USER MOD reduce.3.24.130724 H: found=0, std=0, add=453, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 462 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 46 ASN : amide:sc= -0.699! C(o=-0.61!,f=-8.6!) USER MOD Set 1.2: A 47 SER OG : rot -49:sc= 0.0863 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 80:sc= -1.59 USER MOD Single : A 19 GLN :FLIP amide:sc= -0.586 F(o=-1.5,f=-0.59) USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=-0.033) USER MOD Single : A 22 GLN : amide:sc= -0.0131 X(o=-0.013,f=-0.51) USER MOD Single : A 27 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0176) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 48 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 49 ASN : amide:sc= -2.56! C(o=-2.6!,f=-2.2!) USER MOD Single : A 50 LYS NZ :NH3+ 165:sc= 0.0698 (180deg=0.0342) USER MOD Single : A 51 THR OG1 : rot 180:sc= -0.128 USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 57 ASN : amide:sc= -0.254 K(o=-0.25,f=-2.4!) USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 92 N VAL A 8 2.279 -7.602 5.063 1.00 34.34 N ATOM 93 CA VAL A 8 1.603 -7.499 3.776 1.00 31.02 C ATOM 94 C VAL A 8 2.222 -6.403 2.916 1.00 54.52 C ATOM 95 O VAL A 8 2.680 -5.381 3.429 1.00 64.44 O ATOM 96 CB VAL A 8 0.100 -7.209 3.954 1.00 64.34 C ATOM 97 CG1 VAL A 8 -0.584 -7.088 2.600 1.00 43.04 C ATOM 98 CG2 VAL A 8 -0.555 -8.293 4.796 1.00 1.14 C ATOM 0 HA VAL A 8 1.724 -8.460 3.277 1.00 31.02 H new ATOM 0 HB VAL A 8 -0.010 -6.259 4.476 1.00 64.34 H new ATOM 0 HG11 VAL A 8 -1.645 -6.883 2.745 1.00 43.04 H new ATOM 0 HG12 VAL A 8 -0.131 -6.273 2.035 1.00 43.04 H new ATOM 0 HG13 VAL A 8 -0.467 -8.021 2.048 1.00 43.04 H new ATOM 0 HG21 VAL A 8 -1.616 -8.072 4.912 1.00 1.14 H new ATOM 0 HG22 VAL A 8 -0.437 -9.258 4.303 1.00 1.14 H new ATOM 0 HG23 VAL A 8 -0.082 -8.327 5.778 1.00 1.14 H new ATOM 108 N VAL A 9 2.235 -6.622 1.605 1.00 20.45 N ATOM 109 CA VAL A 9 2.796 -5.653 0.673 1.00 55.15 C ATOM 110 C VAL A 9 1.816 -5.341 -0.453 1.00 51.34 C ATOM 111 O VAL A 9 1.129 -6.229 -0.955 1.00 21.43 O ATOM 112 CB VAL A 9 4.117 -6.160 0.064 1.00 62.01 C ATOM 113 CG1 VAL A 9 5.306 -5.477 0.723 1.00 64.44 C ATOM 114 CG2 VAL A 9 4.218 -7.672 0.198 1.00 11.10 C ATOM 0 H VAL A 9 1.863 -7.463 1.165 1.00 20.45 H new ATOM 0 HA VAL A 9 2.992 -4.744 1.242 1.00 55.15 H new ATOM 0 HB VAL A 9 4.128 -5.910 -0.997 1.00 62.01 H new ATOM 0 HG11 VAL A 9 6.230 -5.848 0.280 1.00 64.44 H new ATOM 0 HG12 VAL A 9 5.237 -4.400 0.571 1.00 64.44 H new ATOM 0 HG13 VAL A 9 5.304 -5.693 1.791 1.00 64.44 H new ATOM 0 HG21 VAL A 9 5.157 -8.014 -0.237 1.00 11.10 H new ATOM 0 HG22 VAL A 9 4.185 -7.947 1.252 1.00 11.10 H new ATOM 0 HG23 VAL A 9 3.384 -8.140 -0.325 1.00 11.10 H new ATOM 124 N VAL A 10 1.759 -4.073 -0.845 1.00 72.13 N ATOM 125 CA VAL A 10 0.864 -3.642 -1.913 1.00 5.11 C ATOM 126 C VAL A 10 1.594 -2.760 -2.920 1.00 53.25 C ATOM 127 O VAL A 10 2.398 -1.905 -2.545 1.00 15.11 O ATOM 128 CB VAL A 10 -0.347 -2.872 -1.356 1.00 12.15 C ATOM 129 CG1 VAL A 10 -0.861 -3.534 -0.085 1.00 61.35 C ATOM 130 CG2 VAL A 10 0.018 -1.418 -1.099 1.00 5.11 C ATOM 0 H VAL A 10 2.322 -3.325 -0.439 1.00 72.13 H new ATOM 0 HA VAL A 10 0.512 -4.544 -2.413 1.00 5.11 H new ATOM 0 HB VAL A 10 -1.144 -2.896 -2.099 1.00 12.15 H new ATOM 0 HG11 VAL A 10 -1.717 -2.976 0.295 1.00 61.35 H new ATOM 0 HG12 VAL A 10 -1.163 -4.558 -0.305 1.00 61.35 H new ATOM 0 HG13 VAL A 10 -0.071 -3.542 0.666 1.00 61.35 H new ATOM 0 HG21 VAL A 10 -0.850 -0.889 -0.706 1.00 5.11 H new ATOM 0 HG22 VAL A 10 0.831 -1.370 -0.375 1.00 5.11 H new ATOM 0 HG23 VAL A 10 0.335 -0.952 -2.032 1.00 5.11 H new ATOM 140 N VAL A 11 1.310 -2.971 -4.201 1.00 22.03 N ATOM 141 CA VAL A 11 1.938 -2.193 -5.262 1.00 31.22 C ATOM 142 C VAL A 11 0.939 -1.241 -5.909 1.00 41.45 C ATOM 143 O VAL A 11 -0.160 -1.641 -6.289 1.00 21.50 O ATOM 144 CB VAL A 11 2.537 -3.107 -6.348 1.00 70.41 C ATOM 145 CG1 VAL A 11 1.473 -4.037 -6.910 1.00 20.10 C ATOM 146 CG2 VAL A 11 3.169 -2.275 -7.454 1.00 31.42 C ATOM 0 H VAL A 11 0.649 -3.675 -4.529 1.00 22.03 H new ATOM 0 HA VAL A 11 2.739 -1.616 -4.801 1.00 31.22 H new ATOM 0 HB VAL A 11 3.317 -3.719 -5.894 1.00 70.41 H new ATOM 0 HG11 VAL A 11 1.915 -4.675 -7.676 1.00 20.10 H new ATOM 0 HG12 VAL A 11 1.072 -4.657 -6.108 1.00 20.10 H new ATOM 0 HG13 VAL A 11 0.669 -3.447 -7.349 1.00 20.10 H new ATOM 0 HG21 VAL A 11 3.587 -2.936 -8.213 1.00 31.42 H new ATOM 0 HG22 VAL A 11 2.411 -1.636 -7.907 1.00 31.42 H new ATOM 0 HG23 VAL A 11 3.962 -1.656 -7.035 1.00 31.42 H new ATOM 156 N ALA A 12 1.330 0.024 -6.031 1.00 42.43 N ATOM 157 CA ALA A 12 0.470 1.034 -6.636 1.00 14.51 C ATOM 158 C ALA A 12 0.354 0.827 -8.142 1.00 1.02 C ATOM 159 O ALA A 12 1.312 0.419 -8.798 1.00 63.03 O ATOM 160 CB ALA A 12 1.001 2.428 -6.332 1.00 62.04 C ATOM 0 H ALA A 12 2.236 0.373 -5.719 1.00 42.43 H new ATOM 0 HA ALA A 12 -0.526 0.933 -6.205 1.00 14.51 H new ATOM 0 HB1 ALA A 12 0.350 3.173 -6.789 1.00 62.04 H new ATOM 0 HB2 ALA A 12 1.025 2.581 -5.253 1.00 62.04 H new ATOM 0 HB3 ALA A 12 2.008 2.530 -6.736 1.00 62.04 H new ATOM 166 N LYS A 13 -0.825 1.109 -8.684 1.00 75.44 N ATOM 167 CA LYS A 13 -1.068 0.956 -10.113 1.00 63.01 C ATOM 168 C LYS A 13 -0.956 2.296 -10.832 1.00 42.43 C ATOM 169 O LYS A 13 -0.536 2.359 -11.989 1.00 33.35 O ATOM 170 CB LYS A 13 -2.453 0.350 -10.353 1.00 61.54 C ATOM 171 CG LYS A 13 -3.008 -0.396 -9.153 1.00 13.43 C ATOM 172 CD LYS A 13 -4.404 -0.932 -9.425 1.00 1.31 C ATOM 173 CE LYS A 13 -4.452 -1.727 -10.721 1.00 41.23 C ATOM 174 NZ LYS A 13 -5.792 -2.333 -10.949 1.00 23.43 N ATOM 0 H LYS A 13 -1.629 1.445 -8.154 1.00 75.44 H new ATOM 0 HA LYS A 13 -0.309 0.285 -10.515 1.00 63.01 H new ATOM 0 HB2 LYS A 13 -3.146 1.146 -10.627 1.00 61.54 H new ATOM 0 HB3 LYS A 13 -2.399 -0.332 -11.201 1.00 61.54 H new ATOM 0 HG2 LYS A 13 -2.344 -1.222 -8.898 1.00 13.43 H new ATOM 0 HG3 LYS A 13 -3.035 0.270 -8.290 1.00 13.43 H new ATOM 0 HD2 LYS A 13 -4.720 -1.566 -8.596 1.00 1.31 H new ATOM 0 HD3 LYS A 13 -5.109 -0.103 -9.479 1.00 1.31 H new ATOM 0 HE2 LYS A 13 -4.201 -1.074 -11.557 1.00 41.23 H new ATOM 0 HE3 LYS A 13 -3.698 -2.513 -10.693 1.00 41.23 H new ATOM 0 HZ1 LYS A 13 -5.784 -2.866 -11.842 1.00 23.43 H new ATOM 0 HZ2 LYS A 13 -6.021 -2.975 -10.164 1.00 23.43 H new ATOM 0 HZ3 LYS A 13 -6.509 -1.581 -11.001 1.00 23.43 H new ATOM 188 N PHE A 14 -1.332 3.367 -10.140 1.00 2.54 N ATOM 189 CA PHE A 14 -1.272 4.707 -10.713 1.00 12.15 C