USER MOD reduce.3.24.130724 H: found=0, std=0, add=419, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 417 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 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -162:sc= 0.818 (180deg=0.387) USER MOD Single : A 2 THR OG1 : rot -15:sc= 0.648 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= -0.116 K(o=-0.12,f=-1.3!) USER MOD Single : A 10 LYS NZ :NH3+ -150:sc= 0 (180deg=-0.744) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot -35:sc= 0.239 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot -100:sc= -0.202 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc=-0.00905 X(o=-0.0091,f=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -0.0494 X(o=-0.049,f=-0.049) USER MOD Single : A 37 ASN : amide:sc=-0.00948 X(o=-0.0095,f=-0.29) USER MOD Single : A 44 THR OG1 : rot -178:sc= -0.692 USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 151:sc= -0.213 (180deg=-0.826) USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -12.111 -10.910 2.985 1.00 54.33 N ATOM 2 CA MET A 1 -13.159 -10.085 2.397 1.00 70.32 C ATOM 3 C MET A 1 -12.899 -8.605 2.662 1.00 42.42 C ATOM 4 O MET A 1 -12.713 -8.192 3.808 1.00 30.31 O ATOM 5 CB MET A 1 -14.526 -10.483 2.958 1.00 23.30 C ATOM 6 CG MET A 1 -14.922 -11.915 2.635 1.00 65.40 C ATOM 7 SD MET A 1 -15.901 -12.041 1.127 1.00 72.24 S ATOM 8 CE MET A 1 -16.197 -13.806 1.062 1.00 41.44 C ATOM 0 H1 MET A 1 -12.128 -11.855 2.551 1.00 54.33 H new ATOM 0 H2 MET A 1 -11.185 -10.468 2.815 1.00 54.33 H new ATOM 0 H3 MET A 1 -12.271 -10.997 4.009 1.00 54.33 H new ATOM 0 HA MET A 1 -13.155 -10.249 1.319 1.00 70.32 H new ATOM 0 HB2 MET A 1 -14.518 -10.352 4.040 1.00 23.30 H new ATOM 0 HB3 MET A 1 -15.283 -9.807 2.561 1.00 23.30 H new ATOM 0 HG2 MET A 1 -14.023 -12.522 2.531 1.00 65.40 H new ATOM 0 HG3 MET A 1 -15.491 -12.327 3.468 1.00 65.40 H new ATOM 0 HE1 MET A 1 -16.793 -14.043 0.180 1.00 41.44 H new ATOM 0 HE2 MET A 1 -15.244 -14.333 1.008 1.00 41.44 H new ATOM 0 HE3 MET A 1 -16.734 -14.118 1.958 1.00 41.44 H new ATOM 18 N THR A 2 -12.887 -7.810 1.597 1.00 61.21 N ATOM 19 CA THR A 2 -12.648 -6.377 1.714 1.00 52.34 C ATOM 20 C THR A 2 -13.586 -5.746 2.738 1.00 42.10 C ATOM 21 O THR A 2 -14.749 -6.132 2.850 1.00 15.54 O ATOM 22 CB THR A 2 -12.829 -5.664 0.361 1.00 50.01 C ATOM 23 OG1 THR A 2 -12.123 -6.374 -0.664 1.00 75.32 O ATOM 24 CG2 THR A 2 -12.325 -4.231 0.433 1.00 4.31 C ATOM 0 H THR A 2 -13.040 -8.135 0.642 1.00 61.21 H new ATOM 0 HA THR A 2 -11.617 -6.254 2.045 1.00 52.34 H new ATOM 0 HB THR A 2 -13.893 -5.646 0.123 1.00 50.01 H new ATOM 0 HG1 THR A 2 -11.500 -7.009 -0.252 1.00 75.32 H new ATOM 0 HG21 THR A 2 -12.463 -3.748 -0.534 1.00 4.31 H new ATOM 0 HG22 THR A 2 -12.884 -3.686 1.194 1.00 4.31 H new ATOM 0 HG23 THR A 2 -11.266 -4.230 0.691 1.00 4.31 H new ATOM 32 N PHE A 3 -13.072 -4.773 3.483 1.00 54.13 N ATOM 33 CA PHE A 3 -13.864 -4.087 4.497 1.00 1.40 C ATOM 34 C PHE A 3 -13.444 -2.626 4.620 1.00 22.51 C ATOM 35 O PHE A 3 -12.445 -2.203 4.038 1.00 13.10 O ATOM 36 CB PHE A 3 -13.715 -4.788 5.850 1.00 14.21 C ATOM 37 CG PHE A 3 -14.703 -5.899 6.061 1.00 72.14 C ATOM 38 CD1 PHE A 3 -14.289 -7.221 6.068 1.00 71.34 C ATOM 39 CD2 PHE A 3 -16.048 -5.622 6.253 1.00 35.14 C ATOM 40 CE1 PHE A 3 -15.196 -8.245 6.263 1.00 73.45 C ATOM 41 CE2 PHE A 3 -16.958 -6.642 6.449 1.00 64.13 C ATOM 42 CZ PHE A 3 -16.532 -7.956 6.453 1.00 4.10 C ATOM 0 H PHE A 3 -12.111 -4.442 3.404 1.00 54.13 H new ATOM 0 HA PHE A 3 -14.909 -4.121 4.190 1.00 1.40 H new ATOM 0 HB2 PHE A 3 -12.705 -5.190 5.933 1.00 14.21 H new ATOM 0 HB3 PHE A 3 -13.832 -4.053 6.646 1.00 14.21 H new ATOM 0 HD1 PHE A 3 -13.245 -7.454 5.919 1.00 71.34 H new ATOM 0 HD2 PHE A 3 -16.388 -4.597 6.249 1.00 35.14 H new ATOM 0 HE1 PHE A 3 -14.859 -9.271 6.267 1.00 73.45 H new ATOM 0 HE2 PHE A 3 -18.003 -6.412 6.599 1.00 64.13 H new ATOM 0 HZ PHE A 3 -17.243 -8.755 6.604 1.00 4.10 H new ATOM 52 N LYS A 4 -14.215 -1.857 5.381 1.00 74.43 N ATOM 53 CA LYS A 4 -13.925 -0.442 5.582 1.00 2.32 C ATOM 54 C LYS A 4 -14.393 0.019 6.958 1.00 40.12 C ATOM 55 O LYS A 4 -15.591 0.168 7.200 1.00 54.21 O ATOM 56 CB LYS A 4 -14.599 0.398 4.495 1.00 53.10 C ATOM 57 CG LYS A 4 -14.713 1.871 4.847 1.00 22.15 C ATOM 58 CD LYS A 4 -15.332 2.669 3.712 1.00 32.13 C ATOM 59 CE LYS A 4 -14.343 3.666 3.126 1.00 32.40 C ATOM 60 NZ LYS A 4 -15.002 4.948 2.753 1.00 0.13 N1+ ATOM 0 H LYS A 4 -15.046 -2.190 5.869 1.00 74.43 H new ATOM 0 HA LYS A 4 -12.845 -0.306 5.520 1.00 2.32 H new ATOM 0 HB2 LYS A 4 -14.035 0.297 3.568 1.00 53.10 H new ATOM 0 HB3 LYS A 4 -15.596 0.000 4.306 1.00 53.10 H new ATOM 0 HG2 LYS A 4 -15.319 1.985 5.746 1.00 22.15 H new ATOM 0 HG3 LYS A 4 -13.724 2.269 5.076 1.00 22.15 H new ATOM 0 HD2 LYS A 4 -15.671 1.989 2.930 1.00 32.13 H new ATOM 0 HD3 LYS A 4 -16.212 3.199 4.076 1.00 32.13 H new ATOM 0 HE2 LYS A 4 -13.552 3.862 3.850 1.00 32.40 H new ATOM 0 HE3 LYS A 4 -13.869 3.232 2.246 1.00 32.40 H new ATOM 0 HZ1 LYS A 4 -14.295 5.600 2.358 1.00 0.13 H new ATOM 0 HZ2 LYS A 4 -15.739 4.765 2.043 1.00 0.13 H new ATOM 0 HZ3 LYS A 4 -15.433 5.375 3.598 1.00 0.13 H new ATOM 74 N ALA A 5 -13.441 0.246 7.857 1.00 1.31 N ATOM 75 CA ALA A 5 -13.756 0.694 9.209 1.00 20.13 C ATOM 76 C ALA A 5 -13.579 2.203 9.341 1.00 72.10 C ATOM 77 O ALA A 5 -12.523 2.744 9.014 1.00 44.43 O ATOM 78 CB ALA A 5 -12.885 -0.033 10.222 1.00 44.41 C ATOM 0 H ALA A 5 -12.445 0.127 7.674 1.00 1.31 H new ATOM 0 HA ALA A 5 -14.801 0.458 9.410 1.00 20.13 H new ATOM 0 HB1 ALA A 5 -13.131 0.311 11.227 1.00 44.41 H new ATOM 0 HB2 ALA A 5 -13.064 -1.106 10.152 1.00 44.41 H new ATOM 0 HB3 ALA A 5 -11.835 0.174 10.014 1.00 44.41 H new ATOM 84 N ILE A 6 -14.619 2.875 9.823 1.00 24.33 N ATOM 85 CA ILE A 6 -14.577 4.321 10.001 1.00 34.43 C ATOM 86 C ILE A 6 -14.362 4.690 11.464 1.00 71.15 C ATOM 87 O ILE A 6 -14.922 4.061 12.362 1.00 60.22 O ATOM 88 CB ILE A 6 -15.872 4.987 9.500 1.00 15.43 C ATOM 89 CG1 ILE A 6 -15.948 4.922 7.973 1.00 2.31 C ATOM 90 CG2 ILE A 6 -15.946 6.429 9.978 1.00 3.22 C ATOM 91 CD1 ILE A 6 -16.429 3.587 7.447 1.00 51.13 C ATOM 0 H ILE A 6 -15.501 2.441 10.097 1.00 24.33 H new ATOM 0 HA ILE A 6 -13.737 4.687 9.410 1.00 34.43 H new ATOM 0 HB ILE A 6 -16.723 4.444 9.911 1.00 15.43 H new ATOM 0 HG12 ILE A 6 -16.617 5.706 7.617 1.00 2.31 H new ATOM 0 HG13 ILE A 6 -14.962 5.132 7.559 1.00 2.31 H new ATOM 0 HG21 ILE A 6 -16.867 6.886 9.616 1.00 3.22 H new ATOM 0 HG22 ILE A 6 -15.934 6.452 11.068 1.00 3.22 H new ATOM 0 HG23 ILE A 6 -15.090 6.984 9.594 1.00 3.22 H new ATOM 0 HD11 ILE A 6 -16.458 3.614 6.358 1.00 51.13 H new ATOM 0 HD12 ILE A 6 -15.748 2.801 7.773 1.00 51.13 H new ATOM 0 HD13 ILE A 6 -17.428 3.383 7.831 1.00 51.13 H new ATOM 103 N ILE A 7 -13.549 5.715 11.696 1.00 50.01 N ATOM 104 CA ILE A 7 -13.263 6.170 13.051 1.00 1.52 C ATOM 105 C ILE A 7 -13.572 7.654 13.209 1.00 63.33 C ATOM 106 O ILE A 7 -13.381 8.442 12.284 1.00 42.53 O ATOM 107 CB ILE A 7 -11.790 5.921 13.429 1.00 44.14 C ATOM 108 CG1 ILE A 7 -10.898 6.030 12.190 1.00 11.24 C ATOM 109 CG2 ILE A 7 -11.635 4.556 14.083 1.00 33.25 C ATOM 110 CD1 ILE A 7 -9.501 6.524 12.495 1.00 73.35 C ATOM 0 H ILE A 7 -13.077 6.246 10.964 1.00 50.01 H new ATOM 0 HA ILE A 7 -13.904 5.595 13.719 1.00 1.52 H new ATOM 0 HB ILE A 7 -11.479 6.682 14.145 1.00 44.14 H new ATOM 0 HG12 ILE A 7 -10.833 5.053 11.711 1.00 11.24 H new ATOM 0 HG13 ILE A 7 -11.366 6.705 11.473 1.00 11.24 H new ATOM 0 HG21 ILE A 7 -10.589 4.394 14.344 1.00 33.25 H new ATOM 0 HG22 ILE A 7 -12.245 4.513 14.985 1.00 33.25 H new ATOM 0 HG23 ILE A 7 -11.959 3.781 13.389 1.00 33.25 H new ATOM 0 HD11 ILE A 7 -8.924 6.577 11.572 1.00 73.35 H new ATOM 0 HD12 ILE A 7 -9.556 7.515 12.946 1.00 73.35 H new ATOM 0 HD13 ILE A 7 -9.015 5.837 13.187 1.00 73.35 H new ATOM 122 N ASN A 8 -14.051 8.031 14.391 1.00 53.54 N ATOM 123 CA ASN A 8 -14.386 9.422 14.672 1.00 30.01 C ATOM 124 C ASN A 8 -14.224 9.731 16.157 1.00 23.03 C ATOM 125 O ASN A 8 -14.427 8.867 17.009 1.00 71.10 O ATOM 126 CB ASN A 8 -15.820 9.722 14.231 1.00 42.13 C ATOM 127 CG ASN A 8 -16.005 11.166 13.808 1.00 20.43 C ATOM 128 OD1 ASN A 8 -15.093 11.786 13.260 1.00 31.30 O ATOM 129 ND2 ASN A 8 -17.189 11.711 14.064 1.00 21.14 N ATOM 0 H ASN A 8 -14.216 7.392 15.169 1.00 53.54 H new ATOM 0 HA ASN A 8 -13.700 10.056 14.110 1.00 30.01 H new ATOM 0 HB2 ASN A 8 -16.087 9.066 13.402 1.00 42.13 H new ATOM 0 HB3 ASN A 8 -16.504 9.496 15.049 1.00 42.13 H new ATOM 0 HD21 ASN A 8 -17.371 12.681 13.804 1.00 21.14 H new ATOM 0 HD22 ASN A 8 -17.916 11.160 14.520 1.00 21.14 H new ATOM 136 N GLY A 9 -13.856 10.973 16.461 1.00 44.13 N ATOM 137 CA GLY A 9 -13.673 11.375 17.844 1.00 24.53 C ATOM 138 C GLY A 9 -14.370 12.683 18.164 1.00 72.14 C ATOM 139 O GLY A 9 -14.928 13.331 17.279 1.00 32.05 O ATOM 0 H GLY A 9 -13.682 11.707 15.775 1.00 44.13 H new ATOM 0 HA2 GLY A 9 -14.055 10.593 18.500 1.00 24.53 H new ATOM 0 HA3 GLY A 9 -12.608 11.474 18.053 1.00 24.53 H new ATOM 143 N LYS A 10 -14.340 13.071 19.435 1.00 72.13 N ATOM 144 CA LYS A 10 -14.974 14.309 19.872 1.00 72.05 C ATOM 145 C LYS A 10 -14.537 15.481 18.999 1.00 63.11 C ATOM 146 O LYS A 10 -15.358 16.302 18.586 1.00 65.33 O ATOM 147 CB LYS A 10 -14.630 14.593 21.336 1.00 32.44 C ATOM 148 CG LYS A 10 -15.491 13.824 22.323 1.00 32.32 C ATOM 149 CD LYS A 10 -14.896 13.851 23.721 1.00 62.24 C ATOM 150 CE LYS A 10 -15.332 15.089 24.488 1.00 15.44 C ATOM 151 NZ LYS A 10 -14.464 16.262 24.191 1.00 31.41 N1+ ATOM 0 H LYS A 10 -13.883 12.545 20.180 1.00 72.13 H new ATOM 0 HA LYS A 10 -16.053 14.190 19.776 1.00 72.05 H new ATOM 0 HB2 LYS A 10 -13.583 14.344 21.509 1.00 32.44 H new ATOM 0 HB3 LYS A 10 -14.740 15.661 21.526 1.00 32.44 H new ATOM 0 HG2 LYS A 10 -16.493 14.253 22.345 1.00 32.32 H new ATOM 0 HG3 LYS A 10 -15.594 12.791 21.990 1.00 32.32 H new ATOM 0 HD2 LYS A 10 -15.202 12.958 24.265 1.00 62.24 H new ATOM 0 HD3 LYS A 10 -13.808 13.827 23.655 1.00 62.24 H new ATOM 0 HE2 LYS A 10 -16.365 15.328 24.234 1.00 15.44 H new ATOM 0 HE3 LYS A 10 -15.307 14.881 25.558 1.00 15.44 H new ATOM 0 HZ1 LYS A 10 -14.428 16.886 25.022 1.00 31.41 H new ATOM 0 HZ2 LYS A 10 -13.504 15.934 23.962 1.00 31.41 H new ATOM 0 HZ3 LYS A 10 -14.853 16.786 23.381 1.00 31.41 H new ATOM 165 N THR A 11 -13.240 15.554 18.720 1.00 52.24 N ATOM 166 CA THR A 11 -12.693 16.625 17.896 1.00 53.11 C ATOM 167 C THR A 11 -11.611 16.101 16.959 1.00 63.12 C ATOM 168 O THR A 11 -10.707 16.839 16.565 1.00 32.44 O ATOM 169 CB THR A 11 -12.106 17.755 18.761 1.00 23.21 C ATOM 170 OG1 THR A 11 -11.399 17.201 19.876 1.00 41.44 O ATOM 171 CG2 THR A 11 -13.204 18.682 19.261 1.00 21.24 C ATOM 0 H THR A 11 -12.547 14.883 19.053 1.00 52.24 H new ATOM 0 HA THR A 11 -13.518 17.022 17.305 1.00 53.11 H new ATOM 0 HB THR A 11 -11.418 18.333 18.145 1.00 23.21 H new ATOM 0 HG1 THR A 11 -11.027 17.926 20.420 1.00 41.44 H new ATOM 0 HG21 THR A 11 -12.764 19.472 19.870 1.00 21.24 H new ATOM 0 HG22 THR A 11 -13.722 19.125 18.410 1.00 21.24 H new ATOM 0 HG23 THR A 11 -13.914 18.114 19.862 1.00 21.24 H new ATOM 179 N LEU A 12 -11.708 14.825 16.605 1.00 13.13 N ATOM 180 CA LEU A 12 -10.736 14.203 15.713 1.00 70.51 C ATOM 181 C LEU A 12 -11.435 13.471 14.572 1.00 2.31 C ATOM 182 O LEU A 12 -12.532 12.938 14.741 1.00 72.25 O ATOM 183 CB LEU A 12 -9.851 13.228 16.492 1.00 31.31 C ATOM 184 CG LEU A 12 -9.045 12.235 15.653 1.00 44.23 C ATOM 185 CD1 LEU A 12 -8.034 12.968 14.785 1.00 31.23 C ATOM 186 CD2 LEU A 12 -8.347 11.223 16.549 1.00 45.32 C ATOM 0 H LEU A 12 -12.450 14.201 16.922 1.00 13.13 H new ATOM 0 HA LEU A 12 -10.113 14.990 15.288 1.00 70.51 H new ATOM 0 HB2 LEU A 12 -9.156 13.806 17.101 1.00 31.31 H new ATOM 0 HB3 LEU A 12 -10.483 12.664 17.178 1.00 31.31 H new ATOM 0 HG LEU A 12 -9.733 11.698 15.000 1.00 44.23 H new ATOM 0 HD11 LEU A 12 -7.470 12.246 14.195 1.00 31.23 H new ATOM 0 HD12 LEU A 12 -8.557 13.653 14.117 1.00 31.23 H new ATOM 0 HD13 LEU A 12 -7.350 13.531 15.420 1.00 31.23 H new ATOM 0 HD21 LEU A 12 -7.778 10.525 15.935 1.00 45.32 H new ATOM 0 HD22 LEU A 12 -7.671 11.743 17.228 1.00 45.32 H new ATOM 0 HD23 LEU A 12 -9.091 10.675 17.127 1.00 45.32 H new ATOM 198 N LYS A 13 -10.792 13.447 13.410 1.00 52.41 N ATOM 199 CA LYS A 13 -11.348 12.778 12.240 1.00 33.25 C ATOM 200 C LYS A 13 -10.798 11.362 12.110 1.00 62.21 C ATOM 201 O LYS A 13 -9.870 10.978 