USER MOD reduce.3.24.130724 H: found=0, std=0, add=220, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 218 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 26 ASN : amide:sc= -4.92! C(o=-5.6!,f=-21!) USER MOD Set 1.2: A 29 THR OG1 : rot 180:sc= -0.651 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot -27:sc= 0.00994 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -117:sc= 0 (180deg=-0.124) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.0365 X(o=-0.036,f=-0.16) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 31:sc= 0.7 USER MOD Single : A 33 SER OG : rot 180:sc= -0.0237 USER MOD Single : A 36 HIS : no HD1:sc= 0 X(o=0,f=-0.055) USER MOD ----------------------------------------------------------------- ATOM 85 N PRO A 9 5.343 -0.035 -10.233 1.00 0.00 N ATOM 86 CA PRO A 9 6.698 -0.240 -10.754 1.00 0.00 C ATOM 87 C PRO A 9 7.762 -0.108 -9.670 1.00 0.00 C ATOM 88 O PRO A 9 7.652 0.733 -8.778 1.00 0.00 O ATOM 89 CB PRO A 9 6.851 0.874 -11.792 1.00 0.00 C ATOM 90 CG PRO A 9 5.908 1.938 -11.348 1.00 0.00 C ATOM 91 CD PRO A 9 4.747 1.224 -10.712 1.00 0.00 C ATOM 0 HA PRO A 9 6.831 -1.242 -11.162 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.876 1.243 -11.828 1.00 0.00 H new ATOM 0 HB3 PRO A 9 6.605 0.519 -12.793 1.00 0.00 H new ATOM 0 HG2 PRO A 9 6.387 2.613 -10.639 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.578 2.544 -12.192 1.00 0.00 H new ATOM 0 HD2 PRO A 9 4.318 1.803 -9.894 1.00 0.00 H new ATOM 0 HD3 PRO A 9 3.945 1.043 -11.428 1.00 0.00 H new ATOM 99 N TYR A 10 8.791 -0.944 -9.753 1.00 0.00 N ATOM 100 CA TYR A 10 9.874 -0.922 -8.777 1.00 0.00 C ATOM 101 C TYR A 10 10.284 0.511 -8.451 1.00 0.00 C ATOM 102 O TYR A 10 10.568 1.307 -9.345 1.00 0.00 O ATOM 103 CB TYR A 10 11.080 -1.702 -9.304 1.00 0.00 C ATOM 104 CG TYR A 10 12.260 -1.704 -8.359 1.00 0.00 C ATOM 105 CD1 TYR A 10 12.382 -2.673 -7.371 1.00 0.00 C ATOM 106 CD2 TYR A 10 13.252 -0.736 -8.453 1.00 0.00 C ATOM 107 CE1 TYR A 10 13.458 -2.679 -6.505 1.00 0.00 C ATOM 108 CE2 TYR A 10 14.333 -0.735 -7.592 1.00 0.00 C ATOM 109 CZ TYR A 10 14.431 -1.708 -6.620 1.00 0.00 C ATOM 110 OH TYR A 10 15.505 -1.709 -5.759 1.00 0.00 O ATOM 0 H TYR A 10 8.898 -1.645 -10.486 1.00 0.00 H new ATOM 0 HA TYR A 10 9.515 -1.395 -7.863 1.00 0.00 H new ATOM 0 HB2 TYR A 10 10.779 -2.732 -9.499 1.00 0.00 H new ATOM 0 HB3 TYR A 10 11.390 -1.275 -10.258 1.00 0.00 H new ATOM 0 HD1 TYR A 10 11.622 -3.435 -7.278 1.00 0.00 H new ATOM 0 HD2 TYR A 10 13.177 0.029 -9.212 1.00 0.00 H new ATOM 0 HE1 TYR A 10 13.537 -3.440 -5.742 1.00 0.00 H new ATOM 0 HE2 TYR A 10 15.097 0.024 -7.680 1.00 0.00 H new ATOM 0 HH TYR A 10 16.098 -0.960 -5.975 1.00 0.00 H new ATOM 120 N GLY A 11 10.313 0.833 -7.161 1.00 0.00 N ATOM 121 CA GLY A 11 10.690 2.169 -6.738 1.00 0.00 C ATOM 122 C GLY A 11 9.525 2.941 -6.151 1.00 0.00 C ATOM 123 O GLY A 11 9.672 3.623 -5.137 1.00 0.00 O ATOM 0 H GLY A 11 10.082 0.192 -6.402 1.00 0.00 H new ATOM 0 HA2 GLY A 11 11.487 2.101 -5.998 1.00 0.00 H new ATOM 0 HA3 GLY A 11 11.092 2.717 -7.590 1.00 0.00 H new ATOM 127 N TRP A 12 8.366 2.836 -6.790 1.00 0.00 N ATOM 128 CA TRP A 12 7.171 3.532 -6.327 1.00 0.00 C ATOM 129 C TRP A 12 6.492 2.758 -5.202 1.00 0.00 C ATOM 130 O TRP A 12 6.693 1.553 -5.058 1.00 0.00 O ATOM 131 CB TRP A 12 6.193 3.736 -7.484 1.00 0.00 C ATOM 132 CG TRP A 12 6.603 4.831 -8.422 