USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 206 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 30:sc= -0.719 USER MOD Set 1.2: A 18 CYS SG : rot -48:sc= 0.27 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.39 K(o=-2.1,f=-4.9) USER MOD Set 1.4: A 32 GLN : amide:sc= 0 X(o=-2.1,f=-2.3) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -0.247 X(o=-2.1,f=-1.9) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00575) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -2.2! C(o=-2.2!,f=-5!) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot -115:sc= 1.12 USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -10.001 -0.511 -5.347 1.00 0.00 N ATOM 125 CA PRO A 12 -9.871 -0.523 -6.807 1.00 0.00 C ATOM 126 C PRO A 12 -8.563 0.105 -7.277 1.00 0.00 C ATOM 127 O PRO A 12 -8.114 -0.138 -8.398 1.00 0.00 O ATOM 128 CB PRO A 12 -11.065 0.313 -7.276 1.00 0.00 C ATOM 129 CG PRO A 12 -11.374 1.210 -6.127 1.00 0.00 C ATOM 130 CD PRO A 12 -11.040 0.425 -4.888 1.00 0.00 C ATOM 0 HA PRO A 12 -9.860 -1.537 -7.207 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.820 0.886 -8.171 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.917 -0.319 -7.525 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.787 2.127 -6.178 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -12.424 1.503 -6.132 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -10.675 1.071 -4.089 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -11.911 -0.101 -4.499 1.00 0.00 H new ATOM 138 N TYR A 13 -7.957 0.913 -6.415 1.00 0.00 N ATOM 139 CA TYR A 13 -6.701 1.577 -6.744 1.00 0.00 C ATOM 140 C TYR A 13 -5.517 0.839 -6.127 1.00 0.00 C ATOM 141 O TYR A 13 -5.560 0.437 -4.964 1.00 0.00 O ATOM 142 CB TYR A 13 -6.723 3.027 -6.256 1.00 0.00 C ATOM 143 CG TYR A 13 -7.986 3.771 -6.628 1.00 0.00 C ATOM 144 CD1 TYR A 13 -9.110 3.724 -5.812 1.00 0.00 C ATOM 145 CD2 TYR A 13 -8.055 4.521 -7.795 1.00 0.00 C ATOM 146 CE1 TYR A 13 -10.265 4.402 -6.148 1.00 0.00 C ATOM 147 CE2 TYR A 13 -9.206 5.203 -8.139 1.00 0.00 C ATOM 148 CZ TYR A 13 -10.308 5.141 -7.312 1.00 0.00 C ATOM 149 OH TYR A 13 -11.457 5.818 -7.652 1.00 0.00 O ATOM 0 H TYR A 13 -8.315 1.124 -5.483 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.587 1.567 -7.828 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.610 3.039 -5.172 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.864 3.555 -6.672 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -9.080 3.147 -4.899 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -7.194 4.572 -8.445 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -11.130 4.354 -5.503 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -9.243 5.781 -9.050 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.320 6.290 -8.500 1.00 0.00 H new ATOM 159 N ILE A 14 -4.460 0.667 -6.914 1.00 0.00 N ATOM 160 CA ILE A 14 -3.263 -0.021 -6.446 1.00 0.00 C ATOM 161 C ILE A 14 -2.005 0.596 -7.048 1.00 0.00 C ATOM 162 O ILE A 14 -1.859 0.671 -8.268 1.00 0.00 O ATOM 163 CB ILE A 14 -3.303 -1.521 -6.793 1.00 0.00 C ATOM 164 CG1 ILE A 14 -4.537 -2.177 -6.171 1.00 0.00 C ATOM 165 CG2 ILE A 14 -2.033 -2.209 -6.315 1.00 0.00 C ATOM 166 CD1 ILE A 14 -4.777 -3.591 -6.654 1.00 0.00 C ATOM 0 H ILE A 14 -4.408 0.995 -7.879 1.00 0.00 H new ATOM 0 HA ILE A 14 -3.237 0.091 -5.362 1.00 0.00 H new ATOM 0 HB ILE A 14 -3.365 -1.627 -7.876 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -4.426 -2.186 -5.087 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -5.414 -1.570 -6.397 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -2.076 -3.268 -6.567 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -1.169 -1.755 -6.800 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -1.943 -2.097 -5.235 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -5.668 -3.994 -6.172 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -4.920 -3.587 -7.735 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -3.917 -4.212 -6.404 1.00 0.00 H new ATOM 178 N CYS A 15 -1.096 1.035 -6.183 1.00 0.00 N ATOM 179 CA CYS A 15 0.152 1.643 -6.628 1.00 0.00 C ATOM 180 C CYS A 15 1.029 0.623 -7.347 1.00 0.00 C ATOM 181 O CYS A 15 1.649 -0.233 -6.716 1.00 0.00 O ATOM 182 CB CYS A 15 0.909 2.233 -5.436 1.00 0.00 C ATOM 183 SG CYS A 15 2.437 3.114 -5.888 1.00 0.00 S ATOM 0 H CYS A 15 -1.201 0.981 -5.170 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.092 2.443 -7.328 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.250 2.920 -4.905 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.157 1.429 -4.743 1.00 0.00 H new ATOM 0 HG CYS A 15 2.308 3.625 -7.076 1.00 0.00 H new ATOM 188 N ALA A 16 1.075 0.720 -8.672 1.00 0.00 N ATOM 189 CA ALA A 16 1.877 -0.193 -9.477 1.00 0.00 C ATOM 190 C ALA A 16 3.365 0.000 -9.207 1.00 0.00 C ATOM 191 O ALA A 16 4.118 -0.969 -9.113 1.00 0.00 O ATOM 192 CB ALA A 16 1.577 0.006 -10.956 1.00 0.00 C ATOM 0 H ALA A 16 0.566 1.421 -9.210 1.00 0.00 H new ATOM 0 HA ALA A 16 1.613 -1.213 -9.197 1.00 0.00 H new ATOM 0 HB1 ALA A 16 2.183 -0.682 -11.546 1.00 0.00 H new ATOM 0 HB2 ALA A 16 0.521 -0.189 -11.142 1.00 0.00 H new ATOM 0 HB3 ALA A 16 1.812 1.032 -11.240 1.00 0.00 H new ATOM 198 N GLU A 17 3.782 1.256 -9.083 1.00 0.00 N ATOM 199 CA GLU A 17 5.181 1.575 -8.825 1.00 0.00 C ATOM 200 C GLU A 17 5.819 0.528 -7.916 1.00 0.00 C ATOM 201 O GLU A 17 6.833 -0.078 -8.263 1.00 0.00 O ATOM 202 CB GLU A 17 5.303 2.961 -8.189 1.00 0.00 C ATOM 203 CG GLU A 17 5.323 4.095 -9.200 1.00 0.00 C ATOM 204 CD GLU A 17 6.048 5.323 -8.685 1.00 0.00 C ATOM 205 OE1 GLU A 17 7.264 5.226 -8.419 1.00 0.00 O ATOM 206 OE2 GLU A 17 5.399 6.381 -8.547 1.00 0.00 O ATOM 0 H GLU A 17 3.171 2.069 -9.157 1.00 0.00 H new ATOM 0 HA GLU A 17 5.709 1.574 -9.779 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.469 3.111 -7.503 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.216 3.000 -7.594 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.804 3.752 -10.116 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.299 4.364 -9.459 1.00 0.00 H new ATOM 213 N CYS A 18 5.216 0.320 -6.750 1.00 0.00 N ATOM 214 CA CYS A 18 5.724 -0.652 -5.789 1.00 0.00 C ATOM 215 C CYS A 18 4.773 -1.839 -5.663 1.00 0.00 C ATOM 216 O CYS A 18 5.190 -2.994 -5.742 1.00 0.00 O ATOM 217 CB CYS A 18 