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+ -127:sc= 1.15! (180deg=-0.0354) USER MOD Single : A 4 LYS NZ :NH3+ 150:sc= 0.78 (180deg=-1.13!) USER MOD Single : A 19 SER OG : rot 100:sc= 1.23 USER MOD Single : A 20 THR OG1 : rot 89:sc= 1.28 USER MOD Single : A 30 HIS : no HD1:sc= -0.0528 X(o=-0.053,f=0.0038) USER MOD Single : A 38 TYR OH : rot -55:sc= 1.08 USER MOD Single : A 45 GLN : amide:sc= -1.49! C(o=-1.5!,f=-1.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 22.780 8.550 5.278 1.00 0.00 N ATOM 2 CA PHE A 1 23.819 7.665 4.683 1.00 0.00 C ATOM 3 C PHE A 1 23.718 6.286 5.318 1.00 0.00 C ATOM 4 O PHE A 1 22.767 5.986 6.010 1.00 0.00 O ATOM 5 CB PHE A 1 25.166 8.318 5.017 1.00 0.00 C ATOM 6 CG PHE A 1 25.181 8.759 6.462 1.00 0.00 C ATOM 7 CD1 PHE A 1 25.377 7.817 7.480 1.00 0.00 C ATOM 8 CD2 PHE A 1 25.000 10.111 6.785 1.00 0.00 C ATOM 9 CE1 PHE A 1 25.390 8.227 8.817 1.00 0.00 C ATOM 10 CE2 PHE A 1 25.012 10.518 8.123 1.00 0.00 C ATOM 11 CZ PHE A 1 25.208 9.576 9.139 1.00 0.00 C ATOM 0 H1 PHE A 1 22.216 8.982 4.519 1.00 0.00 H new ATOM 0 H2 PHE A 1 22.159 7.989 5.895 1.00 0.00 H new ATOM 0 H3 PHE A 1 23.239 9.298 5.836 1.00 0.00 H new ATOM 0 HA PHE A 1 23.700 7.547 3.606 1.00 0.00 H new ATOM 0 HB2 PHE A 1 25.977 7.613 4.835 1.00 0.00 H new ATOM 0 HB3 PHE A 1 25.336 9.175 4.365 1.00 0.00 H new ATOM 0 HD1 PHE A 1 25.518 6.775 7.233 1.00 0.00 H new ATOM 0 HD2 PHE A 1 24.851 10.838 6.001 1.00 0.00 H new ATOM 0 HE1 PHE A 1 25.541 7.501 9.602 1.00 0.00 H new ATOM 0 HE2 PHE A 1 24.870 11.559 8.372 1.00 0.00 H new ATOM 0 HZ PHE A 1 25.219 9.891 10.172 1.00 0.00 H new ATOM 23 N GLY A 2 24.684 5.443 5.101 1.00 0.00 N ATOM 24 CA GLY A 2 24.631 4.089 5.708 1.00 0.00 C ATOM 25 C GLY A 2 23.485 3.297 5.084 1.00 0.00 C ATOM 26 O GLY A 2 22.582 2.850 5.777 1.00 0.00 O ATOM 0 H GLY A 2 25.507 5.633 4.530 1.00 0.00 H new ATOM 0 HA2 GLY A 2 25.576 3.570 5.548 1.00 0.00 H new ATOM 0 HA3 GLY A 2 24.489 4.167 6.786 1.00 0.00 H new ATOM 30 N PHE A 3 23.522 3.115 3.786 1.00 0.00 N ATOM 31 CA PHE A 3 22.459 2.342 3.065 1.00 0.00 C ATOM 32 C PHE A 3 21.114 3.067 3.090 1.00 0.00 C ATOM 33 O PHE A 3 20.480 3.220 2.071 1.00 0.00 O ATOM 34 CB PHE A 3 22.351 1.004 3.792 1.00 0.00 C ATOM 35 CG PHE A 3 22.613 -0.116 2.814 1.00 0.00 C ATOM 36 CD1 PHE A 3 21.832 -0.231 1.657 1.00 0.00 C ATOM 37 CD2 PHE A 3 23.638 -1.039 3.060 1.00 0.00 C ATOM 38 CE1 PHE A 3 22.076 -1.265 0.747 1.00 0.00 C ATOM 39 CE2 PHE A 3 23.881 -2.074 2.148 1.00 0.00 C ATOM 40 CZ PHE A 3 23.100 -2.188 0.992 1.00 0.00 C ATOM 0 H PHE A 3 24.260 3.477 3.182 1.00 0.00 H new ATOM 0 HA PHE A 3 22.720 2.219 2.014 1.00 0.00 H new ATOM 0 HB2 PHE A 3 23.069 0.963 4.611 1.00 0.00 H new ATOM 0 HB3 PHE A 3 21.360 0.894 4.231 1.00 0.00 H new ATOM 0 HD1 PHE A 3 21.041 0.479 1.467 1.00 0.00 H new ATOM 0 HD2 PHE A 3 24.240 -0.953 3.952 1.00 0.00 H new ATOM 0 HE1 PHE A 3 21.474 -1.351 -0.145 1.00 0.00 H new ATOM 0 HE2 PHE A 3 24.672 -2.785 2.337 1.00 0.00 H new ATOM 0 HZ PHE A 3 23.287 -2.987 0.290 1.00 0.00 H new ATOM 50 N LYS A 4 20.672 3.490 4.240 1.00 0.00 N ATOM 51 CA LYS A 4 19.353 4.188 4.346 1.00 0.00 C ATOM 52 C LYS A 4 19.172 5.184 3.204 1.00 0.00 C ATOM 53 O LYS A 4 18.094 5.327 2.662 1.00 0.00 O ATOM 54 CB LYS A 4 19.389 4.930 5.685 1.00 0.00 C ATOM 55 CG LYS A 4 19.572 3.928 6.831 1.00 0.00 C ATOM 56 CD LYS A 4 20.588 4.479 7.837 1.00 0.00 C ATOM 57 CE LYS A 4 20.995 3.379 8.828 1.00 0.00 C ATOM 58 NZ LYS A 4 21.308 2.180 7.995 1.00 0.00 N ATOM 0 H LYS A 4 21.171 3.383 5.123 1.00 0.00 H new ATOM 0 HA LYS A 4 18.525 3.482 4.288 1.00 0.00 H new ATOM 0 HB2 LYS A 4 20.205 5.653 5.688 1.00 0.00 H new ATOM 0 HB3 LYS A 4 18.465 5.491 5.825 1.00 0.00 H new ATOM 0 HG2 LYS A 4 18.617 3.747 7.325 1.00 0.00 H new ATOM 0 HG3 LYS A 4 19.915 2.971 6.439 1.00 0.00 H new ATOM 0 HD2 LYS A 4 21.468 4.850 7.312 1.00 0.00 H new ATOM 0 HD3 LYS A 4 20.158 5.324 8.375 1.00 0.00 H new ATOM 0 HE2 LYS A 4 21.860 3.683 9.417 1.00 0.00 H new ATOM 0 HE3 LYS A 4 20.189 3.168 9.531 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 22.032 1.605 8.472 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 20.446 1.613 7.865 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 21.664 2.485 7.067 1.00 0.00 H new ATOM 72 N ASP A 5 20.210 5.878 2.838 1.00 0.00 N ATOM 73 CA ASP A 5 20.081 6.862 1.731 1.00 0.00 C ATOM 74 C ASP A 5 19.562 6.155 0.491 1.00 0.00 C ATOM 75 O ASP A 5 18.629 6.599 -0.152 1.00 0.00 O ATOM 76 CB ASP A 5 21.489 7.397 1.470 1.00 0.00 C ATOM 77 CG ASP A 5 21.772 8.579 2.396 1.00 0.00 C ATOM 78 OD1 ASP A 5 20.942 8.851 3.249 1.00 0.00 O ATOM 79 OD2 ASP A 5 22.827 9.173 2.269 1.00 0.00 O ATOM 0 H ASP A 5 21.138 5.807 3.255 1.00 0.00 H new ATOM 0 HA ASP A 5 19.391 7.667 1.982 1.00 0.00 H new ATOM 0 HB2 ASP A 5 22.224 6.609 1.635 1.00 0.00 H new ATOM 0 HB3 ASP A 5 21.583 7.707 0.429 1.00 0.00 H new ATOM 85 N ILE A 6 20.155 5.051 0.158 1.00 0.00 N ATOM 86 CA ILE A 6 19.700 4.298 -1.033 1.00 0.00 C ATOM 87 C ILE A 6 18.394 3.585 -0.703 1.00 0.00 C ATOM 88 O ILE A 6 17.521 3.458 -1.533 1.00 0.00 O ATOM 89 CB ILE A 6 20.812 3.285 -1.316 1.00 0.00 