USER MOD reduce.3.24.130724 H: found=0, std=0, add=494, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 495 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot -54:sc= 1.16 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0 K(o=0,f=-0.74) USER MOD Single : A 22 THR OG1 : rot 30:sc= 0.63 USER MOD Single : A 27 GLN : amide:sc= 0.103 K(o=0.1,f=-2.7!) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 HIS : no HD1:sc= -0.146 X(o=-0.15,f=-0.0021) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 LYS NZ :NH3+ 162:sc= -0.0864 (180deg=-0.415) USER MOD Single : A 52 SER OG : rot 36:sc= 0.604 USER MOD Single : A 54 GLN : amide:sc= -0.379 X(o=-0.38,f=-0.47) USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 22 N PHE A 2 10.381 6.820 -4.908 1.00 0.00 N ATOM 23 CA PHE A 2 9.052 6.391 -4.473 1.00 0.00 C ATOM 24 C PHE A 2 8.855 6.652 -2.982 1.00 0.00 C ATOM 25 O PHE A 2 9.802 6.989 -2.269 1.00 0.00 O ATOM 26 CB PHE A 2 8.838 4.905 -4.774 1.00 0.00 C ATOM 27 CG PHE A 2 9.075 4.538 -6.212 1.00 0.00 C ATOM 28 CD1 PHE A 2 8.062 4.663 -7.148 1.00 0.00 C ATOM 29 CD2 PHE A 2 10.309 4.064 -6.625 1.00 0.00 C ATOM 30 CE1 PHE A 2 8.276 4.321 -8.471 1.00 0.00 C ATOM 31 CE2 PHE A 2 10.530 3.722 -7.945 1.00 0.00 C ATOM 32 CZ PHE A 2 9.512 3.850 -8.869 1.00 0.00 C ATOM 0 HA PHE A 2 8.316 6.973 -5.028 1.00 0.00 H new ATOM 0 HB2 PHE A 2 9.505 4.316 -4.144 1.00 0.00 H new ATOM 0 HB3 PHE A 2 7.818 4.632 -4.502 1.00 0.00 H new ATOM 0 HD1 PHE A 2 7.094 5.032 -6.842 1.00 0.00 H new ATOM 0 HD2 PHE A 2 11.108 3.960 -5.906 1.00 0.00 H new ATOM 0 HE1 PHE A 2 7.478 4.422 -9.192 1.00 0.00 H new ATOM 0 HE2 PHE A 2 11.498 3.355 -8.254 1.00 0.00 H new ATOM 0 HZ PHE A 2 9.682 3.582 -9.901 1.00 0.00 H new ATOM 42 N ASP A 3 7.619 6.499 -2.512 1.00 0.00 N ATOM 43 CA ASP A 3 7.309 6.722 -1.103 1.00 0.00 C ATOM 44 C ASP A 3 6.694 5.480 -0.467 1.00 0.00 C ATOM 45 O ASP A 3 5.503 5.215 -0.627 1.00 0.00 O ATOM 46 CB ASP A 3 6.360 7.911 -0.950 1.00 0.00 C ATOM 47 CG ASP A 3 6.953 9.197 -1.493 1.00 0.00 C ATOM 48 OD1 ASP A 3 7.630 9.910 -0.722 1.00 0.00 O ATOM 49 OD2 ASP A 3 6.740 9.492 -2.688 1.00 0.00 O ATOM 0 H ASP A 3 6.820 6.223 -3.083 1.00 0.00 H new ATOM 0 HA ASP A 3 8.244 6.940 -0.587 1.00 0.00 H new ATOM 0 HB2 ASP A 3 5.426 7.697 -1.470 1.00 0.00 H new ATOM 0 HB3 ASP A 3 6.115 8.044 0.104 1.00 0.00 H new ATOM 54 N ILE A 4 7.509 4.728 0.267 1.00 0.00 N ATOM 55 CA ILE A 4 7.045 3.518 0.933 1.00 0.00 C ATOM 56 C ILE A 4 6.410 3.845 2.280 1.00 0.00 C ATOM 57 O ILE A 4 7.092 4.265 3.215 1.00 0.00 O ATOM 58 CB ILE A 4 8.200 2.522 1.155 1.00 0.00 C ATOM 59 CG1 ILE A 4 8.899 2.208 -0.170 1.00 0.00 C ATOM 60 CG2 ILE A 4 7.681 1.246 1.799 1.00 0.00 C ATOM 61 CD1 ILE A 4 10.148 1.366 -0.013 1.00 0.00 C ATOM 0 H ILE A 4 8.496 4.937 0.415 1.00 0.00 H new ATOM 0 HA ILE A 4 6.300 3.062 0.281 1.00 0.00 H new ATOM 0 HB ILE A 4 8.927 2.978 1.827 1.00 0.00 H new ATOM 0 HG12 ILE A 4 8.200 1.688 -0.825 1.00 0.00 H new ATOM 0 HG13 ILE A 4 9.162 3.144 -0.663 1.00 0.00 H new ATOM 0 HG21 ILE A 4 8.508 0.552 1.950 1.00 0.00 H new ATOM 0 HG22 ILE A 4 7.226 1.483 2.761 1.00 0.00 H new ATOM 0 HG23 ILE A 4 6.936 0.787 1.149 1.00 0.00 H new ATOM 0 HD11 ILE A 4 10.589 1.184 -0.993 1.00 0.00 H new ATOM 0 HD12 ILE A 4 10.866 1.893 0.616 1.00 0.00 H new ATOM 0 HD13 ILE A 4 9.889 0.414 0.451 1.00 0.00 H new ATOM 73 N TYR A 5 5.099 3.649 2.367 1.00 0.00 N ATOM 74 CA TYR A 5 4.363 3.917 3.596 1.00 0.00 C ATOM 75 C TYR A 5 4.216 2.647 4.427 1.00 0.00 C ATOM 76 O TYR A 5 3.765 1.616 3.927 1.00 0.00 O ATOM 77 CB TYR A 5 2.984 4.492 3.273 1.00 0.00 C ATOM 78 CG TYR A 5 3.030 5.859 2.629 1.00 0.00 C ATOM 79 CD1 TYR A 5 3.176 5.996 1.254 1.00 0.00 C ATOM 80 CD2 TYR A 5 2.925 7.013 3.395 1.00 0.00 C ATOM 81 CE1 TYR A 5 3.218 7.245 0.662 1.00 0.00 C ATOM 82 CE2 TYR A 5 2.964 8.264 2.812 1.00 0.00 C ATOM 83 CZ TYR A 5 3.111 8.375 1.445 1.00 0.00 C ATOM 84 OH TYR A 5 3.151 9.619 0.859 1.00 0.00 O ATOM 0 H TYR A 5 4.523 3.305 1.599 1.00 0.00 H new ATOM 0 HA TYR A 5 4.926 4.648 4.177 1.00 0.00 H new ATOM 0 HB2 TYR A 5 2.460 3.805 2.608 1.00 0.00 H new ATOM 0 HB3 TYR A 5 2.401 4.553 4.192 1.00 0.00 H new ATOM 0 HD1 TYR A 5 3.258 5.113 0.638 1.00 0.00 H new ATOM 0 HD2 TYR A 5 2.811 6.930 4.466 1.00 0.00 H new ATOM 0 HE1 TYR A 5 3.334 7.335 -0.408 1.00 0.00 H new ATOM 0 HE2 TYR A 5 2.880 9.151 3.423 1.00 0.00 H new ATOM 0 HH TYR A 5 3.061 10.309 1.549 1.00 0.00 H new ATOM 94 N VAL A 6 4.598 2.728 5.696 1.00 0.00 N ATOM 95 CA VAL A 6 4.509 1.582 6.594 1.00 0.00 C ATOM 96 C VAL A 6 3.123 1.484 7.224 1.00 0.00 C ATOM 97 O VAL A 6 2.583 2.473 7.722 1.00 0.00 O ATOM 98 CB VAL A 6 5.572 1.654 7.710 1.00 0.00 C ATOM 99 CG1 VAL A 6 5.457 2.960 8.482 1.00 0.00 C ATOM 100 CG2 VAL A 6 5.448 0.460 8.647 1.00 0.00 C ATOM 0 H VAL A 6 4.972 3.574 6.126 1.00 0.00 H new ATOM 0 HA VAL A 6 4.693 0.693 5.991 1.00 0.00 H new ATOM 0 HB VAL A 6 6.557 1.622 7.245 1.00 0.00 H new ATOM 0 HG11 VAL A 6 6.216 2.989 9.264 1.00 0.00 H new ATOM 0 HG12 VAL A 6 5.605 3.799 7.802 1.00 0.00 H new ATOM 0 HG13 VAL A 6 4.468 3.029 8.934 1.00 0.00 H new ATOM 0 HG21 VAL A 6 6.206 0.529 9.427 1.00 0.00 H new ATOM 0 HG22 VAL A 6 4.458 0.456 9.103 1.00 0.00 H new ATOM 0 HG23 VAL A 6 5.591 -0.462 8.083 1.00 0.00 H new ATOM 110 N VAL A 7 2.551 0.286 7.195 1.00 0.00 N ATOM 111 CA VAL A 7 1.229 0.056 7.767 1.00 0.00 C ATOM 112 C VAL A 7 1.328 -0.193 9.268 1.00 0.00 C ATOM 113 O VAL A 7 1.977 -1.143 9.708 1.00 0.00 O ATOM 114 CB VAL A 7 0.528 -1.143 7.099 1.00 0.00 C ATOM 115 CG1 VAL A 7 -0.877 -1.321 7.653 1.00 0.00 C ATOM 116 CG2 VAL A 7 0.495 -0.966 5.588 1.00 0.00 C ATOM 0 H VAL A 7 2.981 -0.541 6.782 1.00 0.00 H new ATOM 0 HA VAL A 7 0.638 0.953 7.585 1.00 0.00 H new ATOM 0 HB VAL A 7 1.097 -2.045 7.325 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -1.354 -2.173 7.168 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -0.825 -1.498 8.727 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -1.461 -0.421 7.461 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -0.003 -1.822 5.132 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -0.049 -0.055 5.340 1.00 0.00 H new ATOM 0 HG23 VAL A 7 1.514 -0.895 5.208 1.00 0.00 H new ATOM 126 N THR A 8 0.681 0.665 10.051 1.00 0.00 N ATOM 127 CA THR A 8 0.704 0.539 11.503 1.00 0.00 C ATOM 128 C THR A 8 -0.690 0.724 12.100 1.00 0.00 C ATOM 129 O THR A 8 -0.834 1.068 13.274 1.00 0.00 O ATOM 130 CB THR A 8 1.669 1.563 12.134 1.00 0.00 C ATOM 131 OG1 THR A 8 1.709 1.395 13.556 1.00 0.00 O ATOM 132 CG2 THR A 8 1.247 2.986 11.799 1.00 0.00 C ATOM 0 H THR A 8 0.135 1.454 9.704 1.00 0.00 H new ATOM 0 HA THR A 8 1.054 -0.468 11.730 1.00 0.00 H new ATOM 0 HB THR A 8 2.663 1.388 11.721 1.00 0.00 H new ATOM 0 HG1 THR A 8 0.798 1.434 13.916 1.00 0.00 H new ATOM 0 HG21 THR A 8 1.944 3.689 12.256 1.00 0.00 H new ATOM 0 HG22 THR A 8 1.251 3.122 10.717 1.00 0.00 H new ATOM 0 HG23 THR A 8 0.243 3.168 12.184 1.00 0.00 H new ATOM 140 N ALA A 9 -1.714 0.484 11.288 1.00 0.00 N ATOM 141 CA ALA A 9 -3.095 0.621 11.737 1.00 0.00 C ATOM 142 C ALA A 9 -3.914 -0.614 11.376 1.00 0.00 C ATOM 143 O ALA A 9 -5.116 -0.669 11.638 1.00 0.00 O ATOM 144 CB ALA A 9 -3.726 1.868 11.134 1.00 0.00 C ATOM 0 H ALA A 9 -1.614 0.194 10.315 