USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 252 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 2 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 8 HIS : no HD1:sc= -0.143 K(o=-0.14,f=-1.4) USER MOD Single : A 1 LYS N :NH3+ 179:sc= -0.508 (180deg=-0.52) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -0.19 K(o=-0.19,f=-1.5!) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.037 X(o=-0.037,f=-0.12) USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 9.115 2.341 -8.982 1.00 0.00 N ATOM 2 CA LYS A 1 9.142 2.843 -7.612 1.00 0.00 C ATOM 3 C LYS A 1 7.759 2.824 -7.000 1.00 0.00 C ATOM 4 O LYS A 1 6.738 2.799 -7.692 1.00 0.00 O ATOM 5 CB LYS A 1 9.731 4.281 -7.588 1.00 0.00 C ATOM 6 CG LYS A 1 10.253 4.790 -8.954 1.00 0.00 C ATOM 7 CD LYS A 1 10.399 6.314 -9.057 1.00 0.00 C ATOM 8 CE LYS A 1 11.061 6.671 -10.395 1.00 0.00 C ATOM 9 NZ LYS A 1 11.698 7.996 -10.287 1.00 0.00 N ATOM 0 H1 LYS A 1 10.073 2.380 -9.385 1.00 0.00 H new ATOM 0 H2 LYS A 1 8.778 1.357 -8.985 1.00 0.00 H new ATOM 0 H3 LYS A 1 8.475 2.928 -9.554 1.00 0.00 H new ATOM 0 HA LYS A 1 9.779 2.189 -7.016 1.00 0.00 H new ATOM 0 HB2 LYS A 1 8.964 4.967 -7.229 1.00 0.00 H new ATOM 0 HB3 LYS A 1 10.548 4.312 -6.868 1.00 0.00 H new ATOM 0 HG2 LYS A 1 11.222 4.332 -9.151 1.00 0.00 H new ATOM 0 HG3 LYS A 1 9.575 4.450 -9.736 1.00 0.00 H new ATOM 0 HD2 LYS A 1 9.421 6.790 -8.983 1.00 0.00 H new ATOM 0 HD3 LYS A 1 11.000 6.690 -8.229 1.00 0.00 H new ATOM 0 HE2 LYS A 1 11.804 5.918 -10.658 1.00 0.00 H new ATOM 0 HE3 LYS A 1 10.317 6.677 -11.192 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 12.147 8.240 -11.193 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 10.978 8.709 -10.054 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 12.419 7.975 -9.538 1.00 0.00 H new ATOM 25 N TYR A 2 7.716 2.846 -5.681 1.00 0.00 N ATOM 26 CA TYR A 2 6.460 2.953 -4.943 1.00 0.00 C ATOM 27 C TYR A 2 6.147 4.397 -4.630 1.00 0.00 C ATOM 28 O TYR A 2 7.041 5.244 -4.509 1.00 0.00 O ATOM 29 CB TYR A 2 6.529 2.170 -3.599 1.00 0.00 C ATOM 30 CG TYR A 2 5.453 1.104 -3.361 1.00 0.00 C ATOM 31 CD1 TYR A 2 4.157 1.493 -3.007 1.00 0.00 C ATOM 32 CD2 TYR A 2 5.752 -0.256 -3.494 1.00 0.00 C ATOM 33 CE1 TYR A 2 3.170 0.535 -2.795 1.00 0.00 C ATOM 34 CE2 TYR A 2 4.763 -1.213 -3.281 1.00 0.00 C ATOM 35 CZ TYR A 2 3.474 -0.817 -2.932 1.00 0.00 C ATOM 36 OH TYR A 2 2.506 -1.759 -2.727 1.00 0.00 O ATOM 0 H TYR A 2 8.544 2.791 -5.088 1.00 0.00 H new ATOM 0 HA TYR A 2 5.680 2.528 -5.575 1.00 0.00 H new ATOM 0 HB2 TYR A 2 7.504 1.687 -3.537 1.00 0.00 H new ATOM 0 HB3 TYR A 2 6.478 2.891 -2.783 1.00 0.00 H new ATOM 0 HD1 TYR A 2 3.921 2.541 -2.898 1.00 0.00 H new ATOM 0 HD2 TYR A 2 6.752 -0.564 -3.762 1.00 0.00 H new ATOM 0 HE1 TYR A 2 2.170 0.840 -2.525 1.00 0.00 H new ATOM 0 HE2 TYR A 2 4.995 -2.262 -3.386 1.00 0.00 H new ATOM 0 HH TYR A 2 2.885 -2.652 -2.864 1.00 0.00 H new ATOM 46 N TYR A 3 4.872 4.712 -4.499 1.00 0.00 N ATOM 47 CA TYR A 3 4.430 6.093 -4.314 1.00 0.00 C ATOM 48 C TYR A 3 3.585 6.237 -3.069 1.00 0.00 C ATOM 49 O TYR A 3 4.046 6.711 -2.024 1.00 0.00 O ATOM 50 CB TYR A 3 3.585 6.576 -5.530 1.00 0.00 C ATOM 51 CG TYR A 3 4.340 7.208 -6.705 1.00 0.00 C ATOM 52 CD1 TYR A 3 5.637 6.801 -7.030 1.00 0.00 C ATOM 53 CD2 TYR A 3 3.723 8.210 -7.464 1.00 0.00 C ATOM 54 CE1 TYR A 3 6.306 7.386 -8.103 1.00 0.00 C ATOM 55 CE2 TYR A 3 4.394 8.793 -8.534 1.00 0.00 C ATOM 56 CZ TYR A 3 5.684 8.379 -8.856 1.00 0.00 C ATOM 57 OH TYR A 3 6.346 8.951 -9.905 1.00 0.00 O ATOM 0 H TYR A 3 4.115 4.029 -4.517 1.00 0.00 H new ATOM 0 HA TYR A 3 5.330 6.700 -4.220 1.00 0.00 H new ATOM 0 HB2 TYR A 3 3.023 5.723 -5.910 1.00 0.00 H new ATOM 0 HB3 TYR A 3 2.857 7.302 -5.168 1.00 0.00 H new ATOM 0 HD1 TYR A 3 6.122 6.031 -6.448 1.00 