USER MOD reduce.3.24.130724 H: found=0, std=0, add=621, rem=0, adj=23 USER MOD reduce.3.24.130724 removed 618 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 68 LYS NZ :NH3+ -150:sc= 1.24 (180deg=-0.073) USER MOD Set 1.2: A 70 TYR OH : rot 0:sc= 1.03 USER MOD Set 2.1: A 53 CYS SG : rot 161:sc= -0.174 USER MOD Set 2.2: A 57 CYS SG : rot 180:sc= -0.0481 USER MOD Set 3.1: A 34 LYS NZ :NH3+ 147:sc= 1.25 (180deg=1.26) USER MOD Set 3.2: A 41 THR OG1 : rot 180:sc= 0.0556 USER MOD Set 4.1: A 12 CYS SG : rot -167:sc= -6.39! USER MOD Set 4.2: A 17 CYS SG : rot 115:sc= -1.62! USER MOD Set 5.1: A 13 MET CE :methyl -144:sc= -1.58 (180deg=-4.49!) USER MOD Set 5.2: A 50 THR OG1 : rot 171:sc= -0.191 USER MOD Set 6.1: A 10 SER OG : rot 81:sc= -2.62! USER MOD Set 6.2: A 64 MET CE :methyl 163:sc= -0.228 (180deg=-1.21) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 137:sc= 0.238 (180deg=-1.62) USER MOD Single : A 24 LYS NZ :NH3+ 178:sc= 1.25 (180deg=1.19) USER MOD Single : A 27 HIS : no HD1:sc= -0.176 K(o=-0.18,f=-0.79) USER MOD Single : A 30 LYS NZ :NH3+ -153:sc= 0.957 (180deg=-0.376) USER MOD Single : A 32 GLN :FLIP amide:sc= -5.28! C(o=-5.9!,f=-5.3!) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 72 ASN : amide:sc= -4.63! C(o=-4.6!,f=-6.7!) USER MOD Single : A 74 THR OG1 : rot 115:sc= 0.535 USER MOD Single : A 77 GLN :FLIP amide:sc= 0 F(o=-1.8!,f=0) USER MOD Single : A 79 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 80 LYS NZ :NH3+ 169:sc= -0.0185 (180deg=-0.178) USER MOD Single : A 85 TYR OH : rot 143:sc= -1.09! USER MOD ----------------------------------------------------------------- ATOM 79 N LYS A 6 11.407 -5.016 1.451 1.00 1.95 N ATOM 80 CA LYS A 6 10.758 -4.595 0.197 1.00 1.86 C ATOM 81 C LYS A 6 9.403 -5.268 0.033 1.00 1.59 C ATOM 82 O LYS A 6 9.073 -5.819 -1.020 1.00 2.36 O ATOM 83 CB LYS A 6 11.647 -4.803 -1.046 1.00 2.32 C ATOM 84 CG LYS A 6 12.194 -6.206 -1.226 1.00 2.95 C ATOM 85 CD LYS A 6 13.454 -6.422 -0.409 1.00 3.15 C ATOM 86 CE LYS A 6 13.863 -7.879 -0.413 1.00 3.81 C ATOM 87 NZ LYS A 6 15.057 -8.120 0.437 1.00 4.58 N ATOM 0 HA LYS A 6 10.600 -3.519 0.275 1.00 1.86 H new ATOM 0 HB2 LYS A 6 11.070 -4.539 -1.933 1.00 2.32 H new ATOM 0 HB3 LYS A 6 12.485 -4.108 -0.993 1.00 2.32 H new ATOM 0 HG2 LYS A 6 11.438 -6.933 -0.929 1.00 2.95 H new ATOM 0 HG3 LYS A 6 12.408 -6.381 -2.280 1.00 2.95 H new ATOM 0 HD2 LYS A 6 14.262 -5.813 -0.814 1.00 3.15 H new ATOM 0 HD3 LYS A 6 13.288 -6.091 0.616 1.00 3.15 H new ATOM 0 HE2 LYS A 6 13.034 -8.490 -0.056 1.00 3.81 H new ATOM 0 HE3 LYS A 6 14.075 -8.194 -1.435 1.00 3.81 H new ATOM 0 HZ1 LYS A 6 15.306 -9.129 0.408 1.00 4.58 H new ATOM 0 HZ2 LYS A 6 15.856 -7.556 0.082 1.00 4.58 H new ATOM 0 HZ3 LYS A 6 14.847 -7.843 1.417 1.00 4.58 H new ATOM 101 N TYR A 7 8.664 -5.230 1.134 1.00 0.92 N ATOM 102 CA TYR A 7 7.329 -5.777 1.266 1.00 0.79 C ATOM 103 C TYR A 7 6.497 -5.675 -0.011 1.00 0.68 C ATOM 104 O TYR A 7 6.210 -4.573 -0.485 1.00 0.66 O ATOM 105 CB TYR A 7 6.607 -5.013 2.359 1.00 0.97 C ATOM 106 CG TYR A 7 7.538 -4.450 3.370 1.00 1.07 C ATOM 107 CD1 TYR A 7 8.431 -5.266 4.022 1.00 1.30 C ATOM 108 CD2 TYR A 7 7.546 -3.099 3.638 1.00 1.17 C ATOM 109 CE1 TYR A 7 9.314 -4.759 4.923 1.00 1.48 C ATOM 110 CE2 TYR A 7 8.423 -2.568 4.544 1.00 1.31 C ATOM 111 CZ TYR A 7 9.315 -3.402 5.192 1.00 1.41 C ATOM 112 OH TYR A 7 10.202 -2.879 6.105 1.00 1.64 O ATOM 0 H TYR A 7 8.998 -4.797 1.995 1.00 0.92 H new ATOM 0 HA TYR A 7 7.440 -6.837 1.497 1.00 0.79 H new ATOM 0 HB2 TYR A 7 6.029 -4.204 1.912 1.00 0.97 H new ATOM 0 HB3 TYR A 7 5.897 -5.676 2.853 1.00 0.97 H new ATOM 0 HD1 TYR A 7 8.431 -6.326 3.816 1.00 1.30 H new ATOM 0 HD2 TYR A 7 6.851 -2.450 3.126 1.00 1.17 H new ATOM 0 HE1 TYR A 7 10.011 -5.412 5.426 1.00 1.48 H new ATOM 0 HE2 TYR A 7 8.418 -1.508 4.751 1.00 1.31 H new ATOM 0 HH TYR A 7 10.069 -1.911 6.173 1.00 1.64 H new ATOM 122 N PRO A 8 6.109 -6.812 -0.593 1.00 0.74 N ATOM 123 CA PRO A 8 5.091 -6.838 -1.640 1.00 0.77 C ATOM 124 C PRO A 8 3.732 -6.425 -1.078 1.00 0.68 C ATOM 125 O PRO A 8 3.136 -7.156 -0.285 1.00 0.72 O ATOM 126 CB PRO A 8 5.059 -8.305 -2.088 1.00 0.94 C ATOM 127 CG PRO A 8 6.329 -8.898 -1.578 1.00 1.02 C ATOM 128 CD PRO A 8 6.650 -8.149 -0.317 1.00 0.93 C ATOM 0 HA PRO A 8 5.311 -6.150 -2.456 1.00 0.77 H new ATOM 0 HB2 PRO A 8 4.191 -8.823 -1.680 1.00 0.94 H new ATOM 0 HB3 PRO A 8 4.996 -8.384 -3.173 1.00 0.94 H new ATOM 0 HG2 PRO A 8 6.212 -9.964 -1.381 1.00 1.02 H new ATOM 0 HG3 PRO A 8 7.131 -8.795 -2.309 1.00 1.02 H new ATOM 0 HD2 PRO A 8 6.181 -8.604 0.555 1.00 0.93 H new ATOM 0 HD3 PRO A 8 7.722 -8.121 -0.124 1.00 0.93 H new ATOM 136 N ILE A 9 3.258 -5.247 -1.457 1.00 0.68 N ATOM 137 CA ILE A 9 1.983 -4.762 -0.970 1.00 0.70 C ATOM 138 C ILE A 9 0.846 -5.431 -1.723 1.00 0.79 C ATOM 139 O ILE A 9 1.042 -5.958 -2.813 1.00 1.11 O ATOM 140 CB ILE A 9 1.865 -3.212 -1.061 1.00 0.84 C ATOM 141 CG1 ILE A 9 0.697 -2.772 -1.950 1.00 1.35 C ATOM 142 CG2 ILE A 9 3.156 -2.590 -1.559 1.00 1.32 C ATOM 143 CD1 ILE A 9 0.484 -1.277 -1.975 1.00 1.52 C ATOM 0 H ILE A 9 3.738 -4.615 -2.098 1.00 0.68 H new ATOM 0 HA ILE A 9 1.917 -5.023 0.086 1.00 0.70 H new ATOM 0 HB ILE A 9 1.669 -2.857 -0.049 1.00 0.84 H new ATOM 0 HG12 ILE A 9 0.874 -3.122 -2.967 1.00 1.35 H new ATOM 0 HG13 ILE A 9 -0.216 -3.255 -1.601 1.00 1.35 H new ATOM 0 HG21 ILE A 9 3.042 -1.507 -1.612 1.00 1.32 H new ATOM 0 HG22 ILE A 9 3.967 -2.836 -0.873 1.00 1.32 H new ATOM 0 HG23 ILE A 9 3.388 -2.979 -2.550 1.00 1.32 H new ATOM 0 HD11 ILE A 9 -0.359 -1.040 -2.624 1.00 1.52 H new ATOM 0 HD12 ILE A 9 0.275 -0.922 -0.966 1.00 1.52 H new ATOM 0 HD13 ILE A 9 1.382 -0.788 -2.353 1.00 1.52 H new ATOM 155 N SER A 10 -0.331 -5.426 -1.121 1.00 0.68 N ATOM 156 CA SER A 10 -1.497 -6.044 -1.706 1.00 0.79 C ATOM 157 C SER A 10 -2.735 -5.205 -1.430 1.00 0.87 C ATOM 158 O SER A 10 -3.153 -5.062 -0.280 1.00 0.97 O ATOM 159 CB SER A 10 -1.660 -7.449 -1.142 1.00 0.85 C ATOM 160 OG SER A 10 -0.482 -8.208 -1.345 1.00 1.45 O ATOM 0 H SER A 10 -0.500 -4.992 -0.213 1.00 0.68 H new ATOM 0 HA SER A 10 -1.369 -6.108 -2.787 1.00 0.79 H new ATOM 0 HB2 SER A 10 -1.885 -7.395 -0.077 1.00 0.85 H new ATOM 0 HB3 SER A 10 -2.505 -7.943 -1.622 1.00 0.85 H new ATOM 0 HG SER A 10 0.175 -7.983 -0.653 1.00 1.45 H new ATOM 166 N VAL A 11 -3.281 -4.607 -2.486 1.00 1.02 N ATOM 167 CA VAL A 11 -4.473 -3.770 -2.369 1.00 1.21 C ATOM 168 C VAL A 11 -5.631 -4.353 -3.173 1.00 1.30 C ATOM 169 O VAL A 11 -5.510 -4.534 -4.386 1.00 1.56 O ATOM 170 CB VAL A 11 -4.224 -2.336 -2.882 1.00 1.57 C ATOM 171 CG1 VAL A 11 -5.067 -1.332 -2.109 1.00 2.21 C ATOM 172 CG2 VAL A 11 -2.751 -1.983 -2.816 1.00 1.75 C ATOM 0 H VAL A 11 -2.916 -4.687 -3.435 1.00 1.02 H new ATOM 0 HA VAL A 11 -4.719 -3.741 -1.308 1.00 1.21 H new ATOM 0 HB VAL A 11 -4.527 -2.293 -3.928 1.00 1.57 H new ATOM 0 HG11 VAL A 11 -4.875 -0.328 -2.488 1.00 2.21 H new ATOM 0 HG12 VAL A 11 -6.123 -1.571 -2.234 1.00 2.21 H new ATOM 0 HG13 VAL A 11 -4.807 -1.377 -1.051 1.00 2.21 H new ATOM 0 HG21 VAL A 11 -2.603 -0.967 -3.183 1.00 1.75 H new ATOM 0 HG22 VAL A 11 -2.407 -2.049 -1.784 1.00 1.75 H new ATOM 0 HG23 VAL A 11 -2.182 -2.678 -3.433 1.00 1.75 H new ATOM 182 N CYS A 12 -6.736 -4.666 -2.516 1.00 1.34 N ATOM 183 CA CYS A 12 -7.939 -5.071 -3.234 1.00 1.64 C ATOM 184 C CYS A 12 -8.548 -3.887 -3.977 1.00 1.93 C ATOM 185 O CYS A 12 -8.861 -2.859 -3.376 1.00 2.04 O ATOM 186 CB CYS A 12 -8.992 -5.659 -2.299 1.00 1.81 C ATOM 187 SG CYS A 12 -10.563 -6.012 -3.134 1.00 2.24 S ATOM 0 H CYS A 12 -6.828 -4.649 -1.500 1.00 1.34 H new ATOM 0 HA CYS A 12 -7.635 -5.840 -3.944 1.00 1.64 H new ATOM 0 HB2 CYS A 12 -8.606 -6.578 -1.859 1.00 1.81 H new ATOM 0 HB3 CYS A 12 -9.171 -4.964 -1.479 1.00 1.81 H new ATOM 0 HG CYS A 12 -11.482 -6.252 -2.246 1.00 2.24 H new ATOM 192 N MET A 13 -8.704 -4.030 -5.283 1.00 2.37 N ATOM 193 CA MET A 13 -9.388 -3.020 -6.072 1.00 2.90 C ATOM 194 C MET A 13 -10.574 -3.621 -6.821 1.00 3.31 C ATOM 195 O MET A 13 -11.025 -3.067 -7.824 1.00 3.89 O ATOM 196 CB MET A 13 -8.412 -2.327 -7.039 1.00 3.36 C ATOM 197 CG MET A 13 -7.568 -3.269 -7.891 1.00 3.78 C ATOM 198 SD MET A 13 -8.479 -4.027 -9.255 1.00 4.53 S ATOM 199 CE MET A 13 -7.170 -4.949 -10.055 1.00 5.12 C ATOM 0 H MET A 13 -8.368 -4.832 -5.817 1.00 2.37 H new ATOM 0 HA MET A 13 -9.776 -2.264 -5.390 1.00 2.90 H new ATOM 0 HB2 MET A 13 -8.982 -1.676 -7.701 1.00 3.36 H new ATOM 0 HB3 MET A 13 -7.744 -1.688 -6.461 1.00 3.36 H new ATOM 0 HG2 MET A 13 -6.719 -2.717 -8.295 1.00 3.78 H new ATOM 0 HG3 MET A 13 -7.163 -4.056 -7.255 1.00 