USER MOD reduce.3.24.130724 H: found=0, std=0, add=486, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 488 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 30 GLN : amide:sc= -0.264 K(o=-1.9,f=-8.5!) USER MOD Set 1.2: A 88 LYS NZ :NH3+ -130:sc= -1.62! (180deg=-4.39!) USER MOD Set 2.1: A 39 TYR OH : rot 160:sc= -3.69! USER MOD Set 2.2: A 80 GLN : amide:sc= -2.92! C(o=-36!,f=-41!) USER MOD Set 2.3: A 83 HIS : no HD1:sc= -29.2! C(o=-36!,f=-42!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 MET CE :methyl -179:sc= -4.58! (180deg=-4.59!) USER MOD Single : A 28 SER OG : rot 170:sc= -2.02! USER MOD Single : A 31 THR OG1 : rot 180:sc= 0.102 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0.00613 USER MOD Single : A 33 GLN : amide:sc= 0.0098 K(o=0.0098,f=-0.65) USER MOD Single : A 42 GLN : amide:sc= 0 X(o=0,f=-0.03) USER MOD Single : A 47 LYS NZ :NH3+ -120:sc= 0 (180deg=-0.0138) USER MOD Single : A 49 CYS SG : rot 150:sc= -2.94! USER MOD Single : A 52 MET CE :methyl -148:sc= -0.672! (180deg=-3.14!) USER MOD Single : A 67 THR OG1 : rot 171:sc= -1.45 USER MOD Single : A 76 LYS NZ :NH3+ -141:sc= -0.43 (180deg=-2.7!) USER MOD Single : A 81 SER OG : rot 180:sc= 0 USER MOD Single : A 87 SER OG : rot 180:sc= 0 USER MOD Single : A 89 THR OG1 : rot 40:sc= 0.539 USER MOD Single : A 93 LYS NZ :NH3+ -140:sc= -0.0328 (180deg=-1.6!) USER MOD ----------------------------------------------------------------- ATOM 14 N LYS A 21 -1.635 9.966 -1.076 1.00 0.00 N ATOM 15 CA LYS A 21 -1.184 9.431 -2.394 1.00 0.00 C ATOM 16 C LYS A 21 -1.903 8.109 -2.693 1.00 0.00 C ATOM 17 O LYS A 21 -2.333 7.410 -1.797 1.00 0.00 O ATOM 18 CB LYS A 21 0.341 9.248 -2.239 1.00 0.00 C ATOM 19 CG LYS A 21 0.729 7.762 -2.217 1.00 0.00 C ATOM 20 CD LYS A 21 2.133 7.611 -1.631 1.00 0.00 C ATOM 21 CE LYS A 21 2.038 7.061 -0.206 1.00 0.00 C ATOM 22 NZ LYS A 21 2.758 8.055 0.639 1.00 0.00 N ATOM 0 HA LYS A 21 -1.414 10.090 -3.231 1.00 0.00 H new ATOM 0 HB2 LYS A 21 0.854 9.747 -3.061 1.00 0.00 H new ATOM 0 HB3 LYS A 21 0.674 9.726 -1.318 1.00 0.00 H new ATOM 0 HG2 LYS A 21 0.012 7.197 -1.622 1.00 0.00 H new ATOM 0 HG3 LYS A 21 0.699 7.352 -3.227 1.00 0.00 H new ATOM 0 HD2 LYS A 21 2.727 6.940 -2.252 1.00 0.00 H new ATOM 0 HD3 LYS A 21 2.642 8.575 -1.626 1.00 0.00 H new ATOM 0 HE2 LYS A 21 1.000 6.955 0.108 1.00 0.00 H new ATOM 0 HE3 LYS A 21 2.496 6.075 -0.132 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 2.736 7.747 1.632 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 3.745 8.130 0.321 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 2.296 8.983 0.554 1.00 0.00 H new ATOM 36 N MET A 22 -2.033 7.758 -3.944 1.00 0.00 N ATOM 37 CA MET A 22 -2.719 6.480 -4.282 1.00 0.00 C ATOM 38 C MET A 22 -1.860 5.295 -3.835 1.00 0.00 C ATOM 39 O MET A 22 -0.664 5.415 -3.664 1.00 0.00 O ATOM 40 CB MET A 22 -2.878 6.489 -5.804 1.00 0.00 C ATOM 41 CG MET A 22 -3.439 5.142 -6.262 1.00 0.00 C ATOM 42 SD MET A 22 -2.076 4.019 -6.659 1.00 0.00 S ATOM 43 CE MET A 22 -2.155 4.193 -8.459 1.00 0.00 C ATOM 0 H MET A 22 -1.696 8.298 -4.741 1.00 0.00 H new ATOM 0 HA MET A 22 -3.683 6.386 -3.783 1.00 0.00 H new ATOM 0 HB2 MET A 22 -3.546 7.296 -6.107 1.00 0.00 H new ATOM 0 HB3 MET A 22 -1.916 6.676 -6.281 1.00 0.00 H new ATOM 0 HG2 MET A 22 -4.062 4.711 -5.478 1.00 0.00 H new ATOM 0 HG3 MET A 22 -4.076 5.280 -7.136 1.00 0.00 H new ATOM 0 HE1 MET A 22 -1.397 3.559 -8.919 1.00 0.00 H new ATOM 0 HE2 MET A 22 -3.142 3.892 -8.811 1.00 0.00 H new ATOM 0 HE3 MET A 22 -1.974 5.232 -8.732 1.00 0.00 H new ATOM 53 N PHE A 23 -2.459 4.155 -3.640 1.00 0.00 N ATOM 54 CA PHE A 23 -1.674 2.968 -3.200 1.00 0.00 C ATOM 55 C PHE A 23 -2.186 1.711 -3.907 1.00 0.00 C ATOM 56 O PHE A 23 -3.362 1.566 -4.162 1.00 0.00 O ATOM 57 CB PHE A 23 -1.916 2.876 -1.692 1.00 0.00 C ATOM 58 CG PHE A 23 -1.303 1.608 -1.142 1.00 0.00 C ATOM 59 CD1 PHE A 23 -0.104 1.119 -1.675 1.00 0.00 C ATOM 60 CD2 PHE A 23 -1.931 0.922 -0.095 1.00 0.00 C ATOM 61 CE1 PHE A 23 0.464 -0.055 -1.164 1.00 0.00 C ATOM 62 CE2 PHE A 23 -1.363 -0.252 0.415 1.00 0.00 C ATOM 63 CZ PHE A 23 -0.166 -0.739 -0.119 1.00 0.00 C ATOM 0 H PHE A 23 -3.458 3.993 -3.766 1.00 0.00 H new ATOM 0 HA PHE A 23 -0.614 3.056 -3.437 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -1.484 3.744 -1.193 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -2.986 2.890 -1.486 1.00 0.00 H new ATOM 0 HD1 PHE A 23 0.383 1.648 -2.481 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -2.854 1.299 0.320 1.00 0.00 H new ATOM 0 HE1 PHE A 23 1.388 -0.432 -1.577 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -1.850 -0.781 1.221 1.00 0.00 H new ATOM 0 HZ PHE A 23 0.272 -1.644 0.276 1.00 0.00 H new ATOM 73 N ILE A 24 -1.308 0.807 -4.229 1.00 0.00 N ATOM 74 CA ILE A 24 -1.733 -0.441 -4.918 1.00 0.00 C ATOM 75 C ILE A 24 -1.614 -1.621 -3.945 1.00 0.00 C ATOM 76 O ILE A 24 -0.670 -1.712 -3.186 1.00 0.00 O ATOM 77 CB ILE A 24 -0.764 -0.571 -6.096 1.00 0.00 C ATOM 78 CG1 ILE A 24 -0.903 0.657 -7.002 1.00 0.00 C ATOM 79 CG2 ILE A 24 -1.085 -1.833 -6.894 1.00 0.00 C ATOM 80 CD1 ILE A 24 -2.384 0.945 -7.259 1.00 0.00 C ATOM 0 H ILE A 24 -0.308 0.879 -4.044 1.00 0.00 H new ATOM 0 HA ILE A 24 -2.768 -0.425 -5.259 1.00 0.00 H new ATOM 0 HB ILE A 24 0.257 -0.637 -5.720 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -0.431 1.521 -6.534 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -0.387 0.484 -7.947 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -0.392 -1.920 -7.731 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -0.987 -2.706 -6.249 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -2.106 -1.775 -7.272 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -2.478 1.819 -7.904 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -2.843 0.084 -7.745 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -2.887 1.137 -6.311 1.00 0.00 H new ATOM 92 N GLY A 25 -2.579 -2.507 -3.928 1.00 0.00 N ATOM 93 CA GLY A 25 -2.520 -3.646 -2.962 1.00 0.00 C ATOM 94 C GLY A 25 -2.464 -4.993 -3.687 1.00 0.00 C ATOM 95 O GLY A 25 -3.082 -5.186 -4.715 1.00 0.00 O ATOM 0 H GLY A 25 -3.398 -2.491 -4.536 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -1.643 -3.538 -2.324 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -3.394 -3.618 -2.311 1.00 0.00 H new ATOM 99 N GLY A 26 -1.733 -5.931 -3.139 1.00 0.00 N ATOM 100 CA GLY A 26 -1.631 -7.279 -3.769 1.00 0.00 C ATOM 101 C GLY A 26 -1.071 -7.134 -5.176 1.00 0.00 C ATOM 102 O GLY A 26 -1.536 -7.759 -6.110 1.00 0.00 O ATOM 0 H GLY A 26 -1.200 -5.818 -2.277 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -0.986 -7.924 -3.173 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -2.612 -7.753 -3.802 1.00 0.00 H new ATOM 106 N LEU A 27 -0.085 -6.302 -5.340 1.00 0.00 N ATOM 107 CA LEU A 27 0.492 -6.099 -6.688 1.00 0.00 C ATOM 108 C LEU A 27 1.456 -7.233 -7.047 1.00 0.00 C ATOM 109 O LEU A 27 1.985 -7.912 -6.189 1.00 0.00 O ATOM 110 CB LEU A 27 1.180 -4.722 -6.626 1.00 0.00 C ATOM 111 CG LEU A 27 2.701 -4.860 -6.542 1.00 0.00 C ATOM 112 CD1 LEU A 27 