USER MOD reduce.3.24.130724 H: found=0, std=0, add=317, rem=0, adj=11 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 18 HIS : no HD1:sc= -0.35 K(o=1,f=-0.38) USER MOD Set 1.2: A 48 CYS SG : rot 152:sc= 0.415 USER MOD Set 1.3: A 51 CYS SG : rot -54:sc= 0.943 USER MOD Set 2.1: A 31 CYS SG : rot 148:sc= -0.417 USER MOD Set 2.2: A 34 CYS SG : rot -43:sc= -0.602 USER MOD Set 2.3: A 56 HIS : no HD1:sc= -1.12 K(o=-2.5,f=-4.8) USER MOD Set 2.4: A 58 LYS NZ :NH3+ 153:sc= -0.0133 (180deg=-0.634) USER MOD Set 2.5: A 59 CYS SG : rot 134:sc= -0.34 USER MOD Single : A 13 HIS : no HD1:sc= -3.09! K(o=-3.1!,f=-1) 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 X(o=0,f=0) 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+ -124:sc= 0 (180deg=-0.123) USER MOD Single : A 46 TYR OH : rot 180:sc= -0.19 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=-0.19) USER MOD Single : A 52 ASN : amide:sc= -0.854 K(o=-0.85,f=-1.7!) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 137 N ILE A 12 4.985 -7.832 -7.899 1.00 0.00 N ATOM 138 CA ILE A 12 4.432 -8.170 -6.593 1.00 0.00 C ATOM 139 C ILE A 12 5.520 -8.185 -5.524 1.00 0.00 C ATOM 140 O ILE A 12 6.595 -8.749 -5.725 1.00 0.00 O ATOM 141 CB ILE A 12 3.731 -9.541 -6.616 1.00 0.00 C ATOM 142 CG1 ILE A 12 2.690 -9.587 -7.736 1.00 0.00 C ATOM 143 CG2 ILE A 12 3.082 -9.826 -5.270 1.00 0.00 C ATOM 144 CD1 ILE A 12 2.073 -10.955 -7.932 1.00 0.00 C ATOM 0 HA ILE A 12 3.698 -7.401 -6.351 1.00 0.00 H new ATOM 0 HB ILE A 12 4.478 -10.312 -6.808 1.00 0.00 H new ATOM 0 HG12 ILE A 12 1.900 -8.869 -7.516 1.00 0.00 H new ATOM 0 HG13 ILE A 12 3.157 -9.271 -8.669 1.00 0.00 H new ATOM 0 HG21 ILE A 12 2.591 -10.798 -5.302 1.00 0.00 H new ATOM 0 HG22 ILE A 12 3.845 -9.830 -4.492 1.00 0.00 H new ATOM 0 HG23 ILE A 12 2.345 -9.054 -5.051 1.00 0.00 H new ATOM 0 HD11 ILE A 12 1.344 -10.913 -8.742 1.00 0.00 H new ATOM 0 HD12 ILE A 12 2.853 -11.674 -8.183 1.00 0.00 H new ATOM 0 HD13 ILE A 12 1.576 -11.265 -7.013 1.00 0.00 H new ATOM 156 N HIS A 13 5.231 -7.562 -4.385 1.00 0.00 N ATOM 157 CA HIS A 13 6.183 -7.506 -3.282 1.00 0.00 C ATOM 158 C HIS A 13 5.906 -8.613 -2.268 1.00 0.00 C ATOM 159 O HIS A 13 4.964 -8.524 -1.479 1.00 0.00 O ATOM 160 CB HIS A 13 6.119 -6.142 -2.594 1.00 0.00 C ATOM 161 CG HIS A 13 6.113 -4.989 -3.550 1.00 0.00 C ATOM 162 ND1 HIS A 13 6.917 -3.880 -3.396 1.00 0.00 N ATOM 163 CD2 HIS A 13 5.396 -4.778 -4.679 1.00 0.00 C ATOM 164 CE1 HIS A 13 6.693 -3.036 -4.388 1.00 0.00 C ATOM 165 NE2 HIS A 13 5.775 -3.557 -5.180 1.00 0.00 N ATOM 0 H HIS A 13 4.346 -7.089 -4.203 1.00 0.00 H new ATOM 0 HA HIS A 13 7.183 -7.653 -3.690 1.00 0.00 H new ATOM 0 HB2 HIS A 13 5.221 -6.097 -1.978 1.00 0.00 H new ATOM 0 HB3 HIS A 13 6.972 -6.042 -1.923 1.00 0.00 H new ATOM 0 HD2 HIS A 13 4.662 -5.446 -5.106 1.00 0.00 H new ATOM 0 HE1 HIS A 13 7.179 -2.082 -4.527 1.00 0.00 H new ATOM 0 HE2 HIS A 13 5.407 -3.123 -6.027 1.00 0.00 H new ATOM 173 N TYR A 14 6.730 -9.654 -2.297 1.00 0.00 N ATOM 174 CA TYR A 14 6.573 -10.779 -1.383 1.00 0.00 C ATOM 175 C TYR A 14 7.095 -10.430 0.007 1.00 0.00 C ATOM 176 O TYR A 14 7.921 -11.148 0.571 1.00 0.00 O ATOM 177 CB TYR A 14 7.308 -12.007 -1.922 1.00 0.00 C ATOM 178 CG TYR A 14 6.889 -12.399 -3.321 1.00 0.00 C ATOM 179 CD1 TYR A 14 5.547 -12.529 -3.656 1.00 0.00 C ATOM 180 CD2 TYR A 14 7.836 -12.636 -4.310 1.00 0.00 C ATOM 181 CE1 TYR A 14 5.160 -12.886 -4.932 1.00 0.00 C ATOM 182 CE2 TYR A 14 7.458 -12.993 -5.590 1.00 0.00 C ATOM 183 CZ TYR A 14 6.119 -13.117 -5.896 1.00 0.00 C ATOM 184 OH TYR A 14 5.738 -13.472 -7.169 1.00 0.00 O ATOM 0 H TYR A 14 7.514 -9.742 -2.944 1.00 0.00 H new ATOM 0 HA TYR A 14 5.509 -11.005 -1.305 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.380 -11.810 -1.915 1.00 0.00 H new ATOM 0 HB3 TYR A 14 7.134 -12.848 -1.251 1.00 0.00 H new ATOM 0 HD1 TYR A 14 4.793 -12.347 -2.904 1.00 0.00 H new ATOM 0 HD2 TYR A 14 8.885 -12.539 -4.074 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.112 -12.984 -5.174 1.00 0.00 H new ATOM 0 HE2 TYR A 14 8.207 -13.174 -6.347 1.00 0.00 H new ATOM 0 HH TYR A 14 6.535 -13.597 -7.726 1.00 0.00 H new ATOM 194 N ILE A 15 6.605 -9.321 0.554 1.00 0.00 N ATOM 195 CA ILE A 15 7.020 -8.877 1.878 1.00 0.00 C ATOM 196 C ILE A 15 6.153 -9.504 2.966 1.00 0.00 C ATOM 197 O ILE A 15 4.956 -9.717 2.775 1.00 0.00 O ATOM 198 CB ILE A 15 6.953 -7.343 2.005 1.00 0.00 C ATOM 199 CG1 ILE A 15 8.269 -6.713 1.544 1.00 0.00 C ATOM 200 CG2 ILE A 15 6.640 -6.943 3.439 1.00 0.00 C ATOM 201 CD1 ILE A 15 8.266 -6.302 0.089 1.00 0.00 C ATOM 0 H ILE A 15 5.921 -8.715 0.100 1.00 0.00 