1.00 0.00 C ATOM 133 CD1 TRP A 12 7.384 4.706 -9.536 1.00 0.00 C ATOM 134 CD2 TRP A 12 6.254 6.216 -8.328 1.00 0.00 C ATOM 135 NE1 TRP A 12 7.541 5.931 -10.139 1.00 0.00 N ATOM 136 CE2 TRP A 12 6.857 6.873 -9.418 1.00 0.00 C ATOM 137 CE3 TRP A 12 5.488 6.965 -7.429 1.00 0.00 C ATOM 138 CZ2 TRP A 12 6.719 8.242 -9.630 1.00 0.00 C ATOM 139 CZ3 TRP A 12 5.353 8.323 -7.642 1.00 0.00 C ATOM 140 CH2 TRP A 12 5.965 8.951 -8.735 1.00 0.00 C ATOM 0 H TRP A 12 8.228 2.275 -7.631 1.00 0.00 H new ATOM 0 HA TRP A 12 7.475 4.505 -5.942 1.00 0.00 H new ATOM 0 HB2 TRP A 12 6.102 2.804 -8.042 1.00 0.00 H new ATOM 0 HB3 TRP A 12 5.206 3.963 -7.081 1.00 0.00 H new ATOM 0 HD1 TRP A 12 7.814 3.781 -9.890 1.00 0.00 H new ATOM 0 HE1 TRP A 12 8.080 6.110 -10.986 1.00 0.00 H new ATOM 0 HE3 TRP A 12 5.011 6.491 -6.584 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 7.191 8.727 -10.472 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 4.765 8.912 -6.953 1.00 0.00 H new ATOM 0 HH2 TRP A 12 5.839 10.015 -8.874 1.00 0.00 H new ATOM 151 N GLU A 13 5.689 3.459 -4.407 1.00 0.00 N ATOM 152 CA GLU A 13 4.982 2.836 -3.295 1.00 0.00 C ATOM 153 C GLU A 13 3.748 3.648 -2.911 1.00 0.00 C ATOM 154 O GLU A 13 3.847 4.834 -2.596 1.00 0.00 O ATOM 155 CB GLU A 13 5.910 2.696 -2.086 1.00 0.00 C ATOM 156 CG GLU A 13 5.315 1.876 -0.954 1.00 0.00 C ATOM 157 CD GLU A 13 5.633 0.398 -1.074 1.00 0.00 C ATOM 158 OE1 GLU A 13 4.991 -0.282 -1.902 1.00 0.00 O ATOM 159 OE2 GLU A 13 6.524 -0.078 -0.341 1.00 0.00 O ATOM 0 H GLU A 13 5.512 4.458 -4.513 1.00 0.00 H new ATOM 0 HA GLU A 13 4.659 1.845 -3.613 1.00 0.00 H new ATOM 0 HB2 GLU A 13 6.843 2.233 -2.407 1.00 0.00 H new ATOM 0 HB3 GLU A 13 6.158 3.689 -1.712 1.00 0.00 H new ATOM 0 HG2 GLU A 13 5.693 2.249 -0.002 1.00 0.00 H new ATOM 0 HG3 GLU A 13 4.233 2.011 -0.942 1.00 0.00 H new ATOM 166 N GLU A 14 2.588 3.000 -2.940 1.00 0.00 N ATOM 167 CA GLU A 14 1.335 3.662 -2.597 1.00 0.00 C ATOM 168 C GLU A 14 1.052 3.551 -1.102 1.00 0.00 C ATOM 169 O GLU A 14 0.815 2.460 -0.584 1.00 0.00 O ATOM 170 CB GLU A 14 0.177 3.056 -3.393 1.00 0.00 C ATOM 171 CG GLU A 14 0.148 1.537 -3.363 1.00 0.00 C ATOM 172 CD GLU A 14 -1.257 0.979 -3.483 1.00 0.00 C ATOM 173 OE1 GLU A 14 -1.904 1.218 -4.524 1.00 0.00 O ATOM 174 OE2 GLU A 14 -1.708 0.301 -2.536 1.00 0.00 O ATOM 0 H GLU A 14 2.490 2.018 -3.197 1.00 0.00 H new ATOM 0 HA GLU A 14 1.430 4.717 -2.854 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.764 3.437 -2.997 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.245 3.389 -4.428 1.00 0.00 H new ATOM 0 HG2 GLU A 14 0.760 1.149 -4.177 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.596 1.187 -2.433 1.00 0.00 H new ATOM 181 N ALA A 15 1.081 4.687 -0.414 1.00 0.00 N ATOM 182 CA ALA A 15 0.826 4.718 1.021 1.00 0.00 C ATOM 183 C ALA A 15 -0.417 5.540 1.341 1.00 0.00 C ATOM 184 O ALA A 15 -0.958 6.228 0.474 1.00 0.00 O ATOM 185 CB ALA A 15 2.034 5.276 1.760 1.00 0.00 C ATOM 0 H ALA A 15 1.279 5.598 -0.827 1.00 0.00 H new ATOM 0 HA ALA A 15 0.649 3.696 1.355 1.00 0.00 H new ATOM 0 HB1 ALA A 15 1.830 5.293 2.831 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.902 4.646 1.567 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.237 6.289 1.413 1.00 0.00 H new ATOM 191 N TYR A 16 -0.866 5.464 2.589 1.00 0.00 N ATOM 192 CA TYR A 16 -2.049 6.199 3.022 1.00 0.00 C ATOM 193 C