# ATOMDATA name Id x=3 charge type resName resSeq chainID occupancy tempFactor segID neighbors=4 imprData # Box 20 0 0 0 20 0 0 0 20 N 1 177.865 178.186 36.1556 -0.3 NH3 SER 1 P 1.000000e+00 0.000000e+00 P1 2 3 4 5 - HT1 2 178.062 178.482 37.1418 0.33 HC SER 1 P 1.000000e+00 0.000000e+00 P1 1 0 0 0 - HT2 3 178.665 178.524 35.5735 0.33 HC SER 1 P 1.000000e+00 0.000000e+00 P1 1 0 0 0 - HT3 4 177.872 177.144 36.1476 0.33 HC SER 1 P 1.000000e+00 0.000000e+00 P1 1 0 0 0 - CA 5 176.49 178.741 35.6547 0.21 CT1 SER 1 P 1.000000e+00 0.000000e+00 P1 1 6 7 12 - HA 6 175.766 178.253 36.3038 0.1 HB SER 1 P 1.000000e+00 0.000000e+00 P1 5 0 0 0 - CB 7 176.451 180.351 35.9417 0.05 CT2 SER 1 P 1.000000e+00 0.000000e+00 P1 5 8 9 10 - HB1 8 177.246 180.893 35.3722 0.09 HA SER 1 P 1.000000e+00 0.000000e+00 P1 7 0 0 0 - HB2 9 175.466 180.783 35.6342 0.09 HA SER 1 P 1.000000e+00 0.000000e+00 P1 7 0 0 0 - OG 10 176.617 180.761 37.3191 -0.66 OH1 SER 1 P 1.000000e+00 0.000000e+00 P1 7 11 0 0 - HG1 11 177.06 181.621 37.3313 0.43 H SER 1 P 1.000000e+00 0.000000e+00 P1 10 0 0 0 - C 12 176.127 178.358 34.1262 0.51 C SER 1 P 1.000000e+00 0.000000e+00 P1 5 13 14 0 5-14-13 O 13 176.905 178.746 33.2494 -0.51 O SER 1 P 1.000000e+00 0.000000e+00 P1 12 0 0 0 - N 14 174.973 177.585 33.7685 -0.47 NH1 TYR 2 P 1.000000e+00 0.000000e+00 P1 12 15 16 0 12-16-15 HN 15 174.392 177.29 34.528 0.31 H TYR 2 P 1.000000e+00 0.000000e+00 P1 14 0 0 0 - CA 16 174.451 177.01 32.4237 0.07 CT1 TYR 2 P 1.000000e+00 0.000000e+00 P1 14 17 18 33 - HA 17 175.327 176.644 31.8972 0.09 HB TYR 2 P 1.000000e+00 0.000000e+00 P1 16 0 0 0 - CB 18 173.38 175.729 32.5583 -0.18 CT2 TYR 2 P 1.000000e+00 0.000000e+00 P1 16 19 20 21 - HB1 19 173.198 175.631 33.6471 0.09 HA TYR 2 P 1.000000e+00 0.000000e+00 P1 18 0 0 0 - HB2 20 172.337 175.954 32.1976 0.09 HA TYR 2 P 1.000000e+00 0.000000e+00 P1 18 0 0 0 - CG 21 173.718 174.221 32.1456 0.000000e+00 CA TYR 2 P 1.000000e+00 0.000000e+00 P1 18 22 29 0 - CD1 22 174.945 173.559 32.6206 -0.115 CA TYR 2 P 1.000000e+00 0.000000e+00 P1 21 23 24 0 - HD1 23 175.644 174.118 33.218 0.115 HP TYR 2 P 1.000000e+00 0.000000e+00 P1 22 0 0 0 - CE1 24 175.199 172.127 32.4507 -0.115 CA TYR 2 P 1.000000e+00 0.000000e+00 P1 22 25 26 0 - HE1 25 176.111 171.702 32.8588 0.115 HP TYR 2 P 1.000000e+00 0.000000e+00 P1 24 0 0 0 - CZ 26 174.192 171.271 31.837 0.11 CA TYR 2 P 1.000000e+00 0.000000e+00 P1 24 27 31 0 - OH 27 174.358 169.841 31.8182 -0.54 OH1 TYR 2 P 1.000000e+00 0.000000e+00 P1 26 28 0 0 - HH 28 173.583 169.421 31.4253 0.43 H TYR 2 P 1.000000e+00 0.000000e+00 P1 27 0 0 0 - CD2 29 172.72 173.323 31.5019 -0.115 CA TYR 2 P 1.000000e+00 0.000000e+00 P1 21 30 31 