USER MOD reduce.3.24.130724 H: found=0, std=0, add=317, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 312 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 46 TYR OH : rot -15:sc= 0.027 USER MOD Set 1.2: A 57 LYS NZ :NH3+ 146:sc= 0.0883 (180deg=-0.188) USER MOD Set 2.1: A 18 HIS : no HD1:sc= -0.259 X(o=-0.017,f=-0.3) USER MOD Set 2.2: A 48 CYS SG : rot 151:sc= 0.23 USER MOD Set 2.3: A 51 CYS SG : rot -65:sc= 0.0121 USER MOD Set 3.1: A 31 CYS SG : rot 142:sc= -0.411 USER MOD Set 3.2: A 34 CYS SG : rot -46:sc= 0.0227 USER MOD Set 3.3: A 56 HIS : no HD1:sc= -0.0749 K(o=-1.6,f=-6.2) USER MOD Set 3.4: A 59 CYS SG : rot 136:sc= -1.12 USER MOD Single : A 13 HIS : no HD1:sc= -3.48! K(o=-3.5!,f=-1.3) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= -0.0526 X(o=-0.053,f=-0.47) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00281) USER MOD Single : A 50 GLN : amide:sc= -1.88! C(o=-1.9!,f=-1.9!) USER MOD Single : A 52 ASN : amide:sc= -0.108 X(o=-0.11,f=-0.15) USER MOD Single : A 58 LYS NZ :NH3+ -123:sc= 0 (180deg=-0.256) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 137 N ILE A 12 5.010 -7.848 -7.844 1.00 0.00 N ATOM 138 CA ILE A 12 4.474 -8.228 -6.543 1.00 0.00 C ATOM 139 C ILE A 12 5.560 -8.200 -5.472 1.00 0.00 C ATOM 140 O ILE A 12 6.673 -8.680 -5.688 1.00 0.00 O ATOM 141 CB ILE A 12 3.843 -9.633 -6.582 1.00 0.00 C ATOM 142 CG1 ILE A 12 2.792 -9.713 -7.691 1.00 0.00 C ATOM 143 CG2 ILE A 12 3.227 -9.974 -5.234 1.00 0.00 C ATOM 144 CD1 ILE A 12 2.056 -11.033 -7.731 1.00 0.00 C ATOM 0 HA ILE A 12 3.702 -7.499 -6.294 1.00 0.00 H new ATOM 0 HB ILE A 12 4.625 -10.361 -6.796 1.00 0.00 H new ATOM 0 HG12 ILE A 12 2.070 -8.908 -7.555 1.00 0.00 H new ATOM 0 HG13 ILE A 12 3.277 -9.547 -8.653 1.00 0.00 H new ATOM 0 HG21 ILE A 12 2.785 -10.970 -5.277 1.00 0.00 H new ATOM 0 HG22 ILE A 12 3.999 -9.953 -4.465 1.00 0.00 H new ATOM 0 HG23 ILE A 12 2.454 -9.244 -4.992 1.00 0.00 H new ATOM 0 HD11 ILE A 12 1.327 -11.019 -8.541 1.00 0.00 H new ATOM 0 HD12 ILE A 12 2.768 -11.842 -7.898 1.00 0.00 H new ATOM 0 HD13 ILE A 12 1.542 -11.192 -6.783 1.00 0.00 H new ATOM 156 N HIS A 13 5.228 -7.635 -4.315 1.00 0.00 N ATOM 157 CA HIS A 13 6.173 -7.547 -3.209 1.00 0.00 C ATOM 158 C HIS A 13 5.924 -8.655 -2.191 1.00 0.00 C ATOM 159 O HIS A 13 4.990 -8.580 -1.392 1.00 0.00 O ATOM 160 CB HIS A 13 6.069 -6.182 -2.528 1.00 0.00 C ATOM 161 CG HIS A 13 6.043 -5.033 -3.490 1.00 0.00 C ATOM 162 ND1 HIS A 13 6.787 -3.886 -3.312 1.00 0.00 N ATOM 163 CD2 HIS A 13 5.358 -4.862 -4.645 1.00 0.00 C ATOM 164 CE1 HIS A 13 6.560 -3.058 -4.316 1.00 0.00 C ATOM 165 NE2 HIS A 13 5.697 -3.625 -5.139 1.00 0.00 N ATOM 0 H HIS A 13 4.312 -7.232 -4.120 1.00 0.00 H new ATOM 0 HA HIS A 13 7.178 -7.668 -3.613 1.00 0.00 H new ATOM 0 HB2 HIS A 13 5.165 -6.156 -1.920 1.00 0.00 H new ATOM 0 HB3 HIS A 13 6.913 -6.058 -1.850 1.00 0.00 H new ATOM 0 HD2 HIS A 13 4.673 -5.566 -5.094 1.00 0.00 H new ATOM 0 HE1 HIS A 13 7.005 -2.082 -4.442 1.00 0.00 H new ATOM 0 HE2 HIS A 13 5.340 -3.212 -6.001 1.00 0.00 H new ATOM 173 N TYR A 14 6.765 -9.684 -2.225 1.00 0.00 N ATOM 174 CA TYR A 14 6.633 -10.809 -1.309 1.00 0.00 C ATOM 175 C TYR A 14 7.151 -10.445 0.079 1.00 0.00 C ATOM 176 O TYR A 14 7.992 -11.146 0.644 1.00 0.00 O ATOM 177 CB TYR A 14 7.393 -12.024 -1.846 1.00 0.00 C ATOM 178 CG TYR A 14 6.581 -12.874 -2.796 1.00 0.00 C ATOM 179 CD1 TYR A 14 5.658 -12.297 -3.659 1.00 0.00 C ATOM 180 CD2 TYR A 14 6.737 -14.254 -2.831 1.00 0.00 C ATOM 181 CE1 TYR A 14 4.913 -13.070 -4.530 1.00 0.00 C ATOM 182 CE2 TYR A 14 5.997 -15.036 -3.697 1.00 0.00 C ATOM 183 CZ TYR A 14 5.087 -14.439 -4.545 1.00 0.00 C ATOM 184 OH TYR A 14 4.348 -15.214 -5.409 1.00 0.00 O ATOM 0 H TYR A 14 7.545 -9.761 -2.878 1.00 0.00 H new ATOM 0 HA TYR A 14 5.575 -11.057 -1.229 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.293 -11.682 -2.357 1.00 0.00 H new ATOM 0 HB3 TYR A 14 7.717 -12.640 -1.007 1.00 0.00 H new ATOM 0 HD1 TYR A 14 5.520 -11.226 -3.649 1.00 0.00 H new ATOM 0 HD2 TYR A 14 7.450 -14.724 -2.169 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.199 -12.606 -5.194 1.00 0.00 H new ATOM 0 HE2 TYR A 14 6.130 -16.108 -3.710 1.00 0.00 H new ATOM 0 HH TYR A 14 4.592 -16.156 -5.294 1.00 0.00 H new ATOM 194 N ILE A 15 6.642 -9.345 0.623 1.00 0.00 N ATOM 195 CA ILE A 15 7.050 -8.887 1.945 1.00 0.00 C ATOM 196 C ILE A 15 6.203 -9.532 3.037 1.00 0.00 C ATOM 197 O ILE A 15 4.988 -9.674 2.893 1.00 0.00 O ATOM 198 CB ILE A 15 6.946 -7.355 2.068 1.00 0.00 C ATOM 199 CG1 ILE A 15 8.240 -6.695 1.587 1.00 0.00 C ATOM 200 CG2 ILE A 15 6.645 -6.958 3.506 1.00 0.00 C