ATOM 190 C PHE A 14 -0.516 5.660 -9.790 1.00 25.42 C ATOM 191 O PHE A 14 -0.015 5.257 -8.741 1.00 30.34 O ATOM 192 CB PHE A 14 -2.684 5.238 -10.969 1.00 3.21 C ATOM 193 CG PHE A 14 -3.554 4.283 -11.734 1.00 32.32 C ATOM 194 CD1 PHE A 14 -4.272 3.299 -11.074 1.00 32.14 C ATOM 195 CD2 PHE A 14 -3.654 4.369 -13.113 1.00 23.34 C ATOM 196 CE1 PHE A 14 -5.075 2.418 -11.775 1.00 22.00 C ATOM 197 CE2 PHE A 14 -4.455 3.491 -13.819 1.00 73.15 C ATOM 198 CZ PHE A 14 -5.165 2.514 -13.150 1.00 33.12 C ATOM 0 H PHE A 14 -1.681 3.333 -9.182 1.00 2.54 H new ATOM 0 HA PHE A 14 -0.737 4.647 -11.661 1.00 12.15 H new ATOM 0 HB2 PHE A 14 -3.158 5.463 -10.013 1.00 3.21 H new ATOM 0 HB3 PHE A 14 -2.616 6.176 -11.520 1.00 3.21 H new ATOM 0 HD1 PHE A 14 -4.204 3.219 -9.999 1.00 32.14 H new ATOM 0 HD2 PHE A 14 -3.100 5.130 -13.642 1.00 23.34 H new ATOM 0 HE1 PHE A 14 -5.631 1.656 -11.248 1.00 22.00 H new ATOM 0 HE2 PHE A 14 -4.525 3.569 -14.894 1.00 73.15 H new ATOM 0 HZ PHE A 14 -5.790 1.826 -13.701 1.00 33.12 H new ATOM 208 N ASP A 15 -0.440 6.923 -10.192 1.00 52.42 N ATOM 209 CA ASP A 15 0.254 7.935 -9.402 1.00 32.54 C ATOM 210 C ASP A 15 -0.735 8.744 -8.568 1.00 52.44 C ATOM 211 O ASP A 15 -1.822 9.085 -9.034 1.00 21.44 O ATOM 212 CB ASP A 15 1.053 8.866 -10.315 1.00 51.11 C ATOM 213 CG ASP A 15 0.394 9.057 -11.667 1.00 14.43 C ATOM 214 OD1 ASP A 15 0.438 8.116 -12.487 1.00 72.51 O ATOM 215 OD2 ASP A 15 -0.167 10.147 -11.904 1.00 65.00 O ATOM 0 H ASP A 15 -0.849 7.271 -11.059 1.00 52.42 H new ATOM 0 HA ASP A 15 0.941 7.426 -8.726 1.00 32.54 H new ATOM 0 HB2 ASP A 15 1.168 9.835 -9.830 1.00 51.11 H new ATOM 0 HB3 ASP A 15 2.055 8.460 -10.456 1.00 51.11 H new ATOM 221 N TYR A 16 -0.349 9.049 -7.334 1.00 23.03 N ATOM 222 CA TYR A 16 -1.202 9.815 -6.434 1.00 52.05 C ATOM 223 C TYR A 16 -0.373 10.763 -5.573 1.00 53.11 C ATOM 224 O TYR A 16 0.777 10.475 -5.240 1.00 65.04 O ATOM 225 CB TYR A 16 -2.012 8.874 -5.540 1.00 51.43 C ATOM 226 CG TYR A 16 -2.459 9.507 -4.242 1.00 35.31 C ATOM 227 CD1 TYR A 16 -3.630 10.251 -4.175 1.00 64.34 C ATOM 228 CD2 TYR A 16 -1.710 9.361 -3.081 1.00 41.42 C ATOM 229 CE1 TYR A 16 -4.042 10.832 -2.992 1.00 43.42 C ATOM 230 CE2 TYR A 16 -2.114 9.937 -1.892 1.00 10.22 C ATOM 231 CZ TYR A 16 -3.281 10.672 -1.853 1.00 32.03 C ATOM 232 OH TYR A 16 -3.688 11.248 -0.672 1.00 74.11 O ATOM 0 H TYR A 16 0.549 8.777 -6.934 1.00 23.03 H new ATOM 0 HA TYR A 16 -1.886 10.408 -7.041 1.00 52.05 H new ATOM 0 HB2 TYR A 16 -2.889 8.531 -6.088 1.00 51.43 H new ATOM 0 HB3 TYR A 16 -1.411 7.992 -5.317 1.00 51.43 H new ATOM 0 HD1 TYR A 16 -4.229 10.377 -5.065 1.00 64.34 H new ATOM 0 HD2 TYR A 16 -0.796 8.787 -3.108 1.00 41.42 H new ATOM 0 HE1 TYR A 16 -4.955 11.408 -2.959 1.00 43.42 H new ATOM 0 HE2 TYR A 16 -1.520 9.813 -0.999 1.00 10.22 H new ATOM 0 HH TYR A 16 -4.381 10.692 -0.259 1.00 74.11 H new ATOM 242 N VAL A 17 -0.966 11.898 -5.215 1.00 64.15 N ATOM 243 CA VAL A 17 -0.284 12.891 -4.392 1.00 23.53 C ATOM 244 C VAL A 17 -0.926 12.995 -3.013 1.00 33.31 C ATOM 245 O VAL A 17 -2.038 13.505 -2.872 1.00 3.42 O ATOM 246 CB VAL A 17 -0.298 14.279 -5.059 1.00 23.34 C ATOM 247 CG1 VAL A 17 0.433 15.294 -4.194 1.00 64.53 C ATOM 248 CG2 VAL A 17 0.318 14.208 -6.449 1.00 32.54 C ATOM 0 H VAL A 17 -1.917 12.153 -5.482 1.00 64.15 H new ATOM 0 HA VAL A 17 0.749 12.559 -4.285 1.00 23.53 H new ATOM 0 HB VAL A 17 -1.333 14.604 -5.162 1.00 23.34 H new ATOM 0 HG11 VAL A 17 0.413 16.269 -4.681 1.00 64.53 H new ATOM 0 HG12 VAL A 17 -0.056 15.364 -3.223 1.00 64.53 H new ATOM 0 HG13 VAL A 17 1.467 14.978 -4.057 1.00 64.53 H new ATOM 0 HG21 VAL A 17 0.300 15.197 -6.906 1.00 32.54 H new ATOM 0 HG22 VAL A 17 1.349 13.862 -6.373 1.00 32.54 H new ATOM 0 HG23 VAL A 17 -0.253 13.513 -7.065 1.00 32.54 H new ATOM 258 N ALA A 18 -0.219 12.508 -1.999 1.00 74.00 N ATOM 259 CA ALA A 18 -0.718 12.549 -0.630 1.00 60.44 C ATOM 260 C ALA A 18 -1.266 13.930 -0.287 1.00 54.35 C ATOM 261 O ALA A 18 -0.540 14.788 0.218 1.00 25.24 O ATOM 262 CB ALA A 18 0.381 12.158 0.345 1.00 1.13 C ATOM 0 H ALA A 18 0.701 12.080 -2.100 1.00 74.00 H new ATOM 0 HA ALA A 18 -1.534 11.832 -0.546 1.00 60.44 H new ATOM 0 HB1 ALA A 18 -0.006 12.193 1.363 1.00 1.13 H new ATOM 0 HB2 ALA A 18 0.723 11.147 0.122 1.00 1.13 H new ATOM 0 HB3 ALA A 18 1.216 12.853 0.250 1.00 1.13 H new ATOM 268 N GLN A 19 -2.550 14.139 -0.563 1.00 43.43 N ATOM 269 CA GLN A 19 -3.193 15.418 -0.284 1.00 5.15 C ATOM 270 C GLN A 19 -2.776 15.950 1.083 1.00 12.22 C ATOM 271 O GLN A 19 -2.120 16.986 1.182 1.00 34.24 O ATOM 272 CB GLN A 19 -4.713 15.271 -0.347 1.00 31.53 C ATOM 273 CG GLN A 19 -5.364 16.126 -1.423 1.00 13.14 C ATOM 274 CD GLN A 19 -4.765 15.890 -2.796 1.00 53.31 C ATOM 275 OE1 GLN A 19 -3.726 16.648 -3.125 1.00 32.03 O flip ATOM 276 NE2 GLN A 19 -5.230 15.037 -3.551 1.00 42.32 N flip ATOM 0 H GLN A 19 -3.165 13.440 -0.979 1.00 43.43 H new ATOM 0 HA GLN A 19 -2.873 16.132 -1.043 1.00 5.15 H new ATOM 0 HB2 GLN A 19 -4.961 14.225 -0.527 1.00 31.53 H new ATOM 0 HB3 GLN A 19 -5.136 15.537 0.622 1.00 31.53 H new ATOM 0 HG2 GLN A 19 -6.432 15.912 -1.455 1.00 13.14 H new ATOM 0 HG3 GLN A 19 -5.257 17.178 -1.160 1.00 13.14 H new ATOM 0 HE21 GLN A 19 -6.030 14.477 -3.257 1.00 42.32 H new ATOM 0 HE22 GLN A 19 -4.816 14.890 -4.471 1.00 42.32 H new ATOM 285 N GLN A 20 -3.162 15.233 2.134 1.00 24.20 N ATOM 286 CA GLN A 20 -2.829 15.634 3.495 1.00 53.20 C ATOM 287 C GLN A 20 -1.397 15.243 3.844 1.00 1.10 C ATOM 288 O GLN A 20 -0.891 14.223 3.377 1.00 23.22 O ATOM 289 CB GLN A 20 -3.800 14.996 4.489 1.00 34.33 C ATOM 290 CG GLN A 20 -4.435 15.992 5.445 1.00 74.32 C ATOM 291 CD GLN A 20 -5.406 15.340 6.411 1.00 42.23 C ATOM 292 OE1 GLN A 20 -5.076 14.354 7.069 1.00 3.11 O ATOM 293 NE2 GLN A 20 -6.612 15.889 6.499 1.00 24.31 N ATOM 0 H GLN A 20 -3.705 14.372 2.069 1.00 24.20 H new ATOM 0 HA GLN A 20 -2.915 16.719 3.558 1.00 53.20 H new ATOM 0 HB2 GLN A 20 -4.587 14.483 3.937 1.00 34.33 H new ATOM 0 HB3 GLN A 20 -3.270 14.238 5.066 1.00 34.33 H new ATOM 0 HG2 GLN A 20 -3.652 16.497 6.010 1.00 74.32 H new ATOM 0 HG3 GLN A 20 -4.958 16.757 4.871 1.00 74.32 H new ATOM 0 HE21 GLN A 20 -6.843 16.707 5.934 1.00 24.31 H new ATOM 0 HE22 GLN A 20 -7.308 15.493 7.131 1.00 24.31 H new ATOM 302 N GLU A 21 -0.748 16.061 4.667 1.00 60.52 N ATOM 303 CA GLU A 21 0.627 15.800 5.076 1.00 32.43 C ATOM 304 C GLU A 21 0.742 14.441 5.760 1.00 13.20 C ATOM 305 O GLU A 21 1.822 13.855 5.821 1.00 63.04 O