581
+S   59.5308 46.3914 61.0290
+S   59.4510 46.4505 61.4992
+S   59.3210 46.6350 61.9818
+S   59.2663 46.8618 62.3859
+S   59.2203 47.0207 62.6889
+S   59.1376 47.0301 62.9248
+S   59.1438 46.9753 63.0827
+S   59.1436 47.0670 63.1112
+S   59.1654 47.1606 63.0643
+S   59.1637 47.1810 62.9330
+S   59.2357 47.1768 62.7367
+S   59.3185 47.1797 62.5162
+S   59.2180 47.2869 62.3293
+S   59.2081 47.4247 62.1810
+S   59.3412 47.4600 62.1766
+S   59.3842 47.4977 62.2172
+S   59.3347 47.5714 62.2405
+S   59.3374 47.5923 62.2966
+S   59.4845 47.5265 62.4571
+S   59.5676 47.5220 62.5781
+S   59.6523 47.4874 62.6677
+S   59.6987 47.5025 62.6761
+S   59.7070 47.4030 62.7036
+S   59.7201 47.3827 62.7236
+S   59.5275 47.4211 62.6603
+S   59.4246 47.4992 62.6426
+S   59.4199 47.6061 62.6631
+S   59.4001 47.7110 62.8072
+S   59.4184 47.8014 63.0440
+S   59.3857 47.7592 63.4260
+S   59.3767 47.6448 63.7622
+S   59.4057 47.4742 63.9035
+S   59.4130 47.4347 64.0104
+S   59.4442 47.4265 64.0715
+S   59.3562 47.4237 63.9450
+S   59.3047 47.4386 63.8400
+S   59.3344 47.4818 63.7784
+S   59.3547 47.5759 63.6895
+S   59.4007 47.5959 63.6262
+S   59.4979 47.5228 63.7439
+S   59.4167 47.5126 63.9304
+S   59.2957 47.5257 64.2967
+S   59.2085 47.5328 64.6647
+S   59.1394 47.5732 64.8762
+S   59.1189 47.5104 64.9996
+S   59.0927 47.4733 64.9891
+S   59.1403 47.4383 64.9709
+S   59.1467 47.4755 64.9962
+S   59.1446 47.4559 65.0574
+S   59.3537 47.4802 65.1649
+S   59.5289 47.4047 65.3354
+S   59.5778 47.4818 65.6225
+S   59.5231 47.6039 65.9339
+S   59.4620 47.8801 66.0783
+S   59.5479 47.9196 66.1167
+S   59.6534 47.8691 66.2065
+S   59.7072 47.9926 66.3780
+S   59.7552 48.2280 66.5670
+S   59.6815 48.4158 66.8304
+S   59.8148 48.3415 67.0894
+S   59.8603 48.3447 67.1953
+S   59.9321 48.4485 67.2685
+S   60.0312 48.6358 67.2742
+S   60.2287 48.9575 67.2139
+S   60.4784 49.2325 67.2522
+S   60.6341 49.4957 67.3073
+S   60.8179 49.7035 67.5626
+S   60.9851 49.7931 67.8230
+S   61.1778 49.7419 67.9927
+S   61.3478 49.7162 68.2121
+S   61.3635 49.7874 68.2915
+S   61.2201 49.7168 68.4051
+S   60.9249 49.7267 68.5359
+S   60.5663 49.6438 68.7917
+S   60.2041 49.6329 68.9730
+S   59.8333 49.5832 69.1030
+S   59.4825 49.4308 69.1794
+S   59.1754 49.2839 69.2433
+S   59.0362 49.2666 69.2344
+S   58.9976 49.1958 69.1921
+S   58.9367 49.0569 69.1611
+S   58.8568 49.0698 69.1794
+S   58.7020 49.1280 69.1670
+S   58.5703 49.2262 69.1277
+S   58.4783 49.2070 69.1205
+S   58.4378 49.2321 69.0232
+S   58.3818 49.3784 68.9200
+S   58.3136 49.4827 68.7948
+S   58.2986 49.4969 68.8099
+S   58.2429 49.4952 68.8724
+S   58.1524 49.5492 68.9102
+S   58.2036 49.4935 68.9768
+S   58.2805 49.5074 68.9148
+S   58.3948 49.5055 68.9191
+S   58.5031 49.5044 69.0403
+S   58.5349 49.5716 69.1259
+S   58.5358 49.5055 69.1210
+S   58.5525 49.4566 69.1396
+S   58.4576 49.4340 69.1882
+S   58.3425 49.5070 69.3234
+S   58.3002 49.6155 69.4536
+S   58.2450 49.6330 69.6329

2b7a_ligand_native_411/MCpath13.xyz

@@ -0,0 +1,140 @@
+138
+138
+S   59.3105 46.9182 60.8180
+S   59.2735 46.9056 60.7587
+S   59.3070 46.9059 60.6609
+S   59.3286 46.8624 60.6005
+S   59.3224 46.8790 60.5348
+S   59.3799 46.8216 60.5130
+S   59.3122 46.7152 60.4900
+S   59.2235 46.7944 60.5031
+S   59.2645 46.8042 60.4983
+S   59.3801 46.7128 60.4349
+S   59.3813 46.6719 60.3518
+S   59.5027 46.6928 60.2909
+S   59.5930 46.7193 60.2094
+S   59.5658 46.7180 60.2138
+S   59.5507 46.7604 60.2822
+S   59.5373 46.7232 60.2986
+S   59.5109 46.6333 60.2495
+S   59.4647 46.5914 60.1643
+S   59.4111 46.6778 60.1991
+S   59.3465 46.8612 60.2487
+S   59.2551 46.8603 60.4149
+S   59.3557 46.7368 60.4386
+S   59.3989 46.7098 60.4678
+S   59.4291 46.6712 60.6019
+S   59.3818 46.6915 60.6853
+S   59.3027 46.6665 60.7054
+S   59.3377 46.6784 60.6548
+S   59.4132 46.5819 60.7314
+S   59.4770 46.4847 60.7116
+S   59.5105 46.4394 60.6423
+S   59.5712 46.5857 60.4722
+S   59.5720 46.6797 60.4574
+S   59.5206 46.6558 60.4739
+S   59.5450 46.5281 60.5420
+S   59.5102 46.4209 60.5322
+S   59.3500 46.3963 60.4339
+S   59.3819 46.4318 60.4238
+S   59.4911 46.3627 60.4117
+S   59.5681 46.3513 60.3780
+S   59.6818 46.4791 60.1824
+S   59.6384 46.5148 60.0559
+S   59.5367 46.5233 60.1560
+S   59.4684 46.5469 60.3118
+S   59.3881 46.5014 60.4343
+S   59.3625 46.4490 60.5272
+S   59.3440 46.4733 60.4842
+S   59.4226 46.4590 60.4536
+S   59.4808 46.5338 60.5480
+S   59.5878 46.5688 60.6515
+S   59.5724 46.5676 60.5857
+S   59.5455 46.5986 60.3976
+S   59.6023 46.5775 60.2477
+S   59.6140 46.4565 60.2253
+S   59.6149 46.4811 60.3246
+S   59.6777 46.4808 60.4647
+S   59.7578 46.4401 60.5891
+S   59.6861 46.3593 60.6766
+S   59.6333 46.3703 60.8152
+S   59.5397 46.5280 61.3254
+S   59.3475 46.7629 62.1617
+S   59.2535 47.0189 62.9123
+S   59.1014 47.2068 63.3457
+S   59.0377 47.3173 63.5611
+S   58.8820 47.5279 63.6072
+S   58.8013 47.5829 63.6896
+S   58.7199 47.5031 63.7775
+S   58.6141 47.4436 63.8045
+S   58.5709 47.3898 63.7754
+S   58.5194 47.2358 63.8587
+S   58.4377 47.2336 63.9486
+S   58.3669 47.2788 63.9875
+S   58.3813 47.2748 64.1490
+S   58.3793 47.3626 64.3236
+S   58.4476 47.4641 64.5587
+S   58.5533 47.6317 64.7729
+S   58.5543 47.7228 64.9520
+S   58.4913 47.8069 65.1405
+S   58.5226 47.8915 65.3287
+S   58.5796 47.8882 65.5372
+S   58.6876 47.9450 65.7026
+S   58.7364 48.0240 65.7827
+S   58.7283 48.0992 65.8105
+S   58.7382 48.1958 65.8162
+S   58.7598 48.2307 65.7975
+S   58.6764 48.2192 65.9048
+S   58.5827 48.2869 66.0517
+S   58.4384 48.4887 66.1715
+S   58.2479 48.6573 66.2625
+S   58.0955 48.7475 66.4278
+S   58.0055 48.7115 66.7295
+S   57.9739 48.6773 67.0998
+S   58.1187 48.6839 67.4050
+S   58.2809 48.8981 67.6072
+S   58.4695 49.0236 67.8610
+S   58.7038 49.0798 67.9622
+S   58.9065 49.2507 68.0663
+S   59.0742 49.4370 68.0682
+S   59.2194 49.5220 68.0315
+S   59.3181 49.5710 68.0838
+S   59.3870 49.6203 68.2263
+S   59.4674 49.6917 68.3563
+S   59.4818 49.6191 68.3962
+S   59.5770 49.6401 68.3478
+S   59.6608 49.8168 68.3284
+S   59.8506 50.1063 68.3060
+S   59.9501 50.2418 68.4802
+S   59.9636 50.3537 68.5433
+S   59.9237 50.3332 68.5155
+S   59.9965 50.2322 68.4921
+S   60.0806 50.1315 68.6427
+S   60.1801 50.0769 68.6602
+S   60.2502 49.9788 68.6053
+S   60.3064 49.8722 68.6154
+S   60.3354 49.7078 68.6492
+S   60.3960 49.5659 68.6277
+S   60.4667 49.5635 68.6778
+S   60.4740 49.5971 68.8216
+S   60.4202 49.5955 68.9757
+S   60.3262 49.5348 69.0495
+S   60.1557 49.5390 69.1538
+S   60.0621 49.5609 69.2627
+S   60.1741 49.5897 69.4842
+S   60.2158 49.6503 69.7019
+S   60.2912 49.6971 69.7863
+S   60.3318 49.6447 69.7525
+S   60.2534 49.6891 69.7347
+S   60.2259 49.5465 69.6419
+S   60.2221 49.3710 69.6294
+S   60.2843 49.2595 69.6423
+S   60.3096 49.4246 69.6315
+S   60.3006 49.6305 69.6953
+S   60.2103 49.7405 69.7599
+S   60.1314 49.7556 69.8447
+S   60.2875 49.6648 70.0387
+S   60.4803 49.7026 70.2132
+S   60.5748 49.7527 70.2603
+S   60.7172 49.7310 70.3532
+S   60.9928 49.6391 70.4554

2b7a_ligand_native_411/MCpath14.xyz

@@ -0,0 +1,120 @@
+118
+118
+S   59.3676 46.7764 60.8273
+S   59.3609 46.8029 60.9113
+S   59.2999 46.7947 60.9517
+S   59.2728 46.8744 60.9368
+S   59.3081 46.9138 60.8968
+S   59.3885 46.8016 60.9503
+S   59.4255 46.6891 60.9119
+S   59.4335 46.6412 60.9155
+S   59.4323 46.5910 61.0282
+S   59.4241 46.5370 61.1452
+S   59.3449 46.6587 61.1745
+S   59.3015 46.6755 61.1654
+S   59.3624 46.7500 61.1224
+S   59.4839 46.7356 61.0989
+S   59.5185 46.7519 61.0737
+S   59.4254 46.6666 61.1599
+S   59.2783 46.5955 61.2777
+S   59.2525 46.6327 61.3686
+S   59.2849 46.7436 61.4047
+S   59.3321 46.7981 61.4623
+S   59.4666 46.7993 61.4797
+S   59.5897 46.8107 61.4574
+S   59.4243 46.8912 61.4328
+S   59.3210 46.9038 61.4363
+S   59.4578 46.8073 61.4544
+S   59.4537 46.6595 61.4077
+S   59.3732 46.6523 61.3122
+S   59.5065 46.6200 61.2303
+S   59.6009 46.4869 61.2864
+S   59.5666 46.4343 61.4810
+S   59.5984 46.4038 61.6690
+S   59.5350 46.4377 61.7987
+S   59.2523 46.6262 62.1243
+S   58.9728 46.8787 62.6241
+S   58.9382 47.0864 63.1457
+S   58.9252 47.1930 63.3453
+S   58.9686 47.1873 63.3613
+S   58.9763 47.2986 63.3597
+S   58.9447 47.5092 63.3318
+S   58.8702 47.6246 63.2932
+S   58.7177 47.5071 63.3255
+S   58.7069 47.4355 63.3426
+S   58.7537 47.4824 63.2509
+S   58.8087 47.5817 63.1734
+S   58.7645 47.5106 63.1395
+S   58.7172 47.3622 63.0795
+S   58.7993 47.3985 62.9914
+S   58.8792 47.3290 62.9477
+S   59.0066 47.3615 62.9880
+S   59.1937 47.4893 63.0171
+S   59.3736 47.5758 63.1004
+S   59.4864 47.4563 63.2433
+S   59.6768 47.3607 63.4290
+S   59.7782 47.3318 63.5519
+S   59.8101 47.5113 63.6148
+S   59.7889 47.6470 63.6986
+S   59.6618 47.7366 63.8286
+S   59.6080 47.7141 64.1046
+S   59.5633 47.7958 64.3365
+S   59.5692 47.7684 64.5410
+S   59.4783 47.8092 64.6274
+S   59.5166 47.8632 64.7316
+S   59.5200 47.8983 64.7096
+S   59.4976 47.9187 64.6849
+S   59.4981 47.7680 64.7093
+S   59.3982 47.5708 64.7530
+S   59.1494 47.5822 64.6976
+S   59.0200 47.6887 64.6337
+S   59.0929 47.6857 64.7085
+S   59.0976 47.7180 64.8762
+S   59.1061 47.7929 65.0438
+S   59.0750 47.8798 65.2530
+S   59.0410 47.8768 65.5113
+S   59.1083 47.8047 65.8004
+S   59.0641 47.6537 66.1771
+S   58.9160 47.7195 66.4854
+S   58.7480 47.8668 66.7991
+S   58.5245 48.0067 66.9668
+S   58.2727 48.1249 67.0679
+S   58.1561 48.0517 67.0658
+S   58.0810 48.0731 66.9774
+S   58.1106 47.9769 66.9388
+S   57.9672 47.9553 66.8904
+S   58.0077 47.9665 66.8723
+S   58.2031 47.9220 66.9664
+S   58.3346 47.8524 67.0371
+S   58.3147 47.9538 67.1253
+S   58.2405 47.9675 67.3080
+S   58.2032 47.8935 67.5793
+S   58.2189 47.9615 67.7053
+S   58.2852 47.8771 67.7380
+S   58.3325 47.9576 67.7106
+S   58.3393 47.9651 67.7847
+S   58.3433 48.0167 67.8595
+S   58.3334 48.1327 67.9619
+S   58.3592 48.1275 68.0615
+S   58.4305 48.1538 68.1760
+S   58.5813 48.3091 68.3353
+S   58.6847 48.5428 68.4134
+S   58.8041 48.7229 68.4540
+S   59.0761 48.8260 68.5303
+S   59.3262 49.0828 68.5597
+S   59.5210 49.1788 68.6287
+S   59.6496 49.1932 68.5313
+S   59.7338 49.1699 68.3908
+S   59.8326 49.1779 68.3812
+S   59.8714 49.2726 68.4061
+S   59.7946 49.3481 68.5207
+S   59.8266 49.4068 68.6554
+S   59.7916 49.3531 68.8528
+S   59.6594 49.4999 69.0401
+S   59.7127 49.5003 69.2657
+S   59.7447 49.5609 69.4281
+S   59.8433 49.6554 69.5801
+S   59.9067 49.7411 69.7487
+S   59.9258 49.6871 69.8558
+S   59.8973 49.5701 70.0158
+S   59.7961 49.5118 70.1378

2b7a_ligand_native_411/MCpath15.xyz

@@ -0,0 +1,188 @@
+186
+186
+S   59.2049 47.1288 60.7709
+S   59.2402 47.1557 60.6832
+S   59.2919 47.2047 60.6032
+S   59.3270 47.0676 60.5755
+S   59.3234 46.9751 60.5140
+S   59.3375 47.0635 60.5387
+S   59.3571 47.2806 60.5802
+S   59.3605 47.2666 60.5796
+S   59.2826 47.2493 60.4909
+S   59.2299 47.3326 60.5137
+S   59.2824 47.3855 60.6208
+S   59.3633 47.3666 60.7065
+S   59.3963 47.3508 60.6822
+S   59.4424 47.3411 60.6372
+S   59.3964 47.2855 60.6133
+S   59.4209 47.2638 60.6023
+S   59.4774 47.2329 60.6621
+S   59.5229 47.2030 60.6480
+S   59.4872 47.3114 60.5206
+S   59.4461 47.4046 60.4061
+S   59.3943 47.3771 60.3866
+S   59.4368 47.3889 60.3213
+S   59.4843 47.4451 60.3201
+S   59.4851 47.4884 60.3269
+S   59.4711 47.4852 60.4257
+S   59.5392 47.3422 60.5199
+S   59.5912 47.1741 60.5566
+S   59.4815 47.1626 60.5006
+S   59.3313 47.3364 60.5089
+S   59.3352 47.4186 60.5904
+S   59.3347 47.5113 60.5433
+S   59.3722 47.5875 60.4763
+S   59.4352 47.6139 60.4580
+S   59.3922 47.6464 60.5056
+S   59.4805 47.6775 60.5923
+S   59.5599 47.6182 60.5935
+S   59.5442 47.5998 60.5750
+S   59.5375 47.5870 60.6474
+S   59.5482 47.5687 60.7138
+S   59.5626 47.6525 60.6565
+S   59.4645 47.4955 60.4992
+S   59.5923 47.3440 60.4505
+S   59.7529 47.3890 60.3894
+S   59.8115 47.3849 60.3274
+S   59.8346 47.3456 60.3514
+S   59.8561 47.4219 60.3120
+S   59.7893 47.5236 60.2554
+S   59.7599 47.4748 60.2102
+S   59.7855 47.3873 60.2649
+S   59.6932 47.3434 60.3700
+S   59.6223 47.3434 60.4172
+S   59.5988 47.3428 60.4353
+S   59.6354 47.4423 60.4801
+S   59.5166 47.4296 60.4743
+S   59.3633 47.4460 60.4859
+S   59.3887 47.5561 60.5410
+S   59.6220 47.6388 60.6162
+S   59.7325 47.7050 60.7099
+S   59.6610 47.8034 60.7031
+S   59.5780 47.8214 60.6617
+S   59.5431 47.7333 60.5999
+S   59.5560 47.7477 60.5565
+S   59.6182 47.6507 60.5670
+S   59.5951 47.4956 60.4923
+S   59.6163 47.4333 60.3679
+S   59.7049 47.3961 60.2698
+S   59.7261 47.3576 60.3399
+S   59.7069 47.3072 60.3559
+S   59.6091 47.3366 60.2841
+S   59.6303 47.4227 60.2540
+S   59.6238 47.4345 60.2828
+S   59.4196 47.4476 60.2596
+S   59.3590 47.4213 60.3870
+S   59.3445 47.5265 60.5023
+S   59.3962 47.5454 60.5531
+S   59.4290 47.3905 60.5063
+S   59.4603 47.3474 60.3540
+S   59.5657 47.3068 60.2413
+S   59.7157 47.2911 60.1335
+S   59.7307 47.2991 60.0262
+S   59.7645 47.4062 60.0628
+S   59.6489 47.4446 60.3210
+S   59.4757 47.4104 60.6101
+S   59.3902 47.4477 60.8581
+S   59.4276 47.6919 61.6171
+S   59.4317 47.9482 62.6938
+S   59.3681 48.2804 63.4389
+S   59.1844 48.5625 63.7378
+S   59.1037 48.5886 63.7531
+S   59.1261 48.4002 63.7284
+S   59.1099 48.1582 63.6188
+S   59.0745 48.0712 63.4071
+S   59.0381 48.0105 63.2941
+S   59.0005 47.9468 63.1353
+S   58.9619 47.8214 62.9924
+S   58.9538 47.6884 62.9816
+S   58.9009 47.5532 62.9540
+S   58.9499 47.4241 62.8689
+S   58.9122 47.2408 62.8555
+S   58.8466 47.1613 62.8083
+S   58.6238 47.1912 62.7638
+S   58.2974 47.2112 62.7481
+S   57.9719 47.3063 62.9022
+S   57.7070 47.4106 63.0095
+S   57.5119 47.4883 63.0375
+S   57.4078 47.3916 63.1356
+S   57.2597 47.4607 63.2401
+S   57.0935 47.5283 63.2798
+S   56.9915 47.6411 63.3058
+S   57.0251 47.6352 63.4149
+S   57.1106 47.6741 63.5279
+S   57.0172 47.6670 63.5860
+S   56.9283 47.5825 63.6949
+S   56.8236 47.6483 63.7135
+S   56.6887 47.7179 63.7132
+S   56.5785 47.6541 63.8182
+S   56.4949 47.5025 64.0341
+S   56.4405 47.5326 64.2962
+S   56.4240 47.6087 64.6112
+S   56.4487 47.7228 64.8116
+S   56.5317 47.9395 64.8201
+S   56.6691 48.0837 64.8843
+S   56.7960 48.1896 65.0502
+S   56.8897 48.2259 65.2479
+S   56.8824 48.3597 65.3995
+S   56.9214 48.5282 65.5403
+S   56.9664 48.6376 65.6927
+S   57.0021 48.7317 65.7980
+S   57.1798 48.6262 65.9182
+S   57.3571 48.7194 66.0501
+S   57.5470 48.8022 66.1418
+S   57.6953 48.8408 66.1794
+S   57.7822 48.9829 66.2807
+S   57.9607 49.1484 66.4243
+S   58.0041 49.2763 66.5945
+S   57.9996 49.2232 66.6057
+S   57.9541 49.1991 66.6550
+S   57.9513 49.3049 66.6817
+S   57.9149 49.5157 66.7991
+S   57.8963 49.7323 67.0324
+S   57.9443 49.8746 67.3399
+S   58.1328 50.0868 67.5308
+S   58.2408 50.1608 67.6798
+S   58.2440 50.0932 67.6729
+S   58.2284 49.9263 67.6109
+S   58.2589 49.8575 67.5556
+S   58.3712 49.8448 67.5588
+S   58.5985 49.7812 67.6355
+S   58.7977 49.7995 67.6615
+S   58.9036 49.7343 67.6717
+S   59.0311 49.6928 67.6421
+S   59.1157 49.7688 67.5435
+S   59.1960 49.7067 67.3954
+S   59.2904 49.5662 67.2116
+S   59.3695 49.5962 67.0713
+S   59.4455 49.5634 67.1205
+S   59.6212 49.4740 67.2451
+S   59.9480 49.5062 67.3431
+S   60.0985 49.5314 67.3668
+S   59.9525 49.5555 67.3228
+S   59.7968 49.6437 67.2530
+S   59.7654 49.5205 67.2629
+S   59.6830 49.5487 67.2798
+S   59.6812 49.5844 67.4702
+S   59.7109 49.6616 67.6111
+S   59.6232 49.7249 67.8330
+S   59.4810 49.8176 68.1279
+S   59.4091 49.8420 68.3249
+S   59.3491 49.8540 68.5230
+S   59.2935 49.7825 68.7890
+S   59.2238 49.7892 68.9313
+S   59.1555 49.8142 68.9060
+S   59.0744 49.9315 68.8224
+S   59.0133 49.8681 68.6866
+S   59.1115 49.7850 68.6582
+S   59.1814 49.6917 68.6443
+S   59.1903 49.6345 68.7051
+S   59.1614 49.5830 68.7972
+S   59.1370 49.6472 68.7403
+S   59.1834 49.6181 68.7684
+S   59.2703 49.5371 68.8675
+S   59.3056 49.4743 69.0015
+S   59.2269 49.4662 69.0805
+S   59.2311 49.4434 69.2545
+S   59.2743 49.4964 69.5090
+S   59.2706 49.5584 69.7046

2b7a_ligand_native_411/MCpath16.xyz

@@ -0,0 +1,113 @@
+111
+111
+S   59.2330 46.8531 60.9867
+S   59.2855 46.9049 61.0178
+S   59.3928 46.9016 61.0857
+S   59.4539 46.8514 61.0741
+S   59.4517 46.9014 61.0230
+S   59.4691 46.8223 60.9948
+S   59.4865 46.8062 61.0339
+S   59.4583 46.7520 61.0407
+S   59.3510 46.6833 61.0374
+S   59.3448 46.6275 61.0268
+S   59.3510 46.6339 61.0239
+S   59.3518 46.5900 61.0577
+S   59.2991 46.5737 61.0840
+S   59.3261 46.6679 61.1203
+S   59.3589 46.7382 61.2374
+S   59.3304 46.6860 61.4867
+S   59.2273 46.7776 61.6794
+S   59.2515 46.9165 61.7985
+S   59.2925 46.9997 61.9052
+S   59.3418 46.9114 62.0049
+S   59.3322 46.8175 62.1038
+S   59.3009 46.9120 62.1788
+S   59.2612 46.9595 62.3546
+S   59.2185 46.9796 62.5302
+S   59.2312 46.9087 62.7071
+S   59.2078 46.8582 62.8913
+S   59.1604 46.8433 62.9302
+S   59.0710 46.8863 62.8682
+S   59.0370 46.9565 62.8118
+S   59.0565 46.9665 62.7781
+S   59.0887 46.9125 62.8187
+S   59.0187 46.7826 62.9580
+S   59.0279 46.7301 63.0249
+S   59.2239 46.8018 63.0607
+S   59.3798 46.8645 63.1568
+S   59.4452 46.7807 63.1816
+S   59.4085 46.7965 63.0898
+S   59.4532 46.8213 63.0443
+S   59.5941 46.8570 62.9640
+S   59.5503 46.7825 62.9907
+S   59.4880 46.7651 63.0347
+S   59.4996 46.7147 63.1502
+S   59.5533 46.7178 63.3258
+S   59.4193 46.7092 63.4699
+S   59.4729 46.7048 63.6572
+S   59.5166 46.8088 63.7213
+S   59.4848 46.7978 63.7954
+S   59.4109 46.9696 63.7940
+S   59.3210 47.2480 63.8462
+S   59.1668 47.4964 63.9247
+S   59.0724 47.6155 64.0492
+S   59.0242 47.6590 64.3016
+S   58.9420 47.7943 64.4908
+S   58.9514 47.8531 64.7628
+S   59.0317 47.8830 64.9959
+S   59.0577 47.7713 65.1302
+S   59.0117 47.6703 65.3410
+S   58.9207 47.5944 65.5730
+S   58.7360 47.7318 65.7978
+S   58.6469 47.8955 65.9340
+S   58.5735 47.9716 66.0389
+S   58.4574 48.0280 66.1620
+S   58.3533 48.0931 66.3355
+S   58.3154 48.1806 66.5908
+S   58.2947 48.2244 66.8165
+S   58.3533 48.3119 67.0265
+S   58.4890 48.3942 67.2308
+S   58.6280 48.4119 67.3970
+S   58.7163 48.5183 67.5186
+S   58.6994 48.7735 67.4774
+S   58.7520 48.9026 67.4795
+S   58.8727 48.8882 67.5566
+S   59.0451 48.8229 67.5733
+S   59.2291 48.8486 67.5343
+S   59.3554 48.8970 67.4659
+S   59.4104 48.8526 67.3902
+S   59.4928 48.7795 67.3589
+S   59.5868 48.8195 67.3118
+S   59.7184 48.9490 67.3180
+S   59.9504 49.2296 67.4831
+S   60.2432 49.4744 67.6122
+S   60.4111 49.6400 67.6885
+S   60.5310 49.7107 67.8231
+S   60.6739 49.6930 68.1140
+S   60.8628 49.7668 68.4118
+S   61.0793 49.9239 68.6081
+S   61.2875 50.0358 68.7023
+S   61.4010 49.9831 68.7626
+S   61.4738 49.9985 68.7147
+S   61.4800 49.9111 68.6279
+S   61.5097 49.7537 68.5108
+S   61.5452 49.7633 68.2527
+S   61.5164 49.6440 68.0029
+S   61.4230 49.5635 67.9119
+S   61.3457 49.4781 67.8104
+S   61.3989 49.5390 67.7347
+S   61.4894 49.6651 67.8012
+S   61.4398 49.6425 67.8818
+S   61.3014 49.6512 67.9936
+S   61.2718 49.6607 68.1119
+S   61.3255 49.6231 68.3179
+S   61.2950 49.6437 68.4524
+S   61.3322 49.6379 68.5695
+S   61.3723 49.6630 68.5931
+S   61.5571 49.7786 68.6574
+S   61.6880 49.8306 68.8243
+S   61.7021 49.9991 69.0533
+S   61.7079 50.1299 69.2388
+S   61.6828 50.3019 69.3799
+S   61.5949 50.4434 69.5578
+S   61.5388 50.5680 69.7800

2b7a_ligand_native_411/MCpath17.xyz

@@ -0,0 +1,162 @@
+160
+160
+S   59.4497 46.8655 60.7855
+S   59.4732 46.9096 60.8092
+S   59.4151 46.8303 60.8550
+S   59.2872 46.8091 60.9656
+S   59.2252 46.8409 61.0146
+S   59.2819 46.8626 61.0415
+S   59.2953 46.9380 61.0015
+S   59.4257 46.9042 60.9901
+S   59.5142 46.8315 61.0299
+S   59.5190 46.7356 61.0495
+S   59.4915 46.7538 60.9797
+S   59.5679 46.6967 60.9859
+S   59.6002 46.6908 60.9902
+S   59.6033 46.7545 60.9823
+S   59.5749 46.8047 61.0416
+S   59.5442 46.7752 61.1554
+S   59.4722 46.8308 61.2507
+S   59.3462 46.8719 61.3916
+S   59.2498 46.8724 61.4188
+S   59.2644 46.8747 61.5248
+S   59.2508 46.8422 61.6103
+S   59.1981 46.6114 61.6215
+S   59.1663 46.4744 61.6294
+S   59.2185 46.4855 61.5908
+S   59.2571 46.5598 61.4885
+S   59.2889 46.6095 61.5529
+S   59.2465 46.6074 61.6096
+S   59.0997 46.6285 61.6126
+S   58.9824 46.6163 61.4948
+S   58.9474 46.5254 61.4107
+S   58.9567 46.5482 61.3211
+S   59.0634 46.6165 61.3300
+S   59.2831 46.6090 61.3567
+S   59.5384 46.5365 61.3316
+S   59.5505 46.6148 61.2258
+S   59.5267 46.6025 61.1848
+S   59.5463 46.6193 61.1579
+S   59.4744 46.6695 61.0939
+S   59.4860 46.6416 61.0081
+S   59.5086 46.4965 61.0366
+S   59.5499 46.4563 61.1409
+S   59.4913 46.4935 61.1495
+S   59.5016 46.5064 61.2088
+S   59.5173 46.5589 61.2937
+S   59.6361 46.5854 61.3603
+S   59.6504 46.6700 61.4393
+S   59.5237 46.7799 61.5220
+S   59.3813 46.8457 61.6204
+S   59.3229 46.8359 61.6818
+S   59.4460 46.6404 61.8529
+S   59.4179 46.6913 62.1623
+S   59.3897 46.7981 62.6442
+S   59.2292 46.9423 63.1458
+S   59.0556 47.2229 63.4857
+S   58.9433 47.4184 63.6772
+S   58.8541 47.4515 63.8136
+S   58.7812 47.4417 63.7654
+S   58.6967 47.3818 63.7329
+S   58.6492 47.4050 63.7513
+S   58.5019 47.5510 63.7446
+S   58.2635 47.6436 63.7629
+S   58.0387 47.6922 63.7760
+S   57.8845 47.7345 63.8251
+S   57.6294 47.7435 63.9090
+S   57.4097 47.8188 64.0318
+S   57.3572 47.8088 64.1819
+S   57.2949 47.6291 64.2521
+S   57.1693 47.5455 64.3774
+S   56.9599 47.5524 64.5237
+S   56.7612 47.5125 64.6788
+S   56.7471 47.4462 64.7246
+S   56.7507 47.3996 64.6873
+S   56.7928 47.4053 64.5666
+S   56.8081 47.3930 64.5991
+S   56.7539 47.3405 64.7146
+S   56.6177 47.3964 64.8196
+S   56.5618 47.3879 64.9139
+S   56.6036 47.3347 64.9659
+S   56.6433 47.2837 65.0191
+S   56.6744 47.2709 65.1840
+S   56.6419 47.2647 65.2309
+S   56.6631 47.4142 65.2979
+S   56.6596 47.4837 65.3714
+S   56.6447 47.5435 65.5058
+S   56.5925 47.6252 65.6907
+S   56.5131 47.7223 65.8951
+S   56.5082 47.7770 65.9708
+S   56.6383 47.9153 66.0372
+S   56.6212 48.0848 66.1791
+S   56.6747 48.2497 66.2767
+S   56.7202 48.3802 66.3126
+S   56.6628 48.5463 66.3255
+S   56.7238 48.6543 66.4793
+S   56.8735 48.7178 66.5928
+S   56.9442 48.8363 66.5825
+S   56.9645 48.8855 66.5683
+S   57.1748 48.8270 66.5565
+S   57.3618 48.7937 66.5448
+S   57.6053 48.8857 66.4782
+S   57.7966 48.8967 66.4190
+S   58.0036 48.9166 66.3365
+S   58.1486 48.8291 66.3264
+S   58.3102 48.6869 66.3520
+S   58.5528 48.5401 66.3329
+S   58.8090 48.5045 66.3896
+S   58.9774 48.6136 66.4175
+S   59.1694 48.5903 66.3846
+S   59.3520 48.6902 66.1927
+S   59.5493 48.7433 66.0769
+S   59.7076 48.7529 66.0318
+S   59.7594 48.7421 66.1526
+S   59.7073 48.7587 66.3332
+S   59.5820 48.7686 66.5269
+S   59.4102 48.7736 66.7142
+S   59.2848 48.9214 66.8888
+S   59.1668 48.9710 67.1258
+S   59.0682 48.9960 67.4063
+S   59.0304 49.1128 67.6369
+S   59.0153 49.2296 67.7293
+S   59.0885 49.2268 67.7984
+S   59.2495 49.2488 67.7771
+S   59.3417 49.3618 67.7125
+S   59.4054 49.4748 67.6393
+S   59.4800 49.5552 67.6678
+S   59.6035 49.5218 67.8411
+S   59.7289 49.4846 67.9766
+S   59.6932 49.6000 68.0505
+S   59.5700 49.5868 68.1268
+S   59.4842 49.5475 68.2206
+S   59.4014 49.5982 68.4442
+S   59.3214 49.7063 68.7120
+S   59.2099 49.8142 68.9412
+S   59.0392 49.9193 69.0605
+S   58.9103 49.9061 69.1901
+S   58.8091 49.8633 69.2212
+S   58.7979 49.9106 69.2836
+S   58.7558 49.9847 69.3087
+S   58.5512 49.9936 69.3480
+S   58.4437 49.9569 69.3891
+S   58.4717 49.8113 69.4540
+S   58.4382 49.6259 69.3690
+S   58.4115 49.5330 69.2482
+S   58.4010 49.3823 69.2016
+S   58.4020 49.2487 69.2128
+S   58.4373 49.2193 69.2494
+S   58.4137 49.2372 69.1561
+S   58.4552 49.2210 68.9784
+S   58.4461 49.1918 68.8926
+S   58.3358 49.2343 68.7633
+S   58.2487 49.3015 68.6955
+S   58.0973 49.3490 68.6178
+S   58.0121 49.3338 68.5270
+S   57.8899 49.2600 68.4340
+S   57.7306 49.3142 68.1449
+S   57.5759 49.2360 67.8696
+S   57.4281 49.2724 67.7726
+S   57.3430 49.3318 67.7275
+S   57.1971 49.2379 67.7427
+S   57.0530 49.0502 67.8192
+S   56.9733 48.8173 67.9535

2b7a_ligand_native_411/MCpath18.xyz

@@ -0,0 +1,119 @@
+117
+117
+S   59.3243 47.0533 60.8556
+S   59.3417 47.0211 60.8873
+S   59.2896 47.0305 60.9021
+S   59.3519 46.9713 60.9383
+S   59.3417 46.9600 60.9481
+S   59.3887 46.9031 60.9619
+S   59.5487 46.9059 61.0190
+S   59.6285 46.9016 61.0805
+S   59.5543 46.9024 61.0345
+S   59.5377 46.9694 60.9933
+S   59.4808 47.0312 61.0225
+S   59.3318 46.9934 61.1599
+S   59.2078 46.9484 61.3485
+S   59.1569 46.8932 61.4102
+S   59.2020 46.8186 61.4676
+S   59.3287 46.7914 61.4930
+S   59.4871 46.7697 61.4955
+S   59.4914 46.7572 61.3707
+S   59.4428 46.8347 61.2072
+S   59.3862 46.8510 61.1874
+S   59.3993 46.7659 61.1759
+S   59.5230 46.6499 61.2479
+S   59.4942 46.5898 61.2340
+S   59.4817 46.5708 61.0997
+S   59.5544 46.5523 60.9703
+S   59.7822 46.4413 60.9940
+S   59.8151 46.4422 61.0878
+S   59.7311 46.5221 61.1811
+S   59.6344 46.6498 61.2077
+S   59.4993 46.6334 61.3002
+S   59.3388 46.6101 61.4491
+S   59.2536 46.4997 61.5998
+S   59.2799 46.5305 61.7466
+S   59.0626 46.6479 61.9268
+S   58.9470 46.6825 62.3038
+S   58.9539 46.7275 62.7904
+S   58.9848 46.9061 63.1231
+S   59.0294 47.0796 63.2766
+S   59.1397 47.2515 63.2998
+S   59.3077 47.2968 63.2310
+S   59.4277 47.3286 63.1797
+S   59.4387 47.3721 63.2087
+S   59.2363 47.4280 63.2568
+S   59.2380 47.5212 63.3327
+S   59.2781 47.5133 63.3774
+S   59.3153 47.4626 63.3578
+S   59.4377 47.5476 63.3646
+S   59.3394 47.6571 63.4069
+S   59.2794 47.7232 63.3942
+S   59.3144 47.8498 63.3808
+S   59.2519 47.8802 63.4262
+S   59.3289 47.7126 63.4367
+S   59.4487 47.6575 63.4137
+S   59.4365 47.5646 63.4788
+S   59.4223 47.5166 63.5544
+S   59.4560 47.4991 63.5657
+S   59.4741 47.5389 63.6225
+S   59.4693 47.6313 63.7139
+S   59.4234 47.7159 63.8834
+S   59.2437 47.6755 64.1516
+S   59.0817 47.6459 64.5086
+S   58.9942 47.6469 64.7768
+S   59.0715 47.6820 64.8216
+S   59.1416 47.6839 64.7750
+S   59.2009 47.6418 64.7258
+S   59.1997 47.5790 64.7194
+S   59.1661 47.6329 64.7136
+S   59.2000 47.6737 64.7750
+S   59.2423 47.6934 64.8008
+S   59.3257 47.5645 64.8380
+S   59.4439 47.4922 64.8581
+S   59.4540 47.5653 64.8777
+S   59.4385 47.6633 64.8985
+S   59.5185 47.6566 64.9204
+S   59.6464 47.6175 65.0206
+S   59.6524 47.5428 65.1070
+S   59.7140 47.5459 65.1568
+S   59.7111 47.6429 65.2559
+S   59.6588 47.7044 65.3939
+S   59.6208 47.6869 65.5307
+S   59.5575 47.7325 65.6983
+S   59.3477 47.7639 65.7666
+S   59.1576 47.8352 65.6166
+S   59.1649 47.8097 65.6438
+S   59.1456 47.7952 65.7964
+S   59.1438 47.8273 65.9144
+S   59.0884 47.8719 66.0058
+S   59.0082 47.9054 66.0758
+S   59.0057 47.8736 66.1942
+S   59.0225 47.8076 66.4273
+S   58.9791 47.8240 66.6178
+S   59.0171 47.9488 66.7347
+S   59.0603 48.0504 66.6541
+S   59.0797 48.2339 66.6090
+S   59.1383 48.5324 66.6510
+S   59.2180 48.7599 66.9032
+S   59.2531 48.9113 67.0340
+S   59.2329 48.8793 67.0826
+S   59.2997 48.8150 67.2363
+S   59.4043 48.8221 67.2823
+S   59.4597 48.8409 67.2544
+S   59.4862 48.8062 67.2405
+S   59.4679 48.7825 67.2167
+S   59.5532 48.7671 67.2656
+S   59.5895 48.6635 67.4572
+S   59.4844 48.5152 67.6613
+S   59.4054 48.4432 67.7471
+S   59.3961 48.4104 67.7685
+S   59.4256 48.4179 67.8116
+S   59.4569 48.4344 67.9842
+S   59.4523 48.4345 68.1578
+S   59.3115 48.4009 68.3768
+S   59.1462 48.4570 68.7405
+S   59.0881 48.5876 69.0252
+S   59.1662 48.6424 69.2679
+S   59.1421 48.4719 69.5411
+S   59.1689 48.3306 69.7275

