USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 367 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 25 TYR OH : rot 15:sc= -1.38! USER MOD Set 1.2: A 45 TYR OH : rot -55:sc= 1.41 USER MOD Set 2.1: A 30 LYS NZ :NH3+ -165:sc= 1.3 (180deg=0) USER MOD Set 2.2: A 31 SER OG : rot -129:sc= 1.02 USER MOD Single : A 8 THR OG1 : rot -92:sc= 0.681 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -162:sc= 1.02 (180deg=0.654) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 180:sc=-0.00219 USER MOD Single : A 32 THR OG1 : rot -100:sc= 0.216 USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 HIS : no HD1:sc= -0.342 X(o=-0.34,f=-0.034) USER MOD Single : A 57 LYS NZ :NH3+ -159:sc= 1.29 (180deg=0.154) USER MOD ----------------------------------------------------------------- ATOM 106 N THR A 8 5.460 -1.655 -7.635 1.00 0.00 N ATOM 107 CA THR A 8 5.300 -3.017 -7.212 1.00 0.00 C ATOM 108 C THR A 8 6.480 -3.484 -6.327 1.00 0.00 C ATOM 109 O THR A 8 7.652 -3.169 -6.606 1.00 0.00 O ATOM 110 CB THR A 8 5.244 -3.883 -8.470 1.00 0.00 C ATOM 111 OG1 THR A 8 4.396 -3.223 -9.438 1.00 0.00 O ATOM 112 CG2 THR A 8 4.658 -5.233 -8.152 1.00 0.00 C ATOM 0 HA THR A 8 4.390 -3.105 -6.619 1.00 0.00 H new ATOM 0 HB THR A 8 6.252 -4.019 -8.862 1.00 0.00 H new ATOM 0 HG1 THR A 8 3.474 -3.539 -9.334 1.00 0.00 H new ATOM 0 HG21 THR A 8 4.625 -5.838 -9.058 1.00 0.00 H new ATOM 0 HG22 THR A 8 5.276 -5.731 -7.405 1.00 0.00 H new ATOM 0 HG23 THR A 8 3.648 -5.108 -7.762 1.00 0.00 H new ATOM 120 N GLY A 9 6.165 -4.189 -5.256 1.00 0.00 N ATOM 121 CA GLY A 9 7.199 -4.730 -4.392 1.00 0.00 C ATOM 122 C GLY A 9 7.377 -3.925 -3.130 1.00 0.00 C ATOM 123 O GLY A 9 7.998 -4.384 -2.159 1.00 0.00 O ATOM 0 H GLY A 9 5.210 -4.399 -4.965 1.00 0.00 H new ATOM 0 HA2 GLY A 9 6.948 -5.758 -4.131 1.00 0.00 H new ATOM 0 HA3 GLY A 9 8.143 -4.760 -4.936 1.00 0.00 H new ATOM 127 N THR A 10 6.847 -2.740 -3.134 1.00 0.00 N ATOM 128 CA THR A 10 6.943 -1.866 -2.002 1.00 0.00 C ATOM 129 C THR A 10 5.848 -2.230 -1.002 1.00 0.00 C ATOM 130 O THR A 10 4.680 -2.400 -1.390 1.00 0.00 O ATOM 131 CB THR A 10 6.750 -0.410 -2.459 1.00 0.00 C ATOM 132 OG1 THR A 10 7.509 -0.196 -3.661 1.00 0.00 O ATOM 133 CG2 THR A 10 7.242 0.562 -1.393 1.00 0.00 C ATOM 0 H THR A 10 6.334 -2.349 -3.924 1.00 0.00 H new ATOM 0 HA THR A 10 7.923 -1.972 -1.537 1.00 0.00 H new ATOM 0 HB THR A 10 5.688 -0.236 -2.633 1.00 0.00 H new ATOM 0 HG1 THR A 10 7.391 0.729 -3.962 1.00 0.00 H new ATOM 0 HG21 THR A 10 7.095 1.585 -1.738 1.00 0.00 H new ATOM 0 HG22 THR A 10 6.681 0.406 -0.472 1.00 0.00 H new ATOM 0 HG23 THR A 10 8.302 0.391 -1.206 1.00 0.00 H new ATOM 141 N LYS A 11 6.208 -2.390 0.245 1.00 0.00 N ATOM 142 CA LYS A 11 5.238 -2.677 1.254 1.00 0.00 C ATOM 143 C LYS A 11 5.104 -1.488 2.171 1.00 0.00 C ATOM 144 O LYS A 11 6.028 -1.097 2.886 1.00 0.00 O ATOM 145 CB LYS A 11 5.469 -4.045 1.949 1.00 0.00 C ATOM 146 CG LYS A 11 6.761 -4.231 2.746 1.00 0.00 C ATOM 147 CD LYS A 11 6.607 -3.878 4.228 1.00 0.00 C ATOM 148 CE LYS A 11 5.505 -4.706 4.884 1.00 0.00 C ATOM 149 NZ LYS A 11 5.605 -4.718 6.356 1.00 0.00 N ATOM 0 H LYS A 11 7.169 -2.325 0.581 1.00 0.00 H new ATOM 0 HA LYS A 11 4.261 -2.820 0.791 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.631 -4.224 2.623 1.00 0.00 H new ATOM 0 HB3 LYS A 11 5.433 -4.820 1.183 1.00 0.00 H new ATOM 0 HG2 LYS A 11 7.090 -5.266 2.657 1.00 0.00 H new ATOM 0 HG3 LYS A 11 7.543 -3.610 2.310 1.00 0.00 H new ATOM 0 HD2 LYS A 11 7.551 -4.050 4.745 1.00 0.00 H new ATOM 0 HD3 LYS A 11 6.377 -2.817 4.329 1.00 0.00 H new ATOM 0 HE2 LYS A 11 4.533 -4.307 4.593 1.00 0.00 H new ATOM 0 HE3 LYS A 11 5.554 -5.729 4.512 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 5.050 -5.511 6.735 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 6.601 -4.828 6.635 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 5.235 -3.824 6.736 1.00 0.00 H new ATOM 163 N VAL A 12 3.971 -0.906 2.097 1.00 0.00 N ATOM 164 CA VAL A 12 3.686 0.358 2.700 1.00 0.00 C ATOM 165 C VAL A 12 2.612 0.210 3.750 1.00 0.00 C ATOM 166 O VAL A 12 2.101 -0.884 3.977 1.00 0.00 O ATOM 167 CB VAL A 12 3.149 1.315 1.600 1.00 0.00 C ATOM 168 CG1 VAL A 12 4.188 1.530 0.519 1.00 0.00 C ATOM 169 CG2 VAL A 12 1.873 0.747 0.972 1.00 0.00 C ATOM 0 H VAL A 12 3.176 -1.304 1.597 1.00 0.00 H new ATOM 0 HA VAL A 12 4.595 0.746 3.160 1.00 0.00 H new ATOM 0 HB VAL A 12 2.924 2.272 2.071 1.00 0.00 H new ATOM 0 HG11 VAL A 12 3.789 2.203 -0.240 1.00 0.00 H new ATOM 0 HG12 VAL A 12 5.084 1.968 0.958 1.00 0.00 H new ATOM 0 HG13 VAL A 12 4.439 0.574 0.060 1.00 0.00 H new ATOM 0 HG21 VAL A 12 1.510 1.430 0.204 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.089 -0.223 0.523 1.00 0.00 H new ATOM 0 HG23 VAL A 12 1.110 0.629 1.742 1.00 0.00 H new ATOM 179 N LYS A 13 2.266 1.305 4.364 1.00 0.00 N ATOM 180 CA LYS A 13 1.138 1.343 5.240 1.00 0.00 C ATOM 181 C LYS A 13 0.071 2.108 4.556 1.00 0.00 C ATOM 182 O LYS A 13 0.340 3.111 3.894 1.00 0.00 O ATOM 183 CB LYS A 13 1.434 1.946 6.624 1.00 0.00 C ATOM 184 CG LYS A 13 2.136 0.998 7.579 1.00 0.00 C ATOM 185 CD LYS A 13 2.374 1.611 8.957 1.00 0.00 C ATOM 186 CE LYS A 13 3.245 2.846 8.883 1.00 0.00 C ATOM 187 NZ LYS A 13 3.602 3.363 10.230 1.00 0.00 N ATOM 0 H LYS A 13 2.759 2.193 4.270 1.00 0.00 H new ATOM 0 HA LYS A 13 0.834 0.316 5.444 1.00 0.00 H new ATOM 0 HB2 LYS A 13 2.050 2.836 6.496 1.00 0.00 H new ATOM 0 HB3 LYS A 