USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 206 hydrogens (14 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 10 HYP H : A 10 HYP N : A 9 CYS C :(H bumps) USER MOD NoAdj-H: A 11 HYP H : A 11 HYP N : A 10 HYP C :(H bumps) USER MOD Single : A 1 SER N :NH3+ -117:sc= 0.102 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot -169:sc= 0.0881 USER MOD Single : A 7 SER OG : rot 93:sc= 0.372 USER MOD Single : A 10 HYP OD1 : rot 180:sc= -0.122 USER MOD Single : A 11 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 MET CE :methyl -174:sc= -0.0341 (180deg=-0.175) USER MOD Single : A 20 SER OG : rot 7:sc= -2.52! USER MOD Single : A 23 LYS NZ :NH3+ -162:sc= -1.53 (180deg=-1.92!) USER MOD Single : A 26 SER OG : rot 180:sc= 0.0195 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -11.154 4.378 18.453 1.00 0.00 N ATOM 2 CA SER A 1 -11.392 3.474 17.291 1.00 0.00 C ATOM 3 C SER A 1 -10.572 2.182 17.442 1.00 0.00 C ATOM 4 O SER A 1 -9.738 2.070 18.320 1.00 0.00 O ATOM 5 CB SER A 1 -10.990 4.192 15.983 1.00 0.00 C ATOM 6 OG SER A 1 -9.625 4.545 16.162 1.00 0.00 O ATOM 0 H1 SER A 1 -12.043 4.515 18.974 1.00 0.00 H new ATOM 0 H2 SER A 1 -10.445 3.953 19.084 1.00 0.00 H new ATOM 0 H3 SER A 1 -10.808 5.298 18.112 1.00 0.00 H new ATOM 0 HA SER A 1 -12.451 3.218 17.257 1.00 0.00 H new ATOM 0 HB2 SER A 1 -11.119 3.540 15.119 1.00 0.00 H new ATOM 0 HB3 SER A 1 -11.607 5.074 15.811 1.00 0.00 H new ATOM 0 HG SER A 1 -9.299 5.008 15.362 1.00 0.00 H new ATOM 14 N CYS A 2 -10.846 1.246 16.567 1.00 0.00 N ATOM 15 CA CYS A 2 -10.135 -0.071 16.580 1.00 0.00 C ATOM 16 C CYS A 2 -10.036 -0.630 15.155 1.00 0.00 C ATOM 17 O CYS A 2 -10.766 -0.223 14.270 1.00 0.00 O ATOM 18 CB CYS A 2 -10.915 -1.046 17.468 1.00 0.00 C ATOM 19 SG CYS A 2 -12.605 -1.445 16.956 1.00 0.00 S ATOM 0 H CYS A 2 -11.545 1.341 15.831 1.00 0.00 H new ATOM 0 HA CYS A 2 -9.127 0.061 16.973 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -10.350 -1.976 17.529 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -10.954 -0.631 18.475 1.00 0.00 H new ATOM 24 N SER A 3 -9.128 -1.557 14.983 1.00 0.00 N ATOM 25 CA SER A 3 -8.909 -2.201 13.657 1.00 0.00 C ATOM 26 C SER A 3 -9.979 -3.298 13.467 1.00 0.00 C ATOM 27 O SER A 3 -9.881 -4.371 14.027 1.00 0.00 O ATOM 28 CB SER A 3 -7.466 -2.778 13.661 1.00 0.00 C ATOM 29 OG SER A 3 -6.644 -1.803 13.039 1.00 0.00 O ATOM 0 H SER A 3 -8.517 -1.900 15.724 1.00 0.00 H new ATOM 0 HA SER A 3 -9.005 -1.500 12.827 1.00 0.00 H new ATOM 0 HB2 SER A 3 -7.130 -2.977 14.679 1.00 0.00 H new ATOM 0 HB3 SER A 3 -7.424 -3.724 13.120 1.00 0.00 H new ATOM 0 HG SER A 3 -5.762 -2.189 12.853 1.00 0.00 H new ATOM 35 N GLY A 4 -10.989 -3.006 12.686 1.00 0.00 N ATOM 36 CA GLY A 4 -12.069 -4.001 12.439 1.00 0.00 C ATOM 37 C GLY A 4 -11.571 -5.004 11.389 1.00 0.00 C ATOM 38 O GLY A 4 -10.454 -4.894 10.928 1.00 0.00 O ATOM 0 H GLY A 4 -11.109 -2.114 12.207 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -12.328 -4.517 13.364 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -12.972 -3.502 12.088 1.00 0.00 H new ATOM 42 N ARG A 5 -12.397 -5.951 11.025 1.00 0.00 N ATOM 43 CA ARG A 5 -11.995 -6.978 10.012 1.00 0.00 C ATOM 44 C ARG A 5 -11.171 -6.461 8.818 1.00 0.00 C ATOM 45 O ARG A 5 -11.588 -5.585 8.086 1.00 0.00 O ATOM 46 CB ARG A 5 -13.281 -7.678 9.495 1.00 0.00 C ATOM 47 CG ARG A 5 -13.573 -8.899 10.398 1.00 0.00 C ATOM 48 CD ARG A 5 -14.743 -9.718 9.840 1.00 0.00 C ATOM 49 NE ARG A 5 -14.876 -10.952 10.678 1.00 0.00 N ATOM 50 CZ ARG A 5 -15.684 -11.927 10.340 1.00 0.00 C ATOM 51 NH1 ARG A 5 -16.401 -11.844 9.250 1.00 0.00 N ATOM 52 NH2 ARG A 5 -15.752 -12.974 11.115 1.00 0.00 N ATOM 0 H ARG A 5 -13.344 -6.059 11.389 1.00 0.00 H new ATOM 0 HA ARG A 5 -11.322 -7.662 10.529 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -14.122 -6.985 9.512 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -13.150 -7.995 8.460 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -12.684 -9.526 10.468 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -13.807 -8.563 11.408 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -15.664 -9.136 9.867 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -14.563 -9.981 8.798 1.00 0.00 H new ATOM 0 HE ARG A 5 -14.325 -11.036 11.532 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -16.333 -11.017 8.657 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -17.028 -12.606 8.993 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -15.184 -13.020 11.961 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -16.373 -13.747 10.875 1.00 0.00 H new ATOM 66 N ASP A 6 -10.010 -7.067 8.719 1.00 0.00 N ATOM 67 CA ASP A 6 -8.966 -6.810 7.668 1.00 0.00 C ATOM 68 C ASP A 6 -7.968 -5.679 7.971 1.00 0.00 C ATOM 69 O ASP A 6 -7.065 -5.441 7.193 1.00 0.00 O ATOM 70 CB ASP A 6 -9.653 -6.499 6.308 1.00 0.00 C ATOM 71 CG ASP A 6 -8.781 -7.050 5.164 1.00 0.00 C ATOM 72 OD1 ASP A 6 -8.963 -8.217 4.860 1.00 0.00 O ATOM 73 OD2 ASP A 6 -7.982 -6.277 4.659 1.00 0.00 O ATOM 0 H ASP A 6 -9.724 -7.788 9.381 1.00 0.00 H new ATOM 0 HA ASP A 6 -8.380 -7.729 7.642 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -10.644 -6.951 6.276 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -9.789 -5.424 6.193 1.00 0.00 H new ATOM 78 N SER A 7 -8.138 -5.010 9.079 1.00 0.00 N ATOM 79 CA SER A 7 -7.203 -3.891 9.445 1.00 0.00 C ATOM 80 C SER A 7 -5.881 -4.411 10.043 1.00 0.00 C ATOM 81 O SER A 7 -5.840 -5.494 10.591 1.00 0.00 O ATOM 82 CB SER A 7 -7.929 -2.999 10.448 1.00 0.00 C ATOM 83 OG SER A 7 -9.089 -2.578 9.750 1.00 0.00 O ATOM 0 H SER A 7 -8.884 -5.186 9.752 1.00 0.00 H new ATOM 0 HA SER A 7 -6.934 -3.334 8.547 1.00 0.00 H new ATOM 0 HB2 SER A 7 -8.185 -3.545 11.356 1.00 0.00 H new ATOM 0 HB3 SER A 7 -7.313 -2.151 10.748 1.00 0.00 H new ATOM 0 HG SER A 7 -9.830 -3.189 9.948 1.00 0.00 H new ATOM 89 N ARG A 8 -4.841 -3.615 9.914 1.00 0.00 N ATOM 90 CA ARG A 8 -3.482 -3.977 10.442 1.00 0.00 C ATOM 91 C ARG A 8 -3.547 -4.253 11.950 1.00 0.00 C ATOM 92 O ARG A 8 -4.109 -3.465 12.685 1.00 0.00 O ATOM 93 CB ARG A 8 -2.506 -2.813 10.153 1.00 0.00 C ATOM 94 CG ARG A 8 -2.439 -2.527 8.628 1.00 0.00 C ATOM 95 CD ARG A 8 -1.524 -3.546 7.913 1.00 0.00 C ATOM 96 NE ARG A 8 -1.512 -3.193 6.457 1.00 0.00 N ATOM 97 CZ ARG A 8 -2.264 -3.797 5.567 1.00 0.00 C ATOM 98 NH1 ARG A 8 -3.078 -4.768 5.892 1.00 0.00 N ATOM 99 NH2 ARG A 8 -2.174 -3.391 4.332 1.00 0.00 N ATOM 0 H ARG A 8 -4.880 -2.706 9.453 1.00 0.00 H new ATOM 0 HA ARG A 8 -3.131 -4.883 9.948 