USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 209 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 Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ -168:sc= 0.231 (180deg=-0.0458) USER MOD Single : A 10 HIS : no HD1:sc= -0.378 X(o=-0.38,f=0.0029) USER MOD Single : A 12 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0289) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0.0168 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 CYS SG : rot -173:sc= -1.84 USER MOD ----------------------------------------------------------------- ATOM 58 N TYR A 5 3.231 3.263 0.524 1.00 0.00 N ATOM 59 CA TYR A 5 3.398 2.115 1.399 1.00 0.00 C ATOM 60 C TYR A 5 2.939 0.845 0.702 1.00 0.00 C ATOM 61 O TYR A 5 1.914 0.834 0.023 1.00 0.00 O ATOM 62 CB TYR A 5 2.585 2.283 2.690 1.00 0.00 C ATOM 63 CG TYR A 5 2.802 3.594 3.416 1.00 0.00 C ATOM 64 CD1 TYR A 5 2.143 4.752 3.020 1.00 0.00 C ATOM 65 CD2 TYR A 5 3.652 3.669 4.514 1.00 0.00 C ATOM 66 CE1 TYR A 5 2.329 5.945 3.690 1.00 0.00 C ATOM 67 CE2 TYR A 5 3.840 4.858 5.191 1.00 0.00 C ATOM 68 CZ TYR A 5 3.178 5.993 4.775 1.00 0.00 C ATOM 69 OH TYR A 5 3.364 7.178 5.448 1.00 0.00 O ATOM 0 HA TYR A 5 4.457 2.044 1.645 1.00 0.00 H new ATOM 0 HB2 TYR A 5 1.526 2.189 2.450 1.00 0.00 H new ATOM 0 HB3 TYR A 5 2.832 1.465 3.367 1.00 0.00 H new ATOM 0 HD1 TYR A 5 1.474 4.718 2.173 1.00 0.00 H new ATOM 0 HD2 TYR A 5 4.174 2.783 4.843 1.00 0.00 H new ATOM 0 HE1 TYR A 5 1.812 6.836 3.366 1.00 0.00 H new ATOM 0 HE2 TYR A 5 4.503 4.898 6.043 1.00 0.00 H new ATOM 0 HH TYR A 5 3.992 7.039 6.188 1.00 0.00 H new ATOM 79 N CYS A 6 3.684 -0.229 0.897 1.00 0.00 N ATOM 80 CA CYS A 6 3.326 -1.511 0.319 1.00 0.00 C ATOM 81 C CYS A 6 2.445 -2.246 1.308 1.00 0.00 C ATOM 82 O CYS A 6 2.667 -2.164 2.519 1.00 0.00 O ATOM 83 CB CYS A 6 4.566 -2.338 -0.013 1.00 0.00 C ATOM 84 SG CYS A 6 4.193 -3.921 -0.828 1.00 0.00 S ATOM 0 H CYS A 6 4.540 -0.238 1.451 1.00 0.00 H new ATOM 0 HA CYS A 6 2.791 -1.350 -0.617 1.00 0.00 H new ATOM 0 HB2 CYS A 6 5.220 -1.752 -0.659 1.00 0.00 H new ATOM 0 HB3 CYS A 6 5.118 -2.534 0.906 1.00 0.00 H new ATOM 89 N ARG A 7 1.431 -2.933 0.815 1.00 0.00 N ATOM 90 CA ARG A 7 0.513 -3.637 1.695 1.00 0.00 C ATOM 91 C ARG A 7 0.108 -4.977 1.114 1.00 0.00 C ATOM 92 O ARG A 7 0.003 -5.137 -0.099 1.00 0.00 O ATOM 93 CB ARG A 7 -0.733 -2.791 1.968 1.00 0.00 C ATOM 94 CG ARG A 7 -0.409 -1.398 2.475 1.00 0.00 C ATOM 95 CD ARG A 7 -1.595 -0.750 3.156 1.00 0.00 C ATOM 96 NE ARG A 7 -1.280 0.601 3.619 1.00 0.00 N ATOM 97 CZ ARG A 7 -0.384 0.898 4.563 1.00 0.00 C ATOM 98 NH1 ARG A 7 0.289 -0.065 5.190 1.00 0.00 N ATOM 99 NH2 ARG A 7 -0.169 2.166 4.879 1.00 0.00 N ATOM 0 H ARG A 7 1.222 -3.019 -0.180 1.00 0.00 H new ATOM 0 HA ARG A 7 1.035 -3.814 2.635 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -1.318 -2.710 1.052 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -1.358 -3.301 2.701 1.00 0.00 H new ATOM 0 HG2 ARG A 7 0.425 -1.452 3.175 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -0.086 -0.775 1.641 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -2.436 -0.711 2.463 