USER MOD reduce.3.24.130724 H: found=0, std=0, add=613, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 613 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 17 SER OG : rot -52:sc= 1.75 USER MOD Set 1.2: A 48 THR OG1 : rot -15:sc= 0.515 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.0114 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.0916 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot -82:sc= 1.44 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 40 TYR OH : rot 41:sc= 0.785 USER MOD Single : A 42 SER OG : rot 180:sc= 0.0177 USER MOD Single : A 46 MET CE :methyl -144:sc= -0.94 (180deg=-1.84!) USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 56 TYR OH : rot -11:sc= 1.1 USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 70 THR OG1 : rot -140:sc= -1.94! USER MOD Single : A 79 ASN :FLIP amide:sc= -1.11 F(o=-3.9!,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 30 N THR A 3 -14.465 7.581 -0.459 1.00 1.35 N ATOM 31 CA THR A 3 -13.336 8.021 0.284 1.00 1.15 C ATOM 32 C THR A 3 -12.128 7.216 -0.222 1.00 1.02 C ATOM 33 O THR A 3 -12.011 6.011 -0.018 1.00 1.25 O ATOM 34 CB THR A 3 -13.584 7.894 1.841 1.00 1.52 C ATOM 35 OG1 THR A 3 -12.513 8.503 2.582 1.00 2.18 O ATOM 36 CG2 THR A 3 -13.790 6.449 2.314 1.00 1.91 C ATOM 0 HA THR A 3 -13.144 9.083 0.130 1.00 1.15 H new ATOM 0 HB THR A 3 -14.515 8.425 2.036 1.00 1.52 H new ATOM 0 HG1 THR A 3 -12.688 8.414 3.542 1.00 2.18 H new ATOM 0 HG21 THR A 3 -13.954 6.439 3.391 1.00 1.91 H new ATOM 0 HG22 THR A 3 -14.657 6.021 1.811 1.00 1.91 H new ATOM 0 HG23 THR A 3 -12.905 5.859 2.076 1.00 1.91 H new ATOM 44 N LEU A 4 -11.295 7.876 -0.975 1.00 0.80 N ATOM 45 CA LEU A 4 -10.177 7.228 -1.599 1.00 0.74 C ATOM 46 C LEU A 4 -8.911 7.592 -0.893 1.00 0.68 C ATOM 47 O LEU A 4 -8.922 8.346 0.080 1.00 0.89 O ATOM 48 CB LEU A 4 -10.080 7.627 -3.073 1.00 0.74 C ATOM 49 CG LEU A 4 -11.301 7.323 -3.947 1.00 0.89 C ATOM 50 CD1 LEU A 4 -11.068 7.826 -5.356 1.00 1.00 C ATOM 51 CD2 LEU A 4 -11.603 5.829 -3.960 1.00 1.10 C ATOM 0 H LEU A 4 -11.371 8.874 -1.173 1.00 0.80 H new ATOM 0 HA LEU A 4 -10.325 6.150 -1.536 1.00 0.74 H new ATOM 0 HB2 LEU A 4 -9.882 8.698 -3.124 1.00 0.74 H new ATOM 0 HB3 LEU A 4 -9.216 7.123 -3.507 1.00 0.74 H new ATOM 0 HG LEU A 4 -12.164 7.838 -3.525 1.00 0.89 H new ATOM 0 HD11 LEU A 4 -11.941 7.605 -5.970 1.00 1.00 H new ATOM 0 HD12 LEU A 4 -10.902 8.903 -5.335 1.00 1.00 H new ATOM 0 HD13 LEU A 4 -10.193 7.332 -5.779 1.00 1.00 H new ATOM 0 HD21 LEU A 4 -12.474 5.639 -4.587 1.00 1.10 H new ATOM 0 HD22 LEU A 4 -10.745 5.288 -4.358 1.00 1.10 H new ATOM 0 HD23 LEU A 4 -11.807 5.490 -2.944 1.00 1.10 H new ATOM 63 N LEU A 5 -7.825 7.075 -1.381 1.00 0.59 N ATOM 64 CA LEU A 5 -6.544 7.356 -0.804 1.00 0.61 C ATOM 65 C LEU A 5 -5.828 8.347 -1.664 1.00 0.53 C ATOM 66 O LEU A 5 -5.847 8.233 -2.901 1.00 0.53 O ATOM 67 CB LEU A 5 -5.688 6.095 -0.701 1.00 0.76 C ATOM 68 CG LEU A 5 -6.209 4.961 0.149 1.00 0.75 C ATOM 69 CD1 LEU A 5 -5.204 3.836 0.146 1.00 1.16 C ATOM 70 CD2 LEU A 5 -6.472 5.424 1.560 1.00 1.48 C ATOM 0 H LEU A 5 -7.800 6.449 -2.186 1.00 0.59 H new ATOM 0 HA LEU A 5 -6.704 7.751 0.199 1.00 0.61 H new ATOM 0 HB2 LEU A 5 -5.530 5.713 -1.710 1.00 0.76 H new ATOM 0 HB3 LEU A 5 -4.711 6.383 -0.313 1.00 0.76 H new ATOM 0 HG LEU A 5 -7.152 4.609 -0.269 1.00 0.75 H new ATOM 0 HD11 LEU A 5 -5.576 3.015 0.759 1.00 1.16 H new ATOM 0 HD12 LEU A 5 -5.052 3.487 -0.875 1.00 1.16 H new ATOM 0 HD13 LEU A 5 -4.258 4.192 0.553 1.00 1.16 H new ATOM 0 HD21 LEU A 5 -6.847 4.590 2.153 1.00 1.48 H new ATOM 0 HD22 LEU A 5 -5.546 5.795 2.000 1.00 1.48 H new ATOM 0 HD23 LEU A 5 -7.214 6.223 1.549 1.00 1.48 H new ATOM 82 N THR A 6 -5.236 9.316 -1.047 1.00 0.60 N ATOM 83 CA THR A 6 -4.426 10.249 -1.742 1.00 0.62 C ATOM 84 C THR A 6 -3.002 9.702 -1.812 1.00 0.56 C ATOM 85 O THR A 6 -2.749 8.544 -1.427 1.00 0.55 O ATOM 86 CB THR A 6 -4.430 11.610 -1.030 1.00 0.80 C ATOM 87 OG1 THR A 6 -4.064 11.420 0.356 1.00 0.88 O ATOM 88 CG2 THR A 6 -5.805 12.264 -1.111 1.00 0.93 C ATOM 0 H THR A 6 -5.304 9.480 -0.042 1.00 0.60 H new ATOM 0 HA THR A 6 -4.823 10.393 -2.747 1.00 0.62 H new ATOM 0 HB THR A 6 -3.711 12.265 -1.522 1.00 0.80 H new ATOM 0 HG1 THR A 6 -4.063 12.285 0.816 1.00 0.88 H new ATOM 0 HG21 THR A 6 -5.781 13.226 -0.599 1.00 0.93 H new ATOM 0 HG22 THR A 6 -6.075 12.415 -2.156 1.00 0.93 H new ATOM 0 HG23 THR A 6 -6.543 11.619 -0.635 1.00 0.93 H new ATOM 96 N THR A 7 -2.083 10.504 -2.248 1.00 0.59 N ATOM 97 CA THR A 7 -0.712 10.117 -2.283 1.00 0.58 C ATOM 98 C THR A 7 -0.112 10.169 -0.880 1.00 0.47 C ATOM 99 O THR A 7 0.762 9.387 -0.542 1.00 0.45 O ATOM 100 CB THR A 7 0.035 11.042 -3.222 1.00 0.70 C ATOM 101 OG1 THR A 7 -0.476 12.367 -3.032 1.00 1.31 O ATOM 102 CG2 THR A 7 -0.156 10.615 -4.668 1.00 1.10 C ATOM 0 H THR A 7 -2.265 11.448 -2.590 1.00 0.59 H new ATOM 0 HA THR A 7 -0.627 9.092 -2.645 1.00 0.58 H new ATOM 0 HB THR A 7 1.102 11.006 -3.004 1.00 0.70 H new ATOM 0 HG1 THR A 7 -0.007 12.987 -3.628 1.00 1.31 H new ATOM 0 HG21 THR A 7 0.390 11.294 -5.323 1.00 1.10 H new ATOM 0 HG22 THR A 7 0.222 9.601 -4.801 1.00 1.10 H new ATOM 0 HG23 THR A 7 -1.216 10.643 -4.919 1.00 1.10 H new ATOM 110 N ASP A 8 -0.648 11.068 -0.054 1.00 0.52 N ATOM 111 CA ASP A 8 -0.184 11.249 1.320 1.00 0.54 C ATOM 112 C ASP A 8 -0.388 10.005 2.143 1.00 0.48 C ATOM 113 O ASP A 8 0.557 9.487 2.724 1.00 0.52 O ATOM 114 CB ASP A 8 -0.874 12.427 2.015 1.00 0.71 C ATOM 115 CG ASP A 8 -0.484 13.777 1.470 1.00 1.19 C ATOM 116 OD1 ASP A 8 0.549 14.335 1.897 1.00 1.67 O ATOM 117 OD2 ASP A 8 -1.209 14.321 0.616 1.00 1.79 O ATOM 0 H ASP A 8 -1.413 11.689 -0.318 1.00 0.52 H new ATOM 0 HA ASP A 8 0.882 11.463 1.249 1.00 0.54 H new ATOM 0 HB2 ASP A 8 -1.954 12.308 1.923 1.00 0.71 H new ATOM 0 HB3 ASP A 8 -0.640 12.395 3.079 1.00 0.71 H new ATOM 122 N ASP A 9 -1.610 9.495 2.164 1.00 0.50 N ATOM 123 CA ASP A 9 -1.916 8.322 2.988 1.00 0.59 C ATOM 124 C ASP A 9 -1.268 7.069 2.414 1.00 0.52 C ATOM 125 O ASP A 9 -0.836 6.185 3.158 1.00 0.60 O ATOM 126 CB ASP A 9 -3.420 8.119 3.164 1.00 0.80 C ATOM 127 CG ASP A 9 -3.739 7.113 4.260 1.00 1.24 C ATOM 128 OD1 ASP A 9 -2.987 7.057 5.266 1.00 2.00 O ATOM 129 OD2 ASP A 9 -4.762 6.436 4.177 1.00 1.68 O ATOM 0 H ASP A 9 -2.398 9.863 1.632 1.00 0.50 H new ATOM 0 HA ASP A 9 -1.496 8.508 3.976 1.00 0.59 H new ATOM 0 HB2 ASP A 9 -3.889 9.074 3.402 1.00 0.80 H new ATOM 0 HB3 ASP A 9 -3.852 7.778 2.223 1.00 0.80 H new ATOM 134 N LEU A 10 -1.159 7.021 1.085 1.00 0.46 N ATOM 135 CA LEU A 10 -0.488 5.916 0.408 1.00 0.48 C ATOM 136 C LEU A 10 0.984 5.902 0.816 1.00 0.45 C ATOM 137 O LEU A 10 1.549 4.856 1.134 1.00 0.51 O ATOM 138 CB LEU A 10 -0.611 6.064 -1.118 1.00 0.52 C ATOM 139 CG LEU A 10 0.038 4.962 -1.965 1.00 0.65 C ATOM 140 CD1 LEU A 10 -0.626 3.617 -1.713 1.00 1.07 C ATOM 141 CD2 LEU A 10 -0.013 5.321 -3.439 1.00 1.19 C ATOM 0 H LEU A 10 -1.528 7.736 0.458 1.00 0.46 H new ATOM 0 HA LEU A 10 -0.959 4.977 0.698 1.00 0.48 H new ATOM 0 HB2 LEU A 10 -1.670 6.111 -1.372 1.00 0.52 H new ATOM 0 HB3 LEU A 10 -0.171 7.019 -1.405 1.00 0.52 H new ATOM 0 HG LEU A 10 1.084 4.879 -1.669 1.00 0.65 H new ATOM 0 HD11 LEU A 10 -0.146 2.854 -2.326 1.00 1.07 H new ATOM 0 HD12 LEU A 10 -0.525 3.353 -0.660 1.00 1.07 H new ATOM 0 HD13 LEU A 10 -1.683 3.679 -1.972 1.00 1.07 H new ATOM 0 HD21 LEU A 10 0.452 4.527 -4.023 1.00 1.19 H new ATOM 0 HD22 LEU A 10 -1.051 5.439 -3.749 1.00 1.19 H new ATOM 0 HD23 LEU A 10 0.523 6.255 -3.605 1.00 1.19 H new ATOM 153 N ARG A 11 1.576 7.087 0.839 1.00 0.42 N ATOM 154 CA ARG A 11 2.951 7.269 1.255 1.00 0.47 C ATOM 155 C ARG A 11 3.100 6.835 2.698 1.00 0.47 C ATOM 156 O ARG A 11 3.977 6.047 3.018 1.00 0.53 O ATOM 157 CB ARG A 11 3.349 8.736 1.101 1.00 0.56 C ATOM 158 CG ARG A 11 4.788 9.066 1.452 1.00 0.83 C ATOM 159 CD ARG A 11 5.036 10.560 1.307 1.00 0.87 C ATOM 160 NE ARG A 11 4.180 11.331 2.213 1.00 0.97 N ATOM 161 CZ ARG A 11 3.422 12.370 1.868 1.00 1.40 C ATOM 162 NH1 ARG A 11 3.421 12.813 0.613 1.00 1.87 N ATOM 163 NH2 ARG A 11 2.666 12.968 2.786 1.00 1.87 N ATOM 0 H ARG A 11 1.109 7.952 0.567 1.00 0.42 H new ATOM 0 HA ARG A 11 3.605 6.662 0.629 1.00 0.47 H new ATOM 0 HB2 ARG A 11 3.168 9.037 0.069 1.00 0.56 H new ATOM 0 HB3 ARG A 11 2.693 9.339 1.729 1.00 0.56 H new ATOM 0 HG2 ARG A 11 5.002 8.752 2.474 1.00 0.83 H new ATOM 0 HG3 ARG A 11 5.465 8.513 0.801 1.00 0.83 H new ATOM 0 HD2 ARG A 11 6.083 10.779 1.517 1.00 0.87 H new ATOM 0 HD3 ARG A 11 4.847 10.864 0.277 1.00 0.87 H new ATOM 0 HE ARG A 11 4.163 11.047 3.193 1.00 0.97 H new ATOM 0 HH11 ARG A 11 4.003 12.356 -0.090 1.00 1.87 H new ATOM 0 HH12 ARG A 11 2.839 13.609 