USER MOD reduce.3.24.130724 H: found=0, std=0, add=412, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 412 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 24 ASN : amide:sc= 1.86 K(o=2.9,f=-7.2!) USER MOD Set 1.2: A 31 GLN : amide:sc= 1.06 K(o=2.9,f=-8.1) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot -76:sc= 0.172 USER MOD Single : A 15 LYS NZ :NH3+ -145:sc= 0 (180deg=-0.814) 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+ -146:sc= 0 (180deg=-0.782) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot -156:sc= 0.462 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 ASN : amide:sc= 0.707 K(o=0.71,f=-6.4!) USER MOD Single : A 44 ASN : amide:sc= -0.356 K(o=-0.36,f=-2.7!) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 SER OG : rot -127:sc= 2 USER MOD Single : A 52 MET CE :methyl -170:sc= 0 (180deg=-0.123) USER MOD Single : A 54 THR OG1 : rot 84:sc= 1.19 USER MOD ----------------------------------------------------------------- ATOM 25 N PRO A 2 -7.437 5.044 10.817 1.00 1.11 N ATOM 26 CA PRO A 2 -7.926 5.629 9.583 1.00 0.88 C ATOM 27 C PRO A 2 -8.667 4.595 8.733 1.00 0.77 C ATOM 28 O PRO A 2 -8.479 3.391 8.901 1.00 0.93 O ATOM 29 CB PRO A 2 -6.700 6.209 8.865 1.00 0.93 C ATOM 30 CG PRO A 2 -5.468 5.753 9.655 1.00 1.16 C ATOM 31 CD PRO A 2 -6.018 5.299 11.003 1.00 1.28 C ATOM 0 HA PRO A 2 -8.656 6.415 9.777 1.00 0.88 H new ATOM 0 HB2 PRO A 2 -6.652 5.855 7.835 1.00 0.93 H new ATOM 0 HB3 PRO A 2 -6.753 7.297 8.826 1.00 0.93 H new ATOM 0 HG2 PRO A 2 -4.949 4.941 9.145 1.00 1.16 H new ATOM 0 HG3 PRO A 2 -4.751 6.565 9.773 1.00 1.16 H new ATOM 0 HD2 PRO A 2 -5.506 4.400 11.346 1.00 1.28 H new ATOM 0 HD3 PRO A 2 -5.860 6.065 11.762 1.00 1.28 H new ATOM 39 N ASP A 3 -9.524 5.069 7.829 1.00 0.67 N ATOM 40 CA ASP A 3 -10.359 4.235 6.987 1.00 0.66 C ATOM 41 C ASP A 3 -9.682 4.000 5.644 1.00 0.59 C ATOM 42 O ASP A 3 -9.797 2.926 5.056 1.00 0.56 O ATOM 43 CB ASP A 3 -11.742 4.877 6.857 1.00 0.95 C ATOM 44 CG ASP A 3 -12.362 5.023 8.239 1.00 2.65 C ATOM 45 OD1 ASP A 3 -12.467 3.981 8.926 1.00 3.98 O ATOM 46 OD2 ASP A 3 -12.631 6.180 8.618 1.00 3.61 O ATOM 0 H ASP A 3 -9.655 6.067 7.664 1.00 0.67 H new ATOM 0 HA ASP A 3 -10.496 3.252 7.439 1.00 0.66 H new ATOM 0 HB2 ASP A 3 -11.659 5.853 6.378 1.00 0.95 H new ATOM 0 HB3 ASP A 3 -12.382 4.264 6.222 1.00 0.95 H new ATOM 51 N PHE A 4 -8.885 4.973 5.190 1.00 0.65 N ATOM 52 CA PHE A 4 -8.111 4.787 3.971 1.00 0.67 C ATOM 53 C PHE A 4 -7.110 3.659 4.172 1.00 0.59 C ATOM 54 O PHE A 4 -6.668 3.031 3.223 1.00 0.61 O ATOM 55 CB PHE A 4 -7.394 6.074 3.575 1.00 0.82 C ATOM 56 CG PHE A 4 -6.163 6.392 4.392 1.00 0.82 C ATOM 57 CD1 PHE A 4 -4.962 5.696 4.158 1.00 0.86 C ATOM 58 CD2 PHE A 4 -6.227 7.334 5.434 1.00 0.90 C ATOM 59 CE1 PHE A 4 -3.960 5.693 5.140 1.00 0.90 C ATOM 60 CE2 PHE A 4 -5.167 7.420 6.353 1.00 1.02 C ATOM 61 CZ PHE A 4 -4.102 6.503 6.280 1.00 1.03 C ATOM 0 H PHE A 4 -8.764 5.879 5.642 1.00 0.65 H new ATOM 0 HA PHE A 4 -8.791 4.525 3.161 1.00 0.67 H new ATOM 0 HB2 PHE A 4 -7.108 6.006 2.525 1.00 0.82 H new ATOM 0 HB3 PHE A 4 -8.094 6.905 3.661 1.00 0.82 H new ATOM 0 HD1 PHE A 4 -4.813 5.167 3.228 1.00 0.86 H new ATOM 0 HD2 PHE A 4 -7.083 7.986 5.527 1.00 0.90 H new ATOM 0 HE1 PHE A 4 -3.085 5.072 5.021 1.00 0.90 H new ATOM 0 HE2 PHE A 4 -5.170 8.187 7.113 1.00 1.02 H new ATOM 0 HZ PHE A 4 -3.398 6.422 7.095 1.00 1.03 H new ATOM 71 N CYS A 5 -6.747 3.396 5.425 1.00 0.58 N ATOM 72 CA CYS A 5 -5.869 2.305 5.789 1.00 0.62 C ATOM 73 C CYS A 5 -6.381 0.960 5.263 1.00 0.55 C ATOM 74 O CYS A 5 -5.611 0.013 5.149 1.00 0.82 O ATOM 75 CB CYS A 5 -5.730 2.313 7.307 1.00 0.82 C ATOM 76 SG CYS A 5 -4.317 1.395 7.939 1.00 1.21 S ATOM 0 H CYS A 5 -7.063 3.948 6.222 1.00 0.58 H new ATOM 0 HA CYS A 5 -4.891 2.441 5.328 1.00 0.62 H new ATOM 0 HB2 CYS A 5 -5.655 3.346 7.646 1.00 0.82 H new ATOM 0 HB3 CYS A 5 -6.639 1.899 7.743 1.00 0.82 H new ATOM 81 N LEU A 6 -7.677 0.871 4.934 1.00 0.39 N ATOM 82 CA LEU A 6 -8.294 -0.328 4.397 1.00 0.45 C ATOM 83 C LEU A 6 -8.442 -0.274 2.863 1.00 0.47 C ATOM 84 O LEU A 6 -8.968 -1.223 2.285 1.00 0.65 O ATOM 85 CB LEU A 6 -9.654 -0.535 5.086 1.00 0.52 C ATOM 86 CG LEU A 6 -9.547 -0.572 6.625 1.00 0.59 C ATOM 87 CD1 LEU A 6 -9.859 0.773 7.272 1.00 0.63 C ATOM 88 CD2 LEU A 6 -10.524 -1.595 7.200 1.00 0.72 C ATOM 0 H LEU A 6 -8.329 1.649 5.039 1.00 0.39 H new ATOM 0 HA LEU A 6 -7.645 -1.179 4.604 1.00 0.45 H new ATOM 0 HB2 LEU A 6 -10.330 0.268 4.793 1.00 0.52 H new ATOM 0 HB3 LEU A 6 -10.096 -1.468 4.735 1.00 0.52 H new ATOM 0 HG LEU A 6 -8.514 -0.839 6.847 1.00 0.59 H new ATOM 0 HD11 LEU A 6 -9.768 0.686 8.355 1.00 0.63 H new ATOM 0 HD12 LEU A 6 -9.157 1.523 6.908 1.00 0.63 H new ATOM 0 HD13 LEU A 6 -10.875 1.073 7.017 1.00 0.63 H new ATOM 0 HD21 LEU A 6 -10.437 -1.610 8.286 1.00 0.72 H new ATOM 0 HD22 LEU A 6 -11.542 -1.323 6.921 1.00 0.72 H new ATOM 0 HD23 LEU A 6 -10.291 -2.583 6.804 1.00 0.72 H new ATOM 100 N GLU A 7 -8.015 0.806 2.187 1.00 0.45 N ATOM 101 CA GLU A 7 -8.218 0.965 0.754 1.00 0.52 C ATOM 102 C GLU A 7 -7.409 -0.093 -0.014 1.00 0.55 C ATOM 103 O GLU A 7 -6.294 -0.418 0.406 1.00 0.71 O ATOM 104 CB GLU A 7 -7.942 2.418 0.313 1.00 0.80 C ATOM 105 CG GLU A 7 -6.481 2.879 0.241 1.00 1.15 C ATOM 106 CD GLU A 7 -6.278 4.406 0.296 1.00 1.71 C ATOM 107 OE1 GLU A 7 -7.272 5.174 0.368 1.00 2.45 O ATOM 108 OE2 GLU A 7 -5.096 4.817 0.244 1.00 2.82 O ATOM 0 H GLU A 7 -7.523 1.585 2.624 1.00 0.45 H new ATOM 0 HA GLU A 7 -9.265 0.786 0.507 1.00 0.52 H new ATOM 0 HB2 GLU A 7 -8.386 2.559 -0.672 1.00 0.80 H new ATOM 0 HB3 GLU A 7 -8.469 3.082 0.998 1.00 0.80 H new ATOM 0 HG2 GLU A 7 -5.931 2.424 1.065 1.00 1.15 H new ATOM 0 HG3 GLU A 7 -6.041 2.502 -0.682 1.00 1.15 H new ATOM 115 N PRO A 8 -7.968 -0.662 -1.099 1.00 0.49 N ATOM 116 CA PRO A 8 -7.355 -1.754 -1.838 1.00 0.47 C ATOM 