3.341 -3.483 -6.737 1.00 0.00 C ATOM 113 CD2 LEU A 27 3.088 -5.413 -5.170 1.00 0.00 C ATOM 0 H LEU A 27 0.345 -5.754 -4.595 1.00 0.00 H new ATOM 0 HA LEU A 27 -0.262 -6.117 -7.475 1.00 0.00 H new ATOM 0 HB2 LEU A 27 0.914 -4.141 -7.509 1.00 0.00 H new ATOM 0 HB3 LEU A 27 0.815 -4.170 -5.760 1.00 0.00 H new ATOM 0 HG LEU A 27 3.052 -5.541 -7.317 1.00 0.00 H new ATOM 0 HD11 LEU A 27 4.426 -3.574 -6.678 1.00 0.00 H new ATOM 0 HD12 LEU A 27 3.063 -3.087 -7.714 1.00 0.00 H new ATOM 0 HD13 LEU A 27 2.991 -2.806 -5.958 1.00 0.00 H new ATOM 0 HD21 LEU A 27 4.172 -5.511 -5.110 1.00 0.00 H new ATOM 0 HD22 LEU A 27 2.742 -4.732 -4.392 1.00 0.00 H new ATOM 0 HD23 LEU A 27 2.627 -6.390 -5.028 1.00 0.00 H new ATOM 125 N SER A 28 1.663 -7.448 -8.317 1.00 0.00 N ATOM 126 CA SER A 28 2.571 -8.545 -8.761 1.00 0.00 C ATOM 127 C SER A 28 3.796 -8.636 -7.850 1.00 0.00 C ATOM 128 O SER A 28 4.327 -7.640 -7.400 1.00 0.00 O ATOM 129 CB SER A 28 2.983 -8.168 -10.185 1.00 0.00 C ATOM 130 OG SER A 28 4.395 -8.265 -10.312 1.00 0.00 O ATOM 0 H SER A 28 1.240 -6.908 -9.072 1.00 0.00 H new ATOM 0 HA SER A 28 2.083 -9.519 -8.721 1.00 0.00 H new ATOM 0 HB2 SER A 28 2.497 -8.829 -10.903 1.00 0.00 H new ATOM 0 HB3 SER A 28 2.656 -7.154 -10.413 1.00 0.00 H new ATOM 0 HG SER A 28 4.645 -8.182 -11.256 1.00 0.00 H new ATOM 136 N TRP A 29 4.244 -9.830 -7.576 1.00 0.00 N ATOM 137 CA TRP A 29 5.431 -9.995 -6.693 1.00 0.00 C ATOM 138 C TRP A 29 6.723 -9.884 -7.511 1.00 0.00 C ATOM 139 O TRP A 29 7.811 -10.032 -6.991 1.00 0.00 O ATOM 140 CB TRP A 29 5.286 -11.394 -6.092 1.00 0.00 C ATOM 141 CG TRP A 29 5.573 -12.422 -7.138 1.00 0.00 C ATOM 142 CD1 TRP A 29 4.647 -12.993 -7.942 1.00 0.00 C ATOM 143 CD2 TRP A 29 6.852 -13.015 -7.504 1.00 0.00 C ATOM 144 NE1 TRP A 29 5.276 -13.896 -8.780 1.00 0.00 N ATOM 145 CE2 TRP A 29 6.636 -13.945 -8.548 1.00 0.00 C ATOM 146 CE3 TRP A 29 8.167 -12.836 -7.036 1.00 0.00 C ATOM 147 CZ2 TRP A 29 7.687 -14.673 -9.108 1.00 0.00 C ATOM 148 CZ3 TRP A 29 9.227 -13.566 -7.597 1.00 0.00 C ATOM 149 CH2 TRP A 29 8.988 -14.483 -8.630 1.00 0.00 C ATOM 0 H TRP A 29 3.839 -10.698 -7.926 1.00 0.00 H new ATOM 0 HA TRP A 29 5.483 -9.226 -5.922 1.00 0.00 H new ATOM 0 HB2 TRP A 29 5.972 -11.513 -5.253 1.00 0.00 H new ATOM 0 HB3 TRP A 29 4.278 -11.530 -5.701 1.00 0.00 H new ATOM 0 HD1 TRP A 29 3.589 -12.779 -7.931 1.00 0.00 H new ATOM 0 HE1 TRP A 29 4.794 -14.457 -9.483 1.00 0.00 H new ATOM 0 HE3 TRP A 29 8.362 -12.133 -6.240 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 7.497 -15.378 -9.904 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 10.232 -13.420 -7.231 1.00 0.00 H new ATOM 0 HH2 TRP A 29 9.808 -15.042 -9.056 1.00 0.00 H new ATOM 160 N GLN A 30 6.612 -9.621 -8.787 1.00 0.00 N ATOM 161 CA GLN A 30 7.825 -9.496 -9.633 1.00 0.00 C ATOM 162 C GLN A 30 7.873 -8.121 -10.296 1.00 0.00 C ATOM 163 O GLN A 30 8.884 -7.705 -10.827 1.00 0.00 O ATOM 164 CB GLN A 30 7.699 -10.601 -10.686 1.00 0.00 C ATOM 165 CG GLN A 30 6.721 -10.156 -11.779 1.00 0.00 C ATOM 166 CD GLN A 30 6.515 -11.297 -12.777 1.00 0.00 C ATOM 167 OE1 GLN A 30 6.003 -12.341 -12.426 1.00 0.00 O ATOM 168 NE2 GLN A 30 6.897 -11.141 -14.015 1.00 0.00 N ATOM 0 H GLN A 30 5.727 -9.488 -9.277 1.00 0.00 H new ATOM 0 HA GLN A 30 8.741 -9.596 -9.051 1.00 0.00 H new ATOM 0 HB2 GLN A 30 8.675 -10.816 -11.122 1.00 0.00 H new ATOM 0 HB3 GLN A 30 7.347 -11.522 -10.222 1.00 0.00 H new ATOM 0 HG2 GLN A 30 5.767 -9.871 -11.334 1.00 0.00 H new ATOM 0 HG3 GLN A 30 7.109 -9.276 -12.292 1.00 0.00 H new ATOM 0 HE21 GLN A 30 7.327 -10.264 -14.309 1.00 0.00 H new ATOM 0 HE22 GLN A 30 6.766 -11.896 -14.688 1.00 0.00 H new ATOM 177 N THR A 31 6.780 -7.424 -10.274 1.00 0.00 N ATOM 178 CA THR A 31 6.735 -6.079 -10.905 1.00 0.00 C ATOM 179 C THR A 31 7.865 -5.203 -10.365 1.00 0.00 C ATOM 180 O THR A 31 8.763 -5.672 -9.694 1.00 0.00 O ATOM 181 CB THR A 31 5.374 -5.502 -10.514 1.00 0.00 C ATOM 182 OG1 THR A 31 5.162 -4.279 -11.207 1.00 0.00 O ATOM 183 CG2 THR A 31 5.339 -5.249 -9.006 1.00 0.00 C ATOM 0 H THR A 31 5.907 -7.728 -9.843 1.00 0.00 H new ATOM 0 HA THR A 31 6.861 -6.127 -11.987 1.00 0.00 H new ATOM 0 HB THR A 31 4.589 -6.211 -10.779 1.00 0.00 H new ATOM 0 HG1 THR A 31 4.289 -3.909 -10.958 1.00 0.00 H new ATOM 0 HG21 THR A 31 4.368 -4.838 -8.729 1.00 0.00 H new ATOM 0 HG22 THR A 31 5.500 -6.188 -8.476 1.00 0.00 H new ATOM 0 HG23 THR A 31 6.123 -4.541 -8.738 1.00 0.00 H new ATOM 191 N THR A 32 7.825 -3.932 -10.648 1.00 0.00 N ATOM 192 CA THR A 32 8.898 -3.026 -10.144 1.00 0.00 C ATOM 193 C THR A 32 8.361 -1.598 -10.015 1.00 0.00 C ATOM 194 O THR A 32 7.190 -1.346 -10.220 1.00 0.00 O ATOM 195 CB THR A 32 10.013 -3.107 -11.188 1.00 0.00 C ATOM 196 OG1 THR A 32 11.214 -2.584 -10.636 1.00 0.00 O ATOM 197 CG2 THR A 32 9.625 -2.297 -12.422 1.00 0.00 C ATOM 0 H THR A 32 7.099 -3.480 -11.204 1.00 0.00 H new ATOM 0 HA THR A 32 9.258 -3.314 -9.156 1.00 0.00 H new ATOM 0 HB THR A 32 10.164 -4.148 -11.475 1.00 0.00 H new ATOM 0 HG1 THR A 32 11.930 -2.636 -11.303 1.00 0.00 H new ATOM 0 HG21 THR A 32 10.422 -2.358 -13.163 1.00 0.00 H new ATOM 0 HG22 THR A 32 8.705 -2.698 -12.846 1.00 0.00 H new ATOM 0 HG23 THR A 32 9.471 -1.256 -12.140 1.00 0.00 H new ATOM 205 N GLN A 33 9.198 -0.663 -9.659 1.00 0.00 N ATOM 206 CA GLN A 33 8.719 0.734 -9.500 1.00 0.00 C ATOM 207 C GLN A 33 8.360 1.341 -10.852 1.00 0.00 C ATOM 208 O GLN A 33 7.203 1.491 -11.176 1.00 0.00 O ATOM 209 CB GLN A 33 9.872 1.500 -8.845 1.00 0.00 C ATOM 210 CG GLN A 33 10.509 0.642 -7.753 1.00 0.00 C ATOM 211 CD GLN A 33 10.928 1.532 -6.582 1.00 0.00 C ATOM 212 OE1 GLN A 33 10.130 1.828 -5.714 1.00 0.00 O ATOM 213 NE2 GLN A 33 12.152 1.977 -6.521 1.00 0.00 N ATOM 0 H GLN A 33 10.190 -0.808 -9.472 1.00 0.00 H new ATOM 0 HA GLN A 33 7.816 0.779 -8.891 1.00 0.00 H new ATOM 0 HB2 GLN A 33 10.618 1.763 -9.595 1.00 0.00 H new ATOM 0 HB3 GLN A 33 9.505 2.434 -8.419 1.00 0.00 H new ATOM 0 HG2 GLN A 33 9.803 -0.115 -7.413 1.00 0.00 H new ATOM 0 HG3 GLN A 33 11.376 0.114 -8.150 1.00 0.00 H new ATOM 0 HE21 GLN A 33 12.822 1.729 -7.249 1.00 0.00 H new ATOM 0 HE22 GLN A 33 12.440 2.573 -5.745 1.00 0.00 H new ATOM 222 N GLU A 34 9.328 1.703 -11.646 1.00 0.00 N ATOM 223 CA GLU A 34 8.991 2.301 -12.958 1.00 0.00 C ATOM 224 C GLU A 34 7.929 1.467 -13.653 1.00 0.00 C ATOM 225 O GLU A 34 7.015 1.990 -14.243 1.00 0.00 O ATOM 226 CB GLU A 34 10.287 2.302 -13.753 1.00 0.00 C ATOM 227 CG GLU A 34 10.314 3.557 -14.609 1.00 0.00 C ATOM 228 CD GLU A 34 11.447 3.462 -15.632 1.00 0.00 C ATOM 229 OE1 GLU A 34 12.503 2.969 -15.272 1.00 0.00 O ATOM 230 OE2 GLU A 34 11.240 3.884 -16.757 1.00 0.00 O ATOM 0 H GLU A 34 10.324 1.611 -11.444 1.00 0.00 H new ATOM 0 HA GLU A 34 8.588 3.309 -12.858 1.00 0.00 H new ATOM 0 HB2 GLU A 34 11.145 2.281 -13.082 1.00 0.00 H new ATOM 0 HB3 GLU A 34 10.350 1.412 -14.380 1.00 0.00 H new ATOM 0 HG2 GLU A 34 9.359 3.680 -15.120 1.00 0.00 H new ATOM 0 HG3 GLU A 34 10.453 4.435 -13.979 1.00 0.00 H new ATOM 237 N GLY A 35 8.024 0.177 -13.577 1.00 0.00 N ATOM 238 CA GLY A 35 6.984 -0.660 -14.224 1.00 