USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=12 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 156:sc= -4.14! USER MOD Set 1.2: A 18 CYS SG : rot -134:sc= -4.46! USER MOD Set 1.3: A 31 HIS : no HE2:sc= -1.81 K(o=-19,f=-21) USER MOD Set 1.4: A 32 GLN : amide:sc= 0.231 K(o=-19,f=-20) USER MOD Set 1.5: A 35 HIS : no HE2:sc= -8.88! C(o=-19!,f=-20!) USER MOD Single : A 11 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0131) 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= -0.782 X(o=-0.78,f=-0.53) 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 5.209 0.931 -3.754 1.00 0.00 N ATOM 103 CA LYS A 11 5.842 0.139 -2.706 1.00 0.00 C ATOM 104 C LYS A 11 5.051 -1.137 -2.435 1.00 0.00 C ATOM 105 O LYS A 11 3.822 -1.162 -2.511 1.00 0.00 O ATOM 106 CB LYS A 11 5.963 0.959 -1.420 1.00 0.00 C ATOM 107 CG LYS A 11 6.625 2.311 -1.621 1.00 0.00 C ATOM 108 CD LYS A 11 8.060 2.164 -2.101 1.00 0.00 C ATOM 109 CE LYS A 11 8.569 3.448 -2.737 1.00 0.00 C ATOM 110 NZ LYS A 11 8.037 3.634 -4.115 1.00 0.00 N ATOM 0 HA LYS A 11 6.839 -0.138 -3.048 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.968 1.110 -1.000 1.00 0.00 H new ATOM 0 HB3 LYS A 11 6.535 0.389 -0.688 1.00 0.00 H new ATOM 0 HG2 LYS A 11 6.055 2.892 -2.347 1.00 0.00 H new ATOM 0 HG3 LYS A 11 6.609 2.868 -0.684 1.00 0.00 H new ATOM 0 HD2 LYS A 11 8.700 1.894 -1.261 1.00 0.00 H new ATOM 0 HD3 LYS A 11 8.122 1.350 -2.823 1.00 0.00 H new ATOM 0 HE2 LYS A 11 8.281 4.298 -2.119 1.00 0.00 H new ATOM 0 HE3 LYS A 11 9.658 3.431 -2.768 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 8.485 4.465 -4.551 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 8.246 2.789 -4.685 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 7.008 3.778 -4.073 1.00 0.00 H new ATOM 124 N PRO A 12 5.769 -2.222 -2.110 1.00 0.00 N ATOM 125 CA PRO A 12 5.153 -3.521 -1.819 1.00 0.00 C ATOM 126 C PRO A 12 4.383 -3.515 -0.503 1.00 0.00 C ATOM 127 O PRO A 12 3.674 -4.469 -0.184 1.00 0.00 O ATOM 128 CB PRO A 12 6.351 -4.470 -1.734 1.00 0.00 C ATOM 129 CG PRO A 12 7.499 -3.598 -1.356 1.00 0.00 C ATOM 130 CD PRO A 12 7.237 -2.265 -2.001 1.00 0.00 C ATOM 0 HA PRO A 12 4.421 -3.804 -2.575 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.186 -5.251 -0.992 1.00 0.00 H new ATOM 0 HB3 PRO A 12 6.529 -4.969 -2.687 1.00 0.00 H new ATOM 0 HG2 PRO A 12 7.574 -3.499 -0.273 1.00 0.00 H new ATOM 0 HG3 PRO A 12 8.441 -4.021 -1.704 1.00 0.00 H new ATOM 0 HD2 PRO A 12 7.619 -1.443 -1.395 1.00 0.00 H new ATOM 0 HD3 PRO A 12 7.715 -2.190 -2.978 1.00 0.00 H new ATOM 138 N TYR A 13 4.527 -2.435 0.257 1.00 0.00 N ATOM 139 CA TYR A 13 3.846 -2.307 1.540 1.00 0.00 C ATOM 140 C TYR A 13 3.192 -0.936 1.674 1.00 0.00 C ATOM 141 O TYR A 13 3.861 0.061 1.946 1.00 0.00 O ATOM 142 CB TYR A 13 4.831 -2.529 2.688 1.00 0.00 C ATOM 143 CG TYR A 13 5.648 -3.794 2.549 1.00 0.00 C ATOM 144 CD1 TYR A 13 5.158 -5.014 2.996 1.00 0.00 C ATOM 145 CD2 TYR A 13 6.911 -3.768 1.970 1.00 0.00 C ATOM 146 CE1 TYR A 13 5.901 -6.172 2.872 1.00 0.00 C ATOM 147 CE2 TYR A 13 7.661 -4.921 1.840 1.00 0.00 C ATOM 148 CZ TYR A 13 7.152 -6.120 2.293 1.00 0.00 C ATOM 