USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 221 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 14 CYS SG : rot -161:sc= -0.341 USER MOD Set 1.2: A 16 ASN : amide:sc= -1.03 K(o=-9.3,f=-11!) USER MOD Set 1.3: A 23 CYS SG : rot -132:sc= -1.85! USER MOD Set 1.4: A 30 CYS SG : rot -161:sc= 0.318 USER MOD Set 1.5: A 34 HIS : no HD1:sc= -6.41! C(o=-9.3!,f=-14!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 156:sc= -0.0144 (180deg=-0.223) USER MOD Single : A 27 LYS NZ :NH3+ 160:sc= -0.269 (180deg=-1.13) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 113 N TRP A 8 10.557 -2.642 -0.263 1.00 0.00 N ATOM 114 CA TRP A 8 9.945 -3.317 0.878 1.00 0.00 C ATOM 115 C TRP A 8 8.426 -3.160 0.860 1.00 0.00 C ATOM 116 O TRP A 8 7.690 -4.143 0.943 1.00 0.00 O ATOM 117 CB TRP A 8 10.530 -2.792 2.203 1.00 0.00 C ATOM 118 CG TRP A 8 9.828 -1.588 2.766 1.00 0.00 C ATOM 119 CD1 TRP A 8 10.125 -0.274 2.541 1.00 0.00 C ATOM 120 CD2 TRP A 8 8.711 -1.595 3.661 1.00 0.00 C ATOM 121 NE1 TRP A 8 9.256 0.534 3.233 1.00 0.00 N ATOM 122 CE2 TRP A 8 8.380 -0.254 3.930 1.00 0.00 C ATOM 123 CE3 TRP A 8 7.959 -2.606 4.257 1.00 0.00 C ATOM 124 CZ2 TRP A 8 7.327 0.099 4.771 1.00 0.00 C ATOM 125 CZ3 TRP A 8 6.916 -2.257 5.091 1.00 0.00 C ATOM 126 CH2 TRP A 8 6.607 -0.915 5.342 1.00 0.00 C ATOM 0 HA TRP A 8 10.175 -4.380 0.800 1.00 0.00 H new ATOM 0 HB2 TRP A 8 10.497 -3.593 2.941 1.00 0.00 H new ATOM 0 HB3 TRP A 8 11.580 -2.544 2.048 1.00 0.00 H new ATOM 0 HD1 TRP A 8 10.927 0.079 1.910 1.00 0.00 H new ATOM 0 HE1 TRP A 8 9.262 1.554 3.228 1.00 0.00 H new ATOM 0 HE3 TRP A 8 8.188 -3.645 4.069 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 7.088 1.134 4.965 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 6.328 -3.033 5.558 1.00 0.00 H new ATOM 0 HH2 TRP A 8 5.784 -0.675 5.999 1.00 0.00 H new ATOM 137 N ALA A 9 7.964 -1.921 0.743 1.00 0.00 N ATOM 138 CA ALA A 9 6.536 -1.647 0.712 1.00 0.00 C ATOM 139 C ALA A 9 5.887 -2.287 -0.508 1.00 0.00 C ATOM 140 O ALA A 9 4.768 -2.798 -0.438 1.00 0.00 O ATOM 141 CB ALA A 9 6.287 -0.146 0.724 1.00 0.00 C ATOM 0 H ALA A 9 8.556 -1.094 0.668 1.00 0.00 H new ATOM 0 HA ALA A 9 6.084 -2.083 1.603 1.00 0.00 H new ATOM 0 HB1 ALA A 9 5.214 0.045 0.701 1.00 0.00 H new ATOM 0 HB2 ALA A 9 6.713 0.286 1.630 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.755 0.308 -0.149 1.00 0.00 H new ATOM 147 N LYS A 10 6.599 -2.259 -1.625 1.00 0.00 N ATOM 148 CA LYS A 10 6.094 -2.836 -2.864 1.00 0.00 C ATOM 149 C LYS A 10 5.991 -4.355 -2.768 1.00 0.00 C ATOM 150 O LYS A 10 5.354 -4.993 -3.607 1.00 0.00 O ATOM 151 CB LYS A 10 6.988 -2.445 -4.042 1.00 0.00 C ATOM 152 CG LYS A 10 6.258 -2.433 -5.377 1.00 0.00 C ATOM 153 CD LYS A 10 6.976 -3.280 -6.417 1.00 0.00 C ATOM 154 CE LYS A 10 7.797 -2.422 -7.366 1.00 0.00 C ATOM 155 NZ LYS A 10 7.730 -2.925 -8.766 1.00 0.00 N ATOM 0 H LYS A 10 7.528 -1.843 -1.700 1.00 0.00 H new ATOM 0 HA LYS A 10 5.093 -2.437 -3.030 1.00 0.00 H new ATOM 0 HB2 LYS A 10 7.408 -1.456 -3.857 1.00 0.00 H new ATOM 0 HB3 LYS A 10 7.825 -3.141 -4.100 1.00 0.00 H new ATOM 0 HG2 LYS A 10 5.243 -2.807 -5.241 1.00 0.00 H new ATOM 0 HG3 LYS A 10 6.174 -1.408 -5.737 1.00 0.00 H new ATOM 0 HD2 LYS A 10 7.628 -3.996 -5.917 1.00 0.00 H new ATOM 0 HD3 LYS A 10 6.246 -3.856 -6.985 1.00 0.00 H new ATOM 0 HE2 LYS A 10 7.435 -1.394 -7.332 