ATOM 201 CD1 ILE A 15 8.212 -6.307 0.125 1.00 0.00 C ATOM 0 H ILE A 15 5.946 -8.754 0.168 1.00 0.00 H new ATOM 0 HA ILE A 15 8.091 -9.184 2.073 1.00 0.00 H new ATOM 0 HB ILE A 15 6.127 -7.009 1.438 1.00 0.00 H new ATOM 0 HG12 ILE A 15 8.430 -5.805 2.187 1.00 0.00 H new ATOM 0 HG13 ILE A 15 9.072 -7.378 1.758 1.00 0.00 H new ATOM 0 HG21 ILE A 15 6.575 -5.873 3.577 1.00 0.00 H new ATOM 0 HG22 ILE A 15 5.700 -7.404 3.816 1.00 0.00 H new ATOM 0 HG23 ILE A 15 7.445 -7.313 4.156 1.00 0.00 H new ATOM 0 HD11 ILE A 15 9.161 -5.845 -0.147 1.00 0.00 H new ATOM 0 HD12 ILE A 15 8.054 -7.197 -0.485 1.00 0.00 H new ATOM 0 HD13 ILE A 15 7.401 -5.599 -0.048 1.00 0.00 H new ATOM 213 N LYS A 16 6.851 -9.921 4.129 1.00 0.00 N ATOM 214 CA LYS A 16 6.157 -10.549 5.248 1.00 0.00 C ATOM 215 C LYS A 16 5.189 -11.618 4.757 1.00 0.00 C ATOM 216 O LYS A 16 4.196 -11.921 5.418 1.00 0.00 O ATOM 217 CB LYS A 16 5.402 -9.495 6.062 1.00 0.00 C ATOM 218 CG LYS A 16 6.308 -8.469 6.719 1.00 0.00 C ATOM 219 CD LYS A 16 7.105 -9.077 7.861 1.00 0.00 C ATOM 220 CE LYS A 16 8.166 -8.116 8.374 1.00 0.00 C ATOM 221 NZ LYS A 16 8.824 -8.625 9.609 1.00 0.00 N ATOM 0 H LYS A 16 7.856 -9.813 4.264 1.00 0.00 H new ATOM 0 HA LYS A 16 6.902 -11.025 5.885 1.00 0.00 H new ATOM 0 HB2 LYS A 16 4.698 -8.980 5.409 1.00 0.00 H new ATOM 0 HB3 LYS A 16 4.815 -9.995 6.832 1.00 0.00 H new ATOM 0 HG2 LYS A 16 6.991 -8.057 5.976 1.00 0.00 H new ATOM 0 HG3 LYS A 16 5.708 -7.640 7.094 1.00 0.00 H new ATOM 0 HD2 LYS A 16 6.431 -9.344 8.675 1.00 0.00 H new ATOM 0 HD3 LYS A 16 7.580 -9.999 7.525 1.00 0.00 H new ATOM 0 HE2 LYS A 16 8.918 -7.958 7.601 1.00 0.00 H new ATOM 0 HE3 LYS A 16 7.710 -7.147 8.578 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 9.541 -7.942 9.927 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 8.111 -8.752 10.355 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 9.281 -9.538 9.408 1.00 0.00 H new ATOM 235 N ASN A 17 5.483 -12.187 3.593 1.00 0.00 N ATOM 236 CA ASN A 17 4.637 -13.226 3.013 1.00 0.00 C ATOM 237 C ASN A 17 3.357 -12.626 2.440 1.00 0.00 C ATOM 238 O ASN A 17 2.290 -13.238 2.501 1.00 0.00 O ATOM 239 CB ASN A 17 4.293 -14.279 4.067 1.00 0.00 C ATOM 240 CG ASN A 17 4.089 -15.655 3.464 1.00 0.00 C ATOM 241 OD1 ASN A 17 4.872 -16.100 2.625 1.00 0.00 O ATOM 242 ND2 ASN A 17 3.031 -16.337 3.889 1.00 0.00 N ATOM 0 H ASN A 17 6.300 -11.947 3.032 1.00 0.00 H new ATOM 0 HA ASN A 17 5.190 -13.701 2.202 1.00 0.00 H new ATOM 0 HB2 ASN A 17 5.093 -14.324 4.806 1.00 0.00 H new ATOM 0 HB3 ASN A 17 3.388 -13.979 4.595 1.00 0.00 H new ATOM 0 HD21 ASN A 17 2.842 -17.268 3.518 1.00 0.00 H new ATOM 0 HD22 ASN A 17 2.408 -15.929 4.586 1.00 0.00 H new ATOM 249 N HIS A 18 3.470 -11.425 1.881 1.00 0.00 N ATOM 250 CA HIS A 18 2.322 -10.743 1.296 1.00 0.00 C ATOM 251 C HIS A 18 2.475 -10.623 -0.218 1.00 0.00 C ATOM 252 O HIS A 18 3.431 -11.139 -0.797 1.00 0.00 O ATOM 253 CB HIS A 18 2.157 -9.355 1.915 1.00 0.00 C ATOM 254 CG HIS A 18 1.469 -9.370 3.246 1.00 0.00 C ATOM 255 ND1 HIS A 18 0.113 -9.175 3.394 1.00 0.00 N ATOM 256 CD2 HIS A 18 1.960 -9.561 4.493 1.00 0.00 C ATOM 257 CE1 HIS A 18 -0.202 -9.243 4.675 1.00 0.00 C ATOM 258 NE2 HIS A 18 0.901 -9.477 5.363 1.00 0.00 N ATOM 0 H HIS A 18 4.345 -10.905 1.821 1.00 0.00 H new ATOM 0 HA HIS A 18 1.432 -11.335 1.508 1.00 0.00 H new ATOM 0 HB2 HIS A 18 3.140 -8.898 2.029 1.00 0.00 H new ATOM 0 HB3 HIS A 18 1.590 -8.726 1.229 1.00 0.00 H new ATOM 0 HD2 HIS A 18 2.992 -9.745 4.755 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -1.193 -9.127 5.089 1.00 0.00 H new ATOM 0 HE2 HIS A 18 0.957 -9.579 6.376 1.00 0.00 H new ATOM 266 N GLU A 19 1.526 -9.940 -0.852 1.00 0.00 N ATOM 267 CA GLU A 19 1.557 -9.756 -2.297 1.00 0.00 C ATOM 268 C GLU A 19 1.274 -8.302 -2.666 1.00 0.00 C ATOM 269 O GLU A 19 0.775 -8.012 -3.754 1.00 0.00 O ATOM 270 CB GLU A 19 0.534 -10.673 -2.973 1.00 0.00 C ATOM 271 CG GLU A 19 1.093 -12.036 -3.346 1.00 0.00 C ATOM 272 CD GLU A 19 0.414 -12.632 -4.563 1.00 0.00 C ATOM 273 OE1 GLU A 19 -0.762 -13.037 -4.447 1.00 0.00 O ATOM 274 OE2 GLU A 19 1.057 -12.693 -5.632 1.00 0.00 O ATOM 0 H GLU A 19 0.728 -9.506 -0.388 1.00 0.00 H new ATOM 0 HA GLU A 19 2.555 -10.015 -2.649 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.317 -10.809 -2.306 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.159 -10.185 -3.872 1.00 0.00 H new ATOM 0 HG2 GLU A 19 2.162 -11.946 -3.539 1.00 0.00 H new ATOM 0 HG3 GLU A 19 0.978 -12.715 -2.501 1.00 0.00 H new ATOM 281 N PHE A 20 1.594 -7.393 -1.752 1.00 0.00 N ATOM 282 CA PHE A 20 1.373 -5.970 -1.978 1.00 0.00 C ATOM 283 C