0.00 C ATOM 239 C GLY A 35 5.639 -0.241 -13.644 1.00 0.00 C ATOM 240 O GLY A 35 4.625 -0.236 -14.316 1.00 0.00 O ATOM 0 H GLY A 35 8.768 -0.333 -13.100 1.00 0.00 H new ATOM 0 HA2 GLY A 35 6.996 -0.521 -15.305 1.00 0.00 H new ATOM 0 HA3 GLY A 35 7.171 -1.717 -14.037 1.00 0.00 H new ATOM 244 N LEU A 36 5.623 0.155 -12.403 1.00 0.00 N ATOM 245 CA LEU A 36 4.363 0.609 -11.806 1.00 0.00 C ATOM 246 C LEU A 36 4.131 2.053 -12.268 1.00 0.00 C ATOM 247 O LEU A 36 3.028 2.449 -12.583 1.00 0.00 O ATOM 248 CB LEU A 36 4.610 0.488 -10.297 1.00 0.00 C ATOM 249 CG LEU A 36 4.121 1.732 -9.571 1.00 0.00 C ATOM 250 CD1 LEU A 36 2.648 1.959 -9.907 1.00 0.00 C ATOM 251 CD2 LEU A 36 4.290 1.523 -8.069 1.00 0.00 C ATOM 0 H LEU A 36 6.434 0.180 -11.785 1.00 0.00 H new ATOM 0 HA LEU A 36 3.475 0.044 -12.088 1.00 0.00 H new ATOM 0 HB2 LEU A 36 4.096 -0.391 -9.909 1.00 0.00 H new ATOM 0 HB3 LEU A 36 5.674 0.345 -10.108 1.00 0.00 H new ATOM 0 HG LEU A 36 4.696 2.604 -9.882 1.00 0.00 H new ATOM 0 HD11 LEU A 36 2.290 2.849 -9.390 1.00 0.00 H new ATOM 0 HD12 LEU A 36 2.537 2.095 -10.983 1.00 0.00 H new ATOM 0 HD13 LEU A 36 2.065 1.095 -9.588 1.00 0.00 H new ATOM 0 HD21 LEU A 36 3.943 2.409 -7.537 1.00 0.00 H new ATOM 0 HD22 LEU A 36 3.706 0.658 -7.754 1.00 0.00 H new ATOM 0 HD23 LEU A 36 5.342 1.353 -7.841 1.00 0.00 H new ATOM 263 N ARG A 37 5.184 2.829 -12.336 1.00 0.00 N ATOM 264 CA ARG A 37 5.050 4.228 -12.805 1.00 0.00 C ATOM 265 C ARG A 37 4.544 4.217 -14.228 1.00 0.00 C ATOM 266 O ARG A 37 3.931 5.148 -14.708 1.00 0.00 O ATOM 267 CB ARG A 37 6.463 4.795 -12.750 1.00 0.00 C ATOM 268 CG ARG A 37 7.015 4.601 -11.346 1.00 0.00 C ATOM 269 CD ARG A 37 6.829 5.897 -10.562 1.00 0.00 C ATOM 270 NE ARG A 37 8.203 6.302 -10.152 1.00 0.00 N ATOM 271 CZ ARG A 37 8.991 6.897 -11.008 1.00 0.00 C ATOM 272 NH1 ARG A 37 8.845 8.170 -11.253 1.00 0.00 N ATOM 273 NH2 ARG A 37 9.926 6.219 -11.615 1.00 0.00 N ATOM 0 H ARG A 37 6.131 2.546 -12.084 1.00 0.00 H new ATOM 0 HA ARG A 37 4.356 4.817 -12.206 1.00 0.00 H new ATOM 0 HB2 ARG A 37 7.100 4.293 -13.478 1.00 0.00 H new ATOM 0 HB3 ARG A 37 6.455 5.854 -13.009 1.00 0.00 H new ATOM 0 HG2 ARG A 37 6.499 3.781 -10.847 1.00 0.00 H new ATOM 0 HG3 ARG A 37 8.071 4.334 -11.389 1.00 0.00 H new ATOM 0 HD2 ARG A 37 6.358 6.665 -11.176 1.00 0.00 H new ATOM 0 HD3 ARG A 37 6.187 5.744 -9.694 1.00 0.00 H new ATOM 0 HE ARG A 37 8.528 6.115 -9.204 1.00 0.00 H new ATOM 0 HH11 ARG A 37 8.116 8.701 -10.776 1.00 0.00 H new ATOM 0 HH12 ARG A 37 9.460 8.635 -11.921 1.00 0.00 H new ATOM 0 HH21 ARG A 37 10.042 5.224 -11.421 1.00 0.00 H new ATOM 0 HH22 ARG A 37 10.541 6.684 -12.283 1.00 0.00 H new ATOM 287 N GLU A 38 4.810 3.150 -14.893 1.00 0.00 N ATOM 288 CA GLU A 38 4.368 3.001 -16.287 1.00 0.00 C ATOM 289 C GLU A 38 2.968 2.389 -16.294 1.00 0.00 C ATOM 290 O GLU A 38 2.247 2.466 -17.269 1.00 0.00 O ATOM 291 CB GLU A 38 5.426 2.089 -16.943 1.00 0.00 C ATOM 292 CG GLU A 38 4.956 0.632 -16.976 1.00 0.00 C ATOM 293 CD GLU A 38 4.308 0.333 -18.329 1.00 0.00 C ATOM 294 OE1 GLU A 38 4.823 0.807 -19.328 1.00 0.00 O ATOM 295 OE2 GLU A 38 3.308 -0.366 -18.342 1.00 0.00 O ATOM 0 H GLU A 38 5.328 2.354 -14.521 1.00 0.00 H new ATOM 0 HA GLU A 38 4.294 3.941 -16.834 1.00 0.00 H new ATOM 0 HB2 GLU A 38 5.627 2.432 -17.958 1.00 0.00 H new ATOM 0 HB3 GLU A 38 6.363 2.159 -16.391 1.00 0.00 H new ATOM 0 HG2 GLU A 38 5.800 -0.037 -16.810 1.00 0.00 H new ATOM 0 HG3 GLU A 38 4.243 0.451 -16.172 1.00 0.00 H new ATOM 302 N TYR A 39 2.576 1.777 -15.202 1.00 0.00 N ATOM 303 CA TYR A 39 1.225 1.166 -15.148 1.00 0.00 C ATOM 304 C TYR A 39 0.171 2.221 -14.799 1.00 0.00 C ATOM 305 O TYR A 39 -0.980 2.110 -15.173 1.00 0.00 O ATOM 306 CB TYR A 39 1.289 0.104 -14.053 1.00 0.00 C ATOM 307 CG TYR A 39 -0.045 -0.600 -13.984 1.00 0.00 C ATOM 308 CD1 TYR A 39 -1.135 0.025 -13.365 1.00 0.00 C ATOM 309 CD2 TYR A 39 -0.198 -1.870 -14.554 1.00 0.00 C ATOM 310 CE1 TYR A 39 -2.378 -0.621 -13.313 1.00 0.00 C ATOM 311 CE2 TYR A 39 -1.441 -2.514 -14.505 1.00 0.00 C ATOM 312 CZ TYR A 39 -2.530 -1.891 -13.884 1.00 0.00 C ATOM 313 OH TYR A 39 -3.755 -2.528 -13.835 1.00 0.00 O ATOM 0 H TYR A 39 3.135 1.678 -14.354 1.00 0.00 H new ATOM 0 HA TYR A 39 0.945 0.737 -16.110 1.00 0.00 H new ATOM 0 HB2 TYR A 39 2.083 -0.611 -14.266 1.00 0.00 H new ATOM 0 HB3 TYR A 39 1.524 0.564 -13.093 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -1.018 1.005 -12.927 1.00 0.00 H new ATOM 0 HD2 TYR A 39 0.642 -2.353 -15.031 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -3.218 -0.140 -12.833 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -1.559 -3.492 -14.947 1.00 0.00 H new ATOM 0 HH TYR A 39 -3.790 -3.223 -14.525 1.00 0.00 H new ATOM 323 N PHE A 40 0.554 3.243 -14.086 1.00 0.00 N ATOM 324 CA PHE A 40 -0.423 4.306 -13.714 1.00 0.00 C ATOM 325 C PHE A 40 -0.003 5.629 -14.352 1.00 0.00 C ATOM 326 O PHE A 40 -0.803 6.523 -14.547 1.00 0.00 O ATOM 327 CB PHE A 40 -0.351 4.403 -12.187 1.00 0.00 C ATOM 328 CG PHE A 40 -1.158 3.288 -11.561 1.00 0.00 C ATOM 329 CD1 PHE A 40 -2.559 3.339 -11.570 1.00 0.00 C ATOM 330 CD2 PHE A 40 -0.504 2.197 -10.972 1.00 0.00 C ATOM 331 CE1 PHE A 40 -3.301 2.306 -10.992 1.00 0.00 C ATOM 332 CE2 PHE A 40 -1.249 1.162 -10.392 1.00 0.00 C ATOM 333 CZ PHE A 40 -2.647 1.217 -10.401 1.00 0.00 C ATOM 0 H PHE A 40 1.504 3.389 -13.744 1.00 0.00 H new ATOM 0 HA PHE A 40 -1.434 4.082 -14.055 1.00 0.00 H new ATOM 0 HB2 PHE A 40 0.687 4.341 -11.859 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -0.733 5.369 -11.857 1.00 0.00 H new ATOM 0 HD1 PHE A 40 -3.065 4.178 -12.024 1.00 0.00 H new ATOM 0 HD2 PHE A 40 0.575 2.154 -10.965 1.00 0.00 H new ATOM 0 HE1 PHE A 40 -4.380 2.347 -11.001 1.00 0.00 H new ATOM 0 HE2 PHE A 40 -0.744 0.322 -9.938 1.00 0.00 H new ATOM 0 HZ PHE A 40 -3.222 0.420 -9.953 1.00 0.00 H new ATOM 343 N GLY A 41 1.253 5.755 -14.681 1.00 0.00 N ATOM 344 CA GLY A 41 1.740 7.012 -15.313 1.00 0.00 C ATOM 345 C GLY A 41 1.225 7.089 -16.747 1.00 0.00 C ATOM 346 O GLY A 41 1.285 8.120 -17.387 1.00 0.00 O ATOM 0 H GLY A 41 1.965 5.039 -14.539 1.00 0.00 H new ATOM 0 HA2 GLY A 41 1.396 7.876 -14.744 1.00 0.00 H new ATOM 0 HA3 GLY A 41 2.830 7.038 -15.304 1.00 0.00 H new ATOM 350 N GLN A 42 0.717 6.002 -17.256 1.00 0.00 N ATOM 351 CA GLN A 42 0.197 6.009 -18.646 1.00 0.00 C ATOM 352 C GLN A 42 -1.032 6.913 -18.732 1.00 0.00 C ATOM 353 O GLN A 42 -1.241 7.607 -19.707 1.00 0.00 O ATOM 354 CB GLN A 42 -0.179 4.559 -18.947 1.00 0.00 C ATOM 355 CG GLN A 42 -0.725 4.465 -20.374 1.00 0.00 C ATOM 356 CD GLN A 42 -0.354 3.110 -20.979 1.00 0.00 C ATOM 357 OE1 GLN A 42 -0.544 2.083 -20.359 1.00 0.00 O ATOM 358 NE2 GLN A 42 0.171 3.066 -22.172 1.00 0.00 N ATOM 0 H GLN A 42 0.641 5.110 -16.767 1.00 0.00 H new ATOM 0 HA GLN A 42 0.928 6.387 -19.360 1.00 0.00 H new ATOM 0 HB2 GLN A 42 0.693 3.914 -18.835 1.00 0.00 H new ATOM 0 HB3 GLN A 42 -0.927 4.210 -18.235 1.00 0.00 H new ATOM 0 HG2 GLN A 42 -1.808 4.587 -20.368 1.00 0.00 H new ATOM 0 HG3 GLN A 42 -0.316 5.271 -20.984 1.00 0.00 H new ATOM 0 HE21 GLN A 42 0.330 3.929 -22.691 