0.354 1.00 1.87 H new ATOM 0 HH21 ARG A 11 2.669 12.630 3.748 1.00 1.87 H new ATOM 0 HH22 ARG A 11 2.084 13.764 2.527 1.00 1.87 H new ATOM 177 N ARG A 12 2.191 7.312 3.555 1.00 0.46 N ATOM 178 CA ARG A 12 2.217 6.985 4.979 1.00 0.52 C ATOM 179 C ARG A 12 2.124 5.498 5.224 1.00 0.55 C ATOM 180 O ARG A 12 2.733 5.001 6.136 1.00 0.65 O ATOM 181 CB ARG A 12 1.132 7.697 5.775 1.00 0.53 C ATOM 182 CG ARG A 12 1.226 9.203 5.760 1.00 1.03 C ATOM 183 CD ARG A 12 0.310 9.808 6.797 1.00 1.16 C ATOM 184 NE ARG A 12 0.737 9.459 8.159 1.00 1.72 N ATOM 185 CZ ARG A 12 -0.009 9.553 9.263 1.00 2.32 C ATOM 186 NH1 ARG A 12 -1.318 9.812 9.189 1.00 2.40 N ATOM 187 NH2 ARG A 12 0.548 9.308 10.431 1.00 3.33 N ATOM 0 H ARG A 12 1.426 7.929 3.282 1.00 0.46 H new ATOM 0 HA ARG A 12 3.184 7.343 5.332 1.00 0.52 H new ATOM 0 HB2 ARG A 12 0.159 7.403 5.381 1.00 0.53 H new ATOM 0 HB3 ARG A 12 1.174 7.354 6.809 1.00 0.53 H new ATOM 0 HG2 ARG A 12 2.254 9.510 5.953 1.00 1.03 H new ATOM 0 HG3 ARG A 12 0.962 9.579 4.771 1.00 1.03 H new ATOM 0 HD2 ARG A 12 0.297 10.892 6.685 1.00 1.16 H new ATOM 0 HD3 ARG A 12 -0.709 9.458 6.633 1.00 1.16 H new ATOM 0 HE ARG A 12 1.690 9.113 8.272 1.00 1.72 H new ATOM 0 HH11 ARG A 12 -1.762 9.941 8.280 1.00 2.40 H new ATOM 0 HH12 ARG A 12 -1.873 9.881 10.042 1.00 2.40 H new ATOM 0 HH21 ARG A 12 1.534 9.051 10.482 1.00 3.33 H new ATOM 0 HH22 ARG A 12 -0.006 9.375 11.285 1.00 3.33 H new ATOM 201 N ALA A 13 1.370 4.795 4.401 1.00 0.52 N ATOM 202 CA ALA A 13 1.252 3.346 4.518 1.00 0.58 C ATOM 203 C ALA A 13 2.632 2.681 4.377 1.00 0.59 C ATOM 204 O ALA A 13 3.058 1.901 5.246 1.00 0.67 O ATOM 205 CB ALA A 13 0.280 2.818 3.481 1.00 0.62 C ATOM 0 H ALA A 13 0.826 5.202 3.640 1.00 0.52 H new ATOM 0 HA ALA A 13 0.863 3.100 5.506 1.00 0.58 H new ATOM 0 HB1 ALA A 13 0.199 1.735 3.576 1.00 0.62 H new ATOM 0 HB2 ALA A 13 -0.699 3.270 3.637 1.00 0.62 H new ATOM 0 HB3 ALA A 13 0.641 3.068 2.483 1.00 0.62 H new ATOM 211 N LEU A 14 3.341 3.037 3.310 1.00 0.56 N ATOM 212 CA LEU A 14 4.693 2.558 3.068 1.00 0.63 C ATOM 213 C LEU A 14 5.695 3.155 4.075 1.00 0.73 C ATOM 214 O LEU A 14 6.802 2.661 4.229 1.00 0.95 O ATOM 215 CB LEU A 14 5.135 2.850 1.623 1.00 0.64 C ATOM 216 CG LEU A 14 4.530 1.973 0.500 1.00 0.72 C ATOM 217 CD1 LEU A 14 3.024 2.121 0.353 1.00 1.05 C ATOM 218 CD2 LEU A 14 5.231 2.232 -0.818 1.00 1.24 C ATOM 0 H LEU A 14 2.991 3.667 2.589 1.00 0.56 H new ATOM 0 HA LEU A 14 4.683 1.477 3.210 1.00 0.63 H new ATOM 0 HB2 LEU A 14 4.897 3.891 1.402 1.00 0.64 H new ATOM 0 HB3 LEU A 14 6.220 2.754 1.577 1.00 0.64 H new ATOM 0 HG LEU A 14 4.700 0.939 0.799 1.00 0.72 H new ATOM 0 HD11 LEU A 14 2.672 1.477 -0.453 1.00 1.05 H new ATOM 0 HD12 LEU A 14 2.538 1.835 1.285 1.00 1.05 H new ATOM 0 HD13 LEU A 14 2.781 3.158 0.121 1.00 1.05 H new ATOM 0 HD21 LEU A 14 4.790 1.606 -1.594 1.00 1.24 H new ATOM 0 HD22 LEU A 14 5.117 3.281 -1.091 1.00 1.24 H new ATOM 0 HD23 LEU A 14 6.291 1.996 -0.719 1.00 1.24 H new ATOM 230 N VAL A 15 5.312 4.228 4.716 1.00 0.69 N ATOM 231 CA VAL A 15 6.100 4.818 5.781 1.00 0.80 C ATOM 232 C VAL A 15 5.971 3.958 7.044 1.00 0.85 C ATOM 233 O VAL A 15 6.979 3.530 7.618 1.00 1.00 O ATOM 234 CB VAL A 15 5.651 6.299 6.062 1.00 0.85 C ATOM 235 CG1 VAL A 15 6.211 6.821 7.372 1.00 0.98 C ATOM 236 CG2 VAL A 15 6.122 7.207 4.948 1.00 0.93 C ATOM 0 H VAL A 15 4.443 4.724 4.518 1.00 0.69 H new ATOM 0 HA VAL A 15 7.145 4.848 5.474 1.00 0.80 H new ATOM 0 HB VAL A 15 4.563 6.296 6.120 1.00 0.85 H new ATOM 0 HG11 VAL A 15 5.877 7.847 7.528 1.00 0.98 H new ATOM 0 HG12 VAL A 15 5.859 6.196 8.193 1.00 0.98 H new ATOM 0 HG13 VAL A 15 7.300 6.795 7.338 1.00 0.98 H new ATOM 0 HG21 VAL A 15 5.805 8.230 5.154 1.00 0.93 H new ATOM 0 HG22 VAL A 15 7.209 7.170 4.884 1.00 0.93 H new ATOM 0 HG23 VAL A 15 5.691 6.877 4.003 1.00 0.93 H new ATOM 246 N GLU A 16 4.743 3.699 7.454 1.00 0.83 N ATOM 247 CA GLU A 16 4.442 2.942 8.668 1.00 0.98 C ATOM 248 C GLU A 16 5.052 1.543 8.644 1.00 1.01 C ATOM 249 O GLU A 16 5.635 1.105 9.637 1.00 1.21 O ATOM 250 CB GLU A 16 2.934 2.849 8.898 1.00 1.12 C ATOM 251 CG GLU A 16 2.239 4.191 9.029 1.00 1.25 C ATOM 252 CD GLU A 16 2.773 5.026 10.155 1.00 1.62 C ATOM 253 OE1 GLU A 16 2.297 4.880 11.298 1.00 1.93 O ATOM 254 OE2 GLU A 16 3.666 5.855 9.927 1.00 2.18 O ATOM 0 H GLU A 16 3.912 4.010 6.951 1.00 0.83 H new ATOM 0 HA GLU A 16 4.895 3.488 9.495 1.00 0.98 H new ATOM 0 HB2 GLU A 16 2.485 2.300 8.070 1.00 1.12 H new ATOM 0 HB3 GLU A 16 2.751 2.268 9.802 1.00 1.12 H new ATOM 0 HG2 GLU A 16 2.347 4.741 8.094 1.00 1.25 H new ATOM 0 HG3 GLU A 16 1.172 4.027 9.181 1.00 1.25 H new ATOM 261 N SER A 17 4.948 0.855 7.517 1.00 0.92 N ATOM 262 CA SER A 17 5.491 -0.499 7.389 1.00 1.03 C ATOM 263 C SER A 17 7.034 -0.509 7.329 1.00 1.14 C ATOM 264 O SER A 17 7.669 -1.557 7.503 1.00 1.40 O ATOM 265 CB SER A 17 4.893 -1.179 6.163 1.00 0.97 C ATOM 266 OG SER A 17 3.477 -1.202 6.259 1.00 1.65 O ATOM 0 H SER A 17 4.493 1.208 6.675 1.00 0.92 H new ATOM 0 HA SER A 17 5.212 -1.057 8.283 1.00 1.03 H new ATOM 0 HB2 SER A 17 5.195 -0.649 5.260 1.00 0.97 H new ATOM 0 HB3 SER A 17 5.276 -2.196 6.079 1.00 0.97 H new ATOM 0 HG SER A 17 3.214 -1.586 7.121 1.00 1.65 H new ATOM 272 N ALA A 18 7.622 0.649 7.099 1.00 1.07 N ATOM 273 CA ALA A 18 9.057 0.770 7.026 1.00 1.24 C ATOM 274 C ALA A 18 9.623 1.143 8.389 1.00 1.33 C ATOM 275 O ALA A 18 10.634 0.594 8.826 1.00 1.59 O ATOM 276 CB ALA A 18 9.439 1.795 5.988 1.00 1.29 C ATOM 0 H ALA A 18 7.118 1.525 6.959 1.00 1.07 H new ATOM 0 HA ALA A 18 9.480 -0.191 6.732 1.00 1.24 H new ATOM 0 HB1 ALA A 18 10.525 1.878 5.941 1.00 1.29 H new ATOM 0 HB2 ALA A 18 9.056 1.487 5.015 1.00 1.29 H new ATOM 0 HB3 ALA A 18 9.012 2.761 6.257 1.00 1.29 H new ATOM 282 N GLY A 19 8.970 2.072 9.049 1.00 1.34 N ATOM 283 CA GLY A 19 9.380 2.463 10.374 1.00 1.54 C ATOM 284 C GLY A 19 10.247 3.699 10.374 1.00 1.61 C ATOM 285 O GLY A 19 11.242 3.770 9.636 1.00 2.24 O ATOM 0 H GLY A 19 8.155 2.569 8.689 1.00 1.34 H new ATOM 0 HA2 GLY A 19 8.496 2.644 10.985 1.00 1.54 H new ATOM 0 HA3 GLY A 19 9.925 1.641 10.839 1.00 1.54 H new ATOM 289 N GLU A 20 9.839 4.689 11.178 1.00 1.53 N ATOM 290 CA GLU A 20 10.551 5.969 11.377 1.00 1.66 C ATOM 291 C GLU A 20 10.685 6.774 10.086 1.00 1.69 C ATOM 292 O GLU A 20 11.508 7.687 10.015 1.00 2.04 O ATOM 293 CB GLU A 20 11.944 5.751 12.002 1.00 2.11 C ATOM 294 CG GLU A 20 11.937 5.132 13.390 1.00 2.61 C ATOM 295 CD GLU A 20 11.145 5.941 14.381 1.00 3.24 C ATOM 296 OE1 GLU A 20 11.574 7.057 14.743 1.00 3.36 O ATOM 297 OE2 GLU A 20 10.085 5.474 14.832 1.00 3.97 O ATOM 0 H GLU A 20 8.981 4.625 11.726 1.00 1.53 H new ATOM 0 HA GLU A 20 9.938 6.547 12.069 1.00 1.66 H new ATOM 0 HB2 GLU A 20 12.527 5.112 11.339 1.00 2.11 H new ATOM 0 HB3 GLU A 20 12.457 6.711 12.052 1.00 2.11 H new ATOM 0 HG2 GLU A 20 11.521 4.126 13.333 1.00 2.61 H new ATOM 0 HG3 GLU A 20 12.963 5.033 13.745 1.00 2.61 H new ATOM 304 N THR A 21 9.820 6.496 9.116 1.00 1.88 N ATOM 305 CA THR A 21 9.907 7.099 7.794 1.00 2.20 C ATOM 306 C THR A 21 11.271 6.735 7.159 1.00 2.10 C ATOM 307 O THR A 21 12.250 7.497 7.247 1.00 2.75 O ATOM 308 CB THR A 21 9.704 8.645 7.846 1.00 2.92 C ATOM 309 OG1 THR A 21 8.469 8.945 8.530 1.00 3.25 O ATOM 310 CG2 THR A 21 9.645 9.238 6.439 1.00 3.47 C ATOM 0 H THR A 21 9.041 5.847 9.226 1.00 1.88 H new ATOM 0 HA THR A 21 9.102 6.701 7.176 1.00 2.20 H new ATOM 0 HB THR A 21 10.549 9.082 8.377 1.00 2.92 H new ATOM 0 HG1 THR A 21 8.342 9.916 8.565 1.00 3.25 H new ATOM 0 HG21 THR A 21 9.503 10.317 6.504 1.00 3.47 H new ATOM 0 HG22 THR A 21 10.577 9.026 5.915 1.00 3.47 H new ATOM 0 HG23 THR A 21 8.813 8.795 5.892 1.00 3.47 H new ATOM 318 N ASP A 22 11.333 5.504 6.651 1.00 1.66 N ATOM 319 CA ASP A 22 12.536 4.925 6.018 1.00 1.92 C ATOM 320 C ASP A 22 13.228 5.892 5.066 1.00 2.00 C ATOM 321 O ASP A 22 14.315 6.383 5.363 1.00 2.52 O ATOM 322 CB ASP A 22 12.167 3.641 5.293 1.00 2.44 C ATOM 323 CG ASP A 22 13.303 3.042 4.514 1.00 3.14 C ATOM 324 OD1 ASP A 22 14.367 2.790 5.111 1.00 3.81 O ATOM 325 OD2 ASP A 22 13.160 2.829 3.304 1.00 3.47 O ATOM 0 H ASP A 22 10.539 4.864 6.664 1.00 1.66 H new ATOM 0 HA ASP A 22 13.249 4.710 6.814 1.00 1.92 H new ATOM 0 HB2 ASP A 22 11.812 2.912 6.021 1.00 2.44 H new ATOM 0 HB3 ASP A 22 11.338 3.842 4.614 1.00 2.44 H new ATOM 330 N GLY A 23 12.601 6.185 3.951 1.00 1.96 N ATOM 331 CA GLY A 23 13.190 7.139 3.052 1.00 2.29 C ATOM 332 C GLY A 23 13.640 6.543 1.760 1.00 1.79 C ATOM 333 O GLY A 23 14.665 6.930 1.214 1.00 2.14 O ATOM 0 H GLY A 23 11.710 5.788 3.653 1.00 1.96 H new ATOM 0 HA2 GLY A 23 12.466 7.927 2.846 1.00 2.29 H new ATOM 0 HA3 GLY A 23 14.042 7.609 3.542 1.00 