ATOM 306 CB GLU A 21 1.120 16.901 6.017 1.00 22.22 C ATOM 307 CG GLU A 21 0.313 17.011 7.300 1.00 11.34 C ATOM 308 CD GLU A 21 1.174 17.335 8.504 1.00 15.33 C ATOM 309 OE1 GLU A 21 1.139 16.561 9.484 1.00 72.01 O ATOM 310 OE2 GLU A 21 1.883 18.363 8.469 1.00 22.04 O ATOM 0 H GLU A 21 -1.152 16.909 5.063 1.00 60.52 H new ATOM 0 HA GLU A 21 1.250 15.791 4.182 1.00 32.43 H new ATOM 0 HB2 GLU A 21 2.163 16.712 6.269 1.00 22.22 H new ATOM 0 HB3 GLU A 21 1.087 17.857 5.494 1.00 22.22 H new ATOM 0 HG2 GLU A 21 -0.446 17.784 7.182 1.00 11.34 H new ATOM 0 HG3 GLU A 21 -0.213 16.072 7.476 1.00 11.34 H new ATOM 318 N GLN A 22 -0.380 13.946 6.274 1.00 53.24 N ATOM 319 CA GLN A 22 -0.404 12.658 6.955 1.00 31.10 C ATOM 320 C GLN A 22 -0.328 11.511 5.953 1.00 30.35 C ATOM 321 O GLN A 22 0.229 10.454 6.246 1.00 12.44 O ATOM 322 CB GLN A 22 -1.672 12.528 7.801 1.00 53.20 C ATOM 323 CG GLN A 22 -1.691 11.290 8.684 1.00 65.02 C ATOM 324 CD GLN A 22 -2.466 11.502 9.969 1.00 20.45 C ATOM 325 OE1 GLN A 22 -3.361 12.346 10.036 1.00 20.24 O ATOM 326 NE2 GLN A 22 -2.128 10.734 10.999 1.00 41.33 N ATOM 0 H GLN A 22 -1.283 14.418 6.231 1.00 53.24 H new ATOM 0 HA GLN A 22 0.467 12.605 7.608 1.00 31.10 H new ATOM 0 HB2 GLN A 22 -1.772 13.413 8.429 1.00 53.20 H new ATOM 0 HB3 GLN A 22 -2.539 12.506 7.140 1.00 53.20 H new ATOM 0 HG2 GLN A 22 -2.132 10.461 8.131 1.00 65.02 H new ATOM 0 HG3 GLN A 22 -0.667 11.004 8.925 1.00 65.02 H new ATOM 0 HE21 GLN A 22 -1.380 10.047 10.899 1.00 41.33 H new ATOM 0 HE22 GLN A 22 -2.616 10.831 11.889 1.00 41.33 H new ATOM 335 N GLU A 23 -0.893 11.727 4.769 1.00 72.41 N ATOM 336 CA GLU A 23 -0.890 10.710 3.724 1.00 32.51 C ATOM 337 C GLU A 23 0.505 10.549 3.126 1.00 72.02 C ATOM 338 O GLU A 23 1.368 11.413 3.292 1.00 21.22 O ATOM 339 CB GLU A 23 -1.890 11.074 2.625 1.00 43.13 C ATOM 340 CG GLU A 23 -3.332 11.117 3.101 1.00 13.44 C ATOM 341 CD GLU A 23 -4.235 11.888 2.160 1.00 73.10 C ATOM 342 OE1 GLU A 23 -5.465 11.679 2.215 1.00 72.25 O ATOM 343 OE2 GLU A 23 -3.714 12.701 1.368 1.00 3.55 O ATOM 0 H GLU A 23 -1.358 12.597 4.510 1.00 72.41 H new ATOM 0 HA GLU A 23 -1.185 9.762 4.174 1.00 32.51 H new ATOM 0 HB2 GLU A 23 -1.624 12.047 2.212 1.00 43.13 H new ATOM 0 HB3 GLU A 23 -1.806 10.350 1.815 1.00 43.13 H new ATOM 0 HG2 GLU A 23 -3.707 10.099 3.205 1.00 13.44 H new ATOM 0 HG3 GLU A 23 -3.370 11.573 4.090 1.00 13.44 H new ATOM 351 N LEU A 24 0.719 9.438 2.430 1.00 54.14 N ATOM 352 CA LEU A 24 2.009 9.162 1.807 1.00 72.15 C ATOM 353 C LEU A 24 1.902 9.218 0.287 1.00 44.13 C ATOM 354 O LEU A 24 0.914 8.765 -0.293 1.00 41.54 O ATOM 355 CB LEU A 24 2.524 7.790 2.243 1.00 0.32 C ATOM 356 CG LEU A 24 3.939 7.758 2.824 1.00 3.22 C ATOM 357 CD1 LEU A 24 4.291 6.356 3.295 1.00 0.32 C ATOM 358 CD2 LEU A 24 4.948 8.246 1.795 1.00 10.42 C ATOM 0 H LEU A 24 0.016 8.714 2.283 1.00 54.14 H new ATOM 0 HA LEU A 24 2.713 9.928 2.132 1.00 72.15 H new ATOM 0 HB2 LEU A 24 1.838 7.386 2.987 1.00 0.32 H new ATOM 0 HB3 LEU A 24 2.491 7.121 1.383 1.00 0.32 H new ATOM 0 HG LEU A 24 3.974 8.427 3.684 1.00 3.22 H new ATOM 0 HD11 LEU A 24 5.301 6.353 3.705 1.00 0.32 H new ATOM 0 HD12 LEU A 24 3.586 6.043 4.065 1.00 0.32 H new ATOM 0 HD13 LEU A 24 4.239 5.666 2.453 1.00 0.32 H new ATOM 0 HD21 LEU A 24 5.949 8.217 2.225 1.00 10.42 H new ATOM 0 HD22 LEU A 24 4.912 7.602 0.916 1.00 10.42 H new ATOM 0 HD23 LEU A 24 4.707 9.269 1.506 1.00 10.42 H new ATOM 370 N ASP A 25 2.925 9.774 -0.352 1.00 63.43 N ATOM 371 CA ASP A 25 2.948 9.887 -1.807 1.00 71.00 C ATOM 372 C ASP A 25 3.282 8.545 -2.450 1.00 23.43 C ATOM 373 O ASP A 25 4.136 7.806 -1.959 1.00 4.40 O ATOM 374 CB ASP A 25 3.966 10.942 -2.242 1.00 73.24 C ATOM 375 CG ASP A 25 5.320 10.343 -2.564 1.00 4.42 C ATOM 376 OD1 ASP A 25 5.517 9.907 -3.718 1.00 12.21 O ATOM 377 OD2 ASP A 25 6.183 10.309 -1.662 1.00 43.23 O ATOM 0 H ASP A 25 3.749 10.154 0.114 1.00 63.43 H new ATOM 0 HA ASP A 25 1.956 10.192 -2.139 1.00 71.00 H new ATOM 0 HB2 ASP A 25 3.587 11.468 -3.118 1.00 73.24 H new ATOM 0 HB3 ASP A 25 4.079 11.682 -1.450 1.00 73.24 H new ATOM 383 N ILE A 26 2.603 8.236 -3.549 1.00 31.55 N ATOM 384 CA ILE A 26 2.827 6.982 -4.259 1.00 62.11 C ATOM 385 C ILE A 26 3.330 7.236 -5.676 1.00 4.22 C ATOM 386 O ILE A 26 3.461 8.383 -6.104 1.00 25.34 O ATOM 387 CB ILE A 26 1.543 6.135 -4.326 1.00 12.43 C ATOM 388 CG1 ILE A 26 0.721 6.511 -5.560 1.00 52.04 C ATOM 389 CG2 ILE A 26 0.721 6.318 -3.059 1.00 42.03 C ATOM 390 CD1 ILE A 26 -0.601 5.781 -5.652 1.00 52.14 C ATOM 0 H ILE A 26 1.893 8.837 -3.968 1.00 31.55 H new ATOM 0 HA ILE A 26 3.585 6.433 -3.699 1.00 62.11 H new ATOM 0 HB ILE A 26 1.822 5.084 -4.406 1.00 12.43 H new ATOM 0 HG12 ILE A 26 0.534 7.585 -5.548 1.00 52.04 H new ATOM 0 HG13 ILE A 26 1.307 6.299 -6.455 1.00 52.04 H new ATOM 0 HG21 ILE A 26 -0.183 5.713 -3.122 1.00 42.03 H new ATOM 0 HG22 ILE A 26 1.308 6.005 -2.196 1.00 42.03 H new ATOM 0 HG23 ILE A 26 0.448 7.368 -2.951 1.00 42.03 H new ATOM 0 HD11 ILE A 26 -1.130 6.097 -6.551 1.00 52.14 H new ATOM 0 HD12 ILE A 26 -0.421 4.707 -5.696 1.00 52.14 H new ATOM 0 HD13 ILE A 26 -1.206 6.012 -4.775 1.00 52.14 H new ATOM 402 N LYS A 27 3.609 6.158 -6.400 1.00 42.25 N ATOM 403 CA LYS A 27 4.095 6.261 -7.771 1.00 55.13 C ATOM 404 C LYS A 27 3.700 5.031 -8.583 1.00 50.40 C ATOM 405 O LYS A 27 3.724 3.908 -8.078 1.00 73.12 O ATOM 406 CB LYS A 27 5.617 6.428 -7.784 1.00 31.04 C ATOM 407 CG LYS A 27 6.189 6.687 -9.167 1.00 33.34 C ATOM 408 CD LYS A 27 5.916 8.109 -9.625 1.00 73.14 C ATOM 409 CE LYS A 27 5.322 8.140 -11.024 1.00 64.34 C ATOM 410 NZ LYS A 27 6.264 7.593 -12.040 1.00 1.43 N ATOM 0 H LYS A 27 3.507 5.202 -6.060 1.00 42.25 H new ATOM 0 HA LYS A 27 3.636 7.138 -8.227 1.00 55.13 H new ATOM 0 HB2 LYS A 27 5.889 7.254 -7.127 1.00 31.04 H new ATOM 0 HB3 LYS A 27 6.076 5.529 -7.373 1.00 31.04 H new ATOM 0 HG2 LYS A 27 7.264 6.507 -9.157 1.00 33.34 H new ATOM 0 HG3 LYS A 27 5.755 5.985 -9.879 1.00 33.34 H new ATOM 0 HD2 LYS A 27 5.232 8.592 -8.927 1.00 73.14 H new ATOM 0 HD3 LYS A 27 6.843 8.682 -9.610 1.00 73.14 H new ATOM 0 HE2 LYS A 27 4.397 7.563 -11.039 1.00 64.34 H new ATOM 0 HE3 LYS A 27 5.062 9.166 -11.285 1.00 64.34 H new ATOM 0 HZ1 LYS A 27 5.849 7.694 -12.988 1.00 1.43 H new ATOM 0 HZ2 LYS A 27 7.162 8.116 -11.998 1.00 1.43 H new ATOM 0 HZ3 LYS A 27 6.440 6.587 -11.844 1.00 1.43 H new ATOM 424 N LYS A 28 3.340 5.250 -9.843 1.00 12.10 N ATOM 425 CA LYS A 28 2.943 4.160 -10.726 1.00 20.12 C