USER MOD reduce.3.24.130724 H: found=0, std=0, add=358, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 359 hydrogens (7 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 NoAdj-H: A 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Single : A 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot 180:sc= -0.617 USER MOD Single : A 15 ASN : amide:sc= -0.0731 K(o=-0.073,f=-1.8!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 180:sc= 0.108 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= -1.98 K(o=-2,f=-0.97) USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=0.054) USER MOD Single : A 39 SER OG : rot 139:sc= -1.64! USER MOD Single : A 47 SER OG : rot 21:sc= 0.514 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -13.348 6.742 -1.733 1.00 5.70 N HETATM 2 CA PCA A 1 -12.921 5.352 -1.979 1.00 5.13 C HETATM 3 CB PCA A 1 -13.953 4.404 -1.357 1.00 5.02 C HETATM 4 CG PCA A 1 -14.843 5.304 -0.555 1.00 5.64 C HETATM 5 CD PCA A 1 -14.373 6.702 -0.907 1.00 5.99 C HETATM 6 OE PCA A 1 -14.724 7.673 -0.229 1.00 6.64 O HETATM 7 C PCA A 1 -12.794 5.085 -3.473 1.00 5.46 C HETATM 8 O PCA A 1 -13.793 5.072 -4.188 1.00 5.99 O HETATM 0 H2 PCA A 1 -13.429 6.904 -0.709 1.00 5.70 H new HETATM 0 HA PCA A 1 -11.944 5.187 -1.525 1.00 5.13 H new HETATM 0 HB2 PCA A 1 -14.514 3.869 -2.123 1.00 5.02 H new HETATM 0 HB3 PCA A 1 -13.475 3.653 -0.728 1.00 5.02 H new HETATM 0 HG2 PCA A 1 -15.892 5.160 -0.813 1.00 5.64 H new HETATM 0 HG3 PCA A 1 -14.748 5.109 0.513 1.00 5.64 H new ATOM 16 N PRO A 2 -11.566 4.845 -3.970 1.00 5.46 N ATOM 17 CA PRO A 2 -11.322 4.589 -5.388 1.00 6.08 C ATOM 18 C PRO A 2 -11.688 3.159 -5.742 1.00 6.14 C ATOM 19 O PRO A 2 -11.773 2.781 -6.910 1.00 6.85 O ATOM 20 CB PRO A 2 -9.809 4.811 -5.554 1.00 6.33 C ATOM 21 CG PRO A 2 -9.289 5.188 -4.199 1.00 5.89 C ATOM 22 CD PRO A 2 -10.324 4.755 -3.202 1.00 5.23 C ATOM 0 HA PRO A 2 -11.916 5.232 -6.038 1.00 6.08 H new ATOM 0 HB2 PRO A 2 -9.321 3.908 -5.920 1.00 6.33 H new ATOM 0 HB3 PRO A 2 -9.609 5.599 -6.281 1.00 6.33 H new ATOM 0 HG2 PRO A 2 -8.334 4.700 -4.002 1.00 5.89 H new ATOM 0 HG3 PRO A 2 -9.117 6.263 -4.136 1.00 5.89 H new ATOM 0 HD2 PRO A 2 -10.142 3.742 -2.843 1.00 5.23 H new ATOM 0 HD3 PRO A 2 -10.341 5.405 -2.327 1.00 5.23 H new ATOM 30 N PHE A 3 -11.899 2.383 -4.698 1.00 5.51 N ATOM 31 CA PHE A 3 -12.288 0.998 -4.805 1.00 5.56 C ATOM 32 C PHE A 3 -13.168 0.686 -3.602 1.00 5.09 C ATOM 33 O PHE A 3 -13.224 1.486 -2.664 1.00 4.70 O ATOM 34 CB PHE A 3 -11.047 0.091 -4.824 1.00 5.47 C ATOM 35 CG PHE A 3 -10.529 -0.233 -3.455 1.00 4.67 C ATOM 36 CD1 PHE A 3 -10.601 -1.522 -2.955 1.00 4.43 C ATOM 37 CD2 PHE A 3 -9.939 0.751 -2.681 1.00 4.34 C ATOM 38 CE1 PHE A 3 -10.088 -1.822 -1.712 1.00 3.85 C ATOM 39 CE2 PHE A 3 -9.433 0.457 -1.435 1.00 3.86 C ATOM 40 CZ PHE A 3 -9.640 -0.829 -0.900 1.00 3.59 C ATOM 0 H PHE A 3 -11.802 2.707 -3.736 1.00 5.51 H new ATOM 0 HA PHE A 3 -12.831 0.818 -5.733 1.00 5.56 H new ATOM 0 HB2 PHE A 3 -11.291 -0.837 -5.342 1.00 5.47 H new ATOM 0 HB3 PHE A 3 -10.258 0.578 -5.398 1.00 5.47 H new ATOM 0 HD1 PHE A 3 -11.064 -2.300 -3.545 1.00 4.43 H new ATOM 0 HD2 PHE A 3 -9.875 1.761 -3.059 1.00 4.34 H new ATOM 0 HE1 PHE A 3 -10.042 -2.849 -1.382 1.00 3.85 H new ATOM 0 HE2 PHE A 3 -8.885 1.202 -0.876 1.00 3.86 H new ATOM 0 HZ PHE A 3 -9.445 -1.024 0.144 1.00 3.59 H new ATOM 50 N ILE A 4 -13.866 -0.435 -3.622 1.00 5.38 N ATOM 51 CA ILE A 4 -14.700 -0.813 -2.491 1.00 5.21 C ATOM 52 C ILE A 4 -13.857 -1.481 -1.391 1.00 4.49 C ATOM 53 O ILE A 4 -13.330 -2.577 -1.591 1.00 4.63 O ATOM 54 CB ILE A 4 -15.872 -1.738 -2.926 1.00 6.15 C ATOM 55 CG1 ILE A 4 -16.714 -2.156 -1.717 1.00 6.46 C ATOM 56 CG2 ILE A 4 -15.372 -2.963 -3.679 1.00 6.56 C ATOM 57 CD1 ILE A 4 -17.464 -1.010 -1.074 1.00 6.59 C ATOM 0 H ILE A 4 -13.874 -1.095 -4.400 1.00 5.38 H new ATOM 0 HA ILE A 4 -15.136 0.100 -2.085 1.00 5.21 H new ATOM 0 HB ILE A 4 -16.503 -1.166 -3.607 1.00 6.15 H new ATOM 0 HG12 ILE A 4 -17.429 -2.917 -2.029 1.00 6.46 H new ATOM 0 HG13 ILE A 4 -16.063 -2.616 -0.973 1.00 6.46 H new ATOM 0 HG21 ILE A 4 -16.220 -3.585 -3.966 1.00 6.56 H new ATOM 0 HG22 ILE A 4 -14.835 -2.646 -4.573 1.00 6.56 H new ATOM 0 HG23 ILE A 4 -14.703 -3.536 -3.038 1.00 6.56 H new ATOM 0 HD11 ILE A 4 -18.038 -1.382 -0.225 1.00 6.59 H new ATOM 0 HD12 ILE A 4 -16.754 -0.258 -0.731 1.00 6.59 H new ATOM 0 HD13 ILE A 4 -18.141 -0.564 -1.802 1.00 6.59 H new ATOM 69 N PRO A 5 -13.679 -0.794 -0.229 1.00 3.89 N ATOM 70 CA PRO A 5 -12.889 -1.278 0.909 1.00 3.34 C ATOM 71 C PRO A 5 -12.979 -2.781 1.149 1.00 3.70 C ATOM 72 O PRO A 5 -14.015 -3.310 1.566 1.00 4.30 O ATOM 73 CB PRO A 5 -13.474 -0.513 2.109 1.00 3.41 C ATOM 74 CG PRO A 5 -14.485 0.438 1.547 1.00 3.97 C ATOM 75 CD PRO A 5 -14.197 0.541 0.079 1.00 3.99 C ATOM 0 HA PRO A 5 -11.827 -1.106 0.733 1.00 3.34 H new ATOM 0 HB2 PRO A 5 -13.937 -1.198 2.819 1.00 3.41 H new ATOM 0 HB3 PRO A 5 -12.692 0.023 2.647 1.00 3.41 H new ATOM 0 HG2 PRO A 5 -15.498 0.075 1.720 1.00 3.97 H new ATOM 0 HG3 PRO A 5 -14.410 1.414 2.027 1.00 3.97 H new ATOM 0 HD2 PRO A 5 -15.093 0.773 -0.496 1.00 3.99 H new ATOM 0 HD3 PRO A 5 -13.468 1.321 -0.139 1.00 3.99 H new ATOM 83 N ARG A 6 -11.876 -3.453 0.872 1.00 3.62 N ATOM 84 CA ARG A 6 -11.729 -4.872 1.140 1.00 4.03 C ATOM 85 C ARG A 6 -10.923 -5.078 2.416 1.00 3.50 C ATOM 86 O ARG A 6 -10.410 -4.112 2.981 1.00 2.92 O ATOM 87 CB ARG A 6 -11.000 -5.549 -0.019 1.00 4.53 C ATOM 88 CG ARG A 6 -11.882 -5.955 -1.184 1.00 5.20 C ATOM 89 CD ARG A 6 -11.082 -6.737 -2.218 1.00 5.63 C ATOM 90 NE ARG A 6 -10.416 -7.907 -1.632 1.00 5.97 N ATOM 91 CZ ARG A 6 -9.152 -7.907 -1.195 1.00 6.47 C ATOM 92 NH1 ARG A 6 -8.400 -6.827 -1.336 1.00 6.66 N ATOM 93 NH2 ARG A 6 -8.636 -8.992 -0.633 1.00 7.04 N ATOM 0 H ARG A 6 -11.051 -3.026 0.451 1.00 3.62 H new ATOM 0 HA ARG A 6 -12.721 -5.309 1.256 1.00 4.03 H new ATOM 0 HB2 ARG A 6 -10.228 -4.873 -0.386 1.00 4.53 H new ATOM 0 HB3 ARG A 6 -10.493 -6.437 0.360 1.00 4.53 H new ATOM 0 HG2 ARG A 6 -12.712 -6.563 -0.824 1.00 5.20 H new ATOM 0 HG3 ARG A 6 -12.314 -5.067 -1.646 1.00 5.20 H new ATOM 0 HD2 ARG A 6 -11.746 -7.062 -3.019 1.00 5.63 H new ATOM 0 HD3 ARG A 6 -10.335 -6.083 -2.668 1.00 5.63 H new ATOM 0 HE ARG A 6 -10.950 -8.773 -1.553 1.00 5.97 H new ATOM 0 HH11 ARG A 6 -8.784 -5.992 -1.779 1.00 6.66 H new ATOM 0 HH12 ARG A 6 -7.436 -6.829 -1.002 1.00 6.66 H new ATOM 0 HH21 ARG A 6 -9.204 -9.833 -0.532 1.00 7.04 H new ATOM 0 HH22 ARG A 6 -7.671 -8.985 -0.302 1.00 7.04 H new ATOM 107 N PRO A 7 -10.809 -6.328 2.897 1.00 3.92 N ATOM 108 CA PRO A 7 -9.873 -6.668 3.971 1.00 3.63 C ATOM 109 C PRO A 7 -8.448 -6.244 3.628 1.00 3.02 C ATOM 110 O PRO A 7 -8.030 -6.294 2.469 1.00 3.30 O ATOM 111 CB PRO A 7 -9.972 -8.192 4.059 1.00 4.43 C ATOM 112 CG PRO A 7 -11.330 -8.510 3.548 1.00 5.21 C ATOM 113 CD PRO A 7 -11.604 -7.499 2.471 1.00 4.91 C ATOM 0 HA PRO A 7 -10.112 -6.163 4.907 1.00 3.63 H new ATOM 0 HB2 PRO A 7 -9.200 -8.675 3.460 1.00 4.43 H new ATOM 0 HB3 PRO A 7 -9.843 -8.539 5.084 1.00 4.43 H new ATOM 0 HG2 PRO A 7 -11.372 -9.525 3.153 1.00 5.21 H new ATOM 0 HG3 PRO A 7 -12.073 -8.447 4.343 1.00 5.21 H new ATOM 0 HD2 PRO A 7 -11.294 -7.861 1.491 1.00 4.91 H new ATOM 0 HD3 PRO A 7 -12.666 -7.262 2.402 1.00 4.91 H new ATOM 121 N ILE A 8 -7.722 -5.798 4.637 1.00 2.69 N ATOM 122 CA ILE A 8 -6.345 -5.358 4.467 1.00 2.58 C ATOM 123 C ILE A 8 -5.469 -6.507 3.967 1.00 2.13 C ATOM 124 O ILE A 8 -5.482 -7.601 4.534 1.00 2.28 O ATOM 125 CB ILE A 8 -5.767 -4.790 5.790 1.00 3.30 C ATOM 126 CG1 ILE A 8 -6.410 -3.441 6.148 1.00 3.82 C ATOM 127 CG2 ILE A 8 -4.254 -4.637 5.704 1.00 3.86 C ATOM 128 CD1 ILE A 8 -7.849 -3.533 6.613 1.00 4.18 C ATOM 0 H ILE A 8 -8.067 -5.730 5.595 1.00 2.69 H new ATOM 0 HA ILE A 8 -6.344 -4.562 3.723 1.00 2.58 H new ATOM 0 HB ILE A 8 -6.003 -5.504 6.579 1.00 3.30 H new ATOM 0 HG12 ILE A 8 -5.818 -2.968 6.931 1.00 3.82 H new ATOM 0 HG13 ILE A 8 -6.365 -2.789 5.276 1.00 3.82 H new ATOM 0 HG21 ILE A 8 -3.875 -4.237 6.644 1.00 3.86 H new ATOM 0 HG22 ILE A 8 -3.800 -5.610 5.514 1.00 3.86 H new ATOM 0 HG23 ILE A 8 -4.003 -3.955 4.892 1.00 3.86 H new ATOM 0 HD11 ILE A 8 -8.221 -2.535 6.844 1.00 4.18 H new ATOM 0 HD12 ILE A 8 -8.459 -3.974 5.825 1.00 4.18 H new ATOM 0 HD13 ILE A 8 -7.904 -4.156 7.506 1.00 4.18 H new ATOM 140 N ASP A 9 -4.725 -6.254 2.897 1.00 2.04 N ATOM 141 CA ASP A 9 -3.852 -7.264 2.310 1.00 1.78 C ATOM 142 C ASP A 9 -2.401 -6.899 2.552 1.00 1.48 C ATOM 143 O ASP A 9 -2.084 -5.774 2.936 1.00 1.71 O ATOM 144 CB ASP A 9 -4.070 -7.401 0.796 1.00 2.14 C ATOM 145 CG ASP A 9 -5.514 -7.643 0.409 1.00 2.77 C ATOM 146 OD1 ASP A 9 -6.198 -6.666 0.054 1.00 3.25 O ATOM 147 OD2 ASP A 9 -5.966 -8.810 0.439 1.00 3.14 O ATOM 0 H ASP A 9 -4.709 -5.354 2.416 1.00 2.04 H new ATOM 0 HA ASP A 9 -4.096 -8.214 2.787 1.00 1.78 H new ATOM 0 HB2 ASP A 9 -3.718 -6.495 0.304 1.00 2.14 H new ATOM 0 HB3 ASP A 9 -3.460 -8.224 0.423 1.00 2.14 H new ATOM 152 N THR A 10 -1.532 -7.868 2.354 1.00 1.31 N ATOM 153 CA THR A 10 -0.101 -7.642 2.369 1.00 1.13 C ATOM 154 C THR A 10 0.381 -7.277 0.967 1.00 0.97 C ATOM 155 O THR A 10 -0.439 -7.105 0.060 1.00 1.16 O ATOM 156 CB THR A 10 0.660 -8.874 2.893 1.00 1.34 C ATOM 157 OG1 THR A 10 0.359 -10.022 2.093 1.00 1.57 O ATOM 158 CG2 THR A 10 0.290 -9.153 4.339 1.00 1.72 C ATOM 0 H THR A 10 -1.798 -8.837 2.178 1.00 1.31 H new ATOM 0 HA THR A 10 0.104 -6.814 3.048 1.00 1.13 H new ATOM 0 HB THR A 10 1.728 -8.665 2.833 1.00 1.34 H new ATOM 0 HG1 THR A 10 0.850 -10.798 2.436 1.00 1.57 H new ATOM 0 HG21 THR A 10 0.837 -10.027 4.692 1.00 1.72 H new ATOM 0 HG22 THR A 10 0.548 -8.290 4.953 1.00 1.72 H new ATOM 0 HG23 THR A 10 -0.781 -9.342 4.410 1.00 1.72 H new ATOM 166 N CYS A 11 1.691 -7.131 0.795 1.00 0.87 N ATOM 167 CA CYS A 11 2.296 -6.817 -0.511 1.00 0.81 C ATOM 168 C CYS A 11 1.896 -7.841 -1.598 1.00 0.91 C ATOM 169 O CYS A 11 2.306 -7.723 -2.754 1.00 1.04 O ATOM 170 CB CYS A 11 3.825 -6.770 -0.358 1.00 0.89 C ATOM 171 SG CYS A 11 4.742 -6.123 -1.800 1.00 1.00 S ATOM 0 H CYS A 11 2.369 -7.225 1.551 1.00 0.87 H new ATOM 0 HA CYS A 11 1.922 -5.846 -0.836 1.00 0.81 H new ATOM 0 HB2 CYS A 11 4.067 -6.156 0.509 