USER MOD reduce.3.24.130724 H: found=0, std=0, add=227, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 228 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 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot -160:sc= -0.677 USER MOD Single : A 11 THR OG1 : rot 67:sc= 0.0895 USER MOD Single : A 18 SER OG : rot 180:sc= 0.0727 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= -1.39 X(o=-1.4,f=-1.3) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=-0.48) USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 2.417 -2.310 -4.737 1.00 1.00 N ATOM 11 CA ILE A 2 1.345 -2.402 -5.794 1.00 1.00 C ATOM 12 C ILE A 2 -0.064 -2.061 -5.261 1.00 1.00 C ATOM 13 O ILE A 2 -0.905 -1.587 -6.000 1.00 1.00 O ATOM 14 CB ILE A 2 1.357 -3.851 -6.389 1.00 1.00 C ATOM 15 CG1 ILE A 2 1.802 -4.955 -5.367 1.00 1.00 C ATOM 16 CG2 ILE A 2 2.366 -3.890 -7.562 1.00 1.00 C ATOM 17 CD1 ILE A 2 0.783 -5.133 -4.219 1.00 1.00 C ATOM 0 HA ILE A 2 1.568 -1.661 -6.561 1.00 1.00 H new ATOM 0 HB ILE A 2 0.332 -4.068 -6.691 1.00 1.00 H new ATOM 0 HG12 ILE A 2 1.926 -5.903 -5.890 1.00 1.00 H new ATOM 0 HG13 ILE A 2 2.774 -4.691 -4.950 1.00 1.00 H new ATOM 0 HG21 ILE A 2 2.388 -4.892 -7.990 1.00 1.00 H new ATOM 0 HG22 ILE A 2 2.062 -3.176 -8.327 1.00 1.00 H new ATOM 0 HG23 ILE A 2 3.359 -3.629 -7.196 1.00 1.00 H new ATOM 0 HD11 ILE A 2 1.134 -5.908 -3.537 1.00 1.00 H new ATOM 0 HD12 ILE A 2 0.678 -4.193 -3.677 1.00 1.00 H new ATOM 0 HD13 ILE A 2 -0.183 -5.424 -4.632 1.00 1.00 H new ATOM 29 N GLY A 3 -0.257 -2.323 -3.992 1.00 1.00 N ATOM 30 CA GLY A 3 -1.535 -2.082 -3.232 1.00 1.00 C ATOM 31 C GLY A 3 -2.448 -0.967 -3.734 1.00 1.00 C ATOM 32 O GLY A 3 -3.657 -1.079 -3.689 1.00 1.00 O ATOM 0 H GLY A 3 0.476 -2.725 -3.407 1.00 1.00 H new ATOM 0 HA2 GLY A 3 -2.106 -3.010 -3.230 1.00 1.00 H new ATOM 0 HA3 GLY A 3 -1.275 -1.865 -2.196 1.00 1.00 H new ATOM 36 N ALA A 4 -1.839 0.088 -4.195 1.00 1.00 N ATOM 37 CA ALA A 4 -2.623 1.247 -4.713 1.00 1.00 C ATOM 38 C ALA A 4 -2.632 1.139 -6.232 1.00 1.00 C ATOM 39 O ALA A 4 -3.669 1.226 -6.854 1.00 1.00 O ATOM 40 CB ALA A 4 -1.946 2.554 -4.262 1.00 1.00 C ATOM 0 H ALA A 4 -0.826 0.200 -4.236 1.00 1.00 H new ATOM 0 HA ALA A 4 -3.644 1.246 -4.333 1.00 1.00 H new ATOM 0 HB1 ALA A 4 -2.513 3.406 -4.637 1.00 1.00 H new ATOM 0 HB2 ALA A 4 -1.914 2.590 -3.173 1.00 1.00 H new ATOM 0 HB3 ALA A 4 -0.931 2.593 -4.656 1.00 1.00 H new ATOM 46 N VAL A 5 -1.459 0.952 -6.772 1.00 1.00 N ATOM 47 CA VAL A 5 -1.273 0.822 -8.248 1.00 1.00 C ATOM 48 C VAL A 5 -2.400 -0.015 -8.869 1.00 1.00 C ATOM 49 O VAL A 5 -3.070 0.421 -9.784 1.00 1.00 O ATOM 50 CB VAL A 5 0.108 0.160 -8.512 1.00 1.00 C ATOM 51 CG1 VAL A 5 0.443 0.264 -10.017 1.00 1.00 C ATOM 52 CG2 VAL A 5 1.215 0.887 -7.699 1.00 1.00 C ATOM 0 H VAL A 5 -0.595 0.882 -6.235 1.00 1.00 H new ATOM 0 HA VAL A 5 -1.306 1.809 -8.710 1.00 1.00 H new ATOM 0 HB VAL A 5 0.064 -0.885 -8.207 1.00 1.00 H new ATOM 0 HG11 VAL A 5 1.411 -0.199 -10.207 1.00 1.00 H new ATOM 0 HG12 VAL A 5 -0.325 -0.249 -10.597 1.00 1.00 H new ATOM 0 HG13 