USER MOD reduce.3.24.130724 H: found=0, std=0, add=478, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 478 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 25 THR OG1 : rot -159:sc= 1.01 USER MOD Set 1.2: A 54 LYS NZ :NH3+ 171:sc= 1.2 (180deg=0) USER MOD Single : A 9 CYS SG : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= -2.36 K(o=-2.4,f=-9.6!) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ -140:sc= 0 (180deg=-0.688) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 52 ASN : amide:sc= -0.0203 K(o=-0.02,f=-1.2) USER MOD Single : A 53 ASN : amide:sc= 0 X(o=0,f=-0.47) USER MOD Single : A 57 THR OG1 : rot 180:sc= 0 USER MOD Single : A 59 LYS NZ :NH3+ 177:sc= 0.571 (180deg=0.556) USER MOD Single : A 62 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 66 N PHE A 8 4.006 -8.178 10.224 1.00 0.00 N ATOM 67 CA PHE A 8 3.309 -7.087 9.553 1.00 0.00 C ATOM 68 C PHE A 8 1.802 -7.327 9.545 1.00 0.00 C ATOM 69 O PHE A 8 1.343 -8.453 9.346 1.00 0.00 O ATOM 70 CB PHE A 8 3.819 -6.932 8.119 1.00 0.00 C ATOM 71 CG PHE A 8 5.280 -6.592 8.036 1.00 0.00 C ATOM 72 CD1 PHE A 8 5.764 -5.418 8.591 1.00 0.00 C ATOM 73 CD2 PHE A 8 6.169 -7.446 7.403 1.00 0.00 C ATOM 74 CE1 PHE A 8 7.108 -5.102 8.517 1.00 0.00 C ATOM 75 CE2 PHE A 8 7.513 -7.136 7.326 1.00 0.00 C ATOM 76 CZ PHE A 8 7.983 -5.962 7.883 1.00 0.00 C ATOM 0 HA PHE A 8 3.510 -6.168 10.104 1.00 0.00 H new ATOM 0 HB2 PHE A 8 3.638 -7.859 7.575 1.00 0.00 H new ATOM 0 HB3 PHE A 8 3.244 -6.153 7.619 1.00 0.00 H new ATOM 0 HD1 PHE A 8 5.083 -4.742 9.087 1.00 0.00 H new ATOM 0 HD2 PHE A 8 5.807 -8.364 6.965 1.00 0.00 H new ATOM 0 HE1 PHE A 8 7.473 -4.184 8.954 1.00 0.00 H new ATOM 0 HE2 PHE A 8 8.196 -7.811 6.831 1.00 0.00 H new ATOM 0 HZ PHE A 8 9.033 -5.717 7.823 1.00 0.00 H new ATOM 86 N CYS A 9 1.038 -6.263 9.764 1.00 0.00 N ATOM 87 CA CYS A 9 -0.417 -6.357 9.784 1.00 0.00 C ATOM 88 C CYS A 9 -0.936 -7.032 8.519 1.00 0.00 C ATOM 89 O CYS A 9 -1.677 -8.011 8.585 1.00 0.00 O ATOM 90 CB CYS A 9 -1.037 -4.966 9.926 1.00 0.00 C ATOM 91 SG CYS A 9 -2.753 -4.977 10.495 1.00 0.00 S ATOM 0 H CYS A 9 1.402 -5.325 9.930 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.705 -6.964 10.642 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.438 -4.382 10.625 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.988 -4.458 8.963 1.00 0.00 H new ATOM 0 HG CYS A 9 -3.188 -3.755 10.586 1.00 0.00 H new ATOM 97 N GLY A 10 -0.541 -6.500 7.366 1.00 0.00 N ATOM 98 CA GLY A 10 -0.977 -7.063 6.101 1.00 0.00 C ATOM 99 C GLY A 10 -0.135 -6.586 4.934 1.00 0.00 C ATOM 100 O GLY A 10 1.008 -6.166 5.114 1.00 0.00 O ATOM 0 H GLY A 10 0.073 -5.689 7.285 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.933 -8.151 6.156 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.019 -6.795 5.927 1.00 0.00 H new ATOM 104 N ARG A 11 -0.701 -6.651 3.733 1.00 0.00 N ATOM 105 CA ARG A 11 0.006 -6.225 2.531 1.00 0.00 C ATOM 106 C ARG A 11 -0.939 -5.509 1.570 1.00 0.00 C ATOM 107 O ARG A 11 -2.108 -5.873 1.446 1.00 0.00 O ATOM 108 CB ARG A 11 0.642 -7.429 1.834 1.00 0.00 C ATOM 109 CG ARG A 11 1.801 -7.063 0.922 1.00 0.00 C ATOM 110 CD ARG A 11 2.200 -8.229 0.032 1.00 0.00 C ATOM 111 NE ARG A 11 3.185 -9.096 0.673 1.00 0.00 N ATOM 112 CZ ARG A 11 2.869 -10.058 1.532 1.00 0.00 C ATOM 113 NH1 ARG A 11 1.600 -10.276 1.851 1.00 0.00 N ATOM 114 NH2 ARG A 11 3.822 -10.805 2.074 1.00 0.00 N ATOM 0 H ARG A 11 -1.647 -6.995 3.567 1.00 0.00 H new ATOM 0 HA ARG A 11 0.791 -5.529 2.829 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.993 -8.132 2.590 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -0.120 -7.944 1.250 1.00 0.00 H new ATOM 0 HG2 ARG A 11 1.523 -6.210 0.303 1.00 0.00 H new ATOM 0 HG3 ARG A 11 2.656 -6.755 1.524 1.00 0.00 H new ATOM 0 HD2 ARG A 11 1.314 -8.812 -0.220 1.00 0.00 H new ATOM 0 HD3 ARG A 11 2.608 -7.847 -0.904 1.00 0.00 H new ATOM 0 HE ARG A 11 4.170 -8.955 0.448 1.00 0.00 H new ATOM 0 HH11 ARG A 11 0.864 -9.704 1.436 1.00 0.00 H new ATOM 0 HH12 ARG A 11 1.360 -11.016 2.511 1.00 0.00 H new ATOM 0 HH21 ARG A 11 4.799 -10.641 1.831 1.00 0.00 H new ATOM 0 HH22 ARG A 11 3.578 -11.544 2.734 1.00 0.00 H new ATOM 128 N ALA A 12 -0.423 -4.488 0.894 1.00 0.00 N ATOM 129 CA ALA A 12 -1.219 -3.721 -0.057 1.00 0.00 C ATOM 130 C ALA A 12 -0.413 -3.393 -1.309 1.00 0.00 C ATOM 131 O ALA A 12 0.777 -3.090 -1.230 1.00 0.00 O ATOM 132 CB ALA A 12 -1.733 -2.445 0.593 1.00 0.00 C ATOM 0 H ALA A 12 0.543 -4.173 0.987 1.00 0.00 H new ATOM 0 HA ALA A 12 -2.071 -4.332 -0.356 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -2.326 -1.882 -0.128 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -2.353 -2.699 1.453 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -0.889 -1.838 0.921 1.00 0.00 H new ATOM 138 N ARG A 13 -1.070 -3.454 -2.463 1.00 0.00 N ATOM 139 CA ARG A 13 -0.413 -3.165 -3.732 1.00 0.00 C ATOM 140 C ARG A 13 -0.717 -1.741 -4.188 1.00 0.00 C ATOM 141 O ARG A 13 -1.812 -1.225 -3.963 1.00 0.00 O ATOM 142 CB ARG A 13 -0.863 -4.161 -4.802 1.00 0.00 C ATOM 143 CG ARG A 13 -0.021 -4.118 -6.066 1.00 0.00 C ATOM 144 CD ARG A 13 -0.820 -4.559 -7.283 1.00 0.00 C ATOM 145 NE ARG A 13 0.044 -4.912 -8.406 1.00 0.00 N ATOM 146 CZ ARG A 13 -0.401 -5.110 -9.642 1.00 0.00 C ATOM 147 NH1 ARG A 13 -1.694 -4.988 -9.912 1.00 0.00 N ATOM 148 NH2 ARG A 13 0.447 -5.428 -10.611 1.00 0.00 N ATOM 0 H ARG A 13 -2.056 -3.701 -2.545 1.00 0.00 H new ATOM 0 HA ARG A 13 0.663 -3.261 -3.586 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -0.828 -5.168 -4.387 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -1.902 -3.959 -5.061 1.00 0.00 H new ATOM 0 HG2 ARG A 13 0.352 -3.106 -6.222 1.00 0.00 H new ATOM 0 HG3 ARG A 13 0.849 -4.764 -5.947 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -1.440 -5.416 -7.019 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -1.495 -3.758 -7.583 1.00 0.00 H new ATOM 0 HE ARG A 13 1.044 -5.012 -8.232 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -2.349 -4.742 -9.170 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -2.033 -5.140 -10.862 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.442 -5.521 -10.408 1.00 0.00 H new ATOM 0 HH22 ARG A 13 0.104 -5.580 -11.560 1.00 0.00 H new ATOM 162 N VAL A 14 0.261 -1.110 -4.831 1.00 0.00 N ATOM 163 CA VAL A 14 0.099 0.254 -5.320 1.00 0.00 C ATOM 164 C VAL A 14 -0.464 0.267 -6.736 1.00 0.00 C ATOM 165 O VAL A 14 0.163 -0.234 -7.670 1.00 0.00 O ATOM 166 CB VAL A 14 1.437 1.018 -5.304 1.00 0.00 C ATOM 167 CG1 VAL A 14 1.328 2.301 -6.115 1.00 0.00 C ATOM 168 CG2 VAL A 14 1.863 1.316 -3.875 1.00 0.00 C ATOM 0 H VAL A 14 1.174 -1.522 -5.025 1.00 0.00 H new ATOM 0 HA VAL A 14 -0.603 0.750 -4.649 1.00 0.00 H new ATOM 0 HB VAL A 14 2.200 0.389 -5.763 