USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 202 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 -3:sc= 0.215 USER MOD Set 1.2: A 18 CYS SG : rot -45:sc= -0.673 USER MOD Set 1.3: A 20 LYS NZ :NH3+ -121:sc= -2.21! (180deg=-5.65!) USER MOD Set 1.4: A 31 HIS : no HD1:sc= -2.43 K(o=-11,f=-13) USER MOD Set 1.5: A 35 HIS :FLIP no HD1:sc= -5.56! C(o=-12!,f=-11!) USER MOD Set 2.1: A 13 TYR OH : rot 30:sc= -0.315 USER MOD Set 2.2: A 25 LYS NZ :NH3+ -121:sc= 0.0206 (180deg=-1.05) USER MOD Single : A 16 ASN : amide:sc= -0.0221 K(o=-0.022,f=-1.9) USER MOD Single : A 21 SER OG : rot 22:sc= 0.147 USER MOD Single : A 24 GLN : amide:sc= -0.233 K(o=-0.23,f=-1.7) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.155 X(o=-0.16,f=-0.16) USER MOD Single : A 29 ASN : amide:sc= -0.0139 K(o=-0.014,f=-1.5!) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 8.860 -8.252 -7.494 1.00 0.00 N ATOM 125 CA PRO A 12 8.248 -8.064 -8.813 1.00 0.00 C ATOM 126 C PRO A 12 7.456 -6.764 -8.904 1.00 0.00 C ATOM 127 O PRO A 12 7.534 -6.046 -9.901 1.00 0.00 O ATOM 128 CB PRO A 12 7.315 -9.270 -8.947 1.00 0.00 C ATOM 129 CG PRO A 12 6.997 -9.660 -7.545 1.00 0.00 C ATOM 130 CD PRO A 12 8.226 -9.345 -6.738 1.00 0.00 C ATOM 0 HA PRO A 12 8.995 -7.997 -9.603 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.412 -9.013 -9.501 1.00 0.00 H new ATOM 0 HB3 PRO A 12 7.797 -10.086 -9.485 1.00 0.00 H new ATOM 0 HG2 PRO A 12 6.134 -9.108 -7.173 1.00 0.00 H new ATOM 0 HG3 PRO A 12 6.749 -10.720 -7.481 1.00 0.00 H new ATOM 0 HD2 PRO A 12 7.973 -9.038 -5.723 1.00 0.00 H new ATOM 0 HD3 PRO A 12 8.884 -10.210 -6.654 1.00 0.00 H new ATOM 138 N TYR A 13 6.693 -6.467 -7.857 1.00 0.00 N ATOM 139 CA TYR A 13 5.884 -5.255 -7.820 1.00 0.00 C ATOM 140 C TYR A 13 6.257 -4.388 -6.622 1.00 0.00 C ATOM 141 O TYR A 13 6.229 -4.845 -5.479 1.00 0.00 O ATOM 142 CB TYR A 13 4.397 -5.609 -7.765 1.00 0.00 C ATOM 143 CG TYR A 13 3.938 -6.473 -8.918 1.00 0.00 C ATOM 144 CD1 TYR A 13 3.980 -7.859 -8.834 1.00 0.00 C ATOM 145 CD2 TYR A 13 3.462 -5.902 -10.092 1.00 0.00 C ATOM 146 CE1 TYR A 13 3.562 -8.652 -9.885 1.00 0.00 C ATOM 147 CE2 TYR A 13 3.040 -6.687 -11.148 1.00 0.00 C ATOM 148 CZ TYR A 13 3.092 -8.061 -11.040 1.00 0.00 C ATOM 149 OH TYR A 13 2.674 -8.847 -12.090 1.00 0.00 O ATOM 0 H TYR A 13 6.618 -7.049 -7.023 1.00 0.00 H new ATOM 0 HA TYR A 13 6.081 -4.689 -8.731 1.00 0.00 H new ATOM 0 HB2 TYR A 13 4.190 -6.127 -6.829 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.813 -4.689 -7.756 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.346 -8.325 -7.931 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.421 -4.826 -10.181 1.00 0.00 H new ATOM 0 HE1 TYR A 13 3.603 -9.728 -9.803 1.00 0.00 H new ATOM 0 HE2 TYR A 13 2.671 -6.227 -12.053 1.00 0.00 H new ATOM 0 HH TYR A 13 2.322 -9.694 -11.745 1.00 0.00 H new ATOM 159 N ILE A 14 6.604 -3.134 -6.892 1.00 0.00 N ATOM 160 CA ILE A 14 6.980 -2.202 -5.836 1.00 0.00 C ATOM 161 C ILE A 14 6.446 -0.802 -6.122 1.00 0.00 C ATOM 162 O ILE A 14 6.482 -0.333 -7.260 1.00 0.00 O ATOM 163 CB ILE A 14 8.509 -2.130 -5.667 1.00 0.00 C ATOM 164 CG1 ILE A 