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 18 HIS : no HD1:sc= -0.287 X(o=1.1,f=1.1) USER MOD Set 1.2: A 48 CYS SG : rot 152:sc= 0.412 USER MOD Set 1.3: A 51 CYS SG : rot -59:sc= 1.02 USER MOD Set 2.1: A 31 CYS SG : rot 151:sc= -0.105! USER MOD Set 2.2: A 34 CYS SG : rot -39:sc= -0.0545 USER MOD Set 2.3: A 56 HIS : no HD1:sc= -0.277 K(o=-2.5,f=-3.6) USER MOD Set 2.4: A 59 CYS SG : rot 131:sc= -2.08 USER MOD Single : A 13 HIS :FLIP no HD1:sc= -1.31 F(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= -0.56 X(o=-0.56,f=-0.26) 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 46 TYR OH : rot 30:sc= -0.249 USER MOD Single : A 47 LYS NZ :NH3+ -167:sc= -0.0102 (180deg=-0.15) USER MOD Single : A 50 GLN : amide:sc= -3.21! C(o=-3.2!,f=-3!) USER MOD Single : A 52 ASN : amide:sc= -1.6! C(o=-1.6!,f=-3!) USER MOD Single : A 57 LYS NZ :NH3+ 166:sc=-0.00794 (180deg=-0.13) USER MOD Single : A 58 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 5.061 -7.902 -7.931 1.00 0.00 N ATOM 138 CA ILE A 12 4.514 -8.180 -6.609 1.00 0.00 C ATOM 139 C ILE A 12 5.601 -8.124 -5.542 1.00 0.00 C ATOM 140 O ILE A 12 6.738 -8.539 -5.775 1.00 0.00 O ATOM 141 CB ILE A 12 3.833 -9.560 -6.561 1.00 0.00 C ATOM 142 CG1 ILE A 12 2.894 -9.733 -7.755 1.00 0.00 C ATOM 143 CG2 ILE A 12 3.074 -9.731 -5.253 1.00 0.00 C ATOM 144 CD1 ILE A 12 2.177 -11.065 -7.773 1.00 0.00 C ATOM 0 HA ILE A 12 3.770 -7.410 -6.406 1.00 0.00 H new ATOM 0 HB ILE A 12 4.603 -10.330 -6.615 1.00 0.00 H new ATOM 0 HG12 ILE A 12 2.155 -8.932 -7.744 1.00 0.00 H new ATOM 0 HG13 ILE A 12 3.467 -9.626 -8.676 1.00 0.00 H new ATOM 0 HG21 ILE A 12 2.598 -10.711 -5.234 1.00 0.00 H new ATOM 0 HG22 ILE A 12 3.768 -9.648 -4.416 1.00 0.00 H new ATOM 0 HG23 ILE A 12 2.312 -8.956 -5.171 1.00 0.00 H new ATOM 0 HD11 ILE A 12 1.529 -11.117 -8.648 1.00 0.00 H new ATOM 0 HD12 ILE A 12 2.909 -11.872 -7.815 1.00 0.00 H new ATOM 0 HD13 ILE A 12 1.576 -11.167 -6.869 1.00 0.00 H new ATOM 156 N HIS A 13 5.246 -7.609 -4.369 1.00 0.00 N ATOM 157 CA HIS A 13 6.191 -7.500 -3.263 1.00 0.00 C ATOM 158 C HIS A 13 5.942 -8.590 -2.227 1.00 0.00 C ATOM 159 O HIS A 13 5.010 -8.500 -1.428 1.00 0.00 O ATOM 160 CB HIS A 13 6.086 -6.123 -2.608 1.00 0.00 C ATOM 161 CG HIS A 13 6.040 -4.993 -3.591 1.00 0.00 C ATOM 162 ND1 HIS A 13 5.318 -4.836 -4.726 1.00 0.00 N flip ATOM 163 CD2 HIS A 13 6.802 -3.851 -3.461 1.00 0.00 C flip ATOM 164 CE1 HIS A 13 5.654 -3.613 -5.254 1.00 0.00 C flip ATOM 165 NE2 HIS A 13 6.549 -3.040 -4.473 1.00 0.00 N flip ATOM 0 H HIS A 13 4.310 -7.260 -4.160 1.00 0.00 H new ATOM 0 HA HIS A 13 7.197 -7.627 -3.663 1.00 0.00 H new ATOM 0 HB2 HIS A 13 5.189 -6.092 -1.989 1.00 0.00 H new ATOM 0 HB3 HIS A 13 6.938 -5.980 -1.943 1.00 0.00 H new ATOM 0 HD2 HIS A 13 7.496 -3.651 -2.658 1.00 0.00 H new ATOM 0 HE1 HIS A 13 5.250 -3.189 -6.162 1.00 0.00 H new ATOM 0 HE2 HIS A 13 6.974 -2.125 -4.625 1.00 0.00 H new ATOM 173 N TYR A 14 6.779 -9.621 -2.246 1.00 0.00 N ATOM 174 CA TYR A 14 6.649 -10.731 -1.309 1.00 0.00 C ATOM 175 C TYR A 14 7.161 -10.340 0.074 1.00 0.00 C ATOM 176 O TYR A 14 8.024 -11.011 0.641 1.00 0.00 O ATOM 177 CB TYR A 14 7.413 -11.952 -1.822 1.00 0.00 C ATOM 178 CG TYR A 14 7.016 -12.372 -3.219 1.00 0.00 C ATOM 179 CD1 TYR A 14 5.681 -12.546 -3.561 1.00 0.00 C ATOM 180 CD2 TYR A 14 7.977 -12.592 -4.199 1.00 0.00 C ATOM 181 CE1 TYR A 14 5.314 -12.930 -4.836 1.00 0.00 C ATOM 182 CE2 TYR A 14 7.619 -12.975 -5.477 1.00 0.00 C ATOM 183 CZ TYR A 14 6.287 -13.143 -5.790 1.00 0.00 C ATOM 184 OH TYR A 14 5.925 -13.524 -7.062 1.00 0.00 O ATOM 0 H TYR A 14 7.556 -9.711 -2.901 1.00 0.00 H new ATOM 0 HA TYR A 14 5.591 -10.981 -1.227 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.481 -11.735 -1.807 1.00 0.00 H new ATOM 0 HB3 TYR A 14 7.248 -12.786 -1.140 1.00 0.00 H new ATOM 0 HD1 TYR A 14 4.917 -12.378 -2.817 1.00 0.00 H new ATOM 0 HD2 TYR A 14 9.021 -12.461 -3.957 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.271 -13.063 -5.084 1.00 0.00 H new ATOM 0 HE2 TYR A 14 8.378 -13.142 -6.227 1.00 0.00 H new ATOM 0 HH TYR A 14 6.729 -13.632 -7.612 1.00 0.00 H new ATOM 194 N ILE A 15 6.622 -9.251 0.611 1.00 0.00 N ATOM 195 CA ILE A 15 7.022 -8.771 1.929 1.00 0.00 C ATOM 196 C ILE A 15 6.149 -9.375 3.022 1.00 0.00 C ATOM 197 O ILE A 15 4.932 -9.485 2.870 1.00 0.00 O ATOM 198 CB ILE A 15 6.947 -7.235 2.015 1.00 0.00 C ATOM 199 CG1 ILE A 15 8.261 -6.611 1.541 1.00 0.00 C ATOM 200 CG2 ILE A 15 6.630 -6.800 3.438 1.00 0.00 C ATOM 201 CD1 ILE A 15 8.250 -6.216 0.081 1.00 0.00 C ATOM 0 H ILE A 15 5.907 -8.684 0.154 1.00 0.00 H new ATOM 