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 Set 1.1: A 10 HIS :FLIP no HD1:sc= -2.17 F(o=-4.7!,f=-2.2) USER MOD Set 1.2: A 11 HIS :FLIP no HD1:sc= -0.0177 F(o=-4,f=-2.2) USER MOD Single : A 1 LYS N :NH3+ -116:sc= -0.812 (180deg=-0.945) USER MOD Single : A 1 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.00957) USER MOD Single : A 2 LYS NZ :NH3+ 164:sc= -0.237 (180deg=-0.71) USER MOD Single : A 14 HIS : no HD1:sc= -5.26! C(o=-5.3!,f=-8.4!) USER MOD Single : A 18 HIS : no HE2:sc= -11.6! C(o=-12!,f=-13!) USER MOD Single : A 24 LYS NZ :NH3+ 136:sc= -1.48! (180deg=-5.13!) USER MOD Single : A 25 LYS NZ :NH3+ 147:sc= -0.305 (180deg=-1.47!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -20.511 12.438 1.280 1.00 0.00 N ATOM 2 CA LYS A 1 -19.643 13.113 2.283 1.00 0.00 C ATOM 3 C LYS A 1 -18.538 12.163 2.726 1.00 0.00 C ATOM 4 O LYS A 1 -17.401 12.579 2.958 1.00 0.00 O ATOM 5 CB LYS A 1 -20.483 13.550 3.492 1.00 0.00 C ATOM 6 CG LYS A 1 -21.119 12.327 4.178 1.00 0.00 C ATOM 7 CD LYS A 1 -22.173 12.783 5.200 1.00 0.00 C ATOM 8 CE LYS A 1 -21.751 12.360 6.612 1.00 0.00 C ATOM 9 NZ LYS A 1 -20.576 13.163 7.041 1.00 0.00 N ATOM 0 H1 LYS A 1 -20.438 12.933 0.369 1.00 0.00 H new ATOM 0 H2 LYS A 1 -20.204 11.451 1.163 1.00 0.00 H new ATOM 0 H3 LYS A 1 -21.498 12.457 1.606 1.00 0.00 H new ATOM 0 HA LYS A 1 -19.192 13.997 1.832 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -19.855 14.088 4.203 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -21.263 14.240 3.170 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -21.581 11.681 3.431 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -20.349 11.738 4.676 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -22.290 13.866 5.156 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -23.142 12.347 4.955 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -22.577 12.504 7.308 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -21.504 11.298 6.626 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -20.343 12.936 8.029 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -19.762 12.940 6.433 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -20.800 14.176 6.962 1.00 0.00 H new ATOM 25 N LYS A 2 -18.876 10.888 2.845 1.00 0.00 N ATOM 26 CA LYS A 2 -17.905 9.882 3.260 1.00 0.00 C ATOM 27 C LYS A 2 -18.161 8.587 2.502 1.00 0.00 C ATOM 28 O LYS A 2 -19.303 8.138 2.413 1.00 0.00 O ATOM 29 CB LYS A 2 -18.017 9.628 4.773 1.00 0.00 C ATOM 30 CG LYS A 2 -16.644 9.805 5.432 1.00 0.00 C ATOM 31 CD LYS A 2 -15.774 8.566 5.175 1.00 0.00 C ATOM 32 CE LYS A 2 -14.375 8.774 5.777 1.00 0.00 C ATOM 33 NZ LYS A 2 -14.478 9.566 7.038 1.00 0.00 N ATOM 0 H LYS A 2 -19.811 10.524 2.661 1.00 0.00 H new ATOM 0 HA LYS A 2 -16.901 10.243 3.037 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -18.735 10.319 5.215 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -18.391 8.621 4.955 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -16.153 10.693 5.035 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -16.763 9.960 6.504 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -16.241 7.685 5.615 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -15.695 8.383 4.103 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -13.910 