14 9.083 -3.528 -5.423 1.00 0.00 C ATOM 165 CG2 ILE A 14 8.872 -1.196 -4.522 1.00 0.00 C ATOM 166 CD1 ILE A 14 9.310 -4.317 -6.693 1.00 0.00 C ATOM 0 H ILE A 14 6.633 -2.740 -7.832 1.00 0.00 H new ATOM 0 HA ILE A 14 6.537 -2.576 -4.913 1.00 0.00 H new ATOM 0 HB ILE A 14 8.943 -1.734 -6.585 1.00 0.00 H new ATOM 0 HG12 ILE A 14 10.028 -3.436 -4.888 1.00 0.00 H new ATOM 0 HG13 ILE A 14 8.404 -4.083 -4.776 1.00 0.00 H new ATOM 0 HG21 ILE A 14 9.956 -1.156 -4.415 1.00 0.00 H new ATOM 0 HG22 ILE A 14 8.491 -0.197 -4.733 1.00 0.00 H new ATOM 0 HG23 ILE A 14 8.430 -1.566 -3.597 1.00 0.00 H new ATOM 0 HD11 ILE A 14 9.718 -5.297 -6.445 1.00 0.00 H new ATOM 0 HD12 ILE A 14 8.363 -4.441 -7.219 1.00 0.00 H new ATOM 0 HD13 ILE A 14 10.013 -3.783 -7.332 1.00 0.00 H new ATOM 178 N CYS A 15 5.951 -0.139 -5.082 1.00 0.00 N ATOM 179 CA CYS A 15 5.411 1.207 -5.220 1.00 0.00 C ATOM 180 C CYS A 15 6.533 2.237 -5.315 1.00 0.00 C ATOM 181 O CYS A 15 7.598 2.065 -4.725 1.00 0.00 O ATOM 182 CB CYS A 15 4.500 1.538 -4.036 1.00 0.00 C ATOM 183 SG CYS A 15 3.401 2.962 -4.317 1.00 0.00 S ATOM 0 H CYS A 15 5.913 -0.513 -4.134 1.00 0.00 H new ATOM 0 HA CYS A 15 4.828 1.244 -6.140 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.892 0.664 -3.804 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.118 1.737 -3.161 1.00 0.00 H new ATOM 0 HG CYS A 15 3.649 3.477 -5.484 1.00 0.00 H new ATOM 188 N ASN A 16 6.284 3.307 -6.063 1.00 0.00 N ATOM 189 CA ASN A 16 7.273 4.365 -6.237 1.00 0.00 C ATOM 190 C ASN A 16 6.869 5.619 -5.469 1.00 0.00 C ATOM 191 O ASN A 16 7.617 6.595 -5.417 1.00 0.00 O ATOM 192 CB ASN A 16 7.443 4.695 -7.721 1.00 0.00 C ATOM 193 CG ASN A 16 7.821 3.478 -8.544 1.00 0.00 C ATOM 194 OD1 ASN A 16 8.204 2.442 -8.001 1.00 0.00 O ATOM 195 ND2 ASN A 16 7.715 3.600 -9.863 1.00 0.00 N ATOM 0 H ASN A 16 5.406 3.464 -6.558 1.00 0.00 H new ATOM 0 HA ASN A 16 8.223 4.008 -5.840 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.514 5.116 -8.106 1.00 0.00 H new ATOM 0 HB3 ASN A 16 8.211 5.460 -7.835 1.00 0.00 H new ATOM 0 HD21 ASN A 16 7.956 2.815 -10.469 1.00 0.00 H new ATOM 0 HD22 ASN A 16 7.393 4.478 -10.270 1.00 0.00 H new ATOM 202 N GLU A 17 5.681 5.585 -4.873 1.00 0.00 N ATOM 203 CA GLU A 17 5.177 6.719 -4.108 1.00 0.00 C ATOM 204 C GLU A 17 5.679 6.670 -2.668 1.00 0.00 C ATOM 205 O GLU A 17 6.153 7.671 -2.129 1.00 0.00 O ATOM 206 CB GLU A 17 3.647 6.736 -4.126 1.00 0.00 C ATOM 207 CG GLU A 17 3.059 7.221 -5.440 1.00 0.00 C ATOM 208 CD GLU A 17 3.379 6.297 -6.599 1.00 0.00 C ATOM 209 OE1 GLU A 17 2.882 5.151 -6.597 1.00 0.00 O ATOM 210 OE2 GLU A 17 4.125 6.719 -7.506 1.00 0.00 O ATOM 0 H GLU A 17 5.050 4.784 -4.905 1.00 0.00 H new ATOM 0 HA GLU A 17 5.549 7.632 -4.573 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.279 5.731 -3.922 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.290 7.376 -3.319 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.977 7.310 -5.339 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.441 8.218 -5.659 1.00 0.00 H new ATOM 217 N CYS A 18 5.572 5.499 -2.050 1.00 0.00 N ATOM 218 CA CYS A 18 6.013 5.317 -0.672 1.00 