USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=14 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+ -157:sc= 2.39 (180deg=0.462) USER MOD Set 1.2: A 25 TYR OH : rot 81:sc= 2.23 USER MOD Single : A 8 THR OG1 : rot -68:sc= 1.25 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0.00648 USER MOD Single : A 11 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0425) USER MOD Single : A 13 LYS NZ :NH3+ -153:sc= 0.851 (180deg=0.404) 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+ -165:sc= -0.0207 (180deg=-0.222) USER MOD Single : A 31 SER OG : rot 180:sc= -0.0911 USER MOD Single : A 32 THR OG1 : rot -107:sc= 1.32 USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 HIS : no HD1:sc= -0.0547 X(o=-0.055,f=-0.013) USER MOD Single : A 45 TYR OH : rot -113:sc= 1.32 USER MOD Single : A 57 LYS NZ :NH3+ -163:sc= 1.24 (180deg=0.0171) USER MOD ----------------------------------------------------------------- ATOM 106 N THR A 8 5.758 -2.326 -7.861 1.00 0.00 N ATOM 107 CA THR A 8 5.447 -3.613 -7.300 1.00 0.00 C ATOM 108 C THR A 8 6.488 -4.083 -6.280 1.00 0.00 C ATOM 109 O THR A 8 7.694 -3.912 -6.482 1.00 0.00 O ATOM 110 CB THR A 8 5.439 -4.607 -8.450 1.00 0.00 C ATOM 111 OG1 THR A 8 4.876 -3.942 -9.601 1.00 0.00 O ATOM 112 CG2 THR A 8 4.577 -5.795 -8.095 1.00 0.00 C ATOM 0 HA THR A 8 4.490 -3.542 -6.784 1.00 0.00 H new ATOM 0 HB THR A 8 6.451 -4.954 -8.656 1.00 0.00 H new ATOM 0 HG1 THR A 8 3.927 -3.759 -9.441 1.00 0.00 H new ATOM 0 HG21 THR A 8 4.575 -6.504 -8.923 1.00 0.00 H new ATOM 0 HG22 THR A 8 4.975 -6.280 -7.203 1.00 0.00 H new ATOM 0 HG23 THR A 8 3.558 -5.460 -7.902 1.00 0.00 H new ATOM 120 N GLY A 9 6.014 -4.668 -5.199 1.00 0.00 N ATOM 121 CA GLY A 9 6.899 -5.256 -4.218 1.00 0.00 C ATOM 122 C GLY A 9 7.106 -4.377 -3.022 1.00 0.00 C ATOM 123 O GLY A 9 7.481 -4.854 -1.949 1.00 0.00 O ATOM 0 H GLY A 9 5.021 -4.748 -4.979 1.00 0.00 H new ATOM 0 HA2 GLY A 9 6.490 -6.213 -3.894 1.00 0.00 H new ATOM 0 HA3 GLY A 9 7.863 -5.463 -4.683 1.00 0.00 H new ATOM 127 N THR A 10 6.874 -3.101 -3.201 1.00 0.00 N ATOM 128 CA THR A 10 7.032 -2.136 -2.146 1.00 0.00 C ATOM 129 C THR A 10 5.995 -2.398 -1.055 1.00 0.00 C ATOM 130 O THR A 10 4.779 -2.360 -1.311 1.00 0.00 O ATOM 131 CB THR A 10 6.824 -0.726 -2.692 1.00 0.00 C ATOM 132 OG1 THR A 10 7.545 -0.582 -3.935 1.00 0.00 O ATOM 133 CG2 THR A 10 7.322 0.322 -1.698 1.00 0.00 C ATOM 0 H THR A 10 6.568 -2.702 -4.088 1.00 0.00 H new ATOM 0 HA THR A 10 8.038 -2.225 -1.736 1.00 0.00 H new ATOM 0 HB THR A 10 5.757 -0.573 -2.856 1.00 0.00 H new ATOM 0 HG1 THR A 10 7.411 0.322 -4.288 1.00 0.00 H new ATOM 0 HG21 THR A 10 7.163 1.319 -2.110 1.00 0.00 H new ATOM 0 HG22 THR A 10 6.773 0.225 -0.761 1.00 0.00 H new ATOM 0 HG23 THR A 10 8.386 0.171 -1.513 1.00 0.00 H new ATOM 141 N LYS A 11 6.463 -2.691 0.126 1.00 0.00 N ATOM 142 CA LYS A 11 5.583 -2.941 1.240 1.00 0.00 C ATOM 143 C LYS A 11 5.353 -1.623 1.943 1.00 0.00 C ATOM 144 O LYS A 11 6.290 -1.007 2.479 1.00 0.00 O ATOM 145 CB LYS A 11 6.151 -3.993 2.199 1.00 0.00 C ATOM 146 CG LYS A 11 6.686 -5.241 1.499 1.00 0.00 C ATOM 147 CD LYS A 11 7.117 -6.311 2.490 1.00 0.00 C ATOM 148 CE LYS A 11 8.013 -7.352 1.831 1.00 0.00 C ATOM 149 NZ LYS A 11 7.374 -8.022 0.689 1.00 0.00 N ATOM 0 H LYS A 11 7.456 -2.764 0.346 1.00 0.00 H new ATOM 0 HA LYS A 11 4.640 -3.350 0.878 1.00 0.00 H new ATOM 0 HB2 LYS A 11 6.954 -3.543 2.783 1.00 0.00 H new ATOM 0 HB3 LYS A 11 5.372 -4.288 2.902 1.00 0.00 H new ATOM 0 HG2 LYS A 11 5.917 -5.645 0.841 1.00 0.00 H new ATOM 0 HG3 LYS A 11 7.533 -4.968 0.869 1.00 0.00 H new ATOM 0 HD2 LYS A 11 7.647 -5.846 3.321 1.00 0.00 H new ATOM 0 HD3 LYS A 11 6.236 -6.799 2.907 1.00 0.00 H new ATOM 0 HE2 LYS A 11 8.932 -6.872 1.495 1.00 0.00 H new ATOM 0 HE3 LYS A 11 8.296 -8.100 2.571 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 7.966 -8.819 0.379 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 6.438 -8.376 0.973 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 7.266 -7.346 -0.094 1.00 0.00 H new ATOM 163 N VAL A 12 4.136 -1.186 1.906 1.00 0.00 N ATOM 164 CA VAL A 12 3.753 0.108 2.391 1.00 0.00 C ATOM 165 C VAL A 12 2.744 -0.022 3.507 1.00 0.00 C ATOM 166 O VAL A 12 2.332 -1.134 3.874 1.00 0.00 O ATOM 167 CB VAL A 12 3.143 0.971 1.253 1.00 0.00 C ATOM 168 CG1 VAL A 12 4.183 1.269 0.189 1.00 0.00 C ATOM 169 CG2 VAL A 12 1.932 0.268 0.628 1.00 0.00 C ATOM 0 H VAL A 12 3.359 -1.729 1.529 1.00 0.00 H new ATOM 0 HA VAL A 12 4.651 0.598 2.767 1.00 0.00 H new ATOM 0 HB VAL A 12 2.810 1.914 1.687 1.00 0.00 H new ATOM 0 HG11 VAL A 12 3.735 1.875 -0.599 1.00 0.00 H new ATOM 0 HG12 VAL A 12 5.015 1.813 0.636 1.00 0.00 H new ATOM 0 HG13 VAL A 12 4.547 0.334 -0.236 1.00 0.00 H new ATOM 0 HG21 VAL A 12 1.520 0.890 -0.167 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.242 -0.692 0.214 1.00 0.00 H new ATOM 0 HG23 VAL A 12 1.172 0.105 1.392 1.00 0.00 H new ATOM 179 N LYS A 13 2.349 1.083 4.034 1.00 0.00 N ATOM 180 CA LYS A 13 1.395 1.119 5.084 1.00 0.00 C ATOM 181 C LYS A 13 0.242 1.944 4.569 1.00 0.00 C ATOM 182 O LYS A 13 0.458 2.924 3.901 1.00 0.00 O ATOM 183 CB LYS A 13 2.051 1.767 6.277 1.00 0.00 C ATOM 184 CG LYS A 13 1.318 1.666 7.585 1.00 0.00 C ATOM 185 CD LYS A 13 2.107 2.379 8.651 1.00 0.00 C ATOM 186 CE LYS A 13 1.546 2.122 10.018 1.00 0.00 C ATOM 187 NZ LYS A 13 2.051 0.860 10.613 1.00 0.00 N ATOM 0 H LYS A 13 2.685 2.001 3.743 1.00 0.00 H new ATOM 0 HA LYS A 13 1.040 0.133 5.385 1.00 0.00 H new ATOM 0 HB2 LYS A 13 3.039 1.324 6.405 1.00 0.00 H new ATOM 0 HB3 LYS A 13 2.202 2.823 6.051 1.00 0.00 H new ATOM 0 HG2 LYS A 13 0.325 2.107 7.494 1.00 0.00 H new ATOM 0 HG3 LYS A 13 1.178 0.620 7.858 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.146 2.051 8.616 1.00 0.00 H new ATOM 0 HD3 LYS A 13 2.104 3.451 8.451 1.00 0.00 H new ATOM 0 HE2 LYS A 13 1.799 2.955 10.673 1.00 0.00 H new ATOM 0 HE3 LYS A 13 0.458 2.082 9.959 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 1.351 0.490 11.