USER MOD reduce.3.24.130724 H: found=0, std=0, add=295, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 290 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 Single : A 1 HIS : no HD1:sc= -0.0143 X(o=-0.014,f=-0.014) USER MOD Single : A 1 HIS N :NH3+ -163:sc= -0.146 (180deg=-0.574) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0.0229 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ -169:sc= 1.01 (180deg=0.893) USER MOD Single : A 13 GLN :FLIP amide:sc= 0 F(o=-0.6,f=0) USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.107) USER MOD Single : A 31 HIS : no HE2:sc= -0.0727 K(o=-0.073,f=-1.4) USER MOD Single : A 32 LYS NZ :NH3+ -177:sc= 1.3 (180deg=1.24) USER MOD Single : A 33 TYR OH : rot 58:sc= 0.673 USER MOD Single : A 37 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -9.472 -16.418 -7.195 1.00 0.00 N ATOM 2 CA HIS A 1 -8.449 -15.388 -7.128 1.00 0.00 C ATOM 3 C HIS A 1 -7.082 -16.034 -7.144 1.00 0.00 C ATOM 4 O HIS A 1 -6.103 -15.453 -7.626 1.00 0.00 O ATOM 5 CB HIS A 1 -8.605 -14.542 -5.857 1.00 0.00 C ATOM 6 CG HIS A 1 -9.910 -13.814 -5.752 1.00 0.00 C ATOM 7 ND1 HIS A 1 -10.991 -14.283 -5.039 1.00 0.00 N ATOM 8 CD2 HIS A 1 -10.291 -12.619 -6.268 1.00 0.00 C ATOM 9 CE1 HIS A 1 -11.974 -13.394 -5.134 1.00 0.00 C ATOM 10 NE2 HIS A 1 -11.602 -12.351 -5.872 1.00 0.00 N ATOM 0 H1 HIS A 1 -10.378 -15.990 -7.472 1.00 0.00 H new ATOM 0 H2 HIS A 1 -9.198 -17.134 -7.898 1.00 0.00 H new ATOM 0 H3 HIS A 1 -9.572 -16.869 -6.263 1.00 0.00 H new ATOM 0 HA HIS A 1 -8.559 -14.733 -7.992 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -8.494 -15.191 -4.988 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -7.794 -13.815 -5.818 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -9.679 -11.978 -6.885 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -12.945 -13.503 -4.674 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -12.159 -11.528 -6.101 1.00 0.00 H new ATOM 18 N GLY A 2 -7.036 -17.242 -6.655 1.00 0.00 N ATOM 19 CA GLY A 2 -5.810 -17.979 -6.563 1.00 0.00 C ATOM 20 C GLY A 2 -5.572 -18.423 -5.149 1.00 0.00 C ATOM 21 O GLY A 2 -6.523 -18.549 -4.370 1.00 0.00 O ATOM 0 H GLY A 2 -7.853 -17.744 -6.308 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -5.849 -18.847 -7.222 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -4.979 -17.359 -6.901 1.00 0.00 H new ATOM 25 N GLU A 3 -4.325 -18.608 -4.791 1.00 0.00 N ATOM 26 CA GLU A 3 -3.977 -19.053 -3.453 1.00 0.00 C ATOM 27 C GLU A 3 -3.915 -17.885 -2.499 1.00 0.00 C ATOM 28 O GLU A 3 -3.944 -18.058 -1.288 1.00 0.00 O ATOM 29 CB GLU A 3 -2.664 -19.839 -3.426 1.00 0.00 C ATOM 30 CG GLU A 3 -2.760 -21.283 -3.910 1.00 0.00 C ATOM 31 CD GLU A 3 -3.240 -21.422 -5.324 1.00 0.00 C ATOM 32 OE1 GLU A 3 -2.440 -21.216 -6.250 1.00 0.00 O ATOM 33 OE2 GLU A 3 -4.433 -21.739 -5.535 1.00 0.00 O ATOM 0 H GLU A 3 -3.526 -18.458 -5.407 1.00 0.00 H new ATOM 0 HA GLU A 3 -4.766 -19.731 -3.128 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -1.933 -19.315 -4.041 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -2.281 -19.840 -2.406 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -1.779 -21.751 -3.823 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -3.435 -21.832 -3.253 1.00 0.00 H new ATOM 40 N GLY A 4 -3.810 -16.712 -3.037 1.00 0.00 N ATOM 41 CA GLY A 4 -3.820 -15.536 -2.237 1.00 0.00 C ATOM 42 C GLY A 4 -5.097 -14.788 -2.455 1.00 0.00 C ATOM 43 O GLY A 4 -5.596 -14.723 -3.584 1.00 0.00 O ATOM 0 H GLY A 4 -3.715 -16.546 -4.039 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -3.717 -15.800 -1.184 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -2.969 -14.904 -2.492 1.00 0.00 H new ATOM 47 N THR A 5 -5.673 -14.286 -1.407 1.00 0.00 N ATOM 48 CA THR A 5 -6.864 -13.499 -1.530 1.00 0.00 C ATOM 49 C THR A 5 -6.449 -12.032 -1.580 1.00 0.00 C ATOM 50 O THR A 5 -5.980 -11.476 -0.581 1.00 0.00 O ATOM 51 CB THR A 5 -7.793 -13.742 -0.329 1.00 0.00 C ATOM 52 OG1 THR A 5 -8.014 -15.157 -0.159 1.00 0.00 O ATOM 53 CG2 THR A 5 -9.127 -13.048 -0.529 1.00 0.00 C ATOM 0 H THR A 5 -5.337 -14.407 -0.452 1.00 0.00 H new ATOM 0 HA THR A 5 -7.405 -13.775 -2.435 1.00 0.00 H new ATOM 0 HB THR A 5 -7.314 -13.333 0.560 1.00 0.00 H new ATOM 0 HG1 THR A 5 -8.605 -15.306 0.608 1.00 0.00 H new ATOM 0 HG21 THR A 5 -9.767 -13.234 0.333 1.00 0.00 H new ATOM 0 HG22 THR A 5 -8.967 -11.975 -0.637 1.00 0.00 H new ATOM 0 HG23 THR A 5 -9.607 -13.435 -1.428 1.00 0.00 H new ATOM 61 N PHE A 6 -6.589 -11.432 -2.738 1.00 0.00 N ATOM 62 CA PHE A 6 -6.143 -10.074 -2.960 1.00 0.00 C ATOM 63 C PHE A 6 -7.123 -9.085 -2.360 1.00 0.00 C ATOM 64 O PHE A 6 -8.202 -8.848 -2.900 1.00 0.00 O ATOM 65 CB PHE A 6 -5.941 -9.816 -4.462 1.00 0.00 C ATOM 66 CG PHE A 6 -4.971 -10.777 -5.108 1.00 0.00 C ATOM 67 CD1 PHE A 6 -3.603 -10.589 -4.987 1.00 0.00 C ATOM 68 CD2 PHE A 6 -5.431 -11.875 -5.824 1.00 0.00 C ATOM 69 CE1 PHE A 6 -2.714 -11.477 -5.566 1.00 0.00 C ATOM 70 CE2 PHE A 6 -4.546 -12.763 -6.406 1.00 0.00 C ATOM 71 CZ PHE A 6 -3.187 -12.565 -6.275 1.00 0.00 C ATOM 0 H PHE A 6 -7.015 -11.870 -3.554 1.00 0.00 H new ATOM 0 HA PHE A 6 -5.184 -9.936 -2.462 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -6.904 -9.887 -4.968 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -5.581 -8.797 -4.603 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -3.227 -9.740 -4.435 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -6.494 -12.037 -5.927 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -1.650 -11.320 -5.464 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -4.918 -13.611 -6.962 1.00 0.00 H new ATOM 0 HZ PHE A 6 -2.494 -13.259 -6.726 1.00 0.00 H new ATOM 81 N THR A 7 -6.752 -8.535 -1.246 1.00 0.00 N ATOM 82 CA THR A 7 -7.581 -7.622 -0.540 1.00 0.00 C ATOM 83 C THR A 7 -6.769 -6.372 -0.207 1.00 0.00 C ATOM 84 O THR A 7 -5.532 -6.436 -0.114 1.00 0.00 O ATOM 85 CB THR A 7 -8.183 -8.292 0.745 1.00 0.00 C ATOM 86 OG1 THR A 7 -9.156 -7.437 1.357 1.00 0.00 O ATOM 87 CG2 THR A 7 -7.108 -8.645 1.769 1.00 0.00 C ATOM 0 H THR A 7 -5.852 -8.713 -0.800 1.00 0.00 H new ATOM 0 HA THR A 7 -8.426 -7.332 -1.164 1.00 0.00 H new ATOM 0 HB THR A 7 -8.660 -9.216 0.419 1.00 0.00 H new ATOM 0 HG1 THR A 7 -9.520 -7.874 2.155 1.00 0.00 H new ATOM 0 HG21 THR A 7 -7.573 -9.106 2.640 1.00 0.00 H new ATOM 0 HG22 THR A 7 -6.398 -9.343 1.325 1.00 0.00 H new ATOM 0 HG23 THR A 7 -6.584 -7.739 2.074 1.00 0.00 H new ATOM 95 N SER A 8 -7.436 -5.253 -0.099 1.00 0.00 N ATOM 96 CA SER A 8 -6.797 -4.007 0.187 1.00 0.00 C ATOM 97 C SER A 8 -6.243 -3.982 1.607 1.00 0.00 C ATOM 98 O SER A 8 -6.888 -4.483 2.540 1.00 0.00 O ATOM 99 CB SER A 8 -7.791 -2.885 -0.045 1.00 0.00 C ATOM 100 OG SER A 8 -9.039 -3.174 0.580 1.00 0.00 O ATOM 0 H SER A 8 -8.448 -5.186 -0.209 1.00 0.00 H new ATOM 0 HA SER A 8 -5.945 -3.874 -0.480 1.00 0.00 H new ATOM 0 HB2 SER A 8 -7.390 -1.951 0.349 1.00 0.00 H new ATOM 0 HB3 SER A 8 -7.940 -2.741 -1.115 1.00 0.00 H new ATOM 0 HG SER A 8 -9.664 -2.437 0.419 1.00 0.00 H new ATOM 106 N ASP A 9 -5.032 -3.431 1.746 1.00 0.00 N ATOM 107 CA ASP A 9 -4.328 -3.305 3.034 1.00 0.00 C ATOM 108 C ASP A 9 -4.059 -4.666 3.633 1.00 0.00 C ATOM 109 O ASP A 9 -3.960 -4.804 4.859 1.00 0.00 O ATOM 110 CB ASP A 9 -5.111 -2.444 4.036 1.00 0.00 C ATOM 111 CG ASP A 9 -5.237 -1.001 3.638 1.00 0.00 C ATOM 112 OD1 ASP A 9 -6.204 -0.649 2.931 1.00 0.00 O ATOM 113 OD2 ASP A 9 -4.385 -0.179 4.034 1.00 0.00 O ATOM 0 H ASP A 9 -4.504 -3.054 0.959 1.00 0.00 H new ATOM 0 HA ASP A 9 -3.380 -2.807 2.830 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -6.109 -2.865 4.158 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -4.621 -2.500 5.008 1.00 0.00 H new ATOM 118 N LEU A 10 -3.892 -5.658 2.764 1.00 0.00 N ATOM 119 CA LEU A 10 -3.650 -7.038 3.165 1.00 0.00 C ATOM 120 C LEU A 10 -2.363 -7.101 3.987 1.00 0.00 C ATOM 121 O LEU A 10 -2.328 -7.699 5.067 1.00 0.00 O ATOM 122 CB LEU A 10 -3.506 -7.864 1.855 1.00 0.00 C ATOM 123 CG LEU A 10 -3.388 -9.416 1.903 1.00 0.00 C ATOM 124 CD1 LEU A 10 -3.430 -9.958 0.489 1.00 0.00 C ATOM 125 CD2 LEU A 10 -2.095 -9.893 2.558 1.00 0.00 C ATOM 0 H LEU A 10 -3.921 -5.525 1.753 1.00 0.00 H new ATOM 0 HA LEU A 10 -4.461 -7.433 3.777 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.367 -7.627 1.230 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.623 -7.491 1.336 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.222 -9.782 2.503 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.348 -11.045 0.513 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.372 -9.676 0.019 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.600 -9.544 -0.084 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.070 -10.983 2.562 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.241 -9.513 1.997 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.049 -9.525 3.583 1.00 0.00 H new ATOM 137 N SER A 11 -1.336 -6.447 3.501 1.00 0.00 N ATOM 138 CA SER A 11 -0.112 -6.362 4.233 1.00 0.00 C ATOM 