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= -0.0466 K(o=1.3,f=-0.11) USER MOD Set 1.2: A 48 CYS SG : rot 149:sc= 0.807 USER MOD Set 1.3: A 51 CYS SG : rot -49:sc= 0.554 USER MOD Set 2.1: A 31 CYS SG : rot 142:sc= -0.306 USER MOD Set 2.2: A 34 CYS SG : rot -48:sc= 0.455 USER MOD Set 2.3: A 56 HIS : no HD1:sc= 0.0669 K(o=-0.5,f=-4) USER MOD Set 2.4: A 59 CYS SG : rot 133:sc= -0.721 USER MOD Set 3.1: A 13 HIS :FLIP no HD1:sc= -1.53 F(o=-5!,f=-2.1) USER MOD Set 3.2: A 46 TYR OH : rot 30:sc= -0.62 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= -0.0913 K(o=-0.091,f=-1.3!) 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+ 157:sc= -0.0176 (180deg=-0.782) USER MOD Single : A 47 LYS NZ :NH3+ -177:sc= -0.526 (180deg=-0.539) USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 ASN : amide:sc= -0.573 X(o=-0.57,f=-0.92) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 4.879 -7.467 -7.730 1.00 0.00 N ATOM 138 CA ILE A 12 4.405 -7.955 -6.440 1.00 0.00 C ATOM 139 C ILE A 12 5.517 -7.924 -5.398 1.00 0.00 C ATOM 140 O ILE A 12 6.650 -8.324 -5.671 1.00 0.00 O ATOM 141 CB ILE A 12 3.857 -9.390 -6.548 1.00 0.00 C ATOM 142 CG1 ILE A 12 2.917 -9.512 -7.749 1.00 0.00 C ATOM 143 CG2 ILE A 12 3.139 -9.780 -5.265 1.00 0.00 C ATOM 144 CD1 ILE A 12 2.351 -10.902 -7.935 1.00 0.00 C ATOM 0 HA ILE A 12 3.600 -7.290 -6.128 1.00 0.00 H new ATOM 0 HB ILE A 12 4.694 -10.073 -6.695 1.00 0.00 H new ATOM 0 HG12 ILE A 12 2.095 -8.807 -7.629 1.00 0.00 H new ATOM 0 HG13 ILE A 12 3.455 -9.224 -8.652 1.00 0.00 H new ATOM 0 HG21 ILE A 12 2.757 -10.797 -5.356 1.00 0.00 H new ATOM 0 HG22 ILE A 12 3.835 -9.728 -4.428 1.00 0.00 H new ATOM 0 HG23 ILE A 12 2.309 -9.095 -5.090 1.00 0.00 H new ATOM 0 HD11 ILE A 12 1.694 -10.914 -8.805 1.00 0.00 H new ATOM 0 HD12 ILE A 12 3.166 -11.610 -8.087 1.00 0.00 H new ATOM 0 HD13 ILE A 12 1.784 -11.186 -7.048 1.00 0.00 H new ATOM 156 N HIS A 13 5.187 -7.449 -4.201 1.00 0.00 N ATOM 157 CA HIS A 13 6.159 -7.367 -3.116 1.00 0.00 C ATOM 158 C HIS A 13 5.960 -8.510 -2.124 1.00 0.00 C ATOM 159 O HIS A 13 5.021 -8.495 -1.327 1.00 0.00 O ATOM 160 CB HIS A 13 6.041 -6.024 -2.397 1.00 0.00 C ATOM 161 CG HIS A 13 5.979 -4.851 -3.326 1.00 0.00 C ATOM 162 ND1 HIS A 13 5.303 -4.674 -4.484 1.00 0.00 N flip ATOM 163 CD2 HIS A 13 6.673 -3.680 -3.105 1.00 0.00 C flip ATOM 164 CE1 HIS A 13 5.596 -3.411 -4.937 1.00 0.00 C flip ATOM 165 NE2 HIS A 13 6.423 -2.831 -4.087 1.00 0.00 N flip ATOM 0 H HIS A 13 4.254 -7.115 -3.958 1.00 0.00 H new ATOM 0 HA HIS A 13 7.157 -7.451 -3.546 1.00 0.00 H new ATOM 0 HB2 HIS A 13 5.146 -6.032 -1.775 1.00 0.00 H new ATOM 0 HB3 HIS A 13 6.893 -5.903 -1.728 1.00 0.00 H new ATOM 0 HD2 HIS A 13 7.320 -3.487 -2.262 1.00 0.00 H new ATOM 0 HE1 HIS A 13 5.212 -2.964 -5.842 1.00 0.00 H new ATOM 0 HE2 HIS A 13 6.804 -1.889 -4.173 1.00 0.00 H new ATOM 173 N TYR A 14 6.848 -9.495 -2.178 1.00 0.00 N ATOM 174 CA TYR A 14 6.767 -10.645 -1.286 1.00 0.00 C ATOM 175 C TYR A 14 7.276 -10.291 0.109 1.00 0.00 C ATOM 176 O TYR A 14 8.176 -10.944 0.638 1.00 0.00 O ATOM 177 CB TYR A 14 7.575 -11.815 -1.853 1.00 0.00 C ATOM 178 CG TYR A 14 6.787 -12.694 -2.796 1.00 0.00 C ATOM 179 CD1 TYR A 14 5.890 -12.144 -3.704 1.00 0.00 C ATOM 180 CD2 TYR A 14 6.937 -14.075 -2.779 1.00 0.00 C ATOM 181 CE1 TYR A 14 5.167 -12.944 -4.567 1.00 0.00 C ATOM 182 CE2 TYR A 14 6.219 -14.882 -3.639 1.00 0.00 C ATOM 183 CZ TYR A 14 5.335 -14.313 -4.531 1.00 0.00 C ATOM 184 OH TYR A 14 4.617 -15.114 -5.390 1.00 0.00 O ATOM 0 H TYR A 14 7.632 -9.521 -2.830 1.00 0.00 H new ATOM 0 HA TYR A 14 5.720 -10.938 -1.208 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.446 -11.423 -2.378 1.00 0.00 H new ATOM 0 HB3 TYR A 14 7.946 -12.423 -1.028 1.00 0.00 H new ATOM 0 HD1 TYR A 14 5.756 -11.073 -3.735 1.00 0.00 H new ATOM 0 HD2 TYR A 14 7.627 -14.525 -2.081 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.474 -12.500 -5.266 1.00 0.00 H new ATOM 0 HE2 TYR A 14 6.349 -15.954 -3.613 1.00 0.00 H new ATOM 0 HH TYR A 14 4.853 -16.053 -5.237 1.00 0.00 H new ATOM 194 N ILE A 15 6.692 -9.252 0.697 1.00 0.00 N ATOM 195 CA ILE A 15 7.084 -8.810 2.029 1.00 0.00 C ATOM 196 C ILE A 15 6.237 -9.486 3.104 1.00 0.00 C ATOM 197 O ILE A 15 5.028 -9.654 2.942 1.00 0.00 O ATOM 198 CB ILE A 15 6.957 -7.282 2.176 1.00 0.00 C ATOM 199 CG1 ILE A 15 8.241 -6.595 1.708 1.00 0.00 C ATOM 200 CG2 ILE A 15 6.648 -6.913 3.620 1.00 0.00 C ATOM 201 CD1 ILE A 15 8.206 -6.174 0.255 1.00 0.00 C ATOM 0 H ILE A 15 5.946 -8.701 0.272 1.00 0.00 H new ATOM 0 HA ILE A 15 8.128 -9.093 2.161 1.00 0.00 H new ATOM 0 