5.920 0.006 -4.422 1.00 0.00 C ATOM 218 SG CYS A 18 4.437 0.848 -3.782 1.00 0.00 S ATOM 0 H CYS A 18 4.375 0.812 -6.448 1.00 0.00 H new ATOM 0 HA CYS A 18 6.686 -1.016 -6.151 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.230 -0.755 -3.706 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.733 0.728 -4.492 1.00 0.00 H new ATOM 0 HG CYS A 18 3.931 1.602 -4.712 1.00 0.00 H new ATOM 223 N GLY A 19 3.491 -1.545 -5.466 1.00 0.00 N ATOM 224 CA GLY A 19 2.501 -2.598 -5.332 1.00 0.00 C ATOM 225 C GLY A 19 1.643 -2.432 -4.093 1.00 0.00 C ATOM 226 O GLY A 19 1.409 -3.391 -3.357 1.00 0.00 O ATOM 0 H GLY A 19 3.121 -0.597 -5.397 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.862 -2.606 -6.215 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.005 -3.564 -5.295 1.00 0.00 H new ATOM 230 N LYS A 20 1.172 -1.212 -3.861 1.00 0.00 N ATOM 231 CA LYS A 20 0.335 -0.922 -2.703 1.00 0.00 C ATOM 232 C LYS A 20 -1.137 -0.856 -3.098 1.00 0.00 C ATOM 233 O LYS A 20 -1.467 -0.660 -4.268 1.00 0.00 O ATOM 234 CB LYS A 20 0.760 0.400 -2.058 1.00 0.00 C ATOM 235 CG LYS A 20 0.514 0.453 -0.560 1.00 0.00 C ATOM 236 CD LYS A 20 1.703 -0.083 0.219 1.00 0.00 C ATOM 237 CE LYS A 20 1.429 -0.093 1.716 1.00 0.00 C ATOM 238 NZ LYS A 20 0.500 -1.191 2.102 1.00 0.00 N ATOM 0 H LYS A 20 1.356 -0.407 -4.460 1.00 0.00 H new ATOM 0 HA LYS A 20 0.464 -1.729 -1.982 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.821 0.564 -2.250 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.220 1.218 -2.536 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.314 1.481 -0.259 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.375 -0.129 -0.315 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.934 -1.094 -0.117 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.581 0.529 0.013 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.369 -0.205 2.257 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.003 0.865 2.014 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.365 -1.185 3.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.417 -1.051 1.632 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.902 -2.105 1.811 1.00 0.00 H new ATOM 252 N ALA A 21 -2.017 -1.020 -2.116 1.00 0.00 N ATOM 253 CA ALA A 21 -3.453 -0.975 -2.361 1.00 0.00 C ATOM 254 C ALA A 21 -4.118 0.121 -1.535 1.00 0.00 C ATOM 255 O ALA A 21 -3.692 0.414 -0.418 1.00 0.00 O ATOM 256 CB ALA A 21 -4.083 -2.326 -2.054 1.00 0.00 C ATOM 0 H ALA A 21 -1.760 -1.185 -1.143 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.609 -0.744 -3.415 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.156 -2.278 -2.241 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.637 -3.089 -2.692 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.908 -2.580 -1.008 1.00 0.00 H new ATOM 262 N PHE A 22 -5.163 0.723 -2.092 1.00 0.00 N ATOM 263 CA PHE A 22 -5.886 1.789 -1.406 1.00 0.00 C ATOM 264 C PHE A 22 -7.356 1.798 -1.814 1.00 0.00 C ATOM 265 O PHE A 22 -7.727 1.265 -2.860 1.00 0.00 O ATOM 266 CB PHE A 22 -5.251 3.146 -1.717 1.00 0.00 C ATOM 267 CG PHE A 22 -3.797 3.226 -1.346 1.00 0.00 C ATOM 268 CD1 PHE A 22 -3.415 