VAL A 5 0.479 1.313 -10.310 1.00 1.00 H new ATOM 0 HG21 VAL A 5 2.178 0.414 -7.892 1.00 1.00 H new ATOM 0 HG22 VAL A 5 1.258 1.934 -7.999 1.00 1.00 H new ATOM 0 HG23 VAL A 5 0.986 0.823 -6.635 1.00 1.00 H new ATOM 62 N LEU A 6 -2.576 -1.200 -8.342 1.00 1.00 N ATOM 63 CA LEU A 6 -3.653 -2.101 -8.884 1.00 1.00 C ATOM 64 C LEU A 6 -4.981 -1.341 -9.079 1.00 1.00 C ATOM 65 O LEU A 6 -5.603 -1.373 -10.127 1.00 1.00 O ATOM 66 CB LEU A 6 -3.856 -3.289 -7.903 1.00 1.00 C ATOM 67 CG LEU A 6 -2.515 -4.043 -7.657 1.00 1.00 C ATOM 68 CD1 LEU A 6 -2.729 -5.132 -6.585 1.00 1.00 C ATOM 69 CD2 LEU A 6 -2.030 -4.720 -8.958 1.00 1.00 C ATOM 0 H LEU A 6 -2.031 -1.584 -7.570 1.00 1.00 H new ATOM 0 HA LEU A 6 -3.341 -2.470 -9.861 1.00 1.00 H new ATOM 0 HB2 LEU A 6 -4.249 -2.920 -6.956 1.00 1.00 H new ATOM 0 HB3 LEU A 6 -4.596 -3.978 -8.309 1.00 1.00 H new ATOM 0 HG LEU A 6 -1.767 -3.323 -7.324 1.00 1.00 H new ATOM 0 HD11 LEU A 6 -1.792 -5.661 -6.411 1.00 1.00 H new ATOM 0 HD12 LEU A 6 -3.061 -4.668 -5.656 1.00 1.00 H new ATOM 0 HD13 LEU A 6 -3.485 -5.838 -6.929 1.00 1.00 H new ATOM 0 HD21 LEU A 6 -1.092 -5.242 -8.769 1.00 1.00 H new ATOM 0 HD22 LEU A 6 -2.780 -5.434 -9.298 1.00 1.00 H new ATOM 0 HD23 LEU A 6 -1.875 -3.963 -9.726 1.00 1.00 H new ATOM 81 N LYS A 7 -5.346 -0.673 -8.014 1.00 1.00 N ATOM 82 CA LYS A 7 -6.606 0.134 -7.984 1.00 1.00 C ATOM 83 C LYS A 7 -6.729 0.974 -9.268 1.00 1.00 C ATOM 84 O LYS A 7 -7.748 1.028 -9.933 1.00 1.00 O ATOM 85 CB LYS A 7 -6.573 1.050 -6.731 1.00 1.00 C ATOM 86 CG LYS A 7 -8.022 1.306 -6.231 1.00 1.00 C ATOM 87 CD LYS A 7 -8.020 2.419 -5.152 1.00 1.00 C ATOM 88 CE LYS A 7 -7.624 1.823 -3.781 1.00 1.00 C ATOM 89 NZ LYS A 7 -7.063 2.886 -2.887 1.00 1.00 N ATOM 0 H LYS A 7 -4.812 -0.652 -7.145 1.00 1.00 H new ATOM 0 HA LYS A 7 -7.472 -0.526 -7.932 1.00 1.00 H new ATOM 0 HB2 LYS A 7 -5.983 0.583 -5.942 1.00 1.00 H new ATOM 0 HB3 LYS A 7 -6.089 1.996 -6.973 1.00 1.00 H new ATOM 0 HG2 LYS A 7 -8.658 1.599 -7.067 1.00 1.00 H new ATOM 0 HG3 LYS A 7 -8.441 0.388 -5.818 1.00 1.00 H new ATOM 0 HD2 LYS A 7 -7.321 3.207 -5.431 1.00 1.00 H new ATOM 0 HD3 LYS A 7 -9.007 2.877 -5.088 1.00 1.00 H new ATOM 0 HE2 LYS A 7 -8.496 1.367 -3.311 1.00 1.00 H new ATOM 0 HE3 LYS A 7 -6.887 1.032 -3.921 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 -6.803 2.468 -1.971 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 -6.219 3.302 -3.330 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 -7.777 3.627 -2.738 1.00 1.00 H new ATOM 103 N VAL A 8 -5.633 1.609 -9.576 1.00 1.00 N ATOM 104 CA VAL A 8 -5.558 2.477 -10.782 1.00 1.00 C ATOM 105 C VAL A 8 -5.984 1.665 -12.021 1.00 1.00 C ATOM 106 O VAL A 8 -6.793 2.097 -12.823 1.00 1.00 O ATOM 107 CB VAL A 8 -4.096 2.991 -10.887 1.00 1.00 C ATOM 108 CG1 VAL A 8 -4.027 4.120 -11.904 1.00 1.00 C ATOM 109 CG2 VAL A 8 -3.619 3.552 -9.516 1.00 1.00 C ATOM 0 H VAL A 8 -4.771 1.561 -9.032 1.00 1.00 H new ATOM 0 HA VAL A 8 -6.232 3.331 -10.715 1.00 1.00 H new ATOM 0 HB VAL A 8 -3.460 2.159 -11.189 1.00 1.00 H new ATOM 0 HG11 VAL A 8 -3.001 4.481 -11.978 1.00 1.00 H new ATOM 0 HG12 VAL A 8 -4.354 3.754 -12.877 1.00 1.00 H new ATOM 0 HG13 VAL A 8 -4.677 4.936 -11.587 1.00 1.00 H new ATOM 0 HG21 VAL A 8 -2.593 3.908 -9.606 1.00 1.00 H new ATOM 0 HG22 VAL A 8 -4.265 4.377 -9.216 1.00 1.00 H new ATOM 0 HG23 VAL A 8 -3.665 2.764 -8.764 1.00 1.00 H new ATOM 119 N LEU A 9 -5.420 0.487 -12.122 1.00 1.00 N ATOM 120 CA LEU A 9 -5.724 -0.426 -13.269 1.00 1.00 C ATOM 121 C LEU A 9 -7.155 -0.951 -13.197 1.00 1.00 C ATOM 122 O LEU A 9 -7.614 -1.634 -14.090 1.00 1.00 O ATOM 123 CB LEU A 9 -4.752 -1.615 -13.248 1.00 1.00 C ATOM 124 CG LEU A 9 -3.314 -1.182 -12.857 1.00 1.00 C ATOM 125 CD1 LEU A 9 -2.431 -2.417 -12.929 1.00 1.00 C ATOM 126 CD2 LEU A 9 -2.765 -0.120 -13.832 1.00 1.00 C ATOM 0 H LEU A 9 -4.752 0.113 -11.448 1.00 1.00 H new ATOM 0 HA LEU A 9 -5.610 0.142 -14.192 1.00 1.00 H new ATOM 0 HB2 LEU A 9 -5.110 -2.364 -12.541 1.00 1.00 H new ATOM 0 HB3 LEU A 9 -4.734 -2.087 -14.231 1.00 1.00 H new ATOM 0 HG LEU A 9 -3.325 -0.749 -11.857 1.00 1.00 H new ATOM 0 HD11 LEU A 9 -1.409 -2.150 -12.660 1.00 1.00 H new ATOM 0 HD12 LEU A 9 -2.804 -3.172 -12.236 1.00 1.00 H new ATOM 0 HD13 LEU A 9 -2.446 -2.817 -13.943 1.00 1.00 H new ATOM 0 HD21 LEU A 9 -1.756 0.163 -13.531 1.00 1.00 H new ATOM 0 HD22 LEU A 9 -2.741 -0.531 -14.841 1.00 1.00 H new ATOM 0 HD23 LEU A 9 -3.409 0.759 -13.813 1.00 1.00 H new ATOM 138 N THR A 10 -7.829 -0.620 -12.130 1.00 1.00 N ATOM 139 CA THR A 10 -9.240 -1.073 -11.963 1.00 1.00 C ATOM 140 C THR A 10 -10.103 0.177 -12.242 1.00 1.00 C ATOM 141 O THR A 10 -11.299 0.182 -12.032 1.00 1.00 O ATOM 142 CB THR A 10 -9.480 -1.592 -10.508 1.00 1.00 C ATOM 143 OG1 THR A 10 -8.227 -1.682 -9.827 1.00 1.00 O ATOM 144 CG2 THR A 10 -9.927 -3.060 -10.504 1.00 1.00 C ATOM 0 H THR A 10 -7.463 -0.054 -11.364 1.00 1.00 H new ATOM 0 HA THR A 10 -9.486 -1.895 -12.635 1.00 1.00 H new ATOM 0 HB THR A 10 -10.208 -0.914 -10.063 1.00 1.00 H new ATOM 0 HG1 THR A 10 -8.314 -2.285 -9.060 1.00 1.00 H new ATOM 0 HG21 THR A 10 -10.085 -3.389 -9.477 1.00 1.00 H new ATOM 0 HG22 THR A 10 -10.857 -3.159 -11.064 1.00 1.00 H new ATOM 0 HG23 THR A 10 -9.157 -3.676 -10.968 1.00 1.00 H new ATOM 152 N THR A 11 -9.440 1.209 -12.712 1.00 1.00 N ATOM 153 CA THR A 11 -10.120 2.498 -13.050 1.00 1.00 C ATOM 154 C THR A 11 -9.820 2.757 -14.543 1.00 1.00 C ATOM 155 O THR A 11 -10.714 2.777 -15.366 1.00 1.00 O ATOM 156 CB THR A 11 -9.563 3.680 -12.204 1.00 1.00 C ATOM 157 OG1 THR A 11 -8.996 3.150 -11.010 1.00 1.00 O ATOM 158 CG2 THR A 11 -10.706 4.566 -11.687 1.00 1.00 C ATOM 0 H THR A 11 -8.434 1.209 -12.878 1.00 1.00 H new ATOM 0 HA THR A 11 -11.188 2.429 -12.841 1.00 1.00 H new ATOM 0 HB THR A 11 -8.863 4.231 -12.832 1.00 1.00 H new ATOM 0 HG1 THR A 11 -8.200 2.624 -11.232 1.00 1.00 H new ATOM 0 HG21 THR A 11 -10.293 5.385 -11.098 1.00 1.00 H new ATOM 0 HG22 THR A 11 -11.263 4.971 -12.532 1.00 1.00 H new ATOM 0 HG23 THR A 11 -11.374 3.972 -11.063 1.00 1.00 H new ATOM 166 N GLY A 12 -8.565 2.958 -14.874 1.00 1.00 N ATOM 167 CA GLY A 12 -8.203 3.206 -16.296 1.00 1.00 C ATOM 168 C GLY A 12 -6.925 2.425 -16.557 1.00 1.00 C ATOM 169 O GLY A 12 -6.848 1.240 -16.308 1.00 1.00 O ATOM 0 H GLY A 12 -7.783 2.960 -14.219 1.00 1.00 H new ATOM 0 HA2 GLY A 12 -9.001 2.879 -16.962 1.00 1.00 H new ATOM 0 HA3 GLY A 12 -8.052 4.270 -16.478 1.00 1.00 H new ATOM 173 N LEU A 13 -5.958 3.147 -17.048 1.00 1.00 N ATOM 174 CA LEU A 13 -4.606 2.591 -17.384 1.00 1.00 C ATOM 175 C LEU A 13 -3.654 3.782 -17.727 1.00 1.00 C ATOM 176 O LEU A 13 -3.115 3.901 -18.813 1.00 1.00 O ATOM 177 CB LEU A 13 -4.747 1.623 -18.591 1.00 1.00 C ATOM 178 CG LEU A 13 -4.495 0.166 -18.143 1.00 1.00 C ATOM 179 CD1 LEU A 13 -4.952 -0.797 -19.269 1.00 1.00 C ATOM 180 CD2 LEU A 13 -2.985 -0.027 -17.850 1.00 1.00 C ATOM 0 H LEU A 13 -6.049 4.145 -17.240 1.00 1.00 H new ATOM 0 HA LEU A 13 -4.189 2.036 -16.543 1.00 1.00 H new ATOM 0 HB2 LEU A 13 -5.745 1.711 -19.022 1.00 1.00 H new ATOM 0 HB3 LEU A 13 -4.038 1.898 -19.371 1.00 1.00 H new ATOM 0 HG LEU A 13 -5.061 -0.050 -17.237 1.00 1.00 H new ATOM 0 HD11 LEU A 13 -4.777 -1.827 -18.960 1.00 1.00 H new ATOM 0 HD12 LEU A 13 -6.015 -0.652 -19.463 1.00 1.00 H new ATOM 0 HD13 LEU A 13 -4.386 -0.590 -20.177 1.00 1.00 H new ATOM 0 HD21 LEU A 13 -2.804 -1.054 -17.534 1.00 1.00 H new ATOM 0 HD22 LEU A 13 -2.410 0.181 -18.752 1.00 1.00 H new ATOM 0 HD23 LEU A 13 -2.678 0.656 -17.058 1.00 1.00 H new ATOM 192 N PRO A 14 -3.484 4.643 -16.753 1.00 1.00 N ATOM 193 CA PRO A 14 -2.744 5.937 -16.828 1.00 1.00 C ATOM 194 C PRO A 14 -3.006 6.732 -18.113 1.00 1.00 C ATOM 195 O PRO A 14 -3.815 7.636 -18.121 1.00 1.00 O ATOM 196 CB PRO A 14 -3.159 6.734 -15.588 1.00 1.00 C ATOM 197 CG PRO A 14 -3.389 5.630 -14.563 1.00 1.00 C ATOM 198 CD PRO A 14 -4.001 4.485 -15.372 1.00 1.00 C ATOM 0 HA PRO A 14 -1.672 5.741 -16.853 1.00 1.00 H new ATOM 0 HB2 PRO A 14 -2.382 7.429 -15.271 1.00 1.00 H new ATOM 0 HB3 PRO A 14 -4.060 7.322 -15.764 1.00 1.00 H new ATOM 0 HG2 PRO A 14 -2.456 5.327 -14.088 1.00 1.00 H new ATOM 0 HG3 PRO A 14 -4.059 5.958 -13.768 1.00 1.00 H new ATOM 0 HD2 PRO A 14 -3.717 3.518 -14.957 1.00 1.00 H new ATOM 0 HD3 PRO A 14 -5.090 4.532 -15.354 1.00 1.00 H new ATOM 206 N ALA A 15 -2.308 6.389 -19.158 1.00 1.00 N ATOM 207 CA ALA A 15 -2.483 7.096 -20.467 1.00 1.00 C ATOM 208 C ALA A 15 -3.310 6.344 -21.517 1.00 1.00 C ATOM 209 O ALA A 15 -3.698 6.936 -22.507 1.00 1.00 O ATOM 210 CB ALA A 15 -1.114 7.380 -21.056 1.00 1.00 C ATOM 0 H ALA A 15 -1.615 5.641 -19.166 1.00 1.00 H new ATOM 0 HA ALA A 15 -3.044 8.001 -20.234 1.00 1.00 H new ATOM 0 HB1 ALA A 15 -1.228 7.895 -22.010 1.00 1.00 H new ATOM 0 HB2 ALA A 15 -0.546 8.008 -20.370 1.00 1.00 H new ATOM 0 HB3 ALA A 15 -0.583 6.441 -21.212 1.00 1.00 H new ATOM 216 N LEU A 16 -3.576 5.075 -21.308 1.00 1.00 N ATOM 217 CA LEU A 16 -4.373 4.329 -22.347 1.00 1.00 C ATOM 218 C LEU A 16 -5.616 5.080 -22.796 1.00 1.00 C ATOM 219 O LEU A 16 -5.892 5.226 -23.975 1.00 1.00 O ATOM 220 CB LEU A 16 -4.752 2.964 -21.774 1.00 1.00 C ATOM 221 CG LEU A 16 -3.602 1.946 -22.028 1.00 1.00 C ATOM 