USER MOD reduce.3.24.130724 H: found=0, std=0, add=363, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 363 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 16 TYR OH : rot 74:sc= -0.418 USER MOD Set 1.2: A 29 SER OG : rot 156:sc= 1.76 USER MOD Set 1.3: A 35 LYS NZ :NH3+ 160:sc= 1.81 (180deg=1.06) USER MOD Single : A 1 ASP N :NH3+ -171:sc= -0.038 (180deg=-0.195) USER MOD Single : A 5 THR OG1 : rot 123:sc= 1.34 USER MOD Single : A 6 ASN : amide:sc= 0.333 K(o=0.33,f=-2.6!) USER MOD Single : A 11 THR OG1 : rot -16:sc= 0.834 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 178:sc= 1.24 (180deg=1.13) USER MOD Single : A 18 SER OG : rot 82:sc= 0.312! USER MOD Single : A 22 THR OG1 : rot 96:sc= 1.24 USER MOD Single : A 33 ASN : amide:sc= -0.347 K(o=-0.35,f=-2.4!) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0.139 USER MOD Single : A 40 ASN : amide:sc= -0.0745 X(o=-0.074,f=-0.0038) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -6.258 -2.115 14.830 1.00 0.00 N ATOM 2 CA ASP A 1 -6.797 -3.409 14.424 1.00 0.00 C ATOM 3 C ASP A 1 -7.583 -3.281 13.110 1.00 0.00 C ATOM 4 O ASP A 1 -7.692 -4.248 12.345 1.00 0.00 O ATOM 5 CB ASP A 1 -7.685 -4.008 15.529 1.00 0.00 C ATOM 6 CG ASP A 1 -9.101 -3.493 15.493 1.00 0.00 C ATOM 7 OD1 ASP A 1 -9.314 -2.293 15.747 1.00 0.00 O ATOM 8 OD2 ASP A 1 -10.010 -4.272 15.189 1.00 0.00 O ATOM 0 H1 ASP A 1 -5.607 -2.246 15.631 1.00 0.00 H new ATOM 0 H2 ASP A 1 -5.745 -1.687 14.033 1.00 0.00 H new ATOM 0 H3 ASP A 1 -7.037 -1.489 15.116 1.00 0.00 H new ATOM 0 HA ASP A 1 -5.959 -4.086 14.260 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -7.697 -5.093 15.429 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -7.247 -3.782 16.501 1.00 0.00 H new ATOM 15 N ARG A 2 -8.108 -2.092 12.839 1.00 0.00 N ATOM 16 CA ARG A 2 -8.860 -1.834 11.632 1.00 0.00 C ATOM 17 C ARG A 2 -7.947 -1.259 10.569 1.00 0.00 C ATOM 18 O ARG A 2 -7.867 -0.043 10.387 1.00 0.00 O ATOM 19 CB ARG A 2 -10.040 -0.882 11.910 1.00 0.00 C ATOM 20 CG ARG A 2 -11.165 -1.506 12.730 1.00 0.00 C ATOM 21 CD ARG A 2 -12.211 -2.219 11.861 1.00 0.00 C ATOM 22 NE ARG A 2 -11.603 -3.125 10.881 1.00 0.00 N ATOM 23 CZ ARG A 2 -11.234 -4.389 11.110 1.00 0.00 C ATOM 24 NH1 ARG A 2 -11.501 -4.960 12.281 1.00 0.00 N ATOM 25 NH2 ARG A 2 -10.598 -5.075 10.162 1.00 0.00 N ATOM 0 H ARG A 2 -8.020 -1.284 13.455 1.00 0.00 H new ATOM 0 HA ARG A 2 -9.272 -2.776 11.271 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -9.667 -0.003 12.435 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -10.446 -0.537 10.959 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -10.741 -2.219 13.437 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -11.655 -0.729 13.316 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -12.888 -2.784 12.502 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -12.813 -1.475 11.339 1.00 0.00 H new ATOM 0 HE ARG A 2 -11.448 -2.758 9.942 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -11.988 -4.433 13.006 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -11.219 -5.925 12.454 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -10.394 -4.636 9.264 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -10.315 -6.040 10.334 1.00 0.00 H new ATOM 39 N ILE A 3 -7.225 -2.137 9.916 1.00 0.00 N ATOM 40 CA ILE A 3 -6.313 -1.765 8.853 1.00 0.00 C ATOM 41 C ILE A 3 -7.099 -1.194 7.653 1.00 0.00 C ATOM 42 O ILE A 3 -7.824 -1.916 6.946 1.00 0.00 O ATOM 43 CB ILE A 3 -5.403 -2.980 8.443 1.00 0.00 C ATOM 44 CG1 ILE A 3 -4.521 -2.650 7.230 1.00 0.00 C ATOM 45 CG2 ILE A 3 -6.217 -4.256 8.209 1.00 0.00 C ATOM 46 CD1 ILE A 3 -3.535 -3.748 6.881 1.00 0.00 C ATOM 0 H ILE A 3 -7.252 -3.139 10.106 1.00 0.00 H new ATOM 0 HA ILE A 3 -5.648 -0.981 9.215 1.00 0.00 H new ATOM 0 HB ILE A 3 -4.740 -3.171 9.287 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -5.160 -2.459 6.368 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -3.972 -1.730 7.430 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -5.547 -5.069 7.928 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -6.747 -4.522 9.124 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -6.937 -4.086 7.409 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -2.946 -3.446 6.015 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -2.872 -3.924 7.728 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -4.078 -4.664 6.649 1.00 0.00 H new ATOM 58 N CYS A 4 -7.009 0.102 7.471 1.00 0.00 N ATOM 59 CA CYS A 4 -7.735 0.766 6.440 1.00 0.00 C ATOM 60 C CYS A 4 -6.849 1.485 5.430 1.00 0.00 C ATOM 61 O CYS A 4 -7.112 2.620 5.032 1.00 0.00 O ATOM 62 CB CYS A 4 -8.789 1.682 7.031 1.00 0.00 C ATOM 63 SG CYS A 4 -10.316 0.818 7.562 1.00 0.00 S ATOM 0 H CYS A 4 -6.427 0.717 8.039 1.00 0.00 H new ATOM 0 HA CYS A 4 -8.239 -0.011 5.866 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -8.363 2.204 7.888 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -9.051 2.441 6.294 1.00 0.00 H new ATOM 68 N THR A 5 -5.807 0.840 5.034 1.00 0.00 N ATOM 69 CA THR A 5 -4.997 1.305 3.937 1.00 0.00 C ATOM 70 C THR A 5 -5.569 0.668 2.679 1.00 0.00 C ATOM 71 O THR A 5 -6.362 -0.246 2.792 1.00 0.00 O ATOM 72 CB THR A 5 -3.557 0.812 4.119 1.00 0.00 C ATOM 73 OG1 THR A 5 -3.474 0.031 5.334 1.00 0.00 O ATOM 74 CG2 THR A 5 -2.577 1.976 4.183 1.00 0.00 C ATOM 0 H THR A 5 -5.482 -0.030 5.457 1.00 0.00 H new ATOM 0 HA THR A 5 -4.998 2.394 3.882 1.00 0.00 H new ATOM 0 HB THR A 5 -3.288 0.197 3.260 1.00 0.00 H new ATOM 0 HG1 THR A 5 -3.141 -0.866 5.124 1.00 0.00 H new