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 152:sc= -4.83! USER MOD Set 1.2: A 18 CYS SG : rot -65:sc= -3.99! USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.4 K(o=-20,f=-22) USER MOD Set 1.4: A 32 GLN : amide:sc= 0.193 K(o=-20,f=-21) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -8.9! C(o=-20!,f=-21!) USER MOD Single : A 11 LYS NZ :NH3+ -104:sc= -0.12 (180deg=-1.23!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -143:sc= -0.597 (180deg=-2.4!) USER MOD Single : A 19 HIS : no HD1:sc= -1.09 X(o=-1.1,f=-0.64) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0.0561 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 5.247 0.696 -4.034 1.00 0.00 N ATOM 103 CA LYS A 11 5.693 0.131 -2.766 1.00 0.00 C ATOM 104 C LYS A 11 4.928 -1.148 -2.442 1.00 0.00 C ATOM 105 O LYS A 11 3.698 -1.190 -2.477 1.00 0.00 O ATOM 106 CB LYS A 11 5.509 1.149 -1.638 1.00 0.00 C ATOM 107 CG LYS A 11 6.696 2.080 -1.460 1.00 0.00 C ATOM 108 CD LYS A 11 6.839 3.032 -2.636 1.00 0.00 C ATOM 109 CE LYS A 11 8.292 3.418 -2.867 1.00 0.00 C ATOM 110 NZ LYS A 11 8.971 2.482 -3.805 1.00 0.00 N ATOM 0 HA LYS A 11 6.751 -0.113 -2.857 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.618 1.744 -1.839 1.00 0.00 H new ATOM 0 HB3 LYS A 11 5.333 0.616 -0.704 1.00 0.00 H new ATOM 0 HG2 LYS A 11 6.576 2.652 -0.540 1.00 0.00 H new ATOM 0 HG3 LYS A 11 7.608 1.492 -1.353 1.00 0.00 H new ATOM 0 HD2 LYS A 11 6.438 2.564 -3.535 1.00 0.00 H new ATOM 0 HD3 LYS A 11 6.248 3.929 -2.453 1.00 0.00 H new ATOM 0 HE2 LYS A 11 8.340 4.431 -3.267 1.00 0.00 H new ATOM 0 HE3 LYS A 11 8.822 3.426 -1.914 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 9.592 1.843 -3.269 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 8.257 1.924 -4.316 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 9.539 3.025 -4.487 1.00 0.00 H new ATOM 124 N PRO A 12 5.671 -2.216 -2.116 1.00 0.00 N ATOM 125 CA PRO A 12 5.083 -3.515 -1.776 1.00 0.00 C ATOM 126 C PRO A 12 4.356 -3.490 -0.437 1.00 0.00 C ATOM 127 O PRO A 12 3.670 -4.446 -0.073 1.00 0.00 O ATOM 128 CB PRO A 12 6.296 -4.447 -1.709 1.00 0.00 C ATOM 129 CG PRO A 12 7.443 -3.552 -1.388 1.00 0.00 C ATOM 130 CD PRO A 12 7.142 -2.238 -2.054 1.00 0.00 C ATOM 0 HA PRO A 12 4.330 -3.824 -2.502 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.165 -5.213 -0.945 1.00 0.00 H new ATOM 0 HB3 PRO A 12 6.450 -4.965 -2.656 1.00 0.00 H new ATOM 0 HG2 PRO A 12 7.551 -3.428 -0.311 1.00 0.00 H new ATOM 0 HG3 PRO A 12 8.380 -3.971 -1.756 1.00 0.00 H new ATOM 0 HD2 PRO A 12 7.533 -1.398 -1.480 1.00 0.00 H new ATOM 0 HD3 PRO A 12 7.587 -2.180 -3.047 1.00 0.00 H new ATOM 138 N TYR A 13 4.509 -2.391 0.294 1.00 0.00 N ATOM 139 CA TYR A 13 3.867 -2.243 1.595 1.00 0.00 C ATOM 140 C TYR A 13 3.229 -0.864 1.733 1.00 0.00 C ATOM 141 O TYR A 13 3.913 0.128 1.985 1.00 0.00 O ATOM 142 CB TYR A 13 4.885 -2.460 2.716 1.00 0.00 C ATOM 143 CG TYR A 13 5.758 -3.678 2.514 1.00 0.00 C ATOM 144 CD1 TYR A 13 5.307 -4.946 2.861 1.00 0.00 C ATOM 145 CD2 TYR A 13 7.033 -3.562 1.974 1.00 0.00 C ATOM 146 CE1 TYR A 13 6.101 -6.061 2.678 1.00 0.00 C ATOM 147 CE2 TYR A 13 7.833 -4.672 1.786 1.00 0.00 