2.29 H new ATOM 337 N THR A 24 12.879 5.634 1.256 1.00 1.42 N ATOM 338 CA THR A 24 13.146 4.962 0.009 1.00 1.57 C ATOM 339 C THR A 24 12.703 5.826 -1.190 1.00 1.79 C ATOM 340 O THR A 24 12.174 5.311 -2.180 1.00 2.50 O ATOM 341 CB THR A 24 12.339 3.681 0.048 1.00 2.00 C ATOM 342 OG1 THR A 24 11.585 3.674 1.298 1.00 2.76 O ATOM 343 CG2 THR A 24 13.256 2.511 0.039 1.00 2.01 C ATOM 0 H THR A 24 12.021 5.319 1.709 1.00 1.42 H new ATOM 0 HA THR A 24 14.212 4.771 -0.112 1.00 1.57 H new ATOM 0 HB THR A 24 11.676 3.624 -0.815 1.00 2.00 H new ATOM 0 HG1 THR A 24 12.162 3.364 2.027 1.00 2.76 H new ATOM 0 HG21 THR A 24 12.672 1.591 0.067 1.00 2.01 H new ATOM 0 HG22 THR A 24 13.861 2.530 -0.868 1.00 2.01 H new ATOM 0 HG23 THR A 24 13.909 2.553 0.911 1.00 2.01 H new ATOM 351 N ASP A 25 13.047 7.125 -1.114 1.00 1.60 N ATOM 352 CA ASP A 25 12.581 8.164 -2.043 1.00 1.91 C ATOM 353 C ASP A 25 11.097 8.012 -2.238 1.00 1.36 C ATOM 354 O ASP A 25 10.601 7.620 -3.301 1.00 1.34 O ATOM 355 CB ASP A 25 13.328 8.185 -3.376 1.00 2.62 C ATOM 356 CG ASP A 25 12.913 9.362 -4.241 1.00 3.27 C ATOM 357 OD1 ASP A 25 12.835 10.495 -3.722 1.00 3.79 O ATOM 358 OD2 ASP A 25 12.676 9.182 -5.454 1.00 3.69 O ATOM 0 H ASP A 25 13.669 7.486 -0.390 1.00 1.60 H new ATOM 0 HA ASP A 25 12.801 9.132 -1.592 1.00 1.91 H new ATOM 0 HB2 ASP A 25 14.401 8.232 -3.190 1.00 2.62 H new ATOM 0 HB3 ASP A 25 13.138 7.256 -3.913 1.00 2.62 H new ATOM 363 N LEU A 26 10.403 8.242 -1.173 1.00 1.18 N ATOM 364 CA LEU A 26 9.000 7.988 -1.105 1.00 0.83 C ATOM 365 C LEU A 26 8.269 9.303 -0.902 1.00 0.82 C ATOM 366 O LEU A 26 7.049 9.367 -0.892 1.00 0.85 O ATOM 367 CB LEU A 26 8.783 7.082 0.101 1.00 1.19 C ATOM 368 CG LEU A 26 7.480 6.326 0.181 1.00 0.80 C ATOM 369 CD1 LEU A 26 7.442 5.246 -0.889 1.00 0.94 C ATOM 370 CD2 LEU A 26 7.332 5.729 1.559 1.00 0.87 C ATOM 0 H LEU A 26 10.800 8.617 -0.312 1.00 1.18 H new ATOM 0 HA LEU A 26 8.627 7.521 -2.017 1.00 0.83 H new ATOM 0 HB2 LEU A 26 9.595 6.355 0.126 1.00 1.19 H new ATOM 0 HB3 LEU A 26 8.873 7.692 1.000 1.00 1.19 H new ATOM 0 HG LEU A 26 6.647 7.006 0.005 1.00 0.80 H new ATOM 0 HD11 LEU A 26 6.498 4.704 -0.826 1.00 0.94 H new ATOM 0 HD12 LEU A 26 7.531 5.706 -1.873 1.00 0.94 H new ATOM 0 HD13 LEU A 26 8.269 4.553 -0.736 1.00 0.94 H new ATOM 0 HD21 LEU A 26 6.391 5.182 1.619 1.00 0.87 H new ATOM 0 HD22 LEU A 26 8.161 5.048 1.751 1.00 0.87 H new ATOM 0 HD23 LEU A 26 7.337 6.526 2.303 1.00 0.87 H new ATOM 382 N SER A 27 9.040 10.347 -0.758 1.00 0.91 N ATOM 383 CA SER A 27 8.528 11.662 -0.455 1.00 0.99 C ATOM 384 C SER A 27 8.340 12.536 -1.689 1.00 1.04 C ATOM 385 O SER A 27 8.288 13.767 -1.601 1.00 1.44 O ATOM 386 CB SER A 27 9.431 12.321 0.545 1.00 1.16 C ATOM 387 OG SER A 27 9.454 11.588 1.773 1.00 1.55 O ATOM 0 H SER A 27 10.055 10.311 -0.848 1.00 0.91 H new ATOM 0 HA SER A 27 7.531 11.540 -0.033 1.00 0.99 H new ATOM 0 HB2 SER A 27 10.440 12.390 0.139 1.00 1.16 H new ATOM 0 HB3 SER A 27 9.092 13.340 0.731 1.00 1.16 H new ATOM 0 HG SER A 27 10.050 12.035 2.410 1.00 1.55 H new ATOM 393 N GLY A 28 8.184 11.916 -2.808 1.00 1.36 N ATOM 394 CA GLY A 28 7.946 12.631 -4.029 1.00 1.53 C ATOM 395 C GLY A 28 6.858 11.959 -4.807 1.00 1.44 C ATOM 396 O GLY A 28 5.787 11.647 -4.251 1.00 2.11 O ATOM 0 H GLY A 28 8.216 10.902 -2.910 1.00 1.36 H new ATOM 0 HA2 GLY A 28 7.665 13.661 -3.809 1.00 1.53 H new ATOM 0 HA3 GLY A 28 8.859 12.669 -4.623 1.00 1.53 H new ATOM 400 N ASP A 29 7.106 11.728 -6.056 1.00 1.11 N ATOM 401 CA ASP A 29 6.190 11.001 -6.897 1.00 1.05 C ATOM 402 C ASP A 29 6.652 9.553 -6.881 1.00 0.88 C ATOM 403 O ASP A 29 7.834 9.274 -7.142 1.00 1.07 O ATOM 404 CB ASP A 29 6.194 11.592 -8.308 1.00 1.32 C ATOM 405 CG ASP A 29 5.151 10.991 -9.204 1.00 1.67 C ATOM 406 OD1 ASP A 29 3.965 11.158 -8.921 1.00 2.27 O ATOM 407 OD2 ASP A 29 5.513 10.342 -10.222 1.00 2.12 O ATOM 0 H ASP A 29 7.954 12.038 -6.531 1.00 1.11 H new ATOM 0 HA ASP A 29 5.163 11.068 -6.539 1.00 1.05 H new ATOM 0 HB2 ASP A 29 6.033 12.668 -8.245 1.00 1.32 H new ATOM 0 HB3 ASP A 29 7.177 11.443 -8.755 1.00 1.32 H new ATOM 412 N PHE A 30 5.770 8.637 -6.543 1.00 0.67 N ATOM 413 CA PHE A 30 6.205 7.277 -6.269 1.00 0.55 C ATOM 414 C PHE A 30 5.262 6.177 -6.781 1.00 0.42 C ATOM 415 O PHE A 30 5.472 5.006 -6.476 1.00 0.41 O ATOM 416 CB PHE A 30 6.444 7.112 -4.750 1.00 0.56 C ATOM 417 CG PHE A 30 5.221 7.318 -3.888 1.00 0.54 C ATOM 418 CD1 PHE A 30 4.816 8.593 -3.530 1.00 0.68 C ATOM 419 CD2 PHE A 30 4.477 6.236 -3.444 1.00 0.52 C ATOM 420 CE1 PHE A 30 3.703 8.782 -2.744 1.00 0.74 C ATOM 421 CE2 PHE A 30 3.365 6.420 -2.657 1.00 0.60 C ATOM 422 CZ PHE A 30 2.975 7.695 -2.310 1.00 0.69 C ATOM 0 H PHE A 30 4.767 8.799 -6.452 1.00 0.67 H new ATOM 0 HA PHE A 30 7.129 7.139 -6.830 1.00 0.55 H new ATOM 0 HB2 PHE A 30 6.837 6.112 -4.565 1.00 0.56 H new ATOM 0 HB3 PHE A 30 7.213 7.819 -4.439 1.00 0.56 H new ATOM 0 HD1 PHE A 30 5.380 9.448 -3.872 1.00 0.68 H new ATOM 0 HD2 PHE A 30 4.775 5.235 -3.720 1.00 0.52 H new ATOM 0 HE1 PHE A 30 3.400 9.781 -2.467 1.00 0.74 H new ATOM 0 HE2 PHE A 30 2.799 5.568 -2.312 1.00 0.60 H new ATOM 0 HZ PHE A 30 2.098 7.843 -1.697 1.00 0.69 H new ATOM 432 N LEU A 31 4.252 6.515 -7.567 1.00 0.39 N ATOM 433 CA LEU A 31 3.334 5.475 -8.087 1.00 0.35 C ATOM 434 C LEU A 31 4.043 4.489 -9.015 1.00 0.38 C ATOM 435 O LEU A 31 3.654 3.322 -9.105 1.00 0.50 O ATOM 436 CB LEU A 31 2.085 6.062 -8.776 1.00 0.39 C ATOM 437 CG LEU A 31 0.846 6.317 -7.890 1.00 0.54 C ATOM 438 CD1 LEU A 31 1.135 7.280 -6.754 1.00 1.17 C ATOM 439 CD2 LEU A 31 -0.312 6.820 -8.737 1.00 1.45 C ATOM 0 H LEU A 31 4.038 7.468 -7.861 1.00 0.39 H new ATOM 0 HA LEU A 31 2.992 4.928 -7.208 1.00 0.35 H new ATOM 0 HB2 LEU A 31 2.368 7.006 -9.241 1.00 0.39 H new ATOM 0 HB3 LEU A 31 1.793 5.386 -9.579 1.00 0.39 H new ATOM 0 HG LEU A 31 0.571 5.365 -7.436 1.00 0.54 H new ATOM 0 HD11 LEU A 31 0.232 7.425 -6.161 1.00 1.17 H new ATOM 0 HD12 LEU A 31 1.922 6.870 -6.121 1.00 1.17 H new ATOM 0 HD13 LEU A 31 1.459 8.237 -7.162 1.00 1.17 H new ATOM 0 HD21 LEU A 31 -1.179 6.996 -8.100 1.00 1.45 H new ATOM 0 HD22 LEU A 31 -0.027 7.751 -9.227 1.00 1.45 H new ATOM 0 HD23 LEU A 31 -0.561 6.074 -9.492 1.00 1.45 H new ATOM 451 N ASP A 32 5.104 4.954 -9.650 1.00 0.44 N ATOM 452 CA ASP A 32 5.884 4.139 -10.592 1.00 0.57 C ATOM 453 C ASP A 32 7.019 3.375 -9.904 1.00 0.48 C ATOM 454 O ASP A 32 7.891 2.806 -10.572 1.00 0.54 O ATOM 455 CB ASP A 32 6.450 4.996 -11.744 1.00 0.84 C ATOM 456 CG ASP A 32 7.459 6.029 -11.299 1.00 1.69 C ATOM 457 OD1 ASP A 32 7.067 7.093 -10.789 1.00 2.24 O ATOM 458 OD2 ASP A 32 8.671 5.779 -11.434 1.00 2.45 O ATOM 0 H ASP A 32 5.457 5.904 -9.534 1.00 0.44 H new ATOM 0 HA ASP A 32 5.191 3.406 -11.005 1.00 0.57 H new ATOM 0 HB2 ASP A 32 6.917 4.339 -12.478 1.00 0.84 H new ATOM 0 HB3 ASP A 32 5.625 5.501 -12.247 1.00 0.84 H new ATOM 463 N LEU A 33 7.023 3.357 -8.572 1.00 0.43 N ATOM 464 CA LEU A 33 8.013 2.563 -7.847 1.00 0.40 C ATOM 465 C LEU A 33 7.680 1.099 -7.978 1.00 0.33 C ATOM 466 O LEU A 33 6.575 0.735 -8.349 1.00 0.36 O ATOM 467 CB LEU A 33 8.074 2.899 -6.352 1.00 0.44 C ATOM 468 CG LEU A 33 8.579 4.278 -5.952 1.00 0.57 C ATOM 469 CD1 LEU A 33 8.599 4.399 -4.438 1.00 0.67 C ATOM 470 CD2 LEU A 33 9.963 4.518 -6.507 1.00 0.71 C ATOM 0 H LEU A 33 6.367 3.871 -7.984 1.00 0.43 H new ATOM 0 HA LEU A 33 8.981 2.799 -8.289 1.00 0.40 H new ATOM 0 HB2 LEU A 33 7.072 2.778 -5.941 1.00 0.44 H new ATOM 0 HB3 LEU A 33 8.709 2.157 -5.868 1.00 0.44 H new ATOM 0 HG LEU A 33 7.906 5.030 -6.365 1.00 0.57 H new ATOM 0 HD11 LEU A 33 8.961 5.388 -4.157 1.00 0.67 H new ATOM 0 HD12 LEU A 33 7.591 4.257 -4.048 1.00 0.67 H new ATOM 0 HD13 LEU A 33 9.259 3.639 -4.021 1.00 0.67 H new ATOM 0 HD21 LEU A 33 10.307 5.509 -6.211 1.00 0.71 H new ATOM 0 HD22 LEU A 33 10.647 3.764 -6.117 1.00 0.71 H new ATOM 0 HD23 LEU A 33 9.935 4.454 -7.595 1.00 0.71 H new ATOM 482 N ARG A 34 8.611 0.277 -7.669 1.00 0.31 N ATOM 483 CA ARG A 34 8.414 -1.136 -7.698 1.00 0.32 C ATOM 484 C ARG A 34 8.814 -1.693 -6.372 1.00 0.36 C ATOM 485 O ARG A 34 9.905 -1.392 -5.876 1.00 0.48 O ATOM 486 CB ARG A 34 9.226 -1.773 -8.829 1.00 0.43 C ATOM 487 CG ARG A 34 8.773 -1.335 -10.211 1.00 0.59 C ATOM 488 CD ARG A 34 9.640 -1.912 -11.302 1.00 0.89 C ATOM 489 NE ARG A 34 9.139 -1.541 -12.626 1.00 1.94 N ATOM 490 CZ ARG A 34 9.827 -1.573 -13.765 1.00 2.65 C ATOM 491 NH1 ARG A 34 11.129 -1.833 -13.774 1.00 2.65 N ATOM 492 NH2 ARG A 34 9.198 -1.302 -14.898 1.00 3.76 N ATOM 0 H ARG A 34 9.548 0.563 -7.384 1.00 0.31 H new ATOM 0 HA ARG A 34 7.365 -1.361 -7.888 1.00 0.32 H new ATOM 0 HB2 ARG A 34 10.278 -1.518 -8.701 1.00 0.43 H new ATOM 0 HB3 ARG A 34 