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 11 LYS NZ :NH3+ 142:sc= -1.13 (180deg=-3.56!) USER MOD Set 1.2: A 28 SER OG : rot 180:sc= -0.516 USER MOD Single : A 8 THR OG1 : rot -25:sc= 0.639 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 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 25 TYR OH : rot 71:sc= 1.23 USER MOD Single : A 30 LYS NZ :NH3+ -169:sc=-0.00865 (180deg=-0.143) USER MOD Single : A 31 SER OG : rot 180:sc= -0.115 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 HIS : no HD1:sc= -0.157 X(o=-0.16,f=-0.26) USER MOD Single : A 45 TYR OH : rot 30:sc= 1.31 USER MOD Single : A 57 LYS NZ :NH3+ -106:sc= 0.618 (180deg=0.338) USER MOD ----------------------------------------------------------------- ATOM 106 N THR A 8 6.175 -2.176 -7.257 1.00 0.00 N ATOM 107 CA THR A 8 5.810 -3.559 -7.216 1.00 0.00 C ATOM 108 C THR A 8 6.609 -4.324 -6.155 1.00 0.00 C ATOM 109 O THR A 8 7.843 -4.377 -6.196 1.00 0.00 O ATOM 110 CB THR A 8 6.047 -4.150 -8.608 1.00 0.00 C ATOM 111 OG1 THR A 8 7.259 -3.582 -9.142 1.00 0.00 O ATOM 112 CG2 THR A 8 4.898 -3.825 -9.544 1.00 0.00 C ATOM 0 HA THR A 8 4.760 -3.651 -6.939 1.00 0.00 H new ATOM 0 HB THR A 8 6.125 -5.234 -8.523 1.00 0.00 H new ATOM 0 HG1 THR A 8 7.423 -2.710 -8.726 1.00 0.00 H new ATOM 0 HG21 THR A 8 5.094 -4.258 -10.525 1.00 0.00 H new ATOM 0 HG22 THR A 8 3.973 -4.240 -9.143 1.00 0.00 H new ATOM 0 HG23 THR A 8 4.800 -2.743 -9.638 1.00 0.00 H new ATOM 120 N GLY A 9 5.908 -4.847 -5.174 1.00 0.00 N ATOM 121 CA GLY A 9 6.557 -5.603 -4.137 1.00 0.00 C ATOM 122 C GLY A 9 7.024 -4.738 -2.984 1.00 0.00 C ATOM 123 O GLY A 9 7.612 -5.241 -2.021 1.00 0.00 O ATOM 0 H GLY A 9 4.896 -4.762 -5.076 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.869 -6.361 -3.761 1.00 0.00 H new ATOM 0 HA3 GLY A 9 7.412 -6.130 -4.559 1.00 0.00 H new ATOM 127 N THR A 10 6.784 -3.450 -3.070 1.00 0.00 N ATOM 128 CA THR A 10 7.147 -2.560 -2.004 1.00 0.00 C ATOM 129 C THR A 10 6.118 -2.671 -0.884 1.00 0.00 C ATOM 130 O THR A 10 4.902 -2.666 -1.137 1.00 0.00 O ATOM 131 CB THR A 10 7.244 -1.105 -2.499 1.00 0.00 C ATOM 132 OG1 THR A 10 8.202 -1.032 -3.569 1.00 0.00 O ATOM 133 CG2 THR A 10 7.673 -0.154 -1.384 1.00 0.00 C ATOM 0 H THR A 10 6.339 -3.000 -3.870 1.00 0.00 H new ATOM 0 HA THR A 10 8.130 -2.846 -1.629 1.00 0.00 H new ATOM 0 HB THR A 10 6.255 -0.802 -2.843 1.00 0.00 H new ATOM 0 HG1 THR A 10 8.266 -0.108 -3.888 1.00 0.00 H new ATOM 0 HG21 THR A 10 7.729 0.862 -1.774 1.00 0.00 H new ATOM 0 HG22 THR A 10 6.945 -0.192 -0.574 1.00 0.00 H new ATOM 0 HG23 THR A 10 8.651 -0.453 -1.007 1.00 0.00 H new ATOM 141 N LYS A 11 6.605 -2.816 0.322 1.00 0.00 N ATOM 142 CA LYS A 11 5.761 -2.925 1.483 1.00 0.00 C ATOM 143 C LYS A 11 5.445 -1.520 1.961 1.00 0.00 C ATOM 144 O LYS A 11 6.348 -0.698 2.112 1.00 0.00 O ATOM 145 CB LYS A 11 6.464 -3.690 2.615 1.00 0.00 C ATOM 146 CG LYS A 11 7.037 -5.060 2.246 1.00 0.00 C ATOM 147 CD LYS A 11 5.973 -6.108 1.889 1.00 0.00 C ATOM 148 CE LYS A 11 5.106 -6.581 3.087 1.00 0.00 C ATOM 149 NZ LYS A 11 4.184 -5.546 3.631 1.00 0.00 N ATOM 0 H LYS A 11 7.603 -2.862 0.526 1.00 0.00 H new ATOM 0 HA LYS A 11 4.856 -3.471 1.217 1.00 0.00 H new ATOM 0 HB2 LYS A 11 7.275 -3.070 2.996 1.00 0.00 H new ATOM 0 HB3 LYS A 11 5.754 -3.823 3.431 1.00 0.00 H new ATOM 0 HG2 LYS A 11 7.715 -4.943 1.400 1.00 0.00 H new ATOM 0 HG3 LYS A 11 7.631 -5.431 3.081 1.00 0.00 H new ATOM 0 HD2 LYS A 11 5.317 -5.694 1.123 1.00 0.00 H new ATOM 0 HD3 LYS A 11 6.468 -6.975 1.451 1.00 0.00 H new ATOM 0 HE2 LYS A 11 4.518 -7.444 2.775 1.00 0.00 H new ATOM 0 HE3 LYS A 11 5.766 -6.917 3.886 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 3.284 -5.991 3.901 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.615 -5.101 4.466 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.008 -4.822 2.906 1.00 0.00 H new ATOM 163 N VAL A 12 4.197 -1.248 2.178 1.00 0.00 N ATOM 164 CA VAL A 12 3.750 0.064 2.598 1.00 0.00 C ATOM 165 C VAL A 12 2.747 -0.089 3.714 1.00 0.00 C ATOM 166 O VAL A 12 2.382 -1.211 4.071 1.00 0.00 O ATOM 167 CB VAL A 12 3.075 0.846 1.429 1.00 0.00 C ATOM 168 CG1 VAL A 12 4.062 1.115 0.312 1.00 0.00 C ATOM 169 CG2 VAL A 12 1.860 0.085 0.891 1.00 0.00 C ATOM 0 H VAL A 12 3.445 -1.929 2.071 1.00 0.00 H new ATOM 0 HA VAL A 12 4.624 0.625 2.930 1.00 0.00 H new ATOM 0 HB VAL A 12 2.736 1.803 1.825 1.00 0.00 H new ATOM 0 HG11 VAL A 12 3.565 1.661 -0.489 1.00 0.00 H new ATOM 0 HG12 VAL A 12 4.892 1.709 0.695 1.00 0.00 H new ATOM 0 HG13 VAL A 12 4.441 0.169 -0.075 1.00 0.00 H new ATOM 0 HG21 VAL A 12 1.407 0.651 0.077 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.176 -0.891 0.522 1.00 0.00 H new ATOM 0 HG23 VAL A 12 1.131 -0.048 1.690 1.00 0.00 H new ATOM 179 N LYS A 13 2.310 0.996 4.260 1.00 0.00 N ATOM 180 CA LYS A 13 1.281 0.964 5.245 1.00 0.00 C ATOM 181 C LYS A 13 0.139 1.780 4.723 1.00 0.00 C ATOM 182 O LYS A 13 0.351 2.732 3.985 1.00 0.00 O ATOM 183 CB LYS A 13 1.790 1.431 6.614 1.00 0.00 C ATOM 184 CG LYS A 13 0.734 1.453 7.720 1.00 0.00 C ATOM 185 CD LYS A 13 1.369 1.494 9.104 1.00 0.00 C ATOM 186 CE LYS A 13 2.462 2.538 9.192 1.00 0.00 C ATOM 187 NZ LYS A 13 3.073 2.592 10.528 1.00 0.00 N ATOM 0 H LYS A 13 2.655 1.929 4.037 1.00 0.00 H new ATOM 0 HA LYS A 13 0.940 -0.057 5.417 1.00 0.00 H new ATOM 0 HB2 LYS A 13 2.606 0.778 6.924 1.00 0.00 H new ATOM 0 HB3 LYS A 13 2.206 2.433 6.508 1.00 0.00 H new ATOM 0 HG2 