2b7a_ligand_native_411/MCpath19.xyz

@@ -0,0 +1,158 @@
+156
+156
+S   59.2784 46.8105 60.6700
+S   59.2420 46.8205 60.5621
+S   59.2563 46.7836 60.5104
+S   59.3512 46.7671 60.5930
+S   59.3770 46.8063 60.5630
+S   59.3509 46.8045 60.4818
+S   59.4137 46.8088 60.4485
+S   59.3585 46.8431 60.4051
+S   59.3291 46.7976 60.5166
+S   59.4085 46.7351 60.5631
+S   59.4984 46.7888 60.5347
+S   59.6240 46.8150 60.5532
+S   59.6766 46.7413 60.5515
+S   59.6873 46.7072 60.5015
+S   59.5683 46.6465 60.5173
+S   59.5615 46.6984 60.5691
+S   59.5727 46.6935 60.6027
+S   59.4801 46.7214 60.6370
+S   59.3725 46.6880 60.6217
+S   59.2450 46.5841 60.4685
+S   59.2446 46.5782 60.3217
+S   59.3871 46.6385 60.3668
+S   59.5281 46.5188 60.4179
+S   59.4648 46.4799 60.2387
+S   59.4909 46.4631 60.0522
+S   59.6343 46.3058 59.9285
+S   59.7159 46.2414 59.8050
+S   59.7262 46.2787 59.5996
+S   59.7293 46.2575 59.3987
+S   59.6394 46.2505 59.2728
+S   59.5079 46.2690 59.1879
+S   59.5926 46.3834 59.2208
+S   59.8032 46.4984 59.3310
+S   59.8780 46.5551 59.4673
+S   59.9397 46.4503 59.4811
+S   60.0662 46.3622 59.4555
+S   60.3241 46.2646 59.3702
+S   60.5951 46.3060 59.3215
+S   60.7717 46.3404 59.2670
+S   60.8227 46.4049 59.1895
+S   60.7314 46.3189 59.0871
+S   60.6659 46.3378 58.9714
+S   60.5592 46.4438 58.9276
+S   60.4920 46.4510 58.9643
+S   60.4446 46.4357 59.1369
+S   60.3762 46.5048 59.3293
+S   60.2808 46.5925 59.5201
+S   60.2070 46.7457 59.5948
+S   60.2416 46.7449 59.6707
+S   60.2842 46.7214 59.7418
+S   60.4344 46.6743 59.7918
+S   60.5772 46.7650 59.8835
+S   60.7643 46.9735 60.1966
+S   60.8740 47.2472 60.5461
+S   60.8296 47.5788 60.8460
+S   60.6884 47.8490 61.2631
+S   60.3968 47.8361 61.6095
+S   60.0439 47.7680 61.8328
+S   59.8000 47.6996 61.9908
+S   59.7525 47.5947 62.2159
+S   59.7044 47.4622 62.2340
+S   59.5510 47.3499 62.0721
+S   59.3260 47.2532 61.8430
+S   59.1905 47.1816 61.6643
+S   59.1971 47.3524 61.6988
+S   59.3120 47.5130 61.9230
+S   59.4253 47.5804 62.2266
+S   59.3307 47.6168 62.5082
+S   59.2351 47.6552 62.7217
+S   59.1107 47.6196 62.8777
+S   59.0724 47.5234 62.9898
+S   59.1363 47.4982 63.0850
+S   59.2571 47.5340 63.0700
+S   59.3535 47.5262 63.1146
+S   59.5241 47.4037 63.2133
+S   59.4680 47.3405 63.3326
+S   59.4007 47.3918 63.3472
+S   59.4773 47.4136 63.4461
+S   59.4445 47.2677 63.6061
+S   59.1679 47.3047 63.7383
+S   59.0362 47.2781 63.8487
+S   58.9892 47.2786 63.8541
+S   58.9502 47.2748 63.8044
+S   58.9050 47.2686 63.7906
+S   58.9335 47.3247 63.8570
+S   59.0568 47.4481 64.0389
+S   59.2332 47.5180 64.1424
+S   59.3313 47.6062 64.2197
+S   59.2562 47.7695 64.2919
+S   59.2381 47.8415 64.3947
+S   59.3410 47.7253 64.6232
+S   59.4349 47.7681 64.8138
+S   59.4096 47.8332 64.9982
+S   59.2605 47.9034 65.1952
+S   59.1783 47.8368 65.4359
+S   58.9787 47.7080 65.7885
+S   58.6858 47.6275 66.1466
+S   58.4744 47.5834 66.4611
+S   58.2547 47.6591 66.6885
+S   57.9948 47.7300 66.8538
+S   57.8059 47.7058 67.0203
+S   57.6919 47.7915 67.0092
+S   57.6352 47.8117 66.9792
+S   57.5605 47.6814 66.9739
+S   57.5317 47.6495 66.8542
+S   57.5320 47.7792 66.7660
+S   57.5758 47.6848 66.8077
+S   57.6676 47.6904 66.9182
+S   57.7509 47.6023 67.1004
+S   57.7918 47.5507 67.1759
+S   57.8123 47.5783 67.1382
+S   57.8190 47.6536 67.1173
+S   57.8806 47.6860 67.2096
+S   57.9812 47.6841 67.3605
+S   58.0421 47.7433 67.3912
+S   58.2410 47.7820 67.3991
+S   58.5122 47.8488 67.4033
+S   58.7431 47.8805 67.3451
+S   59.1001 47.9008 67.4084
+S   59.3356 47.9965 67.3842
+S   59.5444 48.1619 67.3733
+S   59.7553 48.2292 67.4027
+S   59.9515 48.4593 67.3669
+S   60.0790 48.6303 67.3558
+S   60.1178 48.8320 67.3761
+S   60.1245 48.9477 67.3965
+S   60.1179 48.9704 67.4073
+S   60.0816 49.0336 67.4515
+S   59.9944 49.1255 67.5304
+S   60.0010 49.2838 67.6643
+S   60.0987 49.3752 67.7517
+S   60.1103 49.4854 67.8741
+S   60.1415 49.6506 68.0090
+S   60.1903 49.6882 68.1082
+S   60.1313 49.7816 68.1302
+S   60.0409 49.8010 68.2055
+S   59.9143 49.7739 68.2098
+S   59.7186 49.7544 68.1848
+S   59.5697 49.6401 68.3679
+S   59.4280 49.7053 68.5249
+S   59.3601 49.8308 68.6658
+S   59.2458 49.8322 68.8285
+S   59.1119 49.8488 68.9320
+S   59.0181 49.7652 69.1393
+S   58.9975 49.7992 69.3306
+S   58.8338 49.7937 69.4959
+S   58.7131 49.7197 69.5368
+S   58.5990 49.6206 69.4742
+S   58.5986 49.5725 69.4791
+S   58.6189 49.5516 69.4355
+S   58.6475 49.5021 69.3748
+S   58.6243 49.5075 69.2725
+S   58.5656 49.4312 69.2828
+S   58.5269 49.3236 69.3251
+S   58.5025 49.1883 69.2819
+S   58.3181 49.0191 69.2154

2b7a_ligand_native_411/MCpath2.xyz

@@ -0,0 +1,201 @@
+199
+199
+S   59.5800 46.7456 60.6836
+S   59.5012 46.7406 60.6518
+S   59.3345 46.7562 60.5771
+S   59.3088 46.8210 60.6015
+S   59.3577 46.9002 60.6789
+S   59.3508 46.9381 60.6438
+S   59.3357 46.8376 60.5547
+S   59.4667 46.7352 60.4678
+S   59.6086 46.7487 60.4715
+S   59.6897 46.6327 60.5559
+S   59.6719 46.4915 60.5777
+S   59.5953 46.5369 60.5174
+S   59.5291 46.5824 60.4055
+S   59.5136 46.6111 60.3398
+S   59.5219 46.7385 60.3853
+S   59.5152 46.8070 60.4312
+S   59.5122 46.7278 60.4767
+S   59.4877 46.6396 60.4790
+S   59.4688 46.5036 60.4801
+S   59.3790 46.3698 60.4570
+S   59.3941 46.3462 60.5605
+S   59.4612 46.4103 60.5599
+S   59.4717 46.4956 60.4949
+S   59.4238 46.5466 60.4607
+S   59.3978 46.7176 60.4636
+S   59.4985 46.7285 60.3741
+S   59.5628 46.5625 60.3314
+S   59.5671 46.4630 60.2940
+S   59.6658 46.4439 60.3888
+S   59.7286 46.5710 60.3830
+S   59.6592 46.6266 60.2858
+S   59.6345 46.5236 60.3303
+S   59.5121 46.6285 60.3771
+S   59.3689 46.7127 60.4569
+S   59.3372 46.7175 60.5791
+S   59.4282 46.6802 60.7219
+S   59.4986 46.5763 60.6646
+S   59.4851 46.4170 60.5664
+S   59.4860 46.4342 60.5245
+S   59.5322 46.5627 60.5996
+S   59.4561 46.6264 60.5299
+S   59.4552 46.6085 60.4942
+S   59.5197 46.6045 60.4998
+S   59.4974 46.5513 60.4437
+S   59.5719 46.5164 60.5283
+S   59.6060 46.5741 60.5550
+S   59.6617 46.6016 60.5053
+S   59.6109 46.4963 60.4933
+S   59.4890 46.5533 60.5433
+S   59.3520 46.7486 60.5571
+S   59.3026 46.7269 60.5557
+S   59.4019 46.6283 60.5271
+S   59.4426 46.6483 60.6198
+S   59.4221 46.6413 60.7144
+S   59.4990 46.7014 60.6782
+S   59.6878 46.6185 60.6462
+S   59.8004 46.5048 60.5901
+S   59.7648 46.4842 60.6300
+S   59.6314 46.5455 60.7922
+S   59.5967 46.5952 61.3477
+S   59.6778 46.7839 62.3571
+S   59.6541 47.1143 63.2064
+S   59.4317 47.4239 63.6812
+S   59.2572 47.7354 63.8315
+S   59.2713 47.8726 63.8671
+S   59.3061 47.8844 63.9191
+S   59.3392 47.6785 63.9643
+S   59.3742 47.5876 63.8677
+S   59.4607 47.4289 63.6741
+S   59.5153 47.3186 63.2908
+S   59.6092 47.2018 63.0117
+S   59.5570 47.2423 62.7428
+S   59.4963 47.3734 62.6552
+S   59.3572 47.4711 62.7457
+S   59.2879 47.5831 62.9285
+S   59.3466 47.4541 63.1653
+S   59.4298 47.4226 63.3034
+S   59.4018 47.5145 63.3314
+S   59.3986 47.5779 63.3776
+S   59.3965 47.4787 63.4208
+S   59.3190 47.3777 63.4449
+S   59.2629 47.3948 63.4007
+S   59.2774 47.3397 63.3179
+S   59.3724 47.2079 63.3381
+S   59.3887 47.1863 63.3191
+S   59.3987 47.3569 63.3287
+S   59.4103 47.4268 63.3646
+S   59.3762 47.4987 63.3807
+S   59.3854 47.5339 63.4946
+S   59.2885 47.6133 63.5993
+S   59.2189 47.7421 63.5947
+S   59.2479 47.7747 63.6034
+S   59.4154 47.6773 63.4591
+S   59.6260 47.4681 63.3924
+S   59.6637 47.4427 63.3166
+S   59.7513 47.5669 63.3165
+S   59.8497 47.6037 63.4156
+S   59.9928 47.4905 63.4160
+S   60.2131 47.4629 63.3364
+S   60.5712 47.4927 63.2677
+S   61.0147 47.5272 63.1856
+S   61.2241 47.6179 63.1064
+S   61.3927 47.6921 63.0744
+S   61.4145 47.7563 63.1508
+S   61.4594 47.7895 63.1802
+S   61.4269 47.6253 63.1938
+S   61.3740 47.5248 63.2687
+S   61.3485 47.4716 63.3700
+S   61.3314 47.4415 63.5015
+S   61.2160 47.5445 63.6865
+S   61.1381 47.6134 63.8291
+S   61.0235 47.6749 63.9936
+S   60.9584 47.5543 64.1775
+S   60.9469 47.5024 64.3748
+S   61.0424 47.6316 64.6124
+S   61.1861 47.6592 64.9048
+S   61.2491 47.7383 65.0788
+S   61.1597 47.7502 65.2671
+S   61.1198 47.8462 65.4710
+S   61.1788 47.8705 65.6751
+S   61.2524 47.9309 65.8431
+S   61.3151 47.9400 65.9253
+S   61.2525 47.8839 65.9234
+S   61.1930 47.9148 65.8264
+S   61.1583 47.9538 65.8659
+S   61.1116 47.9347 66.0547
+S   61.1568 47.8063 66.1537
+S   61.1944 47.7338 66.2239
+S   61.1756 47.7584 66.1836
+S   61.2239 47.8242 66.1622
+S   61.2843 47.8132 66.2017
+S   61.2915 47.7205 66.3216
+S   61.4223 47.6529 66.4069
+S   61.6980 47.7266 66.4075
+S   61.8951 47.8555 66.3087
+S   62.0276 47.8245 66.1243
+S   62.1055 47.7994 65.9245
+S   62.0796 47.8593 65.7556
+S   61.9906 47.9515 65.7718
+S   61.9562 47.9811 65.8782
+S   62.0526 48.0088 65.9506
+S   62.2696 47.9849 65.9550
+S   62.4487 48.1190 65.9500
+S   62.4534 48.2542 66.0712
+S   62.4439 48.4629 66.0988
+S   62.3560 48.5141 66.2103
+S   62.2556 48.5492 66.3785
+S   62.2042 48.6664 66.5988
+S   62.2874 48.9810 66.8257
+S   62.2778 49.2628 67.1276
+S   62.1034 49.3786 67.4381
+S   61.7930 49.4810 67.7508
+S   61.5742 49.5209 67.8123
+S   61.3879 49.5302 67.7791
+S   61.1864 49.5120 67.7573
+S   60.9282 49.5636 67.7506
+S   60.7354 49.4181 67.8190
+S   60.5901 49.2949 67.9292
+S   60.5101 49.1600 67.9360
+S   60.3484 49.1007 68.0289
+S   60.2670 49.0646 68.1380
+S   60.1836 49.1662 68.2523
+S   60.0958 49.2550 68.2803
+S   60.0740 49.2413 68.2319
+S   60.0214 49.2132 68.1201
+S   59.9686 49.2922 68.1413
+S   59.8608 49.3473 68.1070
+S   59.7087 49.4033 68.0212
+S   59.5425 49.3323 67.9959
+S   59.4057 49.2481 68.0324
+S   59.2747 49.1719 68.1911
+S   59.2010 49.2783 68.2835
+S   59.2094 49.3912 68.3596
+S   59.1253 49.3807 68.4600
+S   58.9289 49.3545 68.5664
+S   58.7781 49.3170 68.6350
+S   58.7193 49.2945 68.5699
+S   58.6589 49.2045 68.5522
+S   58.6157 49.0923 68.6377
+S   58.5823 49.0714 68.5988
+S   58.5684 49.2281 68.6038
+S   58.5791 49.3300 68.6296
+S   58.5928 49.4639 68.6981
+S   58.7536 49.5153 68.7833
+S   58.7976 49.4896 68.9331
+S   58.7372 49.4162 69.0625
+S   58.7338 49.4523 69.1341
+S   58.7139 49.4603 69.2138
+S   58.6368 49.4080 69.3628
+S   58.6940 49.5020 69.4495
+S   58.6530 49.5387 69.5947
+S   58.6503 49.6085 69.6699
+S   58.6350 49.5941 69.4330
+S   58.6184 49.4261 69.3412
+S   58.7163 49.2732 69.3873
+S   58.8174 49.3016 69.4285
+S   58.7734 49.4247 69.4559
+S   58.6070 49.5522 69.5383
+S   58.4174 49.6044 69.7697

2b7a_ligand_native_411/MCpath20.xyz

@@ -0,0 +1,85 @@
+83
+83
+S   59.3517 46.6715 60.7284
+S   59.2173 46.7934 60.7283
+S   59.1995 46.8833 60.8355
+S   59.1453 46.9241 60.9105
+S   59.2226 46.9163 60.9890
+S   59.3029 46.9341 61.0623
+S   59.3470 46.8777 61.0244
+S   59.4740 46.6960 61.0104
+S   59.5795 46.6065 60.9923
+S   59.5734 46.6524 60.9965
+S   59.4336 46.7088 60.9714
+S   59.4103 46.7937 60.9375
+S   59.3620 46.7783 60.9584
+S   59.3105 46.7294 60.9649
+S   59.2386 46.6677 61.1012
+S   59.1606 46.6269 61.2141
+S   59.0380 46.6280 61.3191
+S   58.9533 46.5537 61.4604
+S   58.8970 46.5603 61.6018
+S   59.0131 46.6759 61.6805
+S   59.0768 46.7733 61.7602
+S   59.1288 46.8468 61.8876
+S   59.2738 46.9068 62.0591
+S   59.3806 47.0166 62.2385
+S   59.4329 47.0553 62.4599
+S   59.4445 47.0691 62.6383
+S   59.4240 47.1767 62.6858
+S   59.3807 47.3015 62.7599
+S   59.2825 47.2911 62.7976
+S   59.1914 47.3248 62.7813
+S   59.0198 47.4323 62.7278
+S   58.8002 47.5466 62.6865
+S   58.6656 47.4836 62.7104
+S   58.4815 47.3693 62.7679
+S   58.4962 47.3578 62.8221
+S   58.5815 47.4372 62.8118
+S   58.7018 47.3595 62.8873
+S   58.7625 47.3070 62.9441
+S   58.6970 47.4302 63.0001
+S   58.6626 47.4753 63.2018
+S   58.7024 47.4893 63.5490
+S   58.6937 47.5087 63.7754
+S   58.7285 47.6138 63.8240
+S   58.7266 47.5548 63.7771
+S   58.6374 47.3578 63.7536
+S   58.5834 47.2837 63.7191
+S   58.5271 47.2929 63.7008
+S   58.4424 47.2482 63.8100
+S   58.3634 47.1638 63.9457
+S   58.3020 47.2070 64.0810
+S   58.2738 47.2918 64.2743
+S   58.2519 47.3747 64.4665
+S   58.2244 47.4436 64.7040
+S   58.1808 47.4697 64.8650
+S   58.1400 47.4685 64.9012
+S   58.1501 47.5598 65.0485
+S   58.1456 47.5763 65.3103
+S   58.0998 47.6155 65.6577
+S   58.1311 47.7885 65.8756
+S   58.3092 47.8857 66.1026
+S   58.4574 47.9196 66.1831
+S   58.6574 47.9106 66.1956
+S   58.7771 47.8535 66.2676
+S   58.6565 47.8563 66.3513
+S   58.4572 47.8696 66.3856
+S   58.3167 47.8215 66.3736
+S   58.1972 47.6325 66.4479
+S   58.0157 47.5869 66.5174
+S   57.9506 47.5694 66.6743
+S   57.9249 47.6804 66.8214
+S   57.8759 47.8047 66.9126
+S   57.7304 47.9820 66.9908
+S   57.6645 48.0732 67.0781
+S   57.6449 48.1707 67.1495
+S   57.6714 48.3570 67.0416
+S   57.7313 48.2774 66.9824
+S   57.7260 48.1126 66.9488
+S   57.6878 48.1057 66.9981
+S   57.6414 48.2234 67.1773
+S   57.5860 48.2514 67.3713
+S   57.5181 48.3186 67.5340
+S   57.5640 48.4823 67.6445
+S   57.6029 48.5964 67.7809

2b7a_ligand_native_411/MCpath21.xyz

@@ -0,0 +1,108 @@
+106
+106
+S   59.2528 46.9110 60.8999
+S   59.2358 46.9999 61.0271
+S   59.2511 47.0958 61.0107
+S   59.2956 47.0573 60.9473
+S   59.2884 47.0392 60.9328
+S   59.3164 47.1098 60.9237
+S   59.2707 47.2181 61.0110
+S   59.3247 47.1984 61.0822
+S   59.4379 47.1225 61.0841
+S   59.4407 47.0612 61.0516
+S   59.4002 47.0629 61.0602
+S   59.4356 47.1485 61.0469
+S   59.4560 47.2165 61.0481
+S   59.4455 47.2080 61.0749
+S   59.3378 47.1857 61.0574
+S   59.3064 47.2351 61.0509
+S   59.3996 47.2683 61.0485
+S   59.3637 47.3050 61.0682
+S   59.4170 47.1803 61.0978
+S   59.4956 47.1450 61.1433
+S   59.5764 47.2237 61.2105
+S   59.5606 47.2760 61.4152
+S   59.4767 47.3027 61.6733
+S   59.2870 47.3875 61.8485
+S   59.0956 47.3770 62.0190
+S   59.0497 47.3405 62.3501
+S   59.1879 47.3192 62.7048
+S   59.2077 47.4832 62.9477
+S   59.0531 47.4422 63.0610
+S   59.0311 47.3395 63.1454
+S   58.9744 47.2936 63.2119
+S   58.9382 47.3162 63.2169
+S   58.9518 47.3758 63.2346
+S   58.9948 47.3963 63.2615
+S   59.0241 47.4258 63.2970
+S   59.0835 47.5049 63.2792
+S   59.1399 47.4214 63.1933
+S   59.1923 47.4380 63.1152
+S   59.2502 47.4020 63.1267
+S   59.2594 47.3961 63.2103
+S   59.2081 47.5235 63.2819
+S   59.2075 47.6390 63.4165
+S   59.3340 47.7148 63.6020
+S   59.3845 47.8137 63.6533
+S   59.4425 47.7713 63.7028
+S   59.3295 47.6774 63.6687
+S   59.2558 47.7584 63.6290
+S   59.1568 47.7133 63.6448
+S   59.0595 47.7140 63.7029
+S   59.0019 47.7989 63.6384
+S   58.9464 47.8150 63.6313
+S   58.9149 47.7500 63.7062
+S   58.8795 47.7189 63.8844
+S   58.7213 47.7875 64.1484
+S   58.5176 47.8461 64.4998
+S   58.2039 47.8864 64.9264
+S   58.0368 47.8279 65.2831
+S   58.0775 47.8179 65.4687
+S   58.1505 47.7366 65.6350
+S   58.3069 47.7628 65.8248
+S   58.4038 47.8836 65.9850
+S   58.5481 48.1720 66.1145
+S   58.8253 48.3963 66.2690
+S   59.0850 48.5597 66.4286
+S   59.3090 48.7441 66.5131
+S   59.6163 48.9050 66.6741
+S   59.8727 48.9432 66.8556
+S   60.0907 48.9686 66.8878
+S   60.2122 49.0228 66.8819
+S   60.2760 49.1328 66.8370
+S   60.4073 49.2488 66.7678
+S   60.4770 49.3699 66.7152
+S   60.4314 49.4448 66.8470
+S   60.3968 49.4006 66.9900
+S   60.2600 49.3738 67.1233
+S   60.2085 49.4907 67.3178
+S   60.1141 49.7323 67.5890
+S   60.0969 49.7564 67.9326
+S   59.9188 49.8604 68.2577
+S   59.8212 49.8831 68.5754
+S   59.7657 49.8141 68.5971
+S   59.8499 49.7575 68.5470
+S   59.9632 49.7532 68.4607
+S   60.1652 49.7482 68.4502
+S   60.3466 49.7176 68.5284
+S   60.6224 49.6549 68.6741
+S   60.7374 49.5067 68.7643
+S   60.7772 49.4250 68.7897
+S   60.7302 49.4468 68.8502
+S   60.5903 49.5557 68.8708
+S   60.5576 49.6558 68.9096
+S   60.5707 49.6857 69.0794
+S   60.4782 49.7609 69.2494
+S   60.4890 49.7880 69.4331
+S   60.5469 49.8577 69.5524
+S   60.6644 49.8172 69.7231
+S   60.7150 49.7742 69.7686
+S   60.7505 49.6788 69.7720
+S   60.6064 49.6573 69.6326
+S   60.4170 49.5915 69.6504
+S   60.2698 49.7053 69.6995
+S   60.2565 49.8874 69.7707
+S   60.1725 49.9115 69.8215
+S   60.0590 49.8394 69.9127
+S   59.9585 49.7614 70.0316
+S   59.8481 49.6334 70.2133

2b7a_ligand_native_411/MCpath22.xyz

@@ -0,0 +1,194 @@
+192
+192
+S   59.3507 47.0576 60.6304
+S   59.3558 47.0439 60.6732
+S   59.4376 47.0981 60.6695
+S   59.4748 47.1638 60.6369
+S   59.4604 47.1693 60.5810
+S   59.5910 47.1755 60.5698
+S   59.6975 47.1674 60.5952
+S   59.7137 47.2952 60.6468
+S   59.7248 47.2892 60.7560
+S   59.6815 47.2440 60.7659
+S   59.5868 47.1759 60.7246
+S   59.3985 47.2461 60.6938
+S   59.3556 47.2603 60.6618
+S   59.3521 47.1855 60.6589
+S   59.3810 47.1495 60.6121
+S   59.4367 47.1589 60.5369
+S   59.4604 47.1427 60.4618
+S   59.4604 47.1447 60.3819
+S   59.4837 47.1920 60.4048
+S   59.5209 47.1648 60.4865
+S   59.5693 47.2912 60.5885
+S   59.5540 47.2528 60.7008
+S   59.4823 47.2159 60.7246
+S   59.5296 47.1078 60.7148
+S   59.7355 46.9641 60.6481
+S   59.8010 46.6992 60.4787
+S   59.8414 46.4195 60.2148
+S   59.8747 46.3295 60.0780
+S   59.7877 46.2031 60.1071
+S   59.6449 46.2243 60.2182
+S   59.6659 46.3524 60.2659
+S   59.6218 46.4075 60.3280
+S   59.4487 46.3988 60.3552
+S   59.2422 46.4164 60.3473
+S   59.1787 46.3678 60.3574
+S   59.2827 46.2775 60.3390
+S   59.3893 46.1660 60.2354
+S   59.4022 45.9751 60.0990
+S   59.4242 45.8988 60.1202
+S   59.4785 45.8677 60.2311
+S   59.5531 45.9159 60.2407
+S   59.6382 45.9832 60.2605
+S   59.6160 46.0574 60.2343
+S   59.5415 46.0113 60.2569
+S   59.5908 45.9839 60.4350
+S   59.6510 45.9981 60.5668
+S   59.5853 45.9125 60.5905
+S   59.5053 45.8424 60.5280
+S   59.4494 45.8577 60.4441
+S   59.4907 45.8731 60.3810
+S   59.6687 45.8551 60.4877
+S   59.8281 45.8027 60.5571
+S   59.9646 45.7328 60.4726
+S   60.3024 45.8482 60.3356
+S   60.5154 45.8596 60.2345
+S   60.6690 45.7377 60.1365
+S   60.8137 45.6754 60.1093
+S   60.8817 45.6975 60.0563
+S   60.7580 45.7472 60.0255
+S   60.7018 45.7282 60.1098
+S   60.7574 45.6729 60.2167
+S   60.7841 45.5401 60.2364
+S   60.7485 45.2941 60.2238
+S   60.6634 45.1457 60.2913
+S   60.7140 45.0984 60.4113
+S   60.8130 45.2052 60.5768
+S   60.9096 45.3393 60.5849
+S   60.8896 45.5818 60.5633
+S   60.9681 45.8740 60.5459
+S   61.0245 45.9719 60.5455
+S   61.0330 45.9465 60.4712
+S   61.0285 46.0046 60.3402
+S   61.0430 46.0219 60.2949
+S   61.0805 45.8983 60.3615
+S   61.1396 45.8011 60.4810
+S   61.1970 45.8582 60.6031
+S   61.0937 45.9599 60.6362
+S   61.0277 46.0116 60.6504
+S   60.9557 46.0195 60.6418
+S   60.9050 45.9759 60.6132
+S   60.9661 45.9708 60.6287
+S   61.0500 45.9616 60.5169
+S   61.2410 46.0007 60.4439
+S   61.3753 46.0222 60.4203
+S   61.4057 45.9768 60.3959
+S   61.4944 45.9173 60.3180
+S   61.6344 45.9028 60.3148
+S   61.7255 45.9210 60.2464
+S   61.7549 45.9780 60.1170
+S   61.7893 45.9206 60.2381
+S   61.6732 45.8412 60.4429
+S   61.6009 45.8810 60.5235
+S   61.6642 45.9336 60.4484
+S   61.6349 46.0266 60.3402
+S   61.6117 46.0285 60.2639
+S   61.6619 45.9278 60.3514
+S   61.8023 45.6987 60.4696
+S   61.8389 45.6655 60.5137
+S   61.7946 45.7655 60.5028
+S   61.8254 45.8583 60.4860
+S   61.8175 45.8533 60.5279
+S   61.6688 45.8004 60.4845
+S   61.6350 45.7990 60.4594
+S   61.6865 45.7944 60.4850
+S   61.7498 45.8287 60.5550
+S   61.8018 45.8258 60.5220
+S   61.6884 45.6777 60.5060
+S   61.5724 45.5622 60.4770
+S   61.6729 45.6772 60.5074
+S   61.6569 45.6685 60.5012
+S   61.5843 45.6494 60.5121
+S   61.6619 45.7009 60.5574
+S   61.6476 45.6488 60.5477
+S   61.7391 45.6052 60.4854
+S   61.8295 45.6262 60.3316
+S   61.8210 45.5939 60.2584
+S   61.7602 45.4570 60.1803
+S   61.6152 45.4600 60.0335
+S   61.5277 45.4693 60.0013
+S   61.4855 45.4702 60.0471
+S   61.5753 45.4139 60.0586
+S   61.6471 45.2588 60.1421
+S   61.7011 45.1313 60.1608
+S   61.6076 45.1074 60.2481
+S   61.4562 45.0098 60.3525
+S   61.1529 44.7052 60.2707
+S   60.7386 44.3473 60.0461
+S   60.3175 44.1191 59.7298
+S   59.8674 44.1104 59.3744
+S   59.4859 44.2366 59.2154
+S   59.1347 44.4172 59.0767
+S   58.8668 44.5127 58.9768
+S   58.6757 44.5104 58.9779
+S   58.5602 44.6250 59.1209
+S   58.5520 44.8442 59.1678
+S   58.6012 44.8410 59.2974
+S   58.6555 44.7556 59.3895
+S   58.5780 44.6973 59.4804
+S   58.4476 44.7504 59.6193
+S   58.3816 44.8426 59.7540
+S   58.3458 44.7862 60.0173
+S   58.2859 44.6660 60.3868
+S   58.0837 44.6274 60.7519
+S   57.8608 44.7602 61.0363
+S   57.6550 44.8285 61.1687
+S   57.5449 45.0622 61.2708
+S   57.3294 45.2788 61.3678
+S   57.1351 45.5038 61.6220
+S   57.0771 45.6303 61.9206
+S   57.0151 45.8061 62.0766
+S   56.9965 45.9442 62.2131
+S   57.0648 45.9562 62.4664
+S   56.9754 46.0965 62.7466
+S   56.8809 46.2766 63.1005
+S   56.8430 46.3644 63.3956
+S   56.8496 46.4331 63.7322
+S   56.7811 46.5182 64.0162
+S   56.7066 46.5390 64.2188
+S   56.6653 46.5016 64.3349
+S   56.5792 46.4983 64.4396
+S   56.5706 46.4351 64.4298
+S   56.4637 46.4869 64.4057
+S   56.3981 46.4759 64.3934
+S   56.4129 46.5262 64.4258
+S   56.4469 46.4667 64.4788
+S   56.4737 46.5929 64.4699
+S   56.5628 46.5302 64.4678
+S   56.6100 46.4873 64.3630
+S   56.5866 46.4641 64.2619
+S   56.6027 46.4107 64.3247
+S   56.5408 46.3440 64.5246
+S   56.4025 46.2958 64.7213
+S   56.4105 46.3217 64.9924
+S   56.4739 46.4254 65.3686
+S   56.4807 46.5667 65.6774
+S   56.4848 46.6046 65.9498
+S   56.4938 46.6779 66.0541
+S   56.5209 46.6943 66.0612
+S   56.6268 46.7422 66.0514
+S   56.7095 46.7618 66.0760
+S   56.7378 46.7018 66.1639
+S   56.8212 46.7793 66.3267
+S   56.8546 46.9068 66.4772
+S   56.8404 46.9606 66.6868
+S   56.8789 46.9785 66.8548
+S   57.1022 46.9383 67.0415
+S   57.4442 47.0836 67.1756
+S   57.6285 47.2423 67.2284
+S   57.6990 47.4454 67.2945
+S   57.7904 47.5296 67.4092
+S   57.7897 47.5881 67.5739
+S   57.6806 47.5698 67.7737

2b7a_ligand_native_411/MCpath23.xyz

@@ -0,0 +1,140 @@
+138
+138
+S   59.3624 46.8273 60.4184
+S   59.3398 46.7087 60.3773
+S   59.4036 46.7640 60.3127
+S   59.4276 46.8305 60.3054
+S   59.3815 46.9098 60.3078
+S   59.4016 46.9275 60.3319
+S   59.4496 46.8853 60.3775
+S   59.3531 46.8393 60.4065
+S   59.2669 46.8111 60.3479
+S   59.3664 46.7256 60.3586
+S   59.4070 46.6799 60.4326
+S   59.4287 46.6567 60.5079
+S   59.5059 46.5845 60.5565
+S   59.5484 46.6222 60.5029
+S   59.5434 46.6849 60.3855
+S   59.5085 46.7617 60.3013
+S   59.4207 46.8353 60.3564
+S   59.4634 46.9914 60.4351
+S   59.5351 46.9535 60.4673
+S   59.5835 46.8289 60.4662
+S   59.6925 46.6926 60.4896
+S   59.6787 46.6170 60.5014
+S   59.5447 46.5044 60.4162
+S   59.4650 46.4688 60.4359
+S   59.4996 46.5573 60.4564
+S   59.5009 46.6367 60.3692
+S   59.3718 46.6670 60.2639
+S   59.2799 46.6735 60.2944
+S   59.1762 46.6608 60.3382
+S   59.1388 46.7012 60.3467
+S   59.2032 46.6860 60.4320
+S   59.2891 46.5706 60.4561
+S   59.4341 46.4598 60.4175
+S   59.5951 46.4132 60.3574
+S   59.5681 46.5115 60.1989
+S   59.6518 46.6331 60.2033
+S   59.6575 46.6747 60.2612
+S   59.5469 46.6391 60.2685
+S   59.5255 46.5823 60.4601
+S   59.4435 46.5317 60.7533
+S   59.4105 46.5217 61.0840
+S   59.3979 46.6347 61.7001
+S   59.3141 46.9495 62.1541
+S   59.2421 47.2774 62.4126
+S   59.1862 47.4604 62.6066
+S   59.2282 47.5077 62.7927
+S   59.2439 47.4901 62.9027
+S   59.2263 47.4420 62.9282
+S   59.2448 47.4233 62.8546
+S   59.2828 47.3969 62.7919
+S   59.2710 47.3638 62.7431
+S   59.3270 47.3868 62.7990
+S   59.4066 47.4661 62.8523
+S   59.4366 47.5207 62.8484
+S   59.4101 47.5095 62.9491
+S   59.3994 47.5011 63.1707
+S   59.3646 47.6315 63.3856
+S   59.3796 47.8109 63.5186
+S   59.3946 47.6917 63.6754
+S   59.3342 47.5803 63.7831
+S   59.1928 47.5868 63.9105
+S   59.1053 47.7115 64.0265
+S   59.2215 47.6488 64.0025
+S   59.2850 47.4857 63.9124
+S   59.2268 47.3417 63.7628
+S   59.1923 47.2928 63.6141
+S   59.2217 47.2570 63.4126
+S   59.2291 47.2057 63.2761
+S   59.2747 47.1582 63.1001
+S   59.4147 47.1615 62.9459
+S   59.5524 47.1552 62.7624
+S   59.6096 47.1888 62.5381
+S   59.5175 47.3321 62.1931
+S   59.4956 47.3268 61.8759
+S   59.5911 47.1851 61.5986
+S   59.6955 47.3256 61.4658
+S   59.7481 47.6647 61.4579
+S   59.7778 47.8434 61.5276
+S   59.8170 47.9550 61.6239
+S   59.7831 47.9967 61.8041
+S   59.7865 47.9159 61.9363
+S   59.7388 47.8100 61.8834
+S   59.6290 47.7001 61.7557
+S   59.6360 47.6748 61.6504
+S   59.6403 47.6981 61.6155
+S   59.4968 47.6658 61.6699
+S   59.4536 47.7189 61.6813
+S   59.4948 47.9071 61.6872
+S   59.4751 48.0465 61.7636
+S   59.4115 48.1006 61.8755
+S   59.4492 48.2534 61.9466
+S   59.6521 48.3626 61.9850
+S   59.7717 48.3182 62.1907
+S   59.7654 48.2489 62.4328
+S   59.6143 48.2907 62.6157
+S   59.4442 48.3139 62.8111
+S   59.3199 48.3779 63.0915
+S   59.2410 48.6013 63.3817
+S   59.2516 48.5983 63.8204
+S   59.2609 48.5166 64.1556
+S   59.2852 48.4805 64.4399
+S   59.4271 48.4632 64.6283
+S   59.4372 48.4223 64.7928
+S   59.3506 48.3338 64.8111
+S   59.3565 48.2030 64.9056
+S   59.3013 48.1651 65.1146
+S   59.3377 48.1212 65.2877
+S   59.3914 48.0826 65.5683
+S   59.4063 48.1776 65.8573
+S   59.3377 48.2913 66.0855
+S   59.3305 48.4438 66.1147
+S   59.3015 48.5201 66.2940
+S   59.3150 48.6486 66.5658
+S   59.4399 48.8788 66.8274
+S   59.5431 49.0610 66.9529
+S   59.6444 49.1862 66.9907
+S   59.8020 49.3091 67.0946
+S   59.9372 49.4768 67.1156
+S   59.9250 49.5694 67.2091
+S   59.8303 49.7489 67.3642
+S   59.7920 49.9858 67.5783
+S   59.7312 50.1376 67.8406
+S   59.8076 50.1933 68.1146
+S   59.8646 50.2688 68.2165
+S   59.6744 50.2069 68.2770
+S   59.5580 50.1494 68.3381
+S   59.5845 50.0524 68.3864
+S   59.6287 49.9901 68.4345
+S   59.6144 49.9513 68.5458
+S   59.4884 49.9799 68.5728
+S   59.5152 49.8785 68.6706
+S   59.6575 49.7072 68.7693
+S   59.6893 49.5810 68.7585
+S   59.6071 49.4399 68.7653
+S   59.4602 49.2436 68.8651
+S   59.4650 49.1738 69.1140
+S   59.5350 49.1534 69.3419
+S   59.5238 49.2916 69.6496

2b7a_ligand_native_411/MCpath24.xyz

@@ -0,0 +1,120 @@
+118
+118
+S   59.2712 46.9009 60.9931
+S   59.2243 46.7051 61.0474
+S   59.2775 46.7436 60.9334
+S   59.3529 46.8973 60.7700
+S   59.4181 46.9060 60.6528
+S   59.3872 46.8932 60.5899
+S   59.4330 46.7966 60.6474
+S   59.5252 46.7682 60.6580
+S   59.4921 46.8556 60.4976
+S   59.4867 46.6744 60.3615
+S   59.5065 46.3966 60.1877
+S   59.5790 46.2249 60.0647
+S   59.6281 46.1263 59.9275
+S   59.7095 46.1589 59.8203
+S   59.7265 46.2400 59.9095
+S   59.7421 46.4108 60.0226
+S   59.6225 46.6669 60.2202
+S   59.5193 46.7572 60.4628
+S   59.4500 46.7179 60.6151
+S   59.3197 46.6378 60.6023
+S   59.2602 46.6854 60.5142
+S   59.2439 46.6488 60.4562
+S   59.2993 46.6410 60.4165
+S   59.5010 46.4807 60.4357
+S   59.5842 46.3266 60.4290
+S   59.5046 46.4406 60.3874
+S   59.3056 46.5151 60.4735
+S   59.1871 46.5037 60.6252
+S   59.2056 46.4918 60.6904
+S   59.1601 46.5083 60.7211
+S   59.2601 46.5664 60.7640
+S   59.4117 46.6463 60.8063
+S   59.4703 46.6048 61.1438
+S   59.4463 46.7034 61.7059
+S   59.4693 46.9063 62.2469
+S   59.3983 47.1085 62.5724
+S   59.3369 47.3116 62.8181
+S   59.3898 47.3939 63.0060
+S   59.3892 47.3875 62.9453
+S   59.5536 47.4048 62.8043
+S   59.6116 47.5029 62.6281
+S   59.5787 47.5549 62.5572
+S   59.5086 47.6261 62.5782
+S   59.5779 47.6318 62.5987
+S   59.4381 47.6726 62.6579
+S   59.3119 47.6393 62.8108
+S   59.3277 47.6304 62.9790
+S   59.3449 47.6148 63.1363
+S   59.3386 47.6140 63.2265
+S   59.3869 47.5951 63.2900
+S   59.4174 47.4924 63.4105
+S   59.4187 47.6087 63.5057
+S   59.4473 47.6506 63.5341
+S   59.6352 47.7041 63.4944
+S   59.6792 47.6675 63.4765
+S   59.5864 47.6398 63.4774
+S   59.4669 47.6290 63.4693
+S   59.5058 47.5777 63.4792
+S   59.5415 47.4352 63.6740
+S   59.4532 47.5389 63.7974
+S   59.3766 47.5887 63.9571
+S   59.3274 47.6053 64.1123
+S   59.3527 47.6964 64.3257
+S   59.4092 47.6660 64.6499
+S   59.5312 47.7315 64.8839
+S   59.5656 47.8750 65.0441
+S   59.5337 48.0002 65.0992
+S   59.6089 47.9849 65.0901
+S   59.6662 48.0277 64.9981
+S   59.5977 48.0662 65.0751
+S   59.4796 48.1382 65.1669
+S   59.3248 48.3100 65.2575
+S   59.1732 48.3042 65.4832
+S   59.0797 48.4050 65.6225
+S   59.0477 48.4041 65.7403
+S   59.0811 48.3856 65.6985
+S   59.2192 48.4336 65.5989
+S   59.3118 48.4977 65.4686
+S   59.2766 48.5921 65.4493
+S   59.1109 48.6441 65.4738
+S   58.9965 48.6539 65.5444
+S   58.9942 48.6920 65.7405
+S   58.9463 48.6408 66.0389
+S   58.9429 48.5924 66.3306
+S   59.1024 48.6868 66.5770
+S   59.3151 48.7580 66.8177
+S   59.4694 48.7044 66.8761
+S   59.4945 48.6818 66.8106
+S   59.4915 48.5954 66.7777
+S   59.5798 48.6030 66.7194
+S   59.5971 48.6415 66.7378
+S   59.6835 48.6958 66.8867
+S   59.7524 48.6768 67.1466
+S   59.6920 48.7654 67.4239
+S   59.6320 48.8151 67.7200
+S   59.5250 48.8824 67.9374
+S   59.4757 48.9668 68.1293
+S   59.4744 48.9924 68.2976
+S   59.4945 48.9324 68.3177
+S   59.5209 48.9001 68.2954
+S   59.5295 48.8071 68.2909
+S   59.4622 48.8015 68.3294
+S   59.4691 48.7382 68.3927
+S   59.5295 48.7908 68.4404
+S   59.5189 48.8444 68.4748
+S   59.4873 48.8106 68.5267
+S   59.4612 48.8773 68.5953
+S   59.3497 48.9274 68.5950
+S   59.2271 48.9136 68.6062
+S   59.1652 48.8223 68.5386
+S   59.0220 48.6665 68.5030
+S   58.9085 48.5799 68.4716
+S   58.8988 48.4617 68.4948
+S   58.7629 48.4297 68.4910
+S   58.5823 48.4195 68.4758
+S   58.3157 48.5301 68.4428
+S   57.9806 48.6753 68.4228
+S   57.7177 48.7243 68.3681

