USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 246 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 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0147) USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -0.282 K(o=-0.28,f=-2.9!) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -24.848 -3.579 -5.243 1.00 0.00 N ATOM 2 CA LYS A 1 -23.929 -2.629 -4.561 1.00 0.00 C ATOM 3 C LYS A 1 -22.655 -3.330 -4.101 1.00 0.00 C ATOM 4 O LYS A 1 -22.634 -3.974 -3.053 1.00 0.00 O ATOM 5 CB LYS A 1 -24.660 -2.019 -3.363 1.00 0.00 C ATOM 6 CG LYS A 1 -25.305 -0.675 -3.665 1.00 0.00 C ATOM 7 CD LYS A 1 -24.325 0.470 -3.468 1.00 0.00 C ATOM 8 CE LYS A 1 -24.465 1.519 -4.559 1.00 0.00 C ATOM 9 NZ LYS A 1 -23.903 1.050 -5.855 1.00 0.00 N ATOM 0 H1 LYS A 1 -25.706 -3.075 -5.545 1.00 0.00 H new ATOM 0 H2 LYS A 1 -24.373 -3.984 -6.075 1.00 0.00 H new ATOM 0 H3 LYS A 1 -25.108 -4.342 -4.586 1.00 0.00 H new ATOM 0 HA LYS A 1 -23.638 -1.846 -5.261 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -25.429 -2.714 -3.024 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -23.955 -1.898 -2.541 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -25.672 -0.669 -4.691 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -26.169 -0.531 -3.017 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -24.494 0.931 -2.495 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -23.307 0.082 -3.464 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -25.518 1.769 -4.689 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -23.956 2.433 -4.252 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -23.862 1.845 -6.524 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -22.944 0.676 -5.703 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -24.509 0.300 -6.245 1.00 0.00 H new ATOM 25 N ARG A 2 -21.596 -3.200 -4.892 1.00 0.00 N ATOM 26 CA ARG A 2 -20.317 -3.822 -4.564 1.00 0.00 C ATOM 27 C ARG A 2 -19.618 -3.068 -3.438 1.00 0.00 C ATOM 28 O ARG A 2 -19.122 -1.958 -3.635 1.00 0.00 O ATOM 29 CB ARG A 2 -19.417 -3.868 -5.800 1.00 0.00 C ATOM 30 CG ARG A 2 -19.723 -5.028 -6.733 1.00 0.00 C ATOM 31 CD ARG A 2 -18.452 -5.679 -7.251 1.00 0.00 C ATOM 32 NE ARG A 2 -17.700 -4.790 -8.136 1.00 0.00 N ATOM 33 CZ ARG A 2 -16.414 -4.956 -8.435 1.00 0.00 C ATOM 34 NH1 ARG A 2 -15.732 -5.975 -7.927 1.00 0.00 N ATOM 35 NH2 ARG A 2 -15.808 -4.101 -9.248 1.00 0.00 N ATOM 0 H ARG A 2 -21.597 -2.671 -5.764 1.00 0.00 H new ATOM 0 HA ARG A 2 -20.512 -4.840 -4.228 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -19.522 -2.933 -6.350 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -18.377 -3.935 -5.480 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -20.324 -5.770 -6.207 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -20.319 -4.672 -7.573 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -17.824 -5.967 -6.408 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -18.706 -6.593 -7.787 1.00 0.00 H new ATOM 0 HE ARG A 2 -18.190 -3.996 -8.548 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -16.193 -6.637 -7.303 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -14.747 -6.096 -8.161 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -16.328 -3.317 -9.643 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -14.822 -4.227 -9.478 1.00 0.00 H new ATOM 49 N PHE A 3 -19.582 -3.677 -2.259 1.00 0.00 N ATOM 50 CA PHE A 3 -18.943 -3.064 -1.101 1.00 0.00 C ATOM 51 C