USER MOD reduce.3.24.130724 H: found=0, std=0, add=317, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 314 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 NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 200 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 200 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 43:sc= 0.0886 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 165:sc= -0.0356 (180deg=-0.263) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -1.69 K(o=-1.7,f=-6.8!) USER MOD Single : A 32 HIS : no HD1:sc= -1.25 K(o=-1.3,f=-1.8) USER MOD Single : A 33 LYS NZ :NH3+ 157:sc= -0.0692 (180deg=-0.438) USER MOD Single : A 36 THR OG1 : rot -65:sc= 0.771 USER MOD Single : A 39 LYS NZ :NH3+ -154:sc= -0.757 (180deg=-1.95!) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -10.076 -1.072 12.892 1.00 0.00 N ATOM 2 CA GLY A 1 -10.273 0.283 13.373 1.00 0.00 C ATOM 3 C GLY A 1 -9.572 1.313 12.509 1.00 0.00 C ATOM 4 O GLY A 1 -8.384 1.577 12.689 1.00 0.00 O ATOM 0 H1 GLY A 1 -10.575 -1.738 13.516 1.00 0.00 H new ATOM 0 H2 GLY A 1 -10.452 -1.155 11.926 1.00 0.00 H new ATOM 0 H3 GLY A 1 -9.060 -1.295 12.889 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.340 0.503 13.402 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -9.904 0.359 14.396 1.00 0.00 H new ATOM 8 N SER A 2 -10.310 1.894 11.569 1.00 0.00 N ATOM 9 CA SER A 2 -9.750 2.897 10.670 1.00 0.00 C ATOM 10 C SER A 2 -9.949 4.301 11.232 1.00 0.00 C ATOM 11 O SER A 2 -10.294 5.231 10.502 1.00 0.00 O ATOM 12 CB SER A 2 -10.397 2.792 9.288 1.00 0.00 C ATOM 13 OG SER A 2 -9.749 1.813 8.494 1.00 0.00 O ATOM 0 H SER A 2 -11.296 1.688 11.410 1.00 0.00 H new ATOM 0 HA SER A 2 -8.680 2.710 10.577 1.00 0.00 H new ATOM 0 HB2 SER A 2 -11.452 2.538 9.395 1.00 0.00 H new ATOM 0 HB3 SER A 2 -10.351 3.759 8.787 1.00 0.00 H new ATOM 0 HG SER A 2 -10.182 1.764 7.616 1.00 0.00 H new ATOM 19 N SER A 3 -9.728 4.448 12.534 1.00 0.00 N ATOM 20 CA SER A 3 -9.887 5.737 13.196 1.00 0.00 C ATOM 21 C SER A 3 -8.529 6.362 13.500 1.00 0.00 C ATOM 22 O SER A 3 -7.875 6.008 14.481 1.00 0.00 O ATOM 23 CB SER A 3 -10.688 5.575 14.490 1.00 0.00 C ATOM 24 OG SER A 3 -11.364 6.775 14.825 1.00 0.00 O ATOM 0 H SER A 3 -9.438 3.690 13.152 1.00 0.00 H new ATOM 0 HA SER A 3 -10.430 6.399 12.522 1.00 0.00 H new ATOM 0 HB2 SER A 3 -11.410 4.767 14.375 1.00 0.00 H new ATOM 0 HB3 SER A 3 -10.019 5.292 15.303 1.00 0.00 H new ATOM 0 HG SER A 3 -11.870 6.645 15.654 1.00 0.00 H new ATOM 30 N GLY A 4 -8.110 7.296 12.651 1.00 0.00 N ATOM 31 CA GLY A 4 -6.833 7.956 12.845 1.00 0.00 C ATOM 32 C GLY A 4 -6.980 9.446 13.084 1.00 0.00 C ATOM 33 O GLY A 4 -7.079 9.891 14.227 1.00 0.00 O ATOM 0 H GLY A 4 -8.633 7.607 11.832 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -6.319 7.504 13.694 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -6.206 7.792 11.969 1.00 0.00 H new ATOM 37 N SER A 5 -6.993 10.218 12.003 1.00 0.00 N ATOM 38 CA SER A 5 -7.123 11.667 12.100 1.00 0.00 C ATOM 39 C SER A 5 -7.711 12.247 10.817 1.00 0.00 C ATOM 40 O SER A 5 -7.139 12.100 9.737 1.00 0.00 O ATOM 41 CB SER A 5 -5.762 12.305 12.384 1.00 0.00 C ATOM 42 OG SER A 5 -5.912 13.595 12.952 1.00 0.00 O ATOM 0 H SER A 5 -6.915 9.864 11.049 1.00 0.00 H new ATOM 0 HA SER A 5 -7.801 11.891 12.924 1.00 0.00 H new ATOM 0 HB2 SER A 5 -5.193 11.669 13.063 1.00 0.00 H new ATOM 0 HB3 SER A 5 -5.190 12.376 11.459 1.00 0.00 H new ATOM 0 HG SER A 5 -5.028 13.981 13.126 1.00 0.00 H new ATOM 48 N SER A 6 -8.858 12.907 10.945 1.00 0.00 N ATOM 49 CA SER A 6 -9.527 13.506 9.796 1.00 0.00 C ATOM 50 C SER A 6 -8.596 14.471 9.067 1.00 0.00 C ATOM 51 O SER A 6 -8.296 15.555 9.564 1.00 0.00 O ATOM 52 CB SER A 6 -10.793 14.240 10.242 1.00 0.00 C ATOM 53 OG SER A 6 -11.863 13.333 10.446 1.00 0.00 O ATOM 0 H SER A 6 -9.343 13.040 11.832 1.00 0.00 H new ATOM 0 HA SER A 6 -9.802 12.706 9.109 1.00 0.00 H new ATOM 0 HB2 SER A 6 -10.595 14.787 11.164 1.00 0.00 H new ATOM 0 HB3 SER A 6 -11.075 14.976 9.489 1.00 0.00 H new ATOM 0 HG SER A 6 -12.660 13.826 10.732 1.00 0.00 H new ATOM 59 N GLY A 7 -8.143 14.066 7.885 1.00 0.00 N ATOM 60 CA GLY A 7 -7.250 14.905 7.106 1.00 0.00 C ATOM 61 C GLY A 7 -5.870 14.298 6.953 1.00 0.00 C ATOM 62 O GLY A 7 -4.891 14.815 7.492 1.00 0.00 O ATOM 0 H GLY A 7 -8.378 13.173 7.453 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.682 15.071 6.119 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.163 15.880 7.585 1.00 0.00 H new ATOM 66 N THR A 8 -5.790 13.194 6.215 1.00 0.00 N ATOM 67 CA THR A 8 -4.520 12.513 5.995 1.00 0.00 C ATOM 68 C THR A 8 -4.370 12.088 4.538 1.00 0.00 C ATOM 