12.820 1.00 61.54 O ATOM 202 CB LYS A 13 -11.035 13.577 10.973 1.00 15.33 C ATOM 203 CG LYS A 13 -9.552 13.841 10.772 1.00 21.25 C ATOM 204 CD LYS A 13 -9.173 15.247 11.207 1.00 30.31 C ATOM 205 CE LYS A 13 -9.528 16.275 10.143 1.00 3.24 C ATOM 206 NZ LYS A 13 -8.528 16.299 9.041 1.00 44.42 N1+ ATOM 0 H LYS A 13 -9.884 13.884 13.253 1.00 52.41 H new ATOM 0 HA LYS A 13 -12.429 12.718 12.366 1.00 33.25 H new ATOM 0 HB2 LYS A 13 -11.420 13.037 10.108 1.00 15.33 H new ATOM 0 HB3 LYS A 13 -11.563 14.530 11.014 1.00 15.33 H new ATOM 0 HG2 LYS A 13 -8.972 13.114 11.340 1.00 21.25 H new ATOM 0 HG3 LYS A 13 -9.296 13.702 9.722 1.00 21.25 H new ATOM 0 HD2 LYS A 13 -9.686 15.492 12.137 1.00 30.31 H new ATOM 0 HD3 LYS A 13 -8.103 15.289 11.413 1.00 30.31 H new ATOM 0 HE2 LYS A 13 -10.513 16.050 9.735 1.00 3.24 H new ATOM 0 HE3 LYS A 13 -9.590 17.263 10.599 1.00 3.24 H new ATOM 0 HZ1 LYS A 13 -8.805 17.012 8.336 1.00 44.42 H new ATOM 0 HZ2 LYS A 13 -7.592 16.539 9.426 1.00 44.42 H new ATOM 0 HZ3 LYS A 13 -8.487 15.363 8.589 1.00 44.42 H new ATOM 220 N GLY A 14 -11.377 10.588 11.195 1.00 52.12 N ATOM 221 CA GLY A 14 -10.929 9.223 10.988 1.00 23.22 C ATOM 222 C GLY A 14 -11.618 8.560 9.813 1.00 2.14 C ATOM 223 O GLY A 14 -12.826 8.707 9.629 1.00 65.40 O ATOM 0 H GLY A 14 -12.147 10.882 10.595 1.00 52.12 H new ATOM 0 HA2 GLY A 14 -9.851 9.218 10.824 1.00 23.22 H new ATOM 0 HA3 GLY A 14 -11.116 8.641 11.891 1.00 23.22 H new ATOM 227 N GLU A 15 -10.847 7.828 9.013 1.00 14.50 N ATOM 228 CA GLU A 15 -11.392 7.141 7.847 1.00 63.23 C ATOM 229 C GLU A 15 -10.311 6.328 7.141 1.00 22.40 C ATOM 230 O GLU A 15 -9.338 6.879 6.627 1.00 63.53 O ATOM 231 CB GLU A 15 -12.004 8.152 6.873 1.00 32.43 C ATOM 232 CG GLU A 15 -11.101 9.338 6.581 1.00 62.44 C ATOM 233 CD GLU A 15 -11.768 10.373 5.696 1.00 41.31 C ATOM 234 OE1 GLU A 15 -12.156 10.022 4.562 1.00 71.35 O ATOM 235 OE2 GLU A 15 -11.902 11.534 6.136 1.00 20.14 O1- ATOM 0 H GLU A 15 -9.845 7.696 9.151 1.00 14.50 H new ATOM 0 HA GLU A 15 -12.170 6.459 8.189 1.00 63.23 H new ATOM 0 HB2 GLU A 15 -12.239 7.646 5.937 1.00 32.43 H new ATOM 0 HB3 GLU A 15 -12.946 8.516 7.284 1.00 32.43 H new ATOM 0 HG2 GLU A 15 -10.805 9.805 7.520 1.00 62.44 H new ATOM 0 HG3 GLU A 15 -10.189 8.986 6.099 1.00 62.44 H new ATOM 242 N THR A 16 -10.490 5.011 7.121 1.00 22.52 N ATOM 243 CA THR A 16 -9.531 4.119 6.481 1.00 32.40 C ATOM 244 C THR A 16 -10.161 2.767 6.167 1.00 52.24 C ATOM 245 O THR A 16 -11.011 2.278 6.912 1.00 23.52 O ATOM 246 CB THR A 16 -8.289 3.901 7.366 1.00 13.15 C ATOM 247 OG1 THR A 16 -7.891 5.140 7.964 1.00 11.32 O ATOM 248 CG2 THR A 16 -7.137 3.333 6.551 1.00 11.44 C ATOM 0 H THR A 16 -11.290 4.538 7.541 1.00 22.52 H new ATOM 0 HA THR A 16 -9.226 4.599 5.551 1.00 32.40 H new ATOM 0 HB THR A 16 -8.547 3.187 8.148 1.00 13.15 H new ATOM 0 HG1 THR A 16 -8.063 5.875 7.339 1.00 11.32 H new ATOM 0 HG21 THR A 16 -6.271 3.188 7.197 1.00 11.44 H new ATOM 0 HG22 THR A 16 -7.433 2.377 6.120 1.00 11.44 H new ATOM 0 HG23 THR A 16 -6.880 4.027 5.751 1.00 11.44 H new ATOM 256 N THR A 17 -9.738 2.165 5.059 1.00 11.23 N ATOM 257 CA THR A 17 -10.262 0.869 4.647 1.00 14.12 C ATOM 258 C THR A 17 -9.229 -0.232 4.854 1.00 70.32 C ATOM 259 O THR A 17 -8.029 0.034 4.936 1.00 33.44 O ATOM 260 CB THR A 17 -10.693 0.882 3.168 1.00 71.03 C ATOM 261 OG1 THR A 17 -9.537 0.907 2.323 1.00 44.12 O ATOM 262 CG2 THR A 17 -11.573 2.087 2.871 1.00 3.43 C ATOM 0 H THR A 17 -9.034 2.555 4.432 1.00 11.23 H new ATOM 0 HA THR A 17 -11.134 0.667 5.270 1.00 14.12 H new ATOM 0 HB THR A 17 -11.268 -0.023 2.971 1.00 71.03 H new ATOM 0 HG1 THR A 17 -9.818 0.913 1.384 1.00 44.12 H new ATOM 0 HG21 THR A 17 -11.865 2.075 1.821 1.00 3.43 H new ATOM 0 HG22 THR A 17 -12.465 2.049 3.496 1.00 3.43 H new ATOM 0 HG23 THR A 17 -11.020 3.002 3.083 1.00 3.43 H new ATOM 270 N THR A 18 -9.701 -1.472 4.940 1.00 13.41 N ATOM 271 CA THR A 18 -8.819 -2.615 5.137 1.00 41.41 C ATOM 272 C THR A 18 -9.581 -3.928 5.005 1.00 32.04 C ATOM 273 O THR A 18 -10.646 -4.100 5.596 1.00 23.54 O ATOM 274 CB THR A 18 -8.138 -2.566 6.518 1.00 61.12 C ATOM 275 OG1 THR A 18 -7.198 -3.640 6.641 1.00 4.23 O ATOM 276 CG2 THR A 18 -9.169 -2.660 7.634 1.00 2.15 C ATOM 0 H THR A 18 -10.691 -1.710 4.876 1.00 13.41 H new ATOM 0 HA THR A 18 -8.056 -2.563 4.361 1.00 41.41 H new ATOM 0 HB THR A 18 -7.615 -1.614 6.605 1.00 61.12 H new ATOM 0 HG1 THR A 18 -6.769 -3.600 7.521 1.00 4.23 H new ATOM 0 HG21 THR A 18 -8.664 -2.623 8.599 1.00 2.15 H new ATOM 0 HG22 THR A 18 -9.866 -1.825 7.557 1.00 2.15 H new ATOM 0 HG23 THR A 18 -9.716 -3.599 7.546 1.00 2.15 H new ATOM 284 N GLU A 19 -9.027 -4.853 4.227 1.00 1.30 N ATOM 285 CA GLU A 19 -9.656 -6.152 4.018 1.00 15.24 C ATOM 286 C GLU A 19 -9.541 -7.019 5.268 1.00 21.24 C ATOM 287 O GLU A 19 -8.553 -6.947 5.997 1.00 40.14 O ATOM 288 CB GLU A 19 -9.017 -6.867 2.826 1.00 74.51 C ATOM 289 CG GLU A 19 -9.451 -8.316 2.682 1.00 54.53 C ATOM 290 CD GLU A 19 -9.472 -8.778 1.238 1.00 32.41 C ATOM 291 OE1 GLU A 19 -8.523 -9.479 0.826 1.00 43.23 O ATOM 292 OE2 GLU A 19 -10.435 -8.440 0.520 1.00 72.43 O1- ATOM 0 H GLU A 19 -8.144 -4.727 3.731 1.00 1.30 H new ATOM 0 HA GLU A 19 -10.713 -5.986 3.808 1.00 15.24 H new ATOM 0 HB2 GLU A 19 -9.269 -6.329 1.912 1.00 74.51 H new ATOM 0 HB3 GLU A 19 -7.933 -6.830 2.929 1.00 74.51 H new ATOM 0 HG2 GLU A 19 -8.775 -8.952 3.253 1.00 54.53 H new ATOM 0 HG3 GLU A 19 -10.445 -8.438 3.113 1.00 54.53 H new ATOM 299 N ALA A 20 -10.559 -7.840 5.507 1.00 5.32 N ATOM 300 CA ALA A 20 -10.573 -8.722 6.668 1.00 41.31 C ATOM 301 C ALA A 20 -11.216 -10.062 6.330 1.00 71.33 C ATOM 302 O ALA A 20 -12.215 -10.120 5.612 1.00 30.03 O ATOM 303 CB ALA A 20 -11.304 -8.060 7.826 1.00 53.42 C ATOM 0 H ALA A 20 -11.384 -7.913 4.912 1.00 5.32 H new ATOM 0 HA ALA A 20 -9.541 -8.908 6.965 1.00 41.31 H new ATOM 0 HB1 ALA A 20 -11.306 -8.730 8.686 1.00 53.42 H new ATOM 0 HB2 ALA A 20 -10.799 -7.131 8.092 1.00 53.42 H new ATOM 0 HB3 ALA A 20 -12.331 -7.844 7.532 1.00 53.42 H new ATOM 309 N VAL A 21 -10.638 -11.139 6.852 1.00 31.14 N ATOM 310 CA VAL A 21 -11.155 -12.480 6.605 1.00 60.33 C ATOM 311 C VAL A 21 -12.437 -12.727 7.393 1.00 54.12 C ATOM 312 