ATOM 0 HG21 THR A 5 -1.565 1.593 4.312 1.00 0.00 H new ATOM 0 HG22 THR A 5 -2.632 2.550 3.258 1.00 0.00 H new ATOM 0 HG23 THR A 5 -2.831 2.620 5.025 1.00 0.00 H new ATOM 82 N ASN A 6 -5.239 1.154 1.516 1.00 0.00 N ATOM 83 CA ASN A 6 -5.602 0.452 0.295 1.00 0.00 C ATOM 84 C ASN A 6 -4.608 0.745 -0.789 1.00 0.00 C ATOM 85 O ASN A 6 -4.156 1.879 -0.954 1.00 0.00 O ATOM 86 CB ASN A 6 -7.080 0.637 -0.158 1.00 0.00 C ATOM 87 CG ASN A 6 -7.414 1.932 -0.850 1.00 0.00 C ATOM 88 OD1 ASN A 6 -7.215 2.075 -2.061 1.00 0.00 O ATOM 89 ND2 ASN A 6 -7.979 2.859 -0.114 1.00 0.00 N ATOM 0 H ASN A 6 -4.725 2.024 1.377 1.00 0.00 H new ATOM 0 HA ASN A 6 -5.553 -0.612 0.528 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -7.337 -0.184 -0.828 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -7.720 0.544 0.720 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -8.273 3.739 -0.539 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -8.125 2.700 0.883 1.00 0.00 H new ATOM 96 N CYS A 7 -4.236 -0.307 -1.483 1.00 0.00 N ATOM 97 CA CYS A 7 -3.186 -0.309 -2.491 1.00 0.00 C ATOM 98 C CYS A 7 -3.490 0.639 -3.643 1.00 0.00 C ATOM 99 O CYS A 7 -2.588 1.281 -4.196 1.00 0.00 O ATOM 100 CB CYS A 7 -2.995 -1.752 -3.000 1.00 0.00 C ATOM 101 SG CYS A 7 -2.040 -1.928 -4.545 1.00 0.00 S ATOM 0 H CYS A 7 -4.670 -1.222 -1.360 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.264 0.052 -2.035 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.499 -2.330 -2.220 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.978 -2.198 -3.150 1.00 0.00 H new ATOM 106 N CYS A 8 -4.743 0.753 -3.975 1.00 0.00 N ATOM 107 CA CYS A 8 -5.171 1.562 -5.083 1.00 0.00 C ATOM 108 C CYS A 8 -5.097 3.053 -4.745 1.00 0.00 C ATOM 109 O CYS A 8 -4.995 3.883 -5.627 1.00 0.00 O ATOM 110 CB CYS A 8 -6.575 1.183 -5.430 1.00 0.00 C ATOM 111 SG CYS A 8 -6.986 1.378 -7.193 1.00 0.00 S ATOM 0 H CYS A 8 -5.503 0.285 -3.482 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.509 1.386 -5.931 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -6.741 0.145 -5.142 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -7.260 1.791 -4.839 1.00 0.00 H new ATOM 116 N ALA A 9 -5.210 3.380 -3.486 1.00 0.00 N ATOM 117 CA ALA A 9 -5.022 4.765 -3.039 1.00 0.00 C ATOM 118 C ALA A 9 -3.540 5.028 -2.798 1.00 0.00 C ATOM 119 O ALA A 9 -2.987 5.958 -3.366 1.00 0.00 O ATOM 120 CB ALA A 9 -5.827 5.054 -1.782 1.00 0.00 C ATOM 0 H ALA A 9 -5.430 2.720 -2.741 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.384 5.433 -3.821 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -5.666 6.088 -1.477 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -6.886 4.896 -1.984 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -5.506 4.386 -0.983 1.00 0.00 H new ATOM 126 N GLY A 10 -2.935 4.172 -1.957 1.00 0.00 N ATOM 127 CA GLY A 10 -1.491 4.152 -1.590 1.00 0.00 C ATOM 128 C GLY A 10 -0.646 5.418 -1.841 1.00 0.00 C ATOM 129 O GLY A 10 -1.047 6.550 -1.523 1.00 0.00 O ATOM 0 H GLY A 10 -3.458 3.434 -1.486 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.423 3.914 -0.528 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.024 3.330 -2.132 1.00 0.00 H new ATOM 133 N THR A 11 0.559 5.195 -2.350 1.00 0.00 N ATOM 134 CA THR A 11 1.527 6.228 -2.666 1.00 0.00 C ATOM 135 C THR A 11 2.569 5.680 -3.674 1.00 0.00 C ATOM 136 O THR A 11 3.395 4.822 -3.336 1.00 0.00 O ATOM 137 CB THR A 11 2.267 6.745 -1.393 1.00 0.00 C ATOM 138 OG1 THR A 11 1.319 7.236 -0.431 1.00 0.00 O ATOM 139 CG2 THR A 11 3.234 7.874 -1.742 1.00 0.00 C ATOM 0 H THR A 11 0.897 4.256 -2.560 1.00 0.00 H new ATOM 0 HA THR A 11 0.981 7.065 -3.102 1.00 0.00 H new ATOM 0 HB THR A 11 2.826 5.908 -0.974 1.00 0.00 H new ATOM 0 HG1 THR A 11 0.453 7.378 -0.868 1.00 0.00 H new ATOM 0 HG21 THR A 11 3.736 8.216 -0.837 1.00 0.00 H new ATOM 0 HG22 THR A 11 3.976 7.511 -2.454 1.00 0.00 H new ATOM 0 HG23 THR A 11 2.681 8.702 -2.185 1.00 0.00 H new ATOM 147 N LYS A 12 2.396 6.061 -4.922 1.00 0.00 N ATOM 148 CA LYS A 12 3.341 5.830 -6.009 1.00 0.00 C ATOM 149 C LYS A 12 4.757 6.201 -5.559 1.00 0.00 C ATOM 150 O LYS A 12 4.977 7.288 -5.033 1.00 0.00 O ATOM 151 CB LYS A 12 2.904 6.697 -7.198 1.00 0.00 C ATOM 152 CG LYS A 12 3.854 6.759 -8.377 1.00 0.00 C ATOM 153 CD LYS A 12 3.258 7.619 -9.477 1.00 0.00 C ATOM 154 CE LYS A 12 4.326 8.222 -10.368 1.00 0.00 C ATOM 155 NZ LYS A 12 3.738 9.047 -11.436 1.00 0.00 N ATOM 0 H LYS A 12 1.561 6.561 -5.226 1.00 0.00 H new ATOM 0 HA LYS A 12 3.350 4.779 -6.297 1.00 0.00 H new ATOM 0 HB2 LYS A 12 1.942 6.327 -7.554 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.741 7.713 -6.838 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.813 7.170 -8.061 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.047 5.754 -8.753 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.580 7.016 -10.081 1.00 0.00 H new ATOM 0 HD3 LYS A 12 2.664 8.417 -9.032 1.00 0.00 H new ATOM 0 HE2 LYS A 12 5.001 8.831 -9.767 1.00 0.00 H new ATOM 0 HE3 LYS A 12 4.924 7.425 -10.810 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 4.497 9.444 -12.026 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 3.113 8.460 -12.