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= -0.0222 USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 180:sc= 0.762 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= -1.18 X(o=-1.2,f=-1.2) USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=-0.49) USER MOD Single : A 39 SER OG : rot 89:sc= 0.413 USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -13.016 6.908 -3.538 1.00 5.70 N HETATM 2 CA PCA A 1 -12.633 5.532 -3.900 1.00 5.13 C HETATM 3 CB PCA A 1 -13.254 4.592 -2.862 1.00 5.02 C HETATM 4 CG PCA A 1 -13.561 5.497 -1.706 1.00 5.64 C HETATM 5 CD PCA A 1 -13.320 6.892 -2.257 1.00 5.99 C HETATM 6 OE PCA A 1 -13.031 7.821 -1.497 1.00 6.64 O HETATM 7 C PCA A 1 -13.106 5.170 -5.309 1.00 5.46 C HETATM 8 O PCA A 1 -14.305 5.073 -5.562 1.00 5.99 O HETATM 0 H2 PCA A 1 -12.680 7.120 -2.577 1.00 5.70 H new HETATM 0 HA PCA A 1 -11.547 5.439 -3.902 1.00 5.13 H new HETATM 0 HB2 PCA A 1 -14.154 4.111 -3.245 1.00 5.02 H new HETATM 0 HB3 PCA A 1 -12.564 3.797 -2.577 1.00 5.02 H new HETATM 0 HG2 PCA A 1 -14.589 5.375 -1.365 1.00 5.64 H new HETATM 0 HG3 PCA A 1 -12.916 5.288 -0.853 1.00 5.64 H new ATOM 16 N PRO A 2 -12.166 4.964 -6.252 1.00 5.46 N ATOM 17 CA PRO A 2 -12.487 4.544 -7.615 1.00 6.08 C ATOM 18 C PRO A 2 -12.835 3.064 -7.642 1.00 6.14 C ATOM 19 O PRO A 2 -13.602 2.594 -8.483 1.00 6.85 O ATOM 20 CB PRO A 2 -11.192 4.808 -8.403 1.00 6.33 C ATOM 21 CG PRO A 2 -10.263 5.488 -7.447 1.00 5.89 C ATOM 22 CD PRO A 2 -10.721 5.097 -6.073 1.00 5.23 C ATOM 0 HA PRO A 2 -13.344 5.074 -8.030 1.00 6.08 H new ATOM 0 HB2 PRO A 2 -10.761 3.877 -8.771 1.00 6.33 H new ATOM 0 HB3 PRO A 2 -11.385 5.435 -9.273 1.00 6.33 H new ATOM 0 HG2 PRO A 2 -9.232 5.177 -7.617 1.00 5.89 H new ATOM 0 HG3 PRO A 2 -10.295 6.570 -7.575 1.00 5.89 H new ATOM 0 HD2 PRO A 2 -10.265 4.164 -5.742 1.00 5.23 H new ATOM 0 HD3 PRO A 2 -10.471 5.855 -5.330 1.00 5.23 H new ATOM 30 N PHE A 3 -12.242 2.338 -6.710 1.00 5.51 N ATOM 31 CA PHE A 3 -12.576 0.951 -6.486 1.00 5.56 C ATOM 32 C PHE A 3 -13.027 0.815 -5.040 1.00 5.09 C ATOM 33 O PHE A 3 -12.806 1.727 -4.244 1.00 4.70 O ATOM 34 CB PHE A 3 -11.367 0.043 -6.778 1.00 5.47 C ATOM 35 CG PHE A 3 -10.493 -0.245 -5.583 1.00 4.67 C ATOM 36 CD1 PHE A 3 -10.338 -1.537 -5.105 1.00 4.43 C ATOM 37 CD2 PHE A 3 -9.821 0.786 -4.944 1.00 4.34 C ATOM 38 CE1 PHE A 3 -9.527 -1.794 -4.016 1.00 3.85 C ATOM 39 CE2 PHE A 3 -9.012 0.534 -3.854 1.00 3.86 C ATOM 40 CZ PHE A 3 -8.904 -0.793 -3.370 1.00 3.59 C ATOM 0 H PHE A 3 -11.516 2.698 -6.090 1.00 5.51 H new ATOM 0 HA PHE A 3 -13.375 0.639 -7.159 1.00 5.56 H new ATOM 0 HB2 PHE A 3 -11.729 -0.902 -7.183 1.00 5.47 H new ATOM 0 HB3 PHE A 3 -10.758 0.509 -7.553 1.00 5.47 H new ATOM 0 HD1 PHE A 3 -10.857 -2.351 -5.589 1.00 4.43 H new ATOM 0 HD2 PHE A 3 -9.932 1.798 -5.303 1.00 4.34 H new ATOM 0 HE1 PHE A 3 -9.392 -2.811 -3.680 1.00 3.85 H new ATOM 0 HE2 PHE A 3 -8.469 1.337 -3.377 1.00 3.86 H new ATOM 0 HZ PHE A 3 -8.322 -1.000 -2.484 1.00 3.59 H new ATOM 50 N ILE A 4 -13.667 -0.291 -4.701 1.00 5.38 N ATOM 51 CA ILE A 4 -14.103 -0.513 -3.332 1.00 5.21 C ATOM 52 C ILE A 4 -12.928 -1.011 -2.493 1.00 4.49 C ATOM 53 O ILE A 4 -12.423 -2.114 -2.706 1.00 4.63 O ATOM 54 CB ILE A 4 -15.325 -1.484 -3.270 1.00 6.15 C ATOM 55 CG1 ILE A 4 -15.848 -1.659 -1.829 1.00 6.46 C ATOM 56 CG2 ILE A 4 -15.001 -2.837 -3.898 1.00 6.56 C ATOM 57 CD1 ILE A 4 -15.107 -2.692 -0.998 1.00 6.59 C ATOM 0 H ILE A 4 -13.895 -1.045 -5.349 1.00 5.38 H new ATOM 0 HA ILE A 4 -14.445 0.433 -2.912 1.00 5.21 H new ATOM 0 HB ILE A 4 -16.121 -1.025 -3.856 1.00 6.15 H new ATOM 0 HG12 ILE A 4 -15.793 -0.697 -1.319 1.00 6.46 H new ATOM 0 HG13 ILE A 4 -16.901 -1.937 -1.872 1.00 6.46 H new ATOM 0 HG21 ILE A 4 -15.875 -3.485 -3.836 1.00 6.56 H new ATOM 0 HG22 ILE A 4 -14.727 -2.697 -4.944 1.00 6.56 H new ATOM 0 HG23 ILE A 4 -14.170 -3.297 -3.363 1.00 6.56 H new ATOM 0 HD11 ILE A 4 -15.548 -2.742 -0.002 1.00 6.59 H new ATOM 0 HD12 ILE A 4 -15.183 -3.668 -1.478 1.00 6.59 H new ATOM 0 HD13 ILE A 4 -14.058 -2.409 -0.917 1.00 6.59 H new ATOM 69 N PRO A 5 -12.442 -0.170 -1.559 1.00 3.89 N ATOM 70 CA PRO A 5 -11.309 -0.517 -0.701 1.00 3.34 C ATOM 71 C PRO A 5 -11.552 -1.805 0.074 1.00 3.70 C ATOM 72 O PRO A 5 -12.342 -1.841 1.019 1.00 4.30 O ATOM 73 CB PRO A 5 -11.202 0.675 0.254 1.00 3.41 C ATOM 74 CG PRO A 5 -11.839 1.803 -0.474 1.00 3.97 C ATOM 75 CD PRO A 5 -12.945 1.188 -1.278 1.00 3.99 C ATOM 0 HA PRO A 5 -10.400 -0.696 -1.276 1.00 3.34 H new ATOM 0 HB2 PRO A 5 -11.712 0.474 1.196 1.00 3.41 H new ATOM 0 HB3 PRO A 5 -10.162 0.897 0.495 1.00 3.41 H new ATOM 0 HG2 PRO A 5 -12.226 2.549 0.220 1.00 3.97 H new ATOM 0 HG3 PRO A 5 -11.121 2.310 -1.118 1.00 3.97 H new ATOM 0 HD2 PRO A 5 -13.882 1.163 -0.721 1.00 3.99 H new ATOM 0 HD3 PRO A 5 -13.134 1.745 -2.195 1.00 3.99 H new ATOM 83 N ARG A 6 -10.857 -2.851 -0.332 1.00 3.62 N ATOM 84 CA ARG A 6 -10.975 -4.156 0.296 1.00 4.03 C ATOM 85 C ARG A 6 -9.977 -4.263 1.446 1.00 3.50 C ATOM 86 O ARG A 6 -9.110 -3.405 1.572 1.00 2.92 O ATOM 87 CB ARG A 6 -10.726 -5.244 -0.755 1.00 4.53 C ATOM 88 CG ARG A 6 -11.764 -5.253 -1.866 1.00 5.20 C ATOM 89 CD ARG A 6 -11.324 -6.101 -3.050 1.00 5.63 C ATOM 90 NE ARG A 6 -11.085 -7.498 -2.687 1.00 5.97 N ATOM 91 CZ ARG A 6 -11.323 -8.525 -3.500 1.00 6.47 C ATOM 92 NH1 ARG A 6 -11.855 -8.318 -4.702 1.00 6.66 N ATOM 93 NH2 ARG A 6 -11.044 -9.763 -3.106 1.00 7.04 N ATOM 0 H ARG A 6 -10.194 -2.821 -1.107 1.00 3.62 H new ATOM 0 HA ARG A 6 -11.977 -4.288 0.703 1.00 4.03 H new ATOM 0 HB2 ARG A 6 -9.738 -5.099 -1.191 1.00 4.53 H new ATOM 0 HB3 ARG A 6 -10.719 -6.218 -0.266 1.00 4.53 H new ATOM 0 HG2 ARG A 6 -12.708 -5.635 -1.477 1.00 5.20 H new ATOM 0 HG3 ARG A 6 -11.947 -4.232 -2.200 1.00 5.20 H new ATOM 0 HD2 ARG A 6 -12.088 -6.057 -3.826 1.00 5.63 H new ATOM 0 HD3 ARG A 6 -10.413 -5.679 -3.475 1.00 5.63 H new ATOM 0 HE ARG A 6 -10.715 -7.697 -1.758 1.00 5.97 H new ATOM 0 HH11 ARG A 6 -12.082 -7.370 -5.003 1.00 6.66 H new ATOM 0 HH12 ARG A 6 -12.036 -9.107 -5.322 1.00 6.66 H new ATOM 0 HH21 ARG A 6 -10.647 -9.927 -2.181 1.00 7.04 H new ATOM 0 HH22 ARG A 6 -11.226 -10.550 -3.729 1.00 7.04 H new ATOM 107 N PRO A 7 -10.092 -5.282 2.315 1.00 3.92 N ATOM 108 CA PRO A 7 -9.135 -5.495 3.409 1.00 3.63 C ATOM 109 C PRO A 7 -7.680 -5.429 2.946 1.00 3.02 C ATOM 110 O PRO A 7 -7.330 -5.905 1.863 1.00 3.30 O ATOM 111 CB PRO A 7 -9.480 -6.897 3.902 1.00 4.43 C ATOM 112 CG PRO A 7 -10.930 -7.047 3.604 1.00 5.21 C ATOM 113 CD PRO A 7 -11.170 -6.291 2.328 1.00 4.91 C ATOM 0 HA PRO A 7 -9.214 -4.723 4.174 1.00 3.63 H new ATOM 0 HB2 PRO A 7 -8.888 -7.655 3.389 1.00 4.43 H new ATOM 0 HB3 PRO A 7 -9.280 -7.004 4.968 1.00 4.43 H new ATOM 0 HG2 PRO A 7 -11.199 -8.097 3.492 1.00 5.21 H new ATOM 0 HG3 PRO A 7 -11.539 -6.647 4.415 1.00 5.21 H new ATOM 0 HD2 PRO A 7 -11.117 -6.946 1.458 1.00 4.91 H new ATOM 0 HD3 PRO A 7 -12.155 -5.825 2.317 1.00 4.91 H new ATOM 121 N ILE A 8 -6.855 -4.792 3.763 1.00 2.69 N ATOM 122 CA ILE A 8 -5.434 -4.656 3.487 1.00 2.58 C ATOM 123 C ILE A 8 -4.743 -6.013 3.439 1.00 2.13 C ATOM 124 O ILE A 8 -4.542 -6.665 4.468 1.00 2.28 O ATOM 125 CB ILE A 8 -4.717 -3.769 4.539 1.00 3.30 C ATOM 126 CG1 ILE A 8 -5.187 -2.311 4.475 1.00 3.82 C ATOM 127 CG2 ILE A 8 -3.207 -3.825 4.343 1.00 3.86 C ATOM 128 CD1 ILE A 8 -6.538 -2.060 5.105 1.00 4.18 C ATOM 0 H ILE A 8 -7.152 -4.355 4.636 1.00 2.69 H new ATOM 0 HA ILE A 8 -5.362 -4.175 2.512 1.00 2.58 H new ATOM 0 HB ILE A 8 -4.974 -4.166 5.521 1.00 3.30 H new ATOM 0 HG12 ILE A 8 -4.447 -1.682 4.970 1.00 3.82 H new ATOM 0 HG13 ILE A 8 -5.223 -2.000 3.431 1.00 3.82 H new ATOM 0 HG21 ILE A 8 -2.720 -3.197 5.089 1.00 3.86 H new ATOM 0 HG22 ILE A 8 -2.864 -4.854 4.454 1.00 3.86 H new ATOM 0 HG23 ILE A 8 -2.956 -3.464 3.346 1.00 3.86 H new ATOM 0 HD11 ILE A 8 -6.791 -1.004 5.015 1.00 4.18 H new ATOM 0 HD12 ILE A 8 -7.294 -2.659 4.597 1.00 4.18 H new ATOM 0 HD13 ILE A 8 -6.505 -2.336 6.159 1.00 4.18 H new ATOM 140 N ASP A 9 -4.402 -6.439 2.235 1.00 2.04 N ATOM 141 CA ASP A 9 -3.554 -7.602 2.053 1.00 1.78 C ATOM 142 C ASP A 9 -2.108 -7.159 2.046 1.00 1.48 C ATOM 143 O ASP A 9 -1.821 -5.977 1.909 1.00 1.71 O ATOM 144 CB ASP A 9 -3.879 -8.343 0.750 1.00 2.14 C ATOM 145 CG ASP A 9 -5.176 -9.118 0.833 1.00 2.77 C ATOM 146 OD1 ASP A 9 -6.188 -8.673 0.255 1.00 3.25 O ATOM 147 OD2 ASP A 9 -5.190 -10.189 1.475 1.00 3.14 O ATOM 0 H ASP A 9 -4.701 -5.995 1.367 1.00 2.04 H new ATOM 0 HA ASP A 9 -3.734 -8.293 2.876 1.00 1.78 H new ATOM 0 HB2 ASP A 9 -3.940 -7.624 -0.067 1.00 2.14 H new ATOM 0 HB3 ASP A 9 -3.065 -9.028 0.512 1.00 2.14 H new ATOM 152 N THR A 10 -1.206 -8.099 2.216 1.00 1.31 N ATOM 153 CA THR A 10 0.214 -7.816 2.164 1.00 1.13 C ATOM 154 C THR A 10 0.662 -7.545 0.731 1.00 0.97 C ATOM 155 O THR A 10 -0.165 -7.481 -0.186 1.00 1.16 O ATOM 156 CB THR A 10 1.035 -8.966 2.766 1.00 1.34 C ATOM 157 OG1 THR A 10 0.671 -10.205 2.141 1.00 1.57 O ATOM 158 CG2 THR A 10 0.807 -9.052 4.265 1.00 1.72 C ATOM 0 H THR A 10 -1.432 -9.078 2.394 1.00 1.31 H new ATOM 0 HA THR A 10 0.391 -6.921 2.761 1.00 1.13 H new ATOM 0 HB THR A 10 2.093 -8.773 2.586 1.00 1.34 H new ATOM 0 HG1 THR A 10 1.199 -10.934 2.528 1.00 1.57 H new ATOM 0 HG21 THR A 10 1.396 -9.872 4.676 1.00 1.72 H new ATOM 0 HG22 THR A 10 1.111 -8.116 4.734 1.00 1.72 H new ATOM 0 HG23 THR A 10 -0.250 -9.230 4.463 1.00 1.72 H new ATOM 166 N CYS A 11 1.966 -7.358 0.552 1.00 0.87 N ATOM 167 CA CYS A 11 2.574 -7.111 -0.763 1.00 0.81 C ATOM 168 C CYS A 11 2.270 -8.245 -1.764 1.00 0.91 C ATOM 169 O CYS A 11 2.812 -8.274 -2.865 1.00 1.04 O ATOM 170 CB CYS A 11 4.089 -6.958 -0.580 1.00 0.89 C ATOM 171 SG CYS A 11 4.999 -6.227 -1.991 1.00 1.00 S ATOM 0 H CYS A 11 2.640 -7.373 1.317 1.00 0.87 H new ATOM 0 HA CYS A 11 2.146 -6.199 -1.178 1.00 0.81 H new ATOM 0 HB2 CYS A 11 4.268 -6.341 0.301 1.00 0.89 H new ATOM 0 HB3 CYS A 11 4.511 -7.941 -0.372 1.00 0.89 H new ATOM 176 N ARG A 12 1.425 -9.192 -1.367 1.00 1.00 N ATOM 177 CA ARG A 12 0.940 -10.219 -2.277 1.00 1.18 C ATOM 178 C ARG A 12 0.067 -9.609 -3.374 1.00 1.18 C ATOM 179 O ARG A 12 0.059 -10.088 -4.504 