3.78 H new ATOM 0 HE1 MET A 13 -7.321 -4.933 -11.134 1.00 5.12 H new ATOM 0 HE2 MET A 13 -6.208 -4.496 -9.816 1.00 5.12 H new ATOM 0 HE3 MET A 13 -7.183 -5.980 -9.702 1.00 5.12 H new ATOM 209 N GLY A 14 -11.090 -4.749 -6.323 1.00 3.15 N ATOM 210 CA GLY A 14 -12.193 -5.418 -6.998 1.00 3.68 C ATOM 211 C GLY A 14 -13.469 -4.597 -6.972 1.00 3.86 C ATOM 212 O GLY A 14 -13.514 -3.556 -6.337 1.00 3.63 O ATOM 0 H GLY A 14 -10.766 -5.207 -5.471 1.00 3.15 H new ATOM 0 HA2 GLY A 14 -11.914 -5.619 -8.032 1.00 3.68 H new ATOM 0 HA3 GLY A 14 -12.375 -6.382 -6.524 1.00 3.68 H new ATOM 216 N THR A 15 -14.521 -5.097 -7.606 1.00 4.43 N ATOM 217 CA THR A 15 -15.744 -4.320 -7.796 1.00 4.67 C ATOM 218 C THR A 15 -16.464 -4.020 -6.474 1.00 4.26 C ATOM 219 O THR A 15 -16.886 -2.886 -6.233 1.00 4.19 O ATOM 220 CB THR A 15 -16.702 -5.045 -8.758 1.00 5.44 C ATOM 221 OG1 THR A 15 -16.035 -5.305 -10.003 1.00 5.88 O ATOM 222 CG2 THR A 15 -17.952 -4.216 -9.017 1.00 5.97 C ATOM 0 H THR A 15 -14.555 -6.038 -7.999 1.00 4.43 H new ATOM 0 HA THR A 15 -15.443 -3.366 -8.229 1.00 4.67 H new ATOM 0 HB THR A 15 -17.001 -5.985 -8.294 1.00 5.44 H new ATOM 0 HG1 THR A 15 -16.648 -5.768 -10.612 1.00 5.88 H new ATOM 0 HG21 THR A 15 -18.610 -4.753 -9.700 1.00 5.97 H new ATOM 0 HG22 THR A 15 -18.472 -4.039 -8.076 1.00 5.97 H new ATOM 0 HG23 THR A 15 -17.670 -3.261 -9.461 1.00 5.97 H new ATOM 230 N ALA A 16 -16.588 -5.032 -5.621 1.00 4.19 N ATOM 231 CA ALA A 16 -17.285 -4.886 -4.344 1.00 4.01 C ATOM 232 C ALA A 16 -16.485 -4.012 -3.389 1.00 3.32 C ATOM 233 O ALA A 16 -16.981 -3.026 -2.850 1.00 3.20 O ATOM 234 CB ALA A 16 -17.550 -6.250 -3.723 1.00 4.41 C ATOM 0 H ALA A 16 -16.214 -5.966 -5.790 1.00 4.19 H new ATOM 0 HA ALA A 16 -18.242 -4.399 -4.531 1.00 4.01 H new ATOM 0 HB1 ALA A 16 -18.069 -6.123 -2.773 1.00 4.41 H new ATOM 0 HB2 ALA A 16 -18.167 -6.843 -4.398 1.00 4.41 H new ATOM 0 HB3 ALA A 16 -16.603 -6.762 -3.553 1.00 4.41 H new ATOM 240 N CYS A 17 -15.238 -4.391 -3.195 1.00 2.98 N ATOM 241 CA CYS A 17 -14.327 -3.698 -2.297 1.00 2.50 C ATOM 242 C CYS A 17 -14.055 -2.261 -2.767 1.00 2.22 C ATOM 243 O CYS A 17 -13.776 -1.378 -1.955 1.00 2.18 O ATOM 244 CB CYS A 17 -13.046 -4.507 -2.161 1.00 2.33 C ATOM 245 SG CYS A 17 -13.370 -6.100 -1.358 1.00 2.81 S ATOM 0 H CYS A 17 -14.821 -5.197 -3.660 1.00 2.98 H new ATOM 0 HA CYS A 17 -14.790 -3.612 -1.314 1.00 2.50 H new ATOM 0 HB2 CYS A 17 -12.610 -4.674 -3.146 1.00 2.33 H new ATOM 0 HB3 CYS A 17 -12.315 -3.944 -1.580 1.00 2.33 H new ATOM 0 HG CYS A 17 -13.134 -7.065 -2.197 1.00 2.81 H new ATOM 250 N PHE A 18 -14.141 -2.046 -4.080 1.00 2.35 N ATOM 251 CA PHE A 18 -13.954 -0.725 -4.695 1.00 2.43 C ATOM 252 C PHE A 18 -14.922 0.286 -4.082 1.00 2.49 C ATOM 253 O PHE A 18 -14.638 1.484 -4.018 1.00 2.58 O ATOM 254 CB PHE A 18 -14.196 -0.820 -6.208 1.00 2.91 C ATOM 255 CG PHE A 18 -13.862 0.423 -6.981 1.00 3.20 C ATOM 256 CD1 PHE A 18 -12.564 0.668 -7.398 1.00 3.33 C ATOM 257 CD2 PHE A 18 -14.845 1.352 -7.276 1.00 3.57 C ATOM 258 CE1 PHE A 18 -12.254 1.815 -8.098 1.00 3.84 C ATOM 259 CE2 PHE A 18 -14.539 2.502 -7.977 1.00 4.04 C ATOM 260 CZ PHE A 18 -13.250 2.708 -8.432 1.00 4.18 C ATOM 0 H PHE A 18 -14.343 -2.785 -4.753 1.00 2.35 H new ATOM 0 HA PHE A 18 -12.933 -0.392 -4.511 1.00 2.43 H new ATOM 0 HB2 PHE A 18 -13.606 -1.646 -6.604 1.00 2.91 H new ATOM 0 HB3 PHE A 18 -15.244 -1.066 -6.379 1.00 2.91 H new ATOM 0 HD1 PHE A 18 -11.786 -0.047 -7.173 1.00 3.33 H new ATOM 0 HD2 PHE A 18 -15.861 1.176 -6.955 1.00 3.57 H new ATOM 0 HE1 PHE A 18 -11.232 2.014 -8.384 1.00 3.84 H new ATOM 0 HE2 PHE A 18 -15.305 3.239 -8.169 1.00 4.04 H new ATOM 0 HZ PHE A 18 -13.024 3.566 -9.047 1.00 4.18 H new ATOM 270 N VAL A 19 -16.051 -0.219 -3.606 1.00 2.63 N ATOM 271 CA VAL A 19 -17.097 0.606 -3.018 1.00 2.75 C ATOM 272 C VAL A 19 -16.622 1.204 -1.688 1.00 2.50 C ATOM 273 O VAL A 19 -17.137 2.226 -1.237 1.00 2.61 O ATOM 274 CB VAL A 19 -18.396 -0.210 -2.804 1.00 3.19 C ATOM 275 CG1 VAL A 19 -19.486 0.637 -2.168 1.00 3.59 C ATOM 276 CG2 VAL A 19 -18.879 -0.791 -4.125 1.00 3.65 C ATOM 0 H VAL A 19 -16.268 -1.216 -3.617 1.00 2.63 H new ATOM 0 HA VAL A 19 -17.315 1.418 -3.712 1.00 2.75 H new ATOM 0 HB VAL A 19 -18.168 -1.027 -2.120 1.00 3.19 H new ATOM 0 HG11 VAL A 19 -20.383 0.033 -2.032 1.00 3.59 H new ATOM 0 HG12 VAL A 19 -19.144 1.002 -1.200 1.00 3.59 H new ATOM 0 HG13 VAL A 19 -19.713 1.484 -2.816 1.00 3.59 H new ATOM 0 HG21 VAL A 19 -19.793 -1.362 -3.959 1.00 3.65 H new ATOM 0 HG22 VAL A 19 -19.079 0.018 -4.827 1.00 3.65 H new ATOM 0 HG23 VAL A 19 -18.111 -1.446 -4.537 1.00 3.65 H new ATOM 286 N LYS A 20 -15.604 0.590 -1.082 1.00 2.35 N ATOM 287 CA LYS A 20 -15.082 1.061 0.201 1.00 2.40 C ATOM 288 C LYS A 20 -14.129 2.244 -0.004 1.00 2.13 C ATOM 289 O LYS A 20 -13.425 2.651 0.921 1.00 2.30 O ATOM 290 CB LYS A 20 -14.309 -0.059 0.915 1.00 2.62 C ATOM 291 CG LYS A 20 -15.112 -1.325 1.172 1.00 3.06 C ATOM 292 CD LYS A 20 -14.268 -2.380 1.883 1.00 3.55 C ATOM 293 CE LYS A 20 -13.095 -2.845 1.026 1.00 4.20 C ATOM 294 NZ LYS A 20 -12.175 -3.752 1.769 1.00 4.79 N ATOM 0 H LYS A 20 -15.127 -0.230 -1.457 1.00 2.35 H new ATOM 0 HA LYS A 20 -15.934 1.370 0.807 1.00 2.40 H new ATOM 0 HB2 LYS A 20 -13.434 -0.316 0.317 1.00 2.62 H new ATOM 0 HB3 LYS A 20 -13.943 0.322 1.868 1.00 2.62 H new ATOM 0 HG2 LYS A 20 -15.987 -1.087 1.777 1.00 3.06 H new ATOM 0 HG3 LYS A 20 -15.478 -1.725 0.226 1.00 3.06 H new ATOM 0 HD2 LYS A 20 -13.892 -1.972 2.821 1.00 3.55 H new ATOM 0 HD3 LYS A 20 -14.894 -3.236 2.136 1.00 3.55 H new ATOM 0 HE2 LYS A 20 -13.475 -3.360 0.143 1.00 4.20 H new ATOM 0 HE3 LYS A 20 -12.539 -1.976 0.674 1.00 4.20 H new ATOM 0 HZ1 LYS A 20 -11.904 -4.548 1.157 1.00 4.79 H new ATOM 0 HZ2 LYS A 20 -11.323 -3.227 2.052 1.00 4.79 H new ATOM 0 HZ3 LYS A 20 -12.655 -4.115 2.617 1.00 4.79 H new ATOM 308 N GLY A 21 -14.097 2.778 -1.222 1.00 1.87 N ATOM 309 CA GLY A 21 -13.303 3.961 -1.497 1.00 1.72 C ATOM 310 C GLY A 21 -11.855 3.632 -1.796 1.00 1.41 C ATOM 311 O GLY A 21 -10.966 4.467 -1.600 1.00 1.40 O ATOM 0 H GLY A 21 -14.608 2.411 -2.025 1.00 1.87 H new ATOM 0 HA2 GLY A 21 -13.733 4.494 -2.345 1.00 1.72 H new ATOM 0 HA3 GLY A 21 -13.350 4.633 -0.640 1.00 1.72 H new ATOM 315 N ALA A 22 -11.626 2.438 -2.330 1.00 1.30 N ATOM 316 CA ALA A 22 -10.274 1.920 -2.497 1.00 1.24 C ATOM 317 C ALA A 22 -9.541 2.631 -3.625 1.00 1.03 C ATOM 318 O ALA A 22 -8.313 2.689 -3.634 1.00 1.06 O ATOM 319 CB ALA A 22 -10.315 0.421 -2.755 1.00 1.46 C ATOM 0 H ALA A 22 -12.361 1.810 -2.655 1.00 1.30 H new ATOM 0 HA ALA A 22 -9.726 2.108 -1.574 1.00 1.24 H new ATOM 0 HB1 ALA A 22 -9.299 0.045 -2.878 1.00 1.46 H new ATOM 0 HB2 ALA A 22 -10.788 -0.081 -1.911 1.00 1.46 H new ATOM 0 HB3 ALA A 22 -10.887 0.223 -3.661 1.00 1.46 H new ATOM 325 N ASP A 23 -10.298 3.214 -4.543 1.00 1.00 N ATOM 326 CA ASP A 23 -9.713 3.948 -5.658 1.00 1.04 C ATOM 327 C ASP A 23 -8.895 5.122 -5.145 1.00 0.84 C ATOM 328 O ASP A 23 -7.749 5.320 -5.540 1.00 0.78 O ATOM 329 CB ASP A 23 -10.812 4.451 -6.595 1.00 1.37 C ATOM 330 CG ASP A 23 -10.292 5.409 -7.651 1.00 1.81 C ATOM 331 OD1 ASP A 23 -9.623 4.944 -8.598 1.00 2.42 O ATOM 332 OD2 ASP A 23 -10.543 6.627 -7.535 1.00 2.00 O ATOM 0 H ASP A 23 -11.318 3.194 -4.539 1.00 1.00 H new ATOM 0 HA ASP A 23 -9.057 3.275 -6.210 1.00 1.04 H new ATOM 0 HB2 ASP A 23 -11.284 3.599 -7.085 1.00 1.37 H new ATOM 0 HB3 ASP A 23 -11.584 4.949 -6.008 1.00 1.37 H new ATOM 337 N LYS A 24 -9.462 5.868 -4.215 1.00 0.83 N ATOM 338 CA LYS A 24 -8.781 7.036 -3.689 1.00 0.85 C ATOM 339 C LYS A 24 -7.561 6.594 -2.907 1.00 0.81 C ATOM 340 O LYS A 24 -6.521 7.260 -2.934 1.00 0.83 O ATOM 341 CB LYS A 24 -9.725 7.888 -2.828 1.00 1.04 C ATOM 342 CG LYS A 24 -10.664 8.771 -3.644 1.00 1.35 C ATOM 343 CD LYS A 24 -11.490 7.959 -4.627 1.00 1.89 C ATOM 344 CE LYS A 24 -12.164 8.836 -5.667 1.00 2.46 C ATOM 345 NZ LYS A 24 -12.706 8.025 -6.789 1.00 3.03 N ATOM 0 H LYS A 24 -10.382 5.689 -3.812 1.00 0.83 H new ATOM 0 HA LYS A 24 -8.457 7.665 -4.518 1.00 0.85 H new ATOM 0 HB2 LYS A 24 -10.318 7.230 -2.194 1.00 1.04 H new ATOM 0 HB3 LYS A 24 -9.131 8.518 -2.166 1.00 1.04 H new ATOM 0 HG2 LYS A 24 -11.329 9.313 -2.972 1.00 1.35 H new ATOM 0 HG3 LYS A 24 -10.082 9.516 -4.187 1.00 1.35 H new ATOM 0 HD2 LYS A 24 -10.848 7.233 -5.126 1.00 1.89 H new ATOM 0 HD3 LYS A 24 -12.248 7.394 -4.084 1.00 1.89 H new ATOM 0 HE2 LYS A 24 -12.971 9.401 -5.201 1.00 2.46 H new ATOM 0 HE3 LYS A 24 -11.448 9.562 -6.053 1.00 2.46 H new ATOM 0 HZ1 LYS A 24 -13.190 8.649 -7.466 1.00 3.03 H new ATOM 0 HZ2 LYS A 24 -11.926 7.531 -7.269 1.00 3.03 H new ATOM 0 HZ3 LYS A 24 -13.382 7.327 -6.418 1.00 3.03 H new ATOM 359 N VAL A 25 -7.676 5.431 -2.270 1.00 0.87 N ATOM 360 CA VAL A 25 -6.564 4.845 -1.543 1.00 1.01 C ATOM 361 C VAL A 25 -5.393 4.695 -2.476 1.00 0.81 C ATOM 362 O VAL A 25 -4.331 5.276 -2.253 1.00 0.74 O ATOM 363 CB VAL A 25 -6.927 3.453 -0.968 1.00 1.39 C ATOM 364 CG1 VAL A 25 -5.728 2.813 -0.283 1.00 2.26 C ATOM 365 CG2 VAL A 25 -8.100 3.550 -0.006 1.00 1.53 C ATOM 0 H VAL A 25 -8.533 4.878 -2.246 1.00 0.87 H new ATOM 0 HA VAL A 25 -6.318 5.505 -0.711 1.00 1.01 H new ATOM 0 HB VAL A 25 -7.221 2.817 -1.803 1.00 1.39 H new ATOM 0 HG11 VAL A 25 -6.012 1.837 0.111 1.00 2.26 H new ATOM 0 HG12 VAL A 25 -4.919 2.692 -1.004 1.00 2.26 H new ATOM 0 HG13 VAL A 25 -5.393 3.451 0.535 1.00 2.26 H new ATOM 0 HG21 VAL A 25 -8.334 2.559 0.383 1.00 1.53 H new ATOM 0 HG22 VAL A 25 -7.839 4.212 0.820 1.00 1.53 H new ATOM 0 HG23 VAL A 25 -8.969 3.949 -0.530 1.00 1.53 H new ATOM 375 N VAL A 26 -5.608 3.960 -3.551 1.00 0.80 N ATOM 376 CA VAL A 26 -4.526 3.647 -4.443 1.00 0.81 C ATOM 377 C VAL A 26 -3.923 4.906 -5.056 1.00 0.67 C ATOM 378 O VAL A 26 -2.719 4.957 -5.284 1.00 0.70 O ATOM 379 CB VAL A 26 -4.916 2.631 -5.539 1.00 1.00 C ATOM 380 CG1 VAL A 26 -5.294 1.294 -4.920 1.00 1.57 C ATOM 381 CG2 VAL A 26 -6.047 3.152 -6.398 1.00 1.37 C ATOM 0 H VAL A 26 -6.514 3.576 -3.819 1.00 0.80 H new ATOM 0 HA VAL A 26 -3.764 3.165 -3.830 1.00 0.81 H new ATOM 0 HB VAL A 26 -4.047 2.487 -6.181 1.00 1.00 H new ATOM 0 HG11 VAL A 26 -5.566 0.592 -5.708 1.00 1.57 H new ATOM 0 HG12 VAL A 26 -4.446 0.900 -4.359 1.00 1.57 H new ATOM 0 HG13 VAL A 26 -6.141 1.431 -4.248 1.00 1.57 H new ATOM 0 HG21 VAL A 26 -6.296 2.412 -7.159 1.00 1.37 H new ATOM 0 HG22 VAL A 26 -6.921 3.340 -5.774 1.00 1.37 H new ATOM 0 HG23 VAL A 26 -5.740 4.080 -6.881 1.00 1.37 H new ATOM 391 N HIS A 27 -4.736 5.932 -5.328 1.00 0.63 N ATOM 392 CA HIS A 27 -4.176 7.146 -5.903 1.00 0.65 C ATOM 393 C HIS A 27 -3.202 7.774 -4.943 1.00 0.55 C ATOM 394 O HIS A 27 -2.077 8.112 -5.320 1.00 0.57 O ATOM 395 CB HIS A 27 -5.232 8.162 -6.340 1.00 0.78 C ATOM 396 CG HIS A 27 -4.656 9.176 -7.280 1.00 0.95 C ATOM 397 ND1 HIS A 27 -3.750 10.134 -6.883 1.00 1.01 N ATOM 398 CD2 HIS A 27 -4.776 9.314 -8.622 1.00 1.21 C ATOM 399 CE1 HIS A 27 -3.333 10.808 -7.932 1.00 1.24 C ATOM 400 NE2 HIS A 27 -3.938 10.334 -9.006 1.00 1.35 N ATOM 0 H HIS A 27 -5.743 5.945 -5.166 1.00 0.63 H new ATOM 0 HA HIS A 27 -3.655 6.845 -6.812 1.00 0.65 H new ATOM 0 HB2 HIS A 27 -6.060 7.644 -6.824 1.00 0.78 H new ATOM 0 HB3 HIS A 27 -5.640 8.666 -5.464 1.00 0.78 H new ATOM 0 HD2 HIS A 27 -5.412 8.730 -9.271 1.00 1.21 H new ATOM 0 HE1 HIS A 27 -2.615 11.615 -7.918 1.00 1.24 H new ATOM 0 HE2 HIS A 27 -3.806 10.669 -9.960 1.00 1.35 H new ATOM 409 N ALA A 28 -3.629 7.906 -3.701 1.00 0.52 N ATOM 410 CA ALA A 28 -2.771 8.434 -2.670 1.00 0.54 C ATOM 411 C ALA A 28 -1.535 7.572 -2.611 1.00 0.49 C ATOM 412 O ALA A 28 -0.424 8.070 -2.617 1.00 0.52 O ATOM 413 CB ALA A 28 -3.484 8.462 -1.326 1.00 0.65 C ATOM 0 H ALA A 28 -4.566 7.653 -3.387 1.00 0.52 H new ATOM 0 HA ALA A 28 -2.498 9.463 -2.902 1.00 0.54 H new ATOM 0 HB1 ALA A 28 -2.814 8.865 -0.567 1.00 0.65 H new ATOM 0 HB2 ALA A 28 -4.371 9.092 -1.398 1.00 0.65 H new ATOM 0 HB3 ALA A 28 -3.779 7.450 -1.049 1.00 0.65 H new ATOM 419 N PHE A 29 -1.771 6.265 -2.675 1.00 0.51 N ATOM 420 CA PHE A 29 -0.725 5.263 -2.615 1.00 0.59 C ATOM 421 C PHE A 29 0.348 5.535 -3.652 1.00 0.59 C ATOM 422 O PHE A 29 1.534 5.614 -3.329 1.00 0.66 O ATOM 423 CB PHE A 29 -1.329 3.895 -2.884 1.00 0.75 C ATOM 424 CG PHE A 29 -1.033 2.915 -1.817 1.00 0.91 C ATOM 425 CD1 PHE A 29 0.265 2.724 -1.397 1.00 1.05 C ATOM 426 CD2 PHE A 29 -2.050 2.191 -1.225 1.00 1.49 C ATOM 427 CE1 PHE A 29 0.549 1.827 -0.406 1.00 1.40 C ATOM 428 CE2 PHE A 29 -1.772 1.288 -0.231 1.00 1.98 C ATOM 429 CZ PHE A 29 -0.470 1.106 0.181 1.00 1.84 C ATOM 0 H PHE A 29 -2.708 5.873 -2.771 1.00 0.51 H new ATOM 0 HA PHE A 29 -0.273 5.296 -1.624 1.00 0.59 H new ATOM 0 HB2 PHE A 29 -2.409 3.995 -2.989 1.00 0.75 H new ATOM 0 HB3 PHE A 29 -0.950 3.516 -3.833 1.00 0.75 H new ATOM 0 HD1 PHE A 29 1.065 3.288 -1.855 1.00 1.05 H new ATOM 0 HD2 PHE A 29 -3.070 2.337 -1.547 1.00 1.49 H new ATOM 0 HE1 PHE A 29 1.569 1.683 -0.083 1.00 1.40 H new ATOM 0 HE2 PHE A 29 -2.570 0.722 0.227 1.00 1.98 H new ATOM 0 HZ PHE A 29 -0.247 0.398 0.965 1.00 1.84 H new ATOM 439 N LYS A 30 -0.095 5.693 -4.892 1.00 0.62 N ATOM 440 CA LYS A 30 0.797 5.878 -6.022 1.00 0.74 C ATOM 441 C LYS A 30 1.783 6.995 -5.745 1.00 0.68 C ATOM 442 O LYS A 30 3.000 6.840 -5.873 1.00 0.79 O ATOM 443 CB LYS A 30 -0.024 6.188 -7.273 1.00 0.88 C ATOM 444 CG LYS A 30 0.806 6.348 -8.529 1.00 1.49 C ATOM 445 CD LYS A 30 -0.041 6.841 -9.686 1.00 1.85 C ATOM 446 CE LYS A 30 0.819 7.165 -10.894 1.00 2.43 C ATOM 447 NZ LYS A 30 1.954 8.053 -10.530 1.00 2.85 N ATOM 0 H LYS A 30 -1.084 5.696 -5.140 1.00 0.62 H new ATOM 0 HA LYS A 30 1.363 4.960 -6.183 1.00 0.74 H new ATOM 0 HB2 LYS A 30 -0.748 5.388 -7.428 1.00 0.88 H new ATOM 0 HB3 LYS A 30 -0.591 7.104 -7.105 1.00 0.88 H new ATOM 0 HG2 LYS A 30 1.619 7.051 -8.344 1.00 1.49 H new ATOM 0 HG3 LYS A 30 1.263 5.394 -8.790 1.00 1.49 H new ATOM 0 HD2 LYS A 30 -0.776 6.081 -9.952 1.00 1.85 H new ATOM 0 HD3 LYS A 30 -0.596 7.729 -9.382 1.00 1.85 H new ATOM 0 HE2 LYS A 30 1.202 6.241 -11.328 1.00 2.43 H new ATOM 0 HE3 LYS A 30 0.209 7.647 -11.658 1.00 2.43 H new ATOM 0 HZ1 LYS A 30 2.237 8.613 -11.360 1.00 2.85 H new ATOM 0 HZ2 LYS A 30 1.662 8.693 -9.764 1.00 2.85 H new ATOM 0 HZ3 LYS A 30 2.758 7.476 -10.212 1.00 2.85 H new ATOM 461 N GLU A 31 1.239 8.101 -5.309 1.00 0.61 N ATOM 462 CA GLU A 31 2.028 9.302 -5.085 1.00 0.73 C ATOM 463 C GLU A 31 2.742 9.237 -3.749 1.00 0.72 C ATOM 464 O GLU A 31 3.839 9.766 -3.596 1.00 0.83 O ATOM 465 CB GLU A 31 1.128 10.540 -5.182 1.00 0.87 C ATOM 466 CG GLU A 31 0.286 10.582 -6.451 1.00 1.24 C ATOM 467 CD GLU A 31 1.123 10.675 -7.711 1.00 1.84 C ATOM 468 OE1 GLU A 31 1.489 9.621 -8.274 1.00 2.23 O ATOM 469 OE2 GLU A 31 1.417 11.807 -8.152 1.00 2.21 O ATOM 0 H GLU A 31 0.246 8.203 -5.098 1.00 0.61 H new ATOM 0 HA GLU A 31 2.794 9.373 -5.857 1.00 0.73 H new ATOM 0 HB2 GLU A 31 0.467 10.567 -4.316 1.00 0.87 H new ATOM 0 HB3 GLU A 31 1.749 11.435 -5.138 1.00 0.87 H new ATOM 0 HG2 GLU A 31 -0.335 9.688 -6.499 1.00 1.24 H new ATOM 0 HG3 GLU A 31 -0.389 11.437 -6.405 1.00 1.24 H new ATOM 476 N GLN A 32 2.116 8.571 -2.800 1.00 0.70 N ATOM 477 CA GLN A 32 2.675 8.356 -1.489 1.00 0.85 C ATOM 478 C GLN A 32 3.924 7.503 -1.540 1.00 0.92 C ATOM 479 O GLN A 32 4.720 7.523 -0.605 1.00 1.16 O ATOM 480 CB GLN A 32 1.637 7.734 -0.579 1.00 0.89 C ATOM 481 CG GLN A 32 0.807 8.767 0.146 1.00 1.46 C ATOM 482 CD GLN A 32 1.597 9.419 1.243 1.00 1.62 C ATOM 483 OE1 GLN A 32 2.436 8.630 1.881 1.00 2.54 O flip ATOM 484 NE2 GLN A 32 1.437 10.601 1.538 1.00 1.18 N flip ATOM 0 H GLN A 32 1.191 8.159 -2.924 1.00 0.70 H new ATOM 0 HA GLN A 32 2.967 9.326 -1.087 1.00 0.85 H new ATOM 0 HB2 GLN A 32 0.980 7.093 -1.168 1.00 0.89 H new ATOM 0 HB3 GLN A 32 2.135 7.096 0.151 1.00 0.89 H new ATOM 0 HG2 GLN A 32 0.465 9.524 -0.560 1.00 1.46 H new ATOM 0 HG3 GLN A 32 -0.082 8.296 0.564 1.00 1.46 H new ATOM 0 HE21 GLN A 32 0.775 11.172 1.013 1.00 1.18 H new ATOM 0 HE22 GLN A 32 1.967 11.011 2.307 1.00 1.18 H new ATOM 493 N LEU A 33 4.078 6.725 -2.612 1.00 0.81 N ATOM 494 CA LEU A 33 5.329 6.035 -2.832 1.00 0.93 C ATOM 495 C LEU A 33 6.395 7.058 -2.879 1.00 1.07 C ATOM 496 O LEU A 33 7.384 6.985 -2.150 1.00 1.69 O ATOM 497 CB LEU A 33 5.331 5.241 -4.129 1.00 1.17 C ATOM 498 CG LEU A 33 6.284 4.053 -4.125 1.00 1.42 C ATOM 499 CD1 LEU A 33 6.303 3.381 -5.457 1.00 2.06 C ATOM 500 CD2 LEU A 33 7.702 4.426 -3.732 1.00 1.99 C ATOM 0 H LEU A 33 3.363 6.565 -3.322 1.00 0.81 H new ATOM 0 HA LEU A 33 5.487 5.321 -2.024 1.00 0.93 H new ATOM 0 HB2 LEU A 33 4.320 4.883 -4.326 1.00 1.17 H new ATOM 0 HB3 LEU A 33 5.599 5.906 -4.950 1.00 1.17 H new ATOM 0 HG LEU A 33 5.902 3.368 -3.368 1.00 1.42 H new ATOM 0 HD11 LEU A 33 6.991 2.536 -5.428 1.00 2.06 H new ATOM 0 HD12 LEU A 33 5.302 3.026 -5.700 1.00 2.06 H new ATOM 0 HD13 LEU A 33 6.630 4.090 -6.218 1.00 2.06 H new ATOM 0 HD21 LEU A 33 8.330 3.536 -3.749 1.00 1.99 H new ATOM 0 HD22 LEU A 33 8.094 5.160 -4.436 1.00 1.99 H new ATOM 0 HD23 LEU A 33 7.702 4.851 -2.728 1.00 1.99 H new ATOM 512 N LYS A 34 6.149 7.991 -3.780 1.00 0.94 N ATOM 513 CA LYS A 34 6.915 9.226 -3.963 1.00 1.45 C ATOM 514 C LYS A 34 8.353 8.976 -4.365 1.00 1.39 C ATOM 515 O LYS A 34 9.003 