Datasets:

SZBL-IDEA
/

MD

ArXiv:

bgalang commited on May 22, 2025

Commit

9672787

verified ·

1 Parent(s): 1c9acb2

Upload folder using huggingface_hub

Browse files

This view is limited to 50 files because it contains too many changes. See raw diff

Files changed (50) hide show

.gitattributes +50 -0
2e27_ligand_native_112/MCpath1.xyz +87 -0
2e27_ligand_native_112/MCpath10.xyz +141 -0
2e27_ligand_native_112/MCpath11.xyz +85 -0
2e27_ligand_native_112/MCpath12.xyz +81 -0
2e27_ligand_native_112/MCpath13.xyz +76 -0
2e27_ligand_native_112/MCpath14.xyz +87 -0
2e27_ligand_native_112/MCpath15.xyz +82 -0
2e27_ligand_native_112/MCpath16.xyz +110 -0
2e27_ligand_native_112/MCpath17.xyz +97 -0
2e27_ligand_native_112/MCpath18.xyz +97 -0
2e27_ligand_native_112/MCpath19.xyz +91 -0
2e27_ligand_native_112/MCpath2.xyz +106 -0
2e27_ligand_native_112/MCpath20.xyz +128 -0
2e27_ligand_native_112/MCpath21.xyz +120 -0
2e27_ligand_native_112/MCpath22.xyz +91 -0
2e27_ligand_native_112/MCpath23.xyz +75 -0
2e27_ligand_native_112/MCpath24.xyz +97 -0
2e27_ligand_native_112/MCpath25.xyz +121 -0
2e27_ligand_native_112/MCpath26.xyz +96 -0
2e27_ligand_native_112/MCpath27.xyz +84 -0
2e27_ligand_native_112/MCpath28.xyz +104 -0
2e27_ligand_native_112/MCpath29.xyz +77 -0
2e27_ligand_native_112/MCpath3.xyz +72 -0
2e27_ligand_native_112/MCpath30.xyz +59 -0
2e27_ligand_native_112/MCpath31.xyz +157 -0
2e27_ligand_native_112/MCpath32.xyz +106 -0
2e27_ligand_native_112/MCpath33.xyz +105 -0
2e27_ligand_native_112/MCpath34.xyz +81 -0
2e27_ligand_native_112/MCpath35.xyz +78 -0
2e27_ligand_native_112/MCpath36.xyz +90 -0
2e27_ligand_native_112/MCpath37.xyz +61 -0
2e27_ligand_native_112/MCpath38.xyz +115 -0
2e27_ligand_native_112/MCpath39.xyz +118 -0
2e27_ligand_native_112/MCpath4.xyz +88 -0
2e27_ligand_native_112/MCpath40.xyz +127 -0
2e27_ligand_native_112/MCpath41.xyz +92 -0
2e27_ligand_native_112/MCpath42.xyz +69 -0
2e27_ligand_native_112/MCpath43.xyz +103 -0
2e27_ligand_native_112/MCpath44.xyz +81 -0
2e27_ligand_native_112/MCpath45.xyz +102 -0
2e27_ligand_native_112/MCpath46.xyz +83 -0
2e27_ligand_native_112/MCpath47.xyz +91 -0
2e27_ligand_native_112/MCpath48.xyz +89 -0
2e27_ligand_native_112/MCpath49.xyz +87 -0
2e27_ligand_native_112/MCpath5.xyz +100 -0
2e27_ligand_native_112/MCpath50.xyz +78 -0
2e27_ligand_native_112/MCpath6.xyz +90 -0
2e27_ligand_native_112/MCpath7.xyz +139 -0
2e27_ligand_native_112/MCpath8.xyz +95 -0

.gitattributes CHANGED Viewed

@@ -5017,3 +5017,53 @@
 2bpx_ligand_native_786/Pro_lig7.h5md filter=lfs diff=lfs merge=lfs -text
 2bpx_ligand_native_786/Pro_lig8.h5md filter=lfs diff=lfs merge=lfs -text
 2bpx_ligand_native_786/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text

 2bpx_ligand_native_786/Pro_lig7.h5md filter=lfs diff=lfs merge=lfs -text
 2bpx_ligand_native_786/Pro_lig8.h5md filter=lfs diff=lfs merge=lfs -text
 2bpx_ligand_native_786/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text
+2e27_ligand_native_112/Pro_lig1.h5md filter=lfs diff=lfs merge=lfs -text
+2e27_ligand_native_112/Pro_lig10.h5md filter=lfs diff=lfs merge=lfs -text
+2e27_ligand_native_112/Pro_lig11.h5md filter=lfs diff=lfs merge=lfs -text
+2e27_ligand_native_112/Pro_lig12.h5md filter=lfs diff=lfs merge=lfs -text
+2e27_ligand_native_112/Pro_lig13.h5md filter=lfs diff=lfs merge=lfs -text
+2e27_ligand_native_112/Pro_lig14.h5md filter=lfs diff=lfs merge=lfs -text
+2e27_ligand_native_112/Pro_lig15.h5md filter=lfs diff=lfs merge=lfs -text
+2e27_ligand_native_112/Pro_lig16.h5md filter=lfs diff=lfs merge=lfs -text
+2e27_ligand_native_112/Pro_lig17.h5md filter=lfs diff=lfs merge=lfs -text
+2e27_ligand_native_112/Pro_lig18.h5md filter=lfs diff=lfs merge=lfs -text
+2e27_ligand_native_112/Pro_lig19.h5md filter=lfs diff=lfs merge=lfs -text
+2e27_ligand_native_112/Pro_lig2.h5md filter=lfs diff=lfs merge=lfs -text
+2e27_ligand_native_112/Pro_lig20.h5md filter=lfs diff=lfs merge=lfs -text
+2e27_ligand_native_112/Pro_lig21.h5md filter=lfs diff=lfs merge=lfs -text
+2e27_ligand_native_112/Pro_lig22.h5md filter=lfs diff=lfs merge=lfs -text
+2e27_ligand_native_112/Pro_lig23.h5md filter=lfs diff=lfs merge=lfs -text
+2e27_ligand_native_112/Pro_lig24.h5md filter=lfs diff=lfs merge=lfs -text
+2e27_ligand_native_112/Pro_lig25.h5md filter=lfs diff=lfs merge=lfs -text
+2e27_ligand_native_112/Pro_lig26.h5md filter=lfs diff=lfs merge=lfs -text
+2e27_ligand_native_112/Pro_lig27.h5md filter=lfs diff=lfs merge=lfs -text
+2e27_ligand_native_112/Pro_lig28.h5md filter=lfs diff=lfs merge=lfs -text
+2e27_ligand_native_112/Pro_lig29.h5md filter=lfs diff=lfs merge=lfs -text
+2e27_ligand_native_112/Pro_lig3.h5md filter=lfs diff=lfs merge=lfs -text
+2e27_ligand_native_112/Pro_lig30.h5md filter=lfs diff=lfs merge=lfs -text
+2e27_ligand_native_112/Pro_lig31.h5md filter=lfs diff=lfs merge=lfs -text
+2e27_ligand_native_112/Pro_lig32.h5md filter=lfs diff=lfs merge=lfs -text
+2e27_ligand_native_112/Pro_lig33.h5md filter=lfs diff=lfs merge=lfs -text
+2e27_ligand_native_112/Pro_lig34.h5md filter=lfs diff=lfs merge=lfs -text
+2e27_ligand_native_112/Pro_lig35.h5md filter=lfs diff=lfs merge=lfs -text
+2e27_ligand_native_112/Pro_lig36.h5md filter=lfs diff=lfs merge=lfs -text
+2e27_ligand_native_112/Pro_lig37.h5md filter=lfs diff=lfs merge=lfs -text
+2e27_ligand_native_112/Pro_lig38.h5md filter=lfs diff=lfs merge=lfs -text
+2e27_ligand_native_112/Pro_lig39.h5md filter=lfs diff=lfs merge=lfs -text
+2e27_ligand_native_112/Pro_lig4.h5md filter=lfs diff=lfs merge=lfs -text
+2e27_ligand_native_112/Pro_lig40.h5md filter=lfs diff=lfs merge=lfs -text
+2e27_ligand_native_112/Pro_lig41.h5md filter=lfs diff=lfs merge=lfs -text
+2e27_ligand_native_112/Pro_lig42.h5md filter=lfs diff=lfs merge=lfs -text
+2e27_ligand_native_112/Pro_lig43.h5md filter=lfs diff=lfs merge=lfs -text
+2e27_ligand_native_112/Pro_lig44.h5md filter=lfs diff=lfs merge=lfs -text
+2e27_ligand_native_112/Pro_lig45.h5md filter=lfs diff=lfs merge=lfs -text
+2e27_ligand_native_112/Pro_lig46.h5md filter=lfs diff=lfs merge=lfs -text
+2e27_ligand_native_112/Pro_lig47.h5md filter=lfs diff=lfs merge=lfs -text
+2e27_ligand_native_112/Pro_lig48.h5md filter=lfs diff=lfs merge=lfs -text
+2e27_ligand_native_112/Pro_lig49.h5md filter=lfs diff=lfs merge=lfs -text
+2e27_ligand_native_112/Pro_lig5.h5md filter=lfs diff=lfs merge=lfs -text
+2e27_ligand_native_112/Pro_lig50.h5md filter=lfs diff=lfs merge=lfs -text
+2e27_ligand_native_112/Pro_lig6.h5md filter=lfs diff=lfs merge=lfs -text
+2e27_ligand_native_112/Pro_lig7.h5md filter=lfs diff=lfs merge=lfs -text
+2e27_ligand_native_112/Pro_lig8.h5md filter=lfs diff=lfs merge=lfs -text
+2e27_ligand_native_112/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text

2e27_ligand_native_112/MCpath1.xyz ADDED Viewed

	@@ -0,0 +1,87 @@

+85
+85
+S   44.0952 46.1459 67.1017
+S   44.2115 46.1070 67.0829
+S   44.2496 46.1863 67.0699
+S   44.2485 46.3199 67.0838
+S   44.1980 46.4641 67.1538
+S   44.2036 46.5255 67.1366
+S   44.3011 46.6493 67.0595
+S   44.4106 46.6939 67.0382
+S   44.4613 46.7648 67.1247
+S   44.5264 46.7512 67.2106
+S   44.5983 46.7236 67.3416
+S   44.6191 46.7669 67.4483
+S   44.6245 46.8147 67.3746
+S   44.5285 46.7988 67.4316
+S   44.4643 46.7456 67.4833
+S   44.4035 46.7038 67.5033
+S   44.4148 46.6515 67.5780
+S   44.4622 46.7077 67.5989
+S   44.5282 46.6843 67.7049
+S   44.5358 46.7626 67.8603
+S   44.6077 46.8447 68.0650
+S   44.6440 46.9091 68.2935
+S   44.7470 46.8620 68.4096
+S   44.8333 46.8142 68.5288
+S   44.8712 46.7786 68.6866
+S   44.7905 46.7573 68.7318
+S   44.7415 46.7196 68.7366
+S   44.7357 46.6401 68.7314
+S   44.6122 46.4860 68.6869
+S   44.5985 46.3222 68.7304
+S   44.6703 46.1394 68.7952
+S   44.6286 46.1125 68.8755
+S   44.5470 46.1379 69.0959
+S   44.5663 46.2400 69.3860
+S   44.6839 46.2680 69.5846
+S   44.7604 46.3183 69.7242
+S   44.7556 46.4932 69.7174
+S   44.7856 46.7086 69.6174
+S   44.9328 46.8213 69.6422
+S   45.0769 46.9412 69.7301
+S   45.1789 46.8746 69.8243
+S   45.3056 46.8309 69.9141
+S   45.4041 46.8026 70.0014
+S   45.5083 46.8405 70.1701
+S   45.6128 46.9476 70.3471
+S   45.6999 46.9746 70.4285
+S   45.7811 46.8775 70.4736
+S   45.7658 46.7096 70.5999
+S   45.7258 46.6006 70.5870
+S   45.7260 46.6397 70.5713
+S   45.7282 46.5722 70.6363
+S   45.4552 46.6377 70.7291
+S   45.2202 46.6796 70.9664
+S   45.0127 46.7297 71.1838
+S   44.7812 46.7744 71.2568
+S   44.5818 46.7045 71.3635
+S   44.4182 46.8089 71.4821
+S   44.3062 46.8649 71.6407
+S   44.2670 46.9009 71.6926
+S   44.2496 46.9416 71.6628
+S   44.2936 46.9944 71.7449
+S   44.3481 46.9789 71.7998
+S   44.3888 46.9450 71.8775
+S   44.3893 46.8668 71.9563
+S   44.3497 46.7395 72.0899
+S   44.3625 46.6800 72.2620
+S   44.3027 46.7095 72.3302
+S   44.2775 46.7139 72.5722
+S   44.3193 46.7187 72.7836
+S   44.3094 46.6961 72.8433
+S   44.2996 46.5807 72.7809
+S   44.3074 46.4321 72.6614
+S   44.3229 46.3615 72.5759
+S   44.3548 46.3810 72.4537
+S   44.5079 46.3031 72.3379
+S   44.5498 46.2697 72.2784
+S   44.5953 46.2107 72.3508
+S   44.6015 46.1736 72.4650
+S   44.5391 46.2361 72.5241
+S   44.4322 46.3474 72.5982
+S   44.3877 46.3685 72.6848
+S   44.3462 46.3476 72.8083
+S   44.2593 46.3145 73.0424
+S   44.2455 46.3750 73.3888
+S   44.2855 46.4852 73.7310

2e27_ligand_native_112/MCpath10.xyz ADDED Viewed

	@@ -0,0 +1,141 @@

+139
+139
+S   44.0252 46.1952 67.0523
+S   44.1457 46.2268 67.0850
+S   44.1700 46.3285 67.1041
+S   44.1936 46.4174 67.0482
+S   44.1981 46.4407 67.0875
+S   44.1542 46.4925 67.1438
+S   44.1070 46.5164 67.2778
+S   44.0710 46.4505 67.4189
+S   44.0181 46.4366 67.5163
+S   43.8549 46.5477 67.5551
+S   43.7799 46.6041 67.4665
+S   43.7347 46.5993 67.4915
+S   43.7699 46.4586 67.4924
+S   43.8175 46.4191 67.3484
+S   43.8391 46.4040 67.2606
+S   43.8450 46.4332 67.2235
+S   43.8359 46.3488 67.2264
+S   43.7340 46.2279 67.1981
+S   43.7226 46.2208 67.2539
+S   43.8471 46.1707 67.3387
+S   43.8037 46.2247 67.4160
+S   43.7056 46.3185 67.3529
+S   43.6082 46.4401 67.3118
+S   43.6037 46.4219 67.2979
+S   43.5751 46.4424 67.4057
+S   43.5904 46.4223 67.6157
+S   43.5456 46.3879 67.7055
+S   43.4583 46.4291 67.7913
+S   43.4589 46.5093 67.8821
+S   43.4729 46.4886 68.0139
+S   43.6067 46.4235 68.0740
+S   43.7260 46.3819 68.1955
+S   43.7675 46.3616 68.3717
+S   43.7831 46.2793 68.6043
+S   43.8737 46.1332 68.8432
+S   44.0095 46.0426 69.1510
+S   44.0890 46.1103 69.3954
+S   44.1305 46.3096 69.4088
+S   44.3546 46.5141 69.4323
+S   44.5612 46.6753 69.4885
+S   44.7792 46.8117 69.6713
+S   45.0002 47.1125 69.7181
+S   45.1573 47.3977 69.7359
+S   45.1799 47.4182 69.7968
+S   45.0655 47.3545 69.7883
+S   44.9503 47.3341 69.7562
+S   44.9167 47.2432 69.7542
+S   44.9515 47.1357 69.7757
+S   45.0100 47.0865 69.7796
+S   45.0575 47.0617 69.7128
+S   45.2228 47.0186 69.5999
+S   45.3963 47.0210 69.4492
+S   45.4544 46.9246 69.2816
+S   45.5836 46.7922 69.0958
+S   45.8218 46.6958 68.9337
+S   46.0549 46.5652 68.7408
+S   46.2720 46.5678 68.6564
+S   46.4328 46.6340 68.5932
+S   46.5241 46.6559 68.5412
+S   46.5293 46.6496 68.4917
+S   46.4654 46.7237 68.3979
+S   46.3682 46.7230 68.3067
+S   46.3510 46.6943 68.2016
+S   46.3534 46.7842 68.0782
+S   46.3052 46.8991 67.9625
+S   46.3008 46.9719 67.7701
+S   46.2399 47.1130 67.6343
+S   46.2528 47.3131 67.5312
+S   46.2824 47.4071 67.3787
+S   46.2193 47.4540 67.2612
+S   46.0900 47.4407 67.2421
+S   46.0256 47.2831 67.2512
+S   45.9611 47.2580 67.2744
+S   45.8168 47.3199 67.3233
+S   45.7102 47.3119 67.3603
+S   45.7558 47.3318 67.3295
+S   45.7681 47.3543 67.2460
+S   45.4694 47.4522 67.2641
+S   45.2967 47.5310 67.3482
+S   45.2555 47.5004 67.4672
+S   45.3039 47.5826 67.4270
+S   45.3976 47.7367 67.2261
+S   45.4999 47.8499 67.0784
+S   45.6228 47.9845 67.0415
+S   45.6508 48.1480 67.0607
+S   45.6789 48.3049 67.1900
+S   45.6634 48.3746 67.3247
+S   45.6303 48.4528 67.5247
+S   45.7413 48.5242 67.6102
+S   45.8537 48.5355 67.5266
+S   45.9263 48.6675 67.4699
+S   45.9653 48.8029 67.5659
+S   45.9942 48.8431 67.8274
+S   45.9669 48.8061 68.1831
+S   45.8499 48.7818 68.6579
+S   45.7104 48.7696 68.9311
+S   45.6421 48.7482 68.9789
+S   45.6680 48.8574 68.8827
+S   45.7870 49.0185 68.7822
+S   45.7839 49.1161 68.8400
+S   45.7820 49.0027 69.0878
+S   45.7233 48.8720 69.2741
+S   45.7917 48.8692 69.4275
+S   45.8146 48.9060 69.5747
+S   45.8795 48.7805 69.7734
+S   45.9583 48.6134 70.0125
+S   45.9739 48.4867 70.2564
+S   45.9801 48.4869 70.4607
+S   45.9040 48.4380 70.7546
+S   45.8512 48.2911 70.9900
+S   45.7799 48.1396 71.1664
+S   45.6486 48.0044 71.3622
+S   45.4983 47.8450 71.4726
+S   45.4324 47.6921 71.6181
+S   45.4658 47.5038 71.6866
+S   45.5729 47.2090 71.6570
+S   45.5357 47.1024 71.5943
+S   45.4644 47.1144 71.5913
+S   45.3605 47.1088 71.5529
+S   45.2048 47.1345 71.5550
+S   45.0111 47.1639 71.6015
+S   44.9384 47.0614 71.7153
+S   44.9021 46.9378 71.8539
+S   44.8449 46.8293 71.9482
+S   44.6476 46.7045 71.9993
+S   44.3824 46.5765 72.0603
+S   44.1293 46.4294 72.1743
+S   43.9034 46.2411 72.3085
+S   43.7038 46.0513 72.2836
+S   43.6165 45.8266 72.2181
+S   43.7302 45.5890 72.2468
+S   43.7902 45.5010 72.1290
+S   43.8096 45.4420 72.0235
+S   43.8363 45.4652 72.0118
+S   43.8010 45.5490 72.0144
+S   43.7705 45.5427 72.0165
+S   43.7386 45.4273 72.0459
+S   43.6708 45.2142 72.0674
+S   43.5788 45.0657 72.1570

2e27_ligand_native_112/MCpath11.xyz ADDED Viewed

	@@ -0,0 +1,85 @@

+83
+83
+S   44.2486 46.3155 66.9113
+S   44.1971 46.2475 67.0051
+S   44.1409 46.2107 67.0783
+S   44.1860 46.2304 67.1673
+S   44.1519 46.2648 67.2416
+S   44.1751 46.2952 67.3145
+S   44.2687 46.4210 67.2456
+S   44.3750 46.5214 67.2228
+S   44.4656 46.5865 67.2532
+S   44.5846 46.7370 67.2085
+S   44.6218 46.8625 67.1968
+S   44.5748 46.8610 67.2604
+S   44.4791 46.8653 67.3251
+S   44.4668 46.7899 67.4125
+S   44.5109 46.6937 67.4963
+S   44.5416 46.5558 67.5119
+S   44.4906 46.5948 67.5698
+S   44.4981 46.7284 67.6824
+S   44.6458 46.8452 67.7961
+S   44.7457 46.8503 67.9754
+S   44.8819 46.7232 68.1215
+S   45.0027 46.6945 68.3334
+S   44.9848 46.7837 68.5167
+S   44.9339 46.7899 68.7549
+S   44.9456 46.7653 68.8530
+S   45.0688 46.8192 68.9659
+S   45.1746 46.9050 69.0109
+S   45.2960 46.8920 69.0708
+S   45.4007 46.7971 69.0454
+S   45.5131 46.7169 69.1352
+S   45.6104 46.7783 69.2502
+S   45.6741 46.8765 69.2839
+S   45.7162 46.9236 69.3394
+S   45.7041 46.9939 69.5187
+S   45.7815 47.0425 69.7903
+S   45.7590 47.2885 69.8830
+S   45.6488 47.4485 69.9106
+S   45.6698 47.4452 70.0010
+S   45.6437 47.4566 70.1369
+S   45.6311 47.5745 70.3097
+S   45.6121 47.6809 70.5094
+S   45.4204 47.7903 70.6429
+S   45.3151 47.8116 70.7717
+S   45.1846 47.8775 70.7276
+S   45.1951 47.9242 70.7312
+S   45.1644 47.8798 70.8393
+S   45.0996 47.8342 71.0045
+S   45.1232 47.7419 71.2120
+S   45.1101 47.7849 71.3710
+S   45.2389 47.8183 71.5232
+S   45.3876 47.9380 71.6292
+S   45.4807 48.0572 71.6180
+S   45.5711 48.2195 71.6059
+S   45.5557 48.3838 71.6562
+S   45.5747 48.4537 71.7990
+S   45.6290 48.5241 71.9617
+S   45.6835 48.5503 72.2070
+S   45.6565 48.6195 72.3659
+S   45.6826 48.6931 72.4619
+S   45.6200 48.8440 72.6031
+S   45.5508 48.8110 72.8337
+S   45.4099 48.7303 73.0550
+S   45.2275 48.6622 73.1208
+S   45.0807 48.5364 73.1768
+S   44.9155 48.4760 73.2921
+S   44.7451 48.4386 73.3988
+S   44.4016 48.4379 73.4881
+S   44.0920 48.4118 73.5649
+S   43.9821 48.3798 73.6871
+S   43.8885 48.4408 73.6329
+S   43.7884 48.4543 73.4882
+S   43.6832 48.4676 73.4236
+S   43.6437 48.4792 73.3738
+S   43.5507 48.5172 73.3576
+S   43.4604 48.5225 73.2993
+S   43.3946 48.4560 73.2468
+S   43.3099 48.3489 73.2020
+S   43.2489 48.2472 73.2483
+S   43.1993 48.1764 73.2835
+S   43.0391 48.2161 73.3187
+S   42.8440 48.3429 73.3843
+S   42.7638 48.3383 73.5389
+S   42.7505 48.3171 73.7373

2e27_ligand_native_112/MCpath12.xyz ADDED Viewed

	@@ -0,0 +1,81 @@

+79
+79
+S   44.2480 46.1961 66.8829
+S   44.2051 46.3280 66.9644
+S   44.1588 46.4322 67.0494
+S   44.1391 46.5721 67.1042
+S   44.1422 46.6617 67.1804
+S   44.2466 46.5862 67.1971
+S   44.2739 46.5369 67.2284
+S   44.2817 46.4903 67.1635
+S   44.3500 46.4523 67.0802
+S   44.3385 46.4602 66.9997
+S   44.3816 46.4956 66.9910
+S   44.3456 46.5736 67.0686
+S   44.2715 46.6533 67.2357
+S   44.3052 46.6586 67.4106
+S   44.4183 46.5450 67.4765
+S   44.4873 46.4649 67.3834
+S   44.4589 46.4586 67.4055
+S   44.5085 46.4861 67.4838
+S   44.5111 46.4668 67.5786
+S   44.5826 46.4922 67.5883
+S   44.6977 46.5259 67.5989
+S   44.7138 46.5899 67.6122
+S   44.6676 46.6216 67.6218
+S   44.5707 46.5932 67.6051
+S   44.5170 46.5674 67.5704
+S   44.5490 46.6014 67.6044
+S   44.6492 46.5278 67.6678
+S   44.6536 46.4818 67.8019
+S   44.6971 46.4549 68.0505
+S   44.7744 46.5866 68.4059
+S   44.8423 46.7799 68.7907
+S   44.8346 46.8920 68.9949
+S   44.7666 46.8866 69.0940
+S   44.7590 46.8817 69.1417
+S   44.8239 46.9462 69.1748
+S   44.8473 46.9933 69.1380
+S   44.8961 46.9839 69.0820
+S   44.9191 46.9668 69.0851
+S   44.8312 46.9141 69.0995
+S   44.8284 46.7300 69.1744
+S   44.8284 46.5742 69.3046
+S   44.7256 46.4404 69.4561
+S   44.7566 46.4002 69.7355
+S   44.7419 46.4973 70.0365
+S   44.7123 46.6464 70.2590
+S   44.7201 46.8423 70.4615
+S   44.7739 46.9299 70.5916
+S   44.8099 46.8631 70.6884
+S   44.8466 46.8426 70.6628
+S   44.8226 46.9816 70.6895
+S   44.6706 47.1022 70.8344
+S   44.5552 47.1816 70.9861
+S   44.5212 47.3380 71.1961
+S   44.4802 47.5251 71.3842
+S   44.4445 47.7188 71.6077
+S   44.4467 47.7092 71.8031
+S   44.4349 47.7166 72.0151
+S   44.4566 47.8290 72.2735
+S   44.5275 47.9097 72.5426
+S   44.5599 47.8272 72.8063
+S   44.5130 47.7556 72.9168
+S   44.5046 47.8850 72.9969
+S   44.4596 48.1354 73.0099
+S   44.4081 48.4694 73.0784
+S   44.4516 48.7911 73.2261
+S   44.5517 49.0302 73.4036
+S   44.7090 49.1895 73.6181
+S   44.7806 49.2450 73.8629
+S   44.8327 49.3133 73.9604
+S   44.8712 49.4368 74.1235
+S   44.9768 49.5313 74.2380
+S   44.9638 49.6227 74.2675
+S   44.9424 49.7015 74.2457
+S   44.9033 49.6937 74.1990
+S   44.7824 49.6644 74.2524
+S   44.5700 49.5575 74.3318
+S   44.3340 49.4705 74.3682
+S   44.2220 49.5356 74.4514
+S   44.1176 49.4946 74.6372