3.446 -0.033 1.00 0.00 C ATOM 269 CD2 PHE A 22 -2.814 3.083 -2.312 1.00 0.00 C ATOM 270 CE1 PHE A 22 -2.078 3.521 0.311 1.00 0.00 C ATOM 271 CE2 PHE A 22 -1.476 3.155 -1.973 1.00 0.00 C ATOM 272 CZ PHE A 22 -1.108 3.376 -0.661 1.00 0.00 C ATOM 0 H PHE A 22 -5.529 0.492 -3.016 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.825 1.604 -0.334 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.358 3.353 -2.782 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.797 3.925 -1.184 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.170 3.560 0.731 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.096 2.914 -3.341 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.793 3.693 1.338 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.719 3.038 -2.734 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.063 3.435 -0.395 1.00 0.00 H new ATOM 282 N THR A 23 -8.192 2.407 -0.978 1.00 0.00 N ATOM 283 CA THR A 23 -9.622 2.484 -1.248 1.00 0.00 C ATOM 284 C THR A 23 -9.984 3.805 -1.918 1.00 0.00 C ATOM 285 O THR A 23 -10.599 3.823 -2.985 1.00 0.00 O ATOM 286 CB THR A 23 -10.447 2.333 0.044 1.00 0.00 C ATOM 287 OG1 THR A 23 -10.028 1.165 0.759 1.00 0.00 O ATOM 288 CG2 THR A 23 -11.932 2.236 -0.271 1.00 0.00 C ATOM 0 H THR A 23 -7.903 2.854 -0.108 1.00 0.00 H new ATOM 0 HA THR A 23 -9.862 1.661 -1.921 1.00 0.00 H new ATOM 0 HB THR A 23 -10.280 3.216 0.661 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.556 1.077 1.580 1.00 0.00 H new ATOM 0 HG21 THR A 23 -12.495 2.130 0.657 1.00 0.00 H new ATOM 0 HG22 THR A 23 -12.254 3.139 -0.789 1.00 0.00 H new ATOM 0 HG23 THR A 23 -12.113 1.369 -0.906 1.00 0.00 H new ATOM 296 N ILE A 24 -9.599 4.908 -1.285 1.00 0.00 N ATOM 297 CA ILE A 24 -9.883 6.234 -1.822 1.00 0.00 C ATOM 298 C ILE A 24 -8.756 6.711 -2.732 1.00 0.00 C ATOM 299 O ILE A 24 -7.594 6.758 -2.326 1.00 0.00 O ATOM 300 CB ILE A 24 -10.089 7.264 -0.696 1.00 0.00 C ATOM 301 CG1 ILE A 24 -11.002 6.690 0.390 1.00 0.00 C ATOM 302 CG2 ILE A 24 -10.670 8.553 -1.257 1.00 0.00 C ATOM 303 CD1 ILE A 24 -11.025 7.515 1.658 1.00 0.00 C ATOM 0 H ILE A 24 -9.090 4.910 -0.401 1.00 0.00 H new ATOM 0 HA ILE A 24 -10.803 6.151 -2.400 1.00 0.00 H new ATOM 0 HB ILE A 24 -9.121 7.489 -0.249 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -12.016 6.613 -0.002 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -10.676 5.678 0.630 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -10.810 9.271 -0.449 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -9.986 8.968 -1.997 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -11.631 8.345 -1.727 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -11.692 7.049 2.383 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -10.019 7.571 2.074 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -11.380 8.520 1.432 1.00 0.00 H new ATOM 315 N ARG A 25 -9.108 7.065 -3.964 1.00 0.00 N ATOM 316 CA ARG A 25 -8.126 7.539 -4.932 1.00 0.00 C ATOM 317 C ARG A 25 -7.123 8.481 -4.272 1.00 0.00 C ATOM 318 O ARG A 25 -5.944 8.494 -4.625 1.00 0.00 O ATOM 319 CB ARG A 25 -8.825 8.252 -6.091 1.00 0.00 C ATOM 320 CG ARG A 25 -7.865 