USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 323 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Set 1.2: A 26 TYR OH : rot 120:sc= 0 USER MOD Single : A 5 THR OG1 : rot -35:sc= 0.292 USER MOD Single : A 9 ASN :FLIP amide:sc= -0.15 F(o=-3,f=-0.15) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -171:sc=-0.00593 (180deg=-0.0984) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 173:sc= 0.0752 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 162:sc= -0.123 (180deg=-0.601) USER MOD Single : A 39 MET CE :methyl -157:sc= -0.187 (180deg=-0.822) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 113:sc= 0.393 USER MOD Single : A 46 ASN : amide:sc= -0.91 K(o=-0.91,f=-7.9!) USER MOD Single : A 47 TYR OH : rot 160:sc= 0.633 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 64 N THR A 5 8.913 1.131 -1.531 1.00 0.00 N ATOM 65 CA THR A 5 8.101 0.083 -2.098 1.00 0.00 C ATOM 66 C THR A 5 8.876 -0.864 -3.000 1.00 0.00 C ATOM 67 O THR A 5 9.900 -0.518 -3.596 1.00 0.00 O ATOM 68 CB THR A 5 6.954 0.698 -2.896 1.00 0.00 C ATOM 69 OG1 THR A 5 7.437 1.701 -3.767 1.00 0.00 O ATOM 70 CG2 THR A 5 5.869 1.309 -2.043 1.00 0.00 C ATOM 0 HA THR A 5 7.728 -0.505 -1.259 1.00 0.00 H new ATOM 0 HB THR A 5 6.516 -0.134 -3.448 1.00 0.00 H new ATOM 0 HG1 THR A 5 8.185 2.171 -3.342 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.092 1.724 -2.685 1.00 0.00 H new ATOM 0 HG22 THR A 5 5.437 0.543 -1.399 1.00 0.00 H new ATOM 0 HG23 THR A 5 6.293 2.102 -1.428 1.00 0.00 H new ATOM 78 N VAL A 6 8.302 -2.039 -3.121 1.00 0.00 N ATOM 79 CA VAL A 6 8.769 -3.102 -3.960 1.00 0.00 C ATOM 80 C VAL A 6 7.543 -3.489 -4.752 1.00 0.00 C ATOM 81 O VAL A 6 6.468 -3.099 -4.363 1.00 0.00 O ATOM 82 CB VAL A 6 9.326 -4.282 -3.106 1.00 0.00 C ATOM 83 CG1 VAL A 6 8.898 -4.175 -1.648 1.00 0.00 C ATOM 84 CG2 VAL A 6 8.913 -5.644 -3.636 1.00 0.00 C ATOM 0 H VAL A 6 7.455 -2.284 -2.608 1.00 0.00 H new ATOM 0 HA VAL A 6 9.598 -2.814 -4.607 1.00 0.00 H new ATOM 0 HB VAL A 6 10.410 -4.199 -3.178 1.00 0.00 H new ATOM 0 HG11 VAL A 6 9.306 -5.015 -1.086 1.00 0.00 H new ATOM 0 HG12 VAL A 6 9.271 -3.242 -1.227 1.00 0.00 H new ATOM 0 HG13 VAL A 6 7.810 -4.191 -1.586 1.00 0.00 H new ATOM 0 HG21 VAL A 6 9.331 -6.424 -3.000 1.00 0.00 H new ATOM 0 HG22 VAL A 6 7.826 -5.720 -3.636 1.00 0.00 H new ATOM 0 HG23 VAL A 6 9.285 -5.767 -4.653 1.00 0.00 H new ATOM 94 N GLY A 7 7.646 -4.196 -5.848 1.00 0.00 N ATOM 95 CA GLY A 7 6.418 -4.510 -6.559 1.00 0.00 C ATOM 96 C GLY A 7 5.769 -3.257 -7.129 1.00 0.00 C ATOM 97 O GLY A 7 6.463 -2.324 -7.541 1.00 0.00 O ATOM 0 H GLY A 7 8.511 -4.551 -6.256 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.633 -5.210 -7.367 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.722 -5.007 -5.883 1.00 0.00 H new ATOM 101 N GLY A 8 4.435 -3.235 -7.082 1.00 0.00 N ATOM 102 CA GLY A 8 3.634 -2.089 -7.526 1.00 0.00 C ATOM 103 C GLY A 8 4.131 -1.357 -8.764 1.00 0.00 C ATOM 104 O GLY A 8 4.640 -1.966 -9.706 1.00 0.00 O ATOM 0 H GLY A 8 3.877 -4.014 -6.734 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.619 -2.436 -7.718 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.577 -1.374 -6.706 1.00 0.00 H new ATOM 108 N ASN A 9 3.955 -0.034 -8.751 1.00 0.00 N ATOM 109 CA ASN A 9 4.360 0.825 -9.867 1.00 0.00 C ATOM 110 C ASN A 9 4.752 2.217 -9.373 1.00 0.00 C ATOM 111 O ASN A 9 4.587 3.211 -10.083 1.00 0.00 O ATOM 112 CB ASN A 9 3.245 0.923 -10.933 1.00 0.00 C ATOM 113 CG ASN A 9 1.912 1.492 -10.451 1.00 0.00 C ATOM 114 OD1 ASN A 9 1.813 1.829 -9.184 1.00 0.00 O flip ATOM 115 ND2 ASN A 9 0.971 1.616 -11.230 1.00 0.00 N flip ATOM 0 H ASN A 9 3.531 0.470 -7.972 1.00 0.00 H new ATOM 0 HA ASN A 9 5.233 0.368 -10.333 1.00 0.00 H new ATOM 0 HB2 ASN A 9 3.607 1.542 -11.754 1.00 0.00 H new ATOM 0 HB3 ASN A 9 3.068 -0.073 -11.339 1.00 0.00 H new ATOM 0 HD21 ASN A 9 1.079 1.346 -12.208 1.00 0.00 H new ATOM 0 HD22 ASN A 9 0.081 1.990 -10.900 1.00 0.00 H new ATOM 147 N ALA A 13 8.938 4.488 -3.785 1.00 0.00 N ATOM 148 CA ALA A 13 8.233 5.506 -3.022 1.00 0.00 C ATOM 149 C ALA A 13 7.855 4.975 -1.649 1.00 0.00 C ATOM 150 O ALA A 13 7.628 3.784 -1.486 1.00 0.00 O ATOM 151 CB ALA A 13 6.986 5.961 -3.767 1.00 0.00 C ATOM 0 HA ALA A 13 8.897 6.361 -2.896 1.00 0.00 H new ATOM 0 HB1 ALA A 13 6.470 6.723 -3.182 1.00 0.00 H new ATOM 0 HB2 ALA A 13 7.271 6.377 -4.733 1.00 0.00 H new ATOM 0 HB3 ALA A 13 6.322 5.110 -3.920 1.00 0.00 H new ATOM 157 N PRO A 14 7.778 5.841 -0.634 1.00 0.00 N ATOM 158 CA PRO A 14 7.415 5.416 0.711 1.00 0.00 C ATOM 159 C PRO A 14 5.902 5.264 0.881 1.00 0.00 C ATOM 160 O PRO A 14 5.139 6.179 0.560 1.00 0.00 O ATOM 161 CB PRO A 14 7.952 6.541 1.596 1.00 0.00 C ATOM 162 CG PRO A 14 7.972 7.761 0.726 1.00 0.00 C ATOM 163 CD PRO A 14 8.030 7.292 -0.711 1.00 0.00 C ATOM 0 HA PRO A 14 7.825 4.436 0.957 1.00 0.00 H new ATOM 0 HB2 PRO A 14 7.316 6.692 2.468 1.00 0.00 H new ATOM 0 HB3 PRO A 14 8.950 6.307 1.966 1.00 0.00 H new ATOM 0 HG2 PRO A 14 7.083 8.368 0.896 1.00 0.00 H new