USER MOD reduce.3.24.130724 H: found=0, std=0, add=272, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 273 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 Single : A 6 MET CE :methyl 164:sc= -0.0272 (180deg=-0.411) USER MOD Single : A 7 GLN : amide:sc= -0.233 X(o=-0.23,f=-0.1) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 HIS :FLIP no HE2:sc= -0.0144 F(o=-0.61,f=-0.014) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ -129:sc= -0.164 (180deg=-2.63!) USER MOD Single : A 20 SER OG : rot -41:sc= 0.685 USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 103:sc= 0.366 USER MOD Single : A 31 TYR OH : rot 180:sc=-0.00251 USER MOD Single : A 34 ASN : amide:sc= -0.198 K(o=-0.2,f=-4.3!) USER MOD Single : A 36 ASN : amide:sc=-0.00501 K(o=-0.005,f=-0.86) USER MOD Single : A 37 GLN : amide:sc= -0.0281 X(o=-0.028,f=0) USER MOD Single : A 38 LYS NZ :NH3+ -121:sc= -1.76! (180deg=-3.78!) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 94 N MET A 6 -7.342 5.888 -4.357 1.00 0.00 N ATOM 95 CA MET A 6 -7.128 5.048 -3.184 1.00 0.00 C ATOM 96 C MET A 6 -7.599 5.747 -1.913 1.00 0.00 C ATOM 97 O MET A 6 -7.599 6.975 -1.832 1.00 0.00 O ATOM 98 CB MET A 6 -5.648 4.682 -3.059 1.00 0.00 C ATOM 99 CG MET A 6 -5.057 4.090 -4.328 1.00 0.00 C ATOM 100 SD MET A 6 -3.343 3.572 -4.121 1.00 0.00 S ATOM 101 CE MET A 6 -3.548 2.137 -3.066 1.00 0.00 C ATOM 0 HA MET A 6 -7.714 4.138 -3.311 1.00 0.00 H new ATOM 0 HB2 MET A 6 -5.084 5.574 -2.787 1.00 0.00 H new ATOM 0 HB3 MET A 6 -5.527 3.968 -2.244 1.00 0.00 H new ATOM 0 HG2 MET A 6 -5.656 3.234 -4.638 1.00 0.00 H new ATOM 0 HG3 MET A 6 -5.115 4.827 -5.129 1.00 0.00 H new ATOM 0 HE1 MET A 6 -2.634 1.544 -3.077 1.00 0.00 H new ATOM 0 HE2 MET A 6 -3.757 2.462 -2.047 1.00 0.00 H new ATOM 0 HE3 MET A 6 -4.378 1.532 -3.432 1.00 0.00 H new ATOM 111 N GLN A 7 -7.993 4.953 -0.922 1.00 0.00 N ATOM 112 CA GLN A 7 -8.462 5.477 0.351 1.00 0.00 C ATOM 113 C GLN A 7 -8.971 4.350 1.244 1.00 0.00 C ATOM 114 O GLN A 7 -9.338 3.279 0.761 1.00 0.00 O ATOM 115 CB GLN A 7 -9.564 6.521 0.144 1.00 0.00 C ATOM 116 CG GLN A 7 -9.368 7.784 0.967 1.00 0.00 C ATOM 117 CD GLN A 7 -10.647 8.247 1.638 1.00 0.00 C ATOM 118 OE1 GLN A 7 -11.015 9.419 1.558 1.00 0.00 O ATOM 119 NE2 GLN A 7 -11.333 7.326 2.305 1.00 0.00 N ATOM 0 H GLN A 7 -7.995 3.935 -0.980 1.00 0.00 H new ATOM 0 HA GLN A 7 -7.617 5.960 0.842 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -9.606 6.788 -0.912 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -10.526 6.077 0.399 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -8.608 7.604 1.727 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -8.992 8.579 0.323 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -10.991 6.366 2.346 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -12.201 7.579 2.776 1.00 0.00 H new ATOM 128 N ALA A 8 -8.992 4.598 2.551 1.00 0.00 N ATOM 129 CA ALA A 8 -9.455 3.604 3.511 1.00 0.00 C ATOM 130 C ALA A 8 -10.894 3.187 3.224 1.00 0.00 C ATOM 131 O ALA A 8 -11.652 3.927 2.597 1.00 0.00 O ATOM 132 CB ALA A 8 -9.335 4.144 4.928 1.00 0.00 C ATOM 0 H ALA A 8 -8.693 5.480 2.968 1.00 0.00 H new ATOM 0 HA ALA A 8 -8.823 2.721 3.413 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -9.684 3.391 5.635 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -8.293 4.384 5.139 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -9.942 5.044 5.027 1.00 0.00 H new ATOM 138 N CYS A 9 -11.264 1.998 3.688 1.00 0.00 N ATOM 139 CA CYS A 9 -12.613 1.481 3.483 1.00 0.00 C ATOM 140 C CYS A 9 -13.349 1.333 4.812 1.00 0.00 C ATOM 141 O CYS A 9 -14.260 0.515 4.941 1.00 0.00 O ATOM 142 CB CYS A 9 -12.566 0.132 2.762 1.00 0.00 C ATOM 143 SG CYS A 9 -11.286 -1.005 3.387 1.00 0.00 S ATOM 0 H CYS A 9 -10.648 1.374 4.209 1.00 0.00 H new ATOM 0 HA CYS A 9 -13.155 2.196 2.864 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -13.540 -0.350 2.853 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -12.394 0.306 1.700 1.00 0.00 H new ATOM 148 N TRP A 10 -12.947 2.129 5.800 1.00 0.00 N ATOM 149 CA TRP A 10 -13.564 2.085 7.119 1.00 0.00 C ATOM 150 C TRP A 10 -15.072 2.296 7.028 1.00 0.00 C ATOM 151 O TRP A 10 -15.842 1.666 7.754 1.00 0.00 O ATOM 152 CB TRP A 10 -12.944 3.146 8.028 1.00 0.00 C ATOM 153 CG TRP A 10 -11.459 3.006 8.179 1.00 0.00 C ATOM 154 CD1 TRP A 10 -10.761 1.848 8.370 1.00 0.00 C ATOM 155 CD2 TRP A 10 -10.491 4.060 8.150 1.00 0.00 