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 3.188 9.822 -11.013 1.00 0.00 H new ATOM 169 N GLY A 13 5.688 5.293 -5.740 1.00 0.00 N ATOM 170 CA GLY A 13 7.037 5.527 -5.292 1.00 0.00 C ATOM 171 C GLY A 13 7.387 4.620 -4.143 1.00 0.00 C ATOM 172 O GLY A 13 8.540 4.541 -3.721 1.00 0.00 O ATOM 0 H GLY A 13 5.536 4.391 -6.192 1.00 0.00 H new ATOM 0 HA2 GLY A 13 7.732 5.362 -6.116 1.00 0.00 H new ATOM 0 HA3 GLY A 13 7.147 6.567 -4.986 1.00 0.00 H new ATOM 176 N CYS A 14 6.392 3.948 -3.623 1.00 0.00 N ATOM 177 CA CYS A 14 6.567 3.025 -2.538 1.00 0.00 C ATOM 178 C CYS A 14 5.843 1.733 -2.876 1.00 0.00 C ATOM 179 O CYS A 14 4.769 1.766 -3.478 1.00 0.00 O ATOM 180 CB CYS A 14 6.012 3.639 -1.245 1.00 0.00 C ATOM 181 SG CYS A 14 6.615 5.342 -0.906 1.00 0.00 S ATOM 0 H CYS A 14 5.428 4.029 -3.947 1.00 0.00 H new ATOM 0 HA CYS A 14 7.626 2.813 -2.388 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.924 3.655 -1.301 1.00 0.00 H new ATOM 0 HB3 CYS A 14 6.279 2.996 -0.406 1.00 0.00 H new ATOM 186 N LYS A 15 6.434 0.614 -2.518 1.00 0.00 N ATOM 187 CA LYS A 15 5.864 -0.692 -2.797 1.00 0.00 C ATOM 188 C LYS A 15 4.843 -0.993 -1.717 1.00 0.00 C ATOM 189 O LYS A 15 5.136 -0.843 -0.529 1.00 0.00 O ATOM 190 CB LYS A 15 6.956 -1.779 -2.738 1.00 0.00 C ATOM 191 CG LYS A 15 8.314 -1.399 -3.330 1.00 0.00 C ATOM 192 CD LYS A 15 8.236 -1.077 -4.812 1.00 0.00 C ATOM 193 CE LYS A 15 9.625 -0.875 -5.397 1.00 0.00 C ATOM 194 NZ LYS A 15 9.587 -0.290 -6.750 1.00 0.00 N ATOM 0 H LYS A 15 7.326 0.581 -2.024 1.00 0.00 H new ATOM 0 HA LYS A 15 5.414 -0.688 -3.790 1.00 0.00 H new ATOM 0 HB2 LYS A 15 7.103 -2.062 -1.696 1.00 0.00 H new ATOM 0 HB3 LYS A 15 6.589 -2.663 -3.260 1.00 0.00 H new ATOM 0 HG2 LYS A 15 8.711 -0.536 -2.795 1.00 0.00 H new ATOM 0 HG3 LYS A 15 9.015 -2.219 -3.177 1.00 0.00 H new ATOM 0 HD2 LYS A 15 7.730 -1.886 -5.338 1.00 0.00 H new ATOM 0 HD3 LYS A 15 7.639 -0.177 -4.962 1.00 0.00 H new ATOM 0 HE2 LYS A 15 10.202 -0.225 -4.739 1.00 0.00 H new ATOM 0 HE3 LYS A 15 10.144 -1.833 -5.433 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 10.558 -0.141 -7.091 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 9.089 -0.937 -7.394 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 9.087 0.621 -6.720 1.00 0.00 H new ATOM 208 N TYR A 16 3.677 -1.403 -2.102 1.00 0.00 N ATOM 209 CA TYR A 16 2.634 -1.712 -1.148 1.00 0.00 C ATOM 210 C TYR A 16 2.852 -3.124 -0.674 1.00 0.00 C ATOM 211 O TYR A 16 2.858 -4.077 -1.479 1.00 0.00 O ATOM 212 CB TYR A 16 1.257 -1.537 -1.781 1.00 0.00 C ATOM 213 CG TYR A 16 1.141 -0.249 -2.563 1.00 0.00 C ATOM 214 CD1 TYR A 16 1.461 0.968 -1.986 1.00 0.00 C ATOM 215 CD2 TYR A 16 0.752 -0.258 -3.885 1.00 0.00 C ATOM 216 CE1 TYR A 16 1.384 2.127 -2.706 1.00 0.00 C ATOM 217 CE2 TYR A 16 0.676 0.900 -4.613 1.00 0.00 C ATOM 218 CZ TYR A 16 0.994 2.086 -4.023 1.00 0.00 C ATOM 219 OH TYR A 16 0.938 3.249 -4.755 1.00 0.00 O ATOM 0 H TYR A 16 3.411 -1.536 -3.078 1.00 0.00 H new ATOM 0 HA TYR A 16 2.675 -1.030 -0.299 1.00 0.00 H new ATOM 0 HB2 TYR A 16 1.055 -2.380 -2.442 1.00 0.00 H new ATOM 0 HB3 TYR A 16 0.497 -1.554 -1.000 1.00 0.00 H new ATOM 0 HD1 TYR A 16 1.776 1.002 -0.953 1.00 0.00 H new ATOM 0 HD2 TYR A 16 0.502 -1.197 -4.357 1.00 0.00 H new ATOM 0 HE1 TYR A 16 1.629 3.071 -2.242 1.00 0.00 H new ATOM 0 HE2 TYR A 16 0.366 0.873 -5.647 1.00 0.00 H new ATOM 0 HH TYR A 16 1.847 3.543 -4.971 1.00 0.00 H new ATOM 229 N PHE A 17 3.055 -3.262 0.597 1.00 0.00 N ATOM 230 CA PHE A 17 3.492 -4.493 1.163 1.00 0.00 C ATOM 231 C PHE A 17 2.852 -4.768 2.514 1.00 0.00 C ATOM 232 O PHE A 17 2.542 -3.845 3.296 1.00 0.00 O ATOM 233 CB PHE A 17 5.029 -4.416 1.179 1.00 0.00 C ATOM 234 CG PHE A 17 5.803 -5.094 2.267 1.00 0.00 C ATOM 235 CD1 PHE A 17 6.114 -4.397 3.412 1.00 0.00 C ATOM 236 CD2 PHE A 17 6.278 -6.380 2.122 1.00 0.00 C ATOM 237 CE1 PHE A 17 6.874 -4.958 4.398 1.00 0.00 C ATOM 238 CE2 PHE A 17 7.038 -6.961 3.116 1.00 0.00 C ATOM 239 CZ PHE A 17 7.338 -6.246 4.258 1.00 0.00 C ATOM 0 H PHE A 17 2.920 -2.514 1.277 1.00 0.00 H new ATOM 0 HA PHE A 17 3.174 -5.354 0.575 1.00 0.00 H new ATOM 0 HB2 PHE A 17 5.383 -4.819 0.230 1.00 0.00 H new ATOM 0 HB3 PHE A 17 5.300 -3.360 1.198 1.00 0.00 H new ATOM 0 HD1 PHE A 17 5.750 -3.387 3.533 1.00 0.00 H new ATOM 0 HD2 PHE A 17 6.054 -6.936 1.224 1.00 0.00 H new ATOM 0 HE1 PHE A 17 7.111 -4.392 5.287 1.00 0.00 H new ATOM 0 HE2 PHE A 17 7.397 -7.973 3.001 1.00 0.00 H new ATOM 0 HZ PHE A 17 7.934 -6.695 5.038 1.00 0.00 H new ATOM 249 N SER A 18 2.593 -6.019 2.756 1.00 0.00 N ATOM 250 CA SER A 18 2.039 -6.444 3.977 1.00 0.00 C ATOM 251 C SER A 18 3.165 -6.829 4.925 1.00 0.00 C ATOM 252 O SER A 18 4.143 -7.490 4.516 1.00 0.00 O ATOM 253 CB SER A 18 1.077 -7.587 3.723 1.00 0.00 C ATOM 254 OG SER A 18 1.665 -8.640 2.973 1.00 0.00 O ATOM 0 H SER A 18 2.769 -6.773 2.091 1.00 0.00 H new ATOM 0 HA SER A 18 1.471 -5.641 4.447 1.00 0.00 H new ATOM 0 HB2 SER A 18 0.724 -7.979 4.677 1.00 0.00 H new ATOM 0 HB3 SER A 18 0.204 -7.210 3.190 1.00 0.00 H new ATOM 0 HG SER A 18 2.185 -9.216 3.571 1.00 0.00 H new ATOM 260 N ASP A 19 3.011 -6.455 6.183 1.00 0.00 N ATOM 261 CA ASP A 19 4.057 -6.567 7.208 1.00 0.00 C ATOM 262 C ASP A 19 4.489 -8.007 7.493 1.00 0.00 C ATOM 263 O ASP A 19 5.528 -8.231 8.106 1.00 0.00 O ATOM 264 CB ASP A 19 3.622 -5.876 8.507 1.00 0.00 C ATOM 265 CG ASP A 19 2.635 -6.690 9.320 1.00 0.00 C ATOM 266 OD1 ASP A 19 1.539 -6.984 8.823 1.00 0.00 O ATOM 267 OD2 ASP A 19 2.956 -7.048 10.473 1.00 0.00 O ATOM 0 H ASP A 19 2.142 -6.056 6.537 1.00 0.00 H new ATOM 0 HA ASP A 19 4.930 -6.060 6.798 1.00 0.00 H new ATOM 0 HB2 ASP A 19 4.504 -5.674 9.115 1.00 0.00 H new ATOM 0 HB3 ASP A 19 3.174 -4.912 8.265 1.00 0.00 H new ATOM 272 N ASP A 20 3.723 -8.965 7.026 1.00 0.00 N ATOM 273 CA ASP A 20 4.053 -10.381 7.202 1.00 0.00 C ATOM 274 C ASP A 20 5.221 -10.777 6.308 1.00 0.00 C ATOM 275 O ASP A 20 5.838 -11.824 6.503 1.00 0.00 O ATOM 