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -2.831 -1.918 10.683 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -1.513 -3.062 10.527 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -3.441 -2.571 8.202 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -2.065 -1.517 8.460 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -0.515 -3.511 8.325 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -1.893 -4.561 8.059 1.00 0.00 H new ATOM 0 HE ARG A 8 -0.890 -2.448 6.143 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -3.142 -5.077 6.862 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -3.649 -5.216 5.175 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -1.537 -2.632 4.090 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -2.740 -3.832 3.608 1.00 0.00 H new ATOM 113 N CYS A 9 -2.976 -5.370 12.339 1.00 0.00 N ATOM 114 CA CYS A 9 -2.942 -5.819 13.761 1.00 0.00 C ATOM 115 C CYS A 9 -1.832 -6.873 13.986 1.00 0.00 C ATOM 116 O CYS A 9 -1.150 -7.227 13.042 1.00 0.00 O ATOM 117 CB CYS A 9 -4.269 -6.424 14.025 1.00 0.00 C ATOM 118 SG CYS A 9 -4.980 -7.269 12.591 1.00 0.00 S ATOM 0 H CYS A 9 -2.514 -6.013 11.696 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.729 -4.984 14.428 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.178 -7.135 14.846 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -4.956 -5.644 14.353 1.00 0.00 H new HETATM 123 N HYP A 10 -1.654 -7.350 15.206 1.00 0.00 N HETATM 124 CA HYP A 10 -2.288 -6.895 16.492 1.00 0.00 C HETATM 125 C HYP A 10 -1.292 -5.962 17.244 1.00 0.00 C HETATM 126 O HYP A 10 -0.239 -5.689 16.701 1.00 0.00 O HETATM 127 CB HYP A 10 -2.556 -8.174 17.236 1.00 0.00 C HETATM 128 CG HYP A 10 -1.519 -9.201 16.656 1.00 0.00 C HETATM 129 CD HYP A 10 -0.794 -8.531 15.464 1.00 0.00 C HETATM 130 OD1 HYP A 10 -2.310 -10.237 16.087 1.00 0.00 O HETATM 0 HD23 HYP A 10 -0.736 -9.191 14.598 1.00 0.00 H new HETATM 0 HD22 HYP A 10 0.227 -8.245 15.716 1.00 0.00 H new HETATM 0 HG HYP A 10 -0.812 -9.540 17.413 1.00 0.00 H new HETATM 0 HD1 HYP A 10 -1.724 -10.921 15.700 1.00 0.00 H new HETATM 0 HB3 HYP A 10 -2.424 -8.042 18.310 1.00 0.00 H new HETATM 0 HB2 HYP A 10 -3.580 -8.515 17.081 1.00 0.00 H new HETATM 0 HA HYP A 10 -3.205 -6.319 16.365 1.00 0.00 H new HETATM 138 N HYP A 11 -1.605 -5.488 18.440 1.00 0.00 N HETATM 139 CA HYP A 11 -2.875 -5.666 19.216 1.00 0.00 C HETATM 140 C HYP A 11 -3.751 -4.439 18.914 1.00 0.00 C HETATM 141 O HYP A 11 -4.251 -3.770 19.799 1.00 0.00 O HETATM 142 CB HYP A 11 -2.422 -5.748 20.673 1.00 0.00 C HETATM 143 CG HYP A 11 -1.020 -5.064 20.689 1.00 0.00 C HETATM 144 CD HYP A 11 -0.649 -4.679 19.239 1.00 0.00 C HETATM 145 OD1 HYP A 11 -0.105 -6.094 21.039 1.00 0.00 O HETATM 0 HD23 HYP A 11 0.387 -4.926 19.005 1.00 0.00 H new HETATM 0 HD22 HYP A 11 -0.771 -3.611 19.058 1.00 0.00 H new HETATM 0 HG HYP A 11 -1.006 -4.200 21.353 1.00 0.00 H new HETATM 0 HD1 HYP A 11 0.804 -5.729 21.066 1.00 0.00 H new HETATM 0 HB3 HYP A 11 -3.120 -5.236 21.335 1.00 0.00 H new HETATM 0 HB2 HYP A 11 -2.362 -6.782 21.012 1.00 0.00 H new HETATM 0 HA HYP A 11 -3.463 -6.550 18.971 1.00 0.00 H new ATOM 153 N VAL A 12 -3.896 -4.202 17.642 1.00 0.00 N ATOM 154 CA VAL A 12 -4.702 -3.048 17.148 1.00 0.00 C ATOM 155 C