USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=7 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 H1 : A 1 SER N : A 34 GLY C :(NH2R) USER MOD NoAdj-H: A 1 SER H2 : A 1 SER N : A 34 GLY C :(NH2R) USER MOD Set 1.1: A 14 LYS NZ :NH3+ 147:sc= -0.0365 (180deg=-0.442) USER MOD Set 1.2: A 32 TYR OH : rot 150:sc= 0 USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= -0.0141 USER MOD Single : A 10 LYS NZ :NH3+ 162:sc= -0.0362 (180deg=-0.431) USER MOD Single : A 13 LYS NZ :NH3+ -166:sc= -0.652 (180deg=-1.03) USER MOD Single : A 19 SER OG : rot 180:sc= 0.00792 USER MOD Single : A 30 ASN : amide:sc= -1.36 K(o=-1.4,f=-8.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 2.935 11.174 1.656 1.00 0.00 N ATOM 2 CA SER A 1 3.854 11.434 2.792 1.00 0.00 C ATOM 3 C SER A 1 3.062 12.150 3.893 1.00 0.00 C ATOM 4 O SER A 1 2.199 12.963 3.623 1.00 0.00 O ATOM 5 CB SER A 1 5.017 12.314 2.289 1.00 0.00 C ATOM 6 OG SER A 1 4.396 13.469 1.741 1.00 0.00 O ATOM 0 H3 SER A 1 3.452 10.688 0.896 1.00 0.00 H new ATOM 0 HA SER A 1 4.264 10.507 3.194 1.00 0.00 H new ATOM 0 HB2 SER A 1 5.692 12.578 3.103 1.00 0.00 H new ATOM 0 HB3 SER A 1 5.611 11.792 1.539 1.00 0.00 H new ATOM 0 HG SER A 1 5.083 14.079 1.400 1.00 0.00 H new ATOM 12 N GLY A 2 3.402 11.808 5.104 1.00 0.00 N ATOM 13 CA GLY A 2 2.746 12.394 6.312 1.00 0.00 C ATOM 14 C GLY A 2 3.651 13.458 6.937 1.00 0.00 C ATOM 15 O GLY A 2 4.054 14.391 6.270 1.00 0.00 O ATOM 0 H GLY A 2 4.130 11.125 5.315 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.788 12.836 6.037 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.538 11.609 7.039 1.00 0.00 H new ATOM 19 N SER A 3 3.938 13.276 8.203 1.00 0.00 N ATOM 20 CA SER A 3 4.814 14.233 8.955 1.00 0.00 C ATOM 21 C SER A 3 5.722 13.487 9.937 1.00 0.00 C ATOM 22 O SER A 3 6.702 14.024 10.417 1.00 0.00 O ATOM 23 CB SER A 3 3.927 15.229 9.723 1.00 0.00 C ATOM 24 OG SER A 3 3.174 15.889 8.716 1.00 0.00 O ATOM 0 H SER A 3 3.597 12.491 8.758 1.00 0.00 H new ATOM 0 HA SER A 3 5.446 14.765 8.244 1.00 0.00 H new ATOM 0 HB2 SER A 3 3.277 14.716 10.432 1.00 0.00 H new ATOM 0 HB3 SER A 3 4.528 15.935 10.295 1.00 0.00 H new ATOM 0 HG SER A 3 2.577 16.546 9.132 1.00 0.00 H new ATOM 30 N ASP A 4 5.354 12.263 10.196 1.00 0.00 N ATOM 31 CA ASP A 4 6.123 11.386 11.133 1.00 0.00 C ATOM 32 C ASP A 4 7.409 10.900 10.450 1.00 0.00 C ATOM 33 O ASP A 4 8.408 10.647 11.097 1.00 0.00 O ATOM 34 CB ASP A 4 5.239 10.192 11.518 1.00 0.00 C ATOM 35 CG ASP A 4 3.939 10.711 12.157 1.00 0.00 C ATOM 36 OD1 ASP A 4 3.032 10.993 11.389 1.00 0.00 O ATOM 37 OD2 ASP A 4 3.924 10.799 13.374 1.00 0.00 O ATOM 0 H ASP A 4 4.531 11.820 9.788 1.00 0.00 H new ATOM 0 HA ASP A 4 6.399 11.942 12.029 1.00 0.00 H new ATOM 0 HB2 ASP A 4 5.011 9.593 10.636 1.00 0.00 H new ATOM 0 HB3 ASP A 4 5.768 9.543 12.216 1.00 0.00 H new ATOM 42 N GLY A 5 7.321 10.790 9.150 1.00 0.00 N ATOM 43 CA GLY A 5 8.468 10.333 8.313 1.00 0.00 C ATOM 44 C GLY A 5 8.223 10.815 6.882 1.00 0.00 C ATOM 45 O GLY A 5 9.026 11.536 6.321 1.00 0.00 O ATOM 0 H GLY A 5 6.476 11.005 8.620 1.00 0.00 H new ATOM 0 HA2 GLY A 5 9.405 10.736 8.697 1.00 0.00 H new ATOM 0 HA3 GLY A 5 8.553 9.247 8.341 1.00 0.00 H new ATOM 49 N GLY A 6 7.106 10.391 6.346 1.00 0.00 N ATOM 50 CA GLY A 6 6.707 10.767 4.955 1.00 0.00 C ATOM 51 C GLY A 6 7.797 10.457 3.924 1.00 0.00 C ATOM 52 O GLY A 6 8.097 11.274 3.074 