USER MOD reduce.3.24.130724 H: found=0, std=0, add=480, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 481 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 5 GLN : amide:sc= -4.18! C(o=-3.8!,f=-5.7!) USER MOD Set 1.2: A 8 LYS NZ :NH3+ -151:sc= 0.373 (180deg=0) USER MOD Single : A 12 SER OG : rot 98:sc= -0.0784 USER MOD Single : A 26 ASN : amide:sc= -0.234 K(o=-0.23,f=-0.86) USER MOD Single : A 29 HIS : no HD1:sc= -7.81! C(o=-7.8!,f=-7.9!) USER MOD Single : A 32 SER OG : rot -129:sc= 1.91 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 37 GLN :FLIP amide:sc= -0.0165 F(o=-2.5,f=-0.017) USER MOD Single : A 38 GLN :FLIP amide:sc= -3.04! C(o=-7.3!,f=-3!) USER MOD Single : A 50 GLN :FLIP amide:sc= -1.15 F(o=-1.9,f=-1.1) USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 29 N ALA A 3 10.965 5.391 -3.264 1.00 0.00 N ATOM 30 CA ALA A 3 10.765 3.972 -3.083 1.00 0.00 C ATOM 31 C ALA A 3 11.242 3.576 -1.706 1.00 0.00 C ATOM 32 O ALA A 3 12.240 2.876 -1.540 1.00 0.00 O ATOM 33 CB ALA A 3 11.495 3.196 -4.151 1.00 0.00 C ATOM 0 HA ALA A 3 9.704 3.739 -3.172 1.00 0.00 H new ATOM 0 HB1 ALA A 3 11.334 2.129 -4.000 1.00 0.00 H new ATOM 0 HB2 ALA A 3 11.118 3.484 -5.132 1.00 0.00 H new ATOM 0 HB3 ALA A 3 12.562 3.413 -4.094 1.00 0.00 H new ATOM 39 N VAL A 4 10.538 4.085 -0.727 1.00 0.00 N ATOM 40 CA VAL A 4 10.855 3.831 0.660 1.00 0.00 C ATOM 41 C VAL A 4 9.863 2.833 1.249 1.00 0.00 C ATOM 42 O VAL A 4 8.668 2.871 0.943 1.00 0.00 O ATOM 43 CB VAL A 4 10.864 5.151 1.470 1.00 0.00 C ATOM 44 CG1 VAL A 4 9.467 5.625 1.815 1.00 0.00 C ATOM 45 CG2 VAL A 4 11.719 5.019 2.722 1.00 0.00 C ATOM 0 H VAL A 4 9.727 4.688 -0.867 1.00 0.00 H new ATOM 0 HA VAL A 4 11.854 3.399 0.718 1.00 0.00 H new ATOM 0 HB VAL A 4 11.309 5.912 0.829 1.00 0.00 H new ATOM 0 HG11 VAL A 4 9.528 6.554 2.383 1.00 0.00 H new ATOM 0 HG12 VAL A 4 8.904 5.797 0.898 1.00 0.00 H new ATOM 0 HG13 VAL A 4 8.963 4.866 2.413 1.00 0.00 H new ATOM 0 HG21 VAL A 4 11.707 5.960 3.271 1.00 0.00 H new ATOM 0 HG22 VAL A 4 11.320 4.225 3.353 1.00 0.00 H new ATOM 0 HG23 VAL A 4 12.743 4.777 2.439 1.00 0.00 H new ATOM 55 N GLN A 5 10.376 1.901 2.033 1.00 0.00 N ATOM 56 CA GLN A 5 9.552 0.897 2.675 1.00 0.00 C ATOM 57 C GLN A 5 8.569 1.567 3.622 1.00 0.00 C ATOM 58 O GLN A 5 8.959 2.123 4.646 1.00 0.00 O ATOM 59 CB GLN A 5 10.449 -0.080 3.455 1.00 0.00 C ATOM 60 CG GLN A 5 9.878 -1.482 3.646 1.00 0.00 C ATOM 61 CD GLN A 5 8.546 -1.504 4.365 1.00 0.00 C ATOM 62 OE1 GLN A 5 8.471 -1.565 5.591 1.00 0.00 O ATOM 63 NE2 GLN A 5 7.481 -1.477 3.596 1.00 0.00 N ATOM 0 H GLN A 5 11.371 1.820 2.241 1.00 0.00 H new ATOM 0 HA GLN A 5 8.994 0.347 1.917 1.00 0.00 H new ATOM 0 HB2 GLN A 5 11.404 -0.163 2.937 1.00 0.00 H new ATOM 0 HB3 GLN A 5 10.655 0.347 4.437 1.00 0.00 H new ATOM 0 HG2 GLN A 5 9.762 -1.953 2.670 1.00 0.00 H new ATOM 0 HG3 GLN A 5 10.594 -2.083 4.207 1.00 0.00 H new ATOM 0 HE21 GLN A 5 7.585 -1.426 2.583 1.00 0.00 H new ATOM 0 HE22 GLN A 5 6.550 -1.507 4.012 1.00 0.00 H new ATOM 72 N VAL A 6 7.300 1.533 3.264 1.00 0.00 N ATOM 73 CA VAL A 6 6.259 1.990 4.165 1.00 0.00 C ATOM 74 C VAL A 6 5.088 1.048 4.129 1.00 0.00 C ATOM 75 O VAL A 6 4.375 0.875 5.112 1.00 0.00 O ATOM 76 CB VAL A 6 5.763 3.421 3.836 1.00 0.00 C ATOM 77 CG1 VAL A 6 4.818 3.429 2.641 1.00 0.00 C ATOM 78 CG2 VAL A 6 5.096 4.030 5.061 1.00 0.00 C ATOM 0 H VAL A 6 6.966 1.196 2.361 1.00 0.00 H new ATOM 0 HA VAL A 6 6.702 2.011 5.161 1.00 0.00 H new ATOM 0 HB VAL A 6 6.627 4.027 3.564 1.00 0.00 H new ATOM 0 HG11 VAL A 6 4.492 4.450 2.442 1.00 0.00 H new ATOM 0 HG12 VAL A 6 5.335 3.036 1.766 1.00 0.00 H new ATOM 0 HG13 VAL A 6 3.950 2.807 2.859 1.00 0.00 H new ATOM 0 HG21 VAL A 6 4.749 5.036 4.824 1.00 0.00 H new ATOM 0 HG22 VAL A 6 4.247 3.414 5.357 1.00 0.00 H new ATOM 0 HG23 VAL A 6 5.813 4.077 5.880 1.00 0.00 H new ATOM 88 N LEU A 7 4.930 0.382 3.018 1.00 0.00 N ATOM 89 CA LEU A 7 3.756 -0.389 2.794 1.00 0.00 C ATOM 90 C LEU A 7 4.172 -1.828 2.709 1.00 0.00 C ATOM 91 O LEU A 7 5.298 -2.107 2.360 1.00 0.00 O ATOM 92 CB LEU A 7 3.098 0.093 1.499 1.00 0.00 C ATOM 93 CG LEU A 7 1.575 -0.059 1.457 1.00 0.00 C ATOM 94 CD1 LEU A 7 0.988 0.616 0.245 1.00 0.00 C ATOM 95 CD2 LEU A 7 1.147 -1.509 1.472 1.00 0.00 C ATOM 0 H LEU A 7 5.607 0.363 2.256 1.00 0.00 H new ATOM 0 HA LEU A 7 3.029 -0.279 3.599 1.00 0.00 H new ATOM 0 HB2 LEU A 7 3.348 1.143 1.350 1.00 0.00 H new ATOM 0 HB3 LEU A 7 3.527 -0.459 0.663 1.00 0.00 H new ATOM 0 HG LEU A 7 1.197 0.424 2.358 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.095 0.489 0.246 1.00 0.00 H new ATOM 0 HD12 LEU A 7 1.229 1.679 0.268 1.00 0.00 H new ATOM 0 HD13 LEU A 7 1.405 0.169 -0.658 1.00 0.00 H new ATOM 0 HD21 LEU A 7 0.059 -1.568 1.441 1.00 0.00 H new ATOM 0 HD22 LEU A 7 1.563 -2.020 0.604 1.00 0.00 H new ATOM 0 HD23 LEU A 7 1.510 -1.986 2.382 1.00 0.00 H new ATOM 107 N LYS A 8 3.326 -2.732 3.116 1.00 0.00 N ATOM 108 CA LYS A 8 3.597 -4.122 2.912 1.00 0.00 C ATOM 109 C LYS A 8 2.311 -4.878 2.771 1.00 0.00 C ATOM 110 O LYS A 8 1.285 -4.502 3.334 1.00 0.00 O ATOM 111 CB LYS A 8 4.457 -4.705 4.031 1.00 0.00 C ATOM 112 CG LYS A 8 3.905 -4.537 5.428 1.00 0.00 C ATOM 113 CD LYS A 8 4.890 -3.780 6.308 1.00 0.00 C ATOM 114 CE LYS A 8 4.869 -2.273 6.062 1.00 0.00 C ATOM 115 NZ LYS A 8 5.737 -1.552 7.034 1.00 0.00 N ATOM 0 H LYS A 8 2.446 -2.530 3.590 1.00 0.00 H new ATOM 0 HA LYS A 8 4.169 -4.223 1.990 1.00 0.00 H new ATOM 0 HB2 LYS A 8 4.599 -5.769 3.840 1.00 0.00 H new ATOM 0 HB3 LYS A 8 5.442 -4.240 3.989 1.00 0.00 H new ATOM 0 HG2 LYS A 8 2.958 -3.999 5.388 1.00 0.00 H new ATOM 0 HG3 LYS A 8 3.698 -5.515 5.863 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.659 -3.975 7.355 1.00 0.00 H new ATOM 0 HD3 LYS A 8 5.896 -4.159 6.128 1.00 0.00 H new ATOM 0 HE2 LYS A 8 5.205 -2.064 5.047 1.00 0.00 H new ATOM 0 HE3 LYS A 8 3.846 -1.904 6.141 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 5.362 -0.594 7.190 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 5.752 -2.069 7.936 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 6.704 -1.488 6.655 1.00 0.00 H new ATOM 129 N PHE A 9 2.382 -5.929 1.998 1.00 0.00 N ATOM 130 CA PHE A 9 1.245 -6.788 1.768 1.00 0.00 C ATOM 131 C PHE A 9 1.616 -8.187 2.218 1.00 0.00 C ATOM 132 O PHE A 9 2.137 -8.998 1.451 1.00 0.00 O ATOM 133 CB PHE A 9 0.771 -6.721 0.305 1.00 0.00 C ATOM 134 CG PHE A 9 1.810 -6.211 -0.657 1.00 0.00 C ATOM 135 CD1 PHE A 9 3.105 -6.698 -0.645 1.00 0.00 C ATOM 136 CD2 PHE A 9 1.484 -5.224 -1.570 1.00 0.00 C ATOM 137 CE1 PHE A 9 4.051 -6.212 -1.518 1.00 0.00 C ATOM 138 CE2 PHE A 9 2.426 -4.739 -2.451 1.00 0.00 C ATOM 139 CZ PHE A 9 3.711 -5.232 -2.422 1.00 0.00 C ATOM 0 H PHE A 9 3.229 -6.216 1.508 1.00 0.00 H new ATOM 0 HA PHE A 9 0.388 -6.452 2.352 1.00 0.00 H new ATOM 0 HB2 PHE A 9 0.458 -7.717 -0.010 