USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=11 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 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot -84:sc= 1.06 USER MOD Single : A 9 ASN : amide:sc= -0.0392 X(o=-0.039,f=0.22) USER MOD Single : A 20 THR OG1 : rot 176:sc= -2.42! USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 177:sc= -0.0326 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 MET CE :methyl 156:sc= -0.195 (180deg=-0.779) USER MOD Single : A 43 THR OG1 : rot 180:sc= -0.16 USER MOD Single : A 44 THR OG1 : rot 111:sc= 0.569 USER MOD Single : A 46 ASN : amide:sc= 0.54 K(o=0.54,f=-7.3!) USER MOD Single : A 47 TYR OH : rot 22:sc= 1.81 USER MOD Single : A 52 LYS NZ :NH3+ -156:sc= -0.202 (180deg=-0.788) USER MOD ----------------------------------------------------------------- ATOM 64 N THR A 5 9.317 1.114 -1.824 1.00 0.00 N ATOM 65 CA THR A 5 8.468 -0.050 -1.883 1.00 0.00 C ATOM 66 C THR A 5 9.011 -1.099 -2.848 1.00 0.00 C ATOM 67 O THR A 5 10.011 -0.887 -3.540 1.00 0.00 O ATOM 68 CB THR A 5 7.065 0.369 -2.324 1.00 0.00 C ATOM 69 OG1 THR A 5 7.125 1.380 -3.317 1.00 0.00 O ATOM 70 CG2 THR A 5 6.204 0.887 -1.199 1.00 0.00 C ATOM 0 HA THR A 5 8.437 -0.495 -0.888 1.00 0.00 H new ATOM 0 HB THR A 5 6.612 -0.543 -2.713 1.00 0.00 H new ATOM 0 HG1 THR A 5 7.226 2.255 -2.887 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.224 1.164 -1.589 1.00 0.00 H new ATOM 0 HG22 THR A 5 6.087 0.111 -0.443 1.00 0.00 H new ATOM 0 HG23 THR A 5 6.677 1.761 -0.751 1.00 0.00 H new ATOM 78 N VAL A 6 8.297 -2.204 -2.906 1.00 0.00 N ATOM 79 CA VAL A 6 8.584 -3.311 -3.782 1.00 0.00 C ATOM 80 C VAL A 6 7.294 -3.562 -4.532 1.00 0.00 C ATOM 81 O VAL A 6 6.267 -3.097 -4.082 1.00 0.00 O ATOM 82 CB VAL A 6 9.046 -4.559 -2.971 1.00 0.00 C ATOM 83 CG1 VAL A 6 8.646 -4.460 -1.505 1.00 0.00 C ATOM 84 CG2 VAL A 6 8.502 -5.857 -3.532 1.00 0.00 C ATOM 0 H VAL A 6 7.474 -2.357 -2.323 1.00 0.00 H new ATOM 0 HA VAL A 6 9.403 -3.096 -4.468 1.00 0.00 H new ATOM 0 HB VAL A 6 10.133 -4.570 -3.056 1.00 0.00 H new ATOM 0 HG11 VAL A 6 8.986 -5.349 -0.974 1.00 0.00 H new ATOM 0 HG12 VAL A 6 9.104 -3.575 -1.062 1.00 0.00 H new ATOM 0 HG13 VAL A 6 7.561 -4.384 -1.428 1.00 0.00 H new ATOM 0 HG21 VAL A 6 8.857 -6.692 -2.927 1.00 0.00 H new ATOM 0 HG22 VAL A 6 7.412 -5.833 -3.514 1.00 0.00 H new ATOM 0 HG23 VAL A 6 8.845 -5.982 -4.559 1.00 0.00 H new ATOM 94 N GLY A 7 7.306 -4.237 -5.657 1.00 0.00 N ATOM 95 CA GLY A 7 6.044 -4.430 -6.346 1.00 0.00 C ATOM 96 C GLY A 7 5.510 -3.130 -6.905 1.00 0.00 C ATOM 97 O GLY A 7 6.285 -2.253 -7.298 1.00 0.00 O ATOM 0 H GLY A 7 8.129 -4.645 -6.101 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.177 -5.147 -7.156 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.315 -4.858 -5.658 1.00 0.00 H new ATOM 101 N GLY A 8 4.186 -2.996 -6.883 1.00 0.00 N ATOM 102 CA GLY A 8 3.512 -1.786 -7.332 1.00 0.00 C ATOM 103 C GLY A 8 4.049 -1.185 -8.618 1.00 0.00 C ATOM 104 O GLY A 8 4.495 -1.892 -9.524 1.00 0.00 O ATOM 0 H GLY A 8 3.553 -3.724 -6.553 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.454 -2.008 -7.468 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.581 -1.037 -6.543 1.00 0.00 H new ATOM 108 N ASN A 9 4.005 0.141 -8.676 1.00 0.00 N ATOM 109 CA ASN A 9 4.490 0.896 -9.828 1.00 0.00 C ATOM 110 C ASN A 9 5.389 2.024 -9.353 1.00 0.00 C ATOM 111 O ASN A 9 6.318 2.431 -10.056 1.00 0.00 O ATOM 112 CB ASN A 9 3.340 1.484 -10.666 1.00 0.00 C ATOM 113 CG ASN A 9 1.993 1.437 -9.977 1.00 0.00 C ATOM 114 OD1 ASN A 9 1.399 0.375 -9.815 1.00 0.00 O ATOM 115 ND2 ASN A 9 1.504 2.592 -9.575 1.00 0.00 N ATOM 0 H ASN A 9 3.632 0.724 -7.927 1.00 0.00 H new ATOM 0 HA ASN A 9 5.044 0.204 -10.462 1.00 0.00 H new ATOM 0 HB2 ASN A 9 3.575 2.519 -10.912 1.00 0.00 H new ATOM 0 HB3 ASN A 9 3.275 0.939 -11.608 1.00 0.00 H new ATOM 0 HD21 ASN A 9 0.598 2.627 -9.109 1.00 0.00 H new ATOM 0 HD22 ASN A 9 2.032 3.451 -9.730 1.00 0.00 H new ATOM 147 N ALA A 13 8.882 5.009 -3.881 1.00 0.00 N ATOM 148 CA ALA A 13 7.979 5.791 -3.044 1.00 0.00 C ATOM 149 C ALA A 13 7.568 4.991 -1.815 1.00 0.00 C ATOM 150 O ALA A 13 7.414 3.773 -1.888 1.00 0.00 O ATOM 151 CB ALA A 13 6.755 6.225 -3.832 1.00 0.00 C ATOM 0 HA ALA A 13 8.506 6.686 -2.714 1.00 0.00 H new ATOM 0 HB1 ALA A 13 6.095 6.807 -3.188 1.00 0.00 H new ATOM 0 HB2 ALA A 13 7.066 6.836 -4.680 1.00 0.00 H new ATOM 0 HB3 ALA A 13 6.224 5.344 -4.194 1.00 0.00 H new ATOM 157 N PRO A 14 7.397 5.663 -0.667 1.00 0.00 N ATOM 158 CA PRO A 14 7.014 5.010 0.580 1.00 0.00 C ATOM 159 C PRO A 14 5.504 4.826 0.701 1.00 0.00 C ATOM 160 O PRO A 14 4.728 5.498 0.021 1.00 0.00 O ATOM 161 CB PRO A 14 7.529 5.983 1.640 1.00 0.00 C ATOM 162 CG PRO A 14 7.442 7.332 0.998 1.00 0.00 C ATOM 163 CD PRO A 14 7.569 7.120 -0.493 1.00 0.00 C ATOM 0 HA PRO A 14 7.422 4.003 0.666 1.00 0.00 H new ATOM 0 HB2 PRO A 14 6.925 5.937 2.546 1.00 0.00 H new ATOM 0 HB3 PRO A 14 8.554 5.748 1.928 1.00 0.00 H new ATOM 0 HG2 PRO A 14 6.495 7.814 1.240 1.00 0.00 H