USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=12 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= 0.684 X(o=1.3,f=1.4) USER MOD Set 1.2: A 26 TYR OH : rot 180:sc= 0.625 USER MOD Single : A 5 THR OG1 : rot -80:sc= 1.29 USER MOD Single : A 9 ASN :FLIP amide:sc= -0.525 F(o=-3!,f=-0.53) USER MOD Single : A 20 THR OG1 : rot 180:sc= -0.669 USER MOD Single : A 25 LYS NZ :NH3+ 174:sc= -1.59 (180deg=-1.73) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 171:sc= 0.58 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 -161:sc= -0.121 (180deg=-0.637) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 109:sc= 0.715 USER MOD Single : A 46 ASN : amide:sc= -0.0376 K(o=-0.038,f=-2.1) USER MOD Single : A 47 TYR OH : rot -151:sc= 1.37 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 64 N THR A 5 9.593 0.905 -1.210 1.00 0.00 N ATOM 65 CA THR A 5 8.745 -0.248 -1.435 1.00 0.00 C ATOM 66 C THR A 5 9.318 -1.186 -2.489 1.00 0.00 C ATOM 67 O THR A 5 10.349 -0.912 -3.108 1.00 0.00 O ATOM 68 CB THR A 5 7.358 0.210 -1.882 1.00 0.00 C ATOM 69 OG1 THR A 5 7.453 1.336 -2.736 1.00 0.00 O ATOM 70 CG2 THR A 5 6.434 0.571 -0.745 1.00 0.00 C ATOM 0 HA THR A 5 8.684 -0.793 -0.493 1.00 0.00 H new ATOM 0 HB THR A 5 6.933 -0.650 -2.401 1.00 0.00 H new ATOM 0 HG1 THR A 5 7.585 2.144 -2.198 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.470 0.886 -1.145 1.00 0.00 H new ATOM 0 HG22 THR A 5 6.293 -0.297 -0.101 1.00 0.00 H new ATOM 0 HG23 THR A 5 6.870 1.385 -0.166 1.00 0.00 H new ATOM 78 N VAL A 6 8.593 -2.271 -2.700 1.00 0.00 N ATOM 79 CA VAL A 6 8.901 -3.281 -3.679 1.00 0.00 C ATOM 80 C VAL A 6 7.610 -3.496 -4.432 1.00 0.00 C ATOM 81 O VAL A 6 6.587 -3.070 -3.946 1.00 0.00 O ATOM 82 CB VAL A 6 9.402 -4.581 -2.981 1.00 0.00 C ATOM 83 CG1 VAL A 6 8.987 -4.618 -1.516 1.00 0.00 C ATOM 84 CG2 VAL A 6 8.918 -5.844 -3.671 1.00 0.00 C ATOM 0 H VAL A 6 7.744 -2.473 -2.171 1.00 0.00 H new ATOM 0 HA VAL A 6 9.704 -2.985 -4.355 1.00 0.00 H new ATOM 0 HB VAL A 6 10.489 -4.555 -3.052 1.00 0.00 H new ATOM 0 HG11 VAL A 6 9.352 -5.537 -1.058 1.00 0.00 H new ATOM 0 HG12 VAL A 6 9.412 -3.760 -0.996 1.00 0.00 H new ATOM 0 HG13 VAL A 6 7.900 -4.584 -1.445 1.00 0.00 H new ATOM 0 HG21 VAL A 6 9.298 -6.717 -3.141 1.00 0.00 H new ATOM 0 HG22 VAL A 6 7.828 -5.865 -3.669 1.00 0.00 H new ATOM 0 HG23 VAL A 6 9.280 -5.858 -4.699 1.00 0.00 H new ATOM 94 N GLY A 7 7.611 -4.096 -5.599 1.00 0.00 N ATOM 95 CA GLY A 7 6.336 -4.254 -6.274 1.00 0.00 C ATOM 96 C GLY A 7 5.791 -2.922 -6.745 1.00 0.00 C ATOM 97 O GLY A 7 6.557 -1.998 -7.036 1.00 0.00 O ATOM 0 H GLY A 7 8.429 -4.466 -6.083 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.455 -4.922 -7.127 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.621 -4.723 -5.598 1.00 0.00 H new ATOM 101 N GLY A 8 4.466 -2.821 -6.754 1.00 0.00 N ATOM 102 CA GLY A 8 3.771 -1.596 -7.120 1.00 0.00 C ATOM 103 C GLY A 8 4.343 -0.847 -8.312 1.00 0.00 C ATOM 104 O GLY A 8 4.760 -1.447 -9.303 1.00 0.00 O ATOM 0 H GLY A 8 3.843 -3.590 -6.507 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.730 -1.840 -7.332 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.773 -0.928 -6.259 1.00 0.00 H new ATOM 108 N ASN A 9 4.354 0.479 -8.201 1.00 0.00 N ATOM 109 CA ASN A 9 4.873 1.360 -9.251 1.00 0.00 C ATOM 110 C ASN A 9 5.221 2.713 -8.647 1.00 0.00 C ATOM 111 O ASN A 9 4.948 3.760 -9.230 1.00 0.00 O ATOM 112 CB ASN A 9 3.874 1.568 -10.417 1.00 0.00 C ATOM 113 CG ASN A 9 2.404 1.650 -10.029 1.00 0.00 C ATOM 114 OD1 ASN A 9 2.128 1.851 -8.759 1.00 0.00 O flip ATOM 115 ND2 ASN A 9 1.524 1.566 -10.884 1.00 0.00 N flip ATOM 0 H ASN A 9 4.004 0.976 -7.382 1.00 0.00 H new ATOM 0 HA ASN A 9 5.757 0.875 -9.665 1.00 0.00 H new ATOM 0 HB2 ASN A 9 4.143 2.485 -10.940 1.00 0.00 H new ATOM 0 HB3 ASN A 9 3.997 0.749 -11.125 1.00 0.00 H new ATOM 0 HD21 ASN A 9 1.775 1.410 -11.860 1.00 0.00 H new ATOM 0 HD22 ASN A 9 0.543 1.653 -10.617 1.00 0.00 H new ATOM 147 N ALA A 13 9.449 5.216 -3.244 1.00 0.00 N ATOM 148 CA ALA A 13 8.460 5.805 -2.356 1.00 0.00 C ATOM 149 C ALA A 13 8.037 4.828 -1.271 1.00 0.00 C ATOM 150 O ALA A 13 7.815 3.650 -1.537 1.00 0.00 O ATOM 151 CB ALA A 13 7.240 6.276 -3.135 1.00 0.00 C ATOM 0 HA ALA A 13 8.926 6.667 -1.879 1.00 0.00 H new ATOM 0 HB1 ALA A 13 6.516 6.712 -2.447 1.00 0.00 H new ATOM 0 HB2 ALA A 13 7.543 7.025 -3.867 1.00 0.00 H new ATOM 0 HB3 ALA A 13 6.787 5.428 -3.649 1.00 0.00 H new ATOM 157 N PRO A 14 7.899 5.318 -0.037 1.00 0.00 N ATOM 158 CA PRO A 14 7.478 4.511 1.096 1.00 0.00 C ATOM 159 C PRO A 14 5.957 4.429 1.197 1.00 0.00 C ATOM 160 O PRO A 14 5.239 5.214 0.568 1.00 0.00 O ATOM 161 CB PRO A 14 8.059 5.270 2.290 1.00 0.00 C ATOM 162 CG PRO A 14 8.131 6.700 1.858 1.00 0.00 C ATOM 163 CD PRO A 14 8.124 6.720 0.345 1.00 0.00 C ATOM 0 HA PRO A 14 7.817 3.477 1.026 1.00 0.00 H new ATOM 0 HB2 PRO A 14 7.428 5.158 3.171 1.00 0.00 H new ATOM 0 HB3 PRO A 14 9.046 4.890 2.554 1.00 0.00 H new ATOM 0 HG2 PRO A 14 7.285 7.263 2.253 1.00 0.00 H new