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 2.210 0.161 9.860 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 2.946 1.044 11.109 1.00 0.00 H new ATOM 201 N VAL A 14 -0.942 1.540 4.843 1.00 0.00 N ATOM 202 CA VAL A 14 -2.115 2.188 4.299 1.00 0.00 C ATOM 203 C VAL A 14 -3.001 2.675 5.436 1.00 0.00 C ATOM 204 O VAL A 14 -3.148 1.994 6.458 1.00 0.00 O ATOM 205 CB VAL A 14 -2.917 1.213 3.377 1.00 0.00 C ATOM 206 CG1 VAL A 14 -4.102 1.904 2.731 1.00 0.00 C ATOM 207 CG2 VAL A 14 -2.018 0.598 2.309 1.00 0.00 C ATOM 0 H VAL A 14 -1.145 0.748 5.452 1.00 0.00 H new ATOM 0 HA VAL A 14 -1.794 3.037 3.696 1.00 0.00 H new ATOM 0 HB VAL A 14 -3.297 0.413 4.012 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -4.635 1.195 2.097 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -4.773 2.275 3.505 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -3.750 2.739 2.125 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.604 -0.075 1.684 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -1.593 1.389 1.691 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -1.213 0.040 2.788 1.00 0.00 H new ATOM 217 N LYS A 15 -3.552 3.844 5.266 1.00 0.00 N ATOM 218 CA LYS A 15 -4.426 4.452 6.232 1.00 0.00 C ATOM 219 C LYS A 15 -5.706 4.780 5.514 1.00 0.00 C ATOM 220 O LYS A 15 -5.747 5.734 4.771 1.00 0.00 O ATOM 221 CB LYS A 15 -3.771 5.736 6.732 1.00 0.00 C ATOM 222 CG LYS A 15 -4.576 6.519 7.752 1.00 0.00 C ATOM 223 CD LYS A 15 -3.861 7.801 8.168 1.00 0.00 C ATOM 224 CE LYS A 15 -2.553 7.524 8.899 1.00 0.00 C ATOM 225 NZ LYS A 15 -1.880 8.772 9.287 1.00 0.00 N ATOM 0 H LYS A 15 -3.403 4.414 4.433 1.00 0.00 H new ATOM 0 HA LYS A 15 -4.618 3.795 7.080 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -2.805 5.485 7.171 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -3.574 6.381 5.876 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -5.552 6.765 7.334 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -4.753 5.899 8.631 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -3.659 8.405 7.283 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -4.517 8.387 8.811 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -2.751 6.924 9.787 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -1.894 6.937 8.259 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -0.993 8.549 9.782 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -1.670 9.332 8.436 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -2.500 9.319 9.917 1.00 0.00 H new ATOM 239 N TYR A 16 -6.741 4.010 5.726 1.00 0.00 N ATOM 240 CA TYR A 16 -7.939 4.173 4.932 1.00 0.00 C ATOM 241 C TYR A 16 -9.172 4.073 5.817 1.00 0.00 C ATOM 242 O TYR A 16 -9.387 3.045 6.463 1.00 0.00 O ATOM 243 CB TYR A 16 -7.971 3.040 3.890 1.00 0.00 C ATOM 244 CG TYR A 16 -8.717 3.335 2.601 1.00 0.00 C ATOM 245 CD1 TYR A 16 -9.886 4.083 2.577 1.00 0.00 C ATOM 246 CD2 TYR A 16 -8.227 2.856 1.401 1.00 0.00 C ATOM 247 CE1 TYR A 16 -10.537 4.349 1.388 1.00 0.00 C ATOM 248 CE2 TYR A 16 -8.874 3.113 0.207 1.00 0.00 C ATOM 249 CZ TYR A 16 -10.027 3.862 0.208 1.00 0.00 C ATOM 250 OH TYR A 16 -10.667 4.140 -0.981 1.00 0.00 O ATOM 0 H TYR A 16 -6.784 3.273 6.430 1.00 0.00 H new ATOM 0 HA TYR A 16 -7.936 5.149 4.447 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -6.944 2.777 3.639 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -8.421 2.162 4.353 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -10.293 4.463 3.502 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -7.320 2.269 1.396 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -11.443 4.937 1.386 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -8.477 2.728 -0.721 1.00 0.00 H new ATOM 0 HH TYR A 16 -10.178 3.723 -1.721 1.00 0.00 H new ATOM 351 N LYS A 23 -8.782 2.538 9.507 1.00 0.00 N ATOM 352 CA LYS A 23 -7.991 1.381 9.749 1.00 0.00 C ATOM 353 C LYS A 23 -6.666 1.526 9.066 1.00 0.00 C ATOM 354 O LYS A 23 -6.588 1.898 7.878 1.00 0.00 O ATOM 355 CB LYS A 23 -8.694 0.030 9.380 1.00 0.00 C ATOM 356 CG LYS A 23 -9.266 -0.115 7.971 1.00 0.00 C ATOM 357 CD LYS A 23 -10.654 0.476 7.876 1.00 0.00 C ATOM 358 CE LYS A 23 -11.320 0.172 6.552 1.00 0.00 C ATOM 359 NZ LYS A 23 -10.644 0.808 5.396 1.00 0.00 N ATOM 0 HA LYS A 23 -7.841 1.321 10.827 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -7.975 -0.774 9.534 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -9.506 -0.129 10.089 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -8.608 0.380 7.257 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -9.298 -1.169 7.696 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -11.269 0.086 8.687 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -10.596 1.556 8.011 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -11.341 -0.908 6.403 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -12.356 0.509 6.589 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -11.317 