PHE A 20 1.724 -5.587 -3.413 1.00 0.00 C ATOM 284 O PHE A 20 2.886 -5.648 -3.815 1.00 0.00 O ATOM 285 CB PHE A 20 2.204 -5.139 -0.998 1.00 0.00 C ATOM 286 CG PHE A 20 1.836 -5.365 0.441 1.00 0.00 C ATOM 287 CD1 PHE A 20 0.562 -5.068 0.898 1.00 0.00 C ATOM 288 CD2 PHE A 20 2.762 -5.874 1.336 1.00 0.00 C ATOM 289 CE1 PHE A 20 0.220 -5.272 2.221 1.00 0.00 C ATOM 290 CE2 PHE A 20 2.427 -6.081 2.660 1.00 0.00 C ATOM 291 CZ PHE A 20 1.153 -5.781 3.103 1.00 0.00 C ATOM 0 H PHE A 20 2.008 -7.617 -0.847 1.00 0.00 H new ATOM 0 HA PHE A 20 0.316 -5.762 -1.812 1.00 0.00 H new ATOM 0 HB2 PHE A 20 3.259 -5.376 -1.137 1.00 0.00 H new ATOM 0 HB3 PHE A 20 2.081 -4.082 -1.235 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -0.172 -4.672 0.212 1.00 0.00 H new ATOM 0 HD2 PHE A 20 3.759 -6.112 0.995 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.776 -5.034 2.565 1.00 0.00 H new ATOM 0 HE2 PHE A 20 3.160 -6.477 3.348 1.00 0.00 H new ATOM 0 HZ PHE A 20 0.887 -5.944 4.137 1.00 0.00 H new ATOM 301 N ILE A 21 0.713 -5.193 -4.179 1.00 0.00 N ATOM 302 CA ILE A 21 0.915 -4.799 -5.568 1.00 0.00 C ATOM 303 C ILE A 21 0.733 -3.296 -5.746 1.00 0.00 C ATOM 304 O ILE A 21 -0.285 -2.732 -5.344 1.00 0.00 O ATOM 305 CB ILE A 21 -0.054 -5.538 -6.510 1.00 0.00 C ATOM 306 CG1 ILE A 21 0.449 -6.956 -6.785 1.00 0.00 C ATOM 307 CG2 ILE A 21 -0.221 -4.766 -7.810 1.00 0.00 C ATOM 308 CD1 ILE A 21 -0.386 -7.707 -7.799 1.00 0.00 C ATOM 0 H ILE A 21 -0.255 -5.138 -3.861 1.00 0.00 H new ATOM 0 HA ILE A 21 1.938 -5.071 -5.827 1.00 0.00 H new ATOM 0 HB ILE A 21 -1.028 -5.607 -6.025 1.00 0.00 H new ATOM 0 HG12 ILE A 21 1.478 -6.905 -7.140 1.00 0.00 H new ATOM 0 HG13 ILE A 21 0.461 -7.516 -5.850 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -0.909 -5.301 -8.465 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -0.621 -3.775 -7.596 1.00 0.00 H new ATOM 0 HG23 ILE A 21 0.747 -4.668 -8.302 1.00 0.00 H new ATOM 0 HD11 ILE A 21 0.029 -8.704 -7.945 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.411 -7.789 -7.437 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.378 -7.169 -8.747 1.00 0.00 H new ATOM 320 N ALA A 22 1.724 -2.652 -6.352 1.00 0.00 N ATOM 321 CA ALA A 22 1.672 -1.215 -6.588 1.00 0.00 C ATOM 322 C ALA A 22 0.337 -0.808 -7.205 1.00 0.00 C ATOM 323 O ALA A 22 0.019 -1.191 -8.331 1.00 0.00 O ATOM 324 CB ALA A 22 2.823 -0.784 -7.484 1.00 0.00 C ATOM 0 H ALA A 22 2.574 -3.104 -6.689 1.00 0.00 H new ATOM 0 HA ALA A 22 1.767 -0.711 -5.626 1.00 0.00 H new ATOM 0 HB1 ALA A 22 2.771 0.292 -7.651 1.00 0.00 H new ATOM 0 HB2 ALA A 22 3.770 -1.031 -7.004 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.754 -1.304 -8.440 1.00 0.00 H new ATOM 330 N THR A 23 -0.441 -0.030 -6.461 1.00 0.00 N ATOM 331 CA THR A 23 -1.742 0.427 -6.934 1.00 0.00 C ATOM 332 C THR A 23 -1.997 1.874 -6.528 1.00 0.00 C ATOM 333 O THR A 23 -1.516 2.333 -5.492 1.00 0.00 O ATOM 334 CB THR A 23 -2.880 -0.455 -6.388 1.00 0.00 C ATOM 335 OG1 THR A 23 -4.035 -0.339 -7.226 1.00 0.00 O ATOM 336 CG2 THR A 23 -3.238 -0.057 -4.964 1.00 0.00 C ATOM 0 H THR A 23 -0.193 0.298 -5.527 1.00 0.00 H new ATOM 0 HA THR A 23 -1.726 0.355 -8.021 1.00 0.00 H new ATOM 0 HB THR A 23 -2.537 -1.490 -6.384 1.00 0.00 H new ATOM 0 HG1 THR A 23 -4.753 -0.904 -6.873 1.00 0.00 H new ATOM 0 HG21 THR A 23 -4.044 -0.694 -4.600 1.00 0.00 H new ATOM 0 HG22 THR A 23 -2.365 -0.175 -4.323 1.00 0.00 H new ATOM 0 HG23 THR A 23 -3.562 0.984 -4.948 1.00 0.00 H new ATOM 344 N PHE A 24 -2.758 2.590 -7.350 1.00 0.00 N ATOM 345 CA PHE A 24 -3.078 3.985 -7.077 1.00 0.00 C ATOM 346 C PHE A 24 -4.451 4.112 -6.425 1.00 0.00 C ATOM 347 O PHE A 24 -5.420 3.495 -6.868 1.00 0.00 O ATOM 348 CB PHE A 24 -3.037 4.803 -8.369 1.00 0.00 C ATOM 349 CG PHE A 24 -2.897 6.281 -8.141 1.00 0.00 C ATOM 350 CD1 PHE A 24 -1.644 6.860 -8.018 1.00 0.00 C ATOM 351 CD2 PHE A 24 -4.017 7.090 -8.047 1.00 0.00 C ATOM 352 CE1 PHE A 24 -1.511 8.220 -7.808 1.00 0.00 C ATOM 353 CE2 PHE A 24 -3.891 8.450 -7.837 1.00 0.00 C ATOM 354 CZ PHE A 24 -2.637 9.016 -7.716 1.00 0.00 C ATOM 0 H PHE A 24 -3.165 2.226 -8.212 1.00 0.00 H new ATOM 0 HA PHE A 24 -2.330 4.373 -6.386 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -2.204 4.458 -8.981 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -3.949 4.616 -8.937 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -0.761 6.242 -8.087 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -5.000 6.653 -8.139 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -0.529 8.660 -7.716 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -4.773 9.070 -7.768 1.00 0.00 H new