ATOM 0 HG3 PRO A 14 9.035 7.172 2.243 1.00 0.00 H new ATOM 0 HD2 PRO A 14 7.337 7.368 -0.040 1.00 0.00 H new ATOM 0 HD3 PRO A 14 9.068 7.094 -0.052 1.00 0.00 H new ATOM 171 N CYS A 15 5.464 3.488 1.988 1.00 0.00 N ATOM 172 CA CYS A 15 4.027 3.328 2.166 1.00 0.00 C ATOM 173 C CYS A 15 3.478 4.476 3.014 1.00 0.00 C ATOM 174 O CYS A 15 4.083 4.853 4.018 1.00 0.00 O ATOM 175 CB CYS A 15 3.707 2.002 2.856 1.00 0.00 C ATOM 176 SG CYS A 15 4.867 0.643 2.489 1.00 0.00 S ATOM 0 H CYS A 15 6.034 2.826 2.515 1.00 0.00 H new ATOM 0 HA CYS A 15 3.561 3.336 1.181 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.691 2.165 3.934 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.703 1.691 2.566 1.00 0.00 H new ATOM 181 N VAL A 16 2.338 5.030 2.618 1.00 0.00 N ATOM 182 CA VAL A 16 1.737 6.132 3.359 1.00 0.00 C ATOM 183 C VAL A 16 0.500 5.680 4.132 1.00 0.00 C ATOM 184 O VAL A 16 -0.607 5.656 3.591 1.00 0.00 O ATOM 185 CB VAL A 16 1.344 7.298 2.419 1.00 0.00 C ATOM 186 CG1 VAL A 16 0.762 8.471 3.196 1.00 0.00 C ATOM 187 CG2 VAL A 16 2.529 7.754 1.588 1.00 0.00 C ATOM 0 H VAL A 16 1.814 4.737 1.793 1.00 0.00 H new ATOM 0 HA VAL A 16 2.492 6.478 4.065 1.00 0.00 H new ATOM 0 HB VAL A 16 0.573 6.923 1.746 1.00 0.00 H new ATOM 0 HG11 VAL A 16 0.498 9.271 2.504 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -0.129 8.146 3.732 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.501 8.838 3.909 1.00 0.00 H new ATOM 0 HG21 VAL A 16 2.223 8.573 0.937 1.00 0.00 H new ATOM 0 HG22 VAL A 16 3.327 8.093 2.248 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.889 6.923 0.981 1.00 0.00 H new ATOM 197 N PHE A 17 0.682 5.349 5.403 1.00 0.00 N ATOM 198 CA PHE A 17 -0.431 4.952 6.233 1.00 0.00 C ATOM 199 C PHE A 17 -0.953 6.116 7.053 1.00 0.00 C ATOM 200 O PHE A 17 -0.198 6.990 7.480 1.00 0.00 O ATOM 201 CB PHE A 17 -0.101 3.803 7.176 1.00 0.00 C ATOM 202 CG PHE A 17 0.762 2.711 6.624 1.00 0.00 C ATOM 203 CD1 PHE A 17 0.254 1.834 5.692 1.00 0.00 C ATOM 204 CD2 PHE A 17 2.049 2.534 7.073 1.00 0.00 C ATOM 205 CE1 PHE A 17 1.018 0.791 5.208 1.00 0.00 C ATOM 206 CE2 PHE A 17 2.830 1.496 6.593 1.00 0.00 C ATOM 207 CZ PHE A 17 2.314 0.616 5.656 1.00 0.00 C ATOM 0 H PHE A 17 1.587 5.349 5.874 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.196 4.609 5.537 1.00 0.00 H new ATOM 0 HB2 PHE A 17 0.392 4.215 8.056 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -1.038 3.359 7.514 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -0.757 1.964 5.334 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.456 3.212 7.809 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.603 0.111 4.479 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.842 1.373 6.949 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.917 -0.197 5.280 1.00 0.00 H new ATOM 217 N PRO A 18 -2.266 6.122 7.283 1.00 0.00 N ATOM 218 CA PRO A 18 -3.152 5.083 6.771 1.00 0.00 C ATOM 219 C PRO A 18 -3.572 5.353 5.334 1.00 0.00 C ATOM 220 O PRO A 18 -4.028 6.456 5.028 1.00 0.00 O ATOM 221 CB PRO A 18 -4.374 5.162 7.690 1.00 0.00 C ATOM 222 CG PRO A 18 -4.144 6.326 8.618 1.00 0.00 C ATOM 223 CD PRO A 18 -3.004 7.127 8.045 1.00 0.00 C ATOM 0 HA PRO A 18 -2.668 4.106 6.764 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -5.286 5.304 7.110 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -4.495 4.237 8.253 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -5.043 6.938 8.700 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -3.904 5.977 9.622 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -3.357 7.940 7.410 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -2.390 7.576 8.826 1.00 0.00 H new ATOM 231 N PHE A 19 -3.467 4.357 4.451 1.00 0.00 N ATOM 232 CA PHE A 19 -3.906 4.585 3.076 1.00 0.00 C ATOM 233 C PHE A 19 -5.391 4.307 3.018 1.00 0.00 C ATOM 234 O PHE A 19 -6.069 4.331 4.048 1.00 0.00 O ATOM 235 CB PHE A 19 -3.182 3.771 1.986 1.00 0.00 C ATOM 236 CG PHE A 19 -2.833 2.338 2.284 1.00 0.00 C ATOM 237 CD1 PHE A 19 -1.880 1.994 3.215 1.00 0.00 C ATOM 238 CD2 PHE A 19 -3.460 1.327 1.571 1.00 0.00 C ATOM 239 CE1 PHE A 19 -1.560 0.666 3.434 1.00 0.00 C ATOM 240 CE2 PHE A 19 -3.147 0.003 1.789 1.00 0.00 C ATOM 241 CZ PHE A 19 -2.190 -0.328 2.723 1.00 0.00 C ATOM 0 H PHE A 19 -3.099 3.427 4.650 1.00 0.00 H new ATOM 0 HA PHE A 19 -3.653 5.619 2.843 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.805 3.783 1.092 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -2.259 4.294 1.738 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -1.378 2.766 3.779 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -4.206 1.582 0.833 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -0.811 0.408 4.168 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.650 -0.772 1.230 1.00 0.00 H new ATOM 0 HZ PHE A 19 -1.936 -1.363 2.896 1.00 0.00 H new ATOM 251 N THR A 20 -5.929 4.063 1.846 1.00 0.00 N ATOM 252 CA THR A 20 -7.358 3.824 1.782 1.00 0.00 C ATOM 253 C THR A 20 -7.806 2.788 0.752 1.00 0.00 C ATOM 