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.090 0.718 12.823 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.756 1.957 11.478 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.162 2.748 11.445 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.712 1.794 10.047 1.00 0.00 H new ATOM 150 N ASP A 10 -3.249 -1.601 10.777 1.00 0.00 N ATOM 151 CA ASP A 10 -3.902 -2.845 10.372 1.00 0.00 C ATOM 152 C ASP A 10 -4.995 -2.578 9.340 1.00 0.00 C ATOM 153 O ASP A 10 -6.042 -2.017 9.660 1.00 0.00 O ATOM 154 CB ASP A 10 -4.493 -3.561 11.589 1.00 0.00 C ATOM 155 CG ASP A 10 -5.226 -4.834 11.211 1.00 0.00 C ATOM 156 OD1 ASP A 10 -4.575 -5.898 11.152 1.00 0.00 O ATOM 157 OD2 ASP A 10 -6.450 -4.767 10.974 1.00 0.00 O ATOM 0 H ASP A 10 -2.253 -1.562 10.561 1.00 0.00 H new ATOM 0 HA ASP A 10 -3.148 -3.487 9.916 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -3.694 -3.800 12.290 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -5.179 -2.889 12.105 1.00 0.00 H new ATOM 162 N TYR A 11 -4.745 -2.986 8.099 1.00 0.00 N ATOM 163 CA TYR A 11 -5.709 -2.787 7.021 1.00 0.00 C ATOM 164 C TYR A 11 -6.162 -4.125 6.440 1.00 0.00 C ATOM 165 O TYR A 11 -5.539 -4.656 5.519 1.00 0.00 O ATOM 166 CB TYR A 11 -5.099 -1.917 5.919 1.00 0.00 C ATOM 167 CG TYR A 11 -6.108 -1.415 4.911 1.00 0.00 C ATOM 168 CD1 TYR A 11 -6.858 -0.274 5.161 1.00 0.00 C ATOM 169 CD2 TYR A 11 -6.307 -2.082 3.709 1.00 0.00 C ATOM 170 CE1 TYR A 11 -7.781 0.189 4.243 1.00 0.00 C ATOM 171 CE2 TYR A 11 -7.228 -1.625 2.785 1.00 0.00 C ATOM 172 CZ TYR A 11 -7.961 -0.489 3.057 1.00 0.00 C ATOM 173 OH TYR A 11 -8.879 -0.032 2.139 1.00 0.00 O ATOM 0 H TYR A 11 -3.885 -3.455 7.815 1.00 0.00 H new ATOM 0 HA TYR A 11 -6.580 -2.279 7.435 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -4.601 -1.063 6.377 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.333 -2.491 5.398 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -6.718 0.261 6.089 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -5.733 -2.971 3.493 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -8.358 1.077 4.454 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -7.373 -2.155 1.855 1.00 0.00 H new ATOM 0 HH TYR A 11 -8.882 -0.623 1.357 1.00 0.00 H new ATOM 183 N LEU A 12 -7.246 -4.667 6.988 1.00 0.00 N ATOM 184 CA LEU A 12 -7.779 -5.945 6.528 1.00 0.00 C ATOM 185 C LEU A 12 -9.190 -5.782 5.956 1.00 0.00 C ATOM 186 O LEU A 12 -10.107 -5.377 6.672 1.00 0.00 O ATOM 187 CB LEU A 12 -7.803 -6.950 7.682 1.00 0.00 C ATOM 188 CG LEU A 12 -8.322 -8.346 7.324 1.00 0.00 C ATOM 189 CD1 LEU A 12 -7.397 -9.023 6.323 1.00 0.00 C ATOM 190 CD2 LEU A 12 -8.466 -9.196 8.577 1.00 0.00 C ATOM 0 H LEU A 12 -7.772 -4.241 7.751 1.00 0.00 H new ATOM 0 HA LEU A 12 -7.128 -6.316 5.736 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -6.792 -7.047 8.079 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -8.422 -6.544 8.482 1.00 0.00 H new ATOM 0 HG LEU A 12 -9.304 -8.240 6.863 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -7.784 -10.013 6.082 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -7.343 -8.424 5.414 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -6.401 -9.118 6.755 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -8.836 -10.185 8.305 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -7.496 -9.293 9.065 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -9.170 -8.721 9.260 1.00 0.00 H new ATOM 202 N PRO A 13 -9.388 -6.092 4.657 1.00 0.00 N ATOM 203 CA PRO A 13 -10.703 -5.976 4.012 1.00 0.00 C ATOM 204 C PRO A 13 -11.762 -6.836 4.691 1.00 0.00 C ATOM 205 O PRO A 13 -11.454 -7.885 5.257 1.00 0.00 O ATOM 206 CB PRO A 13 -10.456 -6.480 2.585 1.00 0.00 C ATOM 207 CG PRO A 13 -8.990 -6.328 2.373 1.00 0.00 C ATOM 208 CD PRO A 13 -8.358 -6.568 3.714 1.00 0.00 C ATOM 0 HA PRO A 13 -11.082 -4.955 4.060 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.766 -7.519 2.474 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -11.023 -5.899 1.857 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -8.625 -7.042 1.635 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -8.750 -5.333 1.999 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -8.126 -7.622 3.868 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -7.424 -6.017 3.824 1.00 0.00 H new ATOM 216 N LEU A 14 -13.012 -6.386 4.629 1.00 0.00 N ATOM 217 CA LEU A 14 -14.116 -7.119 5.233 1.00 0.00 C ATOM 218 C LEU A 14 -14.947 -7.822 4.165 1.00 0.00 C ATOM 219 O LEU A 14 -15.825 -7.216 3.549 1.00 0.00 O ATOM 220 CB LEU A 14 -15.009 -6.178 6.048 1.00 0.00 C ATOM 221 CG LEU A 14 -14.312 -5.445 7.196 1.00 0.00 C ATOM 222 CD1 LEU A 14 -13.531 -4.247 6.675 1.00 0.00 C ATOM 223 CD2 LEU A 14 -15.328 -5.007 8.241 1.00 0.00 C ATOM 0 H LEU A 14 -13.284 -5.518 4.167 1.00 0.00 H new ATOM 0 HA LEU A 14 -13.693 -7.870 5.900 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -15.439 -5.437 5.374 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -15.838 -6.755 6.458 1.00 0.00 H new ATOM 0 HG LEU A 14 -13.608 -6.133 7.665 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -13.043 -3.740 7.508 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -12.777 -4.585 5.964 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -14.213 -3.556 6.179 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -14.816 -4.487 9.051 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -16.056 -4.337 7.783 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -15.841 -5.882 8.639 1.00 0.00 H new ATOM 235 N GLY A 15 -14.657 -9.100 3.945 1.00 0.00 N ATOM 236 CA GLY A 15 -15.390 -9.867 2.954 1.00 0.00 C ATOM 237 C GLY A 15 -14.672 -9.930 1.620 1.00 0.00 C ATOM 238 O GLY A 15 -13.456 -10.109 1.570 1.00 0.00 O ATOM 0 H GLY A 15 -13.928 -9.618 4.435 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -15.547 -10.879 3.326 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -16.375 -9.423 2.812 1.00 0.00 H new ATOM 242 N ALA A 16 -15.430 -9.782 0.538 1.00 0.00 N ATOM 243 CA ALA A 16 -14.862 -9.820 -0.804 1.00 0.00 C ATOM 244 C ALA A 16 -15.093 -8.502 -1.533 1.00 0.00 C ATOM 245 O ALA A 16 -16.210 -8.199 -1.951 1.00 0.00 O ATOM 246 CB ALA A 16 -15.456 -10.974 -1.598 1.00 0.00 C ATOM 0 H ALA A 16 -16.439 -9.635 0.565 1.00 0.00 H new ATOM 0 HA ALA A 16 -13.787 -9.973 -0.712 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -15.022 -10.989 -2.598 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -15.236 -11.914 -1.093 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -16.536 -10.846 -1.673 1.00 0.00 H new ATOM 252 N GLU A 17 -14.028 -7.719 -1.678 1.00 0.00 N ATOM 253 CA GLU A 17 -14.112 -6.430 -2.355 1.00 0.00 C ATOM 254 C GLU A 17 -13.255 -6.420 -3.618 1.00 0.00 C ATOM 255 O GLU A 17 -12.213 -7.073 -3.678 1.00 0.00 O ATOM 256 CB GLU A 17 -13.665 -5.310 -1.412 1.00 0.00 C ATOM 257 CG GLU A 17 -14.504 -5.208 -0.147 1.00 0.00 C ATOM 258 CD GLU A 17 -13.992 -4.145 0.805 1.00 0.00 C ATOM 259 OE1 GLU A 17 -13.142 -4.473 1.660 1.00 0.00 O ATOM 260 OE2 GLU A 17 -14.441 -2.985 0.696 1.00 0.00 O ATOM 0 H GLU A 17 -13.097 -7.955 -1.335 1.00 0.00 H new ATOM 0 HA GLU A 17 -15.150 -6.264 -2.643 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -12.624 -5.474 -1.135 