0 HA ILE A 15 8.055 -9.084 2.079 1.00 0.00 H new ATOM 0 HB ILE A 15 6.146 -6.887 1.362 1.00 0.00 H new ATOM 0 HG12 ILE A 15 8.474 -5.730 2.146 1.00 0.00 H new ATOM 0 HG13 ILE A 15 9.072 -7.319 1.712 1.00 0.00 H new ATOM 0 HG21 ILE A 15 6.580 -5.712 3.483 1.00 0.00 H new ATOM 0 HG22 ILE A 15 5.671 -7.220 3.742 1.00 0.00 H new ATOM 0 HG23 ILE A 15 7.411 -7.156 4.110 1.00 0.00 H new ATOM 0 HD11 ILE A 15 9.213 -5.781 -0.185 1.00 0.00 H new ATOM 0 HD12 ILE A 15 8.068 -7.098 -0.533 1.00 0.00 H new ATOM 0 HD13 ILE A 15 7.461 -5.484 -0.092 1.00 0.00 H new ATOM 213 N LYS A 16 6.777 -9.763 4.127 1.00 0.00 N ATOM 214 CA LYS A 16 6.057 -10.351 5.250 1.00 0.00 C ATOM 215 C LYS A 16 5.079 -11.418 4.770 1.00 0.00 C ATOM 216 O LYS A 16 4.059 -11.671 5.409 1.00 0.00 O ATOM 217 CB LYS A 16 5.308 -9.269 6.027 1.00 0.00 C ATOM 218 CG LYS A 16 6.203 -8.149 6.531 1.00 0.00 C ATOM 219 CD LYS A 16 6.728 -8.442 7.926 1.00 0.00 C ATOM 220 CE LYS A 16 7.959 -7.606 8.245 1.00 0.00 C ATOM 221 NZ LYS A 16 9.217 -8.303 7.859 1.00 0.00 N ATOM 0 H LYS A 16 7.784 -9.681 4.269 1.00 0.00 H new ATOM 0 HA LYS A 16 6.786 -10.822 5.909 1.00 0.00 H new ATOM 0 HB2 LYS A 16 4.535 -8.844 5.387 1.00 0.00 H new ATOM 0 HB3 LYS A 16 4.802 -9.728 6.876 1.00 0.00 H new ATOM 0 HG2 LYS A 16 7.041 -8.015 5.846 1.00 0.00 H new ATOM 0 HG3 LYS A 16 5.646 -7.212 6.540 1.00 0.00 H new ATOM 0 HD2 LYS A 16 5.948 -8.238 8.660 1.00 0.00 H new ATOM 0 HD3 LYS A 16 6.974 -9.501 8.008 1.00 0.00 H new ATOM 0 HE2 LYS A 16 7.896 -6.652 7.721 1.00 0.00 H new ATOM 0 HE3 LYS A 16 7.980 -7.383 9.312 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 10.033 -7.702 8.092 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 9.290 -9.201 8.378 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 9.209 -8.494 6.837 1.00 0.00 H new ATOM 235 N ASN A 17 5.397 -12.041 3.640 1.00 0.00 N ATOM 236 CA ASN A 17 4.545 -13.081 3.074 1.00 0.00 C ATOM 237 C ASN A 17 3.268 -12.482 2.493 1.00 0.00 C ATOM 238 O ASN A 17 2.201 -13.094 2.548 1.00 0.00 O ATOM 239 CB ASN A 17 4.194 -14.119 4.142 1.00 0.00 C ATOM 240 CG ASN A 17 3.614 -15.388 3.548 1.00 0.00 C ATOM 241 OD1 ASN A 17 2.553 -15.852 3.963 1.00 0.00 O ATOM 242 ND2 ASN A 17 4.310 -15.955 2.569 1.00 0.00 N ATOM 0 H ASN A 17 6.238 -11.844 3.098 1.00 0.00 H new ATOM 0 HA ASN A 17 5.095 -13.569 2.269 1.00 0.00 H new ATOM 0 HB2 ASN A 17 5.089 -14.365 4.713 1.00 0.00 H new ATOM 0 HB3 ASN A 17 3.478 -13.688 4.841 1.00 0.00 H new ATOM 0 HD21 ASN A 17 3.969 -16.810 2.130 1.00 0.00 H new ATOM 0 HD22 ASN A 17 5.186 -15.535 2.256 1.00 0.00 H new ATOM 249 N HIS A 18 3.384 -11.281 1.936 1.00 0.00 N ATOM 250 CA HIS A 18 2.240 -10.598 1.342 1.00 0.00 C ATOM 251 C HIS A 18 2.413 -10.457 -0.166 1.00 0.00 C ATOM 252 O HIS A 18 3.443 -10.841 -0.720 1.00 0.00 O ATOM 253 CB HIS A 18 2.055 -9.221 1.978 1.00 0.00 C ATOM 254 CG HIS A 18 1.344 -9.259 3.296 1.00 0.00 C ATOM 255 ND1 HIS A 18 -0.009 -9.032 3.428 1.00 0.00 N ATOM 256 CD2 HIS A 18 1.806 -9.502 4.545 1.00 0.00 C ATOM 257 CE1 HIS A 18 -0.350 -9.131 4.700 1.00 0.00 C ATOM 258 NE2 HIS A 18 0.735 -9.417 5.400 1.00 0.00 N ATOM 0 H HIS A 18 4.259 -10.760 1.883 1.00 0.00 H new ATOM 0 HA HIS A 18 1.351 -11.199 1.532 1.00 0.00 H new ATOM 0 HB2 HIS A 18 3.033 -8.759 2.115 1.00 0.00 H new ATOM 0 HB3 HIS A 18 1.496 -8.585 1.291 1.00 0.00 H new ATOM 0 HD2 HIS A 18 2.827 -9.722 4.818 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -1.345 -9.001 5.100 1.00 0.00 H new ATOM 0 HE2 HIS A 18 0.770 -9.552 6.410 1.00 0.00 H new ATOM 266 N GLU A 19 1.399 -9.903 -0.825 1.00 0.00 N ATOM 267 CA GLU A 19 1.441 -9.713 -2.269 1.00 0.00 C ATOM 268 C GLU A 19 1.180 -8.254 -2.634 1.00 0.00 C ATOM 269 O GLU A 19 0.648 -7.955 -3.704 1.00 0.00 O ATOM 270 CB GLU A 19 0.412 -10.613 -2.955 1.00 0.00 C ATOM 271 CG GLU A 19 0.853 -12.063 -3.073 1.00 0.00 C ATOM 272 CD GLU A 19 0.214 -12.773 -4.250 1.00 0.00 C ATOM 273 OE1 GLU A 19 -0.906 -12.384 -4.640 1.00 0.00 O ATOM 274 OE2 GLU A 19 0.833 -13.719 -4.781 1.00 0.00 O ATOM 0 H GLU A 19 0.540 -9.579 -0.381 1.00 0.00 H new ATOM 0 HA GLU A 19 2.438 -9.984 -2.616 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.524 -10.571 -2.398 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.207 -10.222 -3.952 1.00 0.00 H new ATOM 0 HG2 GLU A 19 1.937 -12.102 -3.175 1.00 0.00 H new ATOM 0 HG3 GLU A 19 0.600 -12.592 -2.154 1.00 0.00 H new ATOM 281 N PHE A 20 1.558 -7.350 -1.737 1.00 0.00 N ATOM 282 CA PHE A 20 1.364 -5.923 -1.961 1.00 0.00 C ATOM 283 C PHE A 20 1.703 -5.548 -3.401 1.00 0.00 C ATOM 284 O PHE A 20 2.870 -5.554 -3.796 1.00 0.00 O