USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 212 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 157:sc= -4.14 USER MOD Set 1.2: A 18 CYS SG : rot -135:sc= -4.41! USER MOD Set 1.3: A 31 HIS : no HE2:sc= -1.51 K(o=-19,f=-21) USER MOD Set 1.4: A 32 GLN : amide:sc= 0.0661 K(o=-19,f=-20) USER MOD Set 1.5: A 35 HIS : no HE2:sc= -9.15! C(o=-19!,f=-20!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS : no HD1:sc= -0.747 X(o=-0.75,f=-0.49) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 5.308 1.045 -3.713 1.00 0.00 N ATOM 103 CA LYS A 11 5.917 0.209 -2.685 1.00 0.00 C ATOM 104 C LYS A 11 5.090 -1.051 -2.448 1.00 0.00 C ATOM 105 O LYS A 11 3.862 -1.042 -2.535 1.00 0.00 O ATOM 106 CB LYS A 11 6.057 0.993 -1.378 1.00 0.00 C ATOM 107 CG LYS A 11 6.639 2.383 -1.562 1.00 0.00 C ATOM 108 CD LYS A 11 8.073 2.325 -2.063 1.00 0.00 C ATOM 109 CE LYS A 11 8.134 2.380 -3.582 1.00 0.00 C ATOM 110 NZ LYS A 11 9.531 2.534 -4.075 1.00 0.00 N ATOM 0 HA LYS A 11 6.907 -0.087 -3.032 1.00 0.00 H new ATOM 0 HB2 LYS A 11 5.077 1.078 -0.908 1.00 0.00 H new ATOM 0 HB3 LYS A 11 6.691 0.430 -0.693 1.00 0.00 H new ATOM 0 HG2 LYS A 11 6.028 2.944 -2.269 1.00 0.00 H new ATOM 0 HG3 LYS A 11 6.605 2.921 -0.615 1.00 0.00 H new ATOM 0 HD2 LYS A 11 8.640 3.157 -1.644 1.00 0.00 H new ATOM 0 HD3 LYS A 11 8.546 1.408 -1.712 1.00 0.00 H new ATOM 0 HE2 LYS A 11 7.701 1.470 -3.996 1.00 0.00 H new ATOM 0 HE3 LYS A 11 7.528 3.213 -3.940 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 9.531 2.567 -5.114 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 9.936 3.416 -3.700 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 10.103 1.727 -3.755 1.00 0.00 H new ATOM 124 N PRO A 12 5.777 -2.161 -2.140 1.00 0.00 N ATOM 125 CA PRO A 12 5.126 -3.449 -1.883 1.00 0.00 C ATOM 126 C PRO A 12 4.345 -3.452 -0.573 1.00 0.00 C ATOM 127 O PRO A 12 3.575 -4.373 -0.300 1.00 0.00 O ATOM 128 CB PRO A 12 6.299 -4.430 -1.807 1.00 0.00 C ATOM 129 CG PRO A 12 7.465 -3.597 -1.401 1.00 0.00 C ATOM 130 CD PRO A 12 7.242 -2.244 -2.019 1.00 0.00 C ATOM 0 HA PRO A 12 4.394 -3.696 -2.652 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.107 -5.221 -1.083 1.00 0.00 H new ATOM 0 HB3 PRO A 12 6.474 -4.913 -2.768 1.00 0.00 H new ATOM 0 HG2 PRO A 12 7.533 -3.524 -0.316 1.00 0.00 H new ATOM 0 HG3 PRO A 12 8.399 -4.037 -1.750 1.00 0.00 H new ATOM 0 HD2 PRO A 12 7.639 -1.446 -1.392 1.00 0.00 H new ATOM 0 HD3 PRO A 12 7.731 -2.160 -2.990 1.00 0.00 H new ATOM 138 N TYR A 13 4.546 -2.415 0.233 1.00 0.00 N ATOM 139 CA TYR A 13 3.861 -2.300 1.515 1.00 0.00 C ATOM 140 C TYR A 13 3.203 -0.931 1.659 1.00 0.00 C ATOM 141 O TYR A 13 3.866 0.062 1.958 1.00 0.00 O ATOM 142 CB TYR A 13 4.844 -2.529 2.664 1.00 0.00 C ATOM 143 CG TYR A 13 5.684 -3.776 2.503 1.00 0.00 C ATOM 144 CD1 TYR A 13 5.198 -5.019 2.887 1.00 0.00 C ATOM 145 CD2 TYR A 13 6.964 -3.710 1.965 1.00 0.00 C ATOM 146 CE1 TYR A 13 5.963 -6.161 2.742 1.00 0.00 C ATOM 147 CE2 TYR A 13 7.735 -4.846 1.815 1.00 0.00 C ATOM 148 CZ TYR A 13 7.230 -6.069 2.205 1.00 0.00 C ATOM 149 OH TYR A 13 7.995 -7.204 2.058 1.00 0.00 O ATOM 0 H TYR A 13 5.177 -1.642 