USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=10 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 151:sc= -4.03 USER MOD Set 1.2: A 18 CYS SG : rot -60:sc= -3.64! USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.82 K(o=-20,f=-23) USER MOD Set 1.4: A 32 GLN : amide:sc= 0.0161 X(o=-20,f=-20) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -10.4! C(o=-20!,f=-23!) 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+ -134:sc= 0 (180deg=-0.153) USER MOD Single : A 19 HIS : no HD1:sc= -0.529 X(o=-0.53,f=-0.12) 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= -0.0624 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 5.410 1.233 -3.601 1.00 0.00 N ATOM 103 CA LYS A 11 6.040 0.399 -2.584 1.00 0.00 C ATOM 104 C LYS A 11 5.258 -0.894 -2.381 1.00 0.00 C ATOM 105 O LYS A 11 4.033 -0.932 -2.498 1.00 0.00 O ATOM 106 CB LYS A 11 6.139 1.161 -1.261 1.00 0.00 C ATOM 107 CG LYS A 11 6.777 2.533 -1.395 1.00 0.00 C ATOM 108 CD LYS A 11 8.227 2.433 -1.838 1.00 0.00 C ATOM 109 CE LYS A 11 8.646 3.647 -2.653 1.00 0.00 C ATOM 110 NZ LYS A 11 10.110 3.903 -2.555 1.00 0.00 N ATOM 0 HA LYS A 11 7.043 0.146 -2.927 1.00 0.00 H new ATOM 0 HB2 LYS A 11 5.140 1.274 -0.841 1.00 0.00 H new ATOM 0 HB3 LYS A 11 6.718 0.568 -0.552 1.00 0.00 H new ATOM 0 HG2 LYS A 11 6.216 3.127 -2.116 1.00 0.00 H new ATOM 0 HG3 LYS A 11 6.723 3.055 -0.440 1.00 0.00 H new ATOM 0 HD2 LYS A 11 8.870 2.341 -0.963 1.00 0.00 H new ATOM 0 HD3 LYS A 11 8.366 1.529 -2.432 1.00 0.00 H new ATOM 0 HE2 LYS A 11 8.373 3.495 -3.697 1.00 0.00 H new ATOM 0 HE3 LYS A 11 8.100 4.524 -2.305 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 10.355 4.738 -3.124 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 10.367 4.073 -1.562 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 10.632 3.076 -2.911 1.00 0.00 H new ATOM 124 N PRO A 12 5.980 -1.980 -2.067 1.00 0.00 N ATOM 125 CA PRO A 12 5.373 -3.295 -1.839 1.00 0.00 C ATOM 126 C PRO A 12 4.561 -3.343 -0.549 1.00 0.00 C ATOM 127 O PRO A 12 3.850 -4.314 -0.287 1.00 0.00 O ATOM 128 CB PRO A 12 6.581 -4.231 -1.744 1.00 0.00 C ATOM 129 CG PRO A 12 7.703 -3.358 -1.301 1.00 0.00 C ATOM 130 CD PRO A 12 7.444 -2.008 -1.911 1.00 0.00 C ATOM 0 HA PRO A 12 4.670 -3.561 -2.628 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.402 -5.037 -1.033 1.00 0.00 H new ATOM 0 HB3 PRO A 12 6.798 -4.697 -2.705 1.00 0.00 H new ATOM 0 HG2 PRO A 12 7.741 -3.294 -0.214 1.00 0.00 H new ATOM 0 HG3 PRO A 12 8.662 -3.758 -1.631 1.00 0.00 H new ATOM 0 HD2 PRO A 12 7.795 -1.202 -1.267 1.00 0.00 H new ATOM 0 HD3 PRO A 12 7.952 -1.895 -2.869 1.00 0.00 H new ATOM 138 N TYR A 13 4.669 -2.289 0.252 1.00 0.00 N ATOM 139 CA TYR A 13 3.945 -2.211 1.515 1.00 0.00 C ATOM 140 C TYR A 13 3.309 -0.836 1.695 1.00 0.00 C ATOM 141 O TYR A 13 3.986 0.135 2.033 1.00 0.00 O ATOM 142 CB TYR A 13 4.886 -2.508 2.685 1.00 0.00 C ATOM 143 CG TYR A 13 5.726 -3.749 2.487 1.00 0.00 C ATOM 144 CD1 TYR A 13 5.225 -5.008 2.796 1.00 0.00 C ATOM 145 CD2 TYR A 13 7.020 -3.664 1.989 1.00 0.00 C ATOM 146 CE1 TYR A 13 5.989 -6.145 2.617 1.00 0.00 C ATOM 147 CE2 TYR A 13 7.791 -4.795 1.806 1.00 0.00 C ATOM 