C ATOM 148 CZ TYR A 13 7.363 -5.919 2.141 1.00 0.00 C ATOM 149 OH TYR A 13 8.157 -7.028 1.956 1.00 0.00 O ATOM 0 H TYR A 13 5.072 -1.590 0.008 1.00 0.00 H new ATOM 0 HA TYR A 13 3.083 -2.996 1.674 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.520 -1.577 2.795 1.00 0.00 H new ATOM 0 HB3 TYR A 13 4.355 -2.557 3.663 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.319 -5.061 3.281 1.00 0.00 H new ATOM 0 HD2 TYR A 13 7.405 -2.587 1.696 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.735 -7.039 2.954 1.00 0.00 H new ATOM 0 HE2 TYR A 13 8.821 -4.564 1.363 1.00 0.00 H new ATOM 0 HH TYR A 13 9.014 -6.755 1.567 1.00 0.00 H new ATOM 159 N LYS A 14 1.912 -0.810 1.567 1.00 0.00 N ATOM 160 CA LYS A 14 1.177 0.445 1.675 1.00 0.00 C ATOM 161 C LYS A 14 0.019 0.315 2.659 1.00 0.00 C ATOM 162 O LYS A 14 -0.781 -0.617 2.572 1.00 0.00 O ATOM 163 CB LYS A 14 0.649 0.870 0.303 1.00 0.00 C ATOM 164 CG LYS A 14 -0.362 2.002 0.364 1.00 0.00 C ATOM 165 CD LYS A 14 -0.552 2.654 -0.995 1.00 0.00 C ATOM 166 CE LYS A 14 -1.556 1.889 -1.844 1.00 0.00 C ATOM 167 NZ LYS A 14 -1.015 0.577 -2.296 1.00 0.00 N ATOM 0 H LYS A 14 1.331 -1.622 1.357 1.00 0.00 H new ATOM 0 HA LYS A 14 1.862 1.207 2.046 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.488 1.177 -0.321 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.189 0.009 -0.183 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.318 1.619 0.721 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.029 2.750 1.084 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.893 3.681 -0.863 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.405 2.700 -1.515 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -2.468 1.727 -1.270 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.828 2.488 -2.713 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -1.344 0.380 -3.263 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.024 0.607 -2.284 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.347 -0.174 -1.658 1.00 0.00 H new ATOM 181 N CYS A 15 -0.066 1.255 3.594 1.00 0.00 N ATOM 182 CA CYS A 15 -1.126 1.247 4.594 1.00 0.00 C ATOM 183 C CYS A 15 -2.490 1.047 3.939 1.00 0.00 C ATOM 184 O CYS A 15 -2.696 1.421 2.784 1.00 0.00 O ATOM 185 CB CYS A 15 -1.116 2.554 5.389 1.00 0.00 C ATOM 186 SG CYS A 15 -1.601 2.365 7.135 1.00 0.00 S ATOM 0 H CYS A 15 0.588 2.033 3.680 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.944 0.415 5.274 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.116 2.986 5.345 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.791 3.263 4.910 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.028 3.289 7.847 1.00 0.00 H new ATOM 191 N ASP A 16 -3.417 0.456 4.684 1.00 0.00 N ATOM 192 CA ASP A 16 -4.762 0.208 4.178 1.00 0.00 C ATOM 193 C ASP A 16 -5.781 1.097 4.883 1.00 0.00 C ATOM 194 O ASP A 16 -6.982 0.827 4.854 1.00 0.00 O ATOM 195 CB ASP A 16 -5.136 -1.264 4.363 1.00 0.00 C ATOM 196 CG ASP A 16 -4.443 -2.168 3.363 1.00 0.00 C ATOM 197 OD1 ASP A 16 -3.270 -2.524 3.599 1.00 0.00 O ATOM 198 OD2 ASP A 16 -5.073 -2.519 2.343 1.00 0.00 O ATOM 0 H ASP A 16 -3.262 0.139 5.641 1.00 0.00 H new ATOM 0 HA