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -0.107 -6.078 0.248 1.00 0.00 H new ATOM 0 HD1 PHE A 9 3.377 -7.470 0.059 1.00 0.00 H new ATOM 0 HD2 PHE A 9 0.479 -4.829 -1.592 1.00 0.00 H new ATOM 0 HE1 PHE A 9 5.059 -6.599 -1.494 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.157 -3.973 -3.163 1.00 0.00 H new ATOM 0 HZ PHE A 9 4.452 -4.850 -3.109 1.00 0.00 H new ATOM 149 N PRO A 10 1.392 -8.413 3.520 1.00 0.00 N ATOM 150 CA PRO A 10 1.709 -9.630 4.261 1.00 0.00 C ATOM 151 C PRO A 10 1.804 -10.896 3.428 1.00 0.00 C ATOM 152 O PRO A 10 0.795 -11.559 3.202 1.00 0.00 O ATOM 153 CB PRO A 10 0.489 -9.737 5.155 1.00 0.00 C ATOM 154 CG PRO A 10 0.021 -8.327 5.390 1.00 0.00 C ATOM 155 CD PRO A 10 0.750 -7.445 4.414 1.00 0.00 C ATOM 0 HA PRO A 10 2.687 -9.558 4.737 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -0.291 -10.333 4.681 1.00 0.00 H new ATOM 0 HB3 PRO A 10 0.737 -10.228 6.096 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -1.057 -8.251 5.246 1.00 0.00 H new ATOM 0 HG3 PRO A 10 0.228 -8.019 6.415 1.00 0.00 H new ATOM 0 HD2 PRO A 10 0.068 -6.787 3.875 1.00 0.00 H new ATOM 0 HD3 PRO A 10 1.481 -6.808 4.912 1.00 0.00 H new ATOM 163 N LEU A 11 3.022 -11.289 3.067 1.00 0.00 N ATOM 164 CA LEU A 11 3.229 -12.481 2.243 1.00 0.00 C ATOM 165 C LEU A 11 2.881 -13.737 3.027 1.00 0.00 C ATOM 166 O LEU A 11 2.809 -14.840 2.492 1.00 0.00 O ATOM 167 CB LEU A 11 4.676 -12.526 1.727 1.00 0.00 C ATOM 168 CG LEU A 11 5.800 -12.463 2.773 1.00 0.00 C ATOM 169 CD1 LEU A 11 5.861 -13.746 3.548 1.00 0.00 C ATOM 170 CD2 LEU A 11 7.133 -12.216 2.111 1.00 0.00 C ATOM 0 H LEU A 11 3.879 -10.803 3.330 1.00 0.00 H new ATOM 0 HA LEU A 11 2.565 -12.434 1.380 1.00 0.00 H new ATOM 0 HB2 LEU A 11 4.801 -13.444 1.153 1.00 0.00 H new ATOM 0 HB3 LEU A 11 4.813 -11.696 1.034 1.00 0.00 H new ATOM 0 HG LEU A 11 5.583 -11.638 3.452 1.00 0.00 H new ATOM 0 HD11 LEU A 11 6.662 -13.688 4.286 1.00 0.00 H new ATOM 0 HD12 LEU A 11 4.911 -13.910 4.056 1.00 0.00 H new ATOM 0 HD13 LEU A 11 6.055 -14.574 2.866 1.00 0.00 H new ATOM 0 HD21 LEU A 11 7.914 -12.175 2.870 1.00 0.00 H new ATOM 0 HD22 LEU A 11 7.348 -13.025 1.412 1.00 0.00 H new ATOM 0 HD23 LEU A 11 7.101 -11.269 1.571 1.00 0.00 H new ATOM 182 N SER A 12 2.649 -13.524 4.300 1.00 0.00 N ATOM 183 CA SER A 12 2.365 -14.570 5.247 1.00 0.00 C ATOM 184 C SER A 12 0.862 -14.765 5.460 1.00 0.00 C ATOM 185 O SER A 12 0.446 -15.697 6.149 1.00 0.00 O ATOM 186 CB SER A 12 3.010 -14.160 6.564 1.00 0.00 C ATOM 187 OG SER A 12 4.418 -14.075 6.435 1.00 0.00 O ATOM 0 H SER A 12 2.653 -12.592 4.715 1.00 0.00 H new ATOM 0 HA SER A 12 2.758 -15.515 4.871 1.00 0.00 H new ATOM 0 HB2 SER A 12 2.612 -13.197 6.884 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.755 -14.883 7.339 1.00 0.00 H new ATOM 0 HG SER A 12 4.678 -13.140 6.297 1.00 0.00 H new ATOM 193 N VAL A 13 0.037 -13.908 4.865 1.00 0.00 N ATOM 194 CA VAL A 13 -1.390 -13.955 5.137 1.00 0.00 C ATOM 195 C VAL A 13 -2.161 -13.906 3.841 1.00 0.00 C ATOM 196 O VAL A 13 -1.586 -13.978 2.752 1.00 0.00 O ATOM 197 CB VAL A 13 -1.851 -12.793 6.070 1.00 0.00 C ATOM 198 CG1 VAL A 13 -0.822 -12.514 7.147 1.00 0.00 C ATOM 199 CG2 VAL A 13 -2.166 -11.519 5.293 1.00 0.00 C ATOM 0 H VAL A 13 0.327 -13.187 4.204 1.00 0.00 H new ATOM 0 HA VAL A 13 -1.593 -14.892 5.655 1.00 0.00 H new ATOM 0 HB VAL A 13 -2.774 -13.123 6.547 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -1.171 -11.699 7.782 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -0.677 -13.409 7.752 1.00 0.00 H new ATOM 0 HG13 VAL A 13 0.123 -12.233 6.683 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -2.482 -10.739 5.986 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -1.275 -11.190 4.758 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.966 -11.717 4.579 1.00 0.00 H new ATOM 209 N ASP A 14 -3.457 -13.785 3.974 1.00 0.00 N ATOM 210 CA ASP A 14 -4.331 -13.631 2.835 1.00 0.00 C ATOM 211 C ASP A 14 -4.279 -12.181 2.367 1.00 0.00 C ATOM 212 O ASP A 14 -5.269 -11.446 2.392 1.00 0.00 O ATOM 213 CB ASP A 14 -5.742 -14.050 3.210 1.00 0.00 C ATOM 214 CG ASP A 14 -6.652 -14.161 2.003 1.00 0.00 C ATOM 215 OD1 ASP A 14 -6.212 -14.704 0.967 1.00 0.00 O ATOM 216 OD2 ASP A 14 -7.817 -13.724 2.089 1.00 0.00 O ATOM 0 H ASP A 14 -3.938 -13.790 4.874 1.00 0.00 H new ATOM 0 HA ASP A 14 -4.005 -14.271 2.015 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -5.708 -15.010 3.726 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -6.159 -13.326 3.911 1.00 0.00 H new ATOM 221 N LEU A 15 -3.077 -11.795 1.966 1.00 0.00 N ATOM 222 CA LEU A 15 -2.743 -10.453 1.521 1.00 0.00 C ATOM 223 C LEU A 15 -3.577 -9.989 0.346 1.00 0.00 C ATOM 224 O LEU A 15 -3.520 -8.830 -0.002 1.00 0.00 O ATOM 225 CB LEU A 15 -1.269 -10.431 1.146 1.00 0.00 C ATOM 226 CG LEU A 15 -0.761 -11.734 0.524 1.00 0.00 C ATOM 227 CD1 LEU A 15 -1.426 -12.022 -0.812 1.00 0.00 C ATOM 228 CD2 LEU A 15 0.714 -11.679 0.340 1.00 0.00 C ATOM 0 H LEU A 15 -2.280 -12.431 1.941 1.00 0.00 H new ATOM 0 HA LEU A 15 -2.958 -9.765 2.339 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -1.096 -9.615 0.444 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -0.682 -10.214 2.038 1.00 0.00 H new ATOM 0 HG LEU A 15 -1.017 -12.540 1.212 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -1.037 -12.955 -1.218 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -2.503 -12.109 -0.671 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -1.216 -11.208 -1.506 1.00 0.00 H new ATOM 0 HD21 LEU A 15 1.060 -12.613 -0.103 1.00 0.00 H new ATOM 0 HD22 LEU A 15 0.968 -10.848 -0.319 1.00 0.00 H new ATOM 0 HD23 LEU A 15 1.196 -11.536 1.307 1.00 0.00 H new ATOM 240 N ALA A 16 -4.348 -10.880 -0.261 1.00 0.00 N ATOM 241 CA ALA A 16 -5.202 -10.506 -1.385 1.00 0.00 C ATOM 242 C ALA A 16 -6.086 -9.324 -1.015 1.00 0.00 C ATOM 243 O ALA A 16 -6.548 -8.584 -1.880 1.00 0.00 O ATOM 244 CB ALA A 16 -6.050 -11.685 -1.823 1.00 0.00 C ATOM 0 H ALA A 16 -4.402 -11.864 0.003 1.00 0.00 H new ATOM 0 HA ALA A 16 -4.564 -10.211 -2.218 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -6.680 -11.388 -2.661 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -5.401 -12.506 -2.129 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -6.679 -12.009 -0.994 1.00 0.00 H new ATOM 250 N GLY A 17 -6.287 -9.147 0.281 1.00 0.00 N ATOM 251 CA GLY A 17 -7.026 -8.020 0.765 1.00 0.00 C ATOM 252 C GLY A 17 -6.254 -6.719 0.638 1.00 0.00 C ATOM 253 O GLY A 17 -6.801 -5.718 0.187 1.00 0.00 O ATOM 0 H GLY A 17 -5.944 -9.776 1.007 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -7.962 -7.939 0.212 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -7.287 -8.183 1.811 1.00 0.00 H new ATOM 257 N PHE A 18 -4.981 -6.719 1.023 1.00 0.00 N ATOM 258 CA PHE A 18 -4.202 -5.489 0.990 1.00 0.00 C ATOM 259 C PHE A 18 -3.400 -5.359 -0.298 1.00 0.00 C