0.902 4.609 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -10.298 1.750 5.671 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -9.841 0.219 5.096 1.00 0.00 H new ATOM 373 N ILE A 24 -5.634 1.317 9.828 1.00 0.00 N ATOM 374 CA ILE A 24 -4.298 1.412 9.342 1.00 0.00 C ATOM 375 C ILE A 24 -3.732 0.010 9.262 1.00 0.00 C ATOM 376 O ILE A 24 -3.589 -0.689 10.273 1.00 0.00 O ATOM 377 CB ILE A 24 -3.365 2.334 10.222 1.00 0.00 C ATOM 378 CG1 ILE A 24 -3.799 3.828 10.213 1.00 0.00 C ATOM 379 CG2 ILE A 24 -1.927 2.234 9.750 1.00 0.00 C ATOM 380 CD1 ILE A 24 -5.107 4.154 10.920 1.00 0.00 C ATOM 0 H ILE A 24 -5.702 1.073 10.816 1.00 0.00 H new ATOM 0 HA ILE A 24 -4.329 1.886 8.361 1.00 0.00 H new ATOM 0 HB ILE A 24 -3.457 1.970 11.245 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -3.006 4.418 10.672 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -3.880 4.155 9.176 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -1.296 2.875 10.366 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -1.587 1.202 9.834 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -1.862 2.553 8.710 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -5.303 5.224 10.847 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -5.922 3.603 10.451 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -5.034 3.870 11.970 1.00 0.00 H new ATOM 392 N TYR A 25 -3.457 -0.392 8.082 1.00 0.00 N ATOM 393 CA TYR A 25 -2.992 -1.714 7.780 1.00 0.00 C ATOM 394 C TYR A 25 -1.825 -1.657 6.832 1.00 0.00 C ATOM 395 O TYR A 25 -1.589 -0.640 6.213 1.00 0.00 O ATOM 396 CB TYR A 25 -4.140 -2.630 7.258 1.00 0.00 C ATOM 397 CG TYR A 25 -5.266 -1.977 6.412 1.00 0.00 C ATOM 398 CD1 TYR A 25 -5.082 -0.813 5.651 1.00 0.00 C ATOM 399 CD2 TYR A 25 -6.526 -2.553 6.400 1.00 0.00 C ATOM 400 CE1 TYR A 25 -6.126 -0.263 4.912 1.00 0.00 C ATOM 401 CE2 TYR A 25 -7.561 -2.012 5.671 1.00 0.00 C ATOM 402 CZ TYR A 25 -7.359 -0.870 4.929 1.00 0.00 C ATOM 403 OH TYR A 25 -8.414 -0.335 4.201 1.00 0.00 O ATOM 0 H TYR A 25 -3.549 0.203 7.259 1.00 0.00 H new ATOM 0 HA TYR A 25 -2.642 -2.171 8.706 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -3.689 -3.422 6.660 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -4.605 -3.107 8.121 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -4.114 -0.335 5.638 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -6.701 -3.449 6.977 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -5.968 0.633 4.330 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -8.532 -2.484 5.681 1.00 0.00 H new ATOM 0 HH TYR A 25 -8.337 -0.610 3.264 1.00 0.00 H new ATOM 413 N GLU A 26 -1.080 -2.718 6.736 1.00 0.00 N ATOM 414 CA GLU A 26 0.090 -2.726 5.889 1.00 0.00 C ATOM 415 C GLU A 26 -0.059 -3.679 4.722 1.00 0.00 C ATOM 416 O GLU A 26 -0.531 -4.825 4.881 1.00 0.00 O ATOM 417 CB GLU A 26 1.361 -2.955 6.706 1.00 0.00 C ATOM 418 CG GLU A 26 1.680 -1.770 7.597 1.00 0.00 C ATOM 419 CD GLU A 26 2.896 -1.946 8.448 1.00 0.00 C ATOM 420 OE1 GLU A 26 3.956 -2.341 7.920 1.00 0.00 O ATOM 421 OE2 GLU A 26 2.828 -1.609 9.649 1.00 0.00 O ATOM 0 H GLU A 26 -1.256 -3.592 7.231 1.00 0.00 H new ATOM 0 HA GLU A 26 0.188 -1.737 5.441 1.00 0.00 H new ATOM 0 HB2 GLU A 26 1.243 -3.849 7.319 1.00 0.00 H new ATOM 0 HB3 GLU A 26 2.198 -3.139 6.032 1.00 0.00 H new ATOM 0 HG2 GLU A 26 1.814 -0.887 6.972 1.00 0.00 H new ATOM 0 HG3 GLU A 26 0.824 -1.576 8.244 1.00 0.00 H new ATOM 428 N ALA A 27 0.356 -3.220 3.565 1.00 0.00 N ATOM 429 CA ALA A 27 0.137 -3.920 2.322 1.00 0.00 C ATOM 430 C ALA A 27 1.347 -3.811 1.406 1.00 0.00 C ATOM 431 O ALA A 27 2.345 -3.221 1.767 1.00 0.00 O ATOM 432 CB ALA A 27 -1.107 -3.373 1.642 1.00 0.00 C ATOM 0 H ALA A 27 0.861 -2.340 3.459 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.011 -4.978 2.539 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -1.271 -3.902 0.703 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -1.969 -3.514 2.294 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -0.974 -2.310 1.440 1.00 0.00 H new ATOM 438 N SER A 28 1.251 -4.373 0.234 1.00 0.00 N ATOM 439 CA SER A 28 2.334 -4.351 -0.713 1.00 0.00 C ATOM 440 C SER A 28 1.790 -4.002 -2.077 1.00 0.00 C ATOM 441 O SER A 28 0.735 -4.526 -2.479 1.00 0.00 O ATOM 442 CB SER A 28 3.068 -5.688 -0.724 1.00 0.00 C ATOM 443 OG SER A 28 2.172 -6.773 -0.943 1.00 0.00 O ATOM 0 H SER A 28 0.418 -4.861 -0.094 1.00 0.00 H new ATOM 0 HA SER A 28 3.060 -3.592 -0.423 1.00 0.00 H new ATOM 0 HB2 SER A 28 3.829 -5.680 -1.504 1.00 0.00 H new ATOM 0 HB3 SER A 28 3.586 -5.828 0.225 1.00 0.00 H new ATOM 0 HG SER A 28 2.673 -7.615 -0.946 1.00 0.00 H new ATOM 449 N ILE A 29 2.451 -3.091 -2.745 1.00 0.00 N ATOM 450 CA ILE A 29 2.014 -2.585 -4.037 1.00 0.00 C ATOM 451 C ILE A 29 2.113 -3.663 -5.106 1.00 0.00 C ATOM 452 O ILE A 29 3.146 -4.348 -5.207 1.00 0.00 O ATOM 453 CB ILE A 29 2.891 -1.391 -4.500 1.00 0.00 C ATOM 454 CG1 ILE A 29 2.931 -0.242 -3.459 1.00 0.00 C ATOM 455 CG2 ILE A 29 2.421 -0.889 -5.860 1.00 0.00 C ATOM 456 CD1 ILE A 29 1.596 0.409 -3.146 1.00 0.00 C ATOM 0 H ILE A 29 3.318 -2.670 -2.410 1.00 0.00 H new ATOM 0 HA ILE A 29 0.979 -2.266 -3.912 1.00 0.00 H new ATOM 0 HB ILE A 29 3.914 -1.754 -4.593 1.00 0.00 H new ATOM 0 HG12 ILE A 29 3.351 -0.631 -2.532 1.00 0.00 H new ATOM 0 HG13 ILE A 29 3.614 0.527 -3.820 1.00 0.00 H new ATOM 0 HG21 ILE A 29 3.044 -0.051 -6.174 1.00 0.00 H new ATOM 0 HG22 ILE A 29 2.499 -1.693 -6.592 1.00 0.00 H new ATOM 0 HG23 ILE A 29 1.383 -0.563 -5.789 1.00 0.00 H new ATOM 0 HD11 ILE A 29 1.740 1.198 -2.408 1.00 0.00 H new ATOM 0 HD12 ILE A 29 1.177 0.837 -4.057 1.00 0.00 H new ATOM 0 HD13 ILE A 29 0.911 -0.339 -2.748 1.00 0.00 H new ATOM 468 N LYS A 30 1.053 -3.834 -5.877 1.00 0.00 N ATOM 469 CA LYS A 30 1.108 -4.728 -6.995 1.00 0.00 C ATOM 470 C LYS A 30 1.278 -3.886 -8.272 1.00 0.00 C ATOM 471 O LYS A 30 2.275 -3.991 -8.961 1.00 0.00 O ATOM 472 CB LYS A 30 -0.154 -5.615 -7.081 1.00 0.00 C ATOM 473 CG LYS A 30 0.128 -7.055 -7.566 1.00 0.00 C ATOM 474 CD LYS A 30 0.706 -7.130 -8.982 1.00 0.00 C ATOM 475 CE LYS A 30 -0.343 -6.862 -10.056 1.00 0.00 C ATOM 476 NZ LYS A 30 -1.362 -7.926 -10.113 1.00 0.00 N ATOM 0 H LYS A 30 0.157 -3.366 -5.743 1.00 0.00 H new ATOM 0 HA LYS A 30 1.953 -5.406 -6.876 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -0.624 -5.658 -6.099 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -0.870 -5.148 -7.757 1.00 0.00 H new ATOM 0 HG2 LYS A 30 0.823 -7.531 -6.875 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -0.799 -7.628 -7.531 1.00 0.00 H new ATOM 0 HD2 LYS A 30 1.515 -6.406 -9.080 1.00 0.00 H new ATOM 0 HD3 LYS A 30 1.141 -8.117 -9.142 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -0.828 -5.906 -9.858 1.00 0.00 H new ATOM 0 HE3 LYS A 30 0.146 -6.776 -11.026 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -1.898 -7.846 -11.000 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -0.896 -8.855 -10.073 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -2.011 -7.829 -9.306 1.00 0.00 H new ATOM 490 N SER A 31 0.325 -3.026 -8.551 1.00 0.00 N ATOM 491 CA SER A 31 0.377 -2.186 -9.739 1.00 0.00 C ATOM 492 C SER A 31 -0.298 -0.859 -9.451 1.00 0.00 C ATOM 493 O SER A 31 -1.033 -0.743 -8.456 1.00 0.00 O ATOM 494 CB SER A 31 -0.316 -2.883 -10.917 1.00 0.00 C ATOM 495 OG SER A 31 0.299 -4.129 -11.208 1.00 0.00 O ATOM 0 H SER A 31 -0.502 -2.885 -7.971 1.00 0.00 H new ATOM 0 HA SER A 31 1.419 -2.011 -10.005 1.00 0.00 H new ATOM 0 HB2 SER A 31 -1.369 -3.040 -10.682 1.00 0.00 H new ATOM 0 HB3 SER A 31 -0.278 -2.241 -11.797 1.00 0.00 H new ATOM 0 HG SER A 31 -0.162 -4.553 -11.961 1.00 0.00 H new ATOM 501 N THR A 32 -0.069 0.121 -10.307 1.00 0.00 N ATOM 502 CA THR A 32 -0.645 1.433 -10.129 1.00 0.00 C ATOM 503 C THR A 32 -1.217 1.917 -11.455 1.00 0.00 C ATOM 504 O THR A 32 -0.742 1.499 -12.525 1.00 0.00 O ATOM 505 CB THR A 32 0.438 2.434 -9.724 1.00 0.00 C ATOM 506 OG1 THR A 32 1.384 1.819 -8.834 1.00 0.00 O ATOM 507 CG2 THR A 32 -0.197 3.585 -9.022 1.00 0.00 C ATOM 0 H THR A 32 0.517 0.027 -11.137 1.00 0.00 H new ATOM 0 HA THR A 32 -1.416 1.366 -9.361 1.00 0.00 H new ATOM 0 HB THR A 32 0.956 2.771 -10.622 1.00 0.00 H new ATOM 0 HG1 THR A 32 1.249 2.162 -7.926 1.00 0.00 H new ATOM 0 HG21 THR A 32 0.571 4.302 -8.731 1.00 0.00 H new ATOM 0 HG22 THR A 32 -0.911 4.069 -9.688 1.00 0.00 H new ATOM 0 HG23 THR A 32 -0.716 3.227 -8.132 1.00 0.00 H new ATOM 515 N GLU A 33 -2.222 2.754 -11.396 1.00 0.00 N ATOM 516 CA GLU A 33 -2.752 3.400 -12.563 1.00 0.00 C ATOM 517 C GLU A 33 -3.384 4.708 -12.190 1.00 0.00 C ATOM 518 O GLU A 33 -3.609 4.976 -11.032 1.00 0.00 O ATOM 519 CB GLU A 33 -3.731 2.542 -13.308 1.00 0.00 C ATOM 520 CG GLU A 33 -5.044 2.254 -12.612 1.00 0.00 C ATOM 521 CD GLU A 33 -5.999 1.526 -13.525 1.00 0.00 C ATOM 522 OE1 GLU A 33 -5.793 0.321 -13.796 1.00 0.00 O ATOM 523 OE2 GLU A 33 -6.963 2.146 -14.015 1.00 0.00 O ATOM 0 H GLU A 33 -2.697 3.006 -10.529 1.00 0.00 H new ATOM 0 HA GLU A 33 -1.913 3.579 -13.236 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -3.949 3.023 -14.262 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -3.249 1.591 -13.533 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -4.862 1.655 -11.720 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -5.495 3.189 -12.281 1.00 0.00 H new ATOM 530 N ILE A 34 -3.643 5.525 -13.162 1.00 0.00 N ATOM 531 CA ILE A 34 -4.217 6.817 -12.923 1.00 0.00 C ATOM 532 C ILE A 34 -5.628 6.826 -13.463 1.00 0.00 C ATOM 533 O ILE A 34 -5.871 6.382 -14.594 1.00 0.00 O ATOM 534 CB ILE A 34 -3.382 7.984 -13.582 1.00 0.00 C ATOM 535 CG1 ILE A 34 -1.980 8.147 -12.951 1.00 0.00 C ATOM 536 CG2 ILE A 34 -4.129 9.318 -13.509 1.00 0.00 C ATOM 537 CD1 ILE A 34 -1.028 6.982 -13.125 1.00 0.00 C ATOM 0 H ILE A 34 -3.464 5.318 -14.144 1.00 0.00 H new ATOM 0 HA ILE A 34 -4.212 6.995 -11.848 1.00 0.00 H new ATOM 0 HB ILE A 34 -3.250 7.700 -14.626 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -1.514 9.036 -13.376 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -2.104 8.331 -11.884 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.525 10.099 -13.972 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -5.079 9.233 -14.037 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -4.316 9.574 -12.466 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -0.079 7.212 -12.641 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.459 6.089 -12.672 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.860 6.805 -14.187 1.00 0.00 H new ATOM 549 N ASP A 35 -6.541 7.285 -12.664 1.00 0.00 N ATOM 550 CA ASP A 35 -7.934 7.385 -13.055 1.00 0.00 C ATOM 551 C ASP A 35 -8.506 8.712 -12.621 1.00 0.00 C ATOM 552 O ASP A 35 -8.529 9.028 -11.432 1.00 0.00 O ATOM 553 CB ASP A 35 -8.786 6.241 -12.490 1.00 0.00 C ATOM 554 CG ASP A 35 -10.262 6.410 -12.824 1.00 0.00 C ATOM 555 OD1 ASP