2b7a_ligand_native_411/MCpath25.xyz

@@ -0,0 +1,439 @@
+437
+437
+S   59.3168 46.8747 60.4438
+S   59.3271 46.9685 60.5500
+S   59.4065 47.0302 60.6996
+S   59.4262 47.0087 60.7587
+S   59.5076 46.9978 60.6791
+S   59.4769 47.0399 60.4416
+S   59.4722 47.0065 60.2429
+S   59.5549 46.8156 60.2223
+S   59.5065 46.6802 60.2440
+S   59.4939 46.6509 60.3442
+S   59.4015 46.6594 60.4433
+S   59.2644 46.6342 60.5135
+S   59.2875 46.6556 60.5981
+S   59.3709 46.6597 60.6285
+S   59.4017 46.7475 60.6424
+S   59.4244 46.8250 60.6612
+S   59.4095 46.8374 60.5645
+S   59.4893 46.8774 60.4801
+S   59.5329 46.7970 60.5596
+S   59.4976 46.7408 60.6482
+S   59.4118 46.7739 60.5929
+S   59.4549 46.7679 60.5884
+S   59.5086 46.6305 60.6312
+S   59.5761 46.4074 60.6206
+S   59.5916 46.5284 60.4845
+S   59.5737 46.5980 60.3905
+S   59.5211 46.5897 60.3847
+S   59.5714 46.5407 60.4728
+S   59.6155 46.6207 60.5376
+S   59.5851 46.5228 60.7026
+S   59.3918 46.5445 60.6976
+S   59.3126 46.5752 60.5473
+S   59.3688 46.6336 60.3821
+S   59.4455 46.6299 60.2109
+S   59.5050 46.6057 60.1589
+S   59.6153 46.5337 60.2196
+S   59.6820 46.5307 60.3692
+S   59.6663 46.5673 60.5012
+S   59.7137 46.5776 60.6153
+S   59.5689 46.5405 60.5497
+S   59.4044 46.5684 60.4527
+S   59.3895 46.6066 60.4511
+S   59.3733 46.5878 60.5503
+S   59.3915 46.6005 60.6372
+S   59.4487 46.5821 60.6230
+S   59.4737 46.4851 60.5699
+S   59.4608 46.4297 60.5152
+S   59.4382 46.4278 60.4810
+S   59.4009 46.4105 60.4591
+S   59.4054 46.4716 60.4269
+S   59.3415 46.4832 60.5553
+S   59.2840 46.4809 60.5990
+S   59.2809 46.4963 60.5826
+S   59.3043 46.4985 60.6040
+S   59.3316 46.4390 60.5259
+S   59.3696 46.2720 60.3014
+S   59.4665 46.2720 60.1926
+S   59.5032 46.2997 60.2606
+S   59.5833 46.2827 60.3246
+S   59.5117 46.2516 60.3125
+S   59.4830 46.2066 60.2257
+S   59.5182 46.1976 60.2195
+S   59.5329 46.3456 60.2213
+S   59.5729 46.5298 60.3345
+S   59.5655 46.6127 60.4485
+S   59.5050 46.5280 60.5515
+S   59.5095 46.5134 60.5447
+S   59.5486 46.4408 60.4540
+S   59.6088 46.3076 60.3392
+S   59.6497 46.3080 60.1981
+S   59.6781 46.3864 60.1239
+S   59.8208 46.4823 60.1029
+S   60.0669 46.6377 60.2286
+S   60.6524 46.7083 60.3159
+S   61.1604 46.8447 60.3895
+S   61.3372 46.9060 60.4453
+S   61.2762 46.9314 60.4883
+S   61.2358 47.0124 60.4894
+S   61.2234 46.9461 60.4638
+S   61.2208 46.8450 60.3437
+S   61.1877 46.8672 60.3215
+S   61.1960 46.8022 60.2456
+S   61.3257 46.6251 60.2043
+S   61.3523 46.5749 60.1228
+S   61.4576 46.5928 59.9866
+S   61.5671 46.6207 59.9039
+S   61.7992 46.5208 59.8954
+S   61.9080 46.4458 59.8416
+S   61.9074 46.3596 59.8809
+S   61.8560 46.3887 59.8895
+S   61.8177 46.2737 59.8108
+S   61.7664 46.2895 59.4873
+S   61.8068 46.2621 59.1406
+S   61.7908 46.1355 58.9352
+S   61.8639 46.0676 58.8374
+S   61.9217 46.0534 58.8072
+S   61.8152 46.1887 58.8198
+S   61.7015 46.3315 58.7678
+S   61.4064 46.4952 58.6635
+S   61.1570 46.5202 58.4647
+S   61.0027 46.4356 58.3469
+S   60.7257 46.4669 58.1828
+S   60.4618 46.4556 57.9818
+S   60.1993 46.4016 57.7256
+S   59.9645 46.2966 57.5445
+S   59.7892 46.0142 57.6165
+S   59.4867 45.7306 57.7414
+S   59.2804 45.5877 57.9340
+S   59.1768 45.3987 57.9431
+S   59.0844 45.3652 57.6713
+S   59.0858 45.3733 57.5226
+S   59.1799 45.3368 57.4206
+S   59.3392 45.2572 57.3749
+S   59.4823 45.2926 57.3369
+S   59.5510 45.4144 57.2828
+S   59.5804 45.4665 57.2471
+S   59.6385 45.3862 57.2580
+S   59.6071 45.3762 57.2831
+S   59.6326 45.3366 57.1978
+S   59.7449 45.3166 57.1179
+S   59.7857 45.4201 57.0661
+S   59.7094 45.4954 57.0784
+S   59.6788 45.4565 57.1219
+S   59.5654 45.5277 57.1405
+S   59.5347 45.7347 57.2959
+S   59.5648 45.7152 57.4399
+S   59.5546 45.6100 57.4862
+S   59.4759 45.4815 57.3149
+S   59.4929 45.2174 57.2412
+S   59.6390 45.1633 57.2721
+S   59.9002 45.3017 57.2475
+S   60.1900 45.2981 57.3062
+S   60.4746 45.3240 57.2735
+S   60.7313 45.2821 57.0988
+S   60.9808 45.1648 56.8565
+S   61.0801 45.2012 56.6828
+S   61.1981 45.1829 56.7276
+S   61.2679 45.3125 56.7912
+S   61.2817 45.3321 56.6598
+S   61.3655 45.4076 56.5452
+S   61.4074 45.4401 56.3748
+S   61.3335 45.5011 56.1456
+S   61.2628 45.5494 56.0040
+S   61.2551 45.5291 56.0571
+S   61.2459 45.5371 56.2078
+S   61.2567 45.4782 56.3315
+S   61.1645 45.4208 56.3597
+S   61.0593 45.3911 56.3564
+S   61.1246 45.3906 56.3587
+S   61.2858 45.3685 56.3730
+S   61.3552 45.3693 56.4035
+S   61.2427 45.4832 56.3693
+S   61.3110 45.4867 56.4374
+S   61.4080 45.5212 56.4869
+S   61.3900 45.5425 56.3832
+S   61.4085 45.5112 56.3793
+S   61.3458 45.4200 56.3689
+S   61.5086 45.4370 56.4219
+S   61.6417 45.5447 56.3961
+S   61.6029 45.6157 56.3106
+S   61.5110 45.6674 56.2692
+S   61.5043 45.7559 56.2502
+S   61.5026 45.7898 56.3918
+S   61.5560 45.8012 56.4975
+S   61.5600 45.8017 56.5154
+S   61.5581 45.6993 56.4606
+S   61.5319 45.4783 56.4878
+S   61.4146 45.4238 56.5619
+S   61.3285 45.4501 56.5881
+S   61.4600 45.4903 56.5366
+S   61.5448 45.4952 56.4547
+S   61.5549 45.4544 56.2728
+S   61.5601 45.3969 56.1666
+S   61.5712 45.3894 56.0899
+S   61.5167 45.3148 55.9657
+S   61.4881 45.4205 55.9528
+S   61.6207 45.5617 56.0531
+S   61.6798 45.6194 55.9374
+S   61.7418 45.5858 55.8182
+S   61.7299 45.6854 55.5708
+S   61.6556 45.8534 55.1919
+S   61.7105 45.9897 54.6942
+S   61.6521 45.9790 54.3332
+S   61.5958 45.8722 54.0043
+S   61.7701 45.7264 53.7480
+S   61.9549 45.6937 53.5611
+S   61.9876 45.5808 53.4841
+S   62.0278 45.5373 53.5410
+S   62.2109 45.5532 53.6175
+S   62.3628 45.5239 53.6969
+S   62.2443 45.4756 53.7414
+S   62.2377 45.4289 53.7090
+S   62.3513 45.4479 53.6540
+S   62.3381 45.4706 53.6668
+S   62.3012 45.4088 53.6594
+S   62.1682 45.4035 53.5960
+S   62.1289 45.4272 53.5314
+S   62.1194 45.4860 53.5172
+S   62.1893 45.5226 53.3807
+S   62.1478 45.6838 53.1147
+S   62.2099 45.7763 53.1022
+S   62.3651 45.8090 53.2544
+S   62.4154 45.7248 53.4574
+S   62.3449 45.5657 53.6205
+S   62.2082 45.4243 53.7281
+S   62.1222 45.4145 53.8213
+S   62.1604 45.5106 53.9133
+S   62.3248 45.4777 54.0660
+S   62.4645 45.4016 54.3751
+S   62.5126 45.5404 54.6997
+S   62.6057 45.7129 54.9939
+S   62.7689 45.7312 55.0357
+S   62.8640 45.7012 54.9272
+S   62.8538 45.7667 54.9253
+S   62.8525 45.7963 54.9952
+S   62.8987 45.8122 55.0162
+S   62.9007 45.7925 55.0386
+S   63.0103 45.7685 55.0307
+S   63.0612 45.6608 55.0464
+S   63.0378 45.5043 55.0929
+S   63.0294 45.4810 55.2096
+S   63.0468 45.5638 55.3463
+S   63.0288 45.5371 55.4522
+S   62.9976 45.5205 55.5087
+S   62.9965 45.5229 55.5441
+S   63.0066 45.6263 55.4741
+S   63.0193 45.6314 55.4224
+S   63.0769 45.5102 55.3882
+S   63.3148 45.3363 55.3275
+S   63.5441 45.3430 55.2234
+S   63.6041 45.4593 55.2381
+S   63.6631 45.4957 55.3228
+S   63.7015 45.3876 55.4170
+S   63.6183 45.3287 55.3783
+S   63.4829 45.2762 55.3444
+S   63.4159 45.1375 55.4689
+S   63.3776 45.1725 55.5042
+S   63.3727 45.1982 55.4565
+S   63.3207 45.2196 55.5035
+S   63.2667 45.2475 55.6221
+S   63.3102 45.3186 55.6836
+S   63.4082 45.4970 55.8635
+S   63.4799 45.6512 56.1386
+S   63.3265 45.7026 56.3246
+S   63.0623 45.7419 56.6347
+S   62.8528 45.7357 56.9063
+S   62.6255 45.7260 57.2548
+S   62.3559 45.7503 57.5847
+S   62.1363 45.7925 57.8627
+S   61.8429 45.6697 57.9250
+S   61.5444 45.4694 57.9557
+S   61.3565 45.2638 58.0024
+S   61.1910 44.9485 58.0384
+S   60.9890 44.7582 58.0027
+S   60.8885 44.6758 57.9579
+S   60.9255 44.5520 57.9524
+S   61.0503 44.5517 58.0279
+S   61.0722 44.6285 58.1160
+S   60.9957 44.6831 58.2402
+S   61.0614 44.6263 58.3113
+S   61.0512 44.5851 58.3573
+S   60.9493 44.4578 58.3692
+S   61.0344 44.3931 58.2889
+S   61.0295 44.5512 58.2339
+S   61.0708 44.8261 58.2445
+S   61.0606 44.9050 58.2515
+S   60.9770 44.8916 58.3296
+S   60.8367 44.9279 58.3201
+S   60.7275 44.8232 58.4967
+S   60.5895 44.7064 58.7197
+S   60.3682 44.5638 58.8521
+S   60.1634 44.4795 58.8909
+S   60.0699 44.4898 59.0027
+S   60.1277 44.5731 59.1775
+S   60.0782 44.6416 59.2324
+S   60.0541 44.5725 59.1540
+S   60.0396 44.4707 59.1881
+S   59.9192 44.4810 59.2378
+S   59.8953 44.4940 59.2274
+S   59.9566 44.5174 59.2835
+S   59.9516 44.3985 59.4367
+S   59.7974 44.4225 59.4331
+S   59.6422 44.5302 59.3644
+S   59.5854 44.4787 59.3501
+S   59.4136 44.3997 59.3469
+S   59.2218 44.3516 59.5944
+S   58.9402 44.3876 59.7490
+S   58.8386 44.3720 59.7919
+S   58.7156 44.4041 59.7384
+S   58.5154 44.6282 59.5622
+S   58.4408 44.8045 59.4611
+S   58.2708 44.8193 59.2551
+S   58.0334 44.7000 59.2588
+S   57.6580 44.6076 59.2306
+S   57.5026 44.5726 59.3106
+S   57.4546 44.6296 59.3243
+S   57.3386 44.7635 59.4647
+S   57.1686 44.9364 59.5063
+S   57.0472 44.9323 59.6632
+S   56.9284 44.8699 59.8907
+S   56.8624 44.8714 60.1408
+S   56.7524 44.8779 60.3063
+S   56.6696 44.9553 60.3539
+S   56.6067 44.9401 60.3536
+S   56.7085 44.8517 60.5125
+S   56.7023 45.0599 60.6118
+S   56.6764 45.3240 60.6244
+S   56.6418 45.3397 60.4850
+S   56.7316 45.2986 60.4754
+S   56.7713 45.2489 60.3932
+S   56.8272 45.2354 60.3016
+S   56.9533 45.3584 60.2879
+S   56.9664 45.2644 60.2364
+S   56.9000 45.1596 60.1975
+S   56.8380 45.2220 60.2047
+S   56.9047 45.4245 60.3400
+S   57.0364 45.5914 60.4420
+S   57.1509 45.6186 60.5272
+S   57.2507 45.5838 60.5893
+S   57.3990 45.6865 60.5223
+S   57.5233 45.8050 60.5239
+S   57.5064 45.8419 60.6231
+S   57.4634 45.8101 60.7020
+S   57.5152 45.8107 60.7033
+S   57.5213 45.8145 60.7489
+S   57.4929 45.9227 60.7483
+S   57.5884 46.0259 60.7795
+S   57.6513 46.3187 60.7570
+S   57.4996 46.5585 60.8999
+S   57.3029 46.6575 61.3868
+S   57.1358 46.6646 61.9025
+S   56.9866 46.6056 62.1819
+S   56.8614 46.5941 62.4193
+S   56.7925 46.5390 62.6104
+S   56.7916 46.5288 62.7026
+S   56.9697 46.5006 62.6477
+S   57.1713 46.5435 62.6651
+S   57.3350 46.5960 62.8548
+S   57.5079 46.6688 62.9430
+S   57.6452 46.7688 63.0175
+S   57.7470 46.6843 63.0473
+S   57.7025 46.6846 62.9490
+S   57.7648 46.6527 62.8430
+S   57.9506 46.6726 62.9086
+S   58.1227 46.8883 62.8994
+S   58.2739 47.1495 62.8821
+S   58.4310 47.2479 62.9288
+S   58.5862 47.3511 62.8655
+S   58.7269 47.5139 62.8217
+S   58.7984 47.5668 62.8656
+S   58.7922 47.6093 62.9442
+S   58.8965 47.6003 63.0143
+S   58.9310 47.7274 63.1181
+S   58.9601 47.7700 63.2187
+S   58.8310 47.7768 63.3350
+S   58.5498 47.7948 63.4992
+S   58.3305 47.8570 63.7363
+S   58.2263 47.8152 63.9521
+S   58.1447 47.7138 64.2247
+S   58.0621 47.7876 64.4737
+S   58.0864 47.8901 64.7017
+S   58.1315 47.9059 64.9008
+S   58.1363 47.8661 65.0732
+S   58.0479 47.8472 65.1838
+S   57.9015 47.8247 65.3107
+S   57.7465 47.8310 65.4769
+S   57.6613 47.8376 65.5763
+S   57.5573 47.8630 65.6646
+S   57.4597 47.8925 65.6633
+S   57.3884 47.9074 65.6476
+S   57.1539 47.9524 65.6351
+S   57.0285 47.9515 65.7254
+S   57.0269 47.9889 65.8302
+S   56.9953 47.9878 65.8687
+S   57.0691 47.9450 65.9903
+S   57.2093 47.9505 66.0805
+S   57.2841 47.9840 66.1576
+S   57.3459 48.0497 66.2586
+S   57.4463 48.1662 66.3846
+S   57.4912 48.3900 66.4942
+S   57.5166 48.5979 66.6899
+S   57.4736 48.9251 66.8937
+S   57.4214 49.1137 67.1813
+S   57.3514 49.1765 67.2614
+S   57.2475 49.1277 67.1645
+S   57.1047 49.0513 67.2268
+S   57.0586 49.1143 67.2834
+S   57.0855 49.2654 67.3256
+S   57.0169 49.4501 67.4103
+S   56.9853 49.6241 67.4965
+S   56.9703 49.8136 67.4816
+S   57.0678 49.8927 67.5363
+S   57.1274 49.7505 67.7397
+S   57.1590 49.6007 67.8011
+S   57.1738 49.4587 67.7910
+S   57.1868 49.4661 67.8610
+S   57.2311 49.4206 67.8963
+S   57.3020 49.3640 67.8189
+S   57.2631 49.3189 67.7748
+S   57.3354 49.2852 67.8522
+S   57.4993 49.2300 67.9840
+S   57.7371 49.3402 67.9469
+S   57.7976 49.3522 67.9203
+S   57.7905 49.3310 67.9707
+S   57.8900 49.3625 68.0797
+S   58.0513 49.5303 68.1371
+S   58.2268 49.6718 68.2522
+S   58.4259 49.6936 68.3747
+S   58.6198 49.7572 68.4348
+S   58.7886 49.7883 68.4951
+S   58.9118 49.8097 68.4274
+S   58.9032 49.9524 68.2826
+S   58.9300 49.8811 68.1960
+S   59.0135 49.8191 68.0287
+S   59.0612 49.7523 67.8309
+S   59.0334 49.6689 67.7347
+S   58.9562 49.7160 67.8304
+S   58.9280 49.6984 67.8873
+S   58.9221 49.6608 67.9853
+S   58.8465 49.4701 68.1140
+S   58.6504 49.3573 68.4506
+S   58.5490 49.3988 68.8042
+S   58.5006 49.4342 69.1440
+S   58.4218 49.5004 69.4305
+S   58.3618 49.5550 69.5913
+S   58.3493 49.6345 69.5995
+S   58.4359 49.5147 69.7128
+S   58.5819 49.4813 69.6095
+S   58.5723 49.4727 69.5599
+S   58.5082 49.4576 69.5997
+S   58.5382 49.4349 69.6673
+S   58.7519 49.4312 69.6028
+S   58.8527 49.5941 69.4863
+S   58.9788 49.5577 69.4323
+S   59.1890 49.5873 69.4958
+S   59.3809 49.7470 69.6304
+S   59.4790 49.9718 69.7800

2b7a_ligand_native_411/MCpath26.xyz

@@ -0,0 +1,114 @@
+112
+112
+S   59.4505 46.8903 60.6787
+S   59.4231 46.8720 60.6732
+S   59.4166 46.8284 60.7808
+S   59.3332 46.7982 60.8684
+S   59.2688 46.7229 60.9709
+S   59.2687 46.6795 60.9964
+S   59.2579 46.7006 60.9746
+S   59.3017 46.6932 61.0260
+S   59.3840 46.6644 61.0664
+S   59.4497 46.6435 61.1869
+S   59.4765 46.7371 61.2441
+S   59.4078 46.8304 61.2055
+S   59.3198 46.8402 61.1517
+S   59.2558 46.8576 61.2405
+S   59.3118 46.7972 61.3752
+S   59.4137 46.7575 61.4987
+S   59.3904 46.7872 61.5442
+S   59.2761 46.8868 61.5386
+S   59.2341 46.9404 61.4371
+S   59.3207 46.8516 61.2992
+S   59.3946 46.7757 61.0747
+S   59.3878 46.6256 60.9348
+S   59.4101 46.5716 60.8973
+S   59.5994 46.6158 61.0423
+S   59.4977 46.6976 61.1874
+S   59.4108 46.7203 61.3393
+S   59.5223 46.7101 61.5284
+S   59.5081 46.7444 61.7206
+S   59.4902 46.8886 61.9396
+S   59.3824 47.1740 62.2264
+S   59.3031 47.4427 62.6085
+S   59.3005 47.7092 62.8811
+S   59.2726 47.7592 63.0210
+S   59.1142 47.8212 63.0967
+S   59.0100 47.7505 63.2624
+S   58.9895 47.7857 63.2838
+S   58.9862 47.7677 63.1973
+S   59.0630 47.7321 63.0538
+S   59.2880 47.4427 62.9108
+S   59.3439 47.2006 62.7233
+S   59.3334 47.2475 62.5461
+S   59.3551 47.3970 62.5291
+S   59.2716 47.4931 62.6374
+S   59.2785 47.5321 62.7608
+S   59.2954 47.5918 62.9757
+S   59.1830 47.6451 63.2795
+S   59.1497 47.7093 63.5242
+S   59.2109 47.8074 63.6778
+S   59.1868 47.8288 63.7979
+S   59.0963 47.8283 63.8634
+S   59.1272 47.7990 63.9148
+S   59.1106 47.5527 64.0408
+S   59.0627 47.3934 64.0764
+S   59.0717 47.3984 64.0628
+S   59.0857 47.3493 64.1002
+S   58.9655 47.4132 64.1470
+S   58.8372 47.5315 64.3452
+S   58.5553 47.6729 64.5310
+S   58.2825 47.8405 64.7930
+S   58.1525 47.9670 65.0702
+S   58.0845 48.0919 65.2577
+S   58.0533 48.2581 65.4911
+S   58.1602 48.3587 65.6827
+S   58.2779 48.4384 65.8850
+S   58.1987 48.3916 66.0436
+S   58.2876 48.3952 66.2526
+S   58.5313 48.4932 66.5526
+S   58.6755 48.7304 66.7289
+S   58.7785 48.8571 66.8355
+S   58.8397 48.8838 66.9167
+S   58.9106 48.8171 66.9966
+S   58.9560 48.8910 67.0870
+S   58.9575 48.9158 67.2043
+S   59.0353 48.8250 67.3786
+S   59.1574 48.8028 67.5005
+S   59.3296 48.8389 67.4124
+S   59.5577 48.8315 67.3271
+S   59.9131 48.8848 67.3871
+S   60.2507 48.9908 67.4248
+S   60.4729 49.2145 67.3949
+S   60.6276 49.3183 67.4344
+S   60.6720 49.4661 67.5235
+S   60.7073 49.5818 67.5465
+S   60.6809 49.6837 67.4679
+S   60.7537 49.6780 67.3690
+S   60.7601 49.6761 67.3534
+S   60.8171 49.6315 67.3585
+S   60.8175 49.6053 67.3536
+S   60.7789 49.6111 67.4213
+S   60.6951 49.6621 67.5184
+S   60.5817 49.6694 67.6491
+S   60.4643 49.6650 67.7655
+S   60.2331 49.6683 67.9263
+S   59.9519 49.7194 68.1858
+S   59.8503 49.6343 68.3721
+S   59.8457 49.6747 68.5235
+S   59.7078 49.7300 68.6434
+S   59.5033 49.7283 68.7536
+S   59.3118 49.8065 68.8086
+S   59.1810 49.7670 68.8739
+S   59.1587 49.6811 69.0311
+S   59.2042 49.6940 69.2553
+S   59.2132 49.8215 69.3938
+S   59.1886 49.9305 69.5255
+S   59.1999 50.0281 69.6781
+S   59.2175 50.0182 69.6238
+S   59.2946 49.9159 69.5257
+S   59.3288 49.8671 69.4421
+S   59.3673 49.8551 69.4357
+S   59.3951 49.8451 69.4719
+S   59.3723 49.8047 69.5047
+S   59.2749 49.7031 69.6371

2b7a_ligand_native_411/MCpath27.xyz

@@ -0,0 +1,139 @@
+137
+137
+S   59.3419 46.8662 60.4521
+S   59.4289 46.9407 60.4828
+S   59.4701 46.9777 60.4943
+S   59.4446 46.8802 60.5220
+S   59.4924 46.7481 60.4718
+S   59.5070 46.7707 60.3977
+S   59.5101 46.7229 60.3384
+S   59.4956 46.6471 60.1725
+S   59.4708 46.4785 60.0376
+S   59.3900 46.3372 59.9805
+S   59.3850 46.4551 59.9307
+S   59.5052 46.6356 59.9529
+S   59.5960 46.6329 60.1082
+S   59.5655 46.6653 60.2462
+S   59.5331 46.7650 60.3575
+S   59.5353 46.8168 60.3992
+S   59.5862 46.8728 60.3501
+S   59.6662 46.9635 60.4002
+S   59.6980 47.1103 60.4624
+S   59.6050 47.3220 60.4747
+S   59.5007 47.5194 60.5573
+S   59.4065 47.6293 60.7336
+S   59.2604 47.6761 60.9537
+S   59.2568 47.5946 61.3623
+S   59.2804 47.5157 61.8701
+S   59.2746 47.5271 62.1938
+S   59.2368 47.6098 62.3252
+S   59.2087 47.5868 62.4083
+S   59.1985 47.5017 62.4169
+S   59.2494 47.3570 62.4540
+S   59.2138 47.2559 62.4903
+S   59.0653 47.2545 62.5243
+S   59.0024 47.2788 62.5567
+S   58.9942 47.4545 62.4538
+S   58.9569 47.4781 62.4324
+S   58.9908 47.4300 62.5073
+S   59.1286 47.3631 62.5706
+S   59.2701 47.4249 62.5766
+S   59.2767 47.4603 62.5574
+S   59.2212 47.4215 62.5630
+S   59.2155 47.3818 62.5891
+S   59.0924 47.4524 62.6206
+S   59.1220 47.4779 62.6405
+S   59.1449 47.5835 62.5436
+S   59.1125 47.5479 62.4898
+S   59.1427 47.5461 62.5331
+S   59.2345 47.4373 62.5465
+S   59.3098 47.4117 62.4638
+S   59.3789 47.4511 62.2994
+S   59.5533 47.4366 62.1834
+S   59.6601 47.3337 62.1683
+S   59.5586 47.1935 62.2471
+S   59.4423 47.1854 62.3591
+S   59.3474 47.2926 62.3817
+S   59.2593 47.3966 62.4205
+S   59.2202 47.5376 62.4689
+S   59.2418 47.5181 62.5320
+S   59.2915 47.4528 62.5830
+S   59.4204 47.4491 62.5899
+S   59.6418 47.5076 62.6443
+S   59.5737 47.6545 62.7374
+S   59.4009 47.6607 62.9401
+S   59.2179 47.6022 63.3821
+S   59.0680 47.7501 63.8384
+S   58.9660 47.9636 64.1264
+S   58.9013 48.2461 64.2543
+S   58.9982 48.3330 64.2072
+S   59.1042 48.2410 64.1558
+S   59.1249 48.1701 64.1465
+S   59.1024 48.3080 64.1082
+S   59.1526 48.2919 64.2020
+S   59.3177 48.2487 64.2576
+S   59.4608 48.2610 64.1609
+S   59.5062 48.3282 64.0351
+S   59.5252 48.2589 64.0770
+S   59.4686 48.2738 64.1567
+S   59.4213 48.2609 64.2568
+S   59.4775 48.3487 64.2917
+S   59.3829 48.4458 64.4532
+S   59.3159 48.5903 64.7383
+S   59.3552 48.6595 65.0419
+S   59.4031 48.7221 65.3832
+S   59.4765 48.7417 65.6661
+S   59.3824 48.7953 65.8539
+S   59.1950 48.8484 65.9680
+S   59.0986 48.9043 66.1570
+S   59.1350 49.0005 66.3911
+S   59.1456 49.0437 66.6244
+S   59.1139 49.0951 66.8370
+S   59.0890 49.1158 66.9847
+S   59.1227 49.0982 67.0311
+S   59.1513 49.1396 67.0238
+S   59.1907 49.0148 66.9955
+S   59.1719 48.9876 66.8562
+S   59.1952 48.8709 66.8572
+S   59.1928 48.8422 66.9721
+S   59.1597 48.8599 67.2161
+S   59.1172 48.7696 67.4853
+S   59.1307 48.6887 67.7845
+S   59.0724 48.7279 67.9392
+S   59.1032 48.8358 67.9655
+S   59.1598 48.9365 68.0219
+S   59.2073 49.0323 68.1639
+S   59.2846 49.2459 68.3498
+S   59.3899 49.7000 68.5253
+S   59.5937 50.0924 68.6686
+S   59.8240 50.2595 68.6807
+S   60.1232 50.2200 68.6613
+S   60.2864 50.1847 68.6249
+S   60.4378 50.3166 68.5744
+S   60.4770 50.4321 68.4747
+S   60.4580 50.4260 68.4764
+S   60.4462 50.3850 68.4641
+S   60.4356 50.3856 68.3910
+S   60.5391 50.4467 68.2424
+S   60.5999 50.6182 68.0361
+S   60.6780 50.6925 67.8419
+S   60.7644 50.7143 67.7224
+S   60.8707 50.7441 67.7153
+S   61.0055 50.7370 67.7606
+S   61.1505 50.6488 67.7264
+S   61.2002 50.5259 67.7819
+S   61.3268 50.4397 67.8420
+S   61.3659 50.3066 67.8491
+S   61.4372 50.1907 67.8946
+S   61.5264 50.2479 67.9232
+S   61.5377 50.3157 68.0072
+S   61.5142 50.3677 68.0887
+S   61.5393 50.4155 68.2145
+S   61.5202 50.4663 68.3137
+S   61.5353 50.5214 68.3736
+S   61.5872 50.6321 68.5095
+S   61.6174 50.7804 68.5888
+S   61.6608 50.8147 68.7798
+S   61.5503 50.7327 69.1055
+S   61.2869 50.7443 69.5148
+S   61.1329 50.7925 69.7699

2b7a_ligand_native_411/MCpath28.xyz

@@ -0,0 +1,126 @@
+124
+124
+S   59.3617 47.1030 60.9180
+S   59.3870 47.0963 60.8410
+S   59.2978 47.1042 60.6774
+S   59.3386 47.0443 60.6172
+S   59.5086 47.0147 60.6796
+S   59.4846 47.0664 60.7417
+S   59.3433 47.1256 60.6997
+S   59.3773 47.1836 60.7127
+S   59.5430 47.2028 60.7500
+S   59.5031 47.2298 60.6713
+S   59.3267 47.2235 60.5707
+S   59.3140 47.2105 60.4576
+S   59.3739 47.3130 60.4132
+S   59.4912 47.2523 60.4635
+S   59.4865 47.3296 60.3576
+S   59.5119 47.3375 60.3455
+S   59.5778 47.1982 60.4654
+S   59.6328 47.2323 60.6012
+S   59.5690 47.2963 60.7013
+S   59.5326 47.2441 60.6994
+S   59.5308 47.2863 60.6967
+S   59.5750 47.2576 60.7717
+S   59.5453 47.2005 60.9293
+S   59.4305 47.2209 61.2436
+S   59.3466 47.4319 61.5393
+S   59.3198 47.7316 61.8490
+S   59.2993 47.8634 62.1185
+S   59.2437 47.8553 62.3075
+S   59.1017 47.8708 62.3388
+S   59.0430 47.7655 62.3285
+S   59.0371 47.6851 62.3073
+S   58.9657 47.6873 62.3192
+S   58.8971 47.7067 62.3263
+S   58.9640 47.5978 62.3711
+S   59.1720 47.5619 62.5060
+S   59.3994 47.5931 62.6719
+S   59.5225 47.7902 62.7953
+S   59.5741 47.7455 62.9519
+S   59.5112 47.6333 63.0853
+S   59.4442 47.5361 63.2135
+S   59.4287 47.5190 63.2511
+S   59.5123 47.5804 63.2755
+S   59.5864 47.5428 63.2570
+S   59.5321 47.5069 63.2739
+S   59.5077 47.5260 63.2493
+S   59.5096 47.6372 63.2296
+S   59.3898 47.5724 63.2923
+S   59.2221 47.5474 63.4269
+S   59.0335 47.7042 63.4767
+S   59.0680 47.7450 63.5398
+S   59.1702 47.6540 63.6213
+S   59.3279 47.5568 63.6972
+S   59.4120 47.5570 63.7746
+S   59.2703 47.5370 63.9240
+S   59.2944 47.4773 64.1479
+S   59.4354 47.4825 64.3399
+S   59.5232 47.5995 64.4886
+S   59.4881 47.5826 64.6276
+S   59.3011 47.6141 64.7175
+S   59.1325 47.5545 64.7626
+S   59.0728 47.6463 64.6578
+S   59.1288 47.7644 64.5394
+S   59.2673 47.8235 64.4160
+S   59.3872 47.7091 64.3757
+S   59.4743 47.6953 64.3841
+S   59.4882 47.6526 64.4821
+S   59.5187 47.5352 64.6389
+S   59.4974 47.5897 64.7997
+S   59.3577 47.7466 64.9230
+S   59.3475 47.8712 65.1358
+S   59.3832 48.0719 65.3769
+S   59.5083 48.2818 65.5448
+S   59.5615 48.3951 65.7178
+S   59.4979 48.5788 65.7784
+S   59.4906 48.7283 65.7558
+S   59.3755 48.7421 65.7951
+S   59.2255 48.7311 65.9061
+S   59.1440 48.7485 66.0164
+S   59.0554 48.7377 65.9510
+S   59.0277 48.6187 65.8589
+S   59.1420 48.5945 65.8684
+S   59.2315 48.6465 65.8527
+S   59.2213 48.6941 65.8620
+S   59.2848 48.7664 65.9511
+S   59.3569 48.8598 66.1978
+S   59.3840 48.9362 66.4877
+S   59.4956 49.0495 66.7791
+S   59.5206 49.1486 66.9648
+S   59.4087 49.1788 66.9958
+S   59.3963 49.0957 66.8426
+S   59.3366 49.1187 66.7582
+S   59.3874 49.2873 66.8244
+S   59.4466 49.4624 67.0984
+S   59.5577 49.6038 67.4497
+S   59.5936 49.7069 67.6448
+S   59.6219 49.7118 67.7047
+S   59.6788 49.7072 67.7799
+S   59.6962 49.7223 67.8702
+S   59.6218 49.6592 67.9597
+S   59.5248 49.5434 67.9763
+S   59.3897 49.5246 68.0718
+S   59.3263 49.4460 68.2426
+S   59.1747 49.3630 68.4393
+S   59.0489 49.3171 68.6466
+S   58.9810 49.2987 68.8386
+S   58.9838 49.3249 68.9271
+S   59.0575 49.4434 69.0267
+S   59.0880 49.6850 69.0956
+S   59.1417 49.7769 69.1301
+S   59.2236 49.9531 69.1685
+S   59.2807 50.1114 69.2085
+S   59.2579 50.1643 69.2889
+S   59.2806 50.2142 69.3287
+S   59.2502 50.2581 69.4024
+S   59.2845 50.2032 69.3777
+S   59.3670 50.2505 69.3737
+S   59.4134 50.4639 69.3975
+S   59.5746 50.4966 69.4962
+S   59.4550 50.5979 69.5239
+S   59.2638 50.6653 69.4606
+S   59.0876 50.6667 69.3837
+S   59.0827 50.6696 69.4297
+S   59.1986 50.6383 69.5938
+S   59.3567 50.6861 69.7387

2b7a_ligand_native_411/MCpath29.xyz

@@ -0,0 +1,150 @@
+148
+148
+S   59.1591 46.9313 60.9858
+S   59.1984 46.8356 60.9116
+S   59.3213 46.7646 60.8517
+S   59.3453 46.7016 60.6772
+S   59.3283 46.6575 60.5151
+S   59.3398 46.6833 60.4303
+S   59.3441 46.6891 60.4998
+S   59.3397 46.6861 60.5604
+S   59.3741 46.7385 60.6025
+S   59.4569 46.8576 60.5751
+S   59.4277 46.8028 60.5247
+S   59.3435 46.7447 60.4040
+S   59.3517 46.6878 60.3048
+S   59.3483 46.6054 60.2545
+S   59.4736 46.6214 60.2317
+S   59.5688 46.6354 60.2863
+S   59.6141 46.6556 60.3928
+S   59.6228 46.6696 60.4447
+S   59.6515 46.7296 60.4465
+S   59.6049 46.7730 60.4732
+S   59.5764 46.8296 60.4407
+S   59.4936 46.8577 60.4081
+S   59.4005 46.9180 60.3928
+S   59.3915 46.9203 60.2799
+S   59.5373 46.8783 60.3092
+S   59.5744 46.7851 60.3941
+S   59.5267 46.6953 60.4475
+S   59.4079 46.7222 60.4969
+S   59.4154 46.6835 60.6363
+S   59.4594 46.6446 60.7740
+S   59.4115 46.6411 61.0213
+S   59.2563 46.6966 61.3821
+S   59.0636 46.8328 61.7649
+S   58.9189 47.1389 62.0413
+S   58.9839 47.3626 62.3840
+S   59.0889 47.4851 62.6586
+S   58.9911 47.5742 62.8593
+S   58.9834 47.6425 63.0170
+S   59.0303 47.6152 63.1409
+S   59.0583 47.4357 63.2887
+S   59.0525 47.3509 63.3654
+S   59.1138 47.2293 63.3898
+S   59.1533 47.1538 63.3394
+S   59.1335 47.2085 63.3292
+S   59.0910 47.2066 63.1736
+S   59.0094 47.2183 62.9492
+S   59.0367 47.1694 62.7498
+S   59.2235 47.2289 62.6742
+S   59.3252 47.4155 62.6556
+S   59.1837 47.4487 62.6371
+S   59.1004 47.4512 62.6528
+S   59.1093 47.5391 62.6483
+S   59.1745 47.5622 62.5832
+S   59.2270 47.4701 62.5642
+S   59.3007 47.3149 62.5909
+S   59.4598 47.1876 62.5822
+S   59.5508 47.3400 62.5040
+S   59.7154 47.3631 62.4713
+S   59.9004 47.3592 62.4689
+S   60.1109 47.4148 62.5441
+S   60.2455 47.5498 62.5583
+S   60.4666 47.6020 62.5008
+S   60.6544 47.6680 62.3774
+S   60.8460 47.6353 62.3020
+S   60.9717 47.5518 62.2211
+S   60.9653 47.3881 62.2096
+S   60.8206 47.4184 62.2716
+S   60.7107 47.5275 62.2437
+S   60.6540 47.4755 62.1388
+S   60.8322 47.3251 62.1335
+S   60.9498 47.2297 62.1842
+S   60.9090 47.3642 62.2078
+S   60.8258 47.5338 62.2095
+S   60.9010 47.5083 62.3519
+S   60.9607 47.5048 62.4351
+S   61.0494 47.5241 62.4679
+S   61.0531 47.4802 62.5279
+S   61.0885 47.5070 62.5371
+S   61.1638 47.5014 62.5632
+S   61.3347 47.4418 62.6926
+S   61.4291 47.4892 62.8631
+S   61.3633 47.6563 63.1958
+S   61.2886 48.0030 63.6547
+S   61.2781 48.1162 64.1496
+S   61.2180 48.1721 64.4886
+S   61.0349 48.1786 64.7778
+S   60.9772 48.0376 64.9243
+S   60.9028 47.8920 64.8476
+S   60.8850 47.6337 64.6203
+S   60.8521 47.4177 64.4377
+S   60.7798 47.4795 64.3655
+S   60.7570 47.6426 64.3161
+S   60.7563 47.7205 64.4652
+S   60.7403 47.5803 64.7202
+S   60.6484 47.5679 64.8991
+S   60.5555 47.7049 65.0331
+S   60.5292 47.8588 65.1393
+S   60.5485 47.8710 65.3170
+S   60.6042 47.7308 65.3470
+S   60.5793 47.6527 65.3413
+S   60.5310 47.5654 65.4136
+S   60.5220 47.6281 65.4534
+S   60.5001 47.5878 65.5652
+S   60.4801 47.5727 65.6208
+S   60.3979 47.5811 65.7117
+S   60.3274 47.6291 65.8524
+S   60.3138 47.5091 66.0385
+S   60.2430 47.5140 66.2166
+S   60.1796 47.5605 66.4776
+S   60.2864 47.6780 66.6505
+S   60.3825 47.8461 66.8116
+S   60.4534 47.9820 66.8971
+S   60.4241 47.8845 66.8817
+S   60.3881 47.7506 66.7693
+S   60.3885 47.7016 66.6351
+S   60.4864 47.6793 66.5270
+S   60.6125 47.6536 66.4357
+S   60.7298 47.6550 66.3942
+S   60.8146 47.6498 66.4049
+S   60.9827 47.6254 66.5022
+S   61.2870 47.6047 66.6571
+S   61.5654 47.7554 66.8261
+S   61.7067 48.0182 67.0496
+S   61.7189 48.2426 67.1736
+S   61.6683 48.3255 67.2714
+S   61.6575 48.4376 67.3476
+S   61.7015 48.7376 67.4094
+S   61.6592 49.0422 67.5415
+S   61.5273 49.1794 67.7356
+S   61.3596 49.2411 67.9534
+S   61.2048 49.3036 68.0426
+S   61.0992 49.2813 68.1060
+S   61.1095 49.2903 68.1981
+S   61.2254 49.4256 68.2554
+S   61.2287 49.5702 68.3052
+S   61.2018 49.7089 68.3528
+S   61.1769 49.7021 68.4174
+S   61.2769 49.7002 68.5391
+S   61.3665 49.7682 68.6958
+S   61.2358 49.6713 68.8482
+S   61.0344 49.5755 69.0644
+S   60.9865 49.5536 69.1310
+S   61.1267 49.4328 69.0898
+S   61.2946 49.3768 69.1497
+S   61.5125 49.4732 69.2231
+S   61.6460 49.5417 69.3233
+S   61.6345 49.5550 69.5925
+S   61.6496 49.5101 69.7604