LYS A 13 0.089 2.322 7.590 1.00 0.00 H new ATOM 0 HG3 LYS A 13 0.101 0.570 7.636 1.00 0.00 H new ATOM 0 HD2 LYS A 13 0.602 1.707 9.849 1.00 0.00 H new ATOM 0 HD3 LYS A 13 1.782 0.514 9.343 1.00 0.00 H new ATOM 0 HE2 LYS A 13 3.231 2.319 8.451 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.049 3.516 8.944 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 3.815 3.320 10.541 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 2.345 2.826 11.233 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 3.491 1.667 10.756 1.00 0.00 H new ATOM 201 N VAL A 14 -1.043 1.401 5.044 1.00 0.00 N ATOM 202 CA VAL A 14 -2.194 2.016 4.496 1.00 0.00 C ATOM 203 C VAL A 14 -3.144 2.401 5.610 1.00 0.00 C ATOM 204 O VAL A 14 -3.383 1.624 6.539 1.00 0.00 O ATOM 205 CB VAL A 14 -2.904 1.062 3.479 1.00 0.00 C ATOM 206 CG1 VAL A 14 -4.172 1.679 2.947 1.00 0.00 C ATOM 207 CG2 VAL A 14 -1.983 0.707 2.309 1.00 0.00 C ATOM 0 H VAL A 14 -1.241 0.647 5.702 1.00 0.00 H new ATOM 0 HA VAL A 14 -1.889 2.914 3.958 1.00 0.00 H new ATOM 0 HB VAL A 14 -3.152 0.149 4.021 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -4.643 0.993 2.243 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -4.855 1.876 3.773 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -3.936 2.614 2.440 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.507 0.043 1.622 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -1.694 1.618 1.784 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -1.091 0.207 2.687 1.00 0.00 H new ATOM 217 N LYS A 15 -3.611 3.606 5.538 1.00 0.00 N ATOM 218 CA LYS A 15 -4.600 4.134 6.423 1.00 0.00 C ATOM 219 C LYS A 15 -5.731 4.489 5.501 1.00 0.00 C ATOM 220 O LYS A 15 -5.636 5.475 4.804 1.00 0.00 O ATOM 221 CB LYS A 15 -4.014 5.404 7.065 1.00 0.00 C ATOM 222 CG LYS A 15 -4.862 6.100 8.120 1.00 0.00 C ATOM 223 CD LYS A 15 -4.115 7.315 8.669 1.00 0.00 C ATOM 224 CE LYS A 15 -4.877 8.016 9.784 1.00 0.00 C ATOM 225 NZ LYS A 15 -4.171 9.230 10.264 1.00 0.00 N ATOM 0 H LYS A 15 -3.302 4.276 4.834 1.00 0.00 H new ATOM 0 HA LYS A 15 -4.912 3.459 7.220 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -3.057 5.144 7.517 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -3.807 6.121 6.270 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -5.813 6.412 7.687 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -5.092 5.407 8.929 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -3.141 7.000 9.042 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.933 8.021 7.859 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -5.869 8.291 9.427 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -5.018 7.326 10.616 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -4.725 9.676 11.023 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -3.234 8.965 10.629 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.059 9.901 9.477 1.00 0.00 H new ATOM 239 N TYR A 16 -6.771 3.689 5.458 1.00 0.00 N ATOM 240 CA TYR A 16 -7.790 3.872 4.429 1.00 0.00 C ATOM 241 C TYR A 16 -9.180 3.458 4.879 1.00 0.00 C ATOM 242 O TYR A 16 -9.380 2.366 5.432 1.00 0.00 O ATOM 243 CB TYR A 16 -7.356 3.095 3.168 1.00 0.00 C ATOM 244 CG TYR A 16 -8.362 3.001 2.032 1.00 0.00 C ATOM 245 CD1 TYR A 16 -8.728 4.112 1.281 1.00 0.00 C ATOM 246 CD2 TYR A 16 -8.923 1.781 1.704 1.00 0.00 C ATOM 247 CE1 TYR A 16 -9.634 3.996 0.238 1.00 0.00 C ATOM 248 CE2 TYR A 16 -9.816 1.659 0.669 1.00 0.00 C ATOM 249 CZ TYR A 16 -10.171 2.760 -0.060 1.00 0.00 C ATOM 250 OH TYR A 16 -11.072 2.627 -1.096 1.00 0.00 O ATOM 0 H TYR A 16 -6.940 2.919 6.105 1.00 0.00 H new ATOM 0 HA TYR A 16 -7.866 4.937 4.211 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -6.450 3.560 2.780 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -7.091 2.082 3.470 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -8.302 5.077 1.513 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -8.653 0.905 2.275 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -9.917 4.866 -0.337 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -10.238 0.694 0.430 1.00 0.00 H new ATOM 0 HH TYR A 16 -11.350 1.690 -1.170 1.00 0.00 H new ATOM 351 N LYS A 23 -9.174 1.897 8.546 1.00 0.00 N ATOM 352 CA LYS A 23 -8.313 0.973 9.215 1.00 0.00 C ATOM 353 C LYS A 23 -6.894 1.254 8.811 1.00 0.00 C ATOM 354 O LYS A 23 -6.648 1.735 7.696 1.00 0.00 O ATOM 355 CB LYS A 23 -8.635 -0.493 8.842 1.00 0.00 C ATOM 356 CG LYS A 23 -10.018 -1.023 9.236 1.00 0.00 C ATOM 357 CD LYS A 23 -11.160 -0.487 8.375 1.00 0.00 C ATOM 358 CE LYS A 23 -11.038 -0.920 6.914 1.00 0.00 C ATOM 359 NZ LYS A 23 -12.205 -0.490 6.118 1.00 0.00 N ATOM 0 HA LYS A 23 -8.460 1.098 10.288 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -8.526 -0.600 7.763 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -7.883 -1.133 9.303 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -10.010 -2.111 9.173 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -10.211 -0.765 10.277 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -12.111 -0.837 8.777 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -11.173 0.602 8.429 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -10.129 -0.499 6.484 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -10.942 -2.005 6.863 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -12.087 -0.801 5.