USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 205 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 15 CYS SG : rot 174:sc= -0.831 USER MOD Set 1.2: A 17 THR OG1 : rot 180:sc= 0 USER MOD Set 1.3: A 18 CYS SG : rot -97:sc= -1.03 USER MOD Set 1.4: A 31 HIS : no HE2:sc= -4.64 K(o=-8.6,f=-15) USER MOD Set 1.5: A 35 HIS : no HE2:sc= -2.13! C(o=-8.6!,f=-14!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.0015) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.077 K(o=-0.077,f=-1.3) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -1.99! C(o=-2!,f=-4.2!) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 33 MET CE :methyl -149:sc= 0 (180deg=-0.00752) USER MOD ----------------------------------------------------------------- ATOM 105 N LYS A 11 -7.818 -7.288 -1.796 1.00 0.00 N ATOM 106 CA LYS A 11 -8.391 -6.057 -2.327 1.00 0.00 C ATOM 107 C LYS A 11 -7.893 -5.794 -3.745 1.00 0.00 C ATOM 108 O LYS A 11 -6.802 -6.211 -4.134 1.00 0.00 O ATOM 109 CB LYS A 11 -8.038 -4.874 -1.423 1.00 0.00 C ATOM 110 CG LYS A 11 -8.340 -5.119 0.045 1.00 0.00 C ATOM 111 CD LYS A 11 -9.773 -5.580 0.250 1.00 0.00 C ATOM 112 CE LYS A 11 -10.759 -4.672 -0.470 1.00 0.00 C ATOM 113 NZ LYS A 11 -12.143 -4.828 0.056 1.00 0.00 N ATOM 0 HA LYS A 11 -9.474 -6.172 -2.356 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -6.978 -4.646 -1.534 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.589 -3.995 -1.757 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.655 -5.871 0.438 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.167 -4.204 0.611 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -9.884 -6.601 -0.115 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -10.002 -5.596 1.315 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -10.444 -3.634 -0.360 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -10.748 -4.897 -1.536 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -12.784 -4.193 -0.460 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -12.454 -5.812 -0.071 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -12.159 -4.588 1.068 1.00 0.00 H new ATOM 127 N PRO A 12 -8.710 -5.083 -4.537 1.00 0.00 N ATOM 128 CA PRO A 12 -8.372 -4.746 -5.923 1.00 0.00 C ATOM 129 C PRO A 12 -7.239 -3.729 -6.013 1.00 0.00 C ATOM 130 O PRO A 12 -6.608 -3.579 -7.060 1.00 0.00 O ATOM 131 CB PRO A 12 -9.671 -4.149 -6.469 1.00 0.00 C ATOM 132 CG PRO A 12 -10.382 -3.626 -5.269 1.00 0.00 C ATOM 133 CD PRO A 12 -10.025 -4.553 -4.140 1.00 0.00 C ATOM 0 HA PRO A 12 -8.019 -5.614 -6.479 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.470 -3.354 -7.188 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.267 -4.902 -6.985 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.074 -2.604 -5.047 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.460 -3.606 -5.432 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.975 -4.025 -3.187 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.761 -5.349 -4.025 1.00 0.00 H new ATOM 141 N PHE A 13 -6.986 -3.033 -4.910 1.00 0.00 N ATOM 142 CA PHE A 13 -5.929 -2.030 -4.864 1.00 0.00 C ATOM 143 C PHE A 13 -4.719 -2.549 -4.092 1.00 0.00 C ATOM 144 O PHE A 13 -4.862 -3.178 -3.044 1.00 0.00 O ATOM 145 CB PHE A 13 -6.446 -0.742 -4.220 1.00 0.00 C ATOM 146 CG PHE A 13 -7.775 -0.294 -4.757 1.00 0.00 C ATOM 147 CD1 PHE A 13 -7.844 0.558 -5.848 1.00 0.00 C ATOM 148 CD2 PHE A 13 -8.954 -0.724 -4.172 1.00 0.00 C ATOM 149 CE1 PHE A 13 -9.065 0.972 -6.346 1.00 0.00 C ATOM 150 CE2 PHE A 13 -10.178 -0.314 -4.665 1.00 0.00 C ATOM 151 CZ PHE A 13 -10.234 0.536 -5.753 1.00 0.00 C ATOM 0 H PHE A 13 -7.499 -3.145 -4.035 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.620 -1.817 -5.887 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -6.530 -0.892 -3.144 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -5.715 0.051 -4.375 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.933 0.902 -6.315 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -8.917 -1.387 -3.321 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -9.105 1.635 -7.197 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -11.090 -0.658 -4.200 1.00 0.00 H new ATOM 0 HZ PHE A 13 -11.190 0.859 -6.139 1.00 0.00 H new ATOM 161 N ARG A 14 -3.529 -2.279 -4.619 1.00 0.00 N ATOM 162 CA ARG A 14 -2.294 -2.720 -3.981 1.00 0.00 C ATOM 163 C ARG A 14 -1.149 -1.761 -4.293 1.00 0.00 C ATOM 164 O ARG A 14 -1.002 -1.300 -5.425 1.00 0.00 O ATOM 165 CB ARG A 14 -1.932 -4.132 -4.443 1.00 0.00 C ATOM 166 CG ARG A 14 -0.841 -4.785 -3.610 1.00 0.00 C ATOM 167 CD ARG A 14 -0.211 -5.961 -4.341 1.00 0.00 C ATOM 168 NE ARG A 14 1.168 -6.193 -3.917 1.00 0.00 N ATOM 169 CZ ARG A 14 2.036 -6.922 -4.609 1.00 0.00 C ATOM 170 NH1 ARG A 14 1.671 -7.486 -5.752 1.00 0.00 N ATOM 171 NH2 ARG A 14 3.273 -7.087 -4.159 1.00 0.00 N ATOM 0 H ARG A 14 -3.394 -1.758 -5.485 1.00 0.00 H new ATOM 0 HA ARG A 14 -2.454 -2.729 -2.903 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -2.825 -4.756 -4.410 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -1.609 -4.093 -5.483 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -0.073 -4.049 -3.373 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -1.259 -5.126 -2.663 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -0.802 -6.859 -4.160 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -0.234 -5.775 -5.415 1.00 0.00 H new ATOM 0 HE ARG A 14 1.481 -5.772 -3.042 1.00 0.00 H new ATOM 0 HH11 ARG A 14 0.721 -7.361 -6.102 1.00 0.00 H new ATOM 0 HH12 ARG A 14 2.340 -8.045 -6.281 1.00 0.00 H new ATOM 0 HH21 ARG A 14 3.558 -6.654 -3.281 1.00 0.00 H new ATOM 0 HH22 ARG A 14 3.939 -7.647 -4.691 1.00 0.00 H new ATOM 185 N CYS A 15 -0.339 -1.466 -3.282 1.00 0.00 N ATOM 186 CA CYS A 15 0.793 -0.562 -3.447 1.00 0.00 C ATOM 187 C CYS A 15 2.032 -1.321 -3.912 1.00 0.00 C ATOM 188 O CYS A 15 2.514 -2.223 -3.227 1.00 0.00 O ATOM 189 CB CYS A 15 1.089 0.163 -2.133 1.00 0.00 C ATOM 190 SG CYS A 15 2.538 1.266 -2.202 1.00 0.00 S ATOM 0 H CYS A 15 -0.446 -1.840 -2.339 1.00 0.00 H new ATOM 0 HA CYS A 15 0.531 0.172 -4.209 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.214 0.747 -1.848 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.247 -0.578 -1.349 1.00 0.00 H new ATOM 0 HG CYS A 15 2.633 1.928 -1.087 1.00 0.00 H new ATOM 195 N ASP A 16 2.542 -0.950 -5.081 1.00 0.00 N ATOM 196 CA ASP A 16 3.726 -1.594 -5.638 1.00 0.00 C ATOM 197 C ASP A 16 5.000 -0.966 -5.080 1.00 0.00 C ATOM 198 O ASP A 16 5.987 -0.796 -5.797 1.00 0.00 O ATOM 199 CB ASP A 16 3.718 -1.491 -7.164 1.00 0.00 C ATOM 200 CG ASP A 16 4.106 -0.110 -7.654 1.00 0.00 C ATOM 201 OD1 ASP A 16 3.882 0.868 -6.909 1.00 0.00 O ATOM 202 OD2 ASP A 16 4.633 -0.006 -8.780 1.00 0.00 O ATOM 0 H ASP A 16 2.154 -0.206 -5.662 1.00 0.00 H new ATOM 0 HA ASP A 16 3.706 -2.646 -5.352 1.00 0.00 H new ATOM 0 HB2 ASP A 16 4.407 -2.227 -7.578 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.724 -1.739 -7.537 1.00 0.00 H new ATOM 207 N THR A 17 4.971 -0.623 -3.796 1.00 0.00 N ATOM 208 CA THR A 17 6.121 -0.012 -3.142 1.00 0.00 C ATOM 209 C THR A 17 6.448 -0.719 -1.832 1.00 0.00 C ATOM 210 O THR A 17 7.559 -1.214 -1.641 1.00 0.00 O ATOM 211 CB THR A 17 5.879 1.483 -2.861 1.00 0.00 C ATOM 212 OG1 THR A 17 5.429 2.139 -4.051 1.00 0.00 O ATOM 213 CG2 THR A 17 7.149 2.151 -2.356 1.00 0.00 C ATOM 0 H THR A 17 4.163 -0.758 -3.188 1.00 0.00 H new ATOM 0 HA THR A 17 6.964 -0.113 -3.825 1.00 0.00 H new ATOM 0 HB THR A 17 5.113 1.566 -2.090 1.00 0.00 H new ATOM 0 HG1 THR A 17 5.276 3.089 -3.863 1.00 0.00 H new ATOM 0 HG21 THR A 17 6.954 3.206 -2.164 1.00 0.00 H new ATOM 0 HG22 THR A 17 7.472 1.668 -1.434 1.00 0.00 H new ATOM 0 HG23 THR A 17 7.933 2.058 -3.108 1.00 0.00 H new ATOM 221 N CYS A 18 5.473 -0.762 -0.930 1.00 0.00 N ATOM 222 CA CYS A 18 5.656 -1.408 0.364 1.00 0.00 C ATOM 223 C CYS A 18 4.751 -2.630 0.495 1.00 0.00 C ATOM 224 O CYS A 18 4.405 -3.044 1.602 1.00 0.00 O ATOM 225 CB CYS A 18 5.364 -0.421 1.496 1.00 0.00 C ATOM 226 SG CYS A 18 3.695 0.306 1.438 1.00 0.00 S ATOM 0 H CYS A 18 4.548 -0.357 -1.072 1.00 0.00 H new ATOM 0 HA CYS A 18 6.693 -1.736 0.435 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.493 -0.931 2.451 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.100 0.382 1.462 1.00 0.00 H new ATOM 0 HG CYS A 18 3.747 1.467 0.856 1.00 0.00 H new ATOM 231 N ASP A 19 4.372 -3.203 -0.642 1.00 0.00 N ATOM 232 CA ASP A 19 3.509 -4.378 -0.656 1.00 0.00 C ATOM 233 C ASP A 19 2.296 -4.172 0.246 1.00 0.00 C ATOM 234 O ASP A 19 2.034 -4.972 1.145 1.00 0.00 O ATOM 235 CB ASP A 19 4.289 -5.616 -0.209 1.00 0.00 C ATOM 236 CG ASP A 19 5.332 -5.293 0.843 1.00 0.00 C ATOM 237 OD1 ASP A 19 6.479 -4.974 0.463 1.00 0.00 O ATOM 238 OD2 ASP A 19 5.002 -5.359 2.045 1.00 0.00 O ATOM 0 H ASP A 19 4.649 -2.873 -1.566 1.00 0.00 H new ATOM 0 HA ASP A 19 3.158 -4.529 -1.677 1.00 0.00 H new ATOM 0 HB2 ASP A 19 3.594 -6.356 0.187 1.00 0.00 H new ATOM 0 HB3 ASP A 19 4.776 -6.067 -1.074 1.00 0.00 H new ATOM 243 N LYS A 20 1.559 -3.094 0.001 1.00 0.00 N ATOM 244 CA LYS A 20 0.373 -2.782 0.790 1.00 0.00 C ATOM 245 C LYS A 20 -0.893 -2.930 -0.048 1.00 0.00 C ATOM 246 O LYS A 20 -0.827 -3.204 -1.246 1.00 0.00 O ATOM 247 CB LYS A 20 0.466 -1.359 1.346 1.00 0.00 C ATOM 248 CG LYS A 20 1.071 -1.288 2.738 1.00 0.00 C ATOM 249 CD LYS A 20 0.726 0.020 3.430 1.00 0.00 C ATOM 250 CE LYS A 20 1.359 0.104 4.810 1.00 0.00 C ATOM 251 NZ LYS A 20 0.679 -0.790 5.788 1.00 0.00 N ATOM 0 H LYS A 20 1.762 -2.421 -0.738 1.00 0.00 H new ATOM 0 HA LYS A 20 0.323 -3.488 1.619 