USER MOD reduce.3.24.130724 H: found=0, std=0, add=613, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 613 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 3 THR OG1 : rot 36:sc= 0.256 USER MOD Single : A 6 THR OG1 : rot -83:sc= 1.19 USER MOD Single : A 7 THR OG1 : rot -101:sc= 0.107 USER MOD Single : A 17 SER OG : rot 93:sc= 1.24 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.157 USER MOD Single : A 27 SER OG : rot -95:sc= 1.26 USER MOD Single : A 40 TYR OH : rot 30:sc= -0.912 USER MOD Single : A 42 SER OG : rot 180:sc= 0.11 USER MOD Single : A 46 MET CE :methyl 174:sc= 0 (180deg=-0.0295) USER MOD Single : A 48 THR OG1 : rot 70:sc= 1.29 USER MOD Single : A 54 SER OG : rot 80:sc= 0.0936 USER MOD Single : A 56 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 70 THR OG1 : rot -53:sc= 0.181 USER MOD Single : A 79 ASN : amide:sc= -5.09! K(o=-5.1!,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 30 N THR A 3 -14.361 8.373 0.524 1.00 1.35 N ATOM 31 CA THR A 3 -13.163 8.467 1.307 1.00 1.15 C ATOM 32 C THR A 3 -12.114 7.529 0.693 1.00 1.02 C ATOM 33 O THR A 3 -12.236 6.312 0.771 1.00 1.25 O ATOM 34 CB THR A 3 -13.489 8.055 2.742 1.00 1.52 C ATOM 35 OG1 THR A 3 -14.628 8.833 3.210 1.00 2.18 O ATOM 36 CG2 THR A 3 -12.306 8.301 3.666 1.00 1.91 C ATOM 0 HA THR A 3 -12.770 9.484 1.314 1.00 1.15 H new ATOM 0 HB THR A 3 -13.720 6.990 2.753 1.00 1.52 H new ATOM 0 HG1 THR A 3 -15.251 8.981 2.468 1.00 2.18 H new ATOM 0 HG21 THR A 3 -12.567 7.999 4.680 1.00 1.91 H new ATOM 0 HG22 THR A 3 -11.450 7.720 3.323 1.00 1.91 H new ATOM 0 HG23 THR A 3 -12.052 9.361 3.658 1.00 1.91 H new ATOM 44 N LEU A 4 -11.129 8.108 0.041 1.00 0.80 N ATOM 45 CA LEU A 4 -10.130 7.354 -0.693 1.00 0.74 C ATOM 46 C LEU A 4 -8.756 7.469 -0.065 1.00 0.68 C ATOM 47 O LEU A 4 -8.587 7.972 1.048 1.00 0.89 O ATOM 48 CB LEU A 4 -10.053 7.866 -2.135 1.00 0.74 C ATOM 49 CG LEU A 4 -11.312 7.728 -2.978 1.00 0.89 C ATOM 50 CD1 LEU A 4 -11.113 8.419 -4.308 1.00 1.00 C ATOM 51 CD2 LEU A 4 -11.651 6.259 -3.195 1.00 1.10 C ATOM 0 H LEU A 4 -10.996 9.119 0.004 1.00 0.80 H new ATOM 0 HA LEU A 4 -10.432 6.307 -0.670 1.00 0.74 H new ATOM 0 HB2 LEU A 4 -9.776 8.920 -2.107 1.00 0.74 H new ATOM 0 HB3 LEU A 4 -9.245 7.337 -2.641 1.00 0.74 H new ATOM 0 HG LEU A 4 -12.142 8.198 -2.450 1.00 0.89 H new ATOM 0 HD11 LEU A 4 -12.017 8.318 -4.909 1.00 1.00 H new ATOM 0 HD12 LEU A 4 -10.904 9.476 -4.141 1.00 1.00 H new ATOM 0 HD13 LEU A 4 -10.275 7.962 -4.834 1.00 1.00 H new ATOM 0 HD21 LEU A 4 -12.554 6.180 -3.800 1.00 1.10 H new ATOM 0 HD22 LEU A 4 -10.825 5.767 -3.709 1.00 1.10 H new ATOM 0 HD23 LEU A 4 -11.816 5.778 -2.231 1.00 1.10 H new ATOM 63 N LEU A 5 -7.790 6.974 -0.791 1.00 0.59 N ATOM 64 CA LEU A 5 -6.399 7.060 -0.430 1.00 0.61 C ATOM 65 C LEU A 5 -5.704 7.914 -1.451 1.00 0.53 C ATOM 66 O LEU A 5 -5.788 7.633 -2.652 1.00 0.53 O ATOM 67 CB LEU A 5 -5.736 5.688 -0.447 1.00 0.76 C ATOM 68 CG LEU A 5 -6.176 4.673 0.570 1.00 0.75 C ATOM 69 CD1 LEU A 5 -5.498 3.361 0.265 1.00 1.16 C ATOM 70 CD2 LEU A 5 -5.795 5.129 1.953 1.00 1.48 C ATOM 0 H LEU A 5 -7.952 6.487 -1.673 1.00 0.59 H new ATOM 0 HA LEU A 5 -6.326 7.477 0.574 1.00 0.61 H new ATOM 0 HB2 LEU A 5 -5.890 5.256 -1.436 1.00 0.76 H new ATOM 0 HB3 LEU A 5 -4.663 5.836 -0.327 1.00 0.76 H new ATOM 0 HG LEU A 5 -7.259 4.555 0.527 1.00 0.75 H new ATOM 0 HD11 LEU A 5 -5.807 2.613 0.995 1.00 1.16 H new ATOM 0 HD12 LEU A 5 -5.779 3.030 -0.735 1.00 1.16 H new ATOM 0 HD13 LEU A 5 -4.417 3.490 0.314 1.00 1.16 H new ATOM 0 HD21 LEU A 5 -6.118 4.387 2.683 1.00 1.48 H new ATOM 0 HD22 LEU A 5 -4.713 5.248 2.012 1.00 1.48 H new ATOM 0 HD23 LEU A 5 -6.277 6.083 2.167 1.00 1.48 H new ATOM 82 N THR A 6 -5.059 8.935 -1.005 1.00 0.60 N ATOM 83 CA THR A 6 -4.308 9.789 -1.872 1.00 0.62 C ATOM 84 C THR A 6 -2.852 9.325 -1.912 1.00 0.56 C ATOM 85 O THR A 6 -2.517 8.253 -1.370 1.00 0.55 O ATOM 86 CB THR A 6 -4.369 11.251 -1.395 1.00 0.80 C ATOM 87 OG1 THR A 6 -3.834 11.339 -0.059 1.00 0.88 O ATOM 88 CG2 THR A 6 -5.802 11.754 -1.397 1.00 0.93 C ATOM 0 H THR A 6 -5.034 9.207 -0.022 1.00 0.60 H new ATOM 0 HA THR A 6 -4.743 9.734 -2.870 1.00 0.62 H new ATOM 0 HB THR A 6 -3.780 11.867 -2.075 1.00 0.80 H new ATOM 0 HG1 THR A 6 -4.529 11.097 0.588 1.00 0.88 H new ATOM 0 HG21 THR A 6 -5.825 12.789 -1.057 1.00 0.93 H new ATOM 0 HG22 THR A 6 -6.207 11.695 -2.407 1.00 0.93 H new ATOM 0 HG23 THR A 6 -6.404 11.139 -0.728 1.00 0.93 H new ATOM 96 N THR A 7 -1.996 10.124 -2.503 1.00 0.59 N ATOM 97 CA THR A 7 -0.589 9.859 -2.539 1.00 0.58 C ATOM 98 C THR A 7 -0.018 9.925 -1.118 1.00 0.47 C ATOM 99 O THR A 7 0.795 9.092 -0.721 1.00 0.45 O ATOM 100 CB THR A 7 0.065 10.906 -3.437 1.00 0.70 C ATOM 101 OG1 THR A 7 -0.618 12.164 -3.234 1.00 1.31 O ATOM 102 CG2 THR A 7 -0.033 10.500 -4.901 1.00 1.10 C ATOM 0 H THR A 7 -2.267 10.986 -2.977 1.00 0.59 H new ATOM 0 HA THR A 7 -0.391 8.863 -2.936 1.00 0.58 H new ATOM 0 HB THR A 7 1.121 10.996 -3.182 1.00 0.70 H new ATOM 0 HG1 THR A 7 -1.245 12.319 -3.971 1.00 1.31 H new ATOM 0 HG21 THR A 7 0.440 11.261 -5.522 1.00 1.10 H new ATOM 0 HG22 THR A 7 0.473 9.546 -5.049 1.00 1.10 H new ATOM 0 HG23 THR A 7 -1.082 10.402 -5.182 1.00 1.10 H new ATOM 110 N ASP A 8 -0.491 10.907 -0.360 1.00 0.52 N ATOM 111 CA ASP A 8 -0.096 11.120 1.032 1.00 0.54 C ATOM 112 C ASP A 8 -0.481 9.926 1.877 1.00 0.48 C ATOM 113 O ASP A 8 0.329 9.403 2.654 1.00 0.52 O ATOM 114 CB ASP A 8 -0.782 12.374 1.600 1.00 0.71 C ATOM 115 CG ASP A 8 -0.332 13.663 0.955 1.00 1.19 C ATOM 116 OD1 ASP A 8 -0.597 13.873 -0.239 1.00 1.79 O ATOM 117 OD2 ASP A 8 0.271 14.511 1.642 1.00 1.67 O ATOM 0 H ASP A 8 -1.170 11.589 -0.698 1.00 0.52 H new ATOM 0 HA ASP A 8 0.985 11.253 1.059 1.00 0.54 H new ATOM 0 HB2 ASP A 8 -1.860 12.274 1.476 1.00 0.71 H new ATOM 0 HB3 ASP A 8 -0.588 12.428 2.671 1.00 0.71 H new ATOM 122 N ASP A 9 -1.714 9.470 1.697 1.00 0.50 N ATOM 123 CA ASP A 9 -2.240 8.336 2.468 1.00 0.59 C ATOM 124 C ASP A 9 -1.463 7.083 2.149 1.00 0.52 C ATOM 125 O ASP A 9 -1.082 6.331 3.053 1.00 0.60 O ATOM 126 CB ASP A 9 -3.725 8.078 2.189 1.00 0.80 C ATOM 127 CG ASP A 9 -4.620 9.249 2.479 1.00 1.24 C ATOM 128 OD1 ASP A 9 -4.749 9.645 3.630 1.00 1.68 O ATOM 129 OD2 ASP A 9 -5.199 9.806 1.526 1.00 2.00 O ATOM 0 H ASP A 9 -2.373 9.864 1.026 1.00 0.50 H new ATOM 0 HA ASP A 9 -2.130 8.596 3.521 1.00 0.59 H new ATOM 0 HB2 ASP A 9 -3.843 7.796 1.143 1.00 0.80 H new ATOM 0 HB3 ASP A 9 -4.053 7.228 2.787 1.00 0.80 H new ATOM 134 N LEU A 10 -1.209 6.870 0.860 1.00 0.46 N ATOM 135 CA LEU A 10 -0.464 5.710 0.400 1.00 0.48 C ATOM 136 C LEU A 10 0.953 5.746 0.961 1.00 0.45 C ATOM 137 O LEU A 10 1.461 4.738 1.422 1.00 0.51 O ATOM 138 CB LEU A 10 -0.428 5.659 -1.132 1.00 0.52 C ATOM 139 CG LEU A 10 0.255 4.432 -1.752 1.00 0.65 C ATOM 140 CD1 LEU A 10 -0.487 3.152 -1.395 1.00 1.07 C ATOM 141 CD2 LEU A 10 0.370 4.589 -3.258 1.00 1.19 C ATOM 0 H LEU A 10 -1.513 7.494 0.113 1.00 0.46 H new ATOM 0 HA LEU A 10 -0.966 4.811 0.759 1.00 0.48 H new ATOM 0 HB2 LEU A 10 -1.453 5.704 -1.501 1.00 0.52 H new ATOM 0 HB3 LEU A 10 0.080 6.553 -1.493 1.00 0.52 H new ATOM 0 HG LEU A 10 1.260 4.360 -1.337 1.00 0.65 H new ATOM 0 HD11 LEU A 10 0.019 2.300 -1.848 1.00 1.07 H new ATOM 0 HD12 LEU A 10 -0.503 3.031 -0.312 1.00 1.07 H new ATOM 0 HD13 LEU A 10 -1.509 3.208 -1.769 1.00 1.07 H new ATOM 0 HD21 LEU A 10 0.857 3.709 -3.679 1.00 1.19 H new ATOM 0 HD22 LEU A 10 -0.625 4.695 -3.690 1.00 1.19 H new ATOM 0 HD23 LEU A 10 0.961 5.476 -3.487 1.00 1.19 H new ATOM 153 N ARG A 11 1.559 6.922 0.941 1.00 0.42 N ATOM 154 CA ARG A 11 2.895 7.120 1.479 1.00 0.47 C ATOM 155 C ARG A 11 2.967 6.710 2.939 1.00 0.47 C ATOM 156 O ARG A 11 3.848 5.932 3.335 1.00 0.53 O ATOM 157 CB ARG A 11 3.328 8.575 1.302 1.00 0.56 C ATOM 158 CG ARG A 11 4.619 8.935 2.011 1.00 0.83 C ATOM 159 CD ARG A 11 5.074 10.331 1.657 1.00 0.87 C ATOM 160 NE ARG A 11 4.069 11.349 1.932 1.00 0.97 N ATOM 161 CZ ARG A 11 3.729 12.321 1.095 1.00 1.40 C ATOM 162 NH1 ARG A 11 4.152 12.299 -0.177 1.00 1.87 N ATOM 163 NH2 ARG A 11 2.922 13.281 1.507 1.00 1.87 N ATOM 0 H ARG A 11 1.139 7.766 0.552 1.00 0.42 H new ATOM 0 HA ARG A 11 3.582 6.482 0.923 1.00 0.47 H new ATOM 0 HB2 ARG A 11 3.443 8.780 0.238 1.00 0.56 H new ATOM 0 HB3 ARG A 11 2.533 9.225 1.668 1.00 0.56 H new ATOM 0 HG2 ARG A 11 4.476 8.860 3.089 1.00 0.83 H new ATOM 0 HG3 ARG A 11 5.395 8.219 1.742 1.00 0.83 H new ATOM 0 HD2 ARG A 11 5.980 10.564 2.216 1.00 0.87 H new ATOM 0 HD3 ARG A 11 5.335 10.364 0.599 1.00 0.87 H new ATOM 0 HE ARG A 11 3.592 11.312 2.833 1.00 0.97 H new ATOM 0 HH11 ARG A 11 4.739 11.532 -0.506 1.00 1.87 H new ATOM 0 HH12 ARG A 11 3.887 13.049 -0.816 1.00 1.87 H new ATOM 0 HH21 ARG A 11 2.565 13.272 2.462 1.00 1.87 H new ATOM 0 HH22 ARG A 11 2.656 14.032 0.870 1.00 1.87 H new ATOM 177 N ARG A 12 2.021 7.190 3.728 1.00 0.46 N ATOM 178 CA ARG A 12 2.005 6.866 5.132 1.00 0.52 C ATOM 179 C ARG A 12 1.764 5.390 5.361 1.00 0.55 C ATOM 180 O ARG A 12 2.355 4.821 6.242 1.00 0.65 O ATOM 181 CB ARG A 12 1.018 7.712 5.930 1.00 0.53 C ATOM 182 CG ARG A 12 1.364 9.186 5.959 1.00 1.03 C ATOM 183 CD ARG A 12 0.500 9.945 6.948 1.00 1.16 C ATOM 184 NE ARG A 12 0.714 9.485 8.335 1.00 1.72 N ATOM 185 CZ ARG A 12 0.087 9.975 9.414 1.00 2.32 C ATOM 186 NH1 ARG A 12 -0.697 11.040 9.311 1.00 2.40 N ATOM 187 NH2 ARG A 12 0.306 9.427 10.596 1.00 3.33 N ATOM 0 H ARG A 12 1.264 7.799 3.418 1.00 0.46 H new ATOM 0 HA ARG A 12 2.999 7.111 5.507 1.00 0.52 H new ATOM 0 HB2 ARG A 12 0.022 7.590 5.505 1.00 0.53 H new ATOM 0 HB3 ARG A 12 0.976 7.338 6.953 1.00 0.53 H new ATOM 0 HG2 ARG A 12 2.414 9.308 6.224 1.00 1.03 H new ATOM 0 HG3 ARG A 12 1.235 9.610 4.963 1.00 1.03 H new ATOM 0 HD2 ARG A 12 0.722 11.010 6.881 1.00 1.16 H new ATOM 0 HD3 ARG A 12 -0.550 9.821 6.683 1.00 1.16 H new ATOM 0 HE ARG A 12 1.391 8.737 8.483 1.00 1.72 H new ATOM 0 HH11 ARG A 12 -0.826 11.492 8.406 1.00 2.40 H new ATOM 0 HH12 ARG A 12 -1.170 11.407 10.137 1.00 2.40 H new ATOM 0 HH21 ARG A 12 0.947 8.638 10.682 1.00 3.33 H new ATOM 0 HH22 ARG A 12 -0.166 9.793 11.423 1.00 3.33 H new ATOM 201 N ALA A 13 0.934 4.773 4.531 1.00 0.52 N ATOM 202 CA ALA A 13 0.633 3.341 4.648 1.00 0.58 C ATOM 203 C ALA A 13 1.912 2.500 4.723 1.00 0.59 C ATOM 204 O ALA A 13 2.044 1.629 5.588 1.00 0.67 O ATOM 205 CB ALA A 13 -0.220 2.889 3.484 1.00 0.62 C ATOM 0 H ALA A 13 0.451 5.240 3.763 1.00 0.52 H new ATOM 0 HA ALA A 13 0.081 3.193 5.576 1.00 0.58 H new ATOM 0 HB1 ALA A 13 -0.436 1.825 3.583 1.00 0.62 H new ATOM 0 HB2 ALA A 13 -1.154 3.450 3.478 1.00 0.62 H new ATOM 0 HB3 ALA A 13 0.315 3.065 2.551 1.00 0.62 H new ATOM 211 N LEU A 14 2.845 2.786 3.834 1.00 0.56 N ATOM 212 CA LEU A 14 4.119 2.106 3.810 1.00 0.63 C ATOM 213 C LEU A 14 5.008 2.502 5.000 1.00 0.73 C ATOM 214 O LEU A 14 5.500 1.638 5.731 1.00 0.95 O ATOM 215 CB LEU A 14 4.866 2.371 2.484 1.00 0.64 C ATOM 216 CG LEU A 14 4.354 1.660 1.210 1.00 0.72 C ATOM 217 CD1 LEU A 14 2.989 2.147 0.761 1.00 1.05 C ATOM 218 CD2 LEU A 14 5.367 1.779 0.085 1.00 1.24 C ATOM 0 H LEU A 14 2.737 3.496 3.110 1.00 0.56 H new ATOM 0 HA LEU A 14 3.906 1.040 3.890 1.00 0.63 H new ATOM 0 HB2 LEU A 14 4.847 3.445 2.298 1.00 0.64 H new ATOM 0 HB3 LEU A 14 5.910 2.091 2.627 1.00 0.64 H new ATOM 0 HG LEU A 14 4.233 0.608 1.470 1.00 0.72 H new ATOM 0 HD11 LEU A 14 2.688 1.608 -0.137 1.00 1.05 H new ATOM 0 HD12 LEU A 14 2.261 1.969 1.552 1.00 1.05 H new ATOM 0 HD13 LEU A 14 3.036 3.214 0.545 1.00 1.05 H new ATOM 0 HD21 LEU A 14 4.987 1.272 -0.802 1.00 1.24 H new ATOM 0 HD22 LEU A 14 5.536 2.831 -0.143 1.00 1.24 H new ATOM 0 HD23 LEU A 14 6.307 1.319 0.391 1.00 1.24 H new ATOM 230 N VAL A 15 5.163 3.796 5.215 1.00 0.69 N ATOM 231 CA VAL A 15 6.086 4.334 6.234 1.00 0.80 C ATOM 232 C VAL A 15 5.632 4.057 7.672 1.00 0.85 C ATOM 233 O VAL A 15 6.446 3.701 8.508 1.00 1.00 O ATOM 234 CB VAL A 15 6.317 5.855 6.022 1.00 0.85 C ATOM 235 CG1 VAL A 15 7.277 6.434 7.056 1.00 0.98 C ATOM 236 CG2 VAL A 15 6.841 6.119 4.625 1.00 0.93 C ATOM 0 H VAL A 15 4.659 4.515 4.695 1.00 0.69 H new ATOM 0 HA VAL A 15 7.029 3.804 6.098 1.00 0.80 H new ATOM 0 HB VAL A 15 5.354 6.351 6.147 1.00 0.85 H new ATOM 0 HG11 VAL A 15 7.411 7.500 6.872 1.00 0.98 H new ATOM 0 HG12 VAL A 15 6.867 6.287 8.055 1.00 0.98 H new ATOM 0 HG13 VAL A 15 8.240 5.929 6.981 1.00 0.98 H new ATOM 0 HG21 VAL A 15 6.998 7.189 4.492 1.00 0.93 H new ATOM 0 HG22 VAL A 15 7.786 5.594 4.485 1.00 0.93 H new ATOM 0 HG23 VAL A 15 6.117 5.764 3.892 1.00 0.93 H new ATOM 246 N GLU A 16 4.351 4.223 7.955 1.00 0.83 N ATOM 247 CA GLU A 16 3.831 3.996 9.314 1.00 0.98 C ATOM 248 C GLU A 16 3.979 2.520 9.700 1.00 1.01 C ATOM 249 O GLU A 16 4.112 2.177 10.884 1.00 1.21 O ATOM 250 CB GLU A 16 2.354 4.397 9.421 1.00 1.12 C ATOM 251 CG GLU A 16 2.023 5.822 8.994 1.00 1.25 C ATOM 252 CD GLU A 16 2.724 6.884 9.776 1.00 1.62 C ATOM 253 OE1 GLU A 16 3.910 7.137 9.504 1.00 2.18 O ATOM 254 OE2 GLU A 16 2.134 7.433 10.716 1.00 1.93 O ATOM 0 H GLU A 16 3.648 4.512 7.275 1.00 0.83 H new ATOM 0 HA GLU A 16 4.413 4.617 9.996 1.00 0.98 H new ATOM 0 HB2 GLU A 16 1.765 3.709 8.814 1.00 1.12 H new ATOM 0 HB3 GLU A 16 2.034 4.264 10.455 1.00 1.12 H new ATOM 0 HG2 GLU A 16 2.275 5.939 7.940 1.00 1.25 H new ATOM 0 HG3 GLU A 16 0.947 5.974 9.083 1.00 1.25 H new ATOM 261 N SER A 17 3.952 1.664 8.701 1.00 0.92 N ATOM 262 CA SER A 17 4.108 0.252 8.911 1.00 1.03 C ATOM 263 C SER A 17 5.596 -0.108 8.991 1.00 1.14 C ATOM 264 O SER A 17 6.043 -0.741 9.959 1.00 1.40 O ATOM 265 CB SER A 17 3.412 -0.512 7.786 1.00 0.97 C ATOM 266 OG SER A 17 2.046 -0.095 7.679 1.00 1.65 O ATOM 0 H SER A 17 3.821 1.932 7.726 1.00 0.92 H new ATOM 0 HA SER A 17 3.645 -0.031 9.857 1.00 1.03 H new ATOM 0 HB2 SER A 17 3.929 -0.336 6.843 1.00 0.97 H new ATOM 0 HB3 SER A 17 3.459 -1.584 7.980 1.00 0.97 H new ATOM 0 HG SER A 17 1.976 0.632 7.026 1.00 1.65 H new ATOM 272 N ALA A 18 6.371 0.336 8.010 1.00 1.07 N ATOM 273 CA ALA A 18 7.785 0.044 7.977 1.00 1.24 C ATOM 274 C ALA A 18 8.583 1.088 8.746 1.00 1.33 C ATOM 275 O ALA A 18 9.262 1.949 8.150 1.00 1.59 O ATOM 276 CB ALA A 18 8.295 -0.114 6.553 1.00 1.29 C ATOM 0 H ALA A 18 6.037 0.900 7.229 1.00 1.07 H new ATOM 0 HA ALA A 18 7.931 -0.914 8.476 1.00 1.24 H new ATOM 0 HB1 ALA A 18 9.363 -0.333 6.571 1.00 1.29 H new ATOM 0 HB2 ALA A 18 7.765 -0.932 6.065 1.00 1.29 H new ATOM 0 HB3 ALA A 18 8.123 0.810 6.000 1.00 1.29 H new ATOM 282 N GLY A 19 8.394 1.049 10.059 1.00 1.34 N ATOM 283 CA GLY A 19 9.099 1.890 11.011 1.00 1.54 C ATOM 284 C GLY A 19 8.936 3.353 10.722 1.00 1.61 C ATOM 285 O GLY A 19 7.910 3.958 11.048 1.00 2.24 O ATOM 0 H GLY A 19 7.728 0.414 10.500 1.00 1.34 H new ATOM 0 HA2 GLY A 19 8.734 1.679 12.016 1.00 1.54 H new ATOM 0 HA3 GLY A 19 10.159 1.637 10.998 1.00 1.54 H new ATOM 289 N GLU A 20 9.941 3.909 10.124 1.00 1.53 N ATOM 290 CA GLU A 20 9.950 5.258 9.686 1.00 1.66 C ATOM 291 C GLU A 20 11.010 5.369 8.629 1.00 1.69 C ATOM 292 O GLU A 20 12.206 5.350 8.941 1.00 2.04 O ATOM 293 CB GLU A 20 10.244 6.220 10.832 1.00 2.11 C ATOM 294 CG GLU A 20 10.239 7.678 10.419 1.00 2.61 C ATOM 295 CD GLU A 20 10.592 8.586 11.547 1.00 3.24 C ATOM 296 OE1 GLU A 20 11.795 8.816 11.784 1.00 3.36 O ATOM 297 OE2 GLU A 20 9.670 9.095 12.222 1.00 3.97 O ATOM 0 H GLU A 20 10.809 3.412 9.922 1.00 1.53 H new ATOM 0 HA GLU A 20 8.969 5.529 9.295 1.00 1.66 H new ATOM 0 HB2 GLU A 20 9.504 6.072 11.618 1.00 2.11 H new ATOM 0 HB3 GLU A 20 11.217 5.976 11.259 1.00 2.11 H new ATOM 0 HG2 GLU A 20 10.946 7.825 9.602 1.00 2.61 H new ATOM 0 HG3 GLU A 20 9.253 7.942 10.038 1.00 2.61 H new ATOM 304 N THR A 21 10.577 5.383 7.382 1.00 1.88 N ATOM 305 CA THR A 21 11.465 5.494 6.235 1.00 2.20 C ATOM 306 C THR A 21 12.374 4.235 6.169 1.00 2.10 C ATOM 307 O THR A 21 13.505 4.269 5.675 1.00 2.75 O ATOM 308 CB THR A 21 12.324 6.802 6.345 1.00 2.92 C ATOM 309 OG1 THR A 21 11.473 7.893 6.736 1.00 3.25 O ATOM 310 CG2 THR A 21 12.988 7.170 5.023 1.00 3.47 C ATOM 0 H THR A 21 9.590 5.317 7.132 1.00 1.88 H new ATOM 0 HA THR A 21 10.878 5.553 5.318 1.00 2.20 H new ATOM 0 HB THR A 21 13.105 6.617 7.083 1.00 2.92 H new ATOM 0 HG1 THR A 21 12.005 8.713 6.808 1.00 3.25 H new ATOM 0 HG21 THR A 21 13.571 8.082 5.150 1.00 3.47 H new ATOM 0 HG22 THR A 21 13.646 6.360 4.708 1.00 3.47 H new ATOM 0 HG23 THR A 21 12.223 7.332 4.264 1.00 3.47 H new ATOM 318 N ASP A 22 11.848 3.109 6.609 1.00 1.66 N ATOM 319 CA ASP A 22 12.625 1.890 6.633 1.00 1.92 C ATOM 320 C ASP A 22 12.447 1.165 5.324 1.00 2.00 C ATOM 321 O ASP A 22 11.396 0.575 5.060 1.00 2.52 O ATOM 322 CB ASP A 22 12.228 1.004 7.814 1.00 2.44 C ATOM 323 CG ASP A 22 13.198 -0.123 8.038 1.00 3.14 C ATOM 324 OD1 ASP A 22 14.272 0.120 8.625 1.00 3.81 O ATOM 325 OD2 ASP A 22 12.916 -1.263 7.653 1.00 3.47 O ATOM 0 H ASP A 22 10.892 3.015 6.952 1.00 1.66 H new ATOM 0 HA ASP A 22 13.678 2.140 6.763 1.00 1.92 H new ATOM 0 HB2 ASP A 22 12.168 1.612 8.717 1.00 2.44 H new ATOM 0 HB3 ASP A 22 11.233 0.594 7.639 1.00 2.44 H new ATOM 330 N GLY A 23 13.445 1.255 4.492 1.00 1.96 N ATOM 331 CA GLY A 23 13.375 0.694 3.178 1.00 2.29 C ATOM 332 C GLY A 23 13.574 1.770 2.148 1.00 1.79 C ATOM 333 O GLY A 23 14.404 1.634 1.240 1.00 2.14 O ATOM 0 H GLY A 23 14.328 1.719 4.707 1.00 1.96 H new ATOM 0 HA2 GLY A 23 14.137 -0.077 3.062 1.00 2.29 H new ATOM 0 HA3 GLY A 23 12.408 0.212 