VAL A 12 -6.177 -3.381 16.924 1.00 0.00 C ATOM 156 O VAL A 12 -7.034 -2.535 17.087 1.00 0.00 O ATOM 157 CB VAL A 12 -4.109 -2.546 15.812 1.00 0.00 C ATOM 158 CG1 VAL A 12 -4.651 -1.133 15.480 1.00 0.00 C ATOM 159 CG2 VAL A 12 -2.564 -2.478 15.886 1.00 0.00 C ATOM 0 H VAL A 12 -3.481 -4.772 16.905 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.655 -2.286 17.926 1.00 0.00 H new ATOM 0 HB VAL A 12 -4.404 -3.250 15.034 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -4.225 -0.792 14.536 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.737 -1.171 15.395 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -4.373 -0.441 16.275 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -2.169 -2.122 14.934 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -2.268 -1.793 16.681 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -2.166 -3.471 16.095 1.00 0.00 H new ATOM 169 N CYS A 13 -6.432 -4.606 16.548 1.00 0.00 N ATOM 170 CA CYS A 13 -7.840 -5.021 16.294 1.00 0.00 C ATOM 171 C CYS A 13 -8.861 -4.840 17.406 1.00 0.00 C ATOM 172 O CYS A 13 -8.560 -4.726 18.578 1.00 0.00 O ATOM 173 CB CYS A 13 -7.856 -6.476 15.880 1.00 0.00 C ATOM 174 SG CYS A 13 -7.036 -6.861 14.320 1.00 0.00 S ATOM 0 H CYS A 13 -5.730 -5.332 16.407 1.00 0.00 H new ATOM 0 HA CYS A 13 -8.164 -4.326 15.520 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -7.387 -7.063 16.669 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -8.894 -6.803 15.813 1.00 0.00 H new ATOM 179 N CYS A 14 -10.070 -4.828 16.911 1.00 0.00 N ATOM 180 CA CYS A 14 -11.296 -4.670 17.728 1.00 0.00 C ATOM 181 C CYS A 14 -11.522 -5.902 18.608 1.00 0.00 C ATOM 182 O CYS A 14 -10.873 -6.917 18.439 1.00 0.00 O ATOM 183 CB CYS A 14 -12.451 -4.449 16.745 1.00 0.00 C ATOM 184 SG CYS A 14 -12.355 -2.990 15.681 1.00 0.00 S ATOM 0 H CYS A 14 -10.259 -4.928 15.914 1.00 0.00 H new ATOM 0 HA CYS A 14 -11.215 -3.823 18.410 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -12.526 -5.329 16.107 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -13.377 -4.391 17.317 1.00 0.00 H new ATOM 189 N MET A 15 -12.443 -5.763 19.527 1.00 0.00 N ATOM 190 CA MET A 15 -12.774 -6.878 20.458 1.00 0.00 C ATOM 191 C MET A 15 -13.402 -8.040 19.671 1.00 0.00 C ATOM 192 O MET A 15 -14.536 -7.953 19.238 1.00 0.00 O ATOM 193 CB MET A 15 -13.754 -6.346 21.530 1.00 0.00 C ATOM 194 CG MET A 15 -13.850 -7.338 22.709 1.00 0.00 C ATOM 195 SD MET A 15 -15.384 -7.327 23.671 1.00 0.00 S ATOM 196 CE MET A 15 -14.968 -5.985 24.814 1.00 0.00 C ATOM 0 H MET A 15 -12.986 -4.912 19.672 1.00 0.00 H new ATOM 0 HA MET A 15 -11.872 -7.248 20.946 1.00 0.00 H new ATOM 0 HB2 MET A 15 -13.417 -5.374 21.890 1.00 0.00 H new ATOM 0 HB3 MET A 15 -14.740 -6.198 21.089 1.00 0.00 H new ATOM 0 HG2 MET A 15 -13.703 -8.345 22.317 1.00 0.00 H new ATOM 0 HG3 MET A 15 -13.022 -7.137 23.389 1.00 0.00 H new ATOM 0 HE1 MET A 15 -15.799 -5.821 25.500 1.00 0.00 H new ATOM 0 HE2 MET A 15 -14.077 -6.253 25.381 1.00 0.00 H new ATOM 0 HE3 MET A 15 -14.778 -5.072 24.250 1.00 0.00 H new ATOM 206 N GLY A 16 -12.634 -9.089 19.512 1.00 0.00 N ATOM 207 CA GLY A 16 -13.109 -10.295 18.768 1.00 0.00 C ATOM 208 C GLY A 16 -12.246 -10.539 17.527 1.00 0.00 C ATOM 209 O GLY A 16 -12.414 -11.551 16.879 1.00 