USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 361 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 Single : A 1 PHE N :NH3+ -120:sc= -0.906 (180deg=-3.99!) USER MOD Single : A 4 LYS NZ :NH3+ 143:sc= -0.55 (180deg=-2.54!) USER MOD Single : A 19 SER OG : rot 93:sc= 1.12 USER MOD Single : A 20 THR OG1 : rot 93:sc= 1.24 USER MOD Single : A 30 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 GLN : amide:sc= -0.662 K(o=-0.66,f=-2.8) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 21.999 12.223 2.197 1.00 0.00 N ATOM 2 CA PHE A 1 22.777 11.369 3.134 1.00 0.00 C ATOM 3 C PHE A 1 23.561 10.345 2.327 1.00 0.00 C ATOM 4 O PHE A 1 23.702 10.475 1.133 1.00 0.00 O ATOM 5 CB PHE A 1 21.751 10.657 4.025 1.00 0.00 C ATOM 6 CG PHE A 1 22.046 10.943 5.477 1.00 0.00 C ATOM 7 CD1 PHE A 1 23.370 10.976 5.937 1.00 0.00 C ATOM 8 CD2 PHE A 1 20.993 11.180 6.369 1.00 0.00 C ATOM 9 CE1 PHE A 1 23.636 11.247 7.284 1.00 0.00 C ATOM 10 CE2 PHE A 1 21.261 11.451 7.715 1.00 0.00 C ATOM 11 CZ PHE A 1 22.582 11.484 8.172 1.00 0.00 C ATOM 0 H1 PHE A 1 22.291 13.215 2.307 1.00 0.00 H new ATOM 0 H2 PHE A 1 22.177 11.917 1.219 1.00 0.00 H new ATOM 0 H3 PHE A 1 20.984 12.135 2.408 1.00 0.00 H new ATOM 0 HA PHE A 1 23.477 11.951 3.733 1.00 0.00 H new ATOM 0 HB2 PHE A 1 20.745 10.994 3.776 1.00 0.00 H new ATOM 0 HB3 PHE A 1 21.782 9.583 3.843 1.00 0.00 H new ATOM 0 HD1 PHE A 1 24.184 10.792 5.252 1.00 0.00 H new ATOM 0 HD2 PHE A 1 19.972 11.154 6.017 1.00 0.00 H new ATOM 0 HE1 PHE A 1 24.656 11.273 7.638 1.00 0.00 H new ATOM 0 HE2 PHE A 1 20.447 11.635 8.401 1.00 0.00 H new ATOM 0 HZ PHE A 1 22.788 11.693 9.211 1.00 0.00 H new ATOM 23 N GLY A 2 24.061 9.324 2.964 1.00 0.00 N ATOM 24 CA GLY A 2 24.821 8.292 2.219 1.00 0.00 C ATOM 25 C GLY A 2 23.929 7.068 2.044 1.00 0.00 C ATOM 26 O GLY A 2 22.937 7.114 1.350 1.00 0.00 O ATOM 0 H GLY A 2 23.975 9.162 3.967 1.00 0.00 H new ATOM 0 HA2 GLY A 2 25.131 8.677 1.248 1.00 0.00 H new ATOM 0 HA3 GLY A 2 25.729 8.025 2.760 1.00 0.00 H new ATOM 30 N PHE A 3 24.264 5.977 2.677 1.00 0.00 N ATOM 31 CA PHE A 3 23.424 4.751 2.543 1.00 0.00 C ATOM 32 C PHE A 3 21.962 5.075 2.828 1.00 0.00 C ATOM 33 O PHE A 3 21.077 4.597 2.156 1.00 0.00 O ATOM 34 CB PHE A 3 23.947 3.764 3.589 1.00 0.00 C ATOM 35 CG PHE A 3 25.063 2.938 2.994 1.00 0.00 C ATOM 36 CD1 PHE A 3 24.762 1.855 2.159 1.00 0.00 C ATOM 37 CD2 PHE A 3 26.398 3.253 3.279 1.00 0.00 C ATOM 38 CE1 PHE A 3 25.794 1.086 1.610 1.00 0.00 C ATOM 39 CE2 PHE A 3 27.429 2.483 2.730 1.00 0.00 C ATOM 40 CZ PHE A 3 27.128 1.400 1.895 1.00 0.00 C ATOM 0 H PHE A 3 25.081 5.881 3.280 1.00 0.00 H new ATOM 0 HA PHE A 3 23.481 4.342 1.534 1.00 0.00 H new ATOM 0 HB2 PHE A 3 24.308 4.304 4.465 1.00 0.00 H new ATOM 0 HB3 PHE A 3 23.140 3.114 3.926 1.00 0.00 H new ATOM 0 HD1 PHE A 3 23.733 1.613 1.939 1.00 0.00 H new ATOM 0 HD2 PHE A 3 26.631 4.089 3.922 1.00 0.00 H new ATOM 0 HE1 PHE A 3 25.561 0.250 0.967 1.00 0.00 H new ATOM 0 HE2 PHE A 3 28.458 2.724 2.950 1.00 0.00 H new ATOM 0 HZ PHE A 3 27.925 0.807 1.471 1.00 0.00 H new ATOM 50 N LYS A 4 21.700 5.876 3.826 1.00 0.00 N ATOM 51 CA LYS A 4 20.286 6.217 4.150 1.00 0.00 C ATOM 52 C LYS A 4 19.570 6.731 2.903 1.00 0.00 C ATOM 53 O LYS A 4 18.403 6.459 2.693 1.00 0.00 O ATOM 54 CB LYS A 4 20.359 7.314 5.214 1.00 0.00 C ATOM 55 CG LYS A 4 20.936 6.740 6.514 1.00 0.00 C ATOM 56 CD LYS A 4 22.036 7.667 7.046 1.00 0.00 C ATOM 57 CE LYS A 4 21.774 7.997 8.524 1.00 0.00 C ATOM 58 NZ LYS A 4 21.435 6.695 9.176 1.00 0.00 N ATOM 0 H LYS A 4 22.401 6.307 4.428 1.00 0.00 H new ATOM 0 HA LYS A 4 19.731 5.349 4.506 1.00 0.00 H new ATOM 0 HB2 LYS A 4 20.982 8.135 4.860 1.00 0.00 H new ATOM 0 HB3 LYS A 4 19.365 7.723 5.396 1.00 0.00 H new ATOM 0 HG2 LYS A 4 20.146 6.633 7.258 1.00 0.00 H new ATOM 0 HG3 LYS A 4 21.342 5.744 6.335 1.00 0.00 H new ATOM 0 HD2 LYS A 4 23.010 7.189 6.938 1.00 0.00 H new ATOM 0 HD3 LYS A 4 22.065 8.585 6.459 1.00 0.00 H new ATOM 0 HE2 LYS A 4 22.652 8.449 8.986 1.00 0.00 H new ATOM 0 HE3 LYS A 4 20.957 8.711 8.627 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 21.838 6.671 10.134 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 20.401 6.594 9.233 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 21.829 5.913 8.615 1.00 0.00 H new ATOM 72 N ASP A 5 20.257 7.466 2.077 1.00 0.00 N ATOM 73 CA ASP A 5 19.611 7.983 0.841 1.00 0.00 C ATOM 74 C ASP A 5 19.374 6.818 -0.100 1.00 0.00 C ATOM 75 O ASP A 5 18.327 6.693 -0.705 1.00 0.00 O ATOM 76 CB ASP A 5 20.611 8.953 0.216 1.00 0.00 C ATOM 77 CG ASP A 5 20.331 10.372 0.704 1.00 0.00 C ATOM 78 OD1 ASP A 5 19.802 10.515 1.796 1.00 0.00 O ATOM 79 OD2 ASP A 5 20.683 11.303 0.000 1.00 0.00 O ATOM 0 H ASP A 5 21.234 7.730 2.203 1.00 0.00 H new ATOM 0 HA ASP A 5 18.659 8.474 1.044 1.00 0.00 H new ATOM 0 HB2 ASP A 5 21.628 8.662 0.480 1.00 0.00 H new ATOM 0 HB3 ASP A 5 20.540 8.912 -0.871 1.00 0.00 H new ATOM 85 N ILE A 6 20.337 5.950 -0.215 1.00 0.00 N ATOM 86 CA ILE A 6 20.164 4.775 -1.100 1.00 0.00 C ATOM 87 C ILE A 6 18.978 3.968 -0.583 1.00 0.00 C ATOM 88 O ILE A 6 18.099 3.591 -1.329 1.00 0.00 O ATOM 89 CB ILE A 6 21.470 3.981 -0.992 1.00 0.00 C ATOM 90 CG1 ILE A 6 22.659 4.918 -1.229 1.00 0.00 C ATOM 91 CG2 ILE A 6 21.494 2.874 -2.047 1.00 0.00 C ATOM 92 CD1 ILE A 6 23.677 4.224 -2.136 1.00 0.00 C ATOM 0 H ILE A 6 21.235 6.006 0.266 1.00 0.00 H new ATOM 0 HA ILE A 6 19.966 5.037 -2.139 1.00 0.00 H new ATOM 0 HB ILE A 6 21.536 3.540 0.003 1.00 0.00 H new ATOM 0 HG12 ILE A 6 22.319 5.846 -1.688 1.00 0.00 H new ATOM 0 HG13 ILE A 6 23.123 5.183 -0.279 1.00 0.00 H new ATOM 0 HG21 ILE A 6 22.425 2.313 -1.965 1.00 0.00 H new ATOM 0 HG22 ILE A 6 20.651 2.202 -1.889 1.00 0.00 H new ATOM 0 HG23 ILE A 6 21.424 3.317 -3.041 1.00 0.00 H new ATOM 0 HD11 ILE A 6 24.524 4.888 -2.307 1.00 0.00 H new ATOM 0 HD12 ILE A 6 24.024 3.308 -1.659 1.00 0.00 H new ATOM 0 HD13 ILE A 6 23.208 3.981 -3.090 1.00 0.00 H new ATOM 104 N ILE A 7 18.932 3.730 0.697 1.00 0.00 N ATOM 105 CA ILE A 7 17.785 2.977 1.262 1.00 0.00 C ATOM 106 C ILE A 7 16.511 3.744 0.941 1.00 0.00 C ATOM 107 O ILE A 7 15.500 3.172 0.592 1.00 0.00 O ATOM 108 CB ILE A 7 18.030 2.931 2.772 1.00 0.00 C ATOM 109 CG1 ILE A 7 19.358 2.228 3.053 1.00 0.00 C ATOM 110 CG2 ILE A 7 16.905 2.156 3.460 1.00 0.00 C ATOM 111 CD1 ILE A 7 19.399 1.800 4.519 1.00 0.00 C ATOM 0 H ILE A 7 19.637 4.024 1.373 1.00 0.00 H new ATOM 0 HA ILE A 7 17.687 1.970 0.857 1.00 0.00 H new ATOM 0 HB ILE A 7 18.059 3.951 3.156 1.00 0.00 H new ATOM 0 HG12 ILE A 7 19.467 1.359 2.405 1.00 0.00 H new ATOM 0 HG13 ILE A 7 20.191 2.896 2.833 1.00 0.00 H new ATOM 0 HG21 ILE A 7 17.087 2.128 4.534 1.00 0.00 H new ATOM 0 HG22 ILE A 7 15.952 2.649 3.266 1.00 0.00 H new ATOM 0 HG23 ILE A 7 16.873 1.138 3.071 1.00 0.00 H new ATOM 0 HD11 ILE A 7 20.344 1.298 4.725 1.00 0.00 H new ATOM 0 HD12 ILE A 7 19.308 2.679 5.157 1.00 0.00 H new ATOM 0 HD13 ILE A 7 18.574 1.117 4.722 1.00 0.00 H new ATOM 123 N ARG A 8 16.561 5.039 1.043 1.00 0.00 N ATOM 124 CA ARG A 8 15.360 5.841 0.723 1.00 0.00 C ATOM 125 C ARG A 8 14.988 5.595 -0.734 1.00 0.00 C ATOM 126 O ARG A 8 13.849 5.332 -1.062 1.00 0.00 O ATOM 127 CB ARG A 8 15.774 7.300 0.932 1.00 0.00 C ATOM 128 CG ARG A 8 14.718 8.021 1.772 1.00 0.00 C ATOM 129 CD ARG A 8 15.401 9.009 2.726 1.00 0.00 C ATOM 130 NE ARG A 8 15.903 8.178 3.857 1.00 0.00 N ATOM 131 CZ ARG A 8 15.367 8.316 5.051 1.00 0.00 C ATOM 132 NH1 ARG A 8 15.808 9.265 5.856 1.00 0.00 N ATOM 133 NH2 ARG A 8 14.381 7.518 5.427 1.00 0.00 N ATOM 0 H ARG A 8 17.380 5.573 1.333 1.00 0.00 H new ATOM 0 HA ARG A 8 14.500 5.585 1.342 1.00 0.00 H new ATOM 0 HB2 ARG A 8 16.742 7.345 1.431 1.00 0.00 H new ATOM 0 HB3 ARG A 8 15.888 7.797 -0.031 1.00 0.00 H new ATOM 0 HG2 ARG A 8 14.022 8.551 1.122 1.00 0.00 H new ATOM 0 HG3 ARG A 8 14.135 7.296 2.340 1.00 0.00 H new ATOM 0 HD2 ARG A 8 16.218 9.534 2.230 1.00 0.00 H new ATOM 0 HD3 ARG A 8 14.700 9.767 3.075 1.00 0.00 H new ATOM 0 HE ARG A 8 16.657 7.507 3.707 1.00 0.00 H new ATOM 0 HH11 ARG A 8 16.559 9.884 5.551 1.00 0.00 H new ATOM 0 HH12 ARG A 8 15.398 9.379 6.783 1.00 0.00 H new ATOM 0 HH21 ARG A 8 14.038 6.797 4.792 1.00 0.00 H new ATOM 0 HH22 ARG A 8 13.964 7.623 6.352 1.00 0.00 H new ATOM 147 N ALA A 9 15.948 5.670 -1.611 1.00 0.00 N ATOM 148 CA ALA A 9 15.657 5.431 -3.050 1.00 0.00 C ATOM 149 C ALA A 9 15.113 4.024 -3.224 1.00 0.00 C ATOM 150 O ALA A 9 14.156 3.803 -3.934 1.00 0.00 O ATOM 151 CB ALA A 9 16.997 5.567 -3.774 1.00 0.00 C ATOM 0 H ALA A 9 16.921 5.886 -1.394 1.00 0.00 H new ATOM 0 HA ALA A 9 14.919 6.131 -3.442 1.00 0.00 H new ATOM 0 HB1 ALA A 9 16.852 5.402 -4.842 1.00 0.00 H new ATOM 0 HB2 ALA A 9 17.398 6.568 -3.613 1.00 0.00 H new ATOM 0 HB3 ALA A 9 17.698 4.828 -3.384 1.00 0.00 H new ATOM 157 N ILE A 10 15.719 3.074 -2.579 1.00 0.00 N ATOM 158 CA ILE A 10 15.239 1.676 -2.705 1.00 0.00 C ATOM 159 C ILE A 10 13.827 1.573 -2.135 1.00 0.00 C ATOM 160 O ILE A 10 12.970 0.920 -2.690 1.00 0.00 O ATOM 161 CB ILE A 10 16.222 0.834 -1.886 1.00 0.00 C ATOM 162 CG1 ILE A 10 17.635 1.005 -2.448 1.00 0.00 C ATOM 163 CG2 ILE A 10 15.833 -0.645 -1.964 1.00 0.00 C ATOM 164 CD1 ILE A 10 18.088 -0.307 -3.096 1.00 0.00 C ATOM 0 H ILE A 10 16.526 3.205 -1.970 1.00 0.00 H new ATOM 0 HA ILE A 10 15.197 1.337 -3.740 1.00 0.00 H new ATOM 0 HB ILE A 10 16.192 1.166 -0.848 1.00 0.00 H new ATOM 0 HG12 ILE A 10 17.651 1.810 -3.182 1.00 0.00 H new ATOM 0 HG13 ILE A 10 18.323 1.286 -1.651 1.00 0.00 H new ATOM 0 HG21 ILE A 10 16.537 -1.238 -1.379 1.00 0.00 H new ATOM 0 HG22 ILE A 10 14.827 -0.778 -1.565 1.00 0.00 H new ATOM 0 HG23 ILE A 10 15.858 -0.973 -3.003 1.00 0.00 H new ATOM 0 HD11 ILE A 10 19.094 -0.186 -3.497 1.00 0.00 H new ATOM 0 HD12 ILE A 10 18.088 -1.101 -2.349 1.00 0.00 H new ATOM 0 HD13 ILE A 10 17.405 -0.569 -3.904 1.00 0.00 H new ATOM 176 N ARG A 11 13.574 2.209 -1.037 1.00 0.00 N ATOM 177 CA ARG A 11 12.211 2.134 -0.457 1.00 0.00 C ATOM 178 C ARG A 11 11.219 2.742 -1.435 1.00 0.00 C ATOM 179 O ARG A 11 10.140 2.229 -1.637 1.00 0.00 O ATOM 180 CB ARG A 11 12.257 2.947 0.838 1.00 0.00 C ATOM 181 CG ARG A 11 11.706 2.100 1.986 1.00 0.00 C ATOM 182 CD ARG A 11 10.247 1.723 1.693 1.00 0.00 C ATOM 183 NE ARG A 11 9.437 2.496 2.673 1.00 0.00 N ATOM 184 CZ ARG A 11 8.701 1.855 3.553 