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -13.708 -4.360 -1.944 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -15.536 -4.983 -0.416 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -14.510 -6.173 0.360 1.00 0.00 H new ATOM 267 N GLN A 18 -13.701 -5.674 -4.624 1.00 0.00 N ATOM 268 CA GLN A 18 -12.977 -5.577 -5.887 1.00 0.00 C ATOM 269 C GLN A 18 -11.939 -4.459 -5.836 1.00 0.00 C ATOM 270 O GLN A 18 -12.133 -3.451 -5.154 1.00 0.00 O ATOM 271 CB GLN A 18 -13.950 -5.332 -7.042 1.00 0.00 C ATOM 272 CG GLN A 18 -15.008 -6.414 -7.188 1.00 0.00 C ATOM 273 CD GLN A 18 -15.926 -6.177 -8.372 1.00 0.00 C ATOM 274 OE1 GLN A 18 -15.524 -5.590 -9.376 1.00 0.00 O ATOM 275 NE2 GLN A 18 -17.166 -6.635 -8.259 1.00 0.00 N ATOM 0 H GLN A 18 -14.561 -5.127 -4.589 1.00 0.00 H new ATOM 0 HA GLN A 18 -12.460 -6.522 -6.052 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -14.443 -4.371 -6.893 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -13.386 -5.260 -7.972 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -14.519 -7.382 -7.300 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -15.603 -6.461 -6.276 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -17.456 -7.116 -7.408 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -17.829 -6.506 -9.023 1.00 0.00 H new ATOM 284 N ASP A 19 -10.839 -4.646 -6.563 1.00 0.00 N ATOM 285 CA ASP A 19 -9.764 -3.658 -6.608 1.00 0.00 C ATOM 286 C ASP A 19 -9.202 -3.395 -5.214 1.00 0.00 C ATOM 287 O ASP A 19 -8.617 -2.342 -4.958 1.00 0.00 O ATOM 288 CB ASP A 19 -10.266 -2.350 -7.224 1.00 0.00 C ATOM 289 CG ASP A 19 -10.887 -2.557 -8.591 1.00 0.00 C ATOM 290 OD1 ASP A 19 -12.108 -2.806 -8.657 1.00 0.00 O ATOM 291 OD2 ASP A 19 -10.150 -2.471 -9.596 1.00 0.00 O ATOM 0 H ASP A 19 -10.669 -5.476 -7.131 1.00 0.00 H new ATOM 0 HA ASP A 19 -8.965 -4.061 -7.230 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -11.001 -1.897 -6.559 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -9.436 -1.649 -7.307 1.00 0.00 H new ATOM 296 N ALA A 20 -9.377 -4.361 -4.317 1.00 0.00 N ATOM 297 CA ALA A 20 -8.887 -4.233 -2.950 1.00 0.00 C ATOM 298 C ALA A 20 -7.757 -5.219 -2.674 1.00 0.00 C ATOM 299 O ALA A 20 -7.880 -6.412 -2.953 1.00 0.00 O ATOM 300 CB ALA A 20 -10.023 -4.443 -1.961 1.00 0.00 C ATOM 0 H ALA A 20 -9.855 -5.241 -4.513 1.00 0.00 H new ATOM 0 HA ALA A 20 -8.492 -3.225 -2.827 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -9.643 -4.345 -0.944 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -10.798 -3.696 -2.133 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -10.444 -5.439 -2.096 1.00 0.00 H new ATOM 306 N ILE A 21 -6.657 -4.712 -2.125 1.00 0.00 N ATOM 307 CA ILE A 21 -5.504 -5.548 -1.807 1.00 0.00 C ATOM 308 C ILE A 21 -5.432 -5.829 -0.309 1.00 0.00 C ATOM 309 O ILE A 21 -5.759 -4.970 0.510 1.00 0.00 O ATOM 310 CB ILE A 21 -4.186 -4.890 -2.266 1.00 0.00 C ATOM 311 CG1 ILE A 21 -2.999 -5.817 -1.982 1.00 0.00 C ATOM 312 CG2 ILE A 21 -3.997 -3.546 -1.576 1.00 0.00 C ATOM 313 CD1 ILE A 21 -1.683 -5.309 -2.532 1.00 0.00 C ATOM 0 H ILE A 21 -6.540 -3.726 -1.891 1.00 0.00 H new ATOM 0 HA ILE A 21 -5.632 -6.488 -2.345 1.00 0.00 H new ATOM 0 HB ILE A 21 -4.237 -4.719 -3.341 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -2.904 -5.951 -0.904 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -3.206 -6.798 -2.409 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -3.063 -3.094 -1.910 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.829 -2.888 -1.827 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -3.964 -3.693 -0.496 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -0.890 -6.018 -2.292 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.758 -5.202 -3.614 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -1.452 -4.341 -2.087 1.00 0.00 H new ATOM 325 N THR A 22 -5.001 -7.037 0.041 1.00 0.00 N ATOM 326 CA THR A 22 -4.888 -7.431 1.441 1.00 0.00 C ATOM 327 C THR A 22 -3.537 -7.023 2.019 1.00 0.00 C ATOM 328 O THR A 22 -2.490 -7.468 1.549 1.00 0.00 O ATOM 329 CB THR A 22 -5.070 -8.951 1.611 1.00 0.00 C ATOM 330 OG1 THR A 22 -4.066 -9.652 0.869 1.00 0.00 O ATOM 331 CG2 THR A 22 -6.450 -9.387 1.141 1.00 0.00 C ATOM 0 H THR A 22 -4.725 -7.759 -0.624 1.00 0.00 H new ATOM 0 HA THR A 22 -5.681 -6.915 1.982 1.00 0.00 H new ATOM 0 HB THR A 22 -4.971 -9.189 2.670 1.00 0.00 H new ATOM 0 HG1 THR A 22 -3.255 -9.104 0.817 1.00 0.00 H new ATOM 0 HG21 THR A 22 -6.555 -10.464 1.271 1.00 0.00 H new ATOM 0 HG22 THR A 22 -7.213 -8.875 1.727 1.00 0.00 H new ATOM 0 HG23 THR A 22 -6.572 -9.135 0.088 1.00 0.00 H new ATOM 339 N LEU A 23 -3.570 -6.171 3.039 1.00 0.00 N ATOM 340 CA LEU A 23 -2.350 -5.700 3.687 1.00 0.00 C ATOM 341 C LEU A 23 -2.319 -6.109 5.155 1.00 0.00 C ATOM 342 O LEU A 23 -3.356 -6.408 5.748 1.00 0.00 O ATOM 343 CB LEU A 23 -2.238 -4.178 3.568 1.00 0.00 C ATOM 344 CG LEU A 23 -1.893 -3.655 2.171 1.00 0.00 C ATOM 345 CD1 LEU A 23 -1.943 -2.136 2.144 1.00 0.00 C ATOM 346 CD2 LEU A 23 -0.520 -4.149 1.740 1.00 0.00 C ATOM 0 H LEU A 23 -4.430 -5.792 3.435 1.00 0.00 H new ATOM 0 HA LEU A 23 -1.501 -6.161 3.182 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -3.184 -3.735 3.881 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.477 -3.830 4.266 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.633 -4.038 1.468 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -1.695 -1.782 1.143 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -2.945 -1.800 2.410 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -1.224 -1.736 2.859 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.292 -3.767 0.745 1.00 0.00 H new ATOM 0 HD22 LEU A 23 0.232 -3.795 2.445 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -0.515 -5.239 1.721 1.00 0.00 H new ATOM 358 N ARG A 24 -1.124 -6.120 5.735 1.00 0.00 N ATOM 359 CA ARG A 24 -0.955 -6.494 7.135 1.00 0.00 C ATOM 360 C ARG A 24 -0.217 -5.402 7.900 1.00 0.00 C ATOM 361 O ARG A 24 0.665 -4.736 7.354 1.00 0.00 O ATOM 362 CB ARG A 24 -0.187 -7.814 7.243 1.00 0.00 C ATOM 363 CG ARG A 24 -0.726 -8.915 6.342 1.00 0.00 C ATOM 364 CD ARG A 24 -2.155 -9.290 6.701 1.00 0.00 C ATOM 365 NE ARG A 24 -2.264 -9.803 8.064 1.00 0.00 N ATOM 366 CZ ARG A 24 -3.403 -9.842 8.748 1.00 0.00 C ATOM 367 NH1 ARG A 24 -4.526 -9.396 8.198 1.00 0.00 N ATOM 368 NH2 ARG A 24 -3.422 -10.326 9.982 1.00 0.00 N ATOM 0 H ARG A 24 -0.257 -5.874 5.257 1.00 0.00 H new ATOM 0 HA ARG A 24 -1.944 -6.620 7.575 1.00 0.00 H new ATOM 0 HB2 ARG A 24 0.860 -7.636 6.996 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -0.217 -8.157 8.277 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -0.686 -8.587 5.303 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -0.088 -9.795 6.422 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -2.797 -8.416 6.591 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -2.518 -10.042 6.001 1.00 0.00 H new ATOM 0 HE ARG A 24 -1.419 -10.151 8.516 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -4.516 -9.023 7.249 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -5.399 -9.427 8.725 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -2.561 -10.669 10.408 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -4.297 -10.355 10.505 1.00 0.00 H new ATOM 382 