USER MOD reduce.3.24.130724 H: found=0, std=0, add=321, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 322 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 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot 152:sc= 0.692 USER MOD Single : A 10 TYR OH : rot 30:sc= -0.91 USER MOD Single : A 12 TYR OH : rot 158:sc= -0.464 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=-0.014) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 97:sc= -0.59 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 4.586 -8.819 -1.832 1.00 0.00 N ATOM 2 CA ALA A 1 4.429 -7.520 -2.548 1.00 0.00 C ATOM 3 C ALA A 1 3.475 -6.605 -1.778 1.00 0.00 C ATOM 4 O ALA A 1 2.291 -6.869 -1.681 1.00 0.00 O ATOM 5 CB ALA A 1 3.836 -7.886 -3.910 1.00 0.00 C ATOM 0 H1 ALA A 1 5.236 -9.432 -2.364 1.00 0.00 H new ATOM 0 H2 ALA A 1 4.972 -8.647 -0.882 1.00 0.00 H new ATOM 0 H3 ALA A 1 3.660 -9.285 -1.750 1.00 0.00 H new ATOM 0 HA ALA A 1 5.374 -6.986 -2.645 1.00 0.00 H new ATOM 0 HB1 ALA A 1 3.690 -6.980 -4.499 1.00 0.00 H new ATOM 0 HB2 ALA A 1 4.518 -8.555 -4.436 1.00 0.00 H new ATOM 0 HB3 ALA A 1 2.877 -8.384 -3.767 1.00 0.00 H new ATOM 13 N LYS A 2 3.984 -5.531 -1.229 1.00 0.00 N ATOM 14 CA LYS A 2 3.113 -4.592 -0.461 1.00 0.00 C ATOM 15 C LYS A 2 2.839 -3.330 -1.282 1.00 0.00 C ATOM 16 O LYS A 2 3.106 -3.282 -2.469 1.00 0.00 O ATOM 17 CB LYS A 2 3.912 -4.254 0.798 1.00 0.00 C ATOM 18 CG LYS A 2 4.038 -5.503 1.672 1.00 0.00 C ATOM 19 CD LYS A 2 5.369 -5.467 2.426 1.00 0.00 C ATOM 20 CE LYS A 2 5.769 -6.890 2.824 1.00 0.00 C ATOM 21 NZ LYS A 2 7.178 -6.777 3.289 1.00 0.00 N ATOM 0 H LYS A 2 4.967 -5.264 -1.280 1.00 0.00 H new ATOM 0 HA LYS A 2 2.143 -5.028 -0.223 1.00 0.00 H new ATOM 0 HB2 LYS A 2 4.901 -3.886 0.526 1.00 0.00 H new ATOM 0 HB3 LYS A 2 3.417 -3.457 1.353 1.00 0.00 H new ATOM 0 HG2 LYS A 2 3.209 -5.551 2.378 1.00 0.00 H new ATOM 0 HG3 LYS A 2 3.982 -6.399 1.054 1.00 0.00 H new ATOM 0 HD2 LYS A 2 6.142 -5.022 1.799 1.00 0.00 H new ATOM 0 HD3 LYS A 2 5.279 -4.841 3.314 1.00 0.00 H new ATOM 0 HE2 LYS A 2 5.123 -7.276 3.612 1.00 0.00 H new ATOM 0 HE3 LYS A 2 5.685 -7.574 1.980 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 7.524 -7.714 3.579 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 7.771 -6.414 2.516 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 7.225 -6.125 4.097 1.00 0.00 H new ATOM 35 N TRP A 3 2.317 -2.307 -0.656 1.00 0.00 N ATOM 36 CA TRP A 3 2.029 -1.037 -1.392 1.00 0.00 C ATOM 37 C TRP A 3 2.365 0.136 -0.483 1.00 0.00 C ATOM 38 O TRP A 3 1.828 0.244 0.603 1.00 0.00 O ATOM 39 CB TRP A 3 0.530 -1.065 -1.688 1.00 0.00 C ATOM 40 CG TRP A 3 0.262 -1.793 -2.962 1.00 0.00 C ATOM 41 CD1 TRP A 3 0.374 -3.130 -3.143 1.00 0.00 C ATOM 42 CD2 TRP A 3 -0.178 -1.242 -4.230 1.00 0.00 C ATOM 43 NE1 TRP A 3 0.047 -3.428 -4.455 1.00 0.00 N ATOM 44 CE2 TRP A 3 -0.302 -2.295 -5.165 1.00 0.00 C ATOM 45 CE3 TRP A 3 -0.471 0.063 -4.652 1.00 0.00 C ATOM 46 CZ2 TRP A 3 -0.704 -2.059 -6.480 1.00 0.00 C ATOM 47 CZ3 TRP A 3 -0.879 0.306 -5.975 1.00 0.00 C ATOM 48 CH2 TRP A 3 -0.993 -0.753 -6.887 1.00 0.00 C ATOM 0 H TRP A 3 2.077 -2.295 0.335 1.00 0.00 H new ATOM 0 HA TRP A 3 2.610 -0.938 -2.309 1.00 0.00 H new ATOM 0 HB2 TRP A 3 0.000 -1.549 -0.867 1.00 0.00 H new ATOM 0 HB3 TRP A 3 0.148 -0.046 -1.757 1.00 0.00 H new ATOM 0 HD1 TRP A 3 0.669 -3.845 -2.389 1.00 0.00 H new ATOM 0 HE1 TRP A 3 0.062 -4.369 -4.849 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -0.383 0.885 -3.957 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -0.791 -2.879 -7.178 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -1.106 1.314 -6.291 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -1.304 -0.560 -7.903 1.00 0.00 H new ATOM 59 N VAL A 4 3.262 0.999 -0.892 1.00 0.00 N ATOM 60 CA VAL A 4 3.631 2.136 -0.001 1.00 0.00 C ATOM 61 C VAL A 4 3.374 3.498 -0.634 1.00 0.00 C ATOM 62 O VAL A 4 3.415 3.671 -1.837 1.00 0.00 O ATOM 63 CB VAL A 4 5.125 1.942 0.292 1.00 0.00 C ATOM 64 CG1 VAL A 4 5.922 2.000 -1.019 1.00 0.00 C ATOM 65 CG2 VAL A 4 5.612 3.044 1.243 1.00 0.00 C ATOM 0 H VAL A 4 3.746 0.966 -1.789 1.00 0.00 H new ATOM 0 HA VAL A 4 3.019 2.131 0.901 1.00 0.00 H new ATOM 0 HB VAL A 4 5.276 0.970 0.761 1.00 0.00 H new ATOM 0 HG11 VAL A 4 6.982 1.862 -0.807 1.00 0.00 H new ATOM 0 HG12 VAL A 4 5.580 1.210 -1.688 1.00 0.00 H new ATOM 0 HG13 VAL A 4 5.770 2.969 -1.494 1.00 0.00 H new ATOM 0 HG21 VAL A 4 6.673 2.904 1.449 1.00 0.00 H new ATOM 0 HG22 VAL A 4 5.458 4.019 0.780 1.00 0.00 H new ATOM 0 HG23 VAL A 4 5.051 2.993 2.176 1.00 0.00 H new ATOM 75 N LEU A 5 3.130 4.472 0.204 1.00 0.00 N ATOM 76 CA LEU A 5 2.888 5.856 -0.287 1.00 0.00 C ATOM 77 C LEU A 5 4.073 6.746 0.101 1.00 0.00 C ATOM 78 O LEU A 5 4.370 6.921 1.266 1.00 0.00 O ATOM 79 CB LEU A 5 1.618 6.306 0.432 1.00 0.00 C ATOM 80 CG LEU A 5 0.811 7.220 -0.485 1.00 0.00 C ATOM 81 CD1 LEU A 5 -0.527 7.549 0.172 1.00 0.00 C ATOM 