USER MOD reduce.3.24.130724 H: found=0, std=0, add=227, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 226 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 1 SER H2 : A 1 SER N : A 34 GLY C :(NH2R) USER MOD Single : A 1 SER N :NH3+ -134:sc= 0.558 (180deg=0.00127) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc=-0.000737 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 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 19 SER OG : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= 0.259 K(o=0.26,f=-4.2!) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 3.470 0.443 -1.420 1.00 0.00 N ATOM 2 CA SER A 1 2.810 1.710 -1.793 1.00 0.00 C ATOM 3 C SER A 1 2.145 1.664 -3.179 1.00 0.00 C ATOM 4 O SER A 1 2.702 1.106 -4.130 1.00 0.00 O ATOM 5 CB SER A 1 3.816 2.865 -1.772 1.00 0.00 C ATOM 6 OG SER A 1 4.296 3.059 -0.452 1.00 0.00 O ATOM 0 H1 SER A 1 3.215 0.193 -0.443 1.00 0.00 H new ATOM 0 H3 SER A 1 4.502 0.555 -1.491 1.00 0.00 H new ATOM 0 HA SER A 1 2.026 1.866 -1.052 1.00 0.00 H new ATOM 0 HB2 SER A 1 4.647 2.648 -2.443 1.00 0.00 H new ATOM 0 HB3 SER A 1 3.344 3.778 -2.135 1.00 0.00 H new ATOM 0 HG SER A 1 4.940 3.797 -0.443 1.00 0.00 H new ATOM 12 N GLY A 2 0.974 2.295 -3.311 1.00 0.00 N ATOM 13 CA GLY A 2 0.252 2.471 -4.583 1.00 0.00 C ATOM 14 C GLY A 2 -0.573 3.764 -4.703 1.00 0.00 C ATOM 15 O GLY A 2 -1.145 4.023 -5.763 1.00 0.00 O ATOM 0 H GLY A 2 0.486 2.710 -2.517 1.00 0.00 H new ATOM 0 HA2 GLY A 2 0.976 2.445 -5.398 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.415 1.621 -4.723 1.00 0.00 H new ATOM 19 N SER A 3 -0.649 4.574 -3.640 1.00 0.00 N ATOM 20 CA SER A 3 -1.413 5.828 -3.558 1.00 0.00 C ATOM 21 C SER A 3 -0.723 6.856 -2.638 1.00 0.00 C ATOM 22 O SER A 3 0.325 6.586 -2.046 1.00 0.00 O ATOM 23 CB SER A 3 -2.832 5.507 -3.058 1.00 0.00 C ATOM 24 OG SER A 3 -3.711 6.614 -3.203 1.00 0.00 O ATOM 0 H SER A 3 -0.157 4.364 -2.772 1.00 0.00 H new ATOM 0 HA SER A 3 -1.464 6.280 -4.549 1.00 0.00 H new ATOM 0 HB2 SER A 3 -3.227 4.655 -3.612 1.00 0.00 H new ATOM 0 HB3 SER A 3 -2.789 5.213 -2.009 1.00 0.00 H new ATOM 0 HG SER A 3 -4.602 6.369 -2.876 1.00 0.00 H new ATOM 30 N ASP A 4 -1.331 8.035 -2.497 1.00 0.00 N ATOM 31 CA ASP A 4 -0.976 9.113 -1.560 1.00 0.00 C ATOM 32 C ASP A 4 -2.143 9.484 -0.609 1.00 0.00 C ATOM 33 O ASP A 4 -1.981 10.297 0.302 1.00 0.00 O ATOM 34 CB ASP A 4 -0.487 10.315 -2.384 1.00 0.00 C ATOM 35 CG ASP A 4 0.134 11.432 -1.520 1.00 0.00 C ATOM 36 OD1 ASP A 4 1.158 11.176 -0.841 1.00 0.00 O ATOM 37 OD2 ASP A 4 -0.367 12.581 -1.563 1.00 0.00 O ATOM 0 H ASP A 4 -2.138 8.283 -3.070 1.00 0.00 H new ATOM 0 HA ASP A 4 -0.178 8.772 -0.900 1.00 0.00 H new ATOM 0 HB2 ASP A 4 0.251 9.974 -3.110 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -1.324 10.725 -2.949 1.00 0.00 H new ATOM 42 N GLY A 5 -3.321 8.862 -0.776 1.00 0.00 N ATOM 43 CA GLY A 5 -4.558 9.125 -0.024 1.00 0.00 C ATOM 44 C GLY A 5 -4.650 8.448 1.355 1.00 0.00 C ATOM 45 O GLY A 5 -5.750 8.134 1.815 1.00 0.00 O ATOM 0 H GLY A 5 -3.442 8.127 -1.473 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -4.658 10.202 0.112 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -5.406 8.799 -0.627 1.00 0.00 H new ATOM 49 N GLY A 6 -3.514 8.181 2.002 1.00 0.00 N ATOM 50 CA GLY A 6 -3.392 7.413 3.246 1.00 0.00 C ATOM 51 C GLY A 6 -1.930 7.140 3.622 1.00 0.00 C ATOM 52 O GLY A 6 -1.027 7.884 