1.00 0.00 C ATOM 185 NH1 ARG A 11 9.286 1.250 4.574 1.00 0.00 N ATOM 186 NH2 ARG A 11 7.391 1.800 3.397 1.00 0.00 N ATOM 0 H ARG A 11 14.244 2.775 -0.516 1.00 0.00 H new ATOM 0 HA ARG A 11 11.901 1.108 -0.261 1.00 0.00 H new ATOM 0 HB2 ARG A 11 13.281 3.251 1.054 1.00 0.00 H new ATOM 0 HB3 ARG A 11 11.670 3.859 0.729 1.00 0.00 H new ATOM 0 HG2 ARG A 11 12.308 1.199 2.108 1.00 0.00 H new ATOM 0 HG3 ARG A 11 11.768 2.654 2.923 1.00 0.00 H new ATOM 0 HD2 ARG A 11 9.973 1.977 0.669 1.00 0.00 H new ATOM 0 HD3 ARG A 11 10.087 0.651 1.809 1.00 0.00 H new ATOM 0 HE ARG A 11 9.453 3.516 2.662 1.00 0.00 H new ATOM 0 HH11 ARG A 11 10.301 1.283 4.673 1.00 0.00 H new ATOM 0 HH12 ARG A 11 8.722 0.750 5.262 1.00 0.00 H new ATOM 0 HH21 ARG A 11 6.953 2.254 2.595 1.00 0.00 H new ATOM 0 HH22 ARG A 11 6.817 1.303 4.078 1.00 0.00 H new ATOM 200 N ARG A 12 11.576 3.833 -2.039 1.00 0.00 N ATOM 201 CA ARG A 12 10.648 4.476 -3.002 1.00 0.00 C ATOM 202 C ARG A 12 10.545 3.631 -4.271 1.00 0.00 C ATOM 203 O ARG A 12 9.475 3.435 -4.808 1.00 0.00 O ATOM 204 CB ARG A 12 11.270 5.836 -3.315 1.00 0.00 C ATOM 205 CG ARG A 12 11.366 6.667 -2.031 1.00 0.00 C ATOM 206 CD ARG A 12 12.344 7.826 -2.247 1.00 0.00 C ATOM 207 NE ARG A 12 12.244 8.155 -3.697 1.00 0.00 N ATOM 208 CZ ARG A 12 11.504 9.171 -4.083 1.00 0.00 C ATOM 209 NH1 ARG A 12 10.203 9.009 -4.248 1.00 0.00 N ATOM 210 NH2 ARG A 12 12.067 10.347 -4.287 1.00 0.00 N ATOM 0 H ARG A 12 12.469 4.308 -1.909 1.00 0.00 H new ATOM 0 HA ARG A 12 9.640 4.576 -2.599 1.00 0.00 H new ATOM 0 HB2 ARG A 12 12.261 5.702 -3.748 1.00 0.00 H new ATOM 0 HB3 ARG A 12 10.667 6.361 -4.055 1.00 0.00 H new ATOM 0 HG2 ARG A 12 10.383 7.052 -1.760 1.00 0.00 H new ATOM 0 HG3 ARG A 12 11.703 6.042 -1.204 1.00 0.00 H new ATOM 0 HD2 ARG A 12 12.080 8.684 -1.629 1.00 0.00 H new ATOM 0 HD3 ARG A 12 13.360 7.539 -1.977 1.00 0.00 H new ATOM 0 HE ARG A 12 12.747 7.595 -4.386 1.00 0.00 H new ATOM 0 HH11 ARG A 12 9.777 8.099 -4.076 1.00 0.00 H new ATOM 0 HH12 ARG A 12 9.625 9.794 -4.547 1.00 0.00 H new ATOM 0 HH21 ARG A 12 13.070 10.464 -4.145 1.00 0.00 H new ATOM 0 HH22 ARG A 12 11.499 11.139 -4.587 1.00 0.00 H new ATOM 224 N ILE A 13 11.643 3.138 -4.760 1.00 0.00 N ATOM 225 CA ILE A 13 11.581 2.318 -5.995 1.00 0.00 C ATOM 226 C ILE A 13 10.943 0.964 -5.685 1.00 0.00 C ATOM 227 O ILE A 13 10.396 0.313 -6.553 1.00 0.00 O ATOM 228 CB ILE A 13 13.034 2.159 -6.451 1.00 0.00 C ATOM 229 CG1 ILE A 13 13.069 1.736 -7.919 1.00 0.00 C ATOM 230 CG2 ILE A 13 13.736 1.097 -5.607 1.00 0.00 C ATOM 231 CD1 ILE A 13 13.442 0.256 -8.012 1.00 0.00 C ATOM 0 H ILE A 13 12.574 3.266 -4.362 1.00 0.00 H new ATOM 0 HA ILE A 13 10.975 2.780 -6.774 1.00 0.00 H new ATOM 0 HB ILE A 13 13.547 3.113 -6.330 1.00 0.00 H new ATOM 0 HG12 ILE A 13 12.097 1.907 -8.382 1.00 0.00 H new ATOM 0 HG13 ILE A 13 13.793 2.340 -8.466 1.00 0.00 H new ATOM 0 HG21 ILE A 13 14.769 0.992 -5.940 1.00 0.00 H new ATOM 0 HG22 ILE A 13 13.721 1.397 -4.559 1.00 0.00 H new ATOM 0 HG23 ILE A 13 13.220 0.143 -5.719 1.00 0.00 H new ATOM 0 HD11 ILE A 13 13.467 -0.048 -9.059 1.00 0.00 H new ATOM 0 HD12 ILE A 13 14.424 0.099 -7.565 1.00 0.00 H new ATOM 0 HD13 ILE A 13 12.701 -0.340 -7.479 1.00 0.00 H new ATOM 243 N ALA A 14 11.010 0.524 -4.459 1.00 0.00 N ATOM 244 CA ALA A 14 10.408 -0.791 -4.122 1.00 0.00 C ATOM 245 C ALA A 14 8.905 -0.658 -3.934 1.00 0.00 C ATOM 246 O ALA A 14 8.197 -1.626 -4.019 1.00 0.00 O ATOM 247 CB ALA A 14 11.048 -1.231 -2.806 1.00 0.00 C ATOM 0 H ALA A 14 11.453 1.016 -3.683 1.00 0.00 H new ATOM 0 HA ALA A 14 10.581 -1.513 -4.920 1.00 0.00 H new ATOM 0 HB1 ALA A 14 10.641 -2.197 -2.508 1.00 0.00 H new ATOM 0 HB2 ALA A 14 12.127 -1.317 -2.937 1.00 0.00 H new ATOM 0 HB3 ALA A 14 10.834 -0.493 -2.033 1.00 0.00 H new ATOM 253 N VAL A 15 8.409 0.517 -3.660 1.00 0.00 N ATOM 254 CA VAL A 15 6.941 0.665 -3.451 1.00 0.00 C ATOM 255 C VAL A 15 6.148 -0.128 -4.510 1.00 0.00 C ATOM 256 O VAL A 15 5.293 -0.920 -4.164 1.00 0.00 O ATOM 257 CB VAL A 15 6.670 2.168 -3.550 1.00 0.00 C ATOM 258 CG1 VAL A 15 5.176 2.437 -3.367 1.00 0.00 C ATOM 259 CG2 VAL A 15 7.446 2.899 -2.451 1.00 0.00 C ATOM 0 H VAL A 15 8.952 1.376 -3.572 1.00 0.00 H new ATOM 0 HA VAL A 15 6.623 0.267 -2.487 1.00 0.00 H new ATOM 0 HB VAL A 15 6.988 2.525 -4.529 1.00 0.00 H new ATOM 0 HG11 VAL A 15 4.988 3.508 -3.438 1.00 0.00 H new ATOM 0 HG12 VAL A 15 4.615 1.918 -4.144 1.00 0.00 H new ATOM 0 HG13 VAL A 15 4.859 2.077 -2.388 1.00 0.00 H new ATOM 0 HG21 VAL A 15 7.254 3.970 -2.521 1.00 0.00 H new ATOM 0 HG22 VAL A 15 7.124 2.535 -1.475 1.00 0.00 H new ATOM 0 HG23 VAL A 15 8.513 2.713 -2.574 1.00 0.00 H new ATOM 269 N PRO A 16 6.445 0.090 -5.765 1.00 0.00 N ATOM 270 CA PRO A 16 5.721 -0.644 -6.829 1.00 0.00 C ATOM 271 C PRO A 16 6.100 -2.125 -6.805 1.00 0.00 C ATOM 272 O PRO A 16 5.269 -2.994 -6.982 1.00 0.00 O ATOM 273 CB PRO A 16 6.189 0.028 -8.119 1.00 0.00 C ATOM 274 CG PRO A 16 7.512 0.639 -7.778 1.00 0.00 C ATOM 275 CD PRO A 16 7.453 1.009 -6.318 1.00 0.00 C ATOM 0 HA PRO A 16 4.638 -0.609 -6.714 1.00 0.00 H new ATOM 0 HB2 PRO A 16 6.285 -0.695 -8.929 1.00 0.00 H new ATOM 0 HB3 PRO A 16 