O VAL A 21 -13.414 -13.252 6.859 1.00 12.20 O ATOM 313 CB VAL A 21 -10.120 -13.559 6.979 1.00 14.21 C ATOM 314 CG1 VAL A 21 -10.692 -14.949 6.749 1.00 72.30 C ATOM 315 CG2 VAL A 21 -8.838 -13.363 6.185 1.00 75.05 C ATOM 0 H VAL A 21 -9.811 -11.109 7.449 1.00 31.14 H new ATOM 0 HA VAL A 21 -11.368 -12.546 5.538 1.00 60.33 H new ATOM 0 HB VAL A 21 -9.883 -13.461 8.038 1.00 14.21 H new ATOM 0 HG11 VAL A 21 -9.947 -15.698 7.018 1.00 72.30 H new ATOM 0 HG12 VAL A 21 -11.581 -15.083 7.365 1.00 72.30 H new ATOM 0 HG13 VAL A 21 -10.958 -15.064 5.698 1.00 72.30 H new ATOM 0 HG21 VAL A 21 -8.118 -14.133 6.461 1.00 75.05 H new ATOM 0 HG22 VAL A 21 -9.055 -13.435 5.119 1.00 75.05 H new ATOM 0 HG23 VAL A 21 -8.421 -12.380 6.405 1.00 75.05 H new ATOM 325 N ASP A 22 -12.426 -12.346 8.665 1.00 21.41 N ATOM 326 CA ASP A 22 -13.589 -12.524 9.528 1.00 53.34 C ATOM 327 C ASP A 22 -13.769 -11.325 10.452 1.00 72.14 C ATOM 328 O ASP A 22 -13.021 -10.351 10.375 1.00 22.13 O ATOM 329 CB ASP A 22 -13.446 -13.804 10.353 1.00 33.12 C ATOM 330 CG ASP A 22 -14.777 -14.484 10.602 1.00 22.14 C ATOM 331 OD1 ASP A 22 -15.219 -15.262 9.730 1.00 55.43 O ATOM 332 OD2 ASP A 22 -15.378 -14.240 11.668 1.00 23.42 O1- ATOM 0 H ASP A 22 -11.624 -11.912 9.122 1.00 21.41 H new ATOM 0 HA ASP A 22 -14.472 -12.606 8.895 1.00 53.34 H new ATOM 0 HB2 ASP A 22 -12.780 -14.494 9.835 1.00 33.12 H new ATOM 0 HB3 ASP A 22 -12.978 -13.567 11.308 1.00 33.12 H new ATOM 337 N ALA A 23 -14.767 -11.402 11.326 1.00 70.44 N ATOM 338 CA ALA A 23 -15.045 -10.324 12.267 1.00 33.23 C ATOM 339 C ALA A 23 -13.914 -10.172 13.278 1.00 61.22 C ATOM 340 O ALA A 23 -13.758 -9.119 13.895 1.00 2.11 O ATOM 341 CB ALA A 23 -16.365 -10.573 12.980 1.00 15.02 C ATOM 0 H ALA A 23 -15.397 -12.201 11.402 1.00 70.44 H new ATOM 0 HA ALA A 23 -15.120 -9.394 11.704 1.00 33.23 H new ATOM 0 HB1 ALA A 23 -16.560 -9.760 13.680 1.00 15.02 H new ATOM 0 HB2 ALA A 23 -17.171 -10.622 12.247 1.00 15.02 H new ATOM 0 HB3 ALA A 23 -16.312 -11.516 13.525 1.00 15.02 H new ATOM 347 N ALA A 24 -13.128 -11.230 13.442 1.00 11.33 N ATOM 348 CA ALA A 24 -12.011 -11.214 14.379 1.00 2.34 C ATOM 349 C ALA A 24 -10.758 -10.639 13.727 1.00 25.32 C ATOM 350 O ALA A 24 -9.954 -9.974 14.382 1.00 1.02 O ATOM 351 CB ALA A 24 -11.739 -12.617 14.902 1.00 14.44 C ATOM 0 H ALA A 24 -13.244 -12.109 12.938 1.00 11.33 H new ATOM 0 HA ALA A 24 -12.281 -10.572 15.218 1.00 2.34 H new ATOM 0 HB1 ALA A 24 -10.903 -12.589 15.600 1.00 14.44 H new ATOM 0 HB2 ALA A 24 -12.626 -12.993 15.412 1.00 14.44 H new ATOM 0 HB3 ALA A 24 -11.494 -13.275 14.068 1.00 14.44 H new ATOM 357 N THR A 25 -10.596 -10.898 12.434 1.00 32.31 N ATOM 358 CA THR A 25 -9.440 -10.408 11.695 1.00 43.24 C ATOM 359 C THR A 25 -9.249 -8.910 11.902 1.00 13.41 C ATOM 360 O THR A 25 -8.126 -8.433 12.059 1.00 73.23 O ATOM 361 CB THR A 25 -9.575 -10.691 10.186 1.00 31.24 C ATOM 362 OG1 THR A 25 -9.647 -12.104 9.958 1.00 53.14 O ATOM 363 CG2 THR A 25 -8.399 -10.108 9.417 1.00 62.42 C ATOM 0 H THR A 25 -11.252 -11.445 11.876 1.00 32.31 H new ATOM 0 HA THR A 25 -8.571 -10.940 12.081 1.00 43.24 H new ATOM 0 HB THR A 25 -10.490 -10.218 9.831 1.00 31.24 H new ATOM 0 HG1 THR A 25 -8.770 -12.434 9.672 1.00 53.14 H new ATOM 0 HG21 THR A 25 -8.517 -10.321 8.355 1.00 62.42 H new ATOM 0 HG22 THR A 25 -8.364 -9.029 9.569 1.00 62.42 H new ATOM 0 HG23 THR A 25 -7.472 -10.556 9.776 1.00 62.42 H new ATOM 371 N ALA A 26 -10.354 -8.171 11.903 1.00 63.14 N ATOM 372 CA ALA A 26 -10.309 -6.727 12.095 1.00 13.33 C ATOM 373 C ALA A 26 -10.140 -6.374 13.569 1.00 72.14 C ATOM 374 O ALA A 26 -9.641 -5.302 13.906 1.00 44.40 O ATOM 375 CB ALA A 26 -11.566 -6.081 11.535 1.00 71.03 C ATOM 0 H ALA A 26 -11.292 -8.550 11.773 1.00 63.14 H new ATOM 0 HA ALA A 26 -9.445 -6.340 11.555 1.00 13.33 H new ATOM 0 HB1 ALA A 26 -11.519 -5.002 11.685 1.00 71.03 H new ATOM 0 HB2 ALA A 26 -11.642 -6.296 10.469 1.00 71.03 H new ATOM 0 HB3 ALA A 26 -12.440 -6.481 12.049 1.00 71.03 H new ATOM 381 N GLU A 27 -10.562 -7.284 14.442 1.00 12.13 N ATOM 382 CA GLU A 27 -10.458 -7.066 15.880 1.00 20.51 C ATOM 383 C GLU A 27 -9.032 -7.310 16.367 1.00 41.13 C ATOM 384 O GLU A 27 -8.555 -6.644 17.286 1.00 13.20 O ATOM 385 CB GLU A 27 -11.427 -7.984 16.629 1.00 71.14 C ATOM 386 CG GLU A 27 -11.158 -8.066 18.122 1.00 52.10 C ATOM 387 CD GLU A 27 -12.340 -8.614 18.899 1.00 61.20 C ATOM 388 OE1 GLU A 27 -13.392 -7.942 18.929 1.00 65.13 O ATOM 389 OE2 GLU A 27 -12.212 -9.714 19.475 1.00 64.23 O1- ATOM 0 H GLU A 27 -10.978 -8.177 14.179 1.00 12.13 H new ATOM 0 HA GLU A 27 -10.720 -6.028 16.083 1.00 20.51 H new ATOM 0 HB2 GLU A 27 -12.445 -7.629 16.471 1.00 71.14 H new ATOM 0 HB3 GLU A 27 -11.368 -8.985 16.202 1.00 71.14 H new ATOM 0 HG2 GLU A 27 -10.288 -8.699 18.296 1.00 52.10 H new ATOM 0 HG3 GLU A 27 -10.910 -7.073 18.498 1.00 52.10 H new ATOM 396 N LYS A 28 -8.357 -8.270 15.743 1.00 13.41 N ATOM 397 CA LYS A 28 -6.985 -8.603 16.110 1.00 75.42 C ATOM 398 C LYS A 28 -5.998 -7.657 15.436 1.00 11.53 C ATOM 399 O LYS A 28 -4.885 -7.455 15.924 1.00 51.34 O ATOM 400 CB LYS A 28 -6.669 -10.049 15.722 1.00 40.34 C ATOM 401 CG LYS A 28 -6.430 -10.241 14.235 1.00 71.24 C ATOM 402 CD LYS A 28 -4.948 -10.334 13.915 1.00 62.53 C ATOM 403 CE LYS A 28 -4.708 -10.977 12.558 1.00 52.04 C ATOM 404 NZ LYS A 28 -5.047 -10.055 11.439 1.00 2.51 N1+ ATOM 0 H LYS A 28 -8.738 -8.831 14.981 1.00 13.41 H new ATOM 0 HA LYS A 28 -6.886 -8.493 17.190 1.00 75.42 H new ATOM 0 HB2 LYS A 28 -5.786 -10.378 16.269 1.00 40.34 H new ATOM 0 HB3 LYS A 28 -7.494 -10.689 16.034 1.00 40.34 H new ATOM 0 HG2 LYS A 28 -6.933 -11.148 13.899 1.00 71.24 H new ATOM 0 HG3 LYS A 28 -6.870 -9.410 13.685 1.00 71.24 H new ATOM 0 HD2 LYS A 28 -4.509 -9.336 13.928 1.00 62.53 H new ATOM 0 HD3 LYS A 28 -4.444 -10.915 14.688 1.00 62.53 H new ATOM 0 HE2 LYS A 28 -3.663 -11.276 12.478 1.00 52.04 H new ATOM 0 HE3 LYS A 28 -5.307 -11.884 12.475 1.00 52.04 H new ATOM 0 HZ1 LYS A 28 -4.870 -10.531 10.531 1.00 2.51 H new ATOM 0 HZ2 LYS A 28 -6.051 -9.789 11.500 1.00 2.51 H new ATOM 0 HZ3 LYS A 28 -4.458 -9.200 11.503 1.00 2.51 H new ATOM 418 N VAL A 29 -6.411 -7.076 14.315 1.00 20.31 N ATOM 419 CA VAL