USER MOD reduce.3.24.130724 H: found=0, std=0, add=404, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 404 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 7 LYS NZ :NH3+ -167:sc= 0.802 (180deg=0.701) USER MOD Single : A 17 SER OG : rot 180:sc= 0.0423 USER MOD Single : A 18 ASN : amide:sc= -0.0197 X(o=-0.02,f=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= 0.417 K(o=0.42,f=-15!) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot 53:sc= 0.11 USER MOD Single : A 43 HIS : no HD1:sc= -0.037 X(o=-0.037,f=0) USER MOD Single : A 44 THR OG1 : rot -49:sc= 0 USER MOD Single : A 48 TYR OH : rot 18:sc= 1.21 USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot 180:sc= 0.0938 USER MOD Single : A 51 SER OG : rot 180:sc= 0.0527 USER MOD Single : A 52 TYR OH : rot 146:sc= 0.281 USER MOD Single : A 57 ASN : amide:sc= -0.0255 K(o=-0.026,f=-0.9) USER MOD ----------------------------------------------------------------- ATOM 36 N ARG A 3 -6.744 7.870 5.489 1.00 4.01 N ATOM 37 CA ARG A 3 -5.297 7.981 5.504 1.00 2.85 C ATOM 38 C ARG A 3 -4.731 6.574 5.268 1.00 2.64 C ATOM 39 O ARG A 3 -4.392 5.853 6.208 1.00 3.46 O ATOM 40 CB ARG A 3 -4.856 8.592 6.842 1.00 3.96 C ATOM 41 CG ARG A 3 -3.415 9.102 6.769 1.00 4.38 C ATOM 42 CD ARG A 3 -2.936 9.748 8.077 1.00 5.77 C ATOM 43 NE ARG A 3 -3.049 8.853 9.247 1.00 7.45 N ATOM 44 CZ ARG A 3 -2.248 8.909 10.322 1.00 8.92 C ATOM 45 NH1 ARG A 3 -1.394 9.922 10.451 1.00 9.05 N ATOM 46 NH2 ARG A 3 -2.268 7.959 11.257 1.00 10.63 N ATOM 0 HA ARG A 3 -4.920 8.640 4.722 1.00 2.85 H new ATOM 0 HB2 ARG A 3 -5.522 9.413 7.107 1.00 3.96 H new ATOM 0 HB3 ARG A 3 -4.941 7.845 7.631 1.00 3.96 H new ATOM 0 HG2 ARG A 3 -2.755 8.272 6.518 1.00 4.38 H new ATOM 0 HG3 ARG A 3 -3.334 9.829 5.961 1.00 4.38 H new ATOM 0 HD2 ARG A 3 -1.897 10.056 7.963 1.00 5.77 H new ATOM 0 HD3 ARG A 3 -3.517 10.651 8.262 1.00 5.77 H new ATOM 0 HE ARG A 3 -3.784 8.146 9.237 1.00 7.45 H new ATOM 0 HH11 ARG A 3 -1.352 10.648 9.736 1.00 9.05 H new ATOM 0 HH12 ARG A 3 -0.782 9.972 11.265 1.00 9.05 H new ATOM 0 HH21 ARG A 3 -2.903 7.166 11.165 1.00 10.63 H new ATOM 0 HH22 ARG A 3 -1.649 8.025 12.065 1.00 10.63 H new ATOM 60 N LEU A 4 -4.676 6.172 4.003 1.00 2.00 N ATOM 61 CA LEU A 4 -4.034 4.955 3.534 1.00 1.82 C ATOM 62 C LEU A 4 -2.878 5.332 2.625 1.00 1.54 C ATOM 63 O LEU A 4 -1.730 5.090 2.974 1.00 2.04 O ATOM 64 CB LEU A 4 -5.044 4.108 2.754 1.00 2.07 C ATOM 65 CG LEU A 4 -6.106 3.509 3.669 1.00 2.52 C ATOM 66 CD1 LEU A 4 -7.318 3.137 2.807 1.00 2.55 C ATOM 67 CD2 LEU A 4 -5.576 2.287 4.439 1.00 2.87 C ATOM 0 H LEU A 4 -5.097 6.711 3.246 1.00 2.00 H new ATOM 0 HA LEU A 4 -3.667 4.379 4.383 1.00 1.82 H new ATOM 0 HB2 LEU A 4 -5.525 4.724 1.994 1.00 2.07 H new ATOM 0 HB3 LEU A 4 -4.520 3.307 2.232 1.00 2.07 H new ATOM 0 HG LEU A 4 -6.391 4.243 4.423 1.00 2.52 H new ATOM 0 HD11 LEU A 4 -8.095 2.705 3.438 1.00 2.55 H new ATOM 0 HD12 LEU A 4 -7.704 4.031 2.317 1.00 2.55 H new ATOM 0 HD13 LEU A 4 -7.018 2.410 2.052 1.00 2.55 H new ATOM 0 HD21 LEU A 4 -6.364 1.891 5.079 1.00 2.87 H new ATOM 0 HD22 LEU A 4 -5.262 1.519 3.732 1.00 2.87 H new ATOM 0 HD23 LEU A 4 -4.725 2.584 5.052 1.00 2.87 H new ATOM 79 N CYS A 5 -3.208 5.916 1.465 1.00 1.58 N ATOM 80 CA CYS A 5 -2.293 6.113 0.346 1.00 1.44 C ATOM 81 C CYS A 5 -0.935 6.576 0.844 1.00 1.09 C ATOM 82 O CYS A 5 0.108 6.079 0.446 1.00 0.97 O ATOM 83 CB CYS A 5 -2.820 7.186 -0.618 1.00 1.75 C ATOM 84 SG CYS A 5 -1.514 7.819 -1.705 1.00 1.56 S ATOM 0 H CYS A 5 -4.146 6.272 1.280 1.00 1.58 H new ATOM 0 HA CYS A 5 -2.209 5.156 -0.169 1.00 1.44 H new ATOM 0 HB2 CYS A 5 -3.624 6.767 -1.223 1.00 1.75 H new ATOM 0 HB3 CYS A 5 -3.247 8.010 -0.046 1.00 1.75 H new ATOM 89 N ILE A 6 -0.942 7.599 1.673 1.00 1.31 N ATOM 90 CA ILE A 6 0.267 8.253 2.091 1.00 1.45 C ATOM 91 C ILE A 6 0.722 7.573 3.371 1.00 1.50 C ATOM 92 O ILE A 6 0.158 7.849 4.427 1.00 1.94 O ATOM 93 CB ILE A 6 -0.036 9.738 2.257 1.00 2.03 C ATOM 94 CG1 ILE A 6 -0.684 10.246 0.956 1.00 2.35 C ATOM 95 CG2 ILE A 6 1.280 10.460 2.560 1.00 2.37 C ATOM 96 CD1 ILE A 6 -1.287 11.620 1.146 1.00 2.34 C ATOM 0 H ILE A 6 -1.792 7.997 2.073 1.00 1.31 H new ATOM 0 HA ILE A 6 1.078 8.175 1.367 1.00 1.45 H new ATOM 0 HB ILE A 6 -0.728 9.925 3.078 1.00 2.03 H new ATOM 0 HG12 ILE A 6 0.064 10.280 0.164 1.00 2.35 H new ATOM 0 HG13 ILE A 6 -1.457 9.548 0.635 1.00 2.35 H new ATOM 0 HG21 ILE A 6 1.090 11.526 2.683 1.00 2.37 H new ATOM 0 HG22 ILE A 6 1.712 10.060 3.477 1.00 2.37 H new ATOM 0 HG23 ILE A 6 1.976 10.309 1.735 1.00 2.37 H new ATOM 0 HD11 ILE A 6 -1.737 11.952 0.211 1.00 2.34 H new ATOM 0 HD12 ILE A 6 -2.052 11.578 1.922 1.00 2.34 H new ATOM 0 HD13 ILE A 6 -0.507 12.322 1.443 1.00 2.34 H new ATOM 108 N LYS A 7 1.732 6.705 3.250 1.00 1.42 N ATOM 109 CA LYS A 7 2.187 5.764 4.271 1.00 1.60 C ATOM 110 C LYS A 7 2.206 6.438 5.653 1.00 2.17 C ATOM 111 O LYS A 7 3.152 7.170 5.949 1.00 2.57 O ATOM 112 CB LYS A 7 3.582 5.242 3.862 1.00 2.14 C ATOM 113 CG LYS A 7 4.228 4.365 4.952 1.00 2.64 C ATOM 114 CD LYS A 7 5.744 4.191 4.798 1.00 3.70 C ATOM 115 CE LYS A 7 6.164 2.806 4.291 1.00 3.43 C ATOM 116 NZ LYS A 7 7.614 2.579 4.451 1.00 4.66 N ATOM 0 H LYS A 7 2.280 6.639 2.392 1.00 1.42 H new ATOM 0 HA LYS A 7 1.502 4.920 4.345 1.00 1.60 H new ATOM 0 HB2 LYS A 7 3.495 4.665 2.941 1.00 2.14 H new ATOM 0 HB3 LYS A 7 4.234 6.088 3.648 1.00 2.14 H new ATOM 0 HG2 LYS A 7 4.021 4.805 5.927 1.00 2.64 H new ATOM 0 HG3 LYS A 7 3.757 3.382 4.939 1.00 2.64 H new ATOM 0 HD2 LYS A 7 6.118 4.948 4.109 1.00 3.70 H new ATOM 0 HD3 LYS A 7 6.220 4.374 5.761 1.00 3.70 H new ATOM 0 HE2 LYS A 7 5.614 2.038 4.835 1.00 3.43 H new ATOM 0 HE3 LYS A 7 5.895 2.707 3.239 1.00 3.43 H new ATOM 0 HZ1 LYS A 7 7.896 1.739 3.906 1.00 4.66 H new ATOM 0 HZ2 LYS A 7 8.136 3.409 4.103 1.00 4.66 H new ATOM 0 HZ3 LYS A 7 7.833 2.429 5.457 1.00 4.66 H new ATOM 130 N PRO A 8 1.204 6.204 6.512 1.00 3.34 N ATOM 131 CA PRO A 8 1.048 6.939 7.755 1.00 4.53 C ATOM 132 C PRO A 8 1.312 6.007 8.923 1.00 4.48 C ATOM 133 O PRO A 8 0.524 