7.809 5.980 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -13.735 9.292 5.063 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -13.593 9.476 7.577 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -14.643 10.567 6.807 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -15.270 9.208 7.609 1.00 0.00 H new ATOM 47 N ALA A 3 -17.104 7.989 1.960 1.00 0.00 N ATOM 48 CA ALA A 3 -17.247 6.743 1.213 1.00 0.00 C ATOM 49 C ALA A 3 -17.261 5.559 2.174 1.00 0.00 C ATOM 50 O ALA A 3 -16.628 5.603 3.231 1.00 0.00 O ATOM 51 CB ALA A 3 -16.086 6.586 0.227 1.00 0.00 C ATOM 0 H ALA A 3 -16.149 8.342 2.023 1.00 0.00 H new ATOM 0 HA ALA A 3 -18.186 6.771 0.661 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -16.201 5.654 -0.326 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -16.085 7.424 -0.471 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -15.144 6.569 0.774 1.00 0.00 H new ATOM 57 N LEU A 4 -17.971 4.500 1.794 1.00 0.00 N ATOM 58 CA LEU A 4 -18.047 3.301 2.620 1.00 0.00 C ATOM 59 C LEU A 4 -17.080 2.257 2.080 1.00 0.00 C ATOM 60 O LEU A 4 -16.055 1.971 2.697 1.00 0.00 O ATOM 61 CB LEU A 4 -19.477 2.740 2.622 1.00 0.00 C ATOM 62 CG LEU A 4 -19.912 2.435 4.063 1.00 0.00 C ATOM 63 CD1 LEU A 4 -21.366 1.954 4.066 1.00 0.00 C ATOM 64 CD2 LEU A 4 -19.014 1.333 4.644 1.00 0.00 C ATOM 0 H LEU A 4 -18.499 4.449 0.923 1.00 0.00 H new ATOM 0 HA LEU A 4 -17.776 3.556 3.645 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -20.160 3.459 2.170 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -19.523 1.833 2.018 1.00 0.00 H new ATOM 0 HG LEU A 4 -19.824 3.338 4.668 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -21.675 1.737 5.088 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -22.007 2.731 3.650 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -21.452 1.051 3.462 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -19.321 1.115 5.667 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -19.106 0.432 4.038 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -17.977 1.669 4.640 1.00 0.00 H new ATOM 76 N LEU A 5 -17.404 1.710 0.911 1.00 0.00 N ATOM 77 CA LEU A 5 -16.550 0.715 0.272 1.00 0.00 C ATOM 78 C LEU A 5 -15.767 1.377 -0.856 1.00 0.00 C ATOM 79 O LEU A 5 -16.352 1.799 -1.857 1.00 0.00 O ATOM 80 CB LEU A 5 -17.397 -0.430 -0.295 1.00 0.00 C ATOM 81 CG LEU A 5 -16.475 -1.512 -0.880 1.00 0.00 C ATOM 82 CD1 LEU A 5 -16.644 -2.813 -0.096 1.00 0.00 C ATOM 83 CD2 LEU A 5 -16.846 -1.763 -2.341 1.00 0.00 C ATOM 0 H LEU A 5 -18.250 1.939 0.389 1.00 0.00 H new ATOM 0 HA LEU A 5 -15.862 0.308 1.013 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -18.023 -0.856 0.489 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -18.067 -0.052 -1.067 1.00 0.00 H new ATOM 0 HG LEU A 5 -15.441 -1.174 -0.812 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -15.989 -3.577 -0.514 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -16.384 -2.644 0.949 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -17.680 -3.147 -0.163 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -16.192 -2.530 -2.756 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -17.882 -2.098 -2.401 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -16.729 -0.841 -2.910 1.00 0.00 H new ATOM 95 N ALA A 6 -14.457 1.483 -0.692 1.00 0.00 N ATOM 96 CA ALA A 6 -13.619 2.113 -1.709 1.00 0.00 C ATOM 97 C ALA A 6 -12.343 1.306 -1.921 1.00 0.00 C ATOM 98 O ALA A 6 -12.328 0.089 -1.729 1.00 0.00 O ATOM 99 CB ALA A 6 -13.263 3.539 -1.277 1.00 0.00 C ATOM 0 H ALA A 6 -13.952 1.145 0.127 1.00 0.00 H new ATOM 0 HA ALA A 6 -14.173 2.146 -2.647 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -12.638 4.005 -2.039 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -14.177 4.120 -1.152 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -12.721 3.508 -0.332 1.00 0.00 H new ATOM 105 N LEU A 7 -11.274 1.990 -2.309 1.00 0.00 N ATOM 106 CA LEU A 7 -9.995 1.325 -2.530 1.00 0.00 C ATOM 107 C LEU A 7 -9.341 1.023 -1.185 1.00 0.00 C ATOM 108 O LEU A 7 -8.843 1.924 -0.514 1.00 0.00 O ATOM 109 CB LEU A 7 -9.077 2.217 -3.369 1.00 0.00 C ATOM 110 CG LEU A 7 -9.441 2.123 -4.859 1.00 0.00 C ATOM 111 CD1 LEU A 7 -8.848 0.846 -5.457 1.00 0.00 C ATOM 112 CD2 LEU A 7 -10.965 2.100 -5.041 1.00 0.00 C ATOM 0 H LEU A 7 -11.266 2.996 -2.476 1.00 0.00 H new ATOM 0 HA LEU A 7 -10.163 0.392 -3.068 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -9.161 3.251 -3.034 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -8.039 1.918 -3.224 1.00 0.00 H new ATOM 0 HG LEU A 7 -9.033 2.996 -5.368 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -9.109 0.784 -6.514 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -7.763 0.864 -5.351 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -9.249 -0.021 -4.933 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -11.204 2.033 -6.102 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -11.381 1.237 -4.521 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -11.394 3.013 -4.629 1.00 0.00 H new ATOM 124 N ALA A 8 -9.363 -0.242 -0.787 1.00 0.00 N ATOM 125 CA ALA A 8 -8.788 -0.654 0.499 1.00 0.00 C ATOM 126 C ALA A 8 -7.516 -1.465 0.303 1.00 0.00 C ATOM 127 O ALA A 8 -6.706 -1.608 1.218 1.00 0.00 O ATOM 128 CB ALA A 8 -9.797 -1.498 1.261 1.00 0.00 C ATOM 0 H ALA A 8 -9.770 -1.003 -1.330 1.00 0.00 H new ATOM 0 HA ALA A 8 -8.543 0.247 1.061 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -9.369 -1.803 2.216 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -10.700 -0.914 1.439 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -10.047 -2.383 0.676 1.00 0.00 H new ATOM 134 N LEU A 9 -7.369 -2.013 -0.881 1.00 0.00 N ATOM 135 CA LEU A 9 -6.207 -2.833 -1.211 1.00 0.00 C ATOM 136 C LEU A 9 -5.040 -1.979 -1.651 1.00 0.00 C ATOM 137 O LEU A 9 -3.952 -2.049 -1.086 1.00 0.00 O ATOM 138 CB LEU A 9 -6.555 -3.753 -2.351 1.00 0.00 C ATOM 139 CG LEU A 9 -7.165 -5.054 -1.829 1.00 0.00 C ATOM 140 CD1 LEU A 9 -8.330 -4.755 -0.878 1.00 0.00 C ATOM 141 CD2 LEU A 9 -7.673 -5.867 -3.017 1.00 0.00 C ATOM 0 H LEU A 9 -8.040 -1.910 -1.642 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.930 -3.393 -0.318 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -7.258 -3.259 -3.022 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -5.660 -3.973 -2.933 1.00 0.00 H new ATOM 0 HG LEU A 9 -6.407 -5.615 -1.283 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -8.753 -5.692 -0.515 