0.021 1.00 0.00 H new ATOM 0 HA TYR A 13 3.084 -3.063 1.553 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.503 -1.665 2.745 1.00 0.00 H new ATOM 0 HB3 TYR A 13 4.288 -2.594 3.599 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.205 -5.095 3.306 1.00 0.00 H new ATOM 0 HD2 TYR A 13 7.362 -2.754 1.659 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.571 -7.120 3.047 1.00 0.00 H new ATOM 0 HE2 TYR A 13 8.728 -4.777 1.395 1.00 0.00 H new ATOM 0 HH TYR A 13 8.860 -6.966 1.664 1.00 0.00 H new ATOM 159 N LYS A 14 1.892 -0.886 1.445 1.00 0.00 N ATOM 160 CA LYS A 14 1.141 0.358 1.552 1.00 0.00 C ATOM 161 C LYS A 14 0.018 0.229 2.576 1.00 0.00 C ATOM 162 O LYS A 14 -0.770 -0.716 2.533 1.00 0.00 O ATOM 163 CB LYS A 14 0.561 0.747 0.190 1.00 0.00 C ATOM 164 CG LYS A 14 -0.432 1.894 0.257 1.00 0.00 C ATOM 165 CD LYS A 14 -0.444 2.698 -1.033 1.00 0.00 C ATOM 166 CE LYS A 14 -1.294 2.026 -2.100 1.00 0.00 C ATOM 167 NZ LYS A 14 -1.005 2.563 -3.459 1.00 0.00 N ATOM 0 H LYS A 14 1.328 -1.698 1.196 1.00 0.00 H new ATOM 0 HA LYS A 14 1.825 1.138 1.885 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.377 1.023 -0.478 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.070 -0.122 -0.248 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.430 1.501 0.451 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.179 2.548 1.092 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.829 3.698 -0.836 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.576 2.816 -1.399 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.110 0.952 -2.087 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.349 2.172 -1.869 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -1.604 2.080 -4.158 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.204 3.584 -3.479 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.004 2.401 -3.691 1.00 0.00 H new ATOM 181 N CYS A 15 -0.051 1.186 3.496 1.00 0.00 N ATOM 182 CA CYS A 15 -1.078 1.180 4.530 1.00 0.00 C ATOM 183 C CYS A 15 -2.457 0.931 3.926 1.00 0.00 C ATOM 184 O CYS A 15 -2.704 1.252 2.764 1.00 0.00 O ATOM 185 CB CYS A 15 -1.074 2.509 5.290 1.00 0.00 C ATOM 186 SG CYS A 15 -1.487 2.356 7.057 1.00 0.00 S ATOM 0 H CYS A 15 0.593 1.976 3.546 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.854 0.371 5.225 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.089 2.966 5.196 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.786 3.187 4.819 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.002 3.373 7.706 1.00 0.00 H new ATOM 191 N ASP A 16 -3.351 0.359 4.724 1.00 0.00 N ATOM 192 CA ASP A 16 -4.706 0.068 4.270 1.00 0.00 C ATOM 193 C ASP A 16 -5.719 0.972 4.966 1.00 0.00 C ATOM 194 O ASP A 16 -6.915 0.682 4.986 1.00 0.00 O ATOM 195 CB ASP A 16 -5.050 -1.400 4.531 1.00 0.00 C ATOM 196 CG ASP A 16 -6.123 -1.918 3.594 1.00 0.00 C ATOM 197 OD1 ASP A 16 -5.828 -2.088 2.392 1.00 0.00 O ATOM 198 OD2 ASP A 16 -7.257 -2.154 4.061 1.00 0.00 O ATOM 0 H ASP A 16 -3.162 0.087 5.689 1.00 0.00 H new ATOM 0 HA ASP A 16 -4.752 0.259 3.198 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -4.151 -2.006 4.420 