149 OH TYR A 13 7.895 -7.271 2.166 1.00 0.00 O ATOM 0 H TYR A 13 5.109 -1.636 0.007 1.00 0.00 H new ATOM 0 HA TYR A 13 3.067 -3.068 1.587 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.506 -1.675 2.747 1.00 0.00 H new ATOM 0 HB3 TYR A 13 4.279 -2.564 3.627 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.178 -5.058 3.449 1.00 0.00 H new ATOM 0 HD2 TYR A 13 7.313 -2.830 1.616 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.505 -7.112 3.226 1.00 0.00 H new ATOM 0 HE2 TYR A 13 8.640 -4.884 1.386 1.00 0.00 H new ATOM 0 HH TYR A 13 8.751 -7.062 1.737 1.00 0.00 H new ATOM 159 N LYS A 14 1.877 -0.893 1.482 1.00 0.00 N ATOM 160 CA LYS A 14 1.129 0.354 1.583 1.00 0.00 C ATOM 161 C LYS A 14 -0.005 0.227 2.596 1.00 0.00 C ATOM 162 O LYS A 14 -0.801 -0.710 2.537 1.00 0.00 O ATOM 163 CB LYS A 14 0.564 0.746 0.216 1.00 0.00 C ATOM 164 CG LYS A 14 -0.422 1.900 0.274 1.00 0.00 C ATOM 165 CD LYS A 14 -0.485 2.646 -1.049 1.00 0.00 C ATOM 166 CE LYS A 14 -1.363 1.921 -2.057 1.00 0.00 C ATOM 167 NZ LYS A 14 -1.430 2.645 -3.356 1.00 0.00 N ATOM 0 H LYS A 14 1.308 -1.708 1.255 1.00 0.00 H new ATOM 0 HA LYS A 14 1.812 1.132 1.924 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.388 1.016 -0.445 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.071 -0.120 -0.226 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.412 1.521 0.527 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.132 2.588 1.068 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.873 3.651 -0.883 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.521 2.756 -1.454 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.974 0.916 -2.221 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.368 1.811 -1.650 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.038 2.119 -4.016 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.825 3.595 -3.204 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.474 2.728 -3.757 1.00 0.00 H new ATOM 181 N CYS A 15 -0.073 1.177 3.523 1.00 0.00 N ATOM 182 CA CYS A 15 -1.110 1.173 4.548 1.00 0.00 C ATOM 183 C CYS A 15 -2.485 0.936 3.930 1.00 0.00 C ATOM 184 O CYS A 15 -2.717 1.259 2.764 1.00 0.00 O ATOM 185 CB CYS A 15 -1.104 2.497 5.314 1.00 0.00 C ATOM 186 SG CYS A 15 -1.550 2.340 7.073 1.00 0.00 S ATOM 0 H CYS A 15 0.578 1.960 3.585 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.898 0.359 5.241 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.112 2.943 5.240 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.799 3.185 4.834 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.047 3.337 7.739 1.00 0.00 H new ATOM 191 N ASP A 16 -3.393 0.372 4.718 1.00 0.00 N ATOM 192 CA ASP A 16 -4.745 0.093 4.250 1.00 0.00 C ATOM 193 C ASP A 16 -5.759 0.992 4.951 1.00 0.00 C ATOM 194 O ASP A 16 -6.957 0.710 4.953 1.00 0.00 O ATOM 195 CB ASP A 16 -5.098 -1.376 4.488 1.00 0.00 C ATOM 196 CG ASP A 16 -6.243 -1.846 3.612 1.00 0.00 C ATOM 197 OD1 ASP A 16 -6.012 -2.073 2.406 1.00 0.00 O ATOM 198 OD2 ASP A 16 -7.369 -1.986 4.133 1.00 0.00 O ATOM 0 H ASP A 16 -3.217 0.099 5.685 1.00 0.00 H new ATOM 0 HA ASP A 16 -4.782 0.299 3.180 