9.150 -2.858 -8.756 1.00 0.43 H new ATOM 0 HG2 ARG A 34 7.740 -1.644 -10.368 1.00 0.59 H new ATOM 0 HG3 ARG A 34 8.793 -0.247 -10.270 1.00 0.59 H new ATOM 0 HD2 ARG A 34 10.663 -1.555 -11.184 1.00 0.89 H new ATOM 0 HD3 ARG A 34 9.668 -2.998 -11.212 1.00 0.89 H new ATOM 0 HE ARG A 34 8.170 -1.228 -12.681 1.00 1.94 H new ATOM 0 HH11 ARG A 34 11.619 -2.013 -12.898 1.00 2.65 H new ATOM 0 HH12 ARG A 34 11.639 -1.853 -14.657 1.00 2.65 H new ATOM 0 HH21 ARG A 34 8.204 -1.074 -14.887 1.00 3.76 H new ATOM 0 HH22 ARG A 34 9.708 -1.321 -15.781 1.00 3.76 H new ATOM 506 N PHE A 35 7.948 -2.500 -5.783 1.00 0.35 N ATOM 507 CA PHE A 35 8.216 -3.091 -4.474 1.00 0.41 C ATOM 508 C PHE A 35 9.458 -3.971 -4.505 1.00 0.48 C ATOM 509 O PHE A 35 10.152 -4.118 -3.501 1.00 0.54 O ATOM 510 CB PHE A 35 6.996 -3.832 -3.924 1.00 0.41 C ATOM 511 CG PHE A 35 5.843 -2.920 -3.588 1.00 0.39 C ATOM 512 CD1 PHE A 35 5.991 -1.895 -2.685 1.00 0.40 C ATOM 513 CD2 PHE A 35 4.609 -3.102 -4.177 1.00 0.42 C ATOM 514 CE1 PHE A 35 4.937 -1.063 -2.379 1.00 0.44 C ATOM 515 CE2 PHE A 35 3.551 -2.276 -3.878 1.00 0.46 C ATOM 516 CZ PHE A 35 3.737 -1.229 -2.962 1.00 0.46 C ATOM 0 H PHE A 35 7.050 -2.764 -6.188 1.00 0.35 H new ATOM 0 HA PHE A 35 8.421 -2.274 -3.782 1.00 0.41 H new ATOM 0 HB2 PHE A 35 6.666 -4.568 -4.657 1.00 0.41 H new ATOM 0 HB3 PHE A 35 7.287 -4.382 -3.029 1.00 0.41 H new ATOM 0 HD1 PHE A 35 6.948 -1.740 -2.208 1.00 0.40 H new ATOM 0 HD2 PHE A 35 4.472 -3.906 -4.885 1.00 0.42 H new ATOM 0 HE1 PHE A 35 5.076 -0.267 -1.662 1.00 0.44 H new ATOM 0 HE2 PHE A 35 2.588 -2.431 -4.343 1.00 0.46 H new ATOM 0 HZ PHE A 35 2.921 -0.561 -2.727 1.00 0.46 H new ATOM 526 N GLU A 36 9.744 -4.498 -5.691 1.00 0.56 N ATOM 527 CA GLU A 36 10.956 -5.264 -5.976 1.00 0.70 C ATOM 528 C GLU A 36 12.203 -4.438 -5.608 1.00 0.69 C ATOM 529 O GLU A 36 13.099 -4.902 -4.898 1.00 0.80 O ATOM 530 CB GLU A 36 11.019 -5.543 -7.481 1.00 0.88 C ATOM 531 CG GLU A 36 9.867 -6.346 -8.049 1.00 1.65 C ATOM 532 CD GLU A 36 9.885 -7.770 -7.596 1.00 2.01 C ATOM 533 OE1 GLU A 36 10.703 -8.555 -8.090 1.00 2.71 O ATOM 534 OE2 GLU A 36 9.068 -8.134 -6.728 1.00 2.26 O ATOM 0 H GLU A 36 9.128 -4.404 -6.499 1.00 0.56 H new ATOM 0 HA GLU A 36 10.933 -6.188 -5.399 1.00 0.70 H new ATOM 0 HB2 GLU A 36 11.067 -4.589 -8.007 1.00 0.88 H new ATOM 0 HB3 GLU A 36 11.947 -6.073 -7.695 1.00 0.88 H new ATOM 0 HG2 GLU A 36 8.925 -5.885 -7.751 1.00 1.65 H new ATOM 0 HG3 GLU A 36 9.908 -6.314 -9.138 1.00 1.65 H new ATOM 541 N ASP A 37 12.217 -3.197 -6.075 1.00 0.67 N ATOM 542 CA ASP A 37 13.370 -2.309 -5.922 1.00 0.76 C ATOM 543 C ASP A 37 13.412 -1.687 -4.548 1.00 0.72 C ATOM 544 O ASP A 37 14.476 -1.578 -3.931 1.00 0.87 O ATOM 545 CB ASP A 37 13.343 -1.202 -6.979 1.00 0.88 C ATOM 546 CG ASP A 37 14.531 -0.263 -6.880 1.00 1.13 C ATOM 547 OD1 ASP A 37 15.576 -0.535 -7.513 1.00 1.43 O ATOM 548 OD2 ASP A 37 14.449 0.764 -6.185 1.00 1.61 O ATOM 0 H ASP A 37 11.432 -2.774 -6.571 1.00 0.67 H new ATOM 0 HA ASP A 37 14.265 -2.917 -6.055 1.00 0.76 H new ATOM 0 HB2 ASP A 37 13.325 -1.654 -7.971 1.00 0.88 H new ATOM 0 HB3 ASP A 37 12.423 -0.628 -6.873 1.00 0.88 H new ATOM 553 N ILE A 38 12.256 -1.303 -4.042 1.00 0.59 N ATOM 554 CA ILE A 38 12.196 -0.643 -2.746 1.00 0.62 C ATOM 555 C ILE A 38 12.133 -1.626 -1.576 1.00 0.60 C ATOM 556 O ILE A 38 11.766 -1.251 -0.467 1.00 0.66 O ATOM 557 CB ILE A 38 11.062 0.417 -2.640 1.00 0.61 C ATOM 558 CG1 ILE A 38 9.677 -0.223 -2.838 1.00 0.52 C ATOM 559 CG2 ILE A 38 11.297 1.534 -3.654 1.00 0.70 C ATOM 560 CD1 ILE A 38 8.520 0.745 -2.685 1.00 0.57 C ATOM 0 H ILE A 38 11.354 -1.433 -4.500 1.00 0.59 H new ATOM 0 HA ILE A 38 13.141 -0.105 -2.672 1.00 0.62 H new ATOM 0 HB ILE A 38 11.082 0.843 -1.637 1.00 0.61 H new ATOM 0 HG12 ILE A 38 9.634 -0.670 -3.831 1.00 0.52 H new ATOM 0 HG13 ILE A 38 9.557 -1.033 -2.119 1.00 0.52 H new ATOM 0 HG21 ILE A 38 10.499 2.272 -3.574 1.00 0.70 H new ATOM 0 HG22 ILE A 38 12.255 2.012 -3.453 1.00 0.70 H new ATOM 0 HG23 ILE A 38 11.305 1.116 -4.661 1.00 0.70 H new ATOM 0 HD11 ILE A 38 7.580 0.216 -2.840 1.00 0.57 H new ATOM 0 HD12 ILE A 38 8.534 1.174 -1.683 1.00 0.57 H new ATOM 0 HD13 ILE A 38 8.613 1.542 -3.422 1.00 0.57 H new ATOM 572 N GLY A 39 12.541 -2.867 -1.835 1.00 0.57 N ATOM 573 CA GLY A 39 12.660 -3.899 -0.808 1.00 0.58 C ATOM 574 C GLY A 39 11.394 -4.127 -0.021 1.00 0.50 C ATOM 575 O GLY A 39 11.427 -4.223 1.214 1.00 0.57 O ATOM 0 H GLY A 39 12.800 -3.186 -2.769 1.00 0.57 H new ATOM 0 HA2 GLY A 39 12.956 -4.836 -1.281 1.00 0.58 H new ATOM 0 HA3 GLY A 39 13.459 -3.623 -0.120 1.00 0.58 H new ATOM 579 N TYR A 40 10.292 -4.200 -0.710 1.00 0.43 N ATOM 580 CA TYR A 40 9.013 -4.403 -0.089 1.00 0.41 C ATOM 581 C TYR A 40 8.417 -5.704 -0.543 1.00 0.45 C ATOM 582 O TYR A 40 8.113 -5.871 -1.717 1.00 0.67 O ATOM 583 CB TYR A 40 8.072 -3.248 -0.400 1.00 0.44 C ATOM 584 CG TYR A 40 7.816 -2.341 0.769 1.00 0.49 C ATOM 585 CD1 TYR A 40 8.638 -1.252 0.994 1.00 0.66 C ATOM 586 CD2 TYR A 40 6.752 -2.552 1.635 1.00 0.61 C ATOM 587 CE1 TYR A 40 8.412 -0.391 2.037 1.00 0.88 C ATOM 588 CE2 TYR A 40 6.522 -1.694 2.695 1.00 0.86 C ATOM 589 CZ TYR A 40 7.332 -0.725 2.965 1.00 0.98 C ATOM 590 OH TYR A 40 7.125 0.268 3.900 1.00 1.26 O ATOM 0 H TYR A 40 10.254 -4.120 -1.726 1.00 0.43 H new ATOM 0 HA TYR A 40 9.156 -4.442 0.991 1.00 0.41 H new ATOM 0 HB2 TYR A 40 8.490 -2.661 -1.218 1.00 0.44 H new ATOM 0 HB3 TYR A 40 7.122 -3.651 -0.750 1.00 0.44 H new ATOM 0 HD1 TYR A 40 9.475 -1.076 0.335 1.00 0.66 H new ATOM 0 HD2 TYR A 40 6.096 -3.396 1.479 1.00 0.61 H new ATOM 0 HE1 TYR A 40 9.009 0.500 2.168 1.00 0.88 H new ATOM 0 HE2 TYR A 40 5.646 -1.837 3.310 1.00 0.86 H new ATOM 0 HH TYR A 40 7.189 1.144 3.466 1.00 1.26 H new ATOM 600 N ASP A 41 8.299 -6.641 0.357 1.00 0.48 N ATOM 601 CA ASP A 41 7.720 -7.928 0.008 1.00 0.59 C ATOM 602 C ASP A 41 6.261 -7.942 0.346 1.00 0.45 C ATOM 603 O ASP A 41 5.742 -6.998 0.945 1.00 0.39 O ATOM 604 CB ASP A 41 8.384 -9.103 0.725 1.00 0.85 C ATOM 605 CG ASP A 41 9.845 -9.273 0.443 1.00 1.50 C ATOM 606 OD1 ASP A 41 10.196 -9.544 -0.719 1.00 2.11 O ATOM 607 OD2 ASP A 41 10.675 -9.112 1.361 1.00 2.01 O ATOM 0 H ASP A 41 8.590 -6.549 1.330 1.00 0.48 H new ATOM 0 HA ASP A 41 7.882 -8.051 -1.063 1.00 0.59 H new ATOM 0 HB2 ASP A 41 8.249 -8.977 1.799 1.00 0.85 H new ATOM 0 HB3 ASP A 41 7.866 -10.020 0.444 1.00 0.85 H new ATOM 612 N SER A 42 5.623 -9.039 0.017 1.00 0.45 N ATOM 613 CA SER A 42 4.215 -9.248 0.236 1.00 0.41 C ATOM 614 C SER A 42 3.833 -9.123 1.702 1.00 0.33 C ATOM 615 O SER A 42 2.793 -8.585 2.011 1.00 0.30 O ATOM 616 CB SER A 42 3.851 -10.617 -0.256 1.00 0.50 C ATOM 617 OG SER A 42 4.785 -11.561 0.329 1.00 0.71 O ATOM 0 H SER A 42 6.085 -9.834 -0.424 1.00 0.45 H new ATOM 0 HA SER A 42 3.671 -8.477 -0.309 1.00 0.41 H new ATOM 0 HB2 SER A 42 2.828 -10.866 0.028 1.00 0.50 H new ATOM 0 HB3 SER A 42 3.898 -10.657 -1.344 1.00 0.50 H new ATOM 0 HG SER A 42 4.568 -12.467 0.025 1.00 0.71 H new ATOM 622 N LEU A 43 4.682 -9.616 2.598 1.00 0.35 N ATOM 623 CA LEU A 43 4.371 -9.583 4.014 1.00 0.37 C ATOM 624 C LEU A 43 4.308 -8.151 4.502 1.00 0.33 C ATOM 625 O LEU A 43 3.402 -7.778 5.251 1.00 0.38 O ATOM 626 CB LEU A 43 5.381 -10.359 4.833 1.00 0.49 C ATOM 627 CG LEU A 43 4.943 -10.667 6.252 1.00 0.63 C ATOM 628 CD1 LEU A 43 3.792 -11.670 6.235 1.00 1.02 C ATOM 629 CD2 LEU A 43 6.106 -11.172 7.075 1.00 1.03 C ATOM 0 H LEU A 43 5.581 -10.038 2.367 1.00 0.35 H new ATOM 0 HA LEU A 43 3.399 -10.058 4.145 1.00 0.37 H new ATOM 0 HB2 LEU A 43 5.599 -11.297 4.323 1.00 0.49 H new ATOM 0 HB3 LEU A 43 6.312 -9.792 4.869 1.00 0.49 H new ATOM 0 HG LEU A 43 4.588 -9.749 6.721 1.00 0.63 H new ATOM 0 HD11 LEU A 43 3.483 -11.886 7.258 1.00 1.02 H new ATOM 0 HD12 LEU A 43 2.951 -11.250 5.683 1.00 1.02 H new ATOM 0 HD13 LEU A 43 4.119 -12.591 5.752 1.00 1.02 H new ATOM 0 HD21 LEU A 43 5.768 -11.386 8.089 1.00 1.03 H new ATOM 0 HD22 LEU A 43 6.503 -12.082 6.625 1.00 1.03 H new ATOM 0 HD23 LEU A 43 6.887 -10.412 7.106 1.00 1.03 H new ATOM 641 N ALA A 44 5.259 -7.351 4.062 1.00 0.33 N ATOM 642 CA ALA A 44 5.275 -5.938 4.368 1.00 0.37 C ATOM 643 C ALA A 44 4.064 -5.263 3.741 1.00 0.31 C ATOM 644 O ALA A 44 3.487 -4.368 4.319 1.00 0.35 O ATOM 645 CB ALA A 44 6.560 -5.298 3.882 1.00 0.46 C ATOM 0 H ALA A 44 6.039 -7.663 3.484 1.00 0.33 H new ATOM 0 HA ALA A 44 5.228 -5.810 5.449 1.00 0.37 H new ATOM 0 HB1 ALA A 44 6.551 -4.235 4.123 1.00 0.46 H new ATOM 0 HB2 ALA A 44 7.411 -5.773 4.371 1.00 0.46 H new ATOM 0 HB3 ALA A 44 6.644 -5.425 2.803 1.00 0.46 H new ATOM 651 N LEU A 45 3.667 -5.738 2.574 1.00 0.26 N ATOM 652 CA LEU A 45 2.476 -5.233 1.898 1.00 0.25 C ATOM 