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -13.069 -0.912 6.513 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -12.282 0.547 6.147 1.00 0.00 H new ATOM 373 N ILE A 24 -5.981 1.006 9.705 1.00 0.00 N ATOM 374 CA ILE A 24 -4.587 1.094 9.397 1.00 0.00 C ATOM 375 C ILE A 24 -4.050 -0.314 9.350 1.00 0.00 C ATOM 376 O ILE A 24 -4.227 -1.099 10.298 1.00 0.00 O ATOM 377 CB ILE A 24 -3.816 1.895 10.454 1.00 0.00 C ATOM 378 CG1 ILE A 24 -4.469 3.264 10.639 1.00 0.00 C ATOM 379 CG2 ILE A 24 -2.355 2.059 10.003 1.00 0.00 C ATOM 380 CD1 ILE A 24 -3.993 4.002 11.858 1.00 0.00 C ATOM 0 H ILE A 24 -6.184 0.737 10.668 1.00 0.00 H new ATOM 0 HA ILE A 24 -4.461 1.610 8.445 1.00 0.00 H new ATOM 0 HB ILE A 24 -3.838 1.364 11.406 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -4.271 3.873 9.757 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -5.550 3.135 10.702 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -1.805 2.628 10.752 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -1.898 1.076 9.885 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -2.325 2.589 9.051 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -4.501 4.964 11.922 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -4.215 3.414 12.749 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -2.917 4.163 11.789 1.00 0.00 H new ATOM 392 N TYR A 25 -3.469 -0.640 8.257 1.00 0.00 N ATOM 393 CA TYR A 25 -2.947 -1.948 7.979 1.00 0.00 C ATOM 394 C TYR A 25 -1.756 -1.843 7.057 1.00 0.00 C ATOM 395 O TYR A 25 -1.522 -0.791 6.486 1.00 0.00 O ATOM 396 CB TYR A 25 -4.045 -2.906 7.423 1.00 0.00 C ATOM 397 CG TYR A 25 -5.194 -2.283 6.601 1.00 0.00 C ATOM 398 CD1 TYR A 25 -5.016 -1.190 5.753 1.00 0.00 C ATOM 399 CD2 TYR A 25 -6.469 -2.814 6.699 1.00 0.00 C ATOM 400 CE1 TYR A 25 -6.077 -0.661 5.036 1.00 0.00 C ATOM 401 CE2 TYR A 25 -7.525 -2.296 5.984 1.00 0.00 C ATOM 402 CZ TYR A 25 -7.328 -1.222 5.156 1.00 0.00 C ATOM 403 OH TYR A 25 -8.388 -0.722 4.424 1.00 0.00 O ATOM 0 H TYR A 25 -3.332 0.018 7.490 1.00 0.00 H new ATOM 0 HA TYR A 25 -2.609 -2.392 8.916 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -3.554 -3.653 6.799 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -4.486 -3.436 8.267 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -4.035 -0.749 5.654 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -6.639 -3.656 7.353 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -5.923 0.188 4.386 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -8.507 -2.735 6.075 1.00 0.00 H new ATOM 0 HH TYR A 25 -8.271 -0.954 3.479 1.00 0.00 H new ATOM 413 N GLU A 26 -0.990 -2.890 6.929 1.00 0.00 N ATOM 414 CA GLU A 26 0.184 -2.854 6.083 1.00 0.00 C ATOM 415 C GLU A 26 -0.021 -3.666 4.826 1.00 0.00 C ATOM 416 O GLU A 26 -0.517 -4.789 4.876 1.00 0.00 O ATOM 417 CB GLU A 26 1.426 -3.322 6.820 1.00 0.00 C ATOM 418 CG GLU A 26 1.953 -2.352 7.870 1.00 0.00 C ATOM 419 CD GLU A 26 3.239 -2.847 8.469 1.00 0.00 C ATOM 420 OE1 GLU A 26 4.249 -2.937 7.736 1.00 0.00 O ATOM 421 OE2 GLU A 26 3.275 -3.152 9.682 1.00 0.00 O ATOM 0 H GLU A 26 -1.152 -3.782 7.397 1.00 0.00 H new ATOM 0 HA GLU A 26 0.338 -1.813 5.799 1.00 0.00 H new ATOM 0 HB2 GLU A 26 1.207 -4.274 7.304 1.00 0.00 H new ATOM 0 HB3 GLU A 26 2.214 -3.509 6.091 1.00 0.00 H new ATOM 0 HG2 GLU A 26 2.112 -1.373 7.418 1.00 0.00 H new ATOM 0 HG3 GLU A 26 1.209 -2.223 8.656 1.00 0.00 H new ATOM 428 N ALA A 27 0.406 -3.119 3.713 1.00 0.00 N ATOM 429 CA ALA A 27 0.167 -3.705 2.416 1.00 0.00 C ATOM 430 C ALA A 27 1.433 -3.779 1.590 1.00 0.00 C ATOM 431 O ALA A 27 2.525 -3.458 2.065 1.00 0.00 O ATOM 432 CB ALA A 27 -0.870 -2.899 1.669 1.00 0.00 C ATOM 0 H ALA A 27 0.934 -2.247 3.682 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.193 -4.721 2.577 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -1.045 -3.348 0.691 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -1.801 -2.890 2.236 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -0.513 -1.877 1.541 1.00 0.00 H new ATOM 438 N SER A 28 1.286 -4.267 0.388 1.00 0.00 N ATOM 439 CA SER A 28 2.344 -4.323 -0.582 1.00 0.00 C ATOM 440 C SER A 28 1.743 -3.931 -1.927 1.00 0.00 C ATOM 441 O SER A 28 0.607 -4.328 -2.228 1.00 0.00 O ATOM 442 CB SER A 28 2.879 -5.737 -0.641 1.00 0.00 C ATOM 443 OG SER A 28 3.090 -6.226 0.673 1.00 0.00 O ATOM 0 H SER A 28 0.403 -4.647 0.048 1.00 0.00 H new ATOM 0 HA SER A 28 3.162 -3.651 -0.323 1.00 0.00 H new ATOM 0 HB2 SER A 28 2.175 -6.380 -1.170 1.00 0.00 H new ATOM 0 HB3 SER A 28 3.814 -5.759 -1.201 1.00 0.00 H new ATOM 0 HG SER A 28 3.435 -7.142 0.630 1.00 0.00 H new ATOM 449 N ILE A 29 2.460 -3.155 -2.705 1.00 0.00 N ATOM 450 CA ILE A 29 1.937 -2.650 -3.972 1.00 0.00 C ATOM 451 C ILE A 29 1.981 -3.722 -5.068 1.00 0.00 C ATOM 452 O ILE A 29 2.984 -4.443 -5.218 1.00 0.00 O ATOM 453 CB ILE A 29 2.721 -1.402 -4.464 1.00 0.00 C ATOM 454 CG1 ILE A 29 2.858 -0.340 -3.355 1.00 0.00 C ATOM 455 CG2 ILE A 29 2.065 -0.800 -5.709 1.00 0.00 C ATOM 456 CD1 ILE A 29 1.549 0.150 -2.781 1.00 0.00 C ATOM 0 H ILE A 29 3.411 -2.854 -2.490 1.00 0.00 H new ATOM 0 HA ILE A 29 0.901 -2.369 -3.782 1.00 0.00 H new ATOM 0 HB ILE A 29 3.725 -1.734 -4.729 1.00 0.00 H new ATOM 0 HG12 ILE A 29 3.460 -0.755 -2.547 1.00 0.00 H new ATOM 0 HG13 ILE A 29 3.405 0.514 -3.755 1.00 0.00 H new ATOM 0 HG21 ILE A 29 2.633 0.072 -6.034 1.00 0.00 H new ATOM 0 HG22 ILE A 29 2.051 -1.542 -6.508 1.00 0.00 H new ATOM 0 HG23 ILE A 29 1.044 -0.501 -5.474 1.00 0.00 H new ATOM 0 HD11 ILE A 29 1.746 