ATOM 260 O PHE A 18 -3.372 -4.294 -0.909 1.00 0.00 O ATOM 261 CB PHE A 18 -3.259 -5.382 2.174 1.00 0.00 C ATOM 262 CG PHE A 18 -2.845 -3.960 2.450 1.00 0.00 C ATOM 263 CD1 PHE A 18 -3.311 -2.924 1.646 1.00 0.00 C ATOM 264 CD2 PHE A 18 -2.009 -3.653 3.510 1.00 0.00 C ATOM 265 CE1 PHE A 18 -2.952 -1.618 1.897 1.00 0.00 C ATOM 266 CE2 PHE A 18 -1.644 -2.343 3.763 1.00 0.00 C ATOM 267 CZ PHE A 18 -2.115 -1.326 2.950 1.00 0.00 C ATOM 0 H PHE A 18 -4.476 -7.541 1.355 1.00 0.00 H new ATOM 0 HA PHE A 18 -4.926 -4.676 1.041 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -3.743 -5.795 3.059 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -2.372 -5.986 1.984 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -3.963 -3.147 0.814 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -1.638 -4.444 4.145 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -3.327 -0.824 1.268 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -0.993 -2.114 4.593 1.00 0.00 H new ATOM 0 HZ PHE A 18 -1.826 -0.303 3.142 1.00 0.00 H new ATOM 277 N VAL A 19 -2.745 -6.427 -0.720 1.00 0.00 N ATOM 278 CA VAL A 19 -1.980 -6.375 -1.949 1.00 0.00 C ATOM 279 C VAL A 19 -2.952 -6.165 -3.073 1.00 0.00 C ATOM 280 O VAL A 19 -2.665 -5.501 -4.054 1.00 0.00 O ATOM 281 CB VAL A 19 -1.167 -7.674 -2.207 1.00 0.00 C ATOM 282 CG1 VAL A 19 -2.061 -8.840 -2.603 1.00 0.00 C ATOM 283 CG2 VAL A 19 -0.099 -7.455 -3.268 1.00 0.00 C ATOM 0 H VAL A 19 -2.728 -7.326 -0.238 1.00 0.00 H new ATOM 0 HA VAL A 19 -1.256 -5.563 -1.875 1.00 0.00 H new ATOM 0 HB VAL A 19 -0.681 -7.928 -1.265 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -1.449 -9.726 -2.773 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -2.774 -9.040 -1.803 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -2.601 -8.591 -3.517 1.00 0.00 H new ATOM 0 HG21 VAL A 19 0.453 -8.382 -3.426 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -0.571 -7.150 -4.202 1.00 0.00 H new ATOM 0 HG23 VAL A 19 0.588 -6.676 -2.937 1.00 0.00 H new ATOM 293 N GLY A 20 -4.127 -6.720 -2.869 1.00 0.00 N ATOM 294 CA GLY A 20 -5.227 -6.492 -3.767 1.00 0.00 C ATOM 295 C GLY A 20 -5.707 -5.082 -3.643 1.00 0.00 C ATOM 296 O GLY A 20 -6.059 -4.466 -4.628 1.00 0.00 O ATOM 0 H GLY A 20 -4.341 -7.335 -2.084 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -4.916 -6.690 -4.793 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -6.040 -7.182 -3.542 1.00 0.00 H new ATOM 300 N LEU A 21 -5.613 -4.539 -2.439 1.00 0.00 N ATOM 301 CA LEU A 21 -6.198 -3.236 -2.152 1.00 0.00 C ATOM 302 C LEU A 21 -5.564 -2.141 -3.001 1.00 0.00 C ATOM 303 O LEU A 21 -6.265 -1.339 -3.609 1.00 0.00 O ATOM 304 CB LEU A 21 -6.072 -2.905 -0.665 1.00 0.00 C ATOM 305 CG LEU A 21 -6.741 -1.600 -0.225 1.00 0.00 C ATOM 306 CD1 LEU A 21 -7.199 -1.701 1.217 1.00 0.00 C ATOM 307 CD2 LEU A 21 -5.788 -0.426 -0.382 1.00 0.00 C ATOM 0 H LEU A 21 -5.140 -4.976 -1.648 1.00 0.00 H new ATOM 0 HA LEU A 21 -7.256 -3.284 -2.409 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -6.501 -3.726 -0.090 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -5.014 -2.855 -0.409 1.00 0.00 H new ATOM 0 HG LEU A 21 -7.609 -1.433 -0.863 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -7.672 -0.765 1.515 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -7.915 -2.517 1.315 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -6.339 -1.893 1.859 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -6.284 0.491 -0.064 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -4.903 -0.591 0.232 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -5.493 -0.334 -1.427 1.00 0.00 H new ATOM 319 N LEU A 22 -4.242 -2.111 -3.074 1.00 0.00 N ATOM 320 CA LEU A 22 -3.593 -1.051 -3.815 1.00 0.00 C ATOM 321 C LEU A 22 -3.367 -1.453 -5.249 1.00 0.00 C ATOM 322 O LEU A 22 -3.216 -0.612 -6.142 1.00 0.00 O ATOM 323 CB LEU A 22 -2.290 -0.579 -3.196 1.00 0.00 C ATOM 324 CG LEU A 22 -1.304 -1.596 -2.588 1.00 0.00 C ATOM 325 CD1 LEU A 22 -1.601 -1.848 -1.122 1.00 0.00 C ATOM 326 CD2 LEU A 22 -1.258 -2.909 -3.343 1.00 0.00 C ATOM 0 H LEU A 22 -3.616 -2.790 -2.641 1.00 0.00 H new ATOM 0 HA LEU A 22 -4.280 -0.206 -3.776 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -1.750 -0.026 -3.964 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -2.545 0.132 -2.410 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.318 -1.139 -2.678 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -0.887 -2.570 -0.725 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -1.518 -0.913 -0.568 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -2.612 -2.243 -1.018 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -0.545 -3.580 -2.863 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -2.247 -3.367 -3.337 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -0.949 -2.726 -4.372 1.00 0.00 H new ATOM 338 N ARG A 23 -3.296 -2.742 -5.452 1.00 0.00 N ATOM 339 CA ARG A 23 -3.249 -3.295 -6.790 1.00 0.00 C ATOM 340 C ARG A 23 -4.518 -2.899 -7.520 1.00 0.00 C ATOM 341 O ARG A 23 -4.546 -2.749 -8.738 1.00 0.00 O ATOM 342 CB ARG A 23 -3.148 -4.796 -6.688 1.00 0.00 C ATOM 343 CG ARG A 23 -2.781 -5.481 -7.990 1.00 0.00 C ATOM 344 CD ARG A 23 -3.713 -6.643 -8.258 1.00 0.00 C ATOM 345 NE ARG A 23 -3.651 -7.086 -9.649 1.00 0.00 N ATOM 346 CZ ARG A 23 -4.708 -7.132 -10.462 1.00 0.00 C ATOM 347 NH1 ARG A 23 -5.910 -6.813 -10.005 1.00 0.00 N ATOM 348 NH2 ARG A 23 -4.563 -7.514 -11.726 1.00 0.00 N ATOM 0 H ARG A 23 -3.269 -3.437 -4.706 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.387 -2.916 -7.338 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.403 -5.049 -5.934 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -4.102 -5.191 -6.338 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -2.835 -4.767 -8.812 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -1.751 -5.836 -7.944 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -3.455 -7.474 -7.601 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -4.735 -6.351 -8.016 1.00 0.00 H new ATOM 0 HE ARG A 23 -2.747 -7.377 -10.020 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -6.027 -6.532 -9.031 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -6.718 -6.848 -10.627 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -3.641 -7.773 -12.078 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -5.373 -7.548 -12.345 1.00 0.00 H new ATOM 362 N ARG A 24 -5.556 -2.713 -6.726 1.00 0.00 N ATOM 363 CA ARG A 24 -6.844 -2.252 -7.199 1.00 0.00 C ATOM 364 C ARG A 24 -6.795 -0.780 -7.556 1.00 0.00 C ATOM 365 O ARG A 24 -7.565 -0.304 -8.392 1.00 0.00 O ATOM 366 CB ARG A 24 -7.885 -2.478 -6.112 1.00 0.00 C ATOM 367 CG ARG A 24 -8.389 -3.914 -6.034 1.00 0.00 C ATOM 368 CD ARG A 24 -8.871 -4.392 -7.389 1.00 0.00 C ATOM 369 NE ARG A 24 -9.731 -3.399 -8.035 1.00 0.00 N ATOM 370 CZ ARG A 24 -10.069 -3.426 -9.323 1.00 0.00 C ATOM 371 NH1 ARG A 24 -9.719 -4.456 -10.090 1.00 0.00 N ATOM 372 NH2 ARG A 24 -10.774 -2.427 -9.834 1.00 0.00 N ATOM 0 H ARG A 24 -5.526 -2.881 -5.720 1.00 0.00 H new ATOM 0 HA ARG A 24 -7.109 -2.813 -8.095 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -7.458 -2.200 -5.149 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -8.732 -1.814 -6.289 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -7.591 -4.565 -5.677 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -9.202 -3.980 -5.310 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -8.013 -4.602 -8.028 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -9.418 -5.327 -7.272 1.00 0.00 H new ATOM 0 HE ARG A 24 -10.095 -2.638 -7.462 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -9.189 -5.231 -9.692 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -9.981 -4.470 -11.076 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -11.054 -1.645 -9.242 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -11.037 -2.440 -10.819 1.00 0.00 H new ATOM 386 N LEU A 25 -5.876 -0.062 -6.928 1.00 0.00 N ATOM 387 CA LEU A 25 -5.803 1.374 -7.100 1.00 0.00 C ATOM 388 C LEU A 25 -5.174 1.734 -8.439 1.00 0.00 C ATOM 389 O LEU A 25 -5.706 2.567 -9.172 1.00 0.00 O ATOM 390 CB LEU A 25 -5.008 1.996 -5.955 1.00 0.00 C ATOM 391 CG LEU A 25 -4.694 3.479 -6.116 1.00 0.00 C ATOM 392 CD1 LEU A 25 -5.365 4.303 -5.027 1.00 0.00 C ATOM 393 CD2 LEU A 25 -3.197 3.690 -6.122 1.00 0.00 C ATOM 0 H LEU A 25 -5.175 -0.452 -6.298 1.00 0.00 H new ATOM 0 HA LEU A 25 -6.817 1.773 -7.088 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -5.566 1.857 -5.029 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -4.070 1.452 -5.847 1.00 0.00 H new ATOM 0 HG LEU A 25 -5.095 3.820 -7.071 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -5.123 5.357 -5.167 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -6.445 4.168 -5.082 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -5.008 3.976 -4.051 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.980 4.752 -6.237 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -2.776 3.333 -5.182 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -2.755 3.137 -6.951 1.00 0.00 H new ATOM 405 N ASN A 26 -4.061 1.071 -8.759 1.00 0.00 N ATOM 406 CA ASN A 26 -3.262 1.396 -9.939 1.00 0.00 C ATOM 407 C ASN A 26 -1.903 0.689 -9.900 1.00 0.00 C ATOM 408 O ASN A 26 -1.137 0.780 -10.855 1.00 0.00 O ATOM 409 CB ASN A 26 -3.041 2.917 -10.038 1.00 0.00 C ATOM 410 CG ASN A 26 -2.369 3.347 -11.333 1.00 0.00 C ATOM 411 OD1 ASN A 26 -2.542 2.722 -12.381 1.00 0.00 O ATOM 412 ND2 ASN A 26 -1.606 4.430 -11.270 1.00 0.00 N ATOM 0 H ASN A 26 -3.690 0.296 -8.209 1.00 0.00 H new ATOM 0 HA ASN A 26 -3.813 1.050 -10.814 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -4.003 3.423 -9.951 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -2.432 3.244 -9.195 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -1.137 4.773 -12.108 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -1.488 4.920 -10.383 1.00 0.00 H new ATOM 419 N VAL A 27 -1.630 -0.041 -8.806 1.00 0.00 N ATOM 420 CA VAL A 27 -0.359 -0.768 -8.604 1.00 0.00 C ATOM 421 C VAL A 27 0.856 -0.068 -9.257 1.00 0.00 C ATOM 422 O VAL A 27 1.510 -0.589 -10.161 1.00 0.00 O ATOM 423 CB VAL A 27 -0.484 -2.256 -9.056 1.00 0.00 C ATOM 424 CG1 VAL A 27 -0.857 -2.378 -10.528 1.00 0.00 C ATOM 425 CG2 VAL A 27 0.785 -3.041 -8.761 1.00 0.00 C ATOM 0 H VAL A 27 -2.286 -0.146 -8.032 1.00 0.00 H new ATOM 0 HA VAL A 27 -0.164 -0.756 -7.532 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.295 -2.689 -8.471 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -0.933 -3.431 -10.798 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -1.815 -1.889 -10.702 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -0.090 -1.901 -11.138 1.00 0.00 H new ATOM 0 HG21 VAL A 27 0.659 -4.073 -9.090 1.00 0.00 H new ATOM 0 HG22 VAL A 27 1.623 -2.590 -9.292 1.00 0.00 H new ATOM 0 HG23 VAL A 27 0.983 -3.023 -7.689 1.00 0.00 H new ATOM 435 N PRO A 28 1.158 1.145 -8.775 1.00 0.00 N ATOM 436 CA PRO A 28 2.256 1.978 -9.272 1.00 0.00 C ATOM 437 C PRO A 28 3.492 1.930 -8.375 1.00 0.00 C ATOM 438 O PRO A 28 4.162 2.943 -8.180 1.00 0.00 O ATOM 439 CB PRO A 28 1.618 3.349 -9.146 1.00 0.00 C ATOM 440 CG PRO A 28 0.928 3.263 -7.822 1.00 0.00 C ATOM 441 CD PRO A 28 0.400 1.857 -7.729 1.00 0.00 C ATOM 0 HA PRO A 28 2.609 1.681 -10.260 1.00 0.00 H new ATOM 0 HB2 PRO A 28 2.361 4.146 -9.165 1.00 0.00 H new ATOM 0 HB3 PRO A 28 0.917 3.547 -9.957 1.00 0.00 H new ATOM 0 HG2 PRO A 28 1.618 3.477 -7.006 1.00 0.00 H new ATOM 0 HG3 PRO A 28 0.119 3.990 -7.754 1.00 0.00 H new ATOM 0 HD2 PRO A 28 0.572 1.426 -6.743 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -0.674 1.817 -7.911 1.00 0.00 H new ATOM 449 N HIS A 29 3.797 0.765 -7.838 1.00 0.00 N ATOM 450 CA HIS A 29 4.730 0.680 -6.717 1.00 0.00 C ATOM 451 C HIS A 29 5.746 -0.434 -6.872 1.00 0.00 C ATOM 452 O HIS A 29 5.650 -1.266 -7.769 1.00 0.00 O ATOM 453 CB HIS A 29 3.954 0.450 -5.426 1.00 0.00 C ATOM 454 CG HIS A 29 3.003 -0.711 -5.504 1.00 0.00 C ATOM 455 ND1 HIS A 29 1.631 -0.569 -5.481 1.00 0.00 N ATOM 456 CD2 HIS A 29 3.235 -2.046 -5.612 1.00 0.00 C ATOM 457 CE1 HIS A 29 1.065 -1.760 -5.571 1.00 0.00 C ATOM 458 NE2 HIS A 29 2.014 -2.671 -5.652 1.00 0.00 N ATOM 0 H HIS A 29 3.421 -0.130 -8.151 1.00 0.00 H new ATOM 0 HA HIS A 29 5.275 1.624 -6.692 1.00 0.00 H new ATOM 0 HB2 HIS A 29 4.659 0.280 -4.612 1.00 0.00 H new ATOM 0 HB3 HIS A 29 3.395 1.353 -5.180 1.00 0.00 H new ATOM 0 HD2 HIS A 29 4.201 -2.526 -5.658 1.00 0.00 H new ATOM 0 HE1 HIS A 29 0.003 -1.954 -5.577 1.00 0.00 H new ATOM 0 HE2 HIS A 29 1.865 -3.677 -5.731 1.00 0.00 H new ATOM 467 N ARG A 30 6.695 -0.444 -5.948 1.00 0.00 N ATOM 468 CA ARG A 30 7.713 -1.480 -5.885 1.00 0.00 C ATOM 469 C ARG A 30 7.348 -2.550 -4.859 1.00 0.00 C ATOM 470 O ARG A 30 7.020 -2.236 -3.718 1.00 0.00 O ATOM 471 CB ARG A 30 9.056 -0.849 -5.522 1.00 0.00 C ATOM 472 CG ARG A 30 10.115 -1.870 -5.155 1.00 0.00 C ATOM 473 CD ARG A 30 11.359 -1.219 -4.577 1.00 0.00 C ATOM 474 NE ARG A 30 11.952 -0.240 -5.484 1.00 0.00 N ATOM 475 CZ ARG A 30 13.224 0.147 -5.425 1.00 0.00 C ATOM 476 NH1 ARG A 30 14.068 -0.464 -4.602 1.00 0.00 N ATOM 477 NH2 ARG A 30 13.658 1.123 -6.208 1.00 0.00 N ATOM 0 H ARG A 30 6.780 0.266 -5.221 1.00 0.00 H new ATOM 0 HA ARG A 30 7.781 -1.959 -6.862 1.00 0.00 H new ATOM 0 HB2 ARG A 30 9.410 -0.254 -6.364 1.00 0.00 H new ATOM 0 HB3 ARG A 30 8.915 -0.165 -4.685 1.00 0.00 H new ATOM 0 HG2 ARG A 30 9.704 -2.573 -4.431 1.00 0.00 H new ATOM 0 HG3 ARG A 30 10.385 -2.446 -6.040 1.00 0.00 H new ATOM 0 HD2 ARG A 30 11.105 -0.731 -3.636 1.00 0.00 H new ATOM 0 HD3 ARG A 30 12.095 -1.990 -4.348 1.00 0.00 H new ATOM 0 HE ARG A 30 11.357 0.171 -6.204 