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -5.386 -1.514 5.562 1.00 0.00 H new ATOM 203 N VAL A 17 -5.231 2.069 5.537 1.00 0.00 N ATOM 204 CA VAL A 17 -6.093 3.016 6.234 1.00 0.00 C ATOM 205 C VAL A 17 -5.858 4.439 5.740 1.00 0.00 C ATOM 206 O VAL A 17 -6.799 5.217 5.582 1.00 0.00 O ATOM 207 CB VAL A 17 -5.864 2.968 7.756 1.00 0.00 C ATOM 208 CG1 VAL A 17 -4.396 2.716 8.068 1.00 0.00 C ATOM 209 CG2 VAL A 17 -6.342 4.257 8.407 1.00 0.00 C ATOM 0 H VAL A 17 -4.243 2.324 5.530 1.00 0.00 H new ATOM 0 HA VAL A 17 -7.121 2.725 6.020 1.00 0.00 H new ATOM 0 HB VAL A 17 -6.445 2.143 8.167 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -4.254 2.685 9.148 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -4.090 1.764 7.635 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -3.791 3.518 7.645 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -6.173 4.206 9.483 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -5.790 5.100 7.992 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -7.406 4.390 8.213 1.00 0.00 H new ATOM 219 N CYS A 18 -4.595 4.774 5.497 1.00 0.00 N ATOM 220 CA CYS A 18 -4.234 6.104 5.021 1.00 0.00 C ATOM 221 C CYS A 18 -3.619 6.034 3.626 1.00 0.00 C ATOM 222 O CYS A 18 -3.486 7.050 2.943 1.00 0.00 O ATOM 223 CB CYS A 18 -3.253 6.767 5.990 1.00 0.00 C ATOM 224 SG CYS A 18 -1.559 6.104 5.902 1.00 0.00 S ATOM 0 H CYS A 18 -3.804 4.142 5.622 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.143 6.703 4.969 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.224 7.837 5.785 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.626 6.647 7.007 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.109 5.901 7.105 1.00 0.00 H new ATOM 229 N HIS A 19 -3.247 4.828 3.210 1.00 0.00 N ATOM 230 CA HIS A 19 -2.647 4.624 1.896 1.00 0.00 C ATOM 231 C HIS A 19 -1.207 5.127 1.873 1.00 0.00 C ATOM 232 O HIS A 19 -0.797 5.828 0.947 1.00 0.00 O ATOM 233 CB HIS A 19 -3.466 5.340 0.821 1.00 0.00 C ATOM 234 CG HIS A 19 -4.945 5.165 0.980 1.00 0.00 C ATOM 235 ND1 HIS A 19 -5.867 6.064 0.487 1.00 0.00 N ATOM 236 CD2 HIS A 19 -5.661 4.185 1.581 1.00 0.00 C ATOM 237 CE1 HIS A 19 -7.086 5.646 0.778 1.00 0.00 C ATOM 238 NE2 HIS A 19 -6.989 4.508 1.442 1.00 0.00 N ATOM 0 H HIS A 19 -3.350 3.977 3.763 1.00 0.00 H new ATOM 0 HA HIS A 19 -2.644 3.554 1.688 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -3.230 6.404 0.844 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -3.168 4.968 -0.159 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -5.262 3.312 2.077 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -8.005 6.149 0.517 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -7.773 3.958 1.794 1.00 0.00 H new ATOM 246 N LYS A 20 -0.442 4.765 2.897 1.00 0.00 N ATOM 247 CA LYS A 20 0.952 5.178 2.996 1.00 0.00 C ATOM 248 C LYS A 20 1.882 4.076 2.498 1.00 0.00 C ATOM 249 O LYS A 20 2.045 3.046 3.152 1.00 0.00 O ATOM 250 CB LYS A 20 1.299 5.538 4.442 1.00 0.00 C ATOM 251 CG LYS A 20 1.070 7.002 4.777 1.00 0.00 C ATOM 252 CD LYS A 20 2.233 7.867 4.320 1.00 0.00 C ATOM 253 CE LYS A 20 3.439 7.706 5.233 1.00 0.00 C ATOM 254 NZ LYS A 20 4.512 8.687 4.912 