1.00 0.00 H new ATOM 0 HG11 VAL A 14 2.282 2.828 -6.093 1.00 0.00 H new ATOM 0 HG12 VAL A 14 1.071 2.059 -7.146 1.00 0.00 H new ATOM 0 HG13 VAL A 14 0.553 2.937 -5.688 1.00 0.00 H new ATOM 0 HG21 VAL A 14 2.810 1.856 -3.883 1.00 0.00 H new ATOM 0 HG22 VAL A 14 1.102 1.925 -3.388 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.983 0.381 -3.329 1.00 0.00 H new ATOM 178 N HIS A 15 -1.652 0.843 -6.889 1.00 0.00 N ATOM 179 CA HIS A 15 -2.301 0.923 -8.193 1.00 0.00 C ATOM 180 C HIS A 15 -2.069 2.288 -8.833 1.00 0.00 C ATOM 181 O HIS A 15 -2.247 2.459 -10.040 1.00 0.00 O ATOM 182 CB HIS A 15 -3.801 0.659 -8.057 1.00 0.00 C ATOM 183 CG HIS A 15 -4.548 1.776 -7.395 1.00 0.00 C ATOM 184 ND1 HIS A 15 -4.898 2.939 -8.049 1.00 0.00 N ATOM 185 CD2 HIS A 15 -5.013 1.904 -6.130 1.00 0.00 C ATOM 186 CE1 HIS A 15 -5.545 3.733 -7.215 1.00 0.00 C ATOM 187 NE2 HIS A 15 -5.628 3.128 -6.044 1.00 0.00 N ATOM 0 H HIS A 15 -2.185 1.261 -6.126 1.00 0.00 H new ATOM 0 HA HIS A 15 -1.862 0.160 -8.837 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -4.223 0.488 -9.047 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -3.950 -0.256 -7.484 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -4.918 1.178 -5.336 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -5.939 4.711 -7.451 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -6.076 3.509 -5.211 1.00 0.00 H new ATOM 195 N THR A 16 -1.669 3.259 -8.018 1.00 0.00 N ATOM 196 CA THR A 16 -1.414 4.609 -8.504 1.00 0.00 C ATOM 197 C THR A 16 0.024 5.030 -8.227 1.00 0.00 C ATOM 198 O THR A 16 0.625 4.610 -7.238 1.00 0.00 O ATOM 199 CB THR A 16 -2.370 5.629 -7.856 1.00 0.00 C ATOM 200 OG1 THR A 16 -2.450 6.807 -8.665 1.00 0.00 O ATOM 201 CG2 THR A 16 -1.899 5.999 -6.457 1.00 0.00 C ATOM 0 H THR A 16 -1.515 3.135 -7.017 1.00 0.00 H new ATOM 0 HA THR A 16 -1.585 4.595 -9.580 1.00 0.00 H new ATOM 0 HB THR A 16 -3.357 5.173 -7.781 1.00 0.00 H new ATOM 0 HG1 THR A 16 -3.061 7.450 -8.247 1.00 0.00 H new ATOM 0 HG21 THR A 16 -2.589 6.720 -6.020 1.00 0.00 H new ATOM 0 HG22 THR A 16 -1.867 5.104 -5.835 1.00 0.00 H new ATOM 0 HG23 THR A 16 -0.903 6.438 -6.513 1.00 0.00 H new ATOM 209 N ASP A 17 0.571 5.863 -9.106 1.00 0.00 N ATOM 210 CA ASP A 17 1.940 6.343 -8.955 1.00 0.00 C ATOM 211 C ASP A 17 1.959 7.775 -8.431 1.00 0.00 C ATOM 212 O ASP A 17 1.605 8.713 -9.146 1.00 0.00 O ATOM 213 CB ASP A 17 2.681 6.265 -10.291 1.00 0.00 C ATOM 214 CG ASP A 17 2.296 5.039 -11.095 1.00 0.00 C ATOM 215 OD1 ASP A 17 1.086 4.838 -11.328 1.00 0.00 O ATOM 216 OD2 ASP A 17 3.206 4.279 -11.491 1.00 0.00 O ATOM 0 H ASP A 17 0.088 6.220 -9.930 1.00 0.00 H new ATOM 0 HA ASP A 17 2.445 5.704 -8.231 1.00 0.00 H new ATOM 0 HB2 ASP A 17 2.467 7.161 -10.875 1.00 0.00 H new ATOM 0 HB3 ASP A 17 3.755 6.253 -10.107 1.00 0.00 H new ATOM 221 N PHE A 18 2.372 7.937 -7.179 1.00 0.00 N ATOM 222 CA PHE A 18 2.435 9.255 -6.558 1.00 0.00 C ATOM 223 C PHE A 18 3.871 9.613 -6.186 1.00 0.00 C ATOM 224 O PHE A 18 4.678 8.740 -5.864 1.00 0.00 O ATOM 225 CB PHE A 18 1.548 9.299 -5.313 1.00 0.00 C ATOM 226 CG PHE A 18 1.696 10.563 -4.515 1.00 0.00 C ATOM 227 CD1 PHE A 18 2.868 10.829 -3.825 1.00 0.00 C ATOM 228 CD2 PHE A 18 0.664 11.485 -4.455 1.00 0.00 C ATOM 229 CE1 PHE A 18 3.007 11.990 -3.090 1.00 0.00 C ATOM 230 CE2 PHE A 18 0.797 12.649 -3.721 1.00 0.00 C ATOM 231 CZ PHE A 18 1.970 12.902 -3.039 1.00 0.00 C ATOM 0 H PHE A 18 2.668 7.171 -6.574 1.00 0.00 H new ATOM 0 HA PHE A 18 2.072 9.986 -7.280 1.00 0.00 H new ATOM 0 HB2 PHE A 18 0.506 9.189 -5.615 1.00 0.00 H new ATOM 0 HB3 PHE A 18 1.787 8.447 -4.676 1.00 0.00 H new ATOM 0 HD1 PHE A 18 3.682 10.120 -3.862 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -0.255 11.292 -4.988 1.00 0.00 H new ATOM 0 HE1 PHE A 18 3.925 12.185 -2.556 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -0.016 13.359 -3.681 1.00 0.00 H new ATOM 0 HZ PHE A 18 2.077 13.811 -2.466 1.00 0.00 H new ATOM 241 N THR A 19 4.184 10.904 -6.234 1.00 0.00 N ATOM 242 CA THR A 19 5.522 11.379 -5.904 1.00 0.00 C ATOM 243 C THR A 19 5.463 12.596 -4.987 1.00 0.00 C ATOM 244 O THR A 19 4.968 13.660 -5.359 1.00 0.00 O ATOM 245 CB THR A 19 6.317 11.744 -7.172 1.00 0.00 C ATOM 246 OG1 THR A 19 6.290 10.652 -8.098 1.00 0.00 O ATOM 247 CG2 THR A 19 7.758 12.088 -6.826 1.00 0.00 C ATOM 0 H THR A 19 3.529 11.640 -6.498 1.00 0.00 H new ATOM 0 HA THR A 19 6.029 10.563 -5.388 1.00 0.00 H new ATOM 0 HB THR A 19 5.851 12.618 -7.628 1.00 0.00 H new ATOM 0 HG1 THR A 19 6.796 10.892 -8.902 1.00 0.00 H new ATOM 0 HG21 THR A 19 8.300 12.342 -7.737 1.00 0.00 H new ATOM 0 HG22 THR A 19 7.775 12.938 -6.144 1.00 0.00 H new ATOM 0 HG23 THR A 19 8.232 11.230 -6.349 1.00 0.00 H new ATOM 255 N PRO A 20 5.980 12.438 -3.759 1.00 0.00 N ATOM 256 CA PRO A 20 5.999 13.515 -2.764 1.00 0.00 C ATOM 257 C PRO A 20 6.969 14.631 -3.136 1.00 0.00 C ATOM 258 O PRO A 20 7.742 14.503 -4.085 1.00 0.00 O ATOM 259 CB PRO A 20 6.460 12.809 -1.487 1.00 0.00 C ATOM 260 CG PRO A 20 7.238 11.631 -1.965 1.00 0.00 C ATOM 261 CD PRO A 20 6.586 11.197 -3.248 1.00 0.00 C ATOM 0 HA PRO A 20 5.028 14.002 -2.672 1.00 0.00 H new ATOM 0 HB2 PRO A 20 7.074 13.466 -0.871 1.00 0.00 H new ATOM 0 HB3 PRO A 20 5.611 12.501 -0.876 1.00 0.00 H new ATOM 0 HG2 PRO A 20 8.283 11.894 -2.128 1.00 0.00 H new ATOM 0 HG3 PRO A 20 7.222 10.828 -1.228 1.00 0.00 H new ATOM 0 HD2 PRO A 20 7.312 10.786 -3.949 1.00 0.00 H new ATOM 0 HD3 PRO A 20 5.836 10.425 -3.077 1.00 0.00 H new ATOM 269 N SER A 21 6.923 15.724 -2.382 1.00 0.00 N ATOM 270 CA SER A 21 7.795 16.865 -2.635 1.00 0.00 C ATOM 271 C SER A 21 9.231 16.552 -2.224 1.00 0.00 C ATOM 272 O SER A 21 9.491 15.673 -1.401 1.00 0.00 O ATOM 273 CB SER A 21 7.293 18.096 -1.879 1.00 0.00 C ATOM 274 OG SER A 21 6.264 18.752 -2.598 1.00 0.00 O ATOM 0 H SER A 21 6.291 15.844 -1.590 1.00 0.00 H new ATOM 0 HA SER A 21 7.778 17.074 -3.705 1.00 0.00 H new ATOM 0 HB2 SER A 21 6.922 17.798 -0.898 1.00 0.00 H new ATOM 0 HB3 SER A 21 8.120 18.786 -1.711 1.00 0.00 H new ATOM 0 HG SER A 21 5.959 19.534 -2.093 1.00 0.00 H new ATOM 280 N PRO A 22 10.187 17.287 -2.810 1.00 0.00 N ATOM 281 CA PRO A 22 11.613 17.108 -2.521 1.00 0.00 C ATOM 282 C PRO A 22 11.982 17.570 -1.115 1.00 0.00 C ATOM 283 O PRO A 22 13.149 17.531 -0.725 1.00 0.00 O ATOM 284 CB PRO A 22 12.301 17.985 -3.570 1.00 0.00 C ATOM 285 CG PRO A 22 11.291 19.022 -3.918 1.00 0.00 C ATOM 286 CD PRO A 22 9.950 18.351 -3.800 1.00 0.00 C ATOM 0 HA PRO A 22 11.909 16.060 -2.562 1.00 0.00 H new ATOM 0 HB2 PRO A 22 13.211 18.436 -3.174 1.00 0.00 H new ATOM 0 HB3 PRO A 22 12.589 17.403 -4.446 1.00 0.00 H new ATOM 0 HG2 PRO A 22 11.361 19.876 -3.244 1.00 0.00 H new ATOM 0 HG3 PRO A 22 11.451 19.399 -4.928 1.00 0.00 H new ATOM 0 HD2 PRO A 22 9.181 