USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=7 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 Set 1.1: A 10 HIS : no HD1:sc= -1.96 K(o=-3.4,f=-4.3) USER MOD Set 1.2: A 11 HIS : no HD1:sc= -1.46 K(o=-3.4,f=-5.8) USER MOD Single : A 1 LYS N :NH3+ -135:sc= 0.0555 (180deg=-0.228) USER MOD Single : A 1 LYS NZ :NH3+ 149:sc= -0.0652 (180deg=-0.482) USER MOD Single : A 2 LYS NZ :NH3+ 167:sc= -0.586 (180deg=-1.35) USER MOD Single : A 14 HIS :FLIP no HD1:sc= -0.215 F(o=-1.5,f=-0.22) USER MOD Single : A 18 HIS :FLIP no HE2:sc= 0.568 F(o=-4.1!,f=0.57) USER MOD Single : A 24 LYS NZ :NH3+ 162:sc= 0.0141 (180deg=-2.16!) USER MOD Single : A 25 LYS NZ :NH3+ -118:sc= -2.87! (180deg=-7.62!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -10.642 4.029 -14.978 1.00 0.00 N ATOM 2 CA LYS A 1 -10.661 5.253 -15.819 1.00 0.00 C ATOM 3 C LYS A 1 -9.262 5.848 -15.826 1.00 0.00 C ATOM 4 O LYS A 1 -8.432 5.492 -14.988 1.00 0.00 O ATOM 5 CB LYS A 1 -11.649 6.270 -15.238 1.00 0.00 C ATOM 6 CG LYS A 1 -13.058 5.665 -15.194 1.00 0.00 C ATOM 7 CD LYS A 1 -14.076 6.754 -14.829 1.00 0.00 C ATOM 8 CE LYS A 1 -14.878 6.327 -13.593 1.00 0.00 C ATOM 9 NZ LYS A 1 -13.960 6.174 -12.430 1.00 0.00 N ATOM 0 H1 LYS A 1 -11.153 3.265 -15.465 1.00 0.00 H new ATOM 0 H2 LYS A 1 -9.658 3.736 -14.813 1.00 0.00 H new ATOM 0 H3 LYS A 1 -11.102 4.227 -14.066 1.00 0.00 H new ATOM 0 HA LYS A 1 -10.972 5.004 -16.834 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -11.337 6.560 -14.235 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -11.652 7.175 -15.845 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -13.308 5.229 -16.161 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -13.095 4.858 -14.462 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -13.561 7.694 -14.632 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -14.750 6.930 -15.668 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -15.644 7.070 -13.369 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -15.393 5.387 -13.788 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -14.469 6.406 -11.553 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -13.619 5.193 -12.383 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -13.150 6.817 -12.540 1.00 0.00 H new ATOM 25 N LYS A 2 -9.010 6.767 -16.756 1.00 0.00 N ATOM 26 CA LYS A 2 -7.701 7.418 -16.849 1.00 0.00 C ATOM 27 C LYS A 2 -7.469 8.307 -15.634 1.00 0.00 C ATOM 28 O LYS A 2 -7.099 9.471 -15.763 1.00 0.00 O ATOM 29 CB LYS A 2 -7.623 8.267 -18.125 1.00 0.00 C ATOM 30 CG LYS A 2 -7.896 7.385 -19.353 1.00 0.00 C ATOM 31 CD LYS A 2 -8.804 8.132 -20.342 1.00 0.00 C ATOM 32 CE LYS A 2 -8.042 9.303 -20.983 1.00 0.00 C ATOM 33 NZ LYS A 2 -6.608 8.935 -21.155 1.00 0.00 N ATOM 0 H LYS A 2 -9.688 7.077 -17.452 1.00 0.00 H new ATOM 0 HA LYS A 2 -6.932 6.646 -16.882 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -8.350 9.078 -18.079 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -6.638 8.727 -18.207 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -6.956 7.120 -19.837 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -8.369 6.453 -19.044 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -9.151 7.448 -21.116 