USER MOD reduce.3.24.130724 H: found=0, std=0, add=412, rem=0, adj=9 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 Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 24 ASN : amide:sc= 0.647 K(o=0.65,f=-7.1!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= 0.647 K(o=0.65,f=-3.1) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot -36:sc= 0.37 USER MOD Single : A 41 LYS NZ :NH3+ 147:sc= 1.35 (180deg=0.13) USER MOD Single : A 43 ASN : amide:sc= 1.53 K(o=1.5,f=-6.7!) USER MOD Single : A 44 ASN : amide:sc= 0.51 K(o=0.51,f=-0.13) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 SER OG : rot 180:sc= 0.176 USER MOD Single : A 52 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 54 THR OG1 : rot 80:sc= 0.528 USER MOD ----------------------------------------------------------------- ATOM 25 N PRO A 2 -6.502 5.556 10.062 1.00 0.95 N ATOM 26 CA PRO A 2 -7.306 6.180 9.014 1.00 0.84 C ATOM 27 C PRO A 2 -8.080 5.156 8.180 1.00 0.80 C ATOM 28 O PRO A 2 -7.635 4.021 8.023 1.00 1.00 O ATOM 29 CB PRO A 2 -6.315 6.907 8.109 1.00 0.85 C ATOM 30 CG PRO A 2 -4.964 6.228 8.360 1.00 0.94 C ATOM 31 CD PRO A 2 -5.093 5.528 9.709 1.00 1.00 C ATOM 0 HA PRO A 2 -8.047 6.842 9.463 1.00 0.84 H new ATOM 0 HB2 PRO A 2 -6.607 6.827 7.062 1.00 0.85 H new ATOM 0 HB3 PRO A 2 -6.271 7.970 8.347 1.00 0.85 H new ATOM 0 HG2 PRO A 2 -4.733 5.514 7.570 1.00 0.94 H new ATOM 0 HG3 PRO A 2 -4.156 6.959 8.375 1.00 0.94 H new ATOM 0 HD2 PRO A 2 -4.730 4.502 9.649 1.00 1.00 H new ATOM 0 HD3 PRO A 2 -4.494 6.034 10.466 1.00 1.00 H new ATOM 39 N ASP A 3 -9.187 5.595 7.568 1.00 0.69 N ATOM 40 CA ASP A 3 -9.976 4.786 6.645 1.00 0.66 C ATOM 41 C ASP A 3 -9.147 4.308 5.458 1.00 0.58 C ATOM 42 O ASP A 3 -9.307 3.176 4.998 1.00 0.52 O ATOM 43 CB ASP A 3 -11.185 5.583 6.145 1.00 0.77 C ATOM 44 CG ASP A 3 -12.216 5.766 7.243 1.00 1.98 C ATOM 45 OD1 ASP A 3 -12.937 4.783 7.513 1.00 3.01 O ATOM 46 OD2 ASP A 3 -12.230 6.879 7.810 1.00 3.25 O ATOM 0 H ASP A 3 -9.560 6.534 7.705 1.00 0.69 H new ATOM 0 HA ASP A 3 -10.317 3.906 7.191 1.00 0.66 H new ATOM 0 HB2 ASP A 3 -10.857 6.558 5.785 1.00 0.77 H new ATOM 0 HB3 ASP A 3 -11.639 5.067 5.299 1.00 0.77 H new ATOM 51 N PHE A 4 -8.233 5.149 4.962 1.00 0.62 N ATOM 52 CA PHE A 4 -7.414 4.739 3.830 1.00 0.61 C ATOM 53 C PHE A 4 -6.605 3.498 4.194 1.00 0.51 C ATOM 54 O PHE A 4 -6.276 2.701 3.327 1.00 0.50 O ATOM 55 CB PHE A 4 -6.518 5.864 3.300 1.00 0.72 C ATOM 56 CG PHE A 4 -5.291 6.172 4.137 1.00 0.74 C ATOM 57 CD1 PHE A 4 -4.170 5.324 4.081 1.00 0.75 C ATOM 58 CD2 PHE A 4 -5.233 7.342 4.916 1.00 0.82 C ATOM 59 CE1 PHE A 4 -3.053 5.566 4.895 1.00 0.87 C ATOM 60 CE2 PHE A 4 -4.118 7.579 5.740 1.00 0.90 C ATOM 61 CZ PHE A 4 -3.048 6.670 5.759 1.00 0.95 C ATOM 0 H PHE A 4 -8.049 6.087 5.317 1.00 0.62 H new ATOM 0 HA PHE A 4 -8.089 4.492 3.011 1.00 0.61 H new ATOM 0 HB2 PHE A 4 -6.193 5.602 2.293 1.00 0.72 H new ATOM 0 HB3 PHE A 4 -7.116 6.772 3.216 1.00 0.72 H new ATOM 0 HD1 PHE A 4 -4.169 4.481 3.407 1.00 0.75 H new ATOM 0 HD2 PHE A 4 -6.042 8.056 4.881 1.00 0.82 H new ATOM 0 HE1 PHE A 4 -2.200 4.904 4.856 1.00 0.87 H new ATOM 0 HE2 PHE A 4 -4.085 8.463 6.360 1.00 0.90 H new ATOM 0 HZ PHE A 4 -2.222 6.821 6.438 1.00 0.95 H new ATOM 71 N CYS A 5 -6.312 3.290 5.482 1.00 0.52 N ATOM 72 CA CYS A 5 -5.552 2.129 5.909 1.00 0.55 C ATOM 73 C CYS A 5 -6.282 0.813 5.619 1.00 0.50 C ATOM 74 O CYS A 5 -5.713 -0.252 5.832 1.00 0.77 O ATOM 75 CB CYS A 5 -5.237 2.227 7.399 1.00 0.76 C ATOM 76 SG CYS A 5 -3.748 1.314 7.845 1.00 1.19 S ATOM 0 H CYS A 5 -6.592 3.913 6.239 1.00 0.52 H new ATOM 0 HA CYS A 5 -4.626 2.123 5.334 1.00 0.55 H new ATOM 0 HB2 CYS A 5 -5.114 3.275 7.674 1.00 0.76 H new ATOM 0 HB3 CYS A 5 -6.081 1.844 7.972 1.00 0.76 H new ATOM 81 N LEU A 6 -7.545 0.861 5.178 1.00 0.37 N ATOM 82 CA LEU A 6 -8.296 -0.318 4.776 1.00 0.40 C ATOM 83 C LEU A 6 -8.528 -0.352 3.252 1.00 0.40 C ATOM 84 O LEU A 6 -9.213 -1.258 2.777 1.00 0.54 O ATOM 85 CB LEU A 6 -9.619 -0.378 5.561 1.00 0.47 C ATOM 86 CG LEU A 6 -9.449 -0.147 7.082 1.00 0.56 C ATOM 87 CD1 LEU A 6 -9.900 1.255 7.498 1.00 0.60 C ATOM 88 CD2 LEU A 6 -10.245 -1.169 7.891 1.00 0.69 C ATOM 0 H LEU A 6 -8.072 1.730 5.092 1.00 0.37 H new ATOM 0 HA LEU A 6 -7.711 -1.206 5.015 1.00 0.40 H new ATOM 0 HB2 LEU A 6 -10.302 0.372 5.162 1.00 0.47 H new ATOM 0 HB3 LEU A 6 -10.084 -1.351 5.400 1.00 0.47 H new ATOM 0 HG LEU A 6 -8.385 -0.259 7.290 1.00 0.56 H new ATOM 0 HD11 LEU A 6 -9.765 1.377 8.573 1.00 0.60 H new ATOM 0 HD12 LEU A 6 -9.305 2.000 6.970 1.00 0.60 H new ATOM 0 HD13 LEU A 6 -10.952 1.388 7.248 1.00 0.60 H new ATOM 0 HD21 LEU A 6 -10.105 -0.980 8.955 1.00 0.69 H new ATOM 0 HD22 LEU A 6 -11.303 -1.084 7.644 1.00 0.69 H new ATOM 0 HD23 LEU A 6 -9.896 -2.174 7.652 1.00 0.69 H new ATOM 100 N GLU A 7 -7.995 0.607 2.475 1.00 0.36 N ATOM 101 CA GLU A 7 -8.240 0.669 1.039 1.00 0.45 C ATOM 102 C GLU A 7 -7.490 -0.465 0.318 1.00 0.39 C ATOM 103 O GLU A 7 -6.396 -0.842 0.749 1.00 0.43 O ATOM 104 CB GLU A 7 -7.897 2.067 0.488 1.00 0.68 C ATOM 105 CG GLU A 7 -6.422 2.297 0.149 1.00 1.34 C ATOM 106 CD GLU A 7 -6.114 3.735 -0.275 1.00 1.59 C ATOM 107 OE1 GLU A 7 -6.849 4.234 -1.152 1.00 1.90 O ATOM 108 OE2 GLU A 7 -5.140 4.322 0.250 1.00 2.77 O ATOM 0 H GLU A 7 -7.390 1.349 2.827 1.00 0.36 H new ATOM 0 HA GLU A 7 -9.302 0.515 0.847 1.00 0.45 H new ATOM 0 HB2 GLU A 7 -8.490 2.240 -0.410 1.00 0.68 H new ATOM 0 HB3 GLU A 7 -8.204 2.813 1.221 1.00 0.68 H new ATOM 0 HG2 GLU A 7 -5.813 2.043 1.017 1.00 1.34 H new ATOM 0 HG3 GLU A 7 -6.131 1.619 -0.653 1.00 1.34 H new ATOM 115 N PRO A 8 -8.054 -1.016 -0.773 1.00 0.48 N ATOM 116 CA PRO A 8 -7.440 -2.112 -1.506 1.00 0.49 C ATOM 117 C PRO A 8 -6.178 -1.645 -2.252 1.00 0.47 C ATOM 118 O PRO A 8 -6.009 -0.453 -2.507 1.00 0.52 O ATOM 119 CB PRO A 8 -8.531 -2.631 -2.452 1.00 