19.047 -3.466 1.00 0.00 H new ATOM 0 HD3 PRO A 22 9.619 17.944 -4.755 1.00 0.00 H new ATOM 294 N TYR A 23 10.981 18.007 -0.359 1.00 0.00 N ATOM 295 CA TYR A 23 11.201 18.478 1.003 1.00 0.00 C ATOM 296 C TYR A 23 10.490 17.581 2.011 1.00 0.00 C ATOM 297 O TYR A 23 10.864 17.526 3.183 1.00 0.00 O ATOM 298 CB TYR A 23 10.712 19.920 1.151 1.00 0.00 C ATOM 299 CG TYR A 23 11.244 20.852 0.086 1.00 0.00 C ATOM 300 CD1 TYR A 23 12.585 21.215 0.061 1.00 0.00 C ATOM 301 CD2 TYR A 23 10.406 21.372 -0.893 1.00 0.00 C ATOM 302 CE1 TYR A 23 13.076 22.067 -0.909 1.00 0.00 C ATOM 303 CE2 TYR A 23 10.889 22.223 -1.867 1.00 0.00 C ATOM 304 CZ TYR A 23 12.224 22.568 -1.871 1.00 0.00 C ATOM 305 OH TYR A 23 12.708 23.418 -2.840 1.00 0.00 O ATOM 0 H TYR A 23 10.009 18.045 -0.666 1.00 0.00 H new ATOM 0 HA TYR A 23 12.272 18.442 1.205 1.00 0.00 H new ATOM 0 HB2 TYR A 23 9.622 19.930 1.120 1.00 0.00 H new ATOM 0 HB3 TYR A 23 11.006 20.296 2.131 1.00 0.00 H new ATOM 0 HD1 TYR A 23 13.255 20.824 0.813 1.00 0.00 H new ATOM 0 HD2 TYR A 23 9.359 21.106 -0.892 1.00 0.00 H new ATOM 0 HE1 TYR A 23 14.121 22.339 -0.914 1.00 0.00 H new ATOM 0 HE2 TYR A 23 10.225 22.616 -2.622 1.00 0.00 H new ATOM 0 HH TYR A 23 11.979 23.679 -3.441 1.00 0.00 H new ATOM 315 N ASP A 24 9.461 16.880 1.547 1.00 0.00 N ATOM 316 CA ASP A 24 8.697 15.984 2.407 1.00 0.00 C ATOM 317 C ASP A 24 9.265 14.569 2.358 1.00 0.00 C ATOM 318 O ASP A 24 9.147 13.875 1.347 1.00 0.00 O ATOM 319 CB ASP A 24 7.226 15.971 1.987 1.00 0.00 C ATOM 320 CG ASP A 24 6.436 17.104 2.612 1.00 0.00 C ATOM 321 OD1 ASP A 24 6.830 17.572 3.700 1.00 0.00 O ATOM 322 OD2 ASP A 24 5.423 17.523 2.013 1.00 0.00 O ATOM 0 H ASP A 24 9.137 16.915 0.580 1.00 0.00 H new ATOM 0 HA ASP A 24 8.772 16.351 3.431 1.00 0.00 H new ATOM 0 HB2 ASP A 24 7.160 16.042 0.901 1.00 0.00 H new ATOM 0 HB3 ASP A 24 6.778 15.019 2.272 1.00 0.00 H new ATOM 327 N THR A 25 9.883 14.146 3.456 1.00 0.00 N ATOM 328 CA THR A 25 10.471 12.815 3.538 1.00 0.00 C ATOM 329 C THR A 25 9.503 11.824 4.174 1.00 0.00 C ATOM 330 O THR A 25 9.667 10.611 4.044 1.00 0.00 O ATOM 331 CB THR A 25 11.780 12.829 4.350 1.00 0.00 C ATOM 332 OG1 THR A 25 12.282 11.495 4.492 1.00 0.00 O ATOM 333 CG2 THR A 25 11.558 13.441 5.725 1.00 0.00 C ATOM 0 H THR A 25 9.989 14.707 4.302 1.00 0.00 H new ATOM 0 HA THR A 25 10.688 12.502 2.517 1.00 0.00 H new ATOM 0 HB THR A 25 12.508 13.436 3.813 1.00 0.00 H new ATOM 0 HG1 THR A 25 12.895 11.456 5.256 1.00 0.00 H new ATOM 0 HG21 THR A 25 12.496 13.440 6.280 1.00 0.00 H new ATOM 0 HG22 THR A 25 11.203 14.466 5.614 1.00 0.00 H new ATOM 0 HG23 THR A 25 10.815 12.857 6.268 1.00 0.00 H new ATOM 341 N ASP A 26 8.493 12.348 4.860 1.00 0.00 N ATOM 342 CA ASP A 26 7.496 11.509 5.515 1.00 0.00 C ATOM 343 C ASP A 26 6.682 10.730 4.486 1.00 0.00 C ATOM 344 O ASP A 26 6.405 9.544 4.668 1.00 0.00 O ATOM 345 CB ASP A 26 6.567 12.363 6.379 1.00 0.00 C ATOM 346 CG ASP A 26 7.307 13.465 7.110 1.00 0.00 C ATOM 347 OD1 ASP A 26 7.785 13.213 8.237 1.00 0.00 O ATOM 348 OD2 ASP A 26 7.410 14.579 6.556 1.00 0.00 O ATOM 0 H ASP A 26 8.343 13.350 4.977 1.00 0.00 H new ATOM 0 HA ASP A 26 8.019 10.797 6.153 1.00 0.00 H new ATOM 0 HB2 ASP A 26 5.794 12.804 5.750 1.00 0.00 H new ATOM 0 HB3 ASP A 26 6.062 11.725 7.105 1.00 0.00 H new ATOM 353 N SER A 27 6.300 11.405 3.407 1.00 0.00 N ATOM 354 CA SER A 27 5.513 10.777 2.352 1.00 0.00 C ATOM 355 C SER A 27 6.355 9.775 1.569 1.00 0.00 C ATOM 356 O SER A 27 7.454 10.093 1.111 1.00 0.00 O ATOM 357 CB SER A 27 4.952 11.840 1.404 1.00 0.00 C ATOM 358 OG SER A 27 3.816 12.474 1.965 1.00 0.00 O ATOM 0 H SER A 27 6.522 12.386 3.240 1.00 0.00 H new ATOM 0 HA SER A 27 4.685 10.243 2.819 1.00 0.00 H new ATOM 0 HB2 SER A 27 5.720 12.584 1.191 1.00 0.00 H new ATOM 0 HB3 SER A 27 4.683 11.379 0.454 1.00 0.00 H new ATOM 0 HG SER A 27 3.477 13.150 1.341 1.00 0.00 H new ATOM 364 N LEU A 28 5.833 8.563 1.419 1.00 0.00 N ATOM 365 CA LEU A 28 6.536 7.512 0.691 1.00 0.00 C ATOM 366 C LEU A 28 6.262 7.609 -0.806 1.00 0.00 C ATOM 367 O LEU A 28 5.239 8.151 -1.228 1.00 0.00 O ATOM 368 CB LEU A 28 6.114 6.136 1.209 1.00 0.00 C ATOM 369 CG LEU A 28 6.276 5.907 2.713 1.00 0.00 C ATOM 370 CD1 LEU A 28 5.487 4.684 3.154 1.00 0.00 C ATOM 371 CD2 LEU A 28 7.746 5.754 3.074 1.00 0.00 C ATOM 0 H LEU A 28 4.926 8.283 1.792 1.00 0.00 H new ATOM 0 HA LEU A 28 7.605 7.644 0.855 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.068 5.977 0.948 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.693 5.378 0.682 1.00 0.00 H new ATOM 0 HG LEU A 28 5.882 6.777 3.238 1.00 0.00 H new ATOM 0 HD11 LEU A 28 5.614 4.536 4.226 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.431 4.833 2.931 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.850 3.805 2.621 1.00 0.00 H new ATOM 0 HD21 LEU A 28 7.842 5.592 4.148 1.00 0.00 H new ATOM 0 HD22 LEU A 28 8.165 4.902 2.539 1.00 0.00 H new ATOM 0 HD23 LEU A 28 8.285 6.659 2.794 1.00 0.00 H new ATOM 383 N LYS A 29 7.181 7.080 -1.607 1.00 0.00 N ATOM 384 CA LYS A 29 7.038 7.103 -3.057 1.00 0.00 C ATOM 385 C LYS A 29 6.221 5.910 -3.543 1.00 0.00 C ATOM 386 O LYS A 29 6.717 4.784 -3.593 1.00 0.00 O ATOM 387 CB LYS A 29 8.414 7.099 -3.726 1.00 0.00 C ATOM 388 CG LYS A 29 8.407 7.661 -5.137 1.00 0.00 C ATOM 389 CD LYS A 29 9.807 8.030 -5.598 1.00 0.00 C ATOM 390 CE LYS A 29 9.873 8.191 -7.109 1.00 0.00 C ATOM 391 NZ LYS A 29 11.220 7.851 -7.644 1.00 0.00 N ATOM 0 H LYS A 29 8.034 6.630 -1.275 1.00 0.00 H new ATOM 0 HA LYS A 29 6.511 8.017 -3.330 1.00 0.00 H new ATOM 0 HB2 LYS A 29 9.107 7.679 -3.116 1.00 0.00 H new ATOM 0 HB3 LYS A 29 8.792 6.077 -3.753 1.00 0.00 H new ATOM 0 HG2 LYS A 29 7.980 6.927 -5.820 1.00 0.00 H new ATOM 0 HG3 LYS A 29 7.766 8.542 -5.175 1.00 0.00 H new ATOM 0 HD2 LYS A 29 10.116 8.959 -5.118 1.00 0.00 H new ATOM 0 HD3 LYS A 29 10.510 7.259 -5.282 1.00 0.00 H new ATOM 0 HE2 LYS A 29 9.125 7.551 -7.576 1.00 0.00 H new ATOM 0 HE3 LYS A 29 9.625 9.218 -7.376 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 11.224 7.973 -8.677 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 11.931 8.479 -7.218 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 11.447 6.863 -7.411 1.00 0.00 H new ATOM 405 N LEU A 30 4.967 6.164 -3.902 1.00 0.00 N ATOM 406 CA LEU A 30 4.082 5.110 -4.386 1.00 0.00 C ATOM 407 C LEU A 30 4.170 4.979 -5.903 1.00 0.00 C ATOM 408 O LEU A 30 4.010 5.958 -6.632 1.00 0.00 O ATOM 409 CB LEU A 30 2.638 5.400 -3.971 1.00 0.00 C ATOM 410 CG LEU A 30 2.407 5.661 -2.482 1.00 0.00 C ATOM 411 CD1 LEU A 30 0.979 6.123 -2.236 1.00 0.00 C ATOM 412 CD2 LEU A 30 2.713 4.412 -1.668 1.00 0.00 C ATOM 0 H LEU A 30 4.541 7.090 -3.867 1.00 0.00 H new ATOM 0 HA LEU A 30 4.401 4.168 -3.939 1.00 0.00 H new ATOM 0 HB2 LEU A 30 