5.875 9.862 1.00 5.66 O ATOM 134 CB PRO A 8 -0.410 7.341 7.708 1.00 6.22 C ATOM 135 CG PRO A 8 -1.067 6.057 7.184 1.00 6.22 C ATOM 136 CD PRO A 8 -0.023 5.467 6.235 1.00 4.42 C ATOM 0 HA PRO A 8 1.724 7.786 7.871 1.00 4.53 H new ATOM 0 HB2 PRO A 8 -0.789 7.624 8.690 1.00 6.22 H new ATOM 0 HB3 PRO A 8 -0.580 8.189 7.044 1.00 6.22 H new ATOM 0 HG2 PRO A 8 -1.302 5.369 7.996 1.00 6.22 H new ATOM 0 HG3 PRO A 8 -2.002 6.270 6.666 1.00 6.22 H new ATOM 0 HD2 PRO A 8 0.110 4.400 6.411 1.00 4.42 H new ATOM 0 HD3 PRO A 8 -0.326 5.583 5.194 1.00 4.42 H new ATOM 144 N ARG A 9 2.411 5.293 8.796 1.00 3.59 N ATOM 145 CA ARG A 9 2.689 4.051 9.468 1.00 3.99 C ATOM 146 C ARG A 9 4.021 3.633 8.879 1.00 2.92 C ATOM 147 O ARG A 9 4.084 3.338 7.695 1.00 4.01 O ATOM 148 CB ARG A 9 1.607 2.988 9.173 1.00 5.39 C ATOM 149 CG ARG A 9 1.211 2.153 10.393 1.00 6.85 C ATOM 150 CD ARG A 9 2.419 1.680 11.216 1.00 7.29 C ATOM 151 NE ARG A 9 2.030 0.761 12.289 1.00 8.44 N ATOM 152 CZ ARG A 9 1.383 1.112 13.409 1.00 9.41 C ATOM 153 NH1 ARG A 9 0.890 2.345 13.559 1.00 9.66 N ATOM 154 NH2 ARG A 9 1.235 0.221 14.379 1.00 10.55 N ATOM 0 H ARG A 9 3.174 5.585 8.185 1.00 3.59 H new ATOM 0 HA ARG A 9 2.704 4.156 10.553 1.00 3.99 H new ATOM 0 HB2 ARG A 9 0.720 3.486 8.782 1.00 5.39 H new ATOM 0 HB3 ARG A 9 1.970 2.321 8.391 1.00 5.39 H new ATOM 0 HG2 ARG A 9 0.552 2.742 11.031 1.00 6.85 H new ATOM 0 HG3 ARG A 9 0.641 1.284 10.062 1.00 6.85 H new ATOM 0 HD2 ARG A 9 3.134 1.186 10.558 1.00 7.29 H new ATOM 0 HD3 ARG A 9 2.925 2.544 11.646 1.00 7.29 H new ATOM 0 HE ARG A 9 2.271 -0.224 12.174 1.00 8.44 H new ATOM 0 HH11 ARG A 9 1.004 3.034 12.815 1.00 9.66 H new ATOM 0 HH12 ARG A 9 0.400 2.597 14.417 1.00 9.66 H new ATOM 0 HH21 ARG A 9 1.612 -0.720 14.269 1.00 10.55 H new ATOM 0 HH22 ARG A 9 0.744 0.477 15.236 1.00 10.55 H new ATOM 168 N ASP A 10 5.087 3.735 9.660 1.00 2.16 N ATOM 169 CA ASP A 10 6.455 3.514 9.197 1.00 2.41 C ATOM 170 C ASP A 10 6.585 2.269 8.315 1.00 2.39 C ATOM 171 O ASP A 10 7.185 2.340 7.246 1.00 3.69 O ATOM 172 CB ASP A 10 7.402 3.457 10.403 1.00 3.34 C ATOM 173 CG ASP A 10 8.839 3.755 10.046 1.00 4.91 C ATOM 174 OD1 ASP A 10 9.091 4.313 8.958 1.00 5.84 O ATOM 175 OD2 ASP A 10 9.682 3.570 10.944 1.00 5.84 O ATOM 0 H ASP A 10 5.028 3.977 10.649 1.00 2.16 H new ATOM 0 HA ASP A 10 6.737 4.355 8.563 1.00 2.41 H new ATOM 0 HB2 ASP A 10 7.066 4.171 11.155 1.00 3.34 H new ATOM 0 HB3 ASP A 10 7.345 2.467 10.855 1.00 3.34 H new ATOM 180 N TRP A 11 5.941 1.181 8.756 1.00 1.67 N ATOM 181 CA TRP A 11 5.589 0.008 7.957 1.00 1.43 C ATOM 182 C TRP A 11 6.764 -0.513 7.115 1.00 1.46 C ATOM 183 O TRP A 11 7.062 -0.048 6.012 1.00 2.24 O ATOM 184 CB TRP A 11 4.286 0.309 7.206 1.00 1.52 C ATOM 185 CG TRP A 11 3.675 -0.686 6.276 1.00 1.24 C ATOM 186 CD1 TRP A 11 4.318 -1.512 5.423 1.00 1.05 C ATOM 187 CD2 TRP A 11 2.275 -0.744 5.889 1.00 1.32 C ATOM 188 NE1 TRP A 11 3.430 -1.992 4.497 1.00 1.05 N ATOM 189 CE2 TRP A 11 2.177 -1.474 4.676 1.00 1.10 C ATOM 190 CE3 TRP A 11 1.092 -0.155 6.372 1.00 1.68 C ATOM 191 CZ2 TRP A 11 1.008 -1.503 3.918 1.00 1.22 C ATOM 192 CZ3 TRP A 11 -0.140 -0.393 5.727 1.00 1.66 C ATOM 193 CH2 TRP A 11 -0.170 -0.972 4.452 1.00 1.42 C ATOM 0 H TRP A 11 5.638 1.094 9.726 1.00 1.67 H new ATOM 0 HA TRP A 11 5.386 -0.851 8.597 1.00 1.43 H new ATOM 0 HB2 TRP A 11 3.533 0.543 7.959 1.00 1.52 H new ATOM 0 HB3 TRP A 11 4.455 1.219 6.630 1.00 1.52 H new ATOM 0 HD1 TRP A 11 5.369 -1.756 5.464 1.00 1.05 H new ATOM 0 HE1 TRP A 11 3.674 -2.656 3.762 1.00 1.05 H new ATOM 0 HE3 TRP A 11 1.127 0.484 7.242 1.00 1.68 H new ATOM 0 HZ2 TRP A 11 1.012 -1.932 2.927 1.00 1.22 H new ATOM 0 HZ3 TRP A 11 -1.064 -0.128 6.219 1.00 1.66 H new ATOM 0 HH2 TRP A 11 -1.091 -1.008 3.889 1.00 1.42 H new ATOM 204 N ILE A 12 7.401 -1.544 7.660 1.00 1.35 N ATOM 205 CA ILE A 12 8.546 -2.245 7.133 1.00 1.44 C ATOM 206 C ILE A 12 7.997 -3.326 6.202 1.00 1.40 C ATOM 207 O ILE A 12 7.848 -4.492 6.574 1.00 1.92 O ATOM 208 CB ILE A 12 9.382 -2.804 8.303 1.00 1.85 C ATOM 209 CG1 ILE A 12 9.813 -1.674 9.260 1.00 2.34 C ATOM 210 CG2 ILE A 12 10.634 -3.513 7.772 1.00 2.31 C ATOM 211 CD1 ILE A 12 10.445 -2.215 10.543 1.00 2.54 C ATOM 0 H ILE A 12 7.099 -1.935 8.552 1.00 1.35 H new ATOM 0 HA ILE A 12 9.219 -1.602 6.566 1.00 1.44 H new ATOM 0 HB ILE A 12 8.760 -3.515 8.847 1.00 1.85 H new ATOM 0 HG12 ILE A 12 10.525 -1.022 8.753 1.00 2.34 H new ATOM 0 HG13 ILE A 12 8.946 -1.064 9.513 1.00 2.34 H new ATOM 0 HG21 ILE A 12 11.214 -3.902 8.609 1.00 2.31 H new ATOM 0 HG22 ILE A 12 10.338 -4.336 7.122 1.00 2.31 H new ATOM 0 HG23 ILE A 12 11.241 -2.805 7.208 1.00 2.31 H new ATOM 0 HD11 ILE A 12 10.733 -1.383 11.186 1.00 2.54 H new ATOM 0 HD12 ILE A 12 9.725 -2.845 11.065 1.00 2.54 H new ATOM 0 HD13 ILE A 12 11.328 -2.803 10.294 1.00 2.54 H new ATOM 223 N ASP A 13 7.653 -2.900 4.994 1.00 1.29 N ATOM 224 CA ASP A 13 7.543 -3.772 3.822 1.00 1.49 C ATOM 225 C ASP A 13 8.879 -4.476 3.566 1.00 1.43 C ATOM 226 O ASP A 13 9.760 -3.873 2.949 1.00 2.14 O ATOM 227 CB ASP A 13 7.104 -2.981 2.565 1.00 2.21 C ATOM 228 CG ASP A 13 5.794 -3.450 1.956 1.00 3.53 C ATOM 229 OD1 ASP A 13 4.751 -3.317 2.610 1.00 4.60 O ATOM 230 OD2 ASP A 13 5.836 -3.885 0.783 1.00 4.52 O ATOM 0 H ASP A 13 7.438 -1.923 4.793 1.00 1.29 H new ATOM 0 HA ASP A 13 6.776 -4.519 4.028 1.00 1.49 H new ATOM 0 HB2 ASP A 13 7.012 -1.927 2.827 1.00 2.21 H new ATOM 0 HB3 ASP A 13 7.888 -3.055 1.812 1.00 2.21 H new ATOM 235 N GLU A 14 9.059 -5.710 4.036 1.00 1.14 N ATOM 236 CA GLU A 14 10.062 -6.636 3.510 1.00 1.38 C ATOM 237 C GLU A 14 9.390 -7.733 2.680 1.00 1.23 C ATOM 238 O GLU A 14 9.965 -8.228 1.712 1.00 1.65 O ATOM 239 CB GLU A 14 10.885 -7.264 4.637 1.00 1.77 C ATOM 240 CG GLU A 14 11.552 -6.224 5.549 1.00 2.50 C ATOM 241 CD GLU A 14 12.951 -6.638 5.960 1.00 3.44 C ATOM 242 OE1 GLU A 14 13.139 -7.839 6.240 1.00 3.97 O ATOM 243 OE2 GLU A 14 13.835 -5.756 6.012 1.00 4.41 O ATOM 0 H GLU A 14 8.507 -6.099 4.800 1.00 1.14 H new ATOM 0 HA GLU A 14 10.738 -6.067 2.872 1.00 1.38 H new ATOM 