2b7a_ligand_native_411/MCpath3.xyz

@@ -0,0 +1,93 @@
+91
+91
+S   59.2955 46.6896 60.7529
+S   59.3015 46.6739 60.8303
+S   59.2560 46.8008 60.8634
+S   59.1814 46.9217 60.8628
+S   59.0752 46.8832 60.8900
+S   59.0289 46.7483 60.9247
+S   59.1160 46.6791 60.9509
+S   59.1922 46.6550 60.9908
+S   59.2843 46.6858 60.9912
+S   59.4325 46.6784 61.0331
+S   59.5698 46.6527 61.0769
+S   59.5389 46.7062 61.0807
+S   59.5289 46.6535 61.1094
+S   59.5549 46.6564 61.0823
+S   59.5224 46.6290 61.0373
+S   59.4969 46.6086 60.9471
+S   59.4846 46.6175 60.9022
+S   59.4259 46.5717 60.8849
+S   59.2816 46.5673 60.8823
+S   59.2176 46.5690 60.9504
+S   59.1658 46.6099 60.9997
+S   59.1500 46.6408 61.1186
+S   59.2291 46.5647 61.2529
+S   59.2730 46.5507 61.4185
+S   59.3244 46.6844 61.4902
+S   59.4343 46.8465 61.6003
+S   59.4580 46.8854 61.7261
+S   59.3529 46.9266 61.8004
+S   59.2619 47.0949 61.9246
+S   59.0926 47.1997 62.2237
+S   59.0113 47.3594 62.5927
+S   59.0120 47.6970 62.8447
+S   58.9700 47.7574 62.9625
+S   58.9757 47.5918 62.9613
+S   59.0095 47.3479 62.9212
+S   59.0670 47.2444 62.9014
+S   59.1687 47.2874 62.9096
+S   59.2039 47.3321 62.9123
+S   59.2580 47.3687 62.8952
+S   59.4241 47.5022 62.9016
+S   59.4109 47.6322 62.9184
+S   59.3909 47.6515 63.0295
+S   59.4711 47.5065 63.1458
+S   59.4903 47.3854 63.2512
+S   59.4172 47.4438 63.3551
+S   59.2775 47.5625 63.4940
+S   59.2361 47.5025 63.5885
+S   59.2811 47.4728 63.7326
+S   59.2615 47.4833 63.8358
+S   59.1886 47.5268 63.8268
+S   59.1448 47.6497 63.7286
+S   59.1689 47.6822 63.7281
+S   59.3041 47.6440 63.8432
+S   59.3967 47.5897 63.9742
+S   59.4313 47.6230 64.0237
+S   59.4381 47.6269 64.1418
+S   59.4031 47.6083 64.2667
+S   59.3653 47.6110 64.3700
+S   59.2518 47.6255 64.4035
+S   59.1719 47.7530 64.4431
+S   59.2020 47.7225 64.6035
+S   59.2211 47.6849 64.8174
+S   59.1166 47.6091 64.9171
+S   58.9844 47.5448 64.9673
+S   58.9288 47.5120 64.9719
+S   58.8455 47.4753 65.0337
+S   58.7340 47.4354 65.1609
+S   58.6756 47.5847 65.2508
+S   58.5909 47.6065 65.3758
+S   58.3505 47.7640 65.5637
+S   58.1164 47.8978 65.8119
+S   57.9251 47.8495 66.0012
+S   57.7214 47.8254 66.0793
+S   57.6895 47.7531 66.1537
+S   57.7075 47.8068 66.2057
+S   57.7747 47.9472 66.3249
+S   57.8160 47.9806 66.5201
+S   57.7451 47.9015 66.6418
+S   57.5612 47.7962 66.7412
+S   57.5828 47.8076 66.9390
+S   57.6796 47.9322 67.1292
+S   57.7071 48.0660 67.2966
+S   57.6495 48.1936 67.4521
+S   57.7107 48.2221 67.4101
+S   57.7663 48.2780 67.3448
+S   57.8149 48.3274 67.3413
+S   57.8013 48.3539 67.4170
+S   57.8264 48.2611 67.4637
+S   57.8269 48.1978 67.4745
+S   57.7786 48.1714 67.6019
+S   57.6466 48.2155 67.7980

2b7a_ligand_native_411/MCpath30.xyz

@@ -0,0 +1,184 @@
+182
+182
+S   59.3743 46.8776 60.8633
+S   59.3620 46.7938 60.8961
+S   59.3757 46.8117 60.8994
+S   59.2632 46.8016 60.9257
+S   59.1826 46.8429 60.9830
+S   59.2312 46.9254 60.9606
+S   59.3788 46.7984 60.8671
+S   59.4411 46.7356 60.8677
+S   59.4217 46.7245 61.0309
+S   59.4492 46.7738 61.1445
+S   59.4038 46.8077 61.1957
+S   59.3180 46.7347 61.2992
+S   59.3020 46.7471 61.3613
+S   59.2469 46.6725 61.2850
+S   59.2627 46.5594 61.0991
+S   59.3174 46.4950 60.9506
+S   59.3313 46.5541 60.8947
+S   59.2990 46.5931 60.9981
+S   59.2688 46.6549 61.0923
+S   59.2734 46.6391 61.2247
+S   59.2897 46.6484 61.3641
+S   59.3937 46.6232 61.5223
+S   59.3643 46.6483 61.5932
+S   59.2344 46.6651 61.6795
+S   59.1888 46.6636 61.7576
+S   59.1957 46.6812 61.8803
+S   59.1387 46.7451 62.1177
+S   59.1969 46.8778 62.4246
+S   59.3867 47.0197 62.8013
+S   59.4410 47.1796 63.0476
+S   59.4033 47.2379 63.2162
+S   59.3859 47.3352 63.2883
+S   59.3178 47.5401 63.3168
+S   59.1476 47.6768 63.2985
+S   59.1097 47.6406 63.3080
+S   59.2220 47.6256 63.3347
+S   59.3370 47.7522 63.3158
+S   59.2683 47.7686 63.3985
+S   59.2085 47.7049 63.5410
+S   59.2173 47.6465 63.5884
+S   59.1927 47.5253 63.4586
+S   59.1919 47.5504 63.2530
+S   59.1839 47.4678 63.2186
+S   59.2648 47.3683 63.2221
+S   59.4462 47.4539 63.1575
+S   59.5595 47.6710 63.0352
+S   59.5174 47.7850 62.9699
+S   59.4284 47.6554 62.9859
+S   59.4141 47.4851 63.0852
+S   59.3906 47.4380 63.1365
+S   59.3395 47.3540 63.2899
+S   59.4267 47.3463 63.4366
+S   59.5157 47.4323 63.5421
+S   59.4330 47.4483 63.6552
+S   59.3453 47.4989 63.6952
+S   59.2972 47.4956 63.8781
+S   59.2859 47.5458 64.1752
+S   59.2242 47.6864 64.4939
+S   59.2190 47.7729 64.8829
+S   59.2634 47.8468 65.0009
+S   59.3168 47.7762 64.9615
+S   59.4092 47.6696 64.8651
+S   59.4331 47.6111 64.8213
+S   59.3904 47.5997 64.8447
+S   59.3274 47.6373 64.8045
+S   59.3568 47.6939 64.8106
+S   59.2876 47.7132 64.8035
+S   59.1763 47.6850 64.8548
+S   59.2133 47.6305 64.8744
+S   59.2905 47.5611 65.0041
+S   59.3139 47.5295 65.0591
+S   59.2273 47.3871 65.1245
+S   59.2013 47.4247 65.1303
+S   59.2979 47.5067 65.1196
+S   59.4924 47.5651 65.1964
+S   59.5311 47.7062 65.3753
+S   59.4439 47.7704 65.5777
+S   59.3946 47.7512 65.7406
+S   59.3106 47.7506 65.8699
+S   59.1867 47.8335 65.9547
+S   59.1331 47.9550 66.0928
+S   59.0177 48.0059 66.3463
+S   58.9640 48.0350 66.6688
+S   58.8032 48.1285 66.8358
+S   58.5911 48.1870 66.8432
+S   58.5089 48.2228 66.7906
+S   58.3988 48.2606 66.7344
+S   58.2007 48.3197 66.6172
+S   57.9593 48.3542 66.6033
+S   57.7918 48.3930 66.5797
+S   57.6823 48.4365 66.5381
+S   57.5090 48.5068 66.5558
+S   57.3772 48.5076 66.5733
+S   57.1858 48.4528 66.5212
+S   57.0352 48.1919 66.5282
+S   56.8799 48.0719 66.4471
+S   56.7220 48.0660 66.2847
+S   56.6516 47.8619 66.1808
+S   56.6026 47.6958 66.0394
+S   56.5888 47.5131 65.9449
+S   56.4273 47.3501 65.9501
+S   56.2114 47.1554 65.9874
+S   56.0566 46.9665 66.0567
+S   55.8849 46.8238 66.1004
+S   55.8156 46.6965 66.1036
+S   55.7740 46.6210 66.0927
+S   55.7383 46.6665 65.9812
+S   55.7530 46.6638 65.9162
+S   55.7751 46.5725 65.8209
+S   55.8232 46.3875 65.7874
+S   55.8173 46.3130 65.7028
+S   55.7757 46.3306 65.5194
+S   55.7023 46.2964 65.2294
+S   55.6673 46.1485 64.9215
+S   55.5992 46.0169 64.6184
+S   55.5180 45.9416 64.2334
+S   55.6405 45.7974 63.9004
+S   55.8379 45.6685 63.6017
+S   55.8985 45.5991 63.4094
+S   55.8938 45.5872 63.3134
+S   55.9489 45.5754 63.3580
+S   56.1650 45.5365 63.3514
+S   56.3490 45.5769 63.2484
+S   56.5796 45.6852 63.0855
+S   56.8244 45.7269 62.9403
+S   57.0301 45.6983 62.7831
+S   57.0382 45.7014 62.7189
+S   56.9584 45.7395 62.5819
+S   56.9262 45.7483 62.4269
+S   56.9962 45.8331 62.2506
+S   56.9834 45.8951 62.1375
+S   56.9757 45.7902 62.0937
+S   57.0368 45.6964 62.0723
+S   57.1166 45.5516 62.0880
+S   57.1165 45.4398 62.1196
+S   57.1870 45.4999 62.0885
+S   57.2084 45.5898 62.0232
+S   57.1723 45.6935 61.9490
+S   57.1861 45.7753 61.9311
+S   57.2726 45.8127 62.0356
+S   57.3130 45.7533 62.0552
+S   57.3388 45.6549 62.0731
+S   57.4153 45.6544 62.0548
+S   57.5228 45.7686 62.0693
+S   57.5776 45.7072 62.1380
+S   57.6571 45.4667 62.2662
+S   57.7236 45.3328 62.4156
+S   57.7189 45.4110 62.5766
+S   57.6989 45.5178 62.7560
+S   57.7248 45.6734 62.9143
+S   57.6371 45.8650 63.1915
+S   57.4774 45.9349 63.5953
+S   57.3153 46.0405 63.9262
+S   57.1572 46.2649 64.1323
+S   57.0394 46.4452 64.3815
+S   56.9385 46.4557 64.6416
+S   56.8335 46.4427 64.8087
+S   56.8088 46.4262 64.8094
+S   56.8212 46.3939 64.6669
+S   56.7433 46.4508 64.4165
+S   56.7040 46.4246 64.1387
+S   56.7886 46.3603 63.9931
+S   56.8686 46.3812 63.8216
+S   56.8612 46.3892 63.7191
+S   56.8722 46.4721 63.6553
+S   56.8434 46.5510 63.6853
+S   56.6970 46.6843 63.7030
+S   56.5952 46.8487 63.7951
+S   56.5562 46.8695 63.9005
+S   56.6483 46.7995 63.9556
+S   56.6807 46.7713 64.0652
+S   56.7442 46.7301 64.2386
+S   56.8021 46.8113 64.5161
+S   56.8082 46.8967 64.8739
+S   56.8252 46.8715 65.2605
+S   56.7629 46.7915 65.6026
+S   56.6258 46.7236 65.9314
+S   56.5022 46.6760 66.3134
+S   56.3653 46.5612 66.7284
+S   56.2010 46.5203 67.1212
+S   56.0932 46.5628 67.4363
+S   56.1132 46.5029 67.7651

2b7a_ligand_native_411/MCpath31.xyz

@@ -0,0 +1,182 @@
+180
+180
+S   59.2850 46.8246 60.7475
+S   59.2641 46.8485 60.7446
+S   59.3228 46.9454 60.7695
+S   59.4890 47.0790 60.8600
+S   59.5692 47.2133 60.9343
+S   59.5882 47.2017 60.9055
+S   59.5213 47.1043 60.7977
+S   59.4710 46.9508 60.7849
+S   59.3859 46.8754 60.7001
+S   59.4472 46.7984 60.4995
+S   59.5176 46.6586 60.3676
+S   59.5101 46.5041 60.3092
+S   59.5641 46.4977 60.2312
+S   59.5801 46.4548 60.1509
+S   59.6119 46.4385 60.1788
+S   59.6175 46.5393 60.2972
+S   59.5678 46.6162 60.3941
+S   59.4867 46.7012 60.4660
+S   59.3998 46.7270 60.5339
+S   59.3556 46.7167 60.5853
+S   59.5313 46.7181 60.6142
+S   59.7066 46.7186 60.6216
+S   59.7418 46.7086 60.5614
+S   59.6561 46.6833 60.4163
+S   59.5195 46.5340 60.3410
+S   59.4913 46.4074 60.3859
+S   59.4108 46.5297 60.3418
+S   59.3799 46.6478 60.2621
+S   59.4428 46.7825 60.2252
+S   59.6371 46.7878 60.1856
+S   59.6860 46.6129 60.1919
+S   59.6993 46.5081 60.2691
+S   59.6519 46.5189 60.3004
+S   59.5315 46.5581 60.3708
+S   59.4495 46.6414 60.4953
+S   59.4274 46.6466 60.4467
+S   59.3730 46.6180 60.4413
+S   59.3031 46.6421 60.5053
+S   59.3264 46.6083 60.6171
+S   59.3453 46.5446 60.7542
+S   59.3399 46.4928 60.7919
+S   59.3607 46.4697 61.1093
+S   59.1951 46.6217 61.7748
+S   58.9693 46.9539 62.2376
+S   58.7454 47.2497 62.5507
+S   58.5081 47.4557 62.7732
+S   58.3826 47.4986 62.9358
+S   58.4553 47.4375 63.0201
+S   58.6364 47.5356 62.9256
+S   58.7318 47.5052 62.6866
+S   58.6948 47.3952 62.4605
+S   58.6475 47.3525 62.3175
+S   58.6921 47.2910 62.2921
+S   58.7618 47.2580 62.2312
+S   58.8034 47.3224 62.1637
+S   58.8958 47.4673 62.0629
+S   59.0495 47.5749 61.9360
+S   59.2563 47.7006 61.8922
+S   59.4749 47.7150 61.9607
+S   59.6736 47.6028 62.0559
+S   59.6915 47.5045 62.1365
+S   59.7218 47.4129 62.2638
+S   59.7021 47.2991 62.5690
+S   59.6240 47.4013 62.8424
+S   59.5319 47.5058 63.0848
+S   59.4476 47.5538 63.3743
+S   59.4276 47.5572 63.6229
+S   59.4670 47.6325 63.7676
+S   59.4357 47.6100 63.7875
+S   59.2965 47.5664 63.6123
+S   59.1802 47.5526 63.5340
+S   59.1842 47.5045 63.5684
+S   59.3040 47.5141 63.7849
+S   59.4359 47.5788 63.9652
+S   59.4611 47.6287 64.1860
+S   59.5900 47.6729 64.3992
+S   59.8925 47.7263 64.5523
+S   60.0891 47.8035 64.6007
+S   60.0487 47.7625 64.5438
+S   60.0218 47.5779 64.4045
+S   60.0925 47.4061 64.1877
+S   60.1363 47.3448 63.9417
+S   60.0762 47.3134 63.7400
+S   59.9494 47.3892 63.4981
+S   60.0684 47.4404 63.1935
+S   60.1867 47.3730 62.8277
+S   60.2959 47.4007 62.5002
+S   60.3819 47.4400 62.2934
+S   60.5131 47.6610 62.1794
+S   60.7797 47.8541 62.1778
+S   60.9752 47.8932 62.2190
+S   61.0443 47.8905 62.3090
+S   61.0952 47.7789 62.4425
+S   61.1005 47.6622 62.5330
+S   61.0941 47.5315 62.6090
+S   61.0907 47.4967 62.6429
+S   61.0119 47.5121 62.6932
+S   61.0134 47.5855 62.6517
+S   61.0173 47.5997 62.5730
+S   61.0761 47.6393 62.5482
+S   61.1896 47.6892 62.5139
+S   61.3077 47.6628 62.4962
+S   61.4015 47.6667 62.4584
+S   61.4906 47.6928 62.3705
+S   61.6572 47.6613 62.3675
+S   61.6418 47.5034 62.3345
+S   61.5620 47.4023 62.3206
+S   61.4827 47.4241 62.2153
+S   61.4797 47.4807 62.1105
+S   61.5138 47.5054 62.1021
+S   61.5809 47.6714 62.0260
+S   61.7284 47.7741 62.0511
+S   61.8060 47.7105 62.1549
+S   61.8836 47.5957 62.2931
+S   61.8977 47.6285 62.3386
+S   61.9201 47.6057 62.4021
+S   61.9284 47.5128 62.5312
+S   62.0246 47.4264 62.6939
+S   62.0605 47.3714 62.8820
+S   62.0254 47.4246 63.3007
+S   61.8922 47.5169 63.8109
+S   61.7627 47.6929 64.2001
+S   61.5643 47.7298 64.5658
+S   61.4756 47.5636 64.8705
+S   61.4507 47.5020 65.0266
+S   61.4048 47.5514 65.0485
+S   61.2942 47.6887 65.0284
+S   61.3360 47.8469 65.0229
+S   61.4558 47.9981 65.0804
+S   61.5413 48.0935 65.1871
+S   61.4523 48.0287 65.2750
+S   61.3591 47.9340 65.3710
+S   61.2819 47.8176 65.4437
+S   61.1858 47.9834 65.5980
+S   61.1571 48.1373 65.8453
+S   61.0988 48.1926 66.0327
+S   60.9536 48.2311 66.1739
+S   60.8299 48.2841 66.2507
+S   60.6128 48.4514 66.2810
+S   60.4877 48.5660 66.3775
+S   60.5344 48.6068 66.5615
+S   60.5309 48.5589 66.7615
+S   60.5043 48.5586 66.8994
+S   60.5758 48.6438 67.0161
+S   60.5428 48.7827 67.1073
+S   60.5688 48.8592 67.2763
+S   60.5892 48.7084 67.5202
+S   60.5585 48.6173 67.7368
+S   60.4756 48.6473 67.8845
+S   60.3216 48.7544 67.9976
+S   60.2448 48.8693 68.0492
+S   60.2257 49.0314 68.1913
+S   60.3579 49.0785 68.4988
+S   60.4748 49.1985 68.6480
+S   60.6319 49.2564 68.7209
+S   60.7864 49.1964 68.7573
+S   60.8502 49.0534 68.8388
+S   60.8521 49.0507 68.8193
+S   60.8728 48.9668 68.8066
+S   60.9109 48.9703 68.7895
+S   60.9286 48.9030 68.8614
+S   60.9732 48.8294 68.9578
+S   61.0473 48.7898 68.9696
+S   61.0581 48.7008 68.9073
+S   61.0316 48.5702 68.8126
+S   61.0787 48.6304 68.7738
+S   61.1213 48.5845 68.7878
+S   61.1674 48.5350 68.7935
+S   61.3366 48.6500 68.8433
+S   61.5662 48.7191 68.9698
+S   61.8003 48.7828 69.1322
+S   61.8481 48.7814 69.2536
+S   61.8560 48.7953 69.3282
+S   62.0102 48.9072 69.4348
+S   62.1211 48.9643 69.4772
+S   62.2084 48.9339 69.4813
+S   62.4533 48.9347 69.4799
+S   62.6686 48.9639 69.4913
+S   62.8982 48.9365 69.6149
+S   62.9146 49.0250 69.6237

2b7a_ligand_native_411/MCpath32.xyz

@@ -0,0 +1,451 @@
+449
+449
+S   59.1485 46.8263 60.8213
+S   59.3413 46.8846 60.8353
+S   59.3512 46.9657 60.7450
+S   59.2273 46.8612 60.6712
+S   59.1932 46.7868 60.6368
+S   59.1766 46.8147 60.5447
+S   59.2182 46.7606 60.4969
+S   59.2899 46.6495 60.4527
+S   59.2865 46.5349 60.3784
+S   59.2816 46.5020 60.3564
+S   59.1848 46.5540 60.3989
+S   59.1963 46.7288 60.5303
+S   59.3027 46.8788 60.5883
+S   59.3710 46.8677 60.5922
+S   59.4736 46.8313 60.4739
+S   59.5867 46.7574 60.4111
+S   59.5672 46.7226 60.3157
+S   59.4794 46.7592 60.2446
+S   59.4821 46.7415 60.3474
+S   59.4619 46.7923 60.4244
+S   59.4362 46.8611 60.4419
+S   59.4052 46.7697 60.4882
+S   59.3854 46.6631 60.6906
+S   59.3788 46.6634 60.7696
+S   59.4744 46.6043 60.7257
+S   59.4919 46.5501 60.5621
+S   59.5897 46.4931 60.4900
+S   59.6435 46.4509 60.5088
+S   59.7730 46.5128 60.5908
+S   59.8308 46.7120 60.6016
+S   59.9037 46.8556 60.4841
+S   60.1281 46.7044 60.3215
+S   60.3730 46.7551 60.0646
+S   60.5107 46.7671 59.9024
+S   60.6310 46.7869 59.7577
+S   60.5446 46.7104 59.6306
+S   60.5002 46.7292 59.5437
+S   60.3422 46.6789 59.6248
+S   60.0407 46.5321 59.4848
+S   60.0005 46.4409 59.2410
+S   60.2960 46.3121 59.0819
+S   60.3525 46.5338 58.9385
+S   60.2883 46.6788 58.9599
+S   60.5018 46.7350 59.0552
+S   60.6942 46.7168 59.1289
+S   60.7719 46.6757 59.1820
+S   60.7379 46.5971 59.2584
+S   60.5441 46.4998 59.3169
+S   60.2763 46.3676 59.2138
+S   60.1925 46.3242 59.2119
+S   60.2726 46.3743 59.2885
+S   60.3380 46.4260 59.2773
+S   60.4057 46.5443 59.1978
+S   60.5461 46.6721 59.2938
+S   60.5757 46.7394 59.4729
+S   60.5657 46.6717 59.4830
+S   60.5772 46.6162 59.3490
+S   60.5267 46.7022 59.3521
+S   60.4808 46.7008 59.3558
+S   60.4633 46.6597 59.3024
+S   60.4951 46.6200 59.2414
+S   60.4421 46.5601 59.2839
+S   60.4413 46.4665 59.3810
+S   60.4909 46.5698 59.4591
+S   60.5549 46.6013 59.5215
+S   60.4964 46.5433 59.5908
+S   60.2841 46.4458 59.5614
+S   60.1923 46.3935 59.5651
+S   60.2939 46.3386 59.6220
+S   60.3613 46.3567 59.5720
+S   60.3733 46.3809 59.5197
+S   60.3349 46.3854 59.5679
+S   60.3446 46.3651 59.6288
+S   60.5412 46.4272 59.6469
+S   60.7903 46.3989 59.7020
+S   60.9562 46.3941 59.6040
+S   61.2482 46.5957 59.5397
+S   61.6189 46.8304 59.5681
+S   61.9120 46.8736 59.5908
+S   61.8966 46.7654 59.4572
+S   61.7679 46.6367 59.3030
+S   61.8350 46.5611 59.1161
+S   61.8167 46.5485 58.8451
+S   61.5689 46.6325 58.4031
+S   61.6214 46.4960 57.9518
+S   61.7458 46.3954 57.6111
+S   61.5699 46.3839 57.6024
+S   61.4715 46.3601 57.7051
+S   61.2836 46.2907 57.7818
+S   61.1508 46.2238 57.8403
+S   61.3296 46.1768 57.8319
+S   61.4227 46.1407 57.7219
+S   61.4451 46.1488 57.6112
+S   61.5725 46.2510 57.5937
+S   61.6811 46.3487 57.4736
+S   61.7140 46.4051 57.2361
+S   61.7025 46.4593 57.0680
+S   61.8770 46.4679 57.1185
+S   62.1602 46.6207 57.1718
+S   62.4077 46.7212 57.2117
+S   62.4365 46.6868 57.1831
+S   62.3577 46.6461 57.1311
+S   62.3591 46.6823 57.0808
+S   62.4670 46.7161 57.0523
+S   62.4861 46.8265 56.9514
+S   62.5505 46.8317 56.9801
+S   62.7633 46.8752 56.8960
+S   62.8977 46.8363 56.7541
+S   62.9522 46.6822 56.7453
+S   63.0147 46.7471 56.7550
+S   63.1166 46.7589 56.7921
+S   62.9837 46.6182 56.7266
+S   62.8880 46.3969 56.6486
+S   62.7271 46.3724 56.6433
+S   62.5394 46.3584 56.6068
+S   62.3548 46.4172 56.5180
+S   62.3149 46.3799 56.5342
+S   62.2510 46.3600 56.4829
+S   62.1620 46.3847 56.4093
+S   62.3053 46.3691 56.3243
+S   62.4160 46.3752 56.2729
+S   62.5144 46.2880 56.2577
+S   62.5780 46.2496 56.2389
+S   62.5060 46.2480 56.2930
+S   62.4364 46.2075 56.2778
+S   62.3945 46.2501 56.2171
+S   62.3944 46.3898 56.2171
+S   62.3834 46.5016 56.1583
+S   62.4788 46.5105 56.1489
+S   62.6691 46.4452 56.0542
+S   62.7799 46.3366 55.8980
+S   62.7929 46.2320 55.6703
+S   62.9160 46.0208 55.2706
+S   63.2377 45.8782 54.9535
+S   63.5141 45.9062 54.8622
+S   63.5931 45.8385 54.9309
+S   63.5723 45.9594 55.0304
+S   63.4974 45.9311 55.1884
+S   63.4783 45.7975 55.3805
+S   63.3751 45.8243 55.5269
+S   63.4017 45.8041 55.6461
+S   63.3412 45.7215 55.6413
+S   63.2589 45.5829 55.5316
+S   63.1660 45.5346 55.4683
+S   63.1943 45.5468 55.3764
+S   63.2814 45.4541 55.3219
+S   63.3613 45.4651 55.2747
+S   63.4953 45.5903 55.2118
+S   63.5752 45.6733 55.1679
+S   63.6205 45.6747 55.2819
+S   63.6603 45.7289 55.3980
+S   63.6791 45.7162 55.4847
+S   63.5641 45.6238 55.4272
+S   63.4297 45.5613 55.3871
+S   63.2621 45.6205 55.4446
+S   63.1735 45.6384 55.5195
+S   63.1755 45.5383 55.5896
+S   63.2638 45.5143 55.5691
+S   63.2905 45.4725 55.4792
+S   63.2760 45.4081 55.3946
+S   63.3538 45.3743 55.4443
+S   63.4878 45.5245 55.4378
+S   63.5533 45.6028 55.4350
+S   63.5204 45.5384 55.3734
+S   63.4217 45.4944 55.3550
+S   63.3319 45.3817 55.4599
+S   63.2752 45.3130 55.5004
+S   63.3525 45.2612 55.5043
+S   63.3514 45.2877 55.5887
+S   63.2036 45.3594 55.5180
+S   63.2030 45.3129 55.4990
+S   63.3196 45.3223 55.5228
+S   63.4321 45.4432 55.5875
+S   63.4881 45.5006 55.5980
+S   63.4308 45.5062 55.5375
+S   63.4729 45.5992 55.5160
+S   63.5258 45.6131 55.4634
+S   63.6633 45.4694 55.5434
+S   63.6692 45.5098 55.5594
+S   63.6383 45.4579 55.5352
+S   63.5587 45.3825 55.5413
+S   63.5000 45.2832 55.5319
+S   63.5184 45.3273 55.4842
+S   63.5312 45.3978 55.4992
+S   63.5655 45.6049 55.5658
+S   63.5344 45.7366 55.5979
+S   63.5374 45.6685 55.5644
+S   63.5108 45.5892 55.5222
+S   63.3887 45.5519 55.5088
+S   63.2311 45.4325 55.4535
+S   63.2652 45.4431 55.4942
+S   63.3613 45.3149 55.5741
+S   63.4368 45.1718 55.5446
+S   63.4128 45.1385 55.5421
+S   63.5148 45.2134 55.6130
+S   63.6467 45.2263 55.6280
+S   63.7349 45.2011 55.5765
+S   63.6880 45.3529 55.4977
+S   63.7436 45.4557 55.4521
+S   63.7838 45.5699 55.3704
+S   63.8148 45.5935 55.2472
+S   63.7341 45.7159 55.1625
+S   63.6802 45.7585 55.1574
+S   63.7154 45.6819 55.2566
+S   63.6564 45.7203 55.3241
+S   63.5638 45.7042 55.4675
+S   63.5320 45.5354 55.4970
+S   63.5316 45.3886 55.4464
+S   63.3608 45.2374 55.3643
+S   63.1763 45.1475 55.3899
+S   62.9401 44.8790 55.3744
+S   62.5612 44.3306 55.4410
+S   62.0568 43.9481 55.4660
+S   61.7267 44.1182 55.6553
+S   61.3463 44.3094 55.8384
+S   60.9950 44.4293 55.9135
+S   60.7485 44.5212 56.1158
+S   60.5698 44.7490 56.2486
+S   60.5633 45.0029 56.4144
+S   60.5949 45.2299 56.6379
+S   60.5151 45.4443 56.8469
+S   60.3472 45.4651 57.1261
+S   60.1236 45.4210 57.3579
+S   59.9807 45.3714 57.5418
+S   60.1216 45.3344 57.6814
+S   60.1986 45.3913 57.6263
+S   60.1223 45.4520 57.5107
+S   60.0192 45.3596 57.4096
+S   59.9005 45.2894 57.3094
+S   59.8585 45.0596 57.2256
+S   59.7482 44.9848 57.1621
+S   59.4938 45.0211 57.2525
+S   59.2119 45.0991 57.3578
+S   58.9584 45.2745 57.4624
+S   58.7200 45.3112 57.5307
+S   58.5483 45.3725 57.6878
+S   58.4113 45.4112 57.8323
+S   58.3218 45.3213 58.0202
+S   58.1161 45.1877 58.0355
+S   57.8697 45.0468 58.1738
+S   57.7798 45.0133 58.3968
+S   57.7818 44.9821 58.5774
+S   57.7440 44.9612 58.8104
+S   57.6645 45.0025 58.9591
+S   57.7042 45.1356 58.9943
+S   57.6415 45.0677 59.0759
+S   57.5167 45.0010 59.1874
+S   57.4463 45.0677 59.2931
+S   57.4449 45.1403 59.5079
+S   57.3286 45.2384 59.7467
+S   57.2403 45.1301 59.8472
+S   57.1350 44.8987 59.9446
+S   57.0692 44.7924 60.0815
+S   57.1067 44.8614 60.3247
+S   57.0935 44.8129 60.5259
+S   57.0857 44.7056 60.6229
+S   57.1580 44.6293 60.6726
+S   57.1685 44.7416 60.7960
+S   57.0747 44.9830 60.8823
+S   57.0298 45.1551 61.0522
+S   57.0191 45.3052 61.2443
+S   56.9379 45.5780 61.3692
+S   56.8985 45.7369 61.6141
+S   56.6115 45.8559 61.7912
+S   56.2720 45.8713 61.8465
+S   56.0482 45.8332 61.9529
+S   55.9860 45.7304 62.0398
+S   55.9380 45.6146 62.1229
+S   55.9312 45.6256 62.1486
+S   55.8769 45.6446 62.1755
+S   55.8828 45.5945 62.1545
+S   55.8447 45.3725 61.9679
+S   55.7497 45.1959 61.9370
+S   55.6038 45.0113 62.0758
+S   55.3515 44.8229 62.3121
+S   55.1374 44.6880 62.6305
+S   54.9656 44.7381 62.9441
+S   54.9202 44.9193 63.2607
+S   54.8711 45.1442 63.5510
+S   54.8274 45.2910 63.8760
+S   54.9726 45.4576 64.2403
+S   55.0584 45.6279 64.5294
+S   55.1422 45.7310 64.7754
+S   55.1966 45.7606 64.9018
+S   55.2172 45.8163 65.0270
+S   55.2687 45.7708 65.1349
+S   55.3013 45.7175 65.2810
+S   55.3118 45.7077 65.3364
+S   55.3924 45.6545 65.3651
+S   55.4051 45.7191 65.3070
+S   55.4437 45.8097 65.3305
+S   55.5572 45.8182 65.4454
+S   55.6450 45.8216 65.5602
+S   55.8569 45.8256 65.6925
+S   55.9880 45.9121 65.7442
+S   56.1006 45.8934 65.6968
+S   56.1271 45.8527 65.6066
+S   56.2163 45.7512 65.4432
+S   56.3055 45.6432 65.3220
+S   56.3769 45.5976 65.1718
+S   56.3982 45.5876 65.0349
+S   56.4088 45.6218 64.8412
+S   56.4517 45.6838 64.7508
+S   56.5435 45.7674 64.6256
+S   56.5665 45.7699 64.4903
+S   56.5679 45.6530 64.3191
+S   56.6020 45.6001 64.1650
+S   56.6898 45.6412 63.9773
+S   56.7799 45.6656 63.8076
+S   56.8590 45.6796 63.5605
+S   56.9783 45.7395 63.3100
+S   57.1287 45.7959 63.1527
+S   57.2122 45.9321 63.1406
+S   57.2455 46.1717 63.1557
+S   57.1308 46.4478 63.2110
+S   57.1481 46.6379 63.3244
+S   57.1917 46.7042 63.3634
+S   57.1463 46.7318 63.5023
+S   57.2266 46.7706 63.4947
+S   57.2730 46.7469 63.4660
+S   57.3629 46.8539 63.4474
+S   57.4452 46.7786 63.4280
+S   57.5615 46.7921 63.4419
+S   57.6537 46.7972 63.5149
+S   57.6766 46.6947 63.4702
+S   57.6556 46.7035 63.4499
+S   57.5962 46.7505 63.3871
+S   57.6351 46.7220 63.2775
+S   57.6782 46.7388 63.2394
+S   57.6628 46.8439 63.3214
+S   57.6574 46.8718 63.3121
+S   57.6403 46.7032 63.3399
+S   57.6088 46.5959 63.3052
+S   57.6426 46.5514 63.2986
+S   57.6843 46.5997 63.3613
+S   57.6639 46.6320 63.4631
+S   57.7352 46.5786 63.5372
+S   57.7352 46.5490 63.5067
+S   57.6689 46.5125 63.5568
+S   57.5385 46.4840 63.6059
+S   57.3883 46.5543 63.6686
+S   57.3012 46.5622 63.7191
+S   57.3477 46.4922 63.7534
+S   57.3157 46.4056 64.0306
+S   57.1703 46.4269 64.3732
+S   57.0692 46.5342 64.8383
+S   57.0074 46.8271 65.1930
+S   57.0098 47.0733 65.5063
+S   56.9749 47.0512 65.8888
+S   56.7503 47.0944 66.1155
+S   56.5178 47.1003 66.0954
+S   56.4625 46.9852 66.0627
+S   56.4689 46.9441 66.1418
+S   56.6505 46.8250 66.2031
+S   56.7519 46.7520 66.3163
+S   56.7002 46.6972 66.2559
+S   56.7136 46.7138 66.3078
+S   56.7138 46.6913 66.5904
+S   56.6166 46.6814 66.9079
+S   56.4806 46.6869 66.9879
+S   56.3709 46.7175 66.8817
+S   56.3700 46.8373 66.7704
+S   56.3891 46.9987 66.6835
+S   56.3640 47.0109 66.6439
+S   56.3304 46.9101 66.7112
+S   56.2808 46.8369 66.8065
+S   56.2733 46.8125 66.8709
+S   56.3051 46.7591 66.9444
+S   56.4567 46.5839 67.0292
+S   56.5545 46.4873 67.0815
+S   56.6125 46.5859 67.1191
+S   56.5942 46.6031 67.2041
+S   56.5993 46.6195 67.2304
+S   56.7370 46.5115 67.3057
+S   56.7842 46.5840 67.3832
+S   56.9080 46.7254 67.4498
+S   57.0019 46.7799 67.4733
+S   57.1414 46.8256 67.6102
+S   57.3006 46.8476 67.6646
+S   57.4712 46.9110 67.5965
+S   57.6579 46.9504 67.4119
+S   57.9057 46.9545 67.2561
+S   58.1639 47.1385 67.0598
+S   58.3998 47.4229 66.9428
+S   58.5479 47.5819 66.9994
+S   58.6338 47.7849 67.1185
+S   58.9141 47.9486 67.1238
+S   59.0327 48.0713 67.1634
+S   58.9887 48.1827 67.3055
+S   58.8878 48.3245 67.4127
+S   58.8943 48.5856 67.4733
+S   58.9226 48.6629 67.5253
+S   58.9297 48.6959 67.5200
+S   58.9669 48.6205 67.6376
+S   58.9856 48.5875 67.6499
+S   59.0005 48.6857 67.6055
+S   59.0443 48.7461 67.5784
+S   59.0844 48.8111 67.4880
+S   59.0887 48.8333 67.4092
+S   59.0919 48.8831 67.3354
+S   59.1291 48.9026 67.3327
+S   59.1545 48.7935 67.2975
+S   59.1484 48.8218 67.2971
+S   59.2929 48.7962 67.2740
+S   59.3348 48.7408 67.2734
+S   59.4204 48.6309 67.3317
+S   59.5284 48.5452 67.4873
+S   59.6638 48.6549 67.5011
+S   59.6994 48.7503 67.5509
+S   59.6915 48.7554 67.6906
+S   59.6818 48.8061 68.0110
+S   59.5874 48.8934 68.5107
+S   59.4716 48.8618 69.0245
+S   59.3013 48.9965 69.3930
+S   59.1446 49.0879 69.5166
+S   59.0620 49.2377 69.4577
+S   59.0020 49.3893 69.2923
+S   59.0803 49.6558 69.0932
+S   59.1276 49.8134 69.0587
+S   59.1839 49.8722 69.1252
+S   59.3139 49.7353 69.1971
+S   59.3966 49.6125 69.3602
+S   59.3634 49.5522 69.5116
+S   59.2743 49.6328 69.5767
+S   59.1519 49.8789 69.5716
+S   59.2027 50.0563 69.6179
+S   59.3277 50.1823 69.5883
+S   59.4477 50.1673 69.4704
+S   59.5649 50.1618 69.3005
+S   59.6382 50.1443 69.1545
+S   59.6956 50.2187 69.0638
+S   59.7597 50.3325 68.8780
+S   59.8484 50.4348 68.7089
+S   59.9604 50.4085 68.7169
+S   60.1372 50.2354 68.7921
+S   60.2681 50.1664 68.8038
+S   60.3587 50.0610 68.9004
+S   60.4645 49.8453 68.9656
+S   60.6232 49.7264 69.0471
+S   60.8218 49.5119 69.2168
+S   60.9379 49.2892 69.4153
+S   60.8483 49.1742 69.4784
+S   60.6881 49.1927 69.5669
+S   60.6663 49.3339 69.7490
+S   60.6654 49.3628 69.9335
+S   60.6909 49.2764 69.9904
+S   60.7910 49.1894 70.0346
+S   60.8463 49.1811 70.1181
+S   60.8900 49.2277 70.1893