2e27_ligand_native_112/MCpath13.xyz ADDED Viewed

	@@ -0,0 +1,76 @@

+74
+74
+S   44.1541 46.1470 67.0307
+S   44.0810 46.1965 67.0215
+S   44.0574 46.3003 66.9629
+S   44.0676 46.3601 66.8970
+S   44.1428 46.4055 66.9300
+S   44.1555 46.4887 67.0655
+S   44.1781 46.5565 67.0989
+S   44.2082 46.5477 67.1016
+S   44.2852 46.5050 67.1022
+S   44.3820 46.5426 67.1537
+S   44.4109 46.5753 67.1715
+S   44.4906 46.5916 67.2771
+S   44.5747 46.6495 67.4165
+S   44.6186 46.7984 67.5033
+S   44.6352 46.8555 67.4588
+S   44.6699 46.8072 67.4706
+S   44.7368 46.7347 67.4646
+S   44.7766 46.7612 67.4429
+S   44.6313 46.7540 67.4398
+S   44.4239 46.7023 67.5586
+S   44.3914 46.7357 67.5422
+S   44.5420 46.7587 67.5566
+S   44.6750 46.7683 67.5609
+S   44.7753 46.7793 67.4970
+S   44.7943 46.7437 67.5646
+S   44.8109 46.7490 67.6417
+S   44.8261 46.8634 67.6656
+S   44.7192 46.9148 67.7524
+S   44.7097 46.8464 68.1026
+S   44.8180 46.7547 68.4729
+S   44.8609 46.7276 68.8132
+S   44.8115 46.6413 69.0491
+S   44.7750 46.6391 69.2769
+S   44.8707 46.6518 69.3871
+S   45.0043 46.6028 69.6240
+S   45.0210 46.6509 69.7347
+S   45.0562 46.8090 69.8134
+S   45.1855 46.9121 69.8525
+S   45.2793 46.8600 69.9124
+S   45.3642 46.6870 69.9877
+S   45.3173 46.5867 70.0600
+S   45.3557 46.5084 70.1292
+S   45.3945 46.4230 70.1892
+S   45.3012 46.4770 70.3113
+S   45.2464 46.5152 70.4812
+S   45.2642 46.5721 70.6068
+S   45.3703 46.6601 70.7267
+S   45.5276 46.8111 70.6987
+S   45.6672 46.8932 70.7533
+S   45.8560 46.9051 70.7379
+S   45.9770 46.8841 70.7622
+S   46.0633 46.8026 70.9128
+S   46.0149 46.7918 71.1307
+S   45.8920 46.6983 71.3790
+S   45.7671 46.6548 71.6102
+S   45.6472 46.7433 71.7979
+S   45.5666 46.8446 71.9465
+S   45.4733 46.8474 72.0036
+S   45.3990 46.8489 72.1635
+S   45.4003 46.8535 72.2631
+S   45.3831 46.7936 72.3791
+S   45.4038 46.7206 72.5887
+S   45.3704 46.7351 72.7429
+S   45.2949 46.6954 72.8869
+S   45.1856 46.6892 72.9788
+S   45.2187 46.6426 73.0123
+S   45.1638 46.6321 73.0108
+S   45.0483 46.6678 73.0932
+S   44.9312 46.7567 73.3309
+S   44.7578 46.7171 73.4587
+S   44.5340 46.6153 73.5909
+S   44.3564 46.5543 73.5675
+S   44.2498 46.5365 73.5647
+S   44.1505 46.5522 73.6223

2e27_ligand_native_112/MCpath14.xyz ADDED Viewed

	@@ -0,0 +1,87 @@

+85
+85
+S   44.0630 46.1791 67.3815
+S   44.1315 46.2248 67.4304
+S   44.1560 46.2396 67.4460
+S   44.1614 46.2695 67.5077
+S   44.0952 46.2957 67.5154
+S   44.0978 46.2893 67.4711
+S   44.2284 46.2873 67.4538
+S   44.3383 46.3180 67.3662
+S   44.2772 46.3289 67.2751
+S   44.1771 46.3495 67.2231
+S   44.2745 46.3929 67.3351
+S   44.3654 46.4080 67.4141
+S   44.3951 46.3792 67.4477
+S   44.3769 46.4392 67.4151
+S   44.4246 46.5513 67.3320
+S   44.6184 46.7782 67.3463
+S   44.7676 46.9071 67.4677
+S   44.8688 46.8829 67.5830
+S   44.8974 46.8329 67.6124
+S   44.9053 46.7586 67.5720
+S   44.9383 46.7005 67.5370
+S   44.8130 46.7561 67.5233
+S   44.7293 46.6894 67.5721
+S   44.5469 46.5741 67.5873
+S   44.4390 46.5658 67.4775
+S   44.4058 46.5481 67.3831
+S   44.4319 46.5000 67.2975
+S   44.4019 46.5007 67.1785
+S   44.3481 46.5350 66.9820
+S   44.3461 46.5271 66.8647
+S   44.3641 46.5869 66.9518
+S   44.3870 46.6258 67.2012
+S   44.4836 46.6927 67.5081
+S   44.5535 46.7284 67.8912
+S   44.6515 46.8447 68.3447
+S   44.8428 46.9207 68.8492
+S   45.0596 46.9232 69.2951
+S   45.2098 46.9721 69.6811
+S   45.2192 47.0768 69.8418
+S   45.2310 47.1733 69.9103
+S   45.3330 47.2381 69.8167
+S   45.4005 47.2070 69.6033
+S   45.3604 47.1611 69.4131
+S   45.4915 47.0080 69.2503
+S   45.6925 46.8255 69.1030
+S   45.8413 46.7733 69.1156
+S   45.9789 46.7836 69.1976
+S   46.2044 46.8764 69.2062
+S   46.2399 46.9584 69.0917
+S   46.2747 46.8523 68.9864
+S   46.3113 46.7812 68.9392
+S   46.3161 46.8256 69.0448
+S   46.3691 46.8151 69.1222
+S   46.4374 46.7371 69.1255
+S   46.4302 46.6925 69.0678
+S   46.3281 46.7820 69.0387
+S   46.2306 46.8506 68.9886
+S   46.2361 46.9065 68.9663
+S   46.2611 46.9832 69.1087
+S   46.3979 47.0492 69.3256
+S   46.4100 47.1383 69.4747
+S   46.4162 47.3109 69.5662
+S   46.5754 47.4541 69.6787
+S   46.5871 47.4697 69.8380
+S   46.5160 47.4634 70.1467
+S   46.3064 47.5688 70.5586
+S   46.0665 47.7831 70.9839
+S   45.8998 47.8281 71.3873
+S   45.6940 47.8256 71.6493
+S   45.6100 47.8716 71.7005
+S   45.5471 47.9000 71.6049
+S   45.3666 47.8791 71.5647
+S   45.1919 47.8573 71.6390
+S   45.0899 47.8945 71.6749
+S   45.2250 47.8993 71.8096
+S   45.3162 47.9096 71.8824
+S   45.3989 47.9225 71.9753
+S   45.4385 47.8691 72.0897
+S   45.5370 47.8327 72.3401
+S   45.6000 47.8438 72.5835
+S   45.6277 47.8195 72.8272
+S   45.5567 47.8436 73.0693
+S   45.5119 47.7283 73.3669
+S   45.3917 47.6390 73.5582
+S   45.2356 47.5690 73.7189

2e27_ligand_native_112/MCpath15.xyz ADDED Viewed

	@@ -0,0 +1,82 @@

+80
+80
+S   44.2349 46.2296 67.3239
+S   44.2404 46.2935 67.3311
+S   44.2858 46.3347 67.4131
+S   44.3521 46.4023 67.4499
+S   44.3759 46.4624 67.4702
+S   44.4781 46.5530 67.4621
+S   44.4910 46.5170 67.5007
+S   44.4392 46.5163 67.4505
+S   44.4235 46.5464 67.3878
+S   44.3102 46.5497 67.3576
+S   44.2969 46.5086 67.4071
+S   44.3723 46.4850 67.4419
+S   44.4021 46.4162 67.3517
+S   44.3732 46.3555 67.3350
+S   44.3625 46.3279 67.3806
+S   44.4487 46.2256 67.3374
+S   44.4625 46.1469 67.2567
+S   44.2724 46.1816 67.1407
+S   44.1520 46.3008 67.0895
+S   44.2029 46.4190 67.2308
+S   44.3508 46.5102 67.3062
+S   44.4293 46.6133 67.3363
+S   44.4470 46.6850 67.5102
+S   44.6203 46.7750 67.6424
+S   44.7240 46.8901 67.7348
+S   44.7403 46.9235 68.0933
+S   44.8888 46.8852 68.5229
+S   44.9481 46.8875 68.9204
+S   44.8794 46.7897 69.2143
+S   44.8560 46.6760 69.4553
+S   44.7958 46.7015 69.6933
+S   44.9574 46.8175 69.8058
+S   45.1548 47.0143 69.8200
+S   45.2165 47.1443 69.7992
+S   45.2727 47.2386 69.7569
+S   45.2496 47.2991 69.7551
+S   45.1903 47.3341 69.6798
+S   45.1743 47.3105 69.5074
+S   45.3006 47.1875 69.3534
+S   45.3918 47.1508 69.2635
+S   45.4838 47.2627 69.2186
+S   45.5755 47.2920 69.1710
+S   45.6086 47.3579 69.2209
+S   45.6555 47.4678 69.2705
+S   45.6745 47.6648 69.3723
+S   45.7536 47.6882 69.5178
+S   45.7979 47.7079 69.5765
+S   45.9119 47.7860 69.6157
+S   45.9875 47.7670 69.7351
+S   45.9917 47.5968 69.9975
+S   45.7940 47.4903 70.4286
+S   45.6074 47.5848 70.8654
+S   45.4934 47.5850 71.1871
+S   45.3899 47.7165 71.3760
+S   45.3863 47.8454 71.5385
+S   45.4225 47.8838 71.6185
+S   45.4115 47.9156 71.6168
+S   45.4731 47.9106 71.7217
+S   45.5667 47.8515 71.9084
+S   45.4281 47.7323 72.0636
+S   45.2604 47.5393 72.1028
+S   45.1307 47.3785 72.0725
+S   45.0597 47.2475 72.1174
+S   44.9519 47.2567 72.1506
+S   44.8845 47.3021 72.1981
+S   44.7721 47.3181 72.2624
+S   44.6544 47.3094 72.3620
+S   44.6120 47.2342 72.4584
+S   44.5631 47.1731 72.4694
+S   44.3859 47.1276 72.4132
+S   44.2589 47.0899 72.4091
+S   44.1657 47.0130 72.3526
+S   44.1318 46.7961 72.3567
+S   44.1752 46.4312 72.5199
+S   44.1403 46.1763 72.5166
+S   44.1289 45.9605 72.4926
+S   44.0063 45.7104 72.4892
+S   43.8007 45.4554 72.5175
+S   43.5764 45.2909 72.5502
+S   43.3634 45.2246 72.6562

2e27_ligand_native_112/MCpath16.xyz ADDED Viewed

	@@ -0,0 +1,110 @@

+108
+108
+S   44.1547 46.3480 67.1959
+S   44.1740 46.2801 67.2667
+S   44.1896 46.2584 67.3048
+S   44.1964 46.3007 67.3128
+S   44.2147 46.3384 67.3603
+S   44.2805 46.4923 67.5246
+S   44.3515 46.5979 67.5263
+S   44.4266 46.6433 67.5262
+S   44.5301 46.6138 67.4465
+S   44.5629 46.4951 67.2787
+S   44.4954 46.3982 67.2271
+S   44.3832 46.4419 67.2665
+S   44.3146 46.4355 67.2698
+S   44.2566 46.4315 67.2589
+S   44.2592 46.4282 67.2739
+S   44.3713 46.4283 67.3058
+S   44.4536 46.4593 67.3060
+S   44.4780 46.6802 67.2682
+S   44.5667 46.8127 67.2152
+S   44.6838 46.8920 67.2605
+S   44.7926 46.8936 67.3232
+S   44.8833 46.7849 67.4265
+S   44.8877 46.7653 67.5397
+S   44.6715 46.7613 67.6354
+S   44.4692 46.6666 67.7391
+S   44.3354 46.5902 67.8918
+S   44.2813 46.5064 68.0986
+S   44.2033 46.5155 68.2452
+S   44.2724 46.5998 68.4432
+S   44.3296 46.8283 68.6765
+S   44.3209 47.0913 68.9244
+S   44.3638 47.2193 69.1148
+S   44.4374 47.2807 69.2220
+S   44.4395 47.3561 69.3234
+S   44.4583 47.5269 69.4791
+S   44.6408 47.6375 69.6728
+S   44.8452 47.7302 69.9677
+S   44.8938 47.7865 70.1447
+S   44.8892 47.7533 70.1808
+S   44.7931 47.5826 70.1900
+S   44.7083 47.5058 70.1650
+S   44.5723 47.5242 70.1340
+S   44.3384 47.4923 70.2432
+S   44.1036 47.4372 70.4108
+S   43.7650 47.4893 70.5086
+S   43.5046 47.5091 70.5725
+S   43.4106 47.4476 70.6071
+S   43.4300 47.3612 70.5911
+S   43.3730 47.3767 70.5580
+S   43.3373 47.2833 70.6014
+S   43.2598 47.1496 70.5326
+S   43.1607 47.1708 70.3940
+S   42.9821 47.2224 70.3853
+S   43.0556 47.2033 70.3520
+S   43.1091 47.2216 70.3159
+S   43.2090 47.2490 70.4169
+S   43.2422 47.2672 70.5853
+S   43.1572 47.2968 70.8568
+S   43.1393 47.3525 71.1278
+S   43.1239 47.4518 71.3928
+S   43.0566 47.5669 71.6513
+S   43.0433 47.6575 71.9231
+S   43.0097 47.6055 72.0732
+S   42.9123 47.6219 72.0529
+S   42.8301 47.6137 72.0108
+S   42.7733 47.6678 72.0202
+S   42.7837 47.7061 72.1856
+S   42.8367 47.7493 72.4209
+S   42.9250 47.8098 72.4896
+S   42.9374 47.8307 72.5422
+S   42.8791 47.8005 72.4902
+S   42.7503 47.7392 72.4337
+S   42.6685 47.6741 72.3783
+S   42.6397 47.7173 72.2611
+S   42.5876 47.6999 72.3130
+S   42.4634 47.6969 72.3858
+S   42.4178 47.7098 72.4163
+S   42.5119 47.7111 72.4580
+S   42.5330 47.7711 72.4299
+S   42.5066 47.6539 72.4784
+S   42.5850 47.5056 72.4411
+S   42.5531 47.3963 72.3994
+S   42.4026 47.3616 72.3304
+S   42.1826 47.3843 72.2376
+S   41.9862 47.3307 72.3010
+S   41.7925 47.2535 72.3447
+S   41.5745 47.2309 72.2796
+S   41.3902 47.1849 72.3628
+S   41.1512 47.0941 72.4850
+S   40.9766 46.9818 72.5743
+S   41.0451 46.9695 72.5164
+S   41.1589 47.0162 72.4281
+S   41.2354 46.9407 72.3682
+S   41.2466 46.7965 72.2513
+S   41.1777 46.5611 72.1388
+S   41.0985 46.3562 72.0161
+S   41.0934 46.2406 72.0530
+S   41.0486 46.2162 72.1497
+S   41.0449 46.2291 72.2936
+S   40.9735 46.2916 72.3826
+S   40.9470 46.3327 72.5285
+S   40.9312 46.4328 72.6267
+S   40.8932 46.5716 72.7998
+S   40.8482 46.7313 72.9827
+S   40.8746 46.8911 73.1726
+S   40.9097 46.9342 73.3668
+S   40.9505 47.0252 73.4425
+S   40.9106 47.1478 73.6112

2e27_ligand_native_112/MCpath17.xyz ADDED Viewed

	@@ -0,0 +1,97 @@

+95
+95
+S   44.2268 46.2062 67.1903
+S   44.1626 46.3472 67.2932
+S   44.2204 46.5033 67.4219
+S   44.2510 46.5669 67.4977
+S   44.3076 46.5259 67.5575
+S   44.3756 46.6189 67.4931
+S   44.4333 46.6821 67.3688
+S   44.4772 46.6224 67.2797
+S   44.4926 46.5091 67.2080
+S   44.5194 46.3917 67.1631
+S   44.4096 46.3692 67.2115
+S   44.2800 46.3894 67.2258
+S   44.2936 46.4928 67.2434
+S   44.3560 46.5562 67.2920
+S   44.4073 46.5153 67.2730
+S   44.4573 46.4873 67.2471
+S   44.4207 46.5550 67.2547
+S   44.3562 46.7054 67.2977
+S   44.4844 46.8513 67.3783
+S   44.6678 46.8953 67.5212
+S   44.8448 46.9681 67.5740
+S   45.0367 47.0740 67.6655
+S   45.0649 47.2134 67.7736
+S   45.0485 47.3055 67.8854
+S   45.1996 47.4133 67.9625
+S   45.3436 47.4552 68.0178
+S   45.3678 47.5241 68.1607
+S   45.4629 47.5292 68.3396
+S   45.5695 47.4627 68.4991
+S   45.6313 47.4080 68.6662
+S   45.6361 47.3377 68.7739
+S   45.5950 47.2331 68.9318
+S   45.5240 47.1923 69.0917
+S   45.4618 47.2862 69.0905
+S   45.3801 47.3394 69.0650
+S   45.3243 47.1808 69.1095
+S   45.3560 47.0466 69.1986
+S   45.2558 46.9311 69.2463
+S   45.2782 46.7649 69.2543
+S   45.2866 46.6258 69.4087
+S   45.2863 46.5480 69.6131
+S   45.2780 46.5320 69.7349
+S   45.2672 46.5383 69.7093
+S   45.3218 46.5907 69.5701
+S   45.4232 46.6856 69.5007
+S   45.5466 46.7339 69.4555
+S   45.5826 46.7781 69.4594
+S   45.5723 46.7551 69.4193
+S   45.5660 46.6685 69.4076
+S   45.4932 46.5598 69.4754
+S   45.3531 46.5525 69.5381
+S   45.1858 46.5693 69.6094
+S   45.1266 46.5794 69.7018
+S   45.1631 46.6586 69.9020
+S   45.2062 46.6940 70.1912
+S   45.2175 46.7656 70.3627
+S   45.2095 46.7669 70.5743
+S   45.3713 46.7327 70.7710
+S   45.4782 46.8836 70.8473
+S   45.5070 47.0452 70.8272
+S   45.5647 47.1474 70.8891
+S   45.6152 47.2667 70.9693
+S   45.5805 47.2951 71.1715
+S   45.4515 47.2441 71.4308
+S   45.2318 47.1424 71.7081
+S   45.1241 47.0940 71.7893
+S   45.1218 47.2248 71.7499
+S   45.1542 47.3666 71.7007
+S   45.1709 47.5425 71.6992
+S   45.1970 47.6955 71.7188
+S   45.3810 47.8153 71.8231
+S   45.6215 47.9096 71.9305
+S   45.7432 48.0003 72.0017
+S   45.9005 48.0296 72.1785
+S   45.9840 48.0076 72.3980
+S   45.9888 47.9802 72.5905
+S   45.9912 48.0201 72.7140
+S   45.9023 48.0726 72.8648
+S   45.8377 48.0760 73.1056
+S   45.7982 48.2037 73.4086
+S   45.5954 48.4086 73.6766
+S   45.4853 48.6257 73.8693
+S   45.3707 48.7646 73.8988
+S   45.1943 48.9209 73.7776
+S   45.1935 48.8516 73.7521
+S   45.2435 48.6933 73.7638
+S   45.1500 48.6064 73.7742
+S   45.1992 48.5391 73.7963
+S   45.4172 48.5501 73.7932
+S   45.5596 48.5736 73.8911
+S   45.6613 48.5051 74.0682
+S   45.7048 48.4363 74.1291
+S   45.6593 48.4979 74.2738
+S   45.7494 48.5058 74.5178
+S   45.7806 48.4022 74.6383

2e27_ligand_native_112/MCpath18.xyz ADDED Viewed

	@@ -0,0 +1,97 @@

+95
+95
+S   44.0092 46.3230 67.1785
+S   44.0275 46.2711 67.1443
+S   44.0821 46.2298 67.0123
+S   44.1543 46.2603 66.9476
+S   44.2872 46.2751 66.9886
+S   44.4042 46.3953 67.0661
+S   44.4766 46.5358 67.1434
+S   44.4669 46.5890 67.2002
+S   44.4746 46.6045 67.2043
+S   44.4668 46.5833 67.3247
+S   44.4337 46.4824 67.4739
+S   44.4769 46.4238 67.6089
+S   44.4515 46.4707 67.6982
+S   44.5043 46.5007 67.6561
+S   44.5661 46.5077 67.6806
+S   44.7138 46.5484 67.6718
+S   44.7933 46.6422 67.7024
+S   44.8131 46.6184 67.7403
+S   44.7598 46.6222 67.8906
+S   44.7226 46.6973 68.2128
+S   44.6404 46.7696 68.6853
+S   44.5264 46.7805 69.0608
+S   44.4079 46.7406 69.3008
+S   44.4072 46.7504 69.4883
+S   44.4806 46.6960 69.5770
+S   44.5686 46.7249 69.5062
+S   44.5868 46.7718 69.4119
+S   44.4894 46.7979 69.3739
+S   44.4506 46.7121 69.3847
+S   44.4663 46.6692 69.4094
+S   44.3621 46.5702 69.4190
+S   44.2598 46.6459 69.4440
+S   44.2530 46.7542 69.5204
+S   44.3229 46.7311 69.5013
+S   44.3417 46.6957 69.4529
+S   44.2905 46.6793 69.3646
+S   44.3170 46.6573 69.3567
+S   44.4094 46.6627 69.3326
+S   44.4966 46.7248 69.3210
+S   44.6960 46.7617 69.4775
+S   44.8440 46.8087 69.5461
+S   44.9463 46.7630 69.6403
+S   44.9536 46.5783 69.7554
+S   44.8737 46.4184 69.9375
+S   44.7980 46.3009 70.0764
+S   44.6650 46.2168 70.2384
+S   44.6004 46.2659 70.4257
+S   44.5987 46.2946 70.7168
+S   44.6276 46.4351 70.8425
+S   44.6901 46.5435 70.9414
+S   44.8255 46.7037 70.9807
+S   44.9792 46.8770 71.1354
+S   45.1775 47.0369 71.3806
+S   45.4127 47.2806 71.6187
+S   45.4689 47.5105 71.6737
+S   45.5498 47.6252 71.6493
+S   45.6053 47.7048 71.6185
+S   45.7113 47.7779 71.5629
+S   45.7733 47.7953 71.5054
+S   45.8502 47.8760 71.5326
+S   45.9595 48.1202 71.6762
+S   45.9070 48.3868 71.8069
+S   45.8674 48.5332 71.8872
+S   45.8019 48.7062 71.9239
+S   45.7155 48.9052 71.9972
+S   45.7697 49.0368 72.1221
+S   45.8646 49.0756 72.2148
+S   45.9850 49.1753 72.2907
+S   46.0612 49.3295 72.3460
+S   46.2150 49.4424 72.3547
+S   46.4584 49.4875 72.3908
+S   46.6679 49.6241 72.3898
+S   46.8947 49.7620 72.4546
+S   47.1214 49.8274 72.4447
+S   47.2514 50.0109 72.3866
+S   47.4009 50.0967 72.4234
+S   47.4400 50.2434 72.3897
+S   47.5280 50.5198 72.2722
+S   47.6003 50.6438 72.1869
+S   47.6711 50.7956 72.1959
+S   47.7694 50.9816 72.2305
+S   48.0040 51.0634 72.2022
+S   48.1744 51.1140 72.2082
+S   48.3625 51.1761 72.2465
+S   48.4255 51.2478 72.2198
+S   48.5569 51.2854 72.2981
+S   48.5841 51.3132 72.3557
+S   48.6477 51.3653 72.4289
+S   48.6988 51.3436 72.4653
+S   48.6410 51.3970 72.4479
+S   48.5859 51.4306 72.4699
+S   48.5523 51.5006 72.4898
+S   48.4998 51.5335 72.5289
+S   48.4010 51.6362 72.5968
+S   48.2978 51.7577 72.6085

2e27_ligand_native_112/MCpath19.xyz ADDED Viewed

	@@ -0,0 +1,91 @@

+89
+89
+S   44.1081 46.4486 66.9908
+S   44.1291 46.3414 66.9757
+S   44.1820 46.3325 67.0442
+S   44.2048 46.3414 67.0916
+S   44.2499 46.3877 66.9957
+S   44.2992 46.4291 66.9610
+S   44.3516 46.4874 66.9845
+S   44.3095 46.5644 66.9469
+S   44.2456 46.6263 66.8909
+S   44.2567 46.6559 66.9037
+S   44.1970 46.6216 66.8523
+S   44.2058 46.5225 66.8320
+S   44.3071 46.5498 66.8361
+S   44.4264 46.6063 66.8830
+S   44.4027 46.6306 66.9962
+S   44.3454 46.6121 67.1604
+S   44.3935 46.5000 67.4000
+S   44.4296 46.4573 67.6148
+S   44.3361 46.4920 67.6603
+S   44.3108 46.4923 67.5991
+S   44.2448 46.4548 67.5923
+S   44.2448 46.3747 67.4671
+S   44.2383 46.3276 67.4430
+S   44.3405 46.2992 67.4664
+S   44.4108 46.3495 67.4335
+S   44.4354 46.5152 67.4042
+S   44.5222 46.6857 67.4580
+S   44.5887 46.7098 67.5686
+S   44.7134 46.7192 67.5644
+S   44.7348 46.8000 67.5550
+S   44.7820 46.8594 67.5260
+S   44.8493 46.8939 67.5486
+S   44.9247 46.8834 67.5528
+S   44.9679 46.8833 67.6093
+S   44.8794 46.8436 67.7129
+S   44.7522 46.8422 67.8309
+S   44.7145 46.8118 68.1129
+S   44.6959 46.7880 68.5632
+S   44.6618 46.8268 69.0511
+S   44.6571 46.9653 69.3930
+S   44.6566 47.1233 69.6348
+S   44.5545 47.1978 69.9538
+S   44.6202 47.2538 70.1814
+S   44.9067 47.2865 70.1765
+S   45.0329 47.3520 70.1566
+S   45.2834 47.2767 70.1692
+S   45.4832 47.3303 70.1252
+S   45.6820 47.4148 70.1179
+S   45.7599 47.5246 70.1820
+S   45.8602 47.4653 70.1984
+S   45.8911 47.4467 70.2791
+S   45.8814 47.5176 70.2270
+S   45.9179 47.5989 70.1593
+S   46.0347 47.6093 70.1750
+S   46.1629 47.5841 70.2290
+S   46.0536 47.6980 70.2374
+S   46.0938 47.7148 70.2454
+S   46.1340 47.7321 70.2661
+S   46.3011 47.7839 70.2725
+S   46.4520 47.9048 70.3280
+S   46.5884 48.0319 70.4545
+S   46.7547 48.1990 70.5659
+S   46.8916 48.3908 70.5956
+S   46.9766 48.5479 70.5542
+S   46.9904 48.6321 70.6123
+S   47.0090 48.7231 70.6747
+S   47.0192 48.7441 70.6855
+S   46.9708 48.6528 70.7859
+S   46.9121 48.5660 70.9847
+S   46.8354 48.5716 71.3823
+S   46.7287 48.7038 71.7659
+S   46.6938 48.7453 72.0501
+S   46.6793 48.8268 72.1408
+S   46.6132 48.9283 72.1778
+S   46.4946 48.9329 72.2341
+S   46.3723 48.9469 72.2897
+S   46.3038 48.9724 72.4513
+S   46.1700 48.9482 72.6656
+S   46.1261 48.9264 72.8430
+S   46.1685 48.9891 72.9129
+S   46.1172 49.0252 72.9346
+S   46.0883 49.0792 72.9911
+S   45.9138 49.1787 73.0324
+S   45.8820 49.1901 73.0351
+S   45.7955 49.2482 73.0665
+S   45.7669 49.3373 73.1024
+S   45.7272 49.4080 73.2340
+S   45.5492 49.4943 73.5014
+S   45.3690 49.4381 73.7948

