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= 0.0181 USER MOD Single : A 15 ASN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 180:sc= -0.0803 USER MOD Single : A 32 THR OG1 : rot 152:sc= 0.00375 USER MOD Single : A 34 ASN : amide:sc= -8.16! C(o=-8.2!,f=-3.3!) USER MOD Single : A 35 ASN : amide:sc= -0.0144 K(o=-0.014,f=-0.98) USER MOD Single : A 39 SER OG : rot 105:sc= 0.915 USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -16.223 5.739 -3.930 1.00 5.70 N HETATM 2 CA PCA A 1 -15.194 4.686 -3.831 1.00 5.13 C HETATM 3 CB PCA A 1 -15.806 3.462 -3.138 1.00 5.02 C HETATM 4 CG PCA A 1 -17.236 3.843 -2.902 1.00 5.64 C HETATM 5 CD PCA A 1 -17.324 5.278 -3.377 1.00 5.99 C HETATM 6 OE PCA A 1 -18.219 6.022 -2.968 1.00 6.64 O HETATM 7 C PCA A 1 -14.687 4.296 -5.214 1.00 5.46 C HETATM 8 O PCA A 1 -15.455 3.808 -6.045 1.00 5.99 O HETATM 0 H2 PCA A 1 -16.555 5.990 -2.977 1.00 5.70 H new HETATM 0 HA PCA A 1 -14.350 5.062 -3.253 1.00 5.13 H new HETATM 0 HB2 PCA A 1 -15.730 2.572 -3.763 1.00 5.02 H new HETATM 0 HB3 PCA A 1 -15.295 3.239 -2.202 1.00 5.02 H new HETATM 0 HG2 PCA A 1 -17.916 3.198 -3.457 1.00 5.64 H new HETATM 0 HG3 PCA A 1 -17.502 3.756 -1.849 1.00 5.64 H new ATOM 16 N PRO A 2 -13.386 4.503 -5.488 1.00 5.46 N ATOM 17 CA PRO A 2 -12.776 4.107 -6.756 1.00 6.08 C ATOM 18 C PRO A 2 -12.648 2.599 -6.808 1.00 6.14 C ATOM 19 O PRO A 2 -12.976 1.958 -7.806 1.00 6.85 O ATOM 20 CB PRO A 2 -11.390 4.771 -6.732 1.00 6.33 C ATOM 21 CG PRO A 2 -11.391 5.668 -5.538 1.00 5.89 C ATOM 22 CD PRO A 2 -12.397 5.093 -4.586 1.00 5.23 C ATOM 0 HA PRO A 2 -13.359 4.407 -7.626 1.00 6.08 H new ATOM 0 HB2 PRO A 2 -10.599 4.024 -6.660 1.00 6.33 H new ATOM 0 HB3 PRO A 2 -11.211 5.337 -7.646 1.00 6.33 H new ATOM 0 HG2 PRO A 2 -10.402 5.710 -5.081 1.00 5.89 H new ATOM 0 HG3 PRO A 2 -11.657 6.688 -5.817 1.00 5.89 H new ATOM 0 HD2 PRO A 2 -11.952 4.347 -3.928 1.00 5.23 H new ATOM 0 HD3 PRO A 2 -12.836 5.860 -3.948 1.00 5.23 H new ATOM 30 N PHE A 3 -12.175 2.052 -5.704 1.00 5.51 N ATOM 31 CA PHE A 3 -12.182 0.626 -5.479 1.00 5.56 C ATOM 32 C PHE A 3 -12.880 0.384 -4.148 1.00 5.09 C ATOM 33 O PHE A 3 -13.079 1.329 -3.379 1.00 4.70 O ATOM 34 CB PHE A 3 -10.751 0.066 -5.455 1.00 5.47 C ATOM 35 CG PHE A 3 -10.076 0.190 -4.118 1.00 4.67 C ATOM 36 CD1 PHE A 3 -9.897 -0.917 -3.306 1.00 4.43 C ATOM 37 CD2 PHE A 3 -9.605 1.420 -3.684 1.00 4.34 C ATOM 38 CE1 PHE A 3 -9.261 -0.801 -2.088 1.00 3.85 C ATOM 39 CE2 PHE A 3 -8.970 1.541 -2.466 1.00 3.86 C ATOM 40 CZ PHE A 3 -8.863 0.411 -1.634 1.00 3.59 C ATOM 0 H PHE A 3 -11.774 2.591 -4.936 1.00 5.51 H new ATOM 0 HA PHE A 3 -12.707 0.115 -6.286 1.00 5.56 H new ATOM 0 HB2 PHE A 3 -10.777 -0.985 -5.743 1.00 5.47 H new ATOM 0 HB3 PHE A 3 -10.154 0.587 -6.203 1.00 5.47 H new ATOM 0 HD1 PHE A 3 -10.259 -1.881 -3.630 1.00 4.43 H new ATOM 0 HD2 PHE A 3 -9.737 2.293 -4.307 1.00 4.34 H new ATOM 0 HE1 PHE A 3 -9.079 -1.683 -1.492 1.00 3.85 H new ATOM 0 HE2 PHE A 3 -8.560 2.490 -2.155 1.00 3.86 H new ATOM 0 HZ PHE A 3 -8.464 0.510 -0.635 1.00 3.59 H new ATOM 50 N ILE A 4 -13.264 -0.848 -3.874 1.00 5.38 N ATOM 51 CA ILE A 4 -13.949 -1.154 -2.630 1.00 5.21 C ATOM 52 C ILE A 4 -12.953 -1.519 -1.538 1.00 4.49 C ATOM 53 O ILE A 4 -12.218 -2.499 -1.668 1.00 4.63 O ATOM 54 CB ILE A 4 -14.966 -2.306 -2.809 1.00 6.15 C ATOM 55 CG1 ILE A 4 -16.025 -1.930 -3.853 1.00 6.46 C ATOM 56 CG2 ILE A 4 -15.625 -2.660 -1.481 1.00 6.56 C ATOM 57 CD1 ILE A 4 -16.826 -0.694 -3.500 1.00 6.59 C ATOM 0 H ILE A 4 -13.116 -1.648 -4.489 1.00 5.38 H new ATOM 0 HA ILE A 4 -14.492 -0.256 -2.335 1.00 5.21 H new ATOM 0 HB ILE A 4 -14.427 -3.184 -3.164 1.00 6.15 H new ATOM 0 HG12 ILE A 4 -15.534 -1.770 -4.813 1.00 6.46 H new ATOM 0 HG13 ILE A 4 -16.709 -2.769 -3.981 1.00 6.46 H new ATOM 0 HG21 ILE A 4 -16.336 -3.472 -1.633 1.00 6.56 H new ATOM 0 HG22 ILE A 4 -14.862 -2.974 -0.768 1.00 6.56 H new ATOM 0 HG23 ILE A 4 -16.149 -1.787 -1.091 1.00 6.56 H new ATOM 0 HD11 ILE A 4 -17.553 -0.494 -4.287 1.00 6.59 H new ATOM 0 HD12 ILE A 4 -17.348 -0.856 -2.557 1.00 6.59 H new ATOM 0 HD13 ILE A 4 -16.154 0.159 -3.402 1.00 6.59 H new ATOM 69 N PRO A 5 -12.899 -0.720 -0.453 1.00 3.89 N ATOM 70 CA PRO A 5 -12.014 -0.987 0.680 1.00 3.34 C ATOM 71 C PRO A 5 -12.259 -2.364 1.282 1.00 3.70 C ATOM 72 O PRO A 5 -13.281 -2.607 1.927 1.00 4.30 O ATOM 73 CB PRO A 5 -12.359 0.113 1.694 1.00 3.41 C ATOM 74 CG PRO A 5 -13.665 0.667 1.241 1.00 3.97 C ATOM 75 CD PRO A 5 -13.680 0.510 -0.248 1.00 3.99 C ATOM 0 HA PRO A 5 -10.965 -0.981 0.383 1.00 3.34 H new ATOM 0 HB2 PRO A 5 -12.432 -0.291 2.704 1.00 3.41 H new ATOM 0 HB3 PRO A 5 -11.590 0.885 1.714 1.00 3.41 H new ATOM 0 HG2 PRO A 5 -14.497 0.132 1.699 1.00 3.97 H new ATOM 0 HG3 PRO A 5 -13.765 1.715 1.525 1.00 3.97 H new ATOM 0 HD2 PRO A 5 -14.695 0.414 -0.635 1.00 3.99 H new ATOM 0 HD3 PRO A 5 -13.227 1.365 -0.750 1.00 3.99 H new ATOM 83 N ARG A 6 -11.311 -3.252 1.061 1.00 3.62 N ATOM 84 CA ARG A 6 -11.393 -4.617 1.543 1.00 4.03 C ATOM 85 C ARG A 6 -10.437 -4.806 2.715 1.00 3.50 C ATOM 86 O ARG A 6 -9.639 -3.911 2.990 1.00 2.92 O ATOM 87 CB ARG A 6 -11.068 -5.568 0.386 1.00 4.53 C ATOM 88 CG ARG A 6 -12.163 -5.604 -0.667 1.00 5.20 C ATOM 89 CD ARG A 6 -11.675 -6.172 -1.987 1.00 5.63 C ATOM 90 NE ARG A 6 -12.764 -6.261 -2.955 1.00 5.97 N ATOM 91 CZ ARG A 6 -12.762 -5.679 -4.154 1.00 6.47 C ATOM 92 NH1 ARG A 6 -11.707 -4.987 -4.569 1.00 6.66 N ATOM 93 NH2 ARG A 6 -13.827 -5.791 -4.939 1.00 7.04 N ATOM 0 H ARG A 6 -10.458 -3.047 0.540 1.00 3.62 H new ATOM 0 HA ARG A 6 -12.399 -4.838 1.901 1.00 4.03 H new ATOM 0 HB2 ARG A 6 -10.132 -5.261 -0.080 1.00 4.53 H new ATOM 0 HB3 ARG A 6 -10.914 -6.573 0.779 1.00 4.53 H new ATOM 0 HG2 ARG A 6 -12.996 -6.205 -0.301 1.00 5.20 H new ATOM 0 HG3 ARG A 6 -12.544 -4.595 -0.827 1.00 5.20 H new ATOM 0 HD2 ARG A 6 -10.880 -5.542 -2.386 1.00 5.63 H new ATOM 0 HD3 ARG A 6 -11.247 -7.161 -1.825 1.00 5.63 H new ATOM 0 HE ARG A 6 -13.585 -6.808 -2.695 1.00 5.97 H new ATOM 0 HH11 ARG A 6 -10.888 -4.897 -3.968 1.00 6.66 H new ATOM 0 HH12 ARG A 6 -11.716 -4.546 -5.489 1.00 6.66 H new ATOM 0 HH21 ARG A 6 -14.640 -6.320 -4.623 1.00 7.04 H new ATOM 0 HH22 ARG A 6 -13.832 -5.348 -5.858 1.00 7.04 H new ATOM 107 N PRO A 7 -10.527 -5.935 3.450 1.00 3.92 N ATOM 108 CA PRO A 7 -9.603 -6.257 4.542 1.00 3.63 C ATOM 109 C PRO A 7 -8.154 -5.927 4.196 1.00 3.02 C ATOM 110 O PRO A 7 -7.717 -6.115 3.061 1.00 3.30 O ATOM 111 CB PRO A 7 -9.781 -7.774 4.736 1.00 4.43 C ATOM 112 CG PRO A 7 -10.780 -8.211 3.710 1.00 5.21 C ATOM 113 CD PRO A 7 -11.541 -6.983 3.309 1.00 4.91 C ATOM 0 HA PRO A 7 -9.819 -5.675 5.438 1.00 3.63 H new ATOM 0 HB2 PRO A 7 -8.834 -8.297 4.605 1.00 4.43 H new ATOM 0 HB3 PRO A 7 -10.133 -7.999 5.743 1.00 4.43 H new ATOM 0 HG2 PRO A 7 -10.282 -8.658 2.849 1.00 5.21 H new ATOM 0 HG3 PRO A 7 -11.450 -8.967 4.118 1.00 5.21 H new ATOM 0 HD2 PRO A 7 -11.917 -7.052 2.288 1.00 4.91 H new ATOM 0 HD3 PRO A 7 -12.401 -6.807 3.955 1.00 4.91 H new ATOM 121 N ILE A 8 -7.427 -5.422 5.180 1.00 2.69 N ATOM 122 CA ILE A 8 -6.053 -4.986 4.987 1.00 2.58 C ATOM 123 C ILE A 8 -5.191 -6.151 4.513 1.00 2.13 C ATOM 124 O ILE A 8 -4.950 -7.109 5.248 1.00 2.28 O ATOM 125 CB ILE A 8 -5.461 -4.373 6.284 1.00 3.30 C ATOM 126 CG1 ILE A 8 -6.100 -3.011 6.602 1.00 3.82 C ATOM 127 CG2 ILE A 8 -3.949 -4.221 6.173 1.00 3.86 C ATOM 128 CD1 ILE A 8 -7.540 -3.084 7.072 1.00 4.18 C ATOM 0 H ILE A 8 -7.772 -5.303 6.133 1.00 2.69 H new ATOM 0 HA ILE A 8 -6.055 -4.209 4.223 1.00 2.58 H new ATOM 0 HB ILE A 8 -5.688 -5.059 7.100 1.00 3.30 H new ATOM 0 HG12 ILE A 8 -5.506 -2.516 7.370 1.00 3.82 H new ATOM 0 HG13 ILE A 8 -6.054 -2.386 5.710 1.00 3.82 H new ATOM 0 HG21 ILE A 8 -3.558 -3.789 7.094 1.00 3.86 H new ATOM 0 HG22 ILE A 8 -3.496 -5.199 6.010 1.00 3.86 H new ATOM 0 HG23 ILE A 8 -3.710 -3.566 5.335 1.00 3.86 H new ATOM 0 HD11 ILE A 8 -7.909 -2.078 7.273 1.00 4.18 H new ATOM 0 HD12 ILE A 8 -8.152 -3.547 6.298 1.00 4.18 H new ATOM 0 HD13 ILE A 8 -7.596 -3.679 7.983 1.00 4.18 H new ATOM 140 N ASP A 9 -4.758 -6.064 3.266 1.00 2.04 N ATOM 141 CA ASP A 9 -4.020 -7.138 2.623 1.00 1.78 C ATOM 142 C ASP A 9 -2.532 -6.837 2.638 1.00 1.48 C ATOM 143 O ASP A 9 -2.113 -5.742 3.004 1.00 1.71 O ATOM 144 CB ASP A 9 -4.493 -7.357 1.184 1.00 2.14 C ATOM 145 CG ASP A 9 -4.490 -8.826 0.796 1.00 2.77 C ATOM 146 OD1 ASP A 9 -5.554 -9.350 0.398 1.00 3.25 O ATOM 147 OD2 ASP A 9 -3.419 -9.464 0.880 1.00 3.14 O ATOM 0 H ASP A 9 -4.908 -5.248 2.672 1.00 2.04 H new ATOM 0 HA ASP A 9 -4.208 -8.053 3.185 1.00 1.78 H new ATOM 0 HB2 ASP A 9 -5.499 -6.955 1.069 1.00 2.14 H new ATOM 0 HB3 ASP A 9 -3.848 -6.802 0.503 1.00 2.14 H new ATOM 152 N THR A 10 -1.744 -7.829 2.286 1.00 1.31 N ATOM 153 CA THR A 10 -0.298 -7.719 2.304 1.00 1.13 C ATOM 154 C THR A 10 0.234 -7.238 0.955 1.00 0.97 C ATOM 155 O THR A 10 -0.552 -6.912 0.059 1.00 1.16 O ATOM 156 CB THR A 10 0.343 -9.064 2.682 1.00 1.34 C ATOM 157 OG1 THR A 10 -0.259 -10.126 1.927 1.00 1.57 O ATOM 158 CG2 THR A 10 0.175 -9.326 4.169 1.00 1.72 C ATOM 0 H THR A 10 -2.087 -8.739 1.978 1.00 1.31 H new ATOM 0 HA THR A 10 -0.029 -6.980 3.059 1.00 1.13 H new ATOM 0 HB THR A 10 1.407 -9.022 2.450 1.00 1.34 H new ATOM 0 HG1 THR A 10 0.157 -10.979 2.173 1.00 1.57 H new ATOM 0 HG21 THR A 10 0.633 -10.282 4.424 1.00 1.72 H new ATOM 0 HG22 THR A 10 0.657 -8.530 4.736 1.00 1.72 H new ATOM 0 HG23 THR A 10 -0.886 -9.355 4.416 1.00 1.72 H new ATOM 166 N CYS A 11 1.563 -7.167 0.823 1.00 0.87 N ATOM 167 CA CYS A 11 2.224 -6.783 -0.437 1.00 0.81 C ATOM 168 C CYS A 11 1.862 -7.741 -1.588 1.00 0.91 C ATOM 169 O CYS A 11 2.457 -7.702 -2.661 1.00 1.04 O ATOM 170 CB CYS A 11 3.743 -6.758 -0.235 1.00 0.89 C ATOM 171 SG CYS A 11 4.718 -6.150 -1.662 1.00 1.00 S ATOM 0 H CYS A 11 2.212 -7.373 1.582 1.00 0.87 H new ATOM 0 HA CYS A 11 1.871 -5.789 -0.712 1.00 0.81 H new ATOM 0 HB2 CYS A 11 3.967 -6.132 0.629 1.00 0.89 H new ATOM 0 HB3 CYS A 11 4.077 -7.767 0.007 1.00 0.89 H new ATOM 176 N ARG A 12 0.907 -8.624 -1.339 1.00 1.00 N ATOM 177 CA ARG A 12 0.278 -9.414 -2.382 1.00 1.18 C ATOM 178 C ARG A 12 -0.244 -8.486 -3.484 1.00 