new ATOM 0 HG3 PRO A 14 8.234 7.985 1.364 1.00 0.00 H new ATOM 0 HD2 PRO A 14 6.810 7.679 -1.041 1.00 0.00 H new ATOM 0 HD3 PRO A 14 8.539 7.454 -0.862 1.00 0.00 H new ATOM 171 N CYS A 15 5.091 3.922 1.577 1.00 0.00 N ATOM 172 CA CYS A 15 3.672 3.664 1.788 1.00 0.00 C ATOM 173 C CYS A 15 3.085 4.678 2.764 1.00 0.00 C ATOM 174 O CYS A 15 3.560 4.809 3.893 1.00 0.00 O ATOM 175 CB CYS A 15 3.461 2.245 2.314 1.00 0.00 C ATOM 176 SG CYS A 15 3.939 0.949 1.130 1.00 0.00 S ATOM 0 H CYS A 15 5.715 3.356 2.152 1.00 0.00 H new ATOM 0 HA CYS A 15 3.159 3.763 0.831 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.036 2.117 3.231 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.411 2.116 2.576 1.00 0.00 H new ATOM 181 N VAL A 16 2.056 5.390 2.332 1.00 0.00 N ATOM 182 CA VAL A 16 1.413 6.388 3.172 1.00 0.00 C ATOM 183 C VAL A 16 0.275 5.772 3.974 1.00 0.00 C ATOM 184 O VAL A 16 -0.685 5.253 3.406 1.00 0.00 O ATOM 185 CB VAL A 16 0.846 7.554 2.329 1.00 0.00 C ATOM 186 CG1 VAL A 16 0.146 8.583 3.203 1.00 0.00 C ATOM 187 CG2 VAL A 16 1.940 8.216 1.518 1.00 0.00 C ATOM 0 H VAL A 16 1.647 5.295 1.402 1.00 0.00 H new ATOM 0 HA VAL A 16 2.177 6.771 3.849 1.00 0.00 H new ATOM 0 HB VAL A 16 0.110 7.133 1.645 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -0.240 9.388 2.578 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -0.679 8.108 3.734 1.00 0.00 H new ATOM 0 HG13 VAL A 16 0.855 8.991 3.924 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.516 9.033 0.934 1.00 0.00 H new ATOM 0 HG22 VAL A 16 2.704 8.608 2.189 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.389 7.484 0.846 1.00 0.00 H new ATOM 197 N PHE A 17 0.382 5.845 5.290 1.00 0.00 N ATOM 198 CA PHE A 17 -0.637 5.314 6.169 1.00 0.00 C ATOM 199 C PHE A 17 -1.302 6.436 6.952 1.00 0.00 C ATOM 200 O PHE A 17 -0.635 7.384 7.375 1.00 0.00 O ATOM 201 CB PHE A 17 -0.026 4.317 7.144 1.00 0.00 C ATOM 202 CG PHE A 17 0.509 3.075 6.503 1.00 0.00 C ATOM 203 CD1 PHE A 17 -0.322 2.206 5.829 1.00 0.00 C ATOM 204 CD2 PHE A 17 1.854 2.780 6.586 1.00 0.00 C ATOM 205 CE1 PHE A 17 0.184 1.057 5.248 1.00 0.00 C ATOM 206 CE2 PHE A 17 2.371 1.638 6.010 1.00 0.00 C ATOM 207 CZ PHE A 17 1.535 0.767 5.335 1.00 0.00 C ATOM 0 H PHE A 17 1.173 6.271 5.773 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.385 4.811 5.556 1.00 0.00 H new ATOM 0 HB2 PHE A 17 0.781 4.807 7.688 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.781 4.036 7.878 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -1.377 2.424 5.754 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.514 3.455 7.111 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.478 0.383 4.724 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.427 1.424 6.086 1.00 0.00 H new ATOM 0 HZ PHE A 17 1.932 -0.129 4.881 1.00 0.00 H new ATOM 217 N PRO A 18 -2.623 6.343 7.164 1.00 0.00 N ATOM 218 CA PRO A 18 -3.436 5.235 6.677 1.00 0.00 C ATOM 219 C PRO A 18 -3.928 5.466 5.252 1.00 0.00 C ATOM 220 O PRO A 18 -4.462 6.534 4.941 1.00 0.00 O ATOM 221 CB PRO A 18 -4.625 5.206 7.653 1.00 0.00 C ATOM 222 CG PRO A 18 -4.487 6.422 8.527 1.00 0.00 C ATOM 223 CD PRO A 18 -3.447 7.309 7.893 1.00 0.00 C ATOM 0 HA PRO A 18 -2.874 4.302 6.641 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -5.571 5.222 7.113 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -4.614 4.295 8.251 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -5.439 6.945 8.612 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -4.188 6.139 9.536 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -3.893 8.049 7.228 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -2.870 7.857 8.638 1.00 0.00 H new ATOM 231 N PHE A 19 -3.789 4.466 4.395 1.00 0.00 N ATOM 232 CA PHE A 19 -4.273 4.606 3.028 1.00 0.00 C ATOM 233 C PHE A 19 -5.626 3.945 2.916 1.00 0.00 C ATOM 234 O PHE A 19 -5.812 2.805 3.323 1.00 0.00 O ATOM 235 CB PHE A 19 -3.299 4.052 1.983 1.00 0.00 C ATOM 236 CG PHE A 19 -3.085 2.566 2.028 1.00 0.00 C ATOM 237 CD1 PHE A 19 -2.313 1.990 3.014 1.00 0.00 C ATOM 238 CD2 PHE A 19 -3.655 1.748 1.067 1.00 0.00 C ATOM 239 CE1 PHE A 19 -2.116 0.624 3.043 1.00 0.00 C ATOM 240 CE2 PHE A 19 -3.460 0.386 1.094 1.00 0.00 C ATOM 241 CZ PHE A 19 -2.688 -0.176 2.084 1.00 0.00 C ATOM 0 H PHE A 19 -3.356 3.569 4.613 1.00 0.00 H new ATOM 0 HA PHE A 19 -4.358 5.671 2.811 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.665 4.320 0.992 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -2.335 4.545 2.111 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -1.858 2.613 3.770 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -4.260 2.184 0.286 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.511 0.183 3.821 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.912 -0.240 0.339 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.532 -1.244 2.107 1.00 0.00 H new ATOM 251 N THR A 20 -6.586 4.669 2.401 1.00 0.00 N ATOM 252 CA THR A 20 -7.927 4.137 2.303 1.00 0.00 C ATOM 253 C THR A 20 -8.172 3.441 0.973 1.00 0.00 C