9.826 -4.970 1.00 1.76 O ATOM 516 CB LYS A 34 6.790 10.169 -2.745 1.00 2.17 C ATOM 517 CG LYS A 34 7.289 9.625 -1.400 1.00 2.88 C ATOM 518 CD LYS A 34 8.765 9.911 -1.164 1.00 3.44 C ATOM 519 CE LYS A 34 9.181 9.512 0.246 1.00 3.73 C ATOM 520 NZ LYS A 34 10.639 9.691 0.483 1.00 4.48 N ATOM 0 H LYS A 34 5.375 7.912 -4.439 1.00 0.94 H new ATOM 0 HA LYS A 34 6.463 9.746 -4.808 1.00 1.45 H new ATOM 0 HB2 LYS A 34 7.338 11.085 -2.966 1.00 2.17 H new ATOM 0 HB3 LYS A 34 5.741 10.444 -2.633 1.00 2.17 H new ATOM 0 HG2 LYS A 34 6.704 10.067 -0.594 1.00 2.88 H new ATOM 0 HG3 LYS A 34 7.121 8.549 -1.363 1.00 2.88 H new ATOM 0 HD2 LYS A 34 9.365 9.365 -1.892 1.00 3.44 H new ATOM 0 HD3 LYS A 34 8.963 10.972 -1.319 1.00 3.44 H new ATOM 0 HE2 LYS A 34 8.623 10.108 0.968 1.00 3.73 H new ATOM 0 HE3 LYS A 34 8.914 8.470 0.419 1.00 3.73 H new ATOM 0 HZ1 LYS A 34 10.799 9.958 1.475 1.00 4.48 H new ATOM 0 HZ2 LYS A 34 11.136 8.800 0.279 1.00 4.48 H new ATOM 0 HZ3 LYS A 34 11.003 10.440 -0.140 1.00 4.48 H new ATOM 534 N ILE A 35 8.801 7.785 -4.044 1.00 1.35 N ATOM 535 CA ILE A 35 10.056 7.228 -4.475 1.00 1.63 C ATOM 536 C ILE A 35 11.239 8.128 -4.151 1.00 1.96 C ATOM 537 O ILE A 35 11.117 9.149 -3.478 1.00 2.64 O ATOM 538 CB ILE A 35 10.042 6.866 -5.975 1.00 2.12 C ATOM 539 CG1 ILE A 35 8.637 6.872 -6.558 1.00 2.74 C ATOM 540 CG2 ILE A 35 10.580 5.467 -6.126 1.00 2.59 C ATOM 541 CD1 ILE A 35 8.603 7.012 -8.064 1.00 3.76 C ATOM 0 H ILE A 35 8.272 7.150 -3.446 1.00 1.35 H new ATOM 0 HA ILE A 35 10.184 6.307 -3.906 1.00 1.63 H new ATOM 0 HB ILE A 35 10.642 7.609 -6.501 1.00 2.12 H new ATOM 0 HG12 ILE A 35 8.133 5.948 -6.277 1.00 2.74 H new ATOM 0 HG13 ILE A 35 8.072 7.691 -6.113 1.00 2.74 H new ATOM 0 HG21 ILE A 35 10.580 5.189 -7.180 1.00 2.59 H new ATOM 0 HG22 ILE A 35 11.599 5.425 -5.740 1.00 2.59 H new ATOM 0 HG23 ILE A 35 9.952 4.773 -5.567 1.00 2.59 H new ATOM 0 HD11 ILE A 35 7.568 7.008 -8.406 1.00 3.76 H new ATOM 0 HD12 ILE A 35 9.078 7.950 -8.353 1.00 3.76 H new ATOM 0 HD13 ILE A 35 9.139 6.179 -8.519 1.00 3.76 H new ATOM 553 N ASP A 36 12.389 7.699 -4.604 1.00 2.13 N ATOM 554 CA ASP A 36 13.640 8.356 -4.299 1.00 2.80 C ATOM 555 C ASP A 36 14.616 7.999 -5.377 1.00 3.12 C ATOM 556 O ASP A 36 15.265 8.853 -5.974 1.00 3.82 O ATOM 557 CB ASP A 36 14.177 7.860 -2.960 1.00 3.08 C ATOM 558 CG ASP A 36 15.289 8.737 -2.407 1.00 3.97 C ATOM 559 OD1 ASP A 36 14.979 9.737 -1.728 1.00 4.62 O ATOM 560 OD2 ASP A 36 16.475 8.438 -2.667 1.00 4.20 O ATOM 0 H ASP A 36 12.487 6.877 -5.200 1.00 2.13 H new ATOM 0 HA ASP A 36 13.493 9.435 -4.243 1.00 2.80 H new ATOM 0 HB2 ASP A 36 13.360 7.820 -2.239 1.00 3.08 H new ATOM 0 HB3 ASP A 36 14.549 6.842 -3.078 1.00 3.08 H new ATOM 565 N ILE A 37 14.639 6.702 -5.653 1.00 2.97 N ATOM 566 CA ILE A 37 15.591 6.102 -6.581 1.00 3.62 C ATOM 567 C ILE A 37 15.188 4.684 -6.935 1.00 3.68 C ATOM 568 O ILE A 37 15.908 3.982 -7.640 1.00 4.36 O ATOM 569 CB ILE A 37 16.960 5.965 -5.927 1.00 4.24 C ATOM 570 CG1 ILE A 37 16.733 5.361 -4.548 1.00 4.13 C ATOM 571 CG2 ILE A 37 17.730 7.280 -5.881 1.00 4.75 C ATOM 572 CD1 ILE A 37 17.908 5.475 -3.597 1.00 5.00 C ATOM 0 H ILE A 37 13.993 6.031 -5.237 1.00 2.97 H new ATOM 0 HA ILE A 37 15.612 6.749 -7.458 1.00 3.62 H new ATOM 0 HB ILE A 37 17.598 5.312 -6.522 1.00 4.24 H new ATOM 0 HG12 ILE A 37 15.869 5.846 -4.094 1.00 4.13 H new ATOM 0 HG13 ILE A 37 16.482 4.307 -4.666 1.00 4.13 H new ATOM 0 HG21 ILE A 37 18.697 7.119 -5.404 1.00 4.75 H new ATOM 0 HG22 ILE A 37 17.883 7.648 -6.896 1.00 4.75 H new ATOM 0 HG23 ILE A 37 17.162 8.015 -5.310 1.00 4.75 H new ATOM 0 HD11 ILE A 37 17.649 5.017 -2.643 1.00 5.00 H new ATOM 0 HD12 ILE A 37 18.772 4.964 -4.023 1.00 5.00 H new ATOM 0 HD13 ILE A 37 18.149 6.526 -3.441 1.00 5.00 H new ATOM 584 N GLY A 38 14.036 4.272 -6.461 1.00 3.22 N ATOM 585 CA GLY A 38 13.713 2.874 -6.475 1.00 3.64 C ATOM 586 C GLY A 38 12.378 2.653 -5.860 1.00 3.45 C ATOM 587 O GLY A 38 11.465 2.092 -6.466 1.00 4.13 O ATOM 0 H GLY A 38 13.318 4.880 -6.067 1.00 3.22 H new ATOM 0 HA2 GLY A 38 13.716 2.502 -7.500 1.00 3.64 H new ATOM 0 HA3 GLY A 38 14.471 2.312 -5.929 1.00 3.64 H new ATOM 591 N ASP A 39 12.275 3.159 -4.649 1.00 2.80 N ATOM 592 CA ASP A 39 11.082 3.039 -3.861 1.00 2.71 C ATOM 593 C ASP A 39 11.212 3.797 -2.595 1.00 2.33 C ATOM 594 O ASP A 39 12.106 3.543 -1.791 1.00 2.74 O ATOM 595 CB ASP A 39 10.791 1.600 -3.573 1.00 3.05 C ATOM 596 CG ASP A 39 9.442 1.415 -2.953 1.00 3.76 C ATOM 597 OD1 ASP A 39 8.457 1.384 -3.702 1.00 4.31 O ATOM 598 OD2 ASP A 39 9.375 1.279 -1.724 1.00 4.14 O ATOM 0 H ASP A 39 13.028 3.668 -4.186 1.00 2.80 H new ATOM 0 HA ASP A 39 10.253 3.458 -4.431 1.00 2.71 H new ATOM 0 HB2 ASP A 39 10.847 1.026 -4.498 1.00 3.05 H new ATOM 0 HB3 ASP A 39 11.555 1.202 -2.905 1.00 3.05 H new ATOM 603 N VAL A 40 10.309 4.750 -2.506 1.00 1.99 N ATOM 604 CA VAL A 40 10.056 5.612 -1.353 1.00 2.05 C ATOM 605 C VAL A 40 11.283 6.366 -0.898 1.00 2.30 C ATOM 606 O VAL A 40 11.383 7.581 -1.023 1.00 2.96 O ATOM 607 CB VAL A 40 9.394 4.835 -0.178 1.00 1.94 C ATOM 608 CG1 VAL A 40 10.214 3.693 0.365 1.00 2.24 C ATOM 609 CG2 VAL A 40 9.071 5.765 0.940 1.00 2.34 C ATOM 0 H VAL A 40 9.686 4.964 -3.285 1.00 1.99 H new ATOM 0 HA VAL A 40 9.343 6.363 -1.693 1.00 2.05 H new ATOM 0 HB VAL A 40 8.492 4.397 -0.605 1.00 1.94 H new ATOM 0 HG11 VAL A 40 9.673 3.212 1.180 1.00 2.24 H new ATOM 0 HG12 VAL A 40 10.397 2.968 -0.428 1.00 2.24 H new ATOM 0 HG13 VAL A 40 11.166 4.073 0.736 1.00 2.24 H new ATOM 0 HG21 VAL A 40 8.609 5.208 1.755 1.00 2.34 H new ATOM 0 HG22 VAL A 40 9.987 6.237 1.297 1.00 2.34 H new ATOM 0 HG23 VAL A 40 8.381 6.532 0.588 1.00 2.34 H new ATOM 619 N THR A 41 12.203 5.612 -0.429 1.00 2.14 N ATOM 620 CA THR A 41 13.454 6.108 0.110 1.00 2.64 C ATOM 621 C THR A 41 14.524 5.044 -0.003 1.00 2.56 C ATOM 622 O THR A 41 15.516 5.243 -0.703 1.00 2.86 O ATOM 623 CB THR A 41 13.320 6.583 1.580 1.00 3.16 C ATOM 624 OG1 THR A 41 12.267 7.552 1.697 1.00 3.46 O ATOM 625 CG2 THR A 41 14.619 7.192 2.079 1.00 3.83 C ATOM 0 H THR A 41 12.124 4.596 -0.399 1.00 2.14 H new ATOM 0 HA THR A 41 13.739 6.978 -0.481 1.00 2.64 H new ATOM 0 HB THR A 41 13.084 5.711 2.190 1.00 3.16 H new ATOM 0 HG1 THR A 41 12.192 7.842 2.630 1.00 3.46 H new ATOM 0 HG21 THR A 41 14.496 7.516 3.112 1.00 3.83 H new ATOM 0 HG22 THR A 41 15.414 6.448 2.025 1.00 3.83 H new ATOM 0 HG23 THR A 41 14.881 8.049 1.459 1.00 3.83 H new ATOM 633 N PRO A 42 14.353 3.885 0.645 1.00 2.63 N ATOM 634 CA PRO A 42 15.364 2.869 0.616 1.00 2.78 C ATOM 635 C PRO A 42 15.373 2.028 -0.658 1.00 2.23 C ATOM 636 O PRO A 42 16.052 1.003 -0.688 1.00 2.68 O ATOM 637 CB PRO A 42 15.075 1.999 1.849 1.00 3.58 C ATOM 638 CG PRO A 42 13.918 2.642 2.535 1.00 3.83 C ATOM 639 CD PRO A 42 13.242 3.488 1.501 1.00 3.17 C ATOM 0 HA PRO A 42 16.354 3.325 0.629 1.00 2.78 H new ATOM 0 HB2 PRO A 42 14.838 0.975 1.559 1.00 3.58 H new ATOM 0 HB3 PRO A 42 15.943 1.951 2.507 1.00 3.58 H new ATOM 0 HG2 PRO A 42 13.235 1.892 2.933 1.00 3.83 H new ATOM 0 HG3 PRO A 42 14.252 3.248 3.377 1.00 3.83 H new ATOM 0 HD2 PRO A 42 12.485 2.929 0.951 1.00 3.17 H new ATOM 0 HD3 PRO A 42 12.743 4.350 1.944 1.00 3.17 H new ATOM 647 N ASP A 43 14.579 2.410 -1.685 1.00 1.68 N ATOM 648 CA ASP A 43 14.755 1.842 -3.024 1.00 2.02 C ATOM 649 C ASP A 43 14.033 0.516 -3.077 1.00 1.92 C ATOM 650 O ASP A 43 14.055 -0.207 -4.074 1.00 2.45 O ATOM 651 CB ASP A 43 16.255 1.713 -3.375 1.00 2.73 C ATOM 652 CG ASP A 43 16.535 0.980 -4.674 1.00 3.63 C ATOM 653 OD1 ASP A 43 16.311 1.560 -5.753 1.00 4.26 O ATOM 654 OD2 ASP A 43 17.007 -0.176 -4.620 1.00 4.00 O ATOM 0 H ASP A 43 13.828 3.095 -1.607 1.00 1.68 H new ATOM 0 HA ASP A 43 14.325 2.504 -3.776 1.00 2.02 H new ATOM 0 HB2 ASP A 43 16.689 2.711 -3.435 1.00 2.73 H new ATOM 0 HB3 ASP A 43 16.762 1.193 -2.562 1.00 2.73 H new ATOM 659 N GLY A 44 13.331 0.239 -1.994 1.00 1.56 N ATOM 660 CA GLY A 44 12.527 -0.940 -1.934 1.00 1.72 C ATOM 661 C GLY A 44 11.892 -1.124 -0.587 1.00 1.52 C ATOM 662 O GLY A 44 12.346 -1.924 0.233 1.00 2.01 O ATOM 0 H GLY A 44 13.309 0.818 -1.155 1.00 1.56 H new ATOM 0 HA2 GLY A 44 11.750 -0.887 -2.696 1.00 1.72 H new ATOM 0 HA3 GLY A 44 13.142 -1.810 -2.166 1.00 1.72 H new ATOM 666 N ARG A 45 10.862 -0.346 -0.345 1.00 1.08 N ATOM 667 CA ARG A 45 10.052 -0.491 0.832 1.00 1.04 C ATOM 668 C ARG A 45 8.798 -1.236 0.459 1.00 0.95 C ATOM 669 O ARG A 45 8.532 -2.319 0.968 1.00 1.30 O ATOM 670 CB ARG A 45 9.670 0.874 1.350 1.00 1.03 C ATOM 671 CG ARG A 45 9.372 0.933 2.829 1.00 1.37 C ATOM 672 CD ARG A 45 10.636 0.783 3.649 1.00 