139 C SER A 11 0.094 -4.912 4.677 1.00 0.00 C ATOM 140 O SER A 11 0.834 -4.634 5.630 1.00 0.00 O ATOM 141 CB SER A 11 1.047 -6.875 3.338 1.00 0.00 C ATOM 142 OG SER A 11 2.308 -6.884 4.003 1.00 0.00 O ATOM 0 H SER A 11 -1.331 -5.968 2.600 1.00 0.00 H new ATOM 0 HA SER A 11 -0.140 -6.985 5.127 1.00 0.00 H new ATOM 0 HB2 SER A 11 0.816 -7.884 2.998 1.00 0.00 H new ATOM 0 HB3 SER A 11 1.116 -6.247 2.449 1.00 0.00 H new ATOM 0 HG SER A 11 2.998 -7.217 3.392 1.00 0.00 H new ATOM 148 N LYS A 12 -0.638 -3.994 4.002 1.00 0.00 N ATOM 149 CA LYS A 12 -0.620 -2.536 4.239 1.00 0.00 C ATOM 150 C LYS A 12 0.833 -1.981 4.234 1.00 0.00 C ATOM 151 O LYS A 12 1.136 -0.923 4.791 1.00 0.00 O ATOM 152 CB LYS A 12 -1.335 -2.226 5.547 1.00 0.00 C ATOM 153 CG LYS A 12 -1.768 -0.788 5.691 1.00 0.00 C ATOM 154 CD LYS A 12 -2.359 -0.558 7.047 1.00 0.00 C ATOM 155 CE LYS A 12 -2.919 0.853 7.192 1.00 0.00 C ATOM 156 NZ LYS A 12 -4.124 1.081 6.356 1.00 0.00 N ATOM 0 H LYS A 12 -1.278 -4.260 3.253 1.00 0.00 H new ATOM 0 HA LYS A 12 -1.149 -2.038 3.426 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -2.212 -2.868 5.629 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -0.676 -2.480 6.377 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -0.914 -0.127 5.542 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -2.500 -0.542 4.921 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -3.153 -1.284 7.225 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -1.597 -0.726 7.808 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -3.168 1.035 8.238 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -2.150 1.575 6.917 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -4.353 2.095 6.346 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -3.939 0.758 5.385 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -4.926 0.549 6.751 1.00 0.00 H new ATOM 170 N GLN A 13 1.695 -2.695 3.576 1.00 0.00 N ATOM 171 CA GLN A 13 3.080 -2.371 3.462 1.00 0.00 C ATOM 172 C GLN A 13 3.289 -1.428 2.291 1.00 0.00 C ATOM 173 O GLN A 13 4.005 -0.437 2.394 1.00 0.00 O ATOM 174 CB GLN A 13 3.874 -3.667 3.265 1.00 0.00 C ATOM 175 CG GLN A 13 5.318 -3.454 2.892 1.00 0.00 C ATOM 176 CD GLN A 13 6.146 -2.749 3.959 1.00 0.00 C ATOM 177 OE1 GLN A 13 5.883 -3.033 5.206 1.00 0.00 O flip ATOM 178 NE2 GLN A 13 7.059 -1.987 3.640 1.00 0.00 N flip ATOM 0 H GLN A 13 1.440 -3.552 3.086 1.00 0.00 H new ATOM 0 HA GLN A 13 3.427 -1.873 4.367 1.00 0.00 H new ATOM 0 HB2 GLN A 13 3.830 -4.251 4.185 1.00 0.00 H new ATOM 0 HB3 GLN A 13 3.393 -4.260 2.487 1.00 0.00 H new ATOM 0 HG2 GLN A 13 5.772 -4.422 2.678 1.00 0.00 H new ATOM 0 HG3 GLN A 13 5.361 -2.871 1.972 1.00 0.00 H new ATOM 0 HE21 GLN A 13 7.236 -1.788 2.656 1.00 0.00 H new ATOM 0 HE22 GLN A 13 7.638 -1.555 4.360 1.00 0.00 H new ATOM 187 N MET A 14 2.666 -1.746 1.192 1.00 0.00 N ATOM 188 CA MET A 14 2.767 -0.952 0.007 1.00 0.00 C ATOM 189 C MET A 14 1.467 -0.212 -0.195 1.00 0.00 C ATOM 190 O MET A 14 0.486 -0.776 -0.697 1.00 0.00 O ATOM 191 CB MET A 14 3.047 -1.813 -1.230 1.00 0.00 C ATOM 192 CG MET A 14 4.311 -2.649 -1.193 1.00 0.00 C ATOM 193 SD MET A 14 4.529 -3.589 -2.728 1.00 0.00 S ATOM 194 CE MET A 14 6.036 -4.492 -2.370 1.00 0.00 C ATOM 0 H MET A 14 2.071 -2.569 1.095 1.00 0.00 H new ATOM 0 HA MET A 14 3.598 -0.257 0.131 1.00 0.00 H new ATOM 0 HB2 MET A 14 2.199 -2.481 -1.381 1.00 0.00 H new ATOM 0 HB3 MET A 14 3.095 -1.158 -2.100 1.00 0.00 H new ATOM 0 HG2 MET A 14 5.173 -2.001 -1.036 1.00 0.00 H new ATOM 0 HG3 MET A 14 4.270 -3.335 -0.347 1.00 0.00 H new ATOM 0 HE1 MET A 14 6.298 -5.116 -3.224 1.00 0.00 H new ATOM 0 HE2 MET A 14 6.844 -3.788 -2.174 1.00 0.00 H new ATOM 0 HE3 MET A 14 5.883 -5.122 -1.494 1.00 0.00 H new ATOM 204 N GLU A 15 1.421 0.994 0.240 1.00 0.00 N ATOM 205 CA GLU A 15 0.267 1.816 0.058 1.00 0.00 C ATOM 206 C GLU A 15 0.568 2.848 -1.006 1.00 0.00 C ATOM 207 O GLU A 15 1.737 3.099 -1.313 1.00 0.00 O ATOM 208 CB GLU A 15 -0.171 2.478 1.376 1.00 0.00 C ATOM 209 CG GLU A 15 0.788 3.490 1.957 1.00 0.00 C ATOM 210 CD GLU A 15 2.097 2.914 2.460 1.00 0.00 C ATOM 211 OE1 GLU A 15 3.035 2.756 1.655 1.00 0.00 O ATOM 212 OE2 GLU A 15 2.214 2.629 3.668 1.00 0.00 O ATOM 0 H GLU A 15 2.187 1.448 0.738 1.00 0.00 H new ATOM 0 HA GLU A 15 -0.568 1.195 -0.266 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.131 2.968 1.212 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.335 1.695 2.116 1.00 0.00 H new ATOM 0 HG2 GLU A 15 1.006 4.240 1.197 