13 0.496 2.269 7.075 1.00 0.00 H new ATOM 0 HG2 LYS A 13 1.539 0.092 7.688 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.092 0.700 7.149 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.417 1.869 9.410 1.00 0.00 H new ATOM 0 HD3 LYS A 13 2.845 0.873 9.606 1.00 0.00 H new ATOM 0 HE2 LYS A 13 4.156 2.613 8.332 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.724 3.623 8.324 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 4.199 4.209 10.130 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 2.735 3.610 10.748 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 4.123 2.632 10.756 1.00 0.00 H new ATOM 201 N VAL A 14 -1.097 1.608 4.645 1.00 0.00 N ATOM 202 CA VAL A 14 -2.226 2.196 4.035 1.00 0.00 C ATOM 203 C VAL A 14 -3.178 2.663 5.113 1.00 0.00 C ATOM 204 O VAL A 14 -3.424 1.948 6.095 1.00 0.00 O ATOM 205 CB VAL A 14 -2.922 1.188 3.080 1.00 0.00 C ATOM 206 CG1 VAL A 14 -4.184 1.773 2.494 1.00 0.00 C ATOM 207 CG2 VAL A 14 -1.974 0.770 1.958 1.00 0.00 C ATOM 0 H VAL A 14 -1.304 0.752 5.159 1.00 0.00 H new ATOM 0 HA VAL A 14 -1.912 3.051 3.436 1.00 0.00 H new ATOM 0 HB VAL A 14 -3.190 0.309 3.666 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -4.649 1.044 1.830 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -4.876 2.024 3.298 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -3.940 2.674 1.930 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.479 0.064 1.299 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -1.676 1.649 1.387 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -1.089 0.298 2.386 1.00 0.00 H new ATOM 217 N LYS A 15 -3.665 3.852 4.944 1.00 0.00 N ATOM 218 CA LYS A 15 -4.588 4.460 5.848 1.00 0.00 C ATOM 219 C LYS A 15 -5.918 4.479 5.175 1.00 0.00 C ATOM 220 O LYS A 15 -6.138 5.252 4.275 1.00 0.00 O ATOM 221 CB LYS A 15 -4.168 5.894 6.059 1.00 0.00 C ATOM 222 CG LYS A 15 -4.902 6.639 7.177 1.00 0.00 C ATOM 223 CD LYS A 15 -4.479 8.108 7.229 1.00 0.00 C ATOM 224 CE LYS A 15 -2.967 8.263 7.400 1.00 0.00 C ATOM 225 NZ LYS A 15 -2.548 9.676 7.397 1.00 0.00 N ATOM 0 H LYS A 15 -3.424 4.444 4.149 1.00 0.00 H new ATOM 0 HA LYS A 15 -4.621 3.921 6.795 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -3.100 5.913 6.274 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -4.315 6.438 5.126 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -5.978 6.573 7.017 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -4.692 6.163 8.135 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -4.793 8.608 6.313 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -4.990 8.603 8.055 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -2.659 7.797 8.336 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.456 7.733 6.596 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -1.516 9.732 7.515 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -2.817 10.116 6.494 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -3.014 10.178 8.179 1.00 0.00 H new ATOM 239 N TYR A 16 -6.777 3.633 5.570 1.00 0.00 N ATOM 240 CA TYR A 16 -8.058 3.576 4.989 1.00 0.00 C ATOM 241 C TYR A 16 -9.009 4.100 6.013 1.00 0.00 C ATOM 242 O TYR A 16 -9.266 3.442 6.998 1.00 0.00 O ATOM 243 CB TYR A 16 -8.393 2.127 4.633 1.00 0.00 C ATOM 244 CG TYR A 16 -9.503 1.968 3.622 1.00 0.00 C ATOM 245 CD1 TYR A 16 -10.825 2.193 3.959 1.00 0.00 C ATOM 246 CD2 TYR A 16 -9.212 1.574 2.327 1.00 0.00 C ATOM 247 CE1 TYR A 16 -11.836 2.036 3.031 1.00 0.00 C ATOM 248 CE2 TYR A 16 -10.214 1.412 1.381 1.00 0.00 C ATOM 249 CZ TYR A 16 -11.528 1.648 1.746 1.00 0.00 C ATOM 250 OH TYR A 16 -12.540 1.491 0.823 1.00 0.00 O ATOM 0 H TYR A 16 -6.614 2.952 6.312 1.00 0.00 H new ATOM 0 HA TYR A 16 -8.115 4.164 4.073 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -7.495 1.645 4.246 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -8.671 1.598 5.544 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -11.071 2.497 4.966 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -8.185 1.389 2.048 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -12.863 2.217 3.312 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -9.972 1.106 0.374 1.00 0.00 H new ATOM 0 HH TYR A 16 -12.159 1.215 -0.037 1.00 0.00 H new ATOM 351 N LYS A 23 -8.763 1.912 9.246 1.00 0.00 N ATOM 352 CA LYS A 23 -7.794 0.911 9.524 1.00 0.00 C ATOM 353 C LYS A 23 -6.462 1.243 8.867 1.00 0.00 C ATOM 354 O LYS A 23 -6.418 1.683 7.709 1.00 0.00 O ATOM 355 CB LYS A 23 -8.351 -0.423 9.031 1.00 0.00 C ATOM 356 CG LYS A 23 -8.955 -0.348 7.642 1.00 0.00 C ATOM 357 CD LYS A 23 -9.769 -1.572 7.351 1.00 0.00 C ATOM 358 CE LYS A 23 -10.431 -1.481 5.981 1.00 0.00 C ATOM 359 NZ LYS A 23 -11.247 -2.672 5.671 1.00 0.00 N ATOM 0 HA LYS A 23 -7.601 0.855 10.595 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -7.552 -1.164 9.032 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -9.110 -0.772 9.731 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -9.582 0.540 7.560 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -8.162 -0.248 6.900 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -9.131 -2.455 7.391 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -10.532 -1.695 8.119 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -11.061 -0.592 5.943 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -9.663 -1.361 5.217 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -11.676 -2.563 4.730 