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= -0.281 X(o=1.3,f=1.1) USER MOD Set 1.2: A 48 CYS SG : rot 148:sc= 0.976 USER MOD Set 1.3: A 51 CYS SG : rot -65:sc= 0.591 USER MOD Set 2.1: A 31 CYS SG : rot 146:sc= -0.764 USER MOD Set 2.2: A 34 CYS SG : rot -47:sc= -1.39 USER MOD Set 2.3: A 56 HIS : no HD1:sc= -2.04 K(o=-5.9,f=-8.7) USER MOD Set 2.4: A 59 CYS SG : rot 169:sc= -1.66 USER MOD Set 3.1: A 13 HIS :FLIP no HD1:sc= -0.801 F(o=-2.8!,f=-0.94) USER MOD Set 3.2: A 46 TYR OH : rot 180:sc= -0.143 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+ 180:sc= 0 (180deg=0) 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=-0.35) USER MOD Single : A 52 ASN : amide:sc= -0.828 X(o=-0.83,f=-1.3) USER MOD Single : A 57 LYS NZ :NH3+ -163:sc= -0.0246 (180deg=-0.268) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 LYS NZ :NH3+ -112:sc= -1.11 (180deg=-3.13!) USER MOD ----------------------------------------------------------------- ATOM 137 N ILE A 12 5.058 -7.823 -7.869 1.00 0.00 N ATOM 138 CA ILE A 12 4.503 -8.153 -6.562 1.00 0.00 C ATOM 139 C ILE A 12 5.590 -8.175 -5.493 1.00 0.00 C ATOM 140 O ILE A 12 6.664 -8.743 -5.697 1.00 0.00 O ATOM 141 CB ILE A 12 3.789 -9.517 -6.581 1.00 0.00 C ATOM 142 CG1 ILE A 12 2.774 -9.571 -7.724 1.00 0.00 C ATOM 143 CG2 ILE A 12 3.106 -9.776 -5.247 1.00 0.00 C ATOM 144 CD1 ILE A 12 1.946 -10.836 -7.739 1.00 0.00 C ATOM 0 HA ILE A 12 3.777 -7.376 -6.322 1.00 0.00 H new ATOM 0 HB ILE A 12 4.533 -10.297 -6.744 1.00 0.00 H new ATOM 0 HG12 ILE A 12 2.108 -8.712 -7.648 1.00 0.00 H new ATOM 0 HG13 ILE A 12 3.303 -9.482 -8.673 1.00 0.00 H new ATOM 0 HG21 ILE A 12 2.606 -10.744 -5.276 1.00 0.00 H new ATOM 0 HG22 ILE A 12 3.851 -9.776 -4.451 1.00 0.00 H new ATOM 0 HG23 ILE A 12 2.371 -8.994 -5.056 1.00 0.00 H new ATOM 0 HD11 ILE A 12 1.249 -10.804 -8.576 1.00 0.00 H new ATOM 0 HD12 ILE A 12 2.603 -11.699 -7.846 1.00 0.00 H new ATOM 0 HD13 ILE A 12 1.389 -10.917 -6.806 1.00 0.00 H new ATOM 156 N HIS A 13 5.303 -7.556 -4.353 1.00 0.00 N ATOM 157 CA HIS A 13 6.256 -7.507 -3.249 1.00 0.00 C ATOM 158 C HIS A 13 5.964 -8.604 -2.229 1.00 0.00 C ATOM 159 O HIS A 13 5.016 -8.503 -1.450 1.00 0.00 O ATOM 160 CB HIS A 13 6.213 -6.138 -2.570 1.00 0.00 C ATOM 161 CG HIS A 13 6.214 -4.991 -3.534 1.00 0.00 C ATOM 162 ND1 HIS A 13 5.498 -4.783 -4.663 1.00 0.00 N flip ATOM 163 CD2 HIS A 13 7.025 -3.886 -3.387 1.00 0.00 C flip ATOM 164 CE1 HIS A 13 5.884 -3.568 -5.173 1.00 0.00 C flip ATOM 165 NE2 HIS A 13 6.806 -3.047 -4.383 1.00 0.00 N flip ATOM 0 H HIS A 13 4.419 -7.081 -4.169 1.00 0.00 H new ATOM 0 HA HIS A 13 7.254 -7.671 -3.656 1.00 0.00 H new ATOM 0 HB2 HIS A 13 5.320 -6.078 -1.948 1.00 0.00 H new ATOM 0 HB3 HIS A 13 7.072 -6.044 -1.905 1.00 0.00 H new ATOM 0 HD2 HIS A 13 7.729 -3.731 -2.583 1.00 0.00 H new ATOM 0 HE1 HIS A 13 5.497 -3.113 -6.073 1.00 0.00 H new ATOM 0 HE2 HIS A 13 7.270 -2.149 -4.519 1.00 0.00 H new ATOM 173 N TYR A 14 6.783 -9.649 -2.240 1.00 0.00 N ATOM 174 CA TYR A 14 6.609 -10.765 -1.319 1.00 0.00 C ATOM 175 C TYR A 14 7.117 -10.406 0.074 1.00 0.00 C ATOM 176 O TYR A 14 7.884 -11.154 0.679 1.00 0.00 O ATOM 177 CB TYR A 14 7.345 -12.002 -1.839 1.00 0.00 C ATOM 178 CG TYR A 14 6.932 -12.411 -3.234 1.00 0.00 C ATOM 179 CD1 TYR A 14 5.592 -12.575 -3.563 1.00 0.00 C ATOM 180 CD2 TYR A 14 7.882 -12.632 -4.224 1.00 0.00 C ATOM 181 CE1 TYR A 14 5.210 -12.949 -4.837 1.00 0.00 C ATOM 182 CE2 TYR A 14 7.508 -13.006 -5.501 1.00 0.00 C ATOM 183 CZ TYR A 14 6.172 -13.164 -5.802 1.00 0.00 C ATOM 184 OH TYR A 14 5.795 -13.535 -7.072 1.00 0.00 O ATOM 0 H TYR A 14 7.574 -9.747 -2.877 1.00 0.00 H new ATOM 0 HA TYR A 14 5.544 -10.985 -1.252 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.417 -11.807 -1.829 1.00 0.00 H new ATOM 0 HB3 TYR A 14 7.166 -12.834 -1.158 1.00 0.00 H new ATOM 0 HD1 TYR A 14 4.836 -12.407 -2.810 1.00 0.00 H new ATOM 0 HD2 TYR A 14 8.930 -12.510 -3.992 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.164 -13.072 -5.076 1.00 0.00 H new ATOM 0 HE2 TYR A 14 8.259 -13.174 -6.259 1.00 0.00 H new ATOM 0 HH TYR A 14 6.592 -13.645 -7.631 1.00 0.00 H new ATOM 194 N ILE A 15 6.681 -9.255 0.576 1.00 0.00 N ATOM 195 CA ILE A 15 7.089 -8.797 1.898 1.00 0.00 C ATOM 196 C ILE A 15 6.207 -9.401 2.986 1.00 0.00 C ATOM 197 O ILE A 15 5.008 -9.600 2.790 1.00 0.00 O ATOM 198 CB ILE A 15 7.034 -7.261 2.002 1.00 0.00 C ATOM 199 CG1 ILE A 15 8.367 -6.651 1.564 1.00 0.00 C ATOM 200 CG2 ILE A 15 6.694 -6.838 3.425 1.00 0.00 C ATOM 201 CD1 ILE A 15 8.409 -6.281 0.098 1.00 0.00 C ATOM 0 H ILE A 15 6.046 -8.624 0.088 1.00 0.00 H