USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=15 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 23 LYS NZ :NH3+ -108:sc= 0.764 (180deg=-0.139) USER MOD Set 1.2: A 25 TYR OH : rot -130:sc= 0.494 USER MOD Single : A 8 THR OG1 : rot 25:sc= 0.315 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -174:sc= 1.16 (180deg=1.13) USER MOD Single : A 13 LYS NZ :NH3+ -179:sc= -0.0855 (180deg=-0.0857) 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 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ -166:sc= -0.0281 (180deg=-0.239) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot -104:sc= 0.0897 USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 HIS : no HE2:sc= 0.138 K(o=0.14,f=-0.6) USER MOD Single : A 45 TYR OH : rot -90:sc= 0.0307 USER MOD Single : A 57 LYS NZ :NH3+ -122:sc= 1.23 (180deg=0.315) USER MOD ----------------------------------------------------------------- ATOM 106 N THR A 8 5.736 -2.253 -7.704 1.00 0.00 N ATOM 107 CA THR A 8 5.234 -3.527 -7.258 1.00 0.00 C ATOM 108 C THR A 8 6.288 -4.254 -6.402 1.00 0.00 C ATOM 109 O THR A 8 7.486 -4.244 -6.725 1.00 0.00 O ATOM 110 CB THR A 8 4.900 -4.368 -8.500 1.00 0.00 C ATOM 111 OG1 THR A 8 4.068 -3.584 -9.371 1.00 0.00 O ATOM 112 CG2 THR A 8 4.175 -5.654 -8.133 1.00 0.00 C ATOM 0 HA THR A 8 4.345 -3.380 -6.645 1.00 0.00 H new ATOM 0 HB THR A 8 5.832 -4.643 -8.993 1.00 0.00 H new ATOM 0 HG1 THR A 8 4.229 -2.631 -9.207 1.00 0.00 H new ATOM 0 HG21 THR A 8 3.957 -6.220 -9.039 1.00 0.00 H new ATOM 0 HG22 THR A 8 4.805 -6.252 -7.475 1.00 0.00 H new ATOM 0 HG23 THR A 8 3.243 -5.413 -7.622 1.00 0.00 H new ATOM 120 N GLY A 9 5.858 -4.817 -5.301 1.00 0.00 N ATOM 121 CA GLY A 9 6.769 -5.523 -4.438 1.00 0.00 C ATOM 122 C GLY A 9 7.124 -4.731 -3.208 1.00 0.00 C ATOM 123 O GLY A 9 7.527 -5.296 -2.192 1.00 0.00 O ATOM 0 H GLY A 9 4.889 -4.800 -4.983 1.00 0.00 H new ATOM 0 HA2 GLY A 9 6.322 -6.471 -4.140 1.00 0.00 H new ATOM 0 HA3 GLY A 9 7.679 -5.759 -4.990 1.00 0.00 H new ATOM 127 N THR A 10 6.997 -3.431 -3.293 1.00 0.00 N ATOM 128 CA THR A 10 7.279 -2.567 -2.176 1.00 0.00 C ATOM 129 C THR A 10 6.145 -2.693 -1.166 1.00 0.00 C ATOM 130 O THR A 10 4.958 -2.629 -1.550 1.00 0.00 O ATOM 131 CB THR A 10 7.341 -1.099 -2.645 1.00 0.00 C ATOM 132 OG1 THR A 10 8.189 -0.992 -3.800 1.00 0.00 O ATOM 133 CG2 THR A 10 7.873 -0.185 -1.548 1.00 0.00 C ATOM 0 H THR A 10 6.696 -2.943 -4.137 1.00 0.00 H new ATOM 0 HA THR A 10 8.233 -2.852 -1.734 1.00 0.00 H new ATOM 0 HB THR A 10 6.327 -0.786 -2.893 1.00 0.00 H new ATOM 0 HG1 THR A 10 8.224 -0.058 -4.095 1.00 0.00 H new ATOM 0 HG21 THR A 10 7.903 0.842 -1.913 1.00 0.00 H new ATOM 0 HG22 THR A 10 7.219 -0.242 -0.678 1.00 0.00 H new ATOM 0 HG23 THR A 10 8.878 -0.500 -1.267 1.00 0.00 H new ATOM 141 N LYS A 11 6.473 -2.909 0.088 1.00 0.00 N ATOM 142 CA LYS A 11 5.453 -2.915 1.079 1.00 0.00 C ATOM 143 C LYS A 11 5.274 -1.492 1.529 1.00 0.00 C ATOM 144 O LYS A 11 6.259 -0.747 1.675 1.00 0.00 O ATOM 145 CB LYS A 11 5.708 -3.850 2.299 1.00 0.00 C ATOM 146 CG LYS A 11 6.671 -3.327 3.358 1.00 0.00 C ATOM 147 CD LYS A 11 6.412 -4.019 4.690 1.00 0.00 C ATOM 148 CE LYS A 11 7.207 -3.394 5.821 1.00 0.00 C ATOM 149 NZ LYS A 11 6.843 -3.967 7.139 1.00 0.00 N ATOM 0 H LYS A 11 7.420 -3.078 0.428 1.00 0.00 H new ATOM 0 HA LYS A 11 4.553 -3.329 0.624 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.751 -4.057 2.778 1.00 0.00 H new ATOM 0 HB3 LYS A 11 6.090 -4.801 1.928 1.00 0.00 H new ATOM 0 HG2 LYS A 11 7.700 -3.502 3.043 1.00 0.00 H new ATOM 0 HG3 LYS A 11 6.550 -2.249 3.470 1.00 0.00 H new ATOM 0 HD2 LYS A 11 5.349 -3.968 4.924 1.00 0.00 H new ATOM 0 HD3 LYS A 11 6.670 -5.075 4.606 1.00 0.00 H new ATOM 0 HE2 LYS A 11 8.272 -3.544 5.642 1.00 0.00 H new ATOM 0 HE3 LYS A 11 7.035 -2.318 5.834 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 7.333 -3.444 7.892 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.815 -3.892 7.278 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 7.125 -4.967 7.172 1.00 0.00 H new ATOM 163 N VAL A 12 4.065 -1.094 1.671 1.00 0.00 N ATOM 164 CA VAL A 12 3.754 0.239 2.075 1.00 0.00 C ATOM 165 C VAL A 12 2.831 0.206 3.252 1.00 0.00 C ATOM 166 O VAL A 12 2.367 -0.867 3.671 1.00 0.00 O ATOM 167 CB VAL A 12 3.104 1.066 0.934 1.00 0.00 C ATOM 168 CG1 VAL A 12 4.083 1.268 -0.207 1.00 0.00 C ATOM 169 CG2 VAL A 12 1.829 0.390 0.433 1.00 0.00 C ATOM 0 H VAL A 12 3.250 -1.685 1.510 1.00 0.00 H new ATOM 0 HA VAL A 12 4.693 0.725 2.341 1.00 0.00 H new ATOM 0 HB VAL A 12 2.837 2.044 1.335 1.00 0.00 H new ATOM 0 HG11 VAL A 12 3.607 1.850 -0.996 1.00 0.00 H new ATOM 0 HG12 VAL A 12 4.961 1.801 0.157 1.00 0.00 H new ATOM 0 HG13 VAL A 12 4.385 0.299 -0.603 1.00 0.00 H new ATOM 0 HG21 VAL A 12 1.391 0.987 -0.366 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.069 -0.603 0.054 1.00 0.00 H new ATOM 0 HG23 VAL A 12 1.117 0.303 1.253 1.00 0.00 H new ATOM 179 N LYS A 13 2.569 1.336 3.777 1.00 0.00 N ATOM 180 CA LYS A 13 1.690 1.480 4.877 1.00 0.00 C ATOM 181 C LYS A 13 0.442 2.130 4.344 1.00 0.00 C ATOM 182 O LYS A 13 0.528 3.045 3.553 1.00 0.00 O ATOM 183 CB LYS A 13 2.363 2.366 5.898 1.00 0.00 C ATOM 184 CG LYS A 13 2.552 1.755 7.261 1.00 0.00 C ATOM 185 CD LYS A 13 1.259 1.627 8.012 1.00 0.00 C ATOM 186 CE LYS A 13 1.517 1.242 9.453 1.00 0.00 C ATOM 187 NZ LYS A 13 2.152 -0.087 9.589 1.00 0.00 N ATOM 0 H LYS A 13 2.969 2.215 3.448 1.00 0.00 H new ATOM 0 HA LYS A 13 1.444 