117 C PRO A 8 -6.066 -1.295 -2.531 1.00 0.44 C ATOM 118 O PRO A 8 -5.889 -0.105 -2.796 1.00 0.49 O ATOM 119 CB PRO A 8 -8.412 -2.212 -2.854 1.00 0.54 C ATOM 120 CG PRO A 8 -9.248 -0.954 -3.077 1.00 0.60 C ATOM 121 CD PRO A 8 -9.254 -0.320 -1.688 1.00 0.57 C ATOM 0 HA PRO A 8 -7.062 -2.572 -1.180 1.00 0.47 H new ATOM 0 HB2 PRO A 8 -7.956 -2.562 -3.780 1.00 0.54 H new ATOM 0 HB3 PRO A 8 -9.015 -3.033 -2.466 1.00 0.54 H new ATOM 0 HG2 PRO A 8 -8.802 -0.296 -3.823 1.00 0.60 H new ATOM 0 HG3 PRO A 8 -10.255 -1.190 -3.421 1.00 0.60 H new ATOM 0 HD2 PRO A 8 -9.382 0.761 -1.750 1.00 0.57 H new ATOM 0 HD3 PRO A 8 -10.077 -0.704 -1.085 1.00 0.57 H new ATOM 129 N PRO A 9 -5.167 -2.238 -2.851 1.00 0.40 N ATOM 130 CA PRO A 9 -3.889 -1.946 -3.480 1.00 0.42 C ATOM 131 C PRO A 9 -4.089 -1.447 -4.919 1.00 0.48 C ATOM 132 O PRO A 9 -4.081 -2.220 -5.876 1.00 0.64 O ATOM 133 CB PRO A 9 -3.097 -3.255 -3.380 1.00 0.44 C ATOM 134 CG PRO A 9 -4.177 -4.334 -3.366 1.00 0.47 C ATOM 135 CD PRO A 9 -5.296 -3.661 -2.579 1.00 0.41 C ATOM 0 HA PRO A 9 -3.343 -1.137 -2.994 1.00 0.42 H new ATOM 0 HB2 PRO A 9 -2.419 -3.378 -4.225 1.00 0.44 H new ATOM 0 HB3 PRO A 9 -2.488 -3.286 -2.476 1.00 0.44 H new ATOM 0 HG2 PRO A 9 -4.494 -4.606 -4.373 1.00 0.47 H new ATOM 0 HG3 PRO A 9 -3.833 -5.248 -2.883 1.00 0.47 H new ATOM 0 HD2 PRO A 9 -6.272 -4.032 -2.891 1.00 0.41 H new ATOM 0 HD3 PRO A 9 -5.203 -3.866 -1.513 1.00 0.41 H new ATOM 143 N TYR A 10 -4.242 -0.130 -5.069 1.00 0.48 N ATOM 144 CA TYR A 10 -4.494 0.540 -6.339 1.00 0.55 C ATOM 145 C TYR A 10 -3.187 0.796 -7.109 1.00 0.62 C ATOM 146 O TYR A 10 -2.355 1.596 -6.685 1.00 0.69 O ATOM 147 CB TYR A 10 -5.232 1.846 -6.038 1.00 0.61 C ATOM 148 CG TYR A 10 -6.020 2.424 -7.195 1.00 1.05 C ATOM 149 CD1 TYR A 10 -5.376 3.188 -8.188 1.00 1.03 C ATOM 150 CD2 TYR A 10 -7.419 2.280 -7.220 1.00 1.89 C ATOM 151 CE1 TYR A 10 -6.132 3.792 -9.207 1.00 1.64 C ATOM 152 CE2 TYR A 10 -8.174 2.905 -8.226 1.00 2.48 C ATOM 153 CZ TYR A 10 -7.530 3.640 -9.233 1.00 2.29 C ATOM 154 OH TYR A 10 -8.277 4.261 -10.187 1.00 2.92 O ATOM 0 H TYR A 10 -4.192 0.517 -4.282 1.00 0.48 H new ATOM 0 HA TYR A 10 -5.105 -0.094 -6.981 1.00 0.55 H new ATOM 0 HB2 TYR A 10 -5.913 1.676 -5.205 1.00 0.61 H new ATOM 0 HB3 TYR A 10 -4.505 2.588 -5.708 1.00 0.61 H new ATOM 0 HD1 TYR A 10 -4.303 3.309 -8.166 1.00 1.03 H new ATOM 0 HD2 TYR A 10 -7.913 1.688 -6.464 1.00 1.89 H new ATOM 0 HE1 TYR A 10 -5.639 4.374 -9.971 1.00 1.64 H new ATOM 0 HE2 TYR A 10 -9.251 2.820 -8.225 1.00 2.48 H new ATOM 0 HH TYR A 10 -9.223 4.044 -10.054 1.00 2.92 H new ATOM 164 N THR A 11 -3.011 0.111 -8.248 1.00 0.64 N ATOM 165 CA THR A 11 -1.760 0.114 -9.011 1.00 0.57 C ATOM 166 C THR A 11 -1.579 1.407 -9.804 1.00 0.61 C ATOM 167 O THR A 11 -0.445 1.846 -9.994 1.00 0.61 O ATOM 168 CB THR A 11 -1.679 -1.164 -9.873 1.00 0.58 C ATOM 169 OG1 THR A 11 -1.183 -2.174 -9.026 1.00 0.71 O ATOM 170 CG2 THR A 11 -0.757 -1.130 -11.095 1.00 0.51 C ATOM 0 H THR A 11 -3.741 -0.465 -8.667 1.00 0.64 H new ATOM 0 HA THR A 11 -0.915 0.094 -8.322 1.00 0.57 H new ATOM 0 HB THR A 11 -2.681 -1.312 -10.275 1.00 0.58 H new ATOM 0 HG1 THR A 11 -0.218 -2.054 -8.905 1.00 0.71 H new ATOM 0 HG21 THR A 11 -0.797 -2.091 -11.608 1.00 0.51 H new ATOM 0 HG22 THR A 11 -1.083 -0.342 -11.775 1.00 0.51 H new ATOM 0 HG23 THR A 11 0.266 -0.932 -10.774 1.00 0.51 H new ATOM 178 N GLY A 12 -2.687 1.997 -10.262 1.00 0.78 N ATOM 179 CA GLY A 12 -2.680 3.157 -11.141 1.00 0.93 C ATOM 180 C GLY A 12 -2.677 2.712 -12.608 1.00 0.78 C ATOM 181 O GLY A 12 -2.217 1.612 -12.913 1.00 0.78 O ATOM 0 H GLY A 12 -3.625 1.673 -10.026 1.00 0.78 H new ATOM 0 HA2 GLY A 12 -3.555 3.777 -10.944 1.00 0.93 H new ATOM 0 HA3 GLY A 12 -1.802 3.770 -10.938 1.00 0.93 H new ATOM 185 N PRO A 13 -3.198 3.538 -13.530 1.00 0.81 N ATOM 186 CA PRO A 13 -3.251 3.236 -14.956 1.00 0.86 C ATOM 187 C PRO A 13 -1.852 3.397 -15.563 1.00 0.84 C ATOM 188 O PRO A 13 -1.604 4.304 -16.356 1.00 1.56 O ATOM 189 CB PRO A 13 -4.260 4.243 -15.522 1.00 1.09 C ATOM 190 CG PRO A 13 -4.047 5.468 -14.629 1.00 1.12 C ATOM 191 CD PRO A 13 -3.788 4.839 -13.260 1.00 0.99 C ATOM 0 HA PRO A 13 -3.558 2.214 -15.180 1.00 0.86 H new ATOM 0 HB2 PRO A 13 -4.064 4.467 -16.571 1.00 1.09 H new ATOM 0 HB3 PRO A 13 -5.282 3.870 -15.461 1.00 1.09 H new ATOM 0 HG2 PRO A 13 -3.204 6.072 -14.964 1.00 1.12 H new ATOM 0 HG3 PRO A 13 -4.921 6.119 -14.618 1.00 1.12 H new ATOM 0 HD2 PRO A 13 -3.116 5.458 -12.666 1.00 0.99 H new ATOM 0 HD3 PRO A 13 -4.714 4.739 -12.694 1.00 0.99 H new ATOM 199 N CYS A 14 -0.922 2.539 -15.143 1.00 0.80 N ATOM 200 CA CYS A 14 0.507 2.745 -15.307 1.00 0.66 C ATOM 201 C CYS A 14 1.135 1.405 -15.672 1.00 0.85 C ATOM 202 O CYS A 14 0.675 0.364 -15.209 1.00 1.30 O ATOM 203 CB CYS A 14 1.078 3.270 -13.987 1.00 0.89 C ATOM 204 SG CYS A 14 0.284 4.764 -13.334 1.00 1.49 S ATOM 0 H CYS A 14 -1.152 1.665 -14.670 1.00 0.80 H new ATOM 0 HA CYS A 14 0.719 3.470 -16.093 1.00 0.66 H new ATOM 0 HB2 CYS A 14 1.001 2.481 -13.238 1.00 0.89 H new ATOM 0 HB3 CYS A 14 2.140 3.475 -14.126 1.00 0.89 H new ATOM 209 N LYS A 15 2.159 1.425 -16.531 1.00 0.81 N ATOM 210 CA LYS A 15 2.708 0.213 -17.145 1.00 0.98 C ATOM 211 C LYS A 15 4.046 -0.219 -16.531 1.00 1.04 C ATOM 212 O LYS A 15 4.550 -1.291 -16.878 1.00 2.01 O ATOM 213 CB LYS A 15 2.801 0.386 -18.670 1.00 1.22 C ATOM 214 CG LYS A 15 1.405 0.570 -19.292 1.00 1.65 C ATOM 215 CD LYS A 15 1.398 0.867 -20.802 1.00 2.23 C ATOM 216 CE LYS A 15 1.816 -0.310 -21.701 1.00 2.93 C ATOM 217 NZ LYS A 15 3.281 -0.437 -21.841 1.00 3.81 N ATOM 0 H LYS A 15 2.630 2.282 -16.820 1.00 0.81 H new ATOM 0 HA LYS A 15 2.017 -0.602 -16.931 1.00 0.98 H new ATOM 0 HB2 LYS A 15 3.424 1.249 -18.904 1.00 1.22 H new ATOM 0 HB3 LYS A 15 3.286 -0.485 -19.109 1.00 1.22 H new ATOM 0 HG2 LYS A 15 0.822 -0.333 -19.112 1.00 1.65 H new