82 CD2 LEU A 5 1.591 8.511 -0.723 1.00 0.00 C ATOM 0 H LEU A 5 3.088 4.364 1.217 1.00 0.00 H new ATOM 0 HA LEU A 5 2.781 5.912 -1.370 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.021 5.439 0.716 1.00 0.00 H new ATOM 0 HB3 LEU A 5 1.875 6.831 1.352 1.00 0.00 H new ATOM 0 HG LEU A 5 0.634 6.718 -1.436 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -1.103 8.202 -0.483 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -1.083 6.628 0.347 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -0.351 8.052 1.123 1.00 0.00 H new ATOM 0 HD21 LEU A 5 1.018 9.167 -1.378 1.00 0.00 H new ATOM 0 HD22 LEU A 5 1.766 9.012 0.229 1.00 0.00 H new ATOM 0 HD23 LEU A 5 2.547 8.277 -1.191 1.00 0.00 H new ATOM 94 N LYS A 6 4.759 7.296 -0.868 1.00 0.00 N ATOM 95 CA LYS A 6 5.944 8.167 -0.564 1.00 0.00 C ATOM 96 C LYS A 6 5.579 9.287 0.419 1.00 0.00 C ATOM 97 O LYS A 6 6.353 9.626 1.296 1.00 0.00 O ATOM 98 CB LYS A 6 6.362 8.758 -1.910 1.00 0.00 C ATOM 99 CG LYS A 6 7.139 7.710 -2.710 1.00 0.00 C ATOM 100 CD LYS A 6 8.510 7.491 -2.068 1.00 0.00 C ATOM 101 CE LYS A 6 9.386 6.654 -3.004 1.00 0.00 C ATOM 102 NZ LYS A 6 10.176 5.770 -2.101 1.00 0.00 N ATOM 0 H LYS A 6 4.552 7.182 -1.860 1.00 0.00 H new ATOM 0 HA LYS A 6 6.745 7.596 -0.094 1.00 0.00 H new ATOM 0 HB2 LYS A 6 5.482 9.077 -2.468 1.00 0.00 H new ATOM 0 HB3 LYS A 6 6.979 9.643 -1.754 1.00 0.00 H new ATOM 0 HG2 LYS A 6 6.584 6.772 -2.736 1.00 0.00 H new ATOM 0 HG3 LYS A 6 7.257 8.039 -3.742 1.00 0.00 H new ATOM 0 HD2 LYS A 6 8.987 8.451 -1.868 1.00 0.00 H new ATOM 0 HD3 LYS A 6 8.397 6.985 -1.109 1.00 0.00 H new ATOM 0 HE2 LYS A 6 8.779 6.071 -3.696 1.00 0.00 H new ATOM 0 HE3 LYS A 6 10.038 7.287 -3.607 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 10.802 5.164 -2.669 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 10.749 6.353 -1.458 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 9.529 5.175 -1.545 1.00 0.00 H new ATOM 116 N ILE A 7 4.417 9.869 0.272 1.00 0.00 N ATOM 117 CA ILE A 7 4.007 10.979 1.190 1.00 0.00 C ATOM 118 C ILE A 7 3.835 10.466 2.628 1.00 0.00 C ATOM 119 O ILE A 7 4.485 10.942 3.541 1.00 0.00 O ATOM 120 CB ILE A 7 2.668 11.497 0.638 1.00 0.00 C ATOM 121 CG1 ILE A 7 2.851 11.985 -0.811 1.00 0.00 C ATOM 122 CG2 ILE A 7 2.152 12.654 1.507 1.00 0.00 C ATOM 123 CD1 ILE A 7 3.895 13.108 -0.871 1.00 0.00 C ATOM 0 H ILE A 7 3.732 9.625 -0.444 1.00 0.00 H new ATOM 0 HA ILE A 7 4.761 11.765 1.228 1.00 0.00 H new ATOM 0 HB ILE A 7 1.943 10.683 0.656 1.00 0.00 H new ATOM 0 HG12 ILE A 7 3.164 11.155 -1.444 1.00 0.00 H new ATOM 0 HG13 ILE A 7 1.899 12.344 -1.203 1.00 0.00 H new ATOM 0 HG21 ILE A 7 1.204 13.014 1.108 1.00 0.00 H new ATOM 0 HG22 ILE A 7 2.006 12.304 2.529 1.00 0.00 H new ATOM 0 HG23 ILE A 7 2.879 13.466 1.501 1.00 0.00 H new ATOM 0 HD11 ILE A 7 4.012 13.441 -1.902 1.00 0.00 H new ATOM 0 HD12 ILE A 7 3.566 13.944 -0.255 1.00 0.00 H new ATOM 0 HD13 ILE A 7 4.850 12.737 -0.499 1.00 0.00 H new ATOM 135 N THR A 8 2.955 9.518 2.840 1.00 0.00 N ATOM 136 CA THR A 8 2.729 8.996 4.227 1.00 0.00 C ATOM 137 C THR A 8 3.672 7.826 4.525 1.00 0.00 C ATOM 138 O THR A 8 4.443 7.866 5.466 1.00 0.00 O ATOM 139 CB THR A 8 1.266 8.517 4.276 1.00 0.00 C ATOM 140 OG1 THR A 8 1.133 7.323 3.526 1.00 0.00 O ATOM 141 CG2 THR A 8 0.324 9.576 3.701 1.00 0.00 C ATOM 0 H THR A 8 2.384 9.083 2.115 1.00 0.00 H new ATOM 0 HA THR A 8 2.924 9.769 4.970 1.00 0.00 H new ATOM 0 HB THR A 8 0.999 8.339 5.318 1.00 0.00 H new ATOM 0 HG1 THR A 8 0.399 6.787 3.892 1.00 0.00 H new ATOM 0 HG21 THR A 8 -0.703 9.213 3.747 1.00 0.00 H new ATOM 0 HG22 THR A 8 0.411 10.494 4.282 1.00 0.00 H new ATOM 0 HG23 THR A 8 0.592 9.776 2.664 1.00 0.00 H new ATOM 149 N GLY A 9 3.609 6.786 3.734 1.00 0.00 N ATOM 150 CA GLY A 9 4.487 5.609 3.967 1.00 0.00 C ATOM 151 C GLY A 9 3.636 4.381 4.310 1.00 0.00 C ATOM 152 O GLY A 9 4.110 3.460 4.949 1.00 0.00 O ATOM 0 H GLY A 9 2.982 6.705 2.933 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.086 5.410 3.078 1.00 0.00 H new ATOM 0 HA3 GLY A 9 5.182 5.819 4.780 1.00 0.00 H new ATOM 156 N TYR A 10 2.388 4.344 3.883 1.00 0.00 N ATOM 157 CA TYR A 10 1.526 3.150 4.185 1.00 0.00 C ATOM 158 C TYR A 10 2.199 1.887 3.646 1.00 0.00 C ATOM 159 O TYR A 10 3.133 1.978 2.887 1.00 0.00 O ATOM 160 CB TYR A 10 0.230 3.361 3.405 1.00 0.00 C ATOM 161 CG TYR A 10 -0.446 4.652 3.783 1.00 0.00 C ATOM 162 CD1 TYR A 10 -0.706 4.962 5.122 1.00 0.00 C ATOM 163 CD2 TYR A 10 -0.840 5.529 2.772 1.00 0.00 C ATOM 164 CE1 TYR A 10 -1.359 6.160 5.443 1.00 0.00 C ATOM 165 CE2 TYR A 10 -1.495 6.719 3.085 1.00 0.00 C ATOM 166 CZ TYR A 10 -1.755 7.040 4.424 1.00 0.00 C ATOM 167 OH TYR A 10 -2.403 8.217 4.739 1.00 0.00 O ATOM 0 H TYR A 10 1.935 5.082 3.344 1.00 0.00 H new ATOM 0 HA TYR A 10 1.360 3.043 5.257 1.00 0.00 H new ATOM 0 HB2 TYR A 10 0.445 3.363 2.336 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -0.447 2.528 3.593 