ATOM 0 HZ PHE A 24 -2.537 10.078 -7.550 1.00 0.00 H new ATOM 436 N PHE A 30 -8.250 3.771 4.034 1.00 0.00 N ATOM 437 CA PHE A 30 -7.799 3.579 5.408 1.00 0.00 C ATOM 438 C PHE A 30 -6.600 2.636 5.458 1.00 0.00 C ATOM 439 O PHE A 30 -6.623 1.551 4.875 1.00 0.00 O ATOM 440 CB PHE A 30 -8.936 3.023 6.267 1.00 0.00 C ATOM 441 CG PHE A 30 -8.532 2.745 7.687 1.00 0.00 C ATOM 442 CD1 PHE A 30 -8.244 3.785 8.557 1.00 0.00 C ATOM 443 CD2 PHE A 30 -8.440 1.443 8.153 1.00 0.00 C ATOM 444 CE1 PHE A 30 -7.872 3.531 9.862 1.00 0.00 C ATOM 445 CE2 PHE A 30 -8.068 1.184 9.459 1.00 0.00 C ATOM 446 CZ PHE A 30 -7.785 2.229 10.315 1.00 0.00 C ATOM 0 HA PHE A 30 -7.495 4.548 5.804 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -9.763 3.733 6.265 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -9.305 2.102 5.816 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -8.311 4.806 8.210 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -8.661 0.621 7.488 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -7.649 4.351 10.529 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -7.999 0.165 9.809 1.00 0.00 H new ATOM 0 HZ PHE A 30 -7.496 2.029 11.336 1.00 0.00 H new ATOM 456 N CYS A 31 -5.552 3.057 6.159 1.00 0.00 N ATOM 457 CA CYS A 31 -4.344 2.252 6.286 1.00 0.00 C ATOM 458 C CYS A 31 -4.488 1.226 7.405 1.00 0.00 C ATOM 459 O CYS A 31 -5.386 1.326 8.242 1.00 0.00 O ATOM 460 CB CYS A 31 -3.135 3.151 6.556 1.00 0.00 C ATOM 461 SG CYS A 31 -1.533 2.286 6.478 1.00 0.00 S ATOM 0 H CYS A 31 -5.516 3.952 6.648 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.192 1.719 5.347 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -3.132 3.965 5.831 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.244 3.603 7.542 1.00 0.00 H new ATOM 0 HG CYS A 31 -0.646 3.063 5.930 1.00 0.00 H new ATOM 466 N SER A 32 -3.599 0.238 7.413 1.00 0.00 N ATOM 467 CA SER A 32 -3.630 -0.810 8.427 1.00 0.00 C ATOM 468 C SER A 32 -2.480 -0.642 9.417 1.00 0.00 C ATOM 469 O SER A 32 -2.634 -0.891 10.612 1.00 0.00 O ATOM 470 CB SER A 32 -3.554 -2.188 7.768 1.00 0.00 C ATOM 471 OG SER A 32 -3.710 -3.221 8.726 1.00 0.00 O ATOM 0 H SER A 32 -2.849 0.141 6.729 1.00 0.00 H new ATOM 0 HA SER A 32 -4.570 -0.727 8.972 1.00 0.00 H new ATOM 0 HB2 SER A 32 -4.329 -2.274 7.007 1.00 0.00 H new ATOM 0 HB3 SER A 32 -2.596 -2.300 7.261 1.00 0.00 H new ATOM 0 HG SER A 32 -3.659 -4.092 8.279 1.00 0.00 H new ATOM 477 N VAL A 33 -1.328 -0.219 8.908 1.00 0.00 N ATOM 478 CA VAL A 33 -0.152 -0.016 9.746 1.00 0.00 C ATOM 479 C VAL A 33 -0.302 1.228 10.613 1.00 0.00 C ATOM 480 O VAL A 33 -0.326 1.143 11.841 1.00 0.00 O ATOM 481 CB VAL A 33 1.126 0.115 8.896 1.00 0.00 C ATOM 482 CG1 VAL A 33 2.272 0.663 9.735 1.00 0.00 C ATOM 483 CG2 VAL A 33 1.498 -1.227 8.283 1.00 0.00 C ATOM 0 H VAL A 33 -1.184 -0.010 7.920 1.00 0.00 H new ATOM 0 HA VAL A 33 -0.065 -0.893 10.387 1.00 0.00 H new ATOM 0 HB VAL A 33 0.932 0.818 8.086 1.00 0.00 H new ATOM 0 HG11 VAL A 33 3.166 0.749 9.118 1.00 0.00 H new ATOM 0 HG12 VAL A 33 2.002 1.646 10.121 1.00 0.00 H new ATOM 0 HG13 VAL A 33 2.469 -0.013 10.567 1.00 0.00 H new ATOM 0 HG21 VAL A 33 2.403 -1.116 7.686 1.00 0.00 H new ATOM 0 HG22 VAL A 33 1.674 -1.953 9.077 1.00 0.00 H new ATOM 0 HG23 VAL A 33 0.684 -1.575 7.647 1.00 0.00 H new ATOM 493 N CYS A 34 -0.406 2.384 9.967 1.00 0.00 N ATOM 494 CA CYS A 34 -0.554 3.648 10.678 1.00 0.00 C ATOM 495 C CYS A 34 -2.027 4.020 10.823 1.00 0.00 C ATOM 496 O CYS A 34 -2.411 4.734 11.750 1.00 0.00 O ATOM 497 CB CYS A 34 0.195 4.762 9.943 1.00 0.00 C ATOM 498 SG CYS A 34 -0.585 5.277 8.379 1.00 0.00 S ATOM 0 H CYS A 34 -0.390 2.472 8.951 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.127 3.529 11.674 1.00 0.00 H new ATOM 0 HB2 CYS A 34 0.272 5.628 10.600 1.00 0.00 H new ATOM 0 HB3 CYS A 34 1.211 4.427 9.736 1.00 0.00 H new ATOM 0 HG CYS A 34 -0.924 4.224 7.696 1.00 0.00 H new ATOM 503 N LYS A 35 -2.849 3.532 9.900 1.00 0.00 N ATOM 504 CA LYS A 35 -4.280 3.810 9.924 1.00 0.00 C ATOM 505 C LYS A 35 -4.549 5.295 9.701 1.00 0.00 C ATOM 506 O LYS A 35 -5.378 5.896 10.384 1.00 0.00 O ATOM 507 CB LYS A 35 -4.885 3.367 11.259 1.00 0.00 C ATOM 508 CG LYS A 35 -4.605 1.914 11.600 1.00 0.00 C ATOM 509 CD LYS A 35 -3.316 1.765 12.392 1.00 0.00 C ATOM 510 CE LYS A 35 -3.331 0.508 13.249 1.00 0.00 C ATOM 511 NZ LYS A 35 -4.087 0.711 14.516 1.00 0.00 N ATOM 0 H LYS A 35 -2.548 2.941 9.125 1.00 0.00 H new ATOM 0 HA LYS A 35 -4.747 3.248 9.116 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -4.492 4.000 12.054 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -5.963 3.524 11.230 