USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 193 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 -153:sc= 0.439 USER MOD Set 1.2: A 14 CYS SG : rot 145:sc= 0.454 USER MOD Set 1.3: A 24 TYR OH : rot 57:sc= 0.156 USER MOD Set 1.4: A 27 HIS : no HE2:sc= 0.295 K(o=1.4,f=-1.1) USER MOD Set 1.5: A 28 LYS NZ :NH3+ 179:sc= -0.0101 (180deg=-0.012) USER MOD Set 1.6: A 32 HIS : no HD1:sc= 0.114 K(o=1.4,f=-1.1) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 TYR OH : rot 29:sc= 0.438 USER MOD Single : A 12 SER OG : rot 180:sc= 0.0433 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc=-0.00103 X(o=-0.001,f=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -166:sc= 0 (180deg=-0.158) USER MOD Single : A 23 THR OG1 : rot 180:sc= -1.02 USER MOD Single : A 29 GLN : amide:sc= -0.595 K(o=-0.6,f=-1.9!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 111 N LYS A 9 -5.953 2.905 -1.191 1.00 0.00 N ATOM 112 CA LYS A 9 -4.759 2.544 -0.434 1.00 0.00 C ATOM 113 C LYS A 9 -5.087 1.533 0.661 1.00 0.00 C ATOM 114 O LYS A 9 -4.810 1.762 1.839 1.00 0.00 O ATOM 115 CB LYS A 9 -4.128 3.795 0.176 1.00 0.00 C ATOM 116 CG LYS A 9 -5.136 4.749 0.798 1.00 0.00 C ATOM 117 CD LYS A 9 -4.575 6.158 0.909 1.00 0.00 C ATOM 118 CE LYS A 9 -5.167 6.900 2.097 1.00 0.00 C ATOM 119 NZ LYS A 9 -5.396 8.340 1.794 1.00 0.00 N ATOM 0 HA LYS A 9 -4.048 2.082 -1.119 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -3.409 3.494 0.938 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -3.571 4.324 -0.597 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -6.044 4.764 0.195 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -5.417 4.389 1.788 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -3.491 6.112 1.010 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -4.787 6.709 -0.008 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -6.110 6.435 2.382 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -4.496 6.811 2.952 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -5.800 8.810 2.629 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -4.492 8.791 1.546 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -6.056 8.426 0.995 1.00 0.00 H new ATOM 133 N TYR A 10 -5.676 0.412 0.262 1.00 0.00 N ATOM 134 CA TYR A 10 -6.041 -0.644 1.200 1.00 0.00 C ATOM 135 C TYR A 10 -6.112 -1.988 0.484 1.00 0.00 C ATOM 136 O TYR A 10 -6.784 -2.120 -0.538 1.00 0.00 O ATOM 137 CB TYR A 10 -7.388 -0.325 1.855 1.00 0.00 C ATOM 138 CG TYR A 10 -7.884 -1.406 2.792 1.00 0.00 C ATOM 139 CD1 TYR A 10 -8.402 -2.596 2.298 1.00 0.00 C ATOM 140 CD2 TYR A 10 -7.836 -1.232 4.169 1.00 0.00 C ATOM 141 CE1 TYR A 10 -8.857 -3.584 3.150 1.00 0.00 C ATOM 142 CE2 TYR A 10 -8.290 -2.217 5.028 1.00 0.00 C ATOM 143 CZ TYR A 10 -8.798 -3.390 4.513 1.00 0.00 C ATOM 144 OH TYR A 10 -9.251 -4.371 5.365 1.00 0.00 O ATOM 0 H TYR A 10 -5.912 0.210 -0.709 1.00 0.00 H new ATOM 0 HA TYR A 10 -5.276 -0.701 1.975 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -7.300 0.610 2.408 