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -4.220 -1.993 4.296 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -5.364 -1.518 5.536 1.00 0.00 H new ATOM 203 N VAL A 17 -5.270 2.076 5.545 1.00 0.00 N ATOM 204 CA VAL A 17 -6.133 3.017 6.250 1.00 0.00 C ATOM 205 C VAL A 17 -5.894 4.445 5.772 1.00 0.00 C ATOM 206 O VAL A 17 -6.834 5.226 5.621 1.00 0.00 O ATOM 207 CB VAL A 17 -5.908 2.952 7.772 1.00 0.00 C ATOM 208 CG1 VAL A 17 -4.443 2.689 8.086 1.00 0.00 C ATOM 209 CG2 VAL A 17 -6.382 4.237 8.435 1.00 0.00 C ATOM 0 H VAL A 17 -4.281 2.324 5.552 1.00 0.00 H new ATOM 0 HA VAL A 17 -7.161 2.731 6.030 1.00 0.00 H new ATOM 0 HB VAL A 17 -6.494 2.125 8.173 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -4.304 2.647 9.166 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -4.141 1.740 7.644 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -3.833 3.492 7.673 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -6.216 4.174 9.510 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -5.825 5.082 8.030 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -7.445 4.376 8.240 1.00 0.00 H new ATOM 219 N CYS A 18 -4.630 4.780 5.534 1.00 0.00 N ATOM 220 CA CYS A 18 -4.266 6.114 5.073 1.00 0.00 C ATOM 221 C CYS A 18 -3.653 6.058 3.677 1.00 0.00 C ATOM 222 O CYS A 18 -3.530 7.080 3.000 1.00 0.00 O ATOM 223 CB CYS A 18 -3.283 6.763 6.049 1.00 0.00 C ATOM 224 SG CYS A 18 -1.582 6.122 5.926 1.00 0.00 S ATOM 0 H CYS A 18 -3.841 4.145 5.653 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.173 6.716 5.028 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.268 7.838 5.872 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.644 6.612 7.066 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.123 5.878 7.118 1.00 0.00 H new ATOM 229 N HIS A 19 -3.270 4.859 3.252 1.00 0.00 N ATOM 230 CA HIS A 19 -2.670 4.669 1.936 1.00 0.00 C ATOM 231 C HIS A 19 -1.229 5.168 1.919 1.00 0.00 C ATOM 232 O HIS A 19 -0.821 5.889 1.008 1.00 0.00 O ATOM 233 CB HIS A 19 -3.488 5.399 0.870 1.00 0.00 C ATOM 234 CG HIS A 19 -4.968 5.239 1.036 1.00 0.00 C ATOM 235 ND1 HIS A 19 -5.880 6.170 0.588 1.00 0.00 N ATOM 236 CD2 HIS A 19 -5.693 4.246 1.603 1.00 0.00 C ATOM 237 CE1 HIS A 19 -7.102 5.759 0.874 1.00 0.00 C ATOM 238 NE2 HIS A 19 -7.016 4.593 1.490 1.00 0.00 N ATOM 0 H HIS A 19 -3.364 4.004 3.800 1.00 0.00 H new ATOM 0 HA HIS A 19 -2.668 3.602 1.715 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -3.240 6.460 0.897 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -3.199 5.030 -0.114 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -5.303 3.348 2.059 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -8.016 6.286 0.644 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -7.805 4.041 1.827 1.00 0.00 H new ATOM 246 N LYS A 20 -0.461 4.781 2.932 1.00 0.00 N ATOM 247 CA LYS A 20 0.935 5.188 3.035 1.00 0.00 C ATOM 248 C LYS A 20 1.861 4.086 2.530 1.00 0.00 C ATOM 249 O LYS A 20 2.020 3.051 3.176 1.00 0.00 O ATOM 250 CB LYS A 20 1.281 5.535 4.484 1.00 0.00 C ATOM 251 CG LYS A 20 1.060 6.997 4.829 1.00 0.00 C ATOM 252 CD LYS A 20 2.237 7.856 4.397 1.00 0.00 C ATOM 253 CE LYS A 20 3.432 7.667 