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -0.405 4.282 5.905 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -0.636 5.284 1.740 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -1.558 6.406 6.476 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -1.801 7.392 2.298 1.00 0.00 H new ATOM 0 HH TYR A 10 -2.107 8.528 5.620 1.00 0.00 H new ATOM 177 N ILE A 11 1.710 0.723 4.009 1.00 0.00 N ATOM 178 CA ILE A 11 2.295 -0.557 3.483 1.00 0.00 C ATOM 179 C ILE A 11 1.195 -1.628 3.395 1.00 0.00 C ATOM 180 O ILE A 11 1.099 -2.494 4.251 1.00 0.00 O ATOM 181 CB ILE A 11 3.351 -1.032 4.490 1.00 0.00 C ATOM 182 CG1 ILE A 11 4.385 0.068 4.797 1.00 0.00 C ATOM 183 CG2 ILE A 11 4.064 -2.271 3.930 1.00 0.00 C ATOM 184 CD1 ILE A 11 5.201 0.403 3.542 1.00 0.00 C ATOM 0 H ILE A 11 0.926 0.603 4.651 1.00 0.00 H new ATOM 0 HA ILE A 11 2.728 -0.397 2.496 1.00 0.00 H new ATOM 0 HB ILE A 11 2.843 -1.278 5.423 1.00 0.00 H new ATOM 0 HG12 ILE A 11 3.877 0.963 5.157 1.00 0.00 H new ATOM 0 HG13 ILE A 11 5.051 -0.263 5.594 1.00 0.00 H new ATOM 0 HG21 ILE A 11 4.815 -2.612 4.643 1.00 0.00 H new ATOM 0 HG22 ILE A 11 3.336 -3.065 3.763 1.00 0.00 H new ATOM 0 HG23 ILE A 11 4.548 -2.017 2.987 1.00 0.00 H new ATOM 0 HD11 ILE A 11 5.927 1.182 3.777 1.00 0.00 H new ATOM 0 HD12 ILE A 11 5.725 -0.489 3.200 1.00 0.00 H new ATOM 0 HD13 ILE A 11 4.532 0.755 2.756 1.00 0.00 H new ATOM 196 N TYR A 12 0.370 -1.597 2.377 1.00 0.00 N ATOM 197 CA TYR A 12 -0.696 -2.643 2.270 1.00 0.00 C ATOM 198 C TYR A 12 -0.074 -3.922 1.705 1.00 0.00 C ATOM 199 O TYR A 12 0.260 -3.998 0.537 1.00 0.00 O ATOM 200 CB TYR A 12 -1.775 -2.072 1.328 1.00 0.00 C ATOM 201 CG TYR A 12 -2.783 -3.151 0.962 1.00 0.00 C ATOM 202 CD1 TYR A 12 -3.775 -3.523 1.880 1.00 0.00 C ATOM 203 CD2 TYR A 12 -2.720 -3.780 -0.293 1.00 0.00 C ATOM 204 CE1 TYR A 12 -4.701 -4.520 1.545 1.00 0.00 C ATOM 205 CE2 TYR A 12 -3.651 -4.780 -0.624 1.00 0.00 C ATOM 206 CZ TYR A 12 -4.639 -5.146 0.299 1.00 0.00 C ATOM 207 OH TYR A 12 -5.556 -6.126 -0.019 1.00 0.00 O ATOM 0 H TYR A 12 0.386 -0.906 1.627 1.00 0.00 H new ATOM 0 HA TYR A 12 -1.140 -2.890 3.234 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -2.284 -1.238 1.811 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -1.308 -1.680 0.425 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -3.826 -3.041 2.845 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -1.957 -3.495 -1.003 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -5.465 -4.805 2.253 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -3.605 -5.265 -1.588 1.00 0.00 H new ATOM 0 HH TYR A 12 -5.621 -6.210 -0.993 1.00 0.00 H new ATOM 217 N ASP A 13 0.074 -4.926 2.530 1.00 0.00 N ATOM 218 CA ASP A 13 0.667 -6.205 2.051 1.00 0.00 C ATOM 219 C ASP A 13 -0.403 -6.999 1.308 1.00 0.00 C ATOM 220 O ASP A 13 -1.063 -7.849 1.871 1.00 0.00 O ATOM 221 CB ASP A 13 1.110 -6.943 3.316 1.00 0.00 C ATOM 222 CG ASP A 13 1.879 -8.207 2.930 1.00 0.00 C ATOM 223 OD1 ASP A 13 2.589 -8.164 1.938 1.00 0.00 O ATOM 224 OD2 ASP A 13 1.747 -9.194 3.633 1.00 0.00 O ATOM 0 H ASP A 13 -0.191 -4.913 3.515 1.00 0.00 H new ATOM 0 HA ASP A 13 1.503 -6.057 1.368 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.739 -6.295 3.926 1.00 0.00 H new ATOM 0 HB3 ASP A 13 0.241 -7.204 3.920 1.00 0.00 H new ATOM 229 N GLU A 14 -0.585 -6.714 0.041 1.00 0.00 N ATOM 230 CA GLU A 14 -1.626 -7.429 -0.766 1.00 0.00 C ATOM 231 C GLU A 14 -1.510 -8.951 -0.603 1.00 0.00 C ATOM 232 O GLU A 14 -2.479 -9.669 -0.763 1.00 0.00 O ATOM 233 CB GLU A 14 -1.365 -7.015 -2.216 1.00 0.00 C ATOM 234 CG GLU A 14 -2.502 -7.511 -3.100 1.00 0.00 C ATOM 235 CD GLU A 14 -1.951 -7.933 -4.464 1.00 0.00 C ATOM 236 OE1 GLU A 14 -1.226 -7.151 -5.056 1.00 0.00 O ATOM 237 OE2 GLU A 14 -2.264 -9.032 -4.894 1.00 0.00 O ATOM 0 H GLU A 14 -0.053 -6.012 -0.473 1.00 0.00 H new ATOM 0 HA GLU A 14 -2.633 -7.168 -0.442 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -1.283 -5.930 -2.286 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -0.417 -7.430 -2.558 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -3.004 -8.353 -2.624 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -3.247 -6.725 -3.226 1.00 0.00 H new ATOM 244 N ASP A 15 -0.344 -9.443 -0.262 1.00 0.00 N ATOM 245 CA ASP A 15 -0.187 -10.916 -0.062 1.00 0.00 C ATOM 246 C ASP A 15 -1.052 -11.354 1.124 1.00 0.00 C ATOM 247 O ASP A 15 -1.540 -12.467 1.176 1.00 0.00 O ATOM 248 CB ASP A 15 1.297 -11.130 0.246 1.00 0.00 C ATOM 249 CG ASP A 15 1.671 -12.587 -0.034 1.00 0.00 C ATOM 250 OD1 ASP A 15 1.526 -13.398 0.866 1.00 0.00 O ATOM 251 OD2 ASP A 15 2.095 -12.867 -1.143 1.00 0.00 O ATOM 0 H ASP A 15 0.501 -8.891 -0.114 1.00 0.00 H new ATOM 0 HA ASP A 15 -0.497 -11.495 -0.932 1.00 0.00 H new ATOM 0 HB2 ASP A 15 1.906 -10.463 -0.365 1.00 0.00 H new ATOM 0 HB3 ASP A 15 1.502 -10.884 1.288 1.00 0.00 H new ATOM 256 N ALA A 16 -1.248 -10.471 2.072 1.00 