ASP A 16 -4.773 0.447 3.115 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -4.875 -1.578 5.374 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -6.216 -1.377 4.263 1.00 0.00 H new ATOM 203 N VAL A 17 -5.294 2.160 5.516 1.00 0.00 N ATOM 204 CA VAL A 17 -6.162 3.089 6.229 1.00 0.00 C ATOM 205 C VAL A 17 -5.923 4.524 5.772 1.00 0.00 C ATOM 206 O VAL A 17 -6.862 5.307 5.628 1.00 0.00 O ATOM 207 CB VAL A 17 -5.946 3.004 7.751 1.00 0.00 C ATOM 208 CG1 VAL A 17 -4.486 2.721 8.069 1.00 0.00 C ATOM 209 CG2 VAL A 17 -6.409 4.285 8.427 1.00 0.00 C ATOM 0 H VAL A 17 -4.303 2.399 5.549 1.00 0.00 H new ATOM 0 HA VAL A 17 -7.188 2.803 5.999 1.00 0.00 H new ATOM 0 HB VAL A 17 -6.543 2.179 8.139 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -4.353 2.665 9.149 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -4.192 1.773 7.617 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -3.865 3.522 7.668 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -6.249 4.207 9.502 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -5.841 5.129 8.036 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -7.470 4.438 8.228 1.00 0.00 H new ATOM 219 N CYS A 18 -4.658 4.864 5.546 1.00 0.00 N ATOM 220 CA CYS A 18 -4.293 6.205 5.106 1.00 0.00 C ATOM 221 C CYS A 18 -3.652 6.167 3.721 1.00 0.00 C ATOM 222 O CYS A 18 -3.506 7.199 3.064 1.00 0.00 O ATOM 223 CB CYS A 18 -3.333 6.850 6.107 1.00 0.00 C ATOM 224 SG CYS A 18 -1.643 6.173 6.058 1.00 0.00 S ATOM 0 H CYS A 18 -3.868 4.229 5.661 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.203 6.802 5.050 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.289 7.922 5.913 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.735 6.724 7.112 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.662 4.930 6.438 1.00 0.00 H new ATOM 229 N HIS A 19 -3.271 4.971 3.284 1.00 0.00 N ATOM 230 CA HIS A 19 -2.646 4.798 1.978 1.00 0.00 C ATOM 231 C HIS A 19 -1.201 5.289 1.997 1.00 0.00 C ATOM 232 O HIS A 19 -0.771 6.021 1.106 1.00 0.00 O ATOM 233 CB HIS A 19 -3.437 5.550 0.907 1.00 0.00 C ATOM 234 CG HIS A 19 -4.921 5.397 1.040 1.00 0.00 C ATOM 235 ND1 HIS A 19 -5.822 6.281 0.486 1.00 0.00 N ATOM 236 CD2 HIS A 19 -5.661 4.453 1.668 1.00 0.00 C ATOM 237 CE1 HIS A 19 -7.051 5.889 0.769 1.00 0.00 C ATOM 238 NE2 HIS A 19 -6.981 4.781 1.485 1.00 0.00 N ATOM 0 H HIS A 19 -3.384 4.108 3.815 1.00 0.00 H new ATOM 0 HA HIS A 19 -2.647 3.734 1.741 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -3.183 6.609 0.956 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -3.130 5.194 -0.077 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -5.283 3.600 2.212 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -7.959 6.389 0.466 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -7.778 4.255 1.843 1.00 0.00 H new ATOM 246 N LYS A 20 -0.457 4.880 3.019 1.00 0.00 N ATOM 247 CA LYS A 20 0.940 5.276 3.156 1.00 0.00 C ATOM 248 C LYS A 20 1.869 4.177 2.652 1.00 0.00 C ATOM 249 O LYS A 20 2.043 3.150 3.307 1.00 0.00 O ATOM 250 CB LYS A 20 1.259 5.598 4.617 1.00 0.00 C ATOM 251 CG LYS A 20 1.020 7.052 4.986 1.00 0.00 C ATOM 252 CD LYS A 20 2.190 7.931 4.575 