0 HB2 GLU A 14 10.238 -7.904 5.238 1.00 1.77 H new ATOM 0 HB3 GLU A 14 11.653 -7.904 4.204 1.00 1.77 H new ATOM 0 HG2 GLU A 14 11.595 -5.265 5.033 1.00 2.50 H new ATOM 0 HG3 GLU A 14 10.941 -6.079 6.440 1.00 2.50 H new ATOM 250 N CYS A 15 8.187 -8.130 3.096 1.00 1.00 N ATOM 251 CA CYS A 15 7.366 -9.131 2.428 1.00 1.06 C ATOM 252 C CYS A 15 7.128 -8.732 0.975 1.00 1.25 C ATOM 253 O CYS A 15 7.257 -7.559 0.629 1.00 1.39 O ATOM 254 CB CYS A 15 6.023 -9.269 3.154 1.00 1.09 C ATOM 255 SG CYS A 15 6.076 -10.145 4.731 1.00 1.85 S ATOM 0 H CYS A 15 7.747 -7.750 3.934 1.00 1.00 H new ATOM 0 HA CYS A 15 7.888 -10.088 2.451 1.00 1.06 H new ATOM 0 HB2 CYS A 15 5.619 -8.271 3.326 1.00 1.09 H new ATOM 0 HB3 CYS A 15 5.325 -9.786 2.495 1.00 1.09 H new ATOM 260 N ASP A 16 6.773 -9.695 0.124 1.00 1.53 N ATOM 261 CA ASP A 16 6.232 -9.440 -1.207 1.00 1.82 C ATOM 262 C ASP A 16 5.041 -10.388 -1.380 1.00 1.56 C ATOM 263 O ASP A 16 4.463 -10.846 -0.392 1.00 1.38 O ATOM 264 CB ASP A 16 7.315 -9.596 -2.298 1.00 2.68 C ATOM 265 CG ASP A 16 7.001 -8.819 -3.573 1.00 3.83 C ATOM 266 OD1 ASP A 16 6.143 -9.273 -4.364 1.00 4.24 O ATOM 267 OD2 ASP A 16 7.631 -7.763 -3.799 1.00 4.98 O ATOM 0 H ASP A 16 6.855 -10.687 0.345 1.00 1.53 H new ATOM 0 HA ASP A 16 5.893 -8.410 -1.314 1.00 1.82 H new ATOM 0 HB2 ASP A 16 8.272 -9.258 -1.901 1.00 2.68 H new ATOM 0 HB3 ASP A 16 7.426 -10.652 -2.542 1.00 2.68 H new ATOM 272 N SER A 17 4.706 -10.726 -2.617 1.00 1.66 N ATOM 273 CA SER A 17 3.773 -11.777 -2.969 1.00 1.65 C ATOM 274 C SER A 17 4.237 -13.135 -2.426 1.00 2.03 C ATOM 275 O SER A 17 5.367 -13.291 -1.970 1.00 2.19 O ATOM 276 CB SER A 17 3.597 -11.797 -4.498 1.00 1.85 C ATOM 277 OG SER A 17 4.796 -11.548 -5.226 1.00 2.71 O ATOM 0 H SER A 17 5.095 -10.254 -3.433 1.00 1.66 H new ATOM 0 HA SER A 17 2.806 -11.576 -2.508 1.00 1.65 H new ATOM 0 HB2 SER A 17 3.200 -12.768 -4.794 1.00 1.85 H new ATOM 0 HB3 SER A 17 2.854 -11.050 -4.777 1.00 1.85 H new ATOM 0 HG SER A 17 4.607 -11.578 -6.187 1.00 2.71 H new ATOM 283 N ASN A 18 3.343 -14.125 -2.464 1.00 2.53 N ATOM 284 CA ASN A 18 3.536 -15.504 -2.019 1.00 3.11 C ATOM 285 C ASN A 18 3.390 -15.608 -0.508 1.00 2.61 C ATOM 286 O ASN A 18 2.703 -16.506 -0.031 1.00 2.75 O ATOM 287 CB ASN A 18 4.834 -16.156 -2.518 1.00 3.70 C ATOM 288 CG ASN A 18 4.912 -17.618 -2.085 1.00 4.26 C ATOM 289 OD1 ASN A 18 5.848 -18.029 -1.411 1.00 5.25 O ATOM 290 ND2 ASN A 18 3.948 -18.441 -2.485 1.00 4.52 N ATOM 0 H ASN A 18 2.403 -13.973 -2.831 1.00 2.53 H new ATOM 0 HA ASN A 18 2.741 -16.084 -2.488 1.00 3.11 H new ATOM 0 HB2 ASN A 18 4.883 -16.092 -3.605 1.00 3.70 H new ATOM 0 HB3 ASN A 18 5.693 -15.611 -2.127 1.00 3.70 H new ATOM 0 HD21 ASN A 18 3.982 -19.428 -2.231 1.00 4.52 H new ATOM 0 HD22 ASN A 18 3.174 -18.085 -3.046 1.00 4.52 H new ATOM 297 N GLU A 19 3.971 -14.662 0.228 1.00 2.23 N ATOM 298 CA GLU A 19 3.699 -14.492 1.646 1.00 1.87 C ATOM 299 C GLU A 19 2.198 -14.193 1.834 1.00 2.59 C ATOM 300 O GLU A 19 1.504 -13.821 0.884 1.00 3.94 O ATOM 301 CB GLU A 19 4.662 -13.434 2.209 1.00 1.55 C ATOM 302 CG GLU A 19 4.718 -13.376 3.745 1.00 2.15 C ATOM 303 CD GLU A 19 3.516 -12.668 4.343 1.00 4.17 C ATOM 304 OE1 GLU A 19 3.124 -11.641 3.751 1.00 5.53 O ATOM 305 OE2 GLU A 19 2.910 -13.236 5.279 1.00 5.02 O ATOM 0 H GLU A 19 4.644 -13.993 -0.147 1.00 2.23 H new ATOM 0 HA GLU A 19 3.888 -15.397 2.223 1.00 1.87 H new ATOM 0 HB2 GLU A 19 5.664 -13.634 1.829 1.00 1.55 H new ATOM 0 HB3 GLU A 19 4.367 -12.455 1.831 1.00 1.55 H new ATOM 0 HG2 GLU A 19 4.773 -14.390 4.142 1.00 2.15 H new ATOM 0 HG3 GLU A 19 5.629 -12.863 4.053 1.00 2.15 H new ATOM 312 N GLY A 20 1.676 -14.445 3.031 1.00 2.28 N ATOM 313 CA GLY A 20 0.257 -14.453 3.331 1.00 3.28 C ATOM 314 C GLY A 20 -0.364 -13.072 3.539 1.00 2.56 C ATOM 315 O GLY A 20 -1.570 -13.002 3.785 1.00 3.40 O ATOM 0 H GLY A 20 2.254 -14.656 3.844 1.00 2.28 H new ATOM 0 HA2 GLY A 20 -0.269 -14.953 2.518 1.00 3.28 H new ATOM 0 HA3 GLY A 20 0.094 -15.048 4.230 1.00 3.28 H new ATOM 319 N GLY A 21 0.390 -11.977 3.472 1.00 1.79 N ATOM 320 CA GLY A 21 -0.151 -10.634 3.561 1.00 1.36 C ATOM 321 C GLY A 21 -1.084 -10.330 2.387 1.00 1.11 C ATOM 322 O GLY A 21 -1.522 -11.216 1.645 1.00 1.48 O ATOM 0 H GLY A 21 1.403 -12.004 3.353 1.00 1.79 H new ATOM 0 HA2 GLY A 21 -0.695 -10.520 4.499 1.00 1.36 H new ATOM 0 HA3 GLY A 21 0.665 -9.911 3.576 1.00 1.36 H new ATOM 326 N GLU A 22 -1.438 -9.056 2.238 1.00 1.00 N ATOM 327 CA GLU A 22 -2.254 -8.566 1.145 1.00 1.00 C ATOM 328 C GLU A 22 -1.686 -7.234 0.672 1.00 0.92 C ATOM 329 O GLU A 22 -0.907 -6.601 1.387 1.00 0.86 O ATOM 330 CB GLU A 22 -3.738 -8.518 1.549 1.00 1.38 C ATOM 331 CG GLU A 22 -4.593 -8.183 0.325 1.00 1.78 C ATOM 332 CD GLU A 22 -6.027 -8.632 0.433 1.00 2.10 C ATOM 333 OE1 GLU A 22 -6.850 -7.903 1.021 1.00 2.96 O ATOM 334 OE2 GLU A 22 -6.347 -9.667 -0.185 1.00 2.84 O ATOM 0 H GLU A 22 -1.156 -8.325 2.891 1.00 1.00 H new ATOM 0 HA GLU A 22 -2.220 -9.248 0.296 1.00 1.00 H new ATOM 0 HB2 GLU A 22 -4.043 -9.478 1.966 1.00 1.38 H new ATOM 0 HB3 GLU A 22 -3.889 -7.770 2.327 1.00 1.38 H new ATOM 0 HG2 GLU A 22 -4.572 -7.105 0.165 1.00 1.78 H new ATOM 0 HG3 GLU A 22 -4.145 -8.644 -0.555 1.00 1.78 H new ATOM 341 N ARG A 23 -2.037 -6.842 -0.553 1.00 1.05 N ATOM 342 CA ARG A 23 -1.419 -5.715 -1.211 1.00 1.02 C ATOM 343 C ARG A 23 -2.165 -4.449 -0.809 1.00 1.02 C ATOM 344 O ARG A 23 -3.385 -4.389 -0.967 1.00 1.11 O ATOM 345 CB ARG A 23 -1.504 -5.881 -2.739 1.00 1.23 C ATOM 346 CG ARG A 23 -0.111 -6.143 -3.305 1.00 1.28 C ATOM 347 CD ARG A 23 0.036 -5.880 -4.802 1.00 2.09 C ATOM 348 NE ARG A 23 -0.900 -6.688 -5.595 1.00 2.45 N ATOM 349 CZ ARG A 23 -0.800 -6.870 -6.919 1.00 2.85 C ATOM 350 NH1 ARG A 23 0.299 -6.498 -7.575 1.00 2.87 N ATOM 351 NH2 ARG A 23 -1.820 -7.402 -7.583 1.00 4.09 N ATOM 0 H ARG A 23 -2.758 -7.303 -1.108 1.00 1.05 H new ATOM 0 HA ARG A 23 -0.371 -5.653 -0.917 1.00 1.02 H new ATOM 0 HB2 ARG A 23 -2.170 -6.707 -2.988 1.00 1.23 H new ATOM 0 HB3 ARG A 23 -1.927 -4.983 -3.189 1.00 1.23 H new ATOM 