ATOM 0 HG3 LYS A 15 0.898 1.385 -18.775 1.00 1.65 H new ATOM 0 HD2 LYS A 15 0.396 1.185 -21.089 1.00 2.23 H new ATOM 0 HD3 LYS A 15 2.066 1.706 -20.995 1.00 2.23 H new ATOM 0 HE2 LYS A 15 1.414 -1.236 -21.289 1.00 2.93 H new ATOM 0 HE3 LYS A 15 1.372 -0.182 -22.688 1.00 2.93 H new ATOM 0 HZ1 LYS A 15 3.511 -0.766 -22.800 1.00 3.81 H new ATOM 0 HZ2 LYS A 15 3.727 0.488 -21.677 1.00 3.81 H new ATOM 0 HZ3 LYS A 15 3.638 -1.122 -21.145 1.00 3.81 H new ATOM 231 N ALA A 16 4.609 0.594 -15.630 1.00 0.77 N ATOM 232 CA ALA A 16 5.736 0.214 -14.784 1.00 0.67 C ATOM 233 C ALA A 16 5.246 -0.710 -13.660 1.00 0.64 C ATOM 234 O ALA A 16 4.056 -1.017 -13.592 1.00 0.71 O ATOM 235 CB ALA A 16 6.405 1.485 -14.242 1.00 0.70 C ATOM 0 H ALA A 16 4.286 1.548 -15.469 1.00 0.77 H new ATOM 0 HA ALA A 16 6.480 -0.338 -15.358 1.00 0.67 H new ATOM 0 HB1 ALA A 16 7.248 1.210 -13.609 1.00 0.70 H new ATOM 0 HB2 ALA A 16 6.759 2.093 -15.074 1.00 0.70 H new ATOM 0 HB3 ALA A 16 5.683 2.055 -13.658 1.00 0.70 H new ATOM 241 N ARG A 17 6.164 -1.209 -12.824 1.00 0.59 N ATOM 242 CA ARG A 17 5.883 -2.097 -11.709 1.00 0.61 C ATOM 243 C ARG A 17 6.901 -1.774 -10.615 1.00 0.64 C ATOM 244 O ARG A 17 8.091 -1.702 -10.916 1.00 1.20 O ATOM 245 CB ARG A 17 6.038 -3.564 -12.146 1.00 0.64 C ATOM 246 CG ARG A 17 5.384 -3.849 -13.501 1.00 1.14 C ATOM 247 CD ARG A 17 5.469 -5.316 -13.955 1.00 1.74 C ATOM 248 NE ARG A 17 5.980 -5.449 -15.336 1.00 2.53 N ATOM 249 CZ ARG A 17 5.613 -4.689 -16.385 1.00 3.15 C ATOM 250 NH1 ARG A 17 4.547 -3.891 -16.287 1.00 2.99 N ATOM 251 NH2 ARG A 17 6.332 -4.707 -17.512 1.00 4.58 N ATOM 0 H ARG A 17 7.157 -0.993 -12.916 1.00 0.59 H new ATOM 0 HA ARG A 17 4.863 -1.958 -11.352 1.00 0.61 H new ATOM 0 HB2 ARG A 17 7.098 -3.813 -12.199 1.00 0.64 H new ATOM 0 HB3 ARG A 17 5.596 -4.213 -11.390 1.00 0.64 H new ATOM 0 HG2 ARG A 17 4.335 -3.557 -13.452 1.00 1.14 H new ATOM 0 HG3 ARG A 17 5.855 -3.220 -14.257 1.00 1.14 H new ATOM 0 HD2 ARG A 17 6.119 -5.867 -13.275 1.00 1.74 H new ATOM 0 HD3 ARG A 17 4.481 -5.771 -13.891 1.00 1.74 H new ATOM 0 HE ARG A 17 6.670 -6.180 -15.509 1.00 2.53 H new ATOM 0 HH11 ARG A 17 4.013 -3.858 -15.419 1.00 2.99 H new ATOM 0 HH12 ARG A 17 4.267 -3.314 -17.080 1.00 2.99 H new ATOM 0 HH21 ARG A 17 7.161 -5.298 -17.579 1.00 4.58 H new ATOM 0 HH22 ARG A 17 6.052 -4.130 -18.305 1.00 4.58 H new ATOM 265 N ILE A 18 6.449 -1.555 -9.380 1.00 0.31 N ATOM 266 CA ILE A 18 7.260 -1.137 -8.246 1.00 0.31 C ATOM 267 C ILE A 18 6.717 -1.860 -7.017 1.00 0.27 C ATOM 268 O ILE A 18 5.540 -1.711 -6.701 1.00 0.23 O ATOM 269 CB ILE A 18 7.147 0.391 -8.053 1.00 0.32 C ATOM 270 CG1 ILE A 18 7.432 1.115 -9.377 1.00 0.41 C ATOM 271 CG2 ILE A 18 8.093 0.865 -6.940 1.00 0.37 C ATOM 272 CD1 ILE A 18 7.669 2.622 -9.244 1.00 0.44 C ATOM 0 H ILE A 18 5.465 -1.670 -9.137 1.00 0.31 H new ATOM 0 HA ILE A 18 8.310 -1.380 -8.407 1.00 0.31 H new ATOM 0 HB ILE A 18 6.129 0.635 -7.748 1.00 0.32 H new ATOM 0 HG12 ILE A 18 8.308 0.663 -9.841 1.00 0.41 H new ATOM 0 HG13 ILE A 18 6.593 0.951 -10.053 1.00 0.41 H new ATOM 0 HG21 ILE A 18 8.000 1.944 -6.818 1.00 0.37 H new ATOM 0 HG22 ILE A 18 7.831 0.370 -6.005 1.00 0.37 H new ATOM 0 HG23 ILE A 18 9.121 0.617 -7.206 1.00 0.37 H new ATOM 0 HD11 ILE A 18 7.862 3.048 -10.228 1.00 0.44 H new ATOM 0 HD12 ILE A 18 6.786 3.092 -8.812 1.00 0.44 H new ATOM 0 HD13 ILE A 18 8.528 2.800 -8.597 1.00 0.44 H new ATOM 284 N ILE A 19 7.545 -2.635 -6.315 1.00 0.30 N ATOM 285 CA ILE A 19 7.121 -3.235 -5.057 1.00 0.31 C ATOM 286 C ILE A 19 6.782 -2.112 -4.071 1.00 0.33 C ATOM 287 O ILE A 19 7.603 -1.225 -3.835 1.00 0.42 O ATOM 288 CB ILE A 19 8.203 -4.175 -4.492 1.00 0.43 C ATOM 289 CG1 ILE A 19 8.641 -5.271 -5.483 1.00 0.51 C ATOM 290 CG2 ILE A 19 7.725 -4.807 -3.174 1.00 0.47 C ATOM 291 CD1 ILE A 19 7.529 -6.245 -5.885 1.00 0.47 C ATOM 0 H ILE A 19 8.500 -2.858 -6.594 1.00 0.30 H new ATOM 0 HA ILE A 19 6.236 -3.848 -5.225 1.00 0.31 H new ATOM 0 HB ILE A 19 9.082 -3.558 -4.308 1.00 0.43 H new ATOM 0 HG12 ILE A 19 9.032 -4.795 -6.382 1.00 0.51 H new ATOM 0 HG13 ILE A 19 9.460 -5.837 -5.040 1.00 0.51 H new ATOM 0 HG21 ILE A 19 8.499 -5.469 -2.786 1.00 0.47 H new ATOM 0 HG22 ILE A 19 7.521 -4.021 -2.447 1.00 0.47 H new ATOM 0 HG23 ILE A 19 6.815 -5.380 -3.354 1.00 0.47 H new ATOM 0 HD11 ILE A 19 7.926 -6.982 -6.584 1.00 0.47 H new ATOM 0 HD12 ILE A 19 7.152 -6.753 -4.997 1.00 0.47 H new ATOM 0 HD13 ILE A 19 6.717 -5.694 -6.360 1.00 0.47 H new ATOM 303 N ARG A 20 5.576 -2.143 -3.507 1.00 0.29 N ATOM 304 CA ARG A 20 5.137 -1.251 -2.449 1.00 0.29 C ATOM 305 C ARG A 20 4.407 -2.077 -1.402 1.00 0.29 C ATOM 306 O ARG A 20 4.225 -3.280 -1.590 1.00 0.31 O ATOM 307 CB ARG A 20 4.211 -0.172 -3.026 1.00 0.33 C ATOM 308 CG ARG A 20 4.958 0.841 -3.898 1.00 0.33 C ATOM 309 CD ARG A 20 5.977 1.647 -3.085 1.00 0.50 C ATOM 310 NE ARG A 20 5.775 3.093 -3.293 1.00 1.43 N ATOM 311 CZ ARG A 20 5.229 3.932 -2.396 1.00 2.63 C ATOM 312 NH1 ARG A 20 5.023 3.537 -1.139 1.00 3.25 N ATOM 313 NH2 ARG A 20 4.870 5.170 -2.755 1.00 3.69 N ATOM 0 H ARG A 20 4.859 -2.813 -3.786 1.00 0.29 H new ATOM 0 HA ARG A 20 5.993 -0.753 -1.993 1.00 0.29 H new ATOM 0 HB2 ARG A 20 3.429 -0.648 -3.618 1.00 0.33 H new ATOM 0 HB3 ARG A 20 3.717 0.353 -2.208 1.00 0.33 H new ATOM 0 HG2 ARG A 20 5.469 0.318 -4.706 1.00 0.33 H new ATOM 0 HG3 ARG A 20 4.242 1.521 -4.361 1.00 0.33 H new ATOM 0 HD2 ARG A 20 5.877 1.408 -2.026 1.00 0.50 H new ATOM 0 HD3 ARG A 20 6.989 1.369 -3.380 1.00 0.50 H new ATOM 0 HE ARG A 20 6.072 3.486 -4.186 1.00 1.43 H new ATOM 0 HH11 ARG A 20 5.280 2.592 -0.853 1.00 3.25 H new ATOM 0 HH12 ARG A 20 4.608 4.179 -0.464 1.00 3.25 H new ATOM 0 HH21 ARG A 20 5.010 5.483 -3.716 1.00 3.69 H new ATOM 0 HH22 ARG A 20 4.456 5.800 -2.068 1.00 3.69 H new ATOM 327 N TYR A 21 4.014 -1.437 -0.298 1.00 0.29 N ATOM 328 CA TYR A 21 