0.529 5.349 1.00 0.00 H new ATOM 0 HB2 LYS A 13 3.339 2.659 5.512 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.776 3.278 6.006 1.00 0.00 H new ATOM 0 HG2 LYS A 13 3.007 0.770 7.155 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.246 2.367 7.838 1.00 0.00 H new ATOM 0 HD2 LYS A 13 0.715 2.571 7.974 1.00 0.00 H new ATOM 0 HD3 LYS A 13 0.628 0.876 7.536 1.00 0.00 H new ATOM 0 HE2 LYS A 13 2.157 1.994 9.916 1.00 0.00 H new ATOM 0 HE3 LYS A 13 0.574 1.246 9.999 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 2.289 -0.305 10.597 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 1.540 -0.810 9.159 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 3.074 -0.082 9.107 1.00 0.00 H new ATOM 201 N VAL A 14 -0.689 1.651 4.730 1.00 0.00 N ATOM 202 CA VAL A 14 -1.941 2.157 4.209 1.00 0.00 C ATOM 203 C VAL A 14 -2.835 2.599 5.352 1.00 0.00 C ATOM 204 O VAL A 14 -2.786 2.029 6.420 1.00 0.00 O ATOM 205 CB VAL A 14 -2.654 1.072 3.329 1.00 0.00 C ATOM 206 CG1 VAL A 14 -4.044 1.501 2.897 1.00 0.00 C ATOM 207 CG2 VAL A 14 -1.819 0.758 2.096 1.00 0.00 C ATOM 0 H VAL A 14 -0.788 0.900 5.413 1.00 0.00 H new ATOM 0 HA VAL A 14 -1.735 3.019 3.574 1.00 0.00 H new ATOM 0 HB VAL A 14 -2.755 0.181 3.948 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -4.495 0.716 2.290 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -4.660 1.678 3.778 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -3.976 2.418 2.312 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.327 0.003 1.495 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -1.688 1.664 1.505 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -0.844 0.381 2.403 1.00 0.00 H new ATOM 217 N LYS A 15 -3.585 3.636 5.136 1.00 0.00 N ATOM 218 CA LYS A 15 -4.522 4.133 6.099 1.00 0.00 C ATOM 219 C LYS A 15 -5.764 4.551 5.328 1.00 0.00 C ATOM 220 O LYS A 15 -5.767 5.571 4.682 1.00 0.00 O ATOM 221 CB LYS A 15 -3.880 5.310 6.822 1.00 0.00 C ATOM 222 CG LYS A 15 -4.635 5.856 8.008 1.00 0.00 C ATOM 223 CD LYS A 15 -3.775 6.880 8.708 1.00 0.00 C ATOM 224 CE LYS A 15 -4.413 7.447 9.951 1.00 0.00 C ATOM 225 NZ LYS A 15 -3.512 8.421 10.608 1.00 0.00 N ATOM 0 H LYS A 15 -3.563 4.172 4.268 1.00 0.00 H new ATOM 0 HA LYS A 15 -4.797 3.389 6.847 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -2.888 5.006 7.158 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -3.740 6.118 6.104 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -5.571 6.310 7.682 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -4.894 5.049 8.694 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -2.822 6.423 8.974 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.556 7.694 8.017 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -5.354 7.932 9.693 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -4.650 6.640 10.644 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -3.972 8.798 11.461 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -2.624 7.949 10.873 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -3.306 9.201 9.952 1.00 0.00 H new ATOM 239 N TYR A 16 -6.802 3.759 5.400 1.00 0.00 N ATOM 240 CA TYR A 16 -7.957 3.925 4.550 1.00 0.00 C ATOM 241 C TYR A 16 -9.256 3.865 5.362 1.00 0.00 C ATOM 242 O TYR A 16 -9.540 2.860 6.027 1.00 0.00 O ATOM 243 CB TYR A 16 -7.938 2.811 3.476 1.00 0.00 C ATOM 244 CG TYR A 16 -9.044 2.891 2.444 1.00 0.00 C ATOM 245 CD1 TYR A 16 -10.288 2.332 2.685 1.00 0.00 C ATOM 246 CD2 TYR A 16 -8.838 3.528 1.228 1.00 0.00 C ATOM 247 CE1 TYR A 16 -11.298 2.407 1.750 1.00 0.00 C ATOM 248 CE2 TYR A 16 -9.847 3.610 0.282 1.00 0.00 C ATOM 249 CZ TYR A 16 -11.075 3.048 0.554 1.00 0.00 C ATOM 250 OH TYR A 16 -12.099 3.137 -0.379 1.00 0.00 O ATOM 0 H TYR A 16 -6.872 2.977 6.051 1.00 0.00 H new ATOM 0 HA TYR A 16 -7.918 4.905 4.074 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -6.978 2.842 2.960 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -7.999 1.845 3.977 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -10.470 1.828 3.623 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -7.875 3.967 1.016 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -12.261 1.964 1.956 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -9.672 4.110 -0.659 1.00 0.00 H new ATOM 0 HH TYR A 16 -11.780 3.621 -1.169 1.00 0.00 H new ATOM 351 N LYS A 23 -8.723 3.113 9.207 1.00 0.00 N ATOM 352 CA LYS A 23 -7.844 2.154 9.842 1.00 0.00 C ATOM 353 C LYS A 23 -6.564 2.016 9.068 1.00 0.00 C ATOM 354 O LYS A 23 -6.492 2.404 7.888 1.00 0.00 O ATOM 355 CB LYS A 23 -8.499 0.766 10.121 1.00 0.00 C ATOM 356 CG LYS A 23 -9.115 0.062 8.956 1.00 0.00 C ATOM 357 CD LYS A 23 -10.521 0.533 8.792 1.00 0.00 C ATOM 358 CE LYS A 23 -11.182 -0.106 7.638 1.00 0.00 C ATOM 359 NZ LYS A 23 -11.353 -1.572 7.810 1.00 0.00 N ATOM 0 HA LYS A 23 -7.621 2.560 10.829 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -7.739 0.112 10.549 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -9.268 0.901 10.881 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -8.543 0.262 8.050 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -9.095 -1.016 9.114 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -11.085 0.317 9.699 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -10.529 1.615 8.662 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -12.159 0.353 7.485 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -10.596 0.084 6.739 