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -8.132 -0.164 1.075 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -8.450 -2.752 1.230 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -7.438 -0.314 4.575 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -9.257 -4.504 2.750 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -8.247 -2.067 6.097 1.00 0.00 H new ATOM 0 HH TYR A 10 -9.143 -5.248 4.941 1.00 0.00 H new ATOM 154 N CYS A 11 -5.410 -2.981 1.018 1.00 0.00 N ATOM 155 CA CYS A 11 -5.400 -4.308 0.413 1.00 0.00 C ATOM 156 C CYS A 11 -6.592 -5.138 0.878 1.00 0.00 C ATOM 157 O CYS A 11 -6.815 -5.312 2.076 1.00 0.00 O ATOM 158 CB CYS A 11 -4.096 -5.042 0.730 1.00 0.00 C ATOM 159 SG CYS A 11 -3.796 -6.486 -0.338 1.00 0.00 S ATOM 0 H CYS A 11 -4.844 -2.894 1.862 1.00 0.00 H new ATOM 0 HA CYS A 11 -5.475 -4.175 -0.666 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.263 -4.346 0.629 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -4.115 -5.367 1.770 1.00 0.00 H new ATOM 0 HG CYS A 11 -3.057 -7.348 0.295 1.00 0.00 H new ATOM 164 N SER A 12 -7.351 -5.650 -0.086 1.00 0.00 N ATOM 165 CA SER A 12 -8.524 -6.471 0.201 1.00 0.00 C ATOM 166 C SER A 12 -8.148 -7.941 0.382 1.00 0.00 C ATOM 167 O SER A 12 -8.998 -8.823 0.267 1.00 0.00 O ATOM 168 CB SER A 12 -9.553 -6.332 -0.922 1.00 0.00 C ATOM 169 OG SER A 12 -8.919 -6.154 -2.177 1.00 0.00 O ATOM 0 H SER A 12 -7.173 -5.510 -1.080 1.00 0.00 H new ATOM 0 HA SER A 12 -8.957 -6.116 1.136 1.00 0.00 H new ATOM 0 HB2 SER A 12 -10.184 -7.220 -0.953 1.00 0.00 H new ATOM 0 HB3 SER A 12 -10.206 -5.484 -0.718 1.00 0.00 H new ATOM 0 HG SER A 12 -9.599 -6.069 -2.878 1.00 0.00 H new ATOM 175 N THR A 13 -6.874 -8.199 0.658 1.00 0.00 N ATOM 176 CA THR A 13 -6.395 -9.561 0.844 1.00 0.00 C ATOM 177 C THR A 13 -5.500 -9.660 2.074 1.00 0.00 C ATOM 178 O THR A 13 -5.506 -10.670 2.777 1.00 0.00 O ATOM 179 CB THR A 13 -5.631 -10.027 -0.395 1.00 0.00 C ATOM 180 OG1 THR A 13 -6.438 -9.913 -1.554 1.00 0.00 O ATOM 181 CG2 THR A 13 -5.159 -11.462 -0.302 1.00 0.00 C ATOM 0 H THR A 13 -6.156 -7.482 0.758 1.00 0.00 H new ATOM 0 HA THR A 13 -7.260 -10.207 0.994 1.00 0.00 H new ATOM 0 HB THR A 13 -4.757 -9.378 -0.457 1.00 0.00 H new ATOM 0 HG1 THR A 13 -5.931 -10.214 -2.337 1.00 0.00 H new ATOM 0 HG21 THR A 13 -4.624 -11.729 -1.214 1.00 0.00 H new ATOM 0 HG22 THR A 13 -4.494 -11.571 0.554 1.00 0.00 H new ATOM 0 HG23 THR A 13 -6.019 -12.121 -0.180 1.00 0.00 H new ATOM 189 N CYS A 14 -4.731 -8.607 2.330 1.00 0.00 N ATOM 190 CA CYS A 14 -3.834 -8.583 3.481 1.00 0.00 C ATOM 191 C CYS A 14 -4.446 -7.806 4.646 1.00 0.00 C ATOM 192 O CYS A 14 -3.876 -7.761 5.736 1.00 0.00 O ATOM 193 CB CYS A 14 -2.489 -7.967 3.096 1.00 0.00 C ATOM 194 SG CYS A 14 -1.636 -8.829 1.738 1.00 0.00 S ATOM 0 H CYS A 14 -4.710 -7.762 1.759 1.00 0.00 H new ATOM 0 HA CYS A 14 -3.678 -9.613 3.801 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.647 -6.927 2.809 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.840 -7.961 3.972 