USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 235 hydrogens (2 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 GLY N :NH3+ -113:sc= 0.303 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ -154:sc= -0.0796 (180deg=-0.565) USER MOD Single : A 10 THR OG1 : rot -96:sc= -0.194 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 GLN : amide:sc= -0.717 K(o=-0.72,f=-0.13) USER MOD Single : A 26 GLN : amide:sc= -0.0188 X(o=-0.019,f=-0.4) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.200 -2.990 -4.197 1.00 1.00 N ATOM 2 CA GLY A 1 3.967 -3.436 -3.473 1.00 1.00 C ATOM 3 C GLY A 1 2.808 -3.225 -4.449 1.00 1.00 C ATOM 4 O GLY A 1 3.069 -2.767 -5.543 1.00 1.00 O ATOM 0 H1 GLY A 1 5.813 -3.811 -4.376 1.00 1.00 H new ATOM 0 H2 GLY A 1 4.932 -2.554 -5.102 1.00 1.00 H new ATOM 0 H3 GLY A 1 5.712 -2.296 -3.616 1.00 1.00 H new ATOM 0 HA2 GLY A 1 4.044 -4.483 -3.179 1.00 1.00 H new ATOM 0 HA3 GLY A 1 3.819 -2.858 -2.561 1.00 1.00 H new ATOM 10 N ILE A 2 1.594 -3.540 -4.070 1.00 1.00 N ATOM 11 CA ILE A 2 0.437 -3.344 -5.010 1.00 1.00 C ATOM 12 C ILE A 2 -0.524 -2.222 -4.561 1.00 1.00 C ATOM 13 O ILE A 2 -1.252 -1.686 -5.369 1.00 1.00 O ATOM 14 CB ILE A 2 -0.319 -4.713 -5.132 1.00 1.00 C ATOM 15 CG1 ILE A 2 -0.394 -5.502 -3.782 1.00 1.00 C ATOM 16 CG2 ILE A 2 0.435 -5.599 -6.154 1.00 1.00 C ATOM 17 CD1 ILE A 2 -1.239 -4.758 -2.724 1.00 1.00 C ATOM 0 H ILE A 2 1.351 -3.923 -3.156 1.00 1.00 H new ATOM 0 HA ILE A 2 0.824 -3.025 -5.978 1.00 1.00 H new ATOM 0 HB ILE A 2 -1.339 -4.488 -5.442 1.00 1.00 H new ATOM 0 HG12 ILE A 2 -0.823 -6.488 -3.961 1.00 1.00 H new ATOM 0 HG13 ILE A 2 0.614 -5.658 -3.397 1.00 1.00 H new ATOM 0 HG21 ILE A 2 -0.076 -6.557 -6.252 1.00 1.00 H new ATOM 0 HG22 ILE A 2 0.458 -5.099 -7.122 1.00 1.00 H new ATOM 0 HG23 ILE A 2 1.455 -5.766 -5.808 1.00 1.00 H new ATOM 0 HD11 ILE A 2 -1.264 -5.341 -1.803 1.00 1.00 H new ATOM 0 HD12 ILE A 2 -0.795 -3.783 -2.524 1.00 1.00 H new ATOM 0 HD13 ILE A 2 -2.254 -4.625 -3.097 1.00 1.00 H new ATOM 29 N GLY A 3 -0.483 -1.914 -3.289 1.00 1.00 N ATOM 30 CA GLY A 3 -1.329 -0.853 -2.628 1.00 1.00 C ATOM 31 C GLY A 3 -2.200 0.028 -3.535 1.00 1.00 C ATOM 32 O GLY A 3 -3.406 -0.119 -3.568 1.00 1.00 O ATOM 0 H GLY A 3 0.143 -2.384 -2.636 1.00 1.00 H new ATOM 0 HA2 GLY A 3 -1.983 -1.345 -1.909 1.00 1.00 H new ATOM 0 HA3 GLY A 3 -0.666 -0.200 -2.061 1.00 1.00 H new ATOM 36 N ALA A 4 -1.568 0.921 -4.255 1.00 1.00 N ATOM 37 CA ALA A 4 -2.341 1.828 -5.165 1.00 1.00 C ATOM 38 C ALA A 4 -2.277 1.328 -6.597 1.00 1.00 C ATOM 39 O ALA A 4 -3.015 1.785 -7.444 1.00 1.00 O ATOM 40 CB ALA A 4 -1.762 3.238 -5.117 1.00 1.00 C ATOM 0 H ALA A 4 -0.558 1.063 -4.254 1.00 1.00 H new ATOM 0 HA ALA A 4 -3.377 1.839 -4.828 1.00 1.00 H new ATOM 0 HB1 ALA A 4 -2.331 3.888 -5.782 1.00 1.00 H new ATOM 0 HB2 ALA A 4 -1.820 3.621 -4.098 1.00 1.00 H new ATOM 0 HB3 ALA A 4 -0.720 3.215 -5.437 1.00 1.00 H new ATOM 46 N VAL A 5 -1.403 0.393 -6.840 1.00 1.00 N ATOM 47 CA VAL A 5 -1.262 -0.168 -8.217 1.00 1.00 C ATOM 48 C VAL A 5 -2.642 -0.765 -8.497 1.00 1.00 C ATOM 49 O VAL A 5 -3.195 -0.633 -9.572 1.00 1.00 O ATOM 50 CB