ATOM 0 HG3 PRO A 14 8.834 8.386 0.961 1.00 0.00 H new ATOM 0 HD2 PRO A 14 7.280 7.793 -1.323 1.00 0.00 H new ATOM 0 HD3 PRO A 14 9.001 7.503 -1.159 1.00 0.00 H new ATOM 171 N CYS A 15 5.474 4.108 1.380 1.00 0.00 N ATOM 172 CA CYS A 15 4.051 3.848 1.592 1.00 0.00 C ATOM 173 C CYS A 15 3.481 4.834 2.613 1.00 0.00 C ATOM 174 O CYS A 15 4.025 4.987 3.710 1.00 0.00 O ATOM 175 CB CYS A 15 3.827 2.407 2.067 1.00 0.00 C ATOM 176 SG CYS A 15 4.241 1.154 0.812 1.00 0.00 S ATOM 0 H CYS A 15 6.088 3.338 1.645 1.00 0.00 H new ATOM 0 HA CYS A 15 3.532 3.982 0.643 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.429 2.229 2.958 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.783 2.287 2.358 1.00 0.00 H new ATOM 181 N VAL A 16 2.405 5.516 2.240 1.00 0.00 N ATOM 182 CA VAL A 16 1.778 6.508 3.109 1.00 0.00 C ATOM 183 C VAL A 16 0.674 5.902 3.967 1.00 0.00 C ATOM 184 O VAL A 16 -0.281 5.323 3.449 1.00 0.00 O ATOM 185 CB VAL A 16 1.186 7.670 2.281 1.00 0.00 C ATOM 186 CG1 VAL A 16 0.543 8.722 3.173 1.00 0.00 C ATOM 187 CG2 VAL A 16 2.257 8.303 1.419 1.00 0.00 C ATOM 0 H VAL A 16 1.945 5.400 1.337 1.00 0.00 H new ATOM 0 HA VAL A 16 2.562 6.884 3.766 1.00 0.00 H new ATOM 0 HB VAL A 16 0.409 7.255 1.639 1.00 0.00 H new ATOM 0 HG11 VAL A 16 0.138 9.524 2.556 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -0.261 8.267 3.751 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.292 9.130 3.852 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.824 9.120 0.842 1.00 0.00 H new ATOM 0 HG22 VAL A 16 3.054 8.690 2.054 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.666 7.555 0.739 1.00 0.00 H new ATOM 197 N PHE A 17 0.803 6.057 5.279 1.00 0.00 N ATOM 198 CA PHE A 17 -0.182 5.553 6.210 1.00 0.00 C ATOM 199 C PHE A 17 -0.787 6.700 7.004 1.00 0.00 C ATOM 200 O PHE A 17 -0.082 7.630 7.393 1.00 0.00 O ATOM 201 CB PHE A 17 0.451 4.564 7.175 1.00 0.00 C ATOM 202 CG PHE A 17 0.982 3.328 6.526 1.00 0.00 C ATOM 203 CD1 PHE A 17 0.146 2.449 5.866 1.00 0.00 C ATOM 204 CD2 PHE A 17 2.325 3.053 6.588 1.00 0.00 C ATOM 205 CE1 PHE A 17 0.655 1.309 5.273 1.00 0.00 C ATOM 206 CE2 PHE A 17 2.847 1.919 5.999 1.00 0.00 C ATOM 207 CZ PHE A 17 2.014 1.038 5.339 1.00 0.00 C ATOM 0 H PHE A 17 1.590 6.533 5.719 1.00 0.00 H new ATOM 0 HA PHE A 17 -0.961 5.049 5.638 1.00 0.00 H new ATOM 0 HB2 PHE A 17 1.264 5.060 7.705 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.289 4.279 7.923 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -0.913 2.654 5.813 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.984 3.734 7.106 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.006 0.628 4.758 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.907 1.721 6.055 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.416 0.147 4.879 1.00 0.00 H new ATOM 217 N PRO A 18 -2.099 6.649 7.265 1.00 0.00 N ATOM 218 CA PRO A 18 -2.969 5.566 6.822 1.00 0.00 C ATOM 219 C PRO A 18 -3.461 5.770 5.394 1.00 0.00 C ATOM 220 O PRO A 18 -3.919 6.859 5.037 1.00 0.00 O ATOM 221 CB PRO A 18 -4.156 5.633 7.802 1.00 0.00 C ATOM 222 CG PRO A 18 -3.897 6.815 8.695 1.00 0.00 C ATOM 223 CD PRO A 18 -2.851 7.650 8.012 1.00 0.00 C ATOM 0 HA PRO A 18 -2.451 4.607 6.819 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -5.098 5.750 7.265 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -4.232 4.715 8.384 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -4.810 7.390 8.851 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -3.553 6.490 9.677 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -3.293 8.400 7.357 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -2.223 8.181 8.727 1.00 0.00 H new ATOM 231 N PHE A 19 -3.401 4.721 4.583 1.00 0.00 N ATOM 232 CA PHE A 19 -3.885 4.823 3.218 1.00 0.00 C ATOM 233 C PHE A 19 -5.215 4.110 3.106 1.00 0.00 C ATOM 234 O PHE A 19 -5.351 2.966 3.510 1.00 0.00 O ATOM 235 CB PHE A 19 -2.893 4.267 2.189 1.00 0.00 C ATOM 236 CG PHE A 19 -2.690 2.771 2.222 1.00 0.00 C ATOM 237 CD1 PHE A 19 -1.898 2.179 3.188 1.00 0.00 C ATOM 238 CD2 PHE A 19 -3.290 1.960 1.268 1.00 0.00 C ATOM 239 CE1 PHE A 19 -1.706 0.808 3.203 1.00 0.00 C ATOM 240 CE2 PHE A 19 -3.102 0.592 1.280 1.00 0.00 C ATOM 241 CZ PHE A 19 -2.307 0.015 2.250 1.00 0.00 C ATOM 0 H PHE A 19 -3.029 3.807 4.843 1.00 0.00 H new ATOM 0 HA PHE A 19 -4.004 5.882 2.989 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.235 4.548 1.193 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -1.928 4.750 2.343 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -1.424 2.793 3.939 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -3.912 2.405 0.506 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.084 0.359 3.963 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.576 -0.026 0.532 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.157 -1.054 2.262 1.00 0.00 H new ATOM 251 N THR A 20 -6.199 4.790 2.577 1.00 0.00 N ATOM 252 CA THR A 20 -7.516 4.197 2.451 1.00 0.00 C ATOM 253 C THR A 20 -7.655 3.472 1.124 1.00 0.00 C ATOM 