1.18 C ATOM 179 O ARG A 12 -0.155 -8.809 -4.670 1.00 1.33 O ATOM 180 CB ARG A 12 -0.848 -10.253 -1.758 1.00 1.40 C ATOM 181 CG ARG A 12 -2.210 -10.117 -2.421 1.00 1.59 C ATOM 182 CD ARG A 12 -2.478 -11.217 -3.446 1.00 2.13 C ATOM 183 NE ARG A 12 -1.768 -11.002 -4.708 1.00 2.71 N ATOM 184 CZ ARG A 12 -1.882 -11.790 -5.778 1.00 3.42 C ATOM 185 NH1 ARG A 12 -2.650 -12.872 -5.738 1.00 3.70 N ATOM 186 NH2 ARG A 12 -1.228 -11.491 -6.892 1.00 4.23 N ATOM 0 H ARG A 12 0.546 -8.812 -0.404 1.00 1.00 H new ATOM 0 HA ARG A 12 0.998 -10.093 -2.838 1.00 1.18 H new ATOM 0 HB2 ARG A 12 -0.553 -11.302 -1.785 1.00 1.40 H new ATOM 0 HB3 ARG A 12 -0.945 -9.976 -0.708 1.00 1.40 H new ATOM 0 HG2 ARG A 12 -2.986 -10.142 -1.656 1.00 1.59 H new ATOM 0 HG3 ARG A 12 -2.276 -9.145 -2.911 1.00 1.59 H new ATOM 0 HD2 ARG A 12 -2.181 -12.178 -3.027 1.00 2.13 H new ATOM 0 HD3 ARG A 12 -3.549 -11.272 -3.642 1.00 2.13 H new ATOM 0 HE ARG A 12 -1.145 -10.197 -4.773 1.00 2.71 H new ATOM 0 HH11 ARG A 12 -3.158 -13.106 -4.885 1.00 3.70 H new ATOM 0 HH12 ARG A 12 -2.732 -13.470 -6.560 1.00 3.70 H new ATOM 0 HH21 ARG A 12 -0.639 -10.659 -6.930 1.00 4.23 H new ATOM 0 HH22 ARG A 12 -1.314 -12.093 -7.711 1.00 4.23 H new ATOM 200 N LEU A 13 -0.781 -7.331 -3.090 1.00 1.16 N ATOM 201 CA LEU A 13 -1.151 -6.304 -4.054 1.00 1.26 C ATOM 202 C LEU A 13 0.101 -5.582 -4.514 1.00 1.15 C ATOM 203 O LEU A 13 0.873 -5.084 -3.697 1.00 1.77 O ATOM 204 CB LEU A 13 -2.141 -5.294 -3.469 1.00 1.81 C ATOM 205 CG LEU A 13 -3.606 -5.731 -3.470 1.00 2.19 C ATOM 206 CD1 LEU A 13 -3.863 -6.780 -2.406 1.00 2.66 C ATOM 207 CD2 LEU A 13 -4.512 -4.532 -3.277 1.00 2.43 C ATOM 0 H LEU A 13 -0.967 -7.088 -2.117 1.00 1.16 H new ATOM 0 HA LEU A 13 -1.642 -6.793 -4.895 1.00 1.26 H new ATOM 0 HB2 LEU A 13 -1.846 -5.075 -2.443 1.00 1.81 H new ATOM 0 HB3 LEU A 13 -2.057 -4.363 -4.030 1.00 1.81 H new ATOM 0 HG LEU A 13 -3.829 -6.180 -4.438 1.00 2.19 H new ATOM 0 HD11 LEU A 13 -4.913 -7.072 -2.429 1.00 2.66 H new ATOM 0 HD12 LEU A 13 -3.239 -7.653 -2.597 1.00 2.66 H new ATOM 0 HD13 LEU A 13 -3.622 -6.370 -1.425 1.00 2.66 H new ATOM 0 HD21 LEU A 13 -5.552 -4.858 -3.280 1.00 2.43 H new ATOM 0 HD22 LEU A 13 -4.284 -4.053 -2.325 1.00 2.43 H new ATOM 0 HD23 LEU A 13 -4.352 -3.821 -4.088 1.00 2.43 H new ATOM 219 N ARG A 14 0.315 -5.520 -5.814 1.00 1.25 N ATOM 220 CA ARG A 14 1.576 -5.023 -6.325 1.00 1.71 C ATOM 221 C ARG A 14 1.409 -4.040 -7.458 1.00 1.56 C ATOM 222 O ARG A 14 0.301 -3.829 -7.963 1.00 1.81 O ATOM 223 CB ARG A 14 2.451 -6.189 -6.750 1.00 2.95 C ATOM 224 CG ARG A 14 2.983 -6.950 -5.571 1.00 3.75 C ATOM 225 CD ARG A 14 4.046 -6.146 -4.872 1.00 4.17 C ATOM 226 NE ARG A 14 5.258 -6.027 -5.681 1.00 5.09 N ATOM 227 CZ ARG A 14 6.419 -5.563 -5.228 1.00 6.02 C ATOM 228 NH1 ARG A 14 6.529 -5.145 -3.974 1.00 6.22 N ATOM 229 NH2 ARG A 14 7.470 -5.519 -6.035 1.00 7.01 N ATOM 0 H ARG A 14 -0.358 -5.803 -6.526 1.00 1.25 H new ATOM 0 HA ARG A 14 2.059 -4.475 -5.516 1.00 1.71 H new ATOM 0 HB2 ARG A 14 1.875 -6.861 -7.386 1.00 2.95 H new ATOM 0 HB3 ARG A 14 3.283 -5.819 -7.348 1.00 2.95 H new ATOM 0 HG2 ARG A 14 2.172 -7.175 -4.878 1.00 3.75 H new ATOM 0 HG3 ARG A 14 3.395 -7.904 -5.900 1.00 3.75 H new ATOM 0 HD2 ARG A 14 3.660 -5.152 -4.647 1.00 4.17 H new ATOM 0 HD3 ARG A 14 4.290 -6.616 -3.919 1.00 4.17 H new ATOM 0 HE ARG A 14 5.210 -6.319 -6.657 1.00 5.09 H new ATOM 0 HH11 ARG A 14 5.721 -5.179 -3.352 1.00 6.22 H new ATOM 0 HH12 ARG A 14 7.422 -4.790 -3.631 1.00 6.22 H new ATOM 0 HH21 ARG A 14 7.386 -5.840 -6.999 1.00 7.01 H new ATOM 0 HH22 ARG A 14 8.362 -5.164 -5.691 1.00 7.01 H new ATOM 243 N ASN A 15 2.535 -3.437 -7.832 1.00 1.99 N ATOM 244 CA ASN A 15 2.590 -2.418 -8.858 1.00 2.18 C ATOM 245 C ASN A 15 1.817 -1.184 -8.435 1.00 1.42 C ATOM 246 O ASN A 15 1.436 -0.367 -9.277 1.00 1.86 O ATOM 247 CB ASN A 15 2.065 -2.947 -10.187 1.00 3.04 C ATOM 248 CG ASN A 15 3.032 -3.898 -10.870 1.00 3.72 C ATOM 249 OD1 ASN A 15 3.825 -4.576 -10.217 1.00 4.04 O ATOM 250 ND2 ASN A 15 2.973 -3.954 -12.191 1.00 4.38 N ATOM 0 H ASN A 15 3.443 -3.651 -7.420 1.00 1.99 H new ATOM 0 HA ASN A 15 3.635 -2.140 -8.994 1.00 2.18 H new ATOM 0 HB2 ASN A 15 1.118 -3.459 -10.019 1.00 3.04 H new ATOM 0 HB3 ASN A 15 1.860 -2.107 -10.851 1.00 3.04 H new ATOM 0 HD21 ASN A 15 3.599 -4.575 -12.704 1.00 4.38 H new ATOM 0 HD22 ASN A 15 2.302 -3.376 -12.696 1.00 4.38 H new ATOM 257 N GLY A 16 1.584 -1.032 -7.133 1.00 0.94 N ATOM 258 CA GLY A 16 0.861 0.129 -6.689 1.00 1.11 C ATOM 259 C GLY A 16 1.784 1.306 -6.481 1.00 1.12 C ATOM 260 O GLY A 16 1.501 2.380 -6.993 1.00 1.70 O ATOM 0 H GLY A 16 1.878 -1.678 -6.401 1.00 0.94 H new ATOM 0 HA2 GLY A 16 0.099 0.388 -7.424 1.00 1.11 H new ATOM 0 HA3 GLY A 16 0.342 -0.098 -5.758 1.00 1.11 H new ATOM 264 N ILE A 17 2.862 1.086 -5.709 1.00 0.60 N ATOM 265 CA ILE A 17 4.111 1.870 -5.724 1.00 0.52 C ATOM 266 C ILE A 17 5.159 1.100 -4.908 1.00 0.41 C ATOM 267 O ILE A 17 4.815 0.478 -3.904 1.00 0.59 O ATOM 268 CB ILE A 17 4.003 3.310 -5.124 1.00 0.60 C ATOM 269 CG1 ILE A 17 3.185 