VAL A 5 -0.159 -1.265 -8.221 1.00 1.00 C ATOM 51 CG1 VAL A 5 0.161 -1.648 -9.680 1.00 1.00 C ATOM 52 CG2 VAL A 5 1.130 -0.721 -7.548 1.00 1.00 C ATOM 0 H VAL A 5 -0.777 -0.010 -6.143 1.00 1.00 H new ATOM 0 HA VAL A 5 -0.969 0.566 -8.968 1.00 1.00 H new ATOM 0 HB VAL A 5 -0.514 -2.136 -7.670 1.00 1.00 H new ATOM 0 HG11 VAL A 5 0.934 -2.417 -9.693 1.00 1.00 H new ATOM 0 HG12 VAL A 5 -0.739 -2.030 -10.162 1.00 1.00 H new ATOM 0 HG13 VAL A 5 0.515 -0.768 -10.218 1.00 1.00 H new ATOM 0 HG21 VAL A 5 1.898 -1.494 -7.554 1.00 1.00 H new ATOM 0 HG22 VAL A 5 1.488 0.150 -8.097 1.00 1.00 H new ATOM 0 HG23 VAL A 5 0.911 -0.436 -6.519 1.00 1.00 H new ATOM 62 N LEU A 6 -3.157 -1.404 -7.475 1.00 1.00 N ATOM 63 CA LEU A 6 -4.505 -2.040 -7.581 1.00 1.00 C ATOM 64 C LEU A 6 -5.576 -0.994 -7.920 1.00 1.00 C ATOM 65 O LEU A 6 -6.656 -1.361 -8.334 1.00 1.00 O ATOM 66 CB LEU A 6 -4.889 -2.714 -6.241 1.00 1.00 C ATOM 67 CG LEU A 6 -3.874 -3.805 -5.815 1.00 1.00 C ATOM 68 CD1 LEU A 6 -4.419 -4.524 -4.565 1.00 1.00 C ATOM 69 CD2 LEU A 6 -3.673 -4.848 -6.941 1.00 1.00 C ATOM 0 H LEU A 6 -2.700 -1.512 -6.570 1.00 1.00 H new ATOM 0 HA LEU A 6 -4.457 -2.785 -8.375 1.00 1.00 H new ATOM 0 HB2 LEU A 6 -4.951 -1.955 -5.461 1.00 1.00 H new ATOM 0 HB3 LEU A 6 -5.880 -3.159 -6.332 1.00 1.00 H new ATOM 0 HG LEU A 6 -2.916 -3.329 -5.606 1.00 1.00 H new ATOM 0 HD11 LEU A 6 -3.715 -5.295 -4.253 1.00 1.00 H new ATOM 0 HD12 LEU A 6 -4.548 -3.803 -3.758 1.00 1.00 H new ATOM 0 HD13 LEU A 6 -5.380 -4.983 -4.799 1.00 1.00 H new ATOM 0 HD21 LEU A 6 -2.956 -5.602 -6.615 1.00 1.00 H new ATOM 0 HD22 LEU A 6 -4.625 -5.327 -7.167 1.00 1.00 H new ATOM 0 HD23 LEU A 6 -3.296 -4.351 -7.835 1.00 1.00 H new ATOM 81 N LYS A 7 -5.256 0.264 -7.741 1.00 1.00 N ATOM 82 CA LYS A 7 -6.217 1.381 -8.035 1.00 1.00 C ATOM 83 C LYS A 7 -5.894 2.027 -9.398 1.00 1.00 C ATOM 84 O LYS A 7 -6.586 2.930 -9.823 1.00 1.00 O ATOM 85 CB LYS A 7 -6.124 2.460 -6.909 1.00 1.00 C ATOM 86 CG LYS A 7 -7.150 2.159 -5.771 1.00 1.00 C ATOM 87 CD LYS A 7 -6.721 2.884 -4.455 1.00 1.00 C ATOM 88 CE LYS A 7 -7.947 3.206 -3.557 1.00 1.00 C ATOM 89 NZ LYS A 7 -8.836 4.191 -4.248 1.00 1.00 N ATOM 0 H LYS A 7 -4.348 0.574 -7.395 1.00 1.00 H new ATOM 0 HA LYS A 7 -7.227 0.974 -8.071 1.00 1.00 H new ATOM 0 HB2 LYS A 7 -5.114 2.479 -6.499 1.00 1.00 H new ATOM 0 HB3 LYS A 7 -6.317 3.448 -7.328 1.00 1.00 H new ATOM 0 HG2 LYS A 7 -8.144 2.490 -6.070 1.00 1.00 H new ATOM 0 HG3 LYS A 7 -7.210 1.084 -5.600 1.00 1.00 H new ATOM 0 HD2 LYS A 7 -6.020 2.256 -3.904 1.00 1.00 H new ATOM 0 HD3 LYS A 7 -6.197 3.807 -4.701 1.00 1.00 H new ATOM 0 HE2 LYS A 7 -8.500 2.292 -3.340 1.00 1.00 H new ATOM 0 HE3 LYS A 7 -7.613 3.611 -2.602 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 -9.375 4.728 -3.540 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 -8.257 4.845 -4.812 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 -9.495 3.685 -4.874 1.00 1.00 H new ATOM 103 N VAL A 8 -4.856 1.558 -10.041 1.00 1.00 N ATOM 104 CA VAL A 8 -4.452 2.108 -11.375 1.00 1.00 C ATOM 105 C VAL A 8 -5.142 1.331 -12.514 1.00 1.00 C ATOM 106 O VAL A 8 -5.691 1.917 -13.433 1.00 1.00 O ATOM 107 CB VAL A 8 -2.903 1.994 -11.453 1.00 1.00 C ATOM 108 CG1 VAL A 8 -2.364 2.064 -12.896 1.00 1.00 C ATOM 109 CG2 VAL A 8 -2.273 3.096 -10.576 1.00 1.00 C ATOM 0 H VAL A 8 -4.261 0.806 -9.695 1.00 1.00 H new ATOM 0 HA VAL A 8 -4.759 3.148 -11.487 1.00 1.00 H new ATOM 0 HB VAL A 8 -2.622 1.010 -11.078 1.00 1.00 H new ATOM 0 HG11 VAL A 8 -1.277 1.979 -12.883 1.00 1.00 H new ATOM 0 HG12 VAL A 8 -2.785 1.247 -13.482 1.00 1.00 H new ATOM 0 HG13 VAL A 8 -2.648 3.016 -13.345 1.00 1.00 H new ATOM 0 HG21 VAL A 8 -1.187 3.023 -10.625 1.00 1.00 H new ATOM 0 HG22 VAL A 8 -2.588 4.074 -10.939 1.00 1.00 H new ATOM 0 HG23 VAL A 8 -2.599 2.970 -9.544 1.00 1.00 H new ATOM 119 N LEU A 9 -5.099 0.026 -12.405 1.00 1.00 N ATOM 120 CA LEU A 9 -5.735 -0.824 -13.466 1.00 1.00 C ATOM 121 C LEU A 9 -7.203 -1.156 -13.176 1.00 1.00 C ATOM 122 O LEU A 9 -7.774 -2.093 -13.698 1.00 1.00 O ATOM 123 CB LEU A 9 -4.902 -2.101 -13.606 1.00 1.00 C ATOM 124 CG LEU A 9 -5.170 -3.144 -12.498 1.00 1.00 C ATOM 125 CD1 LEU A 9 -3.971 -4.085 -12.532 1.00 1.00 C ATOM 126 CD2 LEU A 9 -5.276 -2.504 -11.104 1.00 1.00 C ATOM 0 H LEU A 9 -4.658 -0.484 -11.640 1.00 1.00 H new ATOM 0 HA LEU A 9 -5.747 -0.262 -14.400 1.00 1.00 H new ATOM 0 HB2 LEU A 9 -5.108 -2.554 -14.576 1.00 1.00 H new ATOM 0 HB3 LEU A 9 -3.845 -1.837 -13.596 1.00 1.00 H new ATOM 0 HG LEU A 9 -6.119 -3.649 -12.676 1.00 1.00 H new ATOM 0 HD11 LEU A 9 -4.091 -4.855 -11.770 1.00 1.00 H new ATOM 0 HD12 LEU A 9 -3.904 -4.554 -13.514 1.00 1.00 H new ATOM 0 HD13 LEU A 9 -3.059 -3.520 -12.337 1.00 1.00 H new ATOM 0 HD21 LEU A 9 -5.465 -3.279 -10.361 1.00 1.00 H new ATOM 0 HD22 LEU A 9 -4.343 -1.993 -10.866 1.00 1.00 H new ATOM 0 HD23 LEU A 9 -6.096 -1.786 -11.095 1.00 1.00 H new ATOM 138 N THR A 10 -7.766 -0.350 -12.325 1.00 1.00 N ATOM 139 CA THR A 10 -9.194 -0.506 -11.914 1.00 1.00 C ATOM 140 C THR A 10 -10.060 0.541 -12.616 1.00 1.00 C ATOM 141 O THR A 10 -11.266 0.407 -12.680 1.00 1.00 O ATOM 142 CB THR A 10 -9.282 -0.329 -10.385 1.00 1.00 C ATOM 143 OG1 THR A 10 -7.987 0.132 -10.017 1.00 1.00 O ATOM 144 CG2 THR A 10 -9.436 -1.686 -9.674 1.00 1.00 C ATOM 0 H THR A 10 -7.286 0.434 -11.883 1.00 1.00 H new ATOM 0 HA THR A 10 -9.557 -1.494 -12.196 1.00 1.00 H new ATOM 0 HB THR A 10 -10.118 0.319 -10.123 1.00 1.00 H new ATOM 0 HG1 THR A 10 -7.442 -0.626 -9.720 1.00 1.00 H new ATOM 0 HG21 THR A 10 -9.495 -1.528 -8.597 1.00 1.00 H new ATOM 0 HG22 THR A 10 -10.346 -2.177 -10.019 1.00 1.00 H new ATOM 0 HG23 THR A 10 -8.576 -2.316 -9.901 1.00 1.00 H new ATOM 152 N THR A 11 -9.414 1.557 -13.125 1.00 1.00 N ATOM 153 CA THR A 11 -10.169 2.634 -13.834 1.00 1.00 C ATOM 154 C THR A 11 -9.850 2.412 -15.310 1.00 1.00 C ATOM 155 O THR A 11 -10.717 2.103 -16.100 1.00 1.00 O ATOM 156 CB THR A 11 -9.673 4.035 -13.353 1.00 1.00 C ATOM 157 OG1 THR A 11 -9.241 3.880 -12.008 1.00 1.00 O ATOM 158 CG2 THR A 11 -10.839 5.014 -13.205 1.00 1.00 C ATOM 0 H THR A 11 -8.403 1.688 -13.082 1.00 1.00 H new ATOM 0 HA THR A 11 -11.242 2.602 -13.642 1.00 1.00 H new ATOM 0 HB THR A 11 -8.925 4.388 -14.062 1.00 1.00 H new ATOM 0 HG1 THR A 11 -8.919 4.740 -11.667 1.00 1.00 H new ATOM 0 HG21 THR A 11 -10.462 5.980 -12.869 1.00 1.00 H new ATOM 0 HG22 THR A 11 -11.338 5.134 -14.167 1.00 1.00 H new ATOM 0 HG23 THR A 11 -11.549 4.627 -12.474 1.00 1.00 H new ATOM 166 N GLY A 12 -8.601 2.581 -15.651 1.00 1.00 N ATOM 167 CA GLY A 12 -8.167 2.385 -17.058 1.00 1.00 C ATOM 168 C GLY A 12 -6.777 1.786 -16.945 1.00 1.00 C ATOM 169 O GLY A 12 -6.576 0.756 -16.338 1.00 1.00 O ATOM 0 H GLY A 12 -7.858 2.849 -15.006 1.00 1.00 H new ATOM 0 HA2 GLY A 12 -8.844 1.719 -17.593 1.00 1.00 H new ATOM 0 HA3 GLY A 12 -8.150 3.329 -17.604 1.00 1.00 H new ATOM 173 N LEU A 13 -5.858 2.481 -17.545 1.00 1.00 N ATOM 174 CA LEU A 13 -4.425 2.082 -17.556 1.00 1.00 C ATOM 175 C LEU A 13 -3.624 3.394 -17.705 1.00 1.00 C ATOM 176 O LEU A 13 -3.001 3.632 -18.723 1.00 1.00 O ATOM 177 CB LEU A 13 -4.190 1.116 -18.748 1.00 1.00 C ATOM 178 CG LEU A 13 -4.052 -0.338 -18.242 1.00 1.00 C ATOM 179 CD1 LEU A 13 -4.197 -1.286 -19.449 1.00 1.00 C ATOM 180 CD2 LEU A 13 -2.657 -0.537 -17.599 1.00 1.00 C ATOM 0 H LEU A 13 -6.049 3.346 -18.050 1.00 1.00 H new ATOM 0 HA LEU A 13 -4.115 1.559 -16.651 1.00 1.00 H new ATOM 0 HB2 LEU A 13 -5.020 1.186 -19.451 1.00 1.00 H new ATOM 0 HB3 LEU A 13 -3.289 1.407 -19.289 1.00 1.00 H new ATOM 0 HG LEU A 13 -4.820 -0.549 -17.498 1.00 1.00 H new ATOM 0 HD11 LEU A 13 -4.103 -2.319 -19.114 1.00 1.00 H new ATOM 0 HD12 LEU A 13 -5.174 -1.142 -19.910 1.00 1.00 H new ATOM 0 HD13 LEU A 13 -3.417 -1.069 -20.178 1.00 1.00 H new ATOM 0 HD21 LEU A 13 -2.563 -1.563 -17.243 1.00 1.00 H new ATOM 0 HD22 LEU A 13 -1.883 -0.338 -18.340 1.00 1.00 H new ATOM 0 HD23 LEU A 13 -2.542 0.150 -16.760 1.00 1.00 H new ATOM 192 N PRO A 14 -3.668 4.233 -16.694 1.00 1.00 N ATOM 193 CA PRO A 14 -2.851 5.478 -16.609 1.00 1.00 C ATOM 194 C PRO A 14 -3.083 6.413 -17.812 1.00 1.00 C ATOM 195 O PRO A 14 -3.838 7.361 -17.736 1.00 1.00 O ATOM 196 CB PRO A 14 -3.217 6.189 -15.287 1.00 1.00 C ATOM 197 CG PRO A 14 -3.913 5.096 -14.457 1.00 1.00 C ATOM 198 CD PRO A 14 -4.518 4.114 -15.469 1.00 1.00 C ATOM 0 HA PRO A 14 -1.793 5.215 -16.629 1.00 1.00 H new ATOM 0 HB2 PRO A 14 -2.331 6.571 -14.781 1.00 1.00 H new ATOM 0 HB3 PRO A 14 -3.877 7.039 -15.460 1.00 1.00 H new ATOM 0 HG2 PRO A 14 -3.202 4.592 -13.802 1.00 1.00 H new ATOM 0 HG3 PRO A 14 -4.686 5.524 -13.819 1.00 1.00 H new ATOM 0 HD2 PRO A 14 -4.509 3.095 -15.082 1.00 1.00 H new ATOM 0 HD3 PRO A 14 -5.557 4.363 -15.686 1.00 1.00 H new ATOM 206 N ALA A 15 -2.431 6.130 -18.906 1.00 1.00 N ATOM 207 CA ALA A 15 -2.600 6.992 -20.116 1.00 1.00 C ATOM 208 C ALA A 15 -3.540 6.398 -21.169 1.00 1.00 C ATOM 209 O ALA A 15 -3.959 7.108 -22.061 1.00 1.00 O ATOM 210 CB ALA A 15 -1.233 7.230 -20.752 1.00 1.00 C ATOM 0 H ALA A 15 -1.791 5.344 -19.017 1.00 1.00 H new ATOM 0 HA ALA A 15 -3.054 7.923 -19.776 1.00 1.00 H new ATOM 0 HB1 ALA A 15 -1.347 7.858 -21.636 1.00 1.00 H new ATOM 0 HB2 ALA A 15 -0.580 7.727 -20.035 1.00 1.00 H new ATOM 0 HB3 ALA A 15 -0.794 6.275 -21.040 1.00 1.00 H new ATOM 216 N LEU A 16 -3.862 5.136 -21.070 1.00 1.00 N ATOM 217 CA LEU A 16 -4.781 4.515 -22.088 1.00 1.00 C