69 O THR A 8 -5.152 11.284 4.033 1.00 0.00 O ATOM 70 CB THR A 8 -4.384 11.272 6.897 1.00 0.00 C ATOM 71 OG1 THR A 8 -5.601 10.519 6.881 1.00 0.00 O ATOM 72 CG2 THR A 8 -4.049 11.675 8.325 1.00 0.00 C ATOM 0 H THR A 8 -6.589 12.753 5.760 1.00 0.00 H new ATOM 0 HA THR A 8 -3.732 13.223 6.247 1.00 0.00 H new ATOM 0 HB THR A 8 -3.572 10.656 6.510 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.941 10.466 5.963 1.00 0.00 H new ATOM 0 HG21 THR A 8 -3.958 10.782 8.943 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.106 12.222 8.337 1.00 0.00 H new ATOM 0 HG23 THR A 8 -4.842 12.310 8.719 1.00 0.00 H new ATOM 80 N GLY A 9 -3.359 12.634 3.868 1.00 0.00 N ATOM 81 CA GLY A 9 -3.125 12.298 2.476 1.00 0.00 C ATOM 82 C GLY A 9 -2.722 13.502 1.649 1.00 0.00 C ATOM 83 O GLY A 9 -3.261 13.728 0.566 1.00 0.00 O ATOM 0 H GLY A 9 -2.699 13.303 4.265 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.343 11.541 2.415 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.029 11.858 2.055 1.00 0.00 H new ATOM 87 N GLU A 10 -1.771 14.278 2.161 1.00 0.00 N ATOM 88 CA GLU A 10 -1.298 15.467 1.462 1.00 0.00 C ATOM 89 C GLU A 10 0.064 15.216 0.821 1.00 0.00 C ATOM 90 O GLU A 10 1.021 15.953 1.060 1.00 0.00 O ATOM 91 CB GLU A 10 -1.210 16.651 2.427 1.00 0.00 C ATOM 92 CG GLU A 10 -2.564 17.195 2.849 1.00 0.00 C ATOM 93 CD GLU A 10 -3.234 18.007 1.757 1.00 0.00 C ATOM 94 OE1 GLU A 10 -3.041 17.674 0.569 1.00 0.00 O ATOM 95 OE2 GLU A 10 -3.948 18.975 2.091 1.00 0.00 O ATOM 0 H GLU A 10 -1.314 14.105 3.056 1.00 0.00 H new ATOM 0 HA GLU A 10 -2.013 15.702 0.674 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -0.658 16.344 3.316 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -0.637 17.450 1.957 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -3.213 16.365 3.130 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -2.441 17.817 3.735 1.00 0.00 H new ATOM 102 N LYS A 11 0.143 14.171 0.006 1.00 0.00 N ATOM 103 CA LYS A 11 1.387 13.821 -0.671 1.00 0.00 C ATOM 104 C LYS A 11 1.119 13.382 -2.108 1.00 0.00 C ATOM 105 O LYS A 11 0.253 12.549 -2.377 1.00 0.00 O ATOM 106 CB LYS A 11 2.108 12.705 0.088 1.00 0.00 C ATOM 107 CG LYS A 11 2.718 13.160 1.403 1.00 0.00 C ATOM 108 CD LYS A 11 1.734 13.018 2.552 1.00 0.00 C ATOM 109 CE LYS A 11 2.162 13.843 3.756 1.00 0.00 C ATOM 110 NZ LYS A 11 1.311 13.568 4.947 1.00 0.00 N ATOM 0 H LYS A 11 -0.639 13.551 -0.203 1.00 0.00 H new ATOM 0 HA LYS A 11 2.022 14.707 -0.692 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.404 11.897 0.284 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.895 12.296 -0.546 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.612 12.572 1.613 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.033 14.200 1.319 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.743 13.335 2.226 1.00 0.00 H new ATOM 0 HD3 LYS A 11 1.655 11.969 2.838 1.00 0.00 H new ATOM 0 HE2 LYS A 11 3.203 13.624 3.995 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.108 14.903 3.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 1.634 14.149 5.746 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.321 13.801 4.728 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.382 12.562 5.200 1.00 0.00 H new ATOM 124 N PRO A 12 1.880 13.953 -3.053 1.00 0.00 N ATOM 125 CA PRO A 12 1.745 13.634 -4.478 1.00 0.00 C ATOM 126 C PRO A 12 2.225 12.224 -4.804 1.00 0.00 C ATOM 127 O PRO A 12 1.651 11.544 -5.655 1.00 0.00 O ATOM 128 CB PRO A 12 2.637 14.674 -5.160 1.00 0.00 C ATOM 129 CG PRO A 12 3.642 15.048 -4.126 1.00 0.00 C ATOM 130 CD PRO A 12 2.932 14.953 -2.804 1.00 0.00 C ATOM 0 HA PRO A 12 0.706 13.663 -4.806 1.00 0.00 H new ATOM 0 HB2 PRO A 12 3.117 14.263 -6.048 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.060 15.540 -5.482 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.501 14.378 -4.156 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.019 16.057 -4.295 1.00 0.00 H new ATOM 0 HD2 PRO A 12 3.606 14.637 -2.008 1.00 0.00 H new ATOM 0 HD3 PRO A 12 2.511 15.913 -2.504 1.00 0.00 H new ATOM 138 N PHE A 13 3.280 11.791 -4.122 1.00 0.00 N ATOM 139 CA PHE A 13 3.837 10.461 -4.341 1.00 0.00 C ATOM 140 C PHE A 13 3.258 9.458 -3.347 1.00 0.00 C ATOM 141 O PHE A 13 2.956 9.802 -2.204 1.00 0.00 O ATOM 142 CB PHE A 13 5.362 10.497 -4.215 1.00 0.00 C ATOM 143 CG PHE A 13 6.045 11.136 -5.391 1.00 0.00 C ATOM 144 CD1 PHE A 13 6.288 10.410 -6.546 1.00 0.00 C ATOM 145 CD2 PHE A 13 6.443 12.462 -5.341 1.00 0.00 C ATOM 146 CE1 PHE A 13 6.917 10.995 -7.628 1.00 0.00 C ATOM 147 CE2 PHE A 13 7.072 13.053 -6.421 1.00 0.00 C ATOM 148 CZ PHE A 13 7.309 12.318 -7.566 1.00 