H new ATOM 0 HA ILE A 15 8.053 -9.200 2.009 1.00 0.00 H new ATOM 0 HB ILE A 15 6.152 -6.975 1.364 1.00 0.00 H new ATOM 0 HG12 ILE A 15 8.479 -5.838 2.160 1.00 0.00 H new ATOM 0 HG13 ILE A 15 9.080 -7.422 1.711 1.00 0.00 H new ATOM 0 HG21 ILE A 15 6.596 -5.856 3.512 1.00 0.00 H new ATOM 0 HG22 ILE A 15 5.679 -7.366 3.733 1.00 0.00 H new ATOM 0 HG23 ILE A 15 7.420 -7.320 4.100 1.00 0.00 H new ATOM 0 HD11 ILE A 15 9.230 -5.863 -0.167 1.00 0.00 H new ATOM 0 HD12 ILE A 15 8.088 -7.177 -0.536 1.00 0.00 H new ATOM 0 HD13 ILE A 15 7.478 -5.569 -0.080 1.00 0.00 H new ATOM 213 N LYS A 16 6.766 -9.796 4.108 1.00 0.00 N ATOM 214 CA LYS A 16 6.051 -10.395 5.229 1.00 0.00 C ATOM 215 C LYS A 16 5.063 -11.450 4.742 1.00 0.00 C ATOM 216 O LYS A 16 3.996 -11.632 5.326 1.00 0.00 O ATOM 217 CB LYS A 16 5.311 -9.317 6.024 1.00 0.00 C ATOM 218 CG LYS A 16 6.234 -8.313 6.691 1.00 0.00 C ATOM 219 CD LYS A 16 7.035 -8.950 7.813 1.00 0.00 C ATOM 220 CE LYS A 16 8.115 -8.013 8.331 1.00 0.00 C ATOM 221 NZ LYS A 16 8.965 -8.663 9.367 1.00 0.00 N ATOM 0 H LYS A 16 7.757 -9.628 4.282 1.00 0.00 H new ATOM 0 HA LYS A 16 6.782 -10.878 5.877 1.00 0.00 H new ATOM 0 HB2 LYS A 16 4.632 -8.786 5.356 1.00 0.00 H new ATOM 0 HB3 LYS A 16 4.697 -9.797 6.787 1.00 0.00 H new ATOM 0 HG2 LYS A 16 6.915 -7.895 5.949 1.00 0.00 H new ATOM 0 HG3 LYS A 16 5.646 -7.485 7.087 1.00 0.00 H new ATOM 0 HD2 LYS A 16 6.366 -9.222 8.630 1.00 0.00 H new ATOM 0 HD3 LYS A 16 7.493 -9.872 7.456 1.00 0.00 H new ATOM 0 HE2 LYS A 16 8.741 -7.686 7.501 1.00 0.00 H new ATOM 0 HE3 LYS A 16 7.651 -7.120 8.750 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 9.688 -7.991 9.694 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 8.372 -8.952 10.171 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 9.429 -9.500 8.960 1.00 0.00 H new ATOM 235 N ASN A 17 5.427 -12.145 3.669 1.00 0.00 N ATOM 236 CA ASN A 17 4.573 -13.183 3.105 1.00 0.00 C ATOM 237 C ASN A 17 3.273 -12.588 2.571 1.00 0.00 C ATOM 238 O ASN A 17 2.197 -13.157 2.752 1.00 0.00 O ATOM 239 CB ASN A 17 4.265 -14.248 4.159 1.00 0.00 C ATOM 240 CG ASN A 17 5.264 -15.389 4.138 1.00 0.00 C ATOM 241 OD1 ASN A 17 6.470 -15.175 4.255 1.00 0.00 O ATOM 242 ND2 ASN A 17 4.764 -16.610 3.987 1.00 0.00 N ATOM 0 H ASN A 17 6.308 -12.008 3.173 1.00 0.00 H new ATOM 0 HA ASN A 17 5.107 -13.647 2.275 1.00 0.00 H new ATOM 0 HB2 ASN A 17 4.264 -13.788 5.147 1.00 0.00 H new ATOM 0 HB3 ASN A 17 3.263 -14.643 3.990 1.00 0.00 H new ATOM 0 HD21 ASN A 17 5.387 -17.417 3.964 1.00 0.00 H new ATOM 0 HD22 ASN A 17 3.757 -16.741 3.894 1.00 0.00 H new ATOM 249 N HIS A 18 3.382 -11.439 1.912 1.00 0.00 N ATOM 250 CA HIS A 18 2.215 -10.766 1.351 1.00 0.00 C ATOM 251 C HIS A 18 2.346 -10.624 -0.162 1.00 0.00 C ATOM 252 O HIS A 18 3.312 -11.099 -0.758 1.00 0.00 O ATOM 253 CB HIS A 18 2.038 -9.389 1.990 1.00 0.00 C ATOM 254 CG HIS A 18 1.299 -9.424 3.293 1.00 0.00 C ATOM 255 ND1 HIS A 18 -0.057 -9.195 3.395 1.00 0.00 N ATOM 256 CD2 HIS A 18 1.734 -9.666 4.552 1.00 0.00 C ATOM 257 CE1 HIS A 18 -0.423 -9.292 4.661 1.00 0.00 C ATOM 258 NE2 HIS A 18 0.645 -9.577 5.384 1.00 0.00 N ATOM 0 H HIS A 18 4.265 -10.955 1.753 1.00 0.00 H new ATOM 0 HA HIS A 18 1.337 -11.374 1.567 1.00 0.00 H new ATOM 0 HB2 HIS A 18 3.020 -8.943 2.150 1.00 0.00 H new ATOM 0 HB3 HIS A 18 1.503 -8.741 1.296 1.00 0.00 H new ATOM 0 HD2 HIS A 18 2.749 -9.888 4.847 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -1.426 -9.161 5.040 1.00 0.00 H new ATOM 0 HE2 HIS A 18 0.659 -9.709 6.395 1.00 0.00 H new ATOM 266 N GLU A 19 1.366 -9.969 -0.777 1.00 0.00 N ATOM 267 CA GLU A 19 1.371 -9.766 -2.222 1.00 0.00 C ATOM 268 C GLU A 19 1.130 -8.300 -2.567 1.00 0.00 C ATOM 269 O GLU A 19 0.546 -7.983 -3.603 1.00 0.00 O ATOM 270 CB GLU A 19 0.305 -10.641 -2.885 1.00 0.00 C ATOM 271 CG GLU A 19 0.655 -12.119 -2.903 1.00 0.00 C ATOM 272 CD GLU A 19 0.957 -12.664 -1.519 1.00 0.00 C ATOM 273 OE1 GLU A 19 0.192 -12.357 -0.581 1.00 0.00 O ATOM 274 OE2 GLU A 19 1.957 -13.398 -1.377 1.00 0.00 O ATOM 0 H GLU A 19 0.559 -9.570 -0.298 1.00 0.00 H new ATOM 0 HA GLU A 19 2.352 -10.052 -2.600 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.641 -10.507 -2.360 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.153 -10.300 -3.909 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -0.173 -12.679 -3.337 1.00 0.00 H new ATOM 0 HG3 GLU A 19 1.520 -12.276 -3.548 1.00 0.00 H new ATOM 281 N PHE A 20 1.584 -7.410 -1.690 1.00 0.00 N ATOM 282 CA PHE A 20 1.416 -5.976 -1.900 1.00 0.00 C ATOM 283 C PHE A 20 1.767 -5.592 -3.335 1.00 0.00 C ATOM 284 O PHE A 20 2.934 -5.618 -3.727 1.00 0.00 O ATOM 285 CB PHE A 20 2.290 -5.191 -0.921 1.00 0.00 C ATOM 286 CG PHE A 20 1.943 -5.431 0.519 1.00 0.00 C ATOM 287 CD1 PHE A 20 0.679 -5.126 1.001 1.00 0.00 C ATOM 288 CD2 PHE A 20 2.878 -5.963 1.393 1.00 0.00 C ATOM 289 CE1 PHE A 20 0.357 -5.346 2.328 1.00 0.00 C ATOM 290 CE2 PHE A 20 2.561 -6.185 2.719 1.00 0.00 C ATOM 291 CZ PHE A 20 1.298 -5.877 3.187 1.00 0.00 C ATOM 0 H PHE A 20 2.071 -7.656 -0.828 1.00 0.00 H new ATOM 0 HA PHE A 20 0.370 -5.727 -1.722 1.00 0.00 H new ATOM 0 HB2 PHE A 20 3.334 -5.458 -1.084 1.00 0.00 H new ATOM 0 HB3 PHE A 20 2.196 -4.127 -1.136 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -0.062 -4.712 0.333 1.00 0.00 H new ATOM 0 HD2 PHE A 20 3.867 -6.207 1.033 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.630 -5.102 2.692 1.00 0.00 H new ATOM 0 HE2 PHE A 20 3.300 -6.599 3.389 1.00 0.00 H new ATOM 0 HZ PHE A 20 1.047 -6.051 4.223 1.00 0.00 H new ATOM 301 N ILE A 21 0.749 -5.238 -4.112 1.00 0.00 N ATOM 302 CA ILE A 21 0.949 -4.848 -5.502 1.00 0.00 C ATOM 303 C ILE A 21 0.754 -3.348 -5.686 1.00 0.00 C ATOM 304 O ILE A 21 -0.283 -2.796 -5.315 1.00 0.00 O ATOM 305 CB ILE A 21 -0.013 -5.599 -6.441 1.00 0.00 C ATOM 306 CG1 ILE A 21 0.484 -7.026 -6.681 1.00 0.00 C ATOM 307 CG2 ILE A 21 -0.155 -4.853 -7.759 1.00 0.00 C ATOM 308 CD1 ILE A 21 -0.319 -7.779 -7.719 1.00 0.00 C ATOM 0 H ILE A 21 -0.223 -5.213 -3.802 1.00 0.00 H new ATOM 0 HA ILE A 21 1.975 -5.112 -5.759 1.00 0.00 H new ATOM 0 HB ILE A 21 -0.993 -5.651 -5.967 1.00 0.00 H new ATOM 0 HG12 ILE A 21 1.527 -6.991 -6.996 1.00 0.00 H new ATOM 0 HG13 ILE A 21 0.453 -7.576 -5.740 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -0.838 -5.396 -8.413 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -0.549 -3.854 -7.571 1.00 0.00 H new ATOM 0 HG23 ILE A 21 0.820 -4.774 -8.239 1.00 0.00 H new ATOM 0 HD11 ILE A 21 0.090 -8.783 -7.837 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.358 -7.846 -7.397 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.268 -7.252 -8.672 1.00 0.00 H new ATOM 320 N ALA A 22 1.757 -2.692 -6.261 1.00 0.00 N ATOM 321 CA ALA A 22 1.693 -1.255 -6.498 1.00 0.00 C ATOM 322 C ALA A 22 0.347 -0.855 -7.093 1.00 0.00 C ATOM 323 O ALA A 22 -0.052 -1.353 -8.146 1.00 0.00 O ATOM 324 CB ALA A 22 2.827 -0.821 -7.415 1.00 0.00 C ATOM 0 H ALA A 22 2.623 -3.133 -6.571 1.00 0.00 H new ATOM 0 HA ALA A 22 1.801 -0.749 -5.539 1.00 0.00 H new ATOM 0 HB1 ALA A 22 2.767 0.254 -7.584 1.00 0.00 H new ATOM 0 HB2 ALA A 22 3.783 -1.063 -6.951 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.744 -1.343 -8.368 1.00 0.00 H new ATOM 330 N THR A 23 -0.352 0.047 -6.411 1.00 0.00 N ATOM 331 CA THR A 23 -1.654 0.513 -6.870 1.00 0.00 C ATOM 332 C THR A 23 -1.883 1.970 -6.488 1.00 0.00 C ATOM 333 O THR A 23 -1.481 2.411 -5.411 1.00 0.00 O ATOM 334 CB THR A 23 -2.795 -0.345 -6.288 1.00 0.00 C ATOM 335 OG1 THR A 23 -3.992 -0.147 -7.048 1.00 0.00 O ATOM 336 CG2 THR A 23 -3.047 0.009 -4.831 1.00 0.00 C ATOM 0 H THR A 23 -0.037 0.470 -5.538 1.00 0.00 H new ATOM 0 HA THR A 23 -1.658 0.421 -7.956 1.00 0.00 H new ATOM 0 HB THR A 23 -2.499 -1.393 -6.344 1.00 0.00 H new ATOM 0 HG1 THR A 23 -4.712 -0.696 -6.674 1.00 0.00 H new ATOM 0 HG21 THR A 23 -3.856 -0.609 -4.441 1.00 0.00 H new ATOM 0 HG22 THR A 23 -2.142 -0.170 -4.251 1.00 0.00 H new ATOM 0 HG23 THR A 23 -3.324 1.060 -4.755 1.00 0.00 H new ATOM 344 N PHE A 24 -2.534 2.714 -7.375 1.00 0.00 N ATOM 345 CA PHE A 24 -2.817 4.124 -7.130 1.00 0.00 C ATOM 346 C PHE A 24 -4.229 4.308 -6.583 1.00 0.00 C ATOM 347 O PHE A 24 -5.214 4.028 -7.266 1.00 0.00 O ATOM 348 CB PHE A 24 -2.649 4.931 -8.419 1.00 0.00 C ATOM 349 CG PHE A 24 -3.199 6.326 -8.329 1.00 0.00 C ATOM 350 CD1 PHE A 24 -2.459 7.339 -7.740 1.00 0.00 C ATOM 351 CD2 PHE A 24 -4.455 6.624 -8.832 1.00 0.00 C ATOM 352 CE1 PHE A 24 -2.962 8.625 -7.656 1.00 0.00 C ATOM 353 CE2 PHE A 24 -4.963 7.907 -8.750 1.00 0.00 C ATOM 354 CZ PHE A 24 -4.216 8.908 -8.161 1.00 0.00 C ATOM 0 H PHE A 24 -2.876 2.365 -8.270 1.00 0.00 H new ATOM 0 HA PHE A 24 -2.108 4.487 -6.386 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -1.590 4.982 -8.671 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -3.145 4.405 -9.235 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -1.479 7.122 -7.342 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -5.044 5.845 -9.293 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -2.375 9.406 -7.196 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -5.943 8.126 -9.146 1.00 0.00 H new ATOM 0 HZ PHE A 24 -4.612 9.911 -8.095 1.00 0.00 H new ATOM 436 