C ATOM 90 CG1 ILE A 6 22.163 4.004 -1.361 1.00 0.00 C ATOM 91 CG2 ILE A 6 20.563 2.606 -2.664 1.00 0.00 C ATOM 92 CD1 ILE A 6 22.842 3.724 -2.703 1.00 0.00 C ATOM 0 H ILE A 6 20.939 4.636 0.662 1.00 0.00 H new ATOM 0 HA ILE A 6 19.517 4.939 -1.896 1.00 0.00 H new ATOM 0 HB ILE A 6 20.820 2.535 -0.525 1.00 0.00 H new ATOM 0 HG12 ILE A 6 22.021 5.077 -1.229 1.00 0.00 H new ATOM 0 HG13 ILE A 6 22.796 3.663 -0.542 1.00 0.00 H new ATOM 0 HG21 ILE A 6 21.357 1.886 -2.861 1.00 0.00 H new ATOM 0 HG22 ILE A 6 19.603 2.090 -2.640 1.00 0.00 H new ATOM 0 HG23 ILE A 6 20.551 3.358 -3.453 1.00 0.00 H new ATOM 0 HD11 ILE A 6 23.804 4.235 -2.738 1.00 0.00 H new ATOM 0 HD12 ILE A 6 22.997 2.651 -2.816 1.00 0.00 H new ATOM 0 HD13 ILE A 6 22.210 4.086 -3.513 1.00 0.00 H new ATOM 104 N ILE A 7 18.255 3.122 0.505 1.00 0.00 N ATOM 105 CA ILE A 7 17.002 2.421 0.878 1.00 0.00 C ATOM 106 C ILE A 7 15.821 3.356 0.651 1.00 0.00 C ATOM 107 O ILE A 7 14.804 2.963 0.120 1.00 0.00 O ATOM 108 CB ILE A 7 17.156 2.073 2.360 1.00 0.00 C ATOM 109 CG1 ILE A 7 18.431 1.250 2.563 1.00 0.00 C ATOM 110 CG2 ILE A 7 15.953 1.252 2.825 1.00 0.00 C ATOM 111 CD1 ILE A 7 18.059 -0.167 3.000 1.00 0.00 C ATOM 0 H ILE A 7 18.952 3.199 1.246 1.00 0.00 H new ATOM 0 HA ILE A 7 16.824 1.524 0.285 1.00 0.00 H new ATOM 0 HB ILE A 7 17.216 2.995 2.939 1.00 0.00 H new ATOM 0 HG12 ILE A 7 19.007 1.217 1.638 1.00 0.00 H new ATOM 0 HG13 ILE A 7 19.064 1.720 3.316 1.00 0.00 H new ATOM 0 HG21 ILE A 7 16.066 1.006 3.881 1.00 0.00 H new ATOM 0 HG22 ILE A 7 15.041 1.831 2.683 1.00 0.00 H new ATOM 0 HG23 ILE A 7 15.893 0.332 2.243 1.00 0.00 H new ATOM 0 HD11 ILE A 7 18.967 -0.753 3.145 1.00 0.00 H new ATOM 0 HD12 ILE A 7 17.501 -0.125 3.936 1.00 0.00 H new ATOM 0 HD13 ILE A 7 17.443 -0.635 2.232 1.00 0.00 H new ATOM 123 N ARG A 8 15.943 4.593 1.034 1.00 0.00 N ATOM 124 CA ARG A 8 14.815 5.531 0.811 1.00 0.00 C ATOM 125 C ARG A 8 14.622 5.724 -0.687 1.00 0.00 C ATOM 126 O ARG A 8 13.514 5.739 -1.185 1.00 0.00 O ATOM 127 CB ARG A 8 15.233 6.844 1.469 1.00 0.00 C ATOM 128 CG ARG A 8 15.002 6.748 2.977 1.00 0.00 C ATOM 129 CD ARG A 8 15.997 7.654 3.705 1.00 0.00 C ATOM 130 NE ARG A 8 16.268 8.777 2.767 1.00 0.00 N ATOM 131 CZ ARG A 8 17.510 9.069 2.457 1.00 0.00 C ATOM 132 NH1 ARG A 8 18.358 9.377 3.419 1.00 0.00 N ATOM 133 NH2 ARG A 8 17.906 9.034 1.198 1.00 0.00 N ATOM 0 H ARG A 8 16.766 4.991 1.487 1.00 0.00 H new ATOM 0 HA ARG A 8 13.877 5.164 1.227 1.00 0.00 H new ATOM 0 HB2 ARG A 8 16.283 7.050 1.263 1.00 0.00 H new ATOM 0 HB3 ARG A 8 14.658 7.672 1.053 1.00 0.00 H new ATOM 0 HG2 ARG A 8 13.981 7.043 3.219 1.00 0.00 H new ATOM 0 HG3 ARG A 8 15.123 5.717 3.309 1.00 0.00 H new ATOM 0 HD2 ARG A 8 15.582 8.018 4.645 1.00 0.00 H new ATOM 0 HD3 ARG A 8 16.913 7.116 3.949 1.00 0.00 H new ATOM 0 HE ARG A 8 15.497 9.314 2.369 1.00 0.00 H new ATOM 0 HH11 ARG A 8 18.046 9.386 4.390 1.00 0.00 H new ATOM 0 HH12 ARG A 8 19.326 9.606 3.192 1.00 0.00 H new ATOM 0 HH21 ARG A 8 17.246 8.780 0.463 1.00 0.00 H new ATOM 0 HH22 ARG A 8 18.872 9.261 0.961 1.00 0.00 H new ATOM 147 N ALA A 9 15.694 5.863 -1.412 1.00 0.00 N ATOM 148 CA ALA A 9 15.560 6.041 -2.881 1.00 0.00 C ATOM 149 C ALA A 9 14.860 4.828 -3.465 1.00 0.00 C ATOM 150 O ALA A 9 13.945 4.940 -4.257 1.00 0.00 O ATOM 151 CB ALA A 9 16.985 6.131 -3.423 1.00 0.00 C ATOM 0 H ALA A 9 16.649 5.861 -1.055 1.00 0.00 H new ATOM 0 HA ALA A 9 14.981 6.928 -3.138 1.00 0.00 H new ATOM 0 HB1 ALA A 9 16.955 6.263 -4.505 1.00 0.00 H new ATOM 0 HB2 ALA A 9 17.495 6.980 -2.968 1.00 0.00 H new ATOM 0 HB3 ALA A 9 17.524 5.214 -3.184 1.00 0.00 H new ATOM 157 N ILE A 10 15.280 3.665 -3.073 1.00 0.00 N ATOM 158 CA ILE A 10 14.635 2.444 -3.601 1.00 0.00 C ATOM 159 C ILE A 10 13.242 2.315 -3.002 1.00 0.00 C ATOM 160 O ILE A 10 12.346 1.789 -3.617 1.00 0.00 O ATOM 161 CB ILE A 10 15.530 1.284 -3.165 1.00 0.00 C ATOM 162 CG1 ILE A 10 16.964 1.539 -3.630 1.00 0.00 C ATOM 163 CG2 ILE A 10 15.027 -0.016 -3.794 1.00 0.00 C ATOM 164 CD1 ILE A 10 17.325 0.534 -4.724 1.00 0.00 C ATOM 0 H ILE A 10 16.040 3.508 -2.411 1.00 0.00 H new ATOM 0 HA ILE A 10 14.524 2.463 -4.685 1.00 0.00 H new ATOM 0 HB ILE A 10 15.504 1.202 -2.078 1.00 0.00 H new ATOM 0 HG12 ILE A 10 17.061 2.557 -4.008 1.00 0.00 H new ATOM 0 HG13 ILE A 10 17.653 1.444 -2.791 1.00 0.00 H new ATOM 0 HG21 ILE A 10 15.666 -0.842 -3.482 1.00 0.00 H new ATOM 0 HG22 ILE A 10 14.004 -0.206 -3.469 1.00 0.00 H new ATOM 0 HG23 ILE A 10 15.052 0.072 -4.880 1.00 0.00 H new ATOM 0 HD11 ILE A 10 18.347 0.712 -5.059 1.00 0.00 H new ATOM 0 HD12 ILE A 10 17.244 -0.479 -4.329 1.00 0.00 H new ATOM 0 HD13 ILE A 10 16.642 0.651 -5.565 1.00 0.00 H new ATOM 176 N ARG A 11 13.046 2.790 -1.811 1.00 0.00 N ATOM 177 CA ARG A 11 11.698 2.687 -1.201 1.00 0.00 C ATOM 178 C ARG A 11 10.683 3.336 -2.134 1.00 0.00 C ATOM 179 O ARG A 11 9.564 2.885 -2.260 1.00 0.00 O ATOM 180 CB ARG A 11 11.793 3.446 0.129 1.00 0.00 C ATOM 181 CG ARG A 11 10.463 4.145 0.436 1.00 0.00 C ATOM 182 CD ARG A 11 9.364 3.098 0.665 1.00 0.00 C ATOM 183 NE ARG A 11 9.727 2.415 1.936 1.00 0.00 N ATOM 184 CZ ARG A 11 8.842 2.345 