1.00 0.00 N ATOM 0 H LYS A 20 -0.765 4.185 3.671 1.00 0.00 H new ATOM 0 HA LYS A 20 1.089 6.058 2.367 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.701 4.922 5.114 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.344 5.291 4.628 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.151 7.346 4.302 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.933 7.113 5.853 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.509 7.599 3.300 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.925 8.913 4.302 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.129 7.833 6.270 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.833 6.694 5.140 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.316 8.545 5.556 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.826 8.549 3.930 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.144 9.653 5.025 1.00 0.00 H new ATOM 268 N SER A 21 2.492 4.301 1.338 1.00 0.00 N ATOM 269 CA SER A 21 3.404 3.326 0.752 1.00 0.00 C ATOM 270 C SER A 21 4.657 3.171 1.609 1.00 0.00 C ATOM 271 O SER A 21 5.053 4.093 2.322 1.00 0.00 O ATOM 272 CB SER A 21 3.791 3.747 -0.667 1.00 0.00 C ATOM 273 OG SER A 21 4.577 4.926 -0.652 1.00 0.00 O ATOM 0 H SER A 21 2.371 5.150 0.786 1.00 0.00 H new ATOM 0 HA SER A 21 2.892 2.365 0.711 1.00 0.00 H new ATOM 0 HB2 SER A 21 4.346 2.942 -1.150 1.00 0.00 H new ATOM 0 HB3 SER A 21 2.891 3.914 -1.259 1.00 0.00 H new ATOM 0 HG SER A 21 4.813 5.174 -1.570 1.00 0.00 H new ATOM 279 N PHE A 22 5.276 1.998 1.533 1.00 0.00 N ATOM 280 CA PHE A 22 6.484 1.720 2.301 1.00 0.00 C ATOM 281 C PHE A 22 7.346 0.675 1.600 1.00 0.00 C ATOM 282 O PHE A 22 6.958 -0.488 1.481 1.00 0.00 O ATOM 283 CB PHE A 22 6.119 1.237 3.707 1.00 0.00 C ATOM 284 CG PHE A 22 5.397 2.267 4.526 1.00 0.00 C ATOM 285 CD1 PHE A 22 6.102 3.224 5.238 1.00 0.00 C ATOM 286 CD2 PHE A 22 4.013 2.279 4.585 1.00 0.00 C ATOM 287 CE1 PHE A 22 5.440 4.174 5.993 1.00 0.00 C ATOM 288 CE2 PHE A 22 3.345 3.227 5.338 1.00 0.00 C ATOM 289 CZ PHE A 22 4.060 4.175 6.044 1.00 0.00 C ATOM 0 H PHE A 22 4.961 1.224 0.947 1.00 0.00 H new ATOM 0 HA PHE A 22 7.057 2.644 2.378 1.00 0.00 H new ATOM 0 HB2 PHE A 22 5.496 0.347 3.626 1.00 0.00 H new ATOM 0 HB3 PHE A 22 7.029 0.942 4.229 1.00 0.00 H new ATOM 0 HD1 PHE A 22 7.181 3.228 5.203 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.449 1.539 4.036 1.00 0.00 H new ATOM 0 HE1 PHE A 22 6.002 4.915 6.543 1.00 0.00 H new ATOM 0 HE2 PHE A 22 2.266 3.226 5.374 1.00 0.00 H new ATOM 0 HZ PHE A 22 3.541 4.915 6.635 1.00 0.00 H new ATOM 299 N ARG A 23 8.518 1.097 1.137 1.00 0.00 N ATOM 300 CA ARG A 23 9.435 0.199 0.446 1.00 0.00 C ATOM 301 C ARG A 23 9.698 -1.054 1.275 1.00 0.00 C ATOM 302 O ARG A 23 10.017 -2.113 0.735 1.00 0.00 O ATOM 303 CB ARG A 23 10.756 0.914 0.149 1.00 0.00 C ATOM 304 CG ARG A 23 11.852 -0.015 -0.348 1.00 0.00 C ATOM 305 CD ARG A 23 11.573 -0.499 -1.762 1.00 0.00 C ATOM 306 NE ARG A 23 12.658 -1.328 -2.280 1.00 0.00 N ATOM 307 CZ ARG A 23 12.528 -2.140 -3.323 1.00 0.00 C ATOM 308 NH1 ARG A 23 11.367 -2.232 -3.956 1.00 0.00 N ATOM 309 NH2 ARG A 23 13.562 -2.863 -3.735 1.00 0.00 