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -7.969 -4.169 -0.033 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -9.097 -4.192 -1.409 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -8.111 -6.799 -2.659 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -8.428 -5.293 -3.554 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -6.843 -6.090 -3.687 1.00 0.00 H new ATOM 153 N HIS A 10 -5.268 -1.184 -2.678 1.00 0.00 N ATOM 154 CA HIS A 10 -4.212 -0.316 -3.189 1.00 0.00 C ATOM 155 C HIS A 10 -3.528 0.337 -2.016 1.00 0.00 C ATOM 156 O HIS A 10 -2.331 0.598 -2.013 1.00 0.00 O ATOM 157 CB HIS A 10 -4.792 0.742 -4.113 1.00 0.00 C ATOM 158 CG HIS A 10 -5.019 2.041 -3.369 1.00 0.00 C ATOM 159 ND1 HIS A 10 -5.893 2.386 -2.363 1.00 0.00 N flip ATOM 160 CD2 HIS A 10 -4.281 3.185 -3.636 1.00 0.00 C flip ATOM 161 CE1 HIS A 10 -5.705 3.720 -2.013 1.00 0.00 C flip ATOM 162 NE2 HIS A 10 -4.723 4.155 -2.807 1.00 0.00 N flip ATOM 0 H HIS A 10 -6.158 -1.117 -3.172 1.00 0.00 H new ATOM 0 HA HIS A 10 -3.495 -0.904 -3.762 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -4.115 0.911 -4.950 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -5.734 0.388 -4.532 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -3.497 3.282 -4.372 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -6.238 4.282 -1.261 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -4.352 5.105 -2.789 1.00 0.00 H new ATOM 171 N HIS A 11 -4.333 0.548 -0.999 1.00 0.00 N ATOM 172 CA HIS A 11 -3.878 1.116 0.243 1.00 0.00 C ATOM 173 C HIS A 11 -2.577 0.458 0.645 1.00 0.00 C ATOM 174 O HIS A 11 -1.690 1.076 1.235 1.00 0.00 O ATOM 175 CB HIS A 11 -4.935 0.810 1.289 1.00 0.00 C ATOM 176 CG HIS A 11 -5.632 2.083 1.682 1.00 0.00 C ATOM 177 ND1 HIS A 11 -6.489 2.902 0.994 1.00 0.00 N flip ATOM 178 CD2 HIS A 11 -5.449 2.678 2.921 1.00 0.00 C flip ATOM 179 CE1 HIS A 11 -6.837 3.992 1.786 1.00 0.00 C flip ATOM 180 NE2 HIS A 11 -6.182 3.809 2.938 1.00 0.00 N flip ATOM 0 H HIS A 11 -5.329 0.327 -1.014 1.00 0.00 H new ATOM 0 HA HIS A 11 -3.720 2.190 0.147 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -5.656 0.094 0.894 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -4.475 0.350 2.163 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -4.832 2.304 3.725 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -7.494 4.809 1.527 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -6.231 4.447 3.732 1.00 0.00 H new ATOM 189 N LEU A 12 -2.477 -0.808 0.287 1.00 0.00 N ATOM 190 CA LEU A 12 -1.288 -1.585 0.580 1.00 0.00 C ATOM 191 C LEU A 12 -0.274 -1.312 -0.498 1.00 0.00 C ATOM 192 O LEU A 12 0.903 -1.082 -0.228 1.00 0.00 O ATOM 193 CB LEU A 12 -1.614 -3.080 0.625 1.00 0.00 C ATOM 194 CG LEU A 12 -2.244 -3.428 1.983 1.00 0.00 C ATOM 195 CD1 LEU A 12 -3.717 -3.005 2.000 1.00 0.00 C ATOM 196 CD2 LEU A 12 -2.156 -4.936 2.231 1.00 0.00 C ATOM 0 H LEU A 12 -3.206 -1.321 -0.208 1.00 0.00 H new ATOM 0 HA LEU A 12 -0.894 -1.300 1.556 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.299 -3.338 -0.182 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.707 -3.665 0.472 1.00 0.00 H new ATOM 0 HG LEU A 12 -1.701 -2.897 2.765 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.156 -3.255 2.966 