1.00 0.00 H new ATOM 0 HG CYS A 14 -0.996 -7.964 1.009 1.00 0.00 H new ATOM 199 N ASP A 15 -5.605 -7.194 4.413 1.00 0.00 N ATOM 200 CA ASP A 15 -6.280 -6.421 5.449 1.00 0.00 C ATOM 201 C ASP A 15 -5.380 -5.302 5.955 1.00 0.00 C ATOM 202 O ASP A 15 -5.356 -4.995 7.147 1.00 0.00 O ATOM 203 CB ASP A 15 -6.689 -7.335 6.604 1.00 0.00 C ATOM 204 CG ASP A 15 -8.171 -7.247 6.914 1.00 0.00 C ATOM 205 OD1 ASP A 15 -8.953 -6.933 5.993 1.00 0.00 O ATOM 206 OD2 ASP A 15 -8.549 -7.493 8.079 1.00 0.00 O ATOM 0 H ASP A 15 -6.094 -7.219 3.518 1.00 0.00 H new ATOM 0 HA ASP A 15 -7.176 -5.973 5.019 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -6.433 -8.365 6.357 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -6.118 -7.069 7.494 1.00 0.00 H new ATOM 211 N ILE A 16 -4.640 -4.699 5.035 1.00 0.00 N ATOM 212 CA ILE A 16 -3.730 -3.613 5.374 1.00 0.00 C ATOM 213 C ILE A 16 -4.167 -2.310 4.715 1.00 0.00 C ATOM 214 O ILE A 16 -4.949 -2.316 3.765 1.00 0.00 O ATOM 215 CB ILE A 16 -2.283 -3.930 4.943 1.00 0.00 C ATOM 216 CG1 ILE A 16 -1.941 -5.389 5.251 1.00 0.00 C ATOM 217 CG2 ILE A 16 -1.306 -2.995 5.638 1.00 0.00 C ATOM 218 CD1 ILE A 16 -1.980 -5.721 6.727 1.00 0.00 C ATOM 0 H ILE A 16 -4.652 -4.944 4.045 1.00 0.00 H new ATOM 0 HA ILE A 16 -3.761 -3.503 6.458 1.00 0.00 H new ATOM 0 HB ILE A 16 -2.201 -3.777 3.867 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -2.640 -6.037 4.723 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -0.947 -5.610 4.863 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -0.290 -3.232 5.323 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -1.537 -1.964 5.372 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -1.390 -3.119 6.718 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -1.727 -6.772 6.870 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -1.260 -5.099 7.259 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -2.981 -5.532 7.116 1.00 0.00 H new ATOM 230 N SER A 17 -3.656 -1.196 5.224 1.00 0.00 N ATOM 231 CA SER A 17 -3.992 0.114 4.683 1.00 0.00 C ATOM 232 C SER A 17 -2.733 0.939 4.442 1.00 0.00 C ATOM 233 O SER A 17 -1.673 0.649 4.998 1.00 0.00 O ATOM 234 CB SER A 17 -4.932 0.858 5.635 1.00 0.00 C ATOM 235 OG SER A 17 -4.852 0.330 6.948 1.00 0.00 O ATOM 0 H SER A 17 -3.007 -1.174 6.011 1.00 0.00 H new ATOM 0 HA SER A 17 -4.498 -0.032 3.729 1.00 0.00 H new ATOM 0 HB2 SER A 17 -4.676 1.917 5.650 1.00 0.00 H new ATOM 0 HB3 SER A 17 -5.957 0.783 5.271 1.00 0.00 H new ATOM 0 HG SER A 17 -5.461 0.824 7.537 1.00 0.00 H new ATOM 241 N PHE A 18 -2.855 1.965 3.608 1.00 0.00 N ATOM 242 CA PHE A 18 -1.733 2.828 3.290 1.00 0.00 C ATOM 243 C PHE A 18 -2.165 4.290 3.275 1.00 0.00 C ATOM 244 O PHE A 18 -3.218 4.632 2.741 1.00 0.00 O ATOM 245 CB PHE A 18 -1.146 2.433 1.936 1.00 0.00 C ATOM 246 CG PHE A 18 -0.532 1.062 1.931 1.00 0.00 C ATOM 247 CD1 PHE A 18 0.739 0.854 2.443 1.00 0.00 C ATOM 248 CD2 PHE A 18 -1.231 -0.020 1.421 1.00 0.00 C ATOM 249 CE1 PHE A 18 1.300 -0.409 2.444 1.00 0.00 C ATOM 