ATOM 254 O THR A 20 -7.987 4.020 -0.099 1.00 0.00 O ATOM 255 CB THR A 20 -8.945 5.258 2.519 1.00 0.00 C ATOM 256 OG1 THR A 20 -8.607 6.019 3.667 1.00 0.00 O ATOM 257 CG2 THR A 20 -10.363 4.766 2.703 1.00 0.00 C ATOM 0 H THR A 20 -6.470 5.618 2.046 1.00 0.00 H new ATOM 0 HA THR A 20 -8.045 3.384 3.082 1.00 0.00 H new ATOM 0 HB THR A 20 -8.906 5.858 1.610 1.00 0.00 H new ATOM 0 HG1 THR A 20 -9.229 6.771 3.755 1.00 0.00 H new ATOM 0 HG21 THR A 20 -11.027 5.617 2.851 1.00 0.00 H new ATOM 0 HG22 THR A 20 -10.674 4.213 1.817 1.00 0.00 H new ATOM 0 HG23 THR A 20 -10.411 4.113 3.574 1.00 0.00 H new ATOM 265 N PHE A 21 -8.610 2.196 1.073 1.00 0.00 N ATOM 266 CA PHE A 21 -8.932 1.383 -0.083 1.00 0.00 C ATOM 267 C PHE A 21 -10.307 0.786 0.150 1.00 0.00 C ATOM 268 O PHE A 21 -10.632 0.440 1.282 1.00 0.00 O ATOM 269 CB PHE A 21 -7.914 0.265 -0.246 1.00 0.00 C ATOM 270 CG PHE A 21 -7.849 -0.351 -1.619 1.00 0.00 C ATOM 271 CD1 PHE A 21 -8.463 0.234 -2.715 1.00 0.00 C ATOM 272 CD2 PHE A 21 -7.181 -1.546 -1.802 1.00 0.00 C ATOM 273 CE1 PHE A 21 -8.405 -0.373 -3.958 1.00 0.00 C ATOM 274 CE2 PHE A 21 -7.119 -2.156 -3.037 1.00 0.00 C ATOM 275 CZ PHE A 21 -7.731 -1.568 -4.120 1.00 0.00 C ATOM 0 H PHE A 21 -8.752 1.721 1.964 1.00 0.00 H new ATOM 0 HA PHE A 21 -8.916 1.991 -0.987 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.928 0.654 0.007 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -8.142 -0.519 0.476 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -8.990 1.169 -2.599 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -6.696 -2.014 -0.958 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -8.889 0.090 -4.805 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -6.592 -3.092 -3.154 1.00 0.00 H new ATOM 0 HZ PHE A 21 -7.685 -2.038 -5.091 1.00 0.00 H new ATOM 285 N LEU A 22 -11.076 0.621 -0.920 1.00 0.00 N ATOM 286 CA LEU A 22 -12.397 0.045 -0.894 1.00 0.00 C ATOM 287 C LEU A 22 -13.221 0.481 0.328 1.00 0.00 C ATOM 288 O LEU A 22 -14.009 -0.291 0.873 1.00 0.00 O ATOM 289 CB LEU A 22 -12.218 -1.446 -0.977 1.00 0.00 C ATOM 290 CG LEU A 22 -11.491 -1.959 -2.230 1.00 0.00 C ATOM 291 CD1 LEU A 22 -11.423 -0.934 -3.347 1.00 0.00 C ATOM 292 CD2 LEU A 22 -10.138 -2.490 -1.845 1.00 0.00 C ATOM 0 H LEU A 22 -10.779 0.897 -1.856 1.00 0.00 H new ATOM 0 HA LEU A 22 -12.982 0.406 -1.740 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -11.666 -1.777 -0.097 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -13.201 -1.915 -0.932 1.00 0.00 H new ATOM 0 HG LEU A 22 -12.079 -2.776 -2.648 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -10.897 -1.361 -4.201 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -12.433 -0.654 -3.646 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -10.890 -0.050 -2.998 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -9.623 -2.854 -2.734 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -9.552 -1.694 -1.386 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -10.257 -3.308 -1.135 1.00 0.00 H new ATOM 304 N GLY A 23 -13.051 1.743 0.729 1.00 0.00 N ATOM 305 CA GLY A 23 -13.803 2.281 1.851 1.00 0.00 C ATOM 306 C GLY A 23 -13.172 2.054 3.222 1.00 0.00 C ATOM 307 O GLY A 23 -13.702 2.539 4.220 1.00 0.00 O ATOM 0 H GLY A 23 -12.404 2.401 0.295 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -13.933 3.353 1.701 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -14.798 1.836 1.848 1.00 0.00 H new ATOM 311 N ASN A 24 -12.072 1.304 3.302 1.00 0.00 N ATOM 312 CA ASN A 24 -11.441 1.024 4.585 1.00 0.00 C ATOM 313 C ASN A 24 -10.098 1.733 4.734 1.00 0.00 C ATOM 314 O ASN A 24 -9.276 1.726 3.817 1.00 0.00 O ATOM 315 CB ASN A 24 -11.242 -0.481 4.726 1.00 0.00 C ATOM 316 CG ASN A 24 -12.547 -1.242 4.651 1.00 0.00 C ATOM 317 OD1 ASN A 24 -13.395 -1.141 5.535 1.00 0.00 O ATOM 318 ND2 ASN A 24 -12.720 -1.999 3.578 1.00 0.00 N ATOM 0 H ASN A 24 -11.605 0.884 2.498 1.00 0.00 H new ATOM 0 HA ASN A 24 -12.098 1.399 5.370 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -10.574 -0.832 3.940 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -10.754 -0.693 5.677 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -13.584 -2.528 3.461 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -11.989 -2.053 2.869 1.00 0.00 H new ATOM 325 N LYS A 25 -9.874 2.326 5.903 1.00 0.00 N ATOM 326 CA LYS A 25 -8.639 3.013 6.202 1.00 0.00 C ATOM 327 C LYS A 25 -7.560 1.985 6.522 1.00 0.00 C ATOM 328 O LYS A 25 -7.694 1.240 7.495 1.00 0.00 O ATOM 329 CB LYS A 25 -8.866 3.903 7.417 1.00 0.00 C ATOM 330 CG LYS A 25 -10.092 4.807 7.320 1.00 0.00 C ATOM 331 CD LYS A 25 -9.855 6.018 6.435 1.00 0.00 C ATOM 332 CE LYS A 25 -8.854 6.984 7.056 1.00 0.00 C ATOM 333 NZ LYS A 25 -8.795 8.274 6.319 1.00 0.00 N ATOM 0 H LYS A 25 -10.551 2.339 6.666 1.00 0.00 H new ATOM 0 HA LYS A 25 -8.324 3.615 5.350 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.965 3.272 8.300 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.983 4.524 7.566 