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+ -149:sc= 0.00263 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 167:sc= -0.012 (180deg=-0.281) USER MOD Single : A 12 THR OG1 : rot -92:sc= 0.785 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -1.47 X(o=-1.5,f=-1.7) USER MOD Single : A 20 TYR OH : rot 27:sc= 1.28 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ -152:sc= 0 (180deg=-0.854) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -12.582 8.978 -8.969 1.00 0.00 N ATOM 2 CA ARG A 1 -11.843 7.787 -8.476 1.00 0.00 C ATOM 3 C ARG A 1 -12.376 7.330 -7.121 1.00 0.00 C ATOM 4 O ARG A 1 -13.120 8.055 -6.459 1.00 0.00 O ATOM 5 CB ARG A 1 -10.359 8.144 -8.366 1.00 0.00 C ATOM 6 CG ARG A 1 -9.430 7.018 -8.788 1.00 0.00 C ATOM 7 CD ARG A 1 -9.273 6.960 -10.299 1.00 0.00 C ATOM 8 NE ARG A 1 -10.440 6.367 -10.949 1.00 0.00 N ATOM 9 CZ ARG A 1 -10.669 5.058 -11.009 1.00 0.00 C ATOM 10 NH1 ARG A 1 -9.818 4.201 -10.458 1.00 0.00 N ATOM 11 NH2 ARG A 1 -11.754 4.604 -11.622 1.00 0.00 N ATOM 0 H1 ARG A 1 -12.610 8.964 -10.009 1.00 0.00 H new ATOM 0 H2 ARG A 1 -13.553 8.963 -8.596 1.00 0.00 H new ATOM 0 H3 ARG A 1 -12.101 9.842 -8.648 1.00 0.00 H new ATOM 0 HA ARG A 1 -11.981 6.965 -9.178 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -10.158 9.020 -8.982 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -10.136 8.421 -7.336 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -8.453 7.158 -8.325 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -9.821 6.067 -8.425 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -9.115 7.967 -10.686 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -8.385 6.380 -10.549 1.00 0.00 H new ATOM 0 HE ARG A 1 -11.119 6.994 -11.382 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -8.982 4.545 -9.985 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -10.000 3.199 -10.508 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -12.411 5.258 -12.047 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -11.931 3.601 -11.669 1.00 0.00 H new ATOM 27 N VAL A 2 -11.991 6.126 -6.712 1.00 0.00 N ATOM 28 CA VAL A 2 -12.430 5.576 -5.437 1.00 0.00 C ATOM 29 C VAL A 2 -11.767 6.298 -4.269 1.00 0.00 C ATOM 30 O VAL A 2 -10.706 6.903 -4.422 1.00 0.00 O ATOM 31 CB VAL A 2 -12.121 4.070 -5.336 1.00 0.00 C ATOM 32 CG1 VAL A 2 -13.049 3.272 -6.239 1.00 0.00 C ATOM 33 CG2 VAL A 2 -10.665 3.799 -5.682 1.00 0.00 C ATOM 0 H VAL A 2 -11.375 5.513 -7.246 1.00 0.00 H new ATOM 0 HA VAL A 2 -13.509 5.722 -5.386 1.00 0.00 H new ATOM 0 HB VAL A 2 -12.291 3.751 -4.308 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -12.815 2.211 -6.154 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -14.083 3.441 -5.939 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -12.914 3.591 -7.272 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -10.466 2.730 -5.605 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -10.465 4.133 -6.700 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -10.020 4.339 -4.989 1.00 0.00 H new ATOM 43 N LYS A 3 -12.399 6.228 -3.101 1.00 0.00 N ATOM 44 CA LYS A 3 -11.869 6.876 -1.907 1.00 0.00 C ATOM 45 C LYS A 3 -11.373 5.842 -0.901 1.00 0.00 C ATOM 46 O LYS A 3 -10.441 6.100 -0.139 1.00 0.00 O ATOM 47 CB LYS A 3 -12.941 7.758 -1.262 1.00 0.00 C ATOM 48 CG LYS A 3 -14.263 7.042 -1.034 1.00 0.00 C ATOM 49 CD LYS A 3 -15.282 7.398 -2.104 1.00 0.00 C ATOM 50 CE LYS A 3 -16.124 8.595 -1.694 1.00 0.00 C ATOM 51 NZ LYS A 3 -15.476 9.884 -2.065 1.00 0.00 N ATOM 0 H LYS A 3 -13.277 5.730 -2.957 1.00 0.00 H new ATOM 0 HA LYS A 3 -11.026 7.499 -2.206 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -12.569 8.128 -0.307 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -13.113 8.628 -1.896 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -14.098 5.964 -1.031 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -14.657 7.307 -0.053 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -14.767 7.617 -3.040 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -15.931 6.542 -2.290 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -17.102 8.531 -2.170 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -16.291 8.569 -0.617 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -16.165 10.658 -1.973 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -14.669 10.062 -1.433 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -15.141 9.834 -3.048 1.00 0.00 H new ATOM 65 N ARG A 4 -12.001 4.670 -0.905 1.00 0.00 N ATOM 66 CA ARG A 4 -11.621 3.596 0.007 1.00 0.00 C ATOM 67 C ARG A 4 -12.274 2.279 -0.403 1.00 0.00 C ATOM 68 O ARG A 4 -13.490 2.118 -0.294 1.00 0.00 O ATOM 69 CB ARG A 4 -12.019 3.953 1.441 1.00 0.00 C ATOM 70 CG ARG A 4 -11.072 3.394 2.491 1.00 0.00 C ATOM 71 CD ARG A 4 -10.579 4.480 3.435 1.00 0.00 C ATOM 72 NE ARG A 4 -11.573 4.815 4.451 1.00 0.00 N ATOM 73 CZ ARG A 4 -11.554 5.938 5.164 1.00 0.00 C ATOM 74 NH1 ARG A 4 -10.596 6.837 4.974 1.00 0.00 N ATOM 75 NH2 ARG A 4 -12.497 6.165 6.069 1.00 0.00 N ATOM 0 H ARG A 4 -12.774 4.440 -1.529 1.00 0.00 H new ATOM 0 HA ARG A 4 -10.539 3.475 -0.043 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -12.058 5.038 1.539 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -13.024 3.579 1.634 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -11.579 2.617 3.063 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -10.220 2.924 2.000 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -9.661 4.149 3.921 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -10.331 5.373 2.862 1.00 0.00 H new ATOM 0 HE ARG A 4 -12.326 4.149 4.624 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -9.869 6.669 4.278 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -10.587 7.696 5.524 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -13.237 5.479 6.218 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -12.482 7.026 6.616 1.00 0.00 H new ATOM 89 N VAL A 5 -11.458 1.341 -0.874 1.00 0.00 N ATOM 90 CA VAL A 5 -11.958 0.038 -1.298 1.00 0.00 C ATOM 91 C VAL A 5 -11.590 -1.045 -0.290 1.00 0.00 C ATOM 92 O VAL A 5 -12.457 -1.589 0.394 1.00 0.00 O ATOM 93 CB VAL A 5 -11.409 -0.358 -2.686 1.00 0.00 C ATOM 94 CG1 VAL A 5 -12.278 -1.436 -3.314 1.00 0.00 C ATOM 95 CG2 VAL A 5 -11.317 0.858 -3.599 1.00 0.00 C ATOM 0 H VAL A 5 -10.450 1.459 -0.972 1.00 0.00 H new ATOM 0 HA VAL A 5 -13.043 0.123 -1.359 1.00 0.00 H new ATOM 0 HB VAL A 5 -10.404 -0.759 -2.554 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -11.877 -1.703 -4.292 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -12.286 -2.317 -2.672 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -13.295 -1.062 -3.429 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -10.928 0.555 -4.571 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -12.308 1.294 -3.725 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -10.649 1.596 -3.155 1.00 0.00 H new ATOM 105 N TRP A 6 -10.299 -1.353 -0.200 1.00 0.00 N ATOM 106 CA TRP A 6 -9.817 -2.370 0.729 1.00 0.00 C ATOM 107 C TRP A 6 -8.995 -1.728 1.849 1.00 0.00 C ATOM 108 O TRP A 6 -7.905 -1.211 1.606 1.00 0.00 O ATOM 109 CB TRP A 6 -8.969 -3.413 -0.002 1.00 0.00 C