ATOM 218 C LEU A 16 -6.031 5.353 -22.408 1.00 1.00 C ATOM 219 O LEU A 16 -6.415 5.514 -23.557 1.00 1.00 O ATOM 220 CB LEU A 16 -5.183 3.132 -21.562 1.00 1.00 C ATOM 221 CG LEU A 16 -4.150 2.063 -22.028 1.00 1.00 C ATOM 222 CD1 LEU A 16 -4.419 1.666 -23.499 1.00 1.00 C ATOM 223 CD2 LEU A 16 -2.675 2.527 -21.885 1.00 1.00 C ATOM 0 H LEU A 16 -3.535 4.506 -20.337 1.00 1.00 H new ATOM 0 HA LEU A 16 -4.241 4.451 -23.032 1.00 1.00 H new ATOM 0 HB2 LEU A 16 -5.235 3.149 -20.473 1.00 1.00 H new ATOM 0 HB3 LEU A 16 -6.177 2.871 -21.924 1.00 1.00 H new ATOM 0 HG LEU A 16 -4.283 1.205 -21.369 1.00 1.00 H new ATOM 0 HD11 LEU A 16 -3.691 0.918 -23.813 1.00 1.00 H new ATOM 0 HD12 LEU A 16 -5.424 1.253 -23.586 1.00 1.00 H new ATOM 0 HD13 LEU A 16 -4.332 2.547 -24.135 1.00 1.00 H new ATOM 0 HD21 LEU A 16 -2.009 1.735 -22.227 1.00 1.00 H new ATOM 0 HD22 LEU A 16 -2.515 3.421 -22.488 1.00 1.00 H new ATOM 0 HD23 LEU A 16 -2.464 2.752 -20.839 1.00 1.00 H new ATOM 235 N ILE A 17 -6.631 5.877 -21.371 1.00 1.00 N ATOM 236 CA ILE A 17 -7.858 6.711 -21.552 1.00 1.00 C ATOM 237 C ILE A 17 -7.516 7.950 -22.384 1.00 1.00 C ATOM 238 O ILE A 17 -8.360 8.533 -23.032 1.00 1.00 O ATOM 239 CB ILE A 17 -8.423 7.148 -20.160 1.00 1.00 C ATOM 240 CG1 ILE A 17 -7.424 7.006 -18.979 1.00 1.00 C ATOM 241 CG2 ILE A 17 -9.661 6.319 -19.857 1.00 1.00 C ATOM 242 CD1 ILE A 17 -6.227 7.936 -19.229 1.00 1.00 C ATOM 0 H ILE A 17 -6.324 5.764 -20.405 1.00 1.00 H new ATOM 0 HA ILE A 17 -8.615 6.123 -22.070 1.00 1.00 H new ATOM 0 HB ILE A 17 -8.644 8.212 -20.241 1.00 1.00 H new ATOM 0 HG12 ILE A 17 -7.912 7.263 -18.039 1.00 1.00 H new ATOM 0 HG13 ILE A 17 -7.088 5.973 -18.891 1.00 1.00 H new ATOM 0 HG21 ILE A 17 -10.067 6.612 -18.889 1.00 1.00 H new ATOM 0 HG22 ILE A 17 -10.410 6.487 -20.631 1.00 1.00 H new ATOM 0 HG23 ILE A 17 -9.395 5.262 -19.834 1.00 1.00 H new ATOM 0 HD11 ILE A 17 -5.518 7.845 -18.406 1.00 1.00 H new ATOM 0 HD12 ILE A 17 -5.738 7.657 -20.162 1.00 1.00 H new ATOM 0 HD13 ILE A 17 -6.575 8.967 -19.296 1.00 1.00 H new ATOM 254 N SER A 18 -6.268 8.318 -22.352 1.00 1.00 N ATOM 255 CA SER A 18 -5.803 9.506 -23.125 1.00 1.00 C ATOM 256 C SER A 18 -5.136 9.016 -24.407 1.00 1.00 C ATOM 257 O SER A 18 -4.623 9.803 -25.172 1.00 1.00 O ATOM 258 CB SER A 18 -4.791 10.306 -22.281 1.00 1.00 C ATOM 259 OG SER A 18 -5.594 11.320 -21.690 1.00 1.00 O ATOM 0 H SER A 18 -5.540 7.843 -21.818 1.00 1.00 H new ATOM 0 HA SER A 18 -6.647 10.152 -23.368 1.00 1.00 H new ATOM 0 HB2 SER A 18 -4.312 9.681 -21.527 1.00 1.00 H new ATOM 0 HB3 SER A 18 -3.997 10.728 -22.897 1.00 1.00 H new ATOM 0 HG SER A 18 -5.035 11.891 -21.123 1.00 1.00 H new ATOM 265 N TRP A 19 -5.148 7.731 -24.623 1.00 1.00 N ATOM 266 CA TRP A 19 -4.526 7.156 -25.850 1.00 1.00 C ATOM 267 C TRP A 19 -5.616 6.811 -26.866 1.00 1.00 C ATOM 268 O TRP A 19 -5.764 7.463 -27.884 1.00 1.00 O ATOM 269 CB TRP A 19 -3.703 5.885 -25.450 1.00 1.00 C ATOM 270 CG TRP A 19 -2.366 5.790 -26.223 1.00 1.00 C ATOM 271 CD1 TRP A 19 -1.122 5.601 -25.660 1.00 1.00 C ATOM 272 CD2 TRP A 19 -2.138 5.871 -27.584 1.00 1.00 C ATOM 273 NE1 TRP A 19 -0.173 5.567 -26.563 