N PHE A 30 -7.944 3.933 3.659 1.00 0.00 N ATOM 437 CA PHE A 30 -7.432 3.768 5.014 1.00 0.00 C ATOM 438 C PHE A 30 -6.225 2.834 5.029 1.00 0.00 C ATOM 439 O PHE A 30 -6.015 2.057 4.097 1.00 0.00 O ATOM 440 CB PHE A 30 -8.526 3.221 5.933 1.00 0.00 C ATOM 441 CG PHE A 30 -8.386 3.663 7.361 1.00 0.00 C ATOM 442 CD1 PHE A 30 -8.573 4.990 7.711 1.00 0.00 C ATOM 443 CD2 PHE A 30 -8.068 2.750 8.354 1.00 0.00 C ATOM 444 CE1 PHE A 30 -8.443 5.399 9.025 1.00 0.00 C ATOM 445 CE2 PHE A 30 -7.938 3.154 9.670 1.00 0.00 C ATOM 446 CZ PHE A 30 -8.127 4.480 10.006 1.00 0.00 C ATOM 0 HA PHE A 30 -7.117 4.746 5.378 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -9.498 3.539 5.556 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -8.510 2.132 5.895 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -8.823 5.713 6.949 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -7.920 1.711 8.097 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -8.589 6.437 9.284 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -7.689 2.433 10.435 1.00 0.00 H new ATOM 0 HZ PHE A 30 -8.028 4.798 11.034 1.00 0.00 H new ATOM 456 N CYS A 31 -5.434 2.918 6.093 1.00 0.00 N ATOM 457 CA CYS A 31 -4.248 2.082 6.231 1.00 0.00 C ATOM 458 C CYS A 31 -4.408 1.096 7.384 1.00 0.00 C ATOM 459 O CYS A 31 -5.262 1.273 8.252 1.00 0.00 O ATOM 460 CB CYS A 31 -3.009 2.951 6.458 1.00 0.00 C ATOM 461 SG CYS A 31 -1.476 2.006 6.733 1.00 0.00 S ATOM 0 H CYS A 31 -5.593 3.557 6.872 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.124 1.517 5.307 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -2.872 3.602 5.594 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.184 3.597 7.319 1.00 0.00 H new ATOM 0 HG CYS A 31 -0.465 2.672 6.260 1.00 0.00 H new ATOM 466 N SER A 32 -3.580 0.055 7.385 1.00 0.00 N ATOM 467 CA SER A 32 -3.632 -0.961 8.429 1.00 0.00 C ATOM 468 C SER A 32 -2.483 -0.786 9.416 1.00 0.00 C ATOM 469 O SER A 32 -2.672 -0.877 10.630 1.00 0.00 O ATOM 470 CB SER A 32 -3.579 -2.360 7.810 1.00 0.00 C ATOM 471 OG SER A 32 -3.401 -3.352 8.807 1.00 0.00 O ATOM 0 H SER A 32 -2.866 -0.106 6.675 1.00 0.00 H new ATOM 0 HA SER A 32 -4.572 -0.844 8.969 1.00 0.00 H new ATOM 0 HB2 SER A 32 -4.500 -2.553 7.261 1.00 0.00 H new ATOM 0 HB3 SER A 32 -2.762 -2.412 7.091 1.00 0.00 H new ATOM 0 HG SER A 32 -3.372 -4.237 8.387 1.00 0.00 H new ATOM 477 N VAL A 33 -1.289 -0.534 8.888 1.00 0.00 N ATOM 478 CA VAL A 33 -0.108 -0.344 9.721 1.00 0.00 C ATOM 479 C VAL A 33 -0.280 0.850 10.653 1.00 0.00 C ATOM 480 O VAL A 33 -0.408 0.691 11.866 1.00 0.00 O ATOM 481 CB VAL A 33 1.155 -0.135 8.864 1.00 0.00 C ATOM 482 CG1 VAL A 33 2.329 0.282 9.737 1.00 0.00 C ATOM 483 CG2 VAL A 33 1.483 -1.399 8.084 1.00 0.00 C ATOM 0 H VAL A 33 -1.114 -0.457 7.886 1.00 0.00 H new ATOM 0 HA VAL A 33 0.011 -1.250 10.315 1.00 0.00 H new ATOM 0 HB VAL A 33 0.961 0.666 8.150 1.00 0.00 H new ATOM 0 HG11 VAL A 33 3.212 0.425 9.115 1.00 0.00 H new ATOM 0 HG12 VAL A 33 2.090 1.215 10.247 1.00 0.00 H new ATOM 0 HG13 VAL A 33 2.527 -0.495 10.475 1.00 0.00 H new ATOM 0 HG21 VAL A 33 2.378 -1.234 7.484 1.00 0.00 H new ATOM 0 HG22 VAL A 33 1.658 -2.220 8.779 1.00 0.00 H new ATOM 0 HG23 VAL A 33 0.648 -1.650 7.429 1.00 0.00 H new ATOM 493 N CYS A 34 -0.282 2.048 10.077 1.00 0.00 N ATOM 494 CA CYS A 34 -0.437 3.271 10.855 1.00 0.00 C ATOM 495 C CYS A 34 -1.911 3.638 11.002 1.00 0.00 C ATOM 496 O CYS A 34 -2.333 4.157 12.036 1.00 0.00 O ATOM 497 CB CYS A 34 0.322 4.422 10.192 1.00 0.00 C ATOM 498 SG CYS A 34 -0.444 5.032 8.656 1.00 0.00 S ATOM 0 H CYS A 34 -0.178 2.197 9.073 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.023 3.096 11.848 1.00 0.00 H new ATOM 0 HB2 CYS A 34 0.399 5.248 10.900 1.00 0.00 H new ATOM 0 HB3 CYS A 34 1.338 4.094 9.973 1.00 0.00 H new ATOM 0 HG CYS A 34 -0.828 4.023 7.932 1.00 0.00 H new ATOM 503 N LYS A 35 -2.691 3.364 9.961 1.00 0.00 N ATOM 504 CA LYS A 35 -4.117 3.664 9.973 1.00 0.00 C ATOM 505 C LYS A 35 -4.360 5.165 9.850 1.00 0.00 C ATOM 506 O LYS A 35 -5.075 5.756 10.659 1.00 0.00 O ATOM 507 CB LYS A 35 -4.759 3.136 11.258 1.00 0.00 C ATOM 508 CG LYS A 35 -4.305 1.736 11.636 1.00 0.00 C ATOM 509 CD LYS A 35 -5.364 1.005 12.444 1.00 0.00 C ATOM 510 CE LYS A 35 -5.192 1.249 13.936 1.00 0.00 C ATOM 511 NZ LYS A 35 -5.834 2.521 14.367 1.00 0.00 N ATOM 0 H LYS A 35 -2.358 2.934 9.098 1.00 0.00 H new ATOM 0 HA LYS A 35 -4.574 3.169 9.116 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -4.527 3.817 12.076 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -5.843 3.138 11.140 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -4.080 