ATOM 110 CG TRP A 6 -9.411 -3.681 -1.409 1.00 0.00 C ATOM 111 CD1 TRP A 6 -10.680 -3.586 -1.905 1.00 0.00 C ATOM 112 CD2 TRP A 6 -8.583 -4.096 -2.503 1.00 0.00 C ATOM 113 NE1 TRP A 6 -10.691 -3.914 -3.239 1.00 0.00 N ATOM 114 CE2 TRP A 6 -9.415 -4.230 -3.629 1.00 0.00 C ATOM 115 CE3 TRP A 6 -7.218 -4.364 -2.637 1.00 0.00 C ATOM 116 CZ2 TRP A 6 -8.926 -4.622 -4.874 1.00 0.00 C ATOM 117 CZ3 TRP A 6 -6.734 -4.753 -3.872 1.00 0.00 C ATOM 118 CH2 TRP A 6 -7.586 -4.878 -4.976 1.00 0.00 C ATOM 0 H TRP A 6 -9.568 -0.913 -0.759 1.00 0.00 H new ATOM 0 HA TRP A 6 -10.684 -2.866 1.165 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -7.932 -3.078 -0.015 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -8.995 -4.346 0.560 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -11.548 -3.295 -1.332 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -11.514 -3.921 -3.841 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -6.553 -4.269 -1.791 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -9.581 -4.720 -5.727 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -5.681 -4.964 -3.987 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -7.177 -5.183 -5.928 1.00 0.00 H new ATOM 129 N PRO A 7 -9.513 -1.733 3.092 1.00 0.00 N ATOM 130 CA PRO A 7 -8.829 -1.129 4.239 1.00 0.00 C ATOM 131 C PRO A 7 -7.661 -1.964 4.764 1.00 0.00 C ATOM 132 O PRO A 7 -6.614 -1.420 5.115 1.00 0.00 O ATOM 133 CB PRO A 7 -9.925 -1.027 5.314 1.00 0.00 C ATOM 134 CG PRO A 7 -11.200 -1.436 4.647 1.00 0.00 C ATOM 135 CD PRO A 7 -10.810 -2.296 3.482 1.00 0.00 C ATOM 0 HA PRO A 7 -8.384 -0.173 3.961 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -9.702 -1.677 6.160 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -9.997 -0.011 5.702 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -11.841 -1.984 5.337 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -11.762 -0.563 4.315 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -10.729 -3.346 3.762 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -11.538 -2.237 2.673 1.00 0.00 H new ATOM 143 N LEU A 8 -7.848 -3.277 4.842 1.00 0.00 N ATOM 144 CA LEU A 8 -6.803 -4.160 5.356 1.00 0.00 C ATOM 145 C LEU A 8 -6.018 -4.826 4.234 1.00 0.00 C ATOM 146 O LEU A 8 -4.809 -5.023 4.345 1.00 0.00 O ATOM 147 CB LEU A 8 -7.414 -5.226 6.268 1.00 0.00 C ATOM 148 CG LEU A 8 -8.291 -6.261 5.560 1.00 0.00 C ATOM 149 CD1 LEU A 8 -7.480 -7.498 5.209 1.00 0.00 C ATOM 150 CD2 LEU A 8 -9.483 -6.633 6.429 1.00 0.00 C ATOM 0 H LEU A 8 -8.705 -3.752 4.559 1.00 0.00 H new ATOM 0 HA LEU A 8 -6.108 -3.545 5.928 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -6.607 -5.748 6.783 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -8.011 -4.729 7.033 1.00 0.00 H new ATOM 0 HG LEU A 8 -8.663 -5.821 4.635 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -8.121 -8.223 4.706 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -6.659 -7.219 4.548 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -7.078 -7.940 6.121 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -10.096 -7.370 5.910 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -9.130 -7.053 7.371 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -10.079 -5.743 6.630 1.00 0.00 H new ATOM 162 N VAL A 9 -6.708 -5.182 3.158 1.00 0.00 N ATOM 163 CA VAL A 9 -6.068 -5.836 2.027 1.00 0.00 C ATOM 164 C VAL A 9 -4.854 -5.052 1.543 1.00 0.00 C ATOM 165 O VAL A 9 -3.736 -5.564 1.529 1.00 0.00 O ATOM 166 CB VAL A 9 -7.047 -6.016 0.856 1.00 0.00 C ATOM 167 CG1 VAL A 9 -6.432 -6.889 -0.225 1.00 0.00 C ATOM 168 CG2 VAL A 