653 C LEU A 45 1.213 -5.571 2.684 1.00 0.28 C ATOM 654 O LEU A 45 0.259 -4.795 2.696 1.00 0.29 O ATOM 655 CB LEU A 45 2.394 -5.771 0.471 1.00 0.28 C ATOM 656 CG LEU A 45 3.548 -5.363 -0.432 1.00 0.34 C ATOM 657 CD1 LEU A 45 3.408 -5.981 -1.804 1.00 0.39 C ATOM 658 CD2 LEU A 45 3.626 -3.855 -0.524 1.00 0.40 C ATOM 0 H LEU A 45 4.153 -6.478 2.068 1.00 0.26 H new ATOM 0 HA LEU A 45 2.553 -4.147 1.846 1.00 0.25 H new ATOM 0 HB2 LEU A 45 2.349 -6.859 0.510 1.00 0.28 H new ATOM 0 HB3 LEU A 45 1.461 -5.429 0.022 1.00 0.28 H new ATOM 0 HG LEU A 45 4.476 -5.734 0.003 1.00 0.34 H new ATOM 0 HD11 LEU A 45 4.246 -5.673 -2.429 1.00 0.39 H new ATOM 0 HD12 LEU A 45 3.402 -7.067 -1.715 1.00 0.39 H new ATOM 0 HD13 LEU A 45 2.475 -5.649 -2.259 1.00 0.39 H new ATOM 0 HD21 LEU A 45 4.455 -3.572 -1.173 1.00 0.40 H new ATOM 0 HD22 LEU A 45 2.694 -3.467 -0.936 1.00 0.40 H new ATOM 0 HD23 LEU A 45 3.785 -3.438 0.470 1.00 0.40 H new ATOM 670 N MET A 46 1.220 -6.727 3.352 1.00 0.34 N ATOM 671 CA MET A 46 0.105 -7.138 4.220 1.00 0.44 C ATOM 672 C MET A 46 0.003 -6.154 5.361 1.00 0.40 C ATOM 673 O MET A 46 -1.082 -5.772 5.765 1.00 0.45 O ATOM 674 CB MET A 46 0.332 -8.531 4.841 1.00 0.71 C ATOM 675 CG MET A 46 0.655 -9.642 3.875 1.00 0.38 C ATOM 676 SD MET A 46 -0.629 -9.964 2.672 1.00 1.64 S ATOM 677 CE MET A 46 0.166 -11.268 1.747 1.00 2.26 C ATOM 0 H MET A 46 1.986 -7.399 3.311 1.00 0.34 H new ATOM 0 HA MET A 46 -0.796 -7.168 3.608 1.00 0.44 H new ATOM 0 HB2 MET A 46 1.145 -8.457 5.563 1.00 0.71 H new ATOM 0 HB3 MET A 46 -0.563 -8.809 5.397 1.00 0.71 H new ATOM 0 HG2 MET A 46 1.577 -9.394 3.349 1.00 0.38 H new ATOM 0 HG3 MET A 46 0.846 -10.555 4.439 1.00 0.38 H new ATOM 0 HE1 MET A 46 -0.093 -11.176 0.692 1.00 2.26 H new ATOM 0 HE2 MET A 46 1.247 -11.190 1.863 1.00 2.26 H new ATOM 0 HE3 MET A 46 -0.170 -12.236 2.120 1.00 2.26 H new ATOM 687 N GLU A 47 1.165 -5.745 5.850 1.00 0.40 N ATOM 688 CA GLU A 47 1.305 -4.813 6.960 1.00 0.46 C ATOM 689 C GLU A 47 0.756 -3.444 6.502 1.00 0.43 C ATOM 690 O GLU A 47 -0.041 -2.807 7.197 1.00 0.53 O ATOM 691 CB GLU A 47 2.809 -4.717 7.295 1.00 0.54 C ATOM 692 CG GLU A 47 3.182 -4.368 8.733 1.00 1.22 C ATOM 693 CD GLU A 47 2.545 -3.117 9.257 1.00 1.77 C ATOM 694 OE1 GLU A 47 2.888 -2.020 8.762 1.00 2.22 O ATOM 695 OE2 GLU A 47 1.658 -3.196 10.145 1.00 2.46 O ATOM 0 H GLU A 47 2.060 -6.060 5.476 1.00 0.40 H new ATOM 0 HA GLU A 47 0.756 -5.137 7.844 1.00 0.46 H new ATOM 0 HB2 GLU A 47 3.272 -5.673 7.048 1.00 0.54 H new ATOM 0 HB3 GLU A 47 3.254 -3.969 6.639 1.00 0.54 H new ATOM 0 HG2 GLU A 47 2.903 -5.200 9.379 1.00 1.22 H new ATOM 0 HG3 GLU A 47 4.265 -4.263 8.798 1.00 1.22 H new ATOM 702 N THR A 48 1.185 -3.036 5.314 1.00 0.33 N ATOM 703 CA THR A 48 0.745 -1.813 4.663 1.00 0.33 C ATOM 704 C THR A 48 -0.793 -1.802 4.529 1.00 0.31 C ATOM 705 O THR A 48 -1.467 -0.859 4.989 1.00 0.36 O ATOM 706 CB THR A 48 1.401 -1.742 3.261 1.00 0.32 C ATOM 707 OG1 THR A 48 2.825 -1.758 3.404 1.00 0.37 O ATOM 708 CG2 THR A 48 0.989 -0.491 2.506 1.00 0.38 C ATOM 0 H THR A 48 1.865 -3.561 4.765 1.00 0.33 H new ATOM 0 HA THR A 48 1.041 -0.949 5.259 1.00 0.33 H new ATOM 0 HB THR A 48 1.063 -2.606 2.689 1.00 0.32 H new ATOM 0 HG1 THR A 48 3.062 -1.575 4.337 1.00 0.37 H new ATOM 0 HG21 THR A 48 1.471 -0.481 1.528 1.00 0.38 H new ATOM 0 HG22 THR A 48 -0.093 -0.484 2.377 1.00 0.38 H new ATOM 0 HG23 THR A 48 1.293 0.391 3.070 1.00 0.38 H new ATOM 716 N ALA A 49 -1.330 -2.852 3.910 1.00 0.29 N ATOM 717 CA ALA A 49 -2.749 -2.988 3.696 1.00 0.31 C ATOM 718 C ALA A 49 -3.496 -3.005 5.015 1.00 0.29 C ATOM 719 O ALA A 49 -4.472 -2.304 5.159 1.00 0.27 O ATOM 720 CB ALA A 49 -3.049 -4.241 2.886 1.00 0.35 C ATOM 0 H ALA A 49 -0.781 -3.630 3.545 1.00 0.29 H new ATOM 0 HA ALA A 49 -3.093 -2.124 3.128 1.00 0.31 H new ATOM 0 HB1 ALA A 49 -4.125 -4.327 2.734 1.00 0.35 H new ATOM 0 HB2 ALA A 49 -2.550 -4.177 1.919 1.00 0.35 H new ATOM 0 HB3 ALA A 49 -2.687 -5.117 3.424 1.00 0.35 H new ATOM 726 N ALA A 50 -2.962 -3.747 5.995 1.00 0.33 N ATOM 727 CA ALA A 50 -3.569 -3.919 7.329 1.00 0.37 C ATOM 728 C ALA A 50 -3.980 -2.600 7.950 1.00 0.33 C ATOM 729 O ALA A 50 -5.095 -2.466 8.476 1.00 0.34 O ATOM 730 CB ALA A 50 -2.598 -4.614 8.259 1.00 0.47 C ATOM 0 H ALA A 50 -2.083 -4.253 5.885 1.00 0.33 H new ATOM 0 HA ALA A 50 -4.465 -4.524 7.191 1.00 0.37 H new ATOM 0 HB1 ALA A 50 -3.057 -4.735 9.240 1.00 0.47 H new ATOM 0 HB2 ALA A 50 -2.344 -5.593 7.854 1.00 0.47 H new ATOM 0 HB3 ALA A 50 -1.693 -4.015 8.354 1.00 0.47 H new ATOM 736 N ARG A 51 -3.079 -1.637 7.890 1.00 0.34 N ATOM 737 CA ARG A 51 -3.309 -0.311 8.434 1.00 0.36 C ATOM 738 C ARG A 51 -4.542 0.322 7.790 1.00 0.33 C ATOM 739 O ARG A 51 -5.471 0.763 8.469 1.00 0.42 O ATOM 740 CB ARG A 51 -2.097 0.571 8.152 1.00 0.44 C ATOM 741 CG ARG A 51 -2.229 1.991 8.663 1.00 0.54 C ATOM 742 CD ARG A 51 -1.098 2.852 8.158 1.00 0.88 C ATOM 743 NE ARG A 51 -1.231 4.245 8.621 1.00 1.06 N ATOM 744 CZ ARG A 51 -1.591 5.294 7.849 1.00 1.91 C ATOM 745 NH1 ARG A 51 -1.777 5.126 6.547 1.00 2.92 N ATOM 746 NH2 ARG A 51 -1.754 6.506 8.386 1.00 2.00 N ATOM 0 H ARG A 51 -2.161 -1.753 7.460 1.00 0.34 H new ATOM 0 HA ARG A 51 -3.469 -0.398 9.509 1.00 0.36 H new ATOM 0 HB2 ARG A 51 -1.217 0.115 8.604 1.00 0.44 H new ATOM 0 HB3 ARG A 51 -1.924 0.599 7.076 1.00 0.44 H new ATOM 0 HG2 ARG A 51 -3.182 2.410 8.341 1.00 0.54 H new ATOM 0 HG3 ARG A 51 -2.232 1.991 9.753 1.00 0.54 H new ATOM 0 HD2 ARG A 51 -0.147 2.443 8.500 1.00 0.88 H new ATOM 0 HD3 ARG A 51 -1.081 2.830 7.068 1.00 0.88 H new ATOM 0 HE ARG A 51 -1.035 4.432 9.604 1.00 1.06 H new ATOM 0 HH11 ARG A 51 -1.648 4.205 6.128 1.00 2.92 H new ATOM 0 HH12 ARG A 51 -2.049 5.918 5.964 1.00 2.92 H new ATOM 0 HH21 ARG A 51 -1.607 6.645 9.386 1.00 2.00 H new ATOM 0 HH22 ARG A 51 -2.026 7.293 7.796 1.00 2.00 H new ATOM 760 N LEU A 52 -4.559 0.306 6.482 1.00 0.28 N ATOM 761 CA LEU A 52 -5.596 0.961 5.717 1.00 0.30 C ATOM 762 C LEU A 52 -6.903 0.184 5.752 1.00 0.30 C ATOM 763 O LEU A 52 -7.978 0.776 5.855 1.00 0.37 O ATOM 764 CB LEU A 52 -5.110 1.202 4.291 1.00 0.31 C ATOM 765 CG LEU A 52 -3.819 2.025 4.194 1.00 0.35 C ATOM 766 CD1 LEU A 52 -3.405 2.231 2.760 1.00 0.41 C ATOM 767 CD2 LEU A 52 -3.985 3.358 4.891 1.00 0.40 C ATOM 0 H LEU A 52 -3.854 -0.162 5.913 1.00 0.28 H new ATOM 0 HA LEU A 52 -5.808 1.927 6.175 1.00 0.30 H new ATOM 0 HB2 LEU A 52 -4.950 0.239 3.807 1.00 0.31 H new ATOM 0 HB3 LEU A 52 -5.895 1.713 3.734 1.00 0.31 H new ATOM 0 HG LEU A 52 -3.029 1.464 4.693 1.00 0.35 H new ATOM 0 HD11 LEU A 52 -2.487 2.818 2.727 1.00 0.41 H new ATOM 0 HD12 LEU A 52 -3.234 1.263 2.288 1.00 0.41 H new ATOM 0 HD13 LEU A 52 -4.194 2.761 2.226 1.00 0.41 H new ATOM 0 HD21 LEU A 52 -3.059 3.928 4.812 1.00 0.40 H new ATOM 0 HD22 LEU A 52 -4.796 3.916 4.422 1.00 0.40 H new ATOM 0 HD23 LEU A 52 -4.220 3.192 5.942 1.00 0.40 H new ATOM 779 N GLU A 53 -6.802 -1.132 5.704 1.00 0.27 N ATOM 780 CA GLU A 53 -7.951 -2.009 5.778 1.00 0.30 C ATOM 781 C GLU A 53 -8.727 -1.772 7.057 1.00 0.33 C ATOM 782 O GLU A 53 -9.938 -1.560 7.026 1.00 0.35 O ATOM 783 CB GLU A 53 -7.541 -3.476 5.706 1.00 0.33 C ATOM 784 CG GLU A 53 -6.996 -3.940 4.375 1.00 0.37 C ATOM 785 CD GLU A 53 -6.679 -5.404 4.412 1.00 0.58 C ATOM 786 OE1 GLU A 53 -7.613 -6.223 4.331 1.00 0.71 O ATOM 787 OE2 GLU A 53 -5.519 -5.772 4.591 1.00 0.91 O ATOM 0 H GLU A 53 -5.913 -1.623 5.612 1.00 0.27 H new ATOM 0 HA GLU A 53 -8.584 -1.780 4.921 1.00 0.30 H new ATOM 0 HB2 GLU A 53 -6.787 -3.661 6.471 1.00 0.33 H new ATOM 0 HB3 GLU A 53 -8.407 -4.089 5.957 1.00 0.33 H new ATOM 0 HG2 GLU A 53 -7.724 -3.741 3.589 1.00 0.37 H new ATOM 0 HG3 GLU A 53 -6.097 -3.375 4.128 1.00 0.37 H new ATOM 794 N SER A 54 -8.009 -1.767 8.163 1.00 0.37 N ATOM 795 CA SER A 54 -8.587 -1.576 9.474 1.00 0.44 C ATOM 796 C SER A 54 -9.239 -0.188 9.578 1.00 0.43 C ATOM 797 O SER A 54 -10.379 -0.053 10.039 1.00 0.52 O ATOM 798 CB SER A 54 -7.472 -1.731 10.534 1.00 0.54 C ATOM 799 OG SER A 54 -7.975 -1.734 11.864 1.00 1.44 O ATOM 0 H SER A 54 -6.997 -1.897 8.174 1.00 0.37 H new ATOM 0 HA SER A 54 -9.363 -2.322 9.645 1.00 0.44 H new ATOM 0 HB2 SER A 54 -6.931 -2.660 10.353 1.00 0.54 H new ATOM 0 HB3 SER A 54 -6.755 -0.917 10.423 1.00 0.54 H new ATOM 0 HG SER A 54 -7.232 -1.836 12.495 1.00 1.44 H new ATOM 805 N ARG A 55 -8.532 0.807 9.084 1.00 0.44 N ATOM 806 CA ARG A 55 -8.939 2.194 9.192 1.00 0.50 C ATOM 807 C ARG A 55 -10.170 2.504 8.320 1.00 0.50 C ATOM 808 O ARG A 55 -11.147 3.086 8.786 1.00 0.62 O ATOM 809 CB ARG A 55 -7.759 3.073 8.783 1.00 0.59 C ATOM 810 CG ARG A 55 -7.913 4.542 9.087 1.00 0.97 C ATOM 811 CD ARG A 55 -6.684 5.307 8.637 1.00 1.13 C ATOM 812 NE ARG