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.064 -0.751 0.667 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.532 -0.921 1.370 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.708 -2.124 3.336 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.154 -1.390 2.671 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.068 0.857 2.820 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.357 0.111 3.519 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.413 -0.166 4.743 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.316 1.133 5.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.129 -0.691 6.720 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.325 -0.527 5.859 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.757 -1.777 5.469 1.00 0.00 H new ATOM 265 N SER A 21 -2.044 -2.746 0.590 1.00 0.00 N ATOM 266 CA SER A 21 -3.326 -2.862 -0.096 1.00 0.00 C ATOM 267 C SER A 21 -4.400 -2.048 0.618 1.00 0.00 C ATOM 268 O SER A 21 -4.398 -1.937 1.845 1.00 0.00 O ATOM 269 CB SER A 21 -3.753 -4.329 -0.180 1.00 0.00 C ATOM 270 OG SER A 21 -3.593 -4.979 1.069 1.00 0.00 O ATOM 0 H SER A 21 -2.116 -2.516 1.581 1.00 0.00 H new ATOM 0 HA SER A 21 -3.207 -2.467 -1.105 1.00 0.00 H new ATOM 0 HB2 SER A 21 -4.795 -4.390 -0.495 1.00 0.00 H new ATOM 0 HB3 SER A 21 -3.160 -4.841 -0.938 1.00 0.00 H new ATOM 0 HG SER A 21 -3.874 -5.914 0.989 1.00 0.00 H new ATOM 276 N PHE A 22 -5.317 -1.480 -0.158 1.00 0.00 N ATOM 277 CA PHE A 22 -6.398 -0.675 0.399 1.00 0.00 C ATOM 278 C PHE A 22 -7.748 -1.121 -0.152 1.00 0.00 C ATOM 279 O PHE A 22 -7.827 -2.054 -0.952 1.00 0.00 O ATOM 280 CB PHE A 22 -6.171 0.806 0.088 1.00 0.00 C ATOM 281 CG PHE A 22 -4.868 1.337 0.612 1.00 0.00 C ATOM 282 CD1 PHE A 22 -3.663 0.868 0.114 1.00 0.00 C ATOM 283 CD2 PHE A 22 -4.847 2.305 1.603 1.00 0.00 C ATOM 284 CE1 PHE A 22 -2.462 1.354 0.595 1.00 0.00 C ATOM 285 CE2 PHE A 22 -3.649 2.795 2.089 1.00 0.00 C ATOM 286 CZ PHE A 22 -2.455 2.320 1.583 1.00 0.00 C ATOM 0 H PHE A 22 -5.333 -1.562 -1.175 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.403 -0.816 1.480 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.205 0.951 -0.992 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.989 1.388 0.514 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.662 0.114 -0.659 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -5.778 2.681 2.001 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.530 0.979 0.199 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.647 3.548 2.863 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.518 2.703 1.959 1.00 0.00 H new ATOM 296 N ARG A 23 -8.809 -0.449 0.282 1.00 0.00 N ATOM 297 CA ARG A 23 -10.157 -0.777 -0.165 1.00 0.00 C ATOM 298 C ARG A 23 -10.696 0.299 -1.104 1.00 0.00 C ATOM 299 O ARG A 23 -11.326 -0.006 -2.116 1.00 0.00 O ATOM 300 CB ARG A 23 -11.092 -0.936 1.035 1.00 0.00 C ATOM 301 CG ARG A 23 -10.658 -2.022 2.006 1.00 0.00 C ATOM 302 CD ARG A 23 -9.697 -1.482 3.053 1.00 0.00 C ATOM 303 NE ARG A 23 -9.505 -2.419 4.156 1.00 0.00 N ATOM 304 CZ ARG A 23 -8.996 -2.075 5.333 1.00 0.00 C ATOM 305 NH1 ARG A 23 -8.630 -0.821 5.560 1.00 0.00 N ATOM 306 NH2 ARG A 23 -8.853 -2.985 6.288 1.00 