N GLU A 25 -0.582 -5.221 9.165 1.00 0.00 N ATOM 383 CA GLU A 25 0.048 -4.210 10.006 1.00 0.00 C ATOM 384 C GLU A 25 1.534 -4.504 10.187 1.00 0.00 C ATOM 385 O GLU A 25 1.919 -5.334 11.012 1.00 0.00 O ATOM 386 CB GLU A 25 -0.648 -4.145 11.367 1.00 0.00 C ATOM 387 CG GLU A 25 0.030 -3.210 12.359 1.00 0.00 C ATOM 388 CD GLU A 25 -0.662 -3.190 13.707 1.00 0.00 C ATOM 389 OE1 GLU A 25 -0.332 -4.044 14.556 1.00 0.00 O ATOM 390 OE2 GLU A 25 -1.532 -2.318 13.915 1.00 0.00 O ATOM 0 H GLU A 25 -1.311 -5.762 9.630 1.00 0.00 H new ATOM 0 HA GLU A 25 -0.052 -3.244 9.512 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -1.679 -3.821 11.223 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -0.686 -5.147 11.794 1.00 0.00 H new ATOM 0 HG2 GLU A 25 1.067 -3.517 12.492 1.00 0.00 H new ATOM 0 HG3 GLU A 25 0.047 -2.201 11.948 1.00 0.00 H new ATOM 397 N GLY A 26 2.365 -3.822 9.405 1.00 0.00 N ATOM 398 CA GLY A 26 3.801 -4.021 9.490 1.00 0.00 C ATOM 399 C GLY A 26 4.428 -4.285 8.136 1.00 0.00 C ATOM 400 O GLY A 26 5.570 -4.738 8.051 1.00 0.00 O ATOM 0 H GLY A 26 2.069 -3.134 8.713 1.00 0.00 H new ATOM 0 HA2 GLY A 26 4.262 -3.139 9.935 1.00 0.00 H new ATOM 0 HA3 GLY A 26 4.010 -4.860 10.154 1.00 0.00 H new ATOM 404 N GLN A 27 3.680 -4.001 7.074 1.00 0.00 N ATOM 405 CA GLN A 27 4.158 -4.208 5.719 1.00 0.00 C ATOM 406 C GLN A 27 4.617 -2.896 5.089 1.00 0.00 C ATOM 407 O GLN A 27 4.137 -1.820 5.447 1.00 0.00 O ATOM 408 CB GLN A 27 3.043 -4.818 4.879 1.00 0.00 C ATOM 409 CG GLN A 27 3.338 -6.229 4.411 1.00 0.00 C ATOM 410 CD GLN A 27 2.275 -6.767 3.472 1.00 0.00 C ATOM 411 OE1 GLN A 27 1.101 -6.416 3.582 1.00 0.00 O ATOM 412 NE2 GLN A 27 2.685 -7.618 2.538 1.00 0.00 N ATOM 0 H GLN A 27 2.734 -3.624 7.131 1.00 0.00 H new ATOM 0 HA GLN A 27 5.012 -4.884 5.754 1.00 0.00 H new ATOM 0 HB2 GLN A 27 2.122 -4.823 5.462 1.00 0.00 H new ATOM 0 HB3 GLN A 27 2.867 -4.185 4.009 1.00 0.00 H new ATOM 0 HG2 GLN A 27 4.305 -6.246 3.907 1.00 0.00 H new ATOM 0 HG3 GLN A 27 3.418 -6.886 5.277 1.00 0.00 H new ATOM 0 HE21 GLN A 27 3.669 -7.881 2.484 1.00 0.00 H new ATOM 0 HE22 GLN A 27 2.016 -8.008 1.875 1.00 0.00 H new ATOM 421 N TYR A 28 5.549 -2.998 4.146 1.00 0.00 N ATOM 422 CA TYR A 28 6.076 -1.827 3.455 1.00 0.00 C ATOM 423 C TYR A 28 5.645 -1.838 1.991 1.00 0.00 C ATOM 424 O TYR A 28 5.699 -2.876 1.329 1.00 0.00 O ATOM 425 CB TYR A 28 7.602 -1.798 3.552 1.00 0.00 C ATOM 426 CG TYR A 28 8.126 -2.087 4.941 1.00 0.00 C ATOM 427 CD1 TYR A 28 8.393 -3.389 5.344 1.00 0.00 C ATOM 428 CD2 TYR A 28 8.353 -1.059 5.849 1.00 0.00 C ATOM 429 CE1 TYR A 28 8.870 -3.660 6.612 1.00 0.00 C ATOM 430 CE2 TYR A 28 8.831 -1.323 7.118 1.00 0.00 C ATOM 431 CZ TYR A 28 9.088 -2.624 7.495 1.00 0.00 C ATOM 432 OH TYR A 28 9.561 -2.891 8.759 1.00 0.00 O ATOM 0 H TYR A 28 5.956 -3.883 3.843 1.00 0.00 H new ATOM 0 HA TYR A 28 5.676 -0.932 3.932 1.00 0.00 H new ATOM 0 HB2 TYR A 28 8.016 -2.529 2.857 1.00 0.00 H new ATOM 0 HB3 TYR A 28 7.959 -0.818 3.234 1.00 0.00 H new ATOM 0 HD1 TYR A 28 8.225 -4.203 4.655 1.00 0.00 H new ATOM 0 HD2 TYR A 28 8.153 -0.038 5.558 1.00 0.00 H new ATOM 0 HE1 TYR A 28 9.071 -4.678 6.910 1.00 0.00 H new ATOM 0 HE2 TYR A 28 9.003 -0.513 7.812 1.00 0.00 H new ATOM 0 HH TYR A 28 9.661 -2.052 9.255 1.00 0.00 H new ATOM 442 N VAL A 29 5.220 -0.683 1.488 1.00 0.00 N ATOM 443 CA VAL A 29 4.776 -0.577 0.102 1.00 0.00 C ATOM 444 C VAL A 29 4.827 0.867 -0.405 1.00 0.00 C ATOM 445 O VAL A 29 4.238 1.767 0.193 1.00 0.00 O ATOM 446 CB VAL A 29 3.341 -1.121 -0.063 1.00 0.00 C ATOM 447 CG1 VAL A 29 2.401 -0.471 0.941 1.00 0.00 C ATOM 448 CG2 VAL A 29 2.844 -0.907 -1.484 1.00 0.00 C ATOM 0 H VAL A 29 5.174 0.188 2.016 1.00 0.00 H new ATOM 0 HA VAL A 29 5.464 -1.179 -0.492 1.00 0.00 H new ATOM 0 HB VAL A 29 3.359 -2.193 0.132 1.00 0.00 H new ATOM 0 HG11 VAL A 29 1.395 -0.868 0.808 1.00 0.00 H new ATOM 0 HG12 VAL A 29 2.745 -0.686 1.953 1.00 0.00 H new ATOM 0 HG13 VAL A 29 2.389 0.607 0.783 1.00 0.00 H new ATOM 0 HG21 VAL A 29 1.831 -1.298 -1.578 1.00 0.00 H new ATOM 0 HG22 VAL A 29 2.845 0.159 -1.713 1.00 0.00 H new ATOM 0 HG23 VAL A 29 3.500 -1.428 -2.181 1.00 0.00 H new ATOM 458 N GLU A 30 5.541 1.074 -1.510 1.00 0.00 N ATOM 459 CA GLU A 30 5.660 2.395 -2.118 1.00 0.00 C ATOM 460 C GLU A 30 4.391 2.764 -2.880 1.00 0.00 C ATOM 461 O GLU A 30 3.653 1.891 -3.338 1.00 0.00 O ATOM 462 CB GLU A 30 6.870 2.440 -3.057 1.00 0.00 C ATOM 463 CG GLU A 30 6.908 1.308 -4.073 1.00 0.00 C ATOM 464 CD GLU A 30 5.924 1.503 -5.210 1.00 0.00 C ATOM 465 OE1 GLU A 30 6.107 2.457 -5.996 1.00 0.00 O ATOM 466 OE2 GLU A 30 4.971 0.704 -5.315 1.00 0.00 O ATOM 0 H GLU A 30 6.048 0.339 -2.003 1.00 0.00 H new ATOM 0 HA GLU A 30 5.802 3.123 -1.319 1.00 0.00 H new ATOM 0 HB2 GLU A 30 6.869 3.392 -3.589 1.00 0.00 H new ATOM 0 HB3 GLU A 30 7.781 2.409 -2.460 1.00 0.00 H new ATOM 0 HG2 GLU A 30 7.915 1.226 -4.481 1.00 0.00 H new ATOM 0 HG3 GLU A 30 6.691 0.366 -3.569 1.00 0.00 H new ATOM 473 N VAL A 31 4.142 4.064 -3.007 1.00 0.00 N ATOM 474 CA VAL A 31 2.964 4.552 -3.712 1.00 0.00 C ATOM 475 C VAL A 31 3.291 4.885 -5.166 1.00 0.00 C ATOM 476 O VAL A 31 4.369 5.400 -5.469 1.00 0.00 O ATOM 477 CB VAL A 31 2.380 5.804 -3.025 1.00 0.00 C ATOM 478 CG1 VAL A 31 3.381 6.949 -3.051 1.00 0.00 C ATOM 479 CG2 VAL A 31 1.071 6.216 -3.682 1.00 0.00 C ATOM 0 H VAL A 31 4.742 4.798 -2.630 1.00 0.00 H new ATOM 0 HA VAL A 31 2.223 3.753 -3.686 1.00 0.00 H new ATOM 0 HB VAL A 31 2.175 5.557 -1.983 1.00 0.00 H new ATOM 0 HG11 VAL A 31 2.949 7.822 -2.561 1.00 0.00 H new ATOM 0 HG12 VAL A 31 4.289 6.651 -2.526 1.00 0.00 H new ATOM 0 HG13 VAL A 31 3.624 7.196 -4.084 1.00 0.00 H new ATOM 0 HG21 VAL A 31 0.676 7.101 -3.183 1.00 0.00 H new ATOM 0 HG22 VAL A 31 1.247 6.441 -4.734 1.00 0.00 H new ATOM 0 HG23 VAL A 31 0.351 5.402 -3.601 1.00 0.00 H new ATOM 489 N LEU A 32 2.351 4.582 -6.057 1.00 0.00 N ATOM 490 CA LEU A 32 2.521 4.847 -7.483 1.00 0.00 C ATOM 491 C LEU A 32 1.730 6.083 -7.902 1.00 0.00 C ATOM 492 O LEU A 32 2.308 7.115 -8.240 1.00 0.00 O ATOM 493 CB LEU A 32 2.069 3.637 -8.305 1.00 0.00 C ATOM 494 CG LEU A 32 2.957 2.398 -8.183 1.00 0.00 C ATOM 495 CD1 LEU A 32 2.300 1.206 -8.862 1.00 0.00 C ATOM 496 CD2 LEU A 32 4.330 2.664 -8.784 1.00 0.00 C ATOM 0 H LEU A 32 1.459 4.150 -5.815 1.00 0.00 H new ATOM 0 HA LEU A 32 3.579 5.031 -7.671 1.00 0.00 H new ATOM 0 HB2 LEU A 32 1.057 3.370 -8.002 1.00 0.00 H new ATOM 0 HB3 LEU A 32 2.021 3.928 -9.354 1.00 0.00 H new ATOM 0 HG LEU A 32 3.084 2.167 -7.125 1.00 0.00 H new ATOM 0 HD11 LEU A 32 2.944 0.332 -8.766 1.00 0.00 H new ATOM 0 HD12 LEU A 32 1.339 1.002 -8.389 1.00 0.00 H new ATOM 0 HD13 LEU A 32 2.145 1.429 -9.918 1.00 0.00 H new ATOM 0 HD21 LEU A 32 4.948 1.771 -8.688 1.00 0.00 H new ATOM 0 HD22 LEU A 32 4.222 2.919 -9.838 1.00 0.00 H new ATOM 0 HD23 LEU A 32 4.804 3.492 -8.257 1.00 0.00 H new ATOM 508 N ASP A 33 0.405 5.966 -7.877 1.00 0.00 N ATOM 509 CA ASP A 33 -0.467 7.073 -8.251 1.00 0.00 C ATOM 510 C ASP A 33 -0.948 7.824 -7.015 1.00 0.00 C ATOM 511 O ASP A 33 -1.157 7.229 -5.958 1.00 0.00 O ATOM 512 CB ASP A 33 -1.667 6.555 -9.049 1.00 0.00 C ATOM 513 CG ASP A 33 -2.599 7.670 -9.483 1.00 0.00 C ATOM 514 OD1 ASP A 33 -2.270 8.372 -10.462 1.00 0.00 O ATOM 515 OD2 ASP A 33 -3.658 7.839 -8.843 1.00 0.00 O ATOM 0 H ASP A 33 -0.087 5.116 -7.602 1.00 0.00 H new ATOM 0 HA ASP A 33 0.104 7.762 -8.873 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -1.311 6.020 -9.929 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -2.221 5.838 -8.443 1.00 0.00 H new ATOM 520 N ALA A 34 -1.120 9.136 -7.152 1.00 0.00 N ATOM 521 CA ALA A 34 -1.571 9.966 -6.041 1.00 0.00 C ATOM 522 C ALA A 34 -2.838 10.734 -6.400 1.00 0.00 C ATOM 523 O ALA A 34 -3.287 11.596 -5.643 1.00 0.00 O ATOM 524 CB ALA A 34 -0.471 10.928 -5.622 1.00 0.00 C ATOM 0 H ALA A 34 -0.954 9.646 -8.020 1.00 0.00 H new ATOM 0 HA ALA A 34 -1.805 9.308 -5.204 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -0.821 11.542 -4.792 1.00 0.00 H new ATOM 0 HB2 ALA A 34 0.407 10.363 -5.310 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -0.210 11.570 -6.463 1.00 0.00 H new ATOM 530 N ALA A 35 -3.414 10.420 -7.556 1.00 0.00 N ATOM 531 CA ALA A 35 -4.631 11.083 -8.007 1.00 0.00 C ATOM 532 C ALA A 35 -5.785 10.821 -7.046 1.00 0.00 C ATOM 533 O ALA A 35 -5.958 9.700 -6.564 1.00 0.00 O ATOM 534 CB ALA A 35 -4.994 10.626 -9.411 1.00 0.00 C ATOM 0 H ALA A 35 -3.057 9.711 -8.197 1.00 0.00 H new ATOM 0 HA ALA A 35 -4.445 12.157 -8.026 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -5.905 11.130 -9.734 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -4.182 10.872 -10.095 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -5.156 9.548 -9.412 1.00 0.00 H new ATOM 540 N HIS A 36 -6.568 11.862 -6.771 1.00 0.00 N ATOM 541 CA HIS A 36 -7.710 11.754 -5.865 1.00 0.00 C ATOM 542 C HIS A 36 -7.260 11.340 -4.461 1.00 0.00 C ATOM 543 O HIS A 36 -6.994 10.163 -4.214 1.00 0.00 O ATOM 544 CB HIS A 36 -8.731 10.753 -6.409 1.00 0.00 C ATOM 545 CG HIS A 36 -9.360 11.184 -7.698 1.00 0.00 C ATOM 546 ND1 HIS A 36 -10.654 11.656 -7.785 1.00 0.00 N ATOM 547 CD2 HIS A 36 -8.865 11.217 -8.959 1.00 0.00 C ATOM 548 CE1 HIS A 36 -10.927 11.960 -9.041 1.00 0.00 C ATOM 549 NE2 HIS A 36 -9.858 11.703 -9.772 1.00 0.00 N ATOM 0 H HIS A 36 -6.432 12.793 -7.164 1.00 0.00 H new ATOM 0 HA HIS A 36 -8.180 12.735 -5.797 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -8.242 9.790 -6.557 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -9.513 10.602 -5.665 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -7.874 10.917 -9.267 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -11.864 12.352 -9.407 1.00 0.00 H new ATOM 0 HE2 HIS A 36 -9.782 11.843 -10.779 1.00 0.00 H new ATOM 558 N PRO A 37 -7.173 12.304 -3.521 1.00 0.00 N ATOM 559 CA PRO A 37 -6.749 12.033 -2.138 1.00 0.00 C ATOM 560 C PRO A 37 -7.544 10.907 -1.487 1.00 0.00 C ATOM 561 O PRO A 37 -7.087 10.287 -0.526 1.00 0.00 O ATOM 562 CB PRO A 37 -7.027 13.357 -1.428 1.00 0.00 C ATOM 563 CG PRO A 37 -6.908 14.373 -2.487 1.00 0.00 C ATOM 564 CD PRO A 37 -7.476 13.736 -3.723 1.00 0.00 C ATOM 0 HA PRO A 37 -5.710 11.706 -2.088 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -8.020 13.366 -0.979 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -6.312 13.535 -0.625 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -7.456 15.278 -2.225 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -5.868 14.662 -2.638 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -8.548 13.914 -3.814 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -7.010 14.124 -4.629 1.00 0.00 H new ATOM 572 N LEU A 38 -8.741 10.653 -2.012 1.00 0.00 N ATOM 573 CA LEU A 38 -9.603 9.599 -1.483 1.00 0.00 C ATOM 574 C LEU A 38 -8.837 8.286 -1.335 1.00 0.00 C ATOM 575 O LEU A 38 -8.767 7.718 -0.246 1.00 0.00 O ATOM 576 CB LEU A 38 -10.821 9.393 -2.392 1.00 0.00 C ATOM 577 CG LEU A 38 -11.915 10.465 -2.294 1.00 0.00 C ATOM 578 CD1 LEU A 38 -12.426 10.588 -0.865 1.00 0.00 C ATOM 579 CD2 LEU A 38 -11.403 11.808 -2.795 1.00 0.00 C ATOM 0 H LEU A 38 -9.136 11.162 -2.803 1.00 0.00 H new ATOM 0 HA LEU A 38 -9.945 9.912 -0.497 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -10.476 9.346 -3.425 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -11.265 8.425 -2.159 1.00 0.00 H new ATOM 0 HG LEU A 38 -12.746 10.157 -2.929 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -13.200 11.354 -0.820 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -12.841 9.633 -0.544 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -11.603 10.866 -0.207 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -12.196 12.552 -2.716 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -10.551 12.120 -2.192 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -11.096 11.715 -3.837 1.00 0.00 H new ATOM 591 N ARG A 39 -8.266 7.812 -2.438 1.00 0.00 N ATOM 592 CA ARG A 39 -7.501 6.570 -2.430 1.00 0.00 C ATOM 593 C ARG A 39 -6.363 6.630 -3.444 1.00 0.00 C ATOM 594 O ARG A 39 -6.529 7.152 -4.547 1.00 0.00 O ATOM 595 CB ARG A 39 -8.413 5.379 -2.735 1.00 0.00 C ATOM 596 CG ARG A 39 -9.058 5.437 -4.111 1.00 0.00 C ATOM 597 CD ARG A 39 -9.967 4.242 -4.352 1.00 0.00 C ATOM 598 NE ARG A 39 -11.090 4.213 -3.418 1.00 0.00 N ATOM 599 CZ ARG A 39 -11.799 3.120 -3.149 1.00 0.00 C ATOM 600 NH1 ARG A 39 -11.501 1.968 -3.735 1.00 0.00 N ATOM 601 NH2 ARG A 39 -12.808 3.180 -2.290 1.00 0.00 N ATOM 0 H ARG A 39 -8.319 8.269 -3.348 1.00 0.00 H new ATOM 0 HA ARG A 39 -7.073 6.441 -1.436 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -7.833 4.459 -2.654 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -9.196 5.330 -1.979 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -9.633 6.358 -4.206 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -8.283 5.466 -4.876 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -10.346 4.274 -5.374 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -9.390 3.322 -4.255 1.00 0.00 H new ATOM 0 HE ARG A 39 -11.345 5.080 -2.945 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -10.725 1.917 -4.395 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -12.048 1.133 -3.525 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -13.040 4.064 -1.836 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -13.352 2.342 -2.083 1.00 0.00 H new ATOM 615 N TRP A 40 -5.207 6.093 -3.066 1.00 0.00 N ATOM 616 CA TRP A 40 -4.042 6.090 -3.942 1.00 0.00 C ATOM 617 C TRP A 40 -3.648 4.669 -4.328 1.00 0.00 C ATOM 618 O TRP A 40 -3.879 3.723 -3.575 1.00 0.00 O ATOM 619 CB TRP A 40 -2.861 6.787 -3.260 1.00 0.00 C ATOM 620 CG TRP A 40 -3.106 8.232 -2.942 1.00 0.00 C ATOM 621 CD1 TRP A 40 -4.067 9.045 -3.476 1.00 0.00 C ATOM 622 CD2 TRP A 40 -2.368 9.041 -2.018 1.00 0.00 C ATOM 623 NE1 TRP A 40 -3.973 10.305 -2.937 1.00 0.00 N ATOM 624 CE2 TRP A 40 -2.937 10.328 -2.041 1.00 0.00 C ATOM 625 CE3 TRP A 40 -1.281 8.800 -1.173 1.00 0.00 C ATOM 626 CZ2 TRP A 40 -2.456 11.368 -1.251 1.00 0.00 C ATOM 627 CZ3 TRP A 40 -0.804 9.834 -0.390 1.00 0.00 C ATOM 628 CH2 TRP A 40 -1.392 11.104 -0.433 1.00 0.00 C ATOM 0 H TRP A 40 -5.053 5.654 -2.158 1.00 0.00 H new ATOM 0 HA TRP A 40 -4.306 6.634 -4.849 1.00 0.00 H new ATOM 0 HB2 TRP A 40 -2.624 6.258 -2.337 1.00 0.00 H new ATOM 0 HB3 TRP A 40 -1.986 6.711 -3.905 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -4.794 8.741 -4.214 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -4.576 11.095 -3.167 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -0.822 