1.00 0.00 C ATOM 253 CE LYS A 20 3.377 7.751 5.509 1.00 0.00 C ATOM 254 NZ LYS A 20 4.275 8.939 5.499 1.00 0.00 N ATOM 0 H LYS A 20 -0.798 4.274 3.765 1.00 0.00 H new ATOM 0 HA LYS A 20 1.100 6.168 2.550 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.650 4.964 5.261 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.301 5.348 4.816 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.110 7.406 4.502 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.862 7.134 6.061 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.488 7.688 3.555 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.880 8.976 4.576 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.018 7.576 6.523 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.941 6.867 5.213 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.072 8.778 6.148 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.638 9.092 4.536 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.743 9.779 5.806 1.00 0.00 H new ATOM 268 N SER A 21 2.464 4.401 1.485 1.00 0.00 N ATOM 269 CA SER A 21 3.375 3.428 0.892 1.00 0.00 C ATOM 270 C SER A 21 4.624 3.260 1.750 1.00 0.00 C ATOM 271 O SER A 21 4.988 4.150 2.519 1.00 0.00 O ATOM 272 CB SER A 21 3.768 3.861 -0.522 1.00 0.00 C ATOM 273 OG SER A 21 3.878 5.271 -0.611 1.00 0.00 O ATOM 0 H SER A 21 2.332 5.247 0.931 1.00 0.00 H new ATOM 0 HA SER A 21 2.859 2.469 0.840 1.00 0.00 H new ATOM 0 HB2 SER A 21 4.717 3.401 -0.796 1.00 0.00 H new ATOM 0 HB3 SER A 21 3.024 3.505 -1.235 1.00 0.00 H new ATOM 0 HG SER A 21 4.132 5.522 -1.524 1.00 0.00 H new ATOM 279 N PHE A 22 5.278 2.111 1.614 1.00 0.00 N ATOM 280 CA PHE A 22 6.487 1.823 2.377 1.00 0.00 C ATOM 281 C PHE A 22 7.343 0.779 1.667 1.00 0.00 C ATOM 282 O PHE A 22 7.021 -0.410 1.671 1.00 0.00 O ATOM 283 CB PHE A 22 6.125 1.334 3.781 1.00 0.00 C ATOM 284 CG PHE A 22 5.422 2.368 4.613 1.00 0.00 C ATOM 285 CD1 PHE A 22 6.144 3.323 5.311 1.00 0.00 C ATOM 286 CD2 PHE A 22 4.039 2.385 4.698 1.00 0.00 C ATOM 287 CE1 PHE A 22 5.500 4.276 6.077 1.00 0.00 C ATOM 288 CE2 PHE A 22 3.389 3.336 5.462 1.00 0.00 C ATOM 289 CZ PHE A 22 4.121 4.282 6.154 1.00 0.00 C ATOM 0 H PHE A 22 4.991 1.364 0.982 1.00 0.00 H new ATOM 0 HA PHE A 22 7.063 2.745 2.458 1.00 0.00 H new ATOM 0 HB2 PHE A 22 5.489 0.453 3.697 1.00 0.00 H new ATOM 0 HB3 PHE A 22 7.035 1.023 4.295 1.00 0.00 H new ATOM 0 HD1 PHE A 22 7.223 3.322 5.256 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.462 1.647 4.161 1.00 0.00 H new ATOM 0 HE1 PHE A 22 6.075 5.015 6.615 1.00 0.00 H new ATOM 0 HE2 PHE A 22 2.310 3.340 5.518 1.00 0.00 H new ATOM 0 HZ PHE A 22 3.616 5.025 6.754 1.00 0.00 H new ATOM 299 N ARG A 23 8.435 1.231 1.059 1.00 0.00 N ATOM 300 CA ARG A 23 9.336 0.336 0.343 1.00 0.00 C ATOM 301 C ARG A 23 9.585 -0.939 1.143 1.00 0.00 C ATOM 302 O ARG A 23 9.812 -2.007 0.574 1.00 0.00 O ATOM 303 CB ARG A 23 10.665 1.039 0.056 1.00 0.00 C ATOM 304 CG ARG A 23 11.731 0.117 -0.514 1.00 0.00 C ATOM 305 CD ARG A 23 12.809 0.900 -1.246 1.00 0.00 C ATOM 306 NE ARG A 23 12.274 1.628 -2.393 1.00 0.00 N ATOM 307 CZ ARG A 23 13.005 1.985 -3.443 1.00 0.00 C ATOM 308 NH1 ARG A 23 14.295 1.683 -3.491 1.00 0.00 N ATOM 309 NH2 ARG A 23 12.446 2.646 -4.449 1.00 0.00 N ATOM 0 H ARG A 23 8.717 2.211 1.048 1.00 0.00 H new ATOM 0 HA ARG A 23 8.864 0.065 -0.602 1.00 0.00 H new ATOM 0 HB2 ARG A 23 10.491 1.856 -0.645 1.00 0.00 H new ATOM 0 HB3 ARG A 23 11.037 1.484 0.978 1.00 0.00 H new ATOM 0 HG2 ARG A 23 12.183 -0.461 0.292 1.00 0.00 H new ATOM 0 HG3 ARG A 23 11.270 -0.596 -1.197 1.00 0.00 H new ATOM 0 HD2 ARG A 23 13.277 1.603 -0.557 1.00 0.00 H new ATOM 0 HD3 ARG A 23 13.588 0.216 -1.582 1.00 0.00 H new ATOM 0 HE ARG A 23 11.285 1.876 -2.388 1.00 0.00 H new ATOM 0 HH11 ARG A 23 14.729 1.175 -2.720 1.00 0.00 H new ATOM 0 HH12 ARG A 23 14.854 1.959 -4.299 1.00 0.00 H new ATOM 0 HH21 ARG A 23 11.454 2.880 -4.416 1.00 0.00 H new ATOM 0 HH22 ARG A 23 13.009 2.920 -5.255 1.00 0.00 H new ATOM 323 N TYR A 24 9.542 -0.819 2.465 1.00 0.00 N ATOM 324 CA TYR A 24 9.766 -1.961 3.344 1.00 0.00 C ATOM 325 C TYR A 24 8.512 -2.283 4.150 1.00 0.00 C ATOM 326 O TYR A 24 7.691 -1.406 4.418 1.00 0.00 O ATOM 327 CB TYR A 24 10.936 -1.683 4.289 1.00 0.00 C ATOM 328 CG TYR A 24 12.276 -1.614 3.590 1.00 0.00 C ATOM 329 CD1 TYR A 24 12.574 -0.574 2.719 1.00 0.00 C ATOM 330 CD2 TYR A 24 13.243 -2.589 3.803 1.00 0.00 C ATOM 331 CE1 TYR A 24 13.796 -0.508 2.078 1.00 0.00 C ATOM 332 CE2 TYR A 24 14.468 -2.530 3.168 1.00 0.00 C ATOM 333 CZ TYR A 24 14.740 -1.488 2.306 1.00 0.00 C ATOM 334 OH TYR A 24 15.959 -1.424 1.671 1.00 0.00 O ATOM 0 H TYR A 24 9.354 0.057 2.952 1.00 0.00 H new ATOM 0 HA TYR A 24 10.007 -2.823 2.722 1.00 0.00 H new ATOM 0 HB2 TYR A 24 10.757 -0.741 4.808 1.00 0.00 H new ATOM 0 HB3 TYR A 24 10.972 -2.464 5.049 1.00 0.00 H new ATOM 0 HD1 TYR A 24 11.838 0.196 2.540 1.00 0.00 H new ATOM 0 HD2 TYR A 24 13.033 -3.407 4.477 1.00 0.00 H new ATOM 0 HE1 TYR A 24 14.011 0.306 1.402 1.00 0.00 H new ATOM 0 HE2 TYR A 24 15.209 -3.295 3.345 1.00 0.00 H new ATOM 0 HH TYR A 24 16.509 -2.189 1.941 1.00 0.00 H new ATOM 344 N GLY A 25 8.371 -3.548 4.535 1.00 0.00 N ATOM 345 CA GLY A 25 7.215 -3.964 5.307 1.00 0.00 C ATOM 346 C GLY A 25 7.276 -3.487 6.745 1.00 0.00 C ATOM 347 O GLY A 25 6.254 -3.135 7.334 1.00 0.00 O ATOM 0 H GLY A 25 9.037 -4.292 4.326 1.00 0.00 H new ATOM 0 HA2 GLY A 25 6.310 -3.578 4.837 1.00 0.00 H new ATOM 0 HA3 GLY A 25 7.143 -5.052 5.291 1.00 0.00 H new ATOM 351 N SER A 26 8.478 -3.477 7.313 1.00 0.00 N ATOM 352 CA SER A 26 8.668 -3.045 8.692 1.00 0.00 C ATOM 353 C SER A 26 8.201 -1.605 8.880 1.00 0.00 C ATOM 354 O SER A 26 7.490 -1.291 9.835 1.00 0.00 O ATOM 355 CB SER A 26 10.140 -3.172 9.091 1.00 0.00 C ATOM 356 OG SER A 26 10.581 -4.515 8.990 1.00 0.00 O ATOM 0 H SER A 26 9.335 -3.763 6.839 1.00 0.00 H new ATOM 0 HA SER A 26 8.068 -3.690 9.334 1.00 0.00 H new ATOM 0 HB2 SER A 26 10.750 -2.536 8.450 1.00 0.00 H new ATOM 0 HB3 SER A 26 10.275 -2.817 10.113 1.00 0.00 H new ATOM 0 HG SER A 26 11.525 -4.570 9.248 1.00 0.00 H new ATOM 362 N SER A 27 8.606 -0.734 7.962 1.00 0.00 N ATOM 363 CA SER A 27 8.234 0.674 8.028 1.00 0.00 C ATOM 364 C SER A 27 6.719 0.831 8.127 1.00 0.00 C ATOM 365 O SER A 27 6.214 1.571 8.973 1.00 0.00 O ATOM 366 CB SER A 27 8.755 1.420 6.797 