1.00 1.00 N ATOM 274 CE2 TRP A 19 -0.755 5.725 -27.723 1.00 1.00 C ATOM 275 CE3 TRP A 19 -2.921 6.041 -28.729 1.00 1.00 C ATOM 276 CZ2 TRP A 19 -0.166 5.751 -28.985 1.00 1.00 C ATOM 277 CZ3 TRP A 19 -2.332 6.067 -29.989 1.00 1.00 C ATOM 278 CH2 TRP A 19 -0.955 5.922 -30.117 1.00 1.00 C ATOM 0 H TRP A 19 -5.567 7.046 -23.995 1.00 1.00 H new ATOM 0 HA TRP A 19 -3.854 7.880 -26.310 1.00 1.00 H new ATOM 0 HB2 TRP A 19 -3.501 5.907 -24.379 1.00 1.00 H new ATOM 0 HB3 TRP A 19 -4.298 4.993 -25.644 1.00 1.00 H new ATOM 0 HD1 TRP A 19 -0.950 5.494 -24.599 1.00 1.00 H new ATOM 0 HE1 TRP A 19 0.825 5.442 -26.394 1.00 1.00 H new ATOM 0 HE3 TRP A 19 -3.991 6.153 -28.635 1.00 1.00 H new ATOM 0 HZ2 TRP A 19 0.904 5.638 -29.084 1.00 1.00 H new ATOM 0 HZ3 TRP A 19 -2.945 6.200 -30.868 1.00 1.00 H new ATOM 0 HH2 TRP A 19 -0.498 5.942 -31.096 1.00 1.00 H new ATOM 289 N ILE A 20 -6.391 5.803 -26.560 1.00 1.00 N ATOM 290 CA ILE A 20 -7.461 5.383 -27.489 1.00 1.00 C ATOM 291 C ILE A 20 -8.731 6.174 -27.253 1.00 1.00 C ATOM 292 O ILE A 20 -9.426 6.453 -28.206 1.00 1.00 O ATOM 293 CB ILE A 20 -7.663 3.849 -27.275 1.00 1.00 C ATOM 294 CG1 ILE A 20 -6.961 3.069 -28.423 1.00 1.00 C ATOM 295 CG2 ILE A 20 -9.155 3.516 -27.247 1.00 1.00 C ATOM 296 CD1 ILE A 20 -6.909 1.570 -28.076 1.00 1.00 C ATOM 0 H ILE A 20 -6.322 5.256 -25.702 1.00 1.00 H new ATOM 0 HA ILE A 20 -7.187 5.581 -28.525 1.00 1.00 H new ATOM 0 HB ILE A 20 -7.223 3.557 -26.321 1.00 1.00 H new ATOM 0 HG12 ILE A 20 -7.500 3.217 -29.359 1.00 1.00 H new ATOM 0 HG13 ILE A 20 -5.952 3.453 -28.572 1.00 1.00 H new ATOM 0 HG21 ILE A 20 -9.286 2.444 -27.097 1.00 1.00 H new ATOM 0 HG22 ILE A 20 -9.633 4.057 -26.431 1.00 1.00 H new ATOM 0 HG23 ILE A 20 -9.611 3.809 -28.193 1.00 1.00 H new ATOM 0 HD11 ILE A 20 -6.417 1.027 -28.883 1.00 1.00 H new ATOM 0 HD12 ILE A 20 -6.351 1.430 -27.150 1.00 1.00 H new ATOM 0 HD13 ILE A 20 -7.923 1.191 -27.949 1.00 1.00 H new ATOM 308 N LYS A 21 -9.041 6.529 -26.033 1.00 1.00 N ATOM 309 CA LYS A 21 -10.304 7.308 -25.876 1.00 1.00 C ATOM 310 C LYS A 21 -10.014 8.667 -26.513 1.00 1.00 C ATOM 311 O LYS A 21 -10.909 9.358 -26.949 1.00 1.00 O ATOM 312 CB LYS A 21 -10.653 7.432 -24.374 1.00 1.00 C ATOM 313 CG LYS A 21 -12.048 6.783 -24.175 1.00 1.00 C ATOM 314 CD LYS A 21 -12.643 7.174 -22.798 1.00 1.00 C ATOM 315 CE LYS A 21 -14.096 7.649 -23.001 1.00 1.00 C ATOM 316 NZ LYS A 21 -14.676 8.123 -21.711 1.00 1.00 N ATOM 0 H LYS A 21 -8.511 6.329 -25.185 1.00 1.00 H new ATOM 0 HA LYS A 21 -11.163 6.834 -26.352 1.00 1.00 H new ATOM 0 HB2 LYS A 21 -9.904 6.930 -23.762 1.00 1.00 H new ATOM 0 HB3 LYS A 21 -10.667 8.478 -24.067 1.00 1.00 H new ATOM 0 HG2 LYS A 21 -12.720 7.103 -24.971 1.00 1.00 H new ATOM 0 HG3 LYS A 21 -11.963 5.699 -24.246 1.00 1.00 H new ATOM 0 HD2 LYS A 21 -12.616 6.321 -22.119 1.00 1.00 H new ATOM 0 HD3 LYS A 21 -12.048 7.964 -22.341 1.00 1.00 H new ATOM 0 HE2 LYS A 21 -14.122 8.454 -23.736 1.00 1.00 H new ATOM 0 HE3 LYS A 21 -14.699 6.833 -23.400 1.00 1.00 H new ATOM 0 HZ1 LYS A 21 -15.655 8.439 -21.866 1.00 1.00 H new ATOM 0 HZ2 LYS A 21 -14.668 7.345 -21.020 1.00 1.00 