2.288 6.268 -4.530 1.00 0.00 H new ATOM 0 HB3 LEU A 30 2.018 4.555 -4.272 1.00 0.00 H new ATOM 0 HG LEU A 30 3.084 6.454 -2.163 1.00 0.00 H new ATOM 0 HD11 LEU A 30 0.833 6.304 -1.171 1.00 0.00 H new ATOM 0 HD12 LEU A 30 0.794 7.044 -2.789 1.00 0.00 H new ATOM 0 HD13 LEU A 30 0.285 5.353 -2.572 1.00 0.00 H new ATOM 0 HD21 LEU A 30 2.543 4.616 -0.611 1.00 0.00 H new ATOM 0 HD22 LEU A 30 2.062 3.599 -1.990 1.00 0.00 H new ATOM 0 HD23 LEU A 30 3.754 4.125 -1.820 1.00 0.00 H new ATOM 424 N LYS A 31 4.424 3.762 -6.372 1.00 0.00 N ATOM 425 CA LYS A 31 4.530 3.500 -7.802 1.00 0.00 C ATOM 426 C LYS A 31 3.688 2.291 -8.198 1.00 0.00 C ATOM 427 O LYS A 31 3.622 1.301 -7.468 1.00 0.00 O ATOM 428 CB LYS A 31 5.991 3.266 -8.192 1.00 0.00 C ATOM 429 CG LYS A 31 6.316 3.686 -9.615 1.00 0.00 C ATOM 430 CD LYS A 31 6.070 2.555 -10.600 1.00 0.00 C ATOM 431 CE LYS A 31 5.947 3.074 -12.024 1.00 0.00 C ATOM 432 NZ LYS A 31 5.216 2.117 -12.901 1.00 0.00 N ATOM 0 H LYS A 31 4.560 2.941 -5.782 1.00 0.00 H new ATOM 0 HA LYS A 31 4.153 4.373 -8.334 1.00 0.00 H new ATOM 0 HB2 LYS A 31 6.634 3.815 -7.504 1.00 0.00 H new ATOM 0 HB3 LYS A 31 6.225 2.208 -8.072 1.00 0.00 H new ATOM 0 HG2 LYS A 31 5.707 4.547 -9.889 1.00 0.00 H new ATOM 0 HG3 LYS A 31 7.358 4.001 -9.674 1.00 0.00 H new ATOM 0 HD2 LYS A 31 6.888 1.837 -10.543 1.00 0.00 H new ATOM 0 HD3 LYS A 31 5.159 2.023 -10.325 1.00 0.00 H new ATOM 0 HE2 LYS A 31 5.427 4.032 -12.018 1.00 0.00 H new ATOM 0 HE3 LYS A 31 6.941 3.254 -12.432 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 5.673 2.084 -13.835 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 5.235 1.170 -12.472 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 4.230 2.429 -13.009 1.00 0.00 H new ATOM 446 N LYS A 32 3.046 2.376 -9.358 1.00 0.00 N ATOM 447 CA LYS A 32 2.211 1.289 -9.853 1.00 0.00 C ATOM 448 C LYS A 32 2.985 -0.025 -9.876 1.00 0.00 C ATOM 449 O LYS A 32 3.913 -0.196 -10.666 1.00 0.00 O ATOM 450 CB LYS A 32 1.694 1.613 -11.256 1.00 0.00 C ATOM 451 CG LYS A 32 0.585 0.687 -11.725 1.00 0.00 C ATOM 452 CD LYS A 32 -0.270 1.340 -12.798 1.00 0.00 C ATOM 453 CE LYS A 32 0.432 1.340 -14.147 1.00 0.00 C ATOM 454 NZ LYS A 32 -0.310 2.143 -15.159 1.00 0.00 N ATOM 0 H LYS A 32 3.088 3.188 -9.974 1.00 0.00 H new ATOM 0 HA LYS A 32 1.363 1.179 -9.177 1.00 0.00 H new ATOM 0 HB2 LYS A 32 1.329 2.640 -11.271 1.00 0.00 H new ATOM 0 HB3 LYS A 32 2.523 1.559 -11.961 1.00 0.00 H new ATOM 0 HG2 LYS A 32 1.019 -0.234 -12.115 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -0.042 0.410 -10.877 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -1.219 0.810 -12.881 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -0.501 2.365 -12.507 1.00 0.00 H new ATOM 0 HE2 LYS A 32 1.439 1.741 -14.032 1.00 0.00 H new ATOM 0 HE3 LYS A 32 0.536 0.315 -14.502 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 0.201 2.118 -16.065 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -1.262 1.745 -15.288 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -0.387 3.127 -14.832 1.00 0.00 H new ATOM 468 N GLY A 33 2.596 -0.952 -9.006 1.00 0.00 N ATOM 469 CA GLY A 33 3.264 -2.239 -8.944 1.00 0.00 C ATOM 470 C GLY A 33 4.335 -2.286 -7.872 1.00 0.00 C ATOM 471 O GLY A 33 5.460 -2.714 -8.128 1.00 0.00 O ATOM 0 H GLY A 33 1.830 -0.835 -8.343 1.00 0.00 H new ATOM 0 HA2 GLY A 33 2.527 -3.018 -8.751 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.714 -2.458 -9.912 1.00 0.00 H new ATOM 475 N ASP A 34 3.985 -1.843 -6.669 1.00 0.00 N ATOM 476 CA ASP A 34 4.925 -1.836 -5.554 1.00 0.00 C ATOM 477 C ASP A 34 4.247 -2.303 -4.270 1.00 0.00 C ATOM 478 O ASP A 34 3.210 -1.770 -3.875 1.00 0.00 O ATOM 479 CB ASP A 34 5.506 -0.435 -5.359 1.00 0.00 C ATOM 480 CG ASP A 34 6.473 -0.051 -6.462 1.00 0.00 C ATOM 481 OD1 ASP A 34 6.241 -0.453 -7.621 1.00 0.00 O ATOM 482 OD2 ASP A 34 7.462 0.652 -6.166 1.00 0.00 O ATOM 0 H ASP A 34 3.058 -1.484 -6.441 1.00 0.00 H new ATOM 0 HA ASP A 34 5.735 -2.527 -5.788 1.00 0.00 H new ATOM 0 HB2 ASP A 34 4.693 0.291 -5.323 1.00 0.00 H new ATOM 0 HB3 ASP A 34 6.018 -0.388 -4.398 1.00 0.00 H new ATOM 487 N ILE A 35 4.839 -3.302 -3.624 1.00 0.00 N ATOM 488 CA ILE A 35 4.293 -3.840 -2.384 1.00 0.00 C ATOM 489 C ILE A 35 4.733 -3.010 -1.183 1.00 0.00 C ATOM 490 O ILE A 35 5.871 -2.543 -1.123 1.00 0.00 O ATOM 491 CB ILE A 35 4.722 -5.303 -2.168 1.00 0.00 C ATOM 492 CG1 ILE A 35 4.207 -6.182 -3.310 1.00 0.00 C ATOM 493 CG2 ILE A 35 4.212 -5.812 -0.829 1.00 0.00 C ATOM 494 CD1 ILE A 35 2.763 -5.916 -3.674 1.00 0.00 C ATOM 0 H ILE A 35 5.697 -3.755 -3.939 1.00 0.00 H new ATOM 0 HA ILE A 35 3.207 -3.798 -2.473 1.00 0.00 H new ATOM 0 HB ILE A 35 5.811 -5.350 -2.161 1.00 0.00 H new ATOM 0 HG12 ILE A 35 4.830 -6.022 -4.190 1.00 0.00 H new ATOM 0 HG13 ILE A 35 4.315 -7.229 -3.029 1.00 0.00 H new ATOM 0 HG21 ILE A 35 4.523 -6.847 -0.691 1.00 0.00 H new ATOM 0 HG22 ILE A 35 4.623 -5.199 -0.026 1.00 0.00 H new ATOM 0 HG23 ILE A 35 3.124 -5.755 -0.808 1.00 0.00 H new ATOM 0 HD11 ILE A 35 2.466 -6.575 -4.490 1.00 0.00 H new ATOM 0 HD12 ILE A 35 2.129 -6.104 -2.808 1.00 0.00 H new ATOM 0 HD13 ILE A 35 2.652 -4.878 -3.987 1.00 0.00 H new ATOM 506 N ILE A 36 3.826 -2.832 -0.229 1.00 0.00 N ATOM 507 CA ILE A 36 4.122 -2.061 0.972 1.00 0.00 C ATOM 508 C ILE A 36 3.712 -2.822 2.229 1.00 0.00 C ATOM 509 O ILE A 36 2.529 -3.073 2.456 1.00 0.00 O ATOM 510 CB ILE A 36 3.408 -0.697 0.956 1.00 0.00 C ATOM 511 CG1 ILE A 36 3.839 0.114 -0.268 1.00 0.00 C ATOM 512 CG2 ILE A 36 3.702 0.070 2.236 1.00 0.00 C ATOM 513 CD1 ILE A 36 2.934 1.290 -0.563 1.00 0.00 C ATOM 0 H ILE A 36 2.880 -3.211 -0.264 1.00 0.00 H new ATOM 0 HA ILE A 36 5.200 -1.898 0.984 1.00 0.00 H new ATOM 0 HB ILE A 36 2.333 -0.867 0.896 1.00 0.00 H new ATOM 0 HG12 ILE A 36 4.855 0.478 -0.114 1.00 0.00 H new ATOM 0 HG13 ILE A 36 3.864 -0.542 -1.138 1.00 0.00 H new ATOM 0 HG21 ILE A 36 3.190 1.032 2.209 1.00 0.00 H new ATOM 0 HG22 ILE A 36 3.351 -0.504 3.093 1.00 0.00 H new ATOM 0 HG23 ILE A 36 4.776 0.233 2.324 1.00 0.00 H new ATOM 0 HD11 ILE A 36 3.300 1.819 -1.443 1.00 0.00 H new ATOM 0 HD12 ILE A 36 1.921 0.932 -0.750 1.00 0.00 H new ATOM 0 HD13 ILE A 36 2.928 1.968 0.291 1.00 0.00 H new ATOM 525 N ASP A 37 4.698 -3.185 3.042 1.00 0.00 N ATOM 526 CA ASP A 37 4.440 -3.915 4.278 1.00 0.00 C ATOM 527 C ASP A 37 3.855 -2.991 5.342 1.00 0.00 C ATOM 528 O ASP A 37 4.523 -2.070 5.813 1.00 0.00 O ATOM 529 CB ASP A 37 5.729 -4.557 4.794 1.00 0.00 C ATOM 530 CG ASP A 37 5.950 -5.946 4.229 1.00 0.00 C ATOM 531 OD1 ASP A 37 5.165 -6.856 4.568 1.00 0.00 O ATOM 532 OD2 ASP A 37 6.909 -6.124 3.449 1.00 0.00 O ATOM 0 H ASP A 37 5.683 -2.986 2.868 1.00 0.00 H new ATOM 0 HA ASP A 37 3.713 -4.699 4.064 1.00 0.00 H new ATOM 0 HB2 ASP A 37 6.577 -3.923 4.534 1.00 0.00 H new ATOM 0 HB3 ASP A 37 5.694 -4.612 5.882 1.00 0.00 H new ATOM 537 N ILE A 38 2.605 -3.244 5.715 1.00 0.00 N ATOM 538 CA ILE A 38 1.931 -2.435 6.724 1.00 0.00 C ATOM 539 C ILE A 38 2.384 -2.819 8.128 1.00 0.00 C ATOM 540 O ILE A 38 2.369 -3.994 8.497 1.00 0.00 O ATOM 541 CB ILE A 38 0.401 -2.582 6.632 1.00 0.00 C ATOM 542 CG1 ILE A 38 -0.078 -2.275 5.211 1.00 0.00 C ATOM 543 CG2 ILE A 38 -0.280 -1.664 7.636 1.00 0.00 C ATOM 544 CD1 ILE A 38 -1.565 -2.472 5.019 1.00 0.00 C ATOM 0 H ILE A 38 2.039 -4.002 5.334 1.00 0.00 H new ATOM 0 HA ILE A 38 2.201 -1.397 6.529 1.00 0.00 H new ATOM 0 HB ILE A 38 0.134 -3.612 6.871 1.00 0.00 H new ATOM 0 HG12 ILE A 38 0.179 -1.245 4.964 1.00 0.00 H new ATOM 0 HG13 ILE A 38 0.459 -2.914 4.509 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -1.361 -1.779 7.559 1.00 0.00 H new ATOM 0 HG22 ILE A 38 0.042 -1.925 8.644 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -0.009 -0.629 7.425 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -1.833 -2.236 3.989 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -1.825 -3.508 5.234 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -2.110 -1.813 5.696 1.00 0.00 H new ATOM 556 N ILE A 39 2.785 -1.820 8.908 1.00 0.00 N ATOM 557 CA ILE A 39 3.238 -2.053 10.274 1.00 0.00 C ATOM 558 C ILE A 39 2.099 -1.868 11.270 1.00 0.00 C ATOM 559 O ILE A 39 1.887 -2.705 12.148 1.00 0.00 O ATOM 560 CB ILE A 39 4.394 -1.108 10.651 1.00 0.00 C ATOM 561 CG1 ILE A 39 5.588 -1.329 9.719 1.00 0.00 C ATOM 562 CG2 ILE A 39 4.801 -1.322 12.101 1.00 0.00 C ATOM 563 CD1 ILE A 39 5.549 -0.471 8.474 1.00 0.00 C ATOM 0 H ILE A 39 2.805 -0.842 8.617 1.00 0.00 H new ATOM 0 HA ILE A 39 3.592 -3.083 10.319 1.00 0.00 H new ATOM 0 HB ILE A 39 4.054 -0.079 10.537 1.00 0.00 H new ATOM 0 HG12 ILE A 39 6.508 -1.121 10.265 1.00 0.00 H new ATOM 0 HG13 ILE A 39 5.621 -2.378 9.426 1.00 0.00 H new ATOM 0 HG21 ILE A 39 5.619 -0.647 12.353 1.00 0.00 H new ATOM 0 HG22 ILE A 39 3.950 -1.119 12.751 1.00 0.00 H new ATOM 0 HG23 ILE A 39 5.126 -2.353 12.239 1.00 0.00 H new ATOM 0 HD11 ILE A 39 6.425 -0.680 7.860 1.00 0.00 H new ATOM 0 HD12 ILE A 39 4.646 -0.695 7.906 1.00 0.00 H new ATOM 0 HD13 ILE A 39 5.547 0.582 8.757 1.00 0.00 H new ATOM 575 N SER A 40 1.368 -0.768 11.128 1.00 0.00 N ATOM 576 CA SER A 40 0.251 -0.472 12.017 1.00 0.00 C ATOM 577 C SER A 40 -0.897 0.177 11.250 1.00 0.00 C ATOM 578 O SER A 40 -0.679 0.908 10.283 1.00 0.00 O ATOM 579 CB SER A 40 0.705 0.448 13.152 1.00 0.00 C ATOM 580 OG SER A 40 -0.159 0.344 14.270 1.00 0.00 O ATOM 0 H SER A 40 1.529 -0.066 10.405 1.00 0.00 H new ATOM 0 HA SER A 40 -0.103 -1.412 12.440 1.00 0.00 H new ATOM 0 HB2 SER A 40 1.722 0.190 13.449 1.00 0.00 H new ATOM 0 HB3 SER A 40 0.728 1.480 12.801 1.00 0.00 H new ATOM 0 HG SER A 40 0.154 0.940 14.982 1.00 0.00 H new ATOM 586 N LYS A 41 -2.122 -0.096 11.687 1.00 0.00 N ATOM 587 CA LYS A 41 -3.306 0.461 11.044 1.00 0.00 C ATOM 588 C LYS A 41 -4.358 0.844 12.080 1.00 0.00 C ATOM 589 O LYS A 41 -5.078 -0.002 12.612 1.00 0.00 O ATOM 590 CB LYS A 41 -3.894 -0.546 10.053 1.00 0.00 C ATOM 591 CG LYS A 41 -3.098 -0.668 8.765 1.00 0.00 C ATOM 592 CD LYS A 41 -3.529 -1.878 7.955 1.00 0.00 C ATOM 593 CE LYS A 41 -4.815 -1.607 7.189 1.00 0.00 C ATOM 594 NZ LYS A 41 -5.562 -2.861 6.898 1.00 0.00 N ATOM 0 H LYS A 41 -2.321 -0.700 12.484 1.00 0.00 H new ATOM 0 HA LYS A 41 -3.008 1.360 10.505 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -3.948 -1.524 10.531 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -4.916 -0.252 9.812 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -3.229 0.235 8.169 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -2.036 -0.745 8.999 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -2.738 -2.149 7.256 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -3.673 -2.730 8.620 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -5.447 -0.934 7.768 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -4.580 -1.099 6.254 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -6.432 -2.634 6.375 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -4.968 -3.493 6.324 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -5.809 -3.333 7.791 1.00 0.00 H new ATOM 608 N PRO A 42 -4.452 2.149 12.375 1.00 0.00 N ATOM 609 CA PRO A 42 -5.415 2.674 13.348 1.00 0.00 C ATOM 610 C PRO A 42 -6.853 2.582 12.848 1.00 0.00 C ATOM 611 O PRO A 42 -7.112 2.314 11.674 1.00 0.00 O ATOM 612 CB PRO A 42 -4.997 4.137 13.507 1.00 0.00 C ATOM 613 CG PRO A 42 -4.308 4.476 12.230 1.00 0.00 C ATOM 614 CD PRO A 42 -3.627 3.213 11.780 1.00 0.00 C ATOM 0 HA PRO A 42 -5.402 2.109 14.280 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -5.862 4.780 13.673 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -4.333 4.268 14.362 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -5.021 4.823 11.482 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -3.585 5.278 12.378 1.00 0.00 H new ATOM 0 HD2 PRO A 42 -3.598 3.138 10.693 1.00 0.00 H new ATOM 0 HD3 PRO A 42 -2.596 3.166 12.131 1.00 0.00 H new ATOM 622 N PRO A 43 -7.812 2.810 13.757 1.00 0.00 N ATOM 623 CA PRO A 43 -9.240 2.760 13.431 1.00 0.00 C ATOM 624 C PRO A 43 -9.673 3.920 12.540 1.00 0.00 C ATOM 625 O PRO A 43 -10.557 3.771 11.697 1.00 0.00 O ATOM 626 CB PRO A 43 -9.921 2.854 14.799 1.00 0.00 C ATOM 627 CG PRO A 43 -8.934 3.557 15.665 1.00 0.00 C ATOM 628 CD PRO A 43 -7.577 3.135 15.174 1.00 0.00 C ATOM 0 HA PRO A 43 -9.498 1.861 12.872 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -10.858 3.407 14.738 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -10.159 1.865 15.192 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -9.055 4.638 15.596 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -9.071 3.287 16.712 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -6.843 3.933 15.287 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -7.200 2.274 15.726 1.00 0.00 H new ATOM 636 N MET A 44 -9.043 5.074 12.732 1.00 0.00 N ATOM 637 CA MET A 44 -9.362 6.259 11.945 1.00 0.00 C ATOM 638 C MET A 44 -8.105 7.074 11.655 1.00 0.00 C ATOM 639 O MET A 44 -7.509 7.656 12.560 1.00 0.00 O ATOM 640 CB MET A 44 -10.388 7.125 12.679 1.00 0.00 C ATOM 641 CG MET A 44 -11.821 6.649 12.504 1.00 0.00 C ATOM 642 SD MET A 44 -12.311 5.445 13.753 1.00 0.00 S ATOM 643 CE MET A 44 -13.910 4.939 13.126 1.00 0.00 C ATOM 0 H MET A 44 -8.309 5.214 13.426 1.00 0.00 H new ATOM 0 HA MET A 44 -9.787 5.931 10.997 1.00 0.00 H new ATOM 0 HB2 MET A 44 -10.146 7.139 13.742 1.00 0.00 H new ATOM 0 HB3 MET A 44 -10.308 8.151 12.320 1.00 0.00 H new ATOM 0 HG2 MET A 44 -12.492 7.506 12.549 1.00 0.00 H new ATOM 0 HG3 MET A 44 -11.934 6.206 11.514 1.00 0.00 H new ATOM 0 HE1 MET