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -1.908 -1.361 4.003 1.00 0.00 H new ATOM 0 HE ARG A 7 -1.784 1.376 3.187 1.00 0.00 H new ATOM 0 HH11 ARG A 7 0.122 -1.042 4.951 1.00 0.00 H new ATOM 0 HH12 ARG A 7 0.971 0.175 5.910 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -0.686 2.905 4.403 1.00 0.00 H new ATOM 0 HH22 ARG A 7 0.513 2.404 5.599 1.00 0.00 H new ATOM 113 N LYS A 8 -0.110 -5.932 1.997 1.00 0.00 N ATOM 114 CA LYS A 8 -0.502 -7.271 1.597 1.00 0.00 C ATOM 115 C LYS A 8 -2.019 -7.420 1.559 1.00 0.00 C ATOM 116 O LYS A 8 -2.689 -7.385 2.598 1.00 0.00 O ATOM 117 CB LYS A 8 0.095 -8.311 2.547 1.00 0.00 C ATOM 118 CG LYS A 8 -0.067 -7.963 4.019 1.00 0.00 C ATOM 119 CD LYS A 8 0.064 -9.191 4.905 1.00 0.00 C ATOM 120 CE LYS A 8 -1.052 -10.190 4.633 1.00 0.00 C ATOM 121 NZ LYS A 8 -2.401 -9.572 4.774 1.00 0.00 N ATOM 0 H LYS A 8 -0.021 -5.804 3.005 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.116 -7.438 0.591 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.376 -9.275 2.357 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.156 -8.425 2.325 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.685 -7.227 4.304 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.041 -7.501 4.179 1.00 0.00 H new ATOM 0 HD2 LYS A 8 1.030 -9.665 4.732 1.00 0.00 H new ATOM 0 HD3 LYS A 8 0.039 -8.891 5.953 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -0.941 -10.592 3.626 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.964 -11.029 5.323 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -3.125 -10.318 4.783 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -2.446 -9.035 5.664 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.574 -8.931 3.974 1.00 0.00 H new ATOM 135 N GLY A 9 -2.551 -7.616 0.365 1.00 0.00 N ATOM 136 CA GLY A 9 -3.980 -7.799 0.208 1.00 0.00 C ATOM 137 C GLY A 9 -4.669 -6.623 -0.447 1.00 0.00 C ATOM 138 O GLY A 9 -5.344 -6.785 -1.459 1.00 0.00 O ATOM 0 H GLY A 9 -2.018 -7.652 -0.504 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.161 -8.694 -0.387 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.426 -7.972 1.187 1.00 0.00 H new ATOM 142 N HIS A 10 -4.497 -5.441 0.127 1.00 0.00 N ATOM 143 CA HIS A 10 -5.112 -4.226 -0.411 1.00 0.00 C ATOM 144 C HIS A 10 -4.689 -2.994 0.373 1.00 0.00 C ATOM 145 O HIS A 10 -4.210 -3.096 1.503 1.00 0.00 O ATOM 146 CB HIS A 10 -6.650 -4.325 -0.435 1.00 0.00 C ATOM 147 CG HIS A 10 -7.304 -4.591 0.896 1.00 0.00 C ATOM 148 ND1 HIS A 10 -8.658 -4.817 1.030 1.00 0.00 N ATOM 149 CD2 HIS A 10 -6.792 -4.666 2.152 1.00 0.00 C ATOM 150 CE1 HIS A 10 -8.950 -5.016 2.303 1.00 0.00 C ATOM 151 NE2 HIS A 10 -7.836 -4.930 3.003 1.00 0.00 N ATOM 0 H HIS A 10 -3.937 -5.293 0.966 1.00 0.00 H new ATOM 0 HA HIS A 10 -4.758 -4.127 -1.437 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -7.050 -3.394 -0.837 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -6.935 -5.119 -1.125 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -5.756 -4.541 2.429 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -9.934 -5.215 2.702 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -7.762 -5.042 4.014 1.00 0.00 H new ATOM 160 N CYS A 11 -4.878 -1.842 -0.246 1.00 0.00 N ATOM 161 CA CYS A 11 -4.534 -0.562 0.359 1.00 0.00 C ATOM 162 C CYS A 11 -5.553 -0.166 1.418 1.00 0.00 C ATOM 163 O CYS A 11 -6.667 -0.700 1.462 1.00 0.00 O ATOM 164 CB CYS A 11 -4.503 0.532 -0.707 1.00 0.00 C ATOM 165 SG CYS A 11 -3.746 0.024 -2.283 1.00 0.00 S ATOM 0 H CYS A 11 -5.274 -1.765 -1.183 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.553 -0.670 0.821 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.523 0.865 -0.898 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.956 1.389 -0.315 1.00 0.00 H new ATOM 170 N LYS A 12 -5.180 0.799 2.243 1.00 0.00 N ATOM 171 CA LYS A 12 -6.066 1.316 3.272 1.00 0.00 C ATOM 172 C LYS A 12 -7.061 2.283 2.642 1.00 0.00 C ATOM 173 O LYS A 12 -6.838 2.766 1.527 1.00 0.00 O ATOM 174 CB LYS A 12 -5.267 2.033 4.366 1.00 0.00 C ATOM 175 CG LYS A 12 -4.416 1.106 5.218 1.00 0.00 C ATOM 176 CD LYS A 12 -3.480 1.888 6.133 1.00 0.00 C ATOM 177 CE LYS A 12 -4.237 2.829 7.058 1.00 0.00 C ATOM 178 NZ LYS A 12 -5.107 2.094 8.016 1.00 0.00 N ATOM 0 H LYS A 12 -4.262 1.243 2.219 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.600 0.482 3.728 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -4.621 2.777 3.901 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -5.959 2.571 5.013 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -5.063 0.466 5.819 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -3.831 0.451 4.572 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -2.891 1.191 6.729 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -2.778 2.462 5.528 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -3.526 3.442 7.612 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -4.847 3.508 6.463 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -5.538 2.768 8.681 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -5.856 1.596 7.493 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -4.536 1.404 8.544 1.00 0.00 H new ATOM 192 N ARG A 13 -8.150 2.566 3.359 1.00 0.00 N ATOM 193 CA ARG A 13 -9.188 3.488 2.884 1.00 0.00 C ATOM 194 C ARG A 13 -8.658 4.920 2.814 1.00 0.00 C ATOM 195 O ARG A 13 -9.073 5.790 3.577 1.00 0.00 O ATOM 196 CB ARG A 13 -10.414 3.430 3.797 1.00 0.00 C ATOM 197 CG ARG A 13 -11.179 2.119 3.722 1.00 0.00 C ATOM 198 CD ARG A 13 -11.768 1.892 2.338 1.00 0.00 C ATOM 199 NE ARG A 13 -12.647 0.722 2.301 1.00 0.00 N ATOM 200 CZ ARG A 13 -13.284 0.298 1.206 1.00 0.00 C ATOM 201 NH1 ARG A 13 -13.118 0.932 0.049 1.00 0.00 N ATOM 202 NH2 ARG A 13 -14.084 -0.762 1.269 1.00 0.00 N ATOM 0 H ARG A 13 -8.338 2.167 4.279 1.00 0.00 H new ATOM 0 HA ARG A 13 -9.478 3.177 1.880 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -10.096 3.595 4.826 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -11.087 4.247 3.537 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -10.513 1.294 3.974 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -11.979 2.121 4.462 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -12.328 2.776 2.033 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -10.961 