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= 0.0827 K(o=-0.84,f=-6.6!) USER MOD Set 1.2: A 31 GLN : amide:sc= -0.925 K(o=-0.84,f=0.94) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot -49:sc= 0.321 USER MOD Single : A 15 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0605) 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 -26:sc= 0.61 USER MOD Single : A 41 LYS NZ :NH3+ 163:sc= 2.42 (180deg=2.18) USER MOD Single : A 43 ASN : amide:sc= 2.15 K(o=2.2,f=-7.1!) USER MOD Single : A 44 ASN : amide:sc= 0.707 K(o=0.71,f=-8.7!) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 SER OG : rot -125:sc= 2.19 USER MOD Single : A 52 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 54 THR OG1 : rot 79:sc= 0.458 USER MOD ----------------------------------------------------------------- ATOM 25 N PRO A 2 -7.475 5.293 10.499 1.00 1.01 N ATOM 26 CA PRO A 2 -7.977 6.005 9.332 1.00 0.79 C ATOM 27 C PRO A 2 -8.606 5.065 8.301 1.00 0.71 C ATOM 28 O PRO A 2 -8.255 3.889 8.212 1.00 0.80 O ATOM 29 CB PRO A 2 -6.765 6.707 8.713 1.00 0.75 C ATOM 30 CG PRO A 2 -5.552 5.944 9.251 1.00 0.90 C ATOM 31 CD PRO A 2 -6.026 5.328 10.564 1.00 1.05 C ATOM 0 HA PRO A 2 -8.760 6.701 9.631 1.00 0.79 H new ATOM 0 HB2 PRO A 2 -6.802 6.673 7.624 1.00 0.75 H new ATOM 0 HB3 PRO A 2 -6.729 7.758 8.998 1.00 0.75 H new ATOM 0 HG2 PRO A 2 -5.225 5.176 8.550 1.00 0.90 H new ATOM 0 HG3 PRO A 2 -4.705 6.611 9.411 1.00 0.90 H new ATOM 0 HD2 PRO A 2 -5.618 4.325 10.692 1.00 1.05 H new ATOM 0 HD3 PRO A 2 -5.689 5.920 11.415 1.00 1.05 H new ATOM 39 N ASP A 3 -9.485 5.616 7.461 1.00 0.74 N ATOM 40 CA ASP A 3 -10.112 4.902 6.354 1.00 0.86 C ATOM 41 C ASP A 3 -9.085 4.349 5.368 1.00 0.66 C ATOM 42 O ASP A 3 -9.249 3.261 4.817 1.00 0.67 O ATOM 43 CB ASP A 3 -11.106 5.826 5.636 1.00 1.22 C ATOM 44 CG ASP A 3 -12.534 5.496 6.035 1.00 1.84 C ATOM 45 OD1 ASP A 3 -13.094 4.572 5.408 1.00 3.02 O ATOM 46 OD2 ASP A 3 -13.023 6.166 6.968 1.00 2.86 O ATOM 0 H ASP A 3 -9.784 6.588 7.535 1.00 0.74 H new ATOM 0 HA ASP A 3 -10.645 4.047 6.770 1.00 0.86 H new ATOM 0 HB2 ASP A 3 -10.886 6.865 5.881 1.00 1.22 H new ATOM 0 HB3 ASP A 3 -10.992 5.722 4.557 1.00 1.22 H new ATOM 51 N PHE A 4 -7.976 5.059 5.147 1.00 0.70 N ATOM 52 CA PHE A 4 -6.986 4.523 4.225 1.00 0.89 C ATOM 53 C PHE A 4 -6.387 3.222 4.755 1.00 0.79 C ATOM 54 O PHE A 4 -5.861 2.430 3.981 1.00 1.00 O ATOM 55 CB PHE A 4 -5.925 5.549 3.846 1.00 1.18 C ATOM 56 CG PHE A 4 -4.896 5.858 4.907 1.00 1.12 C ATOM 57 CD1 PHE A 4 -3.887 4.919 5.188 1.00 1.31 C ATOM 58 CD2 PHE A 4 -4.957 7.057 5.641 1.00 1.04 C ATOM 59 CE1 PHE A 4 -3.087 5.080 6.327 1.00 1.47 C ATOM 60 CE2 PHE A 4 -4.064 7.273 6.704 1.00 1.10 C ATOM 61 CZ PHE A 4 -3.172 6.257 7.087 1.00 1.35 C ATOM 0 H PHE A 4 -7.751 5.959 5.571 1.00 0.70 H new ATOM 0 HA PHE A 4 -7.504 4.282 3.297 1.00 0.89 H new ATOM 0 HB2 PHE A 4 -5.405 5.194 2.956 1.00 1.18 H new ATOM 0 HB3 PHE A 4 -6.427 6.477 3.573 1.00 1.18 H new ATOM 0 HD1 PHE A 4 -3.730 4.078 4.529 1.00 1.31 H new ATOM 0 HD2 PHE A 4 -5.689 7.810 5.388 1.00 1.04 H new ATOM 0 HE1 PHE A 4 -2.404 4.297 6.621 1.00 1.47 H new ATOM 0 HE2 PHE A 4 -4.063 8.218 7.226 1.00 1.10 H new ATOM 0 HZ PHE A 4 -2.554 6.381 7.964 1.00 1.35 H new ATOM 71 N CYS A 5 -6.521 2.933 6.054 1.00 0.69 N ATOM 72 CA CYS A 5 -5.989 1.697 6.604 1.00 0.94 C ATOM 73 C CYS A 5 -6.774 0.487 6.089 1.00 0.89 C ATOM 74 O CYS A 5 -6.546 -0.625 6.571 1.00 1.56 O ATOM 75 CB CYS A 5 -6.042 1.750 8.133 1.00 1.18 C ATOM 76 SG CYS A 5 -4.585 1.147 9.015 1.00 1.82 S ATOM 0 H CYS A 5 -6.989 3.535 6.732 1.00 0.69 H new ATOM 0 HA CYS A 5 -4.953 1.589 6.282 1.00 0.94 H new ATOM 0 HB2 CYS A 5 -6.218 2.783 8.432 1.00 1.18 H new ATOM 0 HB3 CYS A 5 -6.904 1.171 8.464 1.00 1.18 H new ATOM 81 N LEU A 6 -7.763 0.695 5.205 1.00 0.35 N ATOM 82 CA LEU A 6 -8.517 -0.359 4.553 1.00 0.36 C ATOM 83 C LEU A 6 -8.532 -0.157 3.017 1.00 0.40 C ATOM 84 O LEU A 6 -9.282 -0.847 2.330 1.00 0.61 O ATOM 85 CB LEU A 6 -9.938 -0.439 5.161 1.00 0.47 C ATOM 86 CG LEU A 6 -10.055 -0.100 6.675 1.00 0.69 C ATOM 87 CD1 LEU A 6 -10.834 1.196 6.900 1.00 1.08 C ATOM 88 CD2 LEU A 6 -10.753 -1.186 7.487 1.00 0.69 C ATOM 0 H LEU A 6 -8.059 1.630 4.925 1.00 0.35 H new ATOM 0 HA LEU A 6 -8.031 -1.318 4.731 1.00 0.36 H new ATOM 0 HB2 LEU A 6 -10.587 0.239 4.607 1.00 0.47 H new ATOM 0 HB3 LEU A 6 -10.322 -1.447 5.005 1.00 0.47 H new ATOM 0 HG LEU A 6 -9.024 -0.005 7.014 1.00 0.69 H new ATOM 0 HD11 LEU A 6 -10.896 1.402 7.969 1.00 1.08 H new ATOM 0 HD12 LEU A 6 -10.323 2.019 6.401 1.00 1.08 H new ATOM 0 HD13 LEU A 6 -11.839 1.092 6.491 1.00 1.08 H new ATOM 0 HD21 LEU A 6 -10.800 -0.884 8.533 1.00 0.69 H new ATOM 0 HD22 LEU A 6 -11.764 -1.332 7.106 1.00 0.69 H new ATOM 0 HD23 LEU A 6 -10.195 -2.118 7.403 1.00 0.69 H new ATOM 100 N GLU A 7 -7.713 0.752 2.457 1.00 0.47 N ATOM 101 CA GLU A 7 -7.640 0.989 1.006 1.00 0.70 C ATOM 102 C GLU A 7 -7.103 -0.260 0.283 1.00 0.51 C ATOM 103 O GLU A 7 -6.150 -0.864 0.777 1.00 0.50 O ATOM 104 CB GLU A 7 -6.703 2.174 0.691 1.00 1.14 C ATOM 105 CG GLU A 7 -7.392 3.514 0.395 1.00 1.17 C ATOM 106 CD GLU A 7 -6.396 4.652 0.122 1.00 1.72 C ATOM 107 OE1 GLU A 7 -5.251 4.591 0.627 1.00 2.86 O ATOM 108 OE2 GLU A 7 -6.784 5.591 -0.604 1.00 2.57 O ATOM 0 H GLU A 7 -7.083 1.343 3.000 1.00 0.47 H new ATOM 0 HA GLU A 7 -8.648 1.216 0.659 1.00 0.70 H new ATOM 0 HB2 GLU A 7 -6.029 2.313 1.536 1.00 1.14 H new ATOM 0 HB3 GLU A 7 -6.087 1.907 -0.168 1.00 1.14 H new ATOM 0 HG2 GLU A 7 -8.047 3.397 -0.468 1.00 1.17 H new ATOM 0 HG3 GLU A 7 -8.024 3.786 1.240 1.00 1.17 H new ATOM 115 N PRO A 8 -7.646 -0.625 -0.895 1.00 0.55 N ATOM 116 CA PRO A 8 -7.169 -1.757 -1.678 1.00 0.46 C ATOM 117 C PRO A 8 -5.842 -1.439 -2.395 1.00 0.43 C ATOM 118 O PRO A 8 -5.534 -0.273 -2.647 1.00 0.58 O ATOM 119 CB PRO A 8 -8.289 -2.037 -2.684 