USER MOD reduce.3.24.130724 H: found=0, std=0, add=412, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 412 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 24 ASN : amide:sc= 1.58 K(o=1.9,f=-9.2!) USER MOD Set 1.2: A 31 GLN : amide:sc= 0.307 K(o=1.9,f=-9.1!) USER MOD Single : A 10 TYR OH : rot 130:sc= 0 USER MOD Single : A 11 THR OG1 : rot -51:sc= 0.892 USER MOD Single : A 15 LYS NZ :NH3+ 166:sc= -0.158 (180deg=-0.574) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot -14:sc= 0.458 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 ASN : amide:sc= 1.37 K(o=1.4,f=-8!) USER MOD Single : A 44 ASN : amide:sc= -0.825 K(o=-0.83,f=-5.8!) USER MOD Single : A 46 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0285) USER MOD Single : A 47 SER OG : rot -170:sc= 0.375 USER MOD Single : A 52 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 54 THR OG1 : rot 84:sc= 0.0736 USER MOD ----------------------------------------------------------------- ATOM 25 N PRO A 2 -7.316 5.333 10.996 1.00 1.06 N ATOM 26 CA PRO A 2 -8.103 5.945 9.942 1.00 1.04 C ATOM 27 C PRO A 2 -8.822 4.876 9.118 1.00 0.93 C ATOM 28 O PRO A 2 -8.458 3.703 9.154 1.00 0.95 O ATOM 29 CB PRO A 2 -7.092 6.696 9.076 1.00 1.07 C ATOM 30 CG PRO A 2 -5.765 5.962 9.291 1.00 1.02 C ATOM 31 CD PRO A 2 -5.918 5.216 10.615 1.00 1.03 C ATOM 0 HA PRO A 2 -8.873 6.606 10.340 1.00 1.04 H new ATOM 0 HB2 PRO A 2 -7.385 6.683 8.026 1.00 1.07 H new ATOM 0 HB3 PRO A 2 -7.017 7.742 9.373 1.00 1.07 H new ATOM 0 HG2 PRO A 2 -5.562 5.271 8.473 1.00 1.02 H new ATOM 0 HG3 PRO A 2 -4.931 6.663 9.330 1.00 1.02 H new ATOM 0 HD2 PRO A 2 -5.632 4.170 10.506 1.00 1.03 H new ATOM 0 HD3 PRO A 2 -5.270 5.646 11.379 1.00 1.03 H new ATOM 39 N ASP A 3 -9.808 5.297 8.327 1.00 0.88 N ATOM 40 CA ASP A 3 -10.507 4.427 7.392 1.00 0.79 C ATOM 41 C ASP A 3 -9.602 4.044 6.222 1.00 0.73 C ATOM 42 O ASP A 3 -9.750 2.977 5.627 1.00 0.63 O ATOM 43 CB ASP A 3 -11.774 5.136 6.899 1.00 0.86 C ATOM 44 CG ASP A 3 -12.748 5.359 8.044 1.00 2.58 C ATOM 45 OD1 ASP A 3 -13.371 4.362 8.464 1.00 3.76 O ATOM 46 OD2 ASP A 3 -12.811 6.520 8.501 1.00 3.66 O ATOM 0 H ASP A 3 -10.144 6.260 8.320 1.00 0.88 H new ATOM 0 HA ASP A 3 -10.788 3.504 7.900 1.00 0.79 H new ATOM 0 HB2 ASP A 3 -11.509 6.093 6.449 1.00 0.86 H new ATOM 0 HB3 ASP A 3 -12.251 4.539 6.121 1.00 0.86 H new ATOM 51 N PHE A 4 -8.668 4.918 5.833 1.00 0.80 N ATOM 52 CA PHE A 4 -7.881 4.624 4.642 1.00 0.78 C ATOM 53 C PHE A 4 -6.987 3.409 4.890 1.00 0.73 C ATOM 54 O PHE A 4 -6.458 2.824 3.950 1.00 0.71 O ATOM 55 CB PHE A 4 -7.100 5.847 4.147 1.00 0.84 C ATOM 56 CG PHE A 4 -5.863 6.180 4.954 1.00 0.82 C ATOM 57 CD1 PHE A 4 -4.700 5.397 4.821 1.00 0.80 C ATOM 58 CD2 PHE A 4 -5.863 7.270 5.844 1.00 0.90 C ATOM 59 CE1 PHE A 4 -3.668 5.514 5.764 1.00 0.93 C ATOM 60 CE2 PHE A 4 -4.776 7.460 6.713 1.00 0.99 C ATOM 61 CZ PHE A 4 -3.735 6.516 6.745 1.00 1.04 C ATOM 0 H PHE A 4 -8.448 5.796 6.304 1.00 0.80 H new ATOM 0 HA PHE A 4 -8.565 4.371 3.832 1.00 0.78 H new ATOM 0 HB2 PHE A 4 -6.806 5.678 3.111 1.00 0.84 H new ATOM 0 HB3 PHE A 4 -7.764 6.711 4.153 1.00 0.84 H new ATOM 0 HD1 PHE A 4 -4.603 4.708 3.995 1.00 0.80 H new ATOM 0 HD2 PHE A 4 -6.696 7.958 5.859 1.00 0.90 H new ATOM 0 HE1 PHE A 4 -2.827 4.837 5.735 1.00 0.93 H new ATOM 0 HE2 PHE A 4 -4.740 8.328 7.354 1.00 0.99 H new ATOM 0 HZ PHE A 4 -2.988 6.561 7.523 1.00 1.04 H new ATOM 71 N CYS A 5 -6.793 3.030 6.161 1.00 0.79 N ATOM 72 CA CYS A 5 -6.065 1.821 6.518 1.00 0.87 C ATOM 73 C CYS A 5 -6.647 0.625 5.761 1.00 0.59 C ATOM 74 O CYS A 5 -5.937 -0.342 5.514 1.00 0.67 O ATOM 75 CB CYS A 5 -6.114 1.589 8.038 1.00 1.20 C ATOM 76 SG CYS A 5 -4.529 1.334 8.868 1.00 1.65 S ATOM 0 H CYS A 5 -7.138 3.557 6.963 1.00 0.79 H new ATOM 0 HA CYS A 5 -5.019 1.938 6.234 1.00 0.87 H new ATOM 0 HB2 CYS A 5 -6.606 2.446 8.498 1.00 1.20 H new ATOM 0 HB3 CYS A 5 -6.743 0.720 8.230 1.00 1.20 H new ATOM 81 N LEU A 6 -7.933 0.679 5.385 1.00 0.49 N ATOM 82 CA LEU A 6 -8.581 -0.399 4.655 1.00 0.37 C ATOM 83 C LEU A 6 -8.559 -0.193 3.127 1.00 0.38 C ATOM 84 O LEU A 6 -9.231 -0.939 2.417 1.00 0.54 O ATOM 85 CB LEU A 6 -10.008 -0.616 5.192 1.00 0.52 C ATOM 86 CG LEU A 6 -10.136 -0.581 6.739 1.00 0.72 C ATOM 87 CD1 LEU A 6 -10.696 0.752 7.256 1.00 0.85 C ATOM 88 CD2 LEU A 6 -10.981 -1.738 7.290 1.00 0.90 C ATOM 0 H LEU A 6 -8.544 1.472 5.582 1.00 0.49 H new ATOM 0 HA LEU A 6 -8.004 -1.307 4.829 1.00 0.37 H new ATOM 0 HB2 LEU A 6 -10.660 0.149 4.771 1.00 0.52 H new ATOM 0 HB3 LEU A 6 -10.373 -1.578 4.833 1.00 0.52 H new ATOM 0 HG LEU A 6 -9.116 -0.693 7.107 1.00 0.72 H new ATOM 0 HD11 LEU A 6 -10.764 0.721 8.343 1.00 0.85 H new ATOM 0 HD12 LEU A 6 -10.034 1.565 6.957 1.00 0.85 H new ATOM 0 HD13 LEU A 6 -11.688 0.918 6.835 1.00 0.85 H new ATOM 0 HD21 LEU A 6 -11.036 -1.663 8.376 1.00 0.90 H new ATOM 0 HD22 LEU A 6 -11.986 -1.686 6.871 1.00 0.90 H new ATOM 0 HD23 LEU A 6 -10.522 -2.687 7.015 1.00 0.90 H new ATOM 100 N GLU A 7 -7.801 0.779 2.597 1.00 0.48 N ATOM 101 CA GLU A 7 -7.663 0.968 1.154 1.00 0.71 C ATOM 102 C GLU A 7 -7.095 -0.304 0.508 1.00 0.58 C ATOM 103 O GLU A 7 -6.080 -0.810 0.992 1.00 0.61 O ATOM 104 CB GLU A 7 -6.718 2.138 0.828 1.00 1.17 C ATOM 105 CG GLU A 7 -7.409 3.497 0.706 1.00 1.21 C ATOM 106 CD GLU A 7 -6.484 4.578 0.151 1.00 1.67 C ATOM 107 OE1 GLU A 7 -5.404 4.788 0.745 1.00 2.82 O ATOM 108 OE2 GLU A 7 -6.862 5.179 -0.879 1.00 2.09 O ATOM 0 H GLU A 7 -7.272 1.449 3.156 1.00 0.48 H new ATOM 0 HA GLU A 7 -8.655 1.188 0.759 1.00 0.71 H new ATOM 0 HB2 GLU A 7 -5.956 2.200 1.605 1.00 1.17 H new ATOM 0 HB3 GLU A 7 -6.202 1.922 -0.107 1.00 1.17 H new ATOM 0 HG2 GLU A 7 -8.280 3.401 0.057 1.00 1.21 H new ATOM 0 HG3 GLU A 7 -7.774 3.804 1.686 1.00 1.21 H new ATOM 115 N PRO A 8 -7.695 -0.796 -0.589 1.00 0.58 N ATOM 116 CA PRO A 8 -7.196 -1.947 -1.320 1.00 0.55 C