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -5.436 1.508 12.176 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -4.539 1.330 10.682 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -2.469 1.730 11.707 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -3.175 2.639 13.028 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -3.779 -0.311 12.686 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -2.307 0.213 13.480 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -4.074 -0.168 15.072 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -3.645 1.475 15.066 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -5.071 0.967 14.296 1.00 0.00 H new ATOM 676 N GLY A 45 0.622 4.100 -3.230 1.00 0.00 N ATOM 677 CA GLY A 45 0.946 3.297 -2.065 1.00 0.00 C ATOM 678 C GLY A 45 1.044 1.820 -2.390 1.00 0.00 C ATOM 679 O GLY A 45 1.612 1.438 -3.413 1.00 0.00 O ATOM 0 HA2 GLY A 45 1.892 3.637 -1.644 1.00 0.00 H new ATOM 0 HA3 GLY A 45 0.185 3.448 -1.300 1.00 0.00 H new ATOM 683 N TYR A 46 0.493 0.986 -1.515 1.00 0.00 N ATOM 684 CA TYR A 46 0.525 -0.458 -1.710 1.00 0.00 C ATOM 685 C TYR A 46 -0.758 -1.106 -1.197 1.00 0.00 C ATOM 686 O TYR A 46 -1.308 -0.700 -0.174 1.00 0.00 O ATOM 687 CB TYR A 46 1.735 -1.064 -0.997 1.00 0.00 C ATOM 688 CG TYR A 46 3.061 -0.623 -1.574 1.00 0.00 C ATOM 689 CD1 TYR A 46 3.294 -0.668 -2.943 1.00 0.00 C ATOM 690 CD2 TYR A 46 4.081 -0.162 -0.751 1.00 0.00 C ATOM 691 CE1 TYR A 46 4.504 -0.267 -3.475 1.00 0.00 C ATOM 692 CE2 TYR A 46 5.294 0.242 -1.273 1.00 0.00 C ATOM 693 CZ TYR A 46 5.502 0.188 -2.636 1.00 0.00 C ATOM 694 OH TYR A 46 6.708 0.589 -3.161 1.00 0.00 O ATOM 0 H TYR A 46 0.019 1.286 -0.663 1.00 0.00 H new ATOM 0 HA TYR A 46 0.607 -0.652 -2.779 1.00 0.00 H new ATOM 0 HB2 TYR A 46 1.699 -0.792 0.058 1.00 0.00 H new ATOM 0 HB3 TYR A 46 1.670 -2.151 -1.048 1.00 0.00 H new ATOM 0 HD1 TYR A 46 2.516 -1.023 -3.602 1.00 0.00 H new ATOM 0 HD2 TYR A 46 3.922 -0.119 0.316 1.00 0.00 H new ATOM 0 HE1 TYR A 46 4.669 -0.309 -4.542 1.00 0.00 H new ATOM 0 HE2 TYR A 46 6.075 0.598 -0.618 1.00 0.00 H new ATOM 0 HH TYR A 46 6.785 0.271 -4.085 1.00 0.00 H new ATOM 704 N LYS A 47 -1.230 -2.118 -1.917 1.00 0.00 N ATOM 705 CA LYS A 47 -2.447 -2.825 -1.538 1.00 0.00 C ATOM 706 C LYS A 47 -2.349 -4.306 -1.893 1.00 0.00 C ATOM 707 O LYS A 47 -2.228 -4.667 -3.064 1.00 0.00 O ATOM 708 CB LYS A 47 -3.662 -2.203 -2.232 1.00 0.00 C ATOM 709 CG LYS A 47 -4.910 -3.064 -2.160 1.00 0.00 C ATOM 710 CD LYS A 47 -6.165 -2.250 -2.428 1.00 0.00 C ATOM 711 CE LYS A 47 -7.414 -2.977 -1.951 1.00 0.00 C ATOM 712 NZ LYS A 47 -7.651 -4.232 -2.718 1.00 0.00 N ATOM 0 H LYS A 47 -0.787 -2.467 -2.767 1.00 0.00 H new ATOM 0 HA LYS A 47 -2.568 -2.735 -0.458 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -3.872 -1.234 -1.779 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -3.418 -2.019 -3.278 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -4.838 -3.873 -2.887 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -4.978 -3.526 -1.175 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -6.089 -1.286 -1.925 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -6.247 -2.046 -3.496 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -7.315 -3.212 -0.891 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -8.278 -2.320 -2.053 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -8.520 -4.690 -2.375 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -7.753 -4.007 -3.728 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -6.845 -4.876 -2.587 1.00 0.00 H new ATOM 726 N CYS A 48 -2.404 -5.159 -0.876 1.00 0.00 N ATOM 727 CA CYS A 48 -2.322 -6.600 -1.079 1.00 0.00 C ATOM 728 C CYS A 48 -3.578 -7.123 -1.771 1.00 0.00 C ATOM 729 O CYS A 48 -4.665 -7.118 -1.192 1.00 0.00 O ATOM 730 CB CYS A 48 -2.127 -7.315 0.258 1.00 0.00 C ATOM 731 SG CYS A 48 -1.619 -9.058 0.102 1.00 0.00 S ATOM 0 H CYS A 48 -2.505 -4.876 0.099 1.00 0.00 H new ATOM 0 HA CYS A 48 -1.464 -6.804 -1.719 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -1.376 -6.779 0.838 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -3.058 -7.268 0.822 1.00 0.00 H new ATOM 0 HG CYS A 48 -0.917 -9.400 1.141 1.00 0.00 H new ATOM 736 N ARG A 49 -3.421 -7.574 -3.011 1.00 0.00 N ATOM 737 CA ARG A 49 -4.541 -8.100 -3.781 1.00 0.00 C ATOM 738 C ARG A 49 -5.019 -9.431 -3.205 1.00 0.00 C ATOM 739 O ARG A 49 -5.960 -10.036 -3.717 1.00 0.00 O ATOM 740 CB ARG A 49 -4.141 -8.280 -5.246 1.00 0.00 C ATOM 741 CG ARG A 49 -2.802 -8.975 -5.431 1.00 0.00 C ATOM 742 CD ARG A 49 -2.689 -9.610 -6.809 1.00 0.00 C ATOM 743 NE ARG A 49 -3.725 -10.615 -7.034 1.00 0.00 N ATOM 744 CZ ARG A 49 -4.896 -10.348 -7.603 1.00 0.00 C ATOM 745 NH1 ARG A 49 -5.178 -9.115 -8.000 1.00 0.00 N ATOM 746 NH2 ARG A 49 -5.786 -11.316 -7.774 1.00 0.00 N ATOM 0 H ARG A 49 -2.528 -7.586 -3.504 1.00 0.00 H new ATOM 0 HA ARG A 49 -5.360 -7.383 -3.721 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -4.913 -8.856 -5.756 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -4.103 -7.302 -5.726 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -1.995 -8.255 -5.294 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -2.680 -9.741 -4.665 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -2.763 -8.836 -7.572 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -1.707 -10.071 -6.917 1.00 0.00 H new ATOM 0 HE ARG A 49 -3.540 -11.573 -6.738 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -4.495 -8.368 -7.869 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -6.077 -8.913 -8.436 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -5.572 -12.265 -7.469 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -6.685 -11.111 -8.211 1.00 0.00 H new ATOM 760 N GLN A 50 -4.363 -9.879 -2.140 1.00 0.00 N ATOM 761 CA GLN A 50 -4.720 -11.138 -1.497 1.00 0.00 C ATOM 762 C GLN A 50 -5.606 -10.895 -0.280 1.00 0.00 C ATOM 763 O GLN A 50 -6.743 -11.365 -0.223 1.00 0.00 O ATOM 764 CB GLN A 50 -3.460 -11.898 -1.083 1.00 0.00 C ATOM 765 CG GLN A 50 -2.539 -12.231 -2.246 1.00 0.00 C ATOM 766 CD GLN A 50 -2.930 -13.516 -2.950 1.00 0.00 C ATOM 767 OE1 GLN A 50 -3.471 -13.491 -4.056 1.00 0.00 O ATOM 768 NE2 GLN A 50 -2.657 -14.647 -2.312 1.00 0.00 N ATOM 0 H GLN A 50 -3.582 -9.389 -1.704 1.00 0.00 H new ATOM 0 HA GLN A 50 -5.278 -11.739 -2.215 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -2.910 -11.303 -0.354 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -3.751 -12.823 -0.585 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -2.553 -11.410 -2.963 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -1.516 -12.318 -1.881 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -2.208 -14.621 -1.397 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -2.896 -15.543 -2.737 1.00 0.00 H new ATOM 777 N CYS A 51 -5.078 -10.160 0.692 1.00 0.00 N ATOM 778 CA CYS A 51 -5.820 -9.855 1.910 1.00 0.00 C ATOM 779 C CYS A 51 -6.487 -8.485 1.813 1.00 0.00 C ATOM 780 O CYS A 51 -7.200 -8.064 2.722 1.00 0.00 O ATOM 781 CB CYS A 51 -4.888 -9.895 3.124 1.00 0.00 C ATOM 782 SG CYS A 51 -3.545 -8.666 3.071 1.00 0.00 S ATOM 0 H CYS A 51 -4.139 -9.764 0.660 1.00 0.00 H new ATOM 0 HA CYS A 51 -6.597 -10.610 2.031 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -5.478 -9.734 4.027 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -4.452 -10.891 3.201 1.00 0.00 H new ATOM 0 HG CYS A 51 -2.754 -8.930 2.074 1.00 0.00 H new ATOM 787 N ASN A 52 -6.248 -7.796 0.702 1.00 0.00 N ATOM 788 CA ASN A 52 -6.826 -6.474 0.484 1.00 0.00 C ATOM 789 C ASN A 52 -6.424 -5.515 1.600 1.00 0.00 C ATOM 790 O ASN A 52 -7.275 -4.892 2.235 1.00 0.00 O ATOM 791 CB ASN A 52 -8.351 -6.567 0.402 1.00 0.00 C ATOM 792 CG ASN A 52 -8.816 -7.836 -0.288 1.00 0.00 C ATOM 793 OD1 ASN A 52 -9.313 -8.760 0.357 1.00 0.00 O ATOM 794 ND2 ASN A 52 -8.656 -7.886 -1.604 1.00 0.00 N ATOM 0 H ASN A 52 -5.659 -8.130 -0.061 1.00 0.00 H new ATOM 0 HA ASN A 52 -6.441 -6.088 -0.460 1.00 0.00 H new ATOM 0 HB2 ASN A 52 -8.769 -6.529 1.408 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -8.737 -5.701 -0.136 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -8.950 -8.714 -2.122 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -8.239 -7.097 -2.097 1.00 0.00 H new ATOM 801 N ALA A 53 -5.121 -5.401 1.834 1.00 0.00 N ATOM 802 CA ALA A 53 -4.605 -4.515 2.871 1.00 0.00 C ATOM 803 C ALA A 53 -3.849 -3.339 2.263 1.00 0.00 C ATOM 804 O ALA A 53 -2.734 -3.496 1.767 1.00 0.00 O ATOM 805 CB ALA A 53 -3.705 -5.287 3.825 1.00 0.00 C ATOM 0 H ALA A 53 -4.403 -5.911 1.320 1.00 0.00 H new ATOM 0 HA ALA A 53 -5.453 -4.118 3.429 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -3.327 -4.613 4.594 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -4.275 -6.089 4.294 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -2.868 -5.712 3.272 1.00 0.00 H new ATOM 811 N ALA A 54 -4.464 -2.161 2.304 1.00 0.00 N ATOM 812 CA ALA A 54 -3.847 -0.959 1.758 1.00 0.00 C ATOM 813 C ALA A 54 -2.990 -0.257 2.806 1.00 0.00 C ATOM 814 O ALA A 54 -3.456 0.038 3.908 1.00 0.00 O ATOM 815 CB ALA A 54 -4.914 -0.013 1.228 1.00 0.00 C ATOM 0 H ALA A 54 -5.388 -2.014 2.709 1.00 0.00 H new ATOM 0 HA ALA A 54 -3.197 -1.256 0.935 