2.905 1.00 0.00 C ATOM 185 NH1 ARG A 11 8.657 3.388 3.693 1.00 0.00 N ATOM 186 NH2 ARG A 11 8.131 1.242 3.065 1.00 0.00 N ATOM 0 H ARG A 11 13.756 3.243 -1.235 1.00 0.00 H new ATOM 0 HA ARG A 11 11.381 1.657 -1.038 1.00 0.00 H new ATOM 0 HB2 ARG A 11 12.043 2.755 0.934 1.00 0.00 H new ATOM 0 HB3 ARG A 11 12.596 4.182 0.080 1.00 0.00 H new ATOM 0 HG2 ARG A 11 10.568 4.774 1.320 1.00 0.00 H new ATOM 0 HG3 ARG A 11 10.187 4.800 -0.390 1.00 0.00 H new ATOM 0 HD2 ARG A 11 8.383 3.568 0.738 1.00 0.00 H new ATOM 0 HD3 ARG A 11 9.318 2.390 -0.162 1.00 0.00 H new ATOM 0 HE ARG A 11 10.654 2.005 2.054 1.00 0.00 H new ATOM 0 HH11 ARG A 11 9.199 4.240 3.547 1.00 0.00 H new ATOM 0 HH12 ARG A 11 7.972 3.342 4.447 1.00 0.00 H new ATOM 0 HH21 ARG A 11 8.270 0.450 2.438 1.00 0.00 H new ATOM 0 HH22 ARG A 11 7.443 1.183 3.816 1.00 0.00 H new ATOM 200 N ARG A 12 11.058 4.397 -2.786 1.00 0.00 N ATOM 201 CA ARG A 12 10.101 5.069 -3.704 1.00 0.00 C ATOM 202 C ARG A 12 10.078 4.370 -5.061 1.00 0.00 C ATOM 203 O ARG A 12 9.032 4.080 -5.598 1.00 0.00 O ATOM 204 CB ARG A 12 10.614 6.502 -3.852 1.00 0.00 C ATOM 205 CG ARG A 12 10.894 7.091 -2.466 1.00 0.00 C ATOM 206 CD ARG A 12 10.850 8.621 -2.532 1.00 0.00 C ATOM 207 NE ARG A 12 9.583 8.949 -3.242 1.00 0.00 N ATOM 208 CZ ARG A 12 9.518 10.030 -3.986 1.00 0.00 C ATOM 209 NH1 ARG A 12 9.869 9.970 -5.258 1.00 0.00 N ATOM 210 NH2 ARG A 12 9.119 11.169 -3.449 1.00 0.00 N ATOM 0 H ARG A 12 11.981 4.827 -2.724 1.00 0.00 H new ATOM 0 HA ARG A 12 9.083 5.040 -3.315 1.00 0.00 H new ATOM 0 HB2 ARG A 12 11.523 6.514 -4.454 1.00 0.00 H new ATOM 0 HB3 ARG A 12 9.877 7.111 -4.375 1.00 0.00 H new ATOM 0 HG2 ARG A 12 10.156 6.728 -1.751 1.00 0.00 H new ATOM 0 HG3 ARG A 12 11.871 6.761 -2.112 1.00 0.00 H new ATOM 0 HD2 ARG A 12 10.866 9.058 -1.534 1.00 0.00 H new ATOM 0 HD3 ARG A 12 11.714 9.016 -3.066 1.00 0.00 H new ATOM 0 HE ARG A 12 8.771 8.339 -3.151 1.00 0.00 H new ATOM 0 HH11 ARG A 12 10.188 9.088 -5.658 1.00 0.00 H new ATOM 0 HH12 ARG A 12 9.821 10.806 -5.840 1.00 0.00 H new ATOM 0 HH21 ARG A 12 8.864 11.206 -2.462 1.00 0.00 H new ATOM 0 HH22 ARG A 12 9.066 12.012 -4.021 1.00 0.00 H new ATOM 224 N ILE A 13 11.215 4.108 -5.632 1.00 0.00 N ATOM 225 CA ILE A 13 11.218 3.442 -6.961 1.00 0.00 C ATOM 226 C ILE A 13 10.695 2.014 -6.832 1.00 0.00 C ATOM 227 O ILE A 13 10.160 1.450 -7.766 1.00 0.00 O ATOM 228 CB ILE A 13 12.681 3.464 -7.418 1.00 0.00 C ATOM 229 CG1 ILE A 13 12.761 3.085 -8.896 1.00 0.00 C ATOM 230 CG2 ILE A 13 13.504 2.472 -6.601 1.00 0.00 C ATOM 231 CD1 ILE A 13 12.202 4.224 -9.746 1.00 0.00 C ATOM 0 H ILE A 13 12.133 4.322 -5.243 1.00 0.00 H new ATOM 0 HA ILE A 13 10.572 3.943 -7.682 1.00 0.00 H new ATOM 0 HB ILE A 13 13.080 4.468 -7.271 1.00 0.00 H new ATOM 0 HG12 ILE A 13 13.795 2.883 -9.175 1.00 0.00 H new ATOM 0 HG13 ILE A 13 12.197 2.170 -9.079 1.00 0.00 H new ATOM 0 HG21 ILE A 13 14.541 2.497 -6.935 1.00 0.00 H new ATOM 0 HG22 ILE A 13 13.456 2.742 -5.546 1.00 0.00 H new ATOM 0 HG23 ILE A 13 13.103 1.468 -6.737 1.00 0.00 H new ATOM 0 HD11 ILE A 13 12.259 3.953 -10.800 1.00 0.00 H new ATOM 0 HD12 ILE A 13 11.162 4.405 -9.474 1.00 0.00 H new ATOM 0 HD13 ILE A 13 12.785 5.128 -9.571 1.00 0.00 H new ATOM 243 N ALA A 14 10.837 1.421 -5.688 1.00 0.00 N ATOM 244 CA ALA A 14 10.343 0.036 -5.517 1.00 0.00 C ATOM 245 C ALA A 14 8.901 0.042 -5.038 1.00 0.00 C ATOM 246 O ALA A 14 8.345 -0.997 -4.798 1.00 0.00 O ATOM 247 CB ALA A 14 11.238 -0.607 -4.459 1.00 0.00 C ATOM 0 H ALA A 14 11.273 1.835 -4.864 1.00 0.00 H new ATOM 0 HA ALA A 14 10.374 -0.512 -6.459 1.00 0.00 H new ATOM 0 HB1 ALA A 14 10.920 -1.636 -4.290 1.00 0.00 H new ATOM 0 HB2 ALA A 14 12.272 -0.599 -4.804 1.00 0.00 H new ATOM 0 HB3 ALA A 14 11.162 -0.046 -3.528 1.00 0.00 H new ATOM 253 N VAL A 15 8.286 1.188 -4.889 1.00 0.00 N ATOM 254 CA VAL A 15 6.872 1.205 -4.422 1.00 0.00 C ATOM 255 C VAL A 15 6.056 0.125 -5.152 1.00 0.00 C ATOM 256 O VAL A 15 5.371 -0.657 -4.524 1.00 0.00 O ATOM 257 CB VAL A 15 6.349 2.608 -4.752 1.00 0.00 C ATOM 258 CG1 VAL A 15 4.819 2.605 -4.772 1.00 0.00 C ATOM 259 CG2 VAL A 15 6.836 3.595 -3.689 1.00 0.00 C ATOM 0 H VAL A 15 8.699 2.103 -5.069 1.00 0.00 H new ATOM 0 HA VAL A 15 6.789 0.991 -3.356 1.00 0.00 H new ATOM 0 HB VAL A 15 6.721 2.905 -5.732 1.00 0.00 H new ATOM 0 HG11 VAL A 15 4.456 3.606 -5.007 1.00 0.00 H new ATOM 0 HG12 VAL A 15 4.466 1.904 -5.529 1.00 0.00 H new ATOM 0 HG13 VAL A 15 4.443 2.303 -3.794 1.00 0.00 H new ATOM 0 HG21 VAL A 15 6.465 4.593 -3.922 1.00 0.00 H new ATOM 0 HG22 VAL A 15 6.465 3.289 -2.711 1.00 0.00 H new ATOM 0 HG23 VAL A 15 7.926 3.607 -3.676 1.00 0.00 H new ATOM 269 N PRO A 16 6.146 0.102 -6.457 1.00 0.00 N ATOM 270 CA PRO A 16 5.389 -0.912 -7.224 1.00 0.00 C ATOM 271 C PRO A 16 5.988 -2.300 -6.997 1.00 0.00 C ATOM 272 O PRO A 16 5.282 -3.281 -6.854 1.00 0.00 O ATOM 273 CB PRO A 16 5.544 -0.465 -8.675 1.00 0.00 C ATOM 274 CG PRO A 16 6.797 0.356 -8.701 1.00 0.00 C ATOM 275 CD PRO A 16 6.940 0.983 -7.335 1.00 0.00 C ATOM 0 HA PRO A 16 4.342 -0.985 -6.928 1.00 0.00 H new ATOM 0 HB2 PRO A 16 5.620 -1.321 -9.345 1.00 0.00 H new ATOM 