0.58 C ATOM 120 CG PRO A 8 -9.439 -1.423 -2.671 1.00 0.68 C ATOM 121 CD PRO A 8 -9.332 -0.645 -1.360 1.00 0.64 C ATOM 0 HA PRO A 8 -7.094 -2.907 -0.845 1.00 0.49 H new ATOM 0 HB2 PRO A 8 -8.108 -2.987 -3.391 1.00 0.58 H new ATOM 0 HB3 PRO A 8 -9.077 -3.465 -2.012 1.00 0.58 H new ATOM 0 HG2 PRO A 8 -9.110 -0.824 -3.520 1.00 0.68 H new ATOM 0 HG3 PRO A 8 -10.466 -1.726 -2.874 1.00 0.68 H new ATOM 0 HD2 PRO A 8 -9.381 0.429 -1.539 1.00 0.64 H new ATOM 0 HD3 PRO A 8 -10.155 -0.895 -0.691 1.00 0.64 H new ATOM 129 N PRO A 9 -5.279 -2.576 -2.612 1.00 0.46 N ATOM 130 CA PRO A 9 -3.990 -2.256 -3.202 1.00 0.50 C ATOM 131 C PRO A 9 -4.167 -1.844 -4.667 1.00 0.52 C ATOM 132 O PRO A 9 -4.223 -2.686 -5.563 1.00 0.62 O ATOM 133 CB PRO A 9 -3.155 -3.529 -3.043 1.00 0.55 C ATOM 134 CG PRO A 9 -4.191 -4.653 -3.060 1.00 0.50 C ATOM 135 CD PRO A 9 -5.427 -4.012 -2.428 1.00 0.47 C ATOM 0 HA PRO A 9 -3.497 -1.411 -2.721 1.00 0.50 H new ATOM 0 HB2 PRO A 9 -2.434 -3.638 -3.853 1.00 0.55 H new ATOM 0 HB3 PRO A 9 -2.589 -3.522 -2.112 1.00 0.55 H new ATOM 0 HG2 PRO A 9 -4.392 -4.997 -4.074 1.00 0.50 H new ATOM 0 HG3 PRO A 9 -3.853 -5.519 -2.491 1.00 0.50 H new ATOM 0 HD2 PRO A 9 -6.339 -4.373 -2.903 1.00 0.47 H new ATOM 0 HD3 PRO A 9 -5.498 -4.264 -1.370 1.00 0.47 H new ATOM 143 N TYR A 10 -4.238 -0.538 -4.922 1.00 0.51 N ATOM 144 CA TYR A 10 -4.506 0.009 -6.244 1.00 0.55 C ATOM 145 C TYR A 10 -3.224 0.093 -7.080 1.00 0.58 C ATOM 146 O TYR A 10 -2.301 0.807 -6.695 1.00 0.71 O ATOM 147 CB TYR A 10 -5.118 1.401 -6.066 1.00 0.56 C ATOM 148 CG TYR A 10 -5.813 1.919 -7.306 1.00 0.99 C ATOM 149 CD1 TYR A 10 -7.111 1.466 -7.607 1.00 1.71 C ATOM 150 CD2 TYR A 10 -5.177 2.838 -8.158 1.00 1.02 C ATOM 151 CE1 TYR A 10 -7.784 1.953 -8.740 1.00 2.29 C ATOM 152 CE2 TYR A 10 -5.894 3.398 -9.230 1.00 1.60 C ATOM 153 CZ TYR A 10 -7.173 2.919 -9.554 1.00 2.20 C ATOM 154 OH TYR A 10 -7.840 3.470 -10.605 1.00 2.79 O ATOM 0 H TYR A 10 -4.109 0.176 -4.205 1.00 0.51 H new ATOM 0 HA TYR A 10 -5.196 -0.645 -6.777 1.00 0.55 H new ATOM 0 HB2 TYR A 10 -5.833 1.372 -5.244 1.00 0.56 H new ATOM 0 HB3 TYR A 10 -4.332 2.101 -5.781 1.00 0.56 H new ATOM 0 HD1 TYR A 10 -7.591 0.742 -6.965 1.00 1.71 H new ATOM 0 HD2 TYR A 10 -4.146 3.112 -7.991 1.00 1.02 H new ATOM 0 HE1 TYR A 10 -8.770 1.585 -8.984 1.00 2.29 H new ATOM 0 HE2 TYR A 10 -5.459 4.201 -9.807 1.00 1.60 H new ATOM 0 HH TYR A 10 -7.261 4.121 -11.055 1.00 2.79 H new ATOM 164 N THR A 11 -3.149 -0.602 -8.227 1.00 0.55 N ATOM 165 CA THR A 11 -1.927 -0.571 -9.036 1.00 0.56 C ATOM 166 C THR A 11 -1.804 0.798 -9.698 1.00 0.55 C ATOM 167 O THR A 11 -0.715 1.367 -9.740 1.00 0.66 O ATOM 168 CB THR A 11 -1.842 -1.754 -10.026 1.00 0.59 C ATOM 169 OG1 THR A 11 -1.332 -2.881 -9.348 1.00 0.79 O ATOM 170 CG2 THR A 11 -0.856 -1.544 -11.177 1.00 0.52 C ATOM 0 H THR A 11 -3.901 -1.178 -8.605 1.00 0.55 H new ATOM 0 HA THR A 11 -1.062 -0.708 -8.388 1.00 0.56 H new ATOM 0 HB THR A 11 -2.853 -1.865 -10.418 1.00 0.59 H new ATOM 0 HG1 THR A 11 -1.276 -3.638 -9.968 1.00 0.79 H new ATOM 0 HG21 THR A 11 -0.859 -2.422 -11.824 1.00 0.52 H new ATOM 0 HG22 THR A 11 -1.151 -0.667 -11.754 1.00 0.52 H new ATOM 0 HG23 THR A 11 0.146 -1.393 -10.775 1.00 0.52 H new ATOM 178 N GLY A 12 -2.924 1.327 -10.190 1.00 0.56 N ATOM 179 CA GLY A 12 -2.940 2.545 -10.977 1.00 0.70 C ATOM 180 C GLY A 12 -2.869 2.188 -12.452 1.00 0.64 C ATOM 181 O GLY A 12 -2.229 1.200 -12.808 1.00 0.68 O ATOM 0 H GLY A 12 -3.847 0.915 -10.049 1.00 0.56 H new ATOM 0 HA2 GLY A 12 -3.847 3.113 -10.771 1.00 0.70 H new ATOM 0 HA3 GLY A 12 -2.097 3.180 -10.703 1.00 0.70 H new ATOM 185 N PRO A 13 -3.496 2.973 -13.336 1.00 0.76 N ATOM 186 CA PRO A 13 -3.310 2.802 -14.761 1.00 0.82 C ATOM 187 C PRO A 13 -1.908 3.318 -15.132 1.00 0.82 C ATOM 188 O PRO A 13 -1.810 4.221 -15.960 1.00 1.56 O ATOM 189 CB PRO A 13 -4.470 3.597 -15.386 1.00 1.10 C ATOM 190 CG PRO A 13 -4.721 4.730 -14.388 1.00 1.19 C ATOM 191 CD PRO A 13 -4.378 4.093 -13.040 1.00 1.00 C ATOM 0 HA PRO A 13 -3.340 1.773 -15.119 1.00 0.82 H new ATOM 0 HB2 PRO A 13 -4.205 3.983 -16.370 1.00 1.10 H new ATOM 0 HB3 PRO A 13 -5.356 2.975 -15.516 1.00 1.10 H new ATOM 0 HG2 PRO A 13 -4.092 5.596 -14.596 1.00 1.19 H new ATOM 0 HG3 PRO A 13 -5.755 5.072 -14.420 1.00 1.19 H new ATOM 0 HD2 PRO A 13 -3.888 4.812 -12.383 1.00 1.00 H new ATOM 0 HD3 PRO A 13 -5.279 3.755 -12.528 1.00 1.00 H new ATOM 199 N CYS A 14 -0.828 2.774 -14.523 1.00 0.66 N ATOM 200 CA CYS A 14 0.530 3.188 -14.877 1.00 0.59 C ATOM 201 C CYS A 14 1.388 1.989 -15.273 1.00 0.73 C ATOM 202 O CYS A 14 1.227 0.905 -14.716 1.00 1.20 O ATOM 203 CB CYS A 14 1.115 3.974 -13.715 1.00 0.85 C ATOM 204 SG CYS A 14 0.218 5.529 -13.471 1.00 1.47 S ATOM 0 H CYS A 14 -0.879 2.059 -13.797 1.00 0.66 H new ATOM 0 HA CYS A 14 0.508 3.835 -15.754 1.00 0.59 H new ATOM 0 HB2 CYS A 14 1.068 3.375 -12.805 1.00 0.85 H new ATOM 0 HB3 CYS A 14 2.168 4.183 -13.905 1.00 0.85 H new ATOM 209 N LYS A 15 2.265 2.155 -16.274 1.00 0.75 N ATOM 210 CA LYS A 15 2.761 0.999 -17.037 1.00 0.93 C ATOM 211 C LYS A 15 4.148 0.698 -16.509 1.00 0.93 C ATOM 212 O LYS A 15 5.150 0.818 -17.208 1.00 1.67 O ATOM 213 CB LYS A 15 2.748 1.197 -18.571 1.00 1.21 C ATOM 214 CG LYS A 15 1.358 1.089 -19.235 1.00 1.80 C ATOM 215 CD LYS A 15 0.776 2.445 -19.667 1.00 3.20 C ATOM 216 CE LYS A 15 1.494 3.063 -20.883 1.00 4.15 C ATOM 217 NZ LYS A 15 1.138 2.412 -22.165 1.00 4.54 N ATOM 0 H LYS A 15 2.639 3.057 -16.570 1.00 0.75 H new ATOM 0 HA LYS A 15 2.087 0.155 -16.890 1.00 0.93 H new ATOM 0 HB2 LYS A 15 3.167 2.177 -18.799 1.00 1.21 H new ATOM 0 HB3 LYS A 15 3.408 0.456 -19.023 1.00 1.21 H new ATOM 0 HG2 LYS A 15 1.431 0.440 -20.107 1.00 1.80 H new ATOM 0 HG3 LYS A 15 0.668 0.612 -18.539 1.00 1.80 H new ATOM 0 HD2 LYS A 15 -0.280 2.319 -19.904 1.00 3.20 H new ATOM 0 HD3 LYS A 