0.894 -2.009 1.00 0.00 H new ATOM 0 HD12 ILE A 29 0.950 0.599 -3.573 1.00 0.00 H new ATOM 0 HD13 ILE A 29 1.006 -0.689 -2.346 1.00 0.00 H new ATOM 468 N LYS A 30 0.891 -3.822 -5.808 1.00 0.00 N ATOM 469 CA LYS A 30 0.756 -4.733 -6.924 1.00 0.00 C ATOM 470 C LYS A 30 0.897 -3.937 -8.228 1.00 0.00 C ATOM 471 O LYS A 30 1.785 -4.206 -9.033 1.00 0.00 O ATOM 472 CB LYS A 30 -0.627 -5.447 -6.843 1.00 0.00 C ATOM 473 CG LYS A 30 -0.858 -6.652 -7.791 1.00 0.00 C ATOM 474 CD LYS A 30 -0.980 -6.261 -9.258 1.00 0.00 C ATOM 475 CE LYS A 30 -1.222 -7.462 -10.160 1.00 0.00 C ATOM 476 NZ LYS A 30 -0.119 -8.445 -10.099 1.00 0.00 N ATOM 0 H LYS A 30 0.057 -3.258 -5.643 1.00 0.00 H new ATOM 0 HA LYS A 30 1.533 -5.497 -6.894 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -0.770 -5.791 -5.819 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -1.402 -4.707 -7.042 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -0.033 -7.355 -7.679 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -1.765 -7.174 -7.486 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -1.799 -5.551 -9.375 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -0.069 -5.752 -9.572 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -2.154 -7.948 -9.871 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -1.345 -7.122 -11.188 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -0.236 -9.145 -10.859 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 0.790 -7.954 -10.217 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -0.135 -8.928 -9.178 1.00 0.00 H new ATOM 490 N SER A 31 0.037 -2.958 -8.417 1.00 0.00 N ATOM 491 CA SER A 31 0.026 -2.174 -9.632 1.00 0.00 C ATOM 492 C SER A 31 -0.433 -0.745 -9.348 1.00 0.00 C ATOM 493 O SER A 31 -0.711 -0.393 -8.179 1.00 0.00 O ATOM 494 CB SER A 31 -0.894 -2.849 -10.648 1.00 0.00 C ATOM 495 OG SER A 31 -2.158 -3.110 -10.067 1.00 0.00 O ATOM 0 H SER A 31 -0.671 -2.685 -7.735 1.00 0.00 H new ATOM 0 HA SER A 31 1.036 -2.119 -10.039 1.00 0.00 H new ATOM 0 HB2 SER A 31 -1.013 -2.209 -11.523 1.00 0.00 H new ATOM 0 HB3 SER A 31 -0.445 -3.780 -10.993 1.00 0.00 H new ATOM 0 HG SER A 31 -2.739 -3.541 -10.728 1.00 0.00 H new ATOM 501 N THR A 32 -0.511 0.064 -10.391 1.00 0.00 N ATOM 502 CA THR A 32 -0.897 1.446 -10.271 1.00 0.00 C ATOM 503 C THR A 32 -1.850 1.794 -11.422 1.00 0.00 C ATOM 504 O THR A 32 -1.703 1.255 -12.516 1.00 0.00 O ATOM 505 CB THR A 32 0.347 2.346 -10.427 1.00 0.00 C ATOM 506 OG1 THR A 32 1.564 1.590 -10.178 1.00 0.00 O ATOM 507 CG2 THR A 32 0.294 3.481 -9.450 1.00 0.00 C ATOM 0 H THR A 32 -0.306 -0.228 -11.347 1.00 0.00 H new ATOM 0 HA THR A 32 -1.368 1.602 -9.300 1.00 0.00 H new ATOM 0 HB THR A 32 0.352 2.728 -11.448 1.00 0.00 H new ATOM 0 HG1 THR A 32 2.341 2.177 -10.283 1.00 0.00 H new ATOM 0 HG21 THR A 32 1.178 4.107 -9.572 1.00 0.00 H new ATOM 0 HG22 THR A 32 -0.601 4.076 -9.632 1.00 0.00 H new ATOM 0 HG23 THR A 32 0.266 3.086 -8.434 1.00 0.00 H new ATOM 515 N GLU A 33 -2.815 2.646 -11.188 1.00 0.00 N ATOM 516 CA GLU A 33 -3.658 3.129 -12.263 1.00 0.00 C ATOM 517 C GLU A 33 -3.846 4.612 -12.101 1.00 0.00 C ATOM 518 O GLU A 33 -3.721 5.132 -11.004 1.00 0.00 O ATOM 519 CB GLU A 33 -5.041 2.449 -12.328 1.00 0.00 C ATOM 520 CG GLU A 33 -6.017 2.813 -11.207 1.00 0.00 C ATOM 521 CD GLU A 33 -7.422 2.304 -11.480 1.00 0.00 C ATOM 522 OE1 GLU A 33 -8.008 2.675 -12.521 1.00 0.00 O ATOM 523 OE2 GLU A 33 -7.964 1.506 -10.687 1.00 0.00 O ATOM 0 H GLU A 33 -3.040 3.022 -10.267 1.00 0.00 H new ATOM 0 HA GLU A 33 -3.150 2.884 -13.196 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -5.504 2.700 -13.282 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -4.894 1.369 -12.320 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -5.658 2.396 -10.266 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -6.042 3.896 -11.087 1.00 0.00 H new ATOM 530 N ILE A 34 -4.102 5.290 -13.168 1.00 0.00 N ATOM 531 CA ILE A 34 -4.396 6.690 -13.110 1.00 0.00 C ATOM 532 C ILE A 34 -5.807 6.842 -13.606 1.00 0.00 C ATOM 533 O ILE A 34 -6.122 6.470 -14.742 1.00 0.00 O ATOM 534 CB ILE A 34 -3.435 7.599 -13.960 1.00 0.00 C ATOM 535 CG1 ILE A 34 -1.970 7.596 -13.450 1.00 0.00 C ATOM 536 CG2 ILE A 34 -3.950 9.041 -13.993 1.00 0.00 C ATOM 537 CD1 ILE A 34 -1.252 6.269 -13.504 1.00 0.00 C ATOM 0 H ILE A 34 -4.115 4.893 -14.108 1.00 0.00 H new ATOM 0 HA ILE A 34 -4.258 7.027 -12.083 1.00 0.00 H new ATOM 0 HB ILE A 34 -3.431 7.172 -14.963 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -1.401 8.318 -14.036 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.965 7.947 -12.418 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.273 9.656 -14.586 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -4.944 9.062 -14.440 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -4.000 9.433 -12.977 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -0.238 6.388 -13.123 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.786 5.541 -12.893 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -1.213 5.918 -14.535 1.00 0.00 H new ATOM 549 N ASP A 35 -6.637 7.345 -12.774 1.00 0.00 N ATOM 550 CA ASP A 35 -8.044 7.448 -13.063 1.00 0.00 C ATOM 551 C ASP A 35 -8.573 8.810 -12.673 1.00 0.00 C ATOM 552 O ASP A 35 -8.455 9.214 -11.512 1.00 0.00 O ATOM 553 CB ASP A 35 -8.802 6.362 -12.301 1.00 0.00 C ATOM 554 CG ASP A 35 -10.271 6.350 -12.619 1.00 0.00 C ATOM 555 OD1 ASP A 35 -10.651 5.818 -13.686 