ATOM 285 CB PHE A 20 2.226 -5.110 -0.994 1.00 0.00 C ATOM 286 CG PHE A 20 1.921 -5.379 0.452 1.00 0.00 C ATOM 287 CD1 PHE A 20 0.661 -5.117 0.968 1.00 0.00 C ATOM 288 CD2 PHE A 20 2.892 -5.892 1.295 1.00 0.00 C ATOM 289 CE1 PHE A 20 0.377 -5.363 2.298 1.00 0.00 C ATOM 290 CE2 PHE A 20 2.615 -6.141 2.626 1.00 0.00 C ATOM 291 CZ PHE A 20 1.355 -5.876 3.128 1.00 0.00 C ATOM 0 H PHE A 20 2.001 -7.581 -0.848 1.00 0.00 H new ATOM 0 HA PHE A 20 0.314 -5.692 -1.781 1.00 0.00 H new ATOM 0 HB2 PHE A 20 3.277 -5.331 -1.183 1.00 0.00 H new ATOM 0 HB3 PHE A 20 2.082 -4.049 -1.196 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -0.107 -4.716 0.323 1.00 0.00 H new ATOM 0 HD2 PHE A 20 3.878 -6.100 0.908 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.608 -5.154 2.688 1.00 0.00 H new ATOM 0 HE2 PHE A 20 3.382 -6.542 3.272 1.00 0.00 H new ATOM 0 HZ PHE A 20 1.135 -6.070 4.168 1.00 0.00 H new ATOM 301 N ILE A 21 0.677 -5.221 -4.179 1.00 0.00 N ATOM 302 CA ILE A 21 0.867 -4.843 -5.574 1.00 0.00 C ATOM 303 C ILE A 21 0.627 -3.351 -5.777 1.00 0.00 C ATOM 304 O ILE A 21 -0.435 -2.831 -5.439 1.00 0.00 O ATOM 305 CB ILE A 21 -0.074 -5.634 -6.505 1.00 0.00 C ATOM 306 CG1 ILE A 21 0.498 -7.025 -6.781 1.00 0.00 C ATOM 307 CG2 ILE A 21 -0.290 -4.876 -7.806 1.00 0.00 C ATOM 308 CD1 ILE A 21 -0.350 -7.851 -7.721 1.00 0.00 C ATOM 0 H ILE A 21 -0.294 -5.210 -3.867 1.00 0.00 H new ATOM 0 HA ILE A 21 1.900 -5.080 -5.827 1.00 0.00 H new ATOM 0 HB ILE A 21 -1.038 -5.750 -6.010 1.00 0.00 H new ATOM 0 HG12 ILE A 21 1.498 -6.921 -7.203 1.00 0.00 H new ATOM 0 HG13 ILE A 21 0.605 -7.559 -5.837 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -0.956 -5.446 -8.453 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -0.736 -3.905 -7.592 1.00 0.00 H new ATOM 0 HG23 ILE A 21 0.667 -4.733 -8.307 1.00 0.00 H new ATOM 0 HD11 ILE A 21 0.116 -8.825 -7.871 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.343 -7.986 -7.292 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.436 -7.338 -8.679 1.00 0.00 H new ATOM 320 N ALA A 22 1.623 -2.668 -6.332 1.00 0.00 N ATOM 321 CA ALA A 22 1.519 -1.237 -6.584 1.00 0.00 C ATOM 322 C ALA A 22 0.138 -0.871 -7.117 1.00 0.00 C ATOM 323 O ALA A 22 -0.303 -1.394 -8.141 1.00 0.00 O ATOM 324 CB ALA A 22 2.599 -0.792 -7.560 1.00 0.00 C ATOM 0 H ALA A 22 2.511 -3.083 -6.615 1.00 0.00 H new ATOM 0 HA ALA A 22 1.663 -0.716 -5.637 1.00 0.00 H new ATOM 0 HB1 ALA A 22 2.509 0.279 -7.739 1.00 0.00 H new ATOM 0 HB2 ALA A 22 3.581 -1.008 -7.139 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.482 -1.328 -8.502 1.00 0.00 H new ATOM 330 N THR A 23 -0.542 0.032 -6.416 1.00 0.00 N ATOM 331 CA THR A 23 -1.874 0.466 -6.818 1.00 0.00 C ATOM 332 C THR A 23 -2.110 1.926 -6.451 1.00 0.00 C ATOM 333 O THR A 23 -1.603 2.413 -5.441 1.00 0.00 O ATOM 334 CB THR A 23 -2.968 -0.400 -6.165 1.00 0.00 C ATOM 335 OG1 THR A 23 -4.218 -0.194 -6.832 1.00 0.00 O ATOM 336 CG2 THR A 23 -3.114 -0.064 -4.689 1.00 0.00 C ATOM 0 H THR A 23 -0.192 0.476 -5.567 1.00 0.00 H new ATOM 0 HA THR A 23 -1.930 0.353 -7.901 1.00 0.00 H new ATOM 0 HB THR A 23 -2.676 -1.446 -6.256 1.00 0.00 H new ATOM 0 HG1 THR A 23 -4.908 -0.749 -6.412 1.00 0.00 H new ATOM 0 HG21 THR A 23 -3.892 -0.688 -4.249 1.00 0.00 H new ATOM 0 HG22 THR A 23 -2.169 -0.249 -4.179 1.00 0.00 H new ATOM 0 HG23 THR A 23 -3.386 0.986 -4.580 1.00 0.00 H new ATOM 344 N PHE A 24 -2.884 2.621 -7.278 1.00 0.00 N ATOM 345 CA PHE A 24 -3.188 4.028 -7.040 1.00 0.00 C ATOM 346 C PHE A 24 -4.553 4.185 -6.379 1.00 0.00 C ATOM 347 O PHE A 24 -5.575 3.782 -6.935 1.00 0.00 O ATOM 348 CB PHE A 24 -3.152 4.809 -8.355 1.00 0.00 C ATOM 349 CG PHE A 24 -3.004 6.292 -8.168 1.00 0.00 C ATOM 350 CD1 PHE A 24 -2.046 6.803 -7.308 1.00 0.00 C ATOM 351 CD2 PHE A 24 -3.825 7.175 -8.851 1.00 0.00 C ATOM 352 CE1 PHE A 24 -1.907 8.167 -7.134 1.00 0.00 C ATOM 353 CE2 PHE A 24 -3.691 8.540 -8.681 1.00 0.00 C ATOM 354 CZ PHE A 24 -2.731 9.037 -7.821 1.00 0.00 C ATOM 0 H PHE A 24 -3.312 2.233 -8.119 1.00 0.00 H new ATOM 0 HA PHE A 24 -2.430 4.429 -6.367 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -2.325 4.443 -8.963 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -4.068 4.611 -8.911 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -1.400 6.128 -6.767 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -4.578 6.792 -9.524 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -1.155 8.552 -6.462 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -4.336 9.218 -9.220 1.00 0.00 H new ATOM 0 HZ PHE A 24 -2.625 10.103 -7.686 1.00 0.00 H new ATOM 436 N PHE A 