ATOM 117 C PRO A 8 -5.924 -1.588 -2.098 1.00 0.52 C ATOM 118 O PRO A 8 -5.662 -0.412 -2.356 1.00 0.62 O ATOM 119 CB PRO A 8 -8.327 -2.340 -2.275 1.00 0.61 C ATOM 120 CG PRO A 8 -9.054 -1.020 -2.534 1.00 0.67 C ATOM 121 CD PRO A 8 -8.881 -0.250 -1.227 1.00 0.70 C ATOM 0 HA PRO A 8 -6.927 -2.766 -0.653 1.00 0.55 H new ATOM 0 HB2 PRO A 8 -7.940 -2.773 -3.198 1.00 0.61 H new ATOM 0 HB3 PRO A 8 -8.989 -3.082 -1.828 1.00 0.61 H new ATOM 0 HG2 PRO A 8 -8.619 -0.482 -3.376 1.00 0.67 H new ATOM 0 HG3 PRO A 8 -10.106 -1.181 -2.768 1.00 0.67 H new ATOM 0 HD2 PRO A 8 -8.765 0.817 -1.416 1.00 0.70 H new ATOM 0 HD3 PRO A 8 -9.756 -0.367 -0.587 1.00 0.70 H new ATOM 129 N PRO A 9 -5.145 -2.594 -2.521 1.00 0.48 N ATOM 130 CA PRO A 9 -3.971 -2.370 -3.333 1.00 0.52 C ATOM 131 C PRO A 9 -4.388 -1.973 -4.756 1.00 0.61 C ATOM 132 O PRO A 9 -4.651 -2.816 -5.610 1.00 0.78 O ATOM 133 CB PRO A 9 -3.169 -3.672 -3.252 1.00 0.57 C ATOM 134 CG PRO A 9 -4.232 -4.745 -3.015 1.00 0.57 C ATOM 135 CD PRO A 9 -5.329 -4.010 -2.242 1.00 0.50 C ATOM 0 HA PRO A 9 -3.350 -1.543 -2.987 1.00 0.52 H new ATOM 0 HB2 PRO A 9 -2.613 -3.857 -4.171 1.00 0.57 H new ATOM 0 HB3 PRO A 9 -2.442 -3.644 -2.440 1.00 0.57 H new ATOM 0 HG2 PRO A 9 -4.608 -5.150 -3.955 1.00 0.57 H new ATOM 0 HG3 PRO A 9 -3.833 -5.583 -2.444 1.00 0.57 H new ATOM 0 HD2 PRO A 9 -6.318 -4.343 -2.558 1.00 0.50 H new ATOM 0 HD3 PRO A 9 -5.252 -4.209 -1.173 1.00 0.50 H new ATOM 143 N TYR A 10 -4.342 -0.668 -5.025 1.00 0.57 N ATOM 144 CA TYR A 10 -4.435 -0.089 -6.358 1.00 0.56 C ATOM 145 C TYR A 10 -3.065 -0.115 -7.045 1.00 0.72 C ATOM 146 O TYR A 10 -2.167 0.639 -6.679 1.00 0.84 O ATOM 147 CB TYR A 10 -4.939 1.347 -6.222 1.00 0.58 C ATOM 148 CG TYR A 10 -4.831 2.199 -7.472 1.00 1.17 C ATOM 149 CD1 TYR A 10 -5.823 2.134 -8.466 1.00 1.95 C ATOM 150 CD2 TYR A 10 -3.725 3.053 -7.645 1.00 1.57 C ATOM 151 CE1 TYR A 10 -5.744 2.971 -9.591 1.00 2.70 C ATOM 152 CE2 TYR A 10 -3.614 3.839 -8.801 1.00 2.32 C ATOM 153 CZ TYR A 10 -4.645 3.831 -9.752 1.00 2.77 C ATOM 154 OH TYR A 10 -4.537 4.592 -10.877 1.00 3.59 O ATOM 0 H TYR A 10 -4.235 0.035 -4.294 1.00 0.57 H new ATOM 0 HA TYR A 10 -5.126 -0.668 -6.971 1.00 0.56 H new ATOM 0 HB2 TYR A 10 -5.984 1.319 -5.912 1.00 0.58 H new ATOM 0 HB3 TYR A 10 -4.382 1.835 -5.422 1.00 0.58 H new ATOM 0 HD1 TYR A 10 -6.645 1.441 -8.365 1.00 1.95 H new ATOM 0 HD2 TYR A 10 -2.960 3.103 -6.885 1.00 1.57 H new ATOM 0 HE1 TYR A 10 -6.529 2.953 -10.333 1.00 2.70 H new ATOM 0 HE2 TYR A 10 -2.737 4.449 -8.959 1.00 2.32 H new ATOM 0 HH TYR A 10 -4.364 5.523 -10.626 1.00 3.59 H new ATOM 164 N THR A 11 -2.917 -0.974 -8.067 1.00 0.80 N ATOM 165 CA THR A 11 -1.744 -0.959 -8.938 1.00 0.83 C ATOM 166 C THR A 11 -1.846 0.242 -9.875 1.00 0.94 C ATOM 167 O THR A 11 -0.865 0.954 -10.081 1.00 0.90 O ATOM 168 CB THR A 11 -1.585 -2.298 -9.695 1.00 0.97 C ATOM 169 OG1 THR A 11 -0.931 -3.231 -8.875 1.00 0.99 O ATOM 170 CG2 THR A 11 -0.708 -2.235 -10.949 1.00 1.03 C ATOM 0 H THR A 11 -3.603 -1.690 -8.306 1.00 0.80 H new ATOM 0 HA THR A 11 -0.839 -0.853 -8.340 1.00 0.83 H new ATOM 0 HB THR A 11 -2.605 -2.562 -9.973 1.00 0.97 H new ATOM 0 HG1 THR A 11 -0.110 -2.833 -8.517 1.00 0.99 H new ATOM 0 HG21 THR A 11 -0.658 -3.222 -11.408 1.00 1.03 H new ATOM 0 HG22 THR A 11 -1.137 -1.526 -11.658 1.00 1.03 H new ATOM 0 HG23 THR A 11 0.296 -1.912 -10.675 1.00 1.03 H new ATOM 178 N GLY A 12 -3.046 0.469 -10.416 1.00 1.16 N ATOM 179 CA GLY A 12 -3.275 1.456 -11.457 1.00 1.43 C ATOM 180 C GLY A 12 -2.675 1.033 -12.801 1.00 1.41 C ATOM 181 O GLY A 12 -2.139 -0.062 -12.924 1.00 1.47 O ATOM 0 H GLY A 12 -3.888 -0.035 -10.137 1.00 1.16 H new ATOM 0 HA2 GLY A 12 -4.347 1.615 -11.574 1.00 1.43 H new ATOM 0 HA3 GLY A 12 -2.843 2.409 -11.152 1.00 1.43 H new ATOM 185 N PRO A 13 -2.789 1.882 -13.830 1.00 1.51 N ATOM 186 CA PRO A 13 -2.285 1.583 -15.158 1.00 1.73 C ATOM 187 C PRO A 13 -0.791 1.915 -15.262 1.00 1.69 C ATOM 188 O PRO A 13 0.043 1.014 -15.289 1.00 3.45 O ATOM 189 CB PRO A 13 -3.160 2.414 -16.101 1.00 2.01 C ATOM 190 CG PRO A 13 -3.649 3.596 -15.254 1.00 1.88 C ATOM 191 CD PRO A 13 -3.556 3.115 -13.804 1.00 1.61 C ATOM 0 HA PRO A 13 -2.346 0.525 -15.412 1.00 1.73 H new ATOM 0 HB2 PRO A 13 -2.592 2.757 -16.966 1.00 2.01 H new ATOM 0 HB3 PRO A 13 -3.997 1.828 -16.481 1.00 2.01 H new ATOM 0 HG2 PRO A 13 -3.031 4.479 -15.416 1.00 1.88 H new ATOM 0 HG3 PRO A 13 -4.672 3.870 -15.513 1.00 1.88 H new ATOM 0 HD2 PRO A 13 -3.069 3.862 -13.177 1.00 1.61 H new ATOM 0 HD3 PRO A 13 -4.549 2.946 -13.386 1.00 1.61 H new ATOM 199 N CYS A 14 -0.454 3.212 -15.297 1.00 0.88 N ATOM 200 CA CYS A 14 0.912 3.721 -15.376 1.00 0.88 C ATOM 201 C CYS A 14 1.697 3.045 -16.516 1.00 1.75 C ATOM 202 O CYS A 14 1.092 2.609 -17.494 1.00 3.21 O ATOM 203 CB CYS A 14 1.576 3.587 -13.996 1.00 0.70 C ATOM 204 SG CYS A 14 0.591 4.227 -12.611 1.00 1.95 S ATOM 0 H CYS A 14 -1.152 3.956 -15.270 1.00 0.88 H new ATOM 0 HA CYS A 14 0.905 4.780 -15.632 1.00 0.88 H new ATOM 0 HB2 CYS A 14 1.793 2.534 -13.813 1.00 0.70 H new ATOM 0 HB3 CYS A 14 2.532 4.110 -14.016 1.00 0.70 H new ATOM 209 N LYS A 15 3.031 2.957 -16.418 1.00 1.52 N ATOM 210 CA LYS A 15 3.826 2.056 -17.254 1.00 1.96 C ATOM 211 C LYS A 15 5.114 1.616 -16.534 1.00 1.82 C ATOM 212 O LYS A 15 6.214 1.824 -17.044 1.00 2.63 O ATOM 213 CB LYS A 15 4.099 2.700 -18.631 1.00 2.54 C ATOM 214 CG LYS A 15 2.983 2.417 -19.656 1.00 2.86 C ATOM 215 CD LYS A 15 3.515 2.076 -21.059 1.00 3.35 C ATOM 216 CE LYS A 15 3.866 3.316 -21.889 1.00 4.93 C ATOM 217 NZ LYS A 15 4.954 4.112 -21.290 1.00 6.47 N ATOM 0 H LYS A 15 3.584 3.506 -15.760 1.00 1.52 H new ATOM 0 HA LYS A 15 3.253 1.146 -17.433 1.00 1.96 H new ATOM 0 HB2 LYS A 15 4.208 3.778 -18.508 1.00 2.54 H new ATOM 0 HB3 LYS A 15 5.046 2.327 -19.020 1.00 2.54 H new ATOM 0 HG2 LYS A 15 2.371 1.590 -19.297 1.00 2.86 H