TYR A 16 -1.746 7.039 4.259 1.00 0.00 C ATOM 194 O TYR A 16 -0.776 6.786 4.974 1.00 0.00 O ATOM 195 CB TYR A 16 -3.197 5.232 3.317 1.00 0.00 C ATOM 196 CG TYR A 16 -3.482 4.268 2.187 1.00 0.00 C ATOM 197 CD1 TYR A 16 -2.585 3.257 1.867 1.00 0.00 C ATOM 198 CD2 TYR A 16 -4.649 4.369 1.440 1.00 0.00 C ATOM 199 CE1 TYR A 16 -2.842 2.374 0.836 1.00 0.00 C ATOM 200 CE2 TYR A 16 -4.915 3.491 0.408 1.00 0.00 C ATOM 201 CZ TYR A 16 -4.008 2.495 0.109 1.00 0.00 C ATOM 202 OH TYR A 16 -4.267 1.618 -0.918 1.00 0.00 O ATOM 0 H TYR A 16 -0.429 4.901 3.319 1.00 0.00 H new ATOM 0 HA TYR A 16 -2.345 6.868 2.214 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -2.961 4.664 4.217 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -4.099 5.806 3.530 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -1.671 3.159 2.434 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -5.361 5.148 1.671 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -2.134 1.593 0.601 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -5.828 3.583 -0.162 1.00 0.00 H new ATOM 0 HH TYR A 16 -3.421 1.285 -1.285 1.00 0.00 H new ATOM 212 N THR A 17 -2.584 8.041 4.506 1.00 0.00 N ATOM 213 CA THR A 17 -2.407 8.920 5.655 1.00 0.00 C ATOM 214 C THR A 17 -3.327 8.516 6.802 1.00 0.00 C ATOM 215 O THR A 17 -4.158 7.620 6.658 1.00 0.00 O ATOM 216 CB THR A 17 -2.680 10.390 5.285 1.00 0.00 C ATOM 217 OG1 THR A 17 -4.066 10.567 4.971 1.00 0.00 O ATOM 218 CG2 THR A 17 -1.828 10.818 4.101 1.00 0.00 C ATOM 0 H THR A 17 -3.392 8.264 3.925 1.00 0.00 H new ATOM 0 HA THR A 17 -1.369 8.821 5.973 1.00 0.00 H new ATOM 0 HB THR A 17 -2.420 11.011 6.142 1.00 0.00 H new ATOM 0 HG1 THR A 17 -4.232 11.505 4.739 1.00 0.00 H new ATOM 0 HG21 THR A 17 -2.039 11.860 3.859 1.00 0.00 H new ATOM 0 HG22 THR A 17 -0.773 10.710 4.354 1.00 0.00 H new ATOM 0 HG23 THR A 17 -2.060 10.191 3.240 1.00 0.00 H new ATOM 226 N ALA A 18 -3.173 9.184 7.940 1.00 0.00 N ATOM 227 CA ALA A 18 -3.992 8.897 9.111 1.00 0.00 C ATOM 228 C ALA A 18 -5.474 9.084 8.804 1.00 0.00 C ATOM 229 O ALA A 18 -6.335 8.571 9.519 1.00 0.00 O ATOM 230 CB ALA A 18 -3.577 9.783 10.276 1.00 0.00 C ATOM 0 H ALA A 18 -2.488 9.928 8.076 1.00 0.00 H new ATOM 0 HA ALA A 18 -3.834 7.855 9.387 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.197 9.558 11.144 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -2.531 9.597 10.520 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.705 10.830 10.001 1.00 0.00 H new ATOM 236 N ASP A 19 -5.764 9.821 7.738 1.00 0.00 N ATOM 237 CA ASP A 19 -7.142 10.075 7.336 1.00 0.00 C ATOM 238 C ASP A 19 -7.686 8.921 6.499 1.00 0.00 C ATOM 239 O ASP A 19 -8.790 8.433 6.739 1.00 0.00 O ATOM 240 CB ASP A 19 -7.233 11.381 6.545 1.00 0.00 C ATOM 241 CG ASP A 19 -7.232 12.603 7.443 1.00 0.00 C ATOM 242 OD1 ASP A 19 -6.535 12.577 8.479 1.00 0.00 O ATOM 243 OD2 ASP A 19 -7.929 13.585 7.110 1.00 0.00 O ATOM 0 H ASP A 19 -5.063 10.253 7.136 1.00 0.00 H new ATOM 0 HA ASP A 19 -7.747 10.163 8.239 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -6.394 11.442 5.852 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -8.142 11.376 5.944 1.00 0.00 H new ATOM 248 N GLY A 20 -6.903 8.490 5.515 1.00 0.00 N ATOM 249 CA GLY A 20 -7.324 7.398 4.657 1.00 0.00 C ATOM 250 C GLY A 20 -6.899 7.596 3.215 1.00 0.00 C ATOM 251 O GLY A 20 -6.781 6.632 2.458 1.00 0.00 O ATOM 0 H GLY