HB ILE A 15 6.134 -6.938 1.549 1.00 0.00 H new ATOM 0 HG12 ILE A 15 8.420 -5.717 2.328 1.00 0.00 H new ATOM 0 HG13 ILE A 15 9.082 -7.271 1.862 1.00 0.00 H new ATOM 0 HG21 ILE A 15 6.561 -5.830 3.708 1.00 0.00 H new ATOM 0 HG22 ILE A 15 5.709 -7.378 3.922 1.00 0.00 H new ATOM 0 HG23 ILE A 15 7.452 -7.266 4.266 1.00 0.00 H new ATOM 0 HD11 ILE A 15 9.149 -5.694 -0.008 1.00 0.00 H new ATOM 0 HD12 ILE A 15 8.058 -7.051 -0.375 1.00 0.00 H new ATOM 0 HD13 ILE A 15 7.386 -5.473 0.099 1.00 0.00 H new ATOM 213 N LYS A 16 6.880 -9.869 4.202 1.00 0.00 N ATOM 214 CA LYS A 16 6.187 -10.522 5.305 1.00 0.00 C ATOM 215 C LYS A 16 5.241 -11.603 4.790 1.00 0.00 C ATOM 216 O LYS A 16 4.245 -11.927 5.435 1.00 0.00 O ATOM 217 CB LYS A 16 5.405 -9.494 6.125 1.00 0.00 C ATOM 218 CG LYS A 16 6.278 -8.410 6.734 1.00 0.00 C ATOM 219 CD LYS A 16 6.761 -8.797 8.121 1.00 0.00 C ATOM 220 CE LYS A 16 7.878 -7.883 8.598 1.00 0.00 C ATOM 221 NZ LYS A 16 8.716 -8.530 9.646 1.00 0.00 N ATOM 0 H LYS A 16 7.881 -9.738 4.351 1.00 0.00 H new ATOM 0 HA LYS A 16 6.936 -10.992 5.943 1.00 0.00 H new ATOM 0 HB2 LYS A 16 4.654 -9.028 5.487 1.00 0.00 H new ATOM 0 HB3 LYS A 16 4.870 -10.009 6.923 1.00 0.00 H new ATOM 0 HG2 LYS A 16 7.136 -8.226 6.087 1.00 0.00 H new ATOM 0 HG3 LYS A 16 5.716 -7.478 6.790 1.00 0.00 H new ATOM 0 HD2 LYS A 16 5.928 -8.752 8.823 1.00 0.00 H new ATOM 0 HD3 LYS A 16 7.113 -9.828 8.110 1.00 0.00 H new ATOM 0 HE2 LYS A 16 8.506 -7.605 7.752 1.00 0.00 H new ATOM 0 HE3 LYS A 16 7.450 -6.962 8.993 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 9.466 -7.874 9.945 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 8.122 -8.773 10.465 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 9.146 -9.396 9.262 1.00 0.00 H new ATOM 235 N ASN A 17 5.561 -12.157 3.625 1.00 0.00 N ATOM 236 CA ASN A 17 4.739 -13.201 3.024 1.00 0.00 C ATOM 237 C ASN A 17 3.461 -12.615 2.432 1.00 0.00 C ATOM 238 O ASN A 17 2.401 -13.241 2.473 1.00 0.00 O ATOM 239 CB ASN A 17 4.391 -14.267 4.065 1.00 0.00 C ATOM 240 CG ASN A 17 4.233 -15.645 3.450 1.00 0.00 C ATOM 241 OD1 ASN A 17 4.942 -16.001 2.509 1.00 0.00 O ATOM 242 ND2 ASN A 17 3.302 -16.427 3.983 1.00 0.00 N ATOM 0 H ASN A 17 6.383 -11.901 3.079 1.00 0.00 H new ATOM 0 HA ASN A 17 5.312 -13.662 2.219 1.00 0.00 H new ATOM 0 HB2 ASN A 17 5.172 -14.298 4.824 1.00 0.00 H new ATOM 0 HB3 ASN A 17 3.466 -13.989 4.570 1.00 0.00 H new ATOM 0 HD21 ASN A 17 3.151 -17.365 3.613 1.00 0.00 H new ATOM 0 HD22 ASN A 17 2.738 -16.089 4.763 1.00 0.00 H new ATOM 249 N HIS A 18 3.568 -11.410 1.883 1.00 0.00 N ATOM 250 CA HIS A 18 2.420 -10.739 1.281 1.00 0.00 C ATOM 251 C HIS A 18 2.604 -10.596 -0.227 1.00 0.00 C ATOM 252 O HIS A 18 3.584 -11.081 -0.791 1.00 0.00 O ATOM 253 CB HIS A 18 2.218 -9.362 1.914 1.00 0.00 C ATOM 254 CG HIS A 18 1.485 -9.406 3.220 1.00 0.00 C ATOM 255 ND1 HIS A 18 0.124 -9.216 3.326 1.00 0.00 N ATOM 256 CD2 HIS A 18 1.932 -9.621 4.479 1.00 0.00 C ATOM 257 CE1 HIS A 18 -0.235 -9.310 4.594 1.00 0.00 C ATOM 258 NE2 HIS A 18 0.844 -9.557 5.314 1.00 0.00 N ATOM 0 H HIS A 18 4.437 -10.878 1.842 1.00 0.00 H new ATOM 0 HA HIS A 18 1.536 -11.349 1.466 1.00 0.00 H new ATOM 0 HB2 HIS A 18 3.191 -8.896 2.068 1.00 0.00 H new ATOM 0 HB3 HIS A 18 1.667 -8.728 1.219 1.00 0.00 H new ATOM 0 HD2 HIS A 18 2.954 -9.808 4.772 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -1.239 -9.203 4.976 1.00 0.00 H new ATOM 0 HE2 HIS A 18 0.866 -9.680 6.326 1.00 0.00 H new ATOM 266 N GLU A 19 1.655 -9.927 -0.873 1.00 0.00 N ATOM 267 CA GLU A 19 1.712 -9.722 -2.316 1.00 0.00 C ATOM 268 C GLU A 19 1.390 -8.274 -2.672 1.00 0.00 C ATOM 269 O GLU A 19 0.960 -7.979 -3.788 1.00 0.00 O ATOM 270 CB GLU A 19 0.736 -10.662 -3.026 1.00 0.00 C ATOM 271 CG GLU A 19 1.309 -12.044 -3.295 1.00 0.00 C ATOM 272 CD GLU A 19 0.646 -12.732 -4.472 1.00 0.00 C ATOM 273 OE1 GLU A 19 0.244 -12.028 -5.422 1.00 0.00 O ATOM 274 OE2 GLU A 19 0.528 -13.974 -4.444 1.00 0.00 O ATOM 0 H GLU A 19 0.838 -9.518 -0.421 1.00 0.00 H new ATOM 0 HA GLU A 19 2.726 -9.944 -2.649 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.164 -10.763 -2.420 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.435 -10.212 -3.972 1.00 0.00 H new ATOM 0 HG2 GLU A 19 2.379 -11.959 -3.485 1.00 0.00 H new ATOM 0 HG3 GLU A 19 1.191 -12.662 -2.405 1.00 0.00 H new ATOM 281 N PHE A 20 1.600 -7.374 -1.718 1.00 0.00 N ATOM 282 CA PHE A 20 1.331 -5.956 -1.930 1.00 0.00 C ATOM 283 C PHE A 20 1.667 -5.547 -3.360 1.00 0.00 C ATOM 284 O PHE A 20 2.838 -5.437 -3.726 1.00 0.00 O ATOM 285 CB PHE A 20 2.137 -5.110 -0.942 1.00 0.00 