7.823 -1.133 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -2.907 12.349 -1.283 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 0.036 9.660 0.266 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -0.997 11.891 0.192 1.00 0.00 H new ATOM 639 N LEU A 41 -3.053 4.530 -5.509 1.00 0.00 N ATOM 640 CA LEU A 41 -2.612 3.228 -5.997 1.00 0.00 C ATOM 641 C LEU A 41 -1.229 2.894 -5.449 1.00 0.00 C ATOM 642 O LEU A 41 -0.356 3.758 -5.382 1.00 0.00 O ATOM 643 CB LEU A 41 -2.585 3.221 -7.529 1.00 0.00 C ATOM 644 CG LEU A 41 -1.958 1.978 -8.167 1.00 0.00 C ATOM 645 CD1 LEU A 41 -2.757 0.733 -7.814 1.00 0.00 C ATOM 646 CD2 LEU A 41 -1.868 2.143 -9.677 1.00 0.00 C ATOM 0 H LEU A 41 -2.865 5.304 -6.146 1.00 0.00 H new ATOM 0 HA LEU A 41 -3.316 2.471 -5.651 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -3.607 3.320 -7.894 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -2.038 4.100 -7.870 1.00 0.00 H new ATOM 0 HG LEU A 41 -0.949 1.861 -7.771 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -2.295 -0.139 -8.277 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -2.771 0.605 -6.732 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -3.778 0.840 -8.180 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -1.420 1.251 -10.114 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -2.868 2.286 -10.088 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -1.252 3.011 -9.912 1.00 0.00 H new ATOM 658 N VAL A 42 -1.035 1.640 -5.052 1.00 0.00 N ATOM 659 CA VAL A 42 0.248 1.205 -4.509 1.00 0.00 C ATOM 660 C VAL A 42 0.624 -0.185 -5.012 1.00 0.00 C ATOM 661 O VAL A 42 -0.239 -0.976 -5.391 1.00 0.00 O ATOM 662 CB VAL A 42 0.234 1.189 -2.966 1.00 0.00 C ATOM 663 CG1 VAL A 42 -0.069 2.574 -2.415 1.00 0.00 C ATOM 664 CG2 VAL A 42 -0.772 0.171 -2.450 1.00 0.00 C ATOM 0 H VAL A 42 -1.746 0.910 -5.096 1.00 0.00 H new ATOM 0 HA VAL A 42 0.990 1.926 -4.854 1.00 0.00 H new ATOM 0 HB VAL A 42 1.225 0.896 -2.619 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -0.074 2.539 -1.326 1.00 0.00 H new ATOM 0 HG12 VAL A 42 0.695 3.275 -2.752 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -1.045 2.902 -2.772 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -0.767 0.175 -1.360 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -1.768 0.430 -2.809 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -0.503 -0.822 -2.811 1.00 0.00 H new ATOM 674 N ARG A 43 1.922 -0.473 -5.010 1.00 0.00 N ATOM 675 CA ARG A 43 2.425 -1.768 -5.454 1.00 0.00 C ATOM 676 C ARG A 43 3.432 -2.316 -4.448 1.00 0.00 C ATOM 677 O ARG A 43 4.526 -1.772 -4.294 1.00 0.00 O ATOM 678 CB ARG A 43 3.081 -1.650 -6.832 1.00 0.00 C ATOM 679 CG ARG A 43 3.653 -2.962 -7.346 1.00 0.00 C ATOM 680 CD ARG A 43 4.530 -2.751 -8.571 1.00 0.00 C ATOM 681 NE ARG A 43 3.778 -2.207 -9.698 1.00 0.00 N ATOM 682 CZ ARG A 43 4.276 -2.081 -10.925 1.00 0.00 C ATOM 683 NH1 ARG A 43 5.519 -2.462 -11.182 1.00 0.00 N ATOM 684 NH2 ARG A 43 3.529 -1.573 -11.896 1.00 0.00 N ATOM 0 H ARG A 43 2.647 0.176 -4.704 1.00 0.00 H new ATOM 0 HA ARG A 43 1.582 -2.455 -5.526 1.00 0.00 H new ATOM 0 HB2 ARG A 43 2.345 -1.279 -7.545 1.00 0.00 H new ATOM 0 HB3 ARG A 43 3.879 -0.909 -6.783 1.00 0.00 H new ATOM 0 HG2 ARG A 43 4.237 -3.438 -6.558 1.00 0.00 H new ATOM 0 HG3 ARG A 43 2.838 -3.642 -7.594 1.00 0.00 H new ATOM 0 HD2 ARG A 43 5.346 -2.074 -8.320 1.00 0.00 H new ATOM 0 HD3 ARG A 43 4.981 -3.700 -8.861 1.00 0.00 H new ATOM 0 HE ARG A 43 2.817 -1.907 -9.535 1.00 0.00 H new ATOM 0 HH11 ARG A 43 6.097 -2.853 -10.438 1.00 0.00 H new ATOM 0 HH12 ARG A 43 5.898 -2.364 -12.124 1.00 0.00 H new ATOM 0 HH21 ARG A 43 2.572 -1.279 -11.702 1.00 0.00 H new ATOM 0 HH22 ARG A 43 3.912 -1.477 -12.837 1.00 0.00 H new ATOM 698 N THR A 44 3.059 -3.393 -3.767 1.00 0.00 N ATOM 699 CA THR A 44 3.933 -4.004 -2.773 1.00 0.00 C ATOM 700 C THR A 44 5.158 -4.628 -3.428 1.00 0.00 C ATOM 701 O THR A 44 5.077 -5.176 -4.528 1.00 0.00 O ATOM 702 CB THR A 44 3.198 -5.082 -1.959 1.00 0.00 C ATOM 703 OG1 THR A 44 2.995 -6.251 -2.761 1.00 0.00 O ATOM 704 CG2 THR A 44 1.856 -4.568 -1.462 1.00 0.00 C ATOM 0 H THR A 44 2.160 -3.860 -3.884 1.00 0.00 H new ATOM 0 HA THR A 44 4.248 -3.206 -2.101 1.00 0.00 H new ATOM 0 HB THR A 44 3.816 -5.334 -1.097 1.00 0.00 H new ATOM 0 HG1 THR A 44 2.528 -6.932 -2.234 1.00 0.00 H new ATOM 0 HG21 THR A 44 1.356 -5.349 -0.889 1.00 0.00 H new ATOM 0 HG22 THR A 44 2.013 -3.696 -0.826 1.00 0.00 H new ATOM 0 HG23 THR A 44 1.235 -4.289 -2.313 1.00 0.00 H new ATOM 712 N LYS A 45 6.294 -4.540 -2.741 1.00 0.00 N ATOM 713 CA LYS A 45 7.543 -5.094 -3.250 1.00 0.00 C ATOM 714 C LYS A 45 7.446 -6.614 -3.383 1.00 0.00 C ATOM 715 O LYS A 45 7.221 -7.313 -2.395 1.00 0.00 O ATOM 716 CB LYS A 45 8.699 -4.722 -2.319 1.00 0.00 C ATOM 717 CG LYS A 45 8.849 -3.224 -2.108 1.00 0.00 C ATOM 718 CD LYS A 45 9.996 -2.899 -1.164 1.00 0.00 C ATOM 719 CE LYS A 45 11.344 -3.229 -1.785 1.00 0.00 C ATOM 720 NZ LYS A 45 11.573 -2.473 -3.047 1.00 0.00 N ATOM 0 H LYS A 45 6.374 -4.090 -1.829 1.00 0.00 H new ATOM 0 HA LYS A 45 7.730 -4.673 -4.238 1.00 0.00 H new ATOM 0 HB2 LYS A 45 8.547 -5.204 -1.353 1.00 0.00 H new ATOM 0 HB3 LYS A 45 9.628 -5.118 -2.730 1.00 0.00 H new ATOM 0 HG2 LYS A 45 9.019 -2.737 -3.068 1.00 0.00 H new ATOM 0 HG3 LYS A 45 7.921 -2.819 -1.705 1.00 0.00 H new ATOM 0 HD2 LYS A 45 9.964 -1.841 -0.903 1.00 0.00 H new ATOM 0 HD3 LYS A 45 9.875 -3.460 -0.237 1.00 0.00 H new ATOM 0 HE2 LYS A 45 12.138 -2.998 -1.074 1.00 0.00 H new ATOM 0 HE3 LYS A 45 11.399 -4.299 -1.987 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 12.587 -2.480 -3.277 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 11.040 -2.919 -3.821 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 11.252 -1.491 -2.927 1.00 0.00 H new ATOM 734 N PRO A 46 7.612 -7.153 -4.609 1.00 0.00 N ATOM 735 CA PRO A 46 7.537 -8.597 -4.846 1.00 0.00 C ATOM 736 C PRO A 46 8.727 -9.345 -4.258 1.00 0.00 C ATOM 737 O PRO A 46 9.835 -8.813 -4.188 1.00 0.00 O ATOM 738 CB PRO A 46 7.533 -8.712 -6.372 1.00 0.00 C ATOM 739 CG PRO A 46 8.214 -7.478 -6.851 1.00 0.00 C ATOM 740 CD PRO A 46 7.886 -6.402 -5.851 1.00 0.00 C ATOM 0 HA PRO A 46 6.661 -9.040 -4.372 1.00 0.00 H new ATOM 0 HB2 PRO A 46 8.060 -9.607 -6.702 1.00 0.00 H new ATOM 0 HB3 PRO A 46 6.517 -8.779 -6.761 1.00 0.00 H new ATOM 0 HG2 PRO A 46 9.291 -7.630 -6.920 1.00 0.00 H new ATOM 0 HG3 PRO A 46 7.866 -7.203 -7.847 1.00 0.00 H new ATOM 0 HD2 PRO A 46 8.716 -5.706 -5.724 1.00 0.00 H new ATOM 0 HD3 PRO A 46 7.022 -5.815 -6.163 1.00 0.00 H new ATOM 806 N PRO A 51 4.316 -12.380 -6.352 1.00 0.00 N ATOM 807 CA PRO A 51 4.258 -11.580 -7.582 1.00 0.00 C ATOM 808 C PRO A 51 3.896 -10.125 -7.307 1.00 0.00 C ATOM 809 O PRO A 51 3.323 -9.804 -6.266 1.00 0.00 O ATOM 810 CB PRO A 51 3.154 -12.263 -8.391 1.00 0.00 C ATOM 811 CG PRO A 51 2.290 -12.909 -7.368 1.00 0.00 C ATOM 812 CD PRO A 51 3.226 -13.375 -6.295 1.00 0.00 C ATOM 0 HA PRO A 51 5.220 -11.541 -8.094 1.00 0.00 H new ATOM 0 HB2 PRO A 51 2.594 -11.542 -8.986 1.00 0.00 H new ATOM 0 HB3 PRO A 51 3.566 -12.997 -9.084 1.00 0.00 H new ATOM 0 HG2 PRO A 51 1.557 -12.206 -6.972 1.00 0.00 H new ATOM 0 HG3 PRO A 51 1.733 -13.744 -7.794 1.00 0.00 H new ATOM 0 