254 O THR A 20 -7.657 2.944 -0.457 1.00 0.00 O ATOM 255 CB THR A 20 -8.104 5.145 1.537 1.00 0.00 C ATOM 256 OG1 THR A 20 -7.483 6.218 2.224 1.00 0.00 O ATOM 257 CG2 THR A 20 -9.544 5.106 1.995 1.00 0.00 C ATOM 0 H THR A 20 -5.429 4.025 0.958 1.00 0.00 H new ATOM 0 HA THR A 20 -7.612 3.398 2.753 1.00 0.00 H new ATOM 0 HB THR A 20 -8.071 5.291 0.457 1.00 0.00 H new ATOM 0 HG1 THR A 20 -7.976 7.047 2.050 1.00 0.00 H new ATOM 0 HG21 THR A 20 -10.016 6.068 1.795 1.00 0.00 H new ATOM 0 HG22 THR A 20 -10.076 4.322 1.456 1.00 0.00 H new ATOM 0 HG23 THR A 20 -9.580 4.900 3.065 1.00 0.00 H new ATOM 265 N PHE A 21 -8.449 1.791 1.316 1.00 0.00 N ATOM 266 CA PHE A 21 -9.095 0.694 0.678 1.00 0.00 C ATOM 267 C PHE A 21 -10.509 0.380 0.997 1.00 0.00 C ATOM 268 O PHE A 21 -10.887 0.038 2.103 1.00 0.00 O ATOM 269 CB PHE A 21 -8.335 -0.576 0.421 1.00 0.00 C ATOM 270 CG PHE A 21 -7.685 -0.760 -0.891 1.00 0.00 C ATOM 271 CD1 PHE A 21 -7.984 0.079 -1.936 1.00 0.00 C ATOM 272 CD2 PHE A 21 -7.058 -1.946 -1.156 1.00 0.00 C ATOM 273 CE1 PHE A 21 -7.604 -0.247 -3.215 1.00 0.00 C ATOM 274 CE2 PHE A 21 -6.706 -2.305 -2.426 1.00 0.00 C ATOM 275 CZ PHE A 21 -6.967 -1.449 -3.469 1.00 0.00 C ATOM 0 H PHE A 21 -8.534 1.734 2.331 1.00 0.00 H new ATOM 0 HA PHE A 21 -9.107 1.243 -0.264 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -7.564 -0.660 1.187 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -9.023 -1.408 0.569 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -8.520 0.998 -1.752 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -6.835 -2.617 -0.339 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -7.803 0.438 -4.026 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -6.226 -3.255 -2.609 1.00 0.00 H new ATOM 0 HZ PHE A 21 -6.678 -1.712 -4.476 1.00 0.00 H new ATOM 285 N LEU A 22 -11.217 0.388 -0.129 1.00 0.00 N ATOM 286 CA LEU A 22 -12.581 0.043 -0.312 1.00 0.00 C ATOM 287 C LEU A 22 -13.416 0.237 0.947 1.00 0.00 C ATOM 288 O LEU A 22 -14.139 -0.654 1.389 1.00 0.00 O ATOM 289 CB LEU A 22 -12.594 -1.372 -0.899 1.00 0.00 C ATOM 290 CG LEU A 22 -11.447 -1.728 -1.894 1.00 0.00 C ATOM 291 CD1 LEU A 22 -11.014 -0.554 -2.759 1.00 0.00 C ATOM 292 CD2 LEU A 22 -10.309 -2.349 -1.141 1.00 0.00 C ATOM 0 H LEU A 22 -10.785 0.668 -1.010 1.00 0.00 H new ATOM 0 HA LEU A 22 -13.075 0.718 -1.011 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -12.561 -2.083 -0.074 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -13.546 -1.520 -1.410 1.00 0.00 H new ATOM 0 HG LEU A 22 -11.831 -2.458 -2.606 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -10.214 -0.871 -3.428 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -11.862 -0.204 -3.348 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -10.656 0.255 -2.122 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -9.506 -2.598 -1.835 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -9.939 -1.645 -0.396 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -10.653 -3.256 -0.644 1.00 0.00 H new ATOM 304 N GLY A 23 -13.312 1.451 1.491 1.00 0.00 N ATOM 305 CA GLY A 23 -14.067 1.821 2.675 1.00 0.00 C ATOM 306 C GLY A 23 -13.286 1.777 3.981 1.00 0.00 C ATOM 307 O GLY A 23 -13.832 2.122 5.029 1.00 0.00 O ATOM 0 H GLY A 23 -12.711 2.190 1.126 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -14.457 2.829 2.537 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -14.926 1.156 2.761 1.00 0.00 H new ATOM 311 N ASN A 24 -12.035 1.327 3.959 1.00 0.00 N ATOM 312 CA ASN A 24 -11.262 1.218 5.175 1.00 0.00 C ATOM 313 C ASN A 24 -9.925 1.941 5.095 1.00 0.00 C ATOM 314 O ASN A 24 -9.236 1.893 4.074 1.00 0.00 O ATOM 315 CB ASN A 24 -11.010 -0.262 5.463 1.00 0.00 C ATOM 316 CG ASN A 24 -12.166 -1.165 5.083 1.00 0.00 C ATOM 317 OD1 ASN A 24 -13.262 -1.060 5.632 1.00 0.00 O ATOM 318 ND2 ASN A 24 -11.928 -2.054 4.135 1.00 0.00 N ATOM 0 H ASN A 24 -11.544 1.035 3.114 1.00 0.00 H new ATOM 0 HA ASN A 24 -11.836 1.690 5.972 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -10.119 -0.581 4.922 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -10.799 -0.385 6.525 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -12.668 -2.687 3.832 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -11.004 -2.107 3.706 1.00 0.00 H new ATOM 325 N LYS A 25 -9.539 2.569 6.197 1.00 0.00 N ATOM 326 CA LYS A 25 -8.275 3.244 6.289 1.00 0.00 C ATOM 327 C LYS A 25 -7.211 2.204 6.582 1.00 0.00 C ATOM 328 O LYS A 25 -7.302 1.496 7.586 1.00 0.00 O ATOM 329 CB LYS A 25 -8.335 4.273 7.409 1.00 0.00 C ATOM 330 CG LYS A 25 -9.702 4.927 7.587 1.00 0.00 C ATOM 331 CD LYS A 25 -9.977 5.948 6.487 1.00 0.00 C ATOM 332 CE LYS A 25 -9.459 7.335 6.849 1.00 0.00 C ATOM 333 NZ LYS A 25 -8.055 7.309 7.343 1.00 0.00 N ATOM 0 H LYS A 25 -10.102 2.618 7.046 1.00 0.00 H new ATOM 0 HA LYS A 25 -8.040 3.760 5.358 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.051 3.792 8.345 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.596 5.050 7.213 