2b7a_ligand_native_411/MCpath33.xyz

@@ -0,0 +1,104 @@
+102
+102
+S   59.1855 46.9124 60.6707
+S   59.2438 46.9839 60.6208
+S   59.2309 47.0230 60.5508
+S   59.2717 46.8528 60.4723
+S   59.3760 46.8255 60.3534
+S   59.4143 46.9595 60.3213
+S   59.3897 47.0512 60.4420
+S   59.3507 47.1579 60.6583
+S   59.3291 47.3690 60.7943
+S   59.3359 47.4037 60.9610
+S   59.2849 47.3979 61.0067
+S   59.2917 47.3448 61.0443
+S   59.2955 47.3476 61.0788
+S   59.3440 47.3809 61.0923
+S   59.3607 47.3513 61.1613
+S   59.3477 47.3127 61.2849
+S   59.3482 47.3027 61.4727
+S   59.3840 47.4360 61.6022
+S   59.3868 47.6082 61.6850
+S   59.3758 47.6577 61.8619
+S   59.3506 47.6401 62.1127
+S   59.4958 47.6685 62.2694
+S   59.6013 47.6365 62.2758
+S   59.5303 47.5868 62.2021
+S   59.4341 47.4928 62.2154
+S   59.4708 47.3340 62.2991
+S   59.3673 47.2827 62.3865
+S   59.2631 47.4041 62.4819
+S   59.2283 47.5335 62.5745
+S   59.2825 47.6270 62.7370
+S   59.3172 47.7261 62.9656
+S   59.2035 47.9048 63.1392
+S   59.0451 48.0830 63.2328
+S   59.0620 48.1821 63.3526
+S   59.1504 48.3074 63.4017
+S   59.2353 48.3733 63.4623
+S   59.3069 48.4803 63.5075
+S   59.3238 48.5070 63.5191
+S   59.4077 48.4500 63.5410
+S   59.4381 48.3777 63.6403
+S   59.4012 48.2952 63.7953
+S   59.3818 48.1677 63.8679
+S   59.3638 48.1536 63.8574
+S   59.2991 48.0115 63.6596
+S   59.1953 47.7918 63.3685
+S   59.2702 47.5128 63.2180
+S   59.3569 47.3758 63.2116
+S   59.2946 47.4498 63.2178
+S   59.2877 47.4508 63.2317
+S   59.3349 47.4202 63.1925
+S   59.3897 47.3137 63.2810
+S   59.3463 47.2448 63.4572
+S   59.3834 47.2151 63.6198
+S   59.2923 47.2016 63.7415
+S   59.3108 47.2689 63.9323
+S   59.2544 47.4181 64.1789
+S   59.1968 47.4593 64.3786
+S   59.2229 47.4655 64.6021
+S   59.2585 47.5874 64.7888
+S   59.1466 47.6327 64.9435
+S   58.8637 47.6966 64.9539
+S   58.5381 47.7298 64.8620
+S   58.2073 47.6897 64.7096
+S   57.8898 47.6337 64.6268
+S   57.6555 47.4874 64.6844
+S   57.3801 47.4246 64.7166
+S   57.1388 47.4627 64.7868
+S   56.9863 47.4766 64.9256
+S   56.8085 47.3975 65.1193
+S   56.7539 47.3716 65.2308
+S   56.6364 47.4845 65.3058
+S   56.5260 47.5389 65.4642
+S   56.3902 47.5886 65.6682
+S   56.1494 47.5027 65.8914
+S   56.0219 47.3353 66.1523
+S   56.0197 47.2269 66.4130
+S   56.1148 47.2777 66.5856
+S   56.3772 47.3684 66.7433
+S   56.5842 47.4042 66.9278
+S   56.6128 47.3394 67.0082
+S   56.6774 47.3445 66.9486
+S   56.7753 47.2192 66.9740
+S   56.8498 47.2634 66.9254
+S   56.9787 47.3838 66.8281
+S   56.9403 47.4330 66.7857
+S   56.9609 47.4506 66.7821
+S   57.1821 47.5734 66.7674
+S   57.4324 47.7082 66.8091
+S   57.6280 47.8274 66.9350
+S   57.7446 47.9196 66.9782
+S   57.9317 47.9466 67.0117
+S   58.0433 48.0267 66.9768
+S   58.1154 48.1419 66.9476
+S   58.2332 48.2931 67.0113
+S   58.2645 48.3309 67.0246
+S   58.2612 48.2920 67.0195
+S   58.1674 48.3558 67.1402
+S   58.0316 48.3859 67.2857
+S   57.8709 48.4367 67.3230
+S   57.7337 48.3640 67.3440
+S   57.6267 48.4315 67.4438
+S   57.4821 48.6158 67.6620

2b7a_ligand_native_411/MCpath34.xyz

@@ -0,0 +1,95 @@
+93
+93
+S   59.3917 46.8316 60.8015
+S   59.3104 46.7981 60.8066
+S   59.1505 46.9481 60.9061
+S   59.1942 46.9199 61.0659
+S   59.1763 46.8364 61.0887
+S   59.1514 46.7486 61.0522
+S   59.1763 46.7795 60.9441
+S   59.2414 46.7533 60.8816
+S   59.3272 46.7449 60.8531
+S   59.4241 46.7491 60.8582
+S   59.5223 46.7880 60.8764
+S   59.4411 46.8225 60.9408
+S   59.3210 46.8104 60.9830
+S   59.3102 46.8691 60.9612
+S   59.2494 46.8677 61.0865
+S   59.2016 46.9393 61.1989
+S   59.3665 47.0072 61.4027
+S   59.4822 47.0319 61.5809
+S   59.3606 47.0822 61.6722
+S   59.2257 47.2591 61.7849
+S   59.2525 47.3400 61.9993
+S   59.2946 47.3978 62.2221
+S   59.2270 47.4301 62.4386
+S   59.0968 47.4176 62.5902
+S   59.1723 47.5376 62.7237
+S   59.2727 47.7105 62.8692
+S   59.2627 47.6259 63.0013
+S   59.2405 47.5684 63.0065
+S   59.1222 47.4335 62.9843
+S   59.0355 47.3825 62.9245
+S   59.1201 47.3645 62.9436
+S   59.2195 47.3467 62.9629
+S   59.1879 47.3182 62.9213
+S   59.2626 47.2878 62.9265
+S   59.2847 47.4323 62.9561
+S   59.2006 47.5592 62.9829
+S   59.1215 47.5234 63.0242
+S   59.1114 47.5365 63.1856
+S   59.2403 47.5580 63.2772
+S   59.3057 47.5415 63.3713
+S   59.3132 47.5021 63.4891
+S   59.3663 47.5063 63.6544
+S   59.4736 47.7397 63.8254
+S   59.5209 47.8505 63.9670
+S   59.4802 47.7846 64.0808
+S   59.4965 47.7003 64.0901
+S   59.5354 47.7085 64.0070
+S   59.4073 47.5645 63.9514
+S   59.1948 47.4789 63.8034
+S   59.0660 47.5403 63.8080
+S   59.0006 47.6116 63.9471
+S   58.9923 47.6597 64.2599
+S   58.9708 47.8092 64.5595
+S   59.0446 47.8683 64.8459
+S   59.0727 47.9677 64.9628
+S   59.0874 47.9752 65.0878
+S   59.1613 47.9878 65.1304
+S   59.2953 47.9353 65.1261
+S   59.4246 47.7711 65.1055
+S   59.5527 47.7375 65.0585
+S   59.6202 47.6683 65.0089
+S   59.6313 47.6147 64.9631
+S   59.6420 47.6360 64.8775
+S   59.5006 47.5824 64.8014
+S   59.3286 47.4890 64.8277
+S   59.1721 47.4521 64.9387
+S   59.0232 47.3896 65.1117
+S   59.0698 47.4392 65.3206
+S   59.1866 47.4563 65.7081
+S   59.2252 47.4977 65.8793
+S   59.2734 47.5475 65.9819
+S   59.3015 47.5338 65.9740
+S   59.3035 47.6598 65.9473
+S   59.3007 47.7414 66.1136
+S   59.2673 47.7632 66.3396
+S   59.3310 47.9192 66.5085
+S   59.3747 47.9967 66.7866
+S   59.2977 48.1818 66.9587
+S   59.1693 48.3545 67.1274
+S   58.9938 48.4296 67.3571
+S   58.8669 48.4891 67.5726
+S   58.7740 48.5575 67.8147
+S   58.7644 48.4154 67.9842
+S   58.6092 48.3801 68.0610
+S   58.4025 48.2873 68.1643
+S   58.2542 48.2587 68.2761
+S   58.1372 48.1850 68.3043
+S   58.1134 48.2095 68.3057
+S   58.1561 48.2151 68.2735
+S   58.1974 48.2570 68.2940
+S   58.1492 48.4242 68.3878
+S   58.1239 48.4337 68.4996
+S   58.0978 48.4694 68.6656

2b7a_ligand_native_411/MCpath35.xyz

@@ -0,0 +1,135 @@
+133
+133
+S   59.3792 46.8399 60.5704
+S   59.3808 46.8422 60.6687
+S   59.3638 46.9765 60.7379
+S   59.3671 47.1138 60.7812
+S   59.3240 47.0900 60.7976
+S   59.3338 47.0324 60.9148
+S   59.3351 47.0140 61.0184
+S   59.2664 46.9163 61.0018
+S   59.2188 46.8280 61.0115
+S   59.1036 46.7519 61.0196
+S   59.0720 46.6561 61.1006
+S   59.0291 46.6432 61.2081
+S   59.0096 46.6170 61.3213
+S   59.0934 46.6663 61.4660
+S   59.0557 46.7834 61.5143
+S   59.0819 46.9090 61.5074
+S   59.0166 46.9440 61.4427
+S   58.9929 46.7793 61.3248
+S   59.1883 46.6401 61.1507
+S   59.4514 46.5620 61.0476
+S   59.6236 46.5611 60.9871
+S   59.6984 46.5060 61.0405
+S   59.5254 46.4623 61.0553
+S   59.3819 46.5177 61.0779
+S   59.3404 46.5354 61.2132
+S   59.2991 46.5211 61.3634
+S   59.2581 46.4571 61.5205
+S   59.1653 46.5550 61.7202
+S   59.1881 46.7089 62.0801
+S   59.2474 46.7533 62.5761
+S   59.2112 46.9020 62.9644
+S   59.0341 47.1024 63.0749
+S   59.0657 47.2355 63.1263
+S   59.2167 47.4197 63.1769
+S   59.2352 47.5172 63.1755
+S   59.1687 47.5235 63.2542
+S   59.2039 47.5573 63.1774
+S   59.2530 47.5845 63.0587
+S   59.3343 47.6288 62.8914
+S   59.4311 47.5724 62.8205
+S   59.3529 47.5438 62.9248
+S   59.3281 47.5747 62.9672
+S   59.3099 47.5496 63.0811
+S   59.2435 47.5104 63.2349
+S   59.1296 47.5179 63.3737
+S   59.1119 47.5114 63.5210
+S   59.1691 47.5072 63.5457
+S   59.1115 47.5572 63.5319
+S   58.9952 47.6746 63.5528
+S   59.0478 47.5969 63.7082
+S   59.1480 47.4635 63.7243
+S   59.1763 47.3470 63.8052
+S   59.0886 47.2872 63.9953
+S   59.0224 47.3173 64.1257
+S   59.0200 47.3660 64.2730
+S   59.1570 47.5170 64.4460
+S   59.2775 47.6947 64.7267
+S   59.1515 47.8186 64.8301
+S   58.8895 47.7450 64.8190
+S   58.6838 47.6742 64.7212
+S   58.5146 47.7156 64.6567
+S   58.3832 47.7174 64.6984
+S   58.2523 47.7002 64.8552
+S   58.1408 47.6491 64.9557
+S   57.9734 47.5709 65.1312
+S   57.8136 47.5781 65.4004
+S   57.6024 47.6491 65.6437
+S   57.4165 47.6183 65.8236
+S   57.3405 47.5286 66.0276
+S   57.2639 47.6453 66.2197
+S   57.1950 47.6070 66.2982
+S   57.1940 47.5510 66.3639
+S   57.1782 47.5927 66.4368
+S   57.2149 47.7224 66.5884
+S   57.2313 47.7392 66.8182
+S   57.2428 47.6337 66.9911
+S   57.1718 47.6598 67.0829
+S   57.2152 47.6235 67.1340
+S   57.3823 47.5292 67.1812
+S   57.5864 47.5064 67.2064
+S   57.7551 47.5025 67.2429
+S   57.8987 47.4287 67.2455
+S   58.0025 47.2865 67.3078
+S   58.1895 47.2370 67.3959
+S   58.3725 47.2728 67.3977
+S   58.5136 47.4712 67.3576
+S   58.6910 47.6967 67.3062
+S   58.9436 47.8893 67.3474
+S   59.0843 48.0344 67.2722
+S   59.2378 48.1999 67.1857
+S   59.2568 48.4220 67.1925
+S   59.2861 48.5567 67.3476
+S   59.3783 48.6542 67.5215
+S   59.5820 48.8898 67.6038
+S   59.7633 48.9759 67.4890
+S   59.9195 48.9590 67.2873
+S   60.1282 48.9805 67.1534
+S   60.3405 48.9838 67.0782
+S   60.4557 49.0741 66.9859
+S   60.5280 49.1580 66.9143
+S   60.6160 49.1971 67.0295
+S   60.6918 49.4184 67.1518
+S   60.8404 49.4681 67.2434
+S   60.8770 49.5192 67.2542
+S   60.8176 49.5222 67.2982
+S   60.8447 49.5590 67.3698
+S   60.9460 49.5311 67.5243
+S   60.9782 49.5205 67.6854
+S   61.0386 49.4649 67.8449
+S   61.0158 49.5151 67.9628
+S   61.0264 49.4408 68.0662
+S   61.0829 49.4938 68.1668
+S   61.2397 49.5094 68.2468
+S   61.4071 49.4970 68.2603
+S   61.5492 49.6241 68.3214
+S   61.7431 49.7447 68.4874
+S   61.8651 49.7704 68.6560
+S   61.9392 49.7754 68.8227
+S   61.9285 49.7392 68.9683
+S   61.9513 49.6667 68.9504
+S   61.9091 49.5699 68.8964
+S   61.7622 49.5162 68.8970
+S   61.5616 49.5332 68.9602
+S   61.5065 49.5874 69.1412
+S   61.5144 49.5370 69.2617
+S   61.3840 49.5352 69.4154
+S   61.2647 49.7051 69.5840
+S   61.1901 49.7454 69.6994
+S   61.1300 49.7726 69.6187
+S   61.2092 49.7523 69.5021
+S   61.1843 49.5739 69.4720
+S   61.1911 49.4245 69.5271
+S   61.2136 49.5525 69.6518

2b7a_ligand_native_411/MCpath36.xyz

@@ -0,0 +1,200 @@
+198
+198
+S   59.4131 46.8805 60.8523
+S   59.2990 46.9463 60.8818
+S   59.2291 47.0555 60.9795
+S   59.1353 47.1183 61.0440
+S   59.1227 47.1479 61.0090
+S   59.1674 47.1299 60.9713
+S   59.2872 47.1322 60.8885
+S   59.3866 47.0952 60.8825
+S   59.4526 47.0573 60.8579
+S   59.5804 46.8871 60.8558
+S   59.5636 46.8445 60.7889
+S   59.4917 46.8715 60.6077
+S   59.4511 46.6441 60.4805
+S   59.4855 46.5482 60.4110
+S   59.5936 46.6567 60.2394
+S   59.6363 46.6083 60.1694
+S   59.5084 46.5021 60.1410
+S   59.4596 46.4420 60.1238
+S   59.4826 46.3649 60.1140
+S   59.3728 46.4348 60.1348
+S   59.3090 46.5544 60.3569
+S   59.2256 46.6818 60.5170
+S   59.2079 46.7947 60.5980
+S   59.2858 46.7582 60.6174
+S   59.4108 46.6877 60.5691
+S   59.5635 46.6538 60.4542
+S   59.6504 46.6808 60.2456
+S   59.6990 46.6501 60.1913
+S   59.6315 46.5506 60.1165
+S   59.4837 46.5114 60.1208
+S   59.3615 46.5413 60.2619
+S   59.2827 46.6177 60.4493
+S   59.2869 46.7005 60.5844
+S   59.4033 46.8072 60.5881
+S   59.4705 46.8210 60.5525
+S   59.5030 46.7597 60.5886
+S   59.6715 46.8152 60.6479
+S   59.6610 46.8575 60.6499
+S   59.6633 46.6381 60.6478
+S   59.6826 46.5376 60.6211
+S   59.7133 46.5540 60.6105
+S   59.6505 46.4309 60.5755
+S   59.5531 46.3222 60.5132
+S   59.4197 46.2637 60.4716
+S   59.4118 46.3024 60.4219
+S   59.5052 46.4037 60.3957
+S   59.5432 46.3803 60.3994
+S   59.5448 46.4360 60.2886
+S   59.6313 46.3732 60.0666
+S   59.9017 46.2788 60.1560
+S   60.2589 46.3489 60.3624
+S   60.7001 46.4795 60.4366
+S   61.1229 46.6443 60.4550
+S   61.0921 46.8041 60.4194
+S   61.0364 46.9729 60.4396
+S   60.9801 47.0720 60.4439
+S   60.7781 47.1226 60.4129
+S   60.7864 47.4061 60.3832
+S   60.8357 47.7680 60.3813
+S   60.9767 47.9410 60.4026
+S   60.9123 47.8416 60.4564
+S   60.7903 47.8187 60.4612
+S   60.8334 47.8514 60.5479
+S   60.8895 47.8510 60.6611
+S   60.7995 47.7728 60.6602
+S   60.7368 47.8472 60.5548
+S   60.7623 47.9544 60.5064
+S   60.8253 48.0442 60.5465
+S   60.7908 48.1604 60.6053
+S   60.6056 48.2278 60.5961
+S   60.5001 48.2345 60.5139
+S   60.2940 48.1363 60.4773
+S   60.1489 48.1382 60.4842
+S   60.0264 48.1214 60.4616
+S   59.9062 48.1915 60.4132
+S   59.9443 48.2089 60.3794
+S   59.9913 48.1833 60.3597
+S   60.0619 48.2169 60.3413
+S   60.0825 48.0951 60.4610
+S   60.0369 48.1924 60.6245
+S   60.0020 48.2656 60.7733
+S   59.9980 48.2055 60.8938
+S   59.9966 48.1052 61.3130
+S   59.8848 48.0755 61.8759
+S   59.7881 48.0683 62.2773
+S   59.6148 48.0440 62.5748
+S   59.4253 48.0877 62.8032
+S   59.3688 47.9802 62.9855
+S   59.2129 47.7296 63.0853
+S   59.0552 47.6723 63.0407
+S   59.0752 47.6222 63.0165
+S   59.2727 47.5428 62.9361
+S   59.5007 47.3540 62.9318
+S   59.4564 47.2579 62.8819
+S   59.3755 47.1413 62.8485
+S   59.3526 47.1854 62.8211
+S   59.3236 47.2450 62.8715
+S   59.3759 47.3666 62.9198
+S   59.4055 47.3814 62.9288
+S   59.4503 47.3529 62.9687
+S   59.4021 47.2669 63.1139
+S   59.3811 47.2969 63.3433
+S   59.3594 47.3877 63.6616
+S   59.2010 47.3633 63.9643
+S   58.9976 47.4238 64.1047
+S   58.9324 47.5387 64.2092
+S   58.9700 47.5743 64.2149
+S   59.1090 47.4910 64.1125
+S   59.1692 47.4256 63.9418
+S   59.1457 47.3247 63.8418
+S   59.2670 47.2798 63.7214
+S   59.4773 47.1908 63.6899
+S   59.6823 47.2691 63.6618
+S   59.8037 47.5162 63.6854
+S   59.8035 47.6048 63.7513
+S   59.7218 47.5670 63.9121
+S   59.5948 47.4884 64.1423
+S   59.5164 47.5409 64.4066
+S   59.5462 47.6545 64.5947
+S   59.5332 47.8016 64.7106
+S   59.4890 47.9093 64.8438
+S   59.3645 47.9055 64.9214
+S   59.3177 47.8770 65.0829
+S   59.2540 47.9694 65.1590
+S   59.2647 48.1059 65.2858
+S   59.2938 48.2858 65.3343
+S   59.3898 48.3256 65.4328
+S   59.5040 48.3792 65.6279
+S   59.5722 48.4997 65.8770
+S   59.5741 48.6695 66.1697
+S   59.5805 48.7547 66.5769
+S   59.4637 48.7627 66.9071
+S   59.3148 48.7802 67.0251
+S   59.1977 48.8870 67.0992
+S   59.1639 48.8383 67.0485
+S   59.1664 48.8089 66.9105
+S   59.2914 48.8349 66.8056
+S   59.4520 48.9487 66.7848
+S   59.5867 49.0742 66.9738
+S   59.7802 49.2000 67.2059
+S   59.9115 49.3579 67.4885
+S   60.0762 49.5027 67.9034
+S   60.1887 49.7553 68.1033
+S   60.3478 49.7475 68.0626
+S   60.5093 49.8126 67.9275
+S   60.6011 49.7081 67.9047
+S   60.6432 49.6194 68.0067
+S   60.7028 49.7558 68.1981
+S   60.7307 49.8122 68.4121
+S   60.7159 49.6536 68.6018
+S   60.6573 49.5120 68.7677
+S   60.4914 49.5193 68.9792
+S   60.3908 49.5303 69.1158
+S   60.3592 49.5903 69.2361
+S   60.3855 49.5786 69.3312
+S   60.4031 49.5308 69.4297
+S   60.4381 49.4440 69.5053
+S   60.4794 49.4498 69.5730
+S   60.5605 49.4666 69.7179
+S   60.5228 49.5190 69.6875
+S   60.5589 49.6446 69.6413
+S   60.5612 49.7359 69.7004
+S   60.4132 49.7083 69.8814
+S   60.4180 49.7708 70.0293
+S   60.5454 49.8021 70.0873
+S   60.6862 49.7040 70.1017
+S   60.6332 49.6578 70.0292
+S   60.5920 49.7225 69.9907
+S   60.4600 49.6894 69.9380
+S   60.3160 49.7378 69.8770
+S   60.2326 49.8575 69.8396
+S   60.1983 49.8590 69.8996
+S   60.1391 49.7596 70.0530
+S   60.0807 49.7512 70.2886
+S   59.9811 49.5917 70.5462
+S   60.0223 49.3826 70.6257
+S   60.1135 49.3127 70.5677
+S   60.2856 49.3741 70.6057
+S   60.4385 49.4619 70.6153
+S   60.3545 49.6080 70.6056
+S   60.2925 49.7395 70.6096
+S   60.2593 49.6691 70.6192
+S   60.2395 49.4686 70.5985
+S   60.1997 49.3083 70.5972
+S   60.3069 49.1398 70.6171
+S   60.4468 49.0697 70.6141
+S   60.4442 49.1310 70.6010
+S   60.3872 49.1798 70.6299
+S   60.3283 49.0438 70.6019
+S   60.3554 49.0442 70.5765
+S   60.4823 49.0843 70.6070
+S   60.5472 49.1630 70.6405
+S   60.5962 49.2413 70.6185
+S   60.5621 49.3403 70.6226
+S   60.5511 49.3230 70.5075
+S   60.5433 49.2796 70.5321
+S   60.4850 49.2645 70.5836
+S   60.4529 49.3003 70.7127

2b7a_ligand_native_411/MCpath37.xyz

@@ -0,0 +1,134 @@
+132
+132
+S   59.0802 46.7409 60.8753
+S   59.0786 46.7691 60.8706
+S   59.0791 46.8446 60.8756
+S   59.1692 46.9751 60.9156
+S   59.2656 47.1011 60.9087
+S   59.2477 47.0777 60.8736
+S   59.1200 47.0516 60.8196
+S   59.0348 46.9703 60.8915
+S   58.9946 46.7021 60.9751
+S   58.9838 46.5554 61.0533
+S   59.0437 46.4387 61.0145
+S   59.2278 46.4530 60.9503
+S   59.3813 46.5668 60.9304
+S   59.4653 46.6723 60.9292
+S   59.5486 46.7489 61.0202
+S   59.5977 46.7011 61.0966
+S   59.5643 46.7213 61.1059
+S   59.5695 46.6789 61.2089
+S   59.4627 46.6533 61.2736
+S   59.3839 46.7181 61.4104
+S   59.2960 46.6949 61.5143
+S   59.1817 46.6330 61.5236
+S   59.2005 46.5494 61.6126
+S   59.3100 46.5447 61.7347
+S   59.2981 46.5689 61.8188
+S   59.3030 46.6337 61.9462
+S   59.2412 46.7083 62.0657
+S   59.2313 46.7774 62.2303
+S   59.2868 46.8028 62.4810
+S   59.2715 46.8760 62.7306
+S   59.1891 46.8541 62.8419
+S   59.0741 46.8770 63.0149
+S   58.8884 46.9291 63.2330
+S   58.6196 47.0831 63.3431
+S   58.5084 47.2685 63.4134
+S   58.4472 47.3192 63.4618
+S   58.4609 47.2680 63.4849
+S   58.5750 47.2804 63.4006
+S   58.6800 47.4083 63.2818
+S   58.6743 47.6664 63.2097
+S   58.6663 47.7002 63.2710
+S   58.6515 47.6207 63.3557
+S   58.6194 47.5633 63.4872
+S   58.6208 47.6580 63.6691
+S   58.5997 47.7494 63.8602
+S   58.5712 47.6722 64.0807
+S   58.5502 47.5871 64.2558
+S   58.6183 47.5627 64.4521
+S   58.6858 47.5863 64.6363
+S   58.8397 47.6253 64.7741
+S   59.0291 47.5419 64.9223
+S   59.1005 47.5199 64.8589
+S   59.1170 47.5880 64.6715
+S   59.3326 47.4967 64.4979
+S   59.4161 47.4157 64.1801
+S   59.4410 47.3701 63.9820
+S   59.4144 47.4529 63.8898
+S   59.4778 47.4324 63.9475
+S   59.6089 47.4647 64.1032
+S   59.6527 47.5129 64.2584
+S   59.7764 47.5770 64.4561
+S   59.8617 47.6445 64.5798
+S   59.9178 47.6232 64.6083
+S   59.9892 47.7525 64.6248
+S   60.0680 47.8619 64.6152
+S   60.1448 47.9895 64.5993
+S   60.3317 47.8941 64.6693
+S   60.6009 47.7704 64.7613
+S   60.7539 47.7402 64.9330
+S   60.8661 47.7866 65.2257
+S   60.9444 47.7916 65.4462
+S   60.9379 47.8259 65.6103
+S   60.9973 47.9864 65.7698
+S   61.0689 48.1770 65.9286
+S   61.0444 48.3293 65.9874
+S   60.9372 48.2944 66.0148
+S   60.9520 48.2760 66.1177
+S   60.9339 48.2296 66.2411
+S   60.9367 48.3368 66.2848
+S   61.0348 48.4863 66.3208
+S   61.1352 48.5618 66.3688
+S   61.1592 48.6642 66.4238
+S   61.1526 48.7662 66.5076
+S   61.1793 48.8086 66.6663
+S   61.1489 48.7831 66.8978
+S   61.1080 48.8348 67.0145
+S   61.1635 48.9056 67.2057
+S   61.0474 49.0057 67.4634
+S   60.9088 49.0627 67.8032
+S   60.8860 49.1907 68.0657
+S   60.9025 49.2922 68.2695
+S   60.9733 49.4115 68.4143
+S   61.1198 49.5541 68.4289
+S   61.1877 49.5885 68.3824
+S   61.1499 49.5456 68.3747
+S   61.0572 49.4851 68.3419
+S   60.9420 49.5687 68.1971
+S   60.7716 49.4914 68.1771
+S   60.6256 49.5125 68.2010
+S   60.4631 49.6573 68.1250
+S   60.2720 49.6591 68.1770
+S   60.0590 49.7311 68.1917
+S   59.8745 49.7190 68.2547
+S   59.5741 49.5607 68.3419
+S   59.2549 49.5929 68.3136
+S   59.0309 49.5907 68.3078
+S   58.9245 49.4607 68.3938
+S   58.8574 49.3682 68.3404
+S   58.7379 49.2700 68.1489
+S   58.6737 49.0532 67.9370
+S   58.6509 48.9237 67.7287
+S   58.6021 48.7798 67.5663
+S   58.4409 48.6126 67.5854
+S   58.3855 48.4311 67.5386
+S   58.3945 48.4530 67.3412
+S   58.4112 48.4501 67.1664
+S   58.5102 48.3669 67.1031
+S   58.5579 48.3632 67.1608
+S   58.6197 48.3141 67.2771
+S   58.5931 48.3593 67.4391
+S   58.5452 48.4596 67.4717
+S   58.6476 48.4841 67.4728
+S   58.6580 48.4675 67.4143
+S   58.6898 48.3699 67.4234
+S   58.5816 48.2775 67.3971
+S   58.5771 48.1903 67.4929
+S   58.6216 48.1751 67.6701
+S   58.6170 48.1476 67.8256
+S   58.5435 48.1949 67.9791
+S   58.3240 48.2875 68.1533
+S   58.1027 48.2470 68.4203
+S   57.9873 48.2191 68.7307

2b7a_ligand_native_411/MCpath38.xyz

@@ -0,0 +1,123 @@
+121
+121
+S   59.2603 46.8567 60.8768
+S   59.1953 46.8693 60.8083
+S   59.2076 46.9570 60.8197
+S   59.2201 47.0310 60.8853
+S   59.2468 47.0954 60.8990
+S   59.3140 47.1038 60.9185
+S   59.2489 47.0542 60.9598
+S   59.1163 47.0631 61.0364
+S   59.2567 47.0622 61.1264
+S   59.3485 47.1418 61.2274
+S   59.2431 47.1268 61.2923
+S   59.2614 47.0974 61.3379
+S   59.3114 47.1536 61.3024
+S   59.3793 47.2871 61.3178
+S   59.4888 47.4121 61.2818
+S   59.6082 47.3603 61.1870
+S   59.6361 47.2450 61.1163
+S   59.5891 47.1326 61.1132
+S   59.4646 47.1198 61.1498
+S   59.4052 47.1977 61.1992
+S   59.4632 47.2278 61.2423
+S   59.5098 47.2939 61.2794
+S   59.3815 47.3515 61.3517
+S   59.3347 47.4403 61.4365
+S   59.3337 47.5488 61.4898
+S   59.4289 47.6084 61.6202
+S   59.4452 47.4740 61.7875
+S   59.3108 47.3519 62.0056
+S   59.1499 47.3180 62.3312
+S   59.0989 47.4519 62.7525
+S   59.0821 47.5929 63.0258
+S   59.0794 47.5985 63.2655
+S   59.0467 47.6839 63.4264
+S   58.9999 47.6564 63.6237
+S   58.9933 47.6559 63.7405
+S   58.9361 47.6450 63.6728
+S   58.8319 47.6439 63.5983
+S   58.6845 47.5799 63.5696
+S   58.6925 47.4697 63.4861
+S   58.7151 47.4449 63.4146
+S   58.6622 47.4568 63.3584
+S   58.5104 47.3752 63.3442
+S   58.4117 47.3344 63.3255
+S   58.3494 47.4236 63.2347
+S   58.2578 47.5629 63.2154
+S   58.1302 47.6296 63.2171
+S   58.0161 47.5502 63.2914
+S   58.0901 47.4756 63.3382
+S   58.2210 47.4443 63.4168
+S   58.2980 47.4942 63.5276
+S   58.3589 47.5124 63.5755
+S   58.5578 47.6227 63.5558
+S   58.8090 47.7271 63.4945
+S   58.9231 47.5795 63.4276
+S   59.1113 47.4559 63.3602
+S   59.4308 47.3839 63.3281
+S   59.6684 47.3357 63.4391
+S   59.7178 47.4444 63.5040
+S   59.8030 47.5329 63.6637
+S   59.9005 47.5129 63.7866
+S   59.9475 47.6182 63.8483
+S   59.9848 47.7397 63.8359
+S   60.0648 47.7458 63.8924
+S   60.0463 47.7423 64.0730
+S   60.0984 47.6904 64.2710
+S   60.2454 47.7725 64.3625
+S   60.3596 47.8935 64.4617
+S   60.3748 47.8790 64.5037
+S   60.4481 47.8058 64.5590
+S   60.5957 47.7636 64.6469
+S   60.7334 47.7298 64.8065
+S   60.7095 47.7579 65.1061
+S   60.6573 47.8385 65.4726
+S   60.6382 47.8909 65.8211
+S   60.6128 47.9856 66.0744
+S   60.6526 47.9949 66.1577
+S   60.6825 48.1152 66.0802
+S   60.6051 48.3566 65.9912
+S   60.5550 48.4493 66.0273
+S   60.4557 48.4489 66.0221
+S   60.3738 48.4446 65.9921
+S   60.4380 48.4117 66.0137
+S   60.4816 48.4408 66.1550
+S   60.4139 48.4960 66.2610
+S   60.4026 48.4491 66.4231
+S   60.3702 48.4797 66.5465
+S   60.3260 48.4423 66.7081
+S   60.2563 48.3837 66.8549
+S   60.1888 48.3786 67.0273
+S   60.2732 48.4275 67.2690
+S   60.3366 48.4986 67.5110
+S   60.3436 48.6236 67.7312
+S   60.4025 48.7731 67.8143
+S   60.4283 48.7742 67.8280
+S   60.3959 48.8668 67.7934
+S   60.2358 48.9272 67.7834
+S   60.1675 48.9649 67.8206
+S   60.2690 48.9494 67.9431
+S   60.4990 48.8740 68.0869
+S   60.6541 48.8802 68.2534
+S   60.6426 48.7890 68.3378
+S   60.6868 48.8540 68.5743
+S   60.6539 48.9297 68.8073
+S   60.6006 48.9034 68.9687
+S   60.5421 48.9468 69.0367
+S   60.4589 48.9230 69.1062
+S   60.3401 48.8412 69.1520
+S   60.2632 48.7312 69.3100
+S   60.1315 48.5914 69.3099
+S   60.0239 48.6103 69.2385
+S   60.0982 48.5421 69.2683
+S   60.2392 48.4919 69.3156
+S   60.3872 48.4735 69.3402
+S   60.4542 48.3749 69.3903
+S   60.3644 48.3182 69.4088
+S   60.2167 48.2039 69.4893
+S   60.2271 48.1740 69.6846
+S   60.2431 48.2459 69.8827
+S   60.1960 48.3206 70.0912
+S   60.1105 48.2927 70.3525
+S   60.0041 48.3526 70.6352

2b7a_ligand_native_411/MCpath39.xyz

@@ -0,0 +1,232 @@
+230
+230
+S   59.5208 46.8458 60.7591
+S   59.4665 46.8913 60.6911
+S   59.4154 46.8580 60.6510
+S   59.3746 46.8164 60.6941
+S   59.3473 46.7984 60.6930
+S   59.3618 46.7934 60.5620
+S   59.4037 46.7247 60.4560
+S   59.6105 46.7551 60.3880
+S   59.7723 46.8410 60.4441
+S   59.7334 46.7658 60.4627
+S   59.7098 46.5621 60.5526
+S   59.7831 46.4783 60.6629
+S   59.7963 46.5827 60.6240
+S   59.7142 46.6734 60.5256
+S   59.5793 46.8082 60.4490
+S   59.4515 46.8710 60.4292
+S   59.3888 46.9601 60.4814
+S   59.2475 46.9985 60.5268
+S   59.2510 46.9689 60.4737
+S   59.4765 46.8479 60.5482
+S   59.4818 46.7420 60.6238
+S   59.2934 46.5142 60.6290
+S   59.2179 46.4540 60.7101
+S   59.3482 46.5223 60.7707
+S   59.4762 46.5776 60.7778
+S   59.5161 46.6348 60.7167
+S   59.6266 46.6069 60.4676
+S   59.7113 46.5406 60.1719
+S   59.7814 46.3932 60.0648
+S   59.7426 46.3263 60.1717
+S   59.5930 46.3459 60.4066
+S   59.4899 46.4350 60.5691
+S   59.3918 46.5359 60.6364
+S   59.3185 46.6436 60.5917
+S   59.3260 46.7405 60.4199
+S   59.4407 46.7121 60.2310
+S   59.4449 46.5514 60.1153
+S   59.5356 46.5489 60.1084
+S   59.7079 46.4697 60.2481
+S   59.6973 46.3967 60.3083
+S   59.6730 46.4241 60.3755
+S   59.6037 46.5360 60.4087
+S   59.6203 46.5818 60.4642
+S   59.5772 46.6086 60.4810
+S   59.4588 46.7002 60.4516
+S   59.4698 46.8708 60.5279
+S   59.6123 46.7719 60.6447
+S   59.5182 46.5966 60.5402
+S   59.4406 46.4941 60.3562
+S   59.4862 46.5368 60.2988
+S   59.4801 46.6145 60.4061
+S   59.5110 46.5785 60.5157
+S   59.5352 46.5916 60.4956
+S   59.5535 46.6233 60.4375
+S   59.5359 46.6766 60.5137
+S   59.4854 46.6426 60.5524
+S   59.4513 46.5186 60.5343
+S   59.3902 46.4194 60.3769
+S   59.3688 46.3087 60.2092
+S   59.5229 46.2742 60.2164
+S   59.6543 46.3187 60.3147
+S   59.6227 46.1982 60.3971
+S   59.6228 46.2190 60.3891
+S   59.5538 46.2694 60.5141
+S   59.4796 46.2488 60.6452
+S   59.4791 46.3215 60.7008
+S   59.4420 46.4474 60.7057
+S   59.4662 46.4840 60.6654
+S   59.4756 46.4387 60.6759
+S   59.4642 46.3883 60.6261
+S   59.4274 46.3150 60.5782
+S   59.2662 46.3013 60.4568
+S   59.0930 46.2753 60.4042
+S   59.0690 46.2702 60.4841
+S   59.1865 46.3417 60.5880
+S   59.3405 46.5209 60.6852
+S   59.5576 46.6298 60.7382
+S   59.6412 46.5487 60.6940
+S   59.6393 46.4202 60.5857
+S   59.6105 46.4073 60.4722
+S   59.5265 46.3601 60.4133
+S   59.4421 46.3908 60.3640
+S   59.5402 46.3694 60.4014
+S   59.5849 46.4093 60.5457
+S   59.5783 46.4581 60.6587
+S   59.5072 46.3803 60.6915
+S   59.4035 46.3210 60.6867
+S   59.4280 46.2439 60.6077
+S   59.4634 46.2555 60.4440
+S   59.5791 46.2965 60.3908
+S   59.6463 46.4745 60.3507
+S   59.6424 46.5128 60.3302
+S   59.5720 46.4476 60.3099
+S   59.3702 46.4083 60.2782
+S   59.3295 46.4157 60.2812
+S   59.4212 46.4045 60.2692
+S   59.5900 46.4352 60.1988
+S   59.7307 46.4410 60.1740
+S   59.7505 46.4667 60.1405
+S   59.8120 46.4015 60.2194
+S   59.7675 46.2984 60.2692
+S   59.7444 46.3402 60.3424
+S   59.6655 46.4553 60.3956
+S   59.5402 46.5537 60.5220
+S   59.4068 46.6640 60.6196
+S   59.3810 46.7914 60.5812
+S   59.4382 46.8404 60.5159
+S   59.4349 46.7274 60.4562
+S   59.4084 46.5129 60.4471
+S   59.4900 46.4028 60.4651
+S   59.5817 46.3213 60.4451
+S   59.5663 46.2684 60.3796
+S   59.4303 46.2951 60.2494
+S   59.4162 46.2552 60.3130
+S   59.4326 46.3721 60.5449
+S   59.4840 46.5091 60.7668
+S   59.4728 46.7551 61.4700
+S   59.4080 47.0732 63.0091
+S   59.2473 47.4027 64.0005
+S   59.2318 47.6967 64.4021
+S   59.1669 47.8911 64.5511
+S   59.1297 47.8857 64.5684
+S   59.1729 47.7201 64.4554
+S   59.2149 47.6063 64.1137
+S   59.2180 47.5000 63.6875
+S   59.1720 47.4921 63.1694
+S   59.1720 47.4024 62.7147
+S   59.2047 47.4405 62.4978
+S   59.1680 47.5319 62.5661
+S   59.1261 47.7800 62.7032
+S   59.1118 47.8339 62.8776
+S   59.1236 47.6731 62.8948
+S   59.2341 47.3973 62.8190
+S   59.2339 47.3447 62.6895
+S   59.1866 47.4149 62.8007
+S   59.1145 47.4345 62.8742
+S   59.1972 47.3845 62.9578
+S   59.3922 47.3897 63.0130
+S   59.5263 47.3540 63.1118
+S   59.4328 47.4328 63.2007
+S   59.4194 47.4698 63.2820
+S   59.4508 47.4447 63.2242
+S   59.3664 47.4962 63.0648
+S   59.2787 47.5281 62.9970
+S   59.3042 47.3750 63.0446
+S   59.3156 47.1542 63.1087
+S   59.3141 47.1290 63.1034
+S   59.2642 47.3391 63.1191
+S   59.3177 47.4933 63.1379
+S   59.3488 47.5254 63.1970
+S   59.3666 47.5246 63.3501
+S   59.3824 47.6888 63.4752
+S   59.5626 47.7702 63.6041
+S   59.6207 47.9692 63.7626
+S   59.4146 48.0685 63.9865
+S   59.1949 48.1524 64.1143
+S   59.1181 48.3756 64.1451
+S   59.1548 48.5157 64.2583
+S   59.2102 48.5496 64.4019
+S   59.2572 48.7626 64.5534
+S   59.2140 48.9013 64.7948
+S   59.0776 48.8956 65.0836
+S   58.9439 48.7515 65.4032
+S   58.7646 48.5241 65.7027
+S   58.5749 48.3219 65.9839
+S   58.4251 48.3138 66.2822
+S   58.2762 48.3860 66.6689
+S   58.1599 48.5816 66.9699
+S   58.1645 48.5270 67.2413
+S   58.1757 48.4218 67.3660
+S   58.1825 48.4196 67.3422
+S   58.2401 48.3255 67.3042
+S   58.2594 48.2306 67.3268
+S   58.2659 48.2362 67.2715
+S   58.4201 48.3936 67.1608
+S   58.4917 48.4774 67.1268
+S   58.4718 48.5700 67.1456
+S   58.4671 48.7192 67.2234
+S   58.4756 48.8612 67.3256
+S   58.6318 48.9081 67.4982
+S   58.7424 48.9744 67.7427
+S   58.9650 49.0984 68.0102
+S   59.2594 49.4152 68.0845
+S   59.4888 49.7219 68.1471
+S   59.6972 49.8441 68.1669
+S   59.9318 49.8940 68.2312
+S   60.2341 49.8020 68.2722
+S   60.3815 49.7278 68.1612
+S   60.4838 49.7745 68.0079
+S   60.5386 49.7151 67.9505
+S   60.4738 49.5221 67.9228
+S   60.3475 49.3939 67.9913
+S   60.2805 49.3945 68.0872
+S   60.2148 49.5592 68.2899
+S   60.2538 49.7153 68.4685
+S   60.3126 49.8328 68.6310
+S   60.2515 49.6695 68.7598
+S   60.0961 49.5496 68.8458
+S   59.9566 49.5486 69.0031
+S   59.9076 49.5627 69.1003
+S   59.8352 49.5476 69.1768
+S   59.7664 49.6472 69.2492
+S   59.6902 49.6760 69.2521
+S   59.5876 49.6381 69.2333
+S   59.4629 49.4826 69.2454
+S   59.3493 49.5351 69.2309
+S   59.3277 49.5206 69.2703
+S   59.3137 49.6086 69.3293
+S   59.3751 49.6392 69.3364
+S   59.4448 49.6364 69.3624
+S   59.4314 49.6292 69.3420
+S   59.3630 49.6007 69.4059
+S   59.2412 49.5413 69.4056
+S   59.1516 49.6418 69.3328
+S   59.1354 49.5583 69.3660
+S   59.1455 49.4525 69.3103
+S   59.1856 49.4167 69.2994
+S   59.2332 49.4081 69.4363
+S   59.2467 49.4658 69.5240
+S   59.2769 49.4697 69.6519
+S   59.3318 49.5885 69.6123
+S   59.3362 49.5509 69.6011
+S   59.3099 49.3770 69.5817
+S   59.2450 49.3200 69.5402
+S   59.2775 49.2917 69.5110
+S   59.2794 49.2486 69.5524
+S   59.2859 49.1935 69.6191
+S   59.2702 49.1404 69.6373
+S   59.2876 49.2900 69.6028
+S   59.3227 49.3768 69.6913