1.00 0.00 H new ATOM 0 HH11 ARG A 30 13.742 -1.231 -4.014 1.00 0.00 H new ATOM 0 HH12 ARG A 30 15.043 -0.166 -4.558 1.00 0.00 H new ATOM 0 HH21 ARG A 30 13.017 1.579 -6.857 1.00 0.00 H new ATOM 0 HH22 ARG A 30 14.633 1.419 -6.162 1.00 0.00 H new ATOM 491 N VAL A 31 7.380 -3.803 -5.290 1.00 0.00 N ATOM 492 CA VAL A 31 7.180 -4.951 -4.413 1.00 0.00 C ATOM 493 C VAL A 31 8.511 -5.636 -4.100 1.00 0.00 C ATOM 494 O VAL A 31 9.305 -5.915 -4.999 1.00 0.00 O ATOM 495 CB VAL A 31 6.236 -5.986 -5.066 1.00 0.00 C ATOM 496 CG1 VAL A 31 6.053 -7.213 -4.175 1.00 0.00 C ATOM 497 CG2 VAL A 31 4.900 -5.342 -5.396 1.00 0.00 C ATOM 0 H VAL A 31 7.546 -4.055 -6.264 1.00 0.00 H new ATOM 0 HA VAL A 31 6.733 -4.579 -3.491 1.00 0.00 H new ATOM 0 HB VAL A 31 6.693 -6.328 -5.995 1.00 0.00 H new ATOM 0 HG11 VAL A 31 5.384 -7.921 -4.664 1.00 0.00 H new ATOM 0 HG12 VAL A 31 7.020 -7.686 -4.004 1.00 0.00 H new ATOM 0 HG13 VAL A 31 5.625 -6.909 -3.220 1.00 0.00 H new ATOM 0 HG21 VAL A 31 4.244 -6.081 -5.856 1.00 0.00 H new ATOM 0 HG22 VAL A 31 4.441 -4.968 -4.481 1.00 0.00 H new ATOM 0 HG23 VAL A 31 5.056 -4.515 -6.088 1.00 0.00 H new ATOM 507 N SER A 32 8.747 -5.884 -2.828 1.00 0.00 N ATOM 508 CA SER A 32 9.912 -6.639 -2.386 1.00 0.00 C ATOM 509 C SER A 32 9.532 -7.469 -1.164 1.00 0.00 C ATOM 510 O SER A 32 8.351 -7.665 -0.900 1.00 0.00 O ATOM 511 CB SER A 32 11.071 -5.698 -2.057 1.00 0.00 C ATOM 512 OG SER A 32 10.809 -4.958 -0.884 1.00 0.00 O ATOM 0 H SER A 32 8.141 -5.571 -2.070 1.00 0.00 H new ATOM 0 HA SER A 32 10.239 -7.302 -3.187 1.00 0.00 H new ATOM 0 HB2 SER A 32 11.987 -6.275 -1.929 1.00 0.00 H new ATOM 0 HB3 SER A 32 11.238 -5.016 -2.891 1.00 0.00 H new ATOM 0 HG SER A 32 10.959 -4.005 -1.058 1.00 0.00 H new ATOM 518 N GLU A 33 10.516 -7.984 -0.443 1.00 0.00 N ATOM 519 CA GLU A 33 10.251 -8.754 0.769 1.00 0.00 C ATOM 520 C GLU A 33 11.040 -8.200 1.956 1.00 0.00 C ATOM 521 O GLU A 33 12.268 -8.308 2.003 1.00 0.00 O ATOM 522 CB GLU A 33 10.596 -10.225 0.533 1.00 0.00 C ATOM 523 CG GLU A 33 9.644 -10.920 -0.426 1.00 0.00 C ATOM 524 CD GLU A 33 10.219 -12.200 -0.989 1.00 0.00 C ATOM 525 OE1 GLU A 33 10.545 -13.115 -0.203 1.00 0.00 O ATOM 526 OE2 GLU A 33 10.342 -12.300 -2.227 1.00 0.00 O ATOM 0 H GLU A 33 11.505 -7.885 -0.673 1.00 0.00 H new ATOM 0 HA GLU A 33 9.191 -8.671 1.008 1.00 0.00 H new ATOM 0 HB2 GLU A 33 11.611 -10.294 0.141 1.00 0.00 H new ATOM 0 HB3 GLU A 33 10.587 -10.751 1.488 1.00 0.00 H new ATOM 0 HG2 GLU A 33 8.711 -11.142 0.091 1.00 0.00 H new ATOM 0 HG3 GLU A 33 9.401 -10.244 -1.246 1.00 0.00 H new ATOM 533 N GLU A 34 10.328 -7.600 2.907 1.00 0.00 N ATOM 534 CA GLU A 34 10.950 -7.043 4.107 1.00 0.00 C ATOM 535 C GLU A 34 10.404 -7.688 5.372 1.00 0.00 C ATOM 536 O GLU A 34 9.189 -7.734 5.583 1.00 0.00 O ATOM 537 CB GLU A 34 10.739 -5.529 4.204 1.00 0.00 C ATOM 538 CG GLU A 34 11.697 -4.717 3.351 1.00 0.00 C ATOM 539 CD GLU A 34 13.136 -4.859 3.801 1.00 0.00 C ATOM 540 OE1 GLU A 34 13.539 -4.145 4.745 1.00 0.00 O ATOM 541 OE2 GLU A 34 13.870 -5.685 3.222 1.00 0.00 O ATOM 0 H GLU A 34 9.315 -7.487 2.870 1.00 0.00 H new ATOM 0 HA GLU A 34 12.016 -7.255 4.021 1.00 0.00 H new ATOM 0 HB2 GLU A 34 9.717 -5.295 3.907 1.00 0.00 H new ATOM 0 HB3 GLU A 34 10.847 -5.223 5.245 1.00 0.00 H new ATOM 0 HG2 GLU A 34 11.612 -5.034 2.312 1.00 0.00 H new ATOM 0 HG3 GLU A 34 11.410 -3.666 3.388 1.00 0.00 H new ATOM 548 N SER A 35 11.314 -8.212 6.184 1.00 0.00 N ATOM 549 CA SER A 35 11.006 -8.655 7.545 1.00 0.00 C ATOM 550 C SER A 35 10.020 -9.827 7.586 1.00 0.00 C ATOM 551 O SER A 35 9.553 -10.217 8.660 1.00 0.00 O ATOM 552 CB SER A 35 10.462 -7.473 8.358 1.00 0.00 C ATOM 553 OG SER A 35 11.387 -6.393 8.363 1.00 0.00 O ATOM 0 H SER A 35 12.290 -8.344 5.920 1.00 0.00 H new ATOM 0 HA SER A 35 11.935 -9.018 7.985 1.00 0.00 H new ATOM 0 HB2 SER A 35 9.513 -7.142 7.936 1.00 0.00 H new ATOM 0 HB3 SER A 35 10.263 -7.791 9.381 1.00 0.00 H new ATOM 0 HG SER A 35 11.019 -5.650 8.885 1.00 0.00 H new ATOM 559 N GLY A 36 9.706 -10.394 6.428 1.00 0.00 N ATOM 560 CA GLY A 36 8.824 -11.531 6.384 1.00 0.00 C ATOM 561 C GLY A 36 7.472 -11.159 5.842 1.00 0.00 C ATOM 562 O GLY A 36 6.500 -11.896 5.992 1.00 0.00 O ATOM 0 H GLY A 36 10.050 -10.082 5.520 1.00 0.00 H new ATOM 0 HA2 GLY A 36 9.264 -12.311 5.762 1.00 0.00 H new ATOM 0 HA3 GLY A 36 8.714 -11.946 7.386 1.00 0.00 H new ATOM 566 N GLN A 37 7.402 -9.987 5.241 1.00 0.00 N ATOM 567 CA GLN A 37 6.228 -9.560 4.531 1.00 0.00 C ATOM 568 C GLN A 37 6.665 -9.014 3.199 1.00 0.00 C ATOM 569 O GLN A 37 7.740 -8.443 3.093 1.00 0.00 O ATOM 570 CB GLN A 37 5.461 -8.492 5.319 1.00 0.00 C ATOM 571 CG GLN A 37 4.763 -9.034 6.550 1.00 0.00 C ATOM 572 CD GLN A 37 4.011 -7.956 7.288 1.00 0.00 C ATOM 573 OE1 GLN A 37 2.778 -7.745 6.879 1.00 0.00 O flip ATOM 574 NE2 GLN A 37 4.535 -7.317 8.199 1.00 0.00 N flip ATOM 0 H GLN A 37 8.163 -9.308 5.236 1.00 0.00 H new ATOM 0 HA GLN A 37 5.554 -10.406 4.395 1.00 0.00 H new ATOM 0 HB2 GLN A 37 6.154 -7.706 5.620 1.00 0.00 H new ATOM 0 HB3 GLN A 37 4.721 -8.031 4.665 1.00 0.00 H new ATOM 0 HG2 GLN A 37 4.072 -9.824 6.257 1.00 0.00 H new ATOM 0 HG3 GLN A 37 5.499 -9.485 7.216 1.00 0.00 H new ATOM 0 HE21 GLN A 37 5.495 -7.520 8.478 1.00 0.00 H new ATOM 0 HE22 GLN A 37 4.010 -6.584 8.675 1.00 0.00 H new ATOM 583 N GLN A 38 5.867 -9.219 2.174 1.00 0.00 N ATOM 584 CA GLN A 38 6.127 -8.564 0.931 1.00 0.00 C ATOM 585 C GLN A 38 5.862 -7.118 1.173 1.00 0.00 C ATOM 586 O GLN A 38 4.876 -6.789 1.806 1.00 0.00 O ATOM 587 CB GLN A 38 5.191 -9.055 -0.152 1.00 0.00 C ATOM 588 CG GLN A 38 5.302 -10.521 -0.494 1.00 0.00 C ATOM 589 CD GLN A 38 4.062 -10.991 -1.211 1.00 0.00 C ATOM 590 OE1 GLN A 38 2.922 -10.429 -0.821 1.00 0.00 O flip ATOM 591 NE2 GLN A 38 4.113 -11.866 -2.072 1.00 0.00 N flip ATOM 0 H GLN A 38 5.047 -9.826 2.184 1.00 0.00 H new ATOM 0 HA GLN A 38 7.147 -8.760 0.601 1.00 0.00 H new ATOM 0 HB2 GLN A 38 4.166 -8.849 0.157 1.00 0.00 H new ATOM 0 HB3 GLN A 38 5.374 -8.474 -1.056 1.00 0.00 H new ATOM 0 HG2 GLN A 38 6.178 -10.689 -1.121 1.00 0.00 H new ATOM 0 HG3 GLN A 38 5.446 -11.103 0.416 1.00 0.00 H new ATOM 0 HE21 GLN A 38 5.012 -12.268 -2.338 1.00 0.00 H new ATOM 0 HE22 GLN A 38 3.256 -12.191 -2.520 1.00 0.00 H new ATOM 600 N VAL A 39 6.724 -6.259 0.728 1.00 0.00 N ATOM 601 CA VAL A 39 6.578 -4.885 1.075 1.00 0.00 C ATOM 602 C VAL A 39 6.652 -4.003 -0.147 1.00 0.00 C ATOM 603 O VAL A 39 7.297 -4.315 -1.141 1.00 0.00 O ATOM 604 CB VAL A 39 7.574 -4.472 2.161 1.00 0.00 C ATOM 605 CG1 VAL A 39 7.468 -5.446 3.287 1.00 0.00 C ATOM 606 CG2 VAL A 39 8.949 -4.399 1.628 1.00 0.00 C ATOM 0 H VAL A 39 7.523 -6.481 0.134 1.00 0.00 H new ATOM 0 HA VAL A 39 5.584 -4.749 1.501 1.00 0.00 H new ATOM 0 HB VAL A 39 7.334 -3.472 2.523 1.00 0.00 H new ATOM 0 HG11 VAL A 39 8.170 -5.170 4.074 1.00 0.00 H new ATOM 0 HG12 VAL