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -9.689 8.504 -19.825 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -8.482 9.551 -21.949 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -8.127 10.191 -20.357 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -6.145 9.626 -21.779 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -6.136 8.935 -20.228 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -6.541 7.987 -21.578 1.00 0.00 H new ATOM 47 N ALA A 3 -7.687 7.747 -14.453 1.00 0.00 N ATOM 48 CA ALA A 3 -7.497 8.490 -13.220 1.00 0.00 C ATOM 49 C ALA A 3 -6.134 8.167 -12.626 1.00 0.00 C ATOM 50 O ALA A 3 -5.940 8.260 -11.416 1.00 0.00 O ATOM 51 CB ALA A 3 -8.598 8.122 -12.219 1.00 0.00 C ATOM 0 H ALA A 3 -7.995 6.783 -14.325 1.00 0.00 H new ATOM 0 HA ALA A 3 -7.549 9.557 -13.435 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -8.452 8.682 -11.295 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -9.572 8.368 -12.642 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -8.555 7.054 -12.007 1.00 0.00 H new ATOM 57 N LEU A 4 -5.190 7.789 -13.485 1.00 0.00 N ATOM 58 CA LEU A 4 -3.850 7.449 -13.033 1.00 0.00 C ATOM 59 C LEU A 4 -3.359 8.489 -12.042 1.00 0.00 C ATOM 60 O LEU A 4 -2.926 8.164 -10.937 1.00 0.00 O ATOM 61 CB LEU A 4 -2.886 7.360 -14.222 1.00 0.00 C ATOM 62 CG LEU A 4 -3.310 8.343 -15.323 1.00 0.00 C ATOM 63 CD1 LEU A 4 -2.068 8.958 -15.963 1.00 0.00 C ATOM 64 CD2 LEU A 4 -4.115 7.608 -16.400 1.00 0.00 C ATOM 0 H LEU A 4 -5.330 7.712 -14.492 1.00 0.00 H new ATOM 0 HA LEU A 4 -3.885 6.476 -12.543 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -1.871 7.585 -13.894 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -2.876 6.344 -14.616 1.00 0.00 H new ATOM 0 HG LEU A 4 -3.926 9.126 -14.881 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -2.369 9.656 -16.744 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -1.493 9.489 -15.204 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -1.454 8.169 -16.398 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -4.412 8.313 -17.177 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -3.502 6.821 -16.839 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -5.005 7.167 -15.951 1.00 0.00 H new ATOM 76 N LEU A 5 -3.456 9.741 -12.447 1.00 0.00 N ATOM 77 CA LEU A 5 -3.042 10.855 -11.600 1.00 0.00 C ATOM 78 C LEU A 5 -3.653 10.702 -10.218 1.00 0.00 C ATOM 79 O LEU A 5 -3.008 10.958 -9.197 1.00 0.00 O ATOM 80 CB LEU A 5 -3.484 12.201 -12.197 1.00 0.00 C ATOM 81 CG LEU A 5 -4.054 12.007 -13.608 1.00 0.00 C ATOM 82 CD1 LEU A 5 -5.449 11.379 -13.533 1.00 0.00 C ATOM 83 CD2 LEU A 5 -4.161 13.364 -14.299 1.00 0.00 C ATOM 0 H LEU A 5 -3.818 10.018 -13.359 1.00 0.00 H new ATOM 0 HA LEU A 5 -1.954 10.842 -11.534 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -4.236 12.660 -11.555 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -2.636 12.885 -12.233 1.00 0.00 H new ATOM 0 HG LEU A 5 -3.391 11.348 -14.169 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -5.843 11.246 -14.541 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -5.386 10.410 -13.038 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -6.113 12.033 -12.967 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -4.566 