15 0.834 3.140 -18.829 1.00 3.20 H new ATOM 0 HE2 LYS A 15 1.249 4.123 -20.941 1.00 4.15 H new ATOM 0 HE3 LYS A 15 2.572 2.993 -20.735 1.00 4.15 H new ATOM 0 HZ1 LYS A 15 1.653 2.872 -22.943 1.00 4.54 H new ATOM 0 HZ2 LYS A 15 1.396 1.405 -22.127 1.00 4.54 H new ATOM 0 HZ3 LYS A 15 0.115 2.501 -22.327 1.00 4.54 H new ATOM 231 N ALA A 16 4.169 0.343 -15.233 1.00 0.66 N ATOM 232 CA ALA A 16 5.368 0.144 -14.456 1.00 0.60 C ATOM 233 C ALA A 16 5.015 -0.857 -13.365 1.00 0.56 C ATOM 234 O ALA A 16 3.839 -1.187 -13.196 1.00 0.61 O ATOM 235 CB ALA A 16 5.819 1.502 -13.914 1.00 0.70 C ATOM 0 H ALA A 16 3.316 0.181 -14.697 1.00 0.66 H new ATOM 0 HA ALA A 16 6.202 -0.255 -15.034 1.00 0.60 H new ATOM 0 HB1 ALA A 16 6.726 1.375 -13.322 1.00 0.70 H new ATOM 0 HB2 ALA A 16 6.020 2.177 -14.746 1.00 0.70 H new ATOM 0 HB3 ALA A 16 5.033 1.923 -13.287 1.00 0.70 H new ATOM 241 N ARG A 17 6.023 -1.429 -12.707 1.00 0.53 N ATOM 242 CA ARG A 17 5.838 -2.424 -11.676 1.00 0.54 C ATOM 243 C ARG A 17 6.860 -2.116 -10.586 1.00 0.58 C ATOM 244 O ARG A 17 8.062 -2.223 -10.822 1.00 1.06 O ATOM 245 CB ARG A 17 6.009 -3.844 -12.244 1.00 0.62 C ATOM 246 CG ARG A 17 5.842 -3.990 -13.768 1.00 1.19 C ATOM 247 CD ARG A 17 5.406 -5.409 -14.158 1.00 1.80 C ATOM 248 NE ARG A 17 3.975 -5.632 -13.874 1.00 3.10 N ATOM 249 CZ ARG A 17 2.953 -5.102 -14.571 1.00 3.78 C ATOM 250 NH1 ARG A 17 3.199 -4.334 -15.640 1.00 3.31 N ATOM 251 NH2 ARG A 17 1.690 -5.339 -14.202 1.00 5.52 N ATOM 0 H ARG A 17 7.002 -1.204 -12.885 1.00 0.53 H new ATOM 0 HA ARG A 17 4.828 -2.388 -11.267 1.00 0.54 H new ATOM 0 HB2 ARG A 17 7.001 -4.205 -11.972 1.00 0.62 H new ATOM 0 HB3 ARG A 17 5.286 -4.498 -11.756 1.00 0.62 H new ATOM 0 HG2 ARG A 17 5.103 -3.272 -14.124 1.00 1.19 H new ATOM 0 HG3 ARG A 17 6.784 -3.750 -14.262 1.00 1.19 H new ATOM 0 HD2 ARG A 17 5.597 -5.571 -15.219 1.00 1.80 H new ATOM 0 HD3 ARG A 17 6.004 -6.138 -13.611 1.00 1.80 H new ATOM 0 HE ARG A 17 3.742 -6.236 -13.086 1.00 3.10 H new ATOM 0 HH11 ARG A 17 4.161 -4.151 -15.926 1.00 3.31 H new ATOM 0 HH12 ARG A 17 2.425 -3.932 -16.168 1.00 3.31 H new ATOM 0 HH21 ARG A 17 1.497 -5.924 -13.389 1.00 5.52 H new ATOM 0 HH22 ARG A 17 0.919 -4.935 -14.734 1.00 5.52 H new ATOM 265 N ILE A 18 6.386 -1.682 -9.421 1.00 0.35 N ATOM 266 CA ILE A 18 7.189 -1.226 -8.302 1.00 0.34 C ATOM 267 C ILE A 18 6.664 -1.955 -7.072 1.00 0.29 C ATOM 268 O ILE A 18 5.500 -1.794 -6.718 1.00 0.26 O ATOM 269 CB ILE A 18 7.030 0.298 -8.147 1.00 0.36 C ATOM 270 CG1 ILE A 18 7.473 1.011 -9.436 1.00 0.41 C ATOM 271 CG2 ILE A 18 7.834 0.812 -6.950 1.00 0.41 C ATOM 272 CD1 ILE A 18 7.490 2.536 -9.293 1.00 0.44 C ATOM 0 H ILE A 18 5.385 -1.639 -9.228 1.00 0.35 H new ATOM 0 HA ILE A 18 8.249 -1.434 -8.447 1.00 0.34 H new ATOM 0 HB ILE A 18 5.977 0.517 -7.967 1.00 0.36 H new ATOM 0 HG12 ILE A 18 8.469 0.665 -9.714 1.00 0.41 H new ATOM 0 HG13 ILE A 18 6.801 0.734 -10.249 1.00 0.41 H new ATOM 0 HG21 ILE A 18 7.706 1.891 -6.862 1.00 0.41 H new ATOM 0 HG22 ILE A 18 7.480 0.329 -6.039 1.00 0.41 H new ATOM 0 HG23 ILE A 18 8.890 0.583 -7.096 1.00 0.41 H new ATOM 0 HD11 ILE A 18 7.810 2.986 -10.233 1.00 0.44 H new ATOM 0 HD12 ILE A 18 6.489 2.889 -9.044 1.00 0.44 H new ATOM 0 HD13 ILE A 18 8.183 2.819 -8.501 1.00 0.44 H new ATOM 284 N ILE A 19 7.503 -2.750 -6.414 1.00 0.30 N ATOM 285 CA ILE A 19 7.122 -3.406 -5.175 1.00 0.28 C ATOM 286 C ILE A 19 6.872 -2.315 -4.123 1.00 0.28 C ATOM 287 O ILE A 19 7.741 -1.475 -3.879 1.00 0.36 O ATOM 288 CB ILE A 19 8.205 -4.420 -4.758 1.00 0.33 C ATOM 289 CG1 ILE A 19 8.480 -5.477 -5.850 1.00 0.38 C ATOM 290 CG2 ILE A 19 7.837 -5.109 -3.435 1.00 0.35 C ATOM 291 CD1 ILE A 19 7.392 -6.549 -5.975 1.00 0.42 C ATOM 0 H ILE A 19 8.454 -2.954 -6.723 1.00 0.30 H new ATOM 0 HA ILE A 19 6.204 -3.982 -5.292 1.00 0.28 H new ATOM 0 HB ILE A 19 9.123 -3.849 -4.618 1.00 0.33 H new ATOM 0 HG12 ILE A 19 8.588 -4.972 -6.810 1.00 0.38 H new ATOM 0 HG13 ILE A 19 9.432 -5.964 -5.637 1.00 0.38 H new ATOM 0 HG21 ILE A 19 8.619 -5.819 -3.165 1.00 0.35 H new ATOM 0 HG22 ILE A 19 7.740 -4.360 -2.649 1.00 0.35 H new ATOM 0 HG23 ILE A 19 6.891 -5.638 -3.551 1.00 0.35 H new ATOM 0 HD11 ILE A 19 7.662 -7.251 -6.764 1.00 0.42 H new ATOM 0 HD12 ILE A 19 7.297 -7.083 -5.030 1.00 0.42 H new ATOM 0 HD13 ILE A 19 6.441 -6.076 -6.221 1.00 0.42 H new ATOM 303 N ARG A 20 5.674 -2.300 -3.535 1.00 0.24 N ATOM 304 CA ARG A 20 5.291 -1.408 -2.450 1.00 0.27 C ATOM 305 C ARG A 20 4.562 -2.213 -1.388 1.00 0.26 C ATOM 306 O ARG A 20 4.384 -3.417 -1.553 1.00 0.26 O ATOM 307 CB ARG A 20 4.410 -0.255 -2.971 1.00 0.35 C ATOM 308 CG ARG A 20 5.215 0.791 -3.747 1.00 0.42 C ATOM 309 CD ARG A 20 6.176 1.572 -2.830 1.00 0.58 C ATOM 310 NE ARG A 20 7.452 1.835 -3.507 1.00 1.76 N ATOM 311 CZ ARG A 20 7.714 2.890 -4.292 1.00 2.26 C ATOM 312 NH1 ARG A 20 6.747 3.771 -4.570 1.00 3.12 N ATOM 313 NH2 ARG A 20 8.942 3.049 -4.801 1.00 3.35 N ATOM 0 H ARG A 20 4.922 -2.931 -3.814 1.00 0.24 H new ATOM 0 HA ARG A 20 6.185 -0.960 -2.015 1.00 0.27 H new ATOM 0 HB2 ARG A 20 3.630 -0.660 -3.615 1.00 0.35 H new ATOM 0 HB3 ARG A 20 3.911 0.226 -2.130 1.00 0.35 H new ATOM 0 HG2 ARG A 20 5.785 0.299 -4.535 1.00 0.42 H new ATOM 0 HG3 ARG A 20 4.532 1.487 -4.234 1.00 0.42 H new ATOM 0 HD2 ARG A 20 5.716 2.515 -2.534 1.00 0.58 H new ATOM 0 HD3 ARG A 20 6.355 1.004 -1.917 1.00 0.58 H new ATOM 0 HE ARG A 20 8.202 1.158 -3.368 1.00 1.76 H new ATOM 0 HH11 ARG A 20 5.812 3.640 -4.185 1.00 3.12 H new ATOM 0 HH12 ARG A 20 6.945 4.574 -5.167 1.00 3.12 H new ATOM 0 HH21 ARG A 20 9.673 2.369 -4.591 1.00 3.35 H new ATOM 0 HH22 ARG A 20 9.147 3.850 -5.399 1.00 3.35 H new ATOM 327 N TYR A 21 4.177 -1.557 -0.290 1.00 0.29 N ATOM 328 CA TYR A 21 3.496 -2.194 0.823 1.00 0.30 C ATOM 329 C TYR A 21 2.232 -1.412 1.146 1.00 0.28 C ATOM 330 O TYR A 21 2.090 -0.262 