A 35 -10.663 6.171 -13.975 1.00 0.00 O ATOM 556 OD2 ASP A 35 -11.052 6.790 -11.941 1.00 0.00 O ATOM 0 H ASP A 35 -6.351 7.606 -11.714 1.00 0.00 H new ATOM 0 HA ASP A 35 -7.965 7.309 -14.142 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -8.430 5.292 -12.891 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -8.662 6.197 -11.408 1.00 0.00 H new ATOM 561 N ASP A 36 -8.883 9.504 -13.599 1.00 0.00 N ATOM 562 CA ASP A 36 -9.550 10.811 -13.429 1.00 0.00 C ATOM 563 C ASP A 36 -8.642 11.821 -12.708 1.00 0.00 C ATOM 564 O ASP A 36 -9.095 12.805 -12.137 1.00 0.00 O ATOM 565 CB ASP A 36 -10.898 10.636 -12.706 1.00 0.00 C ATOM 566 CG ASP A 36 -11.810 11.839 -12.844 1.00 0.00 C ATOM 567 OD1 ASP A 36 -12.375 12.042 -13.950 1.00 0.00 O ATOM 568 OD2 ASP A 36 -12.025 12.561 -11.856 1.00 0.00 O ATOM 0 H ASP A 36 -8.736 9.262 -14.579 1.00 0.00 H new ATOM 0 HA ASP A 36 -9.750 11.222 -14.419 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -11.405 9.757 -13.103 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -10.714 10.447 -11.648 1.00 0.00 H new ATOM 573 N GLY A 37 -7.357 11.596 -12.782 1.00 0.00 N ATOM 574 CA GLY A 37 -6.423 12.516 -12.180 1.00 0.00 C ATOM 575 C GLY A 37 -5.855 12.023 -10.865 1.00 0.00 C ATOM 576 O GLY A 37 -4.909 12.618 -10.334 1.00 0.00 O ATOM 0 H GLY A 37 -6.934 10.793 -13.248 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -5.604 12.698 -12.876 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -6.920 13.472 -12.017 1.00 0.00 H new ATOM 580 N GLU A 38 -6.407 10.962 -10.320 1.00 0.00 N ATOM 581 CA GLU A 38 -5.874 10.413 -9.094 1.00 0.00 C ATOM 582 C GLU A 38 -5.171 9.103 -9.388 1.00 0.00 C ATOM 583 O GLU A 38 -5.550 8.379 -10.321 1.00 0.00 O ATOM 584 CB GLU A 38 -6.942 10.285 -7.971 1.00 0.00 C ATOM 585 CG GLU A 38 -8.148 9.413 -8.290 1.00 0.00 C ATOM 586 CD GLU A 38 -9.157 9.352 -7.146 1.00 0.00 C ATOM 587 OE1 GLU A 38 -10.003 10.257 -7.023 1.00 0.00 O ATOM 588 OE2 GLU A 38 -9.128 8.402 -6.347 1.00 0.00 O ATOM 0 H GLU A 38 -7.214 10.468 -10.700 1.00 0.00 H new ATOM 0 HA GLU A 38 -5.141 11.115 -8.697 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -6.457 9.887 -7.080 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -7.298 11.284 -7.720 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -8.642 9.797 -9.183 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -7.809 8.404 -8.523 1.00 0.00 H new ATOM 595 N VAL A 39 -4.135 8.826 -8.641 1.00 0.00 N ATOM 596 CA VAL A 39 -3.325 7.654 -8.872 1.00 0.00 C ATOM 597 C VAL A 39 -3.761 6.578 -7.911 1.00 0.00 C ATOM 598 O VAL A 39 -3.687 6.749 -6.682 1.00 0.00 O ATOM 599 CB VAL A 39 -1.815 7.935 -8.675 1.00 0.00 C ATOM 600 CG1 VAL A 39 -0.967 6.818 -9.268 1.00 0.00 C ATOM 601 CG2 VAL A 39 -1.420 9.286 -9.249 1.00 0.00 C ATOM 0 H VAL A 39 -3.828 9.402 -7.858 1.00 0.00 H new ATOM 0 HA VAL A 39 -3.464 7.341 -9.907 1.00 0.00 H new ATOM 0 HB VAL A 39 -1.625 7.967 -7.602 1.00 0.00 H new ATOM 0 HG11 VAL A 39 0.089 7.042 -9.115 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -1.213 5.876 -8.778 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -1.169 6.735 -10.336 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -0.354 9.450 -9.093 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -1.638 9.305 -10.317 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -1.985 10.073 -8.749 1.00 0.00 H new ATOM 611 N LEU A 40 -4.229 5.508 -8.463 1.00 0.00 N ATOM 612 CA LEU A 40 -4.748 4.421 -7.719 1.00 0.00 C ATOM 613 C LEU A 40 -3.824 3.246 -7.789 1.00 0.00 C ATOM 614 O LEU A 40 -3.384 2.831 -8.865 1.00 0.00 O ATOM 615 CB LEU A 40 -6.134 4.046 -8.228 1.00 0.00 C ATOM 616 CG LEU A 40 -7.187 5.143 -8.117 1.00 0.00 C ATOM 617 CD1 LEU A 40 -8.514 4.667 -8.673 1.00 0.00 C ATOM 618 CD2 LEU A 40 -7.332 5.592 -6.669 1.00 0.00 C ATOM 0 H LEU A 40 -4.259 5.367 -9.473 1.00 0.00 H new ATOM 0 HA LEU A 40 -4.833 4.724 -6.676 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -6.051 3.749 -9.273 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -6.482 3.173 -7.675 1.00 0.00 H new ATOM 0 HG LEU A 40 -6.862 5.999 -8.709 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -9.252 5.464 -8.585 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -8.393 4.399 -9.723 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -8.852 3.796 -8.112 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -8.087 6.375 -6.605 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -7.635 4.745 -6.054 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -6.378 5.978 -6.310 1.00 0.00 H new ATOM 630 N TYR A 41 -3.541 2.734 -6.654 1.00 0.00 N ATOM 631 CA TYR A 41 -2.676 1.615 -6.473 1.00 0.00 C ATOM 632 C TYR A 41 -3.491 0.434 -6.091 1.00 0.00 C ATOM 633 O TYR A 41 -4.509 0.574 -5.424 1.00 0.00 O ATOM 634 CB TYR A 41 -1.691 1.876 -5.326 1.00 0.00 C ATOM 635 CG TYR A 41 -0.657 2.926 -5.593 1.00 0.00 C ATOM 636 CD1 TYR A 41 -0.979 4.273 -5.622 1.00 0.00 C ATOM 637 CD2 TYR A 41 0.651 2.566 -5.816 1.00 0.00 C ATOM 638 CE1 TYR A 41 -0.017 5.219 -5.871 1.00 0.00 C ATOM 639 CE2 TYR A 41 1.614 3.502 -6.058 1.00 0.00 C ATOM 640 CZ TYR A 41 1.280 4.829 -6.087 1.00 0.00 C ATOM 641 OH TYR A 41 2.252 5.767 -6.337 1.00 0.00 O ATOM 0 H TYR A 41 -3.920 3.095 -5.778 1.00 0.00 H new ATOM 0 HA TYR A 41 -2.132 1.446 -7.403 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -2.258 2.166 -4.441 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -1.182 0.942 -5.087 