3.030 1.00 2.29 H new ATOM 337 N THR A 24 12.835 2.851 2.304 1.00 1.42 N ATOM 338 CA THR A 24 12.914 3.997 1.430 1.00 1.57 C ATOM 339 C THR A 24 11.952 5.084 1.964 1.00 1.79 C ATOM 340 O THR A 24 11.427 4.941 3.082 1.00 2.50 O ATOM 341 CB THR A 24 12.573 3.611 -0.061 1.00 2.00 C ATOM 342 OG1 THR A 24 12.805 4.712 -0.946 1.00 2.76 O ATOM 343 CG2 THR A 24 11.124 3.132 -0.208 1.00 2.01 C ATOM 0 H THR A 24 12.153 2.956 3.055 1.00 1.42 H new ATOM 0 HA THR A 24 13.934 4.381 1.424 1.00 1.57 H new ATOM 0 HB THR A 24 13.237 2.790 -0.332 1.00 2.00 H new ATOM 0 HG1 THR A 24 12.588 4.446 -1.864 1.00 2.76 H new ATOM 0 HG21 THR A 24 10.929 2.876 -1.249 1.00 2.01 H new ATOM 0 HG22 THR A 24 10.966 2.253 0.417 1.00 2.01 H new ATOM 0 HG23 THR A 24 10.445 3.926 0.103 1.00 2.01 H new ATOM 351 N ASP A 25 11.714 6.118 1.184 1.00 1.60 N ATOM 352 CA ASP A 25 10.774 7.176 1.526 1.00 1.91 C ATOM 353 C ASP A 25 9.972 7.470 0.290 1.00 1.36 C ATOM 354 O ASP A 25 10.470 7.294 -0.831 1.00 1.34 O ATOM 355 CB ASP A 25 11.449 8.467 2.056 1.00 2.62 C ATOM 356 CG ASP A 25 12.156 9.303 1.007 1.00 3.27 C ATOM 357 OD1 ASP A 25 13.272 8.921 0.571 1.00 3.79 O ATOM 358 OD2 ASP A 25 11.589 10.308 0.538 1.00 3.69 O ATOM 0 H ASP A 25 12.172 6.253 0.282 1.00 1.60 H new ATOM 0 HA ASP A 25 10.146 6.830 2.347 1.00 1.91 H new ATOM 0 HB2 ASP A 25 10.690 9.083 2.538 1.00 2.62 H new ATOM 0 HB3 ASP A 25 12.171 8.191 2.825 1.00 2.62 H new ATOM 363 N LEU A 26 8.759 7.907 0.465 1.00 1.18 N ATOM 364 CA LEU A 26 7.840 8.038 -0.652 1.00 0.83 C ATOM 365 C LEU A 26 7.440 9.492 -0.871 1.00 0.82 C ATOM 366 O LEU A 26 6.263 9.810 -1.098 1.00 0.85 O ATOM 367 CB LEU A 26 6.585 7.155 -0.429 1.00 1.19 C ATOM 368 CG LEU A 26 6.775 5.615 -0.304 1.00 0.80 C ATOM 369 CD1 LEU A 26 7.636 5.047 -1.422 1.00 0.94 C ATOM 370 CD2 LEU A 26 7.286 5.193 1.071 1.00 0.87 C ATOM 0 H LEU A 26 8.373 8.182 1.368 1.00 1.18 H new ATOM 0 HA LEU A 26 8.353 7.694 -1.550 1.00 0.83 H new ATOM 0 HB2 LEU A 26 6.091 7.503 0.478 1.00 1.19 H new ATOM 0 HB3 LEU A 26 5.899 7.339 -1.256 1.00 1.19 H new ATOM 0 HG LEU A 26 5.781 5.182 -0.413 1.00 0.80 H new ATOM 0 HD11 LEU A 26 7.739 3.970 -1.290 1.00 0.94 H new ATOM 0 HD12 LEU A 26 7.165 5.252 -2.384 1.00 0.94 H new ATOM 0 HD13 LEU A 26 8.622 5.512 -1.394 1.00 0.94 H new ATOM 0 HD21 LEU A 26 7.400 4.109 1.100 1.00 0.87 H new ATOM 0 HD22 LEU A 26 8.250 5.664 1.261 1.00 0.87 H new ATOM 0 HD23 LEU A 26 6.573 5.504 1.835 1.00 0.87 H new ATOM 382 N SER A 27 8.405 10.365 -0.821 1.00 0.91 N ATOM 383 CA SER A 27 8.171 11.774 -1.018 1.00 0.99 C ATOM 384 C SER A 27 7.727 12.082 -2.466 1.00 1.04 C ATOM 385 O SER A 27 8.365 11.654 -3.434 1.00 1.44 O ATOM 386 CB SER A 27 9.426 12.556 -0.624 1.00 1.16 C ATOM 387 OG SER A 27 10.592 11.957 -1.181 1.00 1.55 O ATOM 0 H SER A 27 9.380 10.123 -0.642 1.00 0.91 H new ATOM 0 HA SER A 27 7.349 12.090 -0.376 1.00 0.99 H new ATOM 0 HB2 SER A 27 9.341 13.586 -0.969 1.00 1.16 H new ATOM 0 HB3 SER A 27 9.513 12.590 0.462 1.00 1.16 H new ATOM 0 HG SER A 27 10.996 11.354 -0.523 1.00 1.55 H new ATOM 393 N GLY A 28 6.619 12.792 -2.594 1.00 1.36 N ATOM 394 CA GLY A 28 6.102 13.163 -3.894 1.00 1.53 C ATOM 395 C GLY A 28 5.288 12.061 -4.532 1.00 1.44 C ATOM 396 O GLY A 28 4.356 11.532 -3.914 1.00 2.11 O ATOM 0 H GLY A 28 6.060 13.123 -1.808 1.00 1.36 H new ATOM 0 HA2 GLY A 28 5.484 14.055 -3.794 1.00 1.53 H new ATOM 0 HA3 GLY A 28 6.932 13.423 -4.550 1.00 1.53 H new ATOM 400 N ASP A 29 5.633 11.726 -5.756 1.00 1.11 N ATOM 401 CA ASP A 29 4.967 10.669 -6.501 1.00 1.05 C ATOM 402 C ASP A 29 5.856 9.445 -6.474 1.00 0.88 C ATOM 403 O ASP A 29 7.084 9.564 -6.544 1.00 1.07 O ATOM 404 CB ASP A 29 4.664 11.087 -7.965 1.00 1.32 C ATOM 405 CG ASP A 29 5.878 11.114 -8.889 1.00 1.67 C ATOM 406 OD1 ASP A 29 6.665 12.078 -8.803 1.00 2.27 O ATOM 407 OD2 ASP A 29 6.076 10.172 -9.698 1.00 2.12 O ATOM 0 H ASP A 29 6.388 12.180 -6.270 1.00 1.11 H new ATOM 0 HA ASP A 29 4.005 10.458 -6.034 1.00 1.05 H new ATOM 0 HB2 ASP A 29 3.926 10.400 -8.379 1.00 1.32 H new ATOM 0 HB3 ASP A 29 4.209 12.077 -7.958 1.00 1.32 H new ATOM 412 N PHE A 30 5.257 8.285 -6.365 1.00 0.67 N ATOM 413 CA PHE A 30 6.021 7.059 -6.175 1.00 0.55 C ATOM 414 C PHE A 30 5.221 5.842 -6.632 1.00 0.42 C ATOM 415 O PHE A 30 5.485 4.720 -6.231 1.00 0.41 O ATOM 416 CB PHE A 30 6.372 6.931 -4.677 1.00 0.56 C ATOM 417 CG PHE A 30 5.175 6.924 -3.750 1.00 0.54 C ATOM 418 CD1 PHE A 30 4.586 8.114 -3.345 1.00 0.68 C ATOM 419 CD2 PHE A 30 4.646 5.734 -3.288 1.00 0.52 C ATOM 420 CE1 PHE A 30 3.502 8.111 -2.506 1.00 0.74 C ATOM 421 CE2 PHE A 30 3.563 5.728 -2.448 1.00 0.60 C ATOM 422 CZ PHE A 30 2.990 6.918 -2.057 1.00 0.69 C ATOM 0 H PHE A 30 4.246 8.155 -6.403 1.00 0.67 H new ATOM 0 HA PHE A 30 6.931 7.102 -6.774 1.00 0.55 H new ATOM 0 HB2 PHE A 30 6.937 6.011 -4.527 1.00 0.56 H new ATOM 0 HB3 PHE A 30 7.027 7.757 -4.398 1.00 0.56 H new ATOM 0 HD1 PHE A 30 4.987 9.054 -3.695 1.00 0.68 H new ATOM 0 HD2 PHE A 30 5.091 4.798 -3.592 1.00 0.52 H new ATOM 0 HE1 PHE A 30 3.052 9.044 -2.199 1.00 0.74 H new ATOM 0 HE2 PHE A 30 3.159 4.791 -2.093 1.00 0.60 H new ATOM 0 HZ PHE A 30 2.136 6.913 -1.396 1.00 0.69 H new ATOM 432 N LEU A 31 4.308 6.053 -7.534 1.00 0.39 N ATOM 433 CA LEU A 31 3.404 4.998 -7.947 1.00 0.35 C ATOM 434 C LEU A 31 4.029 4.076 -8.982 1.00 0.38 C ATOM 435 O LEU A 31 3.643 2.915 -9.091 1.00 0.50 O ATOM 436 CB LEU A 31 2.056 5.547 -8.448 1.00 0.39 C ATOM 437 CG LEU A 31 1.054 6.060 -7.389 1.00 0.54 C ATOM 438 CD1 LEU A 31 1.574 7.270 -6.623 1.00 1.17 C ATOM 439 CD2 LEU A 31 -0.281 6.371 -8.041 1.00 1.45 C ATOM 0 H LEU A 31 4.162 6.946 -8.004 1.00 0.39 H new ATOM 0 HA LEU A 31 3.207 4.406 -7.053 1.00 0.35 H new ATOM 0 HB2 LEU A 31 2.262 6.364 -9.139 1.00 0.39 H new ATOM 0 HB3 LEU A 31 1.565 4.761 -9.022 1.00 0.39 H new ATOM 0 HG LEU A 31 0.922 5.263 -6.658 1.00 0.54 H new ATOM 0 HD11 LEU A 31 0.829 7.587 -5.893 1.00 1.17 H new ATOM 0 HD12 LEU A 31 2.497 7.005 -6.107 1.00 1.17 H new ATOM 0 HD13 LEU A 31 1.769 8.085 -7.320 1.00 1.17 H new ATOM 0 HD21 LEU A 31 -0.979 6.732 -7.286 1.00 1.45 H new ATOM 0 HD22 LEU A 31 -0.144 7.137 -8.804 1.00 1.45 H new ATOM 0 HD23 LEU A 31 -0.680 5.468 -8.502 1.00 1.45 H new ATOM 451 N ASP A 32 5.014 4.580 -9.704 1.00 0.44 N ATOM 452 CA ASP A 32 5.672 3.802 -10.767 1.00 0.57 C ATOM 453 C ASP A 32 6.846 3.001 -10.219 1.00 0.48 C ATOM 454 O ASP A 32 7.579 2.340 -10.974 1.00 0.54 O ATOM 455 CB ASP A 32 6.150 4.709 -11.913 1.00 0.84 C ATOM 456 CG ASP A 32 7.382 5.535 -11.592 1.00 1.69 C ATOM 457 OD1 ASP A 32 7.290 6.457 -10.753 1.00 2.24 O ATOM 458 OD2 ASP A 32 8.464 5.266 -12.151 1.00 2.45 O ATOM 0 H ASP A 32 5.384 5.523 -9.582 1.00 0.44 H new ATOM 0 HA ASP A 32 4.929 3.109 -11.161 1.00 0.57 H new ATOM 0 HB2 ASP A 32 6.361 4.090 -12.785 1.00 0.84 H new ATOM 0 HB3 ASP A 32 5.339 5.383 -12.189 1.00 0.84 H new ATOM 463 N LEU A 33 7.014 3.047 -8.921 1.00 0.43 N ATOM 464 CA LEU A 33 8.072 2.310 -8.254 1.00 0.40 C ATOM 465 C LEU A 33 7.739 0.838 -8.221 1.00 0.33 C ATOM 466 O LEU A 33 6.618 0.453 -8.470 1.00 0.36 O ATOM 467 CB LEU A 33 8.252 2.800 -6.826 1.00 0.44 C ATOM 468 CG LEU A 33 8.700 4.251 -6.653 1.00 0.57 C ATOM 469 CD1 LEU A 33 8.929 4.558 -5.184 1.00 0.67 C ATOM 470 CD2 LEU A 33 9.963 4.535 -7.459 1.00 0.71 C ATOM 0 H LEU A 33 6.425 3.594 -8.293 1.00 0.43 H new ATOM 0 HA LEU A 33 8.995 2.471 -8.811 1.00 0.40 H new ATOM 0 HB2 LEU A 33 7.307 2.670 -6.299 1.00 0.44 H new ATOM 0 HB3 LEU A 33 8.982 2.157 -6.334 1.00 0.44 H new ATOM 0 HG LEU A 33 7.908 4.899 -7.029 1.00 0.57 H new ATOM 0 HD11 LEU A 33 9.248 5.595 -5.074 1.00 0.67 H new ATOM 0 HD12 LEU A 33 8.003 4.403 -4.631 1.00 0.67 H new ATOM 0 HD13 LEU A 33 9.701 3.897 -4.790 1.00 0.67 H new ATOM 0 HD21 LEU A 33 10.259 5.574 -7.317 1.00 0.71 H new ATOM 0 HD22 LEU A 33 10.766 3.880 -7.121 1.00 0.71 H new ATOM 0 HD23 LEU A 33 9.768 4.354 -8.516 1.00 0.71 H new ATOM 482 N ARG A 34 8.695 0.034 -7.909 1.00 0.31 N ATOM 483 CA ARG A 34 8.471 -1.382 -7.805 1.00 0.32 C ATOM 484 C ARG A 34 8.805 -1.826 -6.410 1.00 0.36 C ATOM 485 O ARG A 34 9.872 -1.485 -5.893 1.00 0.48 O ATOM 486 CB ARG A 34 9.317 -2.153 -8.808 1.00 0.43 C ATOM 487 CG ARG A 34 9.034 -1.819 -10.260 1.00 0.59 C ATOM 488 CD ARG A 34 9.880 -2.675 -11.181 1.00 0.89 C ATOM 489 NE ARG A 34 11.323 -2.462 -10.978 1.00 1.94 N ATOM 490 CZ ARG A 34 12.194 -3.428 -10.671 1.00 2.65 C ATOM 491 NH1 ARG A 34 11.771 -4.620 -10.277 1.00 2.65 N ATOM 492 NH2 ARG A 34 13.484 -3.192 -10.698 1.00 3.76 N ATOM 0 H ARG A 34 9.653 0.328 -7.718 1.00 0.31 H new ATOM 0 HA ARG A 34 7.424 -1.587 -8.027 1.00 0.32 H new ATOM 0 HB2 ARG A 34 10.369 -1.958 -8.602 1.00 0.43 H new ATOM 0 HB3 