0 HG2 ARG A 23 0.606 -5.520 -2.770 1.00 1.28 H new ATOM 0 HG3 ARG A 23 0.157 -7.181 -3.105 1.00 1.28 H new ATOM 0 HD2 ARG A 23 -0.136 -4.823 -5.003 1.00 2.09 H new ATOM 0 HD3 ARG A 23 1.058 -6.101 -5.111 1.00 2.09 H new ATOM 0 HE ARG A 23 -1.674 -7.139 -5.108 1.00 2.45 H new ATOM 0 HH11 ARG A 23 1.075 -6.070 -7.069 1.00 2.87 H new ATOM 0 HH12 ARG A 23 0.364 -6.641 -8.583 1.00 2.87 H new ATOM 0 HH21 ARG A 23 -2.670 -7.668 -7.085 1.00 4.09 H new ATOM 0 HH22 ARG A 23 -1.754 -7.545 -8.591 1.00 4.09 H new ATOM 365 N ALA A 24 -1.435 -3.409 -0.421 1.00 1.10 N ATOM 366 CA ALA A 24 -1.932 -2.045 -0.416 1.00 1.00 C ATOM 367 C ALA A 24 -1.208 -1.322 -1.536 1.00 0.76 C ATOM 368 O ALA A 24 -0.079 -1.683 -1.859 1.00 0.96 O ATOM 369 CB ALA A 24 -1.624 -1.371 0.925 1.00 1.12 C ATOM 0 H ALA A 24 -0.471 -3.494 -0.098 1.00 1.10 H new ATOM 0 HA ALA A 24 -3.013 -2.021 -0.557 1.00 1.00 H new ATOM 0 HB1 ALA A 24 -2.003 -0.349 0.914 1.00 1.12 H new ATOM 0 HB2 ALA A 24 -2.104 -1.927 1.730 1.00 1.12 H new ATOM 0 HB3 ALA A 24 -0.546 -1.357 1.086 1.00 1.12 H new ATOM 375 N TYR A 25 -1.814 -0.293 -2.116 1.00 0.55 N ATOM 376 CA TYR A 25 -1.051 0.643 -2.916 1.00 0.50 C ATOM 377 C TYR A 25 -0.949 1.927 -2.120 1.00 0.48 C ATOM 378 O TYR A 25 -1.978 2.540 -1.834 1.00 0.47 O ATOM 379 CB TYR A 25 -1.783 0.865 -4.230 1.00 0.47 C ATOM 380 CG TYR A 25 -1.532 -0.292 -5.166 1.00 0.57 C ATOM 381 CD1 TYR A 25 -0.317 -0.379 -5.868 1.00 0.79 C ATOM 382 CD2 TYR A 25 -2.406 -1.390 -5.145 1.00 0.69 C ATOM 383 CE1 TYR A 25 -0.033 -1.525 -6.628 1.00 1.00 C ATOM 384 CE2 TYR A 25 -2.152 -2.503 -5.960 1.00 0.88 C ATOM 385 CZ TYR A 25 -0.983 -2.551 -6.726 1.00 0.97 C ATOM 386 OH TYR A 25 -0.802 -3.563 -7.616 1.00 1.22 O ATOM 0 H TYR A 25 -2.812 -0.092 -2.047 1.00 0.55 H new ATOM 0 HA TYR A 25 -0.051 0.273 -3.143 1.00 0.50 H new ATOM 0 HB2 TYR A 25 -2.852 0.969 -4.046 1.00 0.47 H new ATOM 0 HB3 TYR A 25 -1.447 1.794 -4.690 1.00 0.47 H new ATOM 0 HD1 TYR A 25 0.395 0.432 -5.823 1.00 0.79 H new ATOM 0 HD2 TYR A 25 -3.273 -1.378 -4.502 1.00 0.69 H new ATOM 0 HE1 TYR A 25 0.916 -1.616 -7.136 1.00 1.00 H new ATOM 0 HE2 TYR A 25 -2.857 -3.320 -5.996 1.00 0.88 H new ATOM 0 HH TYR A 25 -1.552 -4.191 -7.555 1.00 1.22 H new ATOM 396 N PHE A 26 0.277 2.349 -1.823 1.00 0.65 N ATOM 397 CA PHE A 26 0.589 3.584 -1.110 1.00 0.64 C ATOM 398 C PHE A 26 1.525 4.394 -2.004 1.00 0.66 C ATOM 399 O PHE A 26 2.177 3.835 -2.886 1.00 0.94 O ATOM 400 CB PHE A 26 1.242 3.324 0.268 1.00 0.81 C ATOM 401 CG PHE A 26 0.373 2.867 1.441 1.00 0.99 C ATOM 402 CD1 PHE A 26 -0.990 2.536 1.309 1.00 1.91 C ATOM 403 CD2 PHE A 26 0.960 2.804 2.717 1.00 2.67 C ATOM 404 CE1 PHE A 26 -1.716 2.039 2.404 1.00 1.93 C ATOM 405 CE2 PHE A 26 0.225 2.354 3.826 1.00 2.84 C ATOM 406 CZ PHE A 26 -1.114 1.963 3.669 1.00 1.35 C ATOM 0 H PHE A 26 1.111 1.821 -2.082 1.00 0.65 H new ATOM 0 HA PHE A 26 -0.333 4.127 -0.904 1.00 0.64 H new ATOM 0 HB2 PHE A 26 2.018 2.572 0.125 1.00 0.81 H new ATOM 0 HB3 PHE A 26 1.742 4.244 0.571 1.00 0.81 H new ATOM 0 HD1 PHE A 26 -1.482 2.666 0.356 1.00 1.91 H new ATOM 0 HD2 PHE A 26 1.989 3.105 2.846 1.00 2.67 H new ATOM 0 HE1 PHE A 26 -2.738 1.715 2.272 1.00 1.93 H new ATOM 0 HE2 PHE A 26 0.690 2.309 4.800 1.00 2.84 H new ATOM 0 HZ PHE A 26 -1.678 1.605 4.518 1.00 1.35 H new ATOM 416 N ARG A 27 1.570 5.715 -1.834 1.00 0.71 N ATOM 417 CA ARG A 27 2.432 6.564 -2.627 1.00 0.75 C ATOM 418 C ARG A 27 3.886 6.292 -2.250 1.00 1.11 C ATOM 419 O ARG A 27 4.251 6.390 -1.081 1.00 1.55 O ATOM 420 CB ARG A 27 2.009 8.026 -2.434 1.00 1.06 C ATOM 421 CG ARG A 27 2.909 9.027 -3.161 1.00 1.63 C ATOM 422 CD ARG A 27 3.763 9.798 -2.149 1.00 2.14 C ATOM 423 NE ARG A 27 4.858 10.511 -2.814 1.00 3.14 N ATOM 424 CZ ARG A 27 4.730 11.631 -3.543 1.00 3.39 C ATOM 425 NH1 ARG A 27 3.518 12.165 -3.700 1.00 3.18 N ATOM 426 NH2 ARG A 27 5.790 12.188 -4.125 1.00 4.69 N ATOM 0 H ARG A 27 1.010 6.216 -1.144 1.00 0.71 H new ATOM 0 HA ARG A 27 2.339 6.347 -3.691 1.00 0.75 H new ATOM 0 HB2 ARG A 27 0.985 8.148 -2.787 1.00 1.06 H new ATOM 0 HB3 ARG A 27 2.009 8.258 -1.369 1.00 1.06 H new ATOM 0 HG2 ARG A 27 3.553 8.503 -3.867 1.00 1.63 H new ATOM 0 HG3 ARG A 27 2.300 9.722 -3.739 1.00 1.63 H new ATOM 0 HD2 ARG A 27 3.138 10.509 -1.608 1.00 2.14 H new ATOM 0 HD3 ARG A 27 4.171 9.107 -1.411 1.00 2.14 H new ATOM 0 HE ARG A 27 5.796 10.123 -2.714 1.00 3.14 H new ATOM 0 HH11 ARG A 27 2.706 11.723 -3.269 1.00 3.18 H new ATOM 0 HH12 ARG A 27 3.403 13.016 -4.251 1.00 3.18 H new ATOM 0 HH21 ARG A 27 6.712 11.764 -4.019 1.00 4.69 H new ATOM 0 HH22 ARG A 27 5.681 13.039 -4.677 1.00 4.69 H new ATOM 440 N ASN A 28 4.701 5.946 -3.245 1.00 1.50 N ATOM 441 CA ASN A 28 6.125 5.717 -3.062 1.00 2.09 C ATOM 442 C ASN A 28 6.816 7.032 -2.703 1.00 1.93 C ATOM 443 O ASN A 28 6.303 8.123 -2.971 1.00 1.70 O ATOM 444 CB ASN A 28 6.743 5.029 -4.298 1.00 2.77 C ATOM 445 CG ASN A 28 6.900 5.898 -5.549 1.00 2.77 C ATOM 446 OD1 ASN A 28 7.050 7.112 -5.490 1.00 2.73 O ATOM 447 ND2 ASN A 28 6.879 5.304 -6.735 1.00 3.62 N ATOM 0 H ASN A 28 4.385 5.817 -4.206 1.00 1.50 H new ATOM 0 HA ASN A 28 6.278 5.029 -2.230 1.00 2.09 H new ATOM 0 HB2 ASN A 28 7.725 4.646 -4.021 1.00 2.77 H new ATOM 0 HB3 ASN A 28 6.126 4.168 -4.555 1.00 2.77 H new ATOM 0 HD21 ASN A 28 6.987 5.858 -7.585 1.00 3.62 H new ATOM 0 HD22 ASN A 28 6.755 4.294 -6.797 1.00 3.62 H new ATOM 454 N GLY A 29 8.017 6.953 -2.139 1.00 2.53 N ATOM 455 CA GLY A 29 8.736 8.131 -1.686 1.00 2.89 C ATOM 456 C GLY A 29 9.315 8.971 -2.830 1.00 2.55 C ATOM 457 O GLY A 29 10.134 9.853 -2.571 1.00 2.98 O ATOM 0 H GLY A 29 8.514 6.075 -1.985 1.00 2.53 H new ATOM 0 HA2 GLY A 29 8.064 8.752 -1.094 1.00 2.89 H new ATOM 0 HA3 GLY A 29 9.547 7.821 -1.027 1.00 2.89 H new ATOM 461 N LYS A 30 8.902 8.759 -4.084 1.00 2.09 N ATOM 462 CA LYS A 30 9.403 9.471 -5.252 1.00 2.14 C ATOM 463 C LYS A 30 8.245 10.209 -5.921 1.00 1.97 C ATOM 464 O LYS A 30 8.062 11.404 -5.700 1.00 2.71 O ATOM 465 CB LYS A 30 10.091 8.479 -6.202 1.00 2.51 C ATOM 466 CG LYS A 30 11.367 7.936 -5.551 