0.00 N ATOM 257 CA ALA A 16 -2.084 -10.800 3.263 1.00 0.00 C ATOM 258 C ALA A 16 -3.369 -9.966 3.246 1.00 0.00 C ATOM 259 O ALA A 16 -4.393 -10.379 3.752 1.00 0.00 O ATOM 260 CB ALA A 16 -1.223 -10.416 4.464 1.00 0.00 C ATOM 0 H ALA A 16 -0.860 -9.528 2.069 1.00 0.00 H new ATOM 0 HA ALA A 16 -2.379 -11.849 3.287 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -1.767 -10.627 5.384 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.299 -10.993 4.448 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -0.988 -9.353 4.418 1.00 0.00 H new ATOM 266 N GLY A 17 -3.313 -8.791 2.672 1.00 0.00 N ATOM 267 CA GLY A 17 -4.518 -7.917 2.619 1.00 0.00 C ATOM 268 C GLY A 17 -4.458 -6.894 3.752 1.00 0.00 C ATOM 269 O GLY A 17 -3.735 -5.919 3.682 1.00 0.00 O ATOM 0 H GLY A 17 -2.478 -8.400 2.236 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -4.568 -7.407 1.657 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -5.422 -8.520 2.707 1.00 0.00 H new ATOM 273 N ASP A 18 -5.213 -7.110 4.799 1.00 0.00 N ATOM 274 CA ASP A 18 -5.217 -6.154 5.952 1.00 0.00 C ATOM 275 C ASP A 18 -6.129 -6.688 7.066 1.00 0.00 C ATOM 276 O ASP A 18 -7.305 -6.379 7.095 1.00 0.00 O ATOM 277 CB ASP A 18 -5.770 -4.830 5.402 1.00 0.00 C ATOM 278 CG ASP A 18 -4.984 -3.661 5.998 1.00 0.00 C ATOM 279 OD1 ASP A 18 -4.800 -3.650 7.203 1.00 0.00 O ATOM 280 OD2 ASP A 18 -4.578 -2.797 5.238 1.00 0.00 O ATOM 0 H ASP A 18 -5.832 -7.913 4.907 1.00 0.00 H new ATOM 0 HA ASP A 18 -4.220 -6.024 6.374 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -5.694 -4.816 4.315 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -6.827 -4.735 5.649 1.00 0.00 H new ATOM 285 N PRO A 19 -5.567 -7.472 7.956 1.00 0.00 N ATOM 286 CA PRO A 19 -6.366 -8.033 9.074 1.00 0.00 C ATOM 287 C PRO A 19 -6.811 -6.918 10.028 1.00 0.00 C ATOM 288 O PRO A 19 -7.787 -7.057 10.740 1.00 0.00 O ATOM 289 CB PRO A 19 -5.404 -9.005 9.756 1.00 0.00 C ATOM 290 CG PRO A 19 -4.043 -8.508 9.395 1.00 0.00 C ATOM 291 CD PRO A 19 -4.162 -7.905 8.021 1.00 0.00 C ATOM 0 HA PRO A 19 -7.282 -8.523 8.745 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -5.549 -9.013 10.836 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -5.558 -10.026 9.406 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -3.696 -7.767 10.116 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -3.318 -9.322 9.401 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -3.477 -7.067 7.890 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -3.930 -8.631 7.242 1.00 0.00 H new ATOM 299 N ASP A 20 -6.108 -5.811 10.040 1.00 0.00 N ATOM 300 CA ASP A 20 -6.495 -4.682 10.937 1.00 0.00 C ATOM 301 C ASP A 20 -7.647 -3.887 10.312 1.00 0.00 C ATOM 302 O ASP A 20 -8.478 -3.334 11.007 1.00 0.00 O ATOM 303 CB ASP A 20 -5.242 -3.815 11.055 1.00 0.00 C ATOM 304 CG ASP A 20 -4.221 -4.511 11.958 1.00 0.00 C ATOM 305 OD1 ASP A 20 -4.605 -4.939 13.033 1.00 0.00 O ATOM 306 OD2 ASP A 20 -3.072 -4.602 11.558 1.00 0.00 O ATOM 0 H ASP A 20 -5.282 -5.643 9.466 1.00 0.00 H new ATOM 0 HA ASP A 20 -6.838 -5.027 11.912 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.812 -3.643 10.068 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -5.500 -2.839 11.465 1.00 0.00 H new ATOM 311 N ASN A 21 -7.702 -3.831 9.004 1.00 0.00 N ATOM 312 CA ASN A 21 -8.800 -3.076 8.322 1.00 0.00 C ATOM 313 C ASN A 21 -9.950 -4.021 7.946 1.00 0.00 C ATOM 314 O ASN A 21 -10.784 -3.689 7.126 1.00 0.00 O ATOM 315 CB ASN A 21 -8.157 -2.487 7.057 1.00 0.00 C ATOM 316 CG ASN A 21 -7.984 -0.975 7.220 1.00 0.00 C ATOM 317 OD1 ASN A 21 -8.953 -0.248 7.318 1.00 0.00 O ATOM 318 ND2 ASN A 21 -6.783 -0.468 7.256 1.00 0.00 N ATOM 0 H ASN A 21 -7.032 -4.277 8.377 1.00 0.00 H new ATOM 0 HA ASN A 21 -9.223 -2.304 8.965 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -7.189 -2.956 6.878 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -8.780 -2.700 6.188 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -6.657 0.538 7.366 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -5.969 -1.078 7.174 1.00 0.00 H new ATOM 325 N GLY A 22 -10.003 -5.202 8.530 1.00 0.00 N ATOM 326 CA GLY A 22 -11.100 -6.167 8.194 1.00 0.00 C ATOM 327 C GLY A 22 -11.129 -6.396 6.679 1.00 0.00 C ATOM 328 O GLY A 22 -12.086 -6.054 6.011 1.00 0.00 O ATOM 0 H GLY A 22 -9.333 -5.535 9.223 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -10.940 -7.112 8.713 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -12.060 -5.776 8.532 1.00 0.00 H new ATOM 332 N ILE A 23 -10.073 -6.947 6.136 1.00 0.00 N ATOM 333 CA ILE A 23 -10.019 -7.170 4.661 1.00 0.00 C ATOM 334 C ILE A 23 -9.816 -8.654 4.332 1.00 0.00 C ATOM 335 O ILE A 23 -9.492 -9.458 5.185 1.00 0.00 O ATOM 336 CB ILE A 23 -8.822 -6.329 4.194 1.00 0.00 C ATOM 337 CG1 ILE A 23 -9.073 -4.845 4.515 1.00 0.00 C ATOM 338 CG2 ILE A 23 -8.614 -6.499 2.687 1.00 0.00 C ATOM 339 CD1 ILE A 23 -10.351 -4.353 3.821 1.00 0.00 C