C ATOM 156 NE1 TRP A 10 -9.416 2.119 8.463 1.00 0.00 N ATOM 157 CE2 TRP A 10 -9.225 3.470 8.331 1.00 0.00 C ATOM 158 CE3 TRP A 10 -10.570 5.446 7.990 1.00 0.00 C ATOM 159 CZ2 TRP A 10 -8.051 4.218 8.354 1.00 0.00 C ATOM 160 CZ3 TRP A 10 -9.403 6.188 8.014 1.00 0.00 C ATOM 161 CH2 TRP A 10 -8.159 5.572 8.195 1.00 0.00 C ATOM 0 H TRP A 10 -12.195 2.813 5.710 1.00 0.00 H new ATOM 0 HA TRP A 10 -13.381 1.098 7.543 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -13.169 4.134 7.627 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -13.409 3.088 9.012 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -11.201 0.864 8.438 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -8.680 1.427 8.607 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -11.526 5.929 7.850 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -7.090 3.746 8.492 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -9.452 7.260 7.891 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -7.266 6.179 8.209 1.00 0.00 H new ATOM 172 N SER A 11 -15.489 3.189 6.135 1.00 0.00 N ATOM 173 CA SER A 11 -16.905 3.484 5.953 1.00 0.00 C ATOM 174 C SER A 11 -17.417 2.918 4.633 1.00 0.00 C ATOM 175 O SER A 11 -18.334 3.469 4.024 1.00 0.00 O ATOM 176 CB SER A 11 -17.140 4.996 5.997 1.00 0.00 C ATOM 177 OG SER A 11 -18.406 5.299 6.555 1.00 0.00 O ATOM 0 H SER A 11 -14.866 3.720 5.527 1.00 0.00 H new ATOM 0 HA SER A 11 -17.455 3.011 6.766 1.00 0.00 H new ATOM 0 HB2 SER A 11 -16.356 5.472 6.586 1.00 0.00 H new ATOM 0 HB3 SER A 11 -17.075 5.407 4.989 1.00 0.00 H new ATOM 0 HG SER A 11 -18.531 6.271 6.573 1.00 0.00 H new ATOM 183 N HIS A 12 -16.820 1.814 4.195 1.00 0.00 N ATOM 184 CA HIS A 12 -17.221 1.175 2.947 1.00 0.00 C ATOM 185 C HIS A 12 -17.049 -0.341 3.024 1.00 0.00 C ATOM 186 O HIS A 12 -16.955 -1.016 1.998 1.00 0.00 O ATOM 187 CB HIS A 12 -16.402 1.734 1.781 1.00 0.00 C ATOM 188 CG HIS A 12 -17.124 2.779 0.989 1.00 0.00 C ATOM 189 ND1 HIS A 12 -17.520 4.030 1.325 1.00 0.00 N flip ATOM 190 CD2 HIS A 12 -17.523 2.591 -0.318 1.00 0.00 C flip ATOM 191 CE1 HIS A 12 -18.144 4.567 0.226 1.00 0.00 C flip ATOM 192 NE2 HIS A 12 -18.132 3.680 -0.751 1.00 0.00 N flip ATOM 0 H HIS A 12 -16.058 1.344 4.685 1.00 0.00 H new ATOM 0 HA HIS A 12 -18.276 1.391 2.782 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -15.476 2.159 2.169 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -16.124 0.915 1.118 1.00 0.00 H new ATOM 0 HD1 HIS A 12 -17.381 4.488 2.226 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -17.362 1.693 -0.897 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -18.575 5.556 0.170 1.00 0.00 H new ATOM 201 N SER A 13 -17.009 -0.873 4.243 1.00 0.00 N ATOM 202 CA SER A 13 -16.850 -2.309 4.448 1.00 0.00 C ATOM 203 C SER A 13 -15.629 -2.837 3.700 1.00 0.00 C ATOM 204 O SER A 13 -14.937 -2.085 3.013 1.00 0.00 O ATOM 205 CB SER A 13 -18.105 -3.053 3.988 1.00 0.00 C ATOM 206 OG SER A 13 -18.400 -4.137 4.851 1.00 0.00 O ATOM 0 H SER A 13 -17.085 -0.331 5.104 1.00 0.00 H new ATOM 0 HA SER A 13 -16.702 -2.483 5.514 1.00 0.00 H new ATOM 0 HB2 SER A 13 -18.950 -2.365 3.961 1.00 0.00 H new ATOM 0 HB3 SER A 13 -17.961 -3.421 2.972 1.00 0.00 H new ATOM 0 HG SER A 13 -19.207 -4.595 4.537 1.00 0.00 H new ATOM 212 N GLY A 14 -15.371 -4.133 3.834 1.00 0.00 N ATOM 213 CA GLY A 14 -14.234 -4.735 3.163 1.00 0.00 C ATOM 214 C GLY A 14 -13.597 -5.845 3.977 1.00 0.00 C ATOM 215 O GLY A 14 -13.947 -6.051 5.139 1.00 0.00 O ATOM 0 H GLY A 14 -15.928 -4.777 4.395 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -14.554 -5.133 2.200 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -13.489 -3.966 2.958 1.00 0.00 H new ATOM 219 N VAL A 15 -12.659 -6.559 3.365 1.00 0.00 N ATOM 220 CA VAL A 15 -11.969 -7.653 4.037 1.00 0.00 C ATOM 221 C VAL A 15 -10.466 -7.399 4.097 1.00 0.00 C ATOM 222 O VAL A 15 -9.713 -7.862 3.240 1.00 0.00 O ATOM 223 CB VAL A 15 -12.222 -8.997 3.328 1.00 0.00 C ATOM 224 CG1 VAL A 15 -11.666 -10.149 4.151 1.00 0.00 C ATOM 225 CG2 VAL A 15 -13.708 -9.190 3.064 1.00 0.00 C ATOM 0 H VAL A 15 -12.359 -6.399 2.403 1.00 0.00 H new ATOM 0 HA VAL A 15 -12.368 -7.704 5.050 1.00 0.00 H new ATOM 0 HB VAL A 15 -11.704 -8.983 2.369 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -11.854 -11.090 3.634 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -10.592 -10.016 4.284 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -12.152 -10.167 5.126 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -13.867 -10.145 2.563 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -14.250 -9.182 4.010 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -14.073 -8.382 2.430 1.00 0.00 H new ATOM 235 N CYS A 16 -10.037 -6.659 5.113 1.00 0.00 N ATOM 236 CA CYS A 16 -8.624 -6.341 5.285 1.00 0.00 C ATOM 237 C CYS A 16 -7.799 -7.609 5.483 1.00 0.00 C ATOM 238 O CYS A 16 -7.671 -8.110 6.600 1.00 0.00 O ATOM 239 CB CYS A 16 -8.435 -5.401 6.476 1.00 0.00 C ATOM 240 SG CYS A 16 -6.706 -4.903 6.766 1.00 0.00 S ATOM 0 H CYS A 16 -10.647 -6.268 5.830 1.00 0.00 H new ATOM 0 HA CYS A 16 -8.276 -5.844 4.380 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -9.038 -4.507 6.318 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.817 -5.888 7.373 1.00 0.00 H new ATOM 245 N ARG A 17 -7.238 -8.121 4.391 1.00 0.00 N ATOM 246 CA ARG A 17 -6.422 -9.330 4.444 1.00 0.00 C ATOM 247 C ARG A 17 -4.983 -9.026 4.034 1.00 0.00 C ATOM 248 O ARG A 17 -4.570 -7.866 4.008 1.00 0.00 O ATOM 249 CB ARG A 17 -7.016 -10.411 3.536 1.00 0.00 C ATOM 250 CG ARG A 17 -7.280 -11.726 4.253 1.00 0.00 C ATOM 251 CD ARG A 17 -8.445 -11.611 5.222 1.00 0.00 C ATOM 252 NE ARG A 17 -8.049 -11.924 6.594 1.00 0.00 N ATOM 253 CZ ARG A 17 -8.851 -11.786 7.647 1.00 0.00 C ATOM 254 NH1 ARG A 17 -10.092 -11.340 7.491 1.00 0.00 N ATOM 255 NH2 ARG A 17 -8.411 -12.092 8.860 1.00 0.00 N ATOM 0 H ARG A 17 -7.334 -7.718 3.459 1.00 0.00 H new ATOM 0 HA ARG A 17 -6.417 -9.698 5.470 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -7.950 -10.044 3.110 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -6.335 -10.590 2.704 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -7.491 -12.505 3.520 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -6.385 -12.032 4.794 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -8.850 -10.600 5.183 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -9.243 -12.286 4.912 1.00 0.00 H new ATOM 0 HE ARG A 17 -7.102 -12.268 6.754 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -10.435 -11.101 6.561 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -10.702 -11.236 8.302 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -7.458 -12.433 8.986 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -9.026 -11.986 9.667 1.00 0.00 H new ATOM 269 N ASP A 18 -4.221 -10.069 3.714 1.00 0.00 N ATOM 270 CA ASP A 18 -2.832 -9.898 3.307 1.00 0.00 C ATOM 271 C ASP A 18 -2.729 -9.684 1.801 1.00 0.00 C ATOM 272 O ASP A 18 -3.404 -10.356 1.023 1.00 0.00 O ATOM 273 CB ASP A 18 -2.004 -11.116 3.720 1.00 0.00 C ATOM 274 CG ASP A 18 -0.519 -10.813 3.777 1.00 0.00 C ATOM 275 OD1 ASP A 18 -0.003 -10.192 2.825 1.00 0.00 O ATOM 276 OD2 ASP A 18 0.126 -11.197 4.775 1.00 0.00 O ATOM 0 H ASP A 18 -4.542 -11.037 3.729 1.00 0.00 H new ATOM 0 HA ASP A 18 -2.438 -9.014 3.808 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -2.339 -11.465 4.697 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -2.180 -11.928 3.014 1.00 0.00 H new ATOM 281 N LYS A 19 -1.878 -8.746 1.396 1.00 0.00 N ATOM 282 CA LYS A 19 -1.687 -8.449 -0.020 1.00 0.00 C ATOM 283 C LYS A 19 -1.412 -9.723 -0.811 1.00 0.00 C ATOM 284 O LYS A 19 -1.767 -9.828 -1.985 1.00 0.00 O ATOM 285 CB LYS A 19 -0.535 -7.462 -0.203 1.00 0.00 C ATOM 286 CG LYS A 19 -0.946 -6.016 0.006 1.00 0.00 C ATOM 287 CD LYS A 19 -0.581 -5.148 -1.189 1.00 0.00 C ATOM 288 CE LYS A 19 -1.504 -5.412 -2.369 1.00 0.00 C ATOM 289 NZ LYS A 19 -2.649 -4.461 -2.404 1.00 0.00 N ATOM 0 H LYS A 19 -1.311 -8.180 2.027 1.00 0.00 H new ATOM 0 HA LYS A 19 -2.605 -8.000 -0.399 1.00 0.00 H new ATOM 0 HB2 LYS A 19 0.262 -7.711 0.497 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -0.125 -7.575 -1.207 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -2.021 -5.965 0.178 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -0.461 -5.626 0.901 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -0.639 -4.096 -0.908 1.00 0.00 H new ATOM 0 HD3 LYS A 19 0.451 -5.344 -1.481 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -0.938 -5.332 -3.297 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -1.882 -6.433 -2.313 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -3.539 -4.992 -2.494 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -2.665 -3.905 -1.525 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -2.544 -3.821 -3.217 1.00 0.00 