2b7a_ligand_native_411/MCpath4.xyz

@@ -0,0 +1,250 @@
+248
+248
+S   59.1965 46.8303 60.8130
+S   59.2126 46.8494 60.7801
+S   59.2865 46.8456 60.7464
+S   59.4164 46.9120 60.7297
+S   59.4829 46.9868 60.7558
+S   59.4868 46.9987 60.7150
+S   59.4492 46.9615 60.5945
+S   59.4495 46.8974 60.5097
+S   59.3576 46.8509 60.4852
+S   59.3896 46.8432 60.5083
+S   59.4101 46.8819 60.5305
+S   59.3549 46.8340 60.5420
+S   59.2878 46.7097 60.5018
+S   59.1930 46.7035 60.5480
+S   59.1751 46.6943 60.6764
+S   59.2369 46.7101 60.6763
+S   59.3357 46.7385 60.6588
+S   59.5290 46.6940 60.5838
+S   59.7992 46.6488 60.5557
+S   59.8224 46.5228 60.4965
+S   59.7516 46.4532 60.4315
+S   59.6781 46.5530 60.3651
+S   59.6770 46.6872 60.3272
+S   59.5303 46.7364 60.2903
+S   59.4176 46.6144 60.3141
+S   59.5019 46.6034 60.2365
+S   59.5486 46.6894 60.1917
+S   59.4996 46.7402 60.1232
+S   59.4069 46.6645 60.0250
+S   59.3983 46.6037 59.9318
+S   59.4556 46.5718 60.0295
+S   59.5241 46.4396 60.2587
+S   59.6329 46.4397 60.4405
+S   59.6413 46.4543 60.4433
+S   59.6201 46.4400 60.4552
+S   59.7170 46.4340 60.4431
+S   59.6576 46.4557 60.3474
+S   59.4650 46.4505 60.3841
+S   59.3921 46.4266 60.4946
+S   59.2518 46.3507 60.5120
+S   59.1659 46.3586 60.4672
+S   59.2402 46.4219 60.4372
+S   59.3831 46.4710 60.4604
+S   59.4364 46.4943 60.4451
+S   59.4693 46.4613 60.4840
+S   59.5684 46.4968 60.4688
+S   59.7156 46.4497 60.3814
+S   59.6021 46.2113 60.2866
+S   59.4009 46.0381 60.2652
+S   59.3871 45.7154 60.2806
+S   59.4241 45.2871 60.2306
+S   59.3938 45.0134 60.0758
+S   59.4012 45.0721 59.9552
+S   59.4498 45.0629 60.0226
+S   59.5261 45.0094 60.0033
+S   59.6711 45.0747 60.0066
+S   59.7202 45.0447 60.0737
+S   59.6521 44.9070 60.0351
+S   59.5371 44.8158 59.9225
+S   59.4200 44.7971 59.7686
+S   59.3701 44.8495 59.5648
+S   59.3589 44.8838 59.3379
+S   59.3658 44.8520 59.1448
+S   59.3411 44.9367 58.9725
+S   59.4398 44.8507 58.7757
+S   59.5048 44.8533 58.6016
+S   59.5103 44.8958 58.5348
+S   59.5537 45.0101 58.4576
+S   59.5827 45.1259 58.4627
+S   59.6779 45.4649 58.3856
+S   59.8733 45.6972 58.2766
+S   60.1430 45.5582 58.2857
+S   60.3824 45.6325 58.2885
+S   60.6395 45.8452 58.4208
+S   60.9532 45.9380 58.6536
+S   61.1153 46.0268 58.8660
+S   61.1480 46.0197 59.1018
+S   61.1409 45.8998 59.3192
+S   61.0130 45.9624 59.4123
+S   61.0350 46.0143 59.3522
+S   61.0885 45.9807 59.2683
+S   61.0955 45.8553 59.2188
+S   60.9985 45.7688 59.3024
+S   60.9287 45.7868 59.2388
+S   60.8786 45.7769 59.1618
+S   60.8643 45.7649 59.0057
+S   61.0282 45.7555 58.8411
+S   61.0739 45.6573 58.8888
+S   61.0980 45.5185 58.8980
+S   61.1352 45.4768 58.8025
+S   61.1127 45.4719 58.4919
+S   61.1286 45.3432 58.1844
+S   61.1291 45.1650 57.8846
+S   61.0955 45.2026 57.5569
+S   61.1696 45.2903 57.2080
+S   61.1559 45.2777 56.9405
+S   61.1015 45.1529 56.8237
+S   61.0562 44.9749 56.8333
+S   61.0404 45.0150 56.9367
+S   61.0591 45.1240 56.9380
+S   61.1590 45.4175 56.8515
+S   61.1868 45.6674 56.7286
+S   61.0743 45.6561 56.5611
+S   61.0673 45.5687 56.4262
+S   61.1408 45.6399 56.3202
+S   61.1023 45.6811 56.2764
+S   61.0898 45.6129 56.2338
+S   61.1121 45.4561 56.2529
+S   61.0740 45.4073 56.3064
+S   61.1555 45.4333 56.3186
+S   61.2860 45.4631 56.3161
+S   61.3040 45.4494 56.2726
+S   61.5009 45.4416 56.3543
+S   61.7093 45.4766 56.5002
+S   61.7646 45.4962 56.6002
+S   61.6789 45.4326 56.6905
+S   61.4899 45.4383 56.6823
+S   61.3690 45.5200 56.7395
+S   61.2636 45.5307 56.7703
+S   61.1754 45.5214 56.6525
+S   61.2441 45.4820 56.6048
+S   61.2597 45.5153 56.5512
+S   61.2994 45.5830 56.5516
+S   61.3225 45.5654 56.4727
+S   61.3966 45.6061 56.4025
+S   61.4874 45.6111 56.3192
+S   61.5777 45.6286 56.2683
+S   61.6513 45.5947 56.2529
+S   61.6217 45.6214 56.2689
+S   61.5208 45.6081 56.2585
+S   61.5756 45.5710 56.3626
+S   61.5005 45.5028 56.3940
+S   61.3040 45.4695 56.3441
+S   61.3246 45.4364 56.3418
+S   61.3296 45.4737 56.2663
+S   61.3121 45.4900 56.2079
+S   61.3564 45.4494 56.2015
+S   61.3370 45.4466 56.2218
+S   61.3084 45.3577 56.3886
+S   61.4239 45.3236 56.4723
+S   61.4614 45.4287 56.4917
+S   61.4846 45.5115 56.4534
+S   61.4632 45.5169 56.3092
+S   61.5872 45.4791 56.3457
+S   61.5957 45.4637 56.3724
+S   61.6037 45.5413 56.3021
+S   61.5979 45.6426 56.2484
+S   61.5855 45.6983 56.2168
+S   61.6256 45.5968 56.2499
+S   61.7365 45.4805 56.2601
+S   61.8037 45.3995 56.3397
+S   61.6542 45.3883 56.4434
+S   61.4661 45.4229 56.5160
+S   61.4322 45.3970 56.5799
+S   61.4938 45.3894 56.6520
+S   61.5491 45.5607 56.6602
+S   61.6183 45.6993 56.6086
+S   61.6815 45.6628 56.4888
+S   61.6741 45.5426 56.3559
+S   61.6192 45.4319 56.2656
+S   61.7090 45.3238 56.2472
+S   61.6758 45.2740 56.2348
+S   61.5612 45.3020 56.1529
+S   61.5611 45.3619 56.0698
+S   61.4828 45.4397 56.1274
+S   61.3760 45.4680 56.2796
+S   61.3149 45.5848 56.4698
+S   61.3287 45.7557 56.7759
+S   61.3939 45.8550 57.3606
+S   61.4123 45.9179 58.2635
+S   61.2719 45.9342 59.0037
+S   61.1261 46.0807 59.4884
+S   61.0530 46.4182 59.7440
+S   60.9958 46.7994 59.8856
+S   61.1428 46.8629 60.2097
+S   61.3000 46.8294 60.3721
+S   61.4613 46.8101 60.4073
+S   61.5854 46.8063 60.4683
+S   61.6069 46.7841 60.6041
+S   61.6695 46.8205 60.7134
+S   61.7009 46.9288 60.7360
+S   61.6722 46.9789 60.5851
+S   61.6393 46.9202 60.4436
+S   61.5772 46.8257 60.3743
+S   61.5386 46.7796 60.3466
+S   61.4786 46.7715 60.2436
+S   61.4033 46.7189 60.2642
+S   61.2795 46.6981 60.2947
+S   61.1782 46.6782 60.2517
+S   61.2818 46.6454 60.2922
+S   61.4663 46.5457 60.3708
+S   61.5154 46.5126 60.3689
+S   61.6246 46.5676 60.2609
+S   61.6958 46.6457 60.2388
+S   61.7740 46.6344 60.2018
+S   61.7801 46.5927 60.1725
+S   61.7338 46.5752 60.2047
+S   61.5947 46.6317 60.1157
+S   61.3948 46.6609 60.0990
+S   61.3039 46.6093 60.2745
+S   61.3328 46.5378 60.4784
+S   61.3409 46.4782 60.5463
+S   61.3668 46.5538 60.5277
+S   61.3501 46.6276 60.6243
+S   61.3892 46.6682 60.6966
+S   61.4335 46.5805 60.7822
+S   61.3921 46.5501 60.9394
+S   61.2097 46.6686 61.1914
+S   60.9159 46.7685 61.5548
+S   60.4737 46.8452 62.0232
+S   59.8578 46.9119 62.3019
+S   59.4199 47.0046 62.5337
+S   59.1004 47.1266 62.7903
+S   58.9976 47.2531 62.8946
+S   58.9558 47.3204 62.8893
+S   58.8680 47.2803 62.8036
+S   58.7823 47.2010 62.7536
+S   58.8333 47.2150 62.7636
+S   58.8952 47.2545 62.8884
+S   58.9353 47.3549 62.9737
+S   58.9446 47.4632 63.0804
+S   58.9641 47.5425 63.2069
+S   58.9673 47.6026 63.2460
+S   59.0517 47.4943 63.2997
+S   59.0997 47.3681 63.3029
+S   59.1688 47.2952 63.3601
+S   59.1598 47.2434 63.5426
+S   58.9365 47.2180 63.6893
+S   58.6458 47.2493 63.9165
+S   58.4777 47.2573 64.0666
+S   58.3116 47.3140 64.2245
+S   58.1765 47.4004 64.5229
+S   58.0817 47.5403 64.9952
+S   57.9834 47.5696 65.4127
+S   57.9260 47.7179 65.7502
+S   57.8374 47.8635 65.9797
+S   57.8067 48.0109 66.1535
+S   57.7677 48.1490 66.2768
+S   57.8743 48.2767 66.4721
+S   57.8516 48.3848 66.6331
+S   57.7165 48.5698 66.6971
+S   57.6089 48.7276 66.7271
+S   57.5497 48.8334 66.8958
+S   57.5505 48.7759 67.0727
+S   57.6363 48.7317 67.1951
+S   57.6828 48.6874 67.3368
+S   57.7130 48.6059 67.5408
+S   57.7475 48.5453 67.7144

2b7a_ligand_native_411/MCpath40.xyz

@@ -0,0 +1,213 @@
+211
+211
+S   59.4818 46.8828 60.9611
+S   59.4439 46.8568 60.9364
+S   59.3789 46.8466 60.8726
+S   59.2881 46.8891 60.8005
+S   59.2274 46.9192 60.8249
+S   59.1745 46.8720 60.8789
+S   59.1931 46.8614 61.0225
+S   59.2984 46.9398 61.1862
+S   59.3877 46.9202 61.2719
+S   59.5059 46.9097 61.3612
+S   59.5545 47.0039 61.3860
+S   59.5317 47.0290 61.4189
+S   59.4649 47.0321 61.4457
+S   59.3404 46.9508 61.4212
+S   59.2786 46.7894 61.3299
+S   59.2280 46.6745 61.1949
+S   59.2087 46.6451 60.9808
+S   59.2147 46.6178 60.7461
+S   59.2870 46.6614 60.4225
+S   59.4847 46.6044 60.1480
+S   59.6922 46.6519 59.9394
+S   59.7276 46.7736 59.7890
+S   59.7602 46.7822 59.8481
+S   59.6957 46.6882 59.9340
+S   59.5461 46.6550 59.8539
+S   59.5602 46.7156 59.7258
+S   59.6682 46.7091 59.7707
+S   59.7353 46.7408 59.7635
+S   59.7629 46.6733 59.6378
+S   59.7755 46.4636 59.4681
+S   59.6440 46.3827 59.4139
+S   59.4962 46.3453 59.3733
+S   59.3878 46.3393 59.3833
+S   59.3903 46.3832 59.2846
+S   59.4595 46.4373 59.2781
+S   59.4993 46.5004 59.3744
+S   59.5778 46.5940 59.4307
+S   59.6985 46.7682 59.5106
+S   59.6467 46.8218 59.5665
+S   59.5711 46.7499 59.5655
+S   59.5720 46.6251 59.6188
+S   59.4652 46.4224 59.6667
+S   59.3643 46.4058 59.5945
+S   59.4381 46.4954 59.5606
+S   59.5605 46.4851 59.6707
+S   59.6658 46.4640 59.7571
+S   59.7253 46.5778 59.7645
+S   59.7294 46.7003 59.6880
+S   59.7534 46.6960 59.5465
+S   59.6434 46.5860 59.4732
+S   59.5668 46.6567 59.4709
+S   59.4520 46.7305 59.5609
+S   59.3186 46.6591 59.6043
+S   59.2513 46.5463 59.5602
+S   59.2994 46.4947 59.5729
+S   59.4427 46.5346 59.5376
+S   59.6626 46.4552 59.5199
+S   59.7425 46.3867 59.3893
+S   59.6938 46.3821 59.2026
+S   59.6598 46.3758 59.1259
+S   59.5830 46.3623 59.0606
+S   59.5316 46.4152 59.0115
+S   59.5977 46.4142 59.0585
+S   59.6469 46.4382 59.2232
+S   59.6466 46.4388 59.4220
+S   59.7001 46.4244 59.5407
+S   59.7318 46.4129 59.4697
+S   59.7242 46.4355 59.5198
+S   59.8430 46.5642 59.6468
+S   60.0687 46.5007 59.7018
+S   60.5493 46.4583 59.6041
+S   61.0464 46.5772 59.5033
+S   61.4706 46.7665 59.4452
+S   61.6963 46.8572 59.4112
+S   61.7677 46.9323 59.3629
+S   61.6518 47.0739 59.1950
+S   61.5962 47.1112 59.0872
+S   61.6807 47.1420 58.9402
+S   61.6628 47.2574 58.9477
+S   61.7537 47.3805 59.0508
+S   61.8076 47.5753 59.1434
+S   61.7664 47.6373 59.2118
+S   61.8536 47.6858 59.2785
+S   61.9432 47.5451 59.4204
+S   61.9249 47.3737 59.3720
+S   61.9241 47.2109 59.2681
+S   61.9565 47.0361 59.1761
+S   61.8368 46.8933 59.2572
+S   61.8157 46.7290 59.3257
+S   61.7659 46.5597 59.2553
+S   61.6798 46.4314 59.1604
+S   61.6259 46.3455 59.2048
+S   61.6475 46.3925 59.2724
+S   61.5781 46.4095 59.2573
+S   61.4949 46.2159 59.1682
+S   61.4416 46.1014 59.1053
+S   61.3621 46.0937 59.0539
+S   61.2933 46.0934 58.9807
+S   61.3271 46.0923 58.9480
+S   61.4466 46.2307 58.9940
+S   61.4464 46.3601 59.1345
+S   61.4865 46.4651 59.3530
+S   61.5152 46.4874 59.5991
+S   61.5222 46.5175 59.7651
+S   61.4746 46.6232 59.7620
+S   61.5716 46.5511 59.7441
+S   61.6806 46.5026 59.6574
+S   61.7311 46.4901 59.5234
+S   61.7583 46.4652 59.4685
+S   61.6385 46.5317 59.4397
+S   61.6024 46.5139 59.3798
+S   61.5517 46.4909 59.2132
+S   61.6013 46.3951 59.1087
+S   61.6636 46.3580 59.1034
+S   61.7235 46.4729 59.0454
+S   61.6908 46.5676 59.0139
+S   61.6737 46.5066 59.0660
+S   61.5654 46.4883 59.1521
+S   61.5731 46.3930 59.2886
+S   61.4779 46.3044 59.4003
+S   61.3663 46.2502 59.4509
+S   61.3348 46.3289 59.5275
+S   61.3953 46.3899 59.6512
+S   61.5762 46.4699 59.6966
+S   61.6422 46.4551 59.7047
+S   61.5603 46.3287 59.7248
+S   61.4892 46.3239 59.7562
+S   61.3564 46.5084 59.8676
+S   61.2046 46.5765 60.3729
+S   61.1108 46.7436 61.0798
+S   61.0012 47.0652 61.6772
+S   61.0219 47.4273 62.0645
+S   61.0081 47.5987 62.2321
+S   60.9075 47.6484 62.3060
+S   60.7740 47.5819 62.2602
+S   60.5618 47.5312 62.1881
+S   60.2564 47.4742 62.1960
+S   59.8697 47.4396 62.2783
+S   59.5137 47.4878 62.4627
+S   59.2706 47.5557 62.7111
+S   59.2178 47.6217 62.8831
+S   59.2361 47.6054 62.8862
+S   59.3025 47.5297 62.9527
+S   59.2929 47.5479 63.0307
+S   59.3485 47.4965 63.1290
+S   59.4286 47.4652 63.2500
+S   59.3394 47.4302 63.3396
+S   59.3497 47.3691 63.4218
+S   59.4666 47.3474 63.5128
+S   59.5688 47.4065 63.6410
+S   59.6491 47.6304 63.6608
+S   59.7080 47.6269 63.6730
+S   59.6203 47.5069 63.7272
+S   59.5170 47.4650 63.8111
+S   59.4074 47.4955 63.8427
+S   59.3538 47.6094 63.9437
+S   59.3521 47.7079 64.0443
+S   59.3720 47.7976 64.1362
+S   59.4127 47.7707 64.2204
+S   59.4971 47.6142 64.3235
+S   59.6063 47.4965 64.4644
+S   59.6734 47.5481 64.6082
+S   59.7570 47.7411 64.6919
+S   59.7461 47.8730 64.6823
+S   59.8247 47.8095 64.7811
+S   59.7897 47.6941 64.8925
+S   59.7227 47.7143 64.9930
+S   59.6900 47.8672 65.1351
+S   59.7985 47.8633 65.4108
+S   60.0508 47.8119 65.5839
+S   60.4112 47.7784 65.5333
+S   60.6935 47.6347 65.6195
+S   60.9022 47.4857 65.8148
+S   61.0365 47.3997 65.9839
+S   61.1557 47.5889 66.1041
+S   61.1657 47.7147 66.1865
+S   61.1468 47.8263 66.2445
+S   61.1357 47.9332 66.2335
+S   61.1968 47.9896 66.1230
+S   61.2669 48.0431 66.0535
+S   61.3026 48.1480 66.0451
+S   61.3026 48.2962 66.1014
+S   61.3320 48.4986 66.2774
+S   61.3118 48.6289 66.5317
+S   61.4555 48.6956 66.8220
+S   61.5485 48.8069 67.0745
+S   61.4620 48.8418 67.3071
+S   61.2707 48.8168 67.5368
+S   61.0126 48.9470 67.7394
+S   60.8929 48.9566 67.7837
+S   60.8883 48.8099 67.9055
+S   60.8977 48.7725 68.0468
+S   60.9042 48.8686 68.1071
+S   61.0457 49.0066 68.1852
+S   61.1562 49.0653 68.3305
+S   61.1267 49.1472 68.5205
+S   61.0895 49.1617 68.5700
+S   61.1098 49.1504 68.6515
+S   61.3196 49.2162 68.7219
+S   61.5336 49.3091 68.8498
+S   61.6241 49.3899 68.9805
+S   61.6484 49.3758 69.1340
+S   61.5586 49.3392 69.3356
+S   61.5281 49.3696 69.5087
+S   61.4885 49.4073 69.6488
+S   61.4826 49.3732 69.6015
+S   61.6360 49.3236 69.4975
+S   61.6725 49.1797 69.4648
+S   61.7032 49.1182 69.5209
+S   61.6409 49.1600 69.5857
+S   61.5750 49.1640 69.6669

2b7a_ligand_native_411/MCpath41.xyz

@@ -0,0 +1,253 @@
+251
+251
+S   59.4581 46.9489 60.8038
+S   59.4589 46.9692 60.7616
+S   59.4577 46.9406 60.6995
+S   59.3922 47.0500 60.6984
+S   59.4204 47.1702 60.7008
+S   59.4454 47.1050 60.6564
+S   59.3367 46.9963 60.5624
+S   59.3284 47.0058 60.4664
+S   59.4687 46.8939 60.4997
+S   59.6700 46.7498 60.4711
+S   59.6317 46.6901 60.3759
+S   59.5414 46.5997 60.4158
+S   59.4957 46.5730 60.5234
+S   59.4448 46.5332 60.5718
+S   59.4020 46.5151 60.5452
+S   59.4595 46.5370 60.4911
+S   59.4804 46.5739 60.3918
+S   59.4925 46.5608 60.4037
+S   59.4326 46.4935 60.4550
+S   59.3140 46.5464 60.5907
+S   59.2964 46.5816 60.7245
+S   59.3193 46.6815 60.7793
+S   59.3560 46.7281 60.6384
+S   59.4545 46.7484 60.4309
+S   59.4572 46.8881 60.3911
+S   59.4731 46.8842 60.4148
+S   59.5393 46.8165 60.3603
+S   59.6196 46.7413 60.4478
+S   59.6224 46.6496 60.5712
+S   59.6681 46.5775 60.5654
+S   59.7182 46.4927 60.4787
+S   59.6410 46.3591 60.3797
+S   59.4348 46.3835 60.3341
+S   59.2449 46.4871 60.3655
+S   59.2091 46.4351 60.4279
+S   59.3447 46.3932 60.5103
+S   59.4100 46.4673 60.5931
+S   59.4506 46.5564 60.5805
+S   59.4464 46.5876 60.4832
+S   59.3778 46.5648 60.4160
+S   59.4456 46.4764 60.3543
+S   59.6034 46.4869 60.3364
+S   59.5999 46.5699 60.3857
+S   59.5260 46.4989 60.3869
+S   59.5340 46.5379 60.3996
+S   59.6814 46.5936 60.3800
+S   59.7951 46.6478 60.3021
+S   59.7400 46.6219 60.2942
+S   59.6293 46.6168 60.2311
+S   59.6852 46.6165 60.2883
+S   59.8133 46.6620 60.4304
+S   59.6180 46.6394 60.5408
+S   59.4130 46.5824 60.5972
+S   59.3594 46.5594 60.6812
+S   59.3617 46.5390 60.6842
+S   59.4679 46.5597 60.6596
+S   59.5987 46.5488 60.5165
+S   59.6858 46.4236 60.4222
+S   59.6244 46.4268 60.3595
+S   59.5480 46.3746 60.4149
+S   59.3817 46.3127 60.4373
+S   59.2387 46.2480 60.5558
+S   59.2319 46.2575 60.6567
+S   59.2197 46.1881 60.7318
+S   59.2808 46.1538 60.7750
+S   59.3233 46.2694 60.7498
+S   59.4202 46.4717 60.6302
+S   59.6036 46.5333 60.5112
+S   59.7556 46.5952 60.3658
+S   59.8349 46.5337 60.3108
+S   59.8034 46.4242 60.2814
+S   59.7283 46.2799 60.3613
+S   59.5737 46.3491 60.4350
+S   59.4262 46.4412 60.4624
+S   59.3761 46.3904 60.5321
+S   59.3894 46.3285 60.5406
+S   59.5100 46.4059 60.4927
+S   59.5710 46.5004 60.3244
+S   59.5948 46.5409 60.3339
+S   59.5378 46.5614 60.3797
+S   59.4169 46.6405 60.4337
+S   59.4672 46.6973 60.6458
+S   59.5130 46.5868 61.0111
+S   59.3522 46.5936 62.0398
+S   59.1521 46.9384 63.1238
+S   58.9849 47.2548 63.6736
+S   59.0439 47.4647 63.8212
+S   59.2584 47.6802 63.8022
+S   59.4056 47.8582 63.6969
+S   59.6228 47.9410 63.5605
+S   59.7338 47.8312 63.2774
+S   59.7473 47.6181 62.8244
+S   59.8344 47.5262 62.4367
+S   59.7902 47.4513 62.3021
+S   59.5446 47.4226 62.2546
+S   59.4199 47.4689 62.3931
+S   59.5033 47.5526 62.7308
+S   59.4747 47.5680 63.0511
+S   59.4701 47.4362 63.3141
+S   59.4861 47.4879 63.3873
+S   59.5568 47.5990 63.2788
+S   59.6849 47.7221 63.0906
+S   59.7504 47.6890 62.9415
+S   59.7052 47.6118 62.7574
+S   59.5908 47.4787 62.6604
+S   59.4197 47.3613 62.6592
+S   59.3264 47.4604 62.6792
+S   59.2207 47.6255 62.7881
+S   59.2574 47.6947 62.9717
+S   59.2834 47.6945 63.2638
+S   59.2794 47.6064 63.5347
+S   59.2962 47.4541 63.8028
+S   59.3494 47.5072 63.9294
+S   59.5102 47.5417 64.0883
+S   59.6191 47.6153 64.3075
+S   59.6563 47.6457 64.5809
+S   59.6047 47.6007 64.8292
+S   59.4966 47.6866 65.0186
+S   59.3721 47.8197 65.1596
+S   59.1378 47.9230 65.3113
+S   59.0044 47.9566 65.4700
+S   59.0797 47.9218 65.5845
+S   59.2205 47.9054 65.7260
+S   59.3341 47.9495 65.7369
+S   59.3311 47.9150 65.6762
+S   59.2892 47.8432 65.5642
+S   59.2966 47.6927 65.4368
+S   59.3945 47.5989 65.4569
+S   59.4380 47.6481 65.4810
+S   59.4412 47.8079 65.4910
+S   59.4039 47.9533 65.5224
+S   59.3475 48.0292 65.5836
+S   59.2376 48.1735 65.6440
+S   59.1691 48.4144 65.7999
+S   59.1020 48.6176 65.9740
+S   59.2302 48.7683 66.0258
+S   59.3900 48.7767 66.1085
+S   59.5160 48.7785 66.1689
+S   59.4690 48.8119 66.3346
+S   59.4374 48.7038 66.4679
+S   59.4297 48.5254 66.5358
+S   59.3728 48.4545 66.6013
+S   59.3929 48.3942 66.6183
+S   59.5139 48.4910 66.6627
+S   59.5026 48.7185 66.7739
+S   59.5003 48.6520 67.0122
+S   59.4531 48.6920 67.2289
+S   59.4944 48.8578 67.4358
+S   59.6149 48.9195 67.6100
+S   59.6485 48.8050 67.8084
+S   59.7443 48.7823 67.8564
+S   59.8821 48.7715 67.7423
+S   59.9511 48.7851 67.5311
+S   59.9680 48.8260 67.3939
+S   59.9080 48.7624 67.3720
+S   59.7669 48.7427 67.4064
+S   59.5925 48.6717 67.5549
+S   59.4640 48.6294 67.5639
+S   59.4517 48.5497 67.5181
+S   59.3453 48.3018 67.4816
+S   59.1181 48.1539 67.4664
+S   58.9493 48.0927 67.5202
+S   58.8214 48.0522 67.5371
+S   58.4928 47.9621 67.5660
+S   58.1827 47.8387 67.5581
+S   57.9501 47.7136 67.4818
+S   57.8150 47.5866 67.3971
+S   57.7120 47.5092 67.3081
+S   57.5377 47.4773 67.2066
+S   57.3208 47.4797 67.0678
+S   57.0972 47.3780 66.9096
+S   56.9249 47.3101 66.8250
+S   56.9533 47.4025 66.7972
+S   57.0751 47.4636 66.7516
+S   57.1250 47.5369 66.6844
+S   57.1224 47.6044 66.5719
+S   57.1807 47.4896 66.3409
+S   57.2142 47.3710 66.0833
+S   57.1669 47.4531 65.7653
+S   57.0590 47.3911 65.5101
+S   56.9016 47.2466 65.2957
+S   56.8783 47.1450 65.0449
+S   56.8807 47.1693 64.7411
+S   56.8029 47.2502 64.4068
+S   56.7649 47.1899 64.1556
+S   56.6844 47.1035 63.9313
+S   56.5979 46.9623 63.9203
+S   56.5333 46.8024 64.0530
+S   56.4622 46.5945 64.1978
+S   56.3953 46.4919 64.2200
+S   56.3481 46.3711 64.1705
+S   56.2499 46.2498 64.2612
+S   56.1610 46.3004 64.3481
+S   56.0849 46.3553 64.4238
+S   56.0485 46.4169 64.5133
+S   56.0774 46.3584 64.5370
+S   56.1468 46.4006 64.5916
+S   56.3266 46.5053 64.6358
+S   56.5074 46.5732 64.7052
+S   56.5730 46.4884 64.9605
+S   56.6055 46.4346 65.2072
+S   56.5764 46.5224 65.4936
+S   56.4895 46.6692 65.7331
+S   56.3534 46.6626 65.8756
+S   56.0846 46.5438 66.0951
+S   55.8233 46.4360 66.2092
+S   55.6856 46.2990 66.3236
+S   55.5486 46.2472 66.4134
+S   55.3007 46.3441 66.4243
+S   55.1406 46.4236 66.4467
+S   55.0034 46.4183 66.4839
+S   54.9142 46.3431 66.5096
+S   54.8081 46.3334 66.4074
+S   54.8058 46.4166 66.2278
+S   54.8302 46.5099 66.1266
+S   54.9242 46.5224 66.1393
+S   55.0336 46.5370 66.0724
+S   55.0769 46.4471 66.0799
+S   55.0801 46.3886 66.0453
+S   55.1158 46.4290 66.0102
+S   55.1217 46.3098 65.9859
+S   55.0598 46.1977 66.1051
+S   54.9961 46.1382 66.2116
+S   54.9694 46.0791 66.3412
+S   54.8186 45.9112 66.4026
+S   54.5297 45.6478 66.3647
+S   54.2709 45.4468 66.2754
+S   54.1699 45.2413 66.2008
+S   53.9924 45.1088 66.1279
+S   53.7910 44.9724 66.0658
+S   53.5837 44.9495 66.0110
+S   53.4191 44.8640 66.0167
+S   53.3576 44.8774 65.9090
+S   53.3984 44.7492 65.8353
+S   53.4159 44.7463 65.8654
+S   53.3967 44.8257 66.0490
+S   53.3705 44.8572 66.1977
+S   53.4876 44.7352 66.3251
+S   53.5433 44.5759 66.3585
+S   53.5288 44.4600 66.2848
+S   53.3950 44.4579 66.2358
+S   53.3180 44.4467 66.1675
+S   53.2563 44.4349 66.1952
+S   53.2637 44.3987 66.2983
+S   53.2686 44.4831 66.4137
+S   53.3203 44.5396 66.4676
+S   53.4864 44.5997 66.5355
+S   53.5466 44.5645 66.6133
+S   53.5666 44.4177 66.6325
+S   53.5400 44.2389 66.5930
+S   53.5025 44.1940 66.7034

2b7a_ligand_native_411/MCpath42.xyz

@@ -0,0 +1,116 @@
+114
+114
+S   59.2972 47.0097 60.5811
+S   59.2723 47.0383 60.5168
+S   59.2177 47.1216 60.5090
+S   59.0802 47.2018 60.5122
+S   59.0822 47.1518 60.5272
+S   59.0855 47.1332 60.5799
+S   59.0743 47.1525 60.5512
+S   59.1027 47.1437 60.4899
+S   59.2341 47.0622 60.3659
+S   59.3668 47.1327 60.2584
+S   59.5350 47.2252 60.1977
+S   59.6457 47.2878 60.1804
+S   59.6544 47.2512 60.2930
+S   59.6346 47.2073 60.4821
+S   59.5691 47.3228 60.6794
+S   59.4769 47.3878 60.8876
+S   59.4441 47.4298 61.1454
+S   59.4464 47.3989 61.3555
+S   59.3793 47.3849 61.5764
+S   59.3290 47.4764 61.7970
+S   59.2088 47.5014 61.9416
+S   59.2583 47.4646 62.0700
+S   59.2804 47.4576 62.1623
+S   59.2894 47.3106 62.2791
+S   59.2554 47.2882 62.3558
+S   59.2568 47.2191 62.4062
+S   59.2664 47.2666 62.3963
+S   59.3459 47.3549 62.4577
+S   59.2577 47.5917 62.4751
+S   59.1281 47.5761 62.4956
+S   59.1026 47.5505 62.5336
+S   59.1500 47.5952 62.6599
+S   59.1123 47.6634 62.8014
+S   59.0705 47.6664 62.9709
+S   59.0502 47.5497 63.1669
+S   59.0410 47.6158 63.2763
+S   59.1221 47.8106 63.3678
+S   59.3001 47.8293 63.5605
+S   59.3260 47.8497 63.6995
+S   59.2701 47.9237 63.7393
+S   59.1915 47.9740 63.7362
+S   59.1488 47.9006 63.7995
+S   59.0963 47.8230 63.7429
+S   58.9734 47.7597 63.6934
+S   58.9779 47.6989 63.7478
+S   59.0089 47.5816 63.7818
+S   59.0302 47.5711 63.7373
+S   58.9948 47.6445 63.6558
+S   59.0046 47.6690 63.5875
+S   59.0771 47.6937 63.5445
+S   59.2138 47.6095 63.5325
+S   59.2473 47.6178 63.5066
+S   59.2320 47.6341 63.4679
+S   59.1849 47.6123 63.4034
+S   59.1810 47.5396 63.2143
+S   59.2678 47.4983 62.9993
+S   59.3231 47.5397 62.8172
+S   59.3812 47.4293 62.7616
+S   59.5527 47.4478 62.8300
+S   59.6628 47.4903 62.9944
+S   59.5258 47.4373 63.2193
+S   59.4795 47.3071 63.5260
+S   59.4902 47.3978 63.7456
+S   59.5000 47.5559 63.9880
+S   59.4643 47.5959 64.4289
+S   59.3195 47.6351 64.9474
+S   59.1767 47.6811 65.3544
+S   59.0640 47.7443 65.6212
+S   58.9797 47.8315 65.7632
+S   58.8333 47.8875 65.7120
+S   58.6935 47.8276 65.5923
+S   58.5097 47.7522 65.5802
+S   58.3762 47.6574 65.6485
+S   58.2402 47.5625 65.8294
+S   58.2016 47.4856 66.0273
+S   58.2048 47.4290 66.1808
+S   58.1882 47.4533 66.4258
+S   58.1574 47.5715 66.6827
+S   58.1243 47.6976 66.8951
+S   58.1245 47.8457 67.0507
+S   58.1866 47.8165 67.2659
+S   58.2795 47.7704 67.4884
+S   58.3359 47.7455 67.7150
+S   58.4514 47.7494 67.9125
+S   58.5754 47.7411 68.0147
+S   58.5994 47.8267 67.9735
+S   58.7760 47.9289 67.8931
+S   58.9059 47.9958 67.8215
+S   59.0872 48.1070 67.8089
+S   59.4020 48.3220 67.7700
+S   59.7352 48.4825 67.6769
+S   59.9671 48.6193 67.6048
+S   60.1519 48.7352 67.5388
+S   60.1647 48.7192 67.3965
+S   60.0959 48.7790 67.2220
+S   60.1387 48.8418 67.0851
+S   60.2354 48.8159 67.0197
+S   60.3017 48.7588 67.1185
+S   60.4267 48.7599 67.2895
+S   60.5090 48.8971 67.4978
+S   60.6572 48.9706 67.6619
+S   60.7678 48.9836 67.8958
+S   60.8152 49.1152 68.2146
+S   60.7549 49.1819 68.6280
+S   60.7078 49.2208 68.9791
+S   60.5756 49.2299 69.2422
+S   60.4113 49.2449 69.4869
+S   60.3817 49.2180 69.6857
+S   60.3586 49.2391 69.7928
+S   60.4178 49.3055 69.8160
+S   60.4741 49.3357 69.7662
+S   60.6204 49.3107 69.8462
+S   60.7792 49.2339 69.8977
+S   60.8857 49.1335 69.9161