9 -8.365 -6.604 1.342 1.00 0.00 C ATOM 0 H VAL A 9 -7.710 -5.028 3.046 1.00 0.00 H new ATOM 0 HA VAL A 9 -5.744 -6.816 2.377 1.00 0.00 H new ATOM 0 HB VAL A 9 -7.252 -5.035 0.426 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -7.140 -7.005 -1.046 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -5.520 -6.421 -0.596 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -6.194 -7.868 0.190 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -9.044 -6.723 0.497 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.183 -7.576 1.801 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -8.813 -5.934 2.076 1.00 0.00 H new ATOM 178 N ILE A 10 -5.086 -3.811 1.144 1.00 0.00 N ATOM 179 CA ILE A 10 -4.019 -2.952 0.656 1.00 0.00 C ATOM 180 C ILE A 10 -2.933 -2.766 1.710 1.00 0.00 C ATOM 181 O ILE A 10 -1.741 -2.819 1.406 1.00 0.00 O ATOM 182 CB ILE A 10 -4.561 -1.570 0.232 1.00 0.00 C ATOM 183 CG1 ILE A 10 -5.613 -1.728 -0.866 1.00 0.00 C ATOM 184 CG2 ILE A 10 -3.427 -0.671 -0.244 1.00 0.00 C ATOM 185 CD1 ILE A 10 -6.627 -0.604 -0.897 1.00 0.00 C ATOM 0 H ILE A 10 -6.008 -3.375 1.149 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.588 -3.446 -0.215 1.00 0.00 H new ATOM 0 HB ILE A 10 -5.028 -1.102 1.099 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -5.112 -1.782 -1.833 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -6.135 -2.674 -0.724 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -3.830 0.298 -0.538 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.707 -0.535 0.563 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.931 -1.132 -1.098 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -7.342 -0.781 -1.700 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -7.154 -0.563 0.056 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -6.115 0.343 -1.070 1.00 0.00 H new ATOM 197 N ARG A 11 -3.352 -2.541 2.948 1.00 0.00 N ATOM 198 CA ARG A 11 -2.422 -2.336 4.050 1.00 0.00 C ATOM 199 C ARG A 11 -1.432 -3.491 4.179 1.00 0.00 C ATOM 200 O ARG A 11 -0.362 -3.335 4.764 1.00 0.00 O ATOM 201 CB ARG A 11 -3.185 -2.154 5.363 1.00 0.00 C ATOM 202 CG ARG A 11 -2.367 -1.479 6.452 1.00 0.00 C ATOM 203 CD ARG A 11 -3.249 -0.677 7.396 1.00 0.00 C ATOM 204 NE ARG A 11 -2.740 -0.691 8.765 1.00 0.00 N ATOM 205 CZ ARG A 11 -3.243 0.051 9.750 1.00 0.00 C ATOM 206 NH1 ARG A 11 -4.266 0.865 9.522 1.00 0.00 N ATOM 207 NH2 ARG A 11 -2.719 -0.022 10.966 1.00 0.00 N ATOM 0 H ARG A 11 -4.335 -2.496 3.215 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.854 -1.431 3.833 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -4.081 -1.563 5.174 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.516 -3.129 5.720 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -1.819 -2.233 7.017 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -1.627 -0.821 5.997 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -3.314 0.353 7.044 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -4.260 -1.084 7.381 1.00 0.00 H new ATOM 0 HE ARG A 11 -1.954 -1.305 8.979 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -4.672 0.925 8.588 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -4.647 1.431 10.281 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -1.932 -0.646 11.146 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -3.103 0.546 11.722 1.00 0.00 H new ATOM 221 N THR A 12 -1.783 -4.644 3.620 1.00 0.00 N ATOM 222 CA THR A 12 -0.905 -5.805 3.672 1.00 0.00 C ATOM 223 C THR A 12 0.133 -5.708 2.569 1.00 0.00 C ATOM 224 O THR A 12 1.333 -5.840 2.809 1.00 0.00 O ATOM 225 CB THR A 12 -1.707 -7.103 3.530 1.00 0.00 C ATOM 226 OG1 THR A 12 -1.999 -7.368 2.170 1.00 0.00 O ATOM 227 CG2 THR A 12 -3.019 -7.086 4.287 1.00 0.00 C ATOM 0 H THR A 12 -2.664 -4.798 3.129 1.00 0.00 H new ATOM 0 HA THR A 12 -0.404 -5.821 4.640 1.00 0.00 H new ATOM 0 HB THR A 12 -1.072 -7.880 3.956 1.00 0.00 H new ATOM 0 HG1 THR A 12 -2.872 -6.985 1.942 1.00 0.00 H new ATOM 0 HG21 THR A 12 -3.535 -8.035 4.143 1.00 0.00 H new ATOM 0 HG22 THR A 12 -2.824 -6.937 5.349 1.00 0.00 H new ATOM 0 HG23 THR A 12 -3.643 -6.274 3.915 1.00 0.00 H new ATOM 235 N VAL A 13 -0.345 -5.455 1.360 1.00 0.00 N ATOM 236 CA VAL A 13 0.521 -5.315 0.211 1.00 0.00 C ATOM 237 C VAL A 13 1.403 -4.084 0.360 1.00 0.00 C ATOM 238 O VAL A 13 2.557 -4.075 -0.067 1.00 0.00 O ATOM 239 CB VAL A 13 -0.289 -5.195 -1.091 1.00 0.00 C ATOM 240 CG1 VAL A 13 0.633 -5.230 -2.301 1.00 0.00 C ATOM 241 CG2 VAL A 13 -1.333 -6.297 -1.176 1.00 0.00 C ATOM 0 H VAL A 13 -1.338 -5.343 1.154 1.00 0.00 H new ATOM 0 HA VAL A 13 1.140 -6.211 0.159 1.00 0.00 H new ATOM 0 HB VAL A 13 -0.807 -4.236 -1.086 1.00 0.00 H new ATOM 0 HG11 VAL A 13 0.041 -5.144 -3.212 1.00 0.00 H new ATOM 0 HG12 VAL A 13 1.337 -4.400 -2.246 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.182 -6.171 -2.313 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -1.895 -6.195 -2.104 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -0.839 -7.268 -1.156 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.014 -6.219 -0.329 1.00 0.00 H new ATOM 251 N ILE A 14 0.845 -3.040 0.970 1.00 0.00 N ATOM 252 CA ILE A 14 1.571 -1.802 1.174 1.00 0.00 C ATOM 253 C ILE A 14 2.560 -1.927 2.329 1.00 0.00 C ATOM 254 O ILE A 14 3.691 -1.448 2.245 1.00 0.00 O ATOM 255 CB ILE A 14 0.612 -0.620 1.438 1.00 0.00 C ATOM 256 CG1 ILE A 14 -0.333 -0.431 0.249 1.00 0.00 C ATOM 257 CG2 ILE A 14 1.389 0.664 1.705 1.00 0.00 C ATOM 258 CD1 ILE A 14 0.365 0.026 -1.014 1.00 0.00 C ATOM 0 H ILE A 14 -0.109 -3.033 1.330 1.00 0.00 H new ATOM 0 HA ILE A 14 2.123 -1.603 0.256 1.00 0.00 H new ATOM 0 HB ILE A 14 0.023 -0.851 2.325 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -0.846 -1.372 0.050 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -1.098 0.299 0.516 1.00 0.00 H new ATOM 0 HG21 ILE A 14 0.691 1.481 1.888 1.00 0.00 H new ATOM 0 HG22 ILE A 14 2.026 0.529 2.579 1.00 0.00 H new ATOM 0 HG23 ILE A 14 2.007 0.902 0.839 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -0.367 0.139 -1.814 1.00 0.00 H new ATOM 0 HD12 ILE A 14 0.855 0.983 -0.833 1.00 0.00 H new ATOM 0 HD13 ILE A 14 1.110 -0.714 -1.306 1.00 0.00 H new ATOM 270 N ALA A 15 2.127 -2.573 3.404 1.00 0.00 N ATOM 271 CA ALA A 15 2.978 -2.762 4.574 1.00 0.00 C ATOM 272 C ALA A 15 3.917 -3.953 4.400 1.00 0.00 C ATOM 273 O ALA A 15 4.699 -4.271 5.295 1.00 0.00 O ATOM 274 CB ALA A 15 2.125 -2.941 5.821 1.00 0.00 C ATOM 0 H ALA A 15 1.193 -2.975 3.491 1.00 0.00 H new ATOM 0 HA ALA A 15 3.593 -1.869 4.686 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.772 -3.081 6.687 1.00 0.00 H new ATOM 0 HB2 ALA A 15 1.507 -2.056 5.969 1.00 0.00 H new ATOM 0 HB3 ALA A 15 1.484 -3.815 5.701 1.00 0.00 H new ATOM 280 N GLY A 16 3.837 -4.612 3.245 1.00 0.00 N ATOM 281 CA GLY A 16 4.687 -5.760 2.988 1.00 0.00 C ATOM 282 C GLY A 16 5.599 -5.564 1.791 1.00 0.00 C ATOM 283 O GLY A 16 6.599 -6.267 1.649 1.00 0.00 O ATOM 0 H GLY A 16 3.200 -4.371 2.486 1.00 0.00 H new ATOM 0 HA2 GLY A 16 5.293 -5.962 3.871 1.00 0.00 H new ATOM 0 HA3 GLY A 16 4.063 -6.638 2.823 1.00 0.00 H new ATOM 287 N TYR A 17 5.257 -4.613 0.924 1.00 0.00 N ATOM 288 CA TYR A 17 6.063 -4.347 -0.264 1.00 0.00 C ATOM 289 C TYR A 17 6.026 -2.870 -0.655 1.00 0.00 C ATOM 290 O TYR A 17 6.433 -2.507 -1.759 1.00 0.00 O ATOM 291 CB TYR A 17 5.577 -5.207 -1.432 1.00 0.00 C ATOM 292 CG TYR A 17 6.466 -6.394 -1.723 1.00 0.00 C ATOM 293 CD1 TYR A 17 7.850 -6.268 -1.722 1.00 0.00 C ATOM 294 CD2 TYR A 17 5.922 -7.642 -2.000 1.00 0.00 C ATOM 295 CE1 TYR A 17 8.666 -7.352 -1.989 1.00 0.00 C ATOM 296 CE2 TYR A 17 6.731 -8.730 -2.266 1.00 0.00 C ATOM 297 CZ TYR A 17 8.101 -8.580 -2.260 1.00 0.00 C ATOM 298 OH TYR A 17 8.909 -9.661 -2.525 1.00 0.00 O ATOM 0 H TYR A 17 4.434 -4.018 1.021 1.00 0.00 H new ATOM 0 HA TYR A 17 7.095 -4.603 -0.026 1.00 0.00 H new ATOM 0 HB2 TYR A 17 4.570 -5.563 -1.215 1.00 0.00 H new ATOM 0 HB3 TYR A 17 5.510 -4.586 -2.326 1.00 0.00 H new ATOM 0 HD1 TYR A 17 8.296 -5.308 -1.509 1.00 0.00 H new ATOM 0 HD2 TYR A 17 4.849 -7.764 -2.008 1.00 0.00 H new ATOM 0 HE1 TYR A 17 9.740 -7.237 -1.985 1.00 0.00 H new ATOM 0 HE2 TYR A 17 6.292 -9.694 -2.478 1.00 0.00 H new ATOM 0 HH TYR A 17 8.354 -10.451 -2.694 1.00 0.00 H new ATOM 308 N ASN A 18 5.541 -2.021 0.246 1.00 0.00 N ATOM 309 CA ASN A 18 5.464 -0.590 -0.026 1.00 0.00 C ATOM 310 C ASN A 18 5.934 0.234 1.172 1.00 0.00 C ATOM 311 O ASN A 18 5.857 1.463 1.156 1.00 0.00 O ATOM 312 CB ASN A 18 4.035 -0.198 -0.400 1.00 0.00 C ATOM 313 CG ASN A 18 3.978 1.096 -1.189 1.00 0.00 C ATOM 314 OD1 ASN A 18 4.152 1.102 -2.408 1.00 0.00 O ATOM 315 ND2 ASN A 18 3.735 2.202 -0.495 1.00 0.00 N ATOM 0 H ASN A 18 5.197 -2.297 1.166 1.00 0.00 H new ATOM 0 HA ASN A 18 6.128 -0.376 -0.864 1.00 0.00 H new ATOM 0 HB2 ASN A 18 3.583 -0.998 -0.986 1.00 0.00 H new ATOM 0 HB3 ASN A 18 3.440 -0.093 0.508 1.00 0.00 H new ATOM 0 HD21 ASN A 18 3.686 3.103 -0.971 1.00 0.00 H new ATOM 0 HD22 ASN A 18 3.597 2.151 0.514 1.00 0.00 H new ATOM 322 N LEU A 19 6.424 -0.442 2.209 1.00 0.00 N ATOM 323 CA LEU A 19 6.906 0.242 3.402 1.00 0.00 C ATOM 324 C LEU A 19 8.413 0.460 3.323 1.00 0.00 C ATOM 325 O LEU A 19 8.942 1.429 3.868 1.00 0.00 O ATOM 326 CB LEU A 19 6.555 -0.564 4.656 1.00 0.00 C ATOM 327 CG LEU A 19 5.347 -0.047 5.438 1.00 0.00 C ATOM 328 CD1 LEU A 19 4.997 -1.001 6.570 1.00 0.00 C ATOM 329 CD2 LEU A 19 5.622 1.348 5.980 1.00 0.00 C ATOM 0 H LEU A 19 6.497 -1.459 2.245 1.00 0.00 H new ATOM 0 HA LEU A 19 6.417 1.215 3.461 1.00 0.00 H new ATOM 0 HB2 LEU A 19 6.365 -1.597 4.365 1.00 0.00 H new ATOM 0 HB3 LEU A 19 7.421 -0.573 5.318 1.00 0.00 H new ATOM 0 HG LEU A 19 4.495 0.009 4.761 1.00 0.00 H new ATOM 0 HD11 LEU A 19 4.135 -0.617 7.116 1.00 0.00 H new ATOM 0 HD12 LEU A 19 4.759 -1.982 6.159 1.00 0.00 H new ATOM 0 HD13 LEU A 19 5.846 -1.088 7.248 1.00 0.00 H new ATOM 0 HD21 LEU A 19 4.752 1.701 6.534 1.00 0.00 H new ATOM 0 HD22 LEU A 19 6.486 1.317 6.643 1.00 0.00 H new ATOM 0 HD23 LEU A 19 5.825 2.027 5.152 1.00 0.00 H new ATOM 341 N TYR A 20 9.099 -0.448 2.635 1.00 0.00 N ATOM 342 CA TYR A 20 10.543 -0.359 2.476 1.00 0.00 C ATOM 343 C TYR A 20 10.924 -0.369 1.000 1.00 0.00 C ATOM 344 O TYR A 20 11.688 0.479 0.538 1.00 0.00 O ATOM 345 CB TYR A 20 11.231 -1.517 3.202 1.00 0.00 C ATOM 346 CG TYR A 20 10.690 -2.877 2.824 1.00 0.00 C ATOM 347 CD1 TYR A 20 9.452 -3.307 3.284 1.00 0.00 C ATOM 348 CD2 TYR A 20 11.418 -3.731 2.006 1.00 0.00 C ATOM 349 CE1 TYR A 20 8.954 -4.550 2.940 1.00 0.00 C ATOM 350 CE2 TYR A 20 10.927 -4.976 1.656 1.00 0.00 C ATOM 351 CZ TYR A 20 9.696 -5.379 2.126 1.00 0.00 C ATOM 352 OH TYR A 20 9.204 -6.618 1.781 1.00 0.00 O ATOM 0 H TYR A 20 8.675 -1.255 2.178 1.00 0.00 H new ATOM 0 HA TYR A 20 10.877 0.581 2.915 1.00 