1.00 3.50 C ATOM 467 CD LYS A 30 11.827 6.621 -6.179 1.00 4.29 C ATOM 468 CE LYS A 30 12.184 6.761 -7.662 1.00 4.55 C ATOM 469 NZ LYS A 30 12.764 5.508 -8.181 1.00 5.40 N ATOM 0 H LYS A 30 8.190 8.067 -4.315 1.00 2.09 H new ATOM 0 HA LYS A 30 10.148 10.212 -4.962 1.00 2.14 H new ATOM 0 HB2 LYS A 30 9.414 7.658 -6.437 1.00 2.51 H new ATOM 0 HB3 LYS A 30 10.334 8.972 -7.144 1.00 2.51 H new ATOM 0 HG2 LYS A 30 12.162 8.677 -5.642 1.00 3.50 H new ATOM 0 HG3 LYS A 30 11.192 7.785 -4.486 1.00 3.50 H new ATOM 0 HD2 LYS A 30 12.695 6.249 -5.635 1.00 4.29 H new ATOM 0 HD3 LYS A 30 11.039 5.876 -6.069 1.00 4.29 H new ATOM 0 HE2 LYS A 30 11.292 7.018 -8.233 1.00 4.55 H new ATOM 0 HE3 LYS A 30 12.893 7.578 -7.795 1.00 4.55 H new ATOM 0 HZ1 LYS A 30 12.999 5.625 -9.187 1.00 5.40 H new ATOM 0 HZ2 LYS A 30 13.627 5.278 -7.649 1.00 5.40 H new ATOM 0 HZ3 LYS A 30 12.075 4.736 -8.073 1.00 5.40 H new ATOM 483 N GLY A 31 7.457 9.520 -6.737 1.00 1.52 N ATOM 484 CA GLY A 31 6.389 10.129 -7.504 1.00 1.67 C ATOM 485 C GLY A 31 5.639 9.060 -8.289 1.00 1.35 C ATOM 486 O GLY A 31 5.394 9.210 -9.487 1.00 1.70 O ATOM 0 H GLY A 31 7.546 8.514 -6.883 1.00 1.52 H new ATOM 0 HA2 GLY A 31 5.703 10.651 -6.837 1.00 1.67 H new ATOM 0 HA3 GLY A 31 6.799 10.873 -8.187 1.00 1.67 H new ATOM 490 N GLY A 32 5.257 7.982 -7.616 1.00 1.23 N ATOM 491 CA GLY A 32 4.377 6.953 -8.136 1.00 1.12 C ATOM 492 C GLY A 32 3.702 6.300 -6.946 1.00 0.94 C ATOM 493 O GLY A 32 3.893 6.762 -5.820 1.00 1.13 O ATOM 0 H GLY A 32 5.564 7.797 -6.661 1.00 1.23 H new ATOM 0 HA2 GLY A 32 3.637 7.384 -8.810 1.00 1.12 H new ATOM 0 HA3 GLY A 32 4.941 6.218 -8.710 1.00 1.12 H new ATOM 497 N CYS A 33 2.939 5.234 -7.170 1.00 0.83 N ATOM 498 CA CYS A 33 2.463 4.404 -6.073 1.00 0.76 C ATOM 499 C CYS A 33 3.207 3.094 -6.144 1.00 0.96 C ATOM 500 O CYS A 33 3.562 2.654 -7.235 1.00 1.17 O ATOM 501 CB CYS A 33 0.947 4.222 -6.085 1.00 0.67 C ATOM 502 SG CYS A 33 0.072 5.708 -5.553 1.00 0.80 S ATOM 0 H CYS A 33 2.640 4.928 -8.096 1.00 0.83 H new ATOM 0 HA CYS A 33 2.666 4.895 -5.121 1.00 0.76 H new ATOM 0 HB2 CYS A 33 0.624 3.954 -7.091 1.00 0.67 H new ATOM 0 HB3 CYS A 33 0.678 3.392 -5.432 1.00 0.67 H new ATOM 507 N ASP A 34 3.519 2.513 -4.994 1.00 1.10 N ATOM 508 CA ASP A 34 4.133 1.195 -4.915 1.00 1.40 C ATOM 509 C ASP A 34 3.129 0.206 -4.343 1.00 1.27 C ATOM 510 O ASP A 34 2.332 0.570 -3.480 1.00 1.71 O ATOM 511 CB ASP A 34 5.398 1.220 -4.056 1.00 1.93 C ATOM 512 CG ASP A 34 6.063 -0.134 -4.104 1.00 2.92 C ATOM 513 OD1 ASP A 34 6.462 -0.538 -5.214 1.00 3.69 O ATOM 514 OD2 ASP A 34 6.224 -0.782 -3.054 1.00 3.92 O ATOM 0 H ASP A 34 3.352 2.945 -4.085 1.00 1.10 H new ATOM 0 HA ASP A 34 4.422 0.887 -5.920 1.00 1.40 H new ATOM 0 HB2 ASP A 34 6.082 1.987 -4.419 1.00 1.93 H new ATOM 0 HB3 ASP A 34 5.147 1.478 -3.027 1.00 1.93 H new ATOM 519 N SER A 35 3.163 -1.027 -4.841 1.00 1.50 N ATOM 520 CA SER A 35 2.488 -2.150 -4.230 1.00 1.41 C ATOM 521 C SER A 35 3.212 -2.466 -2.927 1.00 1.23 C ATOM 522 O SER A 35 4.232 -3.155 -2.943 1.00 2.14 O ATOM 523 CB SER A 35 2.582 -3.352 -5.179 1.00 1.56 C ATOM 524 OG SER A 35 3.787 -3.278 -5.920 1.00 2.40 O ATOM 0 H SER A 35 3.669 -1.269 -5.693 1.00 1.50 H new ATOM 0 HA SER A 35 1.439 -1.926 -4.036 1.00 1.41 H new ATOM 0 HB2 SER A 35 2.549 -4.281 -4.610 1.00 1.56 H new ATOM 0 HB3 SER A 35 1.727 -3.362 -5.855 1.00 1.56 H new ATOM 0 HG SER A 35 4.542 -3.166 -5.306 1.00 2.40 H new ATOM 530 N PHE A 36 2.689 -1.984 -1.814 1.00 1.16 N ATOM 531 CA PHE A 36 3.087 -2.507 -0.529 1.00 1.47 C ATOM 532 C PHE A 36 2.474 -3.886 -0.394 1.00 1.00 C ATOM 533 O PHE A 36 1.325 -4.067 -0.794 1.00 0.96 O ATOM 534 CB PHE A 36 2.510 -1.632 0.576 1.00 2.14 C ATOM 535 CG PHE A 36 3.143 -0.281 0.793 1.00 1.59 C ATOM 536 CD1 PHE A 36 4.471 -0.108 0.369 1.00 1.25 C ATOM 537 CD2 PHE A 36 2.754 0.382 1.965 1.00 2.65 C ATOM 538 CE1 PHE A 36 5.453 0.083 1.351 1.00 1.87 C ATOM 539 CE2 PHE A 36 3.729 0.674 2.933 1.00 3.10 C ATOM 540 CZ PHE A 36 5.057 0.302 2.678 1.00 2.72 C ATOM 0 H PHE A 36 1.994 -1.238 -1.778 1.00 1.16 H new ATOM 0 HA PHE A 36 4.174 -2.534 -0.451 1.00 1.47 H new ATOM 0 HB2 PHE A 36 1.452 -1.478 0.366 1.00 2.14 H new ATOM 0 HB3 PHE A 36 2.572 -2.187 1.512 1.00 2.14 H new ATOM 0 HD1 PHE A 36 4.727 -0.122 -0.680 1.00 1.25 H new ATOM 0 HD2 PHE A 36 1.723 0.663 2.121 1.00 2.65 H new ATOM 0 HE1 PHE A 36 6.500 0.062 1.089 1.00 1.87 H new ATOM 0 HE2 PHE A 36 3.462 1.174 3.853 1.00 3.10 H new ATOM 0 HZ PHE A 36 5.761 0.186 3.489 1.00 2.72 H new ATOM 550 N TRP A 37 3.196 -4.831 0.187 1.00 0.91 N ATOM 551 CA TRP A 37 2.629 -6.079 0.642 1.00 0.76 C ATOM 552 C TRP A 37 2.681 -5.990 2.155 1.00 0.61 C ATOM 553 O TRP A 37 3.776 -6.022 2.714 1.00 0.93 O ATOM 554 CB TRP A 37 3.512 -7.197 0.096 1.00 1.10 C ATOM 555 CG TRP A 37 3.440 -7.343 -1.390 1.00 1.73 C ATOM 556 CD1 TRP A 37 4.212 -6.691 -2.287 1.00 2.63 C ATOM 557 CD2 TRP A 37 2.513 -8.151 -2.165 1.00 1.82 C ATOM 558 NE1 TRP A 37 3.847 -7.069 -3.560 1.00 3.26 N ATOM 559 CE2 TRP A 37 2.789 -7.953 -3.548 1.00 2.78 C ATOM 560 CE3 TRP A 37 1.441 -9.004 -1.837 1.00 1.33 C ATOM 561 CZ2 TRP A 37 2.041 -8.574 -4.559 1.00 3.07 C ATOM 562 CZ3 TRP A 37 0.651 -9.589 -2.844 1.00 1.66 C ATOM 563 CH2 TRP A 37 0.950 -9.383 -4.202 1.00 2.54 C ATOM 0 H TRP A 37 4.199 -4.748 0.355 1.00 0.91 H new ATOM 0 HA TRP A 37 1.608 -6.272 0.312 1.00 0.76 H new ATOM 0 HB2 TRP A 37 4.546 -7.006 0.385 1.00 1.10 H new ATOM 0 HB3 TRP A 37 3.220 -8.139 0.560 1.00 1.10 H new ATOM 0 HD1 TRP A 37 4.992 -5.985 -2.044 1.00 2.63 H new ATOM 0 HE1 TRP A 37 4.304 -6.735 -4.409 1.00 3.26 H new ATOM 0 HE3 TRP A 37 1.223 -9.212 -0.800 1.00 1.33 H new ATOM 0 HZ2 TRP A 37 2.300 -8.432 -5.598 1.00 3.07 H new ATOM 0 HZ3 TRP A 37 -0.194 -10.203 -2.570 1.00 1.66 H new ATOM 0 HH2 TRP A 37 0.344 -9.845 -4.967 1.00 2.54 H new ATOM 574 N ILE A 38 1.527 -5.874 2.825 1.00 0.60 N ATOM 575 CA ILE A 38 1.567 -5.572 4.248 1.00 0.63 C ATOM 576 C ILE A 38 2.165 -6.778 4.960 1.00 0.86 C ATOM 577 O ILE A 38 1.476 -7.775 5.182 1.00 2.15 O ATOM 578 CB ILE