A 44 -14.343 4.193 13.793 1.00 0.00 H new ATOM 0 HE2 MET A 44 -14.570 5.805 13.072 1.00 0.00 H new ATOM 0 HE3 MET A 44 -13.792 4.511 12.131 1.00 0.00 H new ATOM 653 N GLY A 45 -7.708 7.111 10.387 1.00 0.00 N ATOM 654 CA GLY A 45 -6.524 7.856 10.001 1.00 0.00 C ATOM 655 C GLY A 45 -5.732 7.164 8.911 1.00 0.00 C ATOM 656 O GLY A 45 -6.196 6.188 8.319 1.00 0.00 O ATOM 0 H GLY A 45 -8.185 6.638 9.620 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -6.819 8.848 9.657 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -5.887 7.997 10.874 1.00 0.00 H new ATOM 660 N THR A 46 -4.532 7.668 8.642 1.00 0.00 N ATOM 661 CA THR A 46 -3.674 7.094 7.613 1.00 0.00 C ATOM 662 C THR A 46 -2.983 5.831 8.115 1.00 0.00 C ATOM 663 O THR A 46 -2.926 5.581 9.319 1.00 0.00 O ATOM 664 CB THR A 46 -2.604 8.099 7.147 1.00 0.00 C ATOM 665 OG1 THR A 46 -3.204 9.378 6.911 1.00 0.00 O ATOM 666 CG2 THR A 46 -1.920 7.613 5.879 1.00 0.00 C ATOM 0 H THR A 46 -4.132 8.474 9.123 1.00 0.00 H new ATOM 0 HA THR A 46 -4.318 6.843 6.770 1.00 0.00 H new ATOM 0 HB THR A 46 -1.854 8.188 7.933 1.00 0.00 H new ATOM 0 HG1 THR A 46 -2.517 10.012 6.617 1.00 0.00 H new ATOM 0 HG21 THR A 46 -1.169 8.339 5.570 1.00 0.00 H new ATOM 0 HG22 THR A 46 -1.440 6.653 6.070 1.00 0.00 H new ATOM 0 HG23 THR A 46 -2.661 7.497 5.088 1.00 0.00 H new ATOM 674 N TRP A 47 -2.460 5.039 7.186 1.00 0.00 N ATOM 675 CA TRP A 47 -1.772 3.802 7.536 1.00 0.00 C ATOM 676 C TRP A 47 -0.260 3.976 7.450 1.00 0.00 C ATOM 677 O TRP A 47 0.230 4.925 6.838 1.00 0.00 O ATOM 678 CB TRP A 47 -2.220 2.667 6.615 1.00 0.00 C ATOM 679 CG TRP A 47 -3.630 2.223 6.861 1.00 0.00 C ATOM 680 CD1 TRP A 47 -4.417 2.549 7.929 1.00 0.00 C ATOM 681 CD2 TRP A 47 -4.419 1.371 6.024 1.00 0.00 C ATOM 682 NE1 TRP A 47 -5.648 1.950 7.806 1.00 0.00 N ATOM 683 CE2 TRP A 47 -5.675 1.223 6.646 1.00 0.00 C ATOM 684 CE3 TRP A 47 -4.189 0.720 4.809 1.00 0.00 C ATOM 685 CZ2 TRP A 47 -6.693 0.450 6.092 1.00 0.00 C ATOM 686 CZ3 TRP A 47 -5.199 -0.047 4.262 1.00 0.00 C ATOM 687 CH2 TRP A 47 -6.439 -0.176 4.902 1.00 0.00 C ATOM 0 H TRP A 47 -2.499 5.231 6.185 1.00 0.00 H new ATOM 0 HA TRP A 47 -2.032 3.550 8.564 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -2.124 2.991 5.579 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -1.551 1.817 6.746 1.00 0.00 H new ATOM 0 HD1 TRP A 47 -4.116 3.184 8.749 1.00 0.00 H new ATOM 0 HE1 TRP A 47 -6.417 2.034 8.471 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -3.238 0.815 4.306 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -7.649 0.348 6.584 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -5.030 -0.556 3.325 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -7.209 -0.781 4.447 1.00 0.00 H new ATOM 698 N MET A 48 0.474 3.055 8.065 1.00 0.00 N ATOM 699 CA MET A 48 1.932 3.108 8.056 1.00 0.00 C ATOM 700 C MET A 48 2.518 1.839 7.446 1.00 0.00 C ATOM 701 O MET A 48 2.237 0.732 7.904 1.00 0.00 O ATOM 702 CB MET A 48 2.466 3.299 9.476 1.00 0.00 C ATOM 703 CG MET A 48 3.872 3.874 9.525 1.00 0.00 C ATOM 704 SD MET A 48 3.885 5.677 9.569 1.00 0.00 S ATOM 705 CE MET A 48 4.504 5.970 11.224 1.00 0.00 C ATOM 0 H MET A 48 0.084 2.263 8.576 1.00 0.00 H new ATOM 0 HA MET A 48 2.236 3.958 7.445 1.00 0.00 H new ATOM 0 HB2 MET A 48 1.793 3.960 10.022 1.00 0.00 H new ATOM 0 HB3 MET A 48 2.457 2.338 9.991 1.00 0.00 H new ATOM 0 HG2 MET A 48 4.387 3.489 10.405 1.00 0.00 H new ATOM 0 HG3 MET A 48 4.431 3.532 8.654 1.00 0.00 H new ATOM 0 HE1 MET A 48 4.569 7.043 11.403 1.00 0.00 H new ATOM 0 HE2 MET A 48 3.827 5.521 11.951 1.00 0.00 H new ATOM 0 HE3 MET A 48 5.493 5.524 11.327 1.00 0.00 H new ATOM 715 N GLY A 49 3.334 2.007 6.410 1.00 0.00 N ATOM 716 CA GLY A 49 3.946 0.866 5.754 1.00 0.00 C ATOM 717 C GLY A 49 5.395 1.117 5.386 1.00 0.00 C ATOM 718 O GLY A 49 5.806 2.263 5.200 1.00 0.00 O ATOM 0 H GLY A 49 3.582 2.913 6.013 1.00 0.00 H new ATOM 0 HA2 GLY A 49 3.886 -0.002 6.411 1.00 0.00 H new ATOM 0 HA3 GLY A 49 3.382 0.623 4.853 1.00 0.00 H new ATOM 722 N LEU A 50 6.171 0.044 5.283 1.00 0.00 N ATOM 723 CA LEU A 50 7.584 0.153 4.936 1.00 0.00 C ATOM 724 C LEU A 50 7.806 -0.140 3.456 1.00 0.00 C ATOM 725 O LEU A 50 7.237 -1.085 2.907 1.00 0.00 O ATOM 726 CB LEU A 50 8.414 -0.809 5.788 1.00 0.00 C ATOM 727 CG LEU A 50 9.930 -0.731 5.606 1.00 0.00 C ATOM 728 CD1 LEU A 50 10.513 0.385 6.459 1.00 0.00 C ATOM 729 CD2 LEU A 50 10.578 -2.063 5.951 1.00 0.00 C ATOM 0 H LEU A 50 5.846 -0.911 5.435 1.00 0.00 H new ATOM 0 HA LEU A 50 7.904 1.175 5.137 1.00 0.00 H new ATOM 0 HB2 LEU A 50 8.184 -0.624 6.837 1.00 0.00 H new ATOM 0 HB3 LEU A 50 8.094 -1.827 5.567 1.00 0.00 H new ATOM 0 HG LEU A 50 10.140 -0.508 4.560 1.00 0.00 H new ATOM 0 HD11 LEU A 50 11.593 0.426 6.317 1.00 0.00 H new ATOM 0 HD12 LEU A 50 10.072 1.337 6.164 1.00 0.00 H new ATOM 0 HD13 LEU A 50 10.292 0.193 7.509 1.00 0.00 H new ATOM 0 HD21 LEU A 50 11.657 -1.989 5.816 1.00 0.00 H new ATOM 0 HD22 LEU A 50 10.359 -2.316 6.988 1.00 0.00 H new ATOM 0 HD23 LEU A 50 10.183 -2.840 5.297 1.00 0.00 H new ATOM 741 N LEU A 51 8.638 0.674 2.815 1.00 0.00 N ATOM 742 CA LEU A 51 8.937 0.501 1.398 1.00 0.00 C ATOM 743 C LEU A 51 10.344 0.995 1.075 1.00 0.00 C ATOM 744 O LEU A 51 10.657 2.170 1.259 1.00 0.00 O ATOM 745 CB LEU A 51 7.912 1.250 0.545 1.00 0.00 C ATOM 746 CG LEU A 51 8.249 1.390 -0.940 1.00 0.00 C ATOM 747 CD1 LEU A 51 8.272 0.027 -1.613 1.00 0.00 C ATOM 748 CD2 LEU A 51 7.252 2.311 -1.629 1.00 0.00 C ATOM 0 H LEU A 51 9.117 1.460 3.254 1.00 0.00 H new ATOM 0 HA LEU A 51 8.883 -0.563 1.167 1.00 0.00 H new ATOM 0 HB2 LEU A 51 6.953 0.739 0.633 1.00 0.00 H new ATOM 0 HB3 LEU A 51 7.781 2.248 0.963 1.00 0.00 H new ATOM 0 HG LEU A 51 9.242 1.832 -1.027 1.00 0.00 H new ATOM 0 HD11 LEU A 51 8.513 0.147 -2.669 1.00 0.00 H new ATOM 0 HD12 LEU A 51 9.025 -0.601 -1.137 1.00 0.00 H new ATOM 0 HD13 LEU A 51 7.294 -0.443 -1.516 1.00 0.00 H new ATOM 0 HD21 LEU A 51 7.507 2.399 -2.685 1.00 0.00 H new ATOM 0 HD22 LEU A 51 6.248 1.898 -1.532 1.00 0.00 H new ATOM 0 HD23 LEU A 51 7.286 3.296 -1.164 1.00 0.00 H new ATOM 760 N ASN A 52 11.186 0.089 0.589 1.00 0.00 N ATOM 761 CA ASN A 52 12.559 0.434 0.238 1.00 0.00 C ATOM 762 C ASN A 52 13.320 0.947 1.457 1.00 0.00 C ATOM 763 O ASN A 52 13.991 1.976 1.394 1.00 0.00 O ATOM 764 CB ASN A 52 12.575 1.489 -0.869 1.00 0.00 C ATOM 765 CG ASN A 52 12.097 0.939 -2.199 1.00 0.00 C ATOM 766 OD1 ASN A 52 12.163 -0.265 -2.445 1.00 0.00 O ATOM 767 ND2 ASN A 52 11.612 1.822 -3.064 1.00 0.00 N ATOM 0 H ASN A 52 10.942 -0.888 0.429 1.00 0.00 H new ATOM 0 HA ASN A 52 13.053 -0.468 -0.123 1.00 0.00 H new ATOM 0 HB2 ASN A 52 11.942 2.327 -0.577 1.00 0.00 H new ATOM 0 HB3 ASN A 52 13.587 1.878 -0.982 1.00 0.00 H new ATOM 0 HD21 ASN A 52 11.275 1.511 -3.975 