1.00 0.00 O ATOM 0 H GLY A 6 6.439 9.786 6.826 1.00 0.00 H new ATOM 0 HA2 GLY A 6 5.796 10.233 4.686 1.00 0.00 H new ATOM 0 HA3 GLY A 6 6.474 11.831 4.923 1.00 0.00 H new ATOM 56 N VAL A 7 8.353 9.277 4.038 1.00 0.00 N ATOM 57 CA VAL A 7 9.436 8.828 3.103 1.00 0.00 C ATOM 58 C VAL A 7 8.776 8.072 1.929 1.00 0.00 C ATOM 59 O VAL A 7 9.222 7.025 1.501 1.00 0.00 O ATOM 60 CB VAL A 7 10.407 7.914 3.903 1.00 0.00 C ATOM 61 CG1 VAL A 7 11.689 7.614 3.084 1.00 0.00 C ATOM 62 CG2 VAL A 7 10.818 8.590 5.234 1.00 0.00 C ATOM 0 H VAL A 7 8.099 8.593 4.751 1.00 0.00 H new ATOM 0 HA VAL A 7 10.002 9.666 2.696 1.00 0.00 H new ATOM 0 HB VAL A 7 9.882 6.981 4.108 1.00 0.00 H new ATOM 0 HG11 VAL A 7 12.351 6.973 3.666 1.00 0.00 H new ATOM 0 HG12 VAL A 7 11.418 7.109 2.157 1.00 0.00 H new ATOM 0 HG13 VAL A 7 12.200 8.549 2.853 1.00 0.00 H new ATOM 0 HG21 VAL A 7 11.497 7.935 5.780 1.00 0.00 H new ATOM 0 HG22 VAL A 7 11.317 9.536 5.023 1.00 0.00 H new ATOM 0 HG23 VAL A 7 9.929 8.775 5.838 1.00 0.00 H new ATOM 72 N CYS A 8 7.707 8.653 1.447 1.00 0.00 N ATOM 73 CA CYS A 8 6.941 8.059 0.308 1.00 0.00 C ATOM 74 C CYS A 8 7.406 8.676 -1.029 1.00 0.00 C ATOM 75 O CYS A 8 7.662 9.864 -1.074 1.00 0.00 O ATOM 76 CB CYS A 8 5.454 8.342 0.523 1.00 0.00 C ATOM 77 SG CYS A 8 4.292 7.580 -0.635 1.00 0.00 S ATOM 0 H CYS A 8 7.325 9.530 1.801 1.00 0.00 H new ATOM 0 HA CYS A 8 7.115 6.984 0.268 1.00 0.00 H new ATOM 0 HB2 CYS A 8 5.190 8.017 1.529 1.00 0.00 H new ATOM 0 HB3 CYS A 8 5.307 9.421 0.488 1.00 0.00 H new ATOM 82 N PRO A 9 7.509 7.883 -2.078 1.00 0.00 N ATOM 83 CA PRO A 9 7.775 8.402 -3.453 1.00 0.00 C ATOM 84 C PRO A 9 6.579 9.221 -3.967 1.00 0.00 C ATOM 85 O PRO A 9 5.540 9.274 -3.336 1.00 0.00 O ATOM 86 CB PRO A 9 8.048 7.171 -4.319 1.00 0.00 C ATOM 87 CG PRO A 9 7.645 5.939 -3.495 1.00 0.00 C ATOM 88 CD PRO A 9 7.383 6.395 -2.051 1.00 0.00 C ATOM 0 HA PRO A 9 8.627 9.081 -3.475 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.476 7.218 -5.246 1.00 0.00 H new ATOM 0 HB3 PRO A 9 9.101 7.121 -4.596 1.00 0.00 H new ATOM 0 HG2 PRO A 9 6.753 5.475 -3.915 1.00 0.00 H new ATOM 0 HG3 PRO A 9 8.436 5.189 -3.520 1.00 0.00 H new ATOM 0 HD2 PRO A 9 6.391 6.090 -1.716 1.00 0.00 H new ATOM 0 HD3 PRO A 9 8.102 5.952 -1.362 1.00 0.00 H new ATOM 96 N LYS A 10 6.776 9.835 -5.105 1.00 0.00 N ATOM 97 CA LYS A 10 5.704 10.670 -5.730 1.00 0.00 C ATOM 98 C LYS A 10 4.923 9.828 -6.750 1.00 0.00 C ATOM 99 O LYS A 10 5.302 9.727 -7.902 1.00 0.00 O ATOM 100 CB LYS A 10 6.370 11.884 -6.415 1.00 0.00 C ATOM 101 CG LYS A 10 7.133 12.715 -5.358 1.00 0.00 C ATOM 102 CD LYS A 10 7.786 13.935 -6.042 1.00 0.00 C ATOM 103 CE LYS A 10 8.552 14.771 -5.000 1.00 0.00 C ATOM 104 NZ LYS A 10 9.642 13.960 -4.385 1.00 0.00 N ATOM 0 H LYS A 10 7.646 9.793 -5.636 1.00 0.00 H new ATOM 0 HA LYS A 10 5.003 11.022 -4.973 1.00 0.00 H new ATOM 0 HB2 LYS A 10 7.055 11.546 -7.192 1.00 0.00 H new ATOM 0 HB3 LYS A 10 5.614 12.500 -6.902 1.00 0.00 H new ATOM 0 HG2 LYS A 10 6.450 13.045 -4.576 1.00 0.00 H new ATOM 0 HG3 LYS A 10 7.895 12.102 -4.878 1.00 0.00 H new ATOM 0 HD2 LYS A 10 8.466 13.603 -6.826 1.00 0.00 H new ATOM 0 HD3 LYS A 10 7.022 14.547 -6.521 1.00 0.00 H new ATOM 0 HE2 LYS A 10 8.973 15.658 -5.474 1.00 0.00 H new ATOM 0 HE3 LYS A 10 7.866 15.117 -4.227 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 10.329 14.592 -3.927 