H new ATOM 303 N SER A 20 -0.781 -10.689 -0.154 1.00 0.00 N ATOM 304 CA SER A 20 -0.461 -11.963 -0.786 1.00 0.00 C ATOM 305 C SER A 20 -1.483 -13.031 -0.404 1.00 0.00 C ATOM 306 O SER A 20 -1.185 -14.226 -0.429 1.00 0.00 O ATOM 307 CB SER A 20 0.943 -12.417 -0.385 1.00 0.00 C ATOM 308 OG SER A 20 1.344 -13.555 -1.129 1.00 0.00 O ATOM 0 H SER A 20 -0.480 -10.614 0.818 1.00 0.00 H new ATOM 0 HA SER A 20 -0.494 -11.823 -1.866 1.00 0.00 H new ATOM 0 HB2 SER A 20 1.651 -11.605 -0.547 1.00 0.00 H new ATOM 0 HB3 SER A 20 0.963 -12.649 0.680 1.00 0.00 H new ATOM 0 HG SER A 20 0.590 -14.176 -1.209 1.00 0.00 H new ATOM 314 N GLU A 21 -2.689 -12.592 -0.053 1.00 0.00 N ATOM 315 CA GLU A 21 -3.754 -13.506 0.331 1.00 0.00 C ATOM 316 C GLU A 21 -4.084 -14.454 -0.814 1.00 0.00 C ATOM 317 O GLU A 21 -4.494 -14.028 -1.894 1.00 0.00 O ATOM 318 CB GLU A 21 -5.000 -12.721 0.750 1.00 0.00 C ATOM 319 CG GLU A 21 -6.147 -13.597 1.232 1.00 0.00 C ATOM 320 CD GLU A 21 -5.702 -14.654 2.225 1.00 0.00 C ATOM 321 OE1 GLU A 21 -4.948 -14.312 3.160 1.00 0.00 O ATOM 322 OE2 GLU A 21 -6.109 -15.825 2.068 1.00 0.00 O ATOM 0 H GLU A 21 -2.951 -11.606 -0.028 1.00 0.00 H new ATOM 0 HA GLU A 21 -3.413 -14.099 1.180 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -4.729 -12.025 1.544 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -5.342 -12.123 -0.095 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -6.909 -12.969 1.694 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -6.612 -14.083 0.374 1.00 0.00 H new ATOM 329 N ARG A 22 -3.889 -15.741 -0.567 1.00 0.00 N ATOM 330 CA ARG A 22 -4.150 -16.768 -1.572 1.00 0.00 C ATOM 331 C ARG A 22 -5.585 -17.281 -1.490 1.00 0.00 C ATOM 332 O ARG A 22 -5.929 -18.296 -2.097 1.00 0.00 O ATOM 333 CB ARG A 22 -3.171 -17.932 -1.404 1.00 0.00 C ATOM 334 CG ARG A 22 -1.772 -17.498 -0.989 1.00 0.00 C ATOM 335 CD ARG A 22 -1.632 -17.436 0.525 1.00 0.00 C ATOM 336 NE ARG A 22 -0.359 -17.992 0.980 1.00 0.00 N ATOM 337 CZ ARG A 22 0.001 -18.067 2.258 1.00 0.00 C ATOM 338 NH1 ARG A 22 -0.809 -17.623 3.212 1.00 0.00 N ATOM 339 NH2 ARG A 22 1.176 -18.588 2.586 1.00 0.00 N ATOM 0 H ARG A 22 -3.549 -16.103 0.324 1.00 0.00 H new ATOM 0 HA ARG A 22 -4.010 -16.315 -2.553 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -3.565 -18.622 -0.657 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -3.108 -18.481 -2.343 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -1.039 -18.195 -1.395 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -1.552 -16.519 -1.416 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -1.714 -16.400 0.855 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -2.453 -17.984 0.988 1.00 0.00 H new ATOM 0 HE ARG A 22 0.291 -18.343 0.276 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -1.714 -17.221 2.967 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -0.526 -17.684 4.190 1.00 0.00 H new ATOM 0 HH21 ARG A 22 1.803 -18.931 1.858 1.00 0.00 H new ATOM 0 HH22 ARG A 22 1.453 -18.646 3.566 1.00 0.00 H new ATOM 353 N ASN A 23 -6.419 -16.574 -0.737 1.00 0.00 N ATOM 354 CA ASN A 23 -7.815 -16.949 -0.572 1.00 0.00 C ATOM 355 C ASN A 23 -8.669 -15.707 -0.337 1.00 0.00 C ATOM 356 O ASN A 23 -9.578 -15.712 0.494 1.00 0.00 O ATOM 357 CB ASN A 23 -7.956 -17.914 0.605 1.00 0.00 C ATOM 358 CG ASN A 23 -8.904 -19.058 0.306 1.00 0.00 C ATOM 359 OD1 ASN A 23 -10.123 -18.894 0.335 1.00 0.00 O ATOM 360 ND2 ASN A 23 -8.343 -20.227 0.017 1.00 0.00 N ATOM 0 H ASN A 23 -6.149 -15.732 -0.228 1.00 0.00 H new ATOM 0 HA ASN A 23 -8.160 -17.443 -1.481 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -6.976 -18.316 0.861 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -8.314 -17.368 1.478 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -8.928 -21.036 -0.193 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -7.327 -20.316 0.005 1.00 0.00 H new ATOM 367 N CYS A 24 -8.357 -14.641 -1.065 1.00 0.00 N ATOM 368 CA CYS A 24 -9.077 -13.381 -0.932 1.00 0.00 C ATOM 369 C CYS A 24 -10.130 -13.218 -2.023 1.00 0.00 C ATOM 370 O CYS A 24 -10.281 -14.075 -2.894 1.00 0.00 O ATOM 371 CB CYS A 24 -8.091 -12.216 -0.991 1.00 0.00 C ATOM 372 SG CYS A 24 -8.426 -10.893 0.212 1.00 0.00 S ATOM 0 H CYS A 24 -7.607 -14.625 -1.756 1.00 0.00 H new ATOM 0 HA CYS A 24 -9.588 -13.387 0.031 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -7.084 -12.598 -0.823 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -8.107 -11.791 -1.995 1.00 0.00 H new ATOM 377 N LYS A 25 -10.850 -12.100 -1.969 1.00 0.00 N ATOM 378 CA LYS A 25 -11.888 -11.801 -2.948 1.00 0.00 C ATOM 379 C LYS A 25 -11.507 -10.566 -3.764 1.00 0.00 C ATOM 380 O LYS A 25 -10.608 -9.817 -3.383 1.00 0.00 O ATOM 381 CB LYS A 25 -13.230 -11.576 -2.248 1.00 0.00 C ATOM 382 CG LYS A 25 -13.908 -12.861 -1.802 1.00 0.00 C ATOM 383 CD LYS A 25 -14.183 -13.784 -2.978 1.00 0.00 C ATOM 384 CE LYS A 25 -15.049 -14.965 -2.569 1.00 0.00 C ATOM 385 NZ LYS A 25 -14.613 -16.228 -3.225 1.00 0.00 N ATOM 0 H LYS A 25 -10.731 -11.384 -1.253 1.00 0.00 H new ATOM 0 HA LYS A 25 -11.984 -12.652 -3.623 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -13.074 -10.937 -1.379 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -13.897 -11.039 -2.923 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -13.277 -13.373 -1.076 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -14.845 -12.623 -1.298 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -14.679 -13.226 -3.772 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -13.239 -14.147 -3.385 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -15.010 -15.086 -1.486 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -16.088 -14.761 -2.829 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -15.229 -17.008 -2.920 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -14.675 -16.122 -4.258 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -13.630 -16.437 -2.957 1.00 0.00 H new ATOM 399 N PRO A 26 -12.184 -10.338 -4.902 1.00 0.00 N ATOM 400 CA PRO A 26 -11.902 -9.189 -5.770 1.00 0.00 C ATOM 401 C PRO A 26 -11.870 -7.868 -5.005 1.00 0.00 C ATOM 402 O PRO A 26 -12.892 -7.199 -4.860 1.00 0.00 O ATOM 403 CB PRO A 26 -13.063 -9.205 -6.764 1.00 0.00 C ATOM 404 CG PRO A 26 -13.491 -10.630 -6.820 1.00 0.00 C ATOM 405 CD PRO A 26 -13.269 -11.182 -5.439 1.00 0.00 C ATOM 0 HA PRO A 26 -10.920 -9.265 -6.237 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -13.877 -8.560 -6.433 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -12.750 -8.846 -7.745 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -14.539 -10.712 -7.110 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -12.912 -11.183 -7.559 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -14.170 -11.113 -4.830 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -12.983 -12.233 -5.468 1.00 0.00 H new ATOM 413 N MET A 27 -10.686 -7.497 -4.525 1.00 0.00 N ATOM 414 CA MET A 27 -10.518 -6.254 -3.781 1.00 0.00 C ATOM 415 C MET A 27 -10.905 -5.053 -4.632 1.00 0.00 C ATOM 416 O MET A 27 -11.090 -5.168 -5.844 1.00 0.00 O ATOM 417 CB MET A 27 -9.069 -6.105 -3.307 1.00 0.00 C ATOM 418 CG MET A 27 -8.073 -5.881 -4.435 1.00 0.00 C ATOM 419 SD MET A 27 -7.892 -4.139 -4.868 1.00 0.00 S ATOM 420 CE MET A 27 -6.178 -4.094 -5.386 1.00 0.00 C ATOM 0 H MET A 27 -9.830 -8.040 -4.638 1.00 0.00 H new ATOM 0 HA MET A 27 -11.176 -6.293 -2.913 1.00 0.00 H new ATOM 0 HB2 MET A 27 -9.009 -5.269 -2.610 1.00 0.00 H new ATOM 0 HB3 MET A 27 -8.783 -7.001 -2.755 1.00 0.00 H new ATOM 0 HG2 MET A 27 -7.102 -6.281 -4.142 1.00 0.00 H new ATOM 0 HG3 MET A 27 -8.395 -6.438 -5.315 1.00 0.00 H new ATOM 0 HE1 MET A 27 -5.915 -3.079 -5.685 1.00 0.00 H new ATOM 0 HE2 MET A 27 -5.540 -4.406 -4.559 1.00 0.00 H new ATOM 0 HE3 MET A 27 -6.035 -4.769 -6.229 1.00 0.00 H new ATOM 430 N ALA A 28 -11.017 -3.900 -3.988 1.00 0.00 N ATOM 431 CA ALA A 28 -11.374 -2.671 -4.679 1.00 0.00 C ATOM 432 C ALA A 28 -10.302 -1.604 -4.482 1.00 0.00 C ATOM 433 O ALA A 28 -9.348 -1.801 -3.730 1.00 0.00 O ATOM 434 CB ALA A 28 -12.724 -2.163 -4.195 1.00 0.00 C ATOM 0 H ALA A 28 -10.865 -3.791 -2.985 1.00 0.00 H new ATOM 0 HA ALA A 28 -11.444 -2.889 -5.745 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -12.977 -1.243 -4.722 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -13.488 -2.915 -4.392 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -12.676 -1.966 -3.124 1.00 0.00 H new ATOM 440 N TRP A 29 -10.463 -0.475 -5.165 1.00 0.00 N ATOM 441 CA TRP A 29 -9.510 0.623 -5.071 1.00 0.00 C ATOM 442 C TRP A 29 -9.198 0.969 -3.616 1.00 0.00 C ATOM 443 O TRP A 29 -8.122 1.481 -3.309 1.00 0.00 O ATOM 444 CB TRP A 29 -10.051 1.857 -5.798 1.00 0.00 C ATOM 445 CG TRP A 29 -11.335 2.368 -5.222 1.00 0.00 C ATOM 446 CD1 TRP A 29 -12.586 2.224 -5.751 1.00 0.00 C ATOM 447 CD2 TRP A 29 -11.496 3.108 -4.007 