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.835 -2.406 -7.035 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 8.302 -2.313 -9.382 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 8.098 -3.897 -8.804 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 6.742 -2.917 -9.091 1.00 0.00 H new ATOM 169 N ASP A 11 6.613 -4.936 -1.745 1.00 0.00 N ATOM 170 CA ASP A 11 6.572 -6.380 -1.558 1.00 0.00 C ATOM 171 C ASP A 11 5.556 -6.768 -0.485 1.00 0.00 C ATOM 172 O ASP A 11 5.325 -7.951 -0.237 1.00 0.00 O ATOM 173 CB ASP A 11 7.960 -6.909 -1.186 1.00 0.00 C ATOM 174 CG ASP A 11 8.456 -7.962 -2.158 1.00 0.00 C ATOM 175 OD1 ASP A 11 9.051 -7.584 -3.189 1.00 0.00 O ATOM 176 OD2 ASP A 11 8.250 -9.164 -1.887 1.00 0.00 O ATOM 0 H ASP A 11 7.148 -4.431 -1.038 1.00 0.00 H new ATOM 0 HA ASP A 11 6.261 -6.832 -2.500 1.00 0.00 H new ATOM 0 HB2 ASP A 11 8.667 -6.080 -1.160 1.00 0.00 H new ATOM 0 HB3 ASP A 11 7.928 -7.332 -0.182 1.00 0.00 H new ATOM 181 N ILE A 12 4.950 -5.766 0.147 1.00 0.00 N ATOM 182 CA ILE A 12 3.962 -6.004 1.189 1.00 0.00 C ATOM 183 C ILE A 12 2.643 -5.302 0.856 1.00 0.00 C ATOM 184 O ILE A 12 2.590 -4.075 0.775 1.00 0.00 O ATOM 185 CB ILE A 12 4.489 -5.526 2.560 1.00 0.00 C ATOM 186 CG1 ILE A 12 5.651 -6.412 3.016 1.00 0.00 C ATOM 187 CG2 ILE A 12 3.381 -5.527 3.605 1.00 0.00 C ATOM 188 CD1 ILE A 12 6.840 -5.630 3.527 1.00 0.00 C ATOM 0 H ILE A 12 5.128 -4.781 -0.047 1.00 0.00 H new ATOM 0 HA ILE A 12 3.780 -7.077 1.242 1.00 0.00 H new ATOM 0 HB ILE A 12 4.846 -4.502 2.449 1.00 0.00 H new ATOM 0 HG12 ILE A 12 5.301 -7.081 3.802 1.00 0.00 H new ATOM 0 HG13 ILE A 12 5.969 -7.038 2.183 1.00 0.00 H new ATOM 0 HG21 ILE A 12 3.781 -5.186 4.560 1.00 0.00 H new ATOM 0 HG22 ILE A 12 2.581 -4.859 3.287 1.00 0.00 H new ATOM 0 HG23 ILE A 12 2.987 -6.537 3.717 1.00 0.00 H new ATOM 0 HD11 ILE A 12 7.626 -6.321 3.833 1.00 0.00 H new ATOM 0 HD12 ILE A 12 7.216 -4.981 2.736 1.00 0.00 H new ATOM 0 HD13 ILE A 12 6.537 -5.024 4.381 1.00 0.00 H new ATOM 200 N PRO A 13 1.560 -6.074 0.649 1.00 0.00 N ATOM 201 CA PRO A 13 0.244 -5.516 0.312 1.00 0.00 C ATOM 202 C PRO A 13 -0.397 -4.770 1.477 1.00 0.00 C ATOM 203 O PRO A 13 -0.462 -5.276 2.597 1.00 0.00 O ATOM 204 CB PRO A 13 -0.586 -6.750 -0.048 1.00 0.00 C ATOM 205 CG PRO A 13 0.064 -7.870 0.687 1.00 0.00 C ATOM 206 CD PRO A 13 1.532 -7.547 0.715 1.00 0.00 C ATOM 0 HA PRO A 13 0.315 -4.780 -0.489 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -1.626 -6.629 0.254 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -0.585 -6.928 -1.123 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -0.336 -7.958 1.697 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -0.117 -8.822 0.188 1.00 0.00 H new ATOM 0 HD2 PRO A 13 2.008 -7.917 1.623 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.058 -7.997 -0.127 1.00 0.00 H new ATOM 214 N CYS A 14 -0.882 -3.568 1.192 1.00 0.00 N ATOM 215 CA CYS A 14 -1.536 -2.737 2.195 1.00 0.00 C ATOM 216 C CYS A 14 -2.855 -3.360 2.635 1.00 0.00 C ATOM 217 O CYS A 14 -3.625 -3.850 1.809 1.00 0.00 O ATOM 218 CB CYS A 14 -1.780 -1.329 1.655 1.00 0.00 C ATOM 219 SG CYS A 14 -2.431 -0.177 2.886 1.00 0.00 S ATOM 0 H CYS A 14 -0.834 -3.144 0.266 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.874 -2.671 3.059 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.844 -0.934 1.261 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -2.478 -1.386 0.820 1.00 0.00 H new ATOM 0 HG CYS A 14 -2.979 0.837 2.284 1.00 0.00 H new ATOM 224 N ARG A 15 -3.112 -3.344 3.940 1.00 0.00 N ATOM 225 CA ARG A 15 -4.342 -3.916 4.480 1.00 0.00 C ATOM 226 C ARG A 15 -5.561 -3.336 3.768 1.00 0.00 C ATOM 227 O ARG A 15 -6.608 -3.974 3.692 1.00 0.00 O ATOM 228 CB ARG A 15 -4.440 -3.634 5.978 1.00 0.00 C ATOM 229 CG ARG A 15 -3.438 -4.418 6.811 1.00 0.00 C ATOM 230 CD ARG A 15 -4.042 -4.868 8.132 1.00 0.00 C ATOM 231 NE ARG A 15 -3.028 -5.377 9.052 1.00 0.00 N ATOM 232 CZ ARG A 15 -2.230 -4.600 9.780 1.00 0.00 C ATOM 233 NH1 ARG A 15 -2.322 -3.278 9.697 1.00 0.00 N ATOM 234 NH2 ARG A 15 -1.335 -5.145 10.594 1.00 0.00 N ATOM 0 H ARG A 15 -2.488 -2.943 4.640 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.319 -4.994 4.317 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -4.288 -2.568 6.150 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -5.448 -3.871 6.319 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -3.099 -5.289 6.250 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -2.560 -3.801 7.003 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -4.565 -4.031 8.595 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -4.785 -5.644 7.946 1.00 0.00 H new ATOM 0 HE ARG A 15 -2.926 -6.388 9.142 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -3.007 -2.853 9.073 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -1.707 -2.688 10.258 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -1.259 -6.160 10.662 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -0.723 -4.549 11.152 1.00 0.00 H new ATOM 248 N ASN A 16 -5.408 -2.131 3.238 1.00 0.00 N ATOM 249 CA ASN A 16 -6.485 -1.469 2.517 1.00 0.00 C ATOM 250 C ASN A 16 -6.851 -2.259 1.270 1.00 0.00 C ATOM 251 O ASN A 16 -8.007 -2.598 1.055 1.00 0.00 O ATOM 252 CB ASN A 16 -6.067 -0.054 2.125 1.00 0.00 C ATOM 253 CG ASN A 16 -5.811 0.827 3.329 1.00 0.00 C ATOM 254 OD1 ASN A 16 -4.946 0.537 4.155 1.00 0.00 O ATOM 255 ND2 ASN A 16 -6.569 1.907 3.434 1.00 0.00 N ATOM 0 H ASN A 16 -4.545 -1.590 3.294 1.00 0.00 H new ATOM 0 HA ASN A 16 -7.355 -1.416 3.171 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -5.165 -0.101 1.514 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -6.846 0.395 1.509 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -6.448 2.540 4.225 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -7.274 2.106 2.724 1.00 0.00 H new ATOM 262 N ILE A 17 -5.848 -2.551 0.457 1.00 0.00 N ATOM 263 CA ILE A 17 -6.056 -3.313 -0.770 1.00 0.00 C ATOM 264 C ILE A 17 -6.463 -4.749 -0.449 1.00 0.00 C ATOM 265 O ILE A 17 -7.186 -5.389 -1.208 1.00 0.00 O ATOM 266 CB ILE A 17 -4.784 -3.354 -1.643 1.00 0.00 C ATOM 267 CG1 ILE A 17 -4.116 -1.979 -1.698 1.00 0.00 C ATOM 268 CG2 ILE A 17 -5.120 -3.839 -3.045 1.00 0.00 C ATOM 269 CD1 ILE A 17 -5.030 -0.887 -2.202 1.00 0.00 C ATOM 0 H ILE A 17 -4.881 -2.273 0.622 1.00 0.00 H new ATOM 0 HA ILE A 17 -6.850 -2.808 -1.320 1.00 0.00 H new ATOM 0 HB ILE A 17 -4.082 -4.054 -1.191 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -3.762 -1.715 -0.701 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -3.239 -2.035 -2.343 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -4.213 -3.863 -3.649 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -5.546 -4.841 -2.991 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -5.842 -3.162 -3.501 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -4.492 0.061 -2.215 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -5.364 -1.129 -3.211 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -5.895 -0.804 -1.544 1.00 0.00 H new ATOM 281 N THR A 18 -5.968 -5.248 0.676 1.00 0.00 N ATOM 282 CA THR A 18 -6.252 -6.615 1.106 1.00 0.00 C ATOM 283 C THR A 18 -7.636 -6.747 1.749 1.00 0.00 C ATOM 284 O THR A 18 -8.337 -7.736 1.530 1.00 0.00 O ATOM 285 CB THR A 18 -5.169 -7.078 2.088 1.00 0.00 C ATOM 286 OG1 THR A 18 -3.981 -7.422 1.397 1.00 0.00 O ATOM 287 CG2 THR A 18 -5.572 -8.275 2.925 1.00 0.00 C ATOM 0 H THR A 18 -5.365 -4.725 1.311 1.00 0.00 H new ATOM 0 HA THR A 18 -6.249 -7.249 0.219 1.00 0.00 H new ATOM 0 HB THR A 18 -5.014 -6.230 2.756 1.00 0.00 H new ATOM 0 HG1 THR A 18 -3.301 -7.713 2.040 1.00 0.00 H new ATOM 0 HG21 THR A 18 -4.754 -8.543 3.594 1.00 0.00 H new ATOM 0 HG22 THR A 18 -6.456 -8.027 3.513 1.00 0.00 H new ATOM 0 HG23 THR A 18 -5.796 -9.118 2.271 1.00 0.00 H new ATOM 295 N ILE A 19 -8.012 -5.768 2.563 1.00 0.00 N ATOM 296 CA ILE A 19 -9.295 -5.799 3.262 1.00 0.00 C ATOM 297 C ILE A 19 -10.369 -5.006 2.521 1.00 0.00 C ATOM 298 O ILE A 19 -11.449 -5.522 2.235 1.00 0.00 O ATOM 299 CB ILE A 19 -9.137 -5.245 4.701 1.00 0.00 C ATOM 300 CG1 ILE A 19 -8.393 -6.254 5.576 1.00 0.00 C ATOM 301 CG2 ILE A 19 -10.485 -4.898 5.324 1.00 0.00 C ATOM 302 CD1 ILE A 19 -7.039 -5.770 6.043 1.00 0.00 C ATOM 0 H ILE A 19 -7.447 -4.941 2.757 1.00 0.00 H new ATOM 0 HA ILE A 19 -9.616 -6.840 3.303 1.00 0.00 H new ATOM 0 HB ILE A 19 -8.556 -4.325 4.640 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -9.006 -6.488 6.447 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -8.265 -7.181 5.018 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -10.332 -4.513 6.332 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -10.982 -4.140 4.718 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -11.107 -5.792 5.368 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -6.570 -6.538 6.658 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -6.408 -5.563 5.178 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -7.161 -4.859 6.630 1.00 0.00 H new ATOM 314 N TYR A 20 -10.073 -3.748 2.241 1.00 0.00 N ATOM 315 CA TYR A 20 -11.018 -2.870 1.563 1.00 0.00 C ATOM 316 C TYR A 20 -10.945 -3.013 0.045 1.00 0.00 C ATOM 317 O TYR A 20 -11.803 -2.497 -0.670 1.00 0.00 O ATOM 318 CB TYR A 20 -10.734 -1.413 1.942 1.00 0.00 C ATOM 319 CG TYR A 20 -10.423 -1.204 3.409 1.00 0.00 C ATOM 320 CD1 TYR A 20 -11.061 -1.950 4.390 1.00 0.00 C ATOM 321 CD2 TYR A 20 -9.488 -0.255 3.813 1.00 0.00 C ATOM 322 CE1 TYR A 20 -10.780 -1.760 5.730 1.00 0.00 C ATOM 323 CE2 TYR A 20 -9.201 -0.060 5.151 1.00 0.00 C ATOM 324 CZ TYR A 20 -9.849 -0.815 6.105 1.00 0.00 C ATOM 325 OH TYR A 20 -9.566 -0.624 7.438 1.00 0.00 O ATOM 0 H TYR A 20 -9.182 -3.308 2.473 1.00 0.00 H new ATOM 0 HA TYR A 20 -12.019 -3.159 1.883 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -9.894 -1.052 1.349 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -11.598 -0.804 1.675 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -11.790 -2.692 4.101 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -8.978 0.339 3.069 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -11.287 -2.349 6.480 