0.00 N ATOM 0 H ARG A 23 -8.761 0.326 0.943 1.00 0.00 H new ATOM 0 HA ARG A 23 -10.112 -1.721 -0.709 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -11.151 0.013 1.567 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -12.096 -1.162 0.675 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -11.535 -2.443 2.498 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -10.181 -2.833 1.456 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -8.735 -1.270 2.587 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -10.078 -0.538 3.442 1.00 0.00 H new ATOM 0 HE ARG A 23 -9.777 -3.392 4.015 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -8.739 -0.118 4.829 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -8.239 -0.560 6.465 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -9.134 -3.951 6.119 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -8.462 -2.719 7.192 1.00 0.00 H new ATOM 320 N GLN A 24 -10.442 1.557 -0.760 1.00 0.00 N ATOM 321 CA GLN A 24 -10.902 2.678 -1.571 1.00 0.00 C ATOM 322 C GLN A 24 -9.776 3.214 -2.449 1.00 0.00 C ATOM 323 O GLN A 24 -8.672 3.475 -1.969 1.00 0.00 O ATOM 324 CB GLN A 24 -11.442 3.795 -0.677 1.00 0.00 C ATOM 325 CG GLN A 24 -12.189 3.287 0.546 1.00 0.00 C ATOM 326 CD GLN A 24 -12.344 4.348 1.618 1.00 0.00 C ATOM 327 OE1 GLN A 24 -11.450 5.168 1.830 1.00 0.00 O ATOM 328 NE2 GLN A 24 -13.483 4.339 2.301 1.00 0.00 N ATOM 0 H GLN A 24 -9.920 1.826 0.074 1.00 0.00 H new ATOM 0 HA GLN A 24 -11.703 2.320 -2.217 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.612 4.422 -0.351 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -12.109 4.428 -1.263 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -13.175 2.934 0.244 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -11.658 2.431 0.962 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -14.197 3.641 2.092 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -13.644 5.030 3.034 1.00 0.00 H new ATOM 337 N ARG A 25 -10.061 3.374 -3.737 1.00 0.00 N ATOM 338 CA ARG A 25 -9.071 3.877 -4.682 1.00 0.00 C ATOM 339 C ARG A 25 -8.444 5.173 -4.174 1.00 0.00 C ATOM 340 O ARG A 25 -7.250 5.409 -4.357 1.00 0.00 O ATOM 341 CB ARG A 25 -9.714 4.111 -6.050 1.00 0.00 C ATOM 342 CG ARG A 25 -8.706 4.323 -7.168 1.00 0.00 C ATOM 343 CD ARG A 25 -9.388 4.740 -8.462 1.00 0.00 C ATOM 344 NE ARG A 25 -9.624 6.180 -8.517 1.00 0.00 N ATOM 345 CZ ARG A 25 -10.540 6.746 -9.295 1.00 0.00 C ATOM 346 NH1 ARG A 25 -11.303 5.996 -10.079 1.00 0.00 N ATOM 347 NH2 ARG A 25 -10.695 8.064 -9.289 1.00 0.00 N ATOM 0 H ARG A 25 -10.969 3.163 -4.150 1.00 0.00 H new ATOM 0 HA ARG A 25 -8.286 3.128 -4.781 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -10.344 3.256 -6.297 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.367 4.982 -5.991 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -7.988 5.087 -6.871 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.144 3.404 -7.332 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -8.771 4.441 -9.309 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -10.337 4.213 -8.557 1.00 0.00 H new ATOM 0 HE ARG A 25 -9.054 6.785 -7.925 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -11.187 