N ATOM 0 H ARG A 23 8.855 2.055 1.228 1.00 0.00 H new ATOM 0 HA ARG A 23 8.971 -0.100 -0.494 1.00 0.00 H new ATOM 0 HB2 ARG A 23 10.581 1.688 -0.598 1.00 0.00 H new ATOM 0 HB3 ARG A 23 11.099 1.416 1.054 1.00 0.00 H new ATOM 0 HG2 ARG A 23 12.810 0.504 -0.322 1.00 0.00 H new ATOM 0 HG3 ARG A 23 11.936 -0.871 0.321 1.00 0.00 H new ATOM 0 HD2 ARG A 23 10.644 -1.069 -1.774 1.00 0.00 H new ATOM 0 HD3 ARG A 23 11.428 0.360 -2.417 1.00 0.00 H new ATOM 0 HE ARG A 23 13.565 -1.281 -1.816 1.00 0.00 H new ATOM 0 HH11 ARG A 23 10.570 -1.678 -3.642 1.00 0.00 H new ATOM 0 HH12 ARG A 23 11.271 -2.857 -4.757 1.00 0.00 H new ATOM 0 HH21 ARG A 23 14.457 -2.795 -3.251 1.00 0.00 H new ATOM 0 HH22 ARG A 23 13.462 -3.486 -4.536 1.00 0.00 H new ATOM 323 N TYR A 24 9.562 -0.926 2.590 1.00 0.00 N ATOM 324 CA TYR A 24 9.787 -2.047 3.495 1.00 0.00 C ATOM 325 C TYR A 24 8.539 -2.338 4.323 1.00 0.00 C ATOM 326 O TYR A 24 7.834 -1.424 4.748 1.00 0.00 O ATOM 327 CB TYR A 24 10.969 -1.753 4.420 1.00 0.00 C ATOM 328 CG TYR A 24 12.306 -1.761 3.715 1.00 0.00 C ATOM 329 CD1 TYR A 24 12.527 -0.971 2.593 1.00 0.00 C ATOM 330 CD2 TYR A 24 13.350 -2.556 4.171 1.00 0.00 C ATOM 331 CE1 TYR A 24 13.747 -0.975 1.945 1.00 0.00 C ATOM 332 CE2 TYR A 24 14.574 -2.566 3.531 1.00 0.00 C ATOM 333 CZ TYR A 24 14.767 -1.774 2.418 1.00 0.00 C ATOM 334 OH TYR A 24 15.985 -1.780 1.776 1.00 0.00 O ATOM 0 H TYR A 24 9.297 -0.057 3.053 1.00 0.00 H new ATOM 0 HA TYR A 24 10.015 -2.927 2.893 1.00 0.00 H new ATOM 0 HB2 TYR A 24 10.820 -0.780 4.888 1.00 0.00 H new ATOM 0 HB3 TYR A 24 10.986 -2.492 5.221 1.00 0.00 H new ATOM 0 HD1 TYR A 24 11.731 -0.343 2.221 1.00 0.00 H new ATOM 0 HD2 TYR A 24 13.202 -3.178 5.042 1.00 0.00 H new ATOM 0 HE1 TYR A 24 13.901 -0.356 1.073 1.00 0.00 H new ATOM 0 HE2 TYR A 24 15.375 -3.190 3.900 1.00 0.00 H new ATOM 0 HH TYR A 24 16.594 -2.395 2.236 1.00 0.00 H new ATOM 344 N GLY A 25 8.272 -3.621 4.548 1.00 0.00 N ATOM 345 CA GLY A 25 7.110 -4.012 5.324 1.00 0.00 C ATOM 346 C GLY A 25 7.175 -3.517 6.755 1.00 0.00 C ATOM 347 O GLY A 25 6.176 -3.054 7.305 1.00 0.00 O ATOM 0 H GLY A 25 8.840 -4.396 4.207 1.00 0.00 H new ATOM 0 HA2 GLY A 25 6.211 -3.621 4.848 1.00 0.00 H new ATOM 0 HA3 GLY A 25 7.025 -5.099 5.322 1.00 0.00 H new ATOM 351 N SER A 26 8.354 -3.617 7.361 1.00 0.00 N ATOM 352 CA SER A 26 8.545 -3.181 8.739 1.00 0.00 C ATOM 353 C SER A 26 8.146 -1.718 8.906 1.00 0.00 C ATOM 354 O SER A 26 7.480 -1.351 9.875 1.00 0.00 O ATOM 355 CB SER A 26 10.003 -3.375 9.161 1.00 0.00 C ATOM 356 OG SER A 26 10.197 -2.996 10.513 1.00 0.00 O ATOM 0 H SER A 26 9.191 -3.996 6.919 1.00 0.00 H new ATOM 0 HA SER A 26 7.905 -3.790 9.378 1.00 0.00 H new ATOM 0 HB2 SER A 26 10.288 -4.419 9.028 1.00 0.00 H new ATOM 0 HB3 SER A 26 10.653 -2.783 8.517 1.00 0.00 H new ATOM 0 HG SER A 26 11.136 -3.131 10.759 1.00 0.00 H new ATOM 362 N SER A 27 8.557 -0.886 7.954 1.00 0.00 N ATOM 363 CA SER A 27 8.247 0.538 7.996 1.00 0.00 C ATOM 364 C SER A 27 6.740 0.763 8.090 1.00 0.00 C ATOM 365 O SER A 27 6.268 1.548 8.914 1.00 0.00 O ATOM 366 CB SER A 27 8.802 1.240 6.756 1.00 0.00 C ATOM 367 OG SER A 27 10.193 