1.00 0.00 C ATOM 448 NE1 TRP A 29 -13.514 2.828 -4.938 1.00 0.00 N ATOM 449 CE2 TRP A 29 -12.870 3.377 -3.861 1.00 0.00 C ATOM 450 CE3 TRP A 29 -10.611 3.567 -3.027 1.00 0.00 C ATOM 451 CZ2 TRP A 29 -13.378 4.084 -2.774 1.00 0.00 C ATOM 452 CZ3 TRP A 29 -11.117 4.270 -1.949 1.00 0.00 C ATOM 453 CH2 TRP A 29 -12.489 4.522 -1.830 1.00 0.00 C ATOM 0 H TRP A 29 -11.248 -0.297 -5.792 1.00 0.00 H new ATOM 0 HA TRP A 29 -8.584 0.301 -5.547 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -9.303 2.649 -5.760 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -10.204 1.613 -6.849 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -12.812 1.710 -6.674 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -14.519 2.862 -5.109 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -9.551 3.376 -3.110 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 -14.436 4.280 -2.679 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -10.443 4.631 -1.186 1.00 0.00 H new ATOM 0 HH2 TRP A 29 -12.853 5.073 -0.976 1.00 0.00 H new ATOM 464 N THR A 30 -10.144 0.688 -2.725 1.00 0.00 N ATOM 465 CA THR A 30 -9.963 0.973 -1.305 1.00 0.00 C ATOM 466 C THR A 30 -8.869 0.091 -0.709 1.00 0.00 C ATOM 467 O THR A 30 -8.552 -0.969 -1.247 1.00 0.00 O ATOM 468 CB THR A 30 -11.272 0.756 -0.541 1.00 0.00 C ATOM 469 OG1 THR A 30 -11.530 -0.626 -0.368 1.00 0.00 O ATOM 470 CG2 THR A 30 -12.479 1.364 -1.224 1.00 0.00 C ATOM 0 H THR A 30 -11.042 0.264 -2.960 1.00 0.00 H new ATOM 0 HA THR A 30 -9.664 2.017 -1.210 1.00 0.00 H new ATOM 0 HB THR A 30 -11.128 1.256 0.417 1.00 0.00 H new ATOM 0 HG1 THR A 30 -11.318 -0.886 0.553 1.00 0.00 H new ATOM 0 HG21 THR A 30 -13.370 1.171 -0.627 1.00 0.00 H new ATOM 0 HG22 THR A 30 -12.336 2.440 -1.326 1.00 0.00 H new ATOM 0 HG23 THR A 30 -12.601 0.919 -2.212 1.00 0.00 H new ATOM 478 N TYR A 31 -8.296 0.536 0.405 1.00 0.00 N ATOM 479 CA TYR A 31 -7.240 -0.213 1.073 1.00 0.00 C ATOM 480 C TYR A 31 -7.444 -0.214 2.585 1.00 0.00 C ATOM 481 O TYR A 31 -8.379 0.403 3.095 1.00 0.00 O ATOM 482 CB TYR A 31 -5.871 0.377 0.732 1.00 0.00 C ATOM 483 CG TYR A 31 -5.737 1.842 1.080 1.00 0.00 C ATOM 484 CD1 TYR A 31 -5.614 2.253 2.402 1.00 0.00 C ATOM 485 CD2 TYR A 31 -5.732 2.814 0.089 1.00 0.00 C ATOM 486 CE1 TYR A 31 -5.490 3.591 2.724 1.00 0.00 C ATOM 487 CE2 TYR A 31 -5.608 4.154 0.403 1.00 0.00 C ATOM 488 CZ TYR A 31 -5.488 4.537 1.722 1.00 0.00 C ATOM 489 OH TYR A 31 -5.365 5.870 2.039 1.00 0.00 O ATOM 0 H TYR A 31 -8.546 1.412 0.863 1.00 0.00 H new ATOM 0 HA TYR A 31 -7.282 -1.243 0.719 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -5.101 -0.185 1.261 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -5.685 0.247 -0.334 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -5.615 1.515 3.190 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -5.827 2.518 -0.945 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -5.395 3.894 3.756 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -5.605 4.897 -0.381 1.00 0.00 H new ATOM 0 HH TYR A 31 -5.381 6.404 1.218 1.00 0.00 H new ATOM 499 N CYS A 32 -6.564 -0.914 3.295 1.00 0.00 N ATOM 500 CA CYS A 32 -6.649 -0.997 4.748 1.00 0.00 C ATOM 501 C CYS A 32 -5.856 0.128 5.407 1.00 0.00 C ATOM 502 O CYS A 32 -6.430 1.021 6.030 1.00 0.00 O ATOM 503 CB CYS A 32 -6.128 -2.354 5.230 1.00 0.00 C ATOM 504 SG CYS A 32 -6.794 -2.877 6.843 1.00 0.00 S ATOM 0 H CYS A 32 -5.785 -1.431 2.888 1.00 0.00 H new ATOM 0 HA CYS A 32 -7.696 -0.892 5.033 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -6.374 -3.111 4.485 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -5.041 -2.311 5.295 1.00 0.00 H new ATOM 509 N GLU A 33 -4.535 0.079 5.263 1.00 0.00 N ATOM 510 CA GLU A 33 -3.662 1.094 5.842 1.00 0.00 C ATOM 511 C GLU A 33 -2.203 0.801 5.513 1.00 0.00 C ATOM 512 O GLU A 33 -1.489 1.657 4.990 1.00 0.00 O ATOM 513 CB GLU A 33 -3.850 1.157 7.360 1.00 0.00 C ATOM 514 CG GLU A 33 -3.631 2.544 7.942 1.00 0.00 C ATOM 515 CD GLU A 33 -4.100 2.653 9.380 1.00 0.00 C ATOM 516 OE1 GLU A 33 -3.656 1.836 10.213 1.00 0.00 O ATOM 517 OE2 GLU A 33 -4.911 3.558 9.673 1.00 0.00 O ATOM 0 H GLU A 33 -4.045 -0.654 4.750 1.00 0.00 H new ATOM 0 HA GLU A 33 -3.931 2.058 5.411 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -4.858 0.823 7.607 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -3.158 0.460 7.833 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -2.571 2.793 7.889 