0.00 O ATOM 0 H GLY A 16 -11.683 -9.161 19.873 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -13.073 -11.168 19.420 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -14.150 -10.160 18.473 1.00 0.00 H new ATOM 213 N LEU A 17 -11.363 -9.611 17.247 1.00 0.00 N ATOM 214 CA LEU A 17 -10.437 -9.680 16.079 1.00 0.00 C ATOM 215 C LEU A 17 -8.960 -9.732 16.536 1.00 0.00 C ATOM 216 O LEU A 17 -8.603 -9.142 17.538 1.00 0.00 O ATOM 217 CB LEU A 17 -10.668 -8.434 15.229 1.00 0.00 C ATOM 218 CG LEU A 17 -11.940 -8.531 14.363 1.00 0.00 C ATOM 219 CD1 LEU A 17 -12.316 -7.119 13.869 1.00 0.00 C ATOM 220 CD2 LEU A 17 -11.663 -9.411 13.141 1.00 0.00 C ATOM 0 H LEU A 17 -11.244 -8.769 17.811 1.00 0.00 H new ATOM 0 HA LEU A 17 -10.637 -10.587 15.509 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -10.743 -7.564 15.881 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -9.805 -8.275 14.583 1.00 0.00 H new ATOM 0 HG LEU A 17 -12.749 -8.960 14.954 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -13.215 -7.176 13.255 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -12.502 -6.471 14.726 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -11.497 -6.711 13.277 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -12.563 -9.479 12.530 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -10.857 -8.973 12.552 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -11.372 -10.409 13.470 1.00 0.00 H new ATOM 232 N MET A 18 -8.162 -10.443 15.776 1.00 0.00 N ATOM 233 CA MET A 18 -6.696 -10.605 16.049 1.00 0.00 C ATOM 234 C MET A 18 -6.023 -10.328 14.691 1.00 0.00 C ATOM 235 O MET A 18 -6.417 -9.377 14.057 1.00 0.00 O ATOM 236 CB MET A 18 -6.424 -12.052 16.555 1.00 0.00 C ATOM 237 CG MET A 18 -6.772 -13.116 15.499 1.00 0.00 C ATOM 238 SD MET A 18 -5.594 -14.475 15.291 1.00 0.00 S ATOM 239 CE MET A 18 -6.396 -15.703 16.352 1.00 0.00 C ATOM 0 H MET A 18 -8.480 -10.938 14.943 1.00 0.00 H new ATOM 0 HA MET A 18 -6.314 -9.935 16.820 1.00 0.00 H new ATOM 0 HB2 MET A 18 -5.374 -12.147 16.830 1.00 0.00 H new ATOM 0 HB3 MET A 18 -7.008 -12.235 17.457 1.00 0.00 H new ATOM 0 HG2 MET A 18 -7.742 -13.543 15.754 1.00 0.00 H new ATOM 0 HG3 MET A 18 -6.887 -12.616 14.537 1.00 0.00 H new ATOM 0 HE1 MET A 18 -5.758 -16.582 16.438 1.00 0.00 H new ATOM 0 HE2 MET A 18 -6.561 -15.277 17.342 1.00 0.00 H new ATOM 0 HE3 MET A 18 -7.353 -15.990 15.917 1.00 0.00 H new ATOM 249 N CYS A 19 -5.059 -11.100 14.244 1.00 0.00 N ATOM 250 CA CYS A 19 -4.440 -10.786 12.912 1.00 0.00 C ATOM 251 C CYS A 19 -3.835 -11.934 12.108 1.00 0.00 C ATOM 252 O CYS A 19 -2.993 -12.679 12.572 1.00 0.00 O ATOM 253 CB CYS A 19 -3.365 -9.728 13.117 1.00 0.00 C ATOM 254 SG CYS A 19 -3.433 -8.377 11.921 1.00 0.00 S ATOM 0 H CYS A 19 -4.681 -11.914 14.728 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.285 -10.460 12.306 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -3.461 -9.316 14.122 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.386 -10.203 13.059 1.00 0.00 H new ATOM 259 N SER A 20 -4.330 -12.006 10.896 1.00 0.00 N ATOM 260 CA SER A 20 -3.906 -13.022 9.904 1.00 0.00 C ATOM 261 C SER A 20 -2.733 -12.382 9.151 1.00 0.00 C ATOM 262 O SER A 20 -2.834 -12.006 7.999 1.00 0.00 O ATOM 263 CB SER A 20 -5.078 -13.326 8.944 1.00 0.00 C ATOM 264 OG SER A 20 -5.765 -14.398 9.569 1.00 0.00 O ATOM 0 H SER A 20 -5.044 -11.367 10.547 1.00 0.00 H new ATOM 0 HA SER A 20 -3.615 -13.966 10.365 1.00 0.00 H new ATOM 0 HB2 SER A 20 -5.725 -12.458 8.816 1.00 0.00 H new ATOM 0 HB3 SER A 20 -4.720 -13.605 7.953 1.00 0.00 H new ATOM 0 HG SER A 20 -5.379 -14.562 10.455 1.00 0.00 H new ATOM 270 N ARG A 21 -1.646 -12.282 9.876 1.00 0.00 N ATOM 271 CA ARG A 21 -0.362 -11.694 9.366 1.00 0.00 C ATOM 272 C ARG A 21 -0.424 -10.174 9.173 1.00 0.00 C ATOM 273 O ARG A 21 0.549 -9.585 8.738 1.00 0.00 O ATOM 274 CB ARG A 21 0.031 -12.347 8.005 1.00 0.00 C ATOM 275 CG ARG A 21 -0.085 -13.880 8.108 1.00 0.00 C ATOM 276 CD ARG A 21 0.082 -14.530 6.717 1.00 0.00 C ATOM 277 NE ARG A 21 1.343 -14.033 6.076 1.00 0.00 N ATOM 278 CZ ARG A 21 2.518 -14.525 6.382 1.00 0.00 C ATOM 279 NH1 ARG A 21 2.633 -15.477 7.271 1.00 0.00 N ATOM 280 NH2 ARG A 21 3.561 -14.036 5.772 1.00 0.00 N ATOM 0 H ARG A 21 -1.593 -12.598 10.844 1.00 0.00 H new ATOM 0 HA ARG A 21 0.385 -11.904 10.131 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -0.619 -11.977 7.212 1.00 0.00 H new ATOM 0 HB3 ARG A 21 1.050 -12.067 7.738 1.00 0.00 H new ATOM 0 HG2 ARG A 21 0.675 -14.263 8.789 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -1.054 -14.150 8.528 1.00 0.00 H new ATOM 0 HD2 ARG A 21 0.115 -15.615 6.813 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -0.776 -14.292 6.088 1.00 0.00 H new ATOM 0 HE ARG A 21 1.284 -13.289 5.381 1.00 0.00 H new ATOM 0 HH11 ARG A 21 1.802 -15.845 7.735 1.00 0.00 H new ATOM 0 HH12 ARG A 21 3.553 -15.852 7.501 1.00 0.00 H new ATOM 0 HH21 ARG A 21 3.447 -13.294 5.081 1.00 0.00 H new ATOM 0 HH22 ARG A 21 4.492 -14.395 5.985 1.00 0.00 H new ATOM 294 N GLY A 22 -1.546 -9.577 9.496 1.00 0.00 N ATOM 295 CA GLY A 22 -1.667 -8.086 9.328 1.00 0.00 C ATOM 296 C GLY A 22 -3.045 -7.627 8.844 1.00 0.00 C ATOM 297 O GLY A 22 -3.176 -6.554 8.287 1.00 0.00 O ATOM 0 H GLY A 22 -2.374 -10.045 9.864 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.448 -7.604 10.281 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.912 -7.748 8.618 1.00 0.00 H new ATOM 301 N LYS A 23 -4.030 -8.454 9.063 1.00 0.00 N ATOM 302 CA LYS A 23 -5.432 -8.136 8.649 1.00 0.00 C ATOM 303 C LYS A 23 -6.296 -8.754 9.738 1.00 0.00 C ATOM 304 O LYS A 23 -6.114 -9.915 10.043 1.00 0.00 O ATOM 305 CB LYS A 23 -5.723 -8.784 7.286 1.00 0.00 C ATOM 306 CG LYS A 23 -5.075 -7.928 6.182 1.00 0.00 C ATOM 307 CD LYS A 23 -5.362 -8.536 4.796 1.00 0.00 C ATOM 308 CE LYS A 23 -4.949 -7.532 3.699 1.00 0.00 C ATOM 309 NZ LYS A 23 -3.517 -7.146 3.858 1.00 0.00 N ATOM 0 H LYS A 23 -3.922 -9.358 9.522 1.00 0.00 H new ATOM 0 HA LYS A 23 -5.617 -7.067 8.540 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -5.327 -9.799 7.258 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -6.799 -8.857 7.125 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -5.462 -6.910 6.227 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -3.999 -7.867 6.344 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -4.812 -9.469 4.675 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -6.421 -8.776 4.704 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -5.106 -7.974 2.715 