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -10.643 -3.519 5.680 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -11.997 -2.774 6.384 1.00 0.00 H new ATOM 373 N ILE A 24 -5.399 1.109 9.625 1.00 0.00 N ATOM 374 CA ILE A 24 -4.054 1.292 9.122 1.00 0.00 C ATOM 375 C ILE A 24 -3.392 -0.068 9.108 1.00 0.00 C ATOM 376 O ILE A 24 -3.310 -0.752 10.139 1.00 0.00 O ATOM 377 CB ILE A 24 -3.168 2.319 9.940 1.00 0.00 C ATOM 378 CG1 ILE A 24 -3.678 3.788 9.814 1.00 0.00 C ATOM 379 CG2 ILE A 24 -1.696 2.248 9.497 1.00 0.00 C ATOM 380 CD1 ILE A 24 -5.002 4.091 10.503 1.00 0.00 C ATOM 0 H ILE A 24 -5.441 0.868 10.615 1.00 0.00 H new ATOM 0 HA ILE A 24 -4.133 1.731 8.127 1.00 0.00 H new ATOM 0 HB ILE A 24 -3.251 2.027 10.987 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -2.917 4.453 10.222 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -3.777 4.029 8.756 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -1.108 2.962 10.073 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -1.313 1.242 9.667 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -1.623 2.489 8.437 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -5.260 5.139 10.351 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -5.784 3.460 10.081 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -4.911 3.891 11.571 1.00 0.00 H new ATOM 392 N TYR A 25 -2.954 -0.453 7.965 1.00 0.00 N ATOM 393 CA TYR A 25 -2.384 -1.757 7.734 1.00 0.00 C ATOM 394 C TYR A 25 -1.247 -1.690 6.755 1.00 0.00 C ATOM 395 O TYR A 25 -1.074 -0.681 6.083 1.00 0.00 O ATOM 396 CB TYR A 25 -3.450 -2.808 7.314 1.00 0.00 C ATOM 397 CG TYR A 25 -4.611 -2.325 6.429 1.00 0.00 C ATOM 398 CD1 TYR A 25 -4.499 -1.247 5.538 1.00 0.00 C ATOM 399 CD2 TYR A 25 -5.828 -2.973 6.500 1.00 0.00 C ATOM 400 CE1 TYR A 25 -5.577 -0.850 4.764 1.00 0.00 C ATOM 401 CE2 TYR A 25 -6.893 -2.583 5.731 1.00 0.00 C ATOM 402 CZ TYR A 25 -6.765 -1.523 4.869 1.00 0.00 C ATOM 403 OH TYR A 25 -7.836 -1.142 4.103 1.00 0.00 O ATOM 0 H TYR A 25 -2.977 0.136 7.133 1.00 0.00 H new ATOM 0 HA TYR A 25 -1.979 -2.098 8.687 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -2.939 -3.614 6.788 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -3.875 -3.238 8.221 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -3.560 -0.720 5.455 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -5.943 -3.806 7.177 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -5.481 -0.017 4.084 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -7.833 -3.110 5.803 1.00 0.00 H new ATOM 0 HH TYR A 25 -7.530 -0.552 3.383 1.00 0.00 H new ATOM 413 N GLU A 26 -0.489 -2.749 6.672 1.00 0.00 N ATOM 414 CA GLU A 26 0.651 -2.809 5.802 1.00 0.00 C ATOM 415 C GLU A 26 0.317 -3.673 4.614 1.00 0.00 C ATOM 416 O GLU A 26 -0.033 -4.851 4.743 1.00 0.00 O ATOM 417 CB GLU A 26 1.860 -3.390 6.534 1.00 0.00 C ATOM 418 CG GLU A 26 2.328 -2.564 7.711 1.00 0.00 C ATOM 419 CD GLU A 26 3.460 -3.206 8.458 1.00 0.00 C ATOM 420 OE1 GLU A 26 3.210 -4.032 9.343 1.00 0.00 O ATOM 421 OE2 GLU A 26 4.634 -2.874 8.189 1.00 0.00 O ATOM 0 H GLU A 26 -0.647 -3.601 7.211 1.00 0.00 H new ATOM 0 HA GLU A 26 0.900 -1.800 5.474 1.00 0.00 H new ATOM 0 HB2 GLU A 26 1.612 -4.392 6.884 1.00 0.00 H new ATOM 0 HB3 GLU A 26 2.683 -3.494 5.827 1.00 0.00 H new ATOM 0 HG2 GLU A 26 2.642 -1.582 7.358 1.00 0.00 H new ATOM 0 HG3 GLU A 26 1.493 -2.405 8.393 1.00 0.00 H new ATOM 428 N ALA A 27 0.408 -3.073 3.468 1.00 0.00 N ATOM 429 CA ALA A 27 0.058 -3.697 2.238 1.00 0.00 C ATOM 430 C ALA A 27 1.177 -3.537 1.254 1.00 0.00 C ATOM 431 O ALA A 27 1.959 -2.601 1.339 1.00 0.00 O ATOM 432 CB ALA A 27 -1.202 -3.073 1.681 1.00 0.00 C ATOM 0 H ALA A 27 0.736 -2.113 3.364 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.119 -4.758 2.416 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -1.462 -3.557 0.740 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.017 -3.202 2.393 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -1.036 -2.010 1.509 1.00 0.00 H new ATOM 438 N SER A 28 1.270 -4.446 0.357 1.00 0.00 N ATOM 439 CA SER A 28 2.252 -4.398 -0.670 1.00 0.00 C ATOM 440 C SER A 28 1.612 -3.976 -1.979 1.00 0.00 C ATOM 441 O SER A 28 0.493 -4.418 -2.311 1.00 0.00 O ATOM 442 CB SER A 28 2.889 -5.751 -0.793 1.00 0.00 C ATOM 443 OG SER A 28 3.369 -6.164 0.480 1.00 0.00 O ATOM 0 H SER A 28 0.657 -5.260 0.311 1.00 0.00 H new ATOM 0 HA SER A 28 3.019 -3.665 -0.422 1.00 0.00 H new ATOM 0 HB2 SER A 28 2.166 -6.473 -1.173 1.00 0.00 H new ATOM 0 HB3 SER A 28 3.710 -5.715 -1.509 1.00 0.00 H new ATOM 0 HG SER A 28 3.784 -7.048 0.402 1.00 0.00 H new ATOM 449 N ILE A 29 2.292 -3.105 -2.680 1.00 0.00 N ATOM 450 CA ILE A 29 1.839 -2.581 -3.944 1.00 0.00 C ATOM 451 C ILE A 29 1.997 -3.642 -5.017 1.00 0.00 C ATOM 452 O ILE A 29 3.087 -4.231 -5.151 1.00 0.00 O ATOM 453 CB ILE A 29 2.684 -1.352 -4.378 1.00 0.00 C ATOM 454 CG1 ILE A 29 2.751 -0.269 -3.274 1.00 0.00 C ATOM 455 CG2 ILE A 29 2.179 -0.779 -5.701 1.00 0.00 C ATOM 456 CD1 ILE A 29 1.414 0.224 -2.774 1.00 0.00 C ATOM 0 H ILE A 29 3.194 -2.733 -2.383 1.00 0.00 H new ATOM 0 HA ILE A 29 0.796 -2.287 -3.825 1.00 0.00 H new ATOM 0 HB ILE A 29 3.705 -1.700 -4.533 1.00 0.00 H new ATOM 0 HG12 ILE A 29 3.312 -0.669 -2.429 1.00 0.00 H new ATOM 0 HG13 ILE A 29 3.314 0.582 -3.656 1.00 0.00 H new ATOM 0 HG21 ILE A 29 2.788 0.080 -5.981 1.00 0.00 H new ATOM 0 HG22 ILE A 29 2.247 -1.541 -6.477 1.00 0.00 H new ATOM 0 HG23 