A 20 -5.985 8.877 5.297 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -6.905 6.464 5.031 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -8.409 7.302 4.703 1.00 0.00 H new ATOM 255 N ILE A 21 -6.671 8.848 2.834 1.00 0.00 N ATOM 256 CA ILE A 21 -6.258 9.169 1.474 1.00 0.00 C ATOM 257 C ILE A 21 -5.056 8.330 1.052 1.00 0.00 C ATOM 258 O ILE A 21 -4.312 7.825 1.892 1.00 0.00 O ATOM 259 CB ILE A 21 -5.904 10.661 1.330 1.00 0.00 C ATOM 260 CG1 ILE A 21 -7.135 11.528 1.603 1.00 0.00 C ATOM 261 CG2 ILE A 21 -5.349 10.943 -0.058 1.00 0.00 C ATOM 262 CD1 ILE A 21 -6.801 12.969 1.921 1.00 0.00 C ATOM 0 H ILE A 21 -6.765 9.657 3.448 1.00 0.00 H new ATOM 0 HA ILE A 21 -7.104 8.941 0.825 1.00 0.00 H new ATOM 0 HB ILE A 21 -5.137 10.909 2.064 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -7.790 11.499 0.732 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -7.693 11.100 2.436 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -5.104 12.002 -0.144 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.450 10.348 -0.218 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -6.095 10.682 -0.808 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -7.721 13.524 2.103 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -6.171 13.009 2.810 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -6.270 13.414 1.079 1.00 0.00 H new ATOM 274 N LYS A 22 -4.872 8.188 -0.256 1.00 0.00 N ATOM 275 CA LYS A 22 -3.759 7.413 -0.792 1.00 0.00 C ATOM 276 C LYS A 22 -2.888 8.271 -1.704 1.00 0.00 C ATOM 277 O LYS A 22 -3.396 9.070 -2.492 1.00 0.00 O ATOM 278 CB LYS A 22 -4.281 6.198 -1.563 1.00 0.00 C ATOM 279 CG LYS A 22 -3.252 5.582 -2.495 1.00 0.00 C ATOM 280 CD LYS A 22 -3.311 6.204 -3.880 1.00 0.00 C ATOM 281 CE LYS A 22 -4.525 5.718 -4.658 1.00 0.00 C ATOM 282 NZ LYS A 22 -5.013 6.743 -5.621 1.00 0.00 N ATOM 0 H LYS A 22 -5.479 8.599 -0.965 1.00 0.00 H new ATOM 0 HA LYS A 22 -3.151 7.071 0.045 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -4.613 5.442 -0.852 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.154 6.495 -2.144 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -2.254 5.717 -2.077 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -3.424 4.508 -2.570 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.345 7.290 -3.791 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.403 5.958 -4.430 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -4.270 4.806 -5.197 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -5.324 5.464 -3.962 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -5.977 7.034 -5.360 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -4.383 7.570 -5.597 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -5.021 6.342 -6.581 1.00 0.00 H new ATOM 296 N TYR A 23 -1.575 8.101 -1.593 1.00 0.00 N ATOM 297 CA TYR A 23 -0.634 8.860 -2.407 1.00 0.00 C ATOM 298 C TYR A 23 0.493 7.966 -2.915 1.00 0.00 C ATOM 299 O TYR A 23 0.739 6.889 -2.371 1.00 0.00 O ATOM 300 CB TYR A 23 -0.054 10.024 -1.601 1.00 0.00 C ATOM 301 CG TYR A 23 0.708 9.587 -0.370 1.00 0.00 C ATOM 302 CD1 TYR A 23 0.041 9.092 0.744 1.00 0.00 C ATOM 303 CD2 TYR A 23 2.094 9.670 -0.321 1.00 0.00 C ATOM 304 CE1 TYR A 23 0.733 8.692 1.871 1.00 0.00 C ATOM 305 CE2 TYR A 23 2.794 9.271 0.801 1.00 0.00 C ATOM 306 CZ TYR A 23 2.109 8.783 1.895 1.00 0.00 C ATOM 307 OH TYR A 23 2.802 