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -10.478 4.161 7.577 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.749 5.416 8.560 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.508 5.617 5.560 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -11.050 5.999 6.301 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -9.521 7.982 5.974 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -10.102 7.771 7.614 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -7.717 8.283 7.479 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -8.015 6.799 8.249 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -7.451 6.827 6.647 1.00 0.00 H new ATOM 347 N TYR A 26 -6.234 2.053 5.707 1.00 0.00 N ATOM 348 CA TYR A 26 -5.233 1.031 5.919 1.00 0.00 C ATOM 349 C TYR A 26 -3.991 1.590 6.567 1.00 0.00 C ATOM 350 O TYR A 26 -3.100 2.137 5.922 1.00 0.00 O ATOM 351 CB TYR A 26 -4.951 0.312 4.615 1.00 0.00 C ATOM 352 CG TYR A 26 -6.129 -0.533 4.183 1.00 0.00 C ATOM 353 CD1 TYR A 26 -7.253 -0.627 4.990 1.00 0.00 C ATOM 354 CD2 TYR A 26 -6.116 -1.264 3.010 1.00 0.00 C ATOM 355 CE1 TYR A 26 -8.318 -1.404 4.649 1.00 0.00 C ATOM 356 CE2 TYR A 26 -7.182 -2.063 2.670 1.00 0.00 C ATOM 357 CZ TYR A 26 -8.281 -2.130 3.490 1.00 0.00 C ATOM 358 OH TYR A 26 -9.339 -2.941 3.153 1.00 0.00 O ATOM 0 H TYR A 26 -6.115 2.612 4.862 1.00 0.00 H new ATOM 0 HA TYR A 26 -5.620 0.295 6.624 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.721 1.041 3.838 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -4.071 -0.320 4.730 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -7.284 -0.069 5.914 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -5.260 -1.207 2.354 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -9.187 -1.447 5.290 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -7.155 -2.639 1.757 1.00 0.00 H new ATOM 0 HH TYR A 26 -9.152 -3.385 2.299 1.00 0.00 H new ATOM 368 N GLU A 27 -3.983 1.453 7.873 1.00 0.00 N ATOM 369 CA GLU A 27 -2.914 1.939 8.723 1.00 0.00 C ATOM 370 C GLU A 27 -1.705 1.016 8.697 1.00 0.00 C ATOM 371 O GLU A 27 -0.620 1.384 9.142 1.00 0.00 O ATOM 372 CB GLU A 27 -3.448 2.086 10.137 1.00 0.00 C ATOM 373 CG GLU A 27 -4.799 2.784 10.196 1.00 0.00 C ATOM 374 CD GLU A 27 -5.233 3.115 11.603 1.00 0.00 C ATOM 375 OE1 GLU A 27 -4.448 2.872 12.538 1.00 0.00 O ATOM 376 OE2 GLU A 27 -6.354 3.631 11.772 1.00 0.00 O ATOM 0 H GLU A 27 -4.733 0.992 8.387 1.00 0.00 H new ATOM 0 HA GLU A 27 -2.577 2.906 8.348 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -3.536 1.099 10.590 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -2.729 2.648 10.734 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -4.753 3.702 9.611 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -5.551 2.147 9.730 1.00 0.00 H new ATOM 383 N SER A 28 -1.900 -0.166 8.158 1.00 0.00 N ATOM 384 CA SER A 28 -0.852 -1.143 8.033 1.00 0.00 C ATOM 385 C SER A 28 -0.917 -1.701 6.634 1.00 0.00 C ATOM 386 O SER A 28 -1.812 -1.326 5.869 1.00 0.00 O ATOM 387 CB SER A 28 -1.063 -2.251 9.055 1.00 0.00 C ATOM 388 OG SER A 28 -2.430 -2.623 9.124 1.00 0.00 O ATOM 0 H SER A 28 -2.800 -0.475 7.792 1.00 0.00 H new ATOM 0 HA SER A 28 0.124 -0.694 8.215 1.00 0.00 H new ATOM 0 HB2 SER A 28 -0.459 -3.118 8.787 1.00 0.00 H new ATOM 0 HB3 SER A 28 -0.723 -1.917 10.035 1.00 0.00 H new ATOM 0 HG SER A 28 -2.542 -3.337 9.786 1.00 0.00 H new ATOM 394 N CYS A 29 -0.020 -2.606 6.283 1.00 0.00 N ATOM 395 CA CYS A 29 -0.078 -3.190 4.964 1.00 0.00 C ATOM 396 C CYS A 29 -1.366 -3.993 4.839 1.00 0.00 C ATOM 397 O CYS A 29 -2.010 -4.326 5.835 1.00 0.00 O ATOM 398 CB CYS A 29 1.125 -4.089 4.683 1.00 0.00 C ATOM 399 SG CYS A 29 2.729 -3.208 4.617 1.00 0.00 S ATOM 0 H CYS A 29 0.737 -2.943 6.878 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.057 -2.384 4.230 1.00 0.00 H new ATOM 0 HB2 CYS A 29 1.178 -4.857 5.455 1.00 0.00 H new ATOM 0 HB3 CYS A 29 0.966 -4.601 3.734 1.00 0.00 H new ATOM 404 N THR A 30 -1.736 -4.295 3.625 1.00 0.00 N ATOM 405 CA THR A 30 -2.951 -5.051 3.367 1.00 0.00 C ATOM 406 C THR A 30 -2.716 -6.026 2.232 1.00 0.00 C ATOM 407 O THR A 30 -1.653 -6.036 1.611 1.00 0.00 O ATOM 408 CB THR A 30 -4.110 -4.106 2.992 1.00 0.00 C ATOM 409 OG1 THR A 30 -5.315 -4.826 2.820 1.00 0.00 O ATOM 410 CG2 THR A 30 -3.846 -3.362 1.702 1.00 0.00 C ATOM 0 H THR A 30 -1.216 -4.032 2.788 1.00 0.00 H new ATOM 0 HA THR A 30 -3.217 -5.595 4.273 1.00 0.00 H new ATOM 0 HB THR A 30 -4.194 -3.397 3.815 1.00 0.00 H new ATOM 0 HG1 THR A 30 -6.062 -4.198 2.731 1.00 0.00 H new ATOM 0 HG21 THR A 30 -4.690 -2.709 1.479 1.00 0.00 H new ATOM 0 HG22 THR A 30 -2.941 -2.763 1.806 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.716 -4.077 0.890 1.00 0.00 H new ATOM 418 N SER A 31 -3.728 -6.807 1.939 1.00 0.00 N ATOM 419 CA SER A 31 -3.676 -7.753 0.853 1.00 0.00 C ATOM 420 C SER A 31 -4.880 -7.508 -0.049 1.00 0.00 C ATOM 421 O SER A 31 -5.175 -8.287 -0.954 1.00 0.00 O ATOM 422 CB SER A 31 -3.645 -9.178 1.399 1.00 0.00 C ATOM 423 OG SER A 31 -4.729 -9.408 