1.004 6.616 1.00 0.00 O ATOM 0 H SER A 27 9.106 -1.174 7.144 1.00 0.00 H new ATOM 0 HA SER A 27 8.717 0.961 8.884 1.00 0.00 H new ATOM 0 HB2 SER A 27 8.279 0.885 5.868 1.00 0.00 H new ATOM 0 HB3 SER A 27 8.617 2.312 6.828 1.00 0.00 H new ATOM 0 HG SER A 27 10.524 1.462 5.815 1.00 0.00 H new ATOM 373 N LEU A 28 5.991 0.069 7.240 1.00 0.00 N ATOM 374 CA LEU A 28 4.538 0.192 7.226 1.00 0.00 C ATOM 375 C LEU A 28 3.959 -0.019 8.621 1.00 0.00 C ATOM 376 O LEU A 28 3.348 0.882 9.195 1.00 0.00 O ATOM 377 CB LEU A 28 3.931 -0.819 6.251 1.00 0.00 C ATOM 378 CG LEU A 28 2.418 -1.020 6.349 1.00 0.00 C ATOM 379 CD1 LEU A 28 1.686 0.277 6.042 1.00 0.00 C ATOM 380 CD2 LEU A 28 1.965 -2.125 5.406 1.00 0.00 C ATOM 0 H LEU A 28 6.366 -0.584 6.552 1.00 0.00 H new ATOM 0 HA LEU A 28 4.287 1.201 6.898 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.171 -0.503 5.236 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.416 -1.782 6.408 1.00 0.00 H new ATOM 0 HG LEU A 28 2.176 -1.317 7.369 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.611 0.114 6.117 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.988 1.043 6.756 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.934 0.605 5.032 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.886 -2.254 5.489 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.221 -1.856 4.381 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.464 -3.057 5.672 1.00 0.00 H new ATOM 392 N THR A 29 4.158 -1.217 9.163 1.00 0.00 N ATOM 393 CA THR A 29 3.658 -1.547 10.492 1.00 0.00 C ATOM 394 C THR A 29 4.048 -0.480 11.507 1.00 0.00 C ATOM 395 O THR A 29 3.192 0.097 12.178 1.00 0.00 O ATOM 396 CB THR A 29 4.188 -2.912 10.969 1.00 0.00 C ATOM 397 OG1 THR A 29 3.753 -3.945 10.078 1.00 0.00 O ATOM 398 CG2 THR A 29 3.708 -3.216 12.380 1.00 0.00 C ATOM 0 H THR A 29 4.662 -1.975 8.702 1.00 0.00 H new ATOM 0 HA THR A 29 2.572 -1.594 10.418 1.00 0.00 H new ATOM 0 HB THR A 29 5.277 -2.872 10.974 1.00 0.00 H new ATOM 0 HG1 THR A 29 4.096 -4.809 10.387 1.00 0.00 H new ATOM 0 HG21 THR A 29 4.095 -4.185 12.695 1.00 0.00 H new ATOM 0 HG22 THR A 29 4.066 -2.444 13.061 1.00 0.00 H new ATOM 0 HG23 THR A 29 2.618 -3.238 12.397 1.00 0.00 H new ATOM 406 N VAL A 30 5.348 -0.219 11.616 1.00 0.00 N ATOM 407 CA VAL A 30 5.852 0.781 12.549 1.00 0.00 C ATOM 408 C VAL A 30 5.101 2.099 12.400 1.00 0.00 C ATOM 409 O VAL A 30 5.047 2.904 13.330 1.00 0.00 O ATOM 410 CB VAL A 30 7.357 1.033 12.342 1.00 0.00 C ATOM 411 CG1 VAL A 30 7.851 2.121 13.283 1.00 0.00 C ATOM 412 CG2 VAL A 30 8.145 -0.253 12.540 1.00 0.00 C ATOM 0 H VAL A 30 6.071 -0.687 11.069 1.00 0.00 H new ATOM 0 HA VAL A 30 5.692 0.387 13.553 1.00 0.00 H new ATOM 0 HB VAL A 30 7.513 1.373 11.318 1.00 0.00 H new ATOM 0 HG11 VAL A 30 8.917 2.285 13.122 1.00 0.00 H new ATOM 0 HG12 VAL A 30 7.308 3.046 13.087 1.00 0.00 H new ATOM 0 HG13 VAL A 30 7.683 1.813 14.315 1.00 0.00 H new ATOM 0 HG21 VAL A 30 9.206 -0.056 12.390 1.00 0.00 H new ATOM 0 HG22 VAL A 30 7.985 -0.626 13.552 1.00 0.00 H new ATOM 0 HG23 VAL A 30 7.809 -1.000 11.821 1.00 0.00 H new ATOM 422 N HIS A 31 4.522 2.315 11.222 1.00 0.00 N ATOM 