C ATOM 286 CG PHE A 20 1.806 -5.389 0.496 1.00 0.00 C ATOM 287 CD1 PHE A 20 0.533 -5.151 0.987 1.00 0.00 C ATOM 288 CD2 PHE A 20 2.769 -5.892 1.357 1.00 0.00 C ATOM 289 CE1 PHE A 20 0.227 -5.406 2.311 1.00 0.00 C ATOM 290 CE2 PHE A 20 2.468 -6.150 2.681 1.00 0.00 C ATOM 291 CZ PHE A 20 1.195 -5.908 3.158 1.00 0.00 C ATOM 0 H PHE A 20 1.956 -7.601 -0.789 1.00 0.00 H new ATOM 0 HA PHE A 20 0.268 -5.784 -1.762 1.00 0.00 H new ATOM 0 HB2 PHE A 20 3.200 -5.291 -1.104 1.00 0.00 H new ATOM 0 HB3 PHE A 20 1.958 -4.055 -1.149 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -0.229 -4.762 0.328 1.00 0.00 H new ATOM 0 HD2 PHE A 20 3.766 -6.084 0.989 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.769 -5.213 2.682 1.00 0.00 H new ATOM 0 HE2 PHE A 20 3.228 -6.541 3.342 1.00 0.00 H new ATOM 0 HZ PHE A 20 0.957 -6.111 4.192 1.00 0.00 H new ATOM 301 N ILE A 21 0.634 -5.324 -4.164 1.00 0.00 N ATOM 302 CA ILE A 21 0.818 -4.927 -5.554 1.00 0.00 C ATOM 303 C ILE A 21 0.600 -3.428 -5.732 1.00 0.00 C ATOM 304 O ILE A 21 -0.441 -2.894 -5.353 1.00 0.00 O ATOM 305 CB ILE A 21 -0.139 -5.688 -6.490 1.00 0.00 C ATOM 306 CG1 ILE A 21 0.393 -7.096 -6.764 1.00 0.00 C ATOM 307 CG2 ILE A 21 -0.326 -4.924 -7.792 1.00 0.00 C ATOM 308 CD1 ILE A 21 -0.361 -7.826 -7.853 1.00 0.00 C ATOM 0 H ILE A 21 -0.341 -5.412 -3.876 1.00 0.00 H new ATOM 0 HA ILE A 21 1.846 -5.176 -5.819 1.00 0.00 H new ATOM 0 HB ILE A 21 -1.109 -5.775 -6.000 1.00 0.00 H new ATOM 0 HG12 ILE A 21 1.445 -7.030 -7.043 1.00 0.00 H new ATOM 0 HG13 ILE A 21 0.343 -7.680 -5.845 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -1.005 -5.475 -8.443 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -0.745 -3.940 -7.580 1.00 0.00 H new ATOM 0 HG23 ILE A 21 0.638 -4.809 -8.288 1.00 0.00 H new ATOM 0 HD11 ILE A 21 0.071 -8.817 -7.993 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.408 -7.924 -7.568 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.290 -7.264 -8.784 1.00 0.00 H new ATOM 320 N ALA A 22 1.589 -2.756 -6.311 1.00 0.00 N ATOM 321 CA ALA A 22 1.503 -1.320 -6.542 1.00 0.00 C ATOM 322 C ALA A 22 0.172 -0.945 -7.184 1.00 0.00 C ATOM 323 O ALA A 22 -0.182 -1.455 -8.248 1.00 0.00 O ATOM 324 CB ALA A 22 2.661 -0.856 -7.414 1.00 0.00 C ATOM 0 H ALA A 22 2.459 -3.183 -6.629 1.00 0.00 H new ATOM 0 HA ALA A 22 1.564 -0.818 -5.577 1.00 0.00 H new ATOM 0 HB1 ALA A 22 2.585 0.219 -7.579 1.00 0.00 H new ATOM 0 HB2 ALA A 22 3.604 -1.081 -6.916 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.625 -1.373 -8.373 1.00 0.00 H new ATOM 330 N THR A 23 -0.565 -0.052 -6.530 1.00 0.00 N ATOM 331 CA THR A 23 -1.859 0.389 -7.036 1.00 0.00 C ATOM 332 C THR A 23 -2.093 1.864 -6.733 1.00 0.00 C ATOM 333 O THR A 23 -1.654 2.375 -5.703 1.00 0.00 O ATOM 334 CB THR A 23 -3.009 -0.437 -6.431 1.00 0.00 C ATOM 335 OG1 THR A 23 -4.154 -0.384 -7.289 1.00 0.00 O ATOM 336 CG2 THR A 23 -3.380 0.083 -5.049 1.00 0.00 C ATOM 0 H THR A 23 -0.287 0.380 -5.649 1.00 0.00 H new ATOM 0 HA THR A 23 -1.844 0.241 -8.116 1.00 0.00 H new ATOM 0 HB THR A 23 -2.674 -1.470 -6.336 1.00 0.00 H new ATOM 0 HG1 THR A 23 -4.880 -0.913 -6.898 1.00 0.00 H new ATOM 0 HG21 THR A 23 -4.194 -0.516 -4.641 1.00 0.00 H new ATOM 0 HG22 THR A 23 -2.514 0.015 -4.390 1.00 0.00 H new ATOM 0 HG23 THR A 23 -3.697 1.123 -5.125 1.00 0.00 H new ATOM 344 N PHE A 24 -2.788 2.546 -7.638 1.00 0.00 N ATOM 345 CA PHE A 24 -3.081 3.965 -7.468 1.00 0.00 C ATOM 346 C PHE A 24 -4.410 4.162 -6.745 1.00 0.00 C ATOM 347 O PHE A 24 -5.443 3.638 -7.165 1.00 0.00 O ATOM 348 CB PHE A 24 -3.117 4.666 -8.828 1.00 0.00 C ATOM 349 CG PHE A 24 -2.962 6.158 -8.736 1.00 0.00 C ATOM 350 CD1 PHE A 24 -1.715 6.726 -8.534 1.00 0.00 C ATOM 351 CD2 PHE A 24 -4.064 6.990 -8.852 1.00 0.00 C ATOM 352 CE1 PHE A 24 -1.569 8.098 -8.450 1.00 0.00 C ATOM 353 CE2 PHE A 24 -3.923 8.363 -8.770 1.00 0.00 C ATOM 354 CZ PHE A 24 -2.675 8.918 -8.567 1.00 0.00 C ATOM 0 H PHE A 24 -3.159 2.139 -8.497 1.00 0.00 H new ATOM 0 HA PHE A 24 -2.289 4.405 -6.862 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -2.322 4.264 -9.457 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -4.061 4.436 -9.322 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -0.847 6.090 -8.441 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -5.043 6.562 -9.008 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -0.591 8.529 -8.293 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -4.789 9.001 -8.865 1.00 0.00 H new ATOM 0 HZ PHE A 24 -2.564 9.990 -8.500 1.00 0.00 H new ATOM 436 N PHE A 30 -8.138 4.000 3.927 1.00 0.00 N ATOM 437 CA