new ATOM 0 HG3 LYS A 15 2.333 3.289 -19.724 1.00 2.86 H new ATOM 0 HD2 LYS A 15 4.401 1.449 -20.962 1.00 3.35 H new ATOM 0 HD3 LYS A 15 2.766 1.490 -21.592 1.00 3.35 H new ATOM 0 HE2 LYS A 15 4.158 3.006 -22.892 1.00 4.93 H new ATOM 0 HE3 LYS A 15 2.979 3.941 -21.994 1.00 4.93 H new ATOM 0 HZ1 LYS A 15 5.313 4.792 -21.990 1.00 6.47 H new ATOM 0 HZ2 LYS A 15 4.592 4.626 -20.461 1.00 6.47 H new ATOM 0 HZ3 LYS A 15 5.725 3.480 -20.995 1.00 6.47 H new ATOM 231 N ALA A 16 4.992 0.978 -15.364 1.00 1.04 N ATOM 232 CA ALA A 16 6.117 0.441 -14.601 1.00 0.87 C ATOM 233 C ALA A 16 5.584 -0.551 -13.563 1.00 0.78 C ATOM 234 O ALA A 16 4.378 -0.799 -13.529 1.00 0.86 O ATOM 235 CB ALA A 16 6.907 1.587 -13.955 1.00 0.96 C ATOM 0 H ALA A 16 4.090 0.819 -14.915 1.00 1.04 H new ATOM 0 HA ALA A 16 6.805 -0.091 -15.259 1.00 0.87 H new ATOM 0 HB1 ALA A 16 7.744 1.178 -13.388 1.00 0.96 H new ATOM 0 HB2 ALA A 16 7.285 2.251 -14.732 1.00 0.96 H new ATOM 0 HB3 ALA A 16 6.254 2.147 -13.285 1.00 0.96 H new ATOM 241 N ARG A 17 6.476 -1.157 -12.767 1.00 0.69 N ATOM 242 CA ARG A 17 6.135 -2.023 -11.652 1.00 0.68 C ATOM 243 C ARG A 17 7.082 -1.693 -10.505 1.00 0.69 C ATOM 244 O ARG A 17 8.294 -1.697 -10.714 1.00 1.20 O ATOM 245 CB ARG A 17 6.296 -3.502 -12.015 1.00 0.68 C ATOM 246 CG ARG A 17 6.021 -3.868 -13.472 1.00 1.17 C ATOM 247 CD ARG A 17 7.252 -3.620 -14.364 1.00 2.25 C ATOM 248 NE ARG A 17 7.668 -4.844 -15.066 1.00 3.10 N ATOM 249 CZ ARG A 17 6.902 -5.510 -15.946 1.00 3.60 C ATOM 250 NH1 ARG A 17 5.701 -5.018 -16.268 1.00 3.26 N ATOM 251 NH2 ARG A 17 7.330 -6.660 -16.477 1.00 5.09 N ATOM 0 H ARG A 17 7.482 -1.049 -12.893 1.00 0.69 H new ATOM 0 HA ARG A 17 5.093 -1.857 -11.379 1.00 0.68 H new ATOM 0 HB2 ARG A 17 7.314 -3.807 -11.770 1.00 0.68 H new ATOM 0 HB3 ARG A 17 5.628 -4.086 -11.382 1.00 0.68 H new ATOM 0 HG2 ARG A 17 5.731 -4.917 -13.535 1.00 1.17 H new ATOM 0 HG3 ARG A 17 5.180 -3.282 -13.842 1.00 1.17 H new ATOM 0 HD2 ARG A 17 7.023 -2.842 -15.092 1.00 2.25 H new ATOM 0 HD3 ARG A 17 8.076 -3.252 -13.753 1.00 2.25 H new ATOM 0 HE ARG A 17 8.600 -5.211 -14.872 1.00 3.10 H new ATOM 0 HH11 ARG A 17 5.377 -4.147 -15.847 1.00 3.26 H new ATOM 0 HH12 ARG A 17 5.109 -5.513 -16.935 1.00 3.26 H new ATOM 0 HH21 ARG A 17 8.241 -7.035 -16.214 1.00 5.09 H new ATOM 0 HH22 ARG A 17 6.745 -7.162 -17.145 1.00 5.09 H new ATOM 265 N ILE A 18 6.552 -1.396 -9.320 1.00 0.36 N ATOM 266 CA ILE A 18 7.331 -1.013 -8.155 1.00 0.35 C ATOM 267 C ILE A 18 6.784 -1.781 -6.957 1.00 0.29 C ATOM 268 O ILE A 18 5.603 -1.664 -6.658 1.00 0.23 O ATOM 269 CB ILE A 18 7.216 0.508 -7.943 1.00 0.37 C ATOM 270 CG1 ILE A 18 7.747 1.281 -9.163 1.00 0.51 C ATOM 271 CG2 ILE A 18 8.030 0.886 -6.702 1.00 0.42 C ATOM 272 CD1 ILE A 18 7.367 2.765 -9.167 1.00 0.51 C ATOM 0 H ILE A 18 5.547 -1.417 -9.144 1.00 0.36 H new ATOM 0 HA ILE A 18 8.386 -1.253 -8.287 1.00 0.35 H new ATOM 0 HB ILE A 18 6.167 0.771 -7.810 1.00 0.37 H new ATOM 0 HG12 ILE A 18 8.833 1.193 -9.192 1.00 0.51 H new ATOM 0 HG13 ILE A 18 7.365 0.815 -10.071 1.00 0.51 H new ATOM 0 HG21 ILE A 18 7.961 1.961 -6.535 1.00 0.42 H new ATOM 0 HG22 ILE A 18 7.636 0.358 -5.834 1.00 0.42 H new ATOM 0 HG23 ILE A 18 9.073 0.609 -6.853 1.00 0.42 H new ATOM 0 HD11 ILE A 18 7.776 3.243 -10.057 1.00 0.51 H new ATOM 0 HD12 ILE A 18 6.281 2.863 -9.170 1.00 0.51 H new ATOM 0 HD13 ILE A 18 7.772 3.247 -8.277 1.00 0.51 H new ATOM 284 N ILE A 19 7.607 -2.567 -6.262 1.00 0.34 N ATOM 285 CA ILE A 19 7.145 -3.277 -5.078 1.00 0.29 C ATOM 286 C ILE A 19 6.864 -2.239 -3.983 1.00 0.31 C ATOM 287 O ILE A 19 7.756 -1.475 -3.608 1.00 0.43 O ATOM 288 CB ILE A 19 8.167 -4.349 -4.658 1.00 0.33 C ATOM 289 CG1 ILE A 19 8.392 -5.389 -5.777 1.00 0.39 C ATOM 290 CG2 ILE A 19 7.732 -5.045 -3.358 1.00 0.33 C ATOM 291 CD1 ILE A 19 7.310 -6.471 -5.857 1.00 0.45 C ATOM 0 H ILE A 19 8.587 -2.725 -6.498 1.00 0.34 H new ATOM 0 HA ILE A 19 6.221 -3.819 -5.278 1.00 0.29 H new ATOM 0 HB ILE A 19 9.114 -3.841 -4.478 1.00 0.33 H new ATOM 0 HG12 ILE A 19 8.443 -4.870 -6.734 1.00 0.39 H new ATOM 0 HG13 ILE A 19 9.359 -5.869 -5.623 1.00 0.39 H new ATOM 0 HG21 ILE A 19 8.471 -5.798 -3.083 1.00 0.33 H new ATOM 0 HG22 ILE A 19 7.651 -4.307 -2.560 1.00 0.33 H new ATOM 0 HG23 ILE A 19 6.765 -5.524 -3.508 1.00 0.33 H new ATOM 0 HD11 ILE A 19 7.544 -7.160 -6.668 1.00 0.45 H new ATOM 0 HD12 ILE A 19 7.273 -7.019 -4.915 1.00 0.45 H new ATOM 0 HD13 ILE A 19 6.343 -6.005 -6.044 1.00 0.45 H new ATOM 303 N ARG A 20 5.618 -2.182 -3.510 1.00 0.26 N ATOM 304 CA ARG A 20 5.141 -1.292 -2.463 1.00 0.27 C ATOM 305 C ARG A 20 4.385 -2.126 -1.442 1.00 0.27 C ATOM 306 O ARG A 20 4.246 -3.335 -1.617 1.00 0.29 O ATOM 307 CB ARG A 20 4.218 -0.223 -3.067 1.00 0.30 C ATOM 308 CG ARG A 20 4.942 0.748 -4.001 1.00 0.34 C ATOM 309 CD ARG A 20 6.066 1.487 -3.272 1.00 0.60 C ATOM 310 NE ARG A 20 6.619 2.571 -4.098 1.00 1.32 N ATOM 311 CZ ARG A 20 7.913 2.930 -4.158 1.00 2.29 C ATOM 312 NH1 ARG A 20 8.837 2.289 -3.431 1.00 3.26 N ATOM 313 NH2 ARG A 20 8.279 3.949 -4.945 1.00 2.86 N ATOM 0 H ARG A 20 4.881 -2.789 -3.869 1.00 0.26 H new ATOM 0 HA ARG A 20 5.979 -0.787 -1.983 1.00 0.27 H new ATOM 0 HB2 ARG A 20 3.416 -0.715 -3.617 1.00 0.30 H new ATOM 0 HB3 ARG A 20 3.751 0.341 -2.260 1.00 0.30 H new ATOM 0 HG2 ARG A 20 5.354 0.201 -4.849 1.00 0.34 H new ATOM 0 HG3 ARG A 20 4.230 1.469 -4.402 1.00 0.34 H new ATOM 0 HD2 ARG A 20 5.687 1.898 -2.336 1.00 0.60 H new ATOM 0 HD3 ARG A 20 6.858 0.784 -3.014 1.00 0.60 H new ATOM 0 HE ARG A 20 5.963 3.096 -4.676 1.00 1.32 H new ATOM 0 HH11 ARG A 20 8.562 1.518 -2.822 1.00 3.26 H new ATOM 0 HH12 ARG A 20 9.815 2.572 -3.486 1.00 3.26 H new ATOM 0 HH21 ARG A 20 7.578 4.447 -5.494 1.00 2.86 H new ATOM 0 HH22 ARG A 20 9.259 4.228 -4.996 1.00 2.86 H new ATOM 327 N TYR A 21 3.925 -1.485 -0.365 1.00 0.29 N ATOM 328 CA TYR A 21 3.208 -2.147 0.708 1.00 0.30 C ATOM 329 C TYR A 21 1.957 -1.348 1.048 1.00 0.29 C ATOM 330 O TYR A 21 1.836 -0.187 0.659 1.00 0.28 O ATOM 331 CB TYR A 21 4.070 -2.329 1.970 1.00 0.31 C ATOM 332 CG TYR A 21 5.497 -2.851 1.811 1.00 0.36 C ATOM 333 CD1 TYR A 21 6.426 -2.214 0.965 1.00 0.37 C ATOM 334 CD2 TYR A 21 5.935 -3.933 2.597 1.00 0.42 C ATOM 335 CE1 TYR A 21 7.678 -2.791 0.717 1.00 0.44 C ATOM 336 CE2 TYR A 21 7.238 -4.443 2.437 1.00 0.49 C ATOM 337 CZ TYR A 21 8.101 -3.887 1.479 1.00 0.50 C ATOM 338 OH TYR A 21 9.394 -4.309 1.406 1.00 0.66 O ATOM 0 H TYR A 21 4.045 -0.483 -0.219 1.00 0.29 H new ATOM 0 HA TYR A 21 2.939 -3.143 0.358 1.00 0.30 H new ATOM 0 HB2 TYR A 21 4.124 -1.365 2.476 1.00 0.31 H new ATOM 0 HB3 TYR A 21 3.541 -3.009 2.637 1.00 0.31 H new ATOM 0 HD1 TYR A 21 6.170 -1.272 0.503 1.00 0.37 H new ATOM 0 HD2 TYR A 21 5.270 -4.374 3.325 1.00 0.42 H new ATOM 0 HE1 TYR A 21 8.315 -2.392 -0.059 1.00 0.44 H new ATOM 0 HE2 TYR A 21 7.574 -5.264 3.053 1.00 0.49 H new ATOM 0 HH TYR A 21 9.521 -5.079 1.998 1.00 0.66 H new ATOM 348 N PHE A 22 1.049 -1.966 1.796 1.00 0.30 N ATOM 349 CA PHE A 22 -0.240 -1.406 2.180 1.00 0.31 C ATOM 350 C PHE A 22 -0.704 -2.129 3.439 1.00 0.30 C ATOM 351 O PHE A 22 -0.420 -3.316 3.599 1.00 0.35 O ATOM 352 CB PHE A 22 -1.289 -1.549 1.055 1.00 0.32 C ATOM 353 CG PHE A 22 -1.778 -2.961 0.768 1.00 0.27 C ATOM 354 CD1 PHE A 22 -0.899 -3.938 0.264 1.00 0.28 C ATOM 355 CD2 PHE A 22 -3.114 -3.309 1.050 1.00 0.36 C ATOM 356 CE1 PHE A 22 -1.341 -5.256 0.066 1.00 0.23 C ATOM 357 CE2 PHE A 22 -3.555 -4.630 0.856 1.00 0.37 C ATOM 358 CZ PHE A 22 -2.670 -5.602 0.362 1.00 0.24 C ATOM 0 H PHE A 22 1.197 -2.905 2.165 1.00 0.30 H new ATOM 0 HA PHE A 22 -0.129 -0.338 2.366 1.00 0.31 H new ATOM 0 HB2 PHE A 22 -2.151 -0.933 1.310 1.00 0.32 H new ATOM 0 HB3 PHE A 22 -0.866 -1.140 0.138 1.00 0.32 H new ATOM 0 HD1 PHE A 22 0.121 -3.672 0.028 1.00 0.28 H new ATOM 0 HD2 PHE A 22 -3.800 -2.560 1.416 1.00 0.36 H new ATOM 0 HE1 PHE A 22 -0.660 -6.003 -0.314 1.00 0.23 H new ATOM 0 HE2 PHE A 22 -4.576 -4.897 1.087 1.00 0.37 H new ATOM 0 HZ PHE A 22 -3.011 -6.615 0.210 1.00 0.24 H new ATOM 368 N TYR A 23 -1.412 -1.433 4.330 1.00 0.29 N ATOM 369 CA TYR A 23 -2.162 -2.099 5.382 1.00 0.29 C ATOM 370 C TYR A 23 -3.275 -2.905 4.711 1.00 0.30 C ATOM 371 O TYR A 23 -4.108 -2.316 4.022 1.00 0.42 O ATOM 372 CB TYR A 23 -2.716 -1.054 6.356 1.00 0.34 C ATOM 373 CG TYR A 23 -3.281 -1.625 7.645 1.00 0.40 C ATOM 374 CD1 TYR A 23 -4.571 -2.192 7.680 1.00 0.49 C ATOM 375 CD2 TYR A 23 -2.550 -1.496 8.841 1.00 0.59 C ATOM 376 CE1 TYR A 23 -5.138 -2.590 8.904 1.00 0.61 C ATOM 377 CE2 TYR A 23 -3.124 -1.882 10.064 1.00 0.68 C ATOM 378 CZ TYR A 23 -4.419 -2.419 10.098 1.00 0.62 C ATOM 379 OH TYR A 23 -4.976 -2.796 11.286 1.00 0.71 O ATOM 0 H TYR A 23 -1.478 -0.415 4.340 1.00 0.29 H new ATOM 0 HA TYR A 23 -1.531 -2.773 5.961 1.00 0.29 H new ATOM 0 HB2 TYR A 23 -1.921 -0.351 6.604 1.00 0.34 H new ATOM 0 HB3 TYR A 23 -3.498 -0.486 5.852 1.00 0.34 H new ATOM 0 HD1 TYR A 23 -5.126 -2.321 6.763 1.00 0.49 H new ATOM 0 HD2 TYR A 23 -1.546 -1.099 8.819 1.00 0.59 H new ATOM 0 HE1 TYR A 23 -6.126 -3.027 8.926 1.00 0.61 H new ATOM 0 HE2 TYR A 23 -2.566 -1.765 10.981 1.00 0.68 H new ATOM 0 HH TYR A 23 -4.348 -2.611 12.015 1.00 0.71 H new ATOM 389 N ASN A 24 -3.285 -4.231 4.884 1.00 0.27 N ATOM 390 CA ASN A 24 -4.356 -5.081 4.379 1.00 0.29 C ATOM 391 C ASN A 24 -5.335 -5.347 5.500 1.00 0.33 C ATOM 392 O ASN A 24 -5.155 -6.304 6.248 1.00 0.43 O ATOM 393 CB ASN A 24 -3.812 -6.414 3.857 1.00 0.38 C ATOM 394 CG ASN A 24 -4.882 -7.309 3.249 1.00 0.44 C ATOM 395 OD1 ASN A 24 -6.049 -6.944 3.207 1.00 0.47 O ATOM 396 ND2 ASN A 24 -4.506 -8.475 2.736 1.00 0.50 N ATOM 0 H ASN A 24 -2.551 -4.739 5.377 1.00 0.27 H new ATOM 0 HA ASN A 24 -4.846 -4.568 3.552 1.00 0.29 H new ATOM 0 HB2 ASN A 24 -3.046 -6.216 3.107 1.00 0.38 H new ATOM 0 HB3 ASN A 24 -3.327 -6.945 4.676 1.00 0.38 H new ATOM 0 HD21 ASN A 24 -5.195 -9.085 2.297 1.00 0.50 H new ATOM 0 HD22 ASN A 24 -3.528 -8.760 2.781 1.00 0.50 H new ATOM 403 N ALA A 25 -6.413 -4.568 5.576 1.00 0.30 N ATOM 404 CA ALA A 25 -7.515 -4.826 6.486 1.00 0.38 C ATOM 405 C ALA A 25 -8.049 -6.258 6.410 1.00 0.43 C ATOM 406 O ALA A 25 -8.682 -6.702 7.364 1.00 0.52 O ATOM 407 CB ALA A 25 -8.638 -3.843 6.179 1.00 0.45 C ATOM 0 H ALA A 25 -6.542 -3.735 5.001 1.00 0.30 H new ATOM 0 HA ALA A 25 -7.137 -4.695 7.500 1.00 0.38 H new ATOM 0 HB1 ALA A 25 -9.474 -4.023 6.854 1.00 0.45 H new ATOM 0 HB2 ALA A 25 -8.276 -2.824 6.314 1.00 0.45 H new ATOM 0 HB3 ALA A 25 -8.968 -3.978 5.149 1.00 0.45 H new ATOM 413 N LYS A 26 -7.814 -6.992 5.314 1.00 0.46 N ATOM 414 CA LYS A 26 -8.348 -8.347 5.224 1.00 0.61 C ATOM 415 C LYS A 26 -7.533 -9.305 6.106 1.00 0.80 C ATOM 416 O LYS A 26 -8.023 -10.373 6.464 1.00 1.03 O ATOM 417 CB LYS A 26 -8.396 -8.825 3.764 1.00 0.71 C ATOM 418 CG LYS A 26 -9.704 -9.565 3.426 1.00 0.94 C ATOM 419 CD LYS A 26 -9.457 -10.782 2.519 1.00 1.78 C ATOM 420 CE LYS A 26 -10.579 -10.989 1.482 1.00 2.28 C ATOM 421 NZ LYS A 26 -11.090 -12.375 1.464 1.00 3.37 N ATOM 0 H LYS A 26 -7.276 -6.680 4.506 1.00 0.46 H new ATOM 0 HA LYS A 26 -9.373 -8.340 5.596 1.00 0.61 H new ATOM 0 HB2 LYS A 26 -8.286 -7.967 3.101 1.00 0.71 H new ATOM 0 HB3 LYS A 26 -7.550 -9.485 3.574 1.00 0.71 H new ATOM 0 HG2 LYS A 26 -10.185 -9.891 4.348 1.00 0.94 H new ATOM 0 HG3 LYS A 26 -10.392 -8.879 2.933 1.00 0.94 H new ATOM 0 HD2 LYS A 26 -8.507 -10.656 2.000 1.00 1.78 H new ATOM 0 HD3 LYS A 26 -9.368 -11.677 3.135 1.00 1.78 H new ATOM 0 HE2 LYS A 26 -11.400 -10.306 1.700 1.00 2.28 H new ATOM 0 HE3 LYS A 26 -10.205 -10.731 0.491 1.00 2.28 H new ATOM 0 HZ1 LYS A 26 -11.842 -12.459 0.750 1.00 3.37 H new ATOM 0 HZ2 LYS A 26 -10.315 -13.028 1.229 1.00 3.37 H new ATOM 0 HZ3 LYS A 26 -11.474 -12.616 2.400 1.00 3.37 