A 29 -5.563 -6.149 13.576 1.00 31.12 C ATOM 420 C VAL A 29 -5.686 -4.732 14.127 1.00 21.11 C ATOM 421 O VAL A 29 -4.788 -3.908 13.956 1.00 45.34 O ATOM 422 CB VAL A 29 -5.917 -6.137 12.076 1.00 31.52 C ATOM 423 CG1 VAL A 29 -7.128 -5.252 11.820 1.00 21.12 C ATOM 424 CG2 VAL A 29 -4.725 -5.676 11.252 1.00 22.55 C ATOM 0 H VAL A 29 -7.329 -7.231 13.898 1.00 20.31 H new ATOM 0 HA VAL A 29 -4.536 -6.495 13.697 1.00 31.12 H new ATOM 0 HB VAL A 29 -6.169 -7.153 11.771 1.00 31.52 H new ATOM 0 HG11 VAL A 29 -7.363 -5.256 10.756 1.00 21.12 H new ATOM 0 HG12 VAL A 29 -7.982 -5.632 12.381 1.00 21.12 H new ATOM 0 HG13 VAL A 29 -6.908 -4.233 12.139 1.00 21.12 H new ATOM 0 HG21 VAL A 29 -4.992 -5.673 10.195 1.00 22.55 H new ATOM 0 HG22 VAL A 29 -4.440 -4.669 11.557 1.00 22.55 H new ATOM 0 HG23 VAL A 29 -3.887 -6.355 11.413 1.00 22.55 H new ATOM 434 N PHE A 30 -6.805 -4.457 14.788 1.00 40.52 N ATOM 435 CA PHE A 30 -7.047 -3.140 15.365 1.00 51.54 C ATOM 436 C PHE A 30 -6.204 -2.931 16.620 1.00 75.41 C ATOM 437 O PHE A 30 -5.897 -1.799 16.996 1.00 44.42 O ATOM 438 CB PHE A 30 -8.531 -2.971 15.702 1.00 13.42 C ATOM 439 CG PHE A 30 -9.267 -2.088 14.735 1.00 71.25 C ATOM 440 CD1 PHE A 30 -8.778 -0.835 14.409 1.00 40.22 C ATOM 441 CD2 PHE A 30 -10.451 -2.514 14.152 1.00 12.40 C ATOM 442 CE1 PHE A 30 -9.453 -0.020 13.520 1.00 13.41 C ATOM 443 CE2 PHE A 30 -11.130 -1.704 13.262 1.00 65.12 C ATOM 444 CZ PHE A 30 -10.632 -0.455 12.947 1.00 53.43 C ATOM 0 H PHE A 30 -7.558 -5.128 14.937 1.00 40.52 H new ATOM 0 HA PHE A 30 -6.761 -2.391 14.627 1.00 51.54 H new ATOM 0 HB2 PHE A 30 -9.006 -3.952 15.720 1.00 13.42 H new ATOM 0 HB3 PHE A 30 -8.623 -2.554 16.705 1.00 13.42 H new ATOM 0 HD1 PHE A 30 -7.857 -0.490 14.855 1.00 40.22 H new ATOM 0 HD2 PHE A 30 -10.846 -3.489 14.396 1.00 12.40 H new ATOM 0 HE1 PHE A 30 -9.059 0.955 13.274 1.00 13.41 H new ATOM 0 HE2 PHE A 30 -12.050 -2.048 12.813 1.00 65.12 H new ATOM 0 HZ PHE A 30 -11.163 0.180 12.254 1.00 53.43 H new ATOM 454 N LYS A 31 -5.831 -4.032 17.264 1.00 50.12 N ATOM 455 CA LYS A 31 -5.022 -3.972 18.475 1.00 43.21 C ATOM 456 C LYS A 31 -3.775 -3.123 18.256 1.00 22.14 C ATOM 457 O LYS A 31 -3.263 -2.504 19.189 1.00 12.10 O ATOM 458 CB LYS A 31 -4.621 -5.383 18.915 1.00 74.23 C ATOM 459 CG LYS A 31 -3.546 -6.009 18.044 1.00 72.11 C ATOM 460 CD LYS A 31 -2.156 -5.746 18.598 1.00 23.52 C ATOM 461 CE LYS A 31 -1.161 -6.797 18.131 1.00 2.31 C ATOM 462 NZ LYS A 31 -1.086 -7.948 19.073 1.00 3.21 N1+ ATOM 0 H LYS A 31 -6.076 -4.976 16.967 1.00 50.12 H new ATOM 0 HA LYS A 31 -5.621 -3.509 19.259 1.00 43.21 H new ATOM 0 HB2 LYS A 31 -4.266 -5.346 19.945 1.00 74.23 H new ATOM 0 HB3 LYS A 31 -5.504 -6.023 18.904 1.00 74.23 H new ATOM 0 HG2 LYS A 31 -3.713 -7.084 17.974 1.00 72.11 H new ATOM 0 HG3 LYS A 31 -3.617 -5.609 17.033 1.00 72.11 H new ATOM 0 HD2 LYS A 31 -1.819 -4.759 18.283 1.00 23.52 H new ATOM 0 HD3 LYS A 31 -2.193 -5.737 19.687 1.00 23.52 H new ATOM 0 HE2 LYS A 31 -1.448 -7.155 17.142 1.00 2.31 H new ATOM 0 HE3 LYS A 31 -0.174 -6.344 18.032 1.00 2.31 H new ATOM 0 HZ1 LYS A 31 -0.397 -8.642 18.719 1.00 3.21 H new ATOM 0 HZ2 LYS A 31 -0.787 -7.611 20.010 1.00 3.21 H new ATOM 0 HZ3 LYS A 31 -2.021 -8.396 19.149 1.00 3.21 H new ATOM 476 N GLN A 32 -3.291 -3.099 17.018 1.00 74.44 N ATOM 477 CA GLN A 32 -2.104 -2.324 16.677 1.00 71.41 C ATOM 478 C GLN A 32 -2.469 -0.876 16.364 1.00 34.53 C ATOM 479 O GLN A 32 -1.679 0.038 16.598 1.00 74.42 O ATOM 480 CB GLN A 32 -1.386 -2.951 15.481 1.00 63.33 C ATOM 481 CG GLN A 32 -0.091 -2.246 15.112 1.00 50.55 C ATOM 482 CD GLN A 32 1.046 -2.581 16.058 1.00 32.25 C ATOM 483 OE1 GLN A 32 1.805 -3.522 15.827 1.00 41.13 O ATOM 484 NE2 GLN A 32 1.170 -1.809 17.131 1.00 41.40 N ATOM 0 H GLN A 32 -3.702 -3.607 16.235 1.00 74.44 H new ATOM 0 HA GLN A 32 -1.436 -2.333 17.538 1.00 71.41 H new ATOM 0 HB2 GLN A 32 -1.170 -3.996 15.704 1.00 63.33 H new ATOM 0 HB3 GLN A 32 -2.054 -2.940 14.620 1.00 63.33 H new ATOM 0 HG2 GLN A 32 0.193 -2.523 14.097 1.00 50.55 H new ATOM 0 HG3 GLN A 32 -0.255 -1.168 15.114 1.00 50.55 H new ATOM 0 HE21 GLN A 32 0.518 -1.039 17.284 1.00 41.40 H new ATOM 0 HE22 GLN A 32 1.917 -1.986 17.803 1.00 41.40 H new ATOM 493 N TYR A 33 -3.671 -0.677 15.834 1.00 74.02 N ATOM 494 CA TYR A 33 -4.140 0.659 15.486 1.00 35.31 C ATOM 495 C TYR A 33 -4.501 1.453 16.738 1.00 72.35 C ATOM 496 O TYR A 33 -4.116 2.614 16.882 1.00 4.44 O ATOM 497 CB TYR A 33 -5.353 0.571 14.558 1.00 61.32 C ATOM 498 CG TYR A 33 -4.998 0.637 13.090 1.00 42.35 C ATOM 499 CD1 TYR A 33 -4.216 -0.348 12.498 1.00 32.34 C ATOM 500 CD2 TYR A 33 -5.444 1.684 12.294 1.00 31.34 C ATOM 501 CE1 TYR A 33 -3.888 -0.291 11.158 1.00 21.04 C ATOM 502 CE2 TYR A 33 -5.123 1.748 10.952 1.00 31.12 C ATOM 503 CZ TYR A 33 -4.345 0.759 10.389 1.00 64.22 C ATOM 504 OH TYR A 33 -4.022 0.820 9.052 1.00 14.15 O ATOM 0 H TYR A 33 -4.338 -1.423 15.636 1.00 74.02 H new ATOM 0 HA TYR A 33 -3.332 1.177 14.969 1.00 35.31 H new ATOM 0 HB2 TYR A 33 -5.883 -0.361 14.754 1.00 61.32 H new ATOM 0 HB3 TYR A 33 -6.040 1.384 14.794 1.00 61.32 H new ATOM 0 HD1 TYR A 33 -3.859 -1.173 13.097 1.00 32.34 H new ATOM 0 HD2 TYR A 33 -6.052 2.462 12.732 1.00 31.34 H new ATOM 0 HE1 TYR A 33 -3.277 -1.064 10.715 1.00 21.04 H new ATOM 0 HE2 TYR A 33 -5.480 2.569 10.347 1.00 31.12 H new ATOM 0 HH TYR A 33 -4.423 1.621 8.655 1.00 14.15 H new ATOM 514 N PHE A 34 -5.240 0.819 17.641 1.00 54.12 N ATOM 515 CA PHE A 34 -5.653 1.464 18.881 1.00 70.20 C ATOM 516 C PHE A 34 -4.444 1.995 19.647 1.00 12.23 C ATOM 517 O PHE A 34 -4.542 2.981 20.377 1.00 4.21 O ATOM 518 CB PHE A 34 -6.434 0.482 19.757 1.00 75.32 C ATOM 519 CG PHE A 34 -7.885 0.374 19.387 1.00 40.04 C ATOM 520 CD1 PHE A 34 -8.411 -0.827 18.934 1.00 71.45 C ATOM 521 CD2 PHE A 34 -8.725 1.471 19.490 1.00 24.52 C ATOM 522 CE1 PHE A 34 -9.746 -0.931 18.593 1.00 2.34 C ATOM 523 CE2 PHE A 34 -10.061 1.373 19.151 1.00 73.32 C ATOM 524 CZ PHE A 34 -10.572 0.171 18.700 1.00 32.30 C ATOM 0 H PHE A 34 -5.566 -0.142 17.537 1.00 54.12 H new ATOM 0 HA PHE A 34 -6.298 2.305 18.626 1.00 70.20 H new ATOM 0 HB2 PHE A 34 -5.974 -0.503 19.684 1.00 75.32 H new ATOM 0 HB3 PHE A 34 -6.355 0.794 