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -10.694 -2.074 7.182 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -11.155 -1.831 8.798 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -12.330 -1.838 7.571 1.00 0.00 H new ATOM 373 N ILE A 24 -5.576 1.474 9.713 1.00 0.00 N ATOM 374 CA ILE A 24 -4.258 1.367 9.169 1.00 0.00 C ATOM 375 C ILE A 24 -3.961 -0.100 8.811 1.00 0.00 C ATOM 376 O ILE A 24 -4.417 -1.017 9.497 1.00 0.00 O ATOM 377 CB ILE A 24 -3.249 1.862 10.239 1.00 0.00 C ATOM 378 CG1 ILE A 24 -3.681 3.235 10.774 1.00 0.00 C ATOM 379 CG2 ILE A 24 -1.858 1.960 9.657 1.00 0.00 C ATOM 380 CD1 ILE A 24 -2.910 3.688 11.988 1.00 0.00 C ATOM 0 H ILE A 24 -5.666 1.086 10.652 1.00 0.00 H new ATOM 0 HA ILE A 24 -4.173 1.971 8.265 1.00 0.00 H new ATOM 0 HB ILE A 24 -3.237 1.141 11.057 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -3.562 3.976 9.983 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -4.742 3.200 11.022 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -1.166 2.309 10.424 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -1.542 0.979 9.303 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -1.861 2.663 8.824 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -3.273 4.665 12.306 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -3.048 2.969 12.796 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -1.851 3.757 11.741 1.00 0.00 H new ATOM 392 N TYR A 25 -3.226 -0.303 7.732 1.00 0.00 N ATOM 393 CA TYR A 25 -2.844 -1.621 7.254 1.00 0.00 C ATOM 394 C TYR A 25 -1.391 -1.578 6.761 1.00 0.00 C ATOM 395 O TYR A 25 -0.839 -0.496 6.518 1.00 0.00 O ATOM 396 CB TYR A 25 -3.655 -2.014 6.010 1.00 0.00 C ATOM 397 CG TYR A 25 -5.163 -1.935 6.059 1.00 0.00 C ATOM 398 CD1 TYR A 25 -5.922 -3.015 6.473 1.00 0.00 C ATOM 399 CD2 TYR A 25 -5.828 -0.798 5.603 1.00 0.00 C ATOM 400 CE1 TYR A 25 -7.300 -2.965 6.444 1.00 0.00 C ATOM 401 CE2 TYR A 25 -7.200 -0.747 5.556 1.00 0.00 C ATOM 402 CZ TYR A 25 -7.931 -1.831 5.980 1.00 0.00 C ATOM 403 OH TYR A 25 -9.300 -1.789 5.912 1.00 0.00 O ATOM 0 H TYR A 25 -2.871 0.457 7.152 1.00 0.00 H new ATOM 0 HA TYR A 25 -3.004 -2.318 8.077 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -3.320 -1.383 5.187 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -3.388 -3.040 5.755 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -5.429 -3.909 6.824 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -5.254 0.058 5.281 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -7.881 -3.810 6.783 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -7.700 0.137 5.189 1.00 0.00 H new ATOM 0 HH TYR A 25 -9.574 -1.481 5.023 1.00 0.00 H new ATOM 413 N GLU A 26 -0.797 -2.736 6.608 1.00 0.00 N ATOM 414 CA GLU A 26 0.470 -2.890 5.910 1.00 0.00 C ATOM 415 C GLU A 26 0.170 -3.591 4.595 1.00 0.00 C ATOM 416 O GLU A 26 -0.443 -4.677 4.583 1.00 0.00 O ATOM 417 CB GLU A 26 1.471 -3.728 6.698 1.00 0.00 C ATOM 418 CG GLU A 26 2.029 -3.062 7.928 1.00 0.00 C ATOM 419 CD GLU A 26 3.068 -3.918 8.605 1.00 0.00 C ATOM 420 OE1 GLU A 26 4.202 -4.047 8.067 1.00 0.00 O ATOM 421 OE2 GLU A 26 2.786 -4.459 9.698 1.00 0.00 O ATOM 0 H GLU A 26 -1.178 -3.612 6.966 1.00 0.00 H new ATOM 0 HA GLU A 26 0.918 -1.906 5.767 1.00 0.00 H new ATOM 0 HB2 GLU A 26 0.989 -4.659 6.995 1.00 0.00 H new ATOM 0 HB3 GLU A 26 2.298 -3.993 6.040 1.00 0.00 H new ATOM 0 HG2 GLU A 26 2.470 -2.104 7.654 1.00 0.00 H new ATOM 0 HG3 GLU A 26 1.219 -2.852 8.627 1.00 0.00 H new ATOM 428 N ALA A 27 0.567 -3.005 3.508 1.00 0.00 N ATOM 429 CA ALA A 27 0.227 -3.537 2.216 1.00 0.00 C ATOM 430 C ALA A 27 1.441 -3.698 1.355 1.00 0.00 C ATOM 431 O ALA A 27 2.530 -3.355 1.748 1.00 0.00 O ATOM 432 CB ALA A 27 -0.766 -2.629 1.530 1.00 0.00 C ATOM 0 H ALA A 27 1.129 -2.154 3.485 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.217 -4.521 2.365 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -1.018 -3.039 0.552 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -1.669 -2.553 2.136 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -0.328 -1.638 1.406 1.00 0.00 H new ATOM 438 N SER A 28 1.252 -4.252 0.201 1.00 0.00 N ATOM 439 CA SER A 28 2.289 -4.376 -0.774 1.00 0.00 C ATOM 440 C SER A 28 1.724 -3.993 -2.125 1.00 0.00 C ATOM 441 O SER A 28 0.598 -4.396 -2.469 1.00 0.00 O ATOM 442 CB SER A 28 2.835 -5.795 -0.780 1.00 0.00 C ATOM 443 OG SER A 28 3.253 -6.162 0.532 1.00 0.00 O ATOM 0 H SER A 28 0.356 -4.638 -0.097 1.00 0.00 H new ATOM 0 HA SER A 28 3.118 -3.711 -0.534 1.00 0.00 H new ATOM 0 HB2 SER A 28 2.070 -6.486 -1.134 1.00 0.00 H new ATOM 0 HB3 SER A 28 3.674 -5.868 -1.472 1.00 0.00 H new ATOM 0 HG SER A 28 3.602 -7.078 0.520 1.00 0.00 H new ATOM 449 N ILE A 29 2.468 -3.182 -2.852 1.00 0.00 N ATOM 450 CA ILE A 29 2.037 -2.695 -4.152 1.00 0.00 C ATOM 451 C ILE A 29 1.950 -3.859 -5.121 1.00 0.00 C ATOM 452 O ILE A 29 2.908 -4.636 -5.258 1.00 0.00 O ATOM 453 CB ILE A 29 3.002 -1.610 -4.717 1.00 0.00 C ATOM 454 CG1 ILE A 29 3.219 -0.480 -3.697 1.00 0.00 C ATOM 455 CG2 ILE A 29 2.458 -1.038 -6.025 1.00 0.00 C ATOM 456 CD1 ILE A 29 1.947 0.212 -3.251 1.00 0.00 C ATOM 0 H ILE A 29 3.385 -2.842 -2.561 1.00 0.00 H new ATOM 0 HA ILE A 29 1.058 -2.232 -4.030 1.00 0.00 H new ATOM 0 HB ILE A 29 3.963 -2.086 -4.913 1.00 0.00 H new ATOM 0 HG12 ILE A 29 3.722 -0.889 -2.821 1.00 0.00 H new ATOM 0 HG13 ILE A 29 3.889 0.262 -4.132 1.00 0.00 H new ATOM 0 HG21 ILE A 29 3.145 -0.282 -6.405 1.00 0.00 H new ATOM 0 HG22 ILE A 29 2.358 -1.838 -6.758 1.00 0.00 H new ATOM 0 HG23 ILE A 29 1.483 -0.585 -5.846 1.00 0.00 H new ATOM 0 HD11 ILE A 29 2.191 0.995 -2.533 1.00 0.00 H new ATOM 0 HD12 ILE A 29 1.451 0.654 -4.115 1.00 0.00 H new ATOM 0 HD13 ILE A 29 1.282 -0.515 -2.784 1.00 0.00 H new ATOM 468 N LYS A 30 0.801 -4.006 -5.735 1.00 0.00 N ATOM 469 CA LYS A 30 0.546 -5.088 -6.651 1.00 0.00 C ATOM 470 C LYS A 30 0.430 -4.512 -8.083 1.00 0.00 C ATOM 471 O LYS A 30 0.776 -5.168 -9.062 1.00 0.00 O ATOM 472 CB LYS A 30 -0.760 -5.800 -6.197 1.00 0.00 C ATOM 473 CG LYS A 30 -0.917 -7.275 -6.599 1.00 0.00 C ATOM 474 CD LYS A 30 -1.120 -7.490 -8.088 1.00 0.00 C ATOM 475 CE LYS A 30 -2.463 -6.960 -8.563 1.00 0.00 C ATOM 476 NZ LYS A 30 -3.599 -7.678 -7.955 1.00 0.00 N ATOM 0 H LYS A 30 0.011 -3.372 -5.611 1.00 0.00 H new ATOM 0 HA LYS A 30 1.355 -5.818 -6.654 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -0.823 -5.735 -5.111 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -1.608 -5.245 -6.600 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -0.031 -7.824 -6.280 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -1.765 -7.699 -6.062 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -0.320 -6.995 -8.638 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -1.050 -8.554 -8.313 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -2.537 -5.899 -8.323 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -2.521 -7.046 -9.648 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -4.471 -7.452 -8.475 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -3.426 -8.703 -7.999 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -3.703 -7.386 -6.962 1.00 0.00 H new ATOM 490 N SER A 31 -0.059 -3.286 -8.181 1.00 0.00 N ATOM 491 CA SER A 31 -0.183 -2.579 -9.445 1.00 0.00 C ATOM 492 C SER A 31 -0.475 -1.111 -9.127 1.00 0.00 C ATOM 493 O SER A 31 -0.747 -0.768 -7.965 1.00 0.00 O ATOM 494 CB SER A 31 -1.320 -3.202 -10.304 1.00 0.00 C ATOM 495 OG SER A 31 -1.426 -2.600 -11.590 1.00 0.00 O ATOM 0 H SER A 31 -0.384 -2.749 -7.377 1.00 0.00 H new ATOM 0 HA SER A 31 0.738 -2.659 -10.023 1.00 0.00 H new ATOM 0 HB2 SER A 31 -1.139 -4.270 -10.421 1.00 0.00 H new ATOM 0 HB3 SER A 31 -2.268 -3.095 -9.777 1.00 0.00 H new ATOM 0 HG SER A 31 -2.152 -3.026 -12.092 1.00 0.00 H new ATOM 501 N THR A 32 -0.373 -0.245 -10.100 1.00 0.00 N ATOM 502 CA THR A 32 -0.690 1.148 -9.915 1.00 0.00 C ATOM 503 C THR A 32 -1.308 1.663 -11.191 1.00 0.00 C ATOM 504 O THR A 32 -0.858 1.308 -12.291 1.00 0.00 O ATOM 505 CB THR A 32 0.558 1.979 -9.625 1.00 0.00 C ATOM 506 OG1 THR A 32 1.424 1.260 -8.732 1.00 0.00 O ATOM 507 CG2 THR A 32 0.168 3.253 -8.945 1.00 0.00 C ATOM 0 H THR A 32 -0.068 -0.484 -11.043 1.00 0.00 H new ATOM 0 HA THR A 32 -1.369 1.236 -9.067 1.00 0.00 H new ATOM 0 HB THR A 32 1.064 2.184 -10.568 1.00 0.00 H new ATOM 0 HG1 THR A 32 1.360 1.646 -7.833 1.00 0.00 H new ATOM 0 HG21 THR A 32 1.061 3.844 -8.739 1.00 0.00 H new ATOM 0 HG22 THR A 32 -0.502 3.820 -9.591 1.00 0.00 H new ATOM 0 HG23 THR A 32 -0.340 3.025 -8.008 1.00 0.00 H new ATOM 515 N GLU A 33 -2.311 2.473 -11.053 1.00 0.00 N ATOM 516 CA GLU A 33 -3.013 3.045 -12.179 1.00 0.00 C ATOM 517 C GLU A 33 -3.477 4.427 -11.866 1.00 0.00 C ATOM 518 O GLU A 33 -3.648 4.791 -10.715 1.00 0.00 O ATOM 519 CB GLU A 33 -4.196 2.209 -12.657 1.00 0.00 C ATOM 520 CG GLU A 33 -3.820 0.920 -13.354 1.00 0.00 C ATOM 521 CD GLU A 33 -5.007 0.225 -13.946 1.00 0.00 C ATOM 522 OE1 GLU A 33 -5.683 -0.533 -13.238 1.00 0.00 O ATOM 523 OE2 GLU A 33 -5.297 0.434 -15.147 1.00 0.00 O ATOM 0 H GLU A 33 -2.677 2.765 -10.147 1.00 0.00 H new ATOM 0 HA GLU A 33 -2.289 3.066 -12.993 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -4.826 1.972 -11.799 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -4.798 2.812 -13.337 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -3.097 1.133 -14.141 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -3.330 0.255 -12.643 1.00 0.00 H new ATOM 530 N ILE A 34 -3.684 5.180 -12.877 1.00 0.00 N ATOM 531 CA ILE A 34 -4.088 6.538 -12.735 1.00 0.00 C ATOM 532 C ILE A 34 -5.535 6.652 -13.167 1.00 0.00 C ATOM 533 O ILE A 34 -5.905 6.175 -14.245 1.00 0.00 O ATOM 534 CB ILE A 34 -3.193 7.530 -13.578 1.00 0.00 C ATOM 535 CG1 ILE A 34 -1.709 7.559 -13.115 1.00 0.00 C ATOM 536 CG2 ILE A 34 -3.753 8.947 -13.542 1.00 0.00 C ATOM 537 CD1 ILE A 34 -0.917 6.281 -13.328 1.00 0.00 C ATOM 0 H ILE A 34 -3.578 4.873 -13.844 1.00 0.00 H new ATOM 0 HA ILE A 34 -3.968 6.823 -11.690 1.00 0.00 H new ATOM 0 HB ILE A 34 -3.217 7.148 -14.598 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -1.202 8.368 -13.640 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.686 7.804 -12.053 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.115 9.606 -14.131 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -4.761 8.951 -13.958 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.785 9.300 -12.511 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.102 6.420 -12.968 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.388 5.465 -12.779 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.896 6.039 -14.391 1.00 0.00 H new ATOM 549 N ASP A 35 -6.339 7.253 -12.337 1.00 0.00 N ATOM 550 CA ASP A 35 -7.744 7.455 -12.625 1.00 0.00 C ATOM 551 C ASP A 35 -8.085 8.917 -12.496 1.00 0.00 C ATOM 552 O ASP A 35 -8.152 9.460 -11.388 1.00 0.00 O ATOM 553 CB ASP A 35 -8.647 6.607 -11.720 1.00 0.00 C ATOM 554 CG