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 9.238 13.316 -3.675 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 10.121 13.405 -5.123 1.00 0.00 H new ATOM 118 N ILE A 11 3.850 9.243 -6.279 1.00 0.00 N ATOM 119 CA ILE A 11 2.979 8.389 -7.144 1.00 0.00 C ATOM 120 C ILE A 11 1.501 8.731 -6.916 1.00 0.00 C ATOM 121 O ILE A 11 1.112 9.122 -5.832 1.00 0.00 O ATOM 122 CB ILE A 11 3.225 6.877 -6.822 1.00 0.00 C ATOM 123 CG1 ILE A 11 2.766 6.417 -5.393 1.00 0.00 C ATOM 124 CG2 ILE A 11 4.719 6.528 -7.039 1.00 0.00 C ATOM 125 CD1 ILE A 11 3.490 7.118 -4.223 1.00 0.00 C ATOM 0 H ILE A 11 3.535 9.323 -5.312 1.00 0.00 H new ATOM 0 HA ILE A 11 3.229 8.581 -8.187 1.00 0.00 H new ATOM 0 HB ILE A 11 2.591 6.326 -7.517 1.00 0.00 H new ATOM 0 HG12 ILE A 11 1.695 6.593 -5.297 1.00 0.00 H new ATOM 0 HG13 ILE A 11 2.921 5.342 -5.306 1.00 0.00 H new ATOM 0 HG21 ILE A 11 4.883 5.474 -6.813 1.00 0.00 H new ATOM 0 HG22 ILE A 11 4.991 6.723 -8.076 1.00 0.00 H new ATOM 0 HG23 ILE A 11 5.335 7.140 -6.381 1.00 0.00 H new ATOM 0 HD11 ILE A 11 3.107 6.736 -3.277 1.00 0.00 H new ATOM 0 HD12 ILE A 11 4.560 6.921 -4.287 1.00 0.00 H new ATOM 0 HD13 ILE A 11 3.315 8.192 -4.278 1.00 0.00 H new ATOM 137 N LEU A 12 0.730 8.564 -7.961 1.00 0.00 N ATOM 138 CA LEU A 12 -0.736 8.851 -7.914 1.00 0.00 C ATOM 139 C LEU A 12 -1.521 7.529 -7.864 1.00 0.00 C ATOM 140 O LEU A 12 -2.453 7.304 -8.613 1.00 0.00 O ATOM 141 CB LEU A 12 -1.136 9.691 -9.173 1.00 0.00 C ATOM 142 CG LEU A 12 -0.712 9.015 -10.520 1.00 0.00 C ATOM 143 CD1 LEU A 12 -1.669 9.499 -11.634 1.00 0.00 C ATOM 144 CD2 LEU A 12 0.715 9.475 -10.932 1.00 0.00 C ATOM 0 H LEU A 12 1.064 8.233 -8.866 1.00 0.00 H new ATOM 0 HA LEU A 12 -0.976 9.425 -7.019 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.215 9.843 -9.173 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.675 10.677 -9.107 1.00 0.00 H new ATOM 0 HG LEU A 12 -0.741 7.933 -10.390 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -1.388 9.038 -12.581 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -2.692 9.218 -11.383 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -1.603 10.583 -11.725 1.00 0.00 H new ATOM 0 HD21 LEU A 12 0.995 8.996 -11.870 1.00 0.00 H new ATOM 0 HD22 LEU A 12 0.726 10.557 -11.060 1.00 0.00 H new ATOM 0 HD23 LEU A 12 1.426 9.194 -10.155 1.00 0.00 H new ATOM 156 N LYS A 13 -1.094 6.692 -6.954 1.00 0.00 N ATOM 157 CA LYS A 13 -1.734 5.353 -6.755 1.00 0.00 C ATOM 158 C LYS A 13 -2.854 5.519 -5.731 1.00 0.00 C ATOM 159 O LYS A 13 -2.667 6.234 -4.770 1.00 0.00 O ATOM 160 CB LYS A 13 -0.700 4.372 -6.209 1.00 0.00 C ATOM 161 CG LYS A 13 -1.294 2.945 -6.197 1.00 0.00 C ATOM 162 CD LYS A 13 -0.275 1.969 -5.588 1.00 0.00 C ATOM 163 CE LYS A 13 -0.904 0.567 -5.520 1.00 0.00 C ATOM 164 NZ LYS A 13 0.061 -0.393 -4.914 1.00 0.00 N ATOM 0 H LYS A 13 -0.313 6.883 -6.327 1.00 0.00 H new ATOM 0 HA LYS A 13 -2.125 4.973 -7.699 1.00 0.00 H new ATOM 0 HB2 LYS A 13 0.200 4.397 -6.824 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -0.405 4.663 -5.201 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -2.218 2.929 -5.619 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -1.547 2.637 -7.211 1.00 0.00 H new ATOM 0 HD2 LYS A 13 0.632 1.946 -6.192 1.00 0.00 H new ATOM 0 HD3 LYS A 13 0.015 2.301 -4.591 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -1.819 0.598 -4.929 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -1.182 0.235 -6.