USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 194 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 13 CYS SG : rot 163:sc= -0.997 USER MOD Set 1.2: A 16 CYS SG : rot -88:sc= -0.473 USER MOD Set 1.3: A 29 HIS : no HE2:sc= -2.92! K(o=-7.5!,f=-9.4) USER MOD Set 1.4: A 33 HIS : no HE2:sc= -3.06! K(o=-7.5!,f=-9.1) USER MOD Set 2.1: A 9 LYS NZ :NH3+ 157:sc= 0.695 (180deg=0) USER MOD Set 2.2: A 21 THR OG1 : rot 180:sc= 0.675 USER MOD Single : A 11 TYR OH : rot 30:sc= -0.213 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -156:sc= -0.156 (180deg=-0.562) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= -0.0387 X(o=-0.039,f=-0.47) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=-0.069) USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 9 4.453 5.114 -5.492 1.00 0.00 N ATOM 82 CA LYS A 9 4.464 5.214 -4.038 1.00 0.00 C ATOM 83 C LYS A 9 5.333 4.121 -3.424 1.00 0.00 C ATOM 84 O LYS A 9 5.357 2.980 -3.887 1.00 0.00 O ATOM 85 CB LYS A 9 3.039 5.117 -3.488 1.00 0.00 C ATOM 86 CG LYS A 9 2.253 6.412 -3.604 1.00 0.00 C ATOM 87 CD LYS A 9 0.766 6.148 -3.766 1.00 0.00 C ATOM 88 CE LYS A 9 0.076 7.286 -4.503 1.00 0.00 C ATOM 89 NZ LYS A 9 0.046 8.535 -3.693 1.00 0.00 N ATOM 0 HA LYS A 9 4.885 6.183 -3.769 1.00 0.00 H new ATOM 0 HB2 LYS A 9 2.506 4.329 -4.020 1.00 0.00 H new ATOM 0 HB3 LYS A 9 3.082 4.821 -2.440 1.00 0.00 H new ATOM 0 HG2 LYS A 9 2.421 7.021 -2.716 1.00 0.00 H new ATOM 0 HG3 LYS A 9 2.617 6.985 -4.457 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.618 5.216 -4.312 1.00 0.00 H new ATOM 0 HD3 LYS A 9 0.309 6.018 -2.785 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.593 7.476 -5.444 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -0.943 6.991 -4.753 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -0.059 9.355 -4.324 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -0.757 8.501 -3.032 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 0.933 8.622 -3.156 1.00 0.00 H new ATOM 103 N PRO A 10 6.063 4.474 -2.355 1.00 0.00 N ATOM 104 CA PRO A 10 6.945 3.536 -1.654 1.00 0.00 C ATOM 105 C PRO A 10 6.167 2.468 -0.892 1.00 0.00 C ATOM 106 O PRO A 10 6.433 1.274 -1.031 1.00 0.00 O ATOM 107 CB PRO A 10 7.715 4.432 -0.682 1.00 0.00 C ATOM 108 CG PRO A 10 6.821 5.602 -0.456 1.00 0.00 C ATOM 109 CD PRO A 10 6.084 5.816 -1.749 1.00 0.00 C ATOM 0 HA PRO A 10 7.584 2.984 -2.344 1.00 0.00 H new ATOM 0 HB2 PRO A 10 7.929 3.911 0.251 1.00 0.00 H new ATOM 0 HB3 PRO A 10 8.672 4.741 -1.102 1.00 0.00 H new ATOM 0 HG2 PRO A 10 6.126 5.410 0.362 1.00 0.00 H new ATOM 0 HG3 PRO A 10 7.397 6.487 -0.184 1.00 0.00 H new ATOM 0 HD2 PRO A 10 5.077 6.196 -1.579 1.00 0.00 H new ATOM 0 HD3 PRO A 10 6.594 6.537 -2.388 1.00 0.00 H new ATOM 117 N TYR A 11 5.204 2.905 -0.089 1.00 0.00 N ATOM 118 CA TYR A 11 4.388 1.987 0.697 1.00 0.00 C ATOM 119 C TYR A 11 3.395 1.244 -0.192 1.00 0.00 C ATOM 120 O TYR A 11 2.589 