5.478 0.785 -8.450 1.00 0.00 H new ATOM 0 HG2 PRO A 16 8.323 -0.064 -7.967 1.00 0.00 H new ATOM 0 HG3 PRO A 16 7.702 1.519 -8.393 1.00 0.00 H new ATOM 0 HD2 PRO A 16 8.421 0.881 -5.833 1.00 0.00 H new ATOM 0 HD3 PRO A 16 7.163 2.051 -6.180 1.00 0.00 H new ATOM 283 N VAL A 17 7.344 -2.423 -6.581 1.00 0.00 N ATOM 284 CA VAL A 17 7.762 -3.847 -6.540 1.00 0.00 C ATOM 285 C VAL A 17 7.040 -4.549 -5.394 1.00 0.00 C ATOM 286 O VAL A 17 6.553 -5.653 -5.530 1.00 0.00 O ATOM 287 CB VAL A 17 9.275 -3.811 -6.290 1.00 0.00 C ATOM 288 CG1 VAL A 17 9.867 -5.207 -6.489 1.00 0.00 C ATOM 289 CG2 VAL A 17 9.934 -2.837 -7.273 1.00 0.00 C ATOM 0 H VAL A 17 8.089 -1.744 -6.425 1.00 0.00 H new ATOM 0 HA VAL A 17 7.523 -4.387 -7.456 1.00 0.00 H new ATOM 0 HB VAL A 17 9.460 -3.482 -5.268 1.00 0.00 H new ATOM 0 HG11 VAL A 17 10.942 -5.175 -6.310 1.00 0.00 H new ATOM 0 HG12 VAL A 17 9.403 -5.902 -5.789 1.00 0.00 H new ATOM 0 HG13 VAL A 17 9.679 -5.540 -7.510 1.00 0.00 H new ATOM 0 HG21 VAL A 17 11.009 -2.812 -7.095 1.00 0.00 H new ATOM 0 HG22 VAL A 17 9.743 -3.166 -8.294 1.00 0.00 H new ATOM 0 HG23 VAL A 17 9.519 -1.839 -7.130 1.00 0.00 H new ATOM 299 N VAL A 18 6.964 -3.912 -4.269 1.00 0.00 N ATOM 300 CA VAL A 18 6.280 -4.521 -3.110 1.00 0.00 C ATOM 301 C VAL A 18 4.817 -4.785 -3.466 1.00 0.00 C ATOM 302 O VAL A 18 4.310 -5.867 -3.275 1.00 0.00 O ATOM 303 CB VAL A 18 6.401 -3.472 -1.997 1.00 0.00 C ATOM 304 CG1 VAL A 18 5.750 -3.987 -0.716 1.00 0.00 C ATOM 305 CG2 VAL A 18 7.880 -3.187 -1.722 1.00 0.00 C ATOM 0 H VAL A 18 7.352 -2.984 -4.102 1.00 0.00 H new ATOM 0 HA VAL A 18 6.709 -5.476 -2.808 1.00 0.00 H new ATOM 0 HB VAL A 18 5.898 -2.560 -2.318 1.00 0.00 H new ATOM 0 HG11 VAL A 18 5.842 -3.234 0.067 1.00 0.00 H new ATOM 0 HG12 VAL A 18 4.695 -4.192 -0.901 1.00 0.00 H new ATOM 0 HG13 VAL A 18 6.247 -4.904 -0.398 1.00 0.00 H new ATOM 0 HG21 VAL A 18 7.966 -2.442 -0.931 1.00 0.00 H new ATOM 0 HG22 VAL A 18 8.376 -4.106 -1.410 1.00 0.00 H new ATOM 0 HG23 VAL A 18 8.353 -2.810 -2.629 1.00 0.00 H new ATOM 315 N SER A 19 4.135 -3.809 -3.978 1.00 0.00 N ATOM 316 CA SER A 19 2.708 -4.019 -4.329 1.00 0.00 C ATOM 317 C SER A 19 2.544 -5.157 -5.342 1.00 0.00 C ATOM 318 O SER A 19 1.500 -5.773 -5.421 1.00 0.00 O ATOM 319 CB SER A 19 2.263 -2.698 -4.937 1.00 0.00 C ATOM 320 OG SER A 19 2.696 -1.630 -4.099 1.00 0.00 O ATOM 0 H SER A 19 4.500 -2.876 -4.169 1.00 0.00 H new ATOM 0 HA SER A 19 2.115 -4.301 -3.459 1.00 0.00 H new ATOM 0 HB2 SER A 19 2.681 -2.585 -5.937 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.178 -2.678 -5.041 1.00 0.00 H new ATOM 0 HG SER A 19 3.566 -1.303 -4.409 1.00 0.00 H new ATOM 326 N THR A 20 3.539 -5.434 -6.129 1.00 0.00 N ATOM 327 CA THR A 20 3.385 -6.517 -7.132 1.00 0.00 C ATOM 328 C THR A 20 4.054 -7.821 -6.671 1.00 0.00 C ATOM 329 O THR A 20 3.803 -8.873 -7.225 1.00 0.00 O ATOM 330 CB THR A 20 4.061 -5.963 -8.385 1.00 0.00 C ATOM 331 OG1 THR A 20 3.862 -4.551 -8.438 1.00 0.00 O ATOM 332 CG2 THR A 20 3.447 -6.617 -9.626 1.00 0.00 C ATOM 0 H THR A 20 4.444 -4.963 -6.123 1.00 0.00 H new ATOM 0 HA THR A 20 2.339 -6.776 -7.298 1.00 0.00 H new ATOM 0 HB THR A 20 5.129 -6.180 -8.355 1.00 0.00 H new ATOM 0 HG1 THR A 20 4.621 -4.098 -8.014 1.00 0.00 H new ATOM 0 HG21 THR A 20 3.928 -6.223 -10.521 1.00 0.00 H new ATOM 0 HG22 THR A 20 3.595 -7.696 -9.580 1.00 0.00 H new ATOM 0 HG23 THR A 20 2.380 -6.399 -9.662 1.00 0.00 H new ATOM 340 N LEU A 21 4.908 -7.778 -5.687 1.00 0.00 N ATOM 341 CA LEU A 21 5.572 -9.042 -5.248 1.00 0.00 C ATOM 342 C LEU A 21 5.329 -9.306 -3.766 1.00 0.00 C ATOM 343 O LEU A 21 5.206 -10.437 -3.344 1.00 0.00 O ATOM 344 CB LEU A 21 7.060 -8.830 -5.511 1.00 0.00 C ATOM 345 CG LEU A 21 7.320 -8.918 -7.017 1.00 0.00 C ATOM 346 CD1 LEU A 21 8.399 -7.908 -7.413 1.00 0.00 C ATOM 347 CD2 LEU A 21 7.787 -10.332 -7.374 1.00 0.00 C ATOM 0 H LEU A 21 5.174 -6.938 -5.173 1.00 0.00 H new ATOM 0 HA LEU A 21 5.178 -9.905 -5.785 1.00 0.00 H new ATOM 0 HB2 LEU A 21 7.374 -7.858 -5.131 1.00 0.00 H new ATOM 0 HB3 LEU A 21 7.646 -9.583 -4.984 1.00 0.00 H new ATOM 0 HG LEU A 21 6.400 -8.693 -7.556 1.00 0.00 H new ATOM 0 HD11 LEU A 21 8.582 -7.973 -8.486 1.00 0.00 H new ATOM 0 HD12 LEU A 21 8.065 -6.901 -7.162 1.00 0.00 H new ATOM 0 HD13 LEU A 21 9.320 -8.129 -6.874 1.00 0.00 H new ATOM 0 HD21 LEU A 21 7.972 -10.394 -8.446 1.00 0.00 H new ATOM 0 HD22 LEU A 21 8.706 -10.559 -6.833 1.00 0.00 H new ATOM 0 HD23 LEU A 21 7.016 -11.051 -7.097 1.00 0.00 H new ATOM 359 N PHE A 22 5.269 -8.287 -2.967 1.00 0.00 N ATOM 360 CA PHE A 22 5.042 -8.505 -1.524 1.00 0.00 C ATOM 361 C PHE A 22 3.616 -8.976 -1.302 1.00 0.00 C ATOM 362 O PHE A 22 2.669 -8.275 -1.596 1.00 0.00 O ATOM 363 CB PHE A 22 5.264 -7.158 -0.843 1.00 0.00 C ATOM 364 CG PHE A 22 6.460 -7.252 0.071 1.00 0.00 C ATOM 365 CD1 PHE A 22 7.667 -7.769 -0.411 1.00 0.00 C ATOM 366 CD2 PHE A 22 6.361 -6.821 1.398 1.00 0.00 C ATOM 367 CE1 PHE A 22 8.778 -7.857 0.435 1.00 0.00 C ATOM 368 CE2 PHE A 22 7.472 -6.908 2.245 1.00 0.00 C ATOM 369 CZ PHE A 22 8.681 -7.425 1.763 1.00 0.00 C ATOM 0 H PHE A 22 5.368 -7.313 -3.252 1.00 0.00 H new ATOM 0 HA PHE A 22 5.715 -9.262 -1.120 1.00 0.00 H new ATOM 0 HB2 PHE A 22 5.424 -6.381 -1.591 1.00 0.00 H new ATOM 0 HB3 PHE A 22 4.378 -6.875 -0.274 1.00 0.00 H new ATOM 0 HD1 PHE A 22 7.741 -8.100 -1.436 1.00 0.00 H new ATOM 0 HD2 PHE A 22 5.429 -6.422 1.769 1.00 0.00 H new ATOM 0 HE1 PHE A 22 9.710 -8.258 0.064 1.00 0.00 H new ATOM 0 HE2 PHE A 22 7.397 -6.576 3.270 1.00 0.00 H new ATOM 0 HZ PHE A 22 9.539 -7.490 2.416 1.00 0.00 H new ATOM 379 N PRO A 23 3.520 -10.154 -0.776 1.00 0.00 N ATOM 380 CA PRO A 23 2.206 -10.760 -0.479 1.00 0.00 C ATOM 381 C PRO A 23 1.400 -9.965 0.567 1.00 0.00 C ATOM 382 O PRO A 23 0.194 -10.020 0.543 1.00 0.00 O ATOM 383 CB PRO A 23 2.560 -12.166 0.013 1.00 0.00 C ATOM 384 CG PRO A 23 3.974 -12.062 0.484 1.00 0.00 C ATOM 385 CD PRO A 23 4.629 -11.034 -0.404 1.00 0.00 C ATOM 0 HA PRO A 23 1.553 -10.768 -1.352 1.00 0.00 H new ATOM 0 HB2 PRO A 23 1.897 -12.481 0.819 1.00 0.00 H new ATOM 0 HB3 PRO A 23 2.462 -12.901 -0.786 1.00 0.00 H new ATOM 0 HG2 PRO A 23 4.016 -11.759 1.530 1.00 0.00 H new ATOM 0 HG3 PRO A 23 4.482 -13.023 0.410 1.00 0.00 H new ATOM 0 HD2 PRO A 23 5.415 -10.491 0.121 1.00 0.00 H new ATOM 0 HD3 PRO A 23 5.089 -11.493 -1.279 1.00 0.00 H new ATOM 393 N PRO A 24 2.044 -9.242 1.456 1.00 0.00 N ATOM 394 CA PRO A 24 1.269 -8.477 2.451 1.00 0.00 C ATOM 395 C PRO A 24 0.835 -7.134 1.859 1.00 0.00 C ATOM 396 O PRO A 24 1.091 -6.093 2.429 1.00 0.00 O ATOM 397 CB PRO A 24 2.253 -8.276 3.596 1.00 0.00 C ATOM 398 CG PRO A 24 3.619 -8.368 2.983 1.00 0.00 C ATOM 399 CD PRO A 24 3.488 -9.058 1.643 1.00 0.00 C ATOM 0 HA PRO A 24 0.357 -8.981 2.769 1.00 0.00 H new ATOM 0 HB2 PRO A 24 2.104 -7.308 4.074 1.00 0.00 H new ATOM 0 HB3 PRO A 24 2.118 -9.036 4.366 1.00 0.00 H new ATOM 0 HG2 PRO A 24 4.048 -7.374 2.859 1.00 0.00 H new ATOM 0 HG3 PRO A 24 4.292 -8.926 3.634 1.00 0.00 H new ATOM 0 HD2 PRO A 24 3.917 -8.454 0.843 1.00 0.00 H new ATOM 0 HD3 PRO A 24 4.013 -10.013 1.637 1.00 0.00 H new ATOM 407 N ALA A 25 0.188 -7.145 0.724 1.00 0.00 N ATOM 408 CA ALA A 25 -0.254 -5.861 0.103 1.00 0.00 C ATOM 409 C ALA A 25 -1.047 -6.122 -1.175 1.00 0.00 C ATOM 410 O ALA A 25 -2.208 -5.789 -1.279 1.00 0.00 O ATOM 411 CB ALA A 25 1.035 -5.113 -0.239 1.00 0.00 C ATOM 0 H ALA A 25 -0.054 -7.986 0.200 1.00 0.00 H new ATOM 0 HA ALA A 25 -0.900 -5.296 0.775 1.00 0.00 H new ATOM 0 HB1 ALA A 25 0.789 -4.157 -0.701 1.00 0.00 H new ATOM 0 HB2 ALA A 25 1.608 -4.940 0.672 1.00 0.00 H new ATOM 0 HB3 ALA A 25 1.628 -5.709 -0.933 1.00 0.00 H new ATOM 417 N ALA A 26 -0.410 -6.693 -2.155 1.00 0.00 N ATOM 418 CA ALA A 26 -1.090 -6.964 -3.463 1.00 0.00 C ATOM 419 C ALA A 26 -2.468 -7.621 -3.295 1.00 0.00 C ATOM 420 O ALA A 26 -3.414 -7.200 -3.926 1.00 0.00 O ATOM 421 CB ALA A 26 -0.150 -7.898 -4.222 1.00 0.00 C ATOM 0 H ALA A 26 0.565 -6.990 -2.111 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.277 -6.029 -3.991 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -0.583 -8.140 -5.192 1.00 0.00 H new ATOM 0 HB2 ALA A 26 0.812 -7.407 -4.367 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -0.007 -8.814 -3.649 1.00 0.00 H new ATOM 427 N PRO A 27 -2.561 -8.638 -2.475 1.00 0.00 N ATOM 428 CA PRO A 27 -3.864 -9.327 -2.290 1.00 0.00 C ATOM 429 C PRO A 27 -4.934 -8.378 -1.753 1.00 0.00 C ATOM 430 O PRO A 27 -6.113 -8.637 -1.885 1.00 0.00 O ATOM 431 CB PRO A 27 -3.548 -10.451 -1.306 1.00 0.00 C ATOM 432 CG PRO A 27 -2.314 -9.993 -0.606 1.00 0.00 C ATOM 433 CD PRO A 27 -1.517 -9.242 -1.642 1.00 0.00 C ATOM 0 HA PRO A 27 -4.276 -9.702 -3.227 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -4.368 -10.608 -0.605 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -3.384 -11.397 -1.822 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -2.559 -9.352 0.241 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -1.749 -10.838 -0.213 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -0.873 -8.488 -1.189 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -0.873 -9.907 -2.218 1.00 0.00 H new ATOM 441 N LEU A 28 -4.564 -7.274 -1.176 1.00 0.00 N ATOM 442 CA LEU A 28 -5.620 -6.350 -0.694 1.00 0.00 C ATOM 443 C LEU A 28 -6.327 -5.783 -1.915 1.00 0.00 C ATOM 444 O LEU A 28 -7.538 -5.688 -1.961 1.00 0.00 O ATOM 445 CB LEU A 28 -4.909 -5.245 0.088 1.00 0.00 C ATOM 446 CG LEU A 28 -5.414 -5.233 1.534 1.00 0.00 C ATOM 447 CD1 LEU A 28 -4.729 -4.102 2.307 1.00 0.00 C ATOM 448 CD2 LEU A 28 -6.929 -5.010 1.547 1.00 0.00 C ATOM 0 H LEU A 28 -3.601 -6.976 -1.020 1.00 0.00 H new ATOM 0 HA LEU A 28 -6.356 -6.839 -0.056 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.831 -5.408 0.070 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.093 -4.278 -0.380 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.182 -6.189 2.004 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -5.089 -4.094 3.336 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -3.650 -4.259 2.301 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.959 -3.147 1.835 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -7.287 -5.002 2.577 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.160 -4.055 1.075 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.420 -5.814 0.999 1.00 0.00 H new ATOM 460 N ALA A 29 -5.575 -5.444 -2.927 1.00 0.00 N ATOM 461 CA ALA A 29 -6.203 -4.930 -4.168 1.00 0.00 C ATOM 462 C ALA A 29 -7.180 -5.989 -4.656 1.00 0.00 C ATOM 463 O ALA A 29 -8.220 -5.694 -5.201 1.00 0.00 O ATOM 464 CB ALA A 29 -5.056 -4.755 -5.165 1.00 0.00 C ATOM 0 H ALA A 29 -4.557 -5.502 -2.944 1.00 0.00 H new ATOM 0 HA ALA A 29 -6.740 -3.991 -4.031 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -5.449 -4.376 -6.109 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -4.330 -4.048 -4.764 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -4.571 -5.716 -5.334 1.00 0.00 H new ATOM 470 N HIS A 30 -6.849 -7.232 -4.432 1.00 0.00 N ATOM 471 CA HIS A 30 -7.750 -8.338 -4.842 1.00 0.00 C ATOM 472 C HIS A 30 -9.097 -8.157 -4.161 1.00 0.00 C ATOM 473 O HIS A 30 -10.138 -8.243 -4.780 1.00 0.00 O ATOM 474 CB HIS A 30 -7.077 -9.606 -4.324 1.00 0.00 C ATOM 475 CG HIS A 30 -7.411 -10.758 -5.232 1.00 0.00 C ATOM 476 ND1 HIS A 30 -6.441 -11.601 -5.752 1.00 0.00 N ATOM 477 CD2 HIS A 30 -8.610 -11.217 -5.722 1.00 0.00 C ATOM 478 CE1 HIS A 30 -7.066 -12.515 -6.516 1.00 0.00 C ATOM 479 NE2 HIS A 30 -8.389 -12.326 -6.532 1.00 0.00 N ATOM 0 H HIS A 30 -5.985 -7.527 -3.978 1.00 0.00 H new ATOM 0 HA HIS A 30 -7.914 -8.372 -5.919 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -5.997 -9.465 -4.280 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -7.412 -9.820 -3.309 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -9.576 -10.783 -5.511 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -6.560 -13.305 -7.051 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -9.087 -12.877 -7.031 1.00 0.00 H new ATOM 487 N ALA A 31 -9.080 -7.901 -2.882 1.00 0.00 N ATOM 488 CA ALA A 31 -10.360 -7.702 -2.151 1.00 0.00 C ATOM 489 C ALA A 31 -11.114 -6.540 -2.779 1.00 0.00 C ATOM 490 O ALA A 31 -12.324 -6.490 -2.753 1.00 0.00 O ATOM 491 CB ALA A 31 -9.970 -7.366 -0.711 1.00 0.00 C ATOM 0 H ALA A 31 -8.237 -7.821 -2.314 1.00 0.00 H new ATOM 0 HA ALA A 31 -11.002 -8.582 -2.190 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -10.871 -7.207 -0.118 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -9.397 -8.191 -0.287 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -9.364 -6.460 -0.700 1.00 0.00 H new ATOM 497 N ILE A 32 -10.408 -5.610 -3.349 1.00 0.00 N ATOM 498 CA ILE A 32 -11.084 -4.456 -3.991 1.00 0.00 C ATOM 499 C ILE A 32 -11.129 -4.672 -5.505 1.00 0.00 C ATOM 500 O ILE A 32 -11.058 -3.741 -6.284 1.00 0.00 O ATOM 501 CB ILE A 32 -10.210 -3.255 -3.650 1.00 0.00 C ATOM 502 CG1 ILE A 32 -9.792 -3.319 -2.179 1.00 0.00 C ATOM 503 CG2 ILE A 32 -10.999 -1.973 -3.890 1.00 0.00 C ATOM 504 CD1 ILE A 32 -10.027 -1.956 -1.527 1.00 0.00 C ATOM 0 H ILE A 32 -9.389 -5.599 -3.398 1.00 0.00 H new ATOM 0 HA ILE A 32 -12.110 -4.322 -3.649 1.00 0.00 H new ATOM 0 HB ILE A 32 -9.321 -3.267 -4.280 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -10.365 -4.087 -1.659 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -8.741 -3.597 -2.099 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -10.377 -1.112 -3.647 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -11.298 -1.921 -4.937 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -11.887 -1.969 -3.258 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -9.730 -1.998 -0.479 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -9.435 -1.199 -2.042 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -11.084 -1.698 -1.595 1.00 0.00 H new ATOM 516 N GLY A 33 -11.234 -5.891 -5.931 1.00 0.00 N ATOM 517 CA GLY A 33 -11.273 -6.159 -7.388 1.00 0.00 C ATOM 518 C GLY A 33 -12.519 -6.974 -7.725 1.00 0.00 C ATOM 519 O GLY A 33 -12.567 -7.657 -8.729 1.00 0.00 O ATOM 0 H GLY A 33 -11.295 -6.716 -5.334 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -11.280 -5.220 -7.941 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -10.378 -6.701 -7.692 1.00 0.00 H new ATOM 523 N GLU A 34 -13.538 -6.897 -6.916 1.00 0.00 N ATOM 524 CA GLU A 34 -14.775 -7.667 -7.227 1.00 0.00 C ATOM 525 C GLU A 34 -15.429 -7.052 -8.452 1.00 0.00 C ATOM 526 O GLU A 34 -15.890 -7.735 -9.339 1.00 0.00 O ATOM 527 CB GLU A 34 -15.710 -7.531 -6.016 1.00 0.00 C ATOM 528 CG GLU A 34 -14.911 -7.390 -4.718 1.00 0.00 C ATOM 529 CD GLU A 34 -14.881 -5.915 -4.317 1.00 0.00 C ATOM 530 OE1 GLU A 34 -14.890 -5.085 -5.215 1.00 0.00 O ATOM 531 OE2 GLU A 34 -14.853 -5.639 -3.132 1.00 0.00 O ATOM 0 H GLU A 34 -13.569 -6.341 -6.062 1.00 0.00 H new ATOM 0 HA GLU A 34 -14.558 -8.717 -7.425 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -16.355 -6.662 -6.146 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -16.360 -8.404 -5.954 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -15.366 -7.987 -3.928 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -13.897 -7.764 -4.856 1.00 0.00 H new ATOM 539 N GLY A 35 -15.468 -5.757 -8.509 1.00 0.00 N ATOM 540 CA GLY A 35 -16.084 -5.097 -9.685 1.00 0.00 C ATOM 541 C GLY A 35 -15.410 -5.631 -10.941 1.00 0.00 C ATOM 542 O GLY A 35 -16.044 -5.849 -11.952 1.00 0.00 O ATOM 0 H GLY A 35 -15.101 -5.127 -7.795 