2.288 1.00 0.00 O ATOM 0 H SER A 31 -4.612 -6.804 2.448 1.00 0.00 H new ATOM 0 HA SER A 31 -2.767 -7.622 0.267 1.00 0.00 H new ATOM 0 HB2 SER A 31 -3.691 -9.888 0.573 1.00 0.00 H new ATOM 0 HB3 SER A 31 -2.702 -9.352 1.917 1.00 0.00 H new ATOM 0 HG SER A 31 -4.688 -10.328 2.623 1.00 0.00 H new ATOM 429 N ALA A 32 -5.557 -6.381 0.219 1.00 0.00 N ATOM 430 CA ALA A 32 -6.731 -5.951 -0.541 1.00 0.00 C ATOM 431 C ALA A 32 -6.369 -5.726 -1.994 1.00 0.00 C ATOM 432 O ALA A 32 -5.258 -5.309 -2.299 1.00 0.00 O ATOM 433 CB ALA A 32 -7.295 -4.659 0.038 1.00 0.00 C ATOM 0 H ALA A 32 -5.301 -5.743 0.973 1.00 0.00 H new ATOM 0 HA ALA A 32 -7.483 -6.737 -0.474 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -8.168 -4.352 -0.539 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -7.585 -4.822 1.076 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -6.536 -3.878 -0.009 1.00 0.00 H new ATOM 439 N GLY A 33 -7.300 -5.996 -2.889 1.00 0.00 N ATOM 440 CA GLY A 33 -7.031 -5.808 -4.300 1.00 0.00 C ATOM 441 C GLY A 33 -6.121 -6.891 -4.862 1.00 0.00 C ATOM 442 O GLY A 33 -5.953 -7.000 -6.078 1.00 0.00 O ATOM 0 H GLY A 33 -8.234 -6.341 -2.669 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -7.972 -5.805 -4.850 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -6.569 -4.833 -4.453 1.00 0.00 H new ATOM 446 N ARG A 34 -5.527 -7.699 -3.976 1.00 0.00 N ATOM 447 CA ARG A 34 -4.635 -8.767 -4.388 1.00 0.00 C ATOM 448 C ARG A 34 -5.246 -10.135 -4.118 1.00 0.00 C ATOM 449 O ARG A 34 -5.795 -10.768 -5.022 1.00 0.00 O ATOM 450 CB ARG A 34 -3.297 -8.669 -3.652 1.00 0.00 C ATOM 451 CG ARG A 34 -2.529 -7.387 -3.901 1.00 0.00 C ATOM 452 CD ARG A 34 -1.032 -7.652 -3.877 1.00 0.00 C ATOM 453 NE ARG A 34 -0.658 -8.694 -4.828 1.00 0.00 N ATOM 454 CZ ARG A 34 -0.589 -8.513 -6.145 1.00 0.00 C ATOM 455 NH1 ARG A 34 -0.852 -7.323 -6.670 1.00 0.00 N ATOM 456 NH2 ARG A 34 -0.260 -9.527 -6.933 1.00 0.00 N ATOM 0 H ARG A 34 -5.655 -7.625 -2.967 1.00 0.00 H new ATOM 0 HA ARG A 34 -4.474 -8.655 -5.460 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -3.479 -8.765 -2.582 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.673 -9.513 -3.947 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -2.815 -6.966 -4.865 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -2.786 -6.648 -3.142 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -0.495 -6.733 -4.113 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -0.730 -7.949 -2.873 1.00 0.00 H new ATOM 0 HE ARG A 34 -0.436 -9.619 -4.460 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -1.108 -6.544 -6.064 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -0.798 -7.188 -7.680 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -0.061 -10.442 -6.530 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -0.206 -9.392 -7.943 1.00 0.00 H new ATOM 500 N LYS A 38 1.235 -11.891 -1.829 1.00 0.00 N ATOM 501 CA LYS A 38 2.051 -10.756 -1.420 1.00 0.00 C ATOM 502 C LYS A 38 1.215 -9.600 -0.902 1.00 0.00 C ATOM 503 O LYS A 38 0.337 -9.100 -1.602 1.00 0.00 O ATOM 504 CB LYS A 38 2.864 -10.258 -2.612 1.00 0.00 C ATOM 505 CG LYS A 38 3.543 -11.369 -3.389 1.00 0.00 C ATOM 506 CD LYS A 38 2.649 -11.935 -4.483 1.00 0.00 C ATOM 507 CE LYS A 38 3.257 -13.179 -5.107 1.00 0.00 C ATOM 508 NZ LYS A 38 2.376 -13.752 -6.155 1.00 0.00 N ATOM 0 HA LYS A 38 2.698 -11.101 -0.614 1.00 0.00 H new ATOM 0 HB2 LYS A 38 2.207 -9.705 -3.284 1.00 0.00 H new ATOM 0 HB3 LYS A 38 3.621 -9.558 -2.258 1.00 0.00 H new ATOM 0 HG2 LYS A 38 4.463 -10.989 -3.834 1.00 0.00 H new ATOM 0 HG3 LYS A 38 3.827 -12.168 -2.704 1.00 0.00 H new ATOM 0 HD2 LYS A 38 1.671 -12.176 -4.067 1.00 0.00 H new ATOM 0 HD3 LYS A 38 2.491 -11.180 -5.253 1.00 0.00 H new ATOM 0 HE2 LYS A 38 4.226 -12.932 -5.541 1.00 0.00 H new ATOM 0 HE3 LYS A 38 3.435 -13.925 -4.333 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 2.823 -14.600 -6.559 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 1.460 -14.010 -5.736 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 2.227 -13.048 -6.906 1.00 0.00 H new ATOM 522 N MET A 39 1.520 -9.140 0.302 1.00 0.00 N ATOM 523 CA MET A 39 0.819 -8.006 0.856 1.00 0.00 C ATOM 524 C MET A 39 1.496 -6.738 0.357 1.00 0.00 C ATOM 525 O MET A 39 2.678 -6.753 0.022 1.00 0.00 O ATOM 526 CB MET A 39 0.823 -8.045 2.382 1.00 0.00 C ATOM 527 CG MET A 39 0.297 -9.340 2.972 1.00 0.00 C ATOM 528 SD MET A 39 0.199 -9.283 4.771 1.00 0.00 S ATOM 529 CE MET A 39 1.915 -8.993 5.195 1.00 0.00 C ATOM 0 H MET A 39 2.242 -9.534 0.905 1.00 0.00 H new ATOM 0 HA MET A 39 -0.222 -8.031 0.535 1.00 0.00 H new ATOM 0 HB2 MET A 39 1.841 -7.885 2.736 1.00 0.00 H new ATOM 0 HB3 MET A 39 0.221 -7.217 2.757 1.00 0.00 H new ATOM 0 HG2 MET A 39 -0.692 -9.548 2.563 1.00 0.00 H new ATOM 0 HG3 MET A 39 0.945 -10.163 2.672 1.00 0.00 H new ATOM 0 HE1 MET A 39 2.083 -9.263 6.238 1.00 0.00 H new ATOM 0 HE2 MET A 39 2.555 -9.600 4.555 1.00 0.00 H new ATOM 0 HE3 MET A 39 2.152 -7.939 5.051 1.00 0.00 H new ATOM 539 N