3.268 -2.093 0.766 1.00 0.29 C ATOM 329 C TYR A 21 1.993 -1.319 1.059 1.00 0.28 C ATOM 330 O TYR A 21 1.856 -0.165 0.658 1.00 0.28 O ATOM 331 CB TYR A 21 4.080 -2.282 2.060 1.00 0.32 C ATOM 332 CG TYR A 21 5.467 -2.910 1.969 1.00 0.40 C ATOM 333 CD1 TYR A 21 6.452 -2.401 1.098 1.00 0.42 C ATOM 334 CD2 TYR A 21 5.817 -3.946 2.858 1.00 0.55 C ATOM 335 CE1 TYR A 21 7.684 -3.059 0.961 1.00 0.57 C ATOM 336 CE2 TYR A 21 7.111 -4.498 2.828 1.00 0.69 C ATOM 337 CZ TYR A 21 8.033 -4.079 1.856 1.00 0.69 C ATOM 338 OH TYR A 21 9.269 -4.652 1.810 1.00 0.91 O ATOM 0 H TYR A 21 4.206 -0.451 -0.121 1.00 0.29 H new ATOM 0 HA TYR A 21 3.028 -3.093 0.405 1.00 0.29 H new ATOM 0 HB2 TYR A 21 4.190 -1.303 2.527 1.00 0.32 H new ATOM 0 HB3 TYR A 21 3.484 -2.893 2.738 1.00 0.32 H new ATOM 0 HD1 TYR A 21 6.258 -1.501 0.534 1.00 0.42 H new ATOM 0 HD2 TYR A 21 5.090 -4.317 3.565 1.00 0.55 H new ATOM 0 HE1 TYR A 21 8.361 -2.780 0.168 1.00 0.57 H new ATOM 0 HE2 TYR A 21 7.395 -5.245 3.554 1.00 0.69 H new ATOM 0 HH TYR A 21 9.337 -5.340 2.504 1.00 0.91 H new ATOM 348 N PHE A 22 1.085 -1.960 1.786 1.00 0.29 N ATOM 349 CA PHE A 22 -0.190 -1.416 2.221 1.00 0.28 C ATOM 350 C PHE A 22 -0.530 -2.106 3.528 1.00 0.27 C ATOM 351 O PHE A 22 -0.111 -3.244 3.746 1.00 0.30 O ATOM 352 CB PHE A 22 -1.325 -1.627 1.193 1.00 0.34 C ATOM 353 CG PHE A 22 -1.838 -3.044 0.973 1.00 0.34 C ATOM 354 CD1 PHE A 22 -0.998 -4.037 0.439 1.00 0.30 C ATOM 355 CD2 PHE A 22 -3.211 -3.317 1.146 1.00 0.44 C ATOM 356 CE1 PHE A 22 -1.520 -5.295 0.094 1.00 0.31 C ATOM 357 CE2 PHE A 22 -3.736 -4.565 0.779 1.00 0.40 C ATOM 358 CZ PHE A 22 -2.894 -5.551 0.239 1.00 0.33 C ATOM 0 H PHE A 22 1.228 -2.919 2.102 1.00 0.29 H new ATOM 0 HA PHE A 22 -0.100 -0.336 2.336 1.00 0.28 H new ATOM 0 HB2 PHE A 22 -2.170 -1.010 1.498 1.00 0.34 H new ATOM 0 HB3 PHE A 22 -0.981 -1.244 0.232 1.00 0.34 H new ATOM 0 HD1 PHE A 22 0.052 -3.832 0.293 1.00 0.30 H new ATOM 0 HD2 PHE A 22 -3.861 -2.562 1.563 1.00 0.44 H new ATOM 0 HE1 PHE A 22 -0.864 -6.066 -0.283 1.00 0.31 H new ATOM 0 HE2 PHE A 22 -4.788 -4.768 0.912 1.00 0.40 H new ATOM 0 HZ PHE A 22 -3.302 -6.504 -0.064 1.00 0.33 H new ATOM 368 N TYR A 23 -1.291 -1.433 4.389 1.00 0.28 N ATOM 369 CA TYR A 23 -1.985 -2.133 5.446 1.00 0.27 C ATOM 370 C TYR A 23 -3.099 -2.945 4.791 1.00 0.30 C ATOM 371 O TYR A 23 -4.041 -2.375 4.237 1.00 0.44 O ATOM 372 CB TYR A 23 -2.530 -1.146 6.474 1.00 0.29 C ATOM 373 CG TYR A 23 -3.100 -1.833 7.699 1.00 0.33 C ATOM 374 CD1 TYR A 23 -2.243 -2.185 8.757 1.00 0.64 C ATOM 375 CD2 TYR A 23 -4.480 -2.104 7.797 1.00 0.52 C ATOM 376 CE1 TYR A 23 -2.776 -2.689 9.952 1.00 0.77 C ATOM 377 CE2 TYR A 23 -5.011 -2.591 9.004 1.00 0.61 C ATOM 378 CZ TYR A 23 -4.166 -2.801 10.108 1.00 0.57 C ATOM 379 OH TYR A 23 -4.693 -3.030 11.343 1.00 0.70 O ATOM 0 H TYR A 23 -1.436 -0.423 4.370 1.00 0.28 H new ATOM 0 HA TYR A 23 -1.311 -2.798 5.986 1.00 0.27 H new ATOM 0 HB2 TYR A 23 -1.732 -0.469 6.780 1.00 0.29 H new ATOM 0 HB3 TYR A 23 -3.305 -0.536 6.011 1.00 0.29 H new ATOM 0 HD1 TYR A 23 -1.175 -2.067 8.649 1.00 0.64 H new ATOM 0 HD2 TYR A 23 -5.127 -1.938 6.948 1.00 0.52 H new ATOM 0 HE1 TYR A 23 -2.117 -2.991 10.752 1.00 0.77 H new ATOM 0 HE2 TYR A 23 -6.067 -2.804 9.083 1.00 0.61 H new ATOM 0 HH TYR A 23 -5.670 -3.080 11.278 1.00 0.70 H new ATOM 389 N ASN A 24 -2.986 -4.273 4.834 1.00 0.31 N ATOM 390 CA ASN A 24 -4.044 -5.162 4.394 1.00 0.36 C ATOM 391 C ASN A 24 -4.899 -5.482 5.597 1.00 0.44 C ATOM 392 O ASN A 24 -4.618 -6.430 6.331 1.00 0.55 O ATOM 393 CB ASN A 24 -3.477 -6.447 3.801 1.00 0.44 C ATOM 394 CG ASN A 24 -4.549 -7.449 3.398 1.00 0.59 C ATOM 395 OD1 ASN A 24 -5.731 -7.128 3.312 1.00 0.60 O ATOM 396 ND2 ASN A 24 -4.143 -8.684 3.135 1.00 0.79 N ATOM 0 H ASN A 24 -2.155 -4.756 5.176 1.00 0.31 H new ATOM 0 HA ASN A 24 -4.631 -4.677 3.614 1.00 0.36 H new ATOM 0 HB2 ASN A 24 -2.873 -6.200 2.927 1.00 0.44 H new ATOM 0 HB3 ASN A 24 -2.811 -6.911 4.528 1.00 0.44 H new ATOM 0 HD21 ASN A 24 -4.819 -9.394 2.853 1.00 0.79 H new ATOM 0 HD22 ASN A 24 -3.155 -8.924 3.214 1.00 0.79 H new ATOM 403 N ALA A 25 -5.988 -4.738 5.757 1.00 0.42 N ATOM 404 CA ALA A 25 -6.993 -5.029 6.759 1.00 0.49 C ATOM 405 C ALA A 25 -7.515 -6.468 6.683 1.00 0.58 C ATOM 406 O ALA A 25 -8.053 -6.950 7.675 1.00 0.70 O ATOM 407 CB ALA A 25 -8.144 -4.040 6.621 1.00 0.50 C ATOM 0 H ALA A 25 -6.194 -3.915 5.191 1.00 0.42 H new ATOM 0 HA ALA A 25 -6.521 -4.924 7.736 1.00 0.49 H new ATOM 0 HB1 ALA A 25 -8.902 -4.257 7.374 1.00 0.50 H new ATOM 0 HB2 ALA A 25 -7.771 -3.026 6.763 1.00 0.50 H new ATOM 0 HB3 ALA A 25 -8.583 -4.129 5.628 1.00 0.50 H new ATOM 413 N LYS A 26 -7.358 -7.177 5.553 1.00 0.60 N ATOM 414 CA LYS A 26 -7.835 -8.557 5.493 1.00 0.77 C ATOM 415 C LYS A 26 -6.891 -9.486 6.267 1.00 0.91 C ATOM 416 O LYS A 26 -7.314 -10.545 6.721 1.00 1.17 O ATOM 417 CB LYS A 26 -8.056 -9.016 4.041 1.00 0.90 C ATOM 418 CG LYS A 26 -9.037 -10.201 3.996 1.00 1.22 C ATOM 419 CD LYS A 26 -9.563 -10.559 2.597 1.00 1.71 C ATOM 420 CE LYS A 26 -8.511 -11.170 1.659 1.00 2.83 C ATOM 421 NZ LYS A 26 -7.657 -10.148 1.016 1.00 4.09 N ATOM 0 H LYS A 26 -6.920 -6.829 4.700 1.00 0.60 H new ATOM 0 HA LYS A 26 -8.809 -8.606 5.979 1.00 0.77 H new ATOM 0 HB2 LYS A 26 -8.447 -8.190 3.447 1.00 0.90 H new ATOM 0 HB3 LYS A 26 -7.104 -9.306 3.596 1.00 0.90 H new ATOM 0 HG2 LYS A 26 -8.544 -11.077 4.417 1.00 1.22 H new ATOM 0 HG3 LYS A 26 -9.887 -9.974 4.640 1.00 1.22 H new ATOM 0 HD2 LYS A 26 -10.390 -11.262 2.702 1.00 1.71 H new ATOM 0 HD3 LYS A 26 -9.967 -9.659 2.133 1.00 1.71 H new ATOM 0 HE2 LYS A 26 -7.883 -11.859 2.224 1.00 2.83 H new ATOM 0 HE3 LYS A 26 -9.013 -11.755 0.888 1.00 2.83 H new ATOM 0 HZ1 LYS A 26 -7.403 -10.461 0.057 1.00 4.09 H new ATOM 0 HZ2 LYS A 26 -8.175 -9.248 0.961 1.00 4.09 H new ATOM 0 HZ3 LYS A 26 -6.792 -10.016 1.577 1.00 4.09 H new