new ATOM 0 HA ILE A 15 8.118 -9.127 2.043 1.00 0.00 H new ATOM 0 HB ILE A 15 6.252 -6.894 1.338 1.00 0.00 H new ATOM 0 HG12 ILE A 15 8.563 -5.760 2.161 1.00 0.00 H new ATOM 0 HG13 ILE A 15 9.168 -7.359 1.775 1.00 0.00 H new ATOM 0 HG21 ILE A 15 6.659 -5.750 3.483 1.00 0.00 H new ATOM 0 HG22 ILE A 15 5.723 -7.248 3.704 1.00 0.00 H new ATOM 0 HG23 ILE A 15 7.456 -7.213 4.108 1.00 0.00 H new ATOM 0 HD11 ILE A 15 9.383 -5.855 -0.142 1.00 0.00 H new ATOM 0 HD12 ILE A 15 8.244 -7.172 -0.507 1.00 0.00 H new ATOM 0 HD13 ILE A 15 7.630 -5.549 -0.115 1.00 0.00 H new ATOM 213 N LYS A 16 6.807 -9.687 4.136 1.00 0.00 N ATOM 214 CA LYS A 16 6.078 -10.266 5.258 1.00 0.00 C ATOM 215 C LYS A 16 5.092 -11.326 4.778 1.00 0.00 C ATOM 216 O LYS A 16 4.019 -11.495 5.354 1.00 0.00 O ATOM 217 CB LYS A 16 5.333 -9.172 6.026 1.00 0.00 C ATOM 218 CG LYS A 16 6.248 -8.109 6.610 1.00 0.00 C ATOM 219 CD LYS A 16 6.759 -8.507 7.984 1.00 0.00 C ATOM 220 CE LYS A 16 7.981 -7.692 8.382 1.00 0.00 C ATOM 221 NZ LYS A 16 8.892 -8.459 9.277 1.00 0.00 N ATOM 0 H LYS A 16 7.798 -9.527 4.316 1.00 0.00 H new ATOM 0 HA LYS A 16 6.800 -10.741 5.922 1.00 0.00 H new ATOM 0 HB2 LYS A 16 4.616 -8.695 5.358 1.00 0.00 H new ATOM 0 HB3 LYS A 16 4.761 -9.631 6.833 1.00 0.00 H new ATOM 0 HG2 LYS A 16 7.092 -7.946 5.940 1.00 0.00 H new ATOM 0 HG3 LYS A 16 5.710 -7.164 6.681 1.00 0.00 H new ATOM 0 HD2 LYS A 16 5.970 -8.365 8.722 1.00 0.00 H new ATOM 0 HD3 LYS A 16 7.011 -9.567 7.987 1.00 0.00 H new ATOM 0 HE2 LYS A 16 8.523 -7.389 7.486 1.00 0.00 H new ATOM 0 HE3 LYS A 16 7.661 -6.780 8.885 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 9.712 -7.869 9.525 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 8.383 -8.727 10.143 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 9.218 -9.317 8.788 1.00 0.00 H new ATOM 235 N ASN A 17 5.465 -12.037 3.719 1.00 0.00 N ATOM 236 CA ASN A 17 4.612 -13.081 3.162 1.00 0.00 C ATOM 237 C ASN A 17 3.316 -12.493 2.615 1.00 0.00 C ATOM 238 O ASN A 17 2.240 -13.063 2.791 1.00 0.00 O ATOM 239 CB ASN A 17 4.298 -14.135 4.227 1.00 0.00 C ATOM 240 CG ASN A 17 5.307 -15.267 4.236 1.00 0.00 C ATOM 241 OD1 ASN A 17 6.502 -15.046 4.430 1.00 0.00 O ATOM 242 ND2 ASN A 17 4.828 -16.488 4.026 1.00 0.00 N ATOM 0 H ASN A 17 6.351 -11.910 3.230 1.00 0.00 H new ATOM 0 HA ASN A 17 5.150 -13.553 2.340 1.00 0.00 H new ATOM 0 HB2 ASN A 17 4.279 -13.661 5.208 1.00 0.00 H new ATOM 0 HB3 ASN A 17 3.302 -14.541 4.050 1.00 0.00 H new ATOM 0 HD21 ASN A 17 5.459 -17.289 4.021 1.00 0.00 H new ATOM 0 HD22 ASN A 17 3.829 -16.624 3.870 1.00 0.00 H new ATOM 249 N HIS A 18 3.427 -11.347 1.950 1.00 0.00 N ATOM 250 CA HIS A 18 2.265 -10.679 1.376 1.00 0.00 C ATOM 251 C HIS A 18 2.400 -10.559 -0.139 1.00 0.00 C ATOM 252 O HIS A 18 3.372 -11.036 -0.723 1.00 0.00 O ATOM 253 CB HIS A 18 2.088 -9.292 1.995 1.00 0.00 C ATOM 254 CG HIS A 18 1.367 -9.310 3.308 1.00 0.00 C ATOM 255 ND1 HIS A 18 0.000 -9.161 3.417 1.00 0.00 N ATOM 256 CD2 HIS A 18 1.830 -9.462 4.570 1.00 0.00 C ATOM 257 CE1 HIS A 18 -0.347 -9.218 4.691 1.00 0.00 C ATOM 258 NE2 HIS A 18 0.745 -9.401 5.411 1.00 0.00 N ATOM 0 H HIS A 18 4.311 -10.862 1.796 1.00 0.00 H new ATOM 0 HA HIS A 18 1.385 -11.282 1.598 1.00 0.00 H new ATOM 0 HB2 HIS A 18 3.069 -8.838 2.135 1.00 0.00 H new ATOM 0 HB3 HIS A 18 1.540 -8.659 1.297 1.00 0.00 H new ATOM 0 HD2 HIS A 18 2.860 -9.605 4.862 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -1.352 -9.130 5.077 1.00 0.00 H new ATOM 0 HE2 HIS A 18 0.778 -9.484 6.427 1.00 0.00 H new ATOM 266 N GLU A 19 1.417 -9.922 -0.768 1.00 0.00 N ATOM 267 CA GLU A 19 1.427 -9.742 -2.214 1.00 0.00 C ATOM 268 C GLU A 19 1.204 -8.278 -2.583 1.00 0.00 C ATOM 269 O GLU A 19 0.671 -7.969 -3.648 1.00 0.00 O ATOM 270 CB GLU A 19 0.350 -10.613 -2.866 1.00 0.00 C ATOM 271 CG GLU A 19 0.819 -12.022 -3.187 1.00 0.00 C ATOM 272 CD GLU A 19 1.129 -12.832 -1.943 1.00 0.00 C ATOM 273 OE1 GLU A 19 0.362 -12.730 -0.963 1.00 0.00 O ATOM 274 OE2 GLU A 19 2.138 -13.567 -1.951 1.00 0.00 O ATOM 0 H GLU A 19 0.604 -9.522 -0.299 1.00 0.00 H new ATOM 0 HA GLU A 19 2.406 -10.047 -2.585 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.512 -10.669 -2.201 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.013 -10.133 -3.785 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.050 -12.533 -3.767 1.00 0.00 H new ATOM 0 HG3 GLU A 19 1.709 -11.970 -3.814 1.00 0.00 H new ATOM 281 N PHE A 20 1.615 -7.381 -1.691 1.00 0.00 N ATOM 282 CA PHE A 20 1.460 -5.949 -1.922 1.00 0.00 C ATOM 283 C PHE A 20 1.784 -5.592 -3.368 1.00 0.00 C ATOM 284 O PHE A 20 2.933 -5.687 -3.800 1.00 0.00 O ATOM 285 CB PHE A 20 2.365 -5.159 -0.974 1.00 0.00 C ATOM 286 CG PHE A 20 2.067 -5.398 0.479 1.00 0.00 C ATOM 287 CD1 PHE A 20 0.795 -5.178 0.984 1.00 0.00 C ATOM 288 CD2 PHE A 20 3.057 -5.843 1.339 1.00 0.00 C ATOM 289 CE1 PHE A 20 0.519 -5.396 2.320 1.00 0.00 C ATOM 290 CE2 PHE A 20 2.787 -6.062 2.677 1.00 0.00 C ATOM 291 CZ PHE A 20 1.515 -5.840 3.168 1.00 0.00 C ATOM 0 H PHE A 20 2.057 -7.620 -0.803 1.00 0.00 H new ATOM 0 HA PHE A 20 0.421 -5.685 -1.727 1.00 0.00 H new ATOM 0 HB2 PHE A 20 3.404 -5.424 -1.172 1.00 0.00 H new ATOM 0 HB3 PHE A 20 2.261 -4.095 -1.188 1.00 0.00 H new ATOM 0 HD1 PHE A 20 0.011 -4.832 0.326 1.00 0.00 H new ATOM 0 HD2 PHE A 20 4.052 -6.021 0.960 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.476 -5.219 2.702 1.00 0.00 H new ATOM 0 HE2 PHE A 20 3.569 -6.406 3.337 1.00 0.00 H new ATOM 0 HZ PHE A 20 1.300 -6.013 4.212 1.00 0.00 H new ATOM 301 N ILE A 21 0.762 -5.183 -4.114 1.00 0.00 N ATOM 302 CA ILE A 21 0.938 -4.812 -5.511 1.00 0.00 C ATOM 303 C ILE A 21 0.732 -3.314 -5.712 1.00 0.00 C ATOM 304 O ILE A 21 -0.278 -2.754 -5.289 1.00 0.00 O ATOM 305 CB ILE A 21 -0.037 -5.579 -6.425 1.00 0.00 C ATOM 306 CG1 ILE A 21 0.473 -6.999 -6.673 1.00 0.00 C ATOM 307 CG2 ILE A 21 -0.222 -4.839 -7.742 1.00 0.00 C ATOM 308 CD1 ILE A 21 -0.226 -7.702 -7.815 1.00 0.00 C ATOM 0 H ILE A 21 -0.196 -5.101 -3.773 1.00 0.00 H new ATOM 0 HA ILE A 21 1.961 -5.076 -5.781 1.00 0.00 H new ATOM 0 HB ILE A 21 -1.005 -5.642 -5.927 1.00 0.00 H new ATOM 0 HG12 ILE A 21 1.542 -6.961 -6.881 1.00 0.00 H new ATOM 0 HG13 ILE A 21 0.346 -7.586 -5.763 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -0.913 -5.393 -8.377 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -0.625 -3.845 -7.547 1.00 0.00 H new ATOM 0 HG23 ILE A 21 0.740 -4.748 -8.246 1.00 0.00 H new ATOM 0 HD11 ILE A 21 0.187 -8.704 -7.933 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.292 -7.772 -7.601 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.077 -7.137 -8.735 1.00 0.00 H new ATOM 320 N ALA A 22 1.697 -2.671 -6.362 1.00 0.00 N ATOM 321 CA ALA A 22 1.622 -1.239 -6.622 1.00 0.00 C ATOM 322 C ALA A 22 0.269 -0.861 -7.217 1.00 0.00 C ATOM 323 O ALA A 22 -0.098 -1.325 -8.297 1.00 0.00 O ATOM 324 CB ALA A 22 2.748 -0.811 -7.551 1.00 0.00 C ATOM 0 H ALA A 22 2.541 -3.120 -6.718 1.00 0.00 H new ATOM 0 HA ALA A 22 1.732 -0.715 -5.672 1.00 0.00 H new ATOM 0 HB1 ALA A 22 2.679 0.261 -7.736 1.00 0.00 H new ATOM 0 HB2 ALA A 22 3.708 -1.038 -7.088 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.665 -1.349 -8.496 1.00 0.00 H new ATOM 330 N THR A 23 -0.469 -0.015 -6.505 1.00 0.00 N ATOM 331 CA THR A 23 -1.782 0.425 -6.963 1.00 0.00 C ATOM 332 C THR A 23 -1.997 1.905 -6.672 1.00 0.00 C ATOM 333 O THR A 23 -1.456 2.444 -5.707 1.00 0.00 O ATOM 334 CB THR A 23 -2.909 -0.388 -6.297 1.00 0.00 C ATOM 335 OG1 THR A 23 -4.138 -0.190 -7.005 1.00 0.00 O ATOM 336 CG2 THR A 23 -3.084 0.021 -4.843 1.00 0.00 C ATOM 0 H THR A 23 -0.180 0.379 -5.610 1.00 0.00 H new ATOM 0 HA THR A 23 -1.814 0.262 -8.040 1.00 0.00 H new ATOM 0 HB THR A 23 -2.636 -1.443 -6.330 1.00 0.00 H new ATOM 0 HG1 THR A 23 -4.849 -0.711 -6.577 1.00 0.00 H new ATOM 0 HG21 THR A 23 -3.885 -0.566 -4.394 1.00 0.00 H new ATOM 0 HG22 THR A 23 -2.155 -0.157 -4.301 1.00 0.00 H new ATOM 0 HG23 THR A 23 -3.337 1.080 -4.791 1.00 0.00 H new ATOM 344 N PHE A 24 -2.793 2.558 -7.512 1.00 0.00 N ATOM 345 CA PHE A 24 -3.081 3.978 -7.345 1.00 0.00 C ATOM 346 C PHE A 24 -4.407 4.183 -6.618 1.00 0.00 C ATOM 347 O PHE A 24 -5.471 3.844 -7.137 1.00 0.00 O ATOM 348 CB PHE A 24 -3.120 4.676 -8.706 1.00 0.00 C ATOM 349 CG PHE A 24 -2.785 6.139 -8.640 1.00 0.00 C ATOM 350 CD1 PHE A 24 -1.533 6.557 -8.222 1.00 0.00 C ATOM 351 CD2 PHE A 24 -3.724 7.094 -8.995 1.00 0.00 C ATOM 352 CE1 PHE A 24 -1.221 7.902 -8.161 1.00 0.00 C ATOM 353 CE2 PHE A 24 -3.418 8.441 -8.936 1.00 0.00 C ATOM 354 CZ PHE A 24 -2.165 8.846 -8.517 1.00 0.00 C ATOM 0 H PHE A 24 -3.250 2.127 -8.315 1.00 0.00 H new ATOM 0 HA PHE A 24 -2.285 4.416 -6.742 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -2.420 4.181 -9.379 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -4.114 4.558 -9.137 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -0.792 5.824 -7.940 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -4.705 6.783 -9.321 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -0.240 8.215 -7.835 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -4.158 9.176 -9.217 1.00 0.00 H new ATOM 0 HZ PHE A 24 -1.924 9.898 -8.468 1.00 0.00 H new ATOM 436 N PHE A 30 -8.080 3.835 4.354 1.00 0.00 N ATOM 437 CA PHE A 30 -7.671 3.524 5.719 1.00 0.00 C ATOM 438 C PHE A 30 -6.511 2.532 5.726 1.00 0.00 C ATOM 439 O PHE A 30 -6.649 1.395 5.274 1.00 0.00 O ATOM 440 CB PHE A 30 -8.850 2.953 6.510 1.00 0.00 C ATOM 441 CG PHE A 30 -8.754 3.197 7.989 1.00 0.00 C ATOM 442 CD1 PHE A 30 -7.537 3.085 8.645 1.00 0.00 C ATOM 443 CD2 PHE A 30 -9.878 3.535 8.724 1.00 0.00 C ATOM 444 CE1 PHE A 30 -7.445 3.309 10.006 1.00 0.00 C ATOM 445 CE2 PHE A 30 -9.792 3.761 10.084 1.00 0.00 C ATOM 446 CZ PHE A 30 -8.574 3.647 10.727 1.00 0.00 C ATOM 0 HA PHE A 30 -7.339 4.448 6.192 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -9.775 3.393 6.137 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -8.912 1.880 6.330 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -6.652 2.820 8.086 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -10.833 3.623 8.228 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -6.491 3.220 10.505 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -10.676 4.027 10.645 1.00 0.00 H new ATOM 0 HZ PHE A 30 -8.505 3.822 11.791 1.00 0.00 H new ATOM 456 N CYS A 31 -5.369 2.972 6.242 1.00 0.00 N ATOM 457 CA CYS A 31 -4.183 2.125 6.308 1.00 0.00 C ATOM 458 C CYS A 31 -4.301 1.112 7.444 1.00 0.00 C ATOM 459 O CYS A 31 -5.117 1.273 8.351 1.00 0.00 O ATOM 460 CB CYS A 31 -2.929 2.980 6.501 1.00 0.00 C ATOM 461 SG CYS A 31 -1.376 2.030 6.517 1.00 0.00 S ATOM 0 H CYS A 31 -5.239 3.910 6.621 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.102 1.582 5.366 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -2.881 3.721 5.703 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.017 3.528 7.439 1.00 0.00 H new ATOM 0 HG CYS A 31 -0.429 2.737 5.974 1.00 0.00 H new ATOM 466 N SER A 32 -3.479 0.069 7.387 1.00 0.00 N ATOM 467 CA SER A 32 -3.492 -0.971 8.408 1.00 0.00 C ATOM 468 C SER A 32 -2.290 -0.836 9.337 1.00 0.00 C ATOM 469 O SER A 32 -2.385 -1.094 10.537 1.00 0.00 O ATOM 470 CB SER A 32 -3.494 -2.355 7.756 1.00 0.00 C ATOM 471 OG SER A 32 -3.322 -3.376 8.724 1.00 0.00 O ATOM 0 H SER A 32 -2.796 -0.078 6.644 1.00 0.00 H new ATOM 0 HA SER A 32 -4.400 -0.854 8.999 1.00 0.00 H new ATOM 0 HB2 SER A 32 -4.433 -2.508 7.224 1.00 0.00 H new ATOM 0 HB3 SER A 32 -2.696 -2.413 7.016 1.00 0.00 H new ATOM 0 HG SER A 32 -3.328 -4.251 8.282 1.00 0.00 H new ATOM 477 N VAL A 33 -1.156 -0.431 8.772 1.00 0.00 N ATOM 478 CA VAL A 33 0.066 -0.259 9.549 1.00 0.00 C ATOM 479 C VAL A 33 -0.026 0.961 10.458 1.00 0.00 C ATOM 480 O VAL A 33 -0.111 0.834 11.680 1.00 0.00 O ATOM 481 CB VAL A 33 1.296 -0.113 8.634 1.00 0.00 C ATOM 482 CG1 VAL A 33 2.509 0.334 9.437 1.00 0.00 C ATOM 483 CG2 VAL A 33 1.579 -1.420 7.909 1.00 0.00 C ATOM 0 H VAL A 33 -1.059 -0.216 7.780 1.00 0.00 H new ATOM 0 HA VAL A 33 0.181 -1.154 10.160 1.00 0.00 H new ATOM 0 HB VAL A 33 1.083 0.651 7.887 1.00 0.00 H new ATOM 0 HG11 VAL A 33 3.368 0.432 8.774 1.00 0.00 H new ATOM 0 HG12 VAL A 33 2.301 1.296 9.905 1.00 0.00 H new ATOM 0 HG13 VAL A 33 2.728 -0.405 10.208 1.00 0.00 H new ATOM 0 HG21 VAL A 33 2.451 -1.298 7.267 1.00 0.00 H new ATOM 0 HG22 VAL A 33 1.772 -2.206 8.639 1.00 0.00 H new ATOM 0 HG23 VAL A 33 0.716 -1.693 7.301 1.00 0.00 H new ATOM 493 N CYS A 34 -0.009 2.145 9.854 1.00 0.00 N ATOM 494 CA CYS A 34 -0.090 3.389 10.607 1.00 0.00 C ATOM 495 C CYS A 34 -1.542 3.739 10.925 1.00 0.00 C ATOM 496 O CYS A 34 -1.827 4.416 11.913 1.00 0.00 O ATOM 497 CB CYS A 34 0.559 4.529 9.821 1.00 0.00 C ATOM 498 SG CYS A 34 -0.391 5.061 8.360 1.00 0.00 S ATOM 0 H CYS A 34 0.060 2.268 8.844 1.00 0.00 H new ATOM 0 HA CYS A 34 0.447 3.252 11.545 1.00 0.00 H new ATOM 0 HB2 CYS A 34 0.693 5.383 10.485 1.00 0.00 H new ATOM 0 HB3 CYS A 34 1.553 4.215 9.501 1.00 0.00 H new ATOM 0 HG CYS A 34 -0.759 4.017 7.678 1.00 0.00 H new ATOM 503 N LYS A 35 -2.455 3.272 10.082 1.00 0.00 N ATOM 504 CA LYS A 35 -3.878 3.531 10.271 1.00 0.00 C ATOM 505 C LYS A 35 -4.175 5.025 10.174 1.00 0.00 C ATOM 506 O LYS A 35 -4.788 5.604 11.071 1.00 0.00 O ATOM 507 CB LYS A 35 -4.337 2.995 11.630 1.00 0.00 C ATOM 508 CG LYS A 35 -4.787 1.546 11.590 1.00 0.00 C ATOM 509 CD LYS A 35 -5.171 1.043 12.973 1.00 0.00 C ATOM 510 CE LYS A 35 -6.471 1.670 13.452 1.00 0.00 C ATOM 511 NZ LYS A 35 -6.686 1.458 14.910 1.00 0.00 N ATOM 0 H LYS A 35 -2.235 2.711 9.259 1.00 0.00 H new ATOM 0 HA LYS A 35 -4.426 3.017 9.481 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -3.520 3.094 12.345 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -5.158 3.612 11.996 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -5.638 1.447 