250 CE2 PHE A 18 -0.674 -1.283 1.419 1.00 0.00 C ATOM 251 CZ PHE A 18 0.593 -1.479 1.931 1.00 0.00 C ATOM 0 H PHE A 18 -3.725 2.217 3.140 1.00 0.00 H new ATOM 0 HA PHE A 18 -0.969 2.708 4.059 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -1.931 2.474 1.181 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -0.389 3.163 1.649 1.00 0.00 H new ATOM 0 HD1 PHE A 18 1.296 1.687 2.845 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -2.223 0.126 1.020 1.00 0.00 H new ATOM 0 HE1 PHE A 18 2.291 -0.559 2.846 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -1.229 -2.118 1.017 1.00 0.00 H new ATOM 0 HZ PHE A 18 1.030 -2.467 1.930 1.00 0.00 H new ATOM 261 N ASN A 19 -1.347 5.146 3.870 1.00 0.00 N ATOM 262 CA ASN A 19 -1.646 6.574 3.928 1.00 0.00 C ATOM 263 C ASN A 19 -1.167 7.294 2.666 1.00 0.00 C ATOM 264 O ASN A 19 -1.250 8.519 2.574 1.00 0.00 O ATOM 265 CB ASN A 19 -0.998 7.202 5.162 1.00 0.00 C ATOM 266 CG ASN A 19 -1.852 7.046 6.405 1.00 0.00 C ATOM 267 OD1 ASN A 19 -1.500 6.309 7.327 1.00 0.00 O ATOM 268 ND2 ASN A 19 -2.982 7.742 6.437 1.00 0.00 N ATOM 0 H ASN A 19 -0.471 4.879 4.320 1.00 0.00 H new ATOM 0 HA ASN A 19 -2.728 6.685 3.994 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -0.025 6.741 5.333 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -0.821 8.261 4.977 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -3.597 7.678 7.248 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -3.235 8.341 5.651 1.00 0.00 H new ATOM 275 N TYR A 20 -0.668 6.530 1.697 1.00 0.00 N ATOM 276 CA TYR A 20 -0.183 7.104 0.448 1.00 0.00 C ATOM 277 C TYR A 20 -0.384 6.129 -0.707 1.00 0.00 C ATOM 278 O TYR A 20 0.096 4.996 -0.666 1.00 0.00 O ATOM 279 CB TYR A 20 1.297 7.470 0.570 1.00 0.00 C ATOM 280 CG TYR A 20 1.545 8.732 1.366 1.00 0.00 C ATOM 281 CD1 TYR A 20 1.582 9.972 0.743 1.00 0.00 C ATOM 282 CD2 TYR A 20 1.742 8.682 2.740 1.00 0.00 C ATOM 283 CE1 TYR A 20 1.809 11.128 1.466 1.00 0.00 C ATOM 284 CE2 TYR A 20 1.969 9.833 3.471 1.00 0.00 C ATOM 285 CZ TYR A 20 2.001 11.052 2.829 1.00 0.00 C ATOM 286 OH TYR A 20 2.227 12.201 3.553 1.00 0.00 O ATOM 0 H TYR A 20 -0.590 5.515 1.754 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.756 8.008 0.244 1.00 0.00 H new ATOM 0 HB2 TYR A 20 1.830 6.643 1.040 1.00 0.00 H new ATOM 0 HB3 TYR A 20 1.716 7.592 -0.429 1.00 0.00 H new ATOM 0 HD1 TYR A 20 1.431 10.035 -0.325 1.00 0.00 H new ATOM 0 HD2 TYR A 20 1.717 7.728 3.246 1.00 0.00 H new ATOM 0 HE1 TYR A 20 1.836 12.085 0.966 1.00 0.00 H new ATOM 0 HE2 TYR A 20 2.120 9.777 4.539 1.00 0.00 H new ATOM 0 HH TYR A 20 2.341 11.974 4.500 1.00 0.00 H new ATOM 296 N VAL A 21 -1.096 6.576 -1.737 1.00 0.00 N ATOM 297 CA VAL A 21 -1.361 5.743 -2.905 1.00 0.00 C ATOM 298 C VAL A 21 -0.079 5.097 -3.421 1.00 0.00 C ATOM 299 O VAL A 21 -0.105 4.003 -3.985 1.00 0.00 O ATOM 300 CB VAL A 21 -2.007 6.555 -4.043 1.00 0.00 C ATOM 301 CG1 VAL A 21 -2.455 5.637 -5.169 1.00 0.00 C ATOM 302 CG2 VAL A 21 -3.174 7.376 -3.516 1.00 0.00 C ATOM 0 H VAL A 