20.798 1.00 75.32 H new ATOM 0 HD1 PHE A 34 -7.769 -1.691 18.847 1.00 71.45 H new ATOM 0 HD2 PHE A 34 -8.331 2.414 19.839 1.00 24.52 H new ATOM 0 HE1 PHE A 34 -10.143 -1.873 18.243 1.00 2.34 H new ATOM 0 HE2 PHE A 34 -10.705 2.235 19.238 1.00 73.32 H new ATOM 0 HZ PHE A 34 -11.615 0.093 18.432 1.00 32.30 H new ATOM 534 N ASN A 35 -3.304 1.333 19.475 1.00 74.45 N ATOM 535 CA ASN A 35 -2.077 1.737 20.150 1.00 21.43 C ATOM 536 C ASN A 35 -1.463 2.961 19.477 1.00 11.32 C ATOM 537 O ASN A 35 -0.739 3.731 20.107 1.00 50.20 O ATOM 538 CB ASN A 35 -1.070 0.585 20.154 1.00 33.32 C ATOM 539 CG ASN A 35 0.305 1.019 20.622 1.00 52.43 C ATOM 540 OD1 ASN A 35 0.457 1.564 21.716 1.00 61.33 O ATOM 541 ND2 ASN A 35 1.316 0.781 19.793 1.00 62.23 N ATOM 0 H ASN A 35 -3.205 0.515 18.874 1.00 74.45 H new ATOM 0 HA ASN A 35 -2.327 1.997 21.179 1.00 21.43 H new ATOM 0 HB2 ASN A 35 -1.436 -0.212 20.802 1.00 33.32 H new ATOM 0 HB3 ASN A 35 -0.994 0.169 19.149 1.00 33.32 H new ATOM 0 HD21 ASN A 35 2.264 1.053 20.054 1.00 62.23 H new ATOM 0 HD22 ASN A 35 1.144 0.327 18.896 1.00 62.23 H new ATOM 548 N ASP A 36 -1.758 3.132 18.193 1.00 62.32 N ATOM 549 CA ASP A 36 -1.236 4.263 17.434 1.00 21.14 C ATOM 550 C ASP A 36 -1.945 5.556 17.829 1.00 22.02 C ATOM 551 O ASP A 36 -1.344 6.629 17.829 1.00 2.42 O ATOM 552 CB ASP A 36 -1.400 4.017 15.933 1.00 61.34 C ATOM 553 CG ASP A 36 -0.345 4.730 15.111 1.00 0.33 C ATOM 554 OD1 ASP A 36 0.686 4.101 14.791 1.00 64.02 O ATOM 555 OD2 ASP A 36 -0.550 5.918 14.786 1.00 65.12 O1- ATOM 0 H ASP A 36 -2.355 2.503 17.656 1.00 62.32 H new ATOM 0 HA ASP A 36 -0.176 4.365 17.665 1.00 21.14 H new ATOM 0 HB2 ASP A 36 -1.348 2.946 15.735 1.00 61.34 H new ATOM 0 HB3 ASP A 36 -2.389 4.352 15.619 1.00 61.34 H new ATOM 560 N ASN A 37 -3.226 5.443 18.164 1.00 4.40 N ATOM 561 CA ASN A 37 -4.016 6.603 18.560 1.00 42.21 C ATOM 562 C ASN A 37 -4.085 6.722 20.080 1.00 43.41 C ATOM 563 O ASN A 37 -4.358 7.795 20.617 1.00 10.41 O ATOM 564 CB ASN A 37 -5.428 6.506 17.980 1.00 32.10 C ATOM 565 CG ASN A 37 -5.446 5.873 16.602 1.00 30.40 C ATOM 566 OD1 ASN A 37 -4.597 6.170 15.760 1.00 14.11 O ATOM 567 ND2 ASN A 37 -6.415 4.996 16.366 1.00 74.31 N ATOM 0 H ASN A 37 -3.739 4.561 18.169 1.00 4.40 H new ATOM 0 HA ASN A 37 -3.529 7.495 18.166 1.00 42.21 H new ATOM 0 HB2 ASN A 37 -6.055 5.921 18.653 1.00 32.10 H new ATOM 0 HB3 ASN A 37 -5.864 7.503 17.924 1.00 32.10 H new ATOM 0 HD21 ASN A 37 -6.478 4.538 15.457 1.00 74.31 H new ATOM 0 HD22 ASN A 37 -7.097 4.781 17.094 1.00 74.31 H new ATOM 574 N GLY A 38 -3.837 5.611 20.767 1.00 50.50 N ATOM 575 CA GLY A 38 -3.876 5.611 22.217 1.00 45.35 C ATOM 576 C GLY A 38 -5.269 5.857 22.760 1.00 30.52 C ATOM 577 O GLY A 38 -5.432 6.260 23.913 1.00 75.43 O ATOM 0 H GLY A 38 -3.610 4.711 20.345 1.00 50.50 H new ATOM 0 HA2 GLY A 38 -3.509 4.654 22.587 1.00 45.35 H new ATOM 0 HA3 GLY A 38 -3.201 6.379 22.595 1.00 45.35 H new ATOM 581 N LEU A 39 -6.277 5.616 21.929 1.00 25.11 N ATOM 582 CA LEU A 39 -7.665 5.816 22.332 1.00 40.11 C ATOM 583 C LEU A 39 -8.351 4.480 22.600 1.00 75.11 C ATOM 584 O LEU A 39 -8.038 3.472 21.966 1.00 62.22 O ATOM 585 CB LEU A 39 -8.425 6.584 21.249 1.00 53.20 C ATOM 586 CG LEU A 39 -7.985 8.030 21.017 1.00 5.44 C ATOM 587 CD1 LEU A 39 -8.697 8.619 19.810 1.00 62.31 C ATOM 588 CD2 LEU A 39 -8.247 8.872 22.258 1.00 34.32 C ATOM 0 H LEU A 39 -6.160 5.282 20.972 1.00 25.11 H new ATOM 0 HA LEU A 39 -7.670 6.398 23.253 1.00 40.11 H new ATOM 0 HB2 LEU A 39 -8.327 6.040 20.309 1.00 53.20 H new ATOM 0 HB3 LEU A 39 -9.484 6.585 21.508 1.00 53.20 H new ATOM 0 HG LEU A 39 -6.913 8.036 20.817 1.00 5.44 H new ATOM 0 HD11 LEU A 39 -8.371 9.648 19.661 1.00 62.31 H new ATOM 0 HD12 LEU A 39 -8.458 8.031 18.924 1.00 62.31 H new ATOM 0 HD13 LEU A 39 -9.774 8.601 19.978 1.00 62.31 H new ATOM 0 HD21 LEU A 39 -7.928 9.898 22.075 1.00 34.32 H new ATOM 0 HD22 LEU A 39 -9.312 8.859 22.488 1.00 34.32 H new ATOM 0 HD23 LEU A 39 -7.689 8.463 23.100 1.00 34.32 H new ATOM 600 N ASP A 40 -9.288 4.481 23.542 1.00 43.32 N ATOM 601 CA ASP A 40 -10.022 3.271 23.892 1.00 44.34 C ATOM 602 C ASP A 40 -11.477 3.369 23.445 1.00 52.01 C ATOM 603 O ASP A 40 -12.262 4.126 24.014 1.00 74.15 O ATOM 604 CB ASP A 40 -9.954 3.026 25.400 1.00 71.15 C ATOM 605 CG ASP A 40 -10.093 4.305 26.201 1.00 11.14 C ATOM 606 OD1 ASP A 40 -9.058 4.943 26.488 1.00 71.55 O ATOM 607 OD2 ASP A 40 -11.238 4.670 26.541 1.00 2.32 O1- ATOM 0 H ASP A 40 -9.557 5.307 24.077 1.00 43.32 H new ATOM 0 HA ASP A 40 -9.558 2.432 23.374 1.00 44.34 H new ATOM 0 HB2 ASP A 40 -10.744 2.332 25.688 1.00 71.15 H new ATOM 0 HB3 ASP A 40 -9.005 2.548 25.645 1.00 71.15 H new ATOM 612 N GLY A 41 -11.830 2.598 22.421 1.00 70.31 N ATOM 613 CA GLY A 41 -13.190 2.613 21.914 1.00 3.21 C ATOM 614 C GLY A 41 -13.623 1.264 21.375 1.00 41.40 C ATOM 615 O GLY A 41 -12.846 0.310 21.375 1.00 24.11 O ATOM 0 H GLY A 41 -11.198 1.963 21.933 1.00 70.31 H new ATOM 0 HA2 GLY A 41 -13.868 2.917 22.711 1.00 3.21 H new ATOM 0 HA3 GLY A 41 -13.272 3.360 21.124 1.00 3.21 H new ATOM 619 N GLU A 42 -14.868 1.185 20.914 1.00 65.25 N ATOM 620 CA GLU A 42 -15.402 -0.059 20.371 1.00 61.41 C ATOM 621 C GLU A 42 -15.698 0.081 18.881 1.00 72.24 C ATOM 622 O GLU A 42 -15.853 1.190 18.370 1.00 50.54 O ATOM 623 CB GLU A 42 -16.675 -0.461 21.120 1.00 41.45 C ATOM 624 CG GLU A 42 -16.472 -0.635 22.615 1.00 12.05 C ATOM 625 CD GLU A 42 -17.236 -1.821 23.173 1.00 53.55 C ATOM 626 OE1 GLU A 42 -16.698 -2.948 23.124 1.00 75.21 O ATOM 627 OE2 GLU A 42 -18.369 -1.623 23.657 1.00 40.42 O1- ATOM 0 H GLU A 42 -15.524 1.966 20.906 1.00 65.25 H new ATOM 0 HA GLU A 42 -14.650 -0.837 20.502 1.00 61.41 H new ATOM 0 HB2 GLU A 42 -17.440 0.297 20.952 1.00 41.45 H new ATOM 0 HB3 GLU A 42 -17.053 -1.394 20.702 1.00 41.45 H new ATOM 0 HG2 GLU A 42 -15.409 -0.762 22.821 1.00 12.05 H new ATOM 0 HG3 GLU A 42 -16.790 0.272 23.129 1.00 12.05 H new ATOM 634 N TRP A 43 -15.775 -1.051 18.191 1.00 2.13 N ATOM 635 CA TRP A 43 -16.052 -1.056 16.759 1.00 32.13 C ATOM 636 C TRP A 43 -17.197 -2.007 16.429 1.00 65.54 C ATOM 637 O TRP A 43 -17.244 -3.134 16.925 1.00 34.44 O ATOM 638 CB TRP A 43 -14.799 -1.455 15.978 1.00 2.11 C ATOM 