1.00 1.33 O ATOM 180 CB ARG A 12 0.198 -11.326 -1.540 1.00 1.40 C ATOM 181 CG ARG A 12 -0.990 -10.904 -0.711 1.00 1.59 C ATOM 182 CD ARG A 12 -1.537 -12.137 -0.037 1.00 2.13 C ATOM 183 NE ARG A 12 -2.618 -11.864 0.907 1.00 2.71 N ATOM 184 CZ ARG A 12 -3.207 -12.806 1.650 1.00 3.42 C ATOM 185 NH1 ARG A 12 -2.782 -14.062 1.600 1.00 3.70 N ATOM 186 NH2 ARG A 12 -4.222 -12.488 2.439 1.00 4.23 N ATOM 0 H ARG A 12 1.062 -9.267 -0.417 1.00 1.00 H new ATOM 0 HA ARG A 12 1.812 -10.673 -2.748 1.00 1.18 H new ATOM 0 HB2 ARG A 12 -0.141 -12.057 -2.274 1.00 1.40 H new ATOM 0 HB3 ARG A 12 0.906 -11.835 -0.887 1.00 1.40 H new ATOM 0 HG2 ARG A 12 -0.695 -10.161 0.030 1.00 1.59 H new ATOM 0 HG3 ARG A 12 -1.751 -10.442 -1.340 1.00 1.59 H new ATOM 0 HD2 ARG A 12 -1.899 -12.826 -0.800 1.00 2.13 H new ATOM 0 HD3 ARG A 12 -0.727 -12.641 0.489 1.00 2.13 H new ATOM 0 HE ARG A 12 -2.941 -10.901 1.004 1.00 2.71 H new ATOM 0 HH11 ARG A 12 -2.002 -14.313 0.992 1.00 3.70 H new ATOM 0 HH12 ARG A 12 -3.235 -14.777 2.169 1.00 3.70 H new ATOM 0 HH21 ARG A 12 -4.554 -11.524 2.480 1.00 4.23 H new ATOM 0 HH22 ARG A 12 -4.672 -13.207 3.006 1.00 4.23 H new ATOM 200 N LEU A 13 -0.665 -8.549 -3.040 1.00 1.16 N ATOM 201 CA LEU A 13 -1.399 -7.787 -4.042 1.00 1.26 C ATOM 202 C LEU A 13 -0.564 -6.580 -4.436 1.00 1.15 C ATOM 203 O LEU A 13 -0.585 -5.552 -3.763 1.00 1.77 O ATOM 204 CB LEU A 13 -2.761 -7.336 -3.498 1.00 1.81 C ATOM 205 CG LEU A 13 -3.900 -8.365 -3.571 1.00 2.19 C ATOM 206 CD1 LEU A 13 -4.175 -8.768 -5.011 1.00 2.66 C ATOM 207 CD2 LEU A 13 -3.589 -9.592 -2.728 1.00 2.43 C ATOM 0 H LEU A 13 -0.764 -8.201 -2.086 1.00 1.16 H new ATOM 0 HA LEU A 13 -1.583 -8.416 -4.913 1.00 1.26 H new ATOM 0 HB2 LEU A 13 -2.633 -7.042 -2.456 1.00 1.81 H new ATOM 0 HB3 LEU A 13 -3.070 -6.445 -4.045 1.00 1.81 H new ATOM 0 HG LEU A 13 -4.796 -7.894 -3.167 1.00 2.19 H new ATOM 0 HD11 LEU A 13 -4.985 -9.497 -5.036 1.00 2.66 H new ATOM 0 HD12 LEU A 13 -4.461 -7.888 -5.587 1.00 2.66 H new ATOM 0 HD13 LEU A 13 -3.277 -9.209 -5.443 1.00 2.66 H new ATOM 0 HD21 LEU A 13 -4.413 -10.301 -2.800 1.00 2.43 H new ATOM 0 HD22 LEU A 13 -2.674 -10.061 -3.091 1.00 2.43 H new ATOM 0 HD23 LEU A 13 -3.456 -9.295 -1.688 1.00 2.43 H new ATOM 219 N ARG A 14 0.156 -6.698 -5.536 1.00 1.25 N ATOM 220 CA ARG A 14 1.194 -5.756 -5.859 1.00 1.71 C ATOM 221 C ARG A 14 0.855 -4.870 -7.048 1.00 1.56 C ATOM 222 O ARG A 14 -0.282 -4.850 -7.524 1.00 1.81 O ATOM 223 CB ARG A 14 2.460 -6.541 -6.125 1.00 2.95 C ATOM 224 CG ARG A 14 3.486 -6.381 -5.027 1.00 3.75 C ATOM 225 CD ARG A 14 4.214 -5.058 -5.117 1.00 4.17 C ATOM 226 NE ARG A 14 5.266 -5.073 -6.132 1.00 5.09 N ATOM 227 CZ ARG A 14 6.563 -5.203 -5.853 1.00 6.02 C ATOM 228 NH1 ARG A 14 6.965 -5.392 -4.601 1.00 6.22 N ATOM 229 NH2 ARG A 14 7.457 -5.156 -6.830 1.00 7.01 N ATOM 0 H ARG A 14 0.034 -7.444 -6.220 1.00 1.25 H new ATOM 0 HA ARG A 14 1.318 -5.076 -5.016 1.00 1.71 H new ATOM 0 HB2 ARG A 14 2.212 -7.597 -6.234 1.00 2.95 H new ATOM 0 HB3 ARG A 14 2.892 -6.216 -7.071 1.00 2.95 H new ATOM 0 HG2 ARG A 14 2.994 -6.458 -4.057 1.00 3.75 H new ATOM 0 HG3 ARG A 14 4.208 -7.196 -5.084 1.00 3.75 H new ATOM 0 HD2 ARG A 14 3.500 -4.268 -5.348 1.00 4.17 H new ATOM 0 HD3 ARG A 14 4.651 -4.819 -4.147 1.00 4.17 H new ATOM 0 HE ARG A 14 4.992 -4.979 -7.110 1.00 5.09 H new ATOM 0 HH11 ARG A 14 6.280 -5.438 -3.847 1.00 6.22 H new ATOM 0 HH12 ARG A 14 7.959 -5.491 -4.394 1.00 6.22 H new ATOM 0 HH21 ARG A 14 7.152 -5.020 -7.794 1.00 7.01 H new ATOM 0 HH22 ARG A 14 8.450 -5.255 -6.618 1.00 7.01 H new ATOM 243 N ASN A 15 1.867 -4.124 -7.493 1.00 1.99 N ATOM 244 CA ASN A 15 1.746 -3.186 -8.605 1.00 2.18 C ATOM 245 C ASN A 15 0.877 -2.000 -8.229 1.00 1.42 C ATOM 246 O ASN A 15 -0.099 -1.690 -8.913 1.00 1.86 O ATOM 247 CB ASN A 15 1.205 -3.860 -9.875 1.00 3.04 C ATOM 248 CG ASN A 15 2.287 -4.567 -10.667 1.00 3.72 C ATOM 249 OD1 ASN A 15 2.948 -3.962 -11.509 1.00 4.04 O ATOM 250 ND2 ASN A 15 2.467 -5.853 -10.416 1.00 4.38 N ATOM 0 H ASN A 15 2.802 -4.156 -7.086 1.00 1.99 H new ATOM 0 HA ASN A 15 2.752 -2.828 -8.823 1.00 2.18 H new ATOM 0 HB2 ASN A 15 0.433 -4.579 -9.600 1.00 3.04 H new ATOM 0 HB3 ASN A 15 0.730 -3.109 -10.506 1.00 3.04 H new ATOM 0 HD21 ASN A 15 3.175 -6.379 -10.929 1.00 4.38 H new ATOM 0 HD22 ASN A 15 1.898 -6.319 -9.709 1.00 4.38 H new ATOM 257 N GLY A 16 1.216 -1.343 -7.126 1.00 0.94 N ATOM 258 CA GLY A 16 0.544 -0.109 -6.801 1.00 1.11 C ATOM 259 C GLY A 16 1.507 1.058 -6.708 1.00 1.12 C ATOM 260 O GLY A 16 1.239 2.093 -7.300 1.00 1.70 O ATOM 0 H GLY A 16 1.933 -1.640 -6.464 1.00 0.94 H new ATOM 0 HA2 GLY A 16 -0.210 0.103 -7.559 1.00 1.11 H new ATOM 0 HA3 GLY A 16 0.019 -0.222 -5.852 1.00 1.11 H new ATOM 264 N ILE A 17 2.601 0.880 -5.941 1.00 0.60 N ATOM 265 CA ILE A 17 3.838 1.691 -6.012 1.00 0.52 C ATOM 266 C ILE A 17 4.939 0.957 -5.223 1.00 0.41 C ATOM 267 O ILE A 17 4.643 0.290 -4.231 1.00 0.59 O ATOM 268 CB ILE A 17 3.714 3.140 -5.431 1.00 0.60 C ATOM 269 CG1 ILE A 17 2.837 4.056 -6.290 1.00 0.90 C ATOM 270 CG2 ILE A 17 