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -3.789 -1.930 1.836 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -4.255 -3.529 1.210 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -2.605 -5.173 3.196 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.690 -5.466 1.442 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -1.110 -5.244 2.232 1.00 0.00 H new ATOM 208 N ALA A 13 -0.772 -1.292 -1.720 1.00 0.00 N ATOM 209 CA ALA A 13 0.078 -0.990 -2.864 1.00 0.00 C ATOM 210 C ALA A 13 0.754 0.342 -2.595 1.00 0.00 C ATOM 211 O ALA A 13 1.879 0.592 -3.015 1.00 0.00 O ATOM 212 CB ALA A 13 -0.743 -0.906 -4.158 1.00 0.00 C ATOM 0 H ALA A 13 -1.748 -1.478 -1.948 1.00 0.00 H new ATOM 0 HA ALA A 13 0.814 -1.783 -2.995 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -0.082 -0.679 -4.994 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -1.240 -1.860 -4.336 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -1.491 -0.119 -4.064 1.00 0.00 H new ATOM 218 N HIS A 14 0.042 1.180 -1.861 1.00 0.00 N ATOM 219 CA HIS A 14 0.545 2.486 -1.484 1.00 0.00 C ATOM 220 C HIS A 14 1.704 2.315 -0.531 1.00 0.00 C ATOM 221 O HIS A 14 2.795 2.847 -0.744 1.00 0.00 O ATOM 222 CB HIS A 14 -0.575 3.290 -0.835 1.00 0.00 C ATOM 223 CG HIS A 14 -0.075 4.062 0.358 1.00 0.00 C ATOM 224 ND1 HIS A 14 1.091 4.815 0.328 1.00 0.00 N ATOM 225 CD2 HIS A 14 -0.582 4.207 1.626 1.00 0.00 C ATOM 226 CE1 HIS A 14 1.238 5.381 1.543 1.00 0.00 C ATOM 227 NE2 HIS A 14 0.245 5.042 2.372 1.00 0.00 N ATOM 0 H HIS A 14 -0.894 0.975 -1.513 1.00 0.00 H new ATOM 0 HA HIS A 14 0.893 3.024 -2.366 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -1.000 3.979 -1.564 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -1.376 2.618 -0.526 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -1.487 3.743 1.990 1.00 0.00 H new ATOM 0 HE1 HIS A 14 2.058 6.029 1.814 1.00 0.00 H new ATOM 0 HE2 HIS A 14 0.120 5.333 3.342 1.00 0.00 H new ATOM 236 N LEU A 15 1.473 1.531 0.503 1.00 0.00 N ATOM 237 CA LEU A 15 2.528 1.255 1.461 1.00 0.00 C ATOM 238 C LEU A 15 3.646 0.625 0.693 1.00 0.00 C ATOM 239 O LEU A 15 4.826 0.808 0.974 1.00 0.00 O ATOM 240 CB LEU A 15 2.050 0.257 2.519 1.00 0.00 C ATOM 241 CG LEU A 15 1.373 0.955 3.711 1.00 0.00 C ATOM 242 CD1 LEU A 15 1.367 2.475 3.538 1.00 0.00 C ATOM 243 CD2 LEU A 15 -0.069 0.460 3.830 1.00 0.00 C ATOM 0 H LEU A 15 0.580 1.080 0.701 1.00 0.00 H new ATOM 0 HA LEU A 15 2.831 2.174 1.963 1.00 0.00 H new ATOM 0 HB2 LEU A 15 1.350 -0.444 2.065 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.899 -0.326 2.876 1.00 0.00 H new ATOM 0 HG LEU A 15 1.937 0.715 4.612 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.881 2.937 4.398 1.00 0.00 H new ATOM 0 HD12 LEU A 15 2.392 2.837 3.463 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.823 2.736 2.630 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.554 0.951 4.673 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.611 0.694 2.913 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -0.072 -0.618 3.988 1.00 0.00 H new ATOM 255 N ALA A 16 3.234 -0.114 -0.297 1.00 0.00 N ATOM 256 CA ALA A 16 4.180 -0.794 -1.161 1.00 0.00 C ATOM 257 C ALA A 16 4.901 0.224 -2.022 1.00 0.00 C ATOM 258 O ALA A 16 6.044 0.017 -2.429 