1.00 0.60 C ATOM 120 CG PRO A 8 -8.884 -0.652 -2.927 1.00 0.80 C ATOM 121 CD PRO A 8 -8.780 0.006 -1.550 1.00 0.77 C ATOM 0 HA PRO A 8 -6.956 -2.620 -1.048 1.00 0.46 H new ATOM 0 HB2 PRO A 8 -7.905 -2.479 -3.604 1.00 0.60 H new ATOM 0 HB3 PRO A 8 -9.029 -2.730 -2.283 1.00 0.60 H new ATOM 0 HG2 PRO A 8 -8.327 -0.099 -3.683 1.00 0.80 H new ATOM 0 HG3 PRO A 8 -9.917 -0.710 -3.271 1.00 0.80 H new ATOM 0 HD2 PRO A 8 -8.630 1.082 -1.641 1.00 0.77 H new ATOM 0 HD3 PRO A 8 -9.695 -0.141 -0.976 1.00 0.77 H new ATOM 129 N PRO A 9 -5.065 -2.471 -2.768 1.00 0.38 N ATOM 130 CA PRO A 9 -3.784 -2.318 -3.443 1.00 0.49 C ATOM 131 C PRO A 9 -3.984 -1.923 -4.917 1.00 0.54 C ATOM 132 O PRO A 9 -3.967 -2.768 -5.811 1.00 0.70 O ATOM 133 CB PRO A 9 -3.086 -3.672 -3.266 1.00 0.55 C ATOM 134 CG PRO A 9 -4.240 -4.670 -3.194 1.00 0.50 C ATOM 135 CD PRO A 9 -5.336 -3.873 -2.487 1.00 0.38 C ATOM 0 HA PRO A 9 -3.175 -1.515 -3.027 1.00 0.49 H new ATOM 0 HB2 PRO A 9 -2.420 -3.891 -4.100 1.00 0.55 H new ATOM 0 HB3 PRO A 9 -2.480 -3.695 -2.360 1.00 0.55 H new ATOM 0 HG2 PRO A 9 -4.554 -4.997 -4.185 1.00 0.50 H new ATOM 0 HG3 PRO A 9 -3.966 -5.565 -2.635 1.00 0.50 H new ATOM 0 HD2 PRO A 9 -6.322 -4.159 -2.852 1.00 0.38 H new ATOM 0 HD3 PRO A 9 -5.325 -4.064 -1.414 1.00 0.38 H new ATOM 143 N TYR A 10 -4.139 -0.623 -5.181 1.00 0.51 N ATOM 144 CA TYR A 10 -4.354 -0.073 -6.519 1.00 0.57 C ATOM 145 C TYR A 10 -3.033 0.131 -7.279 1.00 0.55 C ATOM 146 O TYR A 10 -2.225 0.964 -6.873 1.00 0.61 O ATOM 147 CB TYR A 10 -5.074 1.270 -6.372 1.00 0.62 C ATOM 148 CG TYR A 10 -5.657 1.803 -7.663 1.00 1.05 C ATOM 149 CD1 TYR A 10 -6.890 1.308 -8.128 1.00 1.76 C ATOM 150 CD2 TYR A 10 -5.006 2.829 -8.372 1.00 1.04 C ATOM 151 CE1 TYR A 10 -7.482 1.856 -9.277 1.00 2.30 C ATOM 152 CE2 TYR A 10 -5.646 3.439 -9.466 1.00 1.57 C ATOM 153 CZ TYR A 10 -6.856 2.913 -9.955 1.00 2.18 C ATOM 154 OH TYR A 10 -7.437 3.453 -11.062 1.00 2.75 O ATOM 0 H TYR A 10 -4.118 0.091 -4.453 1.00 0.51 H new ATOM 0 HA TYR A 10 -4.951 -0.780 -7.095 1.00 0.57 H new ATOM 0 HB2 TYR A 10 -5.875 1.162 -5.641 1.00 0.62 H new ATOM 0 HB3 TYR A 10 -4.374 2.003 -5.972 1.00 0.62 H new ATOM 0 HD1 TYR A 10 -7.382 0.505 -7.600 1.00 1.76 H new ATOM 0 HD2 TYR A 10 -4.017 3.148 -8.077 1.00 1.04 H new ATOM 0 HE1 TYR A 10 -8.421 1.463 -9.640 1.00 2.30 H new ATOM 0 HE2 TYR A 10 -5.209 4.311 -9.930 1.00 1.57 H new ATOM 0 HH TYR A 10 -6.873 4.175 -11.408 1.00 2.75 H new ATOM 164 N THR A 11 -2.817 -0.583 -8.398 1.00 0.51 N ATOM 165 CA THR A 11 -1.553 -0.476 -9.138 1.00 0.49 C ATOM 166 C THR A 11 -1.460 0.906 -9.774 1.00 0.54 C ATOM 167 O THR A 11 -0.404 1.533 -9.746 1.00 0.65 O ATOM 168 CB THR A 11 -1.362 -1.634 -10.147 1.00 0.51 C ATOM 169 OG1 THR A 11 -0.838 -2.732 -9.441 1.00 0.65 O ATOM 170 CG2 THR A 11 -0.341 -1.388 -11.263 1.00 0.52 C ATOM 0 H THR A 11 -3.493 -1.231 -8.803 1.00 0.51 H new ATOM 0 HA THR A 11 -0.721 -0.581 -8.442 1.00 0.49 H new ATOM 0 HB THR A 11 -2.343 -1.771 -10.603 1.00 0.51 H new ATOM 0 HG1 THR A 11 -0.072 -2.440 -8.904 1.00 0.65 H new ATOM 0 HG21 THR A 11 -0.290 -2.264 -11.909 1.00 0.52 H new ATOM 0 HG22 THR A 11 -0.645 -0.521 -11.850 1.00 0.52 H new ATOM 0 HG23 THR A 11 0.640 -1.203 -10.825 1.00 0.52 H new ATOM 178 N GLY A 12 -2.575 1.380 -10.330 1.00 0.60 N ATOM 179 CA GLY A 12 -2.603 2.612 -11.089 1.00 0.78 C ATOM 180 C GLY A 12 -2.363 2.304 -12.560 1.00 0.76 C ATOM 181 O GLY A 12 -1.559 1.430 -12.879 1.00 1.02 O ATOM 0 H GLY A 12 -3.480 0.914 -10.262 1.00 0.60 H new ATOM 0 HA2 GLY A 12 -3.565 3.109 -10.962 1.00 0.78 H new ATOM 0 HA3 GLY A 12 -1.840 3.297 -10.720 1.00 0.78 H new ATOM 185 N PRO A 13 -3.045 2.996 -13.480 1.00 0.70 N ATOM 186 CA PRO A 13 -2.838 2.799 -14.900 1.00 0.79 C ATOM 187 C PRO A 13 -1.508 3.443 -15.311 1.00 0.80 C ATOM 188 O PRO A 13 -1.515 4.375 -16.112 1.00 1.57 O ATOM 189 CB PRO A 13 -4.068 3.448 -15.554 1.00 1.03 C ATOM 190 CG PRO A 13 -4.405 4.596 -14.600 1.00 1.08 C ATOM 191 CD PRO A 13 -4.070 3.996 -13.234 1.00 0.90 C ATOM 0 HA PRO A 13 -2.757 1.756 -15.206 1.00 0.79 H new ATOM 0 HB2 PRO A 13 -3.846 3.810 -16.558 1.00 1.03 H new ATOM 0 HB3 PRO A 13 -4.895 2.744 -15.645 1.00 1.03 H new ATOM 0 HG2 PRO A 13 -3.812 5.486 -14.810 1.00 1.08 H new ATOM 0 HG3 PRO A 13 -5.453 4.888 -14.670 1.00 1.08 H new ATOM 0 HD2 PRO A 13 -3.711 4.763 -12.548 1.00 0.90 H new ATOM 0 HD3 PRO A 13 -4.952 3.547 -12.777 1.00 0.90 H new ATOM 199 N CYS A 14 -0.366 2.957 -14.789 1.00 0.66 N ATOM 200 CA CYS A 14 0.936 3.291 -15.361 1.00 0.63 C ATOM 201 C CYS A 14 1.729 2.028 -15.672 1.00 0.79 C ATOM 202 O CYS A 14 1.645 1.034 -14.954 1.00 1.29 O ATOM 203 CB CYS A 14 1.719 4.252 -14.470 1.00 1.04 C ATOM 204 SG CYS A 14 1.367 5.978 -14.865 1.00 2.01 S ATOM 0 H CYS A 14 -0.326 2.338 -13.979 1.00 0.66 H new ATOM 0 HA CYS A 14 0.763 3.813 -16.302 1.00 0.63 H new ATOM 0 HB2 CYS A 14 1.472 4.061 -13.426 1.00 1.04 H new ATOM 0 HB3 CYS A 14 2.787 4.064 -14.584 1.00 1.04 H new ATOM 209 N LYS A 15 2.474 2.049 -16.783 1.00 0.82 N ATOM 210 CA LYS A 15 2.984 0.833 -17.414 1.00 0.98 C ATOM 211 C LYS A 15 4.358 0.516 -16.831 1.00 0.99 C ATOM 212 O LYS A 15 5.345 0.335 -17.545 1.00 1.63 O ATOM 213 CB LYS A 15 2.941 0.969 -18.952 1.00 1.23 C ATOM 214 CG LYS A 15 1.500 0.767 -19.470 1.00 1.68 C ATOM 215 CD LYS A 15 1.016 1.794 -20.510 1.00 2.68 C ATOM 216 CE LYS A 15 1.463 1.526 -21.957 1.00 3.34 C ATOM 217 NZ LYS A 15 2.922 1.662 -22.144 1.00 4.20 N ATOM 0 H LYS A 15 2.738 2.908 -17.266 1.00 0.82 H new ATOM 0 HA LYS A 15 2.351 -0.027 -17.194 1.00 0.98 H new ATOM 0 HB2 LYS A 15 3.306 1.953 -19.247 1.00 1.23 H new ATOM 0 HB3 LYS A 15 3.604 0.234 -19.407 1.00 1.23 H new ATOM 0 HG2 LYS A 15 1.427 -0.229 -19.908 1.00 1.68 H new ATOM 0 HG3 LYS A 15 0.820 0.791 -18.618 1.00 1.68 H new ATOM 0 HD2 LYS A 15 -0.073 1.827 -20.484 1.00 2.68 H new ATOM 0 HD3 LYS A 15 1.372 2.781 -20.214 1.00 2.68 H new ATOM 0 HE2 LYS A 15 1.157 0.520 -22.246 1.00 3.34 H new ATOM 0 HE3 LYS A 15 0.950 2.219 -22.624 1.00 3.34 H new ATOM 0 HZ1 LYS A 15 3.153 1.571 -23.154 1.00 4.20 H new ATOM 0 HZ2 LYS A 15 3.231 2.594 -21.801 1.00 4.20 H new ATOM 0 HZ3 LYS A 15 3.412 0.917 -21.609 1.00 4.20 H new ATOM 231 N ALA A 16 4.378 0.380 -15.507 1.00 0.66 N ATOM 232 CA ALA A 16 5.545 0.136 -14.685 1.00 0.60 C ATOM 233 C ALA A 16 5.154 -0.873 -13.605 1.00 0.58 C ATOM 234 O ALA A 16 3.981 -1.231 -13.504 1.00 0.65 O ATOM 235 CB ALA A 16 6.004 1.475 -14.102 1.00 0.63 C ATOM 0 H ALA A 16 3.524 0.442 -14.953 1.00 0.66 H new ATOM 0 HA ALA A 16 6.377 -0.282 -15.252 1.00 0.60 H new ATOM 0 HB1 ALA A 16 6.884 1.318 -13.478 1.00 0.63 H new ATOM 0 HB2 ALA A 16 6.253 2.159 -14.913 1.00 0.63 H new ATOM 0 HB3 ALA A 16 5.203 1.903 -13.499 1.00 0.63 H new ATOM 241 N ARG A 17 6.135 -1.370 -12.849 1.00 0.56 N ATOM 242 CA ARG A 17 5.924 -2.203 -11.678 1.00 0.56 C ATOM 243 C ARG A 17 6.969 -1.772 -10.650 1.00 0.66 C ATOM 244 O ARG A 17 8.134 -1.606 -11.008 1.00 1.28 O ATOM 245 CB ARG A 17 6.128 -3.689 -11.998 1.00 0.59 C ATOM 246 CG ARG A 17 5.176 -4.321 -13.029 1.00 1.13 C ATOM 247 CD ARG A 17 5.846 -4.604 -14.385 1.00 1.51 C ATOM 248 NE ARG A 17 5.801 -3.463 -15.318 1.00 2.74 N ATOM 249 CZ ARG A 17 4.785 -3.233 -16.167 1.00 3.32 C ATOM 250 NH1 ARG A 17 3.621 -3.866 -15.990 1.00 3.15 N ATOM 251 NH2 ARG A 17 4.931 -2.390 -17.193 1.00 4.88 N ATOM 0 H ARG A 17 7.121 -1.196 -13.045 1.00 0.56 H new ATOM 0 HA ARG A 17 4.903 -2.083 -11.315 1.00 0.56 H new ATOM 0 HB2 ARG A 17 7.149 -3.821 -12.355 1.00 0.59 H new ATOM 0 HB3 ARG A 17 6.040 -4.251 -11.068 1.00 0.59 H new ATOM 0 HG2 ARG A 17 4.782 -5.253 -12.625 1.00 1.13 H new ATOM 0 HG3 ARG A 17 4.326 -3.656 -13.184 1.00 1.13 H new ATOM 0 HD2 ARG A 17 6.886 -4.882 -14.215 1.00 1.51 H new ATOM 0 HD3 ARG A 17 5.358 -5.461 -14.849 1.00 1.51 H new ATOM 0 HE ARG A 17 6.586 -2.811 -15.319 1.00 2.74 H new ATOM 0 HH11 ARG A 17 3.508 -4.519 -15.214 1.00 3.15 H new ATOM 0 HH12 ARG A 17 2.846 -3.696 -16.631 1.00 3.15 H new ATOM 0 HH21 ARG A 17 5.821 -1.913 -17.339 1.00 4.88 H new ATOM 0 HH22 ARG A 17 4.153 -2.223 -17.831 1.00 4.88 H new ATOM 265 N ILE A 18 6.553 -1.579 -9.401 1.00 0.31 N ATOM 266 CA ILE A 18 7.364 -1.112 -8.292 1.00 0.32 C ATOM 267 C ILE A 18 6.839 -1.845 -7.060 1.00 0.28 C ATOM 268 O ILE A 18 5.678 -1.661 -6.711 1.00 0.24 O ATOM 269 CB ILE A 18 7.181 0.413 -8.127 1.00 0.32 C ATOM 270 CG1 ILE A 18 7.524 1.180 -9.418 1.00 0.39 C ATOM 271 CG2 ILE A 18 8.025 0.919 -6.953 1.00 0.37 C ATOM 272 CD1 ILE A 18 7.343 2.696 -9.281 1.00 0.49 C ATOM 0 H ILE A 18 5.587 -1.756 -9.126 1.00 0.31 H new ATOM 0 HA ILE A 18 8.426 -1.305 -8.447 1.00 0.32 H new ATOM 0 HB ILE A 18 6.128 0.601 -7.916 1.00 0.32 H new ATOM 0 HG12 ILE A 18 8.556 0.967 -9.697 1.00 0.39 H new ATOM 0 HG13 ILE A 18 6.893 0.816 -10.229 1.00 0.39 H new ATOM 0 HG21 ILE A 18 7.889 1.995 -6.845 1.00 0.37 H new ATOM 0 HG22 ILE A 18 7.710 0.419 -6.037 1.00 0.37 H new ATOM 0 HG23 ILE A 18 9.077 0.703 -7.141 1.00 0.37 H new ATOM 0 HD11 ILE A 18 7.600 3.180 -10.223 1.00 0.49 H new ATOM 0 HD12 ILE A 18 6.305 2.917 -9.031 1.00 0.49 H new ATOM 0 HD13 ILE A 18 7.994 3.070 -8.491 1.00 0.49 H new ATOM 284 N ILE A 19 7.643 -2.675 -6.393 1.00 0.30 N ATOM 285 CA ILE A 19 7.184 -3.306 -5.162 1.00 0.27 C ATOM 286 C ILE A 19 6.868 -2.216 -4.130 1.00 0.28 C ATOM 287 O ILE A 19 7.661 -1.296 -3.921 1.00 0.38 O ATOM 288 CB ILE A 19 8.207 -4.332 -4.642 1.00 0.33 C ATOM 289 CG1 ILE A 19 8.528 -5.430 -5.678 1.00 0.38 C ATOM 290 CG2 ILE A 19 7.716 -4.968 -3.331 1.00 0.35 C ATOM 291 CD1 ILE A 19 7.342 -6.329 -6.045 1.00 0.36 C ATOM 0 H ILE A 19 8.591 -2.920 -6.678 1.00 0.30 H new ATOM 0 HA ILE A 19 6.271 -3.869 -5.358 1.00 0.27 H new ATOM 0 HB ILE A 19 9.132 -3.786 -4.456 1.00 0.33 H new ATOM 0 HG12 ILE A 19 8.902 -4.956 -6.586 1.00 0.38 H new ATOM 0 HG13 ILE A 19 9.333 -6.054 -5.289 1.00 0.38 H new ATOM 0 HG21 ILE A 19 8.452 -5.690 -2.979 1.00 0.35 H new ATOM 0 HG22 ILE A 19 7.581 -4.191 -2.578 1.00 0.35 H new ATOM 0 HG23 ILE A 19 6.766 -5.474 -3.505 1.00 0.35 H new ATOM 0 HD11 ILE A 19 7.660 -7.070 -6.778 1.00 0.36 H new ATOM 0 HD12 ILE A 19 6.979 -6.836 -5.151 1.00 0.36 H new ATOM 0 HD13 ILE A 19 6.542 -5.721 -6.467 1.00 0.36 H new ATOM 303 N ARG A 20 5.687 -2.303 -3.522 1.00 0.24 N ATOM 304 CA ARG A 20 5.192 -1.404 -2.495 1.00 0.25 C ATOM 305 C ARG A 20 4.457 -2.240 -1.460 1.00 0.25 C ATOM 306 O ARG A 20 4.320 -3.451 -1.632 1.00 0.26 O ATOM 307 CB ARG A 20 4.242 -0.378 -3.123 1.00 0.28 C ATOM 308 CG ARG A 20 4.987 0.761 -3.822 1.00 0.32 C ATOM 309 CD ARG A 20 5.815 1.565 -2.811 1.00 0.50 C ATOM 310 NE ARG A 20 5.775 2.999 -3.119 1.00 1.43 N ATOM 311 CZ ARG A 20 6.588 3.659 -3.952 1.00 1.91 C ATOM 312 NH1 ARG A 20 7.638 3.033 -4.492 1.00 3.11 N ATOM 313 NH2 ARG A 20 6.341 4.942 -4.235 1.00 2.66 N ATOM 0 H ARG A 20 5.020 -3.041 -3.747 1.00 0.24 H new ATOM 0 HA ARG A 20 6.014 -0.865 -2.025 1.00 0.25 H new ATOM 0 HB2 ARG A 20 3.595 -0.880 -3.843 1.00 0.28 H new ATOM 0 HB3 ARG A 20 3.596 0.036 -2.348 1.00 0.28 H new ATOM 0 HG2 ARG A 20 5.640 0.355 -4.595 1.00 0.32 H new ATOM 0 HG3 ARG A 20 4.274 1.418 -4.320 1.00 0.32 H new ATOM 0 HD2 ARG A 20 5.432 1.395 -1.805 1.00 0.50 H new ATOM 0 HD3 ARG A 20 6.848 1.216 -2.822 1.00 0.50 H new ATOM 0 HE ARG A 20 5.054 3.548 -2.651 1.00 1.43 H new ATOM 0 HH11 ARG A 20 7.818 2.054 -4.269 1.00 3.11 H new ATOM 0 HH12 ARG A 20 8.259 3.534 -5.127 1.00 3.11 H new ATOM 0 HH21 ARG A 20 5.537 5.411 -3.817 1.00 2.66 H new ATOM 0 HH22 ARG A 20 6.956 5.452 -4.869 1.00 2.66 H new ATOM 327 N TYR A 21 4.003 -1.599 -0.382 1.00 0.26 N ATOM 328 CA TYR A 21 3.289 -2.242 0.701 1.00 0.26 C ATOM 329 C TYR A 21 2.034 -1.444 1.028 1.00 0.25 C ATOM 330 O TYR A 21 1.877 -0.308 0.585 1.00 0.26 O ATOM 331 CB TYR A 21 4.143 -2.393 1.973 1.00 0.28 C ATOM 332 CG TYR A 21 5.542 -2.986 1.858 1.00 0.36 C ATOM 333 CD1 TYR A 21 6.508 -2.431 0.995 1.00 0.40 C ATOM 334 CD2 TYR A 21 5.931 -4.015 2.738 1.00 0.45 C ATOM 335 CE1 TYR A 21 7.759 -3.047 0.840 1.00 0.50 C ATOM 336 CE2 TYR A 21 7.231 -4.548 2.673 1.00 0.56 C ATOM 337 CZ TYR A 21 8.131 -4.093 1.695 1.00 0.58 C ATOM 338 OH TYR A 21 9.373 -4.644 1.605 1.00 0.76 O ATOM 0 H TYR A 21 4.129 -0.596 -0.243 1.00 0.26 H new ATOM 0 HA TYR A 21 3.031 -3.246 0.363 1.00 0.26 H new ATOM 0 HB2 TYR A 21 4.240 -1.405 2.423 1.00 0.28 H new ATOM 0 HB3 TYR A 21 3.581 -3.009 2.675 1.00 0.28 H new ATOM 0 HD1 TYR A 21 6.284 -1.526 0.450 1.00 0.40 H new ATOM 0 HD2 TYR A 21 5.229 -4.396 3.465 1.00 0.45 H new ATOM 0 HE1 TYR A 21 8.433 -2.716 0.064 1.00 0.50 H new ATOM 0 HE2 TYR A 21 7.538 -5.308 3.376 1.00 0.56 H new ATOM 0 HH TYR A 21 9.464 -5.356 2.272 1.00 0.76 H new ATOM 348 N PHE A 22 1.156 -2.041 1.824 1.00 0.24 N ATOM 349 CA PHE A 22 -0.137 -1.491 2.197 1.00 0.24 C ATOM 350 C PHE A 22 -0.594 -2.204 3.465 1.00 0.23 C ATOM 351 O PHE A 22 -0.261 -3.373 3.663 1.00 0.24 O ATOM 352 CB PHE A 22 -1.166 -1.642 1.060 1.00 0.25 C ATOM 353 CG PHE A 22 -1.698 -3.042 0.790 1.00 0.22 C ATOM 354 CD1 PHE A 22 -0.846 -4.051 0.302 1.00 0.22 C ATOM 355 CD2 PHE A 22 -3.065 -3.326 0.985 1.00 0.33 C ATOM 356 CE1 PHE A 22 -1.346 -5.339 0.040 1.00 0.22 C ATOM 357 CE2 PHE A 22 -3.567 -4.611 0.714 1.00 0.32 C ATOM 358 CZ PHE A 22 -2.708 -5.619 0.242 1.00 0.22 C ATOM 0 H PHE A 22 1.333 -2.955 2.242 1.00 0.24 H new ATOM 0 HA PHE A 22 -0.048 -0.420 2.382 1.00 0.24 H new ATOM 0 HB2 PHE A 22 -2.014 -0.995 1.283 1.00 0.25 H new ATOM 0 HB3 PHE A 22 -0.713 -1.269 0.141 1.00 0.25 H new ATOM 0 HD1 PHE A 22 0.198 -3.835 0.128 1.00 0.22 H new ATOM 0 HD2 PHE A 22 -3.729 -2.554 1.344 1.00 0.33 H new ATOM 0 HE1 PHE A 22 -0.683 -6.113 -0.317 1.00 0.22 H new ATOM 0 HE2 PHE A 22 -4.614 -4.824 0.869 1.00 0.32 H new ATOM 0 HZ PHE A 22 -3.094 -6.606 0.035 1.00 0.22 H new ATOM 368 N TYR A 23 -1.340 -1.515 4.330 1.00 0.24 N ATOM 369 CA TYR A 23 -2.068 -2.191 5.387 1.00 0.23 C ATOM 370 C TYR A 23 -3.220 -2.939 4.721 1.00 0.27 C ATOM 371 O TYR A 23 -4.059 -2.305 4.081 1.00 0.41 O ATOM 372 CB TYR A 23 -2.577 -1.184 6.429 1.00 0.26 C ATOM 373 CG TYR A 23 -3.069 -1.830 7.713 1.00 0.34 C ATOM 374 CD1 TYR A 23 -4.196 -2.672 7.693 1.00 0.63 C ATOM 375 CD2 TYR A 23 -2.396 -1.611 8.930 1.00 0.54 C ATOM 376 CE1 TYR A 23 -4.601 -3.336 8.861 1.00 0.92 C ATOM 377 CE2 TYR A 23 -2.914 -2.140 10.128 1.00 0.59 C ATOM 378 CZ TYR A 23 -4.049 -2.966 10.093 1.00 0.65 C ATOM 379 OH TYR A 23 -4.748 -3.255 11.230 1.00 0.72 O ATOM 0 H TYR A 23 -1.451 -0.501 4.315 1.00 0.24 H new ATOM 0 HA TYR A 23 -1.424 -2.888 5.924 1.00 0.23 H new ATOM 0 HB2 TYR A 23 -1.775 -0.486 6.668 1.00 0.26 H new ATOM 0 HB3 TYR A 23 -3.388 -0.601 5.992 1.00 0.26 H new ATOM 0 HD1 TYR A 23 -4.751 -2.808 6.776 1.00 0.63 H new ATOM 0 HD2 TYR A 23 -1.481 -1.037 8.945 1.00 0.54 H new ATOM 0 HE1 TYR A 23 -5.334 -4.128 8.810 1.00 0.92 H new ATOM 0 HE2 TYR A 23 -2.440 -1.911 11.071 1.00 0.59 H new ATOM 0 HH TYR A 23 -4.246 -2.942 12.011 1.00 0.72 H new ATOM 389 N ASN A 24 -3.282 -4.264 4.875 1.00 0.25 N ATOM 390 CA ASN A 24 -4.415 -5.041 4.378 1.00 0.33 C ATOM 391 C ASN A 24 -5.374 -5.325 5.518 1.00 0.35 C ATOM 392 O ASN A 24 -5.174 -6.285 6.260 1.00 0.44 O ATOM 393 CB ASN A 24 -3.952 -6.360 3.759 1.00 0.41 C ATOM 394 CG ASN A 24 -5.080 -7.154 3.112 1.00 0.52 C ATOM 395 OD1 ASN A 24 -6.228 -6.722 3.093 1.00 0.55 O ATOM 396 ND2 ASN A 24 -4.761 -8.313 2.546 1.00 0.62 N ATOM 0 H ASN A 24 -2.562 -4.818 5.339 1.00 0.25 H new ATOM 0 HA ASN A 24 -4.917 -4.458 3.605 1.00 0.33 H new ATOM 0 HB2 ASN A 24 -3.188 -6.153 3.010 1.00 0.41 H new ATOM 0 HB3 ASN A 24 -3.484 -6.971 4.531 1.00 0.41 H new ATOM 0 HD21 ASN A 24 -5.479 -8.868 2.080 1.00 0.62 H new ATOM 0 HD22 ASN A 24 -3.798 -8.648 2.577 1.00 0.62 H new ATOM 403 N ALA A 25 -6.456 -4.551 5.634 1.00 0.33 N ATOM 404 CA ALA A 25 -7.519 -4.844 6.577 1.00 0.37 C ATOM 405 C ALA A 25 -8.091 -6.254 6.430 1.00 0.45 C ATOM 406 O ALA A 25 -8.720 -6.738 7.365 1.00 0.51 O ATOM 407 CB ALA A 25 -8.630 -3.818 6.402 1.00 0.40 C ATOM 0 H ALA A 25 -6.612 -3.711 5.077 1.00 0.33 H new ATOM 0 HA ALA A 25 -7.088 -4.790 7.577 1.00 0.37 H new ATOM 0 HB1 ALA A 25 -9.435 -4.029 7.106 1.00 0.40 H new ATOM 0 HB2 ALA A 25 -8.236 -2.819 6.590 1.00 0.40 H new ATOM 0 HB3 ALA A 25 -9.016 -3.870 5.384 1.00 0.40 H new ATOM 413 N LYS A 26 -7.892 -6.920 5.284 1.00 0.51 N ATOM 414 CA LYS A 26 -8.434 -8.259 5.097 1.00 0.64 C ATOM 415 C LYS A 26 -7.480 -9.329 5.650 1.00 0.73 C ATOM 416 O LYS A 26 -7.820 -10.508 5.623 1.00 1.01 O ATOM 417 CB LYS A 26 -8.808 -8.480 3.620 1.00 0.88 C ATOM 418 CG LYS A 26 -10.058 -9.364 3.476 1.00 1.17 C ATOM 419 CD LYS A 26 -11.348 -8.627 3.891 1.00 3.12 C ATOM 420 CE LYS A 26 -12.319 -8.393 2.724 1.00 3.90 C ATOM 421 NZ LYS A 26 -11.759 -7.496 1.691 1.00 4.81 N ATOM 0 H LYS A 26 -7.368 -6.555 4.489 1.00 0.51 H new ATOM 0 HA LYS A 26 -9.353 -8.356 5.674 1.00 0.64 H new ATOM 0 HB2 LYS A 26 -8.986 -7.517 3.142 1.00 0.88 H new ATOM 0 HB3 LYS A 26 -7.971 -8.945 3.098 1.00 0.88 H new ATOM 0 HG2 LYS A 26 -10.149 -9.695 2.442 1.00 1.17 H new ATOM 0 HG3 LYS A 26 -9.940 -10.258 4.088 1.00 1.17 H new ATOM 0 HD2 LYS A 26 -11.854 -9.204 4.665 1.00 3.12 H new ATOM 0 HD3 LYS A 26 -11.083 -7.666 4.332 1.00 3.12 H new ATOM 0 HE2 LYS A 26 -12.573 -9.351 2.270 1.00 3.90 H new ATOM 0 HE3 LYS A 26 -13.246 -7.966 3.107 1.00 3.90 H new ATOM 0 HZ1 LYS A 26 -12.453 -7.371 0.927 1.00 4.81 H new ATOM 0 HZ2 LYS A 26 -11.541 -6.572 2.115 1.00 4.81 H new ATOM 0 HZ3 LYS A 26 -10.889 -7.913 1.304 1.00 4.81 H new ATOM 435 N ALA A 27 -6.301 -8.928 6.146 1.00 0.68 N ATOM 436 CA ALA A 27 -5.323 -9.812 