5.093 3.774 -5.305 1.00 0.65 C ATOM 271 CD1 ILE A 17 3.411 4.352 -7.661 1.00 1.05 C ATOM 0 H ILE A 17 2.652 0.147 -5.233 1.00 0.60 H new ATOM 0 HA ILE A 17 4.066 1.804 -7.072 1.00 0.52 H new ATOM 0 HB ILE A 17 3.240 3.038 -4.455 1.00 0.60 H new ATOM 0 HG12 ILE A 17 1.857 3.595 -6.410 1.00 0.90 H new ATOM 0 HG13 ILE A 17 2.684 4.997 -5.761 1.00 0.90 H new ATOM 0 HG21 ILE A 17 4.995 4.781 -4.900 1.00 0.65 H new ATOM 0 HG22 ILE A 17 5.710 3.173 -4.637 1.00 0.65 H new ATOM 0 HG23 ILE A 17 5.562 3.822 -6.288 1.00 0.65 H new ATOM 0 HD11 ILE A 17 2.731 5.006 -8.207 1.00 1.05 H new ATOM 0 HD12 ILE A 17 4.378 4.843 -7.552 1.00 1.05 H new ATOM 0 HD13 ILE A 17 3.537 3.420 -8.212 1.00 1.05 H new ATOM 283 N CYS A 18 6.191 1.064 -5.640 1.00 0.42 N ATOM 284 CA CYS A 18 7.300 0.601 -4.809 1.00 0.38 C ATOM 285 C CYS A 18 8.106 1.803 -4.322 1.00 0.33 C ATOM 286 O CYS A 18 8.859 2.409 -5.085 1.00 0.39 O ATOM 287 CB CYS A 18 8.199 -0.383 -5.568 1.00 0.46 C ATOM 288 SG CYS A 18 9.717 -0.852 -4.669 1.00 1.28 S ATOM 0 H CYS A 18 6.467 1.462 -6.538 1.00 0.42 H new ATOM 0 HA CYS A 18 6.891 0.068 -3.951 1.00 0.38 H new ATOM 0 HB2 CYS A 18 7.627 -1.284 -5.789 1.00 0.46 H new ATOM 0 HB3 CYS A 18 8.478 0.060 -6.524 1.00 0.46 H new ATOM 293 N PHE A 19 7.924 2.162 -3.055 1.00 0.29 N ATOM 294 CA PHE A 19 8.566 3.347 -2.495 1.00 0.28 C ATOM 295 C PHE A 19 9.890 3.026 -1.826 1.00 0.31 C ATOM 296 O PHE A 19 9.958 2.181 -0.933 1.00 0.45 O ATOM 297 CB PHE A 19 7.654 4.035 -1.471 1.00 0.32 C ATOM 298 CG PHE A 19 6.692 5.022 -2.062 1.00 0.38 C ATOM 299 CD1 PHE A 19 5.356 4.702 -2.210 1.00 0.45 C ATOM 300 CD2 PHE A 19 7.126 6.275 -2.465 1.00 0.55 C ATOM 301 CE1 PHE A 19 4.468 5.610 -2.748 1.00 0.55 C ATOM 302 CE2 PHE A 19 6.242 7.188 -3.006 1.00 0.67 C ATOM 303 CZ PHE A 19 4.911 6.855 -3.148 1.00 0.64 C ATOM 0 H PHE A 19 7.337 1.650 -2.396 1.00 0.29 H new ATOM 0 HA PHE A 19 8.754 4.014 -3.336 1.00 0.28 H new ATOM 0 HB2 PHE A 19 7.089 3.272 -0.935 1.00 0.32 H new ATOM 0 HB3 PHE A 19 8.275 4.547 -0.736 1.00 0.32 H new ATOM 0 HD1 PHE A 19 5.003 3.729 -1.901 1.00 0.45 H new ATOM 0 HD2 PHE A 19 8.167 6.540 -2.355 1.00 0.55 H new ATOM 0 HE1 PHE A 19 3.426 5.347 -2.856 1.00 0.55 H new ATOM 0 HE2 PHE A 19 6.592 8.161 -3.317 1.00 0.67 H new ATOM 0 HZ PHE A 19 4.217 7.566 -3.571 1.00 0.64 H new ATOM 313 N PRO A 20 10.966 3.692 -2.256 1.00 0.32 N ATOM 314 CA PRO A 20 12.203 3.709 -1.506 1.00 0.37 C ATOM 315 C PRO A 20 12.117 4.765 -0.406 1.00 0.38 C ATOM 316 O PRO A 20 12.332 5.956 -0.638 1.00 0.44 O ATOM 317 CB PRO A 20 13.248 4.064 -2.563 1.00 0.45 C ATOM 318 CG PRO A 20 12.513 4.877 -3.577 1.00 0.48 C ATOM 319 CD PRO A 20 11.063 4.462 -3.508 1.00 0.44 C ATOM 0 HA PRO A 20 12.437 2.771 -1.002 1.00 0.37 H new ATOM 0 HB2 PRO A 20 14.073 4.628 -2.128 1.00 0.45 H new ATOM 0 HB3 PRO A 20 13.676 3.167 -3.011 1.00 0.45 H new ATOM 0 HG2 PRO A 20 12.620 5.942 -3.369 1.00 0.48 H new ATOM 0 HG3 PRO A 20 12.916 4.705 -4.575 1.00 0.48 H new ATOM 0 HD2 PRO A 20 10.401 5.328 -3.495 1.00 0.44 H new ATOM 0 HD3 PRO A 20 10.780 3.858 -4.370 1.00 0.44 H new ATOM 327 N GLY A 21 11.789 4.313 0.788 1.00 0.41 N ATOM 328 CA GLY A 21 11.483 5.218 1.870 1.00 0.49 C ATOM 329 C GLY A 21 10.238 4.776 2.607 1.00 0.49 C ATOM 330 O GLY A 21 10.083 3.590 2.901 1.00 0.59 O ATOM 0 H GLY A 21 11.728 3.324 1.030 1.00 0.41 H new ATOM 0 HA2 GLY A 21 12.324 5.262 2.562 1.00 0.49 H new ATOM 0 HA3 GLY A 21 11.340 6.225 1.478 1.00 0.49 H new ATOM 334 N ILE A 22 9.336 5.705 2.882 1.00 0.49 N ATOM 335 CA ILE A 22 8.118 5.381 3.619 1.00 0.53 C ATOM 336 C ILE A 22 6.870 5.887 2.909 1.00 0.49 C ATOM 337 O ILE A 22 6.893 6.913 2.229 1.00 0.68 O ATOM 338 CB ILE A 22 8.138 5.966 5.045 1.00 0.76 C ATOM 339 CG1 ILE A 22 8.481 7.460 5.006 1.00 0.90 C ATOM 340 CG2 ILE A 22 9.120 5.200 5.916 1.00 0.92 C ATOM 341 CD1 ILE A 22 8.356 8.151 6.347 1.00 1.20 C ATOM 0 H ILE A 22 9.420 6.684 2.609 1.00 0.49 H new ATOM 0 HA ILE A 22 8.086 4.293 3.673 1.00 0.53 H new ATOM 0 HB ILE A 22 7.145 5.861 5.482 1.00 0.76 H new ATOM 0 HG12 ILE A 22 9.501 7.580 4.640 1.00 0.90 H new ATOM 0 HG13 ILE A 22 7.825 7.955 4.290 1.00 0.90 H new ATOM 0 HG21 ILE A 22 9.123 5.624 6.920 1.00 0.92 H new ATOM 0 HG22 ILE A 22 8.822 4.153 5.966 1.00 0.92 H new ATOM 0 HG23 ILE A 22 10.120 5.273 5.488 1.00 0.92 H new ATOM 0 HD11 ILE A 22 8.615 9.204 6.239 1.00 1.20 H new ATOM 0 HD12 ILE A 22 7.331 8.064 6.707 1.00 1.20 H new ATOM 0 HD13 ILE A 22 9.032 7.683 7.062 1.00 1.20 H new ATOM 353 N CYS A 23 5.784 5.147 3.069 1.00 0.44 N ATOM 354 CA CYS A 23 4.494 5.552 2.582 1.00 0.47 C ATOM 355 C CYS A 23 3.724 6.248 3.686 1.00 1.01 C ATOM 356 O CYS A 23 3.775 5.829 4.846 1.00 1.44 O ATOM 357 CB CYS A 23 3.732 4.327 2.107 1.00 0.44 C ATOM 358 SG CYS A 23 4.422 3.570 0.616 1.00 1.10 S ATOM 0 H CYS A 23 5.783 4.245 3.545 1.00 0.44 H new ATOM 0 HA CYS A 23 4.618 6.245 1.750 1.00 0.47 H new ATOM 0 HB2 CYS A 23 3.719 3.586 2.906 1.00 0.44 H new ATOM 0 HB3 CYS A 23 2.696 4.607 1.915 1.00 0.44 H new ATOM 363 N ARG A 24 3.024 7.311 3.339 1.00 1.34 