0.00 C ATOM 0 H PHE A 13 3.766 12.341 -3.414 1.00 0.00 H new ATOM 0 HA PHE A 13 3.569 10.144 -5.349 1.00 0.00 H new ATOM 0 HB2 PHE A 13 5.631 11.040 -3.309 1.00 0.00 H new ATOM 0 HB3 PHE A 13 5.733 9.479 -4.098 1.00 0.00 H new ATOM 0 HD1 PHE A 13 5.982 9.376 -6.601 1.00 0.00 H new ATOM 0 HD2 PHE A 13 6.260 13.041 -4.448 1.00 0.00 H new ATOM 0 HE1 PHE A 13 7.102 10.418 -8.522 1.00 0.00 H new ATOM 0 HE2 PHE A 13 7.377 14.088 -6.369 1.00 0.00 H new ATOM 0 HZ PHE A 13 7.800 12.777 -8.411 1.00 0.00 H new ATOM 158 N LYS A 14 3.104 8.216 -3.792 1.00 0.00 N ATOM 159 CA LYS A 14 2.561 7.161 -2.944 1.00 0.00 C ATOM 160 C LYS A 14 3.007 5.786 -3.432 1.00 0.00 C ATOM 161 O LYS A 14 3.088 5.541 -4.636 1.00 0.00 O ATOM 162 CB LYS A 14 1.033 7.234 -2.919 1.00 0.00 C ATOM 163 CG LYS A 14 0.495 8.537 -2.353 1.00 0.00 C ATOM 164 CD LYS A 14 -0.943 8.390 -1.885 1.00 0.00 C ATOM 165 CE LYS A 14 -1.892 8.186 -3.055 1.00 0.00 C ATOM 166 NZ LYS A 14 -2.270 9.476 -3.695 1.00 0.00 N ATOM 0 H LYS A 14 3.348 7.915 -4.736 1.00 0.00 H new ATOM 0 HA LYS A 14 2.942 7.310 -1.934 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.655 7.105 -3.933 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.648 6.404 -2.327 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.119 8.858 -1.519 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.553 9.316 -3.113 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.020 7.544 -1.201 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.238 9.279 -1.327 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.422 7.538 -3.795 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.791 7.676 -2.709 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.918 9.293 -4.488 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.741 10.085 -2.996 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.415 9.952 -4.049 1.00 0.00 H new ATOM 180 N CYS A 15 3.294 4.893 -2.491 1.00 0.00 N ATOM 181 CA CYS A 15 3.731 3.543 -2.825 1.00 0.00 C ATOM 182 C CYS A 15 2.627 2.778 -3.551 1.00 0.00 C ATOM 183 O CYS A 15 1.494 2.702 -3.076 1.00 0.00 O ATOM 184 CB CYS A 15 4.141 2.789 -1.559 1.00 0.00 C ATOM 185 SG CYS A 15 4.988 1.208 -1.876 1.00 0.00 S ATOM 0 H CYS A 15 3.232 5.080 -1.490 1.00 0.00 H new ATOM 0 HA CYS A 15 4.592 3.621 -3.488 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.796 3.427 -0.965 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.252 2.598 -0.959 1.00 0.00 H new ATOM 190 N VAL A 16 2.967 2.213 -4.705 1.00 0.00 N ATOM 191 CA VAL A 16 2.007 1.453 -5.496 1.00 0.00 C ATOM 192 C VAL A 16 1.818 0.050 -4.931 1.00 0.00 C ATOM 193 O VAL A 16 1.223 -0.814 -5.575 1.00 0.00 O ATOM 194 CB VAL A 16 2.451 1.346 -6.967 1.00 0.00 C ATOM 195 CG1 VAL A 16 3.559 0.315 -7.117 1.00 0.00 C ATOM 196 CG2 VAL A 16 1.266 1.001 -7.857 1.00 0.00 C ATOM 0 H VAL A 16 3.900 2.267 -5.113 1.00 0.00 H new ATOM 0 HA VAL A 16 1.061 1.992 -5.448 1.00 0.00 H new ATOM 0 HB VAL A 16 2.843 2.313 -7.281 1.00 0.00 H new ATOM 0 HG11 VAL A 16 3.860 0.253 -8.163 1.00 0.00 H new ATOM 0 HG12 VAL A 16 4.415 0.610 -6.510 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.198 -0.658 -6.785 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.598 0.929 -8.893 1.00 0.00 H new ATOM 0 HG22 VAL A 16 0.842 0.047 -7.545 1.00 0.00 H new ATOM 0 HG23 VAL A 16 0.508 1.780 -7.772 1.00 0.00 H new ATOM 206 N GLU A 17 2.327 -0.170 -3.723 1.00 0.00 N ATOM 207 CA GLU A 17 2.214 -1.469 -3.071 1.00 0.00 C ATOM 208 C GLU A 17 1.372 -1.370 -1.802 1.00 0.00 C ATOM 209 O GLU A 17 0.658 -2.307 -1.443 1.00 0.00 O ATOM 210 CB GLU A 17 3.602 -2.017 -2.733 1.00 0.00 C ATOM 211 CG GLU A 17 4.525 -2.122 -3.935 1.00 0.00 C ATOM 212 CD GLU A 17 5.909 -2.621 -3.567 1.00 0.00 C ATOM 213 OE1 GLU A 17 6.748 -1.791 -3.158 1.00 0.00 O ATOM 214 OE2 GLU A 17 6.153 -3.839 -3.688 1.00 0.00 O ATOM 0 H GLU A 17 2.822 0.535 -3.176 1.00 0.00 H new ATOM 0 HA GLU A 17 1.720 -2.152 -3.762 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.065 -1.373 -1.985 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.494 -3.003 -2.282 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.084 -2.796 -4.669 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.610 -1.144 -4.410 1.00 0.00 H new ATOM 221 N CYS A 18 1.459 -0.228 -1.128 1.00 0.00 N ATOM 222 CA CYS A 18 0.707 -0.005 0.100 1.00 0.00 C ATOM 223 C CYS A 18 -0.082 1.299 0.026 1.00 0.00 C ATOM 224 O CYS A 18 -1.147 1.427 0.628 1.00 0.00 O ATOM 225 CB CYS A 18 1.652 0.026 1.303 1.00 0.00 C ATOM 226 SG CYS A 18 2.815 1.428 1.299 1.00 0.00 S ATOM 0 H CYS A 18 2.044 0.558 -1.412 1.00 0.00 H new ATOM 0 HA CYS A 18 0.003 -0.829 0.220 