USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=6 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 100:sc= 0.00936 USER MOD Set 1.2: A 16 ASN : amide:sc= -2.73 K(o=-12,f=-13!) USER MOD Set 1.3: A 23 CYS SG : rot 126:sc= -2.08! USER MOD Set 1.4: A 30 CYS SG : rot -163:sc= -0.377 USER MOD Set 1.5: A 34 HIS : no HD1:sc= -6.57! C(o=-12!,f=-17!) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 113 N TRP A 8 10.520 -2.361 -0.408 1.00 0.00 N ATOM 114 CA TRP A 8 9.929 -3.165 0.657 1.00 0.00 C ATOM 115 C TRP A 8 8.406 -3.084 0.635 1.00 0.00 C ATOM 116 O TRP A 8 7.718 -4.105 0.650 1.00 0.00 O ATOM 117 CB TRP A 8 10.463 -2.706 2.020 1.00 0.00 C ATOM 118 CG TRP A 8 9.732 -1.528 2.616 1.00 0.00 C ATOM 119 CD1 TRP A 8 9.966 -0.202 2.383 1.00 0.00 C ATOM 120 CD2 TRP A 8 8.641 -1.578 3.542 1.00 0.00 C ATOM 121 NE1 TRP A 8 9.092 0.569 3.107 1.00 0.00 N ATOM 122 CE2 TRP A 8 8.269 -0.251 3.827 1.00 0.00 C ATOM 123 CE3 TRP A 8 7.946 -2.615 4.158 1.00 0.00 C ATOM 124 CZ2 TRP A 8 7.232 0.063 4.699 1.00 0.00 C ATOM 125 CZ3 TRP A 8 6.917 -2.304 5.025 1.00 0.00 C ATOM 126 CH2 TRP A 8 6.567 -0.976 5.289 1.00 0.00 C ATOM 0 HA TRP A 8 10.212 -4.205 0.491 1.00 0.00 H new ATOM 0 HB2 TRP A 8 10.408 -3.542 2.717 1.00 0.00 H new ATOM 0 HB3 TRP A 8 11.517 -2.448 1.915 1.00 0.00 H new ATOM 0 HD1 TRP A 8 10.729 0.184 1.724 1.00 0.00 H new ATOM 0 HE1 TRP A 8 9.061 1.589 3.108 1.00 0.00 H new ATOM 0 HE3 TRP A 8 8.207 -3.644 3.961 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 6.962 1.089 4.902 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 6.372 -3.102 5.508 1.00 0.00 H new ATOM 0 HH2 TRP A 8 5.756 -0.767 5.972 1.00 0.00 H new ATOM 137 N ALA A 9 7.890 -1.863 0.613 1.00 0.00 N ATOM 138 CA ALA A 9 6.451 -1.645 0.609 1.00 0.00 C ATOM 139 C ALA A 9 5.808 -2.237 -0.639 1.00 0.00 C ATOM 140 O ALA A 9 4.681 -2.730 -0.599 1.00 0.00 O ATOM 141 CB ALA A 9 6.148 -0.157 0.711 1.00 0.00 C ATOM 0 H ALA A 9 8.447 -1.009 0.598 1.00 0.00 H new ATOM 0 HA ALA A 9 6.026 -2.153 1.475 1.00 0.00 H new ATOM 0 HB1 ALA A 9 5.069 -0.004 0.707 1.00 0.00 H new ATOM 0 HB2 ALA A 9 6.567 0.237 1.637 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.591 0.364 -0.138 1.00 0.00 H new ATOM 147 N LYS A 10 6.531 -2.184 -1.747 1.00 0.00 N ATOM 148 CA LYS A 10 6.028 -2.712 -3.010 1.00 0.00 C ATOM 149 C LYS A 10 5.884 -4.229 -2.963 1.00 0.00 C ATOM 150 O LYS A 10 5.192 -4.818 -3.793 1.00 0.00 O ATOM 151 CB LYS A 10 6.947 -2.309 -4.165 1.00 0.00 C ATOM 152 CG LYS A 10 6.216 -2.134 -5.487 1.00 0.00 C ATOM 153 CD LYS A 10 6.933 -2.849 -6.622 1.00 0.00 C ATOM 154 CE LYS A 10 8.024 -1.981 -7.228 1.00 0.00 C ATOM 155 NZ LYS A 10 8.813 -2.715 -8.255 1.00 0.00 N ATOM 0 H LYS A 10 7.467 -1.782 -1.799 1.00 0.00 H new ATOM 0 HA LYS A 10 5.040 -2.283 -3.175 1.00 0.00 H new ATOM 0 HB2 LYS A 10 7.450 -1.376 -3.910 1.00 0.00 H new ATOM 0 HB3 LYS A 10 7.722 -3.067 -4.284 1.00 0.00 H new ATOM 0 HG2 LYS A 10 5.201 -2.521 -5.396 1.00 0.00 H new ATOM 0 HG3 LYS A 10 6.133 -1.072 -5.720 1.00 0.00 H new ATOM 0 HD2 LYS A 10 7.369 -3.777 -6.251 1.00 0.00 H new ATOM 0 HD3 LYS A 10 6.213 -3.122 -7.394 1.00 0.00 H new ATOM 0 HE2 LYS A 10 7.575 -1.096 -7.679 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.691 -1.633 -6.439 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 9.546 -2.088 -8.643 