0.737 1.00 0.29 O ATOM 331 CB TYR A 21 4.389 -2.317 2.072 1.00 0.32 C ATOM 332 CG TYR A 21 5.838 -2.763 1.886 1.00 0.38 C ATOM 333 CD1 TYR A 21 6.721 -2.070 1.034 1.00 0.41 C ATOM 334 CD2 TYR A 21 6.332 -3.868 2.606 1.00 0.46 C ATOM 335 CE1 TYR A 21 7.960 -2.626 0.686 1.00 0.49 C ATOM 336 CE2 TYR A 21 7.619 -4.370 2.337 1.00 0.54 C ATOM 337 CZ TYR A 21 8.403 -3.792 1.324 1.00 0.54 C ATOM 338 OH TYR A 21 9.581 -4.363 0.948 1.00 0.68 O ATOM 0 H TYR A 21 4.334 -0.558 -0.155 1.00 0.29 H new ATOM 0 HA TYR A 21 3.242 -3.211 0.524 1.00 0.30 H new ATOM 0 HB2 TYR A 21 4.401 -1.347 2.569 1.00 0.32 H new ATOM 0 HB3 TYR A 21 3.910 -3.019 2.755 1.00 0.32 H new ATOM 0 HD1 TYR A 21 6.441 -1.102 0.646 1.00 0.41 H new ATOM 0 HD2 TYR A 21 5.721 -4.331 3.367 1.00 0.46 H new ATOM 0 HE1 TYR A 21 8.571 -2.157 -0.071 1.00 0.49 H new ATOM 0 HE2 TYR A 21 8.005 -5.200 2.910 1.00 0.54 H new ATOM 0 HH TYR A 21 9.744 -5.164 1.489 1.00 0.68 H new ATOM 348 N PHE A 22 1.324 -2.037 1.886 1.00 0.27 N ATOM 349 CA PHE A 22 0.016 -1.498 2.219 1.00 0.26 C ATOM 350 C PHE A 22 -0.468 -2.256 3.438 1.00 0.24 C ATOM 351 O PHE A 22 -0.063 -3.402 3.652 1.00 0.26 O ATOM 352 CB PHE A 22 -1.013 -1.603 1.075 1.00 0.28 C ATOM 353 CG PHE A 22 -1.535 -2.990 0.735 1.00 0.26 C ATOM 354 CD1 PHE A 22 -0.652 -4.033 0.397 1.00 0.25 C ATOM 355 CD2 PHE A 22 -2.922 -3.241 0.767 1.00 0.39 C ATOM 356 CE1 PHE A 22 -1.145 -5.312 0.094 1.00 0.25 C ATOM 357 CE2 PHE A 22 -3.414 -4.521 0.463 1.00 0.40 C ATOM 358 CZ PHE A 22 -2.528 -5.550 0.099 1.00 0.29 C ATOM 0 H PHE A 22 1.486 -2.963 2.282 1.00 0.27 H new ATOM 0 HA PHE A 22 0.115 -0.429 2.408 1.00 0.26 H new ATOM 0 HB2 PHE A 22 -1.866 -0.974 1.329 1.00 0.28 H new ATOM 0 HB3 PHE A 22 -0.563 -1.182 0.176 1.00 0.28 H new ATOM 0 HD1 PHE A 22 0.412 -3.848 0.371 1.00 0.25 H new ATOM 0 HD2 PHE A 22 -3.607 -2.448 1.026 1.00 0.39 H new ATOM 0 HE1 PHE A 22 -0.460 -6.113 -0.143 1.00 0.25 H new ATOM 0 HE2 PHE A 22 -4.475 -4.715 0.509 1.00 0.40 H new ATOM 0 HZ PHE A 22 -2.911 -6.522 -0.176 1.00 0.29 H new ATOM 368 N TYR A 23 -1.322 -1.614 4.227 1.00 0.25 N ATOM 369 CA TYR A 23 -2.058 -2.297 5.264 1.00 0.25 C ATOM 370 C TYR A 23 -3.238 -2.979 4.579 1.00 0.29 C ATOM 371 O TYR A 23 -4.102 -2.294 4.025 1.00 0.42 O ATOM 372 CB TYR A 23 -2.489 -1.272 6.308 1.00 0.28 C ATOM 373 CG TYR A 23 -2.994 -1.856 7.615 1.00 0.36 C ATOM 374 CD1 TYR A 23 -4.311 -2.340 7.726 1.00 0.47 C ATOM 375 CD2 TYR A 23 -2.193 -1.757 8.768 1.00 0.53 C ATOM 376 CE1 TYR A 23 -4.856 -2.615 8.992 1.00 0.61 C ATOM 377 CE2 TYR A 23 -2.740 -2.025 10.033 1.00 0.66 C ATOM 378 CZ TYR A 23 -4.086 -2.411 10.150 1.00 0.65 C ATOM 379 OH TYR A 23 -4.657 -2.654 11.364 1.00 0.81 O ATOM 0 H TYR A 23 -1.517 -0.615 4.161 1.00 0.25 H new ATOM 0 HA TYR A 23 -1.468 -3.051 5.786 1.00 0.25 H new ATOM 0 HB2 TYR A 23 -1.644 -0.618 6.523 1.00 0.28 H new ATOM 0 HB3 TYR A 23 -3.274 -0.648 5.880 1.00 0.28 H new ATOM 0 HD1 TYR A 23 -4.903 -2.500 6.837 1.00 0.47 H new ATOM 0 HD2 TYR A 23 -1.154 -1.474 8.679 1.00 0.53 H new ATOM 0 HE1 TYR A 23 -5.868 -2.984 9.075 1.00 0.61 H new ATOM 0 HE2 TYR A 23 -2.126 -1.934 10.917 1.00 0.66 H new ATOM 0 HH TYR A 23 -4.007 -2.471 12.074 1.00 0.81 H new ATOM 389 N ASN A 24 -3.258 -4.315 4.569 1.00 0.34 N ATOM 390 CA ASN A 24 -4.374 -5.061 4.020 1.00 0.42 C ATOM 391 C ASN A 24 -5.291 -5.480 5.144 1.00 0.42 C ATOM 392 O ASN A 24 -5.156 -6.587 5.659 1.00 0.66 O ATOM 393 CB ASN A 24 -3.892 -6.320 3.306 1.00 0.58 C ATOM 394 CG ASN A 24 -5.016 -7.047 2.590 1.00 0.76 C ATOM 395 OD1 ASN A 24 -6.144 -6.565 2.535 1.00 0.81 O ATOM 396 ND2 ASN A 24 -4.717 -8.210 2.025 1.00 0.90 N ATOM 0 H ASN A 24 -2.506 -4.897 4.939 1.00 0.34 H new ATOM 0 HA ASN A 24 -4.894 -4.421 3.307 1.00 0.42 H new ATOM 0 HB2 ASN A 24 -3.119 -6.052 2.585 1.00 0.58 H new ATOM 0 HB3 ASN A 24 -3.432 -6.992 4.031 1.00 0.58 H new ATOM 0 HD21 ASN A 24 -5.435 -8.734 1.525 1.00 0.90 H new ATOM 0 HD22 ASN A 24 -3.769 -8.580 2.091 1.00 0.90 H new ATOM 403 N ALA A 25 -6.294 -4.673 5.472 1.00 0.26 N ATOM 404 CA ALA A 25 -7.326 -5.110 6.394 1.00 0.30 C ATOM 405 C ALA A 25 -7.973 -6.446 5.994 1.00 0.54 C ATOM 406 O ALA A 25 -8.604 -7.066 6.846 1.00 0.66 O ATOM 407 CB ALA A 25 -8.372 -4.011 6.523 1.00 0.33 C ATOM 0 H ALA A 25 -6.411 -3.724 5.116 1.00 0.26 H new ATOM 0 HA ALA A 25 -6.854 -5.293 7.359 1.00 0.30 H new ATOM 0 HB1 ALA A 25 -9.152 -4.330 7.214 1.00 0.33 H new ATOM 0 HB2 ALA A 25 -7.901 -3.103 6.901 1.00 0.33 H new ATOM 0 HB3 ALA A 25 -8.812 -3.811 5.546 1.00 0.33 H new ATOM 413 N LYS A 26 -7.828 -6.919 4.744 1.00 0.72 N ATOM 414 CA LYS A 26 -8.414 -8.206 4.374 1.00 0.98 C ATOM 415 C LYS A 26 -7.538 -9.375 4.855 1.00 1.21 C ATOM 416 O LYS A 26 -8.024 -10.501 4.920 1.00 1.52 O ATOM 417 CB LYS A 26 -8.752 -8.240 2.867 1.00 1.24 C ATOM 418 CG LYS A 26 -9.773 -9.328 2.476 1.00 1.38 C ATOM 419 CD LYS A 26 -9.092 -10.594 1.925 1.00 2.05 C ATOM 420 CE LYS A 26 -10.013 -11.825 1.973 1.00 2.44 C ATOM 421 NZ LYS A 26 -11.028 -11.827 0.900 1.00 3.25 N ATOM 0 H LYS A 26 -7.324 -6.441 3.997 1.00 0.72 H new ATOM 0 HA LYS A 26 -9.365 -8.330 4.892 1.00 0.98 H new ATOM 0 HB2 LYS A 26 -9.143 -7.267 2.571 1.00 1.24 H new ATOM 0 HB3 LYS A 26 -7.833 -8.399 2.303 1.00 1.24 H new ATOM 0 HG2 LYS A 26 -10.373 -9.590 3.347 1.00 1.38 H new ATOM 0 HG3 LYS A 26 -10.457 -8.930 1.726 1.00 1.38 H new ATOM 0 HD2 LYS A 26 -8.781 -10.417 0.896 1.00 2.05 H new ATOM 0 HD3 LYS A 26 -8.189 -10.797 2.501 1.00 2.05 H new ATOM 0 HE2 LYS A 26 -9.408 -12.728 1.895 1.00 2.44 H new ATOM 0 HE3 LYS A 26 -10.514 -11.860 2.940 1.00 2.44 H new ATOM 0 HZ1 LYS A 26 -11.619 -12.679 0.983 1.00 3.25 H new ATOM 0 HZ2 LYS A 26 -11.626 -10.981 0.987 1.00 3.25 H new ATOM 0 HZ3 LYS A 26 -10.554 -11.823 -0.026 1.00 3.25 H new ATOM 435 N ALA A 27 -6.263 -9.126 5.189 1.00 1.12 N ATOM 436 CA ALA A 27 -5.305 -10.141 