ATOM 426 C LYS A 28 4.009 3.069 -10.756 1.00 11.11 C ATOM 427 O LYS A 28 5.151 3.314 -11.143 1.00 51.22 O ATOM 428 CB LYS A 28 2.697 4.687 -12.141 1.00 23.12 C ATOM 429 CG LYS A 28 2.466 3.590 -13.167 1.00 10.13 C ATOM 430 CD LYS A 28 1.530 4.048 -14.273 1.00 15.11 C ATOM 431 CE LYS A 28 2.253 4.921 -15.288 1.00 23.13 C ATOM 432 NZ LYS A 28 1.428 6.090 -15.702 1.00 11.13 N ATOM 0 H LYS A 28 3.315 6.173 -10.276 1.00 12.10 H new ATOM 0 HA LYS A 28 2.019 3.730 -10.339 1.00 20.12 H new ATOM 0 HB2 LYS A 28 1.831 5.349 -12.128 1.00 23.12 H new ATOM 0 HB3 LYS A 28 3.553 5.288 -12.450 1.00 23.12 H new ATOM 0 HG2 LYS A 28 3.420 3.288 -13.599 1.00 10.13 H new ATOM 0 HG3 LYS A 28 2.047 2.713 -12.675 1.00 10.13 H new ATOM 0 HD2 LYS A 28 1.106 3.179 -14.776 1.00 15.11 H new ATOM 0 HD3 LYS A 28 0.698 4.604 -13.840 1.00 15.11 H new ATOM 0 HE2 LYS A 28 3.192 5.272 -14.861 1.00 23.13 H new ATOM 0 HE3 LYS A 28 2.505 4.325 -16.165 1.00 23.13 H new ATOM 0 HZ1 LYS A 28 1.956 6.660 -16.394 1.00 11.13 H new ATOM 0 HZ2 LYS A 28 0.543 5.755 -16.133 1.00 11.13 H new ATOM 0 HZ3 LYS A 28 1.209 6.673 -14.869 1.00 11.13 H new ATOM 446 N ASN A 29 3.628 1.863 -10.348 1.00 34.40 N ATOM 447 CA ASN A 29 4.551 0.734 -10.329 1.00 61.12 C ATOM 448 C ASN A 29 5.534 0.855 -9.168 1.00 65.50 C ATOM 449 O ASN A 29 6.719 0.560 -9.314 1.00 3.24 O ATOM 450 CB ASN A 29 5.315 0.652 -11.653 1.00 33.12 C ATOM 451 CG ASN A 29 5.157 -0.696 -12.328 1.00 5.12 C ATOM 452 OD1 ASN A 29 5.691 -1.703 -11.862 1.00 34.25 O ATOM 453 ND2 ASN A 29 4.421 -0.722 -13.432 1.00 64.42 N ATOM 0 H ASN A 29 2.686 1.642 -10.026 1.00 34.40 H new ATOM 0 HA ASN A 29 3.969 -0.178 -10.195 1.00 61.12 H new ATOM 0 HB2 ASN A 29 4.960 1.435 -12.323 1.00 33.12 H new ATOM 0 HB3 ASN A 29 6.373 0.843 -11.472 1.00 33.12 H new ATOM 0 HD21 ASN A 29 4.279 -1.601 -13.930 1.00 64.42 H new ATOM 0 HD22 ASN A 29 3.997 0.137 -13.783 1.00 64.42 H new ATOM 460 N GLU A 30 5.031 1.289 -8.017 1.00 23.24 N ATOM 461 CA GLU A 30 5.866 1.448 -6.832 1.00 61.01 C ATOM 462 C GLU A 30 5.358 0.574 -5.689 1.00 12.24 C ATOM 463 O GLU A 30 4.297 0.832 -5.119 1.00 24.40 O ATOM 464 CB GLU A 30 5.894 2.913 -6.394 1.00 51.33 C ATOM 465 CG GLU A 30 7.114 3.276 -5.562 1.00 73.34 C ATOM 466 CD GLU A 30 7.985 4.321 -6.231 1.00 51.43 C ATOM 467 OE1 GLU A 30 8.067 4.316 -7.477 1.00 70.31 O ATOM 468 OE2 GLU A 30 8.587 5.143 -5.509 1.00 34.21 O ATOM 0 H GLU A 30 4.051 1.536 -7.880 1.00 23.24 H new ATOM 0 HA GLU A 30 6.878 1.133 -7.086 1.00 61.01 H new ATOM 0 HB2 GLU A 30 5.866 3.549 -7.279 1.00 51.33 H new ATOM 0 HB3 GLU A 30 4.994 3.129 -5.818 1.00 51.33 H new ATOM 0 HG2 GLU A 30 6.789 3.647 -4.590 1.00 73.34 H new ATOM 0 HG3 GLU A 30 7.705 2.378 -5.379 1.00 73.34 H new ATOM 476 N ARG A 31 6.124 -0.461 -5.357 1.00 54.35 N ATOM 477 CA ARG A 31 5.752 -1.373 -4.283 1.00 21.23 C ATOM 478 C ARG A 31 5.786 -0.666 -2.932 1.00 15.31 C ATOM 479 O ARG A 31 6.602 0.229 -2.707 1.00 43.24 O ATOM 480 CB ARG A 31 6.691 -2.581 -4.264 1.00 12.53 C ATOM 481 CG ARG A 31 6.243 -3.718 -5.167 1.00 74.45 C ATOM 482 CD ARG A 31 6.219 -3.291 -6.627 1.00 43.21 C ATOM 483 NE ARG A 31 7.192 -4.030 -7.428 1.00 61.20 N ATOM 484 CZ ARG A 31 7.027 -5.293 -7.805 1.00 35.31 C ATOM 485 NH1 ARG A 31 5.932 -5.954 -7.455 1.00 4.51 N ATOM 486 NH2 ARG A 31 7.957 -5.896 -8.533 1.00 61.22 N ATOM 0 H ARG A 31 7.006 -0.688 -5.817 1.00 54.35 H new ATOM 0 HA ARG A 31 4.734 -1.716 -4.467 1.00 21.23 H new ATOM 0 HB2 ARG A 31 7.688 -2.260 -4.567 1.00 12.53 H new ATOM 0 HB3 ARG A 31 6.772 -2.951 -3.242 1.00 12.53 H new ATOM 0 HG2 ARG A 31 6.915 -4.567 -5.046 1.00 74.45 H new ATOM 0 HG3 ARG A 31 5.250 -4.052 -4.868 1.00 74.45 H new ATOM 0 HD2 ARG A 31 5.220 -3.447 -7.034 1.00 43.21 H new ATOM 0 HD3 ARG A 31 6.428 -2.223 -6.696 1.00 43.21 H new ATOM 0 HE ARG A 31 8.045 -3.550 -7.714 1.00 61.20 H new ATOM 0 HH11 ARG A 31 5.215 -5.493 -6.895 1.00 4.51 H new ATOM 0 HH12 ARG A 31 5.807 -6.924 -7.745 1.00 4.51 H new ATOM 0 HH21 ARG A 31 8.800 -5.390 -8.804 1.00 61.22 H new ATOM 0 HH22 ARG A 31 7.829 -6.866 -8.822 1.00 61.22 H new ATOM 500 N LEU A 32 4.896 -1.073 -2.034 1.00 30.43 N ATOM 501 CA LEU A 32 4.824 -0.478 -0.704 1.00 21.04 C ATOM 502 C LEU A 32 4.491 -1.533 0.347 1.00 52.20 C ATOM 503 O LEU A 32 3.942 -2.587 0.030 1.00 24.13 O ATOM 504 CB LEU A 32 3.773 0.633 -0.677 1.00 13.12 C ATOM 505 CG LEU A 32 4.152 1.932 -1.389 1.00 45.13 C ATOM 506 CD1 LEU A 32 2.904 2.701 -1.797 1.00 44.31 C ATOM 507 CD2 LEU A 32 5.041 2.789 -0.500 1.00 4.15 C ATOM 0 H LEU A 32 4.214 -1.813 -2.202 1.00 30.43 H new ATOM 0 HA LEU A 32 5.800 -0.053 -0.470 1.00 21.04 H new ATOM 0 HB2 LEU A 32 2.857 0.250 -1.126 1.00 13.12 H new ATOM 0 HB3 LEU A 32 3.545 0.865 0.363 1.00 13.12 H new ATOM 0 HG LEU A 32 4.710 1.679 -2.291 1.00 45.13 H new ATOM 0 HD11 LEU A 32 3.193 3.622 -2.302 1.00 44.31 H new ATOM 0 HD12 LEU A 32 2.305 2.090 -2.472 1.00 44.31 H new ATOM 0 HD13 LEU A 32 2.319 2.942 -0.910 1.00 44.31 H new ATOM 0 HD21 LEU A 32 5.300 3.709 -1.024 1.00 4.15 H new ATOM 0 HD22 LEU A 32 4.509 3.033 0.420 1.00 4.15 H new ATOM 0 HD23 LEU A 32 5.951 2.240 -0.258 1.00 4.15 H new ATOM 519 N TRP A 33 4.826 -1.240 1.598 1.00 53.20 N ATOM 520 CA TRP A 33 4.561 -2.162 2.696 1.00 21.31 C ATOM 521 C TRP A 33 3.280 -1.781 3.430 1.00 2.11 C ATOM 522 O TRP A 33 3.203 -0.724 4.057 1.00 71.13 O ATOM 523 CB TRP A 33 5.738 -2.175 3.673 1.00 23.44 C ATOM 524 CG TRP A 33 7.030 -2.598 3.041 1.00 50.13 C ATOM 525 CD1 TRP A 33 7.552 -3.859 3.008 1.00 3.34 C ATOM 526 CD2 TRP A 33 7.962 -1.757 2.352 1.00 34.33 C ATOM 527 NE1 TRP A 33 8.753 -3.854 2.341 1.00 55.12 N ATOM 528 CE2 TRP A 33 9.027 -2.576 1.928 1.00 13.14 C ATOM 529 CE3 TRP A 33 8.000 -0.394 2.051 1.00 54.21 C ATOM 530 CZ2 TRP A 33 10.116 -2.074 1.220 1.00 75.30 C ATOM 531 CZ3 TRP A 33 9.082 0.104 1.349 1.00 54.21 C ATOM 532 CH2 TRP A 33 10.127 -0.734 0.940 1.00 11.03 C ATOM 0 H TRP A 33 5.282 -0.371 1.877 1.00 53.20 H new ATOM 0 HA TRP A 33 4.434 -3.160 2.277 1.00 21.31 H new ATOM 0 HB2 TRP A 33 5.859 -1.179 4.098 1.00 23.44 H new ATOM 0 HB3 TRP A 33 5.508 -2.848 4.499 1.00 23.44 H new ATOM 0 HD1 TRP A 33 7.089 -4.732 3.443 1.00 3.34 H new ATOM 0 HE1 TRP A 33 9.345 -4.669 2.179 1.00 55.12 H new ATOM 0 HE3 TRP A 33 7.198 0.260 2.361 1.00 54.21 H new ATOM 0 HZ2 TRP A 33 10.923 -2.718 0.903 1.00 75.30 H new ATOM 0 HZ3 TRP A 33 9.122 1.157 1.112 1.00 54.21 H new ATOM 0 HH2 TRP A 33 10.958 -0.315 0.393 1.00 11.03 H new ATOM 543 N LEU A 34 