3.228 1.00 0.00 O ATOM 0 H GLY A 6 -2.611 8.509 1.658 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -3.877 7.958 4.056 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -3.920 6.465 3.138 1.00 0.00 H new ATOM 56 N VAL A 7 -1.689 6.039 4.343 1.00 0.00 N ATOM 57 CA VAL A 7 -0.353 5.554 4.747 1.00 0.00 C ATOM 58 C VAL A 7 -0.072 4.153 4.188 1.00 0.00 C ATOM 59 O VAL A 7 -0.987 3.340 4.042 1.00 0.00 O ATOM 60 CB VAL A 7 -0.219 5.611 6.288 1.00 0.00 C ATOM 61 CG1 VAL A 7 -1.174 4.660 7.026 1.00 0.00 C ATOM 62 CG2 VAL A 7 1.209 5.330 6.765 1.00 0.00 C ATOM 0 H VAL A 7 -2.441 5.436 4.676 1.00 0.00 H new ATOM 0 HA VAL A 7 0.406 6.209 4.319 1.00 0.00 H new ATOM 0 HB VAL A 7 -0.493 6.636 6.537 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -1.023 4.755 8.101 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -2.205 4.916 6.780 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.973 3.633 6.721 1.00 0.00 H new ATOM 0 HG21 VAL A 7 1.246 5.383 7.853 1.00 0.00 H new ATOM 0 HG22 VAL A 7 1.512 4.335 6.439 1.00 0.00 H new ATOM 0 HG23 VAL A 7 1.886 6.072 6.343 1.00 0.00 H new ATOM 72 N CYS A 8 1.198 3.863 3.885 1.00 0.00 N ATOM 73 CA CYS A 8 1.683 2.519 3.563 1.00 0.00 C ATOM 74 C CYS A 8 3.033 2.224 4.258 1.00 0.00 C ATOM 75 O CYS A 8 4.062 2.762 3.838 1.00 0.00 O ATOM 76 CB CYS A 8 1.757 2.287 2.046 1.00 0.00 C ATOM 77 SG CYS A 8 2.147 0.561 1.679 1.00 0.00 S ATOM 0 H CYS A 8 1.931 4.571 3.857 1.00 0.00 H new ATOM 0 HA CYS A 8 0.955 1.809 3.956 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.806 2.555 1.586 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.516 2.937 1.611 1.00 0.00 H new ATOM 82 N PRO A 9 3.059 1.391 5.323 1.00 0.00 N ATOM 83 CA PRO A 9 4.280 0.998 6.042 1.00 0.00 C ATOM 84 C PRO A 9 5.383 0.302 5.216 1.00 0.00 C ATOM 85 O PRO A 9 6.527 0.259 5.675 1.00 0.00 O ATOM 86 CB PRO A 9 3.808 0.062 7.161 1.00 0.00 C ATOM 87 CG PRO A 9 2.371 0.498 7.420 1.00 0.00 C ATOM 88 CD PRO A 9 1.890 0.872 6.022 1.00 0.00 C ATOM 0 HA PRO A 9 4.768 1.912 6.381 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.860 -0.983 6.856 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.424 0.165 8.054 1.00 0.00 H new ATOM 0 HG2 PRO A 9 1.774 -0.304 7.855 1.00 0.00 H new ATOM 0 HG3 PRO A 9 2.319 1.342 8.108 1.00 0.00 H new ATOM 0 HD2 PRO A 9 1.479 0.005 5.505 1.00 0.00 H new ATOM 0 HD3 PRO A 9 1.099 1.620 6.068 1.00 0.00 H new ATOM 96 N LYS A 10 5.065 -0.243 4.026 1.00 0.00 N ATOM 97 CA LYS A 10 5.947 -1.053 3.152 1.00 0.00 C ATOM 98 C LYS A 10 6.648 -2.197 3.910 1.00 0.00 C ATOM 99 O LYS A 10 7.846 -2.146 4.201 1.00 0.00 O ATOM 100 CB LYS A 10 6.941 -0.145 2.396 1.00 0.00 C ATOM 101 CG LYS A 10 6.257 0.772 1.368 1.00 0.00 C ATOM 102 CD LYS A 10 7.257 1.741 0.720 1.00 0.00 C ATOM 103 CE LYS A 10 7.644 2.867 1.690 1.00 0.00 C ATOM 104 NZ LYS A 10 8.582 3.833 1.059 1.00 0.00 N ATOM 0 H LYS A 10 4.135 -0.126 3.623 1.00 0.00 H new ATOM 0 HA LYS A 10 5.316 -1.544 2.411 1.00 0.00 H new ATOM 0 HB2 LYS A 10 7.484 0.467 3.116 1.00 0.00 H new ATOM 0 HB3 LYS A 10 7.677 -0.767 1.887 1.00 0.00 H new ATOM 0 HG2 LYS A 10 5.785 0.165 0.595 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.464 1.339 1.856 1.00 0.00 H new ATOM 0 HD2 LYS A 10 8.151 1.196 0.415 1.00 0.00 H new ATOM 0 HD3 LYS A 10 6.821 2.169 -0.183 1.00 0.00 H new ATOM 0 HE2 LYS A 10 6.746 3.391 2.017 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.105 