ATOM 435 N ALA A 27 -5.620 -9.092 6.408 1.00 0.80 N ATOM 436 CA ALA A 27 -4.654 -9.763 7.268 1.00 1.00 C ATOM 437 C ALA A 27 -4.543 -9.054 8.623 1.00 0.98 C ATOM 438 O ALA A 27 -4.082 -9.649 9.593 1.00 1.26 O ATOM 439 CB ALA A 27 -3.297 -9.788 6.561 1.00 1.18 C ATOM 0 H ALA A 27 -5.234 -8.285 5.918 1.00 0.80 H new ATOM 0 HA ALA A 27 -4.987 -10.783 7.458 1.00 1.00 H new ATOM 0 HB1 ALA A 27 -2.565 -10.288 7.196 1.00 1.18 H new ATOM 0 HB2 ALA A 27 -3.388 -10.327 5.618 1.00 1.18 H new ATOM 0 HB3 ALA A 27 -2.970 -8.767 6.365 1.00 1.18 H new ATOM 445 N GLY A 28 -4.917 -7.773 8.681 1.00 0.81 N ATOM 446 CA GLY A 28 -4.678 -6.909 9.826 1.00 0.95 C ATOM 447 C GLY A 28 -3.184 -6.624 9.969 1.00 0.96 C ATOM 448 O GLY A 28 -2.686 -6.482 11.084 1.00 1.94 O ATOM 0 H GLY A 28 -5.403 -7.305 7.916 1.00 0.81 H new ATOM 0 HA2 GLY A 28 -5.224 -5.973 9.705 1.00 0.95 H new ATOM 0 HA3 GLY A 28 -5.054 -7.383 10.733 1.00 0.95 H new ATOM 452 N LEU A 29 -2.463 -6.557 8.844 1.00 0.42 N ATOM 453 CA LEU A 29 -1.012 -6.481 8.834 1.00 0.36 C ATOM 454 C LEU A 29 -0.555 -5.741 7.578 1.00 0.35 C ATOM 455 O LEU A 29 -1.289 -5.655 6.594 1.00 0.60 O ATOM 456 CB LEU A 29 -0.461 -7.915 8.875 1.00 0.74 C ATOM 457 CG LEU A 29 1.034 -8.037 9.210 1.00 1.06 C ATOM 458 CD1 LEU A 29 1.319 -7.699 10.680 1.00 2.52 C ATOM 459 CD2 LEU A 29 1.460 -9.479 8.926 1.00 1.95 C ATOM 0 H LEU A 29 -2.880 -6.554 7.913 1.00 0.42 H new ATOM 0 HA LEU A 29 -0.638 -5.932 9.698 1.00 0.36 H new ATOM 0 HB2 LEU A 29 -1.029 -8.483 9.612 1.00 0.74 H new ATOM 0 HB3 LEU A 29 -0.638 -8.382 7.906 1.00 0.74 H new ATOM 0 HG LEU A 29 1.594 -7.329 8.600 1.00 1.06 H new ATOM 0 HD11 LEU A 29 2.387 -7.797 10.876 1.00 2.52 H new ATOM 0 HD12 LEU A 29 1.005 -6.676 10.885 1.00 2.52 H new ATOM 0 HD13 LEU A 29 0.768 -8.384 11.324 1.00 2.52 H new ATOM 0 HD21 LEU A 29 2.519 -9.597 9.155 1.00 1.95 H new ATOM 0 HD22 LEU A 29 0.877 -10.160 9.546 1.00 1.95 H new ATOM 0 HD23 LEU A 29 1.288 -9.709 7.874 1.00 1.95 H new ATOM 471 N CYS A 30 0.668 -5.215 7.616 1.00 0.30 N ATOM 472 CA CYS A 30 1.324 -4.558 6.502 1.00 0.29 C ATOM 473 C CYS A 30 1.854 -5.628 5.562 1.00 0.30 C ATOM 474 O CYS A 30 2.558 -6.533 6.006 1.00 0.40 O ATOM 475 CB CYS A 30 2.458 -3.711 7.074 1.00 0.42 C ATOM 476 SG CYS A 30 1.903 -2.360 8.141 1.00 0.56 S ATOM 0 H CYS A 30 1.245 -5.239 8.457 1.00 0.30 H new ATOM 0 HA CYS A 30 0.643 -3.916 5.943 1.00 0.29 H new ATOM 0 HB2 CYS A 30 3.129 -4.356 7.642 1.00 0.42 H new ATOM 0 HB3 CYS A 30 3.038 -3.295 6.250 1.00 0.42 H new ATOM 481 N GLN A 31 1.486 -5.556 4.282 1.00 0.32 N ATOM 482 CA GLN A 31 1.806 -6.571 3.290 1.00 0.35 C ATOM 483 C GLN A 31 2.157 -5.890 1.968 1.00 0.31 C ATOM 484 O GLN A 31 1.876 -4.704 1.795 1.00 0.36 O ATOM 485 CB GLN A 31 0.619 -7.532 3.155 1.00 0.55 C ATOM 486 CG GLN A 31 0.422 -8.341 4.446 1.00 0.94 C ATOM 487 CD GLN A 31 -0.583 -9.473 4.272 1.00 0.93 C ATOM 488 OE1 GLN A 31 -1.459 -9.413 3.414 1.00 1.48 O ATOM 489 NE2 GLN A 31 -0.474 -10.516 5.087 1.00 1.62 N ATOM 0 H GLN A 31 0.948 -4.776 3.904 1.00 0.32 H new ATOM 0 HA GLN A 31 2.672 -7.156 3.598 1.00 0.35 H new ATOM 0 HB2 GLN A 31 -0.287 -6.969 2.932 1.00 0.55 H new ATOM 0 HB3 GLN A 31 0.787 -8.210 2.318 1.00 0.55 H new ATOM 0 HG2 GLN A 31 1.380 -8.754 4.763 1.00 0.94 H new ATOM 0 HG3 GLN A 31 0.083 -7.676 5.240 1.00 0.94 H new ATOM 0 HE21 GLN A 31 0.264 -10.538 5.791 1.00 1.62 H new ATOM 0 HE22 GLN A 31 -1.128 -11.295 5.009 1.00 1.62 H new ATOM 498 N THR A 32 2.817 -6.627 1.069 1.00 0.39 N ATOM 499 CA THR A 32 3.373 -6.100 -0.176 1.00 0.38 C ATOM 500 C THR A 32 2.344 -6.122 -1.314 1.00 0.43 C ATOM 501 O THR A 32 1.354 -6.847 -1.244 1.00 0.53 O ATOM 502 CB THR A 32 4.627 -6.895 -0.577 1.00 0.43 C ATOM 503 OG1 THR A 32 4.317 -8.238 -0.891 1.00 0.51 O ATOM 504 CG2 THR A 32 5.695 -6.874 0.518 1.00 0.53 C ATOM 0 H THR A 32 2.982 -7.626 1.191 1.00 0.39 H new ATOM 0 HA THR A 32 3.648 -5.060 -0.000 1.00 0.38 H new ATOM 0 HB THR A 32 5.023 -6.402 -1.465 1.00 0.43 H new ATOM 0 HG1 THR A 32 5.137 -8.713 -1.143 1.00 0.51 H new ATOM 0 HG21 THR A 32 6.562 -7.448 0.191 1.00 0.53 H new ATOM 0 HG22 THR A 32 5.994 -5.844 0.715 1.00 0.53 H new ATOM 0 HG23 THR A 32 5.291 -7.315 1.429 1.00 0.53 H new ATOM 512 N PHE A 33 2.604 -5.366 -2.387 1.00 0.38 N ATOM 513 CA PHE A 33 1.937 -5.489 -3.676 1.00 0.36 C ATOM 514 C PHE A 33 2.838 -4.866 -4.746 1.00 0.26 C ATOM 515 O PHE A 33 3.774 -4.139 -4.410 1.00 0.28 O ATOM 516 CB PHE A 33 0.549 -4.831 -3.656 1.00 0.42 C ATOM 517 CG PHE A 33 0.528 -3.311 -3.652 1.00 0.37 C ATOM 518 CD1 PHE A 33 0.858 -2.601 -2.483 1.00 0.39 C ATOM 519 CD2 PHE A 33 0.011 -2.614 -4.762 1.00 0.40 C ATOM 520 CE1 PHE A 33 0.589 -1.224 -2.397 1.00 0.47 C ATOM 521 CE2 PHE A 33 -0.273 -1.242 -4.669 1.00 0.41 C ATOM 522 CZ PHE A 33 -0.004 -0.551 -3.477 1.00 0.48 C ATOM 0 H PHE A 33 3.309 -4.629 -2.375 1.00 0.38 H new ATOM 0 HA PHE A 33 1.773 -6.542 -3.904 1.00 0.36 H new ATOM 0 HB2 PHE A 33 -0.008 -5.179 -4.526 1.00 0.42 H new ATOM 0 HB3 PHE A 33 0.015 -5.184 -2.774 1.00 0.42 H new ATOM 0 HD1 PHE A 33 1.318 -3.114 -1.652 1.00 0.39 H new ATOM 0 HD2 PHE A 33 -0.168 -3.138 -5.689 1.00 0.40 H new ATOM 0 HE1 PHE A 33 0.839 -0.682 -1.497 1.00 0.47 H new ATOM 0 HE2 PHE A 33 -0.698 -0.719 -5.513 1.00 0.41 H new ATOM 0 HZ PHE A 33 -0.253 0.496 -3.391 1.00 0.48 H new ATOM 532 N VAL A 34 2.558 -5.132 -6.026 1.00 0.26 N ATOM 533 CA VAL A 34 3.140 -4.366 -7.121 1.00 0.26 C ATOM 534 C VAL A 34 2.247 -3.149 -7.327 1.00 0.25 C ATOM 535 O VAL A 34 1.089 -3.310 -7.699 1.00 0.33 O ATOM 536 CB VAL A 34 3.201 -5.192 -8.418 1.00 0.33 C ATOM 537 CG1 VAL A 34 3.730 -4.325 -9.574 1.00 0.38 C ATOM 538 CG2 VAL A 34 4.110 -6.415 -8.251 1.00 0.39 C ATOM 0 H VAL A 34 1.928 -5.877 -6.325 1.00 0.26 H new ATOM 0 HA VAL A 34 4.163 -4.081 -6.876 1.00 0.26 H new ATOM 0 HB VAL A 34 2.191 -5.533 -8.644 1.00 0.33 H new ATOM 