0 HB3 PRO A 16 4.684 0.119 -9.001 1.00 0.00 H new ATOM 0 HG2 PRO A 16 7.661 -0.266 -8.932 1.00 0.00 H new ATOM 0 HG3 PRO A 16 6.740 1.123 -9.474 1.00 0.00 H new ATOM 0 HD2 PRO A 16 7.983 1.025 -7.022 1.00 0.00 H new ATOM 0 HD3 PRO A 16 6.562 2.005 -7.323 1.00 0.00 H new ATOM 283 N VAL A 17 7.282 -2.394 -6.949 1.00 0.00 N ATOM 284 CA VAL A 17 7.909 -3.718 -6.719 1.00 0.00 C ATOM 285 C VAL A 17 7.469 -4.243 -5.354 1.00 0.00 C ATOM 286 O VAL A 17 7.095 -5.384 -5.211 1.00 0.00 O ATOM 287 CB VAL A 17 9.419 -3.463 -6.750 1.00 0.00 C ATOM 288 CG1 VAL A 17 10.166 -4.798 -6.780 1.00 0.00 C ATOM 289 CG2 VAL A 17 9.778 -2.658 -8.003 1.00 0.00 C ATOM 0 H VAL A 17 7.931 -1.615 -7.059 1.00 0.00 H new ATOM 0 HA VAL A 17 7.624 -4.460 -7.464 1.00 0.00 H new ATOM 0 HB VAL A 17 9.706 -2.904 -5.860 1.00 0.00 H new ATOM 0 HG11 VAL A 17 11.240 -4.614 -6.802 1.00 0.00 H new ATOM 0 HG12 VAL A 17 9.915 -5.375 -5.890 1.00 0.00 H new ATOM 0 HG13 VAL A 17 9.876 -5.357 -7.669 1.00 0.00 H new ATOM 0 HG21 VAL A 17 10.853 -2.477 -8.024 1.00 0.00 H new ATOM 0 HG22 VAL A 17 9.487 -3.219 -8.891 1.00 0.00 H new ATOM 0 HG23 VAL A 17 9.250 -1.705 -7.987 1.00 0.00 H new ATOM 299 N VAL A 18 7.503 -3.414 -4.357 1.00 0.00 N ATOM 300 CA VAL A 18 7.083 -3.855 -3.006 1.00 0.00 C ATOM 301 C VAL A 18 5.645 -4.360 -3.063 1.00 0.00 C ATOM 302 O VAL A 18 5.337 -5.431 -2.590 1.00 0.00 O ATOM 303 CB VAL A 18 7.190 -2.600 -2.136 1.00 0.00 C ATOM 304 CG1 VAL A 18 6.775 -2.922 -0.700 1.00 0.00 C ATOM 305 CG2 VAL A 18 8.637 -2.098 -2.139 1.00 0.00 C ATOM 0 H VAL A 18 7.806 -2.442 -4.420 1.00 0.00 H new ATOM 0 HA VAL A 18 7.693 -4.668 -2.612 1.00 0.00 H new ATOM 0 HB VAL A 18 6.530 -1.832 -2.539 1.00 0.00 H new ATOM 0 HG11 VAL A 18 6.854 -2.023 -0.088 1.00 0.00 H new ATOM 0 HG12 VAL A 18 5.745 -3.278 -0.690 1.00 0.00 H new ATOM 0 HG13 VAL A 18 7.430 -3.694 -0.297 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.713 -1.204 -1.520 1.00 0.00 H new ATOM 0 HG22 VAL A 18 9.292 -2.873 -1.740 1.00 0.00 H new ATOM 0 HG23 VAL A 18 8.937 -1.859 -3.159 1.00 0.00 H new ATOM 315 N SER A 19 4.766 -3.603 -3.638 1.00 0.00 N ATOM 316 CA SER A 19 3.352 -4.048 -3.718 1.00 0.00 C ATOM 317 C SER A 19 3.247 -5.403 -4.426 1.00 0.00 C ATOM 318 O SER A 19 2.308 -6.142 -4.220 1.00 0.00 O ATOM 319 CB SER A 19 2.655 -2.961 -4.528 1.00 0.00 C ATOM 320 OG SER A 19 2.985 -1.688 -3.979 1.00 0.00 O ATOM 0 H SER A 19 4.962 -2.694 -4.057 1.00 0.00 H new ATOM 0 HA SER A 19 2.905 -4.183 -2.733 1.00 0.00 H new ATOM 0 HB2 SER A 19 2.965 -3.012 -5.572 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.576 -3.111 -4.508 1.00 0.00 H new ATOM 0 HG SER A 19 3.687 -1.271 -4.520 1.00 0.00 H new ATOM 326 N THR A 20 4.180 -5.733 -5.268 1.00 0.00 N ATOM 327 CA THR A 20 4.091 -7.032 -5.978 1.00 0.00 C ATOM 328 C THR A 20 5.078 -8.061 -5.397 1.00 0.00 C ATOM 329 O THR A 20 4.970 -9.243 -5.661 1.00 0.00 O ATOM 330 CB THR A 20 4.447 -6.680 -7.421 1.00 0.00 C ATOM 331 OG1 THR A 20 3.990 -5.359 -7.706 1.00 0.00 O ATOM 332 CG2 THR A 20 3.776 -7.673 -8.374 1.00 0.00 C ATOM 0 H THR A 20 4.995 -5.163 -5.494 1.00 0.00 H new ATOM 0 HA THR A 20 3.108 -7.493 -5.885 1.00 0.00 H new ATOM 0 HB THR A 20 5.528 -6.731 -7.555 1.00 0.00 H new ATOM 0 HG1 THR A 20 4.690 -4.714 -7.475 1.00 0.00 H new ATOM 0 HG21 THR A 20 4.032 -7.419 -9.403 1.00 0.00 H new ATOM 0 HG22 THR A 20 4.123 -8.682 -8.152 1.00 0.00 H new ATOM 0 HG23 THR A 20 2.695 -7.625 -8.247 1.00 0.00 H new ATOM 340 N LEU A 21 6.044 -7.638 -4.631 1.00 0.00 N ATOM 341 CA LEU A 21 7.022 -8.617 -4.076 1.00 0.00 C ATOM 342 C LEU A 21 6.815 -8.802 -2.575 1.00 0.00 C ATOM 343 O LEU A 21 7.123 -9.838 -2.025 1.00 0.00 O ATOM 344 CB LEU A 21 8.404 -8.011 -4.335 1.00 0.00 C ATOM 345 CG LEU A 21 8.959 -8.528 -5.667 1.00 0.00 C ATOM 346 CD1 LEU A 21 9.055 -10.055 -5.630 1.00 0.00 C ATOM 347 CD2 LEU A 21 8.035 -8.105 -6.814 1.00 0.00 C ATOM 0 H LEU A 21 6.199 -6.665 -4.366 1.00 0.00 H new ATOM 0 HA LEU A 21 6.905 -9.596 -4.541 1.00 0.00 H new ATOM 0 HB2 LEU A 21 8.335 -6.923 -4.357 1.00 0.00 H new ATOM 0 HB3 LEU A 21 9.083 -8.271 -3.523 1.00 0.00 H new ATOM 0 HG LEU A 21 9.951 -8.105 -5.826 1.00 0.00 H new ATOM 0 HD11 LEU A 21 9.450 -10.418 -6.579 1.00 0.00 H new ATOM 0 HD12 LEU A 21 9.719 -10.358 -4.821 1.00 0.00 H new ATOM 0 HD13 LEU A 21 8.064 -10.478 -5.464 1.00 0.00 H new ATOM 0 HD21 LEU A 21 8.434 -8.475 -7.758 1.00 0.00 H new ATOM 0 HD22 LEU A 21 7.041 -8.521 -6.653 1.00 0.00 H new ATOM 0 HD23 LEU A 21 7.972 -7.017 -6.848 1.00 0.00 H new ATOM 359 N PHE A 22 6.315 -7.812 -1.900 1.00 0.00 N ATOM 360 CA PHE A 22 6.115 -7.955 -0.439 1.00 0.00 C ATOM 361 C PHE A 22 4.789 -8.646 -0.171 1.00 0.00 C ATOM 362 O PHE A 22 3.737 -8.090 -0.408 1.00 0.00 O ATOM 363 CB PHE A 22 6.093 -6.537 0.129 1.00 0.00 C ATOM 364 CG PHE A 22 7.505 -6.092 0.430 1.00 0.00 C ATOM 365 CD1 PHE A 22 8.459 -6.045 -0.595 1.00 0.00 C ATOM 366 CD2 PHE A 22 7.862 -5.728 1.735 1.00 0.00 C ATOM 367 CE1 PHE A 22 9.767 -5.634 -0.315 1.00 0.00 C ATOM 368 CE2 PHE A 22 9.170 -5.318 2.013 1.00 0.00 C ATOM 369 CZ PHE A 22 10.123 -5.271 0.989 1.00 0.00 C ATOM 0 H PHE A 22 6.037 -6.914 -2.295 1.00 0.00 H new ATOM 0 HA PHE A 22 6.903 -8.552 0.020 1.00 0.00 H new ATOM 0 HB2 PHE A 22 5.630 -5.855 -0.584 1.00 0.00 H new ATOM 0 HB3 PHE A 22 5.490 -6.507 1.036 1.00 0.00 H new ATOM 0 HD1 PHE A 22 8.185 -6.326 -1.601 1.00 0.00 H new ATOM 0 HD2 PHE A 22 7.128 -5.764 2.526 1.00 0.00 H new ATOM 0 HE1 PHE A 22 10.502 -5.597 -1.105 1.00 0.00 H new ATOM 0 HE2 PHE A 22 9.445 -5.037 3.019 1.00 0.00 H new ATOM 0 HZ PHE A 22 11.133 -4.955 1.205 1.00 0.00 H new ATOM 379 N PRO A 23 4.891 -9.832 0.342 1.00 0.00 N ATOM 380 CA PRO A 23 3.690 -10.629 0.677 1.00 0.00 C ATOM 381 C PRO A 23 2.806 -9.961 1.749 1.00 0.00 C ATOM 382 O PRO A 23 1.622 -10.206 1.765 1.00 0.00 O ATOM 383 CB PRO A 23 4.266 -11.962 1.160 1.00 0.00 C ATOM 384 CG PRO A 23 5.661 -11.642 1.588 1.00 0.00 C ATOM 385 CD PRO A 23 6.129 -10.546 0.664 1.00 0.00 C ATOM 0 HA PRO A 23 3.021 -10.739 -0.177 1.00 0.00 H new ATOM 0 HB2 PRO A 23 3.682 -12.369 1.986 1.00 0.00 H new ATOM 0 HB3 PRO A 23 4.257 -12.708 0.365 1.00 0.00 H new ATOM 0 HG2 PRO A 23 5.687 -11.315 2.628 1.00 0.00 H new ATOM 0 HG3 PRO A 23 6.304 -12.519 1.513 1.00 0.00 H new ATOM 0 HD2 PRO A 23 6.856 -9.894 1.148 1.00 0.00 H new ATOM 0 HD3 PRO A 23 6.606 -10.948 -0.229 1.00 0.00 H new ATOM 393 N PRO A 24 3.364 -9.141 2.617 1.00 0.00 N ATOM 394 CA PRO A 24 2.518 -8.494 3.639 1.00 0.00 C ATOM 395 C PRO A 24 1.824 -7.258 3.058 1.00 0.00 C ATOM 396 O PRO A 24 0.903 -6.728 3.641 1.00 0.00 O ATOM 397 CB PRO A 24 3.504 -8.094 4.731 1.00 0.00 C ATOM 398 CG PRO A 24 4.833 -7.963 4.049 1.00 0.00 C ATOM 399 CD PRO A 24 4.773 -8.742 2.754 1.00 0.00 C ATOM 0 HA PRO A 24 1.725 -9.146 4.006 1.00 0.00 H new ATOM 0 HB2 PRO A 24 3.210 -7.155 5.199 1.00 0.00 H new ATOM 0 HB3 PRO A 24 3.541 -8.845 5.520 1.00 0.00 H new ATOM 0 HG2 PRO A 24 5.059 -6.915 3.853 1.00 0.00 H new ATOM 0 HG3 PRO A 24 5.629 -8.347 4.688 1.00 0.00 H new ATOM 0 HD2 PRO A 24 5.094 -8.131 1.910 1.00 0.00 H new ATOM 0 HD3 PRO A 24 5.429 -9.612 2.786 1.00 0.00 H new ATOM 407 N ALA A 25 2.256 -6.788 1.918 1.00 0.00 N ATOM 408 CA ALA A 25 1.608 -5.582 1.326 1.00 0.00 C ATOM 409 C ALA A 25 0.780 -5.964 0.105 1.00 0.00 C ATOM 410 O ALA A 25 -0.097 -5.235 -0.304 1.00 0.00 O ATOM 411 CB ALA A 25 2.755 -4.660 0.913 1.00 0.00 C ATOM 0 H ALA A 25 3.023 -7.183 1.375 1.00 0.00 H new ATOM 0 HA ALA A 25 0.933 -5.102 2.035 1.00 0.00 H new ATOM 0 HB1 ALA A 25 2.349 -3.751 0.469 1.00 0.00 H new ATOM 0 HB2 ALA A 25 3.348 -4.402 1.790 1.00 0.00 H new ATOM 0 HB3 ALA A 25 3.387 -5.169 0.185 1.00 0.00 H new ATOM 417 N ALA A 26 1.041 -7.094 -0.487 1.00 0.00 N ATOM 418 CA ALA A 26 0.249 -7.484 -1.683 1.00 0.00 C ATOM 419 C ALA A 26 -0.940 -8.414 -1.353 1.00 0.00 C ATOM 420 O ALA A 26 -1.615 -8.841 -2.265 1.00 0.00 O ATOM 421 CB ALA A 26 1.234 -8.216 -2.590 1.00 0.00 C ATOM 0 H ALA A 26 1.760 -7.758 -0.199 1.00 0.00 H new ATOM 0 HA ALA A 26 -0.193 -6.599 -2.141 1.00 0.00 H new ATOM 0 HB1 ALA A 26 0.723 -8.537 -3.498 1.00 0.00 H new ATOM 0 HB2 ALA A 26 2.054 -7.547 -2.852 1.00 0.00 H new ATOM 0 HB3 ALA A 26 1.630 -9.088 -2.069 1.00 0.00 H new ATOM 427 N PRO A 27 -1.200 -8.720 -0.096 1.00 0.00 N ATOM 428 CA PRO A 27 -2.341 -9.606 0.197 1.00 0.00 C ATOM 429 C PRO A 27 -3.636 -8.821 0.054 1.00 0.00 C ATOM 430 O PRO A 27 -4.682 -9.368 -0.230 1.00 0.00 O ATOM 431 CB PRO A 27 -2.117 -10.048 1.637 1.00 0.00 C ATOM 432 CG PRO A 27 -1.273 -8.979 2.252 1.00 0.00 C ATOM 433 CD PRO A 27 -0.515 -8.300 1.137 1.00 0.00 C ATOM 0 HA PRO A 27 -2.413 -10.460 -0.477 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -3.063 -10.155 2.167 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -1.617 -11.016 1.678 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -1.894 -8.260 2.786 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -0.583 -9.407 2.979 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -0.533 -7.216 1.250 1.00 0.00 H new ATOM 0 HD3 PRO A 27 0.532 -8.602 1.130 1.00 0.00 H new ATOM 441 N LEU A 28 -3.582 -7.534 0.239 1.00 0.00 N ATOM 442 CA LEU A 28 -4.823 -6.741 0.096 1.00 0.00 C ATOM 443 C LEU A 28 -5.262 -6.777 -1.365 1.00 0.00 C ATOM 444 O LEU A 28 -6.437 -6.696 -1.667 1.00 0.00 O ATOM 445 CB LEU A 28 -4.488 -5.322 0.628 1.00 0.00 C ATOM 446 CG LEU A 28 -4.082 -4.323 -0.479 1.00 0.00 C ATOM 447 CD1 LEU A 28 -2.874 -4.833 -1.266 1.00 0.00 C ATOM 448 CD2 LEU A 28 -5.256 -4.068 -1.433 1.00 0.00 C ATOM 0 H LEU A 28 -2.743 -7.006 0.480 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.666 -7.131 0.666 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.355 -4.929 1.160 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.677 -5.397 1.352 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.808 -3.386 0.005 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.611 -4.110 -2.038 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.029 -4.966 -0.590 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.120 -5.787 -1.732 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.951 -3.362 -2.205 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.557 -5.007 -1.898 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -6.095 -3.654 -0.874 1.00 0.00 H new ATOM 460 N ALA A 29 -4.343 -6.953 -2.276 1.00 0.00 N ATOM 461 CA ALA A 29 -4.745 -7.047 -3.701 1.00 0.00 C ATOM 462 C ALA A 29 -5.552 -8.321 -3.852 1.00 0.00 C ATOM 463 O ALA A 29 -6.488 -8.399 -4.618 1.00 0.00 O ATOM 464 CB ALA A 29 -3.445 -7.134 -4.501 1.00 0.00 C ATOM 0 H ALA A 29 -3.343 -7.035 -2.094 1.00 0.00 H new ATOM 0 HA ALA A 29 -5.342 -6.202 -4.043 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -3.676 -7.206 -5.564 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -2.846 -6.242 -4.319 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -2.885 -8.017 -4.191 1.00 0.00 H new ATOM 470 N HIS A 30 -5.195 -9.317 -3.090 1.00 0.00 N ATOM 471 CA HIS A 30 -5.934 -10.597 -3.136 1.00 0.00 C ATOM 472 C HIS A 30 -7.388 -10.326 -2.800 1.00 0.00 C ATOM 473 O HIS A 30 -8.276 -10.631 -3.564 1.00 0.00 O ATOM 474 CB HIS A 30 -5.305 -11.458 -2.045 1.00 0.00 C ATOM 475 CG HIS A 30 -5.146 -12.863 -2.549 1.00 0.00 C ATOM 476 ND1 HIS A 30 -3.971 -13.314 -3.135 1.00 0.00 N ATOM 477 CD2 HIS A 30 -6.008 -13.930 -2.565 1.00 0.00 C ATOM 478 CE1 HIS A 30 -4.159 -14.601 -3.477 1.00 0.00 C ATOM 479 NE2 HIS A 30 -5.384 -15.027 -3.152 1.00 0.00 N ATOM 0 H HIS A 30 -4.415 -9.293 -2.433 1.00 0.00 H new ATOM 0 HA HIS A 30 -5.887 -11.081 -4.112 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -4.335 -11.051 -1.759 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -5.931 -11.449 -1.153 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -7.017 -13.920 -2.181 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -3.411 -15.216 -3.956 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -5.777 -15.956 -3.302 1.00 0.00 H new ATOM 487 N ALA A 31 -7.628 -9.748 -1.654 1.00 0.00 N ATOM 488 CA ALA A 31 -9.027 -9.446 -1.245 1.00 0.00 C ATOM 489 C ALA A 31 -9.775 -8.794 -2.401 1.00 0.00 C ATOM 490 O ALA A 31 -10.907 -9.125 -2.688 1.00 0.00 O ATOM 491 CB ALA A 31 -8.914 -8.474 -0.072 1.00 0.00 C ATOM 0 H ALA A 31 -6.912 -9.472 -0.982 1.00 0.00 H new ATOM 0 HA ALA A 31 -9.574 -10.347 -0.967 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -9.912 -8.210 0.279 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -8.357 -8.945 0.738 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -8.392 -7.573 -0.395 1.00 0.00 H new ATOM 497 N ILE A 32 -9.150 -7.875 -3.074 1.00 0.00 N ATOM 498 CA ILE A 32 -9.834 -7.221 -4.219 1.00 0.00 C ATOM 499 C ILE A 32 -10.137 -8.283 -5.273 1.00 0.00 C ATOM 500 O ILE A 32 -11.219 -8.341 -5.826 1.00 0.00 O ATOM 501 CB ILE A 32 -8.845 -6.183 -4.757 1.00 0.00 C ATOM 502 CG1 ILE A 32 -8.303 -5.338 -3.602 1.00 0.00 C ATOM 503 CG2 ILE A 32 -9.550 -5.262 -5.755 1.00 0.00 C ATOM 504 CD1 ILE A 32 -8.481 -3.856 -3.932 1.00 0.00 C ATOM 0 H ILE A 32 -8.202 -7.550 -2.884 1.00 0.00 H new ATOM 0 HA ILE A 32 -10.774 -6.747 -3.938 1.00 0.00 H new ATOM 0 HB ILE A 32 -8.024 -6.702 -5.252 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -8.829 -5.583 -2.679 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -7.249 -5.561 -3.436 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -8.841 -4.526 -6.134 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -9.938 -5.853 -6.585 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -10.374 -4.750 -5.258 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -8.096 -3.252 -3.111 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -7.935 -3.618 -4.845 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -9.540 -3.640 -4.076 1.00 0.00 H new ATOM 516 N GLY A 33 -9.195 -9.133 -5.543 1.00 0.00 N ATOM 517 CA GLY A 33 -9.430 -10.198 -6.545 1.00 0.00 C ATOM 518 C GLY A 33 -10.496 -11.149 -6.011 1.00 0.00 C ATOM 519 O GLY A 33 -11.349 -11.611 -6.742 1.00 0.00 O ATOM 0 H GLY A 33 -8.270 -9.136 -5.112 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -9.753 -9.762 -7.490 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -8.506 -10.740 -6.743 1.00 0.00 H new ATOM 523 N GLU A 34 -10.462 -11.441 -4.740 1.00 0.00 N ATOM 524 CA GLU A 34 -11.481 -12.361 -4.161 1.00 0.00 C ATOM 525 C GLU A 34 -12.885 -11.824 -4.425 1.00 0.00 C ATOM 526 O GLU A 34 -13.844 -12.560 -4.434 1.00 0.00 O ATOM 527 CB GLU A 34 -11.208 -12.387 -2.657 1.00 0.00 C ATOM 528 CG GLU A 34 -9.826 -12.979 -2.385 1.00 0.00 C ATOM 529 CD GLU A 34 -9.476 -12.746 -0.919 1.00 0.00 C ATOM 530 OE1 GLU A 34 -8.308 -12.842 -0.584 1.00 0.00 O ATOM 531 OE2 GLU A 34 -10.386 -12.466 -0.156 1.00 0.00 O ATOM 0 H GLU A 34 -9.774 -11.083 -4.078 1.00 0.00 H new ATOM 0 HA GLU A 34 -11.421 -13.356 -4.602 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -11.266 -11.377 -2.251 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -11.971 -12.978 -2.151 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -9.820 -14.045 -2.610 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -9.081 -12.513 -3.030 1.00 0.00 H new ATOM 539 N GLY A 35 -13.023 -10.550 -4.630 1.00 0.00 N ATOM 540 CA GLY A 35 -14.375 -9.995 -4.886 1.00 0.00 C ATOM 541 C GLY A 35 -15.003 -10.726 -6.071 1.00 0.00 C ATOM 542 O GLY A 35 -16.148 -11.134 -6.023 1.00 0.00 O ATOM 0 H GLY A 35 -12.262 -9.870 -4.632 