1.00 0.89 H new ATOM 0 HB3 CYS A 11 4.182 -7.777 -0.145 1.00 0.89 H new ATOM 176 N ARG A 12 1.104 -8.847 -1.215 1.00 1.00 N ATOM 177 CA ARG A 12 0.562 -9.825 -2.154 1.00 1.18 C ATOM 178 C ARG A 12 -0.150 -9.147 -3.325 1.00 1.18 C ATOM 179 O ARG A 12 -0.014 -9.579 -4.469 1.00 1.33 O ATOM 180 CB ARG A 12 -0.377 -10.792 -1.440 1.00 1.40 C ATOM 181 CG ARG A 12 -1.458 -10.134 -0.615 1.00 1.59 C ATOM 182 CD ARG A 12 -1.952 -11.099 0.433 1.00 2.13 C ATOM 183 NE ARG A 12 -2.647 -12.244 -0.148 1.00 2.71 N ATOM 184 CZ ARG A 12 -2.633 -13.469 0.376 1.00 3.42 C ATOM 185 NH1 ARG A 12 -1.948 -13.714 1.488 1.00 3.70 N ATOM 186 NH2 ARG A 12 -3.299 -14.451 -0.218 1.00 4.23 N ATOM 0 H ARG A 12 0.823 -9.003 -0.247 1.00 1.00 H new ATOM 0 HA ARG A 12 1.400 -10.391 -2.562 1.00 1.18 H new ATOM 0 HB2 ARG A 12 -0.848 -11.435 -2.184 1.00 1.40 H new ATOM 0 HB3 ARG A 12 0.214 -11.437 -0.790 1.00 1.40 H new ATOM 0 HG2 ARG A 12 -1.069 -9.233 -0.140 1.00 1.59 H new ATOM 0 HG3 ARG A 12 -2.283 -9.825 -1.257 1.00 1.59 H new ATOM 0 HD2 ARG A 12 -1.107 -11.452 1.025 1.00 2.13 H new ATOM 0 HD3 ARG A 12 -2.624 -10.578 1.115 1.00 2.13 H new ATOM 0 HE ARG A 12 -3.176 -12.097 -1.008 1.00 2.71 H new ATOM 0 HH11 ARG A 12 -1.430 -12.963 1.944 1.00 3.70 H new ATOM 0 HH12 ARG A 12 -1.940 -14.653 1.886 1.00 3.70 H new ATOM 0 HH21 ARG A 12 -3.821 -14.268 -1.075 1.00 4.23 H new ATOM 0 HH22 ARG A 12 -3.289 -15.389 0.182 1.00 4.23 H new ATOM 200 N LEU A 13 -0.900 -8.084 -3.048 1.00 1.16 N ATOM 201 CA LEU A 13 -1.449 -7.261 -4.115 1.00 1.26 C ATOM 202 C LEU A 13 -0.415 -6.214 -4.472 1.00 1.15 C ATOM 203 O LEU A 13 -0.342 -5.159 -3.850 1.00 1.77 O ATOM 204 CB LEU A 13 -2.761 -6.589 -3.689 1.00 1.81 C ATOM 205 CG LEU A 13 -4.017 -7.466 -3.760 1.00 2.19 C ATOM 206 CD1 LEU A 13 -3.936 -8.621 -2.777 1.00 2.66 C ATOM 207 CD2 LEU A 13 -5.261 -6.632 -3.499 1.00 2.43 C ATOM 0 H LEU A 13 -1.138 -7.777 -2.105 1.00 1.16 H new ATOM 0 HA LEU A 13 -1.677 -7.888 -4.977 1.00 1.26 H new ATOM 0 HB2 LEU A 13 -2.648 -6.232 -2.665 1.00 1.81 H new ATOM 0 HB3 LEU A 13 -2.918 -5.712 -4.317 1.00 1.81 H new ATOM 0 HG LEU A 13 -4.080 -7.884 -4.765 1.00 2.19 H new ATOM 0 HD11 LEU A 13 -4.840 -9.225 -2.850 1.00 2.66 H new ATOM 0 HD12 LEU A 13 -3.068 -9.237 -3.011 1.00 2.66 H new ATOM 0 HD13 LEU A 13 -3.842 -8.230 -1.764 1.00 2.66 H new ATOM 0 HD21 LEU A 13 -6.144 -7.269 -3.553 1.00 2.43 H new ATOM 0 HD22 LEU A 13 -5.197 -6.184 -2.508 1.00 2.43 H new ATOM 0 HD23 LEU A 13 -5.335 -5.845 -4.249 1.00 2.43 H new ATOM 219 N ARG A 14 0.362 -6.496 -5.491 1.00 1.25 N ATOM 220 CA ARG A 14 1.564 -5.763 -5.745 1.00 1.71 C ATOM 221 C ARG A 14 1.373 -4.713 -6.836 1.00 1.56 C ATOM 222 O ARG A 14 0.316 -4.640 -7.472 1.00 1.81 O ATOM 223 CB ARG A 14 2.631 -6.769 -6.150 1.00 2.95 C ATOM 224 CG ARG A 14 3.987 -6.160 -6.320 1.00 3.75 C ATOM 225 CD ARG A 14 4.644 -5.876 -4.983 1.00 4.17 C ATOM 226 NE ARG A 14 6.022 -5.408 -5.143 1.00 5.09 N ATOM 227 CZ ARG A 14 7.080 -6.008 -4.595 1.00 6.02 C ATOM 228 NH1 ARG A 14 6.922 -7.092 -3.842 1.00 6.22 N ATOM 229 NH2 ARG A 14 8.295 -5.525 -4.802 1.00 7.01 N ATOM 0 H ARG A 14 0.173 -7.240 -6.162 1.00 1.25 H new ATOM 0 HA ARG A 14 1.859 -5.220 -4.847 1.00 1.71 H new ATOM 0 HB2 ARG A 14 2.685 -7.554 -5.395 1.00 2.95 H new ATOM 0 HB3 ARG A 14 2.335 -7.245 -7.085 1.00 2.95 H new ATOM 0 HG2 ARG A 14 4.618 -6.833 -6.900 1.00 3.75 H new ATOM 0 HG3 ARG A 14 3.902 -5.234 -6.888 1.00 3.75 H new ATOM 0 HD2 ARG A 14 4.065 -5.125 -4.446 1.00 4.17 H new ATOM 0 HD3 ARG A 14 4.636 -6.780 -4.374 1.00 4.17 H new ATOM 0 HE ARG A 14 6.183 -4.573 -5.707 1.00 5.09 H new ATOM 0 HH11 ARG A 14 5.988 -7.469 -3.681 1.00 6.22 H new ATOM 0 HH12 ARG A 14 7.735 -7.547 -3.426 1.00 6.22 H new ATOM 0 HH21 ARG A 14 8.422 -4.694 -5.380 1.00 7.01 H new ATOM 0 HH22 ARG A 14 9.104 -5.983 -4.383 1.00 7.01 H new ATOM 243 N ASN A 15 2.402 -3.887 -7.007 1.00 1.99 N ATOM 244 CA ASN A 15 2.503 -2.957 -8.116 1.00 2.18 C ATOM 245 C ASN A 15 1.506 -1.829 -7.952 1.00 1.42 C ATOM 246 O ASN A 15 0.643 -1.609 -8.800 1.00 1.86 O ATOM 247 CB ASN A 15 2.297 -3.681 -9.453 1.00 3.04 C ATOM 248 CG ASN A 15 2.797 -2.892 -10.652 1.00 3.72 C ATOM 249 OD1 ASN A 15 2.813 -1.660 -10.652 1.00 4.04 O ATOM 250 ND2 ASN A 15 3.207 -3.605 -11.688 1.00 4.38 N ATOM 0 H ASN A 15 3.196 -3.848 -6.368 1.00 1.99 H new ATOM 0 HA ASN A 15 3.506 -2.529 -8.117 1.00 2.18 H new ATOM 0 HB2 ASN A 15 2.811 -4.642 -9.420 1.00 3.04 H new ATOM 0 HB3 ASN A 15 1.236 -3.892 -9.583 1.00 3.04 H new ATOM 0 HD21 ASN A 15 3.552 -3.136 -12.525 1.00 4.38 H new ATOM 0 HD22 ASN A 15 3.178 -4.624 -11.649 1.00 4.38 H new ATOM 257 N GLY A 16 1.608 -1.130 -6.834 1.00 0.94 N ATOM 258 CA GLY A 16 0.824 0.066 -6.675 1.00 1.11 C ATOM 259 C GLY A 16 1.707 1.286 -6.540 1.00 1.12 C ATOM 260 O GLY A 16 1.427 2.304 -7.158 1.00 1.70 O ATOM 0 H GLY A 16 2.211 -1.367 -6.047 1.00 0.94 H new ATOM 0 HA2 GLY A 16 0.162 0.186 -7.532 1.00 1.11 H new ATOM 0 HA3 GLY A 16 0.190 -0.026 -5.793 1.00 1.11 H new ATOM 264 N ILE A 17 2.718 1.195 -5.664 1.00 0.60 N ATOM 265 CA ILE A 17 3.961 1.981 -5.738 1.00 0.52 C ATOM 266 C ILE