PHE A 30 -7.758 3.852 5.327 1.00 0.00 C ATOM 438 C PHE A 30 -6.615 2.853 5.478 1.00 0.00 C ATOM 439 O PHE A 30 -6.814 1.643 5.369 1.00 0.00 O ATOM 440 CB PHE A 30 -8.961 3.396 6.157 1.00 0.00 C ATOM 441 CG PHE A 30 -8.580 2.723 7.445 1.00 0.00 C ATOM 442 CD1 PHE A 30 -8.336 3.468 8.587 1.00 0.00 C ATOM 443 CD2 PHE A 30 -8.466 1.343 7.513 1.00 0.00 C ATOM 444 CE1 PHE A 30 -7.984 2.851 9.772 1.00 0.00 C ATOM 445 CE2 PHE A 30 -8.115 0.720 8.695 1.00 0.00 C ATOM 446 CZ PHE A 30 -7.875 1.476 9.826 1.00 0.00 C ATOM 0 HA PHE A 30 -7.419 4.822 5.691 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -9.587 4.260 6.379 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -9.564 2.710 5.562 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -8.422 4.544 8.551 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -8.654 0.748 6.631 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -7.794 3.444 10.655 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -8.028 -0.356 8.735 1.00 0.00 H new ATOM 0 HZ PHE A 30 -7.602 0.992 10.752 1.00 0.00 H new ATOM 456 N CYS A 31 -5.417 3.369 5.729 1.00 0.00 N ATOM 457 CA CYS A 31 -4.239 2.524 5.894 1.00 0.00 C ATOM 458 C CYS A 31 -4.447 1.515 7.018 1.00 0.00 C ATOM 459 O CYS A 31 -5.343 1.671 7.849 1.00 0.00 O ATOM 460 CB CYS A 31 -3.007 3.383 6.185 1.00 0.00 C ATOM 461 SG CYS A 31 -1.453 2.438 6.301 1.00 0.00 S ATOM 0 H CYS A 31 -5.235 4.368 5.823 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.081 1.977 4.964 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -2.906 4.133 5.400 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.164 3.920 7.121 1.00 0.00 H new ATOM 0 HG CYS A 31 -0.487 3.123 5.764 1.00 0.00 H new ATOM 466 N SER A 32 -3.614 0.479 7.038 1.00 0.00 N ATOM 467 CA SER A 32 -3.709 -0.558 8.058 1.00 0.00 C ATOM 468 C SER A 32 -2.586 -0.418 9.082 1.00 0.00 C ATOM 469 O SER A 32 -2.802 -0.575 10.284 1.00 0.00 O ATOM 470 CB SER A 32 -3.655 -1.945 7.413 1.00 0.00 C ATOM 471 OG SER A 32 -3.865 -2.964 8.375 1.00 0.00 O ATOM 0 H SER A 32 -2.866 0.336 6.359 1.00 0.00 H new ATOM 0 HA SER A 32 -4.663 -0.440 8.572 1.00 0.00 H new ATOM 0 HB2 SER A 32 -4.412 -2.016 6.632 1.00 0.00 H new ATOM 0 HB3 SER A 32 -2.687 -2.088 6.932 1.00 0.00 H new ATOM 0 HG SER A 32 -3.827 -3.840 7.937 1.00 0.00 H new ATOM 477 N VAL A 33 -1.385 -0.122 8.596 1.00 0.00 N ATOM 478 CA VAL A 33 -0.227 0.042 9.467 1.00 0.00 C ATOM 479 C VAL A 33 -0.378 1.271 10.357 1.00 0.00 C ATOM 480 O VAL A 33 -0.537 1.154 11.573 1.00 0.00 O ATOM 481 CB VAL A 33 1.075 0.168 8.652 1.00 0.00 C ATOM 482 CG1 VAL A 33 2.187 0.751 9.511 1.00 0.00 C ATOM 483 CG2 VAL A 33 1.481 -1.184 8.085 1.00 0.00 C ATOM 0 H VAL A 33 -1.188 0.009 7.604 1.00 0.00 H new ATOM 0 HA VAL A 33 -0.171 -0.850 10.091 1.00 0.00 H new ATOM 0 HB VAL A 33 0.898 0.847 7.818 1.00 0.00 H new ATOM 0 HG11 VAL A 33 3.099 0.833 8.919 1.00 0.00 H new ATOM 0 HG12 VAL A 33 1.894 1.740 9.864 1.00 0.00 H new ATOM 0 HG13 VAL A 33 2.366 0.099 10.366 1.00 0.00 H new ATOM 0 HG21 VAL A 33 2.402 -1.077 7.512 1.00 0.00 H new ATOM 0 HG22 VAL A 33 1.641 -1.888 8.902 1.00 0.00 H new ATOM 0 HG23 VAL A 33 0.691 -1.558 7.434 1.00 0.00 H new ATOM 493 N CYS A 34 -0.327 2.448 9.745 1.00 0.00 N ATOM 494 CA CYS A 34 -0.458 3.700 10.480 1.00 0.00 C ATOM 495 C CYS A 34 -1.927 4.053 10.695 1.00 0.00 C ATOM 496 O CYS A 34 -2.292 4.648 11.709 1.00 0.00 O ATOM 497 CB CYS A 34 0.246 4.832 9.730 1.00 0.00 C ATOM 498 SG CYS A 34 -0.589 5.338 8.193 1.00 0.00 S ATOM 0 H CYS A 34 -0.196 2.562 8.740 1.00 0.00 H new ATOM 0 HA CYS A 34 0.013 3.572 11.455 1.00 0.00 H new ATOM 0 HB2 CYS A 34 0.325 5.696 10.389 1.00 0.00 H new ATOM 0 HB3 CYS A 34 1.263 4.519 9.492 1.00 0.00 H new ATOM 0 HG CYS A 34 -0.884 4.284 7.492 1.00 0.00 H new ATOM 503 N LYS A 35 -2.766 3.683 9.733 1.00 0.00 N ATOM 504 CA LYS A 35 -4.195 3.958 9.816 1.00 0.00 C ATOM 505 C LYS A 35 -4.470 5.452 9.677 1.00 0.00 C ATOM 506 O LYS A 35 -5.208 6.034 10.473 1.00 0.00 O ATOM 507 CB LYS A 35 -4.758 3.447 11.143 1.00 0.00 C ATOM 508 CG LYS A 35 -4.345 2.022 11.471 1.00 0.00 C ATOM 509 CD LYS A 35 -5.359 1.341 12.375 1.00 0.00 C ATOM 510 CE LYS A 35 -5.019 1.544 13.844 1.00 0.00 C ATOM 511 NZ LYS A 35 -5.250 2.950 14.278 1.00 0.00 N ATOM 0 H LYS A 35 -2.480 3.191 8.886 1.00 0.00 H new ATOM 0 HA LYS A 35 -4.688 3.437 8.995 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -4.428 4.106 11.946 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -5.846 3.503 11.112 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -4.238 1.452 10.548 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -3.369 