4.260 -6.000 1.00 0.90 C ATOM 270 CG2 ILE A 17 5.391 3.903 -4.929 1.00 0.65 C ATOM 271 CD1 ILE A 17 3.790 4.530 -7.361 1.00 1.05 C ATOM 0 H ILE A 17 2.889 0.326 -5.029 1.00 0.60 H new ATOM 0 HA ILE A 17 4.376 1.997 -6.774 1.00 0.52 H new ATOM 0 HB ILE A 17 3.488 3.206 -4.169 1.00 0.60 H new ATOM 0 HG12 ILE A 17 2.187 3.842 -6.135 1.00 0.90 H new ATOM 0 HG13 ILE A 17 3.065 5.207 -5.474 1.00 0.90 H new ATOM 0 HG21 ILE A 17 5.303 4.906 -4.511 1.00 0.65 H new ATOM 0 HG22 ILE A 17 5.963 3.274 -4.247 1.00 0.65 H new ATOM 0 HG23 ILE A 17 5.903 3.954 -5.890 1.00 0.65 H new ATOM 0 HD11 ILE A 17 3.147 5.212 -7.916 1.00 1.05 H new ATOM 0 HD12 ILE A 17 4.776 4.979 -7.238 1.00 1.05 H new ATOM 0 HD13 ILE A 17 3.884 3.593 -7.910 1.00 1.05 H new ATOM 283 N CYS A 18 6.416 1.128 -5.312 1.00 0.42 N ATOM 284 CA CYS A 18 7.483 0.668 -4.431 1.00 0.38 C ATOM 285 C CYS A 18 8.318 1.851 -3.959 1.00 0.33 C ATOM 286 O CYS A 18 9.181 2.353 -4.682 1.00 0.39 O ATOM 287 CB CYS A 18 8.366 -0.384 -5.105 1.00 0.46 C ATOM 288 SG CYS A 18 7.755 -2.093 -4.915 1.00 1.28 S ATOM 0 H CYS A 18 6.724 1.457 -6.227 1.00 0.42 H new ATOM 0 HA CYS A 18 7.020 0.192 -3.567 1.00 0.38 H new ATOM 0 HB2 CYS A 18 8.444 -0.152 -6.167 1.00 0.46 H new ATOM 0 HB3 CYS A 18 9.372 -0.320 -4.690 1.00 0.46 H new ATOM 293 N PHE A 19 8.038 2.305 -2.746 1.00 0.29 N ATOM 294 CA PHE A 19 8.734 3.442 -2.166 1.00 0.28 C ATOM 295 C PHE A 19 9.984 2.997 -1.438 1.00 0.31 C ATOM 296 O PHE A 19 9.965 2.011 -0.715 1.00 0.45 O ATOM 297 CB PHE A 19 7.830 4.182 -1.169 1.00 0.32 C ATOM 298 CG PHE A 19 6.779 5.056 -1.791 1.00 0.38 C ATOM 299 CD1 PHE A 19 5.437 4.737 -1.669 1.00 0.45 C ATOM 300 CD2 PHE A 19 7.132 6.203 -2.483 1.00 0.55 C ATOM 301 CE1 PHE A 19 4.465 5.546 -2.224 1.00 0.55 C ATOM 302 CE2 PHE A 19 6.165 7.014 -3.044 1.00 0.67 C ATOM 303 CZ PHE A 19 4.830 6.686 -2.914 1.00 0.64 C ATOM 0 H PHE A 19 7.326 1.898 -2.140 1.00 0.29 H new ATOM 0 HA PHE A 19 9.005 4.108 -2.985 1.00 0.28 H new ATOM 0 HB2 PHE A 19 7.339 3.446 -0.532 1.00 0.32 H new ATOM 0 HB3 PHE A 19 8.456 4.797 -0.522 1.00 0.32 H new ATOM 0 HD1 PHE A 19 5.147 3.845 -1.134 1.00 0.45 H new ATOM 0 HD2 PHE A 19 8.175 6.466 -2.585 1.00 0.55 H new ATOM 0 HE1 PHE A 19 3.422 5.288 -2.119 1.00 0.55 H new ATOM 0 HE2 PHE A 19 6.453 7.904 -3.584 1.00 0.67 H new ATOM 0 HZ PHE A 19 4.072 7.320 -3.351 1.00 0.64 H new ATOM 313 N PRO A 20 11.101 3.693 -1.637 1.00 0.32 N ATOM 314 CA PRO A 20 12.239 3.555 -0.763 1.00 0.37 C ATOM 315 C PRO A 20 12.113 4.530 0.405 1.00 0.38 C ATOM 316 O PRO A 20 12.426 5.716 0.294 1.00 0.44 O ATOM 317 CB PRO A 20 13.409 3.879 -1.687 1.00 0.45 C ATOM 318 CG PRO A 20 12.859 4.855 -2.681 1.00 0.48 C ATOM 319 CD PRO A 20 11.363 4.634 -2.741 1.00 0.44 C ATOM 0 HA PRO A 20 12.348 2.574 -0.300 1.00 0.37 H new ATOM 0 HB2 PRO A 20 14.243 4.309 -1.132 1.00 0.45 H new ATOM 0 HB3 PRO A 20 13.783 2.982 -2.180 1.00 0.45 H new ATOM 0 HG2 PRO A 20 13.085 5.878 -2.382 1.00 0.48 H new ATOM 0 HG3 PRO A 20 13.311 4.702 -3.661 1.00 0.48 H new ATOM 0 HD2 PRO A 20 10.815 5.567 -2.609 1.00 0.44 H new ATOM 0 HD3 PRO A 20 11.058 4.218 -3.701 1.00 0.44 H new ATOM 327 N GLY A 21 11.630 4.016 1.520 1.00 0.41 N ATOM 328 CA GLY A 21 11.268 4.856 2.637 1.00 0.49 C ATOM 329 C GLY A 21 9.936 4.432 3.214 1.00 0.49 C ATOM 330 O GLY A 21 9.814 3.316 3.716 1.00 0.59 O ATOM 0 H GLY A 21 11.480 3.019 1.673 1.00 0.41 H new ATOM 0 HA2 GLY A 21 12.038 4.799 3.406 1.00 0.49 H new ATOM 0 HA3 GLY A 21 11.216 5.896 2.315 1.00 0.49 H new ATOM 334 N ILE A 22 8.931 5.301 3.119 1.00 0.49 N ATOM 335 CA ILE A 22 7.594 4.992 3.628 1.00 0.53 C ATOM 336 C ILE A 22 6.497 5.627 2.774 1.00 0.49 C ATOM 337 O ILE A 22 6.704 6.658 2.128 1.00 0.68 O ATOM 338 CB ILE A 22 7.396 5.469 5.089 1.00 0.76 C ATOM 339 CG1 ILE A 22 7.799 6.941 5.236 1.00 0.90 C ATOM 340 CG2 ILE A 22 8.171 4.593 6.059 1.00 0.92 C ATOM 341 CD1 ILE A 22 7.516 7.517 6.609 1.00 1.20 C ATOM 0 H ILE A 22 9.016 6.225 2.695 1.00 0.49 H new ATOM 0 HA ILE A 22 7.515 3.906 3.586 1.00 0.53 H new ATOM 0 HB ILE A 22 6.338 5.380 5.334 1.00 0.76 H new ATOM 0 HG12 ILE A 22 8.863 7.040 5.023 1.00 0.90 H new ATOM 0 HG13 ILE A 22 7.268 7.530 4.488 1.00 0.90 H new ATOM 0 HG21 ILE A 22 8.014 4.950 7.077 1.00 0.92 H new ATOM 0 HG22 ILE A 22 7.822 3.564 5.978 1.00 0.92 H new ATOM 0 HG23 ILE A 22 9.233 4.636 5.819 1.00 0.92 H new ATOM 0 HD11 ILE A 22 7.828 8.561 6.637 1.00 1.20 H new ATOM 0 HD12 ILE A 22 6.448 7.451 6.818 1.00 1.20 H new ATOM 0 HD13 ILE A 22 8.068 6.953 7.361 1.00 1.20 H new ATOM 353 N CYS A 23 5.338 4.984 2.774 1.00 0.44 N ATOM 354 CA CYS A 23 4.128 5.541 2.190 1.00 0.47 C ATOM 355 C CYS A 23 3.438 6.403 3.229 1.00 1.01 C ATOM 356 O CYS A 23 3.447 6.063 4.413 1.00 1.44 O ATOM 357 CB CYS A 23 3.171 4.415 1.776 1.00 0.44 C ATOM 358 SG CYS A 23 3.830 2.741 2.050 1.00 1.10 S ATOM 0 H CYS A 23 5.211 4.057 3.181 1.00 0.44 H new ATOM 0 HA CYS A 23 4.393 6.130 1.312 1.00 0.47 H new ATOM 0 HB2 CYS A 23 2.239 4.522 2.331 1.00 0.44 H new ATOM 0 HB3 CYS A 23 2.928 4.530 0.720 1.00 0.44 H new ATOM 363 N ARG