ASP A 35 -10.122 6.877 -11.956 1.00 0.00 C ATOM 555 OD1 ASP A 35 -10.558 6.886 -13.121 1.00 0.00 O ATOM 556 OD2 ASP A 35 -10.870 7.108 -10.979 1.00 0.00 O ATOM 0 H ASP A 35 -6.043 7.622 -11.433 1.00 0.00 H new ATOM 0 HA ASP A 35 -7.926 7.129 -13.649 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -8.442 5.551 -11.894 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -8.406 6.811 -10.677 1.00 0.00 H new ATOM 561 N ASP A 36 -8.237 9.540 -13.638 1.00 0.00 N ATOM 562 CA ASP A 36 -8.567 10.955 -13.796 1.00 0.00 C ATOM 563 C ASP A 36 -7.577 11.851 -13.060 1.00 0.00 C ATOM 564 O ASP A 36 -7.886 12.440 -12.014 1.00 0.00 O ATOM 565 CB ASP A 36 -10.023 11.298 -13.425 1.00 0.00 C ATOM 566 CG ASP A 36 -10.472 12.620 -14.036 1.00 0.00 C ATOM 567 OD1 ASP A 36 -10.266 13.696 -13.436 1.00 0.00 O ATOM 568 OD2 ASP A 36 -11.025 12.593 -15.170 1.00 0.00 O ATOM 0 H ASP A 36 -8.131 9.061 -14.532 1.00 0.00 H new ATOM 0 HA ASP A 36 -8.478 11.158 -14.863 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -10.682 10.499 -13.766 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -10.118 11.349 -12.340 1.00 0.00 H new ATOM 573 N GLY A 37 -6.342 11.803 -13.516 1.00 0.00 N ATOM 574 CA GLY A 37 -5.300 12.684 -13.012 1.00 0.00 C ATOM 575 C GLY A 37 -4.615 12.214 -11.734 1.00 0.00 C ATOM 576 O GLY A 37 -3.464 12.593 -11.469 1.00 0.00 O ATOM 0 H GLY A 37 -6.030 11.158 -14.242 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -4.543 12.806 -13.787 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -5.734 13.668 -12.832 1.00 0.00 H new ATOM 580 N GLU A 38 -5.283 11.421 -10.935 1.00 0.00 N ATOM 581 CA GLU A 38 -4.690 10.960 -9.697 1.00 0.00 C ATOM 582 C GLU A 38 -4.346 9.507 -9.760 1.00 0.00 C ATOM 583 O GLU A 38 -5.032 8.715 -10.408 1.00 0.00 O ATOM 584 CB GLU A 38 -5.539 11.336 -8.471 1.00 0.00 C ATOM 585 CG GLU A 38 -6.974 10.838 -8.464 1.00 0.00 C ATOM 586 CD GLU A 38 -7.793 11.566 -7.416 1.00 0.00 C ATOM 587 OE1 GLU A 38 -7.756 12.818 -7.385 1.00 0.00 O ATOM 588 OE2 GLU A 38 -8.491 10.929 -6.624 1.00 0.00 O ATOM 0 H GLU A 38 -6.228 11.082 -11.113 1.00 0.00 H new ATOM 0 HA GLU A 38 -3.746 11.489 -9.568 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -5.041 10.954 -7.580 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -5.554 12.423 -8.386 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -7.420 10.986 -9.448 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -6.991 9.766 -8.265 1.00 0.00 H new ATOM 595 N VAL A 39 -3.283 9.161 -9.108 1.00 0.00 N ATOM 596 CA VAL A 39 -2.778 7.832 -9.163 1.00 0.00 C ATOM 597 C VAL A 39 -3.229 7.036 -7.950 1.00 0.00 C ATOM 598 O VAL A 39 -3.110 7.478 -6.783 1.00 0.00 O ATOM 599 CB VAL A 39 -1.222 7.818 -9.318 1.00 0.00 C ATOM 600 CG1 VAL A 39 -0.526 8.484 -8.141 1.00 0.00 C ATOM 601 CG2 VAL A 39 -0.695 6.408 -9.570 1.00 0.00 C ATOM 0 H VAL A 39 -2.741 9.796 -8.522 1.00 0.00 H new ATOM 0 HA VAL A 39 -3.190 7.350 -10.049 1.00 0.00 H new ATOM 0 HB VAL A 39 -0.983 8.412 -10.200 1.00 0.00 H new ATOM 0 HG11 VAL A 39 0.553 8.452 -8.291 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -0.851 9.522 -8.066 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -0.781 7.957 -7.222 1.00 0.00 H new ATOM 0 HG21 VAL A 39 0.390 6.438 -9.672 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -0.963 5.764 -8.732 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -1.135 6.013 -10.486 1.00 0.00 H new ATOM 611 N LEU A 40 -3.801 5.911 -8.222 1.00 0.00 N ATOM 612 CA LEU A 40 -4.241 5.038 -7.210 1.00 0.00 C ATOM 613 C LEU A 40 -3.482 3.770 -7.306 1.00 0.00 C ATOM 614 O LEU A 40 -2.973 3.404 -8.370 1.00 0.00 O ATOM 615 CB LEU A 40 -5.734 4.764 -7.248 1.00 0.00 C ATOM 616 CG LEU A 40 -6.661 5.956 -7.035 1.00 0.00 C ATOM 617 CD1 LEU A 40 -6.938 6.689 -8.328 1.00 0.00 C ATOM 618 CD2 LEU A 40 -7.916 5.500 -6.344 1.00 0.00 C ATOM 0 H LEU A 40 -3.974 5.576 -9.170 1.00 0.00 H new ATOM 0 HA LEU A 40 -4.054 5.529 -6.255 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -5.972 4.318 -8.213 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -5.961 4.018 -6.487 1.00 0.00 H new ATOM 0 HG LEU A 40 -6.166 6.681 -6.389 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -7.602 7.531 -8.134 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -6.001 7.055 -8.747 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -7.411 6.010 -9.037 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -8.578 6.353 -6.192 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -8.420 4.754 -6.959 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -7.661 5.062 -5.379 1.00 0.00 H new ATOM 630 N TYR A 41 -3.404 3.101 -6.240 1.00 0.00 N ATOM 631 CA TYR A 41 -2.594 1.944 -6.168 1.00 0.00 C ATOM 632 C TYR A 41 -3.434 0.756 -5.878 1.00 0.00 C ATOM 633 O TYR A 41 -4.425 0.841 -5.157 1.00 0.00 O ATOM 634 CB TYR A 41 -1.510 2.109 -5.089 1.00 0.00 C ATOM 635 CG TYR A 41 -0.513 3.228 -5.353 1.00 0.00 C ATOM 636 CD1 TYR A 41 -0.889 4.564 -5.265 1.00 0.00 C ATOM 637 CD2 TYR A 41 0.803 2.947 -5.674 1.00 0.00 C ATOM 638 CE1 TYR A 41 0.009 5.576 -5.494 1.00 0.00 C ATOM 639 CE2 TYR A 41 1.710 3.964 -5.909 1.00 0.00 C ATOM 640 CZ TYR A 41 1.301 5.279 -5.813 1.00 0.00 C ATOM 641 OH TYR A 41 2.198 6.302 -6.032 1.00 0.00 O ATOM 0 H TYR A 41 -3.899 3.331 -5.378 1.00 0.00 H new ATOM 0 HA TYR A 41 -2.100 1.802 -7.129 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -1.996 2.293 -4.131 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -0.965 