5.318 1.00 0.00 C ATOM 254 NZ LYS A 20 4.632 8.401 4.827 1.00 0.00 N ATOM 0 H LYS A 20 -0.783 4.185 3.695 1.00 0.00 H new ATOM 0 HA LYS A 20 1.077 6.072 2.413 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.678 4.918 5.150 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.324 5.280 4.671 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.151 7.353 4.344 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.909 7.099 5.904 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.519 7.601 3.376 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.941 8.905 4.393 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.178 8.015 6.319 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.664 6.605 5.399 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.425 8.247 5.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.890 8.051 3.882 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.419 9.418 4.774 1.00 0.00 H new ATOM 268 N SER A 21 2.471 4.316 1.371 1.00 0.00 N ATOM 269 CA SER A 21 3.379 3.342 0.778 1.00 0.00 C ATOM 270 C SER A 21 4.639 3.189 1.625 1.00 0.00 C ATOM 271 O SER A 21 5.037 4.110 2.339 1.00 0.00 O ATOM 272 CB SER A 21 3.755 3.763 -0.644 1.00 0.00 C ATOM 273 OG SER A 21 4.390 5.029 -0.650 1.00 0.00 O ATOM 0 H SER A 21 2.352 5.169 0.824 1.00 0.00 H new ATOM 0 HA SER A 21 2.867 2.380 0.741 1.00 0.00 H new ATOM 0 HB2 SER A 21 4.418 3.018 -1.084 1.00 0.00 H new ATOM 0 HB3 SER A 21 2.860 3.799 -1.265 1.00 0.00 H new ATOM 0 HG SER A 21 4.622 5.274 -1.570 1.00 0.00 H new ATOM 279 N PHE A 22 5.263 2.019 1.539 1.00 0.00 N ATOM 280 CA PHE A 22 6.478 1.743 2.298 1.00 0.00 C ATOM 281 C PHE A 22 7.328 0.687 1.598 1.00 0.00 C ATOM 282 O PHE A 22 6.942 -0.479 1.514 1.00 0.00 O ATOM 283 CB PHE A 22 6.127 1.277 3.712 1.00 0.00 C ATOM 284 CG PHE A 22 5.416 2.319 4.528 1.00 0.00 C ATOM 285 CD1 PHE A 22 6.130 3.290 5.210 1.00 0.00 C ATOM 286 CD2 PHE A 22 4.033 2.326 4.612 1.00 0.00 C ATOM 287 CE1 PHE A 22 5.479 4.251 5.961 1.00 0.00 C ATOM 288 CE2 PHE A 22 3.376 3.285 5.361 1.00 0.00 C ATOM 289 CZ PHE A 22 4.100 4.247 6.037 1.00 0.00 C ATOM 0 H PHE A 22 4.948 1.247 0.952 1.00 0.00 H new ATOM 0 HA PHE A 22 7.055 2.666 2.360 1.00 0.00 H new ATOM 0 HB2 PHE A 22 5.500 0.388 3.648 1.00 0.00 H new ATOM 0 HB3 PHE A 22 7.042 0.985 4.227 1.00 0.00 H new ATOM 0 HD1 PHE A 22 7.209 3.297 5.155 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.462 1.575 4.087 1.00 0.00 H new ATOM 0 HE1 PHE A 22 6.048 5.003 6.487 1.00 0.00 H new ATOM 0 HE2 PHE A 22 2.297 3.282 5.417 1.00 0.00 H new ATOM 0 HZ PHE A 22 3.589 4.995 6.624 1.00 0.00 H new ATOM 299 N ARG A 23 8.486 1.104 1.098 1.00 0.00 N ATOM 300 CA ARG A 23 9.391 0.195 0.404 1.00 0.00 C ATOM 301 C ARG A 23 9.645 -1.059 1.236 1.00 0.00 C ATOM 302 O ARG A 23 9.887 -2.138 0.693 1.00 0.00 O ATOM 303 CB ARG A 23 10.716 0.895 0.099 1.00 0.00 C ATOM 304 CG ARG A 23 11.788 -0.039 -0.439 1.00 0.00 C ATOM 305 CD ARG A 23 12.947 0.735 -1.049 1.00 0.00 C ATOM 306 NE ARG A 23 13.587 -0.003 -2.134 1.00 0.00 N ATOM 307 CZ ARG A 23 13.150 0.007 -3.388 1.00 0.00 C ATOM 308 NH1 ARG A 23 12.077 0.714 -3.714 1.00 0.00 N ATOM 309 NH2 