0.00 H new ATOM 0 HD2 TYR A 3 2.722 8.532 -7.218 1.00 0.00 H new ATOM 0 HE1 TYR A 3 7.308 7.069 -8.351 1.00 0.00 H new ATOM 0 HE2 TYR A 3 3.914 9.567 -9.115 1.00 0.00 H new ATOM 0 HH TYR A 3 5.772 9.625 -10.326 1.00 0.00 H new ATOM 67 N GLY A 4 2.329 5.841 -3.157 1.00 0.00 N ATOM 68 CA GLY A 4 1.378 6.037 -2.066 1.00 0.00 C ATOM 69 C GLY A 4 1.139 4.763 -1.293 1.00 0.00 C ATOM 70 O GLY A 4 2.027 3.923 -1.123 1.00 0.00 O ATOM 0 H GLY A 4 1.937 5.378 -3.977 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.753 6.806 -1.391 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.433 6.400 -2.469 1.00 0.00 H new ATOM 74 N ASN A 5 -0.081 4.596 -0.808 1.00 0.00 N ATOM 75 CA ASN A 5 -0.420 3.458 0.047 1.00 0.00 C ATOM 76 C ASN A 5 -0.274 2.128 -0.662 1.00 0.00 C ATOM 77 O ASN A 5 -0.204 1.068 -0.025 1.00 0.00 O ATOM 78 CB ASN A 5 -1.876 3.629 0.573 1.00 0.00 C ATOM 79 CG ASN A 5 -2.092 3.505 2.085 1.00 0.00 C ATOM 80 OD1 ASN A 5 -2.059 2.428 2.664 1.00 0.00 O ATOM 81 ND2 ASN A 5 -2.342 4.585 2.775 1.00 0.00 N ATOM 0 H ASN A 5 -0.857 5.232 -0.989 1.00 0.00 H new ATOM 0 HA ASN A 5 0.285 3.447 0.878 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -2.236 4.609 0.259 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -2.503 2.886 0.080 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -2.506 4.522 3.780 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -2.373 5.492 2.309 1.00 0.00 H new ATOM 88 N GLY A 6 -0.212 2.148 -1.979 1.00 0.00 N ATOM 89 CA GLY A 6 -0.174 0.921 -2.770 1.00 0.00 C ATOM 90 C GLY A 6 -0.246 1.224 -4.248 1.00 0.00 C ATOM 91 O GLY A 6 -0.929 0.548 -5.022 1.00 0.00 O ATOM 0 H GLY A 6 -0.186 3.004 -2.533 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.743 0.373 -2.552 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -1.006 0.276 -2.487 1.00 0.00 H new ATOM 95 N VAL A 7 0.457 2.263 -4.659 1.00 0.00 N ATOM 96 CA VAL A 7 0.488 2.683 -6.057 1.00 0.00 C ATOM 97 C VAL A 7 1.834 2.396 -6.677 1.00 0.00 C ATOM 98 O VAL A 7 2.878 2.437 -6.019 1.00 0.00 O ATOM 99 CB VAL A 7 0.137 4.221 -6.159 1.00 0.00 C ATOM 100 CG1 VAL A 7 0.377 4.829 -7.562 1.00 0.00 C ATOM 101 CG2 VAL A 7 -1.314 4.625 -5.779 1.00 0.00 C ATOM 0 H VAL A 7 1.023 2.842 -4.039 1.00 0.00 H new ATOM 0 HA VAL A 7 -0.258 2.114 -6.612 1.00 0.00 H new ATOM 0 HB VAL A 7 0.829 4.619 -5.417 1.00 0.00 H new ATOM 0 HG11 VAL A 7 0.113 5.886 -7.550 1.00 0.00 H new ATOM 0 HG12 VAL A 7 1.428 4.720 -7.831 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.240 4.309 -8.294 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -1.432 5.703 -5.889 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -2.018 4.114 -6.436 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -1.512 4.342 -4.745 1.00 0.00 H new ATOM 111 N HIS A 8 1.830 2.091 -7.961 1.00 0.00 N ATOM 112 CA HIS A 8 3.066 1.865 -8.704 1.00 0.00 C ATOM 113 C HIS A 8 3.076 2.660 -9.989 1.00 0.00 C ATOM 114 O HIS A 8 2.809 2.147 -11.079 1.00 0.00 O ATOM 115 CB HIS A 8 3.122 0.357 -9.002 1.00 0.00 C ATOM 116 CG HIS A 8 2.675 -0.470 -7.831 1.00 0.00 C ATOM 117 ND1 HIS A 8 1.358 -0.800 -7.523 1.00 0.00 N ATOM 118 CD2 HIS A 8 3.563 -1.004 -6.908 1.00 0.00 C ATOM 119 CE1 HIS A 8 1.558 -1.529 -6.409 1.00 0.00 C ATOM 120 NE2 HIS A 8 2.837 -1.698 -5.975 1.00 0.00 N ATOM 0 H HIS A 8 0.981 1.992 -8.518 1.00 0.00 H new ATOM 0 HA HIS A 8 3.933 2.188 -8.127 1.00 0.00 H new ATOM 0 HB2 HIS A 8 2.492 0.135 -9.863 1.00 0.00 H new ATOM 0 HB3 HIS A 8 4.141 0.080 -9.273 1.00 0.00 H new ATOM 0 HD2 HIS A 8 4.637 -0.892 -6.922 1.00 0.00 H new ATOM 0 HE1 HIS A 8 0.728 -1.967 -5.875 1.00 0.00 H new ATOM 0 HE2 HIS A 8 3.171 -2.212 -5.160 1.00 0.00 H new ATOM 129 N CYS A 9 3.377 3.940 -9.871 1.00 0.00 N ATOM 130 CA CYS A 9 3.415 4.844 -11.016 1.00 0.00 C ATOM 131 C CYS A 9 