1.170 -4.995 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -1.909 4.810 -5.011 1.00 0.00 H new ATOM 0 HD2 TYR A 41 1.127 1.919 -5.742 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -0.307 6.606 -5.422 1.00 0.00 H new ATOM 0 HE2 TYR A 41 2.733 3.731 -6.166 1.00 0.00 H new ATOM 0 HH TYR A 41 3.077 5.926 -6.248 1.00 0.00 H new ATOM 651 N LEU A 42 -3.044 -0.332 -6.426 1.00 0.00 N ATOM 652 CA LEU A 42 -3.683 -1.563 -6.188 1.00 0.00 C ATOM 653 C LEU A 42 -2.738 -2.322 -5.333 1.00 0.00 C ATOM 654 O LEU A 42 -1.656 -2.735 -5.778 1.00 0.00 O ATOM 655 CB LEU A 42 -3.961 -2.300 -7.499 1.00 0.00 C ATOM 656 CG LEU A 42 -4.584 -3.692 -7.377 1.00 0.00 C ATOM 657 CD1 LEU A 42 -5.870 -3.640 -6.576 1.00 0.00 C ATOM 658 CD2 LEU A 42 -4.848 -4.267 -8.754 1.00 0.00 C ATOM 0 H LEU A 42 -2.253 -0.390 -7.067 1.00 0.00 H new ATOM 0 HA LEU A 42 -4.653 -1.436 -5.708 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -4.623 -1.681 -8.105 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -3.022 -2.392 -8.045 1.00 0.00 H new ATOM 0 HG LEU A 42 -3.881 -4.338 -6.851 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -6.294 -4.641 -6.503 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -5.661 -3.261 -5.576 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -6.581 -2.980 -7.072 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -5.291 -5.258 -8.656 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -5.533 -3.615 -9.295 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -3.909 -4.342 -9.303 1.00 0.00 H new ATOM 670 N VAL A 43 -3.080 -2.414 -4.103 1.00 0.00 N ATOM 671 CA VAL A 43 -2.227 -2.980 -3.126 1.00 0.00 C ATOM 672 C VAL A 43 -2.916 -4.170 -2.519 1.00 0.00 C ATOM 673 O VAL A 43 -4.147 -4.247 -2.499 1.00 0.00 O ATOM 674 CB VAL A 43 -1.891 -1.926 -2.004 1.00 0.00 C ATOM 675 CG1 VAL A 43 -1.390 -0.630 -2.612 1.00 0.00 C ATOM 676 CG2 VAL A 43 -3.085 -1.657 -1.086 1.00 0.00 C ATOM 0 H VAL A 43 -3.977 -2.092 -3.739 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.292 -3.286 -3.595 1.00 0.00 H new ATOM 0 HB VAL A 43 -1.099 -2.357 -1.392 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -1.165 0.081 -1.818 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -0.487 -0.825 -3.191 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -2.157 -0.214 -3.265 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -2.804 -0.924 -0.329 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -3.917 -1.270 -1.675 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -3.386 -2.585 -0.599 1.00 0.00 H new ATOM 686 N HIS A 44 -2.165 -5.103 -2.071 1.00 0.00 N ATOM 687 CA HIS A 44 -2.750 -6.190 -1.364 1.00 0.00 C ATOM 688 C HIS A 44 -2.169 -6.172 0.003 1.00 0.00 C ATOM 689 O HIS A 44 -0.980 -5.863 0.168 1.00 0.00 O ATOM 690 CB HIS A 44 -2.556 -7.570 -2.056 1.00 0.00 C ATOM 691 CG HIS A 44 -1.168 -8.153 -1.996 1.00 0.00 C ATOM 692 ND1 HIS A 44 -0.753 -8.982 -0.976 1.00 0.00 N ATOM 693 CD2 HIS A 44 -0.107 -8.025 -2.827 1.00 0.00 C ATOM 694 CE1 HIS A 44 0.496 -9.330 -1.178 1.00 0.00 C ATOM 695 NE2 HIS A 44 0.915 -8.768 -2.296 1.00 0.00 N ATOM 0 H HIS A 44 -1.151 -5.142 -2.177 1.00 0.00 H new ATOM 0 HA HIS A 44 -3.832 -6.061 -1.339 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -3.247 -8.281 -1.603 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -2.842 -7.472 -3.103 1.00 0.00 H new ATOM 0 HD1 HIS A 44 -1.327 -9.279 -0.187 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -0.072 -7.446 -3.738 1.00 0.00 H new ATOM 0 HE1 HIS A 44 1.083 -9.970 -0.536 1.00 0.00 H new ATOM 704 N TYR A 45 -2.969 -6.436 0.966 1.00 0.00 N ATOM 705 CA TYR A 45 -2.511 -6.453 2.320 1.00 0.00 C ATOM 706 C TYR A 45 -1.800 -7.766 2.562 1.00 0.00 C ATOM 707 O TYR A 45 -2.026 -8.736 1.826 1.00 0.00 O ATOM 708 CB TYR A 45 -3.680 -6.244 3.296 1.00 0.00 C ATOM 709 CG TYR A 45 -4.489 -4.986 3.004 1.00 0.00 C ATOM 710 CD1 TYR A 45 -3.870 -3.758 2.834 1.00 0.00 C ATOM 711 CD2 TYR A 45 -5.860 -5.039 2.860 1.00 0.00 C ATOM 712 CE1 TYR A 45 -4.600 -2.617 2.534 1.00 0.00 C ATOM 713 CE2 TYR A 45 -6.597 -3.906 2.560 1.00 0.00 C ATOM 714 CZ TYR A 45 -5.967 -2.703 2.398 1.00 0.00 C ATOM 715 OH TYR A 45 -6.712 -1.573 2.101 1.00 0.00 O ATOM 0 H TYR A 45 -3.960 -6.647 0.848 1.00 0.00 H new ATOM 0 HA TYR A 45 -1.815 -5.632 2.494 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -4.340 -7.111 3.253 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -3.291 -6.190 4.313 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -2.797 -3.688 2.937 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -6.369 -5.984 2.984 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -4.099 -1.668 2.408 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -7.670 -3.972 2.454 1.00 0.00 H new ATOM 0 HH TYR A 45 -6.987 -1.135 2.933 1.00 0.00 H new ATOM 864 N GLU A 54 -6.877 -4.572 -2.931 1.00 0.00 N ATOM 865 CA GLU A 54 -7.821 -3.465 -3.051 1.00 0.00 C ATOM 866 C GLU A 54 -7.100 -2.155 -3.408 1.00 0.00 C ATOM 867 O GLU A 54 -5.874 -2.055 -3.309 1.00 0.00 O ATOM 868 CB GLU A 54 -8.643 -3.348 -1.747 1.00 0.00 C ATOM 869 CG GLU A 54 -9.831 -2.414 -1.823 1.00 0.00 C ATOM 870 CD GLU A 54 -10.762 -2.553 -0.660 1.00 0.00 C ATOM 871 OE1 GLU A 54 -11.647 -3.441 -0.708 1.00 0.00 O ATOM 872 OE2 GLU A 54 -10.655 -1.788 0.308 1.00 0.00 O ATOM 0 HA GLU A 54 -8.511 -3.665 -3.871 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -8.997 -4.340 -1.468 