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -0.265 -1.366 -5.084 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 0.998 -0.261 -5.345 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 0.124 -0.222 -3.890 1.00 0.00 H new ATOM 178 N LYS A 14 -3.976 4.877 -5.935 1.00 0.00 N ATOM 179 CA LYS A 14 -5.075 5.030 -4.938 1.00 0.00 C ATOM 180 C LYS A 14 -4.776 4.219 -3.676 1.00 0.00 C ATOM 181 O LYS A 14 -4.106 3.205 -3.706 1.00 0.00 O ATOM 182 CB LYS A 14 -6.396 4.539 -5.511 1.00 0.00 C ATOM 183 CG LYS A 14 -6.848 5.469 -6.649 1.00 0.00 C ATOM 184 CD LYS A 14 -8.160 4.936 -7.256 1.00 0.00 C ATOM 185 CE LYS A 14 -8.697 5.938 -8.296 1.00 0.00 C ATOM 186 NZ LYS A 14 -7.688 6.178 -9.367 1.00 0.00 N ATOM 0 H LYS A 14 -4.176 4.268 -6.729 1.00 0.00 H new ATOM 0 HA LYS A 14 -5.146 6.090 -4.694 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -6.285 3.521 -5.884 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -7.154 4.511 -4.729 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -6.994 6.481 -6.270 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -6.076 5.525 -7.416 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -7.987 3.968 -7.725 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -8.899 4.782 -6.470 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -9.618 5.555 -8.736 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -8.946 6.880 -7.806 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -8.174 6.352 -10.270 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -7.110 7.007 -9.120 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -7.075 5.343 -9.459 1.00 0.00 H new ATOM 200 N CYS A 15 -5.309 4.735 -2.606 1.00 0.00 N ATOM 201 CA CYS A 15 -5.153 4.115 -1.255 1.00 0.00 C ATOM 202 C CYS A 15 -6.469 4.148 -0.474 1.00 0.00 C ATOM 203 O CYS A 15 -7.164 5.146 -0.460 1.00 0.00 O ATOM 204 CB CYS A 15 -4.085 4.884 -0.496 1.00 0.00 C ATOM 205 SG CYS A 15 -4.344 6.661 -0.286 1.00 0.00 S ATOM 0 H CYS A 15 -5.866 5.590 -2.609 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.864 3.071 -1.372 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.985 4.437 0.493 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.134 4.739 -1.009 1.00 0.00 H new ATOM 210 N ARG A 16 -6.757 3.037 0.152 1.00 0.00 N ATOM 211 CA ARG A 16 -8.000 2.889 0.969 1.00 0.00 C ATOM 212 C ARG A 16 -7.601 3.394 2.358 1.00 0.00 C ATOM 213 O ARG A 16 -8.098 4.398 2.829 1.00 0.00 O ATOM 214 CB ARG A 16 -8.389 1.398 0.969 1.00 0.00 C ATOM 215 CG ARG A 16 -8.773 0.988 -0.477 1.00 0.00 C ATOM 216 CD ARG A 16 -8.876 -0.541 -0.606 1.00 0.00 C ATOM 217 NE ARG A 16 -9.773 -1.068 0.473 1.00 0.00 N ATOM 218 CZ ARG A 16 -9.347 -1.883 1.409 1.00 0.00 C ATOM 219 NH1 ARG A 16 -8.104 -2.285 1.449 1.00 0.00 N ATOM 220 NH2 ARG A 16 -10.207 -2.282 2.303 1.00 0.00 N ATOM 0 H ARG A 16 -6.168 2.205 0.131 1.00 0.00 H new ATOM 0 HA ARG A 16 -8.863 3.442 0.598 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -7.558 0.790 1.327 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -9.225 1.225 1.646 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -9.725 1.445 -0.748 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -8.028 1.366 -1.176 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -9.270 -0.809 -1.586 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -7.887 -0.992 -0.526 1.00 0.00 H new ATOM 0 HE ARG A 16 -10.752 -0.782 0.480 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -7.441 -1.965 0.743 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -7.796 -2.919 2.187 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -11.174 -1.961 2.260 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -9.913 -2.916 3.046 1.00 0.00 H new ATOM 234 N ARG A 17 -6.702 2.655 2.954 1.00 0.00 N ATOM 235 CA ARG A 17 -6.172 2.985 4.313 1.00 0.00 C ATOM 236 C ARG A 17 -4.760 3.547 4.108 1.00 0.00 C ATOM 237 O ARG A 17 -4.246 3.534 3.005 1.00 0.00 O ATOM 238 CB ARG A 17 -6.115 1.708 5.187 1.00 0.00 C ATOM 239 CG ARG A 17 -5.138 0.659 4.591 1.00 0.00 C ATOM 240 CD ARG A 17 -5.114 -0.600 5.473 1.00 0.00 C ATOM 241 NE ARG A 17 -6.456 -1.259 5.409 1.00 0.00 N ATOM 242 CZ ARG A 17 -6.821 -1.974 4.372 1.00 0.00 C ATOM 243 NH1 ARG A 17 -6.012 -2.131 3.355 1.00 0.00 N ATOM 244 NH2 ARG A 17 -8.006 -2.516 4.390 1.00 0.00 N ATOM 0 H ARG A 17 -6.301 1.812 2.544 1.00 0.00 H new ATOM 0 HA ARG A 17 -6.813 3.706 4.821 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -5.799 1.970 6.197 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -7.112 1.275 5.267 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -5.446 0.398 3.579 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -4.136 1.082 4.520 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -4.340 -1.286 5.130 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -4.872 -0.335 6.502 1.00 0.00 H new ATOM 0 HE ARG A 17 -7.102 -1.149 6.191 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -5.090 -1.696 3.365 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -6.304 -2.689 2.552 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -8.618 -2.378 5.194 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -8.322 -3.078 3.600 1.00 0.00 H new ATOM 258 N ASP A 18 -4.165 4.020 5.170 1.00 0.00 N ATOM 259 CA ASP A 18 -2.798 4.588 5.068 1.00 0.00 C ATOM 260 C ASP A 18 -1.770 3.590 4.540 1.00 0.00 C ATOM 261 O ASP A 18 -0.992 3.904 3.660 1.00 0.00 O ATOM 262 CB ASP A 18 -2.430 5.091 6.455 1.00 0.00 C ATOM 263 CG ASP A 18 -3.239 6.370 6.737 1.00 0.00 C ATOM 264 OD1 ASP A 18 -2.725 7.424 6.392 1.00 0.00 O ATOM 265 OD2 ASP A 18 -4.324 6.220 7.275 1.00 0.00 O ATOM 0 H ASP A 18 -4.572 4.036 6.105 1.00 0.00 H new ATOM 0 HA ASP A 18 -2.791 5.398 4.339 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -2.649 4.331 7.205 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -1.361 5.297 6.513 1.00 0.00 H new ATOM 270 N SER A 19 -1.808 2.411 5.095 1.00 0.00 N ATOM 271 CA SER A 19 -0.858 1.339 4.677 1.00 0.00 C ATOM 272 C SER A 19 -1.303 0.606 3.403 1.00 0.00 C ATOM 273 O SER A 19 -0.785 -0.441 3.064 1.00 0.00 O ATOM 274 CB SER A 19 -0.740 0.383 5.834 1.00 0.00 C ATOM 275 OG SER A 19 -2.049 -0.134 6.041 1.00 0.00 O ATOM 0 H SER A 19 -2.463 2.140 5.828 1.00 0.00 H new ATOM 0 HA SER A 19 0.105 1.786 4.428 1.00 0.00 H new ATOM 0 HB2 SER A 19 -0.034 -0.417 5.611 1.00 0.00 H new ATOM 0 HB3 SER A 19 -0.374 0.891 6.726 1.00 0.00 H new ATOM 0 HG SER A 19 -2.036 -0.769 6.787 1.00 0.00 H new ATOM 281 N ASP A 20 -2.257 1.198 2.737 1.00 0.00 N ATOM 282 CA ASP A 20 -2.800 0.606 1.468 1.00 0.00 C ATOM 283 C ASP A 20 -1.798 0.908 0.345 1.00 0.00 C ATOM 284 O ASP A 20 -1.854 0.334 -0.726 1.00 0.00 O ATOM 285 CB ASP A 20 -4.144 1.245 1.116 1.00 0.00 C