4.833 5.045 -11.501 1.00 0.00 C ATOM 132 O CYS A 9 5.759 5.320 -10.734 1.00 0.00 O ATOM 133 CB CYS A 9 2.733 6.167 -10.617 1.00 0.00 C ATOM 134 SG CYS A 9 1.118 6.332 -11.414 1.00 0.00 S ATOM 0 H CYS A 9 3.602 4.386 -8.982 1.00 0.00 H new ATOM 0 HA CYS A 9 2.870 4.412 -11.855 1.00 0.00 H new ATOM 0 HB2 CYS A 9 2.614 6.206 -9.534 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.368 7.007 -10.898 1.00 0.00 H new ATOM 139 N THR A 10 5.019 4.894 -12.799 1.00 0.00 N ATOM 140 CA THR A 10 6.336 4.959 -13.421 1.00 0.00 C ATOM 141 C THR A 10 6.382 6.063 -14.461 1.00 0.00 C ATOM 142 O THR A 10 6.809 7.194 -14.222 1.00 0.00 O ATOM 143 CB THR A 10 6.717 3.568 -14.040 1.00 0.00 C ATOM 144 OG1 THR A 10 5.554 2.773 -14.231 1.00 0.00 O ATOM 145 CG2 THR A 10 7.659 2.679 -13.199 1.00 0.00 C ATOM 0 H THR A 10 4.260 4.722 -13.458 1.00 0.00 H new ATOM 0 HA THR A 10 7.075 5.197 -12.656 1.00 0.00 H new ATOM 0 HB THR A 10 7.231 3.852 -14.958 1.00 0.00 H new ATOM 0 HG1 THR A 10 5.808 1.910 -14.619 1.00 0.00 H new ATOM 0 HG21 THR A 10 7.849 1.746 -13.730 1.00 0.00 H new ATOM 0 HG22 THR A 10 8.601 3.201 -13.034 1.00 0.00 H new ATOM 0 HG23 THR A 10 7.192 2.461 -12.238 1.00 0.00 H new ATOM 153 N LYS A 11 5.927 5.715 -15.653 1.00 0.00 N ATOM 154 CA LYS A 11 5.988 6.601 -16.810 1.00 0.00 C ATOM 155 C LYS A 11 5.219 6.017 -17.973 1.00 0.00 C ATOM 156 O LYS A 11 4.546 6.717 -18.733 1.00 0.00 O ATOM 157 CB LYS A 11 7.473 6.850 -17.193 1.00 0.00 C ATOM 158 CG LYS A 11 7.782 6.564 -18.684 1.00 0.00 C ATOM 159 CD LYS A 11 8.635 7.626 -19.381 1.00 0.00 C ATOM 160 CE LYS A 11 7.840 8.226 -20.549 1.00 0.00 C ATOM 161 NZ LYS A 11 7.793 7.257 -21.658 1.00 0.00 N ATOM 0 H LYS A 11 5.503 4.808 -15.849 1.00 0.00 H new ATOM 0 HA LYS A 11 5.525 7.554 -16.555 1.00 0.00 H new ATOM 0 HB2 LYS A 11 7.729 7.886 -16.969 1.00 0.00 H new ATOM 0 HB3 LYS A 11 8.111 6.222 -16.571 1.00 0.00 H new ATOM 0 HG2 LYS A 11 8.293 5.604 -18.756 1.00 0.00 H new ATOM 0 HG3 LYS A 11 6.840 6.465 -19.223 1.00 0.00 H new ATOM 0 HD2 LYS A 11 8.912 8.408 -18.674 1.00 0.00 H new ATOM 0 HD3 LYS A 11 9.562 7.183 -19.746 1.00 0.00 H new ATOM 0 HE2 LYS A 11 6.829 8.475 -20.226 1.00 0.00 H new ATOM 0 HE3 LYS A 11 8.305 9.154 -20.882 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 7.255 7.662 -22.450 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 8.761 7.041 -21.972 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 7.330 6.383 -21.336 1.00 0.00 H new ATOM 175 N SER A 12 5.310 4.706 -18.118 1.00 0.00 N ATOM 176 CA SER A 12 4.535 3.983 -19.122 1.00 0.00 C ATOM 177 C SER A 12 3.681 2.913 -18.486 1.00 0.00 C ATOM 178 O SER A 12 3.397 1.868 -19.084 1.00 0.00 O ATOM 179 CB SER A 12 5.465 3.394 -20.214 1.00 0.00 C ATOM 180 OG SER A 12 6.405 2.449 -19.692 1.00 0.00 O ATOM 0 H SER A 12 5.916 4.114 -17.551 1.00 0.00 H new ATOM 0 HA SER A 12 3.861 4.691 -19.605 1.00 0.00 H new ATOM 0 HB2 SER A 12 4.858 2.911 -20.980 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.005 4.206 -20.701 1.00 0.00 H new ATOM 0 HG SER A 12 6.965 2.108 -20.421 1.00 0.00 H new ATOM 186 N GLY A 13 3.253 3.148 -17.260 1.00 0.00 N ATOM 187 CA GLY A 13 2.514 2.151 -16.493 1.00 0.00 C ATOM 188 C GLY A 13 1.373 2.798 -15.731 1.00 0.00 C ATOM 189 O GLY A 13 0.284 3.055 -16.247 1.00 0.00 O ATOM 0 H GLY A 13 3.404 4.028 -16.766 1.00 0.00 H new ATOM 0 HA2 GLY A 13 2.122 1.386 -17.164 1.00 0.00 H new ATOM 0 HA3 GLY A 13 3.186 1.650 -15.796 1.00 0.00 H new ATOM 193 N CYS A 14 1.646 3.081 -14.468 1.00 0.00 N ATOM 194 CA CYS A 14 0.720 3.807 -13.605 1.00 0.00 C ATOM 195 C CYS A 14 -0.578 3.052 -13.417 1.00 0.00 C ATOM 196 O CYS A 14 -1.496 3.081 -14.238 1.00 0.00 O ATOM 197 CB CYS A 14 0.526 5.212 -14.222 1.00 0.00 C ATOM 198 SG CYS A 14 1.535 6.462 -13.404 1.00 0.00 S ATOM 0 H