HD2 PRO A 51 2.744 -13.391 -5.317 1.00 0.00 H new ATOM 0 HD3 PRO A 51 3.590 -14.384 -6.487 1.00 0.00 H new ATOM 820 N SER A 52 4.232 -9.248 -8.248 1.00 0.00 N ATOM 821 CA SER A 52 3.942 -7.825 -8.106 1.00 0.00 C ATOM 822 C SER A 52 2.439 -7.568 -8.156 1.00 0.00 C ATOM 823 O SER A 52 1.801 -7.753 -9.192 1.00 0.00 O ATOM 824 CB SER A 52 4.643 -7.028 -9.207 1.00 0.00 C ATOM 825 OG SER A 52 4.237 -7.465 -10.492 1.00 0.00 O ATOM 0 H SER A 52 4.705 -9.497 -9.117 1.00 0.00 H new ATOM 0 HA SER A 52 4.316 -7.499 -7.136 1.00 0.00 H new ATOM 0 HB2 SER A 52 4.417 -5.968 -9.092 1.00 0.00 H new ATOM 0 HB3 SER A 52 5.723 -7.137 -9.107 1.00 0.00 H new ATOM 0 HG SER A 52 3.287 -7.705 -10.471 1.00 0.00 H new ATOM 831 N ARG A 53 1.878 -7.140 -7.028 1.00 0.00 N ATOM 832 CA ARG A 53 0.449 -6.858 -6.946 1.00 0.00 C ATOM 833 C ARG A 53 0.201 -5.362 -6.787 1.00 0.00 C ATOM 834 O ARG A 53 1.064 -4.628 -6.305 1.00 0.00 O ATOM 835 CB ARG A 53 -0.178 -7.620 -5.776 1.00 0.00 C ATOM 836 CG ARG A 53 -1.697 -7.675 -5.826 1.00 0.00 C ATOM 837 CD ARG A 53 -2.186 -8.494 -7.010 1.00 0.00 C ATOM 838 NE ARG A 53 -3.644 -8.540 -7.081 1.00 0.00 N ATOM 839 CZ ARG A 53 -4.318 -9.246 -7.983 1.00 0.00 C ATOM 840 NH1 ARG A 53 -3.668 -9.966 -8.889 1.00 0.00 N ATOM 841 NH2 ARG A 53 -5.644 -9.234 -7.981 1.00 0.00 N ATOM 0 H ARG A 53 2.390 -6.981 -6.160 1.00 0.00 H new ATOM 0 HA ARG A 53 -0.016 -7.189 -7.874 1.00 0.00 H new ATOM 0 HB2 ARG A 53 0.213 -8.637 -5.765 1.00 0.00 H new ATOM 0 HB3 ARG A 53 0.129 -7.150 -4.842 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -2.077 -8.108 -4.901 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -2.097 -6.663 -5.892 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -1.792 -8.068 -7.933 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -1.795 -9.509 -6.935 1.00 0.00 H new ATOM 0 HE ARG A 53 -4.176 -7.999 -6.399 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -2.648 -9.979 -8.894 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -4.188 -10.507 -9.580 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -6.148 -8.682 -7.287 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -6.160 -9.776 -8.674 1.00 0.00 H new ATOM 855 N GLN A 54 -0.984 -4.915 -7.194 1.00 0.00 N ATOM 856 CA GLN A 54 -1.347 -3.505 -7.096 1.00 0.00 C ATOM 857 C GLN A 54 -2.771 -3.348 -6.572 1.00 0.00 C ATOM 858 O GLN A 54 -3.698 -3.991 -7.064 1.00 0.00 O ATOM 859 CB GLN A 54 -1.213 -2.825 -8.460 1.00 0.00 C ATOM 860 CG GLN A 54 0.189 -2.908 -9.045 1.00 0.00 C ATOM 861 CD GLN A 54 0.251 -2.511 -10.512 1.00 0.00 C ATOM 862 OE1 GLN A 54 1.056 -3.048 -11.272 1.00 0.00 O ATOM 863 NE2 GLN A 54 -0.585 -1.561 -10.918 1.00 0.00 N ATOM 0 H GLN A 54 -1.709 -5.510 -7.595 1.00 0.00 H new ATOM 0 HA GLN A 54 -0.665 -3.027 -6.393 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -1.916 -3.283 -9.156 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -1.496 -1.777 -8.364 1.00 0.00 H new ATOM 0 HG2 GLN A 54 0.854 -2.261 -8.472 1.00 0.00 H new ATOM 0 HG3 GLN A 54 0.562 -3.926 -8.935 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -1.238 -1.140 -10.257 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -0.574 -1.253 -11.890 1.00 0.00 H new ATOM 872 N GLY A 55 -2.935 -2.489 -5.571 1.00 0.00 N ATOM 873 CA GLY A 55 -4.248 -2.265 -4.993 1.00 0.00 C ATOM 874 C GLY A 55 -4.406 -0.871 -4.420 1.00 0.00 C ATOM 875 O GLY A 55 -3.419 -0.174 -4.185 1.00 0.00 O ATOM 0 H GLY A 55 -2.183 -1.944 -5.150 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -5.009 -2.428 -5.756 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -4.424 -2.999 -4.206 1.00 0.00 H new ATOM 879 N TRP A 56 -5.652 -0.464 -4.193 1.00 0.00 N ATOM 880 CA TRP A 56 -5.940 0.855 -3.641 1.00 0.00 C ATOM 881 C TRP A 56 -5.999 0.802 -2.119 1.00 0.00 C ATOM 882 O TRP A 56 -6.518 -0.154 -1.542 1.00 0.00 O ATOM 883 CB TRP A 56 -7.263 1.386 -4.195 1.00 0.00 C ATOM 884 CG TRP A 56 -7.301 1.448 -5.691 1.00 0.00 C ATOM 885 CD1 TRP A 56 -7.729 0.470 -6.541 1.00 0.00 C ATOM 886 CD2 TRP A 56 -6.895 2.548 -6.513 1.00 0.00 C ATOM 887 NE1 TRP A 56 -7.613 0.894 -7.843 1.00 0.00 N ATOM 888 CE2 TRP A 56 -7.103 2.166 -7.852 1.00 0.00 C ATOM 889 CE3 TRP A 56 -6.377 3.818 -6.248 1.00 0.00 C ATOM 890 CZ2 TRP A 56 -6.811 3.009 -8.921 1.00 0.00 C ATOM 891 CZ3 TRP A 56 -6.087 4.654 -7.310 1.00 0.00 C ATOM 892 CH2 TRP A 56 -6.305 4.246 -8.632 1.00 0.00 C ATOM 0 H TRP A 56 -6.479 -1.030 -4.383 1.00 0.00 H new ATOM 0 HA TRP A 56 -5.136 1.529 -3.935 1.00 0.00 H new ATOM 0 HB2 TRP A 56 -8.076 0.750 -3.845 1.00 0.00 H new ATOM 0 HB3 TRP A 56 -7.442 2.383 -3.793 1.00 0.00 H new ATOM 0 HD1 TRP A 56 -8.104 -0.496 -6.235 1.00 0.00 H new ATOM 0 HE1 TRP A 56 -7.865 0.350 -8.668 1.00 0.00 H new ATOM 0 HE3 TRP A 56 -6.206 4.141 -5.232 1.00 0.00 H new ATOM 0 HZ2 TRP A 56 -6.978 2.697 -9.941 1.00 0.00 H new ATOM 0 HZ3 TRP A 56 -5.686 5.638 -7.117 1.00 0.00 H new ATOM 0 HH2 TRP A 56 -6.069 4.923 -9.440 1.00 0.00 H new ATOM 903 N VAL A 57 -5.463 1.834 -1.472 1.00 0.00 N ATOM 904 CA VAL A 57 -5.454 1.901 -0.016 1.00 0.00 C ATOM 905 C VAL A 57 -5.775 3.308 0.478 1.00 0.00 C ATOM 906 O VAL A 57 -5.839 4.254 -0.307 1.00 0.00 O ATOM 907 CB VAL A 57 -4.089 1.471 0.559 1.00 0.00 C ATOM 908 CG1 VAL A 57 -3.772 0.035 0.172 1.00 0.00 C ATOM 909 CG2 VAL A 57 -2.988 2.410 0.088 1.00 0.00 C ATOM 0 H VAL A 57 -5.030 2.634 -1.934 1.00 0.00 H new ATOM 0 HA VAL A 57 -6.224 1.213 0.332 1.00 0.00 H new ATOM 0 HB VAL A 57 -4.143 1.527 1.646 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -2.805 -0.249 0.587 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -4.544 -0.627 0.565 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -3.739 -0.050 -0.914 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -2.033 2.089 0.505 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -2.934 2.390 -1.000 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -3.207 3.424 0.422 1.00 0.00 H new ATOM 919 N SER A 58 -5.977 3.436 1.786 1.00 0.00 N ATOM 920 CA SER A 58 -6.284 4.727 2.393 1.00 0.00 C ATOM 921 C SER A 58 -5.031 5.337 3.020 1.00 0.00 C ATOM 922 O SER A 58 -4.499 4.801 3.992 1.00 0.00 O ATOM 923 CB SER A 58 -7.374 4.566 3.455 1.00 0.00 C ATOM 924 OG SER A 58 -8.564 4.041 2.891 1.00 0.00 O ATOM 0 H SER A 58 -5.934 2.660 2.447 1.00 0.00 H new ATOM 0 HA SER A 58 -6.645 5.397 1.612 1.00 0.00 H new ATOM 0 HB2 SER A 58 -7.020 3.904 4.246 1.00 0.00 H new ATOM 0 HB3 SER A 58 -7.582 5.531 3.916 1.00 0.00 H new ATOM 0 HG SER A 58 -9.244 3.946 3.591 1.00 0.00 H new ATOM 930 N PRO A 59 -4.540 6.471 2.479 1.00 0.00 N ATOM 931 CA PRO A 59 -3.338 7.134 3.001 1.00 0.00 C ATOM 932 C PRO A 59 -3.554 7.722 4.392 1.00 0.00 C ATOM 933 O PRO A 59 -2.618 8.222 5.017 1.00 0.00 O ATOM 934 CB PRO A 59 -3.074 8.249 1.986 1.00 0.00 C ATOM 935 CG PRO A 59 -4.399 8.520 1.368 1.00 0.00 C ATOM 936 CD PRO A 59 -5.111 7.197 1.328 1.00 0.00 C ATOM 0 HA PRO A 59 -2.508 6.436 3.113 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -2.674 9.139 2.471 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -2.344 7.939 1.238 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -4.961 9.249 1.952 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -4.286 8.933 0.366 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -6.190 