2.277 -2.648 3.349 1.00 64.14 N ATOM 544 CA LEU A 34 0.998 -2.402 4.006 1.00 34.24 C ATOM 545 C LEU A 34 1.115 -2.596 5.514 1.00 13.23 C ATOM 546 O LEU A 34 1.612 -3.621 5.983 1.00 63.21 O ATOM 547 CB LEU A 34 -0.076 -3.335 3.443 1.00 43.23 C ATOM 548 CG LEU A 34 -1.434 -2.698 3.153 1.00 70.21 C ATOM 549 CD1 LEU A 34 -2.395 -3.725 2.575 1.00 11.02 C ATOM 550 CD2 LEU A 34 -2.012 -2.077 4.417 1.00 52.11 C ATOM 0 H LEU A 34 2.325 -3.528 2.835 1.00 64.14 H new ATOM 0 HA LEU A 34 0.711 -1.369 3.811 1.00 34.24 H new ATOM 0 HB2 LEU A 34 0.301 -3.775 2.520 1.00 43.23 H new ATOM 0 HB3 LEU A 34 -0.224 -4.153 4.148 1.00 43.23 H new ATOM 0 HG LEU A 34 -1.292 -1.909 2.415 1.00 70.21 H new ATOM 0 HD11 LEU A 34 -3.356 -3.252 2.375 1.00 11.02 H new ATOM 0 HD12 LEU A 34 -1.987 -4.123 1.646 1.00 11.02 H new ATOM 0 HD13 LEU A 34 -2.532 -4.537 3.289 1.00 11.02 H new ATOM 0 HD21 LEU A 34 -2.979 -1.628 4.192 1.00 52.11 H new ATOM 0 HD22 LEU A 34 -2.138 -2.848 5.177 1.00 52.11 H new ATOM 0 HD23 LEU A 34 -1.333 -1.309 4.789 1.00 52.11 H new ATOM 562 N LEU A 35 0.652 -1.607 6.270 1.00 54.23 N ATOM 563 CA LEU A 35 0.703 -1.668 7.727 1.00 23.42 C ATOM 564 C LEU A 35 -0.693 -1.856 8.313 1.00 62.15 C ATOM 565 O LEU A 35 -0.874 -2.574 9.296 1.00 12.32 O ATOM 566 CB LEU A 35 1.338 -0.395 8.290 1.00 21.23 C ATOM 567 CG LEU A 35 2.777 -0.114 7.856 1.00 25.23 C ATOM 568 CD1 LEU A 35 3.318 1.117 8.566 1.00 23.44 C ATOM 569 CD2 LEU A 35 3.662 -1.323 8.128 1.00 73.43 C ATOM 0 H LEU A 35 0.237 -0.753 5.898 1.00 54.23 H new ATOM 0 HA LEU A 35 1.314 -2.526 8.009 1.00 23.42 H new ATOM 0 HB2 LEU A 35 0.720 0.454 8.000 1.00 21.23 H new ATOM 0 HB3 LEU A 35 1.312 -0.451 9.378 1.00 21.23 H new ATOM 0 HG LEU A 35 2.782 0.080 6.783 1.00 25.23 H new ATOM 0 HD11 LEU A 35 4.343 1.301 8.245 1.00 23.44 H new ATOM 0 HD12 LEU A 35 2.700 1.980 8.320 1.00 23.44 H new ATOM 0 HD13 LEU A 35 3.300 0.953 9.643 1.00 23.44 H new ATOM 0 HD21 LEU A 35 4.682 -1.105 7.813 1.00 73.43 H new ATOM 0 HD22 LEU A 35 3.652 -1.549 9.194 1.00 73.43 H new ATOM 0 HD23 LEU A 35 3.286 -2.182 7.572 1.00 73.43 H new ATOM 581 N ASP A 36 -1.678 -1.207 7.701 1.00 70.21 N ATOM 582 CA ASP A 36 -3.059 -1.304 8.159 1.00 62.03 C ATOM 583 C ASP A 36 -4.029 -1.209 6.985 1.00 73.30 C ATOM 584 O ASP A 36 -4.170 -0.153 6.369 1.00 62.11 O ATOM 585 CB ASP A 36 -3.360 -0.202 9.176 1.00 62.01 C ATOM 586 CG ASP A 36 -3.805 -0.757 10.516 1.00 64.22 C ATOM 587 OD1 ASP A 36 -3.367 -1.870 10.873 1.00 41.42 O ATOM 588 OD2 ASP A 36 -4.593 -0.077 11.206 1.00 63.25 O ATOM 0 H ASP A 36 -1.545 -0.608 6.886 1.00 70.21 H new ATOM 0 HA ASP A 36 -3.190 -2.275 8.637 1.00 62.03 H new ATOM 0 HB2 ASP A 36 -2.470 0.411 9.317 1.00 62.01 H new ATOM 0 HB3 ASP A 36 -4.138 0.451 8.780 1.00 62.01 H new ATOM 594 N ASP A 37 -4.694 -2.318 6.682 1.00 14.22 N ATOM 595 CA ASP A 37 -5.651 -2.360 5.584 1.00 44.03 C ATOM 596 C ASP A 37 -7.051 -2.684 6.094 1.00 62.52 C ATOM 597 O ASP A 37 -7.819 -3.379 5.429 1.00 32.42 O ATOM 598 CB ASP A 37 -5.221 -3.397 4.544 1.00 4.02 C ATOM 599 CG ASP A 37 -4.787 -4.705 5.177 1.00 41.44 C ATOM 600 OD1 ASP A 37 -5.654 -5.579 5.388 1.00 32.22 O ATOM 601 OD2 ASP A 37 -3.580 -4.855 5.459 1.00 12.33 O ATOM 0 H ASP A 37 -4.587 -3.201 7.182 1.00 14.22 H new ATOM 0 HA ASP A 37 -5.673 -1.375 5.117 1.00 44.03 H new ATOM 0 HB2 ASP A 37 -6.048 -3.585 3.859 1.00 4.02 H new ATOM 0 HB3 ASP A 37 -4.400 -2.994 3.951 1.00 4.02 H new ATOM 607 N SER A 38 -7.376 -2.175 7.278 1.00 3.14 N ATOM 608 CA SER A 38 -8.682 -2.414 7.881 1.00 63.14 C ATOM 609 C SER A 38 -9.544 -1.157 7.825 1.00 73.03 C ATOM 610 O SER A 38 -10.724 -1.213 7.479 1.00 72.51 O ATOM 611 CB SER A 38 -8.523 -2.874 9.331 1.00 52.21 C ATOM 612 OG SER A 38 -9.251 -4.065 9.573 1.00 71.35 O ATOM 0 H SER A 38 -6.753 -1.594 7.839 1.00 3.14 H new ATOM 0 HA SER A 38 -9.179 -3.200 7.312 1.00 63.14 H new ATOM 0 HB2 SER A 38 -7.468 -3.039 9.549 1.00 52.21 H new ATOM 0 HB3 SER A 38 -8.869 -2.090 10.004 1.00 52.21 H new ATOM 0 HG SER A 38 -9.131 -4.338 10.507 1.00 71.35 H new ATOM 618 N LYS A 39 -8.945 -0.021 8.169 1.00 42.00 N ATOM 619 CA LYS A 39 -9.655 1.252 8.159 1.00 65.40 C ATOM 620 C LYS A 39 -9.893 1.730 6.729 1.00 71.23 C ATOM 621 O LYS A 39 -9.146 1.382 5.815 1.00 54.54 O ATOM 622 CB LYS A 39 -8.864 2.307 8.935 1.00 4.31 C ATOM 623 CG LYS A 39 -9.015 2.193 10.442 1.00 40.14 C ATOM 624 CD LYS A 39 -8.296 0.968 10.983 1.00 40.14 C ATOM 625 CE LYS A 39 -8.659 0.706 12.437 1.00 64.41 C ATOM 626 NZ LYS A 39 -7.840 1.528 13.370 1.00 21.24 N ATOM 0 H LYS A 39 -7.969 0.043 8.458 1.00 42.00 H new ATOM 0 HA LYS A 39 -10.622 1.105 8.641 1.00 65.40 H new ATOM 0 HB2 LYS A 39 -7.809 2.221 8.676 1.00 4.31 H new ATOM 0 HB3 LYS A 39 -9.190 3.298 8.619 1.00 4.31 H new ATOM 0 HG2 LYS A 39 -8.617 3.089 10.917 1.00 40.14 H new ATOM 0 HG3 LYS A 39 -10.073 2.139 10.700 1.00 40.14 H new ATOM 0 HD2 LYS A 39 -8.554 0.097 10.380 1.00 40.14 H new ATOM 0 HD3 LYS A 39 -7.219 1.109 10.895 1.00 40.14 H new ATOM 0 HE2 LYS A 39 -9.716 0.924 12.593 1.00 64.41 H new ATOM 0 HE3 LYS A 39 -8.515 -0.351 12.662 1.00 64.41 H new ATOM 0 HZ1 LYS A 39 -8.118 1.320 14.351 1.00 21.24 H new ATOM 0 HZ2 LYS A 39 -6.833 1.302 13.240 1.00 21.24 H new ATOM 0 HZ3 LYS A 39 -7.996 2.537 13.172 1.00 21.24 H new ATOM 640 N SER A 40 -10.939 2.530 6.544 1.00 74.21 N ATOM 641 CA SER A 40 -11.277 3.054 5.226 1.00 62.24 C ATOM 642 C SER A 40 -10.017 3.323 4.409 1.00 51.40 C ATOM 643 O SER A 40 -9.894 2.872 3.270 1.00 31.42 O ATOM 644 CB SER A 40 -12.096 4.339 5.360 1.00 44.14 C ATOM 645 OG SER A 40 -12.998 4.484 4.276 1.00 2.14 O ATOM 0 H SER A 40 -11.567 2.829 7.290 1.00 74.21 H new ATOM 0 HA SER A 40 -11.873 2.304 4.706 1.00 62.24 H new ATOM 0 HB2 SER A 40 -12.650 4.325 6.299 1.00 44.14 H new ATOM 0 HB3 SER A 40 -11.427 5.198 5.398 1.00 44.14 H new ATOM 0 HG SER A 40 -13.511 5.312 4.386 1.00 2.14 H new ATOM 651 N TRP A 41 -9.082 4.060 4.999 1.00 32.33 N ATOM 652 CA TRP A 41 -7.831 4.389 4.327 1.00 42.03 C ATOM 653 C TRP A 41 -6.759 3.348 4.631 1.00 11.13 C ATOM 654 O TRP A 41 -6.436 3.098 5.792 1.00 41.13 O ATOM 655 CB TRP A 41 -7.348 5.776 4.755 1.00 72.23 C ATOM 656 CG TRP A 41 -8.154 6.894 4.165 1.00 11.10 C ATOM 657 CD1 TRP A 41 -9.442 7.228 4.474 1.00 51.41 C ATOM 658 CD2 TRP A 41 -7.726 7.823 3.162 1.00 31.04 C ATOM 659 NE1 TRP A 41 -9.841 8.308 3.725 1.00 41.34 N ATOM 660 CE2 TRP A 41 -8.806 8.692 2.913 1.00 42.21 C ATOM 661 CE3 TRP A 41 -6.536 8.005 2.453 1.00 33.21 C ATOM 