1.00 0.00 H new ATOM 0 HD22 ASN A 52 11.576 2.811 -2.817 1.00 0.00 H new ATOM 774 N ASN A 53 13.210 0.222 2.565 1.00 0.00 N ATOM 775 CA ASN A 53 13.887 0.604 3.799 1.00 0.00 C ATOM 776 C ASN A 53 13.430 1.983 4.266 1.00 0.00 C ATOM 777 O ASN A 53 14.203 2.740 4.854 1.00 0.00 O ATOM 778 CB ASN A 53 15.404 0.600 3.595 1.00 0.00 C ATOM 779 CG ASN A 53 15.962 -0.802 3.437 1.00 0.00 C ATOM 780 OD1 ASN A 53 15.578 -1.720 4.162 1.00 0.00 O ATOM 781 ND2 ASN A 53 16.872 -0.972 2.486 1.00 0.00 N ATOM 0 H ASN A 53 12.659 -0.633 2.634 1.00 0.00 H new ATOM 0 HA ASN A 53 13.628 -0.125 4.567 1.00 0.00 H new ATOM 0 HB2 ASN A 53 15.651 1.188 2.711 1.00 0.00 H new ATOM 0 HB3 ASN A 53 15.884 1.085 4.445 1.00 0.00 H new ATOM 0 HD21 ASN A 53 17.283 -1.893 2.332 1.00 0.00 H new ATOM 0 HD22 ASN A 53 17.160 -0.182 1.909 1.00 0.00 H new ATOM 788 N LYS A 54 12.168 2.302 4.001 1.00 0.00 N ATOM 789 CA LYS A 54 11.605 3.588 4.395 1.00 0.00 C ATOM 790 C LYS A 54 10.122 3.455 4.726 1.00 0.00 C ATOM 791 O LYS A 54 9.310 3.126 3.861 1.00 0.00 O ATOM 792 CB LYS A 54 11.799 4.617 3.279 1.00 0.00 C ATOM 793 CG LYS A 54 11.237 5.988 3.611 1.00 0.00 C ATOM 794 CD LYS A 54 11.926 7.082 2.812 1.00 0.00 C ATOM 795 CE LYS A 54 11.633 8.460 3.385 1.00 0.00 C ATOM 796 NZ LYS A 54 12.501 8.769 4.555 1.00 0.00 N ATOM 0 H LYS A 54 11.515 1.687 3.515 1.00 0.00 H new ATOM 0 HA LYS A 54 12.130 3.927 5.288 1.00 0.00 H new ATOM 0 HB2 LYS A 54 12.864 4.712 3.065 1.00 0.00 H new ATOM 0 HB3 LYS A 54 11.323 4.249 2.370 1.00 0.00 H new ATOM 0 HG2 LYS A 54 10.167 6.004 3.403 1.00 0.00 H new ATOM 0 HG3 LYS A 54 11.358 6.183 4.677 1.00 0.00 H new ATOM 0 HD2 LYS A 54 13.002 6.909 2.810 1.00 0.00 H new ATOM 0 HD3 LYS A 54 11.594 7.040 1.775 1.00 0.00 H new ATOM 0 HE2 LYS A 54 11.783 9.214 2.612 1.00 0.00 H new ATOM 0 HE3 LYS A 54 10.586 8.514 3.685 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 12.381 9.767 4.822 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 12.234 8.162 5.356 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 13.495 8.595 4.305 1.00 0.00 H new ATOM 810 N VAL A 55 9.774 3.713 5.983 1.00 0.00 N ATOM 811 CA VAL A 55 8.389 3.624 6.427 1.00 0.00 C ATOM 812 C VAL A 55 7.784 5.010 6.621 1.00 0.00 C ATOM 813 O VAL A 55 8.311 5.829 7.372 1.00 0.00 O ATOM 814 CB VAL A 55 8.271 2.835 7.744 1.00 0.00 C ATOM 815 CG1 VAL A 55 9.237 3.383 8.783 1.00 0.00 C ATOM 816 CG2 VAL A 55 6.841 2.873 8.262 1.00 0.00 C ATOM 0 H VAL A 55 10.433 3.986 6.712 1.00 0.00 H new ATOM 0 HA VAL A 55 7.840 3.097 5.647 1.00 0.00 H new ATOM 0 HB VAL A 55 8.535 1.796 7.549 1.00 0.00 H new ATOM 0 HG11 VAL A 55 9.139 2.813 9.707 1.00 0.00 H new ATOM 0 HG12 VAL A 55 10.258 3.299 8.411 1.00 0.00 H new ATOM 0 HG13 VAL A 55 9.007 4.431 8.977 1.00 0.00 H new ATOM 0 HG21 VAL A 55 6.776 2.310 9.193 1.00 0.00 H new ATOM 0 HG22 VAL A 55 6.546 3.907 8.442 1.00 0.00 H new ATOM 0 HG23 VAL A 55 6.174 2.429 7.523 1.00 0.00 H new ATOM 826 N GLY A 56 6.672 5.266 5.939 1.00 0.00 N ATOM 827 CA GLY A 56 6.012 6.554 6.050 1.00 0.00 C ATOM 828 C GLY A 56 4.505 6.427 6.149 1.00 0.00 C ATOM 829 O GLY A 56 3.991 5.501 6.777 1.00 0.00 O ATOM 0 H GLY A 56 6.216 4.604 5.311 1.00 0.00 H new ATOM 0 HA2 GLY A 56 6.388 7.077 6.930 1.00 0.00 H new ATOM 0 HA3 GLY A 56 6.266 7.165 5.184 1.00 0.00 H new ATOM 833 N THR A 57 3.792 7.362 5.528 1.00 0.00 N ATOM 834 CA THR A 57 2.335 7.353 5.551 1.00 0.00 C ATOM 835 C THR A 57 1.763 7.362 4.138 1.00 0.00 C ATOM 836 O THR A 57 2.274 8.051 3.255 1.00 0.00 O ATOM 837 CB THR A 57 1.778 8.562 6.325 1.00 0.00 C ATOM 838 OG1 THR A 57 2.121 9.777 5.650 1.00 0.00 O ATOM 839 CG2 THR A 57 2.323 8.592 7.745 1.00 0.00 C ATOM 0 H THR A 57 4.201 8.135 5.003 1.00 0.00 H new ATOM 0 HA THR A 57 2.033 6.436 6.057 1.00 0.00 H new ATOM 0 HB THR A 57 0.693 8.468 6.371 1.00 0.00 H new ATOM 0 HG1 THR A 57 1.761 10.541 6.148 1.00 0.00 H new ATOM 0 HG21 THR A 57 1.916 9.454 8.273 1.00 0.00 H new ATOM 0 HG22 THR A 57 2.034 7.679 8.265 1.00 0.00 H new ATOM 0 HG23 THR A 57 3.410 8.664 7.716 1.00 0.00 H new ATOM 847 N PHE A 58 0.699 6.592 3.930 1.00 0.00 N ATOM 848 CA PHE A 58 0.058 6.512 2.623 1.00 0.00 C ATOM 849 C PHE A 58 -1.442 6.269 2.767 1.00 0.00 C ATOM 850 O PHE A 58 -1.897 5.688 3.753 1.00 0.00 O ATOM 851 CB PHE A 58 0.689 5.394 1.790 1.00 0.00 C ATOM 852 CG PHE A 58 0.473 4.023 2.364 1.00 0.00 C ATOM 853 CD1 PHE A 58 1.225 3.583 3.442 1.00 0.00 C ATOM 854 CD2 PHE A 58 -0.481 3.174 1.826 1.00 0.00 C ATOM 855 CE1 PHE A 58 1.028 2.322 3.973 1.00 0.00 C ATOM 856 CE2 PHE A 58 -0.682 1.913 2.353 1.00 0.00 C ATOM 857 CZ PHE A 58 0.075 1.486 3.427 1.00 0.00 C ATOM 0 H PHE A 58 0.263 6.015 4.650 1.00 0.00 H new ATOM 0 HA PHE A 58 0.207 7.464 2.114 1.00 0.00 H new ATOM 0 HB2 PHE A 58 0.276 5.426 0.782 1.00 0.00 H new ATOM 0 HB3 PHE A 58 1.760 5.578 1.702 1.00 0.00 H new ATOM 0 HD1 PHE A 58 1.973 4.233 3.872 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -1.074 3.502 0.985 1.00 0.00 H new ATOM 0 HE1 PHE A 58 1.619 1.991 4.814 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -1.430 1.262 1.926 1.00 0.00 H new ATOM 0 HZ PHE A 58 -0.079 0.499 3.839 1.00 0.00 H new ATOM 867 N LYS A 59 -2.206 6.719 1.777 1.00 0.00 N ATOM 868 CA LYS A 59 -3.654 6.552 1.791 1.00 0.00 C ATOM 869 C LYS A 59 -4.050 5.190 1.229 1.00 0.00 C ATOM 870 O LYS A 59 -3.289 4.569 0.487 1.00 0.00 O ATOM 871 CB LYS A 59 -4.324 7.664 0.982 1.00 0.00 C ATOM 872 CG LYS A 59 -5.707 8.037 1.489 1.00 0.00 C ATOM 873 CD LYS A 59 -5.628 8.956 2.697 1.00 0.00 C ATOM 874 CE LYS A 59 -6.998 9.498 3.075 1.00 0.00 C ATOM 875 NZ LYS A 59 -7.781 8.516 3.876 1.00 0.00 N ATOM 0 H LYS A 59 -1.846 7.203 0.954 1.00 0.00 H new ATOM 0 HA LYS A 59 -3.992 6.610 2.826 1.00 0.00 H new ATOM 0 HB2 LYS A 59 -3.688 8.549 1.001 1.00 0.00 H new ATOM 0 HB3 LYS A 59 -4.401 7.349 -0.059 1.00 0.00 H new ATOM 0 HG2 LYS A 59 -6.267 8.528 0.693 1.00 0.00 H new ATOM 0 HG3 LYS A 59 -6.255 7.133 1.754 1.00 0.00 H new ATOM 0 HD2 LYS A 59 -5.205 8.413 3.542 1.00 0.00 H new ATOM 0 HD3 LYS A 59 -4.954 9.785 2.481 1.00 0.00 H new ATOM 0 HE2 LYS A 59 -6.879 10.419 3.645 1.00 0.00 H new ATOM 0 HE3 LYS A 59 -7.551 9.752 2.170 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 -8.688 8.941 4.157 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 -7.960 7.666 3.304 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 -7.243 8.254 4.727 1.00 0.00 H new ATOM 889 N PHE A 60 -5.245 4.732 1.586 1.00 0.00 N ATOM 890 CA PHE A 60 -5.742 3.444 1.117 1.00 0.00 C ATOM 891 C PHE A 60 -6.293 3.558 -0.302 1.00 0.00 C ATOM 892 O PHE A 60 -6.267 2.594 -1.068 1.00 0.00 O ATOM 893 CB PHE A 60 -6.829 2.920 2.057 1.00 0.00 C ATOM 894 CG PHE A 60 -7.771 3.986 2.539 1.00 0.00 C ATOM 895 CD1 PHE A 60 -8.852 4.375 1.765 1.00 0.00 C