USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 177 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 11 CYS SG : rot -137:sc= 1.47 USER MOD Set 1.2: A 14 CYS SG : rot 155:sc= 1.1 USER MOD Set 1.3: A 27 HIS : no HE2:sc= -1.68 K(o=1.7,f=0.63) USER MOD Set 1.4: A 28 LYS NZ :NH3+ -99:sc= 0.981 (180deg=-0.167) USER MOD Set 1.5: A 32 CYS SG : rot 41:sc= -0.133 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot -4:sc= 0.404 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0217 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 ASN :FLIP amide:sc= -4.13! F(o=-5.8,f=-4.1!) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -157:sc= -0.318 (180deg=-1.1) USER MOD Single : A 23 THR OG1 : rot 180:sc=-0.00193 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 GLN : amide:sc= -0.0942 X(o=-0.094,f=0.12) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 133 N TYR A 10 -7.027 1.013 -4.164 1.00 0.00 N ATOM 134 CA TYR A 10 -7.796 -0.162 -3.773 1.00 0.00 C ATOM 135 C TYR A 10 -7.215 -1.428 -4.396 1.00 0.00 C ATOM 136 O TYR A 10 -7.352 -1.659 -5.597 1.00 0.00 O ATOM 137 CB TYR A 10 -9.260 0.002 -4.189 1.00 0.00 C ATOM 138 CG TYR A 10 -10.125 -1.194 -3.858 1.00 0.00 C ATOM 139 CD1 TYR A 10 -10.345 -1.575 -2.541 1.00 0.00 C ATOM 140 CD2 TYR A 10 -10.723 -1.942 -4.866 1.00 0.00 C ATOM 141 CE1 TYR A 10 -11.134 -2.668 -2.236 1.00 0.00 C ATOM 142 CE2 TYR A 10 -11.514 -3.035 -4.569 1.00 0.00 C ATOM 143 CZ TYR A 10 -11.717 -3.394 -3.253 1.00 0.00 C ATOM 144 OH TYR A 10 -12.504 -4.482 -2.953 1.00 0.00 O ATOM 0 HA TYR A 10 -7.741 -0.258 -2.689 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -9.671 0.884 -3.697 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -9.305 0.185 -5.263 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -9.892 -1.008 -1.741 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -10.567 -1.664 -5.898 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -11.293 -2.952 -1.206 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -11.971 -3.606 -5.364 1.00 0.00 H new ATOM 0 HH TYR A 10 -12.839 -4.882 -3.783 1.00 0.00 H new ATOM 154 N CYS A 11 -6.570 -2.247 -3.571 1.00 0.00 N ATOM 155 CA CYS A 11 -5.975 -3.491 -4.042 1.00 0.00 C ATOM 156 C CYS A 11 -7.013 -4.609 -4.059 1.00 0.00 C ATOM 157 O CYS A 11 -7.207 -5.305 -3.064 1.00 0.00 O ATOM 158 CB CYS A 11 -4.793 -3.886 -3.152 1.00 0.00 C ATOM 159 SG CYS A 11 -3.670 -5.108 -3.906 1.00 0.00 S ATOM 0 H CYS A 11 -6.447 -2.071 -2.574 1.00 0.00 H new ATOM 0 HA CYS A 11 -5.614 -3.335 -5.059 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.224 -2.990 -2.903 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.176 -4.290 -2.215 1.00 0.00 H new ATOM 0 HG CYS A 11 -3.352 -6.008 -3.023 1.00 0.00 H new ATOM 164 N SER A 12 -7.683 -4.769 -5.198 1.00 0.00 N