662 CZ2 TRP A 41 -8.728 9.726 1.983 1.00 32.24 C ATOM 663 CZ3 TRP A 41 -6.462 9.031 1.531 1.00 53.21 C ATOM 664 CH2 TRP A 41 -7.551 9.881 1.303 1.00 60.13 C ATOM 0 H TRP A 41 -9.167 4.441 5.941 1.00 32.33 H new ATOM 0 HA TRP A 41 -8.014 4.391 3.253 1.00 42.03 H new ATOM 0 HB2 TRP A 41 -7.384 5.846 5.842 1.00 72.23 H new ATOM 0 HB3 TRP A 41 -6.305 5.896 4.462 1.00 72.23 H new ATOM 0 HD1 TRP A 41 -10.057 6.718 5.201 1.00 51.41 H new ATOM 0 HE1 TRP A 41 -10.758 8.752 3.766 1.00 41.34 H new ATOM 0 HE3 TRP A 41 -5.690 7.356 2.623 1.00 33.21 H new ATOM 0 HZ2 TRP A 41 -9.567 10.382 1.805 1.00 32.24 H new ATOM 0 HZ3 TRP A 41 -5.548 9.180 0.976 1.00 53.21 H new ATOM 0 HH2 TRP A 41 -7.460 10.675 0.576 1.00 60.13 H new ATOM 675 N TRP A 42 -6.213 2.745 3.582 1.00 51.20 N ATOM 676 CA TRP A 42 -5.177 1.730 3.738 1.00 62.11 C ATOM 677 C TRP A 42 -3.825 2.373 4.028 1.00 34.45 C ATOM 678 O TRP A 42 -3.233 3.014 3.161 1.00 61.23 O ATOM 679 CB TRP A 42 -5.084 0.867 2.478 1.00 72.42 C ATOM 680 CG TRP A 42 -6.029 -0.296 2.484 1.00 30.24 C ATOM 681 CD1 TRP A 42 -7.208 -0.390 3.169 1.00 24.15 C ATOM 682 CD2 TRP A 42 -5.875 -1.530 1.775 1.00 44.13 C ATOM 683 NE1 TRP A 42 -7.795 -1.610 2.927 1.00 54.23 N ATOM 684 CE2 TRP A 42 -6.997 -2.327 2.074 1.00 74.14 C ATOM 685 CE3 TRP A 42 -4.898 -2.039 0.914 1.00 75.14 C ATOM 686 CZ2 TRP A 42 -7.166 -3.603 1.545 1.00 62.43 C ATOM 687 CZ3 TRP A 42 -5.067 -3.305 0.389 1.00 21.42 C ATOM 688 CH2 TRP A 42 -6.195 -4.075 0.704 1.00 13.32 C ATOM 0 H TRP A 42 -6.470 2.941 2.614 1.00 51.20 H new ATOM 0 HA TRP A 42 -5.448 1.098 4.584 1.00 62.11 H new ATOM 0 HB2 TRP A 42 -5.288 1.487 1.605 1.00 72.42 H new ATOM 0 HB3 TRP A 42 -4.064 0.497 2.374 1.00 72.42 H new ATOM 0 HD1 TRP A 42 -7.618 0.380 3.806 1.00 24.15 H new ATOM 0 HE1 TRP A 42 -8.681 -1.929 3.319 1.00 54.23 H new ATOM 0 HE3 TRP A 42 -4.026 -1.452 0.664 1.00 75.14 H new ATOM 0 HZ2 TRP A 42 -8.033 -4.200 1.789 1.00 62.43 H new ATOM 0 HZ3 TRP A 42 -4.317 -3.709 -0.276 1.00 21.42 H new ATOM 0 HH2 TRP A 42 -6.300 -5.060 0.275 1.00 13.32 H new ATOM 699 N ARG A 43 -3.343 2.197 5.254 1.00 71.01 N ATOM 700 CA ARG A 43 -2.060 2.761 5.659 1.00 24.32 C ATOM 701 C ARG A 43 -0.905 1.901 5.156 1.00 54.51 C ATOM 702 O ARG A 43 -0.857 0.698 5.411 1.00 11.34 O ATOM 703 CB ARG A 43 -1.992 2.886 7.182 1.00 70.31 C ATOM 704 CG ARG A 43 -0.600 3.198 7.706 1.00 71.31 C ATOM 705 CD ARG A 43 -0.516 3.009 9.212 1.00 74.03 C ATOM 706 NE ARG A 43 -0.324 4.276 9.913 1.00 73.40 N ATOM 707 CZ ARG A 43 -0.608 4.456 11.198 1.00 21.02 C ATOM 708 NH1 ARG A 43 -1.094 3.454 11.919 1.00 53.35 N ATOM 709 NH2 ARG A 43 -0.406 5.638 11.765 1.00 32.22 N ATOM 0 H ARG A 43 -3.821 1.669 5.984 1.00 71.01 H new ATOM 0 HA ARG A 43 -1.971 3.753 5.216 1.00 24.32 H new ATOM 0 HB2 ARG A 43 -2.677 3.670 7.505 1.00 70.31 H new ATOM 0 HB3 ARG A 43 -2.340 1.955 7.630 1.00 70.31 H new ATOM 0 HG2 ARG A 43 0.128 2.551 7.216 1.00 71.31 H new ATOM 0 HG3 ARG A 43 -0.336 4.225 7.452 1.00 71.31 H new ATOM 0 HD2 ARG A 43 -1.429 2.532 9.569 1.00 74.03 H new ATOM 0 HD3 ARG A 43 0.308 2.336 9.447 1.00 74.03 H new ATOM 0 HE ARG A 43 0.049 5.066 9.387 1.00 73.40 H new ATOM 0 HH11 ARG A 43 -1.250 2.543 11.487 1.00 53.35 H new ATOM 0 HH12 ARG A 43 -1.311 3.594 12.906 1.00 53.35 H new ATOM 0 HH21 ARG A 43 -0.032 6.411 11.214 1.00 32.22 H new ATOM 0 HH22 ARG A 43 -0.625 5.774 12.752 1.00 32.22 H new ATOM 723 N VAL A 44 0.024 2.526 4.441 1.00 61.44 N ATOM 724 CA VAL A 44 1.180 1.819 3.902 1.00 33.33 C ATOM 725 C VAL A 44 2.476 2.551 4.233 1.00 61.33 C ATOM 726 O VAL A 44 2.455 3.690 4.700 1.00 10.41 O ATOM 727 CB VAL A 44 1.074 1.651 2.375 1.00 63.13 C ATOM 728 CG1 VAL A 44 -0.247 0.994 2.000 1.00 41.14 C ATOM 729 CG2 VAL A 44 1.227 2.995 1.679 1.00 74.51 C ATOM 0 H VAL A 44 -0.001 3.522 4.221 1.00 61.44 H new ATOM 0 HA VAL A 44 1.193 0.834 4.368 1.00 33.33 H new ATOM 0 HB VAL A 44 1.883 1.001 2.042 1.00 63.13 H new ATOM 0 HG11 VAL A 44 -0.304 0.884 0.917 1.00 41.14 H new ATOM 0 HG12 VAL A 44 -0.311 0.012 2.469 1.00 41.14 H new ATOM 0 HG13 VAL A 44 -1.073 1.615 2.345 1.00 41.14 H new ATOM 0 HG21 VAL A 44 1.149 2.857 0.601 1.00 74.51 H new ATOM 0 HG22 VAL A 44 0.441 3.671 2.016 1.00 74.51 H new ATOM 0 HG23 VAL A 44 2.200 3.421 1.921 1.00 74.51 H new ATOM 739 N ARG A 45 3.602 1.889 3.988 1.00 64.31 N ATOM 740 CA ARG A 45 4.908 2.477 4.261 1.00 64.45 C ATOM 741 C ARG A 45 5.703 2.655 2.971 1.00 61.03 C ATOM 742 O ARG A 45 5.446 1.983 1.972 1.00 75.14 O ATOM 743 CB ARG A 45 5.691 1.600 5.238 1.00 22.31 C ATOM 744 CG ARG A 45 6.698 2.371 6.076 1.00 3.22 C ATOM 745 CD ARG A 45 7.654 1.435 6.799 1.00 44.21 C ATOM 746 NE ARG A 45 8.881 1.211 6.040 1.00 72.01 N ATOM 747 CZ ARG A 45 9.887 0.461 6.474 1.00 4.10 C ATOM 748 NH1 ARG A 45 9.812 -0.136 7.655 1.00 3.45 N ATOM 749 NH2 ARG A 45 10.972 0.305 5.725 1.00 63.51 N ATOM 0 H ARG A 45 3.636 0.946 3.601 1.00 64.31 H new ATOM 0 HA ARG A 45 4.751 3.458 4.710 1.00 64.45 H new ATOM 0 HB2 ARG A 45 4.990 1.095 5.902 1.00 22.31 H new ATOM 0 HB3 ARG A 45 6.215 0.825 4.678 1.00 22.31 H new ATOM 0 HG2 ARG A 45 7.264 3.047 5.435 1.00 3.22 H new ATOM 0 HG3 ARG A 45 6.171 2.988 6.804 1.00 3.22 H new ATOM 0 HD2 ARG A 45 7.903 1.854 7.774 1.00 44.21 H new ATOM 0 HD3 ARG A 45 7.160 0.480 6.979 1.00 44.21 H new ATOM 0 HE ARG A 45 8.970 1.655 5.126 1.00 72.01 H new ATOM 0 HH11 ARG A 45 8.980 -0.020 8.233 1.00 3.45 H new ATOM 0 HH12 ARG A 45 10.586 -0.712 7.986 1.00 3.45 H new ATOM 0 HH21 ARG A 45 11.033 0.762 4.815 1.00 63.51 H new ATOM 0 HH22 ARG A 45 11.744 -0.271 6.060 1.00 63.51 H new ATOM 763 N ASN A 46 6.671 3.566 3.000 1.00 42.13 N ATOM 764 CA ASN A 46 7.504 3.833 1.832 1.00 51.10 C ATOM 765 C ASN A 46 8.954 3.441 2.097 1.00 14.43 C ATOM 766 O ASN A 46 9.358 3.254 3.246 1.00 52.05 O ATOM 767 CB ASN A 46 7.425 5.313 1.452 1.00 13.31 C ATOM 768 CG ASN A 46 7.839 5.565 0.016 1.00 4.52 C ATOM 769 OD1 ASN A 46 8.964 5.256 -0.381 1.00 24.41 O ATOM 770 ND2 ASN A 46 6.931 6.128 -0.772 1.00 23.22 N ATOM 0 H ASN A 46 6.898 4.131 3.818 1.00 42.13 H new ATOM 0 HA ASN A 46 7.130 3.231 1.004 1.00 51.10 H new ATOM 0 HB2 ASN A 46 6.406 5.669 1.601 1.00 13.31 H new ATOM 0 HB3 ASN A 46 8.065 5.891 2.118 1.00 13.31 H new ATOM 0 HD21 ASN A 46 7.153 6.321 -1.749 1.00 23.22 H new ATOM 0 HD22 ASN A 46 6.012 6.367 -0.401 1.00 23.22 H new ATOM 777 N SER A 47 9.733 3.319 1.028 1.00 5.13 N ATOM 778 CA SER A 47 11.139 2.946 1.144 1.00 24.34 C ATOM 779 C SER A 47 11.900 3.955 