A 17 4.975 1.435 -4.725 1.00 0.41 C ATOM 267 O ILE A 17 4.625 1.184 -3.571 1.00 0.59 O ATOM 268 CB ILE A 17 3.797 3.519 -5.540 1.00 0.60 C ATOM 269 CG1 ILE A 17 3.462 4.199 -6.877 1.00 0.90 C ATOM 270 CG2 ILE A 17 5.069 4.125 -4.963 1.00 0.65 C ATOM 271 CD1 ILE A 17 3.568 5.709 -6.853 1.00 1.05 C ATOM 0 H ILE A 17 2.695 0.559 -4.867 1.00 0.60 H new ATOM 0 HA ILE A 17 4.314 1.863 -6.763 1.00 0.52 H new ATOM 0 HB ILE A 17 2.978 3.684 -4.840 1.00 0.60 H new ATOM 0 HG12 ILE A 17 4.131 3.812 -7.646 1.00 0.90 H new ATOM 0 HG13 ILE A 17 2.449 3.922 -7.168 1.00 0.90 H new ATOM 0 HG21 ILE A 17 4.934 5.199 -4.833 1.00 0.65 H new ATOM 0 HG22 ILE A 17 5.285 3.667 -3.998 1.00 0.65 H new ATOM 0 HG23 ILE A 17 5.900 3.944 -5.645 1.00 0.65 H new ATOM 0 HD11 ILE A 17 3.315 6.107 -7.836 1.00 1.05 H new ATOM 0 HD12 ILE A 17 2.878 6.110 -6.110 1.00 1.05 H new ATOM 0 HD13 ILE A 17 4.587 5.998 -6.596 1.00 1.05 H new ATOM 283 N CYS A 18 6.213 1.247 -5.141 1.00 0.42 N ATOM 284 CA CYS A 18 7.279 0.928 -4.199 1.00 0.38 C ATOM 285 C CYS A 18 8.040 2.190 -3.820 1.00 0.33 C ATOM 286 O CYS A 18 8.713 2.794 -4.657 1.00 0.39 O ATOM 287 CB CYS A 18 8.242 -0.103 -4.788 1.00 0.46 C ATOM 288 SG CYS A 18 7.692 -1.832 -4.618 1.00 1.28 S ATOM 0 H CYS A 18 6.508 1.308 -6.116 1.00 0.42 H new ATOM 0 HA CYS A 18 6.823 0.501 -3.305 1.00 0.38 H new ATOM 0 HB2 CYS A 18 8.387 0.117 -5.846 1.00 0.46 H new ATOM 0 HB3 CYS A 18 9.212 0.006 -4.303 1.00 0.46 H new ATOM 293 N PHE A 19 7.914 2.603 -2.565 1.00 0.29 N ATOM 294 CA PHE A 19 8.643 3.758 -2.074 1.00 0.28 C ATOM 295 C PHE A 19 9.921 3.318 -1.385 1.00 0.31 C ATOM 296 O PHE A 19 9.893 2.463 -0.502 1.00 0.45 O ATOM 297 CB PHE A 19 7.802 4.562 -1.075 1.00 0.32 C ATOM 298 CG PHE A 19 6.778 5.464 -1.690 1.00 0.38 C ATOM 299 CD1 PHE A 19 5.456 5.072 -1.771 1.00 0.45 C ATOM 300 CD2 PHE A 19 7.138 6.708 -2.177 1.00 0.55 C ATOM 301 CE1 PHE A 19 4.508 5.904 -2.329 1.00 0.55 C ATOM 302 CE2 PHE A 19 6.196 7.546 -2.739 1.00 0.67 C ATOM 303 CZ PHE A 19 4.878 7.143 -2.815 1.00 0.64 C ATOM 0 H PHE A 19 7.314 2.154 -1.873 1.00 0.29 H new ATOM 0 HA PHE A 19 8.876 4.387 -2.933 1.00 0.28 H new ATOM 0 HB2 PHE A 19 7.296 3.866 -0.406 1.00 0.32 H new ATOM 0 HB3 PHE A 19 8.472 5.164 -0.461 1.00 0.32 H new ATOM 0 HD1 PHE A 19 5.162 4.104 -1.393 1.00 0.45 H new ATOM 0 HD2 PHE A 19 8.168 7.027 -2.117 1.00 0.55 H new ATOM 0 HE1 PHE A 19 3.477 5.587 -2.386 1.00 0.55 H new ATOM 0 HE2 PHE A 19 6.489 8.514 -3.118 1.00 0.67 H new ATOM 0 HZ PHE A 19 4.137 7.795 -3.254 1.00 0.64 H new ATOM 313 N PRO A 20 11.067 3.859 -1.790 1.00 0.32 N ATOM 314 CA PRO A 20 12.273 3.724 -1.005 1.00 0.37 C ATOM 315 C PRO A 20 12.253 4.751 0.123 1.00 0.38 C ATOM 316 O PRO A 20 12.600 5.920 -0.068 1.00 0.44 O ATOM 317 CB PRO A 20 13.383 3.996 -2.018 1.00 0.45 C ATOM 318 CG PRO A 20 12.767 4.897 -3.038 1.00 0.48 C ATOM 319 CD PRO A 20 11.283 4.614 -3.037 1.00 0.44 C ATOM 0 HA PRO A 20 12.397 2.753 -0.525 1.00 0.37 H new ATOM 0 HB2 PRO A 20 14.243 4.468 -1.543 1.00 0.45 H new ATOM 0 HB3 PRO A 20 13.738 3.071 -2.472 1.00 0.45 H new ATOM 0 HG2 PRO A 20 12.961 5.942 -2.797 1.00 0.48 H new ATOM 0 HG3 PRO A 20 13.194 4.713 -4.024 1.00 0.48 H new ATOM 0 HD2 PRO A 20 10.701 5.535 -3.052 1.00 0.44 H new ATOM 0 HD3 PRO A 20 10.986 4.035 -3.911 1.00 0.44 H new ATOM 327 N GLY A 21 11.829 4.307 1.296 1.00 0.41 N ATOM 328 CA GLY A 21 11.562 5.215 2.392 1.00 0.49 C ATOM 329 C GLY A 21 10.258 4.872 3.085 1.00 0.49 C ATOM 330 O GLY A 21 10.147 3.811 3.704 1.00 0.59 O ATOM 0 H GLY A 21 11.664 3.324 1.510 1.00 0.41 H new ATOM 0 HA2 GLY A 21 12.381 5.172 3.110 1.00 0.49 H new ATOM 0 HA3 GLY A 21 11.520 6.238 2.018 1.00 0.49 H new ATOM 334 N ILE A 22 9.265 5.753 2.976 1.00 0.49 N ATOM 335 CA ILE A 22 7.958 5.520 3.593 1.00 0.53 C ATOM 336 C ILE A 22 6.814 6.029 2.714 1.00 0.49 C ATOM 337 O ILE A 22 7.003 6.908 1.869 1.00 0.68 O ATOM 338 CB ILE A 22 7.839 6.202 4.978 1.00 0.76 C ATOM 339 CG1 ILE A 22 8.197 7.688 4.884 1.00 0.90 C ATOM 340 CG2 ILE A 22 8.712 5.496 6.004 1.00 0.92 C ATOM 341 CD1 ILE A 22 8.004 8.441 6.184 1.00 1.20 C ATOM 0 H ILE A 22 9.339 6.634 2.467 1.00 0.49 H new ATOM 0 HA ILE A 22 7.879 4.439 3.711 1.00 0.53 H new ATOM 0 HB ILE A 22 6.803 6.125 5.307 1.00 0.76 H new ATOM 0 HG12 ILE A 22 9.236 7.784 4.569 1.00 0.90 H new ATOM 0 HG13 ILE A 22 7.585 8.152 4.110 1.00 0.90 H new ATOM 0 HG21 ILE A 22 8.613 5.992 6.969 1.00 0.92 H new ATOM 0 HG22 ILE A 22 8.397 4.457 6.096 1.00 0.92 H new ATOM 0 HG23 ILE A 22 9.753 5.533 5.683 1.00 0.92 H new ATOM 0 HD11 ILE A 22 8.277 9.487 6.043 1.00 1.20 H new ATOM 0 HD12 ILE A 22 6.960 8.377 6.490 1.00 1.20 H new ATOM 0 HD13 ILE A 22 8.636 8.002 6.956 1.00 1.20 H new ATOM 353 N CYS A 23 5.636 5.458 2.922 1.00 0.44 N ATOM 354 CA CYS A 23 4.408 5.923 2.283 1.00 0.47 C ATOM 355 C CYS A 23 3.557 6.626 3.321 1.00 1.01 C ATOM 356 O CYS A 23 3.367 6.097 4.413 1.00 1.44 O ATOM 357 CB CYS A 23 3.609 4.740 1.730 1.00 0.44 C ATOM 358 SG CYS A 23 4.633 3.491 0.891 1.00 1.10 S ATOM 0 H CYS A 23 5.502 4.657 3.540 1.00 0.44 H new ATOM 0 HA CYS A 23 4.668 6.596 1.466 1.00 