1.78 C ATOM 673 NE ARG A 45 10.532 1.476 4.926 1.00 2.21 N ATOM 674 CZ ARG A 45 11.548 1.640 5.765 1.00 2.73 C ATOM 675 NH1 ARG A 45 12.735 1.122 5.469 1.00 3.14 N ATOM 676 NH2 ARG A 45 11.379 2.318 6.896 1.00 3.34 N ATOM 0 H ARG A 45 10.565 0.407 -0.965 1.00 1.08 H new ATOM 0 HA ARG A 45 10.605 -1.032 1.599 1.00 1.04 H new ATOM 0 HB2 ARG A 45 10.480 1.570 1.129 1.00 1.03 H new ATOM 0 HB3 ARG A 45 8.793 1.222 0.804 1.00 1.03 H new ATOM 0 HG2 ARG A 45 8.891 1.881 3.068 1.00 1.37 H new ATOM 0 HG3 ARG A 45 8.669 0.143 3.093 1.00 1.37 H new ATOM 0 HD2 ARG A 45 10.834 -0.275 3.823 1.00 1.78 H new ATOM 0 HD3 ARG A 45 11.483 1.178 3.088 1.00 1.78 H new ATOM 0 HE ARG A 45 9.624 1.858 5.192 1.00 2.21 H new ATOM 0 HH11 ARG A 45 12.862 0.602 4.601 1.00 3.14 H new ATOM 0 HH12 ARG A 45 13.519 1.245 6.110 1.00 3.14 H new ATOM 0 HH21 ARG A 45 10.467 2.714 7.122 1.00 3.34 H new ATOM 0 HH22 ARG A 45 12.162 2.442 7.538 1.00 3.34 H new ATOM 690 N PHE A 46 8.036 -0.653 -0.455 1.00 0.77 N ATOM 691 CA PHE A 46 6.788 -1.216 -0.835 1.00 0.81 C ATOM 692 C PHE A 46 6.657 -1.481 -2.330 1.00 0.98 C ATOM 693 O PHE A 46 6.624 -0.579 -3.158 1.00 1.61 O ATOM 694 CB PHE A 46 5.635 -0.368 -0.325 1.00 1.33 C ATOM 695 CG PHE A 46 5.597 1.134 -0.610 1.00 1.09 C ATOM 696 CD1 PHE A 46 6.727 1.958 -0.675 1.00 1.27 C ATOM 697 CD2 PHE A 46 4.355 1.741 -0.697 1.00 1.28 C ATOM 698 CE1 PHE A 46 6.583 3.340 -0.818 1.00 1.79 C ATOM 699 CE2 PHE A 46 4.222 3.093 -0.856 1.00 1.77 C ATOM 700 CZ PHE A 46 5.329 3.887 -0.905 1.00 2.07 C ATOM 0 H PHE A 46 8.278 0.212 -0.938 1.00 0.77 H new ATOM 0 HA PHE A 46 6.746 -2.196 -0.360 1.00 0.81 H new ATOM 0 HB2 PHE A 46 4.717 -0.796 -0.727 1.00 1.33 H new ATOM 0 HB3 PHE A 46 5.597 -0.492 0.757 1.00 1.33 H new ATOM 0 HD1 PHE A 46 7.714 1.523 -0.614 1.00 1.27 H new ATOM 0 HD2 PHE A 46 3.467 1.130 -0.638 1.00 1.28 H new ATOM 0 HE1 PHE A 46 7.456 3.975 -0.860 1.00 1.79 H new ATOM 0 HE2 PHE A 46 3.239 3.532 -0.943 1.00 1.77 H new ATOM 0 HZ PHE A 46 5.217 4.956 -1.013 1.00 2.07 H new ATOM 710 N SER A 47 6.533 -2.755 -2.643 1.00 0.83 N ATOM 711 CA SER A 47 6.357 -3.207 -4.012 1.00 1.07 C ATOM 712 C SER A 47 4.886 -3.549 -4.225 1.00 1.07 C ATOM 713 O SER A 47 4.444 -4.657 -3.929 1.00 1.22 O ATOM 714 CB SER A 47 7.239 -4.430 -4.280 1.00 1.34 C ATOM 715 OG SER A 47 7.233 -4.778 -5.653 1.00 1.91 O ATOM 0 H SER A 47 6.551 -3.509 -1.956 1.00 0.83 H new ATOM 0 HA SER A 47 6.653 -2.420 -4.706 1.00 1.07 H new ATOM 0 HB2 SER A 47 8.260 -4.222 -3.960 1.00 1.34 H new ATOM 0 HB3 SER A 47 6.885 -5.273 -3.687 1.00 1.34 H new ATOM 0 HG SER A 47 7.805 -5.561 -5.795 1.00 1.91 H new ATOM 721 N ILE A 48 4.131 -2.577 -4.715 1.00 1.27 N ATOM 722 CA ILE A 48 2.674 -2.666 -4.746 1.00 1.50 C ATOM 723 C ILE A 48 2.165 -3.738 -5.709 1.00 1.43 C ATOM 724 O ILE A 48 2.690 -3.900 -6.815 1.00 1.75 O ATOM 725 CB ILE A 48 2.029 -1.292 -5.102 1.00 2.21 C ATOM 726 CG1 ILE A 48 2.062 -1.000 -6.612 1.00 2.84 C ATOM 727 CG2 ILE A 48 2.731 -0.168 -4.350 1.00 2.84 C ATOM 728 CD1 ILE A 48 3.453 -0.979 -7.206 1.00 3.19 C ATOM 0 H ILE A 48 4.505 -1.710 -5.100 1.00 1.27 H new ATOM 0 HA ILE A 48 2.372 -2.956 -3.739 1.00 1.50 H new ATOM 0 HB ILE A 48 0.983 -1.346 -4.799 1.00 2.21 H new ATOM 0 HG12 ILE A 48 1.469 -1.753 -7.130 1.00 2.84 H new ATOM 0 HG13 ILE A 48 1.585 -0.037 -6.796 1.00 2.84 H new ATOM 0 HG21 ILE A 48 2.270 0.786 -4.608 1.00 2.84 H new ATOM 0 HG22 ILE A 48 2.640 -0.336 -3.277 1.00 2.84 H new ATOM 0 HG23 ILE A 48 3.785 -0.148 -4.626 1.00 2.84 H new ATOM 0 HD11 ILE A 48 3.390 -0.767 -8.273 1.00 3.19 H new ATOM 0 HD12 ILE A 48 4.046 -0.206 -6.717 1.00 3.19 H new ATOM 0 HD13 ILE A 48 3.927 -1.949 -7.057 1.00 3.19 H new ATOM 740 N ASP A 49 1.191 -4.522 -5.253 1.00 1.31 N ATOM 741 CA ASP A 49 0.383 -5.324 -6.188 1.00 1.69 C ATOM 742 C ASP A 49 -0.948 -5.765 -5.588 1.00 1.64 C ATOM 743 O ASP A 49 -1.044 -6.157 -4.438 1.00 1.41 O ATOM 744 CB ASP A 49 1.139 -6.571 -6.616 1.00 2.12 C ATOM 745 CG ASP A 49 0.627 -7.149 -7.920 1.00 2.77 C ATOM 746 OD1 ASP A 49 -0.488 -7.705 -7.939 1.00 3.22 O ATOM 747 OD2 ASP A 49 1.349 -7.055 -8.938 1.00 3.31 O ATOM 0 H ASP A 49 0.941 -4.623 -4.269 1.00 1.31 H new ATOM 0 HA ASP A 49 0.185 -4.677 -7.042 1.00 1.69 H new ATOM 0 HB2 ASP A 49 2.197 -6.331 -6.721 1.00 2.12 H new ATOM 0 HB3 ASP A 49 1.059 -7.325 -5.833 1.00 2.12 H new ATOM 752 N THR A 50 -1.962 -5.669 -6.411 1.00 2.02 N ATOM 753 CA THR A 50 -3.298 -6.206 -6.161 1.00 2.18 C ATOM 754 C THR A 50 -3.343 -7.673 -5.675 1.00 2.22 C ATOM 755 O THR A 50 -3.974 -7.974 -4.663 1.00 2.15 O ATOM 756 CB THR A 50 -4.143 -6.091 -7.442 1.00 2.76 C ATOM 757 OG1 THR A 50 -4.042 -4.757 -7.966 1.00 3.22 O ATOM 758 CG2 THR A 50 -5.603 -6.421 -7.164 1.00 3.25 C ATOM 0 H THR A 50 -1.888 -5.198 -7.313 1.00 2.02 H new ATOM 0 HA THR A 50 -3.697 -5.605 -5.344 1.00 2.18 H new ATOM 0 HB THR A 50 -3.762 -6.806 -8.172 1.00 2.76 H new ATOM 0 HG1 THR A 50 -4.457 -4.722 -8.853 1.00 3.22 H new ATOM 0 HG21 THR A 50 -6.178 -6.332 -8.086 1.00 3.25 H new ATOM 0 HG22 THR A 50 -5.680 -7.440 -6.785 1.00 3.25 H new ATOM 0 HG23 THR A 50 -5.998 -5.727 -6.422 1.00 3.25 H new ATOM 766 N LEU A 51 -2.638 -8.561 -6.387 1.00 2.53 N ATOM 767 CA LEU A 51 -3.041 -9.982 -6.500 1.00 2.91 C ATOM 768 C LEU A 51 -3.252 -10.751 -5.188 1.00 2.86 C ATOM 769 O LEU A 51 -4.179 -11.555 -5.101 1.00 3.11 O ATOM 770 CB LEU A 51 -2.026 -10.746 -7.350 1.00 3.32 C ATOM 771 CG LEU A 51 -1.959 -10.332 -8.820 1.00 3.88 C ATOM 772 CD1 LEU A 51 -0.915 -11.159 -9.553 1.00 4.31 C ATOM 773 CD2 LEU A 51 -3.321 -10.482 -9.481 1.00 4.45 C ATOM 0 H LEU A 51 -1.785 -8.328 -6.896 1.00 2.53 H new ATOM 0 HA LEU A 51 -4.027 -9.931 -6.962 1.00 2.91 H new ATOM 0 HB2 LEU A 51 -1.038 -10.618 -6.908 1.00 3.32 H new ATOM 0 HB3 LEU A 51 -2.262 -11.809 -7.300 1.00 3.32 H new ATOM 0 HG LEU A 51 -1.669 -9.283 -8.872 1.00 3.88 H new ATOM 0 HD11 LEU A 51 -0.878 -10.854 -10.599 1.00 4.31 H new ATOM 0 HD12 LEU A 51 0.061 -11.002 -9.094 1.00 4.31 H new ATOM 0 HD13 LEU A 51 -1.179 -12.215 -9.492 1.00 4.31 H new ATOM 0 HD21 LEU A 51 -3.253 -10.182 -10.527 1.00 4.45 H new ATOM 0 HD22 LEU A 51 -3.642 -11.522 -9.422 1.00 4.45 H new ATOM 0 HD23 LEU A 51 -4.046 -9.849 -8.969 1.00 4.45 H new ATOM 785 N ARG A 52 -2.406 -10.555 -4.187 1.00 2.70 N ATOM 786 CA ARG A 52 -2.566 -11.285 -2.923 1.00 2.89 C ATOM 787 C ARG A 52 -3.884 -10.921 -2.246 1.00 2.74 C ATOM 788 O ARG A 52 -4.705 -11.780 -1.913 1.00 3.03 O ATOM 789 CB ARG A 52 -1.375 -11.044 -1.994 1.00 3.01 C ATOM 790 CG ARG A 52 -0.032 -11.494 -2.573 1.00 3.73 C ATOM 791 CD ARG A 52 0.005 -12.990 -2.880 1.00 4.23 C ATOM 792 NE ARG A 52 -0.877 -13.356 -3.991 1.00 4.78 N ATOM 793 CZ ARG A 52 -0.773 -14.480 -4.703 1.00 5.52 C ATOM 794 NH1 ARG A 52 0.171 -15.373 -4.425 1.00 5.84 N ATOM 795 NH2 ARG A 52 -1.629 -14.719 -5.691 1.00 6.26 N ATOM 0 H ARG A 52 -1.615 -9.912 -4.216 1.00 2.70 H new ATOM 0 HA ARG A 52 -2.594 -12.351 -3.150 1.00 2.89 H new ATOM 0 HB2 ARG A 52 -1.320 -9.981 -1.759 1.00 3.01 H new ATOM 0 HB3 ARG A 52 -1.548 -11.569 -1.055 1.00 3.01 H new ATOM 0 HG2 ARG A 52 0.171 -10.935 -3.486 1.00 3.73 H new ATOM 0 HG3 ARG A 52 0.763 -11.252 -1.867 1.00 3.73 H new ATOM 0 HD2 ARG A 52 1.027 -13.283 -3.120 1.00 4.23 H new ATOM 0 HD3 ARG A 52 -0.286 -13.548 -1.990 1.00 4.23 H new ATOM 0 HE ARG A 52 -1.623 -12.706 -4.238 1.00 4.78 H new ATOM 0 HH11 ARG A 52 0.825 -15.203 -3.661 1.00 5.84 H new ATOM 0 HH12 ARG A 52 0.242 -16.229 -4.976 1.00 5.84 H new ATOM 0 HH21 ARG A 52 -2.364 -14.044 -5.904 1.00 6.26 H new ATOM 0 HH22 ARG A 52 -1.551 -15.577 -6.237 1.00 6.26 H new ATOM 809 N CYS A 53 -4.039 -9.631 -2.041 1.00 2.45 N ATOM 810 CA CYS A 53 -5.238 -9.022 -1.488 1.00 2.49 C ATOM 811 C CYS A 53 -6.414 -9.254 -2.454 1.00 2.65 C ATOM 812 O CYS A 53 -6.189 -9.676 -3.590 1.00 2.79 O ATOM 813 CB CYS A 53 -4.988 -7.549 -1.196 1.00 2.60 C ATOM 814 SG CYS A 53 -6.288 -6.758 -0.239 1.00 3.04 S ATOM 0 H CYS A 53 -3.311 -8.951 -2.261 1.00 2.45 H new ATOM 0 HA CYS A 53 -5.500 -9.486 -0.537 1.00 2.49 H new ATOM 0 HB2 CYS A 53 -4.045 -7.452 -0.658 1.00 2.60 H new ATOM 0 HB3 CYS A 53 -4.872 -7.017 -2.140 1.00 2.60 H new ATOM 0 HG CYS A 53 -5.831 -5.663 0.291 1.00 3.04 H new ATOM 819 N VAL A 54 -7.660 -9.017 -2.007 1.00 2.91 N ATOM 820 CA VAL A 54 -8.856 -9.679 -2.553 1.00 3.32 C ATOM 821 C VAL A 54 -8.844 -11.126 -2.068 1.00 3.50 C ATOM 822 O VAL A 54 -9.350 -12.054 -2.701 1.00 4.01 O ATOM 823 CB VAL A 54 -8.943 -9.641 -4.113 1.00 3.67 C ATOM 824 CG1 VAL A 54 -10.312 -10.099 -4.598 1.00 4.32 C ATOM 825 CG2 VAL A 54 -8.640 -8.251 -4.657 1.00 3.77 C ATOM 0 H VAL A 