2e27_ligand_native_112/MCpath2.xyz ADDED Viewed

	@@ -0,0 +1,106 @@

+104
+104
+S   44.2148 46.3088 67.2687
+S   44.2636 46.2771 67.1896
+S   44.3303 46.2418 67.1058
+S   44.4173 46.2975 67.1238
+S   44.4514 46.3084 67.0872
+S   44.4127 46.4226 67.1128
+S   44.3882 46.5348 67.1640
+S   44.4608 46.5479 67.1966
+S   44.4906 46.6381 67.2779
+S   44.5383 46.7140 67.3799
+S   44.6607 46.7897 67.4548
+S   44.7262 46.9142 67.4688
+S   44.6989 47.0491 67.4979
+S   44.6904 47.1087 67.4488
+S   44.6866 47.1824 67.3687
+S   44.6591 47.1656 67.3703
+S   44.7574 47.0942 67.4181
+S   44.8021 46.9550 67.5346
+S   44.7444 46.7270 67.6333
+S   44.5344 46.5965 67.6166
+S   44.3458 46.5663 67.5477
+S   44.2306 46.4784 67.5402
+S   44.2252 46.3375 67.5132
+S   44.2774 46.2454 67.5158
+S   44.2516 46.1121 67.4264
+S   44.1677 46.0928 67.2716
+S   44.0988 46.1434 67.1238
+S   44.0924 46.2244 67.1490
+S   44.2058 46.3000 67.2009
+S   44.2726 46.4249 67.2269
+S   44.2685 46.5367 67.2024
+S   44.2611 46.6249 67.2406
+S   44.2950 46.6677 67.3173
+S   44.2689 46.5799 67.4928
+S   44.2687 46.4091 67.6416
+S   44.2263 46.3002 67.7892
+S   44.2495 46.2322 68.0781
+S   44.3719 46.3890 68.4159
+S   44.4761 46.6124 68.8202
+S   44.6959 46.7765 69.0245
+S   44.9149 46.9352 69.1518
+S   45.2212 46.9557 69.2395
+S   45.4163 47.0286 69.3109
+S   45.5091 47.1469 69.3187
+S   45.6831 47.2608 69.2700
+S   45.8407 47.2875 69.2875
+S   45.9130 47.4012 69.3663
+S   45.9151 47.5659 69.3689
+S   46.0479 47.7115 69.3656
+S   46.1523 47.8427 69.4497
+S   46.1596 47.9592 69.5523
+S   46.1904 48.1096 69.5465
+S   46.2132 48.3343 69.4816
+S   46.1405 48.6579 69.5792
+S   46.1490 48.8964 69.7213
+S   46.2506 48.9815 69.9074
+S   46.3693 49.0205 70.0591
+S   46.4991 48.9880 70.1165
+S   46.5482 48.9566 70.2743
+S   46.5188 48.9705 70.4758
+S   46.4357 48.9073 70.5009
+S   46.2962 48.8545 70.4993
+S   46.3127 48.7444 70.5462
+S   46.3433 48.6946 70.6444
+S   46.3362 48.6368 70.7356
+S   46.2925 48.6603 70.7501
+S   46.2298 48.6555 70.8164
+S   46.2454 48.6393 70.8787
+S   46.2651 48.6712 71.0019
+S   46.2474 48.6509 71.1828
+S   46.2342 48.6161 71.3953
+S   46.3385 48.4931 71.7356
+S   46.4425 48.3574 71.9736
+S   46.5182 48.2137 72.0937
+S   46.4318 48.2502 72.0444
+S   46.3507 48.2438 72.1261
+S   46.3625 48.2600 72.1959
+S   46.2857 48.3747 72.1586
+S   46.1212 48.4746 72.2092
+S   46.1125 48.4645 72.2975
+S   46.0754 48.4675 72.3894
+S   46.1084 48.4699 72.4184
+S   46.1504 48.5262 72.4984
+S   46.1878 48.5948 72.6486
+S   46.1808 48.6233 72.6946
+S   46.0697 48.7158 72.6461
+S   46.0570 48.7424 72.6461
+S   46.1022 48.8287 72.6392
+S   46.1623 48.8621 72.7211
+S   46.2013 48.8779 72.8472
+S   46.1858 49.0218 73.0227
+S   46.2353 49.1004 73.2161
+S   46.3252 49.2118 73.3256
+S   46.4029 49.4521 73.4667
+S   46.3637 49.5745 73.5509
+S   46.3117 49.7458 73.5169
+S   46.3505 49.8925 73.3935
+S   46.3195 49.9894 73.3871
+S   46.2946 50.1196 73.3902
+S   46.3943 50.2126 73.4018
+S   46.5542 50.2963 73.3484
+S   46.6344 50.4229 73.1592
+S   46.7909 50.5725 72.9752
+S   47.0226 50.8342 72.8878

2e27_ligand_native_112/MCpath20.xyz ADDED Viewed

	@@ -0,0 +1,128 @@

+126
+126
+S   43.9570 46.2646 67.0003
+S   43.9428 46.2295 67.1014
+S   43.9558 46.2565 67.2027
+S   43.9484 46.3412 67.2746
+S   43.8800 46.3740 67.3621
+S   43.7916 46.3321 67.4161
+S   43.7850 46.2835 67.4743
+S   43.7583 46.2581 67.5013
+S   43.7280 46.2651 67.4876
+S   43.6246 46.3465 67.4111
+S   43.6478 46.3969 67.4448
+S   43.7140 46.3958 67.5230
+S   43.7486 46.4798 67.5177
+S   43.7479 46.5037 67.4511
+S   43.5590 46.5452 67.3493
+S   43.5474 46.6170 67.3605
+S   43.6874 46.5764 67.4217
+S   43.7234 46.4745 67.4450
+S   43.6711 46.3237 67.4266
+S   43.6203 46.2470 67.3458
+S   43.5546 46.2684 67.1665
+S   43.6508 46.3242 67.1164
+S   43.7009 46.4273 67.2588
+S   43.6440 46.5088 67.3937
+S   43.5804 46.5197 67.4540
+S   43.5931 46.5188 67.4868
+S   43.7662 46.5976 67.5757
+S   43.8576 46.7825 67.6120
+S   43.7993 46.8476 67.5303
+S   43.7144 46.7761 67.4711
+S   43.6244 46.6025 67.5061
+S   43.4822 46.4345 67.4877
+S   43.3895 46.3014 67.5536
+S   43.4222 46.2229 67.6034
+S   43.4256 46.2037 67.6126
+S   43.4895 46.2721 67.6981
+S   43.4555 46.3505 67.9628
+S   43.4380 46.3495 68.3079
+S   43.5673 46.3589 68.7477
+S   43.7195 46.3753 69.1478
+S   43.6930 46.4822 69.4869
+S   43.7192 46.6077 69.5944
+S   43.8799 46.7508 69.7070
+S   43.9684 46.8406 69.7497
+S   44.0535 46.8898 69.6497
+S   44.2675 46.8608 69.6515
+S   44.5316 46.9029 69.6601
+S   44.8391 46.9660 69.6277
+S   45.0200 46.9932 69.5055
+S   45.0659 46.8950 69.3164
+S   45.1401 46.7859 69.1013
+S   45.2557 46.6778 68.8515
+S   45.3304 46.6665 68.6651
+S   45.5380 46.6663 68.4258
+S   45.7128 46.7838 68.1658
+S   45.7515 46.9162 67.9793
+S   45.7276 47.0410 67.8801
+S   45.7473 47.1542 67.9051
+S   45.7818 47.3364 67.9618
+S   45.8698 47.4531 67.9349
+S   45.8240 47.7479 67.9046
+S   45.8516 47.9909 67.9226
+S   46.1299 48.0297 68.0011
+S   46.2550 48.1171 67.9727
+S   46.2090 48.2184 67.9473
+S   46.1503 48.2405 68.0906
+S   46.1279 48.2386 68.1573
+S   46.1571 48.1588 68.1941
+S   46.1216 48.1277 68.1512
+S   46.1039 48.0827 68.0295
+S   46.1813 47.9548 68.1084
+S   46.2458 47.8781 68.1943
+S   46.3421 47.8258 68.2104
+S   46.3829 47.7507 68.1548
+S   46.4779 47.6412 68.1124
+S   46.4771 47.6971 68.1490
+S   46.4544 47.7420 68.2706
+S   46.6329 47.6297 68.5310
+S   46.7003 47.5614 68.6086
+S   46.5718 47.5325 68.6213
+S   46.4626 47.4157 68.6055
+S   46.4460 47.4232 68.6629
+S   46.3984 47.4594 68.8753
+S   46.3811 47.4989 69.1873
+S   46.4510 47.6434 69.4584
+S   46.5077 47.6754 69.8055
+S   46.5654 47.7210 70.1090
+S   46.4533 47.8324 70.5104
+S   46.2670 47.8994 70.8291
+S   46.1168 47.9454 71.0200
+S   46.0073 47.9618 71.2090
+S   45.9244 48.0065 71.3256
+S   45.8470 48.0478 71.4965
+S   45.7150 48.1750 71.5940
+S   45.6211 48.2058 71.5589
+S   45.6357 48.3359 71.3729
+S   45.6729 48.4741 71.1918
+S   45.6836 48.5162 71.1467
+S   45.7074 48.4378 71.1023
+S   45.6444 48.4004 71.1162
+S   45.5233 48.3121 71.1479
+S   45.3759 48.1518 71.1468
+S   45.3402 48.1272 71.0898
+S   45.3212 48.1447 71.0977
+S   45.2017 48.0962 71.1873
+S   45.0746 48.0433 71.3024
+S   44.8985 47.9298 71.5433
+S   44.7199 47.8200 71.6724
+S   44.6902 47.8302 71.6947
+S   44.6526 47.8951 71.8825
+S   44.5886 47.9887 72.0355
+S   44.5275 48.1202 72.2160
+S   44.4582 48.3031 72.5159
+S   44.4620 48.4836 72.7675
+S   44.5958 48.5923 72.9288
+S   44.6807 48.7530 73.0429
+S   44.8712 48.7380 73.2300
+S   44.9176 48.7426 73.4696
+S   44.8430 48.7571 73.6347
+S   44.6847 48.7310 73.6228
+S   44.5555 48.6772 73.6269
+S   44.6137 48.6478 73.6883
+S   44.6209 48.6412 73.8012
+S   44.4726 48.4258 74.0059
+S   44.2374 48.2122 74.2587
+S   44.0820 48.0001 74.4249

2e27_ligand_native_112/MCpath21.xyz ADDED Viewed

	@@ -0,0 +1,120 @@

+118
+118
+S   44.4078 46.2938 66.8393
+S   44.3650 46.3840 66.8423
+S   44.2913 46.4131 66.9442
+S   44.3150 46.4063 67.0669
+S   44.3745 46.4913 67.1897
+S   44.2928 46.5591 67.2462
+S   44.1853 46.6105 67.2440
+S   44.2516 46.5544 67.1871
+S   44.3382 46.4729 67.1279
+S   44.3814 46.4008 67.0848
+S   44.4780 46.3972 67.1127
+S   44.5862 46.4438 67.0902
+S   44.5834 46.6152 67.0867
+S   44.4635 46.7704 67.1921
+S   44.3932 46.7255 67.1570
+S   44.4290 46.6658 67.2226
+S   44.5169 46.7956 67.2882
+S   44.5542 46.9137 67.3328
+S   44.6128 46.9473 67.3566
+S   44.7586 46.8726 67.3173
+S   44.8065 46.8646 67.2936
+S   44.7909 46.7666 67.3097
+S   44.7395 46.7231 67.3543
+S   44.8167 46.6507 67.4908
+S   44.8811 46.7237 67.5239
+S   44.8343 46.8602 67.4512
+S   44.7183 46.8952 67.4259
+S   44.6917 46.7577 67.4305
+S   44.7193 46.5870 67.4147
+S   44.7472 46.4524 67.4612
+S   44.6925 46.4670 67.5482
+S   44.6598 46.4803 67.5671
+S   44.6066 46.5569 67.6475
+S   44.6072 46.5628 67.6498
+S   44.6586 46.4984 67.6035
+S   44.5795 46.4793 67.5062
+S   44.5760 46.3845 67.4642
+S   44.5778 46.3698 67.5396
+S   44.4956 46.3695 67.5820
+S   44.4931 46.3095 67.5683
+S   44.3825 46.3165 67.5585
+S   44.3513 46.2822 67.6102
+S   44.3697 46.3116 67.6441
+S   44.3907 46.3185 67.4637
+S   44.3895 46.3298 67.2841
+S   44.3696 46.3795 67.1881
+S   44.4662 46.4222 67.2796
+S   44.4783 46.4792 67.3382
+S   44.4328 46.6465 67.2862
+S   44.5063 46.7321 67.3852
+S   44.6338 46.9040 67.4718
+S   44.7040 46.9051 67.4960
+S   44.8143 46.8284 67.5138
+S   44.8623 46.7579 67.7533
+S   44.8848 46.6561 68.1889
+S   44.9854 46.5961 68.8660
+S   45.0273 46.7846 69.3858
+S   45.1860 46.8742 69.7620
+S   45.2734 46.8788 69.8710
+S   45.3215 46.9351 69.8552
+S   45.3760 47.0451 69.7702
+S   45.5723 47.0981 69.6971
+S   45.7330 47.1295 69.6800
+S   45.8141 47.2318 69.5617
+S   45.8433 47.3811 69.5284
+S   45.8869 47.5331 69.5409
+S   46.0368 47.5050 69.5358
+S   46.1040 47.4775 69.5013
+S   46.1858 47.4838 69.4280
+S   46.4062 47.5096 69.4347
+S   46.7546 47.5876 69.5051
+S   46.9535 47.7524 69.5464
+S   47.1245 47.8224 69.5651
+S   47.1562 47.7818 69.5112
+S   47.0120 47.7697 69.4592
+S   46.9305 47.6439 69.3631
+S   46.8759 47.4865 69.2817
+S   46.9196 47.4459 69.2881
+S   46.8235 47.5080 69.3424
+S   46.6309 47.5910 69.4351
+S   46.5495 47.6339 69.4963
+S   46.5756 47.6398 69.5445
+S   46.5806 47.5772 69.5732
+S   46.6467 47.6614 69.6228
+S   46.7048 47.6479 69.6268
+S   46.6199 47.5715 69.6106
+S   46.4666 47.4698 69.5841
+S   46.3665 47.4450 69.5941
+S   46.3747 47.3471 69.6054
+S   46.3484 47.3859 69.6062
+S   46.4030 47.3598 69.6368
+S   46.4895 47.3073 69.7213
+S   46.5417 47.3168 70.1476
+S   46.5387 47.4167 70.5020
+S   46.4054 47.5918 70.8846
+S   46.3877 47.6174 71.2046
+S   46.3060 47.6560 71.3781
+S   46.1185 47.6859 71.5038
+S   46.1284 47.7186 71.6932
+S   46.1813 47.8554 71.8827
+S   46.2228 48.0509 71.9905
+S   46.2830 48.2429 71.9537
+S   46.2827 48.3976 71.7892
+S   46.4239 48.6083 71.6421
+S   46.6112 48.7700 71.5932
+S   46.7426 48.9862 71.7176
+S   46.7933 49.1620 71.7836
+S   46.7234 49.3102 71.8025
+S   46.6165 49.4225 71.8260
+S   46.5547 49.4160 71.8639
+S   46.6053 49.3725 71.9604
+S   46.6959 49.4304 72.0508
+S   46.7183 49.6163 72.2111
+S   46.6505 49.8430 72.3072
+S   46.7286 50.0242 72.2628
+S   46.9290 50.2091 72.3293
+S   47.0225 50.3834 72.5366
+S   47.0547 50.4908 72.7222

2e27_ligand_native_112/MCpath22.xyz ADDED Viewed

	@@ -0,0 +1,91 @@

+89
+89
+S   44.3603 46.2467 66.8911
+S   44.3640 46.2523 66.9116
+S   44.4070 46.3062 67.0140
+S   44.4725 46.3181 67.0563
+S   44.4543 46.4246 67.0752
+S   44.4468 46.5314 67.1241
+S   44.5984 46.5820 67.1774
+S   44.6410 46.5189 67.1892
+S   44.6121 46.5169 67.1835
+S   44.5454 46.5589 67.2074
+S   44.4915 46.6224 67.3526
+S   44.4902 46.5997 67.3947
+S   44.5005 46.5909 67.2799
+S   44.4393 46.6025 67.1661
+S   44.4014 46.6365 67.1501
+S   44.4536 46.6723 67.2155
+S   44.4852 46.7154 67.2761
+S   44.4504 46.7382 67.2496
+S   44.4222 46.7708 67.2422
+S   44.4907 46.7706 67.2676
+S   44.6172 46.6978 67.3329
+S   44.7519 46.6747 67.4707
+S   44.9099 46.7766 67.6571
+S   45.0056 46.7451 67.8281
+S   45.1015 46.6451 68.1289
+S   45.2426 46.6730 68.3613
+S   45.4874 46.6875 68.5851
+S   45.6263 46.6523 68.6658
+S   45.6681 46.5371 68.8255
+S   45.6396 46.5214 69.0941
+S   45.6335 46.6094 69.2895
+S   45.4926 46.6656 69.3747
+S   45.4964 46.7593 69.3656
+S   45.5492 46.8478 69.3295
+S   45.5460 46.8339 69.2842
+S   45.6278 46.9034 69.1902
+S   45.6090 47.0296 69.0507
+S   45.4366 46.9193 68.9768
+S   45.3211 46.7603 68.9531
+S   45.3348 46.6958 68.8709
+S   45.2768 46.6568 68.8188
+S   45.2193 46.5885 68.9037
+S   45.2026 46.6144 68.9646
+S   45.2238 46.6999 69.0805
+S   45.3144 46.8612 69.2247
+S   45.3717 46.8955 69.3709
+S   45.5418 46.7524 69.4998
+S   45.5787 46.6522 69.6322
+S   45.6294 46.6457 69.6999
+S   45.6432 46.6892 69.8103
+S   45.6167 46.5724 69.9786
+S   45.5032 46.4456 70.2192
+S   45.3144 46.5110 70.5237
+S   45.2041 46.5264 70.7703
+S   45.1838 46.4489 70.8716
+S   45.1213 46.3716 70.8485
+S   45.1015 46.4449 70.8194
+S   45.1035 46.4832 70.8811
+S   45.0986 46.6342 71.0692
+S   45.0740 46.7353 71.1479
+S   44.8969 46.8102 71.2476
+S   44.6730 46.7538 71.3249
+S   44.4396 46.7056 71.3824
+S   44.2878 46.8116 71.5476
+S   44.2602 46.8771 71.6218
+S   44.2990 46.9535 71.6002
+S   44.4099 46.9655 71.6082
+S   44.3136 46.9467 71.6178
+S   44.2408 46.9324 71.6389
+S   44.2943 47.0296 71.6418
+S   44.4399 47.1481 71.6683
+S   44.5800 47.4046 71.6317
+S   44.6495 47.5505 71.6855
+S   44.6688 47.7623 71.8222
+S   44.8032 47.8856 72.1200
+S   44.8950 48.0474 72.5105
+S   44.9097 48.2942 72.8052
+S   44.9882 48.5086 73.0153
+S   45.0005 48.6635 73.1529
+S   44.9402 48.7722 73.2048
+S   44.8927 48.8665 73.2918
+S   44.9162 49.0078 73.4710
+S   44.9701 49.1569 73.5712
+S   45.0009 49.3180 73.5914
+S   45.1417 49.4490 73.6690
+S   45.1861 49.6505 73.5758
+S   45.2771 49.7425 73.5047
+S   45.3331 49.6830 73.5839
+S   45.3816 49.6888 73.6223

2e27_ligand_native_112/MCpath23.xyz ADDED Viewed

	@@ -0,0 +1,75 @@

+73
+73
+S   44.1538 46.2530 67.0844
+S   44.1367 46.2165 67.0677
+S   44.1183 46.2076 67.1232
+S   44.2024 46.2167 67.1929
+S   44.2741 46.3445 67.1787
+S   44.3170 46.4558 67.1726
+S   44.3007 46.6047 67.2112
+S   44.2791 46.5737 67.2532
+S   44.2461 46.5287 67.3241
+S   44.3163 46.4957 67.3100
+S   44.2762 46.5361 67.2309
+S   44.3415 46.5649 67.2678
+S   44.3756 46.6509 67.3124
+S   44.4009 46.6785 67.3182
+S   44.3682 46.7007 67.2842
+S   44.3816 46.6991 67.2676
+S   44.3813 46.6944 67.3939
+S   44.4639 46.6254 67.5287
+S   44.4945 46.5292 67.6434
+S   44.5640 46.5568 67.8136
+S   44.6686 46.5312 68.0598
+S   44.6883 46.4901 68.2610
+S   44.6752 46.6002 68.4754
+S   44.7739 46.8104 68.7256
+S   44.9487 46.9110 68.8932
+S   45.0343 46.9673 68.9437
+S   44.9744 47.0031 68.9111
+S   44.8620 47.0136 68.7844
+S   44.8647 46.9560 68.8167
+S   44.8657 46.9004 68.9213
+S   44.7985 46.8351 69.0647
+S   44.8270 46.7697 69.1827
+S   44.7650 46.7495 69.2965
+S   44.7203 46.7120 69.3153
+S   44.7509 46.6805 69.3318
+S   44.7630 46.6341 69.4309
+S   44.7192 46.6324 69.5705
+S   44.6277 46.5947 69.6968
+S   44.6934 46.3894 69.8776
+S   44.8111 46.2957 70.0540
+S   44.8432 46.3353 70.1649
+S   44.8305 46.3645 70.2307
+S   44.8681 46.3694 70.2776
+S   44.8869 46.3331 70.4073
+S   44.8140 46.2425 70.6268
+S   44.7564 46.2555 70.7534
+S   44.6967 46.3058 70.8173
+S   44.7406 46.3792 70.8559
+S   44.7533 46.5020 70.8989
+S   44.7965 46.5852 70.9640
+S   44.8449 46.7013 71.0861
+S   44.9084 46.8333 71.1199
+S   44.9558 46.9261 71.1665
+S   44.9329 46.9728 71.1965
+S   44.8852 46.9162 71.3037
+S   44.8624 46.7813 71.4333
+S   44.7761 46.5891 71.5844
+S   44.7334 46.5108 71.7251
+S   44.7425 46.4648 71.7765
+S   44.7392 46.5398 71.8019
+S   44.7370 46.5726 71.8144
+S   44.7513 46.6223 71.8729
+S   44.6464 46.6768 71.9923
+S   44.5840 46.7412 72.3539
+S   44.5782 46.7724 72.6986
+S   44.5006 46.8491 72.9135
+S   44.5419 46.9065 73.0600
+S   44.6171 46.9156 73.1839
+S   44.5900 46.8830 73.2580
+S   44.5130 46.8737 73.3816
+S   44.4175 46.9124 73.3838
+S   44.3054 46.8289 73.4824
+S   44.2396 46.7305 73.6273

2e27_ligand_native_112/MCpath24.xyz ADDED Viewed

	@@ -0,0 +1,97 @@

+95
+95
+S   44.1717 46.7045 67.1955
+S   44.2055 46.6404 67.2329
+S   44.1583 46.5495 67.3136
+S   44.1697 46.4453 67.2839
+S   44.1743 46.3721 67.2676
+S   44.1828 46.3207 67.2615
+S   44.1229 46.4106 67.2818
+S   44.1302 46.5213 67.2454
+S   44.1789 46.6561 67.1893
+S   44.2327 46.7102 67.2182
+S   44.4047 46.6942 67.2832
+S   44.5185 46.7897 67.3315
+S   44.5955 46.7625 67.4284
+S   44.5721 46.7211 67.5002
+S   44.5528 46.7475 67.4829
+S   44.5918 46.8389 67.5062
+S   44.6574 46.9478 67.5540
+S   44.7054 46.8584 67.5734
+S   44.7779 46.8326 67.5708
+S   44.7631 46.8424 67.5498
+S   44.7811 46.8051 67.5835
+S   44.8111 46.7354 67.6848
+S   44.7389 46.6657 67.8017
+S   44.6116 46.6248 68.0375
+S   44.4324 46.6189 68.3459
+S   44.3857 46.6362 68.6925
+S   44.3221 46.5845 69.0187
+S   44.3426 46.4874 69.1088
+S   44.3422 46.4485 69.1192
+S   44.4171 46.4857 69.1271
+S   44.4613 46.5711 69.2093
+S   44.5006 46.8115 69.3446
+S   44.5269 47.0355 69.5698
+S   44.6177 47.2108 69.8935
+S   44.7460 47.3870 70.1481
+S   44.8569 47.6191 70.2531
+S   44.9859 47.9370 70.2306
+S   45.1202 48.2938 70.1805
+S   45.3821 48.4528 70.1022
+S   45.6035 48.6079 70.2021
+S   45.8135 48.6645 70.2231
+S   45.9782 48.7390 70.2774
+S   46.0690 48.8580 70.4106
+S   46.0564 48.9109 70.5512
+S   46.1409 48.8843 70.5246
+S   46.1809 48.9551 70.4848
+S   46.2634 48.8790 70.4208
+S   46.2977 48.8990 70.2796
+S   46.3450 48.7617 70.2107
+S   46.4268 48.6663 70.2150
+S   46.4025 48.6332 70.1674
+S   46.4211 48.5974 70.1364
+S   46.5002 48.5590 70.1295
+S   46.6153 48.6075 70.1922
+S   46.7188 48.6390 70.2774
+S   46.7395 48.5265 70.3915
+S   46.6794 48.3582 70.5211
+S   46.5858 48.3297 70.6736
+S   46.5444 48.2902 70.9515
+S   46.5669 48.2712 71.3118
+S   46.5404 48.3770 71.7153
+S   46.4773 48.5023 72.0064
+S   46.3555 48.5515 72.2248
+S   46.2301 48.5109 72.4764
+S   46.0871 48.4628 72.6572
+S   45.9055 48.4666 72.6014
+S   45.7190 48.4234 72.5591
+S   45.4923 48.3755 72.5203
+S   45.2698 48.1464 72.4988
+S   45.0207 47.9729 72.5070
+S   44.7813 47.8455 72.5501
+S   44.5121 47.7506 72.4784
+S   44.2339 47.7830 72.4074
+S   44.0795 47.7627 72.2508
+S   43.9790 47.6980 72.0803
+S   43.8984 47.7367 71.9174
+S   43.8746 47.8552 71.8913
+S   43.9136 47.8660 71.9252
+S   43.9609 47.9407 71.8579
+S   43.9602 47.9862 71.8503
+S   43.9246 47.9825 71.9503
+S   43.7856 47.9544 72.0493
+S   43.6508 47.8859 72.1392
+S   43.5287 47.8610 72.2351
+S   43.4404 47.7498 72.3475
+S   43.4205 47.6009 72.5146
+S   43.4103 47.6091 72.6102
+S   43.4329 47.6353 72.6952
+S   43.5012 47.6556 72.9151
+S   43.4893 47.6143 73.1146
+S   43.4718 47.6091 73.2855
+S   43.4119 47.6021 73.3223
+S   43.3333 47.5856 73.2729
+S   43.2267 47.5224 73.3998
+S   43.0596 47.5049 73.6793