2.439 2.580 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 8.822 4.580 1.742 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 9.449 3.337 0.769 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 8.132 4.259 0.224 1.00 0.00 H new ATOM 118 N ILE A 11 5.876 -3.239 4.222 1.00 0.00 N ATOM 119 CA ILE A 11 6.260 -4.389 5.066 1.00 0.00 C ATOM 120 C ILE A 11 5.990 -5.739 4.382 1.00 0.00 C ATOM 121 O ILE A 11 5.184 -5.838 3.458 1.00 0.00 O ATOM 122 CB ILE A 11 5.542 -4.311 6.439 1.00 0.00 C ATOM 123 CG1 ILE A 11 4.007 -4.170 6.286 1.00 0.00 C ATOM 124 CG2 ILE A 11 6.142 -3.167 7.274 1.00 0.00 C ATOM 125 CD1 ILE A 11 3.230 -4.329 7.597 1.00 0.00 C ATOM 0 H ILE A 11 4.918 -3.315 3.880 1.00 0.00 H new ATOM 0 HA ILE A 11 7.337 -4.330 5.223 1.00 0.00 H new ATOM 0 HB ILE A 11 5.707 -5.250 6.967 1.00 0.00 H new ATOM 0 HG12 ILE A 11 3.784 -3.192 5.860 1.00 0.00 H new ATOM 0 HG13 ILE A 11 3.654 -4.916 5.574 1.00 0.00 H new ATOM 0 HG21 ILE A 11 5.635 -3.115 8.238 1.00 0.00 H new ATOM 0 HG22 ILE A 11 7.205 -3.351 7.432 1.00 0.00 H new ATOM 0 HG23 ILE A 11 6.012 -2.223 6.745 1.00 0.00 H new ATOM 0 HD11 ILE A 11 2.163 -4.217 7.404 1.00 0.00 H new ATOM 0 HD12 ILE A 11 3.421 -5.317 8.015 1.00 0.00 H new ATOM 0 HD13 ILE A 11 3.553 -3.566 8.306 1.00 0.00 H new ATOM 137 N LEU A 12 6.619 -6.804 4.892 1.00 0.00 N ATOM 138 CA LEU A 12 6.508 -8.204 4.442 1.00 0.00 C ATOM 139 C LEU A 12 5.146 -8.894 4.705 1.00 0.00 C ATOM 140 O LEU A 12 5.061 -10.125 4.744 1.00 0.00 O ATOM 141 CB LEU A 12 7.712 -9.014 4.973 1.00 0.00 C ATOM 142 CG LEU A 12 7.679 -9.460 6.451 1.00 0.00 C ATOM 143 CD1 LEU A 12 8.936 -10.279 6.752 1.00 0.00 C ATOM 144 CD2 LEU A 12 7.634 -8.302 7.452 1.00 0.00 C ATOM 0 H LEU A 12 7.260 -6.710 5.680 1.00 0.00 H new ATOM 0 HA LEU A 12 6.541 -8.177 3.353 1.00 0.00 H new ATOM 0 HB2 LEU A 12 7.815 -9.906 4.355 1.00 0.00 H new ATOM 0 HB3 LEU A 12 8.611 -8.417 4.823 1.00 0.00 H new ATOM 0 HG LEU A 12 6.761 -10.035 6.571 1.00 0.00 H new ATOM 0 HD11 LEU A 12 8.921 -10.598 7.794 1.00 0.00 H new ATOM 0 HD12 LEU A 12 8.963 -11.155 6.104 1.00 0.00 H new ATOM 0 HD13 LEU A 12 9.820 -9.668 6.572 1.00 0.00 H new ATOM 0 HD21 LEU A 12 7.613 -8.699 8.467 1.00 0.00 H new ATOM 0 HD22 LEU A 12 8.518 -7.677 7.325 1.00 0.00 H new ATOM 0 HD23 LEU A 12 6.739 -7.705 7.277 1.00 0.00 H new ATOM 156 N LYS A 13 4.064 -8.126 4.867 1.00 0.00 N ATOM 157 CA LYS A 13 2.677 -8.610 4.900 1.00 0.00 C ATOM 158 C LYS A 13 2.294 -9.194 3.531 1.00 0.00 C ATOM 159 O LYS A 13 2.094 -8.446 2.572 1.00 0.00 O ATOM 160 CB LYS A 13 1.757 -7.453 5.333 1.00 0.00 C ATOM 161 CG LYS A 13 0.290 -7.895 5.486 1.00 0.00 C ATOM 162 CD LYS A 13 -0.629 -6.754 5.958 1.00 0.00 C ATOM 163 CE LYS A 13 -0.351 -6.252 7.385 1.00 0.00 C ATOM 164 NZ LYS A 13 -0.689 -7.267 8.420 1.00 0.00 N ATOM 0 H LYS A 13 4.130 -7.115 4.983 1.00 0.00 H new ATOM 0 HA LYS A 13 2.565 -9.415 5.626 1.00 0.00 H new ATOM 0 HB2 LYS A 13 2.111 -7.046 6.280 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.817 -6.650 4.598 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -0.072 -8.276 4.531 1.00 0.00 H new ATOM 0 HG3 LYS A 13 0.235 -8.718 6.198 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -0.530 -5.917 5.267 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -1.664 -7.092 5.902 1.00 0.00 H new ATOM 0 HE2 LYS A 13 0.702 -5.983 7.474 