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -15.001 -10.108 -4.001 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -14.309 -8.927 -5.096 1.00 0.00 H new ATOM 546 N VAL A 36 -14.271 -10.905 -7.133 1.00 0.00 N ATOM 547 CA VAL A 36 -14.852 -11.616 -8.297 1.00 0.00 C ATOM 548 C VAL A 36 -15.079 -13.072 -7.915 1.00 0.00 C ATOM 549 O VAL A 36 -16.092 -13.664 -8.241 1.00 0.00 O ATOM 550 CB VAL A 36 -13.818 -11.468 -9.426 1.00 0.00 C ATOM 551 CG1 VAL A 36 -12.761 -12.573 -9.348 1.00 0.00 C ATOM 552 CG2 VAL A 36 -14.529 -11.554 -10.773 1.00 0.00 C ATOM 0 H VAL A 36 -13.306 -10.593 -7.243 1.00 0.00 H new ATOM 0 HA VAL A 36 -15.815 -11.216 -8.615 1.00 0.00 H new ATOM 0 HB VAL A 36 -13.323 -10.503 -9.318 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -12.042 -12.446 -10.157 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -12.244 -12.515 -8.390 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -13.244 -13.546 -9.441 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -13.800 -11.450 -11.577 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -15.029 -12.519 -10.860 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -15.267 -10.755 -10.847 1.00 0.00 H new ATOM 562 N ASP A 37 -14.149 -13.645 -7.213 1.00 0.00 N ATOM 563 CA ASP A 37 -14.309 -15.060 -6.788 1.00 0.00 C ATOM 564 C ASP A 37 -15.558 -15.180 -5.937 1.00 0.00 C ATOM 565 O ASP A 37 -16.297 -16.140 -6.031 1.00 0.00 O ATOM 566 CB ASP A 37 -13.086 -15.395 -5.941 1.00 0.00 C ATOM 567 CG ASP A 37 -13.468 -16.491 -4.943 1.00 0.00 C ATOM 568 OD1 ASP A 37 -13.410 -16.225 -3.754 1.00 0.00 O ATOM 569 OD2 ASP A 37 -13.813 -17.575 -5.385 1.00 0.00 O ATOM 0 H ASP A 37 -13.283 -13.196 -6.914 1.00 0.00 H new ATOM 0 HA ASP A 37 -14.397 -15.732 -7.642 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -12.266 -15.731 -6.576 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -12.737 -14.508 -5.413 1.00 0.00 H new ATOM 575 N TYR A 38 -15.803 -14.207 -5.109 1.00 0.00 N ATOM 576 CA TYR A 38 -17.010 -14.258 -4.252 1.00 0.00 C ATOM 577 C TYR A 38 -18.233 -14.421 -5.137 1.00 0.00 C ATOM 578 O TYR A 38 -19.001 -15.346 -4.985 1.00 0.00 O ATOM 579 CB TYR A 38 -17.059 -12.919 -3.514 1.00 0.00 C ATOM 580 CG TYR A 38 -18.486 -12.616 -3.124 1.00 0.00 C ATOM 581 CD1 TYR A 38 -19.099 -13.345 -2.098 1.00 0.00 C ATOM 582 CD2 TYR A 38 -19.199 -11.614 -3.793 1.00 0.00 C ATOM 583 CE1 TYR A 38 -20.422 -13.071 -1.741 1.00 0.00 C ATOM 584 CE2 TYR A 38 -20.522 -11.340 -3.436 1.00 0.00 C ATOM 585 CZ TYR A 38 -21.136 -12.069 -2.410 1.00 0.00 C ATOM 586 OH TYR A 38 -22.442 -11.801 -2.060 1.00 0.00 O ATOM 0 H TYR A 38 -15.218 -13.380 -4.990 1.00 0.00 H new ATOM 0 HA TYR A 38 -16.987 -15.090 -3.548 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -16.427 -12.957 -2.626 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -16.667 -12.125 -4.150 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -18.550 -14.119 -1.583 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -18.726 -11.053 -4.585 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -20.894 -13.632 -0.948 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -21.071 -10.566 -3.951 1.00 0.00 H new ATOM 0 HH TYR A 38 -22.970 -12.625 -2.111 1.00 0.00 H new ATOM 596 N LEU A 39 -18.411 -13.537 -6.073 1.00 0.00 N ATOM 597 CA LEU A 39 -19.585 -13.653 -6.977 1.00 0.00 C ATOM 598 C LEU A 39 -19.557 -15.009 -7.671 1.00 0.00 C ATOM 599 O LEU A 39 -20.577 -15.635 -7.883 1.00 0.00 O ATOM 600 CB LEU A 39 -19.433 -12.529 -7.998 1.00 0.00 C ATOM 601 CG LEU A 39 -20.099 -11.262 -7.457 1.00 0.00 C ATOM 602 CD1 LEU A 39 -19.037 -10.190 -7.213 1.00 0.00 C ATOM 603 CD2 LEU A 39 -21.119 -10.745 -8.473 1.00 0.00 C ATOM 0 H LEU A 39 -17.798 -12.742 -6.252 1.00 0.00 H new ATOM 0 HA LEU A 39 -20.530 -13.574 -6.440 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -18.378 -12.343 -8.197 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -19.889 -12.818 -8.945 1.00 0.00 H new ATOM 0 HG LEU A 39 -20.605 -11.493 -6.520 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -19.512 -9.288 -6.828 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -18.311 -10.556 -6.487 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -18.529 -9.961 -8.150 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -21.593 -9.843 -8.086 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -20.614 -10.516 -9.411 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -21.878 -11.507 -8.646 1.00 0.00 H new ATOM 615 N LEU A 40 -18.393 -15.469 -8.025 1.00 0.00 N ATOM 616 CA LEU A 40 -18.293 -16.788 -8.702 1.00 0.00 C ATOM 617 C LEU A 40 -18.758 -17.892 -7.755 1.00 0.00 C ATOM 618 O LEU A 40 -19.175 -18.949 -8.183 1.00 0.00 O ATOM 619 CB LEU A 40 -16.813 -16.968 -9.040 1.00 0.00 C ATOM 620 CG LEU A 40 -16.662 -17.296 -10.530 1.00 0.00 C ATOM 621 CD1 LEU A 40 -17.310 -18.651 -10.824 1.00 0.00 C ATOM 622 CD2 LEU A 40 -17.350 -16.211 -11.365 1.00 0.00 C ATOM 0 H LEU A 40 -17.506 -14.989 -7.875 1.00 0.00 H new ATOM 0 HA LEU A 40 -18.916 -16.837 -9.595 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -16.262 -16.059 -8.800 