1.00 0.00 C ATOM 367 OG SER A 27 10.170 1.368 6.732 1.00 0.00 O ATOM 0 H SER A 27 9.192 -0.979 7.164 1.00 0.00 H new ATOM 0 HA SER A 27 8.687 1.102 8.922 1.00 0.00 H new ATOM 0 HB2 SER A 27 8.330 0.981 5.894 1.00 0.00 H new ATOM 0 HB3 SER A 27 8.427 2.459 6.831 1.00 0.00 H new ATOM 0 HG SER A 27 10.479 1.850 5.936 1.00 0.00 H new ATOM 373 N LEU A 28 6.000 0.131 7.257 1.00 0.00 N ATOM 374 CA LEU A 28 4.543 0.192 7.245 1.00 0.00 C ATOM 375 C LEU A 28 3.977 -0.034 8.644 1.00 0.00 C ATOM 376 O LEU A 28 3.370 0.861 9.233 1.00 0.00 O ATOM 377 CB LEU A 28 3.977 -0.851 6.279 1.00 0.00 C ATOM 378 CG LEU A 28 2.466 -1.079 6.346 1.00 0.00 C ATOM 379 CD1 LEU A 28 1.719 0.213 6.054 1.00 0.00 C ATOM 380 CD2 LEU A 28 2.048 -2.171 5.373 1.00 0.00 C ATOM 0 H LEU A 28 6.402 -0.485 6.551 1.00 0.00 H new ATOM 0 HA LEU A 28 4.248 1.186 6.910 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.234 -0.553 5.263 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.476 -1.801 6.469 1.00 0.00 H new ATOM 0 HG LEU A 28 2.210 -1.403 7.355 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.645 0.032 6.106 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.996 0.968 6.790 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.980 0.566 5.056 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.970 -2.320 5.434 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.317 -1.877 4.358 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.558 -3.100 5.628 1.00 0.00 H new ATOM 392 N THR A 29 4.181 -1.237 9.172 1.00 0.00 N ATOM 393 CA THR A 29 3.693 -1.581 10.501 1.00 0.00 C ATOM 394 C THR A 29 4.084 -0.519 11.522 1.00 0.00 C ATOM 395 O THR A 29 3.229 0.044 12.206 1.00 0.00 O ATOM 396 CB THR A 29 4.237 -2.946 10.964 1.00 0.00 C ATOM 397 OG1 THR A 29 3.806 -3.975 10.065 1.00 0.00 O ATOM 398 CG2 THR A 29 3.764 -3.267 12.374 1.00 0.00 C ATOM 0 H THR A 29 4.681 -1.989 8.699 1.00 0.00 H new ATOM 0 HA THR A 29 2.606 -1.635 10.434 1.00 0.00 H new ATOM 0 HB THR A 29 5.326 -2.897 10.965 1.00 0.00 H new ATOM 0 HG1 THR A 29 4.157 -4.839 10.365 1.00 0.00 H new ATOM 0 HG21 THR A 29 4.161 -4.235 12.679 1.00 0.00 H new ATOM 0 HG22 THR A 29 4.117 -2.497 13.060 1.00 0.00 H new ATOM 0 HG23 THR A 29 2.675 -3.299 12.394 1.00 0.00 H new ATOM 406 N VAL A 30 5.382 -0.249 11.621 1.00 0.00 N ATOM 407 CA VAL A 30 5.886 0.748 12.558 1.00 0.00 C ATOM 408 C VAL A 30 5.131 2.065 12.418 1.00 0.00 C ATOM 409 O VAL A 30 5.113 2.884 13.338 1.00 0.00 O ATOM 410 CB VAL A 30 7.390 1.006 12.348 1.00 0.00 C ATOM 411 CG1 VAL A 30 7.882 2.094 13.289 1.00 0.00 C ATOM 412 CG2 VAL A 30 8.182 -0.278 12.542 1.00 0.00 C ATOM 0 H VAL A 30 6.103 -0.707 11.064 1.00 0.00 H new ATOM 0 HA VAL A 30 5.730 0.348 13.560 1.00 0.00 H new ATOM 0 HB VAL A 30 7.543 1.349 11.325 1.00 0.00 H new ATOM 0 HG11 VAL A 30 8.947 2.262 13.126 1.00 0.00 H new ATOM 0 HG12 VAL A 30 7.335 3.017 13.096 1.00 0.00 H new ATOM 0 HG13 VAL A 30 7.718 1.784 14.321 1.00 0.00 H new ATOM 0 HG21 VAL A 30 9.243 -0.078 12.390 1.00 0.00 H new ATOM 0 HG22 VAL A 30 8.025 -0.653 13.553 1.00 0.00 H new ATOM 0 HG23 VAL A 30 7.847 -1.025 11.822 1.00 0.00 H new ATOM 422 N HIS A 31 4.507 2.264 