276 CB ASP A 20 2.849 -11.268 6.892 1.00 0.00 C ATOM 277 CG ASP A 20 2.467 -11.266 5.431 1.00 0.00 C ATOM 278 OD1 ASP A 20 1.896 -10.266 4.966 1.00 0.00 O ATOM 279 OD2 ASP A 20 2.704 -12.263 4.732 1.00 0.00 O ATOM 0 H ASP A 20 2.856 -8.798 6.515 1.00 0.00 H new ATOM 0 HA ASP A 20 4.336 -10.525 8.245 1.00 0.00 H new ATOM 0 HB2 ASP A 20 3.070 -12.290 7.201 1.00 0.00 H new ATOM 0 HB3 ASP A 20 1.997 -10.933 7.484 1.00 0.00 H new ATOM 284 N GLY A 21 5.525 -9.935 5.341 1.00 0.00 N ATOM 285 CA GLY A 21 6.626 -10.201 4.460 1.00 0.00 C ATOM 286 C GLY A 21 6.165 -10.556 3.077 1.00 0.00 C ATOM 287 O GLY A 21 6.793 -11.368 2.391 1.00 0.00 O ATOM 0 H GLY A 21 5.024 -9.067 5.152 1.00 0.00 H new ATOM 0 HA2 GLY A 21 7.273 -9.325 4.413 1.00 0.00 H new ATOM 0 HA3 GLY A 21 7.224 -11.018 4.864 1.00 0.00 H new ATOM 291 N THR A 22 5.082 -9.952 2.653 1.00 0.00 N ATOM 292 CA THR A 22 4.548 -10.216 1.345 1.00 0.00 C ATOM 293 C THR A 22 4.380 -8.913 0.549 1.00 0.00 C ATOM 294 O THR A 22 3.751 -7.957 1.017 1.00 0.00 O ATOM 295 CB THR A 22 3.188 -10.968 1.429 1.00 0.00 C ATOM 296 OG1 THR A 22 3.348 -12.213 2.140 1.00 0.00 O ATOM 297 CG2 THR A 22 2.648 -11.263 0.037 1.00 0.00 C ATOM 0 H THR A 22 4.553 -9.272 3.199 1.00 0.00 H new ATOM 0 HA THR A 22 5.261 -10.856 0.825 1.00 0.00 H new ATOM 0 HB THR A 22 2.484 -10.327 1.960 1.00 0.00 H new ATOM 0 HG1 THR A 22 3.110 -12.085 3.082 1.00 0.00 H new ATOM 0 HG21 THR A 22 1.697 -11.789 0.120 1.00 0.00 H new ATOM 0 HG22 THR A 22 2.499 -10.327 -0.502 1.00 0.00 H new ATOM 0 HG23 THR A 22 3.360 -11.885 -0.505 1.00 0.00 H new ATOM 305 N PHE A 23 4.980 -8.868 -0.622 1.00 0.00 N ATOM 306 CA PHE A 23 4.835 -7.750 -1.518 1.00 0.00 C ATOM 307 C PHE A 23 3.473 -7.861 -2.192 1.00 0.00 C ATOM 308 O PHE A 23 3.089 -8.946 -2.659 1.00 0.00 O ATOM 309 CB PHE A 23 5.965 -7.778 -2.557 1.00 0.00 C ATOM 310 CG PHE A 23 5.799 -6.808 -3.694 1.00 0.00 C ATOM 311 CD1 PHE A 23 6.081 -5.466 -3.528 1.00 0.00 C ATOM 312 CD2 PHE A 23 5.348 -7.246 -4.931 1.00 0.00 C ATOM 313 CE1 PHE A 23 5.921 -4.583 -4.575 1.00 0.00 C ATOM 314 CE2 PHE A 23 5.186 -6.369 -5.973 1.00 0.00 C ATOM 315 CZ PHE A 23 5.472 -5.037 -5.796 1.00 0.00 C ATOM 0 H PHE A 23 5.583 -9.610 -0.976 1.00 0.00 H new ATOM 0 HA PHE A 23 4.897 -6.806 -0.977 1.00 0.00 H new ATOM 0 HB2 PHE A 23 6.908 -7.568 -2.053 1.00 0.00 H new ATOM 0 HB3 PHE A 23 6.039 -8.786 -2.965 1.00 0.00 H new ATOM 0 HD1 PHE A 23 6.429 -5.106 -2.571 1.00 0.00 H new ATOM 0 HD2 PHE A 23 5.121 -8.292 -5.075 1.00 0.00 H new ATOM 0 HE1 PHE A 23 6.148 -3.536 -4.438 1.00 0.00 H new ATOM 0 HE2 PHE A 23 4.834 -6.725 -6.930 1.00 0.00 H new ATOM 0 HZ PHE A 23 5.345 -4.345 -6.615 1.00 0.00 H new ATOM 325 N VAL A 24 2.738 -6.788 -2.227 1.00 0.00 N ATOM 326 CA VAL A 24 1.423 -6.831 -2.802 1.00 0.00 C ATOM 327 C VAL A 24 1.393 -6.146 -4.159 1.00 0.00 C ATOM 328 O VAL A 24 1.073 -6.780 -5.170 1.00 0.00 O ATOM 329 CB VAL A 24 0.353 -6.215 -1.862 1.00 0.00 C ATOM 330 CG1 VAL A 24 -1.052 -6.499 -2.382 1.00 0.00 C ATOM 331 CG2 VAL A 24 0.512 -6.752 -0.450 1.00 0.00 C ATOM 0 H VAL A 24 3.023 -5.877 -1.867 1.00 0.00 H new ATOM 0 HA VAL A 24 1.175 -7.884 -2.938 1.00 0.00 H new ATOM 0 HB VAL A 24 0.500 -5.135 -1.842 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -1.786 -6.058 -1.707 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -1.167 -6.066 -3.376 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -1.209 -7.576 -2.435 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -0.247 -6.309 0.195 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.394 -7.836 -0.457 1.00 0.00 H new ATOM 0 HG23 VAL A 24 1.503 -6.497 -0.073 1.00 0.00 H new ATOM 341 N CYS A 25 1.753 -4.884 -4.205 1.00 0.00 N ATOM 342 CA CYS A 25 1.674 -4.143 -5.451 1.00 0.00 C ATOM 343 C CYS A 25 2.701 -3.029 -5.529 1.00 0.00 C ATOM 344 O CYS A 25 3.184 -2.530 -4.512 1.00 0.00 O ATOM 345 CB CYS A 25 0.253 -3.597 -5.664 1.00 0.00 C ATOM 346 SG CYS A 25 -0.722 -3.405 -4.125 1.00 0.00 S ATOM 0 H CYS A 25 2.100 -4.351 -3.407 1.00 0.00 H new ATOM 0 HA CYS A 25 1.907 -4.840 -6.256 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.319 -2.629 -6.161 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.283 -4.265 -6.338 1.00 0.00 H new ATOM 351 N GLU A 26 3.052 -2.688 -6.739 1.00 0.00 N ATOM 352 CA GLU A 26 4.001 -1.637 -7.045 1.00 0.00 C ATOM 353 C GLU A 26 3.298 -0.282 -6.943 1.00 0.00 C ATOM 354 O GLU A 26 2.071 -0.190 -7.141 1.00 0.00 O ATOM 355 CB GLU A 26 4.563 -1.888 -8.470 1.00 0.00 C ATOM 356 CG GLU A 26 5.513 -0.829 -9.023 1.00 0.00 C ATOM 357 CD GLU A 26 6.722 -0.624 -8.160 1.00 0.00 C ATOM 358 OE1 GLU A 26 7.709 -1.380 -8.295 1.00 0.00 O ATOM 359 OE2 GLU A 26 6.717 0.294 -7.323 1.00 0.00 O ATOM 0 H GLU A 26 2.677 -3.145 -7.570 1.00 0.00 H new ATOM 0 HA GLU A 26 4.831 -1.635 -6.339 1.00 0.00 H new ATOM 0 HB2 GLU A 26 5.084 -2.846 -8.468 1.00 0.00 H new ATOM 0 HB3 GLU A 26 3.722 -1.984 -9.157 1.00 0.00 H new ATOM 0 HG2 GLU A 26 5.832 -1.121 -10.024 1.00 0.00 H new ATOM 0 HG3 GLU A 26 4.978 0.116 -9.122 1.00 0.00 H new ATOM 366 N GLY A 27 4.076 0.744 -6.642 1.00 0.00 N ATOM 367 CA GLY A 27 3.570 2.069 -6.415 1.00 0.00 C ATOM 368 C GLY A 27 3.032 2.733 -7.654 1.00 0.00 C ATOM 369 O GLY A 27 3.776 3.367 -8.409 1.00 0.00 O ATOM 0 H GLY A 27 5.089 0.669 -6.549 1.00 0.00 H new ATOM 0 HA2 GLY A 27 2.779 2.023 -5.666 1.00 0.00 H new ATOM 0 HA3 GLY A 27 4.367 2.686 -6.000 1.00 0.00 H new ATOM 373 N GLU A 28 1.754 2.591 -7.857 1.00 0.00 N ATOM 374 CA GLU A 28 1.067 3.202 -8.971 1.00 0.00 C ATOM 375 C GLU A 28 0.357 