USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 258 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 ARG N :NH3+ -113:sc= 0.0901 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot -95:sc= 0.679 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN :FLIP amide:sc= -0.358 F(o=-0.89,f=-0.36) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 147:sc= 0 (180deg=-0.272) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -19.867 11.948 -4.095 1.00 0.00 N ATOM 2 CA ARG A 1 -19.857 10.577 -3.519 1.00 0.00 C ATOM 3 C ARG A 1 -18.487 10.230 -2.947 1.00 0.00 C ATOM 4 O ARG A 1 -17.506 10.937 -3.182 1.00 0.00 O ATOM 5 CB ARG A 1 -20.237 9.585 -4.619 1.00 0.00 C ATOM 6 CG ARG A 1 -21.733 9.512 -4.883 1.00 0.00 C ATOM 7 CD ARG A 1 -22.360 8.295 -4.220 1.00 0.00 C ATOM 8 NE ARG A 1 -23.115 7.481 -5.172 1.00 0.00 N ATOM 9 CZ ARG A 1 -24.329 7.796 -5.616 1.00 0.00 C ATOM 10 NH1 ARG A 1 -24.931 8.902 -5.196 1.00 0.00 N ATOM 11 NH2 ARG A 1 -24.945 7.001 -6.482 1.00 0.00 N ATOM 0 H1 ARG A 1 -20.487 12.559 -3.526 1.00 0.00 H new ATOM 0 H2 ARG A 1 -18.901 12.334 -4.090 1.00 0.00 H new ATOM 0 H3 ARG A 1 -20.220 11.911 -5.073 1.00 0.00 H new ATOM 0 HA ARG A 1 -20.576 10.526 -2.701 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -19.727 9.865 -5.541 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -19.876 8.594 -4.343 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -22.213 10.417 -4.511 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -21.912 9.474 -5.958 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -21.578 7.688 -3.764 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -23.021 8.620 -3.417 1.00 0.00 H new ATOM 0 HE ARG A 1 -22.686 6.622 -5.516 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -24.463 9.516 -4.529 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -25.862 9.138 -5.540 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -24.488 6.149 -6.807 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -25.876 7.242 -6.823 1.00 0.00 H new ATOM 27 N VAL A 2 -18.426 9.138 -2.193 1.00 0.00 N ATOM 28 CA VAL A 2 -17.176 8.697 -1.587 1.00 0.00 C ATOM 29 C VAL A 2 -17.015 7.183 -1.694 1.00 0.00 C ATOM 30 O VAL A 2 -17.667 6.426 -0.975 1.00 0.00 O ATOM 31 CB VAL A 2 -17.093 9.114 -0.104 1.00 0.00 C ATOM 32 CG1 VAL A 2 -18.236 8.499 0.692 1.00 0.00 C ATOM 33 CG2 VAL A 2 -15.748 8.722 0.491 1.00 0.00 C ATOM 0 H VAL A 2 -19.228 8.542 -1.987 1.00 0.00 H new ATOM 0 HA VAL A 2 -16.369 9.181 -2.136 1.00 0.00 H new ATOM 0 HB VAL A 2 -17.185 10.199 -0.049 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -18.159 8.805 1.735 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -19.188 8.838 0.283 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -18.181 7.412 0.628 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -15.711 9.025 1.537 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -15.620 7.642 0.422 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -14.948 9.218 -0.059 1.00 0.00 H new ATOM 43 N LYS A 3 -16.141 6.749 -2.597 1.00 0.00 N ATOM 44 CA LYS A 3 -15.893 5.327 -2.796 1.00 0.00 C ATOM 45 C LYS A 3 -14.990 4.775 -1.699 1.00 0.00 C ATOM 46 O LYS A 3 -14.146 5.490 -1.159 1.00 0.00 O ATOM 47 CB LYS A 3 -15.256 5.085 -4.166 1.00 0.00 C ATOM 48 CG LYS A 3 -15.312 3.633 -4.615 1.00 0.00 C ATOM 49 CD LYS A 3 -16.735 3.199 -4.928 1.00 0.00 C ATOM 50 CE LYS A 3 -16.975 1.752 -4.528 1.00 0.00 C ATOM 51 NZ LYS A 3 -18.334 1.286 -4.920 1.00 0.00 N ATOM 0 H LYS A 3 -15.594 7.362 -3.201 1.00 0.00 H new ATOM 0 HA LYS A 3 -16.850 4.807 -2.751 