PHE A 3 -17.451 -3.379 -1.072 1.00 0.00 C ATOM 52 O PHE A 3 -17.047 -4.531 -1.229 1.00 0.00 O ATOM 53 CB PHE A 3 -19.605 -3.552 0.190 1.00 0.00 C ATOM 54 CG PHE A 3 -19.704 -2.496 1.253 1.00 0.00 C ATOM 55 CD1 PHE A 3 -20.682 -1.516 1.185 1.00 0.00 C ATOM 56 CD2 PHE A 3 -18.819 -2.481 2.319 1.00 0.00 C ATOM 57 CE1 PHE A 3 -20.776 -0.543 2.163 1.00 0.00 C ATOM 58 CE2 PHE A 3 -18.909 -1.512 3.299 1.00 0.00 C ATOM 59 CZ PHE A 3 -19.889 -0.541 3.220 1.00 0.00 C ATOM 0 H PHE A 3 -19.988 -4.595 -2.080 1.00 0.00 H new ATOM 0 HA PHE A 3 -19.066 -1.984 -1.179 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -20.605 -3.918 -0.041 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -19.039 -4.397 0.581 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -21.378 -1.512 0.359 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -18.050 -3.236 2.384 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -21.543 0.215 2.100 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -18.214 -1.513 4.126 1.00 0.00 H new ATOM 0 HZ PHE A 3 -19.961 0.218 3.985 1.00 0.00 H new ATOM 69 N TRP A 4 -16.636 -2.349 -0.869 1.00 0.00 N ATOM 70 CA TRP A 4 -15.189 -2.517 -0.819 1.00 0.00 C ATOM 71 C TRP A 4 -14.645 -2.147 0.558 1.00 0.00 C ATOM 72 O TRP A 4 -14.269 -1.000 0.798 1.00 0.00 O ATOM 73 CB TRP A 4 -14.516 -1.658 -1.895 1.00 0.00 C ATOM 74 CG TRP A 4 -13.252 -2.241 -2.423 1.00 0.00 C ATOM 75 CD1 TRP A 4 -12.677 -3.388 -2.010 1.00 0.00 C ATOM 76 CD2 TRP A 4 -12.410 -1.711 -3.453 1.00 0.00 C ATOM 77 NE1 TRP A 4 -11.521 -3.626 -2.710 1.00 0.00 N ATOM 78 CE2 TRP A 4 -11.333 -2.606 -3.607 1.00 0.00 C ATOM 79 CE3 TRP A 4 -12.458 -0.571 -4.260 1.00 0.00 C ATOM 80 CZ2 TRP A 4 -10.317 -2.396 -4.533 1.00 0.00 C ATOM 81 CZ3 TRP A 4 -11.448 -0.364 -5.181 1.00 0.00 C ATOM 82 CH2 TRP A 4 -10.389 -1.274 -5.311 1.00 0.00 C ATOM 0 H TRP A 4 -16.954 -1.389 -0.736 1.00 0.00 H new ATOM 0 HA TRP A 4 -14.964 -3.566 -1.009 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -15.212 -1.515 -2.721 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -14.306 -0.672 -1.481 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -13.071 -4.030 -1.236 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -10.904 -4.428 -2.584 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -13.269 0.135 -4.166 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -9.500 -3.095 -4.634 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -11.475 0.513 -5.811 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -9.615 -1.085 -6.040 1.00 0.00 H new ATOM 93 N PRO A 5 -14.601 -3.117 1.487 1.00 0.00 N ATOM 94 CA PRO A 5 -14.105 -2.890 2.844 1.00 0.00 C ATOM 95 C PRO A 5 -12.580 -2.905 2.930 1.00 0.00 C ATOM 96 O PRO A 5 -12.010 -2.775 4.013 1.00 0.00 O ATOM 97 CB PRO A 5 -14.694 -4.065 3.621 1.00 0.00 C ATOM 98 CG PRO A 5 -14.774 -5.167 2.621 1.00 0.00 C ATOM 99 CD PRO A 5 -15.037 -4.514 1.287 1.00 0.00 C ATOM 0 HA PRO A 5 -14.392 -1.910 3.224 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -14.062 -4.340 4.466 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -15.677 -3.822 4.024 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -13.846 -5.738 2.597 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -15.571 -5.865 2.876 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -14.476 -4.998 0.487 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -16.091 -4.569 1.015 1.00 0.00 H new ATOM 107 N LEU A 6 -11.921 -3.070 1.785 1.00 0.00 N ATOM 108 CA LEU A 6 -10.462 -3.107 1.744 1.00 0.00 C ATOM 109 C LEU A 6 -9.906 -1.929 0.949 1.00 0.00 C ATOM 110 O LEU A 6 -8.866 -2.042 0.300 1.00 0.00 O ATOM 111 CB LEU A 6 -9.983 -4.425 1.130 1.00 0.00 C ATOM 112 CG LEU A 6 -8.751 -5.039 1.796 1.00 0.00 C ATOM 113 CD1 LEU A 6 -8.894 -6.550 1.896 1.00 0.00 C ATOM 114 CD2 LEU A 6 -7.490 -4.671 1.027 1.00 0.00 C ATOM 0 H LEU A 6 -12.373 -3.180 0.877 1.00 0.00 H new ATOM 0 HA LEU A 6 -10.093 -3.034 2.767 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -10.799 -5.147 1.174 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -9.762 -4.258 0.076 1.00 0.00 H new ATOM 0 HG LEU A 6 -8.669 -4.635 2.805 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -8.008 -6.969 2.373 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -9.775 -6.794 2.490 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -9.002 -6.972 0.897 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -6.623 -5.116 1.515 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -7.564 -5.046 0.006 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -7.379 -3.587 1.008 1.00 0.00 H new ATOM 126 N VAL A 7 -10.603 -0.800 1.007 1.00 0.00 N ATOM 127 CA VAL A 7 -10.176 0.398 0.293 1.00 0.00 C ATOM 128 C VAL A 7 -8.968 1.052 0.967 1.00 0.00 C ATOM 129 O VAL A 7 -7.980 1.366 0.303 1.00 0.00 O ATOM 130 CB VAL A 7 -11.316 1.430 0.183 1.00 0.00 C ATOM 131 CG1 VAL A 7 -10.887 2.614 -0.670 1.00 0.00 C ATOM 132 CG2 VAL A 7 -12.570 0.780 -0.385 1.00 0.00 C ATOM 0 H VAL A 7 -11.465 -0.689 1.540 1.00 0.00 H new ATOM 0 HA VAL A 7 -9.893 0.076 -0.709 1.00 0.00 H new ATOM 0 HB VAL A 7 -11.545 1.799 1.183 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -11.705 3.331 -0.735 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -10.020 3.094 -0.217 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -10.628 2.267 -1.670 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -13.365 1.523 -0.456 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -12.356 0.382 -1.377 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -12.888 -0.031 0.270 1.00 0.00 H new ATOM 142 N PRO A 8 -9.021 1.270 2.296 1.00 0.00 N ATOM 143 CA PRO A 8 -7.916 1.892 3.031 1.00 0.00 C ATOM 144 C PRO A 8 -6.736 0.944 3.214 1.00 0.00 C ATOM 145 O PRO A 8 -5.593 1.381 3.358 1.00 0.00 O ATOM 146 CB PRO A 8 -8.540 2.240 4.381 1.00 0.00 C ATOM 147 CG PRO A 8 -9.624 1.236 4.563 1.00 0.00 C ATOM 148 CD PRO A 8 -10.153 0.935 3.187 1.00 0.00 C ATOM 0 HA PRO A 8 -7.507 2.753 2.502 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -7.806 2.181 5.184 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -8.936 3.256 4.385 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -9.242 0.333 5.039 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -10.412 1.627 5.206 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -10.444 -0.111 3.090 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -11.035 1.533 2.957 1.00 0.00 H new ATOM 156 N VAL A 9 -7.017 -0.355 3.206 1.00 0.00 N ATOM 157 CA VAL A 9 -5.975 -1.363 3.372 1.00 0.00 C ATOM 158 C VAL A 9 -5.205 -1.580 2.073 1.00 0.00 C ATOM 159 O VAL A 9 -4.083 -2.087 2.086 1.00 0.00 O ATOM 160 CB VAL A 9 -6.557 -2.712 3.834 1.00 0.00 C ATOM 161 CG1 VAL A 9 -5.452 -3.613 4.366 1.00 0.00 C ATOM 162 CG2 VAL A 9 -7.635 -2.503 4.887 1.00 0.00 C ATOM 0 H VAL A 9 -7.956 -0.734 3.087 1.00 0.00 H new ATOM 0 HA VAL A 9 -5.298 -0.986 4.139 