ARG A 23 13.787 -0.690 -4.320 1.00 0.00 N ATOM 0 H ARG A 23 8.820 2.066 1.160 1.00 0.00 H new ATOM 0 HA ARG A 23 8.920 -0.101 -0.534 1.00 0.00 H new ATOM 0 HB2 ARG A 23 10.539 1.688 -0.627 1.00 0.00 H new ATOM 0 HB3 ARG A 23 11.084 1.371 1.008 1.00 0.00 H new ATOM 0 HG2 ARG A 23 12.157 -0.674 0.367 1.00 0.00 H new ATOM 0 HG3 ARG A 23 11.354 -0.698 -1.191 1.00 0.00 H new ATOM 0 HD2 ARG A 23 12.586 1.692 -1.425 1.00 0.00 H new ATOM 0 HD3 ARG A 23 13.683 0.954 -0.276 1.00 0.00 H new ATOM 0 HE ARG A 23 14.416 -0.557 -1.917 1.00 0.00 H new ATOM 0 HH11 ARG A 23 11.585 1.252 -3.001 1.00 0.00 H new ATOM 0 HH12 ARG A 23 11.744 0.720 -4.678 1.00 0.00 H new ATOM 0 HH21 ARG A 23 14.614 -1.235 -4.074 1.00 0.00 H new ATOM 0 HH22 ARG A 23 13.450 -0.681 -5.283 1.00 0.00 H new ATOM 323 N TYR A 24 9.588 -0.910 2.554 1.00 0.00 N ATOM 324 CA TYR A 24 9.815 -2.029 3.461 1.00 0.00 C ATOM 325 C TYR A 24 8.549 -2.359 4.246 1.00 0.00 C ATOM 326 O TYR A 24 7.741 -1.480 4.542 1.00 0.00 O ATOM 327 CB TYR A 24 10.957 -1.707 4.426 1.00 0.00 C ATOM 328 CG TYR A 24 12.323 -1.734 3.778 1.00 0.00 C ATOM 329 CD1 TYR A 24 12.613 -0.921 2.689 1.00 0.00 C ATOM 330 CD2 TYR A 24 13.324 -2.571 4.255 1.00 0.00 C ATOM 331 CE1 TYR A 24 13.859 -0.942 2.093 1.00 0.00 C ATOM 332 CE2 TYR A 24 14.574 -2.598 3.667 1.00 0.00 C ATOM 333 CZ TYR A 24 14.836 -1.782 2.586 1.00 0.00 C ATOM 334 OH TYR A 24 16.079 -1.806 1.996 1.00 0.00 O ATOM 0 H TYR A 24 9.386 -0.025 3.019 1.00 0.00 H new ATOM 0 HA TYR A 24 10.088 -2.899 2.863 1.00 0.00 H new ATOM 0 HB2 TYR A 24 10.789 -0.721 4.859 1.00 0.00 H new ATOM 0 HB3 TYR A 24 10.940 -2.423 5.248 1.00 0.00 H new ATOM 0 HD1 TYR A 24 11.851 -0.261 2.302 1.00 0.00 H new ATOM 0 HD2 TYR A 24 13.121 -3.212 5.100 1.00 0.00 H new ATOM 0 HE1 TYR A 24 14.067 -0.305 1.246 1.00 0.00 H new ATOM 0 HE2 TYR A 24 15.341 -3.254 4.051 1.00 0.00 H new ATOM 0 HH TYR A 24 16.651 -2.450 2.464 1.00 0.00 H new ATOM 344 N GLY A 25 8.384 -3.636 4.581 1.00 0.00 N ATOM 345 CA GLY A 25 7.216 -4.062 5.329 1.00 0.00 C ATOM 346 C GLY A 25 7.238 -3.576 6.764 1.00 0.00 C ATOM 347 O GLY A 25 6.203 -3.204 7.317 1.00 0.00 O ATOM 0 H GLY A 25 9.039 -4.382 4.347 1.00 0.00 H new ATOM 0 HA2 GLY A 25 6.317 -3.690 4.836 1.00 0.00 H new ATOM 0 HA3 GLY A 25 7.158 -5.150 5.318 1.00 0.00 H new ATOM 351 N SER A 26 8.420 -3.581 7.371 1.00 0.00 N ATOM 352 CA SER A 26 8.572 -3.143 8.754 1.00 0.00 C ATOM 353 C SER A 26 8.140 -1.688 8.913 1.00 0.00 C ATOM 354 O SER A 26 7.423 -1.342 9.852 1.00 0.00 O ATOM 355 CB SER A 26 10.024 -3.308 9.207 1.00 0.00 C ATOM 356 OG SER A 26 10.355 -4.676 9.369 1.00 0.00 O ATOM 0 H SER A 26 9.287 -3.884 6.927 1.00 0.00 H new ATOM 0 HA SER A 26 7.931 -3.765 9.379 1.00 0.00 H new ATOM 0 HB2 SER A 26 10.691 -2.854 8.474 1.00 0.00 H new ATOM 0 HB3 SER A 26 10.177 -2.780 10.148 1.00 0.00 H new ATOM 0 HG SER A 26 11.288 -4.755 9.657 1.00 0.00 H new ATOM 362 N SER A 27 8.581 -0.841 7.988 1.00 0.00 N ATOM 363 CA SER A 27 8.244 0.577 8.027 1.00 0.00 C ATOM 364 C SER A 27 6.733 0.774 8.113 1.00 0.00 C ATOM 365 O SER A 27 6.240 1.533 8.948 1.00 0.00 O ATOM 366 CB SER A 27 8.793 1.287 6.789 1.00 0.00 C ATOM 