2e27_ligand_native_112/MCpath25.xyz ADDED Viewed

	@@ -0,0 +1,121 @@

+119
+119
+S   44.1187 46.2601 66.9729
+S   44.1087 46.2497 67.1267
+S   44.1886 46.2515 67.2235
+S   44.2897 46.3500 67.2282
+S   44.3113 46.5014 67.3529
+S   44.4012 46.6500 67.4800
+S   44.4846 46.7932 67.5573
+S   44.6255 46.8523 67.5967
+S   44.7107 46.9183 67.4770
+S   44.7938 46.8306 67.2977
+S   44.8785 46.8431 67.2176
+S   44.7815 46.9177 67.2404
+S   44.6524 46.9544 67.3290
+S   44.7138 46.9904 67.2888
+S   44.7361 46.9060 67.2074
+S   44.6166 46.8670 67.0940
+S   44.4206 46.8041 67.0483
+S   44.3008 46.7323 67.1089
+S   44.2626 46.7125 67.1988
+S   44.3303 46.5971 67.2627
+S   44.2991 46.5547 67.2697
+S   44.2802 46.6237 67.2672
+S   44.2823 46.7537 67.3832
+S   44.4511 46.8256 67.4643
+S   44.5284 46.7836 67.3416
+S   44.4995 46.7873 67.2219
+S   44.5180 46.7849 67.2729
+S   44.5138 46.7880 67.3182
+S   44.5230 46.6987 67.4084
+S   44.4509 46.6449 67.3861
+S   44.3433 46.5266 67.3016
+S   44.3013 46.3010 67.3420
+S   44.3247 46.1998 67.4426
+S   44.2798 46.1340 67.4562
+S   44.2522 46.1894 67.4727
+S   44.2621 46.1837 67.4898
+S   44.2590 46.1656 67.4869
+S   44.2436 46.2078 67.5472
+S   44.2842 46.2079 67.4500
+S   44.3262 46.2075 67.3065
+S   44.2428 46.2394 67.2803
+S   44.2100 46.2830 67.3254
+S   44.3051 46.3433 67.4751
+S   44.4366 46.4105 67.5509
+S   44.5689 46.5097 67.4798
+S   44.7007 46.5273 67.4242
+S   44.7353 46.6295 67.4544
+S   44.7118 46.7611 67.4672
+S   44.7415 46.7541 67.5069
+S   44.7342 46.7240 67.4644
+S   44.7489 46.6559 67.5000
+S   44.7044 46.5890 67.6886
+S   44.7669 46.6960 68.0517
+S   44.8630 46.7988 68.7483
+S   45.0481 46.8030 69.3954
+S   45.1017 46.8908 69.8205
+S   45.0548 46.9462 70.0764
+S   44.9557 46.9517 70.2969
+S   44.9652 46.9016 70.3149
+S   45.0122 46.9861 70.2273
+S   45.1366 47.0831 70.0500
+S   45.2447 47.2027 69.9417
+S   45.3567 47.2678 69.9398
+S   45.4134 47.3104 69.9404
+S   45.4225 47.2360 70.0232
+S   45.4768 47.2103 70.1140
+S   45.5581 47.2528 70.1360
+S   45.5819 47.2321 70.2122
+S   45.6894 47.2345 70.3017
+S   45.7310 47.2634 70.3733
+S   45.8379 47.1476 70.3867
+S   45.8616 47.2054 70.4374
+S   45.8278 47.3532 70.5394
+S   45.9016 47.4866 70.5424
+S   46.0049 47.5680 70.5962
+S   46.1752 47.5805 70.6960
+S   46.2596 47.4332 70.7444
+S   46.2527 47.2603 70.8251
+S   46.2202 47.2080 70.9173
+S   46.1685 47.3062 71.0081
+S   46.0976 47.3262 71.0312
+S   46.0813 47.3826 71.0320
+S   46.0412 47.4192 71.0526
+S   46.1386 47.3852 71.1750
+S   46.3246 47.4152 71.3635
+S   46.4726 47.4545 71.5575
+S   46.5246 47.4715 71.7539
+S   46.3440 47.5789 71.8854
+S   46.1654 47.6179 72.0064
+S   46.0125 47.5752 72.0311
+S   45.9001 47.4909 72.1092
+S   45.6635 47.3924 72.2096
+S   45.4062 47.3156 72.3539
+S   45.2248 47.2447 72.5725
+S   45.1225 47.1973 72.6976
+S   45.1964 47.0702 72.8913
+S   45.1538 46.9986 72.9997
+S   45.1971 46.9508 72.9835
+S   45.3822 46.8976 72.8303
+S   45.6084 46.8239 72.6816
+S   45.7045 46.8078 72.5484
+S   45.6803 46.7137 72.3956
+S   45.7655 46.5419 72.3919
+S   45.7874 46.4203 72.4027
+S   45.6622 46.3266 72.3949
+S   45.5589 46.1958 72.3372
+S   45.5565 46.1521 72.3200
+S   45.4840 46.2044 72.2800
+S   45.3749 46.2595 72.3276
+S   45.3307 46.2009 72.3851
+S   45.1928 46.0529 72.4587
+S   45.0750 45.7995 72.4860
+S   45.0459 45.6758 72.4784
+S   45.0346 45.6037 72.4555
+S   44.9838 45.6060 72.4763
+S   44.8545 45.4979 72.4373
+S   44.6420 45.3317 72.4069
+S   44.5373 45.1431 72.4123
+S   44.4717 44.8400 72.3912

2e27_ligand_native_112/MCpath26.xyz ADDED Viewed

	@@ -0,0 +1,96 @@

+94
+94
+S   44.3510 46.1850 67.1619
+S   44.2972 46.2464 67.1724
+S   44.3196 46.3504 67.1811
+S   44.3270 46.4923 67.1798
+S   44.3484 46.6393 67.2202
+S   44.4994 46.6209 67.2520
+S   44.5385 46.5797 67.2861
+S   44.5380 46.5383 67.3608
+S   44.6093 46.4139 67.4035
+S   44.7322 46.3908 67.4223
+S   44.7253 46.4199 67.3597
+S   44.6561 46.5390 67.2338
+S   44.5872 46.6244 67.1292
+S   44.5032 46.6657 67.1566
+S   44.5035 46.7154 67.2495
+S   44.5532 46.7496 67.3793
+S   44.5413 46.7806 67.4280
+S   44.6039 46.6907 67.3595
+S   44.6336 46.7162 67.2782
+S   44.6792 46.7290 67.1872
+S   44.6490 46.7234 67.2353
+S   44.6028 46.6319 67.3382
+S   44.5076 46.5739 67.4126
+S   44.3213 46.5784 67.5628
+S   44.3126 46.4535 67.6926
+S   44.4015 46.3684 67.9188
+S   44.5126 46.3744 68.2078
+S   44.6840 46.3861 68.5446
+S   44.7376 46.4546 68.9070
+S   44.7086 46.5849 69.1378
+S   44.7025 46.5977 69.2336
+S   44.6940 46.6968 69.3919
+S   44.7348 46.8366 69.4913
+S   44.7915 46.8904 69.5053
+S   44.8789 46.8611 69.5252
+S   44.9271 46.9044 69.5711
+S   44.9352 46.9137 69.6176
+S   44.8582 46.9686 69.6661
+S   44.8251 46.9343 69.8239
+S   44.8253 46.9460 69.9590
+S   44.8798 46.9586 70.0295
+S   44.8645 46.9823 70.1594
+S   44.7747 46.9445 70.2537
+S   44.8844 46.7926 70.3433
+S   44.9233 46.7742 70.4101
+S   44.9903 46.8159 70.5801
+S   44.9274 46.8687 70.7418
+S   44.6779 46.9836 70.8940
+S   44.5812 47.1342 70.9594
+S   44.5219 47.2781 71.0067
+S   44.5778 47.3445 71.0232
+S   44.7655 47.4540 71.0462
+S   44.9644 47.6539 71.1014
+S   45.1425 47.8551 71.2109
+S   45.3433 48.0007 71.3556
+S   45.3766 48.0979 71.4578
+S   45.4781 48.2099 71.4418
+S   45.6440 48.2608 71.4797
+S   45.6948 48.3782 71.3746
+S   45.7912 48.4752 71.2266
+S   45.9332 48.4674 71.1650
+S   45.9871 48.4506 71.0966
+S   46.1073 48.4622 71.0138
+S   46.2918 48.4719 70.9598
+S   46.5775 48.5312 70.9791
+S   46.7722 48.7018 71.0970
+S   46.8906 48.8117 71.2536
+S   46.9911 48.9455 71.4741
+S   47.0637 48.9811 71.6001
+S   47.0544 48.9764 71.6474
+S   47.1026 48.8640 71.5953
+S   47.1172 48.7864 71.4929
+S   47.1574 48.7760 71.3194
+S   47.2413 48.7095 71.1952
+S   47.3758 48.5882 71.1770
+S   47.5440 48.5435 71.1637
+S   47.7151 48.4667 71.2381
+S   47.7740 48.4312 71.2613
+S   47.7499 48.3821 71.2204
+S   47.7171 48.3091 71.1624
+S   47.7998 48.2309 71.1466
+S   47.8410 48.2487 71.1640
+S   47.9318 48.2628 71.1475
+S   48.0499 48.3816 71.1767
+S   48.1379 48.4915 71.2038
+S   48.2553 48.4785 71.2091
+S   48.4366 48.3349 71.2228
+S   48.5111 48.2770 71.3328
+S   48.5169 48.3005 71.4822
+S   48.6080 48.3552 71.6508
+S   48.6984 48.4889 71.8842
+S   48.6919 48.6788 72.0858
+S   48.6440 48.7882 72.4335
+S   48.5813 48.7772 72.7025

2e27_ligand_native_112/MCpath27.xyz ADDED Viewed

	@@ -0,0 +1,84 @@

+82
+82
+S   44.1952 46.4038 67.0442
+S   44.1128 46.5114 67.1915
+S   44.1082 46.5758 67.3165
+S   44.1376 46.5702 67.3139
+S   44.2527 46.5287 67.3542
+S   44.3082 46.5517 67.3088
+S   44.3536 46.5716 67.3170
+S   44.4339 46.5518 67.1945
+S   44.4635 46.5600 67.1749
+S   44.4823 46.5422 67.1802
+S   44.5180 46.5713 67.2030
+S   44.5003 46.5603 67.2811
+S   44.4353 46.5398 67.2943
+S   44.3864 46.5301 67.3363
+S   44.3746 46.4627 67.4088
+S   44.4363 46.5430 67.4792
+S   44.5817 46.6754 67.5591
+S   44.6214 46.7843 67.6350
+S   44.5514 46.9165 67.6847
+S   44.5898 46.9409 67.8004
+S   44.7027 46.9070 68.1205
+S   44.6666 46.9653 68.3667
+S   44.5735 46.9909 68.7657
+S   44.4069 46.9659 69.0069
+S   44.3881 46.9870 69.1661
+S   44.4277 46.9590 69.2955
+S   44.5098 46.9432 69.3506
+S   44.6202 46.9329 69.3258
+S   44.7798 46.9694 69.3553
+S   44.8778 46.9331 69.4155
+S   45.0026 46.8099 69.4791
+S   45.0749 46.7050 69.5916
+S   45.1201 46.7249 69.5284
+S   45.2660 46.8260 69.4322
+S   45.6165 46.8835 69.3383
+S   45.9290 46.9582 69.2623
+S   46.1036 46.9949 69.1351
+S   46.1821 46.8678 68.9780
+S   46.2180 46.7567 68.8401
+S   46.2211 46.7418 68.7500
+S   46.1426 46.7728 68.7568
+S   46.0285 46.8114 68.7812
+S   45.9602 46.7529 68.8069
+S   45.8904 46.6987 68.9471
+S   45.7926 46.6452 69.1147
+S   45.7346 46.4570 69.2243
+S   45.5758 46.4572 69.3513
+S   45.5385 46.5360 69.4355
+S   45.6345 46.6041 69.4794
+S   45.5619 46.6057 69.4721
+S   45.4589 46.5423 69.4787
+S   45.4351 46.4378 69.4863
+S   45.3519 46.4469 69.5591
+S   45.3441 46.3647 69.6595
+S   45.3157 46.4169 69.8323
+S   45.2640 46.5437 70.2471
+S   45.2709 46.6293 70.7700
+S   45.2832 46.6004 71.0918
+S   45.2778 46.5552 71.3824
+S   45.2913 46.6927 71.5578
+S   45.3163 46.9232 71.6554
+S   45.3332 46.9936 71.6411
+S   45.3468 46.9894 71.6072
+S   45.3255 46.9539 71.5448
+S   45.3965 46.8302 71.5605
+S   45.4605 46.7756 71.6197
+S   45.4148 46.8891 71.7330
+S   45.3856 46.8493 71.7560
+S   45.4630 46.7617 71.7778
+S   45.5445 46.7355 71.7242
+S   45.5722 46.8192 71.7251
+S   45.5638 46.9077 71.8352
+S   45.4275 46.8714 72.0938
+S   45.3806 46.9298 72.3096
+S   45.4754 46.9243 72.5296
+S   45.2939 46.8437 72.6781
+S   45.0592 46.7159 72.8530
+S   44.8107 46.7063 73.0769
+S   44.5301 46.8085 73.2117
+S   44.3758 46.9510 73.4006
+S   44.2429 47.0153 73.5293
+S   44.1565 47.0475 73.6225

2e27_ligand_native_112/MCpath28.xyz ADDED Viewed

	@@ -0,0 +1,104 @@

+102
+102
+S   44.0820 46.1488 67.2266
+S   44.1563 46.1516 67.2807
+S   44.2038 46.1070 67.3388
+S   44.2876 46.0804 67.3032
+S   44.3839 46.1649 67.2610
+S   44.4181 46.3331 67.3074
+S   44.4379 46.4976 67.3317
+S   44.4914 46.6430 67.3421
+S   44.5210 46.7468 67.3958
+S   44.4732 46.7567 67.4853
+S   44.5635 46.8025 67.5388
+S   44.6190 46.8337 67.5549
+S   44.5813 46.8393 67.4504
+S   44.4994 46.7008 67.3959
+S   44.3895 46.6114 67.3853
+S   44.3020 46.5625 67.3835
+S   44.2092 46.5983 67.4582
+S   44.1948 46.5427 67.4907
+S   44.2570 46.5002 67.4878
+S   44.4005 46.5104 67.4272
+S   44.4356 46.5956 67.4660
+S   44.4666 46.6554 67.5179
+S   44.5540 46.7389 67.4108
+S   44.5635 46.7727 67.2198
+S   44.4982 46.7134 67.1663
+S   44.5499 46.7832 67.1213
+S   44.5088 46.7965 67.1089
+S   44.4721 46.7924 67.1651
+S   44.4246 46.7228 67.2866
+S   44.3266 46.5868 67.3979
+S   44.2397 46.4356 67.3871
+S   44.3267 46.2613 67.3421
+S   44.2997 46.2247 67.3669
+S   44.1867 46.3145 67.3256
+S   44.2008 46.3956 67.3309
+S   44.2111 46.4589 67.4009
+S   44.1767 46.5277 67.3778
+S   44.1776 46.5299 67.3799
+S   44.3430 46.5387 67.3159
+S   44.5112 46.5046 67.2844
+S   44.6562 46.4870 67.2921
+S   44.6876 46.4510 67.3481
+S   44.6346 46.5012 67.5406
+S   44.6701 46.5002 67.6624
+S   44.6089 46.6406 67.6816
+S   44.4583 46.8310 67.6283
+S   44.5135 46.8702 67.5258
+S   44.6746 46.8265 67.5095
+S   44.8153 46.7675 67.6258
+S   44.7416 46.8099 67.7965
+S   44.6301 46.9743 68.2728
+S   44.6179 46.9991 68.9384
+S   44.5631 47.1524 69.3375
+S   44.4749 47.3822 69.6687
+S   44.3889 47.5258 69.9918
+S   44.3080 47.6099 70.2432
+S   44.2587 47.5785 70.4538
+S   44.2593 47.5884 70.5343
+S   44.2438 47.6358 70.5577
+S   44.2139 47.6013 70.5843
+S   44.0749 47.5452 70.6057
+S   43.8878 47.6156 70.5266
+S   43.7609 47.5821 70.5120
+S   43.6078 47.4937 70.4459
+S   43.5623 47.3311 70.4729
+S   43.5263 47.1224 70.5841
+S   43.4935 47.0240 70.6893
+S   43.4469 46.9292 70.8086
+S   43.4801 46.8424 70.8618
+S   43.5176 46.7367 70.9727
+S   43.4931 46.6397 71.0787
+S   43.4755 46.5869 71.1714
+S   43.2980 46.6034 71.2218
+S   43.2518 46.6441 71.2897
+S   43.2242 46.6510 71.3845
+S   43.2438 46.5881 71.6051
+S   43.3545 46.6795 71.6798
+S   43.4276 46.8846 71.6598
+S   43.4993 47.0232 71.6814
+S   43.5139 47.1438 71.7263
+S   43.4852 47.3521 71.7972
+S   43.4829 47.5233 71.9126
+S   43.4874 47.7081 72.1882
+S   43.5201 47.9690 72.4599
+S   43.5948 48.2076 72.6769
+S   43.5765 48.3899 72.7459
+S   43.4773 48.4435 72.7672
+S   43.4838 48.3605 72.8421
+S   43.5745 48.2511 72.9076
+S   43.6262 48.2861 72.9306
+S   43.6340 48.3282 72.9597
+S   43.5833 48.2863 73.0700
+S   43.5415 48.3066 73.2214
+S   43.5053 48.4400 73.2650
+S   43.3983 48.4817 73.2548
+S   43.2815 48.4388 73.3003
+S   43.2119 48.3700 73.2791
+S   43.1174 48.3895 73.2501
+S   42.9281 48.3593 73.2683
+S   42.7680 48.3757 73.3067
+S   42.6167 48.3732 73.4293
+S   42.4534 48.3622 73.6599

2e27_ligand_native_112/MCpath29.xyz ADDED Viewed

	@@ -0,0 +1,77 @@

+75
+75
+S   44.1481 46.2898 66.8472
+S   44.2559 46.3474 67.0202
+S   44.2463 46.4387 67.1189
+S   44.2523 46.5140 67.1672
+S   44.2405 46.6305 67.1929
+S   44.3494 46.6809 67.2377
+S   44.3800 46.7533 67.2536
+S   44.3406 46.7719 67.2813
+S   44.2523 46.6874 67.2270
+S   44.2559 46.5125 67.1448
+S   44.3233 46.4731 67.1627
+S   44.3871 46.4524 67.1776
+S   44.3723 46.3909 67.2098
+S   44.3029 46.3724 67.2511
+S   44.4032 46.4005 67.3454
+S   44.6089 46.4421 67.4062
+S   44.6803 46.4664 67.4430
+S   44.7930 46.4564 67.5345
+S   44.8665 46.5626 67.6434
+S   44.9198 46.6363 67.7285
+S   44.9321 46.6753 67.8862
+S   44.9341 46.7281 68.0947
+S   44.9121 46.7599 68.3100
+S   44.9670 46.7240 68.6081
+S   45.0831 46.7402 68.7771
+S   45.1628 46.8032 68.7861
+S   45.2000 46.8136 68.7417
+S   45.2375 46.8640 68.6647
+S   45.3785 46.9075 68.5995
+S   45.5990 46.8800 68.5816
+S   45.6942 46.7799 68.5001
+S   45.6405 46.7494 68.5552
+S   45.6898 46.6766 68.7781
+S   45.6718 46.6785 68.9140
+S   45.5592 46.6813 69.0830
+S   45.5041 46.7109 69.3067
+S   45.4595 46.8271 69.6056
+S   45.4293 46.9477 69.8435
+S   45.4165 46.9688 69.9637
+S   45.3418 46.9818 69.9591
+S   45.4265 46.9840 69.8858
+S   45.4951 47.0583 69.7977
+S   45.5002 47.2386 69.7005
+S   45.5020 47.2840 69.7671
+S   45.4823 47.2165 69.9357
+S   45.4898 47.2735 70.0668
+S   45.5098 47.5003 70.1767
+S   45.5591 47.7704 70.3058
+S   45.6509 48.0690 70.5660
+S   45.6691 48.4323 70.8160
+S   45.7612 48.6773 71.0485
+S   45.8439 48.7175 71.2261
+S   45.8567 48.7942 71.2559
+S   45.8872 48.8500 71.2418
+S   45.8772 48.7985 71.2979
+S   45.8253 48.7734 71.4131
+S   45.7937 48.7446 71.5286
+S   45.7096 48.7361 71.6507
+S   45.7277 48.6769 71.8432
+S   45.5900 48.5936 72.0103
+S   45.4764 48.4389 72.1556
+S   45.2523 48.3446 72.2780
+S   44.9564 48.3238 72.3793
+S   44.6141 48.3540 72.3910
+S   44.4127 48.2781 72.4315
+S   44.3047 48.1908 72.5420
+S   44.3662 48.1189 72.7385
+S   44.4563 48.1529 72.9053
+S   44.4269 48.1789 73.0314
+S   44.3919 48.1399 73.2002
+S   44.3797 48.1213 73.2504
+S   44.3763 47.9427 73.2742
+S   44.3663 47.7880 73.3865
+S   44.3917 47.6918 73.5425
+S   44.3758 47.7010 73.6130

2e27_ligand_native_112/MCpath3.xyz ADDED Viewed

	@@ -0,0 +1,72 @@

+70
+70
+S   44.1999 46.4544 67.3589
+S   44.1713 46.3956 67.3691
+S   44.1891 46.3019 67.3520
+S   44.1182 46.2058 67.3217
+S   44.0536 46.2915 67.2926
+S   44.0417 46.4038 67.2301
+S   44.1160 46.5070 67.1339
+S   44.2771 46.6179 67.1874
+S   44.3594 46.7590 67.3326
+S   44.4038 46.8360 67.3612
+S   44.4263 46.8564 67.3294
+S   44.3722 46.7825 67.3038
+S   44.3931 46.6690 67.3363
+S   44.4131 46.5865 67.4136
+S   44.4494 46.5882 67.3832
+S   44.3929 46.6266 67.3540
+S   44.2989 46.6666 67.3400
+S   44.3005 46.6497 67.3029
+S   44.4217 46.5853 67.4015
+S   44.5724 46.5687 67.3883
+S   44.5901 46.5079 67.4781
+S   44.5852 46.5551 67.4946
+S   44.5595 46.6733 67.4905
+S   44.6190 46.7412 67.4850
+S   44.7911 46.8720 67.4654
+S   44.9593 46.8578 67.5834
+S   45.0223 46.9057 67.7043
+S   45.0707 46.9766 67.9246
+S   45.2426 46.9813 68.1593
+S   45.3898 46.8989 68.3128
+S   45.5579 46.9271 68.5137
+S   45.7374 46.9535 68.7874
+S   45.8152 46.9006 69.0454
+S   45.7892 46.8464 69.3477
+S   45.5823 46.8373 69.5150
+S   45.2944 46.9245 69.6306
+S   45.1730 46.9130 69.7816
+S   45.1637 46.9162 69.9000
+S   45.1662 46.9291 69.9876
+S   45.1635 46.8487 70.0802
+S   45.1021 46.8165 70.1490
+S   45.0784 46.7933 70.1228
+S   45.0926 46.8043 70.0811
+S   45.1532 46.7306 70.0614
+S   45.1734 46.5959 70.0257
+S   45.2216 46.5429 69.9906
+S   45.3056 46.4318 69.9781
+S   45.3113 46.3776 70.0412
+S   45.3188 46.3200 70.2197
+S   45.1608 46.3718 70.3260
+S   45.2146 46.5236 70.5103
+S   45.3942 46.5558 70.8641
+S   45.6345 46.5211 71.2205
+S   45.8468 46.4166 71.3777
+S   46.0435 46.4514 71.5221
+S   46.1871 46.4581 71.7482
+S   46.2918 46.4699 71.8971
+S   46.2410 46.4613 71.9121
+S   46.0432 46.4574 71.7835
+S   45.9140 46.4677 71.5727
+S   45.8888 46.4351 71.5378
+S   45.7088 46.3049 71.5934
+S   45.5292 46.2741 71.6402
+S   45.4171 46.2206 71.6717
+S   45.2590 46.1576 71.7142
+S   45.1809 46.0786 71.8582
+S   45.2802 45.9469 71.9874
+S   45.3262 45.6173 72.0834
+S   45.2979 45.2942 72.2017
+S   45.0491 44.9972 72.2701

2e27_ligand_native_112/MCpath30.xyz ADDED Viewed

	@@ -0,0 +1,59 @@

+57
+57
+S   44.0345 45.9477 67.1651
+S   44.0493 46.0740 67.2265
+S   44.0980 46.2099 67.3559
+S   44.1408 46.4026 67.4469
+S   44.1940 46.5410 67.4215
+S   44.2512 46.6031 67.3913
+S   44.2879 46.6597 67.3096
+S   44.3129 46.7118 67.1551
+S   44.3078 46.6559 67.0389
+S   44.3385 46.5426 67.0259
+S   44.3559 46.4966 67.1920
+S   44.3768 46.4286 67.1973
+S   44.3578 46.5100 67.2265
+S   44.4288 46.6394 67.2156
+S   44.4353 46.7836 67.3246
+S   44.4166 46.7924 67.4710
+S   44.4849 46.7850 67.5086
+S   44.4917 46.7748 67.4431
+S   44.5044 46.7126 67.3925
+S   44.5020 46.7414 67.4112
+S   44.4773 46.7226 67.4042
+S   44.5295 46.6302 67.4710
+S   44.5575 46.6285 67.5802
+S   44.5466 46.5907 67.6214
+S   44.6210 46.5901 67.6388
+S   44.7261 46.4908 67.5401
+S   44.7040 46.5057 67.4647
+S   44.6850 46.5188 67.4684
+S   44.6241 46.5036 67.5158
+S   44.6169 46.3863 67.5919
+S   44.6625 46.3496 67.5675
+S   44.6279 46.3874 67.5056
+S   44.5338 46.5085 67.4773
+S   44.4026 46.5245 67.5339
+S   44.4220 46.4212 67.5740
+S   44.6101 46.2475 67.5600
+S   44.5479 46.0454 67.4912
+S   44.3539 45.8125 67.4319
+S   44.1875 45.5411 67.4635
+S   44.0622 45.1439 67.5486
+S   43.9580 44.9042 67.5479
+S   43.9348 44.9437 67.6292
+S   43.8805 44.8945 67.6004
+S   43.7816 44.9080 67.5081
+S   43.6261 45.0127 67.4903
+S   43.6447 45.0826 67.4394
+S   43.6466 45.0541 67.3588
+S   43.6845 44.9467 67.3330
+S   43.6832 44.8443 67.3592
+S   43.6024 44.7289 67.2633
+S   43.5000 44.7954 67.1978
+S   43.4615 44.8685 67.2692
+S   43.4712 44.8678 67.3067
+S   43.5084 44.8564 67.4292
+S   43.5540 44.7176 67.5790
+S   43.5541 44.5505 67.6619
+S   43.5113 44.4344 67.7833