1.00 0.00 O ATOM 259 CB ALA A 16 3.458 -1.810 -2.044 1.00 0.00 C ATOM 0 H ALA A 16 2.253 -0.266 -0.533 1.00 0.00 H new ATOM 0 HA ALA A 16 4.906 -1.325 -0.546 1.00 0.00 H new ATOM 0 HB1 ALA A 16 4.181 -2.312 -2.687 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.957 -2.547 -1.416 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.720 -1.297 -2.660 1.00 0.00 H new ATOM 265 N LEU A 17 4.211 1.316 -2.301 1.00 0.00 N ATOM 266 CA LEU A 17 4.760 2.380 -3.125 1.00 0.00 C ATOM 267 C LEU A 17 6.014 2.956 -2.502 1.00 0.00 C ATOM 268 O LEU A 17 7.051 3.056 -3.159 1.00 0.00 O ATOM 269 CB LEU A 17 3.688 3.463 -3.353 1.00 0.00 C ATOM 270 CG LEU A 17 4.041 4.796 -2.667 1.00 0.00 C ATOM 271 CD1 LEU A 17 5.238 5.457 -3.364 1.00 0.00 C ATOM 272 CD2 LEU A 17 2.830 5.732 -2.753 1.00 0.00 C ATOM 0 H LEU A 17 3.263 1.490 -1.967 1.00 0.00 H new ATOM 0 HA LEU A 17 5.046 1.970 -4.094 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.567 3.630 -4.423 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.730 3.106 -2.975 1.00 0.00 H new ATOM 0 HG LEU A 17 4.302 4.605 -1.626 1.00 0.00 H new ATOM 0 HD11 LEU A 17 5.474 6.398 -2.867 1.00 0.00 H new ATOM 0 HD12 LEU A 17 6.101 4.793 -3.313 1.00 0.00 H new ATOM 0 HD13 LEU A 17 4.990 5.650 -4.408 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.068 6.680 -2.270 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.581 5.910 -3.799 1.00 0.00 H new ATOM 0 HD23 LEU A 17 1.979 5.273 -2.251 1.00 0.00 H new ATOM 284 N HIS A 18 5.928 3.328 -1.243 1.00 0.00 N ATOM 285 CA HIS A 18 7.097 3.886 -0.580 1.00 0.00 C ATOM 286 C HIS A 18 8.071 2.780 -0.313 1.00 0.00 C ATOM 287 O HIS A 18 9.274 2.918 -0.540 1.00 0.00 O ATOM 288 CB HIS A 18 6.705 4.584 0.701 1.00 0.00 C ATOM 289 CG HIS A 18 6.158 3.610 1.692 1.00 0.00 C ATOM 290 ND1 HIS A 18 6.956 2.915 2.584 1.00 0.00 N ATOM 291 CD2 HIS A 18 4.874 3.238 1.956 1.00 0.00 C ATOM 292 CE1 HIS A 18 6.143 2.163 3.347 1.00 0.00 C ATOM 293 NE2 HIS A 18 4.860 2.317 3.005 1.00 0.00 N ATOM 0 H HIS A 18 5.089 3.259 -0.668 1.00 0.00 H new ATOM 0 HA HIS A 18 7.563 4.631 -1.225 1.00 0.00 H new ATOM 0 HB2 HIS A 18 7.572 5.091 1.124 1.00 0.00 H new ATOM 0 HB3 HIS A 18 5.960 5.351 0.489 1.00 0.00 H new ATOM 0 HD1 HIS A 18 7.973 2.964 2.650 1.00 0.00 H new ATOM 0 HD2 HIS A 18 4.001 3.600 1.434 1.00 0.00 H new ATOM 0 HE1 HIS A 18 6.485 1.514 4.139 1.00 0.00 H new ATOM 302 N LEU A 19 7.531 1.663 0.122 1.00 0.00 N ATOM 303 CA LEU A 19 8.356 0.494 0.359 1.00 0.00 C ATOM 304 C LEU A 19 9.196 0.280 -0.884 1.00 0.00 C ATOM 305 O LEU A 19 10.346 -0.159 -0.827 1.00 0.00 O ATOM 306 CB LEU A 19 7.486 -0.744 0.583 1.00 0.00 C ATOM 307 CG LEU A 19 7.873 -1.444 1.882 1.00 0.00 C ATOM 308 CD1 LEU A 19 9.398 -1.508 2.010 1.00 0.00 C ATOM 309 CD2 LEU A 19 7.291 -0.676 3.068 1.00 0.00 C ATOM 0 H LEU A 19 6.538 1.537 0.317 1.00 0.00 H new ATOM 0 HA LEU A 19 8.973 0.647 1.244 1.00 0.00 H new ATOM 0 HB2 LEU A 19 6.435 -0.455 0.618 1.00 0.00 H new ATOM 0 HB3 LEU A 19 7.600 -1.432 -0.255 1.00 0.00 H new ATOM 0 HG LEU A 19 7.475 -2.459 1.873 1.00 0.00 H new ATOM 0 HD11 LEU A 19 9.664 -2.009 2.940 1.00 0.00 H new ATOM 0 HD12 LEU A 19 9.811 -2.063 1.168 1.00 0.00 H new ATOM 0 HD13 LEU A 19 9.806 -0.497 2.013 1.00 0.00 H new ATOM 0 