USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 236 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 LYS N :NH3+ -145:sc= -0.466 (180deg=-2.14!) USER MOD Single : A 1 LYS NZ :NH3+ 148:sc= -0.0997 (180deg=-0.716) USER MOD Single : A 2 LYS NZ :NH3+ 164:sc= -0.0054 (180deg=-0.0993) USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 11 HIS :FLIP no HD1:sc= -0.0105 F(o=-0.51,f=-0.011) USER MOD Single : A 14 HIS :FLIP no HD1:sc= -5.45! C(o=-6.3!,f=-5.4!) USER MOD Single : A 18 HIS :FLIP no HD1:sc= -8.54! C(o=-11!,f=-8.5!) USER MOD Single : A 24 LYS NZ :NH3+ 164:sc= 0 (180deg=-0.157) USER MOD Single : A 25 LYS NZ :NH3+ 178:sc= -1.89! (180deg=-2.11!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -20.185 -14.998 4.768 1.00 0.00 N ATOM 2 CA LYS A 1 -19.194 -13.990 4.321 1.00 0.00 C ATOM 3 C LYS A 1 -19.940 -12.867 3.623 1.00 0.00 C ATOM 4 O LYS A 1 -20.812 -13.120 2.790 1.00 0.00 O ATOM 5 CB LYS A 1 -18.194 -14.634 3.350 1.00 0.00 C ATOM 6 CG LYS A 1 -17.635 -15.934 3.950 1.00 0.00 C ATOM 7 CD LYS A 1 -16.307 -15.651 4.665 1.00 0.00 C ATOM 8 CE LYS A 1 -15.143 -16.292 3.897 1.00 0.00 C ATOM 9 NZ LYS A 1 -15.188 -15.885 2.465 1.00 0.00 N ATOM 0 H1 LYS A 1 -19.878 -15.410 5.672 1.00 0.00 H new ATOM 0 H2 LYS A 1 -21.112 -14.542 4.892 1.00 0.00 H new ATOM 0 H3 LYS A 1 -20.262 -15.750 4.054 1.00 0.00 H new ATOM 0 HA LYS A 1 -18.643 -13.601 5.177 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -18.683 -14.845 2.399 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -17.379 -13.941 3.143 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -18.353 -16.359 4.652 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -17.484 -16.673 3.163 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -16.151 -14.575 4.745 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -16.342 -16.044 5.681 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -14.194 -15.988 4.340 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -15.199 -17.378 3.976 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -14.220 -15.831 2.089 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -15.732 -16.585 1.922 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -15.643 -14.954 2.383 1.00 0.00 H new ATOM 25 N LYS A 2 -19.600 -11.631 3.962 1.00 0.00 N ATOM 26 CA LYS A 2 -20.250 -10.473 3.354 1.00 0.00 C ATOM 27 C LYS A 2 -19.322 -9.266 3.401 1.00 0.00 C ATOM 28 O LYS A 2 -18.525 -9.128 4.331 1.00 0.00 O ATOM 29 CB LYS A 2 -21.559 -10.145 4.084 1.00 0.00 C ATOM 30 CG LYS A 2 -22.356 -9.119 3.267 1.00 0.00 C ATOM 31 CD LYS A 2 -23.844 -9.226 3.605 1.00 0.00 C ATOM 32 CE LYS A 2 -24.679 -8.736 2.417 1.00 0.00 C ATOM 33 NZ LYS A 2 -24.716 -9.789 1.365 1.00 0.00 N ATOM 0 H LYS A 2 -18.883 -11.403 4.650 1.00 0.00 H new ATOM 0 HA LYS A 2 -20.476 -10.713 2.315 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -22.148 -11.052 4.223 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -21.345 -9.749 5.077 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -21.997 -8.112 3.482 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -22.203 -9.292 2.202 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -24.100 -10.259 3.841 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -24.070 -8.632 4.490 