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.059 0.063 2.217 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.220 -0.904 1.329 1.00 0.00 H new ATOM 231 N GLY A 19 0.449 2.264 -0.719 1.00 0.00 N ATOM 232 CA GLY A 19 -0.218 3.545 -0.859 1.00 0.00 C ATOM 233 C GLY A 19 0.361 4.604 0.059 1.00 0.00 C ATOM 234 O GLY A 19 -0.329 5.548 0.444 1.00 0.00 O ATOM 0 H GLY A 19 1.329 2.181 -1.228 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.138 3.882 -1.893 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.280 3.424 -0.644 1.00 0.00 H new ATOM 238 N LYS A 20 1.632 4.447 0.413 1.00 0.00 N ATOM 239 CA LYS A 20 2.304 5.396 1.292 1.00 0.00 C ATOM 240 C LYS A 20 2.140 6.823 0.779 1.00 0.00 C ATOM 241 O LYS A 20 1.423 7.066 -0.191 1.00 0.00 O ATOM 242 CB LYS A 20 3.791 5.052 1.406 1.00 0.00 C ATOM 243 CG LYS A 20 4.124 4.182 2.606 1.00 0.00 C ATOM 244 CD LYS A 20 4.555 5.019 3.799 1.00 0.00 C ATOM 245 CE LYS A 20 3.382 5.779 4.400 1.00 0.00 C ATOM 246 NZ LYS A 20 2.390 4.862 5.026 1.00 0.00 N ATOM 0 H LYS A 20 2.218 3.671 0.104 1.00 0.00 H new ATOM 0 HA LYS A 20 1.844 5.328 2.278 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.107 4.540 0.497 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.365 5.976 1.467 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.254 3.584 2.876 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.920 3.486 2.342 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.998 4.373 4.557 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.327 5.724 3.490 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.749 6.482 5.148 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.893 6.367 3.623 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.749 5.408 5.636 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.839 4.387 4.283 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.888 4.150 5.597 1.00 0.00 H new ATOM 260 N GLY A 21 2.811 7.765 1.436 1.00 0.00 N ATOM 261 CA GLY A 21 2.727 9.156 1.031 1.00 0.00 C ATOM 262 C GLY A 21 4.062 9.868 1.122 1.00 0.00 C ATOM 263 O GLY A 21 4.597 10.062 2.214 1.00 0.00 O ATOM 0 H GLY A 21 3.411 7.589 2.242 1.00 0.00 H new ATOM 0 HA2 GLY A 21 2.358 9.211 0.007 1.00 0.00 H new ATOM 0 HA3 GLY A 21 2.000 9.671 1.660 1.00 0.00 H new ATOM 267 N PHE A 22 4.603 10.258 -0.027 1.00 0.00 N ATOM 268 CA PHE A 22 5.885 10.951 -0.073 1.00 0.00 C ATOM 269 C PHE A 22 5.787 12.222 -0.912 1.00 0.00 C ATOM 270 O PHE A 22 4.807 12.434 -1.625 1.00 0.00 O ATOM 271 CB PHE A 22 6.966 10.031 -0.645 1.00 0.00 C ATOM 272 CG PHE A 22 7.038 8.695 0.037 1.00 0.00 C ATOM 273 CD1 PHE A 22 6.236 7.645 -0.381 1.00 0.00 C ATOM 274 CD2 PHE A 22 7.907 8.488 1.096 1.00 0.00 C ATOM 275 CE1 PHE A 22 6.300 6.414 0.244 1.00 0.00 C ATOM 276 CE2 PHE A 22 7.976 7.260 1.725 1.00 0.00 C ATOM 277 CZ PHE A 22 7.170 6.221 1.299 1.00 0.00 C ATOM 0 H PHE A 22 4.173 10.106 -0.939 1.00 0.00 H new ATOM 0 HA PHE A 22 6.156 11.229 0.946 1.00 0.00 H new ATOM 0 HB2 PHE A 22 6.777 9.878 -1.707 1.00 0.00 H new ATOM 0 HB3 PHE A 22 7.934 10.525 -0.562 1.00 0.00 H new ATOM 0 HD1 PHE A 22 5.553 7.790 -1.205 1.00 0.00 H new ATOM 0 HD2 PHE A 22 8.538 9.297 1.434 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.670 5.604 -0.092 1.00 0.00 H new ATOM 0 HE2 PHE A 22 8.659 7.112 2.549 1.00 0.00 H new ATOM 0 HZ PHE A 22 7.221 5.260 1.790 1.00 0.00 H new ATOM 287 N SER A 23 6.811 13.065 -0.819 1.00 0.00 N ATOM 288 CA SER A 23 6.839 14.317 -1.565 1.00 0.00 C ATOM 289 C SER A 23 7.992 14.328 -2.565 1.00 0.00 C ATOM 290 O SER A 23 8.009 15.129 -3.500 1.00 0.00 O ATOM 291 CB SER A 23 6.969 15.503 -0.608 1.00 0.00 C ATOM 292 OG SER A 23 7.175 16.712 -1.318 1.00 0.00 O ATOM 0 H SER A 23 7.631 12.903 -0.235 1.00 0.00 H new ATOM 0 HA SER A 23 5.902 14.404 -2.115 1.00 0.00 H new ATOM 0 HB2 SER A 23 6.068 15.584 0.000 1.00 0.00 H new ATOM 0 HB3 SER A 23 7.801 15.333 0.076 1.00 0.00 H new ATOM 0 HG SER A 23 7.253 17.455 -0.683 1.00 0.00 H new ATOM 298 N ARG A 24 8.953 13.434 -2.360 1.00 0.00 N ATOM 299 CA ARG A 24 10.110 13.340 -3.242 1.00 0.00 C ATOM 300 C ARG A 24 10.246 11.932 -3.813 1.00 0.00 C ATOM 301 O ARG A 24 10.038 10.943 -3.110 1.00 0.00 O ATOM 302 CB ARG A 24 11.385 13.721 -2.487 1.00 0.00 C ATOM 303 CG ARG A 24 12.661 13.281 -3.186 1.00 0.00 C ATOM 304 CD ARG A 24 12.950 14.138 -4.408 1.00 0.00 C ATOM 305 NE ARG A 24 13.236 15.524 -4.050 1.00 0.00 N ATOM 306 CZ ARG A 24 13.875 16.373 -4.847 1.00 0.00 C ATOM 307 NH1 ARG A 24 14.292 15.978 -6.042 1.00 0.00 N ATOM 308 NH2 ARG A 24 14.097 17.619 -4.450 1.00 0.00 N ATOM 0 H ARG A 24 8.954 12.764 -1.591 1.00 0.00 H new ATOM 0 HA ARG A 24 