2b7a_ligand_native_411/MCpath43.xyz

@@ -0,0 +1,119 @@
+117
+117
+S   59.2692 46.7702 60.8094
+S   59.2904 46.8431 60.7547
+S   59.2824 46.9639 60.6660
+S   59.2826 46.8702 60.5756
+S   59.3032 46.8344 60.5642
+S   59.3257 46.8049 60.5803
+S   59.3658 46.8042 60.6235
+S   59.3324 46.6930 60.7533
+S   59.3562 46.6008 60.8151
+S   59.2694 46.5165 60.8086
+S   59.2420 46.4806 60.8202
+S   59.2071 46.5539 60.7992
+S   59.2147 46.6419 60.6766
+S   59.3041 46.6064 60.6022
+S   59.3705 46.5015 60.5532
+S   59.4093 46.5114 60.5625
+S   59.5574 46.6097 60.6054
+S   59.6754 46.7329 60.5630
+S   59.6288 46.7623 60.4198
+S   59.5996 46.7399 60.3601
+S   59.6320 46.8218 60.4211
+S   59.6154 46.7412 60.3653
+S   59.5624 46.6467 60.2847
+S   59.5770 46.5247 60.2036
+S   59.6295 46.4841 60.1592
+S   59.6528 46.5195 60.0722
+S   59.7853 46.4589 60.0312
+S   59.9485 46.3672 60.0659
+S   60.2031 46.3822 60.1333
+S   60.3562 46.3967 60.2520
+S   60.4058 46.5389 60.2470
+S   60.4923 46.6816 60.3305
+S   60.5308 46.7661 60.3460
+S   60.5912 46.8589 60.3803
+S   60.6761 46.9893 60.4027
+S   60.8076 46.9641 60.4546
+S   60.8978 46.9624 60.5134
+S   60.8826 47.0564 60.4211
+S   60.8563 47.1317 60.4184
+S   60.8336 47.1768 60.5226
+S   60.8200 47.4319 60.6904
+S   60.7332 47.6826 60.8050
+S   60.5023 47.8799 61.0725
+S   60.1987 47.9442 61.4670
+S   59.9225 47.9466 62.0207
+S   59.7679 47.8638 62.5088
+S   59.5773 47.6240 62.8039
+S   59.4840 47.3636 62.8831
+S   59.4394 47.2169 62.8721
+S   59.4272 47.2240 62.8876
+S   59.3278 47.2650 62.8982
+S   59.2684 47.2798 62.9473
+S   59.1691 47.3978 63.0214
+S   59.0594 47.5321 63.0462
+S   58.9730 47.6765 63.0154
+S   59.0144 47.6377 63.0629
+S   59.0920 47.6500 63.1543
+S   59.2324 47.6847 63.3172
+S   59.2942 47.6776 63.4124
+S   59.2137 47.6355 63.3929
+S   59.1402 47.6059 63.4142
+S   59.2352 47.6584 63.4426
+S   59.3411 47.6301 63.3619
+S   59.2715 47.5576 63.2219
+S   59.1515 47.5006 63.1614
+S   59.1569 47.5114 63.1555
+S   59.1321 47.5494 63.2879
+S   59.0914 47.4922 63.5143
+S   59.0663 47.5254 63.6245
+S   59.1891 47.6525 63.7455
+S   59.2833 47.8285 63.8271
+S   59.3349 47.9904 64.0593
+S   59.3932 48.0325 64.3246
+S   59.3752 48.2306 64.5414
+S   59.3799 48.4216 64.7303
+S   59.3346 48.6137 64.7344
+S   59.2377 48.5848 64.7320
+S   59.2233 48.6087 64.6586
+S   59.1773 48.5982 64.6422
+S   59.2059 48.6622 64.6547
+S   59.2300 48.7140 64.6593
+S   59.2100 48.7875 64.7094
+S   59.2864 48.7769 64.7671
+S   59.3548 48.5633 64.8908
+S   59.3516 48.4780 64.9118
+S   59.3503 48.4396 65.0465
+S   59.4672 48.3562 65.1933
+S   59.5758 48.3584 65.2482
+S   59.5720 48.4381 65.2701
+S   59.5185 48.4698 65.4196
+S   59.5587 48.3277 65.6428
+S   59.7163 48.2454 65.8194
+S   59.7408 48.1380 66.0395
+S   59.6375 48.1527 66.2157
+S   59.5946 48.3126 66.3560
+S   59.5456 48.6038 66.4415
+S   59.4462 48.7184 66.6009
+S   59.2914 48.7323 66.8415
+S   58.9742 48.7494 67.0713
+S   58.8868 48.7212 67.2476
+S   58.8160 48.8563 67.4513
+S   58.6520 48.9696 67.7141
+S   58.4838 49.0472 68.0179
+S   58.3347 49.0629 68.2508
+S   58.3860 49.0188 68.4632
+S   58.4595 49.0376 68.5662
+S   58.3721 48.9922 68.6013
+S   58.2310 48.8753 68.6027
+S   58.1743 48.7642 68.6018
+S   58.1891 48.7328 68.5797
+S   58.1326 48.7075 68.4981
+S   58.0586 48.6408 68.4319
+S   58.1138 48.6084 68.5004
+S   58.1631 48.6027 68.5526
+S   58.1951 48.5687 68.5414
+S   58.1721 48.5167 68.5904
+S   58.1134 48.4159 68.7638

2b7a_ligand_native_411/MCpath44.xyz

@@ -0,0 +1,257 @@
+255
+255
+S   59.5487 46.7921 60.3681
+S   59.4929 46.8427 60.3592
+S   59.5722 46.8694 60.3856
+S   59.4722 46.8728 60.4385
+S   59.2835 46.7643 60.4802
+S   59.2509 46.7982 60.4362
+S   59.2814 46.8166 60.4264
+S   59.3142 46.8301 60.4393
+S   59.4421 46.7688 60.4400
+S   59.4850 46.5568 60.3889
+S   59.4409 46.4299 60.4422
+S   59.4302 46.4650 60.6261
+S   59.4651 46.5407 60.6795
+S   59.4224 46.5826 60.6777
+S   59.3261 46.6020 60.7112
+S   59.2314 46.6539 60.7222
+S   59.2005 46.7150 60.8031
+S   59.2678 46.8947 60.9901
+S   59.2990 46.9338 61.2583
+S   59.3113 46.9547 61.5255
+S   59.3624 46.9943 61.7765
+S   59.4083 46.9803 61.8798
+S   59.4031 46.9440 61.8442
+S   59.4812 46.8637 61.7476
+S   59.4965 46.8182 61.6406
+S   59.4788 46.8862 61.6205
+S   59.4198 46.8448 61.7235
+S   59.3678 46.8496 61.8034
+S   59.3083 46.9476 61.8898
+S   59.3597 46.9414 61.9839
+S   59.3935 46.8070 62.1312
+S   59.4209 46.6864 62.3987
+S   59.4782 46.8168 62.6398
+S   59.3960 46.9594 62.8968
+S   59.2523 47.1364 62.9577
+S   59.1308 47.3012 62.9166
+S   59.1141 47.4334 62.7796
+S   59.1871 47.4120 62.7831
+S   59.2240 47.3461 62.8449
+S   59.3454 47.4210 62.9052
+S   59.4545 47.6048 63.0101
+S   59.5646 47.6521 63.0640
+S   59.6129 47.6513 63.0038
+S   59.5844 47.6708 63.0110
+S   59.4855 47.7121 63.1743
+S   59.4543 47.5928 63.3501
+S   59.3669 47.4864 63.5297
+S   59.3619 47.4062 63.7392
+S   59.4168 47.3749 63.8361
+S   59.4495 47.4256 63.8115
+S   59.4165 47.5294 63.8778
+S   59.2728 47.6841 63.9490
+S   59.1704 47.7924 63.9906
+S   59.1758 47.7772 64.0643
+S   59.2554 47.6995 64.1335
+S   59.3462 47.5601 64.2310
+S   59.4061 47.5303 64.3358
+S   59.3851 47.5117 64.4271
+S   59.4100 47.6213 64.5014
+S   59.4615 47.7158 64.5550
+S   59.4954 47.6508 64.7055
+S   59.4572 47.7149 64.7798
+S   59.4161 47.7524 64.8327
+S   59.4673 47.7958 64.9669
+S   59.5031 47.8823 65.1885
+S   59.5309 47.9657 65.3455
+S   59.6829 47.9050 65.4281
+S   59.8279 47.8642 65.4156
+S   59.9631 47.7902 65.4520
+S   60.0475 47.8368 65.3716
+S   60.1365 47.7921 65.2905
+S   60.2955 47.7945 65.1862
+S   60.6409 47.6900 65.1806
+S   60.9819 47.6128 65.1967
+S   61.1354 47.6116 65.1629
+S   61.2260 47.7468 65.0472
+S   61.3869 47.8085 64.8457
+S   61.5273 47.6743 64.6959
+S   61.5069 47.4898 64.6084
+S   61.4438 47.4371 64.5562
+S   61.3231 47.4778 64.4955
+S   61.2794 47.5417 64.3937
+S   61.2183 47.6983 64.2097
+S   61.2145 47.6911 64.0642
+S   61.2457 47.6727 63.8352
+S   61.2668 47.5955 63.6855
+S   61.2081 47.6623 63.5838
+S   61.0525 47.7512 63.2812
+S   60.9349 47.7158 63.0687
+S   60.9606 47.6342 62.9312
+S   61.0021 47.5748 62.7779
+S   61.0482 47.5840 62.5879
+S   61.1327 47.5568 62.3468
+S   61.2995 47.4782 62.1221
+S   61.4030 47.3959 61.8944
+S   61.4756 47.2976 61.6376
+S   61.4187 47.2456 61.4596
+S   61.1720 47.2253 61.4232
+S   60.9304 47.3370 61.4613
+S   60.7105 47.4087 61.5113
+S   60.6504 47.5747 61.5204
+S   60.6652 47.6429 61.4913
+S   60.7798 47.6836 61.4460
+S   60.7818 47.6574 61.2788
+S   60.7804 47.6729 61.0966
+S   60.7580 47.7587 60.9349
+S   60.7296 47.7339 60.7893
+S   60.6662 47.6545 60.5415
+S   60.6476 47.5130 60.2462
+S   60.6844 47.5520 59.9537
+S   60.5812 47.5421 59.7691
+S   60.4017 47.4003 59.6345
+S   60.3277 47.3061 59.4532
+S   60.3046 47.2877 59.3282
+S   60.3908 47.1784 59.2606
+S   60.3994 47.0829 59.3329
+S   60.2709 47.1097 59.4085
+S   60.2189 47.2292 59.3614
+S   60.1679 47.2154 59.3718
+S   60.0405 47.1483 59.4337
+S   59.9456 47.1344 59.4992
+S   60.1018 47.1308 59.5753
+S   60.2263 47.0656 59.5877
+S   60.2970 47.1040 59.5182
+S   60.3276 47.0913 59.5799
+S   60.2501 47.1694 59.5530
+S   60.1205 47.1775 59.4678
+S   60.0701 47.1888 59.4164
+S   60.0979 47.2638 59.4504
+S   60.2358 47.2761 59.4974
+S   60.3076 47.1652 59.3933
+S   60.2366 47.1018 59.2915
+S   60.2584 47.0543 59.3767
+S   60.4508 47.1960 59.4925
+S   60.6394 47.4083 59.6083
+S   60.6821 47.5607 59.6637
+S   60.7805 47.6204 59.5752
+S   60.8553 47.4868 59.5580
+S   60.9853 47.4673 59.6836
+S   61.1562 47.4135 59.7432
+S   61.3056 47.3194 59.7513
+S   61.4439 47.2325 59.6557
+S   61.5505 47.1354 59.5795
+S   61.5880 47.0538 59.4907
+S   61.4514 46.9261 59.3658
+S   61.2864 46.6426 59.2922
+S   61.1976 46.3663 59.2828
+S   61.1304 46.2006 59.2981
+S   61.1498 46.1347 59.3751
+S   61.2778 46.0635 59.4037
+S   61.2985 46.0338 59.4271
+S   61.1910 46.0999 59.4459
+S   61.1982 46.0563 59.3410
+S   61.2058 45.9565 59.3679
+S   61.0447 46.0603 59.3992
+S   60.9619 45.9855 59.5092
+S   61.0488 45.7739 59.5826
+S   61.1820 45.7432 59.6004
+S   61.3365 45.7967 59.6358
+S   61.3518 45.8660 59.5373
+S   61.2356 45.7943 59.5786
+S   61.1213 45.6103 59.5776
+S   60.9810 45.4888 59.5560
+S   60.7135 45.4320 59.5505
+S   60.2307 45.2455 59.5559
+S   59.7462 45.0714 59.4672
+S   59.2893 45.0162 59.4061
+S   58.8659 45.0633 59.3352
+S   58.5549 45.1564 59.1900
+S   58.3384 45.2046 59.0840
+S   58.2261 45.1677 58.9633
+S   58.1148 45.1241 58.9219
+S   58.0312 45.1159 58.9569
+S   58.0146 45.0358 58.9446
+S   57.9447 44.9913 59.0193
+S   57.8547 44.8970 59.2816
+S   57.7093 44.9604 59.5387
+S   57.5374 45.0122 59.7511
+S   57.4441 44.9588 60.0490
+S   57.2717 45.0292 60.3291
+S   57.1851 45.1133 60.3240
+S   57.1721 45.2206 60.3799
+S   57.2055 45.3297 60.5012
+S   57.2025 45.5727 60.5928
+S   57.1121 45.6230 60.5740
+S   56.9964 45.5761 60.5516
+S   56.8618 45.6017 60.5255
+S   56.8403 45.7232 60.4733
+S   56.9647 45.6089 60.4863
+S   57.1479 45.4841 60.5710
+S   57.2711 45.4066 60.5599
+S   57.2253 45.3595 60.5091
+S   57.0800 45.3304 60.5371
+S   56.9075 45.4335 60.6562
+S   56.6053 45.5864 60.8341
+S   56.3493 45.5999 61.1115
+S   56.2107 45.5345 61.2598
+S   56.1022 45.5495 61.3003
+S   56.0845 45.6003 61.4937
+S   56.1054 45.6420 61.6819
+S   56.1105 45.6866 61.6879
+S   56.0544 45.6708 61.8392
+S   56.0255 45.7246 62.0239
+S   56.0223 45.7935 62.0598
+S   56.1130 45.7593 62.0513
+S   56.1288 45.8246 61.9841
+S   56.1618 45.9361 62.0317
+S   56.2606 45.9200 62.1982
+S   56.3659 45.9996 62.2829
+S   56.4205 46.1399 62.2188
+S   56.3946 46.3128 62.1311
+S   56.4222 46.3456 62.2285
+S   56.5099 46.3597 62.2766
+S   56.6700 46.5353 62.2710
+S   56.6910 46.7455 62.3066
+S   56.7492 46.9619 62.5021
+S   56.8078 47.0703 62.7629
+S   56.8263 47.0879 62.9027
+S   56.7520 46.9738 62.8824
+S   56.5743 46.9109 62.9533
+S   56.3820 46.9296 63.0721
+S   56.2316 46.7622 63.3019
+S   56.0293 46.6694 63.5715
+S   55.9665 46.6281 63.7922
+S   56.0873 46.6515 63.8570
+S   56.1727 46.6617 63.9195
+S   56.1649 46.5786 63.8840
+S   56.1755 46.5040 63.7823
+S   56.1310 46.5060 63.7106
+S   56.1398 46.4897 63.7664
+S   56.1324 46.3853 63.8445
+S   56.1297 46.3779 63.9990
+S   56.1823 46.2855 64.1523
+S   56.2413 46.3808 64.2162
+S   56.3061 46.4771 64.3964
+S   56.3095 46.5623 64.4764
+S   56.3832 46.5427 64.5817
+S   56.4416 46.6749 64.7494
+S   56.4999 46.7789 64.9148
+S   56.5504 46.8802 64.9990
+S   56.6326 46.7824 64.9928
+S   56.6537 46.7517 64.9727
+S   56.5622 46.8509 64.8878
+S   56.4095 46.9520 64.8124
+S   56.3817 46.8868 64.8439
+S   56.3271 46.7949 64.7572
+S   56.3454 46.7373 64.7669
+S   56.3396 46.5754 64.9115
+S   56.3116 46.4515 65.2220
+S   56.2825 46.4279 65.5707
+S   56.2465 46.4010 65.9129
+S   56.0594 46.5282 66.1508
+S   55.8693 46.6801 66.3876
+S   55.8256 46.7169 66.5704
+S   55.7621 46.7304 66.7011

2b7a_ligand_native_411/MCpath45.xyz

@@ -0,0 +1,125 @@
+123
+123
+S   59.3462 46.8748 60.4836
+S   59.2880 46.8635 60.5142
+S   59.4057 46.8216 60.5211
+S   59.5307 46.8623 60.4571
+S   59.5456 46.9317 60.3840
+S   59.5464 46.9615 60.3036
+S   59.5501 46.9484 60.3313
+S   59.4928 47.0093 60.3624
+S   59.4694 46.9018 60.3855
+S   59.4181 46.8082 60.4103
+S   59.3545 46.7538 60.4310
+S   59.4070 46.6889 60.3894
+S   59.4482 46.6033 60.3790
+S   59.5371 46.5207 60.3965
+S   59.6000 46.5351 60.4415
+S   59.3997 46.4750 60.4464
+S   59.2906 46.5005 60.5050
+S   59.3950 46.4768 60.5777
+S   59.4036 46.4837 60.6261
+S   59.2558 46.4707 60.6477
+S   59.3587 46.4547 60.6648
+S   59.5564 46.4474 60.5563
+S   59.5820 46.5096 60.3943
+S   59.5897 46.5456 60.3035
+S   59.6451 46.5053 60.2792
+S   59.6810 46.5624 60.3242
+S   59.7738 46.6750 60.2876
+S   59.7162 46.7293 60.2863
+S   59.4704 46.6147 60.3572
+S   59.2899 46.5021 60.4841
+S   59.2102 46.5329 60.6182
+S   59.2289 46.5561 60.6943
+S   59.1441 46.4548 60.6994
+S   59.1224 46.4776 60.5895
+S   59.3332 46.4882 60.5471
+S   59.5816 46.4938 60.5028
+S   59.6143 46.5381 60.4166
+S   59.5231 46.3975 60.3210
+S   59.3639 46.2721 60.2767
+S   59.3107 46.2834 60.2160
+S   59.3884 46.2999 60.1789
+S   59.3943 46.2153 60.2336
+S   59.3931 46.2838 60.2948
+S   59.4170 46.5874 60.3475
+S   59.5625 46.7359 60.5462
+S   59.7159 46.7619 60.7255
+S   59.7585 46.6981 60.7187
+S   59.8205 46.7165 60.6576
+S   59.8337 46.6354 60.5975
+S   59.7668 46.6636 60.6490
+S   59.6751 46.7122 60.7513
+S   59.4801 46.7126 60.9953
+S   59.3207 46.7775 61.6038
+S   59.2145 46.9976 62.4042
+S   59.1775 47.1632 63.1378
+S   59.0566 47.4620 63.4514
+S   58.8377 47.7589 63.5868
+S   58.6290 47.8108 63.6259
+S   58.4736 47.6027 63.5199
+S   58.3431 47.4771 63.3324
+S   58.3036 47.2201 63.1811
+S   58.3083 47.1233 62.9452
+S   58.3702 47.2410 62.7565
+S   58.4612 47.4089 62.6413
+S   58.5037 47.5063 62.6249
+S   58.5653 47.6990 62.6848
+S   58.6303 47.6839 62.7936
+S   58.6093 47.5574 62.7801
+S   58.6471 47.3710 62.7603
+S   58.5728 47.3146 62.6697
+S   58.4917 47.2461 62.5421
+S   58.2716 47.2286 62.4725
+S   58.0867 47.2202 62.5017
+S   58.0056 47.3403 62.5160
+S   57.8492 47.4892 62.6052
+S   57.5470 47.5109 62.7533
+S   57.0807 47.5512 62.9801
+S   56.8086 47.4953 63.3589
+S   56.7317 47.6117 63.5921
+S   56.6762 47.5008 63.8104
+S   56.6508 47.4650 63.9602
+S   56.6452 47.4166 64.1229
+S   56.6872 47.2406 64.3869
+S   56.6711 47.1980 64.6018
+S   56.6421 47.3354 64.8540
+S   56.7761 47.5052 64.9955
+S   56.9738 47.7469 65.0340
+S   57.1029 47.8859 65.1252
+S   57.1412 47.8623 65.1743
+S   57.1502 47.7693 65.2272
+S   57.1964 47.6266 65.3809
+S   57.2468 47.7005 65.5379
+S   57.3456 47.7298 65.5800
+S   57.3706 47.7450 65.5713
+S   57.4609 47.7196 65.5565
+S   57.5033 47.7594 65.6436
+S   57.3912 47.7824 65.8665
+S   57.2027 47.8125 66.1266
+S   57.1702 47.7546 66.3612
+S   57.3346 47.7525 66.4987
+S   57.4728 47.8896 66.7625
+S   57.6137 48.0873 67.1631
+S   57.8163 48.3712 67.4956
+S   57.9590 48.7843 67.7044
+S   58.1448 48.9076 67.8286
+S   58.3960 49.0329 67.9301
+S   58.5015 49.0967 67.9475
+S   58.4666 49.0171 68.0061
+S   58.4605 49.0301 67.9982
+S   58.4892 49.1410 68.0820
+S   58.6180 49.1640 68.1188
+S   58.6978 49.0778 68.1450
+S   58.5354 49.0437 68.2390
+S   58.2675 48.9528 68.3365
+S   58.1094 48.7372 68.3424
+S   58.0785 48.5632 68.3024
+S   58.1374 48.5781 68.1800
+S   58.1947 48.6640 68.1211
+S   58.2365 48.6849 68.2281
+S   58.2076 48.7407 68.3441
+S   58.1768 48.6986 68.4766
+S   58.1204 48.6902 68.5793
+S   58.1356 48.6703 68.7479

2b7a_ligand_native_411/MCpath46.xyz

@@ -0,0 +1,122 @@
+120
+120
+S   59.2372 46.8946 61.0192
+S   59.2615 46.8645 61.0288
+S   59.2074 46.8300 60.9458
+S   59.1746 46.8879 60.8733
+S   59.2760 46.9438 60.8257
+S   59.3762 46.8596 60.8401
+S   59.3915 46.7861 60.8725
+S   59.4768 46.7166 61.0036
+S   59.3873 46.5970 61.2098
+S   59.2347 46.6475 61.4352
+S   59.1674 46.7896 61.5313
+S   59.1498 46.8581 61.5898
+S   59.2684 46.8584 61.6543
+S   59.3914 46.8322 61.6067
+S   59.3520 46.8501 61.4806
+S   59.2837 46.8295 61.3313
+S   59.2054 46.7869 61.1119
+S   59.2643 46.6462 61.0195
+S   59.3510 46.6252 61.0068
+S   59.3928 46.6498 60.9969
+S   59.4733 46.6665 60.9667
+S   59.5789 46.6690 60.9629
+S   59.6071 46.6428 60.9822
+S   59.4823 46.6203 61.0196
+S   59.3283 46.5789 61.1763
+S   59.2096 46.6631 61.3629
+S   59.2805 46.6599 61.5454
+S   59.3816 46.7637 61.5601
+S   59.3501 46.8187 61.4971
+S   59.3175 46.7579 61.4915
+S   59.2827 46.5883 61.5435
+S   59.2635 46.4154 61.6516
+S   59.3639 46.4403 61.6847
+S   59.4951 46.5186 61.7211
+S   59.5849 46.6424 61.7168
+S   59.6127 46.7453 61.6671
+S   59.5898 46.7671 61.6785
+S   59.6012 46.7794 61.8282
+S   59.6489 46.8798 62.0909
+S   59.6171 47.1149 62.5692
+S   59.4215 47.4731 63.0553
+S   59.3502 47.7562 63.5068
+S   59.3578 47.8899 63.8659
+S   59.3783 47.9140 63.9483
+S   59.4025 47.7877 63.8839
+S   59.3233 47.6667 63.6561
+S   59.2122 47.4518 63.5381
+S   59.2076 47.3726 63.4768
+S   59.3493 47.4084 63.4413
+S   59.4469 47.3917 63.5188
+S   59.5042 47.4068 63.5635
+S   59.5738 47.3879 63.6262
+S   59.5488 47.3870 63.6275
+S   59.5001 47.3908 63.6054
+S   59.4612 47.4177 63.6188
+S   59.3871 47.4309 63.6386
+S   59.3662 47.4479 63.6249
+S   59.4994 47.4545 63.5907
+S   59.5034 47.4741 63.5267
+S   59.4838 47.5388 63.4489
+S   59.6074 47.6698 63.4400
+S   59.7750 47.6906 63.5083
+S   59.8191 47.7636 63.6180
+S   59.7508 47.7205 63.7468
+S   59.8342 47.7290 63.9013
+S   59.9181 47.6942 64.1841
+S   60.0123 47.6800 64.4357
+S   60.1931 47.5652 64.6949
+S   60.2702 47.5077 64.9364
+S   60.2466 47.3851 65.1918
+S   60.1118 47.4834 65.3398
+S   60.0058 47.7189 65.4337
+S   59.8240 47.8122 65.4303
+S   59.6686 47.9461 65.3512
+S   59.5151 47.8889 65.3154
+S   59.3774 47.8094 65.3052
+S   59.2827 47.7531 65.3372
+S   59.1866 47.7367 65.4142
+S   58.9792 47.7173 65.5942
+S   58.7986 47.7922 65.7392
+S   58.6805 47.8652 65.7702
+S   58.7036 47.8996 65.8554
+S   58.8724 47.9262 65.9169
+S   59.0005 48.0098 66.0361
+S   59.1836 48.1182 66.3410
+S   59.2757 48.2424 66.6142
+S   59.2762 48.2976 66.9549
+S   59.2948 48.4332 67.1835
+S   59.2886 48.5749 67.4407
+S   59.2029 48.7211 67.5103
+S   59.1146 48.8076 67.5808
+S   59.0432 48.7679 67.6349
+S   59.0698 48.6927 67.6528
+S   59.0921 48.6918 67.5706
+S   59.2335 48.6222 67.4539
+S   59.3738 48.5909 67.4555
+S   59.4809 48.5174 67.4178
+S   59.5626 48.5223 67.3733
+S   59.6777 48.5610 67.3466
+S   59.8448 48.5980 67.3186
+S   59.9720 48.5795 67.2479
+S   60.1249 48.7146 67.2447
+S   60.3409 48.7950 67.3694
+S   60.7214 48.9297 67.4874
+S   61.2442 49.1909 67.5922
+S   61.6232 49.3995 67.6378
+S   61.8071 49.4809 67.5839
+S   61.9082 49.5199 67.5051
+S   61.9496 49.5641 67.4880
+S   61.9032 49.5159 67.6233
+S   61.8992 49.4412 67.7730
+S   61.8733 49.2814 67.9065
+S   61.8729 49.1487 67.9253
+S   61.8805 49.1404 67.9291
+S   61.8678 49.3249 68.0491
+S   61.8811 49.5592 68.3323
+S   61.8845 49.7345 68.6917
+S   61.7590 49.7770 69.0446
+S   61.5809 49.8423 69.4069
+S   61.2962 50.0729 69.7556

2b7a_ligand_native_411/MCpath47.xyz

@@ -0,0 +1,120 @@
+118
+118
+S   59.3182 46.7603 60.9201
+S   59.4026 46.6992 60.9626
+S   59.4575 46.7009 60.8635
+S   59.5661 46.6469 60.7566
+S   59.5680 46.5992 60.6543
+S   59.5863 46.6594 60.6088
+S   59.5369 46.7341 60.4636
+S   59.5116 46.7201 60.4620
+S   59.4536 46.7998 60.4302
+S   59.4456 46.8257 60.4700
+S   59.4016 46.8121 60.4683
+S   59.3733 46.7261 60.3956
+S   59.3679 46.6550 60.3499
+S   59.3842 46.6622 60.4020
+S   59.3707 46.6415 60.4318
+S   59.3607 46.5546 60.3709
+S   59.3528 46.5578 60.3162
+S   59.4204 46.6806 60.2660
+S   59.6014 46.7116 60.3058
+S   59.7124 46.7608 60.3169
+S   59.6249 46.7604 60.2775
+S   59.5838 46.6549 60.2899
+S   59.6120 46.5525 60.3008
+S   59.5787 46.4644 60.3653
+S   59.5140 46.4337 60.3061
+S   59.4999 46.4653 60.2730
+S   59.4354 46.4494 60.2608
+S   59.4243 46.5724 60.1550
+S   59.5004 46.7212 60.1300
+S   59.5247 46.8706 60.2155
+S   59.5479 46.9760 60.4050
+S   59.5378 46.9506 60.5966
+S   59.4898 46.7273 60.7426
+S   59.5037 46.5762 60.9280
+S   59.4853 46.5702 61.2721
+S   59.3837 46.5508 61.7949
+S   59.2490 46.7024 62.1716
+S   59.1302 46.9591 62.4085
+S   59.0956 47.1634 62.6035
+S   59.1174 47.3134 62.7564
+S   59.1121 47.4852 62.8014
+S   59.0999 47.5354 62.7119
+S   59.1603 47.4335 62.6792
+S   59.3166 47.3437 62.7401
+S   59.4299 47.4014 62.8076
+S   59.4394 47.3038 62.7717
+S   59.4938 47.2576 62.6778
+S   59.6404 47.3676 62.5932
+S   59.6226 47.3683 62.5281
+S   59.5728 47.3368 62.4698
+S   59.6024 47.3175 62.4227
+S   59.5393 47.3385 62.4722
+S   59.4101 47.4859 62.5221
+S   59.3712 47.5845 62.5017
+S   59.3366 47.6740 62.5329
+S   59.3682 47.5937 62.6901
+S   59.2537 47.5624 62.8941
+S   59.3250 47.5865 63.1413
+S   59.3518 47.5490 63.4118
+S   59.3515 47.5034 63.7397
+S   59.3998 47.5662 63.9714
+S   59.3581 47.6581 64.1290
+S   59.3243 47.7300 64.2212
+S   59.3841 47.6240 64.2881
+S   59.3982 47.4211 64.2362
+S   59.4638 47.3300 64.1630
+S   59.4830 47.3226 64.0205
+S   59.3449 47.3483 63.8010
+S   59.2050 47.2481 63.6379
+S   59.2380 47.2968 63.5476
+S   59.2765 47.3486 63.5227
+S   59.3306 47.4141 63.4649
+S   59.4471 47.4726 63.4189
+S   59.5297 47.4831 63.3449
+S   59.7146 47.4915 63.3843
+S   59.7768 47.6324 63.4501
+S   59.7396 47.7406 63.5982
+S   59.7658 47.6829 63.7920
+S   59.7619 47.5349 64.0947
+S   59.7013 47.3867 64.5862
+S   59.6079 47.4172 65.0454
+S   59.5658 47.6058 65.3712
+S   59.5379 47.8673 65.7523
+S   59.5278 48.0826 66.0421
+S   59.5317 48.1280 66.2472
+S   59.4626 48.1619 66.3751
+S   59.3838 48.2735 66.4277
+S   59.2441 48.3756 66.4134
+S   59.2154 48.4021 66.4093
+S   59.2781 48.4521 66.4637
+S   59.3528 48.4768 66.5824
+S   59.3540 48.4058 66.6872
+S   59.3390 48.4273 66.7923
+S   59.4780 48.5334 66.8803
+S   59.5734 48.6690 67.0191
+S   59.7114 48.6371 67.2730
+S   59.7929 48.7891 67.5147
+S   59.8471 48.9872 67.8489
+S   59.8774 49.1793 67.9960
+S   59.9695 49.3867 67.9857
+S   60.1115 49.4840 68.0455
+S   60.3385 49.5703 68.2021
+S   60.5564 49.6111 68.3470
+S   60.7002 49.6964 68.4413
+S   60.8927 49.8143 68.5718
+S   60.9254 49.8970 68.7327
+S   60.8902 49.9753 68.8225
+S   60.8939 50.1439 68.8031
+S   60.9417 50.2659 68.8009
+S   60.9465 50.3534 68.7995
+S   61.0544 50.4059 68.8473
+S   61.0913 50.4803 68.8427
+S   61.0536 50.5460 68.9299
+S   61.0345 50.5735 69.1293
+S   60.9583 50.6215 69.2952
+S   61.0656 50.6681 69.4471
+S   61.3174 50.6957 69.5896
+S   61.4753 50.7580 69.7158

2b7a_ligand_native_411/MCpath48.xyz

@@ -0,0 +1,183 @@
+181
+181
+S   59.4914 46.9670 60.6395
+S   59.5518 47.0086 60.6087
+S   59.6082 47.0809 60.4683
+S   59.6082 47.1796 60.3893
+S   59.6178 47.2290 60.3667
+S   59.5893 47.3064 60.3901
+S   59.5799 47.3078 60.4120
+S   59.4558 47.2868 60.5794
+S   59.3620 47.3429 60.7122
+S   59.3973 47.2649 60.7876
+S   59.4645 47.2252 60.7062
+S   59.5236 47.1876 60.6000
+S   59.5811 47.0830 60.4626
+S   59.6037 46.9553 60.3739
+S   59.6416 46.8923 60.3849
+S   59.6046 46.8426 60.4536
+S   59.5206 46.8310 60.5572
+S   59.5005 46.8183 60.4579
+S   59.6075 46.6953 60.4311
+S   59.6892 46.5103 60.4050
+S   59.6361 46.4339 60.2801
+S   59.5628 46.3967 60.1708
+S   59.4779 46.4692 60.1251
+S   59.4288 46.5666 60.0753
+S   59.3596 46.4969 60.1177
+S   59.3022 46.3866 60.1978
+S   59.3189 46.3446 60.2733
+S   59.3993 46.3016 60.2244
+S   59.5672 46.2283 60.1721
+S   59.7115 46.3608 60.3383
+S   59.8035 46.4359 60.4551
+S   59.7810 46.3553 60.4695
+S   59.7089 46.3818 60.4066
+S   59.6861 46.3784 60.4990
+S   59.5624 46.4777 60.5270
+S   59.4127 46.4749 60.5286
+S   59.3762 46.4615 60.5750
+S   59.4387 46.4576 60.6380
+S   59.4477 46.4660 60.6225
+S   59.3322 46.4511 60.5224
+S   59.2514 46.4681 60.4203
+S   59.3121 46.4682 60.4375
+S   59.3964 46.3387 60.4385
+S   59.4178 46.1772 60.4136
+S   59.4192 46.1101 60.4031
+S   59.4192 46.1529 60.5121
+S   59.3132 46.2951 60.6126
+S   59.2443 46.5165 60.6518
+S   59.3705 46.6215 60.6929
+S   59.4884 46.5317 60.6623
+S   59.5093 46.4647 60.5601
+S   59.5647 46.4229 60.5298
+S   59.5611 46.4490 60.4701
+S   59.5207 46.4317 60.4308
+S   59.4912 46.4111 60.4884
+S   59.5766 46.3863 60.5271
+S   59.6179 46.3992 60.4104
+S   59.5644 46.4528 60.2346
+S   59.4936 46.4185 60.2572
+S   59.4335 46.2399 60.4743
+S   59.4810 46.0683 60.6314
+S   59.5495 46.2636 60.5652
+S   59.5913 46.4940 60.4773
+S   59.6894 46.5018 60.4006
+S   59.8042 46.3878 60.4165
+S   59.7431 46.4131 60.3706
+S   59.5870 46.4732 60.3067
+S   59.4087 46.5048 60.2692
+S   59.3213 46.5534 60.3405
+S   59.3264 46.6206 60.4204
+S   59.2220 46.6699 60.4902
+S   59.2018 46.7203 60.5084
+S   59.2677 46.7363 60.5942
+S   59.2578 46.7576 60.6369
+S   59.3129 46.6730 60.6059
+S   59.4314 46.5679 60.5223
+S   59.5356 46.5059 60.4147
+S   59.6644 46.5282 60.4182
+S   59.6450 46.5852 60.4265
+S   59.6001 46.5360 60.4307
+S   59.6310 46.4643 60.3557
+S   59.7422 46.4396 60.2883
+S   59.7615 46.2232 60.3071
+S   59.6858 46.1758 60.4310
+S   59.5349 46.2819 60.4750
+S   59.4190 46.3548 60.5464
+S   59.3913 46.4448 60.6354
+S   59.4514 46.5180 60.6883
+S   59.4973 46.5047 60.6254
+S   59.3794 46.4568 60.4296
+S   59.4057 46.3746 60.3303
+S   59.3913 46.4487 60.2733
+S   59.4832 46.5327 60.2869
+S   59.5399 46.5527 60.2850
+S   59.4914 46.5873 60.3460
+S   59.4591 46.6059 60.4822
+S   59.4488 46.5360 60.6892
+S   59.4225 46.5232 60.7665
+S   59.3049 46.5623 60.7318
+S   59.3332 46.5682 60.6439
+S   59.4236 46.5587 60.5735
+S   59.5160 46.5330 60.5792
+S   59.4791 46.5086 60.5617
+S   59.4858 46.5989 60.5682
+S   59.5238 46.5844 60.5762
+S   59.4155 46.5878 60.5767
+S   59.4337 46.5591 60.5741
+S   59.4699 46.4879 60.4624
+S   59.4598 46.5025 60.2829
+S   59.5361 46.5376 60.2628
+S   59.5570 46.6147 60.3584
+S   59.5090 46.6321 60.4473
+S   59.5650 46.7263 60.4482
+S   59.6485 46.8061 60.4656
+S   59.5979 46.7329 60.5369
+S   59.6302 46.6039 60.5711
+S   59.6821 46.4888 60.5133
+S   59.7034 46.4355 60.4203
+S   59.6874 46.3616 60.3768
+S   59.7249 46.3378 60.3821
+S   59.7510 46.4383 60.4062
+S   59.6204 46.5141 60.3813
+S   59.4330 46.6019 60.2991
+S   59.3257 46.5340 60.3435
+S   59.2221 46.4641 60.4637
+S   59.0947 46.4732 60.5446
+S   59.2146 46.4506 60.6599
+S   59.3930 46.4353 60.7240
+S   59.5078 46.4957 60.7255
+S   59.5984 46.5228 60.8612
+S   59.5698 46.6992 61.9987
+S   59.2944 47.0048 63.2585
+S   59.0559 47.4894 63.9462
+S   58.9798 47.9262 64.2963
+S   59.0875 47.9384 64.4085
+S   59.1186 47.8975 64.2861
+S   59.1098 47.7841 64.0844
+S   59.0307 47.6332 63.7950
+S   58.8831 47.5066 63.5673
+S   58.7570 47.4762 63.3454
+S   58.6132 47.3378 63.1080
+S   58.4949 47.1476 62.9245
+S   58.2328 47.1278 62.6984
+S   57.9146 47.3348 62.6765
+S   57.6309 47.4296 62.7838
+S   57.4016 47.4671 62.9086
+S   57.1856 47.5430 63.0568
+S   56.9439 47.6336 63.1605
+S   56.6978 47.7214 63.3681
+S   56.4700 47.7401 63.4936
+S   56.1619 47.7056 63.4762
+S   55.9097 47.5632 63.4499
+S   55.7619 47.3460 63.4929
+S   55.6564 47.2086 63.6327
+S   55.6626 47.1776 63.7965
+S   55.7732 47.3044 64.0571
+S   55.8221 47.5194 64.3400
+S   55.8531 47.6685 64.5300
+S   55.8780 47.6129 64.7967
+S   55.9336 47.5679 65.0071
+S   55.8262 47.6639 65.0849
+S   55.6475 47.6686 65.0175
+S   55.5409 47.7327 64.9065
+S   55.5546 47.7437 64.8843
+S   55.6274 47.6822 64.8629
+S   55.6916 47.6209 64.8742
+S   55.7851 47.6012 64.9557
+S   55.7904 47.6058 65.0651
+S   55.6981 47.5730 65.2296
+S   55.6193 47.5477 65.4205
+S   55.5823 47.5807 65.6212
+S   55.6485 47.6055 65.7378
+S   55.6087 47.6767 65.8137
+S   55.5848 47.8156 65.7593
+S   55.5772 47.8840 65.8668
+S   55.4721 47.7986 66.0883
+S   55.3577 47.5740 66.3690
+S   55.2886 47.5028 66.6124
+S   55.3582 47.5019 66.7384
+S   55.3880 47.6100 66.6552
+S   55.3255 47.5902 66.7000