A 38 0.206 -5.240 4.889 1.00 0.74 C ATOM 579 CG1 ILE A 38 -0.698 -4.355 4.037 1.00 0.81 C ATOM 580 CG2 ILE A 38 0.527 -4.533 6.216 1.00 1.01 C ATOM 581 CD1 ILE A 38 -1.856 -3.776 4.843 1.00 1.30 C ATOM 0 H ILE A 38 0.596 -5.980 2.421 1.00 0.60 H new ATOM 0 HA ILE A 38 2.165 -4.667 4.357 1.00 0.63 H new ATOM 0 HB ILE A 38 -0.355 -6.166 5.014 1.00 0.74 H new ATOM 0 HG12 ILE A 38 -0.111 -3.542 3.610 1.00 0.81 H new ATOM 0 HG13 ILE A 38 -1.092 -4.936 3.203 1.00 0.81 H new ATOM 0 HG21 ILE A 38 -0.402 -4.270 6.722 1.00 1.01 H new ATOM 0 HG22 ILE A 38 1.110 -5.199 6.851 1.00 1.01 H new ATOM 0 HG23 ILE A 38 1.100 -3.628 6.017 1.00 1.01 H new ATOM 0 HD11 ILE A 38 -2.474 -3.153 4.196 1.00 1.30 H new ATOM 0 HD12 ILE A 38 -2.460 -4.588 5.248 1.00 1.30 H new ATOM 0 HD13 ILE A 38 -1.464 -3.173 5.662 1.00 1.30 H new ATOM 593 N CYS A 39 3.442 -6.691 5.315 1.00 1.07 N ATOM 594 CA CYS A 39 4.095 -7.773 6.023 1.00 1.13 C ATOM 595 C CYS A 39 3.329 -7.962 7.337 1.00 1.33 C ATOM 596 O CYS A 39 2.903 -6.977 7.947 1.00 1.70 O ATOM 597 CB CYS A 39 5.584 -7.457 6.207 1.00 1.45 C ATOM 598 SG CYS A 39 6.829 -8.769 6.119 1.00 1.60 S ATOM 0 H CYS A 39 4.038 -5.886 5.123 1.00 1.07 H new ATOM 0 HA CYS A 39 4.072 -8.712 5.470 1.00 1.13 H new ATOM 0 HB2 CYS A 39 5.849 -6.714 5.455 1.00 1.45 H new ATOM 0 HB3 CYS A 39 5.692 -6.978 7.180 1.00 1.45 H new ATOM 603 N PRO A 40 3.120 -9.210 7.766 1.00 1.27 N ATOM 604 CA PRO A 40 2.070 -9.611 8.694 1.00 1.36 C ATOM 605 C PRO A 40 2.182 -8.974 10.075 1.00 1.34 C ATOM 606 O PRO A 40 1.238 -8.992 10.863 1.00 1.41 O ATOM 607 CB PRO A 40 2.184 -11.129 8.796 1.00 1.50 C ATOM 608 CG PRO A 40 3.590 -11.466 8.305 1.00 1.55 C ATOM 609 CD PRO A 40 3.914 -10.334 7.339 1.00 1.28 C ATOM 0 HA PRO A 40 1.103 -9.275 8.320 1.00 1.36 H new ATOM 0 HB2 PRO A 40 2.035 -11.466 9.822 1.00 1.50 H new ATOM 0 HB3 PRO A 40 1.427 -11.621 8.186 1.00 1.50 H new ATOM 0 HG2 PRO A 40 4.303 -11.507 9.128 1.00 1.55 H new ATOM 0 HG3 PRO A 40 3.620 -12.436 7.810 1.00 1.55 H new ATOM 0 HD2 PRO A 40 4.977 -10.093 7.363 1.00 1.28 H new ATOM 0 HD3 PRO A 40 3.674 -10.615 6.314 1.00 1.28 H new ATOM 617 N GLU A 41 3.348 -8.418 10.371 1.00 1.37 N ATOM 618 CA GLU A 41 3.705 -7.727 11.585 1.00 1.48 C ATOM 619 C GLU A 41 2.545 -6.815 12.029 1.00 1.28 C ATOM 620 O GLU A 41 2.201 -6.794 13.210 1.00 1.62 O ATOM 621 CB GLU A 41 4.968 -6.923 11.234 1.00 1.68 C ATOM 622 CG GLU A 41 6.202 -7.494 11.935 1.00 2.29 C ATOM 623 CD GLU A 41 6.185 -7.250 13.421 1.00 2.18 C ATOM 624 OE1 GLU A 41 6.376 -6.079 13.796 1.00 2.84 O ATOM 625 OE2 GLU A 41 6.031 -8.220 14.186 1.00 2.93 O ATOM 0 H GLU A 41 4.125 -8.445 9.711 1.00 1.37 H new ATOM 0 HA GLU A 41 3.896 -8.404 12.418 1.00 1.48 H new ATOM 0 HB2 GLU A 41 5.122 -6.935 10.155 1.00 1.68 H new ATOM 0 HB3 GLU A 41 4.831 -5.881 11.525 1.00 1.68 H new ATOM 0 HG2 GLU A 41 6.259 -8.566 11.747 1.00 2.29 H new ATOM 0 HG3 GLU A 41 7.099 -7.047 11.507 1.00 2.29 H new ATOM 632 N ASP A 42 1.910 -6.107 11.092 1.00 1.09 N ATOM 633 CA ASP A 42 0.708 -5.320 11.337 1.00 1.41 C ATOM 634 C ASP A 42 -0.156 -5.390 10.089 1.00 1.11 C ATOM 635 O ASP A 42 0.392 -5.487 8.999 1.00 1.79 O ATOM 636 CB ASP A 42 1.080 -3.857 11.585 1.00 2.15 C ATOM 637 CG ASP A 42 1.714 -3.643 12.937 1.00 2.91 C ATOM 638 OD1 ASP A 42 0.964 -3.558 13.934 1.00 4.27 O ATOM 639 OD2 ASP A 42 2.953 -3.499 12.985 1.00 2.94 O ATOM 0 H ASP A 42 2.227 -6.067 10.123 1.00 1.09 H new ATOM 0 HA ASP A 42 0.182 -5.710 12.208 1.00 1.41 H new ATOM 0 HB2 ASP A 42 1.768 -3.524 10.808 1.00 2.15 H new ATOM 0 HB3 ASP A 42 0.185 -3.239 11.505 1.00 2.15 H new ATOM 644 N HIS A 43 -1.481 -5.302 10.237 1.00 1.22 N ATOM 645 CA HIS A 43 -2.435 -5.091 9.155 1.00 1.52 C ATOM 646 C HIS A 43 -3.020 -3.672 9.213 1.00 1.80 C ATOM 647 O HIS A 43 -3.559 -3.187 8.218 1.00 3.30 O ATOM 648 CB HIS A 43 -3.545 -6.137 9.263 1.00 2.08 C ATOM 649 CG HIS A 43 -3.191 -7.533 8.802 1.00 1.80 C ATOM 650 ND1 HIS A 43 -4.013 -8.633 8.926 1.00 2.11 N ATOM 651 CD2 HIS A 43 -2.120 -7.908 8.029 1.00 1.62 C ATOM 652 CE1 HIS A 43 -3.458 -9.639 8.235 1.00 2.08 C ATOM 653 NE2 HIS A 43 -2.303 -9.247 7.664 1.00 1.86 N ATOM 0 H HIS A 43 -1.931 -5.379 11.149 1.00 1.22 H new ATOM 0 HA HIS A 43 -1.926 -5.198 8.197 1.00 1.52 H new ATOM 0 HB2 HIS A 43 -3.866 -6.190 10.303 1.00 2.08 H new ATOM 0 HB3 HIS A 43 -4.400 -5.791 8.683 1.00 2.08 H new ATOM 0 HD2 HIS A 43 -1.285 -7.281 7.752 1.00 1.62 H new ATOM 0 HE1 HIS A 43 -3.880 -10.629 8.148 1.00 2.08 H new ATOM 0 HE2 HIS A 43 -1.685 -9.813 7.082 1.00 1.86 H new ATOM 661 N THR A 44 -2.931 -3.033 10.383 1.00 0.98 N ATOM 662 CA THR A 44 -3.207 -1.638 10.710 1.00 1.16 C ATOM 663 C THR A 44 -4.561 -1.187 10.158 1.00 1.37 C ATOM 664 O THR A 44 -4.703 -0.081 9.636 1.00 1.59 O ATOM 665 CB THR A 44 -1.978 -0.759 10.373 1.00 1.24 C ATOM 666 OG1 THR A 44 -2.028 0.494 11.047 1.00 1.80 O ATOM 667 CG2 THR A 44 -1.743 -0.549 8.875 1.00 1.18 C ATOM 0 H THR A 44 -2.630 -3.541 11.214 1.00 0.98 H new ATOM 0 HA THR A 44 -3.338 -1.513 11.785 1.00 1.16 H new ATOM 0 HB THR A 44 -1.123 -1.328 10.737 1.00 1.24 H new ATOM 0 HG1 THR A 44 -2.908 0.903 10.912 1.00 1.80 H new ATOM 0 HG21 THR A 44 -0.863 0.078 8.729 1.00 1.18 H new ATOM 0 HG22 THR A 44 -1.586 -1.514 8.393 1.00 1.18 H new ATOM 0 HG23 THR A 44 -2.613 -0.061 8.435 1.00 1.18 H new ATOM 675 N GLY A 45 -5.564 -2.063 10.277 1.00 1.51 N ATOM 676 CA GLY A 45 -6.892 -1.918 9.697 1.00 1.79 C ATOM 677 C GLY A 45 -6.812 -1.250 8.329 1.00 2.22 C ATOM 678 O GLY A 45 -7.554 -0.309 8.035 1.00 3.41 O ATOM 0 H GLY A 45 -5.462 -2.930 10.805 1.00 1.51 H new ATOM 0 HA2 GLY A 45 -7.362 -2.897 9.602 1.00 1.79 H new ATOM 0 HA3 GLY A 45 -7.521 -1.325 10.361 1.00 1.79 H new ATOM 682 N ALA A 46 -5.838 -1.677 7.529 1.00 1.59 N ATOM 683 CA ALA A 46 -5.519 -1.058 6.260 1.00 1.92 C ATOM 684 C ALA A 46 -6.491 -1.612 5.236 1.00 1.17 C ATOM 685 O ALA A 46 -6.176 -2.508 4.462 1.00 1.47 O ATOM 686 CB ALA A 46 -4.064 -1.306 5.869 1.00 2.85 C ATOM 0 H ALA A 46 -5.244 -2.475 7.754 1.00 1.59 H new ATOM 0 HA ALA A 46 -5.623 0.025 