423 CA HIS A 31 3.773 3.536 10.951 1.00 0.00 C ATOM 424 C HIS A 31 2.317 3.388 11.384 1.00 0.00 C ATOM 425 O HIS A 31 1.744 4.297 11.983 1.00 0.00 O ATOM 426 CB HIS A 31 3.842 3.882 9.463 1.00 0.00 C ATOM 427 CG HIS A 31 2.622 4.588 8.955 1.00 0.00 C ATOM 428 ND1 HIS A 31 2.564 5.954 8.776 1.00 0.00 N ATOM 429 CD2 HIS A 31 1.411 4.110 8.586 1.00 0.00 C ATOM 430 CE1 HIS A 31 1.369 6.286 8.321 1.00 0.00 C ATOM 431 NE2 HIS A 31 0.651 5.184 8.196 1.00 0.00 N ATOM 0 H HIS A 31 4.558 1.660 10.441 1.00 0.00 H new ATOM 0 HA HIS A 31 4.224 4.345 11.526 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.715 4.509 9.284 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.986 2.965 8.891 1.00 0.00 H new ATOM 0 HD1 HIS A 31 3.325 6.606 8.965 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.100 3.076 8.596 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.036 7.287 8.091 1.00 0.00 H new ATOM 439 N GLN A 32 1.727 2.238 11.076 1.00 0.00 N ATOM 440 CA GLN A 32 0.339 1.972 11.433 1.00 0.00 C ATOM 441 C GLN A 32 0.116 2.158 12.930 1.00 0.00 C ATOM 442 O GLN A 32 -1.022 2.214 13.396 1.00 0.00 O ATOM 443 CB GLN A 32 -0.054 0.553 11.019 1.00 0.00 C ATOM 444 CG GLN A 32 0.228 0.245 9.557 1.00 0.00 C ATOM 445 CD GLN A 32 -0.453 -1.024 9.086 1.00 0.00 C ATOM 446 OE1 GLN A 32 0.057 -2.127 9.285 1.00 0.00 O ATOM 447 NE2 GLN A 32 -1.614 -0.875 8.457 1.00 0.00 N ATOM 0 H GLN A 32 2.189 1.476 10.580 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.289 2.685 10.900 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.485 -0.161 11.642 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.117 0.408 11.214 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.106 1.081 8.943 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.304 0.151 9.410 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.000 0.058 8.314 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.119 -1.694 8.118 1.00 0.00 H new ATOM 456 N ARG A 33 1.210 2.253 13.678 1.00 0.00 N ATOM 457 CA ARG A 33 1.134 2.431 15.123 1.00 0.00 C ATOM 458 C ARG A 33 0.153 3.543 15.483 1.00 0.00 C ATOM 459 O ARG A 33 -0.560 3.456 16.484 1.00 0.00 O ATOM 460 CB ARG A 33 2.517 2.753 15.693 1.00 0.00 C ATOM 461 CG ARG A 33 3.477 1.575 15.661 1.00 0.00 C ATOM 462 CD ARG A 33 4.593 1.739 16.682 1.00 0.00 C ATOM 463 NE ARG A 33 4.154 1.396 18.032 1.00 0.00 N ATOM 464 CZ ARG A 33 4.727 1.868 19.133 1.00 0.00 C ATOM 465 NH1 ARG A 33 5.758 2.698 19.045 1.00 0.00 N ATOM 466 NH2 ARG A 33 4.271 1.509 20.326 1.00 0.00 N ATOM 0 H ARG A 33 2.159 2.210 13.308 1.00 0.00 H new ATOM 0 HA ARG A 33 0.777 1.498 15.560 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.950 3.579 15.129 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.406 3.093 16.723 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.931 0.653 15.862 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.906 1.480 14.663 1.00 0.00 H new ATOM 0 HD2 ARG A 33 5.436 1.106 16.403 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.949 2.769 16.667 1.00 0.00 H new ATOM 0 HE ARG A 33 3.364 0.759 18.135 1.00 0.00 H new ATOM 0 HH11 ARG A 33 6.113 2.975 18.130 