ATOM 165 CA SER A 12 -8.709 -5.795 -5.350 1.00 0.00 C ATOM 166 C SER A 12 -8.194 -7.166 -4.922 1.00 0.00 C ATOM 167 O SER A 12 -8.903 -7.929 -4.265 1.00 0.00 O ATOM 168 CB SER A 12 -9.189 -5.852 -6.802 1.00 0.00 C ATOM 169 OG SER A 12 -10.168 -4.859 -7.055 1.00 0.00 O ATOM 0 H SER A 12 -7.532 -4.199 -6.030 1.00 0.00 H new ATOM 0 HA SER A 12 -9.544 -5.528 -4.702 1.00 0.00 H new ATOM 0 HB2 SER A 12 -8.342 -5.712 -7.474 1.00 0.00 H new ATOM 0 HB3 SER A 12 -9.603 -6.838 -7.013 1.00 0.00 H new ATOM 0 HG SER A 12 -10.378 -4.387 -6.222 1.00 0.00 H new ATOM 175 N THR A 13 -6.957 -7.475 -5.298 1.00 0.00 N ATOM 176 CA THR A 13 -6.351 -8.756 -4.952 1.00 0.00 C ATOM 177 C THR A 13 -6.319 -8.953 -3.440 1.00 0.00 C ATOM 178 O THR A 13 -6.662 -10.022 -2.935 1.00 0.00 O ATOM 179 CB THR A 13 -4.933 -8.842 -5.519 1.00 0.00 C ATOM 180 OG1 THR A 13 -4.882 -8.294 -6.824 1.00 0.00 O ATOM 181 CG2 THR A 13 -4.404 -10.258 -5.594 1.00 0.00 C ATOM 0 H THR A 13 -6.355 -6.857 -5.842 1.00 0.00 H new ATOM 0 HA THR A 13 -6.959 -9.547 -5.390 1.00 0.00 H new ATOM 0 HB THR A 13 -4.309 -8.275 -4.828 1.00 0.00 H new ATOM 0 HG1 THR A 13 -3.967 -8.356 -7.169 1.00 0.00 H new ATOM 0 HG21 THR A 13 -3.394 -10.248 -6.005 1.00 0.00 H new ATOM 0 HG22 THR A 13 -4.385 -10.693 -4.595 1.00 0.00 H new ATOM 0 HG23 THR A 13 -5.051 -10.855 -6.237 1.00 0.00 H new ATOM 189 N CYS A 14 -5.904 -7.916 -2.722 1.00 0.00 N ATOM 190 CA CYS A 14 -5.822 -7.969 -1.270 1.00 0.00 C ATOM 191 C CYS A 14 -7.182 -7.701 -0.630 1.00 0.00 C ATOM 192 O CYS A 14 -7.424 -8.079 0.517 1.00 0.00 O ATOM 193 CB CYS A 14 -4.806 -6.944 -0.774 1.00 0.00 C ATOM 194 SG CYS A 14 -3.069 -7.441 -1.009 1.00 0.00 S ATOM 0 H CYS A 14 -5.618 -7.024 -3.126 1.00 0.00 H new ATOM 0 HA CYS A 14 -5.503 -8.971 -0.983 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -4.976 -6.000 -1.293 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.980 -6.761 0.286 1.00 0.00 H new ATOM 0 HG CYS A 14 -2.318 -6.381 -1.064 1.00 0.00 H new ATOM 199 N ASP A 15 -8.065 -7.044 -1.377 1.00 0.00 N ATOM 200 CA ASP A 15 -9.399 -6.720 -0.886 1.00 0.00 C ATOM 201 C ASP A 15 -9.335 -5.638 0.187 1.00 0.00 C ATOM 202 O ASP A 15 -9.906 -5.784 1.268 1.00 0.00 O ATOM 203 CB ASP A 15 -10.094 -7.969 -0.336 1.00 0.00 C ATOM 204 CG ASP A 15 -9.710 -9.233 -1.083 1.00 0.00 C ATOM 205 OD1 ASP A 15 -10.253 -9.460 -2.185 1.00 0.00 O ATOM 206 OD2 ASP A 15 -8.866 -9.994 -0.566 1.00 0.00 O ATOM 0 H ASP A 15 -7.879 -6.725 -2.328 1.00 0.00 H new ATOM 0 HA ASP A 15 -9.981 -6.340 -1.726 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -9.842 -8.085 0.718 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -11.174 -7.833 -0.393 1.00 0.00 H new ATOM 211 N ILE A 16 -8.637 -4.549 -0.122 1.00 0.00 N ATOM 212 CA ILE A 16 -8.497 -3.437 0.812 1.00 0.00 C ATOM 213 C ILE A 