148 CZ TYR A 13 7.271 -6.033 2.122 1.00 0.00 C ATOM 149 OH TYR A 13 8.035 -7.163 1.941 1.00 0.00 O ATOM 0 H TYR A 13 5.251 -1.476 0.049 1.00 0.00 H new ATOM 0 HA TYR A 13 3.151 -2.958 1.497 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.546 -1.653 2.836 1.00 0.00 H new ATOM 0 HB3 TYR A 13 4.296 -2.620 3.595 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.221 -5.099 3.183 1.00 0.00 H new ATOM 0 HD2 TYR A 13 7.430 -2.696 1.741 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.585 -7.116 2.863 1.00 0.00 H new ATOM 0 HE2 TYR A 13 8.795 -4.711 1.418 1.00 0.00 H new ATOM 0 HH TYR A 13 8.912 -6.911 1.584 1.00 0.00 H new ATOM 159 N LYS A 14 2.002 -0.762 1.468 1.00 0.00 N ATOM 160 CA LYS A 14 1.271 0.492 1.606 1.00 0.00 C ATOM 161 C LYS A 14 0.131 0.349 2.610 1.00 0.00 C ATOM 162 O LYS A 14 -0.645 -0.605 2.552 1.00 0.00 O ATOM 163 CB LYS A 14 0.718 0.935 0.250 1.00 0.00 C ATOM 164 CG LYS A 14 -0.258 2.096 0.341 1.00 0.00 C ATOM 165 CD LYS A 14 -0.377 2.830 -0.983 1.00 0.00 C ATOM 166 CE LYS A 14 -1.444 2.209 -1.871 1.00 0.00 C ATOM 167 NZ LYS A 14 -0.896 1.106 -2.708 1.00 0.00 N ATOM 0 H LYS A 14 1.427 -1.556 1.187 1.00 0.00 H new ATOM 0 HA LYS A 14 1.963 1.249 1.974 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.548 1.219 -0.396 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.220 0.089 -0.224 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.238 1.726 0.642 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.072 2.790 1.114 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.619 3.877 -0.799 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.583 2.811 -1.498 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -2.255 1.826 -1.251 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.871 2.977 -2.516 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -1.229 1.215 -3.687 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.143 1.140 -2.690 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.219 0.192 -2.332 1.00 0.00 H new ATOM 181 N CYS A 15 0.035 1.304 3.529 1.00 0.00 N ATOM 182 CA CYS A 15 -1.010 1.286 4.545 1.00 0.00 C ATOM 183 C CYS A 15 -2.376 1.030 3.915 1.00 0.00 C ATOM 184 O CYS A 15 -2.595 1.326 2.740 1.00 0.00 O ATOM 185 CB CYS A 15 -1.029 2.610 5.311 1.00 0.00 C ATOM 186 SG CYS A 15 -1.464 2.445 7.072 1.00 0.00 S ATOM 0 H CYS A 15 0.669 2.101 3.591 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.792 0.475 5.240 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.047 3.077 5.233 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.741 3.283 4.834 1.00 0.00 H new ATOM 0 HG CYS A 15 -0.891 3.394 7.751 1.00 0.00 H new ATOM 191 N ASP A 16 -3.291 0.479 4.705 1.00 0.00 N ATOM 192 CA ASP A 16 -4.637 0.185 4.226 1.00 0.00 C ATOM 193 C ASP A 16 -5.664 1.090 4.899 1.00 0.00 C ATOM 194 O ASP A 16 -6.863 0.815 4.871 1.00 0.00 O ATOM 195 CB ASP A 16 -4.984 -1.282 4.486 1.00 0.00 C ATOM 196 CG ASP A 16 -4.367 -2.213 3.461 1.00 0.00 C ATOM 197 OD1 ASP A 16 -4.924 -2.326 2.349 1.00 0.00 O ATOM 198 OD2 ASP A 16 -3.325 -2.828 3.771 1.00 0.00 O ATOM 0 H ASP A 16 -3.126 0.227 5.679 1.00 0.00 H new ATOM 0 HA ASP A 16 -4.663 