ATOM 0 H ILE A 23 -9.247 -7.252 6.651 1.00 0.00 H new ATOM 0 HA ILE A 23 -10.946 -6.884 4.164 1.00 0.00 H new ATOM 0 HB ILE A 23 -7.928 -6.668 4.717 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -9.163 -4.710 5.593 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -8.222 -4.247 4.189 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -7.763 -5.898 2.367 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -8.423 -7.548 2.462 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -9.509 -6.172 2.157 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -10.513 -3.302 4.059 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -10.247 -4.469 2.742 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -11.202 -4.939 4.168 1.00 0.00 H new ATOM 351 N SER A 24 -10.013 -9.006 3.088 1.00 0.00 N ATOM 352 CA SER A 24 -9.848 -10.426 2.658 1.00 0.00 C ATOM 353 C SER A 24 -8.357 -10.803 2.603 1.00 0.00 C ATOM 354 O SER A 24 -7.527 -9.966 2.315 1.00 0.00 O ATOM 355 CB SER A 24 -10.459 -10.481 1.255 1.00 0.00 C ATOM 356 OG SER A 24 -11.797 -10.951 1.344 1.00 0.00 O ATOM 0 H SER A 24 -10.284 -8.363 2.344 1.00 0.00 H new ATOM 0 HA SER A 24 -10.325 -11.122 3.348 1.00 0.00 H new ATOM 0 HB2 SER A 24 -10.438 -9.492 0.798 1.00 0.00 H new ATOM 0 HB3 SER A 24 -9.872 -11.140 0.616 1.00 0.00 H new ATOM 0 HG SER A 24 -12.192 -10.986 0.448 1.00 0.00 H new ATOM 362 N PRO A 25 -8.060 -12.059 2.873 1.00 0.00 N ATOM 363 CA PRO A 25 -6.651 -12.519 2.836 1.00 0.00 C ATOM 364 C PRO A 25 -6.182 -12.653 1.385 1.00 0.00 C ATOM 365 O PRO A 25 -6.635 -13.517 0.658 1.00 0.00 O ATOM 366 CB PRO A 25 -6.695 -13.883 3.519 1.00 0.00 C ATOM 367 CG PRO A 25 -8.098 -14.367 3.335 1.00 0.00 C ATOM 368 CD PRO A 25 -8.983 -13.150 3.234 1.00 0.00 C ATOM 0 HA PRO A 25 -5.961 -11.831 3.324 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -5.979 -14.571 3.071 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -6.441 -13.803 4.576 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -8.179 -14.977 2.435 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -8.401 -14.994 4.173 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -9.757 -13.283 2.478 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -9.490 -12.947 4.177 1.00 0.00 H new ATOM 376 N GLY A 26 -5.285 -11.799 0.957 1.00 0.00 N ATOM 377 CA GLY A 26 -4.796 -11.870 -0.450 1.00 0.00 C ATOM 378 C GLY A 26 -5.745 -11.074 -1.345 1.00 0.00 C ATOM 379 O GLY A 26 -6.454 -11.629 -2.163 1.00 0.00 O ATOM 0 H GLY A 26 -4.872 -11.057 1.522 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -3.786 -11.466 -0.519 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -4.748 -12.908 -0.780 1.00 0.00 H new ATOM 383 N THR A 27 -5.769 -9.779 -1.180 1.00 0.00 N ATOM 384 CA THR A 27 -6.677 -8.926 -1.999 1.00 0.00 C ATOM 385 C THR A 27 -5.862 -7.890 -2.782 1.00 0.00 C ATOM 386 O THR A 27 -5.101 -7.137 -2.212 1.00 0.00 O ATOM 387 CB THR A 27 -7.593 -8.249 -0.963 1.00 0.00 C ATOM 388 OG1 THR A 27 -8.482 -9.217 -0.425 1.00 0.00 O ATOM 389 CG2 THR A 27 -8.406 -7.118 -1.608 1.00 0.00 C ATOM 0 H THR A 27 -5.194 -9.272 -0.508 1.00 0.00 H new ATOM 0 HA THR A 27 -7.244 -9.491 -2.739 1.00 0.00 H new ATOM 0 HB THR A 27 -6.973 -7.824 -0.174 1.00 0.00 H new ATOM 0 HG1 THR A 27 -8.123 -9.556 0.421 1.00 0.00 H new ATOM 0 HG21 THR A 27 -9.045 -6.655 -0.856 1.00 0.00 H new ATOM 0 HG22 THR A 27 -7.727 -6.370 -2.018 1.00 0.00 H new ATOM 0 HG23 THR A 27 -9.023 -7.525 -2.409 1.00 0.00 H new ATOM 397 N LYS A 28 -6.037 -7.836 -4.078 1.00 0.00 N ATOM 398 CA LYS A 28 -5.293 -6.836 -4.898 1.00 0.00 C ATOM 399 C LYS A 28 -5.658 -5.420 -4.437 1.00 0.00 C ATOM 400 O LYS A 28 -6.814 -5.043 -4.462 1.00 0.00 O ATOM 401 CB LYS A 28 -5.759 -7.066 -6.338 1.00 0.00 C ATOM 402 CG LYS A 28 -4.881 -8.132 -6.996 1.00 0.00 C ATOM 403 CD LYS A 28 -5.442 -9.522 -6.686 1.00 0.00 C ATOM 404 CE LYS A 28 -5.212 -10.446 -7.884 1.00 0.00 C ATOM 405 NZ LYS A 28 -5.328 -11.825 -7.335 1.00 0.00 N ATOM 0 H LYS A 28 -6.665 -8.444 -4.604 1.00 0.00 H new ATOM 0 HA LYS A 28 -4.212 -6.943 -4.804 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -6.802 -7.383 -6.347 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -5.703 -6.135 -6.902 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -4.847 -7.975 -8.074 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -3.858 -8.052 -6.629 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -4.958 -9.932 -5.800 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -6.507 -9.455 -6.465 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -5.950 -10.269 -8.666 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -4.231 -10.279 -8.328 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -5.182 -12.516 -8.098 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -4.609 -11.967 -6.