USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=15 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 19 LYS NZ :NH3+ -112:sc= 0.106 (180deg=-0.378) USER MOD Set 1.2: A 20 THR OG1 : rot 98:sc= 0.844 USER MOD Set 2.1: A 13 SER OG : rot 158:sc= 0.736 USER MOD Set 2.2: A 17 HIS : no HE2:sc= -3.85 K(o=-3.1,f=-8.7!) USER MOD Single : A 1 LYS N :NH3+ 139:sc= -0.0191 (180deg=-0.508) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 GLN :FLIP amide:sc= -1.58 F(o=-6.7!,f=-1.6) USER MOD Single : A 6 LYS NZ :NH3+ -93:sc= -0.349 (180deg=-0.512) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 GLN :FLIP amide:sc= -0.602 F(o=-1.6,f=-0.6) USER MOD Single : A 11 LYS NZ :NH3+ 156:sc= -0.16 (180deg=-0.714) USER MOD Single : A 15 SER OG : rot 180:sc= -0.177 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0407 USER MOD Single : A 24 THR OG1 : rot 7:sc= 0.423 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ -165:sc= -0.0115 (180deg=-0.312) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -6.047 12.678 -1.863 1.00 0.00 N ATOM 2 CA LYS A 1 -7.063 11.591 -1.991 1.00 0.00 C ATOM 3 C LYS A 1 -6.486 10.277 -1.415 1.00 0.00 C ATOM 4 O LYS A 1 -5.293 10.070 -1.511 1.00 0.00 O ATOM 5 CB LYS A 1 -7.426 11.392 -3.485 1.00 0.00 C ATOM 6 CG LYS A 1 -6.150 11.013 -4.305 1.00 0.00 C ATOM 7 CD LYS A 1 -6.456 10.860 -5.813 1.00 0.00 C ATOM 8 CE LYS A 1 -6.905 12.197 -6.429 1.00 0.00 C ATOM 9 NZ LYS A 1 -7.100 12.024 -7.896 1.00 0.00 N ATOM 0 H1 LYS A 1 -6.047 13.256 -2.727 1.00 0.00 H new ATOM 0 H2 LYS A 1 -6.281 13.277 -1.046 1.00 0.00 H new ATOM 0 H3 LYS A 1 -5.105 12.259 -1.727 1.00 0.00 H new ATOM 0 HA LYS A 1 -7.961 11.865 -1.437 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -8.176 10.608 -3.583 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -7.866 12.306 -3.885 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -5.388 11.780 -4.165 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -5.737 10.080 -3.922 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -5.569 10.498 -6.332 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -7.236 10.112 -5.954 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -7.833 12.531 -5.964 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -6.158 12.967 -6.238 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -7.404 12.926 -8.315 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -6.205 11.724 -8.332 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -7.828 11.301 -8.067 1.00 0.00 H new ATOM 25 N PRO A 2 -7.305 9.424 -0.840 1.00 0.00 N ATOM 26 CA PRO A 2 -6.912 8.017 -0.539 1.00 0.00 C ATOM 27 C PRO A 2 -6.679 7.177 -1.807 1.00 0.00 C ATOM 28 O PRO A 2 -7.056 7.555 -2.899 1.00 0.00 O ATOM 29 CB PRO A 2 -8.062 7.482 0.331 1.00 0.00 C ATOM 30 CG PRO A 2 -8.744 8.775 0.858 1.00 0.00 C ATOM 31 CD PRO A 2 -8.687 9.702 -0.366 1.00 0.00 C ATOM 0 HA PRO A 2 -5.952 7.962 -0.025 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -8.753 6.870 -0.248 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -7.693 6.861 1.147 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -9.769 8.591 1.181 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -8.212 9.196 1.711 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -9.441 9.453 -1.112 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -8.834 10.749 -0.102 1.00 0.00 H new ATOM 39 N PHE A 3 -6.047 6.053 -1.583 1.00 0.00 N ATOM 40 CA PHE A 3 -5.711 5.069 -2.664 1.00 0.00 C ATOM 41 C PHE A 3 -6.187 3.680 -2.236 1.00 0.00 C ATOM 42 O PHE A 3 -6.530 3.494 -1.087 1.00 0.00 O ATOM 43 CB PHE A 3 -4.194 5.097 -2.875 1.00 0.00 C ATOM 44 CG PHE A 3 -3.849 6.338 -3.704 1.00 0.00 C ATOM 45 CD1 PHE A 3 -3.714 7.573 -3.102 1.00 0.00 C ATOM 46 CD2 PHE A 3 -3.680 6.231 -5.071 1.00 0.00 C ATOM 47 CE1 PHE A 3 -3.413 8.688 -3.857 