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -10.932 4.233 6.928 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -10.373 5.141 8.319 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.489 5.691 5.462 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -10.800 6.534 6.264 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -9.127 7.172 8.094 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -7.865 6.526 7.065 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -8.102 8.902 6.774 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -8.509 8.099 5.335 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -9.732 8.725 6.332 1.00 0.00 H new ATOM 347 N TYR A 26 -6.500 1.919 5.725 1.00 0.00 N ATOM 348 CA TYR A 26 -5.459 0.944 5.976 1.00 0.00 C ATOM 349 C TYR A 26 -4.264 1.576 6.641 1.00 0.00 C ATOM 350 O TYR A 26 -3.467 2.276 6.020 1.00 0.00 O ATOM 351 CB TYR A 26 -5.042 0.247 4.695 1.00 0.00 C ATOM 352 CG TYR A 26 -6.168 -0.491 4.014 1.00 0.00 C ATOM 353 CD1 TYR A 26 -7.249 -0.983 4.734 1.00 0.00 C ATOM 354 CD2 TYR A 26 -6.135 -0.720 2.654 1.00 0.00 C ATOM 355 CE1 TYR A 26 -8.259 -1.681 4.108 1.00 0.00 C ATOM 356 CE2 TYR A 26 -7.143 -1.411 2.026 1.00 0.00 C ATOM 357 CZ TYR A 26 -8.202 -1.891 2.753 1.00 0.00 C ATOM 358 OH TYR A 26 -9.203 -2.588 2.126 1.00 0.00 O ATOM 0 H TYR A 26 -6.344 2.519 4.915 1.00 0.00 H new ATOM 0 HA TYR A 26 -5.871 0.198 6.655 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.634 0.986 4.006 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -4.240 -0.457 4.919 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -7.299 -0.816 5.800 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -5.303 -0.350 2.073 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -9.092 -2.061 4.681 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -7.101 -1.576 0.960 1.00 0.00 H new ATOM 0 HH TYR A 26 -9.010 -2.646 1.167 1.00 0.00 H new ATOM 368 N GLU A 27 -4.161 1.315 7.916 1.00 0.00 N ATOM 369 CA GLU A 27 -3.084 1.836 8.732 1.00 0.00 C ATOM 370 C GLU A 27 -1.862 0.943 8.620 1.00 0.00 C ATOM 371 O GLU A 27 -0.747 1.344 8.943 1.00 0.00 O ATOM 372 CB GLU A 27 -3.559 1.925 10.172 1.00 0.00 C ATOM 373 CG GLU A 27 -5.005 2.374 10.297 1.00 0.00 C ATOM 374 CD GLU A 27 -5.429 2.574 11.730 1.00 0.00 C ATOM 375 OE1 GLU A 27 -4.552 2.599 12.611 1.00 0.00 O ATOM 376 OE2 GLU A 27 -6.641 2.728 11.967 1.00 0.00 O ATOM 0 H GLU A 27 -4.824 0.731 8.427 1.00 0.00 H new ATOM 0 HA GLU A 27 -2.803 2.830 8.385 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -3.445 0.950 10.646 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -2.921 2.621 10.716 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -5.141 3.306 9.749 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -5.653 1.632 9.830 1.00 0.00 H new ATOM 383 N SER A 28 -2.094 -0.265 8.140 1.00 0.00 N ATOM 384 CA SER A 28 -1.048 -1.235 7.937 1.00 0.00 C ATOM 385 C SER A 28 -1.153 -1.773 6.520 1.00 0.00 C ATOM 386 O SER A 28 -2.029 -1.344 5.765 1.00 0.00 O ATOM 387 CB SER A 28 -1.182 -2.364 8.954 1.00 0.00 C ATOM 388 OG SER A 28 -2.526 -2.825 9.059 1.00 0.00 O ATOM 0 H SER A 28 -3.023 -0.597 7.880 1.00 0.00 H new ATOM 0 HA SER A 28 -0.072 -0.770 8.075 1.00 0.00 H new ATOM 0 HB2 SER A 28 -0.535 -3.192 8.665 1.00 0.00 H new ATOM 0 HB3 SER A 28 -0.839 -2.017 9.929 1.00 0.00 H new ATOM 0 HG SER A 28 -2.573 -3.549 9.718 1.00 0.00 H new ATOM 394 N CYS A 29 -0.292 -2.707 6.145 1.00 0.00 N ATOM 395 CA CYS A 29 -0.360 -3.268 4.810 1.00 0.00 C ATOM 396 C CYS A 29 -1.646 -4.061 4.652 1.00 0.00 C ATOM 397 O CYS A 29 -2.266 -4.474 5.629 1.00 0.00 O ATOM 398 CB CYS A 29 0.841 -4.160 4.516 1.00 0.00 C ATOM 399 SG CYS A 29 2.454 -3.331 4.715 1.00 0.00 S ATOM 0 H CYS A 29 0.448 -3.085 6.736 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.346 -2.444 4.096 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.806 -5.026 5.176 1.00 0.00 H new ATOM 0 HB3 CYS A 29 0.761 -4.534 3.495 1.00 0.00 H new ATOM 404 N THR A 30 -2.036 -4.263 3.420 1.00 0.00 N ATOM 405 CA THR A 30 -3.251 -4.995 3.112 1.00 0.00 C ATOM 406 C THR A 30 -3.001 -5.934 1.947 1.00 0.00 C ATOM 407 O THR A 30 -1.918 -5.948 1.372 1.00 0.00 O ATOM 408 CB THR A 30 -4.375 -4.015 2.742 1.00 0.00 C ATOM 409 OG1 THR A 30 -5.606 -4.698 2.563 1.00 0.00 O ATOM 410 CG2 THR A 30 -4.086 -3.267 1.459 1.00 0.00 C ATOM 0 H THR A 30 -1.528 -3.929 2.601 1.00 0.00 H new ATOM 0 HA THR A 30 -3.548 -5.571 3.988 1.00 0.00 H new ATOM 0 HB THR A 30 -4.437 -3.309 3.570 1.00 0.00 H new ATOM 0 HG1 THR A 30 -6.317 -4.048 2.382 1.00 0.00 H new ATOM 0 HG21 THR A 30 -4.910 -2.587 1.241 1.00 0.00 H new ATOM 0 HG22 THR A 30 -3.164 -2.696 1.570 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.976 -3.978 0.640 1.00 0.00 H new ATOM 418 N SER A 31 -4.016 -6.681 1.586 1.00 0.00 N ATOM 419 CA SER A 31 -3.943 -7.592 0.468 1.00 0.00 C ATOM 420 C SER A 31 -5.136 -7.321 -0.441 1.00 0.00 C ATOM 421 O SER A 31 -5.510 -8.140 -1.279 1.00 0.00 O ATOM 422 CB SER A 31 -3.932 -9.034 0.983 1.00 0.00 C ATOM 423 OG SER A 31 -5.038 -9.273 1.850 1.00 0.00 O ATOM 0 H SER A 31 -4.919 -6.675 2.060 1.00 0.00 H new ATOM 0 HA SER A 31 -3.026 -7.444 -0.103 1.00 0.00 H new ATOM 0 HB2 SER A 31 -3.969 -9.725 0.141 1.00 0.00 H new ATOM 0 HB3 SER A 31 -3.000 -9.228 1.514 1.00 0.00 H new ATOM 0 HG SER A 31 -5.012 -10.200 2.166 1.00 0.00 H new ATOM 429 N ALA A 32 -5.728 -6.140 -0.235 1.00 0.00 N ATOM 430 CA ALA A 32 -6.895 -5.688 -0.984 1.00 0.00 C ATOM 431 C ALA A 32 -6.613 -5.580 -2.468 1.00 0.00 C ATOM 432 O ALA A 32 -5.528 -5.173 -2.878 1.00 0.00 O ATOM 433 CB ALA A 32 -7.356 -4.332 -0.450 1.00 0.00 C ATOM 0 H ALA A 32 -5.405 -5.469 0.462 1.00 0.00 H new ATOM 0 HA ALA A 32 -7.680 -6.432 -0.850 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -8.228 -3.997 -1.012 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -7.617 -4.426 0.604 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -6.552 -3.605 -0.561 1.00 0.00 H new ATOM 439 N GLY A 33 -7.609 -5.931 -3.267 1.00 0.00 N ATOM 440 CA GLY A 33 -7.473 -5.852 -4.703 1.00 0.00 C ATOM 441 C GLY A 33 -6.579 -6.927 -5.286 1.00 0.00 C ATOM 442 O GLY A 33 -6.445 -7.028 -6.506 1.00 0.00 O ATOM 0 H GLY A 33 -8.514 -6.271 -2.942 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -8.461 -5.926 -5.158 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -7.072 -4.874 -4.969 1.00 0.00 H new ATOM 446 N ARG A 34 -5.952 -7.728 -4.432 1.00 0.00 N ATOM 447 CA ARG A 34 -5.067 -8.770 -4.912 1.00 0.00 C ATOM 448 C ARG A 34 -5.745 -10.129 -4.897 1.00 0.00 C ATOM 449 O ARG A 34 -6.691 -10.361 -4.136 1.00 0.00 O ATOM 450 CB ARG A 34 -3.791 -8.816 -4.075 1.00 0.00 C ATOM 451 CG ARG A 34 -3.088 -7.477 -3.949 1.00 0.00 C ATOM 452 CD ARG A 34 -1.576 -7.653 -3.955 1.00 0.00 C ATOM 453 NE ARG A 34 -1.130 -8.420 -5.110 1.00 0.00 N ATOM 454 CZ ARG A 34 -1.131 -7.957 -6.360 1.00 0.00 C ATOM 455 NH1 ARG A 34 -1.539 -6.718 -6.613 1.00 0.00 N ATOM 456 NH2 ARG A 34 -0.728 -8.733 -7.352 1.00 0.00 N ATOM 0 H ARG A 34 -6.041 -7.674 -3.417 1.00 0.00 H new ATOM 0 HA ARG A 34 -4.810 -8.531 -5.944 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -4.036 -9.182 -3.078 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -3.103 -9.536 -4.519 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -3.385 -6.827 -4.772 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -3.397 -6.985 -3.027 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -1.095 -6.675 -3.960 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -1.264 -8.157 -3.040 1.00 0.00 H new ATOM 0 HE ARG A 34 -0.796 -9.371 -4.953 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -1.853 -6.118 -5.850 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -1.539 -6.366 -7.571 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -0.417 -9.685 -7.160 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -0.729 -8.379 -8.309 1.00 0.00 H new ATOM 500 N LYS A 38 0.704 -11.701 -2.081 1.00 0.00 N ATOM 501 CA LYS A 38 1.547 -10.632 -1.566 1.00 0.00 C ATOM 502 C LYS A 38 0.738 -9.476 -1.013 1.00 0.00 C ATOM 503 O LYS A 38 -0.202 -9.001 -1.650 1.00 0.00 O ATOM 504 CB LYS A 38 2.448 -10.089 -2.666 1.00 0.00 C ATOM 505 CG LYS A 38 3.133 -11.169 -3.475 1.00 0.00 C ATOM 506 CD LYS A 38 2.353 -11.511 -4.726 1.00 0.00 C ATOM 507 CE LYS A 38 3.142 -12.412 -5.661 1.00 0.00 C ATOM 508 NZ LYS A 38 2.333 -12.809 -6.845 1.00 0.00 N ATOM 0 HA LYS A 38 2.137 -11.068 -0.760 1.00 0.00 H new ATOM 0 HB2 LYS A 38 1.855 -9.466 -3.336 1.00 0.00 H new ATOM 0 HB3 LYS A 38 3.206 -9.445 -2.219 1.00 0.00 H new ATOM 0 HG2 LYS A 38 4.134 -10.838 -3.750 1.00 0.00 H new ATOM 0 HG3 LYS A 38 3.250 -12.063 -2.863 1.00 0.00 H new ATOM 0 HD2 LYS A 38 1.421 -12.004 -4.449 1.00 0.00 H new ATOM 0 HD3 LYS A 38 2.085 -10.593 -5.248 1.00 0.00 H new ATOM 0 HE2 LYS A 38 4.043 -11.896 -5.991 1.00 0.00 H new ATOM 0 HE3 LYS A 38 3.464 -13.304 -5.123 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 2.901 -13.423 -7.463 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 1.485 -13.323 -6.530 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 2.047 -11.959 -7.371 1.00 0.00 H new ATOM 522 N MET A 39 1.133 -8.987 0.149 1.00 0.00 N ATOM 523 CA MET A 39 0.464 -7.854 0.738 1.00 0.00 C ATOM 524 C MET A 39 1.150 -6.588 0.245 1.00 0.00 C ATOM 525 O MET A 39 2.302 -6.628 -0.180 1.00 0.00 O ATOM 526 CB MET A 39 0.489 -7.927 2.262 1.00 0.00 C ATOM 527 CG MET A 39 0.021 -9.265 2.819 1.00 0.00 C ATOM 528 SD MET A 39 -0.182 -9.248 4.612 1.00 0.00 S ATOM 529 CE MET A 39 -1.481 -8.028 4.810 1.00 0.00 C ATOM 0 H MET A 39 1.910 -9.358 0.696 1.00 0.00 H new ATOM 0 HA MET A 39 -0.584 -7.852 0.438 1.00 0.00 H new ATOM 0 HB2 MET A 39 1.504 -7.734 2.609 1.00 0.00 H new ATOM 0 HB3 MET A 39 -0.142 -7.135 2.665 1.00 0.00 H new ATOM 0 HG2 MET A 39 -0.927 -9.535 2.354 1.00 0.00 H new ATOM 0 HG3 MET A 39 0.740 -10.037 2.547 1.00 0.00 H new ATOM 0 HE1 MET A 39 -2.003 -8.202 5.751 1.00 0.00 H new ATOM 0 HE2 MET A 39 -1.044 -7.029 4.816 1.00 0.00 H new ATOM 0 HE3 MET A 39 -2.187 -8.110 3.983 1.00 0.00 H new ATOM 