0.00 C ATOM 219 C CYS A 18 7.201 4.362 -0.603 1.00 0.00 C ATOM 220 O CYS A 18 8.131 4.566 0.176 1.00 0.00 O ATOM 221 CB CYS A 18 4.865 4.784 0.187 1.00 0.00 C ATOM 222 SG CYS A 18 4.125 3.240 -0.435 1.00 0.00 S ATOM 0 H CYS A 18 5.183 4.661 -2.482 1.00 0.00 H new ATOM 0 HA CYS A 18 6.326 6.287 -0.286 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.231 4.617 1.200 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.089 5.546 0.251 1.00 0.00 H new ATOM 0 HG CYS A 18 3.938 3.334 -1.718 1.00 0.00 H new ATOM 227 N GLY A 19 7.162 3.317 -1.425 1.00 0.00 N ATOM 228 CA GLY A 19 8.240 2.346 -1.442 1.00 0.00 C ATOM 229 C GLY A 19 7.807 0.990 -0.922 1.00 0.00 C ATOM 230 O GLY A 19 8.627 0.213 -0.431 1.00 0.00 O ATOM 0 H GLY A 19 6.403 3.126 -2.079 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.612 2.239 -2.461 1.00 0.00 H new ATOM 0 HA3 GLY A 19 9.068 2.716 -0.837 1.00 0.00 H new ATOM 234 N LYS A 20 6.514 0.703 -1.027 1.00 0.00 N ATOM 235 CA LYS A 20 5.972 -0.569 -0.564 1.00 0.00 C ATOM 236 C LYS A 20 6.267 -1.683 -1.563 1.00 0.00 C ATOM 237 O LYS A 20 6.552 -1.422 -2.732 1.00 0.00 O ATOM 238 CB LYS A 20 4.461 -0.453 -0.345 1.00 0.00 C ATOM 239 CG LYS A 20 3.936 -1.356 0.757 1.00 0.00 C ATOM 240 CD LYS A 20 3.946 -0.656 2.105 1.00 0.00 C ATOM 241 CE LYS A 20 5.349 -0.593 2.690 1.00 0.00 C ATOM 242 NZ LYS A 20 6.111 0.579 2.177 1.00 0.00 N ATOM 0 H LYS A 20 5.821 1.335 -1.429 1.00 0.00 H new ATOM 0 HA LYS A 20 6.453 -0.817 0.382 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.216 0.581 -0.104 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.948 -0.694 -1.276 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.920 -1.671 0.517 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.545 -2.258 0.810 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.551 0.354 1.995 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.286 -1.183 2.795 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.287 -0.539 3.777 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.886 -1.510 2.447 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.974 0.250 1.698 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.522 1.108 1.503 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.371 1.199 2.971 1.00 0.00 H new ATOM 256 N SER A 21 6.195 -2.925 -1.096 1.00 0.00 N ATOM 257 CA SER A 21 6.457 -4.079 -1.948 1.00 0.00 C ATOM 258 C SER A 21 5.277 -5.045 -1.932 1.00 0.00 C ATOM 259 O SER A 21 4.790 -5.431 -0.868 1.00 0.00 O ATOM 260 CB SER A 21 7.727 -4.799 -1.491 1.00 0.00 C ATOM 261 OG SER A 21 7.614 -5.229 -0.146 1.00 0.00 O ATOM 0 H SER A 21 5.957 -3.158 -0.132 1.00 0.00 H new ATOM 0 HA SER A 21 6.598 -3.722 -2.968 1.00 0.00 H new ATOM 0 HB2 SER A 21 7.914 -5.658 -2.136 1.00 0.00 H new ATOM 0 HB3 SER A 21 8.583 -4.132 -1.592 1.00 0.00 H new ATOM 0 HG SER A 21 6.667 -5.292 0.099 1.00 0.00 H new ATOM 267 N PHE A 22 4.822 -5.434 -3.118 1.00 0.00 N ATOM 268 CA PHE A 22 3.698 -6.355 -3.242 1.00 0.00 C ATOM 269 C PHE A 22 4.053 -7.526 -4.153 1.00 0.00 C ATOM 270 O PHE A 22 5.125 -7.553 -4.758 1.00 0.00 O ATOM 271 CB PHE A 22 2.470 -5.624 -3.788 1.00 0.00 C