1.00 0.00 H new ATOM 0 HE22 GLN A 42 0.423 2.168 -22.586 1.00 0.00 H new ATOM 367 N PHE A 43 -1.842 6.912 -17.710 1.00 0.00 N ATOM 368 CA PHE A 43 -3.056 7.774 -17.718 1.00 0.00 C ATOM 369 C PHE A 43 -3.072 8.659 -16.471 1.00 0.00 C ATOM 370 O PHE A 43 -4.040 9.340 -16.194 1.00 0.00 O ATOM 371 CB PHE A 43 -4.238 6.804 -17.707 1.00 0.00 C ATOM 372 CG PHE A 43 -4.067 5.803 -16.590 1.00 0.00 C ATOM 373 CD1 PHE A 43 -4.224 6.204 -15.256 1.00 0.00 C ATOM 374 CD2 PHE A 43 -3.756 4.470 -16.887 1.00 0.00 C ATOM 375 CE1 PHE A 43 -4.070 5.271 -14.223 1.00 0.00 C ATOM 376 CE2 PHE A 43 -3.604 3.538 -15.854 1.00 0.00 C ATOM 377 CZ PHE A 43 -3.761 3.938 -14.521 1.00 0.00 C ATOM 0 H PHE A 43 -1.715 6.350 -16.868 1.00 0.00 H new ATOM 0 HA PHE A 43 -3.089 8.437 -18.583 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -5.170 7.354 -17.576 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -4.305 6.287 -18.664 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -4.463 7.231 -15.025 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -3.633 4.161 -17.915 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -4.190 5.580 -13.195 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -3.366 2.510 -16.085 1.00 0.00 H new ATOM 0 HZ PHE A 43 -3.644 3.219 -13.724 1.00 0.00 H new ATOM 387 N GLY A 44 -2.008 8.653 -15.714 1.00 0.00 N ATOM 388 CA GLY A 44 -1.969 9.495 -14.484 1.00 0.00 C ATOM 389 C GLY A 44 -0.520 9.853 -14.149 1.00 0.00 C ATOM 390 O GLY A 44 0.193 9.075 -13.549 1.00 0.00 O ATOM 0 H GLY A 44 -1.167 8.104 -15.893 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -2.552 10.403 -14.635 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -2.423 8.959 -13.651 1.00 0.00 H new ATOM 394 N GLU A 45 -0.084 11.024 -14.531 1.00 0.00 N ATOM 395 CA GLU A 45 1.319 11.437 -14.234 1.00 0.00 C ATOM 396 C GLU A 45 1.720 10.980 -12.829 1.00 0.00 C ATOM 397 O GLU A 45 1.063 11.286 -11.854 1.00 0.00 O ATOM 398 CB GLU A 45 1.309 12.963 -14.317 1.00 0.00 C ATOM 399 CG GLU A 45 0.308 13.522 -13.303 1.00 0.00 C ATOM 400 CD GLU A 45 -0.037 14.966 -13.668 1.00 0.00 C ATOM 401 OE1 GLU A 45 -0.535 15.177 -14.761 1.00 0.00 O ATOM 402 OE2 GLU A 45 0.204 15.838 -12.849 1.00 0.00 O ATOM 0 H GLU A 45 -0.640 11.714 -15.037 1.00 0.00 H new ATOM 0 HA GLU A 45 2.034 10.995 -14.928 1.00 0.00 H new ATOM 0 HB2 GLU A 45 2.306 13.355 -14.115 1.00 0.00 H new ATOM 0 HB3 GLU A 45 1.039 13.281 -15.324 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -0.596 12.912 -13.294 1.00 0.00 H new ATOM 0 HG3 GLU A 45 0.730 13.481 -12.299 1.00 0.00 H new ATOM 409 N VAL A 46 2.789 10.242 -12.719 1.00 0.00 N ATOM 410 CA VAL A 46 3.226 9.758 -11.377 1.00 0.00 C ATOM 411 C VAL A 46 4.334 10.653 -10.821 1.00 0.00 C ATOM 412 O VAL A 46 5.347 10.874 -11.454 1.00 0.00 O ATOM 413 CB VAL A 46 3.752 8.341 -11.615 1.00 0.00 C ATOM 414 CG1 VAL A 46 3.827 7.594 -10.282 1.00 0.00 C ATOM 415 CG2 VAL A 46 2.807 7.595 -12.560 1.00 0.00 C ATOM 0 H VAL A 46 3.379 9.952 -13.499 1.00 0.00 H new ATOM 0 HA VAL A 46 2.412 9.775 -10.652 1.00 0.00 H new ATOM 0 HB VAL A 46 4.745 8.395 -12.061 1.00 0.00 H new ATOM 0 HG11 VAL A 46 4.202 6.584 -10.451 1.00 0.00 H new ATOM 0 HG12 VAL A 46 4.500 8.122 -9.606 1.00 0.00 H new ATOM 0 HG13 VAL A 46 2.833 7.542 -9.837 1.00 0.00 H new ATOM 0 HG21 VAL A 46 3.183 6.586 -12.729 1.00 0.00 H new ATOM 0 HG22 VAL A 46 1.814 7.542 -12.114 1.00 0.00 H new ATOM 0 HG23 VAL A 46 2.750 8.125 -13.511 1.00 0.00 H new ATOM 425 N LYS A 47 4.150 11.163 -9.633 1.00 0.00 N ATOM 426 CA LYS A 47 5.195 12.034 -9.027 1.00 0.00 C ATOM 427 C LYS A 47 6.191 11.172 -8.252 1.00 0.00 C ATOM 428 O LYS A 47 7.345 11.521 -8.097 1.00 0.00 O ATOM 429 CB LYS A 47 4.436 12.963 -8.080 1.00 0.00 C ATOM 430 CG LYS A 47 4.299 14.347 -8.719 1.00 0.00 C ATOM 431 CD LYS A 47 5.685 14.971 -8.890 1.00 0.00 C ATOM 432 CE LYS A 47 5.650 16.428 -8.420 1.00 0.00 C ATOM 433 NZ LYS A 47 5.011 17.178 -9.539 1.00 0.00 N ATOM 0 H LYS A 47 3.321 11.014 -9.057 1.00 0.00 H new ATOM 0 HA LYS A 47 5.761 12.594 -9.772 1.00 0.00 H new ATOM 0 HB2 LYS A 47 3.450 12.552 -7.864 1.00 0.00 H new ATOM 0 HB3 LYS A 47 4.964 13.041 -7.130 1.00 0.00 H new ATOM 0 HG2 LYS A 47 3.804 14.265 -9.687 1.00 0.00 H new ATOM 0 HG3 LYS A 47 3.675 14.987 -8.095 1.00 0.00 H new ATOM 0 HD2 LYS A 47 6.422 14.410 -8.315 1.00 0.00 H new ATOM 0 HD3 LYS A 47 5.991 14.922 -9.935 1.00 0.00 H new ATOM 0 HE2 LYS A 47 5.078 16.532 -7.498 1.00 0.00 H new ATOM 0 HE3 LYS A 47 6.654 16.802 -8.217 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 5.670 17.900 -9.894 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 4.773 16.519 -10.307 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 4.144 17.639 -9.197 1.00 0.00 H new ATOM 447 N GLU A 48 5.749 10.043 -7.766 1.00 0.00 N ATOM 448 CA GLU A 48 6.661 9.143 -7.001 1.00 0.00 C ATOM 449 C GLU A 48 5.902 7.897 -6.536 1.00 0.00 C ATOM 450 O GLU A 48 4.724 7.951 -6.253 1.00 0.00 O ATOM 451 CB GLU A 48 7.119 9.967 -5.797 1.00 0.00 C ATOM 452 CG GLU A 48 5.903 10.361 -4.956 1.00 0.00 C ATOM 453 CD GLU A 48 6.363 10.755 -3.552 1.00 0.00 C ATOM 454 OE1 GLU A 48 7.460 11.274 -3.433 1.00 0.00 O ATOM 455 OE2 GLU A 48 5.609 10.532 -2.619 1.00 0.00 O ATOM 0 H GLU A 48 4.792 9.704 -7.866 1.00 0.00 H new ATOM 0 HA GLU A 48 7.502 8.801 -7.604 1.00 0.00 H new ATOM 0 HB2 GLU A 48 7.820 9.390 -5.194 1.00 0.00 H new ATOM 0 HB3 GLU A 48 7.647 10.860 -6.133 1.00 0.00 H new ATOM 0 HG2 GLU A 48 5.377 11.192 -5.425 1.00 0.00 H new ATOM 0 HG3 GLU A 48 5.200 9.529 -4.901 1.00 0.00 H new ATOM 462 N CYS A 49 6.565 6.775 -6.457 1.00 0.00 N ATOM 463 CA CYS A 49 5.870 5.530 -6.012 1.00 0.00 C ATOM 464 C CYS A 49 6.781 4.703 -5.100 1.00 0.00 C ATOM 465 O CYS A 49 7.927 5.040 -4.882 1.00 0.00 O ATOM 466 CB CYS A 49 5.574 4.762 -7.301 1.00 0.00 C ATOM 467 SG CYS A 49 7.120 4.123 -7.996 1.00 0.00 S ATOM 0 H CYS A 49 7.554 6.665 -6.680 1.00 0.00 H new ATOM 0 HA CYS A 49 4.966 5.748 -5.443 1.00 0.00 H new ATOM 0 HB2 CYS A 49 4.888 3.940 -7.097 1.00 0.00 H new ATOM 0 HB3 CYS A 49 5.083 5.416 -8.021 1.00 0.00 H new ATOM 0 HG CYS A 49 6.882 3.020 -8.642 1.00 0.00 H new ATOM 473 N LEU A 50 6.282 3.615 -4.576 1.00 0.00 N ATOM 474 CA LEU A 50 7.127 2.764 -3.691 1.00 0.00 C ATOM 475 C LEU A 50 6.730 1.289 -3.840 1.00 0.00 C ATOM 476 O LEU A 50 5.591 0.921 -3.678 1.00 0.00 O ATOM 477 CB LEU A 50 6.889 3.306 -2.269 1.00 0.00 C ATOM 478 CG LEU A 50 6.127 2.301 -1.392 1.00 0.00 C ATOM 479 CD1 LEU A 50 7.037 1.122 -1.049 1.00 0.00 C ATOM 480 CD2 LEU A 50 5.688 3.002 -0.105 1.00 0.00 C ATOM 0 H LEU A 50 5.330 3.280 -4.722 1.00 0.00 H new ATOM 0 HA LEU A 50 8.187 2.805 -3.942 1.00 0.00 H new ATOM 0 HB2 LEU A 50 7.847 3.539 -1.805 1.00 0.00 H new ATOM 0 HB3 LEU A 50 6.327 4.238 -2.325 1.00 0.00 H new ATOM 0 HG LEU A 50 5.254 1.931 -1.929 1.00 0.00 H new ATOM 0 HD11 LEU A 50 6.493 0.411 -0.427 1.00 0.00 H new ATOM 0 HD12 LEU A 50 7.357 0.630 -1.968 1.00 0.00 H new ATOM 0 HD13 LEU A 50 7.912 1.483 -0.508 1.00 0.00 H new ATOM 0 HD21 LEU A 50 5.146 2.298 0.526 1.00 0.00 H new ATOM 0 HD22 LEU A 50 6.566 