222 CD1 LEU A 16 -3.638 1.489 -23.511 1.00 1.00 C ATOM 223 CD2 LEU A 16 -2.195 2.514 -21.707 1.00 1.00 C ATOM 0 H LEU A 16 -3.289 4.534 -20.492 1.00 1.00 H new ATOM 0 HA LEU A 16 -3.752 4.218 -23.236 1.00 1.00 H new ATOM 0 HB2 LEU A 16 -4.944 3.049 -20.705 1.00 1.00 H new ATOM 0 HB3 LEU A 16 -5.673 2.609 -22.236 1.00 1.00 H new ATOM 0 HG LEU A 16 -3.770 1.108 -21.352 1.00 1.00 H new ATOM 0 HD11 LEU A 16 -2.834 0.776 -23.692 1.00 1.00 H new ATOM 0 HD12 LEU A 16 -4.597 1.016 -23.723 1.00 1.00 H new ATOM 0 HD13 LEU A 16 -3.509 2.354 -24.162 1.00 1.00 H new ATOM 0 HD21 LEU A 16 -1.441 1.752 -21.906 1.00 1.00 H new ATOM 0 HD22 LEU A 16 -2.004 3.386 -22.332 1.00 1.00 H new ATOM 0 HD23 LEU A 16 -2.150 2.803 -20.657 1.00 1.00 H new ATOM 235 N ILE A 17 -6.340 5.538 -21.818 1.00 1.00 N ATOM 236 CA ILE A 17 -7.583 6.299 -22.122 1.00 1.00 C ATOM 237 C ILE A 17 -7.161 7.515 -22.975 1.00 1.00 C ATOM 238 O ILE A 17 -7.793 7.859 -23.955 1.00 1.00 O ATOM 239 CB ILE A 17 -8.269 6.770 -20.784 1.00 1.00 C ATOM 240 CG1 ILE A 17 -7.470 6.395 -19.509 1.00 1.00 C ATOM 241 CG2 ILE A 17 -9.639 6.111 -20.658 1.00 1.00 C ATOM 242 CD1 ILE A 17 -6.177 7.210 -19.458 1.00 1.00 C ATOM 0 H ILE A 17 -6.129 5.421 -20.827 1.00 1.00 H new ATOM 0 HA ILE A 17 -8.304 5.683 -22.659 1.00 1.00 H new ATOM 0 HB ILE A 17 -8.328 7.857 -20.846 1.00 1.00 H new ATOM 0 HG12 ILE A 17 -8.070 6.590 -18.620 1.00 1.00 H new ATOM 0 HG13 ILE A 17 -7.241 5.329 -19.511 1.00 1.00 H new ATOM 0 HG21 ILE A 17 -10.115 6.436 -19.733 1.00 1.00 H new ATOM 0 HG22 ILE A 17 -10.260 6.398 -21.506 1.00 1.00 H new ATOM 0 HG23 ILE A 17 -9.522 5.027 -20.645 1.00 1.00 H new ATOM 0 HD11 ILE A 17 -5.616 6.946 -18.562 1.00 1.00 H new ATOM 0 HD12 ILE A 17 -5.575 6.993 -20.340 1.00 1.00 H new ATOM 0 HD13 ILE A 17 -6.418 8.273 -19.436 1.00 1.00 H new ATOM 254 N SER A 18 -6.077 8.126 -22.587 1.00 1.00 N ATOM 255 CA SER A 18 -5.527 9.315 -23.291 1.00 1.00 C ATOM 256 C SER A 18 -4.925 8.918 -24.631 1.00 1.00 C ATOM 257 O SER A 18 -4.515 9.760 -25.403 1.00 1.00 O ATOM 258 CB SER A 18 -4.440 9.940 -22.439 1.00 1.00 C ATOM 259 OG SER A 18 -4.863 9.675 -21.107 1.00 1.00 O ATOM 0 H SER A 18 -5.529 7.836 -21.777 1.00 1.00 H new ATOM 0 HA SER A 18 -6.338 10.023 -23.460 1.00 1.00 H new ATOM 0 HB2 SER A 18 -3.465 9.498 -22.645 1.00 1.00 H new ATOM 0 HB3 SER A 18 -4.350 11.010 -22.625 1.00 1.00 H new ATOM 0 HG SER A 18 -4.211 10.046 -20.477 1.00 1.00 H new ATOM 265 N TRP A 19 -4.881 7.642 -24.858 1.00 1.00 N ATOM 266 CA TRP A 19 -4.323 7.109 -26.125 1.00 1.00 C ATOM 267 C TRP A 19 -5.471 6.732 -27.048 1.00 1.00 C ATOM 268 O TRP A 19 -5.649 7.333 -28.088 1.00 1.00 O ATOM 269 CB TRP A 19 -3.438 5.886 -25.768 1.00 1.00 C ATOM 270 CG TRP A 19 -2.133 5.838 -26.580 1.00 1.00 C ATOM 271 CD1 TRP A 19 -0.887 5.726 -26.012 1.00 1.00 C ATOM 272 CD2 TRP A 19 -1.919 5.879 -27.948 1.00 1.00 C ATOM 273 NE1 TRP A 19 0.059 5.695 -26.916 1.00 1.00 N ATOM 274 CE2 TRP A 19 -0.528 5.784 -28.080 1.00 1.00 C ATOM 275 CE3 TRP A 19 -2.697 5.980 -29.108 1.00 1.00 C ATOM 276 CZ2 TRP A 19 