ATOM 272 CG PHE A 22 2.028 -4.472 -2.931 1.00 0.00 C ATOM 273 CD1 PHE A 22 1.131 -4.668 -1.893 1.00 0.00 C ATOM 274 CD2 PHE A 22 2.509 -3.194 -3.163 1.00 0.00 C ATOM 275 CE1 PHE A 22 0.722 -3.609 -1.103 1.00 0.00 C ATOM 276 CE2 PHE A 22 2.104 -2.131 -2.377 1.00 0.00 C ATOM 277 CZ PHE A 22 1.211 -2.340 -1.345 1.00 0.00 C ATOM 0 H PHE A 22 5.214 -5.126 -4.008 1.00 0.00 H new ATOM 0 HA PHE A 22 3.469 -6.745 -2.250 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.691 -5.257 -4.790 1.00 0.00 H new ATOM 0 HB3 PHE A 22 1.647 -6.333 -3.883 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.747 -5.659 -1.699 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.209 -3.026 -3.968 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.021 -3.774 -0.298 1.00 0.00 H new ATOM 0 HE2 PHE A 22 2.485 -1.139 -2.570 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.895 -1.512 -0.728 1.00 0.00 H new ATOM 287 N ILE A 23 3.145 -8.492 -4.245 1.00 0.00 N ATOM 288 CA ILE A 23 3.362 -9.666 -5.081 1.00 0.00 C ATOM 289 C ILE A 23 2.299 -9.769 -6.170 1.00 0.00 C ATOM 290 O ILE A 23 2.551 -10.306 -7.248 1.00 0.00 O ATOM 291 CB ILE A 23 3.354 -10.961 -4.248 1.00 0.00 C ATOM 292 CG1 ILE A 23 2.016 -11.117 -3.520 1.00 0.00 C ATOM 293 CG2 ILE A 23 4.506 -10.959 -3.254 1.00 0.00 C ATOM 294 CD1 ILE A 23 1.941 -10.345 -2.222 1.00 0.00 C ATOM 0 H ILE A 23 2.253 -8.485 -3.751 1.00 0.00 H new ATOM 0 HA ILE A 23 4.342 -9.547 -5.542 1.00 0.00 H new ATOM 0 HB ILE A 23 3.482 -11.809 -4.921 1.00 0.00 H new ATOM 0 HG12 ILE A 23 1.213 -10.785 -4.178 1.00 0.00 H new ATOM 0 HG13 ILE A 23 1.844 -12.174 -3.315 1.00 0.00 H new ATOM 0 HG21 ILE A 23 4.487 -11.881 -2.673 1.00 0.00 H new ATOM 0 HG22 ILE A 23 5.451 -10.889 -3.793 1.00 0.00 H new ATOM 0 HG23 ILE A 23 4.407 -10.105 -2.584 1.00 0.00 H new ATOM 0 HD11 ILE A 23 0.966 -10.502 -1.761 1.00 0.00 H new ATOM 0 HD12 ILE A 23 2.722 -10.693 -1.546 1.00 0.00 H new ATOM 0 HD13 ILE A 23 2.081 -9.283 -2.422 1.00 0.00 H new ATOM 306 N GLN A 24 1.110 -9.249 -5.880 1.00 0.00 N ATOM 307 CA GLN A 24 0.009 -9.282 -6.835 1.00 0.00 C ATOM 308 C GLN A 24 -0.153 -7.931 -7.525 1.00 0.00 C ATOM 309 O GLN A 24 0.127 -6.885 -6.940 1.00 0.00 O ATOM 310 CB GLN A 24 -1.293 -9.667 -6.131 1.00 0.00 C ATOM 311 CG GLN A 24 -2.370 -10.171 -7.078 1.00 0.00 C ATOM 312 CD GLN A 24 -2.000 -11.485 -7.737 1.00 0.00 C ATOM 313 OE1 GLN A 24 -1.015 -12.124 -7.364 1.00 0.00 O ATOM 314 NE2 GLN A 24 -2.789 -11.897 -8.722 1.00 0.00 N ATOM 0 H GLN A 24 0.885 -8.800 -4.992 1.00 0.00 H new ATOM 0 HA GLN A 24 0.240 -10.031 -7.592 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -1.082 -10.439 -5.391 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -1.673 -8.801 -5.589 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -3.303 -10.295 -6.528 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -2.551 -9.421 -7.848 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -3.595 -11.336 -8.999 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -2.590 -12.775 -9.202 1.00 0.00 H new ATOM 323 N LYS A 25 -0.606 -7.962 -8.774 1.00 0.00 N ATOM 324 CA LYS A 25 -0.806 -6.741 -9.546 