8.907 -7.071 1.00 0.00 C ATOM 321 CD ARG A 25 -7.396 7.924 -8.132 1.00 0.00 C ATOM 322 NE ARG A 25 -6.458 8.537 -9.069 1.00 0.00 N ATOM 323 CZ ARG A 25 -5.588 7.844 -9.796 1.00 0.00 C ATOM 324 NH1 ARG A 25 -5.538 6.523 -9.695 1.00 0.00 N ATOM 325 NH2 ARG A 25 -4.766 8.474 -10.626 1.00 0.00 N ATOM 0 H ARG A 25 -10.065 7.033 -4.315 1.00 0.00 H new ATOM 0 HA ARG A 25 -7.586 6.674 -5.318 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -9.445 7.534 -6.628 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -9.494 9.012 -5.688 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -8.355 9.755 -7.550 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -7.004 9.300 -6.531 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -6.921 7.070 -7.650 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -8.258 7.542 -8.679 1.00 0.00 H new ATOM 0 HE ARG A 25 -6.472 9.552 -9.171 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -6.168 6.036 -9.058 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -4.869 5.994 -10.254 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -4.802 9.490 -10.706 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -4.098 7.942 -11.184 1.00 0.00 H new ATOM 339 N SER A 26 -7.600 9.267 -3.312 1.00 0.00 N ATOM 340 CA SER A 26 -6.746 10.215 -2.606 1.00 0.00 C ATOM 341 C SER A 26 -5.732 9.485 -1.730 1.00 0.00 C ATOM 342 O SER A 26 -4.529 9.722 -1.826 1.00 0.00 O ATOM 343 CB SER A 26 -7.593 11.157 -1.748 1.00 0.00 C ATOM 344 OG SER A 26 -6.786 12.133 -1.113 1.00 0.00 O ATOM 0 H SER A 26 -8.573 9.266 -3.005 1.00 0.00 H new ATOM 0 HA SER A 26 -6.204 10.800 -3.349 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.340 11.648 -2.371 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.133 10.582 -0.996 1.00 0.00 H new ATOM 0 HG SER A 26 -7.351 12.723 -0.572 1.00 0.00 H new ATOM 350 N ASN A 27 -6.229 8.596 -0.877 1.00 0.00 N ATOM 351 CA ASN A 27 -5.367 7.831 0.018 1.00 0.00 C ATOM 352 C ASN A 27 -4.127 7.331 -0.717 1.00 0.00 C ATOM 353 O ASN A 27 -3.052 7.205 -0.130 1.00 0.00 O ATOM 354 CB ASN A 27 -6.135 6.647 0.609 1.00 0.00 C ATOM 355 CG ASN A 27 -6.838 7.003 1.905 1.00 0.00 C ATOM 356 OD1 ASN A 27 -8.060 6.898 2.010 1.00 0.00 O ATOM 357 ND2 ASN A 27 -6.066 7.426 2.899 1.00 0.00 N ATOM 0 H ASN A 27 -7.223 8.387 -0.786 1.00 0.00 H new ATOM 0 HA ASN A 27 -5.048 8.489 0.826 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -6.870 6.296 -0.115 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -5.445 5.822 0.788 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -6.482 7.680 3.795 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -5.057 7.497 2.766 1.00 0.00 H new ATOM 364 N LEU A 28 -4.284 7.048 -2.006 1.00 0.00 N ATOM 365 CA LEU A 28 -3.177 6.563 -2.823 1.00 0.00 C ATOM 366 C LEU A 28 -2.173 7.678 -3.097 1.00 0.00 C ATOM 367 O LEU A 28 -0.970 7.505 -2.900 1.00 0.00 O ATOM 368 CB LEU A 28 -3.702 5.997 -4.144 1.00 0.00 C ATOM 369 CG LEU A 28 -2.689 5.913 -5.287 1.00 0.00 C ATOM 370 CD1 LEU A 28 -1.501 5.053 -4.885 1.00 0.00 C ATOM 371 CD2 LEU A 28 -3.348 5.361 -6.543 1.00 0.00 C ATOM 0 H LEU A 28 -5.167 7.146 -2.507 