1.00 0.00 H new ATOM 0 HH12 ARG A 33 6.196 3.059 19.893 1.00 0.00 H new ATOM 0 HH21 ARG A 33 3.479 0.870 20.398 1.00 0.00 H new ATOM 0 HH22 ARG A 33 4.712 1.872 21.171 1.00 0.00 H new ATOM 480 N ILE A 34 0.122 4.587 14.662 1.00 0.00 N ATOM 481 CA ILE A 34 -0.772 5.715 14.893 1.00 0.00 C ATOM 482 C ILE A 34 -2.218 5.342 14.587 1.00 0.00 C ATOM 483 O ILE A 34 -3.152 5.945 15.118 1.00 0.00 O ATOM 484 CB ILE A 34 -0.375 6.932 14.037 1.00 0.00 C ATOM 485 CG1 ILE A 34 -1.017 6.840 12.652 1.00 0.00 C ATOM 486 CG2 ILE A 34 1.139 7.027 13.920 1.00 0.00 C ATOM 487 CD1 ILE A 34 -0.423 5.755 11.781 1.00 0.00 C ATOM 0 H ILE A 34 0.706 4.675 13.830 1.00 0.00 H new ATOM 0 HA ILE A 34 -0.683 5.978 15.947 1.00 0.00 H new ATOM 0 HB ILE A 34 -0.739 7.835 14.526 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -2.085 6.658 12.767 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -0.910 7.800 12.146 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.403 7.892 13.312 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.575 7.135 14.913 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.525 6.122 13.451 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -0.927 5.748 10.814 1.00 0.00 H new ATOM 0 HD12 ILE A 34 0.640 5.947 11.635 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.554 4.787 12.265 1.00 0.00 H new ATOM 499 N HIS A 35 -2.397 4.343 13.729 1.00 0.00 N ATOM 500 CA HIS A 35 -3.731 3.887 13.354 1.00 0.00 C ATOM 501 C HIS A 35 -4.315 2.973 14.427 1.00 0.00 C ATOM 502 O HIS A 35 -5.528 2.771 14.493 1.00 0.00 O ATOM 503 CB HIS A 35 -3.684 3.153 12.014 1.00 0.00 C ATOM 504 CG HIS A 35 -3.338 4.039 10.857 1.00 0.00 C ATOM 505 ND1 HIS A 35 -3.920 5.272 10.654 1.00 0.00 N ATOM 506 CD2 HIS A 35 -2.462 3.866 9.839 1.00 0.00 C ATOM 507 CE1 HIS A 35 -3.419 5.818 9.560 1.00 0.00 C ATOM 508 NE2 HIS A 35 -2.532 4.985 9.047 1.00 0.00 N ATOM 0 H HIS A 35 -1.636 3.834 13.280 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.373 4.762 13.258 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.952 2.348 12.076 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -4.653 2.689 11.829 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -4.627 5.697 11.254 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.827 3.007 9.680 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -3.689 6.782 9.154 1.00 0.00 H new ATOM 516 N THR A 36 -3.444 2.423 15.267 1.00 0.00 N ATOM 517 CA THR A 36 -3.872 1.530 16.336 1.00 0.00 C ATOM 518 C THR A 36 -3.704 2.186 17.702 1.00 0.00 C ATOM 519 O THR A 36 -2.647 2.734 18.012 1.00 0.00 O ATOM 520 CB THR A 36 -3.083 0.207 16.314 1.00 0.00 C ATOM 521 OG1 THR A 36 -3.405 -0.575 17.469 1.00 0.00 O ATOM 522 CG2 THR A 36 -1.585 0.472 16.275 1.00 0.00 C ATOM 0 H THR A 36 -2.437 2.581 15.227 1.00 0.00 H new ATOM 0 HA THR A 36 -4.927 1.318 16.165 1.00 0.00 H new ATOM 0 HB THR A 36 -3.362 -0.343 15.415 1.00 0.00 H new ATOM 0 HG1 THR A 36 -2.901 -1.415 17.446 1.00 0.00 H new ATOM 0 HG21 THR A 36 -1.048 -0.476 16.260 1.00 0.00 H new ATOM 0 HG22 THR A 36 -1.340 1.042 15.379 1.00 0.00 H new ATOM 0 HG23 THR A 36 -1.293 1.040 17.158 1.00 0.00 H new