1.00 0.00 H new ATOM 0 HB VAL A 9 -7.015 -3.200 2.974 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -5.880 -4.562 4.688 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -4.720 -3.794 3.579 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -4.964 -3.129 5.212 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -8.032 -3.469 5.198 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -7.207 -1.991 5.749 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -8.440 -1.898 4.469 1.00 0.00 H new ATOM 172 N ALA A 10 -5.812 -1.197 0.951 1.00 0.00 N ATOM 173 CA ALA A 10 -5.176 -1.354 -0.354 1.00 0.00 C ATOM 174 C ALA A 10 -3.758 -0.796 -0.353 1.00 0.00 C ATOM 175 O ALA A 10 -2.907 -1.237 -1.124 1.00 0.00 O ATOM 176 CB ALA A 10 -6.005 -0.676 -1.433 1.00 0.00 C ATOM 0 H ALA A 10 -6.741 -0.777 0.920 1.00 0.00 H new ATOM 0 HA ALA A 10 -5.118 -2.421 -0.568 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -5.517 -0.802 -2.400 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -6.997 -1.126 -1.466 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -6.096 0.387 -1.208 1.00 0.00 H new ATOM 182 N ILE A 11 -3.506 0.175 0.520 1.00 0.00 N ATOM 183 CA ILE A 11 -2.193 0.790 0.618 1.00 0.00 C ATOM 184 C ILE A 11 -1.279 0.019 1.566 1.00 0.00 C ATOM 185 O ILE A 11 -0.242 0.528 1.991 1.00 0.00 O ATOM 186 CB ILE A 11 -2.297 2.249 1.095 1.00 0.00 C ATOM 187 CG1 ILE A 11 -3.234 2.361 2.299 1.00 0.00 C ATOM 188 CG2 ILE A 11 -2.772 3.147 -0.038 1.00 0.00 C ATOM 189 CD1 ILE A 11 -2.805 3.406 3.305 1.00 0.00 C ATOM 0 H ILE A 11 -4.197 0.551 1.169 1.00 0.00 H new ATOM 0 HA ILE A 11 -1.762 0.767 -0.383 1.00 0.00 H new ATOM 0 HB ILE A 11 -1.305 2.579 1.405 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -4.238 2.598 1.947 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -3.291 1.392 2.796 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -2.840 4.175 0.317 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -2.064 3.095 -0.865 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -3.753 2.815 -0.378 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -3.516 3.429 4.131 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -1.814 3.159 3.686 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -2.775 4.384 2.824 1.00 0.00 H new ATOM 201 N ASN A 12 -1.659 -1.213 1.890 1.00 0.00 N ATOM 202 CA ASN A 12 -0.861 -2.049 2.776 1.00 0.00 C ATOM 203 C ASN A 12 -0.163 -3.143 1.976 1.00 0.00 C ATOM 204 O ASN A 12 0.941 -3.571 2.316 1.00 0.00 O ATOM 205 CB ASN A 12 -1.742 -2.671 3.859 1.00 0.00 C ATOM 206 CG ASN A 12 -0.961 -3.013 5.112 1.00 0.00 C ATOM 207 OD1 ASN A 12 -0.591 -4.167 5.333 1.00 0.00 O ATOM 208 ND2 ASN A 12 -0.705 -2.009 5.942 1.00 0.00 N ATOM 0 H ASN A 12 -2.515 -1.653 1.552 1.00 0.00 H new ATOM 0 HA ASN A 12 -0.107 -1.426 3.257 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -2.545 -1.979 4.112 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -2.211 -3.574 3.468 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -0.183 -2.178 6.802 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -1.030 -1.068 5.720 1.00 0.00 H new ATOM 215 N THR A 13 -0.816 -3.585 0.906 1.00 0.00 N ATOM 216 CA THR A 13 -0.266 -4.622 0.042 1.00 0.00 C ATOM 217 C THR A 13 0.136 -4.040 -1.309 1.00 0.00 C ATOM 218 O THR A 13 1.048 -4.542 -1.965 1.00 0.00 O ATOM 219 CB THR A 13 -1.283 -5.746 -0.155 1.00 0.00 C ATOM 220 OG1 THR A 13 -1.666 -6.302 1.089 1.00 0.00 O ATOM 