13.231 -15.302 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -4.821 14.014 -13.725 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -3.172 13.818 -14.364 1.00 0.00 H new ATOM 95 N ALA A 6 -4.906 10.278 -10.203 1.00 0.00 N ATOM 96 CA ALA A 6 -5.626 10.074 -8.954 1.00 0.00 C ATOM 97 C ALA A 6 -5.156 8.787 -8.293 1.00 0.00 C ATOM 98 O ALA A 6 -4.962 8.736 -7.078 1.00 0.00 O ATOM 99 CB ALA A 6 -7.135 9.997 -9.216 1.00 0.00 C ATOM 0 H ALA A 6 -5.447 10.068 -11.042 1.00 0.00 H new ATOM 0 HA ALA A 6 -5.425 10.916 -8.292 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -7.661 9.844 -8.273 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -7.473 10.927 -9.673 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -7.346 9.165 -9.888 1.00 0.00 H new ATOM 105 N LEU A 7 -4.960 7.760 -9.105 1.00 0.00 N ATOM 106 CA LEU A 7 -4.489 6.478 -8.590 1.00 0.00 C ATOM 107 C LEU A 7 -3.153 6.690 -7.926 1.00 0.00 C ATOM 108 O LEU A 7 -2.961 6.403 -6.744 1.00 0.00 O ATOM 109 CB LEU A 7 -4.317 5.467 -9.732 1.00 0.00 C ATOM 110 CG LEU A 7 -5.657 5.215 -10.414 1.00 0.00 C ATOM 111 CD1 LEU A 7 -5.492 4.120 -11.469 1.00 0.00 C ATOM 112 CD2 LEU A 7 -6.673 4.776 -9.362 1.00 0.00 C ATOM 0 H LEU A 7 -5.117 7.785 -10.113 1.00 0.00 H new ATOM 0 HA LEU A 7 -5.219 6.089 -7.881 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.596 5.845 -10.457 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -3.917 4.531 -9.342 1.00 0.00 H new ATOM 0 HG LEU A 7 -6.006 6.126 -10.899 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -6.449 3.938 -11.958 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -4.760 4.438 -12.212 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -5.149 3.203 -10.991 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -7.635 4.593 -9.840 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -6.327 3.861 -8.881 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -6.783 5.560 -8.613 1.00 0.00 H new ATOM 124 N ALA A 8 -2.248 7.221 -8.718 1.00 0.00 N ATOM 125 CA ALA A 8 -0.900 7.526 -8.261 1.00 0.00 C ATOM 126 C ALA A 8 -0.974 8.289 -6.955 1.00 0.00 C ATOM 127 O ALA A 8 -0.391 7.900 -5.946 1.00 0.00 O ATOM 128 CB ALA A 8 -0.182 8.385 -9.302 1.00 0.00 C ATOM 0 H ALA A 8 -2.420 7.455 -9.696 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.351 6.595 -8.117 1.00 0.00 H new ATOM 0 HB1 ALA A 8 0.826 8.610 -8.955 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -0.128 7.843 -10.246 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.732 9.315 -9.448 1.00 0.00 H new ATOM 134 N LEU A 9 -1.713 9.378 -6.993 1.00 0.00 N ATOM 135 CA LEU A 9 -1.894 10.217 -5.815 1.00 0.00 C ATOM 136 C LEU A 9 -2.444 9.380 -4.668 1.00 0.00 C ATOM 137 O LEU A 9 -1.915 9.391 -3.553 1.00 0.00 O ATOM 138 CB LEU A 9 -2.856 11.374 -6.139 1.00 0.00 C ATOM 139 CG LEU A 9 -3.193 12.151 -4.859 1.00 0.00 C ATOM 140 CD1 LEU A 9 -1.906 12.690 -4.220 1.00 0.00 C ATOM 141 CD2 LEU A 9 -4.120 13.324 -5.197 1.00 0.00 C ATOM 0 H LEU A 9 -2.201 9.708 -7.826 1.00 0.00 H new ATOM 0 HA LEU A 9 -0.932 10.634 -5.519 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.401 12.042 -6.871 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -3.769 10.984 -6.588 1.00 0.00 