USER MOD reduce.3.24.130724 H: found=0, std=0, add=575, rem=0, adj=24 USER MOD reduce.3.24.130724 removed 566 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 61 CYS SG : rot -160:sc= -0.185 USER MOD Set 1.2: A 71 TYR OH : rot 178:sc= 0.391 USER MOD Set 1.3: A 80 HIS : no HE2:sc= 1.02 K(o=-0.87,f=-14!) USER MOD Set 1.4: A 85 HIS : no HD1:sc= -2.1! C(o=-0.87!,f=-9.1!) USER MOD Set 2.1: A 53 CYS SG : rot 180:sc= 0 USER MOD Set 2.2: A 57 SER OG : rot 180:sc= 0 USER MOD Set 3.1: A 20 CYS SG : rot -97:sc= 0.832! USER MOD Set 3.2: A 22 HIS : no HD1:sc= -5.37! C(o=-6.3!,f=-31!) USER MOD Set 3.3: A 40 CYS SG : rot 1:sc= 1.2 USER MOD Set 3.4: A 43 CYS SG : rot 155:sc= -2.97! USER MOD Set 4.1: A 4 CYS SG : rot -165:sc= 2.14 USER MOD Set 4.2: A 7 CYS SG : rot 167:sc= 2.1 USER MOD Set 4.3: A 25 CYS SG : rot 15:sc= -2.38! USER MOD Set 4.4: A 28 CYS SG : rot 155:sc= -1.47! USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ -109:sc= -0.343 (180deg=-0.998) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 MET CE :methyl -161:sc= -0.0665 (180deg=-0.361) USER MOD Single : A 21 LYS NZ :NH3+ -116:sc= -3.32! (180deg=-6.48!) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 HIS : no HD1:sc= -2.46 X(o=-2.5,f=-2.9!) USER MOD Single : A 34 LYS NZ :NH3+ 155:sc=-0.00533 (180deg=-0.35) USER MOD Single : A 39 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 44 SER OG : rot -45:sc= 0.366 USER MOD Single : A 48 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 54 THR OG1 : rot 180:sc= -0.208 USER MOD Single : A 60 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 70 THR OG1 : rot 180:sc= 0.113 USER MOD Single : A 73 SER OG : rot 180:sc= -0.574 USER MOD Single : A 74 GLN :FLIP amide:sc= -0.342 F(o=-2.5,f=-0.34) USER MOD Single : A 78 GLN : amide:sc= -0.97 X(o=-0.97,f=-0.59) USER MOD Single : A 82 ASN :FLIP amide:sc= -0.943 F(o=-2.5,f=-0.94) USER MOD Single : A 83 HIS : no HD1:sc= -3.04! C(o=-3!,f=-2.6!) USER MOD ----------------------------------------------------------------- ATOM 37 N PHE A 3 -11.750 -11.093 5.314 1.00 0.00 N ATOM 38 CA PHE A 3 -11.893 -11.957 4.113 1.00 0.00 C ATOM 39 C PHE A 3 -11.551 -11.131 2.872 1.00 0.00 C ATOM 40 O PHE A 3 -12.335 -10.321 2.418 1.00 0.00 O ATOM 41 CB PHE A 3 -13.333 -12.465 4.012 1.00 0.00 C ATOM 42 CG PHE A 3 -13.338 -13.840 3.385 1.00 0.00 C ATOM 43 CD1 PHE A 3 -12.900 -14.947 4.123 1.00 0.00 C ATOM 44 CD2 PHE A 3 -13.779 -14.008 2.067 1.00 0.00 C ATOM 45 CE1 PHE A 3 -12.904 -16.221 3.542 1.00 0.00 C ATOM 46 CE2 PHE A 3 -13.783 -15.282 1.487 1.00 0.00 C ATOM 47 CZ PHE A 3 -13.346 -16.389 2.224 1.00 0.00 C ATOM 0 HA PHE A 3 -11.221 -12.812 4.188 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -13.787 -12.503 5.002 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -13.931 -11.778 3.413 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -12.559 -14.818 5.140 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -14.116 -13.155 1.498 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -12.566 -17.075 4.111 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -14.123 -15.411 0.470 1.00 0.00 H new ATOM 0 HZ PHE A 3 -13.350 -17.372 1.776 1.00 0.00 H new ATOM 57 N CYS A 4 -10.379 -11.315 2.332 1.00 0.00 N ATOM 58 CA CYS A 4 -9.972 -10.530 1.132 1.00 0.00 C ATOM 59 C CYS A 4 -11.109 -10.510 0.115 1.00 0.00 C ATOM 60 O CYS A 4 -11.854 -11.460 -0.023 1.00 0.00 O ATOM 61 CB CYS A 4 -8.742 -11.174 0.494 1.00 0.00 C ATOM 62 SG CYS A 4 -8.132 -10.115 -0.842 1.00 0.00 S ATOM 0 H CYS A 4 -9.682 -11.978 2.671 1.00 0.00 H new ATOM 0 HA CYS A 4 -9.739 -9.510 1.437 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -7.963 -11.318 1.243 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -8.995 -12.160 0.104 1.00 0.00 H new ATOM 0 HG CYS A 4 -7.298 -10.785 -1.581 1.00 0.00 H new ATOM 67 N ASP A 5 -11.245 -9.430 -0.601 1.00 0.00 N ATOM 68 CA ASP A 5 -12.327 -9.340 -1.613 1.00 0.00 C ATOM 69 C ASP A 5 -11.807 -9.841 -2.960 1.00 0.00 C ATOM 70 O ASP A 5 -12.562 -10.322 -3.781 1.00 0.00 O ATOM 71 CB ASP A 5 -12.781 -7.884 -1.749 1.00 0.00 C ATOM 72 CG ASP A 5 -12.582 -7.421 -3.194 1.00 0.00 C ATOM 73 OD1 ASP A 5 -11.463 -7.074 -3.535 1.00 0.00 O ATOM 74 OD2 ASP A 5 -13.552 -7.423 -3.934 1.00 0.00 O ATOM 0 H ASP A 5 -10.651 -8.604 -0.527 1.00 0.00 H new ATOM 0 HA ASP A 5 -13.171 -9.954 -1.298 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -13.830 -7.791 -1.467 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -12.211 -7.249 -1.071 1.00 0.00 H new ATOM 79 N LYS A 6 -10.524 -9.728 -3.200 1.00 0.00 N ATOM 80 CA LYS A 6 -9.972 -10.195 -4.502 1.00 0.00 C ATOM 81 C LYS A 6 -9.449 -11.627 -4.373 1.00 0.00 C ATOM 82 O LYS A 6 -9.591 -12.430 -5.275 1.00 0.00 O ATOM 83 CB LYS A 6 -8.828 -9.273 -4.928 1.00 0.00 C ATOM 84 CG LYS A 6 -9.214 -8.537 -6.212 1.00 0.00 C ATOM 85 CD LYS A 6 -9.299 -9.533 -7.370 1.00 0.00 C ATOM 86 CE LYS A 6 -10.635 -9.362 -8.094 1.00 0.00 C ATOM 87 NZ LYS A 6 -10.707 -10.318 -9.235 1.00 0.00 N ATOM 0 H LYS A 6 -9.841 -9.334 -2.553 1.00 0.00 H new ATOM 0 HA LYS A 6 -10.764 -10.173 -5.251 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -8.612 -8.556 -4.136 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -7.920 -9.854 -5.089 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -10.172 -8.034 -6.081 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -8.477 -7.766 -6.436 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -8.474 -9.371 -8.064 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -9.205 -10.552 -6.995 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -11.460 -9.540 -7.404 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -10.737 -8.339 -8.456 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -11.615 -10.202 -9.728 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -9.927 -10.128 -9.897 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -10.629 -11.292 -8.878 1.00 0.00 H new ATOM 101 N CYS A 7 -8.832 -11.950 -3.269 1.00 0.00 N ATOM 102 CA CYS A 7 -8.284 -13.325 -3.092 1.00 0.00 C ATOM 103 C CYS A 7 -9.275 -14.201 -2.321 1.00 0.00 C ATOM 104 O CYS A 7 -9.313 -15.405 -2.492 1.00 0.00 O ATOM 105 CB CYS A 7 -6.969 -13.246 -2.317 1.00 0.00 C ATOM 106 SG CYS A 7 -6.130 -11.697 -2.726 1.00 0.00 S ATOM 0 H CYS A 7 -8.684 -11.320 -2.481 1.00 0.00 H new ATOM 0 HA CYS A 7 -8.114 -13.767 -4.074 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -7.161 -13.298 -1.245 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -6.333 -14.095 -2.568 1.00 0.00 H new ATOM 0 HG CYS A 7 -5.168 -11.487 -1.877 1.00 0.00 H new ATOM 111 N GLY A 8 -10.077 -13.616 -1.476 1.00 0.00 N ATOM 112 CA GLY A 8 -11.060 -14.430 -0.704 1.00 0.00 C ATOM 113 C GLY A 8 -10.373 -15.066 0.511 1.00 0.00 C ATOM 114 O GLY A 8 -10.969 -15.836 1.236 1.00 0.00 O ATOM 0 H GLY A 8 -10.096 -12.614 -1.286 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -11.888 -13.801 -0.376 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -11.482 -15.207 -1.342 1.00 0.00 H new ATOM 118 N LEU A 9 -9.128 -14.747 0.743 1.00 0.00 N ATOM 119 CA LEU A 9 -8.413 -15.331 1.917 1.00 0.00 C ATOM 120 C LEU A 9 -8.555 -14.374 3.102 1.00 0.00 C ATOM 121 O LEU A 9 -8.774 -13.195 2.918 1.00 0.00 O ATOM 122 CB LEU A 9 -6.931 -15.508 1.576 1.00 0.00 C ATOM 123 CG LEU A 9 -6.673 -16.950 1.133 1.00 0.00 C ATOM 124 CD1 LEU A 9 -7.523 -17.269 -0.097 1.00 0.00 C ATOM 125 CD2 LEU A 9 -5.192 -17.116 0.785 1.00 0.00 C ATOM 0 H LEU A 9 -8.575 -14.108 0.172 1.00 0.00 H new ATOM 0 HA LEU A 9 -8.840 -16.302 2.169 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -6.645 -14.817 0.783 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -6.317 -15.269 2.444 1.00 0.00 H new ATOM 0 HG LEU A 9 -6.938 -17.631 1.942 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -7.338 -18.296 -0.411 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -8.578 -17.149 0.149 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -7.260 -16.589 -0.907 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -5.005 -18.142 0.469 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -4.930 -16.434 -0.024 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -4.585 -16.890 1.662 1.00 0.00 H new ATOM 137 N PRO A 10 -8.435 -14.861 4.310 1.00 0.00 N ATOM 138 CA PRO A 10 -8.566 -14.004 5.521 1.00 0.00 C ATOM 139 C PRO A 10 -7.573 -12.842 5.513 1.00 0.00 C ATOM 140 O PRO A 10 -6.429 -12.985 5.131 1.00 0.00 O ATOM 141 CB PRO A 10 -8.298 -14.944 6.695 1.00 0.00 C ATOM 142 CG PRO A 10 -7.686 -16.177 6.109 1.00 0.00 C ATOM 143 CD PRO A 10 -8.160 -16.259 4.659 1.00 0.00 C ATOM 0 HA PRO A 10 -9.551 -13.540 5.575 