2e27_ligand_native_112/MCpath31.xyz ADDED Viewed

	@@ -0,0 +1,157 @@

+155
+155
+S   43.9732 46.0618 67.1119
+S   43.8970 46.1464 67.1920
+S   43.8899 46.3072 67.2366
+S   43.8120 46.4041 67.3118
+S   43.8169 46.4104 67.3807
+S   43.8734 46.4378 67.3274
+S   43.8389 46.4142 67.3811
+S   43.7643 46.3935 67.3660
+S   43.7372 46.4349 67.3660
+S   43.7968 46.3464 67.4245
+S   43.8658 46.2600 67.4896
+S   43.8232 46.3090 67.4536
+S   43.7236 46.4074 67.3196
+S   43.6444 46.3982 67.2125
+S   43.7482 46.3453 67.1426
+S   43.8371 46.3522 67.1745
+S   43.8139 46.4493 67.2912
+S   43.8462 46.5752 67.2694
+S   43.8391 46.6494 67.2194
+S   43.8331 46.6237 67.2065
+S   43.7903 46.6297 67.1979
+S   43.7731 46.5286 67.2276
+S   43.7240 46.4054 67.2702
+S   43.7830 46.2981 67.3181
+S   43.6383 46.1914 67.3221
+S   43.3936 46.1885 67.4025
+S   43.2264 46.2449 67.5254
+S   43.2619 46.3144 67.6068
+S   43.2721 46.3832 67.7195
+S   43.3165 46.3815 68.0085
+S   43.3697 46.3548 68.3520
+S   43.4645 46.3384 68.7910
+S   43.7144 46.3618 69.1282
+S   43.8391 46.4253 69.2916
+S   43.9799 46.5748 69.4548
+S   44.1238 46.8386 69.4981
+S   44.2802 47.0152 69.5220
+S   44.5007 47.0753 69.5894
+S   44.6640 47.1589 69.4688
+S   44.8306 47.2571 69.3076
+S   45.0790 47.3877 69.2069
+S   45.3147 47.4308 69.0863
+S   45.4117 47.3469 69.0531
+S   45.3771 47.3713 68.9917
+S   45.4454 47.3041 68.7950
+S   45.5114 47.2533 68.5419
+S   45.6184 47.2512 68.3002
+S   45.7036 47.2283 68.0121
+S   45.7774 47.2769 67.8084
+S   45.8254 47.3826 67.7084
+S   45.7301 47.5038 67.6237
+S   45.7002 47.6796 67.4798
+S   45.7970 47.7841 67.4000
+S   45.9254 47.7132 67.3934
+S   46.0295 47.6148 67.3638
+S   46.0726 47.5750 67.3091
+S   46.0731 47.6108 67.2707
+S   45.9835 47.6902 67.3434
+S   45.9086 47.7150 67.3487
+S   45.9500 47.7389 67.2458
+S   46.0423 47.7146 67.3000
+S   46.0107 47.8794 67.3330
+S   46.0103 47.8344 67.3918
+S   45.9804 47.7675 67.4492
+S   45.9082 47.7239 67.5896
+S   45.8305 47.5832 67.6640
+S   45.7808 47.4978 67.6410
+S   45.6570 47.4665 67.5138
+S   45.5421 47.3759 67.4034
+S   45.3545 47.4226 67.3591
+S   45.2963 47.5169 67.2441
+S   45.3420 47.4514 67.3229
+S   45.3366 47.4264 67.4052
+S   45.3099 47.4496 67.3721
+S   45.2419 47.3663 67.3335
+S   45.2958 47.1737 67.3725
+S   45.2309 47.1961 67.4336
+S   45.0962 47.2761 67.4502
+S   45.0807 47.2505 67.4209
+S   45.1628 47.2373 67.3314
+S   45.3095 47.2336 67.3095
+S   45.4462 47.3338 67.4374
+S   45.5162 47.5213 67.4926
+S   45.5619 47.6987 67.4374
+S   45.6117 47.6730 67.3526
+S   45.5478 47.6749 67.3881
+S   45.4335 47.5727 67.5072
+S   45.3546 47.4043 67.5206
+S   45.3594 47.2598 67.5578
+S   45.3805 47.2442 67.5312
+S   45.4368 47.2450 67.5108
+S   45.4339 47.2831 67.4880
+S   45.4154 47.3480 67.3701
+S   45.4664 47.2559 67.4320
+S   45.5484 47.1251 67.4917
+S   45.5220 47.1555 67.5568
+S   45.5928 47.2596 67.5342
+S   45.5469 47.3192 67.5952
+S   45.4963 47.4876 67.7150
+S   45.5503 47.5489 68.1236
+S   45.6461 47.5492 68.9212
+S   45.8021 47.5325 69.6454
+S   45.9628 47.6190 70.0631
+S   46.1070 47.7799 70.2966
+S   46.3784 47.8893 70.4192
+S   46.5555 47.8316 70.4501
+S   46.7467 47.7560 70.4448
+S   46.7343 47.7440 70.3230
+S   46.6897 47.6744 70.1140
+S   46.6342 47.6596 69.8125
+S   46.6821 47.5525 69.6839
+S   46.7080 47.4573 69.6528
+S   46.7215 47.3715 69.7260
+S   46.6697 47.2703 69.7870
+S   46.6464 47.0287 69.8197
+S   46.6136 46.9271 69.8924
+S   46.5844 46.8460 69.9132
+S   46.5930 46.8613 70.0160
+S   46.5129 46.8294 70.1425
+S   46.4224 46.7246 70.2003
+S   46.2949 46.6477 70.2977
+S   46.1334 46.6022 70.4369
+S   45.9904 46.3689 70.7215
+S   45.7804 46.1575 71.0277
+S   45.6856 46.0318 71.2387
+S   45.6210 46.0740 71.4583
+S   45.4769 46.1714 71.6933
+S   45.4690 46.3920 71.7532
+S   45.6208 46.6321 71.7854
+S   45.6276 46.8362 71.8741
+S   45.6606 47.0560 71.9600
+S   45.6944 47.3027 71.9368
+S   45.6281 47.4894 71.8379
+S   45.5431 47.4522 71.7213
+S   45.3805 47.3956 71.7052
+S   45.3674 47.3785 71.7463
+S   45.3613 47.4595 71.7580
+S   45.3983 47.6201 71.7999
+S   45.4384 47.7015 72.0608
+S   45.5046 47.7001 72.3570
+S   45.4797 47.7335 72.5555
+S   45.4074 47.6662 72.7510
+S   45.3400 47.5022 72.8804
+S   45.3141 47.4526 72.9929
+S   45.3116 47.4552 73.1787
+S   45.4371 47.4075 73.3612
+S   45.4269 47.3657 73.4601
+S   45.2861 47.4543 73.5284
+S   45.2326 47.4852 73.5823
+S   45.2108 47.5372 73.5756
+S   45.2646 47.5503 73.5868
+S   45.3368 47.5914 73.5186
+S   45.3492 47.7204 73.4719
+S   45.4446 47.7463 73.5622
+S   45.5725 47.7431 73.7326

2e27_ligand_native_112/MCpath32.xyz ADDED Viewed

	@@ -0,0 +1,106 @@

+104
+104
+S   43.8646 46.0792 67.1195
+S   43.9030 46.1137 67.1930
+S   43.9703 46.1740 67.1928
+S   43.9894 46.2553 67.1868
+S   43.9752 46.3366 67.2494
+S   43.9594 46.4504 67.3760
+S   43.9306 46.4752 67.4563
+S   43.9142 46.4218 67.4274
+S   43.8269 46.4382 67.4123
+S   43.7955 46.4726 67.3800
+S   43.9505 46.4576 67.2653
+S   44.0013 46.4347 67.2120
+S   43.9754 46.4168 67.0860
+S   43.8733 46.4661 67.0145
+S   43.8382 46.4501 67.0502
+S   43.8280 46.4527 67.0996
+S   43.8151 46.4617 67.1663
+S   43.8378 46.4574 67.2446
+S   43.7872 46.4564 67.3365
+S   43.7057 46.4847 67.4287
+S   43.6278 46.5024 67.5332
+S   43.5533 46.5665 67.6467
+S   43.5748 46.5921 67.7828
+S   43.6822 46.4754 67.9082
+S   43.8002 46.4454 68.0791
+S   43.8677 46.4381 68.2537
+S   43.8441 46.4526 68.4978
+S   43.8417 46.5169 68.7520
+S   43.8276 46.6069 68.8854
+S   43.8761 46.7658 68.9868
+S   43.9895 46.8612 69.1382
+S   43.9876 46.8916 69.3719
+S   43.9603 46.9662 69.4991
+S   43.9524 46.9946 69.6296
+S   43.9967 46.9358 69.7003
+S   44.1339 46.8930 69.7013
+S   44.1405 46.9901 69.6424
+S   44.2154 46.9903 69.6153
+S   44.3074 46.9778 69.6534
+S   44.3502 46.8998 69.7015
+S   44.2984 46.8981 69.6870
+S   44.2366 46.9742 69.8029
+S   44.2934 47.0728 69.9636
+S   44.3329 47.2026 70.0697
+S   44.3248 47.3600 70.1843
+S   44.3395 47.5218 70.2897
+S   44.4351 47.7209 70.3282
+S   44.5037 47.8190 70.3703
+S   44.6690 47.9135 70.4408
+S   44.8061 47.9563 70.6291
+S   44.7767 48.0077 70.8242
+S   44.8466 47.9550 71.1196
+S   44.8402 47.8200 71.3690
+S   44.6370 47.7842 71.4991
+S   44.5344 47.8180 71.5711
+S   44.5105 47.8195 71.6632
+S   44.4365 47.7426 71.8135
+S   44.3404 47.6760 71.9102
+S   44.1910 47.6167 71.9743
+S   43.9908 47.6970 71.9887
+S   43.7961 47.7461 71.9229
+S   43.6475 47.7490 71.7796
+S   43.4998 47.6671 71.6857
+S   43.2958 47.5583 71.6024
+S   43.2080 47.3687 71.5539
+S   43.0742 47.3058 71.3841
+S   42.9607 47.3100 71.1841
+S   42.8311 47.3264 70.9547
+S   42.7085 47.3783 70.7619
+S   42.6488 47.2971 70.5758
+S   42.6646 47.2676 70.4377
+S   42.5955 47.2073 70.4153
+S   42.6751 47.3059 70.4334
+S   42.7281 47.3566 70.4717
+S   42.7396 47.3633 70.4964
+S   42.6760 47.3828 70.4817
+S   42.4848 47.4226 70.5659
+S   42.3113 47.5033 70.7327
+S   42.3302 47.4794 71.0771
+S   42.2954 47.3269 71.4342
+S   42.1628 47.3398 71.7726
+S   42.1623 47.4072 72.1850
+S   42.2264 47.5638 72.5087
+S   42.2427 47.8169 72.6556
+S   42.3475 47.8728 72.8230
+S   42.4356 47.8952 72.8057
+S   42.5218 47.9753 72.7756
+S   42.5802 48.0699 72.8617
+S   42.7325 48.1627 72.9301
+S   42.9399 48.3381 72.9810
+S   43.0337 48.6267 73.0232
+S   43.0590 48.8116 73.1259
+S   43.2079 48.8687 73.2645
+S   43.3896 48.8851 73.5118
+S   43.4717 49.0073 73.7767
+S   43.4985 49.0293 73.9880
+S   43.5932 49.0078 74.2093
+S   43.6957 48.9679 74.3668
+S   43.6144 48.9251 74.5535
+S   43.4237 48.8745 74.6080
+S   43.2768 48.8246 74.5511
+S   43.2828 48.7049 74.5212
+S   43.2997 48.6502 74.4798
+S   43.3481 48.6260 74.5781

2e27_ligand_native_112/MCpath33.xyz ADDED Viewed

	@@ -0,0 +1,105 @@

+103
+103
+S   44.1097 46.3189 66.9109
+S   44.1012 46.3718 66.9673
+S   44.1369 46.4049 67.1219
+S   44.1670 46.3914 67.2645
+S   44.2074 46.4786 67.2401
+S   44.2431 46.5899 67.2317
+S   44.3012 46.7057 67.2544
+S   44.3771 46.7544 67.2410
+S   44.3996 46.7840 67.1703
+S   44.4797 46.7813 67.0813
+S   44.4233 46.7027 66.9837
+S   44.3167 46.6734 66.9675
+S   44.3083 46.6094 67.0320
+S   44.2756 46.5637 67.1132
+S   44.2401 46.5457 67.1240
+S   44.2670 46.5908 67.1062
+S   44.3567 46.5853 67.1765
+S   44.4795 46.6037 67.1774
+S   44.6536 46.6965 67.1408
+S   44.8341 46.6720 67.1677
+S   44.9755 46.6642 67.3054
+S   45.0156 46.6755 67.4374
+S   44.9454 46.7777 67.4371
+S   44.8297 46.9044 67.4074
+S   44.7496 46.9472 67.3543
+S   44.7221 46.7410 67.2979
+S   44.6491 46.5210 67.3866
+S   44.6628 46.3958 67.4332
+S   44.6155 46.3860 67.5098
+S   44.5801 46.3542 67.5763
+S   44.5451 46.3693 67.5616
+S   44.5737 46.4913 67.5878
+S   44.6151 46.6320 67.6684
+S   44.6252 46.6913 67.6620
+S   44.5687 46.7041 67.7117
+S   44.4963 46.7601 67.9513
+S   44.5745 46.7613 68.1962
+S   44.6194 46.8298 68.5141
+S   44.7155 46.8950 68.8902
+S   44.7738 46.9036 69.1610
+S   44.7778 46.9994 69.3874
+S   44.7694 47.0299 69.5025
+S   44.7646 47.1508 69.5009
+S   44.8688 47.2173 69.4579
+S   44.9724 47.3936 69.3677
+S   45.0170 47.4587 69.2598
+S   45.0572 47.4947 69.2379
+S   45.1240 47.6067 69.1882
+S   45.1557 47.6883 69.1044
+S   45.3154 47.7605 69.1075
+S   45.5277 47.7870 69.2170
+S   45.6822 47.8900 69.1691
+S   45.9200 47.9925 69.2795
+S   46.1630 48.0782 69.3823
+S   46.3147 48.2708 69.3974
+S   46.4365 48.3542 69.5103
+S   46.5481 48.5435 69.5576
+S   46.7245 48.7067 69.6314
+S   46.7494 49.0306 69.6885
+S   46.6334 49.2761 69.7453
+S   46.5250 49.3331 69.7676
+S   46.4966 49.3617 69.8172
+S   46.4985 49.3834 70.0560
+S   46.4777 49.4985 70.2495
+S   46.4425 49.6388 70.4369
+S   46.3443 49.8860 70.5483
+S   46.3704 49.8470 70.6988
+S   46.4162 49.7001 70.7113
+S   46.4991 49.5885 70.6572
+S   46.5524 49.4987 70.6300
+S   46.6097 49.5115 70.6385
+S   46.6907 49.5573 70.7127
+S   46.7348 49.4888 70.8608
+S   46.7224 49.4430 71.1900
+S   46.5390 49.4404 71.6453
+S   46.4112 49.3256 72.0319
+S   46.3542 49.2297 72.1699
+S   46.3508 49.1371 72.2428
+S   46.3177 48.9911 72.2348
+S   46.2846 48.9087 72.1780
+S   46.2008 48.8382 72.1720
+S   46.2097 48.6991 72.0674
+S   46.2300 48.7576 71.8613
+S   46.1961 48.7735 71.7417
+S   46.1746 48.7752 71.6776
+S   46.1126 48.8153 71.5927
+S   46.1640 48.6422 71.5414
+S   46.2565 48.4733 71.5676
+S   46.3147 48.3444 71.6898
+S   46.3386 48.3057 71.8436
+S   46.3823 48.2814 71.9932
+S   46.4331 48.3252 72.2238
+S   46.3186 48.3859 72.4931
+S   46.1645 48.4840 72.7516
+S   46.0358 48.6829 72.9194
+S   46.0175 48.9267 73.0795
+S   45.8908 49.0914 73.2463
+S   45.7531 49.1512 73.2723
+S   45.5771 49.2614 73.3170
+S   45.4688 49.4176 73.3691
+S   45.4134 49.6191 73.4548
+S   45.4237 49.7129 73.5805
+S   45.5583 49.6063 73.6449

2e27_ligand_native_112/MCpath34.xyz ADDED Viewed

	@@ -0,0 +1,81 @@

+79
+79
+S   44.1108 46.2731 67.2228
+S   44.1138 46.2565 67.2129
+S   44.0527 46.2549 67.2042
+S   44.1297 46.2140 67.2764
+S   44.1732 46.2693 67.4016
+S   44.2080 46.3301 67.3946
+S   44.2201 46.4338 67.2939
+S   44.2042 46.6353 67.2834
+S   44.2916 46.6696 67.2696
+S   44.3850 46.6515 67.2104
+S   44.3401 46.6364 67.1670
+S   44.2452 46.7151 67.1807
+S   44.2474 46.7864 67.2495
+S   44.2873 46.7923 67.3253
+S   44.4063 46.7350 67.3278
+S   44.4736 46.6353 67.3903
+S   44.4649 46.5640 67.3988
+S   44.5352 46.5716 67.3849
+S   44.5271 46.6401 67.4230
+S   44.5315 46.6664 67.5693
+S   44.5866 46.6288 67.6831
+S   44.6188 46.6488 67.8903
+S   44.7447 46.7150 68.1520
+S   44.8190 46.7739 68.4406
+S   44.7488 46.7777 68.7165
+S   44.7371 46.7122 68.9158
+S   44.7121 46.6851 69.0497
+S   44.6330 46.7527 69.0721
+S   44.6116 46.8620 69.0979
+S   44.5805 46.8637 69.1963
+S   44.5528 46.8792 69.2265
+S   44.5769 46.8770 69.2560
+S   44.5241 46.8897 69.2746
+S   44.4460 46.8512 69.3001
+S   44.4876 46.8792 69.4358
+S   44.5605 47.0038 69.5928
+S   44.5506 47.1118 69.6770
+S   44.5027 47.2517 69.8272
+S   44.5479 47.3081 69.9572
+S   44.5779 47.4189 70.0504
+S   44.4931 47.5941 70.2140
+S   44.3592 47.7681 70.4540
+S   44.4323 47.8071 70.6546
+S   44.5387 47.8159 70.9101
+S   44.5985 47.9139 71.0233
+S   44.7150 47.8658 70.9792
+S   44.8033 47.8708 70.9765
+S   44.7276 47.8360 71.1534
+S   44.5990 47.8124 71.2514
+S   44.5310 47.8107 71.2383
+S   44.4355 47.9065 71.2339
+S   44.3283 47.9952 71.1762
+S   44.2814 47.9310 71.1487
+S   44.1939 47.7984 71.2034
+S   44.0140 47.7026 71.3090
+S   43.7675 47.6008 71.4877
+S   43.5453 47.5586 71.5625
+S   43.3999 47.4678 71.6193
+S   43.2500 47.4415 71.6003
+S   43.1164 47.3601 71.6549
+S   43.0794 47.4683 71.6931
+S   43.1157 47.5713 71.7413
+S   43.1484 47.6114 71.7942
+S   43.1697 47.6276 71.9164
+S   43.1887 47.6423 72.0436
+S   43.2342 47.7367 72.2145
+S   43.2173 47.7706 72.3884
+S   43.1428 47.7175 72.5290
+S   43.1570 47.7402 72.7405
+S   43.2285 47.8692 72.7924
+S   43.3151 47.8422 72.7717
+S   43.3987 47.7107 72.7352
+S   43.5202 47.6578 72.7522
+S   43.6018 47.5926 72.8782
+S   43.6506 47.5107 73.0505
+S   43.7477 47.5510 73.1153
+S   43.7529 47.5914 73.2851
+S   43.7716 47.6765 73.4549
+S   43.7570 47.8226 73.6451

2e27_ligand_native_112/MCpath35.xyz ADDED Viewed

	@@ -0,0 +1,78 @@

+76
+76
+S   44.1587 46.3155 67.1668
+S   44.1010 46.2829 67.2187
+S   44.0609 46.2718 67.2179
+S   43.9760 46.2706 67.2471
+S   43.9717 46.2249 67.2470
+S   43.9297 46.2689 67.1353
+S   43.9533 46.2419 67.0956
+S   44.0011 46.1800 67.1356
+S   44.0353 46.2517 67.1883
+S   44.0897 46.3619 67.1508
+S   44.1636 46.4150 67.1623
+S   44.2337 46.4830 67.1329
+S   44.3226 46.4820 67.2059
+S   44.4585 46.6059 67.3046
+S   44.5462 46.6973 67.2969
+S   44.5445 46.8426 67.2963
+S   44.5801 46.9281 67.3496
+S   44.6456 46.9199 67.4120
+S   44.6416 46.8803 67.4848
+S   44.6438 46.7401 67.5617
+S   44.6898 46.5481 67.5918
+S   44.7170 46.4566 67.6021
+S   44.6958 46.4909 67.6447
+S   44.5984 46.6500 67.8465
+S   44.6195 46.7727 68.1276
+S   44.7650 46.8509 68.2673
+S   45.0062 46.9571 68.4249
+S   45.1533 47.1384 68.5748
+S   45.2678 47.2463 68.5150
+S   45.3228 47.4012 68.4256
+S   45.4092 47.5283 68.3981
+S   45.5701 47.5870 68.4459
+S   45.7131 47.6929 68.4799
+S   45.8425 47.7970 68.5825
+S   45.9214 47.9854 68.6044
+S   46.0388 48.1606 68.5630
+S   46.1132 48.2444 68.5717
+S   46.2070 48.2043 68.6693
+S   46.2633 48.1326 68.7555
+S   46.1570 48.0907 68.9452
+S   46.1651 48.0245 69.1481
+S   46.2949 47.9741 69.4303
+S   46.4005 48.0836 69.6965
+S   46.4409 48.2835 69.9162
+S   46.3643 48.4013 70.1061
+S   46.2590 48.4611 70.3884
+S   46.2338 48.4651 70.4895
+S   46.1634 48.6785 70.4516
+S   46.2113 48.8347 70.5383
+S   46.2167 48.8182 70.6454
+S   46.3197 48.6997 70.6880
+S   46.3968 48.6527 70.6093
+S   46.4709 48.5861 70.4691
+S   46.4964 48.5195 70.4710
+S   46.4709 48.4629 70.4779
+S   46.4508 48.5524 70.4621
+S   46.4728 48.5119 70.5072
+S   46.4720 48.5137 70.6269
+S   46.5029 48.5184 70.6054
+S   46.3823 48.5993 70.6587
+S   46.4287 48.5605 70.8143
+S   46.3204 48.5435 71.0069
+S   46.1429 48.5026 71.2356
+S   46.0875 48.4762 71.4748
+S   46.0677 48.6211 71.7734
+S   46.2032 48.8089 72.0771
+S   46.2890 49.0841 72.2442
+S   46.3350 49.4266 72.3398
+S   46.4467 49.6523 72.3605
+S   46.5166 49.8144 72.2798
+S   46.5205 49.8701 72.1435
+S   46.5620 49.8152 72.1049
+S   46.6675 49.7052 72.2282
+S   46.7627 49.8391 72.4099
+S   46.8427 49.9699 72.6599
+S   47.0024 50.1818 72.8164

2e27_ligand_native_112/MCpath36.xyz ADDED Viewed

	@@ -0,0 +1,90 @@

+88
+88
+S   44.0583 46.2458 66.9804
+S   44.1167 46.2371 67.0684
+S   44.2325 46.2653 67.1680
+S   44.1588 46.3970 67.3367
+S   44.0305 46.4943 67.4038
+S   43.9083 46.4992 67.3814
+S   43.8774 46.4637 67.3627
+S   43.8726 46.3356 67.2693
+S   43.8626 46.2387 67.1660
+S   43.9274 46.1658 67.1754
+S   44.0336 46.1916 67.1480
+S   44.0472 46.2609 67.0480
+S   44.0873 46.3712 67.0416
+S   44.4147 46.4805 67.2095
+S   44.5698 46.7132 67.4122
+S   44.6934 46.9160 67.5602
+S   44.8633 47.0422 67.6496
+S   44.9920 47.2174 67.6674
+S   45.1057 47.4468 67.5870
+S   45.1807 47.5965 67.5373
+S   45.2601 47.5419 67.4883
+S   45.2937 47.4390 67.5110
+S   45.3481 47.2678 67.6124
+S   45.3345 47.2886 67.5960
+S   45.3388 47.2332 67.5498
+S   45.4367 47.0729 67.5516
+S   45.4865 46.9462 67.5196
+S   45.4361 46.8657 67.4831
+S   45.4926 46.9577 67.4704
+S   45.5926 47.0631 67.5358
+S   45.6934 47.1698 67.6540
+S   45.7749 47.3140 67.6257
+S   45.9175 47.4193 67.6389
+S   45.9355 47.4721 67.6979
+S   45.7756 47.4204 67.9135
+S   45.6515 47.2991 68.2279
+S   45.6264 47.2491 68.5574
+S   45.6124 47.1015 68.9343
+S   45.5320 47.0338 69.2716
+S   45.4507 46.8224 69.5613
+S   45.2338 46.7042 69.7127
+S   45.0976 46.6478 69.6790
+S   45.0927 46.5944 69.6221
+S   45.1391 46.5236 69.6125
+S   45.2154 46.4977 69.6634
+S   45.2650 46.4791 69.7584
+S   45.2448 46.5741 69.8934
+S   45.2716 46.6424 70.0200
+S   45.3467 46.6314 70.0748
+S   45.3732 46.6550 70.1850
+S   45.4053 46.6334 70.2113
+S   45.3530 46.5303 70.1243
+S   45.2760 46.3829 70.1217
+S   45.2681 46.2722 70.1104
+S   45.1789 46.2557 70.1113
+S   45.2384 46.1481 70.1273
+S   45.2962 46.1197 70.1880
+S   45.3838 46.1883 70.3001
+S   45.5384 46.3027 70.5158
+S   45.6498 46.3361 70.8061
+S   45.6200 46.4345 71.1552
+S   45.6654 46.5442 71.5622
+S   45.5848 46.6369 71.9635
+S   45.5407 46.5988 72.2517
+S   45.5163 46.5667 72.4625
+S   45.4363 46.5617 72.4531
+S   45.3440 46.6409 72.3505
+S   45.3175 46.7003 72.2592
+S   45.3730 46.7234 72.2473
+S   45.3657 46.7068 72.2389
+S   45.2746 46.7757 72.1841
+S   45.2528 46.7934 72.1388
+S   45.2255 46.8175 72.1338
+S   45.2969 46.8695 72.1223
+S   45.3987 46.9699 72.1599
+S   45.3486 47.1980 72.1377
+S   45.2907 47.5921 72.1030
+S   45.3115 47.8292 72.1104
+S   45.3761 47.9564 72.1467
+S   45.3490 48.1231 72.1481
+S   45.2957 48.2177 72.1427
+S   45.2751 48.1674 72.2098
+S   45.2956 48.0899 72.3478
+S   45.3302 48.1351 72.5361
+S   45.3880 48.1719 72.7880
+S   45.4241 48.1180 73.0785
+S   45.3349 48.0816 73.2990
+S   45.3207 47.9400 73.5963