CYS A 14 2.517 2.815 -14.008 1.00 0.00 H new ATOM 0 HA CYS A 14 1.125 3.909 -12.598 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.780 5.180 -15.282 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.525 5.495 -14.154 1.00 0.00 H new ATOM 203 N SER A 15 -0.667 2.363 -12.289 1.00 0.00 N ATOM 204 CA SER A 15 -1.807 1.506 -11.978 1.00 0.00 C ATOM 205 C SER A 15 -1.806 1.123 -10.516 1.00 0.00 C ATOM 206 O SER A 15 -0.799 0.674 -9.961 1.00 0.00 O ATOM 207 CB SER A 15 -1.829 0.259 -12.896 1.00 0.00 C ATOM 208 OG SER A 15 -0.960 -0.783 -12.441 1.00 0.00 O ATOM 0 H SER A 15 0.048 2.381 -11.562 1.00 0.00 H new ATOM 0 HA SER A 15 -2.721 2.068 -12.170 1.00 0.00 H new ATOM 0 HB2 SER A 15 -2.848 -0.124 -12.955 1.00 0.00 H new ATOM 0 HB3 SER A 15 -1.539 0.552 -13.905 1.00 0.00 H new ATOM 0 HG SER A 15 -1.014 -1.545 -13.055 1.00 0.00 H new ATOM 214 N VAL A 16 -2.939 1.305 -9.864 1.00 0.00 N ATOM 215 CA VAL A 16 -3.042 1.093 -8.423 1.00 0.00 C ATOM 216 C VAL A 16 -3.512 -0.305 -8.099 1.00 0.00 C ATOM 217 O VAL A 16 -4.622 -0.717 -8.449 1.00 0.00 O ATOM 218 CB VAL A 16 -4.018 2.168 -7.795 1.00 0.00 C ATOM 219 CG1 VAL A 16 -4.480 1.829 -6.357 1.00 0.00 C ATOM 220 CG2 VAL A 16 -3.485 3.626 -7.723 1.00 0.00 C ATOM 0 H VAL A 16 -3.808 1.601 -10.308 1.00 0.00 H new ATOM 0 HA VAL A 16 -2.049 1.210 -7.989 1.00 0.00 H new ATOM 0 HB VAL A 16 -4.838 2.119 -8.512 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -5.146 2.612 -5.995 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -5.008 0.876 -6.360 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -3.611 1.760 -5.702 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -4.243 4.269 -7.274 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -2.580 3.653 -7.116 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -3.258 3.980 -8.728 1.00 0.00 H new ATOM 230 N ASN A 17 -2.663 -1.063 -7.431 1.00 0.00 N ATOM 231 CA ASN A 17 -3.035 -2.385 -6.933 1.00 0.00 C ATOM 232 C ASN A 17 -3.850 -2.257 -5.665 1.00 0.00 C ATOM 233 O ASN A 17 -3.336 -2.317 -4.545 1.00 0.00 O ATOM 234 CB ASN A 17 -1.756 -3.238 -6.691 1.00 0.00 C ATOM 235 CG ASN A 17 -1.774 -4.679 -7.212 1.00 0.00 C ATOM 236 OD1 ASN A 17 -2.700 -5.122 -7.876 1.00 0.00 O ATOM 237 ND2 ASN A 17 -0.765 -5.460 -6.935 1.00 0.00 N ATOM 0 H ASN A 17 -1.704 -0.789 -7.217 1.00 0.00 H new ATOM 0 HA ASN A 17 -3.649 -2.889 -7.679 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -0.913 -2.722 -7.150 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -1.566 -3.268 -5.618 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -0.758 -6.423 -7.271 1.00 0.00 H new ATOM 0 HD22 ASN A 17 0.016 -5.107 -6.382 1.00 0.00 H new ATOM 244 N TRP A 18 -5.143 -2.061 -5.833 1.00 0.00 N ATOM 245 CA TRP A 18 -6.057 -1.775 -4.731 1.00 0.00 C ATOM 246 C TRP A 18 -5.906 -2.740 -3.581 1.00 0.00 C ATOM 247 O TRP A 18 -6.214 -2.410 -2.423 1.00 0.00 O ATOM 248 CB TRP A 18 -7.517 -1.833 -5.276 1.00 0.00 C ATOM 249 CG TRP A 18 -7.987 -0.508 -5.892 1.00 0.00 C ATOM 250 CD1 TRP A 18 -8.406 -0.314 -7.224 1.00 0.00 C ATOM 251 CD2 TRP A 18 -7.986 0.742 -5.308 1.00 0.00 C ATOM 252 NE1 TRP A 18 -8.675 1.043 -7.489 1.00 0.00 N ATOM 253 CE2 TRP A 18 -8.404 1.678 -6.287 1.00 0.00 C ATOM 254 CE3 TRP A 18 -7.624 1.171 -4.004 1.00 0.00 C ATOM 255 CZ2 TRP A 18 -8.472 3.051 -5.965 1.00 0.00 C ATOM 256 CZ3 TRP A 18 -7.702 2.532 -3.710 1.00 0.00 C ATOM 257 CH2 TRP A 18 -8.087 3.463 -4.685 1.00 0.00 C ATOM 0 H TRP A 18 -5.599 -2.095 -6.745 1.00 0.00 H new ATOM 0 HA TRP A 18 -5.819 -0.785 -4.343 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -7.586 -2.620 -6.027 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -8.190 -2.107 -4.464 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -8.508 -1.107 -7.950 