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.294 4.005 2.781 1.00 0.00 H new ATOM 219 N GLU A 16 -0.438 3.392 -1.629 1.00 0.00 N ATOM 220 CA GLU A 16 -0.188 4.418 -2.603 1.00 0.00 C ATOM 221 C GLU A 16 -0.783 5.732 -2.140 1.00 0.00 C ATOM 222 O GLU A 16 -0.245 6.802 -2.408 1.00 0.00 O ATOM 223 CB GLU A 16 -0.688 4.043 -4.004 1.00 0.00 C ATOM 224 CG GLU A 16 -2.194 4.019 -4.188 1.00 0.00 C ATOM 225 CD GLU A 16 -2.561 3.830 -5.630 1.00 0.00 C ATOM 226 OE1 GLU A 16 -2.064 4.596 -6.483 1.00 0.00 O ATOM 227 OE2 GLU A 16 -3.357 2.926 -5.949 1.00 0.00 O ATOM 0 H GLU A 16 -1.419 3.150 -1.486 1.00 0.00 H new ATOM 0 HA GLU A 16 0.893 4.529 -2.688 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -0.266 4.748 -4.720 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -0.295 3.058 -4.257 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -2.623 3.213 -3.592 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -2.623 4.951 -3.820 1.00 0.00 H new ATOM 234 N GLU A 17 -1.869 5.652 -1.418 1.00 0.00 N ATOM 235 CA GLU A 17 -2.522 6.783 -0.915 1.00 0.00 C ATOM 236 C GLU A 17 -1.647 7.435 0.114 1.00 0.00 C ATOM 237 O GLU A 17 -1.142 6.802 1.036 1.00 0.00 O ATOM 238 CB GLU A 17 -3.898 6.442 -0.359 1.00 0.00 C ATOM 239 CG GLU A 17 -4.884 5.928 -1.401 1.00 0.00 C ATOM 240 CD GLU A 17 -6.216 5.537 -0.805 1.00 0.00 C ATOM 241 OE1 GLU A 17 -7.092 6.416 -0.616 1.00 0.00 O ATOM 242 OE2 GLU A 17 -6.409 4.335 -0.508 1.00 0.00 O ATOM 0 H GLU A 17 -2.317 4.770 -1.170 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.694 7.486 -1.730 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.786 5.689 0.421 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -4.317 7.330 0.114 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.041 6.698 -2.156 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.452 5.066 -1.909 1.00 0.00 H new ATOM 249 N ALA A 18 -1.430 8.667 -0.156 1.00 0.00 N ATOM 250 CA ALA A 18 -0.576 9.609 0.589 1.00 0.00 C ATOM 251 C ALA A 18 0.913 9.361 0.332 1.00 0.00 C ATOM 252 O ALA A 18 1.769 10.015 0.903 1.00 0.00 O ATOM 253 CB ALA A 18 -0.898 9.629 2.079 1.00 0.00 C ATOM 0 H ALA A 18 -1.865 9.112 -0.964 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.805 10.603 0.206 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -0.242 10.338 2.584 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.936 9.929 2.223 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.747 8.634 2.497 1.00 0.00 H new ATOM 259 N VAL A 19 1.197 8.460 -0.583 1.00 0.00 N ATOM 260 CA VAL A 19 2.550 8.222 -1.045 1.00 0.00 C ATOM 261 C VAL A 19 2.647 8.864 -2.416 1.00 0.00 C ATOM 262 O VAL A 19 3.578 9.595 -2.726 1.00 0.00 O ATOM 263 CB VAL A 19 2.857 6.705 -1.132 1.00 0.00 C ATOM 264 CG1 VAL A 19 4.280 6.463 -1.591 1.00 0.00 C ATOM 265 CG2 VAL A 19 2.626 6.050 0.215 1.00 0.00 C ATOM 0 H VAL A 19 0.495 7.870 -1.030 1.00 0.00 H new ATOM 0 HA VAL A 19 3.277 8.645 -0.351 1.00 0.00 H new ATOM 0 HB VAL A 19 2.183 6.263 -1.866 1.00 0.00 H new ATOM 0 HG11 VAL A 19 4.468 5.391 -1.643 1.00 0.00 H new ATOM 0 HG12 VAL A 19 4.424 6.905 -2.577 1.00 0.00 H new ATOM 0 HG13 VAL A 19 4.973 6.919 -0.884 1.00 0.00 H new ATOM 0 HG21 VAL A 19 2.844 4.984 0.144 1.00 0.00 H new ATOM 0 HG22 VAL A 19 3.280 6.506 0.958 1.00 0.00 H new ATOM 0 HG23 VAL A 19 1.587 6.188 0.513 1.00 0.00 H new ATOM 275 N ARG A 20 1.587 8.646 -3.188 1.00 0.00 N ATOM 276 CA ARG A 20 1.371 9.248 -4.498 1.00 0.00 C ATOM 277 C ARG A 20 1.469 10.765 -4.415 1.00 0.00 C ATOM 278 O ARG A 20 1.991 11.414 -5.307 1.00 0.00 O ATOM 279 CB ARG A 20 -0.040 8.869 -4.993 1.00 0.00 C ATOM 280 CG ARG A 20 -0.226 7.419 -5.402 1.00 0.00 C ATOM 281 CD ARG A 20 0.653 7.037 -6.569 1.00 0.00 C ATOM 282 NE ARG A 20 0.500 5.625 -6.925 1.00 0.00 N ATOM 283 CZ ARG A 20 1.485 4.863 -7.428 1.00 0.00 C ATOM 284 NH1 ARG A 20 2.673 5.393 -7.696 1.00 0.00 N ATOM 285 NH2 ARG A 20 1.279 3.587 -7.679 1.00 0.00 N ATOM 0 H ARG A 20 0.829 8.024 -2.908 1.00 0.00 H new ATOM 0 HA ARG A 20 2.134 8.881 -5.185 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -0.756 9.100 -4.204 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -0.289 9.502 -5.844 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -0.001 6.773 -4.554 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -1.270 7.249 -5.665 1.00 0.00 H new ATOM 0 HD2 ARG A 20 0.405 7.658 -7.430 1.00 0.00 H new ATOM 0 HD3 ARG A 20 1.695 7.238 -6.321 1.00 0.00 H new ATOM 0 HE ARG A 20 -0.413 5.193 -6.782 1.00 0.00 H new ATOM 