21 -1.500 7.511 -1.786 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.055 4.966 -2.586 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.261 7.242 -4.443 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -2.909 6.230 -5.963 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -1.593 5.099 -5.565 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -3.185 4.923 -4.788 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.618 7.943 -4.334 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.923 6.710 -3.087 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.818 8.064 -2.749 1.00 0.00 H new ATOM 312 N LYS A 22 1.042 5.781 -3.217 1.00 0.00 N ATOM 313 CA LYS A 22 2.336 5.274 -3.655 1.00 0.00 C ATOM 314 C LYS A 22 2.702 4.007 -2.893 1.00 0.00 C ATOM 315 O LYS A 22 3.292 3.083 -3.452 1.00 0.00 O ATOM 316 CB LYS A 22 3.419 6.336 -3.459 1.00 0.00 C ATOM 317 CG LYS A 22 3.097 7.663 -4.125 1.00 0.00 C ATOM 318 CD LYS A 22 2.845 7.493 -5.614 1.00 0.00 C ATOM 319 CE LYS A 22 3.122 8.778 -6.377 1.00 0.00 C ATOM 320 NZ LYS A 22 2.412 9.942 -5.780 1.00 0.00 N ATOM 0 H LYS A 22 1.080 6.688 -2.751 1.00 0.00 H new ATOM 0 HA LYS A 22 2.267 5.034 -4.716 1.00 0.00 H new ATOM 0 HB2 LYS A 22 3.566 6.501 -2.392 1.00 0.00 H new ATOM 0 HB3 LYS A 22 4.362 5.959 -3.856 1.00 0.00 H new ATOM 0 HG2 LYS A 22 2.218 8.104 -3.654 1.00 0.00 H new ATOM 0 HG3 LYS A 22 3.923 8.358 -3.972 1.00 0.00 H new ATOM 0 HD2 LYS A 22 3.478 6.695 -6.002 1.00 0.00 H new ATOM 0 HD3 LYS A 22 1.811 7.188 -5.776 1.00 0.00 H new ATOM 0 HE2 LYS A 22 4.195 8.972 -6.384 1.00 0.00 H new ATOM 0 HE3 LYS A 22 2.813 8.658 -7.415 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 2.428 10.739 -6.448 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 1.426 9.681 -5.577 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 2.885 10.221 -4.897 1.00 0.00 H new ATOM 334 N THR A 23 2.345 3.969 -1.615 1.00 0.00 N ATOM 335 CA THR A 23 2.636 2.810 -0.783 1.00 0.00 C ATOM 336 C THR A 23 1.770 1.629 -1.195 1.00 0.00 C ATOM 337 O THR A 23 2.237 0.491 -1.246 1.00 0.00 O ATOM 338 CB THR A 23 2.418 3.137 0.694 1.00 0.00 C ATOM 339 OG1 THR A 23 2.502 4.533 0.916 1.00 0.00 O ATOM 340 CG2 THR A 23 3.418 2.465 1.610 1.00 0.00 C ATOM 0 H THR A 23 1.856 4.724 -1.135 1.00 0.00 H new ATOM 0 HA THR A 23 3.683 2.542 -0.926 1.00 0.00 H new ATOM 0 HB THR A 23 1.423 2.759 0.930 1.00 0.00 H new ATOM 0 HG1 THR A 23 2.358 4.722 1.867 1.00 0.00 H new ATOM 0 HG21 THR A 23 3.206 2.739 2.643 1.00 0.00 H new ATOM 0 HG22 THR A 23 3.343 1.383 1.499 1.00 0.00 H new ATOM 0 HG23 THR A 23 4.426 2.788 1.348 1.00 0.00 H new ATOM 348 N TYR A 24 0.510 1.908 -1.505 1.00 0.00 N ATOM 349 CA TYR A 24 -0.411 0.866 -1.931 1.00 0.00 C ATOM 350 C TYR A 24 0.082 0.238 -3.224 1.00 0.00 C ATOM 351 O TYR A 24 -0.115 -0.953 -3.469 1.00 0.00 O ATOM 352 CB TYR A 24 -1.813 1.440 -2.124 1.00 0.00 C ATOM 353 CG TYR A 24 -2.855 0.395 -2.461 1.00 0.00 C ATOM 354 CD1 TYR A 24 -2.960 -0.773 -1.716 1.00 0.00 C ATOM 355 CD2 TYR A 24 -3.731 