USER MOD reduce.3.24.130724 H: found=0, std=0, add=298, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 298 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 38 SER OG : rot 180:sc= 0 USER MOD Single : A 47 THR OG1 : rot -137:sc= 0.0418 USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 55 ASN : amide:sc= -12! C(o=-12!,f=-23!) USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 61 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 72 HIS : no HE2:sc= -2.08! C(o=-2.1!,f=-3.8!) USER MOD ----------------------------------------------------------------- ATOM 8 N SER A 38 -8.469 -8.350 5.635 1.00 0.00 N ATOM 9 CA SER A 38 -7.268 -8.502 6.439 1.00 0.00 C ATOM 10 C SER A 38 -6.044 -8.637 5.531 1.00 0.00 C ATOM 11 O SER A 38 -5.125 -7.822 5.597 1.00 0.00 O ATOM 12 CB SER A 38 -7.376 -9.713 7.368 1.00 0.00 C ATOM 13 OG SER A 38 -6.713 -9.494 8.610 1.00 0.00 O ATOM 0 HA SER A 38 -7.157 -7.612 7.058 1.00 0.00 H new ATOM 0 HB2 SER A 38 -8.427 -9.936 7.552 1.00 0.00 H new ATOM 0 HB3 SER A 38 -6.947 -10.586 6.877 1.00 0.00 H new ATOM 0 HG SER A 38 -6.806 -10.289 9.175 1.00 0.00 H new ATOM 19 N ILE A 39 -6.071 -9.673 4.705 1.00 0.00 N ATOM 20 CA ILE A 39 -4.975 -9.925 3.785 1.00 0.00 C ATOM 21 C ILE A 39 -4.817 -8.728 2.846 1.00 0.00 C ATOM 22 O ILE A 39 -3.727 -8.473 2.337 1.00 0.00 O ATOM 23 CB ILE A 39 -5.182 -11.255 3.058 1.00 0.00 C ATOM 24 CG1 ILE A 39 -5.338 -12.406 4.053 1.00 0.00 C ATOM 25 CG2 ILE A 39 -4.055 -11.513 2.055 1.00 0.00 C ATOM 26 CD1 ILE A 39 -5.950 -13.636 3.378 1.00 0.00 C ATOM 0 H ILE A 39 -6.835 -10.347 4.654 1.00 0.00 H new ATOM 0 HA ILE A 39 -4.036 -10.028 4.329 1.00 0.00 H new ATOM 0 HB ILE A 39 -6.110 -11.193 2.490 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -4.365 -12.663 4.472 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -5.970 -12.090 4.883 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -4.226 -12.465 1.552 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -4.034 -10.711 1.317 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -3.101 -11.547 2.581 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -6.050 -14.440 4.108 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -6.933 -13.382 2.981 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -5.304 -13.964 2.564 1.00 0.00 H new ATOM 38 N ASP A 40 -5.922 -8.026 2.644 1.00 0.00 N ATOM 39 CA ASP A 40 -5.920 -6.861 1.774 1.00 0.00 C ATOM 40 C ASP A 40 -5.101 -5.746 2.425 1.00 0.00 C ATOM 41 O ASP A 40 -4.215 -5.171 1.793 1.00 0.00 O ATOM 42 CB ASP A 40 -7.340 -6.337 1.552 1.00 0.00 C ATOM 43 CG ASP A 40 -8.042 -6.878 0.305 1.00 0.00 C ATOM 44 OD1 ASP A 40 -8.062 -8.119 0.159 1.00 0.00 O ATOM 45 OD2 ASP A 40 -8.543 -6.038 -0.473 1.00 0.00 O ATOM 0 H ASP A 40 -6.825 -8.241 3.067 1.00 0.00 H new ATOM 0 HA ASP A 40 -5.491 -7.156 0.816 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -7.943 -6.584 2.426 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -7.304 -5.250 1.487 1.00 0.00 H new ATOM 50 N ARG A 41 -5.424 -5.472 3.680 1.00 0.00 N ATOM 51 CA ARG A 41 -4.729 -4.435 4.424 1.00 0.00 C ATOM 52 C ARG A 41 -3.478 -5.009 5.091 1.00 0.00 C ATOM 53 O ARG A 41 -2.825 -4.330 5.883 1.00 0.00 O ATOM 54 CB ARG A 41 -5.635 -3.823 5.494 1.00 0.00 C ATOM 55 CG ARG A 41 -5.980 -4.852 6.574 1.00 0.00 C ATOM 56 CD ARG A 41 -5.976 -4.211 7.963 1.00 0.00 C ATOM 57 NE ARG A 41 -7.293 -4.398 8.611 1.00 0.00 N ATOM 58 CZ ARG A 41 -7.646 -5.498 9.290 1.00 0.00 C ATOM 59 NH1 ARG A 41 -6.783 -6.515 9.414 1.00 0.00 N ATOM 60 NH2 ARG A 41 -8.863 -5.581 9.844 1.00 0.00 N ATOM 0 H ARG A 41 -6.159 -5.951 4.201 1.00 0.00 H new ATOM 0 HA ARG A 41 -4.443 -3.655 3.718 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -5.139 -2.966 5.949 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -6.551 -3.454 5.033 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -6.961 -5.283 6.371 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -5.260 -5.670 6.545 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -5.193 -4.657 8.576 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -5.749 -3.148 7.881 1.00 0.00 H new ATOM 0 HE ARG A 41 -7.974 -3.643 8.536 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -5.857 -6.452 8.992 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -7.052 -7.352 9.931 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -9.521 -4.807 9.749 