A 24 2.855 7.515 2.815 1.00 1.34 N ATOM 364 CA ARG A 24 2.056 8.296 3.747 1.00 2.03 C ATOM 365 C ARG A 24 0.700 8.684 3.162 1.00 1.70 C ATOM 366 O ARG A 24 -0.299 8.614 3.876 1.00 2.52 O ATOM 367 CB ARG A 24 2.820 9.550 4.190 1.00 2.84 C ATOM 368 CG ARG A 24 3.337 10.396 3.040 1.00 2.78 C ATOM 369 CD ARG A 24 4.021 11.657 3.537 1.00 3.26 C ATOM 370 NE ARG A 24 4.594 12.434 2.439 1.00 3.72 N ATOM 371 CZ ARG A 24 5.051 13.677 2.564 1.00 4.36 C ATOM 372 NH1 ARG A 24 4.993 14.298 3.736 1.00 4.62 N ATOM 373 NH2 ARG A 24 5.563 14.299 1.511 1.00 5.09 N ATOM 0 H ARG A 24 2.915 7.890 1.869 1.00 1.34 H new ATOM 0 HA ARG A 24 1.868 7.664 4.615 1.00 2.03 H new ATOM 0 HB2 ARG A 24 2.166 10.161 4.812 1.00 2.84 H new ATOM 0 HB3 ARG A 24 3.662 9.249 4.813 1.00 2.84 H new ATOM 0 HG2 ARG A 24 4.038 9.812 2.444 1.00 2.78 H new ATOM 0 HG3 ARG A 24 2.509 10.665 2.384 1.00 2.78 H new ATOM 0 HD2 ARG A 24 3.302 12.271 4.080 1.00 3.26 H new ATOM 0 HD3 ARG A 24 4.808 11.390 4.242 1.00 3.26 H new ATOM 0 HE ARG A 24 4.647 11.995 1.520 1.00 3.72 H new ATOM 0 HH11 ARG A 24 4.597 13.822 4.546 1.00 4.62 H new ATOM 0 HH12 ARG A 24 5.345 15.251 3.826 1.00 4.62 H new ATOM 0 HH21 ARG A 24 5.605 13.824 0.609 1.00 5.09 H new ATOM 0 HH22 ARG A 24 5.914 15.252 1.603 1.00 5.09 H new ATOM 387 N ARG A 25 0.651 9.038 1.867 1.00 0.74 N ATOM 388 CA ARG A 25 -0.622 9.303 1.173 1.00 0.67 C ATOM 389 C ARG A 25 -0.403 9.823 -0.249 1.00 0.70 C ATOM 390 O ARG A 25 0.560 10.545 -0.508 1.00 1.06 O ATOM 391 CB ARG A 25 -1.498 10.296 1.949 1.00 1.35 C ATOM 392 CG ARG A 25 -2.740 9.649 2.541 1.00 2.04 C ATOM 393 CD ARG A 25 -3.385 10.521 3.601 1.00 2.43 C ATOM 394 NE ARG A 25 -4.563 9.875 4.181 1.00 2.56 N ATOM 395 CZ ARG A 25 -4.647 9.456 5.445 1.00 3.17 C ATOM 396 NH1 ARG A 25 -3.618 9.597 6.273 1.00 3.77 N ATOM 397 NH2 ARG A 25 -5.763 8.886 5.877 1.00 3.50 N ATOM 0 H ARG A 25 1.477 9.147 1.279 1.00 0.74 H new ATOM 0 HA ARG A 25 -1.139 8.345 1.117 1.00 0.67 H new ATOM 0 HB2 ARG A 25 -0.910 10.743 2.750 1.00 1.35 H new ATOM 0 HB3 ARG A 25 -1.798 11.106 1.284 1.00 1.35 H new ATOM 0 HG2 ARG A 25 -3.460 9.452 1.747 1.00 2.04 H new ATOM 0 HG3 ARG A 25 -2.474 8.686 2.976 1.00 2.04 H new ATOM 0 HD2 ARG A 25 -2.661 10.735 4.388 1.00 2.43 H new ATOM 0 HD3 ARG A 25 -3.671 11.477 3.163 1.00 2.43 H new ATOM 0 HE ARG A 25 -5.374 9.736 3.579 1.00 2.56 H new ATOM 0 HH11 ARG A 25 -2.754 10.029 5.944 1.00 3.77 H new ATOM 0 HH12 ARG A 25 -3.692 9.274 7.238 1.00 3.77 H new ATOM 0 HH21 ARG A 25 -6.554 8.769 5.244 1.00 3.50 H new ATOM 0 HH22 ARG A 25 -5.831 8.564 6.843 1.00 3.50 H new ATOM 411 N PRO A 26 -1.287 9.451 -1.191 1.00 0.83 N ATOM 412 CA PRO A 26 -2.306 8.431 -0.966 1.00 0.67 C ATOM 413 C PRO A 26 -1.769 7.047 -1.297 1.00 0.48 C ATOM 414 O PRO A 26 -1.770 6.633 -2.459 1.00 0.57 O ATOM 415 CB PRO A 26 -3.399 8.802 -1.986 1.00 0.85 C ATOM 416 CG PRO A 26 -2.911 10.032 -2.689 1.00 1.34 C ATOM 417 CD PRO A 26 -1.421 10.039 -2.518 1.00 1.20 C ATOM 0 HA PRO A 26 -2.648 8.401 0.069 1.00 0.67 H new ATOM 0 HB2 PRO A 26 -3.565 7.989 -2.693 1.00 0.85 H new ATOM 0 HB3 PRO A 26 -4.350 8.989 -1.487 1.00 0.85 H new ATOM 0 HG2 PRO A 26 -3.183 10.013 -3.744 1.00 1.34 H new ATOM 0 HG3 PRO A 26 -3.358 10.930 -2.261 1.00 1.34 H new ATOM 0 HD2 PRO A 26 -0.916 9.449 -3.283 1.00 1.20 H new ATOM 0 HD3 PRO A 26 -1.006 11.046 -2.566 1.00 1.20 H new ATOM 425 N TYR A 27 -1.370 6.319 -0.267 1.00 0.36 N ATOM 426 CA TYR A 27 -0.768 5.001 -0.421 1.00 0.34 C ATOM 427 C TYR A 27 -0.841 4.289 0.904 1.00 0.34 C ATOM 428 O TYR A 27 -0.528 4.876 1.938 1.00 0.51 O ATOM 429 CB TYR A 27 0.711 5.079 -0.836 1.00 0.37 C ATOM 430 CG TYR A 27 0.973 5.887 -2.085 1.00 0.39 C ATOM 431 CD1 TYR A 27 0.896 5.302 -3.343 1.00 0.38 C ATOM 432 CD2 TYR A 27 1.326 7.224 -2.005 1.00 0.53 C ATOM 433 CE1 TYR A 27 1.167 6.027 -4.485 1.00 0.45 C ATOM 434 CE2 TYR A 27 1.595 7.955 -3.145 1.00 0.60 C ATOM 435 CZ TYR A 27 1.394 7.392 -4.380 1.00 0.52 C ATOM 436 OH TYR A 27 1.789 8.084 -5.515 1.00 0.64 O ATOM 0 H TYR A 27 -1.454 6.624 0.703 1.00 0.36 H new ATOM 0 HA TYR A 27 -1.314 4.474 -1.203 1.00 0.34 H new ATOM 0 HB2 TYR A 27 1.283 5.510 -0.014 1.00 0.37 H new ATOM 0 HB3 TYR A 27 1.086 4.067 -0.989 1.00 0.37 H new ATOM 0 HD1 TYR A 27 0.619 4.262 -3.428 1.00 0.38 H new ATOM 0 HD2 TYR A 27 1.392 7.701 -1.038 1.00 0.53 H new ATOM 0 HE1 TYR A 27 1.202 5.539 -5.448 1.00 0.45 H new ATOM 0 HE2 TYR A 27 1.963 8.967 -3.065 1.00 0.60 H new ATOM 0 HH TYR A 27 1.911 9.031 -5.295 1.00 0.64 H new ATOM 446 N TYR A 28 -1.219 3.038 0.886 1.00 0.33 N ATOM 447 CA TYR A 28 -1.248 2.276 2.111 1.00 0.35 C ATOM 448 C TYR A 28 -0.125 1.256 2.120 1.00 0.33 C ATOM 449 O TYR A 28 0.087 0.529 1.144 1.00 0.33 O ATOM 450 CB TYR A 28 -2.621 1.627 2.354 1.00 0.42 C ATOM 451 CG TYR A 28 -3.152 0.746 1.239 1.00 0.44 C ATOM 452 CD1 TYR A 28 -3.092 -0.640 1.339 1.00 0.51 C ATOM 453 CD2 TYR A 28 -3.754 1.295 0.108 1.00 0.50 C ATOM 454 CE1 TYR A 28 -3.618 -1.452 0.353 1.00 0.58 C ATOM 455 CE2 TYR A 28 -4.273 0.486 -0.886 1.00 0.57 C ATOM 456 CZ TYR A 28 -4.204 -0.885 -0.756 1.00 0.61 C ATOM 457 OH TYR A 28 -4.748 -1.695 -1.726 1.00 0.71 O ATOM 0 H TYR A 28 -1.508 2.529 0.051 1.00 0.33 H new ATOM 0 HA TYR A 28 -1.087 2.963 2.942 1.00 0.35 H new ATOM 0 HB2 TYR A 28 -2.561 1.030 3.264 1.00 0.42 H new ATOM 0 HB3 TYR A 28 -3.346 2.419 2.540 1.00 0.42 H new ATOM 0 HD1 TYR A 28 -2.626 -1.090 2.203 1.00 0.51 H new ATOM 0 HD2 TYR A 28 -3.816 2.368 0.007 1.00 0.50 H new ATOM 0 HE1 TYR A 28 -3.570 -2.526 0.452 1.00 0.58 H new ATOM 0 HE2 TYR A 28 -4.730 0.926 -1.760 1.00 0.57 H new ATOM 0 HH TYR A 28 -5.123 -1.141 -2.442 1.00 0.71 H new ATOM 467 N TRP A 29 0.617 1.261 3.215 1.00 0.33 N ATOM 468 CA TRP A 29 1.776 0.403 3.386 1.00 0.34 C ATOM 469 C TRP A 29 1.370 -1.061 3.462 1.00 0.37 C ATOM 470 O TRP A 29 0.690 -1.489 4.400 1.00 0.40 O ATOM 471 CB TRP A 29 2.523 0.795 4.667 1.00 0.39 C ATOM 472 CG TRP A 29 3.822 0.071 4.857 1.00 0.40 C ATOM 473 CD1 TRP A 29 5.038 0.427 4.357 1.00 0.40 C ATOM 474 CD2 TRP A 29 4.033 -1.129 5.604 1.00 0.44 C ATOM 475 NE1 TRP A 29 5.990 -0.476 4.747 1.00 0.44 N ATOM 476 CE2 TRP A 29 5.398 -1.445 5.511 1.00 0.46 C ATOM 477 CE3 TRP A 29 3.197 -1.965 6.342 1.00 0.48 C ATOM 478 CZ2 TRP A 29 5.947 -2.564 6.129 1.00 0.50 C ATOM 479 CZ3 TRP A 29 3.739 -3.079 6.953 1.00 0.53 C ATOM 480 CH2 TRP A 29 5.105 -3.370 6.843 1.00 0.54 C ATOM 0 H TRP A 29 0.430 1.865 4.015 1.00 0.33 H new ATOM 0 HA TRP A 29 2.427 0.534 2.522 1.00 0.34 H new ATOM 0 HB2 TRP A 29 2.715 1.868 4.650 1.00 0.39 H new ATOM 0 HB3 TRP A 29 1.880 0.600 5.525 1.00 0.39 H new ATOM 0 HD1 TRP A 29 5.224 1.295 3.742 1.00 0.40 H new ATOM 0 HE1 TRP A 29 6.980 -0.434 4.507 1.00 0.44 H new ATOM 0 HE3 TRP A 29 2.144 -1.746 6.435 1.00 0.48 H new ATOM 0 HZ2 TRP A 29 7.000 -2.788 6.048 1.00 0.50 H new ATOM 0 HZ3 TRP A 29 3.100 -3.736 7.524 1.00 0.53 H new ATOM 0 HH2 TRP A 29 5.500 -4.248 7.332 1.00 0.54 H new ATOM 491 N ILE A 30 1.771 -1.816 2.456 1.00 0.37 N ATOM 492 CA ILE A 30 1.600 -3.250 2.455 1.00 0.40 C ATOM 493 C ILE A 30 2.965 -3.929 2.310 1.00 0.41 C ATOM 494 O ILE A 30 3.420 -4.197 1.212 1.00 0.43 O ATOM 495 CB ILE A 30 0.652 -3.682 1.302 1.00 0.44 C ATOM 496 CG1 ILE A 30 1.039 -3.000 -0.027 1.00 0.50 C ATOM 497 CG2 ILE A 30 -0.786 -3.351 1.661 1.00 0.48 C ATOM 498 CD1 ILE A 30 0.179 -3.400 -1.206 1.00 0.72 C ATOM 0 H ILE A 30 2.224 -1.449 1.619 1.00 0.37 H new ATOM 0 HA ILE A 30 1.149 -3.557 3.399 1.00 0.40 H new ATOM 0 HB ILE A 30 0.751 -4.759 1.167 1.00 0.44 H new ATOM 0 HG12 ILE A 30 0.979 -1.919 0.102 1.00 0.50 H new ATOM 0 HG13 ILE A 30 2.079 -3.236 -0.254 1.00 0.50 H new ATOM 0 HG21 ILE A 30 -1.444 -3.657 0.848 1.00 0.48 H new ATOM 0 HG22 ILE A 30 -1.065 -3.881 2.572 1.00 0.48 H new ATOM 0 HG23 ILE A 30 -0.883 -2.277 1.822 1.00 0.48 H new ATOM 0 HD11 ILE A 30 0.519 -2.875 -2.099 1.00 0.72 H new ATOM 0 HD12 ILE A 30 0.257 -4.475 -1.365 1.00 0.72 H new ATOM 0 HD13 ILE A 30 -0.860 -3.138 -1.004 1.00 0.72 H new ATOM 510 N GLY A 31 3.589 -4.251 3.433 1.00 0.43 N ATOM 511 CA GLY A 31 4.914 -4.867 3.415 1.00 0.47 C ATOM 512 C GLY A 31 6.003 -3.934 2.890 1.00 0.41 C ATOM 513 O GLY A 31 5.764 -2.748 2.677 1.00 0.41 O ATOM 0 H GLY A 31 3.205 -4.098 4.365 1.00 0.43 H new ATOM 0 HA2 GLY A 31 5.173 -5.186 4.425 1.00 0.47 H new ATOM 0 HA3 GLY A 31 4.883 -5.763 2.796 1.00 0.47 H new ATOM 517 N THR A 32 7.203 -4.468 2.679 1.00 0.44 N ATOM 518 CA THR A 32 8.339 -3.660 2.239 1.00 0.42 C ATOM 519 C THR A 32 8.693 -3.939 0.774 1.00 0.42 C ATOM 520 O THR A 32 8.186 -4.890 0.178 1.00 0.53 O ATOM 521 CB THR A 32 9.575 -3.917 3.128 1.00 0.47 C ATOM 522 OG1 THR A 32 9.842 -5.323 3.208 1.00 0.62 O ATOM 523 CG2 THR A 32 9.359 -3.363 4.528 1.00 0.53 C ATOM 0 H THR A 32 7.415 -5.458 2.805 1.00 0.44 H new ATOM 0 HA THR A 32 8.044 -2.615 2.331 1.00 0.42 H new ATOM 0 HB THR A 32 10.427 -3.409 2.677 1.00 0.47 H new ATOM 0 HG1 THR A 32 10.800 -5.466 3.355 1.00 0.62 H new ATOM 0 HG21 THR A 32 10.243 -3.556 5.136 1.00 0.53 H new ATOM 0 HG22 THR A 32 9.185 -2.288 4.471 1.00 0.53 H new ATOM 0 HG23 THR A 32 8.494 -3.847 4.981 1.00 0.53 H new ATOM 531 N CYS A 33 9.552 -3.101 0.192 1.00 0.44 N ATOM 532 CA CYS A 33 9.973 -3.277 -1.195 1.00 0.45 C ATOM 533 C CYS A 33 11.271 -2.521 -1.453 1.00 0.53 C ATOM 534 O CYS A 33 11.255 -1.297 -1.566 1.00 0.94 O ATOM 535 CB CYS A 33 8.893 -2.760 -2.151 1.00 0.52 C ATOM 536 SG CYS A 33 9.254 -3.044 -3.921 1.00 1.07 S ATOM 0 H CYS A 33 9.968 -2.296 0.660 1.00 0.44 H new ATOM 0 HA CYS A 33 10.131 -4.341 -1.370 1.00 0.45 H new ATOM 0 HB2 CYS A 33 7.946 -3.240 -1.904 1.00 0.52 H new ATOM 0 HB3 CYS A 33 8.761 -1.691 -1.986 1.00 0.52 H new ATOM 541 N ASN A 34 12.362 -3.282 -1.547 1.00 0.51 N ATOM 542 CA ASN A 34 13.717 -2.801 -1.857 1.00 0.61 C ATOM 543 C ASN A 34 14.741 -3.865 -1.485 1.00 0.72 C ATOM 544 O ASN A 34 15.813 -3.551 -0.957 1.00 1.54 O ATOM 545 CB ASN A 34 14.071 -1.523 -1.104 1.00 0.73 C ATOM 546 CG ASN A 34 13.815 -0.279 -1.913 1.00 0.80 C ATOM 547 OD1 ASN A 34 13.944 -0.276 -3.137 1.00 1.42 O ATOM 548 ND2 ASN A 34 13.427 0.782 -1.236 1.00 0.76 N ATOM 0 H ASN A 34 12.329 -4.291 -1.404 1.00 0.51 H new ATOM 0 HA ASN A 34 13.736 -2.590 -2.926 1.00 0.61 H new ATOM 0 HB2 ASN A 34 13.491 -1.477 -0.182 1.00 0.73 H new ATOM 0 HB3 ASN A 34 15.122 -1.555 -0.818 1.00 0.73 H new ATOM 0 HD21 ASN A 34 13.220 1.652 -1.726 1.00 0.76 H new ATOM 0 HD22 ASN A 34 13.334 0.734 -0.221 1.00 0.76 H new ATOM 555 N ASN A 35 14.401 -5.126 -1.754 1.00 0.89 N ATOM 556 CA ASN A 35 15.237 -6.268 -1.373 1.00 1.02 C ATOM 557 C ASN A 35 15.497 -6.287 0.131 1.00 1.00 C ATOM 558 O ASN A 35 16.591 -6.628 0.582 1.00 1.49 O ATOM 559 CB ASN A 35 16.562 -6.255 -2.142 1.00 1.31 C ATOM 560 CG ASN A 35 16.370 -6.522 -3.622 1.00 1.98 C ATOM 561 OD1 ASN A 35 15.462 -7.249 -4.022 1.00 2.54 O ATOM 562 ND2 ASN A 35 17.220 -5.932 -4.446 1.00 2.53 N ATOM 0 H ASN A 35 13.542 -5.385 -2.240 1.00 0.89 H new ATOM 0 HA ASN A 35 14.693 -7.176 -1.635 1.00 1.02 H new ATOM 0 HB2 ASN A 35 17.047 -5.288 -2.009 1.00 1.31 H new ATOM 0 HB3 ASN A 35 17.230 -7.007 -1.723 1.00 1.31 H new ATOM 0 HD21 ASN A 35 17.136 -6.073 -5.453 1.00 2.53 H new ATOM 0 HD22 ASN A 35 17.960 -5.336 -4.075 1.00 2.53 H new ATOM 569 N GLY A 36 14.484 -5.918 0.902 1.00 0.95 N ATOM 570 CA GLY A 36 14.609 -5.900 2.345 1.00 1.12 C ATOM 571 C GLY A 36 14.005 -4.648 2.936 1.00 0.91 C ATOM 572 O GLY A 36 13.018 -4.706 3.670 1.00 1.05 O ATOM 0 H GLY A 36 13.571 -5.629 0.550 1.00 0.95 H new ATOM 0 HA2 GLY A 36 14.116 -6.777 2.765 1.00 1.12 H new ATOM 0 HA3 GLY A 36 15.662 -5.963 2.621 1.00 1.12 H new ATOM 576 N ILE A 37 14.603 -3.512 2.608 1.00 0.76 N ATOM 577 CA ILE A 37 14.069 -2.218 3.003 1.00 0.74 C ATOM 578 C ILE A 37 12.941 -1.805 2.071 1.00 0.92 C ATOM 579 O ILE A 37 12.373 -2.641 1.369 1.00 1.87 O ATOM 580 CB ILE A 37 15.155 -1.127 2.998 1.00 0.82 C ATOM 581 CG1 ILE A 37 16.128 -1.338 1.840 1.00 1.12 C ATOM 582 CG2 ILE A 37 15.891 -1.101 4.327 1.00 1.32 C ATOM 583 CD1 ILE A 37 17.159 -0.245 1.725 1.00 1.36 C ATOM 0 H ILE A 37 15.465 -3.461 2.065 1.00 0.76 H new ATOM 0 HA ILE A 37 13.690 -2.322 4.020 1.00 0.74 H new ATOM 0 HB ILE A 37 14.670 -0.161 2.859 1.00 0.82 H new ATOM 0 HG12 ILE A 37 16.635 -2.294 1.969 1.00 1.12 H new ATOM 0 HG13 ILE A 37 15.566 -1.398 0.908 1.00 1.12 H new ATOM 0 HG21 ILE A 37 16.655 -0.324 4.305 1.00 1.32 H new ATOM 0 HG22 ILE A 37 15.184 -0.892 5.130 1.00 1.32 H new ATOM 0 HG23 ILE A 37 16.363 -2.068 4.501 1.00 1.32 H new ATOM 0 HD11 ILE A 37 17.819 -0.455 0.883 1.00 1.36 H new ATOM 0 HD12 ILE A 37 16.660 0.711 1.565 1.00 1.36 H new ATOM 0 HD13 ILE A 37 17.745 -0.199 2.643 1.00 1.36 H new ATOM 595 N GLY A 38 12.606 -0.525 2.068 1.00 0.49 N ATOM 596 CA GLY A 38 11.601 -0.044 1.184 1.00 0.67 C ATOM 597 C GLY A 38 10.234 -0.210 1.765 1.00 0.51 C ATOM 598 O GLY A 38 10.067 -0.726 2.868 1.00 0.79 O ATOM 0 H GLY A 38 13.023 0.183 2.672 1.00 0.49 H new ATOM 0 HA2 GLY A 38 11.780 1.009 0.967 1.00 0.67 H new ATOM 0 HA3 GLY A 38 11.662 -0.579 0.236 1.00 0.67 H new ATOM 602 N SER A 39 9.265 0.219 1.018 1.00 0.39 N ATOM 603 CA SER A 39 7.901 0.161 1.430 1.00 0.42 C ATOM 604 C SER A 39 7.030 -0.206 0.247 1.00 0.41 C ATOM 605 O SER A 39 6.922 0.544 -0.728 1.00 0.50 O ATOM 606 CB SER A 39 7.508 1.504 2.033 1.00 0.46 C ATOM 607 OG SER A 39 7.822 1.552 3.415 1.00 1.25 O ATOM 0 H SER A 39 9.403 0.625 0.092 1.00 0.39 H new ATOM 0 HA SER A 39 7.762 -0.606 2.191 1.00 0.42 H new ATOM 0 HB2 SER A 39 8.027 2.307 1.510 1.00 0.46 H new ATOM 0 HB3 SER A 39 6.440 1.671 1.893 1.00 0.46 H new ATOM 0 HG SER A 39 8.622 2.102 3.550 1.00 1.25 H new ATOM 613 N CYS A 40 6.469 -1.393 0.316 1.00 0.40 N ATOM 614 CA CYS A 40 5.541 -1.859 -0.685 1.00 0.41 C ATOM 615 C CYS A 40 4.204 -1.215 -0.392 1.00 0.38 C ATOM 616 O CYS A 40 3.607 -1.466 0.640 1.00 0.47 O ATOM 617 CB CYS A 40 5.448 -3.390 -0.626 1.00 0.50 C ATOM 618 SG CYS A 40 4.294 -4.161 -1.809 1.00 0.87 S ATOM 0 H CYS A 40 6.644 -2.060 1.067 1.00 0.40 H new ATOM 0 HA CYS A 40 5.867 -1.589 -1.689 1.00 0.41 H new ATOM 0 HB2 CYS A 40 6.443 -3.802 -0.796 1.00 0.50 H new ATOM 0 HB3 CYS A 40 5.152 -3.679 0.382 1.00 0.50 H new ATOM 623 N CYS A 41 3.771 -0.324 -1.251 1.00 0.39 N ATOM 624 CA CYS A 41 2.536 0.385 -1.010 1.00 0.42 C ATOM 625 C CYS A 41 1.668 0.285 -2.243 1.00 0.52 C ATOM 626 O CYS A 41 2.171 0.048 -3.335 1.00 1.02 O ATOM 627 CB CYS A 41 2.828 1.854 -0.696 1.00 0.50 C ATOM 628 SG CYS A 41 4.394 2.127 0.202 1.00 0.89 S ATOM 0 H CYS A 41 4.250 -0.074 -2.116 1.00 0.39 H new ATOM 0 HA CYS A 41 2.019 -0.057 -0.158 1.00 0.42 H new ATOM 0 HB2 CYS A 41 2.854 2.416 -1.630 1.00 0.50 H new ATOM 0 HB3 CYS A 41 2.007 2.258 -0.104 1.00 0.50 H new ATOM 633 N ALA A 42 0.372 0.433 -2.090 1.00 0.37 N ATOM 634 CA ALA A 42 -0.488 0.476 -3.250 1.00 0.42 C ATOM 635 C ALA A 42 -1.201 1.809 -3.326 1.00 0.38 C ATOM 636 O ALA A 42 -1.739 2.293 -2.329 1.00 0.40 O ATOM 637 CB ALA A 42 -1.455 -0.704 -3.261 1.00 0.55 C ATOM 0 H ALA A 42 -0.103 0.524 -1.192 1.00 0.37 H new ATOM 0 HA ALA A 42 0.125 0.383 -4.147 1.00 0.42 H new ATOM 0 HB1 ALA A 42 -2.090 -0.646 -4.145 1.00 0.55 H new ATOM 0 HB2 ALA A 42 -0.891 -1.637 -3.280 1.00 0.55 H new