2.028 11.957 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -6.354 1.738 12.172 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -5.390 0.275 12.151 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -5.624 0.872 14.453 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -3.976 1.278 14.015 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -5.390 2.977 15.308 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -4.425 3.531 14.026 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -6.096 3.325 13.803 1.00 0.00 H new ATOM 676 N GLY A 45 0.645 4.130 -3.347 1.00 0.00 N ATOM 677 CA GLY A 45 0.949 3.333 -2.174 1.00 0.00 C ATOM 678 C GLY A 45 1.050 1.854 -2.488 1.00 0.00 C ATOM 679 O GLY A 45 1.574 1.467 -3.533 1.00 0.00 O ATOM 0 HA2 GLY A 45 1.889 3.674 -1.740 1.00 0.00 H new ATOM 0 HA3 GLY A 45 0.176 3.490 -1.422 1.00 0.00 H new ATOM 683 N TYR A 46 0.547 1.023 -1.581 1.00 0.00 N ATOM 684 CA TYR A 46 0.586 -0.423 -1.764 1.00 0.00 C ATOM 685 C TYR A 46 -0.702 -1.070 -1.263 1.00 0.00 C ATOM 686 O TYR A 46 -1.281 -0.640 -0.266 1.00 0.00 O ATOM 687 CB TYR A 46 1.788 -1.019 -1.031 1.00 0.00 C ATOM 688 CG TYR A 46 3.119 -0.625 -1.632 1.00 0.00 C ATOM 689 CD1 TYR A 46 3.305 -0.607 -3.009 1.00 0.00 C ATOM 690 CD2 TYR A 46 4.191 -0.271 -0.822 1.00 0.00 C ATOM 691 CE1 TYR A 46 4.519 -0.248 -3.561 1.00 0.00 C ATOM 692 CE2 TYR A 46 5.408 0.091 -1.365 1.00 0.00 C ATOM 693 CZ TYR A 46 5.568 0.101 -2.735 1.00 0.00 C ATOM 694 OH TYR A 46 6.779 0.459 -3.282 1.00 0.00 O ATOM 0 H TYR A 46 0.108 1.326 -0.712 1.00 0.00 H new ATOM 0 HA TYR A 46 0.683 -0.626 -2.831 1.00 0.00 H new ATOM 0 HB2 TYR A 46 1.761 -0.702 0.011 1.00 0.00 H new ATOM 0 HB3 TYR A 46 1.704 -2.106 -1.036 1.00 0.00 H new ATOM 0 HD1 TYR A 46 2.486 -0.878 -3.659 1.00 0.00 H new ATOM 0 HD2 TYR A 46 4.070 -0.279 0.251 1.00 0.00 H new ATOM 0 HE1 TYR A 46 4.647 -0.240 -4.633 1.00 0.00 H new ATOM 0 HE2 TYR A 46 6.230 0.365 -0.720 1.00 0.00 H new ATOM 0 HH TYR A 46 6.633 0.870 -4.159 1.00 0.00 H new ATOM 704 N LYS A 47 -1.145 -2.109 -1.962 1.00 0.00 N ATOM 705 CA LYS A 47 -2.361 -2.820 -1.589 1.00 0.00 C ATOM 706 C LYS A 47 -2.247 -4.305 -1.918 1.00 0.00 C ATOM 707 O LYS A 47 -2.017 -4.682 -3.068 1.00 0.00 O ATOM 708 CB LYS A 47 -3.569 -2.220 -2.312 1.00 0.00 C ATOM 709 CG LYS A 47 -4.846 -3.025 -2.138 1.00 0.00 C ATOM 710 CD LYS A 47 -6.080 -2.170 -2.368 1.00 0.00 C ATOM 711 CE LYS A 47 -7.303 -2.761 -1.684 1.00 0.00 C ATOM 712 NZ LYS A 47 -7.186 -2.715 -0.201 1.00 0.00 N ATOM 0 H LYS A 47 -0.679 -2.478 -2.791 1.00 0.00 H new ATOM 0 HA LYS A 47 -2.498 -2.713 -0.513 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -3.735 -1.207 -1.944 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -3.342 -2.140 -3.375 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -4.847 -3.862 -2.836 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -4.877 -3.447 -1.134 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -5.902 -1.163 -1.991 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -6.268 -2.081 -3.438 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -8.193 -2.214 -1.995 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -7.435 -3.794 -2.006 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -8.016 -3.173 0.227 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -6.324 -3.215 0.095 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -7.137 -1.725 0.113 1.00 0.00 H new ATOM 726 N CYS A 48 -2.411 -5.146 -0.901 1.00 0.00 N ATOM 727 CA CYS A 48 -2.326 -6.591 -1.082 1.00 0.00 C ATOM 728 C CYS A 48 -3.553 -7.119 -1.819 1.00 0.00 C ATOM 729 O CYS A 48 -4.684 -6.950 -1.362 1.00 0.00 O ATOM 730 CB CYS A 48 -2.192 -7.288 0.274 1.00 0.00 C ATOM 731 SG CYS A 48 -1.593 -9.005 0.171 1.00 0.00 S ATOM 0 H CYS A 48 -2.603 -4.852 0.056 1.00 0.00 H new ATOM 0 HA CYS A 48 -1.442 -6.807 -1.683 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -1.509 -6.713 0.900 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -3.162 -7.282 0.771 1.00 0.00 H new ATOM 0 HG CYS A 48 -0.904 -9.289 1.236 1.00 0.00 H new ATOM 736 N ARG A 49 -3.320 -7.759 -2.960 1.00 0.00 N ATOM 737 CA ARG A 49 -4.406 -8.311 -3.761 1.00 0.00 C ATOM 738 C ARG A 49 -4.930 -9.606 -3.147 1.00 0.00 C ATOM 739 O ARG A 49 -5.732 -10.313 -3.756 1.00 0.00 O ATOM 740 CB ARG A 49 -3.933 -8.569 -5.193 1.00 0.00 C ATOM 741 CG ARG A 49 -2.555 -9.207 -5.273 1.00 0.00 C ATOM 742 CD ARG A 49 -2.372 -9.975 -6.574 1.00 0.00 C ATOM 743 NE ARG A 49 -3.287 -11.109 -6.673 1.00 0.00 N ATOM 744 CZ ARG A 49 -3.360 -11.903 -7.735 1.00 0.00 C ATOM 