0 - HD2 30 171.742 173.697 31.1998 0.115 HP TYR 2 P 1.000000e+00 0.000000e+00 P1 29 0 0 0 - CE2 31 172.964 171.877 31.3556 -0.115 CA TYR 2 P 1.000000e+00 0.000000e+00 P1 26 29 32 0 - HE2 32 172.189 171.223 30.9582 0.115 HP TYR 2 P 1.000000e+00 0.000000e+00 P1 31 0 0 0 - C 33 173.761 178.086 31.4717 0.51 C TYR 2 P 1.000000e+00 0.000000e+00 P1 16 34 35 0 16-35-34 O 34 173.378 179.163 31.9399 -0.51 O TYR 2 P 1.000000e+00 0.000000e+00 P1 33 0 0 0 - N 35 173.569 177.77 30.1148 -0.47 NH1 SER 3 P 1.000000e+00 0.000000e+00 P1 33 36 37 0 33-37-36 HN 36 173.894 176.879 29.8026 0.31 H SER 3 P 1.000000e+00 0.000000e+00 P1 35 0 0 0 - CA 37 172.94 178.545 28.9841 0.07 CT1 SER 3 P 1.000000e+00 0.000000e+00 P1 35 38 39 44 - HA 38 172.509 179.469 29.357 0.09 HB SER 3 P 1.000000e+00 0.000000e+00 P1 37 0 0 0 - CB 39 174.102 179.041 27.909 0.05 CT2 SER 3 P 1.000000e+00 0.000000e+00 P1 37 40 41 42 - HB1 40 174.382 180.111 28.0915 0.09 HA SER 3 P 1.000000e+00 0.000000e+00 P1 39 0 0 0 - HB2 41 175.045 178.476 28.0923 0.09 HA SER 3 P 1.000000e+00 0.000000e+00 P1 39 0 0 0 - OG 42 173.877 178.942 26.4905 -0.66 OH1 SER 3 P 1.000000e+00 0.000000e+00 P1 39 43 0 0 - HG1 43 174.537 179.483 26.0385 0.43 H SER 3 P 1.000000e+00 0.000000e+00 P1 42 0 0 0 - C 44 171.714 177.686 28.4324 0.51 C SER 3 P 1.000000e+00 0.000000e+00 P1 37 45 46 0 37-46-45 O 45 171.952 176.718 27.7049 -0.51 O SER 3 P 1.000000e+00 0.000000e+00 P1 44 0 0 0 - N 46 170.382 178.014 28.7741 -0.47 NH1 ILE 4 P 1.000000e+00 0.000000e+00 P1 44 47 48 0 44-48-47 HN 47 170.235 178.767 29.4144 0.31 H ILE 4 P 1.000000e+00 0.000000e+00 P1 46 0 0 0 - CA 48 169.076 177.369 28.3434 0.07 CT1 ILE 4 P 1.000000e+00 0.000000e+00 P1 46 49 50 0 - HA 49 169.299 176.379 27.9605 0.09 HB ILE 4 P 1.000000e+00 0.000000e+00 P1 48 0 0 0 - CB 50 168.033 176.999 29.5686 -0.09 CT1 ILE 4 P 1.000000e+00 0.000000e+00 P1 48 51 52 56 - HB 51 167.602 177.949 29.9729 0.09 HA ILE 4 P 1.000000e+00 0.000000e+00 P1 50 0 0 0 - CG2 52 166.792 176.115 29.0477 -0.27 CT3 ILE 4 P 1.000000e+00 0.000000e+00 P1 50 53 54 55 - HG21 53 165.981 175.974 29.8079 0.09 HA ILE 4 P 1.000000e+00 0.000000e+00 P1 52 0 0 0 - HG22 54 166.268 176.544 28.1608 0.09 HA ILE 4 P 1.000000e+00 0.000000e+00 P1 52 0 0 0 - HG23 55 167.12 175.091 28.7604 0.09 HA ILE 4 P 1.000000e+00 0.000000e+00 P1 52 0 0 0 - CG1 56 168.699 176.276 30.877 -0.18 CT2 ILE 4 P 1.000000e+00 0.000000e+00 P1 50 57 58 59 - HG11 57 169.052 175.248 30.5973 0.09 HA ILE 4 P 1.000000e+00 0.000000e+00 P1 56 0 0 0 - HG12 58 169.615 176.826 31.2088 0.09 HA ILE 4 P 1.000000e+00 0.000000e+00 P1 56 0 0 0 - CD 59 167.852 176.118 32.2138 -0.27 CT3 ILE 4 P 1.000000e+00 0.000000e+00 P1 56 0 0 0 -