0 HG11 VAL A 34 3.769 -4.920 -10.487 1.00 0.38 H new ATOM 0 HG12 VAL A 34 3.066 -3.474 -9.724 1.00 0.38 H new ATOM 0 HG13 VAL A 34 4.730 -3.967 -9.332 1.00 0.38 H new ATOM 0 HG21 VAL A 34 4.134 -6.980 -9.183 1.00 0.39 H new ATOM 0 HG22 VAL A 34 5.119 -6.087 -7.999 1.00 0.39 H new ATOM 0 HG23 VAL A 34 3.724 -7.049 -7.452 1.00 0.39 H new ATOM 548 N TYR A 35 2.789 -1.951 -7.126 1.00 0.39 N ATOM 549 CA TYR A 35 2.176 -0.702 -7.530 1.00 0.30 C ATOM 550 C TYR A 35 2.735 -0.373 -8.912 1.00 0.27 C ATOM 551 O TYR A 35 3.826 -0.816 -9.257 1.00 0.38 O ATOM 552 CB TYR A 35 2.543 0.352 -6.484 1.00 0.32 C ATOM 553 CG TYR A 35 2.360 1.800 -6.891 1.00 0.31 C ATOM 554 CD1 TYR A 35 1.084 2.319 -7.180 1.00 0.48 C ATOM 555 CD2 TYR A 35 3.478 2.650 -6.912 1.00 0.28 C ATOM 556 CE1 TYR A 35 0.947 3.664 -7.568 1.00 0.56 C ATOM 557 CE2 TYR A 35 3.308 4.020 -7.156 1.00 0.38 C ATOM 558 CZ TYR A 35 2.065 4.510 -7.567 1.00 0.49 C ATOM 559 OH TYR A 35 1.968 5.810 -7.956 1.00 0.66 O ATOM 0 H TYR A 35 3.690 -1.825 -6.665 1.00 0.39 H new ATOM 0 HA TYR A 35 1.089 -0.747 -7.591 1.00 0.30 H new ATOM 0 HB2 TYR A 35 1.944 0.170 -5.592 1.00 0.32 H new ATOM 0 HB3 TYR A 35 3.586 0.206 -6.203 1.00 0.32 H new ATOM 0 HD1 TYR A 35 0.212 1.686 -7.104 1.00 0.48 H new ATOM 0 HD2 TYR A 35 4.466 2.249 -6.741 1.00 0.28 H new ATOM 0 HE1 TYR A 35 -0.019 4.045 -7.866 1.00 0.56 H new ATOM 0 HE2 TYR A 35 4.139 4.698 -7.026 1.00 0.38 H new ATOM 0 HH TYR A 35 2.845 6.128 -8.256 1.00 0.66 H new ATOM 569 N GLY A 36 1.994 0.376 -9.721 1.00 0.26 N ATOM 570 CA GLY A 36 2.370 0.656 -11.094 1.00 0.46 C ATOM 571 C GLY A 36 3.526 1.642 -11.128 1.00 0.52 C ATOM 572 O GLY A 36 4.596 1.336 -11.644 1.00 0.81 O ATOM 0 H GLY A 36 1.113 0.806 -9.438 1.00 0.26 H new ATOM 0 HA2 GLY A 36 2.655 -0.268 -11.597 1.00 0.46 H new ATOM 0 HA3 GLY A 36 1.517 1.064 -11.637 1.00 0.46 H new ATOM 576 N GLY A 37 3.315 2.837 -10.574 1.00 0.52 N ATOM 577 CA GLY A 37 4.356 3.852 -10.499 1.00 0.63 C ATOM 578 C GLY A 37 3.749 5.241 -10.379 1.00 0.77 C ATOM 579 O GLY A 37 4.129 6.015 -9.500 1.00 1.76 O ATOM 0 H GLY A 37 2.424 3.123 -10.169 1.00 0.52 H new ATOM 0 HA2 GLY A 37 5.000 3.656 -9.641 1.00 0.63 H new ATOM 0 HA3 GLY A 37 4.985 3.801 -11.388 1.00 0.63 H new ATOM 583 N CYS A 38 2.772 5.537 -11.235 1.00 0.83 N ATOM 584 CA CYS A 38 2.014 6.781 -11.205 1.00 0.71 C ATOM 585 C CYS A 38 0.679 6.612 -10.463 1.00 0.69 C ATOM 586 O CYS A 38 0.127 5.519 -10.377 1.00 0.70 O ATOM 587 CB CYS A 38 1.841 7.384 -12.613 1.00 0.71 C ATOM 588 SG CYS A 38 1.410 6.351 -14.051 1.00 1.10 S ATOM 0 H CYS A 38 2.482 4.905 -11.982 1.00 0.83 H new ATOM 0 HA CYS A 38 2.596 7.505 -10.635 1.00 0.71 H new ATOM 0 HB2 CYS A 38 1.072 8.153 -12.535 1.00 0.71 H new ATOM 0 HB3 CYS A 38 2.775 7.890 -12.857 1.00 0.71 H new ATOM 593 N ARG A 39 0.162 7.722 -9.924 1.00 0.74 N ATOM 594 CA ARG A 39 -1.146 7.825 -9.280 1.00 0.74 C ATOM 595 C ARG A 39 -1.272 6.931 -8.032 1.00 0.64 C ATOM 596 O ARG A 39 -2.215 6.149 -7.911 1.00 0.72 O ATOM 597 CB ARG A 39 -2.284 7.585 -10.291 1.00 0.80 C ATOM 598 CG ARG A 39 -2.111 8.287 -11.650 1.00 1.46 C ATOM 599 CD ARG A 39 -1.870 9.803 -11.576 1.00 1.91 C ATOM 600 NE ARG A 39 -3.027 10.521 -11.014 1.00 2.54 N ATOM 601 CZ ARG A 39 -3.099 11.855 -10.867 1.00 3.74 C ATOM 602 NH1 ARG A 39 -2.056 12.621 -11.206 1.00 4.44 N ATOM 603 NH2 ARG A 39 -4.212 12.419 -10.384 1.00 4.84 N ATOM 0 H ARG A 39 0.667 8.608 -9.926 1.00 0.74 H new ATOM 0 HA ARG A 39 -1.241 8.848 -8.917 1.00 0.74 H new ATOM 0 HB2 ARG A 39 -2.376 6.513 -10.463 1.00 0.80 H new ATOM 0 HB3 ARG A 39 -3.221 7.918 -9.845 1.00 0.80 H new ATOM 0 HG2 ARG A 39 -1.274 7.827 -12.175 1.00 1.46 H new ATOM 0 HG3 ARG A 39 -3.002 8.106 -12.251 1.00 1.46 H new ATOM 0 HD2 ARG A 39 -0.990 10.000 -10.965 1.00 1.91 H new ATOM 0 HD3 ARG A 39 -1.657 10.185 -12.574 1.00 1.91 H new ATOM 0 HE ARG A 39 -3.830 9.967 -10.716 1.00 2.54 H new ATOM 0 HH11 ARG A 39 -1.207 12.193 -11.576 1.00 4.44 H new ATOM 0 HH12 ARG A 39 -2.109 13.634 -11.095 1.00 4.44 H new ATOM 0 HH21 ARG A 39 -5.009 11.836 -10.126 1.00 4.84 H new ATOM 0 HH22 ARG A 39 -4.264 13.432 -10.273 1.00 4.84 H new ATOM 617 N ALA A 40 -0.345 7.090 -7.084 1.00 0.51 N ATOM 618 CA ALA A 40 -0.360 6.391 -5.802 1.00 0.43 C ATOM 619 C ALA A 40 -1.617 6.740 -4.998 1.00 0.49 C ATOM 620 O ALA A 40 -2.201 7.808 -5.186 1.00 0.80 O ATOM 621 CB ALA A 40 0.885 6.755 -4.993 1.00 0.45 C ATOM 0 H ALA A 40 0.450 7.720 -7.190 1.00 0.51 H new ATOM 0 HA ALA A 40 -0.365 5.319 -6.002 1.00 0.43 H new ATOM 0 HB1 ALA A 40 0.865 6.229 -4.038 1.00 0.45 H new ATOM 0 HB2 ALA A 40 1.777 6.466 -5.548 1.00 0.45 H new ATOM 0 HB3 ALA A 40 0.901 7.830 -4.815 1.00 0.45 H new ATOM 627 N LYS A 41 -2.010 5.857 -4.076 1.00 0.39 N ATOM 628 CA LYS A 41 -2.975 6.156 -3.030 1.00 0.38 C ATOM 629 C LYS A 41 -2.257 6.456 -1.717 1.00 0.33 C ATOM 630 O LYS A 41 -1.039 6.628 -1.689 1.00 0.45 O ATOM 631 CB LYS A 41 -3.945 4.981 -2.893 1.00 0.48 C ATOM 632 CG LYS A 41 -4.766 4.809 -4.157 1.00 0.86 C ATOM 633 CD LYS A 41 -5.627 6.053 -4.392 1.00 1.06 C ATOM 634 CE LYS A 41 -6.850 5.589 -5.167 1.00 1.34 C ATOM 635 NZ LYS A 41 -7.691 6.711 -5.623 1.00 2.12 N ATOM 0 H LYS A 41 -1.657 4.901 -4.040 1.00 0.39 H new ATOM 0 HA LYS A 41 -3.547 7.045 -3.294 1.00 0.38 H new ATOM 0 HB2 LYS A 41 -3.389 4.066 -2.688 1.00 0.48 H new ATOM 0 HB3 LYS A 41 -4.608 5.148 -2.044 1.00 0.48 H new ATOM 0 HG2 LYS A 41 -4.107 4.646 -5.010 1.00 0.86 H new ATOM 0 HG3 LYS A 41 -5.401 3.927 -4.071 1.00 0.86 H new ATOM 0 HD2 LYS A 41 -5.917 6.509 -3.445 1.00 1.06 H new ATOM 0 HD3 LYS A 41 -5.075 6.807 -4.953 1.00 1.06 H new ATOM 0 HE2 LYS A 41 -6.529 5.006 -6.030 1.00 1.34 H new ATOM 0 HE3 LYS A 41 -7.444 4.926 -4.538 1.00 1.34 H new ATOM 0 HZ1 LYS A 41 -8.510 6.341 -6.145 1.00 2.12 H new ATOM 0 HZ2 LYS A 41 -8.022 7.254 -4.800 1.00 2.12 H new ATOM 0 HZ3 LYS A 