H new ATOM 0 HG LEU A 9 -3.691 11.481 -4.158 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -2.153 13.240 -3.312 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -1.247 11.858 -3.972 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -1.402 13.355 -4.922 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -4.358 13.874 -4.286 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -3.623 13.989 -5.903 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -5.040 12.944 -5.642 1.00 0.00 H new ATOM 153 N HIS A 10 -3.507 8.654 -4.959 1.00 0.00 N ATOM 154 CA HIS A 10 -4.139 7.800 -3.964 1.00 0.00 C ATOM 155 C HIS A 10 -3.142 6.772 -3.442 1.00 0.00 C ATOM 156 O HIS A 10 -2.936 6.638 -2.234 1.00 0.00 O ATOM 157 CB HIS A 10 -5.349 7.091 -4.591 1.00 0.00 C ATOM 158 CG HIS A 10 -6.086 6.271 -3.558 1.00 0.00 C ATOM 159 ND1 HIS A 10 -7.249 5.583 -3.868 1.00 0.00 N ATOM 160 CD2 HIS A 10 -5.847 6.016 -2.226 1.00 0.00 C ATOM 161 CE1 HIS A 10 -7.660 4.952 -2.750 1.00 0.00 C ATOM 162 NE2 HIS A 10 -6.841 5.181 -1.720 1.00 0.00 N ATOM 0 H HIS A 10 -3.953 8.637 -5.876 1.00 0.00 H new ATOM 0 HA HIS A 10 -4.475 8.413 -3.128 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -6.024 7.829 -5.025 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -5.017 6.446 -5.404 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -5.014 6.405 -1.659 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -8.545 4.335 -2.694 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -6.925 4.822 -0.769 1.00 0.00 H new ATOM 171 N HIS A 11 -2.529 6.049 -4.363 1.00 0.00 N ATOM 172 CA HIS A 11 -1.557 5.023 -4.007 1.00 0.00 C ATOM 173 C HIS A 11 -0.151 5.450 -4.404 1.00 0.00 C ATOM 174 O HIS A 11 0.472 4.841 -5.282 1.00 0.00 O ATOM 175 CB HIS A 11 -1.910 3.704 -4.703 1.00 0.00 C ATOM 176 CG HIS A 11 -3.373 3.419 -4.520 1.00 0.00 C ATOM 177 ND1 HIS A 11 -3.841 2.570 -3.533 1.00 0.00 N ATOM 178 CD2 HIS A 11 -4.484 3.870 -5.187 1.00 0.00 C ATOM 179 CE1 HIS A 11 -5.182 2.540 -3.627 1.00 0.00 C ATOM 180 NE2 HIS A 11 -5.628 3.316 -4.621 1.00 0.00 N ATOM 0 H HIS A 11 -2.686 6.152 -5.366 1.00 0.00 H new ATOM 0 HA HIS A 11 -1.587 4.883 -2.926 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -1.670 3.765 -5.765 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -1.315 2.890 -4.288 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -4.472 4.552 -6.025 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -5.822 1.960 -2.978 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -6.596 3.468 -4.903 1.00 0.00 H new ATOM 189 N LEU A 12 0.352 6.490 -3.749 1.00 0.00 N ATOM 190 CA LEU A 12 1.697 6.985 -4.037 1.00 0.00 C ATOM 191 C LEU A 12 2.684 5.832 -4.000 1.00 0.00 C ATOM 192 O LEU A 12 3.447 5.615 -4.943 1.00 0.00 O ATOM 193 CB LEU A 12 2.110 8.057 -3.019 1.00 0.00 C ATOM 194 CG LEU A 12 1.655 7.660 -1.610 1.00 0.00 C ATOM 195 CD1 LEU A 12 2.869 7.287 -0.757 1.00 0.00 C ATOM 196 CD2 LEU A 12 0.925 8.835 -0.963 1.00 0.00 C ATOM 0 H LEU A 12 -0.144 7.004 -3.021 1.00 0.00 H new ATOM 0 HA LEU A 12 1.698 7.434 -5.030 1.00 0.00 H new ATOM 0 HB2 LEU A 12 3.192 8.186 -3.036 1.00 0.00 H new ATOM 0 HB3 LEU A 12 1.671 9.016 -3.293 1.00 0.00 H new ATOM 0 HG LEU A 12 0.986 6.802 -1.678 1.00 0.00 