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 9.263 -3.545 -7.819 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 8.182 -3.026 -9.021 1.00 0.00 H new ATOM 169 N ASP A 11 6.535 -4.861 -1.992 1.00 0.00 N ATOM 170 CA ASP A 11 6.463 -6.310 -1.855 1.00 0.00 C ATOM 171 C ASP A 11 5.475 -6.715 -0.762 1.00 0.00 C ATOM 172 O ASP A 11 5.261 -7.903 -0.520 1.00 0.00 O ATOM 173 CB ASP A 11 7.848 -6.883 -1.546 1.00 0.00 C ATOM 174 CG ASP A 11 8.015 -8.298 -2.064 1.00 0.00 C ATOM 175 OD1 ASP A 11 7.293 -8.673 -3.012 1.00 0.00 O ATOM 176 OD2 ASP A 11 8.868 -9.032 -1.522 1.00 0.00 O ATOM 0 H ASP A 11 7.114 -4.396 -1.293 1.00 0.00 H new ATOM 0 HA ASP A 11 6.109 -6.718 -2.802 1.00 0.00 H new ATOM 0 HB2 ASP A 11 8.611 -6.244 -1.991 1.00 0.00 H new ATOM 0 HB3 ASP A 11 8.011 -6.872 -0.468 1.00 0.00 H new ATOM 181 N ILE A 12 4.877 -5.726 -0.101 1.00 0.00 N ATOM 182 CA ILE A 12 3.919 -5.994 0.962 1.00 0.00 C ATOM 183 C ILE A 12 2.578 -5.308 0.685 1.00 0.00 C ATOM 184 O ILE A 12 2.476 -4.085 0.749 1.00 0.00 O ATOM 185 CB ILE A 12 4.468 -5.532 2.327 1.00 0.00 C ATOM 186 CG1 ILE A 12 5.707 -6.348 2.697 1.00 0.00 C ATOM 187 CG2 ILE A 12 3.406 -5.655 3.411 1.00 0.00 C ATOM 188 CD1 ILE A 12 6.719 -5.576 3.516 1.00 0.00 C ATOM 0 H ILE A 12 5.040 -4.736 -0.284 1.00 0.00 H new ATOM 0 HA ILE A 12 3.759 -7.072 0.992 1.00 0.00 H new ATOM 0 HB ILE A 12 4.748 -4.481 2.248 1.00 0.00 H new ATOM 0 HG12 ILE A 12 5.397 -7.231 3.256 1.00 0.00 H new ATOM 0 HG13 ILE A 12 6.185 -6.701 1.783 1.00 0.00 H new ATOM 0 HG21 ILE A 12 3.818 -5.323 4.364 1.00 0.00 H new ATOM 0 HG22 ILE A 12 2.548 -5.035 3.151 1.00 0.00 H new ATOM 0 HG23 ILE A 12 3.090 -6.695 3.495 1.00 0.00 H new ATOM 0 HD11 ILE A 12 7.571 -6.218 3.741 1.00 0.00 H new ATOM 0 HD12 ILE A 12 7.058 -4.708 2.951 1.00 0.00 H new ATOM 0 HD13 ILE A 12 6.258 -5.245 4.447 1.00 0.00 H new ATOM 200 N PRO A 13 1.529 -6.090 0.370 1.00 0.00 N ATOM 201 CA PRO A 13 0.196 -5.544 0.084 1.00 0.00 C ATOM 202 C PRO A 13 -0.394 -4.807 1.281 1.00 0.00 C ATOM 203 O PRO A 13 -0.417 -5.327 2.397 1.00 0.00 O ATOM 204 CB PRO A 13 -0.647 -6.784 -0.245 1.00 0.00 C ATOM 205 CG PRO A 13 0.339 -7.854 -0.567 1.00 0.00 C ATOM 206 CD PRO A 13 1.552 -7.558 0.265 1.00 0.00 C ATOM 0 HA PRO A 13 0.226 -4.811 -0.722 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -1.275 -7.068 0.599 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -1.312 -6.595 -1.088 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -0.064 -8.840 -0.334 1.00 0.00 H new ATOM 0 HG3 PRO A 13 0.584 -7.853 -1.629 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.496 -8.034 1.244 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.465 -7.915 -0.211 1.00 0.00 H new ATOM 214 N CYS A 14 -0.879 -3.597 1.033 1.00 0.00 N ATOM 215 CA CYS A 14 -1.482 -2.780 2.078 1.00 0.00 C ATOM 216 C CYS A 14 -2.793 -3.389 2.554 1.00 0.00 C ATOM 217 O CYS A 14 -3.602 -3.850 1.749 1.00 0.00 O ATOM 218 CB CYS A 14 -1.726 -1.356 1.581 1.00 0.00 C ATOM 219 SG CYS A 14 -2.291 -0.221 2.871 1.00 0.00 S ATOM 0 H CYS A 14 -0.866 -3.158 0.112 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.785 -2.747 2.915 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.804 -0.969 1.148 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -2.467 -1.382 0.782 1.00 0.00 H new ATOM 0 HG CYS A 14 -1.288 0.492 3.291 1.00 0.00 H new ATOM 224 N ARG A 