30 -8.157 3.909 4.174 1.00 0.00 N ATOM 437 CA PHE A 30 -7.742 3.761 5.564 1.00 0.00 C ATOM 438 C PHE A 30 -6.586 2.771 5.684 1.00 0.00 C ATOM 439 O PHE A 30 -6.766 1.565 5.513 1.00 0.00 O ATOM 440 CB PHE A 30 -8.919 3.294 6.423 1.00 0.00 C ATOM 441 CG PHE A 30 -8.553 3.047 7.859 1.00 0.00 C ATOM 442 CD1 PHE A 30 -8.294 4.108 8.713 1.00 0.00 C ATOM 443 CD2 PHE A 30 -8.468 1.756 8.354 1.00 0.00 C ATOM 444 CE1 PHE A 30 -7.956 3.884 10.034 1.00 0.00 C ATOM 445 CE2 PHE A 30 -8.130 1.526 9.675 1.00 0.00 C ATOM 446 CZ PHE A 30 -7.875 2.591 10.516 1.00 0.00 C ATOM 0 HA PHE A 30 -7.403 4.733 5.921 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -9.709 4.044 6.382 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -9.328 2.377 5.998 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -8.357 5.120 8.342 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -8.668 0.920 7.701 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -7.755 4.719 10.689 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -8.066 0.515 10.048 1.00 0.00 H new ATOM 0 HZ PHE A 30 -7.613 2.414 11.549 1.00 0.00 H new ATOM 456 N CYS A 31 -5.399 3.291 5.978 1.00 0.00 N ATOM 457 CA CYS A 31 -4.212 2.455 6.120 1.00 0.00 C ATOM 458 C CYS A 31 -4.360 1.497 7.299 1.00 0.00 C ATOM 459 O CYS A 31 -5.200 1.701 8.176 1.00 0.00 O ATOM 460 CB CYS A 31 -2.969 3.327 6.309 1.00 0.00 C ATOM 461 SG CYS A 31 -1.444 2.385 6.633 1.00 0.00 S ATOM 0 H CYS A 31 -5.233 4.287 6.123 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.100 1.867 5.209 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -2.825 3.935 5.416 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.142 4.014 7.137 1.00 0.00 H new ATOM 0 HG CYS A 31 -0.420 3.050 6.187 1.00 0.00 H new ATOM 466 N SER A 32 -3.537 0.453 7.312 1.00 0.00 N ATOM 467 CA SER A 32 -3.577 -0.538 8.381 1.00 0.00 C ATOM 468 C SER A 32 -2.424 -0.332 9.356 1.00 0.00 C ATOM 469 O SER A 32 -2.597 -0.432 10.571 1.00 0.00 O ATOM 470 CB SER A 32 -3.521 -1.951 7.796 1.00 0.00 C ATOM 471 OG SER A 32 -3.310 -2.916 8.813 1.00 0.00 O ATOM 0 H SER A 32 -2.835 0.272 6.595 1.00 0.00 H new ATOM 0 HA SER A 32 -4.514 -0.414 8.924 1.00 0.00 H new ATOM 0 HB2 SER A 32 -4.452 -2.168 7.272 1.00 0.00 H new ATOM 0 HB3 SER A 32 -2.719 -2.012 7.060 1.00 0.00 H new ATOM 0 HG SER A 32 -3.280 -3.811 8.414 1.00 0.00 H new ATOM 477 N VAL A 33 -1.243 -0.046 8.815 1.00 0.00 N ATOM 478 CA VAL A 33 -0.059 0.174 9.637 1.00 0.00 C ATOM 479 C VAL A 33 -0.224 1.408 10.518 1.00 0.00 C ATOM 480 O VAL A 33 -0.362 1.299 11.736 1.00 0.00 O ATOM 481 CB VAL A 33 1.202 0.341 8.769 1.00 0.00 C ATOM 482 CG1 VAL A 33 2.371 0.827 9.614 1.00 0.00 C ATOM 483 CG2 VAL A 33 1.545 -0.966 8.071 1.00 0.00 C ATOM 0 H VAL A 33 -1.081 0.039 7.811 1.00 0.00 H new ATOM 0 HA VAL A 33 0.057 -0.707 10.269 1.00 0.00 H new ATOM 0 HB VAL A 33 1.000 1.092 8.005 1.00 0.00 H new ATOM 0 HG11 VAL A 33 3.253 0.939 8.984 1.00 0.00 H new ATOM 0 HG12 VAL A 33 2.121 1.788 10.063 1.00 0.00 H new ATOM 0 HG13 VAL A 33 2.577 0.102 10.401 1.00 0.00 H new ATOM 0 HG21 VAL A 33 2.439 -0.830 7.462 1.00 0.00 H new ATOM 0 HG22 VAL A 33 1.729 -1.739 8.817 1.00 0.00 H new ATOM 0 HG23 VAL A 33 0.714 -1.267 7.433 1.00 0.00 H new ATOM 493 N CYS A 34 -0.208 2.580 9.894 1.00 0.00 N ATOM 494 CA CYS A 34 -0.355 3.836 10.620 1.00 0.00 C ATOM 495 C CYS A 34 -1.824 4.235 10.725 1.00 0.00 C ATOM 496 O CYS A 34 -2.238 4.875 11.690 1.00 0.00 O ATOM 497 CB CYS A 34 0.438 4.946 9.928 1.00 0.00 C ATOM 498 SG CYS A 34 -0.250 5.461 8.321 1.00 0.00 S ATOM 0 H CYS A 34 -0.095 2.687 8.886 1.00 0.00 H new ATOM 0 HA CYS A 34 0.037 3.692 11.627 1.00 0.00 H new ATOM 0 HB2 CYS A 34 0.480 5.813 10.588 1.00 0.00 H new ATOM 0 HB3 CYS A 34 1.463 4.607 9.780 1.00 0.00 H new ATOM 0 HG CYS A 34 -0.685 4.417 7.681 1.00 0.00 H new ATOM 503 N LYS A 35 -2.608 3.851 9.722 1.00 0.00 N ATOM 504 CA LYS A 35 -4.031 4.166 9.699 1.00 0.00 C ATOM 505 C LYS A 35 -4.254 5.667 9.537 1.00 0.00 C ATOM 506 O LYS A 35 -4.991 6.282 10.308 1.00 0.00 O ATOM 507 CB LYS A 35 -4.703 3.677 10.985 1.00 0.00 C ATOM 508 CG LYS A 35 -4.432 2.214 11.294 1.00 0.00 C ATOM 509 CD LYS A 35 -4.563 1.926 12.780 1.00 0.00 C ATOM 510 CE LYS A 35 -4.779 0.443 13.042 1.00 0.00 C ATOM 511 NZ LYS A 35 -4.253 0.032 14.374 1.00 0.00 N ATOM 0 H LYS A 35 -2.281 3.321 8.914 1.00 0.00 H new ATOM 0 HA LYS A 35 -4.477 3.656 8.845 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -4.357 4.286 11.820 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -5.779 3.829 10.903 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -5.130 1.588 10.738 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -3.429 1.950 10.958 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -3.664 2.261 13.298 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -5.398 2.495 13.190 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -5.844 0.216 12.986 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -4.288 -0.139 12.262 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -4.419 -0.985 14.