2e27_ligand_native_112/MCpath37.xyz ADDED Viewed

	@@ -0,0 +1,61 @@

+59
+59
+S   44.1778 46.2552 67.1849
+S   44.1244 46.2912 67.3036
+S   44.0831 46.2822 67.2889
+S   44.0895 46.3429 67.1344
+S   44.1655 46.3646 67.0359
+S   44.1413 46.3622 67.0639
+S   44.1990 46.3423 67.1039
+S   44.2724 46.2708 67.2097
+S   44.2898 46.2173 67.2512
+S   44.3099 46.2857 67.3185
+S   44.4003 46.4293 67.3891
+S   44.4295 46.6118 67.4578
+S   44.4025 46.6928 67.4845
+S   44.3777 46.7157 67.4770
+S   44.4902 46.6733 67.4776
+S   44.6362 46.6358 67.4624
+S   44.6331 46.5993 67.5116
+S   44.5805 46.6181 67.6363
+S   44.5346 46.6766 67.7922
+S   44.5633 46.7048 68.0071
+S   44.6720 46.8240 68.3754
+S   44.7774 46.8400 68.7954
+S   44.8050 46.8796 68.9885
+S   44.7738 46.9560 69.1395
+S   44.7130 47.0519 69.4267
+S   44.6650 47.1904 69.4595
+S   44.6513 47.3369 69.4977
+S   44.8003 47.3792 69.5782
+S   44.8240 47.4514 69.5611
+S   44.8260 47.5195 69.6703
+S   44.8145 47.5103 69.7855
+S   44.7854 47.3987 69.8656
+S   44.7699 47.3400 69.9806
+S   44.6734 47.2046 70.2516
+S   44.5488 47.1882 70.6105
+S   44.5208 47.2015 70.8798
+S   44.5433 47.1635 71.0182
+S   44.5700 47.1503 71.1307
+S   44.5674 47.0286 71.2043
+S   44.5210 46.9123 71.3098
+S   44.5751 46.8062 71.4855
+S   44.5832 46.7497 71.6231
+S   44.5073 46.9093 71.7664
+S   44.6200 47.1146 71.7685
+S   44.8396 47.1618 71.7415
+S   44.9296 47.3201 71.7037
+S   44.8770 47.4643 71.7311
+S   44.8428 47.6366 71.8444
+S   44.8071 47.7644 71.9892
+S   44.7871 47.8183 72.1528
+S   44.7404 47.8876 72.4605
+S   44.6421 48.0056 72.6784
+S   44.5832 47.9901 72.9033
+S   44.5711 47.8989 73.0325
+S   44.5388 47.7801 73.1005
+S   44.4652 47.6164 73.1419
+S   44.4422 47.5012 73.2721
+S   44.3709 47.5098 73.4694
+S   44.2513 47.5729 73.6164

2e27_ligand_native_112/MCpath38.xyz ADDED Viewed

	@@ -0,0 +1,115 @@

+113
+113
+S   43.9715 46.1577 67.1701
+S   43.9870 46.2456 67.2471
+S   43.9054 46.2741 67.2887
+S   43.8395 46.2728 67.3580
+S   43.8235 46.3255 67.4459
+S   43.8744 46.3811 67.4546
+S   43.8388 46.4626 67.4635
+S   43.8338 46.5416 67.4698
+S   43.8556 46.5382 67.4874
+S   43.8489 46.5114 67.4486
+S   43.7978 46.4329 67.3654
+S   43.7290 46.3894 67.3577
+S   43.7564 46.2859 67.4565
+S   43.7732 46.3112 67.5055
+S   43.7158 46.4285 67.4988
+S   43.6621 46.4852 67.3940
+S   43.5999 46.5387 67.3488
+S   43.6896 46.5125 67.3188
+S   43.7038 46.4398 67.3290
+S   43.7398 46.3887 67.2742
+S   43.8984 46.3239 67.3380
+S   43.9209 46.3067 67.3786
+S   43.7726 46.4497 67.5015
+S   43.6772 46.5540 67.6154
+S   43.6108 46.5901 67.6792
+S   43.6365 46.5100 67.6286
+S   43.6214 46.4000 67.6633
+S   43.6123 46.2347 67.6531
+S   43.6312 46.1310 67.5840
+S   43.6633 46.1380 67.5740
+S   43.6743 46.1718 67.5957
+S   43.6435 46.2307 67.5883
+S   43.6591 46.2385 67.4440
+S   43.5910 46.2837 67.3552
+S   43.4834 46.2761 67.3204
+S   43.4203 46.1364 67.2199
+S   43.3237 45.8482 67.1853
+S   43.1535 45.5506 67.1671
+S   42.9405 45.3227 67.1190
+S   42.7691 45.1712 67.1364
+S   42.5086 45.1053 67.2153
+S   42.3657 45.0793 67.3528
+S   42.4630 45.0173 67.3856
+S   42.6733 44.8799 67.3095
+S   42.8183 44.9314 67.3238
+S   42.9546 45.1011 67.4720
+S   42.9791 45.1623 67.5486
+S   42.8782 45.2909 67.7030
+S   42.9671 45.3510 67.8966
+S   42.9139 45.3361 68.0742
+S   42.8522 45.3587 68.3170
+S   42.8054 45.4320 68.5499
+S   42.8883 45.5264 68.8236
+S   42.9693 45.6890 69.0165
+S   42.9902 45.8327 69.1392
+S   42.9624 45.8768 69.3511
+S   43.0315 45.8616 69.4936
+S   43.0078 45.8317 69.6168
+S   42.9887 45.7525 69.6585
+S   42.8981 45.7533 69.6638
+S   42.8309 45.8362 69.6296
+S   42.8489 45.7880 69.6402
+S   42.8223 45.6830 69.6422
+S   42.7519 45.5343 69.6375
+S   42.5180 45.4146 69.6753
+S   42.4292 45.4191 69.7982
+S   42.4054 45.3834 69.9854
+S   42.4833 45.4539 69.9934
+S   42.4824 45.3694 70.0413
+S   42.4661 45.3068 70.0950
+S   42.5147 45.3301 70.2274
+S   42.4672 45.3242 70.3208
+S   42.4101 45.2865 70.4960
+S   42.3755 45.1636 70.5596
+S   42.4505 45.1474 70.6275
+S   42.5383 45.2136 70.7286
+S   42.5818 45.2821 70.7270
+S   42.5249 45.3333 70.8855
+S   42.5055 45.4211 71.0121
+S   42.5783 45.6092 71.0477
+S   42.7626 45.8795 71.0915
+S   42.8053 46.1944 71.2001
+S   42.8256 46.5228 71.2832
+S   42.8535 46.6637 71.3360
+S   42.9010 46.7744 71.4442
+S   42.8760 46.8702 71.5775
+S   42.8010 46.9841 71.6933
+S   42.6796 46.9170 71.7226
+S   42.6221 46.9413 71.7949
+S   42.5423 47.0487 71.9287
+S   42.5700 47.1416 72.1279
+S   42.6580 47.3573 72.2571
+S   42.7879 47.6632 72.2704
+S   42.8023 47.9182 72.2829
+S   42.7617 48.0365 72.3880
+S   42.7186 48.1892 72.5091
+S   42.6661 48.2517 72.5583
+S   42.5928 48.3279 72.5873
+S   42.5707 48.3225 72.5634
+S   42.5186 48.3528 72.4610
+S   42.6288 48.3443 72.4572
+S   42.6536 48.4150 72.4410
+S   42.5882 48.5488 72.5064
+S   42.4707 48.6013 72.5560
+S   42.3392 48.6572 72.4916
+S   42.4373 48.5791 72.4743
+S   42.5682 48.5893 72.5119
+S   42.5786 48.7400 72.5620
+S   42.6230 48.7653 72.7015
+S   42.7060 48.7487 72.9280
+S   42.7033 48.7129 73.2452
+S   42.5814 48.7668 73.4377
+S   42.5160 48.7812 73.6431

2e27_ligand_native_112/MCpath39.xyz ADDED Viewed

	@@ -0,0 +1,118 @@

+116
+116
+S   44.2306 46.2792 67.2177
+S   44.2806 46.2848 67.2878
+S   44.3184 46.3411 67.2942
+S   44.2854 46.4510 67.2788
+S   44.3363 46.4499 67.2699
+S   44.4196 46.4153 67.2879
+S   44.3730 46.4334 67.3297
+S   44.3698 46.5508 67.4245
+S   44.4598 46.5606 67.4657
+S   44.5335 46.6580 67.5195
+S   44.5862 46.6759 67.5839
+S   44.6252 46.5551 67.5793
+S   44.5659 46.3888 67.5524
+S   44.4352 46.3118 67.4871
+S   44.3986 46.3000 67.4267
+S   44.3507 46.3533 67.3875
+S   44.2544 46.3542 67.1815
+S   44.2514 46.3742 67.0961
+S   44.3073 46.4331 67.2305
+S   44.3839 46.4761 67.2279
+S   44.4813 46.5522 67.2205
+S   44.5696 46.5554 67.2126
+S   44.6746 46.6539 67.2894
+S   44.7238 46.7582 67.4136
+S   44.7567 46.8871 67.4956
+S   44.7381 46.9306 67.5479
+S   44.6836 46.9676 67.5115
+S   44.7237 46.9761 67.5843
+S   44.7913 47.0343 67.6252
+S   44.8185 47.0074 67.6818
+S   44.7649 46.9221 67.9189
+S   44.6320 46.8744 68.2630
+S   44.4685 46.8480 68.5944
+S   44.4336 46.7550 68.8769
+S   44.2947 46.6737 69.0484
+S   44.2346 46.6120 69.2604
+S   44.1646 46.5950 69.3504
+S   44.0978 46.5553 69.2278
+S   43.8900 46.5199 69.2564
+S   43.7510 46.5202 69.3474
+S   43.7148 46.5465 69.3744
+S   43.7061 46.4510 69.3923
+S   43.7395 46.3126 69.5220
+S   43.6860 46.3309 69.6524
+S   43.5169 46.5013 69.6800
+S   43.5067 46.5665 69.7012
+S   43.5694 46.7207 69.8079
+S   43.5602 46.9231 69.8619
+S   43.5427 47.0646 69.9996
+S   43.6107 47.1690 70.1669
+S   43.6140 47.2883 70.2277
+S   43.6131 47.4056 70.2787
+S   43.5232 47.6168 70.4290
+S   43.5822 47.7438 70.5253
+S   43.6732 47.7857 70.6280
+S   43.6751 47.7386 70.7043
+S   43.7381 47.7583 70.7595
+S   43.6861 47.7773 70.8314
+S   43.7332 47.8335 70.8882
+S   43.7239 47.8167 71.0976
+S   43.6743 47.7604 71.3444
+S   43.6023 47.7523 71.5038
+S   43.5253 47.8141 71.6295
+S   43.5567 47.8804 71.7332
+S   43.4917 47.9365 71.8136
+S   43.3446 47.9777 71.8066
+S   43.1871 48.0317 71.8362
+S   43.0728 47.9940 71.8499
+S   42.9943 47.9166 71.8044
+S   42.8940 47.9082 71.7561
+S   42.8360 47.9072 71.8350
+S   42.8538 47.8550 71.9385
+S   42.8237 47.7571 72.0127
+S   42.7367 47.5892 72.0963
+S   42.5553 47.4775 72.1551
+S   42.4182 47.2905 72.2140
+S   42.3538 47.1231 72.2419
+S   42.3595 47.0372 72.1727
+S   42.3755 46.9933 72.0513
+S   42.3943 46.9023 71.9014
+S   42.4251 46.6900 71.9349
+S   42.4050 46.3886 71.9432
+S   42.5234 46.0988 71.8409
+S   42.5498 45.9262 71.7164
+S   42.5636 45.8553 71.6062
+S   42.5138 45.9606 71.4849
+S   42.5077 45.9180 71.3560
+S   42.5871 45.7761 71.2021
+S   42.7435 45.7532 71.0857
+S   42.7993 45.7620 70.9801
+S   42.7607 45.8932 71.0376
+S   42.7350 45.9408 71.0939
+S   42.7303 46.0234 71.0318
+S   42.7027 46.0387 71.0453
+S   42.6086 46.0780 71.1469
+S   42.4343 46.1960 71.2230
+S   42.2603 46.2838 71.3094
+S   42.0664 46.3650 71.5366
+S   41.8109 46.4738 71.7210
+S   41.6603 46.5785 71.8968
+S   41.6092 46.6622 72.1249
+S   41.4950 46.8329 72.2665
+S   41.4311 46.9399 72.3319
+S   41.4030 46.9696 72.4442
+S   41.3693 46.9830 72.5135
+S   41.2992 47.0337 72.6149
+S   41.2865 47.0604 72.7499
+S   41.3374 47.1847 72.9070
+S   41.4440 47.3943 72.9476
+S   41.5750 47.5910 72.9728
+S   41.6782 47.6386 73.0735
+S   41.7604 47.6816 73.1493
+S   41.7835 47.7155 73.2388
+S   41.7012 47.7290 73.4057
+S   41.6848 47.7399 73.5616
+S   41.7645 47.8006 73.6645

2e27_ligand_native_112/MCpath4.xyz ADDED Viewed

	@@ -0,0 +1,88 @@

+86
+86
+S   43.9845 46.0655 67.1497
+S   44.0144 46.0698 67.1802
+S   44.0681 46.0488 67.3028
+S   44.1307 46.0208 67.3304
+S   44.0714 46.0549 67.2784
+S   43.9932 46.0417 67.2301
+S   44.0445 45.9380 67.2837
+S   44.0058 45.8733 67.4302
+S   43.9949 45.8789 67.4920
+S   43.9447 45.9183 67.4234
+S   43.9325 45.9762 67.3439
+S   43.9315 46.0058 67.3622
+S   43.9069 45.8802 67.5138
+S   43.8005 45.7955 67.6160
+S   43.7686 45.6793 67.5629
+S   43.7460 45.5932 67.5796
+S   43.6156 45.7291 67.6187
+S   43.5008 45.8262 67.5826
+S   43.5826 45.8281 67.4883
+S   43.7103 45.8504 67.4079
+S   43.7974 45.8698 67.2903
+S   43.7676 45.8184 67.3385
+S   43.7483 45.7175 67.4565
+S   43.7116 45.6353 67.5605
+S   43.7487 45.6384 67.6092
+S   43.7990 45.8466 67.6171
+S   43.8662 46.0011 67.5421
+S   43.8266 46.0712 67.4162
+S   43.7495 46.3227 67.3172
+S   43.7520 46.6442 67.2059
+S   43.8252 47.0117 67.1229
+S   44.0656 47.2820 67.0006
+S   44.3406 47.4309 66.8997
+S   44.6000 47.4413 67.0630
+S   44.8568 47.4673 67.2507
+S   44.9963 47.6083 67.3383
+S   45.1871 47.6750 67.4242
+S   45.3566 47.6956 67.4718
+S   45.4533 47.7299 67.4474
+S   45.5571 47.6501 67.5288
+S   45.7056 47.5082 67.5970
+S   45.7148 47.3836 67.7338
+S   45.6560 47.2335 67.9207
+S   45.5547 46.9988 68.0931
+S   45.5918 46.8322 68.2214
+S   45.5508 46.9014 68.4530
+S   45.5757 46.8484 68.6751
+S   45.5628 46.9311 68.7629
+S   45.6727 46.9728 68.8408
+S   45.7929 47.0066 68.9992
+S   45.9358 46.9654 69.1578
+S   45.9967 46.9437 69.1454
+S   45.8869 46.9275 69.0807
+S   45.7424 46.9209 69.1415
+S   45.5574 46.8597 69.3539
+S   45.4703 46.8931 69.5646
+S   45.4113 46.9173 69.7620
+S   45.3682 46.8451 69.8956
+S   45.4261 46.8555 69.9117
+S   45.4713 46.7971 69.9797
+S   45.4970 46.7701 70.0626
+S   45.5365 46.7947 70.0925
+S   45.5659 46.8343 70.1490
+S   45.5658 46.8948 70.3097
+S   45.4595 46.9216 70.4771
+S   45.2445 46.8771 70.6323
+S   45.0274 46.9266 70.8271
+S   44.8792 47.0660 71.0649
+S   44.8304 47.1776 71.2366
+S   44.7833 47.2794 71.3683
+S   44.7641 47.3730 71.5283
+S   44.7159 47.4661 71.6457
+S   44.7089 47.5341 71.7636
+S   44.6916 47.5801 71.8296
+S   44.5273 47.5723 71.9990
+S   44.5851 47.5114 72.1489
+S   44.5814 47.4813 72.2516
+S   44.5825 47.4742 72.4675
+S   44.4831 47.6032 72.6546
+S   44.4271 47.7074 72.7809
+S   44.5558 47.7577 72.9010
+S   44.5228 47.8095 73.0038
+S   44.3672 47.7746 73.1866
+S   44.2288 47.6396 73.3882
+S   44.1810 47.5725 73.4614
+S   44.2250 47.5995 73.6063

2e27_ligand_native_112/MCpath40.xyz ADDED Viewed

	@@ -0,0 +1,127 @@

+125
+125
+S   44.1603 46.4441 67.1557
+S   44.0644 46.4541 67.2267
+S   44.0427 46.4152 67.2499
+S   44.0404 46.3568 67.2403
+S   44.1025 46.2587 67.1924
+S   44.1293 46.2093 67.1394
+S   44.1827 46.2612 67.0766
+S   44.2378 46.4744 66.9577
+S   44.2927 46.7260 66.9813
+S   44.3284 46.8792 67.0773
+S   44.3324 46.9705 67.1535
+S   44.4506 46.9895 67.3150
+S   44.4827 46.9755 67.4082
+S   44.5376 46.7948 67.4173
+S   44.4692 46.6641 67.3896
+S   44.3901 46.5756 67.3439
+S   44.3273 46.4462 67.3075
+S   44.2842 46.3344 67.2390
+S   44.3434 46.3097 67.1990
+S   44.4006 46.4885 67.1620
+S   44.4412 46.7313 67.2208
+S   44.6027 46.7613 67.3607
+S   44.7162 46.7076 67.4271
+S   44.7727 46.6852 67.4554
+S   44.7592 46.6282 67.6226
+S   44.6179 46.5742 67.7109
+S   44.4390 46.5510 67.8191
+S   44.3454 46.5817 68.0525
+S   44.4502 46.6764 68.4125
+S   44.5572 46.8392 68.7450
+S   44.7149 46.9755 69.0482
+S   44.8448 47.2042 69.1278
+S   44.8652 47.4902 69.1434
+S   44.8326 47.7943 69.2300
+S   44.9496 47.9214 69.3544
+S   44.9830 47.9766 69.4422
+S   45.1074 47.9546 69.4545
+S   45.1666 47.8556 69.4393
+S   45.2125 47.6936 69.4284
+S   45.1656 47.5432 69.4283
+S   45.1084 47.4208 69.3935
+S   45.0931 47.2381 69.2943
+S   45.1531 47.1258 69.1251
+S   45.2159 46.8991 69.0073
+S   45.1875 46.7225 68.9376
+S   45.1592 46.6588 68.8404
+S   45.1856 46.6064 68.7629
+S   45.1458 46.6647 68.6846
+S   45.2059 46.6927 68.6021
+S   45.4299 46.7523 68.4321
+S   45.7849 46.6890 68.3055
+S   46.0842 46.6342 68.2367
+S   46.2554 46.7174 68.0909
+S   46.4333 46.7492 67.9857
+S   46.5420 46.6794 68.0127
+S   46.5539 46.5655 68.0513
+S   46.6478 46.4186 68.1178
+S   46.7885 46.3232 68.2576
+S   46.8093 46.1792 68.3843
+S   46.8033 46.1732 68.4910
+S   46.7888 46.2267 68.5622
+S   46.7791 46.3145 68.6572
+S   46.7671 46.4682 68.7245
+S   46.6976 46.6303 68.9940
+S   46.5918 46.7646 69.3227
+S   46.4531 46.8787 69.6043
+S   46.3186 46.9192 69.8803
+S   46.2444 47.0101 70.0907
+S   46.2716 47.1034 70.3113
+S   46.2739 47.2728 70.4436
+S   46.2990 47.5572 70.5495
+S   46.3351 47.8233 70.6810
+S   46.3155 47.9518 70.7612
+S   46.3067 48.1328 70.7410
+S   46.2828 48.2776 70.7042
+S   46.1354 48.4423 70.6599
+S   46.1545 48.4931 70.6483
+S   46.2520 48.5938 70.5986
+S   46.3727 48.6276 70.6390
+S   46.3669 48.6756 70.7424
+S   46.3980 48.8057 70.7845
+S   46.3902 48.9392 70.8277
+S   46.4356 48.9552 70.9480
+S   46.5184 49.0240 71.1526
+S   46.6356 49.1510 71.2689
+S   46.8396 49.3083 71.3283
+S   47.0185 49.4747 71.3471
+S   47.0862 49.5733 71.4006
+S   47.1926 49.6847 71.4496
+S   47.3582 49.7190 71.4786
+S   47.4569 49.7797 71.5713
+S   47.4349 49.7390 71.6734
+S   47.4517 49.6320 71.7425
+S   47.3733 49.5695 71.8122
+S   47.2334 49.5405 71.9584
+S   47.0811 49.5198 72.0529
+S   46.9035 49.5208 72.1879
+S   46.7513 49.4881 72.4225
+S   46.5521 49.4640 72.6390
+S   46.4334 49.4915 72.7149
+S   46.3856 49.5342 72.7202
+S   46.3497 49.5808 72.7461
+S   46.2584 49.5583 72.8204
+S   46.1227 49.5671 72.8316
+S   46.0440 49.4594 72.9231
+S   45.8853 49.3195 72.9563
+S   45.7402 49.1916 72.8211
+S   45.6931 49.0880 72.6639
+S   45.6166 49.0751 72.5484
+S   45.4397 49.0308 72.5014
+S   45.3141 48.9422 72.4745
+S   45.2000 48.7700 72.5135
+S   45.1129 48.5347 72.5443
+S   45.0299 48.2914 72.5371
+S   44.9992 48.1170 72.5273
+S   44.8679 47.9465 72.6067
+S   44.7751 47.9251 72.6755
+S   44.8552 47.8916 72.7262
+S   44.9777 47.8077 72.7556
+S   45.1156 47.7681 72.7840
+S   45.3409 47.7229 72.9174
+S   45.4920 47.6647 73.0574
+S   45.5111 47.4860 73.2455
+S   45.5855 47.2208 73.4380
+S   45.7720 46.9508 73.6821

2e27_ligand_native_112/MCpath41.xyz ADDED Viewed

	@@ -0,0 +1,92 @@

+90
+90
+S   44.1432 46.2142 67.1552
+S   44.0764 46.2672 67.1362
+S   44.1307 46.3895 67.0826
+S   44.2446 46.4161 67.0447
+S   44.2408 46.4653 67.0444
+S   44.2393 46.4025 67.0992
+S   44.2759 46.4318 67.2238
+S   44.3008 46.5991 67.3363
+S   44.4084 46.7444 67.4076
+S   44.5526 46.7489 67.4818
+S   44.5563 46.7974 67.5480
+S   44.5545 46.9619 67.6275
+S   44.6574 46.9332 67.6223
+S   44.8020 46.9354 67.6207
+S   44.9363 46.8602 67.6653
+S   44.9162 46.8514 67.8224
+S   44.8877 46.8464 68.0304
+S   44.8418 46.7711 68.1827
+S   44.6835 46.6769 68.2470
+S   44.6299 46.5618 68.3369
+S   44.5597 46.5053 68.3836
+S   44.4397 46.5136 68.3615
+S   44.3651 46.4965 68.3534
+S   44.4731 46.3587 68.3386
+S   44.5392 46.2803 68.3617
+S   44.5458 46.3421 68.4233
+S   44.5438 46.3468 68.5221
+S   44.6901 46.3173 68.6797
+S   44.8455 46.3751 68.8318
+S   44.8621 46.5245 69.1369
+S   44.8064 46.6267 69.4583
+S   44.8444 46.7577 69.7391
+S   44.8852 46.8565 69.8612
+S   44.9041 46.9110 69.9068
+S   44.9260 47.0034 69.9368
+S   45.0820 46.9414 69.8856
+S   45.1783 46.8853 69.7746
+S   45.3625 46.9487 69.7200
+S   45.5689 46.9364 69.7155
+S   45.7729 46.8988 69.8022
+S   45.7236 46.8210 69.9716
+S   45.5627 46.6427 70.0709
+S   45.4856 46.4978 70.0460
+S   45.4454 46.4531 70.1991
+S   45.3709 46.4432 70.2920
+S   45.3495 46.4883 70.3502
+S   45.3404 46.5237 70.4630
+S   45.4909 46.6830 70.5005
+S   45.6376 46.8289 70.5584
+S   45.7358 46.9280 70.5454
+S   45.8253 46.9178 70.5232
+S   45.8687 46.9291 70.5275
+S   45.8735 47.0031 70.6287
+S   45.8211 47.0307 70.7640
+S   45.7749 47.1507 70.8175
+S   45.7121 47.2189 70.8803
+S   45.7451 47.2884 71.0241
+S   45.6566 47.4530 71.1916
+S   45.4669 47.6958 71.3489
+S   45.3550 47.8809 71.6035
+S   45.3886 48.1103 71.8198
+S   45.4528 48.3265 71.9279
+S   45.7389 48.5121 72.0688
+S   45.9800 48.6384 72.1948
+S   46.0978 48.7821 72.2257
+S   46.1847 48.8610 72.0634
+S   46.2461 48.8879 71.9906
+S   46.3419 48.8994 71.9146
+S   46.4618 48.8170 71.8701
+S   46.5848 48.8082 71.9051
+S   46.6061 48.8644 71.9967
+S   46.6515 48.8457 72.1955
+S   46.6465 48.8349 72.4019
+S   46.6605 48.8007 72.7021
+S   46.5079 48.8134 72.9603
+S   46.3169 48.7015 72.9887
+S   46.2486 48.6033 72.9926
+S   46.3051 48.4662 73.0897
+S   46.2783 48.3214 73.3412
+S   46.1763 48.2098 73.5253
+S   45.8961 48.1025 73.7184
+S   45.8065 48.1157 73.7091
+S   45.7684 48.1125 73.6805
+S   45.6084 48.1559 73.6790
+S   45.4882 48.1778 73.7047
+S   45.3600 48.2521 73.7917
+S   45.1915 48.3901 73.9817
+S   45.0582 48.3066 74.2809
+S   44.8960 48.1697 74.5268
+S   44.7536 48.0617 74.6871