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -15.760 5.705 -4.907 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -14.215 5.407 -4.136 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -14.688 3.500 -5.499 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -14.899 2.994 -3.834 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -17.438 3.845 -4.402 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -16.928 3.320 -5.994 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -16.224 1.116 -4.997 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -16.852 1.648 -3.450 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -18.458 0.295 -4.630 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -19.052 1.876 -4.453 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -18.442 1.361 -5.952 1.00 0.00 H new ATOM 65 N ARG A 4 -15.176 3.501 -1.370 1.00 0.00 N ATOM 66 CA ARG A 4 -14.377 2.857 -0.332 1.00 0.00 C ATOM 67 C ARG A 4 -13.537 1.724 -0.911 1.00 0.00 C ATOM 68 O ARG A 4 -14.067 0.786 -1.507 1.00 0.00 O ATOM 69 CB ARG A 4 -15.284 2.318 0.777 1.00 0.00 C ATOM 70 CG ARG A 4 -15.666 3.365 1.810 1.00 0.00 C ATOM 71 CD ARG A 4 -14.753 3.311 3.026 1.00 0.00 C ATOM 72 NE ARG A 4 -15.505 3.134 4.266 1.00 0.00 N ATOM 73 CZ ARG A 4 -15.959 1.960 4.698 1.00 0.00 C ATOM 74 NH1 ARG A 4 -15.740 0.854 3.995 1.00 0.00 N ATOM 75 NH2 ARG A 4 -16.635 1.888 5.837 1.00 0.00 N ATOM 0 H ARG A 4 -15.871 2.895 -1.805 1.00 0.00 H new ATOM 0 HA ARG A 4 -13.704 3.605 0.087 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -16.191 1.913 0.329 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -14.780 1.492 1.278 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -15.615 4.356 1.360 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -16.699 3.209 2.122 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -14.044 2.491 2.911 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -14.170 4.230 3.083 1.00 0.00 H new ATOM 0 HE ARG A 4 -15.693 3.960 4.835 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -15.221 0.901 3.118 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -16.091 -0.042 4.332 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -16.807 2.733 6.382 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -16.983 0.988 6.168 1.00 0.00 H new ATOM 89 N VAL A 5 -12.224 1.815 -0.726 1.00 0.00 N ATOM 90 CA VAL A 5 -11.309 0.795 -1.225 1.00 0.00 C ATOM 91 C VAL A 5 -11.058 -0.268 -0.158 1.00 0.00 C ATOM 92 O VAL A 5 -11.761 -0.319 0.851 1.00 0.00 O ATOM 93 CB VAL A 5 -9.955 1.398 -1.670 1.00 0.00 C ATOM 94 CG1 VAL A 5 -9.447 0.699 -2.922 1.00 0.00 C ATOM 95 CG2 VAL A 5 -10.071 2.898 -1.907 1.00 0.00 C ATOM 0 H VAL A 5 -11.770 2.585 -0.234 1.00 0.00 H new ATOM 0 HA VAL A 5 -11.784 0.341 -2.095 1.00 0.00 H new ATOM 0 HB VAL A 5 -9.237 1.240 -0.866 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -8.494 1.135 -3.221 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -9.311 -0.363 -2.716 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -10.171 0.823 -3.727 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -9.104 3.293 -2.218 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -10.809 3.087 -2.687 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -10.384 3.389 -0.985 1.00 0.00 H new ATOM 105 N TRP A 6 -10.059 -1.115 -0.381 1.00 0.00 N ATOM 106 CA TRP A 6 -9.731 -2.169 0.570 1.00 0.00 C ATOM 107 C TRP A 6 -8.956 -1.600 1.757 1.00 0.00 C ATOM 108 O TRP A 6 -7.977 -0.875 1.578 1.00 0.00 O ATOM 109 CB TRP A 6 -8.918 -3.272 -0.112 1.00 0.00 C ATOM 110 CG TRP