1.00 0.00 C ATOM 325 C LYS A 25 -1.920 -5.892 -8.942 1.00 0.00 C ATOM 326 O LYS A 25 -1.747 -4.696 -8.711 1.00 0.00 O ATOM 327 CB LYS A 25 -1.140 -7.081 -11.000 1.00 0.00 C ATOM 328 CG LYS A 25 -0.107 -7.970 -11.670 1.00 0.00 C ATOM 329 CD LYS A 25 -0.479 -8.268 -13.112 1.00 0.00 C ATOM 330 CE LYS A 25 -0.260 -7.057 -14.006 1.00 0.00 C ATOM 331 NZ LYS A 25 1.186 -6.736 -14.161 1.00 0.00 N ATOM 0 H LYS A 25 -0.842 -8.820 -9.273 1.00 0.00 H new ATOM 0 HA LYS A 25 0.120 -6.167 -9.518 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -2.110 -7.576 -11.035 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -1.234 -6.156 -11.568 1.00 0.00 H new ATOM 0 HG2 LYS A 25 0.868 -7.484 -11.638 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -0.016 -8.904 -11.116 1.00 0.00 H new ATOM 0 HD2 LYS A 25 0.118 -9.104 -13.477 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -1.524 -8.575 -13.163 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -0.697 -7.246 -14.986 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -0.780 -6.196 -13.585 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 1.365 -5.769 -13.824 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 1.752 -7.407 -13.604 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 1.452 -6.808 -15.164 1.00 0.00 H new ATOM 345 N SER A 26 -3.064 -6.520 -8.686 1.00 0.00 N ATOM 346 CA SER A 26 -4.207 -5.822 -8.111 1.00 0.00 C ATOM 347 C SER A 26 -3.854 -5.230 -6.750 1.00 0.00 C ATOM 348 O SER A 26 -4.190 -4.083 -6.453 1.00 0.00 O ATOM 349 CB SER A 26 -5.397 -6.774 -7.973 1.00 0.00 C ATOM 350 OG SER A 26 -6.200 -6.759 -9.140 1.00 0.00 O ATOM 0 H SER A 26 -3.223 -7.511 -8.868 1.00 0.00 H new ATOM 0 HA SER A 26 -4.479 -5.008 -8.782 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.037 -7.786 -7.788 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.998 -6.487 -7.110 1.00 0.00 H new ATOM 0 HG SER A 26 -6.952 -7.377 -9.027 1.00 0.00 H new ATOM 356 N HIS A 27 -3.174 -6.021 -5.927 1.00 0.00 N ATOM 357 CA HIS A 27 -2.774 -5.577 -4.596 1.00 0.00 C ATOM 358 C HIS A 27 -2.003 -4.262 -4.672 1.00 0.00 C ATOM 359 O HIS A 27 -2.189 -3.373 -3.839 1.00 0.00 O ATOM 360 CB HIS A 27 -1.917 -6.644 -3.915 1.00 0.00 C ATOM 361 CG HIS A 27 -2.718 -7.738 -3.278 1.00 0.00 C ATOM 362 ND1 HIS A 27 -2.376 -8.319 -2.075 1.00 0.00 N ATOM 363 CD2 HIS A 27 -3.853 -8.356 -3.684 1.00 0.00 C ATOM 364 CE1 HIS A 27 -3.265 -9.248 -1.769 1.00 0.00 C ATOM 365 NE2 HIS A 27 -4.171 -9.290 -2.729 1.00 0.00 N ATOM 0 H HIS A 27 -2.888 -6.973 -6.158 1.00 0.00 H new ATOM 0 HA HIS A 27 -3.677 -5.416 -4.007 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -1.242 -7.080 -4.651 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -1.296 -6.169 -3.155 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -4.405 -8.152 -4.590 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -3.253 -9.867 -0.884 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -4.977 -9.915 -2.757 1.00 0.00 H new ATOM 373 N LEU A 28 -1.139 -4.145 -5.673 1.00 0.00 N ATOM 374 CA LEU A 28 -0.339 -2.939 -5.857 1.00 0.00 C ATOM 375 C LEU A 28 -1.186 -1.806 -6.428 1.00 