4.983 -10.085 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -12.006 6.433 -10.676 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -10.110 8.644 -8.687 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -11.399 8.497 -9.887 1.00 0.00 H new ATOM 361 N SER A 26 -9.258 6.008 -3.537 1.00 0.00 N ATOM 362 CA SER A 26 -8.784 7.281 -3.007 1.00 0.00 C ATOM 363 C SER A 26 -7.831 7.061 -1.836 1.00 0.00 C ATOM 364 O SER A 26 -7.045 7.941 -1.488 1.00 0.00 O ATOM 365 CB SER A 26 -9.967 8.144 -2.562 1.00 0.00 C ATOM 366 OG SER A 26 -9.611 9.515 -2.522 1.00 0.00 O ATOM 0 H SER A 26 -10.249 5.826 -3.375 1.00 0.00 H new ATOM 0 HA SER A 26 -8.244 7.798 -3.800 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.803 8.002 -3.247 1.00 0.00 H new ATOM 0 HB3 SER A 26 -10.305 7.824 -1.576 1.00 0.00 H new ATOM 0 HG SER A 26 -10.384 10.045 -2.236 1.00 0.00 H new ATOM 372 N ALA A 27 -7.909 5.880 -1.232 1.00 0.00 N ATOM 373 CA ALA A 27 -7.053 5.542 -0.102 1.00 0.00 C ATOM 374 C ALA A 27 -5.674 5.091 -0.573 1.00 0.00 C ATOM 375 O ALA A 27 -4.665 5.360 0.081 1.00 0.00 O ATOM 376 CB ALA A 27 -7.702 4.460 0.748 1.00 0.00 C ATOM 0 H ALA A 27 -8.556 5.141 -1.507 1.00 0.00 H new ATOM 0 HA ALA A 27 -6.926 6.438 0.506 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -7.051 4.218 1.588 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.661 4.818 1.123 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -7.860 3.567 0.143 1.00 0.00 H new ATOM 382 N LEU A 28 -5.638 4.404 -1.709 1.00 0.00 N ATOM 383 CA LEU A 28 -4.382 3.914 -2.267 1.00 0.00 C ATOM 384 C LEU A 28 -3.727 4.975 -3.145 1.00 0.00 C ATOM 385 O LEU A 28 -2.540 5.266 -3.004 1.00 0.00 O ATOM 386 CB LEU A 28 -4.625 2.642 -3.080 1.00 0.00 C ATOM 387 CG LEU A 28 -3.597 2.335 -4.170 1.00 0.00 C ATOM 388 CD1 LEU A 28 -2.478 1.465 -3.620 1.00 0.00 C ATOM 389 CD2 LEU A 28 -4.266 1.660 -5.359 1.00 0.00 C ATOM 0 H LEU A 28 -6.464 4.173 -2.262 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.709 3.686 -1.440 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.660 1.797 -2.393 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.608 2.715 -3.546 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.163 3.276 -4.509 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.757 1.257 -4.410 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.980 1.986 -2.802 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.894 0.527 -3.253 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.520 1.449 -6.125 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.728 0.727 -5.035 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.030 2.320 -5.769 1.00 0.00 H new ATOM 401 N ASN A 29 -4.509 5.552 -4.052 1.00 0.00 N ATOM 402 CA ASN A 29 -4.005 6.582 -4.952 1.00 0.00 C ATOM 403 C ASN A 29 -3.276 7.675 -4.175 1.00 0.00 C ATOM 404 O ASN A 29 -2.373 8.326 -4.699 1.00 0.00 O ATOM 405 CB ASN A 29 -5.154 7.193 -5.757 1.00 0.00 C ATOM 406 CG ASN A 29 -5.475 6.394 -7.005 1.00 0.00 C ATOM 407 OD1 ASN A 29 -4.707 5.521 -7.411 1.00 0.00 O ATOM 408 ND2 ASN A 29 -6.613 6.691 -7.621 1.00 0.00 N ATOM 0 H ASN A 29 -5.494 5.323 -4.183 1.00 0.00 H new ATOM 0 HA ASN A 29 -3.298 6.115 -5.638 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -6.043 7.253 -5.129 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -4.894 8.213 -6.039 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -6.882 6.188 -8.467 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -7.219 7.422 -7.249 1.00 0.00 H new ATOM 415 N SER A 30 -3.676 7.869 -2.923 1.00 0.00 N ATOM 416 CA SER A 30 -3.064 8.885 -2.074 1.00 0.00 C ATOM 417 C SER A 30 -1.855 8.319 -1.336 1.00 0.00 C ATOM 418 O SER A 30 -0.849 9.005 -1.151 1.00 0.00 O ATOM 419 CB SER A 30 -4.084 9.422 -1.068 1.00 0.00 C ATOM 420 OG SER A 30 -4.875 10.448 -1.642 1.00 0.00 O ATOM 0 H SER A 30 -4.421 7.336 -2.474 1.00 0.00 H new ATOM 0 HA SER A 30 -2.729 9.703 -2.712 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.727 8.610 -0.728 1.00 0.00 H new ATOM 0 HB3 SER A 30 -3.565 9.807 -0.190 1.00 0.00 H new ATOM 0 HG SER A 30 -5.520 10.773 -0.980 1.00 0.00 H new ATOM 426 N HIS A 31 -1.960 7.062 -0.917 1.00 0.00 N ATOM 427 CA HIS A 31 -0.875 6.402 -0.199 1.00 0.00 C ATOM 428 C HIS A 31 0.377 6.317 -1.066 1.00 0.00 C ATOM 429 O HIS A 31 1.495 6.488 -0.578 1.00 0.00 O ATOM 430 CB HIS A 31 -1.303 5.001 0.238 1.00 0.00 C ATOM 431 CG HIS A 31 -0.153 4.103 0.579 1.00 0.00 C ATOM 432 ND1 HIS A 31 0.455 4.097 1.816 1.00 0.00 N ATOM 433 CD2 HIS A 31 0.497 3.177 -0.163 1.00 0.00 C ATOM 434 CE1 HIS A 31 1.432 3.207 1.820 1.00 0.00 C ATOM 435 NE2 HIS A 31 1.478 2.634 0.631 1.00 0.00 N ATOM 0 H HIS A 31 -2.785 6.480 -1.062 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.643 6.995 0.685 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.958 5.084 1.105 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.887 4.543 -0.560 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.192 4.687 2.605 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.284 2.914 -1.189 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.082 2.986 2.654 1.00 0.00 H new ATOM 443 N ARG A 32 0.183 6.052 -2.354 1.00 0.00 N ATOM 444 CA ARG A 32 1.297 5.943 -3.288 1.00 0.00 C ATOM 445 C ARG A 32 2.097 7.242 -3.334 1.00 0.00 C ATOM 446 O ARG A 32 3.282 7.241 -3.667 1.00 0.00 O ATOM 447 CB ARG A 32 0.785 5.597 -4.687 1.00 0.00 C ATOM 448 CG ARG A 32 0.008 4.292 -4.746 1.00 0.00 C ATOM 449 CD ARG A 32 -0.213 3.839 -6.180 1.00 0.00 C ATOM 450 NE ARG A 32 -1.165 4.694 -6.884 1.00 0.00 N ATOM 451 CZ ARG A 32 -1.194 4.830 -8.205 1.00 0.00 C ATOM 452 NH1 ARG A 32 -0.327 4.170 -8.962 1.00 0.00 N ATOM 453 NH2 ARG A 32 -2.090 5.627 -8.772 1.00 0.00 N ATOM 0 H ARG A 32 -0.735 5.909 -2.774 1.00 0.00 H new ATOM 0 HA ARG A 32 1.953 5.145 -2.941 1.00 0.00 H new ATOM 0 HB2 ARG A 32 0.147 6.406 -5.041 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.632 5.537 -5.370 1.00 0.00 H new ATOM 0 HG2 ARG A 32 0.549 3.520 -4.199 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.955 4.418 -4.251 1.00 0.00 H new ATOM 0 HD2 ARG A 32 0.739 3.842 -6.712 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.577 2.812 -6.183 1.00 0.00 H new ATOM 0 HE ARG A 32 -1.845 5.215 -6.331 1.00 0.00 H new ATOM 0 HH11 ARG A 32 0.364 3.556 -8.530 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -0.351 4.276 -9.976 