2e27_ligand_native_112/MCpath42.xyz ADDED Viewed

	@@ -0,0 +1,69 @@

+67
+67
+S   44.0923 46.3135 67.1195
+S   44.1068 46.2835 67.1970
+S   44.0086 46.3225 67.2572
+S   43.9203 46.3456 67.2672
+S   43.9418 46.3578 67.3014
+S   44.0733 46.3730 67.3273
+S   44.1704 46.4184 67.2751
+S   44.1423 46.4773 67.2250
+S   44.1644 46.5313 67.1400
+S   44.2876 46.6121 67.0970
+S   44.4102 46.6829 67.1376
+S   44.5190 46.7214 67.2878
+S   44.5396 46.7611 67.4051
+S   44.5044 46.8796 67.4550
+S   44.5836 46.9304 67.5369
+S   44.7161 46.8200 67.6670
+S   44.7429 46.6814 67.6794
+S   44.6726 46.6007 67.8047
+S   44.5204 46.6776 68.0752
+S   44.4376 46.7778 68.3147
+S   44.3328 46.7542 68.4620
+S   44.3085 46.6887 68.5284
+S   44.2895 46.6715 68.5599
+S   44.2932 46.6828 68.6018
+S   44.3307 46.6593 68.6311
+S   44.5118 46.6888 68.6230
+S   44.5209 46.8529 68.6182
+S   44.5042 46.9472 68.5823
+S   44.5374 46.8681 68.6478
+S   44.5019 46.8175 68.7219
+S   44.4480 46.6629 68.8753
+S   44.4130 46.4946 69.0479
+S   44.4134 46.3388 69.1558
+S   44.3164 46.3930 69.3632
+S   44.3102 46.5875 69.5702
+S   44.3884 46.6813 69.6954
+S   44.4887 46.8781 69.7305
+S   44.5375 47.0229 69.7956
+S   44.5142 47.0601 69.9671
+S   44.6483 47.1653 70.1549
+S   44.8012 47.3465 70.2480
+S   44.8451 47.4509 70.3534
+S   44.8974 47.5172 70.5468
+S   44.8772 47.6243 70.6911
+S   44.7946 47.7094 70.7554
+S   44.7038 47.7573 70.7968
+S   44.6385 47.7091 70.9385
+S   44.5687 47.6577 71.0843
+S   44.5411 47.6916 71.1647
+S   44.5090 47.6589 71.2714
+S   44.4548 47.6430 71.4637
+S   44.4073 47.5993 71.7251
+S   44.3612 47.5955 71.9671
+S   44.4116 47.6336 72.1825
+S   44.3146 47.7668 72.3737
+S   44.2768 47.9137 72.5097
+S   44.3246 47.8524 72.5279
+S   44.3712 47.7612 72.4658
+S   44.4296 47.6871 72.4474
+S   44.3424 47.6506 72.5183
+S   44.2267 47.6038 72.6413
+S   44.1490 47.5947 72.7189
+S   44.0313 47.5350 72.8196
+S   43.8608 47.4105 72.9462
+S   43.6738 47.3841 73.1720
+S   43.5884 47.3243 73.4122
+S   43.4553 47.3385 73.6668

2e27_ligand_native_112/MCpath43.xyz ADDED Viewed

	@@ -0,0 +1,103 @@

+101
+101
+S   44.0611 46.2581 67.1918
+S   43.9798 46.2190 67.3007
+S   43.9638 46.1873 67.4360
+S   43.9391 46.2217 67.4846
+S   43.9163 46.3278 67.4363
+S   43.8386 46.4341 67.3576
+S   43.8455 46.4904 67.4312
+S   43.9194 46.4839 67.4411
+S   43.9722 46.5246 67.3768
+S   43.9878 46.4582 67.3948
+S   43.9629 46.4959 67.4915
+S   43.8851 46.6345 67.5914
+S   43.9011 46.7047 67.6667
+S   43.9402 46.6828 67.5850
+S   43.9372 46.5921 67.4578
+S   43.8693 46.5340 67.2757
+S   43.9094 46.5249 67.1402
+S   43.8916 46.5367 67.1673
+S   43.7963 46.5505 67.2189
+S   43.6943 46.5523 67.4410
+S   43.7425 46.4717 67.5803
+S   43.7152 46.3727 67.5840
+S   43.6158 46.4036 67.5264
+S   43.6135 46.4906 67.5558
+S   43.7084 46.5569 67.5612
+S   43.7644 46.6579 67.3973
+S   43.8109 46.7209 67.3879
+S   43.9885 46.6513 67.4689
+S   44.0153 46.6367 67.4227
+S   43.9360 46.6659 67.2639
+S   43.8724 46.6305 67.2333
+S   43.9028 46.4971 67.4033
+S   43.8587 46.3968 67.5672
+S   43.7857 46.4308 67.7032
+S   43.8068 46.5494 67.8430
+S   43.8592 46.6264 68.1400
+S   43.9928 46.6692 68.5636
+S   44.1889 46.7099 68.8976
+S   44.4064 46.7345 69.1315
+S   44.6234 46.8497 69.2493
+S   44.8295 47.1204 69.2565
+S   44.9374 47.4341 69.2543
+S   45.0362 47.7509 69.2099
+S   45.2206 47.8769 69.2385
+S   45.4554 47.7636 69.1838
+S   45.5701 47.6534 69.1867
+S   45.5307 47.5930 69.2055
+S   45.4904 47.5678 69.2019
+S   45.6097 47.5467 69.1406
+S   45.7135 47.6462 69.1785
+S   45.7140 47.7071 69.1590
+S   45.6656 47.6995 69.1392
+S   45.6614 47.6594 69.2231
+S   45.6293 47.5926 69.2153
+S   45.6666 47.5039 69.1809
+S   45.6432 47.4860 69.2173
+S   45.6304 47.5100 69.3001
+S   45.5638 47.4666 69.3223
+S   45.4873 47.3608 69.3118
+S   45.3696 47.2978 69.3667
+S   45.3972 47.1432 69.3389
+S   45.3947 47.0590 69.3629
+S   45.2895 46.9438 69.4253
+S   45.2049 46.7159 69.5036
+S   45.1977 46.5801 69.5057
+S   45.2450 46.4860 69.5255
+S   45.2596 46.4313 69.5998
+S   45.1811 46.3593 69.6903
+S   45.0502 46.3813 69.7955
+S   45.0480 46.3926 69.8582
+S   44.9788 46.3650 70.0264
+S   44.8256 46.3174 70.2047
+S   44.6585 46.4137 70.4502
+S   44.5500 46.4705 70.6389
+S   44.5527 46.5068 70.8409
+S   44.6116 46.6029 71.0042
+S   44.6940 46.8225 71.0759
+S   44.6742 47.1114 71.1642
+S   44.6239 47.2902 71.3611
+S   44.5911 47.4563 71.6068
+S   44.5411 47.5312 71.8054
+S   44.5379 47.5855 72.0139
+S   44.4166 47.5675 72.1188
+S   44.4255 47.5971 72.2358
+S   44.5196 47.6300 72.4142
+S   44.6252 47.6964 72.6158
+S   44.6279 47.8514 72.7443
+S   44.6703 47.9968 72.7527
+S   44.6272 48.0860 72.7418
+S   44.5411 48.2054 72.8115
+S   44.4520 48.2791 72.8700
+S   44.4809 48.2049 72.9561
+S   44.2827 48.1234 73.0625
+S   44.0631 48.1036 73.2161
+S   43.9732 48.0505 73.3349
+S   43.9078 47.9739 73.3512
+S   43.8107 47.9032 73.3349
+S   43.6541 47.6964 73.3245
+S   43.4168 47.5679 73.4195
+S   43.1868 47.3722 73.5475
+S   43.1192 47.2104 73.6931

2e27_ligand_native_112/MCpath44.xyz ADDED Viewed

	@@ -0,0 +1,81 @@

+79
+79
+S   44.1760 46.2549 67.3403
+S   44.1369 46.3616 67.2567
+S   44.1141 46.4665 67.1228
+S   44.1289 46.4742 67.0823
+S   44.1978 46.4250 67.0848
+S   44.1597 46.5150 67.0894
+S   44.1044 46.5881 67.0809
+S   44.2082 46.5444 67.2925
+S   44.3026 46.5139 67.5686
+S   44.4116 46.5399 67.6585
+S   44.5031 46.5934 67.6754
+S   44.5575 46.6022 67.6128
+S   44.5608 46.6867 67.5190
+S   44.6484 46.7577 67.4529
+S   44.6487 46.8194 67.4339
+S   44.6011 46.8419 67.4258
+S   44.5797 46.8710 67.5197
+S   44.6701 46.6920 67.7138
+S   44.6838 46.5262 67.8618
+S   44.5989 46.4664 68.0620
+S   44.5134 46.4532 68.2990
+S   44.4489 46.5036 68.4145
+S   44.5406 46.6402 68.4483
+S   44.6691 46.7246 68.4142
+S   44.8573 46.8426 68.4735
+S   44.8775 46.8918 68.6069
+S   44.9085 46.8844 68.7866
+S   44.8500 47.0226 68.9438
+S   44.7405 47.1880 69.0801
+S   44.9188 47.2279 69.1987
+S   45.0314 47.3060 69.3429
+S   45.0955 47.3650 69.4864
+S   45.1802 47.4056 69.5854
+S   45.2970 47.4958 69.6726
+S   45.4646 47.6115 69.6295
+S   45.6184 47.6869 69.6354
+S   45.7629 47.6648 69.6976
+S   45.7521 47.6541 69.8187
+S   45.7004 47.6205 69.9054
+S   45.6992 47.4952 69.9898
+S   45.7091 47.4080 70.0530
+S   45.7251 47.2778 70.1041
+S   45.6624 47.2298 70.1468
+S   45.7207 47.1671 70.2934
+S   45.7147 47.1915 70.4501
+S   45.6433 47.2325 70.5927
+S   45.5648 47.2576 70.7623
+S   45.5569 47.2076 70.9916
+S   45.5321 47.1384 71.1483
+S   45.5657 47.1079 71.2769
+S   45.5112 47.2413 71.4898
+S   45.4153 47.3862 71.8216
+S   45.4419 47.4707 72.0175
+S   45.3263 47.7173 72.0366
+S   45.4103 47.9267 72.0850
+S   45.4923 48.1459 72.1446
+S   45.6066 48.3362 72.1892
+S   45.6865 48.5118 72.2207
+S   45.7890 48.6808 72.3818
+S   45.7538 48.7853 72.5335
+S   45.7884 48.8480 72.6622
+S   45.7688 48.8471 72.8163
+S   45.7188 48.9192 72.8831
+S   45.6691 48.8984 73.0695
+S   45.5030 48.9106 73.2022
+S   45.3697 48.8459 73.3914
+S   45.2428 48.8757 73.5198
+S   45.1660 48.9157 73.5891
+S   45.1222 48.9628 73.6135
+S   44.9441 48.8906 73.6765
+S   44.9065 48.6947 73.7458
+S   44.7738 48.5890 73.7325
+S   44.6653 48.5490 73.6067
+S   44.5215 48.5602 73.5863
+S   44.3911 48.5159 73.7661
+S   44.2580 48.5130 73.9780
+S   44.0843 48.5050 74.2286
+S   43.9265 48.4588 74.5493
+S   43.8279 48.4627 74.7358

2e27_ligand_native_112/MCpath45.xyz ADDED Viewed

	@@ -0,0 +1,102 @@

+100
+100
+S   44.1694 46.2601 67.1869
+S   44.0476 46.2447 67.2336
+S   44.0183 46.2073 67.3061
+S   44.0657 46.2091 67.3825
+S   44.1956 46.2375 67.3828
+S   44.1365 46.3643 67.4003
+S   44.0943 46.4220 67.4239
+S   44.1726 46.3920 67.4283
+S   44.2875 46.4170 67.4818
+S   44.3751 46.4738 67.4212
+S   44.5049 46.6076 67.3292
+S   44.5132 46.7209 67.3415
+S   44.5514 46.7037 67.3391
+S   44.5369 46.7402 67.3690
+S   44.5856 46.7838 67.4613
+S   44.6610 46.7029 67.5258
+S   44.6809 46.6942 67.5847
+S   44.6293 46.7219 67.5410
+S   44.5469 46.7591 67.3993
+S   44.4942 46.6704 67.2955
+S   44.5960 46.5846 67.2956
+S   44.7939 46.6090 67.3389
+S   44.9060 46.6355 67.4663
+S   44.9740 46.5266 67.6728
+S   44.9369 46.4027 68.0502
+S   44.8521 46.3858 68.4192
+S   44.7915 46.4484 68.7030
+S   44.8578 46.4853 68.9261
+S   44.9935 46.5540 69.0655
+S   45.1457 46.6417 69.2187
+S   45.3713 46.7597 69.3662
+S   45.6072 46.8306 69.3643
+S   45.6557 46.9315 69.4957
+S   45.6193 47.0011 69.6431
+S   45.6173 47.0053 69.7626
+S   45.5164 46.9406 69.7400
+S   45.4269 46.8667 69.7848
+S   45.2883 46.8834 69.7797
+S   45.1732 46.9267 69.8015
+S   45.2312 46.8990 69.9507
+S   45.3308 46.8230 70.0896
+S   45.3481 46.7330 70.2384
+S   45.2548 46.7448 70.4813
+S   45.1464 46.7878 70.7400
+S   45.0059 46.7619 70.8492
+S   44.8986 46.7685 70.9427
+S   44.7970 46.7742 71.0790
+S   44.7403 46.8280 71.2057
+S   44.7297 46.9354 71.3221
+S   44.6273 47.0167 71.3668
+S   44.5053 46.9489 71.3499
+S   44.4834 46.8495 71.3682
+S   44.4359 46.8436 71.3920
+S   44.4109 46.8353 71.3369
+S   44.3552 46.7414 71.3197
+S   44.2688 46.5714 71.4175
+S   44.0599 46.4761 71.5556
+S   43.8313 46.3940 71.5953
+S   43.6648 46.2831 71.5897
+S   43.5284 46.2193 71.6551
+S   43.5014 46.1922 71.8116
+S   43.4488 46.3340 71.9253
+S   43.3242 46.4651 72.0283
+S   43.2359 46.5545 72.1589
+S   43.2299 46.6928 72.2546
+S   43.1778 46.7895 72.3899
+S   43.2469 46.8014 72.6097
+S   43.2952 46.8384 72.8318
+S   43.2955 46.9075 72.9924
+S   43.3444 46.9125 73.1834
+S   43.5041 47.0218 73.3479
+S   43.6360 47.1913 73.4744
+S   43.7927 47.4393 73.5058
+S   43.9647 47.6406 73.4253
+S   44.0146 47.9046 73.4277
+S   44.0892 48.1818 73.5302
+S   44.1637 48.4177 73.5451
+S   44.4568 48.5535 73.4504
+S   44.8226 48.6761 73.3825
+S   44.9207 48.6594 73.2373
+S   44.9288 48.5583 73.1488
+S   44.9681 48.4421 73.1567
+S   45.0615 48.3971 73.1165
+S   45.0996 48.4449 73.0768
+S   45.1378 48.3914 73.0250
+S   45.2228 48.3486 72.9563
+S   45.1837 48.3295 72.8516
+S   45.2988 48.3014 72.7864
+S   45.4290 48.4089 72.7064
+S   45.4410 48.5685 72.6189
+S   45.4136 48.5948 72.7624
+S   45.3580 48.4605 72.9599
+S   45.3102 48.4097 73.2178
+S   45.2493 48.4080 73.6047
+S   45.1758 48.3734 73.9171
+S   45.1606 48.2510 74.1446
+S   45.2242 48.1993 74.3135
+S   45.3336 48.1695 74.4061
+S   45.4459 48.0943 74.5259
+S   45.5065 48.0400 74.6380

2e27_ligand_native_112/MCpath46.xyz ADDED Viewed

	@@ -0,0 +1,83 @@

+81
+81
+S   44.2760 46.5386 67.2322
+S   44.2128 46.6269 67.1953
+S   44.1881 46.6393 67.2237
+S   44.2274 46.6151 67.2622
+S   44.2655 46.6840 67.4212
+S   44.2775 46.7607 67.5449
+S   44.2948 46.7324 67.5394
+S   44.3318 46.6929 67.5331
+S   44.3268 46.6100 67.5826
+S   44.2199 46.5920 67.5926
+S   44.2275 46.6308 67.4664
+S   44.3599 46.6511 67.3608
+S   44.4577 46.7350 67.2154
+S   44.4787 46.7330 67.2195
+S   44.4827 46.6216 67.3467
+S   44.4317 46.6091 67.4028
+S   44.3731 46.6089 67.3865
+S   44.3287 46.6402 67.1990
+S   44.3718 46.6688 67.0809
+S   44.3551 46.5999 67.0717
+S   44.3218 46.4756 67.1712
+S   44.4121 46.2768 67.3086
+S   44.4668 46.2230 67.3942
+S   44.5685 46.3167 67.3942
+S   44.5789 46.4298 67.4712
+S   44.5384 46.4824 67.5750
+S   44.5310 46.4813 67.5757
+S   44.5500 46.5266 67.5510
+S   44.5942 46.5797 67.5696
+S   44.6214 46.6034 67.5571
+S   44.5707 46.6175 67.5553
+S   44.6213 46.6307 67.5791
+S   44.6858 46.6377 67.6623
+S   44.6523 46.5840 67.7237
+S   44.6182 46.6973 68.0996
+S   44.5341 46.7829 68.5896
+S   44.4185 46.8513 69.1120
+S   44.3521 46.9733 69.5052
+S   44.4525 47.0459 69.8017
+S   44.6066 47.1702 69.9203
+S   44.7880 47.1548 69.9960
+S   44.8889 47.1244 69.9425
+S   44.9756 47.0984 69.9147
+S   45.0754 47.0473 69.9620
+S   45.2365 46.9646 69.9845
+S   45.3456 46.9286 70.0343
+S   45.3378 46.9421 70.0728
+S   45.3604 46.9201 70.2319
+S   45.3807 46.8350 70.3444
+S   45.3818 46.7969 70.3555
+S   45.2731 46.8149 70.2979
+S   45.3313 46.7497 70.4414
+S   45.3162 46.7719 70.5620
+S   45.3542 46.8689 70.5310
+S   45.4901 46.8671 70.5345
+S   45.5198 46.7912 70.5654
+S   45.5023 46.7484 70.6919
+S   45.3603 46.8701 70.9065
+S   45.2857 47.0053 71.2780
+S   45.1653 47.0060 71.6056
+S   45.0858 46.9525 71.8373
+S   44.9496 46.8616 71.8741
+S   44.7645 46.8993 71.9008
+S   44.6303 47.0236 71.8774
+S   44.4856 47.1835 71.8541
+S   44.4123 47.3462 71.9586
+S   44.3142 47.4534 72.0864
+S   44.2530 47.6817 72.2511
+S   44.2223 47.8298 72.3816
+S   44.1919 47.8671 72.6198
+S   44.0986 47.9662 72.9090
+S   43.9744 48.0143 73.1932
+S   43.7707 48.0531 73.2884
+S   43.6128 48.0194 73.0980
+S   43.5249 47.9166 72.8994
+S   43.5462 47.7517 72.9008
+S   43.5795 47.6103 72.9909
+S   43.6074 47.4011 73.1344
+S   43.6590 47.2077 73.3699
+S   43.5687 47.1624 73.5281
+S   43.4555 47.1118 73.6616

2e27_ligand_native_112/MCpath47.xyz ADDED Viewed

	@@ -0,0 +1,91 @@

+89
+89
+S   44.2602 46.2446 66.8168
+S   44.2774 46.2354 66.8935
+S   44.3310 46.1823 66.9779
+S   44.3529 46.2089 66.9998
+S   44.4468 46.2446 67.0648
+S   44.3564 46.2906 67.1352
+S   44.2533 46.2811 67.1340
+S   44.2327 46.2764 67.1269
+S   44.2628 46.1979 67.1192
+S   44.3204 46.1266 67.1213
+S   44.3688 46.1573 67.2330
+S   44.3626 46.1417 67.3101
+S   44.3412 46.1891 67.3767
+S   44.4133 46.2063 67.4689
+S   44.5820 46.2926 67.5847
+S   44.7722 46.4816 67.6202
+S   44.8906 46.6837 67.5631
+S   44.9646 46.7368 67.5216
+S   45.0149 46.7300 67.5838
+S   44.9895 46.7347 67.7505
+S   44.9393 46.7846 67.9426
+S   44.8423 46.7905 68.1727
+S   44.8576 46.7261 68.3913
+S   44.8055 46.6994 68.5690
+S   44.8149 46.6476 68.8318
+S   44.8541 46.6933 68.9108
+S   44.9747 46.8435 68.9657
+S   45.0146 46.9659 69.0745
+S   45.0113 47.0321 69.2229
+S   45.0939 47.0948 69.3612
+S   45.3645 47.1239 69.4188
+S   45.5408 47.2104 69.4701
+S   45.6601 47.2584 69.6341
+S   45.7406 47.2622 69.7636
+S   45.7761 47.1729 69.8480
+S   45.6511 47.2089 69.7653
+S   45.5915 47.2049 69.6648
+S   45.5555 47.1518 69.7296
+S   45.6283 47.1161 69.9705
+S   45.6299 47.1494 70.1432
+S   45.5957 47.1362 70.2972
+S   45.5176 47.2007 70.4432
+S   45.3588 47.2666 70.5508
+S   45.2691 47.2806 70.7183
+S   45.2649 47.2455 70.8702
+S   45.3419 47.2140 71.0560
+S   45.4614 47.2510 71.1365
+S   45.5770 47.3216 71.0951
+S   45.5748 47.4418 71.1418
+S   45.5438 47.5318 71.2149
+S   45.4604 47.7063 71.3682
+S   45.4243 47.7666 71.5616
+S   45.3895 47.8332 71.7206
+S   45.3550 47.9584 71.7771
+S   45.4487 47.9446 71.7403
+S   45.5723 47.8758 71.8013
+S   45.6765 47.8690 71.8352
+S   45.8322 47.8745 71.9471
+S   45.9305 47.8785 72.0852
+S   45.9058 47.9004 72.2740
+S   45.7845 47.9127 72.5305
+S   45.6002 47.9843 72.7334
+S   45.5328 48.0249 72.9262
+S   45.4490 48.0166 73.0678
+S   45.3493 47.9845 73.0946
+S   45.2408 47.9999 73.2018
+S   45.0524 47.9823 73.3366
+S   44.7994 47.9551 73.4826
+S   44.6981 47.8682 73.5245
+S   44.6080 47.7874 73.5248
+S   44.4826 47.7275 73.4804
+S   44.3110 47.5775 73.5158
+S   44.0276 47.5077 73.4847
+S   43.8191 47.4647 73.4789
+S   43.6949 47.3883 73.4661
+S   43.6373 47.4019 73.3523
+S   43.5260 47.4534 73.2445
+S   43.3692 47.5102 73.2062
+S   43.1573 47.5393 73.1506
+S   42.9816 47.5557 73.1274
+S   42.9679 47.5377 73.1378
+S   42.9077 47.5652 73.0422
+S   42.9844 47.5788 72.9924
+S   42.9781 47.5942 72.9527
+S   42.9108 47.5660 73.0150
+S   42.7358 47.5891 73.1781
+S   42.5868 47.5522 73.3611
+S   42.4761 47.6314 73.4844
+S   42.3520 47.7955 73.6309

2e27_ligand_native_112/MCpath48.xyz ADDED Viewed

	@@ -0,0 +1,89 @@

+87
+87
+S   44.1904 46.4133 67.1438
+S   44.1677 46.3983 67.2261
+S   44.2001 46.3981 67.3355
+S   44.3499 46.3861 67.3924
+S   44.4003 46.4031 67.3810
+S   44.4103 46.4552 67.3080
+S   44.4626 46.5344 67.2839
+S   44.5060 46.5728 67.1879
+S   44.5597 46.6734 67.1251
+S   44.6026 46.7767 67.0460
+S   44.6360 46.8343 67.0089
+S   44.5442 46.8749 67.0184
+S   44.3242 46.8775 67.0260
+S   44.2605 46.8284 67.0335
+S   44.2895 46.8511 66.9745
+S   44.3266 46.7978 67.0680
+S   44.4739 46.6617 67.3018
+S   44.4473 46.6390 67.4774
+S   44.3745 46.6484 67.4913
+S   44.4770 46.5822 67.4333
+S   44.5674 46.5813 67.4314
+S   44.5637 46.5191 67.4618
+S   44.4933 46.5523 67.5235
+S   44.4849 46.5801 67.5422
+S   44.5435 46.5412 67.6334
+S   44.5534 46.6028 67.6513
+S   44.5253 46.6817 67.7155
+S   44.5308 46.6936 67.8972
+S   44.5199 46.7318 68.0943
+S   44.6235 46.7417 68.4645
+S   44.6655 46.8374 68.8101
+S   44.7472 46.9911 68.9752
+S   44.9481 47.0158 69.0368
+S   44.9558 47.0922 68.9981
+S   44.9231 47.2541 68.9873
+S   44.9574 47.3401 68.9878
+S   44.9343 47.2428 68.9512
+S   44.7682 47.2343 68.9605
+S   44.5662 47.2209 68.9837
+S   44.3748 47.1508 69.1464
+S   44.3098 47.0840 69.3933
+S   44.3103 47.1492 69.4756
+S   44.2142 47.2724 69.6721
+S   44.2016 47.3811 69.8287
+S   44.4672 47.4208 69.8355
+S   44.7195 47.4206 69.7858
+S   44.8540 47.3317 69.8148
+S   44.8373 47.2074 69.8979
+S   44.7501 47.1250 70.0523
+S   44.6968 47.1506 70.2355
+S   44.6685 47.1743 70.3020
+S   44.7088 47.2938 70.3804
+S   44.6794 47.3082 70.4270
+S   44.5695 47.4343 70.5351
+S   44.5402 47.5652 70.6843
+S   44.5638 47.7845 70.9058
+S   44.5261 47.9417 71.1371
+S   44.4126 48.0805 71.3944
+S   44.4230 48.0931 71.6019
+S   44.4662 48.1812 71.7315
+S   44.5717 48.1968 71.9521
+S   44.6197 48.2587 72.1655
+S   44.6140 48.2971 72.3236
+S   44.5773 48.4318 72.4676
+S   44.5174 48.4994 72.4967
+S   44.5227 48.6613 72.4487
+S   44.7014 48.6973 72.4981
+S   44.8381 48.7186 72.5781
+S   44.8704 48.6174 72.7482
+S   44.7234 48.6165 72.8283
+S   44.6041 48.5956 72.9108
+S   44.4623 48.5048 73.0196
+S   44.2505 48.4206 73.1423
+S   44.1607 48.3561 73.3356
+S   43.9926 48.3698 73.5428
+S   43.8057 48.4988 73.6543
+S   43.6271 48.6376 73.7553
+S   43.4327 48.7447 73.9412
+S   43.2877 48.7961 74.1426
+S   43.2024 48.7983 74.3400
+S   43.1564 48.9101 74.5103
+S   43.0772 48.9476 74.5645
+S   43.0210 49.0092 74.5683
+S   43.0235 49.1241 74.5117
+S   43.0504 49.1904 74.4719
+S   43.1542 49.1477 74.5429
+S   43.2760 49.2146 74.6158