A 39 6.453 -5.433 3.685 1.00 0.00 H new ATOM 0 HG13 VAL A 39 7.703 -6.447 2.925 1.00 0.00 H new ATOM 0 HG21 VAL A 39 9.633 -4.103 2.424 1.00 0.00 H new ATOM 0 HG22 VAL A 39 9.242 -5.375 1.242 1.00 0.00 H new ATOM 0 HG23 VAL A 39 8.989 -3.664 0.824 1.00 0.00 H new ATOM 616 N LEU A 40 5.958 -2.921 -0.039 1.00 0.00 N ATOM 617 CA LEU A 40 5.647 -2.053 -1.124 1.00 0.00 C ATOM 618 C LEU A 40 6.243 -0.684 -0.844 1.00 0.00 C ATOM 619 O LEU A 40 6.066 -0.118 0.239 1.00 0.00 O ATOM 620 CB LEU A 40 4.127 -2.046 -1.212 1.00 0.00 C ATOM 621 CG LEU A 40 3.460 -1.155 -2.269 1.00 0.00 C ATOM 622 CD1 LEU A 40 1.968 -1.417 -2.281 1.00 0.00 C ATOM 623 CD2 LEU A 40 3.712 0.320 -2.016 1.00 0.00 C ATOM 0 H LEU A 40 5.574 -2.603 0.851 1.00 0.00 H new ATOM 0 HA LEU A 40 6.064 -2.371 -2.079 1.00 0.00 H new ATOM 0 HB2 LEU A 40 3.800 -3.071 -1.388 1.00 0.00 H new ATOM 0 HB3 LEU A 40 3.740 -1.751 -0.237 1.00 0.00 H new ATOM 0 HG LEU A 40 3.898 -1.404 -3.235 1.00 0.00 H new ATOM 0 HD11 LEU A 40 1.494 -0.785 -3.031 1.00 0.00 H new ATOM 0 HD12 LEU A 40 1.784 -2.464 -2.521 1.00 0.00 H new ATOM 0 HD13 LEU A 40 1.551 -1.191 -1.300 1.00 0.00 H new ATOM 0 HD21 LEU A 40 3.221 0.911 -2.789 1.00 0.00 H new ATOM 0 HD22 LEU A 40 3.312 0.595 -1.040 1.00 0.00 H new ATOM 0 HD23 LEU A 40 4.784 0.515 -2.037 1.00 0.00 H new ATOM 635 N TRP A 41 6.969 -0.169 -1.814 1.00 0.00 N ATOM 636 CA TRP A 41 7.704 1.064 -1.634 1.00 0.00 C ATOM 637 C TRP A 41 7.307 2.032 -2.719 1.00 0.00 C ATOM 638 O TRP A 41 7.759 1.884 -3.859 1.00 0.00 O ATOM 639 CB TRP A 41 9.235 0.850 -1.746 1.00 0.00 C ATOM 640 CG TRP A 41 9.735 -0.402 -1.106 1.00 0.00 C ATOM 641 CD1 TRP A 41 9.140 -1.604 -1.186 1.00 0.00 C ATOM 642 CD2 TRP A 41 10.927 -0.603 -0.339 1.00 0.00 C ATOM 643 NE1 TRP A 41 9.829 -2.529 -0.507 1.00 0.00 N ATOM 644 CE2 TRP A 41 10.935 -1.956 0.028 1.00 0.00 C ATOM 645 CE3 TRP A 41 11.978 0.209 0.089 1.00 0.00 C ATOM 646 CZ2 TRP A 41 11.929 -2.520 0.800 1.00 0.00 C ATOM 647 CZ3 TRP A 41 12.982 -0.357 0.854 1.00 0.00 C ATOM 648 CH2 TRP A 41 12.949 -1.711 1.207 1.00 0.00 C ATOM 0 H TRP A 41 7.066 -0.588 -2.739 1.00 0.00 H new ATOM 0 HA TRP A 41 7.469 1.442 -0.639 1.00 0.00 H new ATOM 0 HB2 TRP A 41 9.511 0.839 -2.800 1.00 0.00 H new ATOM 0 HB3 TRP A 41 9.742 1.702 -1.293 1.00 0.00 H new ATOM 0 HD1 TRP A 41 8.226 -1.798 -1.727 1.00 0.00 H new ATOM 0 HE1 TRP A 41 9.564 -3.509 -0.408 1.00 0.00 H new ATOM 0 HE3 TRP A 41 12.007 1.257 -0.171 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 11.901 -3.565 1.072 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 13.806 0.257 1.185 1.00 0.00 H new ATOM 0 HH2 TRP A 41 13.744 -2.122 1.811 1.00 0.00 H new ATOM 659 N VAL A 42 6.420 2.966 -2.436 1.00 0.00 N ATOM 660 CA VAL A 42 6.249 4.043 -3.395 1.00 0.00 C ATOM 661 C VAL A 42 5.942 5.451 -2.811 1.00 0.00 C ATOM 662 O VAL A 42 5.324 6.272 -3.493 1.00 0.00 O ATOM 663 CB VAL A 42 5.203 3.640 -4.457 1.00 0.00 C ATOM 664 CG1 VAL A 42 3.779 3.777 -3.945 1.00 0.00 C ATOM 665 CG2 VAL A 42 5.403 4.413 -5.744 1.00 0.00 C ATOM 0 H VAL A 42 5.836 3.006 -1.601 1.00 0.00 H new ATOM 0 HA VAL A 42 7.233 4.169 -3.847 1.00 0.00 H new ATOM 0 HB VAL A 42 5.360 2.583 -4.672 1.00 0.00 H new ATOM 0 HG11 VAL A 42 3.081 3.482 -4.728 1.00 0.00 H new ATOM 0 HG12 VAL A 42 3.642 3.134 -3.075 1.00 0.00 H new ATOM 0 HG13 VAL A 42 3.592 4.813 -3.663 1.00 0.00 H new ATOM 0 HG21 VAL A 42 4.652 4.108 -6.472 1.00 0.00 H new ATOM 0 HG22 VAL A 42 5.304 5.480 -5.546 1.00 0.00 H new ATOM 0 HG23 VAL A 42 6.397 4.208 -6.141 1.00 0.00 H new ATOM 675 N PRO A 43 6.361 5.807 -1.572 1.00 0.00 N ATOM 676 CA PRO A 43 6.243 7.161 -1.090 1.00 0.00 C ATOM 677 C PRO A 43 7.597 7.842 -0.869 1.00 0.00 C ATOM 678 O PRO A 43 8.604 7.469 -1.469 1.00 0.00 O ATOM 679 CB PRO A 43 5.596 6.859 0.228 1.00 0.00 C ATOM 680 CG PRO A 43 6.415 5.738 0.750 1.00 0.00 C ATOM 681 CD PRO A 43 6.865 4.975 -0.469 1.00 0.00 C ATOM 0 HA PRO A 43 5.721 7.841 -1.763 1.00 0.00 H new ATOM 0 HB2 PRO A 43 5.618 7.720 0.896 1.00 0.00 H new ATOM 0 HB3 PRO A 43 4.551 6.574 0.109 1.00 0.00 H new ATOM 0 HG2 PRO A 43 7.268 6.106 1.321 1.00 0.00 H new ATOM 0 HG3 PRO A 43 5.833 5.104 1.419 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.949 4.869 -0.504 1.00 0.00 H new ATOM 0 HD3 PRO A 43 6.446 3.969 -0.495 1.00 0.00 H new ATOM 689 N ASP A 44 7.602 8.818 0.031 1.00 0.00 N ATOM 690 CA ASP A 44 8.816 9.540 0.396 1.00 0.00 C ATOM 691 C ASP A 44 9.017 9.518 1.906 1.00 0.00 C ATOM 692 O ASP A 44 9.835 8.768 2.434 1.00 0.00 O ATOM 693 CB ASP A 44 8.742 11.000 -0.058 1.00 0.00 C ATOM 694 CG ASP A 44 8.845 11.193 -1.557 1.00 0.00 C ATOM 695 OD1 ASP A 44 7.886 10.848 -2.275 1.00 0.00 O ATOM 696 OD2 ASP A 44 9.865 11.754 -2.012 1.00 0.00 O ATOM 0 H ASP A 44 6.768 9.131 0.527 1.00 0.00 H new ATOM 0 HA ASP A 44 9.651 9.044 -0.100 1.00 0.00 H new ATOM 0 HB2 ASP A 44 7.801 11.429 0.288 1.00 0.00 H new ATOM 0 HB3 ASP A 44 9.544 11.559 0.424 1.00 0.00 H new ATOM 701 N GLU A 45 8.254 10.358 2.597 1.00 0.00 N ATOM 702 CA GLU A 45 8.331 10.454 4.048 1.00 0.00 C ATOM 703 C GLU A 45 6.956 10.734 4.633 1.00 0.00 C ATOM 704 O GLU A 45 6.308 9.835 5.156 1.00 0.00 O ATOM 705 CB GLU A 45 9.318 11.546 4.451 1.00 0.00 C ATOM 706 CG GLU A 45 9.451 11.724 5.950 1.00 0.00 C ATOM 707 CD GLU A 45 10.467 12.783 6.310 1.00 0.00 C ATOM 708 OE1 GLU A 45 11.676 12.490 6.244 1.00 0.00 O ATOM 709 OE2 GLU A 45 10.062 13.911 6.658 1.00 0.00 O ATOM 0 H GLU A 45 7.572 10.985 2.171 1.00 0.00 H new ATOM 0 HA GLU A 45 8.685 9.503 4.445 1.00 0.00 H new ATOM 0 HB2 GLU A 45 10.297 11.310 4.034 1.00 0.00 H new ATOM 0 HB3 GLU A 45 9.002 12.491 4.009 1.00 0.00 H new ATOM 0 HG2 GLU A 45 8.482 11.995 6.370 1.00 0.00 H new ATOM 0 HG3 GLU A 45 9.741 10.776 6.403 1.00 0.00 H new ATOM 716 N ARG A 46 6.499 11.981 4.529 1.00 0.00 N ATOM 717 CA ARG A 46 5.141 12.314 4.945 1.00 0.00 C ATOM 718 C ARG A 46 4.162 11.626 4.007 1.00 0.00 C ATOM 719 O ARG A 46 3.044 11.269 4.374 1.00 0.00 O ATOM 720 CB ARG A 46 4.899 13.832 4.944 1.00 0.00 C ATOM 721 CG ARG A 46 4.791 14.460 3.557 1.00 0.00 C ATOM 722 CD ARG A 46 6.140 14.613 2.881 1.00 0.00 C ATOM 723 NE ARG A 46 7.100 15.348 3.703 1.00 0.00 N ATOM 724 CZ ARG A 46 8.422 15.281 3.538 1.00 0.00 C ATOM 725 NH1 ARG A 46 8.935 14.598 2.520 1.00 0.00 N ATOM 726 NH2 ARG A 46 9.237 15.923 4.365 1.00 0.00 N ATOM 0 H ARG A 46 7.041 12.765 4.166 1.00 0.00 H new ATOM 0 HA ARG A 46 4.994 11.967 5.968 1.00 0.00 H new ATOM 0 HB2 ARG A 46 3.982 14.040 5.495 1.00 0.00 H new ATOM 0 HB3 ARG A 46 5.712 14.316 5.485 1.00 0.00 H new ATOM 0 HG2 ARG A 46 4.143 13.845 2.933 1.00 0.00 H new ATOM 0 HG3 ARG A 46 4.317 15.438 3.641 1.00 0.00 H new ATOM 0 HD2 ARG A 46 6.543 13.626 2.654 1.00 0.00 H new ATOM 0 HD3 ARG A 46 6.010 15.131 1.931 1.00 0.00 H new ATOM 0 HE ARG A 46 6.738 15.946 4.445 1.00 0.00 H new ATOM 0 HH11 ARG A 46 8.317 