0.47 H new ATOM 0 HB2 CYS A 23 3.069 4.264 2.548 1.00 0.44 H new ATOM 0 HB3 CYS A 23 2.862 5.114 1.030 1.00 0.44 H new ATOM 363 N ARG A 24 3.045 7.806 3.016 1.00 1.34 N ATOM 364 CA ARG A 24 2.142 8.445 3.956 1.00 2.03 C ATOM 365 C ARG A 24 0.760 8.644 3.348 1.00 1.70 C ATOM 366 O ARG A 24 -0.240 8.382 4.014 1.00 2.52 O ATOM 367 CB ARG A 24 2.730 9.781 4.422 1.00 2.84 C ATOM 368 CG ARG A 24 3.178 10.688 3.285 1.00 2.78 C ATOM 369 CD ARG A 24 3.793 11.976 3.808 1.00 3.26 C ATOM 370 NE ARG A 24 2.854 12.744 4.623 1.00 3.72 N ATOM 371 CZ ARG A 24 2.969 14.049 4.862 1.00 4.36 C ATOM 372 NH1 ARG A 24 3.991 14.733 4.359 1.00 4.62 N ATOM 373 NH2 ARG A 24 2.060 14.669 5.603 1.00 5.09 N ATOM 0 H ARG A 24 3.230 8.325 2.158 1.00 1.34 H new ATOM 0 HA ARG A 24 2.028 7.791 4.820 1.00 2.03 H new ATOM 0 HB2 ARG A 24 1.985 10.306 5.020 1.00 2.84 H new ATOM 0 HB3 ARG A 24 3.581 9.584 5.074 1.00 2.84 H new ATOM 0 HG2 ARG A 24 3.904 10.163 2.664 1.00 2.78 H new ATOM 0 HG3 ARG A 24 2.325 10.923 2.648 1.00 2.78 H new ATOM 0 HD2 ARG A 24 4.677 11.740 4.400 1.00 3.26 H new ATOM 0 HD3 ARG A 24 4.125 12.586 2.968 1.00 3.26 H new ATOM 0 HE ARG A 24 2.062 12.250 5.034 1.00 3.72 H new ATOM 0 HH11 ARG A 24 4.690 14.259 3.788 1.00 4.62 H new ATOM 0 HH12 ARG A 24 4.076 15.732 4.544 1.00 4.62 H new ATOM 0 HH21 ARG A 24 1.274 14.146 5.989 1.00 5.09 H new ATOM 0 HH22 ARG A 24 2.147 15.669 5.787 1.00 5.09 H new ATOM 387 N ARG A 25 0.708 9.048 2.073 1.00 0.74 N ATOM 388 CA ARG A 25 -0.530 9.042 1.293 1.00 0.67 C ATOM 389 C ARG A 25 -0.331 9.696 -0.079 1.00 0.70 C ATOM 390 O ARG A 25 0.597 10.483 -0.265 1.00 1.06 O ATOM 391 CB ARG A 25 -1.709 9.719 2.014 1.00 1.35 C ATOM 392 CG ARG A 25 -1.438 11.127 2.513 1.00 2.04 C ATOM 393 CD ARG A 25 -1.409 11.153 4.028 1.00 2.43 C ATOM 394 NE ARG A 25 -2.620 10.560 4.604 1.00 2.56 N ATOM 395 CZ ARG A 25 -3.033 10.768 5.855 1.00 3.17 C ATOM 396 NH1 ARG A 25 -2.331 11.544 6.675 1.00 3.77 N ATOM 397 NH2 ARG A 25 -4.149 10.190 6.289 1.00 3.50 N ATOM 0 H ARG A 25 1.520 9.386 1.557 1.00 0.74 H new ATOM 0 HA ARG A 25 -0.784 7.990 1.164 1.00 0.67 H new ATOM 0 HB2 ARG A 25 -2.561 9.749 1.335 1.00 1.35 H new ATOM 0 HB3 ARG A 25 -2.000 9.099 2.862 1.00 1.35 H new ATOM 0 HG2 ARG A 25 -0.486 11.483 2.118 1.00 2.04 H new ATOM 0 HG3 ARG A 25 -2.209 11.805 2.146 1.00 2.04 H new ATOM 0 HD2 ARG A 25 -0.533 10.611 4.385 1.00 2.43 H new ATOM 0 HD3 ARG A 25 -1.309 12.182 4.372 1.00 2.43 H new ATOM 0 HE ARG A 25 -3.182 9.950 4.010 1.00 2.56 H new ATOM 0 HH11 ARG A 25 -1.471 11.985 6.349 1.00 3.77 H new ATOM 0 HH12 ARG A 25 -2.653 11.699 7.631 1.00 3.77 H new ATOM 0 HH21 ARG A 25 -4.688 9.589 5.666 1.00 3.50 H new ATOM 0 HH22 ARG A 25 -4.466 10.348 7.245 1.00 3.50 H new ATOM 411 N PRO A 26 -1.209 9.384 -1.051 1.00 0.83 N ATOM 412 CA PRO A 26 -2.229 8.355 -0.889 1.00 0.67 C ATOM 413 C PRO A 26 -1.678 6.993 -1.257 1.00 0.48 C ATOM 414 O PRO A 26 -1.662 6.612 -2.428 1.00 0.57 O ATOM 415 CB PRO A 26 -3.306 8.762 -1.909 1.00 0.85 C ATOM 416 CG PRO A 26 -2.797 10.000 -2.586 1.00 1.34 C ATOM 417 CD PRO A 26 -1.316 10.034 -2.351 1.00 1.20 C ATOM 0 HA PRO A 26 -2.595 8.283 0.135 1.00 0.67 H new ATOM 0 HB2 PRO A 26 -3.477 7.965 -2.633 1.00 0.85 H new ATOM 0 HB3 PRO A 26 -4.258 8.953 -1.414 1.00 0.85 H new ATOM 0 HG2 PRO A 26 -3.020 9.979 -3.653 1.00 1.34 H new ATOM 0 HG3 PRO A 26 -3.275 10.890 -2.178 1.00 1.34 H new ATOM 0 HD2 PRO A 26 -0.766 9.497 -3.124 1.00 1.20 H new ATOM 0 HD3 PRO A 26 -0.928 11.052 -2.333 1.00 1.20 H new ATOM 425 N TYR A 27 -1.297 6.243 -0.240 1.00 0.36 N ATOM 426 CA TYR A 27 -0.666 4.948 -0.409 1.00 0.34 C ATOM 427 C TYR A 27 -0.755 4.210 0.899 1.00 0.34 C ATOM 428 O TYR A 27 -0.475 4.780 1.955 1.00 0.51 O ATOM 429 CB TYR A 27 0.819 5.066 -0.794 1.00 0.37 C ATOM 430 CG TYR A 27 1.086 5.924 -2.005 1.00 0.39 C ATOM 431 CD1 TYR A 27 1.017 5.398 -3.285 1.00 0.38 C ATOM 432 CD2 TYR A 27 1.376 7.274 -1.864 1.00 0.53 C ATOM 433 CE1 TYR A 27 1.227 6.196 -4.391 1.00 0.45 C ATOM 434 CE2 TYR A 27 1.592 8.076 -2.963 1.00 0.60 C ATOM 435 CZ TYR A 27 1.514 7.534 -4.224 1.00 0.52 C ATOM 436 OH TYR A 27 1.721 8.333 -5.322 1.00 0.64 O ATOM 0 H TYR A 27 -1.418 6.518 0.735 1.00 0.36 H new ATOM 0 HA TYR A 27 -1.181 4.424 -1.214 1.00 0.34 H new ATOM 0 HB2 TYR A 27 1.369 5.475 0.053 1.00 0.37 H new ATOM 0 HB3 TYR A 27 1.214 4.067 -0.978 1.00 0.37 H new ATOM 0 HD1 TYR A 27 0.796 4.349 -3.419 1.00 0.38 H new ATOM 0 HD2 TYR A 27 1.433 7.703 -0.875 1.00 0.53 H new ATOM 0 HE1 TYR A 27 1.167 5.774 -5.383 1.00 0.45 H new ATOM 0 HE2 TYR A 27 1.821 9.124 -2.835 1.00 0.60 H new ATOM 0 HH TYR A 27 1.911 9.249 -5.029 1.00 0.64 H new ATOM 446 N TYR A 28 -1.123 2.963 0.844 1.00 0.33 N ATOM 447 CA TYR A 28 -1.175 2.167 2.044 1.00 0.35 C ATOM 448 C TYR A 28 -0.049 1.154 2.036 1.00 0.33 C ATOM 449 O TYR A 28 0.152 0.435 1.053 1.00 0.33 O ATOM 450 CB TYR A 28 -2.543 1.490 2.206 1.00 0.42 C ATOM 451 CG TYR A 28 -3.020 0.705 0.999 1.00 0.44 C ATOM 452 CD1 TYR A 28 -2.954 -0.680 0.982 1.00 0.51 C ATOM 453 CD2 TYR A 28 -3.554 1.348 -0.114 1.00 0.50 C ATOM 454 CE1 TYR A 28 -3.404 -1.403 -0.104 1.00 0.58 C ATOM 455 CE2 TYR A 28 -4.003 0.631 -1.205 1.00 0.57 C ATOM 456 CZ TYR A 28 -3.925 -0.744 -1.194 1.00 0.61 C ATOM 457 OH TYR A 28 -4.382 -1.467 -2.271 1.00 0.71 O ATOM 0 H TYR A 28 -1.391 2.474 -0.010 1.00 0.33 H new ATOM 0 HA TYR A 28 -1.044 2.822 2.905 1.00 0.35 H new ATOM 0 HB2 TYR A 28 -2.499 0.818 3.063 1.00 0.42 H new ATOM 0 HB3 TYR A 28 -3.284 2.255 2.439 1.00 0.42 H new ATOM 0 HD1 TYR A 28 -2.543 -1.202 1.834 1.00 0.51 H new ATOM 0 HD2 TYR A 28 -3.618 2.426 -0.124 1.00 0.50 H new ATOM 0 HE1 TYR A 28 -3.348 -2.482 -0.098 1.00 0.58 H new ATOM 0 HE2 TYR A 28 -4.413 1.145 -2.062 1.00 0.57 H new ATOM 0 HH TYR A 28 -4.720 -0.854 -2.957 1.00 0.71 H new ATOM 467 N TRP A 29 0.700 1.140 3.127 1.00 0.33 N ATOM 468 CA TRP A 29 1.820 0.230 3.297 1.00 0.34 C ATOM 469 C TRP A 29 1.343 -1.213 3.347 1.00 0.37 C ATOM 470 O TRP A 29 0.597 -1.610 4.246 1.00 0.40 O ATOM 471 CB TRP A 29 2.577 0.576 4.588 1.00 0.39 C ATOM 472 CG TRP A 29 3.788 -0.274 4.839 1.00 0.40 C ATOM 473 CD1 TRP A 29 5.068 -0.025 4.437 1.00 0.40 C ATOM 474 CD2 TRP A 29 3.831 -1.508 5.560 1.00 0.44 C ATOM 475 NE1 TRP A 29 5.900 -1.029 4.865 1.00 0.44 N ATOM 476 CE2 TRP A 29 5.162 -1.955 5.551 1.00 0.46 C ATOM 477 CE3 TRP A 29 2.867 -2.277 6.209 1.00 0.48 C ATOM 478 CZ2 TRP A 29 5.555 -3.140 6.167 1.00 0.50 C ATOM 479 CZ3 TRP A 29 3.253 -3.454 6.818 1.00 0.53 C ATOM 480 CH2 TRP A 29 4.588 -3.876 6.793 1.00 0.54 C ATOM 0 H TRP A 29 0.547 1.761 3.921 1.00 0.33 H new ATOM 0 HA TRP A 29 2.488 0.340 2.443 1.00 0.34 H new ATOM 0 HB2 TRP A 29 2.883 1.621 4.547 1.00 0.39 H new ATOM 0 HB3 TRP A 29 1.896 0.476 5.433 1.00 0.39 H new ATOM 0 HD1 TRP A 29 5.381 0.836 3.865 1.00 0.40 H new ATOM 0 HE1 TRP A 29 6.905 -1.077 4.699 1.00 0.44 H new ATOM 0 HE3 TRP A 29 1.836 -1.958 6.235 1.00 0.48 H new ATOM 0 HZ2 TRP A 29 6.585 -3.465 6.151 1.00 0.50 H new ATOM 0 HZ3 TRP A 29 2.514 -4.059 7.322 1.00 0.53 H new ATOM 0 HH2 TRP A 29 4.859 -4.802 7.278 1.00 0.54 H new ATOM 491 N ILE A 30 1.745 -1.969 2.344 1.00 0.37 N ATOM 492 CA ILE A 30 1.502 -3.394 2.293 1.00 0.40 C ATOM 493 C ILE A 30 2.833 -4.143 2.174 1.00 0.41 C ATOM 494 O ILE A 30 3.358 -4.326 1.087 1.00 0.43 O ATOM 495 CB ILE A 30 0.578 -3.762 1.101 1.00 0.44 C ATOM 496 CG1 ILE A 30 1.080 -3.129 -0.209 1.00 0.50 C ATOM 497 CG2 ILE A 30 -0.842 -3.311 1.384 1.00 0.48 C ATOM 498 CD1 ILE A 30 0.337 -3.589 -1.439 1.00 0.72 C ATOM 0 H ILE A 30 2.253 -1.607 1.537 1.00 0.37 H new ATOM 0 HA ILE A 30 1.000 -3.689 3.214 1.00 0.40 H new ATOM 0 HB ILE A 30 0.595 -4.845 0.983 1.00 0.44 H new ATOM 0 HG12 ILE A 30 0.997 -2.045 -0.131 1.00 0.50 H new ATOM 0 HG13 ILE A 30 2.138 -3.360 -0.329 1.00 0.50 H new ATOM 0 HG21 ILE A 30 -1.482 -3.574 0.542 1.00 0.48 H new ATOM 0 HG22 ILE A 30 -1.207 -3.804 2.285 1.00 0.48 H new ATOM 0 HG23 ILE A 30 -0.859 -2.231 1.529 1.00 0.48 H new ATOM 0 HD11 ILE A 30 0.751 -3.097 -2.319 1.00 0.72 H new ATOM 0 HD12 ILE A 30 0.441 -4.669 -1.544 1.00 0.72 H new ATOM 0 HD13 ILE A 30 -0.718 -3.334 -1.343 1.00 0.72 H new ATOM 510 N GLY A 31 3.365 -4.594 3.297 1.00 0.43 N ATOM 511 CA GLY A 31 4.635 -5.315 3.291 1.00 0.47 C ATOM 512 C GLY A 31 5.802 -4.467 2.795 1.00 0.41 C ATOM 513 O GLY A 31 5.720 -3.240 2.767 1.00 0.41 O ATOM 0 H GLY A 31 2.945 -4.477 4.219 1.00 0.43 H new ATOM 0 HA2 GLY A 31 4.852 -5.666 4.300 1.00 0.47 H new ATOM 0 HA3 GLY A 31 4.541 -6.199 2.660 1.00 0.47 H new ATOM 517 N THR A 32 6.889 -5.117 2.393 1.00 0.44 N ATOM 518 CA THR A 32 8.097 -4.399 2.003 1.00 0.42 C ATOM 519 C THR A 32 8.472 -4.620 0.535 1.00 0.42 C ATOM 520 O THR A 32 7.906 -5.474 -0.153 1.00 0.53 O ATOM 521 CB THR A 32 9.288 -4.786 2.897 1.00 0.47 C ATOM 522 OG1 THR A 32 9.378 -6.214 3.011 1.00 0.62 O ATOM 523 CG2 THR A 32 9.145 -4.162 4.276 1.00 0.53 C ATOM 0 H THR A 32 6.959 -6.133 2.329 1.00 0.44 H new ATOM 0 HA THR A 32 7.870 -3.341 2.134 1.00 0.42 H new ATOM 0 HB THR A 32 10.201 -4.408 2.437 1.00 0.47 H new ATOM 0 HG1 THR A 32 10.140 -6.449 3.580 1.00 0.62 H new ATOM 0 HG21 THR A 32 9.996 -4.447 4.894 1.00 0.53 H new ATOM 0 HG22 THR A 32 9.111 -3.077 4.182 1.00 0.53 H new ATOM 0 HG23 THR A 32 8.225 -4.515 4.741 1.00 0.53 H new ATOM 531 N CYS A 33 9.439 -3.830 0.080 1.00 0.44 N ATOM 532 CA CYS A 33 9.876 -3.813 -1.309 1.00 0.45 C ATOM 533 C CYS A 33 11.390 -3.595 -1.348 1.00 0.53 C ATOM 534 O CYS A 33 12.029 -3.587 -0.303 1.00 0.94 O ATOM 535 CB CYS A 33 9.143 -2.703 -2.081 1.00 0.52 C ATOM 536 SG CYS A 33 9.338 -2.778 -3.896 1.00 1.07 S ATOM 0 H CYS A 33 9.947 -3.175 0.675 1.00 0.44 H new ATOM 0 HA CYS A 33 9.639 -4.764 -1.785 1.00 0.45 H new ATOM 0 HB2 CYS A 33 8.081 -2.753 -1.841 1.00 0.52 H new ATOM 0 HB3 CYS A 33 9.504 -1.736 -1.730 1.00 0.52 H new ATOM 541 N ASN A 34 11.959 -3.448 -2.540 1.00 0.51 N ATOM 542 CA ASN A 34 13.406 -3.264 -2.711 1.00 0.61 C ATOM 543 C ASN A 34 14.161 -4.541 -2.347 1.00 0.72 C ATOM 544 O ASN A 34 14.443 -5.367 -3.216 1.00 1.54 O ATOM 545 CB ASN A 34 13.954 -2.086 -1.876 1.00 0.73 C ATOM 546 CG ASN A 34 13.349 -0.745 -2.212 1.00 0.80 C ATOM 547 OD1 ASN A 34 12.837 -0.521 -3.309 1.00 1.42 O ATOM 548 