1.998 1.00 21.53 C ATOM 780 O SER A 47 12.973 3.657 2.522 1.00 64.13 O ATOM 781 CB SER A 47 11.779 2.847 -0.242 1.00 74.43 C ATOM 782 OG SER A 47 11.925 4.129 -0.827 1.00 63.23 O ATOM 0 H SER A 47 9.415 3.473 0.071 1.00 5.13 H new ATOM 0 HA SER A 47 11.192 1.972 1.630 1.00 24.34 H new ATOM 0 HB2 SER A 47 12.754 2.366 -0.163 1.00 74.43 H new ATOM 0 HB3 SER A 47 11.165 2.217 -0.886 1.00 74.43 H new ATOM 0 HG SER A 47 11.080 4.620 -0.754 1.00 63.23 H new ATOM 788 N MET A 48 11.335 5.150 2.135 1.00 63.52 N ATOM 789 CA MET A 48 11.960 6.204 2.926 1.00 64.33 C ATOM 790 C MET A 48 11.662 6.018 4.410 1.00 34.42 C ATOM 791 O MET A 48 11.945 6.896 5.223 1.00 34.44 O ATOM 792 CB MET A 48 11.468 7.577 2.463 1.00 34.33 C ATOM 793 CG MET A 48 12.145 8.069 1.195 1.00 62.13 C ATOM 794 SD MET A 48 13.117 9.564 1.462 1.00 22.11 S ATOM 795 CE MET A 48 14.563 8.887 2.272 1.00 11.31 C ATOM 0 H MET A 48 10.446 5.413 1.709 1.00 63.52 H new ATOM 0 HA MET A 48 13.038 6.144 2.780 1.00 64.33 H new ATOM 0 HB2 MET A 48 10.392 7.531 2.296 1.00 34.33 H new ATOM 0 HB3 MET A 48 11.636 8.302 3.260 1.00 34.33 H new ATOM 0 HG2 MET A 48 12.793 7.284 0.806 1.00 62.13 H new ATOM 0 HG3 MET A 48 11.388 8.263 0.435 1.00 62.13 H new ATOM 0 HE1 MET A 48 15.261 9.692 2.502 1.00 11.31 H new ATOM 0 HE2 MET A 48 14.264 8.391 3.195 1.00 11.31 H new ATOM 0 HE3 MET A 48 15.045 8.166 1.612 1.00 11.31 H new ATOM 805 N ASN A 49 11.090 4.869 4.754 1.00 33.14 N ATOM 806 CA ASN A 49 10.754 4.568 6.142 1.00 51.23 C ATOM 807 C ASN A 49 9.526 5.357 6.587 1.00 13.41 C ATOM 808 O ASN A 49 9.032 5.183 7.701 1.00 1.33 O ATOM 809 CB ASN A 49 11.938 4.886 7.056 1.00 52.42 C ATOM 810 CG ASN A 49 11.589 5.909 8.120 1.00 32.10 C ATOM 811 OD1 ASN A 49 11.748 5.657 9.315 1.00 31.21 O ATOM 812 ND2 ASN A 49 11.110 7.071 7.690 1.00 2.14 N ATOM 0 H ASN A 49 10.849 4.131 4.092 1.00 33.14 H new ATOM 0 HA ASN A 49 10.526 3.504 6.212 1.00 51.23 H new ATOM 0 HB2 ASN A 49 12.280 3.969 7.536 1.00 52.42 H new ATOM 0 HB3 ASN A 49 12.767 5.259 6.455 1.00 52.42 H new ATOM 0 HD21 ASN A 49 10.857 7.798 8.360 1.00 2.14 H new ATOM 0 HD22 ASN A 49 10.995 7.237 6.690 1.00 2.14 H new ATOM 819 N LYS A 50 9.039 6.227 5.709 1.00 73.41 N ATOM 820 CA LYS A 50 7.868 7.043 6.010 1.00 63.12 C ATOM 821 C LYS A 50 6.588 6.221 5.896 1.00 21.20 C ATOM 822 O LYS A 50 6.592 5.118 5.348 1.00 64.23 O ATOM 823 CB LYS A 50 7.801 8.243 5.062 1.00 32.12 C ATOM 824 CG LYS A 50 9.117 8.991 4.935 1.00 61.54 C ATOM 825 CD LYS A 50 9.160 9.833 3.670 1.00 30.41 C ATOM 826 CE LYS A 50 9.933 11.125 3.887 1.00 65.52 C ATOM 827 NZ LYS A 50 10.352 11.742 2.598 1.00 3.51 N ATOM 0 H LYS A 50 9.437 6.385 4.783 1.00 73.41 H new ATOM 0 HA LYS A 50 7.959 7.401 7.035 1.00 63.12 H new ATOM 0 HB2 LYS A 50 7.491 7.899 4.075 1.00 32.12 H new ATOM 0 HB3 LYS A 50 7.034 8.932 5.415 1.00 32.12 H new ATOM 0 HG2 LYS A 50 9.257 9.632 5.805 1.00 61.54 H new ATOM 0 HG3 LYS A 50 9.942 8.279 4.927 1.00 61.54 H new ATOM 0 HD2 LYS A 50 9.624 9.261 2.866 1.00 30.41 H new ATOM 0 HD3 LYS A 50 8.144 10.065 3.351 1.00 30.41 H new ATOM 0 HE2 LYS A 50 9.315 11.830 4.443 1.00 65.52 H new ATOM 0 HE3 LYS A 50 10.814 10.924 4.497 1.00 65.52 H new ATOM 0 HZ1 LYS A 50 10.644 12.726 2.763 1.00 3.51 H new ATOM 0 HZ2 LYS A 50 11.149 11.206 2.200 1.00 3.51 H new ATOM 0 HZ3 LYS A 50 9.555 11.725 1.930 1.00 3.51 H new ATOM 841 N THR A 51 5.492 6.764 6.417 1.00 45.44 N ATOM 842 CA THR A 51 4.205 6.082 6.373 1.00 15.50 C ATOM 843 C THR A 51 3.060 7.076 6.223 1.00 33.01 C ATOM 844 O THR A 51 3.152 8.216 6.676 1.00 72.31 O ATOM 845 CB THR A 51 3.975 5.237 7.641 1.00 55.40 C ATOM 846 OG1 THR A 51 5.230 4.814 8.183 1.00 51.45 O ATOM 847 CG2 THR A 51 3.114 4.022 7.332 1.00 10.31 C ATOM 0 H THR A 51 5.470 7.675 6.875 1.00 45.44 H new ATOM 0 HA THR A 51 4.225 5.424 5.505 1.00 15.50 H new ATOM 0 HB THR A 51 3.455 5.855 8.373 1.00 55.40 H new ATOM 0 HG1 THR A 51 5.074 4.279 8.989 1.00 51.45 H new ATOM 0 HG21 THR A 51 2.965 3.441 8.242 1.00 10.31 H new ATOM 0 HG22 THR A 51 2.148 4.349 6.948 1.00 10.31 H new ATOM 0 HG23 THR A 51 3.611 3.404 6.584 1.00 10.31 H new ATOM 855 N GLY A 52 1.980 6.636 5.585 1.00 40.05 N ATOM 856 CA GLY A 52 0.832 7.501 5.387 1.00 34.30 C ATOM 857 C GLY A 52 -0.396 6.739 4.931 1.00 21.40 C ATOM 858 O GLY A 52 -0.291 5.616 4.437 1.00 71.00 O ATOM 0 H GLY A 52 1.880 5.696 5.202 1.00 40.05 H new ATOM 0 HA2 GLY A 52 0.608 8.021 6.318 1.00 34.30 H new ATOM 0 HA3 GLY A 52 1.078 8.263 4.648 1.00 34.30 H new ATOM 862 N PHE A 53 -1.565 7.350 5.095 1.00 22.43 N ATOM 863 CA PHE A 53 -2.819 6.719 4.698 1.00 71.22 C ATOM 864 C PHE A 53 -3.110 6.971 3.221 1.00 2.04 C ATOM 865 O PHE A 53 -2.952 8.087 2.726 1.00 42.22 O ATOM 866 CB PHE A 53 -3.972 7.247 5.553 1.00 34.41 C ATOM 867 CG PHE A 53 -4.182 6.472 6.822 1.00 35.33 C ATOM 868 CD1 PHE A 53 -4.719 5.196 6.789 1.00 31.40 C ATOM 869 CD2 PHE A 53 -3.841 7.019 8.049 1.00 42.43 C ATOM 870 CE1 PHE A 53 -4.914 4.481 7.956 1.00 65.20 C ATOM 871 CE2 PHE A 53 -4.031 6.309 9.218 1.00 72.50 C ATOM 872 CZ PHE A 53 -4.568 5.037 9.172 1.00 64.43 C ATOM 0 H PHE A 53 -1.670 8.280 5.500 1.00 22.43 H new ATOM 0 HA PHE A 53 -2.722 5.645 4.854 1.00 71.22 H new ATOM 0 HB2 PHE A 53 -3.781 8.291 5.802 1.00 34.41 H new ATOM 0 HB3 PHE A 53 -4.890 7.222 4.966 1.00 34.41 H new ATOM 0 HD1 PHE A 53 -4.988 4.754 5.841 1.00 31.40 H new ATOM 0 HD2 PHE A 53 -3.421 8.013 8.091 1.00 42.43 H new ATOM 0 HE1 PHE A 53 -5.337 3.488 7.917 1.00 65.20 H new ATOM 0 HE2 PHE A 53 -3.760 6.748 10.167 1.00 72.50 H new ATOM 0 HZ PHE A 53 -4.717 4.479 10.085 1.00 64.43 H new ATOM 882 N VAL A 54 -3.535 5.923 2.521 1.00 33.34 N ATOM 883 CA VAL A 54 -3.848 6.029 1.102 1.00 21.52 C ATOM 884 C VAL A 54 -5.013 5.118 0.726 1.00 14.51 C ATOM 885 O VAL A 54 -5.238 4.073 1.337 1.00 15.01 O ATOM 886 CB VAL A 54 -2.631 5.671 0.230 1.00 1.12 C ATOM 887 CG1 VAL A 54 -1.430 6.521 0.615 1.00 1.31 C ATOM 888 CG2 VAL A 54 -2.306 4.190 0.351 1.00 1.13 C ATOM 0 H VAL A 54 -3.670 4.992 2.914 1.00 33.34 H new ATOM 0 HA VAL A 54 -4.126 7.066 0.917 1.00 21.52 H new ATOM 0 HB VAL A 54 -2.877 5.882 -0.811 1.00 1.12 H new ATOM 0 HG11 VAL A 54 -0.579 6.254 -0.012 1.00 1.31 H new ATOM 0 HG12 VAL A 54 -1.669 7.575 0.472 1.00 1.31 H new ATOM 0 HG13 VAL A 54 -1.179 6.344 1.661 1.00 1.31 H new ATOM 0 HG21 VAL A 54 -1.443 3.955 -0.272 1.00 1.13 H new ATOM 0 HG22 VAL A 54 -2.079 3.951 1.390 1.00 1.13 H new ATOM 0 HG23 VAL A 54 -3.162 3.601 0.022 1.00 1.13 H new