1.169 10.733 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -3.382 1.795 12.213 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -6.355 1.336 12.132 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -5.306 -0.064 12.240 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -5.624 0.417 14.492 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -4.130 1.277 14.179 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -5.129 3.124 14.838 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -6.214 3.017 13.536 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -6.608 2.312 15.029 1.00 0.00 H new ATOM 676 N GLY A 45 0.369 4.035 -3.129 1.00 0.00 N ATOM 677 CA GLY A 45 0.978 3.264 -2.062 1.00 0.00 C ATOM 678 C GLY A 45 1.066 1.787 -2.392 1.00 0.00 C ATOM 679 O GLY A 45 1.528 1.411 -3.470 1.00 0.00 O ATOM 0 HA2 GLY A 45 1.978 3.649 -1.865 1.00 0.00 H new ATOM 0 HA3 GLY A 45 0.400 3.395 -1.147 1.00 0.00 H new ATOM 683 N TYR A 46 0.625 0.948 -1.463 1.00 0.00 N ATOM 684 CA TYR A 46 0.659 -0.497 -1.658 1.00 0.00 C ATOM 685 C TYR A 46 -0.631 -1.144 -1.166 1.00 0.00 C ATOM 686 O TYR A 46 -1.205 -0.728 -0.159 1.00 0.00 O ATOM 687 CB TYR A 46 1.858 -1.103 -0.927 1.00 0.00 C ATOM 688 CG TYR A 46 3.193 -0.634 -1.460 1.00 0.00 C ATOM 689 CD1 TYR A 46 3.451 -0.618 -2.825 1.00 0.00 C ATOM 690 CD2 TYR A 46 4.196 -0.206 -0.599 1.00 0.00 C ATOM 691 CE1 TYR A 46 4.670 -0.191 -3.317 1.00 0.00 C ATOM 692 CE2 TYR A 46 5.417 0.224 -1.082 1.00 0.00 C ATOM 693 CZ TYR A 46 5.649 0.229 -2.441 1.00 0.00 C ATOM 694 OH TYR A 46 6.864 0.657 -2.926 1.00 0.00 O ATOM 0 H TYR A 46 0.239 1.243 -0.566 1.00 0.00 H new ATOM 0 HA TYR A 46 0.757 -0.692 -2.726 1.00 0.00 H new ATOM 0 HB2 TYR A 46 1.791 -0.853 0.132 1.00 0.00 H new ATOM 0 HB3 TYR A 46 1.808 -2.189 -1.002 1.00 0.00 H new ATOM 0 HD1 TYR A 46 2.686 -0.945 -3.514 1.00 0.00 H new ATOM 0 HD2 TYR A 46 4.018 -0.209 0.466 1.00 0.00 H new ATOM 0 HE1 TYR A 46 4.855 -0.186 -4.381 1.00 0.00 H new ATOM 0 HE2 TYR A 46 6.185 0.554 -0.399 1.00 0.00 H new ATOM 0 HH TYR A 46 7.441 0.919 -2.178 1.00 0.00 H new ATOM 704 N LYS A 47 -1.083 -2.168 -1.883 1.00 0.00 N ATOM 705 CA LYS A 47 -2.304 -2.877 -1.521 1.00 0.00 C ATOM 706 C LYS A 47 -2.199 -4.358 -1.872 1.00 0.00 C ATOM 707 O LYS A 47 -1.909 -4.716 -3.014 1.00 0.00 O ATOM 708 CB LYS A 47 -3.508 -2.257 -2.233 1.00 0.00 C ATOM 709 CG LYS A 47 -4.789 -3.060 -2.075 1.00 0.00 C ATOM 710 CD LYS A 47 -6.019 -2.202 -2.316 1.00 0.00 C ATOM 711 CE LYS A 47 -7.295 -3.026 -2.244 1.00 0.00 C ATOM 712 NZ LYS A 47 -8.434 -2.344 -2.920 1.00 0.00 N ATOM 0 H LYS A 47 -0.621 -2.525 -2.719 1.00 0.00 H new ATOM 0 HA LYS A 47 -2.441 -2.787 -0.443 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -3.670 -1.251 -1.846 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -3.280 -2.157 -3.294 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -4.784 -3.895 -2.775 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -4.832 -3.485 -1.072 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -6.058 -1.403 -1.575 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -5.946 -1.726 -3.294 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -7.126 -3.998 -2.708 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -7.550 -3.211 -1.200 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -9.285 -2.937 -2.849 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -8.612 -1.428 -2.461 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -8.201 -2.190 -3.922 1.00 0.00 H new ATOM 726 N CYS A 48 -2.438 -5.214 -0.885 1.00 0.00 N ATOM 727 CA CYS A 48 -2.370 -6.656 -1.090 1.00 0.00 C ATOM 728 C CYS A 48 -3.605 -7.158 -1.832 1.00 0.00 C ATOM 729 O CYS A 48 -4.727 -7.049 -1.338 1.00 0.00 O ATOM 730 CB CYS A 48 -2.242 -7.377 0.254 1.00 0.00 C ATOM 731 SG CYS A 48 -1.810 -9.142 0.112 1.00 0.00 S ATOM 0 H CYS A 48 -2.681 -4.934 0.065 1.00 0.00 H new ATOM 0 HA CYS A 48 -1.490 -6.871 -1.696 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -1.482 -6.875 0.853 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -3.185 -7.287 0.794 1.00 0.00 H new ATOM 0 HG CYS A 48 -1.162 -9.517 1.175 1.00 0.00 H new ATOM 736 N ARG A 49 -3.390 -7.709 -3.022 1.00 0.00 N ATOM 737 CA ARG A 49 -4.485 -8.227 -3.833 1.00 0.00 C ATOM 738 C ARG A 49 -4.968 -9.573 -3.301 1.00 0.00 C ATOM 739 O ARG A 49 -5.771 -10.251 -3.939 1.00 0.00 O ATOM 740 CB ARG A 49 -4.043 -8.373 -5.291 1.00 0.00 C ATOM 741 CG ARG A 49 -2.719 -9.102 -5.456 1.00 0.00 C ATOM 742 CD ARG A 49 -2.633 -9.802 -6.804 1.00 0.00 C ATOM 743 NE ARG A 49 -3.603 -10.889 -6.918 1.00 0.00 N ATOM 744 