0 HH11 ARG A 20 2.841 6.384 -7.520 1.00 0.00 H new ATOM 0 HH12 ARG A 20 3.417 4.809 -8.078 1.00 0.00 H new ATOM 0 HH21 ARG A 20 0.367 3.171 -7.491 1.00 0.00 H new ATOM 0 HH22 ARG A 20 2.032 3.014 -8.061 1.00 0.00 H new ATOM 299 N CYS A 21 1.012 11.298 -3.308 1.00 0.00 N ATOM 300 CA CYS A 21 0.915 12.726 -3.091 1.00 0.00 C ATOM 301 C CYS A 21 2.099 13.233 -2.250 1.00 0.00 C ATOM 302 O CYS A 21 2.288 14.422 -2.105 1.00 0.00 O ATOM 303 CB CYS A 21 -0.456 13.021 -2.410 1.00 0.00 C ATOM 304 SG CYS A 21 -0.801 14.757 -1.922 1.00 0.00 S ATOM 0 H CYS A 21 0.690 10.743 -2.515 1.00 0.00 H new ATOM 0 HA CYS A 21 0.964 13.259 -4.041 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.246 12.699 -3.089 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.530 12.399 -1.518 1.00 0.00 H new ATOM 309 N PHE A 22 2.946 12.313 -1.792 1.00 0.00 N ATOM 310 CA PHE A 22 4.014 12.636 -0.836 1.00 0.00 C ATOM 311 C PHE A 22 5.077 13.523 -1.465 1.00 0.00 C ATOM 312 O PHE A 22 5.229 14.678 -1.090 1.00 0.00 O ATOM 313 CB PHE A 22 4.668 11.357 -0.341 1.00 0.00 C ATOM 314 CG PHE A 22 5.537 11.510 0.876 1.00 0.00 C ATOM 315 CD1 PHE A 22 6.877 11.830 0.766 1.00 0.00 C ATOM 316 CD2 PHE A 22 5.004 11.318 2.130 1.00 0.00 C ATOM 317 CE1 PHE A 22 7.667 11.959 1.886 1.00 0.00 C ATOM 318 CE2 PHE A 22 5.787 11.444 3.260 1.00 0.00 C ATOM 319 CZ PHE A 22 7.121 11.766 3.137 1.00 0.00 C ATOM 0 H PHE A 22 2.916 11.331 -2.067 1.00 0.00 H new ATOM 0 HA PHE A 22 3.560 13.175 -0.004 1.00 0.00 H new ATOM 0 HB2 PHE A 22 3.886 10.630 -0.120 1.00 0.00 H new ATOM 0 HB3 PHE A 22 5.271 10.941 -1.148 1.00 0.00 H new ATOM 0 HD1 PHE A 22 7.310 11.981 -0.212 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.959 11.065 2.232 1.00 0.00 H new ATOM 0 HE1 PHE A 22 8.712 12.211 1.785 1.00 0.00 H new ATOM 0 HE2 PHE A 22 5.355 11.291 4.238 1.00 0.00 H new ATOM 0 HZ PHE A 22 7.737 11.867 4.018 1.00 0.00 H new ATOM 329 N ILE A 23 5.782 12.987 -2.455 1.00 0.00 N ATOM 330 CA ILE A 23 6.883 13.706 -3.089 1.00 0.00 C ATOM 331 C ILE A 23 6.343 14.892 -3.892 1.00 0.00 C ATOM 332 O ILE A 23 7.043 15.894 -4.112 1.00 0.00 O ATOM 333 CB ILE A 23 7.773 12.750 -3.964 1.00 0.00 C ATOM 334 CG1 ILE A 23 8.388 11.632 -3.090 1.00 0.00 C ATOM 335 CG2 ILE A 23 8.878 13.505 -4.697 1.00 0.00 C ATOM 336 CD1 ILE A 23 9.350 12.122 -2.012 1.00 0.00 C ATOM 0 H ILE A 23 5.611 12.057 -2.837 1.00 0.00 H new ATOM 0 HA ILE A 23 7.535 14.099 -2.309 1.00 0.00 H new ATOM 0 HB ILE A 23 7.122 12.305 -4.716 1.00 0.00 H new ATOM 0 HG12 ILE A 23 7.580 11.077 -2.612 1.00 0.00 H new ATOM 0 HG13 ILE A 23 8.916 10.932 -3.738 1.00 0.00 H new ATOM 0 HG21 ILE A 23 9.467 12.804 -5.288 1.00 0.00 H new ATOM 0 HG22 ILE A 23 8.434 14.251 -5.355 1.00 0.00 H new ATOM 0 HG23 ILE A 23 9.524 14.000 -3.971 1.00 0.00 H new ATOM 0 HD11 ILE A 23 9.731 11.270 -1.450 1.00 0.00 H new ATOM 0 HD12 ILE A 23 10.182 12.650 -2.479 1.00 0.00 H new ATOM 0 HD13 ILE A 23 8.826 12.797 -1.336 1.00 0.00 H new ATOM 348 N GLU A 24 5.078 14.801 -4.275 1.00 0.00 N ATOM 349 CA GLU A 24 4.423 15.900 -4.949 1.00 0.00 C ATOM 350 C GLU A 24 4.263 17.030 -3.955 1.00 0.00 C ATOM 351 O GLU A 24 4.553 18.173 -4.259 1.00 0.00 O ATOM 352 CB GLU A 24 3.028 15.522 -5.460 1.00 0.00 C ATOM 353 CG GLU A 24 2.946 14.231 -6.222 1.00 0.00 C ATOM 354 CD GLU A 24 3.937 14.123 -7.346 1.00 0.00 C ATOM 355 OE1 GLU A 24 3.684 14.682 -8.435 1.00 0.00 O ATOM 356 OE2 GLU A 24 4.963 13.443 -7.174 1.00 0.00 O ATOM 0 H GLU A 24 4.491 13.979 -4.129 1.00 0.00 H new ATOM 0 HA GLU A 24 5.034 16.182 -5.806 1.00 0.00 H new ATOM 0 HB2 GLU A 24 2.351 15.464 -4.607 1.00 0.00 H new ATOM 0 HB3 GLU A 24 2.665 16.326 -6.101 1.00 0.00 H new ATOM 0 HG2 GLU A 24 3.103 13.402 -5.531 1.00 0.00 H new ATOM 0 HG3 GLU A 24 1.940 14.123 -6.626 1.00 0.00 H new ATOM 363 N CYS A 25 3.840 16.671 -2.739 1.00 0.00 N ATOM 364 CA CYS A 25 3.571 17.634 -1.675 1.00 0.00 C ATOM 365 C CYS A 25 4.843 18.322 -1.201 1.00 0.00 C ATOM 366 O CYS A 25 4.794 19.323 -0.490 1.00 0.00 O ATOM 367 CB CYS A 25 2.806 17.004 -0.496 1.00 0.00 C ATOM 368 SG CYS A 25 2.180 18.223 0.692 1.00 0.00 S ATOM 0 H CYS A 25 3.675 15.702 -2.468 1.00 0.00 H new ATOM 0 HA CYS A 25 2.923 18.397 -2.106 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.969 16.424 -0.884 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.464 16.307 0.023 1.00 0.00 H new ATOM 373 N LEU A 26 5.993 17.787 -1.576 1.00 0.00 N ATOM 374 CA LEU A 26 7.257 18.490 -1.337 1.00 0.00 C ATOM 375 C LEU A 26 7.355 