0.076 5.789 -29.334 1.00 1.00 C ATOM 277 CZ3 TRP A 19 -2.091 5.986 -30.368 1.00 1.00 C ATOM 278 CH2 TRP A 19 -0.704 5.889 -30.480 1.00 1.00 C ATOM 0 H TRP A 19 -5.214 6.931 -24.207 1.00 1.00 H new ATOM 0 HA TRP A 19 -3.712 7.847 -26.645 1.00 1.00 H new ATOM 0 HB2 TRP A 19 -3.198 5.915 -24.705 1.00 1.00 H new ATOM 0 HB3 TRP A 19 -4.003 4.971 -25.943 1.00 1.00 H new ATOM 0 HD1 TRP A 19 -0.710 5.670 -24.948 1.00 1.00 H new ATOM 0 HE1 TRP A 19 1.061 5.616 -26.745 1.00 1.00 H new ATOM 0 HE3 TRP A 19 -3.772 6.054 -29.029 1.00 1.00 H new ATOM 0 HZ2 TRP A 19 1.150 5.715 -29.416 1.00 1.00 H new ATOM 0 HZ3 TRP A 19 -2.699 6.066 -31.257 1.00 1.00 H new ATOM 0 HH2 TRP A 19 -0.238 5.892 -31.454 1.00 1.00 H new ATOM 289 N ILE A 20 -6.251 5.761 -26.657 1.00 1.00 N ATOM 290 CA ILE A 20 -7.374 5.355 -27.527 1.00 1.00 C ATOM 291 C ILE A 20 -8.651 6.137 -27.205 1.00 1.00 C ATOM 292 O ILE A 20 -9.375 6.456 -28.125 1.00 1.00 O ATOM 293 CB ILE A 20 -7.531 3.819 -27.335 1.00 1.00 C ATOM 294 CG1 ILE A 20 -6.901 3.073 -28.544 1.00 1.00 C ATOM 295 CG2 ILE A 20 -9.007 3.447 -27.225 1.00 1.00 C ATOM 296 CD1 ILE A 20 -5.363 3.135 -28.444 1.00 1.00 C ATOM 0 H ILE A 20 -6.156 5.242 -25.784 1.00 1.00 H new ATOM 0 HA ILE A 20 -7.176 5.584 -28.574 1.00 1.00 H new ATOM 0 HB ILE A 20 -7.021 3.527 -26.417 1.00 1.00 H new ATOM 0 HG12 ILE A 20 -7.233 2.035 -28.557 1.00 1.00 H new ATOM 0 HG13 ILE A 20 -7.234 3.526 -29.478 1.00 1.00 H new ATOM 0 HG21 ILE A 20 -9.102 2.369 -27.091 1.00 1.00 H new ATOM 0 HG22 ILE A 20 -9.449 3.959 -26.370 1.00 1.00 H new ATOM 0 HG23 ILE A 20 -9.526 3.746 -28.135 1.00 1.00 H new ATOM 0 HD11 ILE A 20 -4.922 2.612 -29.292 1.00 1.00 H new ATOM 0 HD12 ILE A 20 -5.040 4.176 -28.452 1.00 1.00 H new ATOM 0 HD13 ILE A 20 -5.039 2.661 -27.517 1.00 1.00 H new ATOM 308 N LYS A 21 -8.941 6.464 -25.969 1.00 1.00 N ATOM 309 CA LYS A 21 -10.209 7.222 -25.747 1.00 1.00 C ATOM 310 C LYS A 21 -10.011 8.651 -26.239 1.00 1.00 C ATOM 311 O LYS A 21 -10.959 9.383 -26.449 1.00 1.00 O ATOM 312 CB LYS A 21 -10.551 7.209 -24.246 1.00 1.00 C ATOM 313 CG LYS A 21 -11.973 6.657 -24.092 1.00 1.00 C ATOM 314 CD LYS A 21 -12.628 7.303 -22.851 1.00 1.00 C ATOM 315 CE LYS A 21 -14.065 6.800 -22.715 1.00 1.00 C ATOM 316 NZ LYS A 21 -14.101 5.417 -22.146 1.00 1.00 N ATOM 0 H LYS A 21 -8.385 6.251 -25.141 1.00 1.00 H new ATOM 0 HA LYS A 21 -11.032 6.763 -26.295 1.00 1.00 H new ATOM 0 HB2 LYS A 21 -9.840 6.591 -23.698 1.00 1.00 H new ATOM 0 HB3 LYS A 21 -10.485 8.215 -23.831 1.00 1.00 H new ATOM 0 HG2 LYS A 21 -12.560 6.874 -24.984 1.00 1.00 H new ATOM 0 HG3 LYS A 21 -11.947 5.573 -23.983 1.00 1.00 H new ATOM 0 HD2 LYS A 21 -12.058 7.056 -21.955 1.00 1.00 H new ATOM 0 HD3 LYS A 21 -12.619 8.389 -22.945 1.00 1.00 H new ATOM 0 HE2 LYS A 21 -14.631 7.475 -22.073 1.00 1.00 H new ATOM 0 HE3 LYS A 21 -14.550 6.807 -23.691 1.00 1.00 H new ATOM 0 HZ1 LYS A 21 -15.088 5.101 -22.065 1.00 1.00 H new ATOM 0 HZ2 LYS A 21 -13.581 4.770 -22.773 1.00 1.00 H new ATOM 0 HZ3 LYS A 21 -13.659 5.417 -21.205 1.00 1.00 H new ATOM 330 N