CZ ARG A 49 -3.956 -11.440 -8.073 1.00 0.00 C ATOM 745 NH1 ARG A 49 -3.421 -11.011 -9.208 1.00 0.00 N ATOM 746 NH2 ARG A 49 -4.844 -12.426 -8.096 1.00 0.00 N ATOM 0 H ARG A 49 -2.468 -7.808 -3.446 1.00 0.00 H new ATOM 0 HA ARG A 49 -5.310 -7.517 -3.779 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -4.815 -8.909 -5.844 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -3.961 -7.382 -5.738 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -1.897 -8.392 -5.360 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -2.603 -9.834 -4.657 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -2.804 -9.078 -7.600 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -1.627 -10.197 -6.944 1.00 0.00 H new ATOM 0 HE ARG A 49 -4.032 -11.244 -6.063 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -2.736 -10.255 -9.195 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -3.695 -11.437 -10.094 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -5.256 -12.761 -7.225 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -5.114 -12.848 -8.984 1.00 0.00 H new ATOM 760 N GLN A 50 -4.469 -9.952 -2.128 1.00 0.00 N ATOM 761 CA GLN A 50 -4.849 -11.217 -1.511 1.00 0.00 C ATOM 762 C GLN A 50 -5.766 -10.985 -0.314 1.00 0.00 C ATOM 763 O GLN A 50 -6.881 -11.504 -0.264 1.00 0.00 O ATOM 764 CB GLN A 50 -3.604 -11.989 -1.071 1.00 0.00 C ATOM 765 CG GLN A 50 -2.634 -12.276 -2.206 1.00 0.00 C ATOM 766 CD GLN A 50 -2.957 -13.565 -2.937 1.00 0.00 C ATOM 767 OE1 GLN A 50 -3.081 -14.625 -2.324 1.00 0.00 O ATOM 768 NE2 GLN A 50 -3.095 -13.480 -4.255 1.00 0.00 N ATOM 0 H GLN A 50 -3.802 -9.402 -1.587 1.00 0.00 H new ATOM 0 HA GLN A 50 -5.390 -11.805 -2.252 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -3.088 -11.420 -0.298 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -3.912 -12.932 -0.620 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -2.653 -11.447 -2.913 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -1.621 -12.332 -1.808 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -2.984 -12.580 -4.722 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -3.312 -14.314 -4.800 1.00 0.00 H new ATOM 777 N CYS A 51 -5.288 -10.203 0.648 1.00 0.00 N ATOM 778 CA CYS A 51 -6.064 -9.902 1.846 1.00 0.00 C ATOM 779 C CYS A 51 -6.666 -8.502 1.766 1.00 0.00 C ATOM 780 O CYS A 51 -7.427 -8.093 2.642 1.00 0.00 O ATOM 781 CB CYS A 51 -5.185 -10.022 3.092 1.00 0.00 C ATOM 782 SG CYS A 51 -3.739 -8.912 3.092 1.00 0.00 S ATOM 0 H CYS A 51 -4.367 -9.766 0.622 1.00 0.00 H new ATOM 0 HA CYS A 51 -6.877 -10.625 1.913 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -5.791 -9.811 3.973 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -4.839 -11.052 3.182 1.00 0.00 H new ATOM 0 HG CYS A 51 -3.050 -9.097 2.006 1.00 0.00 H new ATOM 787 N ASN A 52 -6.317 -7.774 0.711 1.00 0.00 N ATOM 788 CA ASN A 52 -6.822 -6.419 0.518 1.00 0.00 C ATOM 789 C ASN A 52 -6.362 -5.500 1.645 1.00 0.00 C ATOM 790 O ASN A 52 -7.175 -4.843 2.297 1.00 0.00 O ATOM 791 CB ASN A 52 -8.350 -6.428 0.444 1.00 0.00 C ATOM 792 CG ASN A 52 -8.889 -7.661 -0.255 1.00 0.00 C ATOM 793 OD1 ASN A 52 -9.117 -8.695 0.374 1.00 0.00 O ATOM 794 ND2 ASN A 52 -9.092 -7.558 -1.563 1.00 0.00 N ATOM 0 H ASN A 52 -5.687 -8.099 -0.023 1.00 0.00 H new ATOM 0 HA ASN A 52 -6.421 -6.040 -0.422 1.00 0.00 H new ATOM 0 HB2 ASN A 52 -8.760 -6.377 1.453 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -8.691 -5.537 -0.083 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -9.451 -8.356 -2.088 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -8.889 -6.681 -2.043 1.00 0.00 H new ATOM 801 N ALA A 53 -5.052 -5.459 1.871 1.00 0.00 N ATOM 802 CA ALA A 53 -4.484 -4.620 2.918 1.00 0.00 C ATOM 803 C ALA A 53 -3.722 -3.440 2.322 1.00 0.00 C ATOM 804 O ALA A 53 -2.559 -3.568 1.943 1.00 0.00 O ATOM 805 CB ALA A 53 -3.569 -5.442 3.815 1.00 0.00 C ATOM 0 H ALA A 53 -4.365 -5.997 1.343 1.00 0.00 H new ATOM 0 HA ALA A 53 -5.304 -4.225 3.518 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -3.152 -4.802 4.593 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -4.140 -6.248 4.276 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -2.760 -5.865 3.220 1.00 0.00 H new ATOM 811 N ALA A 54 -4.387 -2.292 2.242 1.00 0.00 N ATOM 812 CA ALA A 54 -3.772 -1.090 1.695 1.00 0.00 C ATOM 813 C ALA A 54 -2.989 -0.337 2.765 1.00 0.00 C ATOM 814 O ALA A 54 -3.502 -0.073 3.852 1.00 0.00 O ATOM 815 CB ALA A 54 -4.833 -0.188 1.081 1.00 0.00 C ATOM 0 H ALA A 54 -5.352 -2.170 2.549 1.00 0.00 H new ATOM 0 HA ALA A 54 -3.072 -1.392 0.916 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -4.360 