ATOM 0 HB3 ALA A 42 -2.076 -0.674 -2.366 1.00 0.55 H new ATOM 643 N ARG A 43 -1.142 2.420 -4.511 1.00 0.39 N ATOM 644 CA ARG A 43 -1.727 3.731 -4.747 1.00 0.40 C ATOM 645 C ARG A 43 -3.201 3.733 -4.370 1.00 0.41 C ATOM 646 O ARG A 43 -4.031 3.112 -5.034 1.00 0.46 O ATOM 647 CB ARG A 43 -1.534 4.138 -6.218 1.00 0.48 C ATOM 648 CG ARG A 43 -1.736 5.625 -6.490 1.00 1.10 C ATOM 649 CD ARG A 43 -3.197 6.044 -6.420 1.00 1.40 C ATOM 650 NE ARG A 43 -3.349 7.495 -6.488 1.00 2.15 N ATOM 651 CZ ARG A 43 -4.466 8.142 -6.157 1.00 2.88 C ATOM 652 NH1 ARG A 43 -5.545 7.467 -5.782 1.00 3.08 N ATOM 653 NH2 ARG A 43 -4.507 9.466 -6.212 1.00 3.86 N ATOM 0 H ARG A 43 -0.687 2.016 -5.330 1.00 0.39 H new ATOM 0 HA ARG A 43 -1.219 4.462 -4.118 1.00 0.40 H new ATOM 0 HB2 ARG A 43 -0.529 3.857 -6.532 1.00 0.48 H new ATOM 0 HB3 ARG A 43 -2.231 3.570 -6.834 1.00 0.48 H new ATOM 0 HG2 ARG A 43 -1.162 6.203 -5.766 1.00 1.10 H new ATOM 0 HG3 ARG A 43 -1.340 5.866 -7.477 1.00 1.10 H new ATOM 0 HD2 ARG A 43 -3.747 5.582 -7.240 1.00 1.40 H new ATOM 0 HD3 ARG A 43 -3.637 5.675 -5.493 1.00 1.40 H new ATOM 0 HE ARG A 43 -2.553 8.046 -6.808 1.00 2.15 H new ATOM 0 HH11 ARG A 43 -5.522 6.448 -5.746 1.00 3.08 H new ATOM 0 HH12 ARG A 43 -6.397 7.967 -5.530 1.00 3.08 H new ATOM 0 HH21 ARG A 43 -3.683 9.990 -6.508 1.00 3.86 H new ATOM 0 HH22 ARG A 43 -5.362 9.961 -5.959 1.00 3.86 H new ATOM 667 N GLY A 44 -3.505 4.430 -3.295 1.00 0.44 N ATOM 668 CA GLY A 44 -4.863 4.522 -2.820 1.00 0.50 C ATOM 669 C GLY A 44 -4.943 4.388 -1.326 1.00 0.76 C ATOM 670 O GLY A 44 -3.934 4.530 -0.633 1.00 1.54 O ATOM 0 H GLY A 44 -2.824 4.942 -2.734 1.00 0.44 H new ATOM 0 HA2 GLY A 44 -5.290 5.478 -3.122 1.00 0.50 H new ATOM 0 HA3 GLY A 44 -5.465 3.743 -3.287 1.00 0.50 H new ATOM 674 N TRP A 45 -6.130 4.107 -0.822 1.00 0.65 N ATOM 675 CA TRP A 45 -6.312 3.960 0.605 1.00 0.99 C ATOM 676 C TRP A 45 -7.285 2.835 0.906 1.00 1.09 C ATOM 677 O TRP A 45 -8.451 2.882 0.513 1.00 1.30 O ATOM 678 CB TRP A 45 -6.818 5.262 1.221 1.00 1.43 C ATOM 679 CG TRP A 45 -6.536 5.330 2.681 1.00 1.21 C ATOM 680 CD1 TRP A 45 -7.432 5.278 3.706 1.00 1.42 C ATOM 681 CD2 TRP A 45 -5.245 5.434 3.273 1.00 1.01 C ATOM 682 NE1 TRP A 45 -6.769 5.353 4.907 1.00 1.36 N ATOM 683 CE2 TRP A 45 -5.423 5.449 4.664 1.00 1.20 C ATOM 684 CE3 TRP A 45 -3.953 5.519 2.751 1.00 0.99 C ATOM 685 CZ2 TRP A 45 -4.352 5.543 5.546 1.00 1.46 C ATOM 686 CZ3 TRP A 45 -2.890 5.615 3.627 1.00 1.31 C ATOM 687 CH2 TRP A 45 -3.096 5.624 5.012 1.00 1.55 C ATOM 0 H TRP A 45 -6.976 3.977 -1.377 1.00 0.65 H new ATOM 0 HA TRP A 45 -5.345 3.717 1.045 1.00 0.99 H new ATOM 0 HB2 TRP A 45 -6.347 6.108 0.720 1.00 1.43 H new ATOM 0 HB3 TRP A 45 -7.892 5.350 1.054 1.00 1.43 H new ATOM 0 HD1 TRP A 45 -8.502 5.191 3.592 1.00 1.42 H new ATOM 0 HE1 TRP A 45 -7.206 5.339 5.828 1.00 1.36 H new ATOM 0 HE3 TRP A 45 -3.788 5.510 1.684 1.00 0.99 H new ATOM 0 HZ2 TRP A 45 -4.507 5.552 6.615 1.00 1.46 H new ATOM 0 HZ3 TRP A 45 -1.885 5.684 3.238 1.00 1.31 H new ATOM 0 HH2 TRP A 45 -2.245 5.696 5.672 1.00 1.55 H new ATOM 698 N ARG A 46 -6.804 1.825 1.607 1.00 1.37 N ATOM 699 CA ARG A 46 -7.631 0.690 1.961 1.00 1.74 C ATOM 700 C ARG A 46 -8.200 0.829 3.365 1.00 2.07 C ATOM 701 O ARG A 46 -7.519 1.284 4.282 1.00 2.48 O ATOM 702 CB ARG A 46 -6.820 -0.593 1.814 1.00 2.09 C ATOM 703 CG ARG A 46 -7.460 -1.824 2.423 1.00 2.17 C ATOM 704 CD ARG A 46 -6.719 -3.085 2.014 1.00 2.21 C ATOM 705 NE ARG A 46 -6.672 -3.235 0.554 1.00 2.18 N ATOM 706 CZ ARG A 46 -7.145 -4.290 -0.111 1.00 2.83 C ATOM 707 NH1 ARG A 46 -7.632 -5.334 0.541 1.00 3.53 N ATOM 708 NH2 ARG A 46 -7.117 -4.306 -1.435 1.00 3.25 N ATOM 0 H ARG A 46 -5.842 1.769 1.942 1.00 1.37 H new ATOM 0 HA ARG A 46 -8.482 0.651 1.281 1.00 1.74 H new ATOM 0 HB2 ARG A 46 -6.648 -0.777 0.754 1.00 2.09 H new ATOM 0 HB3 ARG A 46 -5.843 -0.443 2.274 1.00 2.09 H new ATOM 0 HG2 ARG A 46 -7.463 -1.736 3.509 1.00 2.17 H new ATOM 0 HG3 ARG A 46 -8.501 -1.891 2.106 1.00 2.17 H new ATOM 0 HD2 ARG A 46 -5.704 -3.056 2.410 1.00 2.21 H new ATOM 0 HD3 ARG A 46 -7.208 -3.954 2.454 1.00 2.21 H new ATOM 0 HE ARG A 46 -6.249 -2.482 0.012 1.00 2.18 H new ATOM 0 HH11 ARG A 46 -7.648 -5.336 1.561 1.00 3.53 H new ATOM 0 HH12 ARG A 46 -7.991 -6.136 0.024 1.00 3.53 H new ATOM 0 HH21 ARG A 46 -6.734 -3.511 -1.947 1.00 3.25 H new ATOM 0 HH22 ARG A 46 -7.479 -5.113 -1.943 1.00 3.25 H new ATOM 722 N SER A 47 -9.464 0.438 3.488 1.00 2.31 N ATOM 723 CA SER A 47 -10.210 0.498 4.744 1.00 2.87 C ATOM 724 C SER A 47 -10.371 1.947 5.218 1.00 3.50 C ATOM 725 O SER A 47 -11.301 2.622 4.734 1.00 4.01 O ATOM 726 CB SER A 47 -9.532 -0.363 5.818 1.00 2.99 C ATOM 727 OG SER A 47 -10.396 -0.587 6.922 1.00 3.44 O ATOM 728 OXT SER A 47 -9.579 2.404 6.068 1.00 3.91 O ATOM 0 H SER A 47 -10.008 0.066 2.710 1.00 2.31 H new ATOM 0 HA SER A 47 -11.207 0.094 4.567 1.00 2.87 H new ATOM 0 HB2 SER A 47 -9.235 -1.319 5.386 1.00 2.99 H new ATOM 0 HB3 SER A 47 -8.622 0.129 6.160 1.00 2.99 H new ATOM 0 HG SER A 47 -9.938 -1.139 7.589 1.00 3.44 H new TER 734 SER A 47