15 -3.000 -3.394 3.867 1.00 0.00 N ATOM 225 CA ARG A 15 -4.219 -3.953 4.442 1.00 0.00 C ATOM 226 C ARG A 15 -5.454 -3.338 3.785 1.00 0.00 C ATOM 227 O ARG A 15 -6.526 -3.939 3.778 1.00 0.00 O ATOM 228 CB ARG A 15 -4.254 -3.710 5.953 1.00 0.00 C ATOM 229 CG ARG A 15 -3.775 -2.326 6.359 1.00 0.00 C ATOM 230 CD ARG A 15 -4.433 -1.865 7.650 1.00 0.00 C ATOM 231 NE ARG A 15 -3.607 -0.897 8.369 1.00 0.00 N ATOM 232 CZ ARG A 15 -4.077 -0.061 9.293 1.00 0.00 C ATOM 233 NH1 ARG A 15 -5.365 -0.073 9.615 1.00 0.00 N ATOM 234 NH2 ARG A 15 -3.258 0.789 9.896 1.00 0.00 N ATOM 0 H ARG A 15 -2.343 -3.019 4.551 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.224 -5.027 4.257 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -5.273 -3.852 6.312 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.635 -4.459 6.447 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -2.692 -2.337 6.485 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -3.996 -1.615 5.563 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -5.401 -1.419 7.424 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -4.621 -2.727 8.290 1.00 0.00 H new ATOM 0 HE ARG A 15 -2.611 -0.860 8.150 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -6.000 -0.725 9.154 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -5.720 0.569 10.323 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -2.268 0.803 9.652 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -3.618 1.429 10.604 1.00 0.00 H new ATOM 248 N ASN A 16 -5.290 -2.150 3.213 1.00 0.00 N ATOM 249 CA ASN A 16 -6.381 -1.469 2.529 1.00 0.00 C ATOM 250 C ASN A 16 -6.863 -2.303 1.354 1.00 0.00 C ATOM 251 O ASN A 16 -8.032 -2.660 1.270 1.00 0.00 O ATOM 252 CB ASN A 16 -5.927 -0.094 2.034 1.00 0.00 C ATOM 253 CG ASN A 16 -6.447 1.035 2.896 1.00 0.00 C ATOM 254 OD1 ASN A 16 -7.453 1.666 2.576 1.00 0.00 O ATOM 255 ND2 ASN A 16 -5.759 1.298 3.997 1.00 0.00 N ATOM 0 H ASN A 16 -4.408 -1.638 3.210 1.00 0.00 H new ATOM 0 HA ASN A 16 -7.201 -1.336 3.235 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -4.838 -0.060 2.015 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -6.268 0.050 1.009 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -6.058 2.050 4.618 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -4.930 0.749 4.224 1.00 0.00 H new ATOM 262 N ILE A 17 -5.943 -2.614 0.453 1.00 0.00 N ATOM 263 CA ILE A 17 -6.261 -3.419 -0.725 1.00 0.00 C ATOM 264 C ILE A 17 -6.607 -4.850 -0.327 1.00 0.00 C ATOM 265 O ILE A 17 -7.362 -5.536 -1.015 1.00 0.00 O ATOM 266 CB ILE A 17 -5.086 -3.470 -1.727 1.00 0.00 C ATOM 267 CG1 ILE A 17 -4.356 -2.127 -1.796 1.00 0.00 C ATOM 268 CG2 ILE A 17 -5.588 -3.870 -3.105 1.00 0.00 C ATOM 269 CD1 ILE A 17 -5.264 -0.963 -2.113 1.00 0.00 C ATOM 0 H ILE A 17 -4.967 -2.322 0.512 1.00 0.00 H new ATOM 0 HA ILE A 17 -7.116 -2.940 -1.201 1.00 0.00 H new ATOM 0 HB ILE A 17 -4.376 -4.219 -1.376 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -3.861 -1.942 -0.843 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -3.575 -2.185 -2.554 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -4.751 -3.902 -3.802 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -6.054 -4.854 -3.051 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -6.320 -3.141 -3.451 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -4.679 -0.044 -2.146 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -5.740 -1.125 -3.080 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -6.030 -0.878 -1.342 1.00 0.00 H new ATOM 281 N THR A 18 -6.026 -5.303 0.778 1.00 0.00 N ATOM 282 CA THR A 18 -6.247 -6.662 1.265 1.00 0.00 C ATOM 283 C THR A 18 -7.586 -6.804 1.998 1.00 0.00 C ATOM 284 O THR A 18 -8.282 -7.808 1.842 1.00 0.00 O ATOM 285 CB THR A 18 -5.091 -7.072 2.186 1.00 0.00 C ATOM 286 OG1 THR A 18 -3.965 -7.468 1.424 1.00 0.00 O ATOM 287 CG2 THR A 18 -5.428 -8.212 3.126 1.00 0.00 C ATOM 0 H THR A 18 -5.396 -4.748 1.356 1.00 0.00 H new ATOM 0 HA THR A 18 -6.284 -7.324 0.400 1.00 0.00 H new ATOM 0 HB THR A 18 -4.882 -6.187 2.786 1.00 0.00 H new ATOM 0 HG1 THR A 18 -3.236 -7.725 2.027 1.00 0.00 H new ATOM 0 HG21 THR A 18 -4.560 -8.443 3.744 1.00 0.00 H new ATOM 0 HG22 THR A 18 -6.262 -7.922 3.765 1.00 0.00 H new ATOM 0 HG23 THR A 18 -5.705 -9.092 2.546 1.00 0.00 H new ATOM 295 N ILE A 19 -7.925 -5.814 2.815 1.00 0.00 N ATOM 296 CA ILE A 19 -9.162 -5.850 3.592 1.00 0.00 C ATOM 297 C ILE A 19 -10.284 -5.074 2.910 1.00 0.00 C ATOM 298 O ILE A 19 -11.375 -5.600 2.692 1.00 0.00 O ATOM 299 CB ILE A 19 -8.922 -5.275 5.012 1.00 0.00 C ATOM 300 CG1 ILE A 19 -8.159 -6.284 5.870 1.00 0.00 C ATOM 301 CG2 ILE A 19 -10.227 -4.886 5.697 1.00 0.00 C ATOM 302 CD1 ILE A 19 -6.854 -5.750 6.419 1.00 0.00 C ATOM 0 H ILE A 19 -7.362 -4.976 2.958 1.00 0.00 H new ATOM 0 HA ILE A 19 -9.469 -6.893 3.665 1.00 0.00 H new ATOM 0 HB ILE A 19 -8.325 -4.370 4.901 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -8.793 -6.594 6.701 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -7.956 -7.174 5.275 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -10.013 -4.488 6.689 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -10.737 -4.127 5.104 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -10.866 -5.764 5.789 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -6.368 -6.521 7.017 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -6.201 -5.466 5.594 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -7.051 -4.878 7.042 1.00 0.00 H new ATOM 314 N TYR A 20 -10.014 -3.816 2.600 1.00 0.00 N ATOM 315 CA TYR A 20 -11.002 -2.949 1.972 1.00 0.00 C ATOM 316 C TYR A 20 -11.014 -3.103 0.454 1.00 0.00 C ATOM 317 O TYR A 20 -11.917 -2.599 -0.217 1.00 0.00 O ATOM 318 CB TYR A 20 -10.708 -1.490 2.332 1.00 0.00 C ATOM 319 CG TYR A 20 -10.342 -1.277 3.787 1.00 0.00 C ATOM 320 CD1 TYR A 20 -9.386 -0.335 4.153 1.00 0.00 C ATOM 321 CD2 TYR A 20 -10.953 -2.013 4.794 1.00 0.00 C ATOM 322 CE1 TYR A 20 -9.051 -0.135 5.479 1.00 0.00 C ATOM 323 CE2 TYR A 20 -10.623 -1.818 6.122 1.00 0.00 C ATOM 324 CZ TYR A 20 -9.673 -0.879 6.459 1.00 0.00 C ATOM 325 OH TYR A 20 -9.343 -0.682 7.781 1.00 0.00 O ATOM 0 H TYR A 20 -9.114 -3.369 2.774 1.00 0.00 H new ATOM 0 HA TYR A 20 -11.983 -3.241 2.346 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -9.892 -1.129 1.706 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -11.583 -0.885 2.095 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -8.897 0.250 3.388 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -11.699 -2.750 4.535 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -8.306 0.600 5.746 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -11.108 -2.399 6.892 1.00 0.00 H new ATOM 0 