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -7.626 -14.482 7.419 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -9.222 -15.181 7.223 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -6.598 -16.129 6.158 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -7.992 -17.063 6.666 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -7.398 -16.692 4.011 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -9.051 -16.880 4.562 1.00 0.00 H new ATOM 151 N ILE A 11 -8.022 -11.686 5.905 1.00 0.00 N ATOM 152 CA ILE A 11 -7.140 -10.488 5.899 1.00 0.00 C ATOM 153 C ILE A 11 -6.309 -10.413 7.180 1.00 0.00 C ATOM 154 O ILE A 11 -5.103 -10.534 7.148 1.00 0.00 O ATOM 155 CB ILE A 11 -8.020 -9.243 5.768 1.00 0.00 C ATOM 156 CG1 ILE A 11 -8.962 -9.426 4.589 1.00 0.00 C ATOM 157 CG2 ILE A 11 -7.157 -8.012 5.510 1.00 0.00 C ATOM 158 CD1 ILE A 11 -9.870 -8.206 4.472 1.00 0.00 C ATOM 0 H ILE A 11 -8.973 -11.517 6.233 1.00 0.00 H new ATOM 0 HA ILE A 11 -6.447 -10.552 5.060 1.00 0.00 H new ATOM 0 HB ILE A 11 -8.581 -9.106 6.693 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -8.391 -9.557 3.670 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -9.561 -10.327 4.724 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -7.795 -7.133 5.419 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -6.464 -7.873 6.340 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -6.594 -8.149 4.587 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -10.546 -8.335 3.627 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -10.451 -8.095 5.388 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -9.263 -7.314 4.317 1.00 0.00 H new ATOM 170 N LYS A 12 -6.944 -10.188 8.294 1.00 0.00 N ATOM 171 CA LYS A 12 -6.212 -10.074 9.595 1.00 0.00 C ATOM 172 C LYS A 12 -5.412 -8.775 9.586 1.00 0.00 C ATOM 173 O LYS A 12 -5.227 -8.137 10.603 1.00 0.00 O ATOM 174 CB LYS A 12 -5.256 -11.261 9.816 1.00 0.00 C ATOM 175 CG LYS A 12 -5.927 -12.587 9.433 1.00 0.00 C ATOM 176 CD LYS A 12 -4.991 -13.385 8.521 1.00 0.00 C ATOM 177 CE LYS A 12 -3.669 -13.642 9.247 1.00 0.00 C ATOM 178 NZ LYS A 12 -2.587 -12.847 8.602 1.00 0.00 N ATOM 0 H LYS A 12 -7.955 -10.076 8.364 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.940 -10.079 10.406 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -4.353 -11.121 9.221 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.947 -11.294 10.861 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.158 -13.163 10.329 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -6.872 -12.396 8.925 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.456 -14.331 8.243 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -4.810 -12.835 7.597 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -3.759 -13.368 10.298 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -3.424 -14.704 9.214 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -1.947 -13.485 8.088 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -3.006 -12.167 7.936 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -2.052 -12.333 9.331 1.00 0.00 H new ATOM 192 N VAL A 13 -4.945 -8.376 8.436 1.00 0.00 N ATOM 193 CA VAL A 13 -4.167 -7.118 8.332 1.00 0.00 C ATOM 194 C VAL A 13 -4.489 -6.467 6.993 1.00 0.00 C ATOM 195 O VAL A 13 -4.274 -7.035 5.943 1.00 0.00 O ATOM 196 CB VAL A 13 -2.687 -7.409 8.365 1.00 0.00 C ATOM 197 CG1 VAL A 13 -1.966 -6.330 9.175 1.00 0.00 C ATOM 198 CG2 VAL A 13 -2.420 -8.784 8.985 1.00 0.00 C ATOM 0 H VAL A 13 -5.073 -8.876 7.556 1.00 0.00 H new ATOM 0 HA VAL A 13 -4.427 -6.467 9.167 1.00 0.00 H new ATOM 0 HB VAL A 13 -2.311 -7.410 7.342 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -0.897 -6.544 9.196 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -2.132 -5.357 8.713 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -2.354 -6.319 10.193 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -1.347 -8.974 8.999 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -2.806 -8.805 10.004 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.917 -9.553 8.393 1.00 0.00 H new ATOM 208 N TYR A 14 -5.002 -5.290 7.030 1.00 0.00 N ATOM 209 CA TYR A 14 -5.375 -4.593 5.771 1.00 0.00 C ATOM 210 C TYR A 14 -4.135 -4.247 4.954 1.00 0.00 C ATOM 211 O TYR A 14 -3.345 -3.404 5.332 1.00 0.00 O ATOM 212 CB TYR A 14 -6.120 -3.301 6.100 1.00 0.00 C ATOM 213 CG TYR A 14 -7.595 -3.577 6.303 1.00 0.00 C ATOM 214 CD1 TYR A 14 -8.021 -4.685 7.049 1.00 0.00 C ATOM 215 CD2 TYR A 14 -8.540 -2.710 5.747 1.00 0.00 C ATOM 216 CE1 TYR A 14 -9.388 -4.923 7.234 1.00 0.00 C ATOM 217 CE2 TYR A 14 -9.906 -2.945 5.934 1.00 0.00 C ATOM 218 CZ TYR A 14 -10.331 -4.052 6.676 1.00 0.00 C ATOM 219 OH TYR A 14 -11.679 -4.285 6.859 1.00 0.00 O ATOM 0 H TYR A 14 -5.186 -4.765 7.885 1.00 0.00 H new ATOM 0 HA TYR A 14 -6.011 -5.260 5.190 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -5.701 -2.852 7.000 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -5.986 -2.581 5.292 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -7.293 -5.356 7.482 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -8.214 -1.856 5.171 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -9.715 -5.778 7.807 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -10.633 -2.271 5.505 1.00 0.00 H new ATOM 0 HH TYR A 14 -12.196 -3.586 6.407 1.00 0.00 H new ATOM 229 N GLY A 15 -3.983 -4.859 3.816 1.00 0.00 N ATOM 230 CA GLY A 15 -2.826 -4.530 2.951 1.00 0.00 C ATOM 231 C GLY A 15 -3.196 -3.289 2.161 1.00 0.00 C ATOM 232 O GLY A 15 -3.638 -3.370 1.035 1.00 0.00 O ATOM 0 H GLY A 15 -4.612 -5.573 3.449 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -1.934 -4.352 3.552 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -2.598 -5.359 2.281 1.00 0.00 H new ATOM 236 N ARG A 16 -3.043 -2.148 2.763 1.00 0.00 N ATOM 237 CA ARG A 16 -3.414 -0.877 2.080 1.00 0.00 C ATOM 238 C ARG A 16 -2.514 -0.655 0.870 1.00 0.00 C ATOM 239 O ARG A 16 -1.316 -0.807 0.953 1.00 0.00 O ATOM 240 CB ARG A 16 -3.254 0.285 3.059 1.00 0.00 C ATOM 241 CG ARG A 16 -3.668 1.589 2.379 1.00 0.00 C ATOM 242 CD ARG A 16 -4.670 2.326 3.268 1.00 0.00 C ATOM 243 NE ARG A 16 -4.949 3.673 2.699 1.00 0.00 N ATOM 244 CZ ARG A 16 -4.039 4.607 2.757 1.00 0.00 C ATOM 245 NH1 ARG A 16 -2.880 4.357 3.301 1.00 0.00 N ATOM 246 NH2 ARG A 16 -4.289 5.793 2.272 1.00 0.00 N ATOM 0 H ARG A 16 -2.674 -2.037 3.707 1.00 0.00 H new ATOM 0 HA ARG A 16 -4.450 -0.935 1.745 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -3.866 0.115 3.945 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -2.219 0.351 3.395 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -2.793 2.214 2.202 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -4.113 1.380 1.406 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -5.595 1.753 3.343 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -4.272 2.423 4.278 1.00 0.00 H new ATOM 0 HE ARG A 16 -5.851 3.866 2.264 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -2.684 3.431 3.681 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -2.169 5.087 3.346 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -5.195 5.990 1.848 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -3.578 6.523 2.317 1.00 0.00 H new ATOM 260 N MET A 17 -3.090 -0.294 -0.249 1.00 0.00 N ATOM 261 CA MET A 17 -2.277 -0.060 -1.476 1.00 0.00 C ATOM 262 C MET A 17 -2.416 1.392 -1.928 1.00 0.00 C ATOM 263 O MET A 17 -3.513 1.921 -2.012 1.00 0.00 O ATOM 264 CB MET A 17 -2.775 -0.959 -2.609 1.00 0.00 C ATOM 265 CG MET A 17 -3.048 -2.366 -2.085 1.00 0.00 C ATOM 266 SD MET A 17 -3.182 -3.505 -3.484 1.00 0.00 S ATOM 267 CE MET A 17 -1.424 -3.905 -3.623 1.00 0.00 C ATOM 0 H MET A 17 -4.093 -0.151 -0.363 1.00 0.00 H new ATOM 0 HA MET A 17 -1.235 -0.283 -1.245 1.00 0.00 H new ATOM 0 HB2 MET A 17 -3.684 -0.541 -3.041 1.00 0.00 H new ATOM 0 HB3 MET A 17 -2.032 -0.998 -3.406 1.00 0.00 H new ATOM 0 HG2 MET A 17 -2.245 -2.681 -1.419 1.00 0.00 H new ATOM 0 HG3 MET A 17 -3.969 -2.378 -1.501 1.00 0.00 H new ATOM 0 HE1 MET A 17 -1.222 -4.319 -4.611 1.00 0.00 H new ATOM 0 HE2 MET A 17 -0.833 -3.000 -3.481 1.00 0.00 H new ATOM 0 HE3 MET A 17 -1.156 -4.637 -2.861 1.00 0.00 H new ATOM 277 N ILE A 18 -1.311 2.023 -2.242 1.00 0.00 N ATOM 278 CA ILE A 18 -1.342 3.436 -2.717 1.00 0.00 C ATOM 279 C ILE A 18 -0.785 3.486 -4.148 1.00 0.00 C ATOM 280 O ILE A 18 -0.044 2.612 -4.549 1.00 0.00 O ATOM 281 CB ILE A 18 -0.468 4.301 -1.801 1.00 0.00 C ATOM 282 CG1 ILE A 18 0.570 3.427 -1.113 1.00 0.00 C ATOM 283 CG2 ILE A 18 -1.334 4.974 -0.735 1.00 0.00 C ATOM 284 CD1 ILE A 18 1.542 4.307 -0.325 1.00 0.00 C ATOM 0 H ILE A 18 -0.379 