0.00 C ATOM 376 O LEU A 28 -1.324 -0.750 -5.812 1.00 0.00 O ATOM 377 CB LEU A 28 0.843 -3.223 -6.785 1.00 0.00 C ATOM 378 CG LEU A 28 1.586 -1.999 -7.320 1.00 0.00 C ATOM 379 CD1 LEU A 28 2.535 -1.447 -6.267 1.00 0.00 C ATOM 380 CD2 LEU A 28 2.344 -2.349 -8.593 1.00 0.00 C ATOM 0 H LEU A 28 -0.974 -4.871 -6.371 1.00 0.00 H new ATOM 0 HA LEU A 28 0.038 -2.631 -4.882 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.556 -3.851 -6.250 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.481 -3.803 -7.634 1.00 0.00 H new ATOM 0 HG LEU A 28 0.853 -1.228 -7.558 1.00 0.00 H new ATOM 0 HD11 LEU A 28 3.055 -0.576 -6.666 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.968 -1.157 -5.382 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.263 -2.212 -5.997 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.867 -1.466 -8.960 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.067 -3.137 -8.381 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.642 -2.696 -9.351 1.00 0.00 H new ATOM 392 N ASN A 29 -1.754 -2.034 -7.608 1.00 0.00 N ATOM 393 CA ASN A 29 -2.589 -1.033 -8.261 1.00 0.00 C ATOM 394 C ASN A 29 -3.639 -0.489 -7.297 1.00 0.00 C ATOM 395 O ASN A 29 -3.946 0.704 -7.306 1.00 0.00 O ATOM 396 CB ASN A 29 -3.272 -1.633 -9.492 1.00 0.00 C ATOM 397 CG ASN A 29 -3.798 -0.569 -10.436 1.00 0.00 C ATOM 398 OD1 ASN A 29 -3.498 0.615 -10.285 1.00 0.00 O ATOM 399 ND2 ASN A 29 -4.588 -0.989 -11.418 1.00 0.00 N ATOM 0 H ASN A 29 -1.651 -2.903 -8.131 1.00 0.00 H new ATOM 0 HA ASN A 29 -1.948 -0.209 -8.575 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -2.564 -2.269 -10.024 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -4.096 -2.271 -9.172 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -4.972 -0.320 -12.085 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -4.810 -1.981 -11.505 1.00 0.00 H new ATOM 406 N ARG A 30 -4.187 -1.371 -6.467 1.00 0.00 N ATOM 407 CA ARG A 30 -5.203 -0.979 -5.498 1.00 0.00 C ATOM 408 C ARG A 30 -4.585 -0.176 -4.357 1.00 0.00 C ATOM 409 O ARG A 30 -5.272 0.588 -3.678 1.00 0.00 O ATOM 410 CB ARG A 30 -5.910 -2.216 -4.940 1.00 0.00 C ATOM 411 CG ARG A 30 -7.333 -1.947 -4.479 1.00 0.00 C ATOM 412 CD ARG A 30 -8.037 -3.231 -4.068 1.00 0.00 C ATOM 413 NE ARG A 30 -9.410 -2.988 -3.635 1.00 0.00 N ATOM 414 CZ ARG A 30 -9.725 -2.377 -2.499 1.00 0.00 C ATOM 415 NH1 ARG A 30 -8.769 -1.948 -1.686 1.00 0.00 N ATOM 416 NH2 ARG A 30 -10.998 -2.192 -2.174 1.00 0.00 N ATOM 0 H ARG A 30 -3.944 -2.361 -6.446 1.00 0.00 H new ATOM 0 HA ARG A 30 -5.933 -0.351 -6.008 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -5.925 -2.992 -5.706 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -5.333 -2.607 -4.102 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -7.319 -1.253 -3.639 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -7.892 -1.465 -5.281 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -8.039 -3.927 -4.906 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -7.481 -3.707 -3.260 1.00 0.00 H new ATOM 0 HE ARG A 30 -10.169 -3.305 -4.238 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -7.789 -2.087 -1.933 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -9.014 -1.479 -0.814 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -11.736 -2.519 -2.797 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -11.238 -1.722 -1.301 1.00 0.00 H new ATOM 430 N HIS A 31 -3.284 -0.354 -4.151 1.00 0.00 N ATOM 431 CA HIS A 31 -2.573 0.354 -3.092 1.00 0.00 C ATOM 432 C HIS A 31 -2.128 1.734 -3.566 1.00 0.00 C ATOM 433 O HIS A 31 -2.260 2.722 -2.843 1.00 0.00 O ATOM 434 CB HIS A 31 -1.360 -0.456 -2.633 1.00 0.00 C ATOM 435 CG HIS A 31 -0.255 0.385 -2.073 1.00 0.00 C ATOM 436 ND1 HIS A 31 -0.145 0.687 -0.732 1.00 0.00 N ATOM 437 CD2 HIS A 31 0.793 0.989 -2.680 1.00 0.00 C ATOM 438 CE1 HIS A 31 0.923 1.441 -0.539 1.00 0.00 C ATOM 439 NE2 HIS A 31 1.510 1.638 -1.706 1.00 0.00 N ATOM 0 H HIS A 31 -2.701 -0.982 -4.703 1.00 0.00 H new ATOM 0 HA HIS A 31 -3.255 0.480 -2.251 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.678 -1.174 -1.877 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.977 -1.030 -3.476 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.023 0.965 -3.735 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.259 1.830 0.411 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.358 2.184 -1.858 1.00 0.00 H new ATOM 447 N ARG A 32 -1.599 1.795 -4.784 1.00 0.00 N ATOM 448 CA ARG A 32 -1.132 3.053 -5.352 1.00 0.00 C ATOM 449 C ARG A 32 -2.198 4.138 -5.220 1.00 0.00 C ATOM 450 O ARG A 32 -1.898 5.329 -5.297 1.00 0.00 O ATOM 451 CB ARG A 32 -0.761 2.866 -6.825 1.00 0.00 C ATOM 452 CG ARG A 32 0.482 2.016 -7.035 1.00 0.00 C ATOM 453 CD ARG A 32 0.575 1.511 -8.467 1.00 0.00 C ATOM 454 NE ARG A 32 0.700 2.606 -9.426 1.00 0.00 N ATOM 455 CZ ARG A 32 1.056 2.434 -10.694 1.00 0.00 C ATOM 456 NH1 ARG A 32 1.320 1.219 -11.154 1.00 0.00 N ATOM 457 NH2 ARG A 32 1.148 3.480 -11.506 1.00 0.00 N ATOM 0 H ARG A 32 -1.483 0.987 -5.396 1.00 0.00 H new ATOM 0 HA ARG A 32 -0.247 3.366 -4.798 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -1.599 2.404 -7.347 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -0.603 3.844 -7.279 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.370 2.602 -6.796 1.00 0.00 H new ATOM 0 HG3 ARG A 32 0.465 1.169 -6.349 1.00 0.00 H new ATOM 0 HD2 ARG A 32 1.433 0.846 -8.562 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.312 0.922 -8.702 1.00 0.00 H new ATOM 0 HE ARG A 32 0.503 3.554 -9.104 1.00 0.00 H new ATOM 0 HH11 ARG A 32 1.250 0.412 -10.534 1.00 0.00 H new ATOM 0 HH12 ARG A 32 1.593 1.091 -12.128 1.00 0.00 H new ATOM 0 HH21 ARG A 32 0.945 4.416 -11.156 1.00 0.00 H new ATOM 0 HH22 ARG A 32 1.421 3.347 -12.480 1.00 0.00 H new ATOM 471 N ARG A 33 -3.442 3.716 -5.022 1.00 0.00 N ATOM 472 CA ARG A 33 -4.552 4.651 -4.880 1.00 0.00 C ATOM 473 C ARG A 33 -4.390 5.502 -3.624 1.00 0.00 C ATOM 474 O ARG A 33 -4.559 6.721 -3.663 1.00 0.00 O ATOM 475 CB ARG A 33 -5.881 3.894 -4.829 1.00 0.00 C ATOM 476 CG ARG A 33 -5.935 2.695 -5.761 1.00 0.00 C ATOM 477 CD ARG A 33 -5.554 3.076 -7.182 1.00 0.00 C ATOM 478 NE ARG A 33 -6.527 3.983 -7.785 1.00 0.00 N ATOM 479 CZ ARG A 33 -6.580 4.244 -9.087 1.00 0.00 C ATOM 480 