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -4.161 3.277 7.334 1.00 0.00 H new ATOM 524 N ASN A 34 -1.766 -0.416 5.820 1.00 0.00 N ATOM 525 CA ASN A 34 -0.393 -0.826 5.555 1.00 0.00 C ATOM 526 C ASN A 34 -0.272 -1.443 4.166 1.00 0.00 C ATOM 527 O ASN A 34 -1.233 -2.001 3.639 1.00 0.00 O ATOM 528 CB ASN A 34 0.076 -1.826 6.614 1.00 0.00 C ATOM 529 CG ASN A 34 1.558 -2.133 6.504 1.00 0.00 C ATOM 530 OD1 ASN A 34 2.318 -1.371 5.906 1.00 0.00 O ATOM 531 ND2 ASN A 34 1.975 -3.254 7.080 1.00 0.00 N ATOM 0 H ASN A 34 -2.344 -1.136 6.253 1.00 0.00 H new ATOM 0 HA ASN A 34 0.241 0.060 5.597 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -0.137 -1.427 7.606 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -0.492 -2.751 6.513 1.00 0.00 H new ATOM 0 HD21 ASN A 34 2.961 -3.513 7.037 1.00 0.00 H new ATOM 0 HD22 ASN A 34 1.310 -3.856 7.565 1.00 0.00 H new ATOM 538 N ARG A 35 0.916 -1.338 3.580 1.00 0.00 N ATOM 539 CA ARG A 35 1.167 -1.880 2.256 1.00 0.00 C ATOM 540 C ARG A 35 1.100 -3.404 2.245 1.00 0.00 C ATOM 541 O ARG A 35 1.075 -4.027 1.184 1.00 0.00 O ATOM 542 CB ARG A 35 2.533 -1.414 1.769 1.00 0.00 C ATOM 543 CG ARG A 35 2.613 0.085 1.532 1.00 0.00 C ATOM 544 CD ARG A 35 1.839 0.496 0.290 1.00 0.00 C ATOM 545 NE ARG A 35 0.468 0.888 0.605 1.00 0.00 N ATOM 546 CZ ARG A 35 -0.295 1.627 -0.197 1.00 0.00 C ATOM 547 NH1 ARG A 35 0.173 2.052 -1.365 1.00 0.00 N ATOM 548 NH2 ARG A 35 -1.530 1.942 0.168 1.00 0.00 N ATOM 0 H ARG A 35 1.721 -0.880 4.006 1.00 0.00 H new ATOM 0 HA ARG A 35 0.389 -1.514 1.587 1.00 0.00 H new ATOM 0 HB2 ARG A 35 3.288 -1.699 2.502 1.00 0.00 H new ATOM 0 HB3 ARG A 35 2.776 -1.934 0.842 1.00 0.00 H new ATOM 0 HG2 ARG A 35 2.217 0.613 2.400 1.00 0.00 H new ATOM 0 HG3 ARG A 35 3.656 0.382 1.426 1.00 0.00 H new ATOM 0 HD2 ARG A 35 2.350 1.326 -0.198 1.00 0.00 H new ATOM 0 HD3 ARG A 35 1.826 -0.332 -0.419 1.00 0.00 H new ATOM 0 HE ARG A 35 0.072 0.577 1.492 1.00 0.00 H new ATOM 0 HH11 ARG A 35 1.122 1.812 -1.652 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -0.417 2.618 -1.975 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -1.895 1.618 1.063 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -2.115 2.508 -0.447 1.00 0.00 H new ATOM 562 N ASN A 36 1.070 -3.993 3.429 1.00 0.00 N ATOM 563 CA ASN A 36 1.005 -5.444 3.565 1.00 0.00 C ATOM 564 C ASN A 36 -0.443 -5.927 3.612 1.00 0.00 C ATOM 565 O ASN A 36 -0.728 -7.087 3.312 1.00 0.00 O ATOM 566 CB ASN A 36 1.744 -5.891 4.828 1.00 0.00 C ATOM 567 CG ASN A 36 1.864 -7.399 4.924 1.00 0.00 C ATOM 568 OD1 ASN A 36 1.901 -8.096 3.910 1.00 0.00 O ATOM 569 ND2 ASN A 36 1.926 -7.910 6.148 1.00 0.00 N ATOM 0 H ASN A 36 1.090 -3.488 4.315 1.00 0.00 H new ATOM 0 HA ASN A 36 1.486 -5.886 2.692 1.00 0.00 H new ATOM 0 HB2 ASN A 36 2.740 -5.449 4.839 1.00 0.00 H new ATOM 0 HB3 ASN A 36 1.219 -5.514 5.706 1.00 0.00 H new ATOM 0 HD21 ASN A 36 2.008 -8.919 6.276 1.00 0.00 H new ATOM 0 HD22 ASN A 36 1.892 -7.294 6.960 1.00 0.00 H new ATOM 576 N GLN A 37 -1.356 -5.035 3.990 1.00 0.00 N ATOM 577 CA GLN A 37 -2.770 -5.380 4.075 1.00 0.00 C ATOM 578 C GLN A 37 -3.587 -4.594 3.053 1.00 0.00 C ATOM 579 O GLN A 37 -3.412 -3.385 2.903 1.00 0.00 O ATOM 580 CB GLN A 37 -3.299 -5.110 5.484 1.00 0.00 C ATOM 581 CG GLN A 37 -2.912 -6.178 6.495 1.00 0.00 C ATOM 582 CD GLN A 37 -1.886 -5.690 7.498 1.00 0.00 C ATOM 583 OE1 GLN A 37 -2.171 -4.825 8.325 1.00 0.00 O ATOM 584 NE2 GLN A 37 -0.680 -6.244 7.429 1.00 0.00 N ATOM 0 H GLN A 37 -1.141 -4.070 4.242 1.00 0.00 H new ATOM 0 HA GLN A 37 -2.871 -6.442 3.853 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -2.923 -4.145 5.825 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -4.386 -5.034 5.447 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -3.804 -6.510 7.026 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -2.514 -7.045 5.967 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -0.486 -6.958 6.727 1.00 0.00 H new ATOM 0 HE22 GLN A 37 0.052 -5.955 8.078 1.00 0.00 H new ATOM 593 N LYS A 38 -4.479 -5.289 2.354 1.00 0.00 N ATOM 594 CA LYS A 38 -5.323 -4.656 1.347 1.00 0.00 C ATOM 595 C LYS A 38 -6.803 -4.870 1.656 1.00 0.00 C ATOM 596 O LYS A 38 -7.176 -5.837 2.320 1.00 0.00 O ATOM 597 CB LYS A 38 -4.996 -5.208 -0.043 1.00 0.00 C ATOM 598 CG LYS A 38 -5.341 -6.681 -0.211 1.00 0.00 C ATOM 599 CD LYS A 38 -6.274 -6.910 -1.392 1.00 0.00 C ATOM 600 CE LYS A 38 -5.526 -7.463 -2.595 