41 -7.135 7.331 -6.246 1.00 2.12 H new ATOM 649 N ARG A 42 -3.029 6.552 -0.633 1.00 0.31 N ATOM 650 CA ARG A 42 -2.489 6.855 0.683 1.00 0.32 C ATOM 651 C ARG A 42 -1.861 5.599 1.275 1.00 0.35 C ATOM 652 O ARG A 42 -0.785 5.655 1.868 1.00 0.46 O ATOM 653 CB ARG A 42 -3.598 7.398 1.588 1.00 0.37 C ATOM 654 CG ARG A 42 -4.058 8.777 1.108 1.00 0.50 C ATOM 655 CD ARG A 42 -5.306 9.221 1.871 1.00 1.21 C ATOM 656 NE ARG A 42 -6.471 8.425 1.451 1.00 2.69 N ATOM 657 CZ ARG A 42 -7.748 8.731 1.714 1.00 3.68 C ATOM 658 NH1 ARG A 42 -8.032 9.800 2.473 1.00 3.56 N ATOM 659 NH2 ARG A 42 -8.718 7.944 1.233 1.00 5.33 N ATOM 0 H ARG A 42 -4.041 6.422 -0.648 1.00 0.31 H new ATOM 0 HA ARG A 42 -1.717 7.620 0.599 1.00 0.32 H new ATOM 0 HB2 ARG A 42 -4.442 6.708 1.592 1.00 0.37 H new ATOM 0 HB3 ARG A 42 -3.237 7.466 2.614 1.00 0.37 H new ATOM 0 HG2 ARG A 42 -3.259 9.504 1.252 1.00 0.50 H new ATOM 0 HG3 ARG A 42 -4.270 8.744 0.039 1.00 0.50 H new ATOM 0 HD2 ARG A 42 -5.145 9.106 2.943 1.00 1.21 H new ATOM 0 HD3 ARG A 42 -5.495 10.279 1.689 1.00 1.21 H new ATOM 0 HE ARG A 42 -6.292 7.574 0.918 1.00 2.69 H new ATOM 0 HH11 ARG A 42 -7.277 10.375 2.847 1.00 3.56 H new ATOM 0 HH12 ARG A 42 -9.003 10.038 2.676 1.00 3.56 H new ATOM 0 HH21 ARG A 42 -8.480 7.124 0.675 1.00 5.33 H new ATOM 0 HH22 ARG A 42 -9.695 8.164 1.425 1.00 5.33 H new ATOM 673 N ASN A 43 -2.531 4.461 1.111 1.00 0.39 N ATOM 674 CA ASN A 43 -2.133 3.183 1.683 1.00 0.52 C ATOM 675 C ASN A 43 -0.997 2.548 0.874 1.00 0.52 C ATOM 676 O ASN A 43 -1.105 1.415 0.411 1.00 0.73 O ATOM 677 CB ASN A 43 -3.397 2.326 1.704 1.00 0.64 C ATOM 678 CG ASN A 43 -3.326 1.099 2.589 1.00 0.97 C ATOM 679 OD1 ASN A 43 -2.393 0.929 3.370 1.00 1.88 O ATOM 680 ND2 ASN A 43 -4.341 0.248 2.492 1.00 0.55 N ATOM 0 H ASN A 43 -3.388 4.404 0.561 1.00 0.39 H new ATOM 0 HA ASN A 43 -1.733 3.291 2.691 1.00 0.52 H new ATOM 0 HB2 ASN A 43 -4.232 2.945 2.034 1.00 0.64 H new ATOM 0 HB3 ASN A 43 -3.619 2.008 0.685 1.00 0.64 H new ATOM 0 HD21 ASN A 43 -4.366 -0.585 3.080 1.00 0.55 H new ATOM 0 HD22 ASN A 43 -5.096 0.428 1.830 1.00 0.55 H new ATOM 687 N ASN A 44 0.087 3.308 0.682 1.00 0.38 N ATOM 688 CA ASN A 44 1.185 3.000 -0.224 1.00 0.36 C ATOM 689 C ASN A 44 2.485 3.294 0.512 1.00 0.35 C ATOM 690 O ASN A 44 3.043 4.387 0.389 1.00 0.57 O ATOM 691 CB ASN A 44 1.104 3.854 -1.504 1.00 0.42 C ATOM 692 CG ASN A 44 0.005 3.416 -2.469 1.00 1.73 C ATOM 693 OD1 ASN A 44 -1.171 3.435 -2.137 1.00 3.40 O ATOM 694 ND2 ASN A 44 0.359 3.052 -3.702 1.00 1.46 N ATOM 0 H ASN A 44 0.223 4.189 1.177 1.00 0.38 H new ATOM 0 HA ASN A 44 1.133 1.953 -0.524 1.00 0.36 H new ATOM 0 HB2 ASN A 44 0.936 4.894 -1.225 1.00 0.42 H new ATOM 0 HB3 ASN A 44 2.064 3.813 -2.019 1.00 0.42 H new ATOM 0 HD21 ASN A 44 -0.355 2.785 -4.380 1.00 1.46 H new ATOM 0 HD22 ASN A 44 1.344 3.040 -3.967 1.00 1.46 H new ATOM 701 N PHE A 45 3.013 2.306 1.229 1.00 0.25 N ATOM 702 CA PHE A 45 4.197 2.443 2.069 1.00 0.26 C ATOM 703 C PHE A 45 5.404 1.780 1.402 1.00 0.29 C ATOM 704 O PHE A 45 5.267 1.187 0.327 1.00 0.39 O ATOM 705 CB PHE A 45 3.871 1.868 3.448 1.00 0.30 C ATOM 706 CG PHE A 45 2.556 2.398 4.000 1.00 0.32 C ATOM 707 CD1 PHE A 45 2.385 3.784 4.180 1.00 0.46 C ATOM 708 CD2 PHE A 45 1.465 1.535 4.226 1.00 0.41 C ATOM 709 CE1 PHE A 45 1.155 4.290 4.628 1.00 0.53 C ATOM 710 CE2 PHE A 45 0.293 2.028 4.824 1.00 0.43 C ATOM 711 CZ PHE A 45 0.145 3.406 5.043 1.00 0.37 C ATOM 0 H PHE A 45 2.619 1.365 1.242 1.00 0.25 H new ATOM 0 HA PHE A 45 4.471 3.490 2.197 1.00 0.26 H new ATOM 0 HB2 PHE A 45 3.823 0.781 3.384 1.00 0.30 H new ATOM 0 HB3 PHE A 45 4.677 2.111 4.140 1.00 0.30 H new ATOM 0 HD1 PHE A 45 3.202 4.459 3.973 1.00 0.46 H new ATOM 0 HD2 PHE A 45 1.530 0.496 3.940 1.00 0.41 H new ATOM 0 HE1 PHE A 45 0.985 5.356 4.654 1.00 0.53 H new ATOM 0 HE2 PHE A 45 -0.493 1.347 5.115 1.00 0.43 H new ATOM 0 HZ PHE A 45 -0.742 3.786 5.529 1.00 0.37 H new ATOM 721 N LYS A 46 6.592 1.973 1.981 1.00 0.32 N ATOM 722 CA LYS A 46 7.867 1.456 1.480 1.00 0.38 C ATOM 723 C LYS A 46 8.308 0.224 2.261 1.00 0.36 C ATOM 724 O LYS A 46 9.036 -0.610 1.731 1.00 0.52 O ATOM 725 CB LYS A 46 8.963 2.509 1.663 1.00 0.58 C ATOM 726 CG LYS A 46 8.702 3.780 0.853 1.00 1.29 C ATOM 727 CD LYS A 46 9.892 4.038 -0.081 1.00 1.44 C ATOM 728 CE LYS A 46 9.714 5.333 -0.884 1.00 2.57 C ATOM 729 NZ LYS A 46 10.875 5.596 -1.762 1.00 3.46 N ATOM 0 H LYS A 46 6.696 2.512 2.841 1.00 0.32 H new ATOM 0 HA LYS A 46 7.722 1.205 0.429 1.00 0.38 H new ATOM 0 HB2 LYS A 46 9.041 2.766 2.719 1.00 0.58 H new ATOM 0 HB3 LYS A 46 9.922 2.085 1.366 1.00 0.58 H new ATOM 0 HG2 LYS A 46 7.786 3.674 0.273 1.00 1.29 H new ATOM 0 HG3 LYS A 46 8.559 4.629 1.522 1.00 1.29 H new ATOM 0 HD2 LYS A 46 10.809 4.097 0.506 1.00 1.44 H new ATOM 0 HD3 LYS A 46 10.005 3.198 -0.766 1.00 1.44 H new ATOM 0 HE2 LYS A 46 8.809 5.265 -1.488 1.00 2.57 H new ATOM 0 HE3 LYS A 46 9.578 6.170 -0.199 1.00 2.57 H new ATOM 0 HZ1 LYS A 46 10.719 6.479 -2.289 1.00 3.46 H new ATOM 0 HZ2 LYS A 46 11.735 5.685 -1.183 1.00 3.46 H new ATOM 0 HZ3 LYS A 46 10.989 4.809 -2.432 1.00 3.46 H new ATOM 743 N SER A 47 7.925 0.156 3.535 1.00 0.32 N ATOM 744 CA SER A 47 8.314 -0.908 4.441 1.00 0.37 C ATOM 745 C SER A 47 7.131 -1.228 5.350 1.00 0.31 C ATOM 746 O SER A 47 6.252 -0.382 5.549 1.00 0.32 O ATOM 747 CB SER A 47 9.516 -0.444 5.271 1.00 0.50 C ATOM 748 OG SER A 47 9.092 0.547 6.182 1.00 0.55 O ATOM 0 H SER A 47 7.323 0.856 3.969 1.00 0.32 H new ATOM 0 HA SER A 47 8.595 -1.803 3.886 1.00 0.37 H new ATOM 0 HB2 SER A 47 9.951 -1.287 5.808 1.00 0.50 H new ATOM 0 HB3 SER A 47 10.293 -0.047 4.618 1.00 0.50 H new ATOM 0 HG SER A 47 9.655 1.343 6.084 1.00 0.55 H new ATOM 754 N ALA A 48 7.121 -2.434 5.929 1.00 0.29 N ATOM 755 CA ALA A 48 6.141 -2.767 6.951 1.00 0.28 C ATOM 756 C ALA A 48 6.328 -1.878 8.177 1.00 0.29 C ATOM 757 O