1.00 0.00 O ATOM 556 OD2 ASP A 35 -11.071 6.848 -11.800 1.00 0.00 O ATOM 0 H ASP A 35 -6.371 7.706 -11.858 1.00 0.00 H new ATOM 0 HA ASP A 35 -8.191 7.315 -14.135 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -8.374 5.389 -12.542 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -8.667 6.514 -11.230 1.00 0.00 H new ATOM 561 N ASP A 36 -9.100 9.542 -13.660 1.00 0.00 N ATOM 562 CA ASP A 36 -9.733 10.879 -13.461 1.00 0.00 C ATOM 563 C ASP A 36 -8.693 11.905 -12.969 1.00 0.00 C ATOM 564 O ASP A 36 -9.013 12.948 -12.420 1.00 0.00 O ATOM 565 CB ASP A 36 -10.938 10.754 -12.484 1.00 0.00 C ATOM 566 CG ASP A 36 -11.718 12.039 -12.222 1.00 0.00 C ATOM 567 OD1 ASP A 36 -12.426 12.529 -13.129 1.00 0.00 O ATOM 568 OD2 ASP A 36 -11.691 12.543 -11.083 1.00 0.00 O ATOM 0 H ASP A 36 -9.106 9.234 -14.632 1.00 0.00 H new ATOM 0 HA ASP A 36 -10.114 11.243 -14.415 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -11.627 10.008 -12.880 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -10.570 10.374 -11.531 1.00 0.00 H new ATOM 573 N GLY A 37 -7.450 11.627 -13.248 1.00 0.00 N ATOM 574 CA GLY A 37 -6.397 12.520 -12.861 1.00 0.00 C ATOM 575 C GLY A 37 -5.726 12.134 -11.559 1.00 0.00 C ATOM 576 O GLY A 37 -4.712 12.730 -11.187 1.00 0.00 O ATOM 0 H GLY A 37 -7.143 10.789 -13.742 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -5.648 12.550 -13.652 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -6.802 13.528 -12.767 1.00 0.00 H new ATOM 580 N GLU A 38 -6.272 11.171 -10.851 1.00 0.00 N ATOM 581 CA GLU A 38 -5.649 10.726 -9.627 1.00 0.00 C ATOM 582 C GLU A 38 -5.065 9.350 -9.801 1.00 0.00 C ATOM 583 O GLU A 38 -5.610 8.523 -10.523 1.00 0.00 O ATOM 584 CB GLU A 38 -6.578 10.824 -8.393 1.00 0.00 C ATOM 585 CG GLU A 38 -7.912 10.091 -8.487 1.00 0.00 C ATOM 586 CD GLU A 38 -8.673 10.109 -7.169 1.00 0.00 C ATOM 587 OE1 GLU A 38 -9.072 11.192 -6.698 1.00 0.00 O ATOM 588 OE2 GLU A 38 -8.839 9.052 -6.550 1.00 0.00 O ATOM 0 H GLU A 38 -7.135 10.687 -11.098 1.00 0.00 H new ATOM 0 HA GLU A 38 -4.831 11.415 -9.416 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -6.038 10.440 -7.528 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -6.780 11.878 -8.201 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -8.523 10.551 -9.264 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -7.737 9.058 -8.789 1.00 0.00 H new ATOM 595 N VAL A 39 -3.955 9.120 -9.178 1.00 0.00 N ATOM 596 CA VAL A 39 -3.272 7.869 -9.293 1.00 0.00 C ATOM 597 C VAL A 39 -3.588 6.969 -8.096 1.00 0.00 C ATOM 598 O VAL A 39 -3.413 7.339 -6.916 1.00 0.00 O ATOM 599 CB VAL A 39 -1.739 8.067 -9.494 1.00 0.00 C ATOM 600 CG1 VAL A 39 -1.101 8.824 -8.340 1.00 0.00 C ATOM 601 CG2 VAL A 39 -1.050 6.735 -9.749 1.00 0.00 C ATOM 0 H VAL A 39 -3.493 9.797 -8.571 1.00 0.00 H new ATOM 0 HA VAL A 39 -3.637 7.364 -10.187 1.00 0.00 H new ATOM 0 HB VAL A 39 -1.603 8.688 -10.380 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -0.033 8.937 -8.525 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -1.560 9.809 -8.252 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -1.252 8.270 -7.414 1.00 0.00 H new ATOM 0 HG21 VAL A 39 0.019 6.899 -9.886 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -1.209 6.074 -8.897 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -1.465 6.277 -10.647 1.00 0.00 H new ATOM 611 N LEU A 40 -4.087 5.824 -8.409 1.00 0.00 N ATOM 612 CA LEU A 40 -4.506 4.857 -7.456 1.00 0.00 C ATOM 613 C LEU A 40 -3.547 3.711 -7.471 1.00 0.00 C ATOM 614 O LEU A 40 -3.000 3.359 -8.520 1.00 0.00 O ATOM 615 CB LEU A 40 -5.879 4.337 -7.838 1.00 0.00 C ATOM 616 CG LEU A 40 -6.969 5.375 -8.011 1.00 0.00 C ATOM 617 CD1 LEU A 40 -8.231 4.709 -8.513 1.00 0.00 C ATOM 618 CD2 LEU A 40 -7.217 6.101 -6.702 1.00 0.00 C ATOM 0 H LEU A 40 -4.219 5.524 -9.375 1.00 0.00 H new ATOM 0 HA LEU A 40 -4.540 5.312 -6.466 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -5.786 3.781 -8.771 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -6.200 3.628 -7.075 1.00 0.00 H new ATOM 0 HG LEU A 40 -6.651 6.113 -8.747 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -9.013 5.458 -8.636 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -8.033 4.230 -9.472 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -8.558 3.959 -7.793 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -8.002 6.844 -6.841 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -7.526 5.384 -5.941 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -6.301 6.597 -6.382 1.00 0.00 H new ATOM 630 N TYR A 41 -3.333 3.147 -6.343 1.00 0.00 N ATOM 631 CA TYR A 41 -2.489 2.009 -6.217 1.00 0.00 C ATOM 632 C TYR A 41 -3.291 0.833 -5.826 1.00 0.00 C ATOM 633 O TYR A 41 -4.333 0.965 -5.178 1.00 0.00 O ATOM 634 CB TYR A 41 -1.389 2.234 -5.189 1.00 0.00 C ATOM 635 CG TYR A 41 -0.288 3.130 -5.658 1.00 0.00 C ATOM 636 CD1 TYR A 41 -0.476 4.488 -5.792 1.00 0.00 C ATOM 637 CD2 TYR A 41 0.942 2.605 -5.980 1.00 0.00 C ATOM 638 CE1 TYR A 41 0.545 5.301 -6.236 1.00 0.00 C ATOM 639 CE2 TYR A 41 1.963 3.404 -6.422 1.00 0.00 C ATOM 640 CZ TYR A 41 1.763 4.753 -6.548 1.00 0.00 C ATOM 641 OH TYR A 41 2.780 5.558 -7.001 1.00 0.00 O ATOM 0 H TYR A 41 -3.743 3.464 -5.464 1.00 0.00 H new ATOM 0 HA TYR A 41 -2.018 1.837 -7.185 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -1.830 2.660 -4.288 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -0.964 1.270 -4.911 