0.578 -3.522 1.00 0.00 C ATOM 356 CE1 TYR A 24 -3.910 -1.729 -2.020 1.00 0.00 C ATOM 357 CE2 TYR A 24 -4.684 -0.374 -3.833 1.00 0.00 C ATOM 358 CZ TYR A 24 -4.769 -1.525 -3.079 1.00 0.00 C ATOM 359 OH TYR A 24 -5.716 -2.475 -3.384 1.00 0.00 O ATOM 0 H TYR A 24 0.105 2.844 -1.469 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.456 0.099 -1.158 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -2.112 1.959 -1.213 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -1.786 2.184 -2.920 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -2.288 -0.936 -0.886 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -3.667 1.479 -4.114 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -3.979 -2.632 -1.431 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -5.358 -0.217 -4.662 1.00 0.00 H new ATOM 0 HH TYR A 24 -6.283 -2.635 -2.601 1.00 0.00 H new ATOM 369 N LEU A 25 0.746 1.047 -4.041 1.00 0.00 N ATOM 370 CA LEU A 25 1.296 0.574 -5.302 1.00 0.00 C ATOM 371 C LEU A 25 2.547 -0.244 -5.037 1.00 0.00 C ATOM 372 O LEU A 25 2.760 -1.297 -5.639 1.00 0.00 O ATOM 373 CB LEU A 25 1.619 1.752 -6.225 1.00 0.00 C ATOM 374 CG LEU A 25 0.402 2.506 -6.764 1.00 0.00 C ATOM 375 CD1 LEU A 25 0.797 3.905 -7.211 1.00 0.00 C ATOM 376 CD2 LEU A 25 -0.234 1.736 -7.912 1.00 0.00 C ATOM 0 H LEU A 25 0.916 2.035 -3.851 1.00 0.00 H new ATOM 0 HA LEU A 25 0.554 -0.053 -5.797 1.00 0.00 H new ATOM 0 HB2 LEU A 25 2.252 2.455 -5.684 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.202 1.383 -7.069 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.332 2.597 -5.963 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -0.081 4.427 -7.592 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.208 4.455 -6.364 1.00 0.00 H new ATOM 0 HD13 LEU A 25 1.548 3.837 -7.998 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -1.098 2.286 -8.284 1.00 0.00 H new ATOM 0 HD22 LEU A 25 0.492 1.615 -8.716 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.552 0.755 -7.560 1.00 0.00 H new ATOM 388 N ALA A 26 3.368 0.248 -4.118 1.00 0.00 N ATOM 389 CA ALA A 26 4.596 -0.431 -3.750 1.00 0.00 C ATOM 390 C ALA A 26 4.294 -1.794 -3.141 1.00 0.00 C ATOM 391 O ALA A 26 5.028 -2.755 -3.361 1.00 0.00 O ATOM 392 CB ALA A 26 5.403 0.419 -2.780 1.00 0.00 C ATOM 0 H ALA A 26 3.201 1.119 -3.614 1.00 0.00 H new ATOM 0 HA ALA A 26 5.188 -0.583 -4.652 1.00 0.00 H new ATOM 0 HB1 ALA A 26 6.321 -0.105 -2.514 1.00 0.00 H new ATOM 0 HB2 ALA A 26 5.651 1.371 -3.250 1.00 0.00 H new ATOM 0 HB3 ALA A 26 4.815 0.601 -1.880 1.00 0.00 H new ATOM 398 N HIS A 27 3.205 -1.875 -2.379 1.00 0.00 N ATOM 399 CA HIS A 27 2.814 -3.130 -1.749 1.00 0.00 C ATOM 400 C HIS A 27 2.486 -4.179 -2.807 1.00 0.00 C ATOM 401 O HIS A 27 3.064 -5.265 -2.818 1.00 0.00 O ATOM 402 CB HIS A 27 1.612 -2.917 -0.825 1.00 0.00 C ATOM 403 CG HIS A 27 1.013 -4.196 -0.321 1.00 0.00 C ATOM 404 ND1 HIS A 27 1.598 -4.992 0.637 1.00 0.00 N ATOM 405 CD2 HIS A 27 -0.132 -4.825 -0.684 1.00 0.00 C ATOM 406 CE1 HIS A 27 0.810 -6.060 