0.373 3.153 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -4.640 -1.563 5.481 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -6.067 -1.403 4.477 1.00 0.00 H new ATOM 203 N VAL A 17 -5.184 2.171 5.506 1.00 0.00 N ATOM 204 CA VAL A 17 -6.060 3.118 6.187 1.00 0.00 C ATOM 205 C VAL A 17 -5.805 4.543 5.711 1.00 0.00 C ATOM 206 O VAL A 17 -6.734 5.340 5.574 1.00 0.00 O ATOM 207 CB VAL A 17 -5.872 3.057 7.714 1.00 0.00 C ATOM 208 CG1 VAL A 17 -4.419 2.772 8.063 1.00 0.00 C ATOM 209 CG2 VAL A 17 -6.340 4.353 8.360 1.00 0.00 C ATOM 0 H VAL A 17 -4.194 2.413 5.540 1.00 0.00 H new ATOM 0 HA VAL A 17 -7.084 2.835 5.943 1.00 0.00 H new ATOM 0 HB VAL A 17 -6.481 2.242 8.105 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -4.306 2.733 9.146 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -4.122 1.816 7.632 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -3.786 3.563 7.661 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -6.200 4.293 9.439 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -5.760 5.187 7.965 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -7.396 4.509 8.139 1.00 0.00 H new ATOM 219 N CYS A 18 -4.539 4.859 5.459 1.00 0.00 N ATOM 220 CA CYS A 18 -4.159 6.189 4.997 1.00 0.00 C ATOM 221 C CYS A 18 -3.469 6.117 3.638 1.00 0.00 C ATOM 222 O CYS A 18 -3.157 7.143 3.033 1.00 0.00 O ATOM 223 CB CYS A 18 -3.236 6.861 6.015 1.00 0.00 C ATOM 224 SG CYS A 18 -1.548 6.176 6.054 1.00 0.00 S ATOM 0 H CYS A 18 -3.758 4.212 5.567 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.067 6.783 4.892 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.179 7.926 5.790 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.678 6.767 7.007 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.599 4.914 6.362 1.00 0.00 H new ATOM 229 N HIS A 19 -3.233 4.897 3.164 1.00 0.00 N ATOM 230 CA HIS A 19 -2.580 4.691 1.876 1.00 0.00 C ATOM 231 C HIS A 19 -1.151 5.223 1.900 1.00 0.00 C ATOM 232 O HIS A 19 -0.760 6.020 1.046 1.00 0.00 O ATOM 233 CB HIS A 19 -3.374 5.375 0.763 1.00 0.00 C ATOM 234 CG HIS A 19 -4.757 4.827 0.589 1.00 0.00 C ATOM 235 ND1 HIS A 19 -5.476 4.954 -0.581 1.00 0.00 N ATOM 236 CD2 HIS A 19 -5.553 4.144 1.445 1.00 0.00 C ATOM 237 CE1 HIS A 19 -6.654 4.376 -0.436 1.00 0.00 C ATOM 238 NE2 HIS A 19 -6.726 3.876 0.784 1.00 0.00 N ATOM 0 H HIS A 19 -3.484 4.037 3.652 1.00 0.00 H new ATOM 0 HA HIS A 19 -2.546 3.619 1.681 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -3.439 6.442 0.978 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -2.830 5.271 -0.176 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -5.310 3.862 2.459 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -7.428 4.321 -1.188 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -7.524 3.372 1.172 1.00 0.00 H new ATOM 246 N LYS A 20 -0.375 4.780 2.883 1.00 0.00 N ATOM 247 CA LYS A 20 1.011 5.211 3.019 1.00 0.00 C ATOM 248 C LYS A 20 1.967 4.136 2.510 1.00 0.00 C ATOM 249 O LYS A 20 2.133 3.092 3.140 1.00 0.00 O ATOM 250 CB LYS A 20 1.324 5.537 4.481 1.00 0.00 C ATOM 251 CG LYS A 20 1.067 6.988 4.849 1.00 0.00 C ATOM 252 CD LYS A 20 2.250 7.872 4.491 1.00 0.00 C