1.859 -0.891 1.00 0.00 O ATOM 121 CB TYR A 11 3.640 2.746 1.794 1.00 0.00 C ATOM 122 CG TYR A 11 4.536 3.613 2.649 1.00 0.00 C ATOM 123 CD1 TYR A 11 4.827 4.920 2.282 1.00 0.00 C ATOM 124 CD2 TYR A 11 5.090 3.124 3.826 1.00 0.00 C ATOM 125 CE1 TYR A 11 5.646 5.715 3.060 1.00 0.00 C ATOM 126 CE2 TYR A 11 5.909 3.912 4.611 1.00 0.00 C ATOM 127 CZ TYR A 11 6.184 5.207 4.224 1.00 0.00 C ATOM 128 OH TYR A 11 6.999 5.996 5.003 1.00 0.00 O ATOM 0 H TYR A 11 4.969 3.890 0.035 1.00 0.00 H new ATOM 0 HA TYR A 11 5.052 1.256 1.159 1.00 0.00 H new ATOM 0 HB2 TYR A 11 2.875 3.371 1.334 1.00 0.00 H new ATOM 0 HB3 TYR A 11 3.124 2.029 2.433 1.00 0.00 H new ATOM 0 HD1 TYR A 11 4.406 5.322 1.372 1.00 0.00 H new ATOM 0 HD2 TYR A 11 4.877 2.111 4.132 1.00 0.00 H new ATOM 0 HE1 TYR A 11 5.864 6.729 2.758 1.00 0.00 H new ATOM 0 HE2 TYR A 11 6.332 3.516 5.523 1.00 0.00 H new ATOM 0 HH TYR A 11 6.737 6.935 4.904 1.00 0.00 H new ATOM 138 N VAL A 12 3.458 -0.083 -0.159 1.00 0.00 N ATOM 139 CA VAL A 12 2.564 -0.911 -0.959 1.00 0.00 C ATOM 140 C VAL A 12 1.928 -2.009 -0.113 1.00 0.00 C ATOM 141 O VAL A 12 2.602 -2.944 0.320 1.00 0.00 O ATOM 142 CB VAL A 12 3.307 -1.557 -2.144 1.00 0.00 C ATOM 143 CG1 VAL A 12 2.388 -2.506 -2.897 1.00 0.00 C ATOM 144 CG2 VAL A 12 3.860 -0.487 -3.073 1.00 0.00 C ATOM 0 H VAL A 12 4.119 -0.608 0.413 1.00 0.00 H new ATOM 0 HA VAL A 12 1.784 -0.254 -1.344 1.00 0.00 H new ATOM 0 HB VAL A 12 4.145 -2.135 -1.754 1.00 0.00 H new ATOM 0 HG11 VAL A 12 2.930 -2.953 -3.730 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.046 -3.292 -2.224 1.00 0.00 H new ATOM 0 HG13 VAL A 12 1.528 -1.955 -3.277 1.00 0.00 H new ATOM 0 HG21 VAL A 12 4.382 -0.961 -3.904 1.00 0.00 H new ATOM 0 HG22 VAL A 12 3.040 0.120 -3.458 1.00 0.00 H new ATOM 0 HG23 VAL A 12 4.555 0.148 -2.524 1.00 0.00 H new ATOM 154 N CYS A 13 0.625 -1.889 0.119 1.00 0.00 N ATOM 155 CA CYS A 13 -0.105 -2.870 0.913 1.00 0.00 C ATOM 156 C CYS A 13 0.157 -4.285 0.403 1.00 0.00 C ATOM 157 O CYS A 13 0.450 -4.487 -0.775 1.00 0.00 O ATOM 158 CB CYS A 13 -1.605 -2.572 0.877 1.00 0.00 C ATOM 159 SG CYS A 13 -2.630 -3.815 1.729 1.00 0.00 S ATOM 0 H CYS A 13 0.053 -1.121 -0.232 1.00 0.00 H new ATOM 0 HA CYS A 13 0.247 -2.803 1.942 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.782 -1.597 1.331 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.926 -2.502 -0.162 1.00 0.00 H new ATOM 0 HG CYS A 13 -3.809 -3.319 1.963 1.00 0.00 H new ATOM 164 N SER A 14 0.048 -5.260 1.300 1.00 0.00 N ATOM 165 CA SER A 14 0.275 -6.655 0.943 1.00 0.00 C ATOM 166 C SER A 14 -1.048 -7.387 0.741 1.00 0.00 C ATOM 167 O SER A 14 -1.138 -8.322 -0.055 1.00 0.00 O ATOM 168 CB SER A 14 1.097 -7.354 2.028 1.00 0.00 C ATOM 169 OG SER A 14 0.313 -7.602 3.181 1.00 0.00 O ATOM 0 H SER A 14 -0.196 -5.109 2.279 1.00 0.00 H new ATOM 0 HA SER A 14 0.830 -6.678 0.005 1.00 0.00 H new ATOM 0 HB2 SER A 14 1.489 -8.295 