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -25.691 -8.499 2.744 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -24.251 -7.819 2.013 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -25.483 -9.583 0.694 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -23.808 -9.805 0.858 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -24.883 -10.716 1.807 1.00 0.00 H new ATOM 47 N ALA A 3 -19.425 -8.402 2.397 1.00 0.00 N ATOM 48 CA ALA A 3 -18.591 -7.208 2.325 1.00 0.00 C ATOM 49 C ALA A 3 -18.987 -6.374 1.117 1.00 0.00 C ATOM 50 O ALA A 3 -19.420 -6.914 0.102 1.00 0.00 O ATOM 51 CB ALA A 3 -17.114 -7.602 2.212 1.00 0.00 C ATOM 0 H ALA A 3 -20.079 -8.506 1.621 1.00 0.00 H new ATOM 0 HA ALA A 3 -18.737 -6.623 3.233 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -16.501 -6.703 2.159 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -16.826 -8.187 3.085 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -16.964 -8.197 1.311 1.00 0.00 H new ATOM 57 N LEU A 4 -18.831 -5.062 1.225 1.00 0.00 N ATOM 58 CA LEU A 4 -19.174 -4.177 0.120 1.00 0.00 C ATOM 59 C LEU A 4 -17.947 -3.946 -0.750 1.00 0.00 C ATOM 60 O LEU A 4 -16.977 -4.709 -0.695 1.00 0.00 O ATOM 61 CB LEU A 4 -19.689 -2.823 0.637 1.00 0.00 C ATOM 62 CG LEU A 4 -20.590 -2.999 1.874 1.00 0.00 C ATOM 63 CD1 LEU A 4 -21.551 -4.183 1.685 1.00 0.00 C ATOM 64 CD2 LEU A 4 -19.712 -3.237 3.107 1.00 0.00 C ATOM 0 H LEU A 4 -18.474 -4.591 2.056 1.00 0.00 H new ATOM 0 HA LEU A 4 -19.963 -4.651 -0.464 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -18.844 -2.183 0.889 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -20.247 -2.319 -0.152 1.00 0.00 H new ATOM 0 HG LEU A 4 -21.183 -2.095 2.009 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -22.177 -4.288 2.571 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -22.181 -4.004 0.814 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -20.977 -5.097 1.536 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -20.345 -3.362 3.986 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -19.114 -4.136 2.960 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -19.052 -2.382 3.254 1.00 0.00 H new ATOM 76 N LEU A 5 -17.990 -2.890 -1.545 1.00 0.00 N ATOM 77 CA LEU A 5 -16.876 -2.564 -2.419 1.00 0.00 C ATOM 78 C LEU A 5 -16.207 -1.275 -1.964 1.00 0.00 C ATOM 79 O LEU A 5 -16.843 -0.219 -1.909 1.00 0.00 O ATOM 80 CB LEU A 5 -17.365 -2.411 -3.861 1.00 0.00 C ATOM 81 CG LEU A 5 -16.248 -2.825 -4.821 1.00 0.00 C ATOM 82 CD1 LEU A 5 -16.499 -4.244 -5.322 1.00 0.00 C ATOM 83 CD2 LEU A 5 -16.201 -1.867 -6.009 1.00 0.00 C ATOM 0 H LEU A 5 -18.780 -2.247 -1.603 1.00 0.00 H new ATOM 0 HA LEU A 5 -16.150 -3.375 -2.372 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -18.248 -3.028 -4.025 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -17.658 -1.378 -4.050 1.00 0.00 H new ATOM 0 HG LEU A 5 -15.295 -2.790 -4.293 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -15.701 -4.535 -6.005 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -16.520 -4.930 -4.475 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -17.455 -4.282 -5.844 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -15.403 -2.168 -6.688 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -17.155 -1.893 -6.536 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -16.011 -0.855 -5.653 1.00 0.00 H new ATOM 95 N ALA A 6 -14.929 -1.374 -1.642 1.00 0.00 N ATOM 96 CA ALA A 6 -14.159 -0.221 -1.197 1.00 0.00 C ATOM 97 C ALA A 6 -12.685 -0.467 -1.487 1.00 0.00 C ATOM 98 O ALA A 6 -12.339 -1.470 -2.114 1.00 0.00 O ATOM 99 CB ALA A 6 -14.370 0.008 0.305 1.00 0.00 C ATOM 0 H ALA A 6 -14.399 -2.245 -1.680 1.00 0.00 H new ATOM 0 HA ALA A 6 -14.493 0.668 -1.731 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -13.789 0.873 0.626 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -15.427 0.188 0.501 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -14.044 -0.874 0.857 1.00 0.00 H new ATOM 105 N LEU A 7 -11.828 0.437 -1.033 1.00 0.00 N ATOM 106 CA LEU A 7 -10.395 0.287 -1.259 1.00 0.00 C ATOM 107 C LEU A 7 -9.754 -0.476 -0.102 1.00 0.00 C ATOM 108 O LEU A 7 -10.203 -0.376 1.041 1.00 0.00 O ATOM 109 CB LEU A 7 -9.727 1.664 -1.409 1.00 0.00 C ATOM 110 CG LEU A 7 -9.221 1.823 -2.846 1.00 0.00 C ATOM 111 CD1 LEU A 7 -10.372 2.264 -3.745 1.00 0.00 C ATOM 112 CD2 LEU A 7 -8.106 2.878 -2.887 1.00 0.00 C ATOM 0 H LEU A 7 -12.094 1.273 -0.512 1.00 0.00 H new ATOM 0 HA LEU A 7 -10.250 -0.277 -2.181 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -10.439 2.455 -1.171 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -8.899 1.759 -0.706 1.00 0.00 H new ATOM 0 HG LEU A 7 -8.829 0.869 -3.198 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -10.012 2.377 -4.768 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -11.162 1.513 -3.719 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -10.765 3.217 -3.391 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -7.748 2.989 -3.910 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -8.495 3.833 -2.533 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -7.282 2.562 -2.247 1.00 0.00 H new ATOM 124 N ALA A 8 -8.708 -1.238 -0.405 1.00 0.00 N ATOM 125 CA ALA A 8 -8.007 -2.016 0.619 1.00 0.00 C ATOM 126 C ALA A 8 -6.685 -2.546 0.083 1.00 0.00 C ATOM 127 O ALA A 8 -5.716 -2.718 0.827 1.00 0.00 O ATOM 128 CB ALA A 8 -8.879 -3.186 1.077 1.00 0.00 C ATOM 0 H ALA A 8 -8.326 -1.336 -1.346 1.00 0.00 H new ATOM 0 HA ALA A 8 -7.804 -1.360 1.466 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -8.349 -3.758 1.838 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -9.811 -2.804 1.493 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -9.099 -3.831 0.226 1.00 0.00 H new ATOM 134 N LEU A 9 -6.663 -2.801 -1.208 1.00 0.00 N ATOM 135 CA LEU A 9 -5.477 -3.309 -1.875 1.00 0.00 C ATOM 136 C LEU A 9 -4.493 -2.186 -2.130 1.00 0.00 C ATOM 137 O LEU A 9 -3.366 -2.197 -1.630 1.00 0.00 O ATOM 138 CB LEU A 9 -5.892 -3.889 -3.213 1.00 0.00 C ATOM 139 CG LEU A 9 -5.410 -5.338 -3.348 1.00 0.00 C ATOM 140 CD1 LEU A 9 -5.971 -5.938 -4.638 1.00 0.00 C ATOM 141 CD2 LEU A 9 -3.874 -5.386 -3.376 1.00 0.00 C ATOM 0 H LEU A 9 -7.463 -2.663 -1.826 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.007 -4.064 -1.245 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -6.977 -3.851 -3.311 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -5.478 -3.286 -4.021 1.00 0.00 H new ATOM 0 HG LEU A 9 -5.762 -5.915 -2.493 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -5.631 -6.969 -4.738 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -7.060 -5.917 -4.605 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.622 -5.356 -5.491 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -3.544 -6.420 -3.472 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -3.507 -4.808 -4.224 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -3.480 -4.964 -2.452 1.00 0.00 H new ATOM 153 N HIS A 10 -4.940 -1.218 -2.909 1.00 0.00 N ATOM 154 CA HIS A 10 -4.103 -0.069 -3.235 1.00 0.00 C ATOM 155 C HIS A 10 -3.538 0.465 -1.945 1.00 0.00 C ATOM 156 O HIS A 10 -2.387 0.886 -1.857 1.00 0.00 O ATOM 157 CB HIS A 10 -4.927 1.015 -3.917 1.00 0.00 C ATOM 158 CG HIS A 10 -4.739 0.911 -5.403 1.00 0.00 C ATOM 159 ND1 HIS A 10 -3.757 1.621 -6.074 1.00 0.00 N ATOM 160 CD2 HIS A 10 -5.384 0.163 -6.355 1.00 0.00 C ATOM 161 CE1 HIS A 10 -3.836 1.288 -7.377 1.00 0.00 C ATOM 162 NE2 HIS A 10 -4.812 0.401 -7.604 1.00 0.00 N ATOM 0 H HIS A 10 -5.870 -1.200 -3.327 1.00 0.00 H new ATOM 0 HA HIS A 10 -3.306 -0.369 -3.916 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -5.981 0.903 -3.662 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -4.617 2.000 -3.566 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -6.209 -0.508 -6.166 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -3.190 1.688 -8.145 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -5.080 -0.012 -8.498 1.00 0.00 H new ATOM 171 N HIS A 11 -4.381 0.385 -0.939 1.00 0.00 N ATOM 172 CA HIS A 11 -4.033 0.789 0.403 1.00 0.00 C ATOM 173 C HIS A 11 -2.646 0.271 0.730 1.00 0.00 C ATOM 174 O HIS A 11 -1.799 0.971 1.293 1.00 0.00 O ATOM 175 CB HIS A 11 -5.043 0.146 1.341 1.00 0.00 C ATOM 176 CG HIS A 11 -5.986 1.183 1.864 1.00 0.00 C ATOM 177 ND1 HIS A 11 -7.296 1.450 1.571 1.00 0.00 N flip ATOM 178 CD2 HIS A 11 -5.608 2.105 2.822 1.00 0.00 C flip ATOM 179 CE1 HIS A 11 -7.735 2.526 2.335 1.00 0.00 C flip ATOM 180 NE2 HIS A 11 -6.677 2.881 3.076 1.00 0.00 N flip ATOM 0 H HIS A 11 -5.335 0.035 -1.031 1.00 0.00 H new ATOM 0 HA HIS A 11 -4.043 1.874 0.504 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -5.598 -0.630 0.814 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -4.526 -0.338 2.169 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -4.634 2.187 3.282 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -8.716 2.977 2.332 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -6.681 3.646 3.750 1.00 0.00 H new ATOM 189 N LEU A 12 -2.425 -0.966 0.341 1.00 0.00 N ATOM 190 CA LEU A 12 -1.143 -1.607 0.558 1.00 0.00 C ATOM 191 C LEU A 12 -0.190 -1.155 -0.519 1.00 0.00 C ATOM 192 O LEU A 12 0.927 -0.726 -0.243 1.00 0.00 O ATOM 193 CB LEU A 12 -1.287 -3.128 0.497 1.00 0.00 C ATOM 194 CG LEU A 12 -2.344 -3.588 1.503 1.00 0.00 C ATOM 195 CD1 LEU A 12 -2.667 -5.067 1.261 1.00 0.00 C ATOM 196 CD2 LEU A 12 -1.815 -3.400 2.931 1.00 0.00 C ATOM 0 H LEU A 12 -3.117 -1.550 -0.128 1.00 0.00 H new ATOM 0 HA LEU A 12 -0.766 -1.332 1.543 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -1.571 -3.436 -0.509 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.331 -3.602 0.717 1.00 0.00 H new ATOM 0 HG LEU A 12 -3.249 -2.994 1.377 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -3.420 -5.397 1.977 