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.670 5.771 -2.271 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.094 4.997 -3.958 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.540 6.612 -4.472 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.327 6.919 -5.502 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.791 5.005 -5.711 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.014 5.490 -4.013 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.845 4.047 -4.643 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.613 5.308 -7.346 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.737 4.363 -6.341 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.166 6.016 -6.843 1.00 0.00 H new ATOM 383 N ILE A 29 -2.675 8.821 -3.550 1.00 0.00 N ATOM 384 CA ILE A 29 -1.822 9.965 -3.847 1.00 0.00 C ATOM 385 C ILE A 29 -0.792 10.184 -2.745 1.00 0.00 C ATOM 386 O ILE A 29 0.408 10.265 -3.008 1.00 0.00 O ATOM 387 CB ILE A 29 -2.649 11.253 -4.025 1.00 0.00 C ATOM 388 CG1 ILE A 29 -3.664 11.081 -5.156 1.00 0.00 C ATOM 389 CG2 ILE A 29 -1.733 12.436 -4.302 1.00 0.00 C ATOM 390 CD1 ILE A 29 -3.031 10.765 -6.493 1.00 0.00 C ATOM 0 H ILE A 29 -3.668 8.980 -3.720 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.308 9.741 -4.782 1.00 0.00 H new ATOM 0 HB ILE A 29 -3.193 11.449 -3.101 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -4.357 10.282 -4.893 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -4.252 11.994 -5.248 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.332 13.339 -4.425 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.046 12.568 -3.466 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.164 12.250 -5.213 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -3.810 10.656 -7.248 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -2.360 11.575 -6.778 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -2.467 9.836 -6.418 1.00 0.00 H new ATOM 402 N LYS A 30 -1.268 10.277 -1.508 1.00 0.00 N ATOM 403 CA LYS A 30 -0.389 10.483 -0.363 1.00 0.00 C ATOM 404 C LYS A 30 0.792 9.518 -0.403 1.00 0.00 C ATOM 405 O LYS A 30 1.948 9.938 -0.469 1.00 0.00 O ATOM 406 CB LYS A 30 -1.166 10.300 0.943 1.00 0.00 C ATOM 407 CG LYS A 30 -0.633 11.139 2.091 1.00 0.00 C ATOM 408 CD LYS A 30 -1.242 12.530 2.096 1.00 0.00 C ATOM 409 CE LYS A 30 -0.491 13.465 3.032 1.00 0.00 C ATOM 410 NZ LYS A 30 -0.826 13.207 4.460 1.00 0.00 N ATOM 0 H LYS A 30 -2.258 10.213 -1.273 1.00 0.00 H new ATOM 0 HA LYS A 30 -0.005 11.502 -0.411 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -2.212 10.555 0.772 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -1.137 9.249 1.229 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -0.850 10.643 3.037 1.00 0.00 H new ATOM 0 HG3 LYS A 30 0.451 11.216 2.013 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -1.229 12.938 1.085 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -2.287 12.470 2.402 1.00 0.00 H new ATOM 0 HE2 LYS A 30 0.582 13.343 2.883 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -0.732 14.499 2.783 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -0.294 13.864 5.066 