14.123 1.862 1.00 0.00 H new ATOM 0 HH12 ARG A 46 9.946 14.549 2.397 1.00 0.00 H new ATOM 0 HH21 ARG A 46 8.854 16.473 5.134 1.00 0.00 H new ATOM 0 HH22 ARG A 46 10.247 15.867 4.232 1.00 0.00 H new ATOM 740 N LEU A 47 4.644 11.402 2.797 1.00 0.00 N ATOM 741 CA LEU A 47 3.862 10.798 1.744 1.00 0.00 C ATOM 742 C LEU A 47 3.682 9.313 2.033 1.00 0.00 C ATOM 743 O LEU A 47 2.664 8.739 1.706 1.00 0.00 O ATOM 744 CB LEU A 47 4.562 11.027 0.401 1.00 0.00 C ATOM 745 CG LEU A 47 3.673 10.927 -0.841 1.00 0.00 C ATOM 746 CD1 LEU A 47 4.385 11.521 -2.047 1.00 0.00 C ATOM 747 CD2 LEU A 47 3.300 9.480 -1.123 1.00 0.00 C ATOM 0 H LEU A 47 5.597 11.638 2.520 1.00 0.00 H new ATOM 0 HA LEU A 47 2.874 11.255 1.697 1.00 0.00 H new ATOM 0 HB2 LEU A 47 5.022 12.015 0.417 1.00 0.00 H new ATOM 0 HB3 LEU A 47 5.370 10.301 0.306 1.00 0.00 H new ATOM 0 HG LEU A 47 2.759 11.491 -0.651 1.00 0.00 H new ATOM 0 HD11 LEU A 47 3.742 11.444 -2.924 1.00 0.00 H new ATOM 0 HD12 LEU A 47 4.612 12.570 -1.855 1.00 0.00 H new ATOM 0 HD13 LEU A 47 5.312 10.976 -2.227 1.00 0.00 H new ATOM 0 HD21 LEU A 47 2.668 9.433 -2.010 1.00 0.00 H new ATOM 0 HD22 LEU A 47 4.205 8.897 -1.291 1.00 0.00 H new ATOM 0 HD23 LEU A 47 2.759 9.071 -0.270 1.00 0.00 H new ATOM 759 N ALA A 48 4.685 8.712 2.663 1.00 0.00 N ATOM 760 CA ALA A 48 4.625 7.317 3.104 1.00 0.00 C ATOM 761 C ALA A 48 3.294 6.978 3.773 1.00 0.00 C ATOM 762 O ALA A 48 2.700 5.923 3.524 1.00 0.00 O ATOM 763 CB ALA A 48 5.776 7.058 4.060 1.00 0.00 C ATOM 0 H ALA A 48 5.566 9.176 2.884 1.00 0.00 H new ATOM 0 HA ALA A 48 4.708 6.676 2.227 1.00 0.00 H new ATOM 0 HB1 ALA A 48 5.743 6.022 4.397 1.00 0.00 H new ATOM 0 HB2 ALA A 48 6.721 7.244 3.550 1.00 0.00 H new ATOM 0 HB3 ALA A 48 5.691 7.722 4.920 1.00 0.00 H new ATOM 769 N GLU A 49 2.803 7.913 4.563 1.00 0.00 N ATOM 770 CA GLU A 49 1.597 7.701 5.342 1.00 0.00 C ATOM 771 C GLU A 49 0.398 7.969 4.460 1.00 0.00 C ATOM 772 O GLU A 49 -0.626 7.306 4.543 1.00 0.00 O ATOM 773 CB GLU A 49 1.600 8.614 6.567 1.00 0.00 C ATOM 774 CG GLU A 49 2.819 8.417 7.456 1.00 0.00 C ATOM 775 CD GLU A 49 2.868 7.036 8.090 1.00 0.00 C ATOM 776 OE1 GLU A 49 3.273 6.068 7.409 1.00 0.00 O ATOM 777 OE2 GLU A 49 2.511 6.914 9.279 1.00 0.00 O ATOM 0 H GLU A 49 3.224 8.834 4.683 1.00 0.00 H new ATOM 0 HA GLU A 49 1.552 6.672 5.698 1.00 0.00 H new ATOM 0 HB2 GLU A 49 1.561 9.653 6.239 1.00 0.00 H new ATOM 0 HB3 GLU A 49 0.698 8.431 7.151 1.00 0.00 H new ATOM 0 HG2 GLU A 49 3.722 8.573 6.866 1.00 0.00 H new ATOM 0 HG3 GLU A 49 2.816 9.173 8.242 1.00 0.00 H new ATOM 784 N GLN A 50 0.559 8.934 3.587 1.00 0.00 N ATOM 785 CA GLN A 50 -0.429 9.255 2.593 1.00 0.00 C ATOM 786 C GLN A 50 -0.650 8.058 1.661 1.00 0.00 C ATOM 787 O GLN A 50 -1.775 7.763 1.260 1.00 0.00 O ATOM 788 CB GLN A 50 0.060 10.493 1.826 1.00 0.00 C ATOM 789 CG GLN A 50 -0.396 10.563 0.387 1.00 0.00 C ATOM 790 CD GLN A 50 -1.846 10.979 0.247 1.00 0.00 C ATOM 791 OE1 GLN A 50 -2.746 10.018 0.311 1.00 0.00 O flip ATOM 792 NE2 GLN A 50 -2.156 12.162 0.108 1.00 0.00 N flip ATOM 0 H GLN A 50 1.390 9.524 3.549 1.00 0.00 H new ATOM 0 HA GLN A 50 -1.390 9.476 3.057 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -0.285 11.386 2.347 1.00 0.00 H new ATOM 0 HB3 GLN A 50 1.150 10.512 1.849 1.00 0.00 H new ATOM 0 HG2 GLN A 50 0.233 11.270 -0.154 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -0.256 9.589 -0.081 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -1.430 12.877 0.063 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -3.139 12.427 0.038 1.00 0.00 H new ATOM 801 N VAL A 51 0.413 7.326 1.386 1.00 0.00 N ATOM 802 CA VAL A 51 0.393 6.340 0.330 1.00 0.00 C ATOM 803 C VAL A 51 -0.284 5.059 0.803 1.00 0.00 C ATOM 804 O VAL A 51 -1.296 4.668 0.254 1.00 0.00 O ATOM 805 CB VAL A 51 1.821 6.087 -0.258 1.00 0.00 C ATOM 806 CG1 VAL A 51 2.516 4.857 0.303 1.00 0.00 C ATOM 807 CG2 VAL A 51 1.757 6.012 -1.773 1.00 0.00 C ATOM 0 H VAL A 51 1.301 7.398 1.882 1.00 0.00 H new ATOM 0 HA VAL A 51 -0.203 6.735 -0.493 1.00 0.00 H new ATOM 0 HB VAL A 51 2.428 6.938 0.051 1.00 0.00 H new ATOM 0 HG11 VAL A 51 3.499 4.754 -0.156 1.00 0.00 H new ATOM 0 HG12 VAL A 51 2.629 4.963 1.382 1.00 0.00 H new ATOM 0 HG13 VAL A 51 1.919 3.971 0.086 1.00 0.00 H new ATOM 0 HG21 VAL A 51 2.756 5.836 -2.171 1.00 0.00 H new ATOM 0 HG22 VAL A 51 1.099 5.195 -2.069 1.00 0.00 H new ATOM 0 HG23 VAL A 51 1.370 6.951 -2.168 1.00 0.00 H new ATOM 817 N ARG A 52 0.211 4.443 1.860 1.00 0.00 N ATOM 818 CA ARG A 52 -0.362 3.180 2.298 1.00 0.00 C ATOM 819 C ARG A 52 -1.662 3.421 3.037 1.00 0.00 C ATOM 820 O ARG A 52 -2.640 2.691 2.855 1.00 0.00 O ATOM 821 CB ARG A 52 0.615 2.418 3.190 1.00 0.00 C ATOM 822 CG ARG A 52 0.797 3.041 4.563 1.00 0.00 C ATOM 823 CD ARG A 52 1.846 2.334 5.384 1.00 0.00 C ATOM 824 NE ARG A 52 2.267 3.170 6.506 1.00 0.00 N ATOM 825 CZ ARG A 52 2.621 2.719 7.704 1.00 0.00 C ATOM 826 NH1 ARG A 52 2.577 1.421 7.979 1.00 0.00 N ATOM 827 NH2 ARG A 52 3.016 3.584 8.625 1.00 0.00 N ATOM 0 H ARG A 52 0.991 4.785 2.422 1.00 0.00 H new ATOM 0 HA ARG A 52 -0.563 2.574 1.414 1.00 0.00 H new ATOM 0 HB2 ARG A 52 0.262 1.394 3.309 1.00 0.00 H new ATOM 0 HB3 ARG A 52 1.583 2.366 2.693 1.00 0.00 H new ATOM 0 HG2 ARG A 52 1.075 4.089 4.449 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -0.153 3.019 5.097 1.00 0.00 H new ATOM 0 HD2 ARG A 52 1.450 1.389 5.756 1.00 0.00 H new ATOM 0 HD3 ARG A 52 2.706 2.095 4.758 1.00 0.00 H new ATOM 0 HE ARG A 52 2.291 4.179 6.358 1.00 0.00 H new ATOM 0 HH11 ARG A 52 2.269 0.759 7.267 1.00 0.00 H new ATOM 0 HH12 ARG A 52 2.851 1.086 8.902 1.00 0.00 H new ATOM 0 HH21 ARG A 52 3.045 4.581 8.410 1.00 0.00 H new ATOM 0 HH22 ARG A 52 3.291 3.254 9.550 1.00 0.00 H new ATOM 841 N GLU A 53 -1.691 4.474 3.838 1.00 0.00 N ATOM 842 CA GLU A 53 -2.814 4.686 4.708 1.00 0.00 C ATOM 843 C GLU A 53 -3.987 5.207 3.927 1.00 0.00 C ATOM 844 O GLU A 53 -5.057 4.673 4.034 1.00 0.00 O ATOM 845 CB GLU A 53 -2.481 5.612 5.867 1.00 0.00 C ATOM 846 CG GLU A 53 -1.293 5.141 6.679 1.00 0.00 C ATOM 847 CD GLU A 53 -1.324 5.653 8.099 1.00 0.00 C ATOM 848 OE1 GLU A 53 -0.893 6.797 8.336 1.00 0.00 O ATOM 849 OE2 GLU A 53 -1.796 4.907 8.984 1.00 0.00 O ATOM 0 H GLU A 53 -0.957 5.180 3.897 1.00 0.00 H new ATOM 0 HA GLU A 53 -3.077 3.721 5.142 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -2.277 6.610 5.480 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -3.350 5.695 6.520 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -1.273 4.051 6.689 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -0.373 5.472 6.197 1.00 0.00 H new ATOM 856 N LEU A 54 -3.805 6.206 3.092 1.00 0.00 N ATOM 857 CA LEU A 54 -4.959 6.744 2.409 1.00 0.00 C ATOM 858 C LEU A 54 -5.355 5.859 1.251 1.00 0.00 C ATOM 859 O LEU A 54 -6.512 5.806 0.890 1.00 0.00 O ATOM 860 CB LEU A 54 -4.771 8.191 1.972 1.00 