0.819 1.00 0.00 C ATOM 407 NE2 HIS A 27 -0.254 -6.006 0.042 1.00 0.00 N ATOM 0 H HIS A 27 2.582 -1.091 -2.185 1.00 0.00 H new ATOM 0 HA HIS A 27 3.652 -3.488 -1.151 1.00 0.00 H new ATOM 0 HB2 HIS A 27 1.920 -2.309 0.026 1.00 0.00 H new ATOM 0 HB3 HIS A 27 0.848 -2.353 -1.360 1.00 0.00 H new ATOM 0 HD1 HIS A 27 2.475 -4.803 1.122 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -0.837 -4.467 -1.419 1.00 0.00 H new ATOM 0 HE1 HIS A 27 1.019 -6.861 1.512 1.00 0.00 H new ATOM 415 N LYS A 28 1.557 -3.845 -3.696 1.00 0.00 N ATOM 416 CA LYS A 28 1.156 -4.759 -4.759 1.00 0.00 C ATOM 417 C LYS A 28 2.350 -5.126 -5.633 1.00 0.00 C ATOM 418 O LYS A 28 2.434 -6.239 -6.153 1.00 0.00 O ATOM 419 CB LYS A 28 0.055 -4.129 -5.614 1.00 0.00 C ATOM 420 CG LYS A 28 -0.919 -5.142 -6.193 1.00 0.00 C ATOM 421 CD LYS A 28 -2.320 -4.562 -6.314 1.00 0.00 C ATOM 422 CE LYS A 28 -3.196 -4.980 -5.144 1.00 0.00 C ATOM 423 NZ LYS A 28 -2.702 -4.427 -3.853 1.00 0.00 N ATOM 0 H LYS A 28 1.068 -2.950 -3.702 1.00 0.00 H new ATOM 0 HA LYS A 28 0.770 -5.669 -4.299 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -0.498 -3.411 -5.008 1.00 0.00 H new ATOM 0 HB3 LYS A 28 0.514 -3.571 -6.430 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -0.571 -5.463 -7.175 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -0.944 -6.028 -5.558 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -2.263 -3.474 -6.357 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -2.774 -4.895 -7.247 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -4.218 -4.641 -5.317 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -3.227 -6.068 -5.084 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -3.337 -4.722 -3.084 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -1.743 -4.784 -3.667 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -2.681 -3.389 -3.906 1.00 0.00 H new ATOM 437 N GLN A 29 3.270 -4.180 -5.791 1.00 0.00 N ATOM 438 CA GLN A 29 4.461 -4.401 -6.604 1.00 0.00 C ATOM 439 C GLN A 29 5.571 -5.082 -5.802 1.00 0.00 C ATOM 440 O GLN A 29 6.594 -5.478 -6.362 1.00 0.00 O ATOM 441 CB GLN A 29 4.967 -3.072 -7.170 1.00 0.00 C ATOM 442 CG GLN A 29 5.284 -3.124 -8.656 1.00 0.00 C ATOM 443 CD GLN A 29 4.075 -3.477 -9.498 1.00 0.00 C ATOM 444 OE1 GLN A 29 3.717 -4.646 -9.633 1.00 0.00 O ATOM 445 NE2 GLN A 29 3.438 -2.462 -10.072 1.00 0.00 N ATOM 0 H GLN A 29 3.214 -3.254 -5.367 1.00 0.00 H new ATOM 0 HA GLN A 29 4.184 -5.063 -7.424 1.00 0.00 H new ATOM 0 HB2 GLN A 29 4.216 -2.302 -6.994 1.00 0.00 H new ATOM 0 HB3 GLN A 29 5.863 -2.773 -6.626 1.00 0.00 H new ATOM 0 HG2 GLN A 29 5.674 -2.157 -8.974 1.00 0.00 H new ATOM 0 HG3 GLN A 29 6.070 -3.858 -8.830 1.00 0.00 H new ATOM 0 HE21 GLN A 29 3.770 -1.508 -9.933 1.00 0.00 H new ATOM 0 HE22 GLN A 29 2.617 -2.637 -10.652 1.00 0.00 H new ATOM 454 N PHE A 30 5.375 -5.211 -4.490 1.00 0.00 N ATOM 455 CA PHE A 30 6.374 -5.839 -3.632 1.00 0.00 C ATOM 456 C PHE A 30 5.879 -7.177 -3.087 1.00 0.00 C ATOM 457 O PHE A 30 6.508 -8.214 -3.301 