1.642 1.00 0.00 H new ATOM 0 HB3 SER A 14 1.955 -6.736 2.294 1.00 0.00 H new ATOM 0 HG SER A 14 0.861 -8.051 3.859 1.00 0.00 H new ATOM 175 N ASP A 15 -2.072 -6.956 1.469 1.00 0.00 N ATOM 176 CA ASP A 15 -3.392 -7.568 1.370 1.00 0.00 C ATOM 177 C ASP A 15 -3.948 -7.436 -0.044 1.00 0.00 C ATOM 178 O ASP A 15 -4.089 -8.426 -0.763 1.00 0.00 O ATOM 179 CB ASP A 15 -4.352 -6.925 2.372 1.00 0.00 C ATOM 180 CG ASP A 15 -4.036 -7.308 3.804 1.00 0.00 C ATOM 181 OD1 ASP A 15 -3.094 -6.725 4.381 1.00 0.00 O ATOM 182 OD2 ASP A 15 -4.732 -8.190 4.350 1.00 0.00 O ATOM 0 H ASP A 15 -2.014 -6.185 2.134 1.00 0.00 H new ATOM 0 HA ASP A 15 -3.292 -8.628 1.603 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -4.306 -5.841 2.270 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -5.373 -7.224 2.136 1.00 0.00 H new ATOM 187 N CYS A 16 -4.265 -6.206 -0.437 1.00 0.00 N ATOM 188 CA CYS A 16 -4.807 -5.943 -1.764 1.00 0.00 C ATOM 189 C CYS A 16 -3.724 -5.415 -2.700 1.00 0.00 C ATOM 190 O CYS A 16 -3.638 -5.820 -3.859 1.00 0.00 O ATOM 191 CB CYS A 16 -5.957 -4.937 -1.678 1.00 0.00 C ATOM 192 SG CYS A 16 -5.499 -3.351 -0.907 1.00 0.00 S ATOM 0 H CYS A 16 -4.155 -5.376 0.146 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.184 -6.883 -2.167 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.334 -4.745 -2.683 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -6.774 -5.382 -1.110 1.00 0.00 H new ATOM 0 HG CYS A 16 -5.657 -3.433 0.381 1.00 0.00 H new ATOM 197 N GLY A 17 -2.897 -4.508 -2.188 1.00 0.00 N ATOM 198 CA GLY A 17 -1.830 -3.940 -2.991 1.00 0.00 C ATOM 199 C GLY A 17 -1.950 -2.436 -3.132 1.00 0.00 C ATOM 200 O GLY A 17 -1.345 -1.838 -4.023 1.00 0.00 O ATOM 0 H GLY A 17 -2.947 -4.157 -1.232 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -0.869 -4.184 -2.538 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.841 -4.397 -3.981 1.00 0.00 H new ATOM 204 N LYS A 18 -2.733 -1.821 -2.253 1.00 0.00 N ATOM 205 CA LYS A 18 -2.932 -0.376 -2.283 1.00 0.00 C ATOM 206 C LYS A 18 -1.656 0.357 -1.880 1.00 0.00 C ATOM 207 O LYS A 18 -1.120 0.137 -0.795 1.00 0.00 O ATOM 208 CB LYS A 18 -4.078 0.021 -1.350 1.00 0.00 C ATOM 209 CG LYS A 18 -4.697 1.367 -1.686 1.00 0.00 C ATOM 210 CD LYS A 18 -6.144 1.445 -1.229 1.00 0.00 C ATOM 211 CE LYS A 18 -7.089 0.870 -2.273 1.00 0.00 C ATOM 212 NZ LYS A 18 -7.071 1.661 -3.534 1.00 0.00 N ATOM 0 H LYS A 18 -3.241 -2.301 -1.510 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.187 -0.090 -3.303 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.852 -0.746 -1.392 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.709 0.046 -0.325 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.121 2.162 -1.212 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.645 1.534 -2.762 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -6.261 0.901 -0.292 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -6.408 2.483 -1.030 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -6.809 -0.161 -2.487 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -8.103 0.848 -1.873 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -7.965 1.519 -4.046 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -6.957 2.670 -3.309 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -6.278 1.347 -4.129 1.00 0.00 H new ATOM 226 N ALA A 19 -1.177 1.229 -2.761 1.00 0.00 N ATOM 227 CA ALA A 19 0.033 1.997 -2.495 1.00 0.00 C ATOM 228 C ALA A 19 -0.291 3.301 -1.774 1.00 0.00 C ATOM 229 O ALA A 19 -1.419 3.790 -1.833 1.00 0.00 O ATOM 230 CB ALA A 19 0.775 2.279 -3.793 1.00 0.00 C ATOM 0 H ALA A 19 -1.608 1.421 -3.665 1.00 0.00 H new ATOM 0 HA ALA A 19 0.675 1.403 -1.844 1.00 0.00 H new ATOM 0 HB1 ALA A 19 1.677 2.853 -3.579 1.00 0.00 H new ATOM 0 HB2 ALA A 19 1.049 1.337 -4.268 1.00 0.00 H new ATOM 0 HB3 ALA A 19 0.132 2.849 -4.463 1.00 0.00 H new ATOM 236 N PHE A 20 0.704 3.859 -1.093 1.00 0.00 N ATOM 237 CA PHE A 20 0.524 5.106 -0.359 1.00 0.00 C ATOM 238 C PHE A 20 1.833 5.886 -0.283 1.00 0.00 C ATOM 239 O PHE A 20 2.919 5.304 -0.301 1.00 0.00 O ATOM 240 CB PHE A 20 0.003 4.821 1.051 1.00 0.00 C ATOM 241 CG PHE A 20 -1.261 4.011 1.071 1.00 0.00 C ATOM 242 CD1 PHE A 20 -1.213 2.627 1.046 1.00 0.00 C ATOM 243 CD2 PHE A 20 -2.498 4.634 1.117 1.00 0.00 C ATOM 244 CE1 PHE A 20 -2.375 1.879 1.063 1.00 0.00 C ATOM 245 CE2 PHE A 20 -3.664 3.892 1.135 1.00 0.00 C ATOM 246 CZ PHE A 20 -3.602 2.512 1.109 1.00 0.00 C ATOM 0 H PHE A 20 1.644 3.467 -1.034 1.00 0.00 H new ATOM 0 HA PHE A 20 -0.208 5.712 -0.894 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.772 4.293 1.614 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -0.173 5.767 1.563 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -0.257 2.127 1.013 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -2.552 5.712 1.139 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -2.324 0.800 1.040 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -4.622 4.390 1.169 1.00 0.00 H new ATOM 0 HZ PHE A 20 -4.511 1.929 1.125 1.00 0.00 H new ATOM 256 N THR A 21 1.723 7.208 -0.198 1.00 0.00 N ATOM 257 CA THR A 21 2.896 8.069 -0.120 1.00 0.00 C ATOM 258 C THR A 21 3.452 8.115 1.298 1.00 0.00 C ATOM 259 O THR A 21 4.666 8.098 1.501 1.00 0.00 O ATOM 260 CB THR A 21 2.572 9.503 -0.579 1.00 0.00 C ATOM 261 OG1 THR A 21 2.142 9.495 -1.945 1.00 0.00 O ATOM 262 CG2 THR A 21 3.786 10.407 -0.429 1.00 0.00 C ATOM 0 H THR A 21 0.833 7.706 -0.181 1.00 0.00 H new ATOM 0 HA THR A 21 3.645 7.642 -0.787 1.00 0.00 H new ATOM 0 HB THR A 21 1.771 9.890 0.051 1.00 0.00 H new ATOM 0 HG1 THR A 21 1.936 10.410 -2.229 1.00 0.00 H new ATOM 0 HG21 THR A 21 3.533 11.414 -0.759 1.00 0.00 H new ATOM 0 HG22 THR A 21 4.092 10.434 0.617 1.00 0.00 H new ATOM 0 HG23 THR A 21 4.604 10.021 -1.037 1.00 0.00 H new ATOM 270 N PHE A 22 2.556 8.174 2.278 1.00 