2b7a_ligand_native_411/MCpath49.xyz

@@ -0,0 +1,172 @@
+170
+170
+S   59.3595 47.0824 60.6318
+S   59.2998 47.0395 60.7411
+S   59.3504 47.0369 60.8094
+S   59.4578 47.0118 60.7894
+S   59.4719 46.9669 60.6572
+S   59.4499 46.8363 60.5553
+S   59.4082 46.8160 60.5469
+S   59.3751 46.8013 60.5918
+S   59.4063 46.8775 60.5880
+S   59.3815 46.9214 60.5478
+S   59.2841 46.8967 60.5191
+S   59.3521 46.9338 60.5186
+S   59.4133 46.9159 60.5947
+S   59.5752 46.8183 60.6344
+S   59.6436 46.7398 60.5820
+S   59.5614 46.7486 60.4752
+S   59.4915 46.6465 60.3349
+S   59.4937 46.5415 60.2729
+S   59.4297 46.5881 60.1149
+S   59.4605 46.5521 60.0867
+S   59.4491 46.4136 60.1053
+S   59.4832 46.3077 60.1425
+S   59.5626 46.4597 60.2603
+S   59.5114 46.6717 60.3087
+S   59.4678 46.7418 60.3445
+S   59.4129 46.6736 60.3452
+S   59.4299 46.4657 60.3623
+S   59.4408 46.3659 60.4257
+S   59.4879 46.2707 60.5827
+S   59.4878 46.2224 60.6898
+S   59.4014 46.2224 60.7004
+S   59.3199 46.2861 60.7782
+S   59.4015 46.4741 60.8953
+S   59.4290 46.6311 61.2316
+S   59.3576 46.8066 61.6666
+S   59.2520 46.9645 62.0986
+S   59.1976 47.0983 62.4451
+S   59.1784 47.1676 62.6076
+S   58.9718 47.3312 62.7208
+S   58.8223 47.4315 62.8978
+S   58.8011 47.4607 63.0788
+S   58.8449 47.3749 63.2737
+S   58.8980 47.2905 63.3937
+S   58.9876 47.2371 63.3379
+S   59.1228 47.2871 63.2816
+S   59.2996 47.4491 63.2166
+S   59.2993 47.4635 63.1164
+S   59.3316 47.4544 63.0354
+S   59.4367 47.4745 63.0069
+S   59.5396 47.5058 63.0825
+S   59.4911 47.5544 63.1323
+S   59.3555 47.6528 63.1773
+S   59.2018 47.7453 63.3223
+S   59.1299 47.7711 63.5387
+S   59.1742 47.6722 63.7591
+S   59.2019 47.5148 63.9597
+S   59.1271 47.4542 64.0648
+S   59.1480 47.5153 64.1107
+S   59.2056 47.6570 64.2408
+S   59.2326 47.7287 64.4018
+S   59.2303 47.7599 64.5544
+S   59.2306 47.7367 64.6176
+S   59.1897 47.8554 64.5545
+S   59.1420 47.8885 64.5136
+S   59.0989 47.8162 64.5137
+S   59.1096 47.7000 64.4716
+S   59.1442 47.4781 64.4468
+S   59.2344 47.4170 64.3262
+S   59.3000 47.4567 64.2245
+S   59.2594 47.4683 64.2404
+S   59.3084 47.3696 64.3577
+S   59.3447 47.4341 64.3792
+S   59.2916 47.5664 64.3636
+S   59.2325 47.5693 64.5488
+S   59.1850 47.6185 64.6713
+S   59.2697 47.6762 64.7891
+S   59.2695 47.6358 64.9787
+S   59.1945 47.6249 65.2698
+S   59.2328 47.7256 65.5939
+S   59.1780 47.7248 65.9241
+S   59.1034 47.6074 66.1611
+S   59.0744 47.5113 66.3655
+S   58.9832 47.5496 66.4137
+S   58.9121 47.6034 66.4531
+S   58.7682 47.6614 66.4835
+S   58.5535 47.7590 66.4366
+S   58.3578 47.7091 66.3940
+S   58.2310 47.7520 66.4213
+S   58.1078 47.9332 66.4761
+S   57.9643 48.0258 66.5672
+S   57.9426 48.1097 66.6664
+S   57.9663 48.3031 66.8759
+S   58.0466 48.5183 67.2162
+S   58.0785 48.5922 67.4754
+S   58.1173 48.3796 67.5541
+S   58.1942 48.2385 67.5492
+S   58.2585 48.3676 67.5805
+S   58.3005 48.5332 67.6633
+S   58.2917 48.6958 67.7024
+S   58.3802 48.7561 67.8003
+S   58.4908 48.8662 67.9066
+S   58.5509 48.8685 68.1374
+S   58.6082 48.9554 68.2787
+S   58.7796 49.0749 68.5317
+S   58.9862 49.2464 68.6890
+S   59.2241 49.3915 68.7889
+S   59.5366 49.4222 68.7368
+S   59.8140 49.5016 68.6877
+S   60.0961 49.6068 68.6793
+S   60.3264 49.6776 68.6764
+S   60.5077 49.6209 68.6305
+S   60.6807 49.6583 68.4526
+S   60.8539 49.7033 68.3574
+S   60.9006 49.6504 68.2567
+S   60.7341 49.6276 68.2872
+S   60.4733 49.5579 68.2042
+S   60.3164 49.5833 68.0667
+S   60.1759 49.5498 67.9912
+S   60.1034 49.4103 67.9498
+S   60.0975 49.4103 67.9008
+S   60.1467 49.3930 67.9184
+S   60.2655 49.3839 67.9566
+S   60.4373 49.3609 68.0426
+S   60.5024 49.3540 68.2223
+S   60.5183 49.4048 68.3024
+S   60.4151 49.4855 68.3757
+S   60.3609 49.5786 68.4842
+S   60.4047 49.6096 68.5132
+S   60.3579 49.6197 68.5256
+S   60.3830 49.6179 68.5529
+S   60.4303 49.6880 68.5011
+S   60.4103 49.6824 68.3923
+S   60.2904 49.6196 68.3931
+S   60.2763 49.5851 68.3720
+S   60.2402 49.5515 68.1918
+S   60.2338 49.4002 68.0875
+S   60.2591 49.3937 68.0843
+S   60.3488 49.4806 68.1499
+S   60.3517 49.5541 68.3325
+S   60.3460 49.5162 68.4843
+S   60.2846 49.4600 68.4375
+S   60.2870 49.4915 68.3742
+S   60.3481 49.4896 68.5006
+S   60.3382 49.5099 68.4584
+S   60.3162 49.4600 68.5039
+S   60.3861 49.3549 68.5973
+S   60.5041 49.3167 68.6996
+S   60.5191 49.3719 69.1282
+S   60.3977 49.4708 69.5118
+S   60.3171 49.5789 69.9592
+S   60.3101 49.6361 70.2069
+S   60.3351 49.6236 70.3112
+S   60.4375 49.7495 70.4642
+S   60.5508 49.8372 70.6462
+S   60.5905 49.6637 70.5679
+S   60.6044 49.4393 70.5274
+S   60.6333 49.3631 70.5440
+S   60.6060 49.3014 70.4868
+S   60.5200 49.3122 70.4164
+S   60.3964 49.3161 70.4676
+S   60.3568 49.2964 70.5416
+S   60.3888 49.3654 70.6262
+S   60.4136 49.3908 70.6041
+S   60.3419 49.3817 70.5961
+S   60.1941 49.4784 70.5845
+S   60.1297 49.6578 70.5439
+S   60.2195 49.6485 70.6035
+S   60.3081 49.6453 70.6629
+S   60.3238 49.5395 70.5972
+S   60.3776 49.4821 70.6419

2b7a_ligand_native_411/MCpath5.xyz

@@ -0,0 +1,161 @@
+159
+159
+S   59.2096 46.7696 61.0349
+S   59.1237 46.7435 60.9121
+S   59.1737 46.7611 60.8261
+S   59.2622 46.7591 60.8300
+S   59.3860 46.6091 60.8996
+S   59.4432 46.6279 60.9839
+S   59.3197 46.6617 60.9889
+S   59.2830 46.6001 60.9981
+S   59.3086 46.5170 60.9776
+S   59.2987 46.4531 61.0549
+S   59.3423 46.4852 61.1181
+S   59.4496 46.5939 61.1575
+S   59.4148 46.6610 61.1929
+S   59.3795 46.7089 61.2037
+S   59.3471 46.6745 61.2120
+S   59.4054 46.7563 61.2450
+S   59.3804 46.8374 61.1767
+S   59.4407 46.7806 61.1201
+S   59.5498 46.8055 61.1425
+S   59.5314 46.9090 61.1852
+S   59.4907 46.9441 61.1894
+S   59.5141 46.9324 61.1836
+S   59.4692 46.7969 61.2317
+S   59.6108 46.6123 61.3282
+S   59.6552 46.6122 61.3685
+S   59.5793 46.6957 61.4028
+S   59.5700 46.7955 61.3833
+S   59.5560 46.7978 61.4698
+S   59.4673 46.8752 61.5508
+S   59.4722 46.8465 61.6112
+S   59.5169 46.6870 61.7010
+S   59.5891 46.7030 61.7222
+S   59.6120 46.6720 61.7135
+S   59.5774 46.6485 61.6979
+S   59.5186 46.6442 61.6593
+S   59.6021 46.6526 61.6650
+S   59.8605 46.6696 61.6414
+S   60.0759 46.6987 61.5350
+S   60.2625 46.6484 61.4714
+S   60.5266 46.5861 61.3749
+S   60.7389 46.4898 61.2360
+S   60.8353 46.4428 61.0926
+S   60.8145 46.5379 60.9894
+S   60.7170 46.5989 60.9145
+S   60.7023 46.6060 60.8876
+S   60.7039 46.6505 61.0027
+S   60.7747 46.7422 61.2827
+S   60.8570 46.8131 61.4831
+S   60.8689 46.7903 61.6379
+S   60.9072 46.8642 61.6665
+S   60.9880 46.9224 61.6983
+S   61.1244 46.9827 61.6852
+S   61.2051 47.1245 61.6629
+S   61.2078 47.4539 61.6263
+S   61.1250 47.7297 61.5859
+S   61.0908 47.8479 61.6559
+S   61.0999 47.8657 61.7130
+S   61.0237 47.8344 61.7409
+S   60.9605 47.8453 61.8322
+S   60.9160 47.7266 62.1016
+S   60.8562 47.6443 62.4561
+S   60.7261 47.5625 62.8613
+S   60.5602 47.5318 63.2826
+S   60.2764 47.5538 63.6271
+S   60.0539 47.6154 63.8517
+S   59.8856 47.6248 63.9527
+S   59.6576 47.5256 63.8834
+S   59.4974 47.3411 63.8445
+S   59.4811 47.3019 63.8037
+S   59.6143 47.2930 63.8563
+S   59.6605 47.2397 63.8783
+S   59.5945 47.0920 63.8598
+S   59.5314 47.1224 63.7232
+S   59.3789 47.2143 63.5986
+S   59.2856 47.3227 63.4667
+S   59.3167 47.4447 63.4263
+S   59.2601 47.5370 63.4941
+S   59.2223 47.6261 63.4474
+S   59.2439 47.6053 63.4150
+S   59.3103 47.6867 63.4198
+S   59.2911 47.7273 63.4891
+S   59.1935 47.6191 63.5955
+S   59.1915 47.5197 63.6666
+S   59.3662 47.4131 63.6908
+S   59.4889 47.3820 63.7028
+S   59.4871 47.3151 63.6996
+S   59.3957 47.3345 63.6598
+S   59.4197 47.3560 63.5761
+S   59.4236 47.3390 63.4960
+S   59.4415 47.2984 63.5343
+S   59.3528 47.3498 63.5467
+S   59.3106 47.3350 63.5532
+S   59.2153 47.3013 63.5524
+S   59.2684 47.2919 63.6100
+S   59.3188 47.3215 63.6734
+S   59.4227 47.3319 63.7129
+S   59.5301 47.3891 63.6477
+S   59.6234 47.4848 63.5448
+S   59.6247 47.5107 63.4895
+S   59.5776 47.3451 63.5231
+S   59.5336 47.2390 63.5649
+S   59.5386 47.2741 63.4562
+S   59.5301 47.2721 63.4377
+S   59.5200 47.3331 63.5462
+S   59.4688 47.4243 63.6753
+S   59.3574 47.4162 63.7980
+S   59.3458 47.4925 64.2525
+S   59.2954 47.6318 64.7761
+S   59.2679 47.6251 65.3758
+S   59.2637 47.7003 65.7920
+S   59.2338 47.8944 65.9112
+S   59.2161 48.0612 65.8316
+S   59.2211 48.1063 65.6275
+S   59.2307 48.1269 65.4804
+S   59.3143 48.1790 65.5011
+S   59.3604 48.2447 65.5348
+S   59.4581 48.4064 65.6204
+S   59.5598 48.5148 65.6263
+S   59.6345 48.6245 65.7754
+S   59.5978 48.5883 65.9179
+S   59.4839 48.5557 66.0309
+S   59.3030 48.4710 66.2577
+S   59.0639 48.4682 66.5887
+S   59.0116 48.6119 66.8823
+S   59.1572 48.6830 67.2040
+S   59.2570 48.8194 67.3419
+S   59.4387 48.9470 67.5917
+S   59.6741 49.1076 67.8868
+S   59.8274 49.2678 68.1373
+S   59.9537 49.3846 68.3190
+S   60.0051 49.4015 68.2897
+S   60.0264 49.4330 68.1743
+S   60.1365 49.4354 68.0441
+S   60.1704 49.4293 67.9517
+S   60.1848 49.6253 67.8515
+S   60.1373 49.7599 67.7818
+S   60.1876 49.8445 67.7536
+S   60.2976 49.8716 67.8322
+S   60.4227 49.7915 68.0099
+S   60.5363 49.7918 68.1813
+S   60.7870 49.8102 68.3084
+S   60.9218 49.9856 68.4720
+S   61.0373 50.1240 68.7784
+S   60.9712 50.2196 68.8959
+S   60.9216 50.3688 68.8535
+S   60.9359 50.4136 68.9215
+S   61.0708 50.3622 69.1157
+S   61.1511 50.2889 69.3251
+S   61.1409 50.2624 69.4631
+S   61.0840 50.3531 69.5575
+S   60.9884 50.3999 69.6336
+S   61.0925 50.3369 69.6118
+S   61.2084 50.3750 69.4957
+S   61.1914 50.5254 69.5476
+S   61.2409 50.5797 69.6884
+S   61.3928 50.5900 69.5842
+S   61.5504 50.5807 69.4726
+S   61.6904 50.6904 69.3634
+S   61.9300 50.7096 69.3242

2b7a_ligand_native_411/MCpath50.xyz

@@ -0,0 +1,102 @@
+100
+100
+S   59.1781 46.8259 60.8338
+S   59.1468 46.8011 60.7307
+S   59.2126 46.8306 60.8402
+S   59.2576 46.9059 60.9977
+S   59.1625 46.8885 61.0560
+S   59.1941 46.8258 61.0387
+S   59.2540 46.7712 60.9566
+S   59.1182 46.7561 60.7763
+S   59.0904 46.6850 60.7191
+S   59.1342 46.7082 60.7573
+S   59.3203 46.7436 60.9018
+S   59.4553 46.8202 61.0122
+S   59.3854 46.6866 61.0826
+S   59.3540 46.6696 61.2526
+S   59.3596 46.7885 61.4409
+S   59.2906 46.8577 61.6447
+S   59.2863 46.9213 61.7936
+S   59.2936 46.9576 61.9666
+S   59.2195 46.9659 62.0584
+S   59.2208 46.9351 62.1064
+S   59.3473 46.8480 62.1620
+S   59.3527 46.8439 62.1871
+S   59.2698 46.9464 62.2204
+S   59.2041 46.9288 62.3695
+S   59.1441 46.9970 62.4099
+S   59.1803 47.1693 62.4026
+S   59.2536 47.3387 62.3925
+S   59.2937 47.5426 62.3528
+S   59.3957 47.4903 62.3920
+S   59.4652 47.4006 62.4706
+S   59.5228 47.4185 62.6142
+S   59.5223 47.4576 62.7389
+S   59.4956 47.5103 62.9495
+S   59.4121 47.4706 63.1244
+S   59.3781 47.3797 63.1794
+S   59.3150 47.2965 63.1697
+S   59.2967 47.1966 63.2341
+S   59.3479 47.2021 63.2709
+S   59.3700 47.2521 63.4003
+S   59.4019 47.3772 63.5935
+S   59.4251 47.5660 63.8075
+S   59.3941 47.5510 64.0286
+S   59.3707 47.3774 64.2127
+S   59.1685 47.3610 64.3301
+S   58.9849 47.3824 64.3632
+S   58.8114 47.4769 64.3485
+S   58.5895 47.5387 64.2825
+S   58.3622 47.5383 64.1876
+S   58.1395 47.4394 64.0467
+S   57.9630 47.3215 64.0673
+S   57.8231 47.3577 64.1189
+S   57.6738 47.4355 64.1454
+S   57.6027 47.4402 64.1470
+S   57.6171 47.3629 64.1577
+S   57.5186 47.2585 64.1530
+S   57.4220 47.3141 64.2523
+S   57.4009 47.4112 64.3380
+S   57.3135 47.5773 64.4238
+S   57.2503 47.7280 64.4965
+S   57.1611 47.7546 64.6017
+S   57.0507 47.6004 64.7732
+S   57.0473 47.4267 64.9940
+S   57.0239 47.3185 65.2044
+S   57.0541 47.2577 65.4345
+S   57.1458 47.2019 65.6473
+S   57.1811 47.1190 65.8140
+S   57.0694 47.1504 65.8228
+S   57.1469 47.2271 65.7482
+S   57.3081 47.3731 65.6827
+S   57.4255 47.5133 65.7744
+S   57.5355 47.5926 65.9563
+S   57.6343 47.6482 66.1446
+S   57.7312 47.6904 66.3212
+S   57.9730 47.7251 66.6602
+S   58.2130 47.7968 66.8650
+S   58.4612 47.8591 66.9658
+S   58.6736 47.9402 66.9215
+S   58.8509 47.9993 66.8886
+S   58.9930 48.0304 66.8929
+S   59.1385 48.1962 66.9213
+S   59.1643 48.4392 66.9426
+S   59.1547 48.4773 66.8852
+S   59.0852 48.5607 66.8699
+S   58.9916 48.5760 66.9517
+S   58.7578 48.5545 67.0544
+S   58.7003 48.5597 67.1879
+S   58.6888 48.7254 67.3378
+S   58.6980 48.7591 67.4430
+S   58.7932 48.6196 67.6017
+S   58.7210 48.6072 67.7201
+S   58.6607 48.6737 67.7447
+S   58.6123 48.7933 67.7082
+S   58.5481 48.9223 67.7041
+S   58.4609 48.9014 67.7555
+S   58.3699 48.6958 67.8367
+S   58.2194 48.5076 67.9761
+S   58.1307 48.5020 68.1550
+S   58.0811 48.4896 68.2722
+S   58.0614 48.5413 68.4374
+S   58.0106 48.7483 68.6646

2b7a_ligand_native_411/MCpath6.xyz

@@ -0,0 +1,238 @@
+236
+236
+S   59.3469 46.8369 60.6619
+S   59.3297 46.8985 60.5611
+S   59.3875 46.9769 60.5248
+S   59.3897 46.9490 60.5489
+S   59.3671 46.8341 60.6749
+S   59.3931 46.7792 60.7370
+S   59.3927 46.7769 60.6507
+S   59.3815 46.7681 60.4959
+S   59.4707 46.7313 60.4184
+S   59.4969 46.7551 60.2956
+S   59.5437 46.7714 60.2339
+S   59.5944 46.8324 60.2699
+S   59.5129 46.8721 60.3555
+S   59.5116 46.7438 60.4437
+S   59.5128 46.6347 60.4070
+S   59.5228 46.5741 60.3380
+S   59.4648 46.5944 60.3140
+S   59.4264 46.5279 60.4264
+S   59.4813 46.5143 60.4971
+S   59.6509 46.5326 60.4617
+S   59.6102 46.5983 60.3004
+S   59.6049 46.6804 60.3313
+S   59.5573 46.7143 60.3667
+S   59.5270 46.6887 60.5151
+S   59.5368 46.6884 60.7035
+S   59.5274 46.7120 60.7292
+S   59.5102 46.6332 60.6730
+S   59.4621 46.6041 60.5317
+S   59.4317 46.5311 60.4393
+S   59.3919 46.4808 60.3584
+S   59.4263 46.5012 60.3427
+S   59.4858 46.4900 60.4106
+S   59.5146 46.4884 60.4996
+S   59.6090 46.5930 60.5620
+S   59.6415 46.6564 60.5115
+S   59.6882 46.5570 60.4321
+S   59.7055 46.6151 60.2980
+S   59.7265 46.6448 60.2976
+S   59.7704 46.7107 60.3578
+S   59.7345 46.7229 60.2805
+S   59.7101 46.6146 60.3359
+S   59.7318 46.6374 60.4328
+S   59.7238 46.7248 60.4833
+S   59.6125 46.7958 60.4613
+S   59.5004 46.6820 60.5093
+S   59.4387 46.6280 60.6155
+S   59.4963 46.5402 60.5607
+S   59.5918 46.5331 60.3666
+S   59.6304 46.4598 60.1283
+S   59.5606 46.3125 59.9941
+S   59.5461 46.1332 59.9732
+S   59.4452 46.1208 60.0384
+S   59.2406 46.2427 60.1342
+S   59.2153 46.3218 60.3354
+S   59.3463 46.3637 60.3681
+S   59.3674 46.4429 60.3684
+S   59.4877 46.5913 60.3092
+S   59.6790 46.5727 60.4259
+S   59.7443 46.5873 60.4345
+S   59.6465 46.6053 60.4861
+S   59.4796 46.5817 60.4177
+S   59.4248 46.5633 60.3023
+S   59.4362 46.6435 60.1852
+S   59.5299 46.7356 60.1959
+S   59.6385 46.7525 60.3341
+S   59.5658 46.7676 60.4912
+S   59.5281 46.8009 60.6055
+S   59.5555 46.7388 60.5878
+S   59.6391 46.5880 60.6131
+S   59.6542 46.4627 60.7328
+S   59.6269 46.5249 60.7309
+S   59.5305 46.7002 60.6597
+S   59.4485 46.7683 60.6142
+S   59.4182 46.7204 60.6128
+S   59.4020 46.5955 60.6246
+S   59.4608 46.4393 60.6741
+S   59.4306 46.3254 60.6718
+S   59.3925 46.2526 60.5860
+S   59.4661 46.1586 60.5586
+S   59.5258 46.2257 60.4218
+S   59.6169 46.3414 60.3523
+S   59.5766 46.3210 60.3979
+S   59.4391 46.4349 60.4971
+S   59.3166 46.6285 60.5735
+S   59.3428 46.6508 60.6821
+S   59.3687 46.6079 60.6817
+S   59.4354 46.5473 60.6696
+S   59.4798 46.5516 60.5962
+S   59.4643 46.6477 60.5447
+S   59.3872 46.5235 60.5544
+S   59.4396 46.4454 60.4733
+S   59.4504 46.5089 60.3471
+S   59.4189 46.5058 60.2789
+S   59.3528 46.4418 60.2762
+S   59.3216 46.5463 60.2173
+S   59.2439 46.4818 60.3171
+S   59.2969 46.4056 60.4174
+S   59.2453 46.3492 60.4525
+S   59.1121 46.3318 60.4393
+S   59.1185 46.3852 60.4537
+S   59.1996 46.5292 60.4766
+S   59.2525 46.6329 60.4740
+S   59.3253 46.5723 60.5105
+S   59.4246 46.5023 60.4721
+S   59.5083 46.4482 60.3726
+S   59.4855 46.3270 60.2984
+S   59.4339 46.2638 60.2528
+S   59.5085 46.2570 60.2709
+S   59.4686 46.3067 60.1306
+S   59.5509 46.4701 60.0742
+S   59.6563 46.4592 60.1906
+S   59.5582 46.3072 60.3335
+S   59.5663 46.1976 60.4126
+S   59.5697 46.2094 60.4968
+S   59.4963 46.3204 60.5845
+S   59.4598 46.3629 60.7469
+S   59.3529 46.3192 61.2043
+S   59.1412 46.5980 62.4702
+S   59.0622 47.1266 63.7040
+S   58.9367 47.7098 64.2707
+S   58.8721 47.9100 64.5144
+S   58.6673 48.0040 64.6433
+S   58.4422 47.9517 64.7208
+S   58.2654 47.9102 64.6051
+S   58.2359 47.9023 64.3355
+S   58.3058 47.8840 64.0883
+S   58.4363 47.8171 63.9528
+S   58.7115 47.8052 63.8132
+S   58.9069 47.7627 63.5928
+S   59.0791 47.7425 63.2827
+S   59.2388 47.8128 63.0586
+S   59.4586 47.7338 62.9593
+S   59.5722 47.6470 62.9774
+S   59.5824 47.5584 63.1134
+S   59.6394 47.4130 63.1644
+S   59.6718 47.3779 63.2168
+S   59.7076 47.4293 63.2287
+S   59.7023 47.4417 63.2746
+S   59.6747 47.4748 63.2558
+S   59.6523 47.4998 63.2895
+S   59.6757 47.5640 63.3093
+S   59.6428 47.5674 63.2673
+S   59.6552 47.5540 63.3030
+S   59.6495 47.4122 63.3967
+S   59.6244 47.3259 63.4730
+S   59.6523 47.2949 63.5630
+S   59.6160 47.4583 63.5608
+S   59.5650 47.6556 63.5349
+S   59.4910 47.7807 63.5321
+S   59.5193 47.7955 63.5990
+S   59.5331 47.7942 63.6050
+S   59.6412 47.7544 63.6083
+S   59.5325 47.6594 63.5776
+S   59.3871 47.6880 63.4272
+S   59.3113 47.6710 63.3127
+S   59.2817 47.5318 63.2533
+S   59.2724 47.4321 63.2583
+S   59.3892 47.3766 63.2392
+S   59.4745 47.3266 63.2005
+S   59.4870 47.3077 63.1915
+S   59.5574 47.4652 63.1787
+S   59.5952 47.4432 63.1617
+S   59.5827 47.4854 63.1163
+S   59.4703 47.4956 63.1794
+S   59.4406 47.5148 63.3184
+S   59.5165 47.5096 63.3564
+S   59.4877 47.5039 63.3750
+S   59.4633 47.5038 63.3997
+S   59.4642 47.4536 63.4580
+S   59.4633 47.4684 63.4952
+S   59.4403 47.4714 63.5539
+S   59.4334 47.4251 63.5380
+S   59.4728 47.4805 63.4865
+S   59.3474 47.4231 63.4590
+S   59.1958 47.4362 63.4080
+S   59.1404 47.4782 63.3291
+S   59.2293 47.4236 63.3695
+S   59.3053 47.3801 63.3881
+S   59.3551 47.3812 63.3702
+S   59.4171 47.4685 63.3201
+S   59.2131 47.5462 63.2336
+S   58.9966 47.5120 63.2691
+S   59.1210 47.5215 63.4398
+S   59.4021 47.5488 63.7072
+S   59.5102 47.4536 64.1831
+S   59.5667 47.4146 64.8898
+S   59.6013 47.5336 65.4974
+S   59.5910 47.6054 65.9290
+S   59.5658 47.6961 66.1028
+S   59.4988 47.8857 66.1677
+S   59.5348 48.0638 66.1918
+S   59.6014 48.2815 66.2072
+S   59.5967 48.5824 66.2190
+S   59.4901 48.7956 66.3559
+S   59.4263 48.8997 66.5721
+S   59.3654 48.9685 66.6696
+S   59.4674 49.0999 66.6681
+S   59.5918 49.1438 66.7611
+S   59.7533 49.2175 66.8983
+S   59.8335 49.3021 67.0837
+S   59.8173 49.4187 67.3364
+S   59.7048 49.5229 67.4680
+S   59.5796 49.6872 67.4658
+S   59.4487 49.7776 67.5311
+S   59.3875 49.8222 67.6882
+S   59.2863 49.7066 67.8772
+S   59.3958 49.6622 68.0427
+S   59.5691 49.6923 68.1558
+S   59.7872 49.7458 68.3109
+S   60.1428 49.8354 68.3941
+S   60.3857 49.8271 68.4835
+S   60.6280 49.8303 68.6485
+S   60.8199 49.9824 68.6419
+S   60.9125 49.9902 68.5530
+S   60.9805 49.9299 68.4880
+S   61.0688 49.9361 68.3853
+S   61.1451 49.8970 68.3344
+S   61.1726 49.8258 68.2323
+S   61.2013 49.6570 68.0823
+S   61.1652 49.4807 68.0656
+S   61.1123 49.3782 68.0318
+S   61.0222 49.3354 68.0361
+S   60.9681 49.2930 68.1944
+S   61.0174 49.3433 68.4140
+S   61.0564 49.3271 68.5192
+S   61.1340 49.1971 68.4117
+S   61.1087 49.1102 68.2816
+S   61.0383 49.1208 68.2455
+S   60.9655 49.1884 68.2769
+S   61.0038 49.2980 68.3360
+S   61.0083 49.2467 68.4681
+S   61.0325 49.2110 68.5767
+S   61.1757 49.2095 68.6894
+S   61.2530 49.3589 68.9308
+S   61.2223 49.5654 69.3038
+S   61.2049 49.5800 69.7238

2b7a_ligand_native_411/MCpath7.xyz

@@ -0,0 +1,147 @@
+145
+145
+S   59.3502 46.8997 60.9641
+S   59.3147 46.9021 60.8931
+S   59.3248 46.8783 60.7800
+S   59.3158 46.8450 60.6889
+S   59.2743 46.9107 60.5233
+S   59.2782 46.8608 60.4770
+S   59.3296 46.7121 60.5201
+S   59.3782 46.7825 60.5295
+S   59.4216 46.8269 60.5448
+S   59.3436 46.8092 60.5291
+S   59.3642 46.7321 60.5440
+S   59.3697 46.6493 60.4683
+S   59.4417 46.6149 60.3563
+S   59.5556 46.5838 60.2982
+S   59.6278 46.6551 60.2780
+S   59.7335 46.6770 60.3461
+S   59.7630 46.7011 60.3309
+S   59.7013 46.7133 60.3793
+S   59.5659 46.7133 60.5323
+S   59.4894 46.6873 60.6761
+S   59.4714 46.6422 60.7629
+S   59.4618 46.6074 60.7548
+S   59.3946 46.5668 60.7354
+S   59.5087 46.6456 60.6614
+S   59.6563 46.6992 60.5220
+S   59.7228 46.6611 60.4387
+S   59.6311 46.7006 60.4851
+S   59.4755 46.6768 60.5434
+S   59.3757 46.6005 60.4385
+S   59.5277 46.6204 60.3903
+S   59.6922 46.5963 60.3909
+S   59.7959 46.5147 60.3938
+S   59.7935 46.3833 60.2951
+S   59.7459 46.2443 60.2876
+S   59.7318 46.2839 60.2624
+S   59.6979 46.2945 60.3012
+S   59.6362 46.2604 60.4515
+S   59.5604 46.2100 60.5486
+S   59.5624 46.2740 60.5826
+S   59.4983 46.4073 60.5532
+S   59.4434 46.4646 60.5483
+S   59.4422 46.5545 60.5786
+S   59.4635 46.5505 60.6234
+S   59.5243 46.5489 60.5891
+S   59.5767 46.4551 60.5700
+S   59.4816 46.3198 60.5319
+S   59.4274 46.2223 60.5144
+S   59.3563 46.2236 60.4544
+S   59.4249 46.2503 60.3744
+S   59.3534 46.2938 60.2310
+S   59.3003 46.4550 60.2317
+S   59.4034 46.5039 60.3624
+S   59.4589 46.3969 60.4984
+S   59.5209 46.4443 60.4656
+S   59.5845 46.5551 60.4331
+S   59.6843 46.5017 60.4452
+S   59.7092 46.4471 60.5348
+S   59.6664 46.4839 60.7317
+S   59.4847 46.5156 60.8217
+S   59.3262 46.6091 61.2912
+S   59.3713 46.7836 62.1371
+S   59.4404 47.1026 62.8155
+S   59.3551 47.3560 63.1956
+S   59.2887 47.5427 63.3994
+S   59.4476 47.6535 63.5071
+S   59.4059 47.6971 63.4788
+S   59.3471 47.5514 63.4194
+S   59.3200 47.3031 63.2727
+S   59.2696 47.1457 62.9736
+S   59.2206 47.0329 62.7053
+S   59.1671 46.9006 62.6217
+S   59.0798 46.9160 62.7009
+S   58.9953 46.9662 62.8719
+S   59.0324 47.0215 62.9787
+S   59.1667 46.9090 63.0830
+S   59.2910 46.8774 63.1619
+S   59.3237 46.9191 63.1837
+S   59.3906 46.9821 63.1893
+S   59.4147 46.9475 63.2215
+S   59.3239 46.9023 63.2243
+S   59.2665 46.8778 63.1602
+S   59.1865 46.8157 62.9858
+S   59.3426 46.7119 62.7655
+S   59.5136 46.5080 62.5708
+S   59.6749 46.3706 62.3789
+S   59.7065 46.3566 62.2291
+S   59.5858 46.4494 62.1044
+S   59.4890 46.6793 62.0169
+S   59.5115 46.7306 62.0105
+S   59.4985 46.7839 62.0793
+S   59.5805 46.7658 62.2533
+S   59.6135 46.7992 62.4130
+S   59.5698 46.7964 62.6115
+S   59.5342 46.7488 62.8464
+S   59.5693 46.7214 63.1868
+S   59.6741 46.7335 63.4592
+S   59.6646 46.7312 63.6860
+S   59.6241 46.6490 63.9441
+S   59.6058 46.7514 64.1857
+S   59.5018 46.9489 64.3660
+S   59.4489 47.1577 64.4850
+S   59.4417 47.5126 64.6217
+S   59.5574 47.8121 64.7778
+S   59.5820 47.8292 64.8107
+S   59.5736 47.8479 64.7003
+S   59.5367 47.8372 64.5577
+S   59.4377 47.7473 64.5563
+S   59.3202 47.6598 64.6582
+S   59.1608 47.6916 64.6971
+S   59.0764 47.7854 64.7420
+S   59.0371 47.8177 64.8210
+S   59.0293 47.8480 64.9054
+S   59.0701 47.7893 64.9856
+S   59.1696 47.7998 64.9499
+S   59.2891 47.7260 65.0331
+S   59.3461 47.5979 65.0872
+S   59.3144 47.5465 65.1801
+S   59.2211 47.5709 65.2823
+S   59.1338 47.6147 65.4973
+S   59.0712 47.6703 65.7915
+S   59.0728 47.6877 66.0464
+S   58.9547 47.6148 66.3332
+S   58.7962 47.3939 66.5548
+S   58.5054 47.2662 66.7354
+S   58.2218 47.3829 66.8903
+S   58.0502 47.5262 66.9733
+S   58.0327 47.4964 67.0003
+S   58.0249 47.4748 66.9868
+S   57.9674 47.6001 67.0137
+S   57.8374 47.6333 67.0689
+S   57.6883 47.5575 67.0806
+S   57.5670 47.4672 67.1810
+S   57.4699 47.4718 67.2230
+S   57.4551 47.3991 67.1648
+S   57.4325 47.4200 67.1911
+S   57.4123 47.4966 67.1686
+S   57.3440 47.5965 67.1125
+S   57.3883 47.5105 67.0264
+S   57.3721 47.5195 67.0783
+S   57.2698 47.7105 67.1594
+S   57.1197 47.7914 67.3127
+S   57.0955 47.8141 67.4180
+S   57.2298 47.6405 67.5348
+S   57.3373 47.4743 67.6429
+S   57.4382 47.4174 67.7682

2b7a_ligand_native_411/MCpath8.xyz

@@ -0,0 +1,193 @@
+191
+191
+S   59.3799 46.8348 60.5652
+S   59.3156 46.8697 60.4853
+S   59.3604 46.8856 60.4882
+S   59.4046 46.8721 60.5927
+S   59.4431 46.8213 60.6811
+S   59.4442 46.7604 60.6391
+S   59.4651 46.6702 60.5413
+S   59.4671 46.6611 60.3952
+S   59.5116 46.6991 60.3356
+S   59.5865 46.7715 60.3625
+S   59.6473 46.8138 60.4418
+S   59.6488 46.8591 60.4374
+S   59.6228 46.9284 60.3661
+S   59.5137 46.9208 60.2731
+S   59.3405 46.8953 60.3300
+S   59.2875 46.7467 60.4809
+S   59.4043 46.6062 60.5840
+S   59.4388 46.6277 60.6267
+S   59.3171 46.5917 60.6293
+S   59.2226 46.4761 60.6342
+S   59.2323 46.4564 60.6145
+S   59.3228 46.6637 60.5865
+S   59.3977 46.8605 60.6369
+S   59.5559 47.0097 60.5598
+S   59.7894 47.1050 60.5749
+S   59.8582 47.3681 60.5762
+S   59.8424 47.4540 60.5463
+S   59.8216 47.5049 60.5765
+S   59.7710 47.5641 60.5820
+S   59.6158 47.6618 60.5627
+S   59.4654 47.6223 60.5212
+S   59.6691 47.5697 60.4863
+S   59.8138 47.6948 60.3229
+S   60.0745 47.6201 60.2085
+S   60.3650 47.5388 60.0993
+S   60.6719 47.4736 60.0846
+S   60.9449 47.3304 60.1041
+S   60.8733 47.1696 60.1523
+S   60.7340 47.2046 60.2594
+S   60.7176 47.3856 60.4370
+S   60.6420 47.4237 60.5413
+S   60.6060 47.5061 60.4984
+S   60.4883 47.7051 60.5512
+S   60.3761 47.7467 60.6075
+S   60.4702 47.6161 60.7198
+S   60.5905 47.5952 60.6839
+S   60.7352 47.5718 60.6257
+S   60.9496 47.5280 60.5408
+S   61.1544 47.3390 60.5662
+S   61.1608 47.1791 60.5014
+S   61.0744 47.1208 60.4288
+S   61.0936 47.1590 60.3747
+S   61.1715 47.3205 60.3855
+S   61.2757 47.3741 60.4599
+S   61.2714 47.3940 60.5084
+S   61.2261 47.4995 60.4725
+S   61.2417 47.4879 60.4686
+S   61.3083 47.4496 60.5150
+S   61.3851 47.4739 60.5383
+S   61.3950 47.6049 60.4502
+S   61.4918 47.4924 60.3906
+S   61.4854 47.3071 60.3888
+S   61.2676 47.2695 60.3375
+S   61.2256 47.2415 60.3093
+S   61.3143 47.3976 60.2523
+S   61.4302 47.5362 60.2522
+S   61.4621 47.5307 60.2680
+S   61.4633 47.5766 60.2607
+S   61.4298 47.6239 60.3347
+S   61.3961 47.5866 60.4187
+S   61.3446 47.4361 60.3881
+S   61.4460 47.2832 60.3631
+S   61.5223 47.3826 60.4661
+S   61.5862 47.5198 60.6506
+S   61.5784 47.6316 60.6792
+S   61.5500 47.6419 60.6890
+S   61.5174 47.5520 60.5667
+S   61.5365 47.2830 60.4516
+S   61.5596 47.2985 60.3799
+S   61.4671 47.4349 60.3565
+S   61.3888 47.4876 60.3685
+S   61.4248 47.5379 60.3911
+S   61.4271 47.5584 60.4211
+S   61.4000 47.5139 60.4265
+S   61.2913 47.4226 60.3607
+S   61.2959 47.4489 60.2564
+S   61.4286 47.5468 60.1999
+S   61.5500 47.4860 60.3071
+S   61.5668 47.5543 60.4187
+S   61.6045 47.5629 60.5492
+S   61.5811 47.6725 60.6123
+S   61.4825 47.6275 60.5169
+S   61.3761 47.4174 60.5475
+S   61.3657 47.4321 60.5697
+S   61.4129 47.4100 60.5858
+S   61.4385 47.4369 60.6030
+S   61.5352 47.4986 60.6084
+S   61.5640 47.5292 60.5530
+S   61.5075 47.5382 60.4527
+S   61.4700 47.5364 60.3561
+S   61.4797 47.5425 60.2429
+S   61.5832 47.6821 60.1911
+S   61.6463 47.6431 60.2162
+S   61.5917 47.4847 60.3510
+S   61.5183 47.4964 60.4743
+S   61.5690 47.4911 60.5387
+S   61.6979 47.6026 60.5367
+S   61.7330 47.5610 60.5831
+S   61.5855 47.6083 60.6962
+S   61.4775 47.6572 60.8945
+S   61.3304 47.6648 61.7080
+S   61.1348 47.6614 62.5027
+S   60.8379 47.7028 63.0196
+S   60.5200 47.7318 63.2247
+S   60.1648 47.7944 63.2410
+S   59.9212 47.7853 63.2537
+S   59.7647 47.6468 63.2293
+S   59.5628 47.4524 63.0950
+S   59.3800 47.2905 62.8586
+S   59.3042 47.3002 62.5860
+S   59.3453 47.2846 62.4506
+S   59.3286 47.2735 62.4098
+S   59.3217 47.1805 62.4802
+S   59.2540 47.0784 62.6114
+S   59.2860 47.1110 62.7473
+S   59.2615 47.1846 62.8021
+S   59.1949 47.1940 62.7189
+S   59.1858 47.4084 62.7083
+S   59.2038 47.5586 62.8461
+S   59.1580 47.6982 63.0066
+S   59.1194 47.7991 63.1778
+S   59.0612 47.8042 63.4380
+S   59.0554 47.8690 63.5991
+S   58.9628 47.8354 63.7178
+S   58.8262 47.7865 63.7759
+S   58.7827 47.7290 63.8699
+S   58.7832 47.6211 63.8711
+S   58.7178 47.5146 63.8027
+S   58.6301 47.4790 63.7622
+S   58.5476 47.4127 63.6293
+S   58.4459 47.4036 63.4923
+S   58.2503 47.4648 63.3600
+S   58.0856 47.4607 63.3027
+S   57.9532 47.3418 63.3425
+S   57.8328 47.2556 63.3333
+S   57.5615 47.2643 63.2449
+S   57.2507 47.2672 63.1713
+S   56.8486 47.1682 63.1617
+S   56.4024 46.9657 63.1057
+S   56.0038 46.7180 63.0372
+S   55.6913 46.4585 63.0674
+S   55.4972 46.2388 63.1762
+S   55.4521 46.2344 63.2640
+S   55.5380 46.1610 63.2557
+S   55.5765 46.0242 63.1611
+S   55.4772 45.9800 63.0350
+S   55.4874 45.9314 62.9920
+S   55.5198 45.9034 63.0574
+S   55.4180 45.8450 63.1531
+S   55.3961 45.7732 63.2048
+S   55.3620 45.7256 63.2844
+S   55.2785 45.6493 63.4429
+S   55.1972 45.6048 63.5945
+S   55.1504 45.6941 63.8286
+S   55.1224 45.7641 64.0373
+S   55.0078 45.8489 64.2041
+S   55.0865 45.8468 64.3709
+S   55.2293 45.8635 64.4634
+S   55.3474 45.8223 64.6524
+S   55.4759 45.7615 64.8281
+S   55.4470 45.7184 64.9251
+S   55.4257 45.8198 65.0538
+S   55.4385 45.9070 65.1354
+S   55.4475 46.0457 65.1733
+S   55.4653 46.1020 65.2043
+S   55.6388 46.2090 65.2429
+S   55.7041 46.3790 65.3092
+S   55.7404 46.6888 65.3129
+S   55.8174 46.9370 65.3560
+S   55.8989 47.0744 65.4704
+S   55.8628 47.2319 65.5126
+S   55.8538 47.3228 65.5336
+S   55.8046 47.3028 65.6410
+S   55.7461 47.2374 65.7823
+S   55.7158 47.1729 65.8765
+S   55.7373 47.2174 65.9185
+S   55.6333 47.3619 66.0637
+S   55.5718 47.3668 66.2544
+S   55.5890 47.3470 66.3832
+S   55.6219 47.3653 66.6232
+S   55.4980 47.4691 66.9023