16 -8.337 -2.117 0.064 1.00 0.00 C ATOM 214 O ILE A 16 -8.035 -2.101 -1.129 1.00 0.00 O ATOM 215 CB ILE A 16 -7.290 -3.630 1.752 1.00 0.00 C ATOM 216 CG1 ILE A 16 -7.167 -5.095 2.178 1.00 0.00 C ATOM 217 CG2 ILE A 16 -7.419 -2.729 2.971 1.00 0.00 C ATOM 218 CD1 ILE A 16 -5.989 -5.363 3.091 1.00 0.00 C ATOM 0 H ILE A 16 -8.159 -4.413 -1.013 1.00 0.00 H new ATOM 0 HA ILE A 16 -9.407 -3.412 1.411 1.00 0.00 H new ATOM 0 HB ILE A 16 -6.385 -3.354 1.211 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -8.084 -5.396 2.684 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -7.075 -5.717 1.288 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -6.560 -2.877 3.625 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -7.457 -1.688 2.651 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -8.333 -2.976 3.511 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -5.964 -6.421 3.352 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -5.064 -5.094 2.580 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -6.089 -4.767 3.998 1.00 0.00 H new ATOM 230 N SER A 17 -8.541 -1.012 0.772 1.00 0.00 N ATOM 231 CA SER A 17 -8.420 0.313 0.174 1.00 0.00 C ATOM 232 C SER A 17 -7.534 1.217 1.026 1.00 0.00 C ATOM 233 O SER A 17 -7.315 0.952 2.209 1.00 0.00 O ATOM 234 CB SER A 17 -9.802 0.947 0.003 1.00 0.00 C ATOM 235 OG SER A 17 -10.754 0.335 0.855 1.00 0.00 O ATOM 0 H SER A 17 -8.791 -1.007 1.761 1.00 0.00 H new ATOM 0 HA SER A 17 -7.956 0.200 -0.806 1.00 0.00 H new ATOM 0 HB2 SER A 17 -9.746 2.013 0.222 1.00 0.00 H new ATOM 0 HB3 SER A 17 -10.123 0.851 -1.034 1.00 0.00 H new ATOM 0 HG SER A 17 -11.628 0.760 0.727 1.00 0.00 H new ATOM 241 N PHE A 18 -7.028 2.285 0.417 1.00 0.00 N ATOM 242 CA PHE A 18 -6.165 3.229 1.120 1.00 0.00 C ATOM 243 C PHE A 18 -6.546 4.667 0.786 1.00 0.00 C ATOM 244 O PHE A 18 -6.687 5.029 -0.382 1.00 0.00 O ATOM 245 CB PHE A 18 -4.701 2.979 0.758 1.00 0.00 C ATOM 246 CG PHE A 18 -4.312 1.528 0.797 1.00 0.00 C ATOM 247 CD1 PHE A 18 -4.226 0.853 2.004 1.00 0.00 C ATOM 248 CD2 PHE A 18 -4.033 0.840 -0.373 1.00 0.00 C ATOM 249 CE1 PHE A 18 -3.868 -0.481 2.043 1.00 0.00 C ATOM 250 CE2 PHE A 18 -3.675 -0.494 -0.339 1.00 0.00 C ATOM 251 CZ PHE A 18 -3.593 -1.156 0.870 1.00 0.00 C ATOM 0 H PHE A 18 -7.200 2.519 -0.561 1.00 0.00 H new ATOM 0 HA PHE A 18 -6.298 3.077 2.191 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -4.510 3.371 -0.241 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -4.065 3.536 1.446 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -4.441 1.375 2.924 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -4.096 1.352 -1.322 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -3.803 -0.996 2.990 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -3.459 -1.019 -1.258 1.00 0.00 H new ATOM 0 HZ PHE A 18 -3.314 -2.199 0.898 1.00 0.00 H new ATOM 261 N ASN A 19 -6.710 5.486 1.821 1.00 0.00 N ATOM 262 CA ASN A 19 -7.074 6.885 1.638 1.00 0.00 C ATOM 263 C ASN A 19 -5.870 7.705 1.181 1.00 0.00 C ATOM 264 O ASN A 19 -6.017 8.698 0.467 1.00 0.00 O ATOM 265 CB ASN A 19 -7.634 7.463 2.939 1.00 0.00 C ATOM 266 CG ASN A 19 -6.701 7.246 4.115 1.00 0.00 C ATOM 267 OD1 ASN A 19 -6.975 6.215 4.906 1.00 0.00 O flip ATOM 268 ND2 ASN A 19 -5.745 7.998 4.311 1.00 0.00 N flip ATOM 0 H ASN A 19 -6.596 5.204 2.795 1.00 0.00 H new ATOM 0 HA ASN A 19 -7.841 6.937 0.866 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -7.813 8.531 2.812 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -8.598 7.002 3.153 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -5.572 8.778 3.677 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -5.127 7.840 5.107 1.00 0.00 H new ATOM 275 N TYR A 20 -4.681 7.282 1.598 1.00 0.00 N ATOM 276 CA TYR A 20 -3.452 7.976 1.232 1.00 0.00 C ATOM 277 C TYR A 20 -2.738 7.254 0.094 1.00 0.00 C ATOM 278 O TYR A 20 -2.538 6.041 0.145 1.00 0.00 O ATOM 279 CB TYR A 20 -2.524 8.085 2.443 1.00 0.00 C ATOM 280 CG TYR A 20 -3.164 8.754 3.638 1.00 0.00 C ATOM 281 CD1 TYR A 20 -3.911 9.915 3.492 1.00 0.00 C ATOM 282 CD2 TYR A 20 -3.020 8.222 4.914 1.00 0.00 C ATOM 283 CE1 TYR A 20 -4.496 10.529 4.582 1.00 0.00 C ATOM 284 CE2 TYR A 20 -3.603 8.830 6.010 1.00 0.00 C ATOM 285 CZ TYR A 20 -4.340 9.982 5.838 1.00 0.00 C ATOM 286 OH TYR A 20 -4.922 10.591 6.927 1.00 0.00 O ATOM 0 H TYR A 20 -4.543 6.462 2.189 1.00 0.00 H new ATOM 0 HA TYR A 20 -3.717 8.978 0.894 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -2.195 7.086 2.729 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.633 8.644 2.158 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -4.037 10.345 2.509 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -2.443 7.319 5.051 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -5.073 11.433 4.451 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -3.482 8.405 6.995 1.00 0.00 H new ATOM 0 HH TYR A 20 -4.717 10.079 7.737 1.00 0.00 H new ATOM 296 N VAL A 21 -2.356 8.008 -0.930 1.00 0.00 N ATOM 297 CA VAL A 21 -1.662 7.440 -2.079 1.00 0.00 C ATOM 298 C VAL A 21 -0.347 6.798 -1.653 1.00 0.00 C ATOM 299 O VAL A 21 0.054 5.765 -2.190 1.00 0.00 O ATOM 300 CB VAL A 21 -1.379 8.508 -3.156 1.00 0.00 C ATOM 301 CG1 VAL A 21 -0.717 7.881 -4.374 1.00 0.00 C ATOM 302 CG2 VAL A 21 -2.662 9.224 -3.550 1.00 0.00 C ATOM 0 H VAL A 21 -2.515 9.014 -0.988 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.318 6.680 -2.504 1.00 0.00 H new ATOM 0 HB VAL A 21 -0.692 9.243 -2.736 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -0.526 8.651 -5.121 1.00 0.00 H new ATOM 0 HG12 VAL A 21 0.226 7.420 -4.079 