745 NH1 ARG A 49 -2.577 -11.687 -8.783 1.00 0.00 N ATOM 746 NH2 ARG A 49 -4.219 -12.914 -7.752 1.00 0.00 N ATOM 0 H ARG A 49 -2.390 -7.908 -3.350 1.00 0.00 H new ATOM 0 HA ARG A 49 -5.217 -7.583 -3.779 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -4.653 -9.216 -5.694 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -3.919 -7.625 -5.738 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -1.790 -8.435 -5.194 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -2.415 -9.881 -4.428 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -2.534 -9.304 -7.417 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -1.344 -10.331 -6.643 1.00 0.00 H new ATOM 0 HE ARG A 49 -3.903 -11.302 -5.884 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -1.917 -10.910 -8.775 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -2.635 -12.298 -9.597 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -4.825 -13.082 -6.949 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -4.274 -13.523 -8.568 1.00 0.00 H new ATOM 760 N GLN A 50 -4.470 -9.911 -1.938 1.00 0.00 N ATOM 761 CA GLN A 50 -4.891 -11.121 -1.243 1.00 0.00 C ATOM 762 C GLN A 50 -5.804 -10.785 -0.068 1.00 0.00 C ATOM 763 O GLN A 50 -6.989 -11.117 -0.074 1.00 0.00 O ATOM 764 CB GLN A 50 -3.672 -11.901 -0.749 1.00 0.00 C ATOM 765 CG GLN A 50 -2.687 -12.254 -1.852 1.00 0.00 C ATOM 766 CD GLN A 50 -1.950 -13.551 -1.583 1.00 0.00 C ATOM 767 OE1 GLN A 50 -2.054 -14.509 -2.351 1.00 0.00 O ATOM 768 NE2 GLN A 50 -1.198 -13.590 -0.490 1.00 0.00 N ATOM 0 H GLN A 50 -3.806 -9.336 -1.420 1.00 0.00 H new ATOM 0 HA GLN A 50 -5.448 -11.739 -1.948 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -3.158 -11.312 0.011 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -4.009 -12.819 -0.267 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -3.221 -12.334 -2.799 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -1.964 -11.446 -1.961 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -1.140 -12.774 0.119 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -0.678 -14.436 -0.259 1.00 0.00 H new ATOM 777 N CYS A 51 -5.244 -10.122 0.939 1.00 0.00 N ATOM 778 CA CYS A 51 -6.007 -9.741 2.122 1.00 0.00 C ATOM 779 C CYS A 51 -6.659 -8.374 1.931 1.00 0.00 C ATOM 780 O CYS A 51 -7.519 -7.971 2.713 1.00 0.00 O ATOM 781 CB CYS A 51 -5.100 -9.719 3.354 1.00 0.00 C ATOM 782 SG CYS A 51 -3.563 -8.767 3.128 1.00 0.00 S ATOM 0 H CYS A 51 -4.265 -9.838 0.959 1.00 0.00 H new ATOM 0 HA CYS A 51 -6.793 -10.481 2.272 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -5.655 -9.299 4.193 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -4.844 -10.744 3.622 1.00 0.00 H new ATOM 0 HG CYS A 51 -2.993 -9.121 2.015 1.00 0.00 H new ATOM 787 N ASN A 52 -6.243 -7.667 0.885 1.00 0.00 N ATOM 788 CA ASN A 52 -6.784 -6.346 0.592 1.00 0.00 C ATOM 789 C ASN A 52 -6.382 -5.341 1.667 1.00 0.00 C ATOM 790 O ASN A 52 -7.223 -4.623 2.207 1.00 0.00 O ATOM 791 CB ASN A 52 -8.309 -6.410 0.483 1.00 0.00 C ATOM 792 CG ASN A 52 -8.789 -7.696 -0.162 1.00 0.00 C ATOM 793 OD1 ASN A 52 -9.237 -8.617 0.521 1.00 0.00 O ATOM 794 ND2 ASN A 52 -8.697 -7.764 -1.485 1.00 0.00 N ATOM 0 H ASN A 52 -5.533 -7.987 0.227 1.00 0.00 H new ATOM 0 HA ASN A 52 -6.371 -6.015 -0.361 1.00 0.00 H new ATOM 0 HB2 ASN A 52 -8.746 -6.321 1.478 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -8.665 -5.560 -0.099 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -9.004 -8.604 -1.975 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -8.319 -6.976 -2.011 1.00 0.00 H new ATOM 801 N ALA A 53 -5.090 -5.296 1.973 1.00 0.00 N ATOM 802 CA ALA A 53 -4.575 -4.378 2.982 1.00 0.00 C ATOM 803 C ALA A 53 -3.791 -3.239 2.339 1.00 0.00 C ATOM 804 O ALA A 53 -2.645 -3.417 1.927 1.00 0.00 O ATOM 805 CB ALA A 53 -3.702 -5.125 3.979 1.00 0.00 C ATOM 0 H ALA A 53 -4.380 -5.885 1.537 1.00 0.00 H new ATOM 0 HA ALA A 53 -5.424 -3.946 3.512 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -3.324 -4.427 4.726 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -4.291 -5.899 4.470 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -2.864 -5.585 3.456 1.00 0.00 H new ATOM 811 N ALA A 54 -4.417 -2.070 2.254 1.00 0.00 N ATOM 812 CA ALA A 54 -3.777 -0.902 1.662 1.00 0.00 C ATOM 813 C ALA A 54 -2.914 -0.171 2.684 1.00 0.00 C ATOM 814 O ALA A 54 -3.397 0.233 3.742 1.00 0.00 O ATOM 815 CB ALA A 54 -4.825 0.038 1.086 1.00 0.00 C ATOM 0 H ALA A 54 -5.367 -1.907 2.588 1.00 0.00 H new ATOM 0 HA ALA A 54 -3.128 -1.244 0.856 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -4.333 0.906 0.647 