1.612 -2.188 1.00 0.00 H new ATOM 0 HA ILE A 18 -2.365 3.813 -2.700 1.00 0.00 H new ATOM 0 HB ILE A 18 0.027 5.063 -2.403 1.00 0.00 H new ATOM 0 HG12 ILE A 18 0.079 2.721 -0.444 1.00 0.00 H new ATOM 0 HG13 ILE A 18 1.114 2.840 -1.853 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -0.705 5.586 -0.089 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -2.081 5.604 -1.218 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -1.834 4.211 -0.138 1.00 0.00 H new ATOM 0 HD11 ILE A 18 2.285 3.679 0.167 1.00 0.00 H new ATOM 0 HD12 ILE A 18 2.043 4.996 -1.005 1.00 0.00 H new ATOM 0 HD13 ILE A 18 0.992 4.874 0.426 1.00 0.00 H new ATOM 296 N PRO A 19 -1.130 4.493 -4.923 1.00 0.00 N ATOM 297 CA PRO A 19 -2.033 5.601 -4.504 1.00 0.00 C ATOM 298 C PRO A 19 -3.509 5.226 -4.654 1.00 0.00 C ATOM 299 O PRO A 19 -4.393 6.015 -4.382 1.00 0.00 O ATOM 300 CB PRO A 19 -1.673 6.727 -5.469 1.00 0.00 C ATOM 301 CG PRO A 19 -1.220 6.045 -6.720 1.00 0.00 C ATOM 302 CD PRO A 19 -0.678 4.671 -6.312 1.00 0.00 C ATOM 0 HA PRO A 19 -1.906 5.862 -3.453 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -2.532 7.370 -5.661 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -0.886 7.360 -5.059 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -2.047 5.940 -7.423 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -0.449 6.630 -7.220 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -1.065 3.884 -6.959 1.00 0.00 H new ATOM 0 HD3 PRO A 19 0.409 4.636 -6.383 1.00 0.00 H new ATOM 310 N CYS A 20 -3.779 4.025 -5.087 1.00 0.00 N ATOM 311 CA CYS A 20 -5.193 3.595 -5.257 1.00 0.00 C ATOM 312 C CYS A 20 -5.940 3.801 -3.942 1.00 0.00 C ATOM 313 O CYS A 20 -7.094 4.183 -3.925 1.00 0.00 O ATOM 314 CB CYS A 20 -5.230 2.115 -5.643 1.00 0.00 C ATOM 315 SG CYS A 20 -6.809 1.735 -6.439 1.00 0.00 S ATOM 0 H CYS A 20 -3.080 3.323 -5.330 1.00 0.00 H new ATOM 0 HA CYS A 20 -5.667 4.184 -6.042 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -4.406 1.884 -6.318 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -5.099 1.494 -4.757 1.00 0.00 H new ATOM 0 HG CYS A 20 -7.626 1.230 -5.563 1.00 0.00 H new ATOM 320 N LYS A 21 -5.288 3.541 -2.844 1.00 0.00 N ATOM 321 CA LYS A 21 -5.943 3.710 -1.519 1.00 0.00 C ATOM 322 C LYS A 21 -6.885 2.536 -1.286 1.00 0.00 C ATOM 323 O LYS A 21 -7.883 2.653 -0.603 1.00 0.00 O ATOM 324 CB LYS A 21 -6.733 5.018 -1.490 1.00 0.00 C ATOM 325 CG LYS A 21 -6.663 5.617 -0.084 1.00 0.00 C ATOM 326 CD LYS A 21 -7.579 6.841 -0.002 1.00 0.00 C ATOM 327 CE LYS A 21 -6.758 8.068 0.399 1.00 0.00 C ATOM 328 NZ LYS A 21 -6.211 7.872 1.770 1.00 0.00 N ATOM 0 H LYS A 21 -4.322 3.216 -2.808 1.00 0.00 H new ATOM 0 HA LYS A 21 -5.186 3.741 -0.736 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -6.325 5.719 -2.218 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -7.771 4.836 -1.770 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -6.965 4.874 0.654 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -5.637 5.901 0.151 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -8.062 7.012 -0.964 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -8.372 6.667 0.726 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -5.945 8.222 -0.310 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -7.381 8.962 0.369 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -6.617 8.584 2.411 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -6.457 6.920 2.109 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -5.176 7.975 1.749 1.00 0.00 H new ATOM 342 N HIS A 22 -6.566 1.402 -1.852 1.00 0.00 N ATOM 343 CA HIS A 22 -7.434 0.205 -1.672 1.00 0.00 C ATOM 344 C HIS A 22 -6.801 -0.710 -0.631 1.00 0.00 C ATOM 345 O HIS A 22 -5.766 -0.395 -0.088 1.00 0.00 O ATOM 346 CB HIS A 22 -7.570 -0.535 -3.001 1.00 0.00 C ATOM 347 CG HIS A 22 -8.809 -0.054 -3.699 1.00 0.00 C ATOM 348 ND1 HIS A 22 -8.780 0.489 -4.974 1.00 0.00 N ATOM 349 CD2 HIS A 22 -10.122 -0.018 -3.304 1.00 0.00 C ATOM 350 CE1 HIS A 22 -10.042 0.826 -5.300 1.00 0.00 C ATOM 351 NE2 HIS A 22 -10.896 0.537 -4.317 1.00 0.00 N ATOM 0 H HIS A 22 -5.740 1.254 -2.432 1.00 0.00 H new ATOM 0 HA HIS A 22 -8.425 0.512 -1.337 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -6.693 -0.357 -3.623 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -7.627 -1.610 -2.830 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -10.497 -0.367 -2.353 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -10.327 1.274 -6.240 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -11.904 0.691 -4.310 1.00 0.00 H new ATOM 359 N VAL A 23 -7.403 -1.835 -0.336 1.00 0.00 N ATOM 360 CA VAL A 23 -6.800 -2.739 0.685 1.00 0.00 C ATOM 361 C VAL A 23 -7.055 -4.206 0.336 1.00 0.00 C ATOM 362 O VAL A 23 -8.005 -4.547 -0.340 1.00 0.00 O ATOM 363 CB VAL A 23 -7.380 -2.434 2.074 1.00 0.00 C ATOM 364 CG1 VAL A 23 -7.770 -0.957 2.161 1.00 0.00 C ATOM 365 CG2 VAL A 23 -8.617 -3.304 2.331 1.00 0.00 C ATOM 0 H VAL A 23 -8.275 -2.162 -0.753 1.00 0.00 H new ATOM 0 HA VAL A 23 -5.724 -2.564 0.695 1.00 0.00 H new ATOM 0 HB VAL A 23 -6.623 -2.655 2.827 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -8.181 -0.747 3.148 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -6.889 -0.338 1.995 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -8.519 -0.733 1.401 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -9.021 -3.080 3.318 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -9.373 -3.095 1.574 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -8.338 -4.357 2.283 1.00 0.00 H new ATOM 375 N PHE A 24 -6.209 -5.074 0.819 1.00 0.00 N ATOM 376 CA PHE A 24 -6.376 -6.534 0.557 1.00 0.00 C ATOM 377 C PHE A 24 -5.595 -7.301 1.613 1.00 0.00 C ATOM 378 O PHE A 24 -4.789 -6.736 2.319 1.00 0.00 O ATOM 379 CB PHE A 24 -5.821 -6.892 -0.821 1.00 0.00 C ATOM 380 CG PHE A 24 -6.430 -5.992 -1.860 1.00 0.00 C ATOM 381 CD1 PHE A 24 -7.614 -6.361 -2.502 1.00 0.00 C ATOM 382 CD2 PHE A 24 -5.801 -4.789 -2.185 1.00 0.00 C ATOM 383 CE1 PHE A 24 -8.173 -5.524 -3.473 1.00 0.00 C ATOM 384 CE2 PHE A 24 -6.354 -3.951 -3.157 1.00 0.00 C ATOM 385 CZ PHE A 24 -7.542 -4.317 -3.804 1.00 0.00 C ATOM 0 H PHE A 24 -5.400 -4.832 1.391 1.00 0.00 H new ATOM 0 HA PHE A 24 -7.435 -6.791 0.591 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -4.736 -6.787 -0.826 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -6.042 -7.934 -1.054 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -8.098 -7.293 -2.249 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -4.887 -4.506 -1.685 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -9.090 -5.807 -3.967 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -5.866 -3.021 -3.410 1.00 0.00 H new ATOM 0 HZ PHE A 24 -7.970 -3.671 -4.556 1.00 0.00 H new ATOM 395 N CYS A 25 -5.804 -8.580 1.731 1.00 0.00 N ATOM 396 CA CYS A 25 -5.035 -9.332 2.755 1.00 0.00 C ATOM 397 C CYS A 25 -3.556 -9.020 2.564 1.00 0.00 C ATOM 398 O CYS A 25 -2.945 -9.402 1.585 1.00 0.00 O ATOM 399 CB CYS A 25 -5.279 -10.834 2.614 1.00 0.00 C ATOM 400 SG CYS A 25 -4.897 -11.358 0.932 1.00 0.00 S ATOM 0 H CYS A 25 -6.460 -9.128 1.175 1.00 0.00 H new ATOM 0 HA CYS A 25 -5.357 -9.033 3.752 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -4.660 -11.381 3.325 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -6.317 -11.067 2.851 1.00 0.00 H new ATOM 0 HG CYS A 25 -4.216 -10.428 0.332 1.00 0.00 H new ATOM 405 N TYR A 26 -2.985 -8.306 3.488 1.00 0.00 N ATOM 406 CA TYR A 26 -1.548 -7.933 3.368 1.00 0.00 C ATOM 407 C TYR A 26 -0.705 -9.164 3.050 1.00 0.00 C ATOM 408 O TYR A 26 0.451 -9.051 2.709 1.00 0.00 O ATOM 409 CB TYR A 26 -1.085 -7.286 4.679 1.00 0.00 C ATOM 410 CG TYR A 26 0.336 -6.766 4.554 1.00 0.00 C ATOM 411 CD1 TYR A 26 0.671 -5.813 3.575 1.00 0.00 C ATOM 412 CD2 TYR A 26 1.322 -7.233 5.432 1.00 0.00 C ATOM 413 CE1 TYR A 26 1.984 -5.337 3.481 1.00 0.00 C ATOM 414 CE2 TYR A 26 2.635 -6.756 5.335 1.00 0.00 C ATOM 415 CZ TYR A 26 2.966 -5.809 4.359 1.00 0.00 C ATOM 416 OH TYR A 26 4.259 -5.338 4.265 1.00 0.00 O ATOM 0 H TYR A 26 -3.452 -7.962 4.327 1.00 0.00 H new ATOM 0 HA TYR A 26 -1.424 -7.220 2.553 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -1.755 -6.467 4.941 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -1.140 -8.014 5.488 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -0.085 -5.448 2.896 1.00 0.00 H new ATOM 0 HD2 TYR A 26 1.069 -7.963 6.186 1.00 0.00 H new ATOM 0 HE1 TYR A 26 2.239 -4.604 2.730 1.00 0.00 H new ATOM 0 HE2 TYR A 26 3.393 -7.119 6.014 1.00 0.00 H new ATOM 0 HH TYR A 26 4.814 -5.767 4.949 1.00 0.00 H new ATOM 426 N ASP A 27 -1.260 -10.339 3.142 1.00 0.00 