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -3.049 -5.195 0.248 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -1.762 -5.662 1.386 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -2.570 -3.729 3.645 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -0.909 -3.991 3.064 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -1.590 -2.347 3.100 1.00 0.00 H new ATOM 208 N ALA A 13 -0.666 -1.225 -1.748 1.00 0.00 N ATOM 209 CA ALA A 13 0.132 -0.789 -2.891 1.00 0.00 C ATOM 210 C ALA A 13 0.730 0.573 -2.574 1.00 0.00 C ATOM 211 O ALA A 13 1.825 0.914 -3.017 1.00 0.00 O ATOM 212 CB ALA A 13 -0.740 -0.694 -4.146 1.00 0.00 C ATOM 0 H ALA A 13 -1.594 -1.576 -1.985 1.00 0.00 H new ATOM 0 HA ALA A 13 0.925 -1.512 -3.079 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -0.130 -0.368 -4.989 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -1.169 -1.671 -4.366 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -1.542 0.025 -3.978 1.00 0.00 H new ATOM 218 N HIS A 14 -0.008 1.329 -1.782 1.00 0.00 N ATOM 219 CA HIS A 14 0.423 2.650 -1.356 1.00 0.00 C ATOM 220 C HIS A 14 1.603 2.512 -0.422 1.00 0.00 C ATOM 221 O HIS A 14 2.688 3.036 -0.676 1.00 0.00 O ATOM 222 CB HIS A 14 -0.742 3.349 -0.667 1.00 0.00 C ATOM 223 CG HIS A 14 -0.256 4.246 0.437 1.00 0.00 C ATOM 224 ND1 HIS A 14 -0.623 4.343 1.754 1.00 0.00 N flip ATOM 225 CD2 HIS A 14 0.747 5.183 0.249 1.00 0.00 C flip ATOM 226 CE1 HIS A 14 0.138 5.324 2.382 1.00 0.00 C flip ATOM 227 NE2 HIS A 14 0.947 5.800 1.429 1.00 0.00 N flip ATOM 0 H HIS A 14 -0.918 1.048 -1.417 1.00 0.00 H new ATOM 0 HA HIS A 14 0.733 3.247 -2.214 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -1.302 3.935 -1.396 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -1.428 2.606 -0.261 1.00 0.00 H new ATOM 0 HD2 HIS A 14 1.272 5.382 -0.674 1.00 0.00 H new ATOM 0 HE1 HIS A 14 0.087 5.634 3.415 1.00 0.00 H new ATOM 0 HE2 HIS A 14 1.632 6.541 1.578 1.00 0.00 H new ATOM 236 N LEU A 15 1.405 1.760 0.638 1.00 0.00 N ATOM 237 CA LEU A 15 2.490 1.519 1.570 1.00 0.00 C ATOM 238 C LEU A 15 3.615 0.937 0.774 1.00 0.00 C ATOM 239 O LEU A 15 4.794 1.200 1.005 1.00 0.00 O ATOM 240 CB LEU A 15 2.089 0.484 2.624 1.00 0.00 C ATOM 241 CG LEU A 15 1.294 1.109 3.775 1.00 0.00 C ATOM 242 CD1 LEU A 15 0.544 2.351 3.310 1.00 0.00 C ATOM 243 CD2 LEU A 15 0.283 0.079 4.277 1.00 0.00 C ATOM 0 H LEU A 15 0.521 1.311 0.876 1.00 0.00 H new ATOM 0 HA LEU A 15 2.757 2.449 2.073 1.00 0.00 H new ATOM 0 HB2 LEU A 15 1.492 -0.298 2.154 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.985 0.006 3.021 1.00 0.00 H new ATOM 0 HG LEU A 15 1.985 1.399 4.567 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -0.012 2.775 4.146 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.256 3.087 2.937 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -0.149 2.081 2.513 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.294 0.505 5.098 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.390 -0.196 3.465 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.811 -0.808 4.627 1.00 0.00 H new ATOM 255 N ALA A 16 3.202 0.137 -0.173 1.00 0.00 N ATOM 256 CA ALA A 16 4.132 -0.534 -1.053 1.00 0.00 C ATOM 257 C ALA A 16 4.848 0.474 -1.929 1.00 0.00 C ATOM 258 O ALA A 16 5.996 0.271 -2.314 