H new ATOM 435 N ALA A 27 -6.285 -8.930 6.420 1.00 0.75 N ATOM 436 CA ALA A 27 -5.351 -9.690 7.245 1.00 0.96 C ATOM 437 C ALA A 27 -5.057 -8.980 8.572 1.00 1.00 C ATOM 438 O ALA A 27 -4.693 -9.627 9.549 1.00 1.23 O ATOM 439 CB ALA A 27 -4.061 -9.899 6.447 1.00 1.01 C ATOM 0 H ALA A 27 -5.887 -8.051 6.089 1.00 0.75 H new ATOM 0 HA ALA A 27 -5.799 -10.652 7.496 1.00 0.96 H new ATOM 0 HB1 ALA A 27 -3.349 -10.466 7.047 1.00 1.01 H new ATOM 0 HB2 ALA A 27 -4.284 -10.449 5.533 1.00 1.01 H new ATOM 0 HB3 ALA A 27 -3.630 -8.931 6.192 1.00 1.01 H new ATOM 445 N GLY A 28 -5.182 -7.652 8.605 1.00 0.88 N ATOM 446 CA GLY A 28 -4.890 -6.819 9.759 1.00 1.03 C ATOM 447 C GLY A 28 -3.405 -6.469 9.883 1.00 1.04 C ATOM 448 O GLY A 28 -2.990 -6.015 10.944 1.00 2.05 O ATOM 0 H GLY A 28 -5.500 -7.115 7.799 1.00 0.88 H new ATOM 0 HA2 GLY A 28 -5.470 -5.899 9.692 1.00 1.03 H new ATOM 0 HA3 GLY A 28 -5.213 -7.334 10.663 1.00 1.03 H new ATOM 452 N LEU A 29 -2.608 -6.651 8.820 1.00 0.45 N ATOM 453 CA LEU A 29 -1.165 -6.426 8.837 1.00 0.41 C ATOM 454 C LEU A 29 -0.728 -5.786 7.515 1.00 0.41 C ATOM 455 O LEU A 29 -1.501 -5.747 6.555 1.00 0.65 O ATOM 456 CB LEU A 29 -0.468 -7.771 9.120 1.00 0.65 C ATOM 457 CG LEU A 29 0.935 -7.666 9.756 1.00 1.30 C ATOM 458 CD1 LEU A 29 1.082 -8.762 10.817 1.00 2.43 C ATOM 459 CD2 LEU A 29 2.078 -7.843 8.745 1.00 2.27 C ATOM 0 H LEU A 29 -2.958 -6.963 7.914 1.00 0.45 H new ATOM 0 HA LEU A 29 -0.879 -5.730 9.626 1.00 0.41 H new ATOM 0 HB2 LEU A 29 -1.105 -8.360 9.780 1.00 0.65 H new ATOM 0 HB3 LEU A 29 -0.384 -8.322 8.183 1.00 0.65 H new ATOM 0 HG LEU A 29 1.012 -6.664 10.177 1.00 1.30 H new ATOM 0 HD11 LEU A 29 2.070 -8.697 11.273 1.00 2.43 H new ATOM 0 HD12 LEU A 29 0.319 -8.630 11.584 1.00 2.43 H new ATOM 0 HD13 LEU A 29 0.962 -9.739 10.350 1.00 2.43 H new ATOM 0 HD21 LEU A 29 3.035 -7.758 9.259 1.00 2.27 H new ATOM 0 HD22 LEU A 29 2.003 -8.826 8.279 1.00 2.27 H new ATOM 0 HD23 LEU A 29 2.008 -7.072 7.978 1.00 2.27 H new ATOM 471 N CYS A 30 0.497 -5.253 7.478 1.00 0.34 N ATOM 472 CA CYS A 30 1.051 -4.576 6.314 1.00 0.32 C ATOM 473 C CYS A 30 1.633 -5.603 5.343 1.00 0.36 C ATOM 474 O CYS A 30 2.483 -6.401 5.731 1.00 0.42 O ATOM 475 CB CYS A 30 2.102 -3.573 6.779 1.00 0.39 C ATOM 476 SG CYS A 30 1.440 -2.220 7.785 1.00 0.46 S ATOM 0 H CYS A 30 1.137 -5.283 8.271 1.00 0.34 H new ATOM 0 HA CYS A 30 0.270 -4.033 5.782 1.00 0.32 H new ATOM 0 HB2 CYS A 30 2.863 -4.101 7.354 1.00 0.39 H new ATOM 0 HB3 CYS A 30 2.599 -3.152 5.905 1.00 0.39 H new ATOM 481 N GLN A 31 1.169 -5.601 4.092 1.00 0.39 N ATOM 482 CA GLN A 31 1.518 -6.587 3.076 1.00 0.45 C ATOM 483 C GLN A 31 2.063 -5.883 1.850 1.00 0.38 C ATOM 484 O GLN A 31 1.889 -4.678 1.698 1.00 0.38 O ATOM 485 CB GLN A 31 0.289 -7.420 2.695 1.00 0.57 C ATOM 486 CG GLN A 31 0.200 -8.666 3.579 1.00 0.70 C ATOM 487 CD GLN A 31 -1.159 -9.340 3.453 1.00 0.95 C ATOM 488 OE1 GLN A 31 -1.806 -9.278 2.412 1.00 1.74 O ATOM 489 NE2 GLN A 31 -1.632 -9.966 4.523 1.00 1.35 N ATOM 0 H GLN A 31 0.521 -4.891 3.751 1.00 0.39 H new ATOM 0 HA GLN A 31 2.279 -7.255 3.479 1.00 0.45 H new ATOM 0 HB2 GLN A 31 -0.614 -6.821 2.807 1.00 0.57 H new ATOM 0 HB3 GLN A 31 0.350 -7.713 1.647 1.00 0.57 H new ATOM 0 HG2 GLN A 31 0.984 -9.369 3.299 1.00 0.70 H new ATOM 0 HG3 GLN A 31 0.376 -8.390 4.619 1.00 0.70 H new ATOM 0 HE21 GLN A 31 -1.077 -10.005 5.378 1.00 1.35 H new ATOM 0 HE22 GLN A 31 -2.551 -10.408 4.491 1.00 1.35 H new ATOM 498 N THR A 32 2.729 -6.666 1.002 1.00 0.43 N ATOM 499 CA THR A 32 3.461 -6.207 -0.170 1.00 0.31 C ATOM 500 C THR A 32 2.572 -6.344 -1.408 1.00 0.30 C ATOM 501 O THR A 32 1.652 -7.162 -1.414 1.00 0.37 O ATOM 502 CB THR A 32 4.771 -7.009 -0.307 1.00 0.34 C ATOM 503 OG1 THR A 32 4.549 -8.310 -0.807 1.00 0.40 O ATOM 504 CG2 THR A 32 5.478 -7.169 1.041 1.00 0.64 C ATOM 0 H THR A 32 2.773 -7.678 1.121 1.00 0.43 H new ATOM 0 HA THR A 32 3.727 -5.155 -0.064 1.00 0.31 H new ATOM 0 HB THR A 32 5.386 -6.437 -1.002 1.00 0.34 H new ATOM 0 HG1 THR A 32 5.404 -8.783 -0.880 1.00 0.40 H new ATOM 0 HG21 THR A 32 6.397 -7.739 0.905 1.00 0.64 H new ATOM 0 HG22 THR A 32 5.718 -6.185 1.445 1.00 0.64 H new ATOM 0 HG23 THR A 32 4.823 -7.696 1.735 1.00 0.64 H new ATOM 512 N PHE A 33 2.830 -5.554 -2.450 1.00 0.25 N ATOM 513 CA PHE A 33 2.146 -5.654 -3.728 1.00 0.26 C ATOM 514 C PHE A 33 2.985 -4.942 -4.789 1.00 0.22 C ATOM 515 O PHE A 33 3.853 -4.142 -4.451 1.00 0.25 O ATOM 516 CB PHE A 33 0.722 -5.079 -3.631 1.00 0.30 C ATOM 517 CG PHE A 33 0.607 -3.563 -3.637 1.00 0.26 C ATOM 518 CD1 PHE A 33 1.092 -2.794 -2.562 1.00 0.26 C ATOM 519 CD2 PHE A 33 -0.021 -2.917 -4.717 1.00 0.28 C ATOM 520 CE1 PHE A 33 0.959 -1.393 -2.578 1.00 0.30 C ATOM 521 CE2 PHE A 33 -0.097 -1.516 -4.763 1.00 0.27 C ATOM 522 CZ PHE A 33 0.387 -0.752 -3.690 1.00 0.31 C ATOM 0 H PHE A 33 3.533 -4.816 -2.424 1.00 0.25 H new ATOM 0 HA PHE A 33 2.037 -6.700 -4.014 1.00 0.26 H new ATOM 0 HB2 PHE A 33 0.137 -5.470 -4.464 1.00 0.30 H new ATOM 0 HB3 PHE A 33 0.263 -5.454 -2.716 1.00 0.30 H new ATOM 0 HD1 PHE A 33 1.567 -3.280 -1.723 1.00 0.26 H new ATOM 0 HD2 PHE A 33 -0.448 -3.503 -5.517 1.00 0.28 H new ATOM 0 HE1 PHE A 33 1.297 -0.810 -1.734 1.00 0.30 H new ATOM 0 HE2 PHE A 33 -0.528 -1.026 -5.624 1.00 0.27 H new ATOM 0 HZ PHE A 33 0.320 0.326 -3.719 1.00 0.31 H new ATOM 532 N VAL A 34 2.744 -5.234 -6.068 1.00 0.29 N ATOM 533 CA VAL A 34 3.319 -4.469 -7.167 1.00 0.27 C ATOM 534 C VAL A 34 2.456 -3.225 -7.365 1.00 0.26 C ATOM 535 O VAL A 34 1.238 -3.329 -7.316 1.00 0.41 O ATOM 536 CB VAL A 34 3.355 -5.335 -8.438 1.00 0.35 C ATOM 537 CG1 VAL A 34 3.642 -4.487 -9.686 1.00 0.32 C ATOM 538 CG2 VAL A 34 4.437 -6.413 -8.300 1.00 0.53 C ATOM 0 H VAL A 34 2.147 -6.005 -6.367 1.00 0.29 H new ATOM 0 HA VAL A 34 4.344 -4.170 -6.946 1.00 0.27 H new ATOM 0 HB VAL A 34 2.376 -5.799 -8.555 1.00 0.35 H