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.376 7.122 -4.796 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -2.442 9.973 -4.310 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.374 8.501 -3.948 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -3.091 9.711 -2.674 1.00 0.00 H new ATOM 312 N LYS A 22 0.318 7.415 -0.681 1.00 0.00 N ATOM 313 CA LYS A 22 1.587 6.901 -0.177 1.00 0.00 C ATOM 314 C LYS A 22 1.442 5.454 0.281 1.00 0.00 C ATOM 315 O LYS A 22 2.375 4.658 0.169 1.00 0.00 O ATOM 316 CB LYS A 22 2.097 7.767 0.976 1.00 0.00 C ATOM 317 CG LYS A 22 1.012 8.167 1.965 1.00 0.00 C ATOM 318 CD LYS A 22 0.819 9.675 2.005 1.00 0.00 C ATOM 319 CE LYS A 22 1.939 10.359 2.771 1.00 0.00 C ATOM 320 NZ LYS A 22 2.199 9.700 4.080 1.00 0.00 N ATOM 0 H LYS A 22 -0.001 8.271 -0.227 1.00 0.00 H new ATOM 0 HA LYS A 22 2.312 6.936 -0.990 1.00 0.00 H new ATOM 0 HB2 LYS A 22 2.879 7.225 1.508 1.00 0.00 H new ATOM 0 HB3 LYS A 22 2.554 8.668 0.568 1.00 0.00 H new ATOM 0 HG2 LYS A 22 0.073 7.687 1.690 1.00 0.00 H new ATOM 0 HG3 LYS A 22 1.275 7.807 2.960 1.00 0.00 H new ATOM 0 HD2 LYS A 22 0.781 10.065 0.988 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -0.138 9.908 2.472 1.00 0.00 H new ATOM 0 HE2 LYS A 22 2.849 10.347 2.171 1.00 0.00 H new ATOM 0 HE3 LYS A 22 1.680 11.405 2.936 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 2.657 10.376 4.724 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 1.299 9.383 4.494 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 2.822 8.880 3.938 1.00 0.00 H new ATOM 334 N THR A 23 0.263 5.121 0.794 1.00 0.00 N ATOM 335 CA THR A 23 -0.012 3.771 1.266 1.00 0.00 C ATOM 336 C THR A 23 0.000 2.782 0.109 1.00 0.00 C ATOM 337 O THR A 23 0.641 1.733 0.180 1.00 0.00 O ATOM 338 CB THR A 23 -1.368 3.726 1.970 1.00 0.00 C ATOM 339 OG1 THR A 23 -1.420 4.669 3.025 1.00 0.00 O ATOM 340 CG2 THR A 23 -1.696 2.368 2.551 1.00 0.00 C ATOM 0 H THR A 23 -0.518 5.769 0.893 1.00 0.00 H new ATOM 0 HA THR A 23 0.770 3.490 1.972 1.00 0.00 H new ATOM 0 HB THR A 23 -2.100 3.960 1.197 1.00 0.00 H new ATOM 0 HG1 THR A 23 -2.297 4.624 3.461 1.00 0.00 H new ATOM 0 HG21 THR A 23 -2.671 2.406 3.036 1.00 0.00 H new ATOM 0 HG22 THR A 23 -1.716 1.626 1.753 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.937 2.093 3.283 1.00 0.00 H new ATOM 348 N TYR A 24 -0.711 3.124 -0.961 1.00 0.00 N ATOM 349 CA TYR A 24 -0.780 2.268 -2.137 1.00 0.00 C ATOM 350 C TYR A 24 0.605 2.071 -2.736 1.00 0.00 C ATOM 351 O TYR A 24 0.911 1.014 -3.289 1.00 0.00 O ATOM 352 CB TYR A 24 -1.722 2.870 -3.181 1.00 0.00 C ATOM 353 CG TYR A 24 -2.324 1.847 -4.117 1.00 0.00 C ATOM 354 CD1 TYR A 24 -2.847 0.655 -3.631 1.00 0.00 C ATOM 355 CD2 TYR A 24 -2.370 2.073 -5.487 1.00 0.00 C ATOM 356 CE1 TYR A 24 -3.398 -0.283 -4.484 1.00 0.00 C ATOM 357 CE2 TYR A 24 -2.920 