H new ATOM 0 HZ3 LYS A 21 -14.110 8.915 -21.346 1.00 1.00 H new ATOM 330 N ARG A 22 -8.746 9.001 -26.558 1.00 1.00 N ATOM 331 CA ARG A 22 -8.321 10.294 -27.166 1.00 1.00 C ATOM 332 C ARG A 22 -8.456 10.053 -28.673 1.00 1.00 C ATOM 333 O ARG A 22 -9.221 10.725 -29.334 1.00 1.00 O ATOM 334 CB ARG A 22 -6.842 10.595 -26.768 1.00 1.00 C ATOM 335 CG ARG A 22 -6.313 11.872 -27.509 1.00 1.00 C ATOM 336 CD ARG A 22 -4.931 11.602 -28.174 1.00 1.00 C ATOM 337 NE ARG A 22 -3.894 11.515 -27.094 1.00 1.00 N ATOM 338 CZ ARG A 22 -2.862 12.302 -27.074 1.00 1.00 C ATOM 339 NH1 ARG A 22 -3.106 13.574 -26.988 1.00 1.00 N ATOM 340 NH2 ARG A 22 -1.673 11.773 -27.145 1.00 1.00 N ATOM 0 H ARG A 22 -7.985 8.427 -26.196 1.00 1.00 H new ATOM 0 HA ARG A 22 -8.911 11.149 -26.836 1.00 1.00 H new ATOM 0 HB2 ARG A 22 -6.774 10.740 -25.690 1.00 1.00 H new ATOM 0 HB3 ARG A 22 -6.213 9.740 -27.015 1.00 1.00 H new ATOM 0 HG2 ARG A 22 -7.032 12.179 -28.269 1.00 1.00 H new ATOM 0 HG3 ARG A 22 -6.225 12.696 -26.801 1.00 1.00 H new ATOM 0 HD2 ARG A 22 -4.961 10.675 -28.747 1.00 1.00 H new ATOM 0 HD3 ARG A 22 -4.684 12.401 -28.873 1.00 1.00 H new ATOM 0 HE ARG A 22 -4.003 10.819 -26.356 1.00 1.00 H new ATOM 0 HH11 ARG A 22 -4.069 13.906 -26.940 1.00 1.00 H new ATOM 0 HH12 ARG A 22 -2.335 14.241 -26.968 1.00 1.00 H new ATOM 0 HH21 ARG A 22 -1.568 10.761 -27.215 1.00 1.00 H new ATOM 0 HH22 ARG A 22 -0.847 12.371 -27.131 1.00 1.00 H new ATOM 354 N LYS A 23 -7.709 9.099 -29.161 1.00 1.00 N ATOM 355 CA LYS A 23 -7.749 8.754 -30.625 1.00 1.00 C ATOM 356 C LYS A 23 -9.207 8.573 -31.105 1.00 1.00 C ATOM 357 O LYS A 23 -9.570 8.906 -32.217 1.00 1.00 O ATOM 358 CB LYS A 23 -6.949 7.444 -30.851 1.00 1.00 C ATOM 359 CG LYS A 23 -6.608 7.252 -32.362 1.00 1.00 C ATOM 360 CD LYS A 23 -7.325 6.003 -32.958 1.00 1.00 C ATOM 361 CE LYS A 23 -8.803 6.339 -33.293 1.00 1.00 C ATOM 362 NZ LYS A 23 -9.357 5.404 -34.333 1.00 1.00 N ATOM 0 H LYS A 23 -7.064 8.535 -28.608 1.00 1.00 H new ATOM 0 HA LYS A 23 -7.304 9.567 -31.199 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -6.029 7.470 -30.267 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -7.529 6.593 -30.494 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -6.903 8.142 -32.918 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -5.530 7.145 -32.481 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -6.807 5.673 -33.858 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -7.285 5.178 -32.247 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -9.406 6.276 -32.387 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -8.872 7.366 -33.651 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -10.346 5.655 -34.534 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -8.795 5.483 -35.205 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -9.313 4.427 -33.980 1.00 1.00 H new ATOM 376 N ARG A 24 -10.012 8.020 -30.237 1.00 1.00 N ATOM 377 CA ARG A 24 -11.457 7.782 -30.560 1.00 1.00 C ATOM 378 C ARG A 24 -12.250 9.082 -30.721 1.00 1.00 C ATOM 379 O ARG A 24 -13.304 9.067 -31.328 1.00 1.00 O ATOM 380 CB ARG A 24 -12.096 6.950 -29.435 1.00 