ILE A 29 1.141 -0.467 -5.590 1.00 0.00 H new ATOM 0 HD11 ILE A 29 1.570 0.979 -2.004 1.00 0.00 H new ATOM 0 HD12 ILE A 29 0.854 0.660 -3.602 1.00 0.00 H new ATOM 0 HD13 ILE A 29 0.852 -0.611 -2.355 1.00 0.00 H new ATOM 468 N LYS A 30 0.943 -3.897 -5.762 1.00 0.00 N ATOM 469 CA LYS A 30 1.035 -4.823 -6.848 1.00 0.00 C ATOM 470 C LYS A 30 0.822 -4.100 -8.187 1.00 0.00 C ATOM 471 O LYS A 30 1.658 -4.197 -9.084 1.00 0.00 O ATOM 472 CB LYS A 30 0.102 -6.035 -6.621 1.00 0.00 C ATOM 473 CG LYS A 30 0.403 -7.252 -7.521 1.00 0.00 C ATOM 474 CD LYS A 30 -0.187 -7.114 -8.900 1.00 0.00 C ATOM 475 CE LYS A 30 -1.698 -7.317 -8.850 1.00 0.00 C ATOM 476 NZ LYS A 30 -2.354 -7.111 -10.146 1.00 0.00 N ATOM 0 H LYS A 30 0.024 -3.475 -5.630 1.00 0.00 H new ATOM 0 HA LYS A 30 2.041 -5.240 -6.891 1.00 0.00 H new ATOM 0 HB2 LYS A 30 0.175 -6.343 -5.578 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -0.928 -5.721 -6.789 1.00 0.00 H new ATOM 0 HG2 LYS A 30 1.482 -7.380 -7.603 1.00 0.00 H new ATOM 0 HG3 LYS A 30 0.010 -8.153 -7.050 1.00 0.00 H new ATOM 0 HD2 LYS A 30 0.041 -6.128 -9.304 1.00 0.00 H new ATOM 0 HD3 LYS A 30 0.263 -7.845 -9.571 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -1.911 -8.327 -8.499 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -2.126 -6.630 -8.120 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -3.379 -7.011 -10.004 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -1.980 -6.249 -10.591 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -2.168 -7.927 -10.763 1.00 0.00 H new ATOM 490 N SER A 31 -0.242 -3.328 -8.296 1.00 0.00 N ATOM 491 CA SER A 31 -0.525 -2.596 -9.528 1.00 0.00 C ATOM 492 C SER A 31 -0.801 -1.124 -9.218 1.00 0.00 C ATOM 493 O SER A 31 -0.954 -0.750 -8.049 1.00 0.00 O ATOM 494 CB SER A 31 -1.725 -3.218 -10.257 1.00 0.00 C ATOM 495 OG SER A 31 -1.479 -4.576 -10.582 1.00 0.00 O ATOM 0 H SER A 31 -0.926 -3.188 -7.552 1.00 0.00 H new ATOM 0 HA SER A 31 0.348 -2.660 -10.177 1.00 0.00 H new ATOM 0 HB2 SER A 31 -2.613 -3.147 -9.628 1.00 0.00 H new ATOM 0 HB3 SER A 31 -1.933 -2.655 -11.167 1.00 0.00 H new ATOM 0 HG SER A 31 -1.672 -4.725 -11.531 1.00 0.00 H new ATOM 501 N THR A 32 -0.812 -0.286 -10.236 1.00 0.00 N ATOM 502 CA THR A 32 -1.131 1.119 -10.076 1.00 0.00 C ATOM 503 C THR A 32 -1.801 1.604 -11.366 1.00 0.00 C ATOM 504 O THR A 32 -1.593 1.004 -12.422 1.00 0.00 O ATOM 505 CB THR A 32 0.146 1.967 -9.837 1.00 0.00 C ATOM 506 OG1 THR A 32 1.065 1.255 -8.985 1.00 0.00 O ATOM 507 CG2 THR A 32 -0.227 3.227 -9.130 1.00 0.00 C ATOM 0 H THR A 32 -0.600 -0.559 -11.196 1.00 0.00 H new ATOM 0 HA THR A 32 -1.786 1.234 -9.213 1.00 0.00 H new ATOM 0 HB THR A 32 0.608 2.175 -10.802 1.00 0.00 H new ATOM 0 HG1 THR A 32 0.989 1.592 -8.068 1.00 0.00 H new ATOM 0 HG21 THR A 32 0.667 3.827 -8.959 1.00 0.00 H new ATOM 0 HG22 THR A 32 -0.932 3.792 -9.740 1.00 0.00 H new ATOM 0 HG23 THR A 32 -0.689 2.984 -8.173 1.00 0.00 H new ATOM 515 N GLU A 33 -2.624 2.614 -11.269 1.00 0.00 N ATOM 516 CA GLU A 33 -3.221 3.233 -12.434 1.00 0.00 C ATOM 517 C GLU A 33 -3.349 4.713 -12.198 1.00 0.00 C ATOM 518 O GLU A 33 -3.323 5.162 -11.062 1.00 0.00 O ATOM 519 CB GLU A 33 -4.597 2.663 -12.754 1.00 0.00 C ATOM 520 CG GLU A 33 -5.674 2.946 -11.720 1.00 0.00 C ATOM 521 CD GLU A 33 -7.034 2.474 -12.171 1.00 0.00 C ATOM 522 OE1 GLU A 33 -7.380 1.318 -11.935 1.00 0.00 O ATOM 523 OE2 GLU A 33 -7.783 3.261 -12.797 1.00 0.00 O ATOM 0 H GLU A 33 -2.903 3.035 -10.383 1.00 0.00 H new ATOM 0 HA GLU A 33 -2.570 3.027 -13.283 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -4.924 3.064 -13.714 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -4.506 1.583 -12.874 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -5.413 2.455 -10.782 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -5.711 4.017 -11.520 1.00 0.00 H new ATOM 530 N ILE A 34 -3.452 5.470 -13.250 1.00 0.00 N ATOM 531 CA ILE A 34 -3.639 6.893 -13.121 1.00 0.00 C ATOM 532 C ILE A 34 -4.919 7.250 -13.842 1.00 0.00 C ATOM 533 O ILE A 34 -4.994 7.200 -15.080 1.00 0.00 O ATOM 534 CB ILE A 34 -2.473 7.760 -13.711 1.00 0.00 C ATOM 535 CG1 ILE A 34 -1.092 7.489 -13.062 1.00 0.00 C ATOM 536 CG2 ILE A 34 -2.806 9.243 -13.550 1.00 0.00 C ATOM 537 CD1 ILE A 34 -0.522 6.103 -13.253 1.00 0.00 C ATOM 0 H ILE A 34 -3.410 5.129 -14.211 1.00 0.00 H new ATOM 0 HA ILE A 34 -3.669 7.118 -12.055 1.00 0.00 H new ATOM 0 HB ILE A 34 -2.391 7.477 -14.760 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -0.379 8.210 -13.462 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.173 7.681 -11.992 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -1.995 9.845 -13.960 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -3.730 9.468 -14.082 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -2.931 9.475 -12.492 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.445 6.035 -12.755 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.203 5.367 -12.825 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.396 5.905 -14.317 1.00 0.00 H new ATOM 549 N ASP A 35 -5.901 7.594 -13.090 1.00 0.00 N ATOM 550 CA ASP A 35 -7.219 7.899 -13.616 1.00 0.00 C ATOM 551 C ASP A 35 -7.789 9.076 -12.882 1.00 0.00 C ATOM 552 O ASP A 35 -7.608 9.184 -11.679 1.00 0.00 O ATOM 553 CB ASP A 35 -8.152 6.699 -13.461 1.00 0.00 C ATOM 554 CG ASP A 35 -9.551 6.954 -13.998 1.00 0.00 C ATOM 555 OD1 ASP A 35 -10.420 7.449 -13.243 1.00 0.00 O ATOM 556 