19.777 -2.193 1.00 0.00 C ATOM 376 O LEU A 26 8.242 20.604 -1.993 1.00 0.00 O ATOM 377 CB LEU A 26 8.480 17.582 -1.544 1.00 0.00 C ATOM 378 CG LEU A 26 8.955 16.745 -0.333 1.00 0.00 C ATOM 379 CD1 LEU A 26 7.865 15.845 0.220 1.00 0.00 C ATOM 380 CD2 LEU A 26 10.171 15.926 -0.711 1.00 0.00 C ATOM 0 H LEU A 26 6.085 16.883 -2.040 1.00 0.00 H new ATOM 0 HA LEU A 26 7.261 18.785 -0.288 1.00 0.00 H new ATOM 0 HB2 LEU A 26 8.257 16.896 -2.361 1.00 0.00 H new ATOM 0 HB3 LEU A 26 9.312 18.206 -1.870 1.00 0.00 H new ATOM 0 HG LEU A 26 9.218 17.447 0.458 1.00 0.00 H new ATOM 0 HD11 LEU A 26 8.254 15.281 1.068 1.00 0.00 H new ATOM 0 HD12 LEU A 26 7.021 16.453 0.545 1.00 0.00 H new ATOM 0 HD13 LEU A 26 7.536 15.153 -0.555 1.00 0.00 H new ATOM 0 HD21 LEU A 26 10.497 15.341 0.149 1.00 0.00 H new ATOM 0 HD22 LEU A 26 9.917 15.255 -1.532 1.00 0.00 H new ATOM 0 HD23 LEU A 26 10.976 16.592 -1.023 1.00 0.00 H new ATOM 392 N LYS A 27 6.438 19.923 -3.137 1.00 0.00 N ATOM 393 CA LYS A 27 6.309 21.116 -3.948 1.00 0.00 C ATOM 394 C LYS A 27 4.907 21.686 -3.746 1.00 0.00 C ATOM 395 O LYS A 27 4.091 21.088 -3.024 1.00 0.00 O ATOM 396 CB LYS A 27 6.535 20.804 -5.436 1.00 0.00 C ATOM 397 CG LYS A 27 7.938 20.330 -5.791 1.00 0.00 C ATOM 398 CD LYS A 27 8.993 21.382 -5.480 1.00 0.00 C ATOM 399 CE LYS A 27 10.385 20.929 -5.907 1.00 0.00 C ATOM 400 NZ LYS A 27 10.815 19.687 -5.218 1.00 0.00 N ATOM 0 H LYS A 27 5.753 19.202 -3.362 1.00 0.00 H new ATOM 0 HA LYS A 27 7.065 21.840 -3.642 1.00 0.00 H new ATOM 0 HB2 LYS A 27 5.821 20.040 -5.743 1.00 0.00 H new ATOM 0 HB3 LYS A 27 6.313 21.699 -6.017 1.00 0.00 H new ATOM 0 HG2 LYS A 27 8.163 19.418 -5.239 1.00 0.00 H new ATOM 0 HG3 LYS A 27 7.978 20.079 -6.851 1.00 0.00 H new ATOM 0 HD2 LYS A 27 8.741 22.312 -5.990 1.00 0.00 H new ATOM 0 HD3 LYS A 27 8.991 21.594 -4.411 1.00 0.00 H new ATOM 0 HE2 LYS A 27 10.396 20.765 -6.985 1.00 0.00 H new ATOM 0 HE3 LYS A 27 11.102 21.723 -5.698 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 11.813 19.496 -5.438 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 10.703 19.803 -4.191 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 10.231 18.890 -5.542 1.00 0.00 H new ATOM 414 N GLY A 28 4.625 22.818 -4.359 1.00 0.00 N ATOM 415 CA GLY A 28 3.321 23.430 -4.224 1.00 0.00 C ATOM 416 C GLY A 28 2.306 22.760 -5.113 1.00 0.00 C ATOM 417 O GLY A 28 2.160 23.120 -6.283 1.00 0.00 O ATOM 0 H GLY A 28 5.278 23.330 -4.952 1.00 0.00 H new ATOM 0 HA2 GLY A 28 2.994 23.369 -3.186 1.00 0.00 H new ATOM 0 HA3 GLY A 28 3.386 24.488 -4.476 1.00 0.00 H new ATOM 421 N ILE A 29 1.609 21.792 -4.580 1.00 0.00 N ATOM 422 CA ILE A 29 0.663 21.041 -5.301 1.00 0.00 C ATOM 423 C ILE A 29 -0.602 21.030 -4.470 1.00 0.00 C ATOM 424 O ILE A 29 -0.624 20.619 -3.308 1.00 0.00 O ATOM 425 CB ILE A 29 1.188 19.577 -5.681 1.00 0.00 C ATOM 426 CG1 ILE A 29 1.353 18.654 -4.471 1.00 0.00 C ATOM 427 CG2 ILE A 29 2.508 19.652 -6.434 1.00 0.00 C ATOM 428 CD1 ILE A 29 0.129 17.826 -4.164 1.00 0.00 C ATOM 0 H ILE A 29 1.699 21.510 -3.604 1.00 0.00 H new ATOM 0 HA ILE A 29 0.469 21.498 -6.272 1.00 0.00 H new ATOM 0 HB ILE A 29 0.415 19.146 -6.317 1.00 0.00 H new ATOM 0 HG12 ILE A 29 2.197 17.987 -4.647 1.00 0.00 H new ATOM 0 HG13 ILE A 29 1.601 19.257 -3.597 1.00 0.00 H new ATOM 0 HG21 ILE A 29 2.844 18.645 -6.681 1.00 0.00 H new ATOM 0 HG22 ILE A 29 2.371 20.224 -7.352 1.00 0.00 H new ATOM 0 HG23 ILE A 29 3.256 20.141 -5.810 1.00 0.00 H new ATOM 0 HD11 ILE A 29 0.323 17.198 -3.294 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -0.713 18.485 -3.955 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -0.108 17.196 -5.021 1.00 0.00 H new ATOM 440 N GLY A 30 -1.566 21.612 -5.001 1.00 0.00 N ATOM 441 CA GLY A 30 -2.842 21.689 -4.365 1.00 0.00 C ATOM 442 C GLY A 30 -3.797 20.668 -4.909 1.00 0.00 C ATOM 443 O GLY A 30 -4.493 20.937 -5.890 1.00 0.00 O ATOM 0 H GLY A 30 -1.522 22.070 -5.912 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -2.723 21.540 -3.292 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -3.258 22.687 -4.504 1.00 0.00 H new ATOM 447 N HIS A 31 -3.811 19.492 -4.279 1.00 0.00 N ATOM 448 CA HIS A 31 -4.717 18.393 -4.628 1.00 0.00 C ATOM 449 C HIS A 31 -4.483 17.861 -6.062 1.00 0.00 C ATOM 450 O HIS A 31 -5.049 18.356 -7.041 1.00 0.00 O ATOM 451 CB HIS A 31 -6.202 18.806 -4.394 1.00 0.00 C ATOM 452 CG HIS A 31 -7.232 17.765 -4.753 1.00 0.00 C ATOM 453 ND1 HIS A 31 -7.958 17.783 -5.924 1.00 0.00 N ATOM 454 CD2 HIS A 31 -7.659 16.682 -4.070 1.00 0.00 C ATOM 455 CE1 HIS A 31 -8.783 16.739 -5.923 1.00 0.00 C ATOM 456 NE2 HIS A 31 -8.645 16.032 -4.818 1.00 0.00 N ATOM 0 H HIS A 31 -3.187 19.272 -3.503 1.00 0.00 H new ATOM 0 HA HIS A 31 -4.490 17.562 -3.960 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -6.326 19.067 -3.343 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -6.405 19.707 -4.973 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -7.877 18.479 -6.666 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -7.297 16.368 -3.102 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -9.473 16.502 -6.720 1.00 0.00 H new ATOM 464 N LYS A 32 -3.596 16.901 -6.190 1.00 0.00 N ATOM 465 CA LYS A 32 -3.383 16.260 -7.487 1.00 0.00 C ATOM 466 C LYS A 32 -4.262 15.038 -7.633 1.00 0.00 C ATOM 467 O LYS A 32 -4.814 14.775 -8.688 1.00 0.00 O ATOM 468 CB LYS A 32 -1.929 15.837 -7.712 1.00 0.00 C ATOM 469 CG LYS A 32 -0.948 16.934 -8.038 1.00 0.00 C ATOM 470 CD LYS A 32 0.376 16.328 -8.513 1.00 0.00 C ATOM 471 CE LYS A 32 1.362 17.394 -8.945 1.00 0.00 C ATOM 472 NZ LYS A 32 2.590 16.834 -9.560 1.00 0.00 N ATOM 0 H LYS A 32 -3.014 16.545 -5.432 1.00 0.00 H new ATOM 0 HA LYS A 32 -3.642 17.010 -8.234 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -1.581 15.325 -6.815 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -1.908 15.109 -8.523 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -1.359 17.583 -8.812 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -0.778 17.555 -7.158 1.00 0.00 H new ATOM 0 HD2 LYS A 32 0.812 15.734 -7.710 1.00 0.00 H new ATOM 0 HD3 LYS A 32 0.187 15.650 -9.345 1.00 0.00 H new ATOM 0 HE2 LYS A 32 0.878 18.062 -9.658 1.00 0.00 H new ATOM 0 HE3 LYS A 32 1.638 17.997 -8.080 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 3.247 17.607 -9.788 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 3.045 16.179 -8.893 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 2.340 16.323 -10.431 1.00 0.00 H new ATOM 486 N TYR A 33 -4.424 14.338 -6.556 1.00 0.00 N ATOM 487 CA TYR A 33 -5.115 13.066 -6.542 1.00 0.00 C ATOM 488 C TYR A 33 -6.307 13.219 -5.629 1.00 0.00 C ATOM 489 O TYR A 33 -6.236 14.027 -4.716 1.00 0.00 O ATOM 490 CB TYR A 33 -4.194 11.982 -5.940 1.00 0.00 C ATOM 491 CG TYR A 33 -2.796 11.930 -6.517 1.00 0.00 C ATOM 492 CD1 TYR A 33 -1.822 12.825 -6.092 1.00 0.00 C ATOM 493 CD2 TYR A 33 -2.443 10.988 -7.461 1.00 0.00 C ATOM 494 CE1 TYR A 33 -0.560 12.790 -6.585 1.00 0.00 C ATOM 495 CE2 TYR A 33 -1.160 10.936 -7.957 1.00 0.00 C ATOM 496 CZ TYR A 33 -0.223 11.844 -7.516 1.00 0.00 C ATOM 497 OH TYR A 33 1.064 11.780 -7.974 1.00 0.00 O ATOM 0 H TYR A 33 -4.079 14.629 -5.642 1.00 0.00 H new ATOM 0 HA TYR A 33 -5.406 12.780 -7.553 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -4.120 12.147 -4.865 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -4.664 11.009 -6.081 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -2.077 13.567 -5.350 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -3.181 10.284 -7.815 1.00 0.00 H new ATOM 0 HE1 TYR A 33 0.176 13.504 -6.246 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -0.890 10.188 -8.687 1.00 0.00 H new ATOM 0 HH TYR A 33 1.674 11.647 -7.218 1.00 0.00 H new ATOM 507 N PRO A 34 -7.381 12.434 -5.815 1.00 0.00 N ATOM 508 CA PRO A 34 -8.603 12.502 -4.967 1.00 0.00 C ATOM 509 C PRO A 34 -8.303 12.408 -3.454 1.00 0.00 C ATOM 510 O PRO A 34 -8.939 13.060 -2.630 1.00 0.00 O ATOM 511 CB PRO A 34 -9.408 11.261 -5.407 1.00 0.00 C ATOM 512 CG PRO A 34 -8.496 10.467 -6.282 1.00 0.00 C ATOM 513 CD PRO A 34 -7.538 11.438 -6.883 1.00 0.00 C ATOM 0 HA PRO A 34 -9.118 13.454 -5.097 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -9.727 10.677 -4.544 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -10.310 11.552 -5.946 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -7.968 9.707 -5.705 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -9.058 9.946 -7.057 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -6.590 10.966 -7.140 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -7.931 11.882 -7.797 1.00 0.00 H new ATOM 521 N PHE A 35 -7.312 11.618 -3.129 1.00 0.00 N ATOM 522 CA PHE A 35 -6.912 11.348 -1.754 1.00 0.00 C ATOM 523 C PHE A 35 -5.666 12.141 -1.366 1.00 0.00 C ATOM 524 O PHE A 35 -5.015 11.858 -0.356 1.00 0.00 O ATOM 525 CB PHE A 35 -6.655 9.853 -1.606 1.00 0.00 C ATOM 526 CG PHE A 35 -5.762 9.301 -2.677 1.00 0.00 C ATOM 527 CD1 PHE A 35 -4.397 9.290 -2.521 1.00 