4.457 -8.496 1.00 0.00 C ATOM 376 O GLU A 28 0.426 5.507 -9.126 1.00 0.00 O ATOM 377 CB GLU A 28 0.003 2.212 -9.511 1.00 0.00 C ATOM 378 CG GLU A 28 -0.431 2.430 -10.974 1.00 0.00 C ATOM 379 CD GLU A 28 -1.077 3.782 -11.245 1.00 0.00 C ATOM 380 OE1 GLU A 28 -2.118 4.111 -10.619 1.00 0.00 O ATOM 381 OE2 GLU A 28 -0.568 4.540 -12.095 1.00 0.00 O ATOM 0 H GLU A 28 1.147 2.042 -7.249 1.00 0.00 H new ATOM 0 HA GLU A 28 1.786 3.451 -9.751 1.00 0.00 H new ATOM 0 HB2 GLU A 28 0.394 1.199 -9.414 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -0.881 2.275 -8.876 1.00 0.00 H new ATOM 0 HG2 GLU A 28 0.441 2.322 -11.619 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -1.132 1.644 -11.253 1.00 0.00 H new ATOM 388 N SER A 29 -0.230 4.345 -7.348 1.00 0.00 N ATOM 389 CA SER A 29 -1.208 5.253 -6.863 1.00 0.00 C ATOM 390 C SER A 29 -0.664 6.610 -6.454 1.00 0.00 C ATOM 391 O SER A 29 -0.092 6.775 -5.391 1.00 0.00 O ATOM 392 CB SER A 29 -1.909 4.552 -5.744 1.00 0.00 C ATOM 393 OG SER A 29 -2.213 3.209 -6.155 1.00 0.00 O ATOM 0 H SER A 29 -0.029 3.585 -6.699 1.00 0.00 H new ATOM 0 HA SER A 29 -1.897 5.508 -7.668 1.00 0.00 H new ATOM 0 HB2 SER A 29 -1.280 4.541 -4.854 1.00 0.00 H new ATOM 0 HB3 SER A 29 -2.824 5.082 -5.481 1.00 0.00 H new ATOM 0 HG SER A 29 -2.301 2.637 -5.364 1.00 0.00 H new ATOM 399 N ASP A 30 -0.868 7.574 -7.308 1.00 0.00 N ATOM 400 CA ASP A 30 -0.420 8.927 -7.066 1.00 0.00 C ATOM 401 C ASP A 30 -1.390 9.600 -6.113 1.00 0.00 C ATOM 402 O ASP A 30 -2.595 9.607 -6.360 1.00 0.00 O ATOM 403 CB ASP A 30 -0.358 9.689 -8.393 1.00 0.00 C ATOM 404 CG ASP A 30 -0.162 11.180 -8.232 1.00 0.00 C ATOM 405 OD1 ASP A 30 0.999 11.632 -8.171 1.00 0.00 O ATOM 406 OD2 ASP A 30 -1.167 11.923 -8.202 1.00 0.00 O ATOM 0 H ASP A 30 -1.352 7.448 -8.197 1.00 0.00 H new ATOM 0 HA ASP A 30 0.575 8.921 -6.622 1.00 0.00 H new ATOM 0 HB2 ASP A 30 0.458 9.288 -8.994 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -1.280 9.511 -8.947 1.00 0.00 H new ATOM 411 N PRO A 31 -0.891 10.123 -4.983 1.00 0.00 N ATOM 412 CA PRO A 31 -1.723 10.758 -3.970 1.00 0.00 C ATOM 413 C PRO A 31 -1.950 12.252 -4.222 1.00 0.00 C ATOM 414 O PRO A 31 -2.611 12.929 -3.435 1.00 0.00 O ATOM 415 CB PRO A 31 -0.925 10.542 -2.686 1.00 0.00 C ATOM 416 CG PRO A 31 0.507 10.479 -3.113 1.00 0.00 C ATOM 417 CD PRO A 31 0.530 10.097 -4.578 1.00 0.00 C ATOM 0 HA PRO A 31 -2.728 10.335 -3.950 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -1.089 11.356 -1.980 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -1.227 9.621 -2.186 1.00 0.00 H new ATOM 0 HG2 PRO A 31 0.995 11.442 -2.960 1.00 0.00 H new ATOM 0 HG3 PRO A 31 1.053 9.747 -2.518 1.00 0.00 H new ATOM 0 HD2 PRO A 31 1.124 10.799 -5.163 1.00 0.00 H new ATOM 0 HD3 PRO A 31 0.968 9.110 -4.725 1.00 0.00 H new ATOM 425 N ARG A 32 -1.415 12.756 -5.311 1.00 0.00 N ATOM 426 CA ARG A 32 -1.569 14.154 -5.644 1.00 0.00 C ATOM 427 C ARG A 32 -2.900 14.344 -6.332 1.00 0.00 C ATOM 428 O ARG A 32 -3.668 15.236 -5.989 1.00 0.00 O ATOM 429 CB ARG A 32 -0.409 14.637 -6.510 1.00 0.00 C ATOM 430 CG ARG A 32 0.920 14.627 -5.780 1.00 0.00 C ATOM 431 CD ARG A 32 2.081 14.978 -6.690 1.00 0.00 C ATOM 432 NE ARG A 32 2.061 16.372 -7.147 1.00 0.00 N ATOM 433 CZ ARG A 32 3.107 17.002 -7.715 1.00 0.00 C ATOM 434 NH1 ARG A 32 4.265 16.363 -7.897 1.00 0.00 N ATOM 435 NH2 ARG A 32 2.995 18.266 -8.101 1.00 0.00 N ATOM 0 H ARG A 32 -0.868 12.217 -5.983 1.00 0.00 H new ATOM 0 HA ARG A 32 -1.552 14.756 -4.735 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -0.336 14.005 -7.395 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -0.619 15.649 -6.857 1.00 0.00 H new ATOM 0 HG2 ARG A 32 0.883 15.336 -4.953 1.00 0.00 H new ATOM 0 HG3 ARG A 32 1.086 13.641 -5.347 1.00 0.00 H new ATOM 0 HD2 ARG A 32 3.016 14.789 -6.163 1.00 0.00 H new ATOM 0 HD3 ARG A 32 2.065 14.318 -7.558 1.00 0.00 H new ATOM 0 HE ARG A 32 1.196 16.900 -7.026 1.00 0.00 H new ATOM 0 HH11 ARG A 32 4.362 15.391 -7.605 1.00 0.00 H new ATOM 0 HH12 ARG A 32 5.052 16.847 -8.328 1.00 0.00 H new ATOM 0 HH21 ARG A 32 2.115 18.764 -7.968 1.00 0.00 H new ATOM 0 HH22 ARG A 32 3.789 18.740 -8.531 1.00 0.00 H new ATOM 449 N ASN A 33 -3.177 13.484 -7.275 1.00 0.00 N ATOM 450 CA ASN A 33 -4.460 13.456 -7.931 1.00 0.00 C ATOM 451 C ASN A 33 -5.368 12.582 -7.074 1.00 0.00 C ATOM 452 O ASN A 33 -4.872 11.755 -6.293 1.00 0.00 O ATOM 453 CB ASN A 33 -4.344 12.892 -9.378 1.00 0.00 C ATOM 454 CG ASN A 33 -4.528 11.375 -9.490 1.00 0.00 C ATOM 455 OD1 ASN A 33 -5.636 10.875 -9.754 1.00 0.00 O ATOM 456 ND2 ASN A 33 -3.475 10.643 -9.273 1.00 0.00 N ATOM 0 H ASN A 33 -2.519 12.781 -7.612 1.00 0.00 H new ATOM 0 HA ASN A 33 -4.866 14.463 -8.028 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -5.089 13.382 -10.005 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -3.366 13.156 -9.779 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -3.543 9.626 -9.317 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -2.581 11.086 -9.059 1.00 0.00 H new ATOM 463 N PRO A 34 -6.681 12.744 -7.163 1.00 0.00 N ATOM 464 CA PRO A 34 -7.617 11.984 -6.350 1.00 0.00 C ATOM 465 C PRO A 34 -7.817 10.536 -6.838 1.00 0.00 C ATOM 466 O PRO A 34 -8.958 10.107 -7.097 1.00 0.00 O ATOM 467 CB PRO A 34 -8.916 12.779 -6.486 1.00 0.00 C ATOM 468 CG PRO A 34 -8.828 13.420 -7.823 1.00 0.00 C ATOM 469 CD PRO A 34 -7.374 13.696 -8.055 1.00 0.00 C ATOM 0 HA PRO A 34 -7.261 11.875 -5.326 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -9.788 12.128 -6.415 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -9.009 