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -0.928 -5.345 7.567 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -0.484 -6.882 9.364 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -1.699 -7.506 8.355 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -0.120 -8.124 8.265 1.00 0.00 H new ATOM 178 N LYS A 14 2.231 -10.526 3.416 1.00 0.00 N ATOM 179 CA LYS A 14 1.756 -11.237 2.218 1.00 0.00 C ATOM 180 C LYS A 14 0.294 -10.898 1.929 1.00 0.00 C ATOM 181 O LYS A 14 -0.514 -10.738 2.847 1.00 0.00 O ATOM 182 CB LYS A 14 1.902 -12.758 2.386 1.00 0.00 C ATOM 183 CG LYS A 14 3.368 -13.203 2.371 1.00 0.00 C ATOM 184 CD LYS A 14 3.506 -14.717 2.560 1.00 0.00 C ATOM 185 CE LYS A 14 4.989 -15.107 2.517 1.00 0.00 C ATOM 186 NZ LYS A 14 5.178 -16.569 2.698 1.00 0.00 N ATOM 0 H LYS A 14 2.514 -11.155 4.168 1.00 0.00 H new ATOM 0 HA LYS A 14 2.372 -10.912 1.379 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.441 -13.064 3.325 1.00 0.00 H new ATOM 0 HB3 LYS A 14 1.362 -13.264 1.586 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.826 -12.912 1.426 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.912 -12.687 3.162 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.068 -15.016 3.512 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.958 -15.243 1.778 1.00 0.00 H new ATOM 0 HE2 LYS A 14 5.419 -14.800 1.563 1.00 0.00 H new ATOM 0 HE3 LYS A 14 5.529 -14.571 3.297 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 6.193 -16.795 2.663 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.790 -16.858 3.619 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 4.683 -17.080 1.939 1.00 0.00 H new ATOM 200 N CYS A 15 -0.038 -10.840 0.648 1.00 0.00 N ATOM 201 CA CYS A 15 -1.399 -10.573 0.162 1.00 0.00 C ATOM 202 C CYS A 15 -1.769 -11.350 -1.112 1.00 0.00 C ATOM 203 O CYS A 15 -0.909 -11.896 -1.808 1.00 0.00 O ATOM 204 CB CYS A 15 -1.524 -9.068 -0.079 1.00 0.00 C ATOM 205 SG CYS A 15 -0.335 -8.426 -1.284 1.00 0.00 S ATOM 0 H CYS A 15 0.638 -10.979 -0.103 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.099 -10.918 0.923 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.534 -8.846 -0.424 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.388 -8.544 0.867 1.00 0.00 H new ATOM 210 N ARG A 16 -3.066 -11.354 -1.441 1.00 0.00 N ATOM 211 CA ARG A 16 -3.676 -11.821 -2.703 1.00 0.00 C ATOM 212 C ARG A 16 -4.487 -10.718 -3.408 1.00 0.00 C ATOM 213 O ARG A 16 -4.694 -10.810 -4.619 1.00 0.00 O ATOM 214 CB ARG A 16 -4.586 -13.041 -2.437 1.00 0.00 C ATOM 215 CG ARG A 16 -3.928 -14.305 -1.850 1.00 0.00 C ATOM 216 CD ARG A 16 -2.969 -15.038 -2.803 1.00 0.00 C ATOM 217 NE ARG A 16 -1.657 -14.376 -2.859 1.00 0.00 N ATOM 218 CZ ARG A 16 -0.535 -14.786 -3.414 1.00 0.00 C ATOM 219 NH1 ARG A 16 -0.448 -15.904 -4.078 1.00 0.00 N ATOM 220 NH2 ARG A 16 0.532 -14.052 -3.294 1.00 0.00 N ATOM 0 H ARG A 16 -3.771 -11.008 -0.790 1.00 0.00 H new ATOM 0 HA ARG A 16 -2.858 -12.104 -3.365 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -5.378 -12.728 -1.757 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -5.063 -13.316 -3.378 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -3.380 -14.027 -0.950 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -4.713 -14.997 -1.545 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -2.844 -16.069 -2.473 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -3.403 -15.073 -3.802 