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -7.983 -3.009 -0.948 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -9.474 -1.385 -1.874 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -10.379 -2.607 -2.745 1.00 0.00 H new ATOM 879 N TRP A 55 -7.869 -1.170 -3.820 1.00 0.00 N ATOM 880 CA TRP A 55 -7.347 0.077 -4.303 1.00 0.00 C ATOM 881 C TRP A 55 -7.348 1.139 -3.246 1.00 0.00 C ATOM 882 O TRP A 55 -8.384 1.438 -2.632 1.00 0.00 O ATOM 883 CB TRP A 55 -8.182 0.571 -5.469 1.00 0.00 C ATOM 884 CG TRP A 55 -8.089 -0.296 -6.674 1.00 0.00 C ATOM 885 CD1 TRP A 55 -8.751 -1.470 -6.906 1.00 0.00 C ATOM 886 CD2 TRP A 55 -7.274 -0.057 -7.814 1.00 0.00 C ATOM 887 NE1 TRP A 55 -8.397 -1.968 -8.136 1.00 0.00 N ATOM 888 CE2 TRP A 55 -7.488 -1.117 -8.712 1.00 0.00 C ATOM 889 CE3 TRP A 55 -6.380 0.959 -8.163 1.00 0.00 C ATOM 890 CZ2 TRP A 55 -6.839 -1.189 -9.934 1.00 0.00 C ATOM 891 CZ3 TRP A 55 -5.737 0.883 -9.371 1.00 0.00 C ATOM 892 CH2 TRP A 55 -5.970 -0.180 -10.244 1.00 0.00 C ATOM 0 H TRP A 55 -8.888 -1.220 -3.826 1.00 0.00 H new ATOM 0 HA TRP A 55 -6.318 -0.109 -4.610 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -9.224 0.636 -5.157 1.00 0.00 H new ATOM 0 HB3 TRP A 55 -7.864 1.580 -5.732 1.00 0.00 H new ATOM 0 HD1 TRP A 55 -9.447 -1.936 -6.224 1.00 0.00 H new ATOM 0 HE1 TRP A 55 -8.752 -2.829 -8.553 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -6.199 1.787 -7.494 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 -7.013 -2.009 -10.615 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 -5.039 1.658 -9.651 1.00 0.00 H new ATOM 0 HH2 TRP A 55 -5.450 -0.207 -11.190 1.00 0.00 H new ATOM 903 N VAL A 56 -6.209 1.716 -3.047 1.00 0.00 N ATOM 904 CA VAL A 56 -6.038 2.812 -2.148 1.00 0.00 C ATOM 905 C VAL A 56 -5.257 3.876 -2.890 1.00 0.00 C ATOM 906 O VAL A 56 -4.419 3.562 -3.729 1.00 0.00 O ATOM 907 CB VAL A 56 -5.328 2.409 -0.812 1.00 0.00 C ATOM 908 CG1 VAL A 56 -6.137 1.353 -0.069 1.00 0.00 C ATOM 909 CG2 VAL A 56 -3.906 1.915 -1.050 1.00 0.00 C ATOM 0 H VAL A 56 -5.349 1.432 -3.516 1.00 0.00 H new ATOM 0 HA VAL A 56 -7.016 3.183 -1.841 1.00 0.00 H new ATOM 0 HB VAL A 56 -5.267 3.306 -0.196 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -5.626 1.087 0.856 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -7.126 1.749 0.163 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -6.239 0.466 -0.695 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -3.450 1.646 -0.097 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -3.929 1.041 -1.701 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -3.321 2.704 -1.522 1.00 0.00 H new ATOM 919 N LYS A 57 -5.557 5.100 -2.650 1.00 0.00 N ATOM 920 CA LYS A 57 -4.933 6.162 -3.366 1.00 0.00 C ATOM 921 C LYS A 57 -3.665 6.610 -2.655 1.00 0.00 C ATOM 922 O LYS A 57 -3.476 6.287 -1.492 1.00 0.00 O ATOM 923 CB LYS A 57 -5.950 7.278 -3.507 1.00 0.00 C ATOM 924 CG LYS A 57 -5.547 8.439 -4.374 1.00 0.00 C ATOM 925 CD LYS A 57 -6.767 9.214 -4.778 1.00 0.00 C ATOM 926 CE LYS A 57 -7.498 9.833 -3.598 1.00 0.00 C ATOM 927 NZ LYS A 57 -8.759 10.449 -4.029 1.00 0.00 N ATOM 0 H LYS A 57 -6.240 5.398 -1.954 1.00 0.00 H new ATOM 0 HA LYS A 57 -4.621 5.839 -4.359 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -6.870 6.854 -3.909 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -6.182 7.658 -2.512 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -4.855 9.086 -3.834 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -5.023 8.080 -5.259 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -6.476 10.003 -5.472 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -7.449 8.554 -5.314 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -7.700 9.068 -2.848 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -6.864 10.584 -3.125 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -8.758 11.457 -3.773 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -8.857 10.354 -5.060 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -9.556 9.973 -3.560 1.00 0.00 H new ATOM 941 N ALA A 58 -2.820 7.373 -3.361 1.00 0.00 N ATOM 942 CA ALA A 58 -1.537 7.891 -2.847 1.00 0.00 C ATOM 943 C ALA A 58 -1.711 8.628 -1.519 1.00 0.00 C ATOM 944 O ALA A 58 -0.822 8.635 -0.669 1.00 0.00 O ATOM 945 CB ALA A 58 -0.929 8.825 -3.876 1.00 0.00 C ATOM 0 H ALA A 58 -3.009 7.655 -4.323 1.00 0.00 H new ATOM 0 HA ALA A 58 -0.876 7.043 -2.668 1.00 0.00 H new ATOM 0 HB1 ALA A 58 0.019 9.211 -3.502 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -0.758 8.281 -4.805 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -1.611 9.655 -4.062 1.00 0.00 H new ATOM 951 N ASP A 59 -2.873 9.216 -1.357 1.00 0.00 N ATOM 952 CA ASP A 59 -3.247 9.956 -0.149 1.00 0.00 C ATOM 953 C ASP A 59 -3.413 9.030 1.061 1.00 0.00 C ATOM 954 O ASP A 59 -3.225 9.433 2.202 1.00 0.00 O ATOM 955 CB ASP A 59 -4.539 10.750 -0.406 1.00 0.00 C ATOM 956 CG ASP A 59 -5.145 11.372 0.845 1.00 0.00 C ATOM 957 OD1 ASP A 59 -4.707 12.458 1.272 1.00 0.00 O ATOM 958 OD2 ASP A 59 -6.100 10.785 1.403 1.00 0.00 O ATOM 0 H ASP A 59 -3.606 9.200 -2.066 1.00 0.00 H new ATOM 0 HA ASP A 59 -2.438 10.648 0.087 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -4.330 11.540 -1.127 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -5.275 10.088 -0.863 1.00 0.00 H new ATOM 963 N ARG A 60 -3.693 7.788 0.798 1.00 0.00 N ATOM 964 CA ARG A 60 -3.957 6.832 1.845 1.00 0.00 C ATOM 965 C ARG A 60 -2.752 5.949 2.119 