5.627 1.00 1.46 C ATOM 437 C ALA A 27 -4.804 -9.904 7.061 1.00 1.50 C ATOM 438 O ALA A 27 -4.501 -10.864 7.764 1.00 1.87 O ATOM 439 CB ALA A 27 -4.139 -10.180 4.637 1.00 1.67 C ATOM 0 H ALA A 27 -5.864 -8.188 5.160 1.00 1.12 H new ATOM 0 HA ALA A 27 -5.813 -11.105 5.643 1.00 1.46 H new ATOM 0 HB1 ALA A 27 -3.418 -10.934 4.954 1.00 1.67 H new ATOM 0 HB2 ALA A 27 -4.513 -10.430 3.644 1.00 1.67 H new ATOM 0 HB3 ALA A 27 -3.654 -9.204 4.607 1.00 1.67 H new ATOM 445 N GLY A 28 -4.694 -8.640 7.482 1.00 1.27 N ATOM 446 CA GLY A 28 -4.106 -8.195 8.742 1.00 1.51 C ATOM 447 C GLY A 28 -2.771 -7.502 8.460 1.00 1.56 C ATOM 448 O GLY A 28 -2.314 -7.544 7.325 1.00 3.52 O ATOM 0 H GLY A 28 -5.033 -7.860 6.919 1.00 1.27 H new ATOM 0 HA2 GLY A 28 -4.784 -7.510 9.251 1.00 1.51 H new ATOM 0 HA3 GLY A 28 -3.954 -9.046 9.406 1.00 1.51 H new ATOM 452 N LEU A 29 -2.135 -6.905 9.477 1.00 0.76 N ATOM 453 CA LEU A 29 -0.816 -6.266 9.401 1.00 0.65 C ATOM 454 C LEU A 29 -0.551 -5.472 8.101 1.00 0.66 C ATOM 455 O LEU A 29 -1.450 -4.803 7.593 1.00 1.28 O ATOM 456 CB LEU A 29 0.290 -7.263 9.805 1.00 1.14 C ATOM 457 CG LEU A 29 0.536 -8.423 8.819 1.00 1.02 C ATOM 458 CD1 LEU A 29 2.032 -8.754 8.776 1.00 2.13 C ATOM 459 CD2 LEU A 29 -0.217 -9.697 9.229 1.00 2.35 C ATOM 0 H LEU A 29 -2.542 -6.852 10.411 1.00 0.76 H new ATOM 0 HA LEU A 29 -0.801 -5.467 10.142 1.00 0.65 H new ATOM 0 HB2 LEU A 29 1.222 -6.712 9.930 1.00 1.14 H new ATOM 0 HB3 LEU A 29 0.036 -7.685 10.778 1.00 1.14 H new ATOM 0 HG LEU A 29 0.174 -8.097 7.844 1.00 1.02 H new ATOM 0 HD11 LEU A 29 2.203 -9.574 8.079 1.00 2.13 H new ATOM 0 HD12 LEU A 29 2.590 -7.877 8.448 1.00 2.13 H new ATOM 0 HD13 LEU A 29 2.369 -9.047 9.770 1.00 2.13 H new ATOM 0 HD21 LEU A 29 -0.015 -10.488 8.506 1.00 2.35 H new ATOM 0 HD22 LEU A 29 0.116 -10.014 10.217 1.00 2.35 H new ATOM 0 HD23 LEU A 29 -1.288 -9.494 9.255 1.00 2.35 H new ATOM 471 N CYS A 30 0.693 -5.492 7.599 1.00 0.28 N ATOM 472 CA CYS A 30 1.142 -4.794 6.400 1.00 0.28 C ATOM 473 C CYS A 30 1.767 -5.843 5.495 1.00 0.32 C ATOM 474 O CYS A 30 2.547 -6.667 5.971 1.00 0.43 O ATOM 475 CB CYS A 30 2.181 -3.736 6.796 1.00 0.34 C ATOM 476 SG CYS A 30 1.568 -2.352 7.793 1.00 0.41 S ATOM 0 H CYS A 30 1.443 -6.022 8.044 1.00 0.28 H new ATOM 0 HA CYS A 30 0.321 -4.290 5.890 1.00 0.28 H new ATOM 0 HB2 CYS A 30 2.980 -4.230 7.349 1.00 0.34 H new ATOM 0 HB3 CYS A 30 2.625 -3.333 5.886 1.00 0.34 H new ATOM 481 N GLN A 31 1.415 -5.826 4.210 1.00 0.30 N ATOM 482 CA GLN A 31 1.902 -6.769 3.217 1.00 0.35 C ATOM 483 C GLN A 31 2.463 -5.998 2.037 1.00 0.32 C ATOM 484 O GLN A 31 2.250 -4.792 1.918 1.00 0.28 O ATOM 485 CB GLN A 31 0.774 -7.685 2.727 1.00 0.50 C ATOM 486 CG GLN A 31 0.405 -8.757 3.754 1.00 0.62 C ATOM 487 CD GLN A 31 -0.658 -8.296 4.736 1.00 1.66 C ATOM 488 OE1 GLN A 31 -1.067 -7.139 4.743 1.00 3.12 O ATOM 489 NE2 GLN A 31 -1.142 -9.217 5.556 1.00 1.89 N ATOM 0 H GLN A 31 0.767 -5.138 3.826 1.00 0.30 H new ATOM 0 HA GLN A 31 2.675 -7.387 3.674 1.00 0.35 H new ATOM 0 HB2 GLN A 31 -0.107 -7.084 2.501 1.00 0.50 H new ATOM 0 HB3 GLN A 31 1.078 -8.166 1.797 1.00 0.50 H new ATOM 0 HG2 GLN A 31 0.049 -9.645 3.232 1.00 0.62 H new ATOM 0 HG3 GLN A 31 1.299 -9.048 4.305 1.00 0.62 H new ATOM 0 HE21 GLN A 31 -0.779 -10.170 5.524 1.00 1.89 H new ATOM 0 HE22 GLN A 31 -1.877 -8.973 6.220 1.00 1.89 H new ATOM 498 N THR A 32 3.171 -6.727 1.175 1.00 0.44 N ATOM 499 CA THR A 32 3.765 -6.231 -0.045 1.00 0.37 C ATOM 500 C THR A 32 2.741 -6.355 -1.185 1.00 0.36 C ATOM 501 O THR A 32 1.776 -7.112 -1.072 1.00 0.43 O ATOM 502 CB THR A 32 5.039 -7.051 -0.314 1.00 0.39 C ATOM 503 OG1 THR A 32 4.710 -8.376 -0.675 1.00 0.42 O ATOM 504 CG2 THR A 32 5.911 -7.149 0.943 1.00 0.52 C ATOM 0 H THR A 32 3.348 -7.721 1.323 1.00 0.44 H new ATOM 0 HA THR A 32 4.039 -5.179 0.034 1.00 0.37 H new ATOM 0 HB THR A 32 5.573 -6.542 -1.116 1.00 0.39 H new ATOM 0 HG1 THR A 32 5.532 -8.883 -0.844 1.00 0.42 H new ATOM 0 HG21 THR A 32 6.804 -7.734 0.722 1.00 0.52 H new ATOM 0 HG22 THR A 32 6.203 -6.148 1.262 1.00 0.52 H new ATOM 0 HG23 THR A 32 5.347 -7.634 1.740 1.00 0.52 H new ATOM 512 N PHE A 33 2.937 -5.624 -2.283 1.00 0.31 N ATOM 513 CA PHE A 33 2.176 -5.761 -3.516 1.00 0.32 C ATOM 514 C PHE A 33 2.961 -5.086 -4.641 1.00 0.26 C ATOM 515 O PHE A 33 3.933 -4.381 -4.371 1.00 0.26 O ATOM 516 CB PHE A 33 0.764 -5.165 -3.378 1.00 0.37 C ATOM 517 CG PHE A 33 0.682 -3.647 -3.402 1.00 0.33 C ATOM 518 CD1 PHE A 33 1.211 -2.887 -2.344 1.00 0.33 C ATOM 519 CD2 PHE A 33 0.038 -2.992 -4.469 1.00 0.36 C ATOM 520 CE1 PHE A 33 1.082 -1.486 -2.347 1.00 0.36 C ATOM 521 CE2 PHE A 33 -0.106 -1.593 -4.463 1.00 0.35 C ATOM 522 CZ PHE A 33 0.414 -0.838 -3.397 1.00 0.35 C ATOM 0 H PHE A 33 3.653 -4.899 -2.336 1.00 0.31 H new ATOM 0 HA PHE A 33 2.040 -6.818 -3.746 1.00 0.32 H new ATOM 0 HB2 PHE A 33 0.144 -5.556 -4.185 1.00 0.37 H new ATOM 0 HB3 PHE A 33 0.330 -5.519 -2.443 1.00 0.37 H new ATOM 0 HD1 PHE A 33 1.717 -3.380 -1.527 1.00 0.33 H new ATOM 0 HD2 PHE A 33 -0.348 -3.568 -5.297 1.00 0.36 H new ATOM 0 HE1 PHE A 33 1.499 -0.906 -1.537 1.00 0.36 H new ATOM 0 HE2 PHE A 33 -0.616 -1.099 -5.277 1.00 0.35 H new ATOM 0 HZ PHE A 33 0.300 0.236 -3.386 1.00 0.35 H new ATOM 532 N VAL A 34 2.546 -5.294 -5.895 1.00 0.29 N ATOM 533 CA VAL A 34 3.077 -4.545 -7.028 1.00 0.28 C ATOM 534 C VAL A 34 2.192 -3.323 -7.234 1.00 0.30 C ATOM 535 O VAL A 34 0.973 -3.449 -7.322 1.00 0.42 O ATOM 536 CB VAL A 34 3.096 -5.402 -8.305 1.00 0.32 C ATOM 537 CG1 VAL A 34 3.561 -4.546 -9.499 1.00 0.34 C ATOM 538 CG2 VAL A 34 3.997 -6.636 -8.131 1.00 0.40 C ATOM 0 H VAL A 34 1.837 -5.983 -6.147 1.00 0.29 H new ATOM 0 HA VAL A 34 4.105 -4.249 -6.820 1.00 0.28 H new ATOM 0 HB VAL A 34 2.085 -5.760 -8.500 1.00 0.32 H new ATOM 0 HG11 VAL A 34 3.573 -5.157 -10.402 1.00 0.34 H new ATOM 0 HG12 