A 6 -9.381 -3.586 -1.503 1.00 0.00 C ATOM 111 CD1 TRP A 6 -10.618 -3.347 -2.028 1.00 0.00 C ATOM 112 CD2 TRP A 6 -8.612 -4.199 -2.546 1.00 0.00 C ATOM 113 NE1 TRP A 6 -10.666 -3.772 -3.334 1.00 0.00 N ATOM 114 CE2 TRP A 6 -9.448 -4.298 -3.675 1.00 0.00 C ATOM 115 CE3 TRP A 6 -7.300 -4.672 -2.636 1.00 0.00 C ATOM 116 CZ2 TRP A 6 -9.013 -4.851 -4.878 1.00 0.00 C ATOM 117 CZ3 TRP A 6 -6.871 -5.220 -3.830 1.00 0.00 C ATOM 118 CH2 TRP A 6 -7.724 -5.306 -4.936 1.00 0.00 C ATOM 0 H TRP A 6 -9.464 -1.092 -1.209 1.00 0.00 H new ATOM 0 HA TRP A 6 -10.663 -2.599 0.938 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -7.871 -2.972 -0.146 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -8.971 -4.177 0.493 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -11.439 -2.891 -1.495 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -11.477 -3.706 -3.949 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -6.634 -4.610 -1.788 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -9.669 -4.918 -5.733 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -5.859 -5.589 -3.911 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -7.357 -5.740 -5.854 1.00 0.00 H new ATOM 129 N PRO A 7 -9.395 -1.902 2.994 1.00 0.00 N ATOM 130 CA PRO A 7 -8.750 -1.400 4.204 1.00 0.00 C ATOM 131 C PRO A 7 -7.587 -2.263 4.687 1.00 0.00 C ATOM 132 O PRO A 7 -6.468 -1.775 4.844 1.00 0.00 O ATOM 133 CB PRO A 7 -9.884 -1.420 5.225 1.00 0.00 C ATOM 134 CG PRO A 7 -10.810 -2.507 4.780 1.00 0.00 C ATOM 135 CD PRO A 7 -10.567 -2.738 3.307 1.00 0.00 C ATOM 0 HA PRO A 7 -8.301 -0.421 4.038 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -9.504 -1.615 6.228 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -10.397 -0.459 5.260 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -10.628 -3.421 5.346 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -11.847 -2.223 4.957 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -10.373 -3.790 3.096 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -11.432 -2.448 2.711 1.00 0.00 H new ATOM 143 N LEU A 8 -7.856 -3.539 4.942 1.00 0.00 N ATOM 144 CA LEU A 8 -6.827 -4.452 5.430 1.00 0.00 C ATOM 145 C LEU A 8 -6.096 -5.127 4.278 1.00 0.00 C ATOM 146 O LEU A 8 -4.917 -5.461 4.389 1.00 0.00 O ATOM 147 CB LEU A 8 -7.446 -5.511 6.346 1.00 0.00 C ATOM 148 CG LEU A 8 -8.733 -6.150 5.820 1.00 0.00 C ATOM 149 CD1 LEU A 8 -8.720 -7.652 6.053 1.00 0.00 C ATOM 150 CD2 LEU A 8 -9.950 -5.517 6.480 1.00 0.00 C ATOM 0 H LEU A 8 -8.775 -3.964 4.820 1.00 0.00 H new ATOM 0 HA LEU A 8 -6.104 -3.866 5.997 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -6.711 -6.298 6.515 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -7.654 -5.055 7.314 1.00 0.00 H new ATOM 0 HG LEU A 8 -8.791 -5.971 4.746 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -9.644 -8.087 5.672 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -7.870 -8.093 5.533 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -8.637 -7.854 7.121 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -10.857 -5.983 6.094 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -9.897 -5.664 7.559 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -9.969 -4.450 6.260 1.00 0.00 H new ATOM 162 N VAL A 9 -6.802 -5.329 3.175 1.00 0.00 N ATOM 163 CA VAL A 9 -6.223 -5.967 2.006 1.00 0.00 C ATOM 164 C VAL A 9 -4.967 -5.237 1.548 1.00 0.00 C ATOM 165 O VAL A 9 -3.863 -5.778 1.607 1.00 0.00 O ATOM 166 CB VAL A 9 -7.228 -6.020 0.844 1.00 0.00 C ATOM 167 CG1 VAL A 9 -6.715 -6.923 -0.259 1.00 0.00 C ATOM 168 CG2 VAL A 9 -8.592 -6.486 1.332 1.00 0.00 C ATOM 0 H VAL A 9 -7.780 -5.059 3.067 1.00 0.00 H new ATOM 0 HA VAL A 9 -5.961 -6.985 2.296 1.00 0.00 H new ATOM 0 HB VAL A 9 -7.339 -5.014 0.440 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -7.439 -6.949 -1.074 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -5.764 -6.540 -0.630 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -6.572 -7.930 0.132 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -9.288 -6.516 0.493 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.503 -7.482 1.765 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -8.964 -5.794 2.087 1.00 0.00 H new ATOM 178 N ILE A 10 -5.147 -4.005 1.093 1.00 0.00 N ATOM 179 CA ILE A 10 -4.037 -3.191 0.623 1.00 0.00 C ATOM 180 C ILE A 10 -3.002 -2.989 1.726 1.00 0.00 C ATOM 181 O ILE A 10 -1.800 -2.983 1.468 1.00 0.00 O ATOM 182 CB ILE A 10 -4.524 -1.817 0.116 1.00 0.00 C ATOM 183 CG1 ILE A 10 -5.532 -1.999 -1.019 1.00 0.00 C ATOM 184 CG2 ILE A 10 -3.347 -0.969 -0.347 1.00 0.00 C ATOM 185 CD1 ILE A 10 -6.579 -0.908 -1.077 1.00 0.00 C ATOM 0 H ILE A 10 -6.056 -3.546 1.040 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.574 -3.726 -0.206 1.00 0.00 H new ATOM 0 HB ILE A 10 -5.016 -1.298 0.939 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -4.997 -2.029 -1.968 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -6.029 -2.962 -0.902 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -3.711 -0.004 -0.701 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.660 -0.815 0.485 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.827 -1.480 -1.157 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -7.260 -1.101 -1.906 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -7.140 -0.892 -0.142 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -6.092 0.056 -1.225 1.00 0.00 H new ATOM 197 N ARG A 11 -3.481 -2.825 2.956 1.00 0.00 N ATOM 198 CA ARG A 11 -2.602 -2.622 4.102 1.00 0.00 C ATOM 199 C ARG A 11 -1.523 -3.701 4.181 1.00 0.00 C ATOM 200 O ARG A 11 -0.471 -3.495 4.784 1.00 0.00 O ATOM 201 CB ARG A 11 -3.418 -2.599 5.397 1.00 0.00 C ATOM 202 CG ARG A 11 -3.251 -1.317 6.198 1.00 0.00 C ATOM 203 CD ARG A 11 -3.028 -1.605 7.674 1.00 0.00 C ATOM 204 NE ARG A 11 -2.221 -0.571 8.318 1.00 0.00 N ATOM 205 CZ ARG A 11 -2.703 0.607 8.711 1.00 0.00 C ATOM 206 NH1 ARG A 11 -3.983 0.903 8.527 1.00 0.00 N ATOM 207 NH2 ARG A 11 -1.902 1.491 9.290 1.00 0.00 N ATOM 0 H ARG A 11 -4.475 -2.829 3.184 1.00 0.00 H new ATOM 0 HA ARG A 11 -2.105 -1.661 3.972 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -4.472 -2.732 5.155 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.124 -3.446 6.017 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.407 -0.749 5.806 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -4.137 -0.694 6.078 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -3.991 -1.679 8.178 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -2.535 -2.571 7.784 1.00 0.00 H new ATOM 0 HE ARG A 11 -1.232 -0.762 8.476 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -4.604 0.227 8.082 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -4.346 1.807 8.830 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -0.917 1.269 9.434 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -2.271 2.393 9.591 1.00 0.00 H new ATOM 221 N THR A 12 -1.785 -4.846 3.557 1.00 0.00 N ATOM 222 CA THR A 12 -0.828 -5.943 3.550 1.00 0.00 C ATOM 223 C THR A 12 0.259 -5.659 2.531 1.00 0.00 C ATOM 224 O THR A 12 1.448 -5.659 2.851 1.00 0.00 O ATOM 225 CB THR A 12 -1.527 -7.264 