OD2 ASP A 35 -9.809 6.649 -15.182 1.00 0.00 O ATOM 0 H ASP A 35 -5.830 7.678 -12.076 1.00 0.00 H new ATOM 0 HA ASP A 35 -7.127 8.133 -14.677 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -7.721 5.843 -13.980 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -8.218 6.432 -12.406 1.00 0.00 H new ATOM 561 N ASP A 36 -8.445 9.972 -13.614 1.00 0.00 N ATOM 562 CA ASP A 36 -9.078 11.204 -13.070 1.00 0.00 C ATOM 563 C ASP A 36 -7.999 12.141 -12.518 1.00 0.00 C ATOM 564 O ASP A 36 -8.246 13.035 -11.721 1.00 0.00 O ATOM 565 CB ASP A 36 -10.136 10.839 -11.986 1.00 0.00 C ATOM 566 CG ASP A 36 -10.984 12.009 -11.524 1.00 0.00 C ATOM 567 OD1 ASP A 36 -11.781 12.535 -12.341 1.00 0.00 O ATOM 568 OD2 ASP A 36 -10.926 12.382 -10.330 1.00 0.00 O ATOM 0 H ASP A 36 -8.563 9.875 -14.623 1.00 0.00 H new ATOM 0 HA ASP A 36 -9.601 11.727 -13.871 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -10.792 10.064 -12.382 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -9.623 10.413 -11.123 1.00 0.00 H new ATOM 573 N GLY A 37 -6.800 11.955 -13.009 1.00 0.00 N ATOM 574 CA GLY A 37 -5.691 12.761 -12.586 1.00 0.00 C ATOM 575 C GLY A 37 -5.055 12.265 -11.301 1.00 0.00 C ATOM 576 O GLY A 37 -4.084 12.851 -10.820 1.00 0.00 O ATOM 0 H GLY A 37 -6.570 11.247 -13.706 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -4.939 12.777 -13.375 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -6.028 13.788 -12.446 1.00 0.00 H new ATOM 580 N GLU A 38 -5.586 11.203 -10.742 1.00 0.00 N ATOM 581 CA GLU A 38 -5.068 10.656 -9.521 1.00 0.00 C ATOM 582 C GLU A 38 -4.502 9.258 -9.726 1.00 0.00 C ATOM 583 O GLU A 38 -4.955 8.512 -10.600 1.00 0.00 O ATOM 584 CB GLU A 38 -6.110 10.734 -8.390 1.00 0.00 C ATOM 585 CG GLU A 38 -7.513 10.215 -8.723 1.00 0.00 C ATOM 586 CD GLU A 38 -8.499 10.412 -7.576 1.00 0.00 C ATOM 587 OE1 GLU A 38 -8.372 11.409 -6.826 1.00 0.00 O ATOM 588 OE2 GLU A 38 -9.408 9.551 -7.378 1.00 0.00 O ATOM 0 H GLU A 38 -6.387 10.699 -11.123 1.00 0.00 H new ATOM 0 HA GLU A 38 -4.226 11.271 -9.203 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -5.731 10.172 -7.536 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -6.196 11.774 -8.075 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -7.885 10.728 -9.609 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -7.455 9.155 -8.969 1.00 0.00 H new ATOM 595 N VAL A 39 -3.494 8.925 -8.948 1.00 0.00 N ATOM 596 CA VAL A 39 -2.824 7.653 -9.067 1.00 0.00 C ATOM 597 C VAL A 39 -3.390 6.726 -8.016 1.00 0.00 C ATOM 598 O VAL A 39 -3.329 7.009 -6.805 1.00 0.00 O ATOM 599 CB VAL A 39 -1.290 7.781 -8.855 1.00 0.00 C ATOM 600 CG1 VAL A 39 -0.556 6.527 -9.335 1.00 0.00 C ATOM 601 CG2 VAL A 39 -0.737 9.038 -9.515 1.00 0.00 C ATOM 0 H VAL A 39 -3.118 9.529 -8.217 1.00 0.00 H new ATOM 0 HA VAL A 39 -2.987 7.267 -10.073 1.00 0.00 H new ATOM 0 HB VAL A 39 -1.115 7.874 -7.783 1.00 0.00 H new ATOM 0 HG11 VAL A 39 0.515 6.648 -9.173 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -0.912 5.661 -8.777 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -0.748 6.378 -10.398 1.00 0.00 H new ATOM 0 HG21 VAL A 39 0.338 9.095 -9.346 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -0.935 9.004 -10.586 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -1.218 9.916 -9.085 1.00 0.00 H new ATOM 611 N LEU A 40 -3.956 5.665 -8.472 1.00 0.00 N ATOM 612 CA LEU A 40 -4.601 4.704 -7.638 1.00 0.00 C ATOM 613 C LEU A 40 -3.774 3.464 -7.598 1.00 0.00 C ATOM 614 O LEU A 40 -3.319 2.978 -8.631 1.00 0.00 O ATOM 615 CB LEU A 40 -5.972 4.394 -8.204 1.00 0.00 C ATOM 616 CG LEU A 40 -6.878 5.595 -8.388 1.00 0.00 C ATOM 617 CD1 LEU A 40 -8.172 5.174 -9.034 1.00 0.00 C ATOM 618 CD2 LEU A 40 -7.124 6.288 -7.055 1.00 0.00 C ATOM 0 H LEU A 40 -3.986 5.432 -9.464 1.00 0.00 H new ATOM 0 HA LEU A 40 -4.712 5.097 -6.628 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -5.847 3.902 -9.168 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -6.468 3.682 -7.544 1.00 0.00 H new ATOM 0 HG LEU A 40 -6.387 6.311 -9.047 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -8.815 6.045 -9.161 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -7.965 4.730 -10.008 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -8.673 4.442 -8.401 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -7.776 7.148 -7.207 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -7.598 5.590 -6.364 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -6.174 6.623 -6.638 1.00 0.00 H new ATOM 630 N TYR A 41 -3.567 2.971 -6.438 1.00 0.00 N ATOM 631 CA TYR A 41 -2.744 1.824 -6.236 1.00 0.00 C ATOM 632 C TYR A 41 -3.570 0.641 -5.860 1.00 0.00 C ATOM 633 O TYR A 41 -4.574 0.766 -5.161 1.00 0.00 O ATOM 634 CB TYR A 41 -1.705 2.086 -5.148 1.00 0.00 C ATOM 635 CG TYR A 41 -0.651 3.093 -5.526 1.00 0.00 C ATOM 636 CD1 TYR A 41 -0.922 4.456 -5.534 1.00 0.00 C ATOM 637 CD2 TYR A 41 0.618 2.678 -5.864 1.00 0.00 C ATOM 638 CE1 TYR A 41 0.048 5.370 -5.876 1.00 0.00 C ATOM 639 CE2 TYR A 41 1.593 3.581 -6.209 1.00 0.00 C ATOM 640 CZ TYR A 41 1.306 4.927 -6.214 1.00 0.00 C ATOM 641 OH TYR A 41 2.287 5.832 -6.568 1.00 0.00 O ATOM 0 H TYR A 41 -3.968 3.353 -5.581 1.00 0.00 H new ATOM 0 HA TYR A 41 -2.230 1.616 -7.174 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -2.216 2.433 -4.250 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -1.217 1.145 -4.894 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -1.909 