ATOM 286 CG ASP A 20 -4.934 0.335 0.161 1.00 0.00 C ATOM 287 OD1 ASP A 20 -5.542 -0.588 0.681 1.00 0.00 O ATOM 288 OD2 ASP A 20 -4.889 0.608 -1.028 1.00 0.00 O ATOM 0 H ASP A 20 -2.692 2.077 3.017 1.00 0.00 H new ATOM 0 HA ASP A 20 -2.944 -0.467 1.592 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.721 1.418 2.024 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -3.981 2.217 0.651 1.00 0.00 H new ATOM 293 N CYS A 21 -0.913 1.818 0.660 1.00 0.00 N ATOM 294 CA CYS A 21 0.144 2.258 -0.284 1.00 0.00 C ATOM 295 C CYS A 21 1.391 1.360 -0.115 1.00 0.00 C ATOM 296 O CYS A 21 1.607 0.853 0.969 1.00 0.00 O ATOM 297 CB CYS A 21 0.506 3.682 0.031 1.00 0.00 C ATOM 298 SG CYS A 21 1.665 4.327 -1.185 1.00 0.00 S ATOM 0 H CYS A 21 -0.884 2.287 1.565 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.216 2.183 -1.310 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.394 4.297 0.045 1.00 0.00 H new ATOM 0 HB3 CYS A 21 0.946 3.739 1.026 1.00 0.00 H new ATOM 303 N PRO A 22 2.182 1.177 -1.154 1.00 0.00 N ATOM 304 CA PRO A 22 3.508 0.498 -1.033 1.00 0.00 C ATOM 305 C PRO A 22 4.509 1.412 -0.304 1.00 0.00 C ATOM 306 O PRO A 22 4.301 2.606 -0.216 1.00 0.00 O ATOM 307 CB PRO A 22 3.942 0.178 -2.466 1.00 0.00 C ATOM 308 CG PRO A 22 2.809 0.657 -3.394 1.00 0.00 C ATOM 309 CD PRO A 22 1.908 1.585 -2.567 1.00 0.00 C ATOM 0 HA PRO A 22 3.457 -0.416 -0.441 1.00 0.00 H new ATOM 0 HB2 PRO A 22 4.878 0.682 -2.708 1.00 0.00 H new ATOM 0 HB3 PRO A 22 4.115 -0.891 -2.588 1.00 0.00 H new ATOM 0 HG2 PRO A 22 3.215 1.184 -4.257 1.00 0.00 H new ATOM 0 HG3 PRO A 22 2.241 -0.191 -3.777 1.00 0.00 H new ATOM 0 HD2 PRO A 22 2.151 2.634 -2.735 1.00 0.00 H new ATOM 0 HD3 PRO A 22 0.857 1.456 -2.824 1.00 0.00 H new ATOM 317 N GLY A 23 5.565 0.820 0.194 1.00 0.00 N ATOM 318 CA GLY A 23 6.607 1.610 0.924 1.00 0.00 C ATOM 319 C GLY A 23 6.131 2.065 2.297 1.00 0.00 C ATOM 320 O GLY A 23 5.145 1.584 2.822 1.00 0.00 O ATOM 0 H GLY A 23 5.752 -0.180 0.127 1.00 0.00 H new ATOM 0 HA2 GLY A 23 7.506 1.005 1.036 1.00 0.00 H new ATOM 0 HA3 GLY A 23 6.881 2.482 0.330 1.00 0.00 H new ATOM 324 N ALA A 24 6.874 3.003 2.828 1.00 0.00 N ATOM 325 CA ALA A 24 6.563 3.580 4.170 1.00 0.00 C ATOM 326 C ALA A 24 5.465 4.651 4.029 1.00 0.00 C ATOM 327 O ALA A 24 5.227 5.436 4.929 1.00 0.00 O ATOM 328 CB ALA A 24 7.856 4.180 4.723 1.00 0.00 C ATOM 0 H ALA A 24 7.699 3.400 2.378 1.00 0.00 H new ATOM 0 HA ALA A 24 6.192 2.817 4.854 1.00 0.00 H new ATOM 0 HB1 ALA A 24 7.666 4.612 5.705 1.00 0.00 H new ATOM 0 HB2 ALA A 24 8.611 3.399 4.810 1.00 0.00 H new ATOM 0 HB3 ALA A 24 8.214 4.957 4.048 1.00 0.00 H new ATOM 334 N CYS A 25 4.832 4.635 2.883 1.00 0.00 N ATOM 335 CA CYS A 25 3.738 5.599 2.564 1.00 0.00 C ATOM 336 C CYS A 25 2.521 5.523 3.488 1.00 0.00 C ATOM 337 O CYS A 25 2.340 4.592 4.249 1.00 0.00 O ATOM 338 CB CYS A 25 3.265 5.350 1.140 1.00 0.00 C ATOM 339 SG CYS A 25 4.454 5.615 -0.196 1.00 0.00 S ATOM 0 H CYS A 25 5.036 3.973 2.134 1.00 0.00 H new ATOM 0 HA CYS A 25 4.169 6.591 2.701 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.914 4.320 1.078 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.404 5.992 0.955 1.00 0.00 H new ATOM 344 N ILE A 26 1.734 6.557 3.353 1.00 0.00 N ATOM 345 CA ILE A 26 0.478 6.721 4.132 1.00 0.00 C ATOM 346 C ILE A 26 -0.547 7.205 3.095 1.00 0.00 C ATOM 347 O ILE A 26 -0.182 7.532 1.980 1.00 0.00 O ATOM 