8.387 3.015 1.00 0.00 O ATOM 0 H TYR A 23 -1.138 7.444 -0.947 1.00 0.00 H new ATOM 0 HA TYR A 23 -1.174 9.256 -3.267 1.00 0.00 H new ATOM 0 HB2 TYR A 23 0.610 10.604 -2.242 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.865 10.687 -1.300 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -1.036 9.019 0.729 1.00 0.00 H new ATOM 0 HD2 TYR A 23 2.633 10.053 -1.175 1.00 0.00 H new ATOM 0 HE1 TYR A 23 0.199 8.310 2.729 1.00 0.00 H new ATOM 0 HE2 TYR A 23 3.872 9.341 0.822 1.00 0.00 H new ATOM 0 HH TYR A 23 3.762 8.515 2.868 1.00 0.00 H new ATOM 317 N PHE A 24 1.175 8.421 -3.960 1.00 0.00 N ATOM 318 CA PHE A 24 2.277 7.663 -4.543 1.00 0.00 C ATOM 319 C PHE A 24 3.618 8.313 -4.213 1.00 0.00 C ATOM 320 O PHE A 24 3.835 9.491 -4.497 1.00 0.00 O ATOM 321 CB PHE A 24 2.106 7.560 -6.060 1.00 0.00 C ATOM 322 CG PHE A 24 0.879 6.800 -6.475 1.00 0.00 C ATOM 323 CD1 PHE A 24 -0.369 7.401 -6.441 1.00 0.00 C ATOM 324 CD2 PHE A 24 0.973 5.484 -6.899 1.00 0.00 C ATOM 325 CE1 PHE A 24 -1.500 6.704 -6.822 1.00 0.00 C ATOM 326 CE2 PHE A 24 -0.154 4.782 -7.282 1.00 0.00 C ATOM 327 CZ PHE A 24 -1.392 5.393 -7.244 1.00 0.00 C ATOM 0 H PHE A 24 0.985 9.311 -4.421 1.00 0.00 H new ATOM 0 HA PHE A 24 2.264 6.661 -4.114 1.00 0.00 H new ATOM 0 HB2 PHE A 24 2.061 8.564 -6.481 1.00 0.00 H new ATOM 0 HB3 PHE A 24 2.985 7.075 -6.485 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -0.459 8.426 -6.113 1.00 0.00 H new ATOM 0 HD2 PHE A 24 1.939 5.001 -6.930 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -2.467 7.184 -6.790 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -0.067 3.757 -7.611 1.00 0.00 H new ATOM 0 HZ PHE A 24 -2.274 4.847 -7.544 1.00 0.00 H new ATOM 337 N ILE A 25 4.513 7.535 -3.613 1.00 0.00 N ATOM 338 CA ILE A 25 5.832 8.034 -3.245 1.00 0.00 C ATOM 339 C ILE A 25 6.930 7.096 -3.735 1.00 0.00 C ATOM 340 O ILE A 25 6.857 5.883 -3.540 1.00 0.00 O ATOM 341 CB ILE A 25 5.964 8.208 -1.721 1.00 0.00 C ATOM 342 CG1 ILE A 25 7.119 9.155 -1.391 1.00 0.00 C ATOM 343 CG2 ILE A 25 6.169 6.859 -1.049 1.00 0.00 C ATOM 344 CD1 ILE A 25 7.146 9.595 0.055 1.00 0.00 C ATOM 0 H ILE A 25 4.349 6.558 -3.372 1.00 0.00 H new ATOM 0 HA ILE A 25 5.946 9.006 -3.724 1.00 0.00 H new ATOM 0 HB ILE A 25 5.041 8.645 -1.340 1.00 0.00 H new ATOM 0 HG12 ILE A 25 8.061 8.662 -1.630 1.00 0.00 H new ATOM 0 HG13 ILE A 25 7.049 10.036 -2.029 1.00 0.00 H new ATOM 0 HG21 ILE A 25 6.261 6.999 0.028 1.00 0.00 H new ATOM 0 HG22 ILE A 25 5.316 6.214 -1.260 1.00 0.00 H new ATOM 0 HG23 ILE A 25 7.078 6.396 -1.433 1.00 0.00 H new ATOM 0 HD11 ILE A 25 7.991 10.264 0.216 1.00 0.00 H new ATOM 0 HD12 ILE A 25 6.219 10.117 0.294 1.00 0.00 H new ATOM 0 HD13 ILE A 25 7.247 8.722 0.699 1.00 0.00 H new ATOM 356 N ASN A 26 7.949 7.666 -4.370 1.00 0.00 N ATOM 357 CA ASN A 26 9.064 6.881 -4.887 1.00 0.00 C ATOM 358 C ASN A 26 10.206 6.829 -3.877 1.00 0.00 C ATOM 359 O ASN A 26 10.380 7.744 -3.072 1.00 0.00 O ATOM 360 CB ASN A 26 9.562 7.472 -6.208 1.00 0.00 C ATOM 361 CG ASN A 26 10.358 6.472 -7.024 1.00 0.00 C ATOM 362 OD1 ASN A 26 10.938 5.532 -6.481 1.00 0.00 O ATOM 363 ND2 ASN A 26 10.389 6.672 -8.337 1.00 0.00 N ATOM 0 H ASN A 26 8.026 8.669 -4.539 1.00 0.00 H new ATOM 0 HA ASN A 26 8.711 5.865 -5.062 1.00 0.00 H new ATOM 0 HB2 ASN A 26 8.710 7.818 -6.793 1.00 0.00 H new ATOM 0 HB3 ASN A 26 10.182 8.344 -6.002 1.00 0.00 H new ATOM 