0.707 0.676 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -5.345 -0.722 0.281 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -5.555 0.098 1.846 1.00 0.00 H new ATOM 821 N ILE A 55 -1.745 0.006 2.450 1.00 0.00 N ATOM 822 CA ILE A 55 -0.892 0.730 3.384 1.00 0.00 C ATOM 823 C ILE A 55 -0.013 1.743 2.658 1.00 0.00 C ATOM 824 O ILE A 55 -0.034 1.829 1.429 1.00 0.00 O ATOM 825 CB ILE A 55 0.008 -0.231 4.185 1.00 0.00 C ATOM 826 CG1 ILE A 55 1.146 -0.751 3.305 1.00 0.00 C ATOM 827 CG2 ILE A 55 -0.812 -1.388 4.737 1.00 0.00 C ATOM 828 CD1 ILE A 55 2.195 -1.527 4.070 1.00 0.00 C ATOM 0 H ILE A 55 -1.305 -0.206 1.555 1.00 0.00 H new ATOM 0 HA ILE A 55 -1.554 1.255 4.072 1.00 0.00 H new ATOM 0 HB ILE A 55 0.442 0.315 5.023 1.00 0.00 H new ATOM 0 HG12 ILE A 55 0.729 -1.390 2.526 1.00 0.00 H new ATOM 0 HG13 ILE A 55 1.622 0.092 2.805 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -0.163 -2.058 5.300 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -1.591 -1.001 5.394 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -1.270 -1.935 3.913 1.00 0.00 H new ATOM 0 HD11 ILE A 55 2.971 -1.865 3.383 1.00 0.00 H new ATOM 0 HD12 ILE A 55 2.639 -0.886 4.831 1.00 0.00 H new ATOM 0 HD13 ILE A 55 1.732 -2.390 4.548 1.00 0.00 H new ATOM 840 N HIS A 56 0.758 2.507 3.423 1.00 0.00 N ATOM 841 CA HIS A 56 1.646 3.513 2.852 1.00 0.00 C ATOM 842 C HIS A 56 2.944 2.876 2.363 1.00 0.00 C ATOM 843 O HIS A 56 3.435 1.913 2.950 1.00 0.00 O ATOM 844 CB HIS A 56 1.954 4.597 3.885 1.00 0.00 C ATOM 845 CG HIS A 56 0.734 5.305 4.392 1.00 0.00 C ATOM 846 ND1 HIS A 56 -0.171 4.721 5.252 1.00 0.00 N ATOM 847 CD2 HIS A 56 0.274 6.555 4.155 1.00 0.00 C ATOM 848 CE1 HIS A 56 -1.137 5.581 5.522 1.00 0.00 C ATOM 849 NE2 HIS A 56 -0.889 6.702 4.870 1.00 0.00 N ATOM 0 H HIS A 56 0.786 2.449 4.441 1.00 0.00 H new ATOM 0 HA HIS A 56 1.141 3.967 2.000 1.00 0.00 H new ATOM 0 HB2 HIS A 56 2.479 4.146 4.727 1.00 0.00 H new ATOM 0 HB3 HIS A 56 2.631 5.328 3.442 1.00 0.00 H new ATOM 0 HD2 HIS A 56 0.735 7.298 3.522 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -1.985 5.398 6.166 1.00 0.00 H new ATOM 0 HE2 HIS A 56 -1.468 7.542 4.894 1.00 0.00 H new ATOM 857 N LYS A 57 3.494 3.423 1.284 1.00 0.00 N ATOM 858 CA LYS A 57 4.735 2.910 0.715 1.00 0.00 C ATOM 859 C LYS A 57 5.816 2.792 1.785 1.00 0.00 C ATOM 860 O LYS A 57 6.738 1.985 1.664 1.00 0.00 O ATOM 861 CB LYS A 57 5.219 3.824 -0.414 1.00 0.00 C ATOM 862 CG LYS A 57 6.306 3.206 -1.274 1.00 0.00 C ATOM 863 CD LYS A 57 7.167 4.269 -1.935 1.00 0.00 C ATOM 864 CE LYS A 57 8.255 4.769 -0.996 1.00 0.00 C ATOM 865 NZ LYS A 57 9.315 5.519 -1.724 1.00 0.00 N ATOM 0 H LYS A 57 3.100 4.221 0.786 1.00 0.00 H new ATOM 0 HA LYS A 57 4.537 1.917 0.311 1.00 0.00 H new ATOM 0 HB2 LYS A 57 4.371 4.085 -1.047 1.00 0.00 H new ATOM 0 HB3 LYS A 57 5.593 4.753 0.017 1.00 0.00 H new ATOM 0 HG2 LYS A 57 6.933 2.559 -0.660 1.00 0.00 H new ATOM 0 HG3 LYS A 57 5.852 2.577 -2.039 1.00 0.00 H new ATOM 0 HD2 LYS A 57 7.623 3.860 -2.837 1.00 0.00 H new ATOM 0 HD3 LYS A 57 6.540 5.105 -2.245 1.00 0.00 H new ATOM 0 HE2 LYS A 57 7.811 5.413 -0.236 1.00 0.00 H new ATOM 0 HE3 LYS A 57 8.702 3.922 -0.475 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 10.037 5.843 -1.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 9.756 4.898 -2.432 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 8.893 6.342 -2.201 1.00 0.00 H new ATOM 879 N LYS A 58 5.696 3.600 2.833 1.00 0.00 N ATOM 880 CA LYS A 58 6.661 3.584 3.926 1.00 0.00 C ATOM 881 C LYS A 58 6.214 2.634 5.032 1.00 0.00 C ATOM 882 O LYS A 58 7.038 2.089 5.767 1.00 0.00 O ATOM 883 CB LYS A 58 6.843 4.995 4.492 1.00 0.00 C ATOM 884 CG LYS A 58 5.610 5.531 5.198 1.00 0.00 C ATOM 885 CD LYS A 58 5.724 7.023 5.462 1.00 0.00 C ATOM 886 CE LYS A 58 4.359 7.653 5.693 1.00 0.00 C ATOM 887 NZ LYS A 58 3.616 7.851 4.418 1.00 0.00 N ATOM 0 H LYS A 58 4.940 4.274 2.948 1.00 0.00 H new ATOM 0 HA LYS A 58 7.614 3.231 3.532 1.00 0.00 H new ATOM 0 HB2 LYS A 58 7.679 4.992 5.191 1.00 0.00 H new ATOM 0 HB3 LYS A 58 7.109 5.672 3.680 1.00 0.00 H new ATOM 0 HG2 LYS A 58 4.727 5.334 4.590 1.00 0.00 H new ATOM 0 HG3 LYS A 58 5.471 5.003 6.141 1.00 0.00 H new ATOM 0 HD2 LYS A 58 6.356 7.192 6.333 1.00 0.00 H new ATOM 0 HD3 LYS A 58 6.211 7.507 4.616 1.00 0.00 H new ATOM 0 HE2 LYS A 58 3.774 7.018 6.359 1.00 0.00 H new ATOM 0 HE3 LYS A 58 4.482 8.613 6.194 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 2.593 7.835 4.606 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 3.878 8.768 4.002 