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -1.434 4.921 -5.546 1.00 0.00 H new ATOM 0 HD2 TYR A 41 1.106 1.542 -5.882 1.00 0.00 H new ATOM 0 HE1 TYR A 41 0.387 6.364 -6.338 1.00 0.00 H new ATOM 0 HE2 TYR A 41 2.921 2.972 -6.670 1.00 0.00 H new ATOM 0 HH TYR A 41 3.576 5.013 -7.175 1.00 0.00 H new ATOM 651 N LEU A 42 -2.822 -0.295 -6.212 1.00 0.00 N ATOM 652 CA LEU A 42 -3.424 -1.515 -5.845 1.00 0.00 C ATOM 653 C LEU A 42 -2.525 -2.162 -4.848 1.00 0.00 C ATOM 654 O LEU A 42 -1.362 -2.471 -5.143 1.00 0.00 O ATOM 655 CB LEU A 42 -3.612 -2.407 -7.056 1.00 0.00 C ATOM 656 CG LEU A 42 -4.176 -3.790 -6.778 1.00 0.00 C ATOM 657 CD1 LEU A 42 -5.487 -3.696 -6.023 1.00 0.00 C ATOM 658 CD2 LEU A 42 -4.371 -4.526 -8.074 1.00 0.00 C ATOM 0 H LEU A 42 -1.996 -0.395 -6.801 1.00 0.00 H new ATOM 0 HA LEU A 42 -4.413 -1.344 -5.419 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -4.274 -1.900 -7.758 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -2.648 -2.521 -7.552 1.00 0.00 H new ATOM 0 HG LEU A 42 -3.468 -4.338 -6.157 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -5.872 -4.699 -5.835 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -5.324 -3.186 -5.073 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -6.209 -3.136 -6.617 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -4.776 -5.518 -7.872 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -5.066 -3.973 -8.706 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -3.413 -4.622 -8.585 1.00 0.00 H new ATOM 670 N VAL A 43 -3.027 -2.320 -3.675 1.00 0.00 N ATOM 671 CA VAL A 43 -2.267 -2.809 -2.590 1.00 0.00 C ATOM 672 C VAL A 43 -2.880 -4.116 -2.081 1.00 0.00 C ATOM 673 O VAL A 43 -4.096 -4.287 -2.081 1.00 0.00 O ATOM 674 CB VAL A 43 -2.209 -1.738 -1.428 1.00 0.00 C ATOM 675 CG1 VAL A 43 -1.803 -0.371 -1.954 1.00 0.00 C ATOM 676 CG2 VAL A 43 -3.530 -1.626 -0.673 1.00 0.00 C ATOM 0 H VAL A 43 -3.997 -2.108 -3.442 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.248 -3.001 -2.928 1.00 0.00 H new ATOM 0 HB VAL A 43 -1.451 -2.091 -0.729 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -1.773 0.342 -1.130 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -0.817 -0.436 -2.414 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -2.528 -0.037 -2.696 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -3.437 -0.878 0.114 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -4.320 -1.330 -1.364 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -3.778 -2.590 -0.229 1.00 0.00 H new ATOM 686 N HIS A 44 -2.051 -5.049 -1.722 1.00 0.00 N ATOM 687 CA HIS A 44 -2.530 -6.260 -1.095 1.00 0.00 C ATOM 688 C HIS A 44 -1.766 -6.559 0.149 1.00 0.00 C ATOM 689 O HIS A 44 -0.537 -6.399 0.200 1.00 0.00 O ATOM 690 CB HIS A 44 -2.679 -7.485 -2.030 1.00 0.00 C ATOM 691 CG HIS A 44 -1.496 -7.851 -2.847 1.00 0.00 C ATOM 692 ND1 HIS A 44 -1.529 -7.827 -4.205 1.00 0.00 N ATOM 693 CD2 HIS A 44 -0.274 -8.311 -2.505 1.00 0.00 C ATOM 694 CE1 HIS A 44 -0.381 -8.258 -4.679 1.00 0.00 C ATOM 695 NE2 HIS A 44 0.399 -8.556 -3.665 1.00 0.00 N ATOM 0 H HIS A 44 -1.040 -5.003 -1.849 1.00 0.00 H new ATOM 0 HA HIS A 44 -3.562 -6.048 -0.815 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -2.950 -8.347 -1.420 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -3.513 -7.297 -2.706 1.00 0.00 H new ATOM 0 HD2 HIS A 44 0.100 -8.457 -1.502 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -0.123 -8.351 -5.724 1.00 0.00 H new ATOM 0 HE2 HIS A 44 1.352 -8.912 -3.734 1.00 0.00 H new ATOM 704 N TYR A 45 -2.485 -6.969 1.130 1.00 0.00 N ATOM 705 CA TYR A 45 -1.990 -7.148 2.473 1.00 0.00 C ATOM 706 C TYR A 45 -1.602 -8.595 2.688 1.00 0.00 C ATOM 707 O TYR A 45 -2.344 -9.509 2.317 1.00 0.00 O ATOM 708 CB TYR A 45 -3.111 -6.759 3.462 1.00 0.00 C ATOM 709 CG TYR A 45 -3.781 -5.427 3.130 1.00 0.00 C ATOM 710 CD1 TYR A 45 -4.863 -5.366 2.251 1.00 0.00 C ATOM 711 CD2 TYR A 45 -3.320 -4.246 3.657 1.00 0.00 C ATOM 712 CE1 TYR A 45 -5.447 -4.165 1.909 1.00 0.00 C ATOM 713 CE2 TYR A 45 -3.903 -3.043 3.328 1.00 0.00 C ATOM 714 CZ TYR A 45 -4.962 -3.005 2.454 1.00 0.00 C ATOM 715 OH TYR A 45 -5.517 -1.794 2.112 1.00 0.00 O ATOM 0 H TYR A 45 -3.473 -7.202 1.030 1.00 0.00 H new ATOM 0 HA TYR A 45 -1.113 -6.522 2.634 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -3.866 -7.545 3.470 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -2.695 -6.707 4.468 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -5.252 -6.281 1.829 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -2.485 -4.261 4.342 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -6.278 -4.139 1.219 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -3.527 -2.127 3.758 1.00 0.00 H new ATOM 0 HH TYR A 45 -6.464 -1.918 1.895 1.00 0.00 H new ATOM 864 N GLU A 54 -6.805 -4.289 -2.607 1.00 0.00 N ATOM 865 CA GLU A 54 -7.607 -3.081 -2.441 1.00 0.00 C ATOM 866 C GLU A 54 -6.908 -1.872 -3.063 1.00 0.00 C ATOM 867 O GLU A 54 -5.692 -1.833 -3.162 1.00 0.00 O ATOM 868 CB GLU A 54 -7.848 -2.919 -0.916 1.00 0.00 C ATOM 869 CG GLU A 54 -8.688 -1.744 -0.455 1.00 0.00 C ATOM 870 CD GLU A 54 -9.040 -1.851 1.026 1.00 0.00 C ATOM 871 OE1 GLU A 54 -8.164 -1.661 1.897 1.00 0.00 O ATOM 872 OE2 GLU A 54 -10.216 -2.167 1.346 1.00 0.00 O ATOM 0 HA GLU A 54 -8.563 -3.157 -2.959 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -8.320 -3.832 -0.553 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -6.876 -2.847 -0.429 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -8.146 -0.816 -0.634 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -9.604 -1.697 -1.045 1.00 0.00 H new ATOM 879 N TRP A 55 -7.687 -0.913 -3.499 1.00 0.00 N ATOM 880 CA TRP A 55 -7.169 0.254 -4.182 1.00 0.00 C ATOM 881 C TRP A 55 -7.177 1.457 -3.273 1.00 0.00 C ATOM 882 O TRP A 55 -8.214 1.775 -2.656 1.00 0.00 O ATOM 883 CB TRP A 55 -8.000 0.543 -5.424 1.00 0.00 C ATOM 884 CG TRP A 55 -7.983 -0.568 -6.421 1.00 0.00 C ATOM 885 CD1 TRP A 55 -8.741 -1.705 -6.397 1.00 0.00 C ATOM 886 CD2 TRP A 55 -7.163 -0.653 -7.590 1.00 0.00 C ATOM 887 NE1 TRP A 55 -8.453 -2.479 -7.489 1.00 0.00 N ATOM 888 CE2 TRP A 55 -7.487 -1.855 -8.238 1.00 0.00 C ATOM 889 CE3 TRP A 55 -6.189 0.178 -8.156 1.00 0.00 C ATOM 890 CZ2 TRP A 55 -6.874 -2.251 -9.423 1.00 0.00 C ATOM 891 CZ3 TRP A 55 -5.578 -0.221 -9.330 1.00 0.00 C ATOM 892 CH2 TRP A 55 -5.923 -1.421 -9.952 1.00 0.00 C ATOM 0 H TRP A 55 -8.701 -0.917 -3.392 1.00 0.00 H new ATOM 0 HA TRP A 55 -6.139 0.048 -4.475 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -9.030 0.738 -5.126 1.00 0.00 H new ATOM 0 HB3 TRP A 55 -7.628 1.452 -5.897 1.00 0.00 H new ATOM 0 HD1 TRP A 55 -9.460 -1.956 -5.631 1.00 0.00 H new ATOM 0 HE1 TRP A 55 -8.887 -3.375 -7.710 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -5.920 1.112 -7.685 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 -7.139 -3.179 -9.907 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 -4.820 0.408 -9.774 1.00 0.00 H new ATOM 0 HH2 TRP A 55 -5.429 -1.701 -10.871 1.00 0.00 H new ATOM 903 N VAL A 56 -6.046 2.126 -3.187 1.00 0.00 N ATOM 904 CA VAL A 56 -5.883 3.294 -2.345 1.00 0.00 C ATOM 905 C VAL A 56 -5.067 4.322 -3.118 1.00 0.00 C ATOM 906 O VAL A 56 -4.143 3.954 -3.843 1.00 0.00 O ATOM 907 CB VAL A 56 -5.115 2.949 -1.029 1.00 0.00 C ATOM 908 CG1 VAL A 56 -5.078 4.139 -0.078 1.00 0.00 C ATOM 909 CG2 VAL A 56 -5.705 1.730 -0.336 1.00 0.00 C ATOM 0 H VAL A 56 -5.205 1.872 -3.705 1.00 0.00 H new ATOM 0 HA VAL A 56 -6.870 3.674 -2.079 1.00 0.00 H new ATOM 0 HB VAL A 56 -4.091 2.709 -1.313 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -4.536 3.865 0.827 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -4.575 4.976 -0.562 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -6.096 4.429 0.182 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -5.144 1.522 0.575 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -6.747 1.924 -0.084 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -5.647 0.869 -1.002 1.00 0.00 H new ATOM 919 N LYS A 57 -5.420 5.583 -3.010 1.00 0.00 N ATOM 920 CA LYS A 57 -4.692 6.633 -3.669 1.00 0.00 C ATOM 921 C LYS A 57 -3.323 6.871 -3.008 1.00 0.00 C ATOM 922 O LYS A 57 -3.173 6.712 -1.800 1.00 0.00 O ATOM 923 CB LYS A 57 -5.550 7.886 -3.724 1.00 0.00 C ATOM 924 CG LYS A 57 -4.908 9.065 -4.409 1.00 0.00 C ATOM 925 CD LYS A 57 -5.956 10.034 -4.894 1.00 0.00 C ATOM 926 CE LYS A 57 -6.829 10.561 -3.778 1.00 0.00 C ATOM 927 NZ LYS A 57 -7.858 11.485 -4.289 1.00 0.00 N ATOM 0 H LYS A 57 -6.219 5.905 -2.463 1.00 0.00 H new ATOM 0 HA LYS A 57 -4.474 6.334 -4.694 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -6.481 7.649 -4.238 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -5.812 8.174 -2.706 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -4.231 9.569 -3.719 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -4.307 8.720 -5.250 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -5.467 10.871 -5.393 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -6.583 9.542 -5.638 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -7.309 9.727 -3.265 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -6.210 11.074 -3.042 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -7.603 12.462 -4.038 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -7.920 11.398 -5.324 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -8.778 11.248 -3.866 1.00 0.00 H new ATOM 941 N ALA A 58 -2.372 7.322 -3.822 1.00 0.00 N ATOM 942 CA ALA A 58 -0.958 7.441 -3.493 1.00 0.00 C ATOM 943 C ALA A 58 -0.693 8.209 -2.222 1.00 0.00 C ATOM 944 O ALA A 58 0.008 7.739 -1.321 1.00 0.00 O ATOM 945 CB ALA A 58 -0.265 8.134 -4.629 1.00 0.00 C ATOM 0 H ALA A 58 -2.578 7.628 -4.773 1.00 0.00 H new ATOM 0 HA ALA A 58 -0.580 6.431 -3.334 1.00 0.00 H new ATOM 0 HB1 ALA A 58 0.796 8.233 -4.402 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -0.388 7.550 -5.541 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -0.699 9.124 -4.771 1.00 0.00 H new ATOM 951 N ASP A 59 -1.303 9.358 -2.136 1.00 0.00 N ATOM 952 CA ASP A 59 -1.067 10.299 -1.022 1.00 0.00 C ATOM 953 C ASP A 59 -1.748 9.842 0.250 1.00 0.00 C ATOM 954 O ASP A 59 -1.526 10.395 1.333 1.00 0.00 O ATOM 955 CB ASP A 59 -1.566 11.705 -1.373 1.00 0.00 C ATOM 956 CG ASP A 59 -3.084 11.808 -1.500 1.00 0.00 C ATOM 957 OD1 ASP A 59 -3.611 11.584 -2.606 1.00 0.00 O ATOM 958 OD2 ASP A 59 -3.761 12.155 -0.509 1.00 0.00 O ATOM 0 H ASP A 59 -1.980 9.689 -2.823 1.00 0.00 H new ATOM 0 HA ASP A 59 0.010 10.324 -0.858 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -1.227 12.402 -0.607 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -1.110 12.018 -2.313 1.00 0.00 H new ATOM 963 N ARG A 60 -2.536 8.820 0.132 1.00 0.00 N ATOM 964 CA ARG A 60 -3.322 8.339 1.220 1.00 0.00 C ATOM 965 C ARG A 60 -2.708 7.018 1.728 1.00 0.00 C ATOM 966 