0 HD21 ASN A 26 10.909 6.033 -8.938 1.00 0.00 H new ATOM 0 HD22 ASN A 26 9.893 7.465 -8.744 1.00 0.00 H new ATOM 370 N HIS A 27 10.984 5.752 -3.927 1.00 0.00 N ATOM 371 CA HIS A 27 12.111 5.581 -3.018 1.00 0.00 C ATOM 372 C HIS A 27 13.426 5.925 -3.711 1.00 0.00 C ATOM 373 O HIS A 27 14.355 6.436 -3.085 1.00 0.00 O ATOM 374 CB HIS A 27 12.158 4.145 -2.494 1.00 0.00 C ATOM 375 CG HIS A 27 11.145 3.863 -1.427 1.00 0.00 C ATOM 376 ND1 HIS A 27 10.958 4.680 -0.333 1.00 0.00 N ATOM 377 CD2 HIS A 27 10.260 2.848 -1.293 1.00 0.00 C ATOM 378 CE1 HIS A 27 10.003 4.179 0.430 1.00 0.00 C ATOM 379 NE2 HIS A 27 9.562 3.067 -0.131 1.00 0.00 N ATOM 0 H HIS A 27 10.854 4.985 -4.587 1.00 0.00 H new ATOM 0 HA HIS A 27 11.974 6.262 -2.178 1.00 0.00 H new ATOM 0 HB2 HIS A 27 11.999 3.458 -3.325 1.00 0.00 H new ATOM 0 HB3 HIS A 27 13.154 3.943 -2.100 1.00 0.00 H new ATOM 0 HD2 HIS A 27 10.127 2.020 -1.973 1.00 0.00 H new ATOM 0 HE1 HIS A 27 9.644 4.606 1.355 1.00 0.00 H new ATOM 0 HE2 HIS A 27 8.823 2.469 0.239 1.00 0.00 H new ATOM 387 N VAL A 28 13.498 5.640 -5.008 1.00 0.00 N ATOM 388 CA VAL A 28 14.698 5.920 -5.786 1.00 0.00 C ATOM 389 C VAL A 28 14.854 7.415 -6.039 1.00 0.00 C ATOM 390 O VAL A 28 15.969 7.929 -6.129 1.00 0.00 O ATOM 391 CB VAL A 28 14.675 5.181 -7.138 1.00 0.00 C ATOM 392 CG1 VAL A 28 14.702 3.676 -6.924 1.00 0.00 C ATOM 393 CG2 VAL A 28 13.455 5.592 -7.948 1.00 0.00 C ATOM 0 H VAL A 28 12.739 5.215 -5.541 1.00 0.00 H new ATOM 0 HA VAL A 28 15.545 5.564 -5.200 1.00 0.00 H new ATOM 0 HB VAL A 28 15.566 5.459 -7.700 1.00 0.00 H new ATOM 0 HG11 VAL A 28 14.685 3.171 -7.890 1.00 0.00 H new ATOM 0 HG12 VAL A 28 15.610 3.401 -6.386 1.00 0.00 H new ATOM 0 HG13 VAL A 28 13.831 3.376 -6.342 1.00 0.00 H new ATOM 0 HG21 VAL A 28 13.454 5.061 -8.900 1.00 0.00 H new ATOM 0 HG22 VAL A 28 12.550 5.344 -7.394 1.00 0.00 H new ATOM 0 HG23 VAL A 28 13.485 6.666 -8.132 1.00 0.00 H new ATOM 403 N THR A 29 13.726 8.111 -6.153 1.00 0.00 N ATOM 404 CA THR A 29 13.736 9.548 -6.396 1.00 0.00 C ATOM 405 C THR A 29 13.230 10.315 -5.180 1.00 0.00 C ATOM 406 O THR A 29 13.310 11.542 -5.132 1.00 0.00 O ATOM 407 CB THR A 29 12.874 9.917 -7.617 1.00 0.00 C ATOM 408 OG1 THR A 29 11.641 9.188 -7.585 1.00 0.00 O ATOM 409 CG2 THR A 29 13.613 9.616 -8.913 1.00 0.00 C ATOM 0 H THR A 29 12.794 7.702 -6.081 1.00 0.00 H new ATOM 0 HA THR A 29 14.771 9.828 -6.593 1.00 0.00 H new ATOM 0 HB THR A 29 12.665 10.986 -7.576 1.00 0.00 H new ATOM 0 HG1 THR A 29 11.098 9.430 -8.364 1.00 0.00 H new ATOM 0 HG21 THR A 29 12.984 9.885 -9.761 1.00 0.00 H new ATOM 0 HG22 THR A 29 14.536 10.194 -8.948 1.00 0.00 H new ATOM 0 HG23 THR A 29 13.849 8.553 -8.959 1.00 0.00 H new ATOM 417 N GLN A 30 12.709 9.583 -4.200 1.00 0.00 N ATOM 418 CA GLN A 30 12.189 10.197 -2.983 1.00 0.00 C ATOM 419 C GLN A 30 11.250 11.352 -3.314 1.00 0.00 C ATOM 420 O GLN A 30 11.380 12.448 -2.768 1.00 0.00 O ATOM 421 CB GLN A 30 13.339 10.694 -2.106 1.00 0.00 C ATOM 422 CG GLN A 30 14.366 9.621 -1.783 1.00 0.00 C ATOM 423 CD GLN A 30 15.347 10.054 -0.711 1.00 0.00 C ATOM 424 OE1 GLN A 30 16.458 10.493 -1.010 1.00 0.00 O ATOM 425 NE2 GLN A 30 14.940 9.934 0.547 1.00 0.00 N ATOM 0 H GLN A 30 12.636 8.566 -4.225 1.00 0.00 H new ATOM 0 HA GLN A 30 11.626 9.440 -2.437 1.00 0.00 H new ATOM 0 HB2 GLN A 30 13.837 11.522 -2.610 1.00 0.00 H new ATOM 0 HB3 GLN A 30 