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -6.275 -11.957 -6.925 1.00 0.00 H new ATOM 419 N PHE A 29 -4.690 -4.635 -4.009 1.00 0.00 N ATOM 420 CA PHE A 29 -4.990 -3.233 -3.537 1.00 0.00 C ATOM 421 C PHE A 29 -5.902 -2.498 -4.535 1.00 0.00 C ATOM 422 O PHE A 29 -6.917 -1.940 -4.161 1.00 0.00 O ATOM 423 CB PHE A 29 -3.619 -2.544 -3.450 1.00 0.00 C ATOM 424 CG PHE A 29 -3.787 -1.100 -3.026 1.00 0.00 C ATOM 425 CD1 PHE A 29 -3.995 -0.106 -3.992 1.00 0.00 C ATOM 426 CD2 PHE A 29 -3.736 -0.756 -1.670 1.00 0.00 C ATOM 427 CE1 PHE A 29 -4.150 1.231 -3.601 1.00 0.00 C ATOM 428 CE2 PHE A 29 -3.890 0.579 -1.280 1.00 0.00 C ATOM 429 CZ PHE A 29 -4.097 1.572 -2.245 1.00 0.00 C ATOM 0 H PHE A 29 -3.707 -4.902 -3.965 1.00 0.00 H new ATOM 0 HA PHE A 29 -5.516 -3.230 -2.582 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -2.984 -3.069 -2.736 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -3.118 -2.591 -4.417 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -4.036 -0.370 -5.038 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -3.578 -1.521 -0.925 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -4.310 1.997 -4.345 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -3.849 0.844 -0.234 1.00 0.00 H new ATOM 0 HZ PHE A 29 -4.216 2.602 -1.943 1.00 0.00 H new ATOM 439 N GLU A 30 -5.550 -2.509 -5.793 1.00 0.00 N ATOM 440 CA GLU A 30 -6.398 -1.824 -6.816 1.00 0.00 C ATOM 441 C GLU A 30 -7.794 -2.461 -6.873 1.00 0.00 C ATOM 442 O GLU A 30 -8.724 -1.877 -7.396 1.00 0.00 O ATOM 443 CB GLU A 30 -5.666 -2.018 -8.144 1.00 0.00 C ATOM 444 CG GLU A 30 -4.537 -0.991 -8.260 1.00 0.00 C ATOM 445 CD GLU A 30 -5.048 0.248 -8.999 1.00 0.00 C ATOM 446 OE1 GLU A 30 -5.124 0.198 -10.215 1.00 0.00 O ATOM 447 OE2 GLU A 30 -5.355 1.225 -8.335 1.00 0.00 O ATOM 0 H GLU A 30 -4.712 -2.962 -6.158 1.00 0.00 H new ATOM 0 HA GLU A 30 -6.542 -0.769 -6.582 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -5.261 -3.028 -8.204 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -6.362 -1.904 -8.975 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -4.179 -0.714 -7.268 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -3.691 -1.423 -8.795 1.00 0.00 H new ATOM 454 N GLU A 31 -7.950 -3.654 -6.341 1.00 0.00 N ATOM 455 CA GLU A 31 -9.285 -4.323 -6.370 1.00 0.00 C ATOM 456 C GLU A 31 -10.046 -4.104 -5.053 1.00 0.00 C ATOM 457 O GLU A 31 -11.229 -4.375 -4.971 1.00 0.00 O ATOM 458 CB GLU A 31 -8.977 -5.806 -6.563 1.00 0.00 C ATOM 459 CG GLU A 31 -8.399 -6.031 -7.961 1.00 0.00 C ATOM 460 CD GLU A 31 -8.625 -7.484 -8.378 1.00 0.00 C ATOM 461 OE1 GLU A 31 -9.774 -7.861 -8.540 1.00 0.00 O ATOM 462 OE2 GLU A 31 -7.646 -8.196 -8.528 1.00 0.00 O ATOM 0 H GLU A 31 -7.208 -4.189 -5.889 1.00 0.00 H new ATOM 0 HA GLU A 31 -9.918 -3.921 -7.161 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -8.268 -6.142 -5.807 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -9.884 -6.396 -6.434 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -8.874 -5.358 -8.675 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -7.334 -5.801 -7.967 1.00 0.00 H new ATOM 469 N LEU A 32 -9.387 -3.618 -4.021 1.00 0.00 N ATOM 470 CA LEU A 32 -10.096 -3.390 -2.717 1.00 0.00 C ATOM 471 C LEU A 32 -11.321 -2.480 -2.937 1.00 0.00 C ATOM 472 O LEU A 32 -11.397 -1.794 -3.937 1.00 0.00 O ATOM 473 CB LEU A 32 -9.069 -2.704 -1.806 1.00 0.00 C ATOM 474 CG LEU A 32 -8.413 -3.735 -0.880 1.00 0.00 C ATOM 475 CD1 LEU A 32 -7.247 -3.081 -0.137 1.00 0.00 C ATOM 476 CD2 LEU A 32 -9.431 -4.255 0.140 1.00 0.00 C ATOM 0 H LEU A 32 -8.397 -3.372 -4.026 1.00 0.00 H new ATOM 0 HA LEU A 32 -10.460 -4.319 -2.279 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -8.308 -2.210 -2.410 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -9.557 -1.930 -1.213 1.00 0.00 H new ATOM 0 HG LEU A 32 -8.051 -4.569 -1.481 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -6.779 -3.813 0.522 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -6.513 -2.720 -0.858 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -7.617 -2.244 0.455 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -8.952 -4.986 0.791 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -9.803 -3.424 0.739 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -10.263 -4.725 -0.384 1.00 0.00 H new ATOM 488 N PRO A 33 -12.254 -2.506 -2.007 1.00 0.00 N ATOM 489 CA PRO A 33 -13.473 -1.677 -2.146 1.00 0.00 C ATOM 490 C PRO A 33 -13.202 -0.243 -1.684 1.00 0.00 C ATOM 491 O PRO A 33 -12.092 0.103 -1.327 1.00 0.00 O ATOM 492 CB PRO A 33 -14.476 -2.361 -1.225 1.00 0.00 C ATOM 493 CG PRO A 33 -13.657 -3.086 -0.201 1.00 0.00 C ATOM 494 CD PRO A 33 -12.270 -3.290 -0.764 1.00 0.00 C ATOM 0 HA PRO A 33 -13.825 -1.603 -3.175 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -15.136 -1.632 -0.754 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -15.110 -3.052 -1.781 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -13.611 -2.512 0.725 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -14.114 -4.046 0.041 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -11.505 -2.945 -0.068 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -12.072 -4.344 -0.958 1.00 0.00 H new ATOM 502 N ASP A 34 -14.214 0.589 -1.685 1.00 0.00 N ATOM 503 CA ASP A 34 -14.023 2.005 -1.241 1.00 0.00 C ATOM 504 C ASP A 34 -13.810 2.070 0.273 1.00 0.00 C ATOM 505 O ASP A 34 -13.332 3.062 0.791 1.00 0.00 O ATOM 506 CB ASP A 34 -15.307 2.734 -1.639 1.00 0.00 C ATOM 507 CG ASP A 34 -15.119 4.241 -1.450 1.00 0.00 C ATOM 508 OD1 ASP A 34 -14.393 4.829 -2.235 1.00 0.00 O ATOM 509 OD2 ASP A 34 -15.701 4.780 -0.523 1.00 0.00 O ATOM 0 H ASP A 34 -15.163 0.350 -1.973 1.00 0.00 H new ATOM 0 HA ASP A 34 -13.144 2.458 -1.700 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -15.555 2.515 -2.678 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -16.141 2.382 -1.032 1.00 0.00 H new ATOM 514 N ASP A 35 -14.138 1.018 0.985 1.00 0.00 N ATOM 515 CA ASP A 35 -13.927 1.025 2.462 1.00 0.00 C ATOM 516 C ASP A 35 -12.428 1.136 2.781 1.00 0.00 C ATOM 517 O ASP A 35 -12.052 1.425 3.901 1.00 0.00 O ATOM 518 CB ASP A 35 -14.481 -0.311 2.959 1.00 0.00 C ATOM 519 CG ASP A 35 -15.046 -0.136 4.370 1.00 0.00 C ATOM 520 OD1 ASP A 35 -14.279 0.209 5.254 1.00 0.00 O ATOM 521 OD2 ASP A 35 -16.235 -0.347 4.541 1.00 0.00 O ATOM 0 H ASP A 35 -14.540 0.160 0.607 1.00 0.00 H new ATOM 0 HA ASP A 35 -14.422 1.870 2.941 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -15.260 -0.667 2.285 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -13.694 -1.065 2.962 1.00 0.00 H new ATOM 526 N TRP A 36 -11.570 0.914 1.806 1.00 0.00 N ATOM 527 CA TRP A 36 -10.104 1.013 2.064 1.00 0.00 C ATOM 528 C TRP A 36 -9.547 2.283 1.414 1.00 0.00 C ATOM 529 O TRP A 36 -9.575 2.436 0.208 1.00 0.00 O ATOM 530 CB TRP A 36 -9.493 -0.237 1.423 1.00 0.00 C ATOM 531 CG TRP A 36 -8.254 -0.622 2.172 1.00 0.00 C ATOM 532 CD1 TRP A 36 -8.114 -1.733 2.935 1.00 0.00 C ATOM 533 CD2 TRP A 36 -6.979 0.082 2.245 1.00 0.00 C ATOM 534 NE1 TRP A 36 -6.840 -1.750 3.473 1.00 0.00 N ATOM 535 CE2 TRP A 36 -6.104 -0.653 3.078 1.00 0.00 C ATOM 536 CE3 TRP A 36 -6.506 1.278 1.676 1.00 0.00 C ATOM 537 CZ2 TRP A 36 -4.803 -0.217 3.337 1.00 0.00 C ATOM 538 CZ3 TRP A 36 -5.200 1.719 1.935 1.00 0.00 C ATOM 539 CH2 TRP A 36 -4.349 0.974 2.765 1.00 0.00 C ATOM 0 H TRP A 36 -11.827 0.670 0.849 1.00 0.00 H new ATOM 0 HA TRP A 36 -9.873 1.069 3.128 1.00 0.00 H new ATOM 0 HB2 TRP A 36 -10.211 -1.057 1.440 1.00 0.00 H new ATOM 0 HB3 TRP A 36 -9.254 -0.044 0.377 1.00 0.00 H new ATOM 0 HD1 TRP A 36 -8.874 -2.483 3.097 1.00 0.00 H new ATOM 0 HE1 TRP A 36 -6.488 -2.484 4.087 1.00 0.00 H new ATOM 0 HE3 TRP A 36 -7.152 1.860 1.036 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 -4.152 -0.796 3.975 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 -4.847 2.639 1.492 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -3.345 1.320 2.961 1.00 0.00 H new ATOM 550 N VAL A 37 -9.038 3.192 2.209 1.00 0.00 N ATOM 551 CA VAL A 37 -8.471 4.458 1.651 1.00 0.00 C ATOM 552 C VAL A 37 -7.714 5.218 2.747 1.00 0.00 C ATOM 553 O VAL A 37 -7.830 4.907 3.919 1.00 0.00 O ATOM 554 CB VAL A 37 -9.682 5.260 1.155 1.00 0.00 C ATOM 555 CG1 VAL A 37 -10.637 5.541 2.320 1.00 0.00 C ATOM 556 CG2 VAL A 37 -9.207 6.587 0.554 1.00 0.00 C ATOM 0 H VAL A 37 -8.991 3.111 3.225 1.00 0.00 H new ATOM 0 HA VAL A 37 -7.760 4.277 0.845 1.00 0.00 H new ATOM 0 HB VAL A 37 -10.205 4.680 0.395 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -11.493 6.111 1.959 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -10.981 4.598 2.744 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -10.117 6.115 3.087 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -10.068 7.156 0.202 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -8.678 7.162 1.314 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -8.537 6.388 -0.282 1.00 0.00 H new ATOM 687 N GLU A 47 -3.344 6.675 -5.218 1.00 0.00 N ATOM 688 CA GLU A 47 -2.569 7.534 -4.275 1.00 0.00 C ATOM 689 C GLU A 47 -1.402 6.734 -3.683 1.00 0.00 C ATOM 690 O GLU A 47 -0.385 7.287 -3.315 1.00 0.00 O ATOM 691 CB GLU A 47 -3.568 7.923 -3.179 1.00 0.00 C ATOM 692 CG GLU A 47 -2.932 8.959 -2.250 1.00 0.00 C ATOM 693 CD GLU A 47 -3.337 10.365 -2.699 1.00 0.00 C ATOM 694 OE1 GLU A 47 -2.905 10.773 -3.763 1.00 0.00 O ATOM 695 OE2 GLU A 47 -4.072 11.009 -1.968 1.00 0.00 O ATOM 0 HA GLU A 47 -2.143 8.411 -4.763 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -4.475 8.329 -3.627 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -3.861 7.041 -2.610 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -3.253 8.787 -1.223 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -1.847 8.859 -2.266 1.00 0.00 H new ATOM 702 N PHE A 48 -1.549 5.435 -3.591 1.00 0.00 N ATOM 703 CA PHE A 48 -0.461 4.580 -3.025 1.00 0.00 C ATOM 704 C PHE A 48 0.624 4.324 -4.077 1.00 0.00 C ATOM 705 O