3.223 1.00 0.00 C ATOM 226 OG1 THR A 12 -1.857 -7.329 1.847 1.00 0.00 O ATOM 227 CG2 THR A 12 -2.801 -7.479 4.011 1.00 0.00 C ATOM 0 H THR A 12 -2.650 -5.036 3.051 1.00 0.00 H new ATOM 0 HA THR A 12 -0.381 -6.030 4.540 1.00 0.00 H new ATOM 0 HB THR A 12 -0.815 -8.043 3.496 1.00 0.00 H new ATOM 0 HG1 THR A 12 -2.782 -7.032 1.718 1.00 0.00 H new ATOM 0 HG21 THR A 12 -3.246 -8.434 3.731 1.00 0.00 H new ATOM 0 HG22 THR A 12 -2.573 -7.484 5.077 1.00 0.00 H new ATOM 0 HG23 THR A 12 -3.503 -6.674 3.794 1.00 0.00 H new ATOM 235 N VAL A 13 -0.165 -5.399 1.303 1.00 0.00 N ATOM 236 CA VAL A 13 0.752 -5.088 0.228 1.00 0.00 C ATOM 237 C VAL A 13 1.535 -3.825 0.557 1.00 0.00 C ATOM 238 O VAL A 13 2.709 -3.698 0.211 1.00 0.00 O ATOM 239 CB VAL A 13 0.008 -4.885 -1.105 1.00 0.00 C ATOM 240 CG1 VAL A 13 0.996 -4.688 -2.244 1.00 0.00 C ATOM 241 CG2 VAL A 13 -0.917 -6.059 -1.387 1.00 0.00 C ATOM 0 H VAL A 13 -1.148 -5.399 1.030 1.00 0.00 H new ATOM 0 HA VAL A 13 1.433 -5.932 0.122 1.00 0.00 H new ATOM 0 HB VAL A 13 -0.602 -3.985 -1.025 1.00 0.00 H new ATOM 0 HG11 VAL A 13 0.451 -4.546 -3.178 1.00 0.00 H new ATOM 0 HG12 VAL A 13 1.610 -3.810 -2.045 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.636 -5.567 -2.327 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -1.433 -5.896 -2.333 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -0.332 -6.977 -1.446 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -1.649 -6.146 -0.584 1.00 0.00 H new ATOM 251 N ILE A 14 0.869 -2.891 1.233 1.00 0.00 N ATOM 252 CA ILE A 14 1.491 -1.636 1.613 1.00 0.00 C ATOM 253 C ILE A 14 2.569 -1.860 2.672 1.00 0.00 C ATOM 254 O ILE A 14 3.624 -1.229 2.641 1.00 0.00 O ATOM 255 CB ILE A 14 0.449 -0.626 2.140 1.00 0.00 C ATOM 256 CG1 ILE A 14 -0.543 -0.263 1.032 1.00 0.00 C ATOM 257 CG2 ILE A 14 1.131 0.628 2.676 1.00 0.00 C ATOM 258 CD1 ILE A 14 0.069 0.550 -0.089 1.00 0.00 C ATOM 0 H ILE A 14 -0.103 -2.985 1.527 1.00 0.00 H new ATOM 0 HA ILE A 14 1.952 -1.222 0.717 1.00 0.00 H new ATOM 0 HB ILE A 14 -0.096 -1.092 2.961 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -0.963 -1.180 0.617 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -1.370 0.298 1.466 1.00 0.00 H new ATOM 0 HG21 ILE A 14 0.376 1.325 3.042 1.00 0.00 H new ATOM 0 HG22 ILE A 14 1.801 0.357 3.492 1.00 0.00 H new ATOM 0 HG23 ILE A 14 1.704 1.100 1.878 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -0.693 0.770 -0.837 1.00 0.00 H new ATOM 0 HD12 ILE A 14 0.464 1.484 0.312 1.00 0.00 H new ATOM 0 HD13 ILE A 14 0.878 -0.017 -0.550 1.00 0.00 H new ATOM 270 N ALA A 15 2.293 -2.764 3.604 1.00 0.00 N ATOM 271 CA ALA A 15 3.234 -3.072 4.673 1.00 0.00 C ATOM 272 C ALA A 15 4.329 -4.027 4.198 1.00 0.00 C ATOM 273 O ALA A 15 5.281 -4.301 4.929 1.00 0.00 O ATOM 274 CB ALA A 15 2.501 -3.667 5.865 1.00 0.00 C ATOM 0 H ALA A 15 1.424 -3.297 3.641 1.00 0.00 H new ATOM 0 HA ALA A 15 3.711 -2.140 4.975 1.00 0.00 H new ATOM 0 HB1 ALA A 15 3.216 -3.892 6.656 1.00 0.00 H new ATOM 0 HB2 ALA A 15 1.765 -2.952 6.234 1.00 0.00 H new ATOM 0 HB3 ALA A 15 1.996 -4.584 5.561 1.00 0.00 H new ATOM 280 N GLY A 16 4.192 -4.534 2.973 1.00 0.00 N ATOM 281 CA GLY A 16 5.182 -5.452 2.438 1.00 0.00 C ATOM 282 C GLY A 16 5.822 -4.954 1.155 1.00 0.00 C ATOM 283 O GLY A 16 6.774 -5.556 0.660 1.00 0.00 O ATOM 0 H GLY A 16 3.416 -4.325 2.345 1.00 0.00 H new ATOM 0 HA2 GLY A 16 5.959 -5.615 3.185 1.00 0.00 H new ATOM 0 HA3 GLY A 16 4.711 -6.417 2.251 1.00 0.00 H new ATOM 287 N TYR A 17 5.304 -3.855 0.611 1.00 0.00 N ATOM 288 CA TYR A 17 5.843 -3.293 -0.624 1.00 0.00 C