1.762 1.617 1.00 0.00 H new ATOM 0 HE ARG A 13 -12.782 0.198 3.165 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -12.503 1.744 -0.004 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -13.606 0.606 -0.786 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -14.212 -1.252 2.154 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -14.570 -1.085 0.432 1.00 0.00 H new ATOM 216 N GLY A 14 -7.729 5.139 1.904 1.00 0.00 N ATOM 217 CA GLY A 14 -7.120 6.436 1.733 1.00 0.00 C ATOM 218 C GLY A 14 -6.007 6.392 0.706 1.00 0.00 C ATOM 219 O GLY A 14 -5.696 7.397 0.067 1.00 0.00 O ATOM 0 H GLY A 14 -7.379 4.424 1.267 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -7.876 7.157 1.422 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -6.723 6.782 2.687 1.00 0.00 H new ATOM 223 N GLU A 15 -5.404 5.222 0.543 1.00 0.00 N ATOM 224 CA GLU A 15 -4.322 5.049 -0.407 1.00 0.00 C ATOM 225 C GLU A 15 -4.838 4.626 -1.779 1.00 0.00 C ATOM 226 O GLU A 15 -5.889 3.990 -1.898 1.00 0.00 O ATOM 227 CB GLU A 15 -3.332 4.024 0.134 1.00 0.00 C ATOM 228 CG GLU A 15 -2.686 4.457 1.439 1.00 0.00 C ATOM 229 CD GLU A 15 -2.464 3.305 2.391 1.00 0.00 C ATOM 230 OE1 GLU A 15 -2.849 2.166 2.056 1.00 0.00 O ATOM 231 OE2 GLU A 15 -1.916 3.532 3.489 1.00 0.00 O ATOM 0 H GLU A 15 -5.650 4.378 1.060 1.00 0.00 H new ATOM 0 HA GLU A 15 -3.820 6.008 -0.535 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -3.846 3.075 0.286 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -2.555 3.849 -0.610 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.730 4.935 1.225 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -3.316 5.205 1.921 1.00 0.00 H new ATOM 238 N ARG A 16 -4.086 4.984 -2.806 1.00 0.00 N ATOM 239 CA ARG A 16 -4.421 4.646 -4.180 1.00 0.00 C ATOM 240 C ARG A 16 -3.362 3.676 -4.700 1.00 0.00 C ATOM 241 O ARG A 16 -2.182 3.834 -4.397 1.00 0.00 O ATOM 242 CB ARG A 16 -4.491 5.917 -5.055 1.00 0.00 C ATOM 243 CG ARG A 16 -3.194 6.266 -5.784 1.00 0.00 C ATOM 244 CD ARG A 16 -3.236 7.660 -6.399 1.00 0.00 C ATOM 245 NE ARG A 16 -2.828 8.697 -5.445 1.00 0.00 N ATOM 246 CZ ARG A 16 -2.839 10.010 -5.704 1.00 0.00 C ATOM 247 NH1 ARG A 16 -3.279 10.468 -6.871 1.00 0.00 N ATOM 248 NH2 ARG A 16 -2.407 10.862 -4.785 1.00 0.00 N ATOM 0 H ARG A 16 -3.223 5.519 -2.711 1.00 0.00 H new ATOM 0 HA ARG A 16 -5.404 4.176 -4.223 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -5.283 5.790 -5.793 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -4.775 6.760 -4.425 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -2.359 6.204 -5.086 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -3.010 5.531 -6.567 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -2.581 7.691 -7.270 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -4.246 7.870 -6.752 1.00 0.00 H new ATOM 0 HE ARG A 16 -2.515 8.397 -4.522 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -3.613 9.817 -7.581 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -3.283 11.471 -7.057 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -2.069 10.516 -3.887 