639 CG TRP A 43 -14.485 -2.918 16.067 1.00 72.11 C ATOM 640 CD1 TRP A 43 -13.978 -3.583 17.147 1.00 11.22 C ATOM 641 CD2 TRP A 43 -14.654 -3.895 15.034 1.00 31.04 C ATOM 642 NE1 TRP A 43 -13.822 -4.914 16.848 1.00 34.11 N ATOM 643 CE2 TRP A 43 -14.231 -5.132 15.559 1.00 63.20 C ATOM 644 CE3 TRP A 43 -15.124 -3.846 13.720 1.00 0.43 C ATOM 645 CZ2 TRP A 43 -14.263 -6.306 14.812 1.00 22.25 C ATOM 646 CZ3 TRP A 43 -15.156 -5.013 12.980 1.00 32.11 C ATOM 647 CH2 TRP A 43 -14.728 -6.230 13.528 1.00 52.11 C ATOM 0 H TRP A 43 -15.650 -1.977 18.600 1.00 2.13 H new ATOM 0 HA TRP A 43 -16.347 -0.048 16.468 1.00 32.13 H new ATOM 0 HB2 TRP A 43 -14.930 -1.182 14.931 1.00 2.11 H new ATOM 0 HB3 TRP A 43 -13.949 -0.885 16.353 1.00 2.11 H new ATOM 0 HD1 TRP A 43 -13.736 -3.129 18.096 1.00 11.22 H new ATOM 0 HE1 TRP A 43 -13.460 -5.625 17.483 1.00 34.11 H new ATOM 0 HE3 TRP A 43 -15.457 -2.913 13.290 1.00 0.43 H new ATOM 0 HZ2 TRP A 43 -13.932 -7.244 15.232 1.00 22.25 H new ATOM 0 HZ3 TRP A 43 -15.517 -4.987 11.962 1.00 32.11 H new ATOM 0 HH2 TRP A 43 -14.766 -7.125 12.925 1.00 52.11 H new ATOM 658 N THR A 44 -18.118 -1.549 15.588 1.00 35.22 N ATOM 659 CA THR A 44 -19.263 -2.359 15.192 1.00 12.12 C ATOM 660 C THR A 44 -18.964 -3.151 13.924 1.00 1.10 C ATOM 661 O THR A 44 -18.039 -2.824 13.180 1.00 62.10 O ATOM 662 CB THR A 44 -20.513 -1.490 14.957 1.00 1.54 C ATOM 663 OG1 THR A 44 -20.580 -0.454 15.944 1.00 5.13 O ATOM 664 CG2 THR A 44 -21.777 -2.334 15.013 1.00 1.40 C ATOM 0 H THR A 44 -18.093 -0.620 15.167 1.00 35.22 H new ATOM 0 HA THR A 44 -19.459 -3.050 16.012 1.00 12.12 H new ATOM 0 HB THR A 44 -20.438 -1.043 13.966 1.00 1.54 H new ATOM 0 HG1 THR A 44 -21.393 0.076 15.807 1.00 5.13 H new ATOM 0 HG21 THR A 44 -22.646 -1.699 14.844 1.00 1.40 H new ATOM 0 HG22 THR A 44 -21.735 -3.104 14.242 1.00 1.40 H new ATOM 0 HG23 THR A 44 -21.857 -2.805 15.993 1.00 1.40 H new ATOM 672 N TYR A 45 -19.752 -4.194 13.685 1.00 71.21 N ATOM 673 CA TYR A 45 -19.570 -5.035 12.507 1.00 50.22 C ATOM 674 C TYR A 45 -20.826 -5.037 11.641 1.00 11.11 C ATOM 675 O TYR A 45 -21.862 -5.573 12.033 1.00 32.41 O ATOM 676 CB TYR A 45 -19.220 -6.464 12.924 1.00 42.23 C ATOM 677 CG TYR A 45 -20.072 -6.989 14.059 1.00 1.03 C ATOM 678 CD1 TYR A 45 -21.202 -7.758 13.807 1.00 2.14 C ATOM 679 CD2 TYR A 45 -19.746 -6.716 15.381 1.00 73.12 C ATOM 680 CE1 TYR A 45 -21.982 -8.239 14.839 1.00 22.15 C ATOM 681 CE2 TYR A 45 -20.521 -7.195 16.421 1.00 63.35 C ATOM 682 CZ TYR A 45 -21.638 -7.955 16.144 1.00 2.03 C ATOM 683 OH TYR A 45 -22.413 -8.432 17.177 1.00 74.15 O ATOM 0 H TYR A 45 -20.522 -4.477 14.291 1.00 71.21 H new ATOM 0 HA TYR A 45 -18.748 -4.624 11.921 1.00 50.22 H new ATOM 0 HB2 TYR A 45 -19.331 -7.123 12.063 1.00 42.23 H new ATOM 0 HB3 TYR A 45 -18.172 -6.501 13.220 1.00 42.23 H new ATOM 0 HD1 TYR A 45 -21.474 -7.983 12.786 1.00 2.14 H new ATOM 0 HD2 TYR A 45 -18.873 -6.120 15.600 1.00 73.12 H new ATOM 0 HE1 TYR A 45 -22.857 -8.835 14.626 1.00 22.15 H new ATOM 0 HE2 TYR A 45 -20.253 -6.975 17.444 1.00 63.35 H new ATOM 0 HH TYR A 45 -22.032 -8.143 18.032 1.00 74.15 H new ATOM 693 N ASP A 46 -20.723 -4.437 10.461 1.00 55.01 N ATOM 694 CA ASP A 46 -21.849 -4.371 9.536 1.00 30.22 C ATOM 695 C ASP A 46 -21.497 -5.026 8.204 1.00 24.40 C ATOM 696 O ASP A 46 -20.967 -4.375 7.303 1.00 75.35 O ATOM 697 CB ASP A 46 -22.267 -2.917 9.310 1.00 4.11 C ATOM 698 CG ASP A 46 -22.093 -2.065 10.553 1.00 63.30 C ATOM 699 OD1 ASP A 46 -21.655 -0.903 10.419 1.00 43.02 O ATOM 700 OD2 ASP A 46 -22.396 -2.560 11.658 1.00 32.51 O1- ATOM 0 H ASP A 46 -19.872 -3.989 10.122 1.00 55.01 H new ATOM 0 HA ASP A 46 -22.683 -4.915 9.978 1.00 30.22 H new ATOM 0 HB2 ASP A 46 -21.676 -2.494 8.497 1.00 4.11 H new ATOM 0 HB3 ASP A 46 -23.310 -2.886 8.995 1.00 4.11 H new ATOM 705 N ASP A 47 -21.794 -6.314 8.087 1.00 64.35 N ATOM 706 CA ASP A 47 -21.510 -7.057 6.864 1.00 64.05 C ATOM 707 C ASP A 47 -22.506 -6.700 5.766 1.00 73.54 C ATOM 708 O ASP A 47 -22.225 -6.866 4.581 1.00 11.45 O ATOM 709 CB ASP A 47 -21.549 -8.562 7.136 1.00 74.42 C ATOM 710 CG ASP A 47 -20.391 -9.297 6.489 1.00 32.32 C ATOM 711 OD1 ASP A 47 -20.498 -9.636 5.292 1.00 63.11 O ATOM 712 OD2 ASP A 47 -19.378 -9.532 7.180 1.00 50.20 O1- ATOM 0 H ASP A 47 -22.232 -6.867 8.824 1.00 64.35 H new ATOM 0 HA ASP A 47 -20.511 -6.782 6.525 1.00 64.05 H new ATOM 0 HB2 ASP A 47 -21.529 -8.735 8.212 1.00 74.42 H new ATOM 0 HB3 ASP A 47 -22.488 -8.971 6.765 1.00 74.42 H new ATOM 717 N ALA A 48 -23.672 -6.207 6.171 1.00 23.23 N ATOM 718 CA ALA A 48 -24.711 -5.825 5.221 1.00 0.22 C ATOM 719 C ALA A 48 -24.186 -4.807 4.214 1.00 50.12 C ATOM 720 O ALA A 48 -24.657 -4.744 3.078 1.00 14.31 O ATOM 721 CB ALA A 48 -25.920 -5.267 5.958 1.00 22.11 C ATOM 0 H ALA A 48 -23.921 -6.063 7.150 1.00 23.23 H new ATOM 0 HA ALA A 48 -25.014 -6.717 4.672 1.00 0.22 H new ATOM 0 HB1 ALA A 48 -26.688 -4.986 5.237 1.00 22.11 H new ATOM 0 HB2 ALA A 48 -26.316 -6.025 6.633 1.00 22.11 H new ATOM 0 HB3 ALA A 48 -25.623 -4.390 6.532 1.00 22.11 H new ATOM 727 N THR A 49 -23.209 -4.012 4.638 1.00 50.11 N ATOM 728 CA THR A 49 -22.622 -2.997 3.774 1.00 53.35 C ATOM 729 C THR A 49 -21.100 -3.092 3.769 1.00 32.51 C ATOM 730 O THR A 49 -20.422 -2.331 3.077 1.00 1.35 O ATOM 731 CB THR A 49 -23.035 -1.579 4.213 1.00 71.34 C ATOM 732 OG1 THR A 49 -22.218 -1.147 5.307 1.00 40.24 O ATOM 733 CG2 THR A 49 -24.499 -1.544 4.622 1.00 70.23 C ATOM 0 H THR A 49 -22.808 -4.052 5.575 1.00 50.11 H new ATOM 0 HA THR A 49 -22.998 -3.182 2.768 1.00 53.35 H new ATOM 0 HB THR A 49 -22.894 -0.906 3.367 1.00 71.34 H new ATOM 0 HG1 THR A 49 -22.486 -0.244 5.579 1.00 40.24 H new ATOM 0 HG21 THR A 49 -24.767 -0.533 4.928 1.00 70.23 H new ATOM 0 HG22 THR A 49 -25.120 -1.845 3.778 1.00 70.23 H new ATOM 0 HG23 THR A 49 -24.661 -2.230 5.454 1.00 70.23 H new ATOM 741 N LYS A 50 -20.568 -4.031 4.543 1.00 1.54 N ATOM 742 CA LYS A 50 -19.125 -4.228 4.628 1.00 53.32 C ATOM 743 C LYS A 50 -18.433 -2.969 5.142 1.00 12.34 C ATOM 744 O LYS A 50 -17.451 -2.506 4.561 1.00 63.21 O ATOM 745 CB LYS A 50 -18.561 -4.609 3.257 1.00 21.43 C ATOM 746 CG LYS A 50 -19.206 -5.847 2.658 1.00 41.35 C ATOM 747 CD LYS A 50 -19.109 -7.037 3.598 1.00 45.41 C ATOM 748 CE LYS A 50 -19.026 -8.347 2.831 1.00 51.13 C ATOM 749 NZ LYS A 50 -17.812 -8.410 1.971 1.00 23.15 N1+ ATOM 0 H LYS A 50 -21.115 -4.669 5.122 1.00 1.54 H new ATOM 0 HA LYS A 50 -18.935 -5.039 5.331 1.00 53.32 H new ATOM 0 HB2 LYS A 50 -18.696 -3.772 2.572 1.00 21.43 H new ATOM 0 HB3 LYS A 50 -17.488 -4.776 3.348 1.00 21.43 H new ATOM 0 HG2 LYS A 50 -20.253 -5.642 2.437 1.00 41.35 H new ATOM 0 HG3 LYS A 50 -18.722 -6.089 1.712 1.00 41.35 H new ATOM 0 HD2 LYS A 50 -18.230 -6.930 4.233 1.00 45.41 H new ATOM 0 HD3 LYS A 50 -19.978 -7.054 4.256 1.00 45.41 H new ATOM 0 HE2 LYS A 50 -19.016 -9.180 3.534 1.00 51.13 H new ATOM 0 HE3 LYS A 50 -19.916 -8.463 2.212 1.00 51.13 H new ATOM 0 HZ1 LYS A 50 -17.515 -9.401 1.862 1.00 23.15 H new ATOM 0 HZ2 LYS A 50 -18.027 -8.008 1.036 1.00 23.15 H new ATOM 0 HZ3 LYS A 50 -17.044 -7.865 2.414 1.00 23.15 H new ATOM 763 N THR A 51 -18.951 -2.419 6.236 1.00 31.20 N ATOM 764 CA THR A 51 -18.384 -1.214 6.828 1.00 61.12 C ATOM 765 C THR A 51 -18.534 -1.224 8.345 1.00 62.14 C ATOM 766 O THR A 51 -19.558 -1.655 8.875 1.00 73.43 O ATOM 767 CB THR A 51 -19.050 0.056 6.266 1.00 32.52 C ATOM 768 OG1 THR A 51 -18.679 0.237 4.895 1.00 53.45 O ATOM 769 CG2 THR A 51 -18.645 1.280 7.072 1.00 12.04 C ATOM 0 H THR A 51 -19.763 -2.789 6.730 1.00 31.20 H new ATOM 0 HA THR A 51 -17.325 -1.204 6.570 1.00 61.12 H new ATOM 0 HB THR A 51 -20.131 -0.065 6.337 1.00 32.52 H new ATOM 0 HG1 THR A 51 -19.108 1.045 4.544 1.00 53.45 H new ATOM 0 HG21 THR A 51 -19.127 2.165 6.657 1.00 12.04 H new ATOM 0 HG22 THR A 51 -18.954 1.151 8.109 1.00 12.04 H new ATOM 0 HG23 THR A 51 -17.563 1.403 7.028 1.00 12.04 H new ATOM 777 N PHE A 52 -17.507 -0.746 9.039 1.00 14.34 N ATOM 778 CA PHE A 52 -17.524 -0.701 10.498 1.00 35.52 C ATOM 779 C PHE A 52 -17.605 0.740 10.995 1.00 4.13 C ATOM 780 O PHE A 52 -17.042 1.652 10.388 1.00 71.20 O ATOM 781 CB PHE A 52 -16.277 -1.380 11.066 1.00 0.25 C ATOM 782 CG PHE A 52 -16.009 -2.734 10.473 1.00 60.12 C ATOM 783 CD1 PHE A 52 -17.045 -3.627 10.255 1.00 10.24 C ATOM 784 CD2 PHE A 52 -14.721 -3.112 10.132 1.00 61.13 C ATOM 785 CE1 PHE A 52 -16.802 -4.874 9.709 1.00 62.42 C ATOM 786 CE2 PHE A 52 -14.471 -4.357 9.584 1.00 33.12 C ATOM 787 CZ PHE A 52 -15.513 -5.239 9.374 1.00 13.01 C ATOM 0 H PHE A 52 -16.652 -0.384 8.616 1.00 14.34 H new ATOM 0 HA PHE A 52 -18.408 -1.237 10.843 1.00 35.52 H new ATOM 0 HB2 PHE A 52 -15.413 -0.739 10.892 1.00 0.25 H new ATOM 0 HB3 PHE A 52 -16.388 -1.480 12.146 1.00 0.25 H new ATOM 0 HD1 PHE A 52 -18.055 -3.346 10.515 1.00 10.24 H new ATOM 0 HD2 PHE A 52 -13.902 -2.427 10.296 1.00 61.13 H new ATOM 0 HE1 PHE A 52 -17.619 -5.561 9.545 1.00 62.42 H new ATOM 0 HE2 PHE A 52 -13.462 -4.639 9.321 1.00 33.12 H new ATOM 0 HZ PHE A 52 -15.320 -6.213 8.948 1.00 13.01 H new ATOM 797 N THR A 53 -18.309 0.938 12.105 1.00 25.50 N ATOM 798 CA THR A 53 -18.465 2.266 12.684 1.00 23.23 C ATOM 799 C THR A 53 -17.776 2.358 14.041 1.00 64.43 C ATOM 800 O THR A 53 -17.969 1.504 14.906 1.00 53.21 O ATOM 801 CB THR A 53 -19.951 2.635 12.850 1.00 3.34 C ATOM 802 OG1 THR A 53 -20.076 3.821 13.645 1.00 44.32 O ATOM 803 CG2 THR A 53 -20.722 1.498 13.502 1.00 1.21 C ATOM 0 H THR A 53 -18.780 0.195 12.621 1.00 25.50 H new ATOM 0 HA THR A 53 -17.998 2.969 11.994 1.00 23.23 H new ATOM 0 HB THR A 53 -20.370 2.816 11.860 1.00 3.34 H new ATOM 0 HG1 THR A 53 -21.024 4.050 13.745 1.00 44.32 H new ATOM 0 HG21 THR A 53 -21.769 1.782 13.609 1.00 1.21 H new ATOM 0 HG22 THR A 53 -20.650 0.606 12.880 1.00 1.21 H new ATOM 0 HG23 THR A 53 -20.301 1.290 14.485 1.00 1.21 H new ATOM 811 N VAL A 54 -16.972 3.401 14.221 1.00 50.04 N ATOM 812 CA VAL A 54 -16.256 3.606 15.474 1.00 0.11 C ATOM 813 C VAL A 54 -16.362 5.055 15.939 1.00 5.22 C ATOM 814 O VAL A 54 -16.382 5.979 15.125 1.00 64.20 O ATOM 815 CB VAL A 54 -14.768 3.231 15.338 1.00 41.40 C ATOM 816 CG1 VAL A 54 -14.032 3.482 16.646 1.00 55.03 C ATOM 817 CG2 VAL A 54 -14.623 1.780 14.905 1.00 22.45 C ATOM 0 H VAL A 54 -16.800 4.117 13.515 1.00 50.04 H new ATOM 0 HA VAL A 54 -16.722 2.955 16.214 1.00 0.11 H new ATOM 0 HB VAL A 54 -14.320 3.862 14.570 1.00 41.40 H new ATOM 0 HG11 VAL A 54 -12.982 3.211 16.531 1.00 55.03 H new ATOM 0 HG12 VAL A 54 -14.108 4.537 16.910 1.00 55.03 H new ATOM 0 HG13 VAL A 54 -14.478 2.878 17.436 1.00 55.03 H new ATOM 0 HG21 VAL A 54 -13.566 1.531 14.814 1.00 22.45 H new ATOM 0 HG22 VAL A 54 -15.086 1.131 15.648 1.00 22.45 H new ATOM 0 HG23 VAL A 54 -15.114 1.637 13.942 1.00 22.45 H new ATOM 827 N THR A 55 -16.430 5.247 17.252 1.00 24.12 N ATOM 828 CA THR A 55 -16.536 6.582 17.825 1.00 51.40 C ATOM 829 C THR A 55 -15.828 6.660 19.173 1.00 1.44 C ATOM 830 O THR A 55 -15.887 5.724 19.970 1.00 14.42 O ATOM 831 CB THR A 55 -18.006 7.002 18.005 1.00 32.05 C ATOM 832 OG1 THR A 55 -18.689 6.053 18.832 1.00 2.33 O ATOM 833 CG2 THR A 55 -18.708 7.106 16.659 1.00 20.14 C ATOM 0 H THR A 55 -16.414 4.494 17.939 1.00 24.12 H new ATOM 0 HA THR A 55 -16.055 7.265 17.125 1.00 51.40 H new ATOM 0 HB THR A 55 -18.025 7.981 18.484 1.00 32.05 H new ATOM 0 HG1 THR A 55 -19.623 6.328 18.943 1.00 2.33 H new ATOM 0 HG21 THR A 55 -19.745 7.404 16.812 1.00 20.14 H new ATOM 0 HG22 THR A 55 -18.204 7.850 16.042 1.00 20.14 H new ATOM 0 HG23 THR A 55 -18.679 6.139 16.158 1.00 20.14 H new ATOM 841 N GLU A 56 -15.160 7.782 19.422 1.00 31.22 N ATOM 842 CA GLU A 56 -14.441 7.980 20.675 1.00 32.51 C ATOM 843 C GLU A 56 -15.397 8.391 21.792 1.00 42.31 C ATOM 844 O GLU A 56 -15.348 7.850 22.895 1.00 65.50 O ATOM 845 CB GLU A 56 -13.354 9.042 20.502 1.00 43.41 C ATOM 846 CG GLU A 56 -12.310 9.031 21.607 1.00 11.32 C ATOM 847 CD GLU A 56 -11.625 10.373 21.777 1.00 22.31 C ATOM 848 OE1 GLU A 56 -11.292 11.002 20.750 1.00 40.24 O ATOM 849 OE2 GLU A 56 -11.421 10.792 22.935 1.00 43.53 O1- ATOM 0 H GLU A 56 -15.102 8.567 18.773 1.00 31.22 H new ATOM 0 HA GLU A 56 -13.974 7.034 20.950 1.00 32.51 H new ATOM 0 HB2 GLU A 56 -12.858 8.889 19.544 1.00 43.41 H new ATOM 0 HB3 GLU A 56 -13.822 10.026 20.465 1.00 43.41 H new ATOM 0 HG2 GLU A 56 -12.784 8.748 22.547 1.00 11.32 H new ATOM 0 HG3 GLU A 56 -11.561 8.271 21.386 1.00 11.32 H new