ATOM 253 CE LYS A 20 3.416 7.655 5.443 1.00 0.00 C ATOM 254 NZ LYS A 20 4.589 8.499 5.084 1.00 0.00 N ATOM 0 H LYS A 20 -0.683 4.122 3.598 1.00 0.00 H new ATOM 0 HA LYS A 20 1.148 6.109 2.416 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.722 4.896 5.124 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.369 5.299 4.682 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.176 7.343 4.331 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.866 7.063 5.918 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.568 7.660 3.470 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.946 8.918 4.519 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.101 7.885 6.461 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.706 6.604 5.428 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.363 8.322 5.756 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.905 8.262 4.122 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.319 9.503 5.123 1.00 0.00 H new ATOM 268 N SER A 21 2.593 4.401 1.368 1.00 0.00 N ATOM 269 CA SER A 21 3.531 3.455 0.774 1.00 0.00 C ATOM 270 C SER A 21 4.769 3.294 1.652 1.00 0.00 C ATOM 271 O SER A 21 5.173 4.223 2.352 1.00 0.00 O ATOM 272 CB SER A 21 3.941 3.921 -0.624 1.00 0.00 C ATOM 273 OG SER A 21 4.792 5.052 -0.556 1.00 0.00 O ATOM 0 H SER A 21 2.468 5.262 0.836 1.00 0.00 H new ATOM 0 HA SER A 21 3.034 2.488 0.696 1.00 0.00 H new ATOM 0 HB2 SER A 21 4.449 3.110 -1.146 1.00 0.00 H new ATOM 0 HB3 SER A 21 3.051 4.166 -1.204 1.00 0.00 H new ATOM 0 HG SER A 21 5.041 5.329 -1.462 1.00 0.00 H new ATOM 279 N PHE A 22 5.367 2.108 1.608 1.00 0.00 N ATOM 280 CA PHE A 22 6.558 1.823 2.400 1.00 0.00 C ATOM 281 C PHE A 22 7.436 0.785 1.706 1.00 0.00 C ATOM 282 O PHE A 22 7.100 -0.398 1.663 1.00 0.00 O ATOM 283 CB PHE A 22 6.164 1.326 3.792 1.00 0.00 C ATOM 284 CG PHE A 22 5.436 2.352 4.612 1.00 0.00 C ATOM 285 CD1 PHE A 22 6.136 3.297 5.345 1.00 0.00 C ATOM 286 CD2 PHE A 22 4.051 2.373 4.649 1.00 0.00 C ATOM 287 CE1 PHE A 22 5.469 4.244 6.099 1.00 0.00 C ATOM 288 CE2 PHE A 22 3.379 3.317 5.402 1.00 0.00 C ATOM 289 CZ PHE A 22 4.089 4.253 6.129 1.00 0.00 C ATOM 0 H PHE A 22 5.047 1.329 1.033 1.00 0.00 H new ATOM 0 HA PHE A 22 7.128 2.747 2.500 1.00 0.00 H new ATOM 0 HB2 PHE A 22 5.534 0.442 3.689 1.00 0.00 H new ATOM 0 HB3 PHE A 22 7.062 1.017 4.326 1.00 0.00 H new ATOM 0 HD1 PHE A 22 7.216 3.293 5.327 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.491 1.644 4.083 1.00 0.00 H new ATOM 0 HE1 PHE A 22 6.027 4.976 6.664 1.00 0.00 H new ATOM 0 HE2 PHE A 22 2.299 3.323 5.422 1.00 0.00 H new ATOM 0 HZ PHE A 22 3.565 4.990 6.720 1.00 0.00 H new ATOM 299 N ARG A 23 8.562 1.238 1.165 1.00 0.00 N ATOM 300 CA ARG A 23 9.487 0.351 0.471 1.00 0.00 C ATOM 301 C ARG A 23 9.684 -0.946 1.251 1.00 0.00 C ATOM 302 O ARG A 23 9.881 -2.011 0.665 1.00 0.00 O ATOM 303 CB ARG A 23 10.835 1.044 0.266 1.00 0.00 C ATOM 304 CG ARG A 23 11.914 0.128 -0.289 1.00 0.00 C ATOM 305 CD ARG A 23 13.021 0.918 -0.968 1.00 0.00 C ATOM 306 NE ARG A 23 13.686 1.834 -0.045 1.00 0.00 N ATOM 307 CZ ARG A 23 14.853 2.415 -0.299 1.00 0.00 C ATOM 308 NH1 ARG A 23 15.480 2.178 -1.443 