ARG A 22 -8.762 8.992 -26.406 1.00 1.00 N ATOM 331 CA ARG A 22 -8.406 10.347 -26.888 1.00 1.00 C ATOM 332 C ARG A 22 -8.324 10.312 -28.418 1.00 1.00 C ATOM 333 O ARG A 22 -8.485 11.320 -29.076 1.00 1.00 O ATOM 334 CB ARG A 22 -7.084 10.695 -26.251 1.00 1.00 C ATOM 335 CG ARG A 22 -6.997 12.212 -26.014 1.00 1.00 C ATOM 336 CD ARG A 22 -5.546 12.655 -26.234 1.00 1.00 C ATOM 337 NE ARG A 22 -5.552 13.548 -27.430 1.00 1.00 N ATOM 338 CZ ARG A 22 -5.095 14.756 -27.294 1.00 1.00 C ATOM 339 NH1 ARG A 22 -5.874 15.631 -26.731 1.00 1.00 N ATOM 340 NH2 ARG A 22 -3.897 15.016 -27.719 1.00 1.00 N ATOM 0 H ARG A 22 -7.967 8.378 -26.225 1.00 1.00 H new ATOM 0 HA ARG A 22 -9.144 11.103 -26.620 1.00 1.00 H new ATOM 0 HB2 ARG A 22 -6.976 10.164 -25.305 1.00 1.00 H new ATOM 0 HB3 ARG A 22 -6.265 10.372 -26.894 1.00 1.00 H new ATOM 0 HG2 ARG A 22 -7.662 12.741 -26.696 1.00 1.00 H new ATOM 0 HG3 ARG A 22 -7.319 12.457 -25.002 1.00 1.00 H new ATOM 0 HD2 ARG A 22 -5.164 13.181 -25.359 1.00 1.00 H new ATOM 0 HD3 ARG A 22 -4.898 11.794 -26.396 1.00 1.00 H new ATOM 0 HE ARG A 22 -5.905 13.219 -28.329 1.00 1.00 H new ATOM 0 HH11 ARG A 22 -6.805 15.357 -26.416 1.00 1.00 H new ATOM 0 HH12 ARG A 22 -5.555 16.591 -26.604 1.00 1.00 H new ATOM 0 HH21 ARG A 22 -3.337 14.279 -28.148 1.00 1.00 H new ATOM 0 HH22 ARG A 22 -3.515 15.957 -27.624 1.00 1.00 H new ATOM 354 N LYS A 23 -8.076 9.150 -28.957 1.00 1.00 N ATOM 355 CA LYS A 23 -7.986 9.033 -30.445 1.00 1.00 C ATOM 356 C LYS A 23 -9.381 8.691 -31.009 1.00 1.00 C ATOM 357 O LYS A 23 -9.752 9.133 -32.075 1.00 1.00 O ATOM 358 CB LYS A 23 -6.958 7.940 -30.768 1.00 1.00 C ATOM 359 CG LYS A 23 -6.503 8.061 -32.248 1.00 1.00 C ATOM 360 CD LYS A 23 -6.047 6.693 -32.789 1.00 1.00 C ATOM 361 CE LYS A 23 -7.225 5.685 -32.752 1.00 1.00 C ATOM 362 NZ LYS A 23 -7.076 4.672 -33.852 1.00 1.00 N ATOM 0 H LYS A 23 -7.933 8.283 -28.440 1.00 1.00 H new ATOM 0 HA LYS A 23 -7.664 9.968 -30.903 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -6.097 8.031 -30.105 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -7.393 6.956 -30.592 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -7.323 8.443 -32.856 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -5.687 8.779 -32.326 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -5.682 6.801 -33.811 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -5.217 6.316 -32.192 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -7.252 5.182 -31.786 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -8.171 6.216 -32.862 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -7.871 4.002 -33.817 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -7.072 5.157 -34.772 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -6.182 4.155 -33.729 1.00 1.00 H new ATOM 376 N ARG A 24 -10.134 7.910 -30.277 1.00 1.00 N ATOM 377 CA ARG A 24 -11.510 7.521 -30.735 1.00 1.00 C ATOM 378 C ARG A 24 -12.429 8.751 -30.899 1.00 1.00 C ATOM 379 O ARG A 24 -13.497 8.663 -31.475 1.00 1.00 O ATOM 380 CB ARG A 24 -12.120 6.542 -29.698 1.00 1.00 