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 3.857 7.088 3.754 1.00 0.00 H new ATOM 901 N CYS A 59 4.905 2.439 5.144 1.00 0.00 N ATOM 902 CA CYS A 59 4.347 1.554 6.161 1.00 0.00 C ATOM 903 C CYS A 59 4.686 0.097 5.857 1.00 0.00 C ATOM 904 O CYS A 59 4.599 -0.766 6.732 1.00 0.00 O ATOM 905 CB CYS A 59 2.829 1.729 6.243 1.00 0.00 C ATOM 906 SG CYS A 59 2.293 3.002 7.431 1.00 0.00 S ATOM 0 H CYS A 59 4.210 2.882 4.543 1.00 0.00 H new ATOM 0 HA CYS A 59 4.789 1.820 7.121 1.00 0.00 H new ATOM 0 HB2 CYS A 59 2.449 1.987 5.254 1.00 0.00 H new ATOM 0 HB3 CYS A 59 2.378 0.776 6.519 1.00 0.00 H new ATOM 0 HG CYS A 59 1.395 3.762 6.877 1.00 0.00 H new ATOM 911 N ILE A 60 5.071 -0.169 4.614 1.00 0.00 N ATOM 912 CA ILE A 60 5.424 -1.520 4.196 1.00 0.00 C ATOM 913 C ILE A 60 6.599 -2.057 5.005 1.00 0.00 C ATOM 914 O ILE A 60 6.602 -3.215 5.423 1.00 0.00 O ATOM 915 CB ILE A 60 5.780 -1.571 2.698 1.00 0.00 C ATOM 916 CG1 ILE A 60 5.482 -2.959 2.129 1.00 0.00 C ATOM 917 CG2 ILE A 60 7.244 -1.210 2.490 1.00 0.00 C ATOM 918 CD1 ILE A 60 5.733 -3.068 0.641 1.00 0.00 C ATOM 0 H ILE A 60 5.147 0.533 3.878 1.00 0.00 H new ATOM 0 HA ILE A 60 4.548 -2.144 4.374 1.00 0.00 H new ATOM 0 HB ILE A 60 5.167 -0.842 2.168 1.00 0.00 H new ATOM 0 HG12 ILE A 60 6.096 -3.695 2.648 1.00 0.00 H new ATOM 0 HG13 ILE A 60 4.441 -3.211 2.333 1.00 0.00 H new ATOM 0 HG21 ILE A 60 7.481 -1.250 1.427 1.00 0.00 H new ATOM 0 HG22 ILE A 60 7.427 -0.203 2.865 1.00 0.00 H new ATOM 0 HG23 ILE A 60 7.873 -1.918 3.029 1.00 0.00 H new ATOM 0 HD11 ILE A 60 5.501 -4.079 0.306 1.00 0.00 H new ATOM 0 HD12 ILE A 60 5.100 -2.356 0.112 1.00 0.00 H new ATOM 0 HD13 ILE A 60 6.780 -2.848 0.431 1.00 0.00 H new ATOM 930 N ASP A 61 7.596 -1.206 5.227 1.00 0.00 N ATOM 931 CA ASP A 61 8.777 -1.594 5.989 1.00 0.00 C ATOM 932 C ASP A 61 8.466 -1.645 7.482 1.00 0.00 C ATOM 933 O ASP A 61 9.336 -1.954 8.298 1.00 0.00 O ATOM 934 CB ASP A 61 9.922 -0.615 5.727 1.00 0.00 C ATOM 935 CG ASP A 61 10.493 -0.751 4.329 1.00 0.00 C ATOM 936 OD1 ASP A 61 10.527 -1.887 3.811 1.00 0.00 O ATOM 937 OD2 ASP A 61 10.903 0.277 3.754 1.00 0.00 O ATOM 0 H ASP A 61 7.609 -0.243 4.890 1.00 0.00 H new ATOM 0 HA ASP A 61 9.079 -2.590 5.665 1.00 0.00 H new ATOM 0 HB2 ASP A 61 9.565 0.404 5.873 1.00 0.00 H new ATOM 0 HB3 ASP A 61 10.714 -0.783 6.457 1.00 0.00 H new ATOM 942 N LYS A 62 7.222 -1.339 7.833 1.00 0.00 N ATOM 943 CA LYS A 62 6.795 -1.351 9.227 1.00 0.00 C ATOM 944 C LYS A 62 6.045 -2.637 9.557 1.00 0.00 C ATOM 945 O LYS A 62 6.165 -3.173 10.659 1.00 0.00 O ATOM 946 CB LYS A 62 5.906 -0.141 9.520 1.00 0.00 C ATOM 947 CG LYS A 62 6.654 1.181 9.502 1.00 0.00 C ATOM 948 CD LYS A 62 7.477 1.373 10.764 1.00 0.00 C ATOM 949 CE LYS A 62 7.841 2.835 10.976 1.00 0.00 C ATOM 950 NZ LYS A 62 9.112 2.986 11.737 1.00 0.00 N ATOM 0 H LYS A 62 6.491 -1.079 7.171 1.00 0.00 H new ATOM 0 HA LYS A 62 7.686 -1.301 9.853 1.00 0.00 H new ATOM 0 HB2 LYS A 62 5.102 -0.104 8.784 1.00 0.00 H new ATOM 0 HB3 LYS A 62 5.439 -0.272 10.496 1.00 0.00 H new ATOM 0 HG2 LYS A 62 7.308 1.218 8.631 1.00 0.00 H new ATOM 0 HG3 LYS A 62 5.943 2.001 9.402 1.00 0.00 H new ATOM 0 HD2 LYS A 62 6.916 1.008 11.624 1.00 0.00 H new ATOM 0 HD3 LYS A 62 8.387 0.776 10.701 1.00 0.00 H new ATOM 0 HE2 LYS A 62 7.936 3.329 10.009 1.00 0.00 H new ATOM 0 HE3 LYS A 62 7.035 3.336 11.512 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 9.325 3.996 11.860 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 9.014 2.537 12.670 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 9.886 2.531 11.213 1.00 0.00 H new ATOM 964 N ILE A 63 5.273 -3.130 8.594 1.00 0.00 N ATOM 965 CA ILE A 63 4.505 -4.354 8.781 1.00 0.00 C ATOM 966 C ILE A 63 5.250 -5.338 9.677 1.00 0.00 C ATOM 967 O ILE A 63 6.471 -5.473 9.588 1.00 0.00 O ATOM 968 CB ILE A 63 4.196 -5.037 7.435 1.00 0.00 C ATOM 969 CG1 ILE A 63 3.381 -4.101 6.539 1.00 0.00 C ATOM 970 CG2 ILE A 63 3.452 -6.344 7.663 1.00 0.00 C ATOM 971 CD1 ILE A 63 3.079 -4.682 5.176 1.00 0.00 C ATOM 0 H ILE A 63 5.163 -2.700 7.676 1.00 0.00 H new ATOM 0 HA ILE A 63 3.567 -4.068 9.258 1.00 0.00 H new ATOM 0 HB ILE A 63 5.137 -5.261 6.933 1.00 0.00 H new ATOM 0 HG12 ILE A 63 2.443 -3.859 7.038 1.00 0.00 H new ATOM 0 HG13 ILE A 63 3.926 -3.165 6.414 1.00 0.00 H new ATOM 0 HG21 ILE A 63 3.241 -6.815 6.703 1.00 0.00 H new ATOM 0 HG22 ILE A 63 4.066 -7.012 8.267 1.00 0.00 H new ATOM 0 HG23 ILE A 63 2.515 -6.143 8.183 1.00 0.00 H new ATOM 0 HD11 ILE A 63 2.499 -3.965 4.595 1.00 0.00 H new ATOM 0 HD12 ILE A 63 4.013 -4.898 4.657 1.00 0.00 H new ATOM 0 HD13 ILE A 63 2.507 -5.603 5.292 1.00 0.00 H new