1.00 0.00 N ATOM 309 NH2 ARG A 23 15.394 3.237 0.591 1.00 0.00 N ATOM 0 H ARG A 23 8.856 2.214 1.194 1.00 0.00 H new ATOM 0 HA ARG A 23 9.059 0.109 -0.502 1.00 0.00 H new ATOM 0 HB2 ARG A 23 10.701 1.886 -0.413 1.00 0.00 H new ATOM 0 HB3 ARG A 23 11.172 1.453 1.219 1.00 0.00 H new ATOM 0 HG2 ARG A 23 12.336 -0.470 0.519 1.00 0.00 H new ATOM 0 HG3 ARG A 23 11.471 -0.567 -1.003 1.00 0.00 H new ATOM 0 HD2 ARG A 23 13.755 0.228 -1.386 1.00 0.00 H new ATOM 0 HD3 ARG A 23 12.604 1.483 -1.802 1.00 0.00 H new ATOM 0 HE ARG A 23 13.229 2.039 0.844 1.00 0.00 H new ATOM 0 HH11 ARG A 23 15.066 1.548 -2.130 1.00 0.00 H new ATOM 0 HH12 ARG A 23 16.376 2.625 -1.636 1.00 0.00 H new ATOM 0 HH21 ARG A 23 14.914 3.423 1.471 1.00 0.00 H new ATOM 0 HH22 ARG A 23 16.290 3.683 0.395 1.00 0.00 H new ATOM 323 N TYR A 24 9.630 -0.848 2.575 1.00 0.00 N ATOM 324 CA TYR A 24 9.805 -2.012 3.435 1.00 0.00 C ATOM 325 C TYR A 24 8.529 -2.308 4.218 1.00 0.00 C ATOM 326 O TYR A 24 7.760 -1.403 4.538 1.00 0.00 O ATOM 327 CB TYR A 24 10.969 -1.788 4.402 1.00 0.00 C ATOM 328 CG TYR A 24 12.305 -1.625 3.713 1.00 0.00 C ATOM 329 CD1 TYR A 24 12.597 -0.481 2.980 1.00 0.00 C ATOM 330 CD2 TYR A 24 13.277 -2.615 3.796 1.00 0.00 C ATOM 331 CE1 TYR A 24 13.816 -0.329 2.349 1.00 0.00 C ATOM 332 CE2 TYR A 24 14.499 -2.471 3.170 1.00 0.00 C ATOM 333 CZ TYR A 24 14.764 -1.326 2.447 1.00 0.00 C ATOM 334 OH TYR A 24 15.980 -1.178 1.821 1.00 0.00 O ATOM 0 H TYR A 24 9.466 0.026 3.076 1.00 0.00 H new ATOM 0 HA TYR A 24 10.028 -2.870 2.801 1.00 0.00 H new ATOM 0 HB2 TYR A 24 10.767 -0.900 5.001 1.00 0.00 H new ATOM 0 HB3 TYR A 24 11.025 -2.631 5.091 1.00 0.00 H new ATOM 0 HD1 TYR A 24 11.858 0.303 2.902 1.00 0.00 H new ATOM 0 HD2 TYR A 24 13.073 -3.513 4.360 1.00 0.00 H new ATOM 0 HE1 TYR A 24 14.026 0.566 1.782 1.00 0.00 H new ATOM 0 HE2 TYR A 24 15.243 -3.250 3.246 1.00 0.00 H new ATOM 0 HH TYR A 24 16.533 -1.969 1.990 1.00 0.00 H new ATOM 344 N GLY A 25 8.312 -3.584 4.522 1.00 0.00 N ATOM 345 CA GLY A 25 7.129 -3.979 5.265 1.00 0.00 C ATOM 346 C GLY A 25 7.197 -3.568 6.723 1.00 0.00 C ATOM 347 O GLY A 25 6.181 -3.218 7.324 1.00 0.00 O ATOM 0 H GLY A 25 8.934 -4.351 4.267 1.00 0.00 H new ATOM 0 HA2 GLY A 25 6.248 -3.531 4.805 1.00 0.00 H new ATOM 0 HA3 GLY A 25 7.007 -5.060 5.201 1.00 0.00 H new ATOM 351 N SER A 26 8.396 -3.613 7.294 1.00 0.00 N ATOM 352 CA SER A 26 8.591 -3.248 8.692 1.00 0.00 C ATOM 353 C SER A 26 8.203 -1.792 8.933 1.00 0.00 C ATOM 354 O SER A 26 7.576 -1.463 9.940 1.00 0.00 O ATOM 355 CB SER A 26 10.047 -3.474 9.102 1.00 0.00 C ATOM 356 OG SER A 26 10.894 -2.483 8.546 1.00 0.00 O ATOM 0 H SER A 26 9.247 -3.899 6.810 1.00 0.00 H new ATOM 0 HA SER A 26 7.947 -3.883 9.300 1.00 0.00 H new ATOM 0 HB2 SER A 26 10.129 -3.458 10.189 1.00 0.00 H new ATOM 0 HB3 SER A 26 10.372 -4.461 8.772 1.00 0.00 H new ATOM 0 HG SER A 26 11.819 -2.649 8.825 1.00 0.00 H new ATOM 362 N SER A 27 8.582 -0.923 8.000 1.00 0.00 N ATOM 363 CA SER A 27 8.278 0.499 8.111 1.00 0.00 C ATOM 364 C SER A 27 6.771 0.727 8.193 1.00 0.00 C ATOM 365 O SER A 27 6.290 1.466 9.053 1.00 0.00 O ATOM 366 CB SER A 27 8.856 1.260 6.917 1.00 