9.963 14.035 -4.068 1.00 0.00 H new ATOM 0 HB2 ARG A 24 11.408 14.802 -2.353 1.00 0.00 H new ATOM 0 HB3 ARG A 24 11.354 13.277 -1.492 1.00 0.00 H new ATOM 0 HG2 ARG A 24 13.498 13.343 -2.491 1.00 0.00 H new ATOM 0 HG3 ARG A 24 12.572 12.237 -3.485 1.00 0.00 H new ATOM 0 HD2 ARG A 24 13.799 13.721 -4.950 1.00 0.00 H new ATOM 0 HD3 ARG A 24 12.094 14.107 -5.083 1.00 0.00 H new ATOM 0 HE ARG A 24 12.928 15.859 -3.137 1.00 0.00 H new ATOM 0 HH11 ARG A 24 14.122 15.021 -6.351 1.00 0.00 H new ATOM 0 HH12 ARG A 24 14.783 16.631 -6.653 1.00 0.00 H new ATOM 0 HH21 ARG A 24 13.777 17.926 -3.532 1.00 0.00 H new ATOM 0 HH22 ARG A 24 14.588 18.270 -5.063 1.00 0.00 H new ATOM 322 N ARG A 25 10.595 11.849 -5.093 1.00 0.00 N ATOM 323 CA ARG A 25 10.756 10.562 -5.759 1.00 0.00 C ATOM 324 C ARG A 25 11.611 9.618 -4.919 1.00 0.00 C ATOM 325 O ARG A 25 11.202 8.497 -4.617 1.00 0.00 O ATOM 326 CB ARG A 25 11.393 10.754 -7.137 1.00 0.00 C ATOM 327 CG ARG A 25 10.381 10.964 -8.252 1.00 0.00 C ATOM 328 CD ARG A 25 9.693 9.663 -8.632 1.00 0.00 C ATOM 329 NE ARG A 25 10.605 8.734 -9.294 1.00 0.00 N ATOM 330 CZ ARG A 25 10.428 7.417 -9.312 1.00 0.00 C ATOM 331 NH1 ARG A 25 9.379 6.878 -8.708 1.00 0.00 N ATOM 332 NH2 ARG A 25 11.302 6.638 -9.935 1.00 0.00 N ATOM 0 H ARG A 25 10.772 12.658 -5.689 1.00 0.00 H new ATOM 0 HA ARG A 25 9.768 10.118 -5.881 1.00 0.00 H new ATOM 0 HB2 ARG A 25 12.065 11.612 -7.101 1.00 0.00 H new ATOM 0 HB3 ARG A 25 12.003 9.881 -7.371 1.00 0.00 H new ATOM 0 HG2 ARG A 25 9.635 11.692 -7.935 1.00 0.00 H new ATOM 0 HG3 ARG A 25 10.882 11.381 -9.126 1.00 0.00 H new ATOM 0 HD2 ARG A 25 9.285 9.194 -7.737 1.00 0.00 H new ATOM 0 HD3 ARG A 25 8.852 9.877 -9.291 1.00 0.00 H new ATOM 0 HE ARG A 25 11.423 9.117 -9.769 1.00 0.00 H new ATOM 0 HH11 ARG A 25 8.705 7.474 -8.228 1.00 0.00 H new ATOM 0 HH12 ARG A 25 9.246 5.867 -8.723 1.00 0.00 H new ATOM 0 HH21 ARG A 25 12.111 7.050 -10.401 1.00 0.00 H new ATOM 0 HH22 ARG A 25 11.165 5.627 -9.948 1.00 0.00 H new ATOM 346 N SER A 26 12.800 10.080 -4.544 1.00 0.00 N ATOM 347 CA SER A 26 13.715 9.276 -3.742 1.00 0.00 C ATOM 348 C SER A 26 13.035 8.792 -2.465 1.00 0.00 C ATOM 349 O SER A 26 13.147 7.625 -2.093 1.00 0.00 O ATOM 350 CB SER A 26 14.966 10.083 -3.394 1.00 0.00 C ATOM 351 OG SER A 26 15.923 10.017 -4.437 1.00 0.00 O ATOM 0 H SER A 26 13.152 11.007 -4.783 1.00 0.00 H new ATOM 0 HA SER A 26 14.006 8.406 -4.330 1.00 0.00 H new ATOM 0 HB2 SER A 26 14.693 11.122 -3.212 1.00 0.00 H new ATOM 0 HB3 SER A 26 15.403 9.702 -2.471 1.00 0.00 H new ATOM 0 HG SER A 26 16.712 10.543 -4.190 1.00 0.00 H new ATOM 357 N ALA A 27 12.330 9.700 -1.797 1.00 0.00 N ATOM 358 CA ALA A 27 11.631 9.367 -0.562 1.00 0.00 C ATOM 359 C ALA A 27 10.707 8.170 -0.760 1.00 0.00 C ATOM 360 O ALA A 27 10.581 7.318 0.120 1.00 0.00 O ATOM 361 CB ALA A 27 10.841 10.568 -0.063 1.00 0.00 C ATOM 0 H ALA A 27 12.228 10.671 -2.091 1.00 0.00 H new ATOM 0 HA ALA A 27 12.376 9.098 0.187 1.00 0.00 H new ATOM 0 HB1 ALA A 27 10.324 10.305 0.860 1.00 0.00 H new ATOM 0 HB2 ALA A 27 11.522 11.398 0.126 1.00 0.00 H new ATOM 0 HB3 ALA A 27 10.111 10.862 -0.817 1.00 0.00 H new ATOM 367 N LEU A 28 10.063 8.111 -1.921 1.00 0.00 N ATOM 368 CA LEU A 28 9.149 7.018 -2.234 1.00 0.00 C ATOM 369 C LEU A 28 9.902 5.836 -2.837 1.00 0.00 C ATOM 370 O LEU A 28 9.472 4.689 -2.719 1.00 0.00 O ATOM 371 CB LEU A 28 8.065 7.494 -3.202 1.00 0.00 C ATOM 372 CG LEU A 28 7.326 6.400 -3.974 1.00 0.00 C ATOM 373 CD1 LEU A 28 6.557 5.500 -3.020 1.00 0.00 C ATOM 374 CD2 LEU A 28 6.389 7.014 -5.004 1.00 0.00 C ATOM 0 H LEU A 28 10.157 8.807 -2.661 1.00 0.00 H new ATOM 0 HA LEU A 28 8.680 6.692 -1.306 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.332 8.072 -2.639 1.00 0.00 H new ATOM 0 HB3 LEU A 28 8.522 8.173 -3.922 1.00 0.00 H new ATOM 0 HG LEU A 28 8.063 5.792 -4.499 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.038 4.728 -3.587 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.251 5.032 -2.322 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.830 6.094 -2.466 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.872 6.221 -5.544 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.658 7.646 -4.500 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.965 7.615 -5.707 1.00 0.00 H new ATOM 386 N ASN A 29 11.027 6.124 -3.482 1.00 0.00 N ATOM 387 CA ASN A 29 11.841 5.084 -4.102 1.00 0.00 C ATOM 388 C ASN A 29 12.577 4.267 -3.045 1.00 0.00 C ATOM 389 O ASN A 29 12.791 3.066 -3.211 1.00 0.00 O ATOM 390 CB ASN A 29 12.846 5.706 -5.074 1.00 0.00 C ATOM 391 CG ASN A 29 12.171 6.496 -6.178 1.00 0.00 C ATOM 392 OD1 ASN A 29 