7.318 1.423 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -4.931 6.671 0.391 1.00 0.00 H new ATOM 944 N ALA A 60 -4.793 7.660 4.871 1.00 0.00 N ATOM 945 CA ALA A 60 -5.129 8.188 6.187 1.00 0.00 C ATOM 946 C ALA A 60 -4.525 7.330 7.294 1.00 0.00 C ATOM 947 O ALA A 60 -4.416 7.766 8.440 1.00 0.00 O ATOM 948 CB ALA A 60 -6.640 8.274 6.348 1.00 0.00 C ATOM 0 H ALA A 60 -5.579 7.250 4.367 1.00 0.00 H new ATOM 0 HA ALA A 60 -4.707 9.189 6.269 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -6.879 8.670 7.335 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -7.050 8.934 5.583 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -7.074 7.280 6.241 1.00 0.00 H new ATOM 954 N TYR A 61 -4.132 6.108 6.943 1.00 0.00 N ATOM 955 CA TYR A 61 -3.539 5.187 7.906 1.00 0.00 C ATOM 956 C TYR A 61 -2.115 4.817 7.504 1.00 0.00 C ATOM 957 O TYR A 61 -1.528 3.883 8.048 1.00 0.00 O ATOM 958 CB TYR A 61 -4.392 3.922 8.020 1.00 0.00 C ATOM 959 CG TYR A 61 -5.845 4.199 8.333 1.00 0.00 C ATOM 960 CD1 TYR A 61 -6.245 4.560 9.613 1.00 0.00 C ATOM 961 CD2 TYR A 61 -6.818 4.099 7.346 1.00 0.00 C ATOM 962 CE1 TYR A 61 -7.572 4.812 9.902 1.00 0.00 C ATOM 963 CE2 TYR A 61 -8.147 4.352 7.626 1.00 0.00 C ATOM 964 CZ TYR A 61 -8.519 4.708 8.905 1.00 0.00 C ATOM 965 OH TYR A 61 -9.842 4.958 9.189 1.00 0.00 O ATOM 0 H TYR A 61 -4.214 5.733 5.998 1.00 0.00 H new ATOM 0 HA TYR A 61 -3.504 5.686 8.874 1.00 0.00 H new ATOM 0 HB2 TYR A 61 -4.330 3.366 7.084 1.00 0.00 H new ATOM 0 HB3 TYR A 61 -3.977 3.282 8.799 1.00 0.00 H new ATOM 0 HD1 TYR A 61 -5.506 4.645 10.396 1.00 0.00 H new ATOM 0 HD2 TYR A 61 -6.531 3.819 6.343 1.00 0.00 H new ATOM 0 HE1 TYR A 61 -7.866 5.089 10.904 1.00 0.00 H new ATOM 0 HE2 TYR A 61 -8.891 4.271 6.847 1.00 0.00 H new ATOM 0 HH TYR A 61 -10.378 4.842 8.377 1.00 0.00 H new ATOM 975 N LEU A 62 -1.565 5.559 6.548 1.00 0.00 N ATOM 976 CA LEU A 62 -0.209 5.309 6.067 1.00 0.00 C ATOM 977 C LEU A 62 0.775 6.326 6.638 1.00 0.00 C ATOM 978 O LEU A 62 0.494 7.524 6.678 1.00 0.00 O ATOM 979 CB LEU A 62 -0.175 5.351 4.538 1.00 0.00 C ATOM 980 CG LEU A 62 -0.345 3.998 3.842 1.00 0.00 C ATOM 981 CD1 LEU A 62 -1.619 3.306 4.305 1.00 0.00 C ATOM 982 CD2 LEU A 62 -0.357 4.177 2.331 1.00 0.00 C ATOM 0 H LEU A 62 -2.037 6.339 6.090 1.00 0.00 H new ATOM 0 HA LEU A 62 0.091 4.317 6.406 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -0.962 6.020 4.192 1.00 0.00 H new ATOM 0 HB3 LEU A 62 0.774 5.786 4.224 1.00 0.00 H new ATOM 0 HG LEU A 62 0.502 3.367 4.112 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -1.718 2.347 3.796 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -1.574 3.143 5.382 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -2.480 3.932 4.069 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -0.479 3.206 1.851 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -1.184 4.828 2.048 1.00 0.00 H new ATOM 0 HD23 LEU A 62 0.583 4.625 2.010 1.00 0.00 H new ATOM 994 N ASP A 63 1.930 5.835 7.078 1.00 0.00 N ATOM 995 CA ASP A 63 2.962 6.694 7.646 1.00 0.00 C ATOM 996 C ASP A 63 4.149 6.814 6.694 1.00 0.00 C ATOM 997 O ASP A 63 4.797 5.820 6.367 1.00 0.00 O ATOM 998 CB ASP A 63 3.429 6.143 8.995 1.00 0.00 C ATOM 999 CG ASP A 63 4.473 7.026 9.651 1.00 0.00 C ATOM 1000 OD1 ASP A 63 5.672 6.853 9.350 1.00 0.00 O ATOM 1001 OD2 ASP A 63 4.089 7.892 10.467 1.00 0.00 O ATOM 0 H ASP A 63 2.174 4.845 7.052 1.00 0.00 H new ATOM 0 HA ASP A 63 2.535 7.686 7.796 1.00 0.00 H new ATOM 0 HB2 ASP A 63 2.571 6.044 9.660 1.00 0.00 H new ATOM 0 HB3 ASP A 63 3.840 5.143 8.853 1.00 0.00 H new ATOM 1006 N ARG A 64 4.426 8.036 6.253 1.00 0.00 N ATOM 1007 CA ARG A 64 5.531 8.286 5.333 1.00 0.00 C ATOM 1008 C ARG A 64 6.873 7.923 5.964 1.00 0.00 C ATOM 1009 O ARG A 64 7.253 8.465 7.002 1.00 0.00 O ATOM 1010 CB ARG A 64 5.541 9.752 4.886 1.00 0.00 C ATOM 1011 CG ARG A 64 5.542 10.753 6.033 1.00 0.00 C ATOM 1012 CD ARG A 64 4.129 11.145 6.438 1.00 0.00 C ATOM 1013 NE ARG A 64 4.122 12.140 7.507 1.00 0.00 N ATOM 1014 CZ ARG A 64 3.015 12.582 8.097 1.00 0.00 C ATOM 1015 NH1 ARG A 64 1.829 12.124 7.721 1.00 0.00 N ATOM 1016 NH2 ARG A 64 3.094 13.485 9.065 1.00 0.00 N ATOM 0 H ARG A 64 3.901 8.870 6.517 1.00 0.00 H new ATOM 0 HA ARG A 64 5.382 7.651 4.460 1.00 0.00 H new ATOM 0 HB2 ARG A 64 6.421 9.925 4.266 1.00 0.00 H new ATOM 0 HB3 ARG A 64 4.668 9.935 4.259 1.00 0.00 H new ATOM 0 HG2 ARG A 64 6.061 10.324 6.890 1.00 0.00 H new ATOM 0 HG3 ARG A 64 6.097 11.644 5.738 1.00 0.00 H new ATOM 0 HD2 ARG A 64 3.600 11.541 5.571 1.00 0.00 H new ATOM 0 HD3 ARG A 64 3.586 10.258 6.765 1.00 0.00 H new ATOM 0 HE ARG A 64 5.017 12.517 7.819 1.00 0.00 H new ATOM 0 HH11 ARG A 64 1.763 11.430 6.977 1.00 0.00 H new ATOM 0 HH12 ARG A 64 0.983 12.466 8.176 1.00 0.00 H new ATOM 0 HH21 ARG A 64 4.004 13.841 9.357 1.00 0.00 H new ATOM 0 HH22 ARG A 64 2.245 13.824 9.517 1.00 0.00 H new ATOM 1030 N ARG A 65 7.585 6.995 5.331 1.00 0.00 N ATOM 1031 CA ARG A 65 8.889 6.559 5.818 1.00 0.00 C ATOM 1032 C ARG A 65 9.833 6.274 4.653 1.00 0.00 C ATOM 1033 O ARG A 65 9.423 5.727 3.630 1.00 0.00 O ATOM 1034 CB ARG A 65 8.744 5.314 6.697 1.00 0.00 C ATOM 1035 CG ARG A 65 10.067 4.784 7.224 1.00 0.00 C ATOM 1036 CD ARG A 65 9.863 3.587 8.136 1.00 0.00 C ATOM 1037 NE ARG A 65 11.131 3.041 8.615 1.00 0.00 N ATOM 1038 CZ ARG A 65 11.370 2.739 9.888 1.00 0.00 C ATOM 1039 NH1 ARG A 65 10.437 2.943 10.808 1.00 0.00 N ATOM 1040 NH2 ARG A 65 12.545 2.238 10.242 1.00 0.00 N ATOM 0 H ARG A 65 7.279 6.529 4.477 1.00 0.00 H new ATOM 0 HA ARG A 65 9.314 7.364 6.418 1.00 0.00 H new ATOM 0 HB2 ARG A 65 8.094 5.548 7.540 1.00 0.00 H new ATOM 0 HB3 ARG A 65 8.251 4.530 6.123 1.00 0.00 H new ATOM 0 HG2 ARG A 65 10.706 4.501 6.388 1.00 0.00 H new ATOM 0 HG3 ARG A 65 10.586 5.573 7.768 1.00 0.00 H new ATOM 0 HD2 ARG A 65 9.250 3.881 8.988 1.00 0.00 H new ATOM 0 HD3 ARG A 65 9.314 2.813 7.600 1.00 0.00 H new ATOM 0 HE ARG A 65 11.874 2.883 7.935 1.00 0.00 H new ATOM 0 HH11 ARG A 65 9.533 3.332 10.540 1.00 0.00 H new ATOM 0 HH12 ARG A 65 10.623 2.710 11.784 1.00 0.00 H new ATOM 0 HH21 ARG A 65 13.267 2.084 9.538 1.00 0.00 H new ATOM 0 HH22 ARG A 65 12.727 2.007 11.219 1.00 0.00 H new ATOM 1054 N LEU A 66 11.098 6.649 4.817 1.00 0.00 N ATOM 1055 CA LEU A 66 12.101 6.434 3.779 1.00 0.00 C ATOM 1056 C LEU A 66 13.211 5.513 4.273 1.00 0.00 C ATOM 1057 O LEU A 66 13.964 5.864 5.182 1.00 0.00 O ATOM 1058 CB LEU A 66 12.697 7.771 3.332 1.00 0.00 C ATOM 1059 CG LEU A 66 13.644 7.693 2.132 1.00 0.00 C ATOM 1060 CD1 LEU A 66 12.880 7.320 0.871 1.00 0.00 C ATOM 1061 CD2 LEU A 66 14.374 9.014 1.944 1.00 0.00 C ATOM 0 H LEU A 66 11.453 7.103 5.659 1.00 0.00 H new ATOM 0 HA LEU A 66 11.610 5.958 2.930 1.00 0.00 H new ATOM 0 HB2 LEU A 66 11.881 8.451 3.087 1.00 0.00 H new ATOM 0 HB3 LEU A 66 13.236 8.209 4.172 1.00 0.00 H new ATOM 0 HG LEU A 66 14.383 6.916 2.327 1.00 0.00 H new ATOM 0 HD11 LEU A 66 13.570 7.270 0.029 1.00 0.00 H new ATOM 0 HD12 LEU A 66 12.403 6.349 1.008 1.00 0.00 H new ATOM 0 HD13 LEU A 66 12.118 8.073 0.671 1.00 0.00 H new ATOM 0 HD21 LEU A 66 15.043 8.941 1.087 1.00 0.00 H new ATOM 0 HD22 LEU A 66 13.649 9.809 1.772 1.00 0.00 H new ATOM 0 HD23 LEU A 66 14.954 9.240 2.839 1.00 0.00 H new