254 O THR A 20 -7.478 4.059 0.054 1.00 0.00 O ATOM 255 CB THR A 20 -8.586 5.283 2.593 1.00 0.00 C ATOM 256 OG1 THR A 20 -8.351 6.072 3.749 1.00 0.00 O ATOM 257 CG2 THR A 20 -9.991 4.742 2.698 1.00 0.00 C ATOM 0 H THR A 20 -6.121 5.745 2.228 1.00 0.00 H new ATOM 0 HA THR A 20 -7.651 3.463 3.246 1.00 0.00 H new ATOM 0 HB THR A 20 -8.509 5.873 1.680 1.00 0.00 H new ATOM 0 HG1 THR A 20 -9.044 6.761 3.821 1.00 0.00 H new ATOM 0 HG21 THR A 20 -10.693 5.570 2.796 1.00 0.00 H new ATOM 0 HG22 THR A 20 -10.228 4.169 1.802 1.00 0.00 H new ATOM 0 HG23 THR A 20 -10.068 4.096 3.572 1.00 0.00 H new ATOM 265 N PHE A 21 -7.985 2.193 1.207 1.00 0.00 N ATOM 266 CA PHE A 21 -8.175 1.380 0.030 1.00 0.00 C ATOM 267 C PHE A 21 -9.593 0.906 -0.023 1.00 0.00 C ATOM 268 O PHE A 21 -10.086 0.318 0.936 1.00 0.00 O ATOM 269 CB PHE A 21 -7.274 0.158 0.036 1.00 0.00 C ATOM 270 CG PHE A 21 -7.311 -0.647 -1.246 1.00 0.00 C ATOM 271 CD1 PHE A 21 -6.544 -0.272 -2.331 1.00 0.00 C ATOM 272 CD2 PHE A 21 -8.083 -1.798 -1.353 1.00 0.00 C ATOM 273 CE1 PHE A 21 -6.542 -1.017 -3.494 1.00 0.00 C ATOM 274 CE2 PHE A 21 -8.073 -2.550 -2.513 1.00 0.00 C ATOM 275 CZ PHE A 21 -7.299 -2.162 -3.582 1.00 0.00 C ATOM 0 H PHE A 21 -8.126 1.698 2.088 1.00 0.00 H new ATOM 0 HA PHE A 21 -7.929 1.996 -0.835 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.249 0.478 0.222 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -7.562 -0.488 0.866 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -5.936 0.618 -2.269 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -8.697 -2.108 -0.521 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -5.945 -0.700 -4.336 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -8.674 -3.444 -2.580 1.00 0.00 H new ATOM 0 HZ PHE A 21 -7.286 -2.753 -4.486 1.00 0.00 H new ATOM 285 N LEU A 22 -10.189 1.079 -1.183 1.00 0.00 N ATOM 286 CA LEU A 22 -11.509 0.625 -1.480 1.00 0.00 C ATOM 287 C LEU A 22 -12.466 0.720 -0.299 1.00 0.00 C ATOM 288 O LEU A 22 -13.244 -0.196 -0.020 1.00 0.00 O ATOM 289 CB LEU A 22 -11.322 -0.770 -1.997 1.00 0.00 C ATOM 290 CG LEU A 22 -10.879 -0.835 -3.451 1.00 0.00 C ATOM 291 CD1 LEU A 22 -12.002 -0.430 -4.326 1.00 0.00 C ATOM 292 CD2 LEU A 22 -9.699 0.064 -3.745 1.00 0.00 C ATOM 0 H LEU A 22 -9.743 1.558 -1.965 1.00 0.00 H new ATOM 0 HA LEU A 22 -11.996 1.261 -2.219 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -10.583 -1.280 -1.379 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -12.259 -1.316 -1.888 1.00 0.00 H new ATOM 0 HG LEU A 22 -10.574 -1.864 -3.643 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -11.686 -0.476 -5.368 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -12.845 -1.104 -4.172 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -12.303 0.589 -4.083 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -9.428 -0.024 -4.797 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -9.965 1.098 -3.524 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -8.852 -0.233 -3.126 1.00 0.00 H new ATOM 304 N GLY A 23 -12.418 1.866 0.353 1.00 0.00 N ATOM 305 CA GLY A 23 -13.300 2.134 1.475 1.00 0.00 C ATOM 306 C GLY A 23 -12.710 1.885 2.860 1.00 0.00 C ATOM 307 O GLY A 23 -13.296 2.328 3.846 1.00 0.00 O ATOM 0 H GLY A 23 -11.778 2.627 0.126 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -13.621 3.174 1.420 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -14.193 1.519 1.366 1.00 0.00 H new ATOM 311 N ASN A 24 -11.593 1.169 2.986 1.00 0.00 N ATOM 312 CA ASN A 24 -11.043 0.897 4.306 1.00 0.00 C ATOM 313 C ASN A 24 -9.722 1.622 4.535 1.00 0.00 C ATOM 314 O ASN A 24 -8.849 1.624 3.674 1.00 0.00 O ATOM 315 CB ASN A 24 -10.837 -0.600 4.469 1.00 0.00 C ATOM 316 CG ASN A 24 -12.104 -1.386 4.237 1.00 0.00 C ATOM 317 OD1 ASN A 24 -13.057 -1.303 5.013 1.00 0.00 O ATOM 318 ND2 ASN A 24 -12.128 -2.145 3.153 1.00 0.00 N ATOM 0 H ASN A 24 -11.064 0.776 2.207 1.00 0.00 H new ATOM 0 HA ASN A 24 -11.754 1.264 5.046 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -10.071 -0.936 3.770 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -10.465 -0.805 5.473 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -12.960 -2.692 2.932 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -11.315 -2.183 2.539 1.00 0.00 H new ATOM 325 N LYS A 25 -9.580 2.230 5.709 1.00 0.00 N ATOM 326 CA LYS A 25 -8.379 2.946 6.073 1.00 0.00 C ATOM 327 C LYS A 25 -7.299 1.956 6.505 1.00 0.00 C ATOM 328 O LYS A 25 -7.517 1.167 7.429 1.00 0.00 O ATOM 329 CB LYS A 25 -8.723 3.888 7.215 1.00 0.00 C ATOM 330 CG LYS A 25 -10.056 4.602 7.037 1.00 0.00 C ATOM 331 CD LYS A 25 -10.471 5.333 8.302 1.00 0.00 C ATOM 332 CE LYS A 25 -11.854 5.947 8.162 1.00 0.00 C ATOM 333 NZ LYS A 25 -11.909 6.960 7.069 1.00 0.00 N ATOM 0 H LYS A 25 -10.301 2.235 6.431 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.999 3.514 5.224 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.745 3.323 8.147 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.932 4.632 7.312 