PHE A 48 0.639 4.932 -5.130 1.00 0.00 O ATOM 706 CB PHE A 48 -1.153 3.261 -2.664 1.00 0.00 C ATOM 707 CG PHE A 48 -1.607 3.264 -1.222 1.00 0.00 C ATOM 708 CD1 PHE A 48 -2.205 4.397 -0.640 1.00 0.00 C ATOM 709 CD2 PHE A 48 -1.440 2.103 -0.471 1.00 0.00 C ATOM 710 CE1 PHE A 48 -2.627 4.353 0.690 1.00 0.00 C ATOM 711 CE2 PHE A 48 -1.858 2.061 0.863 1.00 0.00 C ATOM 712 CZ PHE A 48 -2.452 3.187 1.444 1.00 0.00 C ATOM 0 H PHE A 48 -2.383 4.927 -3.886 1.00 0.00 H new ATOM 0 HA PHE A 48 0.025 5.050 -2.170 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -2.011 3.105 -3.319 1.00 0.00 H new ATOM 0 HB3 PHE A 48 -0.469 2.429 -2.832 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -2.337 5.298 -1.221 1.00 0.00 H new ATOM 0 HD2 PHE A 48 -0.986 1.232 -0.920 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -3.089 5.220 1.138 1.00 0.00 H new ATOM 0 HE2 PHE A 48 -1.723 1.161 1.444 1.00 0.00 H new ATOM 0 HZ PHE A 48 -2.775 3.156 2.474 1.00 0.00 H new ATOM 722 N GLU A 49 1.521 3.410 -3.798 1.00 0.00 N ATOM 723 CA GLU A 49 2.599 3.080 -4.763 1.00 0.00 C ATOM 724 C GLU A 49 3.143 1.683 -4.459 1.00 0.00 C ATOM 725 O GLU A 49 3.699 1.444 -3.404 1.00 0.00 O ATOM 726 CB GLU A 49 3.677 4.144 -4.552 1.00 0.00 C ATOM 727 CG GLU A 49 4.256 4.562 -5.906 1.00 0.00 C ATOM 728 CD GLU A 49 3.203 5.348 -6.692 1.00 0.00 C ATOM 729 OE1 GLU A 49 2.610 6.245 -6.116 1.00 0.00 O ATOM 730 OE2 GLU A 49 3.011 5.040 -7.857 1.00 0.00 O ATOM 0 H GLU A 49 1.547 2.875 -2.930 1.00 0.00 H new ATOM 0 HA GLU A 49 2.250 3.075 -5.795 1.00 0.00 H new ATOM 0 HB2 GLU A 49 3.253 5.010 -4.043 1.00 0.00 H new ATOM 0 HB3 GLU A 49 4.468 3.753 -3.912 1.00 0.00 H new ATOM 0 HG2 GLU A 49 5.147 5.173 -5.759 1.00 0.00 H new ATOM 0 HG3 GLU A 49 4.563 3.681 -6.470 1.00 0.00 H new ATOM 737 N LYS A 50 2.980 0.756 -5.371 1.00 0.00 N ATOM 738 CA LYS A 50 3.480 -0.632 -5.131 1.00 0.00 C ATOM 739 C LYS A 50 4.998 -0.620 -4.959 1.00 0.00 C ATOM 740 O LYS A 50 5.661 0.342 -5.303 1.00 0.00 O ATOM 741 CB LYS A 50 3.070 -1.444 -6.367 1.00 0.00 C ATOM 742 CG LYS A 50 3.619 -0.792 -7.641 1.00 0.00 C ATOM 743 CD LYS A 50 3.593 -1.807 -8.786 1.00 0.00 C ATOM 744 CE LYS A 50 2.142 -2.113 -9.171 1.00 0.00 C ATOM 745 NZ LYS A 50 1.906 -1.348 -10.428 1.00 0.00 N ATOM 0 H LYS A 50 2.522 0.901 -6.271 1.00 0.00 H new ATOM 0 HA LYS A 50 3.063 -1.066 -4.222 1.00 0.00 H new ATOM 0 HB2 LYS A 50 3.446 -2.463 -6.281 1.00 0.00 H new ATOM 0 HB3 LYS A 50 1.983 -1.509 -6.423 1.00 0.00 H new ATOM 0 HG2 LYS A 50 3.021 0.082 -7.902 1.00 0.00 H new ATOM 0 HG3 LYS A 50 4.638 -0.443 -7.473 1.00 0.00 H new ATOM 0 HD2 LYS A 50 4.133 -1.412 -9.647 1.00 0.00 H new ATOM 0 HD3 LYS A 50 4.100 -2.723 -8.484 1.00 0.00 H new ATOM 0 HE2 LYS A 50 1.992 -3.182 -9.325 1.00 0.00 H new ATOM 0 HE3 LYS A 50 1.452 -1.804 -8.386 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 0.931 -1.508 -10.754 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 2.049 -0.334 -10.249 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 2.572 -1.668 -11.160 1.00 0.00 H new ATOM 759 N LEU A 51 5.550 -1.678 -4.425 1.00 0.00 N ATOM 760 CA LEU A 51 7.029 -1.730 -4.222 1.00 0.00 C ATOM 761 C LEU A 51 7.726 -2.082 -5.536 1.00 0.00 C ATOM 762 O LEU A 51 8.703 -1.460 -5.902 1.00 0.00 O ATOM 763 CB LEU A 51 7.250 -2.828 -3.181 1.00 0.00 C ATOM 764 CG LEU A 51 8.735 -2.895 -2.818 1.00 0.00 C ATOM 765 CD1 LEU A 51 8.996 -2.044 -1.575 1.00 0.00 C ATOM 766 CD2 LEU A 51 9.125 -4.347 -2.530 1.00 0.00 C ATOM 0 H LEU A 51 5.041 -2.508 -4.121 1.00 0.00 H new ATOM 0 HA LEU A 51 7.437 -0.774 -3.893 1.00 0.00 H new ATOM 0 HB2 LEU A 51 6.656 -2.624 -2.290 1.00 0.00 H new ATOM 0 HB3 LEU A 51 6.917 -3.789 -3.574 1.00 0.00 H new ATOM 0 HG LEU A 51 9.328 -2.516 -3.650 1.00 0.00 H new ATOM 0 HD11 LEU A 51 10.054 -2.092 -1.317 1.00 0.00 H new ATOM 0 HD12 LEU A 51 8.718 -1.010 -1.777 1.00 0.00 H new ATOM 0 HD13 LEU A 51 8.402 -2.423 -0.743 1.00 0.00 H new ATOM 0 HD21 LEU A 51 10.183 -4.395 -2.271 1.00 0.00 H new ATOM 0 HD22 LEU A 51 8.531 -4.725 -1.698 1.00 0.00 H new ATOM 0 HD23 LEU A 51 8.940 -4.956 -3.415 1.00 0.00 H new ATOM 778 N GLU A 52 7.212 -3.072 -6.245 1.00 0.00 N ATOM 779 CA GLU A 52 7.795 -3.518 -7.571 1.00 0.00 C ATOM 780 C GLU A 52 9.323 -3.354 -7.637 1.00 0.00 C ATOM 781 O GLU A 52 9.847 -2.686 -8.508 1.00 0.00 O ATOM 782 CB GLU A 52 7.105 -2.657 -8.642 1.00 0.00 C ATOM 783 CG GLU A 52 7.260 -1.163 -8.325 1.00 0.00 C ATOM 784 CD GLU A 52 6.946 -0.335 -9.575 1.00 0.00 C ATOM 785 OE1 GLU A 52 6.136 -0.780 -10.373 1.00 0.00 O ATOM 786 OE2 GLU A 52 7.521 0.732 -9.711 1.00 0.00 O ATOM 0 H GLU A 52 6.392 -3.604 -5.954 1.00 0.00 H new ATOM 0 HA GLU A 52 7.618 -4.583 -7.721 1.00 0.00 H new ATOM 0 HB2 GLU A 52 7.535 -2.872 -9.620 1.00 0.00 H new ATOM 0 HB3 GLU A 52 6.047 -2.914 -8.695 1.00 0.00 H new ATOM 0 HG2 GLU A 52 6.589 -0.882 -7.513 1.00 0.00 H new ATOM 0 HG3 GLU A 52 8.275 -0.957 -7.986 1.00 0.00 H new