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -8.995 1.461 -8.363 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -7.297 0.461 -3.259 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -8.815 3.770 -6.694 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -7.462 2.875 -2.714 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -8.086 4.516 -4.444 1.00 0.00 H new ATOM 268 N GLY A 19 -5.432 -3.940 -3.854 1.00 0.00 N ATOM 269 CA GLY A 19 -5.353 -4.981 -2.828 1.00 0.00 C ATOM 270 C GLY A 19 -4.047 -4.905 -2.076 1.00 0.00 C ATOM 271 O GLY A 19 -3.992 -5.038 -0.848 1.00 0.00 O ATOM 0 H GLY A 19 -5.095 -4.225 -4.773 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.184 -4.873 -2.131 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.452 -5.962 -3.293 1.00 0.00 H new ATOM 275 N GLU A 20 -2.965 -4.676 -2.798 1.00 0.00 N ATOM 276 CA GLU A 20 -1.657 -4.470 -2.178 1.00 0.00 C ATOM 277 C GLU A 20 -1.570 -3.165 -1.418 1.00 0.00 C ATOM 278 O GLU A 20 -0.599 -2.920 -0.686 1.00 0.00 O ATOM 279 CB GLU A 20 -0.577 -4.531 -3.297 1.00 0.00 C ATOM 280 CG GLU A 20 0.055 -5.926 -3.615 1.00 0.00 C ATOM 281 CD GLU A 20 -0.879 -7.129 -3.766 1.00 0.00 C ATOM 282 OE1 GLU A 20 -1.846 -7.316 -3.040 1.00 0.00 O ATOM 283 OE2 GLU A 20 -0.533 -7.967 -4.782 1.00 0.00 O ATOM 0 H GLU A 20 -2.960 -4.627 -3.817 1.00 0.00 H new ATOM 0 HA GLU A 20 -1.492 -5.256 -1.441 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -1.021 -4.146 -4.215 1.00 0.00 H new ATOM 0 HB3 GLU A 20 0.230 -3.851 -3.024 1.00 0.00 H new ATOM 0 HG2 GLU A 20 0.625 -5.830 -4.539 1.00 0.00 H new ATOM 0 HG3 GLU A 20 0.768 -6.156 -2.823 1.00 0.00 H new ATOM 291 N ALA A 21 -2.565 -2.310 -1.549 1.00 0.00 N ATOM 292 CA ALA A 21 -2.628 -1.073 -0.775 1.00 0.00 C ATOM 293 C ALA A 21 -3.160 -1.332 0.614 1.00 0.00 C ATOM 294 O ALA A 21 -2.708 -0.751 1.605 1.00 0.00 O ATOM 295 CB ALA A 21 -3.488 -0.072 -1.568 1.00 0.00 C ATOM 0 H ALA A 21 -3.349 -2.445 -2.187 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.633 -0.651 -0.632 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.556 0.866 -1.017 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.030 0.111 -2.540 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.488 -0.483 -1.709 1.00 0.00 H new ATOM 301 N PHE A 22 -4.133 -2.220 0.709 1.00 0.00 N ATOM 302 CA PHE A 22 -4.669 -2.648 1.999 1.00 0.00 C ATOM 303 C PHE A 22 -3.653 -3.463 2.763 1.00 0.00 C ATOM 304 O PHE A 22 -3.562 -3.408 3.992 1.00 0.00 O ATOM 305 CB PHE A 22 -5.950 -3.512 1.791 1.00 0.00 C ATOM 306 CG PHE A 22 -6.776 -3.823 3.050 1.00 0.00 C ATOM 307 CD1 PHE A 22 -7.129 -2.810 3.944 1.00 0.00 C ATOM 308 CD2 PHE A 22 -7.231 -5.128 3.271 1.00 0.00 C ATOM 309 CE1 PHE A 22 -7.930 -3.100 5.046 1.00 0.00 C ATOM 310 CE2 PHE A 22 -8.036 -5.414 4.368 1.00 0.00 C ATOM 311 CZ PHE A 22 -8.385 -4.400 5.256 1.00 0.00 C ATOM 0 H PHE A 22 -4.574 -2.665 -0.096 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.913 -1.752 2.570 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.595 -3.000 1.077 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.655 -4.457 1.334 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -6.781 -1.801 3.781 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -6.956 -5.916 2.586 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -8.199 -2.316 5.739 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -8.390 -6.421 4.531 1.00 0.00 H new ATOM 0 HZ PHE A 22 -9.009 -4.622 6.109 1.00 0.00 H new ATOM 321 N SER A 23 -2.872 -4.241 2.035 1.00 0.00 N ATOM 322 CA SER A 23 -1.803 -5.040 2.628 1.00 0.00 C ATOM 323 C SER A 23 -0.681 -4.160 3.124 1.00 0.00 C ATOM 324 O SER A 23 -0.047 -4.428 4.150 1.00 0.00 O ATOM 325 CB SER A 23 -1.288 -6.109 1.631 1.00 0.00 C ATOM 326 OG SER A 23 -0.738 -7.259 2.282 1.00 0.00 O ATOM 0 H SER A 