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -5.397 -0.482 0.318 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -5.497 0.364 1.880 1.00 0.00 H new ATOM 821 N ILE A 55 -1.636 -0.006 2.363 1.00 0.00 N ATOM 822 CA ILE A 55 -0.706 0.675 3.255 1.00 0.00 C ATOM 823 C ILE A 55 0.200 1.628 2.480 1.00 0.00 C ATOM 824 O ILE A 55 0.184 1.653 1.249 1.00 0.00 O ATOM 825 CB ILE A 55 0.167 -0.327 4.032 1.00 0.00 C ATOM 826 CG1 ILE A 55 1.245 -0.913 3.119 1.00 0.00 C ATOM 827 CG2 ILE A 55 -0.695 -1.433 4.622 1.00 0.00 C ATOM 828 CD1 ILE A 55 2.278 -1.738 3.856 1.00 0.00 C ATOM 0 H ILE A 55 -1.220 -0.335 1.491 1.00 0.00 H new ATOM 0 HA ILE A 55 -1.308 1.244 3.964 1.00 0.00 H new ATOM 0 HB ILE A 55 0.659 0.199 4.850 1.00 0.00 H new ATOM 0 HG12 ILE A 55 0.769 -1.535 2.361 1.00 0.00 H new ATOM 0 HG13 ILE A 55 1.747 -0.100 2.595 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -0.064 -2.134 5.168 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -1.428 -0.999 5.302 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -1.211 -1.959 3.819 1.00 0.00 H new ATOM 0 HD11 ILE A 55 3.011 -2.122 3.146 1.00 0.00 H new ATOM 0 HD12 ILE A 55 2.781 -1.115 4.596 1.00 0.00 H new ATOM 0 HD13 ILE A 55 1.787 -2.572 4.358 1.00 0.00 H new ATOM 840 N HIS A 56 0.991 2.408 3.209 1.00 0.00 N ATOM 841 CA HIS A 56 1.907 3.360 2.592 1.00 0.00 C ATOM 842 C HIS A 56 3.200 2.671 2.164 1.00 0.00 C ATOM 843 O HIS A 56 3.584 1.645 2.725 1.00 0.00 O ATOM 844 CB HIS A 56 2.219 4.501 3.559 1.00 0.00 C ATOM 845 CG HIS A 56 1.028 5.346 3.895 1.00 0.00 C ATOM 846 ND1 HIS A 56 0.097 4.988 4.848 1.00 0.00 N ATOM 847 CD2 HIS A 56 0.619 6.536 3.400 1.00 0.00 C ATOM 848 CE1 HIS A 56 -0.833 5.923 4.922 1.00 0.00 C ATOM 849 NE2 HIS A 56 -0.539 6.874 4.054 1.00 0.00 N ATOM 0 H HIS A 56 1.016 2.399 4.229 1.00 0.00 H new ATOM 0 HA HIS A 56 1.423 3.769 1.705 1.00 0.00 H new ATOM 0 HB2 HIS A 56 2.629 4.084 4.479 1.00 0.00 H new ATOM 0 HB3 HIS A 56 2.992 5.134 3.123 1.00 0.00 H new ATOM 0 HD2 HIS A 56 1.112 7.113 2.632 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -1.689 5.912 5.581 1.00 0.00 H new ATOM 0 HE2 HIS A 56 -1.084 7.722 3.896 1.00 0.00 H new ATOM 857 N LYS A 57 3.867 3.242 1.167 1.00 0.00 N ATOM 858 CA LYS A 57 5.116 2.686 0.664 1.00 0.00 C ATOM 859 C LYS A 57 6.137 2.535 1.788 1.00 0.00 C ATOM 860 O LYS A 57 7.023 1.683 1.725 1.00 0.00 O ATOM 861 CB LYS A 57 5.688 3.577 -0.442 1.00 0.00 C ATOM 862 CG LYS A 57 6.695 2.870 -1.333 1.00 0.00 C ATOM 863 CD LYS A 57 7.686 3.849 -1.939 1.00 0.00 C ATOM 864 CE LYS A 57 8.794 3.127 -2.691 1.00 0.00 C ATOM 865 NZ LYS A 57 9.438 4.004 -3.707 1.00 0.00 N ATOM 0 H LYS A 57 3.562 4.091 0.691 1.00 0.00 H new ATOM 0 HA LYS A 57 4.904 1.699 0.253 1.00 0.00 H new ATOM 0 HB2 LYS A 57 4.869 3.949 -1.058 1.00 0.00 H new ATOM 0 HB3 LYS A 57 6.165 4.445 0.013 1.00 0.00 H new ATOM 0 HG2 LYS A 57 7.232 2.119 -0.753 1.00 0.00 H new ATOM 0 HG3 LYS A 57 6.170 2.342 -2.129 1.00 0.00 H new ATOM 0 HD2 LYS A 57 7.164 4.524 -2.618 1.00 0.00 H new ATOM 0 HD3 LYS A 57 8.121 4.463 -1.151 1.00 0.00 H new ATOM 0 HE2 LYS A 57 9.546 2.779 -1.983 1.00 0.00 H new ATOM 0 HE3 LYS A 57 8.384 2.244 -3.181 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 10.187 3.475 -4.197 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 8.726 4.316 -4.398 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 9.851 4.834 -3.237 1.00 0.00 H new ATOM 879 N LYS A 58 6.004 3.365 2.816 1.00 0.00 N ATOM 880 CA LYS A 58 6.913 3.324 3.956 1.00 0.00 C ATOM 881 C LYS A 58 6.364 2.420 5.055 1.00 0.00 C ATOM 882 O LYS A 58 7.122 1.846 5.837 1.00 0.00 O ATOM 883 CB LYS A 58 7.139 4.734 4.505 1.00 0.00 C ATOM 884 CG LYS A 58 5.867 5.414 4.979 1.00 0.00 C ATOM 885 CD LYS A 58 6.171 6.635 5.830 1.00 0.00 C ATOM 886 CE LYS A 58 5.031 6.944 6.790 1.00 0.00 C ATOM 887 NZ LYS A 58 5.499 7.710 7.979 1.00 0.00 N ATOM 0 H LYS A 58 5.275 4.075 2.884 1.00 0.00 H new ATOM 0 HA LYS A 58 7.865 2.917 3.616 1.00 0.00 H new ATOM 0 HB2 LYS A 58 7.844 4.683 5.335 1.00 0.00 H new ATOM 0 HB3 LYS A 58 7.601 5.346 3.731 1.00 0.00 H new ATOM 0 HG2 LYS A 58 5.269 5.710 4.117 1.00 0.00 H new ATOM 0 HG3 LYS A 58 5.269 4.708 5.555 1.00 0.00 H new ATOM 0 HD2 LYS A 58 7.088 6.467 6.395 1.00 0.00 H new ATOM 0 HD3 LYS A 58 6.347 7.495 5.184 1.00 0.00 H new ATOM 0 HE2 LYS A 58 4.263 7.515 6.269 1.00 0.00 H new ATOM 0 HE3 LYS A 58 4.569 6.012 7.117 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 4.693 7.901 8.608 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 6.214 7.154 8.491 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 