new ATOM 0 HG11 VAL A 34 3.661 -5.130 -10.566 1.00 0.32 H new ATOM 0 HG12 VAL A 34 2.862 -3.735 -9.802 1.00 0.32 H new ATOM 0 HG13 VAL A 34 4.608 -3.994 -9.576 1.00 0.32 H new ATOM 0 HG21 VAL A 34 4.459 -7.024 -9.202 1.00 0.53 H new ATOM 0 HG22 VAL A 34 5.408 -5.938 -8.160 1.00 0.53 H new ATOM 0 HG23 VAL A 34 4.214 -7.044 -7.440 1.00 0.53 H new ATOM 548 N TYR A 35 3.074 -2.066 -7.594 1.00 0.35 N ATOM 549 CA TYR A 35 2.404 -0.799 -7.838 1.00 0.29 C ATOM 550 C TYR A 35 2.825 -0.246 -9.206 1.00 0.31 C ATOM 551 O TYR A 35 3.969 -0.441 -9.609 1.00 0.41 O ATOM 552 CB TYR A 35 2.794 0.135 -6.692 1.00 0.30 C ATOM 553 CG TYR A 35 2.386 1.574 -6.865 1.00 0.23 C ATOM 554 CD1 TYR A 35 1.027 1.925 -6.931 1.00 0.28 C ATOM 555 CD2 TYR A 35 3.379 2.558 -7.001 1.00 0.26 C ATOM 556 CE1 TYR A 35 0.666 3.249 -7.220 1.00 0.34 C ATOM 557 CE2 TYR A 35 3.008 3.895 -7.190 1.00 0.32 C ATOM 558 CZ TYR A 35 1.665 4.216 -7.394 1.00 0.35 C ATOM 559 OH TYR A 35 1.365 5.429 -7.910 1.00 0.46 O ATOM 0 H TYR A 35 4.091 -1.986 -7.614 1.00 0.35 H new ATOM 0 HA TYR A 35 1.320 -0.908 -7.866 1.00 0.29 H new ATOM 0 HB2 TYR A 35 2.350 -0.243 -5.771 1.00 0.30 H new ATOM 0 HB3 TYR A 35 3.876 0.094 -6.565 1.00 0.30 H new ATOM 0 HD1 TYR A 35 0.265 1.179 -6.760 1.00 0.28 H new ATOM 0 HD2 TYR A 35 4.423 2.285 -6.960 1.00 0.26 H new ATOM 0 HE1 TYR A 35 -0.375 3.522 -7.308 1.00 0.34 H new ATOM 0 HE2 TYR A 35 3.757 4.673 -7.178 1.00 0.32 H new ATOM 0 HH TYR A 35 0.474 5.400 -8.317 1.00 0.46 H new ATOM 569 N GLY A 36 1.912 0.436 -9.910 1.00 0.33 N ATOM 570 CA GLY A 36 2.114 1.006 -11.243 1.00 0.49 C ATOM 571 C GLY A 36 3.291 1.978 -11.253 1.00 0.52 C ATOM 572 O GLY A 36 4.318 1.714 -11.870 1.00 0.94 O ATOM 0 H GLY A 36 0.974 0.611 -9.549 1.00 0.33 H new ATOM 0 HA2 GLY A 36 2.293 0.206 -11.961 1.00 0.49 H new ATOM 0 HA3 GLY A 36 1.209 1.523 -11.562 1.00 0.49 H new ATOM 576 N GLY A 37 3.125 3.122 -10.581 1.00 0.38 N ATOM 577 CA GLY A 37 4.137 4.172 -10.503 1.00 0.46 C ATOM 578 C GLY A 37 3.592 5.543 -10.903 1.00 0.70 C ATOM 579 O GLY A 37 4.277 6.294 -11.590 1.00 1.83 O ATOM 0 H GLY A 37 2.271 3.344 -10.070 1.00 0.38 H new ATOM 0 HA2 GLY A 37 4.526 4.222 -9.486 1.00 0.46 H new ATOM 0 HA3 GLY A 37 4.974 3.914 -11.152 1.00 0.46 H new ATOM 583 N CYS A 38 2.367 5.869 -10.479 1.00 0.66 N ATOM 584 CA CYS A 38 1.625 7.079 -10.821 1.00 0.51 C ATOM 585 C CYS A 38 0.251 6.986 -10.145 1.00 0.49 C ATOM 586 O CYS A 38 -0.234 5.879 -9.901 1.00 0.56 O ATOM 587 CB CYS A 38 1.456 7.237 -12.340 1.00 0.72 C ATOM 588 SG CYS A 38 0.164 6.214 -13.086 1.00 1.49 S ATOM 0 H CYS A 38 1.840 5.259 -9.853 1.00 0.66 H new ATOM 0 HA CYS A 38 2.177 7.952 -10.473 1.00 0.51 H new ATOM 0 HB2 CYS A 38 1.239 8.283 -12.558 1.00 0.72 H new ATOM 0 HB3 CYS A 38 2.405 7.002 -12.821 1.00 0.72 H new ATOM 593 N ARG A 39 -0.365 8.118 -9.787 1.00 0.55 N ATOM 594 CA ARG A 39 -1.677 8.150 -9.136 1.00 0.61 C ATOM 595 C ARG A 39 -1.708 7.297 -7.856 1.00 0.55 C ATOM 596 O ARG A 39 -2.678 6.585 -7.602 1.00 0.61 O ATOM 597 CB ARG A 39 -2.767 7.724 -10.143 1.00 0.68 C ATOM 598 CG ARG A 39 -2.987 8.787 -11.227 1.00 0.99 C ATOM 599 CD ARG A 39 -4.009 9.840 -10.769 1.00 2.14 C ATOM 600 NE ARG A 39 -5.394 9.343 -10.875 1.00 3.04 N ATOM 601 CZ ARG A 39 -6.118 9.304 -12.007 1.00 3.56 C ATOM 602 NH1 ARG A 39 -5.578 9.718 -13.157 1.00 3.44 N ATOM 603 NH2 ARG A 39 -7.376 8.847 -11.986 1.00 4.78 N ATOM 0 H ARG A 39 0.036 9.043 -9.942 1.00 0.55 H new ATOM 0 HA ARG A 39 -1.880 9.173 -8.818 1.00 0.61 H new ATOM 0 HB2 ARG A 39 -2.482 6.782 -10.611 1.00 0.68 H new ATOM 0 HB3 ARG A 39 -3.703 7.546 -9.613 1.00 0.68 H new ATOM 0 HG2 ARG A 39 -2.040 9.273 -11.462 1.00 0.99 H new ATOM 0 HG3 ARG A 39 -3.337 8.310 -12.143 1.00 0.99 H new ATOM 0 HD2 ARG A 39 -3.802 10.122 -9.737 1.00 2.14 H new ATOM 0 HD3 ARG A 39 -3.899 10.740 -11.374 1.00 2.14 H new ATOM 0 HE ARG A 39 -5.837 9.002 -10.022 1.00 3.04 H new ATOM 0 HH11 ARG A 39 -4.618 10.063 -13.175 1.00 3.44 H new ATOM 0 HH12 ARG A 39 -6.126 9.689 -14.017 1.00 3.44 H new ATOM 0 HH21 ARG A 39 -7.788 8.527 -11.109 1.00 4.78 H new ATOM 0 HH22 ARG A 39 -7.923 8.819 -12.847 1.00 4.78 H new ATOM 617 N ALA A 40 -0.645 7.356 -7.049 1.00 0.47 N ATOM 618 CA ALA A 40 -0.543 6.556 -5.836 1.00 0.42 C ATOM 619 C ALA A 40 -1.684 6.884 -4.865 1.00 0.46 C ATOM 620 O ALA A 40 -2.101 8.036 -4.766 1.00 0.67 O ATOM 621 CB ALA A 40 0.828 6.751 -5.176 1.00 0.44 C ATOM 0 H ALA A 40 0.161 7.957 -7.221 1.00 0.47 H new ATOM 0 HA ALA A 40 -0.637 5.505 -6.108 1.00 0.42 H new ATOM 0 HB1 ALA A 40 0.886 6.146 -4.271 1.00 0.44 H new ATOM 0 HB2 ALA A 40 1.612 6.444 -5.868 1.00 0.44 H new ATOM 0 HB3 ALA A 40 0.962 7.802 -4.919 1.00 0.44 H new ATOM 627 N LYS A 41 -2.171 5.873 -4.141 1.00 0.43 N ATOM 628 CA LYS A 41 -3.162 6.053 -3.089 1.00 0.47 C ATOM 629 C LYS A 41 -2.472 6.448 -1.780 1.00 0.41 C ATOM 630 O LYS A 41 -1.245 6.526 -1.723 1.00 0.46 O ATOM 631 CB LYS A 41 -3.955 4.756 -2.910 1.00 0.56 C ATOM 632 CG LYS A 41 -4.665 4.292 -4.183 1.00 1.15 C ATOM 633 CD LYS A 41 -5.796 5.240 -4.606 1.00 1.08 C ATOM 634 CE LYS A 41 -7.083 4.434 -4.828 1.00 2.00 C ATOM 635 NZ LYS A 41 -8.199 5.274 -5.305 1.00 2.59 N ATOM 0 H LYS A 41 -1.884 4.903 -4.273 1.00 0.43 H new ATOM 0 HA LYS A 41 -3.849 6.852 -3.368 1.00 0.47 H new ATOM 0 HB2 LYS A 41 -3.279 3.970 -2.574 1.00 0.56 H new ATOM 0 HB3 LYS A 41 -4.695 4.898 -2.122 1.00 0.56 H new ATOM 0 HG2 LYS A 41 -3.939 4.215 -4.992 1.00 1.15 H new ATOM 0 HG3 LYS A 41 -5.073 3.294 -4.024 1.00 1.15 H new ATOM 0 HD2 LYS A 41 -5.956 5.997 -3.839 1.00 1.08 H new ATOM 0 HD3 LYS A 41 -5.521 5.766 -5.520 1.00 1.08 H new ATOM 0 HE2 LYS A 41 -6.892 3.643 -5.553 1.00 2.00 H new ATOM 0 HE3 LYS A 41 -7.370 3.949 -3.895 1.00 2.00 H new ATOM 0 HZ1 LYS A 41 -9.045 4.684 -5.440 1.00 2.59 H new ATOM 0 HZ2 LYS A 41 -8.401 6.014 -4.603 1.00 2.59 H new ATOM 0 HZ3 LYS A 