0.00 C ATOM 367 OG SER A 27 10.252 1.044 6.803 1.00 0.00 O ATOM 0 H SER A 27 9.100 -1.179 7.159 1.00 0.00 H new ATOM 0 HA SER A 27 8.735 0.873 9.027 1.00 0.00 H new ATOM 0 HB2 SER A 27 8.359 0.939 6.002 1.00 0.00 H new ATOM 0 HB3 SER A 27 8.658 2.326 7.030 1.00 0.00 H new ATOM 0 HG SER A 27 10.598 1.540 6.031 1.00 0.00 H new ATOM 373 N LEU A 28 6.033 0.088 7.293 1.00 0.00 N ATOM 374 CA LEU A 28 4.580 0.221 7.262 1.00 0.00 C ATOM 375 C LEU A 28 3.981 -0.033 8.641 1.00 0.00 C ATOM 376 O LEU A 28 3.350 0.847 9.228 1.00 0.00 O ATOM 377 CB LEU A 28 3.981 -0.753 6.246 1.00 0.00 C ATOM 378 CG LEU A 28 2.472 -0.980 6.343 1.00 0.00 C ATOM 379 CD1 LEU A 28 1.720 0.318 6.099 1.00 0.00 C ATOM 380 CD2 LEU A 28 2.029 -2.050 5.355 1.00 0.00 C ATOM 0 H LEU A 28 6.416 -0.527 6.575 1.00 0.00 H new ATOM 0 HA LEU A 28 4.339 1.241 6.964 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.210 -0.388 5.245 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.481 -1.715 6.357 1.00 0.00 H new ATOM 0 HG LEU A 28 2.240 -1.326 7.350 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.648 0.137 6.172 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.015 1.055 6.846 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.957 0.694 5.104 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.952 -2.198 5.438 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.275 -1.733 4.341 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.542 -2.985 5.577 1.00 0.00 H new ATOM 392 N THR A 29 4.183 -1.242 9.156 1.00 0.00 N ATOM 393 CA THR A 29 3.664 -1.612 10.466 1.00 0.00 C ATOM 394 C THR A 29 4.038 -0.575 11.519 1.00 0.00 C ATOM 395 O THR A 29 3.172 -0.025 12.199 1.00 0.00 O ATOM 396 CB THR A 29 4.190 -2.990 10.910 1.00 0.00 C ATOM 397 OG1 THR A 29 3.773 -3.997 9.981 1.00 0.00 O ATOM 398 CG2 THR A 29 3.686 -3.339 12.303 1.00 0.00 C ATOM 0 H THR A 29 4.703 -1.982 8.685 1.00 0.00 H new ATOM 0 HA THR A 29 2.579 -1.658 10.374 1.00 0.00 H new ATOM 0 HB THR A 29 5.279 -2.947 10.934 1.00 0.00 H new ATOM 0 HG1 THR A 29 4.113 -4.870 10.270 1.00 0.00 H new ATOM 0 HG21 THR A 29 4.071 -4.316 12.595 1.00 0.00 H new ATOM 0 HG22 THR A 29 4.030 -2.587 13.013 1.00 0.00 H new ATOM 0 HG23 THR A 29 2.596 -3.364 12.300 1.00 0.00 H new ATOM 406 N VAL A 30 5.335 -0.311 11.648 1.00 0.00 N ATOM 407 CA VAL A 30 5.824 0.662 12.617 1.00 0.00 C ATOM 408 C VAL A 30 5.096 1.994 12.474 1.00 0.00 C ATOM 409 O VAL A 30 5.086 2.811 13.395 1.00 0.00 O ATOM 410 CB VAL A 30 7.338 0.898 12.461 1.00 0.00 C ATOM 411 CG1 VAL A 30 7.822 1.941 13.457 1.00 0.00 C ATOM 412 CG2 VAL A 30 8.100 -0.407 12.631 1.00 0.00 C ATOM 0 H VAL A 30 6.065 -0.758 11.093 1.00 0.00 H new ATOM 0 HA VAL A 30 5.628 0.249 13.606 1.00 0.00 H new ATOM 0 HB VAL A 30 7.528 1.275 11.456 1.00 0.00 H new ATOM 0 HG11 VAL A 30 8.894 2.094 13.332 1.00 0.00 H new ATOM 0 HG12 VAL A 30 7.298 2.881 13.283 1.00 0.00 H new ATOM 0 HG13 VAL A 30 7.621 1.596 14.471 1.00 0.00 H new ATOM 0 HG21 VAL A 30 9.168 -0.222 12.518 1.00 0.00 H new ATOM 0 HG22 VAL A 30 7.906 -0.815 13.623 1.00 0.00 H new ATOM 0 HG23 VAL A 30 7.773 -1.120 11.875 1.00 0.00 H new ATOM 422 N HIS A 31 4.486 2.206 