ALA A 48 5.341 -1.434 8.751 1.00 0.29 O ATOM 758 CB ALA A 48 6.162 -4.254 7.314 1.00 0.29 C ATOM 0 H ALA A 48 7.776 -3.184 5.706 1.00 0.29 H new ATOM 0 HA ALA A 48 5.151 -2.572 6.538 1.00 0.28 H new ATOM 0 HB1 ALA A 48 5.413 -4.452 8.081 1.00 0.29 H new ATOM 0 HB2 ALA A 48 5.940 -4.848 6.428 1.00 0.29 H new ATOM 0 HB3 ALA A 48 7.148 -4.522 7.693 1.00 0.29 H new ATOM 764 N GLU A 49 7.579 -1.586 8.543 1.00 0.37 N ATOM 765 CA GLU A 49 7.910 -0.605 9.564 1.00 0.41 C ATOM 766 C GLU A 49 7.100 0.671 9.348 1.00 0.34 C ATOM 767 O GLU A 49 6.277 1.043 10.181 1.00 0.38 O ATOM 768 CB GLU A 49 9.411 -0.293 9.492 1.00 0.63 C ATOM 769 CG GLU A 49 10.261 -1.443 10.044 1.00 1.81 C ATOM 770 CD GLU A 49 10.201 -1.540 11.566 1.00 2.46 C ATOM 771 OE1 GLU A 49 9.752 -0.555 12.194 1.00 2.83 O ATOM 772 OE2 GLU A 49 10.617 -2.603 12.072 1.00 3.58 O ATOM 0 H GLU A 49 8.397 -2.034 8.129 1.00 0.37 H new ATOM 0 HA GLU A 49 7.667 -1.007 10.547 1.00 0.41 H new ATOM 0 HB2 GLU A 49 9.692 -0.098 8.457 1.00 0.63 H new ATOM 0 HB3 GLU A 49 9.620 0.616 10.056 1.00 0.63 H new ATOM 0 HG2 GLU A 49 9.920 -2.383 9.610 1.00 1.81 H new ATOM 0 HG3 GLU A 49 11.297 -1.306 9.733 1.00 1.81 H new ATOM 779 N ASP A 50 7.333 1.345 8.222 1.00 0.34 N ATOM 780 CA ASP A 50 6.753 2.655 7.958 1.00 0.36 C ATOM 781 C ASP A 50 5.231 2.546 7.924 1.00 0.28 C ATOM 782 O ASP A 50 4.535 3.366 8.523 1.00 0.30 O ATOM 783 CB ASP A 50 7.313 3.279 6.668 1.00 0.51 C ATOM 784 CG ASP A 50 8.802 3.583 6.763 1.00 1.94 C ATOM 785 OD1 ASP A 50 9.188 4.286 7.722 1.00 3.00 O ATOM 786 OD2 ASP A 50 9.516 3.111 5.848 1.00 3.05 O ATOM 0 H ASP A 50 7.928 0.996 7.471 1.00 0.34 H new ATOM 0 HA ASP A 50 7.033 3.329 8.768 1.00 0.36 H new ATOM 0 HB2 ASP A 50 7.137 2.599 5.834 1.00 0.51 H new ATOM 0 HB3 ASP A 50 6.771 4.199 6.449 1.00 0.51 H new ATOM 791 N CYS A 51 4.713 1.515 7.249 1.00 0.25 N ATOM 792 CA CYS A 51 3.289 1.199 7.255 1.00 0.21 C ATOM 793 C CYS A 51 2.713 1.153 8.675 1.00 0.23 C ATOM 794 O CYS A 51 1.770 1.876 8.995 1.00 0.30 O ATOM 795 CB CYS A 51 3.066 -0.132 6.535 1.00 0.22 C ATOM 796 SG CYS A 51 1.437 -0.870 6.780 1.00 0.41 S ATOM 0 H CYS A 51 5.274 0.878 6.684 1.00 0.25 H new ATOM 0 HA CYS A 51 2.760 1.994 6.730 1.00 0.21 H new ATOM 0 HB2 CYS A 51 3.222 0.020 5.467 1.00 0.22 H new ATOM 0 HB3 CYS A 51 3.823 -0.841 6.871 1.00 0.22 H new ATOM 801 N MET A 52 3.280 0.319 9.546 1.00 0.24 N ATOM 802 CA MET A 52 2.777 0.128 10.902 1.00 0.34 C ATOM 803 C MET A 52 2.945 1.404 11.729 1.00 0.42 C ATOM 804 O MET A 52 2.072 1.788 12.501 1.00 0.57 O ATOM 805 CB MET A 52 3.477 -1.073 11.557 1.00 0.48 C ATOM 806 CG MET A 52 2.470 -2.033 12.201 1.00 1.12 C ATOM 807 SD MET A 52 3.111 -3.664 12.655 1.00 1.61 S ATOM 808 CE MET A 52 3.363 -4.402 11.025 1.00 2.25 C ATOM 0 H MET A 52 4.103 -0.243 9.329 1.00 0.24 H new ATOM 0 HA MET A 52 1.709 -0.087 10.858 1.00 0.34 H new ATOM 0 HB2 MET A 52 4.061 -1.607 10.808 1.00 0.48 H new ATOM 0 HB3 MET A 52 4.177 -0.718 12.314 1.00 0.48 H new ATOM 0 HG2 MET A 52 2.068 -1.560 13.097 1.00 1.12 H new ATOM 0 HG3 MET A 52 1.637 -2.170 11.512 1.00 1.12 H new ATOM 0 HE1 MET A 52 3.585 -5.463 11.136 1.00 2.25 H new ATOM 0 HE2 MET A 52 2.460 -4.281 10.427 1.00 2.25 H new ATOM 0 HE3 MET A 52 4.197 -3.907 10.527 1.00 2.25 H new ATOM 818 N ARG A 53 4.071 2.086 11.552 1.00 0.42 N ATOM 819 CA ARG A 53 4.308 3.380 12.176 1.00 0.49 C ATOM 820 C ARG A 53 3.246 4.400 11.732 1.00 0.48 C ATOM 821 O ARG A 53 2.833 5.237 12.528 1.00 0.59 O ATOM 822 CB ARG A 53 5.745 3.834 11.885 1.00 0.63 C ATOM 823 CG ARG A 53 6.748 2.933 12.629 1.00 1.68 C ATOM 824 CD ARG A 53 8.160 3.014 12.034 1.00 2.37 C ATOM 825 NE ARG A 53 8.687 4.386 11.992 1.00 1.73 N ATOM 826 CZ ARG A 53 9.162 5.062 13.048 1.00 2.26 C ATOM 827 NH1 ARG A 53 9.161 4.489 14.257 1.00 2.68 N ATOM 828 NH2 ARG A 53 9.631 6.305 12.894 1.00 3.44 N ATOM 0 H ARG A 53 4.843 1.757 10.973 1.00 0.42 H new ATOM 0 HA ARG A 53 4.209 3.296 13.258 1.00 0.49 H new ATOM 0 HB2 ARG A 53 5.936 3.795 10.813 1.00 0.63 H new ATOM 0 HB3 ARG A 53 5.877 4.871 12.195 1.00 0.63 H new ATOM 0 HG2 ARG A 53 6.782 3.222 13.679 1.00 1.68 H new ATOM 0 HG3 ARG A 53 6.400 1.901 12.594 1.00 1.68 H new ATOM 0 HD2 ARG A 53 8.833 2.390 12.622 1.00 2.37 H new ATOM 0 HD3 ARG A 53 8.147 2.604 11.024 1.00 2.37 H new ATOM 0 HE ARG A 53 8.692 4.861 11.089 1.00 1.73 H new ATOM 0 HH11 ARG A 53 8.800 3.542 14.372 1.00 2.68 H new ATOM 0 HH12 ARG A 53 9.521 4.999 15.063 1.00 2.68 H new ATOM 0 HH21 ARG A 53 9.628 6.741 11.972 1.00 3.44 H new ATOM 0 HH22 ARG A 53 9.992 6.817 13.699 1.00 3.44 H new ATOM 842 N THR A 54 2.786 4.320 10.479 1.00 0.41 N ATOM 843 CA THR A 54 1.728 5.180 9.952 1.00 0.40 C ATOM 844 C THR A 54 0.343 4.772 10.492 1.00 0.40 C ATOM 845 O THR A 54 -0.481 5.630 10.805 1.00 0.51 O ATOM 846 CB THR A 54 1.793 5.160 8.412 1.00 0.46 C ATOM 847 OG1 THR A 54 3.061 5.618 7.994 1.00 0.59 O ATOM 848 CG2 THR A 54 0.739 6.061 7.766 1.00 0.56 C ATOM 0 H THR A 54 3.143 3.649 9.798 1.00 0.41 H new ATOM 0 HA THR A 54 1.885 6.204 10.293 1.00 0.40 H new ATOM 0 HB THR A 54 1.608 4.132 8.101 1.00 0.46 H new ATOM 0 HG1 THR A 54 3.701 4.876 8.018 1.00 0.59 H new ATOM 0 HG21 THR A 54 0.831 6.008 6.681 1.00 0.56 H new ATOM 0 HG22 THR A 54 -0.256 5.728 8.063 1.00 0.56 H new ATOM 0 HG23 THR A 54 0.890 7.090 8.093 1.00 0.56 H new ATOM 856 N CYS A 55 0.053 3.470 10.510 1.00 0.43 N ATOM 857 CA CYS A 55 -1.285 2.902 10.676 1.00 0.50 C ATOM 858 C CYS A 55 -1.147 1.401 10.978 1.00 1.54 C ATOM 859 O CYS A 55 -1.664 0.546 10.262 1.00 3.17 O ATOM 860 CB CYS A 55 -2.180 3.088 9.434 1.00 1.20 C ATOM 861 SG CYS A 55 -3.843 2.391 9.707 1.00 1.55 S ATOM 0 H CYS A 55 0.772 2.755 10.405 1.00 0.43 H new ATOM 0 HA CYS A 55 -1.767 3.433 11.497 1.00 0.50 H new ATOM 0 HB2 CYS A 55 -2.262 4.149 9.198 1.00 1.20 H new ATOM 0 HB3 CYS A 55 -1.717 2.605 8.574 1.00 1.20 H new