ARG A 34 9.155 -3.220 -8.656 1.00 0.43 H new ATOM 0 HG2 ARG A 34 7.978 -1.978 -10.476 1.00 0.59 H new ATOM 0 HG3 ARG A 34 9.241 -0.765 -10.443 1.00 0.59 H new ATOM 0 HD2 ARG A 34 9.644 -3.726 -11.014 1.00 0.89 H new ATOM 0 HD3 ARG A 34 9.625 -2.451 -12.217 1.00 0.89 H new ATOM 0 HE ARG A 34 11.682 -1.513 -11.079 1.00 1.94 H new ATOM 0 HH11 ARG A 34 10.771 -4.808 -10.205 1.00 2.65 H new ATOM 0 HH12 ARG A 34 12.445 -5.349 -10.045 1.00 2.65 H new ATOM 0 HH21 ARG A 34 13.828 -2.267 -10.954 1.00 3.76 H new ATOM 0 HH22 ARG A 34 14.143 -3.934 -10.463 1.00 3.76 H new ATOM 506 N PHE A 35 7.919 -2.584 -5.800 1.00 0.35 N ATOM 507 CA PHE A 35 8.112 -3.047 -4.431 1.00 0.41 C ATOM 508 C PHE A 35 9.375 -3.872 -4.265 1.00 0.48 C ATOM 509 O PHE A 35 10.102 -3.701 -3.295 1.00 0.54 O ATOM 510 CB PHE A 35 6.893 -3.797 -3.901 1.00 0.41 C ATOM 511 CG PHE A 35 5.692 -2.925 -3.696 1.00 0.39 C ATOM 512 CD1 PHE A 35 5.727 -1.865 -2.815 1.00 0.40 C ATOM 513 CD2 PHE A 35 4.524 -3.170 -4.395 1.00 0.42 C ATOM 514 CE1 PHE A 35 4.620 -1.064 -2.637 1.00 0.44 C ATOM 515 CE2 PHE A 35 3.416 -2.375 -4.219 1.00 0.46 C ATOM 516 CZ PHE A 35 3.480 -1.309 -3.293 1.00 0.46 C ATOM 0 H PHE A 35 7.049 -2.898 -6.230 1.00 0.35 H new ATOM 0 HA PHE A 35 8.236 -2.148 -3.827 1.00 0.41 H new ATOM 0 HB2 PHE A 35 6.637 -4.595 -4.598 1.00 0.41 H new ATOM 0 HB3 PHE A 35 7.152 -4.271 -2.955 1.00 0.41 H new ATOM 0 HD1 PHE A 35 6.630 -1.661 -2.259 1.00 0.40 H new ATOM 0 HD2 PHE A 35 4.482 -3.997 -5.088 1.00 0.42 H new ATOM 0 HE1 PHE A 35 4.673 -0.226 -1.958 1.00 0.44 H new ATOM 0 HE2 PHE A 35 2.512 -2.562 -4.779 1.00 0.46 H new ATOM 0 HZ PHE A 35 2.610 -0.694 -3.115 1.00 0.46 H new ATOM 526 N GLU A 36 9.671 -4.713 -5.243 1.00 0.56 N ATOM 527 CA GLU A 36 10.866 -5.546 -5.188 1.00 0.70 C ATOM 528 C GLU A 36 12.126 -4.677 -5.244 1.00 0.69 C ATOM 529 O GLU A 36 13.141 -4.997 -4.638 1.00 0.80 O ATOM 530 CB GLU A 36 10.873 -6.566 -6.329 1.00 0.88 C ATOM 531 CG GLU A 36 9.666 -7.493 -6.333 1.00 1.65 C ATOM 532 CD GLU A 36 9.711 -8.500 -7.454 1.00 2.01 C ATOM 533 OE1 GLU A 36 9.460 -8.124 -8.620 1.00 2.71 O ATOM 534 OE2 GLU A 36 9.980 -9.690 -7.198 1.00 2.26 O ATOM 0 H GLU A 36 9.104 -4.838 -6.082 1.00 0.56 H new ATOM 0 HA GLU A 36 10.857 -6.090 -4.244 1.00 0.70 H new ATOM 0 HB2 GLU A 36 10.913 -6.034 -7.279 1.00 0.88 H new ATOM 0 HB3 GLU A 36 11.780 -7.167 -6.261 1.00 0.88 H new ATOM 0 HG2 GLU A 36 9.613 -8.019 -5.380 1.00 1.65 H new ATOM 0 HG3 GLU A 36 8.756 -6.899 -6.420 1.00 1.65 H new ATOM 541 N ASP A 37 12.024 -3.553 -5.925 1.00 0.67 N ATOM 542 CA ASP A 37 13.146 -2.642 -6.080 1.00 0.76 C ATOM 543 C ASP A 37 13.328 -1.784 -4.835 1.00 0.72 C ATOM 544 O ASP A 37 14.447 -1.626 -4.337 1.00 0.87 O ATOM 545 CB ASP A 37 12.960 -1.761 -7.321 1.00 0.88 C ATOM 546 CG ASP A 37 14.078 -0.754 -7.513 1.00 1.13 C ATOM 547 OD1 ASP A 37 15.199 -1.152 -7.868 1.00 1.43 O ATOM 548 OD2 ASP A 37 13.859 0.451 -7.268 1.00 1.61 O ATOM 0 H ASP A 37 11.167 -3.245 -6.385 1.00 0.67 H new ATOM 0 HA ASP A 37 14.049 -3.238 -6.214 1.00 0.76 H new ATOM 0 HB2 ASP A 37 12.897 -2.397 -8.204 1.00 0.88 H new ATOM 0 HB3 ASP A 37 12.011 -1.230 -7.243 1.00 0.88 H new ATOM 553 N ILE A 38 12.220 -1.286 -4.293 1.00 0.59 N ATOM 554 CA ILE A 38 12.276 -0.417 -3.115 1.00 0.62 C ATOM 555 C ILE A 38 12.359 -1.188 -1.792 1.00 0.60 C ATOM 556 O ILE A 38 12.352 -0.589 -0.716 1.00 0.66 O ATOM 557 CB ILE A 38 11.127 0.626 -3.051 1.00 0.61 C ATOM 558 CG1 ILE A 38 9.751 -0.072 -2.996 1.00 0.52 C ATOM 559 CG2 ILE A 38 11.215 1.583 -4.237 1.00 0.70 C ATOM 560 CD1 ILE A 38 8.571 0.875 -2.864 1.00 0.57 C ATOM 0 H ILE A 38 11.279 -1.465 -4.645 1.00 0.59 H new ATOM 0 HA ILE A 38 13.210 0.130 -3.244 1.00 0.62 H new ATOM 0 HB ILE A 38 11.237 1.207 -2.135 1.00 0.61 H new ATOM 0 HG12 ILE A 38 9.623 -0.668 -3.900 1.00 0.52 H new ATOM 0 HG13 ILE A 38 9.742 -0.764 -2.154 1.00 0.52 H new ATOM 0 HG21 ILE A 38 10.404 2.309 -4.180 1.00 0.70 H new ATOM 0 HG22 ILE A 38 12.171 2.105 -4.213 1.00 0.70 H new ATOM 0 HG23 ILE A 38 11.133 1.019 -5.166 1.00 0.70 H new ATOM 0 HD11 ILE A 38 7.645 0.301 -2.833 1.00 0.57 H new ATOM 0 HD12 ILE A 38 8.670 1.454 -1.946 1.00 0.57 H new ATOM 0 HD13 ILE A 38 8.550 1.551 -3.719 1.00 0.57 H new ATOM 572 N GLY A 39 12.504 -2.489 -1.873 1.00 0.57 N ATOM 573 CA GLY A 39 12.689 -3.297 -0.680 1.00 0.58 C ATOM 574 C GLY A 39 11.420 -3.526 0.112 1.00 0.50 C ATOM 575 O GLY A 39 11.419 -3.419 1.338 1.00 0.57 O ATOM 0 H GLY A 39 12.498 -3.014 -2.747 1.00 0.57 H new ATOM 0 HA2 GLY A 39 13.104 -4.263 -0.969 1.00 0.58 H new ATOM 0 HA3 GLY A 39 13.424 -2.813 -0.037 1.00 0.58 H new ATOM 579 N TYR A 40 10.357 -3.823 -0.580 1.00 0.43 N ATOM 580 CA TYR A 40 9.089 -4.144 0.029 1.00 0.41 C ATOM 581 C TYR A 40 8.623 -5.495 -0.425 1.00 0.45 C ATOM 582 O TYR A 40 8.332 -5.694 -1.605 1.00 0.67 O ATOM 583 CB TYR A 40 8.027 -3.094 -0.289 1.00 0.44 C ATOM 584 CG TYR A 40 7.954 -1.970 0.700 1.00 0.49 C ATOM 585 CD1 TYR A 40 8.896 -0.959 0.658 1.00 0.66 C ATOM 586 CD2 TYR A 40 6.957 -1.905 1.664 1.00 0.61 C ATOM 587 CE1 TYR A 40 8.861 0.089 1.539 1.00 0.88 C ATOM 588 CE2 TYR A 40 6.906 -0.857 2.561 1.00 0.86 C ATOM 589 CZ TYR A 40 7.776 0.078 2.561 1.00 0.98 C ATOM 590 OH TYR A 40 7.812 1.183 3.392 1.00 1.26 O ATOM 0 H TYR A 40 10.342 -3.850 -1.600 1.00 0.43 H new ATOM 0 HA TYR A 40 9.237 -4.155 1.109 1.00 0.41 H new ATOM 0 HB2 TYR A 40 8.227 -2.680 -1.277 1.00 0.44 H new ATOM 0 HB3 TYR A 40 7.054 -3.582 -0.339 1.00 0.44 H new ATOM 0 HD1 TYR A 40 9.677 -0.996 -0.087 1.00 0.66 H new ATOM 0 HD2 TYR A 40 6.211 -2.685 1.713 1.00 0.61 H new ATOM 0 HE1 TYR A 40 9.587 0.887 1.495 1.00 0.88 H new ATOM 0 HE2 TYR A 40 6.105 -0.827 3.285 1.00 0.86 H new ATOM 0 HH TYR A 40 8.185 1.947 2.905 1.00 1.26 H new ATOM 600 N ASP A 41 8.586 -6.423 0.484 1.00 0.48 N ATOM 601 CA ASP A 41 8.117 -7.754 0.174 1.00 0.59 C ATOM 602 C ASP A 41 6.637 -7.850 0.482 1.00 0.45 C ATOM 603 O ASP A 41 6.051 -6.944 1.093 1.00 0.39 O ATOM 604 CB ASP A 41 8.881 -8.846 0.947 1.00 0.85 C ATOM 605 CG ASP A 41 8.459 -8.989 2.396 1.00 1.50 C ATOM 606 OD1 ASP A 41 8.939 -8.218 3.262 1.00 2.01 O ATOM 607 OD2 ASP A 41 7.643 -9.873 2.684 1.00 2.11 O ATOM 0 H ASP A 41 8.875 -6.289 1.453 1.00 0.48 H new ATOM 0 HA ASP A 41 8.298 -7.926 -0.887 1.00 0.59 H new ATOM 0 HB2 ASP A 41 8.738 -9.801 0.442 1.00 0.85 H new ATOM 0 HB3 ASP A 41 9.947 -8.623 0.911 1.00 0.85 H new ATOM 612 N SER A 42 6.065 -8.957 0.125 1.00 0.45 N ATOM 613 CA SER A 42 4.653 -9.206 0.247 1.00 0.41 C ATOM 614 C SER A 42 4.147 -9.229 1.694 1.00 0.33 C ATOM 615 O SER A 42 3.023 -8.810 1.954 1.00 0.30 O ATOM 616 CB SER A 42 4.332 -10.485 -0.472 1.00 0.50 C ATOM 617 OG SER A 42 5.420 -11.427 -0.250 1.00 0.71 O ATOM 0 H SER A 42 6.581 -9.742 -0.273 1.00 0.45 H new ATOM 0 HA SER A 42 4.125 -8.370 -0.212 1.00 0.41 H new ATOM 0 HB2 SER A 42 3.392 -10.899 -0.107 1.00 0.50 H new ATOM 0 HB3 SER A 42 4.205 -10.298 -1.538 1.00 0.50 H new ATOM 0 HG SER A 42 5.224 -12.268 -0.712 1.00 0.71 H new ATOM 622 N LEU A 43 4.974 -9.665 2.633 1.00 0.35 N ATOM 623 CA LEU A 43 4.552 -9.744 4.023 1.00 0.37 C ATOM 624 C LEU A 43 4.445 -8.334 4.587 1.00 0.33 C ATOM 625 O LEU A 43 3.510 -8.012 5.322 1.00 0.38 O ATOM 626 CB LEU A 43 5.526 -10.591 4.855 1.00 0.49 C ATOM 627 CG LEU A 43 5.078 -10.930 6.278 1.00 0.63 C ATOM 628 CD1 LEU A 43 3.841 -11.820 6.248 1.00 1.02 C ATOM 629 CD2 LEU A 43 6.204 -11.597 7.050 1.00 1.03 C ATOM 0 H LEU A 43 5.933 -9.967 2.460 1.00 0.35 H new ATOM 0 HA LEU A 43 3.579 -10.233 4.072 1.00 0.37 H new ATOM 0 HB2 LEU A 43 5.711 -11.524 4.322 1.00 0.49 H new ATOM 0 HB3 LEU A 43 6.478 -10.063 4.912 1.00 0.49 H new ATOM 0 HG LEU A 43 4.821 -10.002 6.789 1.00 0.63 H new ATOM 0 HD11 LEU A 43 3.535 -12.052 7.268 1.00 1.02 H new ATOM 0 HD12 LEU A 43 3.031 -11.300 5.736 1.00 1.02 H new ATOM 0 HD13 LEU A 43 4.071 -12.745 5.719 1.00 1.02 H new ATOM 0 HD21 LEU A 43 5.865 -11.830 8.059 1.00 1.03 H new ATOM 0 HD22 LEU A 43 6.497 -12.517 6.544 1.00 1.03 H new ATOM 0 HD23 LEU A 43 7.059 -10.923 7.101 1.00 1.03 H new ATOM 641 N ALA A 44 5.371 -7.484 4.183 1.00 0.33 N ATOM 642 CA ALA A 44 5.352 -6.086 4.587 1.00 0.37 C ATOM 643 C ALA A 44 4.177 -5.387 3.932 1.00 0.31 C ATOM 644 O ALA A 44 3.574 -4.487 4.510 1.00 0.35 O ATOM 645 CB ALA A 44 6.651 -5.397 4.210 1.00 0.46 C ATOM 0 H ALA A 44 6.149 -7.736 3.573 1.00 0.33 H new ATOM 0 HA ALA A 44 5.246 -6.034 5.671 1.00 0.37 H new ATOM 0 HB1 ALA A 44 6.613 -4.353 4.522 1.00 0.46 H new ATOM 0 HB2 ALA A 44 7.484 -5.894 4.707 1.00 0.46 H new ATOM 0 HB3 ALA A 44 6.790 -5.448 3.130 1.00 0.46 H new ATOM 651 N LEU A 45 3.843 -5.814 2.728 1.00 0.26 N ATOM 652 CA LEU A 45 2.705 -5.268 2.015 1.00 