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -2.413 11.864 -4.976 1.00 0.00 H new ATOM 262 N VAL A 17 -3.774 2.668 -5.448 1.00 0.00 N ATOM 263 CA VAL A 17 -2.830 1.684 -5.966 1.00 0.00 C ATOM 264 C VAL A 17 -1.895 2.312 -6.989 1.00 0.00 C ATOM 265 O VAL A 17 -2.336 2.854 -8.003 1.00 0.00 O ATOM 266 CB VAL A 17 -3.555 0.484 -6.613 1.00 0.00 C ATOM 267 CG1 VAL A 17 -2.563 -0.610 -6.989 1.00 0.00 C ATOM 268 CG2 VAL A 17 -4.632 -0.063 -5.687 1.00 0.00 C ATOM 0 H VAL A 17 -4.746 2.507 -5.711 1.00 0.00 H new ATOM 0 HA VAL A 17 -2.250 1.326 -5.116 1.00 0.00 H new ATOM 0 HB VAL A 17 -4.038 0.835 -7.525 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -3.097 -1.445 -7.443 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -1.837 -0.214 -7.699 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -2.045 -0.954 -6.094 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -5.128 -0.907 -6.165 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -4.176 -0.391 -4.753 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -5.364 0.718 -5.479 1.00 0.00 H new ATOM 278 N ARG A 18 -0.603 2.224 -6.717 1.00 0.00 N ATOM 279 CA ARG A 18 0.407 2.760 -7.611 1.00 0.00 C ATOM 280 C ARG A 18 0.961 1.621 -8.448 1.00 0.00 C ATOM 281 O ARG A 18 1.283 1.785 -9.624 1.00 0.00 O ATOM 282 CB ARG A 18 1.523 3.444 -6.806 1.00 0.00 C ATOM 283 CG ARG A 18 2.408 4.395 -7.614 1.00 0.00 C ATOM 284 CD ARG A 18 3.369 3.654 -8.531 1.00 0.00 C ATOM 285 NE ARG A 18 4.301 2.802 -7.788 1.00 0.00 N ATOM 286 CZ ARG A 18 5.092 1.893 -8.360 1.00 0.00 C ATOM 287 NH1 ARG A 18 5.015 1.673 -9.669 1.00 0.00 N ATOM 288 NH2 ARG A 18 5.947 1.193 -7.620 1.00 0.00 N ATOM 0 H ARG A 18 -0.228 1.783 -5.877 1.00 0.00 H new ATOM 0 HA ARG A 18 -0.033 3.511 -8.267 1.00 0.00 H new ATOM 0 HB2 ARG A 18 1.071 4.001 -5.985 1.00 0.00 H new ATOM 0 HB3 ARG A 18 2.153 2.675 -6.360 1.00 0.00 H new ATOM 0 HG2 ARG A 18 1.778 5.055 -8.210 1.00 0.00 H new ATOM 0 HG3 ARG A 18 2.976 5.027 -6.931 1.00 0.00 H new ATOM 0 HD2 ARG A 18 2.800 3.042 -9.231 1.00 0.00 H new ATOM 0 HD3 ARG A 18 3.932 4.376 -9.123 1.00 0.00 H new ATOM 0 HE ARG A 18 4.348 2.910 -6.775 1.00 0.00 H new ATOM 0 HH11 ARG A 18 4.351 2.200 -10.236 1.00 0.00 H new ATOM 0 HH12 ARG A 18 5.620 0.978 -10.106 1.00 0.00 H new ATOM 0 HH21 ARG A 18 5.998 1.351 -6.614 1.00 0.00 H new ATOM 0 HH22 ARG A 18 6.551 0.498 -8.059 1.00 0.00 H new ATOM 302 N GLY A 19 1.064 0.463 -7.823 1.00 0.00 N ATOM 303 CA GLY A 19 1.573 -0.703 -8.506 1.00 0.00 C ATOM 304 C GLY A 19 1.605 -1.908 -7.601 1.00 0.00 C ATOM 305 O GLY A 19 1.200 -1.827 -6.450 1.00 0.00 O ATOM 0 H GLY A 19 0.803 0.309 -6.849 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.951 -0.917 -9.375 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.578 -0.499 -8.876 1.00 0.00 H new ATOM 309 N THR A 20 2.082 -3.019 -8.116 1.00 0.00 N ATOM 310 CA THR A 20 2.167 -4.245 -7.342 1.00 0.00 C ATOM 311 C THR A 20 3.579 -4.470 -6.814 1.00 0.00 C ATOM 312 O THR A 20 4.557 -4.193 -7.506 1.00 0.00 O ATOM 313 CB THR A 20 1.738 -5.455 -8.190 1.00 0.00 C ATOM 314 OG1 THR A 20 2.308 -5.350 -9.503 1.00 0.00 O ATOM 315 CG2 THR A 