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -5.579 -6.645 3.754 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -3.333 -6.269 3.330 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -3.308 -6.994 4.865 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -2.910 -7.906 3.489 1.00 0.00 H new ATOM 323 N CYS A 24 -7.202 -7.996 10.299 1.00 0.00 N ATOM 324 CA CYS A 24 -8.049 -8.579 11.372 1.00 0.00 C ATOM 325 C CYS A 24 -8.940 -9.707 10.874 1.00 0.00 C ATOM 326 O CYS A 24 -9.496 -9.682 9.794 1.00 0.00 O ATOM 327 CB CYS A 24 -8.915 -7.474 12.000 1.00 0.00 C ATOM 328 SG CYS A 24 -8.055 -6.078 12.761 1.00 0.00 S ATOM 0 H CYS A 24 -7.387 -7.021 10.065 1.00 0.00 H new ATOM 0 HA CYS A 24 -7.377 -9.008 12.116 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -9.575 -7.082 11.226 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -9.550 -7.933 12.758 1.00 0.00 H new ATOM 333 N VAL A 25 -9.016 -10.672 11.744 1.00 0.00 N ATOM 334 CA VAL A 25 -9.809 -11.901 11.525 1.00 0.00 C ATOM 335 C VAL A 25 -10.255 -12.333 12.913 1.00 0.00 C ATOM 336 O VAL A 25 -9.544 -12.128 13.876 1.00 0.00 O ATOM 337 CB VAL A 25 -8.931 -12.986 10.902 1.00 0.00 C ATOM 338 CG1 VAL A 25 -8.859 -12.801 9.371 1.00 0.00 C ATOM 339 CG2 VAL A 25 -7.504 -12.966 11.512 1.00 0.00 C ATOM 0 H VAL A 25 -8.533 -10.651 12.642 1.00 0.00 H new ATOM 0 HA VAL A 25 -10.650 -11.733 10.853 1.00 0.00 H new ATOM 0 HB VAL A 25 -9.381 -13.954 11.122 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -8.231 -13.580 8.940 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.862 -12.868 8.949 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -8.434 -11.824 9.142 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -6.900 -13.748 11.051 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -7.043 -11.996 11.328 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -7.565 -13.141 12.586 1.00 0.00 H new ATOM 349 N SER A 26 -11.416 -12.912 12.970 1.00 0.00 N ATOM 350 CA SER A 26 -11.959 -13.377 14.271 1.00 0.00 C ATOM 351 C SER A 26 -11.023 -14.323 15.017 1.00 0.00 C ATOM 352 O SER A 26 -10.424 -15.203 14.432 1.00 0.00 O ATOM 353 CB SER A 26 -13.290 -14.092 14.053 1.00 0.00 C ATOM 354 OG SER A 26 -13.753 -14.323 15.377 1.00 0.00 O ATOM 0 H SER A 26 -12.018 -13.085 12.165 1.00 0.00 H new ATOM 0 HA SER A 26 -12.083 -12.483 14.882 1.00 0.00 H new ATOM 0 HB2 SER A 26 -13.988 -13.479 13.483 1.00 0.00 H new ATOM 0 HB3 SER A 26 -13.161 -15.024 13.503 1.00 0.00 H new ATOM 0 HG SER A 26 -14.617 -14.784 15.346 1.00 0.00 H new ATOM 360 N ILE A 27 -10.948 -14.086 16.301 1.00 0.00 N ATOM 361 CA ILE A 27 -10.085 -14.913 17.199 1.00 0.00 C ATOM 362 C ILE A 27 -10.492 -16.391 17.102 1.00 0.00 C ATOM 363 O ILE A 27 -9.729 -17.273 17.448 1.00 0.00 O ATOM 364 CB ILE A 27 -10.219 -14.449 18.696 1.00 0.00 C ATOM 365 CG1 ILE A 27 -11.543 -13.743 19.058 1.00 0.00 C ATOM 366 CG2 ILE A 27 -9.093 -13.463 19.020 1.00 0.00 C ATOM 367 CD1 ILE A 27 -12.737 -14.608 18.709 1.00 0.00 C ATOM 0 H ILE A 27 -11.458 -13.340 16.774 1.00 0.00 H new ATOM 0 HA ILE A 27 -9.051 -14.786 16.878 1.00 0.00 H new ATOM 0 HB ILE A 27 -10.176 -15.372 19.275 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -11.556 -13.513 20.123 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -11.610 -12.794 18.526 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -9.181 -13.138 20.057 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -8.129 -13.950 18.873 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -9.166 -12.598 18.361 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -13.655 -14.085 18.975 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -12.735 -14.816 17.639 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -12.681 -15.546 19.261 1.00 0.00 H new ATOM 379 N TYR A 28 -11.693 -16.596 16.626 1.00 0.00 N ATOM 380 CA TYR A 28 -12.248 -17.970 16.457 1.00 0.00 C ATOM 381 C TYR A 28 -11.900 -18.463 15.049 1.00 0.00 C ATOM 382 O TYR A 28 -11.389 -19.553 14.882 1.00 0.00 O ATOM 383 CB TYR A 28 -13.776 -17.935 16.624 1.00 0.00 C ATOM 384 CG TYR A 28 -14.183 -17.486 18.039 1.00 0.00 C ATOM 385 CD1 TYR A 28 -13.579 -18.015 19.167 1.00 0.00 C ATOM 386 CD2 TYR A 28 -15.168 -16.530 18.199 1.00 0.00 C ATOM 387 CE1 TYR A 28 -13.954 -17.596 20.425 1.00 0.00 C ATOM 388 CE2 TYR A 28 -15.541 -16.111 19.459 1.00 0.00 C ATOM 389 CZ TYR A 28 -14.937 -16.641 20.580 1.00 0.00 C ATOM 390 OH TYR A 28 -15.312 -16.221 21.840 1.00 0.00 O ATOM 0 H TYR A 28 -12.326 -15.849 16.341 1.00 0.00 H new ATOM 0 HA TYR A 28 -11.824 -18.639 17.206 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -14.207 -17.256 15.888 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -14.187 -18.925 16.424 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -12.807 -18.763 19.060 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -15.650 -16.107 17.330 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -13.475 -18.018 21.296 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -16.312 -15.362 19.569 1.00 0.00 H new ATOM 0 HH TYR A 28 -16.016 -15.544 21.763 1.00 0.00 H new ATOM 400 N GLY A 29 -12.196 -17.622 14.086 1.00 0.00 N ATOM 401 CA GLY A 29 -11.925 -17.944 12.650 1.00 0.00 C ATOM 402 C GLY A 29 -10.473 -18.389 12.438 1.00 0.00 C ATOM 403 O GLY A 29 -10.211 -19.405 11.823 1.00 0.00 O ATOM 0 H GLY A 29 -12.622 -16.708 14.239 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -12.600 -18.733 12.319 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -12.132 -17.069 12.034 1.00 0.00 H new ATOM 407 N GLU A 30 -9.584 -17.594 12.970 1.00 0.00 N ATOM 408 CA GLU A 30 -8.116 -17.853 12.876 1.00 0.00 C ATOM 409 C GLU A 30 -7.569 -18.290 14.256 1.00 0.00 C ATOM 410 O GLU A 30 -6.407 -18.659 14.292 1.00 0.00 O ATOM 411 CB GLU A 30 -7.450 -16.551 12.393 1.00 0.00 C ATOM 412 CG GLU A 30 -6.045 -16.841 11.809 1.00 0.00 C ATOM 413 CD GLU A 30 -4.983 -16.074 12.617 1.00 0.00 C ATOM 414 OE1 GLU A 30 -4.840 -14.894 12.346 1.00 0.00 O ATOM 415 OE2 GLU A 30 -4.376 -16.711 13.462 1.00 0.00 O ATOM 416 OXT GLU A 30 -8.339 -18.235 15.203 1.00 0.00 O ATOM 0 H GLU A 30 -9.823 -16.746 13.484 1.00 0.00 H new ATOM 0 HA GLU A 30 -7.900 -18.659 12.174 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -8.074 -16.077 11.635 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -7.367 -15.849 13.223 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -5.840 -17.911 11.843 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -6.006 -16.542 10.762 1.00 0.00 H new TER 423 GLU A 30