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -9.132 -6.418 10.361 1.00 0.00 H new ATOM 74 N LEU A 42 -3.181 -6.254 4.748 1.00 0.00 N ATOM 75 CA LEU A 42 -2.019 -6.927 5.304 1.00 0.00 C ATOM 76 C LEU A 42 -0.752 -6.367 4.655 1.00 0.00 C ATOM 77 O LEU A 42 0.277 -6.226 5.314 1.00 0.00 O ATOM 78 CB LEU A 42 -2.162 -8.444 5.166 1.00 0.00 C ATOM 79 CG LEU A 42 -1.071 -9.283 5.835 1.00 0.00 C ATOM 80 CD1 LEU A 42 -0.592 -8.628 7.131 1.00 0.00 C ATOM 81 CD2 LEU A 42 -1.546 -10.720 6.060 1.00 0.00 C ATOM 0 H LEU A 42 -3.725 -6.814 4.092 1.00 0.00 H new ATOM 0 HA LEU A 42 -1.942 -6.733 6.374 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -3.126 -8.738 5.582 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -2.184 -8.692 4.105 1.00 0.00 H new ATOM 0 HG LEU A 42 -0.214 -9.328 5.163 1.00 0.00 H new ATOM 0 HD11 LEU A 42 0.183 -9.245 7.586 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -0.187 -7.640 6.911 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -1.430 -8.531 7.821 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -0.752 -11.295 6.537 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -2.427 -10.716 6.702 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -1.798 -11.174 5.102 1.00 0.00 H new ATOM 93 N ILE A 43 -0.867 -6.063 3.370 1.00 0.00 N ATOM 94 CA ILE A 43 0.257 -5.522 2.625 1.00 0.00 C ATOM 95 C ILE A 43 0.585 -4.123 3.150 1.00 0.00 C ATOM 96 O ILE A 43 1.744 -3.710 3.142 1.00 0.00 O ATOM 97 CB ILE A 43 -0.027 -5.564 1.122 1.00 0.00 C ATOM 98 CG1 ILE A 43 -0.594 -6.924 0.708 1.00 0.00 C ATOM 99 CG2 ILE A 43 1.220 -5.194 0.318 1.00 0.00 C ATOM 100 CD1 ILE A 43 -1.753 -6.758 -0.277 1.00 0.00 C ATOM 0 H ILE A 43 -1.722 -6.181 2.826 1.00 0.00 H new ATOM 0 HA ILE A 43 1.145 -6.136 2.776 1.00 0.00 H new ATOM 0 HB ILE A 43 -0.788 -4.817 0.898 1.00 0.00 H new ATOM 0 HG12 ILE A 43 0.192 -7.526 0.252 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -0.937 -7.463 1.591 1.00 0.00 H new ATOM 0 HG21 ILE A 43 0.991 -5.232 -0.747 1.00 0.00 H new ATOM 0 HG22 ILE A 43 1.539 -4.187 0.585 1.00 0.00 H new ATOM 0 HG23 ILE A 43 2.020 -5.900 0.542 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -2.138 -7.739 -0.555 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -2.547 -6.176 0.191 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -1.401 -6.240 -1.169 1.00 0.00 H new ATOM 112 N ASP A 44 -0.455 -3.433 3.594 1.00 0.00 N ATOM 113 CA ASP A 44 -0.291 -2.090 4.122 1.00 0.00 C ATOM 114 C ASP A 44 0.852 -2.082 5.139 1.00 0.00 C ATOM 115 O ASP A 44 1.590 -1.103 5.241 1.00 0.00 O ATOM 116 CB ASP A 44 -1.561 -1.619 4.835 1.00 0.00 C ATOM 117 CG ASP A 44 -1.944 -0.160 4.578 1.00 0.00 C ATOM 118 OD1 ASP A 44 -1.219 0.716 5.096 1.00 0.00 O ATOM 119 OD2 ASP A 44 -2.953 0.045 3.870 1.00 0.00 O ATOM 0 H ASP A 44 -1.414 -3.779 3.599 1.00 0.00 H new ATOM 0 HA ASP A 44 -0.078 -1.423 3.286 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -2.390 -2.256 4.527 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -1.431 -1.761 5.908 1.00 0.00 H new ATOM 124 N ARG A 45 0.964 -3.184 5.865 1.00 0.00 N ATOM 125 CA ARG A 45 2.005 -3.316 6.870 1.00 0.00 C ATOM 126 C ARG A 45 3.325 -3.727 6.216 1.00 0.00 C ATOM 127 O ARG A 45 4.399 -3.462 6.755 1.00 0.00 O ATOM 128 CB ARG A 45 1.622 -4.355 7.926 1.00 0.00 C ATOM 129 CG ARG A 45 0.647 -3.765 8.947 1.00 0.00 C ATOM 130 CD ARG A 45 -0.803 -4.013 8.528 1.00 0.00 C ATOM 131 NE ARG A 45 -1.723 -3.555 9.592 1.00 0.00 N ATOM 132 CZ ARG A 45 -2.142 -2.289 9.730 1.00 0.00 C ATOM 133 NH1 ARG A 45 -1.724 -1.349 8.872 1.00 0.00 N ATOM 134 NH2 ARG A 45 -2.977 -1.964 10.726 1.00 0.00 N ATOM 0 H ARG A 45 0.351 -3.994 5.777 1.00 0.00 H new ATOM 0 HA ARG A 45 2.122 -2.347 7.355 1.00 0.00 H new ATOM 0 HB2 ARG A 45 1.168 -5.220 7.442 1.00 0.00 H new ATOM 0 HB3 ARG A 45 2.518 -4.708 8.436 1.00 0.00 H new ATOM 0 HG2 ARG A 45 0.827 -4.209 9.926 1.00 0.00 H new ATOM 0 HG3 ARG A 45 0.823 -2.694 9.046 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -1.017 -3.485 7.599 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -0.958 -5.074 8.334 1.00 0.00 H new ATOM 0 HE ARG A 45 -2.060 -4.246 10.263 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -1.087 -1.597 8.114 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -2.042 -0.386 8.976 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -3.294 -2.680 11.380 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -3.296 -1.001 