0.25 C ATOM 653 C LEU A 45 1.395 -5.653 2.704 1.00 0.28 C ATOM 654 O LEU A 45 0.451 -4.861 2.725 1.00 0.29 O ATOM 655 CB LEU A 45 2.709 -5.697 0.550 1.00 0.28 C ATOM 656 CG LEU A 45 3.892 -5.189 -0.269 1.00 0.34 C ATOM 657 CD1 LEU A 45 3.818 -5.697 -1.695 1.00 0.39 C ATOM 658 CD2 LEU A 45 3.944 -3.674 -0.237 1.00 0.40 C ATOM 0 H LEU A 45 4.348 -6.542 2.222 1.00 0.26 H new ATOM 0 HA LEU A 45 2.787 -4.181 2.036 1.00 0.25 H new ATOM 0 HB2 LEU A 45 2.697 -6.786 0.506 1.00 0.28 H new ATOM 0 HB3 LEU A 45 1.787 -5.349 0.083 1.00 0.28 H new ATOM 0 HG LEU A 45 4.810 -5.574 0.176 1.00 0.34 H new ATOM 0 HD11 LEU A 45 4.672 -5.322 -2.260 1.00 0.39 H new ATOM 0 HD12 LEU A 45 3.834 -6.787 -1.694 1.00 0.39 H new ATOM 0 HD13 LEU A 45 2.895 -5.348 -2.158 1.00 0.39 H new ATOM 0 HD21 LEU A 45 4.793 -3.327 -0.826 1.00 0.40 H new ATOM 0 HD22 LEU A 45 3.022 -3.269 -0.656 1.00 0.40 H new ATOM 0 HD23 LEU A 45 4.054 -3.335 0.793 1.00 0.40 H new ATOM 670 N MET A 46 1.356 -6.868 3.279 1.00 0.34 N ATOM 671 CA MET A 46 0.197 -7.333 4.086 1.00 0.44 C ATOM 672 C MET A 46 -0.005 -6.355 5.198 1.00 0.40 C ATOM 673 O MET A 46 -1.060 -5.757 5.348 1.00 0.45 O ATOM 674 CB MET A 46 0.484 -8.682 4.766 1.00 0.71 C ATOM 675 CG MET A 46 0.838 -9.813 3.861 1.00 0.38 C ATOM 676 SD MET A 46 -0.512 -10.313 2.808 1.00 1.64 S ATOM 677 CE MET A 46 0.285 -11.588 1.859 1.00 2.26 C ATOM 0 H MET A 46 2.110 -7.551 3.204 1.00 0.34 H new ATOM 0 HA MET A 46 -0.662 -7.426 3.421 1.00 0.44 H new ATOM 0 HB2 MET A 46 1.300 -8.542 5.475 1.00 0.71 H new ATOM 0 HB3 MET A 46 -0.395 -8.968 5.344 1.00 0.71 H new ATOM 0 HG2 MET A 46 1.687 -9.523 3.241 1.00 0.38 H new ATOM 0 HG3 MET A 46 1.158 -10.665 4.461 1.00 0.38 H new ATOM 0 HE1 MET A 46 -0.450 -12.081 1.223 1.00 2.26 H new ATOM 0 HE2 MET A 46 1.064 -11.146 1.238 1.00 2.26 H new ATOM 0 HE3 MET A 46 0.730 -12.319 2.534 1.00 2.26 H new ATOM 687 N GLU A 47 1.066 -6.184 5.943 1.00 0.40 N ATOM 688 CA GLU A 47 1.147 -5.313 7.085 1.00 0.46 C ATOM 689 C GLU A 47 0.778 -3.852 6.728 1.00 0.43 C ATOM 690 O GLU A 47 0.137 -3.151 7.520 1.00 0.53 O ATOM 691 CB GLU A 47 2.551 -5.446 7.670 1.00 0.54 C ATOM 692 CG GLU A 47 2.804 -6.796 8.334 1.00 1.22 C ATOM 693 CD GLU A 47 4.138 -6.876 9.036 1.00 1.77 C ATOM 694 OE1 GLU A 47 4.272 -6.267 10.115 1.00 2.22 O ATOM 695 OE2 GLU A 47 5.065 -7.559 8.545 1.00 2.46 O ATOM 0 H GLU A 47 1.941 -6.673 5.756 1.00 0.40 H new ATOM 0 HA GLU A 47 0.414 -5.607 7.837 1.00 0.46 H new ATOM 0 HB2 GLU A 47 3.283 -5.297 6.876 1.00 0.54 H new ATOM 0 HB3 GLU A 47 2.708 -4.654 8.402 1.00 0.54 H new ATOM 0 HG2 GLU A 47 2.010 -6.993 9.054 1.00 1.22 H new ATOM 0 HG3 GLU A 47 2.751 -7.580 7.579 1.00 1.22 H new ATOM 702 N THR A 48 1.160 -3.436 5.538 1.00 0.33 N ATOM 703 CA THR A 48 0.817 -2.131 4.996 1.00 0.33 C ATOM 704 C THR A 48 -0.714 -2.038 4.762 1.00 0.31 C ATOM 705 O THR A 48 -1.401 -1.204 5.373 1.00 0.36 O ATOM 706 CB THR A 48 1.572 -1.924 3.651 1.00 0.32 C ATOM 707 OG1 THR A 48 2.994 -1.929 3.884 1.00 0.37 O ATOM 708 CG2 THR A 48 1.160 -0.623 2.961 1.00 0.38 C ATOM 0 H THR A 48 1.727 -4.003 4.907 1.00 0.33 H new ATOM 0 HA THR A 48 1.110 -1.355 5.703 1.00 0.33 H new ATOM 0 HB THR A 48 1.304 -2.747 2.989 1.00 0.32 H new ATOM 0 HG1 THR A 48 3.283 -2.835 4.121 1.00 0.37 H new ATOM 0 HG21 THR A 48 1.710 -0.517 2.026 1.00 0.38 H new ATOM 0 HG22 THR A 48 0.090 -0.645 2.752 1.00 0.38 H new ATOM 0 HG23 THR A 48 1.385 0.221 3.612 1.00 0.38 H new ATOM 716 N ALA A 49 -1.231 -2.913 3.895 1.00 0.29 N ATOM 717 CA ALA A 49 -2.642 -2.917 3.516 1.00 0.31 C ATOM 718 C ALA A 49 -3.558 -3.104 4.723 1.00 0.29 C ATOM 719 O ALA A 49 -4.573 -2.413 4.844 1.00 0.27 O ATOM 720 CB ALA A 49 -2.908 -3.994 2.473 1.00 0.35 C ATOM 0 H ALA A 49 -0.680 -3.639 3.437 1.00 0.29 H new ATOM 0 HA ALA A 49 -2.867 -1.941 3.085 1.00 0.31 H new ATOM 0 HB1 ALA A 49 -3.963 -3.984 2.201 1.00 0.35 H new ATOM 0 HB2 ALA A 49 -2.303 -3.800 1.587 1.00 0.35 H new ATOM 0 HB3 ALA A 49 -2.648 -4.970 2.883 1.00 0.35 H new ATOM 726 N ALA A 50 -3.160 -3.997 5.631 1.00 0.33 N ATOM 727 CA ALA A 50 -3.929 -4.329 6.837 1.00 0.37 C ATOM 728 C ALA A 50 -4.245 -3.097 7.677 1.00 0.33 C ATOM 729 O ALA A 50 -5.339 -2.990 8.257 1.00 0.34 O ATOM 730 CB ALA A 50 -3.183 -5.353 7.679 1.00 0.47 C ATOM 0 H ALA A 50 -2.286 -4.517 5.551 1.00 0.33 H new ATOM 0 HA ALA A 50 -4.876 -4.753 6.504 1.00 0.37 H new ATOM 0 HB1 ALA A 50 -3.767 -5.587 8.569 1.00 0.47 H new ATOM 0 HB2 ALA A 50 -3.029 -6.261 7.096 1.00 0.47 H new ATOM 0 HB3 ALA A 50 -2.217 -4.945 7.976 1.00 0.47 H new ATOM 736 N ARG A 51 -3.310 -2.170 7.710 1.00 0.34 N ATOM 737 CA ARG A 51 -3.452 -0.945 8.473 1.00 0.36 C ATOM 738 C ARG A 51 -4.561 -0.077 7.891 1.00 0.33 C ATOM 739 O ARG A 51 -5.366 0.532 8.622 1.00 0.42 O ATOM 740 CB ARG A 51 -2.126 -0.194 8.472 1.00 0.44 C ATOM 741 CG ARG A 51 -2.137 1.106 9.242 1.00 0.54 C ATOM 742 CD ARG A 51 -0.747 1.683 9.327 1.00 0.88 C ATOM 743 NE ARG A 51 -0.713 2.910 10.118 1.00 1.06 N ATOM 744 CZ ARG A 51 -0.164 3.001 11.342 1.00 1.91 C ATOM 745 NH1 ARG A 51 0.192 1.898 11.983 1.00 2.92 N ATOM 746 NH2 ARG A 51 -0.047 4.179 11.945 1.00 2.00 N ATOM 0 H ARG A 51 -2.426 -2.244 7.207 1.00 0.34 H new ATOM 0 HA ARG A 51 -3.723 -1.191 9.500 1.00 0.36 H new ATOM 0 HB2 ARG A 51 -1.356 -0.842 8.891 1.00 0.44 H new ATOM 0 HB3 ARG A 51 -1.842 0.013 7.440 1.00 0.44 H new ATOM 0 HG2 ARG A 51 -2.803 1.818 8.755 1.00 0.54 H new ATOM 0 HG3 ARG A 51 -2.529 0.938 10.245 1.00 0.54 H new ATOM 0 HD2 ARG A 51 -0.075 0.947 9.769 1.00 0.88 H new ATOM 0 HD3 ARG A 51 -0.377 1.889 8.322 1.00 0.88 H new ATOM 0 HE ARG A 51 -1.131 3.750 9.717 1.00 1.06 H new ATOM 0 HH11 ARG A 51 0.049 0.987 11.548 1.00 2.92 H new ATOM 0 HH12 ARG A 51 0.609 1.960 12.912 1.00 2.92 H new ATOM 0 HH21 ARG A 51 -0.375 5.025 11.479 1.00 2.00 H new ATOM 0 HH22 ARG A 51 0.371 4.237 12.874 1.00 2.00 H new ATOM 760 N LEU A 52 -4.632 -0.056 6.586 1.00 0.28 N ATOM 761 CA LEU A 52 -5.609 0.741 5.902 1.00 0.30 C ATOM 762 C LEU A 52 -6.974 0.091 5.977 1.00 0.30 C ATOM 763 O LEU A 52 -7.983 0.792 6.099 1.00 0.37 O ATOM 764 CB LEU A 52 -5.188 0.999 4.461 1.00 0.31 C ATOM 765 CG LEU A 52 -3.865 1.752 4.300 1.00 0.35 C ATOM 766 CD1 LEU A 52 -3.529 1.920 2.840 1.00 0.41 C ATOM 767 CD2 LEU A 52 -3.923 3.109 4.994 1.00 0.40 C ATOM 0 H LEU A 52 -4.016 -0.589 5.972 1.00 0.28 H new ATOM 0 HA LEU A 52 -5.675 1.708 6.400 1.00 0.30 H new ATOM 0 HB2 LEU A 52 -5.110 0.043 3.944 1.00 0.31 H new ATOM 0 HB3 LEU A 52 -5.975 1.567 3.964 1.00 0.31 H new ATOM 0 HG LEU A 52 -3.079 1.163 4.772 1.00 0.35 H new ATOM 0 HD11 LEU A 52 -2.586 2.457 2.743 1.00 0.41 H new ATOM 0 HD12 LEU A 52 -3.438 0.940 2.372 1.00 0.41 H new ATOM 0 HD13 LEU A 52 -4.320 2.485 2.347 1.00 0.41 H new ATOM 0 HD21 LEU A 52 -2.971 3.624 4.865 1.00 0.40 H new ATOM 0 HD22 LEU A 52 -4.722 3.708 4.556 1.00 0.40 H new ATOM 0 HD23 LEU A 52 -4.117 2.966 6.057 1.00 0.40 H new ATOM 779 N GLU A 53 -7.001 -1.248 5.935 1.00 0.27 N ATOM 780 CA GLU A 53 -8.231 -2.011 6.066 1.00 0.30 C ATOM 781 C GLU A 53 -8.995 -1.615 7.320 1.00 0.33 C ATOM 782 O GLU A 53 -10.174 -1.277 7.257 1.00 0.35 O ATOM 783 CB GLU A 53 -7.964 -3.501 6.150 1.00 0.33 C ATOM 784 CG GLU A 53 -7.230 -4.101 4.990 1.00 0.37 C ATOM 785 CD GLU A 53 -7.188 -5.599 5.119 1.00 0.58 C ATOM 786 OE1 GLU A 53 -6.247 -6.116 5.743 1.00 0.91 O ATOM 787 OE2 GLU A 53 -8.044 -6.284 4.536 1.00 0.71 O ATOM 0 H GLU A 53 -6.168 -1.823 5.809 1.00 0.27 H new ATOM 0 HA GLU A 53 -8.818 -1.788 5.175 1.00 0.30 H new ATOM 0 HB2 GLU A 53 -7.393 -3.697 7.057 1.00 0.33 H new ATOM 0 HB3 GLU A 53 -8.919 -4.016 6.257 1.00 0.33 H new ATOM 0 HG2 GLU A 53 -7.720 -3.823 4.057 1.00 0.37 H new ATOM 0 HG3 GLU A 53 -6.216 -3.704 4.948 1.00 0.37 H new ATOM 794 N SER A 54 -8.303 -1.636 8.448 1.00 0.37 N ATOM 795 CA SER A 54 -8.905 -1.338 9.732 1.00 0.44 C ATOM 796 C SER A 54 -9.340 0.136 9.831 1.00 0.43 C ATOM 797 O SER A 54 -10.333 0.461 10.498 1.00 0.52 O ATOM 798 CB SER A 54 -7.919 -1.688 10.836 1.00 0.54 C ATOM 799 OG SER A 54 -7.452 -3.024 10.672 1.00 1.44 O ATOM 0 H SER A 54 -7.309 -1.860 8.496 1.00 0.37 H new ATOM 0 HA SER A 54 -9.807 -1.940 9.843 1.00 0.44 H new ATOM 0 HB2 SER A 54 -7.077 -0.996 10.815 1.00 0.54 H new ATOM 0 HB3 SER A 54 -8.398 -1.579 11.809 1.00 0.54 H new ATOM 0 HG SER A 54 -6.756 -3.045 9.982 1.00 1.44 H new ATOM 805 N ARG A 55 -8.628 1.013 9.148 1.00 0.44 N ATOM 806 CA ARG A 55 -8.947 2.427 9.192 1.00 0.50 C ATOM 807 C ARG A 55 -10.162 2.711 8.302 1.00 0.50 C ATOM 808 O ARG A 55 -11.136 3.289 8.753 1.00 0.62 O ATOM 809 CB ARG A 55 -7.704 3.281 8.767 1.00 0.59 C ATOM 810 CG ARG A 55 -7.795 4.831 8.962 1.00 0.97 C ATOM 811 CD ARG A 55 -8.859 5.483 8.081 1.00 1.13 