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -1.846 13.348 4.608 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -0.572 12.229 4.705 1.00 0.00 H new ATOM 424 N HIS A 31 0.494 8.223 -0.363 1.00 0.00 N ATOM 425 CA HIS A 31 1.532 7.199 -0.397 1.00 0.00 C ATOM 426 C HIS A 31 2.469 7.414 -1.581 1.00 0.00 C ATOM 427 O HIS A 31 3.690 7.405 -1.427 1.00 0.00 O ATOM 428 CB HIS A 31 0.902 5.808 -0.476 1.00 0.00 C ATOM 429 CG HIS A 31 1.771 4.795 -1.157 1.00 0.00 C ATOM 430 ND1 HIS A 31 2.566 3.902 -0.470 1.00 0.00 N ATOM 431 CD2 HIS A 31 1.965 4.536 -2.471 1.00 0.00 C ATOM 432 CE1 HIS A 31 3.212 3.138 -1.333 1.00 0.00 C ATOM 433 NE2 HIS A 31 2.865 3.502 -2.554 1.00 0.00 N ATOM 0 H HIS A 31 -0.457 7.858 -0.307 1.00 0.00 H new ATOM 0 HA HIS A 31 2.114 7.275 0.522 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.677 5.462 0.533 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.047 5.877 -1.008 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.499 5.047 -3.300 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.906 2.350 -1.082 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.209 3.083 -3.418 1.00 0.00 H new ATOM 441 N GLN A 32 1.889 7.606 -2.762 1.00 0.00 N ATOM 442 CA GLN A 32 2.674 7.822 -3.972 1.00 0.00 C ATOM 443 C GLN A 32 3.673 8.957 -3.777 1.00 0.00 C ATOM 444 O GLN A 32 4.616 9.109 -4.555 1.00 0.00 O ATOM 445 CB GLN A 32 1.753 8.134 -5.153 1.00 0.00 C ATOM 446 CG GLN A 32 1.242 6.895 -5.870 1.00 0.00 C ATOM 447 CD GLN A 32 0.924 7.155 -7.329 1.00 0.00 C ATOM 448 OE1 GLN A 32 0.599 8.278 -7.716 1.00 0.00 O ATOM 449 NE2 GLN A 32 1.018 6.115 -8.150 1.00 0.00 N ATOM 0 H GLN A 32 0.879 7.616 -2.906 1.00 0.00 H new ATOM 0 HA GLN A 32 3.228 6.908 -4.184 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.902 8.714 -4.796 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.289 8.761 -5.866 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.990 6.105 -5.800 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.346 6.532 -5.366 1.00 0.00 H new ATOM 0 HE21 GLN A 32 1.291 5.202 -7.787 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.817 6.230 -9.143 1.00 0.00 H new ATOM 458 N LYS A 33 3.462 9.753 -2.735 1.00 0.00 N ATOM 459 CA LYS A 33 4.344 10.875 -2.436 1.00 0.00 C ATOM 460 C LYS A 33 5.713 10.383 -1.977 1.00 0.00 C ATOM 461 O LYS A 33 6.653 11.168 -1.845 1.00 0.00 O ATOM 462 CB LYS A 33 3.723 11.767 -1.359 1.00 0.00 C ATOM 463 CG LYS A 33 4.068 11.339 0.057 1.00 0.00 C ATOM 464 CD LYS A 33 3.093 11.920 1.068 1.00 0.00 C ATOM 465 CE LYS A 33 3.210 11.228 2.417 1.00 0.00 C ATOM 466 NZ LYS A 33 4.235 11.872 3.284 1.00 0.00 N ATOM 0 H LYS A 33 2.686 9.642 -2.082 1.00 0.00 H new ATOM 0 HA LYS A 33 4.473 11.456 -3.349 1.00 0.00 H new ATOM 0 HB2 LYS A 33 4.058 12.793 -1.511 1.00 0.00 H new ATOM 0 HB3 LYS A 33 2.639 11.764 -1.477 1.00 0.00 H new ATOM 0 HG2 LYS A 33 4.056 10.251 0.122 1.00 0.00 H new ATOM 0 HG3 LYS A 33 5.080 11.662 0.299 1.00 0.00 H new ATOM 0 HD2 LYS A 33 3.284 12.987 1.187 1.00 0.00 H new ATOM 0 HD3 LYS A 33 2.075 11.818 0.693 1.00 0.00 H new ATOM 0 HE2 LYS A 33 2.244 11.249 2.921 1.00 0.00 H new ATOM 0 HE3 