O ARG A 60 -3.245 6.333 2.602 1.00 0.00 O ATOM 967 CB ARG A 60 -4.761 8.214 0.707 1.00 0.00 C ATOM 968 CG ARG A 60 -5.846 8.392 1.745 1.00 0.00 C ATOM 969 CD ARG A 60 -6.225 7.106 2.415 1.00 0.00 C ATOM 970 NE ARG A 60 -7.263 7.325 3.422 1.00 0.00 N ATOM 971 CZ ARG A 60 -8.561 7.505 3.167 1.00 0.00 C ATOM 972 NH1 ARG A 60 -9.024 7.417 1.927 1.00 0.00 N ATOM 973 NH2 ARG A 60 -9.394 7.744 4.160 1.00 0.00 N ATOM 0 H ARG A 60 -2.652 8.292 -0.733 1.00 0.00 H new ATOM 0 HA ARG A 60 -3.334 9.010 2.079 1.00 0.00 H new ATOM 0 HB2 ARG A 60 -4.912 8.953 -0.080 1.00 0.00 H new ATOM 0 HB3 ARG A 60 -4.880 7.232 0.249 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -5.508 9.103 2.499 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -6.728 8.824 1.272 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -6.581 6.395 1.670 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -5.346 6.663 2.884 1.00 0.00 H new ATOM 0 HE ARG A 60 -6.971 7.342 4.399 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -8.387 7.210 1.158 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -10.017 7.556 1.742 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -9.046 7.791 5.118 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -10.387 7.882 3.971 1.00 0.00 H new ATOM 987 N ILE A 61 -1.545 6.717 1.200 1.00 0.00 N ATOM 988 CA ILE A 61 -0.771 5.565 1.590 1.00 0.00 C ATOM 989 C ILE A 61 0.449 6.070 2.381 1.00 0.00 C ATOM 990 O ILE A 61 0.838 7.240 2.244 1.00 0.00 O ATOM 991 CB ILE A 61 -0.311 4.779 0.316 1.00 0.00 C ATOM 992 CG1 ILE A 61 -1.530 4.350 -0.498 1.00 0.00 C ATOM 993 CG2 ILE A 61 0.538 3.565 0.669 1.00 0.00 C ATOM 994 CD1 ILE A 61 -1.202 3.633 -1.782 1.00 0.00 C ATOM 0 H ILE A 61 -1.102 7.278 0.472 1.00 0.00 H new ATOM 0 HA ILE A 61 -1.365 4.889 2.206 1.00 0.00 H new ATOM 0 HB ILE A 61 0.310 5.448 -0.279 1.00 0.00 H new ATOM 0 HG12 ILE A 61 -2.152 3.700 0.118 1.00 0.00 H new ATOM 0 HG13 ILE A 61 -2.125 5.233 -0.731 1.00 0.00 H new ATOM 0 HG21 ILE A 61 0.835 3.050 -0.245 1.00 0.00 H new ATOM 0 HG22 ILE A 61 1.428 3.888 1.209 1.00 0.00 H new ATOM 0 HG23 ILE A 61 -0.040 2.887 1.296 1.00 0.00 H new ATOM 0 HD11 ILE A 61 -2.126 3.365 -2.295 1.00 0.00 H new ATOM 0 HD12 ILE A 61 -0.607 4.285 -2.421 1.00 0.00 H new ATOM 0 HD13 ILE A 61 -0.635 2.729 -1.559 1.00 0.00 H new ATOM 1006 N ILE A 62 1.023 5.226 3.199 1.00 0.00 N ATOM 1007 CA ILE A 62 2.183 5.566 3.981 1.00 0.00 C ATOM 1008 C ILE A 62 3.349 4.841 3.357 1.00 0.00 C ATOM 1009 O ILE A 62 3.442 3.604 3.419 1.00 0.00 O ATOM 1010 CB ILE A 62 2.092 5.105 5.490 1.00 0.00 C ATOM 1011 CG1 ILE A 62 0.936 5.745 6.287 1.00 0.00 C ATOM 1012 CG2 ILE A 62 3.401 5.366 6.221 1.00 0.00 C ATOM 1013 CD1 ILE A 62 -0.454 5.300 5.898 1.00 0.00 C ATOM 0 H ILE A 62 0.694 4.271 3.342 1.00 0.00 H new ATOM 0 HA ILE A 62 2.280 6.652 3.983 1.00 0.00 H new ATOM 0 HB ILE A 62 1.887 4.036 5.439 1.00 0.00 H new ATOM 0 HG12 ILE A 62 1.084 5.527 7.345 1.00 0.00 H new ATOM 0 HG13 ILE A 62 0.996 6.827 6.173 1.00 0.00 H new ATOM 0 HG21 ILE A 62 3.311 5.040 7.257 1.00 0.00 H new ATOM 0 HG22 ILE A 62 4.205 4.814 5.735 1.00 0.00 H new ATOM 0 HG23 ILE A 62 3.626 6.432 6.195 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -1.188 5.812 6.521 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -0.634 5.543 4.851 1.00 0.00 H new ATOM 0 HD13 ILE A 62 -0.545 4.223 6.041 1.00 0.00 H new ATOM 1025 N TRP A 63 4.189 5.593 2.729 1.00 0.00 N ATOM 1026 CA TRP A 63 5.341 5.069 2.051 1.00 0.00 C ATOM 1027 C TRP A 63 6.535 5.218 2.957 1.00 0.00 C ATOM 1028 O TRP A 63 6.578 6.170 3.757 1.00 0.00 O ATOM 1029 CB TRP A 63 5.579 5.868 0.764 1.00 0.00 C ATOM 1030 CG TRP A 63 4.410 5.847 -0.165 1.00 0.00 C ATOM 1031 CD1 TRP A 63 3.359 6.713 -0.183 1.00 0.00 C ATOM 1032 CD2 TRP A 63 4.175 4.907 -1.202 1.00 0.00 C ATOM 1033 NE1 TRP A 63 2.476 6.360 -1.166 1.00 0.00 N ATOM 1034 CE2 TRP A 63 2.959 5.252 -1.811 1.00 0.00 C ATOM 1035 CE3 TRP A 63 4.880 3.805 -1.674 1.00 0.00 C ATOM 1036 CZ2 TRP A 63 2.433 4.526 -2.866 1.00 0.00 C ATOM 1037 CZ3 TRP A 63 4.360 3.088 -2.720 1.00 0.00 C ATOM 1038 CH2 TRP A 63 3.151 3.448 -3.305 1.00 0.00 C ATOM 0 H TRP A 63 4.099 6.607 2.668 1.00 0.00 H new ATOM 0 HA TRP A 63 5.186 4.019 1.801 1.00 0.00 H new ATOM 0 HB2 TRP A 63 5.811 6.901 1.023 1.00 0.00 H new ATOM 0 HB3 TRP A 63 6.451 5.465 0.250 1.00 0.00 H new ATOM 0 HD1 TRP A 63 3.240 7.556 0.482 1.00 0.00 H new ATOM 0 HE1 TRP A 63 1.603 6.841 -1.383 1.00 0.00 H new ATOM 0 HE3 TRP A 63 5.820 3.520 -1.225 1.00 0.00 H new ATOM 0 HZ2 TRP A 63 1.494 4.800 -3.324 1.00 0.00 H new ATOM 0 HZ3 TRP A 63 4.898 2.230 -3.096 1.00 0.00 H new ATOM 0 HH2 TRP A 63 2.769 2.861 -4.127 1.00 0.00 H new ATOM 1049 N PRO A 64 7.500 4.290 2.924 1.00 0.00 N ATOM 1050 CA PRO A 64 8.710 4.472 3.683 1.00 0.00 C ATOM 1051 C PRO A 64 9.505 5.602 3.065 1.00 0.00 C ATOM 1052 O PRO A 64 9.979 5.498 1.923 1.00 0.00 O ATOM 1053 CB PRO A 64 9.455 3.132 3.517 1.00 0.00 C ATOM 1054 CG PRO A 64 8.429 2.184 3.001 1.00 0.00 C ATOM 1055 CD PRO A 64 7.478 3.015 2.196 1.00 0.00 C ATOM 0 HA PRO A 64 8.541 4.722 4.730 1.00 0.00 H new ATOM 0 HB2 PRO A 64 10.289 3.227 2.822 1.00 0.00 H new ATOM 0 HB3 PRO A 64 9.868 2.789 4.466 1.00 0.00 H new ATOM 0 HG2 PRO A 64 8.886 1.408 2.388 1.00 0.00 H new ATOM 0 HG3 PRO A 64 7.914 1.681 3.819 1.00 0.00 H new ATOM 0 HD2 PRO A 64 7.808 3.128 1.163 1.00 0.00 H new ATOM 0 HD3 PRO A 64 6.479 2.579 2.166 1.00 0.00 H new