41 -7.938 5.717 -6.209 1.00 2.59 H new ATOM 649 N ARG A 42 -3.258 6.699 -0.729 1.00 0.42 N ATOM 650 CA ARG A 42 -2.714 7.062 0.573 1.00 0.46 C ATOM 651 C ARG A 42 -2.049 5.838 1.204 1.00 0.47 C ATOM 652 O ARG A 42 -0.910 5.913 1.663 1.00 0.62 O ATOM 653 CB ARG A 42 -3.817 7.697 1.447 1.00 0.50 C ATOM 654 CG ARG A 42 -3.899 9.226 1.240 1.00 0.65 C ATOM 655 CD ARG A 42 -3.788 10.004 2.562 1.00 1.49 C ATOM 656 NE ARG A 42 -5.090 10.118 3.243 1.00 2.15 N ATOM 657 CZ ARG A 42 -5.978 11.114 3.064 1.00 2.73 C ATOM 658 NH1 ARG A 42 -5.721 12.099 2.194 1.00 3.08 N ATOM 659 NH2 ARG A 42 -7.125 11.126 3.752 1.00 4.05 N ATOM 0 H ARG A 42 -4.277 6.656 -0.760 1.00 0.42 H new ATOM 0 HA ARG A 42 -1.938 7.821 0.472 1.00 0.46 H new ATOM 0 HB2 ARG A 42 -4.779 7.245 1.205 1.00 0.50 H new ATOM 0 HB3 ARG A 42 -3.619 7.482 2.497 1.00 0.50 H new ATOM 0 HG2 ARG A 42 -3.101 9.542 0.568 1.00 0.65 H new ATOM 0 HG3 ARG A 42 -4.843 9.474 0.754 1.00 0.65 H new ATOM 0 HD2 ARG A 42 -3.077 9.503 3.219 1.00 1.49 H new ATOM 0 HD3 ARG A 42 -3.393 11.001 2.365 1.00 1.49 H new ATOM 0 HE ARG A 42 -5.339 9.382 3.904 1.00 2.15 H new ATOM 0 HH11 ARG A 42 -4.850 12.097 1.664 1.00 3.08 H new ATOM 0 HH12 ARG A 42 -6.397 12.852 2.062 1.00 3.08 H new ATOM 0 HH21 ARG A 42 -7.330 10.379 4.415 1.00 4.05 H new ATOM 0 HH22 ARG A 42 -7.795 11.883 3.613 1.00 4.05 H new ATOM 673 N ASN A 43 -2.737 4.699 1.199 1.00 0.49 N ATOM 674 CA ASN A 43 -2.223 3.436 1.713 1.00 0.61 C ATOM 675 C ASN A 43 -1.145 2.850 0.782 1.00 0.58 C ATOM 676 O ASN A 43 -1.380 1.839 0.122 1.00 0.72 O ATOM 677 CB ASN A 43 -3.423 2.493 1.892 1.00 0.76 C ATOM 678 CG ASN A 43 -3.101 1.212 2.656 1.00 1.07 C ATOM 679 OD1 ASN A 43 -2.049 1.091 3.274 1.00 1.94 O ATOM 680 ND2 ASN A 43 -4.013 0.245 2.654 1.00 0.60 N ATOM 0 H ASN A 43 -3.685 4.629 0.830 1.00 0.49 H new ATOM 0 HA ASN A 43 -1.728 3.582 2.673 1.00 0.61 H new ATOM 0 HB2 ASN A 43 -4.215 3.027 2.417 1.00 0.76 H new ATOM 0 HB3 ASN A 43 -3.813 2.229 0.909 1.00 0.76 H new ATOM 0 HD21 ASN A 43 -3.844 -0.617 3.173 1.00 0.60 H new ATOM 0 HD22 ASN A 43 -4.882 0.365 2.134 1.00 0.60 H new ATOM 687 N ASN A 44 0.031 3.491 0.712 1.00 0.46 N ATOM 688 CA ASN A 44 1.173 3.056 -0.097 1.00 0.39 C ATOM 689 C ASN A 44 2.485 3.334 0.646 1.00 0.37 C ATOM 690 O ASN A 44 2.897 4.490 0.742 1.00 0.58 O ATOM 691 CB ASN A 44 1.152 3.760 -1.466 1.00 0.39 C ATOM 692 CG ASN A 44 2.320 3.375 -2.386 1.00 1.51 C ATOM 693 OD1 ASN A 44 3.437 3.107 -1.955 1.00 3.12 O ATOM 694 ND2 ASN A 44 2.090 3.357 -3.697 1.00 1.04 N ATOM 0 H ASN A 44 0.216 4.349 1.231 1.00 0.46 H new ATOM 0 HA ASN A 44 1.101 1.982 -0.266 1.00 0.39 H new ATOM 0 HB2 ASN A 44 0.214 3.525 -1.969 1.00 0.39 H new ATOM 0 HB3 ASN A 44 1.168 4.838 -1.308 1.00 0.39 H new ATOM 0 HD21 ASN A 44 2.843 3.120 -4.344 1.00 1.04 H new ATOM 0 HD22 ASN A 44 1.161 3.580 -4.055 1.00 1.04 H new ATOM 701 N PHE A 45 3.153 2.285 1.138 1.00 0.25 N ATOM 702 CA PHE A 45 4.406 2.385 1.880 1.00 0.29 C ATOM 703 C PHE A 45 5.529 1.624 1.181 1.00 0.32 C ATOM 704 O PHE A 45 5.300 0.953 0.174 1.00 0.39 O ATOM 705 CB PHE A 45 4.194 1.838 3.291 1.00 0.31 C ATOM 706 CG PHE A 45 2.932 2.364 3.931 1.00 0.33 C ATOM 707 CD1 PHE A 45 2.900 3.673 4.439 1.00 0.40 C ATOM 708 CD2 PHE A 45 1.769 1.576 3.948 1.00 0.36 C ATOM 709 CE1 PHE A 45 1.718 4.168 5.011 1.00 0.45 C ATOM 710 CE2 PHE A 45 0.624 2.037 4.617 1.00 0.40 C ATOM 711 CZ PHE A 45 0.595 3.334 5.149 1.00 0.42 C ATOM 0 H PHE A 45 2.828 1.325 1.027 1.00 0.25 H new ATOM 0 HA PHE A 45 4.702 3.433 1.929 1.00 0.29 H new ATOM 0 HB2 PHE A 45 4.152 0.749 3.253 1.00 0.31 H new ATOM 0 HB3 PHE A 45 5.050 2.102 3.912 1.00 0.31 H new ATOM 0 HD1 PHE A 45 3.781 4.296 4.390 1.00 0.40 H new ATOM 0 HD2 PHE A 45 1.756 0.619 3.448 1.00 0.36 H new ATOM 0 HE1 PHE A 45 1.671 5.194 5.346 1.00 0.45 H new ATOM 0 HE2 PHE A 45 -0.236 1.392 4.722 1.00 0.40 H new ATOM 0 HZ PHE A 45 -0.286 3.690 5.662 1.00 0.42 H new ATOM 721 N LYS A 46 6.747 1.743 1.726 1.00 0.39 N ATOM 722 CA LYS A 46 7.972 1.152 1.197 1.00 0.46 C ATOM 723 C LYS A 46 8.504 0.041 2.099 1.00 0.42 C ATOM 724 O LYS A 46 9.458 -0.644 1.738 1.00 0.51 O ATOM 725 CB LYS A 46 9.029 2.246 1.031 1.00 0.58 C ATOM 726 CG LYS A 46 8.395 3.521 0.470 1.00 1.33 C ATOM 727 CD LYS A 46 9.416 4.348 -0.320 1.00 1.50 C ATOM 728 CE LYS A 46 8.877 5.741 -0.682 1.00 2.92 C ATOM 729 NZ LYS A 46 7.604 5.693 -1.431 1.00 4.50 N ATOM 0 H LYS A 46 6.906 2.276 2.581 1.00 0.39 H new ATOM 0 HA LYS A 46 7.743 0.703 0.230 1.00 0.46 H new ATOM 0 HB2 LYS A 46 9.496 2.458 1.993 1.00 0.58 H new ATOM 0 HB3 LYS A 46 9.818 1.900 0.363 1.00 0.58 H new ATOM 0 HG2 LYS A 46 7.557 3.259 -0.176 1.00 1.33 H new ATOM 0 HG3 LYS A 46 7.992 4.120 1.287 1.00 1.33 H new ATOM 0 HD2 LYS A 46 10.328 4.454 0.267 1.00 1.50 H new ATOM 0 HD3 LYS A 46 9.685 3.816 -1.232 1.00 1.50 H new ATOM 0 HE2 LYS A 46 8.732 6.317 0.232 1.00 2.92 H new ATOM 0 HE3 LYS A 46 9.622 6.269 -1.277 1.00 2.92 H new ATOM 0 HZ1 LYS A 46 7.335 6.655 -1.720 1.00 4.50 H new ATOM 0 HZ2 LYS A 46 7.721 5.098 -2.276 1.00 4.50 H new ATOM 0 HZ3 LYS A 46 6.860 5.292 -0.825 1.00 4.50 H new ATOM 743 N SER A 47 7.883 -0.139 3.264 1.00 0.42 N ATOM 744 CA SER A 47 8.158 -1.246 4.162 1.00 0.45 C ATOM 745 C SER A 47 6.989 -1.434 5.123 1.00 0.38 C ATOM 746 O SER A 47 6.193 -0.512 5.333 1.00 0.33 O ATOM 747 CB SER A 47 9.456 -0.998 4.934 1.00 0.54 C ATOM 748 OG SER A 47 9.287 0.104 5.808 1.00 0.54 O ATOM 0 H SER A 47 7.163 0.495 3.611 1.00 0.42 H new ATOM 0 HA SER A 47 8.281 -2.157 3.576 1.00 0.45 H new ATOM 0 HB2 SER A 47 9.728 -1.887 5.502 1.00 0.54 H new ATOM 0 HB3 SER A 47 10.272 -0.802 4.239 1.00 0.54 H new ATOM 0 HG SER A 47 10.155 0.361 6.182 1.00 0.54 H new ATOM 754 N ALA A 48 6.920 -2.619 5.740 1.00 0.40 N ATOM 755 CA ALA A 48 6.013 -2.849 6.849 1.00 0.31 C ATOM 756 C ALA A 48 6.351 -1.921 8.009 1.00 0.32 C ATOM 757 