12.931 11.087 -1.175 1.00 0.00 H new ATOM 0 HG2 GLN A 30 13.851 8.718 -1.455 1.00 0.00 H new ATOM 0 HG3 GLN A 30 14.914 9.364 -2.689 1.00 0.00 H new ATOM 0 HE21 GLN A 30 14.011 9.565 0.749 1.00 0.00 H new ATOM 0 HE22 GLN A 30 15.556 10.211 1.311 1.00 0.00 H new ATOM 434 N THR A 31 10.304 11.100 -4.213 1.00 0.00 N ATOM 435 CA THR A 31 9.344 12.119 -4.619 1.00 0.00 C ATOM 436 C THR A 31 7.929 11.739 -4.200 1.00 0.00 C ATOM 437 O THR A 31 7.536 10.574 -4.283 1.00 0.00 O ATOM 438 CB THR A 31 9.373 12.344 -6.142 1.00 0.00 C ATOM 439 OG1 THR A 31 10.708 12.639 -6.568 1.00 0.00 O ATOM 440 CG2 THR A 31 8.446 13.483 -6.539 1.00 0.00 C ATOM 0 H THR A 31 10.182 10.198 -4.674 1.00 0.00 H new ATOM 0 HA THR A 31 9.633 13.043 -4.118 1.00 0.00 H new ATOM 0 HB THR A 31 9.030 11.431 -6.628 1.00 0.00 H new ATOM 0 HG1 THR A 31 10.718 12.779 -7.538 1.00 0.00 H new ATOM 0 HG21 THR A 31 8.484 13.623 -7.619 1.00 0.00 H new ATOM 0 HG22 THR A 31 7.426 13.243 -6.239 1.00 0.00 H new ATOM 0 HG23 THR A 31 8.764 14.400 -6.043 1.00 0.00 H new ATOM 448 N THR A 32 7.163 12.728 -3.749 1.00 0.00 N ATOM 449 CA THR A 32 5.791 12.497 -3.317 1.00 0.00 C ATOM 450 C THR A 32 4.796 13.133 -4.281 1.00 0.00 C ATOM 451 O THR A 32 4.747 14.355 -4.421 1.00 0.00 O ATOM 452 CB THR A 32 5.546 13.056 -1.902 1.00 0.00 C ATOM 453 OG1 THR A 32 5.740 14.474 -1.895 1.00 0.00 O ATOM 454 CG2 THR A 32 6.482 12.406 -0.894 1.00 0.00 C ATOM 0 H THR A 32 7.471 13.698 -3.674 1.00 0.00 H new ATOM 0 HA THR A 32 5.641 11.417 -3.305 1.00 0.00 H new ATOM 0 HB THR A 32 4.518 12.829 -1.619 1.00 0.00 H new ATOM 0 HG1 THR A 32 5.504 14.841 -2.773 1.00 0.00 H new ATOM 0 HG21 THR A 32 6.291 12.816 0.098 1.00 0.00 H new ATOM 0 HG22 THR A 32 6.311 11.330 -0.880 1.00 0.00 H new ATOM 0 HG23 THR A 32 7.516 12.606 -1.176 1.00 0.00 H new ATOM 462 N SER A 33 4.004 12.296 -4.944 1.00 0.00 N ATOM 463 CA SER A 33 3.012 12.776 -5.898 1.00 0.00 C ATOM 464 C SER A 33 1.772 11.887 -5.887 1.00 0.00 C ATOM 465 O SER A 33 1.803 10.767 -5.376 1.00 0.00 O ATOM 466 CB SER A 33 3.608 12.823 -7.306 1.00 0.00 C ATOM 467 OG SER A 33 4.857 13.492 -7.309 1.00 0.00 O ATOM 0 H SER A 33 4.030 11.282 -4.838 1.00 0.00 H new ATOM 0 HA SER A 33 2.718 13.783 -5.602 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.734 11.809 -7.685 1.00 0.00 H new ATOM 0 HB3 SER A 33 2.918 13.331 -7.980 1.00 0.00 H new ATOM 0 HG SER A 33 5.218 13.507 -8.220 1.00 0.00 H new ATOM 473 N TRP A 34 0.684 12.394 -6.454 1.00 0.00 N ATOM 474 CA TRP A 34 -0.567 11.646 -6.510 1.00 0.00 C ATOM 475 C TRP A 34 -0.973 11.371 -7.954 1.00 0.00 C ATOM 476 O TRP A 34 -1.605 12.207 -8.600 1.00 0.00 O ATOM 477 CB TRP A 34 -1.678 12.415 -5.793 1.00 0.00 C ATOM 478 CG TRP A 34 -1.177 13.272 -4.670 1.00 0.00 C ATOM 479 CD1 TRP A 34 -0.318 14.329 -4.767 1.00 0.00 C ATOM 480 CD2 TRP A 34 -1.504 13.143 -3.282 1.00 0.00 C ATOM 481 NE1 TRP A 34 -0.091 14.865 -3.522 1.00 0.00 N ATOM 482 CE2 TRP A 34 -0.808 14.156 -2.595 1.00 0.00 C ATOM 483 CE3 TRP A 34 -2.318 12.272 -2.554 1.00 0.00 C ATOM 484 CZ2 TRP A 34 -0.901 14.319 -1.215 1.00 0.00 C ATOM 485 CZ3 TRP A 34 -2.410 12.435 -1.185 1.00 0.00 C ATOM 486 CH2 TRP A 34 -1.706 13.452 -0.527 1.00 0.00 C ATOM 0 H TRP A 34 0.642 13.319 -6.881 1.00 0.00 H new ATOM 0 HA TRP A 34 -0.413 10.691 -6.007 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -2.200 13.043 -6.515 