10.831 1.00 0.00 H new ATOM 148 N ILE A 46 3.203 -4.368 5.062 1.00 0.00 N ATOM 149 CA ILE A 46 4.374 -4.818 4.328 1.00 0.00 C ATOM 150 C ILE A 46 4.893 -3.675 3.455 1.00 0.00 C ATOM 151 O ILE A 46 6.073 -3.640 3.110 1.00 0.00 O ATOM 152 CB ILE A 46 4.058 -6.095 3.547 1.00 0.00 C ATOM 153 CG1 ILE A 46 3.203 -7.051 4.381 1.00 0.00 C ATOM 154 CG2 ILE A 46 5.340 -6.762 3.044 1.00 0.00 C ATOM 155 CD1 ILE A 46 4.055 -7.787 5.417 1.00 0.00 C ATOM 0 H ILE A 46 2.311 -4.586 4.618 1.00 0.00 H new ATOM 0 HA ILE A 46 5.177 -5.083 5.016 1.00 0.00 H new ATOM 0 HB ILE A 46 3.472 -5.822 2.669 1.00 0.00 H new ATOM 0 HG12 ILE A 46 2.413 -6.493 4.884 1.00 0.00 H new ATOM 0 HG13 ILE A 46 2.715 -7.773 3.727 1.00 0.00 H new ATOM 0 HG21 ILE A 46 5.087 -7.667 2.492 1.00 0.00 H new ATOM 0 HG22 ILE A 46 5.874 -6.075 2.388 1.00 0.00 H new ATOM 0 HG23 ILE A 46 5.973 -7.020 3.893 1.00 0.00 H new ATOM 0 HD11 ILE A 46 3.423 -8.460 5.996 1.00 0.00 H new ATOM 0 HD12 ILE A 46 4.828 -8.363 4.909 1.00 0.00 H new ATOM 0 HD13 ILE A 46 4.522 -7.063 6.085 1.00 0.00 H new ATOM 167 N THR A 47 3.987 -2.768 3.122 1.00 0.00 N ATOM 168 CA THR A 47 4.339 -1.626 2.295 1.00 0.00 C ATOM 169 C THR A 47 4.308 -0.339 3.122 1.00 0.00 C ATOM 170 O THR A 47 4.543 0.748 2.595 1.00 0.00 O ATOM 171 CB THR A 47 3.390 -1.600 1.096 1.00 0.00 C ATOM 172 OG1 THR A 47 4.082 -0.824 0.122 1.00 0.00 O ATOM 173 CG2 THR A 47 2.116 -0.799 1.374 1.00 0.00 C ATOM 0 H THR A 47 3.009 -2.801 3.410 1.00 0.00 H new ATOM 0 HA THR A 47 5.359 -1.709 1.919 1.00 0.00 H new ATOM 0 HB THR A 47 3.124 -2.621 0.822 1.00 0.00 H new ATOM 0 HG1 THR A 47 3.456 -0.206 -0.309 1.00 0.00 H new ATOM 0 HG21 THR A 47 1.478 -0.813 0.491 1.00 0.00 H new ATOM 0 HG22 THR A 47 1.583 -1.244 2.214 1.00 0.00 H new ATOM 0 HG23 THR A 47 2.379 0.231 1.616 1.00 0.00 H new ATOM 181 N GLU A 48 4.017 -0.504 4.404 1.00 0.00 N ATOM 182 CA GLU A 48 3.952 0.631 5.309 1.00 0.00 C ATOM 183 C GLU A 48 5.210 1.491 5.172 1.00 0.00 C ATOM 184 O GLU A 48 5.180 2.690 5.447 1.00 0.00 O ATOM 185 CB GLU A 48 3.758 0.170 6.755 1.00 0.00 C ATOM 186 CG GLU A 48 5.099 -0.172 7.406 1.00 0.00 C ATOM 187 CD GLU A 48 5.666 1.034 8.159 1.00 0.00 C ATOM 188 OE1 GLU A 48 5.328 1.166 9.355 1.00 0.00 O ATOM 189 OE2 GLU A 48 6.424 1.796 7.522 1.00 0.00 O ATOM 0 H GLU A 48 3.824 -1.407 4.838 1.00 0.00 H new ATOM 0 HA GLU A 48 3.088 1.238 5.037 1.00 0.00 H new ATOM 0 HB2 GLU A 48 3.262 0.954 7.327 1.00 0.00 H new ATOM 0 HB3 GLU A 48 3.106 -0.703 6.778 1.00 0.00 H new ATOM 0 HG2 GLU A 48 4.971 -1.008 8.094 1.00 0.00 H new ATOM 0 HG3 GLU A 48 5.807 -0.494 6.642 1.00 0.00 H new ATOM 196 N ARG A 49 6.286 0.845 4.748 1.00 0.00 N ATOM 197 CA ARG A 49 7.552 1.536 4.571 1.00 0.00 C ATOM 198 C ARG A 49 7.478 2.482 3.371 1.00 0.00 C ATOM 199 O ARG A 49 8.239 3.445 3.287 1.00 0.00 O ATOM 200 CB ARG A 49 8.697 0.543 4.359 1.00 0.00 C ATOM 201 CG ARG A 49 8.467 -0.298 3.102 1.00 0.00 C ATOM 202 CD ARG A 49 8.441 -1.791 3.438 1.00 0.00 C ATOM 203 NE ARG A 49 9.810 -2.349 3.372 1.00 0.00 N ATOM 204 CZ ARG A 49 10.105 -3.640 3.576 1.00 0.00 C ATOM 205 NH1 ARG A 49 9.130 -4.514 3.859 1.00 0.00 N ATOM 206 NH2 ARG A 49 11.376 -4.057 3.495 1.00 0.00 N ATOM 0 H ARG A 49 6.307 -0.149 4.522 1.00 0.00 H new ATOM 0 HA ARG A 49 7.746 2.109 5.478 1.00 0.00 H new ATOM 0 HB2 ARG A 49 9.640 1.083 4.272 1.00 0.00 H new ATOM 0 HB3 ARG A 49 8.782 -0.110 5.227 1.00 0.00 H new ATOM 0 HG2 ARG A 49 7.525 -0.010 2.635 1.00 0.00 H new ATOM 0 HG3 ARG A 49 9.256 -0.098 2.377 1.00 0.00 H new ATOM 0 HD2 ARG A 49 8.026 -1.941 4.435 1.00 0.00 H new ATOM 0 HD3 ARG A 49 7.791 -2.318 2.740 1.00 0.00 H new ATOM 0 HE ARG A 49 10.577 -1.711 3.158 1.00 0.00 H new ATOM 0 HH11 ARG A 49 8.162 -4.197 3.919 1.00 0.00 H new ATOM 0 HH12 ARG A 49 9.355 -5.497 4.014 1.00 0.00 H new ATOM 0 HH21 ARG A 49 12.118 -3.392 3.278 1.00 0.00 H new ATOM 0 HH22 ARG A 49 11.601 -5.040 3.650 1.00 0.00 H new ATOM 220 N ALA A 50 6.555 2.174 2.472 1.00 0.00 N ATOM 221 CA ALA A 50 6.372 2.985 1.280 1.00 0.00 C ATOM 222 C ALA A 50 5.707 4.308 1.665 1.00 0.00 C ATOM 223 O ALA A 50 6.314 5.371 1.543 1.00 0.00 O ATOM 224 CB ALA A 50 5.557 2.201 0.249 1.00 0.00 C ATOM 0 H ALA A 50 5.926 1.374 2.545 1.00 0.00 H new ATOM 0 HA ALA A 50 7.334 3.220 0.825 1.00 0.00 H new ATOM 0 HB1 ALA A 50 5.420 2.809 -0.645 1.00 0.00 H new ATOM 0 HB2 ALA A 50 6.087 1.285 -0.013 1.00 0.00 H new ATOM 0 HB3 ALA A 50 4.583 1.950 