O ALA A 48 5.443 -1.434 8.669 1.00 0.32 O ATOM 758 CB ALA A 48 6.032 -4.312 7.295 1.00 0.33 C ATOM 0 H ALA A 48 7.485 -3.428 5.483 1.00 0.40 H new ATOM 0 HA ALA A 48 5.001 -2.627 6.509 1.00 0.31 H new ATOM 0 HB1 ALA A 48 5.341 -4.448 8.127 1.00 0.33 H new ATOM 0 HB2 ALA A 48 5.729 -4.950 6.464 1.00 0.33 H new ATOM 0 HB3 ALA A 48 7.039 -4.583 7.612 1.00 0.33 H new ATOM 764 N GLU A 49 7.640 -1.657 8.248 1.00 0.44 N ATOM 765 CA GLU A 49 8.050 -0.755 9.311 1.00 0.54 C ATOM 766 C GLU A 49 7.337 0.586 9.158 1.00 0.48 C ATOM 767 O GLU A 49 6.645 1.030 10.074 1.00 0.49 O ATOM 768 CB GLU A 49 9.578 -0.608 9.339 1.00 0.78 C ATOM 769 CG GLU A 49 10.012 0.298 10.500 1.00 1.41 C ATOM 770 CD GLU A 49 11.520 0.287 10.720 1.00 1.52 C ATOM 771 OE1 GLU A 49 12.081 -0.828 10.738 1.00 2.32 O ATOM 772 OE2 GLU A 49 12.074 1.399 10.866 1.00 2.11 O ATOM 0 H GLU A 49 8.412 -2.059 7.716 1.00 0.44 H new ATOM 0 HA GLU A 49 7.759 -1.174 10.274 1.00 0.54 H new ATOM 0 HB2 GLU A 49 10.041 -1.589 9.443 1.00 0.78 H new ATOM 0 HB3 GLU A 49 9.926 -0.190 8.394 1.00 0.78 H new ATOM 0 HG2 GLU A 49 9.685 1.319 10.301 1.00 1.41 H new ATOM 0 HG3 GLU A 49 9.513 -0.024 11.414 1.00 1.41 H new ATOM 779 N ASP A 50 7.471 1.225 7.991 1.00 0.45 N ATOM 780 CA ASP A 50 6.907 2.559 7.820 1.00 0.43 C ATOM 781 C ASP A 50 5.380 2.497 7.765 1.00 0.38 C ATOM 782 O ASP A 50 4.705 3.338 8.359 1.00 0.41 O ATOM 783 CB ASP A 50 7.511 3.280 6.614 1.00 0.59 C ATOM 784 CG ASP A 50 7.617 4.774 6.880 1.00 1.41 C ATOM 785 OD1 ASP A 50 8.326 5.142 7.853 1.00 2.66 O ATOM 786 OD2 ASP A 50 7.010 5.520 6.090 1.00 2.40 O ATOM 0 H ASP A 50 7.952 0.849 7.174 1.00 0.45 H new ATOM 0 HA ASP A 50 7.174 3.156 8.692 1.00 0.43 H new ATOM 0 HB2 ASP A 50 8.499 2.873 6.398 1.00 0.59 H new ATOM 0 HB3 ASP A 50 6.894 3.105 5.733 1.00 0.59 H new ATOM 791 N CYS A 51 4.841 1.472 7.089 1.00 0.33 N ATOM 792 CA CYS A 51 3.408 1.192 7.101 1.00 0.28 C ATOM 793 C CYS A 51 2.843 1.163 8.515 1.00 0.30 C ATOM 794 O CYS A 51 1.907 1.893 8.813 1.00 0.37 O ATOM 795 CB CYS A 51 3.106 -0.121 6.384 1.00 0.23 C ATOM 796 SG CYS A 51 1.371 -0.633 6.458 1.00 0.36 S ATOM 0 H CYS A 51 5.386 0.821 6.524 1.00 0.33 H new ATOM 0 HA CYS A 51 2.919 2.007 6.567 1.00 0.28 H new ATOM 0 HB2 CYS A 51 3.400 -0.026 5.339 1.00 0.23 H new ATOM 0 HB3 CYS A 51 3.723 -0.908 6.818 1.00 0.23 H new ATOM 801 N MET A 52 3.408 0.344 9.402 1.00 0.29 N ATOM 802 CA MET A 52 2.957 0.248 10.779 1.00 0.35 C ATOM 803 C MET A 52 3.218 1.561 11.522 1.00 0.45 C ATOM 804 O MET A 52 2.349 2.059 12.233 1.00 0.56 O ATOM 805 CB MET A 52 3.625 -0.950 11.462 1.00 0.43 C ATOM 806 CG MET A 52 3.179 -2.269 10.817 1.00 1.12 C ATOM 807 SD MET A 52 3.863 -3.776 11.544 1.00 2.09 S ATOM 808 CE MET A 52 2.387 -4.429 12.354 1.00 1.58 C ATOM 0 H MET A 52 4.192 -0.270 9.180 1.00 0.29 H new ATOM 0 HA MET A 52 1.880 0.081 10.799 1.00 0.35 H new ATOM 0 HB2 MET A 52 4.709 -0.855 11.393 1.00 0.43 H new ATOM 0 HB3 MET A 52 3.373 -0.956 12.522 1.00 0.43 H new ATOM 0 HG2 MET A 52 2.092 -2.326 10.867 1.00 1.12 H new ATOM 0 HG3 MET A 52 3.448 -2.244 9.761 1.00 1.12 H new ATOM 0 HE1 MET A 52 2.631 -5.365 12.856 1.00 1.58 H new ATOM 0 HE2 MET A 52 2.025 -3.708 13.087 1.00 1.58 H new ATOM 0 HE3 MET A 52 1.612 -4.609 11.609 1.00 1.58 H new ATOM 818 N ARG A 53 4.398 2.154 11.336 1.00 0.52 N ATOM 819 CA ARG A 53 4.734 3.433 11.947 1.00 0.69 C ATOM 820 C ARG A 53 3.715 4.521 11.560 1.00 0.76 C ATOM 821 O ARG A 53 3.458 5.423 12.353 1.00 1.02 O ATOM 822 CB ARG A 53 6.187 3.788 11.597 1.00 0.87 C ATOM 823 CG ARG A 53 6.727 4.966 12.413 1.00 1.38 C ATOM 824 CD ARG A 53 8.261 5.025 12.366 1.00 1.75 C ATOM 825 NE ARG A 53 8.785 5.175 10.994 1.00 2.32 N ATOM 826 CZ ARG A 53 10.071 5.412 10.697 1.00 3.37 C ATOM 827 NH1 ARG A 53 10.981 5.471 11.677 1.00 3.87 N ATOM 828 NH2 ARG A 53 10.425 5.597 9.425 1.00 4.51 N ATOM 0 H ARG A 53 5.142 1.761 10.760 1.00 0.52 H new ATOM 0 HA ARG A 53 4.669 3.361 13.033 1.00 0.69 H new ATOM 0 HB2 ARG A 53 6.819 2.916 11.765 1.00 0.87 H new ATOM 0 HB3 ARG A 53 6.251 4.028 10.536 1.00 0.87 H new ATOM 0 HG2 ARG A 53 6.314 5.898 12.027 1.00 1.38 H new ATOM 0 HG3 ARG A 53 6.397 4.875 13.448 1.00 1.38 H new ATOM 0 HD2 ARG A 53 8.607 5.860 12.976 1.00 1.75 H new ATOM 0 HD3 ARG A 53 8.669 4.116 12.809 1.00 1.75 H new ATOM 0 HE ARG A 53 8.125 5.093 10.221 1.00 2.32 H new ATOM 0 HH11 ARG A 53 10.696 5.336 12.647 1.00 3.87 H new ATOM 0 HH12 ARG A 53 11.960 5.651 11.454 1.00 3.87 H new ATOM 0 HH21 ARG A 53 9.720 5.558 8.689 1.00 4.51 H new ATOM 0 HH22 ARG A 53 11.401 5.778 9.188 1.00 4.51 H new ATOM 842 N THR A 54 3.118 4.423 10.367 1.00 0.56 N ATOM 843 CA THR A 54 2.048 5.307 9.916 1.00 0.59 C ATOM 844 C THR A 54 0.663 4.862 10.417 1.00 0.58 C ATOM 845 O THR A 54 -0.002 5.607 11.135 1.00 0.74 O ATOM 846 CB THR A 54 2.113 5.426 8.387 1.00 0.69 C ATOM 847 OG1 THR A 54 3.304 6.108 8.059 1.00 0.76 O ATOM 848 CG2 THR A 54 0.913 6.187 7.810 1.00 0.71 C ATOM 0 H THR A 54 3.372 3.714 9.679 1.00 0.56 H new ATOM 0 HA THR A 54 2.199 6.294 10.353 1.00 0.59 H new ATOM 0 HB THR A 54 2.092 4.425 7.957 1.00 0.69 H new ATOM 0 HG1 THR A 54 4.050 5.473 8.042 1.00 0.76 H new ATOM 0 HG21 THR A 54 1.006 6.244 6.725 1.00 0.71 H new ATOM 0 HG22 THR A 54 -0.008 5.664 8.068 1.00 0.71 H new ATOM 0 HG23 THR A 54 0.887 7.194 8.226 1.00 0.71 H new ATOM 856 N CYS A 55 0.187 3.688 9.988 1.00 0.67 N ATOM 857 CA CYS A 55 -1.195 3.233 10.144 1.00 0.78 C ATOM 858 C CYS A 55 -1.285 1.975 11.008 1.00 1.24 C ATOM 859 O CYS A 55 -2.216 1.191 10.854 1.00 2.37 O ATOM 860 CB CYS A 55 -1.819 3.009 8.755 1.00 1.37 C ATOM 861 SG CYS A 55 -3.619 3.201 8.691 1.00 1.66 S ATOM 0 H CYS A 55 0.775 3.007 9.507 1.00 0.67 H new ATOM 0 HA CYS A 55 -1.759 4.006 10.666 1.00 0.78 H new ATOM 0 HB2 CYS A 55 -1.368 3.709 8.052 1.00 1.37 H new ATOM 0 HB3 CYS A 55 -1.562 2.006 8.414 1.00 1.37 H new