1.141 -6.347 1.00 0.00 C ATOM 358 CZ TYR A 24 -3.432 -0.035 -5.840 1.00 0.00 C ATOM 359 OH TYR A 24 -3.980 -0.966 -6.693 1.00 0.00 O ATOM 0 H TYR A 24 -1.247 3.988 -1.036 1.00 0.00 H new ATOM 0 HA TYR A 24 -1.169 1.297 -1.831 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -2.526 3.399 -2.670 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -1.176 3.609 -3.767 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -2.823 0.458 -2.569 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -1.969 2.993 -5.887 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -3.800 -1.205 -4.090 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -2.949 1.333 -7.409 1.00 0.00 H new ATOM 0 HH TYR A 24 -3.927 -0.637 -7.615 1.00 0.00 H new ATOM 369 N LEU A 25 1.443 3.093 -2.615 1.00 0.00 N ATOM 370 CA LEU A 25 2.801 3.028 -3.137 1.00 0.00 C ATOM 371 C LEU A 25 3.625 2.032 -2.334 1.00 0.00 C ATOM 372 O LEU A 25 4.159 1.066 -2.878 1.00 0.00 O ATOM 373 CB LEU A 25 3.457 4.410 -3.098 1.00 0.00 C ATOM 374 CG LEU A 25 3.367 5.206 -4.401 1.00 0.00 C ATOM 375 CD1 LEU A 25 1.922 5.314 -4.862 1.00 0.00 C ATOM 376 CD2 LEU A 25 3.977 6.588 -4.223 1.00 0.00 C ATOM 0 H LEU A 25 1.206 3.975 -2.161 1.00 0.00 H new ATOM 0 HA LEU A 25 2.758 2.694 -4.174 1.00 0.00 H new ATOM 0 HB2 LEU A 25 2.994 4.993 -2.301 1.00 0.00 H new ATOM 0 HB3 LEU A 25 4.508 4.289 -2.836 1.00 0.00 H new ATOM 0 HG LEU A 25 3.932 4.677 -5.168 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.878 5.884 -5.790 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.518 4.316 -5.029 1.00 0.00 H new ATOM 0 HD13 LEU A 25 1.333 5.820 -4.097 1.00 0.00 H new ATOM 0 HD21 LEU A 25 3.905 7.141 -5.160 1.00 0.00 H new ATOM 0 HD22 LEU A 25 3.439 7.125 -3.442 1.00 0.00 H new ATOM 0 HD23 LEU A 25 5.025 6.489 -3.940 1.00 0.00 H new ATOM 388 N ALA A 26 3.711 2.271 -1.033 1.00 0.00 N ATOM 389 CA ALA A 26 4.454 1.396 -0.144 1.00 0.00 C ATOM 390 C ALA A 26 3.850 -0.004 -0.123 1.00 0.00 C ATOM 391 O ALA A 26 4.506 -0.969 0.269 1.00 0.00 O ATOM 392 CB ALA A 26 4.495 1.979 1.261 1.00 0.00 C ATOM 0 H ALA A 26 3.273 3.067 -0.570 1.00 0.00 H new ATOM 0 HA ALA A 26 5.474 1.318 -0.520 1.00 0.00 H new ATOM 0 HB1 ALA A 26 5.055 1.312 1.916 1.00 0.00 H new ATOM 0 HB2 ALA A 26 4.980 2.955 1.236 1.00 0.00 H new ATOM 0 HB3 ALA A 26 3.479 2.089 1.639 1.00 0.00 H new ATOM 398 N HIS A 27 2.594 -0.107 -0.548 1.00 0.00 N ATOM 399 CA HIS A 27 1.898 -1.387 -0.580 1.00 0.00 C ATOM 400 C HIS A 27 2.454 -2.278 -1.683 1.00 0.00 C ATOM 401 O HIS A 27 2.917 -3.388 -1.422 1.00 0.00 O ATOM 402 CB HIS A 27 0.398 -1.169 -0.786 1.00 0.00 C ATOM 403 CG HIS A 27 -0.404 -2.433 -0.741 1.00 0.00 C ATOM 404 ND1 HIS A 27 -0.996 -2.927 0.399 1.00 0.00 N ATOM 405 CD2 HIS A 27 -0.706 -3.311 -1.731 1.00 0.00 C ATOM 406 CE1 HIS A 27 -1.625 -4.066 