367 OG SER A 27 10.193 1.098 6.671 1.00 0.00 O ATOM 0 H SER A 27 9.172 -1.112 7.203 1.00 0.00 H new ATOM 0 HA SER A 27 8.700 1.010 8.917 1.00 0.00 H new ATOM 0 HB2 SER A 27 8.295 0.907 5.897 1.00 0.00 H new ATOM 0 HB3 SER A 27 8.570 2.352 6.848 1.00 0.00 H new ATOM 0 HG SER A 27 10.519 1.560 5.871 1.00 0.00 H new ATOM 373 N LEU A 28 6.003 0.085 7.242 1.00 0.00 N ATOM 374 CA LEU A 28 4.548 0.183 7.218 1.00 0.00 C ATOM 375 C LEU A 28 3.964 -0.037 8.610 1.00 0.00 C ATOM 376 O LEU A 28 3.342 0.858 9.183 1.00 0.00 O ATOM 377 CB LEU A 28 3.965 -0.840 6.241 1.00 0.00 C ATOM 378 CG LEU A 28 2.451 -1.044 6.307 1.00 0.00 C ATOM 379 CD1 LEU A 28 1.723 0.248 5.971 1.00 0.00 C ATOM 380 CD2 LEU A 28 2.022 -2.160 5.366 1.00 0.00 C ATOM 0 H LEU A 28 6.395 -0.547 6.544 1.00 0.00 H new ATOM 0 HA LEU A 28 4.281 1.187 6.887 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.227 -0.535 5.228 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.449 -1.800 6.420 1.00 0.00 H new ATOM 0 HG LEU A 28 2.187 -1.332 7.325 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.647 0.083 6.023 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.007 1.022 6.685 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.993 0.566 4.964 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.942 -2.291 5.426 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.300 -1.901 4.344 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.517 -3.088 5.653 1.00 0.00 H new ATOM 392 N THR A 29 4.169 -1.234 9.150 1.00 0.00 N ATOM 393 CA THR A 29 3.664 -1.571 10.475 1.00 0.00 C ATOM 394 C THR A 29 4.049 -0.508 11.497 1.00 0.00 C ATOM 395 O THR A 29 3.189 0.059 12.172 1.00 0.00 O ATOM 396 CB THR A 29 4.196 -2.937 10.948 1.00 0.00 C ATOM 397 OG1 THR A 29 3.771 -3.967 10.048 1.00 0.00 O ATOM 398 CG2 THR A 29 3.707 -3.252 12.354 1.00 0.00 C ATOM 0 H THR A 29 4.681 -1.986 8.690 1.00 0.00 H new ATOM 0 HA THR A 29 2.578 -1.619 10.396 1.00 0.00 H new ATOM 0 HB THR A 29 5.285 -2.893 10.961 1.00 0.00 H new ATOM 0 HG1 THR A 29 4.115 -4.832 10.355 1.00 0.00 H new ATOM 0 HG21 THR A 29 4.096 -4.221 12.666 1.00 0.00 H new ATOM 0 HG22 THR A 29 4.057 -2.482 13.042 1.00 0.00 H new ATOM 0 HG23 THR A 29 2.617 -3.278 12.363 1.00 0.00 H new ATOM 406 N VAL A 30 5.346 -0.240 11.606 1.00 0.00 N ATOM 407 CA VAL A 30 5.845 0.758 12.545 1.00 0.00 C ATOM 408 C VAL A 30 5.097 2.078 12.393 1.00 0.00 C ATOM 409 O VAL A 30 5.052 2.889 13.318 1.00 0.00 O ATOM 410 CB VAL A 30 7.352 1.008 12.351 1.00 0.00 C ATOM 411 CG1 VAL A 30 7.838 2.101 13.291 1.00 0.00 C ATOM 412 CG2 VAL A 30 8.137 -0.277 12.563 1.00 0.00 C ATOM 0 H VAL A 30 6.071 -0.700 11.055 1.00 0.00 H new ATOM 0 HA VAL A 30 5.677 0.362 13.547 1.00 0.00 H new ATOM 0 HB VAL A 30 7.518 1.343 11.327 1.00 0.00 H new ATOM 0 HG11 VAL A 30 8.905 2.263 13.139 1.00 0.00 H new ATOM 0 HG12 VAL A 30 7.297 3.025 13.085 1.00 0.00 H new ATOM 0 HG13 VAL A 30 7.660 1.799 14.323 1.00 0.00 H new ATOM 0 HG21 VAL A 30 9.200 -0.081 12.422 1.00 0.00 H new ATOM 0 HG22 VAL A 30 7.967 -0.645 13.575 1.00 0.00 H new ATOM 0 HG23 VAL A 30 7.808 -1.027 11.844 1.00 0.00 H new ATOM 422 N HIS A 31 4.511 2.287 11.218 