20 0.223 -5.540 -8.292 1.00 0.00 C ATOM 0 H THR A 20 2.420 -3.102 -9.075 1.00 0.00 H new ATOM 0 HA THR A 20 1.490 -4.142 -6.494 1.00 0.00 H new ATOM 0 HB THR A 20 2.099 -6.361 -7.704 1.00 0.00 H new ATOM 0 HG1 THR A 20 2.035 -6.122 -10.041 1.00 0.00 H new ATOM 0 HG21 THR A 20 -0.053 -6.404 -8.897 1.00 0.00 H new ATOM 0 HG22 THR A 20 -0.204 -5.644 -7.294 1.00 0.00 H new ATOM 0 HG23 THR A 20 -0.162 -4.633 -8.758 1.00 0.00 H new ATOM 323 N CYS A 21 3.677 -4.988 -5.597 1.00 0.00 N ATOM 324 CA CYS A 21 4.970 -5.276 -4.991 1.00 0.00 C ATOM 325 C CYS A 21 5.407 -6.670 -5.387 1.00 0.00 C ATOM 326 O CYS A 21 6.556 -6.912 -5.748 1.00 0.00 O ATOM 327 CB CYS A 21 4.886 -5.199 -3.468 1.00 0.00 C ATOM 328 SG CYS A 21 4.512 -3.549 -2.799 1.00 0.00 S ATOM 0 H CYS A 21 2.876 -5.218 -5.009 1.00 0.00 H new ATOM 0 HA CYS A 21 5.689 -4.536 -5.342 1.00 0.00 H new ATOM 0 HB2 CYS A 21 4.120 -5.895 -3.126 1.00 0.00 H new ATOM 0 HB3 CYS A 21 5.834 -5.538 -3.050 1.00 0.00 H new ATOM 333 N GLY A 22 4.457 -7.580 -5.306 1.00 0.00 N ATOM 334 CA GLY A 22 4.704 -8.956 -5.645 1.00 0.00 C ATOM 335 C GLY A 22 3.528 -9.825 -5.275 1.00 0.00 C ATOM 336 O GLY A 22 2.388 -9.348 -5.233 1.00 0.00 O ATOM 0 H GLY A 22 3.502 -7.383 -5.006 1.00 0.00 H new ATOM 0 HA2 GLY A 22 4.901 -9.041 -6.714 1.00 0.00 H new ATOM 0 HA3 GLY A 22 5.597 -9.307 -5.127 1.00 0.00 H new ATOM 340 N ILE A 23 3.799 -11.089 -4.998 1.00 0.00 N ATOM 341 CA ILE A 23 2.759 -12.034 -4.631 1.00 0.00 C ATOM 342 C ILE A 23 2.031 -11.585 -3.365 1.00 0.00 C ATOM 343 O ILE A 23 2.568 -11.682 -2.264 1.00 0.00 O ATOM 344 CB ILE A 23 3.321 -13.464 -4.418 1.00 0.00 C ATOM 345 CG1 ILE A 23 4.008 -13.991 -5.686 1.00 0.00 C ATOM 346 CG2 ILE A 23 2.209 -14.417 -3.996 1.00 0.00 C ATOM 347 CD1 ILE A 23 5.432 -13.504 -5.871 1.00 0.00 C ATOM 0 H ILE A 23 4.738 -11.486 -5.021 1.00 0.00 H new ATOM 0 HA ILE A 23 2.056 -12.060 -5.464 1.00 0.00 H new ATOM 0 HB ILE A 23 4.066 -13.410 -3.624 1.00 0.00 H new ATOM 0 HG12 ILE A 23 4.010 -15.081 -5.658 1.00 0.00 H new ATOM 0 HG13 ILE A 23 3.419 -13.695 -6.554 1.00 0.00 H new ATOM 0 HG21 ILE A 23 2.621 -15.416 -3.851 1.00 0.00 H new ATOM 0 HG22 ILE A 23 1.766 -14.068 -3.063 1.00 0.00 H new ATOM 0 HG23 ILE A 23 1.444 -14.449 -4.772 1.00 0.00 H new ATOM 0 HD11 ILE A 23 5.843 -13.923 -6.790 1.00 0.00 H new ATOM 0 HD12 ILE A 23 5.439 -12.416 -5.933 1.00 0.00 H new ATOM 0 HD13 ILE A 23 6.039 -13.823 -5.023 1.00 0.00 H new ATOM 359 N ARG A 24 0.797 -11.114 -3.554 1.00 0.00 N ATOM 360 CA ARG A 24 -0.075 -10.652 -2.468 1.00 0.00 C ATOM 361 C ARG A 24 0.345 -9.306 -1.868 1.00 0.00 C ATOM 362 O ARG A 24 -0.103 -8.969 -0.773 1.00 0.00 O ATOM 363 CB ARG A 24 -0.164 -11.698 -1.347 1.00 0.00 C ATOM 364 CG ARG A 24 -0.919 -12.958 -1.733 1.00 0.00 C ATOM 365 CD ARG A 24 -1.090 -13.887 -0.542 1.00 0.00 C ATOM 366 NE ARG A 24 -1.791 -15.126 -0.895 1.00 0.00 N ATOM 367 CZ ARG A 24 -1.243 -16.132 -1.584 1.00 0.00 C ATOM 368 NH1 ARG A 24 0.039 -16.085 -1.933 1.00 0.00 N ATOM 369 NH2 ARG A 24 -1.975 -17.195 -1.902 1.00 0.00 N ATOM 0 H ARG A 24 0.368 -11.041 -4.477 1.00 0.00 H new ATOM 0 HA ARG A 24 -1.053 -10.510 -2.928 1.00 0.00 H new ATOM 0 HB2 ARG A 24 0.845 -11.972 -1.039 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -0.650 -11.247 -0.482 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -1.898 -12.690 -2.131 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -0.383 -13.477 -2.527 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -0.110 -14.131 -0.132 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -1.644 -13.370 0.242 1.00 0.00 H new ATOM 0 HE ARG A 24 -2.761 -15.227 -0.595 1.00 0.00 H new ATOM 0 HH11 ARG A 24 0.609 -15.279 -1.675 1.00 0.00 H new ATOM 0 HH12 ARG A 24 0.453 -16.855 -2.459 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -2.954 -17.243 -1.620 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -1.558 -17.963 -2.428 1.00 0.00 H new ATOM 383 N PHE A 25 1.161 -8.515 -2.567 1.00 0.00 N ATOM 384 CA PHE A 25 1.556 -7.213 -2.040 1.00 0.00 C ATOM 385 C PHE A 25 1.443 -6.162 -3.126 1.00 0.00 C ATOM 386 O PHE A 25 1.812 -6.404 -4.277 1.00 0.00 O ATOM 387 CB PHE A 25 2.987 -7.224 -1.483 1.00 0.00 C ATOM 388 CG PHE A 25 3.183 -8.084 -0.262 1.00 0.00 C ATOM 389 CD1 PHE A 25 3.181 -9.466 -0.357 1.00 0.00 C ATOM 390 CD2 PHE A 25 3.366 -7.505 0.984 1.00 0.00 C ATOM 391 CE1 PHE A 25 3.354 -10.254 0.762 1.00 0.00 C ATOM 392 CE2 PHE A 25 3.542 -8.289 2.108 1.00 0.00 C ATOM 393 CZ PHE A 25 3.533 -9.666 1.997 1.00 0.00 C ATOM 0 H PHE A 25 1.553 -8.748 -3.479 1.00 0.00 H new ATOM 0 HA PHE A 25 0.881 -6.976 -1.217 1.00 0.00 H new ATOM 0 HB2 PHE A 25 3.664 -7.568 -2.265 1.00 0.00 H new ATOM 0 HB3 PHE A 25 3.275 -6.201 -1.240 1.00 0.00 H new ATOM 0 HD1 PHE A 25 3.042 -9.933 -1.321 1.00 0.00 H new ATOM 0 HD2 PHE A 25 3.371 -6.429 1.077 1.00 0.00 H new ATOM 0 HE1 PHE A 25 3.349 -11.330 0.671 1.00 0.00 H new ATOM 0 HE2 PHE A 25 3.687 -7.826 3.073 1.00 0.00 H new ATOM 0 HZ PHE A 25 3.666 -10.281 2.875 1.00 0.00 H new ATOM 403 N LEU A 26 0.934 -5.001 -2.760 1.00 0.00 N ATOM 404 CA LEU A 26 0.772 -3.906 -3.699 1.00 0.00 C ATOM 405 C LEU A 26 1.250 -2.600 -3.078 1.00 0.00 C ATOM 406 O LEU A 26 1.078 -2.362 -1.882 1.00 0.00 O ATOM 407 CB LEU A 26 -0.683 -3.782 -4.188 1.00 0.00 C ATOM 408 CG LEU A 26 -1.763 -3.645 -3.106 1.00 0.00 C ATOM 409 CD1 LEU A 26 -3.025 -3.050 -3.706 1.00 0.00 C ATOM 410 CD2 LEU A 26 -2.084 -4.995 -2.481 1.00 0.00 C ATOM 0 H LEU A 26 0.623 -4.791 -1.812 1.00 0.00 H new ATOM 0 HA LEU A 26 1.387 -4.124 -4.572 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -0.748 -2.916 -4.846 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -0.915 -4.659 -4.792 1.00 0.00 H new ATOM 0 HG LEU A 26 -1.381 -2.985 -2.327 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -3.787 -2.956 -2.932 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -2.803 -2.066 -4.118 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -3.393 -3.701 -4.499 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.852 -4.869 -1.718 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.446 -5.676 -3.251 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -1.184 -5.408 -2.026 1.00 0.00 H new ATOM 422 N TYR A 27 1.865 -1.771 -3.903 