C ATOM 812 NE ARG A 55 -8.868 6.940 8.121 1.00 1.24 N ATOM 813 CZ ARG A 55 -9.975 7.695 7.952 1.00 1.64 C ATOM 814 NH1 ARG A 55 -11.182 7.124 7.871 1.00 1.93 N ATOM 815 NH2 ARG A 55 -9.865 9.006 7.829 1.00 2.25 N ATOM 0 H ARG A 55 -7.830 0.773 8.560 1.00 0.44 H new ATOM 0 HA ARG A 55 -9.202 2.710 10.213 1.00 0.50 H new ATOM 0 HB2 ARG A 55 -6.841 2.921 9.327 1.00 0.59 H new ATOM 0 HB3 ARG A 55 -7.505 3.085 7.713 1.00 0.59 H new ATOM 0 HG2 ARG A 55 -8.014 5.048 10.007 1.00 0.97 H new ATOM 0 HG3 ARG A 55 -6.825 5.277 8.741 1.00 0.97 H new ATOM 0 HD2 ARG A 55 -8.706 5.162 7.051 1.00 1.13 H new ATOM 0 HD3 ARG A 55 -9.839 5.118 8.387 1.00 1.13 H new ATOM 0 HE ARG A 55 -7.983 7.419 8.287 1.00 1.24 H new ATOM 0 HH11 ARG A 55 -11.272 6.110 7.937 1.00 1.93 H new ATOM 0 HH12 ARG A 55 -12.012 7.703 7.743 1.00 1.93 H new ATOM 0 HH21 ARG A 55 -8.945 9.446 7.862 1.00 2.25 H new ATOM 0 HH22 ARG A 55 -10.700 9.578 7.701 1.00 2.25 H new ATOM 829 N TYR A 56 -10.103 2.281 7.055 1.00 0.42 N ATOM 830 CA TYR A 56 -11.129 2.630 6.070 1.00 0.44 C ATOM 831 C TYR A 56 -12.283 1.642 6.011 1.00 0.43 C ATOM 832 O TYR A 56 -13.206 1.817 5.231 1.00 0.52 O ATOM 833 CB TYR A 56 -10.502 2.848 4.688 1.00 0.44 C ATOM 834 CG TYR A 56 -9.580 4.047 4.653 1.00 0.49 C ATOM 835 CD1 TYR A 56 -10.090 5.321 4.456 1.00 0.62 C ATOM 836 CD2 TYR A 56 -8.212 3.912 4.859 1.00 0.48 C ATOM 837 CE1 TYR A 56 -9.268 6.428 4.459 1.00 0.71 C ATOM 838 CE2 TYR A 56 -7.384 5.018 4.876 1.00 0.55 C ATOM 839 CZ TYR A 56 -7.920 6.276 4.670 1.00 0.69 C ATOM 840 OH TYR A 56 -7.108 7.387 4.708 1.00 0.77 O ATOM 0 H TYR A 56 -9.357 1.688 6.693 1.00 0.42 H new ATOM 0 HA TYR A 56 -11.570 3.568 6.407 1.00 0.44 H new ATOM 0 HB2 TYR A 56 -9.945 1.956 4.401 1.00 0.44 H new ATOM 0 HB3 TYR A 56 -11.293 2.981 3.950 1.00 0.44 H new ATOM 0 HD1 TYR A 56 -11.151 5.449 4.297 1.00 0.62 H new ATOM 0 HD2 TYR A 56 -7.790 2.929 5.008 1.00 0.48 H new ATOM 0 HE1 TYR A 56 -9.683 7.412 4.296 1.00 0.71 H new ATOM 0 HE2 TYR A 56 -6.324 4.901 5.049 1.00 0.55 H new ATOM 0 HH TYR A 56 -6.182 7.110 4.867 1.00 0.77 H new ATOM 850 N GLY A 57 -12.226 0.618 6.836 1.00 0.38 N ATOM 851 CA GLY A 57 -13.301 -0.351 6.910 1.00 0.41 C ATOM 852 C GLY A 57 -13.451 -1.140 5.633 1.00 0.39 C ATOM 853 O GLY A 57 -14.542 -1.223 5.069 1.00 0.51 O ATOM 0 H GLY A 57 -11.445 0.434 7.466 1.00 0.38 H new ATOM 0 HA2 GLY A 57 -13.114 -1.036 7.737 1.00 0.41 H new ATOM 0 HA3 GLY A 57 -14.237 0.164 7.128 1.00 0.41 H new ATOM 857 N VAL A 58 -12.359 -1.700 5.177 1.00 0.34 N ATOM 858 CA VAL A 58 -12.346 -2.466 3.949 1.00 0.36 C ATOM 859 C VAL A 58 -11.754 -3.845 4.189 1.00 0.39 C ATOM 860 O VAL A 58 -11.329 -4.150 5.318 1.00 0.42 O ATOM 861 CB VAL A 58 -11.604 -1.746 2.776 1.00 0.36 C ATOM 862 CG1 VAL A 58 -12.302 -0.457 2.410 1.00 0.41 C ATOM 863 CG2 VAL A 58 -10.162 -1.451 3.131 1.00 0.34 C ATOM 0 H VAL A 58 -11.454 -1.640 5.643 1.00 0.34 H new ATOM 0 HA VAL A 58 -13.386 -2.566 3.638 1.00 0.36 H new ATOM 0 HB VAL A 58 -11.622 -2.422 1.921 1.00 0.36 H new ATOM 0 HG11 VAL A 58 -11.768 0.026 1.592 1.00 0.41 H new ATOM 0 HG12 VAL A 58 -13.324 -0.672 2.099 1.00 0.41 H new ATOM 0 HG13 VAL A 58 -12.318 0.206 3.275 1.00 0.41 H new ATOM 0 HG21 VAL A 58 -9.676 -0.950 2.293 1.00 0.34 H new ATOM 0 HG22 VAL A 58 -10.128 -0.806 4.009 1.00 0.34 H new ATOM 0 HG23 VAL A 58 -9.642 -2.384 3.347 1.00 0.34 H new ATOM 873 N SER A 59 -11.752 -4.668 3.171 1.00 0.43 N ATOM 874 CA SER A 59 -11.188 -5.987 3.249 1.00 0.49 C ATOM 875 C SER A 59 -10.394 -6.281 1.971 1.00 0.45 C ATOM 876 O SER A 59 -10.962 -6.416 0.879 1.00 0.56 O ATOM 877 CB SER A 59 -12.312 -7.021 3.463 1.00 0.67 C ATOM 878 OG SER A 59 -11.816 -8.359 3.571 1.00 1.48 O ATOM 0 H SER A 59 -12.145 -4.437 2.259 1.00 0.43 H new ATOM 0 HA SER A 59 -10.505 -6.050 4.096 1.00 0.49 H new ATOM 0 HB2 SER A 59 -12.865 -6.769 4.368 1.00 0.67 H new ATOM 0 HB3 SER A 59 -13.016 -6.964 2.633 1.00 0.67 H new ATOM 0 HG SER A 59 -12.565 -8.976 3.707 1.00 1.48 H new ATOM 884 N ILE A 60 -9.098 -6.338 2.104 1.00 0.39 N ATOM 885 CA ILE A 60 -8.214 -6.623 0.994 1.00 0.43 C ATOM 886 C ILE A 60 -7.786 -8.078 1.045 1.00 0.35 C ATOM 887 O ILE A 60 -7.477 -8.599 2.123 1.00 0.42 O ATOM 888 CB ILE A 60 -6.960 -5.645 0.951 1.00 0.58 C ATOM 889 CG1 ILE A 60 -7.271 -4.352 0.194 1.00 0.75 C ATOM 890 CG2 ILE A 60 -5.718 -6.283 0.363 1.00 0.71 C ATOM 891 CD1 ILE A 60 -8.311 -3.490 0.821 1.00 1.01 C ATOM 0 H ILE A 60 -8.616 -6.188 2.990 1.00 0.39 H new ATOM 0 HA ILE A 60 -8.763 -6.447 0.069 1.00 0.43 H new ATOM 0 HB ILE A 60 -6.751 -5.412 1.995 1.00 0.58 H new ATOM 0 HG12 ILE A 60 -6.351 -3.775 0.098 1.00 0.75 H new ATOM 0 HG13 ILE A 60 -7.593 -4.608 -0.815 1.00 0.75 H new ATOM 0 HG21 ILE A 60 -4.902 -5.560 0.364 1.00 0.71 H new ATOM 0 HG22 ILE A 60 -5.436 -7.150 0.961 1.00 0.71 H new ATOM 0 HG23 ILE A 60 -5.921 -6.599 -0.660 1.00 0.71 H new ATOM 0 HD11 ILE A 60 -8.461 -2.599 0.212 1.00 1.01 H new ATOM 0 HD12 ILE A 60 -9.248 -4.043 0.892 1.00 1.01 H new ATOM 0 HD13 ILE A 60 -7.987 -3.196 1.819 1.00 1.01 H new ATOM 903 N PRO A 61 -7.838 -8.777 -0.101 1.00 0.43 N ATOM 904 CA PRO A 61 -7.397 -10.160 -0.192 1.00 0.50 C ATOM 905 C PRO A 61 -5.900 -10.261 0.067 1.00 0.46 C ATOM 906 O PRO A 61 -5.092 -9.591 -0.605 1.00 0.40 O ATOM 907 CB PRO A 61 -7.720 -10.562 -1.632 1.00 0.63 C ATOM 908 CG PRO A 61 -8.682 -9.540 -2.117 1.00 0.74 C ATOM 909 CD PRO A 61 -8.341 -8.282 -1.390 1.00 0.63 C ATOM 0 HA PRO A 61 -7.882 -10.804 0.542 1.00 0.50 H new ATOM 0 HB2 PRO A 61 -6.820 -10.579 -2.247 1.00 0.63 H new ATOM 0 HB3 PRO A 61 -8.153 -11.561 -1.674 1.00 0.63 H new ATOM 0 HG2 PRO A 61 -8.597 -9.404 -3.195 1.00 0.74 H new ATOM 0 HG3 PRO A 61 -9.709 -9.843 -1.914 1.00 0.74 H new ATOM 0 HD2 PRO A 61 -7.588 -7.699 -1.921 1.00 0.63 H new ATOM 0 HD3 PRO A 61 -9.212 -7.639 -1.264 1.00 0.63 H new ATOM 917 N ASP A 62 -5.564 -11.083 1.039 1.00 0.61 N ATOM 918 CA ASP A 62 -4.197 -11.302 1.524 1.00 0.72 C ATOM 919 C ASP A 62 -3.181 -11.482 0.419 1.00 0.66 C ATOM 920 O ASP A 62 -2.318 -10.633 0.224 1.00 0.67 O ATOM 921 CB ASP A 62 -4.143 -12.534 2.427 1.00 1.04 C ATOM 922 CG ASP A 62 -4.703 -12.331 3.807 1.00 1.22 C ATOM 923 OD1 ASP A 62 -5.944 -12.248 3.971 1.00 1.74 O ATOM 924 OD2 ASP A 62 -3.915 -12.287 4.759 1.00 1.73 O ATOM 0 H ASP A 62 -6.254 -11.643 1.539 1.00 0.61 H new ATOM 0 HA ASP A 62 -3.935 -10.397 2.073 1.00 0.72 H new ATOM 0 HB2 ASP A 62 -4.689 -13.345 1.944 1.00 1.04 H new ATOM 0 HB3 ASP A 62 -3.106 -12.857 2.515 1.00 1.04 H new ATOM 929 N ASP A 63 -3.329 -12.542 -0.361 1.00 0.68 N ATOM 930 CA ASP A 63 -2.315 -12.894 -1.359 1.00 0.73 C ATOM 931 C ASP A 63 -2.221 -11.835 -2.432 1.00 0.63 C ATOM 932 O ASP A 63 -1.141 -11.507 -2.887 1.00 0.78 O ATOM 933 CB ASP A 63 -2.579 -14.270 -1.977 1.00 0.92 C ATOM 934 CG ASP A 63 -1.481 -14.712 -2.938 1.00 1.41 C ATOM 935 OD1 ASP A 63 -0.346 -15.047 -2.467 1.00 1.81 O ATOM 936 OD2 ASP A 63 -1.727 -14.747 -4.165 1.00 2.17 O ATOM 0 H ASP A 63 -4.131 -13.172 -0.328 1.00 0.68 H new ATOM 0 HA ASP A 63 -1.357 -12.945 -0.842 1.00 0.73 H new ATOM 0 HB2 ASP A 63 -2.675 -15.008 -1.180 1.00 0.92 H new ATOM 0 HB3 ASP A 63 -3.531 -14.247 -2.507 1.00 0.92 H new ATOM 941 N VAL A 64 -3.361 -11.254 -2.767 1.00 0.48 N ATOM 942 CA VAL A 64 -3.448 -10.197 -3.778 1.00 0.44 C ATOM 943 C VAL A 64 -2.593 -8.988 -3.381 1.00 0.38 C ATOM 944 O VAL A 64 -1.905 -8.405 -4.222 1.00 0.41 O ATOM 945 CB VAL A 64 -4.921 -9.756 -4.001 1.00 0.50 C ATOM 946 CG1 VAL A 64 -5.017 -8.618 -5.014 1.00 0.57 C ATOM 947 CG2 VAL A 64 -5.746 -10.936 -4.470 1.00 0.58 C ATOM 0 H VAL A 64 -4.258 -11.498 -2.348 1.00 0.48 H new ATOM 0 HA VAL A 64 -3.064 -10.605 -4.713 1.00 0.44 H new ATOM 0 HB VAL A 64 -5.311 -9.392 -3.050 1.00 0.50 H new ATOM 0 HG11 VAL A 64 -6.061 -8.335 -5.145 1.00 0.57 H new ATOM 0 HG12 VAL A 64 -4.451 -7.760 -4.652 1.00 0.57 H new ATOM 0 HG13 VAL A 64 -4.607 -8.946 -5.969 1.00 0.57 H new ATOM 0 HG21 VAL A 64 -6.778 -10.620 -4.624 1.00 0.58 H new ATOM 0 HG22 VAL A 64 -5.338 -11.315 -5.407 1.00 0.58 H new ATOM 0 HG23 VAL A 64 -5.716 -11.723 -3.716 1.00 0.58 H new ATOM 957 N ALA A 65 -2.597 -8.661 -2.094 1.00 0.36 N ATOM 958 CA ALA A 65 -1.826 -7.534 -1.576 1.00 0.36 C ATOM 959 C ALA A 65 -0.326 -7.764 -1.755 1.00 0.38 C ATOM 960 O ALA A 65 0.440 -6.822 -1.898 1.00 0.46 O ATOM 961 CB ALA A 65 -2.148 -7.295 -0.109 1.00 0.42 C ATOM 0 H ALA A 65 -3.130 -9.164 -1.384 1.00 0.36 H new ATOM 0 HA ALA A 65 -2.106 -6.648 -2.146 1.00 0.36 H new ATOM 0 HB1 ALA A 65 -1.564 -6.452 0.259 1.00 0.42 H new ATOM 0 HB2 ALA A 65 -3.210 -7.076 -0.001 1.00 0.42 H new ATOM 0 HB3 ALA A 65 -1.901 -8.186 0.468 1.00 0.42 H new ATOM 967 N GLY A 66 0.072 -9.018 -1.774 1.00 0.39 N ATOM 968 CA GLY A 66 1.462 -9.344 -1.943 1.00 0.46 C ATOM 969 C GLY A 66 1.810 -9.652 -3.385 1.00 0.48 C ATOM 970 O GLY A 66 2.978 -9.840 -3.720 1.00 0.77 O ATOM 0 H GLY A 66 -0.548 -9.822 -1.675 1.00 0.39 H new ATOM 0 HA2 GLY A 66 2.073 -8.511 -1.594 1.00 0.46 H new ATOM 0 HA3 GLY A 66 1.709 -10.204 -1.320 1.00 0.46 H new ATOM 974 N ARG A 67 0.798 -9.685 -4.240 1.00 0.36 N ATOM 975 CA ARG A 67 0.983 -10.005 -5.655 1.00 0.41 C ATOM 976 C ARG A 67 1.059 -8.761 -6.511 1.00 0.37 C ATOM 977 O ARG A 67 1.060 -8.847 -7.744 1.00 0.47 O ATOM 978 CB ARG A 67 -0.137 -10.907 -6.181 1.00 0.55 C ATOM 979 CG ARG A 67 -0.159 -12.338 -5.653 1.00 1.14 C ATOM 980 CD ARG A 67 1.069 -13.143 -6.054 1.00 1.95 C ATOM 981 NE ARG A 67 2.285 -12.788 -5.298 1.00 2.92 N ATOM 982 CZ ARG A 67 3.479 -12.549 -5.848 1.00 4.03 C ATOM 983 NH1 ARG A 67 3.603 -12.499 -7.176 1.00 4.35 N ATOM 984 NH2 ARG A 67 4.547 -12.357 -5.076 1.00 5.04 N ATOM 0 H ARG A 67 -0.169 -9.493 -3.979 1.00 0.36 H new ATOM 0 HA ARG A 67 1.932 -10.537 -5.723 1.00 0.41 H new ATOM 0 HB2 ARG A 67 -1.092 -10.440 -5.942 1.00 0.55 H new ATOM 0 HB3 ARG A 67 -0.063 -10.945 -7.268 1.00 0.55 H new ATOM 0 HG2 ARG A 67 -0.232 -12.316 -4.566 1.00 1.14 H new ATOM 0 HG3 ARG A 67 -1.052 -12.841 -6.023 1.00 1.14 H new ATOM 0 HD2 ARG A 67 0.860 -14.203 -5.911 1.00 1.95 H new ATOM 0 HD3 ARG A 67 1.257 -12.996 -7.117 1.00 1.95 H new ATOM 0 HE ARG A 67 2.209 -12.720 -4.283 1.00 2.92 H new ATOM 0 HH11 ARG A 67 2.787 -12.643 -7.770 1.00 4.35 H new ATOM 0 HH12 ARG A 67 4.514 -12.317 -7.597 1.00 4.35 H new ATOM 0 HH21 ARG A 67 4.455 -12.392 -4.061 1.00 5.04 H new ATOM 0 HH22 ARG A 67 5.457 -12.175 -5.500 1.00 5.04 H new ATOM 998 N VAL A 68 1.101 -7.615 -5.884 1.00 0.37 N ATOM 999 CA VAL A 68 1.224 -6.381 -6.623 1.00 0.38 C ATOM 1000 C VAL A 68 2.689 -6.105 -6.953 1.00 0.42 C ATOM 1001 O VAL A 68 3.586 -6.780 -6.436 1.00 0.75 O ATOM 1002 CB VAL A 68 0.570 -5.160 -5.910 1.00 0.40 C ATOM 1003 CG1 VAL A 68 -0.937 -5.345 -5.798 1.00 0.42 C ATOM 1004 CG2 VAL A 68 1.170 -4.955 -4.529 1.00 0.43 C ATOM 0 H VAL A 68 1.052 -7.507 -4.871 1.00 0.37 H new ATOM 0 HA VAL A 68 0.665 -6.516 -7.549 1.00 0.38 H new ATOM 0 HB VAL A 68 0.771 -4.275 -6.513 1.00 0.40 H new ATOM 0 HG11 VAL A 68 -1.373 -4.481 -5.297 1.00 0.42 H new ATOM 0 HG12 VAL A 68 -1.367 -5.442 -6.795 1.00 0.42 H new ATOM 0 HG13 VAL A 68 -1.151 -6.245 -5.222 1.00 0.42 H new ATOM 0 HG21 VAL A 68 0.698 -4.097 -4.051 1.00 0.43 H new ATOM 0 HG22 VAL A 68 1.002 -5.846 -3.924 1.00 0.43 H new ATOM 0 HG23 VAL A 68 2.241 -4.775 -4.621 1.00 0.43 H new ATOM 1014 N ASP A 69 2.937 -5.126 -7.778 1.00 0.35 N ATOM 1015 CA ASP A 69 4.298 -4.814 -8.190 1.00 0.42 C ATOM 1016 C ASP A 69 4.619 -3.357 -7.955 1.00 0.33 C ATOM 1017 O ASP A 69 5.667 -3.015 -7.391 1.00 0.34 O ATOM 1018 CB ASP A 69 4.487 -5.196 -9.663 1.00 0.62 C ATOM 1019 CG ASP A 69 5.794 -4.735 -10.266 1.00 1.22 C ATOM 1020 OD1 ASP A 69 6.858 -5.093 -9.710 1.00 1.32 O ATOM 1021 OD2 ASP A 69 5.777 -3.963 -11.241 1.00 2.03 O ATOM 0 H ASP A 69 2.221 -4.524 -8.185 1.00 0.35 H new ATOM 0 HA ASP A 69 4.993 -5.396 -7.584 1.00 0.42 H new ATOM 0 HB2 ASP A 69 4.421 -6.280 -9.756 1.00 0.62 H new ATOM 0 HB3 ASP A 69 3.665 -4.776 -10.243 1.00 0.62 H new ATOM 1026 N THR A 70 3.713 -2.507 -8.347 1.00 0.30 N ATOM 1027 CA THR A 70 3.886 -1.090 -8.191 1.00 0.28 C ATOM 1028 C THR A 70 2.902 -0.540 -7.140 1.00 0.26 C ATOM 1029 O THR A 70 1.790 -1.080 -6.989 1.00 0.27 O ATOM 1030 CB THR A 70 3.679 -0.373 -9.555 1.00 0.34 C ATOM 1031 OG1 THR A 70 2.384 -0.697 -10.097 1.00 0.44 O ATOM 1032 CG2 THR A 70 4.741 -0.798 -10.553 1.00 0.35 C ATOM 0 H THR A 70 2.832 -2.777 -8.785 1.00 0.30 H new ATOM 0 HA THR A 70 4.902 -0.898 -7.845 1.00 0.28 H new ATOM 0 HB THR A 70 3.752 0.701 -9.381 1.00 0.34 H new ATOM 0 HG1 THR A 70 2.276 -1.671 -10.127 1.00 0.44 H new ATOM 0 HG21 THR A 70 4.577 -0.284 -11.500 1.00 0.35 H new ATOM 0 HG22 THR A 70 5.727 -0.540 -10.167 1.00 0.35 H new ATOM 0 HG23 THR A 70 4.683 -1.875 -10.710 1.00 0.35 H new ATOM 1040 N PRO A 71 3.293 0.519 -6.366 1.00 0.26 N ATOM 1041 CA PRO A 71 2.411 1.168 -5.380 1.00 0.26 C ATOM 1042 C PRO A 71 1.141 1.684 -6.027 1.00 0.24 C ATOM 1043 O PRO A 71 0.110 1.807 -5.374 1.00 0.25 O ATOM 1044 CB PRO A 71 3.255 2.328 -4.849 1.00 0.30 C ATOM 1045 CG PRO A 71 4.652 1.881 -5.061 1.00 0.32 C ATOM 1046 CD PRO A 71 4.630 1.133 -6.355 1.00 0.29 C ATOM 0 HA PRO A 71 2.085 0.481 -4.599 1.00 0.26 H new ATOM 0 HB2 PRO A 71 3.046 3.253 -5.387 1.00 0.30 H new ATOM 0 HB3 PRO A 71 3.053 2.519 -3.795 1.00 0.30 H new ATOM 0 HG2 PRO A 71 5.335 2.730 -5.108 1.00 0.32 H new ATOM 0 HG3 PRO A 71 4.991 1.244 -4.243 1.00 0.32 H new ATOM 0 HD2 PRO A 71 4.775 1.798 -7.207 1.00 0.29 H new ATOM 0 HD3 PRO A 71 5.418 0.382 -6.399 1.00 0.29 H new ATOM 1054 N ARG A 72 1.237 1.975 -7.325 1.00 0.24 N ATOM 1055 CA ARG A 72 0.084 2.382 -8.140 1.00 0.27 C ATOM 1056 C ARG A 72 -1.046 1.350 -8.007 1.00 0.23 C ATOM 1057 O ARG A 72 -2.197 1.700 -7.771 1.00 0.27 O ATOM 1058 CB ARG A 72 0.500 2.475 -9.615 1.00 0.36 C ATOM 1059 CG ARG A 72 -0.585 2.991 -10.555 1.00 0.53 C ATOM 1060 CD ARG A 72 -0.138 2.913 -12.011 1.00 0.72 C ATOM 1061 NE ARG A 72 1.097 3.677 -12.278 1.00 0.79 N ATOM 1062 CZ ARG A 72 1.946 3.425 -13.296 1.00 1.57 C ATOM 1063 NH1 ARG A 72 1.608 2.559 -14.257 1.00 2.55 N ATOM 1064 NH2 ARG A 72 3.091 4.101 -13.381 1.00 1.67 N ATOM 0 H ARG A 72 2.114 1.936 -7.844 1.00 0.24 H new ATOM 0 HA ARG A 72 -0.266 3.353 -7.791 1.00 0.27 H new ATOM 0 HB2 ARG A 72 1.369 3.129 -9.692 1.00 0.36 H new ATOM 0 HB3 ARG A 72 0.813 1.487 -9.952 1.00 0.36 H new ATOM 0 HG2 ARG A 72 -1.495 2.406 -10.420 1.00 0.53 H new ATOM 0 HG3 ARG A 72 -0.828 4.023 -10.302 1.00 0.53 H new ATOM 0 HD2 ARG A 72 0.022 1.869 -12.281 1.00 0.72 H new ATOM 0 HD3 ARG A 72 -0.936 3.289 -12.651 1.00 0.72 H new ATOM 0 HE ARG A 72 1.324 4.448 -11.650 1.00 0.79 H new ATOM 0 HH11 ARG A 72 0.705 2.086 -14.223 1.00 2.55 H new ATOM 0 HH12 ARG A 72 2.253 2.372 -15.025 1.00 2.55 H new ATOM 0 HH21 ARG A 72 3.321 4.804 -12.679 1.00 1.67 H new ATOM 0 HH22 ARG A 72 3.737 3.915 -14.148 1.00 1.67 H new ATOM 1078 N GLU A 73 -0.678 0.084 -8.098 1.00 0.21 N ATOM 1079 CA GLU A 73 -1.627 -1.018 -8.048 1.00 0.24 C ATOM 1080 C GLU A 73 -2.161 -1.210 -6.651 1.00 0.21 C ATOM 1081 O GLU A 73 -3.338 -1.458 -6.471 1.00 0.24 O ATOM 1082 CB GLU A 73 -0.949 -2.285 -8.491 1.00 0.32 C ATOM 1083 CG GLU A 73 -0.395 -2.216 -9.879 1.00 0.44 C ATOM 1084 CD GLU A 73 0.450 -3.394 -10.179 1.00 1.27 C ATOM 1085 OE1 GLU A 73 -0.086 -4.415 -10.649 1.00 1.49 O ATOM 1086 OE2 GLU A 73 1.667 -3.328 -9.935 1.00 2.08 O ATOM 0 H GLU A 73 0.292 -0.211 -8.209 1.00 0.21 H new ATOM 0 HA GLU A 73 -2.459 -0.782 -8.712 1.00 0.24 H new ATOM 0 HB2 GLU A 73 -0.140 -2.516 -7.797 1.00 0.32 H new ATOM 0 HB3 GLU A 73 -1.662 -3.107 -8.434 1.00 0.32 H new ATOM 0 HG2 GLU A 73 -1.213 -2.160 -10.597 1.00 0.44 H new ATOM 0 HG3 GLU A 73 0.193 -1.305 -9.994 1.00 0.44 H new ATOM 1093 N LEU A 74 -1.282 -1.095 -5.667 1.00 0.19 N ATOM 1094 CA LEU A 74 -1.659 -1.262 -4.263 1.00 0.21 C ATOM 1095 C LEU A 74 -2.673 -0.167 -3.891 1.00 0.19 C ATOM 1096 O LEU A 74 -3.677 -0.423 -3.207 1.00 0.20 O ATOM 1097 CB LEU A 74 -0.376 -1.210 -3.376 1.00 0.25 C ATOM 1098 CG LEU A 74 -0.463 -1.668 -1.886 1.00 0.33 C ATOM 1099 CD1 LEU A 74 -1.263 -0.710 -1.011 1.00 1.07 C ATOM 1100 CD2 LEU A 74 -1.029 -3.081 -1.788 1.00 0.88 C ATOM 0 H LEU A 74 -0.294 -0.885 -5.812 1.00 0.19 H new ATOM 0 HA LEU A 74 -2.132 -2.229 -4.095 1.00 0.21 H new ATOM 0 HB2 LEU A 74 0.385 -1.820 -3.863 1.00 0.25 H new ATOM 0 HB3 LEU A 74 -0.013 -0.182 -3.383 1.00 0.25 H new ATOM 0 HG LEU A 74 0.557 -1.663 -1.502 1.00 0.33 H new ATOM 0 HD11 LEU A 74 -1.286 -1.085 0.012 1.00 1.07 H new ATOM 0 HD12 LEU A 74 -0.795 0.274 -1.027 1.00 1.07 H new ATOM 0 HD13 LEU A 74 -2.281 -0.633 -1.392 1.00 1.07 H new ATOM 0 HD21 LEU A 74 -1.081 -3.380 -0.741 1.00 0.88 H new ATOM 0 HD22 LEU A 74 -2.029 -3.103 -2.222 1.00 0.88 H new ATOM 0 HD23 LEU A 74 -0.382 -3.770 -2.331 1.00 0.88 H new ATOM 1112 N LEU A 75 -2.416 1.033 -4.385 1.00 0.19 N ATOM 1113 CA LEU A 75 -3.293 2.161 -4.186 1.00 0.21 C ATOM 1114 C LEU A 75 -4.633 1.887 -4.845 1.00 0.20 C ATOM 1115 O LEU A 75 -5.679 1.944 -4.188 1.00 0.24 O ATOM 1116 CB LEU A 75 -2.667 3.425 -4.784 1.00 0.24 C ATOM 1117 CG LEU A 75 -3.443 4.728 -4.587 1.00 0.29 C ATOM 1118 CD1 LEU A 75 -3.625 5.016 -3.115 1.00 0.32 C ATOM 1119 CD2 LEU A 75 -2.727 5.881 -5.262 1.00 0.37 C ATOM 0 H LEU A 75 -1.586 1.247 -4.938 1.00 0.19 H new ATOM 0 HA LEU A 75 -3.442 2.314 -3.117 1.00 0.21 H new ATOM 0 HB2 LEU A 75 -1.674 3.551 -4.353 1.00 0.24 H new