6.322 1.00 1.92 H new ATOM 0 HB1 ALA A 46 -3.858 -0.828 4.911 1.00 2.85 H new ATOM 0 HB2 ALA A 46 -3.406 -0.889 6.632 1.00 2.85 H new ATOM 0 HB3 ALA A 46 -3.888 -2.378 5.784 1.00 2.85 H new ATOM 692 N ASP A 47 -7.692 -1.069 5.283 1.00 1.38 N ATOM 693 CA ASP A 47 -8.783 -1.278 4.341 1.00 1.83 C ATOM 694 C ASP A 47 -8.456 -0.527 3.039 1.00 2.06 C ATOM 695 O ASP A 47 -9.164 0.397 2.646 1.00 3.28 O ATOM 696 CB ASP A 47 -10.023 -0.725 5.055 1.00 2.56 C ATOM 697 CG ASP A 47 -11.342 -1.005 4.390 1.00 3.44 C ATOM 698 OD1 ASP A 47 -11.456 -1.992 3.635 1.00 4.09 O ATOM 699 OD2 ASP A 47 -12.284 -0.260 4.736 1.00 4.06 O ATOM 0 H ASP A 47 -7.953 -0.426 6.030 1.00 1.38 H new ATOM 0 HA ASP A 47 -8.944 -2.319 4.062 1.00 1.83 H new ATOM 0 HB2 ASP A 47 -10.052 -1.137 6.064 1.00 2.56 H new ATOM 0 HB3 ASP A 47 -9.910 0.355 5.155 1.00 2.56 H new ATOM 704 N TYR A 48 -7.304 -0.855 2.446 1.00 1.59 N ATOM 705 CA TYR A 48 -6.572 0.012 1.526 1.00 1.41 C ATOM 706 C TYR A 48 -7.222 0.294 0.176 1.00 1.21 C ATOM 707 O TYR A 48 -8.117 -0.408 -0.288 1.00 1.33 O ATOM 708 CB TYR A 48 -5.122 -0.448 1.324 1.00 1.28 C ATOM 709 CG TYR A 48 -4.963 -1.941 1.260 1.00 2.62 C ATOM 710 CD1 TYR A 48 -5.757 -2.704 0.385 1.00 4.63 C ATOM 711 CD2 TYR A 48 -4.271 -2.565 2.304 1.00 2.65 C ATOM 712 CE1 TYR A 48 -6.023 -4.043 0.696 1.00 5.97 C ATOM 713 CE2 TYR A 48 -4.507 -3.913 2.588 1.00 4.06 C ATOM 714 CZ TYR A 48 -5.477 -4.594 1.862 1.00 5.50 C ATOM 715 OH TYR A 48 -5.849 -5.830 2.286 1.00 6.91 O ATOM 0 H TYR A 48 -6.846 -1.754 2.598 1.00 1.59 H new ATOM 0 HA TYR A 48 -6.596 0.968 2.049 1.00 1.41 H new ATOM 0 HB2 TYR A 48 -4.737 -0.011 0.403 1.00 1.28 H new ATOM 0 HB3 TYR A 48 -4.511 -0.061 2.140 1.00 1.28 H new ATOM 0 HD1 TYR A 48 -6.157 -2.262 -0.516 1.00 4.63 H new ATOM 0 HD2 TYR A 48 -3.556 -2.006 2.889 1.00 2.65 H new ATOM 0 HE1 TYR A 48 -6.641 -4.643 0.045 1.00 5.97 H new ATOM 0 HE2 TYR A 48 -3.944 -4.418 3.360 1.00 4.06 H new ATOM 0 HH TYR A 48 -6.270 -6.316 1.547 1.00 6.91 H new ATOM 725 N TYR A 49 -6.662 1.300 -0.500 1.00 1.11 N ATOM 726 CA TYR A 49 -6.764 1.446 -1.938 1.00 0.87 C ATOM 727 C TYR A 49 -6.168 0.178 -2.548 1.00 0.76 C ATOM 728 O TYR A 49 -4.958 -0.045 -2.491 1.00 0.80 O ATOM 729 CB TYR A 49 -6.017 2.716 -2.374 1.00 0.94 C ATOM 730 CG TYR A 49 -6.628 3.978 -1.785 1.00 1.13 C ATOM 731 CD1 TYR A 49 -7.971 4.297 -2.066 1.00 1.22 C ATOM 732 CD2 TYR A 49 -5.900 4.777 -0.880 1.00 1.53 C ATOM 733 CE1 TYR A 49 -8.573 5.418 -1.470 1.00 1.49 C ATOM 734 CE2 TYR A 49 -6.504 5.907 -0.293 1.00 1.82 C ATOM 735 CZ TYR A 49 -7.820 6.258 -0.633 1.00 1.69 C ATOM 736 OH TYR A 49 -8.404 7.345 -0.055 1.00 2.04 O ATOM 0 H TYR A 49 -6.121 2.039 -0.052 1.00 1.11 H new ATOM 0 HA TYR A 49 -7.794 1.559 -2.275 1.00 0.87 H new ATOM 0 HB2 TYR A 49 -4.973 2.644 -2.068 1.00 0.94 H new ATOM 0 HB3 TYR A 49 -6.026 2.784 -3.462 1.00 0.94 H new ATOM 0 HD1 TYR A 49 -8.541 3.677 -2.743 1.00 1.22 H new ATOM 0 HD2 TYR A 49 -4.879 4.523 -0.636 1.00 1.53 H new ATOM 0 HE1 TYR A 49 -9.615 5.634 -1.655 1.00 1.49 H new ATOM 0 HE2 TYR A 49 -5.954 6.504 0.419 1.00 1.82 H new ATOM 0 HH TYR A 49 -7.744 7.818 0.494 1.00 2.04 H new ATOM 746 N SER A 50 -7.043 -0.697 -3.034 1.00 0.82 N ATOM 747 CA SER A 50 -6.684 -2.021 -3.498 1.00 0.82 C ATOM 748 C SER A 50 -6.050 -1.946 -4.881 1.00 0.84 C ATOM 749 O SER A 50 -5.195 -2.768 -5.199 1.00 1.18 O ATOM 750 CB SER A 50 -7.941 -2.893 -3.494 1.00 0.97 C ATOM 751 OG SER A 50 -9.061 -2.128 -3.926 1.00 1.07 O ATOM 0 H SER A 50 -8.040 -0.496 -3.115 1.00 0.82 H new ATOM 0 HA SER A 50 -5.943 -2.467 -2.835 1.00 0.82 H new ATOM 0 HB2 SER A 50 -7.801 -3.752 -4.150 1.00 0.97 H new ATOM 0 HB3 SER A 50 -8.120 -3.283 -2.492 1.00 0.97 H new ATOM 0 HG SER A 50 -9.863 -2.692 -3.923 1.00 1.07 H new ATOM 757 N SER A 51 -6.469 -0.978 -5.697 1.00 0.85 N ATOM 758 CA SER A 51 -5.911 -0.732 -7.009 1.00 0.94 C ATOM 759 C SER A 51 -4.824 0.338 -6.931 1.00 0.92 C ATOM 760 O SER A 51 -4.976 1.365 -6.270 1.00 0.87 O ATOM 761 CB SER A 51 -7.043 -0.335 -7.964 1.00 1.18 C ATOM 762 OG SER A 51 -7.939 0.557 -7.311 1.00 1.41 O ATOM 0 H SER A 51 -7.222 -0.335 -5.451 1.00 0.85 H new ATOM 0 HA SER A 51 -5.439 -1.636 -7.393 1.00 0.94 H new ATOM 0 HB2 SER A 51 -6.630 0.139 -8.854 1.00 1.18 H new ATOM 0 HB3 SER A 51 -7.579 -1.224 -8.296 1.00 1.18 H new ATOM 0 HG SER A 51 -8.658 0.808 -7.928 1.00 1.41 H new ATOM 768 N TYR A 52 -3.749 0.120 -7.685 1.00 1.01 N ATOM 769 CA TYR A 52 -2.726 1.106 -7.976 1.00 0.96 C ATOM 770 C TYR A 52 -3.407 2.375 -8.448 1.00 0.86 C ATOM 771 O TYR A 52 -3.098 3.462 -7.979 1.00 0.75 O ATOM 772 CB TYR A 52 -1.786 0.546 -9.052 1.00 1.07 C ATOM 773 CG TYR A 52 -0.554 1.372 -9.363 1.00 1.18 C ATOM 774 CD1 TYR A 52 -0.681 2.622 -9.992 1.00 1.47 C ATOM 775 CD2 TYR A 52 0.731 0.842 -9.148 1.00 1.28 C ATOM 776 CE1 TYR A 52 0.451 3.428 -10.172 1.00 1.67 C ATOM 777 CE2 TYR A 52 1.869 1.625 -9.397 1.00 1.48 C ATOM 778 CZ TYR A 52 1.722 2.950 -9.832 1.00 1.59 C ATOM 779 OH TYR A 52 2.794 3.785 -9.940 1.00 1.89 O ATOM 0 H TYR A 52 -3.565 -0.783 -8.123 1.00 1.01 H new ATOM 0 HA TYR A 52 -2.134 1.333 -7.089 1.00 0.96 H new ATOM 0 HB2 TYR A 52 -1.462 -0.447 -8.740 1.00 1.07 H new ATOM 0 HB3 TYR A 52 -2.356 0.421 -9.973 1.00 1.07 H new ATOM 0 HD1 TYR A 52 -1.647 2.960 -10.335 1.00 1.47 H new ATOM 0 HD2 TYR A 52 0.842 -0.171 -8.790 1.00 1.28 H new ATOM 0 HE1 TYR A 52 0.342 4.424 -10.575 1.00 1.67 H new ATOM 0 HE2 TYR A 52 2.855 1.208 -9.254 1.00 1.48 H new ATOM 0 HH TYR A 52 3.443 3.577 -9.235 1.00 1.89 H new ATOM 789 N ARG A 53 -4.290 2.237 -9.434 1.00 0.95 N ATOM 790 CA ARG A 53 -4.920 3.368 -10.084 1.00 0.91 C ATOM 791 C ARG A 53 -5.573 4.318 -9.079 1.00 0.77 C ATOM 792 O ARG A 53 -5.445 5.527 -9.244 1.00 0.73 O ATOM 793 CB ARG A 53 -5.901 2.863 -11.142 1.00 1.19 C ATOM 794 CG ARG A 53 -6.475 4.019 -11.969 1.00 1.45 C ATOM 795 CD ARG A 53 -6.548 3.624 -13.445 1.00 2.41 C ATOM 796 NE ARG A 53 -5.205 3.612 -14.043 1.00 3.77 N ATOM 797 CZ ARG A 53 -4.938 3.246 -15.304 1.00 5.03 C ATOM 798 NH1 ARG A 53 -5.815 2.523 -15.999 