221 CG2 THR A 13 -0.765 -6.874 -1.022 1.00 0.00 C ATOM 0 H THR A 13 -1.731 -3.239 0.616 1.00 0.00 H new ATOM 0 HA THR A 13 0.623 -5.030 0.523 1.00 0.00 H new ATOM 0 HB THR A 13 -2.132 -5.282 -0.657 1.00 0.00 H new ATOM 0 HG1 THR A 13 -2.318 -7.018 0.940 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.535 -7.639 -1.122 1.00 0.00 H new ATOM 0 HG22 THR A 13 -0.508 -6.487 -2.008 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.121 -7.310 -0.561 1.00 0.00 H new ATOM 229 N VAL A 14 -0.550 -2.974 -1.720 1.00 0.00 N ATOM 230 CA VAL A 14 -0.259 -2.325 -2.991 1.00 0.00 C ATOM 231 C VAL A 14 0.814 -1.256 -2.820 1.00 0.00 C ATOM 232 O VAL A 14 1.560 -0.955 -3.753 1.00 0.00 O ATOM 233 CB VAL A 14 -1.521 -1.683 -3.599 1.00 0.00 C ATOM 234 CG1 VAL A 14 -1.239 -1.176 -5.004 1.00 0.00 C ATOM 235 CG2 VAL A 14 -2.674 -2.674 -3.604 1.00 0.00 C ATOM 0 H VAL A 14 -1.309 -2.545 -1.190 1.00 0.00 H new ATOM 0 HA VAL A 14 0.103 -3.098 -3.669 1.00 0.00 H new ATOM 0 HB VAL A 14 -1.806 -0.831 -2.981 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -2.142 -0.726 -5.417 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -0.445 -0.430 -4.969 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.927 -2.008 -5.635 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -3.557 -2.203 -4.037 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -2.401 -3.547 -4.197 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -2.892 -2.983 -2.582 1.00 0.00 H new ATOM 245 N ALA A 15 0.888 -0.689 -1.621 1.00 0.00 N ATOM 246 CA ALA A 15 1.866 0.343 -1.319 1.00 0.00 C ATOM 247 C ALA A 15 3.267 -0.244 -1.205 1.00 0.00 C ATOM 248 O ALA A 15 4.250 0.391 -1.585 1.00 0.00 O ATOM 249 CB ALA A 15 1.489 1.063 -0.033 1.00 0.00 C ATOM 0 H ALA A 15 0.278 -0.930 -0.840 1.00 0.00 H new ATOM 0 HA ALA A 15 1.867 1.060 -2.140 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.229 1.834 0.183 1.00 0.00 H new ATOM 0 HB2 ALA A 15 0.508 1.524 -0.148 1.00 0.00 H new ATOM 0 HB3 ALA A 15 1.460 0.348 0.789 1.00 0.00 H new ATOM 255 N ALA A 16 3.350 -1.461 -0.675 1.00 0.00 N ATOM 256 CA ALA A 16 4.631 -2.136 -0.507 1.00 0.00 C ATOM 257 C ALA A 16 5.313 -2.372 -1.850 1.00 0.00 C ATOM 258 O ALA A 16 6.540 -2.322 -1.951 1.00 0.00 O ATOM 259 CB ALA A 16 4.437 -3.453 0.228 1.00 0.00 C ATOM 0 H ALA A 16 2.545 -1.999 -0.355 1.00 0.00 H new ATOM 0 HA ALA A 16 5.278 -1.490 0.087 1.00 0.00 H new ATOM 0 HB1 ALA A 16 5.401 -3.948 0.348 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.003 -3.261 1.209 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.768 -4.095 -0.346 1.00 0.00 H new ATOM 265 N GLY A 17 4.513 -2.631 -2.877 1.00 0.00 N ATOM 266 CA GLY A 17 5.059 -2.872 -4.200 1.00 0.00 C ATOM 267 C GLY A 17 5.967 -1.751 -4.674 1.00 0.00 C ATOM 268 O GLY A 17 6.812 -1.957 -5.544 1.00 0.00 O ATOM 0 H GLY A 17 3.496 -2.679 -2.818 1.00 0.00 H new ATOM 0 HA2 GLY A 17 5.618 -3.808 -4.193 1.00 0.00 H new ATOM 0 HA3 GLY A 17 4.240 -2.995 -4.909 1.00 0.00 H new ATOM 272 N ILE A 18 5.787 -0.561 -4.109 1.00 0.00 N ATOM 273 CA ILE A 18 6.589 0.592 -4.484 1.00 0.00 C ATOM 274 C ILE A 18 7.309 1.197 -3.283 1.00 0.00 C ATOM 275 O ILE A 18 8.439 1.674 -3.402 1.00 0.00 O ATOM 276 CB ILE A 18 5.729 1.683 -5.150 1.00 0.00 C ATOM 277 CG1 ILE A 18 4.750 1.055 -6.147 1.00 0.00 C ATOM 278 CG2 ILE A 18 6.620 2.710 -5.836 1.00 0.00 C ATOM 279 CD1 ILE A 18 3.974 2.068 -6.960 1.00 0.00 C ATOM 0 H ILE A 18 5.090 -0.373 -3.388 1.00 0.00 H