10.953 6.428 -6.349 1.00 0.00 O ATOM 393 ND2 ASN A 29 12.960 7.249 -6.935 1.00 0.00 N ATOM 0 H ASN A 29 11.396 7.069 -3.589 1.00 0.00 H new ATOM 0 HA ASN A 29 11.177 4.418 -4.653 1.00 0.00 H new ATOM 0 HB2 ASN A 29 13.522 6.361 -4.524 1.00 0.00 H new ATOM 0 HB3 ASN A 29 13.455 4.918 -5.516 1.00 0.00 H new ATOM 0 HD21 ASN A 29 12.562 7.802 -7.694 1.00 0.00 H new ATOM 0 HD22 ASN A 29 13.964 7.275 -6.757 1.00 0.00 H new ATOM 400 N VAL A 30 12.962 4.926 -1.957 1.00 0.00 N ATOM 401 CA VAL A 30 13.673 4.261 -0.872 1.00 0.00 C ATOM 402 C VAL A 30 12.752 3.315 -0.110 1.00 0.00 C ATOM 403 O VAL A 30 13.125 2.183 0.201 1.00 0.00 O ATOM 404 CB VAL A 30 14.273 5.280 0.114 1.00 0.00 C ATOM 405 CG1 VAL A 30 13.181 6.163 0.700 1.00 0.00 C ATOM 406 CG2 VAL A 30 15.042 4.567 1.216 1.00 0.00 C ATOM 0 H VAL A 30 12.793 5.920 -1.804 1.00 0.00 H new ATOM 0 HA VAL A 30 14.481 3.689 -1.328 1.00 0.00 H new ATOM 0 HB VAL A 30 14.970 5.918 -0.430 1.00 0.00 H new ATOM 0 HG11 VAL A 30 13.624 6.877 1.395 1.00 0.00 H new ATOM 0 HG12 VAL A 30 12.679 6.702 -0.103 1.00 0.00 H new ATOM 0 HG13 VAL A 30 12.457 5.543 1.229 1.00 0.00 H new ATOM 0 HG21 VAL A 30 15.459 5.303 1.903 1.00 0.00 H new ATOM 0 HG22 VAL A 30 14.369 3.904 1.759 1.00 0.00 H new ATOM 0 HG23 VAL A 30 15.850 3.983 0.776 1.00 0.00 H new ATOM 416 N HIS A 31 11.545 3.786 0.189 1.00 0.00 N ATOM 417 CA HIS A 31 10.568 2.981 0.914 1.00 0.00 C ATOM 418 C HIS A 31 10.146 1.768 0.091 1.00 0.00 C ATOM 419 O HIS A 31 9.699 0.759 0.638 1.00 0.00 O ATOM 420 CB HIS A 31 9.342 3.825 1.267 1.00 0.00 C ATOM 421 CG HIS A 31 8.122 3.011 1.569 1.00 0.00 C ATOM 422 ND1 HIS A 31 7.737 2.680 2.851 1.00 0.00 N ATOM 423 CD2 HIS A 31 7.198 2.462 0.747 1.00 0.00 C ATOM 424 CE1 HIS A 31 6.630 1.961 2.804 1.00 0.00 C ATOM 425 NE2 HIS A 31 6.281 1.815 1.539 1.00 0.00 N ATOM 0 H HIS A 31 11.220 4.720 -0.059 1.00 0.00 H new ATOM 0 HA HIS A 31 11.034 2.629 1.834 1.00 0.00 H new ATOM 0 HB2 HIS A 31 9.576 4.448 2.130 1.00 0.00 H new ATOM 0 HB3 HIS A 31 9.124 4.498 0.438 1.00 0.00 H new ATOM 0 HD1 HIS A 31 8.230 2.948 3.703 1.00 0.00 H new ATOM 0 HD2 HIS A 31 7.184 2.521 -0.331 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.100 1.561 3.656 1.00 0.00 H new ATOM 433 N HIS A 32 10.289 1.873 -1.226 1.00 0.00 N ATOM 434 CA HIS A 32 9.922 0.784 -2.124 1.00 0.00 C ATOM 435 C HIS A 32 10.744 -0.466 -1.827 1.00 0.00 C ATOM 436 O HIS A 32 10.225 -1.583 -1.847 1.00 0.00 O ATOM 437 CB HIS A 32 10.123 1.206 -3.580 1.00 0.00 C ATOM 438 CG HIS A 32 8.930 1.888 -4.176 1.00 0.00 C ATOM 439 ND1 HIS A 32 9.030 2.911 -5.096 1.00 0.00 N ATOM 440 CD2 HIS A 32 7.606 1.688 -3.980 1.00 0.00 C ATOM 441 CE1 HIS A 32 7.818 3.312 -5.438 1.00 0.00 C ATOM 442 NE2 HIS A 32 6.936 2.585 -4.776 1.00 0.00 N ATOM 0 H HIS A 32 10.656 2.701 -1.695 1.00 0.00 H new ATOM 0 HA HIS A 32 8.869 0.552 -1.962 1.00 0.00 H new ATOM 0 HB2 HIS A 32 10.982 1.875 -3.641 1.00 0.00 H new ATOM 0 HB3 HIS A 32 10.363 0.325 -4.175 1.00 0.00 H new ATOM 0 HD2 HIS A 32 7.159 0.959 -3.320 1.00 0.00 H new ATOM 0 HE1 HIS A 32 7.588 4.100 -6.140 1.00 0.00 H new ATOM 0 HE2 HIS A 32 5.922 2.675 -4.845 1.00 0.00 H new ATOM 450 N LYS A 33 12.029 -0.272 -1.551 1.00 0.00 N ATOM 451 CA LYS A 33 12.924 -1.383 -1.249 1.00 0.00 C ATOM 452 C LYS A 33 12.430 -2.164 -0.036 1.00 0.00 C ATOM 453 O LYS A 33 12.826 -3.310 0.180 1.00 0.00 O ATOM 454 CB LYS A 33 14.342 -0.867 -0.995 1.00 0.00 C ATOM 455 CG LYS A 33 15.126 -0.589 -2.266 1.00 0.00 C ATOM 456 CD LYS A 33 14.992 0.861 -2.698 1.00 0.00 C ATOM 457 CE LYS A 33 16.105 1.721 -2.118 1.00 0.00 C ATOM 458 NZ LYS A 33 17.435 1.360 -2.684 1.00 0.00 N ATOM 0 H LYS A 33 12.475 0.645 -1.530 1.00 0.00 H new ATOM 0 HA LYS A 33 12.937 -2.052 -2.109 1.00 0.00 H new ATOM 0 HB2 LYS A 33 14.286 0.048 -0.405 1.00 0.00 H new ATOM 0 HB3 LYS A 33 14.884 -1.599 -0.397 1.00 0.00 H new ATOM 0 HG2 LYS A 33 16.178 -0.826 -2.105 1.00 0.00 H new ATOM 0 HG3 LYS A 33 14.771 -1.241 -3.064 1.00 0.00 H new ATOM 0 HD2 LYS A 33 15.014 0.921 -3.786 1.00 0.00 H new ATOM 0 HD3 LYS A 33 14.026 1.250 -2.377 1.00 0.00 H new ATOM 0 HE2 LYS A 33 15.896 2.771 -2.321 1.00 0.00 H new ATOM 0 HE3 LYS A 33 16.127 1.605 -1.034 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 18.083 2.168 -2.590 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 17.822 0.544 -2.169 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 17.330 1.116 -3.690 1.00 0.00 H new ATOM 472 N LEU A 34 11.564 -1.538 0.753 1.00 0.00 N ATOM 473 CA LEU A 34 11.015 -2.176 1.944 1.00 0.00 C ATOM 474 C LEU A 34 9.932 -3.184 1.573 1.00 0.00 C ATOM 475 O LEU A 34 9.403 -3.889 2.433 1.00 0.00 O ATOM 476 