13.523 -5.695 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -9.229 12.765 -8.597 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -9.409 14.341 -7.853 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -7.099 13.538 -9.098 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -7.120 14.728 -7.812 1.00 0.00 H new ATOM 477 N LYS A 35 -6.743 9.784 -6.954 1.00 0.00 N ATOM 478 CA LYS A 35 -6.854 8.412 -7.370 1.00 0.00 C ATOM 479 C LYS A 35 -7.059 7.513 -6.170 1.00 0.00 C ATOM 480 O LYS A 35 -6.109 7.134 -5.481 1.00 0.00 O ATOM 481 CB LYS A 35 -5.659 7.941 -8.175 1.00 0.00 C ATOM 482 CG LYS A 35 -6.031 6.889 -9.221 1.00 0.00 C ATOM 483 CD LYS A 35 -4.891 5.923 -9.519 1.00 0.00 C ATOM 484 CE LYS A 35 -4.482 5.159 -8.274 1.00 0.00 C ATOM 485 NZ LYS A 35 -3.791 3.885 -8.578 1.00 0.00 N ATOM 0 H LYS A 35 -5.792 10.101 -6.766 1.00 0.00 H new ATOM 0 HA LYS A 35 -7.723 8.353 -8.026 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -5.201 8.796 -8.672 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -4.911 7.527 -7.499 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -6.896 6.326 -8.871 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -6.328 7.389 -10.143 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -5.198 5.222 -10.295 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -4.035 6.475 -9.908 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -3.827 5.786 -7.669 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -5.368 4.951 -7.674 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -3.247 3.578 -7.747 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -4.494 3.158 -8.819 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -3.146 4.023 -9.382 1.00 0.00 H new ATOM 499 N ALA A 36 -8.284 7.199 -5.935 1.00 0.00 N ATOM 500 CA ALA A 36 -8.690 6.345 -4.851 1.00 0.00 C ATOM 501 C ALA A 36 -9.695 5.363 -5.384 1.00 0.00 C ATOM 502 O ALA A 36 -10.483 5.701 -6.277 1.00 0.00 O ATOM 503 CB ALA A 36 -9.289 7.158 -3.710 1.00 0.00 C ATOM 0 H ALA A 36 -9.062 7.534 -6.503 1.00 0.00 H new ATOM 0 HA ALA A 36 -7.823 5.818 -4.451 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -9.588 6.488 -2.904 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -8.547 7.865 -3.339 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -10.161 7.703 -4.071 1.00 0.00 H new ATOM 509 N CYS A 37 -9.691 4.176 -4.868 1.00 0.00 N ATOM 510 CA CYS A 37 -10.558 3.141 -5.376 1.00 0.00 C ATOM 511 C CYS A 37 -11.386 2.553 -4.258 1.00 0.00 C ATOM 512 O CYS A 37 -10.948 2.542 -3.100 1.00 0.00 O ATOM 513 CB CYS A 37 -9.719 2.063 -6.053 1.00 0.00 C ATOM 514 SG CYS A 37 -8.481 2.738 -7.218 1.00 0.00 S ATOM 0 H CYS A 37 -9.096 3.890 -4.090 1.00 0.00 H new ATOM 0 HA CYS A 37 -11.241 3.570 -6.110 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -9.208 1.477 -5.289 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -10.379 1.381 -6.589 1.00 0.00 H new ATOM 519 N THR A 38 -12.585 2.096 -4.593 1.00 0.00 N ATOM 520 CA THR A 38 -13.513 1.491 -3.652 1.00 0.00 C ATOM 521 C THR A 38 -13.057 0.083 -3.202 1.00 0.00 C ATOM 522 O THR A 38 -13.733 -0.922 -3.438 1.00 0.00 O ATOM 523 CB THR A 38 -14.904 1.405 -4.285 1.00 0.00 C ATOM 524 OG1 THR A 38 -14.914 2.188 -5.499 1.00 0.00 O ATOM 525 CG2 THR A 38 -15.961 1.933 -3.329 1.00 0.00 C ATOM 0 H THR A 38 -12.945 2.137 -5.546 1.00 0.00 H new ATOM 0 HA THR A 38 -13.541 2.124 -2.765 1.00 0.00 H new ATOM 0 HB THR A 38 -15.132 0.363 -4.508 1.00 0.00 H new ATOM 0 HG1 THR A 38 -15.801 2.138 -5.913 1.00 0.00 H new ATOM 0 HG21 THR A 38 -16.943 1.863 -3.798 1.00 0.00 H new ATOM 0 HG22 THR A 38 -15.953 1.341 -2.414 1.00 0.00 H new ATOM 0 HG23 THR A 38 -15.747 2.974 -3.089 1.00 0.00 H new ATOM 533 N LEU A 39 -11.908 0.038 -2.596 1.00 0.00 N ATOM 534 CA LEU A 39 -11.353 -1.153 -2.013 1.00 0.00 C ATOM 535 C LEU A 39 -10.774 -0.719 -0.690 1.00 0.00 C ATOM 536 O LEU A 39 -9.666 -1.066 -0.315 1.00 0.00 O ATOM 537 CB LEU A 39 -10.279 -1.783 -2.934 1.00 0.00 C ATOM 538 CG LEU A 39 -9.825 -3.215 -2.570 1.00 0.00 C ATOM 539 CD1 LEU A 39 -11.011 -4.164 -2.518 1.00 0.00 C ATOM 540 CD2 LEU A 39 -8.794 -3.722 -3.565 1.00 0.00 C ATOM 0 H LEU A 39 -11.309 0.856 -2.489 1.00 0.00 H new ATOM 0 HA LEU A 39 -12.108 -1.928 -1.879 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -10.665 -1.794 -3.953 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -9.403 -1.135 -2.932 1.00 0.00 H new ATOM 0 HG LEU A 39 -9.368 -3.179 -1.581 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -10.665 -5.165 -2.260 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -11.720 -3.820 -1.765 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -11.500 -4.189 -3.492 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -8.488 -4.731 -3.290 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -9.228 -3.734 -4.565 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -7.925 -3.064 -3.555 1.00 0.00 H new ATOM 552 N ASN A 40 -11.565 0.087 -0.009 1.00 0.00 N ATOM 553 CA ASN A 40 -11.190 0.710 1.245 1.00 0.00 C ATOM 554 C ASN A 40 -10.946 -0.345 2.291 1.00 0.00 C ATOM 555 O ASN A 40 -11.680 -1.352 2.354 1.00 0.00 O ATOM 556 CB ASN A 40 -12.295 1.658 1.741 1.00 0.00 C ATOM 557 CG ASN A 40 -12.668 2.764 0.760 1.00 0.00 C ATOM 558 OD1 ASN A 40 -12.092 3.858 0.770 1.00 0.00 O ATOM 559 ND2 ASN A 40 -13.645 2.501 -0.083 1.00 0.00 N ATOM 0 H ASN A 40 -12.506 0.332 -0.318 1.00 0.00 H new ATOM 0 HA ASN A 40 -10.279 1.284 1.075 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -13.186 1.071 1.963 