new ATOM 0 HA ILE A 18 7.330 0.230 -5.196 1.00 0.00 H new ATOM 0 HB ILE A 18 5.149 2.193 -4.381 1.00 0.00 H new ATOM 0 HG12 ILE A 18 5.303 0.405 -6.825 1.00 0.00 H new ATOM 0 HG13 ILE A 18 4.047 0.424 -5.603 1.00 0.00 H new ATOM 0 HG21 ILE A 18 6.000 3.476 -6.303 1.00 0.00 H new ATOM 0 HG22 ILE A 18 7.275 3.174 -5.099 1.00 0.00 H new ATOM 0 HG23 ILE A 18 7.223 2.217 -6.598 1.00 0.00 H new ATOM 0 HD11 ILE A 18 3.302 1.548 -7.643 1.00 0.00 H new ATOM 0 HD12 ILE A 18 3.392 2.703 -6.291 1.00 0.00 H new ATOM 0 HD13 ILE A 18 4.668 2.684 -7.532 1.00 0.00 H new ATOM 291 N ASN A 19 6.650 1.187 -2.130 1.00 0.00 N ATOM 292 CA ASN A 19 7.227 1.746 -0.913 1.00 0.00 C ATOM 293 C ASN A 19 7.570 0.650 0.091 1.00 0.00 C ATOM 294 O ASN A 19 6.951 0.546 1.152 1.00 0.00 O ATOM 295 CB ASN A 19 6.260 2.750 -0.284 1.00 0.00 C ATOM 296 CG ASN A 19 6.925 3.609 0.774 1.00 0.00 C ATOM 297 OD1 ASN A 19 7.979 3.257 1.301 1.00 0.00 O ATOM 298 ND2 ASN A 19 6.308 4.742 1.089 1.00 0.00 N ATOM 0 H ASN A 19 5.715 0.797 -2.012 1.00 0.00 H new ATOM 0 HA ASN A 19 8.151 2.258 -1.183 1.00 0.00 H new ATOM 0 HB2 ASN A 19 5.849 3.392 -1.063 1.00 0.00 H new ATOM 0 HB3 ASN A 19 5.422 2.213 0.161 1.00 0.00 H new ATOM 0 HD21 ASN A 19 6.707 5.361 1.795 1.00 0.00 H new ATOM 0 HD22 ASN A 19 5.435 4.993 0.625 1.00 0.00 H new ATOM 305 N LEU A 20 8.564 -0.163 -0.246 1.00 0.00 N ATOM 306 CA LEU A 20 8.998 -1.248 0.626 1.00 0.00 C ATOM 307 C LEU A 20 10.466 -1.576 0.387 1.00 0.00 C ATOM 308 O LEU A 20 11.260 -1.640 1.326 1.00 0.00 O ATOM 309 CB LEU A 20 8.141 -2.493 0.398 1.00 0.00 C ATOM 310 CG LEU A 20 8.075 -3.460 1.582 1.00 0.00 C ATOM 311 CD1 LEU A 20 9.470 -3.937 1.959 1.00 0.00 C ATOM 312 CD2 LEU A 20 7.397 -2.799 2.771 1.00 0.00 C ATOM 0 H LEU A 20 9.086 -0.091 -1.119 1.00 0.00 H new ATOM 0 HA LEU A 20 8.877 -0.922 1.659 1.00 0.00 H new ATOM 0 HB2 LEU A 20 7.128 -2.177 0.150 1.00 0.00 H new ATOM 0 HB3 LEU A 20 8.529 -3.029 -0.468 1.00 0.00 H new ATOM 0 HG LEU A 20 7.484 -4.327 1.287 1.00 0.00 H new ATOM 0 HD11 LEU A 20 9.404 -4.624 2.803 1.00 0.00 H new ATOM 0 HD12 LEU A 20 9.922 -4.449 1.109 1.00 0.00 H new ATOM 0 HD13 LEU A 20 10.085 -3.081 2.236 1.00 0.00 H new ATOM 0 HD21 LEU A 20 7.358 -3.501 3.604 1.00 0.00 H new ATOM 0 HD22 LEU A 20 7.962 -1.915 3.067 1.00 0.00 H new ATOM 0 HD23 LEU A 20 6.384 -2.507 2.496 1.00 0.00 H new ATOM 324 N TYR A 21 10.823 -1.779 -0.877 1.00 0.00 N ATOM 325 CA TYR A 21 12.197 -2.096 -1.243 1.00 0.00 C ATOM 326 C TYR A 21 13.146 -0.987 -0.799 1.00 0.00 C ATOM 327 O TYR A 21 14.149 -1.242 -0.132 1.00 0.00 O ATOM 328 CB TYR A 21 12.310 -2.301 -2.750 1.00 0.00 C ATOM 329 CG TYR A 21 13.389 -3.283 -3.151 1.00 0.00 C ATOM 330 CD1 TYR A 21 14.701 -2.864 -3.336 1.00 0.00 C ATOM 331 CD2 TYR A 21 13.096 -4.627 -3.342 1.00 0.00 C ATOM 332 CE1 TYR A 21 15.689 -3.758 -3.701 1.00 0.00 C ATOM 333 CE2 TYR A 21 14.079 -5.526 -3.707 1.00 0.00 C ATOM 334 CZ TYR A 21 15.374 -5.086 -3.887 1.00 0.00 C ATOM 335 OH TYR A 21 16.355 -5.979 -4.251 1.00 0.00 O ATOM 0 H TYR A 21 10.178 -1.729 -1.666 1.00 0.00 H new ATOM 0 HA TYR A 21 12.478 -3.019 -0.735 1.00 0.00 H new ATOM 0 HB2 TYR A 21 11.352 -2.652 -3.133 1.00 0.00 H new ATOM 0 HB3 TYR A 21 12.511 -1.340 -3.224 1.00 0.00 H new ATOM 0 HD1 TYR A 21 14.952 -1.823 -3.192 1.00 0.00 H new ATOM 0 HD2 TYR A 21 12.083 -4.975 -3.203 1.00 0.00 H new ATOM 0 HE1 TYR A 21 16.704 -3.417 -3.840 1.00 0.00 H new ATOM 0 HE2 TYR A 21 13.835 -6.568 -3.851 