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -2.407 11.706 -5.402 1.00 0.00 H new ATOM 0 HD1 TRP A 34 0.119 14.690 -5.686 1.00 0.00 H new ATOM 0 HE1 TRP A 34 0.513 15.662 -3.321 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -2.865 11.486 -3.052 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -0.357 15.101 -0.706 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -3.036 11.767 -0.612 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -1.800 13.554 0.544 1.00 0.00 H new ATOM 497 N ILE A 35 -0.606 10.196 -8.454 1.00 0.00 N ATOM 498 CA ILE A 35 -0.933 9.812 -9.821 1.00 0.00 C ATOM 499 C ILE A 35 -0.897 8.297 -9.990 1.00 0.00 C ATOM 500 O ILE A 35 -0.600 7.563 -9.047 1.00 0.00 O ATOM 501 CB ILE A 35 0.035 10.453 -10.833 1.00 0.00 C ATOM 502 CG1 ILE A 35 1.410 10.659 -10.196 1.00 0.00 C ATOM 503 CG2 ILE A 35 -0.525 11.775 -11.337 1.00 0.00 C ATOM 504 CD1 ILE A 35 2.511 10.908 -11.203 1.00 0.00 C ATOM 0 H ILE A 35 -0.082 9.493 -7.932 1.00 0.00 H new ATOM 0 HA ILE A 35 -1.942 10.173 -10.017 1.00 0.00 H new ATOM 0 HB ILE A 35 0.147 9.780 -11.683 1.00 0.00 H new ATOM 0 HG12 ILE A 35 1.360 11.503 -9.508 1.00 0.00 H new ATOM 0 HG13 ILE A 35 1.663 9.780 -9.604 1.00 0.00 H new ATOM 0 HG21 ILE A 35 0.170 12.216 -12.051 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -1.485 11.602 -11.824 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -0.662 12.456 -10.497 1.00 0.00 H new ATOM 0 HD11 ILE A 35 3.458 11.045 -10.681 1.00 0.00 H new ATOM 0 HD12 ILE A 35 2.588 10.054 -11.876 1.00 0.00 H new ATOM 0 HD13 ILE A 35 2.281 11.804 -11.779 1.00 0.00 H new ATOM 516 N HIS A 36 -1.201 7.834 -11.199 1.00 0.00 N ATOM 517 CA HIS A 36 -1.202 6.406 -11.493 1.00 0.00 C ATOM 518 C HIS A 36 -0.187 6.075 -12.583 1.00 0.00 C ATOM 519 O HIS A 36 -0.500 6.063 -13.774 1.00 0.00 O ATOM 520 CB HIS A 36 -2.597 5.952 -11.924 1.00 0.00 C ATOM 521 CG HIS A 36 -2.901 4.529 -11.569 1.00 0.00 C ATOM 522 ND1 HIS A 36 -2.183 3.461 -12.063 1.00 0.00 N ATOM 523 CD2 HIS A 36 -3.851 4.002 -10.763 1.00 0.00 C ATOM 524 CE1 HIS A 36 -2.679 2.337 -11.576 1.00 0.00 C ATOM 525 NE2 HIS A 36 -3.693 2.638 -10.785 1.00 0.00 N ATOM 0 H HIS A 36 -1.450 8.428 -11.990 1.00 0.00 H new ATOM 0 HA HIS A 36 -0.920 5.874 -10.584 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -3.340 6.600 -11.460 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -2.694 6.077 -13.002 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -4.595 4.552 -10.206 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -2.317 1.342 -11.789 1.00 0.00 H new ATOM 0 HE2 HIS A 36 -4.266 1.966 -10.274 1.00 0.00 H new ATOM 533 N PRO A 37 1.059 5.801 -12.170 1.00 0.00 N ATOM 534 CA PRO A 37 2.145 5.466 -13.095 1.00 0.00 C ATOM 535 C PRO A 37 1.954 4.098 -13.742 1.00 0.00 C ATOM 536 O PRO A 37 2.804 3.636 -14.504 1.00 0.00 O ATOM 537 CB PRO A 37 3.387 5.465 -12.200 1.00 0.00 C ATOM 538 CG PRO A 37 2.869 5.171 -10.835 1.00 0.00 C ATOM 539 CD PRO A 37 1.504 5.796 -10.766 1.00 0.00 C ATOM 0 HA PRO A 37 2.203 6.168 -13.926 1.00 0.00 H new ATOM 0 HB2 PRO A 37 4.106 4.712 -12.521 1.00 0.00 H new ATOM 0 HB3 PRO A 37 3.898 6.427 -12.231 1.00 0.00 H new ATOM 0 HG2 PRO A 37 2.815 4.096 -10.661 1.00 0.00 H new ATOM 0 HG3 PRO A 37 3.527 5.585 -10.071 1.00 0.00 H new ATOM 0 HD2 PRO A 37 0.830 5.219 -10.133 1.00 0.00 H new ATOM 0 HD3 PRO A 37 1.544 6.804 -10.354 1.00 0.00 H new