6.774 1.00 0.81 C ATOM 437 C ALA A 27 -4.997 -9.355 8.200 1.00 0.81 C ATOM 438 O ALA A 27 -4.868 -10.179 9.099 1.00 1.12 O ATOM 439 CB ALA A 27 -4.060 -9.838 5.918 1.00 0.90 C ATOM 0 H ALA A 27 -5.998 -7.954 6.118 1.00 0.68 H new ATOM 0 HA ALA A 27 -5.743 -10.816 6.843 1.00 0.81 H new ATOM 0 HB1 ALA A 27 -3.322 -10.496 6.378 1.00 0.90 H new ATOM 0 HB2 ALA A 27 -4.303 -10.206 4.921 1.00 0.90 H new ATOM 0 HB3 ALA A 27 -3.651 -8.831 5.842 1.00 0.90 H new ATOM 445 N GLY A 28 -4.853 -8.042 8.399 1.00 0.67 N ATOM 446 CA GLY A 28 -4.550 -7.430 9.684 1.00 0.82 C ATOM 447 C GLY A 28 -3.046 -7.224 9.872 1.00 0.92 C ATOM 448 O GLY A 28 -2.545 -7.369 10.984 1.00 1.95 O ATOM 0 H GLY A 28 -4.948 -7.361 7.646 1.00 0.67 H new ATOM 0 HA2 GLY A 28 -5.061 -6.470 9.759 1.00 0.82 H new ATOM 0 HA3 GLY A 28 -4.934 -8.060 10.487 1.00 0.82 H new ATOM 452 N LEU A 29 -2.324 -6.863 8.805 1.00 0.41 N ATOM 453 CA LEU A 29 -0.898 -6.560 8.859 1.00 0.37 C ATOM 454 C LEU A 29 -0.482 -5.778 7.610 1.00 0.35 C ATOM 455 O LEU A 29 -1.315 -5.528 6.731 1.00 0.56 O ATOM 456 CB LEU A 29 -0.064 -7.839 9.050 1.00 0.65 C ATOM 457 CG LEU A 29 -0.256 -8.882 7.933 1.00 1.93 C ATOM 458 CD1 LEU A 29 1.103 -9.383 7.436 1.00 2.74 C ATOM 459 CD2 LEU A 29 -1.073 -10.075 8.439 1.00 3.20 C ATOM 0 H LEU A 29 -2.723 -6.773 7.871 1.00 0.41 H new ATOM 0 HA LEU A 29 -0.703 -5.931 9.727 1.00 0.37 H new ATOM 0 HB2 LEU A 29 0.991 -7.569 9.104 1.00 0.65 H new ATOM 0 HB3 LEU A 29 -0.326 -8.292 10.006 1.00 0.65 H new ATOM 0 HG LEU A 29 -0.792 -8.402 7.114 1.00 1.93 H new ATOM 0 HD11 LEU A 29 0.953 -10.120 6.647 1.00 2.74 H new ATOM 0 HD12 LEU A 29 1.679 -8.544 7.045 1.00 2.74 H new ATOM 0 HD13 LEU A 29 1.646 -9.842 8.262 1.00 2.74 H new ATOM 0 HD21 LEU A 29 -1.196 -10.799 7.634 1.00 3.20 H new ATOM 0 HD22 LEU A 29 -0.552 -10.545 9.273 1.00 3.20 H new ATOM 0 HD23 LEU A 29 -2.053 -9.731 8.771 1.00 3.20 H new ATOM 471 N CYS A 30 0.799 -5.392 7.547 1.00 0.26 N ATOM 472 CA CYS A 30 1.353 -4.639 6.432 1.00 0.25 C ATOM 473 C CYS A 30 1.921 -5.634 5.424 1.00 0.27 C ATOM 474 O CYS A 30 2.743 -6.469 5.794 1.00 0.35 O ATOM 475 CB CYS A 30 2.438 -3.716 6.981 1.00 0.36 C ATOM 476 SG CYS A 30 1.835 -2.437 8.115 1.00 0.52 S ATOM 0 H CYS A 30 1.479 -5.599 8.278 1.00 0.26 H new ATOM 0 HA CYS A 30 0.598 -4.032 5.932 1.00 0.25 H new ATOM 0 HB2 CYS A 30 3.183 -4.320 7.498 1.00 0.36 H new ATOM 0 HB3 CYS A 30 2.944 -3.233 6.145 1.00 0.36 H new ATOM 481 N GLN A 31 1.456 -5.579 4.175 1.00 0.28 N ATOM 482 CA GLN A 31 1.709 -6.598 3.160 1.00 0.34 C ATOM 483 C GLN A 31 2.186 -5.921 1.890 1.00 0.29 C ATOM 484 O GLN A 31 1.989 -4.721 1.730 1.00 0.29 O ATOM 485 CB GLN A 31 0.439 -7.405 2.846 1.00 0.48 C ATOM 486 CG GLN A 31 0.242 -8.587 3.799 1.00 0.64 C ATOM 487 CD GLN A 31 -0.715 -9.608 3.194 1.00 0.99 C ATOM 488 OE1 GLN A 31 -0.315 -10.427 2.377 1.00 2.22 O ATOM 489 NE2 GLN A 31 -1.989 -9.573 3.571 1.00 1.80 N ATOM 0 H GLN A 31 0.881 -4.808 3.836 1.00 0.28 H new ATOM 0 HA GLN A 31 2.466 -7.282 3.543 1.00 0.34 H new ATOM 0 HB2 GLN A 31 -0.428 -6.748 2.904 1.00 0.48 H new ATOM 0 HB3 GLN A 31 0.491 -7.774 1.822 1.00 0.48 H new ATOM 0 HG2 GLN A 31 1.203 -9.059 4.006 1.00 0.64 H new ATOM 0 HG3 GLN A 31 -0.151 -8.232 4.752 1.00 0.64 H new ATOM 0 HE21 GLN A 31 -2.300 -8.882 4.253 1.00 1.80 H new ATOM 0 HE22 GLN A 31 -2.656 -10.237 3.178 1.00 1.80 H new ATOM 498 N THR A 32 2.800 -6.709 1.006 1.00 0.39 N ATOM 499 CA THR A 32 3.438 -6.246 -0.217 1.00 0.33 C ATOM 500 C THR A 32 2.458 -6.300 -1.395 1.00 0.32 C ATOM 501 O THR A 32 1.482 -7.047 -1.346 1.00 0.39 O ATOM 502 CB THR A 32 4.701 -7.079 -0.497 1.00 0.34 C ATOM 503 OG1 THR A 32 4.385 -8.384 -0.936 1.00 0.48 O ATOM 504 CG2 THR A 32 5.592 -7.198 0.742 1.00 0.51 C ATOM 0 H THR A 32 2.866 -7.719 1.130 1.00 0.39 H new ATOM 0 HA THR A 32 3.737 -5.205 -0.089 1.00 0.33 H new ATOM 0 HB THR A 32 5.236 -6.547 -1.284 1.00 0.34 H new ATOM 0 HG1 THR A 32 5.212 -8.882 -1.105 1.00 0.48 H new ATOM 0 HG21 THR A 32 6.472 -7.794 0.501 1.00 0.51 H new ATOM 0 HG22 THR A 32 5.903 -6.204 1.063 1.00 0.51 H new ATOM 0 HG23 THR A 32 5.036 -7.681 1.545 1.00 0.51 H new ATOM 512 N PHE A 33 2.721 -5.537 -2.460 1.00 0.28 N ATOM 513 CA PHE A 33 2.046 -5.641 -3.746 1.00 0.27 C ATOM 514 C PHE A 33 2.923 -4.974 -4.808 1.00 0.21 C ATOM 515 O PHE A 33 3.857 -4.249 -4.465 1.00 0.21 O ATOM 516 CB PHE A 33 0.638 -5.021 -3.689 1.00 0.33 C ATOM 517 CG PHE A 33 0.568 -3.502 -3.701 1.00 0.29 C ATOM 518 CD1 PHE A 33 1.043 -2.753 -2.609 1.00 0.29 C ATOM 519 CD2 PHE A 33 -0.071 -2.839 -4.768 1.00 0.32 C ATOM 520 CE1 PHE A 33 0.859 -1.359 -2.576 1.00 0.30 C ATOM 521 CE2 PHE A 33 -0.253 -1.447 -4.735 1.00 0.31 C ATOM 522 CZ PHE A 33 0.205 -0.706 -3.634 1.00 0.30 C ATOM 0 H PHE A 33 3.434 -4.808 -2.445 1.00 0.28 H new ATOM 0 HA PHE A 33 1.905 -6.690 -4.007 1.00 0.27 H new ATOM 0 HB2 PHE A 33 0.065 -5.396 -4.537 1.00 0.33 H new ATOM 0 HB3 PHE A 33 0.143 -5.379 -2.786 1.00 0.33 H new ATOM 0 HD1 PHE A 33 1.550 -3.249 -1.795 1.00 0.29 H new ATOM 0 HD2 PHE A 33 -0.423 -3.406 -5.617 1.00 0.32 H new ATOM 0 HE1 PHE A 33 1.222 -0.788 -1.734 1.00 0.30 H new ATOM 0 HE2 PHE A 33 -0.745 -0.947 -5.556 1.00 0.31 H new ATOM 0 HZ PHE A 33 0.055 0.363 -3.601 1.00 0.30 H new ATOM 532 N VAL A 34 2.635 -5.218 -6.091 1.00 0.25 N ATOM 533 CA VAL A 34 3.224 -4.446 -7.174 1.00 0.24 C ATOM 534 C VAL A 34 2.374 -3.195 -7.339 1.00 0.23 C ATOM 535 O VAL A 34 1.161 -3.303 -7.478 1.00 0.31 O ATOM 536 CB VAL A 34 3.234 -5.235 -8.493 1.00 0.33 C ATOM 537 CG1 VAL A 34 3.819 -4.358 -9.616 1.00 0.40 C ATOM 538 CG2 VAL A 34 4.068 -6.515 -8.367 1.00 0.38 C ATOM 0 H VAL A 34 1.994 -5.949 -6.399 1.00 0.25 H new ATOM 0 HA VAL A 34 4.260 -4.206 -6.934 1.00 0.24 H new ATOM 0 HB VAL A 34 2.207 -5.512 -8.730 1.00 0.33 H new ATOM 0 HG11 VAL A 34 3.825 -4.919 -10.550 1.00 0.40 H new ATOM 