54 -7.865 -8.359 -1.255 1.00 2.91 H new ATOM 0 HA VAL A 54 -9.732 -9.136 -2.199 1.00 3.32 H new ATOM 0 HB VAL A 54 -8.188 -10.330 -4.491 1.00 3.67 H new ATOM 0 HG11 VAL A 54 -10.343 -10.062 -5.687 1.00 4.32 H new ATOM 0 HG12 VAL A 54 -10.493 -11.121 -4.264 1.00 4.32 H new ATOM 0 HG13 VAL A 54 -11.081 -9.442 -4.191 1.00 4.32 H new ATOM 0 HG21 VAL A 54 -8.710 -8.263 -5.745 1.00 3.77 H new ATOM 0 HG22 VAL A 54 -9.360 -7.538 -4.255 1.00 3.77 H new ATOM 0 HG23 VAL A 54 -7.633 -7.956 -4.361 1.00 3.77 H new ATOM 835 N GLY A 55 -8.200 -11.289 -0.921 1.00 3.31 N ATOM 836 CA GLY A 55 -8.080 -12.566 -0.274 1.00 3.81 C ATOM 837 C GLY A 55 -8.769 -12.621 1.087 1.00 3.97 C ATOM 838 O GLY A 55 -8.091 -12.788 2.101 1.00 4.19 O ATOM 0 H GLY A 55 -7.746 -10.526 -0.418 1.00 3.31 H new ATOM 0 HA2 GLY A 55 -8.505 -13.334 -0.920 1.00 3.81 H new ATOM 0 HA3 GLY A 55 -7.024 -12.804 -0.149 1.00 3.81 H new ATOM 842 N GLY A 56 -10.103 -12.507 1.123 1.00 4.09 N ATOM 843 CA GLY A 56 -10.809 -12.712 2.387 1.00 4.39 C ATOM 844 C GLY A 56 -10.501 -11.706 3.500 1.00 4.05 C ATOM 845 O GLY A 56 -10.120 -12.107 4.601 1.00 4.42 O ATOM 0 H GLY A 56 -10.694 -12.282 0.322 1.00 4.09 H new ATOM 0 HA2 GLY A 56 -11.881 -12.688 2.189 1.00 4.39 H new ATOM 0 HA3 GLY A 56 -10.575 -13.712 2.753 1.00 4.39 H new ATOM 849 N CYS A 57 -10.667 -10.407 3.241 1.00 3.52 N ATOM 850 CA CYS A 57 -10.209 -9.380 4.187 1.00 3.24 C ATOM 851 C CYS A 57 -11.245 -8.261 4.293 1.00 3.09 C ATOM 852 O CYS A 57 -11.382 -7.620 5.333 1.00 3.16 O ATOM 853 CB CYS A 57 -8.965 -8.656 3.670 1.00 2.99 C ATOM 854 SG CYS A 57 -7.845 -9.699 2.740 1.00 3.26 S ATOM 0 H CYS A 57 -11.109 -10.042 2.397 1.00 3.52 H new ATOM 0 HA CYS A 57 -10.028 -9.902 5.127 1.00 3.24 H new ATOM 0 HB2 CYS A 57 -9.278 -7.824 3.039 1.00 2.99 H new ATOM 0 HB3 CYS A 57 -8.428 -8.229 4.517 1.00 2.99 H new ATOM 0 HG CYS A 57 -6.826 -8.996 2.344 1.00 3.26 H new ATOM 859 N ALA A 58 -11.963 -8.055 3.189 1.00 3.13 N ATOM 860 CA ALA A 58 -12.672 -6.811 2.889 1.00 3.16 C ATOM 861 C ALA A 58 -13.540 -6.231 4.005 1.00 3.34 C ATOM 862 O ALA A 58 -13.732 -5.014 4.026 1.00 3.37 O ATOM 863 CB ALA A 58 -13.543 -7.016 1.660 1.00 3.64 C ATOM 0 H ALA A 58 -12.070 -8.763 2.463 1.00 3.13 H new ATOM 0 HA ALA A 58 -11.879 -6.079 2.736 1.00 3.16 H new ATOM 0 HB1 ALA A 58 -14.074 -6.092 1.432 1.00 3.64 H new ATOM 0 HB2 ALA A 58 -12.917 -7.293 0.812 1.00 3.64 H new ATOM 0 HB3 ALA A 58 -14.264 -7.810 1.853 1.00 3.64 H new ATOM 869 N LEU A 59 -14.109 -7.035 4.905 1.00 3.64 N ATOM 870 CA LEU A 59 -14.911 -6.432 5.973 1.00 3.95 C ATOM 871 C LEU A 59 -14.032 -5.790 7.054 1.00 3.73 C ATOM 872 O LEU A 59 -14.528 -5.338 8.084 1.00 4.11 O ATOM 873 CB LEU A 59 -15.856 -7.462 6.602 1.00 4.52 C ATOM 874 CG LEU A 59 -17.073 -7.853 5.751 1.00 4.95 C ATOM 875 CD1 LEU A 59 -16.663 -8.698 4.553 1.00 5.44 C ATOM 876 CD2 LEU A 59 -18.096 -8.591 6.595 1.00 5.35 C ATOM 0 H LEU A 59 -14.038 -8.052 4.921 1.00 3.64 H new ATOM 0 HA LEU A 59 -15.508 -5.644 5.515 1.00 3.95 H new ATOM 0 HB2 LEU A 59 -15.286 -8.364 6.824 1.00 4.52 H new ATOM 0 HB3 LEU A 59 -16.212 -7.068 7.554 1.00 4.52 H new ATOM 0 HG LEU A 59 -17.525 -6.936 5.374 1.00 4.95 H new ATOM 0 HD11 LEU A 59 -17.547 -8.958 3.971 1.00 5.44 H new ATOM 0 HD12 LEU A 59 -15.971 -8.133 3.929 1.00 5.44 H new ATOM 0 HD13 LEU A 59 -16.176 -9.609 4.900 1.00 5.44 H new ATOM 0 HD21 LEU A 59 -18.952 -8.861 5.976 1.00 5.35 H new ATOM 0 HD22 LEU A 59 -17.645 -9.495 7.005 1.00 5.35 H new ATOM 0 HD23 LEU A 59 -18.426 -7.948 7.411 1.00 5.35 H new ATOM 888 N ALA A 60 -12.735 -5.750 6.802 1.00 3.22 N ATOM 889 CA ALA A 60 -11.804 -4.898 7.524 1.00 3.14 C ATOM 890 C ALA A 60 -11.211 -3.898 6.542 1.00 2.75 C ATOM 891 O ALA A 60 -11.298 -4.121 5.332 1.00 2.52 O ATOM 892 CB ALA A 60 -10.711 -5.739 8.166 1.00 3.17 C ATOM 0 H ALA A 60 -12.292 -6.317 6.079 1.00 3.22 H new ATOM 0 HA ALA A 60 -12.322 -4.365 8.321 1.00 3.14 H new ATOM 0 HB1 ALA A 60 -10.020 -5.089 8.704 1.00 3.17 H new ATOM 0 HB2 ALA A 60 -11.159 -6.448 8.862 1.00 3.17 H new ATOM 0 HB3 ALA A 60 -10.169 -6.284 7.393 1.00 3.17 H new ATOM 898 N PRO A 61 -10.619 -2.781 6.988 1.00 2.94 N ATOM 899 CA PRO A 61 -9.747 -2.032 6.099 1.00 2.76 C ATOM 900 C PRO A 61 -8.416 -2.768 5.959 1.00 2.12 C ATOM 901 O PRO A 61 -7.709 -2.988 6.946 1.00 2.13 O ATOM 902 CB PRO A 61 -9.570 -0.695 6.821 1.00 3.40 C ATOM 903 CG PRO A 61 -9.805 -0.997 8.269 1.00 3.83 C ATOM 904 CD PRO A 61 -10.751 -2.173 8.322 1.00 3.56 C ATOM 0 HA PRO A 61 -10.141 -1.907 5.090 1.00 2.76 H new ATOM 0 HB2 PRO A 61 -8.571 -0.290 6.660 1.00 3.40 H new ATOM 0 HB3 PRO A 61 -10.278 0.048 6.454 1.00 3.40 H new ATOM 0 HG2 PRO A 61 -8.867 -1.233 8.772 1.00 3.83 H new ATOM 0 HG3 PRO A 61 -10.232 -0.134 8.779 1.00 3.83 H new ATOM 0 HD2 PRO A 61 -10.477 -2.873 9.111 1.00 3.56 H new ATOM 0 HD3 PRO A 61 -11.775 -1.856 8.519 1.00 3.56 H new ATOM 912 N ILE A 62 -8.083 -3.165 4.746 1.00 1.88 N ATOM 913 CA ILE A 62 -6.836 -3.872 4.509 1.00 1.44 C ATOM 914 C ILE A 62 -5.844 -3.067 3.670 1.00 1.43 C ATOM 915 O ILE A 62 -6.225 -2.480 2.656 1.00 1.92 O ATOM 916 CB ILE A 62 -7.098 -5.247 3.846 1.00 1.76 C ATOM 917 CG1 ILE A 62 -5.790 -6.015 3.629 1.00 2.26 C ATOM 918 CG2 ILE A 62 -7.849 -5.082 2.533 1.00 2.41 C ATOM 919 CD1 ILE A 62 -5.086 -6.394 4.916 1.00 2.69 C ATOM 0 H ILE A 62 -8.653 -3.012 3.914 1.00 1.88 H new ATOM 0 HA ILE A 62 -6.381 -4.023 5.488 1.00 1.44 H new ATOM 0 HB ILE A 62 -7.721 -5.830 4.525 1.00 1.76 H new ATOM 0 HG12 ILE A 62 -6.001 -6.921 3.060 1.00 2.26 H new ATOM 0 HG13 ILE A 62 -5.118 -5.407 3.023 1.00 2.26 H new ATOM 0 HG21 ILE A 62 -8.021 -6.061 2.087 1.00 2.41 H new ATOM 0 HG22 ILE A 62 -8.806 -4.595 2.720 1.00 2.41 H new ATOM 0 HG23 ILE A 62 -7.258 -4.471 1.850 1.00 2.41 H new ATOM 0 HD11 ILE A 62 -4.169 -6.935 4.683 1.00 2.69 H new ATOM 0 HD12 ILE A 62 -4.843 -5.492 5.477 1.00 2.69 H new ATOM 0 HD13 ILE A 62 -5.739 -7.029 5.515 1.00 2.69 H new ATOM 931 N VAL A 63 -4.589 -3.002 4.098 1.00 1.10 N ATOM 932 CA VAL A 63 -3.503 -2.899 3.140 1.00 1.04 C ATOM 933 C VAL A 63 -2.316 -3.707 3.643 1.00 0.79 C ATOM 934 O VAL A 63 -1.816 -3.477 4.737 1.00 0.90 O ATOM 935 CB VAL A 63 -3.106 -1.449 2.781 1.00 1.33 C ATOM 936 CG1 VAL A 63 -2.607 -0.671 3.980 1.00 1.73 C ATOM 937 CG2 VAL A 63 -2.067 -1.461 1.675 1.00 1.87 C ATOM 0 H VAL A 63 -4.305 -3.018 5.078 1.00 1.10 H new ATOM 0 HA VAL A 63 -3.862 -3.316 2.199 1.00 1.04 H new ATOM 0 HB VAL A 63 -4.003 -0.937 2.431 1.00 1.33 H new ATOM 0 HG11 VAL A 63 -2.342 0.341 3.673 1.00 1.73 H new ATOM 0 HG12 VAL A 63 -3.390 -0.627 4.737 1.00 1.73 H new ATOM 0 HG13 VAL A 63 -1.729 -1.166 4.395 1.00 1.73 H new ATOM 0 HG21 VAL A 63 -1.790 -0.437 1.425 1.00 1.87 H new ATOM 0 HG22 VAL A 63 -1.184 -2.004 2.011 1.00 1.87 H new ATOM 0 HG23 VAL A 63 -2.480 -1.951 0.793 1.00 1.87 H new ATOM 947 N MET A 64 -1.859 -4.671 2.876 1.00 0.71 N ATOM 948 CA MET A 64 -0.827 -5.542 3.379 1.00 0.62 C ATOM 949 C MET A 64 0.421 -5.313 2.592 1.00 0.58 C ATOM 950 O MET A 64 0.375 -5.218 1.380 1.00 0.71 O ATOM 951 CB MET A 64 -1.250 -7.006 3.268 1.00 0.74 C ATOM 952 CG MET A 64 -0.175 -7.966 3.736 1.00 0.74 C ATOM 953 SD MET A 64 -0.559 -9.692 3.380 1.00 0.93 S ATOM 954 CE MET A 64 -0.613 -9.675 1.591 1.00 1.65 C ATOM 0 H MET A 64 -2.176 -4.867 1.927 1.00 0.71 H new ATOM 0 HA MET A 64 -0.653 -5.320 4.432 1.00 0.62 H new ATOM 0 HB2 MET A 64 -2.153 -7.164 3.857 1.00 0.74 H new ATOM 0 HB3 MET A 64 -1.503 -7.229 2.231 1.00 0.74 H new ATOM 0 HG2 MET A 64 0.769 -7.705 3.258 1.00 0.74 H new ATOM 0 HG3 MET A 64 -0.033 -7.846 4.810 1.00 0.74 H new ATOM 0 HE1 MET A 64 -0.538 -10.695 1.215 1.00 1.65 H new ATOM 0 HE2 MET A 64 -1.553 -9.234 1.260 1.00 1.65 H new ATOM 0 HE3 MET A 64 0.219 -9.085 1.207 1.00 1.65 H new ATOM 964 N VAL A 65 1.532 -5.189 3.274 1.00 0.53 N ATOM 965 CA VAL A 65 2.790 -5.106 2.594 1.00 0.52 C ATOM 966 C VAL A 65 3.722 -6.154 3.134 1.00 0.54 C ATOM 967 O VAL A 65 4.059 -6.112 4.302 1.00 0.60 O ATOM 968 CB VAL A 65 3.416 -3.719 2.774 1.00 0.61 C ATOM 969 CG1 VAL A 65 4.005 -3.242 1.480 1.00 0.76 C ATOM 970 CG2 VAL A 65 2.386 -2.738 3.253 1.00 0.74 C ATOM 0 H VAL A 65 1.587 -5.144 4.292 1.00 0.53 H new ATOM 0 HA VAL A 65 2.622 -5.274 1.530 1.00 0.52 H new ATOM 0 HB VAL A 65 4.208 -3.794 3.520 1.00 0.61 H new ATOM 0 HG11 VAL A 65 4.446 -2.256 1.623 1.00 0.76 H new ATOM 0 HG12 VAL A 65 4.775 -3.940 1.152 1.00 0.76 H new ATOM 0 HG13 VAL A 65 3.222 -3.183 0.724 1.00 0.76 H new ATOM 0 HG21 VAL A 65 2.847 -1.758 3.376 1.00 0.74 H new ATOM 0 HG22 VAL A 65 1.580 -2.671 2.522 1.00 0.74 H new ATOM 0 HG23 VAL A 65 1.983 -3.072 4.209 1.00 0.74 H new ATOM 980 N GLY A 66 4.126 -7.081 2.288 1.00 0.58 N ATOM 981 CA GLY A 66 5.139 -8.054 2.666 1.00 0.69 C ATOM 982 C GLY A 66 4.878 -8.724 3.982 1.00 0.75 C ATOM 983 O GLY A 66 5.740 -8.733 4.857 1.00 1.10 O ATOM 0 H GLY A 66 3.772 -7.183 1.337 1.00 0.58 H new ATOM 0 HA2 GLY A 66 5.205 -8.815 1.889 1.00 0.69 H new ATOM 0 HA3 GLY A 66 6.108 -7.557 2.709 1.00 0.69 H new ATOM 987 N GLU A 67 3.680 -9.238 4.133 1.00 0.91 N ATOM 988 CA GLU A 67 3.269 -9.921 5.357 1.00 1.04 C ATOM 989 C GLU A 67 3.298 -8.990 6.575 1.00 1.02 C ATOM 990 O GLU A 67 2.963 -9.402 7.686 1.00 1.22 O ATOM 991 CB GLU A 67 4.176 -11.124 5.603 1.00 1.30 C ATOM 992 CG GLU A 67 4.140 -12.152 4.487 1.00 1.80 C ATOM 993 CD GLU A 67 2.835 -12.907 4.442 1.00 2.46 C ATOM 994 OE1 GLU A 67 1.860 -12.374 3.875 1.00 3.01 O ATOM 995 OE2 GLU A 67 2.776 -14.040 4.963 1.00 2.99 O ATOM 0 H GLU A 67 2.956 -9.199 3.416 1.00 0.91 H new ATOM 0 HA GLU A 67 2.239 -10.251 5.222 1.00 1.04 H new ATOM 0 HB2 GLU A 67 5.201 -10.775 5.731 1.00 1.30 H new ATOM 0 HB3 GLU A 67 3.883 -11.604 6.537 1.00 1.30 H new ATOM 0 HG2 GLU A 67 4.301 -11.653 3.532 1.00 1.80 H new ATOM 0 HG3 GLU A 67 4.960 -12.857 4.620 1.00 1.80 H new ATOM 1002 N LYS A 68 3.692 -7.735 6.368 1.00 0.86 N ATOM 1003 CA LYS A 68 3.799 -6.785 7.469 1.00 0.93 C ATOM 1004 C LYS A 68 2.418 -6.318 7.881 1.00 0.87 C ATOM 1005 O LYS A 68 2.125 -6.183 9.068 1.00 1.06 O ATOM 1006 CB LYS A 68 4.667 -5.575 7.084 1.00 0.94 C ATOM 1007 CG LYS A 68 6.098 -5.913 6.657 1.00 1.04 C ATOM 1008 CD LYS A 68 6.859 -6.653 7.753 1.00 1.33 C ATOM 1009 CE LYS A 68 6.939 -5.852 9.046 1.00 1.94 C ATOM 1010 NZ LYS A 68 7.624 -4.547 8.862 1.00 2.62 N ATOM 0 H LYS A 68 3.940 -7.356 5.454 1.00 0.86 H new ATOM 0 HA LYS A 68 4.279 -7.291 8.306 1.00 0.93 H new ATOM 0 HB2 LYS A 68 4.178 -5.041 6.270 1.00 0.94 H new ATOM 0 HB3 LYS A 68 4.709 -4.893 7.933 1.00 0.94 H new ATOM 0 HG2 LYS A 68 6.073 -6.525 5.756 1.00 1.04 H new ATOM 0 HG3 LYS A 68 6.628 -4.995 6.404 1.00 1.04 H new ATOM 0 HD2 LYS A 68 6.371 -7.608 7.950 1.00 1.33 H new ATOM 0 HD3 LYS A 68 7.867 -6.877 7.404 1.00 1.33 H new ATOM 0 HE2 LYS A 68 5.932 -5.680 9.427 1.00 1.94 H new ATOM 0 HE3 LYS A 68 7.469 -6.435 9.799 1.00 1.94 H new ATOM 0 HZ1 LYS A 68 8.101 -4.278 9.746 1.00 2.62 H new ATOM 0 HZ2 LYS A 68 8.327 -4.628 8.100 1.00 2.62 H new ATOM 0 HZ3 LYS A 68 6.924 -3.820 8.611 1.00 2.62 H new ATOM 1024 N VAL A 69 1.571 -6.128 6.884 1.00 0.69 N ATOM 1025 CA VAL A 69 0.193 -5.646 7.083 1.00 0.67 C ATOM 1026 C VAL A 69 0.146 -4.248 7.721 1.00 0.75 C ATOM 1027 O VAL A 69 0.529 -4.054 8.879 1.00 0.98 O ATOM 1028 CB VAL A 69 -0.646 -6.631 7.932 1.00 0.77 C ATOM 1029 CG1 VAL A 69 -2.039 -6.071 8.188 1.00 1.44 C ATOM 1030 CG2 VAL A 69 -0.741 -7.980 7.236 1.00 1.51 C ATOM 0 H VAL A 69 1.809 -6.301 5.907 1.00 0.69 H new ATOM 0 HA VAL A 69 -0.243 -5.581 6.086 1.00 0.67 H new ATOM 0 HB VAL A 69 -0.148 -6.765 8.892 1.00 0.77 H new ATOM 0 HG11 VAL A 69 -2.612 -6.780 8.786 1.00 1.44 H new ATOM 0 HG12 VAL A 69 -1.958 -5.125 8.724 1.00 1.44 H new ATOM 0 HG13 VAL A 69 -2.546 -5.907 7.237 1.00 1.44 H new ATOM 0 HG21 VAL A 69 -1.334 -8.663 7.845 1.00 1.51 H new ATOM 0 HG22 VAL A 69 -1.217 -7.855 6.263 1.00 1.51 H new ATOM 0 HG23 VAL A 69 0.260 -8.391 7.100 1.00 1.51 H new ATOM 1040 N TYR A 70 -0.340 -3.273 6.954 1.00 0.69 N ATOM 1041 CA TYR A 70 -0.434 -1.895 7.418 1.00 0.82 C ATOM 1042 C TYR A 70 -1.807 -1.287 7.150 1.00 0.90 C ATOM 1043 O TYR A 70 -2.756 -1.962 6.699 1.00 0.92 O ATOM 1044 CB TYR A 70 0.625 -1.038 6.744 1.00 0.80 C ATOM 1045 CG TYR A 70 2.018 -1.455 7.108 1.00 0.85 C ATOM 1046 CD1 TYR A 70 2.395 -1.511 8.420 1.00 1.34 C ATOM 1047 CD2 TYR A 70 2.959 -1.760 6.143 1.00 1.00 C ATOM 1048 CE1 TYR A 70 3.645 -1.863 8.793 1.00 1.43 C ATOM 1049 CE2 TYR A 70 4.239 -2.122 6.498 1.00 1.12 C ATOM 1050 CZ TYR A 70 4.583 -2.272 7.720 1.00 1.11 C ATOM 1051 OH TYR A 70 5.853 -2.541 8.211 1.00 1.28 O ATOM 0 H TYR A 70 -0.676 -3.417 6.002 1.00 0.69 H new ATOM 0 HA TYR A 70 -0.274 -1.914 8.496 1.00 0.82 H new ATOM 0 HB2 TYR A 70 0.502 -1.098 5.663 1.00 0.80 H new ATOM 0 HB3 TYR A 70 0.476 0.005 7.024 1.00 0.80 H new ATOM 0 HD1 TYR A 70 1.671 -1.266 9.183 1.00 1.34 H new ATOM 0 HD2 TYR A 70 2.687 -1.714 5.099 1.00 1.00 H new ATOM 0 HE1 TYR A 70 3.948 -1.847 9.829 1.00 1.43 H new ATOM 0 HE2 TYR A 70 4.973 -2.284 5.722 1.00 1.12 H new ATOM 0 HH TYR A 70 5.865 -2.401 9.181 1.00 1.28 H new ATOM 1061 N GLY A 71 -1.885 0.011 7.418 1.00 1.04 N ATOM 1062 CA GLY A 71 -3.093 0.767 7.185 1.00 1.17 C ATOM 1063 C GLY A 71 -2.793 2.052 6.444 1.00 1.20 C ATOM 1064 O GLY A 71 -3.514 3.042 6.573 1.00 1.49 O ATOM 0 H GLY A 71 -1.114 0.559 7.800 1.00 1.04 H new ATOM 0 HA2 GLY A 71 -3.797 0.166 6.609 1.00 1.17 H new ATOM 0 HA3 GLY A 71 -3.573 0.995 8.137 1.00 1.17 H new ATOM 1068 N ASN A 72 -1.703 2.037 5.683 1.00 1.02 N ATOM 1069 CA ASN A 72 -1.320 3.178 4.866 1.00 1.05 C ATOM 1070 C ASN A 72 -2.225 3.229 3.625 1.00 1.32 C ATOM 1071 O ASN A 72 -2.136 2.360 2.762 1.00 1.83 O ATOM 1072 CB ASN A 72 0.183 3.095 4.481 1.00 0.86 C ATOM 1073 CG ASN A 72 0.534 4.159 3.475 1.00 0.90 C ATOM 1074 OD1 ASN A 72 1.056 5.208 3.817 1.00 1.55 O ATOM 1075 ND2 ASN A 72 0.206 3.912 2.227 1.00 1.31 N ATOM 0 H ASN A 72 -1.068 1.242 5.617 1.00 1.02 H new ATOM 0 HA ASN A 72 -1.452 4.100 5.432 1.00 1.05 H new ATOM 0 HB2 ASN A 72 0.799 3.213 5.372 1.00 0.86 H new ATOM 0 HB3 ASN A 72 0.404 2.111 4.069 1.00 0.86 H new ATOM 0 HD21 ASN A 72 0.386 4.609 1.505 1.00 1.31 H new ATOM 0 HD22 ASN A 72 -0.229 3.023 1.980 1.00 1.31 H new ATOM 1082 N VAL A 73 -3.099 4.245 3.532 1.00 1.43 N ATOM 1083 CA VAL A 73 -4.212 4.192 2.571 1.00 1.78 C ATOM 1084 C VAL A 73 -4.452 5.458 1.736 1.00 1.54 C ATOM 1085 O VAL A 73 -3.840 5.627 0.687 1.00 2.08 O ATOM 1086 CB VAL A 73 -5.497 3.763 3.280 1.00 2.40 C ATOM 1087 CG1 VAL A 73 -5.436 2.271 3.489 1.00 2.93 C ATOM 1088 CG2 VAL A 73 -5.654 4.457 4.623 1.00 3.06 C ATOM 0 H VAL A 73 -3.059 5.094 4.096 1.00 1.43 H new ATOM 0 HA VAL A 73 -3.904 3.448 1.836 1.00 1.78 H new ATOM 0 HB VAL A 73 -6.353 4.041 2.665 1.00 2.40 H new ATOM 0 HG11 VAL A 73 -6.342 1.937 3.994 1.00 2.93 H new ATOM 0 HG12 VAL A 73 -5.353 1.771 2.524 1.00 2.93 H new ATOM 0 HG13 VAL A 73 -4.568 2.024 4.100 1.00 2.93 H new ATOM 0 HG21 VAL A 73 -6.578 4.127 5.097 1.00 3.06 H new ATOM 0 HG22 VAL A 73 -4.808 4.206 5.263 1.00 3.06 H new ATOM 0 HG23 VAL A 73 -5.688 5.536 4.473 1.00 3.06 H new ATOM 1098 N THR A 74 -5.383 6.307 2.143 1.00 1.27 N ATOM 1099 CA THR A 74 -5.679 7.517 1.369 1.00 1.39 C ATOM 1100 C THR A 74 -6.035 8.771 2.198 1.00 1.32 C ATOM 1101 O THR A 74 -5.571 9.853 1.845 1.00 1.60 O ATOM 1102 CB THR A 74 -6.785 7.275 0.312 1.00 1.90 C ATOM 1103 OG1 THR A 74 -7.022 8.472 -0.442 1.00 2.46 O ATOM 1104 CG2 THR A 74 -8.092 6.815 0.939 1.00 2.49 C ATOM 0 H THR A 74 -5.941 6.190 2.989 1.00 1.27 H new ATOM 0 HA THR A 74 -4.729 7.734 0.880 1.00 1.39 H new ATOM 0 HB THR A 74 -6.427 6.482 -0.344 1.00 1.90 H new ATOM 0 HG1 THR A 74 -6.760 8.328 -1.375 1.00 2.46 H new ATOM 0 HG21 THR A 74 -8.835 6.659 0.157 1.00 2.49 H new ATOM 0 HG22 THR A 74 -7.929 5.881 1.476 1.00 2.49 H new ATOM 0 HG23 THR A 74 -8.450 7.575 1.633 1.00 2.49 H new ATOM 1112 N PRO A 75 -6.845 8.687 3.293 1.00 1.58 N ATOM 1113 CA PRO A 75 -7.388 9.886 3.962 1.00 1.81 C ATOM 1114 C PRO A 75 -6.343 10.646 4.775 1.00 1.51 C ATOM 1115 O PRO A 75 -6.495 10.834 5.982 1.00 1.78 O ATOM 1116 CB PRO A 75 -8.480 9.335 4.894 1.00 2.39 C ATOM 1117 CG PRO A 75 -8.609 7.886 4.560 1.00 2.65 C ATOM 1118 CD PRO A 75 -7.293 7.470 3.982 1.00 2.23 C ATOM 0 HA PRO A 75 -7.754 10.605 3.229 1.00 1.81 H new ATOM 0 HB2 PRO A 75 -8.206 9.472 5.940 1.00 2.39 H new ATOM 0 HB3 PRO A 75 -9.425 9.857 4.741 1.00 2.39 H new ATOM 0 HG2 PRO A 75 -8.845 7.302 5.449 1.00 2.65 H new ATOM 0 HG3 PRO A 75 -9.417 7.722 3.847 1.00 2.65 H new ATOM 0 HD2 PRO A 75 -6.590 7.161 4.756 1.00 2.23 H new ATOM 0 HD3 PRO A 75 -7.400 6.631 3.294 1.00 2.23 H new ATOM 1126 N GLY A 76 -5.278 11.066 4.107 1.00 1.33 N ATOM 1127 CA GLY A 76 -4.207 11.783 4.764 1.00 1.40 C ATOM 1128 C GLY A 76 -3.359 10.884 5.635 1.00 1.19 C ATOM 1129 O GLY A 76 -2.281 11.278 6.075 1.00 1.24 O ATOM 0 H GLY A 76 -5.137 10.919 3.107 1.00 1.33 H new ATOM 0 HA2 GLY A 76 -3.576 12.256 4.012 1.00 1.40 H new ATOM 0 HA3 GLY A 76 -4.629 12.582 5.374 1.00 1.40 H new ATOM 1133 N GLN A 77 -3.798 9.638 5.790 1.00 1.05 N ATOM 1134 CA GLN A 77 -3.212 8.739 6.775 1.00 1.07 C ATOM 1135 C GLN A 77 -1.901 8.279 6.229 1.00 0.83 C ATOM 1136 O GLN A 77 -0.935 8.051 6.943 1.00 0.84 O