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -4.439 0.881 0.823 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -5.483 -0.510 0.442 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -5.586 0.269 2.039 1.00 0.00 H new ATOM 821 N ILE A 55 -1.735 0.007 2.457 1.00 0.00 N ATOM 822 CA ILE A 55 -0.814 0.675 3.369 1.00 0.00 C ATOM 823 C ILE A 55 0.051 1.690 2.630 1.00 0.00 C ATOM 824 O ILE A 55 0.044 1.750 1.400 1.00 0.00 O ATOM 825 CB ILE A 55 0.100 -0.336 4.086 1.00 0.00 C ATOM 826 CG1 ILE A 55 1.138 -0.899 3.112 1.00 0.00 C ATOM 827 CG2 ILE A 55 -0.727 -1.459 4.695 1.00 0.00 C ATOM 828 CD1 ILE A 55 2.246 -1.673 3.791 1.00 0.00 C ATOM 0 H ILE A 55 -1.333 -0.231 1.550 1.00 0.00 H new ATOM 0 HA ILE A 55 -1.423 1.192 4.111 1.00 0.00 H new ATOM 0 HB ILE A 55 0.626 0.179 4.890 1.00 0.00 H new ATOM 0 HG12 ILE A 55 0.637 -1.550 2.396 1.00 0.00 H new ATOM 0 HG13 ILE A 55 1.575 -0.077 2.544 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -0.067 -2.165 5.198 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -1.430 -1.043 5.416 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -1.277 -1.974 3.907 1.00 0.00 H new ATOM 0 HD11 ILE A 55 2.945 -2.042 3.040 1.00 0.00 H new ATOM 0 HD12 ILE A 55 2.773 -1.020 4.487 1.00 0.00 H new ATOM 0 HD13 ILE A 55 1.820 -2.515 4.336 1.00 0.00 H new ATOM 840 N HIS A 56 0.797 2.488 3.388 1.00 0.00 N ATOM 841 CA HIS A 56 1.670 3.499 2.805 1.00 0.00 C ATOM 842 C HIS A 56 2.980 2.878 2.330 1.00 0.00 C ATOM 843 O HIS A 56 3.505 1.955 2.953 1.00 0.00 O ATOM 844 CB HIS A 56 1.957 4.604 3.823 1.00 0.00 C ATOM 845 CG HIS A 56 0.749 5.414 4.183 1.00 0.00 C ATOM 846 ND1 HIS A 56 -0.196 4.991 5.094 1.00 0.00 N ATOM 847 CD2 HIS A 56 0.336 6.629 3.751 1.00 0.00 C ATOM 848 CE1 HIS A 56 -1.139 5.909 5.205 1.00 0.00 C ATOM 849 NE2 HIS A 56 -0.839 6.914 4.400 1.00 0.00 N ATOM 0 H HIS A 56 0.814 2.453 4.407 1.00 0.00 H new ATOM 0 HA HIS A 56 1.159 3.931 1.944 1.00 0.00 H new ATOM 0 HB2 HIS A 56 2.367 4.156 4.728 1.00 0.00 H new ATOM 0 HB3 HIS A 56 2.723 5.267 3.421 1.00 0.00 H new ATOM 0 HD2 HIS A 56 0.838 7.257 3.030 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -2.007 5.849 5.844 1.00 0.00 H new ATOM 0 HE2 HIS A 56 -1.391 7.763 4.281 1.00 0.00 H new ATOM 857 N LYS A 57 3.504 3.390 1.221 1.00 0.00 N ATOM 858 CA LYS A 57 4.753 2.886 0.661 1.00 0.00 C ATOM 859 C LYS A 57 5.826 2.770 1.740 1.00 0.00 C ATOM 860 O LYS A 57 6.750 1.966 1.627 1.00 0.00 O ATOM 861 CB LYS A 57 5.240 3.806 -0.461 1.00 0.00 C ATOM 862 CG LYS A 57 6.209 3.135 -1.419 1.00 0.00 C ATOM 863 CD LYS A 57 7.068 4.155 -2.148 1.00 0.00 C ATOM 864 CE LYS A 57 7.693 3.564 -3.403 1.00 0.00 C ATOM 865 NZ LYS A 57 6.684 3.348 -4.476 1.00 0.00 N ATOM 0 H LYS A 57 3.083 4.154 0.692 1.00 0.00 H new ATOM 0 HA LYS A 57 4.565 1.893 0.253 1.00 0.00 H new ATOM 0 HB2 LYS A 57 4.379 4.168 -1.023 1.00 0.00 H new ATOM 0 HB3 LYS A 57 5.723 4.678 -0.021 1.00 0.00 H new ATOM 0 HG2 LYS A 57 6.849 2.446 -0.868 1.00 0.00 H new ATOM 0 HG3 LYS A 57 5.653 2.541 -2.144 1.00 0.00 H new ATOM 0 HD2 LYS A 57 6.460 5.019 -2.416 1.00 0.00 H new ATOM 0 HD3 LYS A 57 7.854 4.512 -1.483 1.00 0.00 H new ATOM 0 HE2 LYS A 57 8.474 4.231 -3.768 1.00 0.00 H new ATOM 0 HE3 LYS A 57 8.172 2.616 -3.158 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 7.124 3.510 -5.404 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 6.329 2.372 -4.427 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 5.893 4.011 -4.348 1.00 0.00 H new ATOM 879 N LYS A 58 5.695 3.579 2.786 1.00 0.00 N ATOM 880 CA LYS A 58 6.651 3.566 3.887 1.00 0.00 C ATOM 881 C LYS A 58 6.201 2.610 4.987 1.00 0.00 C ATOM 882 O LYS A 58 7.023 2.054 5.715 1.00 0.00 O ATOM 883 CB LYS A 58 6.820 4.975 4.459 1.00 0.00 C ATOM 884 CG LYS A 58 5.603 5.473 5.220 1.00 0.00 C ATOM 885 CD LYS A 58 5.888 6.788 5.926 1.00 0.00 C ATOM 886 CE LYS A 58 5.534 7.979 5.048 1.00 0.00 C ATOM 887 NZ LYS A 58 6.696 8.432 4.234 1.00 0.00 N ATOM 0 H LYS A 58 4.936 4.252 2.894 1.00 0.00 H new ATOM 0 HA LYS A 58 7.609 3.220 3.499 1.00 0.00 H new ATOM 0 HB2 LYS A 58 7.684 4.987 5.124 1.00 0.00 H new ATOM 0 HB3 LYS A 58 7.036 5.666 3.644 1.00 0.00 H new ATOM 0 HG2 LYS A 58 4.769 5.602 4.530 1.00 0.00 H new ATOM 0 HG3 LYS A 58 5.298 4.725 5.952 1.00 0.00 H new ATOM 0 HD2 LYS A 58 5.317 6.836 6.853 1.00 0.00 H new ATOM 0 HD3 LYS A 58 6.942 6.835 6.198 1.00 0.00 H new ATOM 0 HE2 LYS A 58 4.710 7.711 4.387 1.00 0.00 H new ATOM 0 HE3 LYS A 58 5.186 8.801 5.674 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 6.890 9.434 4.433 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 7.532 7.863 4.476 