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -8.473 0.680 5.447 1.00 0.00 H new ATOM 0 HH TYR A 20 -8.888 0.077 7.531 1.00 0.00 H new ATOM 335 N GLY A 21 -9.911 -3.685 -0.447 1.00 0.00 N ATOM 336 CA GLY A 21 -9.755 -3.834 -1.882 1.00 0.00 C ATOM 337 C GLY A 21 -9.429 -2.510 -2.547 1.00 0.00 C ATOM 338 O GLY A 21 -9.414 -2.407 -3.774 1.00 0.00 O ATOM 0 H GLY A 21 -9.184 -4.126 0.116 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -8.962 -4.552 -2.090 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -10.672 -4.240 -2.308 1.00 0.00 H new ATOM 342 N TYR A 22 -9.170 -1.491 -1.726 1.00 0.00 N ATOM 343 CA TYR A 22 -8.848 -0.160 -2.215 1.00 0.00 C ATOM 344 C TYR A 22 -8.142 0.641 -1.127 1.00 0.00 C ATOM 345 O TYR A 22 -8.481 0.527 0.050 1.00 0.00 O ATOM 346 CB TYR A 22 -10.129 0.571 -2.634 1.00 0.00 C ATOM 347 CG TYR A 22 -10.922 1.105 -1.456 1.00 0.00 C ATOM 348 CD1 TYR A 22 -12.030 0.425 -0.970 1.00 0.00 C ATOM 349 CD2 TYR A 22 -10.544 2.283 -0.820 1.00 0.00 C ATOM 350 CE1 TYR A 22 -12.742 0.902 0.116 1.00 0.00 C ATOM 351 CE2 TYR A 22 -11.250 2.769 0.265 1.00 0.00 C ATOM 352 CZ TYR A 22 -12.346 2.075 0.729 1.00 0.00 C ATOM 353 OH TYR A 22 -13.052 2.552 1.810 1.00 0.00 O ATOM 0 H TYR A 22 -9.179 -1.570 -0.709 1.00 0.00 H new ATOM 0 HA TYR A 22 -8.189 -0.256 -3.078 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -9.869 1.398 -3.294 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -10.757 -0.110 -3.209 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -12.342 -0.492 -1.448 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -9.684 2.828 -1.180 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -13.602 0.361 0.482 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -10.944 3.687 0.746 1.00 0.00 H new ATOM 0 HH TYR A 22 -12.644 3.385 2.125 1.00 0.00 H new ATOM 363 N CYS A 23 -7.186 1.470 -1.519 1.00 0.00 N ATOM 364 CA CYS A 23 -6.476 2.300 -0.557 1.00 0.00 C ATOM 365 C CYS A 23 -6.647 3.775 -0.894 1.00 0.00 C ATOM 366 O CYS A 23 -5.764 4.389 -1.495 1.00 0.00 O ATOM 367 CB CYS A 23 -4.992 1.949 -0.508 1.00 0.00 C ATOM 368 SG CYS A 23 -4.106 2.779 0.832 1.00 0.00 S ATOM 0 H CYS A 23 -6.886 1.586 -2.487 1.00 0.00 H new ATOM 0 HA CYS A 23 -6.906 2.105 0.425 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -4.884 0.871 -0.392 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -4.531 2.215 -1.459 1.00 0.00 H new ATOM 0 HG CYS A 23 -3.014 3.309 0.367 1.00 0.00 H new ATOM 373 N LYS A 24 -7.782 4.344 -0.499 1.00 0.00 N ATOM 374 CA LYS A 24 -8.056 5.753 -0.758 1.00 0.00 C ATOM 375 C LYS A 24 -6.950 6.629 -0.176 1.00 0.00 C ATOM 376 O LYS A 24 -6.747 7.764 -0.610 1.00 0.00 O ATOM 377 CB LYS A 24 -9.410 6.151 -0.166 1.00 0.00 C ATOM 378 CG LYS A 24 -10.385 6.700 -1.195 1.00 0.00 C ATOM 379 CD LYS A 24 -10.516 8.213 -1.090 1.00 0.00 C ATOM 380 CE LYS A 24 -11.276 8.790 -2.274 1.00 0.00 C ATOM 381 NZ LYS A 24 -10.365 9.447 -3.251 1.00 0.00 N ATOM 0 H LYS A 24 -8.524 3.853 -0.000 1.00 0.00 H new ATOM 0 HA LYS A 24 -8.088 5.904 -1.837 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -9.856 5.282 0.317 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -9.252 6.901 0.609 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -10.048 6.432 -2.196 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -11.362 6.239 -1.054 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -11.031 