CB LEU A 34 10.441 -1.121 2.893 1.00 0.00 C ATOM 477 CG LEU A 34 11.432 -0.081 3.418 1.00 0.00 C ATOM 478 CD1 LEU A 34 10.695 1.151 3.920 1.00 0.00 C ATOM 479 CD2 LEU A 34 12.294 -0.676 4.522 1.00 0.00 C ATOM 0 H LEU A 34 11.227 -0.589 0.589 1.00 0.00 H new ATOM 0 HA LEU A 34 11.823 -2.708 2.446 1.00 0.00 H new ATOM 0 HB2 LEU A 34 9.635 -0.598 2.378 1.00 0.00 H new ATOM 0 HB3 LEU A 34 9.996 -1.632 3.746 1.00 0.00 H new ATOM 0 HG LEU A 34 12.084 0.219 2.598 1.00 0.00 H new ATOM 0 HD11 LEU A 34 11.416 1.880 4.290 1.00 0.00 H new ATOM 0 HD12 LEU A 34 10.121 1.590 3.104 1.00 0.00 H new ATOM 0 HD13 LEU A 34 10.019 0.867 4.727 1.00 0.00 H new ATOM 0 HD21 LEU A 34 12.993 0.078 4.884 1.00 0.00 H new ATOM 0 HD22 LEU A 34 11.657 -1.005 5.344 1.00 0.00 H new ATOM 0 HD23 LEU A 34 12.850 -1.528 4.130 1.00 0.00 H new ATOM 491 N HIS A 35 9.609 -3.249 0.285 1.00 0.00 N ATOM 492 CA HIS A 35 8.591 -4.174 -0.202 1.00 0.00 C ATOM 493 C HIS A 35 9.226 -5.314 -0.992 1.00 0.00 C ATOM 494 O HIS A 35 8.783 -6.460 -0.915 1.00 0.00 O ATOM 495 CB HIS A 35 7.576 -3.435 -1.075 1.00 0.00 C ATOM 496 CG HIS A 35 6.530 -2.705 -0.291 1.00 0.00 C ATOM 497 ND1 HIS A 35 5.551 -3.347 0.438 1.00 0.00 N ATOM 498 CD2 HIS A 35 6.314 -1.379 -0.123 1.00 0.00 C ATOM 499 CE1 HIS A 35 4.777 -2.447 1.019 1.00 0.00 C ATOM 500 NE2 HIS A 35 5.219 -1.246 0.695 1.00 0.00 N ATOM 0 H HIS A 35 10.037 -2.673 -0.440 1.00 0.00 H new ATOM 0 HA HIS A 35 8.076 -4.597 0.661 1.00 0.00 H new ATOM 0 HB2 HIS A 35 8.105 -2.724 -1.710 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.089 -4.151 -1.736 1.00 0.00 H new ATOM 0 HD1 HIS A 35 5.441 -4.358 0.516 1.00 0.00 H new ATOM 0 HD2 HIS A 35 6.895 -0.576 -0.552 1.00 0.00 H new ATOM 0 HE1 HIS A 35 3.927 -2.658 1.651 1.00 0.00 H new ATOM 508 N THR A 36 10.267 -4.992 -1.754 1.00 0.00 N ATOM 509 CA THR A 36 10.962 -5.988 -2.559 1.00 0.00 C ATOM 510 C THR A 36 11.116 -7.300 -1.799 1.00 0.00 C ATOM 511 O THR A 36 10.797 -8.369 -2.316 1.00 0.00 O ATOM 512 CB THR A 36 12.355 -5.490 -2.990 1.00 0.00 C ATOM 513 OG1 THR A 36 13.102 -5.074 -1.842 1.00 0.00 O ATOM 514 CG2 THR A 36 12.236 -4.333 -3.971 1.00 0.00 C ATOM 0 H THR A 36 10.647 -4.049 -1.830 1.00 0.00 H new ATOM 0 HA THR A 36 10.354 -6.156 -3.448 1.00 0.00 H new ATOM 0 HB THR A 36 12.875 -6.311 -3.483 1.00 0.00 H new ATOM 0 HG1 THR A 36 12.671 -4.292 -1.437 1.00 0.00 H new ATOM 0 HG21 THR A 36 13.232 -3.998 -4.261 1.00 0.00 H new ATOM 0 HG22 THR A 36 11.691 -4.661 -4.856 1.00 0.00 H new ATOM 0 HG23 THR A 36 11.700 -3.510 -3.499 1.00 0.00 H new ATOM 522 N GLY A 37 11.608 -7.210 -0.567 1.00 0.00 N ATOM 523 CA GLY A 37 11.795 -8.398 0.245 1.00 0.00 C ATOM 524 C GLY A 37 10.594 -9.322 0.207 1.00 0.00 C ATOM 525 O GLY A 37 10.538 -10.243 -0.609 1.00 0.00 O ATOM 0 H GLY A 37 11.880 -6.336 -0.117 1.00 0.00 H new ATOM 0 HA2 GLY A 37 12.676 -8.938 -0.104 1.00 0.00 H new ATOM 0 HA3 GLY A 37 11.990 -8.103 1.276 1.00 0.00 H new ATOM 529 N GLU A 38 9.633 -9.078 1.091 1.00 0.00 N ATOM 530 CA GLU A 38 8.429 -9.898 1.156 1.00 0.00 C ATOM 531 C GLU A 38 7.253 -9.191 0.488 1.00 0.00 C ATOM 532 O GLU A 38 6.979 -8.023 0.762 1.00 0.00 O ATOM 533 CB GLU A 38 8.083 -10.223 2.610 1.00 0.00 C ATOM 534 CG GLU A 38 9.054 -11.191 3.265 1.00 0.00 C ATOM 535 CD GLU A 38 8.724 -11.453 4.722 1.00 0.00 C ATOM 536 OE1 GLU A 38 8.923 -10.538 5.548 1.00 0.00 O ATOM 537 OE2 GLU A 38 8.266 -12.571 5.036 1.00 0.00 O ATOM 0 H GLU A 38 9.664 -8.319 1.772 1.00 0.00 H new ATOM 0 HA GLU A 38 8.625 -10.827 0.621 1.00 0.00 H new ATOM 0 HB2 GLU A 38 8.062 -9.297 3.185 1.00 0.00 H new ATOM 0 HB3 GLU A 38 7.079 -10.646 2.650 1.00 0.00 H new ATOM 0 HG2 GLU A 38 9.044 -12.134 2.719 1.00 0.00 H new ATOM 0 HG3 GLU A 38 10.065 -10.791 3.192 1.00 0.00 H new ATOM 544 N LYS A 39 6.561 -9.909 -0.391 1.00 0.00 N ATOM 545 CA LYS A 39 5.414 -9.353 -1.099 1.00 0.00 C ATOM 546 C LYS A 39 4.107 -9.774 -0.434 1.00 0.00 C ATOM 547 O LYS A 39 3.856 -10.956 -0.197 1.00 0.00 O ATOM 548 CB LYS A 39 5.423 -9.805 -2.561 1.00 0.00 C ATOM 549 CG LYS A 39 4.196 -9.366 -3.341 1.00 0.00 C ATOM 550 CD LYS A 39 4.372 -7.972 -3.919 1.00 0.00 C ATOM 551 CE LYS A 39 5.061 -8.014 -5.275 1.00 0.00 C ATOM 552 NZ LYS A 39 6.534 -8.192 -5.143 1.00 0.00 N ATOM 0 H LYS A 39 6.775 -10.877 -0.630 1.00 0.00 H new ATOM 0 HA LYS A 39 5.487 -8.266 -1.060 1.00 0.00 H new ATOM 0 HB2 LYS A 39 6.314 -9.410 -3.049 1.00 0.00 H new ATOM 0 HB3 LYS A 39 5.496 -10.892 -2.596 1.00 0.00 H new ATOM 0 HG2 LYS A 39 4.004 -10.074 -4.148 1.00 0.00 H new ATOM 0 HG3 LYS A 39 3.323 -9.383 -2.688 1.00 0.00 H new ATOM 0 HD2 LYS A 39 3.398 -7.493 -4.019 1.00 0.00 H new ATOM 0 HD3 