LYS A 33 3.469 10.180 2.266 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 4.284 11.371 4.194 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 5.162 11.830 2.815 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 3.975 12.865 3.449 1.00 0.00 H new ATOM 480 N ILE A 34 5.818 9.080 -1.736 1.00 0.00 N ATOM 481 CA ILE A 34 7.073 8.485 -1.295 1.00 0.00 C ATOM 482 C ILE A 34 8.025 8.275 -2.467 1.00 0.00 C ATOM 483 O ILE A 34 9.242 8.207 -2.289 1.00 0.00 O ATOM 484 CB ILE A 34 6.839 7.135 -0.591 1.00 0.00 C ATOM 485 CG1 ILE A 34 6.460 6.061 -1.613 1.00 0.00 C ATOM 486 CG2 ILE A 34 5.755 7.271 0.468 1.00 0.00 C ATOM 487 CD1 ILE A 34 6.722 4.651 -1.133 1.00 0.00 C ATOM 0 H ILE A 34 5.050 8.417 -1.839 1.00 0.00 H new ATOM 0 HA ILE A 34 7.521 9.183 -0.587 1.00 0.00 H new ATOM 0 HB ILE A 34 7.764 6.833 -0.100 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.403 6.162 -1.859 1.00 0.00 H new ATOM 0 HG13 ILE A 34 7.019 6.233 -2.533 1.00 0.00 H new ATOM 0 HG21 ILE A 34 5.601 6.309 0.957 1.00 0.00 H new ATOM 0 HG22 ILE A 34 6.061 8.010 1.209 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.825 7.592 -0.002 1.00 0.00 H new ATOM 0 HD11 ILE A 34 6.430 3.943 -1.908 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.783 4.532 -0.914 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.142 4.460 -0.230 1.00 0.00 H new ATOM 499 N HIS A 35 7.463 8.175 -3.668 1.00 0.00 N ATOM 500 CA HIS A 35 8.263 7.976 -4.872 1.00 0.00 C ATOM 501 C HIS A 35 8.715 9.313 -5.451 1.00 0.00 C ATOM 502 O HIS A 35 9.133 9.392 -6.607 1.00 0.00 O ATOM 503 CB HIS A 35 7.463 7.198 -5.918 1.00 0.00 C ATOM 504 CG HIS A 35 6.907 5.905 -5.407 1.00 0.00 C ATOM 505 ND1 HIS A 35 7.693 4.808 -5.122 1.00 0.00 N ATOM 506 CD2 HIS A 35 5.635 5.536 -5.128 1.00 0.00 C ATOM 507 CE1 HIS A 35 6.929 3.821 -4.692 1.00 0.00 C ATOM 508 NE2 HIS A 35 5.675 4.237 -4.686 1.00 0.00 N ATOM 0 H HIS A 35 6.458 8.228 -3.833 1.00 0.00 H new ATOM 0 HA HIS A 35 9.148 7.400 -4.600 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.643 7.821 -6.273 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.104 6.995 -6.776 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.753 6.150 -5.234 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.271 2.840 -4.396 1.00 0.00 H new ATOM 0 HE2 HIS A 35 4.868 3.683 -4.400 1.00 0.00 H new ATOM 516 N THR A 36 8.629 10.363 -4.640 1.00 0.00 N ATOM 517 CA THR A 36 9.027 11.697 -5.072 1.00 0.00 C ATOM 518 C THR A 36 10.545 11.840 -5.083 1.00 0.00 C ATOM 519 O THR A 36 11.098 12.635 -5.843 1.00 0.00 O ATOM 520 CB THR A 36 8.427 12.785 -4.162 1.00 0.00 C ATOM 521 OG1 THR A 36 8.605 12.426 -2.787 1.00 0.00 O ATOM 522 CG2 THR A 36 6.947 12.978 -4.454 1.00 0.00 C ATOM 0 H THR A 36 8.287 10.315 -3.680 1.00 0.00 H new ATOM 0 HA THR A 36 8.644 11.829 -6.084 1.00 0.00 H new ATOM 0 HB THR A 36 8.946 13.723 -4.362 1.00 0.00 H new ATOM 0 HG1 THR A 36 7.730 12.283 -2.370 1.00 0.00 H new ATOM 0 HG21 THR A 36 6.545 13.751 -3.799 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.817 13.279 -5.494 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.416 12.042 -4.279 1.00 0.00 H new