11.261 1.00 0.00 N ATOM 423 CA HIS A 31 3.749 3.482 11.000 1.00 0.00 C ATOM 424 C HIS A 31 2.290 3.313 11.415 1.00 0.00 C ATOM 425 O HIS A 31 1.716 4.186 12.064 1.00 0.00 O ATOM 426 CB HIS A 31 3.831 3.852 9.519 1.00 0.00 C ATOM 427 CG HIS A 31 2.608 4.550 9.008 1.00 0.00 C ATOM 428 ND1 HIS A 31 2.530 5.918 8.858 1.00 0.00 N ATOM 429 CD2 HIS A 31 1.411 4.060 8.608 1.00 0.00 C ATOM 430 CE1 HIS A 31 1.337 6.240 8.391 1.00 0.00 C ATOM 431 NE2 HIS A 31 0.639 5.130 8.230 1.00 0.00 N ATOM 0 H HIS A 31 4.512 1.597 10.489 1.00 0.00 H new ATOM 0 HA HIS A 31 4.186 4.286 11.592 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.698 4.493 9.360 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.993 2.946 8.935 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.118 3.021 8.590 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.991 7.241 8.177 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -0.318 5.077 7.881 1.00 0.00 H new ATOM 439 N GLN A 32 1.699 2.185 11.034 1.00 0.00 N ATOM 440 CA GLN A 32 0.307 1.904 11.366 1.00 0.00 C ATOM 441 C GLN A 32 0.064 2.051 12.864 1.00 0.00 C ATOM 442 O GLN A 32 -1.080 2.112 13.314 1.00 0.00 O ATOM 443 CB GLN A 32 -0.072 0.493 10.911 1.00 0.00 C ATOM 444 CG GLN A 32 0.224 0.227 9.444 1.00 0.00 C ATOM 445 CD GLN A 32 -0.420 -1.050 8.942 1.00 0.00 C ATOM 446 OE1 GLN A 32 0.100 -2.146 9.154 1.00 0.00 O ATOM 447 NE2 GLN A 32 -1.559 -0.916 8.272 1.00 0.00 N ATOM 0 H GLN A 32 2.161 1.452 10.496 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.319 2.627 10.843 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.467 -0.233 11.519 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.135 0.335 11.093 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.131 1.067 8.847 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.303 0.167 9.300 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.955 0.012 8.119 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.038 -1.741 7.910 1.00 0.00 H new ATOM 456 N ARG A 33 1.147 2.106 13.632 1.00 0.00 N ATOM 457 CA ARG A 33 1.051 2.243 15.080 1.00 0.00 C ATOM 458 C ARG A 33 0.085 3.363 15.457 1.00 0.00 C ATOM 459 O ARG A 33 -0.642 3.261 16.445 1.00 0.00 O ATOM 460 CB ARG A 33 2.431 2.522 15.680 1.00 0.00 C ATOM 461 CG ARG A 33 3.413 1.375 15.509 1.00 0.00 C ATOM 462 CD ARG A 33 4.519 1.428 16.551 1.00 0.00 C ATOM 463 NE ARG A 33 5.523 2.440 16.233 1.00 0.00 N ATOM 464 CZ ARG A 33 6.772 2.403 16.683 1.00 0.00 C ATOM 465 NH1 ARG A 33 7.168 1.410 17.466 1.00 0.00 N ATOM 466 NH2 ARG A 33 7.627 3.361 16.350 1.00 0.00 N ATOM 0 H ARG A 33 2.101 2.058 13.275 1.00 0.00 H new ATOM 0 HA ARG A 33 0.669 1.305 15.484 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.846 3.416 15.215 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.319 2.738 16.743 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.883 0.426 15.588 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.850 1.414 14.511 1.00 0.00 H new ATOM 0 HD2 ARG A 33 4.086 1.641 17.528 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.998 0.451 16.621 1.00 0.00 H new ATOM 0 HE ARG A 33 5.250 3.218 15.632 1.00 0.00 H new ATOM 0 HH11 ARG A 33 