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -1.999 4.582 -5.447 1.00 0.00 H new ATOM 0 HD2 TYR A 41 0.922 1.521 -5.799 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -0.280 6.266 -5.897 1.00 0.00 H new ATOM 0 HE2 TYR A 41 2.636 3.197 -6.226 1.00 0.00 H new ATOM 0 HH TYR A 41 3.114 5.319 -6.466 1.00 0.00 H new ATOM 651 N LEU A 42 -3.053 -0.705 -6.494 1.00 0.00 N ATOM 652 CA LEU A 42 -3.662 -1.920 -6.086 1.00 0.00 C ATOM 653 C LEU A 42 -2.719 -2.558 -5.126 1.00 0.00 C ATOM 654 O LEU A 42 -1.597 -2.950 -5.500 1.00 0.00 O ATOM 655 CB LEU A 42 -3.918 -2.850 -7.266 1.00 0.00 C ATOM 656 CG LEU A 42 -4.486 -4.228 -6.904 1.00 0.00 C ATOM 657 CD1 LEU A 42 -5.827 -4.101 -6.193 1.00 0.00 C ATOM 658 CD2 LEU A 42 -4.611 -5.088 -8.139 1.00 0.00 C ATOM 0 H LEU A 42 -2.256 -0.821 -7.120 1.00 0.00 H new ATOM 0 HA LEU A 42 -4.633 -1.722 -5.633 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -4.609 -2.359 -7.951 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -2.982 -2.992 -7.805 1.00 0.00 H new ATOM 0 HG LEU A 42 -3.792 -4.711 -6.216 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -6.205 -5.094 -5.949 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -5.700 -3.526 -5.276 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -6.538 -3.592 -6.845 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -5.015 -6.062 -7.865 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -5.279 -4.606 -8.852 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -3.629 -5.218 -8.593 1.00 0.00 H new ATOM 670 N VAL A 43 -3.127 -2.637 -3.908 1.00 0.00 N ATOM 671 CA VAL A 43 -2.262 -3.106 -2.890 1.00 0.00 C ATOM 672 C VAL A 43 -2.847 -4.377 -2.270 1.00 0.00 C ATOM 673 O VAL A 43 -4.085 -4.567 -2.233 1.00 0.00 O ATOM 674 CB VAL A 43 -2.049 -1.985 -1.831 1.00 0.00 C ATOM 675 CG1 VAL A 43 -3.133 -1.847 -0.787 1.00 0.00 C ATOM 676 CG2 VAL A 43 -0.646 -1.919 -1.310 1.00 0.00 C ATOM 0 H VAL A 43 -4.063 -2.380 -3.593 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.287 -3.357 -3.307 1.00 0.00 H new ATOM 0 HB VAL A 43 -2.179 -1.062 -2.396 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -2.879 -1.037 -0.104 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -4.082 -1.626 -1.275 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -3.221 -2.779 -0.228 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -0.568 -1.117 -0.576 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -0.388 -2.868 -0.839 1.00 0.00 H new ATOM 0 HG23 VAL A 43 0.040 -1.725 -2.135 1.00 0.00 H new ATOM 686 N HIS A 44 -1.979 -5.269 -1.855 1.00 0.00 N ATOM 687 CA HIS A 44 -2.405 -6.507 -1.222 1.00 0.00 C ATOM 688 C HIS A 44 -1.880 -6.563 0.172 1.00 0.00 C ATOM 689 O HIS A 44 -0.674 -6.402 0.405 1.00 0.00 O ATOM 690 CB HIS A 44 -1.981 -7.742 -2.015 1.00 0.00 C ATOM 691 CG HIS A 44 -2.660 -7.848 -3.335 1.00 0.00 C ATOM 692 ND1 HIS A 44 -1.997 -7.824 -4.528 1.00 0.00 N ATOM 693 CD2 HIS A 44 -3.962 -7.955 -3.638 1.00 0.00 C ATOM 694 CE1 HIS A 44 -2.860 -7.907 -5.507 1.00 0.00 C ATOM 695 NE2 HIS A 44 -4.057 -7.987 -4.990 1.00 0.00 N ATOM 0 H HIS A 44 -0.968 -5.165 -1.942 1.00 0.00 H new ATOM 0 HA HIS A 44 -3.495 -6.513 -1.199 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -0.902 -7.715 -2.169 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -2.197 -8.635 -1.429 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -4.781 -8.006 -2.936 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -2.624 -7.909 -6.561 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -4.926 -8.062 -5.520 1.00 0.00 H new ATOM 704 N TYR A 45 -2.784 -6.767 1.089 1.00 0.00 N ATOM 705 CA TYR A 45 -2.505 -6.712 2.498 1.00 0.00 C ATOM 706 C TYR A 45 -1.940 -8.004 2.998 1.00 0.00 C ATOM 707 O TYR A 45 -2.649 -8.990 3.134 1.00 0.00 O ATOM 708 CB TYR A 45 -3.776 -6.331 3.274 1.00 0.00 C ATOM 709 CG TYR A 45 -4.326 -4.987 2.860 1.00 0.00 C ATOM 710 CD1 TYR A 45 -3.878 -3.836 3.460 1.00 0.00 C ATOM 711 CD2 TYR A 45 -5.263 -4.873 1.840 1.00 0.00 C ATOM 712 CE1 TYR A 45 -4.336 -2.605 3.062 1.00 0.00 C ATOM 713 CE2 TYR A 45 -5.738 -3.639 1.441 1.00 0.00 C ATOM 714 CZ TYR A 45 -5.263 -2.505 2.060 1.00 0.00 C ATOM 715 OH TYR A 45 -5.692 -1.261 1.664 1.00 0.00 O ATOM 0 H TYR A 45 -3.758 -6.981 0.873 1.00 0.00 H new ATOM 0 HA TYR A 45 -1.749 -5.944 2.664 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -4.537 -7.095 3.116 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -3.555 -6.316 4.341 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -3.153 -3.900 4.258 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -5.626 -5.765 1.351 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -3.964 -1.712 3.541 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -6.473 -3.565 0.653 1.00 0.00 H new ATOM 0 HH TYR A 45 -6.637 -1.151 1.899 1.00 0.00 H new ATOM 864 N GLU A 54 -7.289 -3.998 -2.749 1.00 0.00 N ATOM 865 CA GLU A 54 -7.864 -2.677 -2.618 1.00 0.00 C ATOM 866 C GLU A 54 -7.109 -1.643 -3.405 1.00 0.00 C ATOM 867 O GLU A 54 -5.872 -1.709 -3.540 1.00 0.00 O ATOM 868 CB GLU A 54 -7.971 -2.324 -1.126 1.00 0.00 C ATOM 869 CG GLU A 54 -8.807 -1.106 -0.773 1.00 0.00 C ATOM 870 CD GLU A 54 -9.123 -1.066 0.712 1.00 0.00 C ATOM 871 OE1 GLU A 54 -8.263 -0.662 1.522 1.00 0.00 O ATOM 872 OE2 GLU A 54 -10.244 -1.487 1.102 1.00 0.00 O ATOM 0 HA GLU A 54 -8.866 -2.683 -3.048 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -8.385 -3.185 -0.601 