N ATOM 427 CA ASP A 27 -0.453 -11.549 2.824 1.00 0.00 C ATOM 428 C ASP A 27 -0.357 -11.714 1.311 1.00 0.00 C ATOM 429 O ASP A 27 0.699 -11.974 0.771 1.00 0.00 O ATOM 430 CB ASP A 27 -1.105 -12.788 3.443 1.00 0.00 C ATOM 431 CG ASP A 27 -0.540 -13.016 4.845 1.00 0.00 C ATOM 432 OD1 ASP A 27 0.664 -13.179 4.958 1.00 0.00 O ATOM 433 OD2 ASP A 27 -1.320 -13.024 5.783 1.00 0.00 O ATOM 0 H ASP A 27 -2.226 -10.514 3.420 1.00 0.00 H new ATOM 0 HA ASP A 27 0.549 -11.433 3.238 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -2.186 -12.657 3.492 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -0.918 -13.661 2.818 1.00 0.00 H new ATOM 438 N CYS A 28 -1.439 -11.549 0.613 1.00 0.00 N ATOM 439 CA CYS A 28 -1.370 -11.680 -0.863 1.00 0.00 C ATOM 440 C CYS A 28 -0.832 -10.378 -1.430 1.00 0.00 C ATOM 441 O CYS A 28 -0.250 -10.346 -2.493 1.00 0.00 O ATOM 442 CB CYS A 28 -2.755 -11.950 -1.447 1.00 0.00 C ATOM 443 SG CYS A 28 -3.634 -10.379 -1.638 1.00 0.00 S ATOM 0 H CYS A 28 -2.359 -11.331 0.995 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.719 -12.515 -1.123 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -2.665 -12.450 -2.411 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -3.316 -12.617 -0.792 1.00 0.00 H new ATOM 0 HG CYS A 28 -4.530 -10.494 -2.573 1.00 0.00 H new ATOM 448 N ALA A 29 -1.013 -9.299 -0.721 1.00 0.00 N ATOM 449 CA ALA A 29 -0.503 -8.003 -1.213 1.00 0.00 C ATOM 450 C ALA A 29 1.023 -8.067 -1.274 1.00 0.00 C ATOM 451 O ALA A 29 1.643 -7.540 -2.183 1.00 0.00 O ATOM 452 CB ALA A 29 -0.959 -6.894 -0.255 1.00 0.00 C ATOM 0 H ALA A 29 -1.493 -9.265 0.178 1.00 0.00 H new ATOM 0 HA ALA A 29 -0.890 -7.789 -2.209 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -0.588 -5.932 -0.609 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -2.048 -6.871 -0.217 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.565 -7.090 0.742 1.00 0.00 H new ATOM 458 N ILE A 30 1.639 -8.716 -0.322 1.00 0.00 N ATOM 459 CA ILE A 30 3.118 -8.802 -0.338 1.00 0.00 C ATOM 460 C ILE A 30 3.554 -9.926 -1.263 1.00 0.00 C ATOM 461 O ILE A 30 4.563 -9.832 -1.932 1.00 0.00 O ATOM 462 CB ILE A 30 3.633 -9.039 1.080 1.00 0.00 C ATOM 463 CG1 ILE A 30 3.164 -10.399 1.626 1.00 0.00 C ATOM 464 CG2 ILE A 30 3.096 -7.929 1.970 1.00 0.00 C ATOM 465 CD1 ILE A 30 3.812 -10.653 2.990 1.00 0.00 C ATOM 0 H ILE A 30 1.181 -9.186 0.459 1.00 0.00 H new ATOM 0 HA ILE A 30 3.536 -7.866 -0.708 1.00 0.00 H new ATOM 0 HB ILE A 30 4.723 -9.040 1.067 1.00 0.00 H new ATOM 0 HG12 ILE A 30 2.078 -10.410 1.720 1.00 0.00 H new ATOM 0 HG13 ILE A 30 3.432 -11.194 0.930 1.00 0.00 H new ATOM 0 HG21 ILE A 30 3.451 -8.077 2.990 1.00 0.00 H new ATOM 0 HG22 ILE A 30 3.445 -6.965 1.600 1.00 0.00 H new ATOM 0 HG23 ILE A 30 2.006 -7.949 1.959 1.00 0.00 H new ATOM 0 HD11 ILE A 30 3.480 -11.616 3.377 1.00 0.00 H new ATOM 0 HD12 ILE A 30 4.897 -10.660 2.882 1.00 0.00 H new ATOM 0 HD13 ILE A 30 3.521 -9.864 3.683 1.00 0.00 H new ATOM 477 N LEU A 31 2.799 -10.983 -1.324 1.00 0.00 N ATOM 478 CA LEU A 31 3.190 -12.088 -2.231 1.00 0.00 C ATOM 479 C LEU A 31 2.876 -11.662 -3.662 1.00 0.00 C ATOM 480 O LEU A 31 3.413 -12.197 -4.610 1.00 0.00 O ATOM 481 CB LEU A 31 2.423 -13.363 -1.882 1.00 0.00 C ATOM 482 CG LEU A 31 3.127 -14.083 -0.730 1.00 0.00 C ATOM 483 CD1 LEU A 31 2.106 -14.910 0.055 1.00 0.00 C ATOM 484 CD2 LEU A 31 4.208 -15.009 -1.292 1.00 0.00 C ATOM 0 H LEU A 31 1.940 -11.128 -0.793 1.00 0.00 H new ATOM 0 HA LEU A 31 4.254 -12.297 -2.124 1.00 0.00 H new ATOM 0 HB2 LEU A 31 1.399 -13.118 -1.600 1.00 0.00 H new ATOM 0 HB3 LEU A 31 2.367 -14.016 -2.753 1.00 0.00 H new ATOM 0 HG LEU A 31 3.585 -13.348 -0.069 1.00 0.00 H new ATOM 0 HD11 LEU A 31 2.607 -15.423 0.876 1.00 0.00 H new ATOM 0 HD12 LEU A 31 1.335 -14.252 0.455 1.00 0.00 H new ATOM 0 HD13 LEU A 31 1.648 -15.645 -0.606 1.00 0.00 H new ATOM 0 HD21 LEU A 31 4.710 -15.522 -0.472 1.00 0.00 H new ATOM 0 HD22 LEU A 31 3.750 -15.744 -1.954 1.00 0.00 H new ATOM 0 HD23 LEU A 31 4.936 -14.421 -1.852 1.00 0.00 H new ATOM 496 N HIS A 32 2.019 -10.686 -3.828 1.00 0.00 N ATOM 497 CA HIS A 32 1.690 -10.222 -5.200 1.00 0.00 C ATOM 498 C HIS A 32 2.830 -9.350 -5.721 1.00 0.00 C ATOM 499 O HIS A 32 3.374 -9.593 -6.778 1.00 0.00 O ATOM 500 CB HIS A 32 0.395 -9.408 -5.180 1.00 0.00 C ATOM 501 CG HIS A 32 -0.776 -10.330 -5.380 1.00 0.00 C ATOM 502 ND1 HIS A 32 -1.804 -10.040 -6.266 1.00 0.00 N ATOM 503 CD2 HIS A 32 -1.098 -11.543 -4.819 1.00 0.00 C ATOM 504 CE1 HIS A 32 -2.685 -11.056 -6.214 1.00 0.00 C ATOM 505 NE2 HIS A 32 -2.301 -11.994 -5.348 1.00 0.00 N ATOM 0 H HIS A 32 1.538 -10.196 -3.074 1.00 0.00 H new ATOM 0 HA HIS A 32 1.557 -11.086 -5.851 1.00 0.00 H new ATOM 0 HB2 HIS A 32 0.299 -8.880 -4.231 1.00 0.00 H new ATOM 0 HB3 HIS A 32 0.415 -8.652 -5.965 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -0.507 -12.065 -4.081 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -3.590 -11.105 -6.801 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -2.788 -12.861 -5.121 1.00 0.00 H new ATOM 514 N GLU A 33 3.199 -8.337 -4.988 1.00 0.00 N ATOM 515 CA GLU A 33 4.309 -7.460 -5.458 1.00 0.00 C ATOM 516 C GLU A 33 5.622 -8.242 -5.441 1.00 0.00 C ATOM 517 O GLU A 33 6.505 -8.005 -6.240 1.00 0.00 O ATOM 518 CB GLU A 33 4.436 -6.242 -4.545 1.00 0.00 C ATOM 519 CG GLU A 33 4.921 -6.687 -3.164 1.00 0.00 C ATOM 520 CD GLU A 33 4.715 -5.554 -2.158 1.00 0.00 C ATOM 521 OE1 GLU A 33 4.587 -4.420 -2.590 1.00 0.00 O ATOM 522 OE2 GLU A 33 4.692 -5.839 -0.972 1.00 0.00 O ATOM 0 H GLU A 33 2.785 -8.079 -4.092 1.00 0.00 H new ATOM 0 HA GLU A 33 4.092 -7.128 -6.473 1.00 0.00 H new ATOM 0 HB2 GLU A 33 5.135 -5.524 -4.974 1.00 0.00 H new ATOM 0 HB3 GLU A 33 3.474 -5.737 -4.459 1.00 0.00 H new ATOM 0 HG2 GLU A 33 4.375 -7.574 -2.844 1.00 0.00 H new ATOM 0 HG3 GLU A 33 5.975 -6.960 -3.208 1.00 0.00 H new ATOM 529 N LYS A 34 5.763 -9.177 -4.539 1.00 0.00 N ATOM 530 CA LYS A 34 7.023 -9.960 -4.489 1.00 0.00 C ATOM 531 C LYS A 34 7.038 -10.955 -5.646 1.00 0.00 C ATOM 532 O LYS A 34 8.081 -11.314 -6.156 1.00 0.00 O ATOM 533 CB LYS A 34 7.107 -10.718 -3.163 1.00 0.00 C ATOM 534 CG LYS A 34 7.411 -9.734 -2.032 1.00 0.00 C ATOM 535 CD LYS A 34 7.250 -10.440 -0.684 1.00 0.00 C ATOM 536 CE LYS A 34 8.479 -10.171 0.184 1.00 0.00 C ATOM 537 NZ LYS A 34 8.638 -8.701 0.379 1.00 0.00 N ATOM 0 H LYS A 34 5.063 -9.428 -3.841 1.00 0.00 H new ATOM 0 HA LYS A 34 7.876 -9.286 -4.571 1.00 0.00 H new ATOM 0 HB2 LYS A 34 6.168 -11.235 -2.967 1.00 0.00 H new ATOM 0 HB3 LYS A 34 7.885 -11.480 -3.216 1.00 0.00 H new ATOM 0 HG2 LYS A 34 8.426 -9.349 -2.134 1.00 0.00 H new ATOM 0 HG3 LYS A 34 6.738 -8.879 -2.089 1.00 0.00 H new ATOM 0 HD2 LYS A 34 6.351 -10.084 -0.180 1.00 0.00 H new ATOM 0 HD3 LYS A 34 7.127 -11.512 -0.836 1.00 0.00 H new ATOM 0 HE2 LYS A 34 8.372 -10.667 1.149 1.00 0.00 H new ATOM 0 HE3 LYS A 34 9.369 -10.584 -0.290 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 9.163 -8.522 1.259 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 9.161 -8.299 -0.425 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 7.700 -8.255 0.439 1.00 0.00 H new ATOM 614 N MET A 39 0.580 -4.715 -9.011 1.00 0.00 N ATOM 615 CA MET A 39 -0.567 -3.879 -9.459 1.00 0.00 C ATOM 616 C MET A 39 -1.794 -4.183 -8.591 1.00 0.00 C ATOM 617 O MET A 39 -2.058 -5.322 -8.261 1.00 0.00 O ATOM 618 CB MET A 39 -0.872 -4.191 -10.922 1.00 0.00 C ATOM 619 CG MET A 39 -0.696 -2.920 -11.748 1.00 0.00 C ATOM 620 SD MET A 39 -1.131 -3.254 -13.473 1.00 0.00 S ATOM 621 CE MET A 39 -0.909 -1.568 -14.093 1.00 0.00 C ATOM 0 HA MET A 39 -0.316 -2.823 -9.359 1.00 0.00 H new ATOM 0 HB2 MET A 39 -0.206 -4.973 -11.287 1.00 0.00 H new ATOM 0 HB3 MET A 39 -1.890 -4.567 -11.022 1.00 0.00 H new ATOM 0 HG2 MET A 39 -1.327 -2.125 -11.350 1.00 0.00 H new ATOM 0 HG3 MET A 39 0.335 -2.571 -11.683 1.00 0.00 H new ATOM 0 HE1 MET A 39 -1.129 -1.541 -15.160 1.00 0.00 H new ATOM 0 HE2 MET A 39 -1.585 -0.895 -13.566 1.00 0.00 H new ATOM 0 HE3 MET A 39 0.121 -1.252 -13.927 1.00 0.00 H new ATOM 631 N CYS A 40 -2.539 -3.170 -8.217 1.00 0.00 N ATOM 632 CA CYS A 40 -3.749 -3.387 -7.366 1.00 0.00 C ATOM 633 C CYS A 40 -4.526 -4.612 -7.876 1.00 0.00 C ATOM 634 O CYS A 40 -5.170 -4.544 -8.903 1.00 0.00 O ATOM 635 CB CYS A 40 -4.651 -2.151 -7.452 1.00 0.00 C ATOM 636 SG CYS A 40 -4.938 -1.492 -5.791 1.00 0.00 S ATOM 0 H CYS A 40 -2.359 -2.198 -8.467 1.00 0.00 H new ATOM 0 HA CYS A 40 -3.442 -3.554 -6.334 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -4.185 -1.392 -8.080 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -5.600 -2.413 -7.919 1.00 0.00 H new ATOM 0 HG CYS A 