23 -2.956 -4.340 1.023 1.00 0.00 H new ATOM 0 HA SER A 23 -2.214 -5.566 3.490 1.00 0.00 H new ATOM 0 HB2 SER A 23 -2.109 -6.421 0.985 1.00 0.00 H new ATOM 0 HB3 SER A 23 -0.528 -5.663 0.989 1.00 0.00 H new ATOM 0 HG SER A 23 -0.431 -7.901 1.608 1.00 0.00 H new ATOM 332 N ALA A 24 -0.416 -3.087 2.402 1.00 0.00 N ATOM 333 CA ALA A 24 0.583 -2.106 2.820 1.00 0.00 C ATOM 334 C ALA A 24 0.208 -1.483 4.143 1.00 0.00 C ATOM 335 O ALA A 24 1.039 -1.290 5.036 1.00 0.00 O ATOM 336 CB ALA A 24 0.723 -1.069 1.692 1.00 0.00 C ATOM 0 H ALA A 24 -0.878 -2.867 1.519 1.00 0.00 H new ATOM 0 HA ALA A 24 1.549 -2.583 2.984 1.00 0.00 H new ATOM 0 HB1 ALA A 24 1.464 -0.321 1.975 1.00 0.00 H new ATOM 0 HB2 ALA A 24 1.042 -1.568 0.777 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.238 -0.582 1.524 1.00 0.00 H new ATOM 342 N GLY A 25 -1.063 -1.158 4.290 1.00 0.00 N ATOM 343 CA GLY A 25 -1.566 -0.542 5.514 1.00 0.00 C ATOM 344 C GLY A 25 -1.613 -1.536 6.650 1.00 0.00 C ATOM 345 O GLY A 25 -1.504 -1.174 7.829 1.00 0.00 O ATOM 0 H GLY A 25 -1.774 -1.310 3.574 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -0.928 0.298 5.789 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -2.564 -0.140 5.338 1.00 0.00 H new ATOM 349 N VAL A 26 -1.791 -2.802 6.327 1.00 0.00 N ATOM 350 CA VAL A 26 -1.723 -3.870 7.321 1.00 0.00 C ATOM 351 C VAL A 26 -0.317 -3.999 7.864 1.00 0.00 C ATOM 352 O VAL A 26 -0.059 -3.962 9.069 1.00 0.00 O ATOM 353 CB VAL A 26 -2.193 -5.233 6.675 1.00 0.00 C ATOM 354 CG1 VAL A 26 -2.131 -6.494 7.580 1.00 0.00 C ATOM 355 CG2 VAL A 26 -3.636 -5.203 6.117 1.00 0.00 C ATOM 0 H VAL A 26 -1.985 -3.124 5.379 1.00 0.00 H new ATOM 0 HA VAL A 26 -2.387 -3.624 8.150 1.00 0.00 H new ATOM 0 HB VAL A 26 -1.448 -5.321 5.885 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -2.480 -7.362 7.020 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -1.103 -6.660 7.903 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -2.767 -6.347 8.453 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -3.882 -6.176 5.691 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -4.333 -4.973 6.923 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -3.711 -4.439 5.343 1.00 0.00 H new ATOM 365 N HIS A 27 0.620 -4.173 6.944 1.00 0.00 N ATOM 366 CA HIS A 27 2.043 -4.204 7.264 1.00 0.00 C ATOM 367 C HIS A 27 2.424 -3.082 8.200 1.00 0.00 C ATOM 368 O HIS A 27 3.159 -3.278 9.177 1.00 0.00 O ATOM 369 CB HIS A 27 2.788 -4.057 5.925 1.00 0.00 C ATOM 370 CG HIS A 27 2.807 -5.335 5.139 1.00 0.00 C ATOM 371 ND1 HIS A 27 2.579 -6.610 5.652 1.00 0.00 N ATOM 372 CD2 HIS A 27 3.061 -5.374 3.775 1.00 0.00 C ATOM 373 CE1 HIS A 27 2.718 -7.338 4.527 1.00 0.00 C ATOM 374 NE2 HIS A 27 3.004 -6.682 3.370 1.00 0.00 N ATOM 0 H HIS A 27 0.417 -4.297 5.952 1.00 0.00 H new ATOM 0 HA HIS A 27 2.301 -5.133 7.771 1.00 0.00 H new ATOM 0 HB2 HIS A 27 2.313 -3.276 5.332 1.00 0.00 H new ATOM 0 HB3 HIS A 27 3.812 -3.735 6.115 1.00 0.00 H new ATOM 0 HD2 HIS A 27 3.267 -4.523 3.143 1.00 0.00 H new ATOM 0 HE1 HIS A 27 2.606 -8.412 4.543 1.00 0.00 H new ATOM 0 HE2 HIS A 27 3.142 -7.067 2.436 1.00 0.00 H new ATOM 383 N ARG A 28 1.931 -1.888 7.932 1.00 0.00 N ATOM 384 CA ARG A 28 2.223 -0.730 8.776 1.00 0.00 C ATOM 385 C ARG A 28 1.390 -0.750 10.036 1.00 0.00 C ATOM 386 O ARG A 28 1.816 -0.314 11.109 1.00 0.00 O ATOM 387 CB ARG A 28 1.979 0.567 7.957 1.00 0.00 C ATOM 388 CG ARG A 28 2.529 1.864 8.610 1.00 0.00 C ATOM 389 CD ARG A 28 2.663 3.018 7.608 1.00 0.00 C ATOM 390 NE ARG A 28 4.020 2.961 7.007 1.00 0.00 N ATOM 391 CZ ARG A 28 4.602 3.939 6.327 1.00 0.00 C ATOM 392 NH1 ARG A 28 4.059 5.097 6.095 1.00 0.00 N ATOM 393 NH2 ARG A 28 5.784 3.721 5.868 1.00 0.00 N ATOM 0 H ARG A 28 1.325 -1.688 7.137 1.00 0.00 H new ATOM 0 HA ARG A 28 3.267 -0.764 