1.00 0.00 H new ATOM 0 HE ARG A 16 -1.609 -13.466 -2.401 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -1.269 -16.500 -4.184 1.00 0.00 H new ATOM 0 HH12 ARG A 16 0.441 -16.183 -4.492 1.00 0.00 H new ATOM 0 HH21 ARG A 16 0.491 -13.174 -2.776 1.00 0.00 H new ATOM 0 HH22 ARG A 16 1.409 -14.354 -3.717 1.00 0.00 H new ATOM 234 N ARG A 17 -4.930 -9.678 -2.683 1.00 0.00 N ATOM 235 CA ARG A 17 -5.670 -8.502 -3.198 1.00 0.00 C ATOM 236 C ARG A 17 -5.341 -7.240 -2.397 1.00 0.00 C ATOM 237 O ARG A 17 -4.746 -7.319 -1.328 1.00 0.00 O ATOM 238 CB ARG A 17 -7.195 -8.768 -3.224 1.00 0.00 C ATOM 239 CG ARG A 17 -7.796 -9.251 -1.891 1.00 0.00 C ATOM 240 CD ARG A 17 -7.835 -10.784 -1.773 1.00 0.00 C ATOM 241 NE ARG A 17 -7.430 -11.220 -0.427 1.00 0.00 N ATOM 242 CZ ARG A 17 -7.899 -12.204 0.315 1.00 0.00 C ATOM 243 NH1 ARG A 17 -8.833 -13.015 -0.096 1.00 0.00 N ATOM 244 NH2 ARG A 17 -7.416 -12.383 1.506 1.00 0.00 N ATOM 0 H ARG A 17 -4.778 -9.627 -1.676 1.00 0.00 H new ATOM 0 HA ARG A 17 -5.345 -8.333 -4.224 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -7.703 -7.851 -3.523 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -7.405 -9.513 -3.991 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -7.212 -8.843 -1.066 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -8.808 -8.858 -1.791 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -8.841 -11.143 -1.988 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -7.173 -11.227 -2.517 1.00 0.00 H new ATOM 0 HE ARG A 17 -6.674 -10.681 -0.005 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -9.233 -12.902 -1.028 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -9.164 -13.762 0.514 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -6.683 -11.767 1.857 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -7.769 -13.140 2.091 1.00 0.00 H new ATOM 258 N ASP A 18 -5.751 -6.068 -2.874 1.00 0.00 N ATOM 259 CA ASP A 18 -5.447 -4.783 -2.218 1.00 0.00 C ATOM 260 C ASP A 18 -6.130 -4.639 -0.843 1.00 0.00 C ATOM 261 O ASP A 18 -5.648 -3.909 0.026 1.00 0.00 O ATOM 262 CB ASP A 18 -5.850 -3.616 -3.132 1.00 0.00 C ATOM 263 CG ASP A 18 -5.203 -3.699 -4.523 1.00 0.00 C ATOM 264 OD1 ASP A 18 -3.970 -3.900 -4.600 1.00 0.00 O ATOM 265 OD2 ASP A 18 -5.931 -3.571 -5.536 1.00 0.00 O ATOM 0 H ASP A 18 -6.304 -5.974 -3.726 1.00 0.00 H new ATOM 0 HA ASP A 18 -4.371 -4.761 -2.043 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -6.934 -3.603 -3.241 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -5.566 -2.676 -2.660 1.00 0.00 H new ATOM 270 N SER A 19 -7.219 -5.385 -0.623 1.00 0.00 N ATOM 271 CA SER A 19 -7.988 -5.438 0.636 1.00 0.00 C ATOM 272 C SER A 19 -7.203 -6.052 1.804 1.00 0.00 C ATOM 273 O SER A 19 -7.558 -5.860 2.968 1.00 0.00 O ATOM 274 CB SER A 19 -9.271 -6.254 0.432 1.00 0.00 C ATOM 275 OG SER A 19 -10.029 -5.748 -0.658 1.00 0.00 O ATOM 0 H SER A 19 -7.608 -5.994 -1.343 1.00 0.00 H new ATOM 0 HA SER A 19 -8.214 -4.404 0.896 1.00 0.00 H new ATOM 0 HB2 SER A 19 -9.017 -7.298 0.249 1.00 0.00 H new ATOM 0 HB3 SER A 19 -9.872 -6.227 1.341 1.00 0.00 H new ATOM 0 HG SER A 19 -10.841 -6.285 -0.769 1.00 0.00 H new ATOM 281 N ASP A 20 -6.121 -6.777 1.505 1.00 0.00 N ATOM 282 CA ASP A 20 -5.176 -7.340 2.480 1.00 0.00 C ATOM 283 C ASP A 20 -4.239 -6.292 3.113 1.00 0.00 C ATOM 284 O ASP A 20 -3.593 -6.589 4.123 1.00 0.00 O ATOM 285 CB ASP A 20 -4.306 -8.378 1.753 1.00 0.00 C ATOM 286 CG ASP A 20 -5.066 -9.646 1.363 1.00 0.00 C ATOM 287 OD1 ASP A 20 -5.779 -10.236 2.206 1.00 0.00 O ATOM 288 OD2 ASP A 20 -4.931 -10.091 0.201 1.00 0.00 O ATOM 0 H ASP A 20 -5.868 -6.997 0.542 1.00 0.00 H new ATOM 0 HA ASP A 20 -5.767 -7.771 3.288 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -3.887 -7.924 0.855 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -3.467 -8.650 2.394 1.00 0.00 H new ATOM 293 N CYS A 21 -4.159 -5.079 2.553 1.00 0.00 N ATOM 294 CA CYS A 21 -3.129 -4.087 2.883 1.00 0.00 C ATOM 295 C CYS A 21 -3.666 -2.767 3.503 1.00 0.00 C ATOM 296 O CYS A 21 -4.842 -2.431 3.318 1.00 0.00 O ATOM 297 CB CYS A 21 -2.336 -3.812 1.599 1.00 0.00 C ATOM 298 SG CYS A 21 -1.634 -5.272 0.782 1.00 0.00 S ATOM 0 H CYS A 21 -4.819 -4.754 1.846 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.500 -4.505 3.669 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.990 -3.302 0.892 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.524 -3.125 1.835 1.00 0.00 H new ATOM 303 N PRO A 22 -2.812 -1.997 4.218 1.00 0.00 N ATOM 304 CA PRO A 22 -3.113 -0.648 4.730 1.00 0.00 C ATOM 305 C PRO A 22 -3.558 0.394 3.683 1.00 0.00 C ATOM 306 O PRO A 22 -3.422 0.192 2.476 1.00 0.00 O ATOM 307 CB PRO A 22 -1.835 -0.184 5.441 1.00 0.00 C ATOM 308 CG PRO A 22 -1.196 -1.492 5.896 1.00 0.00 C ATOM 309 CD PRO A 22 -1.530 -2.446 4.755 1.00 0.00 C ATOM 0 HA PRO A 22 -3.982 -0.721 5.383 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -1.180 0.372 4.770 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -2.058 0.470 6.284 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -0.120 -1.389 6.035 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -1.609 -1.835 6.844 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -0.756 -2.423 3.988 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -1.595 -3.474 5.112 1.00 0.00 H new ATOM 317 N GLY A 23 -4.053 1.538 4.169 1.00 0.00 N ATOM 318 CA GLY A 23 -4.725 2.629 3.440 1.00 0.00 C ATOM 319 C GLY A 23 -4.224 2.948 2.025 1.00 0.00 C ATOM 320 O GLY A 23 -4.968 2.795 1.053 1.00 0.00 O ATOM 0 H GLY A 23 -3.990 1.745 5.166 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -5.786 2.387 3.375 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.641 3.536 4.039 1.00 0.00 H new ATOM 324 N ALA A 24 -2.982 3.427 1.904 1.00 0.00 N ATOM 325 CA ALA A 24 -2.354 3.808 0.631 1.00 0.00 C ATOM 326 C ALA A 24 -1.505 2.692 -0.009 1.00 0.00 C ATOM 327 O ALA A 24 -0.886 2.907 -1.057 1.00 0.00 O ATOM 328 CB ALA A 24 -1.528 5.081 0.846 1.00 0.00 C ATOM 0 H ALA A 24 -2.369 3.565 2.707 1.00 0.00 H new ATOM 0 HA ALA A 24 -3.155 3.993 -0.084 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -1.058 5.372 -0.093 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -2.180 5.884 1.190 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.758 4.893 1.594 1.00 0.00 H new ATOM 334 N CYS A 25 -1.446 1.507 0.606 1.00 0.00 N ATOM 335 CA CYS A 25 -0.835 0.341 -0.017 1.00 0.00 C ATOM 336 C CYS A 25 -1.731 -0.267 -1.114 1.00 0.00 C ATOM 337 O CYS A 25 -2.930 0.007 -1.226 1.00 0.00 O ATOM 338 CB CYS A 25 -0.547 -0.749 1.028 1.00 0.00 C ATOM 339 SG CYS A 25 0.534 -0.408 2.438 1.00 0.00 S ATOM 0 H CYS A 25 -1.818 1.335 1.540 1.00 0.00 H new ATOM 0 HA CYS A 25 0.094 0.687 -0.469 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.508 -1.071 1.430 