1.00 0.00 N ATOM 423 CA HIS A 31 3.764 3.510 10.944 1.00 0.00 C ATOM 424 C HIS A 31 2.307 3.364 11.373 1.00 0.00 C ATOM 425 O HIS A 31 1.744 4.259 12.002 1.00 0.00 O ATOM 426 CB HIS A 31 3.837 3.854 9.456 1.00 0.00 C ATOM 427 CG HIS A 31 2.617 4.555 8.943 1.00 0.00 C ATOM 428 ND1 HIS A 31 2.554 5.920 8.758 1.00 0.00 N ATOM 429 CD2 HIS A 31 1.408 4.070 8.572 1.00 0.00 C ATOM 430 CE1 HIS A 31 1.359 6.245 8.299 1.00 0.00 C ATOM 431 NE2 HIS A 31 0.645 5.141 8.176 1.00 0.00 N ATOM 0 H HIS A 31 4.539 1.626 10.441 1.00 0.00 H new ATOM 0 HA HIS A 31 4.215 4.319 11.519 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.709 4.484 9.279 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.986 2.937 8.886 1.00 0.00 H new ATOM 0 HD1 HIS A 31 3.312 6.576 8.946 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.101 3.035 8.585 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.023 7.244 8.064 1.00 0.00 H new ATOM 439 N GLN A 32 1.704 2.231 11.028 1.00 0.00 N ATOM 440 CA GLN A 32 0.313 1.969 11.377 1.00 0.00 C ATOM 441 C GLN A 32 0.083 2.152 12.873 1.00 0.00 C ATOM 442 O GLN A 32 -1.057 2.233 13.331 1.00 0.00 O ATOM 443 CB GLN A 32 -0.082 0.552 10.958 1.00 0.00 C ATOM 444 CG GLN A 32 0.213 0.244 9.499 1.00 0.00 C ATOM 445 CD GLN A 32 -0.467 -1.023 9.021 1.00 0.00 C ATOM 446 OE1 GLN A 32 0.015 -2.130 9.264 1.00 0.00 O ATOM 447 NE2 GLN A 32 -1.594 -0.868 8.336 1.00 0.00 N ATOM 0 H GLN A 32 2.157 1.480 10.507 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.310 2.686 10.842 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.447 -0.164 11.586 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.147 0.411 11.142 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.113 1.081 8.882 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.290 0.147 9.363 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.958 0.068 8.158 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.096 -1.685 7.988 1.00 0.00 H new ATOM 456 N ARG A 33 1.174 2.217 13.631 1.00 0.00 N ATOM 457 CA ARG A 33 1.091 2.389 15.076 1.00 0.00 C ATOM 458 C ARG A 33 0.130 3.519 15.435 1.00 0.00 C ATOM 459 O ARG A 33 -0.608 3.431 16.417 1.00 0.00 O ATOM 460 CB ARG A 33 2.476 2.680 15.657 1.00 0.00 C ATOM 461 CG ARG A 33 3.441 1.510 15.545 1.00 0.00 C ATOM 462 CD ARG A 33 4.556 1.608 16.574 1.00 0.00 C ATOM 463 NE ARG A 33 5.654 2.453 16.112 1.00 0.00 N ATOM 464 CZ ARG A 33 6.495 3.077 16.929 1.00 0.00 C ATOM 465 NH1 ARG A 33 6.365 2.951 18.242 1.00 0.00 N ATOM 466 NH2 ARG A 33 7.470 3.828 16.432 1.00 0.00 N ATOM 0 H ARG A 33 2.125 2.153 13.268 1.00 0.00 H new ATOM 0 HA ARG A 33 0.712 1.462 15.505 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.902 3.542 15.144 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.370 2.954 16.707 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.898 0.575 15.683 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.870 1.485 14.543 1.00 0.00 H new ATOM 0 HD2 ARG A 33 4.156 2.010 17.505 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.935 0.610 16.795 1.00 0.00 H new ATOM 0 HE ARG A 33 5.782 2.570 15.107 1.00 0.00 H new ATOM 0 HH11 ARG A 33 5.618 2.374 