0.00 N ATOM 271 CA PHE A 22 2.957 8.223 3.679 1.00 0.00 C ATOM 272 C PHE A 22 2.635 6.908 4.383 1.00 0.00 C ATOM 273 O PHE A 22 1.622 6.269 4.098 1.00 0.00 O ATOM 274 CB PHE A 22 2.256 9.381 4.392 1.00 0.00 C ATOM 275 CG PHE A 22 2.474 10.712 3.731 1.00 0.00 C ATOM 276 CD1 PHE A 22 3.726 11.305 3.734 1.00 0.00 C ATOM 277 CD2 PHE A 22 1.426 11.369 3.106 1.00 0.00 C ATOM 278 CE1 PHE A 22 3.930 12.530 3.126 1.00 0.00 C ATOM 279 CE2 PHE A 22 1.624 12.593 2.496 1.00 0.00 C ATOM 280 CZ PHE A 22 2.877 13.175 2.507 1.00 0.00 C ATOM 0 H PHE A 22 1.547 8.189 2.127 1.00 0.00 H new ATOM 0 HA PHE A 22 4.035 8.381 3.717 1.00 0.00 H new ATOM 0 HB2 PHE A 22 1.186 9.176 4.435 1.00 0.00 H new ATOM 0 HB3 PHE A 22 2.612 9.433 5.421 1.00 0.00 H new ATOM 0 HD1 PHE A 22 4.552 10.805 4.217 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.444 10.920 3.096 1.00 0.00 H new ATOM 0 HE1 PHE A 22 4.911 12.982 3.135 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.800 13.094 2.011 1.00 0.00 H new ATOM 0 HZ PHE A 22 3.033 14.133 2.032 1.00 0.00 H new ATOM 290 N LYS A 23 3.505 6.509 5.305 1.00 0.00 N ATOM 291 CA LYS A 23 3.315 5.271 6.052 1.00 0.00 C ATOM 292 C LYS A 23 1.965 5.265 6.761 1.00 0.00 C ATOM 293 O LYS A 23 1.181 4.327 6.615 1.00 0.00 O ATOM 294 CB LYS A 23 4.440 5.090 7.073 1.00 0.00 C ATOM 295 CG LYS A 23 4.447 3.723 7.735 1.00 0.00 C ATOM 296 CD LYS A 23 5.221 3.739 9.042 1.00 0.00 C ATOM 297 CE LYS A 23 6.722 3.773 8.801 1.00 0.00 C ATOM 298 NZ LYS A 23 7.491 3.708 10.075 1.00 0.00 N ATOM 0 H LYS A 23 4.349 7.025 5.553 1.00 0.00 H new ATOM 0 HA LYS A 23 3.338 4.442 5.345 1.00 0.00 H new ATOM 0 HB2 LYS A 23 5.398 5.249 6.578 1.00 0.00 H new ATOM 0 HB3 LYS A 23 4.348 5.856 7.842 1.00 0.00 H new ATOM 0 HG2 LYS A 23 3.422 3.404 7.922 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.890 2.992 7.058 1.00 0.00 H new ATOM 0 HD2 LYS A 23 4.926 4.608 9.630 1.00 0.00 H new ATOM 0 HD3 LYS A 23 4.966 2.856 9.628 1.00 0.00 H new ATOM 0 HE2 LYS A 23 7.006 2.937 8.162 1.00 0.00 H new ATOM 0 HE3 LYS A 23 6.983 4.686 8.266 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 8.510 3.734 9.867 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 7.239 4.520 10.674 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 7.262 2.825 10.574 1.00 0.00 H new ATOM 312 N SER A 24 1.699 6.318 7.528 1.00 0.00 N ATOM 313 CA SER A 24 0.444 6.432 8.261 1.00 0.00 C ATOM 314 C SER A 24 -0.734 6.006 7.391 1.00 0.00 C ATOM 315 O SER A 24 -1.552 5.181 7.798 1.00 0.00 O ATOM 316 CB SER A 24 0.241 7.869 8.746 1.00 0.00 C ATOM 317 OG SER A 24 1.012 8.129 9.907 1.00 0.00 O ATOM 0 H SER A 24 2.336 7.104 7.658 1.00 0.00 H new ATOM 0 HA SER A 24 0.494 5.768 9.124 1.00 0.00 H new ATOM 0 HB2 SER A 24 0.521 8.566 7.956 1.00 0.00 H new ATOM 0 HB3 SER A 24 -0.814 8.038 8.961 1.00 0.00 H new ATOM 0 HG SER A 24 0.866 9.054 10.196 1.00 0.00 H new ATOM 323 N GLN A 25 -0.813 6.574 6.192 