HH TYR A 20 -9.873 -1.285 8.344 1.00 0.00 H new ATOM 335 N GLY A 21 -10.006 -3.774 -0.092 1.00 0.00 N ATOM 336 CA GLY A 21 -9.931 -3.938 -1.530 1.00 0.00 C ATOM 337 C GLY A 21 -9.615 -2.628 -2.231 1.00 0.00 C ATOM 338 O GLY A 21 -9.642 -2.550 -3.460 1.00 0.00 O ATOM 0 H GLY A 21 -9.244 -4.205 0.432 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -9.165 -4.674 -1.772 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -10.878 -4.330 -1.901 1.00 0.00 H new ATOM 342 N TYR A 22 -9.321 -1.593 -1.443 1.00 0.00 N ATOM 343 CA TYR A 22 -9.006 -0.276 -1.979 1.00 0.00 C ATOM 344 C TYR A 22 -8.257 0.556 -0.946 1.00 0.00 C ATOM 345 O TYR A 22 -8.561 0.497 0.245 1.00 0.00 O ATOM 346 CB TYR A 22 -10.298 0.450 -2.372 1.00 0.00 C ATOM 347 CG TYR A 22 -11.024 1.051 -1.184 1.00 0.00 C ATOM 348 CD1 TYR A 22 -12.066 0.374 -0.564 1.00 0.00 C ATOM 349 CD2 TYR A 22 -10.644 2.285 -0.668 1.00 0.00 C ATOM 350 CE1 TYR A 22 -12.712 0.910 0.534 1.00 0.00 C ATOM 351 CE2 TYR A 22 -11.287 2.830 0.427 1.00 0.00 C ATOM 352 CZ TYR A 22 -12.319 2.137 1.025 1.00 0.00 C ATOM 353 OH TYR A 22 -12.960 2.674 2.118 1.00 0.00 O ATOM 0 H TYR A 22 -9.296 -1.646 -0.425 1.00 0.00 H new ATOM 0 HA TYR A 22 -8.375 -0.404 -2.858 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -10.062 1.240 -3.084 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -10.961 -0.250 -2.880 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -12.377 -0.587 -0.946 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -9.832 2.827 -1.131 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -13.520 0.371 1.005 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -10.984 3.792 0.812 1.00 0.00 H new ATOM 0 HH TYR A 22 -12.561 3.542 2.337 1.00 0.00 H new ATOM 363 N CYS A 23 -7.304 1.355 -1.403 1.00 0.00 N ATOM 364 CA CYS A 23 -6.555 2.217 -0.503 1.00 0.00 C ATOM 365 C CYS A 23 -6.717 3.678 -0.903 1.00 0.00 C ATOM 366 O CYS A 23 -5.841 4.253 -1.548 1.00 0.00 O ATOM 367 CB CYS A 23 -5.074 1.850 -0.477 1.00 0.00 C ATOM 368 SG CYS A 23 -4.166 2.641 0.871 1.00 0.00 S ATOM 0 H CYS A 23 -7.033 1.424 -2.384 1.00 0.00 H new ATOM 0 HA CYS A 23 -6.959 2.071 0.499 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -4.976 0.768 -0.386 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -4.620 2.132 -1.427 1.00 0.00 H new ATOM 0 HG CYS A 23 -3.551 1.734 1.571 1.00 0.00 H new ATOM 373 N LYS A 24 -7.838 4.277 -0.514 1.00 0.00 N ATOM 374 CA LYS A 24 -8.101 5.675 -0.834 1.00 0.00 C ATOM 375 C LYS A 24 -6.972 6.563 -0.318 1.00 0.00 C ATOM 376 O LYS A 24 -6.761 7.669 -0.814 1.00 0.00 O ATOM 377 CB LYS A 24 -9.438 6.117 -0.232 1.00 0.00 C ATOM 378 CG LYS A 24 -10.522 6.357 -1.272 1.00 0.00 C ATOM 379 CD LYS A 24 -11.301 7.632 -0.984 1.00 0.00 C ATOM 380 CE LYS A 24 -11.761 8.305 -2.267 1.00 0.00 C ATOM 381 NZ LYS A 24 -13.098 8.942 -2.112 1.00 0.00 N ATOM 0 H LYS A 24 -8.576 3.818 0.021 1.00 0.00 H new ATOM 0 HA LYS A 24 -8.155 5.776 -1.918 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -9.781 5.356 0.470 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -9.285 7.032 0.340 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -10.070 6.422 -2.262 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -11.205 5.508 -1.289 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -12.166 7.399 -0.364 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -10.677 