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 6.479 8.315 3.224 1.00 0.00 H new ATOM 901 N CYS A 59 4.890 2.422 5.102 1.00 0.00 N ATOM 902 CA CYS A 59 4.330 1.533 6.112 1.00 0.00 C ATOM 903 C CYS A 59 4.676 0.078 5.807 1.00 0.00 C ATOM 904 O CYS A 59 4.474 -0.806 6.641 1.00 0.00 O ATOM 905 CB CYS A 59 2.812 1.702 6.185 1.00 0.00 C ATOM 906 SG CYS A 59 2.271 3.138 7.170 1.00 0.00 S ATOM 0 H CYS A 59 4.196 2.874 4.507 1.00 0.00 H new ATOM 0 HA CYS A 59 4.765 1.798 7.075 1.00 0.00 H new ATOM 0 HB2 CYS A 59 2.419 1.800 5.173 1.00 0.00 H new ATOM 0 HB3 CYS A 59 2.376 0.798 6.610 1.00 0.00 H new ATOM 0 HG CYS A 59 1.328 3.769 6.536 1.00 0.00 H new ATOM 911 N ILE A 60 5.197 -0.162 4.609 1.00 0.00 N ATOM 912 CA ILE A 60 5.571 -1.509 4.195 1.00 0.00 C ATOM 913 C ILE A 60 6.688 -2.063 5.074 1.00 0.00 C ATOM 914 O ILE A 60 6.680 -3.239 5.438 1.00 0.00 O ATOM 915 CB ILE A 60 6.027 -1.540 2.724 1.00 0.00 C ATOM 916 CG1 ILE A 60 5.762 -2.918 2.115 1.00 0.00 C ATOM 917 CG2 ILE A 60 7.502 -1.181 2.619 1.00 0.00 C ATOM 918 CD1 ILE A 60 5.975 -2.968 0.618 1.00 0.00 C ATOM 0 H ILE A 60 5.370 0.558 3.908 1.00 0.00 H new ATOM 0 HA ILE A 60 4.683 -2.131 4.304 1.00 0.00 H new ATOM 0 HB ILE A 60 5.454 -0.801 2.165 1.00 0.00 H new ATOM 0 HG12 ILE A 60 6.416 -3.649 2.591 1.00 0.00 H new ATOM 0 HG13 ILE A 60 4.737 -3.214 2.338 1.00 0.00 H new ATOM 0 HG21 ILE A 60 7.809 -1.207 1.574 1.00 0.00 H new ATOM 0 HG22 ILE A 60 7.662 -0.180 3.019 1.00 0.00 H new ATOM 0 HG23 ILE A 60 8.093 -1.898 3.189 1.00 0.00 H new ATOM 0 HD11 ILE A 60 5.769 -3.975 0.255 1.00 0.00 H new ATOM 0 HD12 ILE A 60 5.302 -2.262 0.131 1.00 0.00 H new ATOM 0 HD13 ILE A 60 7.007 -2.703 0.388 1.00 0.00 H new ATOM 930 N ASP A 61 7.647 -1.208 5.411 1.00 0.00 N ATOM 931 CA ASP A 61 8.770 -1.610 6.250 1.00 0.00 C ATOM 932 C ASP A 61 8.400 -1.534 7.728 1.00 0.00 C ATOM 933 O ASP A 61 9.240 -1.750 8.601 1.00 0.00 O ATOM 934 CB ASP A 61 9.986 -0.727 5.969 1.00 0.00 C ATOM 935 CG ASP A 61 10.401 -0.757 4.511 1.00 0.00 C ATOM 936 OD1 ASP A 61 11.046 -1.743 4.098 1.00 0.00 O ATOM 937 OD2 ASP A 61 10.078 0.205 3.783 1.00 0.00 O ATOM 0 H ASP A 61 7.669 -0.232 5.116 1.00 0.00 H new ATOM 0 HA ASP A 61 9.019 -2.644 6.010 1.00 0.00 H new ATOM 0 HB2 ASP A 61 9.760 0.299 6.258 1.00 0.00 H new ATOM 0 HB3 ASP A 61 10.821 -1.056 6.588 1.00 0.00 H new ATOM 942 N LYS A 62 7.136 -1.224 8.000 1.00 0.00 N ATOM 943 CA LYS A 62 6.654 -1.118 9.372 1.00 0.00 C ATOM 944 C LYS A 62 5.767 -2.306 9.729 1.00 0.00 C ATOM 945 O LYS A 62 5.529 -2.585 10.905 1.00 0.00 O ATOM 946 CB LYS A 62 5.877 0.187 9.562 1.00 0.00 C ATOM 947 CG LYS A 62 6.732 1.431 9.398 1.00 0.00 C ATOM 948 CD LYS A 62 7.543 1.722 10.649 1.00 0.00 C ATOM 949 CE LYS A 62 7.816 3.210 10.805 1.00 0.00 C ATOM 950 NZ LYS A 62 8.438 3.526 12.119 1.00 0.00 N ATOM 0 H LYS A 62 6.428 -1.042 7.289 1.00 0.00 H new ATOM 0 HA LYS A 62 7.518 -1.119 10.036 1.00 0.00 H new ATOM 0 HB2 LYS A 62 5.059 0.221 8.843 1.00 0.00 H new ATOM 0 HB3 LYS A 62 5.429 0.192 10.556 1.00 0.00 H new ATOM 0 HG2 LYS A 62 7.404 1.302 8.550 1.00 0.00 H new ATOM 0 HG3 LYS A 62 6.093 2.285 9.171 1.00 0.00 H new ATOM 0 HD2 LYS A 62 7.007 1.356 11.524 1.00 0.00 H new ATOM 0 HD3 LYS A 62 8.488 1.181 10.605 1.00 0.00 H new ATOM 0 HE2 LYS A 62 8.474 3.544 10.003 1.00 0.00 H new ATOM 0 HE3 LYS A 62 6.882 3.763 10.703 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 8.608 4.550 12.185 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 7.800 3.230 12.885 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 9.342 3.019 12.206 1.00 0.00 H new ATOM 964 N ILE A 63 5.279 -3.003 8.708 1.00 0.00 N ATOM 965 CA ILE A 63 4.420 -4.162 8.916 1.00 0.00 C ATOM 966 C ILE A 63 5.092 -5.189 9.822 1.00 0.00 C ATOM 967 O ILE A 63 6.310 -5.364 9.782 1.00 0.00 O ATOM 968 CB ILE A 63 4.052 -4.837 7.581 1.00 0.00 C ATOM 969 CG1 ILE A 63 3.112 -3.938 6.774 1.00 0.00 C ATOM 970 CG2 ILE A 63 3.410 -6.193 7.832 1.00 0.00 C ATOM 971 CD1 ILE A 63 2.959 -4.366 5.331 1.00 0.00 C ATOM 0 H ILE A 63 5.464 -2.785 7.729 1.00 0.00 H new ATOM 0 HA ILE A 63 3.510 -3.798 9.394 1.00 0.00 H new ATOM 0 HB ILE A 63 4.964 -4.990 7.004 1.00 0.00 H new ATOM 0 HG12 ILE A 63 2.131 -3.932 7.249 1.00 0.00 H new ATOM 0 HG13 ILE A 63 3.486 -2.915 6.803 1.00 0.00 H new ATOM 0 HG21 ILE A 63 3.156 -6.657 6.879 1.00 0.00 H new ATOM 0 HG22 ILE A 63 4.109 -6.832 8.372 1.00 0.00 H new ATOM 0 HG23 ILE A 63 2.505 -6.063 8.425 1.00 0.00 H new ATOM 0 HD11 ILE A 63 2.279 -3.684 4.819 1.00 0.00 H new ATOM 0 HD12 ILE A 63 3.932 -4.345 4.840 1.00 0.00 H new ATOM 0 HD13 ILE A 63 2.555 -5.378 5.292 1.00 0.00 H new