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REMARK 1 CREATED WITH OPENMM 7.7, 2022-04-26
CRYST1 8.809 11.467 12.142 90.00 90.00 90.00 P 1 1
HETATM 1 H1 ACE A 1 3.759 4.075 9.040 1.00 0.00 H
HETATM 2 CH3 ACE A 1 3.100 3.745 8.237 1.00 0.00 C
HETATM 3 H2 ACE A 1 2.378 4.534 8.026 1.00 0.00 H
HETATM 4 H3 ACE A 1 2.688 2.822 8.643 1.00 0.00 H
HETATM 5 C ACE A 1 3.890 3.359 7.044 1.00 0.00 C
HETATM 6 O ACE A 1 5.007 2.902 7.289 1.00 0.00 O
ATOM 7 N PRO A 2 3.384 3.554 5.839 1.00 0.00 N
ATOM 8 CD PRO A 2 2.001 3.873 5.553 1.00 0.00 C
ATOM 9 HD3 PRO A 2 1.867 4.884 5.937 1.00 0.00 H
ATOM 10 HD2 PRO A 2 1.244 3.253 6.034 1.00 0.00 H
ATOM 11 CG PRO A 2 1.891 3.902 4.001 1.00 0.00 C
ATOM 12 HG3 PRO A 2 2.079 4.928 3.684 1.00 0.00 H
ATOM 13 HG2 PRO A 2 1.001 3.460 3.554 1.00 0.00 H
ATOM 14 CB PRO A 2 3.058 3.028 3.574 1.00 0.00 C
ATOM 15 HB3 PRO A 2 3.414 3.239 2.565 1.00 0.00 H
ATOM 16 HB2 PRO A 2 2.793 1.971 3.598 1.00 0.00 H
ATOM 17 CA PRO A 2 4.152 3.228 4.635 1.00 0.00 C
ATOM 18 HA PRO A 2 4.692 2.309 4.861 1.00 0.00 H
ATOM 19 C PRO A 2 5.245 4.264 4.276 1.00 0.00 C
ATOM 20 O PRO A 2 5.072 5.493 4.520 1.00 0.00 O
ATOM 21 N PRO A 3 6.370 3.834 3.543 1.00 0.00 N
ATOM 22 CD PRO A 3 6.819 2.431 3.433 1.00 0.00 C
ATOM 23 HD3 PRO A 3 6.090 1.990 2.753 1.00 0.00 H
ATOM 24 HD2 PRO A 3 6.862 1.935 4.403 1.00 0.00 H
ATOM 25 CG PRO A 3 8.174 2.467 2.854 1.00 0.00 C
ATOM 26 HG3 PRO A 3 8.166 2.193 1.799 1.00 0.00 H
ATOM 27 HG2 PRO A 3 8.821 1.763 3.377 1.00 0.00 H
ATOM 28 CB PRO A 3 8.651 3.856 3.143 1.00 0.00 C
ATOM 29 HB3 PRO A 3 9.314 4.179 2.341 1.00 0.00 H
ATOM 30 HB2 PRO A 3 9.174 3.794 4.098 1.00 0.00 H
ATOM 31 CA PRO A 3 7.451 4.751 3.239 1.00 0.00 C
ATOM 32 HA PRO A 3 7.546 5.437 4.081 1.00 0.00 H
ATOM 33 C PRO A 3 7.178 5.522 1.925 1.00 0.00 C
ATOM 34 O PRO A 3 6.413 5.020 1.146 1.00 0.00 O
ATOM 35 N PRO A 4 7.794 6.689 1.731 1.00 0.00 N
ATOM 36 CD PRO A 4 8.741 7.334 2.609 1.00 0.00 C
ATOM 37 HD3 PRO A 4 9.424 6.515 2.835 1.00 0.00 H
ATOM 38 HD2 PRO A 4 8.338 7.628 3.578 1.00 0.00 H
ATOM 39 CG PRO A 4 9.343 8.518 1.790 1.00 0.00 C
ATOM 40 HG3 PRO A 4 10.245 8.137 1.311 1.00 0.00 H
ATOM 41 HG2 PRO A 4 9.634 9.368 2.407 1.00 0.00 H
ATOM 42 CB PRO A 4 8.143 8.864 0.844 1.00 0.00 C
ATOM 43 HB3 PRO A 4 8.580 9.203 -0.095 1.00 0.00 H
ATOM 44 HB2 PRO A 4 7.456 9.515 1.385 1.00 0.00 H
ATOM 45 CA PRO A 4 7.537 7.528 0.576 1.00 0.00 C
ATOM 46 HA PRO A 4 6.464 7.618 0.407 1.00 0.00 H
ATOM 47 C PRO A 4 7.924 6.905 -0.802 1.00 0.00 C
ATOM 48 O PRO A 4 8.897 6.134 -0.940 1.00 0.00 O
HETATM 49 N NME A 5 7.148 7.256 -1.814 1.00 0.00 N
HETATM 50 H NME A 5 6.389 7.902 -1.649 1.00 0.00 H
HETATM 51 C NME A 5 7.329 6.749 -3.180 1.00 0.00 C
HETATM 52 H1 NME A 5 7.757 5.749 -3.113 1.00 0.00 H
HETATM 53 H2 NME A 5 6.350 6.771 -3.659 1.00 0.00 H
HETATM 54 H3 NME A 5 7.982 7.318 -3.841 1.00 0.00 H
TER 55 NME A 5
CONECT 1 2
CONECT 2 5 1 3 4
CONECT 3 2
CONECT 4 2
CONECT 5 2 6 7
CONECT 6 5
CONECT 7 5
CONECT 47 49
CONECT 49 47 51 50
CONECT 50 49
CONECT 51 52 53 54 49
CONECT 52 51
CONECT 53 51
CONECT 54 51
END
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