5.917 8.611 7.669 1.00 0.00 H new ATOM 901 N CYS A 59 5.041 2.298 5.109 1.00 0.00 N ATOM 902 CA CYS A 59 4.390 1.463 6.112 1.00 0.00 C ATOM 903 C CYS A 59 4.676 -0.014 5.858 1.00 0.00 C ATOM 904 O CYS A 59 4.448 -0.858 6.726 1.00 0.00 O ATOM 905 CB CYS A 59 2.881 1.711 6.110 1.00 0.00 C ATOM 906 SG CYS A 59 2.357 3.120 7.138 1.00 0.00 S ATOM 0 H CYS A 59 4.399 2.767 4.470 1.00 0.00 H new ATOM 0 HA CYS A 59 4.793 1.730 7.089 1.00 0.00 H new ATOM 0 HB2 CYS A 59 2.553 1.882 5.085 1.00 0.00 H new ATOM 0 HB3 CYS A 59 2.375 0.811 6.461 1.00 0.00 H new ATOM 0 HG CYS A 59 1.533 3.866 6.464 1.00 0.00 H new ATOM 911 N ILE A 60 5.174 -0.319 4.664 1.00 0.00 N ATOM 912 CA ILE A 60 5.491 -1.694 4.298 1.00 0.00 C ATOM 913 C ILE A 60 6.599 -2.256 5.180 1.00 0.00 C ATOM 914 O ILE A 60 6.541 -3.410 5.608 1.00 0.00 O ATOM 915 CB ILE A 60 5.922 -1.796 2.823 1.00 0.00 C ATOM 916 CG1 ILE A 60 5.546 -3.166 2.253 1.00 0.00 C ATOM 917 CG2 ILE A 60 7.419 -1.555 2.691 1.00 0.00 C ATOM 918 CD1 ILE A 60 5.819 -3.301 0.772 1.00 0.00 C ATOM 0 H ILE A 60 5.366 0.367 3.934 1.00 0.00 H new ATOM 0 HA ILE A 60 4.583 -2.278 4.445 1.00 0.00 H new ATOM 0 HB ILE A 60 5.398 -1.029 2.253 1.00 0.00 H new ATOM 0 HG12 ILE A 60 6.100 -3.937 2.788 1.00 0.00 H new ATOM 0 HG13 ILE A 60 4.487 -3.349 2.437 1.00 0.00 H new ATOM 0 HG21 ILE A 60 7.709 -1.630 1.643 1.00 0.00 H new ATOM 0 HG22 ILE A 60 7.662 -0.560 3.064 1.00 0.00 H new ATOM 0 HG23 ILE A 60 7.960 -2.302 3.272 1.00 0.00 H new ATOM 0 HD11 ILE A 60 5.528 -4.297 0.438 1.00 0.00 H new ATOM 0 HD12 ILE A 60 5.244 -2.553 0.226 1.00 0.00 H new ATOM 0 HD13 ILE A 60 6.882 -3.151 0.583 1.00 0.00 H new ATOM 930 N ASP A 61 7.607 -1.435 5.453 1.00 0.00 N ATOM 931 CA ASP A 61 8.728 -1.850 6.288 1.00 0.00 C ATOM 932 C ASP A 61 8.376 -1.730 7.767 1.00 0.00 C ATOM 933 O ASP A 61 9.225 -1.928 8.636 1.00 0.00 O ATOM 934 CB ASP A 61 9.964 -1.005 5.975 1.00 0.00 C ATOM 935 CG ASP A 61 10.434 -1.175 4.544 1.00 0.00 C ATOM 936 OD1 ASP A 61 10.563 -2.332 4.095 1.00 0.00 O ATOM 937 OD2 ASP A 61 10.672 -0.148 3.873 1.00 0.00 O ATOM 0 H ASP A 61 7.671 -0.477 5.108 1.00 0.00 H new ATOM 0 HA ASP A 61 8.947 -2.895 6.068 1.00 0.00 H new ATOM 0 HB2 ASP A 61 9.738 0.046 6.158 1.00 0.00 H new ATOM 0 HB3 ASP A 61 10.771 -1.281 6.654 1.00 0.00 H new ATOM 942 N LYS A 62 7.119 -1.404 8.047 1.00 0.00 N ATOM 943 CA LYS A 62 6.653 -1.259 9.421 1.00 0.00 C ATOM 944 C LYS A 62 5.738 -2.416 9.811 1.00 0.00 C ATOM 945 O LYS A 62 5.720 -2.842 10.966 1.00 0.00 O ATOM 946 CB LYS A 62 5.913 0.070 9.592 1.00 0.00 C ATOM 947 CG LYS A 62 6.781 1.287 9.324 1.00 0.00 C ATOM 948 CD LYS A 62 7.753 1.542 10.465 1.00 0.00 C ATOM 949 CE LYS A 62 7.077 2.259 11.623 1.00 0.00 C ATOM 950 NZ LYS A 62 8.032 2.548 12.730 1.00 0.00 N ATOM 0 H LYS A 62 6.404 -1.235 7.340 1.00 0.00 H new ATOM 0 HA LYS A 62 7.524 -1.271 10.077 1.00 0.00 H new ATOM 0 HB2 LYS A 62 5.057 0.089 8.918 1.00 0.00 H new ATOM 0 HB3 LYS A 62 5.521 0.130 10.607 1.00 0.00 H new ATOM 0 HG2 LYS A 62 7.336 1.142 8.397 1.00 0.00 H new ATOM 0 HG3 LYS A 62 6.148 2.163 9.182 1.00 0.00 H new ATOM 0 HD2 LYS A 62 8.164 0.594 10.813 1.00 0.00 H new ATOM 0 HD3 LYS A 62 8.590 2.140 10.104 1.00 0.00 H new ATOM 0 HE2 LYS A 62 6.640 3.192 11.267 1.00 0.00 H new ATOM 0 HE3 LYS A 62 6.258 1.647 12.001 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 7.533 3.037 13.500 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 8.430 1.656 13.087 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 8.801 3.153 12.376 1.00 0.00 H new ATOM 964 N ILE A 63 4.984 -2.920 8.841 1.00 0.00 N ATOM 965 CA ILE A 63 4.069 -4.029 9.083 1.00 0.00 C ATOM 966 C ILE A 63 4.620 -4.974 10.145 1.00 0.00 C ATOM 967 O ILE A 63 5.832 -5.167 10.252 1.00 0.00 O ATOM 968 CB ILE A 63 3.798 -4.827 7.794 1.00 0.00 C ATOM 969 CG1 ILE A 63 3.034 -3.966 6.786 1.00 0.00 C ATOM 970 CG2 ILE A 63 3.022 -6.097 8.110 1.00 0.00 C ATOM 971 CD1 ILE A 63 2.813 -4.648 5.454 1.00 0.00 C ATOM 0 H ILE A 63 4.988 -2.578 7.880 1.00 0.00 H new ATOM 0 HA ILE A 63 3.133 -3.595 9.436 1.00 0.00 H new ATOM 0 HB ILE A 63 4.753 -5.109 7.352 1.00 0.00 H new ATOM 0 HG12 ILE A 63 2.068 -3.695 7.211 1.00 0.00 H new ATOM 0 HG13 ILE A 63 3.583 -3.038 6.623 1.00 0.00 H new ATOM 0 HG21 ILE A 63 2.838 -6.650 7.189 1.00 0.00 H new ATOM 0 HG22 ILE A 63 3.601 -6.716 8.795 1.00 0.00 H new ATOM 0 HG23 ILE A 63 2.070 -5.836 8.573 1.00 0.00 H new ATOM 0 HD11 ILE A 63 2.266 -3.980 4.789 1.00 0.00 H new ATOM 0 HD12 ILE A 63 3.776 -4.895 5.007 1.00 0.00 H new ATOM 0 HD13 ILE A 63 2.238 -5.562 5.604 1.00 0.00 H new