10.916 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -3.987 0.926 11.186 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -5.275 -0.042 12.951 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -4.373 1.272 13.679 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -6.459 2.739 13.239 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -7.306 1.244 12.896 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -7.583 1.900 15.197 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -6.723 0.438 15.111 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -5.902 1.887 15.442 1.00 0.00 H new ATOM 676 N GLY A 45 0.711 4.133 -3.058 1.00 0.00 N ATOM 677 CA GLY A 45 0.979 3.283 -1.911 1.00 0.00 C ATOM 678 C GLY A 45 1.058 1.816 -2.284 1.00 0.00 C ATOM 679 O GLY A 45 1.589 1.463 -3.338 1.00 0.00 O ATOM 0 HA2 GLY A 45 1.917 3.588 -1.448 1.00 0.00 H new ATOM 0 HA3 GLY A 45 0.195 3.424 -1.167 1.00 0.00 H new ATOM 683 N TYR A 46 0.530 0.959 -1.417 1.00 0.00 N ATOM 684 CA TYR A 46 0.546 -0.479 -1.659 1.00 0.00 C ATOM 685 C TYR A 46 -0.744 -1.129 -1.167 1.00 0.00 C ATOM 686 O TYR A 46 -1.319 -0.712 -0.162 1.00 0.00 O ATOM 687 CB TYR A 46 1.749 -1.120 -0.964 1.00 0.00 C ATOM 688 CG TYR A 46 3.079 -0.716 -1.562 1.00 0.00 C ATOM 689 CD1 TYR A 46 3.283 -0.743 -2.935 1.00 0.00 C ATOM 690 CD2 TYR A 46 4.130 -0.306 -0.751 1.00 0.00 C ATOM 691 CE1 TYR A 46 4.496 -0.375 -3.484 1.00 0.00 C ATOM 692 CE2 TYR A 46 5.346 0.066 -1.291 1.00 0.00 C ATOM 693 CZ TYR A 46 5.524 0.028 -2.658 1.00 0.00 C ATOM 694 OH TYR A 46 6.734 0.396 -3.202 1.00 0.00 O ATOM 0 H TYR A 46 0.086 1.235 -0.541 1.00 0.00 H new ATOM 0 HA TYR A 46 0.626 -0.640 -2.734 1.00 0.00 H new ATOM 0 HB2 TYR A 46 1.736 -0.847 0.091 1.00 0.00 H new ATOM 0 HB3 TYR A 46 1.652 -2.205 -1.014 1.00 0.00 H new ATOM 0 HD1 TYR A 46 2.480 -1.057 -3.585 1.00 0.00 H new ATOM 0 HD2 TYR A 46 3.994 -0.278 0.320 1.00 0.00 H new ATOM 0 HE1 TYR A 46 4.638 -0.403 -4.554 1.00 0.00 H new ATOM 0 HE2 TYR A 46 6.152 0.385 -0.647 1.00 0.00 H new ATOM 0 HH TYR A 46 7.350 0.654 -2.485 1.00 0.00 H new ATOM 704 N LYS A 47 -1.193 -2.153 -1.884 1.00 0.00 N ATOM 705 CA LYS A 47 -2.414 -2.863 -1.523 1.00 0.00 C ATOM 706 C LYS A 47 -2.306 -4.344 -1.874 1.00 0.00 C ATOM 707 O LYS A 47 -2.062 -4.703 -3.026 1.00 0.00 O ATOM 708 CB LYS A 47 -3.618 -2.246 -2.238 1.00 0.00 C ATOM 709 CG LYS A 47 -4.875 -3.095 -2.157 1.00 0.00 C ATOM 710 CD LYS A 47 -6.123 -2.273 -2.429 1.00 0.00 C ATOM 711 CE LYS A 47 -7.388 -3.075 -2.165 1.00 0.00 C ATOM 712 NZ LYS A 47 -8.617 -2.278 -2.435 1.00 0.00 N ATOM 0 H LYS A 47 -0.729 -2.510 -2.719 1.00 0.00 H new ATOM 0 HA LYS A 47 -2.553 -2.771 -0.446 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -3.823 -1.266 -1.807 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -3.365 -2.086 -3.286 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -4.811 -3.910 -2.878 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -4.946 -3.548 -1.168 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -6.118 -1.383 -1.800 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -6.117 -1.932 -3.464 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -7.389 -3.968 -2.791 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -7.394 -3.412 -1.129 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -9.457 -2.860 -2.243 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -8.629 -1.439 -1.820 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -8.624 -1.977 -3.431 1.00 0.00 H new ATOM 726 N CYS A 48 -2.490 -5.199 -0.873 1.00 0.00 N ATOM 727 CA CYS A 48 -2.414 -6.641 -1.077 1.00 0.00 C ATOM 728 C CYS A 48 -3.643 -7.150 -1.825 1.00 0.00 C ATOM 729 O CYS A 48 -4.772 -7.004 -1.357 1.00 0.00 O ATOM 730 CB CYS A 48 -2.288 -7.360 0.268 1.00 0.00 C ATOM 731 SG CYS A 48 -1.754 -9.096 0.137 1.00 0.00 S ATOM 0 H CYS A 48 -2.693 -4.919 0.087 1.00 0.00 H new ATOM 0 HA CYS A 48 -1.531 -6.852 -1.680 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -1.577 -6.819 0.892 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -3.251 -7.325 0.778 1.00 0.00 H new ATOM 0 HG CYS A 48 -1.042 -9.411 1.178 1.00 0.00 H new ATOM 736 N ARG A 49 -3.413 -7.749 -2.989 1.00 0.00 N ATOM 737 CA ARG A 49 -4.501 -8.280 -3.803 1.00 0.00 C ATOM 738 C ARG A 49 -4.961 -9.636 -3.278 1.00 0.00 C ATOM 739 O ARG A 49 -5.701 -10.354 -3.951 1.00 0.00 O ATOM 740 CB ARG A 49 -4.058 -8.408 -5.262 1.00 0.00 C ATOM 741 CG ARG A 49 -2.742 -9.149 -5.435 1.00 0.00 C ATOM 742 CD ARG A 49 -2.680 -9.868 -6.774 1.00 0.00 C ATOM 743 NE ARG A 49 -3.683 -10.926 -6.874 1.00 0.00 N ATOM 744 CZ ARG A 49 -4.155 -11.384 -8.028 1.00 0.00 C ATOM 745 NH1 ARG A 49 -3.718 -10.880 -9.174 1.00 0.00 N ATOM 746 NH2 ARG A 49 -5.066 -12.349 -8.036 1.00 0.00 N ATOM 0 H ARG A 49 -2.484 -7.879 -3.390 1.00 0.00 H new ATOM 0 HA ARG A 49 -5.339 -7.585 -3.744 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -4.834 -8.927 -5.825 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -3.964 -7.411 -5.693 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -1.914 -8.444 -5.360 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -2.620 -9.871 -4.627 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -2.830 -9.149 -7.579 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -1.687 -10.296 -6.910 1.00 0.00 H new ATOM 0 HE ARG A 49 -4.040 -11.335 -6.011 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -3.018 -10.139 -9.171 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -4.082 -11.234 -10.059 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -5.404 -12.739 -7.156 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -5.429 -12.701 -8.922 1.00 0.00 H new ATOM 760 N GLN A 50 -4.517 -9.980 -2.073 1.00 0.00 N ATOM 761 CA GLN A 50 -4.882 -11.251 -1.459 1.00 0.00 C ATOM 762 C GLN A 50 -5.751 -11.030 -0.226 1.00 0.00 C ATOM 763 O GLN A 50 -6.848 -11.580 -0.119 1.00 0.00 O ATOM 764 CB GLN A 50 -3.627 -12.038 -1.079 1.00 0.00 C ATOM 765 CG GLN A 50 -2.682 -12.277 -2.246 1.00 0.00 C ATOM 766 CD GLN A 50 -3.106 -13.449 -3.110 1.00 0.00 C ATOM 767 OE1 GLN A 50 -3.613 -13.266 -4.217 1.00 0.00 O ATOM 768 NE2 GLN A 50 -2.902 -14.660 -2.607 1.00 0.00 N ATOM 0 H GLN A 50 -3.904 -9.397 -1.503 1.00 0.00 H new ATOM 0 HA GLN A 50 -5.455 -11.825 -2.187 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -3.094 -11.500 -0.295 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -3.924 -12.999 -0.660 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -2.633 -11.377 -2.859 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -1.677 -12.457 -1.864 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -2.479 -14.765 -1.685 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -3.169 -15.486 -3.142 1.00 0.00 H new ATOM 777 N CYS A 51 -5.254 -10.222 0.705 1.00 0.00 N ATOM 778 CA CYS A 51 -5.984 -9.928 1.932 1.00 0.00 C ATOM 779 C CYS A 51 -6.622 -8.543 1.867 1.00 0.00 C ATOM 780 O CYS A 51 -7.453 -8.191 2.703 1.00 0.00 O ATOM 781 CB CYS A 51 -5.048 -10.013 3.139 1.00 0.00 C ATOM 782 SG CYS A 51 -3.686 -8.804 3.112 1.00 0.00 S ATOM 0 H CYS A 51 -4.348 -9.759 0.633 1.00 0.00 H new ATOM 0 HA CYS A 51 -6.776 -10.669 2.041 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -5.631 -9.867 4.048 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -4.627 -11.017 3.188 1.00 0.00 H new ATOM 0 HG CYS A 51 -2.894 -9.064 2.114 1.00 0.00 H new ATOM 787 N ASN A 52 -6.229 -7.763 0.865 1.00 0.00 N ATOM 788 CA ASN A 52 -6.762 -6.416 0.691 1.00 0.00 C ATOM 789 C ASN A 52 -6.268 -5.488 1.796 1.00 0.00 C ATOM 790 O ASN A 52 -7.063 -4.855 2.490 1.00 0.00 O ATOM 791 CB ASN A 52 -8.291 -6.449 0.683 1.00 0.00 C ATOM 792 CG ASN A 52 -8.840 -7.714 0.052 1.00 0.00 C ATOM 793 OD1 ASN A 52 -9.403 -8.568 0.737 1.00 0.00 O ATOM 794 ND2 ASN A 52 -8.676 -7.841 -1.260 1.00 0.00 N ATOM 0 H ASN A 52 -5.544 -8.040 0.162 1.00 0.00 H new ATOM 0 HA ASN A 52 -6.408 -6.032 -0.266 1.00 0.00 H new ATOM 0 HB2 ASN A 52 -8.659 -6.368 1.706 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -8.667 -5.582 0.139 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -9.023 -8.672 -1.739 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -8.203 -7.108 -1.788 1.00 0.00 H new ATOM 801 N ALA A 53 -4.950 -5.411 1.952 1.00 0.00 N ATOM 802 CA ALA A 53 -4.349 -4.558 2.970 1.00 0.00 C ATOM 803 C ALA A 53 -3.663 -3.351 2.339 1.00 0.00 C ATOM 804 O ALA A 53 -2.519 -3.438 1.893 1.00 0.00 O ATOM 805 CB ALA A 53 -3.359 -5.353 3.807 1.00 0.00 C ATOM 0 H ALA A 53 -4.278 -5.929 1.386 1.00 0.00 H new ATOM 0 HA ALA A 53 -5.145 -4.192 3.619 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -2.918 -4.704 4.563 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -3.876 -6.179 4.295 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -2.572 -5.747 3.163 1.00 0.00 H new ATOM 811 N ALA A 54 -4.369 -2.226 2.305 1.00 0.00 N ATOM 812 CA ALA A 54 -3.827 -1.001 1.731 1.00 0.00 C ATOM 813 C ALA A 54 -3.001 -0.232 2.756 1.00 0.00 C ATOM 814 O ALA A 54 -3.512 0.175 3.800 1.00 0.00 O ATOM 815 CB ALA A 54 -4.951 -0.128 1.192 1.00 0.00 C ATOM 0 H ALA A 54 -5.318 -2.138 2.668 1.00 0.00 H new ATOM 0 HA ALA A 54 -3.169 -1.276 0.907 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -4.532 