ATOM 289 C TYR A 17 5.811 -1.764 -0.609 1.00 0.00 C ATOM 290 O TYR A 17 6.043 -1.124 -1.634 1.00 0.00 O ATOM 291 CB TYR A 17 5.062 -3.819 -1.830 1.00 0.00 C ATOM 292 CG TYR A 17 5.715 -5.004 -2.504 1.00 0.00 C ATOM 293 CD1 TYR A 17 6.781 -4.829 -3.378 1.00 0.00 C ATOM 294 CD2 TYR A 17 5.267 -6.297 -2.267 1.00 0.00 C ATOM 295 CE1 TYR A 17 7.382 -5.909 -3.997 1.00 0.00 C ATOM 296 CE2 TYR A 17 5.862 -7.382 -2.881 1.00 0.00 C ATOM 297 CZ TYR A 17 6.919 -7.182 -3.745 1.00 0.00 C ATOM 298 OH TYR A 17 7.514 -8.261 -4.358 1.00 0.00 O ATOM 0 H TYR A 17 4.516 -3.339 1.003 1.00 0.00 H new ATOM 0 HA TYR A 17 6.884 -3.606 -0.702 1.00 0.00 H new ATOM 0 HB2 TYR A 17 4.060 -4.102 -1.508 1.00 0.00 H new ATOM 0 HB3 TYR A 17 4.948 -3.015 -2.557 1.00 0.00 H new ATOM 0 HD1 TYR A 17 7.146 -3.832 -3.577 1.00 0.00 H new ATOM 0 HD2 TYR A 17 4.440 -6.457 -1.591 1.00 0.00 H new ATOM 0 HE1 TYR A 17 8.209 -5.756 -4.674 1.00 0.00 H new ATOM 0 HE2 TYR A 17 5.502 -8.381 -2.686 1.00 0.00 H new ATOM 0 HH TYR A 17 7.069 -9.086 -4.072 1.00 0.00 H new ATOM 308 N ASN A 18 5.529 -1.181 0.555 1.00 0.00 N ATOM 309 CA ASN A 18 5.478 0.270 0.683 1.00 0.00 C ATOM 310 C ASN A 18 6.161 0.741 1.966 1.00 0.00 C ATOM 311 O ASN A 18 6.084 1.916 2.323 1.00 0.00 O ATOM 312 CB ASN A 18 4.028 0.754 0.658 1.00 0.00 C ATOM 313 CG ASN A 18 3.893 2.151 0.085 1.00 0.00 C ATOM 314 OD1 ASN A 18 3.203 2.264 -1.045 1.00 0.00 O flip ATOM 315 ND2 ASN A 18 4.403 3.118 0.649 1.00 0.00 N flip ATOM 0 H ASN A 18 5.334 -1.690 1.417 1.00 0.00 H new ATOM 0 HA ASN A 18 6.015 0.697 -0.164 1.00 0.00 H new ATOM 0 HB2 ASN A 18 3.428 0.063 0.067 1.00 0.00 H new ATOM 0 HB3 ASN A 18 3.626 0.740 1.671 1.00 0.00 H new ATOM 0 HD21 ASN A 18 4.925 2.986 1.515 1.00 0.00 H new ATOM 0 HD22 ASN A 18 4.304 4.052 0.250 1.00 0.00 H new ATOM 322 N LEU A 19 6.835 -0.178 2.654 1.00 0.00 N ATOM 323 CA LEU A 19 7.535 0.155 3.889 1.00 0.00 C ATOM 324 C LEU A 19 9.029 0.308 3.629 1.00 0.00 C ATOM 325 O LEU A 19 9.702 1.120 4.264 1.00 0.00 O ATOM 326 CB LEU A 19 7.294 -0.924 4.946 1.00 0.00 C ATOM 327 CG LEU A 19 6.025 -0.740 5.782 1.00 0.00 C ATOM 328 CD1 LEU A 19 5.912 -1.835 6.830 1.00 0.00 C ATOM 329 CD2 LEU A 19 6.016 0.632 6.438 1.00 0.00 C ATOM 0 H LEU A 19 6.910 -1.157 2.377 1.00 0.00 H new ATOM 0 HA LEU A 19 7.145 1.103 4.260 1.00 0.00 H new ATOM 0 HB2 LEU A 19 7.246 -1.893 4.450 1.00 0.00 H new ATOM 0 HB3 LEU A 19 8.152 -0.952 5.617 1.00 0.00 H new ATOM 0 HG LEU A 19 5.162 -0.811 5.120 1.00 0.00 H new ATOM 0 HD11 LEU A 19 5.004 -1.687 7.414 1.00 0.00 H new ATOM 0 HD12 LEU A 19 5.873 -2.807 6.338 1.00 0.00 H new ATOM 0 HD13 LEU A 19 6.778 -1.797 7.490 1.00 0.00 H new ATOM 0 HD21 LEU A 19 5.107 0.747 7.029 1.00 0.00 H new ATOM 0 HD22 LEU A 19 6.886 0.730 7.087 1.00 0.00 H new ATOM 0 HD23 LEU A 19 6.049 1.403 5.669 1.00 0.00 H new ATOM 341 N TYR A 20 9.535 -0.472 2.681 1.00 0.00 N ATOM 342 CA TYR A 20 10.945 -0.425 2.319 1.00 0.00 C ATOM 343 C TYR A 20 11.100 -0.060 0.847 1.00 0.00 C ATOM 344 O TYR A 20 11.873 0.831 0.494 1.00 0.00 O ATOM 345 CB TYR A 20 11.613 -1.773 2.600 1.00 0.00 C ATOM 346 CG TYR A 20 12.951 -1.653 3.294 1.00 0.00 C ATOM 347 CD1 TYR A 20 14.126 -1.519 2.564 1.00 0.00 C ATOM 348 CD2 TYR A 20 13.040 -1.674 4.681 1.00 0.00 C ATOM 349 CE1 TYR A 20 15.349 -1.409 3.196 1.00 0.00 C ATOM 350 CE2 TYR A 20 14.261 -1.565 5.320 1.00 0.00 C ATOM 351 CZ TYR A 20 15.412 -1.433 4.572 1.00 0.00 C ATOM 352 OH TYR A 20 16.630 -1.325 5.204 1.00 0.00 O ATOM 0 H TYR A 20 8.987 -1.147 2.148 1.00 0.00 H new ATOM 0 HA TYR A 20 11.433 0.339 2.924 1.00 0.00 H new