ND2 ASN A 34 13.440 0.167 -1.260 1.00 0.76 N ATOM 0 H ASN A 34 11.436 -3.452 -3.416 1.00 0.51 H new ATOM 0 HA ASN A 34 13.566 -3.031 -3.764 1.00 0.61 H new ATOM 0 HB2 ASN A 34 13.781 -2.294 -0.820 1.00 0.73 H new ATOM 0 HB3 ASN A 34 15.033 -2.029 -2.017 1.00 0.73 H new ATOM 0 HD21 ASN A 34 13.076 1.107 -1.418 1.00 0.76 H new ATOM 0 HD22 ASN A 34 13.874 -0.069 -0.367 1.00 0.76 H new ATOM 555 N ASN A 35 14.446 -4.702 -1.050 1.00 0.89 N ATOM 556 CA ASN A 35 15.170 -5.856 -0.512 1.00 1.02 C ATOM 557 C ASN A 35 15.546 -5.580 0.942 1.00 1.00 C ATOM 558 O ASN A 35 16.678 -5.199 1.243 1.00 1.49 O ATOM 559 CB ASN A 35 16.439 -6.163 -1.322 1.00 1.31 C ATOM 560 CG ASN A 35 17.094 -7.463 -0.910 1.00 1.98 C ATOM 561 OD1 ASN A 35 17.958 -7.493 -0.034 1.00 2.54 O ATOM 562 ND2 ASN A 35 16.696 -8.548 -1.545 1.00 2.53 N ATOM 0 H ASN A 35 14.176 -4.025 -0.336 1.00 0.89 H new ATOM 0 HA ASN A 35 14.516 -6.726 -0.577 1.00 1.02 H new ATOM 0 HB2 ASN A 35 16.187 -6.208 -2.382 1.00 1.31 H new ATOM 0 HB3 ASN A 35 17.151 -5.347 -1.198 1.00 1.31 H new ATOM 0 HD21 ASN A 35 17.107 -9.453 -1.316 1.00 2.53 H new ATOM 0 HD22 ASN A 35 15.977 -8.482 -2.265 1.00 2.53 H new ATOM 569 N GLY A 36 14.581 -5.731 1.836 1.00 0.95 N ATOM 570 CA GLY A 36 14.819 -5.459 3.243 1.00 1.12 C ATOM 571 C GLY A 36 14.178 -4.155 3.662 1.00 0.91 C ATOM 572 O GLY A 36 13.374 -4.115 4.595 1.00 1.05 O ATOM 0 H GLY A 36 13.634 -6.038 1.614 1.00 0.95 H new ATOM 0 HA2 GLY A 36 14.420 -6.274 3.847 1.00 1.12 H new ATOM 0 HA3 GLY A 36 15.892 -5.418 3.432 1.00 1.12 H new ATOM 576 N ILE A 37 14.547 -3.086 2.971 1.00 0.76 N ATOM 577 CA ILE A 37 13.877 -1.800 3.113 1.00 0.74 C ATOM 578 C ILE A 37 12.642 -1.781 2.205 1.00 0.92 C ATOM 579 O ILE A 37 11.924 -2.776 2.156 1.00 1.87 O ATOM 580 CB ILE A 37 14.825 -0.612 2.793 1.00 0.82 C ATOM 581 CG1 ILE A 37 16.186 -1.089 2.265 1.00 1.12 C ATOM 582 CG2 ILE A 37 15.012 0.254 4.029 1.00 1.32 C ATOM 583 CD1 ILE A 37 16.163 -1.533 0.816 1.00 1.36 C ATOM 0 H ILE A 37 15.315 -3.084 2.300 1.00 0.76 H new ATOM 0 HA ILE A 37 13.570 -1.678 4.152 1.00 0.74 H new ATOM 0 HB ILE A 37 14.359 -0.021 2.005 1.00 0.82 H new ATOM 0 HG12 ILE A 37 16.910 -0.282 2.376 1.00 1.12 H new ATOM 0 HG13 ILE A 37 16.534 -1.917 2.883 1.00 1.12 H new ATOM 0 HG21 ILE A 37 15.678 1.084 3.794 1.00 1.32 H new ATOM 0 HG22 ILE A 37 14.046 0.644 4.350 1.00 1.32 H new ATOM 0 HG23 ILE A 37 15.446 -0.344 4.830 1.00 1.32 H new ATOM 0 HD11 ILE A 37 17.161 -1.855 0.518 1.00 1.36 H new ATOM 0 HD12 ILE A 37 15.465 -2.362 0.700 1.00 1.36 H new ATOM 0 HD13 ILE A 37 15.847 -0.702 0.186 1.00 1.36 H new ATOM 595 N GLY A 38 12.389 -0.676 1.492 1.00 0.49 N ATOM 596 CA GLY A 38 11.287 -0.633 0.554 1.00 0.67 C ATOM 597 C GLY A 38 9.926 -0.703 1.201 1.00 0.51 C ATOM 598 O GLY A 38 9.561 -1.705 1.808 1.00 0.79 O ATOM 0 H GLY A 38 12.932 0.185 1.553 1.00 0.49 H new ATOM 0 HA2 GLY A 38 11.354 0.286 -0.028 1.00 0.67 H new ATOM 0 HA3 GLY A 38 11.388 -1.462 -0.147 1.00 0.67 H new ATOM 602 N SER A 39 9.158 0.347 1.061 1.00 0.39 N ATOM 603 CA SER A 39 7.799 0.313 1.518 1.00 0.42 C ATOM 604 C SER A 39 6.897 -0.092 0.361 1.00 0.41 C ATOM 605 O SER A 39 6.578 0.715 -0.518 1.00 0.50 O ATOM 606 CB SER A 39 7.407 1.669 2.100 1.00 0.46 C ATOM 607 OG SER A 39 7.549 2.702 1.154 1.00 1.25 O ATOM 0 H SER A 39 9.450 1.228 0.637 1.00 0.39 H new ATOM 0 HA SER A 39 7.687 -0.423 2.314 1.00 0.42 H new ATOM 0 HB2 SER A 39 6.374 1.632 2.446 1.00 0.46 H new ATOM 0 HB3 SER A 39 8.027 1.885 2.970 1.00 0.46 H new ATOM 0 HG SER A 39 6.789 3.317 1.225 1.00 1.25 H new ATOM 613 N CYS A 40 6.537 -1.367 0.332 1.00 0.40 N ATOM 614 CA CYS A 40 5.616 -1.861 -0.671 1.00 0.41 C ATOM 615 C CYS A 40 4.253 -1.294 -0.370 1.00 0.38 C ATOM 616 O CYS A 40 3.643 -1.639 0.629 1.00 0.47 O ATOM 617 CB CYS A 40 5.568 -3.396 -0.676 1.00 0.50 C ATOM 618 SG CYS A 40 4.360 -4.122 -1.841 1.00 0.87 S ATOM 0 H CYS A 40 6.869 -2.072 0.990 1.00 0.40 H new ATOM 0 HA CYS A 40 5.950 -1.547 -1.660 1.00 0.41 H new ATOM 0 HB2 CYS A 40 6.560 -3.776 -0.920 1.00 0.50 H new ATOM 0 HB3 CYS A 40 5.333 -3.741 0.331 1.00 0.50 H new ATOM 623 N CYS A 41 3.809 -0.371 -1.186 1.00 0.39 N ATOM 624 CA CYS A 41 2.510 0.219 -0.997 1.00 0.42 C ATOM 625 C CYS A 41 1.752 0.189 -2.306 1.00 0.52 C ATOM 626 O CYS A 41 2.291 -0.222 -3.335 1.00 1.02 O ATOM 627 CB CYS A 41 2.660 1.653 -0.493 1.00 0.50 C ATOM 628 SG CYS A 41 3.566 1.783 1.082 1.00 0.89 S ATOM 0 H CYS A 41 4.329 -0.013 -1.987 1.00 0.39 H new ATOM 0 HA CYS A 41 1.952 -0.349 -0.253 1.00 0.42 H new ATOM 0 HB2 CYS A 41 3.178 2.243 -1.250 1.00 0.50 H new ATOM 0 HB3 CYS A 41 1.670 2.091 -0.370 1.00 0.50 H new ATOM 633 N ALA A 42 0.501 0.579 -2.272 1.00 0.37 N ATOM 634 CA ALA A 42 -0.245 0.742 -3.494 1.00 0.42 C ATOM 635 C ALA A 42 -1.036 2.031 -3.457 1.00 0.38 C ATOM 636 O ALA A 42 -1.518 2.444 -2.400 1.00 0.40 O ATOM 637 CB ALA A 42 -1.122 -0.474 -3.757 1.00 0.55 C ATOM 0 H ALA A 42 -0.018 0.788 -1.419 1.00 0.37 H new ATOM 0 HA ALA A 42 0.450 0.814 -4.331 1.00 0.42 H new ATOM 0 HB1 ALA A 42 -1.676 -0.329 -4.684 1.00 0.55 H new ATOM 0 HB2 ALA A 42 -0.496 -1.362 -3.843 1.00 0.55 H new ATOM 0 HB3 ALA A 42 -1.823 -0.603 -2.932 1.00 0.55 H new ATOM 643 N ARG A 43 -1.113 2.682 -4.612 1.00 0.39 N ATOM 644 CA ARG A 43 -1.717 4.000 -4.722 1.00 0.40 C ATOM 645 C ARG A 43 -3.188 3.971 -4.345 1.00 0.41 C ATOM 646 O ARG A 43 -4.018 3.378 -5.035 1.00 0.46 O ATOM 647 CB ARG A 43 -1.531 4.545 -6.134 1.00 0.48 C ATOM 648 CG ARG A 43 -2.040 5.963 -6.317 1.00 1.10 C ATOM 649 CD ARG A 43 -1.564 6.543 -7.634 1.00 1.40 C ATOM 650 NE ARG A 43 -2.159 7.848 -7.910 1.00 2.15 N ATOM 651 CZ ARG A 43 -1.846 8.605 -8.960 1.00 2.88 C ATOM 652 NH1 ARG A 43 -0.918 8.206 -9.820 1.00 3.08 N ATOM 653 NH2 ARG A 43 -2.462 9.764 -9.145 1.00 3.86 N ATOM 0 H ARG A 43 -0.759 2.311 -5.494 1.00 0.39 H new ATOM 0 HA ARG A 43 -1.214 4.664 -4.019 1.00 0.40 H new ATOM 0 HB2 ARG A 43 -0.472 4.514 -6.388 1.00 0.48 H new ATOM 0 HB3 ARG A 43 -2.047 3.891 -6.837 1.00 0.48 H new ATOM 0 HG2 ARG A 43 -3.130 5.970 -6.285 1.00 1.10 H new ATOM 0 HG3 ARG A 43 -1.693 6.587 -5.494 1.00 1.10 H new ATOM 0 HD2 ARG A 43 -0.478 6.637 -7.616 1.00 1.40 H new ATOM 0 HD3 ARG A 43 -1.811 5.855 -8.442 1.00 1.40 H new ATOM 0 HE ARG A 43 -2.858 8.202 -7.257 1.00 2.15 H new ATOM 0 HH11 ARG A 43 -0.441 7.316 -9.679 1.00 3.08 H new ATOM 0 HH12 ARG A 43 -0.682 8.789 -10.623 1.00 3.08 H new ATOM 0 HH21 ARG A 43 -3.174 10.074 -8.484 1.00 3.86 H new ATOM 0 HH22 ARG A 43 -2.224 10.346 -9.948 1.00 3.86 H new ATOM 667 N GLY A 44 -3.485 4.615 -3.233 1.00 0.44 N ATOM 668 CA GLY A 44 -4.838 4.670 -2.725 1.00 0.50 C ATOM 669 C GLY A 44 -4.885 4.456 -1.236 1.00 0.76 C ATOM 670 O GLY A 44 -3.923 4.761 -0.531 1.00 1.54 O ATOM 0 H GLY A 44 -2.800 5.110 -2.662 1.00 0.44 H new ATOM 0 HA2 GLY A 44 -5.278 5.637 -2.967 1.00 0.50 H new ATOM 0 HA3 GLY A 44 -5.443 3.911 -3.221 1.00 0.50 H new ATOM 674 N TRP A 45 -5.992 3.922 -0.750 1.00 0.65 N ATOM 675 CA TRP A 45 -6.131 3.665 0.668 1.00 0.99 C ATOM 676 C TRP A 45 -7.025 2.466 0.918 1.00 1.09 C ATOM 677 O TRP A 45 -8.192 2.451 0.525 1.00 1.30 O ATOM 678 CB TRP A 45 -6.692 4.884 1.396 1.00 1.43 C ATOM 679 CG TRP A 45 -6.377 4.851 2.853 1.00 1.21 C ATOM 680 CD1 TRP A 45 -7.221 4.563 3.884 1.00 1.42 C ATOM 681 CD2 TRP A 45 -5.099 5.094 3.432 1.00 1.01 C ATOM 682 NE1 TRP A 45 -6.541 4.619 5.077 1.00 1.36 N ATOM 683 CE2 TRP A 45 -5.232 4.945 4.823 1.00 1.20 C ATOM 684 CE3 TRP A 45 -3.855 5.426 2.900 1.00 0.99 C ATOM 685 CZ2 TRP A 45 -4.160 5.120 5.693 1.00 1.46 C ATOM 686 CZ3 TRP A 45 -2.789 5.598 3.763 1.00 1.31 C ATOM 687 CH2 TRP A 45 -2.947 5.445 5.146 1.00 1.55 C ATOM 0 H TRP A 45 -6.801 3.660 -1.314 1.00 0.65 H new ATOM 0 HA TRP A 45 -5.136 3.451 1.058 1.00 0.99 H new ATOM 0 HB2 TRP A 45 -6.280 5.792 0.955 1.00 1.43 H new ATOM 0 HB3 TRP A 45 -7.773 4.924 1.258 1.00 1.43 H new ATOM 0 HD1 TRP A 45 -8.269 4.326 3.779 1.00 1.42 H new ATOM 0 HE1 TRP A 45 -6.943 4.447 5.999 1.00 1.36 H new ATOM 0 HE3 TRP A 45 -3.726 5.547 1.835 1.00 0.99 H new ATOM 0 HZ2 TRP A 45 -4.280 5.004 6.760 1.00 1.46 H new ATOM 0 HZ3 TRP A 45 -1.819 5.855 3.364 1.00 1.31 H new ATOM 0 HH2 TRP A 45 -2.095 5.586 5.795 1.00 1.55 H new ATOM 698 N ARG A 46 -6.467 1.458 1.565 1.00 1.37 N ATOM 699 CA ARG A 46 -7.226 0.289 1.956 1.00 1.74 C ATOM 700 C ARG A 46 -8.069 0.602 3.181 1.00 2.07 C ATOM 701 O ARG A 46 -7.603 1.274 4.100 1.00 2.48 O ATOM 702 CB ARG A 46 -6.274 -0.871 2.231 1.00 2.09 C ATOM 703 CG ARG A 46 -6.917 -2.087 2.882 1.00 2.17 C ATOM 704 CD ARG A 46 -7.820 -2.849 1.917 1.00 2.21 C ATOM 705 NE ARG A 46 -7.074 -3.724 1.003 1.00 2.18 N ATOM 706 CZ ARG A 46 -6.623 -3.372 -0.209 1.00 2.83 C ATOM 707 NH1 ARG A 46 -6.805 -2.143 -0.677 1.00 3.53 N ATOM 708 NH2 ARG A 46 -5.999 -4.263 -0.961 1.00 3.25 N ATOM 0 H ARG A 46 -5.483 1.429 1.831 1.00 1.37 H new ATOM 0 HA ARG A 46 -7.897 0.003 1.146 1.00 1.74 H new ATOM 0 HB2 ARG A 46 -5.819 -1.179 1.290 1.00 2.09 H new ATOM 0 HB3 ARG A 46 -5.468 -0.516 2.874 1.00 2.09 H new ATOM 0 HG2 ARG A 46 -6.138 -2.754 3.251 1.00 2.17 H new ATOM 0 HG3 ARG A 46 -7.499 -1.768 3.747 1.00 2.17 H new ATOM 0 HD2 ARG A 46 -8.529 -3.449 2.488 1.00 2.21 H new ATOM 0 HD3 ARG A 46 -8.403 -2.136 1.334 1.00 2.21 H new ATOM 0 HE ARG A 46 -6.884 -4.676 1.316 1.00 2.18 H new ATOM 0 HH11 ARG A 46 -7.295 -1.449 -0.112 1.00 3.53 H new ATOM 0 HH12 ARG A 46 -6.455 -1.892 -1.602 1.00 3.53 H new ATOM 0 HH21 ARG A 46 -5.863 -5.214 -0.618 1.00 3.25 H new ATOM 0 HH22 ARG A 46 -5.654 -3.999 -1.884 1.00 3.25 H new ATOM 722 N SER A 47 -9.299 0.105 3.167 1.00 2.31 N ATOM 723 CA SER A 47 -10.275 0.329 4.240 1.00 2.87 C ATOM 724 C SER A 47 -10.410 1.818 4.578 1.00 3.50 C ATOM 725 O SER A 47 -11.133 2.527 3.844 1.00 4.01 O ATOM 726 CB SER A 47 -9.935 -0.505 5.491 1.00 2.99 C ATOM 727 OG SER A 47 -8.594 -0.312 5.911 1.00 3.44 O ATOM 728 OXT SER A 47 -9.805 2.276 5.572 1.00 3.91 O ATOM 0 H SER A 47 -9.656 -0.472 2.405 1.00 2.31 H new ATOM 0 HA SER A 47 -11.245 -0.009 3.874 1.00 2.87 H new ATOM 0 HB2 SER A 47 -10.611 -0.234 6.302 1.00 2.99 H new ATOM 0 HB3 SER A 47 -10.100 -1.561 5.278 1.00 2.99 H new ATOM 0 HG SER A 47 -8.254 0.531 5.544 1.00 3.44 H new TER 734 SER A 47