VAL A 34 2.876 -3.710 -9.636 1.00 0.34 H new ATOM 0 HG13 VAL A 34 4.564 -4.165 -9.305 1.00 0.34 H new ATOM 0 HG21 VAL A 34 3.991 -7.223 -9.049 1.00 0.40 H new ATOM 0 HG22 VAL A 34 5.015 -6.315 -7.912 1.00 0.40 H new ATOM 0 HG23 VAL A 34 3.624 -7.246 -7.308 1.00 0.40 H new ATOM 548 N TYR A 35 2.818 -2.158 -7.357 1.00 0.27 N ATOM 549 CA TYR A 35 2.184 -0.890 -7.639 1.00 0.27 C ATOM 550 C TYR A 35 2.693 -0.398 -8.992 1.00 0.28 C ATOM 551 O TYR A 35 3.813 -0.713 -9.377 1.00 0.33 O ATOM 552 CB TYR A 35 2.564 0.057 -6.497 1.00 0.27 C ATOM 553 CG TYR A 35 2.265 1.511 -6.751 1.00 0.26 C ATOM 554 CD1 TYR A 35 0.933 1.935 -6.897 1.00 0.30 C ATOM 555 CD2 TYR A 35 3.321 2.429 -6.887 1.00 0.29 C ATOM 556 CE1 TYR A 35 0.664 3.267 -7.244 1.00 0.33 C ATOM 557 CE2 TYR A 35 3.038 3.772 -7.175 1.00 0.32 C ATOM 558 CZ TYR A 35 1.723 4.159 -7.449 1.00 0.34 C ATOM 559 OH TYR A 35 1.497 5.355 -8.037 1.00 0.43 O ATOM 0 H TYR A 35 3.830 -2.076 -7.257 1.00 0.27 H new ATOM 0 HA TYR A 35 1.098 -0.957 -7.697 1.00 0.27 H new ATOM 0 HB2 TYR A 35 2.037 -0.255 -5.595 1.00 0.27 H new ATOM 0 HB3 TYR A 35 3.630 -0.050 -6.296 1.00 0.27 H new ATOM 0 HD1 TYR A 35 0.121 1.239 -6.743 1.00 0.30 H new ATOM 0 HD2 TYR A 35 4.344 2.102 -6.770 1.00 0.29 H new ATOM 0 HE1 TYR A 35 -0.357 3.603 -7.353 1.00 0.33 H new ATOM 0 HE2 TYR A 35 3.832 4.504 -7.185 1.00 0.32 H new ATOM 0 HH TYR A 35 0.810 5.255 -8.728 1.00 0.43 H new ATOM 569 N GLY A 36 1.867 0.357 -9.716 1.00 0.32 N ATOM 570 CA GLY A 36 2.198 0.930 -11.007 1.00 0.40 C ATOM 571 C GLY A 36 3.373 1.898 -10.892 1.00 0.39 C ATOM 572 O GLY A 36 4.510 1.528 -11.163 1.00 0.63 O ATOM 0 H GLY A 36 0.924 0.590 -9.406 1.00 0.32 H new ATOM 0 HA2 GLY A 36 2.446 0.134 -11.709 1.00 0.40 H new ATOM 0 HA3 GLY A 36 1.330 1.452 -11.410 1.00 0.40 H new ATOM 576 N GLY A 37 3.107 3.151 -10.508 1.00 0.39 N ATOM 577 CA GLY A 37 4.162 4.152 -10.397 1.00 0.47 C ATOM 578 C GLY A 37 3.604 5.560 -10.223 1.00 0.73 C ATOM 579 O GLY A 37 4.049 6.301 -9.349 1.00 1.83 O ATOM 0 H GLY A 37 2.175 3.490 -10.271 1.00 0.39 H new ATOM 0 HA2 GLY A 37 4.803 3.910 -9.549 1.00 0.47 H new ATOM 0 HA3 GLY A 37 4.788 4.119 -11.289 1.00 0.47 H new ATOM 583 N CYS A 38 2.626 5.916 -11.058 1.00 0.59 N ATOM 584 CA CYS A 38 1.865 7.156 -10.961 1.00 0.48 C ATOM 585 C CYS A 38 0.470 6.872 -10.389 1.00 0.49 C ATOM 586 O CYS A 38 0.073 5.716 -10.232 1.00 0.55 O ATOM 587 CB CYS A 38 1.827 7.901 -12.310 1.00 0.70 C ATOM 588 SG CYS A 38 1.644 6.974 -13.858 1.00 1.18 S ATOM 0 H CYS A 38 2.336 5.331 -11.841 1.00 0.59 H new ATOM 0 HA CYS A 38 2.368 7.830 -10.267 1.00 0.48 H new ATOM 0 HB2 CYS A 38 1.005 8.615 -12.262 1.00 0.70 H new ATOM 0 HB3 CYS A 38 2.748 8.479 -12.386 1.00 0.70 H new ATOM 593 N ARG A 39 -0.266 7.923 -10.009 1.00 0.59 N ATOM 594 CA ARG A 39 -1.600 7.822 -9.409 1.00 0.73 C ATOM 595 C ARG A 39 -1.602 7.035 -8.084 1.00 0.58 C ATOM 596 O ARG A 39 -2.543 6.286 -7.797 1.00 0.60 O ATOM 597 CB ARG A 39 -2.614 7.284 -10.446 1.00 0.94 C ATOM 598 CG ARG A 39 -3.403 8.417 -11.108 1.00 1.17 C ATOM 599 CD ARG A 39 -4.380 9.084 -10.118 1.00 2.64 C ATOM 600 NE ARG A 39 -5.789 8.931 -10.525 1.00 3.51 N ATOM 601 CZ ARG A 39 -6.355 9.512 -11.596 1.00 3.77 C ATOM 602 NH1 ARG A 39 -5.620 10.299 -12.387 1.00 3.50 N ATOM 603 NH2 ARG A 39 -7.648 9.296 -11.870 1.00 4.85 N ATOM 0 H ARG A 39 0.056 8.885 -10.112 1.00 0.59 H new ATOM 0 HA ARG A 39 -1.922 8.825 -9.130 1.00 0.73 H new ATOM 0 HB2 ARG A 39 -2.085 6.714 -11.210 1.00 0.94 H new ATOM 0 HB3 ARG A 39 -3.305 6.597 -9.957 1.00 0.94 H new ATOM 0 HG2 ARG A 39 -2.711 9.164 -11.496 1.00 1.17 H new ATOM 0 HG3 ARG A 39 -3.959 8.025 -11.960 1.00 1.17 H new ATOM 0 HD2 ARG A 39 -4.242 8.649 -9.128 1.00 2.64 H new ATOM 0 HD3 ARG A 39 -4.142 10.145 -10.037 1.00 2.64 H new ATOM 0 HE ARG A 39 -6.382 8.336 -9.947 1.00 3.51 H new ATOM 0 HH11 ARG A 39 -4.634 10.456 -12.176 1.00 3.50 H new ATOM 0 HH12 ARG A 39 -6.044 10.743 -13.201 1.00 3.50 H new ATOM 0 HH21 ARG A 39 -8.203 8.690 -11.266 1.00 4.85 H new ATOM 0 HH22 ARG A 39 -8.078 9.737 -12.683 1.00 4.85 H new ATOM 617 N ALA A 40 -0.566 7.243 -7.261 1.00 0.50 N ATOM 618 CA ALA A 40 -0.435 6.584 -5.967 1.00 0.42 C ATOM 619 C ALA A 40 -1.567 6.993 -5.021 1.00 0.46 C ATOM 620 O ALA A 40 -2.179 8.047 -5.195 1.00 0.76 O ATOM 621 CB ALA A 40 0.931 6.875 -5.338 1.00 0.45 C ATOM 0 H ALA A 40 0.204 7.876 -7.480 1.00 0.50 H new ATOM 0 HA ALA A 40 -0.509 5.509 -6.134 1.00 0.42 H new ATOM 0 HB1 ALA A 40 1.002 6.372 -4.374 1.00 0.45 H new ATOM 0 HB2 ALA A 40 1.720 6.511 -5.996 1.00 0.45 H new ATOM 0 HB3 ALA A 40 1.044 7.950 -5.195 1.00 0.45 H new ATOM 627 N LYS A 41 -1.848 6.141 -4.032 1.00 0.42 N ATOM 628 CA LYS A 41 -2.820 6.382 -2.974 1.00 0.45 C ATOM 629 C LYS A 41 -2.122 6.553 -1.626 1.00 0.39 C ATOM 630 O LYS A 41 -0.897 6.618 -1.555 1.00 0.47 O ATOM 631 CB LYS A 41 -3.860 5.245 -2.967 1.00 0.52 C ATOM 632 CG LYS A 41 -5.101 5.649 -3.754 1.00 1.11 C ATOM 633 CD LYS A 41 -4.892 5.318 -5.220 1.00 1.15 C ATOM 634 CE LYS A 41 -5.705 6.294 -6.063 1.00 1.74 C ATOM 635 NZ LYS A 41 -5.785 5.824 -7.451 1.00 2.66 N ATOM 0 H LYS A 41 -1.387 5.235 -3.947 1.00 0.42 H new ATOM 0 HA LYS A 41 -3.350 7.315 -3.164 1.00 0.45 H new ATOM 0 HB2 LYS A 41 -3.425 4.344 -3.400 1.00 0.52 H new ATOM 0 HB3 LYS A 41 -4.136 5.004 -1.941 1.00 0.52 H new ATOM 0 HG2 LYS A 41 -5.976 5.123 -3.371 1.00 1.11 H new ATOM 0 HG3 LYS A 41 -5.292 6.715 -3.633 1.00 1.11 H new ATOM 0 HD2 LYS A 41 -3.835 5.388 -5.476 1.00 1.15 H new ATOM 0 HD3 LYS A 41 -5.203 4.293 -5.424 1.00 1.15 H new ATOM 0 HE2 LYS A 41 -6.708 6.396 -5.648 1.00 1.74 H new ATOM 0 HE3 LYS A 41 -5.246 7.282 -6.032 1.00 1.74 H new ATOM 0 HZ1 LYS A 41 -6.700 6.102 -7.859 1.00 2.66 H new ATOM 0 HZ2 LYS A 41 -5.015 6.249 -8.006 1.00 2.66 H new ATOM 0 HZ3 LYS A 41 -5.696 4.788 -7.472 1.00 2.66 H new ATOM 649 N ARG