1.00 0.00 N ATOM 423 CA TYR A 27 2.392 -0.493 -3.479 1.00 0.00 C ATOM 424 C TYR A 27 1.334 0.576 -3.677 1.00 0.00 C ATOM 425 O TYR A 27 0.916 0.857 -4.812 1.00 0.00 O ATOM 426 CB TYR A 27 3.650 -0.168 -4.285 1.00 0.00 C ATOM 427 CG TYR A 27 4.611 0.777 -3.602 1.00 0.00 C ATOM 428 CD1 TYR A 27 4.944 0.610 -2.264 1.00 0.00 C ATOM 429 CD2 TYR A 27 5.201 1.823 -4.298 1.00 0.00 C ATOM 430 CE1 TYR A 27 5.834 1.462 -1.637 1.00 0.00 C ATOM 431 CE2 TYR A 27 6.093 2.678 -3.680 1.00 0.00 C ATOM 432 CZ TYR A 27 6.406 2.493 -2.349 1.00 0.00 C ATOM 433 OH TYR A 27 7.290 3.344 -1.730 1.00 0.00 O ATOM 0 H TYR A 27 2.012 -1.970 -4.892 1.00 0.00 H new ATOM 0 HA TYR A 27 2.658 -0.530 -2.423 1.00 0.00 H new ATOM 0 HB2 TYR A 27 4.173 -1.098 -4.507 1.00 0.00 H new ATOM 0 HB3 TYR A 27 3.352 0.266 -5.239 1.00 0.00 H new ATOM 0 HD1 TYR A 27 4.500 -0.199 -1.704 1.00 0.00 H new ATOM 0 HD2 TYR A 27 4.959 1.971 -5.340 1.00 0.00 H new ATOM 0 HE1 TYR A 27 6.079 1.320 -0.595 1.00 0.00 H new ATOM 0 HE2 TYR A 27 6.543 3.487 -4.236 1.00 0.00 H new ATOM 0 HH TYR A 27 7.603 4.015 -2.372 1.00 0.00 H new ATOM 443 N CYS A 28 0.884 1.137 -2.574 1.00 0.00 N ATOM 444 CA CYS A 28 -0.159 2.150 -2.598 1.00 0.00 C ATOM 445 C CYS A 28 0.352 3.513 -2.142 1.00 0.00 C ATOM 446 O CYS A 28 1.135 3.618 -1.200 1.00 0.00 O ATOM 447 CB CYS A 28 -1.317 1.719 -1.700 1.00 0.00 C ATOM 448 SG CYS A 28 -1.766 -0.037 -1.860 1.00 0.00 S ATOM 0 H CYS A 28 1.226 0.908 -1.640 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.495 2.247 -3.630 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.053 1.923 -0.662 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -2.190 2.329 -1.933 1.00 0.00 H new ATOM 453 N CYS A 29 -0.128 4.553 -2.803 1.00 0.00 N ATOM 454 CA CYS A 29 0.231 5.925 -2.469 1.00 0.00 C ATOM 455 C CYS A 29 -1.040 6.693 -2.127 1.00 0.00 C ATOM 456 O CYS A 29 -1.998 6.651 -2.895 1.00 0.00 O ATOM 457 CB CYS A 29 0.931 6.605 -3.649 1.00 0.00 C ATOM 458 SG CYS A 29 2.306 5.649 -4.368 1.00 0.00 S ATOM 0 H CYS A 29 -0.777 4.472 -3.586 1.00 0.00 H new ATOM 0 HA CYS A 29 0.914 5.918 -1.619 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.194 6.800 -4.428 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.311 7.572 -3.321 1.00 0.00 H new ATOM 0 HG CYS A 29 2.919 6.372 -5.258 1.00 0.00 H new ATOM 463 N PRO A 30 -1.081 7.397 -0.980 1.00 0.00 N ATOM 464 CA PRO A 30 -2.261 8.164 -0.561 1.00 0.00 C ATOM 465 C PRO A 30 -2.818 9.024 -1.685 1.00 0.00 C ATOM 466 O PRO A 30 -2.061 9.569 -2.489 1.00 0.00 O ATOM 467 CB PRO A 30 -1.735 9.044 0.561 1.00 0.00 C ATOM 468 CG PRO A 30 -0.586 8.285 1.135 1.00 0.00 C ATOM 469 CD PRO A 30 0.017 7.500 -0.002 1.00 0.00 C ATOM 0 HA PRO A 30 -3.082 7.512 -0.261 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -1.418 10.017 0.185 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -2.503 9.227 1.313 1.00 0.00 H new ATOM 0 HG2 PRO A 30 0.148 8.963 1.571 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -0.919 7.620 1.932 1.00 0.00 H new ATOM 0 HD2 PRO A 30 0.883 8.010 -0.425 1.00 0.00 H new ATOM 0 HD3 PRO A 30 0.354 6.517 0.326 1.00 0.00 H new