USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 245 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 NoAdj-H: A 21 HIS HE2 : A 21 HIS NE2 : A 30 ZNZN :(H bumps) USER MOD NoAdj-H: A 25 HIS HE2 : A 25 HIS NE2 : A 30 ZNZN :(H bumps) USER MOD Set 1.1: A 13 SER OG : rot 180:sc= 0.0986 USER MOD Set 1.2: A 17 HIS : no HE2:sc= -4.03! X(o=-3.9!,f=-4.1) USER MOD Set 2.1: A 4 GLN :FLIP amide:sc= -0.3 F(o=-2,f=-0.93) USER MOD Set 2.2: A 9 GLN :FLIP amide:sc= -0.632 F(o=-1.7,f=-0.93) USER MOD Single : A 1 LYS N :NH3+ 143:sc=-0.00698 (180deg=-0.448) USER MOD Single : A 1 LYS NZ :NH3+ -158:sc= -0.0512 (180deg=-0.485) USER MOD Single : A 6 LYS NZ :NH3+ 161:sc= -0.0355 (180deg=-0.346) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 169:sc= -0.165 (180deg=-0.457) USER MOD Single : A 15 SER OG : rot 180:sc= -0.0424 USER MOD Single : A 19 LYS NZ :NH3+ -131:sc= -0.0496 (180deg=-0.462) USER MOD Single : A 20 THR OG1 : rot 86:sc= 0.354 USER MOD Single : A 22 THR OG1 : rot -14:sc= 0.696 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ -140:sc= -1.83 (180deg=-4.64!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -6.555 11.934 -4.306 1.00 0.00 N ATOM 2 CA LYS A 1 -7.600 10.881 -4.161 1.00 0.00 C ATOM 3 C LYS A 1 -7.095 9.720 -3.273 1.00 0.00 C ATOM 4 O LYS A 1 -5.912 9.631 -3.008 1.00 0.00 O ATOM 5 CB LYS A 1 -7.982 10.327 -5.560 1.00 0.00 C ATOM 6 CG LYS A 1 -6.722 9.792 -6.294 1.00 0.00 C ATOM 7 CD LYS A 1 -7.138 9.204 -7.659 1.00 0.00 C ATOM 8 CE LYS A 1 -5.882 8.808 -8.461 1.00 0.00 C ATOM 9 NZ LYS A 1 -5.085 10.025 -8.794 1.00 0.00 N ATOM 0 H1 LYS A 1 -6.585 12.323 -5.270 1.00 0.00 H new ATOM 0 H2 LYS A 1 -6.732 12.695 -3.620 1.00 0.00 H new ATOM 0 H3 LYS A 1 -5.618 11.520 -4.129 1.00 0.00 H new ATOM 0 HA LYS A 1 -8.473 11.329 -3.687 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -8.715 9.528 -5.454 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -8.450 11.112 -6.154 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -6.001 10.597 -6.436 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -6.232 9.028 -5.690 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -7.776 8.333 -7.511 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -7.722 9.935 -8.218 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -5.275 8.113 -7.882 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -6.172 8.292 -9.376 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -4.476 9.828 -9.614 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -5.728 10.810 -9.021 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -4.494 10.287 -7.979 1.00 0.00 H new ATOM 25 N PRO A 2 -7.992 8.859 -2.836 1.00 0.00 N ATOM 26 CA PRO A 2 -7.633 7.558 -2.202 1.00 0.00 C ATOM 27 C PRO A 2 -7.026 6.590 -3.222 1.00 0.00 C ATOM 28 O PRO A 2 -7.336 6.625 -4.398 1.00 0.00 O ATOM 29 CB PRO A 2 -8.954 7.037 -1.614 1.00 0.00 C ATOM 30 CG PRO A 2 -9.864 8.296 -1.576 1.00 0.00 C ATOM 31 CD PRO A 2 -9.472 9.037 -2.860 1.00 0.00 C ATOM 0 HA PRO A 2 -6.868 7.665 -1.432 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -9.385 6.250 -2.233 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -8.811 6.617 -0.619 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -10.921 8.031 -1.569 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -9.681 8.901 -0.688 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -9.928 8.598 -3.747 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -9.764 10.087 -2.838 1.00 0.00 H new ATOM 39 N PHE A 3 -6.169 5.760 -2.698 1.00 0.00 N ATOM 40 CA PHE A 3 -5.460 4.722 -3.503 1.00 0.00 C ATOM 41 C PHE A 3 -5.811 3.398 -2.843 1.00 0.00 C ATOM 42 O PHE A 3 -6.081 3.380 -1.661 1.00 0.00 O ATOM 43 CB PHE A 3 -3.957 4.960 -3.427 1.00 0.00 C ATOM 44 CG PHE A 3 -3.598 6.233 -4.194 1.00 0.00 C ATOM 45 CD1 PHE A 3 -3.316 6.178 -5.545 1.00 0.00 C ATOM 46 CD2 PHE A 3 -3.558 7.449 -3.540 1.00 0.00 C ATOM 47 CE1 PHE A 3 -2.997 7.325 -6.237 1.00 0.00 C ATOM 48 CE2 PHE A 3 -3.239 8.598 -4.231 1.00 0.00 C ATOM 49 CZ PHE A 3 -2.959 8.537 -5.579 1.00 0.00 C ATOM 0 H PHE A 3 -5.921 5.758 -1.709 1.00 0.00 H new ATOM 0 HA PHE A 3 -5.748 4.742 -4.554 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -3.645 5.051 -2.386 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -3.422 4.108 -3.847 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -3.346 5.230 -6.062 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -3.777 7.500 -2.484 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -2.777 7.276 -7.293 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -3.208 9.547 -3.716 1.00 0.00 H new ATOM 0 HZ PHE A 3 -2.710 9.438 -6.120 1.00 0.00 H new ATOM 59 N GLN A 4 -5.805 2.332 -3.595 1.00 0.00 N ATOM 60 CA GLN A 4 -6.141 1.009 -2.990 1.00 0.00 C ATOM 61 C GLN A 4 -5.247 -0.098 -3.536 1.00 0.00 C ATOM 62 O GLN A 4 -4.731 -0.014 -4.633 1.00 0.00 O ATOM 63 CB GLN A 4 -7.634 0.702 -3.288 1.00 0.00 C ATOM 64 CG GLN A 4 -8.027 -0.712 -2.775 1.00 0.00 C ATOM 65 CD GLN A 4 -9.510 -0.993 -3.035 1.00 0.00 C ATOM 66 OE1 GLN A 4 -10.225 -1.511 -2.074 1.00 0.00 O flip ATOM 67 NE2 GLN A 4 -10.029 -0.754 -4.107 1.00 0.00 N flip ATOM 0 H GLN A 4 -5.585 2.317 -4.591 1.00 0.00 H new ATOM 0 HA GLN A 4 -5.972 1.052 -1.914 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -8.265 1.453 -2.813 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -7.815 0.766 -4.361 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -7.417 -1.466 -3.272 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -7.820 -0.787 -1.707 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -9.476 -0.349 -4.862 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -11.018 -0.958 -4.252 1.00 0.00 H new ATOM 76 N CYS A 5 -5.110 -1.106 -2.715 1.00 0.00 N ATOM 77 CA CYS A 5 -4.287 -2.289 -3.072 1.00 0.00 C ATOM 78 C CYS A 5 -5.334 -3.285 -3.551 1.00 0.00 C ATOM 79 O CYS A 5 -6.189 -3.698 -2.790 1.00 0.00 O ATOM 80 CB CYS A 5 -3.575 -2.827 -1.846 1.00 0.00 C ATOM 81 SG CYS A 5 -2.645 -4.346 -2.144 1.00 0.00 S ATOM 0 H CYS A 5 -5.545 -1.156 -1.794 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.512 -2.076 -3.809 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.894 -2.064 -1.470 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.311 -3.011 -1.063 1.00 0.00 H new ATOM 86 N LYS A 6 -5.223 -3.644 -4.804 1.00 0.00 N ATOM 87 CA LYS A 6 -6.191 -4.607 -5.406 1.00 0.00 C ATOM 88 C LYS A 6 -5.612 -6.022 -5.254 1.00 0.00 C ATOM 89 O LYS A 6 -5.741 -6.866 -6.119 1.00 0.00 O ATOM 90 CB LYS A 6 -6.364 -4.177 -6.879 1.00 0.00 C ATOM 91 CG LYS A 6 -7.643 -4.765 -7.507 1.00 0.00 C ATOM 92 CD LYS A 6 -7.726 -4.255 -8.968 1.00 0.00 C ATOM 93 CE LYS A 6 -9.062 -4.664 -9.610 1.00 0.00 C ATOM 94 NZ LYS A 6 -10.195 -3.972 -8.930 1.00 0.00 N ATOM 0 H LYS A 6 -4.499 -3.309 -5.439 1.00 0.00 H new ATOM 0 HA LYS A 6 -7.168 -4.610 -4.923 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -6.399 -3.089 -6.937 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.496 -4.499 -7.455 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -7.615 -5.854 -7.483 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -8.523 -4.456 -6.943 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -7.625 -3.170 -8.986 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -6.898 -4.662 -9.548 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -9.056 -4.412 -10.670 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -9.192 -5.744 -9.540 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -11.033 -3.990 -9.546 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -10.412 -4.457 -8.036 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -9.931 -2.986 -8.733 1.00 0.00 H new ATOM 108 N THR A 7 -4.984 -6.207 -4.118 1.00 0.00 N ATOM 109 CA THR A 7 -4.350 -7.505 -3.760 1.00 0.00 C ATOM 110 C THR A 7 -4.959 -7.958 -2.433 1.00 0.00 C ATOM 111 O THR A 7 -5.291 -9.118 -2.287 1.00 0.00 O ATOM 112 CB THR A 7 -2.828 -7.324 -3.599 1.00 0.00 C ATOM 113 OG1 THR A 7 -2.395 -6.762 -4.831 1.00 0.00 O ATOM 114 CG2 THR A 7 -2.119 -8.692 -3.505 1.00 0.00 C ATOM 0 H THR A 7 -4.884 -5.485 -3.405 1.00 0.00 H new ATOM 0 HA THR A 7 -4.524 -8.245 -4.541 1.00 0.00 H new ATOM 0 HB THR A 7 -2.610 -6.731 -2.711 1.00 0.00 H new ATOM 0 HG1 THR A 7 -1.426 -6.616 -4.801 1.00 0.00 H new ATOM 0 HG21 THR A 7 -1.046 -8.539 -3.392 1.00 0.00 H new ATOM 0 HG22 THR A 7 -2.500 -9.241 -2.644 1.00 0.00 H new ATOM 0 HG23 THR A 7 -2.310 -9.264 -4.413 1.00 0.00 H new ATOM 122 N CYS A 8 -5.089 -7.034 -1.504 1.00 0.00 N ATOM 123 CA CYS A 8 -5.678 -7.393 -0.167 1.00 0.00 C ATOM 124 C CYS A 8 -6.963 -6.611 0.093 1.00 0.00 C ATOM 125 O CYS A 8 -7.883 -7.145 0.678 1.00 0.00 O ATOM 126 CB CYS A 8 -4.645 -7.095 0.939 1.00 0.00 C ATOM 127 SG CYS A 8 -4.080 -5.390 1.138 1.00 0.00 S ATOM 0 H CYS A 8 -4.816 -6.057 -1.611 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.925 -8.455 -0.166 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -5.071 -7.418 1.889 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.769 -7.717 0.754 1.00 0.00 H new ATOM 132 N GLN A 9 -6.940 -5.380 -0.356 1.00 0.00 N ATOM 133 CA GLN A 9 -8.040 -4.359 -0.259 1.00 0.00 C ATOM 134 C GLN A 9 -7.746 -3.417 0.909 1.00 0.00 C ATOM 135 O GLN A 9 -8.535 -3.238 1.818 1.00 0.00 O ATOM 136 CB GLN A 9 -9.467 -5.018 -0.045 1.00 0.00 C ATOM 137 CG GLN A 9 -9.839 -5.937 -1.242 1.00 0.00 C ATOM 138 CD GLN A 9 -9.755 -5.169 -2.568 1.00 0.00 C ATOM 139 OE1 GLN A 9 -8.888 -5.554 -3.462 1.00 0.00 O flip ATOM 140 NE2 GLN A 9 -10.470 -4.217 -2.805 1.00 0.00 N flip ATOM 0 H GLN A 9 -6.119 -5.008 -0.833 1.00 0.00 H new ATOM 0 HA GLN A 9 -8.067 -3.817 -1.204 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -9.470 -5.598 0.878 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -10.219 -4.237 0.067 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -9.166 -6.794 -1.270 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -10.848 -6.327 -1.106 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -11.152 -3.907 -2.113 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -10.389 -3.727 -3.696 1.00 0.00 H new ATOM 149 N ARG A 10 -6.574 -2.840 0.824 1.00 0.00 N ATOM 150 CA ARG A 10 -6.090 -1.872 1.858 1.00 0.00 C ATOM 151 C ARG A 10 -6.138 -0.530 1.130 1.00 0.00 C ATOM 152 O ARG A 10 -6.102 -0.519 -0.082 1.00 0.00 O ATOM 153 CB ARG A 10 -4.645 -2.243 2.272 1.00 0.00 C ATOM 154 CG ARG A 10 -4.155 -1.272 3.374 1.00 0.00 C ATOM 155 CD ARG A 10 -2.799 -1.769 3.946 1.00 0.00 C ATOM 156 NE ARG A 10 -2.226 -0.805 4.946 1.00 0.00 N ATOM 157 CZ ARG A 10 -2.889 0.242 5.363 1.00 0.00 C ATOM 158 NH1 ARG A 10 -3.858 0.061 6.218 1.00 0.00 N ATOM 159 NH2 ARG A 10 -2.568 1.423 4.917 1.00 0.00 N ATOM 0 H ARG A 10 -5.916 -3.003 0.062 1.00 0.00 H new ATOM 0 HA ARG A 10 -6.679 -1.864 2.775 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -4.613 -3.270 2.637 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.984 -2.191 1.407 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -4.041 -0.269 2.964 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -4.895 -1.208 4.171 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -2.939 -2.742 4.418 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.090 -1.910 3.130 1.00 0.00 H new ATOM 0 HE ARG A 10 -1.289 -0.973 5.312 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -4.081 -0.879 6.544 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -4.392 0.860 6.560 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -1.805 1.525 4.248 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -3.080 2.245 5.237 1.00 0.00 H new ATOM 173 N LYS A 11 -6.212 0.553 1.858 1.00 0.00 N ATOM 174 CA LYS A 11 -6.272 1.897 1.201 1.00 0.00 C ATOM 175 C LYS A 11 -5.091 2.769 1.637 1.00 0.00 C ATOM 176 O LYS A 11 -4.490 2.532 2.668 1.00 0.00 O ATOM 177 CB LYS A 11 -7.667 2.476 1.591 1.00 0.00 C ATOM 178 CG LYS A 11 -7.901 3.969 1.224 1.00 0.00 C ATOM 179 CD LYS A 11 -7.391 4.891 2.368 1.00 0.00 C ATOM 180 CE LYS A 11 -7.773 6.355 2.087 1.00 0.00 C ATOM 181 NZ LYS A 11 -9.257 6.515 2.079 1.00 0.00 N ATOM 0 H LYS A 11 -6.234 0.568 2.878 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.179 1.849 0.116 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -8.438 1.876 1.107 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.801 2.359 2.666 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.382 4.208 0.296 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.962 4.146 1.050 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -7.819 4.573 3.319 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.309 4.802 2.460 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.335 7.003 2.846 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -7.362 6.666 1.126 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -9.497 7.527 2.075 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -9.650 6.063 1.229 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -9.659 6.067 2.927 1.00 0.00 H new ATOM 195 N PHE A 12 -4.799 3.755 0.822 1.00 0.00 N ATOM 196 CA PHE A 12 -3.673 4.694 1.098 1.00 0.00 C ATOM 197 C PHE A 12 -4.071 6.129 0.776 1.00 0.00 C ATOM 198 O PHE A 12 -5.110 6.382 0.198 1.00 0.00 O ATOM 199 CB PHE A 12 -2.468 4.242 0.243 1.00 0.00 C ATOM 200 CG PHE A 12 -2.066 2.842 0.717 1.00 0.00 C ATOM 201 CD1 PHE A 12 -1.175 2.700 1.762 1.00 0.00 C ATOM 202 CD2 PHE A 12 -2.608 1.713 0.125 1.00 0.00 C ATOM 203 CE1 PHE A 12 -0.830 1.449 2.211 1.00 0.00 C ATOM 204 CE2 PHE A 12 -2.263 0.460 0.576 1.00 0.00 C ATOM 205 CZ PHE A 12 -1.375 0.334 1.618 1.00 0.00 C ATOM 0 H PHE A 12 -5.307 3.949 -0.041 1.00 0.00 H new ATOM 0 HA PHE A 12 -3.410 4.672 2.156 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -2.732 4.228 -0.814 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.636 4.938 0.354 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -0.748 3.576 2.228 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.304 1.817 -0.694 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.132 1.341 3.028 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -2.687 -0.419 0.114 1.00 0.00 H new ATOM 0 HZ PHE A 12 -1.103 -0.649 1.974 1.00 0.00 H new ATOM 215 N SER A 13 -3.186 7.005 1.164 1.00 0.00 N ATOM 216 CA SER A 13 -3.350 8.473 0.961 1.00 0.00 C ATOM 217 C SER A 13 -2.591 8.870 -0.309 1.00 0.00 C ATOM 218 O SER A 13 -3.028 9.725 -1.055 1.00 0.00 O ATOM 219 CB SER A 13 -2.777 9.195 2.191 1.00 0.00 C ATOM 220 OG SER A 13 -1.446 8.710 2.326 1.00 0.00 O ATOM 0 H SER A 13 -2.317 6.751 1.634 1.00 0.00 H new ATOM 0 HA SER A 13 -4.399 8.747 0.846 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.789 10.276 2.053 1.00 0.00 H new ATOM 0 HB3 SER A 13 -3.366 8.980 3.083 1.00 0.00 H new ATOM 0 HG SER A 13 -1.019 9.136 3.099 1.00 0.00 H new ATOM 226 N ARG A 14 -1.470 8.221 -0.495 1.00 0.00 N ATOM 227 CA