H new ATOM 0 HD11 LEU A 12 2.539 7.006 0.243 1.00 0.00 H new ATOM 0 HD12 LEU A 12 3.392 6.448 -1.216 1.00 0.00 H new ATOM 0 HD13 LEU A 12 3.543 8.141 -0.690 1.00 0.00 H new ATOM 0 HD21 LEU A 12 0.601 8.555 0.039 1.00 0.00 H new ATOM 0 HD22 LEU A 12 1.597 9.691 -0.901 1.00 0.00 H new ATOM 0 HD23 LEU A 12 0.056 9.099 -1.565 1.00 0.00 H new ATOM 208 N ALA A 13 2.647 5.095 -2.903 1.00 0.00 N ATOM 209 CA ALA A 13 3.519 3.942 -2.724 1.00 0.00 C ATOM 210 C ALA A 13 2.943 3.002 -1.681 1.00 0.00 C ATOM 211 O ALA A 13 2.421 3.436 -0.651 1.00 0.00 O ATOM 212 CB ALA A 13 4.915 4.380 -2.289 1.00 0.00 C ATOM 0 H ALA A 13 2.020 5.274 -2.118 1.00 0.00 H new ATOM 0 HA ALA A 13 3.591 3.425 -3.681 1.00 0.00 H new ATOM 0 HB1 ALA A 13 5.549 3.502 -2.162 1.00 0.00 H new ATOM 0 HB2 ALA A 13 5.346 5.031 -3.050 1.00 0.00 H new ATOM 0 HB3 ALA A 13 4.849 4.920 -1.345 1.00 0.00 H new ATOM 218 N HIS A 14 3.046 1.720 -1.965 1.00 0.00 N ATOM 219 CA HIS A 14 2.542 0.687 -1.066 1.00 0.00 C ATOM 220 C HIS A 14 3.503 -0.480 -1.030 1.00 0.00 C ATOM 221 O HIS A 14 4.352 -0.553 -0.152 1.00 0.00 O ATOM 222 CB HIS A 14 1.156 0.207 -1.533 1.00 0.00 C ATOM 223 CG HIS A 14 0.081 1.135 -1.030 1.00 0.00 C ATOM 224 ND1 HIS A 14 -0.164 2.467 -1.257 1.00 0.00 N flip ATOM 225 CD2 HIS A 14 -0.925 0.705 -0.179 1.00 0.00 C flip ATOM 226 CE1 HIS A 14 -1.303 2.860 -0.560 1.00 0.00 C flip ATOM 227 NE2 HIS A 14 -1.723 1.760 0.070 1.00 0.00 N flip ATOM 0 H HIS A 14 3.477 1.361 -2.817 1.00 0.00 H new ATOM 0 HA HIS A 14 2.452 1.107 -0.064 1.00 0.00 H new ATOM 0 HB2 HIS A 14 1.127 0.163 -2.622 1.00 0.00 H new ATOM 0 HB3 HIS A 14 0.972 -0.804 -1.168 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -1.046 -0.294 0.213 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -1.751 3.843 -0.534 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -2.549 1.724 0.668 1.00 0.00 H new ATOM 236 N LEU A 15 3.386 -1.370 -1.998 1.00 0.00 N ATOM 237 CA LEU A 15 4.277 -2.516 -2.071 1.00 0.00 C ATOM 238 C LEU A 15 5.688 -2.008 -2.284 1.00 0.00 C ATOM 239 O LEU A 15 6.673 -2.631 -1.883 1.00 0.00 O ATOM 240 CB LEU A 15 3.871 -3.429 -3.232 1.00 0.00 C ATOM 241 CG LEU A 15 2.489 -4.042 -2.956 1.00 0.00 C ATOM 242 CD1 LEU A 15 1.399 -3.210 -3.639 1.00 0.00 C ATOM 243 CD2 LEU A 15 2.445 -5.471 -3.500 1.00 0.00 C ATOM 0 H LEU A 15 2.688 -1.324 -2.741 1.00 0.00 H new ATOM 0 HA LEU A 15 4.219 -3.091 -1.147 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.847 -2.861 -4.162 1.00 0.00 H new ATOM 0 HB3 LEU A 15 4.610 -4.220 -3.360 1.00 0.00 H new ATOM 0 HG LEU A 15 2.315 -4.051 -1.880 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.424 -3.653 -3.437 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.422 -2.191 -3.252 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.574 -3.193 -4.715 1.00 0.00 H new ATOM 0 HD21 LEU A 15 1.465 -5.905 -3.304 1.00 0.00 H new ATOM 0 HD22 LEU A 15 2.627 -5.457 -4.575 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.212 -6.071 -3.010 1.00 0.00 H new ATOM 255 N ALA A 16 5.758 -0.855 -2.927 1.00 0.00 N ATOM 256 CA ALA A 16 7.027 -0.225 -3.219 1.00 0.00 C ATOM 257 C ALA A 16 7.711 0.239 -1.944 1.00 0.00 C ATOM 258 O ALA A 16 8.871 -0.067 -1.720 1.00 0.00 O ATOM 259 CB ALA