ATOM 0 HB2 TYR A 20 10.947 -2.378 3.215 1.00 0.00 H new ATOM 0 HB3 TYR A 20 11.748 -2.305 1.658 1.00 0.00 H new ATOM 0 HD1 TYR A 20 14.082 -1.501 1.485 1.00 0.00 H new ATOM 0 HD2 TYR A 20 12.140 -1.777 5.269 1.00 0.00 H new ATOM 0 HE1 TYR A 20 16.253 -1.305 2.614 1.00 0.00 H new ATOM 0 HE2 TYR A 20 14.313 -1.583 6.399 1.00 0.00 H new ATOM 0 HH TYR A 20 16.499 -1.358 6.175 1.00 0.00 H new ATOM 362 N ARG A 21 10.355 -0.754 -0.008 1.00 0.00 N ATOM 363 CA ARG A 21 10.400 -0.507 -1.439 1.00 0.00 C ATOM 364 C ARG A 21 9.986 0.924 -1.756 1.00 0.00 C ATOM 365 O ARG A 21 10.666 1.628 -2.505 1.00 0.00 O ATOM 366 CB ARG A 21 9.489 -1.491 -2.177 1.00 0.00 C ATOM 367 CG ARG A 21 10.203 -2.755 -2.632 1.00 0.00 C ATOM 368 CD ARG A 21 9.950 -3.913 -1.681 1.00 0.00 C ATOM 369 NE ARG A 21 10.970 -3.996 -0.638 1.00 0.00 N ATOM 370 CZ ARG A 21 11.199 -5.086 0.091 1.00 0.00 C ATOM 371 NH1 ARG A 21 10.483 -6.186 -0.106 1.00 0.00 N ATOM 372 NH2 ARG A 21 12.144 -5.076 1.020 1.00 0.00 N ATOM 0 H ARG A 21 9.711 -1.494 0.270 1.00 0.00 H new ATOM 0 HA ARG A 21 11.426 -0.652 -1.776 1.00 0.00 H new ATOM 0 HB2 ARG A 21 8.660 -1.766 -1.524 1.00 0.00 H new ATOM 0 HB3 ARG A 21 9.059 -0.994 -3.046 1.00 0.00 H new ATOM 0 HG2 ARG A 21 9.865 -3.025 -3.633 1.00 0.00 H new ATOM 0 HG3 ARG A 21 11.274 -2.565 -2.698 1.00 0.00 H new ATOM 0 HD2 ARG A 21 8.969 -3.797 -1.221 1.00 0.00 H new ATOM 0 HD3 ARG A 21 9.929 -4.846 -2.243 1.00 0.00 H new ATOM 0 HE ARG A 21 11.540 -3.170 -0.458 1.00 0.00 H new ATOM 0 HH11 ARG A 21 9.753 -6.199 -0.819 1.00 0.00 H new ATOM 0 HH12 ARG A 21 10.662 -7.019 0.455 1.00 0.00 H new ATOM 0 HH21 ARG A 21 12.696 -4.233 1.177 1.00 0.00 H new ATOM 0 HH22 ARG A 21 12.319 -5.911 1.578 1.00 0.00 H new ATOM 386 N ALA A 22 8.868 1.349 -1.182 1.00 0.00 N ATOM 387 CA ALA A 22 8.359 2.698 -1.399 1.00 0.00 C ATOM 388 C ALA A 22 9.368 3.744 -0.942 1.00 0.00 C ATOM 389 O ALA A 22 9.632 4.717 -1.648 1.00 0.00 O ATOM 390 CB ALA A 22 7.035 2.887 -0.675 1.00 0.00 C ATOM 0 H ALA A 22 8.295 0.778 -0.561 1.00 0.00 H new ATOM 0 HA ALA A 22 8.196 2.830 -2.469 1.00 0.00 H new ATOM 0 HB1 ALA A 22 6.668 3.899 -0.846 1.00 0.00 H new ATOM 0 HB2 ALA A 22 6.308 2.168 -1.053 1.00 0.00 H new ATOM 0 HB3 ALA A 22 7.179 2.730 0.394 1.00 0.00 H new ATOM 396 N ILE A 23 9.930 3.537 0.245 1.00 0.00 N ATOM 397 CA ILE A 23 10.910 4.460 0.802 1.00 0.00 C ATOM 398 C ILE A 23 12.028 4.747 -0.196 1.00 0.00 C ATOM 399 O ILE A 23 12.471 5.887 -0.339 1.00 0.00 O ATOM 400 CB ILE A 23 11.527 3.913 2.106 1.00 0.00 C ATOM 401 CG1 ILE A 23 10.427 3.531 3.099 1.00 0.00 C ATOM 402 CG2 ILE A 23 12.466 4.940 2.722 1.00 0.00 C ATOM 403 CD1 ILE A 23 9.466 4.660 3.405 1.00 0.00 C ATOM 0 H ILE A 23 9.722 2.735 0.840 1.00 0.00 H new ATOM 0 HA ILE A 23 10.378 5.385 1.023 1.00 0.00 H new ATOM 0 HB ILE A 23 12.102 3.019 1.867 1.00 0.00 H new ATOM 0 HG12 ILE A 23 9.866 2.686 2.699 1.00 0.00 H new ATOM 0 HG13 ILE A 23 10.888 3.196 4.028 1.00 0.00 H new ATOM 0 HG21 ILE A 23 12.892 4.538 3.641 1.00 0.00 H new ATOM 0 HG22 ILE A 23 13.268 5.168 2.019 1.00 0.00 H new ATOM 0 HG23 ILE A 23 11.911 5.851 2.948 1.00 0.00 H new ATOM 0 HD11 ILE A 23 8.714 4.316 4.115 1.00 0.00 H new ATOM 0 HD12 ILE A 23 10.014 5.498 3.835 1.00 0.00 H new ATOM 0 HD13 ILE A 23 8.976 4.980 2.485 1.00 0.00 H new ATOM 415 N LYS A 24 12.478 3.704 -0.883 1.00 0.00 N ATOM 416 CA LYS A 24 13.543 3.834 -1.868 1.00 0.00 C ATOM 417 C LYS A 24 13.205 4.904 -2.904 1.00 0.00 C ATOM 418 O LYS A 24 14.089 5.606 -3.397 1.00 0.00 O ATOM 419 CB LYS A 24 13.791 2.492 -2.561 1.00 0.00 C ATOM 420 CG