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -17.155 -5.297 -9.715 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -15.963 -4.016 -9.620 1.00 0.00 H new ATOM 546 N VAL A 36 -14.129 -5.869 -10.882 1.00 0.00 N ATOM 547 CA VAL A 36 -13.438 -6.416 -12.071 1.00 0.00 C ATOM 548 C VAL A 36 -13.993 -7.811 -12.330 1.00 0.00 C ATOM 549 O VAL A 36 -14.326 -8.162 -13.442 1.00 0.00 O ATOM 550 CB VAL A 36 -11.953 -6.467 -11.697 1.00 0.00 C ATOM 551 CG1 VAL A 36 -11.113 -6.666 -12.960 1.00 0.00 C ATOM 552 CG2 VAL A 36 -11.546 -5.152 -11.025 1.00 0.00 C ATOM 0 H VAL A 36 -13.539 -5.708 -10.066 1.00 0.00 H new ATOM 0 HA VAL A 36 -13.580 -5.821 -12.973 1.00 0.00 H new ATOM 0 HB VAL A 36 -11.785 -7.296 -11.010 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -10.057 -6.702 -12.693 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -11.397 -7.601 -13.442 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -11.285 -5.837 -13.646 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -10.489 -5.191 -10.760 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -11.718 -4.324 -11.712 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -12.141 -5.005 -10.124 1.00 0.00 H new ATOM 562 N ASP A 37 -14.116 -8.594 -11.298 1.00 0.00 N ATOM 563 CA ASP A 37 -14.681 -9.961 -11.465 1.00 0.00 C ATOM 564 C ASP A 37 -16.051 -9.844 -12.111 1.00 0.00 C ATOM 565 O ASP A 37 -16.366 -10.532 -13.062 1.00 0.00 O ATOM 566 CB ASP A 37 -14.822 -10.535 -10.055 1.00 0.00 C ATOM 567 CG ASP A 37 -16.141 -11.307 -9.954 1.00 0.00 C ATOM 568 OD1 ASP A 37 -17.032 -10.829 -9.271 1.00 0.00 O ATOM 569 OD2 ASP A 37 -16.235 -12.364 -10.557 1.00 0.00 O ATOM 0 H ASP A 37 -13.850 -8.347 -10.345 1.00 0.00 H new ATOM 0 HA ASP A 37 -14.052 -10.596 -12.089 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -13.983 -11.194 -9.833 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -14.800 -9.732 -9.319 1.00 0.00 H new ATOM 575 N TYR A 38 -16.864 -8.963 -11.605 1.00 0.00 N ATOM 576 CA TYR A 38 -18.219 -8.788 -12.190 1.00 0.00 C ATOM 577 C TYR A 38 -18.092 -8.324 -13.633 1.00 0.00 C ATOM 578 O TYR A 38 -18.790 -8.781 -14.510 1.00 0.00 O ATOM 579 CB TYR A 38 -18.896 -7.713 -11.341 1.00 0.00 C ATOM 580 CG TYR A 38 -20.380 -7.726 -11.616 1.00 0.00 C ATOM 581 CD1 TYR A 38 -21.130 -8.872 -11.332 1.00 0.00 C ATOM 582 CD2 TYR A 38 -21.005 -6.597 -12.156 1.00 0.00 C ATOM 583 CE1 TYR A 38 -22.504 -8.892 -11.586 1.00 0.00 C ATOM 584 CE2 TYR A 38 -22.381 -6.614 -12.410 1.00 0.00 C ATOM 585 CZ TYR A 38 -23.132 -7.762 -12.124 1.00 0.00 C ATOM 586 OH TYR A 38 -24.489 -7.778 -12.374 1.00 0.00 O ATOM 0 H TYR A 38 -16.649 -8.357 -10.813 1.00 0.00 H new ATOM 0 HA TYR A 38 -18.793 -9.714 -12.191 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -18.708 -7.896 -10.283 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -18.479 -6.733 -11.573 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -20.646 -9.743 -10.916 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -20.426 -5.713 -12.377 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -23.081 -9.778 -11.368 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -22.864 -5.742 -12.826 1.00 0.00 H new ATOM 0 HH TYR A 38 -24.763 -6.914 -12.745 1.00 0.00 H new ATOM 596 N LEU A 39 -17.199 -7.420 -13.889 1.00 0.00 N ATOM 597 CA LEU A 39 -17.028 -6.935 -15.283 1.00 0.00 C ATOM 598 C LEU A 39 -16.525 -8.078 -16.158 1.00 0.00 C ATOM 599 O LEU A 39 -16.801 -8.134 -17.339 1.00 0.00 O ATOM 600 CB LEU A 39 -15.986 -5.818 -15.206 1.00 0.00 C ATOM 601 CG LEU A 39 -16.689 -4.455 -15.204 1.00 0.00 C ATOM 602 CD1 LEU A 39 -17.868 -4.480 -14.228 1.00 0.00 C ATOM 603 CD2 LEU A 39 -15.697 -3.369 -14.774 1.00 0.00 C ATOM 0 H LEU A 39 -16.580 -6.995 -13.198 1.00 0.00 H new ATOM 0 HA LEU A 39 -17.962 -6.575 -15.715 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -15.385 -5.929 -14.303 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -15.304 -5.885 -16.053 1.00 0.00 H new ATOM 0 HG LEU A 39 -17.056 -4.240 -16.208 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -18.363 -3.509 -14.231 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -18.577 -5.250 -14.533 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -17.505 -4.699 -13.224 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -16.196 -2.400 -14.772 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -15.329 -3.589 -13.772 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -14.860 -3.344 -15.471 1.00 0.00 H new ATOM 615 N LEU A 40 -15.786 -8.987 -15.594 1.00 0.00 N ATOM 616 CA LEU A 40 -15.270 -10.126 -16.398 1.00 0.00 C ATOM 617 C LEU A 40 -16.408 -11.094 -16.704 1.00 0.00 C ATOM 618 O LEU A 40 -16.409 -11.767 -17.716 1.00 0.00 O ATOM 619 CB LEU A 40 -14.217 -10.805 -15.523 1.00 0.00 C ATOM 620 CG LEU A 40 -12.818 -10.373 -15.968 1.00 0.00 C ATOM 621 CD1 LEU A 40 -12.799 -8.860 -16.207 1.00 0.00 C ATOM 622 CD2 LEU A 40 -11.803 -10.728 -14.879 1.00 0.00 C ATOM 0 H LEU A 40 -15.516 -8.991 -14.610 1.00 0.00 H new ATOM 0 HA LEU A 40 -14.849 -9.800 -17.349 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -14.374 -10.540 -14.477 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -14.314 -11.888 -15.596 1.00 0.00 H new ATOM 0 HG LEU A 40 -12.558 -10.890 -16.892 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -11.802 -8.554 -16.524 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -13.520 -8.605 -16.983 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -13.061 -8.343 -15.284 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -10.807 -10.420 -15.196 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -12.065 -10.212 -13.955 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -11.813 -11.805 -14.709 1.00 0.00 H new ATOM 634 N GLY A 41 -17.373 -11.181 -15.842 1.00 0.00 N ATOM 635 CA GLY A 41 -18.497 -12.110 -16.097 1.00 0.00 C ATOM 636 C GLY A 41 -19.432 -12.096 -14.895 1.00 0.00 C ATOM 637 O GLY A 41 -20.279 -11.236 -14.776 1.00 0.00 O ATOM 0 H GLY A 41 -17.432 -10.650 -14.973 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -19.035 -11.812 -16.997 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -18.121 -13.118 -16.270 1.00 0.00 H new ATOM 641 N ASP A 42 -19.287 -13.045 -14.005 1.00 0.00 N ATOM 642 CA ASP A 42 -20.173 -13.100 -12.802 1.00 0.00 C ATOM 643 C ASP A 42 -21.632 -12.994 -13.232 1.00 0.00 C ATOM 644 O ASP A 42 -22.450 -12.406 -12.554 1.00 0.00 O ATOM 645 CB ASP A 42 -19.791 -11.895 -11.945 1.00 0.00 C ATOM 646 CG ASP A 42 -20.019 -12.227 -10.466 1.00 0.00 C ATOM 647 OD1 ASP A 42 -20.369 -13.363 -10.183 1.00 0.00 O ATOM 648 OD2 ASP A 42 -19.846 -11.341 -9.642 1.00 0.00 O ATOM 0 H ASP A 42 -18.590 -13.788 -14.060 1.00 0.00 H new ATOM 0 HA ASP A 42 -20.054 -14.034 -12.254 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -18.747 -11.632 -12.113 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -20.388 -11.029 -12.230 1.00 0.00 H new ATOM 654 N GLU A 43 -21.962 -13.560 -14.357 1.00 0.00 N ATOM 655 CA GLU A 43 -23.362 -13.497 -14.847 1.00 0.00 C ATOM 656 C GLU A 43 -23.613 -14.686 -15.769 1.00 0.00 C ATOM 657 O GLU A 43 -22.938 -15.692 -15.680 1.00 0.00 O ATOM 658 CB GLU A 43 -23.456 -12.180 -15.623 1.00 0.00 C ATOM 659 CG GLU A 43 -24.605 -11.335 -15.074 1.00 0.00 C ATOM 660 CD GLU A 43 -25.663 -11.165 -16.161 1.00 0.00 C ATOM 661 OE1 GLU A 43 -26.250 -10.101 -16.229 1.00 0.00 O ATOM 662 OE2 GLU A 43 -25.867 -12.109 -16.914 1.00 0.00 O ATOM 0 H GLU A 43 -21.316 -14.067 -14.962 1.00 0.00 H new ATOM 0 HA GLU A 43 -24.099 -13.536 -14.045 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -22.518 -11.631 -15.541 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -23.615 -12.382 -16.682 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -25.040 -11.816 -14.198 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -24.236 -10.361 -14.753 1.00 0.00 H new ATOM 670 N ALA A 44 -24.565 -14.579 -16.659 1.00 0.00 N ATOM 671 CA ALA A 44 -24.837 -15.714 -17.587 1.00 0.00 C ATOM 672 C ALA A 44 -23.563 -16.056 -18.348 1.00 0.00 C ATOM 673 O ALA A 44 -23.179 -15.364 -19.269 1.00 0.00 O ATOM 674 CB ALA A 44 -25.914 -15.216 -18.557 1.00 0.00 C ATOM 0 H ALA A 44 -25.161 -13.761 -16.782 1.00 0.00 H new ATOM 0 HA ALA A 44 -25.165 -16.608 -17.057 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -26.158 -16.007 -19.267 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -26.808 -14.941 -17.998 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -25.542 -14.345 -19.098 1.00 0.00 H new ATOM 680 N GLN A 45 -22.905 -17.109 -17.968 1.00 0.00 N ATOM 681 CA GLN A 45 -21.650 -17.498 -18.664 1.00 0.00 C ATOM 682 C GLN A 45 -21.702 -18.984 -19.003 1.00 0.00 C ATOM 683 O GLN A 45 -21.411 -19.387 -20.111 1.00 0.00 O ATOM 684 CB GLN A 45 -20.527 -17.222 -17.660 1.00 0.00 C ATOM 685 CG GLN A 45 -19.813 -15.916 -18.018 1.00 0.00 C ATOM 686 CD GLN A 45 -18.766 -15.613 -16.944 1.00 0.00 C ATOM 687 OE1 GLN A 45 -19.109 -15.259 -15.834 1.00 0.00 O ATOM 688 NE2 GLN A 45 -17.497 -15.746 -17.222 1.00 0.00 N ATOM 0 H GLN A 45 -23.182 -17.722 -17.201 1.00 0.00 H new ATOM 0 HA GLN A 45 -21.501 -16.949 -19.594 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -20.937 -17.157 -16.652 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -19.815 -18.048 -17.662 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -19.337 -16.002 -18.995 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -20.532 -15.099 -18.085 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -17.207 -16.043 -18.154 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -16.795 -15.553 -16.507 1.00 0.00 H new ATOM 697 N ALA A 46 -22.073 -19.798 -18.054 1.00 0.00 N ATOM 698 CA ALA A 46 -22.158 -21.258 -18.303 1.00 0.00 C ATOM 699 C ALA A 46 -23.277 -21.826 -17.450 1.00 0.00 C ATOM 700 O ALA A 46 -23.860 -21.057 -16.705 1.00 0.00 O ATOM 701 CB ALA A 46 -20.817 -21.839 -17.858 1.00 0.00 C ATOM 702 OXT ALA A 46 -23.523 -23.012 -17.542 1.00 0.00 O ATOM 0 H ALA A 46 -22.323 -19.508 -17.109 1.00 0.00 H new ATOM 0 HA ALA A 46 -22.360 -21.493 -19.348 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -20.817 -22.917 -18.017 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -20.014 -21.386 -18.439 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -20.662 -21.628 -16.800 1.00 0.00 H new TER 708 ALA A 46