3.366 0.429 1.00 0.00 H new ATOM 0 HD23 LEU A 50 5.039 3.842 -0.352 1.00 0.00 H new ATOM 492 N VAL A 51 7.662 0.442 -4.160 1.00 0.00 N ATOM 493 CA VAL A 51 7.317 -1.000 -4.326 1.00 0.00 C ATOM 494 C VAL A 51 8.037 -1.856 -3.284 1.00 0.00 C ATOM 495 O VAL A 51 9.229 -1.738 -3.080 1.00 0.00 O ATOM 496 CB VAL A 51 7.780 -1.364 -5.734 1.00 0.00 C ATOM 497 CG1 VAL A 51 7.622 -2.870 -5.951 1.00 0.00 C ATOM 498 CG2 VAL A 51 6.924 -0.614 -6.755 1.00 0.00 C ATOM 0 H VAL A 51 8.642 0.679 -4.314 1.00 0.00 H new ATOM 0 HA VAL A 51 6.250 -1.178 -4.188 1.00 0.00 H new ATOM 0 HB VAL A 51 8.827 -1.087 -5.856 1.00 0.00 H new ATOM 0 HG11 VAL A 51 7.953 -3.129 -6.957 1.00 0.00 H new ATOM 0 HG12 VAL A 51 8.226 -3.408 -5.220 1.00 0.00 H new ATOM 0 HG13 VAL A 51 6.575 -3.147 -5.831 1.00 0.00 H new ATOM 0 HG21 VAL A 51 7.251 -0.871 -7.763 1.00 0.00 H new ATOM 0 HG22 VAL A 51 5.878 -0.895 -6.630 1.00 0.00 H new ATOM 0 HG23 VAL A 51 7.032 0.460 -6.601 1.00 0.00 H new ATOM 508 N MET A 52 7.315 -2.721 -2.627 1.00 0.00 N ATOM 509 CA MET A 52 7.943 -3.594 -1.600 1.00 0.00 C ATOM 510 C MET A 52 7.373 -5.014 -1.716 1.00 0.00 C ATOM 511 O MET A 52 6.236 -5.209 -2.105 1.00 0.00 O ATOM 512 CB MET A 52 7.580 -2.937 -0.258 1.00 0.00 C ATOM 513 CG MET A 52 7.202 -3.996 0.782 1.00 0.00 C ATOM 514 SD MET A 52 7.230 -3.261 2.435 1.00 0.00 S ATOM 515 CE MET A 52 8.938 -2.665 2.386 1.00 0.00 C ATOM 0 H MET A 52 6.313 -2.860 -2.759 1.00 0.00 H new ATOM 0 HA MET A 52 9.023 -3.687 -1.712 1.00 0.00 H new ATOM 0 HB2 MET A 52 8.424 -2.350 0.105 1.00 0.00 H new ATOM 0 HB3 MET A 52 6.748 -2.247 -0.399 1.00 0.00 H new ATOM 0 HG2 MET A 52 6.210 -4.394 0.567 1.00 0.00 H new ATOM 0 HG3 MET A 52 7.899 -4.833 0.733 1.00 0.00 H new ATOM 0 HE1 MET A 52 9.364 -2.698 3.389 1.00 0.00 H new ATOM 0 HE2 MET A 52 9.526 -3.299 1.722 1.00 0.00 H new ATOM 0 HE3 MET A 52 8.955 -1.639 2.018 1.00 0.00 H new ATOM 689 N GLY A 62 3.500 -7.109 -0.215 1.00 0.00 N ATOM 690 CA GLY A 62 3.598 -7.121 -1.704 1.00 0.00 C ATOM 691 C GLY A 62 2.654 -6.067 -2.288 1.00 0.00 C ATOM 692 O GLY A 62 1.553 -6.370 -2.708 1.00 0.00 O ATOM 0 HA2 GLY A 62 4.623 -6.917 -2.013 1.00 0.00 H new ATOM 0 HA3 GLY A 62 3.340 -8.108 -2.088 1.00 0.00 H new ATOM 696 N PHE A 63 3.072 -4.831 -2.319 1.00 0.00 N ATOM 697 CA PHE A 63 2.189 -3.768 -2.879 1.00 0.00 C ATOM 698 C PHE A 63 3.018 -2.698 -3.592 1.00 0.00 C ATOM 699 O PHE A 63 4.211 -2.839 -3.776 1.00 0.00 O ATOM 700 CB PHE A 63 1.471 -3.166 -1.671 1.00 0.00 C ATOM 701 CG PHE A 63 2.476 -2.820 -0.598 1.00 0.00 C ATOM 702 CD1 PHE A 63 3.312 -1.710 -0.760 1.00 0.00 C ATOM 703 CD2 PHE A 63 2.569 -3.604 0.558 1.00 0.00 C ATOM 704 CE1 PHE A 63 4.243 -1.384 0.235 1.00 0.00 C ATOM 705 CE2 PHE A 63 3.499 -3.278 1.553 1.00 0.00 C ATOM 706 CZ PHE A 63 4.337 -2.168 1.391 1.00 0.00 C ATOM 0 H PHE A 63 3.981 -4.512 -1.983 1.00 0.00 H new ATOM 0 HA PHE A 63 1.491 -4.168 -3.614 1.00 0.00 H new ATOM 0 HB2 PHE A 63 0.923 -2.273 -1.970 1.00 0.00 H new ATOM 0 HB3 PHE A 63 0.739 -3.874 -1.282 1.00 0.00 H new ATOM 0 HD1 PHE A 63 3.240 -1.105 -1.652 1.00 0.00 H new ATOM 0 HD2 PHE A 63 1.923 -4.461 0.683 1.00 0.00 H new ATOM 0 HE1 PHE A 63 4.889 -0.527 0.110 1.00 0.00 H new ATOM 0 HE2 PHE A 63 3.570 -3.883 2.445 1.00 0.00 H new ATOM 0 HZ PHE A 63 5.055 -1.917 2.157 1.00 0.00 H new ATOM 716 N GLY A 64 2.390 -1.629 -3.998 1.00 0.00 N ATOM 717 CA GLY A 64 3.134 -0.547 -4.702 1.00 0.00 C ATOM 718 C GLY A 64 2.417 0.789 -4.496 1.00 0.00 C ATOM 719 O GLY A 64 1.315 0.990 -4.960 1.00 0.00 O ATOM 0 H GLY A 64 1.392 -1.458 -3.872 1.00 0.00 H new ATOM 0 HA2 GLY A 64 4.154 -0.486 -4.321 1.00 0.00 H new ATOM 0 HA3 GLY A 64 3.204 -0.773 -5.766 1.00 0.00 H new ATOM 723 N PHE A 65 3.037 1.703 -3.806 1.00 0.00 N ATOM 724 CA PHE A 65 2.399 3.027 -3.568 1.00 0.00 C ATOM 725 C PHE A 65 2.635 3.939 -4.764 1.00 0.00 C ATOM 726 O PHE A 65 3.634 3.842 -5.444 1.00 0.00 O ATOM 727 CB PHE A 65 3.102 3.576 -2.332 1.00 0.00 C ATOM 728 CG PHE A 65 2.416 3.053 -1.094 1.00 0.00 C ATOM 729 CD1 PHE A 65 1.194 3.599 -0.679 1.00 0.00 C ATOM 730 CD2 PHE A 65 3.005 2.019 -0.357 1.00 0.00 C ATOM 731 CE1 PHE A 65 0.567 3.111 0.471 1.00 0.00 C ATOM 732 CE2 PHE A 65 2.379 1.533 0.792 1.00 0.00 C ATOM 733 CZ PHE A 65 1.162 2.078 1.206 1.00 0.00 C ATOM 0 H PHE A 65 3.963 1.590 -3.394 1.00 0.00 H new ATOM 0 HA PHE A 65 1.320 2.955 -3.429 1.00 0.00 H new ATOM 0 HB2 PHE A 65 4.151 3.278 -2.334 1.00 0.00 H new ATOM 0 HB3 PHE A 65 3.080 4.666 -2.341 1.00 0.00 H new ATOM 0 HD1 PHE A 65 0.737 4.396 -1.247 1.00 0.00 H new ATOM 0 HD2 PHE A 65 3.946 1.596 -0.678 1.00 0.00 H new ATOM 0 HE1 PHE A 65 -0.375 3.530 0.792 1.00 0.00 H new ATOM 0 HE2 PHE A 65 2.836 0.736 1.360 1.00 0.00 H new ATOM 0 HZ PHE A 65 0.678 1.702 2.095 1.00 0.00 H new ATOM 743 N VAL A 66 1.716 4.818 -5.035 1.00 0.00 N ATOM 744 CA VAL A 66 1.883 5.724 -6.202 1.00 0.00 C ATOM 745 C VAL A 66 1.215 7.073 -5.919 1.00 0.00 C ATOM 746 O VAL A 66 0.018 7.161 -5.742 1.00 0.00 O ATOM 747 CB VAL A 66 1.189 4.993 -7.354 1.00 0.00 C ATOM 748 CG1 VAL A 66 1.626 5.604 -8.687 1.00 0.00 C ATOM 749 CG2 VAL A 66 1.574 3.506 -7.320 1.00 0.00 C ATOM 0 H VAL A 66 0.857 4.949 -4.500 1.00 0.00 H new ATOM 0 HA VAL A 66 2.927 5.939 -6.428 1.00 0.00 H new ATOM 0 HB VAL A 66 0.109 5.092 -7.249 1.00 0.00 H new ATOM 0 HG11 VAL A 66 1.131 5.082 -9.506 1.00 0.00 H new ATOM 0 HG12 VAL A 66 1.353 6.659 -8.711 1.00 0.00 H new ATOM 0 HG13 VAL A 66 2.706 5.507 -8.795 1.00 0.00 H new ATOM 0 HG21 VAL A 66 1.081 2.984 -8.140 1.00 0.00 H new ATOM 0 HG22 VAL A 66 2.654 3.407 -7.425 1.00 0.00 H new ATOM 0 HG23 VAL A 66 1.260 3.071 -6.371 1.00 0.00 H new ATOM 759 N THR A 67 1.984 8.124 -5.867 1.00 0.00 N ATOM 760 CA THR A 67 1.395 9.464 -5.588 1.00 0.00 C ATOM 761 C THR A 67 1.086 10.197 -6.896 1.00 0.00 C ATOM 762 O THR A 67 1.212 11.401 -6.984 1.00 0.00 O ATOM 763 CB THR A 67 2.473 10.210 -4.800 1.00 0.00 C ATOM 764 OG1 THR A 67 2.956 9.377 -3.755 1.00 0.00 O ATOM 765 CG2 THR A 67 1.880 11.489 -4.205 1.00 0.00 C ATOM 0 H THR A 67 2.995 8.114 -6.005 1.00 0.00 H new ATOM 0 HA THR A 67 0.457 9.394 -5.038 1.00 0.00 H new ATOM 0 HB THR A 67 3.296 10.470 -5.466 1.00 0.00 H new ATOM 0 HG1 THR A 67 3.739 9.795 -3.339 1.00 0.00 H new ATOM 0 HG21 THR A 67 2.649 12.020 -3.644 1.00 0.00 H new ATOM 0 HG22 THR A 67 1.512 12.127 -5.008 1.00 0.00 H new ATOM 0 HG23 THR A 67 1.056 11.232 -3.539 1.00 0.00 H new ATOM 773 N PHE A 68 0.682 9.487 -7.917 1.00 0.00 N ATOM 774 CA PHE A 68 0.370 10.170 -9.205 1.00 0.00 C ATOM 775 C PHE A 68 -0.897 11.019 -9.042 1.00 0.00 C ATOM 776 O PHE A 68 -1.875 10.584 -8.469 1.00 0.00 O ATOM 777 CB PHE A 68 0.190 9.034 -10.238 1.00 0.00 C ATOM 778 CG PHE A 68 -1.274 8.747 -10.520 1.00 0.00 C ATOM 779 CD1 PHE A 68 -2.063 9.701 -11.176 1.00 0.00 C ATOM 780 CD2 PHE A 68 -1.834 7.519 -10.144 1.00 0.00 C ATOM 781 CE1 PHE A 68 -3.408 9.432 -11.449 1.00 0.00 C ATOM 782 CE2 PHE A 68 -3.180 7.247 -10.422 1.00 0.00 C ATOM 783 CZ PHE A 68 -3.967 8.206 -11.074 1.00 0.00 C ATOM 0 H PHE A 68 0.556 8.475 -7.915 1.00 0.00 H new ATOM 0 HA PHE A 68 1.155 10.854 -9.528 1.00 0.00 H new ATOM 0 HB2 PHE A 68 0.691 9.306 -11.167 1.00 0.00 H new ATOM 0 HB3 PHE A 68 0.672 8.129 -9.869 1.00 0.00 H new ATOM 0 HD1 PHE A 68 -1.632 10.646 -11.471 1.00 0.00 H new ATOM 0 HD2 PHE A 68 -1.228 6.781 -9.639 1.00 0.00 H new ATOM 0 HE1 PHE A 68 -4.015 10.171 -11.950 1.00 0.00 H new ATOM 0 HE2 PHE A 68 -3.611 6.299 -10.134 1.00 0.00 H new ATOM 0 HZ PHE A 68 -5.005 7.998 -11.287 1.00 0.00 H new ATOM 839 N ALA A 72 -8.396 13.047 -14.686 1.00 0.00 N ATOM 840 CA ALA A 72 -9.182 11.825 -15.014 1.00 0.00 C ATOM 841 C ALA A 72 -8.318 10.579 -14.796 1.00 0.00 C ATOM 842 O ALA A 72 -8.760 9.463 -14.986 1.00 0.00 O ATOM 843 CB ALA A 72 -9.551 11.972 -16.490 1.00 0.00 C ATOM 0 HA ALA A 72 -10.067 11.718 -14.386 1.00 0.00 H new ATOM 0 HB1 ALA A 72 -10.133 11.107 -16.807 1.00 0.00 H new ATOM 0 HB2 ALA A 72 -10.141 12.878 -16.629 1.00 0.00 H new ATOM 0 HB3 ALA A 72 -8.642 12.036 -17.088 1.00 0.00 H new ATOM 849 N GLY A 73 -7.088 10.764 -14.395 1.00 0.00 N ATOM 850 CA GLY A 73 -6.193 9.598 -14.161 1.00 0.00 C ATOM 851 C GLY A 73 -6.779 8.721 -13.056 1.00 0.00 C ATOM 852 O GLY A 73 -6.846 7.513 -13.179 1.00 0.00 O ATOM 0 H GLY A 73 -6.666 11.676 -14.220 1.00 0.00 H new ATOM 0 HA2 GLY A 73 -6.083 9.020 -15.079 1.00 0.00 H new ATOM 0 HA3 GLY A 73 -5.198 9.941 -13.879 1.00 0.00 H new ATOM 856 N VAL A 74 -7.209 9.316 -11.976 1.00 0.00 N ATOM 857 CA VAL A 74 -7.794 8.508 -10.870 1.00 0.00 C ATOM 858 C VAL A 74 -8.854 7.562 -11.435 1.00 0.00 C ATOM 859 O VAL A 74 -8.881 6.388 -11.126 1.00 0.00 O ATOM 860 CB VAL A 74 -8.412 9.531 -9.907 1.00 0.00 C ATOM 861 CG1 VAL A 74 -9.780 9.991 -10.417 1.00 0.00 C ATOM 862 CG2 VAL A 74 -8.577 8.895 -8.524 1.00 0.00 C ATOM 0 H VAL A 74 -7.180 10.322 -11.813 1.00 0.00 H new ATOM 0 HA VAL A 74 -7.056 7.888 -10.361 1.00 0.00 H new ATOM 0 HB VAL A 74 -7.750 10.395 -9.844 1.00 0.00 H new ATOM 0 HG11 VAL A 74 -10.203 10.716 -9.721 1.00 0.00 H new ATOM 0 HG12 VAL A 74 -9.666 10.453 -11.398 1.00 0.00 H new ATOM 0 HG13 VAL A 74 -10.447 9.132 -10.496 1.00 0.00 H new ATOM 0 HG21 VAL A 74 -9.016 9.621 -7.840 1.00 0.00 H new ATOM 0 HG22 VAL A 74 -9.230 8.026 -8.599 1.00 0.00 H new ATOM 0 HG23 VAL A 74 -7.602 8.585 -8.148 1.00 0.00 H new ATOM 872 N ASP A 75 -9.716 8.064 -12.275 1.00 0.00 N ATOM 873 CA ASP A 75 -10.768 7.193 -12.870 1.00 0.00 C ATOM 874 C ASP A 75 -10.112 6.053 -13.646 1.00 0.00 C ATOM 875 O ASP A 75 -10.549 4.920 -13.597 1.00 0.00 O ATOM 876 CB ASP A 75 -11.556 8.105 -13.811 1.00 0.00 C ATOM 877 CG ASP A 75 -13.019 8.150 -13.368 1.00 0.00 C ATOM 878 OD1 ASP A 75 -13.752 7.239 -13.717 1.00 0.00 O ATOM 879 OD2 ASP A 75 -13.382 9.096 -12.687 1.00 0.00 O ATOM 0 H ASP A 75 -9.738 9.039 -12.575 1.00 0.00 H new ATOM 0 HA ASP A 75 -11.413 6.741 -12.117 1.00 0.00 H new ATOM 0 HB2 ASP A 75 -11.131 9.109 -13.803 1.00 0.00 H new ATOM 0 HB3 ASP A 75 -11.486 7.738 -14.835 1.00 0.00 H new ATOM 884 N LYS A 76 -9.057 6.344 -14.353 1.00 0.00 N ATOM 885 CA LYS A 76 -8.362 5.275 -15.122 1.00 0.00 C ATOM 886 C LYS A 76 -7.827 4.221 -14.155 1.00 0.00 C ATOM 887 O LYS A 76 -7.789 3.045 -14.460 1.00 0.00 O ATOM 888 CB LYS A 76 -7.214 5.984 -15.843 1.00 0.00 C ATOM 889 CG LYS A 76 -7.611 6.254 -17.295 1.00 0.00 C ATOM 890 CD LYS A 76 -7.922 7.742 -17.471 1.00 0.00 C ATOM 891 CE LYS A 76 -9.439 7.945 -17.536 1.00 0.00 C ATOM 892 NZ LYS A 76 -9.907 7.038 -18.621 1.00 0.00 N ATOM 0 H LYS A 76 -8.646 7.274 -14.432 1.00 0.00 H new ATOM 0 HA LYS A 76 -9.020 4.765 -15.826 1.00 0.00 H new ATOM 0 HB2 LYS A 76 -6.978 6.921 -15.339 1.00 0.00 H new ATOM 0 HB3 LYS A 76 -6.315 5.369 -15.809 1.00 0.00 H new ATOM 0 HG2 LYS A 76 -6.803 5.959 -17.965 1.00 0.00 H new ATOM 0 HG3 LYS A 76 -8.482 5.655 -17.562 1.00 0.00 H new ATOM 0 HD2 LYS A 76 -7.504 8.312 -16.641 1.00 0.00 H new ATOM 0 HD3 LYS A 76 -7.455 8.116 -18.382 1.00 0.00 H new ATOM 0 HE2 LYS A 76 -9.911 7.698 -16.585 1.00 0.00 H new ATOM 0 HE3 LYS A 76 -9.689 8.983 -17.755 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 -10.655 7.509 -19.169 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 -9.110 6.808 -19.249 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 -10.283 6.163 -18.204 1.00 0.00 H new ATOM 906 N VAL A 77 -7.426 4.632 -12.983 1.00 0.00 N ATOM 907 CA VAL A 77 -6.912 3.661 -11.992 1.00 0.00 C ATOM 908 C VAL A 77 -8.028 2.680 -11.623 1.00 0.00 C ATOM 909 O VAL A 77 -7.898 1.486 -11.798 1.00 0.00 O ATOM 910 CB VAL A 77 -6.506 4.513 -10.798 1.00 0.00 C ATOM 911 CG1 VAL A 77 -5.849 3.628 -9.755 1.00 0.00 C ATOM 912 CG2 VAL A 77 -5.496 5.566 -11.250 1.00 0.00 C ATOM 0 H VAL A 77 -7.435 5.604 -12.673 1.00 0.00 H new ATOM 0 HA VAL A 77 -6.076 3.067 -12.360 1.00 0.00 H new ATOM 0 HB VAL A 77 -7.388 4.997 -10.379 1.00 0.00 H new ATOM 0 HG11 VAL A 77 -5.556 4.233 -8.897 1.00 0.00 H new ATOM 0 HG12 VAL A 77 -6.553 2.860 -9.434 1.00 0.00 H new ATOM 0 HG13 VAL A 77 -4.966 3.154 -10.184 1.00 0.00 H new ATOM 0 HG21 VAL A 77 -5.203 6.178 -10.397 1.00 0.00 H new ATOM 0 HG22 VAL A 77 -4.616 5.073 -11.662 1.00 0.00 H new ATOM 0 HG23 VAL A 77 -5.948 6.199 -12.013 1.00 0.00 H new ATOM 922 N LEU A 78 -9.136 3.177 -11.134 1.00 0.00 N ATOM 923 CA LEU A 78 -10.262 2.267 -10.785 1.00 0.00 C ATOM 924 C LEU A 78 -10.458 1.268 -11.920 1.00 0.00 C ATOM 925 O LEU A 78 -10.665 0.094 -11.699 1.00 0.00 O ATOM 926 CB LEU A 78 -11.490 3.166 -10.648 1.00 0.00 C ATOM 927 CG LEU A 78 -11.344 4.049 -9.411 1.00 0.00 C ATOM 928 CD1 LEU A 78 -10.858 5.433 -9.835 1.00 0.00 C ATOM 929 CD2 LEU A 78 -12.699 4.178 -8.715 1.00 0.00 C ATOM 0 H LEU A 78 -9.307 4.168 -10.963 1.00 0.00 H new ATOM 0 HA LEU A 78 -10.080 1.706 -9.868 1.00 0.00 H new ATOM 0 HB2 LEU A 78 -11.601 3.785 -11.538 1.00 0.00 H new ATOM 0 HB3 LEU A 78 -12.391 2.558 -10.569 1.00 0.00 H new ATOM 0 HG LEU A 78 -10.624 3.602 -8.725 1.00 0.00 H new ATOM 0 HD11 LEU A 78 -10.752 6.067 -8.955 1.00 0.00 H new ATOM 0 HD12 LEU A 78 -9.894 5.343 -10.335 1.00 0.00 H new ATOM 0 HD13 LEU A 78 -11.581 5.879 -10.519 1.00 0.00 H new ATOM 0 HD21 LEU A 78 -12.596 4.808 -7.832 1.00 0.00 H new ATOM 0 HD22 LEU A 78 -13.418 4.628 -9.400 1.00 0.00 H new ATOM 0 HD23 LEU A 78 -13.050 3.190 -8.417 1.00 0.00 H new ATOM 941 N ALA A 79 -10.381 1.727 -13.140 1.00 0.00 N ATOM 942 CA ALA A 79 -10.543 0.793 -14.284 1.00 0.00 C ATOM 943 C ALA A 79 -9.695 -0.451 -14.026 1.00 0.00 C ATOM 944 O ALA A 79 -10.002 -1.538 -14.475 1.00 0.00 O ATOM 945 CB ALA A 79 -10.027 1.560 -15.503 1.00 0.00 C ATOM 0 H ALA A 79 -10.214 2.702 -13.390 1.00 0.00 H new ATOM 0 HA ALA A 79 -11.573 0.468 -14.430 1.00 0.00 H new ATOM 0 HB1 ALA A 79 -10.114 0.934 -16.391 1.00 0.00 H new ATOM 0 HB2 ALA A 79 -10.617 2.466 -15.639 1.00 0.00 H new ATOM 0 HB3 ALA A 79 -8.982 1.827 -15.349 1.00 0.00 H new ATOM 951 N GLN A 80 -8.629 -0.290 -13.287 1.00 0.00 N ATOM 952 CA GLN A 80 -7.747 -1.445 -12.966 1.00 0.00 C ATOM 953 C GLN A 80 -8.010 -1.915 -11.544 1.00 0.00 C ATOM 954 O GLN A 80 -7.162 -2.502 -10.905 1.00 0.00 O ATOM 955 CB GLN A 80 -6.320 -0.912 -13.104 1.00 0.00 C ATOM 956 CG GLN A 80 -6.045 -0.554 -14.566 1.00 0.00 C ATOM 