0.00 C ATOM 528 CD2 PHE A 35 -6.303 8.808 -3.843 1.00 0.00 C ATOM 529 CE1 PHE A 35 -3.585 8.799 -3.511 1.00 0.00 C ATOM 530 CE2 PHE A 35 -5.509 8.317 -4.835 1.00 0.00 C ATOM 531 CZ PHE A 35 -4.139 8.309 -4.679 1.00 0.00 C ATOM 0 H PHE A 35 -6.743 11.130 -3.821 1.00 0.00 H new ATOM 0 HA PHE A 35 -7.714 11.660 -1.085 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -6.205 9.662 -0.632 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -7.607 9.323 -1.626 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -3.959 9.672 -1.610 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -7.375 8.811 -3.973 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -2.513 8.795 -3.378 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -5.952 7.934 -5.743 1.00 0.00 H new ATOM 0 HZ PHE A 35 -3.504 7.923 -5.463 1.00 0.00 H new ATOM 541 N CYS A 36 -5.337 13.104 -2.172 1.00 0.00 N ATOM 542 CA CYS A 36 -4.198 13.952 -1.939 1.00 0.00 C ATOM 543 C CYS A 36 -4.678 15.170 -1.208 1.00 0.00 C ATOM 544 O CYS A 36 -5.343 16.038 -1.776 1.00 0.00 O ATOM 545 CB CYS A 36 -3.553 14.304 -3.271 1.00 0.00 C ATOM 546 SG CYS A 36 -2.151 15.472 -3.269 1.00 0.00 S ATOM 0 H CYS A 36 -5.855 13.329 -3.021 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.442 13.452 -1.334 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.213 13.376 -3.731 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -4.328 14.715 -3.918 1.00 0.00 H new ATOM 551 N HIS A 37 -4.382 15.209 0.053 1.00 0.00 N ATOM 552 CA HIS A 37 -4.891 16.235 0.926 1.00 0.00 C ATOM 553 C HIS A 37 -3.930 17.396 1.037 1.00 0.00 C ATOM 554 O HIS A 37 -4.211 18.384 1.722 1.00 0.00 O ATOM 555 CB HIS A 37 -5.205 15.645 2.307 1.00 0.00 C ATOM 556 CG HIS A 37 -6.189 14.505 2.256 1.00 0.00 C ATOM 557 ND1 HIS A 37 -5.968 13.269 2.817 1.00 0.00 N ATOM 558 CD2 HIS A 37 -7.420 14.440 1.691 1.00 0.00 C ATOM 559 CE1 HIS A 37 -7.039 12.509 2.578 1.00 0.00 C ATOM 560 NE2 HIS A 37 -7.952 13.173 1.896 1.00 0.00 N ATOM 0 H HIS A 37 -3.778 14.529 0.514 1.00 0.00 H new ATOM 0 HA HIS A 37 -5.814 16.622 0.494 1.00 0.00 H new ATOM 0 HB2 HIS A 37 -4.279 15.297 2.765 1.00 0.00 H new ATOM 0 HB3 HIS A 37 -5.603 16.431 2.949 1.00 0.00 H new ATOM 0 HD2 HIS A 37 -7.910 15.246 1.165 1.00 0.00 H new ATOM 0 HE1 HIS A 37 -7.144 11.484 2.901 1.00 0.00 H new ATOM 0 HE2 HIS A 37 -8.860 12.828 1.584 1.00 0.00 H new ATOM 568 N CYS A 38 -2.801 17.279 0.371 1.00 0.00 N ATOM 569 CA CYS A 38 -1.815 18.329 0.349 1.00 0.00 C ATOM 570 C CYS A 38 -2.393 19.552 -0.344 1.00 0.00 C ATOM 571 O CYS A 38 -2.849 19.461 -1.498 1.00 0.00 O ATOM 572 CB CYS A 38 -0.583 17.881 -0.401 1.00 0.00 C ATOM 573 SG CYS A 38 0.738 19.122 -0.382 1.00 0.00 S ATOM 0 H CYS A 38 -2.544 16.452 -0.169 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.542 18.571 1.376 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -0.212 16.955 0.038 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -0.852 17.659 -1.434 1.00 0.00 H new ATOM 578 N ARG A 39 -2.419 20.673 0.352 1.00 0.00 N ATOM 579 CA ARG A 39 -2.946 21.908 -0.196 1.00 0.00 C ATOM 580 C ARG A 39 -2.468 23.078 0.649 1.00 0.00 C ATOM 581 O ARG A 39 -1.764 22.860 1.655 1.00 0.00 O ATOM 582 CB ARG A 39 -4.479 21.866 -0.248 1.00 0.00 C ATOM 583 CG ARG A 39 -5.163 21.911 1.109 1.00 0.00 C ATOM 584 CD ARG A 39 -6.657 21.681 0.988 1.00 0.00 C ATOM 585 NE ARG A 39 -6.984 20.258 0.770 1.00 0.00 N ATOM 586 CZ ARG A 39 -7.765 19.769 -0.214 1.00 0.00 C ATOM 587 NH1 ARG A 39 -8.153 20.543 -1.232 1.00 0.00 N ATOM 588 NH2 ARG A 39 -8.137 18.494 -0.188 1.00 0.00 N ATOM 0 H ARG A 39 -2.077 20.753 1.310 1.00 0.00 H new ATOM 0 HA ARG A 39 -2.582 22.032 -1.216 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -4.832 22.707 -0.845 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -4.787 20.957 -0.765 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -4.729 21.153 1.761 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -4.980 22.878 1.578 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -7.152 22.032 1.894 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -7.049 22.273 0.161 1.00 0.00 H new ATOM 0 HE ARG A 39 -6.583 19.584 1.422 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -7.858 21.519 -1.272 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -8.744 20.158 -1.969 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -7.832 17.889 0.574 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -8.728 18.120 -0.930 1.00 0.00 H new TER 602 ARG A 39