0.00 C ATOM 861 CG LEU A 54 -4.760 9.184 3.129 1.00 0.00 C ATOM 862 CD1 LEU A 54 -3.437 9.104 3.863 1.00 0.00 C ATOM 863 CD2 LEU A 54 -5.028 10.596 2.637 1.00 0.00 C ATOM 0 H LEU A 54 -2.911 6.646 2.876 1.00 0.00 H new ATOM 0 HA LEU A 54 -5.777 6.754 3.129 1.00 0.00 H new ATOM 0 HB2 LEU A 54 -3.834 8.276 1.423 1.00 0.00 H new ATOM 0 HB3 LEU A 54 -5.571 8.460 1.282 1.00 0.00 H new ATOM 0 HG LEU A 54 -5.559 8.923 3.822 1.00 0.00 H new ATOM 0 HD11 LEU A 54 -3.435 9.816 4.688 1.00 0.00 H new ATOM 0 HD12 LEU A 54 -3.298 8.096 4.253 1.00 0.00 H new ATOM 0 HD13 LEU A 54 -2.625 9.343 3.176 1.00 0.00 H new ATOM 0 HD21 LEU A 54 -5.015 11.284 3.482 1.00 0.00 H new ATOM 0 HD22 LEU A 54 -4.258 10.884 1.922 1.00 0.00 H new ATOM 0 HD23 LEU A 54 -6.004 10.634 2.154 1.00 0.00 H new ATOM 875 N TYR A 55 -4.431 5.114 0.692 1.00 0.00 N ATOM 876 CA TYR A 55 -4.826 4.170 -0.345 1.00 0.00 C ATOM 877 C TYR A 55 -5.764 3.135 0.255 1.00 0.00 C ATOM 878 O TYR A 55 -6.703 2.685 -0.384 1.00 0.00 O ATOM 879 CB TYR A 55 -3.630 3.479 -0.991 1.00 0.00 C ATOM 880 CG TYR A 55 -2.895 4.322 -2.023 1.00 0.00 C ATOM 881 CD1 TYR A 55 -3.267 5.637 -2.275 1.00 0.00 C ATOM 882 CD2 TYR A 55 -1.825 3.799 -2.740 1.00 0.00 C ATOM 883 CE1 TYR A 55 -2.598 6.408 -3.210 1.00 0.00 C ATOM 884 CE2 TYR A 55 -1.149 4.563 -3.675 1.00 0.00 C ATOM 885 CZ TYR A 55 -1.541 5.867 -3.909 1.00 0.00 C ATOM 886 OH TYR A 55 -0.876 6.628 -4.849 1.00 0.00 O ATOM 0 H TYR A 55 -3.437 5.133 0.920 1.00 0.00 H new ATOM 0 HA TYR A 55 -5.331 4.730 -1.132 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -2.927 3.191 -0.209 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -3.971 2.560 -1.468 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -4.095 6.066 -1.730 1.00 0.00 H new ATOM 0 HD2 TYR A 55 -1.516 2.779 -2.564 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -2.903 7.428 -3.391 1.00 0.00 H new ATOM 0 HE2 TYR A 55 -0.318 4.141 -4.220 1.00 0.00 H new ATOM 0 HH TYR A 55 -0.156 6.097 -5.250 1.00 0.00 H new ATOM 896 N ARG A 56 -5.535 2.815 1.520 1.00 0.00 N ATOM 897 CA ARG A 56 -6.313 1.793 2.207 1.00 0.00 C ATOM 898 C ARG A 56 -7.683 2.312 2.677 1.00 0.00 C ATOM 899 O ARG A 56 -8.453 1.548 3.262 1.00 0.00 O ATOM 900 CB ARG A 56 -5.506 1.250 3.393 1.00 0.00 C ATOM 901 CG ARG A 56 -5.677 2.052 4.665 1.00 0.00 C ATOM 902 CD ARG A 56 -4.514 1.851 5.643 1.00 0.00 C ATOM 903 NE ARG A 56 -4.598 0.575 6.357 1.00 0.00 N ATOM 904 CZ ARG A 56 -3.645 0.106 7.165 1.00 0.00 C ATOM 905 NH1 ARG A 56 -2.527 0.801 7.353 1.00 0.00 N ATOM 906 NH2 ARG A 56 -3.815 -1.049 7.799 1.00 0.00 N ATOM 0 H ARG A 56 -4.813 3.250 2.094 1.00 0.00 H new ATOM 0 HA ARG A 56 -6.512 0.991 1.496 1.00 0.00 H new ATOM 0 HB2 ARG A 56 -5.804 0.219 3.582 1.00 0.00 H new ATOM 0 HB3 ARG A 56 -4.450 1.233 3.124 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -5.760 3.110 4.416 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -6.610 1.765 5.150 1.00 0.00 H new ATOM 0 HD2 ARG A 56 -3.572 1.897 5.097 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -4.505 2.668 6.365 1.00 0.00 H new ATOM 0 HE ARG A 56 -5.437 0.010 6.229 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -2.396 1.695 6.879 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -1.800 0.440 7.971 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -4.676 -1.580 7.669 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -3.085 -1.405 8.416 1.00 0.00 H new ATOM 920 N ARG A 57 -8.011 3.592 2.427 1.00 0.00 N ATOM 921 CA ARG A 57 -9.262 4.142 2.971 1.00 0.00 C ATOM 922 C ARG A 57 -9.837 5.316 2.166 1.00 0.00 C ATOM 923 O ARG A 57 -11.048 5.492 2.129 1.00 0.00 O ATOM 924 CB ARG A 57 -9.052 4.544 4.436 1.00 0.00 C ATOM 925 CG ARG A 57 -7.620 4.918 4.741 1.00 0.00 C ATOM 926 CD ARG A 57 -7.365 5.201 6.207 1.00 0.00 C ATOM 927 NE ARG A 57 -8.130 6.339 6.718 1.00 0.00 N ATOM 928 CZ ARG A 57 -8.557 6.440 7.975 1.00 0.00 C ATOM 929 NH1 ARG A 57 -8.327 5.459 8.841 1.00 0.00 N ATOM 930 NH2 ARG A 57 -9.217 7.524 8.374 1.00 0.00 N ATOM 0 H ARG A 57 -7.452 4.242 1.874 1.00 0.00 H new ATOM 0 HA ARG A 57 -10.006 3.349 2.897 1.00 0.00 H new ATOM 0 HB2 ARG A 57 -9.701 5.387 4.673 1.00 0.00 H new ATOM 0 HB3 ARG A 57 -9.352 3.718 5.081 1.00 0.00 H new ATOM 0 HG2 ARG A 57 -6.965 4.109 4.417 1.00 0.00 H new ATOM 0 HG3 ARG A 57 -7.351 5.799 4.158 1.00 0.00 H new ATOM 0 HD2 ARG A 57 -7.613 4.314 6.790 1.00 0.00 H new ATOM 0 HD3 ARG A 57 -6.302 5.391 6.354 1.00 0.00 H new ATOM 0 HE ARG A 57 -8.349 7.099 6.074 1.00 0.00 H new ATOM 0 HH11 ARG A 57 -7.822 4.624 8.544 1.00 0.00 H new ATOM 0 HH12 ARG A 57 -8.656 5.540 9.803 1.00 0.00 H new ATOM 0 HH21 ARG A 57 -9.398 8.282 7.716 1.00 0.00 H new ATOM 0 HH22 ARG A 57 -9.542 7.597 9.338 1.00 0.00 H new ATOM 944 N TYR A 58 -8.988 6.121 1.534 1.00 0.00 N ATOM 945 CA TYR A 58 -9.459 7.304 0.806 1.00 0.00 C ATOM 946 C TYR A 58 -9.290 7.172 -0.732 1.00 0.00 C ATOM 947 O TYR A 58 -10.272 6.935 -1.403 1.00 0.00 O ATOM 948 CB TYR A 58 -8.815 8.588 1.353 1.00 0.00 C ATOM 949 CG TYR A 58 -9.290 8.984 2.729 1.00 0.00 C ATOM 950 CD1 TYR A 58 -9.178 8.108 3.787 1.00 0.00 C ATOM 951 CD2 TYR A 58 -9.833 10.240 2.972 1.00 0.00 C ATOM 952 CE1 TYR A 58 -9.598 8.453 5.051 1.00 0.00 C ATOM 953 CE2 TYR A 58 -10.259 10.597 4.239 1.00 0.00 C ATOM 954 CZ TYR A 58 -10.134 9.697 5.275 1.00 0.00 C ATOM 955 OH TYR A 58 -10.548 10.037 6.543 1.00 0.00 O ATOM 0 H TYR A 58 -7.978 5.981 1.508 1.00 0.00 H new ATOM 0 HA TYR A 58 -10.533 7.375 0.981 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -7.733 8.455 1.379 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -9.019 9.406 0.662 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -8.751 7.130 3.620 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -9.924 10.947 2.161 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -9.506 7.748 5.864 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -10.686 11.573 4.415 1.00 0.00 H new ATOM 0 HH TYR A 58 -10.903 10.951 6.537 1.00 0.00 H new ATOM 965 N PRO A 59 -8.090 7.380 -1.340 1.00 0.00 N ATOM 966 CA PRO A 59 -7.861 7.114 -2.777 1.00 0.00 C ATOM 967 C PRO A 59 -8.479 5.823 -3.341 1.00 0.00 C ATOM 968 O PRO A 59 -8.925 5.812 -4.486 1.00 0.00 O ATOM 969 CB PRO A 59 -6.342 7.042 -2.847 1.00 0.00 C ATOM 970 CG PRO A 59 -5.895 8.056 -1.865 1.00 0.00 C ATOM 971 CD PRO A 59 -6.894 8.013 -0.748 1.00 0.00 C ATOM 0 HA PRO A 59 -8.340 7.882 -3.384 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -5.976 6.048 -2.590 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -5.977 7.267 -3.849 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -4.892 7.832 -1.501 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -5.856 9.047 -2.317 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -6.518 7.437 0.098 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -7.118 9.014 -0.378 1.00 0.00 H new