LYS A 24 15.086 1.820 -2.138 1.00 0.00 C ATOM 421 CD LYS A 24 15.172 0.396 -2.660 1.00 0.00 C ATOM 422 CE LYS A 24 15.808 0.345 -4.039 1.00 0.00 C ATOM 423 NZ LYS A 24 16.583 -0.909 -4.249 1.00 0.00 N ATOM 0 H LYS A 24 12.120 2.755 -0.775 1.00 0.00 H new ATOM 0 HA LYS A 24 14.450 4.139 -1.346 1.00 0.00 H new ATOM 0 HB2 LYS A 24 12.957 1.823 -2.348 1.00 0.00 H new ATOM 0 HB3 LYS A 24 13.807 2.647 -3.640 1.00 0.00 H new ATOM 0 HG2 LYS A 24 15.934 2.396 -2.509 1.00 0.00 H new ATOM 0 HG3 LYS A 24 15.156 1.814 -1.050 1.00 0.00 H new ATOM 0 HD2 LYS A 24 15.754 -0.212 -1.967 1.00 0.00 H new ATOM 0 HD3 LYS A 24 14.173 -0.038 -2.703 1.00 0.00 H new ATOM 0 HE2 LYS A 24 15.031 0.423 -4.800 1.00 0.00 H new ATOM 0 HE3 LYS A 24 16.467 1.204 -4.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 17.000 -0.904 -5.202 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 17.341 -0.972 -3.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 15.950 -1.729 -4.153 1.00 0.00 H new ATOM 437 N LYS A 25 11.923 5.023 -3.227 1.00 0.00 N ATOM 438 CA LYS A 25 11.468 6.007 -4.203 1.00 0.00 C ATOM 439 C LYS A 25 11.408 7.401 -3.582 1.00 0.00 C ATOM 440 O LYS A 25 10.336 7.993 -3.461 1.00 0.00 O ATOM 441 CB LYS A 25 10.093 5.617 -4.750 1.00 0.00 C ATOM 442 CG LYS A 25 10.118 4.375 -5.626 1.00 0.00 C ATOM 443 CD LYS A 25 8.926 4.336 -6.569 1.00 0.00 C ATOM 444 CE LYS A 25 9.086 5.321 -7.715 1.00 0.00 C ATOM 445 NZ LYS A 25 8.160 6.480 -7.584 1.00 0.00 N ATOM 0 H LYS A 25 11.179 4.450 -2.828 1.00 0.00 H new ATOM 0 HA LYS A 25 12.184 6.026 -5.025 1.00 0.00 H new ATOM 0 HB2 LYS A 25 9.413 5.449 -3.915 1.00 0.00 H new ATOM 0 HB3 LYS A 25 9.691 6.450 -5.326 1.00 0.00 H new ATOM 0 HG2 LYS A 25 11.042 4.354 -6.204 1.00 0.00 H new ATOM 0 HG3 LYS A 25 10.116 3.485 -4.997 1.00 0.00 H new ATOM 0 HD2 LYS A 25 8.810 3.328 -6.968 1.00 0.00 H new ATOM 0 HD3 LYS A 25 8.016 4.566 -6.015 1.00 0.00 H new ATOM 0 HE2 LYS A 25 10.115 5.680 -7.744 1.00 0.00 H new ATOM 0 HE3 LYS A 25 8.899 4.812 -8.660 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 8.613 7.332 -7.972 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 7.283 6.285 -8.109 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 7.936 6.633 -6.580 1.00 0.00 H new ATOM 459 N LYS A 26 12.568 7.916 -3.189 1.00 0.00 N ATOM 460 CA LYS A 26 12.649 9.239 -2.580 1.00 0.00 C ATOM 461 C LYS A 26 14.048 9.826 -2.740 1.00 0.00 C ATOM 462 O LYS A 26 14.244 10.647 -3.661 1.00 0.00 O ATOM 463 CB LYS A 26 12.279 9.164 -1.097 1.00 0.00 C ATOM 464 CG LYS A 26 10.829 9.521 -0.814 1.00 0.00 C ATOM 465 CD LYS A 26 10.230 8.619 0.254 1.00 0.00 C ATOM 466 CE LYS A 26 8.738 8.862 0.420 1.00 0.00 C ATOM 467 NZ LYS A 26 8.367 9.090 1.843 1.00 0.00 N ATOM 468 OXT LYS A 26 14.936 9.461 -1.943 1.00 0.00 O ATOM 0 H LYS A 26 13.464 7.438 -3.281 1.00 0.00 H new ATOM 0 HA LYS A 26 11.941 9.892 -3.090 1.00 0.00 H new ATOM 0 HB2 LYS A 26 12.474 8.155 -0.733 1.00 0.00 H new ATOM 0 HB3 LYS A 26 12.927 9.837 -0.535 1.00 0.00 H new ATOM 0 HG2 LYS A 26 10.766 10.560 -0.491 1.00 0.00 H new ATOM 0 HG3 LYS A 26 10.247 9.436 -1.732 1.00 0.00 H new ATOM 0 HD2 LYS A 26 10.402 7.576 -0.012 1.00 0.00 H new ATOM 0 HD3 LYS A 26 10.735 8.794 1.204 1.00 0.00 H new ATOM 0 HE2 LYS A 26 8.443 9.726 -0.175 1.00 0.00 H new ATOM 0 HE3 LYS A 26 8.186 8.005 0.034 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 7.342 9.252 1.913 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 8.625 8.255 2.407 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 8.874 9.923 2.205 1.00 0.00 H new TER 482 LYS A 26