TRP A 40 0.759 -5.653 0.286 1.00 0.00 N ATOM 540 CA TRP A 40 1.311 -4.396 -0.201 1.00 0.00 C ATOM 541 C TRP A 40 0.944 -3.244 0.728 1.00 0.00 C ATOM 542 O TRP A 40 0.349 -3.439 1.786 1.00 0.00 O ATOM 543 CB TRP A 40 0.773 -4.097 -1.605 1.00 0.00 C ATOM 544 CG TRP A 40 -0.722 -4.038 -1.603 1.00 0.00 C ATOM 545 CD1 TRP A 40 -1.593 -5.083 -1.477 1.00 0.00 C ATOM 546 CD2 TRP A 40 -1.525 -2.854 -1.639 1.00 0.00 C ATOM 547 NE1 TRP A 40 -2.875 -4.620 -1.444 1.00 0.00 N ATOM 548 CE2 TRP A 40 -2.859 -3.260 -1.540 1.00 0.00 C ATOM 549 CE3 TRP A 40 -1.248 -1.493 -1.747 1.00 0.00 C ATOM 550 CZ2 TRP A 40 -3.910 -2.368 -1.534 1.00 0.00 C ATOM 551 CZ3 TRP A 40 -2.307 -0.595 -1.741 1.00 0.00 C ATOM 552 CH2 TRP A 40 -3.628 -1.042 -1.630 1.00 0.00 C ATOM 0 H TRP A 40 -0.223 -5.609 0.557 1.00 0.00 H new ATOM 0 HA TRP A 40 2.396 -4.494 -0.232 1.00 0.00 H new ATOM 0 HB2 TRP A 40 1.178 -3.149 -1.960 1.00 0.00 H new ATOM 0 HB3 TRP A 40 1.110 -4.867 -2.299 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -1.308 -6.123 -1.413 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -3.711 -5.198 -1.361 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -0.230 -1.143 -1.834 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -4.930 -2.714 -1.455 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -2.108 0.463 -1.823 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -4.434 -0.324 -1.620 1.00 0.00 H new ATOM 563 N CYS A 41 1.287 -2.046 0.296 1.00 0.00 N ATOM 564 CA CYS A 41 1.004 -0.822 1.018 1.00 0.00 C ATOM 565 C CYS A 41 0.946 0.319 0.021 1.00 0.00 C ATOM 566 O CYS A 41 1.798 0.418 -0.857 1.00 0.00 O ATOM 567 CB CYS A 41 2.081 -0.552 2.064 1.00 0.00 C ATOM 568 SG CYS A 41 3.781 -0.696 1.419 1.00 0.00 S ATOM 0 H CYS A 41 1.780 -1.894 -0.584 1.00 0.00 H new ATOM 0 HA CYS A 41 0.050 -0.916 1.537 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.939 0.450 2.469 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.955 -1.251 2.891 1.00 0.00 H new ATOM 573 N ALA A 42 -0.058 1.167 0.132 1.00 0.00 N ATOM 574 CA ALA A 42 -0.187 2.276 -0.800 1.00 0.00 C ATOM 575 C ALA A 42 0.856 3.328 -0.509 1.00 0.00 C ATOM 576 O ALA A 42 1.263 3.510 0.636 1.00 0.00 O ATOM 577 CB ALA A 42 -1.573 2.892 -0.750 1.00 0.00 C ATOM 0 H ALA A 42 -0.786 1.114 0.844 1.00 0.00 H new ATOM 0 HA ALA A 42 -0.032 1.882 -1.804 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -1.630 3.717 -1.460 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -2.316 2.138 -1.009 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -1.770 3.264 0.255 1.00 0.00 H new ATOM 583 N THR A 43 1.282 4.020 -1.545 1.00 0.00 N ATOM 584 CA THR A 43 2.275 5.059 -1.401 1.00 0.00 C ATOM 585 C THR A 43 1.590 6.422 -1.409 1.00 0.00 C ATOM 586 O THR A 43 2.228 7.465 -1.569 1.00 0.00 O ATOM 587 CB THR A 43 3.311 4.916 -2.513 1.00 0.00 C ATOM 588 OG1 THR A 43 2.730 5.133 -3.789 1.00 0.00 O ATOM 589 CG2 THR A 43 3.932 3.535 -2.525 1.00 0.00 C ATOM 0 H THR A 43 0.953 3.879 -2.500 1.00 0.00 H new ATOM 0 HA THR A 43 2.798 4.967 -0.449 1.00 0.00 H new ATOM 0 HB THR A 43 4.076 5.666 -2.311 1.00 0.00 H new ATOM 0 HG1 THR A 43 3.417 5.037 -4.482 1.00 0.00 H new ATOM 0 HG21 THR A 43 4.664 3.472 -3.330 1.00 0.00 H new ATOM 0 HG22 THR A 43 4.425 3.350 -1.571 1.00 0.00 H new ATOM 0 HG23 THR A 43 3.154 2.788 -2.683 1.00 0.00 H new ATOM 597 N THR A 44 0.278 6.386 -1.213 1.00 0.00 N ATOM 598 CA THR A 44 -0.540 7.581 -1.162 1.00 0.00 C ATOM 599 C THR A 44 -1.532 7.462 -0.010 1.00 0.00 C ATOM 600 O THR A 44 -2.045 6.371 0.254 1.00 0.00 O ATOM 601 CB THR A 44 -1.285 7.788 -2.487 1.00 0.00 C ATOM 602 OG1 THR A 44 -2.037 6.636 -2.839 1.00 0.00 O ATOM 603 CG2 THR A 44 -0.370 8.111 -3.648 1.00 0.00 C ATOM 0 H THR A 44 -0.247 5.521 -1.085 1.00 0.00 H new ATOM 0 HA THR A 44 0.104 8.446 -1.000 1.00 0.00 H new ATOM 0 HB THR A 44 -1.939 8.642 -2.310 1.00 0.00 H new ATOM 0 HG1 THR A 44 -2.993 6.826 -2.739 1.00 0.00 H new ATOM 0 HG21 THR A 44 -0.963 8.245 -4.553 1.00 0.00 H new ATOM 0 HG22 THR A 44 0.178 9.029 -3.435 1.00 0.00 H new ATOM 0 HG23 THR A 44 0.335 7.293 -3.794 1.00 0.00 H new ATOM 611 N ALA A 45 -1.785 8.577 0.677 1.00 0.00 N ATOM 612 CA ALA A 45 -2.713 8.602 1.814 1.00 0.00 C ATOM 613 C ALA A 45 -4.073 7.998 1.453 1.00 0.00 C ATOM 614 O ALA A 45 -4.742 7.397 2.294 1.00 0.00 O ATOM 615 CB ALA A 45 -2.890 10.027 2.314 1.00 0.00 C ATOM 0 H ALA A 45 -1.359 9.480 0.466 1.00 0.00 H new ATOM 0 HA ALA A 45 -2.280 7.991 2.606 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -3.580 10.034 3.157 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -1.926 10.424 2.631 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -3.291 10.647 1.512 1.00 0.00 H new ATOM 621 N ASN A 46 -4.459 8.135 0.193 1.00 0.00 N ATOM 622 CA ASN A 46 -5.706 7.584 -0.303 1.00 0.00 C ATOM 623 C ASN A 46 -5.398 6.766 -1.542 1.00 0.00 C ATOM 624 O ASN A 46 -4.862 7.286 -2.521 1.00 0.00 O ATOM 625 CB ASN A 46 -6.708 8.685 -0.637 1.00 0.00 C ATOM 626 CG ASN A 46 -8.116 8.154 -0.757 1.00 0.00 