A 42 -2.920 6.670 -0.563 1.00 0.35 N ATOM 650 CA ARG A 42 -2.428 6.911 0.784 1.00 0.36 C ATOM 651 C ARG A 42 -1.906 5.601 1.379 1.00 0.36 C ATOM 652 O ARG A 42 -0.867 5.601 2.038 1.00 0.45 O ATOM 653 CB ARG A 42 -3.538 7.563 1.622 1.00 0.40 C ATOM 654 CG ARG A 42 -3.710 9.058 1.292 1.00 0.62 C ATOM 655 CD ARG A 42 -2.939 9.934 2.293 1.00 2.05 C ATOM 656 NE ARG A 42 -3.631 10.000 3.595 1.00 2.80 N ATOM 657 CZ ARG A 42 -4.607 10.865 3.924 1.00 3.16 C ATOM 658 NH1 ARG A 42 -5.027 11.772 3.037 1.00 3.01 N ATOM 659 NH2 ARG A 42 -5.168 10.826 5.138 1.00 4.61 N ATOM 0 H ARG A 42 -3.936 6.598 -0.620 1.00 0.35 H new ATOM 0 HA ARG A 42 -1.589 7.607 0.775 1.00 0.36 H new ATOM 0 HB2 ARG A 42 -4.479 7.042 1.445 1.00 0.40 H new ATOM 0 HB3 ARG A 42 -3.306 7.450 2.681 1.00 0.40 H new ATOM 0 HG2 ARG A 42 -3.353 9.255 0.281 1.00 0.62 H new ATOM 0 HG3 ARG A 42 -4.768 9.320 1.313 1.00 0.62 H new ATOM 0 HD2 ARG A 42 -1.935 9.532 2.433 1.00 2.05 H new ATOM 0 HD3 ARG A 42 -2.826 10.940 1.888 1.00 2.05 H new ATOM 0 HE ARG A 42 -3.344 9.330 4.309 1.00 2.80 H new ATOM 0 HH11 ARG A 42 -4.607 11.809 2.108 1.00 3.01 H new ATOM 0 HH12 ARG A 42 -5.767 12.427 3.289 1.00 3.01 H new ATOM 0 HH21 ARG A 42 -4.856 10.137 5.822 1.00 4.61 H new ATOM 0 HH22 ARG A 42 -5.908 11.486 5.379 1.00 4.61 H new ATOM 673 N ASN A 43 -2.577 4.473 1.133 1.00 0.38 N ATOM 674 CA ASN A 43 -2.152 3.177 1.656 1.00 0.51 C ATOM 675 C ASN A 43 -0.999 2.581 0.839 1.00 0.51 C ATOM 676 O ASN A 43 -1.093 1.451 0.365 1.00 0.71 O ATOM 677 CB ASN A 43 -3.375 2.261 1.631 1.00 0.62 C ATOM 678 CG ASN A 43 -3.238 0.984 2.452 1.00 0.91 C ATOM 679 OD1 ASN A 43 -2.340 0.855 3.281 1.00 1.84 O ATOM 680 ND2 ASN A 43 -4.143 0.028 2.261 1.00 0.40 N ATOM 0 H ASN A 43 -3.426 4.434 0.568 1.00 0.38 H new ATOM 0 HA ASN A 43 -1.772 3.290 2.671 1.00 0.51 H new ATOM 0 HB2 ASN A 43 -4.237 2.820 1.996 1.00 0.62 H new ATOM 0 HB3 ASN A 43 -3.586 1.990 0.597 1.00 0.62 H new ATOM 0 HD21 ASN A 43 -4.100 -0.832 2.808 1.00 0.40 H new ATOM 0 HD22 ASN A 43 -4.880 0.155 1.568 1.00 0.40 H new ATOM 687 N ASN A 44 0.087 3.342 0.666 1.00 0.39 N ATOM 688 CA ASN A 44 1.245 2.970 -0.144 1.00 0.36 C ATOM 689 C ASN A 44 2.502 3.302 0.652 1.00 0.37 C ATOM 690 O ASN A 44 2.860 4.473 0.763 1.00 0.59 O ATOM 691 CB ASN A 44 1.270 3.755 -1.468 1.00 0.42 C ATOM 692 CG ASN A 44 0.631 3.030 -2.647 1.00 1.26 C ATOM 693 OD1 ASN A 44 -0.520 2.617 -2.599 1.00 2.85 O ATOM 694 ND2 ASN A 44 1.370 2.887 -3.747 1.00 0.87 N ATOM 0 H ASN A 44 0.184 4.260 1.100 1.00 0.39 H new ATOM 0 HA ASN A 44 1.193 1.907 -0.378 1.00 0.36 H new ATOM 0 HB2 ASN A 44 0.757 4.706 -1.321 1.00 0.42 H new ATOM 0 HB3 ASN A 44 2.305 3.987 -1.718 1.00 0.42 H new ATOM 0 HD21 ASN A 44 0.978 2.427 -4.568 1.00 0.87 H new ATOM 0 HD22 ASN A 44 2.327 3.238 -3.767 1.00 0.87 H new ATOM 701 N PHE A 45 3.190 2.285 1.172 1.00 0.26 N ATOM 702 CA PHE A 45 4.394 2.444 1.975 1.00 0.26 C ATOM 703 C PHE A 45 5.558 1.720 1.312 1.00 0.28 C ATOM 704 O PHE A 45 5.364 0.998 0.333 1.00 0.36 O ATOM 705 CB PHE A 45 4.132 1.887 3.372 1.00 0.27 C ATOM 706 CG PHE A 45 2.812 2.348 3.945 1.00 0.27 C ATOM 707 CD1 PHE A 45 2.664 3.672 4.389 1.00 0.28 C ATOM 708 CD2 PHE A 45 1.701 1.487 3.934 1.00 0.33 C ATOM 709 CE1 PHE A 45 1.424 4.106 4.877 1.00 0.30 C ATOM 710 CE2 PHE A 45 0.496 1.889 4.531 1.00 0.34 C ATOM 711 CZ PHE A 45 0.365 3.194 5.029 1.00 0.29 C ATOM 0 H PHE A 45 2.917 1.311 1.042 1.00 0.26 H new ATOM 0 HA PHE A 45 4.654 3.499 2.055 1.00 0.26 H new ATOM 0 HB2 PHE A 45 4.146 0.798 3.333 1.00 0.27 H new ATOM 0 HB3 PHE A 45 4.939 2.193 4.038 1.00 0.27 H new ATOM 0 HD1 PHE A 45 3.502 4.353 4.355 1.00 0.28 H new ATOM 0 HD2 PHE A 45 1.775 0.516 3.466 1.00 0.33 H new ATOM 0 HE1 PHE A 45 1.282 5.144 5.137 1.00 0.30 H new ATOM 0 HE2 PHE A 45 -0.328 1.195 4.607 1.00 0.34 H new ATOM 0 HZ PHE A 45 -0.545 3.496 5.527 1.00 0.29 H new ATOM 721 N LYS A 46 6.765 1.927 1.849 1.00 0.30 N ATOM 722 CA LYS A 46 8.015 1.375 1.339 1.00 0.36 C ATOM 723 C LYS A 46 8.610 0.337 2.294 1.00 0.41 C ATOM 724 O LYS A 46 9.619 -0.287 1.980 1.00 0.65 O ATOM 725 CB LYS A 46 8.993 2.529 1.090 1.00 0.47 C ATOM 726 CG LYS A 46 8.288 3.565 0.207 1.00 1.45 C ATOM 727 CD LYS A 46 9.209 4.299 -0.785 1.00 1.72 C ATOM 728 CE LYS A 46 10.044 5.413 -0.123 1.00 2.45 C ATOM 729 NZ LYS A 46 11.485 5.093 -0.038 1.00 3.15 N ATOM 0 H LYS A 46 6.898 2.504 2.679 1.00 0.30 H new ATOM 0 HA LYS A 46 7.819 0.852 0.403 1.00 0.36 H new ATOM 0 HB2 LYS A 46 9.300 2.979 2.034 1.00 0.47 H new ATOM 0 HB3 LYS A 46 9.897 2.164 0.602 1.00 0.47 H new ATOM 0 HG2 LYS A 46 7.497 3.067 -0.353 1.00 1.45 H new ATOM 0 HG3 LYS A 46 7.807 4.303 0.849 1.00 1.45 H new ATOM 0 HD2 LYS A 46 9.881 3.577 -1.250 1.00 1.72 H new ATOM 0 HD3 LYS A 46 8.604 4.731 -1.582 1.00 1.72 H new ATOM 0 HE2 LYS A 46 9.917 6.337 -0.688 1.00 2.45 H new ATOM 0 HE3 LYS A 46 9.660 5.597 0.880 1.00 2.45 H new ATOM 0 HZ1 LYS A 46 11.989 5.881 0.416 1.00 3.15 H new ATOM 0 HZ2 LYS A 46 11.616 4.228 0.524 1.00 3.15 H new ATOM 0 HZ3 LYS A 46 11.865 4.945 -0.995 1.00 3.15 H new ATOM 743 N SER A 47 7.983 0.162 3.457 1.00 0.31 N ATOM 744 CA SER A 47 8.326 -0.878 4.420 1.00 0.37 C ATOM 745 C SER A 47 7.150 -1.140 5.362 1.00 0.33 C ATOM 746 O SER A 47 6.279 -0.279 5.524 1.00 0.33 O ATOM 747 CB SER A 47 9.573 -0.475 5.221 1.00 0.46 C ATOM 748 OG SER A 47 9.302 0.670 6.009 1.00 0.52 O ATOM 0 H SER A 47 7.208 0.752 3.760 1.00 0.31 H new ATOM 0 HA SER A 47 8.546 -1.796 3.875 1.00 0.37 H new ATOM 0 HB2 SER A 47 9.885 -1.300 5.861 1.00 0.46 H new ATOM 0 HB3 SER A 47 10.400 -0.270 4.541 1.00 0.46 H new ATOM 0 HG SER A 47 10.104 0.916 6.516 1.00 0.52 H new ATOM 754 N ALA A 48 7.146 -2.317 6.004 1.00 0.34 N ATOM 755 CA ALA A 48 6.171 -2.633 7.040 1.00 0.32 C ATOM 756 C ALA A 48 6.351 -1.716 8.252 1.00 0.33 C ATOM 757 O ALA A 48 5.358 -1.294 8.831 