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -6.964 -2.169 -0.740 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -8.272 -0.200 -1.058 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -9.735 -1.121 -1.344 1.00 0.00 H new ATOM 879 N TRP A 55 -7.876 -0.728 -3.959 1.00 0.00 N ATOM 880 CA TRP A 55 -7.384 0.354 -4.751 1.00 0.00 C ATOM 881 C TRP A 55 -7.386 1.616 -3.929 1.00 0.00 C ATOM 882 O TRP A 55 -8.443 2.200 -3.643 1.00 0.00 O ATOM 883 CB TRP A 55 -8.238 0.518 -5.997 1.00 0.00 C ATOM 884 CG TRP A 55 -8.158 -0.658 -6.911 1.00 0.00 C ATOM 885 CD1 TRP A 55 -8.824 -1.853 -6.794 1.00 0.00 C ATOM 886 CD2 TRP A 55 -7.351 -0.755 -8.078 1.00 0.00 C ATOM 887 NE1 TRP A 55 -8.485 -2.674 -7.849 1.00 0.00 N ATOM 888 CE2 TRP A 55 -7.576 -2.020 -8.645 1.00 0.00 C ATOM 889 CE3 TRP A 55 -6.459 0.116 -8.699 1.00 0.00 C ATOM 890 CZ2 TRP A 55 -6.938 -2.432 -9.811 1.00 0.00 C ATOM 891 CZ3 TRP A 55 -5.828 -0.292 -9.846 1.00 0.00 C ATOM 892 CH2 TRP A 55 -6.068 -1.550 -10.392 1.00 0.00 C ATOM 0 H TRP A 55 -8.891 -0.726 -3.861 1.00 0.00 H new ATOM 0 HA TRP A 55 -6.362 0.142 -5.066 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -9.276 0.674 -5.703 1.00 0.00 H new ATOM 0 HB3 TRP A 55 -7.921 1.412 -6.534 1.00 0.00 H new ATOM 0 HD1 TRP A 55 -9.508 -2.110 -5.999 1.00 0.00 H new ATOM 0 HE1 TRP A 55 -8.849 -3.613 -8.012 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -6.268 1.095 -8.285 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 -7.122 -3.406 -10.239 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 -5.132 0.374 -10.335 1.00 0.00 H new ATOM 0 HH2 TRP A 55 -5.554 -1.837 -11.298 1.00 0.00 H new ATOM 903 N VAL A 56 -6.230 2.021 -3.545 1.00 0.00 N ATOM 904 CA VAL A 56 -6.054 3.130 -2.656 1.00 0.00 C ATOM 905 C VAL A 56 -5.160 4.215 -3.290 1.00 0.00 C ATOM 906 O VAL A 56 -4.306 3.911 -4.121 1.00 0.00 O ATOM 907 CB VAL A 56 -5.500 2.614 -1.280 1.00 0.00 C ATOM 908 CG1 VAL A 56 -4.277 1.726 -1.458 1.00 0.00 C ATOM 909 CG2 VAL A 56 -5.206 3.745 -0.317 1.00 0.00 C ATOM 0 H VAL A 56 -5.356 1.587 -3.842 1.00 0.00 H new ATOM 0 HA VAL A 56 -7.017 3.605 -2.471 1.00 0.00 H new ATOM 0 HB VAL A 56 -6.293 2.009 -0.841 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -3.926 1.391 -0.482 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -4.541 0.860 -2.066 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -3.487 2.290 -1.954 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -4.826 3.336 0.619 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -4.460 4.409 -0.753 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -6.121 4.305 -0.123 1.00 0.00 H new ATOM 919 N LYS A 57 -5.425 5.478 -2.941 1.00 0.00 N ATOM 920 CA LYS A 57 -4.655 6.610 -3.438 1.00 0.00 C ATOM 921 C LYS A 57 -3.274 6.706 -2.816 1.00 0.00 C ATOM 922 O LYS A 57 -3.046 6.229 -1.715 1.00 0.00 O ATOM 923 CB LYS A 57 -5.409 7.923 -3.244 1.00 0.00 C ATOM 924 CG LYS A 57 -6.330 8.258 -4.386 1.00 0.00 C ATOM 925 CD LYS A 57 -7.008 9.614 -4.213 1.00 0.00 C ATOM 926 CE LYS A 57 -8.173 9.585 -3.231 1.00 0.00 C ATOM 927 NZ LYS A 57 -9.253 8.677 -3.688 1.00 0.00 N ATOM 0 H LYS A 57 -6.180 5.738 -2.306 1.00 0.00 H new ATOM 0 HA LYS A 57 -4.518 6.432 -4.505 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -5.990 7.867 -2.323 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -4.689 8.732 -3.118 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -5.764 8.255 -5.318 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -7.092 7.483 -4.473 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -6.271 10.340 -3.870 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -7.368 9.959 -5.182 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -7.816 9.263 -2.253 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -8.572 10.592 -3.109 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -10.129 8.891 -3.170 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -9.412 8.812 -4.707 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -8.977 7.691 -3.508 1.00 0.00 H new ATOM 941 N ALA A 58 -2.391 7.395 -3.513 1.00 0.00 N ATOM 942 CA ALA A 58 -0.985 7.546 -3.136 1.00 0.00 C ATOM 943 C ALA A 58 -0.799 8.236 -1.795 1.00 0.00 C ATOM 944 O ALA A 58 0.065 7.860 -0.999 1.00 0.00 O ATOM 945 CB ALA A 58 -0.252 8.328 -4.201 1.00 0.00 C ATOM 0 H ALA A 58 -2.630 7.879 -4.378 1.00 0.00 H new ATOM 0 HA ALA A 58 -0.576 6.540 -3.043 1.00 0.00 H new ATOM 0 HB1 ALA A 58 0.794 8.438 -3.916 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -0.316 7.797 -5.151 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -0.705 9.314 -4.305 1.00 0.00 H new ATOM 951 N ASP A 59 -1.604 9.241 -1.548 1.00 0.00 N ATOM 952 CA ASP A 59 -1.509 10.027 -0.313 1.00 0.00 C ATOM 953 C ASP A 59 -2.299 9.386 0.793 1.00 0.00 C ATOM 954 O ASP A 59 -2.321 9.861 1.929 1.00 0.00 O ATOM 955 CB ASP A 59 -1.965 11.475 -0.524 1.00 0.00 C ATOM 956 CG ASP A 59 -1.089 12.225 -1.496 1.00 0.00 C ATOM 957 OD1 ASP A 59 -0.051 12.785 -1.072 1.00 0.00 O ATOM 958 OD2 ASP A 59 -1.425 12.260 -2.711 1.00 0.00 O ATOM 0 H ASP A 59 -2.342 9.546 -2.183 1.00 0.00 H new ATOM 0 HA ASP A 59 -0.458 10.048 -0.025 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -2.992 11.479 -0.889 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -1.966 11.995 0.434 1.00 0.00 H new ATOM 963 N ARG A 60 -2.950 8.308 0.456 1.00 0.00 N ATOM 964 CA ARG A 60 -3.744 7.536 1.387 1.00 0.00 C ATOM 965 C ARG A 60 -2.905 6.365 1.907 1.00 