11.312 1.00 0.00 N ATOM 423 CA HIS A 31 3.753 3.440 11.048 1.00 0.00 C ATOM 424 C HIS A 31 2.282 3.289 11.424 1.00 0.00 C ATOM 425 O HIS A 31 1.688 4.191 12.014 1.00 0.00 O ATOM 426 CB HIS A 31 3.878 3.826 9.574 1.00 0.00 C ATOM 427 CG HIS A 31 2.686 4.563 9.045 1.00 0.00 C ATOM 428 ND1 HIS A 31 2.652 5.934 8.901 1.00 0.00 N ATOM 429 CD2 HIS A 31 1.482 4.112 8.622 1.00 0.00 C ATOM 430 CE1 HIS A 31 1.478 6.294 8.415 1.00 0.00 C ATOM 431 NE2 HIS A 31 0.749 5.207 8.236 1.00 0.00 N ATOM 0 H HIS A 31 4.484 1.540 10.539 1.00 0.00 H new ATOM 0 HA HIS A 31 4.187 4.230 11.661 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.765 4.445 9.443 1.00 0.00 H new ATOM 0 HB3 HIS A 31 4.029 2.923 8.982 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.158 3.082 8.593 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.167 7.306 8.200 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -0.203 5.185 7.871 1.00 0.00 H new ATOM 439 N GLN A 32 1.702 2.144 11.078 1.00 0.00 N ATOM 440 CA GLN A 32 0.300 1.877 11.378 1.00 0.00 C ATOM 441 C GLN A 32 0.019 2.056 12.866 1.00 0.00 C ATOM 442 O GLN A 32 -1.137 2.110 13.287 1.00 0.00 O ATOM 443 CB GLN A 32 -0.075 0.460 10.942 1.00 0.00 C ATOM 444 CG GLN A 32 0.227 0.173 9.480 1.00 0.00 C ATOM 445 CD GLN A 32 -0.469 -1.075 8.974 1.00 0.00 C ATOM 446 OE1 GLN A 32 0.034 -2.188 9.131 1.00 0.00 O ATOM 447 NE2 GLN A 32 -1.635 -0.897 8.364 1.00 0.00 N ATOM 0 H GLN A 32 2.181 1.387 10.590 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.308 2.592 10.824 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.463 -0.256 11.563 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.138 0.303 11.122 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.080 1.026 8.875 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.304 0.062 9.350 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.015 0.043 8.255 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.150 -1.700 8.004 1.00 0.00 H new ATOM 456 N ARG A 33 1.083 2.146 13.658 1.00 0.00 N ATOM 457 CA ARG A 33 0.949 2.317 15.100 1.00 0.00 C ATOM 458 C ARG A 33 -0.027 3.443 15.426 1.00 0.00 C ATOM 459 O ARG A 33 -0.808 3.345 16.373 1.00 0.00 O ATOM 460 CB ARG A 33 2.313 2.611 15.728 1.00 0.00 C ATOM 461 CG ARG A 33 3.253 1.417 15.731 1.00 0.00 C ATOM 462 CD ARG A 33 4.270 1.511 16.857 1.00 0.00 C ATOM 463 NE ARG A 33 3.787 0.883 18.084 1.00 0.00 N ATOM 464 CZ ARG A 33 4.226 1.203 19.296 1.00 0.00 C ATOM 465 NH1 ARG A 33 5.153 2.140 19.443 1.00 0.00 N ATOM 466 NH2 ARG A 33 3.738 0.587 20.365 1.00 0.00 N ATOM 0 H ARG A 33 2.046 2.103 13.326 1.00 0.00 H new ATOM 0 HA ARG A 33 0.557 1.389 15.516 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.784 3.432 15.186 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.166 2.949 16.754 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.676 0.498 15.837 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.772 1.359 14.774 1.00 0.00 H new ATOM 0 HD2 ARG A 33 5.199 1.033 16.547 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.499 2.559 17.052 1.00 0.00 H new ATOM 0 HE ARG A 33 3.073 0.159 18.006 1.00 0.00 H new ATOM 0 HH11 ARG A 33 5.531 