40 -4.302 -2.218 -4.920 1.00 0.00 H new ATOM 641 N PRO A 41 -4.477 -5.731 -7.187 1.00 0.00 N ATOM 642 CA PRO A 41 -5.205 -6.953 -7.631 1.00 0.00 C ATOM 643 C PRO A 41 -6.673 -6.665 -7.950 1.00 0.00 C ATOM 644 O PRO A 41 -7.314 -7.405 -8.671 1.00 0.00 O ATOM 645 CB PRO A 41 -5.102 -7.906 -6.439 1.00 0.00 C ATOM 646 CG PRO A 41 -3.901 -7.463 -5.673 1.00 0.00 C ATOM 647 CD PRO A 41 -3.742 -5.966 -5.928 1.00 0.00 C ATOM 0 HA PRO A 41 -4.779 -7.360 -8.548 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -5.999 -7.860 -5.822 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -4.996 -8.939 -6.771 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -4.026 -7.663 -4.609 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -3.014 -8.007 -5.997 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -4.156 -5.377 -5.110 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -2.692 -5.688 -6.022 1.00 0.00 H new ATOM 655 N GLY A 42 -7.213 -5.601 -7.410 1.00 0.00 N ATOM 656 CA GLY A 42 -8.646 -5.274 -7.668 1.00 0.00 C ATOM 657 C GLY A 42 -8.770 -4.187 -8.740 1.00 0.00 C ATOM 658 O GLY A 42 -9.627 -4.256 -9.598 1.00 0.00 O ATOM 0 H GLY A 42 -6.722 -4.946 -6.802 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -9.176 -6.170 -7.989 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -9.119 -4.937 -6.745 1.00 0.00 H new ATOM 662 N CYS A 43 -7.940 -3.175 -8.689 1.00 0.00 N ATOM 663 CA CYS A 43 -8.036 -2.075 -9.697 1.00 0.00 C ATOM 664 C CYS A 43 -6.970 -2.243 -10.780 1.00 0.00 C ATOM 665 O CYS A 43 -7.160 -1.847 -11.912 1.00 0.00 O ATOM 666 CB CYS A 43 -7.833 -0.734 -8.994 1.00 0.00 C ATOM 667 SG CYS A 43 -8.725 -0.745 -7.422 1.00 0.00 S ATOM 0 H CYS A 43 -7.202 -3.063 -7.994 1.00 0.00 H new ATOM 0 HA CYS A 43 -9.020 -2.110 -10.166 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -6.771 -0.557 -8.822 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -8.193 0.079 -9.625 1.00 0.00 H new ATOM 0 HG CYS A 43 -8.175 0.103 -6.605 1.00 0.00 H new ATOM 672 N SER A 44 -5.849 -2.812 -10.442 1.00 0.00 N ATOM 673 CA SER A 44 -4.766 -2.993 -11.447 1.00 0.00 C ATOM 674 C SER A 44 -4.100 -1.638 -11.715 1.00 0.00 C ATOM 675 O SER A 44 -4.044 -1.170 -12.836 1.00 0.00 O ATOM 676 CB SER A 44 -5.353 -3.565 -12.743 1.00 0.00 C ATOM 677 OG SER A 44 -4.389 -4.409 -13.360 1.00 0.00 O ATOM 0 H SER A 44 -5.635 -3.162 -9.508 1.00 0.00 H new ATOM 0 HA SER A 44 -4.020 -3.691 -11.067 1.00 0.00 H new ATOM 0 HB2 SER A 44 -6.262 -4.127 -12.528 1.00 0.00 H new ATOM 0 HB3 SER A 44 -5.631 -2.756 -13.418 1.00 0.00 H new ATOM 0 HG SER A 44 -3.513 -3.970 -13.347 1.00 0.00 H new ATOM 683 N ASP A 45 -3.595 -1.009 -10.682 1.00 0.00 N ATOM 684 CA ASP A 45 -2.931 0.315 -10.843 1.00 0.00 C ATOM 685 C ASP A 45 -1.504 0.233 -10.294 1.00 0.00 C ATOM 686 O ASP A 45 -1.182 -0.654 -9.528 1.00 0.00 O ATOM 687 CB ASP A 45 -3.718 1.371 -10.062 1.00 0.00 C ATOM 688 CG ASP A 45 -4.464 2.282 -11.040 1.00 0.00 C ATOM 689 OD1 ASP A 45 -5.117 1.758 -11.927 1.00 0.00 O ATOM 690 OD2 ASP A 45 -4.367 3.488 -10.886 1.00 0.00 O ATOM 0 H ASP A 45 -3.617 -1.363 -9.726 1.00 0.00 H new ATOM 0 HA ASP A 45 -2.901 0.588 -11.898 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -4.425 0.888 -9.388 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -3.041 1.961 -9.444 1.00 0.00 H new ATOM 695 N PRO A 46 -0.654 1.147 -10.680 1.00 0.00 N ATOM 696 CA PRO A 46 0.763 1.173 -10.214 1.00 0.00 C ATOM 697 C PRO A 46 0.866 1.161 -8.686 1.00 0.00 C ATOM 698 O PRO A 46 0.903 2.192 -8.044 1.00 0.00 O ATOM 699 CB PRO A 46 1.336 2.477 -10.790 1.00 0.00 C ATOM 700 CG PRO A 46 0.166 3.261 -11.293 1.00 0.00 C ATOM 701 CD PRO A 46 -0.942 2.258 -11.595 1.00 0.00 C ATOM 0 HA PRO A 46 1.309 0.290 -10.547 1.00 0.00 H new ATOM 0 HB2 PRO A 46 1.879 3.034 -10.026 1.00 0.00 H new ATOM 0 HB3 PRO A 46 2.041 2.270 -11.595 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -0.162 3.986 -10.548 1.00 0.00 H new ATOM 0 HG3 PRO A 46 0.433 3.822 -12.188 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -1.929 2.683 -11.413 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -0.920 1.937 -12.636 1.00 0.00 H new ATOM 709 N VAL A 47 0.915 -0.005 -8.100 1.00 0.00 N ATOM 710 CA VAL A 47 1.020 -0.092 -6.617 1.00 0.00 C ATOM 711 C VAL A 47 2.269 0.663 -6.156 1.00 0.00 C ATOM 712 O VAL A 47 3.373 0.161 -6.241 1.00 0.00 O ATOM 713 CB VAL A 47 1.120 -1.562 -6.216 1.00 0.00 C ATOM 714 CG1 VAL A 47 1.320 -1.678 -4.706 1.00 0.00 C ATOM 715 CG2 VAL A 47 -0.178 -2.266 -6.612 1.00 0.00 C ATOM 0 H VAL A 47 0.887 -0.901 -8.586 1.00 0.00 H new ATOM 0 HA VAL A 47 0.142 0.353 -6.149 1.00 0.00 H new ATOM 0 HB VAL A 47 1.968 -2.023 -6.721 1.00 0.00 H new ATOM 0 HG11 VAL A 47 1.390 -2.730 -4.428 1.00 0.00 H new ATOM 0 HG12 VAL A 47 2.238 -1.165 -4.420 1.00 0.00 H new ATOM 0 HG13 VAL A 47 0.474 -1.222 -4.191 1.00 0.00 H new ATOM 0 HG21 VAL A 47 -0.122 -3.318 -6.332 1.00 0.00 H new ATOM 0 HG22 VAL A 47 -1.017 -1.798 -6.098 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -0.322 -2.185 -7.689 1.00 0.00 H new ATOM 725 N GLN A 48 2.108 1.860 -5.660 1.00 0.00 N ATOM 726 CA GLN A 48 3.288 2.632 -5.190 1.00 0.00 C ATOM 727 C GLN A 48 3.927 1.869 -4.039 1.00 0.00 C ATOM 728 O GLN A 48 5.028 1.368 -4.146 1.00 0.00 O ATOM 729 CB GLN A 48 2.844 4.019 -4.715 1.00 0.00 C ATOM 730 CG GLN A 48 3.980 4.685 -3.935 1.00 0.00 C ATOM 731 CD GLN A 48 3.974 6.189 -4.213 1.00 0.00 C ATOM 732 OE1 GLN A 48 3.655 6.977 -3.345 1.00 0.00 O ATOM 733 NE2 GLN A 48 4.317 6.624 -5.394 1.00 0.00 N ATOM 0 H GLN A 48 1.210 2.334 -5.561 1.00 0.00 H new ATOM 0 HA GLN A 48 4.005 2.757 -6.001 1.00 0.00 H new ATOM 0 HB2 GLN A 48 2.567 4.635 -5.570 1.00 0.00 H new ATOM 0 HB3 GLN A 48 1.959 3.932 -4.085 1.00 0.00 H new ATOM 0 HG2 GLN A 48 3.860 4.501 -2.867 1.00 0.00 H new ATOM 0 HG3 GLN A 48 4.938 4.254 -4.227 1.00 0.00 H new ATOM 0 HE21 GLN A 48 4.585 5.963 -6.123 1.00 0.00 H new ATOM 0 HE22 GLN A 48 4.317 7.625 -5.588 1.00 0.00 H new ATOM 742 N ARG A 49 3.236 1.761 -2.943 1.00 0.00 N ATOM 743 CA ARG A 49 3.804 1.008 -1.795 1.00 0.00 C ATOM 744 C ARG A 49 2.669 0.409 -0.967 1.00 0.00 C ATOM 745 O ARG A 49 1.695 1.058 -0.661 1.00 0.00 O ATOM 746 CB ARG A 49 4.685 1.943 -0.945 1.00 0.00 C ATOM 747 CG ARG A 49 4.219 1.983 0.518 1.00 0.00 C ATOM 748 CD ARG A 49 5.151 2.899 1.315 1.00 0.00 C ATOM 749 NE ARG A 49 6.541 2.368 1.251 1.00 0.00 N ATOM 750 CZ ARG A 49 7.454 2.832 2.060 1.00 0.00 C ATOM 751 NH1 ARG A 49 7.146 3.758 2.928 1.00 0.00 N ATOM 752 NH2 ARG A 49 8.673 2.370 2.004 1.00 0.00 N ATOM 0 H ARG A 49 2.309 2.158 -2.792 1.00 0.00 H new ATOM 0 HA ARG A 49 4.430 0.193 -2.158 1.00 0.00 H new ATOM 0 HB2 ARG A 49 5.721 1.607 -0.988 1.00 0.00 H new ATOM 0 HB3 ARG A 49 4.658 2.949 -1.364 1.00 0.00 H new ATOM 0 HG2 ARG A 49 3.193 2.347 0.576 1.00 0.00 H new ATOM 0 HG3 ARG A 49 4.225 0.979 0.942 1.00 0.00 H new ATOM 0 HD2 ARG A 49 5.118 3.911 0.911 1.00 0.00 H new ATOM 0 HD3 ARG A 49 4.820 2.959 2.352 1.00 0.00 H new ATOM 0 HE ARG A 49 6.779 1.642 0.575 1.00 0.00 H new ATOM 0 HH11 ARG A 49 6.193 4.118 2.973 1.00 0.00 H new ATOM 0 HH12 ARG A 49 7.859 4.121 3.561 1.00 0.00 H new ATOM 0 HH21 ARG A 49 8.913 1.645 1.327 1.00 0.00 H new ATOM 0 HH22 ARG A 49 9.386 2.733 2.637 1.00 0.00 H new ATOM 766 N ILE A 50 2.787 -0.825 -0.588 1.00 0.00 N ATOM 767 CA ILE A 50 1.715 -1.446 0.223 1.00 0.00 C ATOM 768 C ILE A 50 1.989 -1.187 1.687 1.00 0.00 C ATOM 769 O ILE A 50 3.124 -1.138 2.119 1.00 0.00 O ATOM 770 CB ILE A 50 1.681 -2.950 0.006 1.00 0.00 C ATOM 771 CG1 ILE A 50 1.979 -3.256 -1.455 1.00 0.00 C ATOM 772 CG2 ILE A 50 0.302 -3.495 0.381 1.00 0.00 C ATOM 773 CD1 ILE A 50 1.834 -4.757 -1.706 1.00 0.00 C ATOM 0 H ILE A 50 3.579 -1.431 -0.804 1.00 0.00 H new ATOM 0 HA ILE A 50 0.760 -1.015 -0.078 1.00 0.00 H new ATOM 0 HB ILE A 50 2.433 -3.426 0.635 1.00 0.00 H new ATOM 0 HG12 ILE A 50 1.296 -2.702 -2.099 1.00 0.00 H new ATOM 0 HG13 ILE A 50 2.989 -2.931 -1.706 1.00 0.00 H new ATOM 0 HG21 ILE A 50 0.282 -4.573 0.224 1.00 0.00 H new ATOM 0 HG22 ILE A 50 0.097 -3.277 1.429 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -0.458 -3.023 -0.243 1.00 0.00 H new ATOM 0 HD11 ILE A 50 2.048 -4.973 -2.753 1.00 0.00 H new ATOM 0 HD12 ILE A 50 2.535 -5.301 -1.073 1.00 0.00 H new ATOM 0 HD13 ILE A 50 0.816 -5.068 -1.472 1.00 0.00 H new ATOM 785 N GLU A 51 0.957 -1.019 2.447 1.00 0.00 N ATOM 786 CA GLU A 51 1.139 -0.758 3.899 1.00 0.00 C ATOM 787 C GLU A 51 0.129 -1.565 4.708 1.00 0.00 C ATOM 788 O GLU A 51 -0.981 -1.812 4.280 1.00 0.00 O ATOM 789 CB GLU A 51 0.962 0.732 4.163 1.00 0.00 C ATOM 790 CG GLU A 51 1.883 1.495 3.216 1.00 0.00 C ATOM 791 CD GLU A 