1.00 0.00 N ATOM 324 CA GLN A 25 -1.891 6.254 5.265 1.00 0.00 C ATOM 325 C GLN A 25 -2.071 4.745 5.139 1.00 0.00 C ATOM 326 O GLN A 25 -3.194 4.239 5.149 1.00 0.00 O ATOM 327 CB GLN A 25 -1.608 6.862 3.890 1.00 0.00 C ATOM 328 CG GLN A 25 -1.853 8.361 3.826 1.00 0.00 C ATOM 329 CD GLN A 25 -3.307 8.704 3.568 1.00 0.00 C ATOM 330 OE1 GLN A 25 -3.952 8.112 2.702 1.00 0.00 O ATOM 331 NE2 GLN A 25 -3.832 9.664 4.321 1.00 0.00 N ATOM 0 H GLN A 25 -0.143 7.258 5.840 1.00 0.00 H new ATOM 0 HA GLN A 25 -2.813 6.680 5.660 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -0.572 6.660 3.619 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -2.234 6.368 3.147 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -1.537 8.817 4.764 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -1.236 8.793 3.038 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -3.261 10.128 5.027 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -4.806 9.937 4.193 1.00 0.00 H new ATOM 340 N LEU A 26 -0.958 4.030 5.020 1.00 0.00 N ATOM 341 CA LEU A 26 -0.992 2.577 4.892 1.00 0.00 C ATOM 342 C LEU A 26 -1.418 1.924 6.203 1.00 0.00 C ATOM 343 O LEU A 26 -2.391 1.170 6.244 1.00 0.00 O ATOM 344 CB LEU A 26 0.381 2.050 4.470 1.00 0.00 C ATOM 345 CG LEU A 26 0.536 0.529 4.439 1.00 0.00 C ATOM 346 CD1 LEU A 26 -0.323 -0.072 3.338 1.00 0.00 C ATOM 347 CD2 LEU A 26 1.996 0.146 4.248 1.00 0.00 C ATOM 0 H LEU A 26 -0.021 4.432 5.009 1.00 0.00 H new ATOM 0 HA LEU A 26 -1.724 2.322 4.126 1.00 0.00 H new ATOM 0 HB2 LEU A 26 0.608 2.438 3.477 1.00 0.00 H new ATOM 0 HB3 LEU A 26 1.129 2.458 5.150 1.00 0.00 H new ATOM 0 HG LEU A 26 0.198 0.128 5.395 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.200 -1.155 3.331 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.370 0.173 3.518 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.016 0.334 2.374 1.00 0.00 H new ATOM 0 HD21 LEU A 26 2.088 -0.940 4.228 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.360 0.558 3.307 1.00 0.00 H new ATOM 0 HD23 LEU A 26 2.588 0.545 5.072 1.00 0.00 H new ATOM 359 N ILE A 27 -0.686 2.221 7.271 1.00 0.00 N ATOM 360 CA ILE A 27 -0.991 1.666 8.584 1.00 0.00 C ATOM 361 C ILE A 27 -2.491 1.699 8.860 1.00 0.00 C ATOM 362 O ILE A 27 -3.055 0.747 9.400 1.00 0.00 O ATOM 363 CB ILE A 27 -0.258 2.430 9.703 1.00 0.00 C ATOM 364 CG1 ILE A 27 1.257 2.321 9.516 1.00 0.00 C ATOM 365 CG2 ILE A 27 -0.669 1.895 11.066 1.00 0.00 C ATOM 366 CD1 ILE A 27 2.039 3.327 10.330 1.00 0.00 C ATOM 0 H ILE A 27 0.122 2.843 7.253 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.648 0.632 8.576 1.00 0.00 H new ATOM 0 HB ILE A 27 -0.537 3.482 9.648 1.00 0.00 H new ATOM 0 HG12 ILE A 27 1.578 1.316 9.790 1.00 0.00 H new ATOM 0 HG13 ILE A 27 1.495 2.455 8.461 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -0.143 2.445 11.846 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -1.744 2.019 11.197 