8.471 -0.165 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -9.524 8.662 -1.039 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -11.830 7.995 -2.772 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -12.009 9.514 -1.917 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -10.921 9.827 -4.043 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -9.855 10.223 -2.782 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -9.682 8.751 -3.611 1.00 0.00 H new ATOM 395 N LYS A 25 -6.233 6.087 0.804 1.00 0.00 N ATOM 396 CA LYS A 25 -5.140 6.806 1.443 1.00 0.00 C ATOM 397 C LYS A 25 -3.843 6.646 0.650 1.00 0.00 C ATOM 398 O LYS A 25 -2.819 7.235 0.998 1.00 0.00 O ATOM 399 CB LYS A 25 -4.939 6.306 2.878 1.00 0.00 C ATOM 400 CG LYS A 25 -6.229 5.883 3.569 1.00 0.00 C ATOM 401 CD LYS A 25 -7.179 7.058 3.750 1.00 0.00 C ATOM 402 CE LYS A 25 -7.482 7.311 5.219 1.00 0.00 C ATOM 403 NZ LYS A 25 -6.253 7.639 5.992 1.00 0.00 N ATOM 0 H LYS A 25 -6.391 5.149 1.173 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.402 7.864 1.468 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -4.251 5.461 2.865 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -4.465 7.094 3.464 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.719 5.106 2.982 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -5.996 5.449 4.542 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -6.740 7.953 3.309 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -8.108 6.862 3.215 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -8.195 8.131 5.306 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -7.956 6.429 5.649 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -6.511 8.184 6.839 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -5.777 6.759 6.277 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -5.611 8.203 5.400 1.00 0.00 H new ATOM 417 N GLU A 26 -3.889 5.849 -0.419 1.00 0.00 N ATOM 418 CA GLU A 26 -2.714 5.624 -1.256 1.00 0.00 C ATOM 419 C GLU A 26 -2.123 6.957 -1.714 1.00 0.00 C ATOM 420 O GLU A 26 -0.905 7.111 -1.797 1.00 0.00 O ATOM 421 CB GLU A 26 -3.084 4.747 -2.461 1.00 0.00 C ATOM 422 CG GLU A 26 -2.104 4.839 -3.623 1.00 0.00 C ATOM 423 CD GLU A 26 -2.386 6.018 -4.533 1.00 0.00 C ATOM 424 OE1 GLU A 26 -1.674 7.039 -4.420 1.00 0.00 O ATOM 425 OE2 GLU A 26 -3.318 5.922 -5.359 1.00 0.00 O ATOM 0 H GLU A 26 -4.726 5.351 -0.723 1.00 0.00 H new ATOM 0 HA GLU A 26 -1.958 5.102 -0.670 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -3.147 3.709 -2.135 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -4.076 5.032 -2.813 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -1.090 4.921 -3.232 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -2.148 3.918 -4.204 1.00 0.00 H new ATOM 432 N LYS A 27 -2.996 7.920 -1.994 1.00 0.00 N ATOM 433 CA LYS A 27 -2.559 9.244 -2.422 1.00 0.00 C ATOM 434 C LYS A 27 -1.809 9.951 -1.293 1.00 0.00 C ATOM 435 O LYS A 27 -1.108 10.938 -1.519 1.00 0.00 O ATOM 436 CB LYS A 27 -3.758 10.086 -2.862 1.00 0.00 C ATOM 437 CG LYS A 27 -4.132 9.894 -4.322 1.00 0.00 C ATOM 438 CD LYS A 27 -3.560 11.000 -5.195 1.00 0.00 C ATOM 439 CE LYS A 27 -4.199 11.010 -6.574 1.00 0.00 C ATOM 440 NZ LYS A 27 -5.685 10.942 -6.498 1.00 0.00 N ATOM 0 H LYS A 27 -4.008 7.808 -1.932 1.00 0.00 H new ATOM 0 HA LYS A 27 -1.884 9.124 -3.269 