A 55 -6.703 6.686 9.108 1.00 1.24 N ATOM 813 CZ ARG A 55 -5.901 7.669 8.691 1.00 1.64 C ATOM 814 NH1 ARG A 55 -5.094 7.497 7.639 1.00 1.93 N ATOM 815 NH2 ARG A 55 -5.931 8.840 9.314 1.00 2.25 N ATOM 0 H ARG A 55 -7.649 0.675 8.591 1.00 0.44 H new ATOM 0 HA ARG A 55 -9.227 2.398 10.223 1.00 0.50 H new ATOM 0 HB2 ARG A 55 -6.863 2.707 9.285 1.00 0.59 H new ATOM 0 HB3 ARG A 55 -7.594 2.956 7.712 1.00 0.59 H new ATOM 0 HG2 ARG A 55 -8.797 4.933 8.584 1.00 0.97 H new ATOM 0 HG3 ARG A 55 -8.066 4.684 10.157 1.00 0.97 H new ATOM 0 HD2 ARG A 55 -5.789 4.808 9.009 1.00 1.13 H new ATOM 0 HD3 ARG A 55 -6.627 5.295 7.549 1.00 1.13 H new ATOM 0 HE ARG A 55 -7.392 6.922 9.822 1.00 1.24 H new ATOM 0 HH11 ARG A 55 -5.085 6.606 7.143 1.00 1.93 H new ATOM 0 HH12 ARG A 55 -4.487 8.257 7.332 1.00 1.93 H new ATOM 0 HH21 ARG A 55 -6.562 8.982 10.103 1.00 2.25 H new ATOM 0 HH22 ARG A 55 -5.323 9.598 9.004 1.00 2.25 H new ATOM 829 N TYR A 56 -10.131 2.084 7.071 1.00 0.42 N ATOM 830 CA TYR A 56 -11.191 2.414 6.126 1.00 0.44 C ATOM 831 C TYR A 56 -12.305 1.379 6.115 1.00 0.43 C ATOM 832 O TYR A 56 -13.322 1.557 5.446 1.00 0.52 O ATOM 833 CB TYR A 56 -10.611 2.649 4.725 1.00 0.44 C ATOM 834 CG TYR A 56 -9.688 3.850 4.675 1.00 0.49 C ATOM 835 CD1 TYR A 56 -8.333 3.710 4.917 1.00 0.48 C ATOM 836 CD2 TYR A 56 -10.166 5.113 4.344 1.00 0.62 C ATOM 837 CE1 TYR A 56 -7.480 4.789 4.834 1.00 0.55 C ATOM 838 CE2 TYR A 56 -9.323 6.196 4.264 1.00 0.71 C ATOM 839 CZ TYR A 56 -8.021 6.071 4.662 1.00 0.69 C ATOM 840 OH TYR A 56 -7.116 7.107 4.399 1.00 0.77 O ATOM 0 H TYR A 56 -9.380 1.514 6.683 1.00 0.42 H new ATOM 0 HA TYR A 56 -11.650 3.344 6.462 1.00 0.44 H new ATOM 0 HB2 TYR A 56 -10.065 1.761 4.407 1.00 0.44 H new ATOM 0 HB3 TYR A 56 -11.427 2.792 4.016 1.00 0.44 H new ATOM 0 HD1 TYR A 56 -7.937 2.739 5.175 1.00 0.48 H new ATOM 0 HD2 TYR A 56 -11.219 5.246 4.146 1.00 0.62 H new ATOM 0 HE1 TYR A 56 -6.411 4.649 4.900 1.00 0.55 H new ATOM 0 HE2 TYR A 56 -9.687 7.141 3.889 1.00 0.71 H new ATOM 0 HH TYR A 56 -6.201 6.789 4.549 1.00 0.77 H new ATOM 850 N GLY A 57 -12.109 0.311 6.862 1.00 0.38 N ATOM 851 CA GLY A 57 -13.120 -0.710 6.995 1.00 0.41 C ATOM 852 C GLY A 57 -13.267 -1.559 5.761 1.00 0.39 C ATOM 853 O GLY A 57 -14.385 -1.776 5.270 1.00 0.51 O ATOM 0 H GLY A 57 -11.253 0.130 7.387 1.00 0.38 H new ATOM 0 HA2 GLY A 57 -12.872 -1.350 7.842 1.00 0.41 H new ATOM 0 HA3 GLY A 57 -14.077 -0.239 7.221 1.00 0.41 H new ATOM 857 N VAL A 58 -12.162 -2.040 5.253 1.00 0.34 N ATOM 858 CA VAL A 58 -12.172 -2.883 4.077 1.00 0.36 C ATOM 859 C VAL A 58 -11.433 -4.177 4.373 1.00 0.39 C ATOM 860 O VAL A 58 -10.892 -4.340 5.471 1.00 0.42 O ATOM 861 CB VAL A 58 -11.585 -2.192 2.787 1.00 0.36 C ATOM 862 CG1 VAL A 58 -12.319 -0.906 2.473 1.00 0.41 C ATOM 863 CG2 VAL A 58 -10.098 -1.908 2.919 1.00 0.34 C ATOM 0 H VAL A 58 -11.234 -1.862 5.637 1.00 0.34 H new ATOM 0 HA VAL A 58 -13.218 -3.087 3.848 1.00 0.36 H new ATOM 0 HB VAL A 58 -11.728 -2.895 1.967 1.00 0.36 H new ATOM 0 HG11 VAL A 58 -11.892 -0.452 1.579 1.00 0.41 H new ATOM 0 HG12 VAL A 58 -13.374 -1.121 2.302 1.00 0.41 H new ATOM 0 HG13 VAL A 58 -12.221 -0.217 3.312 1.00 0.41 H new ATOM 0 HG21 VAL A 58 -9.736 -1.432 2.008 1.00 0.34 H new ATOM 0 HG22 VAL A 58 -9.928 -1.245 3.767 1.00 0.34 H new ATOM 0 HG23 VAL A 58 -9.562 -2.844 3.077 1.00 0.34 H new ATOM 873 N SER A 59 -11.425 -5.085 3.440 1.00 0.43 N ATOM 874 CA SER A 59 -10.706 -6.315 3.589 1.00 0.49 C ATOM 875 C SER A 59 -10.228 -6.768 2.233 1.00 0.45 C ATOM 876 O SER A 59 -11.021 -6.927 1.301 1.00 0.56 O ATOM 877 CB SER A 59 -11.587 -7.393 4.251 1.00 0.67 C ATOM 878 OG SER A 59 -10.888 -8.632 4.437 1.00 1.48 O ATOM 0 H SER A 59 -11.919 -4.992 2.552 1.00 0.43 H new ATOM 0 HA SER A 59 -9.847 -6.155 4.241 1.00 0.49 H new ATOM 0 HB2 SER A 59 -11.938 -7.029 5.216 1.00 0.67 H new ATOM 0 HB3 SER A 59 -12.470 -7.566 3.635 1.00 0.67 H new ATOM 0 HG SER A 59 -11.485 -9.284 4.861 1.00 1.48 H new ATOM 884 N ILE A 60 -8.951 -6.913 2.115 1.00 0.39 N ATOM 885 CA ILE A 60 -8.335 -7.373 0.911 1.00 0.43 C ATOM 886 C ILE A 60 -7.674 -8.711 1.184 1.00 0.35 C ATOM 887 O ILE A 60 -6.902 -8.835 2.153 1.00 0.42 O ATOM 888 CB ILE A 60 -7.272 -6.368 0.404 1.00 0.58 C ATOM 889 CG1 ILE A 60 -7.917 -5.001 0.151 1.00 0.75 C ATOM 890 CG2 ILE A 60 -6.593 -6.890 -0.865 1.00 0.71 C ATOM 891 CD1 ILE A 60 -6.947 -3.936 -0.287 1.00 1.01 C ATOM 0 H ILE A 60 -8.291 -6.712 2.866 1.00 0.39 H new ATOM 0 HA ILE A 60 -9.100 -7.472 0.141 1.00 0.43 H new ATOM 0 HB ILE A 60 -6.507 -6.255 1.172 1.00 0.58 H new ATOM 0 HG12 ILE A 60 -8.688 -5.111 -0.611 1.00 0.75 H new ATOM 0 HG13 ILE A 60 -8.415 -4.671 1.063 1.00 0.75 H new ATOM 0 HG21 ILE A 60 -5.850 -6.168 -1.203 1.00 0.71 H new ATOM 0 HG22 ILE A 60 -6.104 -7.841 -0.651 1.00 0.71 H new ATOM 0 HG23 ILE A 60 -7.341 -7.034 -1.645 1.00 0.71 H new ATOM 0 HD11 ILE A 60 -7.482 -3.000 -0.445 1.00 1.01 H new ATOM 0 HD12 ILE A 60 -6.189 -3.795 0.483 1.00 1.01 H new ATOM 0 HD13 ILE A 60 -6.467 -4.241 -1.217 1.00 1.01 H new ATOM 903 N PRO A 61 -8.013 -9.738 0.390 1.00 0.43 N ATOM 904 CA PRO A 61 -7.395 -11.060 0.483 1.00 0.50 C ATOM 905 C PRO A 61 -5.879 -10.967 0.424 1.00 0.46 C ATOM 906 O PRO A 61 -5.330 -10.238 -0.416 1.00 0.40 O ATOM 907 CB PRO A 61 -7.902 -11.753 -0.778 1.00 0.63 C ATOM 908 CG PRO A 61 -9.227 -11.148 -1.012 1.00 0.74 C ATOM 909 CD PRO A 61 -9.068 -9.704 -0.649 1.00 0.63 C ATOM 0 HA PRO A 61 -7.638 -11.572 1.414 1.00 0.50 H new ATOM 0 HB2 PRO A 61 -7.233 -11.585 -1.622 1.00 0.63 H new ATOM 0 HB3 PRO A 61 -7.975 -12.832 -0.638 1.00 0.63 H new ATOM 0 HG2 PRO A 61 -9.534 -11.261 -2.052 1.00 0.74 H new ATOM 0 HG3 PRO A 61 -9.992 -11.626 -0.400 1.00 0.74 H new ATOM 0 HD2 PRO A 61 -8.770 -9.102 -1.508 1.00 0.63 H new ATOM 0 HD3 PRO A 61 -9.996 -9.279 -0.268 1.00 0.63 H new ATOM 917 N ASP A 62 -5.212 -11.708 1.298 1.00 0.61 N ATOM 918 CA ASP A 62 -3.732 -11.748 1.360 1.00 0.72 C ATOM 919 C ASP A 62 -3.150 -12.136 -0.003 1.00 0.66 C ATOM 920 O ASP A 62 -2.137 -11.588 -0.447 1.00 0.67 O ATOM 921 CB ASP A 62 -3.238 -12.731 2.458 1.00 1.04 C ATOM 922 CG ASP A 62 -3.645 -14.183 2.222 1.00 1.22 C ATOM 923 OD1 ASP A 62 -2.923 -14.913 1.497 1.00 1.73 O ATOM 924 OD2 ASP A 62 -4.664 -14.623 2.761 1.00 1.74 O ATOM 0 H ASP A 62 -5.668 -12.303 1.990 1.00 0.61 H new ATOM 0 HA ASP A 62 -3.382 -10.749 1.622 1.00 0.72 H new ATOM 0 HB2 ASP A 62 -2.151 -12.675 2.519 1.00 1.04 H new ATOM 0 HB3 ASP A 62 -3.629 -12.407 3.423 1.00 1.04 H new ATOM 929 N ASP A 63 -3.859 -13.029 -0.670 1.00 0.68 N ATOM 930 CA ASP A 63 -3.527 -13.519 -2.005 1.00 0.73 C ATOM 931 C ASP A 63 -3.427 -12.363 -3.004 1.00 0.63 C ATOM 932 O ASP A 63 -2.538 -12.325 -3.848 1.00 0.78 O ATOM 933 CB ASP A 63 -4.623 -14.494 -2.447 1.00 0.92 C ATOM 934 CG ASP A 63 -4.460 -15.024 -3.856 1.00 1.41 C ATOM 935 OD1 ASP A 63 -3.698 -15.992 -4.055 1.00 1.81 O ATOM 936 OD2 ASP A 63 -5.017 -14.434 -4.793 1.00 2.17 O ATOM 0 H ASP A 63 -4.708 -13.449 -0.290 1.00 0.68 H new ATOM 0 HA ASP A 63 -2.559 -14.020 -1.975 1.00 0.73 H new ATOM 0 HB2 ASP A 63 -4.643 -15.336 -1.755 1.00 0.92 H new ATOM 0 HB3 ASP A 63 -5.589 -13.995 -2.369 1.00 0.92 H new ATOM 941 N VAL A 64 -4.310 -11.408 -2.854 1.00 0.48 N ATOM 942 CA VAL A 64 -4.374 -10.278 -3.746 1.00 0.44 C ATOM 943 C VAL A 64 -3.399 -9.175 -3.283 1.00 0.38 C ATOM 944 O VAL A 64 -2.723 -8.543 -4.101 1.00 0.41 O ATOM 945 CB VAL A 64 -5.823 -9.720 -3.815 1.00 0.50 C ATOM 946 CG1 VAL A 64 -5.921 -8.580 -4.803 1.00 0.57 C ATOM 947 CG2 VAL A 64 -6.804 -10.818 -4.192 1.00 0.58 C ATOM 0 H VAL A 64 -5.006 -11.392 -2.109 1.00 0.48 H new ATOM 0 HA VAL A 64 -4.082 -10.608 -4.743 1.00 0.44 H new ATOM 0 HB VAL A 64 -6.079 -9.342 -2.825 1.00 0.50 H new ATOM 0 HG11 VAL A 64 -6.946 -8.209 -4.830 1.00 0.57 H new ATOM 0 HG12 VAL A 64 -5.252 -7.775 -4.498 1.00 0.57 H new ATOM 0 HG13 VAL A 64 -5.636 -8.932 -5.794 1.00 0.57 H new ATOM 0 HG21 VAL A 64 -7.812 -10.406 -4.235 1.00 0.58 H new ATOM 0 HG22 VAL A 64 -6.537 -11.226 -5.167 1.00 0.58 H new ATOM 0 HG23 VAL A 64 -6.767 -11.611 -3.445 1.00 0.58 H new ATOM 957 N ALA A 65 -3.331 -8.970 -1.969 1.00 0.36 N ATOM 958 CA ALA A 65 -2.468 -7.950 -1.363 1.00 0.36 C ATOM 959 C ALA A 65 -1.002 -8.187 -1.699 1.00 0.38 C ATOM 960 O ALA A 65 -0.297 -7.275 -2.138 1.00 0.46 O ATOM 961 CB ALA A 65 -2.657 -7.928 0.146 1.00 0.42 C ATOM 0 H ALA A 65 -3.873 -9.506 -1.291 1.00 0.36 H new ATOM 0 HA ALA A 65 -2.757 -6.984 -1.777 1.00 0.36 H new ATOM 0 HB1 ALA A 65 -2.011 -7.167 0.583 1.00 0.42 H new ATOM 0 HB2 ALA A 65 -3.697 -7.698 0.379 1.00 0.42 H new ATOM 0 HB3 ALA A 65 -2.399 -8.903 0.559 1.00 0.42 H new ATOM 967 N GLY A 66 -0.558 -9.417 -1.553 1.00 