0.00 C ATOM 966 O ARG A 60 -3.368 5.511 2.667 1.00 0.00 O ATOM 967 CB ARG A 60 -5.000 7.073 0.653 1.00 0.00 C ATOM 968 CG ARG A 60 -6.280 7.669 1.185 1.00 0.00 C ATOM 969 CD ARG A 60 -6.794 6.851 2.342 1.00 0.00 C ATOM 970 NE ARG A 60 -7.880 7.495 3.102 1.00 0.00 N ATOM 971 CZ ARG A 60 -9.114 7.790 2.653 1.00 0.00 C ATOM 972 NH1 ARG A 60 -9.437 7.593 1.371 1.00 0.00 N ATOM 973 NH2 ARG A 60 -10.013 8.297 3.495 1.00 0.00 N ATOM 0 H ARG A 60 -2.947 7.929 -0.491 1.00 0.00 H new ATOM 0 HA ARG A 60 -4.046 8.125 2.253 1.00 0.00 H new ATOM 0 HB2 ARG A 60 -4.905 7.327 -0.403 1.00 0.00 H new ATOM 0 HB3 ARG A 60 -5.064 5.987 0.715 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -6.106 8.696 1.505 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -7.029 7.705 0.394 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -7.149 5.892 1.965 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -5.967 6.641 3.020 1.00 0.00 H new ATOM 0 HE ARG A 60 -7.675 7.743 4.070 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -8.745 7.216 0.723 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -10.375 7.820 1.041 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -9.764 8.459 4.471 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -10.951 8.524 3.164 1.00 0.00 H new ATOM 987 N ILE A 61 -1.662 6.381 1.507 1.00 0.00 N ATOM 988 CA ILE A 61 -0.687 5.402 1.845 1.00 0.00 C ATOM 989 C ILE A 61 0.458 6.128 2.577 1.00 0.00 C ATOM 990 O ILE A 61 0.665 7.335 2.370 1.00 0.00 O ATOM 991 CB ILE A 61 -0.138 4.740 0.525 1.00 0.00 C ATOM 992 CG1 ILE A 61 -1.271 4.057 -0.260 1.00 0.00 C ATOM 993 CG2 ILE A 61 0.972 3.753 0.807 1.00 0.00 C ATOM 994 CD1 ILE A 61 -0.831 3.430 -1.573 1.00 0.00 C ATOM 0 H ILE A 61 -1.292 7.118 0.907 1.00 0.00 H new ATOM 0 HA ILE A 61 -1.115 4.624 2.477 1.00 0.00 H new ATOM 0 HB ILE A 61 0.278 5.542 -0.085 1.00 0.00 H new ATOM 0 HG12 ILE A 61 -1.717 3.285 0.367 1.00 0.00 H new ATOM 0 HG13 ILE A 61 -2.050 4.791 -0.464 1.00 0.00 H new ATOM 0 HG21 ILE A 61 1.321 3.320 -0.131 1.00 0.00 H new ATOM 0 HG22 ILE A 61 1.798 4.266 1.300 1.00 0.00 H new ATOM 0 HG23 ILE A 61 0.598 2.960 1.455 1.00 0.00 H new ATOM 0 HD11 ILE A 61 -1.690 2.970 -2.063 1.00 0.00 H new ATOM 0 HD12 ILE A 61 -0.413 4.200 -2.222 1.00 0.00 H new ATOM 0 HD13 ILE A 61 -0.075 2.670 -1.378 1.00 0.00 H new ATOM 1006 N ILE A 62 1.166 5.426 3.421 1.00 0.00 N ATOM 1007 CA ILE A 62 2.318 5.954 4.095 1.00 0.00 C ATOM 1008 C ILE A 62 3.507 5.291 3.452 1.00 0.00 C ATOM 1009 O ILE A 62 3.704 4.069 3.580 1.00 0.00 O ATOM 1010 CB ILE A 62 2.361 5.660 5.644 1.00 0.00 C ATOM 1011 CG1 ILE A 62 1.139 6.211 6.400 1.00 0.00 C ATOM 1012 CG2 ILE A 62 3.644 6.195 6.272 1.00 0.00 C ATOM 1013 CD1 ILE A 62 -0.115 5.373 6.275 1.00 0.00 C ATOM 0 H ILE A 62 0.954 4.458 3.662 1.00 0.00 H new ATOM 0 HA ILE A 62 2.302 7.040 4.002 1.00 0.00 H new ATOM 0 HB ILE A 62 2.337 4.574 5.740 1.00 0.00 H new ATOM 0 HG12 ILE A 62 1.394 6.303 7.456 1.00 0.00 H new ATOM 0 HG13 ILE A 62 0.926 7.216 6.035 1.00 0.00 H new ATOM 0 HG21 ILE A 62 3.645 5.977 7.340 1.00 0.00 H new ATOM 0 HG22 ILE A 62 4.505 5.718 5.804 1.00 0.00 H new ATOM 0 HG23 ILE A 62 3.701 7.273 6.121 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -0.922 5.839 6.840 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -0.401 5.301 5.226 1.00 0.00 H new ATOM 0 HD13 ILE A 62 0.074 4.374 6.669 1.00 0.00 H new ATOM 1025 N TRP A 63 4.243 6.064 2.713 1.00 0.00 N ATOM 1026 CA TRP A 63 5.380 5.570 1.993 1.00 0.00 C ATOM 1027 C TRP A 63 6.616 5.612 2.842 1.00 0.00 C ATOM 1028 O TRP A 63 6.995 6.685 3.335 1.00 0.00 O ATOM 1029 CB TRP A 63 5.591 6.374 0.714 1.00 0.00 C ATOM 1030 CG TRP A 63 4.488 6.183 -0.260 1.00 0.00 C ATOM 1031 CD1 TRP A 63 3.329 6.890 -0.338 1.00 0.00 C ATOM 1032 CD2 TRP A 63 4.433 5.201 -1.287 1.00 0.00 C ATOM 1033 NE1 TRP A 63 2.552 6.400 -1.347 1.00 0.00 N ATOM 1034 CE2 TRP A 63 3.210 5.365 -1.950 1.00 0.00 C ATOM 1035 CE3 TRP A 63 5.306 4.198 -1.711 1.00 0.00 C ATOM 1036 CZ2 TRP A 63 2.835 4.561 -3.008 1.00 0.00 C ATOM 1037 CZ3 TRP A 63 4.933 3.400 -2.765 1.00 0.00 C ATOM 1038 CH2 TRP A 63 3.710 3.585 -3.403 1.00 0.00 C ATOM 0 H TRP A 63 4.072 7.062 2.591 1.00 0.00 H new ATOM 0 HA TRP A 63 5.185 4.531 1.728 1.00 0.00 H new ATOM 0 HB2 TRP A 63 5.674 7.432 0.962 1.00 0.00 H new ATOM 0 HB3 TRP A 63 6.534 6.079 0.254 1.00 0.00 H new ATOM 0 HD1 TRP A 63 3.063 7.717 0.304 1.00 0.00 H new ATOM 0 HE1 TRP A 63 1.630 6.749 -1.609 1.00 0.00 H new ATOM 0 HE3 TRP A 63 6.257 4.052 -1.220 1.00 0.00 H new ATOM 0 HZ2 TRP A 63 1.886 4.697 -3.506 1.00 0.00 H new ATOM 0 HZ3 TRP A 63 5.598 2.619 -3.103 1.00 0.00 H new ATOM 0 HH2 TRP A 63 3.445 2.943 -4.230 1.00 0.00 H new ATOM 1049 N PRO A 64 7.246 4.455 3.082 1.00 0.00 N ATOM 1050 CA PRO A 64 8.495 4.417 3.796 1.00 0.00 C ATOM 1051 C PRO A 64 9.589 5.006 2.934 1.00 0.00 C ATOM 1052 O PRO A 64 9.905 4.487 1.851 1.00 0.00 O ATOM 1053 CB PRO A 64 8.749 2.918 4.036 1.00 0.00 C ATOM 1054 CG PRO A 64 7.445 2.261 3.750 1.00 0.00 C ATOM 1055 CD PRO A 64 6.784 3.111 2.715 1.00 0.00 C ATOM 0 HA PRO A 64 8.474 4.987 4.725 1.00 0.00 H new ATOM 0 HB2 PRO A 64 9.534 2.540 3.381 1.00 0.00 H new ATOM 0 HB3 PRO A 64 9.070 2.730 5.061 1.00 0.00 H new ATOM 0 HG2 PRO A 64 7.590 1.244 3.387 1.00 0.00 H new ATOM 0 HG3 PRO A 64 6.834 2.194 4.650 1.00 0.00 H new ATOM 0 HD2 PRO A 64 7.090 2.836 1.706 1.00 0.00 H new ATOM 0 HD3 PRO A 64 5.698 3.029 2.753 1.00 0.00 H new