1.00 0.00 H new ATOM 0 HH TYR A 21 15.966 -6.874 -4.340 1.00 0.00 H new ATOM 345 N LYS A 22 12.820 0.246 -1.174 1.00 0.00 N ATOM 346 CA LYS A 22 13.640 1.397 -0.817 1.00 0.00 C ATOM 347 C LYS A 22 13.640 1.620 0.692 1.00 0.00 C ATOM 348 O LYS A 22 14.606 2.136 1.252 1.00 0.00 O ATOM 349 CB LYS A 22 13.132 2.651 -1.530 1.00 0.00 C ATOM 350 CG LYS A 22 14.229 3.651 -1.858 1.00 0.00 C ATOM 351 CD LYS A 22 14.218 4.032 -3.330 1.00 0.00 C ATOM 352 CE LYS A 22 13.208 5.132 -3.612 1.00 0.00 C ATOM 353 NZ LYS A 22 13.169 5.492 -5.056 1.00 0.00 N ATOM 0 H LYS A 22 11.993 0.473 -1.726 1.00 0.00 H new ATOM 0 HA LYS A 22 14.663 1.195 -1.135 1.00 0.00 H new ATOM 0 HB2 LYS A 22 12.632 2.357 -2.453 1.00 0.00 H new ATOM 0 HB3 LYS A 22 12.384 3.137 -0.904 1.00 0.00 H new ATOM 0 HG2 LYS A 22 14.100 4.546 -1.249 1.00 0.00 H new ATOM 0 HG3 LYS A 22 15.199 3.226 -1.599 1.00 0.00 H new ATOM 0 HD2 LYS A 22 15.212 4.364 -3.629 1.00 0.00 H new ATOM 0 HD3 LYS A 22 13.981 3.155 -3.932 1.00 0.00 H new ATOM 0 HE2 LYS A 22 12.218 4.807 -3.292 1.00 0.00 H new ATOM 0 HE3 LYS A 22 13.459 6.015 -3.024 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 12.468 6.245 -5.207 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 14.107 5.826 -5.356 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 12.905 4.656 -5.615 1.00 0.00 H new ATOM 367 N ALA A 23 12.550 1.226 1.347 1.00 0.00 N ATOM 368 CA ALA A 23 12.428 1.385 2.791 1.00 0.00 C ATOM 369 C ALA A 23 13.561 0.674 3.520 1.00 0.00 C ATOM 370 O ALA A 23 14.297 1.286 4.294 1.00 0.00 O ATOM 371 CB ALA A 23 11.081 0.862 3.268 1.00 0.00 C ATOM 0 H ALA A 23 11.741 0.795 0.900 1.00 0.00 H new ATOM 0 HA ALA A 23 12.495 2.448 3.021 1.00 0.00 H new ATOM 0 HB1 ALA A 23 11.004 0.987 4.348 1.00 0.00 H new ATOM 0 HB2 ALA A 23 10.281 1.419 2.780 1.00 0.00 H new ATOM 0 HB3 ALA A 23 10.992 -0.195 3.018 1.00 0.00 H new ATOM 377 N ILE A 24 13.693 -0.620 3.264 1.00 0.00 N ATOM 378 CA ILE A 24 14.734 -1.423 3.889 1.00 0.00 C ATOM 379 C ILE A 24 16.044 -1.341 3.117 1.00 0.00 C ATOM 380 O ILE A 24 17.026 -2.002 3.457 1.00 0.00 O ATOM 381 CB ILE A 24 14.312 -2.897 3.996 1.00 0.00 C ATOM 382 CG1 ILE A 24 12.924 -3.015 4.628 1.00 0.00 C ATOM 383 CG2 ILE A 24 15.336 -3.687 4.799 1.00 0.00 C ATOM 384 CD1 ILE A 24 12.060 -4.080 3.992 1.00 0.00 C ATOM 0 H ILE A 24 13.089 -1.138 2.625 1.00 0.00 H new ATOM 0 HA ILE A 24 14.883 -1.015 4.889 1.00 0.00 H new ATOM 0 HB ILE A 24 14.266 -3.316 2.991 1.00 0.00 H new ATOM 0 HG12 ILE A 24 13.035 -3.234 5.690 1.00 0.00 H new ATOM 0 HG13 ILE A 24 12.416 -2.053 4.552 1.00 0.00 H new ATOM 0 HG21 ILE A 24 15.022 -4.729 4.865 1.00 0.00 H new ATOM 0 HG22 ILE A 24 16.306 -3.631 4.306 1.00 0.00 H new ATOM 0 HG23 ILE A 24 15.414 -3.267 5.802 1.00 0.00 H new ATOM 0 HD11 ILE A 24 11.091 -4.108 4.490 1.00 0.00 H new ATOM 0 HD12 ILE A 24 11.919 -3.851 2.936 1.00 0.00 H new ATOM 0 HD13 ILE A 24 12.547 -5.050 4.091 1.00 0.00 H new ATOM 396 N ARG A 25 16.043 -0.526 2.083 1.00 0.00 N ATOM 397 CA ARG A 25 17.213 -0.334 1.244 1.00 0.00 C ATOM 398 C ARG A 25 17.702 1.108 1.291 1.00 0.00 C ATOM 399 O ARG A 25 18.629 1.490 0.578 1.00 0.00 O ATOM 400 CB ARG A 25 16.894 -0.720 -0.194 1.00 0.00 C ATOM 401 CG ARG A 25 18.120 -0.851 -1.083 1.00 0.00 C ATOM 402 CD ARG A 25 19.124 -1.835 -0.506 1.00 0.00 C ATOM 403 NE ARG A 25 19.798 -2.605 -1.550 1.00 0.00 N ATOM 404 CZ ARG A 25 19.236 -3.622 -2.199 1.00 0.00 C ATOM 405 NH1 ARG A 25 17.994 -3.995 -1.917 1.00 0.00 N ATOM 406 NH2 ARG A 25 19.919 -4.268 -3.135 1.00 0.00 N ATOM 0 H ARG A 25 15.232 0.023 1.798 1.00 0.00 H new ATOM 0 HA ARG A 25 18.006 -0.975 1.628 1.00 0.00 H new ATOM 0 HB2 ARG A 25 16.354 -1.667 -0.194 1.00 0.00 H new ATOM 0 HB3 ARG A 25 16.226 0.028 -0.621 1.00 0.00 H new ATOM 0 HG2 ARG A 25 17.817 -1.180 -2.077 1.00 0.00 H new ATOM 0 HG3 ARG A 25 18.592 0.125 -1.200 1.00 0.00 H new ATOM 0 HD2 ARG A 25 19.866 -1.294 0.081 1.00 0.00 H new ATOM 0 HD3 ARG A 25 18.614 -2.516 0.175 1.00 0.00 H new ATOM 0 HE ARG A 25 20.754 -2.348 -1.795 1.00 0.00 H new ATOM 0 HH11 ARG A 25 17.464 -3.501 -1.199 1.00 0.00 H new ATOM 0 HH12 ARG A 25 17.570 -4.775 -2.418 1.00 0.00 H new ATOM 0 HH21 ARG A 25 20.874 -3.985 -3.356 1.00 0.00 H new ATOM 0 HH22 ARG A 25 19.490 -5.048 -3.633 1.00 0.00 H new ATOM 420 N ARG A 26 17.067 1.892 2.135 1.00 0.00 N ATOM 421 CA ARG A 26 17.413 3.297 2.299 1.00 0.00 C ATOM 422 C ARG A 26 16.906 3.830 3.636 1.00 0.00 C ATOM 423 O ARG A 26 16.186 4.828 3.686 1.00 0.00 O ATOM 424 CB ARG A 26 16.838 4.122 1.146 1.00 0.00 C ATOM 425 CG ARG A 26 17.799 5.174 0.613 1.00 0.00 C ATOM 426 CD ARG A 26 18.687 4.613 -0.486 1.00 0.00 C ATOM 427 NE ARG A 26 20.102 4.878 -0.236 1.00 0.00 N ATOM 428 CZ ARG A 26 20.637 6.097 -0.214 1.00 0.00 C ATOM 429 NH1 ARG A 26 19.877 7.166 -0.422 1.00 0.00 N ATOM 430 NH2 ARG A 26 21.933 6.248 0.019 1.00 0.00 N ATOM 0 H ARG A 26 16.298 1.580 2.728 1.00 0.00 H new ATOM 0 HA ARG A 26 18.499 3.385 2.288 1.00 0.00 H new ATOM 0 HB2 ARG A 26 16.560 3.451 0.333 1.00 0.00 H new ATOM 0 HB3 ARG A 26 15.924 4.613 1.481 1.00 0.00 H new ATOM 0 HG2 ARG A 26 17.234 6.023 0.228 1.00 0.00 H new ATOM 0 HG3 ARG A 26 18.419 5.548 1.428 1.00 0.00 H new ATOM 0 HD2 ARG A 26 18.528 3.538 -0.566 1.00 0.00 H new ATOM 0 HD3 ARG A 26 18.400 5.050 -1.442 1.00 0.00 H new ATOM 0 HE ARG A 26 20.717 4.081 -0.068 1.00 0.00 H new ATOM 0 HH11 ARG A 26 18.879 7.055 -0.600 1.00 0.00 H new ATOM 0 HH12 ARG A 26 20.292 8.098 -0.404 1.00 0.00 H new ATOM 0 HH21 ARG A 26 22.521 5.430 0.181 1.00 0.00 H new ATOM 0 HH22 ARG A 26 22.343 7.182 0.036 1.00 0.00 H new ATOM 444 N LYS A 27 17.289 3.160 4.717 1.00 0.00 N ATOM 445 CA LYS A 27 16.875 3.565 6.053 1.00 0.00 C ATOM 446 C LYS A 27 18.081 3.696 6.979 1.00 0.00 C ATOM 447 O LYS A 27 17.899 3.573 8.209 1.00 0.00 O ATOM 448 CB LYS A 27 15.877 2.556 6.628 1.00 0.00 C ATOM 449 CG LYS A 27 14.498 3.144 6.883 1.00 0.00 C ATOM 450 CD LYS A 27 14.347 3.604 8.324 1.00 0.00 C ATOM 451 CE LYS A 27 13.273 4.670 8.459 1.00 0.00 C ATOM 452 NZ LYS A 27 13.848 6.044 8.435 1.00 0.00 N ATOM 453 OXT LYS A 27 19.197 3.921 6.467 1.00 0.00 O ATOM 0 H LYS A 27 17.886 2.333 4.693 1.00 0.00 H new ATOM 0 HA LYS A 27 16.391 4.539 5.979 1.00 0.00 H new ATOM 0 HB2 LYS A 27 15.783 1.717 5.939 1.00 0.00 H new ATOM 0 HB3 LYS A 27 16.272 2.159 7.563 1.00 0.00 H new ATOM 0 HG2 LYS A 27 14.330 3.986 6.212 1.00 0.00 H new ATOM 0 HG3 LYS A 27 13.736 2.399 6.656 1.00 0.00 H new ATOM 0 HD2 LYS A 27 14.096 2.751 8.955 1.00 0.00 H new ATOM 0 HD3 LYS A 27 15.298 3.997 8.683 1.00 0.00 H new ATOM 0 HE2 LYS A 27 12.552 4.564 7.648 1.00 0.00 H new ATOM 0 HE3 LYS A 27 12.728 4.521 9.391 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 13.083 6.742 8.530 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 14.517 6.154 9.224 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 14.346 6.196 7.535 1.00 0.00 H new TER 467 LYS A 27