4.803 -5.268 1.00 0.00 H new ATOM 0 HD2 TYR A 41 0.850 1.623 -5.858 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -0.176 6.426 -5.879 1.00 0.00 H new ATOM 0 HE2 TYR A 41 2.581 3.236 -6.475 1.00 0.00 H new ATOM 0 HH TYR A 41 3.116 5.352 -6.776 1.00 0.00 H new ATOM 651 N LEU A 42 -3.145 -0.489 -6.313 1.00 0.00 N ATOM 652 CA LEU A 42 -3.763 -1.719 -5.986 1.00 0.00 C ATOM 653 C LEU A 42 -2.817 -2.422 -5.054 1.00 0.00 C ATOM 654 O LEU A 42 -1.677 -2.792 -5.438 1.00 0.00 O ATOM 655 CB LEU A 42 -4.059 -2.527 -7.273 1.00 0.00 C ATOM 656 CG LEU A 42 -4.725 -3.920 -7.137 1.00 0.00 C ATOM 657 CD1 LEU A 42 -3.726 -4.976 -6.700 1.00 0.00 C ATOM 658 CD2 LEU A 42 -5.898 -3.869 -6.165 1.00 0.00 C ATOM 0 H LEU A 42 -2.341 -0.581 -6.934 1.00 0.00 H new ATOM 0 HA LEU A 42 -4.729 -1.586 -5.498 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -4.699 -1.915 -7.909 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -3.117 -2.661 -7.804 1.00 0.00 H new ATOM 0 HG LEU A 42 -5.099 -4.198 -8.122 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -4.229 -5.939 -6.615 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -2.926 -5.048 -7.437 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -3.305 -4.700 -5.733 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -6.349 -4.858 -6.087 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -5.544 -3.553 -5.184 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -6.641 -3.159 -6.529 1.00 0.00 H new ATOM 670 N VAL A 43 -3.257 -2.569 -3.851 1.00 0.00 N ATOM 671 CA VAL A 43 -2.457 -3.076 -2.794 1.00 0.00 C ATOM 672 C VAL A 43 -3.106 -4.326 -2.212 1.00 0.00 C ATOM 673 O VAL A 43 -4.321 -4.520 -2.312 1.00 0.00 O ATOM 674 CB VAL A 43 -2.295 -1.991 -1.663 1.00 0.00 C ATOM 675 CG1 VAL A 43 -1.856 -0.664 -2.252 1.00 0.00 C ATOM 676 CG2 VAL A 43 -3.585 -1.804 -0.854 1.00 0.00 C ATOM 0 H VAL A 43 -4.209 -2.333 -3.570 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.472 -3.327 -3.188 1.00 0.00 H new ATOM 0 HB VAL A 43 -1.525 -2.354 -0.982 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -1.750 0.071 -1.454 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -0.899 -0.790 -2.759 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -2.603 -0.318 -2.967 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -3.426 -1.047 -0.086 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -4.388 -1.484 -1.518 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -3.859 -2.748 -0.382 1.00 0.00 H new ATOM 686 N HIS A 44 -2.303 -5.174 -1.648 1.00 0.00 N ATOM 687 CA HIS A 44 -2.798 -6.333 -0.945 1.00 0.00 C ATOM 688 C HIS A 44 -1.931 -6.655 0.223 1.00 0.00 C ATOM 689 O HIS A 44 -0.729 -6.358 0.219 1.00 0.00 O ATOM 690 CB HIS A 44 -3.099 -7.552 -1.832 1.00 0.00 C ATOM 691 CG HIS A 44 -2.053 -7.961 -2.812 1.00 0.00 C ATOM 692 ND1 HIS A 44 -2.368 -8.243 -4.098 1.00 0.00 N ATOM 693 CD2 HIS A 44 -0.737 -8.228 -2.680 1.00 0.00 C ATOM 694 CE1 HIS A 44 -1.315 -8.676 -4.732 1.00 0.00 C ATOM 695 NE2 HIS A 44 -0.300 -8.677 -3.896 1.00 0.00 N ATOM 0 H HIS A 44 -1.287 -5.089 -1.658 1.00 0.00 H new ATOM 0 HA HIS A 44 -3.782 -6.055 -0.567 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -3.301 -8.402 -1.180 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -4.017 -7.349 -2.384 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -0.143 -8.110 -1.786 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -1.282 -8.982 -5.767 1.00 0.00 H new ATOM 0 HE2 HIS A 44 0.653 -8.964 -4.117 1.00 0.00 H new ATOM 704 N TYR A 45 -2.505 -7.274 1.199 1.00 0.00 N ATOM 705 CA TYR A 45 -1.868 -7.417 2.466 1.00 0.00 C ATOM 706 C TYR A 45 -1.314 -8.806 2.603 1.00 0.00 C ATOM 707 O TYR A 45 -2.052 -9.735 2.925 1.00 0.00 O ATOM 708 CB TYR A 45 -2.918 -7.168 3.569 1.00 0.00 C ATOM 709 CG TYR A 45 -3.878 -6.043 3.222 1.00 0.00 C ATOM 710 CD1 TYR A 45 -3.587 -4.731 3.520 1.00 0.00 C ATOM 711 CD2 TYR A 45 -5.069 -6.311 2.550 1.00 0.00 C ATOM 712 CE1 TYR A 45 -4.453 -3.716 3.165 1.00 0.00 C ATOM 713 CE2 TYR A 45 -5.930 -5.303 2.191 1.00 0.00 C ATOM 714 CZ TYR A 45 -5.622 -4.010 2.498 1.00 0.00 C ATOM 715 OH TYR A 45 -6.487 -3.000 2.144 1.00 0.00 O ATOM 0 H TYR A 45 -3.432 -7.696 1.141 1.00 0.00 H new ATOM 0 HA TYR A 45 -1.050 -6.702 2.555 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -3.484 -8.084 3.739 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -2.409 -6.930 4.503 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -2.670 -4.493 4.038 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -5.320 -7.333 2.306 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -4.214 -2.692 3.410 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -6.847 -5.533 1.668 1.00 0.00 H new ATOM 0 HH TYR A 45 -6.721 -2.476 2.939 1.00 0.00 H new ATOM 864 N GLU A 54 -7.129 -4.348 -2.585 1.00 0.00 N ATOM 865 CA GLU A 54 -7.735 -3.031 -2.382 1.00 0.00 C ATOM 866 C GLU A 54 -7.097 -1.923 -3.195 1.00 0.00 C ATOM 867 O GLU A 54 -5.923 -1.964 -3.525 1.00 0.00 O ATOM 868 CB GLU A 54 -7.701 -2.701 -0.882 1.00 0.00 C ATOM 869 CG GLU A 54 -8.521 -1.493 -0.454 1.00 0.00 C ATOM 870 CD GLU A 54 -9.981 -1.667 -0.764 1.00 0.00 C ATOM 871 OE1 GLU A 54 -10.684 -2.349 0.007 1.00 0.00 O ATOM 872 OE2 GLU A 54 -10.455 -1.118 -1.786 1.00 0.00 O ATOM 0 HA GLU A 54 -8.762 -3.087 -2.743 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -8.054 -3.571 -0.329 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -6.664 -2.536 -0.588 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -8.394 -1.329 0.616 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -8.146 -0.603 -0.959 1.00 0.00 H new ATOM 879 N TRP A 55 -7.901 -0.918 -3.470 1.00 0.00 N ATOM 880 CA TRP A 55 -7.514 0.221 -4.250 1.00 0.00 C ATOM 881 C TRP A 55 -7.469 1.461 -3.390 1.00 0.00 C ATOM 882 O TRP A 55 -8.503 1.926 -2.886 1.00 0.00 O ATOM 883 CB TRP A 55 -8.502 0.423 -5.374 1.00 0.00 C ATOM 884 CG TRP A 55 -8.476 -0.683 -6.372 1.00 0.00 C ATOM 885 CD1 TRP A 55 -9.132 -1.875 -6.294 1.00 0.00 C ATOM 886 CD2 TRP A 55 -7.727 -0.707 -7.586 1.00 0.00 C ATOM 887 NE1 TRP A 55 -8.861 -2.631 -7.407 1.00 0.00 N ATOM 888 CE2 TRP A 55 -7.991 -1.935 -8.217 1.00 0.00 C ATOM 889 CE3 TRP A 55 -6.862 0.200 -8.202 1.00 0.00 C ATOM 890 CZ2 TRP A 55 -7.417 -2.280 -9.441 1.00 0.00 C ATOM 891 CZ3 TRP A 55 -6.292 -0.143 -9.406 1.00 0.00 C ATOM 892 CH2 TRP A 55 -6.569 -1.369 -10.017 1.00 0.00 C ATOM 0 H TRP A 55 -8.867 -0.877 -3.145 1.00 0.00 H new ATOM 0 HA TRP A 55 -6.520 0.042 -4.660 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -9.506 0.507 -4.958 1.00 0.00 H new ATOM 0 HB3 TRP A 55 -8.285 1.365 -5.877 1.00 0.00 H new ATOM 0 HD1 TRP A 55 -9.770 -2.179 -5.478 1.00 0.00 H new ATOM 0 HE1 TRP A 55 -9.242 -3.557 -7.602 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -6.645 1.153 -7.742 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 -7.632 -3.226 -9.916 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 -5.617 0.549 -9.889 1.00 0.00 H new ATOM 0 HH2 TRP A 55 -6.105 -1.604 -10.964 1.00 0.00 H new ATOM 903 N VAL A 56 -6.300 1.989 -3.210 1.00 0.00 N ATOM 904 CA VAL A 56 -6.120 3.180 -2.417 1.00 0.00 C ATOM 905 C VAL A 56 -5.304 4.198 -3.172 1.00 0.00 C ATOM 906 O VAL A 56 -4.479 3.848 -4.006 1.00 0.00 O ATOM 907 CB VAL A 56 -5.496 2.903 -1.025 1.00 0.00 C ATOM 908 CG1 VAL A 56 -6.461 2.102 -0.163 1.00 0.00 C ATOM 909 CG2 VAL A 56 -4.164 2.167 -1.158 1.00 0.00 C ATOM 0 H VAL A 56 -5.438 1.612 -3.605 1.00 0.00 H new ATOM 0 HA VAL A 56 -7.117 3.581 -2.231 1.00 0.00 H new ATOM 0 HB VAL A 56 -5.306 3.861 -0.542 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -6.009 1.915 0.811 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -7.385 2.665 -0.032 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -6.680 1.152 -0.650 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -3.748 1.985 -0.167 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -4.323 1.215 -1.665 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -3.469 2.775 -1.737 1.00 0.00 H new ATOM 919 N LYS A 57 -5.557 5.440 -2.905 1.00 0.00 N ATOM 920 CA LYS A 57 -4.897 6.503 -3.575 1.00 0.00 C ATOM 921 C LYS A 57 -3.621 6.879 -2.834 1.00 0.00 C ATOM 922 O LYS A 57 -3.476 6.568 -1.648 1.00 0.00 O ATOM 923 CB LYS A 57 -5.866 7.659 -3.695 1.00 0.00 C ATOM 924 CG LYS A 57 -5.382 8.833 -4.509 1.00 0.00 C ATOM 925 CD LYS A 57 -6.541 9.685 -4.918 1.00 0.00 C ATOM 926 CE LYS A 57 -7.280 10.287 -3.747 1.00 0.00 C ATOM 927 NZ LYS A 57 -8.534 10.930 -4.173 1.00 0.00 N ATOM 0 H LYS A 57 -6.236 5.743 -2.207 1.00 0.00 H new ATOM 0 HA LYS A 57 -4.592 6.204 -4.578 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -6.791 7.290 -4.137 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -6.110 8.011 -2.693 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -4.674 9.423 -3.926 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -4.851 8.479 -5.392 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -6.184 10.486 -5.565 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -7.234 9.085 -5.507 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -7.499 9.510 -3.015 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -6.644 11.021 -3.252 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -8.832 11.619 -3.454 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -8.384 11.418 -5.079 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -9.273 10.207 -4.288 1.00 0.00 H new ATOM 941 N ALA A 58 -2.744 7.585 -3.526 1.00 0.00 N ATOM 942 CA ALA A 58 -1.416 7.934 -3.067 1.00 0.00 C ATOM 943 C ALA A 58 -1.422 8.672 -1.734 1.00 0.00 C ATOM 944 O ALA A 58 -0.536 8.456 -0.901 1.00 0.00 O ATOM 945 CB ALA A 58 -0.726 8.769 -4.130 1.00 0.00 C ATOM 0 H ALA A 58 -2.948 7.944 -4.459 1.00 0.00 H new ATOM 0 HA ALA A 58 -0.870 7.005 -2.900 1.00 0.00 H new ATOM 0 HB1 ALA A 58 0.275 9.035 -3.791 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -0.655 8.195 -5.054 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -1.302 9.677 -4.310 1.00 0.00 H new ATOM 951 N ASP A 59 -2.436 9.499 -1.511 1.00 0.00 N ATOM 952 CA ASP A 59 -2.509 10.310 -0.266 1.00 0.00 C ATOM 953 C ASP A 59 -2.806 9.440 0.957 1.00 0.00 C ATOM 954 O ASP A 59 -2.513 9.822 2.096 1.00 0.00 O ATOM 955 CB ASP A 59 -3.541 11.465 -0.346 1.00 0.00 C ATOM 956 CG ASP A 59 -4.986 11.051 -0.087 1.00 0.00 C ATOM 957 OD1 ASP A 59 -5.425 11.057 1.099 1.00 0.00 O ATOM 958 OD2 ASP A 59 -5.720 10.770 -1.049 1.00 0.00 O ATOM 0 H ASP A 59 -3.216 9.637 -2.154 1.00 0.00 H new ATOM 0 HA ASP A 59 -1.522 10.760 -0.157 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -3.263 12.233 0.376 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -3.480 11.920 -1.335 1.00 0.00 H new ATOM 963 N ARG A 60 -3.352 8.265 0.724 1.00 0.00 N ATOM 964 CA ARG A 60 -3.685 7.344 1.798 1.00 0.00 C ATOM 965 C ARG A 60 -2.573 6.379 2.074 1.00 0.00 C ATOM 966 O