0.00 H new ATOM 0 HB2 TYR A 20 12.299 -1.487 2.985 1.00 0.00 H new ATOM 0 HB3 TYR A 20 11.120 -1.377 4.277 1.00 0.00 H new ATOM 0 HD1 TYR A 20 8.868 -2.659 3.921 1.00 0.00 H new ATOM 0 HD2 TYR A 20 12.384 -3.418 1.637 1.00 0.00 H new ATOM 0 HE1 TYR A 20 7.990 -4.870 3.307 1.00 0.00 H new ATOM 0 HE2 TYR A 20 11.505 -5.628 1.018 1.00 0.00 H new ATOM 0 HH TYR A 20 8.224 -6.599 1.804 1.00 0.00 H new ATOM 362 N ARG A 21 10.386 -1.336 0.264 1.00 0.00 N ATOM 363 CA ARG A 21 10.665 -1.463 -1.157 1.00 0.00 C ATOM 364 C ARG A 21 10.244 -0.208 -1.912 1.00 0.00 C ATOM 365 O ARG A 21 10.970 0.281 -2.777 1.00 0.00 O ATOM 366 CB ARG A 21 9.949 -2.687 -1.732 1.00 0.00 C ATOM 367 CG ARG A 21 10.795 -3.950 -1.721 1.00 0.00 C ATOM 368 CD ARG A 21 11.959 -3.850 -2.693 1.00 0.00 C ATOM 369 NE ARG A 21 13.176 -4.452 -2.155 1.00 0.00 N ATOM 370 CZ ARG A 21 14.390 -4.250 -2.664 1.00 0.00 C ATOM 371 NH1 ARG A 21 14.552 -3.466 -3.723 1.00 0.00 N ATOM 372 NH2 ARG A 21 15.444 -4.835 -2.112 1.00 0.00 N ATOM 0 H ARG A 21 9.752 -2.045 0.633 1.00 0.00 H new ATOM 0 HA ARG A 21 11.741 -1.591 -1.279 1.00 0.00 H new ATOM 0 HB2 ARG A 21 9.038 -2.866 -1.161 1.00 0.00 H new ATOM 0 HB3 ARG A 21 9.646 -2.472 -2.757 1.00 0.00 H new ATOM 0 HG2 ARG A 21 11.174 -4.126 -0.714 1.00 0.00 H new ATOM 0 HG3 ARG A 21 10.174 -4.807 -1.982 1.00 0.00 H new ATOM 0 HD2 ARG A 21 11.694 -4.343 -3.628 1.00 0.00 H new ATOM 0 HD3 ARG A 21 12.146 -2.802 -2.927 1.00 0.00 H new ATOM 0 HE ARG A 21 13.091 -5.063 -1.342 1.00 0.00 H new ATOM 0 HH11 ARG A 21 13.744 -3.014 -4.152 1.00 0.00 H new ATOM 0 HH12 ARG A 21 15.484 -3.315 -4.108 1.00 0.00 H new ATOM 0 HH21 ARG A 21 15.324 -5.439 -1.299 1.00 0.00 H new ATOM 0 HH22 ARG A 21 16.374 -4.681 -2.501 1.00 0.00 H new ATOM 386 N ALA A 22 9.065 0.305 -1.580 1.00 0.00 N ATOM 387 CA ALA A 22 8.543 1.501 -2.228 1.00 0.00 C ATOM 388 C ALA A 22 9.285 2.749 -1.764 1.00 0.00 C ATOM 389 O ALA A 22 9.793 3.520 -2.578 1.00 0.00 O ATOM 390 CB ALA A 22 7.052 1.641 -1.956 1.00 0.00 C ATOM 0 H ALA A 22 8.453 -0.089 -0.866 1.00 0.00 H new ATOM 0 HA ALA A 22 8.699 1.397 -3.302 1.00 0.00 H new ATOM 0 HB1 ALA A 22 6.675 2.539 -2.446 1.00 0.00 H new ATOM 0 HB2 ALA A 22 6.528 0.768 -2.345 1.00 0.00 H new ATOM 0 HB3 ALA A 22 6.884 1.716 -0.882 1.00 0.00 H new ATOM 396 N ILE A 23 9.343 2.945 -0.450 1.00 0.00 N ATOM 397 CA ILE A 23 10.021 4.101 0.123 1.00 0.00 C ATOM 398 C ILE A 23 11.429 4.251 -0.444 1.00 0.00 C ATOM 399 O ILE A 23 11.786 5.298 -0.985 1.00 0.00 O ATOM 400 CB ILE A 23 10.104 4.005 1.661 1.00 0.00 C ATOM 401 CG1 ILE A 23 8.720 3.737 2.257 1.00 0.00 C ATOM 402 CG2 ILE A 23 10.697 5.279 2.242 1.00 0.00 C ATOM 403 CD1 ILE A 23 7.670 4.741 1.830 1.00 0.00 C ATOM 0 H ILE A 23 8.928 2.317 0.238 1.00 0.00 H new ATOM 0 HA ILE A 23 9.429 4.976 -0.145 1.00 0.00 H new ATOM 0 HB ILE A 23 10.757 3.172 1.920 1.00 0.00 H new ATOM 0 HG12 ILE A 23 8.395 2.738 1.965 1.00 0.00 H new ATOM 0 HG13 ILE A 23 8.795 3.743 3.344 1.00 0.00 H new ATOM 0 HG21 ILE A 23 10.748 5.194 3.327 1.00 0.00 H new ATOM 0 HG22 ILE A 23 11.700 5.429 1.842 1.00 0.00 H new ATOM 0 HG23 ILE A 23 10.069 6.128 1.974 1.00 0.00 H new ATOM 0 HD11 ILE A 23 6.715 4.487 2.291 1.00 0.00 H new ATOM 0 HD12 ILE A 23 7.972 5.740 2.146 1.00 0.00 H new ATOM 0 HD13 ILE A 23 7.566 4.720 0.745 1.00 0.00 H new ATOM 415 N LYS A 24 12.221 3.195 -0.313 1.00 0.00 N ATOM 416 CA LYS A 24 13.590 3.195 -0.805 1.00 0.00 C ATOM 417 C LYS A 24 13.643 3.538 -2.292 1.00 0.00 C ATOM 418 O LYS A 24 14.656 4.031 -2.788 1.00 0.00 O ATOM 419 CB LYS A 24 14.241 1.832 -0.560 1.00 0.00 C ATOM 