N ATOM 364 CA ARG A 24 2.265 8.050 4.331 1.00 2.03 C ATOM 365 C ARG A 24 0.944 8.582 3.780 1.00 1.70 C ATOM 366 O ARG A 24 -0.048 8.567 4.501 1.00 2.52 O ATOM 367 CB ARG A 24 3.126 9.191 4.874 1.00 2.84 C ATOM 368 CG ARG A 24 4.022 9.826 3.822 1.00 2.78 C ATOM 369 CD ARG A 24 4.993 10.812 4.442 1.00 3.26 C ATOM 370 NE ARG A 24 6.023 11.233 3.495 1.00 3.72 N ATOM 371 CZ ARG A 24 7.242 11.628 3.856 1.00 4.36 C ATOM 372 NH1 ARG A 24 7.576 11.670 5.140 1.00 4.62 N ATOM 373 NH2 ARG A 24 8.127 11.977 2.933 1.00 5.09 N ATOM 0 H ARG A 24 2.964 7.679 2.390 1.00 1.34 H new ATOM 0 HA ARG A 24 2.006 7.365 5.138 1.00 2.03 H new ATOM 0 HB2 ARG A 24 2.476 9.957 5.297 1.00 2.84 H new ATOM 0 HB3 ARG A 24 3.745 8.813 5.688 1.00 2.84 H new ATOM 0 HG2 ARG A 24 4.577 9.048 3.297 1.00 2.78 H new ATOM 0 HG3 ARG A 24 3.408 10.336 3.079 1.00 2.78 H new ATOM 0 HD2 ARG A 24 4.446 11.686 4.796 1.00 3.26 H new ATOM 0 HD3 ARG A 24 5.465 10.357 5.313 1.00 3.26 H new ATOM 0 HE ARG A 24 5.795 11.224 2.501 1.00 3.72 H new ATOM 0 HH11 ARG A 24 6.898 11.399 5.852 1.00 4.62 H new ATOM 0 HH12 ARG A 24 8.511 11.973 5.414 1.00 4.62 H new ATOM 0 HH21 ARG A 24 7.874 11.943 1.945 1.00 5.09 H new ATOM 0 HH22 ARG A 24 9.061 12.280 3.210 1.00 5.09 H new ATOM 387 N ARG A 25 0.925 9.020 2.511 1.00 0.74 N ATOM 388 CA ARG A 25 -0.327 9.370 1.813 1.00 0.67 C ATOM 389 C ARG A 25 -0.067 9.943 0.420 1.00 0.70 C ATOM 390 O ARG A 25 0.933 10.623 0.200 1.00 1.06 O ATOM 391 CB ARG A 25 -1.194 10.359 2.604 1.00 1.35 C ATOM 392 CG ARG A 25 -2.389 9.691 3.269 1.00 2.04 C ATOM 393 CD ARG A 25 -3.302 10.690 3.948 1.00 2.43 C ATOM 394 NE ARG A 25 -4.360 10.016 4.698 1.00 2.56 N ATOM 395 CZ ARG A 25 -5.633 10.405 4.716 1.00 3.17 C ATOM 396 NH1 ARG A 25 -6.017 11.482 4.040 1.00 3.77 N ATOM 397 NH2 ARG A 25 -6.526 9.718 5.416 1.00 3.50 N ATOM 0 H ARG A 25 1.764 9.141 1.944 1.00 0.74 H new ATOM 0 HA ARG A 25 -0.872 8.431 1.720 1.00 0.67 H new ATOM 0 HB2 ARG A 25 -0.583 10.843 3.366 1.00 1.35 H new ATOM 0 HB3 ARG A 25 -1.547 11.143 1.934 1.00 1.35 H new ATOM 0 HG2 ARG A 25 -2.955 9.135 2.521 1.00 2.04 H new ATOM 0 HG3 ARG A 25 -2.036 8.967 4.004 1.00 2.04 H new ATOM 0 HD2 ARG A 25 -2.720 11.319 4.621 1.00 2.43 H new ATOM 0 HD3 ARG A 25 -3.745 11.348 3.200 1.00 2.43 H new ATOM 0 HE ARG A 25 -4.106 9.193 5.244 1.00 2.56 H new ATOM 0 HH11 ARG A 25 -5.335 12.017 3.503 1.00 3.77 H new ATOM 0 HH12 ARG A 25 -6.994 11.774 4.058 1.00 3.77 H new ATOM 0 HH21 ARG A 25 -6.237 8.892 5.940 1.00 3.50 H new ATOM 0 HH22 ARG A 25 -7.501 10.016 5.430 1.00 3.50 H new ATOM 411 N PRO A 26 -0.966 9.653 -0.540 1.00 0.83 N ATOM 412 CA PRO A 26 -2.018 8.658 -0.364 1.00 0.67 C ATOM 413 C PRO A 26 -1.527 7.282 -0.778 1.00 0.48 C ATOM 414 O PRO A 26 -1.566 6.928 -1.958 1.00 0.57 O ATOM 415 CB PRO A 26 -3.106 9.120 -1.347 1.00 0.85 C ATOM 416 CG PRO A 26 -2.579 10.366 -1.991 1.00 1.34 C ATOM 417 CD PRO A 26 -1.088 10.318 -1.830 1.00 1.20 C ATOM 0 HA PRO A 26 -2.355 8.581 0.670 1.00 0.67 H new ATOM 0 HB2 PRO A 26 -3.310 8.352 -2.093 1.00 0.85 H new ATOM 0 HB3 PRO A 26 -4.044 9.316 -0.827 1.00 0.85 H new ATOM 0 HG2 PRO A 26 -2.856 10.408 -3.044 1.00 1.34 H new ATOM 0 HG3 PRO A 26 -2.994 11.255 -1.517 1.00 1.34 H new ATOM 0 HD2 PRO A 26 -0.605 9.757 -2.630 1.00 1.20 H new ATOM 0 HD3 PRO A 26 -0.642 11.313 -1.824 1.00 1.20 H new ATOM 425 N TYR A 27 -1.141 6.488 0.204 1.00 0.36 N ATOM 426 CA TYR A 27 -0.555 5.178 -0.038 1.00 0.34 C ATOM 427 C TYR A 27 -0.646 4.363 1.222 1.00 0.34 C ATOM 428 O TYR A 27 -0.395 4.870 2.316 1.00 0.51 O ATOM 429 CB TYR A 27 0.922 5.273 -0.458 1.00 0.37 C ATOM 430 CG TYR A 27 1.153 6.048 -1.734 1.00 0.39 C ATOM 431 CD1 TYR A 27 1.010 5.436 -2.972 1.00 0.38 C ATOM 432 CD2 TYR A 27 1.553 7.377 -1.700 1.00 0.53 C ATOM 433 CE1 TYR A 27 1.258 6.126 -4.141 1.00 0.45 C ATOM 434 CE2 TYR A 27 1.798 8.074 -2.866 1.00 0.60 C ATOM 435 CZ TYR A 27 1.503 7.505 -4.073 1.00 0.52 C ATOM 436 OH TYR A 27 1.903 8.132 -5.246 1.00 0.64 O ATOM 0 H TYR A 27 -1.224 6.731 1.191 1.00 0.36 H new ATOM 0 HA TYR A 27 -1.108 4.711 -0.853 1.00 0.34 H new ATOM 0 HB2 TYR A 27 1.488 5.742 0.347 1.00 0.37 H new ATOM 0 HB3 TYR A 27 1.319 4.265 -0.581 1.00 0.37 H new ATOM 0 HD1 TYR A 27 0.700 4.403 -3.021 1.00 0.38 H new ATOM 0 HD2 TYR A 27 1.674 7.872 -0.748 1.00 0.53 H new ATOM 0 HE1 TYR A 27 1.263 5.613 -5.091 1.00 0.45 H new ATOM 0 HE2 TYR A 27 2.222 9.067 -2.825 1.00 0.60 H new ATOM 0 HH TYR A 27 2.042 9.087 -5.075 1.00 0.64 H new ATOM 446 N TYR A 28 -0.982 3.111 1.073 1.00 0.33 N ATOM 447 CA TYR A 28 -1.058 2.225 2.210 1.00 0.35 C ATOM 448 C TYR A 28 0.033 1.175 2.100 1.00 0.33 C ATOM 449 O TYR A 28 0.186 0.531 1.060 1.00 0.33 O ATOM 450 CB TYR A 28 -2.456 1.597 2.323 1.00 0.42 C ATOM 451 CG TYR A 28 -2.924 0.838 1.097 1.00 0.44 C ATOM 452 CD1 TYR A 28 -2.800 -0.542 1.036 1.00 0.51 C ATOM 453 CD2 TYR A 28 -3.505 1.494 0.011 1.00 0.50 C ATOM 454 CE1 TYR A 28 -3.239 -1.249 -0.063 1.00 0.58 C ATOM 455 CE2 TYR A 28 -3.942 0.788 -1.093 1.00 0.57 C ATOM 456 CZ TYR A 28 -3.807 -0.583 -1.124 1.00 0.61 C ATOM 