9.087 1.00 0.00 H new ATOM 0 HB2 ARG A 28 2.436 0.450 6.974 1.00 0.00 H new ATOM 0 HB3 ARG A 28 0.907 0.683 7.799 1.00 0.00 H new ATOM 0 HG2 ARG A 28 1.867 2.167 9.421 1.00 0.00 H new ATOM 0 HG3 ARG A 28 3.503 1.658 9.054 1.00 0.00 H new ATOM 0 HD2 ARG A 28 1.901 2.938 6.833 1.00 0.00 H new ATOM 0 HD3 ARG A 28 2.509 3.974 8.108 1.00 0.00 H new ATOM 0 HE ARG A 28 4.548 2.097 7.128 1.00 0.00 H new ATOM 0 HH11 ARG A 28 3.123 5.301 6.445 1.00 0.00 H new ATOM 0 HH12 ARG A 28 4.569 5.802 5.563 1.00 0.00 H new ATOM 0 HH21 ARG A 28 6.237 2.822 6.033 1.00 0.00 H new ATOM 0 HH22 ARG A 28 6.268 4.447 5.339 1.00 0.00 H new ATOM 407 N LEU A 29 0.176 -1.252 9.917 1.00 0.00 N ATOM 408 CA LEU A 29 -0.761 -1.324 11.036 1.00 0.00 C ATOM 409 C LEU A 29 -0.195 -2.158 12.160 1.00 0.00 C ATOM 410 O LEU A 29 -0.170 -1.750 13.326 1.00 0.00 O ATOM 411 CB LEU A 29 -2.135 -1.875 10.555 1.00 0.00 C ATOM 412 CG LEU A 29 -3.015 -2.711 11.521 1.00 0.00 C ATOM 413 CD1 LEU A 29 -2.942 -2.240 12.982 1.00 0.00 C ATOM 414 CD2 LEU A 29 -4.481 -2.682 11.048 1.00 0.00 C ATOM 0 H LEU A 29 -0.195 -1.624 9.043 1.00 0.00 H new ATOM 0 HA LEU A 29 -0.918 -0.317 11.424 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -2.731 -1.022 10.229 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -1.948 -2.488 9.674 1.00 0.00 H new ATOM 0 HG LEU A 29 -2.619 -3.726 11.496 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -3.582 -2.870 13.600 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -1.913 -2.310 13.336 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -3.279 -1.205 13.048 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -5.095 -3.271 11.730 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -4.839 -1.652 11.035 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -4.548 -3.102 10.045 1.00 0.00 H new ATOM 426 N ALA A 30 0.283 -3.342 11.826 1.00 0.00 N ATOM 427 CA ALA A 30 0.791 -4.278 12.827 1.00 0.00 C ATOM 428 C ALA A 30 2.293 -4.190 12.954 1.00 0.00 C ATOM 429 O ALA A 30 2.972 -5.166 13.302 1.00 0.00 O ATOM 430 CB ALA A 30 0.311 -5.686 12.429 1.00 0.00 C ATOM 0 H ALA A 30 0.333 -3.685 10.867 1.00 0.00 H new ATOM 0 HA ALA A 30 0.405 -4.030 13.816 1.00 0.00 H new ATOM 0 HB1 ALA A 30 0.673 -6.413 13.156 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -0.779 -5.706 12.407 1.00 0.00 H new ATOM 0 HB3 ALA A 30 0.699 -5.937 11.442 1.00 0.00 H new ATOM 436 N ASN A 31 2.848 -3.022 12.690 1.00 0.00 N ATOM 437 CA ASN A 31 4.277 -2.786 12.889 1.00 0.00 C ATOM 438 C ASN A 31 4.575 -2.501 14.342 1.00 0.00 C ATOM 439 O ASN A 31 5.638 -2.835 14.871 1.00 0.00 O ATOM 440 CB ASN A 31 4.742 -1.607 11.986 1.00 0.00 C ATOM 441 CG ASN A 31 6.241 -1.291 11.975 1.00 0.00 C ATOM 442 OD1 ASN A 31 6.736 -0.444 12.704 1.00 0.00 O ATOM 443 ND2 ASN A 31 7.016 -1.951 11.157 1.00 0.00 N ATOM 0 H ASN A 31 2.334 -2.215 12.336 1.00 0.00 H new ATOM 0 HA ASN A 31 4.828 -3.684 12.608 1.00 0.00 H new ATOM 0 HB2 ASN A 31 4.433 -1.821 10.963 1.00 0.00 H new ATOM 0 HB3 ASN A 31 4.208 -0.709 12.299 1.00 0.00 H new ATOM 0 HD21 ASN A 31 8.017 -1.756 11.134 1.00 0.00 H new ATOM 0 HD22 ASN A 31 6.620 -2.661 10.541 1.00 0.00 H new ATOM 450 N GLY A 32 3.622 -1.880 15.014 1.00 0.00 N ATOM 451 CA GLY A 32 3.716 -1.639 16.450 1.00 0.00 C ATOM 452 C GLY A 32 3.887 -0.170 16.749 1.00 0.00 C ATOM 453 O GLY A 32 3.285 0.382 17.677 1.00 0.00 O ATOM 0 H GLY A 32 2.765 -1.529 14.587 1.00 0.00 H new ATOM 0 HA2 GLY A 32 2.818 -2.010 16.943 1.00 0.00 H new ATOM 0 HA3 GLY A 32 4.558 -2.196 16.860 1.00 0.00 H new ATOM 457 N GLY A 33 4.706 0.498 15.958 1.00 0.00 N ATOM 458 CA GLY A 33 5.042 1.900 16.211 1.00 0.00 C ATOM 459 C GLY A 33 5.914 2.092 17.435 1.00 0.00 C ATOM 460 O GLY A 33 5.950 3.160 18.052 1.00 0.00 O ATOM 0 H GLY A 33 5.154 0.099 15.133 