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REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08
ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N
ATOM 2 H2 ALA A 1 2.493 1.311 0.837 1.00 0.00 H
ATOM 3 H3 ALA A 1 2.648 1.448 -0.991 1.00 0.00 H
ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H
ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C
ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H
ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C
ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H
ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H
ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H
ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C
ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O
ATOM 13 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N
ATOM 14 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H
ATOM 15 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C
ATOM 16 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H
ATOM 17 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H
ATOM 18 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C
ATOM 19 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O
ATOM 20 N ARG A 3 9.498 5.409 0.000 1.00 0.00 N
ATOM 21 H ARG A 3 10.094 4.594 0.000 1.00 0.00 H
ATOM 22 CA ARG A 3 10.126 6.715 0.000 1.00 0.00 C
ATOM 23 HA ARG A 3 9.821 7.266 -0.890 1.00 0.00 H
ATOM 24 CB ARG A 3 9.723 7.518 1.232 1.00 0.00 C
ATOM 25 HB2 ARG A 3 8.641 7.652 1.241 1.00 0.00 H
ATOM 26 HB3 ARG A 3 10.030 6.984 2.131 1.00 0.00 H
ATOM 27 CG ARG A 3 10.404 8.882 1.195 1.00 0.00 C
ATOM 28 HG2 ARG A 3 11.486 8.749 1.186 1.00 0.00 H
ATOM 29 HG3 ARG A 3 10.097 9.417 0.296 1.00 0.00 H
ATOM 30 CD ARG A 3 10.001 9.686 2.427 1.00 0.00 C
ATOM 31 HD2 ARG A 3 8.919 9.820 2.436 1.00 0.00 H
ATOM 32 HD3 ARG A 3 10.308 9.151 3.326 1.00 0.00 H
ATOM 33 NE ARG A 3 10.644 11.019 2.424 1.00 0.00 N
ATOM 34 HE ARG A 3 11.252 11.259 1.655 1.00 0.00 H
ATOM 35 CZ ARG A 3 10.457 11.915 3.389 1.00 0.00 C
ATOM 36 NH1 ARG A 3 9.670 11.672 4.434 1.00 0.00 N
ATOM 37 HH11 ARG A 3 9.195 10.784 4.509 1.00 0.00 H
ATOM 38 HH12 ARG A 3 9.552 12.376 5.148 1.00 0.00 H
ATOM 39 NH2 ARG A 3 11.085 13.083 3.287 1.00 0.00 N
ATOM 40 HH21 ARG A 3 11.681 13.264 2.492 1.00 0.00 H
ATOM 41 HH22 ARG A 3 10.962 13.783 4.004 1.00 0.00 H
ATOM 42 C ARG A 3 11.643 6.593 0.000 1.00 0.00 C
ATOM 43 O ARG A 3 12.180 5.487 0.000 1.00 0.00 O
ATOM 44 N HIS A 4 12.335 7.735 0.000 1.00 0.00 N
ATOM 45 H HIS A 4 11.848 8.620 0.000 1.00 0.00 H
ATOM 46 CA HIS A 4 13.784 7.753 0.000 1.00 0.00 C
ATOM 47 HA HIS A 4 14.154 7.243 0.890 1.00 0.00 H
ATOM 48 CB HIS A 4 14.341 7.048 -1.232 1.00 0.00 C
ATOM 49 HB2 HIS A 4 14.006 6.011 -1.241 1.00 0.00 H
ATOM 50 HB3 HIS A 4 13.987 7.552 -2.131 1.00 0.00 H
ATOM 51 CG HIS A 4 15.848 7.015 -1.321 1.00 0.00 C
ATOM 52 ND1 HIS A 4 16.510 6.410 -2.383 1.00 0.00 N
ATOM 53 CE1 HIS A 4 17.808 6.542 -2.183 1.00 0.00 C
ATOM 54 HE1 HIS A 4 18.516 6.133 -2.905 1.00 0.00 H
ATOM 55 NE2 HIS A 4 18.003 7.191 -1.062 1.00 0.00 N
ATOM 56 HE2 HIS A 4 18.907 7.424 -0.677 1.00 0.00 H
ATOM 57 CD2 HIS A 4 16.809 7.505 -0.492 1.00 0.00 C
ATOM 58 HD2 HIS A 4 16.781 8.050 0.451 1.00 0.00 H
ATOM 59 C HIS A 4 14.314 9.179 0.000 1.00 0.00 C
ATOM 60 O HIS A 4 13.539 10.133 0.000 1.00 0.00 O
ATOM 61 OXT HIS A 4 15.598 9.159 0.060 1.00 0.00 O
TER 62 HIS A 4
END
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