539 N TRP A 40 0.447 -5.476 0.269 1.00 0.00 N ATOM 540 CA TRP A 40 1.004 -4.224 -0.215 1.00 0.00 C ATOM 541 C TRP A 40 0.525 -3.041 0.625 1.00 0.00 C ATOM 542 O TRP A 40 -0.147 -3.207 1.642 1.00 0.00 O ATOM 543 CB TRP A 40 0.573 -4.003 -1.666 1.00 0.00 C ATOM 544 CG TRP A 40 -0.914 -3.954 -1.809 1.00 0.00 C ATOM 545 CD1 TRP A 40 -1.796 -4.993 -1.716 1.00 0.00 C ATOM 546 CD2 TRP A 40 -1.698 -2.783 -2.021 1.00 0.00 C ATOM 547 NE1 TRP A 40 -3.076 -4.533 -1.864 1.00 0.00 N ATOM 548 CE2 TRP A 40 -3.043 -3.181 -2.053 1.00 0.00 C ATOM 549 CE3 TRP A 40 -1.392 -1.439 -2.188 1.00 0.00 C ATOM 550 CZ2 TRP A 40 -4.074 -2.280 -2.240 1.00 0.00 C ATOM 551 CZ3 TRP A 40 -2.419 -0.543 -2.377 1.00 0.00 C ATOM 552 CH2 TRP A 40 -3.748 -0.966 -2.399 1.00 0.00 C ATOM 0 H TRP A 40 -0.509 -5.410 0.617 1.00 0.00 H new ATOM 0 HA TRP A 40 2.090 -4.287 -0.142 1.00 0.00 H new ATOM 0 HB2 TRP A 40 1.003 -3.071 -2.034 1.00 0.00 H new ATOM 0 HB3 TRP A 40 0.970 -4.805 -2.288 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -1.523 -6.025 -1.550 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -3.919 -5.107 -1.837 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -0.366 -1.103 -2.170 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -5.103 -2.606 -2.260 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -2.192 0.505 -2.510 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -4.533 -0.239 -2.545 1.00 0.00 H new ATOM 563 N CYS A 41 0.850 -1.848 0.158 1.00 0.00 N ATOM 564 CA CYS A 41 0.447 -0.609 0.802 1.00 0.00 C ATOM 565 C CYS A 41 0.521 0.524 -0.211 1.00 0.00 C ATOM 566 O CYS A 41 1.441 0.574 -1.025 1.00 0.00 O ATOM 567 CB CYS A 41 1.314 -0.303 2.024 1.00 0.00 C ATOM 568 SG CYS A 41 3.072 -0.743 1.835 1.00 0.00 S ATOM 0 H CYS A 41 1.406 -1.710 -0.686 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.578 -0.715 1.158 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.241 0.761 2.248 1.00 0.00 H new ATOM 0 HB3 CYS A 41 0.909 -0.838 2.883 1.00 0.00 H new ATOM 573 N ALA A 42 -0.460 1.415 -0.187 1.00 0.00 N ATOM 574 CA ALA A 42 -0.486 2.520 -1.137 1.00 0.00 C ATOM 575 C ALA A 42 0.574 3.545 -0.822 1.00 0.00 C ATOM 576 O ALA A 42 1.016 3.680 0.319 1.00 0.00 O ATOM 577 CB ALA A 42 -1.846 3.190 -1.176 1.00 0.00 C ATOM 0 H ALA A 42 -1.240 1.397 0.471 1.00 0.00 H new ATOM 0 HA ALA A 42 -0.279 2.093 -2.118 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -1.828 4.009 -1.895 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -2.601 2.463 -1.473 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -2.088 3.581 -0.187 1.00 0.00 H new ATOM 583 N THR A 43 0.965 4.276 -1.844 1.00 0.00 N ATOM 584 CA THR A 43 1.969 5.311 -1.701 1.00 0.00 C ATOM 585 C THR A 43 1.296 6.680 -1.654 1.00 0.00 C ATOM 586 O THR A 43 1.946 7.729 -1.709 1.00 0.00 O ATOM 587 CB THR A 43 2.986 5.188 -2.838 1.00 0.00 C ATOM 588 OG1 THR A 43 2.384 5.404 -4.105 1.00 0.00 O ATOM 589 CG2 THR A 43 3.612 3.813 -2.874 1.00 0.00 C ATOM 0 H THR A 43 0.600 4.172 -2.791 1.00 0.00 H new ATOM 0 HA THR A 43 2.512 5.193 -0.763 1.00 0.00 H new ATOM 0 HB THR A 43 3.743 5.948 -2.643 1.00 0.00 H new ATOM 0 HG1 THR A 43 3.062 5.320 -4.808 1.00 0.00 H new ATOM 0 HG21 THR A 43 4.329 3.761 -3.693 1.00 0.00 H new ATOM 0 HG22 THR A 43 4.124 3.622 -1.931 1.00 0.00 H new ATOM 0 HG23 THR A 43 2.835 3.063 -3.024 1.00 0.00 H new ATOM 597 N THR A 44 -0.023 6.640 -1.514 1.00 0.00 N ATOM 598 CA THR A 44 -0.843 7.833 -1.414 1.00 0.00 C ATOM 599 C THR A 44 -1.819 7.667 -0.250 1.00 0.00 C ATOM 600 O THR A 44 -2.190 6.542 0.089 1.00 0.00 O ATOM 601 CB THR A 44 -1.606 8.067 -2.726 1.00 0.00 C ATOM 602 OG1 THR A 44 -2.278 6.886 -3.140 1.00 0.00 O ATOM 603 CG2 THR A 44 -0.717 8.504 -3.870 1.00 0.00 C ATOM 0 H THR A 44 -0.554 5.771 -1.467 1.00 0.00 H new ATOM 0 HA THR A 44 -0.208 8.700 -1.234 1.00 0.00 H new ATOM 0 HB THR A 44 -2.311 8.868 -2.503 1.00 0.00 H new ATOM 0 HG1 THR A 44 -3.245 7.010 -3.045 1.00 0.00 H new ATOM 0 HG21 THR A 44 -1.322 8.651 -4.765 1.00 0.00 H new ATOM 0 HG22 THR A 44 -0.222 9.439 -3.609 1.00 0.00 H new ATOM 0 HG23 THR A 44 0.033 7.737 -4.061 1.00 0.00 H new ATOM 611 N ALA A 45 -2.227 8.779 0.363 1.00 0.00 N ATOM 612 CA ALA A 45 -3.163 8.730 1.492 1.00 0.00 C ATOM 613 C ALA A 45 -4.470 8.040 1.102 1.00 0.00 C ATOM 614 O ALA A 45 -5.092 7.354 1.909 1.00 0.00 O ATOM 615 CB ALA A 45 -3.435 10.128 2.024 1.00 0.00 C ATOM 0 H ALA A 45 -1.928 9.718 0.101 1.00 0.00 H new ATOM 0 HA ALA A 45 -2.698 8.142 2.283 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -4.131 10.070 2.861 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -2.501 10.578 2.360 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -3.868 10.740 1.233 1.00 0.00 H new ATOM 621 N ASN A 46 -4.863 8.199 -0.152 1.00 0.00 N ATOM 622 CA ASN A 46 -6.062 7.566 -0.658 1.00 0.00 C ATOM 623 C ASN A 46 -5.710 6.785 -1.907 1.00 0.00 C ATOM 624 O ASN A 46 -5.197 7.343 -2.880 1.00 0.00 O ATOM 625 CB ASN A 46 -7.153 8.596 -0.956 1.00 0.00 C ATOM 626 CG ASN A 46 -8.453 7.949 -1.367 