1.00 0.00 H new ATOM 0 HA2 GLY A 33 5.555 2.307 15.340 1.00 0.00 H new ATOM 0 HA3 GLY A 33 4.122 2.471 16.335 1.00 0.00 H new ATOM 464 N ASN A 34 6.616 1.037 17.803 1.00 0.00 N ATOM 465 CA ASN A 34 7.455 1.021 18.998 1.00 0.00 C ATOM 466 C ASN A 34 8.357 2.230 19.058 1.00 0.00 C ATOM 467 O ASN A 34 8.769 2.679 20.136 1.00 0.00 O ATOM 468 CB ASN A 34 8.296 -0.290 19.020 1.00 0.00 C ATOM 469 CG ASN A 34 9.294 -0.454 20.171 1.00 0.00 C ATOM 470 OD1 ASN A 34 8.988 -0.980 21.231 1.00 0.00 O ATOM 471 ND2 ASN A 34 10.513 -0.015 20.012 1.00 0.00 N ATOM 0 H ASN A 34 6.624 0.160 17.282 1.00 0.00 H new ATOM 0 HA ASN A 34 6.809 1.055 19.875 1.00 0.00 H new ATOM 0 HB2 ASN A 34 7.607 -1.134 19.045 1.00 0.00 H new ATOM 0 HB3 ASN A 34 8.847 -0.356 18.082 1.00 0.00 H new ATOM 0 HD21 ASN A 34 11.193 -0.114 20.766 1.00 0.00 H new ATOM 0 HD22 ASN A 34 10.786 0.427 19.134 1.00 0.00 H new ATOM 478 N GLY A 35 8.692 2.781 17.906 1.00 0.00 N ATOM 479 CA GLY A 35 9.466 4.018 17.842 1.00 0.00 C ATOM 480 C GLY A 35 10.047 4.239 16.466 1.00 0.00 C ATOM 481 O GLY A 35 10.217 3.314 15.668 1.00 0.00 O ATOM 0 H GLY A 35 8.442 2.394 16.996 1.00 0.00 H new ATOM 0 HA2 GLY A 35 8.828 4.861 18.108 1.00 0.00 H new ATOM 0 HA3 GLY A 35 10.271 3.983 18.576 1.00 0.00 H new ATOM 485 N PHE A 36 10.370 5.486 16.173 1.00 0.00 N ATOM 486 CA PHE A 36 10.923 5.871 14.877 1.00 0.00 C ATOM 487 C PHE A 36 12.432 5.917 14.926 1.00 0.00 C ATOM 488 O PHE A 36 13.047 6.972 15.103 1.00 0.00 O ATOM 489 CB PHE A 36 10.388 7.276 14.466 1.00 0.00 C ATOM 490 CG PHE A 36 10.668 7.742 13.029 1.00 0.00 C ATOM 491 CD1 PHE A 36 11.597 7.079 12.223 1.00 0.00 C ATOM 492 CD2 PHE A 36 9.981 8.851 12.518 1.00 0.00 C ATOM 493 CE1 PHE A 36 11.847 7.529 10.929 1.00 0.00 C ATOM 494 CE2 PHE A 36 10.237 9.303 11.229 1.00 0.00 C ATOM 495 CZ PHE A 36 11.171 8.643 10.434 1.00 0.00 C ATOM 0 H PHE A 36 10.258 6.264 16.823 1.00 0.00 H new ATOM 0 HA PHE A 36 10.614 5.125 14.145 1.00 0.00 H new ATOM 0 HB2 PHE A 36 9.309 7.285 14.620 1.00 0.00 H new ATOM 0 HB3 PHE A 36 10.813 8.012 15.149 1.00 0.00 H new ATOM 0 HD1 PHE A 36 12.122 6.216 12.604 1.00 0.00 H new ATOM 0 HD2 PHE A 36 9.249 9.357 13.129 1.00 0.00 H new ATOM 0 HE1 PHE A 36 12.565 7.014 10.308 1.00 0.00 H new ATOM 0 HE2 PHE A 36 9.712 10.165 10.844 1.00 0.00 H new ATOM 0 HZ PHE A 36 11.372 8.995 9.433 1.00 0.00 H new ATOM 505 N TRP A 37 13.053 4.764 14.768 1.00 0.00 N ATOM 506 CA TRP A 37 14.503 4.636 14.887 1.00 0.00 C ATOM 507 C TRP A 37 14.999 5.268 16.167 1.00 0.00 C ATOM 508 O TRP A 37 15.708 6.452 16.179 1.00 0.00 O ATOM 509 CB TRP A 37 15.175 5.317 13.663 1.00 0.00 C ATOM 510 CG TRP A 37 16.427 4.606 13.141 1.00 0.00 C ATOM 511 CD1 TRP A 37 16.445 3.569 12.185 1.00 0.00 C ATOM 512 CD2 TRP A 37 17.739 4.788 13.525 1.00 0.00 C ATOM 513 NE1 TRP A 37 17.751 3.095 11.958 1.00 0.00 N ATOM 514 CE2 TRP A 37 18.536 3.866 12.801 1.00 0.00 C ATOM 515 CE3 TRP A 37 18.335 5.697 14.437 1.00 0.00 C ATOM 516 CZ2 TRP A 37 19.933 3.833 13.000 1.00 0.00 C ATOM 517 CZ3 TRP A 37 19.715 5.637 14.625 1.00 0.00 C ATOM 518 CH2 TRP A 37 20.503 4.713 13.924 1.00 0.00 C ATOM 519 OXT TRP A 37 14.732 4.660 17.204 1.00 0.00 O ATOM 0 H TRP A 37 12.574 3.889 14.554 1.00 0.00 H new ATOM 0 HA TRP A 37 14.763 3.578 14.912 1.00 0.00 H new ATOM 0 HB2 TRP A 37 14.446 5.380 12.855 1.00 0.00 H new ATOM 0 HB3 TRP A 37 15.441 6.339 13.934 1.00 0.00 H new ATOM 0 HD1 TRP A 37 15.566 3.186 11.689 1.00 0.00 H new ATOM 0 HE1 TRP A 37 18.050 2.356 11.321 1.00 0.00 H new ATOM 0 HE3 TRP A 37 17.734 6.418 14.972 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 20.551 3.140 12.448 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 20.185 6.314 15.323 1.00 0.00 H new ATOM 0 HH2 TRP A 37 21.568 4.681 14.101 1.00 0.00 H new TER 531 TRP A 37