LYS A 39 4.958 -7.363 -3.231 1.00 0.00 H new ATOM 0 HE2 LYS A 39 4.648 -8.831 -5.867 1.00 0.00 H new ATOM 0 HE3 LYS A 39 4.854 -7.091 -5.817 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 7.008 -7.791 -5.977 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 6.867 -7.704 -4.287 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 6.756 -9.206 -5.073 1.00 0.00 H new ATOM 566 N PRO A 40 3.254 -8.786 -0.126 1.00 0.00 N ATOM 567 CA PRO A 40 1.958 -9.031 0.514 1.00 0.00 C ATOM 568 C PRO A 40 0.972 -9.725 -0.419 1.00 0.00 C ATOM 569 O PRO A 40 0.991 -9.507 -1.630 1.00 0.00 O ATOM 570 CB PRO A 40 1.464 -7.625 0.865 1.00 0.00 C ATOM 571 CG PRO A 40 2.146 -6.730 -0.112 1.00 0.00 C ATOM 572 CD PRO A 40 3.487 -7.355 -0.380 1.00 0.00 C ATOM 0 HA PRO A 40 2.048 -9.693 1.375 1.00 0.00 H new ATOM 0 HB2 PRO A 40 0.380 -7.553 0.778 1.00 0.00 H new ATOM 0 HB3 PRO A 40 1.720 -7.360 1.891 1.00 0.00 H new ATOM 0 HG2 PRO A 40 1.566 -6.641 -1.031 1.00 0.00 H new ATOM 0 HG3 PRO A 40 2.258 -5.724 0.293 1.00 0.00 H new ATOM 0 HD2 PRO A 40 3.816 -7.177 -1.404 1.00 0.00 H new ATOM 0 HD3 PRO A 40 4.257 -6.951 0.277 1.00 0.00 H new ATOM 580 N SER A 41 0.111 -10.561 0.153 1.00 0.00 N ATOM 581 CA SER A 41 -0.881 -11.289 -0.629 1.00 0.00 C ATOM 582 C SER A 41 -1.427 -10.421 -1.759 1.00 0.00 C ATOM 583 O SER A 41 -2.127 -9.438 -1.519 1.00 0.00 O ATOM 584 CB SER A 41 -2.028 -11.756 0.270 1.00 0.00 C ATOM 585 OG SER A 41 -2.940 -12.569 -0.448 1.00 0.00 O ATOM 0 H SER A 41 0.081 -10.751 1.155 1.00 0.00 H new ATOM 0 HA SER A 41 -0.394 -12.160 -1.067 1.00 0.00 H new ATOM 0 HB2 SER A 41 -1.627 -12.314 1.116 1.00 0.00 H new ATOM 0 HB3 SER A 41 -2.550 -10.890 0.678 1.00 0.00 H new ATOM 0 HG SER A 41 -3.662 -12.856 0.149 1.00 0.00 H new ATOM 591 N GLY A 42 -1.101 -10.792 -2.993 1.00 0.00 N ATOM 592 CA GLY A 42 -1.566 -10.038 -4.143 1.00 0.00 C ATOM 593 C GLY A 42 -0.469 -9.199 -4.767 1.00 0.00 C ATOM 594 O GLY A 42 -0.383 -7.989 -4.551 1.00 0.00 O ATOM 0 H GLY A 42 -0.523 -11.602 -3.217 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -1.962 -10.727 -4.889 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -2.388 -9.389 -3.840 1.00 0.00 H new ATOM 598 N PRO A 43 0.397 -9.846 -5.561 1.00 0.00 N ATOM 599 CA PRO A 43 1.511 -9.170 -6.235 1.00 0.00 C ATOM 600 C PRO A 43 1.037 -8.238 -7.345 1.00 0.00 C ATOM 601 O PRO A 43 0.027 -8.499 -7.998 1.00 0.00 O ATOM 602 CB PRO A 43 2.326 -10.327 -6.818 1.00 0.00 C ATOM 603 CG PRO A 43 1.345 -11.435 -6.986 1.00 0.00 C ATOM 604 CD PRO A 43 0.356 -11.286 -5.864 1.00 0.00 C ATOM 0 HA PRO A 43 2.076 -8.534 -5.553 1.00 0.00 H new ATOM 0 HB2 PRO A 43 2.779 -10.052 -7.770 1.00 0.00 H new ATOM 0 HB3 PRO A 43 3.138 -10.615 -6.150 1.00 0.00 H new ATOM 0 HG2 PRO A 43 0.849 -11.373 -7.954 1.00 0.00 H new ATOM 0 HG3 PRO A 43 1.841 -12.405 -6.943 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -0.642 -11.605 -6.163 1.00 0.00 H new ATOM 0 HD3 PRO A 43 0.637 -11.887 -4.999 1.00 0.00 H new ATOM 612 N SER A 44 1.774 -7.152 -7.554 1.00 0.00 N ATOM 613 CA SER A 44 1.427 -6.180 -8.584 1.00 0.00 C ATOM 614 C SER A 44 2.659 -5.783 -9.393 1.00 0.00 C ATOM 615 O SER A 44 3.291 -4.762 -9.122 1.00 0.00 O ATOM 616 CB SER A 44 0.797 -4.938 -7.951 1.00 0.00 C ATOM 617 OG SER A 44 0.201 -4.110 -8.935 1.00 0.00 O ATOM 0 H SER A 44 2.615 -6.923 -7.024 1.00 0.00 H new ATOM 0 HA SER A 44 0.705 -6.642 -9.257 1.00 0.00 H new ATOM 0 HB2 SER A 44 0.045 -5.239 -7.221 1.00 0.00 H new ATOM 0 HB3 SER A 44 1.558 -4.376 -7.411 1.00 0.00 H new ATOM 0 HG SER A 44 -0.196 -3.324 -8.505 1.00 0.00 H new ATOM 623 N SER A 45 2.992 -6.598 -10.388 1.00 0.00 N ATOM 624 CA SER A 45 4.150 -6.336 -11.236 1.00 0.00 C ATOM 625 C SER A 45 4.039 -7.093 -12.556 1.00 0.00 C ATOM 626 O SER A 45 3.613 -8.247 -12.589 1.00 0.00 O ATOM 627 CB SER A 45 5.438 -6.733 -10.513 1.00 0.00 C ATOM 628 OG SER A 45 5.465 -8.124 -10.245 1.00 0.00 O ATOM 0 H SER A 45 2.477 -7.445 -10.627 1.00 0.00 H new ATOM 0 HA SER A 45 4.178 -5.268 -11.452 1.00 0.00 H new ATOM 0 HB2 SER A 45 6.300 -6.460 -11.122 1.00 0.00 H new ATOM 0 HB3 SER A 45 5.520 -6.178 -9.579 1.00 0.00 H new ATOM 0 HG SER A 45 6.299 -8.352 -9.784 1.00 0.00 H new ATOM 634 N GLY A 46 4.428 -6.434 -13.643 1.00 0.00 N ATOM 635 CA GLY A 46 4.365 -7.059 -14.951 1.00 0.00 C ATOM 636 C GLY A 46 5.735 -7.432 -15.482 1.00 0.00 C ATOM 637 O GLY A 46 5.822 -7.998 -16.571 1.00 0.00 O ATOM 0 H GLY A 46 4.786 -5.479 -13.641 1.00 0.00 H new ATOM 0 HA2 GLY A 46 3.745 -7.954 -14.893 1.00 0.00 H new ATOM 0 HA3 GLY A 46 3.880 -6.380 -15.652 1.00 0.00 H new TER 641 GLY A 46 HETATM 642 ZN ZN A 200 4.902 0.767 0.435 1.00 0.00 ZN