8.320 -0.414 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -11.032 9.059 -2.563 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -11.801 7.568 -3.069 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -13.375 9.390 -3.009 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -13.799 8.219 -1.855 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -13.054 9.663 -1.364 1.00 0.00 H new ATOM 395 N LYS A 25 -6.244 6.063 0.677 1.00 0.00 N ATOM 396 CA LYS A 25 -5.132 6.800 1.258 1.00 0.00 C ATOM 397 C LYS A 25 -3.860 6.612 0.430 1.00 0.00 C ATOM 398 O LYS A 25 -2.822 7.200 0.735 1.00 0.00 O ATOM 399 CB LYS A 25 -4.881 6.346 2.700 1.00 0.00 C ATOM 400 CG LYS A 25 -6.142 5.919 3.444 1.00 0.00 C ATOM 401 CD LYS A 25 -6.049 4.477 3.920 1.00 0.00 C ATOM 402 CE LYS A 25 -5.346 4.379 5.264 1.00 0.00 C ATOM 403 NZ LYS A 25 -6.297 4.532 6.401 1.00 0.00 N ATOM 0 H LYS A 25 -6.407 5.148 1.097 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.396 7.857 1.258 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -4.177 5.514 2.691 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -4.406 7.159 3.249 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.301 6.576 4.299 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.007 6.032 2.790 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -7.050 4.054 4.000 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.510 3.883 3.182 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -4.841 3.416 5.340 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -4.577 5.148 5.328 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -5.778 4.459 7.300 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -6.761 5.461 6.343 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -7.017 3.783 6.355 1.00 0.00 H new ATOM 417 N GLU A 26 -3.944 5.794 -0.620 1.00 0.00 N ATOM 418 CA GLU A 26 -2.797 5.540 -1.486 1.00 0.00 C ATOM 419 C GLU A 26 -2.212 6.857 -1.997 1.00 0.00 C ATOM 420 O GLU A 26 -0.999 6.983 -2.168 1.00 0.00 O ATOM 421 CB GLU A 26 -3.211 4.633 -2.655 1.00 0.00 C ATOM 422 CG GLU A 26 -2.316 4.743 -3.882 1.00 0.00 C ATOM 423 CD GLU A 26 -2.687 5.914 -4.772 1.00 0.00 C ATOM 424 OE1 GLU A 26 -1.851 6.311 -5.611 1.00 0.00 O ATOM 425 OE2 GLU A 26 -3.814 6.433 -4.632 1.00 0.00 O ATOM 0 H GLU A 26 -4.794 5.298 -0.889 1.00 0.00 H new ATOM 0 HA GLU A 26 -2.025 5.029 -0.910 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -3.213 3.598 -2.313 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -4.234 4.876 -2.943 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -1.279 4.849 -3.563 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -2.380 3.820 -4.458 1.00 0.00 H new ATOM 432 N LYS A 27 -3.081 7.838 -2.223 1.00 0.00 N ATOM 433 CA LYS A 27 -2.648 9.150 -2.695 1.00 0.00 C ATOM 434 C LYS A 27 -1.892 9.897 -1.596 1.00 0.00 C ATOM 435 O LYS A 27 -1.251 10.917 -1.852 1.00 0.00 O ATOM 436 CB LYS A 27 -3.853 9.974 -3.153 1.00 0.00 C ATOM 437 CG LYS A 27 -4.353 9.602 -4.539 1.00 0.00 C ATOM 438 CD LYS A 27 -5.102 10.754 -5.190 1.00 0.00 C ATOM 439 CE LYS A 27 -4.238 11.477 -6.212 1.00 0.00 C ATOM 440 NZ LYS A 27 -4.635 11.144 -7.609 1.00 0.00 N ATOM 0 H LYS A 27 -4.088 7.750 -2.087 1.00 0.00 H new ATOM 0 HA LYS A 27 -1.976 9.004 -3.541 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -4.664 9.845 -2.437 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -3.585 11.030 -3.144 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -3.509 9.315 -5.166 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -5.008 8.734 -4.469 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -6.002 10.376 -5.676 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -5.426 11.458 -4.423 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -4.318 12.553 -6.059 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -3.193 11.210 -6.058 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -4.023 11.656 -8.275 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -4.535 10.120 -7.764 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -5.625 11.422 -7.764 1.00 0.00 H new ATOM 454 N GLU A 28 -1.966 9.373 -0.374 1.00 0.00 N ATOM 455 CA GLU A 28 -1.289 9.968 0.766 1.00 0.00 C ATOM 456 C GLU A 28 0.011 9.227 1.033 1.00 0.00 C ATOM 457 O GLU A 28 0.340 8.269 0.333 1.00 0.00 O ATOM 458 CB GLU A 28 -2.186 9.923 2.006 1.00 0.00 C ATOM 459 CG GLU A 28 -3.011 11.184 2.205 1.00 0.00 C ATOM 460 CD GLU A 28 -4.496 10.949 2.000 1.00 0.00 C ATOM 461 OE1 GLU A 28 -5.301 11.566 2.730 1.00 0.00 O ATOM 462 OE2 GLU A 28 -4.852 10.150 1.110 1.00 0.00 O ATOM 0 H GLU A 28 -2.495 8.529 -0.152 1.00 0.00 H new ATOM 0 HA GLU A 28 -1.068 11.011 0.540 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -2.857 9.068 1.928 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -1.566 9.762 2.888 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -2.843 11.568 3.211 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -2.669 11.951 1.510 1.00 0.00 H new ATOM 469 N GLY A 29 0.753 9.670 2.037 1.00 0.00 N ATOM 470 CA GLY A 29 2.013 9.029 2.363 1.00 0.00 C ATOM 471 C GLY A 29 1.863 7.589 2.846 1.00 0.00 C ATOM 472 O GLY A 29 2.721 7.092 3.574 1.00 0.00 O ATOM 0 H GLY A 29 0.507 10.461 2.632 1.00 0.00 H new ATOM 0 HA2 GLY A 29 2.656 9.042 1.483 1.00 0.00 H new ATOM 0 HA3 GLY A 29 2.517 9.611 3.135 1.00 0.00 H new ATOM 476 N CYS A 30 0.785 6.910 2.443 1.00 0.00 N ATOM 477 CA CYS A 30 0.569 5.527 2.849 1.00 0.00 C ATOM 478 C CYS A 30 1.632 4.614 2.243 1.00 0.00 C ATOM 479 O CYS A 30 1.921 4.699 1.050 1.00 0.00 O ATOM 480 CB CYS A 30 -0.818 5.051 2.415 1.00 0.00 C ATOM 481 SG CYS A 30 -1.419 3.610 3.326 1.00 0.00 S ATOM 0 H CYS A 30 0.057 7.295 1.841 1.00 0.00 H new ATOM 0 HA CYS A 30 0.640 5.482 3.936 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -1.527 5.869 2.540 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -0.792 4.811 1.352 1.00 0.00 H new ATOM 0 HG CYS A 30 -2.406 3.067 2.677 1.00 0.00 H new ATOM 486 N PRO A 31 2.231 3.725 3.054 1.00 0.00 N ATOM 487 CA PRO A 31 3.258 2.804 2.580 1.00 0.00 C ATOM 488 C PRO A 31 2.665 1.572 1.908 1.00 0.00 C ATOM 489 O PRO A 31 1.585 1.121 2.280 1.00 0.00 O ATOM 490 CB PRO A 31 3.985 2.413 3.865 1.00 0.00 C ATOM 491 CG PRO A 31 2.937 2.483 4.923 1.00 0.00 C ATOM 492 CD PRO A 31 1.955 3.547 4.493 1.00 0.00 C ATOM 0 HA PRO A 31 3.901 3.255 1.824 1.00 0.00 H new ATOM 0 HB2 PRO A 31 4.409 1.412 3.792 1.00 0.00 H new ATOM 0 HB3 PRO A 31 4.809 3.094 4.077 1.00 0.00 H new ATOM 0 HG2 PRO A 31 2.439 1.520 5.038 1.00 0.00 H new ATOM 0 HG3 PRO A 31 3.378 2.731 5.888 1.00 0.00 H new ATOM 0 HD2 PRO A 31 0.925 3.234 4.666 1.00 0.00 H new ATOM 0 HD3 PRO A 31 2.104 4.475 