0.075 1.00 0.00 C ATOM 407 NE2 HIS A 27 -1.479 -4.342 -1.207 1.00 0.00 N ATOM 0 H HIS A 27 2.038 0.683 -0.875 1.00 0.00 H new ATOM 0 HA HIS A 27 2.056 -1.885 0.377 1.00 0.00 H new ATOM 0 HB2 HIS A 27 0.030 -0.488 -0.019 1.00 0.00 H new ATOM 0 HB3 HIS A 27 0.239 -0.682 -1.748 1.00 0.00 H new ATOM 0 HD1 HIS A 27 -0.962 -2.502 1.326 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -0.396 -3.223 -2.762 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -2.179 -4.677 0.772 1.00 0.00 H new ATOM 415 N LYS A 28 2.413 -1.785 -2.916 1.00 0.00 N ATOM 416 CA LYS A 28 2.922 -2.539 -4.053 1.00 0.00 C ATOM 417 C LYS A 28 4.437 -2.707 -3.961 1.00 0.00 C ATOM 418 O LYS A 28 5.016 -3.572 -4.620 1.00 0.00 O ATOM 419 CB LYS A 28 2.552 -1.840 -5.363 1.00 0.00 C ATOM 420 CG LYS A 28 1.354 -2.457 -6.065 1.00 0.00 C ATOM 421 CD LYS A 28 0.049 -2.056 -5.397 1.00 0.00 C ATOM 422 CE LYS A 28 -1.104 -2.935 -5.855 1.00 0.00 C ATOM 423 NZ LYS A 28 -1.002 -4.317 -5.310 1.00 0.00 N ATOM 0 H LYS A 28 2.033 -0.868 -3.152 1.00 0.00 H new ATOM 0 HA LYS A 28 2.464 -3.528 -4.036 1.00 0.00 H new ATOM 0 HB2 LYS A 28 2.341 -0.790 -5.158 1.00 0.00 H new ATOM 0 HB3 LYS A 28 3.410 -1.868 -6.035 1.00 0.00 H new ATOM 0 HG2 LYS A 28 1.341 -2.143 -7.109 1.00 0.00 H new ATOM 0 HG3 LYS A 28 1.448 -3.543 -6.060 1.00 0.00 H new ATOM 0 HD2 LYS A 28 0.156 -2.129 -4.315 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -0.173 -1.014 -5.626 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -2.047 -2.489 -5.539 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -1.119 -2.975 -6.944 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -0.595 -4.946 -6.032 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -0.391 -4.314 -4.469 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -1.949 -4.658 -5.049 1.00 0.00 H new ATOM 437 N GLN A 29 5.074 -1.875 -3.141 1.00 0.00 N ATOM 438 CA GLN A 29 6.518 -1.931 -2.967 1.00 0.00 C ATOM 439 C GLN A 29 6.945 -3.250 -2.330 1.00 0.00 C ATOM 440 O GLN A 29 7.652 -4.046 -2.947 1.00 0.00 O ATOM 441 CB GLN A 29 6.993 -0.760 -2.105 1.00 0.00 C ATOM 442 CG GLN A 29 7.275 0.505 -2.899 1.00 0.00 C ATOM 443 CD GLN A 29 7.832 1.622 -2.038 1.00 0.00 C ATOM 444 OE1 GLN A 29 8.884 1.476 -1.415 1.00 0.00 O ATOM 445 NE2 GLN A 29 7.127 2.747 -1.999 1.00 0.00 N ATOM 0 H GLN A 29 4.610 -1.155 -2.587 1.00 0.00 H new ATOM 0 HA GLN A 29 6.978 -1.862 -3.953 1.00 0.00 H new ATOM 0 HB2 GLN A 29 6.236 -0.544 -1.351 1.00 0.00 H new ATOM 0 HB3 GLN A 29 7.898 -1.055 -1.573 1.00 0.00 H new ATOM 0 HG2 GLN A 29 7.983 0.279 -3.697 1.00 0.00 H new ATOM 0 HG3 GLN A 29 6.355 0.843 -3.376 1.00 0.00 H new ATOM 0 HE21 GLN A 29 6.260 2.824 -2.531 1.00 0.00 H new ATOM 0 HE22 GLN A 29 7.452 3.533 -1.437 1.00 0.00 H new ATOM 454 N PHE A 30 6.521 -3.473 -1.088 1.00 0.00 N