457 OH TYR A 28 -4.255 -1.294 -2.213 1.00 0.71 O ATOM 0 H TYR A 28 -1.208 2.678 0.177 1.00 0.33 H new ATOM 0 HA TYR A 28 -0.897 2.792 3.127 1.00 0.35 H new ATOM 0 HB2 TYR A 28 -2.464 0.918 3.176 1.00 0.42 H new ATOM 0 HB3 TYR A 28 -3.175 2.387 2.538 1.00 0.42 H new ATOM 0 HD1 TYR A 28 -2.352 -1.072 1.864 1.00 0.51 H new ATOM 0 HD2 TYR A 28 -3.614 2.568 0.034 1.00 0.50 H new ATOM 0 HE1 TYR A 28 -3.137 -2.324 -0.091 1.00 0.58 H new ATOM 0 HE2 TYR A 28 -4.387 1.308 -1.928 1.00 0.57 H new ATOM 0 HH TYR A 28 -4.630 -0.676 -2.875 1.00 0.71 H new ATOM 467 N TRP A 29 0.806 1.040 3.164 1.00 0.33 N ATOM 468 CA TRP A 29 1.953 0.148 3.178 1.00 0.34 C ATOM 469 C TRP A 29 1.510 -1.310 3.256 1.00 0.37 C ATOM 470 O TRP A 29 0.863 -1.729 4.219 1.00 0.40 O ATOM 471 CB TRP A 29 2.869 0.504 4.356 1.00 0.39 C ATOM 472 CG TRP A 29 4.088 -0.361 4.479 1.00 0.40 C ATOM 473 CD1 TRP A 29 5.304 -0.164 3.892 1.00 0.40 C ATOM 474 CD2 TRP A 29 4.208 -1.558 5.249 1.00 0.44 C ATOM 475 NE1 TRP A 29 6.168 -1.166 4.248 1.00 0.44 N ATOM 476 CE2 TRP A 29 5.518 -2.036 5.080 1.00 0.46 C ATOM 477 CE3 TRP A 29 3.331 -2.271 6.065 1.00 0.48 C ATOM 478 CZ2 TRP A 29 5.971 -3.197 5.697 1.00 0.50 C ATOM 479 CZ3 TRP A 29 3.779 -3.425 6.675 1.00 0.53 C ATOM 480 CH2 TRP A 29 5.091 -3.878 6.488 1.00 0.54 C ATOM 0 H TRP A 29 0.657 1.543 4.039 1.00 0.33 H new ATOM 0 HA TRP A 29 2.507 0.274 2.248 1.00 0.34 H new ATOM 0 HB2 TRP A 29 3.185 1.542 4.254 1.00 0.39 H new ATOM 0 HB3 TRP A 29 2.295 0.435 5.280 1.00 0.39 H new ATOM 0 HD1 TRP A 29 5.550 0.662 3.241 1.00 0.40 H new ATOM 0 HE1 TRP A 29 7.138 -1.250 3.943 1.00 0.44 H new ATOM 0 HE3 TRP A 29 2.319 -1.926 6.217 1.00 0.48 H new ATOM 0 HZ2 TRP A 29 6.983 -3.547 5.556 1.00 0.50 H new ATOM 0 HZ3 TRP A 29 3.107 -3.988 7.306 1.00 0.53 H new ATOM 0 HH2 TRP A 29 5.413 -4.784 6.979 1.00 0.54 H new ATOM 491 N ILE A 30 1.834 -2.067 2.222 1.00 0.37 N ATOM 492 CA ILE A 30 1.550 -3.486 2.190 1.00 0.40 C ATOM 493 C ILE A 30 2.847 -4.283 2.009 1.00 0.41 C ATOM 494 O ILE A 30 3.306 -4.515 0.898 1.00 0.43 O ATOM 495 CB ILE A 30 0.537 -3.823 1.065 1.00 0.44 C ATOM 496 CG1 ILE A 30 0.999 -3.284 -0.298 1.00 0.50 C ATOM 497 CG2 ILE A 30 -0.818 -3.240 1.413 1.00 0.48 C ATOM 498 CD1 ILE A 30 0.091 -3.662 -1.446 1.00 0.72 C ATOM 0 H ILE A 30 2.299 -1.715 1.386 1.00 0.37 H new ATOM 0 HA ILE A 30 1.099 -3.768 3.142 1.00 0.40 H new ATOM 0 HB ILE A 30 0.469 -4.908 0.987 1.00 0.44 H new ATOM 0 HG12 ILE A 30 1.067 -2.197 -0.244 1.00 0.50 H new ATOM 0 HG13 ILE A 30 2.003 -3.656 -0.504 1.00 0.50 H new ATOM 0 HG21 ILE A 30 -1.530 -3.477 0.622 1.00 0.48 H new ATOM 0 HG22 ILE A 30 -1.166 -3.665 2.354 1.00 0.48 H new ATOM 0 HG23 ILE A 30 -0.734 -2.158 1.513 1.00 0.48 H new ATOM 0 HD11 ILE A 30 0.484 -3.245 -2.373 1.00 0.72 H new ATOM 0 HD12 ILE A 30 0.042 -4.748 -1.529 1.00 0.72 H new ATOM 0 HD13 ILE A 30 -0.908 -3.266 -1.265 1.00 0.72 H new ATOM 510 N GLY A 31 3.416 -4.727 3.118 1.00 0.43 N ATOM 511 CA GLY A 31 4.674 -5.463 3.077 1.00 0.47 C ATOM 512 C GLY A 31 5.833 -4.633 2.541 1.00 0.41 C ATOM 513 O GLY A 31 5.705 -3.425 2.341 1.00 0.41 O ATOM 0 H GLY A 31 3.032 -4.593 4.053 1.00 0.43 H new ATOM 0 HA2 GLY A 31 4.918 -5.811 4.081 1.00 0.47 H new ATOM 0 HA3 GLY A 31 4.550 -6.349 2.454 1.00 0.47 H new ATOM 517 N THR A 32 6.968 -5.271 2.296 1.00 0.44 N ATOM 518 CA THR A 32 8.171 -4.541 1.923 1.00 0.42 C ATOM 519 C THR A 32 8.558 -4.740 0.458 1.00 0.42 C ATOM 520 O THR A 32 8.306 -5.790 -0.137 1.00 0.53 O ATOM 521 CB THR A 32 9.361 -4.935 2.819 1.00 0.47 C ATOM 522 OG1 THR A 32 9.479 -6.363 2.885 1.00 0.62 O ATOM 523 CG2 THR A 32 9.191 -4.368 4.219 1.00 0.53 C ATOM 0 H THR A 32 7.082 -6.283 2.348 1.00 0.44 H new ATOM 0 HA THR A 32 7.934 -3.487 2.067 1.00 0.42 H new ATOM 0 HB THR A 32 10.269 -4.520 2.382 1.00 0.47 H new ATOM 0 HG1 THR A 32 10.239 -6.602 3.455 1.00 0.62 H new ATOM 0 HG21 THR A 32 10.042 -4.658 4.835 1.00 0.53 H new ATOM 0 HG22 THR A 32 9.135 -3.281 4.167 1.00 0.53 H new ATOM 0 HG23 THR A 32 8.274 -4.758 4.661 1.00 0.53 H new ATOM 531 N CYS A 33 9.153 -3.699 -0.108 1.00 0.44 N ATOM 532 CA CYS A 33 9.705 -3.725 -1.451 1.00 0.45 C ATOM 533 C CYS A 33 11.211 -3.503 -1.335 1.00 0.53 C ATOM 534 O CYS A 33 11.724 -3.444 -0.225 1.00 0.94 O ATOM 535 CB CYS A 33 9.049 -2.638 -2.312 1.00 0.52 C ATOM 536 SG CYS A 33 9.385 -2.772 -4.098 1.00 1.07 S ATOM 0 H CYS A 33 9.266 -2.801 0.362 1.00 0.44 H new ATOM 0 HA CYS A 33 9.509 -4.682 -1.934 1.00 0.45 H new ATOM 0 HB2 CYS A 33 7.971 -2.672 -2.156 1.00 0.52 H new ATOM 0 HB3 CYS A 33 9.391 -1.663 -1.964 1.00 0.52 H new ATOM 541 N ASN A 34 11.921 -3.403 -2.453 1.00 0.51 N ATOM 542 CA ASN A 34 13.370 -3.184 -2.431 1.00 0.61 C ATOM 543 C ASN A 34 14.103 -4.375 -1.802 1.00 0.72 C ATOM 544 O ASN A 34 14.316 -5.390 -2.465 1.00 1.54 O ATOM 545 CB ASN A 34 13.721 -1.872 -1.703 1.00 0.73 C ATOM 546 CG ASN A 34 13.433 -0.638 -2.538 1.00 0.80 C ATOM 547 OD1 ASN A 34 13.532 -0.663 -3.766 1.00 1.42 O ATOM 548 ND2 ASN A 34 13.079 0.457 -1.879 1.00 0.76 N ATOM 0 H ASN A 34 11.520 -3.470 -3.389 