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -3.232 0.225 14.419 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -4.740 0.569 15.120 1.00 0.00 H new ATOM 676 N GLY A 45 0.530 4.047 -3.465 1.00 0.00 N ATOM 677 CA GLY A 45 0.849 3.285 -2.272 1.00 0.00 C ATOM 678 C GLY A 45 0.973 1.801 -2.547 1.00 0.00 C ATOM 679 O GLY A 45 1.433 1.397 -3.616 1.00 0.00 O ATOM 0 HA2 GLY A 45 1.784 3.652 -1.850 1.00 0.00 H new ATOM 0 HA3 GLY A 45 0.075 3.449 -1.522 1.00 0.00 H new ATOM 683 N TYR A 46 0.563 0.985 -1.582 1.00 0.00 N ATOM 684 CA TYR A 46 0.636 -0.465 -1.724 1.00 0.00 C ATOM 685 C TYR A 46 -0.641 -1.126 -1.214 1.00 0.00 C ATOM 686 O TYR A 46 -1.211 -0.708 -0.205 1.00 0.00 O ATOM 687 CB TYR A 46 1.846 -1.013 -0.966 1.00 0.00 C ATOM 688 CG TYR A 46 3.172 -0.587 -1.553 1.00 0.00 C ATOM 689 CD1 TYR A 46 3.374 -0.574 -2.928 1.00 0.00 C ATOM 690 CD2 TYR A 46 4.223 -0.195 -0.733 1.00 0.00 C ATOM 691 CE1 TYR A 46 4.584 -0.186 -3.470 1.00 0.00 C ATOM 692 CE2 TYR A 46 5.437 0.195 -1.266 1.00 0.00 C ATOM 693 CZ TYR A 46 5.612 0.199 -2.634 1.00 0.00 C ATOM 694 OH TYR A 46 6.819 0.587 -3.169 1.00 0.00 O ATOM 0 H TYR A 46 0.177 1.303 -0.693 1.00 0.00 H new ATOM 0 HA TYR A 46 0.746 -0.696 -2.784 1.00 0.00 H new ATOM 0 HB2 TYR A 46 1.794 -0.682 0.071 1.00 0.00 H new ATOM 0 HB3 TYR A 46 1.795 -2.102 -0.956 1.00 0.00 H new ATOM 0 HD1 TYR A 46 2.570 -0.873 -3.585 1.00 0.00 H new ATOM 0 HD2 TYR A 46 4.089 -0.195 0.339 1.00 0.00 H new ATOM 0 HE1 TYR A 46 4.724 -0.184 -4.541 1.00 0.00 H new ATOM 0 HE2 TYR A 46 6.244 0.495 -0.615 1.00 0.00 H new ATOM 0 HH TYR A 46 6.672 0.987 -4.051 1.00 0.00 H new ATOM 704 N LYS A 47 -1.085 -2.161 -1.917 1.00 0.00 N ATOM 705 CA LYS A 47 -2.293 -2.884 -1.537 1.00 0.00 C ATOM 706 C LYS A 47 -2.170 -4.366 -1.876 1.00 0.00 C ATOM 707 O LYS A 47 -1.955 -4.733 -3.032 1.00 0.00 O ATOM 708 CB LYS A 47 -3.513 -2.288 -2.243 1.00 0.00 C ATOM 709 CG LYS A 47 -4.775 -3.117 -2.080 1.00 0.00 C ATOM 710 CD LYS A 47 -6.022 -2.292 -2.351 1.00 0.00 C ATOM 711 CE LYS A 47 -7.281 -3.145 -2.280 1.00 0.00 C ATOM 712 NZ LYS A 47 -7.343 -4.136 -3.388 1.00 0.00 N ATOM 0 H LYS A 47 -0.626 -2.519 -2.755 1.00 0.00 H new ATOM 0 HA LYS A 47 -2.421 -2.785 -0.459 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -3.694 -1.286 -1.854 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -3.292 -2.183 -3.305 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -4.744 -3.967 -2.762 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -4.818 -3.522 -1.069 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -6.089 -1.482 -1.625 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -5.948 -1.832 -3.336 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -7.312 -3.667 -1.324 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -8.159 -2.500 -2.320 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -8.299 -4.541 -3.438 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -7.119 -3.665 -4.288 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -6.654 -4.895 -3.214 1.00 0.00 H new ATOM 726 N CYS A 48 -2.309 -5.214 -0.863 1.00 0.00 N ATOM 727 CA CYS A 48 -2.215 -6.657 -1.053 1.00 0.00 C ATOM 728 C CYS A 48 -3.435 -7.188 -1.800 1.00 0.00 C ATOM 729 O CYS A 48 -4.565 -7.061 -1.332 1.00 0.00 O ATOM 730 CB CYS A 48 -2.083 -7.363 0.298 1.00 0.00 C ATOM 731 SG CYS A 48 -1.792 -9.157 0.173 1.00 0.00 S ATOM 0 H CYS A 48 -2.487 -4.927 0.099 1.00 0.00 H new ATOM 0 HA CYS A 48 -1.327 -6.862 -1.651 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -1.262 -6.910 0.854 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -2.991 -7.192 0.876 1.00 0.00 H new ATOM 0 HG CYS A 48 -1.129 -9.563 1.215 1.00 0.00 H new ATOM 736 N ARG A 49 -3.196 -7.783 -2.964 1.00 0.00 N ATOM 737 CA ARG A 49 -4.274 -8.333 -3.776 1.00 0.00 C ATOM 738 C ARG A 49 -4.698 -9.704 -3.261 1.00 0.00 C ATOM 739 O ARG A 49 -5.395 -10.448 -3.950 1.00 0.00 O ATOM 740 CB ARG A 49 -3.838 -8.437 -5.239 1.00 0.00 C ATOM 741 CG ARG A 49 -2.558 -9.235 -5.437 1.00 0.00 C ATOM 742 CD ARG A 49 -2.547 -9.945 -6.781 1.00 0.00 C ATOM 743 NE ARG A 49 -3.582 -10.973 -6.867 1.00 0.00 N ATOM 744 CZ ARG A 49 -4.097 -11.403 -8.012 1.00 0.00 C ATOM 745 NH1 ARG A 49 -3.678 -10.897 -9.164 1.00 0.00 N ATOM 746 NH2 ARG A 49 -5.036 -12.340 -8.009 1.00 0.00 N ATOM 0 H ARG A 49 -2.265 -7.896 -3.366 1.00 0.00 H new ATOM 0 HA ARG A 49 -5.128 -7.659 -3.706 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -4.638 -8.900 -5.816 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -3.696 -7.433 -5.640 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -1.698 -8.568 -5.369 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -2.457 -9.968 -4.636 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -2.694 -9.215 -7.577 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -1.570 -10.400 -6.942 1.00 0.00 H new ATOM 0 HE ARG A 49 -3.928 -11.383 -5.999 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -2.958 -10.175 -9.172 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -4.076 -11.230 -10.042 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -5.363 -12.731 -7.126 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -5.431 -12.669 -8.890 1.00 0.00 H new ATOM 760 N GLN A 50 -4.272 -10.032 -2.045 1.00 0.00 N ATOM 761 CA GLN A 50 -4.608 -11.314 -1.438 1.00 0.00 C ATOM 762 C GLN A 50 -5.542 -11.126 -0.248 1.00 0.00 C ATOM 763 O GLN A 50 -6.597 -11.757 -0.167 1.00 0.00 O ATOM 764 CB GLN A 50 -3.336 -12.040 -0.994 1.00 0.00 C ATOM 765 CG GLN A 50 -2.311 -12.205 -2.104 1.00 0.00 C ATOM 766 CD GLN A 50 -2.545 -13.451 -2.935 1.00 0.00 C ATOM 767 OE1 GLN A 50 -2.032 -14.526 -2.621 1.00 0.00 O ATOM 768 NE2 GLN A 50 -3.322 -13.314 -4.002 1.00 0.00 N ATOM 0 H GLN A 50 -3.694 -9.428 -1.461 1.00 0.00 H new ATOM 0 HA GLN A 50 -5.121 -11.918 -2.186 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -2.882 -11.489 -0.170 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -3.605 -13.024 -0.610 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -2.340 -11.330 -2.753 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -1.313 -12.246 -1.668 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -3.726 -12.405 -4.225 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -3.515 -14.118 -4.599 1.00 0.00 H new ATOM 777 N CYS A 51 -5.148 -10.255 0.675 1.00 0.00 N ATOM 778 CA CYS A 51 -5.949 -9.984 1.863 1.00 0.00 C ATOM 779 C CYS A 51 -6.613 -8.613 1.769 1.00 0.00 C ATOM 780 O CYS A 51 -7.524 -8.300 2.534 1.00 0.00 O ATOM 781 CB CYS A 51 -5.078 -10.056 3.119 1.00 0.00 C ATOM 782 SG CYS A 51 -3.716 -8.848 3.149 1.00 0.00 S ATOM 0 H CYS A 51 -4.278 -9.724 0.623 1.00 0.00 H new ATOM 0 HA CYS A 51 -6.729 -10.743 1.926 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -5.708 -9.899 3.995 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -4.661 -11.060 3.202 1.00 0.00 H new ATOM 0 HG CYS A 51 -2.950 -9.032 2.115 1.00 0.00 H new ATOM 787 N ASN A 52 -6.149 -7.800 0.826 1.00 0.00 N ATOM 788 CA ASN A 52 -6.698 -6.463 0.632 1.00 0.00 C ATOM 789 C ASN A 52 -6.247 -5.523 1.746 1.00 0.00 C ATOM 790 O ASN A 52 -7.069 -4.900 2.417 1.00 0.00 O ATOM 791 CB ASN A 52 -8.226 -6.517 0.583 1.00 0.00 C ATOM 792 CG ASN A 52 -8.738 -7.793 -0.059 1.00 0.00 C ATOM 793 OD1 ASN A 52 -8.054 -8.407 -0.878 1.00 0.00 O ATOM 794 ND2 ASN A 52 -9.949 -8.196 0.310 1.00 0.00 N ATOM 0 H ASN A 52 -5.394 -8.043 0.184 1.00 0.00 H new ATOM 0 HA ASN A 52 -6.325 -6.079 -0.317 1.00 0.00 H new ATOM 0 HB2 ASN A 52 -8.623 -6.438 1.595 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -8.600 -5.658 0.026 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -10.347 -9.046 -0.089 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -10.480 -7.655 0.992 1.00 0.00 H new ATOM 801 N ALA A 53 -4.935 -5.426 1.937 1.00 0.00 N ATOM 802 CA ALA A 53 -4.375 -4.562 2.968 1.00 0.00 C ATOM 803 C ALA A 53 -3.630 -3.383 2.351 1.00 0.00 C ATOM 804 O ALA A 53 -2.475 -3.511 1.947 1.00 0.00 O ATOM 805 CB ALA A 53 -3.450 -5.356 3.877 1.00 0.00 C ATOM 0 H ALA A 53 -4.240 -5.936 1.391 1.00 0.00 H new ATOM 0 HA ALA A 53 -5.199 -4.167 3.563 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -3.039 -4.698 4.642 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -4.010 -6.161 4.353 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -2.637 -5.780 3.288 1.00 0.00 H new ATOM 811 N ALA A 54 -4.300 -2.238 2.279 1.00 0.00 N ATOM 812 CA ALA A 54 -3.700 -1.036 1.711 1.00 0.00 C ATOM 813 C ALA A 54 -2.876 -0.290 2.754 1.00 0.00 C ATOM 814 O ALA A 54 -3.367 0.025 3.838 1.00 0.00 O ATOM 815 CB ALA A 54 -4.778 -0.128 1.139 1.00 0.00 C ATOM 0 H ALA A 54 -5.258 -2.117 2.607 1.00 0.00 H new ATOM 0 HA ALA A 54 -3.031 -1.339 0.906 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -4.316 