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -4.616 9.834 -2.239 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -3.536 11.139 -2.688 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -3.764 8.928 -4.669 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -5.217 9.876 -4.421 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -3.719 11.964 -4.712 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -2.483 10.867 -5.293 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -3.904 11.915 -7.104 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -3.826 10.165 -7.153 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -6.094 11.284 -7.391 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -5.980 9.958 -6.337 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -6.020 11.536 -5.713 1.00 0.00 H new ATOM 454 N GLU A 28 -1.956 9.426 -0.080 1.00 0.00 N ATOM 455 CA GLU A 28 -1.296 9.977 1.091 1.00 0.00 C ATOM 456 C GLU A 28 -0.007 9.217 1.353 1.00 0.00 C ATOM 457 O GLU A 28 0.326 8.282 0.623 1.00 0.00 O ATOM 458 CB GLU A 28 -2.214 9.899 2.312 1.00 0.00 C ATOM 459 CG GLU A 28 -3.495 10.703 2.163 1.00 0.00 C ATOM 460 CD GLU A 28 -4.465 10.471 3.306 1.00 0.00 C ATOM 461 OE1 GLU A 28 -4.967 9.334 3.436 1.00 0.00 O ATOM 462 OE2 GLU A 28 -4.722 11.425 4.069 1.00 0.00 O ATOM 0 H GLU A 28 -2.535 8.609 0.115 1.00 0.00 H new ATOM 0 HA GLU A 28 -1.064 11.026 0.905 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -2.469 8.856 2.498 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -1.671 10.255 3.188 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -3.250 11.764 2.109 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -3.978 10.439 1.222 1.00 0.00 H new ATOM 469 N GLY A 29 0.721 9.616 2.385 1.00 0.00 N ATOM 470 CA GLY A 29 1.971 8.953 2.708 1.00 0.00 C ATOM 471 C GLY A 29 1.805 7.488 3.103 1.00 0.00 C ATOM 472 O GLY A 29 2.658 6.940 3.801 1.00 0.00 O ATOM 0 H GLY A 29 0.470 10.386 3.005 1.00 0.00 H new ATOM 0 HA2 GLY A 29 2.638 9.015 1.848 1.00 0.00 H new ATOM 0 HA3 GLY A 29 2.455 9.488 3.525 1.00 0.00 H new ATOM 476 N CYS A 30 0.723 6.841 2.659 1.00 0.00 N ATOM 477 CA CYS A 30 0.498 5.437 2.983 1.00 0.00 C ATOM 478 C CYS A 30 1.558 4.557 2.324 1.00 0.00 C ATOM 479 O CYS A 30 1.778 4.640 1.116 1.00 0.00 O ATOM 480 CB CYS A 30 -0.890 4.996 2.519 1.00 0.00 C ATOM 481 SG CYS A 30 -1.562 3.594 3.439 1.00 0.00 S ATOM 0 H CYS A 30 -0.002 7.265 2.080 1.00 0.00 H new ATOM 0 HA CYS A 30 0.566 5.326 4.065 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -1.576 5.838 2.608 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -0.842 4.734 1.462 1.00 0.00 H new ATOM 0 HG CYS A 30 -2.517 3.041 2.751 1.00 0.00 H new ATOM 486 N PRO A 31 2.235 3.699 3.108 1.00 0.00 N ATOM 487 CA PRO A 31 3.271 2.812 2.584 1.00 0.00 C ATOM 488 C PRO A 31 2.694 1.562 1.930 1.00 0.00 C ATOM 489 O PRO A 31 1.610 1.114 2.293 1.00 0.00 O ATOM 490 CB PRO A 31 4.064 2.442 3.836 1.00 0.00 C ATOM 491 CG PRO A 31 3.058 2.471 4.935 1.00 0.00 C ATOM 492 CD PRO A 31 2.048 3.529 4.563 1.00 0.00 C ATOM 0 HA PRO A 31 3.864 3.287 1.802 1.00 0.00 H new ATOM 0 HB2 PRO A 31 4.520 1.456 3.741 1.00 0.00 H new ATOM 0 HB3 PRO A 31 4.872 3.151 4.018 1.00 0.00 H new ATOM 0 HG2 PRO A 31 2.578 1.499 5.047 1.00 0.00 H new ATOM 0 HG3 PRO A 31 3.532 2.705 5.888 1.00 0.00 H new ATOM 0 HD2 PRO A 31 1.032 3.214 4.802 1.00 0.00 H new ATOM 0 