HD21 LEU A 19 7.567 -1.176 3.996 1.00 0.00 H new ATOM 0 HD22 LEU A 19 7.685 0.340 3.072 1.00 0.00 H new ATOM 0 HD23 LEU A 19 6.205 -0.644 2.983 1.00 0.00 H new ATOM 321 N ALA A 20 8.595 0.635 -2.011 1.00 0.00 N ATOM 322 CA ALA A 20 9.275 0.522 -3.301 1.00 0.00 C ATOM 323 C ALA A 20 10.475 1.437 -3.291 1.00 0.00 C ATOM 324 O ALA A 20 11.622 1.001 -3.424 1.00 0.00 O ATOM 325 CB ALA A 20 8.338 0.919 -4.445 1.00 0.00 C ATOM 0 H ALA A 20 7.645 1.002 -2.062 1.00 0.00 H new ATOM 0 HA ALA A 20 9.584 -0.512 -3.456 1.00 0.00 H new ATOM 0 HB1 ALA A 20 8.865 0.827 -5.395 1.00 0.00 H new ATOM 0 HB2 ALA A 20 7.468 0.262 -4.447 1.00 0.00 H new ATOM 0 HB3 ALA A 20 8.013 1.950 -4.308 1.00 0.00 H new ATOM 331 N LEU A 21 10.194 2.715 -3.103 1.00 0.00 N ATOM 332 CA LEU A 21 11.245 3.717 -3.032 1.00 0.00 C ATOM 333 C LEU A 21 12.311 3.235 -2.069 1.00 0.00 C ATOM 334 O LEU A 21 13.506 3.260 -2.363 1.00 0.00 O ATOM 335 CB LEU A 21 10.680 5.046 -2.526 1.00 0.00 C ATOM 336 CG LEU A 21 9.487 5.473 -3.383 1.00 0.00 C ATOM 337 CD1 LEU A 21 8.886 6.759 -2.815 1.00 0.00 C ATOM 338 CD2 LEU A 21 9.949 5.721 -4.821 1.00 0.00 C ATOM 0 H LEU A 21 9.249 3.083 -2.997 1.00 0.00 H new ATOM 0 HA LEU A 21 11.666 3.867 -4.026 1.00 0.00 H new ATOM 0 HB2 LEU A 21 10.372 4.946 -1.485 1.00 0.00 H new ATOM 0 HB3 LEU A 21 11.453 5.814 -2.557 1.00 0.00 H new ATOM 0 HG LEU A 21 8.736 4.683 -3.375 1.00 0.00 H new ATOM 0 HD11 LEU A 21 8.036 7.064 -3.425 1.00 0.00 H new ATOM 0 HD12 LEU A 21 8.554 6.584 -1.792 1.00 0.00 H new ATOM 0 HD13 LEU A 21 9.639 7.547 -2.823 1.00 0.00 H new ATOM 0 HD21 LEU A 21 9.097 6.025 -5.429 1.00 0.00 H new ATOM 0 HD22 LEU A 21 10.702 6.509 -4.831 1.00 0.00 H new ATOM 0 HD23 LEU A 21 10.378 4.805 -5.228 1.00 0.00 H new ATOM 350 N ALA A 22 11.847 2.781 -0.915 1.00 0.00 N ATOM 351 CA ALA A 22 12.738 2.263 0.112 1.00 0.00 C ATOM 352 C ALA A 22 13.637 1.203 -0.500 1.00 0.00 C ATOM 353 O ALA A 22 14.860 1.278 -0.409 1.00 0.00 O ATOM 354 CB ALA A 22 11.929 1.658 1.265 1.00 0.00 C ATOM 0 H ALA A 22 10.858 2.761 -0.666 1.00 0.00 H new ATOM 0 HA ALA A 22 13.345 3.078 0.507 1.00 0.00 H new ATOM 0 HB1 ALA A 22 12.610 1.275 2.025 1.00 0.00 H new ATOM 0 HB2 ALA A 22 11.290 2.425 1.703 1.00 0.00 H new ATOM 0 HB3 ALA A 22 11.311 0.843 0.888 1.00 0.00 H new ATOM 360 N LEU A 23 13.014 0.231 -1.141 1.00 0.00 N ATOM 361 CA LEU A 23 13.752 -0.844 -1.792 1.00 0.00 C ATOM 362 C LEU A 23 14.640 -0.273 -2.883 1.00 0.00 C ATOM 363 O LEU A 23 15.821 -0.599 -2.979 1.00 0.00 O ATOM 364 CB LEU A 23 12.778 -1.860 -2.410 1.00 0.00 C ATOM 365 CG LEU A 23 12.753 -3.149 -1.579 1.00 0.00 C ATOM 366 CD1 LEU A 23 14.159 -3.744 -1.518 1.00 0.00 C ATOM 367 CD2 LEU A 23 12.268 -2.849 -0.160 1.00 0.00 C ATOM 0 H LEU A 23 12.000 0.161 -1.227 1.00 0.00 H new ATOM 0 HA LEU A 23 14.367 -1.346 -1.045 1.00 0.00 H new ATOM 0 HB2 LEU A 23 11.777 -1.431 -2.458 1.00 0.00 H new ATOM 0 HB3 LEU A 23 13.078 -2.085 -3.433 1.00 0.00 H new ATOM 0 HG LEU A 23 12.072 -3.860 -2.047 1.00 0.00 H new ATOM 0 HD11 LEU A 23 14.141 -4.660 -0.927 1.00 0.00 H new ATOM 0 HD12 LEU A 23 14.503 -3.970 -2.527 1.00 0.00 H new ATOM 0 HD13 LEU A 23 14.838 -3.027 -1.055 1.00 0.00 H new ATOM 0 HD21 LEU A 23 12.254 -3.770 0.422 1.00 0.00 H new ATOM 0 HD22 