2e27_ligand_native_112/MCpath49.xyz ADDED Viewed

	@@ -0,0 +1,87 @@

+85
+85
+S   44.1209 46.2957 67.1139
+S   44.0739 46.2249 67.0885
+S   44.0261 46.1895 67.0669
+S   44.0183 46.2046 67.1951
+S   44.0452 46.2357 67.2571
+S   44.0454 46.2656 67.2818
+S   44.1286 46.2517 67.2893
+S   44.1491 46.3577 67.3230
+S   44.2698 46.5262 67.3785
+S   44.3900 46.6043 67.4319
+S   44.5127 46.7152 67.4443
+S   44.6515 46.8149 67.4254
+S   44.6603 46.8953 67.3812
+S   44.5713 46.9774 67.3336
+S   44.5058 46.8747 67.2661
+S   44.5663 46.7275 67.2605
+S   44.5406 46.6939 67.2877
+S   44.4633 46.6614 67.3067
+S   44.3598 46.5660 67.3240
+S   44.3640 46.3998 67.3732
+S   44.2551 46.3486 67.3846
+S   44.1120 46.3736 67.3941
+S   44.1136 46.3665 67.3515
+S   44.1588 46.3476 67.3748
+S   44.2378 46.4424 67.4417
+S   44.3721 46.6466 67.4391
+S   44.4617 46.7750 67.3875
+S   44.4323 46.7492 67.4874
+S   44.5227 46.6957 67.4956
+S   44.6429 46.6832 67.5289
+S   44.7052 46.8009 67.5582
+S   44.7887 46.8687 67.5347
+S   44.8653 46.9370 67.6080
+S   44.9967 46.9113 67.8500
+S   44.9978 46.8469 68.1162
+S   44.8955 46.9171 68.4668
+S   44.7801 46.9489 68.8331
+S   44.6354 47.0143 69.0700
+S   44.6297 47.0303 69.2791
+S   44.6227 46.9668 69.5654
+S   44.6407 46.8694 69.8580
+S   44.5727 46.8389 69.9913
+S   44.4717 46.7555 70.0887
+S   44.3586 46.7176 70.1193
+S   44.3762 46.6549 70.1466
+S   44.3967 46.5401 70.0481
+S   44.3916 46.5168 69.9860
+S   44.3711 46.5687 69.9235
+S   44.4028 46.6142 69.8861
+S   44.4381 46.5332 69.9449
+S   44.4952 46.5188 70.0330
+S   44.5576 46.5608 70.1622
+S   44.6300 46.5203 70.2669
+S   44.5844 46.4146 70.3689
+S   44.6368 46.3141 70.5324
+S   44.6512 46.1958 70.7323
+S   44.6182 46.1770 70.9342
+S   44.6777 46.2161 71.0433
+S   44.7060 46.4007 71.1312
+S   44.6374 46.6143 71.2951
+S   44.4987 46.7349 71.5384
+S   44.3954 46.8704 71.7611
+S   44.3532 46.9391 71.9162
+S   44.3823 46.9761 71.8777
+S   44.3956 46.9846 71.7966
+S   44.3763 46.9738 71.6970
+S   44.3682 47.0270 71.6987
+S   44.3587 46.9730 71.6593
+S   44.3871 46.8470 71.6456
+S   44.4338 46.7263 71.6911
+S   44.4689 46.6648 71.7897
+S   44.5859 46.5838 71.9530
+S   44.6547 46.5694 72.0732
+S   44.6202 46.5677 72.2914
+S   44.5047 46.5537 72.4318
+S   44.4961 46.5693 72.6040
+S   44.5733 46.6289 72.7720
+S   44.7273 46.7913 72.8683
+S   44.7995 46.8614 72.8869
+S   44.8744 46.8208 72.9823
+S   44.9453 46.8021 73.1244
+S   44.9712 46.8407 73.1727
+S   44.9868 46.7479 73.3349
+S   45.0000 46.6577 73.5690
+S   44.9677 46.5981 73.7033

2e27_ligand_native_112/MCpath5.xyz ADDED Viewed

	@@ -0,0 +1,100 @@

+98
+98
+S   44.2230 46.3391 67.2128
+S   44.2494 46.4102 67.2636
+S   44.3296 46.4222 67.2642
+S   44.3394 46.4519 67.2243
+S   44.3075 46.5433 67.1307
+S   44.3025 46.5954 67.1032
+S   44.3687 46.5457 67.1764
+S   44.4384 46.5135 67.3294
+S   44.3985 46.5893 67.4018
+S   44.2615 46.6967 67.4979
+S   44.2351 46.8524 67.6242
+S   44.2768 46.9790 67.6002
+S   44.3410 46.9409 67.4865
+S   44.4552 46.7910 67.3538
+S   44.5377 46.6780 67.3166
+S   44.5696 46.6094 67.2645
+S   44.6072 46.6758 67.2339
+S   44.6128 46.6813 67.2814
+S   44.5421 46.6366 67.2960
+S   44.5554 46.5380 67.2360
+S   44.5641 46.3780 67.0768
+S   44.5465 46.2888 67.0898
+S   44.6070 46.3265 67.1871
+S   44.5421 46.3502 67.4393
+S   44.4712 46.3601 67.6513
+S   44.3136 46.3654 67.7355
+S   44.3843 46.2946 67.9122
+S   44.5637 46.2883 68.1492
+S   44.8130 46.3386 68.4254
+S   44.9442 46.5094 68.7899
+S   45.0040 46.6384 69.0116
+S   45.0603 46.7172 69.1958
+S   45.2334 46.7448 69.3345
+S   45.4529 46.8067 69.4567
+S   45.7519 46.8710 69.5873
+S   46.0497 46.9032 69.7713
+S   46.2151 46.9362 69.8403
+S   46.2941 46.9282 69.8150
+S   46.3413 46.8867 69.8387
+S   46.3072 46.8197 69.7990
+S   46.3283 46.7498 69.6988
+S   46.3908 46.6972 69.5206
+S   46.4089 46.7772 69.2950
+S   46.3763 46.8496 69.1102
+S   46.3437 46.7733 68.9483
+S   46.4076 46.7271 68.8028
+S   46.4039 46.6570 68.6194
+S   46.4142 46.5557 68.3873
+S   46.4457 46.5637 68.1134
+S   46.3311 46.6070 67.9956
+S   46.3047 46.5976 67.8215
+S   46.4038 46.6398 67.8329
+S   46.5047 46.7074 67.8183
+S   46.5091 46.7358 67.7787
+S   46.3750 46.6792 67.7257
+S   46.1620 46.5992 67.8232
+S   46.0859 46.5284 67.9662
+S   46.0297 46.4605 67.8928
+S   46.0040 46.4795 67.7782
+S   46.0122 46.4634 67.8955
+S   45.9944 46.4867 68.1548
+S   45.9893 46.4540 68.3856
+S   45.9282 46.4354 68.5665
+S   45.8190 46.4721 68.6906
+S   45.7500 46.5226 68.9399
+S   45.5492 46.4760 69.3301
+S   45.3180 46.4178 69.5478
+S   45.1790 46.4061 69.6302
+S   45.1981 46.3842 69.7984
+S   45.2319 46.2579 70.0980
+S   45.2800 46.1858 70.3807
+S   45.2567 46.2256 70.6793
+S   45.3015 46.2621 70.9783
+S   45.3236 46.3096 71.2720
+S   45.3795 46.3568 71.5009
+S   45.4033 46.4220 71.6346
+S   45.4606 46.4214 71.6491
+S   45.4838 46.4671 71.5698
+S   45.4516 46.4819 71.4826
+S   45.4677 46.2916 71.3620
+S   45.5230 46.1364 71.3652
+S   45.6335 46.0699 71.4715
+S   45.6420 45.9610 71.4955
+S   45.4605 45.8918 71.5005
+S   45.2702 45.7535 71.4462
+S   45.1903 45.5117 71.4398
+S   45.2666 45.4033 71.4963
+S   45.4186 45.2820 71.5468
+S   45.5225 45.1228 71.6101
+S   45.6163 45.0319 71.5861
+S   45.6751 44.9910 71.5723
+S   45.6355 44.8807 71.5434
+S   45.5424 44.7169 71.4338
+S   45.4711 44.5919 71.3088
+S   45.4887 44.5469 71.2429
+S   45.5241 44.3541 71.1664
+S   45.5298 44.1832 71.1438
+S   45.6518 44.0029 71.2063

2e27_ligand_native_112/MCpath50.xyz ADDED Viewed

	@@ -0,0 +1,78 @@

+76
+76
+S   44.1294 46.6932 67.1568
+S   44.1745 46.6787 67.0892
+S   44.2094 46.6167 67.1299
+S   44.1084 46.5462 67.2058
+S   44.0671 46.5130 67.2470
+S   44.1231 46.5880 67.2277
+S   44.2597 46.7181 67.1717
+S   44.3590 46.7580 67.1548
+S   44.3219 46.7551 67.1709
+S   44.3060 46.6553 67.1372
+S   44.3838 46.5885 67.2297
+S   44.4306 46.5927 67.3823
+S   44.5121 46.5551 67.5217
+S   44.5024 46.6126 67.6882
+S   44.5973 46.7141 67.8430
+S   44.7014 46.6968 68.1681
+S   44.7902 46.7144 68.3122
+S   44.7736 46.7549 68.2809
+S   44.7478 46.7034 68.4151
+S   44.7257 46.7053 68.5989
+S   44.6053 46.7763 68.6955
+S   44.5633 46.8170 68.7445
+S   44.4536 46.8592 68.7228
+S   44.4413 46.8322 68.7153
+S   44.4763 46.7278 68.7633
+S   44.5299 46.6516 68.7823
+S   44.5824 46.7349 68.8566
+S   44.5685 46.7867 68.8659
+S   44.4965 46.6935 69.0097
+S   44.3647 46.4966 69.2356
+S   44.3188 46.4022 69.3562
+S   44.3651 46.3762 69.3774
+S   44.3938 46.4403 69.5265
+S   44.3976 46.6967 69.7250
+S   44.2171 46.9232 69.8501
+S   44.1629 47.0543 69.8633
+S   44.1037 47.1751 69.8604
+S   43.9886 47.3076 69.8450
+S   43.8820 47.3804 69.9137
+S   43.7872 47.3262 70.1084
+S   43.6997 47.3971 70.4413
+S   43.5854 47.4974 70.6738
+S   43.5378 47.4698 70.9064
+S   43.4464 47.5579 70.9911
+S   43.3801 47.7843 71.0586
+S   43.2924 47.9321 71.1571
+S   43.3300 48.0233 71.3384
+S   43.4721 48.1950 71.5195
+S   43.5499 48.4046 71.7051
+S   43.4856 48.4331 71.8977
+S   43.4082 48.4340 72.0438
+S   43.4976 48.3955 72.2364
+S   43.5602 48.3214 72.4254
+S   43.5943 48.3007 72.5035
+S   43.5651 48.3147 72.4474
+S   43.5544 48.3290 72.4694
+S   43.5017 48.3192 72.5354
+S   43.3360 48.3386 72.7013
+S   43.3641 48.3194 72.9268
+S   43.4202 48.1889 73.0485
+S   43.4733 48.1452 73.0459
+S   43.6234 48.2894 73.1132
+S   43.7355 48.4216 73.3574
+S   43.8077 48.5435 73.5242
+S   43.9515 48.6183 73.6218
+S   44.1177 48.6689 73.7525
+S   44.1947 48.7616 73.7431
+S   44.1793 48.8107 73.6892
+S   44.0372 48.8688 73.7663
+S   43.8105 48.9464 73.8406
+S   43.6785 48.9649 73.9946
+S   43.4964 48.9656 74.1597
+S   43.3309 49.1160 74.3082
+S   43.2023 49.3476 74.4093
+S   43.0739 49.5751 74.5442
+S   42.9264 49.6536 74.6103

2e27_ligand_native_112/MCpath6.xyz ADDED Viewed

	@@ -0,0 +1,90 @@

+88
+88
+S   44.1379 46.2243 67.1277
+S   44.0864 46.2119 67.0834
+S   44.1516 46.2019 67.1686
+S   44.2440 46.2111 67.1814
+S   44.2493 46.2382 67.1726
+S   44.2141 46.2530 67.0682
+S   44.1655 46.3321 67.0232
+S   44.2494 46.4001 67.0513
+S   44.3332 46.4592 67.1205
+S   44.4321 46.4982 67.2150
+S   44.4611 46.6686 67.2817
+S   44.4020 46.7862 67.2020
+S   44.3894 46.8015 67.2256
+S   44.3547 46.7824 67.3820
+S   44.3622 46.8503 67.5145
+S   44.5043 46.9410 67.6054
+S   44.5778 46.9327 67.6594
+S   44.6136 46.8271 67.5586
+S   44.6394 46.6118 67.5130
+S   44.6663 46.4260 67.5953
+S   44.5387 46.3644 67.5104
+S   44.5243 46.3794 67.4531
+S   44.4755 46.3378 67.3564
+S   44.4611 46.4003 67.2501
+S   44.5272 46.4297 67.2510
+S   44.4638 46.4230 67.1858
+S   44.4106 46.4195 67.1354
+S   44.3449 46.4467 67.1061
+S   44.3054 46.4135 67.1286
+S   44.3529 46.3165 67.2424
+S   44.4558 46.2937 67.3062
+S   44.4619 46.3367 67.2847
+S   44.4034 46.3439 67.3328
+S   44.3523 46.3961 67.3934
+S   44.3997 46.4585 67.4099
+S   44.4642 46.6276 67.4465
+S   44.4609 46.8210 67.6478
+S   44.4408 46.9315 68.0121
+S   44.5379 46.9773 68.4694
+S   44.8160 47.0044 68.8938
+S   44.9543 47.0658 69.2140
+S   45.1224 47.1037 69.4326
+S   45.3110 47.2109 69.5180
+S   45.4212 47.3232 69.5359
+S   45.4332 47.4093 69.5143
+S   45.4285 47.4099 69.5119
+S   45.4499 47.3891 69.5132
+S   45.5478 47.4241 69.4976
+S   45.6385 47.5221 69.5254
+S   45.7379 47.6229 69.5281
+S   45.7756 47.7124 69.5513
+S   45.8363 47.8958 69.6825
+S   45.9784 47.9773 69.8863
+S   46.1420 47.9789 70.1159
+S   46.2848 48.1318 70.3086
+S   46.3308 48.3034 70.3975
+S   46.2376 48.4733 70.4426
+S   46.1241 48.6047 70.5029
+S   46.0615 48.7321 70.6486
+S   46.0506 48.7398 70.7384
+S   46.1101 48.7130 70.8802
+S   46.0736 48.7122 70.9928
+S   45.9861 48.7040 71.1248
+S   46.0162 48.7243 71.1816
+S   46.0337 48.7368 71.3152
+S   46.1285 48.7268 71.4911
+S   46.1886 48.9110 71.5530
+S   46.3892 49.0738 71.6625
+S   46.4267 49.1517 71.8066
+S   46.4911 49.1531 72.0730
+S   46.3979 49.2374 72.3341
+S   46.3761 49.3709 72.6249
+S   46.4612 49.4758 72.8744
+S   46.5232 49.5811 72.9627
+S   46.5352 49.6375 73.0170
+S   46.5015 49.6669 72.9771
+S   46.4871 49.7142 72.9527
+S   46.5010 49.7285 72.9247
+S   46.6300 49.6410 72.9506
+S   46.7202 49.5429 73.0222
+S   46.7885 49.5193 73.1287
+S   46.8421 49.6354 73.2483
+S   46.9279 49.7052 73.3316
+S   46.9741 49.7282 73.3845
+S   46.8239 49.7587 73.4185
+S   46.6774 49.7661 73.5185
+S   46.5796 49.7707 73.5813
+S   46.4151 49.7640 73.6181

2e27_ligand_native_112/MCpath7.xyz ADDED Viewed

	@@ -0,0 +1,139 @@

+137
+137
+S   43.9809 46.2884 67.0156
+S   44.0032 46.2729 67.1276
+S   43.9760 46.2899 67.2288
+S   43.9397 46.3388 67.2313
+S   43.9361 46.3824 67.1816
+S   44.0835 46.3917 67.2336
+S   44.1747 46.4171 67.2650
+S   44.2131 46.4414 67.1362
+S   44.2458 46.4926 67.1409
+S   44.2753 46.5428 67.1545
+S   44.3321 46.5696 67.1708
+S   44.3609 46.7057 67.2360
+S   44.4122 46.8280 67.4395
+S   44.5453 46.8139 67.6935
+S   44.7256 46.7784 67.8844
+S   44.8441 46.7141 68.0143
+S   44.9337 46.6434 68.1710
+S   44.9368 46.7045 68.3053
+S   44.8728 46.8862 68.4466
+S   44.9460 46.9784 68.6619
+S   44.9363 47.1293 68.7511
+S   44.9570 47.1325 68.7375
+S   44.9880 47.1013 68.7796
+S   44.9539 47.0858 68.8467
+S   44.8571 47.0687 68.8179
+S   44.8208 47.0663 68.7285
+S   44.7708 47.0675 68.6855
+S   44.7603 47.1648 68.7444
+S   44.8820 47.3466 68.7785
+S   44.9439 47.4406 68.8500
+S   44.9159 47.3573 69.0789
+S   44.8683 47.1528 69.2648
+S   44.8288 46.9543 69.3978
+S   44.7150 46.8289 69.5854
+S   44.6499 46.7371 69.7662
+S   44.6336 46.6397 69.8594
+S   44.5704 46.5509 69.9638
+S   44.6089 46.3850 70.0695
+S   44.6049 46.2229 70.0971
+S   44.5564 46.2122 70.1123
+S   44.4768 46.3046 70.1009
+S   44.5042 46.4383 70.1582
+S   44.5872 46.5369 70.3092
+S   44.5828 46.6910 70.4985
+S   44.5373 46.7385 70.7297
+S   44.5455 46.7388 70.9567
+S   44.5081 46.9571 71.0680
+S   44.5851 47.0479 71.1634
+S   44.6604 47.1041 71.2078
+S   44.6238 47.1008 71.2668
+S   44.5733 47.1869 71.2835
+S   44.5294 47.2087 71.2927
+S   44.5767 47.2535 71.2525
+S   44.7093 47.2827 71.0892
+S   44.8382 47.4937 70.9326
+S   44.8927 47.6888 70.8917
+S   44.8923 47.8121 70.9678
+S   44.9903 47.7981 70.9841
+S   44.9952 47.8693 70.9175
+S   45.0042 47.9139 70.9969
+S   45.0560 47.8600 71.0858
+S   45.2586 47.8052 71.1525
+S   45.4795 47.7878 71.2116
+S   45.6924 47.7877 71.2419
+S   45.8891 47.7432 71.3318
+S   46.0046 47.6351 71.5284
+S   46.1960 47.5409 71.5628
+S   46.4161 47.4907 71.4152
+S   46.3972 47.5826 71.2117
+S   46.4381 47.6374 71.0202
+S   46.4072 47.5884 70.8146
+S   46.3297 47.4523 70.6487
+S   46.3662 47.3570 70.5200
+S   46.4441 47.3092 70.3074
+S   46.4032 47.3985 70.0804
+S   46.4002 47.3863 69.8870
+S   46.5803 47.4314 69.6954
+S   46.7682 47.6013 69.3420
+S   46.9402 47.8212 69.0874
+S   47.0018 47.8278 68.8080
+S   46.9776 47.8272 68.5584
+S   46.9332 47.8094 68.4107
+S   46.8155 47.6747 68.1898
+S   46.6901 47.5107 68.0986
+S   46.6290 47.5319 68.1134
+S   46.5921 47.6583 68.0342
+S   46.4951 47.7445 68.0692
+S   46.5031 47.6386 68.0784
+S   46.4799 47.5168 68.0329
+S   46.3518 47.3988 68.1026
+S   46.2888 47.3000 68.2760
+S   46.4372 47.2348 68.4526
+S   46.5589 47.3776 68.5355
+S   46.5955 47.4398 68.4984
+S   46.5892 47.4121 68.4508
+S   46.5295 47.4216 68.4761
+S   46.5032 47.3325 68.2826
+S   46.5374 47.2874 68.2638
+S   46.6776 47.2019 68.2976
+S   46.7070 47.2041 68.2604
+S   46.7542 47.3199 68.2385
+S   46.8364 47.4174 68.2504
+S   46.9842 47.5615 68.3603
+S   46.9707 47.6614 68.3829
+S   47.0092 47.6746 68.3873
+S   47.0981 47.6774 68.3981
+S   47.2792 47.6245 68.3371
+S   47.5142 47.5732 68.2877
+S   47.6482 47.5487 68.3434
+S   47.9110 47.4590 68.4657
+S   48.0445 47.3386 68.5072
+S   47.9526 47.3373 68.4723
+S   47.8635 47.4744 68.5147
+S   47.9331 47.4498 68.6205
+S   48.0161 47.3898 68.8549
+S   48.0226 47.3789 69.0653
+S   47.9045 47.3543 69.2470
+S   47.8289 47.3216 69.6502
+S   47.8071 47.3280 69.9225
+S   47.8175 47.3682 70.1976
+S   47.8353 47.5008 70.4026
+S   47.8314 47.5330 70.6418
+S   47.8791 47.5574 70.7889
+S   47.8949 47.5552 70.8163
+S   47.8483 47.5438 70.9332
+S   47.7941 47.4055 71.1542
+S   47.8317 47.2815 71.3666
+S   47.9040 47.2999 71.6383
+S   47.8494 47.3825 71.9012
+S   47.7873 47.4755 72.0278
+S   47.7092 47.6548 72.1491
+S   47.5215 47.8670 72.3084
+S   47.3356 48.0246 72.4107
+S   47.1950 48.1939 72.4244
+S   47.1661 48.4503 72.3913
+S   47.2165 48.6801 72.4284
+S   47.2962 48.9044 72.6097

2e27_ligand_native_112/MCpath8.xyz ADDED Viewed

	@@ -0,0 +1,95 @@

+93
+93
+S   44.2452 46.3819 67.1419
+S   44.2182 46.2883 67.1234
+S   44.1741 46.1940 67.1186
+S   44.1913 46.2017 67.1206
+S   44.1927 46.2052 67.1168
+S   44.2666 46.1447 67.1483
+S   44.3392 46.1351 67.1936
+S   44.3074 46.1842 67.2330
+S   44.2431 46.3662 67.2539
+S   44.2468 46.5030 67.2971
+S   44.2916 46.5960 67.3550
+S   44.3829 46.6833 67.3892
+S   44.5453 46.6903 67.3254
+S   44.7090 46.6523 67.3597
+S   44.6592 46.7655 67.4502
+S   44.5803 46.9245 67.4836
+S   44.5164 46.9682 67.5235
+S   44.5066 46.9197 67.5666
+S   44.4921 46.8697 67.6274
+S   44.5387 46.8062 67.6328
+S   44.6283 46.7656 67.6290
+S   44.7440 46.7875 67.5616
+S   44.7585 46.8180 67.6498
+S   44.7809 46.8315 67.7421
+S   44.7726 46.8877 67.9641
+S   44.7746 46.9522 68.2779
+S   44.8806 46.9442 68.6386
+S   44.9660 46.9121 68.7883
+S   44.8813 46.8823 68.9184
+S   44.7976 46.7955 68.9729
+S   44.6870 46.8087 68.9369
+S   44.5776 46.8312 68.8141
+S   44.4951 46.8325 68.7073
+S   44.4874 46.7417 68.6698
+S   44.5411 46.5954 68.6224
+S   44.5360 46.4697 68.6765
+S   44.4247 46.4568 68.7198
+S   44.3527 46.4365 68.8573
+S   44.2886 46.4415 68.9879
+S   44.1639 46.5043 69.1780
+S   44.1557 46.4457 69.3230
+S   44.3231 46.3611 69.5041
+S   44.4406 46.2716 69.6880
+S   44.4418 46.2239 69.8839
+S   44.4889 46.2956 70.0165
+S   44.6334 46.3674 70.1991
+S   44.8841 46.4526 70.2801
+S   45.0166 46.5845 70.3113
+S   45.1609 46.7249 70.3715
+S   45.3749 46.8211 70.4224
+S   45.4551 46.8459 70.5372
+S   45.5708 46.8451 70.5577
+S   45.6390 46.9070 70.4827
+S   45.7606 46.9574 70.3960
+S   45.8899 46.9695 70.4098
+S   45.9835 46.8680 70.4113
+S   46.0452 46.7787 70.4287
+S   46.0632 46.7516 70.4101
+S   46.1194 46.6696 70.2721
+S   46.1956 46.4929 70.0951
+S   46.2078 46.3924 69.9819
+S   46.2500 46.3266 69.9836
+S   46.3025 46.2649 69.9150
+S   46.3589 46.3154 69.8412
+S   46.3123 46.2986 69.7514
+S   46.2108 46.3593 69.7599
+S   46.2181 46.4838 69.8418
+S   46.1594 46.5826 69.8905
+S   46.1138 46.6413 69.8554
+S   46.0987 46.7727 69.9894
+S   46.1871 46.8835 70.0891
+S   46.3178 46.7837 70.1728
+S   46.4771 46.6917 70.3584
+S   46.6793 46.5570 70.5293
+S   46.8418 46.4941 70.7706
+S   46.8235 46.4965 71.1132
+S   46.8816 46.4909 71.5049
+S   46.9071 46.4725 71.8477
+S   46.8651 46.4975 72.1137
+S   46.8281 46.6170 72.3722
+S   46.8483 46.7090 72.5222
+S   46.7587 46.6715 72.5772
+S   46.6792 46.5780 72.5602
+S   46.6697 46.4931 72.5151
+S   46.5115 46.3901 72.4582
+S   46.4404 46.1785 72.4532
+S   46.4212 46.0271 72.5344
+S   46.3865 45.8708 72.5953
+S   46.2864 45.4468 72.5064
+S   46.1921 44.9972 72.4415
+S   46.0920 44.6850 72.4305
+S   46.0176 44.3889 72.3849
+S   46.0165 44.2617 72.2465