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -11.972 2.114 2.677 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -13.946 3.210 -0.752 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -14.101 1.589 -0.067 1.00 0.00 H new ATOM 566 N CYS A 41 -9.933 -0.116 3.105 1.00 0.00 N ATOM 567 CA CYS A 41 -9.537 -1.017 4.164 1.00 0.00 C ATOM 568 C CYS A 41 -9.075 -2.361 3.577 1.00 0.00 C ATOM 569 O CYS A 41 -9.637 -3.423 3.853 1.00 0.00 O ATOM 570 CB CYS A 41 -10.669 -1.168 5.195 1.00 0.00 C ATOM 571 SG CYS A 41 -11.334 0.437 5.831 1.00 0.00 S ATOM 0 H CYS A 41 -9.352 0.720 3.045 1.00 0.00 H new ATOM 0 HA CYS A 41 -8.684 -0.597 4.698 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -11.484 -1.733 4.743 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -10.303 -1.756 6.037 1.00 0.00 H new ATOM 576 N ASP A 42 -8.056 -2.270 2.756 1.00 0.00 N ATOM 577 CA ASP A 42 -7.430 -3.386 2.059 1.00 0.00 C ATOM 578 C ASP A 42 -6.431 -4.060 3.003 1.00 0.00 C ATOM 579 O ASP A 42 -5.359 -3.505 3.304 1.00 0.00 O ATOM 580 CB ASP A 42 -6.710 -2.843 0.799 1.00 0.00 C ATOM 581 CG ASP A 42 -5.968 -3.873 -0.044 1.00 0.00 C ATOM 582 OD1 ASP A 42 -5.865 -5.056 0.356 1.00 0.00 O ATOM 583 OD2 ASP A 42 -5.476 -3.502 -1.148 1.00 0.00 O ATOM 0 H ASP A 42 -7.614 -1.376 2.541 1.00 0.00 H new ATOM 0 HA ASP A 42 -8.176 -4.119 1.753 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -7.449 -2.350 0.167 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -5.998 -2.079 1.113 1.00 0.00 H new ATOM 588 N PRO A 43 -6.752 -5.278 3.466 1.00 0.00 N ATOM 589 CA PRO A 43 -5.944 -6.000 4.448 1.00 0.00 C ATOM 590 C PRO A 43 -4.597 -6.485 3.898 1.00 0.00 C ATOM 591 O PRO A 43 -3.780 -7.053 4.641 1.00 0.00 O ATOM 592 CB PRO A 43 -6.823 -7.205 4.838 1.00 0.00 C ATOM 593 CG PRO A 43 -8.169 -6.926 4.250 1.00 0.00 C ATOM 594 CD PRO A 43 -7.924 -6.063 3.055 1.00 0.00 C ATOM 0 HA PRO A 43 -5.681 -5.351 5.283 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -6.409 -8.135 4.447 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -6.883 -7.313 5.921 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -8.671 -7.851 3.967 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -8.813 -6.422 4.970 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -7.724 -6.654 2.161 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -8.780 -5.427 2.831 1.00 0.00 H new ATOM 602 N ARG A 44 -4.367 -6.284 2.617 1.00 0.00 N ATOM 603 CA ARG A 44 -3.130 -6.686 2.016 1.00 0.00 C ATOM 604 C ARG A 44 -2.066 -5.628 2.185 1.00 0.00 C ATOM 605 O ARG A 44 -0.901 -5.942 2.262 1.00 0.00 O ATOM 606 CB ARG A 44 -3.309 -7.035 0.544 1.00 0.00 C ATOM 607 CG ARG A 44 -3.842 -8.432 0.313 1.00 0.00 C ATOM 608 CD ARG A 44 -2.725 -9.457 0.084 1.00 0.00 C ATOM 609 NE ARG A 44 -1.702 -9.483 1.156 1.00 0.00 N ATOM 610 CZ ARG A 44 -1.633 -10.405 2.138 1.00 0.00 C ATOM 611 NH1 ARG A 44 -2.659 -11.237 2.364 1.00 0.00 N ATOM 612 NH2 ARG A 44 -0.554 -10.456 2.920 1.00 0.00 N ATOM 0 H ARG A 44 -5.028 -5.843 1.977 1.00 0.00 H new ATOM 0 HA ARG A 44 -2.800 -7.585 2.536 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -3.990 -6.316 0.089 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -2.350 -6.932 0.036 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -4.439 -8.736 1.173 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -4.507 -8.425 -0.551 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -3.169 -10.449 -0.005 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -2.236 -9.240 -0.866 1.00 0.00 H new ATOM 0 HE ARG A 44 -0.996 -8.747 1.151 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -3.501 -11.176 1.791 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -2.598 -11.931 3.109 1.00 0.00 H new ATOM 0 HH21 ARG A 44 0.213 -9.800 2.774 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -0.496 -11.151 3.664 1.00 0.00 H new ATOM 626 N ILE A 45 -2.446 -4.388 2.240 1.00 0.00 N ATOM 627 CA ILE A 45 -1.474 -3.358 2.385 1.00 0.00 C ATOM 628 C ILE A 45 -1.359 -2.888 3.834 1.00 0.00 C ATOM 629 O ILE A 45 -2.229 -2.188 4.359 1.00 0.00 O ATOM 630 CB ILE A 45 -1.765 -2.192 1.414 1.00 0.00 C ATOM 631 CG1 ILE A 45 -0.734 -1.051 1.552 1.00 0.00 C ATOM 632 CG2 ILE A 45 -3.203 -1.707 1.538 1.00 0.00 C ATOM 633 CD1 ILE A 45 -1.001 0.153 0.665 1.00 0.00 C ATOM 0 H ILE A 45 -3.414 -4.071 2.187 1.00 0.00 H new ATOM 0 HA ILE A 45 -0.502 -3.772 2.118 1.00 0.00 H new ATOM 0 HB ILE A 45 -1.653 -2.576 0.400 1.00 0.00 H new ATOM 0 HG12 ILE A 45 -0.712 -0.723 2.591 1.00 0.00 H new ATOM 0 HG13 ILE A 45 0.256 -1.444 1.321 1.00 0.00 H new ATOM 0 HG21 ILE A 45 -3.372 -0.887 0.840 1.00 0.00 H new ATOM 0 HG22 ILE A 45 -3.884 -2.526 1.307 1.00 0.00 H new ATOM 0 HG23 ILE A 45 -3.384 -1.361 2.556 1.00 0.00 H new ATOM 0 HD11 ILE A 45 -0.228 0.904 0.828 1.00 0.00 H new ATOM 0 HD12 ILE A 45 -0.992 -0.156 -0.380 1.00 0.00 H new ATOM 0 HD13 ILE A 45 -1.975 0.576 0.910 1.00 0.00 H new ATOM 645 N ALA A 46 -0.290 -3.293 4.480 1.00 0.00 N ATOM 646 CA ALA A 46 -0.048 -2.886 5.848 1.00 0.00 C ATOM 647 C ALA A 46 0.522 -1.490 5.836 1.00 0.00 C ATOM 648 O ALA A 46 0.119 -0.626 6.626 1.00 0.00 O ATOM 649 CB ALA A 46 0.902 -3.852 6.537 1.00 0.00 C ATOM 0 H ALA A 46 0.425 -3.902 4.083 1.00 0.00 H new ATOM 0 HA ALA A 46 -0.984 -2.896 6.407 1.00 0.00 H new ATOM 0 HB1 ALA A 46 1.070 -3.527 7.564 1.00 0.00 H new ATOM 0 HB2 ALA A 46 0.466 -4.851 6.539 1.00 0.00 H new ATOM 0 HB3 ALA A 46 1.852 -3.871 6.003 1.00 0.00 H new ATOM 655 N TYR A 47 1.438 -1.272 4.912 1.00 0.00 N ATOM 656 CA TYR A 47 2.048 0.010 4.705 