LEU A 23 12.941 -2.133 0.311 1.00 0.00 H new ATOM 0 HD23 LEU A 23 11.263 -2.430 -0.200 1.00 0.00 H new ATOM 379 N LYS A 24 14.050 0.579 -3.706 1.00 0.00 N ATOM 380 CA LYS A 24 14.776 1.204 -4.806 1.00 0.00 C ATOM 381 C LYS A 24 15.963 1.998 -4.278 1.00 0.00 C ATOM 382 O LYS A 24 16.965 2.170 -4.971 1.00 0.00 O ATOM 383 CB LYS A 24 13.846 2.132 -5.598 1.00 0.00 C ATOM 384 CG LYS A 24 14.242 2.124 -7.078 1.00 0.00 C ATOM 385 CD LYS A 24 14.431 3.558 -7.572 1.00 0.00 C ATOM 386 CE LYS A 24 15.714 4.158 -6.970 1.00 0.00 C ATOM 387 NZ LYS A 24 16.843 3.187 -7.089 1.00 0.00 N ATOM 0 H LYS A 24 13.071 0.855 -3.635 1.00 0.00 H new ATOM 0 HA LYS A 24 15.142 0.417 -5.465 1.00 0.00 H new ATOM 0 HB2 LYS A 24 12.812 1.806 -5.487 1.00 0.00 H new ATOM 0 HB3 LYS A 24 13.905 3.146 -5.202 1.00 0.00 H new ATOM 0 HG2 LYS A 24 15.164 1.558 -7.214 1.00 0.00 H new ATOM 0 HG3 LYS A 24 13.472 1.625 -7.667 1.00 0.00 H new ATOM 0 HD2 LYS A 24 14.489 3.572 -8.660 1.00 0.00 H new ATOM 0 HD3 LYS A 24 13.570 4.164 -7.291 1.00 0.00 H new ATOM 0 HE2 LYS A 24 15.967 5.085 -7.484 1.00 0.00 H new ATOM 0 HE3 LYS A 24 15.550 4.409 -5.922 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 17.698 3.686 -7.409 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 17.024 2.750 -6.163 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 16.595 2.449 -7.778 1.00 0.00 H new ATOM 401 N LYS A 25 15.836 2.485 -3.053 1.00 0.00 N ATOM 402 CA LYS A 25 16.895 3.270 -2.418 1.00 0.00 C ATOM 403 C LYS A 25 17.209 4.530 -3.225 1.00 0.00 C ATOM 404 O LYS A 25 16.456 5.506 -3.174 1.00 0.00 O ATOM 405 CB LYS A 25 18.161 2.420 -2.245 1.00 0.00 C ATOM 406 CG LYS A 25 17.937 1.383 -1.134 1.00 0.00 C ATOM 407 CD LYS A 25 19.224 1.204 -0.318 1.00 0.00 C ATOM 408 CE LYS A 25 19.330 2.303 0.746 1.00 0.00 C ATOM 409 NZ LYS A 25 18.127 2.268 1.621 1.00 0.00 N ATOM 0 H LYS A 25 15.008 2.352 -2.473 1.00 0.00 H new ATOM 0 HA LYS A 25 16.540 3.578 -1.435 1.00 0.00 H new ATOM 0 HB2 LYS A 25 18.405 1.918 -3.181 1.00 0.00 H new ATOM 0 HB3 LYS A 25 19.009 3.058 -1.995 1.00 0.00 H new ATOM 0 HG2 LYS A 25 17.125 1.705 -0.482 1.00 0.00 H new ATOM 0 HG3 LYS A 25 17.637 0.430 -1.570 1.00 0.00 H new ATOM 0 HD2 LYS A 25 19.228 0.224 0.159 1.00 0.00 H new ATOM 0 HD3 LYS A 25 20.091 1.241 -0.978 1.00 0.00 H new ATOM 0 HE2 LYS A 25 20.231 2.160 1.343 1.00 0.00 H new ATOM 0 HE3 LYS A 25 19.416 3.279 0.268 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 18.391 2.551 2.586 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 17.410 2.924 1.252 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 17.738 1.304 1.638 1.00 0.00 H new ATOM 423 N ALA A 26 18.317 4.515 -3.963 1.00 0.00 N ATOM 424 CA ALA A 26 18.705 5.674 -4.764 1.00 0.00 C ATOM 425 C ALA A 26 18.583 5.366 -6.250 1.00 0.00 C ATOM 426 O ALA A 26 18.087 6.207 -6.969 1.00 0.00 O ATOM 427 CB ALA A 26 20.146 6.081 -4.453 1.00 0.00 C ATOM 428 OXT ALA A 26 18.978 4.288 -6.647 1.00 0.00 O ATOM 0 H ALA A 26 18.956 3.722 -4.023 1.00 0.00 H new ATOM 0 HA ALA A 26 18.034 6.495 -4.511 1.00 0.00 H new ATOM 0 HB1 ALA A 26 20.419 6.946 -5.058 1.00 0.00 H new ATOM 0 HB2 ALA A 26 20.232 6.336 -3.397 1.00 0.00 H new ATOM 0 HB3 ALA A 26 20.816 5.252 -4.682 1.00 0.00 H new TER 434 ALA A 26