A 16 6.818 0.972 -4.147 1.00 0.00 C ATOM 0 H ALA A 16 4.944 -0.336 -3.257 1.00 0.00 H new ATOM 0 HA ALA A 16 7.663 -0.962 -3.709 1.00 0.00 H new ATOM 0 HB1 ALA A 16 7.779 1.439 -4.361 1.00 0.00 H new ATOM 0 HB2 ALA A 16 6.363 0.635 -5.079 1.00 0.00 H new ATOM 0 HB3 ALA A 16 6.162 1.696 -3.664 1.00 0.00 H new ATOM 265 N LEU A 17 6.977 0.978 -1.121 1.00 0.00 N ATOM 266 CA LEU A 17 7.510 1.506 0.138 1.00 0.00 C ATOM 267 C LEU A 17 8.541 0.553 0.715 1.00 0.00 C ATOM 268 O LEU A 17 9.665 0.939 1.048 1.00 0.00 O ATOM 269 CB LEU A 17 6.363 1.720 1.139 1.00 0.00 C ATOM 270 CG LEU A 17 6.817 1.392 2.568 1.00 0.00 C ATOM 271 CD1 LEU A 17 7.906 2.371 3.022 1.00 0.00 C ATOM 272 CD2 LEU A 17 5.620 1.497 3.520 1.00 0.00 C ATOM 0 H LEU A 17 6.005 1.229 -1.301 1.00 0.00 H new ATOM 0 HA LEU A 17 7.995 2.463 -0.056 1.00 0.00 H new ATOM 0 HB2 LEU A 17 6.020 2.753 1.090 1.00 0.00 H new ATOM 0 HB3 LEU A 17 5.516 1.090 0.868 1.00 0.00 H new ATOM 0 HG LEU A 17 7.220 0.379 2.583 1.00 0.00 H new ATOM 0 HD11 LEU A 17 8.217 2.124 4.037 1.00 0.00 H new ATOM 0 HD12 LEU A 17 8.763 2.298 2.352 1.00 0.00 H new ATOM 0 HD13 LEU A 17 7.514 3.388 3.000 1.00 0.00 H new ATOM 0 HD21 LEU A 17 5.941 1.264 4.535 1.00 0.00 H new ATOM 0 HD22 LEU A 17 5.219 2.510 3.490 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.848 0.792 3.213 1.00 0.00 H new ATOM 284 N HIS A 18 8.135 -0.689 0.816 1.00 0.00 N ATOM 285 CA HIS A 18 9.015 -1.731 1.350 1.00 0.00 C ATOM 286 C HIS A 18 10.151 -2.001 0.393 1.00 0.00 C ATOM 287 O HIS A 18 11.328 -1.891 0.739 1.00 0.00 O ATOM 288 CB HIS A 18 8.243 -3.027 1.558 1.00 0.00 C ATOM 289 CG HIS A 18 6.899 -2.721 2.141 1.00 0.00 C ATOM 290 ND1 HIS A 18 5.777 -2.190 1.573 1.00 0.00 N flip ATOM 291 CD2 HIS A 18 6.596 -2.928 3.475 1.00 0.00 C flip ATOM 292 CE1 HIS A 18 4.779 -2.060 2.536 1.00 0.00 C flip ATOM 293 NE2 HIS A 18 5.327 -2.521 3.667 1.00 0.00 N flip ATOM 0 H HIS A 18 7.208 -1.014 0.540 1.00 0.00 H new ATOM 0 HA HIS A 18 9.408 -1.379 2.304 1.00 0.00 H new ATOM 0 HB2 HIS A 18 8.129 -3.551 0.609 1.00 0.00 H new ATOM 0 HB3 HIS A 18 8.797 -3.690 2.223 1.00 0.00 H new ATOM 0 HD1 HIS A 18 5.684 -1.928 0.592 1.00 0.00 H new ATOM 0 HD2 HIS A 18 7.256 -3.340 4.224 1.00 0.00 H new ATOM 0 HE1 HIS A 18 3.780 -1.672 2.400 1.00 0.00 H new ATOM 302 N LEU A 19 9.774 -2.353 -0.817 1.00 0.00 N ATOM 303 CA LEU A 19 10.737 -2.646 -1.860 1.00 0.00 C ATOM 304 C LEU A 19 11.692 -1.477 -1.997 1.00 0.00 C ATOM 305 O LEU A 19 12.855 -1.637 -2.362 1.00 0.00 O ATOM 306 CB LEU A 19 9.984 -2.887 -3.169 1.00 0.00 C ATOM 307 CG LEU A 19 10.920 -2.727 -4.373 1.00 0.00 C ATOM 308 CD1 LEU A 19 11.958 -3.853 -4.367 1.00 0.00 C ATOM 309 CD2 LEU A 19 10.090 -2.794 -5.655 1.00 0.00 C ATOM 0 H LEU A 19 8.800 -2.444 -1.106 1.00 0.00 H new ATOM 0 HA LEU A 19 11.313 -3.538 -1.612 1.00 0.00 H new ATOM 0 HB2 LEU A 19 9.554 -3.889 -3.167 1.00 0.00 H new ATOM 0 HB3 LEU A 19 9.155 -2.184 -3.251 1.00 0.00 H new ATOM 0 HG LEU A 19 11.436 -1.768 -4.319 1.00 0.00 H new ATOM 0 HD11 LEU A 19 12.623 -3.739 -5.223 1.00 0.00 H new ATOM 0 HD12 LEU A 19 12.540 -3.807 -3.446 1.00 0.00 H new ATOM 0 HD13 LEU A 19 11.451 -4.816 -4.427 1.00 0.00 H new ATOM 0 HD21 LEU A 19 10.745 -2.681 -6.519 1.00 0.00 H