ATOM 455 CA PHE A 30 6.878 -4.692 -0.374 1.00 0.00 C ATOM 456 C PHE A 30 5.817 -5.086 0.651 1.00 0.00 C ATOM 457 O PHE A 30 6.099 -5.833 1.588 1.00 0.00 O ATOM 458 CB PHE A 30 8.213 -4.509 0.338 1.00 0.00 C ATOM 459 CG PHE A 30 8.501 -3.091 0.744 1.00 0.00 C ATOM 460 CD1 PHE A 30 7.876 -2.534 1.850 1.00 0.00 C ATOM 461 CD2 PHE A 30 9.392 -2.315 0.022 1.00 0.00 C ATOM 462 CE1 PHE A 30 8.136 -1.230 2.225 1.00 0.00 C ATOM 463 CE2 PHE A 30 9.657 -1.010 0.393 1.00 0.00 C ATOM 464 CZ PHE A 30 9.027 -0.467 1.496 1.00 0.00 C ATOM 0 H PHE A 30 5.933 -2.828 -0.559 1.00 0.00 H new ATOM 0 HA PHE A 30 6.951 -5.489 -1.114 1.00 0.00 H new ATOM 0 HB2 PHE A 30 8.229 -5.141 1.226 1.00 0.00 H new ATOM 0 HB3 PHE A 30 9.012 -4.858 -0.316 1.00 0.00 H new ATOM 0 HD1 PHE A 30 7.179 -3.126 2.424 1.00 0.00 H new ATOM 0 HD2 PHE A 30 9.886 -2.735 -0.842 1.00 0.00 H new ATOM 0 HE1 PHE A 30 7.643 -0.807 3.088 1.00 0.00 H new ATOM 0 HE2 PHE A 30 10.355 -0.416 -0.178 1.00 0.00 H new ATOM 0 HZ PHE A 30 9.231 0.553 1.788 1.00 0.00 H new ATOM 474 N TYR A 31 4.602 -4.589 0.475 1.00 0.00 N ATOM 475 CA TYR A 31 3.513 -4.905 1.395 1.00 0.00 C ATOM 476 C TYR A 31 2.500 -5.839 0.742 1.00 0.00 C ATOM 477 O TYR A 31 1.760 -6.546 1.426 1.00 0.00 O ATOM 478 CB TYR A 31 2.822 -3.624 1.865 1.00 0.00 C ATOM 479 CG TYR A 31 2.641 -3.548 3.365 1.00 0.00 C ATOM 480 CD1 TYR A 31 1.529 -4.112 3.978 1.00 0.00 C ATOM 481 CD2 TYR A 31 3.581 -2.913 4.166 1.00 0.00 C ATOM 482 CE1 TYR A 31 1.360 -4.046 5.348 1.00 0.00 C ATOM 483 CE2 TYR A 31 3.419 -2.843 5.537 1.00 0.00 C ATOM 484 CZ TYR A 31 2.308 -3.410 6.123 1.00 0.00 C ATOM 485 OH TYR A 31 2.142 -3.343 7.487 1.00 0.00 O ATOM 0 H TYR A 31 4.343 -3.968 -0.292 1.00 0.00 H new ATOM 0 HA TYR A 31 3.939 -5.413 2.260 1.00 0.00 H new ATOM 0 HB2 TYR A 31 3.405 -2.764 1.534 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.846 -3.551 1.386 1.00 0.00 H new ATOM 0 HD1 TYR A 31 0.785 -4.610 3.374 1.00 0.00 H new ATOM 0 HD2 TYR A 31 4.453 -2.467 3.710 1.00 0.00 H new ATOM 0 HE1 TYR A 31 0.490 -4.490 5.810 1.00 0.00 H new ATOM 0 HE2 TYR A 31 4.160 -2.346 6.146 1.00 0.00 H new ATOM 0 HH TYR A 31 2.898 -2.863 7.885 1.00 0.00 H new ATOM 495 N CYS A 32 2.472 -5.836 -0.586 1.00 0.00 N ATOM 496 CA CYS A 32 1.553 -6.683 -1.334 1.00 0.00 C ATOM 497 C CYS A 32 2.176 -8.047 -1.611 1.00 0.00 C ATOM 498 O CYS A 32 3.155 -8.154 -2.349 1.00 0.00 O ATOM 499 CB CYS A 32 1.174 -6.004 -2.649 1.00 0.00 C ATOM 500 SG CYS A 32 -0.296 -6.717 -3.457 1.00 0.00 S ATOM 0 H CYS A 32 3.077 -5.255 -1.167 1.00 0.00 H new ATOM 0 HA CYS A 32 0.655 -6.832 -0.734 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.994 -4.946 -2.461 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.019 -6.067 -3.335 1.00 0.00 H new ATOM 0 HG CYS A 32 -1.197 -6.985 -2.559 1.00 0.00 H new