0.765 0.718 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -5.322 -0.657 0.357 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -5.469 0.160 1.931 1.00 0.00 H new ATOM 821 N ILE A 55 -1.621 -0.009 2.419 1.00 0.00 N ATOM 822 CA ILE A 55 -0.729 0.702 3.327 1.00 0.00 C ATOM 823 C ILE A 55 0.155 1.688 2.571 1.00 0.00 C ATOM 824 O ILE A 55 0.094 1.777 1.344 1.00 0.00 O ATOM 825 CB ILE A 55 0.166 -0.274 4.115 1.00 0.00 C ATOM 826 CG1 ILE A 55 1.283 -0.812 3.217 1.00 0.00 C ATOM 827 CG2 ILE A 55 -0.663 -1.416 4.681 1.00 0.00 C ATOM 828 CD1 ILE A 55 2.325 -1.614 3.965 1.00 0.00 C ATOM 0 H ILE A 55 -1.199 -0.263 1.526 1.00 0.00 H new ATOM 0 HA ILE A 55 -1.361 1.249 4.027 1.00 0.00 H new ATOM 0 HB ILE A 55 0.620 0.264 4.947 1.00 0.00 H new ATOM 0 HG12 ILE A 55 0.844 -1.437 2.440 1.00 0.00 H new ATOM 0 HG13 ILE A 55 1.770 0.024 2.716 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -0.016 -2.096 5.235 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -1.425 -1.016 5.350 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -1.143 -1.956 3.865 1.00 0.00 H new ATOM 0 HD11 ILE A 55 3.085 -1.964 3.267 1.00 0.00 H new ATOM 0 HD12 ILE A 55 2.791 -0.986 4.725 1.00 0.00 H new ATOM 0 HD13 ILE A 55 1.850 -2.471 4.444 1.00 0.00 H new ATOM 840 N HIS A 56 0.977 2.426 3.310 1.00 0.00 N ATOM 841 CA HIS A 56 1.876 3.404 2.709 1.00 0.00 C ATOM 842 C HIS A 56 3.174 2.743 2.254 1.00 0.00 C ATOM 843 O HIS A 56 3.578 1.710 2.790 1.00 0.00 O ATOM 844 CB HIS A 56 2.182 4.525 3.703 1.00 0.00 C ATOM 845 CG HIS A 56 0.994 5.374 4.033 1.00 0.00 C ATOM 846 ND1 HIS A 56 0.103 5.064 5.040 1.00 0.00 N ATOM 847 CD2 HIS A 56 0.551 6.530 3.484 1.00 0.00 C ATOM 848 CE1 HIS A 56 -0.835 5.991 5.095 1.00 0.00 C ATOM 849 NE2 HIS A 56 -0.588 6.892 4.161 1.00 0.00 N ATOM 0 H HIS A 56 1.039 2.365 4.326 1.00 0.00 H new ATOM 0 HA HIS A 56 1.380 3.828 1.836 1.00 0.00 H new ATOM 0 HB2 HIS A 56 2.572 4.088 4.622 1.00 0.00 H new ATOM 0 HB3 HIS A 56 2.968 5.159 3.293 1.00 0.00 H new ATOM 0 HD2 HIS A 56 1.008 7.067 2.666 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -1.664 6.010 5.787 1.00 0.00 H new ATOM 0 HE2 HIS A 56 -1.151 7.721 3.973 1.00 0.00 H new ATOM 857 N LYS A 57 3.822 3.342 1.262 1.00 0.00 N ATOM 858 CA LYS A 57 5.073 2.813 0.734 1.00 0.00 C ATOM 859 C LYS A 57 6.113 2.668 1.841 1.00 0.00 C ATOM 860 O LYS A 57 7.036 1.861 1.740 1.00 0.00 O ATOM 861 CB LYS A 57 5.613 3.727 -0.370 1.00 0.00 C ATOM 862 CG LYS A 57 6.639 3.056 -1.266 1.00 0.00 C ATOM 863 CD LYS A 57 7.623 4.064 -1.837 1.00 0.00 C ATOM 864 CE LYS A 57 8.643 4.498 -0.796 1.00 0.00 C ATOM 865 NZ LYS A 57 9.622 3.417 -0.493 1.00 0.00 N ATOM 0 H LYS A 57 3.501 4.196 0.806 1.00 0.00 H new ATOM 0 HA LYS A 57 4.873 1.827 0.315 1.00 0.00 H new ATOM 0 HB2 LYS A 57 4.781 4.075 -0.982 1.00 0.00 H new ATOM 0 HB3 LYS A 57 6.063 4.608 0.087 1.00 0.00 H new ATOM 0 HG2 LYS A 57 7.180 2.299 -0.698 1.00 0.00 H new ATOM 0 HG3 LYS A 57 6.131 2.540 -2.081 1.00 0.00 H new ATOM 0 HD2 LYS A 57 8.138 3.627 -2.692 1.00 0.00 H new ATOM 0 HD3 LYS A 57 7.081 4.936 -2.203 1.00 0.00 H new ATOM 0 HE2 LYS A 57 9.175 5.379 -1.154 1.00 0.00 H new ATOM 0 HE3 LYS A 57 8.127 4.787 0.119 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 10.428 3.815 0.029 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 9.163 2.685 0.085 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 9.960 2.995 -1.382 1.00 0.00 H new ATOM 879 N LYS A 58 5.955 3.455 2.901 1.00 0.00 N ATOM 880 CA LYS A 58 6.877 3.414 4.030 1.00 0.00 C ATOM 881 C LYS A 58 6.364 2.475 5.116 1.00 0.00 C ATOM 882 O LYS A 58 7.148 1.875 5.853 1.00 0.00 O ATOM 883 CB LYS A 58 7.076 4.817 4.605 1.00 0.00 C ATOM 884 CG LYS A 58 5.870 5.337 5.368 1.00 0.00 C ATOM 885 CD LYS A 58 6.013 6.814 5.700 1.00 0.00 C ATOM 886 CE LYS A 58 5.577 7.691 4.537 1.00 0.00 C ATOM 887 NZ LYS A 58 5.253 9.076 4.978 1.00 0.00 N ATOM 0 H LYS A 58 5.196 4.129 3.001 1.00 0.00 H new ATOM 0 HA LYS A 58 7.835 3.037 3.671 1.00 0.00 H new ATOM 0 HB2 LYS A 58 7.940 4.809 5.269 1.00 0.00 H new ATOM 0 HB3 LYS A 58 7.305 5.505 3.791 1.00 0.00 H new ATOM 0 HG2 LYS A 58 4.969 5.182 4.775 1.00 0.00 H new ATOM 0 HG3 LYS A 58 5.747 4.767 6.289 1.00 0.00 H new ATOM 0 HD2 LYS A 58 5.414 7.050 6.580 1.00 0.00 H new ATOM 0 HD3 LYS A 58 7.051 7.032 5.953 1.00 0.00 H new ATOM 0 HE2 LYS A 58 6.370 7.724 3.790 1.00 0.00 H new ATOM 0 HE3 LYS A 58 4.704 7.249 4.056 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 4.960 9.642 4.156 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 4.479 9.047 5.672 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 