1.00 0.51 H new ATOM 0 HA ASN A 34 13.707 -3.095 -3.464 1.00 0.61 H new ATOM 0 HB2 ASN A 34 13.155 -1.816 -0.773 1.00 0.73 H new ATOM 0 HB3 ASN A 34 14.777 -1.883 -1.433 1.00 0.73 H new ATOM 0 HD21 ASN A 34 12.878 1.317 -2.389 1.00 0.76 H new ATOM 0 HD22 ASN A 34 13.008 0.439 -0.862 1.00 0.76 H new ATOM 555 N ASN A 35 14.437 -4.275 -0.514 1.00 0.89 N ATOM 556 CA ASN A 35 15.175 -5.337 0.179 1.00 1.02 C ATOM 557 C ASN A 35 15.360 -4.996 1.657 1.00 1.00 C ATOM 558 O ASN A 35 16.372 -4.410 2.047 1.00 1.49 O ATOM 559 CB ASN A 35 16.548 -5.559 -0.470 1.00 1.31 C ATOM 560 CG ASN A 35 17.321 -6.698 0.170 1.00 1.98 C ATOM 561 OD1 ASN A 35 16.740 -7.673 0.645 1.00 2.54 O ATOM 562 ND2 ASN A 35 18.639 -6.576 0.193 1.00 2.53 N ATOM 0 H ASN A 35 14.209 -3.471 0.071 1.00 0.89 H new ATOM 0 HA ASN A 35 14.590 -6.253 0.097 1.00 1.02 H new ATOM 0 HB2 ASN A 35 16.414 -5.767 -1.531 1.00 1.31 H new ATOM 0 HB3 ASN A 35 17.133 -4.642 -0.396 1.00 1.31 H new ATOM 0 HD21 ASN A 35 19.212 -7.307 0.616 1.00 2.53 H new ATOM 0 HD22 ASN A 35 19.082 -5.751 -0.212 1.00 2.53 H new ATOM 569 N GLY A 36 14.370 -5.332 2.468 1.00 0.95 N ATOM 570 CA GLY A 36 14.451 -5.078 3.897 1.00 1.12 C ATOM 571 C GLY A 36 13.802 -3.763 4.226 1.00 0.91 C ATOM 572 O GLY A 36 12.868 -3.687 5.027 1.00 1.05 O ATOM 0 H GLY A 36 13.505 -5.779 2.163 1.00 0.95 H new ATOM 0 HA2 GLY A 36 13.960 -5.882 4.445 1.00 1.12 H new ATOM 0 HA3 GLY A 36 15.494 -5.067 4.214 1.00 1.12 H new ATOM 576 N ILE A 37 14.308 -2.726 3.589 1.00 0.76 N ATOM 577 CA ILE A 37 13.627 -1.450 3.527 1.00 0.74 C ATOM 578 C ILE A 37 12.527 -1.551 2.472 1.00 0.92 C ATOM 579 O ILE A 37 11.965 -2.627 2.281 1.00 1.87 O ATOM 580 CB ILE A 37 14.598 -0.289 3.191 1.00 0.82 C ATOM 581 CG1 ILE A 37 15.897 -0.788 2.540 1.00 1.12 C ATOM 582 CG2 ILE A 37 14.907 0.519 4.440 1.00 1.32 C ATOM 583 CD1 ILE A 37 15.725 -1.302 1.127 1.00 1.36 C ATOM 0 H ILE A 37 15.203 -2.745 3.100 1.00 0.76 H new ATOM 0 HA ILE A 37 13.201 -1.225 4.505 1.00 0.74 H new ATOM 0 HB ILE A 37 14.098 0.351 2.464 1.00 0.82 H new ATOM 0 HG12 ILE A 37 16.622 0.025 2.533 1.00 1.12 H new ATOM 0 HG13 ILE A 37 16.316 -1.584 3.156 1.00 1.12 H new ATOM 0 HG21 ILE A 37 15.590 1.331 4.189 1.00 1.32 H new ATOM 0 HG22 ILE A 37 13.983 0.934 4.843 1.00 1.32 H new ATOM 0 HG23 ILE A 37 15.370 -0.127 5.186 1.00 1.32 H new ATOM 0 HD11 ILE A 37 16.689 -1.635 0.741 1.00 1.36 H new ATOM 0 HD12 ILE A 37 15.026 -2.138 1.127 1.00 1.36 H new ATOM 0 HD13 ILE A 37 15.337 -0.504 0.494 1.00 1.36 H new ATOM 595 N GLY A 38 12.206 -0.458 1.798 1.00 0.49 N ATOM 596 CA GLY A 38 11.269 -0.528 0.705 1.00 0.67 C ATOM 597 C GLY A 38 9.841 -0.634 1.161 1.00 0.51 C ATOM 598 O GLY A 38 9.413 -1.651 1.705 1.00 0.79 O ATOM 0 H GLY A 38 12.578 0.472 1.990 1.00 0.49 H new ATOM 0 HA2 GLY A 38 11.380 0.359 0.081 1.00 0.67 H new ATOM 0 HA3 GLY A 38 11.510 -1.389 0.082 1.00 0.67 H new ATOM 602 N SER A 39 9.097 0.410 0.921 1.00 0.39 N ATOM 603 CA SER A 39 7.698 0.420 1.239 1.00 0.42 C ATOM 604 C SER A 39 6.892 -0.078 0.047 1.00 0.41 C ATOM 605 O SER A 39 6.668 0.652 -0.922 1.00 0.50 O ATOM 606 CB SER A 39 7.287 1.831 1.646 1.00 0.46 C ATOM 607 OG SER A 39 7.789 2.151 2.935 1.00 1.25 O ATOM 0 H SER A 39 9.442 1.273 0.502 1.00 0.39 H new ATOM 0 HA SER A 39 7.498 -0.250 2.075 1.00 0.42 H new ATOM 0 HB2 SER A 39 7.662 2.549 0.916 1.00 0.46 H new ATOM 0 HB3 SER A 39 6.200 1.913 1.644 1.00 0.46 H new ATOM 0 HG SER A 39 8.684 2.540 2.850 1.00 1.25 H new ATOM 613 N CYS A 40 6.508 -1.347 0.103 1.00 0.40 N ATOM 614 CA CYS A 40 5.621 -1.914 -0.895 1.00 0.41 C ATOM 615 C CYS A 40 4.225 -1.419 -0.601 1.00 0.38 C ATOM 616 O CYS A 40 3.607 -1.849 0.356 1.00 0.47 O ATOM 617 CB CYS A 40 5.656 -3.450 -0.861 1.00 0.50 C ATOM 618 SG CYS A 40 4.475 -4.258 -1.995 1.00 0.87 S ATOM 0 H CYS A 40 6.799 -2.000 0.830 1.00 0.40 H new ATOM 0 HA CYS A 40 5.940 -1.605 -1.890 1.00 0.41 H new ATOM 0 HB2 CYS A 40 6.664 -3.784 -1.108 1.00 0.50 H new ATOM 0 HB3 CYS A 40 5.450 -3.783 0.156 1.00 0.50 H new ATOM 623 N CYS A 41 3.760 -0.462 -1.367 1.00 0.39 N ATOM 624 CA CYS A 41 2.453 0.098 -1.131 1.00 0.42 C ATOM 625 C CYS A 41 1.641 0.101 -2.406 1.00 0.52 C ATOM 626 O CYS A 41 2.118 -0.312 -3.461 1.00 1.02 O ATOM 627 CB CYS A 41 2.603 1.516 -0.607 1.00 0.50 C ATOM 628 SG CYS A 41 3.791 1.657 0.758 1.00 0.89 S ATOM 0 H CYS A 41 4.265 -0.057 -2.155 1.00 0.39 H new ATOM 0 HA CYS A 41 1.931 -0.511 -0.393 1.00 0.42 H new ATOM 0 HB2 CYS A 41 2.919 2.166 -1.423 1.00 0.50 H new ATOM 0 HB3 CYS A 41 1.631 1.876 -0.271 1.00 0.50 H new ATOM 633 N ALA A 42 0.413 0.554 -2.310 1.00 0.37 N ATOM 634 CA ALA A 42 -0.406 0.728 -3.483 1.00 0.42 C ATOM 635 C ALA A 42 -1.099 2.072 -3.435 1.00 0.38 C ATOM 636 O ALA A 42 -1.519 2.523 -2.368 1.00 0.40 O ATOM 637 CB ALA A 42 -1.388 -0.425 -3.617 1.00 0.55 C ATOM 0 H ALA A 42 -0.039 0.808 -1.432 1.00 0.37 H new ATOM 0 HA ALA A 42 0.223 0.717 -4.373 1.00 0.42 H new ATOM 0 HB1 ALA A 42 -2.000 -0.280 -4.507 1.00 0.55 H new ATOM 0 HB2 ALA A 42 -0.839 -1.363 -3.703 1.00 0.55 H new ATOM 0 HB3 ALA A 42 -2.030 -0.460 -2.737 1.00 0.55 H new ATOM 643 N ARG A 43 -1.167 2.726 -4.590 1.00 0.39 N ATOM 644 CA ARG A 43 -1.691 4.080 -4.673 1.00 0.40 C ATOM 645 C ARG A 43 -3.148 4.144 -4.246 1.00 0.41 C ATOM 646 O ARG A 43 -4.040 3.631 -4.926 1.00 0.46 O ATOM 647 CB ARG A 43 -1.551 4.633 -6.088 1.00 0.48 C ATOM 648 CG ARG A 43 -1.957 6.092 -6.195 1.00 1.10 C ATOM 649 CD ARG A 43 -2.031 6.544 -7.638 1.00 1.40 C ATOM 650 NE ARG A 43 -2.414 7.949 -7.747 1.00 2.15 N ATOM 651 CZ ARG A 43 -2.731 8.554 -8.891 1.00 2.88 C ATOM 652 NH1 ARG A 43 -2.688 7.887 -10.038 1.00 3.08 N ATOM 653 NH2 ARG A 43 -3.085 9.834 -8.888 1.00 3.86 N ATOM 0 H ARG A 43 -0.864 2.337 -5.483 1.00 0.39 H new ATOM 0 HA ARG A 43 -1.103 4.691 -3.989 1.00 0.40 H new ATOM 0 HB2 ARG A 43 -0.517 4.524 -6.415 1.00 0.48 H new ATOM 0 HB3 ARG A 43 -2.164 4.040 -6.767 1.00 0.48 H new ATOM 0 HG2 ARG A 43 -2.926 6.237 -5.717 1.00 1.10 H new ATOM 0 HG3 ARG A 43 -1.240 6.711 -5.655 1.00 1.10 H new ATOM 0 HD2 ARG A 43 -1.063 6.393 -8.116 1.00 1.40 H new ATOM 0 HD3 ARG A 43 -2.752 5.928 -8.175 1.00 1.40 H new ATOM 0 HE ARG A 43 -2.441 8.504 -6.891 1.00 2.15 H new ATOM 0 HH11 ARG A 43 -2.411 6.905 -10.047 1.00 3.08 H new ATOM 0 HH12 ARG A 43 -2.932 8.356 -10.910 1.00 3.08 H new ATOM 0 HH21 ARG A 43 -3.114 10.353 -8.010 1.00 3.86 H new ATOM 0 HH22 ARG A 43 -3.328 10.298 -9.763 1.00 3.86 H new ATOM 667 N GLY A 44 -3.374 4.786 -3.118 1.00 0.44 N ATOM 668 CA GLY A 44 -4.716 4.957 -2.615 1.00 0.50 C ATOM 669 C GLY A 44 -4.821 4.645 -1.150 1.00 0.76 C ATOM 670 O GLY A 44 -3.842 4.763 -0.412 1.00 1.54 O ATOM 0 H GLY A 44 -2.645 5.196 -2.535 1.00 0.44 H new ATOM 0 HA2 GLY A 44 -5.039 5.983 -2.789 1.00 0.50 H new ATOM 0 HA3 GLY A 44 -5.395 4.311 -3.171 1.00 0.50 H new ATOM 674 N TRP A 45 -6.004 4.236 -0.727 1.00 0.65 N ATOM 675 CA TRP A 45 -6.223 3.897 0.656 1.00 0.99 C ATOM 676 C TRP A 45 -7.197 2.742 0.771 1.00 1.09 C ATOM 677 O TRP A 45 -8.349 2.835 0.344 1.00 1.30 O ATOM 678 CB TRP A 45 -6.750 5.100 1.433 1.00 1.43 C ATOM 679 CG TRP A 45 -6.481 4.979 2.894 1.00 1.21 C ATOM 680 CD1 TRP A 45 -7.372 4.697 3.887 1.00 1.42 C ATOM 681 CD2 TRP A 45 -5.208 5.112 3.517 1.00 1.01 C ATOM 682 NE1 TRP A 45 -6.723 4.654 5.097 1.00 1.36 N ATOM 683 CE2 TRP A 45 -5.392 4.908 4.894 1.00 1.20 C ATOM 684 CE3 TRP A 45 -3.928 5.390 3.036 1.00 0.99 C ATOM 685 CZ2 TRP A 45 -4.337 4.970 5.798 1.00 1.46 C ATOM 686 CZ3 TRP A 45 -2.882 5.451 3.935 1.00 1.31 C ATOM 687 CH2 TRP A 45 -3.093 5.242 5.304 1.00 1.55 C ATOM 0 H TRP A 45 -6.823 4.133 -1.326 1.00 0.65 H new ATOM 0 HA TRP A 45 -5.267 3.598 1.085 1.00 0.99 H new ATOM 0 HB2 TRP A 45 -6.286 6.010 1.052 1.00 1.43 H new ATOM 0 HB3 TRP A 45 -7.823 5.197 1.268 1.00 1.43 H new ATOM 0 HD1 TRP A 45 -8.430 4.532 3.744 1.00 1.42 H new ATOM 0 HE1 TRP A 45 -7.160 4.464 5.999 1.00 1.36 H new ATOM 0 HE3 TRP A 45 -3.759 5.554 1.982 1.00 0.99 H new ATOM 0 HZ2 TRP A 45 -4.496 4.809 6.854 1.00 1.46 H new ATOM 0 HZ3 TRP A 45 -1.885 5.663 3.577 1.00 1.31 H new ATOM 0 HH2 TRP A 45 -2.255 5.297 5.983 1.00 1.55 H new ATOM 698 N ARG A 46 -6.724 1.654 1.341 1.00 1.37 N ATOM 699 CA ARG A 46 -7.554 0.504 1.591 1.00 1.74 C ATOM 700 C ARG A 46 -8.198 0.613 2.966 1.00 2.07 C ATOM 701 O ARG A 46 -7.502 0.835 3.957 1.00 2.48 O ATOM 702 CB ARG A 46 -6.701 -0.748 1.499 1.00 2.09 C ATOM 703 CG ARG A 46 -7.127 -1.692 0.396 1.00 2.17 C ATOM 704 CD ARG A 46 -6.144 -2.832 0.250 1.00 2.21 C ATOM 705 NE ARG A 46 -6.739 -3.991 -0.400 1.00 2.18 N ATOM 706 CZ ARG A 46 -6.386 -4.452 -1.604 1.00 2.83 C ATOM 707 NH1 ARG A 46 -5.509 -3.792 -2.354 1.00 3.53 N ATOM 708 NH2 ARG A 46 -6.928 -5.569 -2.071 1.00 3.25 N ATOM 0 H ARG A 46 -5.755 1.546 1.642 1.00 1.37 H new ATOM 0 HA ARG A 46 -8.349 0.454 0.847 1.00 1.74 H new ATOM 0 HB2 ARG A 46 -5.663 -0.459 1.337 1.00 2.09 H new ATOM 0 HB3 ARG A 46 -6.740 -1.275 2.452 1.00 2.09 H new ATOM 0 HG2 ARG A 46 -8.119 -2.088 0.614 1.00 2.17 H new ATOM 0 HG3 ARG A 46 -7.201 -1.148 -0.545 1.00 2.17 H new ATOM 0 HD2 ARG A 46 -5.283 -2.496 -0.328 1.00 2.21 H new ATOM 0 HD3 ARG A 46 -5.775 -3.119 1.234 1.00 2.21 H new ATOM 0 HE ARG A 46 -7.478 -4.487 0.099 1.00 2.18 H new ATOM 0 HH11 ARG A 46 -5.097 -2.924 -2.012 1.00 3.53 H new ATOM 0 HH12 ARG A 46 -5.248 -4.154 -3.271 1.00 3.53 H new ATOM 0 HH21 ARG A 46 -7.614 -6.076 -1.511 1.00 3.25 H new ATOM 0 HH22 ARG A 46 -6.659 -5.921 -2.990 1.00 3.25 H new ATOM 722 N SER A 47 -9.522 0.474 3.005 1.00 2.31 N ATOM 723 CA SER A 47 -10.292 0.567 4.241 1.00 2.87 C ATOM 724 C SER A 47 -10.118 1.943 4.889 1.00 3.50 C ATOM 725 O SER A 47 -9.416 2.048 5.920 1.00 4.01 O ATOM 726 CB SER A 47 -9.885 -0.551 5.206 1.00 2.99 C ATOM 727 OG SER A 47 -9.990 -1.823 4.581 1.00 3.44 O ATOM 728 OXT SER A 47 -10.675 2.923 4.346 1.00 3.91 O ATOM 0 H SER A 47 -10.091 0.293 2.178 1.00 2.31 H new ATOM 0 HA SER A 47 -11.348 0.444 4.001 1.00 2.87 H new ATOM 0 HB2 SER A 47 -8.861 -0.391 5.544 1.00 2.99 H new ATOM 0 HB3 SER A 47 -10.521 -0.522 6.091 1.00 2.99 H new ATOM 0 HG SER A 47 -9.724 -2.522 5.214 1.00 3.44 H new TER 734 SER A 47