new ATOM 0 HD22 LEU A 19 9.581 -3.756 -5.709 1.00 0.00 H new ATOM 0 HD23 LEU A 19 9.352 -1.992 -5.653 1.00 0.00 H new ATOM 321 N ALA A 20 11.182 -0.303 -1.675 1.00 0.00 N ATOM 322 CA ALA A 20 11.977 0.909 -1.739 1.00 0.00 C ATOM 323 C ALA A 20 12.998 0.872 -0.627 1.00 0.00 C ATOM 324 O ALA A 20 14.189 1.059 -0.855 1.00 0.00 O ATOM 325 CB ALA A 20 11.092 2.153 -1.592 1.00 0.00 C ATOM 0 H ALA A 20 10.220 -0.163 -1.366 1.00 0.00 H new ATOM 0 HA ALA A 20 12.473 0.963 -2.708 1.00 0.00 H new ATOM 0 HB1 ALA A 20 11.712 3.048 -1.643 1.00 0.00 H new ATOM 0 HB2 ALA A 20 10.357 2.174 -2.397 1.00 0.00 H new ATOM 0 HB3 ALA A 20 10.578 2.122 -0.631 1.00 0.00 H new ATOM 331 N LEU A 21 12.518 0.596 0.569 1.00 0.00 N ATOM 332 CA LEU A 21 13.397 0.499 1.724 1.00 0.00 C ATOM 333 C LEU A 21 14.446 -0.563 1.448 1.00 0.00 C ATOM 334 O LEU A 21 15.632 -0.384 1.729 1.00 0.00 O ATOM 335 CB LEU A 21 12.584 0.121 2.968 1.00 0.00 C ATOM 336 CG LEU A 21 13.360 0.479 4.247 1.00 0.00 C ATOM 337 CD1 LEU A 21 12.372 0.720 5.387 1.00 0.00 C ATOM 338 CD2 LEU A 21 14.303 -0.672 4.630 1.00 0.00 C ATOM 0 H LEU A 21 11.531 0.435 0.769 1.00 0.00 H new ATOM 0 HA LEU A 21 13.881 1.459 1.904 1.00 0.00 H new ATOM 0 HB2 LEU A 21 11.628 0.644 2.957 1.00 0.00 H new ATOM 0 HB3 LEU A 21 12.364 -0.947 2.956 1.00 0.00 H new ATOM 0 HG LEU A 21 13.947 1.380 4.068 1.00 0.00 H new ATOM 0 HD11 LEU A 21 12.919 0.974 6.295 1.00 0.00 H new ATOM 0 HD12 LEU A 21 11.705 1.541 5.123 1.00 0.00 H new ATOM 0 HD13 LEU A 21 11.786 -0.183 5.557 1.00 0.00 H new ATOM 0 HD21 LEU A 21 14.848 -0.409 5.537 1.00 0.00 H new ATOM 0 HD22 LEU A 21 13.721 -1.576 4.806 1.00 0.00 H new ATOM 0 HD23 LEU A 21 15.010 -0.848 3.820 1.00 0.00 H new ATOM 350 N ALA A 22 13.988 -1.667 0.878 1.00 0.00 N ATOM 351 CA ALA A 22 14.876 -2.774 0.544 1.00 0.00 C ATOM 352 C ALA A 22 15.910 -2.335 -0.481 1.00 0.00 C ATOM 353 O ALA A 22 17.060 -2.775 -0.447 1.00 0.00 O ATOM 354 CB ALA A 22 14.072 -3.948 -0.019 1.00 0.00 C ATOM 0 H ALA A 22 13.009 -1.822 0.637 1.00 0.00 H new ATOM 0 HA ALA A 22 15.385 -3.089 1.455 1.00 0.00 H new ATOM 0 HB1 ALA A 22 14.748 -4.767 -0.264 1.00 0.00 H new ATOM 0 HB2 ALA A 22 13.349 -4.284 0.725 1.00 0.00 H new ATOM 0 HB3 ALA A 22 13.546 -3.630 -0.919 1.00 0.00 H new ATOM 360 N LEU A 23 15.485 -1.473 -1.390 1.00 0.00 N ATOM 361 CA LEU A 23 16.367 -0.968 -2.436 1.00 0.00 C ATOM 362 C LEU A 23 17.219 0.163 -1.894 1.00 0.00 C ATOM 363 O LEU A 23 18.450 0.128 -1.958 1.00 0.00 O ATOM 364 CB LEU A 23 15.535 -0.448 -3.613 1.00 0.00 C ATOM 365 CG LEU A 23 15.207 -1.602 -4.569 1.00 0.00 C ATOM 366 CD1 LEU A 23 13.964 -1.254 -5.393 1.00 0.00 C ATOM 367 CD2 LEU A 23 16.389 -1.842 -5.516 1.00 0.00 C ATOM 0 H LEU A 23 14.534 -1.106 -1.427 1.00 0.00 H new ATOM 0 HA LEU A 23 17.011 -1.780 -2.773 1.00 0.00 H new ATOM 0 HB2 LEU A 23 14.614 0.006 -3.247 1.00 0.00 H new ATOM 0 HB3 LEU A 23 16.085 0.330 -4.143 1.00 0.00 H new ATOM 0 HG LEU A 23 15.018 -2.503 -3.986 1.00 0.00 H new ATOM 0 HD11 LEU A 23 13.735 -2.076 -6.071 1.00 0.00 H new ATOM 0 HD12 LEU A 23 13.119 -1.088 -4.725 1.00 0.00 H new ATOM 0 HD13 LEU A 23 14.152 -0.349 -5.971 1.00 0.00 H new ATOM 0 HD21 LEU A 23 16.152 -2.662 -6.193 1.00 0.00 H new ATOM 0 HD22 LEU A 23 