420 CG LYS A 24 14.756 1.651 0.858 1.00 0.00 C ATOM 421 CD LYS A 24 15.964 0.730 0.901 1.00 0.00 C ATOM 422 CE LYS A 24 17.032 1.252 1.849 1.00 0.00 C ATOM 423 NZ LYS A 24 16.625 1.112 3.275 1.00 0.00 N ATOM 0 H LYS A 24 11.935 2.323 0.133 1.00 0.00 H new ATOM 0 HA LYS A 24 14.142 3.960 -0.259 1.00 0.00 H new ATOM 0 HB2 LYS A 24 13.516 1.048 -0.777 1.00 0.00 H new ATOM 0 HB3 LYS A 24 15.069 1.703 -1.258 1.00 0.00 H new ATOM 0 HG2 LYS A 24 15.023 2.622 1.275 1.00 0.00 H new ATOM 0 HG3 LYS A 24 13.963 1.242 1.484 1.00 0.00 H new ATOM 0 HD2 LYS A 24 15.652 -0.266 1.216 1.00 0.00 H new ATOM 0 HD3 LYS A 24 16.383 0.631 -0.101 1.00 0.00 H new ATOM 0 HE2 LYS A 24 17.962 0.709 1.682 1.00 0.00 H new ATOM 0 HE3 LYS A 24 17.231 2.301 1.630 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 17.380 1.479 3.889 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 15.751 1.651 3.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 16.460 0.108 3.492 1.00 0.00 H new ATOM 437 N LYS A 25 12.548 3.276 -3.000 1.00 0.00 N ATOM 438 CA LYS A 25 12.475 3.557 -4.429 1.00 0.00 C ATOM 439 C LYS A 25 11.836 4.921 -4.685 1.00 0.00 C ATOM 440 O LYS A 25 11.032 5.080 -5.604 1.00 0.00 O ATOM 441 CB LYS A 25 11.684 2.458 -5.145 1.00 0.00 C ATOM 442 CG LYS A 25 12.525 1.635 -6.109 1.00 0.00 C ATOM 443 CD LYS A 25 12.713 0.210 -5.612 1.00 0.00 C ATOM 444 CE LYS A 25 14.118 -0.298 -5.898 1.00 0.00 C ATOM 445 NZ LYS A 25 14.111 -1.709 -6.377 1.00 0.00 N ATOM 0 H LYS A 25 11.699 2.869 -2.607 1.00 0.00 H new ATOM 0 HA LYS A 25 13.490 3.577 -4.825 1.00 0.00 H new ATOM 0 HB2 LYS A 25 11.245 1.794 -4.401 1.00 0.00 H new ATOM 0 HB3 LYS A 25 10.859 2.913 -5.693 1.00 0.00 H new ATOM 0 HG2 LYS A 25 12.046 1.619 -7.088 1.00 0.00 H new ATOM 0 HG3 LYS A 25 13.499 2.107 -6.238 1.00 0.00 H new ATOM 0 HD2 LYS A 25 12.521 0.169 -4.540 1.00 0.00 H new ATOM 0 HD3 LYS A 25 11.984 -0.443 -6.092 1.00 0.00 H new ATOM 0 HE2 LYS A 25 14.588 0.338 -6.648 1.00 0.00 H new ATOM 0 HE3 LYS A 25 14.722 -0.224 -4.994 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 15.007 -2.168 -6.118 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 13.320 -2.221 -5.937 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 14.001 -1.724 -7.411 1.00 0.00 H new ATOM 459 N LYS A 26 12.202 5.904 -3.868 1.00 0.00 N ATOM 460 CA LYS A 26 11.666 7.253 -4.008 1.00 0.00 C ATOM 461 C LYS A 26 12.310 7.974 -5.187 1.00 0.00 C ATOM 462 O LYS A 26 13.501 7.715 -5.460 1.00 0.00 O ATOM 463 CB LYS A 26 11.892 8.051 -2.723 1.00 0.00 C ATOM 464 CG LYS A 26 10.853 9.134 -2.488 1.00 0.00 C ATOM 465 CD LYS A 26 9.569 8.559 -1.914 1.00 0.00 C ATOM 466 CE LYS A 26 9.781 8.013 -0.511 1.00 0.00 C ATOM 467 NZ LYS A 26 8.614 8.286 0.374 1.00 0.00 N ATOM 468 OXT LYS A 26 11.619 8.793 -5.829 1.00 0.00 O ATOM 0 H LYS A 26 12.867 5.791 -3.103 1.00 0.00 H new ATOM 0 HA LYS A 26 10.595 7.173 -4.194 1.00 0.00 H new ATOM 0 HB2 LYS A 26 11.889 7.366 -1.875 1.00 0.00 H new ATOM 0 HB3 LYS A 26 12.880 8.509 -2.759 1.00 0.00 H new ATOM 0 HG2 LYS A 26 11.255 9.883 -1.805 1.00 0.00 H new ATOM 0 HG3 LYS A 26 10.637 9.642 -3.428 1.00 0.00 H new ATOM 0 HD2 LYS A 26 8.801 9.332 -1.892 1.00 0.00 H new ATOM 0 HD3 LYS A 26 9.203 7.764 -2.564 1.00 0.00 H new ATOM 0 HE2 LYS A 26 9.954 6.938 -0.562 1.00 0.00 H new ATOM 0 HE3 LYS A 26 10.676 8.460 -0.079 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 8.798 7.898 1.321 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 8.464 9.313 0.444 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 7.764 7.838 -0.024 1.00 0.00 H new TER 482 LYS A 26