1.00 0.00 O ATOM 458 CB PHE A 30 6.731 -4.910 -2.470 1.00 0.00 C ATOM 459 CG PHE A 30 7.781 -3.893 -2.814 1.00 0.00 C ATOM 460 CD1 PHE A 30 7.677 -3.132 -3.967 1.00 0.00 C ATOM 461 CD2 PHE A 30 8.874 -3.700 -1.983 1.00 0.00 C ATOM 462 CE1 PHE A 30 8.643 -2.197 -4.286 1.00 0.00 C ATOM 463 CE2 PHE A 30 9.842 -2.765 -2.297 1.00 0.00 C ATOM 464 CZ PHE A 30 9.726 -2.012 -3.449 1.00 0.00 C ATOM 0 H PHE A 30 4.538 -4.891 -4.002 1.00 0.00 H new ATOM 0 HA PHE A 30 7.262 -6.024 -4.237 1.00 0.00 H new ATOM 0 HB2 PHE A 30 5.830 -4.393 -2.140 1.00 0.00 H new ATOM 0 HB3 PHE A 30 7.080 -5.510 -1.630 1.00 0.00 H new ATOM 0 HD1 PHE A 30 6.831 -3.271 -4.624 1.00 0.00 H new ATOM 0 HD2 PHE A 30 8.970 -4.286 -1.081 1.00 0.00 H new ATOM 0 HE1 PHE A 30 8.551 -1.611 -5.189 1.00 0.00 H new ATOM 0 HE2 PHE A 30 10.689 -2.623 -1.642 1.00 0.00 H new ATOM 0 HZ PHE A 30 10.481 -1.280 -3.695 1.00 0.00 H new ATOM 474 N TYR A 31 4.757 -7.145 -2.374 1.00 0.00 N ATOM 475 CA TYR A 31 4.189 -8.356 -1.790 1.00 0.00 C ATOM 476 C TYR A 31 3.521 -9.224 -2.851 1.00 0.00 C ATOM 477 O TYR A 31 3.730 -10.435 -2.897 1.00 0.00 O ATOM 478 CB TYR A 31 3.178 -7.993 -0.701 1.00 0.00 C ATOM 479 CG TYR A 31 3.206 -8.927 0.488 1.00 0.00 C ATOM 480 CD1 TYR A 31 4.262 -8.903 1.389 1.00 0.00 C ATOM 481 CD2 TYR A 31 2.175 -9.832 0.709 1.00 0.00 C ATOM 482 CE1 TYR A 31 4.292 -9.756 2.477 1.00 0.00 C ATOM 483 CE2 TYR A 31 2.197 -10.687 1.795 1.00 0.00 C ATOM 484 CZ TYR A 31 3.258 -10.645 2.675 1.00 0.00 C ATOM 485 OH TYR A 31 3.283 -11.494 3.757 1.00 0.00 O ATOM 0 H TYR A 31 4.224 -6.296 -2.187 1.00 0.00 H new ATOM 0 HA TYR A 31 5.005 -8.928 -1.349 1.00 0.00 H new ATOM 0 HB2 TYR A 31 3.375 -6.977 -0.359 1.00 0.00 H new ATOM 0 HB3 TYR A 31 2.177 -7.996 -1.131 1.00 0.00 H new ATOM 0 HD1 TYR A 31 5.073 -8.207 1.238 1.00 0.00 H new ATOM 0 HD2 TYR A 31 1.343 -9.868 0.021 1.00 0.00 H new ATOM 0 HE1 TYR A 31 5.122 -9.726 3.168 1.00 0.00 H new ATOM 0 HE2 TYR A 31 1.388 -11.384 1.953 1.00 0.00 H new ATOM 0 HH TYR A 31 2.480 -12.055 3.751 1.00 0.00 H new ATOM 495 N HIS A 32 2.711 -8.598 -3.699 1.00 0.00 N ATOM 496 CA HIS A 32 2.011 -9.320 -4.755 1.00 0.00 C ATOM 497 C HIS A 32 2.783 -9.253 -6.068 1.00 0.00 C ATOM 498 O HIS A 32 2.201 -9.054 -7.135 1.00 0.00 O ATOM 499 CB HIS A 32 0.605 -8.746 -4.945 1.00 0.00 C ATOM 500 CG HIS A 32 -0.217 -8.748 -3.693 1.00 0.00 C ATOM 501 ND1 HIS A 32 -1.124 -9.733 -3.368 1.00 0.00 N ATOM 502 CD2 HIS A 32 -0.263 -7.848 -2.677 1.00 0.00 C ATOM 503 CE1 HIS A 32 -1.681 -9.407 -2.193 1.00 0.00 C ATOM 504 NE2 HIS A 32 -1.192 -8.273 -1.734 1.00 0.00 N ATOM 0 H HIS A 32 2.524 -7.596 -3.676 1.00 0.00 H new ATOM 0 HA HIS A 32 1.934 -10.365 -4.456 1.00 0.00 H new ATOM 0 HB2 HIS A 32 0.686 -7.724 -5.315 1.00 0.00 H new ATOM 0 HB3 HIS A 32 0.087 -9.323 -5.711 1.00 0.00 H new ATOM 0 HD2 HIS A 32 0.328 -6.946 -2.612 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -2.432 -9.997 -1.689 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -1.444 -7.803 -0.864 1.00 0.00 H new