ARG A 14 -0.596 8.474 -1.679 1.00 0.00 C ATOM 228 C ARG A 14 -0.502 7.230 -2.566 1.00 0.00 C ATOM 229 O ARG A 14 -1.016 6.175 -2.250 1.00 0.00 O ATOM 230 CB ARG A 14 0.799 8.862 -1.182 1.00 0.00 C ATOM 231 CG ARG A 14 0.743 10.217 -0.463 1.00 0.00 C ATOM 232 CD ARG A 14 2.085 10.472 0.233 1.00 0.00 C ATOM 233 NE ARG A 14 2.064 11.865 0.775 1.00 0.00 N ATOM 234 CZ ARG A 14 2.079 12.117 2.062 1.00 0.00 C ATOM 235 NH1 ARG A 14 2.579 11.262 2.916 1.00 0.00 N ATOM 236 NH2 ARG A 14 1.576 13.252 2.459 1.00 0.00 N ATOM 0 H ARG A 14 -1.116 7.508 0.142 1.00 0.00 H new ATOM 0 HA ARG A 14 -1.025 9.280 -2.274 1.00 0.00 H new ATOM 0 HB2 ARG A 14 1.178 8.097 -0.504 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.491 8.915 -2.022 1.00 0.00 H new ATOM 0 HG2 ARG A 14 0.533 11.013 -1.177 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -0.066 10.222 0.267 1.00 0.00 H new ATOM 0 HD2 ARG A 14 2.241 9.752 1.037 1.00 0.00 H new ATOM 0 HD3 ARG A 14 2.909 10.348 -0.470 1.00 0.00 H new ATOM 0 HE ARG A 14 2.037 12.647 0.121 1.00 0.00 H new ATOM 0 HH11 ARG A 14 2.968 10.379 2.585 1.00 0.00 H new ATOM 0 HH12 ARG A 14 2.580 11.478 3.913 1.00 0.00 H new ATOM 0 HH21 ARG A 14 1.190 13.905 1.777 1.00 0.00 H new ATOM 0 HH22 ARG A 14 1.568 13.487 3.452 1.00 0.00 H new ATOM 250 N SER A 15 0.184 7.422 -3.660 1.00 0.00 N ATOM 251 CA SER A 15 0.397 6.338 -4.662 1.00 0.00 C ATOM 252 C SER A 15 1.754 5.705 -4.338 1.00 0.00 C ATOM 253 O SER A 15 1.940 4.517 -4.498 1.00 0.00 O ATOM 254 CB SER A 15 0.386 6.967 -6.067 1.00 0.00 C ATOM 255 OG SER A 15 1.486 7.868 -6.100 1.00 0.00 O ATOM 0 H SER A 15 0.618 8.311 -3.907 1.00 0.00 H new ATOM 0 HA SER A 15 -0.381 5.575 -4.631 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.484 6.203 -6.838 1.00 0.00 H new ATOM 0 HB3 SER A 15 -0.552 7.489 -6.254 1.00 0.00 H new ATOM 0 HG SER A 15 1.529 8.299 -6.979 1.00 0.00 H new ATOM 261 N ASP A 16 2.664 6.530 -3.878 1.00 0.00 N ATOM 262 CA ASP A 16 4.030 6.049 -3.515 1.00 0.00 C ATOM 263 C ASP A 16 3.806 5.101 -2.338 1.00 0.00 C ATOM 264 O ASP A 16 4.446 4.073 -2.229 1.00 0.00 O ATOM 265 CB ASP A 16 4.908 7.283 -3.139 1.00 0.00 C ATOM 266 CG ASP A 16 4.133 8.292 -2.266 1.00 0.00 C ATOM 267 OD1 ASP A 16 3.917 7.984 -1.107 1.00 0.00 O ATOM 268 OD2 ASP A 16 3.797 9.325 -2.819 1.00 0.00 O ATOM 0 H ASP A 16 2.514 7.529 -3.738 1.00 0.00 H new ATOM 0 HA ASP A 16 4.553 5.533 -4.320 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.797 6.948 -2.605 1.00 0.00 H new ATOM 0 HB3 ASP A 16 5.250 7.777 -4.049 1.00 0.00 H new ATOM 273 N HIS A 17 2.877 5.493 -1.497 1.00 0.00 N ATOM 274 CA HIS A 17 2.533 4.675 -0.305 1.00 0.00 C ATOM 275 C HIS A 17 2.059 3.314 -0.827 1.00 0.00 C ATOM 276 O HIS A 17 2.626 2.292 -0.495 1.00 0.00 O ATOM 277 CB HIS A 17 1.409 5.381 0.497 1.00 0.00 C ATOM 278 CG HIS A 17 1.972 6.515 1.372 1.00 0.00 C ATOM 279 ND1 HIS A 17 1.257 7.300 2.109 1.00 0.00 N ATOM 280 CD2 HIS A 17 3.273 6.947 1.593 1.00 0.00 C ATOM 281 CE1 HIS A 17 2.022 8.136 2.731 1.00 0.00 C ATOM 282 NE2 HIS A 17 3.286 7.955 2.440 1.00 0.00 N ATOM 0 H HIS A 17 2.341 6.355 -1.593 1.00 0.00 H new ATOM 0 HA HIS A 17 3.387 4.550 0.361 1.00 0.00 H new ATOM 0 HB2 HIS A 17 0.667 5.785 -0.192 1.00 0.00 H new ATOM 0 HB3 HIS A 17 0.897 4.653 1.127 1.00 0.00 H new ATOM 0 HD1 HIS A 17 0.241 7.265 2.188 1.00 0.00 H new ATOM 0 HD2 HIS A 17 4.151 6.517 1.134 1.00 0.00 H new ATOM 0 HE1 HIS A 17 1.661 8.894 3.410 1.00 0.00 H new ATOM 290 N LEU A 18 1.026 3.352 -1.636 1.00 0.00 N ATOM 291 CA LEU A 18 0.459 2.100 -2.230 1.00 0.00 C ATOM 292 C LEU A 18 1.604 1.199 -2.738 1.00 0.00 C ATOM 293 O LEU A 18 1.698 0.056 -2.349 1.00 0.00 O ATOM 294 CB LEU A 18 -0.489 2.493 -3.386 1.00 0.00 C