18.627 1.00 0.00 H new ATOM 0 HH12 ARG A 33 7.012 3.431 18.867 1.00 0.00 H new ATOM 0 HH21 ARG A 33 7.574 3.926 15.422 1.00 0.00 H new ATOM 0 HH22 ARG A 33 8.115 4.307 17.060 1.00 0.00 H new ATOM 480 N ILE A 34 0.146 4.579 14.634 1.00 0.00 N ATOM 481 CA ILE A 34 -0.724 5.725 14.867 1.00 0.00 C ATOM 482 C ILE A 34 -2.184 5.369 14.608 1.00 0.00 C ATOM 483 O ILE A 34 -3.093 5.985 15.165 1.00 0.00 O ATOM 484 CB ILE A 34 -0.333 6.919 13.976 1.00 0.00 C ATOM 485 CG1 ILE A 34 -1.002 6.801 12.605 1.00 0.00 C ATOM 486 CG2 ILE A 34 1.179 6.997 13.829 1.00 0.00 C ATOM 487 CD1 ILE A 34 -0.435 5.689 11.750 1.00 0.00 C ATOM 0 H ILE A 34 0.752 4.668 13.818 1.00 0.00 H new ATOM 0 HA ILE A 34 -0.601 6.007 15.913 1.00 0.00 H new ATOM 0 HB ILE A 34 -0.680 7.837 14.451 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -2.070 6.633 12.744 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -0.895 7.747 12.075 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.440 7.846 13.197 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.634 7.123 14.811 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.548 6.078 13.373 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -0.956 5.664 10.793 1.00 0.00 H new ATOM 0 HD12 ILE A 34 0.627 5.866 11.580 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.567 4.735 12.260 1.00 0.00 H new ATOM 499 N HIS A 35 -2.402 4.369 13.760 1.00 0.00 N ATOM 500 CA HIS A 35 -3.752 3.928 13.428 1.00 0.00 C ATOM 501 C HIS A 35 -4.314 3.028 14.524 1.00 0.00 C ATOM 502 O HIS A 35 -5.526 2.831 14.622 1.00 0.00 O ATOM 503 CB HIS A 35 -3.756 3.186 12.091 1.00 0.00 C ATOM 504 CG HIS A 35 -3.414 4.057 10.922 1.00 0.00 C ATOM 505 ND1 HIS A 35 -3.982 5.297 10.715 1.00 0.00 N ATOM 506 CD2 HIS A 35 -2.555 3.863 9.894 1.00 0.00 C ATOM 507 CE1 HIS A 35 -3.489 5.826 9.610 1.00 0.00 C ATOM 508 NE2 HIS A 35 -2.620 4.976 9.093 1.00 0.00 N ATOM 0 H HIS A 35 -1.661 3.849 13.290 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.386 4.811 13.346 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -3.044 2.362 12.140 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -4.741 2.748 11.931 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -4.675 5.737 11.321 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.934 2.994 9.734 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -3.752 6.790 9.199 1.00 0.00 H new ATOM 516 N THR A 36 -3.426 2.482 15.349 1.00 0.00 N ATOM 517 CA THR A 36 -3.832 1.601 16.437 1.00 0.00 C ATOM 518 C THR A 36 -3.580 2.250 17.793 1.00 0.00 C ATOM 519 O THR A 36 -2.673 3.068 17.941 1.00 0.00 O ATOM 520 CB THR A 36 -3.087 0.255 16.378 1.00 0.00 C ATOM 521 OG1 THR A 36 -3.501 -0.583 17.463 1.00 0.00 O ATOM 522 CG2 THR A 36 -1.582 0.466 16.440 1.00 0.00 C ATOM 0 H THR A 36 -2.420 2.635 15.284 1.00 0.00 H new ATOM 0 HA THR A 36 -4.900 1.421 16.316 1.00 0.00 H new ATOM 0 HB THR A 36 -3.332 -0.229 15.432 1.00 0.00 H new ATOM 0 HG1 THR A 36 -3.024 -1.438 17.417 1.00 0.00 H new ATOM 0 HG21 THR A 36 -1.077 -0.499 16.397 1.00 0.00 H new ATOM 0 HG22 THR A 36 -1.266 1.079 15.596 1.00 0.00 H new ATOM 0 HG23 THR A 36 -1.323 0.969 17.372 1.00 0.00 H new