1.00 5.34 N ATOM 799 NH2 ARG A 53 -3.800 3.648 -15.858 1.00 6.60 N ATOM 0 H ARG A 53 -4.585 1.332 -9.801 1.00 0.95 H new ATOM 0 HA ARG A 53 -4.154 3.960 -10.584 1.00 0.91 H new ATOM 0 HB2 ARG A 53 -5.396 2.157 -11.802 1.00 1.19 H new ATOM 0 HB3 ARG A 53 -6.714 2.321 -10.658 1.00 1.19 H new ATOM 0 HG2 ARG A 53 -7.469 4.279 -11.604 1.00 1.45 H new ATOM 0 HG3 ARG A 53 -5.851 4.905 -11.852 1.00 1.45 H new ATOM 0 HD2 ARG A 53 -7.004 2.639 -13.542 1.00 2.41 H new ATOM 0 HD3 ARG A 53 -7.186 4.325 -13.984 1.00 2.41 H new ATOM 0 HE ARG A 53 -4.422 3.902 -13.457 1.00 3.77 H new ATOM 0 HH11 ARG A 53 -6.698 2.244 -15.572 1.00 5.34 H new ATOM 0 HH12 ARG A 53 -5.603 2.249 -16.958 1.00 5.34 H new ATOM 0 HH21 ARG A 53 -3.149 4.224 -15.325 1.00 6.60 H new ATOM 0 HH22 ARG A 53 -3.577 3.381 -16.817 1.00 6.60 H new ATOM 813 N ASP A 54 -6.239 3.805 -8.041 1.00 0.82 N ATOM 814 CA ASP A 54 -6.810 4.668 -7.011 1.00 0.85 C ATOM 815 C ASP A 54 -5.725 5.448 -6.293 1.00 0.71 C ATOM 816 O ASP A 54 -5.792 6.677 -6.217 1.00 0.75 O ATOM 817 CB ASP A 54 -7.709 3.897 -6.033 1.00 1.05 C ATOM 818 CG ASP A 54 -9.164 4.049 -6.414 1.00 1.59 C ATOM 819 OD1 ASP A 54 -9.501 3.763 -7.581 1.00 2.16 O ATOM 820 OD2 ASP A 54 -9.931 4.617 -5.606 1.00 2.83 O ATOM 0 H ASP A 54 -6.394 2.807 -7.895 1.00 0.82 H new ATOM 0 HA ASP A 54 -7.457 5.387 -7.513 1.00 0.85 H new ATOM 0 HB2 ASP A 54 -7.436 2.842 -6.034 1.00 1.05 H new ATOM 0 HB3 ASP A 54 -7.553 4.266 -5.019 1.00 1.05 H new ATOM 825 N CYS A 55 -4.719 4.756 -5.763 1.00 0.62 N ATOM 826 CA CYS A 55 -3.632 5.429 -5.064 1.00 0.54 C ATOM 827 C CYS A 55 -3.017 6.498 -5.957 1.00 0.53 C ATOM 828 O CYS A 55 -2.880 7.657 -5.572 1.00 0.58 O ATOM 829 CB CYS A 55 -2.594 4.394 -4.636 1.00 0.52 C ATOM 830 SG CYS A 55 -1.086 5.085 -3.929 1.00 0.63 S ATOM 0 H CYS A 55 -4.636 3.740 -5.804 1.00 0.62 H new ATOM 0 HA CYS A 55 -4.015 5.925 -4.172 1.00 0.54 H new ATOM 0 HB2 CYS A 55 -3.048 3.725 -3.905 1.00 0.52 H new ATOM 0 HB3 CYS A 55 -2.328 3.787 -5.501 1.00 0.52 H new ATOM 835 N PHE A 56 -2.692 6.098 -7.182 1.00 0.56 N ATOM 836 CA PHE A 56 -2.097 6.947 -8.190 1.00 0.61 C ATOM 837 C PHE A 56 -2.968 8.176 -8.392 1.00 0.65 C ATOM 838 O PHE A 56 -2.503 9.292 -8.248 1.00 0.73 O ATOM 839 CB PHE A 56 -1.941 6.161 -9.494 1.00 0.72 C ATOM 840 CG PHE A 56 -1.146 6.888 -10.560 1.00 0.79 C ATOM 841 CD1 PHE A 56 0.260 6.913 -10.508 1.00 0.77 C ATOM 842 CD2 PHE A 56 -1.815 7.544 -11.609 1.00 1.13 C ATOM 843 CE1 PHE A 56 0.994 7.458 -11.575 1.00 0.92 C ATOM 844 CE2 PHE A 56 -1.079 8.135 -12.648 1.00 1.39 C ATOM 845 CZ PHE A 56 0.323 8.063 -12.650 1.00 1.25 C ATOM 0 H PHE A 56 -2.843 5.142 -7.504 1.00 0.56 H new ATOM 0 HA PHE A 56 -1.108 7.274 -7.868 1.00 0.61 H new ATOM 0 HB2 PHE A 56 -1.454 5.210 -9.277 1.00 0.72 H new ATOM 0 HB3 PHE A 56 -2.931 5.930 -9.888 1.00 0.72 H new ATOM 0 HD1 PHE A 56 0.775 6.513 -9.647 1.00 0.77 H new ATOM 0 HD2 PHE A 56 -2.894 7.593 -11.615 1.00 1.13 H new ATOM 0 HE1 PHE A 56 2.073 7.412 -11.568 1.00 0.92 H new ATOM 0 HE2 PHE A 56 -1.593 8.647 -13.448 1.00 1.39 H new ATOM 0 HZ PHE A 56 0.885 8.472 -13.477 1.00 1.25 H new ATOM 855 N ASN A 57 -4.243 7.992 -8.714 1.00 0.71 N ATOM 856 CA ASN A 57 -5.100 9.116 -9.044 1.00 0.85 C ATOM 857 C ASN A 57 -5.249 10.045 -7.850 1.00 1.01 C ATOM 858 O ASN A 57 -5.269 11.264 -8.020 1.00 1.31 O ATOM 859 CB ASN A 57 -6.484 8.643 -9.526 1.00 0.97 C ATOM 860 CG ASN A 57 -6.503 8.125 -10.962 1.00 1.57 C ATOM 861 OD1 ASN A 57 -5.756 8.589 -11.822 1.00 2.68 O ATOM 862 ND2 ASN A 57 -7.366 7.171 -11.283 1.00 1.82 N ATOM 0 H ASN A 57 -4.700 7.081 -8.753 1.00 0.71 H new ATOM 0 HA ASN A 57 -4.627 9.664 -9.859 1.00 0.85 H new ATOM 0 HB2 ASN A 57 -6.837 7.854 -8.862 1.00 0.97 H new ATOM 0 HB3 ASN A 57 -7.188 9.470 -9.441 1.00 0.97 H new ATOM 0 HD21 ASN A 57 -7.409 6.824 -12.241 1.00 1.82 H new ATOM 0 HD22 ASN A 57 -7.987 6.784 -10.572 1.00 1.82 H new ATOM 869 N ALA A 58 -5.331 9.512 -6.633 1.00 0.98 N ATOM 870 CA ALA A 58 -5.519 10.396 -5.498 1.00 1.31 C ATOM 871 C ALA A 58 -4.246 11.185 -5.220 1.00 1.44 C ATOM 872 O ALA A 58 -4.333 12.336 -4.796 1.00 1.94 O ATOM 873 CB ALA A 58 -5.918 9.598 -4.261 1.00 1.48 C ATOM 0 H ALA A 58 -5.273 8.517 -6.417 1.00 0.98 H new ATOM 0 HA ALA A 58 -6.320 11.095 -5.738 1.00 1.31 H new ATOM 0 HB1 ALA A 58 -6.055 10.276 -3.419 1.00 1.48 H new ATOM 0 HB2 ALA A 58 -6.850 9.068 -4.455 1.00 1.48 H new ATOM 0 HB3 ALA A 58 -5.134 8.879 -4.024 1.00 1.48 H new ATOM 879 N CYS A 59 -3.082 10.565 -5.402 1.00 1.11 N ATOM 880 CA CYS A 59 -1.840 11.053 -4.819 1.00 1.22 C ATOM 881 C CYS A 59 -0.837 11.534 -5.865 1.00 1.27 C ATOM 882 O CYS A 59 0.162 12.147 -5.482 1.00 1.57 O ATOM 883 CB CYS A 59 -1.254 9.949 -3.933 1.00 1.17 C ATOM 884 SG CYS A 59 -2.275 9.605 -2.477 1.00 1.56 S ATOM 0 H CYS A 59 -2.976 9.715 -5.955 1.00 1.11 H new ATOM 0 HA CYS A 59 -2.062 11.934 -4.216 1.00 1.22 H new ATOM 0 HB2 CYS A 59 -1.146 9.037 -4.520 1.00 1.17 H new ATOM 0 HB3 CYS A 59 -0.254 10.240 -3.610 1.00 1.17 H new ATOM 889 N ILE A 60 -1.055 11.254 -7.150 1.00 1.09 N ATOM 890 CA ILE A 60 -0.132 11.518 -8.241 1.00 1.23 C ATOM 891 C ILE A 60 -0.935 12.204 -9.348 1.00 1.57 C ATOM 892 O ILE A 60 -2.178 12.178 -9.260 1.00 2.12 O ATOM 893 CB ILE A 60 0.486 10.201 -8.755 1.00 1.13 C ATOM 894 CG1 ILE A 60 0.981 9.267 -7.634 1.00 0.92 C ATOM 895 CG2 ILE A 60 1.613 10.483 -9.758 1.00 1.41 C ATOM 896 CD1 ILE A 60 2.225 9.771 -6.896 1.00 1.11 C ATOM 0 H ILE A 60 -1.920 10.817 -7.467 1.00 1.09 H new ATOM 0 HA ILE A 60 0.690 12.153 -7.910 1.00 1.23 H new ATOM 0 HB ILE A 60 -0.322 9.669 -9.257 1.00 1.13 H new ATOM 0 HG12 ILE A 60 0.176 9.127 -6.912 1.00 0.92 H new ATOM 0 HG13 ILE A 60 1.199 8.289 -8.062 1.00 0.92 H new ATOM 0 HG21 ILE A 60 2.034 9.540 -10.107 1.00 1.41 H new ATOM 0 HG22 ILE A 60 1.214 11.038 -10.607 1.00 1.41 H new ATOM 0 HG23 ILE A 60 2.392 11.071 -9.274 1.00 1.41 H new ATOM 0 HD11 ILE A 60 2.505 9.054 -6.124 1.00 1.11 H new ATOM 0 HD12 ILE A 60 3.047 9.883 -7.603 1.00 1.11 H new ATOM 0 HD13 ILE A 60 2.009 10.735 -6.435 1.00 1.11 H new