1.00 C ATOM 381 CG ARG A 24 -11.884 5.441 -29.693 1.00 1.00 C ATOM 382 CD ARG A 24 -13.158 4.666 -29.337 1.00 1.00 C ATOM 383 NE ARG A 24 -14.301 5.256 -30.114 1.00 1.00 N ATOM 384 CZ ARG A 24 -15.406 5.593 -29.521 1.00 1.00 C ATOM 385 NH1 ARG A 24 -16.164 4.619 -29.126 1.00 1.00 N ATOM 386 NH2 ARG A 24 -15.683 6.855 -29.364 1.00 1.00 N ATOM 0 H ARG A 24 -9.729 7.718 -29.305 1.00 1.00 H new ATOM 0 HA ARG A 24 -11.491 7.254 -31.513 1.00 1.00 H new ATOM 0 HB2 ARG A 24 -11.658 7.226 -28.476 1.00 1.00 H new ATOM 0 HB3 ARG A 24 -13.162 7.168 -29.373 1.00 1.00 H new ATOM 0 HG2 ARG A 24 -11.627 5.275 -30.739 1.00 1.00 H new ATOM 0 HG3 ARG A 24 -11.047 5.076 -29.098 1.00 1.00 H new ATOM 0 HD2 ARG A 24 -13.040 3.610 -29.578 1.00 1.00 H new ATOM 0 HD3 ARG A 24 -13.354 4.728 -28.267 1.00 1.00 H new ATOM 0 HE ARG A 24 -14.208 5.394 -31.120 1.00 1.00 H new ATOM 0 HH11 ARG A 24 -15.879 3.653 -29.288 1.00 1.00 H new ATOM 0 HH12 ARG A 24 -17.046 4.818 -28.653 1.00 1.00 H new ATOM 0 HH21 ARG A 24 -15.036 7.566 -29.705 1.00 1.00 H new ATOM 0 HH22 ARG A 24 -16.548 7.133 -28.900 1.00 1.00 H new ATOM 400 N GLN A 25 -11.736 10.139 -30.159 1.00 1.00 N ATOM 401 CA GLN A 25 -12.409 11.472 -30.246 1.00 1.00 C ATOM 402 C GLN A 25 -11.720 12.348 -31.306 1.00 1.00 C ATOM 403 O GLN A 25 -12.366 12.986 -32.115 1.00 1.00 O ATOM 404 CB GLN A 25 -12.337 12.166 -28.866 1.00 1.00 C ATOM 405 CG GLN A 25 -13.209 11.399 -27.823 1.00 1.00 C ATOM 406 CD GLN A 25 -14.701 11.389 -28.195 1.00 1.00 C ATOM 407 OE1 GLN A 25 -15.431 10.494 -27.823 1.00 1.00 O ATOM 408 NE2 GLN A 25 -15.202 12.349 -28.920 1.00 1.00 N ATOM 0 H GLN A 25 -10.862 10.139 -29.633 1.00 1.00 H new ATOM 0 HA GLN A 25 -13.451 11.332 -30.534 1.00 1.00 H new ATOM 0 HB2 GLN A 25 -11.302 12.205 -28.525 1.00 1.00 H new ATOM 0 HB3 GLN A 25 -12.684 13.196 -28.952 1.00 1.00 H new ATOM 0 HG2 GLN A 25 -12.852 10.373 -27.741 1.00 1.00 H new ATOM 0 HG3 GLN A 25 -13.086 11.859 -26.843 1.00 1.00 H new ATOM 0 HE21 GLN A 25 -14.604 13.110 -29.242 1.00 1.00 H new ATOM 0 HE22 GLN A 25 -16.192 12.339 -29.165 1.00 1.00 H new ATOM 417 N GLN A 26 -10.416 12.346 -31.254 1.00 1.00 N ATOM 418 CA GLN A 26 -9.580 13.144 -32.200 1.00 1.00 C ATOM 419 C GLN A 26 -8.515 12.246 -32.846 1.00 1.00 C ATOM 420 O GLN A 26 -7.776 11.551 -32.179 1.00 1.00 O ATOM 421 CB GLN A 26 -8.920 14.293 -31.398 1.00 1.00 C ATOM 422 CG GLN A 26 -8.805 15.581 -32.258 1.00 1.00 C ATOM 423 CD GLN A 26 -7.599 15.482 -33.196 1.00 1.00 C ATOM 424 OE1 GLN A 26 -7.701 15.051 -34.323 1.00 1.00 O ATOM 425 NE2 GLN A 26 -6.427 15.865 -32.785 1.00 1.00 N ATOM 0 H GLN A 26 -9.878 11.808 -30.574 1.00 1.00 H new ATOM 0 HA GLN A 26 -10.194 13.557 -33.000 1.00 1.00 H new ATOM 0 HB2 GLN A 26 -9.507 14.500 -30.504 1.00 1.00 H new ATOM 0 HB3 GLN A 26 -7.929 13.985 -31.064 1.00 1.00 H new ATOM 0 HG2 GLN A 26 -9.716 15.722 -32.839 1.00 1.00 H new ATOM 0 HG3 GLN A 26 -8.701 16.452 -31.611 1.00 1.00 H new ATOM 0 HE21 GLN A 26 -6.313 16.232 -31.840 1.00 1.00 H new ATOM 0 HE22 GLN A 26 -5.622 15.799 -33.407 1.00 1.00 H new HETATM 434 N NH2 A 27 -8.381 12.226 -34.135 1.00 1.00 N TER 437 NH2 A 27