1.00 0.00 C ATOM 601 NZ LYS A 38 -6.389 -8.343 -3.433 1.00 0.00 N ATOM 0 H LYS A 38 -4.636 -6.291 2.467 1.00 0.00 H new ATOM 0 HA LYS A 38 -5.120 -3.585 1.364 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -5.538 -4.629 -0.791 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -3.933 -5.068 -0.240 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -4.426 -7.255 -0.354 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -5.810 -7.051 0.701 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -7.064 -7.603 -1.104 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -6.757 -5.971 -1.663 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -5.153 -6.637 -3.201 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -4.657 -8.026 -2.254 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -5.966 -9.291 -3.490 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -7.335 -8.411 -3.005 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -6.469 -7.942 -4.389 1.00 0.00 H new ATOM 615 N CYS A 39 -7.641 -3.962 1.163 1.00 0.00 N ATOM 616 CA CYS A 39 -9.082 -4.050 1.379 1.00 0.00 C ATOM 617 C CYS A 39 -9.735 -4.904 0.298 1.00 0.00 C ATOM 618 O CYS A 39 -9.986 -4.433 -0.811 1.00 0.00 O ATOM 619 CB CYS A 39 -9.704 -2.651 1.388 1.00 0.00 C ATOM 620 SG CYS A 39 -11.373 -2.584 2.114 1.00 0.00 S ATOM 0 H CYS A 39 -7.347 -3.156 0.611 1.00 0.00 H new ATOM 0 HA CYS A 39 -9.255 -4.521 2.347 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -9.051 -1.978 1.943 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -9.749 -2.279 0.365 1.00 0.00 H new ATOM 625 N CYS A 40 -10.000 -6.164 0.627 1.00 0.00 N ATOM 626 CA CYS A 40 -10.613 -7.090 -0.313 1.00 0.00 C ATOM 627 C CYS A 40 -12.121 -6.878 -0.396 1.00 0.00 C ATOM 628 O CYS A 40 -12.690 -6.077 0.346 1.00 0.00 O ATOM 629 CB CYS A 40 -10.306 -8.523 0.109 1.00 0.00 C ATOM 630 SG CYS A 40 -9.074 -9.356 -0.940 1.00 0.00 S ATOM 0 H CYS A 40 -9.798 -6.567 1.542 1.00 0.00 H new ATOM 0 HA CYS A 40 -10.196 -6.903 -1.302 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -9.948 -8.519 1.139 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -11.230 -9.101 0.095 1.00 0.00 H new ATOM 635 N GLU A 41 -12.763 -7.604 -1.308 1.00 0.00 N ATOM 636 CA GLU A 41 -14.206 -7.500 -1.492 1.00 0.00 C ATOM 637 C GLU A 41 -14.947 -7.823 -0.198 1.00 0.00 C ATOM 638 O GLU A 41 -15.013 -8.982 0.215 1.00 0.00 O ATOM 639 CB GLU A 41 -14.669 -8.442 -2.605 1.00 0.00 C ATOM 640 CG GLU A 41 -15.955 -7.998 -3.283 1.00 0.00 C ATOM 641 CD GLU A 41 -15.745 -6.830 -4.226 1.00 0.00 C ATOM 642 OE1 GLU A 41 -14.907 -5.959 -3.914 1.00 0.00 O ATOM 643 OE2 GLU A 41 -16.418 -6.788 -5.278 1.00 0.00 O ATOM 0 H GLU A 41 -12.306 -8.270 -1.930 1.00 0.00 H new ATOM 0 HA GLU A 41 -14.436 -6.473 -1.774 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -13.881 -8.520 -3.354 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -14.813 -9.439 -2.189 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -16.377 -8.836 -3.838 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -16.685 -7.719 -2.523 1.00 0.00 H new ATOM 650 N TYR A 42 -15.492 -6.788 0.440 1.00 0.00 N ATOM 651 CA TYR A 42 -16.222 -6.928 1.688 1.00 0.00 C ATOM 652 C TYR A 42 -17.026 -8.227 1.740 1.00 0.00 C ATOM 653 O TYR A 42 -17.127 -8.816 2.837 1.00 0.00 O ATOM 654 CB TYR A 42 -17.155 -5.733 1.882 1.00 0.00 C ATOM 655 CG TYR A 42 -18.161 -5.562 0.765 1.00 0.00 C ATOM 656 CD1 TYR A 42 -19.214 -6.454 0.611 1.00 0.00 C ATOM 657 CD2 TYR A 42 -18.057 -4.508 -0.132 1.00 0.00 C ATOM 658 CE1 TYR A 42 -20.135 -6.301 -0.408 1.00 0.00 C ATOM 659 CE2 TYR A 42 -18.974 -4.347 -1.153 1.00 0.00 C ATOM 660 CZ TYR A 42 -20.010 -5.246 -1.287 1.00 0.00 C ATOM 661 OH TYR A 42 -20.925 -5.090 -2.303 1.00 0.00 O ATOM 662 OXT TYR A 42 -17.548 -8.643 0.683 1.00 0.00 O ATOM 0 H TYR A 42 -15.436 -5.828 0.100 1.00 0.00 H new ATOM 0 HA TYR A 42 -15.490 -6.961 2.495 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -17.688 -5.849 2.825 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -16.557 -4.825 1.963 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -19.315 -7.281 1.299 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -17.246 -3.802 -0.030 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -20.948 -7.004 -0.515 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -18.879 -3.521 -1.842 1.00 0.00 H new ATOM 0 HH TYR A 42 -20.695 -4.298 -2.832 1.00 0.00 H new