0 HG12 VAL A 34 3.208 -3.463 -9.734 1.00 0.40 H new ATOM 0 HG13 VAL A 34 4.838 -4.070 -9.359 1.00 0.40 H new ATOM 0 HG21 VAL A 34 4.056 -7.052 -9.316 1.00 0.38 H new ATOM 0 HG22 VAL A 34 5.095 -6.256 -8.109 1.00 0.38 H new ATOM 0 HG23 VAL A 34 3.647 -7.148 -7.586 1.00 0.38 H new ATOM 548 N TYR A 35 3.014 -2.032 -7.351 1.00 0.24 N ATOM 549 CA TYR A 35 2.409 -0.745 -7.606 1.00 0.24 C ATOM 550 C TYR A 35 2.956 -0.232 -8.939 1.00 0.26 C ATOM 551 O TYR A 35 4.094 -0.525 -9.286 1.00 0.32 O ATOM 552 CB TYR A 35 2.773 0.175 -6.441 1.00 0.25 C ATOM 553 CG TYR A 35 2.367 1.617 -6.617 1.00 0.28 C ATOM 554 CD1 TYR A 35 1.003 1.947 -6.700 1.00 0.34 C ATOM 555 CD2 TYR A 35 3.342 2.618 -6.755 1.00 0.32 C ATOM 556 CE1 TYR A 35 0.622 3.245 -7.070 1.00 0.40 C ATOM 557 CE2 TYR A 35 2.949 3.927 -7.083 1.00 0.37 C ATOM 558 CZ TYR A 35 1.606 4.195 -7.357 1.00 0.39 C ATOM 559 OH TYR A 35 1.269 5.346 -7.981 1.00 0.52 O ATOM 0 H TYR A 35 4.016 -1.965 -7.174 1.00 0.24 H new ATOM 0 HA TYR A 35 1.323 -0.795 -7.678 1.00 0.24 H new ATOM 0 HB2 TYR A 35 2.307 -0.210 -5.534 1.00 0.25 H new ATOM 0 HB3 TYR A 35 3.851 0.133 -6.288 1.00 0.25 H new ATOM 0 HD1 TYR A 35 0.251 1.204 -6.480 1.00 0.34 H new ATOM 0 HD2 TYR A 35 4.386 2.384 -6.610 1.00 0.32 H new ATOM 0 HE1 TYR A 35 -0.424 3.508 -7.133 1.00 0.40 H new ATOM 0 HE2 TYR A 35 3.681 4.720 -7.123 1.00 0.37 H new ATOM 0 HH TYR A 35 0.458 5.204 -8.513 1.00 0.52 H new ATOM 569 N GLY A 36 2.152 0.507 -9.702 1.00 0.28 N ATOM 570 CA GLY A 36 2.520 0.989 -11.021 1.00 0.36 C ATOM 571 C GLY A 36 3.541 2.115 -10.920 1.00 0.38 C ATOM 572 O GLY A 36 4.710 1.927 -11.245 1.00 0.65 O ATOM 0 H GLY A 36 1.215 0.788 -9.412 1.00 0.28 H new ATOM 0 HA2 GLY A 36 2.932 0.170 -11.610 1.00 0.36 H new ATOM 0 HA3 GLY A 36 1.632 1.343 -11.545 1.00 0.36 H new ATOM 576 N GLY A 37 3.100 3.303 -10.493 1.00 0.42 N ATOM 577 CA GLY A 37 3.973 4.467 -10.420 1.00 0.56 C ATOM 578 C GLY A 37 3.190 5.768 -10.267 1.00 0.83 C ATOM 579 O GLY A 37 3.551 6.607 -9.444 1.00 1.86 O ATOM 0 H GLY A 37 2.141 3.478 -10.193 1.00 0.42 H new ATOM 0 HA2 GLY A 37 4.655 4.355 -9.577 1.00 0.56 H new ATOM 0 HA3 GLY A 37 4.585 4.517 -11.321 1.00 0.56 H new ATOM 583 N CYS A 38 2.130 5.938 -11.065 1.00 0.70 N ATOM 584 CA CYS A 38 1.245 7.099 -11.009 1.00 0.71 C ATOM 585 C CYS A 38 -0.063 6.750 -10.308 1.00 0.70 C ATOM 586 O CYS A 38 -0.362 5.579 -10.067 1.00 0.64 O ATOM 587 CB CYS A 38 0.945 7.642 -12.408 1.00 0.92 C ATOM 588 SG CYS A 38 -0.060 6.589 -13.485 1.00 1.52 S ATOM 0 H CYS A 38 1.862 5.260 -11.778 1.00 0.70 H new ATOM 0 HA CYS A 38 1.763 7.871 -10.440 1.00 0.71 H new ATOM 0 HB2 CYS A 38 0.439 8.601 -12.300 1.00 0.92 H new ATOM 0 HB3 CYS A 38 1.893 7.836 -12.909 1.00 0.92 H new ATOM 593 N ARG A 39 -0.847 7.777 -9.963 1.00 0.93 N ATOM 594 CA ARG A 39 -2.162 7.641 -9.341 1.00 1.07 C ATOM 595 C ARG A 39 -2.082 6.882 -8.005 1.00 0.87 C ATOM 596 O ARG A 39 -2.985 6.100 -7.683 1.00 0.88 O ATOM 597 CB ARG A 39 -3.145 6.987 -10.334 1.00 1.25 C ATOM 598 CG ARG A 39 -3.337 7.811 -11.620 1.00 1.57 C ATOM 599 CD ARG A 39 -4.513 8.792 -11.507 1.00 2.43 C ATOM 600 NE ARG A 39 -5.820 8.106 -11.555 1.00 3.58 N ATOM 601 CZ ARG A 39 -6.410 7.626 -12.665 1.00 4.41 C ATOM 602 NH1 ARG A 39 -5.810 7.761 -13.852 1.00 4.41 N ATOM 603 NH2 ARG A 39 -7.594 7.005 -12.581 1.00 5.73 N ATOM 0 H ARG A 39 -0.575 8.748 -10.114 1.00 0.93 H new ATOM 0 HA ARG A 39 -2.541 8.634 -9.099 1.00 1.07 H new ATOM 0 HB2 ARG A 39 -2.781 5.994 -10.596 1.00 1.25 H new ATOM 0 HB3 ARG A 39 -4.111 6.854 -9.847 1.00 1.25 H new ATOM 0 HG2 ARG A 39 -2.423 8.365 -11.835 1.00 1.57 H new ATOM 0 HG3 ARG A 39 -3.507 7.137 -12.460 1.00 1.57 H new ATOM 0 HD2 ARG A 39 -4.431 9.348 -10.573 1.00 2.43 H new ATOM 0 HD3 ARG A 39 -4.456 9.519 -12.317 1.00 2.43 H new ATOM 0 HE ARG A 39 -6.317 7.986 -10.673 1.00 3.58 H new ATOM 0 HH11 ARG A 39 -4.905 8.228 -13.916 1.00 4.41 H new ATOM 0 HH12 ARG A 39 -6.257 7.397 -14.694 1.00 4.41 H new ATOM 0 HH21 ARG A 39 -8.049 6.896 -11.675 1.00 5.73 H new ATOM 0 HH22 ARG A 39 -8.040 6.642 -13.423 1.00 5.73 H new ATOM 617 N ALA A 40 -1.018 7.134 -7.230 1.00 0.77 N ATOM 618 CA ALA A 40 -0.789 6.520 -5.925 1.00 0.59 C ATOM 619 C ALA A 40 -1.925 6.854 -4.951 1.00 0.60 C ATOM 620 O ALA A 40 -2.619 7.855 -5.128 1.00 0.98 O ATOM 621 CB ALA A 40 0.546 6.982 -5.337 1.00 0.65 C ATOM 0 H ALA A 40 -0.281 7.784 -7.503 1.00 0.77 H new ATOM 0 HA ALA A 40 -0.760 5.440 -6.070 1.00 0.59 H new ATOM 0 HB1 ALA A 40 0.697 6.513 -4.365 1.00 0.65 H new ATOM 0 HB2 ALA A 40 1.357 6.697 -6.007 1.00 0.65 H new ATOM 0 HB3 ALA A 40 0.536 8.066 -5.219 1.00 0.65 H new ATOM 627 N LYS A 41 -2.116 6.007 -3.935 1.00 0.43 N ATOM 628 CA LYS A 41 -3.043 6.239 -2.829 1.00 0.46 C ATOM 629 C LYS A 41 -2.272 6.466 -1.533 1.00 0.38 C ATOM 630 O LYS A 41 -1.042 6.456 -1.526 1.00 0.40 O ATOM 631 CB LYS A 41 -4.018 5.057 -2.702 1.00 0.57 C ATOM 632 CG LYS A 41 -5.317 5.328 -3.446 1.00 1.20 C ATOM 633 CD LYS A 41 -5.103 5.011 -4.915 1.00 1.15 C ATOM 634 CE LYS A 41 -5.947 5.947 -5.773 1.00 1.44 C ATOM 635 NZ LYS A 41 -5.641 5.770 -7.202 1.00 2.63 N ATOM 0 H LYS A 41 -1.617 5.121 -3.859 1.00 0.43 H new ATOM 0 HA LYS A 41 -3.626 7.137 -3.032 1.00 0.46 H new ATOM 0 HB2 LYS A 41 -3.552 4.154 -3.097 1.00 0.57 H new ATOM 0 HB3 LYS A 41 -4.232 4.871 -1.649 1.00 0.57 H new ATOM 0 HG2 LYS A 41 -6.122 4.716 -3.039 1.00 1.20 H new ATOM 0 HG3 LYS A 41 -5.615 6.369 -3.322 1.00 1.20 H new ATOM 0 HD2 LYS A 41 -4.049 5.120 -5.170 1.00 1.15 H new ATOM 0 HD3 LYS A 41 -5.374 3.975 -5.116 1.00 1.15 H new ATOM 0 HE2 LYS A 41 -7.005 5.753 -5.597 1.00 1.44 H new ATOM 0 HE3 LYS A 41 -5.760 6.981 -5.482 1.00 1.44 H new ATOM 0 HZ1 LYS A 41 -6.403 6.187 -7.774 1.00 2.63 H new ATOM 0 HZ2 LYS A 41 -4.742 6.242 -7.426 1.00 2.63 H new ATOM 0 HZ3 LYS A 41 -5.562 4.756 -7.417 1.00 2.63 H new ATOM 