1.00 0.00 O ATOM 259 CB ALA A 16 3.396 -1.549 -1.928 1.00 0.00 C ATOM 0 H ALA A 16 2.220 -0.069 -0.358 1.00 0.00 H new ATOM 0 HA ALA A 16 4.867 -1.059 -0.443 1.00 0.00 H new ATOM 0 HB1 ALA A 16 4.109 -2.047 -2.586 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.908 -2.290 -1.294 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.646 -1.035 -2.529 1.00 0.00 H new ATOM 265 N LEU A 17 4.157 1.553 -2.249 1.00 0.00 N ATOM 266 CA LEU A 17 4.727 2.588 -3.098 1.00 0.00 C ATOM 267 C LEU A 17 5.964 3.182 -2.459 1.00 0.00 C ATOM 268 O LEU A 17 6.996 3.327 -3.119 1.00 0.00 O ATOM 269 CB LEU A 17 3.675 3.674 -3.409 1.00 0.00 C ATOM 270 CG LEU A 17 4.287 5.086 -3.348 1.00 0.00 C ATOM 271 CD1 LEU A 17 3.747 5.926 -4.507 1.00 0.00 C ATOM 272 CD2 LEU A 17 3.909 5.763 -2.027 1.00 0.00 C ATOM 0 H LEU A 17 3.204 1.737 -1.936 1.00 0.00 H new ATOM 0 HA LEU A 17 5.028 2.136 -4.043 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.254 3.501 -4.399 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.854 3.601 -2.696 1.00 0.00 H new ATOM 0 HG LEU A 17 5.372 5.005 -3.419 1.00 0.00 H new ATOM 0 HD11 LEU A 17 4.180 6.926 -4.464 1.00 0.00 H new ATOM 0 HD12 LEU A 17 4.014 5.455 -5.453 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.662 5.997 -4.430 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.346 6.761 -1.992 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.824 5.839 -1.954 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.288 5.172 -1.194 1.00 0.00 H new ATOM 284 N HIS A 18 5.878 3.519 -1.187 1.00 0.00 N ATOM 285 CA HIS A 18 7.050 4.080 -0.529 1.00 0.00 C ATOM 286 C HIS A 18 7.993 2.971 -0.170 1.00 0.00 C ATOM 287 O HIS A 18 9.200 3.053 -0.415 1.00 0.00 O ATOM 288 CB HIS A 18 6.671 4.917 0.678 1.00 0.00 C ATOM 289 CG HIS A 18 6.034 4.114 1.767 1.00 0.00 C ATOM 290 ND1 HIS A 18 4.727 3.788 1.998 1.00 0.00 N flip ATOM 291 CD2 HIS A 18 6.746 3.646 2.858 1.00 0.00 C flip ATOM 292 CE1 HIS A 18 4.618 3.134 3.221 1.00 0.00 C flip ATOM 293 NE2 HIS A 18 5.863 3.075 3.697 1.00 0.00 N flip ATOM 0 H HIS A 18 5.046 3.422 -0.604 1.00 0.00 H new ATOM 0 HA HIS A 18 7.553 4.758 -1.219 1.00 0.00 H new ATOM 0 HB2 HIS A 18 7.563 5.406 1.069 1.00 0.00 H new ATOM 0 HB3 HIS A 18 5.986 5.705 0.366 1.00 0.00 H new ATOM 0 HD2 HIS A 18 7.813 3.725 3.008 1.00 0.00 H new ATOM 0 HE1 HIS A 18 3.719 2.756 3.685 1.00 0.00 H new ATOM 0 HE2 HIS A 18 6.115 2.649 4.589 1.00 0.00 H new ATOM 302 N LEU A 19 7.426 1.906 0.347 1.00 0.00 N ATOM 303 CA LEU A 19 8.226 0.732 0.666 1.00 0.00 C ATOM 304 C LEU A 19 9.039 0.395 -0.561 1.00 0.00 C ATOM 305 O LEU A 19 10.157 -0.115 -0.483 1.00 0.00 O ATOM 306 CB LEU A 19 7.333 -0.468 0.995 1.00 0.00 C ATOM 307 CG LEU A 19 7.318 -0.723 2.497 1.00 0.00 C ATOM 308 CD1 LEU A 19 7.136 0.596 3.226 1.00 0.00 C ATOM 309 CD2 LEU A 19 6.154 -1.658 2.833 1.00 0.00 C ATOM 0 H LEU A 19 6.431 1.821 0.555 1.00 0.00 H new ATOM 0 HA LEU A 19 8.855 0.944 1.531 1.00 0.00 H new ATOM 0 HB2 LEU A 19 6.319 -0.283 0.641 1.00 0.00 H new ATOM 0 HB3 LEU A 19 7.696 -1.353 0.473 1.00 0.00 H new ATOM 0 HG LEU A 19 8.257 -1.182 2.806 1.00 0.00 H new ATOM 0 HD11 LEU A 19 7.125 0.419 4.301 1.00 0.00 H new ATOM 0 HD12 LEU A 19 7.959 1.266 2.977 1.00 0.00 H new ATOM 0 HD13 LEU A 19 6.193 1.052 2.923 