1.00 0.33 O ATOM 758 CB ALA A 48 6.212 -4.113 7.435 1.00 0.33 C ATOM 0 H ALA A 48 7.814 -3.065 5.817 1.00 0.34 H new ATOM 0 HA ALA A 48 5.179 -2.450 6.627 1.00 0.32 H new ATOM 0 HB1 ALA A 48 5.469 -4.304 8.210 1.00 0.33 H new ATOM 0 HB2 ALA A 48 5.993 -4.729 6.563 1.00 0.33 H new ATOM 0 HB3 ALA A 48 7.203 -4.361 7.814 1.00 0.33 H new ATOM 764 N GLU A 49 7.596 -1.386 8.623 1.00 0.39 N ATOM 765 CA GLU A 49 7.891 -0.414 9.676 1.00 0.45 C ATOM 766 C GLU A 49 7.081 0.868 9.461 1.00 0.37 C ATOM 767 O GLU A 49 6.336 1.296 10.343 1.00 0.37 O ATOM 768 CB GLU A 49 9.392 -0.081 9.665 1.00 0.67 C ATOM 769 CG GLU A 49 10.278 -1.206 10.223 1.00 1.66 C ATOM 770 CD GLU A 49 10.582 -1.048 11.714 1.00 2.12 C ATOM 771 OE1 GLU A 49 11.053 0.048 12.109 1.00 2.11 O ATOM 772 OE2 GLU A 49 10.339 -2.033 12.440 1.00 3.46 O ATOM 0 H GLU A 49 8.429 -1.791 8.196 1.00 0.39 H new ATOM 0 HA GLU A 49 7.618 -0.846 10.639 1.00 0.45 H new ATOM 0 HB2 GLU A 49 9.699 0.138 8.642 1.00 0.67 H new ATOM 0 HB3 GLU A 49 9.559 0.824 10.249 1.00 0.67 H new ATOM 0 HG2 GLU A 49 9.785 -2.164 10.059 1.00 1.66 H new ATOM 0 HG3 GLU A 49 11.216 -1.231 9.668 1.00 1.66 H new ATOM 779 N ASP A 50 7.259 1.490 8.292 1.00 0.36 N ATOM 780 CA ASP A 50 6.641 2.776 7.998 1.00 0.38 C ATOM 781 C ASP A 50 5.116 2.633 7.927 1.00 0.28 C ATOM 782 O ASP A 50 4.380 3.392 8.560 1.00 0.31 O ATOM 783 CB ASP A 50 7.246 3.350 6.714 1.00 0.53 C ATOM 784 CG ASP A 50 6.948 4.837 6.594 1.00 1.45 C ATOM 785 OD1 ASP A 50 5.753 5.185 6.683 1.00 2.61 O ATOM 786 OD2 ASP A 50 7.927 5.589 6.406 1.00 2.34 O ATOM 0 H ASP A 50 7.830 1.117 7.533 1.00 0.36 H new ATOM 0 HA ASP A 50 6.847 3.483 8.802 1.00 0.38 H new ATOM 0 HB2 ASP A 50 8.324 3.189 6.711 1.00 0.53 H new ATOM 0 HB3 ASP A 50 6.843 2.823 5.849 1.00 0.53 H new ATOM 791 N CYS A 51 4.645 1.609 7.205 1.00 0.23 N ATOM 792 CA CYS A 51 3.232 1.231 7.171 1.00 0.19 C ATOM 793 C CYS A 51 2.609 1.160 8.571 1.00 0.21 C ATOM 794 O CYS A 51 1.628 1.850 8.861 1.00 0.27 O ATOM 795 CB CYS A 51 3.076 -0.099 6.427 1.00 0.21 C ATOM 796 SG CYS A 51 1.405 -0.790 6.436 1.00 0.32 S ATOM 0 H CYS A 51 5.240 1.017 6.625 1.00 0.23 H new ATOM 0 HA CYS A 51 2.688 2.010 6.636 1.00 0.19 H new ATOM 0 HB2 CYS A 51 3.389 0.042 5.392 1.00 0.21 H new ATOM 0 HB3 CYS A 51 3.756 -0.827 6.869 1.00 0.21 H new ATOM 801 N MET A 52 3.183 0.344 9.460 1.00 0.24 N ATOM 802 CA MET A 52 2.681 0.229 10.819 1.00 0.35 C ATOM 803 C MET A 52 2.786 1.565 11.549 1.00 0.38 C ATOM 804 O MET A 52 1.776 2.023 12.068 1.00 0.50 O ATOM 805 CB MET A 52 3.336 -0.921 11.607 1.00 0.50 C ATOM 806 CG MET A 52 2.298 -2.013 11.913 1.00 1.08 C ATOM 807 SD MET A 52 2.816 -3.293 13.085 1.00 1.65 S ATOM 808 CE MET A 52 3.879 -4.315 12.045 1.00 2.32 C ATOM 0 H MET A 52 3.993 -0.242 9.257 1.00 0.24 H new ATOM 0 HA MET A 52 1.625 -0.033 10.750 1.00 0.35 H new ATOM 0 HB2 MET A 52 4.160 -1.343 11.031 1.00 0.50 H new ATOM 0 HB3 MET A 52 3.759 -0.540 12.537 1.00 0.50 H new ATOM 0 HG2 MET A 52 1.400 -1.534 12.302 1.00 1.08 H new ATOM 0 HG3 MET A 52 2.021 -2.496 10.976 1.00 1.08 H new ATOM 0 HE1 MET A 52 4.272 -5.145 12.632 1.00 2.32 H new ATOM 0 HE2 MET A 52 3.302 -4.704 11.206 1.00 2.32 H new ATOM 0 HE3 MET A 52 4.706 -3.713 11.668 1.00 2.32 H new ATOM 818 N ARG A 53 3.956 2.215 11.597 1.00 0.41 N ATOM 819 CA ARG A 53 4.077 3.495 12.298 1.00 0.53 C ATOM 820 C ARG A 53 3.028 4.507 11.818 1.00 0.48 C ATOM 821 O ARG A 53 2.465 5.242 12.627 1.00 0.60 O ATOM 822 CB ARG A 53 5.498 4.079 12.213 1.00 0.71 C ATOM 823 CG ARG A 53 6.440 3.471 13.267 1.00 1.43 C ATOM 824 CD ARG A 53 7.672 4.362 13.522 1.00 1.80 C ATOM 825 NE ARG A 53 8.901 3.807 12.937 1.00 1.96 N ATOM 826 CZ ARG A 53 9.700 2.889 13.508 1.00 3.05 C ATOM 827 NH1 ARG A 53 9.393 2.356 14.697 1.00 3.98 N ATOM 828 NH2 ARG A 53 10.807 2.503 12.873 1.00 3.72 N ATOM 0 H ARG A 53 4.818 1.881 11.166 1.00 0.41 H new ATOM 0 HA ARG A 53 3.881 3.290 13.351 1.00 0.53 H new ATOM 0 HB2 ARG A 53 5.904 3.899 11.218 1.00 0.71 H new ATOM 0 HB3 ARG A 53 5.454 5.160 12.348 1.00 0.71 H new ATOM 0 HG2 ARG A 53 5.896 3.329 14.201 1.00 1.43 H new ATOM 0 HG3 ARG A 53 6.767 2.486 12.935 1.00 1.43 H new ATOM 0 HD2 ARG A 53 7.491 5.353 13.106 1.00 1.80 H new ATOM 0 HD3 ARG A 53 7.809 4.487 14.596 1.00 1.80 H new ATOM 0 HE ARG A 53 9.172 4.149 12.015 1.00 1.96 H new ATOM 0 HH11 ARG A 53 8.543 2.645 15.182 1.00 3.98 H new ATOM 0 HH12 ARG A 53 10.009 1.660 15.118 1.00 3.98 H new ATOM 0 HH21 ARG A 53 11.040 2.904 11.964 1.00 3.72 H new ATOM 0 HH22 ARG A 53 11.421 1.807 13.296 1.00 3.72 H new ATOM 842 N THR A 54 2.748 4.534 10.514 1.00 0.38 N ATOM 843 CA THR A 54 1.718 5.381 9.938 1.00 0.40 C ATOM 844 C THR A 54 0.330 5.072 10.523 1.00 0.47 C ATOM 845 O THR A 54 -0.408 5.998 10.862 1.00 0.62 O ATOM 846 CB THR A 54 1.757 5.261 8.404 1.00 0.43 C ATOM 847 OG1 THR A 54 2.956 5.837 7.924 1.00 0.48 O ATOM 848 CG2 THR A 54 0.559 5.977 7.763 1.00 0.46 C ATOM 0 H THR A 54 3.238 3.961 9.827 1.00 0.38 H new ATOM 0 HA THR A 54 1.921 6.419 10.202 1.00 0.40 H new ATOM 0 HB THR A 54 1.710 4.205 8.138 1.00 0.43 H new ATOM 0 HG1 THR A 54 3.692 5.198 8.031 1.00 0.48 H new ATOM 0 HG21 THR A 54 0.612 5.876 6.679 1.00 0.46 H new ATOM 0 HG22 THR A 54 -0.367 5.530 8.124 1.00 0.46 H new ATOM 0 HG23 THR A 54 0.581 7.033 8.030 1.00 0.46 H new ATOM 856 N CYS A 55 -0.064 3.794 10.598 1.00 0.51 N ATOM 857 CA CYS A 55 -1.437 3.425 10.966 1.00 0.69 C ATOM 858 C CYS A 55 -1.594 3.073 12.446 1.00 1.30 C ATOM 859 O CYS A 55 -2.512 3.568 13.103 1.00 2.20 O ATOM 860 CB CYS A 55 -1.946 2.283 10.090 1.00 0.91 C ATOM 861 SG CYS A 55 -2.395 2.782 8.413 1.00 1.72 S ATOM 0 H CYS A 55 0.547 3.000 10.409 1.00 0.51 H new ATOM 0 HA CYS A 55 -2.046 4.312 10.791 1.00 0.69 H new ATOM 0 HB2 CYS A 55 -1.178 1.512 10.034 1.00 0.91 H new ATOM 0 HB3 CYS A 55 -2.816 1.832 10.568 1.00 0.91 H new