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -16.386 -17.769 -8.436 1.00 0.00 H new ATOM 0 HG LEU A 40 -15.603 -17.336 -10.786 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -17.202 -18.884 -11.883 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -16.821 -19.424 -10.231 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -18.369 -18.612 -10.567 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -17.243 -16.444 -12.424 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -18.408 -16.170 -11.108 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -16.889 -15.245 -11.158 1.00 0.00 H new ATOM 634 N GLY A 41 -18.693 -17.668 -6.477 1.00 0.00 N ATOM 635 CA GLY A 41 -19.136 -18.713 -5.521 1.00 0.00 C ATOM 636 C GLY A 41 -20.658 -18.684 -5.424 1.00 0.00 C ATOM 637 O GLY A 41 -21.214 -18.530 -4.357 1.00 0.00 O ATOM 0 H GLY A 41 -18.352 -16.806 -6.052 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -18.799 -19.695 -5.853 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -18.693 -18.539 -4.541 1.00 0.00 H new ATOM 641 N ASP A 42 -21.326 -18.836 -6.533 1.00 0.00 N ATOM 642 CA ASP A 42 -22.820 -18.822 -6.542 1.00 0.00 C ATOM 643 C ASP A 42 -23.354 -17.562 -5.869 1.00 0.00 C ATOM 644 O ASP A 42 -24.433 -17.559 -5.309 1.00 0.00 O ATOM 645 CB ASP A 42 -23.262 -20.061 -5.765 1.00 0.00 C ATOM 646 CG ASP A 42 -24.725 -20.361 -6.093 1.00 0.00 C ATOM 647 OD1 ASP A 42 -24.969 -20.919 -7.152 1.00 0.00 O ATOM 648 OD2 ASP A 42 -25.577 -20.026 -5.287 1.00 0.00 O ATOM 0 H ASP A 42 -20.896 -18.971 -7.448 1.00 0.00 H new ATOM 0 HA ASP A 42 -23.205 -18.828 -7.562 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -22.635 -20.913 -6.028 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -23.143 -19.896 -4.694 1.00 0.00 H new ATOM 654 N GLU A 43 -22.630 -16.484 -5.930 1.00 0.00 N ATOM 655 CA GLU A 43 -23.124 -15.230 -5.304 1.00 0.00 C ATOM 656 C GLU A 43 -23.313 -14.171 -6.381 1.00 0.00 C ATOM 657 O GLU A 43 -22.825 -13.065 -6.273 1.00 0.00 O ATOM 658 CB GLU A 43 -22.037 -14.803 -4.319 1.00 0.00 C ATOM 659 CG GLU A 43 -22.025 -15.758 -3.125 1.00 0.00 C ATOM 660 CD GLU A 43 -22.801 -15.123 -1.974 1.00 0.00 C ATOM 661 OE1 GLU A 43 -22.511 -15.449 -0.836 1.00 0.00 O ATOM 662 OE2 GLU A 43 -23.667 -14.306 -2.250 1.00 0.00 O ATOM 0 H GLU A 43 -21.720 -16.416 -6.385 1.00 0.00 H new ATOM 0 HA GLU A 43 -24.081 -15.367 -4.800 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -21.064 -14.807 -4.811 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -22.219 -13.783 -3.980 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -22.474 -16.712 -3.401 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -21.000 -15.965 -2.819 1.00 0.00 H new ATOM 670 N ALA A 44 -24.016 -14.498 -7.423 1.00 0.00 N ATOM 671 CA ALA A 44 -24.238 -13.508 -8.507 1.00 0.00 C ATOM 672 C ALA A 44 -25.660 -13.648 -9.024 1.00 0.00 C ATOM 673 O ALA A 44 -26.387 -14.530 -8.617 1.00 0.00 O ATOM 674 CB ALA A 44 -23.240 -13.872 -9.608 1.00 0.00 C ATOM 0 H ALA A 44 -24.448 -15.410 -7.572 1.00 0.00 H new ATOM 0 HA ALA A 44 -24.100 -12.481 -8.167 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -23.350 -13.179 -10.442 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -22.225 -13.809 -9.215 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -23.433 -14.888 -9.953 1.00 0.00 H new ATOM 680 N GLN A 45 -26.062 -12.800 -9.922 1.00 0.00 N ATOM 681 CA GLN A 45 -27.439 -12.899 -10.472 1.00 0.00 C ATOM 682 C GLN A 45 -27.399 -12.657 -11.976 1.00 0.00 C ATOM 683 O GLN A 45 -28.340 -12.152 -12.556 1.00 0.00 O ATOM 684 CB GLN A 45 -28.249 -11.801 -9.774 1.00 0.00 C ATOM 685 CG GLN A 45 -27.421 -10.519 -9.675 1.00 0.00 C ATOM 686 CD GLN A 45 -26.655 -10.510 -8.351 1.00 0.00 C ATOM 687 OE1 GLN A 45 -25.444 -10.416 -8.342 1.00 0.00 O ATOM 688 NE2 GLN A 45 -27.311 -10.613 -7.227 1.00 0.00 N ATOM 0 H GLN A 45 -25.496 -12.040 -10.301 1.00 0.00 H new ATOM 0 HA GLN A 45 -27.881 -13.881 -10.304 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -29.167 -11.608 -10.328 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -28.542 -12.132 -8.778 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -26.725 -10.457 -10.511 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -28.072 -9.647 -9.737 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -28.328 -10.692 -7.235 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -26.807 -10.615 -6.340 1.00 0.00 H new ATOM 697 N ALA A 46 -26.314 -13.012 -12.605 1.00 0.00 N ATOM 698 CA ALA A 46 -26.184 -12.814 -14.069 1.00 0.00 C ATOM 699 C ALA A 46 -24.910 -13.498 -14.526 1.00 0.00 C ATOM 700 O ALA A 46 -24.218 -14.016 -13.667 1.00 0.00 O ATOM 701 CB ALA A 46 -26.072 -11.305 -14.284 1.00 0.00 C ATOM 702 OXT ALA A 46 -24.640 -13.482 -15.710 1.00 0.00 O ATOM 0 H ALA A 46 -25.502 -13.437 -12.157 1.00 0.00 H new ATOM 0 HA ALA A 46 -27.027 -13.225 -14.625 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -25.973 -11.096 -15.349 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -26.967 -10.815 -13.899 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -25.196 -10.926 -13.757 1.00 0.00 H new TER 708 ALA A 46