649 N ARG A 42 -3.006 6.680 -0.438 1.00 0.40 N ATOM 650 CA ARG A 42 -2.397 6.927 0.863 1.00 0.40 C ATOM 651 C ARG A 42 -1.858 5.624 1.447 1.00 0.41 C ATOM 652 O ARG A 42 -0.768 5.608 2.016 1.00 0.46 O ATOM 653 CB ARG A 42 -3.370 7.626 1.826 1.00 0.56 C ATOM 654 CG ARG A 42 -3.523 9.119 1.519 1.00 0.85 C ATOM 655 CD ARG A 42 -3.898 9.890 2.796 1.00 1.50 C ATOM 656 NE ARG A 42 -5.121 10.680 2.631 1.00 2.10 N ATOM 657 CZ ARG A 42 -6.374 10.233 2.803 1.00 2.60 C ATOM 658 NH1 ARG A 42 -6.579 8.922 2.931 1.00 3.21 N ATOM 659 NH2 ARG A 42 -7.405 11.084 2.847 1.00 3.94 N ATOM 0 H ARG A 42 -4.026 6.686 -0.431 1.00 0.40 H new ATOM 0 HA ARG A 42 -1.559 7.610 0.723 1.00 0.40 H new ATOM 0 HB2 ARG A 42 -4.346 7.144 1.766 1.00 0.56 H new ATOM 0 HB3 ARG A 42 -3.016 7.503 2.849 1.00 0.56 H new ATOM 0 HG2 ARG A 42 -2.592 9.511 1.110 1.00 0.85 H new ATOM 0 HG3 ARG A 42 -4.291 9.264 0.759 1.00 0.85 H new ATOM 0 HD2 ARG A 42 -4.032 9.185 3.617 1.00 1.50 H new ATOM 0 HD3 ARG A 42 -3.076 10.550 3.073 1.00 1.50 H new ATOM 0 HE ARG A 42 -5.010 11.657 2.361 1.00 2.10 H new ATOM 0 HH11 ARG A 42 -5.790 8.277 2.897 1.00 3.21 H new ATOM 0 HH12 ARG A 42 -7.525 8.564 3.063 1.00 3.21 H new ATOM 0 HH21 ARG A 42 -7.243 12.086 2.749 1.00 3.94 H new ATOM 0 HH22 ARG A 42 -8.353 10.731 2.978 1.00 3.94 H new ATOM 673 N ASN A 43 -2.599 4.525 1.295 1.00 0.46 N ATOM 674 CA ASN A 43 -2.188 3.210 1.773 1.00 0.55 C ATOM 675 C ASN A 43 -1.101 2.597 0.880 1.00 0.51 C ATOM 676 O ASN A 43 -1.304 1.543 0.279 1.00 0.65 O ATOM 677 CB ASN A 43 -3.442 2.336 1.845 1.00 0.70 C ATOM 678 CG ASN A 43 -3.241 1.048 2.638 1.00 0.99 C ATOM 679 OD1 ASN A 43 -2.323 0.950 3.446 1.00 1.92 O ATOM 680 ND2 ASN A 43 -4.091 0.043 2.452 1.00 0.44 N ATOM 0 H ASN A 43 -3.508 4.526 0.833 1.00 0.46 H new ATOM 0 HA ASN A 43 -1.737 3.289 2.762 1.00 0.55 H new ATOM 0 HB2 ASN A 43 -4.250 2.910 2.298 1.00 0.70 H new ATOM 0 HB3 ASN A 43 -3.759 2.085 0.833 1.00 0.70 H new ATOM 0 HD21 ASN A 43 -3.984 -0.821 2.984 1.00 0.44 H new ATOM 0 HD22 ASN A 43 -4.851 0.136 1.778 1.00 0.44 H new ATOM 687 N ASN A 44 0.046 3.277 0.780 1.00 0.39 N ATOM 688 CA ASN A 44 1.161 2.949 -0.104 1.00 0.35 C ATOM 689 C ASN A 44 2.466 3.198 0.657 1.00 0.35 C ATOM 690 O ASN A 44 2.945 4.330 0.700 1.00 0.55 O ATOM 691 CB ASN A 44 1.065 3.813 -1.375 1.00 0.42 C ATOM 692 CG ASN A 44 2.173 3.534 -2.397 1.00 1.45 C ATOM 693 OD1 ASN A 44 3.362 3.581 -2.093 1.00 3.16 O ATOM 694 ND2 ASN A 44 1.815 3.269 -3.651 1.00 0.89 N ATOM 0 H ASN A 44 0.227 4.109 1.341 1.00 0.39 H new ATOM 0 HA ASN A 44 1.132 1.903 -0.410 1.00 0.35 H new ATOM 0 HB2 ASN A 44 0.097 3.643 -1.847 1.00 0.42 H new ATOM 0 HB3 ASN A 44 1.101 4.865 -1.092 1.00 0.42 H new ATOM 0 HD21 ASN A 44 2.528 3.105 -4.361 1.00 0.89 H new ATOM 0 HD22 ASN A 44 0.827 3.230 -3.902 1.00 0.89 H new ATOM 701 N PHE A 45 3.029 2.157 1.276 1.00 0.26 N ATOM 702 CA PHE A 45 4.232 2.247 2.094 1.00 0.30 C ATOM 703 C PHE A 45 5.382 1.500 1.428 1.00 0.38 C ATOM 704 O PHE A 45 5.164 0.744 0.483 1.00 0.51 O ATOM 705 CB PHE A 45 3.933 1.664 3.474 1.00 0.33 C ATOM 706 CG PHE A 45 2.658 2.217 4.066 1.00 0.30 C ATOM 707 CD1 PHE A 45 2.588 3.580 4.397 1.00 0.28 C ATOM 708 CD2 PHE A 45 1.516 1.404 4.194 1.00 0.39 C ATOM 709 CE1 PHE A 45 1.384 4.123 4.864 1.00 0.30 C ATOM 710 CE2 PHE A 45 0.356 1.922 4.792 1.00 0.39 C ATOM 711 CZ PHE A 45 0.283 3.287 5.108 1.00 0.29 C ATOM 0 H PHE A 45 2.651 1.211 1.219 1.00 0.26 H new ATOM 0 HA PHE A 45 4.530 3.290 2.200 1.00 0.30 H new ATOM 0 HB2 PHE A 45 3.855 0.579 3.399 1.00 0.33 H new ATOM 0 HB3 PHE A 45 4.765 1.878 4.145 1.00 0.33 H new ATOM 0 HD1 PHE A 45 3.460 4.208 4.292 1.00 0.28 H new ATOM 0 HD2 PHE A 45 1.532 0.386 3.834 1.00 0.39 H new ATOM 0 HE1 PHE A 45 1.303 5.186 5.037 1.00 0.30 H new ATOM 0 HE2 PHE A 45 -0.478 1.271 5.008 1.00 0.39 H new ATOM 0 HZ PHE A 45 -0.620 3.694 5.539 1.00 0.29 H new ATOM 721 N LYS A 46 6.608 1.709 1.916 1.00 0.38 N ATOM 722 CA LYS A 46 7.818 1.093 1.377 1.00 0.49 C ATOM 723 C LYS A 46 8.344 -0.018 2.278 1.00 0.45 C ATOM 724 O LYS A 46 9.278 -0.726 1.911 1.00 0.53 O ATOM 725 CB LYS A 46 8.904 2.156 1.228 1.00 0.57 C ATOM 726 CG LYS A 46 8.352 3.386 0.509 1.00 1.33 C ATOM 727 CD LYS A 46 9.446 3.964 -0.397 1.00 1.51 C ATOM 728 CE LYS A 46 9.071 5.350 -0.944 1.00 2.78 C ATOM 729 NZ LYS A 46 10.209 6.292 -0.870 1.00 3.36 N ATOM 0 H LYS A 46 6.788 2.322 2.711 1.00 0.38 H new ATOM 0 HA LYS A 46 7.563 0.657 0.411 1.00 0.49 H new ATOM 0 HB2 LYS A 46 9.281 2.440 2.211 1.00 0.57 H new ATOM 0 HB3 LYS A 46 9.746 1.748 0.669 1.00 0.57 H new ATOM 0 HG2 LYS A 46 7.477 3.116 -0.082 1.00 1.33 H new ATOM 0 HG3 LYS A 46 8.029 4.133 1.234 1.00 1.33 H new ATOM 0 HD2 LYS A 46 10.379 4.036 0.162 1.00 1.51 H new ATOM 0 HD3 LYS A 46 9.625 3.283 -1.229 1.00 1.51 H new ATOM 0 HE2 LYS A 46 8.742 5.256 -1.979 1.00 2.78 H new ATOM 0 HE3 LYS A 46 8.230 5.750 -0.378 1.00 2.78 H new ATOM 0 HZ1 LYS A 46 9.919 7.217 -1.248 1.00 3.36 H new ATOM 0 HZ2 LYS A 46 10.506 6.400 0.121 1.00 3.36 H new ATOM 0 HZ3 LYS A 46 11.003 5.922 -1.431 1.00 3.36 H new ATOM 743 N SER A 47 7.771 -0.134 3.471 1.00 0.42 N ATOM 744 CA SER A 47 8.198 -1.089 4.471 1.00 0.38 C ATOM 745 C SER A 47 7.029 -1.388 5.406 1.00 0.37 C ATOM 746 O SER A 47 6.105 -0.578 5.540 1.00 0.39 O ATOM 747 CB SER A 47 9.395 -0.510 5.237 1.00 0.46 C ATOM 748 OG SER A 47 8.943 0.497 6.117 1.00 0.58 O ATOM 0 H SER A 47 6.985 0.444 3.769 1.00 0.42 H new ATOM 0 HA SER A 47 8.510 -2.023 4.004 1.00 0.38 H new ATOM 0 HB2 SER A 47 9.899 -1.298 5.796 1.00 0.46 H new ATOM 0 HB3 SER A 47 10.124 -0.098 4.539 1.00 0.46 H new ATOM 0 HG SER A 47 9.437 1.326 5.947 1.00 0.58 H new ATOM 754 N ALA A 48 7.083 -2.547 6.068 1.00 0.38 N ATOM 755 CA ALA A 48 6.158 -2.860 7.140 1.00 0.39 C ATOM 756 C ALA A 48 6.316 -1.867 8.287 1.00 0.33 C ATOM 757 O ALA A 48 5.314 -1.412 