1.00 0.00 C ATOM 657 C TYR A 47 2.801 -0.013 3.405 1.00 0.00 C ATOM 658 O TYR A 47 2.844 -1.044 2.721 1.00 0.00 O ATOM 659 CB TYR A 47 2.969 0.438 5.886 1.00 0.00 C ATOM 660 CG TYR A 47 4.207 -0.414 6.147 1.00 0.00 C ATOM 661 CD1 TYR A 47 4.114 -1.723 6.615 1.00 0.00 C ATOM 662 CD2 TYR A 47 5.470 0.119 5.952 1.00 0.00 C ATOM 663 CE1 TYR A 47 5.249 -2.470 6.873 1.00 0.00 C ATOM 664 CE2 TYR A 47 6.602 -0.619 6.205 1.00 0.00 C ATOM 665 CZ TYR A 47 6.492 -1.911 6.664 1.00 0.00 C ATOM 666 OH TYR A 47 7.638 -2.646 6.915 1.00 0.00 O ATOM 0 H TYR A 47 1.778 -1.996 4.280 1.00 0.00 H new ATOM 0 HA TYR A 47 1.258 0.760 4.661 1.00 0.00 H new ATOM 0 HB2 TYR A 47 3.295 1.462 5.706 1.00 0.00 H new ATOM 0 HB3 TYR A 47 2.369 0.450 6.796 1.00 0.00 H new ATOM 0 HD1 TYR A 47 3.141 -2.161 6.779 1.00 0.00 H new ATOM 0 HD2 TYR A 47 5.568 1.133 5.594 1.00 0.00 H new ATOM 0 HE1 TYR A 47 5.162 -3.484 7.235 1.00 0.00 H new ATOM 0 HE2 TYR A 47 7.577 -0.184 6.043 1.00 0.00 H new ATOM 0 HH TYR A 47 8.427 -2.101 6.714 1.00 0.00 H new ATOM 676 N GLY A 48 3.346 1.094 3.046 1.00 0.00 N ATOM 677 CA GLY A 48 4.104 1.164 1.841 1.00 0.00 C ATOM 678 C GLY A 48 5.569 1.312 2.129 1.00 0.00 C ATOM 679 O GLY A 48 5.976 2.225 2.855 1.00 0.00 O ATOM 0 H GLY A 48 3.283 1.968 3.568 1.00 0.00 H new ATOM 0 HA2 GLY A 48 3.936 0.264 1.250 1.00 0.00 H new ATOM 0 HA3 GLY A 48 3.762 2.007 1.241 1.00 0.00 H new ATOM 683 N VAL A 49 6.353 0.418 1.587 1.00 0.00 N ATOM 684 CA VAL A 49 7.783 0.444 1.741 1.00 0.00 C ATOM 685 C VAL A 49 8.389 1.165 0.545 1.00 0.00 C ATOM 686 O VAL A 49 8.353 0.668 -0.588 1.00 0.00 O ATOM 687 CB VAL A 49 8.389 -1.002 1.907 1.00 0.00 C ATOM 688 CG1 VAL A 49 9.891 -1.031 1.629 1.00 0.00 C ATOM 689 CG2 VAL A 49 8.142 -1.501 3.313 1.00 0.00 C ATOM 0 H VAL A 49 6.012 -0.358 1.019 1.00 0.00 H new ATOM 0 HA VAL A 49 8.029 0.981 2.657 1.00 0.00 H new ATOM 0 HB VAL A 49 7.896 -1.646 1.179 1.00 0.00 H new ATOM 0 HG11 VAL A 49 10.265 -2.047 1.755 1.00 0.00 H new ATOM 0 HG12 VAL A 49 10.078 -0.700 0.608 1.00 0.00 H new ATOM 0 HG13 VAL A 49 10.403 -0.367 2.325 1.00 0.00 H new ATOM 0 HG21 VAL A 49 8.562 -2.501 3.423 1.00 0.00 H new ATOM 0 HG22 VAL A 49 8.616 -0.827 4.027 1.00 0.00 H new ATOM 0 HG23 VAL A 49 7.069 -1.535 3.504 1.00 0.00 H new ATOM 699 N CYS A 50 8.862 2.349 0.776 1.00 0.00 N ATOM 700 CA CYS A 50 9.480 3.142 -0.250 1.00 0.00 C ATOM 701 C CYS A 50 10.912 2.657 -0.427 1.00 0.00 C ATOM 702 O CYS A 50 11.698 2.692 0.518 1.00 0.00 O ATOM 703 CB CYS A 50 9.429 4.621 0.138 1.00 0.00 C ATOM 704 SG CYS A 50 7.781 5.173 0.755 1.00 0.00 S ATOM 0 H CYS A 50 8.832 2.801 1.690 1.00 0.00 H new ATOM 0 HA CYS A 50 8.950 3.035 -1.196 1.00 0.00 H new ATOM 0 HB2 CYS A 50 10.177 4.811 0.908 1.00 0.00 H new ATOM 0 HB3 CYS A 50 9.703 5.224 -0.728 1.00 0.00 H new ATOM 709 N PRO A 51 11.248 2.143 -1.623 1.00 0.00 N ATOM 710 CA PRO A 51 12.556 1.546 -1.898 1.00 0.00 C ATOM 711 C PRO A 51 13.721 2.497 -1.666 1.00 0.00 C ATOM 712 O PRO A 51 13.701 3.662 -2.091 1.00 0.00 O ATOM 713 CB PRO A 51 12.479 1.147 -3.379 1.00 0.00 C ATOM 714 CG PRO A 51 11.368 1.959 -3.929 1.00 0.00 C ATOM 715 CD PRO A 51 10.388 2.114 -2.812 1.00 0.00 C ATOM 0 HA PRO A 51 12.748 0.711 -1.224 1.00 0.00 H new ATOM 0 HB2 PRO A 51 13.416 1.357 -3.895 1.00 0.00 H new ATOM 0 HB3 PRO A 51 12.284 0.081 -3.492 1.00 0.00 H new ATOM 0 HG2 PRO A 51 11.726 2.929 -4.273 1.00 0.00 H new ATOM 0 HG3 PRO A 51 10.910 1.466 -4.786 1.00 0.00 H new ATOM 0 HD2 PRO A 51 9.804 3.029 -2.911 1.00 0.00 H new ATOM 0 HD3 PRO A 51 9.680 1.286 -2.778 1.00 0.00 H new ATOM 723 N ARG A 52 14.706 2.002 -0.984 1.00 0.00 N ATOM 724 CA ARG A 52 15.914 2.717 -0.723 1.00 0.00 C ATOM 725 C ARG A 52 17.061 1.762 -0.946 1.00 0.00 C ATOM 726 O ARG A 52 17.288 0.845 -0.157 1.00 0.00 O ATOM 727 CB ARG A 52 15.942 3.268 0.699 1.00 0.00 C ATOM 728 CG ARG A 52 17.132 4.178 0.976 1.00 0.00 C ATOM 729 CD ARG A 52 17.240 4.531 2.447 1.00 0.00 C ATOM 730 NE ARG A 52 17.344 3.332 3.287 1.00 0.00 N ATOM 731 CZ ARG A 52 18.484 2.749 3.675 1.00 0.00 C ATOM 732 NH1 ARG A 52 19.657 3.288 3.358 1.00 0.00 N ATOM 733 NH2 ARG A 52 18.447 1.648 4.415 1.00 0.00 N ATOM 0 H ARG A 52 14.691 1.064 -0.583 1.00 0.00 H new ATOM 0 HA ARG A 52 15.989 3.575 -1.391 1.00 0.00 H new ATOM 0 HB2 ARG A 52 15.021 3.821 0.884 1.00 0.00 H new ATOM 0 HB3 ARG A 52 15.960 2.435 1.402 1.00 0.00 H new ATOM 0 HG2 ARG A 52 18.049 3.686 0.652 1.00 0.00 H new ATOM 0 HG3 ARG A 52 17.036 5.091 0.389 1.00 0.00 H new ATOM 0 HD2 ARG A 52 18.113 5.164 2.606 1.00 0.00 H new ATOM 0 HD3 ARG A 52 16.367 5.111 2.747 1.00 0.00 H new ATOM 0 HE ARG A 52 16.472 2.907 3.602 1.00 0.00 H new ATOM 0 HH11 ARG A 52 19.692 4.151 2.816 1.00 0.00 H new ATOM 0 HH12 ARG A 52 20.522 2.838 3.657 1.00 0.00 H new ATOM 0 HH21 ARG A 52 17.550 1.247 4.688 1.00 0.00 H new ATOM 0 HH22 ARG A 52 19.316 1.203 4.711 1.00 0.00 H new ATOM 747 N SER A 53 17.738 1.932 -2.032 1.00 0.00 N ATOM 748 CA SER A 53 18.824 1.067 -2.399 1.00 0.00 C ATOM 749 C SER A 53 20.000 1.913 -2.869 1.00 0.00 C ATOM 750 O SER A 53 20.946 1.383 -3.457 1.00 0.00 O ATOM 751 CB SER A 53 18.350 0.095 -3.485 1.00 0.00 C ATOM 752 OG SER A 53 17.141 -0.555 -3.071 1.00 0.00 O ATOM 753 OXT SER A 53 19.982 3.135 -2.616 1.00 0.00 O ATOM 0 H SER A 53 17.556 2.681 -2.701 1.00 0.00 H new ATOM 0 HA SER A 53 19.154 0.478 -1.543 1.00 0.00 H new ATOM 0 HB2 SER A 53 18.182 0.634 -4.418 1.00 0.00 H new ATOM 0 HB3 SER A 53 19.123 -0.648 -3.681 1.00 0.00 H new ATOM 0 HG SER A 53 16.845 -1.173 -3.772 1.00 0.00 H new TER 759 SER A 53