0.39 N ATOM 968 CA GLY A 66 0.824 -9.743 -1.825 1.00 0.46 C ATOM 969 C GLY A 66 1.064 -10.075 -3.279 1.00 0.48 C ATOM 970 O GLY A 66 1.798 -11.017 -3.600 1.00 0.77 O ATOM 0 H GLY A 66 -1.131 -10.204 -1.249 1.00 0.39 H new ATOM 0 HA2 GLY A 66 1.456 -8.902 -1.539 1.00 0.46 H new ATOM 0 HA3 GLY A 66 1.122 -10.591 -1.208 1.00 0.46 H new ATOM 974 N ARG A 67 0.436 -9.320 -4.158 1.00 0.36 N ATOM 975 CA ARG A 67 0.573 -9.524 -5.564 1.00 0.41 C ATOM 976 C ARG A 67 0.751 -8.163 -6.267 1.00 0.37 C ATOM 977 O ARG A 67 0.769 -8.070 -7.492 1.00 0.47 O ATOM 978 CB ARG A 67 -0.694 -10.204 -6.057 1.00 0.55 C ATOM 979 CG ARG A 67 -0.659 -10.666 -7.485 1.00 1.14 C ATOM 980 CD ARG A 67 -2.040 -10.994 -7.949 1.00 1.95 C ATOM 981 NE ARG A 67 -2.905 -9.809 -7.890 1.00 2.92 N ATOM 982 CZ ARG A 67 -4.233 -9.837 -7.983 1.00 4.03 C ATOM 983 NH1 ARG A 67 -4.882 -10.991 -7.845 1.00 4.35 N ATOM 984 NH2 ARG A 67 -4.899 -8.698 -8.129 1.00 5.04 N ATOM 0 H ARG A 67 -0.182 -8.549 -3.905 1.00 0.36 H new ATOM 0 HA ARG A 67 1.444 -10.142 -5.783 1.00 0.41 H new ATOM 0 HB2 ARG A 67 -0.897 -11.064 -5.419 1.00 0.55 H new ATOM 0 HB3 ARG A 67 -1.528 -9.513 -5.936 1.00 0.55 H new ATOM 0 HG2 ARG A 67 -0.229 -9.889 -8.117 1.00 1.14 H new ATOM 0 HG3 ARG A 67 -0.018 -11.543 -7.577 1.00 1.14 H new ATOM 0 HD2 ARG A 67 -2.005 -11.374 -8.970 1.00 1.95 H new ATOM 0 HD3 ARG A 67 -2.458 -11.786 -7.329 1.00 1.95 H new ATOM 0 HE ARG A 67 -2.457 -8.901 -7.769 1.00 2.92 H new ATOM 0 HH11 ARG A 67 -4.362 -11.851 -7.669 1.00 4.35 H new ATOM 0 HH12 ARG A 67 -5.899 -11.016 -7.916 1.00 4.35 H new ATOM 0 HH21 ARG A 67 -4.393 -7.813 -8.169 1.00 5.04 H new ATOM 0 HH22 ARG A 67 -5.916 -8.708 -8.201 1.00 5.04 H new ATOM 998 N VAL A 68 0.876 -7.108 -5.494 1.00 0.37 N ATOM 999 CA VAL A 68 1.003 -5.781 -6.071 1.00 0.38 C ATOM 1000 C VAL A 68 2.476 -5.435 -6.347 1.00 0.42 C ATOM 1001 O VAL A 68 3.335 -5.560 -5.471 1.00 0.75 O ATOM 1002 CB VAL A 68 0.295 -4.683 -5.207 1.00 0.40 C ATOM 1003 CG1 VAL A 68 -1.202 -4.952 -5.143 1.00 0.42 C ATOM 1004 CG2 VAL A 68 0.861 -4.599 -3.803 1.00 0.43 C ATOM 0 H VAL A 68 0.893 -7.137 -4.475 1.00 0.37 H new ATOM 0 HA VAL A 68 0.482 -5.796 -7.029 1.00 0.38 H new ATOM 0 HB VAL A 68 0.479 -3.725 -5.692 1.00 0.40 H new ATOM 0 HG11 VAL A 68 -1.684 -4.183 -4.540 1.00 0.42 H new ATOM 0 HG12 VAL A 68 -1.618 -4.937 -6.150 1.00 0.42 H new ATOM 0 HG13 VAL A 68 -1.377 -5.929 -4.693 1.00 0.42 H new ATOM 0 HG21 VAL A 68 0.337 -3.823 -3.245 1.00 0.43 H new ATOM 0 HG22 VAL A 68 0.732 -5.558 -3.301 1.00 0.43 H new ATOM 0 HG23 VAL A 68 1.922 -4.356 -3.853 1.00 0.43 H new ATOM 1014 N ASP A 69 2.764 -5.125 -7.604 1.00 0.35 N ATOM 1015 CA ASP A 69 4.117 -4.758 -8.059 1.00 0.42 C ATOM 1016 C ASP A 69 4.490 -3.330 -7.702 1.00 0.33 C ATOM 1017 O ASP A 69 5.579 -3.071 -7.175 1.00 0.34 O ATOM 1018 CB ASP A 69 4.259 -4.921 -9.582 1.00 0.62 C ATOM 1019 CG ASP A 69 4.458 -6.342 -10.053 1.00 1.22 C ATOM 1020 OD1 ASP A 69 3.470 -7.105 -10.141 1.00 2.03 O ATOM 1021 OD2 ASP A 69 5.610 -6.698 -10.405 1.00 1.32 O ATOM 0 H ASP A 69 2.067 -5.118 -8.349 1.00 0.35 H new ATOM 0 HA ASP A 69 4.792 -5.439 -7.540 1.00 0.42 H new ATOM 0 HB2 ASP A 69 3.367 -4.516 -10.061 1.00 0.62 H new ATOM 0 HB3 ASP A 69 5.103 -4.320 -9.920 1.00 0.62 H new ATOM 1026 N THR A 70 3.614 -2.405 -8.007 1.00 0.30 N ATOM 1027 CA THR A 70 3.885 -1.001 -7.796 1.00 0.28 C ATOM 1028 C THR A 70 2.979 -0.458 -6.687 1.00 0.26 C ATOM 1029 O THR A 70 1.946 -1.076 -6.367 1.00 0.27 O ATOM 1030 CB THR A 70 3.584 -0.209 -9.102 1.00 0.34 C ATOM 1031 OG1 THR A 70 2.201 -0.382 -9.445 1.00 0.44 O ATOM 1032 CG2 THR A 70 4.450 -0.697 -10.260 1.00 0.35 C ATOM 0 H THR A 70 2.696 -2.601 -8.407 1.00 0.30 H new ATOM 0 HA THR A 70 4.932 -0.885 -7.515 1.00 0.28 H new ATOM 0 HB THR A 70 3.809 0.843 -8.926 1.00 0.34 H new ATOM 0 HG1 THR A 70 2.115 -0.488 -10.415 1.00 0.44 H new ATOM 0 HG21 THR A 70 4.215 -0.124 -11.157 1.00 0.35 H new ATOM 0 HG22 THR A 70 5.502 -0.563 -10.009 1.00 0.35 H new ATOM 0 HG23 THR A 70 4.252 -1.753 -10.442 1.00 0.35 H new ATOM 1040 N PRO A 71 3.335 0.696 -6.058 1.00 0.26 N ATOM 1041 CA PRO A 71 2.459 1.367 -5.101 1.00 0.26 C ATOM 1042 C PRO A 71 1.192 1.828 -5.802 1.00 0.24 C ATOM 1043 O PRO A 71 0.155 2.019 -5.172 1.00 0.25 O ATOM 1044 CB PRO A 71 3.280 2.573 -4.626 1.00 0.30 C ATOM 1045 CG PRO A 71 4.682 2.200 -4.923 1.00 0.32 C ATOM 1046 CD PRO A 71 4.619 1.394 -6.183 1.00 0.29 C ATOM 0 HA PRO A 71 2.151 0.723 -4.277 1.00 0.26 H new ATOM 0 HB2 PRO A 71 2.991 3.483 -5.151 1.00 0.30 H new ATOM 0 HB3 PRO A 71 3.135 2.759 -3.562 1.00 0.30 H new ATOM 0 HG2 PRO A 71 5.305 3.085 -5.053 1.00 0.32 H new ATOM 0 HG3 PRO A 71 5.116 1.622 -4.108 1.00 0.32 H new ATOM 0 HD2 PRO A 71 4.651 2.027 -7.070 1.00 0.29 H new ATOM 0 HD3 PRO A 71 5.453 0.696 -6.259 1.00 0.29 H new ATOM 1054 N ARG A 72 1.288 1.983 -7.129 1.00 0.24 N ATOM 1055 CA ARG A 72 0.143 2.306 -7.945 1.00 0.27 C ATOM 1056 C ARG A 72 -0.862 1.177 -7.839 1.00 0.23 C ATOM 1057 O ARG A 72 -2.022 1.423 -7.619 1.00 0.27 O ATOM 1058 CB ARG A 72 0.523 2.494 -9.410 1.00 0.36 C ATOM 1059 CG ARG A 72 -0.643 2.954 -10.273 1.00 0.53 C ATOM 1060 CD ARG A 72 -0.288 2.986 -11.745 1.00 0.72 C ATOM 1061 NE ARG A 72 0.908 3.781 -12.019 1.00 0.79 N ATOM 1062 CZ ARG A 72 0.921 5.034 -12.473 1.00 1.57 C ATOM 1063 NH1 ARG A 72 -0.210 5.710 -12.656 1.00 2.55 N ATOM 1064 NH2 ARG A 72 2.080 5.590 -12.763 1.00 1.67 N ATOM 0 H ARG A 72 2.160 1.886 -7.650 1.00 0.24 H new ATOM 0 HA ARG A 72 -0.278 3.244 -7.584 1.00 0.27 H new ATOM 0 HB2 ARG A 72 1.329 3.224 -9.480 1.00 0.36 H new ATOM 0 HB3 ARG A 72 0.910 1.554 -9.803 1.00 0.36 H new ATOM 0 HG2 ARG A 72 -1.491 2.287 -10.120 1.00 0.53 H new ATOM 0 HG3 ARG A 72 -0.958 3.948 -9.955 1.00 0.53 H new ATOM 0 HD2 ARG A 72 -0.131 1.967 -12.099 1.00 0.72 H new ATOM 0 HD3 ARG A 72 -1.127 3.394 -12.308 1.00 0.72 H new ATOM 0 HE ARG A 72 1.811 3.338 -11.848 1.00 0.79 H new ATOM 0 HH11 ARG A 72 -1.106 5.270 -12.448 1.00 2.55 H new ATOM 0 HH12 ARG A 72 -0.181 6.668 -13.004 1.00 2.55 H new ATOM 0 HH21 ARG A 72 2.944 5.062 -12.639 1.00 1.67 H new ATOM 0 HH22 ARG A 72 2.113 6.548 -13.112 1.00 1.67 H new ATOM 1078 N GLU A 73 -0.382 -0.066 -7.966 1.00 0.21 N ATOM 1079 CA GLU A 73 -1.235 -1.248 -7.840 1.00 0.24 C ATOM 1080 C GLU A 73 -1.857 -1.323 -6.458 1.00 0.21 C ATOM 1081 O GLU A 73 -3.019 -1.649 -6.322 1.00 0.24 O ATOM 1082 CB GLU A 73 -0.460 -2.541 -8.116 1.00 0.32 C ATOM 1083 CG GLU A 73 0.052 -2.685 -9.531 1.00 0.44 C ATOM 1084 CD GLU A 73 -1.052 -2.605 -10.548 1.00 1.27 C ATOM 1085 OE1 GLU A 73 -1.920 -3.496 -10.567 1.00 1.49 O ATOM 1086 OE2 GLU A 73 -1.068 -1.651 -11.345 1.00 2.08 O ATOM 0 H GLU A 73 0.598 -0.277 -8.157 1.00 0.21 H new ATOM 0 HA GLU A 73 -2.022 -1.149 -8.587 1.00 0.24 H new ATOM 0 HB2 GLU A 73 0.387 -2.593 -7.431 1.00 0.32 H new ATOM 0 HB3 GLU A 73 -1.105 -3.390 -7.890 1.00 0.32 H new ATOM 0 HG2 GLU A 73 0.785 -1.903 -9.731 1.00 0.44 H new ATOM 0 HG3 GLU A 73 0.568 -3.640 -9.633 1.00 0.44 H new ATOM 1093 N LEU A 74 -1.074 -1.000 -5.442 1.00 0.19 N ATOM 1094 CA LEU A 74 -1.552 -1.021 -4.062 1.00 0.21 C ATOM 1095 C LEU A 74 -2.665 0.037 -3.892 1.00 0.19 C ATOM 1096 O LEU A 74 -3.723 -0.237 -3.306 1.00 0.20 O ATOM 1097 CB LEU A 74 -0.345 -0.796 -3.098 1.00 0.25 C ATOM 1098 CG LEU A 74 -0.533 -1.052 -1.575 1.00 0.33 C ATOM 1099 CD1 LEU A 74 -1.383 0.011 -0.896 1.00 1.07 C ATOM 1100 CD2 LEU A 74 -1.120 -2.438 -1.327 1.00 0.88 C ATOM 0 H LEU A 74 -0.099 -0.718 -5.544 1.00 0.19 H new ATOM 0 HA LEU A 74 -1.988 -1.988 -3.813 1.00 0.21 H new ATOM 0 HB2 LEU A 74 0.471 -1.433 -3.440 1.00 0.25 H new ATOM 0 HB3 LEU A 74 -0.016 0.236 -3.219 1.00 0.25 H new ATOM 0 HG LEU A 74 0.460 -0.998 -1.129 1.00 0.33 H new ATOM 0 HD11 LEU A 74 -1.478 -0.222 0.165 1.00 1.07 H new ATOM 0 HD12 LEU A 74 -0.908 0.985 -1.012 1.00 1.07 H new ATOM 0 HD13 LEU A 74 -2.372 0.032 -1.353 1.00 1.07 H new ATOM 0 HD21 LEU A 74 -1.243 -2.595 -0.255 1.00 0.88 H new ATOM 0 HD22 LEU A 74 -2.090 -2.516 -1.818 1.00 0.88 H new ATOM 0 HD23 LEU A 74 -0.448 -3.195 -1.730 1.00 0.88 H new ATOM 1112 N LEU A 75 -2.427 1.222 -4.445 1.00 0.19 N ATOM 1113 CA LEU A 75 -3.398 2.306 -4.435 1.00 0.21 C ATOM 1114 C LEU A 75 -4.640 1.873 -5.204 1.00 0.20 C ATOM 1115 O LEU A 75 -5.758 1.984 -4.711 1.00 0.24 O ATOM 1116 CB LEU A 75 -2.796 3.555 -5.099 1.00 0.24 C ATOM 1117 CG LEU A 75 -3.668 4.813 -5.118 1.00 0.29 C ATOM 1118 CD1 LEU A 75 -3.915 5.317 -3.711 1.00 0.32 C ATOM 1119 CD2 LEU A 75 -3.028 5.894 -5.973 1.00 0.37 C ATOM 0 H LEU A 75 -1.552 1.456 -4.914 1.00 0.19 H new ATOM 0 HA LEU A 75 -3.664 2.542 -3.405 1.00 0.21 H new ATOM 0 HB2 LEU A 75 -1.863 3.795 -4.588 1.00 0.24 H new ATOM 0 HB3 