957 CD GLN A 80 -5.769 -1.833 -15.359 1.00 0.00 C ATOM 958 OE1 GLN A 80 -5.977 -2.923 -14.865 1.00 0.00 O ATOM 959 NE2 GLN A 80 -5.308 -1.744 -16.576 1.00 0.00 N ATOM 0 H GLN A 80 -8.331 0.601 -12.890 1.00 0.00 H new ATOM 0 HA GLN A 80 -7.922 -2.297 -13.623 1.00 0.00 H new ATOM 0 HB2 GLN A 80 -6.186 -0.034 -12.473 1.00 0.00 H new ATOM 0 HB3 GLN A 80 -5.606 -1.662 -12.762 1.00 0.00 H new ATOM 0 HG2 GLN A 80 -6.900 -0.027 -14.990 1.00 0.00 H new ATOM 0 HG3 GLN A 80 -5.191 0.120 -14.632 1.00 0.00 H new ATOM 0 HE21 GLN A 80 -5.134 -0.828 -16.990 1.00 0.00 H new ATOM 0 HE22 GLN A 80 -5.122 -2.590 -17.114 1.00 0.00 H new ATOM 968 N SER A 81 -9.194 -1.689 -11.053 1.00 0.00 N ATOM 969 CA SER A 81 -9.519 -2.151 -9.688 1.00 0.00 C ATOM 970 C SER A 81 -9.264 -3.656 -9.605 1.00 0.00 C ATOM 971 O SER A 81 -9.147 -4.222 -8.538 1.00 0.00 O ATOM 972 CB SER A 81 -11.000 -1.827 -9.501 1.00 0.00 C ATOM 973 OG SER A 81 -11.423 -2.290 -8.224 1.00 0.00 O ATOM 0 H SER A 81 -9.947 -1.204 -11.541 1.00 0.00 H new ATOM 0 HA SER A 81 -8.916 -1.675 -8.915 1.00 0.00 H new ATOM 0 HB2 SER A 81 -11.163 -0.752 -9.584 1.00 0.00 H new ATOM 0 HB3 SER A 81 -11.590 -2.300 -10.286 1.00 0.00 H new ATOM 0 HG SER A 81 -12.373 -2.083 -8.099 1.00 0.00 H new ATOM 979 N ARG A 82 -9.152 -4.300 -10.740 1.00 0.00 N ATOM 980 CA ARG A 82 -8.877 -5.755 -10.750 1.00 0.00 C ATOM 981 C ARG A 82 -7.447 -5.999 -11.247 1.00 0.00 C ATOM 982 O ARG A 82 -7.003 -7.124 -11.360 1.00 0.00 O ATOM 983 CB ARG A 82 -9.904 -6.355 -11.716 1.00 0.00 C ATOM 984 CG ARG A 82 -9.483 -6.071 -13.160 1.00 0.00 C ATOM 985 CD ARG A 82 -8.954 -7.359 -13.797 1.00 0.00 C ATOM 986 NE ARG A 82 -8.480 -6.954 -15.148 1.00 0.00 N ATOM 987 CZ ARG A 82 -9.323 -6.883 -16.141 1.00 0.00 C ATOM 988 NH1 ARG A 82 -9.618 -7.957 -16.822 1.00 0.00 N ATOM 989 NH2 ARG A 82 -9.869 -5.741 -16.453 1.00 0.00 N ATOM 0 H ARG A 82 -9.241 -3.871 -11.661 1.00 0.00 H new ATOM 0 HA ARG A 82 -8.957 -6.206 -9.761 1.00 0.00 H new ATOM 0 HB2 ARG A 82 -9.984 -7.430 -11.555 1.00 0.00 H new ATOM 0 HB3 ARG A 82 -10.889 -5.930 -11.524 1.00 0.00 H new ATOM 0 HG2 ARG A 82 -10.331 -5.692 -13.730 1.00 0.00 H new ATOM 0 HG3 ARG A 82 -8.714 -5.299 -13.181 1.00 0.00 H new ATOM 0 HD2 ARG A 82 -8.144 -7.788 -13.207 1.00 0.00 H new ATOM 0 HD3 ARG A 82 -9.735 -8.116 -13.863 1.00 0.00 H new ATOM 0 HE ARG A 82 -7.496 -6.732 -15.298 1.00 0.00 H new ATOM 0 HH11 ARG A 82 -9.190 -8.850 -16.577 1.00 0.00 H new ATOM 0 HH12 ARG A 82 -10.277 -7.903 -17.599 1.00 0.00 H new ATOM 0 HH21 ARG A 82 -9.637 -4.902 -15.921 1.00 0.00 H new ATOM 0 HH22 ARG A 82 -10.528 -5.686 -17.230 1.00 0.00 H new ATOM 1003 N HIS A 83 -6.735 -4.934 -11.531 1.00 0.00 N ATOM 1004 CA HIS A 83 -5.329 -5.030 -12.019 1.00 0.00 C ATOM 1005 C HIS A 83 -5.070 -6.331 -12.776 1.00 0.00 C ATOM 1006 O HIS A 83 -5.191 -6.390 -13.981 1.00 0.00 O ATOM 1007 CB HIS A 83 -4.475 -4.926 -10.755 1.00 0.00 C ATOM 1008 CG HIS A 83 -3.421 -3.877 -10.957 1.00 0.00 C ATOM 1009 ND1 HIS A 83 -2.191 -4.167 -11.518 1.00 0.00 N ATOM 1010 CD2 HIS A 83 -3.396 -2.538 -10.670 1.00 0.00 C ATOM 1011 CE1 HIS A 83 -1.479 -3.026 -11.549 1.00 0.00 C ATOM 1012 NE2 HIS A 83 -2.169 -2.000 -11.043 1.00 0.00 N ATOM 0 H HIS A 83 -7.083 -3.979 -11.441 1.00 0.00 H new ATOM 0 HA HIS A 83 -5.095 -4.245 -12.738 1.00 0.00 H new ATOM 0 HB2 HIS A 83 -5.100 -4.671 -9.899 1.00 0.00 H new ATOM 0 HB3 HIS A 83 -4.011 -5.887 -10.535 1.00 0.00 H new ATOM 0 HD2 HIS A 83 -4.207 -1.983 -10.222 1.00 0.00 H new ATOM 0 HE1 HIS A 83 -0.473 -2.949 -11.935 1.00 0.00 H new ATOM 0 HE2 HIS A 83 -1.862 -1.032 -10.950 1.00 0.00 H new ATOM 1020 N GLU A 84 -4.707 -7.357 -12.078 1.00 0.00 N ATOM 1021 CA GLU A 84 -4.414 -8.659 -12.730 1.00 0.00 C ATOM 1022 C GLU A 84 -3.436 -8.471 -13.879 1.00 0.00 C ATOM 1023 O GLU A 84 -3.734 -7.877 -14.894 1.00 0.00 O ATOM 1024 CB GLU A 84 -5.738 -9.185 -13.231 1.00 0.00 C ATOM 1025 CG GLU A 84 -5.586 -10.688 -13.407 1.00 0.00 C ATOM 1026 CD GLU A 84 -6.224 -11.120 -14.729 1.00 0.00 C ATOM 1027 OE1 GLU A 84 -7.285 -10.608 -15.046 1.00 0.00 O ATOM 1028 OE2 GLU A 84 -5.639 -11.953 -15.402 1.00 0.00 O ATOM 0 H GLU A 84 -4.598 -7.353 -11.064 1.00 0.00 H new ATOM 0 HA GLU A 84 -3.952 -9.359 -12.034 1.00 0.00 H new ATOM 0 HB2 GLU A 84 -6.535 -8.959 -12.522 1.00 0.00 H new ATOM 0 HB3 GLU A 84 -6.008 -8.712 -14.175 1.00 0.00 H new ATOM 0 HG2 GLU A 84 -4.531 -10.960 -13.395 1.00 0.00 H new ATOM 0 HG3 GLU A 84 -6.059 -11.211 -12.576 1.00 0.00 H new ATOM 1035 N LEU A 85 -2.264 -8.988 -13.713 1.00 0.00 N ATOM 1036 CA LEU A 85 -1.232 -8.863 -14.770 1.00 0.00 C ATOM 1037 C LEU A 85 -0.630 -10.236 -15.006 1.00 0.00 C ATOM 1038 O LEU A 85 -0.864 -10.878 -16.011 1.00 0.00 O ATOM 1039 CB LEU A 85 -0.152 -7.891 -14.240 1.00 0.00 C ATOM 1040 CG LEU A 85 -0.719 -6.952 -13.162 1.00 0.00 C ATOM 1041 CD1 LEU A 85 -0.092 -7.275 -11.805 1.00 0.00 C ATOM 1042 CD2 LEU A 85 -0.404 -5.499 -13.528 1.00 0.00 C ATOM 0 H LEU A 85 -1.969 -9.499 -12.881 1.00 0.00 H new ATOM 0 HA LEU A 85 -1.647 -8.488 -15.706 1.00 0.00 H new ATOM 0 HB2 LEU A 85 0.680 -8.461 -13.827 1.00 0.00 H new ATOM 0 HB3 LEU A 85 0.245 -7.301 -15.066 1.00 0.00 H new ATOM 0 HG LEU A 85 -1.798 -7.092 -13.104 1.00 0.00 H new ATOM 0 HD11 LEU A 85 -0.499 -6.605 -11.047 1.00 0.00 H new ATOM 0 HD12 LEU A 85 -0.318 -8.307 -11.536 1.00 0.00 H new ATOM 0 HD13 LEU A 85 0.988 -7.143 -11.863 1.00 0.00 H new ATOM 0 HD21 LEU A 85 -0.807 -4.836 -12.763 1.00 0.00 H new ATOM 0 HD22 LEU A 85 0.676 -5.366 -13.592 1.00 0.00 H new ATOM 0 HD23 LEU A 85 -0.857 -5.260 -14.490 1.00 0.00 H new ATOM 1054 N ASP A 86 0.112 -10.699 -14.054 1.00 0.00 N ATOM 1055 CA ASP A 86 0.710 -12.043 -14.158 1.00 0.00 C ATOM 1056 C ASP A 86 -0.094 -12.981 -13.264 1.00 0.00 C ATOM 1057 O ASP A 86 0.433 -13.613 -12.371 1.00 0.00 O ATOM 1058 CB ASP A 86 2.145 -11.896 -13.653 1.00 0.00 C ATOM 1059 CG ASP A 86 3.118 -12.162 -14.804 1.00 0.00 C ATOM 1060 OD1 ASP A 86 2.780 -12.954 -15.668 1.00 0.00 O ATOM 1061 OD2 ASP A 86 4.184 -11.568 -14.800 1.00 0.00 O ATOM 0 H ASP A 86 0.333 -10.195 -13.195 1.00 0.00 H new ATOM 0 HA ASP A 86 0.704 -12.446 -15.171 1.00 0.00 H new ATOM 0 HB2 ASP A 86 2.301 -10.894 -13.254 1.00 0.00 H new ATOM 0 HB3 ASP A 86 2.329 -12.596 -12.838 1.00 0.00 H new ATOM 1066 N SER A 87 -1.383 -13.040 -13.482 1.00 0.00 N ATOM 1067 CA SER A 87 -2.257 -13.897 -12.632 1.00 0.00 C ATOM 1068 C SER A 87 -2.419 -13.235 -11.261 1.00 0.00 C ATOM 1069 O SER A 87 -2.867 -13.847 -10.312 1.00 0.00 O ATOM 1070 CB SER A 87 -1.531 -15.237 -12.504 1.00 0.00 C ATOM 1071 OG SER A 87 -2.426 -16.290 -12.832 1.00 0.00 O ATOM 0 H SER A 87 -1.869 -12.527 -14.218 1.00 0.00 H new ATOM 0 HA SER A 87 -3.251 -14.034 -13.057 1.00 0.00 H new ATOM 0 HB2 SER A 87 -0.666 -15.260 -13.167 1.00 0.00 H new ATOM 0 HB3 SER A 87 -1.157 -15.365 -11.488 1.00 0.00 H new ATOM 0 HG SER A 87 -1.963 -17.150 -12.752 1.00 0.00 H new ATOM 1077 N LYS A 88 -2.045 -11.984 -11.154 1.00 0.00 N ATOM 1078 CA LYS A 88 -2.161 -11.279 -9.857 1.00 0.00 C ATOM 1079 C LYS A 88 -3.112 -10.099 -9.962 1.00 0.00 C ATOM 1080 O LYS A 88 -2.795 -9.078 -10.544 1.00 0.00 O ATOM 1081 CB LYS A 88 -0.760 -10.794 -9.537 1.00 0.00 C ATOM 1082 CG LYS A 88 0.197 -11.962 -9.690 1.00 0.00 C ATOM 1083 CD LYS A 88 1.375 -11.553 -10.567 1.00 0.00 C ATOM 1084 CE LYS A 88 2.425 -12.659 -10.522 1.00 0.00 C ATOM 1085 NZ LYS A 88 3.657 -12.050 -11.097 1.00 0.00 N ATOM 0 H LYS A 88 -1.664 -11.425 -11.917 1.00 0.00 H new ATOM 0 HA LYS A 88 -2.558 -11.934 -9.082 1.00 0.00 H new ATOM 0 HB2 LYS A 88 -0.477 -9.982 -10.207 1.00 0.00 H new ATOM 0 HB3 LYS A 88 -0.718 -10.399 -8.522 1.00 0.00 H new ATOM 0 HG2 LYS A 88 0.554 -12.282 -8.711 1.00 0.00 H new ATOM 0 HG3 LYS A 88 -0.321 -12.812 -10.134 1.00 0.00 H new ATOM 0 HD2 LYS A 88 1.044 -11.388 -11.592 1.00 0.00 H new ATOM 0 HD3 LYS A 88 1.800 -10.613 -10.214 1.00 0.00 H new ATOM 0 HE2 LYS A 88 2.594 -13.000 -9.501 1.00 0.00 H new ATOM 0 HE3 LYS A 88 2.108 -13.527 -11.100 1.00 0.00 H new ATOM 0 HZ1 LYS A 88 4.044 -12.677 -11.831 1.00 0.00 H new ATOM 0 HZ2 LYS A 88 3.425 -11.127 -11.517 1.00 0.00 H new ATOM 0 HZ3 LYS A 88 4.364 -11.920 -10.345 1.00 0.00 H new ATOM 1099 N THR A 89 -4.266 -10.250 -9.383 1.00 0.00 N ATOM 1100 CA THR A 89 -5.291 -9.164 -9.407 1.00 0.00 C ATOM 1101 C THR A 89 -4.984 -8.113 -8.337 1.00 0.00 C ATOM 1102 O THR A 89 -5.611 -8.080 -7.297 1.00 0.00 O ATOM 1103 CB THR A 89 -6.612 -9.870 -9.090 1.00 0.00 C ATOM 1104 OG1 THR A 89 -7.669 -8.921 -9.096 1.00 0.00 O ATOM 1105 CG2 THR A 89 -6.524 -10.530 -7.713 1.00 0.00 C ATOM 0 H THR A 89 -4.551 -11.093 -8.884 1.00 0.00 H new ATOM 0 HA THR A 89 -5.316 -8.643 -10.364 1.00 0.00 H new ATOM 0 HB THR A 89 -6.805 -10.633 -9.844 1.00 0.00 H new ATOM 0 HG1 THR A 89 -7.536 -8.288 -9.832 1.00 0.00 H new ATOM 0 HG21 THR A 89 -7.465 -11.032 -7.489 1.00 0.00 H new ATOM 0 HG22 THR A 89 -5.714 -11.260 -7.710 1.00 0.00 H new ATOM 0 HG23 THR A 89 -6.330 -9.769 -6.957 1.00 0.00 H new ATOM 1113 N ILE A 90 -4.027 -7.255 -8.575 1.00 0.00 N ATOM 1114 CA ILE A 90 -3.706 -6.222 -7.552 1.00 0.00 C ATOM 1115 C ILE A 90 -4.991 -5.512 -7.134 1.00 0.00 C ATOM 1116 O ILE A 90 -6.068 -5.827 -7.599 1.00 0.00 O ATOM 1117 CB ILE A 90 -2.749 -5.210 -8.199 1.00 0.00 C ATOM 1118 CG1 ILE A 90 -1.780 -5.907 -9.176 1.00 0.00 C ATOM 1119 CG2 ILE A 90 -1.952 -4.527 -7.090 1.00 0.00 C ATOM 1120 CD1 ILE A 90 -0.620 -4.968 -9.531 1.00 0.00 C ATOM 0 H ILE A 90 -3.461 -7.226 -9.423 1.00 0.00 H new ATOM 0 HA ILE A 90 -3.248 -6.675 -6.673 1.00 0.00 H new ATOM 0 HB ILE A 90 -3.329 -4.480 -8.764 1.00 0.00 H new ATOM 0 HG12 ILE A 90 -1.393 -6.821 -8.726 1.00 0.00 H new ATOM 0 HG13 ILE A 90 -2.312 -6.198 -10.082 1.00 0.00 H new ATOM 0 HG21 ILE A 90 -1.265 -3.803 -7.528 1.00 0.00 H new ATOM 0 HG22 ILE A 90 -2.636 -4.015 -6.413 1.00 0.00 H new ATOM 0 HG23 ILE A 90 -1.385 -5.275 -6.535 1.00 0.00 H new ATOM 0 HD11 ILE A 90 0.057 -5.471 -10.221 1.00 0.00 H new ATOM 0 HD12 ILE A 90 -1.013 -4.066 -10.001 1.00 0.00 H new ATOM 0 HD13 ILE A 90 -0.079 -4.699 -8.624 1.00 0.00 H new ATOM 1132 N ASP A 91 -4.890 -4.561 -6.256 1.00 0.00 N ATOM 1133 CA ASP A 91 -6.103 -3.842 -5.805 1.00 0.00 C ATOM 1134 C ASP A 91 -5.822 -2.344 -5.674 1.00 0.00 C ATOM 1135 O ASP A 91 -5.696 -1.838 -4.575 1.00 0.00 O ATOM 1136 CB ASP A 91 -6.387 -4.442 -4.439 1.00 0.00 C ATOM 1137 CG ASP A 91 -7.863 -4.259 -4.086 1.00 0.00 C ATOM 1138 OD1 ASP A 91 -8.409 -3.222 -4.425 1.00 0.00 O ATOM 1139 OD2 ASP A 91 -8.422 -5.157 -3.480 1.00 0.00 O ATOM 0 H ASP A 91 -4.017 -4.250 -5.831 1.00 0.00 H new ATOM 0 HA ASP A 91 -6.937 -3.943 -6.500 1.00 0.00 H new ATOM 0 HB2 ASP A 91 -6.133 -5.502 -4.438 1.00 0.00 H new ATOM 0 HB3 ASP A 91 -5.762 -3.963 -3.685 1.00 0.00 H new ATOM 1144 N PRO A 92 -5.741 -1.674 -6.791 1.00 0.00 N ATOM 1145 CA PRO A 92 -5.483 -0.218 -6.783 1.00 0.00 C ATOM 1146 C PRO A 92 -6.478 0.506 -5.876 1.00 0.00 C ATOM 1147 O PRO A 92 -7.648 0.613 -6.186 1.00 0.00 O ATOM 1148 CB PRO A 92 -5.737 0.172 -8.236 1.00 0.00 C ATOM 1149 CG PRO A 92 -6.167 -1.087 -9.009 1.00 0.00 C ATOM 1150 CD PRO A 92 -5.898 -2.311 -8.122 1.00 0.00 C ATOM 0 HA PRO A 92 -4.489 0.038 -6.418 1.00 0.00 H new ATOM 0 HB2 PRO A 92 -6.513 0.936 -8.294 1.00 0.00 H new ATOM 0 HB3 PRO A 92 -4.836 0.599 -8.677 1.00 0.00 H new ATOM 0 HG2 PRO A 92 -7.224 -1.031 -9.269 1.00 0.00 H new ATOM 0 HG3 PRO A 92 -5.613 -1.166 -9.944 1.00 0.00 H new ATOM 0 HD2 PRO A 92 -6.723 -3.023 -8.143 1.00 0.00 H new ATOM 0 HD3 PRO A 92 -5.002 -2.852 -8.428 1.00 0.00 H new ATOM 1158 N LYS A 93 -6.024 1.032 -4.779 1.00 0.00 N ATOM 1159 CA LYS A 93 -6.949 1.780 -3.881 1.00 0.00 C ATOM 1160 C LYS A 93 -6.434 3.203 -3.707 1.00 0.00 C ATOM 1161 O LYS A 93 -5.476 3.458 -3.006 1.00 0.00 O ATOM 1162 CB LYS A 93 -6.968 1.037 -2.548 1.00 0.00 C ATOM 1163 CG LYS A 93 -5.546 0.846 -2.015 1.00 0.00 C ATOM 1164 CD LYS A 93 -5.304 1.806 -0.851 1.00 0.00 C ATOM 1165 CE LYS A 93 -5.913 1.226 0.428 1.00 0.00 C ATOM 1166 NZ LYS A 93 -4.820 0.427 1.051 1.00 0.00 N ATOM 0 H LYS A 93 -5.056 0.979 -4.462 1.00 0.00 H new ATOM 0 HA LYS A 93 -7.957 1.838 -4.291 1.00 0.00 H new ATOM 0 HB2 LYS A 93 -7.561 1.595 -1.824 1.00 0.00 H new ATOM 0 HB3 LYS A 93 -7.448 0.067 -2.674 1.00 0.00 H new ATOM 0 HG2 LYS A 93 -5.405 -0.184 -1.686 1.00 0.00 H new ATOM 0 HG3 LYS A 93 -4.821 1.030 -2.808 1.00 0.00 H new ATOM 0 HD2 LYS A 93 -4.235 1.967 -0.716 1.00 0.00 H new ATOM 0 HD3 LYS A 93 -5.748 2.777 -1.069 1.00 0.00 H new ATOM 0 HE2 LYS A 93 -6.253 2.017 1.096 1.00 0.00 H new ATOM 0 HE3 LYS A 93 -6.779 0.603 0.205 1.00 0.00 H new ATOM 0 HZ1 LYS A 93 -5.213 -0.454 1.441 1.00 0.00 H new ATOM 0 HZ2 LYS A 93 -4.104 0.199 0.332 1.00 0.00 H new ATOM 0 HZ3 LYS A 93 -4.380 0.978 1.816 1.00 0.00 H new ATOM 1180 N VAL A 94 -7.058 4.127 -4.368 1.00 0.00 N ATOM 1181 CA VAL A 94 -6.615 5.547 -4.283 1.00 0.00 C ATOM 1182 C VAL A 94 -7.447 6.315 -3.252 1.00 0.00 C ATOM 1183 O VAL A 94 -8.364 5.786 -2.657 1.00 0.00 O ATOM 1184 CB VAL A 94 -6.837 6.110 -5.689 1.00 0.00 C ATOM 1185 CG1 VAL A 94 -6.045 7.411 -5.848 1.00 0.00 C ATOM 1186 CG2 VAL A 94 -6.358 5.092 -6.730 1.00 0.00 C ATOM 0 H VAL A 94 -7.864 3.963 -4.971 1.00 0.00 H new ATOM 0 HA VAL A 94 -5.576 5.635 -3.964 1.00 0.00 H new ATOM 0 HB VAL A 94 -7.899 6.309 -5.837 1.00 0.00 H new ATOM 0 HG11 VAL A 94 -6.202 7.813 -6.849 1.00 0.00 H new ATOM 0 HG12 VAL A 94 -6.384 8.136 -5.108 1.00 0.00 H new ATOM 0 HG13 VAL A 94 -4.984 7.211 -5.700 1.00 0.00 H new ATOM 0 HG21 VAL A 94 -6.516 5.493 -7.731 1.00 0.00 H new ATOM 0 HG22 VAL A 94 -5.297 4.893 -6.583 1.00 0.00 H new ATOM 0 HG23 VAL A 94 -6.920 4.165 -6.618 1.00 0.00 H new ATOM 1196 N ALA A 95 -7.128 7.564 -3.041 1.00 0.00 N ATOM 1197 CA ALA A 95 -7.891 8.382 -2.054 1.00 0.00 C ATOM 1198 C ALA A 95 -7.480 9.853 -2.172 1.00 0.00 C ATOM 1199 O ALA A 95 -6.320 10.193 -2.051 1.00 0.00 O ATOM 1200 CB ALA A 95 -7.503 7.820 -0.686 1.00 0.00 C ATOM 0 H ALA A 95 -6.368 8.055 -3.512 1.00 0.00 H new ATOM 0 HA ALA A 95 -8.968 8.336 -2.217 1.00 0.00 H new ATOM 0 HB1 ALA A 95 -8.025 8.372 0.096 1.00 0.00 H new ATOM 0 HB2 ALA A 95 -7.780 6.767 -0.633 1.00 0.00 H new ATOM 0 HB3 ALA A 95 -6.427 7.920 -0.543 1.00 0.00 H new