1.00 0.00 H new ATOM 0 HD21 LEU A 19 6.136 -1.846 3.907 1.00 0.00 H new ATOM 0 HD22 LEU A 19 5.215 -1.194 2.530 1.00 0.00 H new ATOM 0 HD23 LEU A 19 6.280 -2.601 2.302 1.00 0.00 H new ATOM 321 N ALA A 20 8.448 0.705 -1.703 1.00 0.00 N ATOM 322 CA ALA A 20 9.100 0.451 -2.982 1.00 0.00 C ATOM 323 C ALA A 20 10.343 1.299 -3.098 1.00 0.00 C ATOM 324 O ALA A 20 11.445 0.788 -3.255 1.00 0.00 O ATOM 325 CB ALA A 20 8.163 0.783 -4.146 1.00 0.00 C ATOM 0 H ALA A 20 7.524 1.130 -1.774 1.00 0.00 H new ATOM 0 HA ALA A 20 9.362 -0.606 -3.026 1.00 0.00 H new ATOM 0 HB1 ALA A 20 8.671 0.586 -5.090 1.00 0.00 H new ATOM 0 HB2 ALA A 20 7.268 0.165 -4.080 1.00 0.00 H new ATOM 0 HB3 ALA A 20 7.882 1.835 -4.098 1.00 0.00 H new ATOM 331 N LEU A 21 10.144 2.599 -3.012 1.00 0.00 N ATOM 332 CA LEU A 21 11.250 3.541 -3.100 1.00 0.00 C ATOM 333 C LEU A 21 12.378 3.086 -2.194 1.00 0.00 C ATOM 334 O LEU A 21 13.540 3.037 -2.599 1.00 0.00 O ATOM 335 CB LEU A 21 10.790 4.943 -2.691 1.00 0.00 C ATOM 336 CG LEU A 21 11.654 5.998 -3.399 1.00 0.00 C ATOM 337 CD1 LEU A 21 10.758 7.097 -3.969 1.00 0.00 C ATOM 338 CD2 LEU A 21 12.636 6.614 -2.398 1.00 0.00 C ATOM 0 H LEU A 21 9.229 3.030 -2.881 1.00 0.00 H new ATOM 0 HA LEU A 21 11.603 3.576 -4.131 1.00 0.00 H new ATOM 0 HB2 LEU A 21 9.741 5.083 -2.952 1.00 0.00 H new ATOM 0 HB3 LEU A 21 10.868 5.061 -1.610 1.00 0.00 H new ATOM 0 HG LEU A 21 12.208 5.523 -4.209 1.00 0.00 H new ATOM 0 HD11 LEU A 21 11.373 7.844 -4.471 1.00 0.00 H new ATOM 0 HD12 LEU A 21 10.059 6.663 -4.684 1.00 0.00 H new ATOM 0 HD13 LEU A 21 10.202 7.569 -3.159 1.00 0.00 H new ATOM 0 HD21 LEU A 21 13.248 7.362 -2.902 1.00 0.00 H new ATOM 0 HD22 LEU A 21 12.081 7.086 -1.587 1.00 0.00 H new ATOM 0 HD23 LEU A 21 13.279 5.833 -1.992 1.00 0.00 H new ATOM 350 N ALA A 22 12.015 2.751 -0.968 1.00 0.00 N ATOM 351 CA ALA A 22 12.994 2.290 0.013 1.00 0.00 C ATOM 352 C ALA A 22 13.813 1.139 -0.556 1.00 0.00 C ATOM 353 O ALA A 22 15.040 1.121 -0.447 1.00 0.00 O ATOM 354 CB ALA A 22 12.288 1.842 1.296 1.00 0.00 C ATOM 0 H ALA A 22 11.055 2.788 -0.625 1.00 0.00 H new ATOM 0 HA ALA A 22 13.664 3.117 0.247 1.00 0.00 H new ATOM 0 HB1 ALA A 22 13.029 1.501 2.019 1.00 0.00 H new ATOM 0 HB2 ALA A 22 11.730 2.679 1.716 1.00 0.00 H new ATOM 0 HB3 ALA A 22 11.601 1.027 1.068 1.00 0.00 H new ATOM 360 N LEU A 23 13.123 0.191 -1.167 1.00 0.00 N ATOM 361 CA LEU A 23 13.782 -0.960 -1.770 1.00 0.00 C ATOM 362 C LEU A 23 14.448 -0.542 -3.065 1.00 0.00 C ATOM 363 O LEU A 23 15.609 -0.863 -3.327 1.00 0.00 O ATOM 364 CB LEU A 23 12.755 -2.051 -2.067 1.00 0.00 C ATOM 365 CG LEU A 23 12.181 -2.583 -0.757 1.00 0.00 C ATOM 366 CD1 LEU A 23 10.883 -3.341 -1.041 1.00 0.00 C ATOM 367 CD2 LEU A 23 13.193 -3.527 -0.106 1.00 0.00 C ATOM 0 H LEU A 23 12.107 0.194 -1.260 1.00 0.00 H new ATOM 0 HA LEU A 23 14.530 -1.344 -1.076 1.00 0.00 H new ATOM 0 HB2 LEU A 23 11.955 -1.652 -2.691 1.00 0.00 H new ATOM 0 HB3 LEU A 23 13.222 -2.861 -2.627 1.00 0.00 H new ATOM 0 HG LEU A 23 11.975 -1.751 -0.084 1.00 0.00 H new ATOM 0 HD11 LEU A 23 10.472 -3.722 -0.106 1.00 0.00 H new ATOM 0 HD12 LEU A 23 10.163 -2.668 -1.507 1.00 0.00 H new ATOM 0 HD13 LEU A 23 11.088 -4.174 -1.713 1.00 0.00 H new ATOM 0 HD21 LEU A 23 12.785 -3.908 0.830 1.00 0.00 H new