0.670 1.00 0.00 H new ATOM 230 N GLU A 51 4.468 4.199 2.123 1.00 0.00 N ATOM 231 CA GLU A 51 3.714 5.374 2.527 1.00 0.00 C ATOM 232 C GLU A 51 4.550 6.243 3.469 1.00 0.00 C ATOM 233 O GLU A 51 4.359 7.457 3.532 1.00 0.00 O ATOM 234 CB GLU A 51 2.388 4.976 3.180 1.00 0.00 C ATOM 235 CG GLU A 51 2.563 3.746 4.072 1.00 0.00 C ATOM 236 CD GLU A 51 1.753 2.562 3.538 1.00 0.00 C ATOM 237 OE1 GLU A 51 1.989 2.195 2.367 1.00 0.00 O ATOM 238 OE2 GLU A 51 0.916 2.052 4.314 1.00 0.00 O ATOM 0 H GLU A 51 3.968 3.316 2.223 1.00 0.00 H new ATOM 0 HA GLU A 51 3.482 5.958 1.636 1.00 0.00 H new ATOM 0 HB2 GLU A 51 2.006 5.808 3.772 1.00 0.00 H new ATOM 0 HB3 GLU A 51 1.647 4.767 2.408 1.00 0.00 H new ATOM 0 HG2 GLU A 51 3.618 3.476 4.123 1.00 0.00 H new ATOM 0 HG3 GLU A 51 2.245 3.981 5.088 1.00 0.00 H new ATOM 245 N ASP A 52 5.458 5.588 4.177 1.00 0.00 N ATOM 246 CA ASP A 52 6.324 6.286 5.112 1.00 0.00 C ATOM 247 C ASP A 52 7.146 7.331 4.357 1.00 0.00 C ATOM 248 O ASP A 52 7.726 8.229 4.966 1.00 0.00 O ATOM 249 CB ASP A 52 7.296 5.319 5.790 1.00 0.00 C ATOM 250 CG ASP A 52 8.524 5.975 6.424 1.00 0.00 C ATOM 251 OD1 ASP A 52 9.512 6.166 5.682 1.00 0.00 O ATOM 252 OD2 ASP A 52 8.448 6.270 7.636 1.00 0.00 O ATOM 0 H ASP A 52 5.613 4.581 4.122 1.00 0.00 H new ATOM 0 HA ASP A 52 5.695 6.754 5.869 1.00 0.00 H new ATOM 0 HB2 ASP A 52 6.758 4.768 6.562 1.00 0.00 H new ATOM 0 HB3 ASP A 52 7.632 4.589 5.053 1.00 0.00 H new ATOM 257 N SER A 53 7.171 7.180 3.041 1.00 0.00 N ATOM 258 CA SER A 53 7.913 8.100 2.195 1.00 0.00 C ATOM 259 C SER A 53 6.996 8.669 1.110 1.00 0.00 C ATOM 260 O SER A 53 7.031 9.866 0.828 1.00 0.00 O ATOM 261 CB SER A 53 9.122 7.411 1.560 1.00 0.00 C ATOM 262 OG SER A 53 10.223 8.302 1.405 1.00 0.00 O ATOM 0 H SER A 53 6.689 6.434 2.539 1.00 0.00 H new ATOM 0 HA SER A 53 8.279 8.917 2.817 1.00 0.00 H new ATOM 0 HB2 SER A 53 9.424 6.566 2.178 1.00 0.00 H new ATOM 0 HB3 SER A 53 8.841 7.009 0.587 1.00 0.00 H new ATOM 0 HG SER A 53 10.976 7.824 0.998 1.00 0.00 H new ATOM 268 N GLY A 54 6.197 7.785 0.532 1.00 0.00 N ATOM 269 CA GLY A 54 5.273 8.185 -0.516 1.00 0.00 C ATOM 270 C GLY A 54 4.899 6.994 -1.400 1.00 0.00 C ATOM 271 O GLY A 54 3.840 6.989 -2.027 1.00 0.00 O ATOM 0 H GLY A 54 6.170 6.793 0.769 1.00 0.00 H new ATOM 0 HA2 GLY A 54 4.373 8.609 -0.070 1.00 0.00 H new ATOM 0 HA3 GLY A 54 5.725 8.967 -1.126 1.00 0.00 H new ATOM 275 N ASN A 55 5.788 6.012 -1.423 1.00 0.00 N ATOM 276 CA ASN A 55 5.565 4.818 -2.221 1.00 0.00 C ATOM 277 C ASN A 55 5.923 5.110 -3.679 1.00 0.00 C ATOM 278 O ASN A 55 6.720 4.392 -4.282 1.00 0.00 O ATOM 279 CB ASN A 55 4.097 4.389 -2.171 1.00 0.00 C ATOM 280 CG ASN A 55 3.938 2.928 -2.597 1.00 0.00 C ATOM 281 OD1 ASN A 55 3.976 2.012 -1.792 1.00 0.00 O ATOM 282 ND2 ASN A 55 3.758 2.763 -3.904 1.00 0.00 N ATOM 0 H ASN A 55 6.665 6.019 -0.902 1.00 0.00 H new ATOM 0 HA ASN A 55 6.188 4.020 -1.816 1.00 0.00 H new ATOM 0 HB2 ASN A 55 3.710 4.521 -1.161 1.00 0.00 H new ATOM 0 HB3 ASN A 55 3.505 5.029 -2.825 1.00 0.00 H new ATOM 0 HD21 ASN A 55 3.641 1.825 -4.288 1.00 0.00 H new ATOM 0 HD22 ASN A 55 3.736 3.574 -4.522 1.00 0.00 H new ATOM 289 N GLU A 56 5.317 6.164 -4.204 1.00 0.00 N ATOM 290 CA GLU A 56 5.562 6.560 -5.581 1.00 0.00 C ATOM 291 C GLU A 56 7.004 7.046 -5.745 1.00 0.00 C ATOM 292 O GLU A 56 7.240 8.226 -5.999 1.00 0.00 O ATOM 293 CB GLU A 56 4.568 7.633 -6.028 1.00 0.00 C ATOM 294 CG GLU A 56 3.126 7.156 -5.845 1.00 0.00 C ATOM 295 CD GLU A 56 2.145 8.080 -6.569 1.00 0.00 C ATOM 296 OE1 GLU A 56 2.101 9.270 -6.190 1.00 0.00 O ATOM 297 OE2 GLU A 56 1.462 7.575 -7.487 1.00 0.00 O ATOM 0 H GLU A 56 4.657 6.757 -3.701 1.00 0.00 H new ATOM 0 HA GLU A 56 5.418 5.689 -6.220 1.00 0.00 H new ATOM 0 HB2 GLU A 56 4.729 8.545 -5.453 1.00 0.00 H new ATOM 0 HB3 GLU A 56 4.742 7.882 -7.075 1.00 0.00 H new ATOM 0 HG2 GLU A 56 3.024 6.141 -6.228 1.00 0.00 H new ATOM 0 HG3 GLU A 56 2.883 7.122 -4.783 1.00 0.00 H new ATOM 304 N SER A 57 7.930 6.111 -5.592 1.00 0.00 N ATOM 305 CA SER A 57 9.342 6.429 -5.720 1.00 0.00 C ATOM 306 C SER A 57 10.122 5.185 -6.151 1.00 0.00 C ATOM 307 O SER A 57 10.957 5.252 -7.051 1.00 0.00 O ATOM 308 CB SER A 57 9.904 6.980 -4.408 1.00 0.00 C ATOM 309 OG SER A 57 10.939 7.933 -4.629 1.00 0.00 O ATOM 0 H SER A 57 7.730 5.133 -5.381 1.00 0.00 H new ATOM 0 HA SER A 57 9.451 7.200 -6.482 1.00 0.00 H new ATOM 0 HB2 SER A 57 9.100 7.444 -3.836 1.00 