HD3 PRO A 31 2.227 4.460 5.101 1.00 0.00 H new ATOM 500 N PHE A 32 3.446 1.017 0.967 1.00 0.00 N ATOM 501 CA PHE A 32 3.073 -0.194 0.219 1.00 0.00 C ATOM 502 C PHE A 32 2.668 0.147 -1.206 1.00 0.00 C ATOM 503 O PHE A 32 2.225 1.260 -1.487 1.00 0.00 O ATOM 504 CB PHE A 32 1.952 -0.987 0.905 1.00 0.00 C ATOM 505 CG PHE A 32 2.348 -1.505 2.256 1.00 0.00 C ATOM 506 CD1 PHE A 32 3.568 -2.129 2.427 1.00 0.00 C ATOM 507 CD2 PHE A 32 1.513 -1.359 3.351 1.00 0.00 C ATOM 508 CE1 PHE A 32 3.955 -2.601 3.664 1.00 0.00 C ATOM 509 CE2 PHE A 32 1.892 -1.831 4.594 1.00 0.00 C ATOM 510 CZ PHE A 32 3.115 -2.453 4.751 1.00 0.00 C ATOM 0 H PHE A 32 4.343 1.408 0.680 1.00 0.00 H new ATOM 0 HA PHE A 32 3.960 -0.827 0.198 1.00 0.00 H new ATOM 0 HB2 PHE A 32 1.074 -0.350 1.009 1.00 0.00 H new ATOM 0 HB3 PHE A 32 1.665 -1.825 0.270 1.00 0.00 H new ATOM 0 HD1 PHE A 32 4.228 -2.249 1.581 1.00 0.00 H new ATOM 0 HD2 PHE A 32 0.556 -0.872 3.233 1.00 0.00 H new ATOM 0 HE1 PHE A 32 4.913 -3.085 3.783 1.00 0.00 H new ATOM 0 HE2 PHE A 32 1.232 -1.713 5.441 1.00 0.00 H new ATOM 0 HZ PHE A 32 3.414 -2.823 5.721 1.00 0.00 H new ATOM 520 N LYS A 33 2.826 -0.817 -2.104 1.00 0.00 N ATOM 521 CA LYS A 33 2.471 -0.612 -3.503 1.00 0.00 C ATOM 522 C LYS A 33 0.985 -0.872 -3.718 1.00 0.00 C ATOM 523 O LYS A 33 0.561 -2.015 -3.889 1.00 0.00 O ATOM 524 CB LYS A 33 3.302 -1.521 -4.412 1.00 0.00 C ATOM 525 CG LYS A 33 2.913 -1.446 -5.882 1.00 0.00 C ATOM 526 CD LYS A 33 2.841 -0.007 -6.371 1.00 0.00 C ATOM 527 CE LYS A 33 4.195 0.680 -6.294 1.00 0.00 C ATOM 528 NZ LYS A 33 4.775 0.915 -7.645 1.00 0.00 N ATOM 0 H LYS A 33 3.195 -1.744 -1.891 1.00 0.00 H new ATOM 0 HA LYS A 33 2.687 0.425 -3.760 1.00 0.00 H new ATOM 0 HB2 LYS A 33 4.354 -1.255 -4.311 1.00 0.00 H new ATOM 0 HB3 LYS A 33 3.199 -2.551 -4.071 1.00 0.00 H new ATOM 0 HG2 LYS A 33 3.639 -1.998 -6.479 1.00 0.00 H new ATOM 0 HG3 LYS A 33 1.947 -1.929 -6.028 1.00 0.00 H new ATOM 0 HD2 LYS A 33 2.482 0.010 -7.400 1.00 0.00 H new ATOM 0 HD3 LYS A 33 2.118 0.546 -5.771 1.00 0.00 H new ATOM 0 HE2 LYS A 33 4.090 1.632 -5.773 1.00 0.00 H new ATOM 0 HE3 LYS A 33 4.880 0.069 -5.706 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 5.698 1.385 -7.550 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 4.899 0.005 -8.133 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 4.134 1.520 -8.198 1.00 0.00 H new ATOM 542 N HIS A 34 0.201 0.198 -3.706 1.00 0.00 N ATOM 543 CA HIS A 34 -1.238 0.088 -3.896 1.00 0.00 C ATOM 544 C HIS A 34 -1.596 0.193 -5.374 1.00 0.00 C ATOM 545 O HIS A 34 -2.027 1.245 -5.847 1.00 0.00 O ATOM 546 CB HIS A 34 -1.962 1.181 -3.102 1.00 0.00 C ATOM 547 CG HIS A 34 -1.407 1.392 -1.723 1.00 0.00 C ATOM 548 ND1 HIS A 34 -0.189 1.983 -1.467 1.00 0.00 N ATOM 549 CD2 HIS A 34 -1.931 1.072 -0.512 1.00 0.00 C ATOM 550 CE1 HIS A 34 -0.010 2.000 -0.138 1.00 0.00 C ATOM 551 NE2 HIS A 34 -1.037 1.461 0.487 1.00 0.00 N ATOM 0 H HIS A 34 0.538 1.151 -3.567 1.00 0.00 H new ATOM 0 HA HIS A 34 -1.558 -0.888 -3.531 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -1.904 2.119 -3.655 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -3.018 0.922 -3.024 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -2.885 0.594 -0.348 1.00 0.00 H new ATOM 0 HE1 HIS A 34 0.862 2.403 0.355 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -1.155 1.351 1.494 1.00 0.00 H new