C ATOM 381 CG ARG A 24 -13.380 5.852 -30.298 1.00 1.00 C ATOM 382 CD ARG A 24 -14.662 6.310 -29.556 1.00 1.00 C ATOM 383 NE ARG A 24 -15.789 6.334 -30.545 1.00 1.00 N ATOM 384 CZ ARG A 24 -16.532 7.396 -30.648 1.00 1.00 C ATOM 385 NH1 ARG A 24 -16.113 8.385 -31.378 1.00 1.00 N ATOM 386 NH2 ARG A 24 -17.653 7.378 -29.993 1.00 1.00 N ATOM 0 H ARG A 24 -9.856 7.521 -29.376 1.00 1.00 H new ATOM 0 HA ARG A 24 -11.429 7.043 -31.711 1.00 1.00 H new ATOM 0 HB2 ARG A 24 -11.382 5.790 -29.417 1.00 1.00 H new ATOM 0 HB3 ARG A 24 -12.388 7.081 -28.789 1.00 1.00 H new ATOM 0 HG2 ARG A 24 -13.462 6.092 -31.358 1.00 1.00 H new ATOM 0 HG3 ARG A 24 -13.278 4.769 -30.223 1.00 1.00 H new ATOM 0 HD2 ARG A 24 -14.890 5.630 -28.735 1.00 1.00 H new ATOM 0 HD3 ARG A 24 -14.517 7.298 -29.120 1.00 1.00 H new ATOM 0 HE ARG A 24 -15.972 5.521 -31.134 1.00 1.00 H new ATOM 0 HH11 ARG A 24 -15.215 8.320 -31.858 1.00 1.00 H new ATOM 0 HH12 ARG A 24 -16.682 9.227 -31.471 1.00 1.00 H new ATOM 0 HH21 ARG A 24 -17.906 6.561 -29.438 1.00 1.00 H new ATOM 0 HH22 ARG A 24 -18.280 8.181 -30.033 1.00 1.00 H new ATOM 400 N GLN A 25 -11.977 9.859 -30.376 1.00 1.00 N ATOM 401 CA GLN A 25 -12.750 11.142 -30.453 1.00 1.00 C ATOM 402 C GLN A 25 -12.173 12.034 -31.568 1.00 1.00 C ATOM 403 O GLN A 25 -12.559 13.178 -31.703 1.00 1.00 O ATOM 404 CB GLN A 25 -12.663 11.887 -29.082 1.00 1.00 C ATOM 405 CG GLN A 25 -11.209 11.869 -28.552 1.00 1.00 C ATOM 406 CD GLN A 25 -11.092 12.570 -27.198 1.00 1.00 C ATOM 407 OE1 GLN A 25 -10.457 13.593 -27.061 1.00 1.00 O ATOM 408 NE2 GLN A 25 -11.683 12.053 -26.167 1.00 1.00 N ATOM 0 H GLN A 25 -11.085 9.934 -29.887 1.00 1.00 H new ATOM 0 HA GLN A 25 -13.793 10.921 -30.679 1.00 1.00 H new ATOM 0 HB2 GLN A 25 -13.002 12.916 -29.198 1.00 1.00 H new ATOM 0 HB3 GLN A 25 -13.327 11.412 -28.359 1.00 1.00 H new ATOM 0 HG2 GLN A 25 -10.868 10.838 -28.459 1.00 1.00 H new ATOM 0 HG3 GLN A 25 -10.553 12.357 -29.273 1.00 1.00 H new ATOM 0 HE21 GLN A 25 -12.221 11.192 -26.266 1.00 1.00 H new ATOM 0 HE22 GLN A 25 -11.610 12.507 -25.256 1.00 1.00 H new ATOM 417 N GLN A 26 -11.268 11.484 -32.332 1.00 1.00 N ATOM 418 CA GLN A 26 -10.622 12.235 -33.447 1.00 1.00 C ATOM 419 C GLN A 26 -10.882 11.508 -34.772 1.00 1.00 C ATOM 420 O GLN A 26 -11.505 10.467 -34.813 1.00 1.00 O ATOM 421 CB GLN A 26 -9.104 12.320 -33.135 1.00 1.00 C ATOM 422 CG GLN A 26 -8.664 13.799 -32.979 1.00 1.00 C ATOM 423 CD GLN A 26 -8.077 14.287 -34.302 1.00 1.00 C ATOM 424 OE1 GLN A 26 -8.627 14.057 -35.358 1.00 1.00 O ATOM 425 NE2 GLN A 26 -6.968 14.961 -34.310 1.00 1.00 N ATOM 0 H GLN A 26 -10.942 10.523 -32.227 1.00 1.00 H new ATOM 0 HA GLN A 26 -11.031 13.241 -33.539 1.00 1.00 H new ATOM 0 HB2 GLN A 26 -8.883 11.770 -32.220 1.00 1.00 H new ATOM 0 HB3 GLN A 26 -8.535 11.848 -33.936 1.00 1.00 H new ATOM 0 HG2 GLN A 26 -9.516 14.417 -32.695 1.00 1.00 H new ATOM 0 HG3 GLN A 26 -7.925 13.890 -32.183 1.00 1.00 H new ATOM 0 HE21 GLN A 26 -6.489 15.165 -33.433 1.00 1.00 H new ATOM 0 HE22 GLN A 26 -6.575 15.286 -35.193 1.00 1.00 H new