5.046 1.00 0.00 H new ATOM 500 N PHE A 32 3.396 1.048 0.918 1.00 0.00 N ATOM 501 CA PHE A 32 3.004 -0.144 0.149 1.00 0.00 C ATOM 502 C PHE A 32 2.597 0.233 -1.266 1.00 0.00 C ATOM 503 O PHE A 32 2.181 1.361 -1.526 1.00 0.00 O ATOM 504 CB PHE A 32 1.877 -0.936 0.826 1.00 0.00 C ATOM 505 CG PHE A 32 2.273 -1.493 2.163 1.00 0.00 C ATOM 506 CD1 PHE A 32 1.443 -1.366 3.265 1.00 0.00 C ATOM 507 CD2 PHE A 32 3.488 -2.136 2.315 1.00 0.00 C ATOM 508 CE1 PHE A 32 1.820 -1.871 4.494 1.00 0.00 C ATOM 509 CE2 PHE A 32 3.871 -2.643 3.540 1.00 0.00 C ATOM 510 CZ PHE A 32 3.037 -2.511 4.633 1.00 0.00 C ATOM 0 H PHE A 32 4.289 1.443 0.623 1.00 0.00 H new ATOM 0 HA PHE A 32 3.881 -0.790 0.110 1.00 0.00 H new ATOM 0 HB2 PHE A 32 1.009 -0.288 0.951 1.00 0.00 H new ATOM 0 HB3 PHE A 32 1.573 -1.754 0.173 1.00 0.00 H new ATOM 0 HD1 PHE A 32 0.491 -0.867 3.162 1.00 0.00 H new ATOM 0 HD2 PHE A 32 4.145 -2.243 1.465 1.00 0.00 H new ATOM 0 HE1 PHE A 32 1.164 -1.766 5.346 1.00 0.00 H new ATOM 0 HE2 PHE A 32 4.823 -3.143 3.644 1.00 0.00 H new ATOM 0 HZ PHE A 32 3.335 -2.906 5.593 1.00 0.00 H new ATOM 520 N LYS A 33 2.727 -0.718 -2.182 1.00 0.00 N ATOM 521 CA LYS A 33 2.370 -0.480 -3.576 1.00 0.00 C ATOM 522 C LYS A 33 0.891 -0.763 -3.802 1.00 0.00 C ATOM 523 O LYS A 33 0.481 -1.915 -3.943 1.00 0.00 O ATOM 524 CB LYS A 33 3.221 -1.346 -4.508 1.00 0.00 C ATOM 525 CG LYS A 33 2.856 -1.204 -5.978 1.00 0.00 C ATOM 526 CD LYS A 33 3.062 0.221 -6.466 1.00 0.00 C ATOM 527 CE LYS A 33 3.216 0.274 -7.978 1.00 0.00 C ATOM 528 NZ LYS A 33 3.407 1.667 -8.468 1.00 0.00 N ATOM 0 H LYS A 33 3.075 -1.657 -1.987 1.00 0.00 H new ATOM 0 HA LYS A 33 2.565 0.568 -3.803 1.00 0.00 H new ATOM 0 HB2 LYS A 33 4.271 -1.083 -4.376 1.00 0.00 H new ATOM 0 HB3 LYS A 33 3.115 -2.391 -4.216 1.00 0.00 H new ATOM 0 HG2 LYS A 33 3.464 -1.885 -6.573 1.00 0.00 H new ATOM 0 HG3 LYS A 33 1.816 -1.494 -6.126 1.00 0.00 H new ATOM 0 HD2 LYS A 33 2.215 0.837 -6.163 1.00 0.00 H new ATOM 0 HD3 LYS A 33 3.948 0.644 -5.994 1.00 0.00 H new ATOM 0 HE2 LYS A 33 4.068 -0.336 -8.278 1.00 0.00 H new ATOM 0 HE3 LYS A 33 2.333 -0.158 -8.448 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 3.508 1.660 -9.503 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 2.583 2.244 -8.204 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 4.264 2.071 -8.039 1.00 0.00 H new ATOM 542 N HIS A 34 0.095 0.298 -3.832 1.00 0.00 N ATOM 543 CA HIS A 34 -1.340 0.168 -4.039 1.00 0.00 C ATOM 544 C HIS A 34 -1.691 0.364 -5.509 1.00 0.00 C ATOM 545 O HIS A 34 -2.148 1.434 -5.912 1.00 0.00 O ATOM 546 CB HIS A 34 -2.096 1.187 -3.179 1.00 0.00 C ATOM 547 CG HIS A 34 -1.510 1.381 -1.811 1.00 0.00 C ATOM 548 ND1 HIS A 34 -0.293 1.983 -1.571 1.00 0.00 N ATOM 549 CD2 HIS A 34 -2.003 1.038 -0.593 1.00 0.00 C ATOM 550 CE1 HIS A 34 -0.086 1.985 -0.248 1.00 0.00 C ATOM 551 NE2 HIS A 34 -1.094 1.424 0.391 1.00 0.00 N ATOM 0 H HIS A 34 0.420 1.258 -3.716 1.00 0.00 H new ATOM 0 HA HIS A 34 -1.639 -0.837 -3.741 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -2.110 2.146 -3.697 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -3.132 0.865 -3.077 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -2.948 0.545 -0.415 1.00 0.00 H new ATOM 0 HE1 HIS A 34 0.791 2.392 0.233 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -1.189 1.298 1.399 1.00 0.00 H new