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -0.415 0.837 11.133 1.00 0.00 H new ATOM 0 HD11 ILE A 27 3.105 3.192 10.148 1.00 0.00 H new ATOM 0 HD12 ILE A 27 1.746 4.336 10.040 1.00 0.00 H new ATOM 0 HD13 ILE A 27 1.830 3.179 11.389 1.00 0.00 H new ATOM 378 N VAL A 28 -3.132 2.801 8.484 1.00 0.00 N ATOM 379 CA VAL A 28 -4.568 2.957 8.687 1.00 0.00 C ATOM 380 C VAL A 28 -5.359 2.127 7.683 1.00 0.00 C ATOM 381 O VAL A 28 -6.400 1.558 8.014 1.00 0.00 O ATOM 382 CB VAL A 28 -4.994 4.432 8.567 1.00 0.00 C ATOM 383 CG1 VAL A 28 -6.502 4.566 8.718 1.00 0.00 C ATOM 384 CG2 VAL A 28 -4.269 5.282 9.599 1.00 0.00 C ATOM 0 H VAL A 28 -2.680 3.599 8.037 1.00 0.00 H new ATOM 0 HA VAL A 28 -4.785 2.604 9.695 1.00 0.00 H new ATOM 0 HB VAL A 28 -4.718 4.792 7.576 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -6.785 5.615 8.630 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -6.998 3.990 7.937 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -6.805 4.189 9.695 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -4.582 6.321 9.499 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -4.511 4.924 10.600 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -3.193 5.210 9.438 1.00 0.00 H new ATOM 394 N HIS A 29 -4.858 2.061 6.453 1.00 0.00 N ATOM 395 CA HIS A 29 -5.518 1.298 5.399 1.00 0.00 C ATOM 396 C HIS A 29 -5.568 -0.185 5.751 1.00 0.00 C ATOM 397 O HIS A 29 -6.613 -0.824 5.639 1.00 0.00 O ATOM 398 CB HIS A 29 -4.793 1.495 4.068 1.00 0.00 C ATOM 399 CG HIS A 29 -5.091 0.428 3.060 1.00 0.00 C ATOM 400 ND1 HIS A 29 -6.251 0.400 2.315 1.00 0.00 N ATOM 401 CD2 HIS A 29 -4.372 -0.652 2.674 1.00 0.00 C ATOM 402 CE1 HIS A 29 -6.234 -0.651 1.516 1.00 0.00 C ATOM 403 NE2 HIS A 29 -5.104 -1.306 1.714 1.00 0.00 N ATOM 0 H HIS A 29 -3.998 2.526 6.162 1.00 0.00 H new ATOM 0 HA HIS A 29 -6.540 1.665 5.305 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -5.071 2.464 3.652 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -3.719 1.522 4.249 1.00 0.00 H new ATOM 0 HD1 HIS A 29 -7.005 1.085 2.372 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -3.403 -0.945 3.051 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -7.011 -0.928 0.819 1.00 0.00 H new ATOM 411 N GLN A 30 -4.430 -0.726 6.177 1.00 0.00 N ATOM 412 CA GLN A 30 -4.344 -2.134 6.543 1.00 0.00 C ATOM 413 C GLN A 30 -5.532 -2.545 7.408 1.00 0.00 C ATOM 414 O GLN A 30 -5.971 -3.694 7.372 1.00 0.00 O ATOM 415 CB GLN A 30 -3.037 -2.411 7.288 1.00 0.00 C ATOM 416 CG GLN A 30 -1.800 -2.279 6.414 1.00 0.00 C ATOM 417 CD GLN A 30 -0.639 -3.114 6.917 1.00 0.00 C ATOM 418 OE1 GLN A 30 -0.398 -3.202 8.121 1.00 0.00 O ATOM 419 NE2 GLN A 30 0.088 -3.734 5.994 1.00 0.00 N ATOM 0 H GLN A 30 -3.556 -0.210 6.277 1.00 0.00 H new ATOM 0 HA GLN A 30 -4.363 -2.723 5.626 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -2.954 -1.721 8.128 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -3.072 -3.418 7.704 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -2.045 -2.581 5.396 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -1.499 -1.232 6.373 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -0.148 -3.633 5.007 1.00 0.00 H new ATOM 0 HE22 GLN A 30 0.882 -4.311 6.273 1.00 0.00 H new ATOM 428 N GLY A 31 -6.048 -1.598 8.185 1.00 0.00 N ATOM 429 CA GLY A 31 -7.180 -1.881 9.047 1.00 0.00 C ATOM 430 C GLY A 31 -8.419 -2.275 8.268 1.00 0.00 C ATOM 431 O GLY A 31 -9.173 -3.153 8.690 1.00 0.00 O ATOM 0 H GLY A 31 -5.702 -0.640 8.233 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -6.917 -2.684 9.735 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -7.400 -1.002 9.653 1.00 0.00 H new ATOM 435 N ILE A 32 -8.632 -1.624 7.129 1.00 0.00 N ATOM 436 CA ILE A 32 -9.788 -1.912 6.290 1.00 0.00 C ATOM 437 C ILE A 32 -9.896 -3.404 5.995 1.00 0.00 C ATOM 438 O ILE A 32 -10.960 -3.898 5.618 1.00 0.00 O ATOM 439 CB ILE A 32 -9.723 -1.140 4.959 1.00 0.00 C ATOM 440 CG1 ILE A 32 -8.744 -1.819 3.998 1.00 0.00 C ATOM 441 CG2 ILE A 32 -9.318 0.305 5.203 1.00 0.00 C ATOM 442 CD1 ILE A 32 -9.374 -2.915 3.168 1.00 0.00 C ATOM 0 H ILE A 32 -8.019 -0.894 6.767 1.00 0.00 H new ATOM 0 HA ILE A 32 -10.669 -1.590 6.845 1.00 0.00 H new ATOM 0 HB ILE A 32 -10.713 -1.146 4.504 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -8.321 -1.067 3.332 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -7.917 -2.238 4.571 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -9.277 0.837 4.252 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -10.050 0.783 5.855 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -8.337 0.333 5.677 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -8.622 -3.351 2.510 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -9.772 -3.687 3.827 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -10.183 -2.498 2.568 1.00 0.00 H new ATOM 454 N HIS A 33 -8.789 -4.118 6.171 1.00 0.00 N ATOM 455 CA HIS A 33 -8.760 -5.556 5.927 1.00 0.00 C ATOM 456 C HIS A 33 -9.103 -6.330 7.196 1.00 0.00 C ATOM 457 O HIS A 33 -8.500 -7.363 7.489 1.00 0.00 O ATOM 458 CB HIS A 33 -7.383 -5.979 5.414 1.00 0.00 C ATOM 459 CG HIS A 33 -7.029 -5.384 4.086 1.00 0.00 C ATOM 460 ND1 HIS A 33 -7.643 -5.754 2.908 1.00 0.00 N ATOM 461 CD2 HIS A 33 -6.120 -4.438 3.754 1.00 0.00 C ATOM 462 CE1 HIS A 33 -7.126 -5.063 1.908 1.00 0.00 C ATOM 463 NE2 HIS A 33 -6.199 -4.256 2.395 1.00 0.00 N ATOM 0 H HIS A 33 -7.901 -3.725 6.482 1.00 0.00 H new ATOM 0 HA HIS A 33 -9.509 -5.786 5.169 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -6.628 -5.690 6.145 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -7.352 -7.066 5.336 1.00 0.00 H new ATOM 0 HD1 HIS A 33 -8.381 -6.452 2.822 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -5.456 -3.922 4.432 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -7.412 -5.144 0.870 1.00 0.00 H new