ARG A 60 -2.703 5.498 2.921 1.00 0.00 O ATOM 967 CB ARG A 60 -4.943 6.555 1.499 1.00 0.00 C ATOM 968 CG ARG A 60 -6.222 7.252 1.857 1.00 0.00 C ATOM 969 CD ARG A 60 -7.365 6.268 1.787 1.00 0.00 C ATOM 970 NE ARG A 60 -8.573 6.783 2.432 1.00 0.00 N ATOM 971 CZ ARG A 60 -9.705 7.168 1.803 1.00 0.00 C ATOM 972 NH1 ARG A 60 -9.842 6.998 0.492 1.00 0.00 N ATOM 973 NH2 ARG A 60 -10.718 7.690 2.499 1.00 0.00 N ATOM 0 H ARG A 60 -3.578 7.920 -0.209 1.00 0.00 H new ATOM 0 HA ARG A 60 -3.850 7.966 2.678 1.00 0.00 H new ATOM 0 HB2 ARG A 60 -4.961 6.316 0.436 1.00 0.00 H new ATOM 0 HB3 ARG A 60 -4.898 5.609 2.038 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -6.151 7.673 2.860 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -6.400 8.083 1.174 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -7.581 6.038 0.744 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -7.069 5.334 2.265 1.00 0.00 H new ATOM 0 HE ARG A 60 -8.559 6.858 3.449 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -9.088 6.573 -0.049 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -10.701 7.292 0.027 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -10.639 7.800 3.510 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -11.571 7.979 2.020 1.00 0.00 H new ATOM 987 N ILE A 61 -1.493 6.533 1.393 1.00 0.00 N ATOM 988 CA ILE A 61 -0.419 5.620 1.543 1.00 0.00 C ATOM 989 C ILE A 61 0.734 6.286 2.282 1.00 0.00 C ATOM 990 O ILE A 61 0.944 7.502 2.171 1.00 0.00 O ATOM 991 CB ILE A 61 0.040 5.080 0.161 1.00 0.00 C ATOM 992 CG1 ILE A 61 -1.160 4.481 -0.585 1.00 0.00 C ATOM 993 CG2 ILE A 61 1.118 4.031 0.329 1.00 0.00 C ATOM 994 CD1 ILE A 61 -0.818 3.861 -1.916 1.00 0.00 C ATOM 0 H ILE A 61 -1.331 7.286 0.724 1.00 0.00 H new ATOM 0 HA ILE A 61 -0.761 4.770 2.134 1.00 0.00 H new ATOM 0 HB ILE A 61 0.451 5.907 -0.418 1.00 0.00 H new ATOM 0 HG12 ILE A 61 -1.624 3.724 0.047 1.00 0.00 H new ATOM 0 HG13 ILE A 61 -1.902 5.263 -0.742 1.00 0.00 H new ATOM 0 HG21 ILE A 61 1.426 3.665 -0.651 1.00 0.00 H new ATOM 0 HG22 ILE A 61 1.976 4.469 0.839 1.00 0.00 H new ATOM 0 HG23 ILE A 61 0.730 3.202 0.920 1.00 0.00 H new ATOM 0 HD11 ILE A 61 -1.723 3.462 -2.375 1.00 0.00 H new ATOM 0 HD12 ILE A 61 -0.383 4.618 -2.569 1.00 0.00 H new ATOM 0 HD13 ILE A 61 -0.101 3.054 -1.768 1.00 0.00 H new ATOM 1006 N ILE A 62 1.418 5.510 3.068 1.00 0.00 N ATOM 1007 CA ILE A 62 2.577 5.942 3.787 1.00 0.00 C ATOM 1008 C ILE A 62 3.767 5.291 3.116 1.00 0.00 C ATOM 1009 O ILE A 62 3.912 4.060 3.150 1.00 0.00 O ATOM 1010 CB ILE A 62 2.542 5.514 5.301 1.00 0.00 C ATOM 1011 CG1 ILE A 62 1.392 6.187 6.092 1.00 0.00 C ATOM 1012 CG2 ILE A 62 3.878 5.787 5.985 1.00 0.00 C ATOM 1013 CD1 ILE A 62 -0.013 5.678 5.800 1.00 0.00 C ATOM 0 H ILE A 62 1.178 4.532 3.231 1.00 0.00 H new ATOM 0 HA ILE A 62 2.627 7.031 3.770 1.00 0.00 H new ATOM 0 HB ILE A 62 2.353 4.441 5.305 1.00 0.00 H new ATOM 0 HG12 ILE A 62 1.588 6.059 7.157 1.00 0.00 H new ATOM 0 HG13 ILE A 62 1.417 7.258 5.889 1.00 0.00 H new ATOM 0 HG21 ILE A 62 3.821 5.481 7.029 1.00 0.00 H new ATOM 0 HG22 ILE A 62 4.665 5.224 5.484 1.00 0.00 H new ATOM 0 HG23 ILE A 62 4.103 6.852 5.931 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -0.732 6.223 6.412 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -0.244 5.831 4.746 1.00 0.00 H new ATOM 0 HD13 ILE A 62 -0.071 4.615 6.033 1.00 0.00 H new ATOM 1025 N TRP A 63 4.587 6.098 2.484 1.00 0.00 N ATOM 1026 CA TRP A 63 5.694 5.591 1.716 1.00 0.00 C ATOM 1027 C TRP A 63 6.977 5.531 2.528 1.00 0.00 C ATOM 1028 O TRP A 63 7.454 6.564 3.034 1.00 0.00 O ATOM 1029 CB TRP A 63 5.890 6.415 0.449 1.00 0.00 C ATOM 1030 CG TRP A 63 4.725 6.339 -0.474 1.00 0.00 C ATOM 1031 CD1 TRP A 63 3.699 7.229 -0.586 1.00 0.00 C ATOM 1032 CD2 TRP A 63 4.455 5.288 -1.393 1.00 0.00 C ATOM 1033 NE1 TRP A 63 2.814 6.798 -1.540 1.00 0.00 N ATOM 1034 CE2 TRP A 63 3.257 5.603 -2.045 1.00 0.00 C ATOM 1035 CE3 TRP A 63 5.123 4.109 -1.731 1.00 0.00 C ATOM 1036 CZ2 TRP A 63 2.705 4.778 -3.011 1.00 0.00 C ATOM 1037 CZ3 TRP A 63 4.573 3.290 -2.688 1.00 0.00 C ATOM 1038 CH2 TRP A 63 3.377 3.627 -3.318 1.00 0.00 C ATOM 0 H TRP A 63 4.505 7.115 2.489 1.00 0.00 H new ATOM 0 HA TRP A 63 5.449 4.567 1.432 1.00 0.00 H new ATOM 0 HB2 TRP A 63 6.065 7.456 0.721 1.00 0.00 H new ATOM 0 HB3 TRP A 63 6.783 6.067 -0.071 1.00 0.00 H new ATOM 0 HD1 TRP A 63 3.598 8.137 -0.010 1.00 0.00 H new ATOM 0 HE1 TRP A 63 1.966 7.286 -1.827 1.00 0.00 H new ATOM 0 HE3 TRP A 63 6.053 3.846 -1.250 1.00 0.00 H new ATOM 0 HZ2 TRP A 63 1.779 5.034 -3.503 1.00 0.00 H new ATOM 0 HZ3 TRP A 63 5.075 2.372 -2.955 1.00 0.00 H new ATOM 0 HH2 TRP A 63 2.971 2.963 -4.067 1.00 0.00 H new ATOM 1049 N PRO A 64 7.535 4.320 2.692 1.00 0.00 N ATOM 1050 CA PRO A 64 8.783 4.106 3.405 1.00 0.00 C ATOM 1051 C PRO A 64 9.941 4.795 2.752 1.00 0.00 C ATOM 1052 O PRO A 64 10.239 4.589 1.563 1.00 0.00 O ATOM 1053 CB PRO A 64 8.988 2.593 3.382 1.00 0.00 C ATOM 1054 CG PRO A 64 7.656 2.030 3.066 1.00 0.00 C ATOM 1055 CD PRO A 64 6.969 3.049 2.218 1.00 0.00 C ATOM 0 HA PRO A 64 8.731 4.517 4.413 1.00 0.00 H new ATOM 0 HB2 PRO A 64 9.726 2.306 2.632 1.00 0.00 H new ATOM 0 HB3 PRO A 64 9.352 2.230 4.343 1.00 0.00 H new ATOM 0 HG2 PRO A 64 7.749 1.081 2.538 1.00 0.00 H new ATOM 0 HG3 PRO A 64 7.089 1.834 3.976 1.00 0.00 H new ATOM 0 HD2 PRO A 64 7.168 2.890 1.158 1.00 0.00 H new ATOM 0 HD3 PRO A 64 5.887 3.017 2.348 1.00 0.00 H new