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -2.758 6.136 -8.193 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -2.111 5.730 -9.787 1.00 0.00 H new ATOM 467 N MET A 33 1.440 8.348 -3.000 1.00 0.00 N ATOM 468 CA MET A 33 2.090 9.653 -3.003 1.00 0.00 C ATOM 469 C MET A 33 3.210 9.705 -1.968 1.00 0.00 C ATOM 470 O MET A 33 4.321 10.145 -2.264 1.00 0.00 O ATOM 471 CB MET A 33 1.068 10.756 -2.722 1.00 0.00 C ATOM 472 CG MET A 33 -0.132 10.724 -3.654 1.00 0.00 C ATOM 473 SD MET A 33 -1.335 12.015 -3.283 1.00 0.00 S ATOM 474 CE MET A 33 -2.437 11.865 -4.686 1.00 0.00 C ATOM 0 H MET A 33 0.458 8.366 -2.724 1.00 0.00 H new ATOM 0 HA MET A 33 2.524 9.813 -3.990 1.00 0.00 H new ATOM 0 HB2 MET A 33 0.721 10.665 -1.693 1.00 0.00 H new ATOM 0 HB3 MET A 33 1.559 11.725 -2.808 1.00 0.00 H new ATOM 0 HG2 MET A 33 0.209 10.836 -4.683 1.00 0.00 H new ATOM 0 HG3 MET A 33 -0.616 9.750 -3.583 1.00 0.00 H new ATOM 0 HE1 MET A 33 -2.862 12.841 -4.921 1.00 0.00 H new ATOM 0 HE2 MET A 33 -1.881 11.494 -5.547 1.00 0.00 H new ATOM 0 HE3 MET A 33 -3.240 11.168 -4.445 1.00 0.00 H new ATOM 484 N ILE A 34 2.909 9.254 -0.755 1.00 0.00 N ATOM 485 CA ILE A 34 3.890 9.249 0.323 1.00 0.00 C ATOM 486 C ILE A 34 5.228 8.693 -0.154 1.00 0.00 C ATOM 487 O ILE A 34 6.287 9.089 0.334 1.00 0.00 O ATOM 488 CB ILE A 34 3.402 8.419 1.525 1.00 0.00 C ATOM 489 CG1 ILE A 34 3.738 6.940 1.322 1.00 0.00 C ATOM 490 CG2 ILE A 34 1.906 8.606 1.725 1.00 0.00 C ATOM 491 CD1 ILE A 34 2.902 6.009 2.171 1.00 0.00 C ATOM 0 H ILE A 34 1.994 8.887 -0.494 1.00 0.00 H new ATOM 0 HA ILE A 34 4.020 10.285 0.636 1.00 0.00 H new ATOM 0 HB ILE A 34 3.915 8.768 2.421 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.598 6.685 0.272 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.792 6.780 1.551 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.576 8.013 2.578 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.692 9.659 1.910 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.376 8.280 0.830 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.194 4.977 1.975 1.00 0.00 H new ATOM 0 HD12 ILE A 34 3.060 6.237 3.225 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.848 6.140 1.925 1.00 0.00 H new ATOM 503 N HIS A 35 5.173 7.775 -1.114 1.00 0.00 N ATOM 504 CA HIS A 35 6.381 7.166 -1.660 1.00 0.00 C ATOM 505 C HIS A 35 7.011 8.065 -2.719 1.00 0.00 C ATOM 506 O HIS A 35 8.026 8.718 -2.471 1.00 0.00 O ATOM 507 CB HIS A 35 6.060 5.797 -2.261 1.00 0.00 C ATOM 508 CG HIS A 35 5.473 4.833 -1.277 1.00 0.00 C ATOM 509 ND1 HIS A 35 6.046 4.565 -0.052 1.00 0.00 N ATOM 510 CD2 HIS A 35 4.355 4.073 -1.342 1.00 0.00 C ATOM 511 CE1 HIS A 35 5.307 3.680 0.593 1.00 0.00 C ATOM 512 NE2 HIS A 35 4.275 3.366 -0.168 1.00 0.00 N ATOM 0 H HIS A 35 4.305 7.437 -1.530 1.00 0.00 H new ATOM 0 HA HIS A 35 7.095 7.039 -0.846 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.363 5.927 -3.089 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.972 5.369 -2.676 1.00 0.00 H new ATOM 0 HD1 HIS A 35 6.906 4.984 0.301 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.656 4.031 -2.164 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.512 3.281 1.576 1.00 0.00 H new