8.831 1.00 0.31 O ATOM 758 CB ALA A 48 6.330 -4.308 7.604 1.00 0.47 C ATOM 0 H ALA A 48 7.764 -3.281 5.873 1.00 0.38 H new ATOM 0 HA ALA A 48 5.140 -2.765 6.763 1.00 0.39 H new ATOM 0 HB1 ALA A 48 5.625 -4.518 8.408 1.00 0.47 H new ATOM 0 HB2 ALA A 48 6.140 -4.983 6.769 1.00 0.47 H new ATOM 0 HB3 ALA A 48 7.348 -4.456 7.965 1.00 0.47 H new ATOM 764 N GLU A 49 7.551 -1.509 8.651 1.00 0.40 N ATOM 765 CA GLU A 49 7.772 -0.560 9.727 1.00 0.45 C ATOM 766 C GLU A 49 7.110 0.788 9.422 1.00 0.34 C ATOM 767 O GLU A 49 6.405 1.311 10.276 1.00 0.35 O ATOM 768 CB GLU A 49 9.260 -0.453 10.091 1.00 0.77 C ATOM 769 CG GLU A 49 10.182 -0.051 8.936 1.00 1.70 C ATOM 770 CD GLU A 49 11.631 0.014 9.396 1.00 2.04 C ATOM 771 OE1 GLU A 49 11.877 0.758 10.372 1.00 1.93 O ATOM 772 OE2 GLU A 49 12.452 -0.696 8.779 1.00 3.23 O ATOM 0 H GLU A 49 8.402 -1.863 8.215 1.00 0.40 H new ATOM 0 HA GLU A 49 7.281 -0.937 10.624 1.00 0.45 H new ATOM 0 HB2 GLU A 49 9.370 0.275 10.894 1.00 0.77 H new ATOM 0 HB3 GLU A 49 9.592 -1.414 10.484 1.00 0.77 H new ATOM 0 HG2 GLU A 49 10.086 -0.770 8.122 1.00 1.70 H new ATOM 0 HG3 GLU A 49 9.877 0.919 8.543 1.00 1.70 H new ATOM 779 N ASP A 50 7.289 1.347 8.220 1.00 0.33 N ATOM 780 CA ASP A 50 6.723 2.653 7.867 1.00 0.34 C ATOM 781 C ASP A 50 5.201 2.577 7.819 1.00 0.27 C ATOM 782 O ASP A 50 4.500 3.465 8.318 1.00 0.36 O ATOM 783 CB ASP A 50 7.266 3.171 6.530 1.00 0.47 C ATOM 784 CG ASP A 50 8.720 3.609 6.625 1.00 1.84 C ATOM 785 OD1 ASP A 50 9.000 4.484 7.472 1.00 2.73 O ATOM 786 OD2 ASP A 50 9.515 3.049 5.835 1.00 3.09 O ATOM 0 H ASP A 50 7.826 0.911 7.470 1.00 0.33 H new ATOM 0 HA ASP A 50 7.025 3.358 8.642 1.00 0.34 H new ATOM 0 HB2 ASP A 50 7.173 2.389 5.776 1.00 0.47 H new ATOM 0 HB3 ASP A 50 6.658 4.011 6.195 1.00 0.47 H new ATOM 791 N CYS A 51 4.693 1.501 7.217 1.00 0.23 N ATOM 792 CA CYS A 51 3.274 1.183 7.262 1.00 0.21 C ATOM 793 C CYS A 51 2.743 1.220 8.695 1.00 0.26 C ATOM 794 O CYS A 51 1.790 1.940 8.977 1.00 0.32 O ATOM 795 CB CYS A 51 3.036 -0.172 6.602 1.00 0.26 C ATOM 796 SG CYS A 51 1.386 -0.859 6.851 1.00 0.45 S ATOM 0 H CYS A 51 5.253 0.832 6.689 1.00 0.23 H new ATOM 0 HA CYS A 51 2.720 1.940 6.706 1.00 0.21 H new ATOM 0 HB2 CYS A 51 3.215 -0.075 5.531 1.00 0.26 H new ATOM 0 HB3 CYS A 51 3.770 -0.880 6.985 1.00 0.26 H new ATOM 801 N MET A 52 3.377 0.493 9.615 1.00 0.34 N ATOM 802 CA MET A 52 2.992 0.494 11.026 1.00 0.48 C ATOM 803 C MET A 52 3.163 1.874 11.680 1.00 0.53 C ATOM 804 O MET A 52 2.297 2.309 12.436 1.00 0.65 O ATOM 805 CB MET A 52 3.737 -0.618 11.788 1.00 0.52 C ATOM 806 CG MET A 52 2.769 -1.695 12.302 1.00 1.16 C ATOM 807 SD MET A 52 3.506 -3.311 12.652 1.00 1.69 S ATOM 808 CE MET A 52 3.605 -3.985 10.982 1.00 2.41 C ATOM 0 H MET A 52 4.170 -0.112 9.404 1.00 0.34 H new ATOM 0 HA MET A 52 1.925 0.276 11.081 1.00 0.48 H new ATOM 0 HB2 MET A 52 4.478 -1.076 11.133 1.00 0.52 H new ATOM 0 HB3 MET A 52 4.279 -0.184 12.628 1.00 0.52 H new ATOM 0 HG2 MET A 52 2.296 -1.327 13.212 1.00 1.16 H new ATOM 0 HG3 MET A 52 1.978 -1.829 11.564 1.00 1.16 H new ATOM 0 HE1 MET A 52 4.040 -4.984 11.018 1.00 2.41 H new ATOM 0 HE2 MET A 52 2.605 -4.040 10.552 1.00 2.41 H new ATOM 0 HE3 MET A 52 4.230 -3.339 10.365 1.00 2.41 H new ATOM 818 N ARG A 53 4.251 2.590 11.393 1.00 0.53 N ATOM 819 CA ARG A 53 4.452 3.952 11.877 1.00 0.66 C ATOM 820 C ARG A 53 3.265 4.830 11.469 1.00 0.59 C ATOM 821 O ARG A 53 2.801 5.651 12.254 1.00 0.72 O ATOM 822 CB ARG A 53 5.768 4.525 11.329 1.00 0.81 C ATOM 823 CG ARG A 53 7.002 3.888 11.984 1.00 1.41 C ATOM 824 CD ARG A 53 8.242 3.974 11.072 1.00 2.37 C ATOM 825 NE ARG A 53 9.473 4.253 11.827 1.00 2.05 N ATOM 826 CZ ARG A 53 9.802 5.465 12.300 1.00 2.51 C ATOM 827 NH1 ARG A 53 8.972 6.495 12.103 1.00 3.32 N ATOM 828 NH2 ARG A 53 10.944 5.640 12.973 1.00 3.25 N ATOM 0 H ARG A 53 5.017 2.240 10.818 1.00 0.53 H new ATOM 0 HA ARG A 53 4.516 3.937 12.965 1.00 0.66 H new ATOM 0 HB2 ARG A 53 5.809 4.366 10.251 1.00 0.81 H new ATOM 0 HB3 ARG A 53 5.788 5.602 11.493 1.00 0.81 H new ATOM 0 HG2 ARG A 53 7.211 4.388 12.930 1.00 1.41 H new ATOM 0 HG3 ARG A 53 6.793 2.844 12.215 1.00 1.41 H new ATOM 0 HD2 ARG A 53 8.356 3.036 10.529 1.00 2.37 H new ATOM 0 HD3 ARG A 53 8.090 4.756 10.328 1.00 2.37 H new ATOM 0 HE ARG A 53 10.115 3.479 12.001 1.00 2.05 H new ATOM 0 HH11 ARG A 53 8.097 6.356 11.597 1.00 3.32 H new ATOM 0 HH12 ARG A 53 9.214 7.420 12.459 1.00 3.32 H new ATOM 0 HH21 ARG A 53 11.570 4.850 13.129 1.00 3.25 H new ATOM 0 HH22 ARG A 53 11.189 6.563 13.330 1.00 3.25 H new ATOM 842 N THR A 54 2.774 4.651 10.241 1.00 0.44 N ATOM 843 CA THR A 54 1.647 5.411 9.725 1.00 0.44 C ATOM 844 C THR A 54 0.302 4.895 10.252 1.00 0.47 C ATOM 845 O THR A 54 -0.605 5.691 10.486 1.00 0.69 O ATOM 846 CB THR A 54 1.700 5.408 8.192 1.00 0.49 C ATOM 847 OG1 THR A 54 2.945 5.934 7.775 1.00 0.50 O ATOM 848 CG2 THR A 54 0.552 6.236 7.603 1.00 0.55 C ATOM 0 H THR A 54 3.151 3.972 9.580 1.00 0.44 H new ATOM 0 HA THR A 54 1.727 6.437 10.084 1.00 0.44 H new ATOM 0 HB THR A 54 1.592 4.384 7.833 1.00 0.49 H new ATOM 0 HG1 THR A 54 3.637 5.245 7.862 1.00 0.50 H new ATOM 0 HG21 THR A 54 0.612 6.218 6.515 1.00 0.55 H new ATOM 0 HG22 THR A 54 -0.401 5.814 7.921 1.00 0.55 H new ATOM 0 HG23 THR A 54 0.628 7.265 7.954 1.00 0.55 H new ATOM 856 N CYS A 55 0.129 3.573 10.372 1.00 0.45 N ATOM 857 CA CYS A 55 -1.191 2.971 10.550 1.00 0.53 C ATOM 858 C CYS A 55 -1.170 1.674 11.352 1.00 1.17 C ATOM 859 O CYS A 55 -1.969 0.773 11.113 1.00 2.47 O ATOM 860 CB CYS A 55 -1.854 2.762 9.186 1.00 1.00 C ATOM 861 SG CYS A 55 -3.634 2.968 9.337 1.00 1.52 S ATOM 0 H CYS A 55 0.894 2.899 10.348 1.00 0.45 H new ATOM 0 HA CYS A 55 -1.780 3.671 11.143 1.00 0.53 H new ATOM 0 HB2 CYS A 55 -1.456 3.476 8.465 1.00 1.00 H new ATOM 0 HB3 CYS A 55 -1.625 1.765 8.809 1.00 1.00 H new