ATOM 1137 CB GLN A 77 -4.092 7.507 7.029 1.00 1.23 C ATOM 1138 CG GLN A 77 -5.566 7.806 7.205 1.00 1.61 C ATOM 1139 CD GLN A 77 -6.285 6.727 7.988 1.00 1.73 C ATOM 1140 OE1 GLN A 77 -6.736 5.700 7.291 1.00 1.86 O flip ATOM 1141 NE2 GLN A 77 -6.407 6.801 9.210 1.00 1.87 N flip ATOM 0 H GLN A 77 -4.558 9.230 5.245 1.00 1.05 H new ATOM 0 HA GLN A 77 -3.107 9.271 7.720 1.00 1.07 H new ATOM 0 HB2 GLN A 77 -3.973 6.815 6.196 1.00 1.23 H new ATOM 0 HB3 GLN A 77 -3.730 6.997 7.922 1.00 1.23 H new ATOM 0 HG2 GLN A 77 -5.681 8.761 7.718 1.00 1.61 H new ATOM 0 HG3 GLN A 77 -6.032 7.912 6.225 1.00 1.61 H new ATOM 0 HE21 GLN A 77 -6.044 7.612 9.711 1.00 1.87 H new ATOM 0 HE22 GLN A 77 -6.871 6.051 9.723 1.00 1.87 H new ATOM 1150 N VAL A 78 -1.896 8.216 4.925 1.00 0.69 N ATOM 1151 CA VAL A 78 -0.804 7.718 4.166 1.00 0.59 C ATOM 1152 C VAL A 78 0.494 8.387 4.526 1.00 0.55 C ATOM 1153 O VAL A 78 1.458 7.703 4.766 1.00 0.52 O ATOM 1154 CB VAL A 78 -1.061 7.899 2.680 1.00 0.63 C ATOM 1155 CG1 VAL A 78 -1.587 6.625 2.080 1.00 0.92 C ATOM 1156 CG2 VAL A 78 -2.017 9.033 2.426 1.00 0.97 C ATOM 0 H VAL A 78 -2.682 8.522 4.352 1.00 0.69 H new ATOM 0 HA VAL A 78 -0.717 6.658 4.403 1.00 0.59 H new ATOM 0 HB VAL A 78 -0.113 8.147 2.203 1.00 0.63 H new ATOM 0 HG11 VAL A 78 -1.766 6.771 1.015 1.00 0.92 H new ATOM 0 HG12 VAL A 78 -0.856 5.828 2.219 1.00 0.92 H new ATOM 0 HG13 VAL A 78 -2.521 6.350 2.570 1.00 0.92 H new ATOM 0 HG21 VAL A 78 -2.181 9.137 1.353 1.00 0.97 H new ATOM 0 HG22 VAL A 78 -2.966 8.826 2.920 1.00 0.97 H new ATOM 0 HG23 VAL A 78 -1.597 9.958 2.821 1.00 0.97 H new ATOM 1166 N LYS A 79 0.514 9.714 4.630 1.00 0.66 N ATOM 1167 CA LYS A 79 1.780 10.420 4.781 1.00 0.76 C ATOM 1168 C LYS A 79 2.507 9.835 5.973 1.00 0.71 C ATOM 1169 O LYS A 79 3.671 9.442 5.910 1.00 0.69 O ATOM 1170 CB LYS A 79 1.538 11.919 4.995 1.00 1.01 C ATOM 1171 CG LYS A 79 0.744 12.576 3.876 1.00 1.56 C ATOM 1172 CD LYS A 79 0.467 14.043 4.166 1.00 1.70 C ATOM 1173 CE LYS A 79 -0.438 14.213 5.373 1.00 1.81 C ATOM 1174 NZ LYS A 79 -0.695 15.644 5.680 1.00 2.13 N ATOM 0 H LYS A 79 -0.314 10.310 4.613 1.00 0.66 H new ATOM 0 HA LYS A 79 2.379 10.303 3.878 1.00 0.76 H new ATOM 0 HB2 LYS A 79 1.008 12.062 5.937 1.00 1.01 H new ATOM 0 HB3 LYS A 79 2.500 12.423 5.091 1.00 1.01 H new ATOM 0 HG2 LYS A 79 1.295 12.488 2.940 1.00 1.56 H new ATOM 0 HG3 LYS A 79 -0.200 12.048 3.741 1.00 1.56 H new ATOM 0 HD2 LYS A 79 1.408 14.564 4.340 1.00 1.70 H new ATOM 0 HD3 LYS A 79 0.003 14.505 3.295 1.00 1.70 H new ATOM 0 HE2 LYS A 79 -1.385 13.706 5.190 1.00 1.81 H new ATOM 0 HE3 LYS A 79 0.018 13.733 6.239 1.00 1.81 H new ATOM 0 HZ1 LYS A 79 -1.317 15.715 6.511 1.00 2.13 H new ATOM 0 HZ2 LYS A 79 0.206 16.123 5.880 1.00 2.13 H new ATOM 0 HZ3 LYS A 79 -1.154 16.097 4.864 1.00 2.13 H new ATOM 1188 N LYS A 80 1.729 9.662 7.005 1.00 0.77 N ATOM 1189 CA LYS A 80 2.200 9.246 8.292 1.00 0.85 C ATOM 1190 C LYS A 80 2.401 7.760 8.318 1.00 0.77 C ATOM 1191 O LYS A 80 3.411 7.261 8.798 1.00 0.79 O ATOM 1192 CB LYS A 80 1.145 9.654 9.292 1.00 1.14 C ATOM 1193 CG LYS A 80 0.349 10.857 8.816 1.00 1.18 C ATOM 1194 CD LYS A 80 -1.129 10.557 8.656 1.00 1.40 C ATOM 1195 CE LYS A 80 -1.778 10.132 9.966 1.00 2.03 C ATOM 1196 NZ LYS A 80 -1.622 11.167 11.025 1.00 2.41 N ATOM 0 H LYS A 80 0.721 9.812 6.970 1.00 0.77 H new ATOM 0 HA LYS A 80 3.159 9.708 8.527 1.00 0.85 H new ATOM 0 HB2 LYS A 80 0.469 8.818 9.468 1.00 1.14 H new ATOM 0 HB3 LYS A 80 1.619 9.886 10.246 1.00 1.14 H new ATOM 0 HG2 LYS A 80 0.474 11.674 9.526 1.00 1.18 H new ATOM 0 HG3 LYS A 80 0.751 11.199 7.862 1.00 1.18 H new ATOM 0 HD2 LYS A 80 -1.637 11.441 8.272 1.00 1.40 H new ATOM 0 HD3 LYS A 80 -1.259 9.767 7.916 1.00 1.40 H new ATOM 0 HE2 LYS A 80 -2.838 9.939 9.800 1.00 2.03 H new ATOM 0 HE3 LYS A 80 -1.333 9.196 10.305 1.00 2.03 H new ATOM 0 HZ1 LYS A 80 -2.229 10.929 11.835 1.00 2.41 H new ATOM 0 HZ2 LYS A 80 -0.630 11.201 11.334 1.00 2.41 H new ATOM 0 HZ3 LYS A 80 -1.898 12.095 10.646 1.00 2.41 H new ATOM 1210 N ILE A 81 1.414 7.062 7.818 1.00 0.76 N ATOM 1211 CA ILE A 81 1.478 5.615 7.770 1.00 0.81 C ATOM 1212 C ILE A 81 2.537 5.164 6.756 1.00 0.70 C ATOM 1213 O ILE A 81 2.931 4.008 6.721 1.00 0.84 O ATOM 1214 CB ILE A 81 0.107 4.962 7.482 1.00 0.93 C ATOM 1215 CG1 ILE A 81 -0.974 5.545 8.400 1.00 1.08 C ATOM 1216 CG2 ILE A 81 0.194 3.456 7.704 1.00 1.07 C ATOM 1217 CD1 ILE A 81 -0.704 5.336 9.877 1.00 1.23 C ATOM 0 H ILE A 81 0.557 7.465 7.438 1.00 0.76 H new ATOM 0 HA ILE A 81 1.771 5.271 8.762 1.00 0.81 H new ATOM 0 HB ILE A 81 -0.159 5.168 6.445 1.00 0.93 H new ATOM 0 HG12 ILE A 81 -1.065 6.614 8.205 1.00 1.08 H new ATOM 0 HG13 ILE A 81 -1.933 5.092 8.148 1.00 1.08 H new ATOM 0 HG21 ILE A 81 -0.775 3.001 7.499 1.00 1.07 H new ATOM 0 HG22 ILE A 81 0.942 3.032 7.034 1.00 1.07 H new ATOM 0 HG23 ILE A 81 0.478 3.256 8.737 1.00 1.07 H new ATOM 0 HD11 ILE A 81 -1.513 5.776 10.461 1.00 1.23 H new ATOM 0 HD12 ILE A 81 -0.643 4.268 10.088 1.00 1.23 H new ATOM 0 HD13 ILE A 81 0.238 5.813 10.146 1.00 1.23 H new ATOM 1229 N LEU A 82 2.960 6.065 5.884 1.00 0.54 N ATOM 1230 CA LEU A 82 4.128 5.825 5.065 1.00 0.54 C ATOM 1231 C LEU A 82 5.357 5.638 5.947 1.00 0.59 C ATOM 1232 O LEU A 82 6.265 4.893 5.604 1.00 0.65 O ATOM 1233 CB LEU A 82 4.348 6.965 4.073 1.00 0.51 C ATOM 1234 CG LEU A 82 5.573 6.782 3.185 1.00 0.63 C ATOM 1235 CD1 LEU A 82 5.381 5.602 2.247 1.00 0.79 C ATOM 1236 CD2 LEU A 82 5.874 8.051 2.403 1.00 0.76 C ATOM 0 H LEU A 82 2.510 6.967 5.728 1.00 0.54 H new ATOM 0 HA LEU A 82 3.963 4.912 4.493 1.00 0.54 H new ATOM 0 HB2 LEU A 82 3.465 7.060 3.442 1.00 0.51 H new ATOM 0 HB3 LEU A 82 4.448 7.900 4.625 1.00 0.51 H new ATOM 0 HG LEU A 82 6.429 6.574 3.827 1.00 0.63 H new ATOM 0 HD11 LEU A 82 6.266 5.487 1.621 1.00 0.79 H new ATOM 0 HD12 LEU A 82 5.229 4.694 2.831 1.00 0.79 H new ATOM 0 HD13 LEU A 82 4.510 5.777 1.615 1.00 0.79 H new ATOM 0 HD21 LEU A 82 6.753 7.893 1.778 1.00 0.76 H new ATOM 0 HD22 LEU A 82 5.020 8.301 1.773 1.00 0.76 H new ATOM 0 HD23 LEU A 82 6.065 8.869 3.097 1.00 0.76 H new ATOM 1248 N ALA A 83 5.404 6.346 7.074 1.00 0.62 N ATOM 1249 CA ALA A 83 6.435 6.082 8.072 1.00 0.73 C ATOM 1250 C ALA A 83 6.290 4.654 8.590 1.00 0.74 C ATOM 1251 O ALA A 83 7.258 4.034 9.040 1.00 0.88 O ATOM 1252 CB ALA A 83 6.369 7.086 9.214 1.00 0.84 C ATOM 0 H ALA A 83 4.753 7.093 7.315 1.00 0.62 H new ATOM 0 HA ALA A 83 7.413 6.192 7.603 1.00 0.73 H new ATOM 0 HB1 ALA A 83 7.150 6.862 9.941 1.00 0.84 H new ATOM 0 HB2 ALA A 83 6.515 8.093 8.822 1.00 0.84 H new ATOM 0 HB3 ALA A 83 5.394 7.023 9.698 1.00 0.84 H new ATOM 1258 N GLU A 84 5.055 4.152 8.546 1.00 0.64 N ATOM 1259 CA GLU A 84 4.773 2.760 8.880 1.00 0.72 C ATOM 1260 C GLU A 84 5.298 1.848 7.798 1.00 0.72 C ATOM 1261 O GLU A 84 5.625 0.688 8.053 1.00 0.89 O ATOM 1262 CB GLU A 84 3.281 2.508 9.066 1.00 0.82 C ATOM 1263 CG GLU A 84 2.918 2.106 10.486 1.00 1.27 C ATOM 1264 CD GLU A 84 1.554 1.453 10.599 1.00 1.49 C ATOM 1265 OE1 GLU A 84 0.538 2.167 10.529 1.00 1.93 O ATOM 1266 OE2 GLU A 84 1.494 0.217 10.785 1.00 2.09 O ATOM 0 H GLU A 84 4.232 4.694 8.281 1.00 0.64 H new ATOM 0 HA GLU A 84 5.275 2.548 9.824 1.00 0.72 H new ATOM 0 HB2 GLU A 84 2.730 3.409 8.798 1.00 0.82 H new ATOM 0 HB3 GLU A 84 2.963 1.723 8.380 1.00 0.82 H new ATOM 0 HG2 GLU A 84 3.674 1.418 10.865 1.00 1.27 H new ATOM 0 HG3 GLU A 84 2.943 2.990 11.123 1.00 1.27 H new ATOM 1273 N TYR A 85 5.371 2.378 6.589 1.00 0.66 N ATOM 1274 CA TYR A 85 5.861 1.640 5.477 1.00 0.80 C ATOM 1275 C TYR A 85 7.381 1.559 5.517 1.00 1.09 C ATOM 1276 O TYR A 85 8.046 2.504 5.059 1.00 1.77 O ATOM 1277 CB TYR A 85 5.371 2.293 4.203 1.00 0.75 C ATOM 1278 CG TYR A 85 4.057 1.777 3.815 1.00 0.68 C ATOM 1279 CD1 TYR A 85 3.439 0.838 4.567 1.00 0.76 C ATOM 1280 CD2 TYR A 85 3.497 2.148 2.655 1.00 0.71 C ATOM 1281 CE1 TYR A 85 2.284 0.271 4.187 1.00 0.84 C ATOM 1282 CE2 TYR A 85 2.320 1.600 2.258 1.00 0.76 C ATOM 1283 CZ TYR A 85 1.709 0.646 3.027 1.00 0.80 C ATOM 1284 OH TYR A 85 0.527 0.074 2.638 1.00 0.96 O ATOM 1285 OXT TYR A 85 7.909 0.557 6.046 1.00 1.53 O ATOM 0 H TYR A 85 5.088 3.333 6.369 1.00 0.66 H new ATOM 0 HA TYR A 85 5.485 0.618 5.515 1.00 0.80 H new ATOM 0 HB2 TYR A 85 5.314 3.372 4.343 1.00 0.75 H new ATOM 0 HB3 TYR A 85 6.087 2.113 3.401 1.00 0.75 H new ATOM 0 HD1 TYR A 85 3.889 0.536 5.501 1.00 0.76 H new ATOM 0 HD2 TYR A 85 3.984 2.885 2.034 1.00 0.71 H new ATOM 0 HE1 TYR A 85 1.818 -0.481 4.806 1.00 0.84 H new ATOM 0 HE2 TYR A 85 1.864 1.918 1.332 1.00 0.76 H new ATOM 0 HH TYR A 85 -0.035 0.748 2.202 1.00 0.96 H new