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.123 -1.600 0.496 1.00 0.00 H new ATOM 344 N ILE A 26 -1.125 -1.169 -1.874 1.00 0.00 N ATOM 345 CA ILE A 26 -1.695 -2.109 -2.840 1.00 0.00 C ATOM 346 C ILE A 26 -1.014 -3.467 -2.634 1.00 0.00 C ATOM 347 O ILE A 26 0.042 -3.552 -1.998 1.00 0.00 O ATOM 348 CB ILE A 26 -1.482 -1.619 -4.295 1.00 0.00 C ATOM 349 CG1 ILE A 26 0.003 -1.295 -4.584 1.00 0.00 C ATOM 350 CG2 ILE A 26 -2.411 -0.425 -4.577 1.00 0.00 C ATOM 351 CD1 ILE A 26 0.346 -1.164 -6.071 1.00 0.00 C ATOM 0 H ILE A 26 -0.112 -1.274 -1.826 1.00 0.00 H new ATOM 0 HA ILE A 26 -2.770 -2.189 -2.680 1.00 0.00 H new ATOM 0 HB ILE A 26 -1.745 -2.425 -4.980 1.00 0.00 H new ATOM 0 HG12 ILE A 26 0.263 -0.364 -4.081 1.00 0.00 H new ATOM 0 HG13 ILE A 26 0.624 -2.078 -4.148 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -2.261 -0.081 -5.600 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -3.449 -0.732 -4.446 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -2.183 0.385 -3.885 1.00 0.00 H new ATOM 0 HD11 ILE A 26 1.406 -0.936 -6.181 1.00 0.00 H new ATOM 0 HD12 ILE A 26 0.121 -2.101 -6.580 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -0.245 -0.361 -6.511 1.00 0.00 H new ATOM 363 N CYS A 27 -1.586 -4.528 -3.192 1.00 0.00 N ATOM 364 CA CYS A 27 -0.911 -5.815 -3.286 1.00 0.00 C ATOM 365 C CYS A 27 -0.002 -5.795 -4.523 1.00 0.00 C ATOM 366 O CYS A 27 -0.470 -5.868 -5.664 1.00 0.00 O ATOM 367 CB CYS A 27 -1.944 -6.939 -3.304 1.00 0.00 C ATOM 368 SG CYS A 27 -1.227 -8.585 -3.105 1.00 0.00 S ATOM 0 H CYS A 27 -2.525 -4.520 -3.590 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.279 -6.000 -2.418 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.668 -6.769 -2.507 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.492 -6.902 -4.245 1.00 0.00 H new ATOM 373 N ARG A 28 1.299 -5.590 -4.292 1.00 0.00 N ATOM 374 CA ARG A 28 2.341 -5.432 -5.316 1.00 0.00 C ATOM 375 C ARG A 28 2.528 -6.738 -6.110 1.00 0.00 C ATOM 376 O ARG A 28 2.053 -7.809 -5.726 1.00 0.00 O ATOM 377 CB ARG A 28 3.660 -5.005 -4.636 1.00 0.00 C ATOM 378 CG ARG A 28 3.598 -3.696 -3.822 1.00 0.00 C ATOM 379 CD ARG A 28 3.532 -2.419 -4.670 1.00 0.00 C ATOM 380 NE ARG A 28 4.797 -2.163 -5.385 1.00 0.00 N ATOM 381 CZ ARG A 28 5.116 -1.099 -6.100 1.00 0.00 C ATOM 382 NH1 ARG A 28 4.382 -0.024 -6.132 1.00 0.00 N ATOM 383 NH2 ARG A 28 6.207 -1.093 -6.810 1.00 0.00 N ATOM 0 H ARG A 28 1.672 -5.527 -3.345 1.00 0.00 H new ATOM 0 HA ARG A 28 2.038 -4.660 -6.023 1.00 0.00 H new ATOM 0 HB2 ARG A 28 3.983 -5.808 -3.974 1.00 0.00 H new ATOM 0 HB3 ARG A 28 4.426 -4.898 -5.404 1.00 0.00 H new ATOM 0 HG2 ARG A 28 2.725 -3.730 -3.171 1.00 0.00 H new ATOM 0 HG3 ARG A 28 4.475 -3.643 -3.177 1.00 0.00 H new ATOM 0 HD2 ARG A 28 2.719 -2.505 -5.391 1.00 0.00 H new ATOM 0 HD3 ARG A 28 3.300 -1.569 -4.028 1.00 0.00 H new ATOM 0 HE ARG A 28 5.507 -2.892 -5.320 1.00 0.00 H new ATOM 0 HH11 ARG A 28 3.519 0.021 -5.590 1.00 0.00 H new ATOM 0 HH12 ARG A 28 4.670 0.773 -6.700 1.00 0.00 H new ATOM 0 HH21 ARG A 28 6.817 -1.911 -6.815 1.00 0.00 H new ATOM 0 HH22 ARG A 28 6.452 -0.271 -7.362 1.00 0.00 H new ATOM 397 N GLY A 29 3.285 -6.658 -7.201 1.00 0.00 N ATOM 398 CA GLY A 29 3.498 -7.760 -8.156 1.00 0.00 C ATOM 399 C GLY A 29 4.306 -8.939 -7.594 1.00 0.00 C ATOM 400 O GLY A 29 4.269 -10.040 -8.146 1.00 0.00 O ATOM 0 H GLY A 29 3.783 -5.806 -7.459 1.00 0.00 H new