51 1.838 2.988 3.543 1.00 0.00 C ATOM 792 OE1 GLU A 51 0.824 3.605 3.262 1.00 0.00 O ATOM 793 OE2 GLU A 51 2.818 3.489 4.069 1.00 0.00 O ATOM 0 H GLU A 51 -0.012 -1.050 2.129 1.00 0.00 H new ATOM 0 HA GLU A 51 2.141 -1.062 4.203 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -0.075 1.026 4.004 1.00 0.00 H new ATOM 0 HB3 GLU A 51 1.204 0.966 5.200 1.00 0.00 H new ATOM 0 HG2 GLU A 51 2.904 1.124 3.308 1.00 0.00 H new ATOM 0 HG3 GLU A 51 1.576 1.330 2.183 1.00 0.00 H new ATOM 800 N GLN A 52 0.522 -1.984 5.875 1.00 0.00 N ATOM 801 CA GLN A 52 -0.388 -2.789 6.733 1.00 0.00 C ATOM 802 C GLN A 52 -1.207 -1.858 7.627 1.00 0.00 C ATOM 803 O GLN A 52 -0.718 -0.854 8.107 1.00 0.00 O ATOM 804 CB GLN A 52 0.439 -3.734 7.606 1.00 0.00 C ATOM 805 CG GLN A 52 1.029 -2.955 8.784 1.00 0.00 C ATOM 806 CD GLN A 52 2.213 -3.729 9.366 1.00 0.00 C ATOM 807 OE1 GLN A 52 3.354 -3.390 9.121 1.00 0.00 O ATOM 808 NE2 GLN A 52 1.990 -4.761 10.133 1.00 0.00 N ATOM 0 H GLN A 52 1.442 -1.802 6.275 1.00 0.00 H new ATOM 0 HA GLN A 52 -1.061 -3.370 6.102 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -0.186 -4.549 7.972 1.00 0.00 H new ATOM 0 HB3 GLN A 52 1.238 -4.184 7.017 1.00 0.00 H new ATOM 0 HG2 GLN A 52 1.353 -1.968 8.455 1.00 0.00 H new ATOM 0 HG3 GLN A 52 0.269 -2.802 9.550 1.00 0.00 H new ATOM 0 HE21 GLN A 52 1.033 -5.046 10.339 1.00 0.00 H new ATOM 0 HE22 GLN A 52 2.773 -5.283 10.527 1.00 0.00 H new ATOM 817 N CYS A 53 -2.451 -2.179 7.848 1.00 0.00 N ATOM 818 CA CYS A 53 -3.299 -1.306 8.705 1.00 0.00 C ATOM 819 C CYS A 53 -4.336 -2.146 9.452 1.00 0.00 C ATOM 820 O CYS A 53 -4.659 -3.250 9.060 1.00 0.00 O ATOM 821 CB CYS A 53 -4.018 -0.282 7.827 1.00 0.00 C ATOM 822 SG CYS A 53 -3.295 1.355 8.094 1.00 0.00 S ATOM 0 H CYS A 53 -2.916 -3.006 7.473 1.00 0.00 H new ATOM 0 HA CYS A 53 -2.665 -0.796 9.430 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -3.932 -0.563 6.777 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -5.081 -0.265 8.066 1.00 0.00 H new ATOM 0 HG CYS A 53 -3.905 2.226 7.346 1.00 0.00 H new ATOM 827 N THR A 54 -4.863 -1.628 10.528 1.00 0.00 N ATOM 828 CA THR A 54 -5.884 -2.387 11.300 1.00 0.00 C ATOM 829 C THR A 54 -7.221 -2.320 10.560 1.00 0.00 C ATOM 830 O THR A 54 -7.418 -1.491 9.693 1.00 0.00 O ATOM 831 CB THR A 54 -6.037 -1.772 12.692 1.00 0.00 C ATOM 832 OG1 THR A 54 -5.273 -0.576 12.767 1.00 0.00 O ATOM 833 CG2 THR A 54 -5.543 -2.763 13.746 1.00 0.00 C ATOM 0 H THR A 54 -4.629 -0.710 10.905 1.00 0.00 H new ATOM 0 HA THR A 54 -5.571 -3.426 11.401 1.00 0.00 H new ATOM 0 HB THR A 54 -7.087 -1.544 12.875 1.00 0.00 H new ATOM 0 HG1 THR A 54 -5.372 -0.180 13.658 1.00 0.00 H new ATOM 0 HG21 THR A 54 -5.652 -2.324 14.738 1.00 0.00 H new ATOM 0 HG22 THR A 54 -6.131 -3.679 13.688 1.00 0.00 H new ATOM 0 HG23 THR A 54 -4.493 -2.993 13.565 1.00 0.00 H new ATOM 841 N ARG A 55 -8.140 -3.188 10.883 1.00 0.00 N ATOM 842 CA ARG A 55 -9.456 -3.170 10.182 1.00 0.00 C ATOM 843 C ARG A 55 -10.211 -1.886 10.518 1.00 0.00 C ATOM 844 O ARG A 55 -10.528 -1.099 9.648 1.00 0.00 O ATOM 845 CB ARG A 55 -10.287 -4.381 10.607 1.00 0.00 C ATOM 846 CG ARG A 55 -9.358 -5.503 11.076 1.00 0.00 C ATOM 847 CD ARG A 55 -10.092 -6.845 10.999 1.00 0.00 C ATOM 848 NE ARG A 55 -9.708 -7.690 12.163 1.00 0.00 N ATOM 849 CZ ARG A 55 -10.466 -8.691 12.520 1.00 0.00 C ATOM 850 NH1 ARG A 55 -11.559 -8.949 11.856 1.00 0.00 N ATOM 851 NH2 ARG A 55 -10.131 -9.433 13.540 1.00 0.00 N ATOM 0 H ARG A 55 -8.038 -3.907 11.599 1.00 0.00 H new ATOM 0 HA ARG A 55 -9.283 -3.211 9.107 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -10.970 -4.102 11.409 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -10.898 -4.726 9.773 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -8.463 -5.531 10.455 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -9.031 -5.314 12.098 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -11.170 -6.682 10.994 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -9.843 -7.355 10.068 1.00 0.00 H new ATOM 0 HE ARG A 55 -8.853 -7.487 12.681 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -11.820 -8.369 11.059 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -12.152 -9.731 12.134 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -9.276 -9.231 14.059 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -10.724 -10.215 13.818 1.00 0.00 H new ATOM 865 N GLY A 56 -10.503 -1.661 11.767 1.00 0.00 N ATOM 866 CA GLY A 56 -11.238 -0.420 12.139 1.00 0.00 C ATOM 867 C GLY A 56 -10.310 0.787 11.983 1.00 0.00 C ATOM 868 O GLY A 56 -10.478 1.796 12.638 1.00 0.00 O ATOM 0 H GLY A 56 -10.266 -2.279 12.544 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -12.117 -0.301 11.505 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -11.593 -0.489 13.167 1.00 0.00 H new ATOM 872 N SER A 57 -9.325 0.691 11.129 1.00 0.00 N ATOM 873 CA SER A 57 -8.388 1.832 10.951 1.00 0.00 C ATOM 874 C SER A 57 -8.893 2.746 9.834 1.00 0.00 C ATOM 875 O SER A 57 -8.561 3.914 9.784 1.00 0.00 O ATOM 876 CB SER A 57 -7.001 1.302 10.586 1.00 0.00 C ATOM 877 OG SER A 57 -6.044 2.340 10.749 1.00 0.00 O ATOM 0 H SER A 57 -9.132 -0.126 10.550 1.00 0.00 H new ATOM 0 HA SER A 57 -8.330 2.397 11.881 1.00 0.00 H new ATOM 0 HB2 SER A 57 -6.745 0.453 11.220 1.00 0.00 H new ATOM 0 HB3 SER A 57 -6.995 0.944 9.556 1.00 0.00 H new ATOM 0 HG SER A 57 -5.153 2.003 10.517 1.00 0.00 H new ATOM 883 N LEU A 58 -9.689 2.218 8.940 1.00 0.00 N ATOM 884 CA LEU A 58 -10.220 3.045 7.815 1.00 0.00 C ATOM 885 C LEU A 58 -11.725 3.248 7.990 1.00 0.00 C ATOM 886 O LEU A 58 -12.337 2.671 8.868 1.00 0.00 O ATOM 887 CB LEU A 58 -9.972 2.339 6.482 1.00 0.00 C ATOM 888 CG LEU A 58 -8.641 1.587 6.516 1.00 0.00 C ATOM 889 CD1 LEU A 58 -8.416 0.912 5.164 1.00 0.00 C ATOM 890 CD2 LEU A 58 -7.499 2.570 6.788 1.00 0.00 C ATOM 0 H LEU A 58 -9.995 1.245 8.941 1.00 0.00 H new ATOM 0 HA LEU A 58 -9.710 4.009 7.820 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -10.785 1.643 6.275 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -9.964 3.069 5.673 1.00 0.00 H new ATOM 0 HG LEU A 58 -8.666 0.837 7.307 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -7.469 0.373 5.179 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -9.228 0.212 4.967 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -8.390 1.668 4.379 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -6.552 2.030 6.812 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -7.469 3.321 5.998 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -7.661 3.060 7.748 1.00 0.00 H new ATOM 902 N PHE A 59 -12.321 4.064 7.155 1.00 0.00 N ATOM 903 CA PHE A 59 -13.789 4.316 7.256 1.00 0.00 C ATOM 904 C PHE A 59 -14.477 3.830 5.978 1.00 0.00 C ATOM 905 O PHE A 59 -14.183 4.285 4.892 1.00 0.00 O ATOM 906 CB PHE A 59 -14.040 5.816 7.433 1.00 0.00 C ATOM 907 CG PHE A 59 -13.330 6.302 8.674 1.00 0.00 C ATOM 908 CD1 PHE A 59 -13.902 6.093 9.933 1.00 0.00 C ATOM 909 CD2 PHE A 59 -12.101 6.964 8.564 1.00 0.00 C ATOM 910 CE1 PHE A 59 -13.246 6.545 11.084 1.00 0.00 C ATOM 911 CE2 PHE A 59 -11.444 7.416 9.715 1.00 0.00 C ATOM 912 CZ PHE A 59 -12.018 7.206 10.975 1.00 0.00 C ATOM 0 H PHE A 59 -11.849 4.568 6.404 1.00 0.00 H new ATOM 0 HA PHE A 59 -14.192 3.778 8.114 1.00 0.00 H new ATOM 0 HB2 PHE A 59 -13.682 6.361 6.559 1.00 0.00 H new ATOM 0 HB3 PHE A 59 -15.110 6.010 7.514 1.00 0.00 H new ATOM 0 HD1 PHE A 59 -14.850 5.583 10.017 1.00 0.00 H new ATOM 0 HD2 PHE A 59 -11.660 7.126 7.592 1.00 0.00 H new ATOM 0 HE1 PHE A 59 -13.688 6.383 12.056 1.00 0.00 H new ATOM 0 HE2 PHE A 59 -10.496 7.926 9.631 1.00 0.00 H new ATOM 0 HZ PHE A 59 -11.512 7.555 11.863 1.00 0.00 H new ATOM 922 N MET A 60 -15.386 2.900 6.099 1.00 0.00 N ATOM 923 CA MET A 60 -16.086 2.372 4.890 1.00 0.00 C ATOM 924 C MET A 60 -17.131 3.378 4.398 1.00 0.00 C ATOM 925 O MET A 60 -17.776 4.053 5.175 1.00 0.00 O ATOM 926 CB MET A 60 -16.778 1.054 5.243 1.00 0.00 C ATOM 927 CG MET A 60 -15.783 -0.100 5.097 1.00 0.00 C ATOM 928 SD MET A 60 -15.668 -0.580 3.356 1.00 0.00 S ATOM 929 CE MET A 60 -14.377 -1.834 3.551 1.00 0.00 C ATOM 0 H MET A 60 -15.675 2.482 6.983 1.00 0.00 H new ATOM 0 HA MET A 60 -15.354 2.208 4.099 1.00 0.00 H new ATOM 0 HB2 MET A 60 -17.159 1.093 6.264 1.00 0.00 H new ATOM 0 HB3 MET A 60 -17.635 0.894 4.589 1.00 0.00 H new ATOM 0 HG2 MET A 60 -14.803 0.201 5.468 1.00 0.00 H new ATOM 0 HG3 MET A 60 -16.104 -0.950 5.699 1.00 0.00 H new ATOM 0 HE1 MET A 60 -14.144 -2.271 2.580 1.00 0.00 H new ATOM 0 HE2 MET A 60 -13.481 -1.372 3.965 1.00 0.00 H new ATOM 0 HE3 MET A 60 -14.727 -2.615 4.226 1.00 0.00 H new ATOM 939 N CYS A 61 -17.306 