LEU A 75 -2.540 3.303 -6.128 1.00 0.24 H new ATOM 0 HG LEU A 75 -4.631 4.554 -5.558 1.00 0.29 H new ATOM 0 HD11 LEU A 75 -4.537 6.211 -3.749 1.00 0.32 H new ATOM 0 HD12 LEU A 75 -4.423 4.546 -3.132 1.00 0.32 H new ATOM 0 HD13 LEU A 75 -2.963 5.557 -3.238 1.00 0.32 H new ATOM 0 HD21 LEU A 75 -3.663 6.780 -5.974 1.00 0.37 H new ATOM 0 HD22 LEU A 75 -2.050 6.149 -5.565 1.00 0.37 H new ATOM 0 HD23 LEU A 75 -2.912 5.529 -6.994 1.00 0.37 H new ATOM 1131 N ASP A 76 -4.405 1.347 -6.392 1.00 0.21 N ATOM 1132 CA ASP A 76 -5.433 0.850 -7.311 1.00 0.25 C ATOM 1133 C ASP A 76 -6.324 -0.176 -6.646 1.00 0.23 C ATOM 1134 O ASP A 76 -7.555 -0.070 -6.695 1.00 0.25 O ATOM 1135 CB ASP A 76 -4.763 0.238 -8.555 1.00 0.34 C ATOM 1136 CG ASP A 76 -5.725 -0.469 -9.478 1.00 0.65 C ATOM 1137 OD1 ASP A 76 -6.495 0.208 -10.181 1.00 0.72 O ATOM 1138 OD2 ASP A 76 -5.702 -1.713 -9.543 1.00 1.07 O ATOM 0 H ASP A 76 -3.461 1.247 -6.764 1.00 0.21 H new ATOM 0 HA ASP A 76 -6.059 1.692 -7.607 1.00 0.25 H new ATOM 0 HB2 ASP A 76 -4.256 1.028 -9.109 1.00 0.34 H new ATOM 0 HB3 ASP A 76 -3.997 -0.468 -8.234 1.00 0.34 H new ATOM 1143 N LEU A 77 -5.701 -1.139 -6.014 1.00 0.21 N ATOM 1144 CA LEU A 77 -6.378 -2.204 -5.318 1.00 0.23 C ATOM 1145 C LEU A 77 -7.256 -1.661 -4.194 1.00 0.26 C ATOM 1146 O LEU A 77 -8.467 -1.917 -4.163 1.00 0.31 O ATOM 1147 CB LEU A 77 -5.347 -3.191 -4.770 1.00 0.23 C ATOM 1148 CG LEU A 77 -5.884 -4.381 -3.990 1.00 0.30 C ATOM 1149 CD1 LEU A 77 -6.837 -5.201 -4.850 1.00 0.37 C ATOM 1150 CD2 LEU A 77 -4.731 -5.235 -3.496 1.00 0.32 C ATOM 0 H LEU A 77 -4.684 -1.205 -5.968 1.00 0.21 H new ATOM 0 HA LEU A 77 -7.032 -2.720 -6.021 1.00 0.23 H new ATOM 0 HB2 LEU A 77 -4.761 -3.570 -5.607 1.00 0.23 H new ATOM 0 HB3 LEU A 77 -4.662 -2.643 -4.124 1.00 0.23 H new ATOM 0 HG LEU A 77 -6.442 -4.016 -3.128 1.00 0.30 H new ATOM 0 HD11 LEU A 77 -7.210 -6.048 -4.274 1.00 0.37 H new ATOM 0 HD12 LEU A 77 -7.674 -4.577 -5.162 1.00 0.37 H new ATOM 0 HD13 LEU A 77 -6.309 -5.566 -5.731 1.00 0.37 H new ATOM 0 HD21 LEU A 77 -5.122 -6.086 -2.938 1.00 0.32 H new ATOM 0 HD22 LEU A 77 -4.153 -5.594 -4.348 1.00 0.32 H new ATOM 0 HD23 LEU A 77 -4.089 -4.639 -2.847 1.00 0.32 H new ATOM 1162 N ILE A 78 -6.668 -0.880 -3.299 1.00 0.26 N ATOM 1163 CA ILE A 78 -7.420 -0.348 -2.178 1.00 0.29 C ATOM 1164 C ILE A 78 -8.502 0.623 -2.643 1.00 0.29 C ATOM 1165 O ILE A 78 -9.632 0.552 -2.183 1.00 0.37 O ATOM 1166 CB ILE A 78 -6.517 0.288 -1.072 1.00 0.31 C ATOM 1167 CG1 ILE A 78 -5.582 -0.784 -0.486 1.00 0.31 C ATOM 1168 CG2 ILE A 78 -7.370 0.925 0.029 1.00 0.35 C ATOM 1169 CD1 ILE A 78 -4.790 -0.348 0.730 1.00 0.34 C ATOM 0 H ILE A 78 -5.686 -0.605 -3.328 1.00 0.26 H new ATOM 0 HA ILE A 78 -7.909 -1.203 -1.711 1.00 0.29 H new ATOM 0 HB ILE A 78 -5.913 1.076 -1.522 1.00 0.31 H new ATOM 0 HG12 ILE A 78 -6.177 -1.657 -0.219 1.00 0.31 H new ATOM 0 HG13 ILE A 78 -4.884 -1.099 -1.262 1.00 0.31 H new ATOM 0 HG21 ILE A 78 -6.719 1.361 0.787 1.00 0.35 H new ATOM 0 HG22 ILE A 78 -7.998 1.705 -0.402 1.00 0.35 H new ATOM 0 HG23 ILE A 78 -8.001 0.163 0.487 1.00 0.35 H new ATOM 0 HD11 ILE A 78 -4.161 -1.171 1.069 1.00 0.34 H new ATOM 0 HD12 ILE A 78 -4.162 0.504 0.469 1.00 0.34 H new ATOM 0 HD13 ILE A 78 -5.476 -0.063 1.528 1.00 0.34 H new ATOM 1181 N ASN A 79 -8.179 1.485 -3.600 1.00 0.27 N ATOM 1182 CA ASN A 79 -9.167 2.455 -4.110 1.00 0.32 C ATOM 1183 C ASN A 79 -10.297 1.757 -4.824 1.00 0.31 C ATOM 1184 O ASN A 79 -11.427 2.221 -4.796 1.00 0.37 O ATOM 1185 CB ASN A 79 -8.554 3.537 -5.019 1.00 0.44 C ATOM 1186 CG ASN A 79 -7.744 4.600 -4.279 1.00 0.71 C ATOM 1187 OD1 ASN A 79 -7.101 4.237 -3.203 1.00 1.53 O flip ATOM 1188 ND2 ASN A 79 -7.701 5.744 -4.689 1.00 0.89 N flip ATOM 0 H ASN A 79 -7.260 1.540 -4.038 1.00 0.27 H new ATOM 0 HA ASN A 79 -9.557 2.967 -3.230 1.00 0.32 H new ATOM 0 HB2 ASN A 79 -7.910 3.054 -5.754 1.00 0.44 H new ATOM 0 HB3 ASN A 79 -9.356 4.028 -5.571 1.00 0.44 H new ATOM 0 HD21 ASN A 79 -8.212 6.003 -5.533 1.00 0.89 H new ATOM 0 HD22 ASN A 79 -7.153 6.445 -4.189 1.00 0.89 H new ATOM 1195 N GLY A 80 -9.989 0.620 -5.429 1.00 0.32 N ATOM 1196 CA GLY A 80 -11.000 -0.171 -6.096 1.00 0.39 C ATOM 1197 C GLY A 80 -12.020 -0.696 -5.113 1.00 0.42 C ATOM 1198 O GLY A 80 -13.218 -0.767 -5.417 1.00 0.47 O ATOM 0 H GLY A 80 -9.048 0.229 -5.469 1.00 0.32 H new ATOM 0 HA2 GLY A 80 -11.499 0.435 -6.853 1.00 0.39 H new ATOM 0 HA3 GLY A 80 -10.529 -1.005 -6.615 1.00 0.39 H new ATOM 1202 N ALA A 81 -11.549 -1.047 -3.932 1.00 0.44 N ATOM 1203 CA ALA A 81 -12.416 -1.504 -2.865 1.00 0.51 C ATOM 1204 C ALA A 81 -13.149 -0.314 -2.249 1.00 0.52 C ATOM 1205 O ALA A 81 -14.357 -0.357 -2.048 1.00 0.65 O ATOM 1206 CB ALA A 81 -11.611 -2.249 -1.807 1.00 0.56 C ATOM 0 H ALA A 81 -10.559 -1.023 -3.686 1.00 0.44 H new ATOM 0 HA ALA A 81 -13.153 -2.194 -3.276 1.00 0.51 H new ATOM 0 HB1 ALA A 81 -12.277 -2.585 -1.013 1.00 0.56 H new ATOM 0 HB2 ALA A 81 -11.123 -3.112 -2.261 1.00 0.56 H new ATOM 0 HB3 ALA A 81 -10.856 -1.584 -1.389 1.00 0.56 H new ATOM 1212 N LEU A 82 -12.405 0.765 -2.013 1.00 0.46 N ATOM 1213 CA LEU A 82 -12.931 2.005 -1.419 1.00 0.54 C ATOM 1214 C LEU A 82 -14.057 2.615 -2.240 1.00 0.62 C ATOM 1215 O LEU A 82 -15.003 3.164 -1.686 1.00 0.84 O ATOM 1216 CB LEU A 82 -11.818 3.035 -1.231 1.00 0.55 C ATOM 1217 CG LEU A 82 -10.728 2.684 -0.221 1.00 0.58 C ATOM 1218 CD1 LEU A 82 -9.661 3.761 -0.202 1.00 1.24 C ATOM 1219 CD2 LEU A 82 -11.326 2.508 1.163 1.00 1.03 C ATOM 0 H LEU A 82 -11.409 0.809 -2.229 1.00 0.46 H new ATOM 0 HA LEU A 82 -13.340 1.729 -0.447 1.00 0.54 H new ATOM 0 HB2 LEU A 82 -11.345 3.206 -2.198 1.00 0.55 H new ATOM 0 HB3 LEU A 82 -12.273 3.978 -0.928 1.00 0.55 H new ATOM 0 HG LEU A 82 -10.267 1.743 -0.521 1.00 0.58 H new ATOM 0 HD11 LEU A 82 -8.891 3.497 0.523 1.00 1.24 H new ATOM 0 HD12 LEU A 82 -9.214 3.847 -1.192 1.00 1.24 H new ATOM 0 HD13 LEU A 82 -10.111 4.714 0.077 1.00 1.24 H new ATOM 0 HD21 LEU A 82 -10.536 2.258 1.871 1.00 1.03 H new ATOM 0 HD22 LEU A 82 -11.810 3.435 1.471 1.00 1.03 H new ATOM 0 HD23 LEU A 82 -12.062 1.704 1.142 1.00 1.03 H new ATOM 1231 N ALA A 83 -13.962 2.516 -3.553 1.00 0.53 N ATOM 1232 CA ALA A 83 -14.994 3.045 -4.433 1.00 0.66 C ATOM 1233 C ALA A 83 -16.309 2.278 -4.271 1.00 0.86 C ATOM 1234 O ALA A 83 -17.397 2.849 -4.401 1.00 1.05 O ATOM 1235 CB ALA A 83 -14.530 3.034 -5.879 1.00 0.64 C ATOM 0 H ALA A 83 -13.180 2.074 -4.037 1.00 0.53 H new ATOM 0 HA ALA A 83 -15.179 4.080 -4.146 1.00 0.66 H new ATOM 0 HB1 ALA A 83 -15.318 3.434 -6.517 1.00 0.64 H new ATOM 0 HB2 ALA A 83 -13.635 3.649 -5.979 1.00 0.64 H new ATOM 0 HB3 ALA A 83 -14.303 2.011 -6.180 1.00 0.64 H new ATOM 1241 N GLU A 84 -16.210 1.003 -3.924 1.00 0.92 N ATOM 1242 CA GLU A 84 -17.393 0.173 -3.747 1.00 1.18 C ATOM 1243 C GLU A 84 -17.874 0.246 -2.301 1.00 1.28 C ATOM 1244 O GLU A 84 -18.927 -0.297 -1.945 1.00 1.63 O ATOM 1245 CB GLU A 84 -17.108 -1.280 -4.125 1.00 1.30 C ATOM 1246 CG GLU A 84 -16.573 -1.468 -5.533 1.00 1.61 C ATOM 1247 CD GLU A 84 -17.450 -0.852 -6.590 1.00 2.08 C ATOM 1248 OE1 GLU A 84 -18.538 -1.389 -6.871 1.00 2.42 O ATOM 1249 OE2 GLU A 84 -17.045 0.154 -7.188 1.00 2.66 O ATOM 0 H GLU A 84 -15.326 0.522 -3.760 1.00 0.92 H new ATOM 0 HA GLU A 84 -18.173 0.553 -4.407 1.00 1.18 H new ATOM 0 HB2 GLU A 84 -16.388 -1.692 -3.418 1.00 1.30 H new ATOM 0 HB3 GLU A 84 -18.026 -1.857 -4.018 1.00 1.30 H new ATOM 0 HG2 GLU A 84 -15.577 -1.031 -5.597 1.00 1.61 H new ATOM 0 HG3 GLU A 84 -16.467 -2.534 -5.735 1.00 1.61 H new ATOM 1256 N ALA A 85 -17.095 0.897 -1.474 1.00 1.13 N ATOM 1257 CA ALA A 85 -17.424 1.065 -0.087 1.00 1.33 C ATOM 1258 C ALA A 85 -18.376 2.223 0.051 1.00 1.71 C ATOM 1259 O ALA A 85 -17.984 3.385 -0.088 1.00 2.30 O ATOM 1260 CB ALA A 85 -16.168 1.304 0.733 1.00 1.30 C ATOM 0 H ALA A 85 -16.211 1.326 -1.748 1.00 1.13 H new ATOM 0 HA ALA A 85 -17.899 0.158 0.288 1.00 1.33 H new ATOM 0 HB1 ALA A 85 -16.437 1.429 1.782 1.00 1.30 H new ATOM 0 HB2 ALA A 85 -15.498 0.451 0.629 1.00 1.30 H new ATOM 0 HB3 ALA A 85 -15.667 2.204 0.377 1.00 1.30 H new ATOM 1266 N ALA A 86 -19.614 1.917 0.257 1.00 2.12 N ATOM 1267 CA ALA A 86 -20.626 2.914 0.383 1.00 2.78 C ATOM 1268 C ALA A 86 -21.632 2.439 1.387 1.00 3.16 C ATOM 1269 O ALA A 86 -22.629 1.800 1.000 1.00 3.59 O ATOM 1270 CB ALA A 86 -21.278 3.188 -0.965 1.00 3.57 C ATOM 1271 OXT ALA A 86 -21.406 2.642 2.590 1.00 3.56 O ATOM 0 H ALA A 86 -19.955 0.960 0.343 1.00 2.12 H new ATOM 0 HA ALA A 86 -20.188 3.852 0.724 1.00 2.78 H new ATOM 0 HB1 ALA A 86 -22.047 3.951 -0.849 1.00 3.57 H new ATOM 0 HB2 ALA A 86 -20.524 3.538 -1.670 1.00 3.57 H new ATOM 0 HB3 ALA A 86 -21.731 2.271 -1.343 1.00 3.57 H new