0.00 H new ATOM 0 HB3 SER A 57 10.291 6.158 -3.806 1.00 0.00 H new ATOM 0 HG SER A 57 11.270 8.262 -3.767 1.00 0.00 H new ATOM 315 N GLU A 58 9.822 4.078 -5.487 1.00 0.00 N ATOM 316 CA GLU A 58 10.484 2.821 -5.789 1.00 0.00 C ATOM 317 C GLU A 58 9.453 1.700 -5.938 1.00 0.00 C ATOM 318 O GLU A 58 9.815 0.539 -6.118 1.00 0.00 O ATOM 319 CB GLU A 58 11.519 2.475 -4.717 1.00 0.00 C ATOM 320 CG GLU A 58 10.843 2.174 -3.378 1.00 0.00 C ATOM 321 CD GLU A 58 11.122 3.283 -2.362 1.00 0.00 C ATOM 322 OE1 GLU A 58 10.362 4.276 -2.382 1.00 0.00 O ATOM 323 OE2 GLU A 58 12.088 3.113 -1.587 1.00 0.00 O ATOM 0 H GLU A 58 9.129 4.026 -4.741 1.00 0.00 H new ATOM 0 HA GLU A 58 11.013 2.930 -6.736 1.00 0.00 H new ATOM 0 HB2 GLU A 58 12.103 1.612 -5.036 1.00 0.00 H new ATOM 0 HB3 GLU A 58 12.216 3.305 -4.598 1.00 0.00 H new ATOM 0 HG2 GLU A 58 9.768 2.072 -3.524 1.00 0.00 H new ATOM 0 HG3 GLU A 58 11.204 1.221 -2.990 1.00 0.00 H new ATOM 330 N GLY A 59 8.189 2.088 -5.857 1.00 0.00 N ATOM 331 CA GLY A 59 7.103 1.131 -5.981 1.00 0.00 C ATOM 332 C GLY A 59 7.014 0.239 -4.740 1.00 0.00 C ATOM 333 O GLY A 59 5.953 0.123 -4.129 1.00 0.00 O ATOM 0 H GLY A 59 7.893 3.052 -5.707 1.00 0.00 H new ATOM 0 HA2 GLY A 59 6.161 1.661 -6.121 1.00 0.00 H new ATOM 0 HA3 GLY A 59 7.256 0.514 -6.866 1.00 0.00 H new ATOM 337 N ASP A 60 8.143 -0.368 -4.405 1.00 0.00 N ATOM 338 CA ASP A 60 8.207 -1.245 -3.249 1.00 0.00 C ATOM 339 C ASP A 60 7.636 -2.615 -3.622 1.00 0.00 C ATOM 340 O ASP A 60 8.334 -3.625 -3.543 1.00 0.00 O ATOM 341 CB ASP A 60 7.379 -0.688 -2.089 1.00 0.00 C ATOM 342 CG ASP A 60 7.572 0.805 -1.816 1.00 0.00 C ATOM 343 OD1 ASP A 60 6.948 1.601 -2.549 1.00 0.00 O ATOM 344 OD2 ASP A 60 8.339 1.116 -0.879 1.00 0.00 O ATOM 0 H ASP A 60 9.021 -0.269 -4.914 1.00 0.00 H new ATOM 0 HA ASP A 60 9.250 -1.324 -2.943 1.00 0.00 H new ATOM 0 HB2 ASP A 60 6.324 -0.871 -2.294 1.00 0.00 H new ATOM 0 HB3 ASP A 60 7.629 -1.243 -1.185 1.00 0.00 H new ATOM 349 N GLN A 61 6.372 -2.606 -4.020 1.00 0.00 N ATOM 350 CA GLN A 61 5.699 -3.835 -4.405 1.00 0.00 C ATOM 351 C GLN A 61 4.230 -3.557 -4.726 1.00 0.00 C ATOM 352 O GLN A 61 3.648 -4.205 -5.595 1.00 0.00 O ATOM 353 CB GLN A 61 5.830 -4.897 -3.312 1.00 0.00 C ATOM 354 CG GLN A 61 5.014 -6.144 -3.658 1.00 0.00 C ATOM 355 CD GLN A 61 5.822 -7.102 -4.536 1.00 0.00 C ATOM 356 OE1 GLN A 61 5.755 -7.075 -5.754 1.00 0.00 O ATOM 357 NE2 GLN A 61 6.586 -7.948 -3.851 1.00 0.00 N ATOM 0 H GLN A 61 5.796 -1.767 -4.084 1.00 0.00 H new ATOM 0 HA GLN A 61 6.180 -4.224 -5.303 1.00 0.00 H new ATOM 0 HB2 GLN A 61 6.878 -5.167 -3.187 1.00 0.00 H new ATOM 0 HB3 GLN A 61 5.490 -4.488 -2.360 1.00 0.00 H new ATOM 0 HG2 GLN A 61 4.713 -6.652 -2.742 1.00 0.00 H new ATOM 0 HG3 GLN A 61 4.100 -5.853 -4.176 1.00 0.00 H new ATOM 0 HE21 GLN A 61 6.595 -7.916 -2.832 1.00 0.00 H new ATOM 0 HE22 GLN A 61 7.163 -8.628 -4.345 1.00 0.00 H new ATOM 366 N GLU A 62 3.672 -2.594 -4.008 1.00 0.00 N ATOM 367 CA GLU A 62 2.281 -2.222 -4.206 1.00 0.00 C ATOM 368 C GLU A 62 2.090 -1.597 -5.589 1.00 0.00 C ATOM 369 O GLU A 62 0.961 -1.374 -6.023 1.00 0.00 O ATOM 370 CB GLU A 62 1.805 -1.273 -3.105 1.00 0.00 C ATOM 371 CG GLU A 62 2.368 0.134 -3.312 1.00 0.00 C ATOM 372 CD GLU A 62 1.622 1.156 -2.452 1.00 0.00 C ATOM 373 OE1 GLU A 62 1.828 1.119 -1.220 1.00 0.00 O ATOM 374 OE2 GLU A 62 0.862 1.951 -3.047 1.00 0.00 O ATOM 0 H GLU A 62 4.158 -2.060 -3.288 1.00 0.00 H new ATOM 0 HA GLU A 62 1.673 -3.125 -4.150 1.00 0.00 H new ATOM 0 HB2 GLU A 62 0.716 -1.235 -3.099 1.00 0.00 H new ATOM 0 HB3 GLU A 62 2.117 -1.654 -2.132 1.00 0.00 H new ATOM 0 HG2 GLU A 62 3.428 0.146 -3.059 1.00 0.00 H new ATOM 0 HG3 GLU A 62 2.288 0.411 -4.363 1.00 0.00 H new ATOM 381 N GLU A 63 3.211 -1.331 -6.243 1.00 0.00 N ATOM 382 CA GLU A 63 3.182 -0.736 -7.568 1.00 0.00 C ATOM 383 C GLU A 63 2.049 -1.344 -8.398 1.00 0.00 C ATOM 384 O GLU A 63 1.314 -0.624 -9.073 1.00 0.00 O ATOM 385 CB GLU A 63 4.529 -0.902 -8.274 1.00 0.00 C ATOM 386 CG GLU A 63 4.499 -0.272 -9.668 1.00 0.00 C ATOM 387 CD GLU A 63 5.916 -0.047 -10.199 1.00 0.00 C ATOM 388 OE1 GLU A 63 6.475 1.027 -9.887 1.00 0.00 O ATOM 389 OE2 GLU A 63 6.409 -0.954 -10.904 1.00 0.00 O ATOM 0 H GLU A 63 4.146 -1.517 -5.880 1.00 0.00 H new ATOM 0 HA GLU A 63 2.995 0.332 -7.461 1.00 0.00 H new ATOM 0 HB2 GLU A 63 5.315 -0.438 -7.678 1.00 0.00 H new ATOM 0 HB3 GLU A 63 4.773 -1.961 -8.355 1.00 0.00 H new ATOM 