3.470 3.105 1.00 0.00 N ATOM 940 CA CYS A 61 -18.313 4.418 2.546 1.00 0.00 C ATOM 941 C CYS A 61 -19.687 3.742 2.542 1.00 0.00 C ATOM 942 O CYS A 61 -19.802 2.558 2.300 1.00 0.00 O ATOM 943 CB CYS A 61 -17.920 4.791 1.112 1.00 0.00 C ATOM 944 SG CYS A 61 -18.806 6.286 0.608 1.00 0.00 S ATOM 0 H CYS A 61 -16.793 2.927 2.411 1.00 0.00 H new ATOM 0 HA CYS A 61 -18.350 5.321 3.156 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -16.844 4.956 1.050 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -18.156 3.970 0.434 1.00 0.00 H new ATOM 0 HG CYS A 61 -18.816 6.368 -0.689 1.00 0.00 H new ATOM 1051 N ARG A 69 -15.113 3.052 -1.264 1.00 0.00 N ATOM 1052 CA ARG A 69 -13.738 3.612 -1.140 1.00 0.00 C ATOM 1053 C ARG A 69 -13.461 3.963 0.324 1.00 0.00 C ATOM 1054 O ARG A 69 -14.118 4.802 0.907 1.00 0.00 O ATOM 1055 CB ARG A 69 -13.616 4.868 -2.004 1.00 0.00 C ATOM 1056 CG ARG A 69 -12.723 4.569 -3.211 1.00 0.00 C ATOM 1057 CD ARG A 69 -12.639 5.805 -4.108 1.00 0.00 C ATOM 1058 NE ARG A 69 -11.211 6.189 -4.292 1.00 0.00 N ATOM 1059 CZ ARG A 69 -10.431 5.460 -5.041 1.00 0.00 C ATOM 1060 NH1 ARG A 69 -10.902 4.395 -5.631 1.00 0.00 N ATOM 1061 NH2 ARG A 69 -9.181 5.796 -5.203 1.00 0.00 N ATOM 0 HA ARG A 69 -13.012 2.872 -1.478 1.00 0.00 H new ATOM 0 HB2 ARG A 69 -14.602 5.190 -2.338 1.00 0.00 H new ATOM 0 HB3 ARG A 69 -13.195 5.686 -1.419 1.00 0.00 H new ATOM 0 HG2 ARG A 69 -11.726 4.282 -2.876 1.00 0.00 H new ATOM 0 HG3 ARG A 69 -13.125 3.726 -3.773 1.00 0.00 H new ATOM 0 HD2 ARG A 69 -13.098 5.598 -5.075 1.00 0.00 H new ATOM 0 HD3 ARG A 69 -13.194 6.630 -3.661 1.00 0.00 H new ATOM 0 HE ARG A 69 -10.844 7.022 -3.832 1.00 0.00 H new ATOM 0 HH11 ARG A 69 -11.880 4.133 -5.506 1.00 0.00 H new ATOM 0 HH12 ARG A 69 -10.292 3.825 -6.217 1.00 0.00 H new ATOM 0 HH21 ARG A 69 -8.813 6.629 -4.744 1.00 0.00 H new ATOM 0 HH22 ARG A 69 -8.571 5.225 -5.789 1.00 0.00 H new ATOM 1075 N THR A 70 -12.495 3.321 0.926 1.00 0.00 N ATOM 1076 CA THR A 70 -12.181 3.614 2.354 1.00 0.00 C ATOM 1077 C THR A 70 -11.282 4.845 2.448 1.00 0.00 C ATOM 1078 O THR A 70 -10.827 5.376 1.456 1.00 0.00 O ATOM 1079 CB THR A 70 -11.446 2.426 2.977 1.00 0.00 C ATOM 1080 OG1 THR A 70 -11.047 1.525 1.954 1.00 0.00 O ATOM 1081 CG2 THR A 70 -12.362 1.706 3.966 1.00 0.00 C ATOM 0 H THR A 70 -11.911 2.607 0.491 1.00 0.00 H new ATOM 0 HA THR A 70 -13.115 3.796 2.886 1.00 0.00 H new ATOM 0 HB THR A 70 -10.565 2.789 3.507 1.00 0.00 H new ATOM 0 HG1 THR A 70 -10.575 0.765 2.353 1.00 0.00 H new ATOM 0 HG21 THR A 70 -11.831 0.861 4.405 1.00 0.00 H new ATOM 0 HG22 THR A 70 -12.660 2.397 4.755 1.00 0.00 H new ATOM 0 HG23 THR A 70 -13.249 1.346 3.445 1.00 0.00 H new ATOM 1089 N TYR A 71 -11.008 5.286 3.647 1.00 0.00 N ATOM 1090 CA TYR A 71 -10.125 6.465 3.835 1.00 0.00 C ATOM 1091 C TYR A 71 -9.553 6.427 5.251 1.00 0.00 C ATOM 1092 O TYR A 71 -9.797 5.497 5.994 1.00 0.00 O ATOM 1093 CB TYR A 71 -10.925 7.748 3.629 1.00 0.00 C ATOM 1094 CG TYR A 71 -11.391 7.808 2.195 1.00 0.00 C ATOM 1095 CD1 TYR A 71 -10.524 8.272 1.197 1.00 0.00 C ATOM 1096 CD2 TYR A 71 -12.685 7.395 1.862 1.00 0.00 C ATOM 1097 CE1 TYR A 71 -10.953 8.322 -0.133 1.00 0.00 C ATOM 1098 CE2 TYR A 71 -13.114 7.445 0.530 1.00 0.00 C ATOM 1099 CZ TYR A 71 -12.248 7.909 -0.467 1.00 0.00 C ATOM 1100 OH TYR A 71 -12.671 7.960 -1.779 1.00 0.00 O ATOM 0 H TYR A 71 -11.363 4.873 4.509 1.00 0.00 H new ATOM 0 HA TYR A 71 -9.312 6.441 3.109 1.00 0.00 H new ATOM 0 HB2 TYR A 71 -11.780 7.772 4.305 1.00 0.00 H new ATOM 0 HB3 TYR A 71 -10.310 8.617 3.862 1.00 0.00 H new ATOM 0 HD1 TYR A 71 -9.525 8.591 1.455 1.00 0.00 H new ATOM 0 HD2 TYR A 71 -13.353 7.038 2.632 1.00 0.00 H new ATOM 0 HE1 TYR A 71 -10.285 8.679 -0.903 1.00 0.00 H new ATOM 0 HE2 TYR A 71 -14.113 7.126 0.272 1.00 0.00 H new ATOM 0 HH TYR A 71 -13.583 7.607 -1.843 1.00 0.00 H new ATOM 1110 N LEU A 72 -8.779 7.413 5.620 1.00 0.00 N ATOM 1111 CA LEU A 72 -8.161 7.424 6.980 1.00 0.00 C ATOM 1112 C LEU A 72 -8.722 8.575 7.815 1.00 0.00 C ATOM 1113 O LEU A 72 -8.380 8.731 8.970 1.00 0.00 O ATOM 1114 CB LEU A 72 -6.641 7.592 6.858 1.00 0.00 C ATOM 1115 CG LEU A 72 -6.222 7.603 5.383 1.00 0.00 C ATOM 1116 CD1 LEU A 72 -4.721 7.880 5.285 1.00 0.00 C ATOM 1117 CD2 LEU A 72 -6.523 6.240 4.751 1.00 0.00 C ATOM 0 H LEU A 72 -8.547 8.216 5.035 1.00 0.00 H new ATOM 0 HA LEU A 72 -8.393 6.479 7.470 1.00 0.00 H new ATOM 0 HB2 LEU A 72 -6.332 8.521 7.338 1.00 0.00 H new ATOM 0 HB3 LEU A 72 -6.136 6.780 7.380 1.00 0.00 H new ATOM 0 HG LEU A 72 -6.777 8.379 4.856 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -4.420 7.888 4.237 1.00 0.00 H new ATOM 0 HD12 LEU A 72 -4.500 8.848 5.734 1.00 0.00 H new ATOM 0 HD13 LEU A 72 -4.172 7.101 5.814 1.00 0.00 H new ATOM 0 HD21 LEU A 72 -6.224 6.251 3.703 1.00 0.00 H new ATOM 0 HD22 LEU A 72 -5.968 5.464 5.278 1.00 0.00 H new ATOM 0 HD23 LEU A 72 -7.591 6.034 4.822 1.00 0.00 H new ATOM 1129 N SER A 73 -9.574 9.388 7.255 1.00 0.00 N ATOM 1130 CA SER A 73 -10.128 10.518 8.050 1.00 0.00 C ATOM 1131 C SER A 73 -11.486 10.929 7.490 1.00 0.00 C ATOM 1132 O SER A 73 -11.644 11.117 6.300 1.00 0.00 O ATOM 1133 CB SER A 73 -9.169 11.706 7.980 1.00 0.00 C ATOM 1134 OG SER A 73 -7.830 11.231 8.013 1.00 0.00 O ATOM 0 H SER A 73 -9.907 9.321 6.293 1.00 0.00 H new ATOM 0 HA SER A 73 -10.248 10.203 9.087 1.00 0.00 H new ATOM 0 HB2 SER A 73 -9.343 12.275 7.067 1.00 0.00 H new ATOM 0 HB3 SER A 73 -9.348 12.382 8.816 1.00 0.00 H new ATOM 0 HG SER A 73 -7.212 11.990 7.967 1.00 0.00 H new ATOM 1140 N GLN A 74 -12.467 11.068 8.343 1.00 0.00 N ATOM 1141 CA GLN A 74 -13.821 11.471 7.873 1.00 0.00 C ATOM 1142 C GLN A 74 -13.681 12.598 6.850 1.00 0.00 C ATOM 1143 O GLN A 74 -14.481 12.739 5.953 1.00 0.00 O ATOM 1144 CB GLN A 74 -14.650 11.961 9.061 1.00 0.00 C ATOM 1145 CG GLN A 74 -16.128 11.657 8.813 1.00 0.00 C ATOM 1146 CD GLN A 74 -16.433 10.220 9.239 1.00 0.00 C ATOM 1147 OE1 GLN A 74 -16.144 9.237 8.429 1.00 0.00 O flip ATOM 1148 NE2 GLN A 74 -16.941 9.987 10.318 1.00 0.00 N flip ATOM 0 H GLN A 74 -12.386 10.919 9.349 1.00 0.00 H new ATOM 0 HA GLN A 74 -14.319 10.617 7.414 1.00 0.00 H new ATOM 0 HB2 GLN A 74 -14.316 11.473 9.977 1.00 0.00 H new ATOM 0 HB3 GLN A 74 -14.507 13.033 9.201 1.00 0.00 H new ATOM 0 HG2 GLN A 74 -16.752 12.354 9.373 1.00 0.00 H new ATOM 0 HG3 GLN A 74 -16.366 11.793 7.758 1.00 0.00 H new ATOM 0 HE21 GLN A 74 -17.167 10.754 10.951 1.00 0.00 H new ATOM 0 HE22 GLN A 74 -17.141 9.025 10.590 1.00 0.00 H new ATOM 1157 N ARG A 75 -12.661 13.398 6.985 1.00 0.00 N ATOM 1158 CA ARG A 75 -12.453 14.520 6.029 1.00 0.00 C ATOM 1159 C ARG A 75 -12.198 13.973 4.622 1.00 0.00 C ATOM 1160 O ARG A 75 -12.601 14.559 3.637 1.00 0.00 O ATOM 1161 CB ARG A 75 -11.238 15.333 6.481 1.00 0.00 C ATOM 1162 CG ARG A 75 -11.130 16.610 5.648 1.00 0.00 C ATOM 1163 CD ARG A 75 -9.666 16.858 5.282 1.00 0.00 C ATOM 1164 NE ARG A 75 -9.506 18.255 4.790 1.00 0.00 N ATOM 1165 CZ ARG A 75 -9.502 19.249 5.637 1.00 0.00 C ATOM 1166 NH1 ARG A 75 -9.639 19.018 6.914 1.00 0.00 N ATOM 1167 NH2 ARG A 75 -9.362 20.472 5.206 1.00 0.00 N ATOM 0 H ARG A 75 -11.959 13.322 7.721 1.00 0.00 H new ATOM 0 HA ARG A 75 -13.343 15.149 6.009 1.00 0.00 H new ATOM 0 HB2 ARG A 75 -11.330 15.584 7.538 1.00 0.00 H new ATOM 0 HB3 ARG A 75 -10.331 14.739 6.372 1.00 0.00 H new ATOM 0 HG2 ARG A 75 -11.732 16.519 4.744 1.00 0.00 H new ATOM 0 HG3 ARG A 75 -11.524 17.457 6.209 1.00 0.00 H new ATOM 0 HD2 ARG A 75 -9.030 16.692 6.151 1.00 0.00 H new ATOM 0 HD3 ARG A 75 -9.347 16.152 4.515 1.00 0.00 H new ATOM 0 HE ARG A 75 -9.400 18.435 3.792 1.00 0.00 H new ATOM 0 HH11 ARG A 75 -9.749 18.061 7.250 1.00 0.00 H new ATOM 0 HH12 ARG A 75 -9.636 19.794 7.576 1.00 0.00 H new ATOM 0 HH21 ARG A 75 -9.256 20.652 4.208 1.00 0.00 H new ATOM 0 HH22 ARG A 75 -9.359 21.249 5.867 1.00 0.00 H new ATOM 1181 N ASP A 76 -11.530 12.861 4.520 1.00 0.00 N ATOM 1182 CA ASP A 76 -11.245 12.285 3.178 1.00 0.00 C ATOM 1183 C ASP A 76 -12.477 11.527 2.700 1.00 0.00 C ATOM 1184 O ASP A 76 -12.842 11.556 1.539 1.00 0.00 O ATOM 1185 CB ASP A 76 -10.056 11.328 3.276 1.00 0.00 C ATOM 1186 CG ASP A 76 -8.760 12.097 3.018 1.00 0.00 C ATOM 1187 OD1 ASP A 76 -8.626 12.650 1.939 1.00 0.00 O ATOM 1188 OD2 ASP A 76 -7.921 12.119 3.904 1.00 0.00 O ATOM 0 H ASP A 76 -11.168 12.325 5.309 1.00 0.00 H new ATOM 0 HA ASP A 76 -11.004 13.081 2.473 1.00 0.00 H new ATOM 0 HB2 ASP A 76 -10.027 10.867 4.263 1.00 0.00 H new ATOM 0 HB3 ASP A 76 -10.164 10.522 2.550 1.00 0.00 H new ATOM 1193 N LEU A 77 -13.134 10.867 3.602 1.00 0.00 N ATOM 1194 CA LEU A 77 -14.350 10.121 3.241 1.00 0.00 C ATOM 1195 C LEU A 77 -15.456 11.129 3.025 1.00 0.00 C ATOM 1196 O LEU A 77 -16.329 10.941 2.210 1.00 0.00 O ATOM 1197 CB LEU A 77 -14.712 9.186 4.390 1.00 0.00 C ATOM 1198 CG LEU A 77 -16.110 8.610 4.177 1.00 0.00 C ATOM 1199 CD1 LEU A 77 -16.092 7.124 4.524 1.00 0.00 C ATOM 1200 CD2 LEU A 77 -17.099 9.338 5.092 1.00 0.00 C ATOM 0 H LEU A 77 -12.873 10.815 4.587 1.00 0.00 H new ATOM 0 HA LEU A 77 -14.200 9.530 2.338 1.00 0.00 H new ATOM 0 HB2 LEU A 77 -13.983 8.378 4.455 1.00 0.00 H new ATOM 0 HB3 LEU A 77 -14.673 9.727 5.335 1.00 0.00 H new ATOM 0 HG LEU A 77 -16.413 8.740 3.138 1.00 0.00 H new ATOM 0 HD11 LEU A 77 -17.087 6.703 4.375 1.00 0.00 H new ATOM 0 HD12 LEU A 77 -15.380 6.609 3.880 1.00 0.00 H new ATOM 0 HD13 LEU A 77 -15.797 6.997 5.566 1.00 0.00 H new ATOM 0 HD21 LEU A 77 -18.099 8.931 4.944 1.00 0.00 H new ATOM 0 HD22 LEU A 77 -16.801 9.201 6.132 1.00 0.00 H new ATOM 0 HD23 LEU A 77 -17.101 10.401 4.852 1.00 0.00 H new ATOM 1212 N GLN A 78 -15.410 12.223 3.727 1.00 0.00 N ATOM 1213 CA GLN A 78 -16.453 13.247 3.515 1.00 0.00 C ATOM 1214 C GLN A 78 -16.180 13.858 2.159 1.00 0.00 C ATOM 1215 O GLN A 78 -17.077 14.213 1.409 1.00 0.00 O ATOM 1216 CB GLN A 78 -16.391 14.321 4.607 1.00 0.00 C ATOM 1217 CG GLN A 78 -17.536 15.318 4.409 1.00 0.00 C ATOM 1218 CD GLN A 78 -18.875 14.616 4.654 1.00 0.00 C ATOM 1219 OE1 GLN A 78 -19.378 14.613 5.760 1.00 0.00 O ATOM 1220 NE2 GLN A 78 -19.477 14.013 3.663 1.00 0.00 N ATOM 0 H GLN A 78 -14.704 12.447 4.428 1.00 0.00 H new ATOM 0 HA GLN A 78 -17.449 12.805 3.559 1.00 0.00 H new ATOM 0 HB2 GLN A 78 -16.464 13.858 5.591 1.00 0.00 H new ATOM 0 HB3 GLN A 78 -15.433 14.839 4.568 1.00 0.00 H new ATOM 0 HG2 GLN A 78 -17.423 16.158 5.095 1.00 0.00 H new ATOM 0 HG3 GLN A 78 -17.507 15.725 3.398 1.00 0.00 H new ATOM 0 HE21 GLN A 78 -19.056 14.015 2.734 1.00 0.00 H new ATOM 0 HE22 GLN A 78 -20.368 13.541 3.819 1.00 0.00 H new ATOM 1229 N ALA A 79 -14.929 13.944 1.822 1.00 0.00 N ATOM 1230 CA ALA A 79 -14.564 14.490 0.504 1.00 0.00 C ATOM 1231 C ALA A 79 -14.935 13.451 -0.544 1.00 0.00 C ATOM 1232 O ALA A 79 -15.086 13.759 -1.707 1.00 0.00 O ATOM 1233 CB ALA A 79 -13.062 14.767 0.449 1.00 0.00 C ATOM 0 H ALA A 79 -14.145 13.657 2.408 1.00 0.00 H new ATOM 0 HA ALA A 79 -15.091 15.426 0.321 1.00 0.00 H new ATOM 0 HB1 ALA A 79 -12.802 15.170 -0.530 1.00 0.00 H new ATOM 0 HB2 ALA A 79 -12.797 15.489 1.221 1.00 0.00 H new ATOM 0 HB3 ALA A 79 -12.515 13.839 0.616 1.00 0.00 H new ATOM 1239 N HIS A 80 -15.092 12.213 -0.144 1.00 0.00 N ATOM 1240 CA HIS A 80 -15.456 11.178 -1.149 1.00 0.00 C ATOM 1241 C HIS A 80 -16.911 11.384 -1.554 1.00 0.00 C ATOM 1242 O HIS A 80 -17.253 11.404 -2.721 1.00 0.00 O ATOM 1243 CB HIS A 80 -15.273 9.778 -0.567 1.00 0.00 C ATOM 1244 CG HIS A 80 -15.784 8.764 -1.552 1.00 0.00 C ATOM 1245 ND1 HIS A 80 -15.023 8.317 -2.620 1.00 0.00 N ATOM 1246 CD2 HIS A 80 -16.983 8.109 -1.644 1.00 0.00 C ATOM 1247 CE1 HIS A 80 -15.770 7.431 -3.304 1.00 0.00 C ATOM 1248 NE2 HIS A 80 -16.974 7.267 -2.751 1.00 0.00 N ATOM 0 H HIS A 80 -14.986 11.883 0.815 1.00 0.00 H new ATOM 0 HA HIS A 80 -14.807 11.273 -2.019 1.00 0.00 H new ATOM 0 HB2 HIS A 80 -14.220 9.595 -0.352 1.00 0.00 H new ATOM 0 HB3 HIS A 80 -15.811 9.690 0.377 1.00 0.00 H new ATOM 0 HD1 HIS A 80 -14.071 8.606 -2.846 1.00 0.00 H new ATOM 0 HD2 HIS A 80 -17.811 8.228 -0.960 1.00 0.00 H new ATOM 0 HE1 HIS A 80 -15.436 6.915 -4.192 1.00 0.00 H new ATOM 1256 N ILE A 81 -17.765 11.550 -0.590 1.00 0.00 N ATOM 1257 CA ILE A 81 -19.207 11.773 -0.888 1.00 0.00 C ATOM 1258 C ILE A 81 -19.358 12.973 -1.804 1.00 0.00 C ATOM 1259 O ILE A 81 -20.024 12.915 -2.813 1.00 0.00 O ATOM 1260 CB ILE A 81 -19.970 12.075 0.401 1.00 0.00 C ATOM 1261 CG1 ILE A 81 -19.358 11.308 1.565 1.00 0.00 C ATOM 1262 CG2 ILE A 81 -21.442 11.700 0.247 1.00 0.00 C ATOM 1263 CD1 ILE A 81 -19.193 9.828 1.211 1.00 0.00 C ATOM 0 H ILE A 81 -17.527 11.541 0.402 1.00 0.00 H new ATOM 0 HA ILE A 81 -19.603 10.874 -1.360 1.00 0.00 H new ATOM 0 HB ILE A 81 -19.899 13.144 0.604 1.00 0.00 H new ATOM 0 HG12 ILE A 81 -18.389 11.736 1.820 1.00 0.00 H new ATOM 0 HG13 ILE A 81 -19.992 11.408 2.446 1.00 0.00 H new ATOM 0 HG21 ILE A 81 -21.973 11.921 1.173 1.00 0.00 H new ATOM 0 HG22 ILE A 81 -21.881 12.275 -0.568 1.00 0.00 H new ATOM 0 HG23 ILE A 81 -21.525 10.636 0.026 1.00 0.00 H new ATOM 0 HD11 ILE A 81 -18.754 9.298 2.057 1.00 0.00 H new ATOM 0 HD12 ILE A 81 -20.168 9.398 0.980 1.00 0.00 H new ATOM 0 HD13 ILE A 81 -18.540 9.732 0.344 1.00 0.00 H new ATOM 1275 N ASN A 82 -18.761 14.065 -1.445 1.00 0.00 N ATOM 1276 CA ASN A 82 -18.891 15.283 -2.277 1.00 0.00 C ATOM 1277 C ASN A 82 -18.113 15.110 -3.571 1.00 0.00 C ATOM 1278 O ASN A 82 -18.326 15.831 -4.526 1.00 0.00 O ATOM 1279 CB ASN A 82 -18.339 16.486 -1.508 1.00 0.00 C ATOM 1280 CG ASN A 82 -18.707 16.359 -0.029 1.00 0.00 C ATOM 1281 OD1 ASN A 82 -17.811 16.629 0.879 1.00 0.00 O flip ATOM 1282 ND2 ASN A 82 -19.823 16.011 0.304 1.00 0.00 N flip ATOM 0 H ASN A 82 -18.186 14.168 -0.609 1.00 0.00 H new ATOM 0 HA ASN A 82 -19.943 15.448 -2.510 1.00 0.00 H new ATOM 0 HB2 ASN A 82 -17.256 16.537 -1.621 1.00 0.00 H new ATOM 0 HB3 ASN A 82 -18.747 17.411 -1.917 1.00 0.00 H new ATOM 0 HD21 ASN A 82 -20.524 15.800 -0.406 1.00 0.00 H new ATOM 0 HD22 ASN A 82 -20.058 15.930 1.293 1.00 0.00 H new ATOM 1289 N HIS A 83 -17.195 14.182 -3.616 1.00 0.00 N ATOM 1290 CA HIS A 83 -16.406 14.022 -4.861 1.00 0.00 C ATOM 1291 C HIS A 83 -17.088 13.078 -5.858 1.00 0.00 C ATOM 1292 O HIS A 83 -16.849 13.177 -7.045 1.00 0.00 O ATOM 1293 CB HIS A 83 -15.010 13.492 -4.532 1.00 0.00 C ATOM 1294 CG HIS A 83 -14.165 14.611 -3.987 1.00 0.00 C ATOM 1295 ND1 HIS A 83 -12.778 14.566 -4.005 1.00 0.00 N ATOM 1296 CD2 HIS A 83 -14.494 15.811 -3.407 1.00 0.00 C ATOM 1297 CE1 HIS A 83 -12.327 15.707 -3.452 1.00 0.00 C ATOM 1298 NE2 HIS A 83 -13.333 16.498 -3.072 1.00 0.00 N ATOM 0 H HIS A 83 -16.963 13.541 -2.857 1.00 0.00 H new ATOM 0 HA HIS A 83 -16.332 15.005 -5.326 1.00 0.00 H new ATOM 0 HB2 HIS A 83 -15.078 12.685 -3.803 1.00 0.00 H new ATOM 0 HB3 HIS A 83 -14.547 13.075 -5.427 1.00 0.00 H new ATOM 0 HD2 HIS A 83 -15.500 16.166 -3.237 1.00 0.00 H new ATOM 0 HE1 HIS A 83 -11.282 15.952 -3.331 1.00 0.00 H new ATOM 0 HE2 HIS A 83 -13.264 17.414 -2.629 1.00 0.00 H new ATOM 1307 N ARG A 84 -17.890 12.137 -5.402 1.00 0.00 N ATOM 1308 CA ARG A 84 -18.516 11.175 -6.366 1.00 0.00 C ATOM 1309 C ARG A 84 -20.032 11.071 -6.175 1.00 0.00 C ATOM 1310 O ARG A 84 -20.743 10.698 -7.088 1.00 0.00 O ATOM 1311 CB ARG A 84 -17.886 9.784 -6.183 1.00 0.00 C ATOM 1312 CG ARG A 84 -16.386 9.911 -5.858 1.00 0.00 C ATOM 1313 CD ARG A 84 -15.626 10.434 -7.082 1.00 0.00 C ATOM 1314 NE ARG A 84 -14.508 9.504 -7.406 1.00 0.00 N ATOM 1315 CZ ARG A 84 -14.742 8.417 -8.089 1.00 0.00 C ATOM 1316 NH1 ARG A 84 -15.953 8.145 -8.489 1.00 0.00 N ATOM 1317 NH2 ARG A 84 -13.763 7.602 -8.374 1.00 0.00 N ATOM 0 H ARG A 84 -18.133 11.997 -4.421 1.00 0.00 H new ATOM 0 HA ARG A 84 -18.331 11.550 -7.373 1.00 0.00 H new ATOM 0 HB2 ARG A 84 -18.394 9.251 -5.380 1.00 0.00 H new ATOM 0 HB3 ARG A 84 -18.019 9.195 -7.091 1.00 0.00 H new ATOM 0 HG2 ARG A 84 -16.244 10.588 -5.015 1.00 0.00 H new ATOM 0 HG3 ARG A 84 -15.987 8.942 -5.559 1.00 0.00 H new ATOM 0 HD2 ARG A 84 -16.301 10.519 -7.934 1.00 0.00 H new ATOM 0 HD3 ARG A 84 -15.237 11.432 -6.883 1.00 0.00 H new ATOM 0 HE ARG A 84 -13.560 9.717 -7.094 1.00 0.00 H new ATOM 0 HH11 ARG A 84 -16.718 8.782 -8.268 1.00 0.00 H new ATOM 0 HH12 ARG A 84 -16.135 7.295 -9.023 1.00 0.00 H new ATOM 0 HH21 ARG A 84 -12.815 7.815 -8.063 1.00 0.00 H new ATOM 0 HH22 ARG A 84 -13.946 6.752 -8.908 1.00 0.00 H new ATOM 1331 N HIS A 85 -20.537 11.382 -5.013 1.00 0.00 N ATOM 1332 CA HIS A 85 -22.008 11.281 -4.788 1.00 0.00 C ATOM 1333 C HIS A 85 -22.621 12.676 -4.851 1.00 0.00 C ATOM 1334 O HIS A 85 -23.611 12.903 -5.517 1.00 0.00 O ATOM 1335 CB HIS A 85 -22.272 10.666 -3.412 1.00 0.00 C ATOM 1336 CG HIS A 85 -21.430 9.429 -3.245 1.00 0.00 C ATOM 1337 ND1 HIS A 85 -21.984 8.182 -3.006 1.00 0.00 N ATOM 1338 CD2 HIS A 85 -20.071 9.234 -3.274 1.00 0.00 C ATOM 1339 CE1 HIS A 85 -20.973 7.301 -2.901 1.00 0.00 C ATOM 1340 NE2 HIS A 85 -19.784 7.889 -3.057 1.00 0.00 N ATOM 0 H HIS A 85 -19.996 11.702 -4.210 1.00 0.00 H new ATOM 0 HA HIS A 85 -22.455 10.650 -5.556 1.00 0.00 H new ATOM 0 HB2 HIS A 85 -22.038 11.387 -2.629 1.00 0.00 H new ATOM 0 HB3 HIS A 85 -23.328 10.416 -3.310 1.00 0.00 H new ATOM 0 HD2 HIS A 85 -19.336 10.007 -3.440 1.00 0.00 H new ATOM 0 HE1 HIS A 85 -21.107 6.246 -2.713 1.00 0.00 H new ATOM 0 HE2 HIS A 85 -18.865 7.448 -3.024 1.00 0.00 H new