6.093 9.507 5.414 1.00 0.00 H new ATOM 901 N CYS A 59 5.045 2.351 5.211 1.00 0.00 N ATOM 902 CA CYS A 59 4.427 1.484 6.207 1.00 0.00 C ATOM 903 C CYS A 59 4.729 0.017 5.914 1.00 0.00 C ATOM 904 O CYS A 59 4.563 -0.846 6.777 1.00 0.00 O ATOM 905 CB CYS A 59 2.914 1.708 6.240 1.00 0.00 C ATOM 906 SG CYS A 59 2.396 3.137 7.246 1.00 0.00 S ATOM 0 H CYS A 59 4.382 2.841 4.610 1.00 0.00 H new ATOM 0 HA CYS A 59 4.846 1.735 7.181 1.00 0.00 H new ATOM 0 HB2 CYS A 59 2.555 1.846 5.220 1.00 0.00 H new ATOM 0 HB3 CYS A 59 2.433 0.810 6.628 1.00 0.00 H new ATOM 0 HG CYS A 59 1.568 3.871 6.563 1.00 0.00 H new ATOM 911 N ILE A 60 5.171 -0.257 4.691 1.00 0.00 N ATOM 912 CA ILE A 60 5.497 -1.618 4.286 1.00 0.00 C ATOM 913 C ILE A 60 6.625 -2.192 5.137 1.00 0.00 C ATOM 914 O ILE A 60 6.638 -3.383 5.448 1.00 0.00 O ATOM 915 CB ILE A 60 5.907 -1.680 2.802 1.00 0.00 C ATOM 916 CG1 ILE A 60 5.548 -3.044 2.208 1.00 0.00 C ATOM 917 CG2 ILE A 60 7.396 -1.407 2.652 1.00 0.00 C ATOM 918 CD1 ILE A 60 5.771 -3.130 0.714 1.00 0.00 C ATOM 0 H ILE A 60 5.311 0.445 3.964 1.00 0.00 H new ATOM 0 HA ILE A 60 4.596 -2.214 4.432 1.00 0.00 H new ATOM 0 HB ILE A 60 5.360 -0.911 2.257 1.00 0.00 H new ATOM 0 HG12 ILE A 60 6.142 -3.814 2.701 1.00 0.00 H new ATOM 0 HG13 ILE A 60 4.502 -3.262 2.424 1.00 0.00 H new ATOM 0 HG21 ILE A 60 7.670 -1.454 1.598 1.00 0.00 H new ATOM 0 HG22 ILE A 60 7.625 -0.415 3.042 1.00 0.00 H new ATOM 0 HG23 ILE A 60 7.961 -2.155 3.208 1.00 0.00 H new ATOM 0 HD11 ILE A 60 5.496 -4.124 0.362 1.00 0.00 H new ATOM 0 HD12 ILE A 60 5.156 -2.384 0.211 1.00 0.00 H new ATOM 0 HD13 ILE A 60 6.822 -2.944 0.492 1.00 0.00 H new ATOM 930 N ASP A 61 7.569 -1.335 5.512 1.00 0.00 N ATOM 931 CA ASP A 61 8.700 -1.756 6.332 1.00 0.00 C ATOM 932 C ASP A 61 8.335 -1.736 7.813 1.00 0.00 C ATOM 933 O ASP A 61 9.177 -1.993 8.674 1.00 0.00 O ATOM 934 CB ASP A 61 9.905 -0.848 6.078 1.00 0.00 C ATOM 935 CG ASP A 61 10.220 -0.701 4.603 1.00 0.00 C ATOM 936 OD1 ASP A 61 10.689 -1.687 3.995 1.00 0.00 O ATOM 937 OD2 ASP A 61 9.996 0.398 4.055 1.00 0.00 O ATOM 0 H ASP A 61 7.574 -0.346 5.262 1.00 0.00 H new ATOM 0 HA ASP A 61 8.959 -2.778 6.055 1.00 0.00 H new ATOM 0 HB2 ASP A 61 9.711 0.136 6.505 1.00 0.00 H new ATOM 0 HB3 ASP A 61 10.776 -1.253 6.594 1.00 0.00 H new ATOM 942 N LYS A 62 7.075 -1.430 8.102 1.00 0.00 N ATOM 943 CA LYS A 62 6.597 -1.377 9.480 1.00 0.00 C ATOM 944 C LYS A 62 5.664 -2.547 9.777 1.00 0.00 C ATOM 945 O LYS A 62 5.608 -3.037 10.904 1.00 0.00 O ATOM 946 CB LYS A 62 5.873 -0.054 9.739 1.00 0.00 C ATOM 947 CG LYS A 62 6.739 1.170 9.501 1.00 0.00 C ATOM 948 CD LYS A 62 7.668 1.433 10.675 1.00 0.00 C ATOM 949 CE LYS A 62 8.109 2.888 10.722 1.00 0.00 C ATOM 950 NZ LYS A 62 9.032 3.151 11.861 1.00 0.00 N ATOM 0 H LYS A 62 6.366 -1.215 7.401 1.00 0.00 H new ATOM 0 HA LYS A 62 7.460 -1.447 10.142 1.00 0.00 H new ATOM 0 HB2 LYS A 62 4.995 0.002 9.096 1.00 0.00 H new ATOM 0 HB3 LYS A 62 5.515 -0.041 10.768 1.00 0.00 H new ATOM 0 HG2 LYS A 62 7.328 1.030 8.594 1.00 0.00 H new ATOM 0 HG3 LYS A 62 6.103 2.040 9.337 1.00 0.00 H new ATOM 0 HD2 LYS A 62 7.162 1.175 11.605 1.00 0.00 H new ATOM 0 HD3 LYS A 62 8.544 0.789 10.599 1.00 0.00 H new ATOM 0 HE2 LYS A 62 8.604 3.148 9.786 1.00 0.00 H new ATOM 0 HE3 LYS A 62 7.233 3.531 10.809 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 9.310 4.153 11.858 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 8.552 2.927 12.756 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 9.880 2.557 11.765 1.00 0.00 H new ATOM 964 N ILE A 63 4.934 -2.989 8.758 1.00 0.00 N ATOM 965 CA ILE A 63 4.006 -4.103 8.910 1.00 0.00 C ATOM 966 C ILE A 63 4.532 -5.123 9.916 1.00 0.00 C ATOM 967 O ILE A 63 5.726 -5.423 9.943 1.00 0.00 O ATOM 968 CB ILE A 63 3.749 -4.809 7.566 1.00 0.00 C ATOM 969 CG1 ILE A 63 3.034 -3.865 6.598 1.00 0.00 C ATOM 970 CG2 ILE A 63 2.931 -6.074 7.782 1.00 0.00 C ATOM 971 CD1 ILE A 63 2.851 -4.444 5.213 1.00 0.00 C ATOM 0 H ILE A 63 4.967 -2.593 7.819 1.00 0.00 H new ATOM 0 HA ILE A 63 3.068 -3.685 9.276 1.00 0.00 H new ATOM 0 HB ILE A 63 4.708 -5.089 7.129 1.00 0.00 H new ATOM 0 HG12 ILE A 63 2.057 -3.609 7.008 1.00 0.00 H new ATOM 0 HG13 ILE A 63 3.601 -2.937 6.523 1.00 0.00 H new ATOM 0 HG21 ILE A 63 2.757 -6.563 6.823 1.00 0.00 H new ATOM 0 HG22 ILE A 63 3.475 -6.751 8.441 1.00 0.00 H new ATOM 0 HG23 ILE A 63 1.975 -5.816 8.237 1.00 0.00 H new ATOM 0 HD11 ILE A 63 2.337 -3.720 4.581 1.00 0.00 H new ATOM 0 HD12 ILE A 63 3.826 -4.674 4.783 1.00 0.00 H new ATOM 0 HD13 ILE A 63 2.258 -5.356 5.276 1.00 0.00 H new