348 CB ILE A 26 0.676 7.770 5.286 1.00 0.00 C ATOM 349 CG1 ILE A 26 1.626 8.964 4.929 1.00 0.00 C ATOM 350 CG2 ILE A 26 1.154 7.039 6.564 1.00 0.00 C ATOM 351 CD1 ILE A 26 3.129 8.579 5.034 1.00 0.00 C ATOM 0 H ILE A 26 1.922 7.324 2.707 1.00 0.00 H new ATOM 0 HA ILE A 26 0.158 5.801 4.622 1.00 0.00 H new ATOM 0 HB ILE A 26 -0.296 8.235 5.454 1.00 0.00 H new ATOM 0 HG12 ILE A 26 1.411 9.305 3.916 1.00 0.00 H new ATOM 0 HG13 ILE A 26 1.421 9.800 5.597 1.00 0.00 H new ATOM 0 HG21 ILE A 26 1.293 7.763 7.367 1.00 0.00 H new ATOM 0 HG22 ILE A 26 0.407 6.304 6.863 1.00 0.00 H new ATOM 0 HG23 ILE A 26 2.099 6.535 6.363 1.00 0.00 H new ATOM 0 HD11 ILE A 26 3.744 9.441 4.777 1.00 0.00 H new ATOM 0 HD12 ILE A 26 3.354 8.264 6.053 1.00 0.00 H new ATOM 0 HD13 ILE A 26 3.344 7.761 4.346 1.00 0.00 H new ATOM 363 N CYS A 27 -1.795 7.246 3.476 1.00 0.00 N ATOM 364 CA CYS A 27 -2.856 7.692 2.521 1.00 0.00 C ATOM 365 C CYS A 27 -3.329 9.114 2.757 1.00 0.00 C ATOM 366 O CYS A 27 -3.779 9.460 3.833 1.00 0.00 O ATOM 367 CB CYS A 27 -4.030 6.715 2.634 1.00 0.00 C ATOM 368 SG CYS A 27 -5.375 6.862 1.437 1.00 0.00 S ATOM 0 H CYS A 27 -2.128 6.991 4.406 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.430 7.691 1.518 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.630 5.703 2.564 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -4.457 6.821 3.631 1.00 0.00 H new ATOM 373 N ARG A 28 -3.200 9.893 1.713 1.00 0.00 N ATOM 374 CA ARG A 28 -3.625 11.325 1.781 1.00 0.00 C ATOM 375 C ARG A 28 -5.153 11.440 1.705 1.00 0.00 C ATOM 376 O ARG A 28 -5.840 10.495 1.367 1.00 0.00 O ATOM 377 CB ARG A 28 -2.999 12.097 0.616 1.00 0.00 C ATOM 378 CG ARG A 28 -1.467 11.879 0.519 1.00 0.00 C ATOM 379 CD ARG A 28 -0.728 12.276 1.824 1.00 0.00 C ATOM 380 NE ARG A 28 -0.962 11.198 2.836 1.00 0.00 N ATOM 381 CZ ARG A 28 -0.831 11.402 4.121 1.00 0.00 C ATOM 382 NH1 ARG A 28 -0.473 12.571 4.583 1.00 0.00 N ATOM 383 NH2 ARG A 28 -1.076 10.400 4.918 1.00 0.00 N ATOM 0 H ARG A 28 -2.818 9.599 0.814 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.289 11.745 2.729 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -3.468 11.784 -0.317 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -3.205 13.161 0.736 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -1.266 10.831 0.295 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -1.072 12.464 -0.311 1.00 0.00 H new ATOM 0 HD2 ARG A 28 0.339 12.397 1.636 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -1.097 13.233 2.194 1.00 0.00 H new ATOM 0 HE ARG A 28 -1.234 10.270 2.511 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -0.291 13.340 3.938 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -0.375 12.714 5.588 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -1.358 9.499 4.532 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -0.986 10.517 5.927 1.00 0.00 H new ATOM 397 N GLY A 29 -5.625 12.618 2.028 1.00 0.00 N ATOM 398 CA GLY A 29 -7.093 12.905 2.011 1.00 0.00 C ATOM 399 C GLY A 29 -7.688 12.880 0.596 1.00 0.00 C ATOM 400 O GLY A 29 -8.894 12.857 0.443 1.00 0.00 O ATOM 0 H GLY A 29 -5.044 13.408 2.308 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -7.609 12.171 2.630 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -7.273 13.883 2.458 1.00 0.00 H new ATOM 404 N ASN A 30 -6.828 12.884 -0.392 1.00 0.00 N ATOM 405 CA ASN A 30 -7.295 12.863 -1.814 1.00 0.00 C ATOM 406 C ASN A 30 -7.661 11.438 -2.267 1.00 0.00 C ATOM 407 O ASN A 30 -8.230 11.257 -3.327 1.00 0.00 O ATOM 408 CB ASN A 30 -6.170 13.451 -2.704 1.00 0.00 C ATOM 409 CG ASN A 30 -4.821 12.771 -2.423 1.00 0.00 C ATOM 410 OD1 ASN A 30 -4.707 11.564 -2.391 1.00 0.00 O ATOM 411 ND2 ASN A 30 -3.771 13.515 -2.211 1.00 0.00 N ATOM 0 H ASN A 30 -5.815 12.901 -0.274 1.00 0.00 H new ATOM 0 HA ASN A 30 -8.199 13.465 -1.906 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -6.431 13.324 -3.755 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -6.084 14.523 -2.524 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -2.868 13.080 -2.021 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -3.853 14.531 -2.235 1.00 0.00 H new ATOM 418 N GLY A 31 -7.322 10.475 -1.446 1.00 0.00 N ATOM 419 CA GLY A 31 -7.617 9.042 -1.757 1.00 0.00 C ATOM 420 C GLY A 31 -6.469 8.385 -2.530 1.00 0.00 C ATOM 421 O GLY A 31 -6.686 7.446 -3.272 1.00 0.00 O ATOM 0 H GLY A 31 -6.845 10.625 -0.557 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -7.791 8.496 -0.830 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -8.534 8.977 -2.342 1.00 0.00 H new ATOM 425 N TYR A 32 -5.283 8.905 -2.330 1.00 0.00 N ATOM 426 CA TYR A 32 -4.066 8.366 -3.017 1.00 0.00 C ATOM 427 C TYR A 32 -2.865 8.414 -2.070 1.00 0.00 C ATOM 428 O TYR A 32 -2.839 9.183 -1.129 1.00 0.00 O ATOM 429 CB TYR A 32 -3.696 9.198 -4.264 1.00 0.00 C ATOM 430 CG TYR A 32 -4.806 9.199 -5.326 1.00 0.00 C ATOM 431 CD1 TYR A 32 -5.926 9.996 -5.189 1.00 0.00 C ATOM 432 CD2 TYR A 32 -4.695 8.400 -6.445 1.00 0.00 C ATOM 433 CE1 TYR A 32 -6.913 9.992 -6.153 1.00 0.00 C ATOM 434 CE2 TYR A 32 -5.679 8.395 -7.409 1.00 0.00 C ATOM 435 CZ TYR A 32 -6.794 9.191 -7.270 1.00 0.00 C ATOM 436 OH TYR A 32 -7.779 9.186 -8.237 1.00 0.00 O ATOM 0 H TYR A 32 -5.103 9.694 -1.709 1.00 0.00 H new ATOM 0 HA TYR A 32 -4.299 7.343 -3.314 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -3.487 10.224 -3.962 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -2.780 8.801 -4.702 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -6.030 10.628 -4.319 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -3.826 7.771 -6.567 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -7.784 10.619 -6.033 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -5.575 7.763 -8.279 1.00 0.00 H new ATOM 0 HH TYR A 32 -7.379 8.990 -9.110 1.00 0.00 H new ATOM 446 N CYS A 33 -1.913 7.571 -2.377 1.00 0.00 N ATOM 447 CA CYS A 33 -0.642 7.451 -1.589 1.00 0.00 C ATOM 448 C CYS A 33 0.019 8.799 -1.258 1.00 0.00 C ATOM 449 O CYS A 33 -0.263 9.801 -1.890 1.00 0.00 O ATOM 450 CB CYS A 33 0.392 6.629 -2.383 1.00 0.00 C ATOM 451 SG CYS A 33 0.337 4.845 -2.609 1.00 0.00 S ATOM 0 H CYS A 33 -1.965 6.935 -3.173 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.930 6.971 -0.654 1.00 0.00 H new ATOM 0 HB2 CYS A 33 0.410 7.057 -3.385 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.359 6.844 -1.928 1.00 0.00 H new ATOM 456 N GLY A 34 0.888 8.776 -0.272 1.00 0.00 N ATOM 457 CA GLY A 34 1.581 10.038 0.113 1.00 0.00 C ATOM 458 C GLY A 34 2.509 9.983 1.319 1.00 0.00 C ATOM 459 O GLY A 34 2.794 8.941 1.874 1.00 0.00 O ATOM 0 H GLY A 34 1.141 7.951 0.271 1.00 0.00 H new ATOM 0 HA2 GLY A 34 2.161 10.380 -0.744 1.00 0.00 H new ATOM 0 HA3 GLY A 34 0.821 10.795 0.306 1.00 0.00 H new TER 463 GLY A 34