ATOM 0 HB3 LEU A 75 -2.533 3.266 -5.854 1.00 0.24 H new ATOM 0 HG LEU A 75 -4.426 4.614 -5.045 1.00 0.29 H new ATOM 0 HD11 LEU A 75 -4.179 5.947 -2.992 1.00 0.32 H new ATOM 0 HD12 LEU A 75 -4.179 4.200 -2.650 1.00 0.32 H new ATOM 0 HD13 LEU A 75 -2.649 5.109 -2.639 1.00 0.32 H new ATOM 0 HD21 LEU A 75 -3.294 6.800 -5.111 1.00 0.37 H new ATOM 0 HD22 LEU A 75 -1.732 5.994 -4.831 1.00 0.37 H new ATOM 0 HD23 LEU A 75 -2.639 5.680 -6.330 1.00 0.37 H new ATOM 1131 N ASP A 76 -4.584 1.535 -6.126 1.00 0.21 N ATOM 1132 CA ASP A 76 -5.782 1.251 -6.924 1.00 0.25 C ATOM 1133 C ASP A 76 -6.605 0.123 -6.306 1.00 0.23 C ATOM 1134 O ASP A 76 -7.829 0.175 -6.300 1.00 0.25 O ATOM 1135 CB ASP A 76 -5.402 0.902 -8.371 1.00 0.34 C ATOM 1136 CG ASP A 76 -6.605 0.729 -9.278 1.00 0.65 C ATOM 1137 OD1 ASP A 76 -7.105 1.743 -9.822 1.00 0.72 O ATOM 1138 OD2 ASP A 76 -7.055 -0.418 -9.494 1.00 1.07 O ATOM 0 H ASP A 76 -3.712 1.437 -6.646 1.00 0.21 H new ATOM 0 HA ASP A 76 -6.395 2.152 -6.932 1.00 0.25 H new ATOM 0 HB2 ASP A 76 -4.763 1.688 -8.772 1.00 0.34 H new ATOM 0 HB3 ASP A 76 -4.817 -0.018 -8.375 1.00 0.34 H new ATOM 1143 N LEU A 77 -5.922 -0.877 -5.766 1.00 0.21 N ATOM 1144 CA LEU A 77 -6.553 -2.007 -5.087 1.00 0.23 C ATOM 1145 C LEU A 77 -7.435 -1.531 -3.935 1.00 0.26 C ATOM 1146 O LEU A 77 -8.641 -1.801 -3.909 1.00 0.31 O ATOM 1147 CB LEU A 77 -5.480 -2.976 -4.555 1.00 0.23 C ATOM 1148 CG LEU A 77 -5.978 -4.209 -3.787 1.00 0.30 C ATOM 1149 CD1 LEU A 77 -6.832 -5.101 -4.678 1.00 0.37 C ATOM 1150 CD2 LEU A 77 -4.799 -4.987 -3.219 1.00 0.32 C ATOM 0 H LEU A 77 -4.904 -0.930 -5.786 1.00 0.21 H new ATOM 0 HA LEU A 77 -7.181 -2.527 -5.811 1.00 0.23 H new ATOM 0 HB2 LEU A 77 -4.885 -3.320 -5.401 1.00 0.23 H new ATOM 0 HB3 LEU A 77 -4.811 -2.416 -3.901 1.00 0.23 H new ATOM 0 HG LEU A 77 -6.602 -3.868 -2.961 1.00 0.30 H new ATOM 0 HD11 LEU A 77 -7.171 -5.966 -4.109 1.00 0.37 H new ATOM 0 HD12 LEU A 77 -7.696 -4.540 -5.034 1.00 0.37 H new ATOM 0 HD13 LEU A 77 -6.241 -5.436 -5.530 1.00 0.37 H new ATOM 0 HD21 LEU A 77 -5.166 -5.859 -2.677 1.00 0.32 H new ATOM 0 HD22 LEU A 77 -4.151 -5.312 -4.033 1.00 0.32 H new ATOM 0 HD23 LEU A 77 -4.235 -4.348 -2.540 1.00 0.32 H new ATOM 1162 N ILE A 78 -6.850 -0.788 -3.006 1.00 0.26 N ATOM 1163 CA ILE A 78 -7.608 -0.327 -1.860 1.00 0.29 C ATOM 1164 C ILE A 78 -8.602 0.767 -2.273 1.00 0.29 C ATOM 1165 O ILE A 78 -9.707 0.841 -1.746 1.00 0.37 O ATOM 1166 CB ILE A 78 -6.707 0.126 -0.671 1.00 0.31 C ATOM 1167 CG1 ILE A 78 -5.767 -1.028 -0.262 1.00 0.31 C ATOM 1168 CG2 ILE A 78 -7.568 0.566 0.525 1.00 0.35 C ATOM 1169 CD1 ILE A 78 -4.902 -0.747 0.953 1.00 0.34 C ATOM 0 H ILE A 78 -5.872 -0.498 -3.024 1.00 0.26 H new ATOM 0 HA ILE A 78 -8.173 -1.182 -1.489 1.00 0.29 H new ATOM 0 HB ILE A 78 -6.107 0.979 -0.989 1.00 0.31 H new ATOM 0 HG12 ILE A 78 -6.369 -1.915 -0.064 1.00 0.31 H new ATOM 0 HG13 ILE A 78 -5.118 -1.265 -1.105 1.00 0.31 H new ATOM 0 HG21 ILE A 78 -6.920 0.878 1.344 1.00 0.35 H new ATOM 0 HG22 ILE A 78 -8.205 1.399 0.228 1.00 0.35 H new ATOM 0 HG23 ILE A 78 -8.190 -0.267 0.852 1.00 0.35 H new ATOM 0 HD11 ILE A 78 -4.277 -1.615 1.163 1.00 0.34 H new ATOM 0 HD12 ILE A 78 -4.269 0.118 0.756 1.00 0.34 H new ATOM 0 HD13 ILE A 78 -5.539 -0.542 1.814 1.00 0.34 H new ATOM 1181 N ASN A 79 -8.233 1.571 -3.274 1.00 0.27 N ATOM 1182 CA ASN A 79 -9.148 2.598 -3.804 1.00 0.32 C ATOM 1183 C ASN A 79 -10.351 1.953 -4.419 1.00 0.31 C ATOM 1184 O ASN A 79 -11.431 2.463 -4.313 1.00 0.37 O ATOM 1185 CB ASN A 79 -8.494 3.536 -4.839 1.00 0.44 C ATOM 1186 CG ASN A 79 -7.640 4.646 -4.243 1.00 0.71 C ATOM 1187 OD1 ASN A 79 -7.526 5.716 -4.813 1.00 1.53 O ATOM 1188 ND2 ASN A 79 -7.031 4.414 -3.121 1.00 0.89 N ATOM 0 H ASN A 79 -7.322 1.536 -3.731 1.00 0.27 H new ATOM 0 HA ASN A 79 -9.433 3.212 -2.950 1.00 0.32 H new ATOM 0 HB2 ASN A 79 -7.874 2.940 -5.509 1.00 0.44 H new ATOM 0 HB3 ASN A 79 -9.278 3.987 -5.447 1.00 0.44 H new ATOM 0 HD21 ASN A 79 -6.444 5.135 -2.701 1.00 0.89 H new ATOM 0 HD22 ASN A 79 -7.139 3.511 -2.659 1.00 0.89 H new ATOM 1195 N GLY A 80 -10.148 0.804 -5.029 1.00 0.32 N ATOM 1196 CA GLY A 80 -11.235 0.057 -5.629 1.00 0.39 C ATOM 1197 C GLY A 80 -12.225 -0.409 -4.592 1.00 0.42 C ATOM 1198 O GLY A 80 -13.436 -0.305 -4.782 1.00 0.47 O ATOM 0 H GLY A 80 -9.233 0.364 -5.123 1.00 0.32 H new ATOM 0 HA2 GLY A 80 -11.744 0.680 -6.364 1.00 0.39 H new ATOM 0 HA3 GLY A 80 -10.834 -0.804 -6.164 1.00 0.39 H new ATOM 1202 N ALA A 81 -11.705 -0.883 -3.473 1.00 0.44 N ATOM 1203 CA ALA A 81 -12.529 -1.326 -2.352 1.00 0.51 C ATOM 1204 C ALA A 81 -13.289 -0.141 -1.743 1.00 0.52 C ATOM 1205 O ALA A 81 -14.369 -0.293 -1.178 1.00 0.65 O ATOM 1206 CB ALA A 81 -11.663 -2.005 -1.301 1.00 0.56 C ATOM 0 H ALA A 81 -10.702 -0.973 -3.312 1.00 0.44 H new ATOM 0 HA ALA A 81 -13.260 -2.047 -2.718 1.00 0.51 H new ATOM 0 HB1 ALA A 81 -12.288 -2.331 -0.470 1.00 0.56 H new ATOM 0 HB2 ALA A 81 -11.166 -2.869 -1.742 1.00 0.56 H new ATOM 0 HB3 ALA A 81 -10.914 -1.302 -0.937 1.00 0.56 H new ATOM 1212 N LEU A 82 -12.717 1.030 -1.875 1.00 0.46 N ATOM 1213 CA LEU A 82 -13.325 2.261 -1.400 1.00 0.54 C ATOM 1214 C LEU A 82 -14.308 2.816 -2.438 1.00 0.62 C ATOM 1215 O LEU A 82 -15.290 3.460 -2.095 1.00 0.84 O ATOM 1216 CB LEU A 82 -12.231 3.287 -1.090 1.00 0.55 C ATOM 1217 CG LEU A 82 -11.289 2.920 0.058 1.00 0.58 C ATOM 1218 CD1 LEU A 82 -10.107 3.871 0.110 1.00 1.24 C ATOM 1219 CD2 LEU A 82 -12.040 2.950 1.375 1.00 1.03 C ATOM 0 H LEU A 82 -11.808 1.163 -2.318 1.00 0.46 H new ATOM 0 HA LEU A 82 -13.884 2.051 -0.488 1.00 0.54 H new ATOM 0 HB2 LEU A 82 -11.636 3.440 -1.990 1.00 0.55 H new ATOM 0 HB3 LEU A 82 -12.706 4.240 -0.856 1.00 0.55 H new ATOM 0 HG LEU A 82 -10.911 1.912 -0.115 1.00 0.58 H new ATOM 0 HD11 LEU A 82 -9.451 3.591 0.934 1.00 1.24 H new ATOM 0 HD12 LEU A 82 -9.555 3.817 -0.828 1.00 1.24 H new ATOM 0 HD13 LEU A 82 -10.466 4.889 0.262 1.00 1.24 H new ATOM 0 HD21 LEU A 82 -11.362 2.687 2.187 1.00 1.03 H new ATOM 0 HD22 LEU A 82 -12.438 3.950 1.544 1.00 1.03 H new ATOM 0 HD23 LEU A 82 -12.861 2.234 1.342 1.00 1.03 H new ATOM 1231 N ALA A 83 -14.054 2.516 -3.700 1.00 0.53 N ATOM 1232 CA ALA A 83 -14.878 2.988 -4.813 1.00 0.66 C ATOM 1233 C ALA A 83 -16.228 2.295 -4.840 1.00 0.86 C ATOM 1234 O ALA A 83 -17.176 2.786 -5.446 1.00 1.05 O ATOM 1235 CB ALA A 83 -14.154 2.794 -6.138 1.00 0.64 C ATOM 0 H ALA A 83 -13.267 1.935 -3.989 1.00 0.53 H new ATOM 0 HA ALA A 83 -15.053 4.053 -4.663 1.00 0.66 H new ATOM 0 HB1 ALA A 83 -14.784 3.151 -6.953 1.00 0.64 H new ATOM 0 HB2 ALA A 83 -13.220 3.356 -6.128 1.00 0.64 H new ATOM 0 HB3 ALA A 83 -13.939 1.735 -6.283 1.00 0.64 H new ATOM 1241 N GLU A 84 -16.303 1.150 -4.204 1.00 0.92 N ATOM 1242 CA GLU A 84 -17.556 0.428 -4.090 1.00 1.18 C ATOM 1243 C GLU A 84 -18.228 0.741 -2.751 1.00 1.28 C ATOM 1244 O GLU A 84 -19.271 0.185 -2.418 1.00 1.63 O ATOM 1245 CB GLU A 84 -17.342 -1.080 -4.257 1.00 1.30 C ATOM 1246 CG GLU A 84 -16.324 -1.674 -3.306 1.00 1.61 C ATOM 1247 CD GLU A 84 -16.218 -3.163 -3.435 1.00 2.08 C ATOM 1248 OE1 GLU A 84 -15.668 -3.651 -4.436 1.00 2.66 O ATOM 1249 OE2 GLU A 84 -16.698 -3.879 -2.542 1.00 2.42 O ATOM 0 H GLU A 84 -15.509 0.693 -3.754 1.00 0.92 H new ATOM 0 HA GLU A 84 -18.215 0.757 -4.893 1.00 1.18 H new ATOM 0 HB2 GLU A 84 -18.295 -1.588 -4.114 1.00 1.30 H new ATOM 0 HB3 GLU A 84 -17.025 -1.279 -5.281 1.00 1.30 H new ATOM 0 HG2 GLU A 84 -15.349 -1.226 -3.497 1.00 1.61 H new ATOM 0 HG3 GLU A 84 -16.597 -1.420 -2.282 1.00 1.61 H new ATOM 1256 N ALA A 85 -17.632 1.647 -2.006 1.00 1.13 N ATOM 1257 CA ALA A 85 -18.154 2.050 -0.729 1.00 1.33 C ATOM 1258 C ALA A 85 -18.712 3.458 -0.846 1.00 1.71 C ATOM 1259 O ALA A 85 -18.587 4.095 -1.909 1.00 2.30 O ATOM 1260 CB ALA A 85 -17.066 1.985 0.339 1.00 1.30 C ATOM 0 H ALA A 85 -16.770 2.123 -2.274 1.00 1.13 H new ATOM 0 HA ALA A 85 -18.952 1.370 -0.430 1.00 1.33 H new ATOM 0 HB1 ALA A 85 -17.480 2.294 1.299 1.00 1.30 H new ATOM 0 HB2 ALA A 85 -16.692 0.964 0.416 1.00 1.30 H new ATOM 0 HB3 ALA A 85 -16.248 2.651 0.066 1.00 1.30 H new ATOM 1266 N ALA A 86 -19.351 3.923 0.193 1.00 2.12 N ATOM 1267 CA ALA A 86 -19.912 5.250 0.216 1.00 2.78 C ATOM 1268 C ALA A 86 -19.722 5.833 1.595 1.00 3.16 C ATOM 1269 O ALA A 86 -20.575 5.616 2.475 1.00 3.59 O ATOM 1270 CB ALA A 86 -21.390 5.217 -0.167 1.00 3.57 C ATOM 1271 OXT ALA A 86 -18.678 6.460 1.845 1.00 3.56 O ATOM 0 H ALA A 86 -19.499 3.392 1.051 1.00 2.12 H new ATOM 0 HA ALA A 86 -19.401 5.878 -0.514 1.00 2.78 H new ATOM 0 HB1 ALA A 86 -21.795 6.229 -0.144 1.00 3.57 H new ATOM 0 HB2 ALA A 86 -21.497 4.807 -1.171 1.00 3.57 H new ATOM 0 HB3 ALA A 86 -21.935 4.592 0.540 1.00 3.57 H new