ATOM 896 CD2 PHE A 60 -7.575 4.599 3.766 1.00 0.00 C ATOM 897 CE1 PHE A 60 -9.721 5.356 2.205 1.00 0.00 C ATOM 898 CE2 PHE A 60 -8.440 5.580 4.212 1.00 0.00 C ATOM 899 CZ PHE A 60 -9.514 5.960 3.430 1.00 0.00 C ATOM 0 H PHE A 60 -5.888 5.234 2.199 1.00 0.00 H new ATOM 0 HA PHE A 60 -4.908 2.742 1.109 1.00 0.00 H new ATOM 0 HB2 PHE A 60 -7.400 2.147 1.543 1.00 0.00 H new ATOM 0 HB3 PHE A 60 -6.356 2.448 2.918 1.00 0.00 H new ATOM 0 HD1 PHE A 60 -9.018 3.906 0.806 1.00 0.00 H new ATOM 0 HD2 PHE A 60 -6.737 4.307 4.381 1.00 0.00 H new ATOM 0 HE1 PHE A 60 -10.560 5.650 1.592 1.00 0.00 H new ATOM 0 HE2 PHE A 60 -8.277 6.049 5.171 1.00 0.00 H new ATOM 0 HZ PHE A 60 -10.190 6.728 3.776 1.00 0.00 H new ATOM 909 N ILE A 61 -6.790 4.742 -0.644 1.00 0.00 N ATOM 910 CA ILE A 61 -7.346 4.982 -1.970 1.00 0.00 C ATOM 911 C ILE A 61 -6.284 4.811 -3.050 1.00 0.00 C ATOM 912 O ILE A 61 -6.602 4.589 -4.219 1.00 0.00 O ATOM 913 CB ILE A 61 -7.951 6.394 -2.079 1.00 0.00 C ATOM 914 CG1 ILE A 61 -6.868 7.454 -1.864 1.00 0.00 C ATOM 915 CG2 ILE A 61 -9.077 6.568 -1.071 1.00 0.00 C ATOM 916 CD1 ILE A 61 -7.381 8.873 -1.975 1.00 0.00 C ATOM 0 H ILE A 61 -6.819 5.550 -0.022 1.00 0.00 H new ATOM 0 HA ILE A 61 -8.135 4.245 -2.120 1.00 0.00 H new ATOM 0 HB ILE A 61 -8.364 6.520 -3.080 1.00 0.00 H new ATOM 0 HG12 ILE A 61 -6.423 7.313 -0.879 1.00 0.00 H new ATOM 0 HG13 ILE A 61 -6.074 7.305 -2.596 1.00 0.00 H new ATOM 0 HG21 ILE A 61 -9.494 7.571 -1.161 1.00 0.00 H new ATOM 0 HG22 ILE A 61 -9.857 5.832 -1.266 1.00 0.00 H new ATOM 0 HG23 ILE A 61 -8.688 6.426 -0.063 1.00 0.00 H new ATOM 0 HD11 ILE A 61 -6.560 9.571 -1.811 1.00 0.00 H new ATOM 0 HD12 ILE A 61 -7.800 9.032 -2.969 1.00 0.00 H new ATOM 0 HD13 ILE A 61 -8.154 9.040 -1.225 1.00 0.00 H new ATOM 928 N TYR A 62 -5.021 4.914 -2.652 1.00 0.00 N ATOM 929 CA TYR A 62 -3.911 4.771 -3.587 1.00 0.00 C ATOM 930 C TYR A 62 -3.520 3.305 -3.749 1.00 0.00 C ATOM 931 O TYR A 62 -2.918 2.918 -4.750 1.00 0.00 O ATOM 932 CB TYR A 62 -2.705 5.581 -3.108 1.00 0.00 C ATOM 933 CG TYR A 62 -2.967 7.069 -3.034 1.00 0.00 C ATOM 934 CD1 TYR A 62 -3.704 7.715 -4.019 1.00 0.00 C ATOM 935 CD2 TYR A 62 -2.477 7.828 -1.978 1.00 0.00 C ATOM 936 CE1 TYR A 62 -3.944 9.073 -3.955 1.00 0.00 C ATOM 937 CE2 TYR A 62 -2.714 9.187 -1.906 1.00 0.00 C ATOM 938 CZ TYR A 62 -3.447 9.805 -2.897 1.00 0.00 C ATOM 939 OH TYR A 62 -3.686 11.159 -2.830 1.00 0.00 O ATOM 0 H TYR A 62 -4.740 5.096 -1.688 1.00 0.00 H new ATOM 0 HA TYR A 62 -4.235 5.152 -4.556 1.00 0.00 H new ATOM 0 HB2 TYR A 62 -2.406 5.224 -2.123 1.00 0.00 H new ATOM 0 HB3 TYR A 62 -1.866 5.401 -3.781 1.00 0.00 H new ATOM 0 HD1 TYR A 62 -4.096 7.145 -4.849 1.00 0.00 H new ATOM 0 HD2 TYR A 62 -1.901 7.347 -1.201 1.00 0.00 H new ATOM 0 HE1 TYR A 62 -4.518 9.560 -4.730 1.00 0.00 H new ATOM 0 HE2 TYR A 62 -2.327 9.762 -1.078 1.00 0.00 H new ATOM 0 HH TYR A 62 -3.268 11.525 -2.023 1.00 0.00 H new ATOM 949 N VAL A 63 -3.868 2.493 -2.755 1.00 0.00 N ATOM 950 CA VAL A 63 -3.557 1.069 -2.786 1.00 0.00 C ATOM 951 C VAL A 63 -4.828 0.228 -2.763 1.00 0.00 C ATOM 952 O VAL A 63 -5.926 0.749 -2.568 1.00 0.00 O ATOM 953 CB VAL A 63 -2.664 0.664 -1.599 1.00 0.00 C ATOM 954 CG1 VAL A 63 -1.469 1.599 -1.485 1.00 0.00 C ATOM 955 CG2 VAL A 63 -3.468 0.654 -0.307 1.00 0.00 C ATOM 0 H VAL A 63 -4.366 2.798 -1.918 1.00 0.00 H new ATOM 0 HA VAL A 63 -3.019 0.883 -3.716 1.00 0.00 H new ATOM 0 HB VAL A 63 -2.290 -0.344 -1.776 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -0.850 1.297 -0.640 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -0.881 1.551 -2.402 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -1.819 2.620 -1.331 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -2.821 0.366 0.522 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -3.872 1.649 -0.122 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -4.287 -0.060 -0.394 1.00 0.00 H new ATOM 965 N ASP A 64 -4.671 -1.076 -2.964 1.00 0.00 N ATOM 966 CA ASP A 64 -5.806 -1.991 -2.965 1.00 0.00 C ATOM 967 C ASP A 64 -5.598 -3.116 -1.956 1.00 0.00 C ATOM 968 O ASP A 64 -4.830 -4.048 -2.198 1.00 0.00 O ATOM 969 CB ASP A 64 -6.017 -2.575 -4.362 1.00 0.00 C ATOM 970 CG ASP A 64 -6.811 -1.650 -5.263 1.00 0.00 C ATOM 971 OD1 ASP A 64 -6.590 -0.423 -5.197 1.00 0.00 O ATOM 972 OD2 ASP A 64 -7.656 -2.153 -6.034 1.00 0.00 O ATOM 0 H ASP A 64 -3.769 -1.523 -3.128 1.00 0.00 H new ATOM 0 HA ASP A 64 -6.694 -1.429 -2.677 1.00 0.00 H new ATOM 0 HB2 ASP A 64 -5.048 -2.778 -4.818 1.00 0.00 H new ATOM 0 HB3 ASP A 64 -6.536 -3.530 -4.279 1.00 0.00 H new ATOM 977 N VAL A 65 -6.286 -3.023 -0.822 1.00 0.00 N ATOM 978 CA VAL A 65 -6.177 -4.032 0.224 1.00 0.00 C ATOM 979 C VAL A 65 -6.495 -5.421 -0.317 1.00 0.00 C ATOM 980 O VAL A 65 -7.614 -5.686 -0.760 1.00 0.00 O ATOM 981 CB VAL A 65 -7.119 -3.724 1.402 1.00 0.00 C ATOM 982 CG1 VAL A 65 -7.047 -4.827 2.447 1.00 0.00 C ATOM 983 CG2 VAL A 65 -6.780 -2.373 2.016 1.00 0.00 C ATOM 0 H VAL A 65 -6.925 -2.258 -0.605 1.00 0.00 H new ATOM 0 HA VAL A 65 -5.146 -4.010 0.578 1.00 0.00 H new ATOM 0 HB VAL A 65 -8.141 -3.680 1.025 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -7.720 -4.591 3.272 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -7.343 -5.775 1.997 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -6.027 -4.907 2.822 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -7.456 -2.171 2.847 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -5.752 -2.386 2.379 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -6.889 -1.593 1.262 1.00 0.00 H new ATOM 993 N LEU A 66 -5.506 -6.307 -0.278 1.00 0.00 N ATOM 994 CA LEU A 66 -5.680 -7.671 -0.764 1.00 0.00 C ATOM 995 C LEU A 66 -6.062 -8.610 0.375 1.00 0.00 C ATOM 996 O LEU A 66 -5.231 -8.951 1.217 1.00 0.00 O ATOM 997 CB LEU A 66 -4.397 -8.162 -1.437 1.00 0.00 C ATOM 998 CG LEU A 66 -3.730 -7.183 -2.404 1.00 0.00 C ATOM 999 CD1 LEU A 66 -2.279 -7.572 -2.640 1.00 0.00 C ATOM 1000 CD2 LEU A 66 -4.491 -7.133 -3.721 1.00 0.00 C ATOM 0 H LEU A 66 -4.575 -6.105 0.085 1.00 0.00 H new ATOM 0 HA LEU A 66 -6.488 -7.669 -1.495 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -3.678 -8.420 -0.659 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -4.623 -9.080 -1.979 1.00 0.00 H new ATOM 0 HG LEU A 66 -3.751 -6.189 -1.957 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -1.820 -6.864 -3.331 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -1.740 -7.557 -1.693 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -2.236 -8.574 -3.066 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -4.002 -6.431 -4.397 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -4.502 -8.125 -4.173 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -5.515 -6.807 -3.538 1.00 0.00 H new