ATOM 0 HD22 LEU A 23 13.398 -4.360 -0.778 1.00 0.00 H new ATOM 0 HD23 LEU A 23 14.118 -2.986 0.095 1.00 0.00 H new ATOM 379 N LYS A 24 13.690 0.188 -3.858 1.00 0.00 N ATOM 380 CA LYS A 24 14.175 0.686 -5.133 1.00 0.00 C ATOM 381 C LYS A 24 15.502 1.396 -4.921 1.00 0.00 C ATOM 382 O LYS A 24 16.464 1.177 -5.661 1.00 0.00 O ATOM 383 CB LYS A 24 13.146 1.654 -5.738 1.00 0.00 C ATOM 384 CG LYS A 24 13.727 2.346 -6.976 1.00 0.00 C ATOM 385 CD LYS A 24 14.228 3.745 -6.604 1.00 0.00 C ATOM 386 CE LYS A 24 15.646 3.942 -7.145 1.00 0.00 C ATOM 387 NZ LYS A 24 15.629 3.880 -8.634 1.00 0.00 N ATOM 0 H LYS A 24 12.729 0.452 -3.641 1.00 0.00 H new ATOM 0 HA LYS A 24 14.319 -0.147 -5.822 1.00 0.00 H new ATOM 0 HB2 LYS A 24 12.241 1.110 -6.009 1.00 0.00 H new ATOM 0 HB3 LYS A 24 12.860 2.400 -4.997 1.00 0.00 H new ATOM 0 HG2 LYS A 24 14.546 1.753 -7.384 1.00 0.00 H new ATOM 0 HG3 LYS A 24 12.967 2.417 -7.754 1.00 0.00 H new ATOM 0 HD2 LYS A 24 13.562 4.503 -7.017 1.00 0.00 H new ATOM 0 HD3 LYS A 24 14.220 3.869 -5.521 1.00 0.00 H new ATOM 0 HE2 LYS A 24 16.041 4.903 -6.816 1.00 0.00 H new ATOM 0 HE3 LYS A 24 16.308 3.173 -6.747 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 16.515 4.275 -9.008 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 15.535 2.890 -8.939 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 14.824 4.431 -8.995 1.00 0.00 H new ATOM 401 N LYS A 25 15.545 2.232 -3.897 1.00 0.00 N ATOM 402 CA LYS A 25 16.757 2.964 -3.569 1.00 0.00 C ATOM 403 C LYS A 25 17.588 2.150 -2.584 1.00 0.00 C ATOM 404 O LYS A 25 17.571 2.406 -1.374 1.00 0.00 O ATOM 405 CB LYS A 25 16.408 4.324 -2.949 1.00 0.00 C ATOM 406 CG LYS A 25 17.477 5.378 -3.302 1.00 0.00 C ATOM 407 CD LYS A 25 18.902 4.798 -3.181 1.00 0.00 C ATOM 408 CE LYS A 25 19.413 4.902 -1.736 1.00 0.00 C ATOM 409 NZ LYS A 25 18.309 4.621 -0.772 1.00 0.00 N ATOM 0 H LYS A 25 14.756 2.421 -3.279 1.00 0.00 H new ATOM 0 HA LYS A 25 17.328 3.132 -4.482 1.00 0.00 H new ATOM 0 HB2 LYS A 25 15.433 4.653 -3.309 1.00 0.00 H new ATOM 0 HB3 LYS A 25 16.331 4.226 -1.866 1.00 0.00 H new ATOM 0 HG2 LYS A 25 17.314 5.737 -4.318 1.00 0.00 H new ATOM 0 HG3 LYS A 25 17.375 6.238 -2.640 1.00 0.00 H new ATOM 0 HD2 LYS A 25 18.903 3.755 -3.498 1.00 0.00 H new ATOM 0 HD3 LYS A 25 19.576 5.334 -3.849 1.00 0.00 H new ATOM 0 HE2 LYS A 25 20.229 4.196 -1.580 1.00 0.00 H new ATOM 0 HE3 LYS A 25 19.816 5.899 -1.557 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 18.678 4.662 0.200 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 17.558 5.331 -0.887 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 17.921 3.674 -0.955 1.00 0.00 H new ATOM 423 N ALA A 26 18.313 1.177 -3.108 1.00 0.00 N ATOM 424 CA ALA A 26 19.153 0.326 -2.276 1.00 0.00 C ATOM 425 C ALA A 26 20.577 0.868 -2.218 1.00 0.00 C ATOM 426 O ALA A 26 20.819 1.910 -2.792 1.00 0.00 O ATOM 427 CB ALA A 26 19.173 -1.094 -2.840 1.00 0.00 C ATOM 428 OXT ALA A 26 21.409 0.230 -1.606 1.00 0.00 O ATOM 0 H ALA A 26 18.339 0.955 -4.103 1.00 0.00 H new ATOM 0 HA ALA A 26 18.739 0.314 -1.268 1.00 0.00 H new ATOM 0 HB1 ALA A 26 19.803 -1.726 -2.213 1.00 0.00 H new ATOM 0 HB2 ALA A 26 18.159 -1.494 -2.855 1.00 0.00 H new ATOM 0 HB3 ALA A 26 19.571 -1.077 -3.854 1.00 0.00 H new TER 434 ALA A 26