ATOM 295 CG LEU A 18 -1.150 1.231 -4.008 1.00 0.00 C ATOM 296 CD1 LEU A 18 -2.126 0.585 -3.012 1.00 0.00 C ATOM 297 CD2 LEU A 18 -1.917 1.634 -5.284 1.00 0.00 C ATOM 0 H LEU A 18 0.546 4.209 -1.913 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.101 1.541 -1.480 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.260 3.169 -3.017 1.00 0.00 H new ATOM 0 HB3 LEU A 18 0.068 3.033 -4.152 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.369 0.510 -4.252 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -2.578 -0.297 -3.466 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.586 0.293 -2.111 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.906 1.300 -2.752 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.382 0.751 -5.723 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -2.688 2.362 -5.031 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.224 2.074 -6.001 1.00 0.00 H new ATOM 309 N LYS A 19 2.446 1.728 -3.596 1.00 0.00 N ATOM 310 CA LYS A 19 3.594 0.928 -4.139 1.00 0.00 C ATOM 311 C LYS A 19 4.399 0.270 -3.005 1.00 0.00 C ATOM 312 O LYS A 19 4.534 -0.938 -2.971 1.00 0.00 O ATOM 313 CB LYS A 19 4.505 1.867 -4.971 1.00 0.00 C ATOM 314 CG LYS A 19 5.718 1.081 -5.530 1.00 0.00 C ATOM 315 CD LYS A 19 6.619 2.039 -6.342 1.00 0.00 C ATOM 316 CE LYS A 19 7.883 1.294 -6.819 1.00 0.00 C ATOM 317 NZ LYS A 19 8.690 0.835 -5.651 1.00 0.00 N ATOM 0 H LYS A 19 2.387 2.684 -3.946 1.00 0.00 H new ATOM 0 HA LYS A 19 3.205 0.129 -4.771 1.00 0.00 H new ATOM 0 HB2 LYS A 19 3.936 2.304 -5.792 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.853 2.692 -4.350 1.00 0.00 H new ATOM 0 HG2 LYS A 19 6.285 0.636 -4.713 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.375 0.263 -6.163 1.00 0.00 H new ATOM 0 HD2 LYS A 19 6.071 2.428 -7.200 1.00 0.00 H new ATOM 0 HD3 LYS A 19 6.901 2.895 -5.728 1.00 0.00 H new ATOM 0 HE2 LYS A 19 7.599 0.438 -7.431 1.00 0.00 H new ATOM 0 HE3 LYS A 19 8.484 1.951 -7.448 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 9.684 1.109 -5.787 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 8.325 1.275 -4.782 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 8.624 -0.200 -5.569 1.00 0.00 H new ATOM 331 N THR A 20 4.922 1.070 -2.109 1.00 0.00 N ATOM 332 CA THR A 20 5.719 0.513 -0.965 1.00 0.00 C ATOM 333 C THR A 20 5.010 -0.714 -0.374 1.00 0.00 C ATOM 334 O THR A 20 5.610 -1.743 -0.123 1.00 0.00 O ATOM 335 CB THR A 20 5.877 1.592 0.124 1.00 0.00 C ATOM 336 OG1 THR A 20 6.504 2.682 -0.542 1.00 0.00 O ATOM 337 CG2 THR A 20 6.882 1.140 1.207 1.00 0.00 C ATOM 0 H THR A 20 4.833 2.086 -2.118 1.00 0.00 H new ATOM 0 HA THR A 20 6.702 0.213 -1.329 1.00 0.00 H new ATOM 0 HB THR A 20 4.914 1.813 0.585 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.822 3.240 -0.970 1.00 0.00 H new ATOM 0 HG21 THR A 20 6.976 1.919 1.964 1.00 0.00 H new ATOM 0 HG22 THR A 20 6.526 0.222 1.673 1.00 0.00 H new ATOM 0 HG23 THR A 20 7.855 0.960 0.749 1.00 0.00 H new ATOM 345 N HIS A 21 3.731 -0.527 -0.184 1.00 0.00 N ATOM 346 CA HIS A 21 2.863 -1.594 0.383 1.00 0.00 C ATOM 347 C HIS A 21 2.742 -2.847 -0.510 1.00 0.00 C ATOM 348 O HIS A 21 3.047 -3.921 -0.038 1.00 0.00 O ATOM 349 CB HIS A 21 1.467 -0.987 0.635 1.00 0.00 C ATOM 350 CG HIS A 21 0.512 -2.131 0.957 1.00 0.00 C ATOM 351 ND1 HIS A 21 0.341 -2.667 2.120 1.00 0.00 N ATOM 352 CD2 HIS A 21 -0.326 -2.831 0.115 1.00 0.00 C ATOM 353 CE1 HIS A 21 -0.526 -3.624 2.028 1.00 0.00 C ATOM 354 NE2 HIS A 21 -0.958 -3.755 0.802 1.00 0.00 N ATOM 0 H HIS A 21 3.243 0.341 -0.404 1.00 0.00 H new ATOM 0 HA HIS A 21 3.327 -1.940 1.307 1.00 0.00 H new ATOM 0 HB2 HIS A 21 1.503 -0.276 1.460 1.00 0.00 H new ATOM 0 HB3 HIS A 21 1.125 -0.439 -0.243 1.00 0.00 H new ATOM 0 HD1 HIS A 21 0.815 -2.381 2.977 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -0.444 -2.648 -0.943 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -0.850 -4.235 2.857 1.00 0.00 H new ATOM 362 N THR A 22 2.312 -2.694 -1.744 1.00 0.00 N ATOM 363 CA THR A 22 2.148 -3.826 -2.698 1.00 0.00 C ATOM 364 C THR A 22 3.349 -4.756 -2.629 1.00 0.00 C ATOM 365 O THR A 22 3.240 -5.947 -2.845 1.00 0.00 O ATOM 366 CB THR A 22 1.968 -3.247 -4.114 1.00 0.00 C ATOM 367 OG1 THR A 22 3.050 -2.366 -4.351 1.00 0.00 O ATOM 368 CG2 THR A 22 0.690 -2.399 -4.259 1.00 0.00 C ATOM 0 H THR A 22 2.059 -1.788 -2.138 1.00 0.00 H new ATOM 0 HA THR A 22 1.269 -4.415 -2.436 1.00 0.00 H new ATOM 0 HB THR A 22 1.913 -4.087 -4.807 1.00 0.00 H new ATOM 0 HG1 THR A 22 3.502 -2.168 -3.504 1.00 0.00 H new ATOM 0 HG21 THR A 22 0.619 -2.019 -5.278 1.00 0.00 H new ATOM 0 HG22 THR A 22 -0.182 -3.015 -4.040 1.00 0.00 H new ATOM 0 HG23 THR A 22 0.728 -1.562 -3.562 1.00 0.00 H new ATOM 376 N ARG A 23 4.473 -4.157 -2.319 1.00 0.00 N ATOM 377 CA ARG A 23 5.742 -4.924 -2.202 1.00 0.00 C ATOM 378 C ARG A 23 5.828 -5.670 -0.841 1.00 0.00 C ATOM 379 O ARG A 23 6.866 -5.751 -0.212 1.00 0.00 O ATOM 380 CB ARG A 23 6.899 -3.903 -2.382 1.00 0.00 C ATOM 381 CG ARG A 23 7.754 -4.227 -3.625 1.00 0.00 C ATOM 382 CD ARG A 23 6.906 -4.220 -4.917 1.00 0.00 C ATOM 383 NE ARG A 23 7.855 -4.381 -6.055 1.00 0.00 N ATOM 384 CZ ARG A 23 7.945 -5.518 -6.690 1.00 0.00 C ATOM 385 NH1 ARG A 23 6.901 -6.005 -7.302 1.00 0.00 N ATOM 386 NH2 ARG A 23 9.098 -6.128 -6.680 1.00 0.00 N ATOM 0 H ARG A 23 4.561 -3.157 -2.141 1.00 0.00 H new ATOM 0 HA ARG A 23 5.801 -5.700 -2.965 1.00 0.00 H new ATOM 0 HB2 ARG A 23 6.487 -2.898 -2.475 1.00 0.00 H new ATOM 0 HB3 ARG A 23 7.531 -3.908 -1.494 1.00 0.00 H new ATOM 0 HG2 ARG A 23 8.559 -3.498 -3.714 1.00 0.00 H new ATOM 0 HG3 ARG A 23 8.221 -5.204 -3.501 1.00 0.00 H new ATOM 0 HD2 ARG A 23 6.176 -5.029 -4.905 1.00 0.00 H new ATOM 0 HD3 ARG A 23 6.348 -3.288 -5.008 1.00 0.00 H new ATOM 0 HE ARG A 23 8.440 -3.595 -6.340 1.00 0.00 H new ATOM 0 HH11 ARG A 23 6.016 -5.498 -7.284 1.00 0.00 H new ATOM 0 HH12 ARG A 23 6.969 -6.893 -7.799 1.00 0.00 H new ATOM 0 HH21 ARG A 23 9.890 -5.714 -6.187 1.00 0.00 H new ATOM 0 HH22 ARG A 23 9.208 -7.019 -7.165 1.00 0.00 H new ATOM 400 N THR A 24 4.692 -6.192 -0.450 1.00 0.00 N ATOM 401 CA THR A 24 4.494 -6.970 0.811 1.00 0.00 C ATOM 402 C THR A 24 3.901 -8.315 0.351 1.00 0.00 C ATOM 403 O THR A 24 4.060 -9.335 0.994 1.00 0.00 O ATOM 404 CB THR A 24 3.508 -6.205 1.746 1.00 0.00 C ATOM 405 OG1 THR A 24 3.517 -6.949 2.959 1.00 0.00 O ATOM 406 CG2 THR A 24 2.029 -6.308 1.299 1.00 0.00 C ATOM 0 H THR A 24 3.836 -6.101 -0.997 1.00 0.00 H new ATOM 0 HA THR A 24 5.415 -7.113 1.376 1.00 0.00 H new ATOM 0 HB THR A 24 3.814 -5.160 1.781 1.00 0.00 H new ATOM 0 HG1 THR A 24 2.915 -6.526 3.607 1.00 0.00 H new ATOM 0 HG21 THR A 24 1.399 -5.753 1.994 1.00 0.00 H new ATOM 0 HG22 THR A 24 1.921 -5.889 0.298 1.00 0.00 H new ATOM 0 HG23 THR A 24 1.724 -7.354 1.289 1.00 0.00 H new ATOM 414 N HIS A 25 3.230 -8.239 -0.775 1.00 0.00 N ATOM 415 CA HIS A 25 2.569 -9.407 -1.419 1.00 0.00 C ATOM 416 C HIS A 25 3.584 -9.848 -2.480 1.00 0.00 C ATOM 417 O HIS A 25 3.903 -11.014 -2.604 1.00 0.00 O ATOM 418 CB HIS A 25 1.263 -8.975 -2.108 1.00 0.00 C ATOM 419 CG HIS A 25 0.305 -8.250 -1.155 1.00 0.00 C ATOM 420 ND1 HIS A 25 -0.132 -8.712 -0.027 1.00 0.00 N ATOM 421 CD2 HIS A 25 -0.301 -7.008 -1.274 1.00 0.00 C ATOM 422 CE1 HIS A 25 -0.936 -7.854 0.519 1.00 0.00 C ATOM 423 NE2 HIS A 25 -1.067 -6.786 -0.226 1.00 0.00 N ATOM 0 H HIS A 25 3.112 -7.368 -1.293 1.00 0.00 H new ATOM 0 HA HIS A 25 2.310 -10.190 -0.707 1.00 0.00 H new ATOM 0 HB2 HIS A 25 1.499 -8.321 -2.947 1.00 0.00 H new ATOM 0 HB3 HIS A 25 0.765 -9.854 -2.519 1.00 0.00 H new ATOM 0 HD1 HIS A 25 0.119 -9.616 0.372 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -0.165 -6.326 -2.101 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -1.433 -8.002 1.466 1.00 0.00 H new ATOM 431 N THR A 26 4.053 -8.864 -3.210 1.00 0.00 N ATOM 432 CA THR A 26 5.055 -9.085 -4.291 1.00 0.00 C ATOM 433 C THR A 26 6.350 -8.427 -3.781 1.00 0.00 C ATOM 434 O THR A 26 6.909 -7.528 -4.381 1.00 0.00 O ATOM 435 CB THR A 26 4.530 -8.416 -5.586 1.00 0.00 C ATOM 436 OG1 THR A 26 3.286 -9.062 -5.832 1.00 0.00 O ATOM 437 CG2 THR A 26 5.411 -8.780 -6.795 1.00 0.00 C ATOM 0 H THR A 26 3.772 -7.890 -3.094 1.00 0.00 H new ATOM 0 HA THR A 26 5.232 -10.136 -4.521 1.00 0.00 H new ATOM 0 HB THR A 26 4.494 -7.333 -5.468 1.00 0.00 H new ATOM 0 HG1 THR A 26 2.880 -8.692 -6.644 1.00 0.00 H new ATOM 0 HG21 THR A 26 5.019 -8.297 -7.690 1.00 0.00 H new ATOM 0 HG22 THR A 26 6.431 -8.441 -6.617 1.00 0.00 H new ATOM 0 HG23 THR A 26 5.407 -9.861 -6.936 1.00 0.00 H new ATOM 445 N GLY A 27 6.768 -8.938 -2.650 1.00 0.00 N ATOM 446 CA GLY A 27 8.004 -8.464 -1.957 1.00 0.00 C ATOM 447 C GLY A 27 9.032 -9.584 -2.085 1.00 0.00 C ATOM 448 O GLY A 27 9.317 -10.280 -1.132 1.00 0.00 O ATOM 0 H GLY A 27 6.284 -9.692 -2.162 1.00 0.00 H new ATOM 0 HA2 GLY A 27 8.374 -7.545 -2.411 1.00 0.00 H new ATOM 0 HA3 GLY A 27 7.800 -8.243 -0.909 1.00 0.00 H new ATOM 452 N GLU A 28 9.521 -9.674 -3.296 1.00 0.00 N ATOM 453 CA GLU A 28 10.539 -10.640 -3.809 1.00 0.00 C ATOM 454 C GLU A 28 11.123 -11.654 -2.812 1.00 0.00 C ATOM 455 O GLU A 28 11.567 -11.303 -1.736 1.00 0.00 O ATOM 456 CB GLU A 28 11.662 -9.796 -4.437 1.00 0.00 C ATOM 457 CG GLU A 28 11.085 -8.614 -5.269 1.00 0.00 C ATOM 458 CD GLU A 28 10.070 -9.133 -6.311 1.00 0.00 C ATOM 459 OE1 GLU A 28 10.528 -9.753 -7.258 1.00 0.00 O ATOM 460 OE2 GLU A 28 8.894 -8.886 -6.096 1.00 0.00 O ATOM 0 H GLU A 28 9.212 -9.036 -4.030 1.00 0.00 H new ATOM 0 HA GLU A 28 10.020 -11.288 -4.516 1.00 0.00 H new ATOM 0 HB2 GLU A 28 12.310 -9.408 -3.652 1.00 0.00 H new ATOM 0 HB3 GLU A 28 12.279 -10.427 -5.077 1.00 0.00 H new ATOM 0 HG2 GLU A 28 10.601 -7.897 -4.606 1.00 0.00 H new ATOM 0 HG3 GLU A 28 11.895 -8.086 -5.773 1.00 0.00 H new ATOM 467 N LYS A 29 11.111 -12.894 -3.233 1.00 0.00 N ATOM 468 CA LYS A 29 11.633 -14.016 -2.390 1.00 0.00 C ATOM 469 C LYS A 29 12.894 -14.597 -3.043 1.00 0.00 C ATOM 470 O LYS A 29 13.963 -14.652 -2.467 1.00 0.00 O ATOM 471 CB LYS A 29 10.544 -15.121 -2.273 1.00 0.00 C ATOM 472 CG LYS A 29 9.098 -14.538 -2.307 1.00 0.00 C ATOM 473 CD LYS A 29 8.827 -13.546 -1.145 1.00 0.00 C ATOM 474 CE LYS A 29 7.452 -12.875 -1.363 1.00 0.00 C ATOM 475 NZ LYS A 29 7.436 -12.109 -2.646 1.00 0.00 N ATOM 0 H LYS A 29 10.754 -13.182 -4.144 1.00 0.00 H new ATOM 0 HA LYS A 29 11.880 -13.646 -1.395 1.00 0.00 H new ATOM 0 HB2 LYS A 29 10.665 -15.834 -3.089 1.00 0.00 H new ATOM 0 HB3 LYS A 29 10.689 -15.673 -1.344 1.00 0.00 H new ATOM 0 HG2 LYS A 29 8.937 -14.030 -3.258 1.00 0.00 H new ATOM 0 HG3 LYS A 29 8.379 -15.356 -2.257 1.00 0.00 H new ATOM 0 HD2 LYS A 29 8.842 -14.072 -0.190 1.00 0.00 H new ATOM 0 HD3 LYS A 29 9.612 -12.791 -1.105 1.00 0.00 H new ATOM 0 HE2 LYS A 29 6.670 -13.634 -1.377 1.00 0.00 H new ATOM 0 HE3 LYS A 29 7.232 -12.206 -0.531 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 6.924 -11.214 -2.510 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 8.412 -11.907 -2.942 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 6.961 -12.672 -3.380 1.00 0.00 H new TER 489 LYS A 29 HETATM 490 ZN ZN A 30 -2.134 -5.107 -0.048 1.00 0.00 ZN