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.982 5.312 6.213 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -10.824 3.878 6.766 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -10.463 4.640 9.143 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.746 6.115 8.526 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -12.581 5.160 7.963 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -12.140 6.415 9.104 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -12.819 7.461 7.106 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -11.133 7.642 7.189 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -11.813 6.484 6.149 1.00 0.00 H new ATOM 347 N TYR A 26 -6.154 1.968 5.831 1.00 0.00 N ATOM 348 CA TYR A 26 -5.083 1.039 6.142 1.00 0.00 C ATOM 349 C TYR A 26 -3.915 1.738 6.801 1.00 0.00 C ATOM 350 O TYR A 26 -3.227 2.553 6.194 1.00 0.00 O ATOM 351 CB TYR A 26 -4.614 0.347 4.872 1.00 0.00 C ATOM 352 CG TYR A 26 -5.684 -0.461 4.184 1.00 0.00 C ATOM 353 CD1 TYR A 26 -6.877 -0.764 4.816 1.00 0.00 C ATOM 354 CD2 TYR A 26 -5.488 -0.936 2.904 1.00 0.00 C ATOM 355 CE1 TYR A 26 -7.844 -1.507 4.186 1.00 0.00 C ATOM 356 CE2 TYR A 26 -6.445 -1.687 2.270 1.00 0.00 C ATOM 357 CZ TYR A 26 -7.623 -1.972 2.912 1.00 0.00 C ATOM 358 OH TYR A 26 -8.582 -2.731 2.286 1.00 0.00 O ATOM 0 H TYR A 26 -5.947 2.612 5.067 1.00 0.00 H new ATOM 0 HA TYR A 26 -5.474 0.301 6.842 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.238 1.099 4.178 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -3.778 -0.309 5.115 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -7.050 -0.410 5.822 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -4.564 -0.713 2.391 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -8.774 -1.725 4.689 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -6.271 -2.053 1.269 1.00 0.00 H new ATOM 0 HH TYR A 26 -8.871 -2.281 1.465 1.00 0.00 H new ATOM 368 N GLU A 27 -3.697 1.390 8.041 1.00 0.00 N ATOM 369 CA GLU A 27 -2.616 1.948 8.823 1.00 0.00 C ATOM 370 C GLU A 27 -1.360 1.108 8.669 1.00 0.00 C ATOM 371 O GLU A 27 -0.252 1.556 8.959 1.00 0.00 O ATOM 372 CB GLU A 27 -3.045 2.021 10.279 1.00 0.00 C ATOM 373 CG GLU A 27 -4.272 2.889 10.511 1.00 0.00 C ATOM 374 CD GLU A 27 -4.724 2.874 11.949 1.00 0.00 C ATOM 375 OE1 GLU A 27 -5.106 1.796 12.440 1.00 0.00 O ATOM 376 OE2 GLU A 27 -4.695 3.941 12.590 1.00 0.00 O ATOM 0 H GLU A 27 -4.265 0.708 8.544 1.00 0.00 H new ATOM 0 HA GLU A 27 -2.387 2.952 8.467 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -3.250 1.013 10.639 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -2.218 2.410 10.873 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -4.050 3.914 10.214 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -5.085 2.541 9.874 1.00 0.00 H new ATOM 383 N SER A 28 -1.547 -0.105 8.190 1.00 0.00 N ATOM 384 CA SER A 28 -0.456 -1.017 7.959 1.00 0.00 C ATOM 385 C SER A 28 -0.549 -1.528 6.533 1.00 0.00 C ATOM 386 O SER A 28 -1.409 -1.080 5.771 1.00 0.00 O ATOM 387 CB SER A 28 -0.536 -2.171 8.950 1.00 0.00 C ATOM 388 OG SER A 28 -1.872 -2.633 9.085 1.00 0.00 O ATOM 0 H SER A 28 -2.464 -0.483 7.951 1.00 0.00 H new ATOM 0 HA SER A 28 0.499 -0.511 8.100 1.00 0.00 H new ATOM 0 HB2 SER A 28 0.103 -2.988 8.615 1.00 0.00 H new ATOM 0 HB3 SER A 28 -0.159 -1.849 9.921 1.00 0.00 H new ATOM 0 HG SER A 28 -1.899 -3.375 9.725 1.00 0.00 H new ATOM 394 N CYS A 29 0.302 -2.466 6.157 1.00 0.00 N ATOM 395 CA CYS A 29 0.235 -3.002 4.816 1.00 0.00 C ATOM 396 C CYS A 29 -1.039 -3.815 4.644 1.00 0.00 C ATOM 397 O CYS A 29 -1.756 -4.087 5.607 1.00 0.00 O ATOM 398 CB CYS A 29 1.463 -3.847 4.503 1.00 0.00 C ATOM 399 SG CYS A 29 3.022 -2.899 4.522 1.00 0.00 S ATOM 0 H CYS A 29 1.031 -2.863 6.749 1.00 0.00 H new ATOM 0 HA CYS A 29 0.218 -2.171 4.111 1.00 0.00 H new ATOM 0 HB2 CYS A 29 1.531 -4.658 5.228 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.338 -4.306 3.522 1.00 0.00 H new ATOM 404 N THR A 30 -1.333 -4.181 3.420 1.00 0.00 N ATOM 405 CA THR A 30 -2.533 -4.938 3.126 1.00 0.00 C ATOM 406 C THR A 30 -2.280 -5.892 1.973 1.00 0.00 C ATOM 407 O THR A 30 -1.240 -5.843 1.331 1.00 0.00 O ATOM 408 CB THR A 30 -3.682 -3.986 2.745 1.00 0.00 C ATOM 409 OG1 THR A 30 -4.891 -4.701 2.566 1.00 0.00 O ATOM 410 CG2 THR A 30 -3.409 -3.227 1.464 1.00 0.00 C ATOM 0 H THR A 30 -0.757 -3.967 2.606 1.00 0.00 H new ATOM 0 HA THR A 30 -2.808 -5.504 4.016 1.00 0.00 H new ATOM 0 HB THR A 30 -3.765 -3.279 3.570 1.00 0.00 H new ATOM 0 HG1 THR A 30 -5.629 -4.069 2.441 1.00 0.00 H new ATOM 0 HG21 THR A 30 -4.251 -2.571 1.243 1.00 0.00 H new ATOM 0 HG22 THR A 30 -2.505 -2.630 1.581 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.274 -3.933 0.644 1.00 0.00 H new ATOM 418 N SER A 31 -3.259 -6.717 1.697 1.00 0.00 N ATOM 419 CA SER A 31 -3.197 -7.653 0.601 1.00 0.00 C ATOM 420 C SER A 31 -4.477 -7.501 -0.218 1.00 0.00 C ATOM 421 O SER A 31 -4.905 -8.405 -0.935 1.00 0.00 O ATOM 422 CB SER A 31 -3.015 -9.072 1.141 1.00 0.00 C ATOM 423 OG SER A 31 -3.941 -9.343 2.179 1.00 0.00 O ATOM 0 H SER A 31 -4.128 -6.759 2.230 1.00 0.00 H new ATOM 0 HA SER A 31 -2.343 -7.452 -0.045 1.00 0.00 H new ATOM 0 HB2 SER A 31 -3.148 -9.792 0.333 1.00 0.00 H new ATOM 0 HB3 SER A 31 -1.998 -9.195 1.514 1.00 0.00 H new ATOM 0 HG SER A 31 -3.806 -10.257 2.507 1.00 0.00 H new ATOM 429 N ALA A 32 -5.074 -6.319 -0.067 1.00 0.00 N ATOM 430 CA ALA A 32 -6.314 -5.947 -0.732 1.00 0.00 C ATOM 431 C ALA A 32 -6.131 -5.779 -2.230 1.00 0.00 C ATOM 432 O ALA A 32 -5.170 -5.167 -2.685 1.00 0.00 O ATOM 433 CB ALA A 32 -6.840 -4.653 -0.111 1.00 0.00 C ATOM 0 H ALA A 32 -4.700 -5.583 0.532 1.00 0.00 H new ATOM 0 HA ALA A 32 -7.035 -6.752 -0.590 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -7.769 -4.365 -0.602 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -7.024 -4.808 0.952 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -6.102 -3.861 -0.239 1.00 0.00 H new ATOM 439 N GLY A 33 -7.072 -6.325 -2.986 1.00 0.00 N ATOM 440 CA GLY A 33 -7.015 -6.225 -4.426 1.00 0.00 C ATOM 441 C GLY A 33 -6.031 -7.192 -5.047 1.00 0.00 C ATOM 442 O GLY A 33 -5.779 -7.131 -6.250 1.00 0.00 O ATOM 0 H GLY A 33 -7.876 -6.837 -2.624 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -8.007 -6.411 -4.837 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -6.740 -5.207 -4.703 1.00 0.00 H new ATOM 446 N ARG A 34 -5.458 -8.080 -4.242 1.00 0.00 N ATOM 447 CA ARG A 34 -4.497 -9.037 -4.760 1.00 0.00 C ATOM 448 C ARG A 34 -5.080 -10.436 -4.814 1.00 0.00 C ATOM 449 O ARG A 34 -5.929 -10.801 -4.002 1.00 0.00 O ATOM 450 CB ARG A 34 -3.232 -9.037 -3.916 1.00 0.00 C ATOM 451 CG ARG A 34 -2.575 -7.671 -3.824 1.00 0.00 C ATOM 452 CD ARG A 34 -1.062 -7.788 -3.872 1.00 0.00 C ATOM 453 NE ARG A 34 -0.621 -8.662 -4.963 1.00 0.00 N ATOM 454 CZ ARG A 34 -0.673 -8.336 -6.258 1.00 0.00 C ATOM 455 NH1 ARG A 34 -1.084 -7.133 -6.635 1.00 0.00 N ATOM 456 NH2 ARG A 34 -0.311 -9.218 -7.176 1.00 0.00 N ATOM 0 H ARG A 34 -5.641 -8.155 -3.241 1.00 0.00 H new ATOM 0 HA ARG A 34 -4.248 -8.732 -5.776 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -3.473 -9.386 -2.912 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.521 -9.747 -4.338 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -2.920 -7.042 -4.644 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -2.876 -7.181 -2.898 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -0.624 -6.798 -3.999 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -0.697 -8.179 -2.922 1.00 0.00 H new ATOM 0 HE ARG A 34 -0.250 -9.580 -4.718 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -1.364 -6.447 -5.934 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -1.120 -6.894 -7.626 1.00 0.00 H new ATOM 0 HH21 ARG A 34 0.007 -10.145 -6.895 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -0.350 -8.970 -8.165 1.00 0.00 H new ATOM 500 N LYS A 38 1.128 -11.369 -1.976 1.00 0.00 N ATOM 501 CA LYS A 38 2.177 -10.400 -1.711 1.00 0.00 C ATOM 502 C LYS A 38 1.558 -9.143 -1.120 1.00 0.00 C ATOM 503 O LYS A 38 0.930 -8.372 -1.837 1.00 0.00 O ATOM 504 CB LYS A 38 2.897 -10.023 -3.000 1.00 0.00 C ATOM 505 CG LYS A 38 2.920 -11.115 -4.057 1.00 0.00 C ATOM 506 CD LYS A 38 3.697 -12.342 -3.603 1.00 0.00 C ATOM 507 CE LYS A 38 3.814 -13.373 -4.718 1.00 0.00 C ATOM 508 NZ LYS A 38 4.377 -12.778 -5.957 1.00 0.00 N ATOM 0 HA LYS A 38 2.891 -10.842 -1.016 1.00 0.00 H new ATOM 0 HB2 LYS A 38 2.420 -9.138 -3.421 1.00 0.00 H new ATOM 0 HB3 LYS A 38 3.924 -9.747 -2.759 1.00 0.00 H new ATOM 0 HG2 LYS A 38 1.897 -11.404 -4.299 1.00 0.00 H new ATOM 0 HG3 LYS A 38 3.366 -10.723 -4.971 1.00 0.00 H new ATOM 0 HD2 LYS A 38 4.693 -12.043 -3.277 1.00 0.00 H new ATOM 0 HD3 LYS A 38 3.201 -12.790 -2.742 1.00 0.00 H new ATOM 0 HE2 LYS A 38 4.448 -14.196 -4.388 1.00 0.00 H new ATOM 0 HE3 LYS A 38 2.831 -13.794 -4.930 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 4.725 -13.536 -6.579 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 3.637 -12.238 -6.450 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 5.163 -12.143 -5.711 1.00 0.00 H new ATOM 522 N MET A 39 1.716 -8.933 0.177 1.00 0.00 N ATOM 523 CA MET A 39 1.146 -7.759 0.806 1.00 0.00 C ATOM 524 C MET A 39 1.823 -6.505 0.267 1.00 0.00 C ATOM 525 O MET A 39 3.017 -6.515 -0.030 1.00 0.00 O ATOM 526 CB MET A 39 1.279 -7.836 2.325 1.00 0.00 C ATOM 527 CG MET A 39 0.804 -9.156 2.918 1.00 0.00 C ATOM 528 SD MET A 39 1.090 -9.266 4.697 1.00 0.00 S ATOM 529 CE MET A 39 2.875 -9.135 4.777 1.00 0.00 C ATOM 0 H MET A 39 2.228 -9.553 0.805 1.00 0.00 H new ATOM 0 HA MET A 39 0.083 -7.716 0.568 1.00 0.00 H new ATOM 0 HB2 MET A 39 2.323 -7.681 2.597 1.00 0.00 H new ATOM 0 HB3 MET A 39 0.709 -7.022 2.772 1.00 0.00 H new ATOM 0 HG2 MET A 39 -0.261 -9.277 2.717 1.00 0.00 H new ATOM 0 HG3 MET A 39 1.318 -9.979 2.420 1.00 0.00 H new ATOM 0 HE1 MET A 39 3.231 -9.580 5.706 1.00 0.00 H new ATOM 0 HE2 MET A 39 3.317 -9.660 3.930 1.00 0.00 H new ATOM 0 HE3 MET A 39 3.165 -8.085 4.744 1.00 0.00 H new ATOM 539 N TRP A 40 1.048 -5.445 0.127 1.00 0.00 N ATOM 540 CA TRP A 40 1.535 -4.178 -0.398 1.00 0.00 C ATOM 541 C TRP A 40 1.058 -3.018 0.480 1.00 0.00 C ATOM 542 O TRP A 40 0.510 -3.226 1.562 1.00 0.00 O ATOM 543 CB TRP A 40 1.008 -3.980 -1.828 1.00 0.00 C ATOM 544 CG TRP A 40 -0.491 -3.980 -1.882 1.00 0.00 C ATOM 545 CD1 TRP A 40 -1.325 -5.048 -1.734 1.00 0.00 C ATOM 546 CD2 TRP A 40 -1.332 -2.842 -2.050 1.00 0.00 C ATOM 547 NE1 TRP A 40 -2.631 -4.636 -1.794 1.00 0.00 N ATOM 548 CE2 TRP A 40 -2.660 -3.288 -1.989 1.00 0.00 C ATOM 549 CE3 TRP A 40 -1.090 -1.490 -2.246 1.00 0.00 C ATOM 550 CZ2 TRP A 40 -3.738 -2.424 -2.108 1.00 0.00 C ATOM 551 CZ3 TRP A 40 -2.156 -0.633 -2.366 1.00 0.00 C ATOM 552 CH2 TRP A 40 -3.467 -1.100 -2.293 1.00 0.00 C ATOM 0 H TRP A 40 0.059 -5.437 0.375 1.00 0.00 H new ATOM 0 HA TRP A 40 2.625 -4.196 -0.402 1.00 0.00 H new ATOM 0 HB2 TRP A 40 1.385 -3.037 -2.225 1.00 0.00 H new ATOM 0 HB3 TRP A 40 1.393 -4.773 -2.469 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -1.004 -6.069 -1.590 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -3.448 -5.240 -1.707 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -0.078 -1.117 -2.303 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -4.754 -2.786 -2.056 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -1.975 0.421 -2.520 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -4.284 -0.400 -2.385 1.00 0.00 H new ATOM 563 N CYS A 41 1.246 -1.803 -0.018 1.00 0.00 N ATOM 564 CA CYS A 41 0.823 -0.583 0.663 1.00 0.00 C ATOM 565 C CYS A 41 0.787 0.568 -0.334 1.00 0.00 C ATOM 566 O CYS A 41 1.601 0.620 -1.254 1.00 0.00 O ATOM 567 CB CYS A 41 1.741 -0.251 1.845 1.00 0.00 C ATOM 568 SG CYS A 41 3.509 -0.589 1.555 1.00 0.00 S ATOM 0 H CYS A 41 1.701 -1.633 -0.915 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.177 -0.741 1.068 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.623 0.804 2.094 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.414 -0.822 2.714 1.00 0.00 H new ATOM 573 N ALA A 42 -0.170 1.473 -0.180 1.00 0.00 N ATOM 574 CA ALA A 42 -0.285 2.595 -1.104 1.00 0.00 C ATOM 575 C ALA A 42 0.801 3.610 -0.856 1.00 0.00 C ATOM 576 O ALA A 42 1.368 3.685 0.233 1.00 0.00 O ATOM 577 CB ALA A 42 -1.637 3.266 -1.012 1.00 0.00 C ATOM 0 H ALA A 42 -0.868 1.455 0.563 1.00 0.00 H new ATOM 0 HA ALA A 42 -0.174 2.188 -2.109 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -1.680 4.096 -1.717 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -2.418 2.545 -1.253 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -1.789 3.641 0.000 1.00 0.00 H new ATOM 583 N THR A 43 1.085 4.386 -1.877 1.00 0.00 N ATOM 584 CA THR A 43 2.106 5.403 -1.791 1.00 0.00 C ATOM 585 C THR A 43 1.461 6.777 -1.713 1.00 0.00 C ATOM 586 O THR A 43 2.131 7.809 -1.791 1.00 0.00 O ATOM 587 CB THR A 43 3.021 5.258 -2.993 1.00 0.00 C ATOM 588 OG1 THR A 43 2.319 5.526 -4.195 1.00 0.00 O ATOM 589 CG2 THR A 43 3.575 3.856 -3.100 1.00 0.00 C ATOM 0 H THR A 43 0.619 4.331 -2.783 1.00 0.00 H new ATOM 0 HA THR A 43 2.703 5.285 -0.887 1.00 0.00 H new ATOM 0 HB THR A 43 3.833 5.972 -2.852 1.00 0.00 H new ATOM 0 HG1 THR A 43 2.927 5.429 -4.957 1.00 0.00 H new ATOM 0 HG21 THR A 43 4.226 3.788 -3.972 1.00 0.00 H new ATOM 0 HG22 THR A 43 4.146 3.621 -2.202 1.00 0.00 H new ATOM 0 HG23 THR A 43 2.754 3.147 -3.204 1.00 0.00 H new ATOM 597 N THR A 44 0.147 6.762 -1.536 1.00 0.00 N ATOM 598 CA THR A 44 -0.646 7.968 -1.411 1.00 0.00 C ATOM 599 C THR A 44 -1.572 7.838 -0.206 1.00 0.00 C ATOM 600 O THR A 44 -1.959 6.722 0.158 1.00 0.00 O ATOM 601 CB THR A 44 -1.464 8.198 -2.685 1.00 0.00 C ATOM 602 OG1 THR A 44 -2.255 7.063 -2.992 1.00 0.00 O ATOM 603 CG2 THR A 44 -0.613 8.505 -3.897 1.00 0.00 C ATOM 0 H THR A 44 -0.399 5.903 -1.475 1.00 0.00 H new ATOM 0 HA THR A 44 0.015 8.823 -1.268 1.00 0.00 H new ATOM 0 HB THR A 44 -2.088 9.065 -2.469 1.00 0.00 H new ATOM 0 HG1 THR A 44 -3.203 7.285 -2.881 1.00 0.00 H new ATOM 0 HG21 THR A 44 -1.256 8.657 -4.764 1.00 0.00 H new ATOM 0 HG22 THR A 44 -0.031 9.409 -3.714 1.00 0.00 H new ATOM 0 HG23 THR A 44 0.063 7.671 -4.088 1.00 0.00 H new ATOM 611 N ALA A 45 -1.918 8.964 0.414 1.00 0.00 N ATOM 612 CA ALA A 45 -2.799 8.956 1.585 1.00 0.00 C ATOM 613 C ALA A 45 -4.133 8.290 1.258 1.00 0.00 C ATOM 614 O ALA A 45 -4.692 7.552 2.072 1.00 0.00 O ATOM 615 CB ALA A 45 -3.020 10.372 2.099 1.00 0.00 C ATOM 0 H ALA A 45 -1.604 9.892 0.128 1.00 0.00 H new ATOM 0 HA ALA A 45 -2.314 8.376 2.370 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -3.677 10.345 2.969 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -2.063 10.810 2.381 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -3.479 10.976 1.316 1.00 0.00 H new ATOM 621 N ASN A 46 -4.620 8.525 0.048 1.00 0.00 N ATOM 622 CA ASN A 46 -5.859 7.924 -0.407 1.00 0.00 C ATOM 623 C ASN A 46 -5.591 7.161 -1.694 1.00 0.00 C ATOM 624 O ASN A 46 -5.202 7.741 -2.709 1.00 0.00 O ATOM 625 CB ASN A 46 -6.949 8.977 -0.617 1.00 0.00 C ATOM 626 CG ASN A 46 -8.298 8.350 -0.884 1.00 