1.00 0.00 C ATOM 627 OD1 ASN A 46 -8.551 7.347 -2.427 1.00 0.00 O ATOM 628 ND2 ASN A 46 -9.453 8.050 -0.512 1.00 0.00 N ATOM 0 H ASN A 46 -4.363 8.765 -0.838 1.00 0.00 H new ATOM 0 HA ASN A 46 -6.456 6.891 0.102 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -7.319 9.212 -0.072 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -6.814 9.262 -1.750 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -10.351 7.616 -0.724 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -9.328 8.562 0.361 1.00 0.00 H new ATOM 635 N TYR A 47 -5.949 5.491 -1.864 1.00 0.00 N ATOM 636 CA TYR A 47 -5.625 4.625 -2.986 1.00 0.00 C ATOM 637 C TYR A 47 -6.747 4.573 -4.022 1.00 0.00 C ATOM 638 O TYR A 47 -6.491 4.404 -5.204 1.00 0.00 O ATOM 639 CB TYR A 47 -5.297 3.215 -2.493 1.00 0.00 C ATOM 640 CG TYR A 47 -4.761 2.325 -3.584 1.00 0.00 C ATOM 641 CD1 TYR A 47 -3.452 2.452 -4.015 1.00 0.00 C ATOM 642 CD2 TYR A 47 -5.561 1.373 -4.195 1.00 0.00 C ATOM 643 CE1 TYR A 47 -2.955 1.654 -5.018 1.00 0.00 C ATOM 644 CE2 TYR A 47 -5.065 0.571 -5.200 1.00 0.00 C ATOM 645 CZ TYR A 47 -3.768 0.713 -5.608 1.00 0.00 C ATOM 646 OH TYR A 47 -3.282 -0.087 -6.608 1.00 0.00 O ATOM 0 H TYR A 47 -6.366 5.013 -1.066 1.00 0.00 H new ATOM 0 HA TYR A 47 -4.749 5.050 -3.477 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -4.564 3.278 -1.689 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -6.195 2.764 -2.071 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -2.811 3.190 -3.556 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -6.587 1.258 -3.879 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -1.931 1.765 -5.342 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -5.700 -0.169 -5.665 1.00 0.00 H new ATOM 0 HH TYR A 47 -2.304 -0.125 -6.551 1.00 0.00 H new ATOM 656 N ASP A 48 -7.984 4.709 -3.577 1.00 0.00 N ATOM 657 CA ASP A 48 -9.132 4.666 -4.477 1.00 0.00 C ATOM 658 C ASP A 48 -9.098 5.779 -5.528 1.00 0.00 C ATOM 659 O ASP A 48 -9.623 5.616 -6.634 1.00 0.00 O ATOM 660 CB ASP A 48 -10.424 4.765 -3.668 1.00 0.00 C ATOM 661 CG ASP A 48 -10.843 3.438 -3.083 1.00 0.00 C ATOM 662 OD1 ASP A 48 -11.176 2.524 -3.863 1.00 0.00 O ATOM 663 OD2 ASP A 48 -10.831 3.305 -1.845 1.00 0.00 O ATOM 0 H ASP A 48 -8.223 4.851 -2.596 1.00 0.00 H new ATOM 0 HA ASP A 48 -9.089 3.716 -5.009 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -10.290 5.487 -2.863 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -11.221 5.144 -4.307 1.00 0.00 H new ATOM 668 N ASP A 49 -8.517 6.912 -5.162 1.00 0.00 N ATOM 669 CA ASP A 49 -8.441 8.076 -6.043 1.00 0.00 C ATOM 670 C ASP A 49 -7.175 8.118 -6.903 1.00 0.00 C ATOM 671 O ASP A 49 -7.241 8.448 -8.087 1.00 0.00 O ATOM 672 CB ASP A 49 -8.515 9.358 -5.214 1.00 0.00 C ATOM 673 CG ASP A 49 -9.924 9.713 -4.789 1.00 0.00 C ATOM 674 OD1 ASP A 49 -10.555 8.922 -4.062 1.00 0.00 O ATOM 675 OD2 ASP A 49 -10.396 10.798 -5.176 1.00 0.00 O ATOM 0 H ASP A 49 -8.085 7.054 -4.249 1.00 0.00 H new ATOM 0 HA ASP A 49 -9.289 7.994 -6.724 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -7.892 9.246 -4.327 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -8.099 10.182 -5.793 1.00 0.00 H new ATOM 680 N ASP A 50 -6.015 7.851 -6.305 1.00 0.00 N ATOM 681 CA ASP A 50 -4.749 7.930 -7.041 1.00 0.00 C ATOM 682 C ASP A 50 -4.212 6.576 -7.498 1.00 0.00 C ATOM 683 O ASP A 50 -3.388 6.526 -8.412 1.00 0.00 O ATOM 684 CB ASP A 50 -3.692 8.649 -6.203 1.00 0.00 C ATOM 685 CG ASP A 50 -3.819 10.149 -6.310 1.00 0.00 C ATOM 686 OD1 ASP A 50 -3.662 10.669 -7.431 1.00 0.00 O ATOM 687 OD2 ASP A 50 -4.081 10.809 -5.284 1.00 0.00 O ATOM 0 H ASP A 50 -5.923 7.581 -5.326 1.00 0.00 H new ATOM 0 HA ASP A 50 -4.966 8.497 -7.946 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -3.789 8.349 -5.160 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -2.698 8.344 -6.531 1.00 0.00 H new ATOM 692 N ARG A 51 -4.695 5.502 -6.889 1.00 0.00 N ATOM 693 CA ARG A 51 -4.297 4.137 -7.223 1.00 0.00 C ATOM 694 C ARG A 51 -2.798 3.934 -7.435 1.00 0.00 C ATOM 695 O ARG A 51 -2.370 3.322 -8.418 1.00 0.00 O ATOM 696 CB ARG A 51 -5.092 3.672 -8.426 1.00 0.00 C ATOM 697 CG ARG A 51 -6.576 3.809 -8.183 1.00 0.00 C ATOM 698 CD ARG A 51 -7.365 2.673 -8.788 1.00 0.00 C ATOM 699 NE ARG A 51 -7.625 2.850 -10.222 1.00 0.00 N ATOM 700 CZ ARG A 51 -6.759 2.574 -11.196 1.00 0.00 C ATOM 701 NH1 ARG A 51 -5.601 1.986 -10.929 1.00 0.00 N ATOM 702 NH2 ARG A 51 -7.090 2.842 -12.449 1.00 0.00 N ATOM 0 H ARG A 51 -5.384 5.553 -6.138 1.00 0.00 H new ATOM 0 HA ARG A 51 -4.525 3.524 -6.351 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -4.808 4.256 -9.301 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -4.851 2.632 -8.645 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -6.764 3.847 -7.110 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -6.924 4.753 -8.601 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -6.822 1.740 -8.636 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -8.315 2.578 -8.262 1.00 0.00 H new ATOM 0 HE ARG