6.513 0.672 17.724 1.00 0.00 H new ATOM 0 HH12 ARG A 33 8.128 1.384 17.810 1.00 0.00 H new ATOM 0 HH21 ARG A 33 7.325 4.127 15.748 1.00 0.00 H new ATOM 0 HH22 ARG A 33 8.586 3.332 16.696 1.00 0.00 H new ATOM 480 N ILE A 34 0.085 4.429 14.664 1.00 0.00 N ATOM 481 CA ILE A 34 -0.792 5.566 14.914 1.00 0.00 C ATOM 482 C ILE A 34 -2.251 5.200 14.668 1.00 0.00 C ATOM 483 O ILE A 34 -3.159 5.793 15.251 1.00 0.00 O ATOM 484 CB ILE A 34 -0.419 6.769 14.028 1.00 0.00 C ATOM 485 CG1 ILE A 34 -1.090 6.649 12.658 1.00 0.00 C ATOM 486 CG2 ILE A 34 1.091 6.869 13.877 1.00 0.00 C ATOM 487 CD1 ILE A 34 -0.495 5.565 11.787 1.00 0.00 C ATOM 0 H ILE A 34 0.682 4.529 13.843 1.00 0.00 H new ATOM 0 HA ILE A 34 -0.661 5.841 15.961 1.00 0.00 H new ATOM 0 HB ILE A 34 -0.777 7.679 14.509 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -2.152 6.449 12.799 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.012 7.604 12.139 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.338 7.724 13.248 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.547 6.997 14.859 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.472 5.958 13.416 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -1.019 5.537 10.832 1.00 0.00 H new ATOM 0 HD12 ILE A 34 0.561 5.775 11.615 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.597 4.601 12.285 1.00 0.00 H new ATOM 499 N HIS A 35 -2.471 4.216 13.800 1.00 0.00 N ATOM 500 CA HIS A 35 -3.821 3.768 13.478 1.00 0.00 C ATOM 501 C HIS A 35 -4.350 2.821 14.551 1.00 0.00 C ATOM 502 O HIS A 35 -5.556 2.599 14.658 1.00 0.00 O ATOM 503 CB HIS A 35 -3.839 3.075 12.115 1.00 0.00 C ATOM 504 CG HIS A 35 -3.499 3.986 10.976 1.00 0.00 C ATOM 505 ND1 HIS A 35 -4.101 5.212 10.787 1.00 0.00 N ATOM 506 CD2 HIS A 35 -2.613 3.843 9.962 1.00 0.00 C ATOM 507 CE1 HIS A 35 -3.600 5.784 9.706 1.00 0.00 C ATOM 508 NE2 HIS A 35 -2.695 4.974 9.187 1.00 0.00 N ATOM 0 H HIS A 35 -1.732 3.715 13.308 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.469 4.644 13.441 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -3.133 2.245 12.129 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -4.828 2.649 11.946 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.963 2.997 9.794 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -3.883 6.750 9.314 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -2.146 5.158 8.347 1.00 0.00 H new ATOM 516 N THR A 36 -3.439 2.265 15.343 1.00 0.00 N ATOM 517 CA THR A 36 -3.813 1.340 16.406 1.00 0.00 C ATOM 518 C THR A 36 -3.540 1.942 17.780 1.00 0.00 C ATOM 519 O THR A 36 -2.424 2.369 18.071 1.00 0.00 O ATOM 520 CB THR A 36 -3.053 0.006 16.283 1.00 0.00 C ATOM 521 OG1 THR A 36 -3.538 -0.925 17.257 1.00 0.00 O ATOM 522 CG2 THR A 36 -1.559 0.214 16.473 1.00 0.00 C ATOM 0 H THR A 36 -2.437 2.439 15.269 1.00 0.00 H new ATOM 0 HA THR A 36 -4.881 1.152 16.300 1.00 0.00 H new ATOM 0 HB THR A 36 -3.223 -0.393 15.283 1.00 0.00 H new ATOM 0 HG1 THR A 36 -3.051 -1.771 17.171 1.00 0.00 H new ATOM 0 HG21 THR A 36 -1.044 -0.742 16.382 1.00 0.00 H new ATOM 0 HG22 THR A 36 -1.188 0.900 15.712 1.00 0.00 H new ATOM 0 HG23 THR A 36 -1.373 0.633 17.462 1.00 0.00 H new