0.784 0.766 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -5.496 -0.672 0.420 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -5.632 0.130 2.003 1.00 0.00 H new ATOM 821 N ILE A 55 -1.722 -0.037 2.452 1.00 0.00 N ATOM 822 CA ILE A 55 -0.826 0.684 3.349 1.00 0.00 C ATOM 823 C ILE A 55 0.076 1.638 2.575 1.00 0.00 C ATOM 824 O ILE A 55 0.074 1.650 1.343 1.00 0.00 O ATOM 825 CB ILE A 55 0.051 -0.284 4.165 1.00 0.00 C ATOM 826 CG1 ILE A 55 1.213 -0.797 3.313 1.00 0.00 C ATOM 827 CG2 ILE A 55 -0.784 -1.444 4.688 1.00 0.00 C ATOM 828 CD1 ILE A 55 2.187 -1.664 4.079 1.00 0.00 C ATOM 0 H ILE A 55 -1.283 -0.368 1.593 1.00 0.00 H new ATOM 0 HA ILE A 55 -1.455 1.256 4.031 1.00 0.00 H new ATOM 0 HB ILE A 55 0.463 0.255 5.019 1.00 0.00 H new ATOM 0 HG12 ILE A 55 0.814 -1.367 2.474 1.00 0.00 H new ATOM 0 HG13 ILE A 55 1.749 0.054 2.894 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -0.150 -2.119 5.262 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -1.579 -1.061 5.328 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -1.222 -1.984 3.849 1.00 0.00 H new ATOM 0 HD11 ILE A 55 2.984 -1.992 3.412 1.00 0.00 H new ATOM 0 HD12 ILE A 55 2.615 -1.091 4.902 1.00 0.00 H new ATOM 0 HD13 ILE A 55 1.665 -2.535 4.476 1.00 0.00 H new ATOM 840 N HIS A 56 0.849 2.437 3.303 1.00 0.00 N ATOM 841 CA HIS A 56 1.759 3.394 2.685 1.00 0.00 C ATOM 842 C HIS A 56 3.029 2.701 2.201 1.00 0.00 C ATOM 843 O HIS A 56 3.417 1.656 2.724 1.00 0.00 O ATOM 844 CB HIS A 56 2.115 4.504 3.673 1.00 0.00 C ATOM 845 CG HIS A 56 0.923 5.248 4.192 1.00 0.00 C ATOM 846 ND1 HIS A 56 0.025 4.703 5.085 1.00 0.00 N ATOM 847 CD2 HIS A 56 0.483 6.504 3.940 1.00 0.00 C ATOM 848 CE1 HIS A 56 -0.915 5.589 5.359 1.00 0.00 C ATOM 849 NE2 HIS A 56 -0.660 6.691 4.677 1.00 0.00 N ATOM 0 H HIS A 56 0.863 2.441 4.323 1.00 0.00 H new ATOM 0 HA HIS A 56 1.255 3.833 1.824 1.00 0.00 H new ATOM 0 HB2 HIS A 56 2.657 4.071 4.514 1.00 0.00 H new ATOM 0 HB3 HIS A 56 2.790 5.209 3.187 1.00 0.00 H new ATOM 0 HD2 HIS A 56 0.945 7.224 3.282 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -1.750 5.438 6.027 1.00 0.00 H new ATOM 0 HE2 HIS A 56 -1.221 7.543 4.695 1.00 0.00 H new ATOM 857 N LYS A 57 3.673 3.290 1.198 1.00 0.00 N ATOM 858 CA LYS A 57 4.899 2.731 0.643 1.00 0.00 C ATOM 859 C LYS A 57 5.953 2.543 1.731 1.00 0.00 C ATOM 860 O LYS A 57 6.785 1.638 1.656 1.00 0.00 O ATOM 861 CB LYS A 57 5.445 3.641 -0.460 1.00 0.00 C ATOM 862 CG LYS A 57 6.502 2.978 -1.327 1.00 0.00 C ATOM 863 CD LYS A 57 7.456 4.000 -1.922 1.00 0.00 C ATOM 864 CE LYS A 57 8.620 3.327 -2.633 1.00 0.00 C ATOM 865 NZ LYS A 57 9.501 2.592 -1.684 1.00 0.00 N ATOM 0 H LYS A 57 3.365 4.155 0.753 1.00 0.00 H new ATOM 0 HA LYS A 57 4.664 1.755 0.217 1.00 0.00 H new ATOM 0 HB2 LYS A 57 4.619 3.966 -1.093 1.00 0.00 H new ATOM 0 HB3 LYS A 57 5.869 4.536 -0.005 1.00 0.00 H new ATOM 0 HG2 LYS A 57 7.064 2.258 -0.731 1.00 0.00 H new ATOM 0 HG3 LYS A 57 6.019 2.420 -2.129 1.00 0.00 H new ATOM 0 HD2 LYS A 57 6.918 4.636 -2.625 1.00 0.00 H new ATOM 0 HD3 LYS A 57 7.836 4.648 -1.132 1.00 0.00 H new ATOM 0 HE2 LYS A 57 8.236 2.635 -3.382 1.00 0.00 H new ATOM 0 HE3 LYS A 57 9.205 4.079 -3.163 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 10.415 2.396 -2.140 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 9.655 3.171 -0.834 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 9.049 1.695 -1.415 1.00 0.00 H new ATOM 879 N LYS A 58 5.912 3.405 2.742 1.00 0.00 N ATOM 880 CA LYS A 58 6.861 3.333 3.846 1.00 0.00 C ATOM 881 C LYS A 58 6.356 2.395 4.938 1.00 0.00 C ATOM 882 O LYS A 58 7.144 1.744 5.624 1.00 0.00 O ATOM 883 CB LYS A 58 7.101 4.728 4.431 1.00 0.00 C ATOM 884 CG LYS A 58 5.843 5.385 4.971 1.00 0.00 C ATOM 885 CD LYS A 58 6.062 6.864 5.246 1.00 0.00 C ATOM 886 CE LYS A 58 5.776 7.708 4.013 1.00 0.00 C ATOM 887 NZ LYS A 58 6.443 9.038 4.085 1.00 0.00 N ATOM 0 H LYS A 58 5.232 4.161 2.819 1.00 0.00 H new ATOM 0 HA LYS A 58 7.801 2.940 3.458 1.00 0.00 H new ATOM 0 HB2 LYS A 58 7.836 4.655 5.233 1.00 0.00 H new ATOM 0 HB3 LYS A 58 7.532 5.367 3.660 1.00 0.00 H new ATOM 0 HG2 LYS A 58 5.031 5.263 4.254 1.00 0.00 H new ATOM 0 HG3 LYS A 58 5.535 4.885 5.889 1.00 0.00 H new ATOM 0 HD2 LYS A 58 5.416 7.183 6.064 1.00 0.00 H new ATOM 0 HD3 LYS A 58 7.090 7.027 5.569 1.00 0.00 H new ATOM 0 HE2 LYS A 58 6.117 7.178 3.123 1.00 0.00 H new ATOM 0 HE3 LYS A 58 4.700 7.846 3.909 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 6.224 9.583 3.227 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 6.099 9.554 4.920 