ATOM 0 HA2 GLY A 29 2.528 -8.127 -8.491 1.00 0.00 H new ATOM 0 HA3 GLY A 29 4.012 -7.369 -9.034 1.00 0.00 H new ATOM 404 N ASN A 30 5.012 -8.722 -6.481 1.00 0.00 N ATOM 405 CA ASN A 30 5.740 -9.748 -5.724 1.00 0.00 C ATOM 406 C ASN A 30 4.850 -10.611 -4.793 1.00 0.00 C ATOM 407 O ASN A 30 5.334 -11.606 -4.251 1.00 0.00 O ATOM 408 CB ASN A 30 6.896 -9.075 -4.954 1.00 0.00 C ATOM 409 CG ASN A 30 6.470 -8.178 -3.798 1.00 0.00 C ATOM 410 OD1 ASN A 30 5.298 -7.934 -3.550 1.00 0.00 O ATOM 411 ND2 ASN A 30 7.411 -7.659 -3.050 1.00 0.00 N ATOM 0 H ASN A 30 5.096 -7.794 -6.066 1.00 0.00 H new ATOM 0 HA ASN A 30 6.137 -10.462 -6.445 1.00 0.00 H new ATOM 0 HB2 ASN A 30 7.554 -9.853 -4.566 1.00 0.00 H new ATOM 0 HB3 ASN A 30 7.482 -8.482 -5.656 1.00 0.00 H new ATOM 0 HD21 ASN A 30 7.164 -7.055 -2.266 1.00 0.00 H new ATOM 0 HD22 ASN A 30 8.391 -7.859 -3.251 1.00 0.00 H new ATOM 418 N GLY A 31 3.571 -10.258 -4.598 1.00 0.00 N ATOM 419 CA GLY A 31 2.632 -10.968 -3.715 1.00 0.00 C ATOM 420 C GLY A 31 2.590 -10.468 -2.260 1.00 0.00 C ATOM 421 O GLY A 31 2.069 -11.168 -1.390 1.00 0.00 O ATOM 0 H GLY A 31 3.150 -9.452 -5.060 1.00 0.00 H new ATOM 0 HA2 GLY A 31 1.631 -10.888 -4.138 1.00 0.00 H new ATOM 0 HA3 GLY A 31 2.893 -12.026 -3.711 1.00 0.00 H new ATOM 425 N TYR A 32 3.127 -9.277 -1.982 1.00 0.00 N ATOM 426 CA TYR A 32 3.117 -8.622 -0.666 1.00 0.00 C ATOM 427 C TYR A 32 2.612 -7.169 -0.769 1.00 0.00 C ATOM 428 O TYR A 32 2.539 -6.585 -1.853 1.00 0.00 O ATOM 429 CB TYR A 32 4.529 -8.624 -0.064 1.00 0.00 C ATOM 430 CG TYR A 32 5.236 -9.956 0.134 1.00 0.00 C ATOM 431 CD1 TYR A 32 5.820 -10.636 -0.952 1.00 0.00 C ATOM 432 CD2 TYR A 32 5.418 -10.451 1.435 1.00 0.00 C ATOM 433 CE1 TYR A 32 6.562 -11.816 -0.739 1.00 0.00 C ATOM 434 CE2 TYR A 32 6.190 -11.606 1.664 1.00 0.00 C ATOM 435 CZ TYR A 32 6.752 -12.302 0.573 1.00 0.00 C ATOM 436 OH TYR A 32 7.472 -13.435 0.796 1.00 0.00 O ATOM 0 H TYR A 32 3.599 -8.719 -2.693 1.00 0.00 H new ATOM 0 HA TYR A 32 2.440 -9.182 -0.022 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.161 -8.006 -0.701 1.00 0.00 H new ATOM 0 HB3 TYR A 32 4.475 -8.131 0.906 1.00 0.00 H new ATOM 0 HD1 TYR A 32 5.699 -10.252 -1.954 1.00 0.00 H new ATOM 0 HD2 TYR A 32 4.961 -9.940 2.270 1.00 0.00 H new ATOM 0 HE1 TYR A 32 6.985 -12.348 -1.579 1.00 0.00 H new ATOM 0 HE2 TYR A 32 6.352 -11.958 2.672 1.00 0.00 H new ATOM 0 HH TYR A 32 7.501 -13.620 1.758 1.00 0.00 H new ATOM 446 N CYS A 33 2.260 -6.566 0.367 1.00 0.00 N ATOM 447 CA CYS A 33 1.816 -5.178 0.439 1.00 0.00 C ATOM 448 C CYS A 33 2.958 -4.171 0.173 1.00 0.00 C ATOM 449 O CYS A 33 4.106 -4.384 0.572 1.00 0.00 O ATOM 450 CB CYS A 33 1.193 -4.943 1.823 1.00 0.00 C ATOM 451 SG CYS A 33 -0.282 -5.948 2.146 1.00 0.00 S ATOM 0 H CYS A 33 2.276 -7.035 1.272 1.00 0.00 H new ATOM 0 HA CYS A 33 1.079 -5.008 -0.346 1.00 0.00 H new ATOM 0 HB2 CYS A 33 1.940 -5.156 2.588 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.931 -3.889 1.918 1.00 0.00 H new ATOM 456 N GLY A 34 2.632 -3.036 -0.449 1.00 0.00 N ATOM 457 CA GLY A 34 3.545 -1.908 -0.685 1.00 0.00 C ATOM 458 C GLY A 34 2.817 -0.715 -1.309 1.00 0.00 C ATOM 459 O GLY A 34 1.648 -0.835 -1.667 1.00 0.00 O ATOM 0 H GLY A 34 1.695 -2.868 -0.816 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.001 -1.605 0.258 1.00 0.00 H new ATOM 0 HA3 GLY A 34 4.354 -2.226 -1.342 1.00 0.00 H new TER 463 GLY A 34