1.00 0.00 C ATOM 966 O ARG A 60 -2.862 4.957 2.832 1.00 0.00 O ATOM 967 CB ARG A 60 -5.159 5.950 1.475 1.00 0.00 C ATOM 968 CG ARG A 60 -6.497 6.671 1.404 1.00 0.00 C ATOM 969 CD ARG A 60 -6.754 7.469 2.667 1.00 0.00 C ATOM 970 NE ARG A 60 -8.176 7.629 2.946 1.00 0.00 N ATOM 971 CZ ARG A 60 -8.815 8.804 3.067 1.00 0.00 C ATOM 972 NH1 ARG A 60 -8.202 9.939 2.766 1.00 0.00 N ATOM 973 NH2 ARG A 60 -10.080 8.833 3.450 1.00 0.00 N ATOM 0 H ARG A 60 -3.746 7.404 -0.146 1.00 0.00 H new ATOM 0 HA ARG A 60 -4.180 7.398 2.749 1.00 0.00 H new ATOM 0 HB2 ARG A 60 -4.964 5.485 0.509 1.00 0.00 H new ATOM 0 HB3 ARG A 60 -5.237 5.145 2.206 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -6.510 7.336 0.541 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -7.297 5.945 1.259 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -6.275 6.972 3.511 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -6.293 8.452 2.572 1.00 0.00 H new ATOM 0 HE ARG A 60 -8.730 6.780 3.058 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -7.236 9.926 2.439 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -8.696 10.826 2.861 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -10.571 7.963 3.654 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -10.565 9.726 3.542 1.00 0.00 H new ATOM 987 N ILE A 61 -1.612 6.304 1.575 1.00 0.00 N ATOM 988 CA ILE A 61 -0.448 5.484 1.711 1.00 0.00 C ATOM 989 C ILE A 61 0.687 6.243 2.401 1.00 0.00 C ATOM 990 O ILE A 61 0.897 7.437 2.152 1.00 0.00 O ATOM 991 CB ILE A 61 0.027 5.000 0.313 1.00 0.00 C ATOM 992 CG1 ILE A 61 -1.094 4.236 -0.390 1.00 0.00 C ATOM 993 CG2 ILE A 61 1.254 4.122 0.430 1.00 0.00 C ATOM 994 CD1 ILE A 61 -0.722 3.730 -1.757 1.00 0.00 C ATOM 0 H ILE A 61 -1.473 7.158 1.035 1.00 0.00 H new ATOM 0 HA ILE A 61 -0.713 4.625 2.327 1.00 0.00 H new ATOM 0 HB ILE A 61 0.288 5.878 -0.278 1.00 0.00 H new ATOM 0 HG12 ILE A 61 -1.390 3.391 0.232 1.00 0.00 H new ATOM 0 HG13 ILE A 61 -1.964 4.887 -0.478 1.00 0.00 H new ATOM 0 HG21 ILE A 61 1.565 3.797 -0.563 1.00 0.00 H new ATOM 0 HG22 ILE A 61 2.062 4.686 0.897 1.00 0.00 H new ATOM 0 HG23 ILE A 61 1.020 3.250 1.040 1.00 0.00 H new ATOM 0 HD11 ILE A 61 -1.569 3.199 -2.191 1.00 0.00 H new ATOM 0 HD12 ILE A 61 -0.455 4.572 -2.396 1.00 0.00 H new ATOM 0 HD13 ILE A 61 0.128 3.053 -1.675 1.00 0.00 H new ATOM 1006 N ILE A 62 1.402 5.554 3.254 1.00 0.00 N ATOM 1007 CA ILE A 62 2.580 6.082 3.872 1.00 0.00 C ATOM 1008 C ILE A 62 3.753 5.362 3.235 1.00 0.00 C ATOM 1009 O ILE A 62 3.877 4.132 3.347 1.00 0.00 O ATOM 1010 CB ILE A 62 2.683 5.844 5.424 1.00 0.00 C ATOM 1011 CG1 ILE A 62 1.445 6.325 6.213 1.00 0.00 C ATOM 1012 CG2 ILE A 62 3.943 6.499 5.976 1.00 0.00 C ATOM 1013 CD1 ILE A 62 0.317 5.308 6.330 1.00 0.00 C ATOM 0 H ILE A 62 1.176 4.601 3.538 1.00 0.00 H new ATOM 0 HA ILE A 62 2.563 7.162 3.726 1.00 0.00 H new ATOM 0 HB ILE A 62 2.731 4.764 5.561 1.00 0.00 H new ATOM 0 HG12 ILE A 62 1.761 6.610 7.216 1.00 0.00 H new ATOM 0 HG13 ILE A 62 1.055 7.223 5.734 1.00 0.00 H new ATOM 0 HG21 ILE A 62 4.002 6.327 7.051 1.00 0.00 H new ATOM 0 HG22 ILE A 62 4.819 6.069 5.491 1.00 0.00 H new ATOM 0 HG23 ILE A 62 3.911 7.571 5.782 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -0.505 5.740 6.901 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -0.035 5.039 5.334 1.00 0.00 H new ATOM 0 HD13 ILE A 62 0.682 4.416 6.839 1.00 0.00 H new ATOM 1025 N TRP A 63 4.555 6.095 2.533 1.00 0.00 N ATOM 1026 CA TRP A 63 5.720 5.554 1.893 1.00 0.00 C ATOM 1027 C TRP A 63 6.909 5.610 2.828 1.00 0.00 C ATOM 1028 O TRP A 63 7.001 6.525 3.660 1.00 0.00 O ATOM 1029 CB TRP A 63 6.029 6.319 0.607 1.00 0.00 C ATOM 1030 CG TRP A 63 5.008 6.113 -0.453 1.00 0.00 C ATOM 1031 CD1 TRP A 63 3.876 6.842 -0.672 1.00 0.00 C ATOM 1032 CD2 TRP A 63 5.028 5.092 -1.441 1.00 0.00 C ATOM 1033 NE1 TRP A 63 3.194 6.328 -1.740 1.00 0.00 N ATOM 1034 CE2 TRP A 63 3.884 5.250 -2.229 1.00 0.00 C ATOM 1035 CE3 TRP A 63 5.914 4.055 -1.732 1.00 0.00 C ATOM 1036 CZ2 TRP A 63 3.600 4.411 -3.289 1.00 0.00 C ATOM 1037 CZ3 TRP A 63 5.631 3.218 -2.789 1.00 0.00 C ATOM 1038 CH2 TRP A 63 4.482 3.400 -3.556 1.00 0.00 C ATOM 0 H TRP A 63 4.423 7.095 2.384 1.00 0.00 H new ATOM 0 HA TRP A 63 5.520 4.513 1.640 1.00 0.00 H new ATOM 0 HB2 TRP A 63 6.101 7.383 0.832 1.00 0.00 H new ATOM 0 HB3 TRP A 63 7.003 6.007 0.231 1.00 0.00 H new ATOM 0 HD1 TRP A 63 3.565 7.697 -0.089 1.00 0.00 H new ATOM 0 HE1 TRP A 63 2.315 6.688 -2.112 1.00 0.00 H new ATOM 0 HE3 TRP A 63 6.805 3.911 -1.140 1.00 0.00 H new ATOM 0 HZ2 TRP A 63 2.711 4.549 -3.887 1.00 0.00 H new ATOM 0 HZ3 TRP A 63 6.308 2.411 -3.026 1.00 0.00 H new ATOM 0 HH2 TRP A 63 4.284 2.729 -4.379 1.00 0.00 H new ATOM 1049 N PRO A 64 7.809 4.617 2.769 1.00 0.00 N ATOM 1050 CA PRO A 64 9.024 4.638 3.559 1.00 0.00 C ATOM 1051 C PRO A 64 9.995 5.662 3.020 1.00 0.00 C ATOM 1052 O PRO A 64 10.462 5.572 1.874 1.00 0.00 O ATOM 1053 CB PRO A 64 9.586 3.217 3.433 1.00 0.00 C ATOM 1054 CG PRO A 64 8.473 2.424 2.837 1.00 0.00 C ATOM 1055 CD PRO A 64 7.706 3.382 1.986 1.00 0.00 C ATOM 0 HA PRO A 64 8.844 4.916 4.597 1.00 0.00 H new ATOM 0 HB2 PRO A 64 10.472 3.196 2.798 1.00 0.00 H new ATOM 0 HB3 PRO A 64 9.880 2.819 4.404 1.00 0.00 H new ATOM 0 HG2 PRO A 64 8.857 1.594 2.244 1.00 0.00 H new ATOM 0 HG3 PRO A 64 7.839 1.995 3.613 1.00 0.00 H new ATOM 0 HD2 PRO A 64 8.143 3.489 0.993 1.00 0.00 H new ATOM 0 HD3 PRO A 64 6.671 3.069 1.847 1.00 0.00 H new