16.581 -0.938 -6.094 1.00 0.00 H new ATOM 0 HD23 LEU A 23 17.275 -2.096 -4.935 1.00 0.00 H new ATOM 379 N LYS A 24 16.537 1.164 -1.367 1.00 0.00 N ATOM 380 CA LYS A 24 17.190 2.340 -0.803 1.00 0.00 C ATOM 381 C LYS A 24 18.316 1.927 0.124 1.00 0.00 C ATOM 382 O LYS A 24 19.262 2.683 0.338 1.00 0.00 O ATOM 383 CB LYS A 24 16.181 3.205 -0.033 1.00 0.00 C ATOM 384 CG LYS A 24 16.682 4.657 0.027 1.00 0.00 C ATOM 385 CD LYS A 24 16.626 5.174 1.470 1.00 0.00 C ATOM 386 CE LYS A 24 17.832 4.647 2.269 1.00 0.00 C ATOM 387 NZ LYS A 24 19.080 4.777 1.462 1.00 0.00 N ATOM 0 H LYS A 24 15.519 1.188 -1.316 1.00 0.00 H new ATOM 0 HA LYS A 24 17.600 2.925 -1.626 1.00 0.00 H new ATOM 0 HB2 LYS A 24 15.207 3.166 -0.521 1.00 0.00 H new ATOM 0 HB3 LYS A 24 16.048 2.814 0.976 1.00 0.00 H new ATOM 0 HG2 LYS A 24 17.704 4.713 -0.348 1.00 0.00 H new ATOM 0 HG3 LYS A 24 16.070 5.288 -0.618 1.00 0.00 H new ATOM 0 HD2 LYS A 24 16.626 6.264 1.474 1.00 0.00 H new ATOM 0 HD3 LYS A 24 15.698 4.853 1.944 1.00 0.00 H new ATOM 0 HE2 LYS A 24 17.932 5.205 3.200 1.00 0.00 H new ATOM 0 HE3 LYS A 24 17.671 3.603 2.538 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 19.907 4.714 2.089 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 19.120 4.012 0.759 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 19.084 5.696 0.975 1.00 0.00 H new ATOM 401 N LYS A 25 18.208 0.728 0.668 1.00 0.00 N ATOM 402 CA LYS A 25 19.234 0.218 1.565 1.00 0.00 C ATOM 403 C LYS A 25 20.612 0.403 0.926 1.00 0.00 C ATOM 404 O LYS A 25 21.586 0.700 1.620 1.00 0.00 O ATOM 405 CB LYS A 25 18.970 -1.266 1.856 1.00 0.00 C ATOM 406 CG LYS A 25 20.212 -1.921 2.473 1.00 0.00 C ATOM 407 CD LYS A 25 21.050 -2.560 1.360 1.00 0.00 C ATOM 408 CE LYS A 25 22.523 -2.597 1.769 1.00 0.00 C ATOM 409 NZ LYS A 25 22.984 -1.222 2.122 1.00 0.00 N ATOM 0 H LYS A 25 17.427 0.092 0.507 1.00 0.00 H new ATOM 0 HA LYS A 25 19.208 0.769 2.505 1.00 0.00 H new ATOM 0 HB2 LYS A 25 18.124 -1.364 2.536 1.00 0.00 H new ATOM 0 HB3 LYS A 25 18.700 -1.781 0.934 1.00 0.00 H new ATOM 0 HG2 LYS A 25 20.803 -1.177 3.008 1.00 0.00 H new ATOM 0 HG3 LYS A 25 19.916 -2.676 3.201 1.00 0.00 H new ATOM 0 HD2 LYS A 25 20.694 -3.571 1.160 1.00 0.00 H new ATOM 0 HD3 LYS A 25 20.935 -1.993 0.436 1.00 0.00 H new ATOM 0 HE2 LYS A 25 22.657 -3.265 2.620 1.00 0.00 H new ATOM 0 HE3 LYS A 25 23.127 -2.995 0.953 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 23.743 -0.933 1.473 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 22.188 -0.558 2.042 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 23.343 -1.216 3.098 1.00 0.00 H new ATOM 423 N ALA A 26 20.669 0.231 -0.397 1.00 0.00 N ATOM 424 CA ALA A 26 21.911 0.387 -1.163 1.00 0.00 C ATOM 425 C ALA A 26 23.018 -0.522 -0.637 1.00 0.00 C ATOM 426 O ALA A 26 23.069 -1.660 -1.057 1.00 0.00 O ATOM 427 CB ALA A 26 22.373 1.844 -1.121 1.00 0.00 C ATOM 428 OXT ALA A 26 23.811 -0.071 0.171 1.00 0.00 O ATOM 0 H ALA A 26 19.861 -0.019 -0.966 1.00 0.00 H new ATOM 0 HA ALA A 26 21.702 0.098 -2.193 1.00 0.00 H new ATOM 0 HB1 ALA A 26 23.295 1.950 -1.692 1.00 0.00 H new ATOM 0 HB2 ALA A 26 21.603 2.483 -1.554 1.00 0.00 H new ATOM 0 HB3 ALA A 26 22.551 2.140 -0.087 1.00 0.00 H new TER 434 ALA A 26