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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 2.496 1.312 0.840 1.00 0.00 H
ATOM 3 H3 ALA A 1 2.643 1.452 -0.989 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 LYS A 2 6.191 3.839 0.000 1.00 0.00 N
ATOM 14 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H
ATOM 15 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C
ATOM 16 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H
ATOM 17 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C
ATOM 18 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H
ATOM 19 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H
ATOM 20 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C
ATOM 21 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H
ATOM 22 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H
ATOM 23 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C
ATOM 24 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H
ATOM 25 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H
ATOM 26 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C
ATOM 27 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H
ATOM 28 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H
ATOM 29 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N
ATOM 30 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H
ATOM 31 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H
ATOM 32 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H
ATOM 33 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C
ATOM 34 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O
ATOM 35 N THR A 3 9.517 5.386 0.000 1.00 0.00 N
ATOM 36 H THR A 3 10.103 4.564 0.000 1.00 0.00 H
ATOM 37 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C
ATOM 38 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H
ATOM 39 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C
ATOM 40 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H
ATOM 41 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C
ATOM 42 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H
ATOM 43 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H
ATOM 44 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H
ATOM 45 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O
ATOM 46 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H
ATOM 47 C THR A 3 11.677 6.544 0.000 1.00 0.00 C
ATOM 48 O THR A 3 12.200 5.432 0.000 1.00 0.00 O
ATOM 49 N PHE A 4 12.382 7.677 0.000 1.00 0.00 N
ATOM 50 H PHE A 4 11.906 8.568 0.000 1.00 0.00 H
ATOM 51 CA PHE A 4 13.831 7.677 0.000 1.00 0.00 C
ATOM 52 HA PHE A 4 14.195 7.163 0.890 1.00 0.00 H
ATOM 53 CB PHE A 4 14.380 6.966 -1.232 1.00 0.00 C
ATOM 54 HB2 PHE A 4 14.032 5.933 -1.241 1.00 0.00 H
ATOM 55 HB3 PHE A 4 14.032 7.474 -2.131 1.00 0.00 H
ATOM 56 CG PHE A 4 15.887 6.914 -1.321 1.00 0.00 C
ATOM 57 CD1 PHE A 4 16.502 6.286 -2.410 1.00 0.00 C
ATOM 58 HD1 PHE A 4 15.894 5.833 -3.193 1.00 0.00 H
ATOM 59 CE1 PHE A 4 17.899 6.238 -2.492 1.00 0.00 C
ATOM 60 HE1 PHE A 4 18.379 5.749 -3.340 1.00 0.00 H
ATOM 61 CZ PHE A 4 18.680 6.819 -1.486 1.00 0.00 C
ATOM 62 HZ PHE A 4 19.768 6.782 -1.550 1.00 0.00 H
ATOM 63 CE2 PHE A 4 18.064 7.448 -0.397 1.00 0.00 C
ATOM 64 HE2 PHE A 4 18.672 7.900 0.386 1.00 0.00 H
ATOM 65 CD2 PHE A 4 16.667 7.495 -0.315 1.00 0.00 C
ATOM 66 HD2 PHE A 4 16.188 7.985 0.533 1.00 0.00 H
ATOM 67 C PHE A 4 14.379 9.097 0.000 1.00 0.00 C
ATOM 68 O PHE A 4 13.616 10.060 0.000 1.00 0.00 O
ATOM 69 OXT PHE A 4 15.661 9.061 0.079 1.00 0.00 O
TER 70 PHE A 4
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