2.617 18.624 1.00 0.00 H new ATOM 0 HH12 ARG A 33 5.488 2.384 20.375 1.00 0.00 H new ATOM 0 HH21 ARG A 33 3.024 -0.134 20.257 1.00 0.00 H new ATOM 0 HH22 ARG A 33 4.076 0.834 21.295 1.00 0.00 H new ATOM 480 N ILE A 34 0.024 4.511 14.636 1.00 0.00 N ATOM 481 CA ILE A 34 -0.856 5.654 14.841 1.00 0.00 C ATOM 482 C ILE A 34 -2.301 5.302 14.508 1.00 0.00 C ATOM 483 O ILE A 34 -3.235 5.945 14.989 1.00 0.00 O ATOM 484 CB ILE A 34 -0.422 6.859 13.985 1.00 0.00 C ATOM 485 CG1 ILE A 34 -1.039 6.768 12.588 1.00 0.00 C ATOM 486 CG2 ILE A 34 1.095 6.927 13.896 1.00 0.00 C ATOM 487 CD1 ILE A 34 -0.478 5.639 11.752 1.00 0.00 C ATOM 0 H ILE A 34 0.665 4.608 13.849 1.00 0.00 H new ATOM 0 HA ILE A 34 -0.784 5.923 15.895 1.00 0.00 H new ATOM 0 HB ILE A 34 -0.780 7.772 14.461 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -2.117 6.638 12.684 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -0.877 7.711 12.066 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.386 7.784 13.288 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.514 7.033 14.897 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.474 6.013 13.439 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -0.961 5.635 10.775 1.00 0.00 H new ATOM 0 HD12 ILE A 34 0.596 5.779 11.625 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.664 4.689 12.252 1.00 0.00 H new ATOM 499 N HIS A 35 -2.480 4.276 13.682 1.00 0.00 N ATOM 500 CA HIS A 35 -3.813 3.836 13.286 1.00 0.00 C ATOM 501 C HIS A 35 -4.409 2.899 14.332 1.00 0.00 C ATOM 502 O HIS A 35 -5.611 2.632 14.330 1.00 0.00 O ATOM 503 CB HIS A 35 -3.759 3.135 11.928 1.00 0.00 C ATOM 504 CG HIS A 35 -3.373 4.042 10.801 1.00 0.00 C ATOM 505 ND1 HIS A 35 -3.935 5.287 10.611 1.00 0.00 N ATOM 506 CD2 HIS A 35 -2.475 3.880 9.802 1.00 0.00 C ATOM 507 CE1 HIS A 35 -3.400 5.851 9.543 1.00 0.00 C ATOM 508 NE2 HIS A 35 -2.510 5.018 9.034 1.00 0.00 N ATOM 0 H HIS A 35 -1.719 3.734 13.274 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.451 4.716 13.207 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -3.047 2.312 11.981 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -4.735 2.699 11.714 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.847 3.016 9.639 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -3.648 6.827 9.152 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -1.941 5.192 8.205 1.00 0.00 H new ATOM 516 N THR A 36 -3.560 2.401 15.226 1.00 0.00 N ATOM 517 CA THR A 36 -4.002 1.492 16.276 1.00 0.00 C ATOM 518 C THR A 36 -3.617 2.016 17.655 1.00 0.00 C ATOM 519 O THR A 36 -2.435 2.149 17.972 1.00 0.00 O ATOM 520 CB THR A 36 -3.404 0.085 16.090 1.00 0.00 C ATOM 521 OG1 THR A 36 -3.914 -0.801 17.093 1.00 0.00 O ATOM 522 CG2 THR A 36 -1.886 0.127 16.167 1.00 0.00 C ATOM 0 H THR A 36 -2.562 2.612 15.244 1.00 0.00 H new ATOM 0 HA THR A 36 -5.088 1.430 16.203 1.00 0.00 H new ATOM 0 HB THR A 36 -3.691 -0.280 15.104 1.00 0.00 H new ATOM 0 HG1 THR A 36 -3.530 -1.694 16.967 1.00 0.00 H new ATOM 0 HG21 THR A 36 -1.487 -0.878 16.033 1.00 0.00 H new ATOM 0 HG22 THR A 36 -1.500 0.778 15.383 1.00 0.00 H new ATOM 0 HG23 THR A 36 -1.582 0.511 17.141 1.00 0.00 H new