A 51 -8.539 3.212 -10.493 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -5.364 1.739 -9.968 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -4.947 1.780 -11.684 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -7.999 3.255 -12.659 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -6.436 2.636 -13.204 1.00 0.00 H new ATOM 716 N LYS A 52 -2.006 4.386 -6.475 1.00 0.00 N ATOM 717 CA LYS A 52 -0.567 4.189 -6.525 1.00 0.00 C ATOM 718 C LYS A 52 -0.182 3.287 -5.373 1.00 0.00 C ATOM 719 O LYS A 52 -0.478 3.581 -4.214 1.00 0.00 O ATOM 720 CB LYS A 52 0.183 5.515 -6.484 1.00 0.00 C ATOM 721 CG LYS A 52 0.095 6.285 -7.791 1.00 0.00 C ATOM 722 CD LYS A 52 0.858 7.596 -7.725 1.00 0.00 C ATOM 723 CE LYS A 52 0.934 8.250 -9.097 1.00 0.00 C ATOM 724 NZ LYS A 52 1.527 7.334 -10.109 1.00 0.00 N ATOM 0 H LYS A 52 -2.336 4.891 -5.653 1.00 0.00 H new ATOM 0 HA LYS A 52 -0.288 3.720 -7.468 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -0.219 6.129 -5.678 1.00 0.00 H new ATOM 0 HB3 LYS A 52 1.231 5.327 -6.249 1.00 0.00 H new ATOM 0 HG2 LYS A 52 0.493 5.673 -8.601 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -0.951 6.484 -8.026 1.00 0.00 H new ATOM 0 HD2 LYS A 52 0.369 8.271 -7.023 1.00 0.00 H new ATOM 0 HD3 LYS A 52 1.864 7.417 -7.347 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -0.066 8.546 -9.415 1.00 0.00 H new ATOM 0 HE3 LYS A 52 1.531 9.160 -9.034 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 1.935 7.892 -10.886 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 2.273 6.762 -9.664 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 0.788 6.707 -10.485 1.00 0.00 H new ATOM 738 N TRP A 53 0.389 2.142 -5.698 1.00 0.00 N ATOM 739 CA TRP A 53 0.700 1.156 -4.684 1.00 0.00 C ATOM 740 C TRP A 53 2.104 0.573 -4.776 1.00 0.00 C ATOM 741 O TRP A 53 2.875 0.845 -5.701 1.00 0.00 O ATOM 742 CB TRP A 53 -0.315 0.029 -4.801 1.00 0.00 C ATOM 743 CG TRP A 53 -0.198 -0.749 -6.058 1.00 0.00 C ATOM 744 CD1 TRP A 53 -0.464 -0.358 -7.339 1.00 0.00 C ATOM 745 CD2 TRP A 53 0.238 -2.079 -6.123 1.00 0.00 C ATOM 746 NE1 TRP A 53 -0.210 -1.399 -8.199 1.00 0.00 N ATOM 747 CE2 TRP A 53 0.227 -2.475 -7.464 1.00 0.00 C ATOM 748 CE3 TRP A 53 0.638 -2.959 -5.147 1.00 0.00 C ATOM 749 CZ2 TRP A 53 0.614 -3.753 -7.855 1.00 0.00 C ATOM 750 CZ3 TRP A 53 1.024 -4.230 -5.518 1.00 0.00 C ATOM 751 CH2 TRP A 53 1.009 -4.619 -6.867 1.00 0.00 C ATOM 0 H TRP A 53 0.645 1.875 -6.649 1.00 0.00 H new ATOM 0 HA TRP A 53 0.654 1.665 -3.721 1.00 0.00 H new ATOM 0 HB2 TRP A 53 -0.195 -0.646 -3.954 1.00 0.00 H new ATOM 0 HB3 TRP A 53 -1.319 0.448 -4.735 1.00 0.00 H new ATOM 0 HD1 TRP A 53 -0.819 0.619 -7.631 1.00 0.00 H new ATOM 0 HE1 TRP A 53 -0.326 -1.377 -9.212 1.00 0.00 H new ATOM 0 HE3 TRP A 53 0.650 -2.661 -4.109 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 0.604 -4.051 -8.893 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 1.341 -4.934 -4.763 1.00 0.00 H new ATOM 0 HH2 TRP A 53 1.315 -5.620 -7.132 1.00 0.00 H new ATOM 762 N GLY A 54 2.379 -0.268 -3.792 1.00 0.00 N ATOM 763 CA GLY A 54 3.633 -0.972 -3.674 1.00 0.00 C ATOM 764 C GLY A 54 3.495 -2.066 -2.635 1.00 0.00 C ATOM 765 O GLY A 54 2.811 -1.875 -1.639 1.00 0.00 O ATOM 0 H GLY A 54 1.721 -0.480 -3.042 1.00 0.00 H new ATOM 0 HA2 GLY A 54 3.915 -1.401 -4.636 1.00 0.00 H new ATOM 0 HA3 GLY A 54 4.426 -0.281 -3.389 1.00 0.00 H new ATOM 769 N PHE A 55 4.118 -3.208 -2.867 1.00 0.00 N ATOM 770 CA PHE A 55 4.051 -4.337 -1.954 1.00 0.00 C ATOM 771 C PHE A 55 4.613 -3.995 -0.576 1.00 0.00 C ATOM 772 O PHE A 55 5.410 -3.071 -0.420 1.00 0.00 O ATOM 773 CB PHE A 55 4.804 -5.532 -2.536 1.00 0.00 C ATOM 774 CG PHE A 55 4.075 -6.241 -3.644 1.00 0.00 C ATOM 775 CD1 PHE A 55 2.728 -6.518 -3.524 1.00 0.00 C ATOM 776 CD2 PHE A 55 4.742 -6.662 -4.782 1.00 0.00 C ATOM 777 CE1 PHE A 55 2.053 -7.201 -4.516 1.00 0.00 C ATOM 778 CE2 PHE A 55 4.070 -7.340 -5.783 1.00 0.00 C ATOM 779 CZ PHE A 55 2.724 -7.613 -5.647 1.00 0.00 C ATOM 0 H PHE A 55 4.687 -3.380 -3.696 1.00 0.00 H new ATOM 0 HA PHE A 55 2.998 -4.591 -1.830 1.00 0.00 H new ATOM 0 HB2 PHE A 55 5.769 -5.191 -2.911 1.00 0.00 H new ATOM 0 HB3 PHE A 55 5.007 -6.244 -1.736 1.00 0.00 H new ATOM 0 HD1 PHE A 55 2.195 -6.196 -2.642 1.00 0.00 H new ATOM 0 HD2 PHE A 55 5.797 -6.459 -4.889 1.00 0.00 H new ATOM 0 HE1 PHE A 55 1.000 -7.412 -4.406 1.00 0.00 H new ATOM 0 HE2 PHE A 55 4.598 -7.656 -6.671 1.00 0.00 H new ATOM 0 HZ PHE A 55 2.198 -8.148 -6.424 1.00 0.00 H new ATOM 789 N CYS A 56 4.182 -4.761 0.418 1.00 0.00 N ATOM 790 CA CYS A 56 4.621 -4.572 1.792 1.00 0.00 C ATOM 791 C CYS A 56 6.041 -5.098 1.964 1.00 0.00 C ATOM 792 O CYS A 56 6.295 -6.291 1.777 1.00 0.00 O ATOM 793 CB CYS A 56 3.672 -5.316 2.738 1.00 0.00 C ATOM 794 SG CYS A 56 3.814 -4.824 4.488 1.00 0.00 S ATOM 0 H CYS A 56 3.521 -5.528 0.294 1.00 0.00 H new ATOM 0 HA CYS A 56 4.609 -3.508 2.029 1.00 0.00 H new ATOM 0 HB2 CYS A 56 2.646 -5.150 2.409 1.00 0.00 H new ATOM 0 HB3 CYS A 56 3.863 -6.386 2.657 1.00 0.00 H new