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 7.472 8.907 4.158 1.00 0.00 H new ATOM 901 N CYS A 59 5.038 2.326 5.091 1.00 0.00 N ATOM 902 CA CYS A 59 4.428 1.466 6.097 1.00 0.00 C ATOM 903 C CYS A 59 4.727 -0.002 5.811 1.00 0.00 C ATOM 904 O CYS A 59 4.633 -0.850 6.699 1.00 0.00 O ATOM 905 CB CYS A 59 2.914 1.690 6.139 1.00 0.00 C ATOM 906 SG CYS A 59 2.387 2.979 7.314 1.00 0.00 S ATOM 0 H CYS A 59 4.371 2.856 4.530 1.00 0.00 H new ATOM 0 HA CYS A 59 4.855 1.724 7.066 1.00 0.00 H new ATOM 0 HB2 CYS A 59 2.569 1.960 5.141 1.00 0.00 H new ATOM 0 HB3 CYS A 59 2.426 0.752 6.402 1.00 0.00 H new ATOM 0 HG CYS A 59 1.137 3.269 7.108 1.00 0.00 H new ATOM 911 N ILE A 60 5.089 -0.295 4.567 1.00 0.00 N ATOM 912 CA ILE A 60 5.403 -1.660 4.164 1.00 0.00 C ATOM 913 C ILE A 60 6.536 -2.235 5.008 1.00 0.00 C ATOM 914 O ILE A 60 6.492 -3.395 5.419 1.00 0.00 O ATOM 915 CB ILE A 60 5.798 -1.733 2.677 1.00 0.00 C ATOM 916 CG1 ILE A 60 5.433 -3.099 2.096 1.00 0.00 C ATOM 917 CG2 ILE A 60 7.286 -1.460 2.511 1.00 0.00 C ATOM 918 CD1 ILE A 60 5.596 -3.180 0.593 1.00 0.00 C ATOM 0 H ILE A 60 5.172 0.395 3.820 1.00 0.00 H new ATOM 0 HA ILE A 60 4.500 -2.250 4.320 1.00 0.00 H new ATOM 0 HB ILE A 60 5.245 -0.969 2.131 1.00 0.00 H new ATOM 0 HG12 ILE A 60 6.057 -3.862 2.563 1.00 0.00 H new ATOM 0 HG13 ILE A 60 4.400 -3.330 2.354 1.00 0.00 H new ATOM 0 HG21 ILE A 60 7.550 -1.515 1.455 1.00 0.00 H new ATOM 0 HG22 ILE A 60 7.518 -0.465 2.892 1.00 0.00 H new ATOM 0 HG23 ILE A 60 7.857 -2.204 3.067 1.00 0.00 H new ATOM 0 HD11 ILE A 60 5.319 -4.177 0.250 1.00 0.00 H new ATOM 0 HD12 ILE A 60 4.952 -2.441 0.117 1.00 0.00 H new ATOM 0 HD13 ILE A 60 6.634 -2.980 0.328 1.00 0.00 H new ATOM 930 N ASP A 61 7.550 -1.415 5.264 1.00 0.00 N ATOM 931 CA ASP A 61 8.694 -1.840 6.061 1.00 0.00 C ATOM 932 C ASP A 61 8.382 -1.746 7.552 1.00 0.00 C ATOM 933 O ASP A 61 9.224 -2.057 8.395 1.00 0.00 O ATOM 934 CB ASP A 61 9.920 -0.987 5.730 1.00 0.00 C ATOM 935 CG ASP A 61 10.490 -1.302 4.361 1.00 0.00 C ATOM 936 OD1 ASP A 61 10.007 -0.719 3.369 1.00 0.00 O ATOM 937 OD2 ASP A 61 11.420 -2.133 4.282 1.00 0.00 O ATOM 0 H ASP A 61 7.602 -0.452 4.931 1.00 0.00 H new ATOM 0 HA ASP A 61 8.909 -2.880 5.817 1.00 0.00 H new ATOM 0 HB2 ASP A 61 9.648 0.068 5.774 1.00 0.00 H new ATOM 0 HB3 ASP A 61 10.688 -1.150 6.487 1.00 0.00 H new ATOM 942 N LYS A 62 7.167 -1.314 7.872 1.00 0.00 N ATOM 943 CA LYS A 62 6.742 -1.179 9.259 1.00 0.00 C ATOM 944 C LYS A 62 5.685 -2.221 9.609 1.00 0.00 C ATOM 945 O LYS A 62 5.092 -2.180 10.687 1.00 0.00 O ATOM 946 CB LYS A 62 6.190 0.227 9.510 1.00 0.00 C ATOM 947 CG LYS A 62 7.174 1.335 9.178 1.00 0.00 C ATOM 948 CD LYS A 62 8.116 1.611 10.338 1.00 0.00 C ATOM 949 CE LYS A 62 7.401 2.318 11.480 1.00 0.00 C ATOM 950 NZ LYS A 62 6.830 1.352 12.459 1.00 0.00 N ATOM 0 H LYS A 62 6.458 -1.051 7.187 1.00 0.00 H new ATOM 0 HA LYS A 62 7.611 -1.341 9.896 1.00 0.00 H new ATOM 0 HB2 LYS A 62 5.287 0.365 8.916 1.00 0.00 H new ATOM 0 HB3 LYS A 62 5.899 0.312 10.557 1.00 0.00 H new ATOM 0 HG2 LYS A 62 7.752 1.057 8.297 1.00 0.00 H new ATOM 0 HG3 LYS A 62 6.628 2.244 8.927 1.00 0.00 H new ATOM 0 HD2 LYS A 62 8.538 0.672 10.697 1.00 0.00 H new ATOM 0 HD3 LYS A 62 8.949 2.224 9.994 1.00 0.00 H new ATOM 0 HE2 LYS A 62 8.099 2.982 11.990 1.00 0.00 H new ATOM 0 HE3 LYS A 62 6.603 2.942 11.078 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 5.791 1.385 12.414 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 7.156 0.391 12.229 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 7.143 1.604 13.418 1.00 0.00 H new ATOM 964 N ILE A 63 5.456 -3.155 8.693 1.00 0.00 N ATOM 965 CA ILE A 63 4.472 -4.209 8.907 1.00 0.00 C ATOM 966 C ILE A 63 4.990 -5.251 9.894 1.00 0.00 C ATOM 967 O ILE A 63 6.187 -5.535 9.943 1.00 0.00 O ATOM 968 CB ILE A 63 4.103 -4.911 7.586 1.00 0.00 C ATOM 969 CG1 ILE A 63 3.434 -3.922 6.629 1.00 0.00 C ATOM 970 CG2 ILE A 63 3.190 -6.098 7.854 1.00 0.00 C ATOM 971 CD1 ILE A 63 3.212 -4.482 5.241 1.00 0.00 C ATOM 0 H ILE A 63 5.938 -3.204 7.796 1.00 0.00 H new ATOM 0 HA ILE A 63 3.582 -3.732 9.317 1.00 0.00 H new ATOM 0 HB ILE A 63 5.016 -5.279 7.119 1.00 0.00 H new ATOM 0 HG12 ILE A 63 2.475 -3.617 7.047 1.00 0.00 H new ATOM 0 HG13 ILE A 63 4.050 -3.026 6.556 1.00 0.00 H new ATOM 0 HG21 ILE A 63 2.938 -6.583 6.911 1.00 0.00 H new ATOM 0 HG22 ILE A 63 3.700 -6.810 8.504 1.00 0.00 H new ATOM 0 HG23 ILE A 63 2.277 -5.753 8.339 1.00 0.00 H new ATOM 0 HD11 ILE A 63 2.734 -3.727 4.616 1.00 0.00 H new ATOM 0 HD12 ILE A 63 4.171 -4.761 4.804 1.00 0.00 H new ATOM 0 HD13 ILE A 63 2.571 -5.361 5.302 1.00 0.00 H new