C ATOM 627 OD1 ASN A 46 -8.394 7.239 -1.534 1.00 0.00 O ATOM 628 ND2 ASN A 46 -9.020 8.736 0.016 1.00 0.00 N ATOM 0 H ASN A 46 -3.915 8.632 -0.512 1.00 0.00 H new ATOM 0 HA ASN A 46 -6.157 6.960 0.468 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -6.675 9.452 0.137 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -6.421 9.164 -1.573 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -9.992 8.430 -0.017 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -8.744 9.490 0.645 1.00 0.00 H new ATOM 635 N TYR A 47 -5.701 5.485 -1.493 1.00 0.00 N ATOM 636 CA TYR A 47 -5.408 4.612 -2.616 1.00 0.00 C ATOM 637 C TYR A 47 -6.521 4.621 -3.646 1.00 0.00 C ATOM 638 O TYR A 47 -6.242 4.833 -4.813 1.00 0.00 O ATOM 639 CB TYR A 47 -5.091 3.192 -2.166 1.00 0.00 C ATOM 640 CG TYR A 47 -4.529 2.348 -3.283 1.00 0.00 C ATOM 641 CD1 TYR A 47 -5.354 1.626 -4.128 1.00 0.00 C ATOM 642 CD2 TYR A 47 -3.166 2.300 -3.504 1.00 0.00 C ATOM 643 CE1 TYR A 47 -4.832 0.869 -5.156 1.00 0.00 C ATOM 644 CE2 TYR A 47 -2.640 1.548 -4.526 1.00 0.00 C ATOM 645 CZ TYR A 47 -3.479 0.834 -5.351 1.00 0.00 C ATOM 646 OH TYR A 47 -2.962 0.081 -6.372 1.00 0.00 O ATOM 0 H TYR A 47 -6.145 5.027 -0.697 1.00 0.00 H new ATOM 0 HA TYR A 47 -4.514 5.012 -3.095 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -4.376 3.225 -1.344 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -5.997 2.724 -1.781 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -6.423 1.656 -3.980 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -2.504 2.863 -2.863 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -5.488 0.307 -5.804 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -1.572 1.517 -4.682 1.00 0.00 H new ATOM 0 HH TYR A 47 -2.061 -0.221 -6.132 1.00 0.00 H new ATOM 656 N ASP A 48 -7.771 4.388 -3.230 1.00 0.00 N ATOM 657 CA ASP A 48 -8.905 4.388 -4.169 1.00 0.00 C ATOM 658 C ASP A 48 -8.828 5.540 -5.180 1.00 0.00 C ATOM 659 O ASP A 48 -9.276 5.406 -6.321 1.00 0.00 O ATOM 660 CB ASP A 48 -10.230 4.498 -3.416 1.00 0.00 C ATOM 661 CG ASP A 48 -10.728 3.173 -2.889 1.00 0.00 C ATOM 662 OD1 ASP A 48 -10.111 2.631 -1.956 1.00 0.00 O ATOM 663 OD2 ASP A 48 -11.748 2.680 -3.408 1.00 0.00 O ATOM 0 H ASP A 48 -8.024 4.199 -2.260 1.00 0.00 H new ATOM 0 HA ASP A 48 -8.851 3.444 -4.711 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -10.110 5.191 -2.583 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -10.983 4.924 -4.079 1.00 0.00 H new ATOM 668 N ASP A 49 -8.276 6.669 -4.744 1.00 0.00 N ATOM 669 CA ASP A 49 -8.149 7.860 -5.581 1.00 0.00 C ATOM 670 C ASP A 49 -6.900 7.856 -6.478 1.00 0.00 C ATOM 671 O ASP A 49 -7.018 7.952 -7.698 1.00 0.00 O ATOM 672 CB ASP A 49 -8.128 9.107 -4.687 1.00 0.00 C ATOM 673 CG ASP A 49 -9.511 9.548 -4.259 1.00 0.00 C ATOM 674 OD1 ASP A 49 -10.339 8.685 -3.916 1.00 0.00 O ATOM 675 OD2 ASP A 49 -9.764 10.766 -4.247 1.00 0.00 O ATOM 0 H ASP A 49 -7.904 6.785 -3.801 1.00 0.00 H new ATOM 0 HA ASP A 49 -9.011 7.866 -6.248 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -7.527 8.903 -3.801 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -7.641 9.923 -5.221 1.00 0.00 H new ATOM 680 N ASP A 50 -5.706 7.808 -5.876 1.00 0.00 N ATOM 681 CA ASP A 50 -4.447 7.865 -6.644 1.00 0.00 C ATOM 682 C ASP A 50 -3.994 6.511 -7.194 1.00 0.00 C ATOM 683 O ASP A 50 -3.278 6.457 -8.195 1.00 0.00 O ATOM 684 CB ASP A 50 -3.328 8.463 -5.790 1.00 0.00 C ATOM 685 CG ASP A 50 -3.429 9.966 -5.656 1.00 0.00 C ATOM 686 OD1 ASP A 50 -3.368 10.663 -6.689 1.00 0.00 O ATOM 687 OD2 ASP A 50 -3.562 10.455 -4.516 1.00 0.00 O ATOM 0 H ASP A 50 -5.580 7.730 -4.867 1.00 0.00 H new ATOM 0 HA ASP A 50 -4.656 8.502 -7.504 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -3.355 8.012 -4.798 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -2.365 8.207 -6.231 1.00 0.00 H new ATOM 692 N ARG A 51 -4.417 5.435 -6.547 1.00 0.00 N ATOM 693 CA ARG A 51 -4.085 4.069 -6.945 1.00 0.00 C ATOM 694 C ARG A 51 -2.593 3.838 -7.187 1.00 0.00 C ATOM 695 O ARG A 51 -2.198 3.188 -8.154 1.00 0.00 O ATOM 696 CB ARG A 51 -4.930 3.665 -8.141 1.00 0.00 C ATOM 697 CG ARG A 51 -6.396 3.872 -7.844 1.00 0.00 C ATOM 698 CD ARG A 51 -7.235 2.672 -8.210 1.00 0.00 C ATOM 699 NE ARG A 51 -7.303 2.450 -9.650 1.00 0.00 N ATOM 700 CZ ARG A 51 -8.145 1.596 -10.225 1.00 0.00 C ATOM 701 NH1 ARG A 51 -8.956 0.851 -9.482 1.00 0.00 N ATOM 702 NH2 ARG A 51 -8.145 1.458 -11.543 1.00 0.00 N ATOM 0 H ARG A 51 -5.009 5.484 -5.718 1.00 0.00 H new ATOM 0 HA ARG A 51 -4.326 3.421 -6.102 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -4.642 4.253 -9.013 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -4.746 2.619 -8.387 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -6.521 4.089 -6.783 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -6.755 4.743 -8.392 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -6.822 1.785 -7.729 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -8.244 2.806 -7.819 1.00 0.00 H new ATOM 0 HE ARG A 51 -6.670 2.979 -10.249 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -8.935 0.932 -8.465 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -9.600 0.198 -9.928 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -7.501 2.006 -12.113 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -8.789 0.804 -11.987 1.00 0.00 H new ATOM 716 N LYS A 52 -1.774 4.324 -6.265 1.00 0.00 N ATOM 717 CA LYS A 52 -0.334 4.123 -6.338 1.00 0.00 C ATOM 718 C LYS A 52 0.088 3.237 -5.177 1.00 0.00 C ATOM 719 O LYS A 52 -0.109 3.581 -4.011 1.00 0.00 O ATOM 720 CB LYS A 52 0.395 5.463 -6.332 1.00 0.00 C ATOM 721 CG LYS A 52 0.287 6.190 -7.664 1.00 0.00 C ATOM 722 CD LYS A 52 0.252 7.700 -7.500 1.00 0.00 C ATOM 723 CE LYS A 52 1.552 8.252 -6.936 1.00 0.00 C ATOM 724 NZ LYS A 52 1.573 9.736 -6.979 1.00 0.00 N ATOM 0 H LYS A 52 -2.083 4.862 -5.455 1.00 0.00 H new ATOM 0 HA LYS A 52 -0.067 3.628 -7.272 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -0.016 6.093 -5.543 1.00 0.00 H new ATOM 0 HB3 LYS A 52 1.446 5.300 -6.095 1.00 0.00 H new ATOM 0 HG2 LYS A 52 1.133 5.915 -8.294 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -0.615 5.863 -8.181 1.00 0.00 H new ATOM 0 HD2 LYS A 52 0.053 8.163 -8.466 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -0.572 7.972 -6.840 1.00 0.00 H new ATOM 0 HE2 LYS A 52 1.677 7.914 -5.907 1.00 0.00 H new ATOM 0 HE3 LYS A 52 2.394 7.858 -7.505 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 2.472 10.082 -6.588 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 1.478 10.056 -7.964 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 0.783 10.111 -6.416 1.00 0.00 H new ATOM 738 N TRP A 53 0.579 2.054 -5.505 1.00 0.00 N ATOM 739 CA TRP A 53 0.926 1.073 -4.491 1.00 0.00 C ATOM 740 C TRP A 53 2.343 0.540 -4.599 1.00 0.00 C ATOM 741 O TRP A 53 3.104 0.867 -5.513 1.00 0.00 O ATOM 742 CB TRP A 53 -0.055 -0.090 -4.606 1.00 0.00 C ATOM 743 CG TRP A 53 0.075 -0.850 -5.882 1.00 0.00 C ATOM 744 CD1 TRP A 53 -0.252 -0.459 -7.148 1.00 0.00 C ATOM 745 CD2 TRP A 53 0.601 -2.145 -5.984 1.00 0.00 C ATOM 746 NE1 TRP A 53 0.040 -1.471 -8.033 1.00 0.00 N ATOM 747 CE2 TRP A 53 0.570 -2.523 -7.332 1.00 0.00 C ATOM 748 CE3 TRP A 53 1.091 -3.011 -5.036 1.00 0.00 C ATOM 749 CZ2 TRP A 53 1.029 -3.767 -7.756 1.00 0.00 C ATOM 750 CZ3 TRP A 53 1.552 -4.248 -5.443 1.00 0.00 C ATOM 751 CH2 TRP A 53 1.514 -4.618 -6.797 1.00 0.00 C ATOM 0 H TRP A 53 0.746 1.750 -6.464 1.00 0.00 H new ATOM 0 HA TRP A 53 0.867 1.574 -3.525 1.00 0.00 H new ATOM 0 HB2 TRP A 53 0.100 -0.771 -3.769 1.00 0.00 H new ATOM 0 HB3 TRP A 53 -1.072 0.293 -4.522 1.00 0.00 H new ATOM 0 HD1 TRP A 53 -0.675 0.498 -7.414 1.00 0.00 H new ATOM 0 HE1 TRP A 53 -0.112 -1.443 -9.041 1.00 0.00 H new ATOM 0 HE3 TRP A 53 1.115 -2.730 -3.993 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 1.004 -4.050 -8.798 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 1.946 -4.938 -4.712 1.00 0.00 H new ATOM 0 HH2 TRP A 53 1.874 -5.593 -7.089 1.00 0.00 H new ATOM 762 N GLY A 54 2.646 -0.311 -3.636 1.00 0.00 N ATOM 763 CA GLY A 54 3.921 -0.972 -3.533 1.00 0.00 C ATOM 764 C GLY A 54 3.812 -2.096 -2.531 1.00 0.00 C ATOM 765 O GLY A 54 3.178 -1.932 -1.500 1.00 0.00 O ATOM 0 H GLY A 54 1.995 -0.563 -2.892 1.00 0.00 H new ATOM 0 HA2 GLY A 54 4.223 -1.362 -4.505 1.00 0.00 H new ATOM 0 HA3 GLY A 54 4.689 -0.263 -3.222 1.00 0.00 H new ATOM 769 N PHE A 55 4.411 -3.233 -2.821 1.00 0.00 N ATOM 770 CA PHE A 55 4.370 -4.376 -1.932 1.00 0.00 C ATOM 771 C PHE A 55 4.966 -4.038 -0.567 1.00 0.00 C ATOM 772 O PHE A 55 5.845 -3.178 -0.454 1.00 0.00 O ATOM 773 CB PHE A 55 5.121 -5.551 -2.552 1.00 0.00 C ATOM 774 CG PHE A 55 4.369 -6.256 -3.649 1.00 0.00 C ATOM 775 CD1 PHE A 55 3.055 -6.637 -3.464 1.00 0.00 C ATOM 776 CD2 PHE A 55 4.995 -6.588 -4.840 1.00 0.00 C ATOM 777 CE1 PHE A 55 2.372 -7.332 -4.443 1.00 0.00 C ATOM 778 CE2 PHE A 55 4.316 -7.275 -5.827 1.00 0.00 C ATOM 779 CZ PHE A 55 3.006 -7.655 -5.626 1.00 0.00 C ATOM 0 H PHE A 55 4.940 -3.391 -3.679 1.00 0.00 H new ATOM 0 HA PHE A 55 3.325 -4.652 -1.787 1.00 0.00 H new ATOM 0 HB2 PHE A 55 6.070 -5.191 -2.951 1.00 0.00 H new ATOM 0 HB3 PHE A 55 5.357 -6.271 -1.768 1.00 0.00 H new ATOM 0 HD1 PHE A 55 2.554 -6.388 -2.540 1.00 0.00 H new ATOM 0 HD2 PHE A 55 6.026 -6.306 -4.998 1.00 0.00 H new ATOM 0 HE1 PHE A 55 1.344 -7.622 -4.283 1.00 0.00 H new ATOM 0 HE2 PHE A 55 4.811 -7.515 -6.756 1.00 0.00 H new ATOM 0 HZ PHE A 55 2.478 -8.204 -6.392 1.00 0.00 H new ATOM 789 N CYS A 56 4.475 -4.719 0.464 1.00 0.00 N ATOM 790 CA CYS A 56 4.942 -4.503 1.825 1.00 0.00 C ATOM 791 C CYS A 56 6.397 -4.952 1.924 1.00 0.00 C ATOM 792 O CYS A 56 6.701 -6.112 1.659 1.00 0.00 O ATOM 793 CB CYS A 56 4.059 -5.283 2.812 1.00 0.00 C ATOM 794 SG CYS A 56 4.126 -4.683 4.532 1.00 0.00 S ATOM 0 H CYS A 56 3.748 -5.430 0.379 1.00 0.00 H new ATOM 0 HA CYS A 56 4.877 -3.445 2.079 1.00 0.00 H new ATOM 0 HB2 CYS A 56 3.026 -5.240 2.467 1.00 0.00 H new ATOM 0 HB3 CYS A 56 4.357 -6.331 2.795 1.00 0.00 H new