NH1 ARG A 33 -5.721 3.669 -9.917 1.00 0.00 N ATOM 481 NH2 ARG A 33 -7.494 5.081 -9.560 1.00 0.00 N ATOM 0 H ARG A 33 -3.707 2.733 -4.956 1.00 0.00 H new ATOM 0 HA ARG A 33 -4.551 5.311 -5.747 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -6.059 3.558 -3.808 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -6.690 4.579 -5.085 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -5.260 1.920 -5.398 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -6.940 2.272 -5.754 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -4.571 3.548 -7.180 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -5.473 2.175 -7.790 1.00 0.00 H new ATOM 0 HE ARG A 33 -7.203 4.441 -7.173 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -5.017 3.025 -9.557 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -5.764 3.871 -10.916 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -8.157 5.525 -8.924 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -7.534 5.281 -10.559 1.00 0.00 H new ATOM 495 N ILE A 34 -4.062 4.851 -2.513 1.00 0.00 N ATOM 496 CA ILE A 34 -3.877 5.548 -1.247 1.00 0.00 C ATOM 497 C ILE A 34 -3.263 6.927 -1.463 1.00 0.00 C ATOM 498 O ILE A 34 -3.550 7.869 -0.724 1.00 0.00 O ATOM 499 CB ILE A 34 -2.979 4.743 -0.288 1.00 0.00 C ATOM 500 CG1 ILE A 34 -1.515 4.843 -0.720 1.00 0.00 C ATOM 501 CG2 ILE A 34 -3.425 3.290 -0.239 1.00 0.00 C ATOM 502 CD1 ILE A 34 -0.557 4.155 0.227 1.00 0.00 C ATOM 0 H ILE A 34 -3.919 3.842 -2.464 1.00 0.00 H new ATOM 0 HA ILE A 34 -4.865 5.659 -0.800 1.00 0.00 H new ATOM 0 HB ILE A 34 -3.072 5.165 0.713 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -1.407 4.407 -1.713 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.240 5.895 -0.802 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -2.781 2.734 0.443 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -4.456 3.237 0.112 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.359 2.855 -1.236 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.462 4.266 -0.142 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.636 4.606 1.216 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.806 3.096 0.291 1.00 0.00 H new ATOM 514 N HIS A 35 -2.416 7.039 -2.482 1.00 0.00 N ATOM 515 CA HIS A 35 -1.763 8.304 -2.797 1.00 0.00 C ATOM 516 C HIS A 35 -2.637 9.153 -3.716 1.00 0.00 C ATOM 517 O HIS A 35 -3.161 10.190 -3.308 1.00 0.00 O ATOM 518 CB HIS A 35 -0.406 8.052 -3.455 1.00 0.00 C ATOM 519 CG HIS A 35 0.399 6.985 -2.778 1.00 0.00 C ATOM 520 ND1 HIS A 35 0.853 5.795 -3.235 1.00 0.00 N flip ATOM 521 CD2 HIS A 35 0.826 7.081 -1.471 1.00 0.00 C flip ATOM 522 CE1 HIS A 35 1.540 5.199 -2.206 1.00 0.00 C flip ATOM 523 NE2 HIS A 35 1.510 5.996 -1.153 1.00 0.00 N flip ATOM 0 H HIS A 35 -2.166 6.269 -3.103 1.00 0.00 H new ATOM 0 HA HIS A 35 -1.611 8.848 -1.865 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -0.563 7.771 -4.497 1.00 0.00 H new ATOM 0 HB3 HIS A 35 0.165 8.980 -3.458 1.00 0.00 H new ATOM 0 HD2 HIS A 35 0.632 7.913 -0.810 1.00 0.00 H new ATOM 0 HE1 HIS A 35 2.026 4.235 -2.250 1.00 0.00 H new ATOM 0 HE2 HIS A 35 1.941 5.806 -0.248 1.00 0.00 H new