ATOM 898 N PRO A 55 -5.773 5.523 -0.302 1.00 25.02 N ATOM 899 CA PRO A 55 -6.927 4.757 -0.783 1.00 72.12 C ATOM 900 C PRO A 55 -6.517 3.459 -1.469 1.00 1.32 C ATOM 901 O PRO A 55 -5.643 3.454 -2.336 1.00 31.43 O ATOM 902 CB PRO A 55 -7.589 5.706 -1.785 1.00 11.44 C ATOM 903 CG PRO A 55 -6.488 6.594 -2.250 1.00 52.23 C ATOM 904 CD PRO A 55 -5.564 6.758 -1.075 1.00 62.05 C ATOM 0 HA PRO A 55 -7.582 4.451 0.033 1.00 72.12 H new ATOM 0 HB2 PRO A 55 -8.033 5.158 -2.616 1.00 11.44 H new ATOM 0 HB3 PRO A 55 -8.390 6.279 -1.318 1.00 11.44 H new ATOM 0 HG2 PRO A 55 -5.965 6.155 -3.099 1.00 52.23 H new ATOM 0 HG3 PRO A 55 -6.876 7.558 -2.579 1.00 52.23 H new ATOM 0 HD2 PRO A 55 -4.526 6.863 -1.391 1.00 62.05 H new ATOM 0 HD3 PRO A 55 -5.810 7.644 -0.491 1.00 62.05 H new ATOM 912 N SER A 56 -7.153 2.361 -1.076 1.00 11.43 N ATOM 913 CA SER A 56 -6.850 1.055 -1.651 1.00 60.43 C ATOM 914 C SER A 56 -7.162 1.035 -3.144 1.00 3.30 C ATOM 915 O SER A 56 -6.807 0.092 -3.851 1.00 40.43 O ATOM 916 CB SER A 56 -7.649 -0.038 -0.937 1.00 11.50 C ATOM 917 OG SER A 56 -9.018 0.014 -1.297 1.00 3.35 O ATOM 0 H SER A 56 -7.881 2.349 -0.362 1.00 11.43 H new ATOM 0 HA SER A 56 -5.785 0.863 -1.516 1.00 60.43 H new ATOM 0 HB2 SER A 56 -7.240 -1.016 -1.190 1.00 11.50 H new ATOM 0 HB3 SER A 56 -7.549 0.080 0.142 1.00 11.50 H new ATOM 0 HG SER A 56 -9.506 -0.695 -0.829 1.00 3.35 H new ATOM 923 N ASN A 57 -7.829 2.082 -3.618 1.00 1.14 N ATOM 924 CA ASN A 57 -8.190 2.186 -5.027 1.00 21.45 C ATOM 925 C ASN A 57 -6.954 2.426 -5.888 1.00 62.43 C ATOM 926 O ASN A 57 -6.971 2.188 -7.096 1.00 3.11 O ATOM 927 CB ASN A 57 -9.200 3.316 -5.235 1.00 33.00 C ATOM 928 CG ASN A 57 -10.329 2.919 -6.166 1.00 2.11 C ATOM 929 OD1 ASN A 57 -10.324 1.828 -6.735 1.00 25.34 O ATOM 930 ND2 ASN A 57 -11.303 3.807 -6.325 1.00 24.24 N ATOM 0 H ASN A 57 -8.131 2.871 -3.046 1.00 1.14 H new ATOM 0 HA ASN A 57 -8.645 1.243 -5.331 1.00 21.45 H new ATOM 0 HB2 ASN A 57 -9.615 3.611 -4.271 1.00 33.00 H new ATOM 0 HB3 ASN A 57 -8.687 4.188 -5.642 1.00 33.00 H new ATOM 0 HD21 ASN A 57 -12.089 3.597 -6.940 1.00 24.24 H new ATOM 0 HD22 ASN A 57 -11.265 4.699 -5.832 1.00 24.24 H new ATOM 937 N TYR A 58 -5.885 2.901 -5.260 1.00 3.24 N ATOM 938 CA TYR A 58 -4.641 3.175 -5.969 1.00 54.34 C ATOM 939 C TYR A 58 -3.626 2.059 -5.741 1.00 62.52 C ATOM 940 O TYR A 58 -2.767 1.805 -6.586 1.00 0.04 O ATOM 941 CB TYR A 58 -4.055 4.513 -5.512 1.00 60.21 C ATOM 942 CG TYR A 58 -4.762 5.715 -6.097 1.00 75.50 C ATOM 943 CD1 TYR A 58 -6.060 6.034 -5.718 1.00 35.25 C ATOM 944 CD2 TYR A 58 -4.133 6.532 -7.027 1.00 40.03 C ATOM 945 CE1 TYR A 58 -6.711 7.131 -6.249 1.00 24.12 C ATOM 946 CE2 TYR A 58 -4.775 7.631 -7.564 1.00 51.15 C ATOM 947 CZ TYR A 58 -6.064 7.926 -7.173 1.00 15.54 C ATOM 948 OH TYR A 58 -6.708 9.020 -7.703 1.00 53.24 O ATOM 0 H TYR A 58 -5.855 3.104 -4.261 1.00 3.24 H new ATOM 0 HA TYR A 58 -4.863 3.227 -7.035 1.00 54.34 H new ATOM 0 HB2 TYR A 58 -4.102 4.568 -4.424 1.00 60.21 H new ATOM 0 HB3 TYR A 58 -3.001 4.552 -5.788 1.00 60.21 H new ATOM 0 HD1 TYR A 58 -6.569 5.413 -4.995 1.00 35.25 H new ATOM 0 HD2 TYR A 58 -3.124 6.304 -7.336 1.00 40.03 H new ATOM 0 HE1 TYR A 58 -7.720 7.365 -5.943 1.00 24.12 H new ATOM 0 HE2 TYR A 58 -4.270 8.256 -8.286 1.00 51.15 H new ATOM 0 HH TYR A 58 -6.114 9.474 -8.337 1.00 53.24 H new ATOM 958 N VAL A 59 -3.732 1.396 -4.595 1.00 71.54 N ATOM 959 CA VAL A 59 -2.826 0.306 -4.256 1.00 24.24 C ATOM 960 C VAL A 59 -3.553 -1.034 -4.258 1.00 33.44 C ATOM 961 O VAL A 59 -4.769 -1.091 -4.437 1.00 34.22 O ATOM 962 CB VAL A 59 -2.177 0.523 -2.875 1.00 63.33 C ATOM 963 CG1 VAL A 59 -1.516 1.891 -2.806 1.00 22.10 C ATOM 964 CG2 VAL A 59 -3.211 0.364 -1.770 1.00 62.15 C ATOM 0 H VAL A 59 -4.437 1.595 -3.885 1.00 71.54 H new ATOM 0 HA VAL A 59 -2.047 0.295 -5.018 1.00 24.24 H new ATOM 0 HB VAL A 59 -1.406 -0.234 -2.731 1.00 63.33 H new ATOM 0 HG11 VAL A 59 -1.063 2.027 -1.824 1.00 22.10 H new ATOM 0 HG12 VAL A 59 -0.746 1.962 -3.574 1.00 22.10 H new ATOM 0 HG13 VAL A 59 -2.265 2.666 -2.971 1.00 22.10 H new ATOM 0 HG21 VAL A 59 -2.736 0.520 -0.802 1.00 62.15 H new ATOM 0 HG22 VAL A 59 -4.006 1.097 -1.907 1.00 62.15 H new ATOM 0 HG23 VAL A 59 -3.633 -0.640 -1.809 1.00 62.15 H new ATOM 974 N GLU A 60 -2.801 -2.111 -4.056 1.00 41.54 N ATOM 975 CA GLU A 60 -3.374 -3.451 -4.034 1.00 63.44 C ATOM 976 C GLU A 60 -2.404 -4.448 -3.408 1.00 24.52 C ATOM 977 O GLU A 60 -1.231 -4.504 -3.777 1.00 21.05 O ATOM 978 CB GLU A 60 -3.737 -3.898 -5.453 1.00 75.23 C ATOM 979 CG GLU A 60 -5.059 -4.642 -5.537 1.00 65.21 C ATOM 980 CD GLU A 60 -6.016 -4.020 -6.536 1.00 21.11 C ATOM 981 OE1 GLU A 60 -6.347 -4.691 -7.536 1.00 70.10 O ATOM 982 OE2 GLU A 60 -6.434 -2.864 -6.318 1.00 40.45 O ATOM 0 H GLU A 60 -1.793 -2.081 -3.905 1.00 41.54 H new ATOM 0 HA GLU A 60 -4.279 -3.421 -3.427 1.00 63.44 H new ATOM 0 HB2 GLU A 60 -3.781 -3.022 -6.101 1.00 75.23 H new ATOM 0 HB3 GLU A 60 -2.944 -4.539 -5.837 1.00 75.23 H new ATOM 0 HG2 GLU A 60 -4.871 -5.679 -5.816 1.00 65.21 H new ATOM 0 HG3 GLU A 60 -5.526 -4.657 -4.552 1.00 65.21 H new ATOM 990 N ARG A 61 -2.903 -5.234 -2.459 1.00 34.15 N ATOM 991 CA ARG A 61 -2.082 -6.228 -1.779 1.00 42.44 C ATOM 992 C ARG A 61 -1.663 -7.336 -2.741 1.00 23.45 C ATOM 993 O ARG A 61 -2.429 -7.731 -3.621 1.00 3.43 O ATOM 994 CB ARG A 61 -2.842 -6.826 -0.594 1.00 42.00 C ATOM 995 CG ARG A 61 -4.076 -7.615 -0.998 1.00 64.14 C ATOM 996 CD ARG A 61 -4.889 -8.039 0.216 1.00 65.12 C ATOM 997 NE ARG A 61 -4.339 -9.232 0.854 1.00 40.45 N ATOM 998 CZ ARG A 61 -4.971 -9.918 1.798 1.00 35.24 C ATOM 999 NH1 ARG A 61 -6.170 -9.532 2.212 1.00 52.25 N ATOM 1000 NH2 ARG A 61 -4.405 -10.993 2.331 1.00 20.54 N ATOM 0 H ARG A 61 -3.873 -5.201 -2.144 1.00 34.15 H new ATOM 0 HA ARG A 61 -1.184 -5.731 -1.411 1.00 42.44 H new ATOM 0 HB2 ARG A 61 -2.171 -7.478 -0.035 1.00 42.00 H new ATOM 0 HB3 ARG A 61 -3.139 -6.022 0.079 1.00 42.00 H new ATOM 0 HG2 ARG A 61 -4.696 -7.009 -1.659 1.00 64.14 H new ATOM 0 HG3 ARG A 61 -3.776 -8.498 -1.563 1.00 64.14 H new ATOM 0 HD2 ARG A 61 -4.916 -7.222 0.937 1.00 65.12 H new ATOM 0 HD3 ARG A 61 -5.918 -8.232 -0.086 1.00 65.12 H new ATOM 0 HE ARG A 61 -3.418 -9.556 0.558 1.00 40.45 H new ATOM 0 HH11 ARG A 61 -6.609 -8.706 1.805 1.00 52.25 H new ATOM 0 HH12 ARG A 61 -6.654 -10.061 2.938 1.00 52.25 H new ATOM 0 HH21 ARG A 61 -3.483 -11.293 2.015 1.00 20.54 H new ATOM 0 HH22 ARG A 61 -4.892 -11.519 3.056 1.00 20.54 H new