0 HG2 GLU A 63 3.949 -0.919 -10.352 1.00 0.00 H new ATOM 0 HG3 GLU A 63 3.966 0.678 -9.630 1.00 0.00 H new ATOM 396 N LEU A 64 1.944 -2.662 -8.321 1.00 0.00 N ATOM 397 CA LEU A 64 0.913 -3.375 -9.057 1.00 0.00 C ATOM 398 C LEU A 64 -0.009 -4.092 -8.069 1.00 0.00 C ATOM 399 O LEU A 64 -1.024 -4.663 -8.464 1.00 0.00 O ATOM 400 CB LEU A 64 1.543 -4.304 -10.096 1.00 0.00 C ATOM 401 CG LEU A 64 2.252 -5.544 -9.546 1.00 0.00 C ATOM 402 CD1 LEU A 64 2.131 -6.721 -10.516 1.00 0.00 C ATOM 403 CD2 LEU A 64 3.709 -5.233 -9.200 1.00 0.00 C ATOM 0 H LEU A 64 2.556 -3.255 -7.760 1.00 0.00 H new ATOM 0 HA LEU A 64 0.295 -2.677 -9.621 1.00 0.00 H new ATOM 0 HB2 LEU A 64 0.762 -4.631 -10.783 1.00 0.00 H new ATOM 0 HB3 LEU A 64 2.261 -3.729 -10.681 1.00 0.00 H new ATOM 0 HG LEU A 64 1.757 -5.839 -8.621 1.00 0.00 H new ATOM 0 HD11 LEU A 64 2.643 -7.589 -10.101 1.00 0.00 H new ATOM 0 HD12 LEU A 64 1.079 -6.960 -10.669 1.00 0.00 H new ATOM 0 HD13 LEU A 64 2.585 -6.454 -11.470 1.00 0.00 H new ATOM 0 HD21 LEU A 64 4.190 -6.130 -8.811 1.00 0.00 H new ATOM 0 HD22 LEU A 64 4.233 -4.900 -10.096 1.00 0.00 H new ATOM 0 HD23 LEU A 64 3.744 -4.447 -8.446 1.00 0.00 H new ATOM 415 N SER A 65 0.377 -4.039 -6.802 1.00 0.00 N ATOM 416 CA SER A 65 -0.403 -4.676 -5.755 1.00 0.00 C ATOM 417 C SER A 65 -1.459 -3.704 -5.224 1.00 0.00 C ATOM 418 O SER A 65 -2.419 -4.119 -4.577 1.00 0.00 O ATOM 419 CB SER A 65 0.496 -5.157 -4.615 1.00 0.00 C ATOM 420 OG SER A 65 0.282 -6.532 -4.309 1.00 0.00 O ATOM 0 H SER A 65 1.220 -3.565 -6.477 1.00 0.00 H new ATOM 0 HA SER A 65 -0.901 -5.547 -6.181 1.00 0.00 H new ATOM 0 HB2 SER A 65 1.540 -5.005 -4.888 1.00 0.00 H new ATOM 0 HB3 SER A 65 0.308 -4.554 -3.726 1.00 0.00 H new ATOM 0 HG SER A 65 0.876 -6.801 -3.577 1.00 0.00 H new ATOM 426 N ALA A 66 -1.246 -2.430 -5.518 1.00 0.00 N ATOM 427 CA ALA A 66 -2.167 -1.396 -5.078 1.00 0.00 C ATOM 428 C ALA A 66 -3.284 -1.241 -6.113 1.00 0.00 C ATOM 429 O ALA A 66 -4.131 -0.358 -5.990 1.00 0.00 O ATOM 430 CB ALA A 66 -1.401 -0.093 -4.848 1.00 0.00 C ATOM 0 H ALA A 66 -0.449 -2.090 -6.056 1.00 0.00 H new ATOM 0 HA ALA A 66 -2.630 -1.672 -4.131 1.00 0.00 H new ATOM 0 HB1 ALA A 66 -2.093 0.682 -4.518 1.00 0.00 H new ATOM 0 HB2 ALA A 66 -0.639 -0.249 -4.084 1.00 0.00 H new ATOM 0 HB3 ALA A 66 -0.924 0.218 -5.778 1.00 0.00 H new ATOM 436 N LEU A 67 -3.248 -2.112 -7.111 1.00 0.00 N ATOM 437 CA LEU A 67 -4.246 -2.082 -8.166 1.00 0.00 C ATOM 438 C LEU A 67 -5.150 -3.311 -8.042 1.00 0.00 C ATOM 439 O LEU A 67 -6.217 -3.365 -8.652 1.00 0.00 O ATOM 440 CB LEU A 67 -3.575 -1.949 -9.535 1.00 0.00 C ATOM 441 CG LEU A 67 -3.968 -0.720 -10.358 1.00 0.00 C ATOM 442 CD1 LEU A 67 -5.484 -0.654 -10.553 1.00 0.00 C ATOM 443 CD2 LEU A 67 -3.414 0.560 -9.730 1.00 0.00 C ATOM 0 H LEU A 67 -2.543 -2.843 -7.211 1.00 0.00 H new ATOM 0 HA LEU A 67 -4.884 -1.204 -8.062 1.00 0.00 H new ATOM 0 HB2 LEU A 67 -2.495 -1.933 -9.388 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -3.804 -2.841 -10.118 1.00 0.00 H new ATOM 0 HG LEU A 67 -3.520 -0.813 -11.347 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -5.737 0.228 -11.141 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -5.823 -1.548 -11.076 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -5.974 -0.595 -9.581 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -3.708 1.418 -10.334 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -3.813 0.673 -8.722 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -2.326 0.502 -9.686 1.00 0.00 H new ATOM 455 N VAL A 68 -4.690 -4.267 -7.249 1.00 0.00 N ATOM 456 CA VAL A 68 -5.443 -5.491 -7.037 1.00 0.00 C ATOM 457 C VAL A 68 -6.089 -5.454 -5.650 1.00 0.00 C ATOM 458 O VAL A 68 -7.084 -6.135 -5.406 1.00 0.00 O ATOM 459 CB VAL A 68 -4.537 -6.706 -7.242 1.00 0.00 C ATOM 460 CG1 VAL A 68 -3.392 -6.713 -6.226 1.00 0.00 C ATOM 461 CG2 VAL A 68 -5.339 -8.007 -7.174 1.00 0.00 C ATOM 0 H VAL A 68 -3.804 -4.219 -6.745 1.00 0.00 H new ATOM 0 HA VAL A 68 -6.247 -5.575 -7.768 1.00 0.00 H new ATOM 0 HB VAL A 68 -4.101 -6.634 -8.238 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -2.763 -7.587 -6.393 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -2.796 -5.808 -6.344 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -3.802 -6.749 -5.216 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -4.670 -8.855 -7.323 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -5.817 -8.089 -6.198 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -6.102 -8.005 -7.953 1.00 0.00 H new ATOM 471 N GLU A 69 -5.496 -4.651 -4.778 1.00 0.00 N ATOM 472 CA GLU A 69 -6.001 -4.516 -3.422 1.00 0.00 C ATOM 473 C GLU A 69 -6.443 -3.075 -3.161 1.00 0.00 C ATOM 474 O GLU A 69 -7.591 -2.831 -2.794 1.00 0.00 O ATOM 475 CB GLU A 69 -4.954 -4.962 -2.400 1.00 0.00 C ATOM 476 CG GLU A 69 -4.443 -6.370 -2.717 1.00 0.00 C ATOM 477 CD GLU A 69 -5.292 -7.432 -2.015 1.00 0.00 C ATOM 478 OE1 GLU A 69 -6.484 -7.139 -1.776 1.00 0.00 O ATOM 479 OE2 GLU A 69 -4.730 -8.512 -1.734 1.00 0.00 O ATOM 0 H GLU A 69 -4.671 -4.088 -4.984 1.00 0.00 H new ATOM 0 HA GLU A 69 -6.868 -5.167 -3.312 1.00 0.00 H new ATOM 0 HB2 GLU A 69 -4.120 -4.260 -2.399 1.00 0.00 H new ATOM 0 HB3 GLU A 69 -5.387 -4.945 -1.400 1.00 0.00 H new ATOM 0 HG2 GLU A 69 -4.465 -6.535 -3.794 1.00 0.00 H new ATOM 0 HG3 GLU A 69 -3.404 -6.463 -2.402 1.00 0.00 H new ATOM 486 N ARG A 70 -5.508 -2.158 -3.361 1.00 0.00 N ATOM 487 CA ARG A 70 -5.786 -0.747 -3.151 1.00 0.00 C ATOM 488 C ARG A 70 -6.598 -0.187 -4.321 1.00 0.00 C ATOM 489 O ARG A 70 -6.997 -0.930 -5.217 1.00 0.00 O ATOM 490 CB ARG A 70 -4.491 0.055 -3.009 1.00 0.00 C ATOM 491 CG ARG A 70 -3.792 -0.263 -1.686 1.00 0.00 C ATOM 492 CD ARG A 70 -4.628 0.213 -0.496 1.00 0.00 C ATOM 493 NE ARG A 70 -5.436 -0.907 0.036 1.00 0.00 N ATOM 494 CZ ARG A 70 -4.983 -1.807 0.920 1.00 0.00 C ATOM 495 NH1 ARG A 70 -3.727 -1.723 1.378 1.00 0.00 N ATOM 496 NH2 ARG A 70 -5.787 -2.790 1.347 1.00 0.00 N ATOM 0 H ARG A 70 -4.557 -2.364 -3.666 1.00 0.00 H new ATOM 0 HA ARG A 70 -6.359 -0.656 -2.228 1.00 0.00 H new ATOM 0 HB2 ARG A 70 -3.824 -0.173 -3.841 1.00 0.00 H new ATOM 0 HB3 ARG A 70 -4.712 1.121 -3.061 1.00 0.00 H new ATOM 0 HG2 ARG A 70 -3.622 -1.337 -1.609 1.00 0.00 H new ATOM 0 HG3 ARG A 70 -2.814 0.217 -1.663 1.00 0.00 H new ATOM 0 HD2 ARG A 70 -3.975 0.604 0.284 1.00 0.00 H new ATOM 0 HD3 ARG A 70 -5.281 1.030 -0.804 1.00 0.00 H new ATOM 0 HE ARG A 70 -6.398 -1.000 -0.290 1.00 0.00 H new ATOM 0 HH11 ARG A 70 -3.115 -0.974 1.054 1.00 0.00 H new ATOM 0 HH12 ARG A 70 -3.383 -2.408 2.051 1.00 0.00 H new ATOM 0 HH21 ARG A 70 -6.744 -2.854 0.999 1.00 0.00 H new ATOM 0 HH22 ARG A 70 -5.442 -3.475 2.020 1.00 0.00 H new ATOM 510 N GLY A 71 -6.820 1.118 -4.275 1.00 0.00 N ATOM 511 CA GLY A 71 -7.577 1.786 -5.319 1.00 0.00 C ATOM 512 C GLY A 71 -7.468 3.307 -5.189 1.00 0.00 C ATOM 513 O GLY A 71 -7.361 4.013 -6.190 1.00 0.00 O ATOM 0 H GLY A 71 -6.488 1.731 -3.530 1.00 0.00 H new ATOM 0 HA2 GLY A 71 -7.209 1.474 -6.296 1.00 0.00 H new ATOM 0 HA3 GLY A 71 -8.624 1.487 -5.262 1.00 0.00 H new ATOM 517 N HIS A 72 -7.498 3.766 -3.946 1.00 0.00 N ATOM 518 CA HIS A 72 -7.403 5.190 -3.672 1.00 0.00 C ATOM 519 C HIS A 72 -5.990 5.681 -3.992 1.00 0.00 C ATOM 520 O HIS A 72 -5.745 6.885 -4.047 1.00 0.00 O ATOM 521 CB HIS A 72 -7.825 5.495 -2.234 1.00 0.00 C ATOM 522 CG HIS A 72 -7.402 4.446 -1.233 1.00 0.00 C ATOM 523 ND1 HIS A 72 -8.222 4.019 -0.204 1.00 0.00 N ATOM 524 CD2 HIS A 72 -6.239 3.744 -1.117 1.00 0.00 C ATOM 525 CE1 HIS A 72 -7.570 3.101 0.496 1.00 0.00 C ATOM 526 NE2 HIS A 72 -6.341 2.933 -0.071 1.00 0.00 N ATOM 0 H HIS A 72 -7.587 3.177 -3.118 1.00 0.00 H new ATOM 0 HA HIS A 72 -8.094 5.735 -4.315 1.00 0.00 H new ATOM 0 HB2 HIS A 72 -7.403 6.455 -1.938 1.00 0.00 H new ATOM 0 HB3 HIS A 72 -8.909 5.599 -2.199 1.00 0.00 H new ATOM 0 HD1 HIS A 72 -9.167 4.353 -0.016 1.00 0.00 H new ATOM 0 HD2 HIS A 72 -5.380 3.833 -1.766 1.00 0.00 H new ATOM 0 HE1 HIS A 72 -7.946 2.578 1.363 1.00 0.00 H new ATOM 534 N LEU A 73 -5.096 4.724 -4.195 1.00 0.00 N ATOM 535 CA LEU A 73 -3.714 5.044 -4.507 1.00 0.00 C ATOM 536 C LEU A 73 -3.244 6.189 -3.608 1.00 0.00 C ATOM 537 O LEU A 73 -2.559 7.102 -4.066 1.00 0.00 O ATOM 538 CB LEU A 73 -3.556 5.331 -6.002 1.00 0.00 C ATOM 539 CG LEU A 73 -4.409 4.478 -6.943 1.00 0.00 C ATOM 540 CD1 LEU A 73 -5.106 5.348 -7.991 1.00 0.00 C ATOM 541 CD2 LEU A 73 -3.575 3.366 -7.583 1.00 0.00 C ATOM 0 H LEU A 73 -5.303 3.726 -4.149 1.00 0.00 H new ATOM 0 HA LEU A 73 -3.069 4.190 -4.299 1.00 0.00 H new ATOM 0 HB2 LEU A 73 -3.795 6.380 -6.178 1.00 0.00 H new ATOM 0 HB3 LEU A 73 -2.508 5.194 -6.269 1.00 0.00 H new ATOM 0 HG LEU A 73 -5.189 3.996 -6.354 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -5.706 4.717 -8.647 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -5.752 6.071 -7.493 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -4.357 5.877 -8.581 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -4.205 2.775 -8.247 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -2.759 3.807 -8.155 1.00 0.00 H new ATOM 0 HD23 LEU A 73 -3.166 2.723 -6.803 1.00 0.00 H new ATOM 553 N ALA A 74 -3.632 6.104 -2.344 1.00 0.00 N ATOM 554 CA ALA A 74 -3.259 7.121 -1.376 1.00 0.00 C ATOM 555 C ALA A 74 -2.772 6.445 -0.093 1.00 0.00 C ATOM 556 O ALA A 74 -3.381 6.601 0.964 1.00 0.00 O ATOM 557 CB ALA A 74 -4.448 8.052 -1.130 1.00 0.00 C ATOM 0 H ALA A 74 -4.201 5.346 -1.968 1.00 0.00 H new ATOM 0 HA ALA A 74 -2.440 7.731 -1.757 1.00 0.00 H new ATOM 0 HB1 ALA A 74 -4.168 8.815 -0.404 1.00 0.00 H new ATOM 0 HB2 ALA A 74 -4.736 8.530 -2.066 1.00 0.00 H new ATOM 0 HB3 ALA A 74 -5.288 7.475 -0.744 1.00 0.00 H new ATOM 563 N PRO A 75 -1.651 5.688 -0.232 1.00 0.00 N ATOM 564 CA PRO A 75 -1.075 4.988 0.903 1.00 0.00 C ATOM 565 C PRO A 75 -0.347 5.959 1.835 1.00 0.00 C ATOM 566 O PRO A 75 -0.301 5.746 3.046 1.00 0.00 O ATOM 567 CB PRO A 75 -0.153 3.944 0.295 1.00 0.00 C ATOM 568 CG PRO A 75 0.111 4.400 -1.131 1.00 0.00 C ATOM 569 CD PRO A 75 -0.903 5.481 -1.469 1.00 0.00 C ATOM 0 HA PRO A 75 -1.829 4.516 1.532 1.00 0.00 H new ATOM 0 HB2 PRO A 75 0.777 3.868 0.859 1.00 0.00 H new ATOM 0 HB3 PRO A 75 -0.616 2.958 0.310 1.00 0.00 H new ATOM 0 HG2 PRO A 75 1.126 4.785 -1.227 1.00 0.00 H new ATOM 0 HG3 PRO A 75 0.021 3.562 -1.823 1.00 0.00 H new ATOM 0 HD2 PRO A 75 -0.411 6.398 -1.792 1.00 0.00 H new ATOM 0 HD3 PRO A 75 -1.559 5.168 -2.281 1.00 0.00 H new ATOM 577 N TRP A 76 0.204 7.003 1.235 1.00 0.00 N ATOM 578 CA TRP A 76 0.928 8.008 1.996 1.00 0.00 C ATOM 579 C TRP A 76 -0.088 9.018 2.533 1.00 0.00 C ATOM 580 O TRP A 76 0.120 9.611 3.590 1.00 0.00 O ATOM 581 CB TRP A 76 2.023 8.656 1.146 1.00 0.00 C ATOM 582 CG TRP A 76 1.492 9.522 0.003 1.00 0.00 C ATOM 583 CD1 TRP A 76 1.178 10.825 0.032 1.00 0.00 C ATOM 584 CD2 TRP A 76 1.226 9.093 -1.349 1.00 0.00 C ATOM 585 NE1 TRP A 76 0.729 11.264 -1.197 1.00 0.00 N ATOM 586 CE2 TRP A 76 0.760 10.178 -2.064 1.00 0.00 C ATOM 587 CE3 TRP A 76 1.373 7.830 -1.949 1.00 0.00 C ATOM 588 CZ2 TRP A 76 0.403 10.110 -3.416 1.00 0.00 C ATOM 589 CZ3 TRP A 76 1.012 7.778 -3.300 1.00 0.00 C ATOM 590 CH2 TRP A 76 0.542 8.861 -4.034 1.00 0.00 C ATOM 0 H TRP A 76 0.164 7.175 0.230 1.00 0.00 H new ATOM 0 HA TRP A 76 1.446 7.553 2.840 1.00 0.00 H new ATOM 0 HB2 TRP A 76 2.654 9.269 1.790 1.00 0.00 H new ATOM 0 HB3 TRP A 76 2.657 7.873 0.731 1.00 0.00 H new ATOM 0 HD1 TRP A 76 1.265 11.452 0.907 1.00 0.00 H new ATOM 0 HE1 TRP A 76 0.429 12.212 -1.427 1.00 0.00 H new ATOM 0 HE3 TRP A 76 1.736 6.968 -1.410 1.00 0.00 H new ATOM 0 HZ2 TRP A 76 0.040 10.974 -3.953 1.00 0.00 H new ATOM 0 HZ3 TRP A 76 1.105 6.830 -3.808 1.00 0.00 H new ATOM 0 HH2 TRP A 76 0.285 8.740 -5.076 1.00 0.00 H new ATOM 601 N ASP A 77 -1.166 9.181 1.780 1.00 0.00 N ATOM 602 CA ASP A 77 -2.215 10.109 2.167 1.00 0.00 C ATOM 603 C ASP A 77 -3.503 9.330 2.443 1.00 0.00 C ATOM 604 O ASP A 77 -4.570 9.696 1.954 1.00 0.00 O ATOM 605 CB ASP A 77 -2.501 11.115 1.049 1.00 0.00 C ATOM 606 CG ASP A 77 -3.092 12.447 1.514 1.00 0.00 C ATOM 607 OD1 ASP A 77 -2.633 12.934 2.570 1.00 0.00 O ATOM 608 OD2 ASP A 77 -3.989 12.949 0.803 1.00 0.00 O ATOM 0 H ASP A 77 -1.336 8.686 0.904 1.00 0.00 H new ATOM 0 HA ASP A 77 -1.881 10.643 3.056 1.00 0.00 H new ATOM 0 HB2 ASP A 77 -1.573 11.314 0.513 1.00 0.00 H new ATOM 0 HB3 ASP A 77 -3.188 10.658 0.337 1.00 0.00 H new ATOM 613 N VAL A 78 -3.359 8.271 3.225 1.00 0.00 N ATOM 614 CA VAL A 78 -4.498 7.437 3.572 1.00 0.00 C ATOM 615 C VAL A 78 -5.711 8.327 3.850 1.00 0.00 C ATOM 616 O VAL A 78 -6.804 8.066 3.351 1.00 0.00 O ATOM 617 CB VAL A 78 -4.141 6.528 4.750 1.00 0.00 C ATOM 618 CG1 VAL A 78 -3.050 5.529 4.361 1.00 0.00 C ATOM 619 CG2 VAL A 78 -3.722 7.351 5.970 1.00 0.00 C ATOM 0 H VAL A 78 -2.472 7.971 3.628 1.00 0.00 H new ATOM 0 HA VAL A 78 -4.759 6.782 2.741 1.00 0.00 H new ATOM 0 HB VAL A 78 -5.033 5.962 5.018 1.00 0.00 H new ATOM 0 HG11 VAL A 78 -2.815 4.895 5.216 1.00 0.00 H new ATOM 0 HG12 VAL A 78 -3.401 4.909 3.536 1.00 0.00 H new ATOM 0 HG13 VAL A 78 -2.155 6.069 4.053 1.00 0.00 H new ATOM 0 HG21 VAL A 78 -3.474 6.681 6.793 1.00 0.00 H new ATOM 0 HG22 VAL A 78 -2.851 7.956 5.719 1.00 0.00 H new ATOM 0 HG23 VAL A 78 -4.543 8.003 6.268 1.00 0.00 H new