0.00 C ATOM 627 OD1 ASN A 46 -8.521 7.739 -1.926 1.00 0.00 O ATOM 628 ND2 ASN A 46 -9.202 8.482 0.073 1.00 0.00 N ATOM 0 H ASN A 46 -4.171 9.132 -0.638 1.00 0.00 H new ATOM 0 HA ASN A 46 -6.222 7.238 0.358 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -7.013 9.613 0.266 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -6.676 9.620 -1.454 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -10.127 8.068 -0.039 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -8.974 8.998 0.923 1.00 0.00 H new ATOM 635 N TYR A 47 -5.756 5.852 -1.630 1.00 0.00 N ATOM 636 CA TYR A 47 -5.494 4.997 -2.778 1.00 0.00 C ATOM 637 C TYR A 47 -6.658 4.993 -3.760 1.00 0.00 C ATOM 638 O TYR A 47 -6.449 4.835 -4.952 1.00 0.00 O ATOM 639 CB TYR A 47 -5.181 3.571 -2.320 1.00 0.00 C ATOM 640 CG TYR A 47 -4.734 2.649 -3.432 1.00 0.00 C ATOM 641 CD1 TYR A 47 -5.645 2.053 -4.295 1.00 0.00 C ATOM 642 CD2 TYR A 47 -3.394 2.367 -3.611 1.00 0.00 C ATOM 643 CE1 TYR A 47 -5.227 1.201 -5.298 1.00 0.00 C ATOM 644 CE2 TYR A 47 -2.970 1.520 -4.610 1.00 0.00 C ATOM 645 CZ TYR A 47 -3.889 0.938 -5.450 1.00 0.00 C ATOM 646 OH TYR A 47 -3.468 0.092 -6.450 1.00 0.00 O ATOM 0 H TYR A 47 -6.070 5.356 -0.796 1.00 0.00 H new ATOM 0 HA TYR A 47 -4.627 5.404 -3.298 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -4.402 3.608 -1.558 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -6.068 3.150 -1.848 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -6.699 2.260 -4.179 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -2.665 2.819 -2.955 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -5.949 0.744 -5.959 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -1.917 1.313 -4.733 1.00 0.00 H new ATOM 0 HH TYR A 47 -2.519 0.251 -6.635 1.00 0.00 H new ATOM 656 N ASP A 48 -7.878 5.158 -3.263 1.00 0.00 N ATOM 657 CA ASP A 48 -9.066 5.162 -4.121 1.00 0.00 C ATOM 658 C ASP A 48 -8.939 6.162 -5.267 1.00 0.00 C ATOM 659 O ASP A 48 -9.430 5.917 -6.375 1.00 0.00 O ATOM 660 CB ASP A 48 -10.320 5.478 -3.307 1.00 0.00 C ATOM 661 CG ASP A 48 -10.808 4.295 -2.506 1.00 0.00 C ATOM 662 OD1 ASP A 48 -10.998 3.216 -3.099 1.00 0.00 O ATOM 663 OD2 ASP A 48 -11.032 4.449 -1.290 1.00 0.00 O ATOM 0 H ASP A 48 -8.075 5.291 -2.271 1.00 0.00 H new ATOM 0 HA ASP A 48 -9.151 4.163 -4.548 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -10.110 6.307 -2.631 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -11.112 5.807 -3.980 1.00 0.00 H new ATOM 668 N ASP A 49 -8.300 7.289 -4.992 1.00 0.00 N ATOM 669 CA ASP A 49 -8.124 8.338 -5.986 1.00 0.00 C ATOM 670 C ASP A 49 -6.909 8.108 -6.894 1.00 0.00 C ATOM 671 O ASP A 49 -7.064 7.910 -8.097 1.00 0.00 O ATOM 672 CB ASP A 49 -8.001 9.697 -5.296 1.00 0.00 C ATOM 673 CG ASP A 49 -9.300 10.146 -4.672 1.00 0.00 C ATOM 674 OD1 ASP A 49 -10.324 10.157 -5.380 1.00 0.00 O ATOM 675 OD2 ASP A 49 -9.303 10.502 -3.479 1.00 0.00 O ATOM 0 H ASP A 49 -7.892 7.502 -4.082 1.00 0.00 H new ATOM 0 HA ASP A 49 -9.008 8.316 -6.624 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -7.231 9.642 -4.526 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -7.673 10.441 -6.022 1.00 0.00 H new ATOM 680 N ASP A 50 -5.703 8.184 -6.329 1.00 0.00 N ATOM 681 CA ASP A 50 -4.465 8.039 -7.117 1.00 0.00 C ATOM 682 C ASP A 50 -4.171 6.611 -7.571 1.00 0.00 C ATOM 683 O ASP A 50 -3.520 6.413 -8.597 1.00 0.00 O ATOM 684 CB ASP A 50 -3.269 8.569 -6.332 1.00 0.00 C ATOM 685 CG ASP A 50 -3.265 10.073 -6.249 1.00 0.00 C ATOM 686 OD1 ASP A 50 -3.197 10.722 -7.310 1.00 0.00 O ATOM 687 OD2 ASP A 50 -3.334 10.608 -5.129 1.00 0.00 O ATOM 0 H ASP A 50 -5.551 8.344 -5.333 1.00 0.00 H new ATOM 0 HA ASP A 50 -4.630 8.627 -8.020 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -3.283 8.151 -5.325 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -2.347 8.230 -6.805 1.00 0.00 H new ATOM 692 N ARG A 51 -4.647 5.628 -6.815 1.00 0.00 N ATOM 693 CA ARG A 51 -4.445 4.213 -7.123 1.00 0.00 C ATOM 694 C ARG A 51 -2.998 3.864 -7.470 1.00 0.00 C ATOM 695 O ARG A 51 -2.729 3.149 -8.439 1.00 0.00 O ATOM 696 CB ARG A 51 -5.408 3.791 -8.217 1.00 0.00 C ATOM 697 CG ARG A 51 -6.829 4.083 -7.807 1.00 0.00 C ATOM 698 CD ARG A 51 -7.749 2.920 -8.044 1.00 0.00 C ATOM 699 NE ARG A 51 -7.913 2.621 -9.462 1.00 0.00 N ATOM 700 CZ ARG A 51 -8.726 1.683 -9.933 1.00 0.00 C ATOM 701 NH1 ARG A 51 -9.462 0.966 -9.097 1.00 0.00 N ATOM 702 NH2 ARG A 51 -8.796 1.469 -11.234 1.00 0.00 N ATOM 0 H ARG A 51 -5.188 5.789 -5.965 1.00 0.00 H new ATOM 0 HA ARG A 51 -4.659 3.646 -6.217 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -5.173 4.320 -9.141 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -5.293 2.726 -8.421 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -6.851 4.349 -6.750 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -7.193 4.948 -8.361 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -7.357 2.040 -7.533 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -8.723 3.136 -7.606 1.00 0.00 H new ATOM 0 HE ARG A 51 -7.370 3.165 -10.132 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -9.404 1.135 -8.093 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -10.087 0.245 -9.458 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -8.227 2.023 -11.873 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -9.419 0.749 -11.600 1.00 0.00 H new ATOM 716 N LYS A 52 -2.080 4.333 -6.636 1.00 0.00 N ATOM 717 CA LYS A 52 -0.668 4.041 -6.800 1.00 0.00 C ATOM 718 C LYS A 52 -0.240 3.160 -5.648 1.00 0.00 C ATOM 719 O LYS A 52 -0.462 3.487 -4.482 1.00 0.00 O ATOM 720 CB LYS A 52 0.163 5.322 -6.859 1.00 0.00 C ATOM 721 CG LYS A 52 -0.029 6.095 -8.149 1.00 0.00 C ATOM 722 CD LYS A 52 0.463 7.523 -8.014 1.00 0.00 C ATOM 723 CE LYS A 52 0.118 8.342 -9.242 1.00 0.00 C ATOM 724 NZ LYS A 52 0.562 9.754 -9.110 1.00 0.00 N ATOM 0 H LYS A 52 -2.294 4.923 -5.832 1.00 0.00 H new ATOM 0 HA LYS A 52 -0.503 3.524 -7.745 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -0.103 5.960 -6.017 1.00 0.00 H new ATOM 0 HB3 LYS A 52 1.217 5.070 -6.747 1.00 0.00 H new ATOM 0 HG2 LYS A 52 0.508 5.598 -8.957 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -1.084 6.096 -8.421 1.00 0.00 H new ATOM 0 HD2 LYS A 52 0.017 7.982 -7.131 1.00 0.00 H new ATOM 0 HD3 LYS A 52 1.543 7.525 -7.864 1.00 0.00 H new ATOM 0 HE2 LYS A 52 0.586 7.895 -10.119 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -0.959 8.314 -9.406 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 0.307 10.280 -9.970 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 0.097 10.189 -8.288 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 1.593 9.783 -8.979 1.00 0.00 H new ATOM 738 N TRP A 53 0.292 2.004 -5.976 1.00 0.00 N ATOM 739 CA TRP A 53 0.654 1.043 -4.957 1.00 0.00 C ATOM 740 C TRP A 53 2.053 0.477 -5.117 1.00 0.00 C ATOM 741 O TRP A 53 2.751 0.720 -6.106 1.00 0.00 O ATOM 742 CB TRP A 53 -0.348 -0.096 -5.005 1.00 0.00 C ATOM 743 CG TRP A 53 -0.242 -0.911 -6.242 1.00 0.00 C ATOM 744 CD1 TRP A 53 -0.538 -0.561 -7.528 1.00 0.00 C ATOM 745 CD2 TRP A 53 0.245 -2.222 -6.284 1.00 0.00 C ATOM 746 NE1 TRP A 53 -0.271 -1.615 -8.367 1.00 0.00 N ATOM 747 CE2 TRP A 53 0.215 -2.655 -7.617 1.00 0.00 C ATOM 748 CE3 TRP A 53 0.702 -3.063 -5.298 1.00 0.00 C ATOM 749 CZ2 TRP A 53 0.635 -3.931 -7.984 1.00 0.00 C ATOM 750 CZ3 TRP A 53 1.123 -4.328 -5.648 1.00 0.00 C ATOM 751 CH2 TRP A 53 1.087 -4.755 -6.987 1.00 0.00 C ATOM 0 H TRP A 53 0.483 1.707 -6.933 1.00 0.00 H new ATOM 0 HA TRP A 53 0.641 1.565 -4.000 1.00 0.00 H new ATOM 0 HB2 TRP A 53 -0.199 -0.740 -4.138 1.00 0.00 H new ATOM 0 HB3 TRP A 53 -1.356 0.311 -4.930 1.00 0.00 H new ATOM 0 HD1 TRP A 53 -0.924 0.399 -7.838 1.00 0.00 H new ATOM 0 HE1 TRP A 53 -0.411 -1.623 -9.377 1.00 0.00 H new ATOM 0 HE3 TRP A 53 0.731 -2.739 -4.268 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 0.606 -4.258 -9.013 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 1.485 -5.000 -4.884 1.00 0.00 H new ATOM 0 HH2 TRP A 53 1.422 -5.751 -7.234 1.00 0.00 H new ATOM 762 N GLY A 54 2.420 -0.313 -4.120 1.00 0.00 N ATOM 763 CA GLY A 54 3.700 -0.982 -4.075 1.00 0.00 C ATOM 764 C GLY A 54 3.704 -1.999 -2.961 1.00 0.00 C ATOM 765 O GLY A 54 3.142 -1.746 -1.900 1.00 0.00 O ATOM 0 H GLY A 54 1.827 -0.506 -3.313 1.00 0.00 H new ATOM 0 HA2 GLY A 54 3.899 -1.472 -5.028 1.00 0.00 H new ATOM 0 HA3 GLY A 54 4.496 -0.254 -3.919 1.00 0.00 H new ATOM 769 N PHE A 55 4.315 -3.145 -3.200 1.00 0.00 N ATOM 770 CA PHE A 55 4.393 -4.213 -2.223 1.00 0.00 C ATOM 771 C PHE A 55 5.006 -3.732 -0.912 1.00 0.00 C ATOM 772 O PHE A 55 5.805 -2.796 -0.882 1.00 0.00 O ATOM 773 CB PHE A 55 5.205 -5.385 -2.778 1.00 0.00 C ATOM 774 CG PHE A 55 4.493 -6.198 -3.829 1.00 0.00 C ATOM 775 CD1 PHE A 55 3.127 -6.395 -3.756 1.00 0.00 C ATOM 776 CD2 PHE A 55 5.198 -6.807 -4.858 1.00 0.00 C ATOM 777 CE1 PHE A 55 2.472 -7.180 -4.686 1.00 0.00 C ATOM 778 CE2 PHE A 55 4.545 -7.588 -5.798 1.00 0.00 C ATOM 779 CZ PHE A 55 3.183 -7.776 -5.710 1.00 0.00 C ATOM 0 H PHE A 55 4.774 -3.361 -4.085 1.00 0.00 H new ATOM 0 HA PHE A 55 3.375 -4.544 -2.018 1.00 0.00 H new ATOM 0 HB2 PHE A 55 6.132 -4.999 -3.202 1.00 0.00 H new ATOM 0 HB3 PHE A 55 5.480 -6.042 -1.953 1.00 0.00 H new ATOM 0 HD1 PHE A 55 2.564 -5.929 -2.961 1.00 0.00 H new ATOM 0 HD2 PHE A 55 6.267 -6.671 -4.927 1.00 0.00 H new ATOM 0 HE1 PHE A 55 1.405 -7.328 -4.612 1.00 0.00 H new ATOM 0 HE2 PHE A 55 5.103 -8.049 -6.599 1.00 0.00 H new ATOM 0 HZ PHE A 55 2.672 -8.387 -6.439 1.00 0.00 H new ATOM 789 N CYS A 56 4.610 -4.389 0.165 1.00 0.00 N ATOM 790 CA CYS A 56 5.083 -4.066 1.500 1.00 0.00 C ATOM 791 C CYS A 56 6.557 -4.416 1.646 1.00 0.00 C ATOM 792 O CYS A 56 6.979 -5.502 1.261 1.00 0.00 O ATOM 793 CB CYS A 56 4.254 -4.837 2.538 1.00 0.00 C ATOM 794 SG CYS A 56 4.481 -4.287 4.260 1.00 0.00 S ATOM 0 H CYS A 56 3.948 -5.165 0.138 1.00 0.00 H new ATOM 0 HA CYS A 56 4.967 -2.995 1.665 1.00 0.00 H new ATOM 0 HB2 CYS A 56 3.199 -4.747 2.279 1.00 0.00 H new ATOM 0 HB3 CYS A 56 4.509 -5.895 2.473 1.00 0.00 H new