1.00 0.00 C ATOM 48 CE2 PHE A 3 -3.379 7.342 -5.825 1.00 0.00 C ATOM 49 CZ PHE A 3 -3.246 8.573 -5.219 1.00 0.00 C ATOM 0 H PHE A 3 -5.736 5.764 -0.656 1.00 0.00 H new ATOM 0 HA PHE A 3 -6.205 5.323 -3.602 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -3.677 5.125 -1.916 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -3.865 4.193 -3.388 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -3.845 7.667 -2.034 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -3.785 5.269 -5.551 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -3.308 9.651 -3.380 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -3.247 7.249 -6.893 1.00 0.00 H new ATOM 0 HZ PHE A 3 -3.011 9.445 -5.811 1.00 0.00 H new ATOM 59 N GLN A 4 -6.189 2.754 -3.164 1.00 0.00 N ATOM 60 CA GLN A 4 -6.639 1.355 -2.864 1.00 0.00 C ATOM 61 C GLN A 4 -5.664 0.306 -3.436 1.00 0.00 C ATOM 62 O GLN A 4 -5.037 0.547 -4.449 1.00 0.00 O ATOM 63 CB GLN A 4 -8.051 1.212 -3.483 1.00 0.00 C ATOM 64 CG GLN A 4 -8.747 -0.108 -3.141 1.00 0.00 C ATOM 65 CD GLN A 4 -8.946 -0.217 -1.632 1.00 0.00 C ATOM 66 OE1 GLN A 4 -8.461 -1.262 -1.032 1.00 0.00 O flip ATOM 67 NE2 GLN A 4 -9.537 0.629 -0.992 1.00 0.00 N flip ATOM 0 H GLN A 4 -5.895 2.908 -4.128 1.00 0.00 H new ATOM 0 HA GLN A 4 -6.661 1.178 -1.789 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -8.673 2.039 -3.140 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -7.973 1.300 -4.567 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -9.710 -0.163 -3.648 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -8.150 -0.947 -3.499 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -9.918 1.450 -1.462 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -9.652 0.519 0.015 1.00 0.00 H new ATOM 76 N CYS A 5 -5.564 -0.825 -2.774 1.00 0.00 N ATOM 77 CA CYS A 5 -4.659 -1.924 -3.245 1.00 0.00 C ATOM 78 C CYS A 5 -5.581 -2.898 -3.968 1.00 0.00 C ATOM 79 O CYS A 5 -6.689 -3.123 -3.521 1.00 0.00 O ATOM 80 CB CYS A 5 -3.994 -2.633 -2.055 1.00 0.00 C ATOM 81 SG CYS A 5 -2.913 -4.026 -2.462 1.00 0.00 S ATOM 0 H CYS A 5 -6.077 -1.035 -1.918 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.858 -1.544 -3.879 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.412 -1.898 -1.499 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.778 -2.990 -1.387 1.00 0.00 H new ATOM 86 N LYS A 6 -5.090 -3.441 -5.052 1.00 0.00 N ATOM 87 CA LYS A 6 -5.909 -4.409 -5.843 1.00 0.00 C ATOM 88 C LYS A 6 -5.386 -5.828 -5.599 1.00 0.00 C ATOM 89 O LYS A 6 -5.647 -6.741 -6.359 1.00 0.00 O ATOM 90 CB LYS A 6 -5.812 -4.010 -7.353 1.00 0.00 C ATOM 91 CG LYS A 6 -4.502 -4.471 -8.061 1.00 0.00 C ATOM 92 CD LYS A 6 -3.228 -3.956 -7.358 1.00 0.00 C ATOM 93 CE LYS A 6 -2.006 -4.454 -8.144 1.00 0.00 C ATOM 94 NZ LYS A 6 -0.753 -4.054 -7.447 1.00 0.00 N ATOM 0 H LYS A 6 -4.158 -3.256 -5.424 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.955 -4.383 -5.539 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -6.665 -4.434 -7.883 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.892 -2.926 -7.435 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -4.477 -5.560 -8.095 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -4.509 -4.120 -9.093 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.233 -2.867 -7.314 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -3.190 -4.316 -6.330 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -2.045 -5.539 -8.244 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -2.019 -4.040 -9.152 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -0.418 -3.146 -7.828 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -0.939 -3.954 -6.429 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -0.025 -4.782 -7.596 1.00 0.00 H new ATOM 108 N THR A 7 -4.664 -5.952 -4.515 1.00 0.00 N ATOM 109 CA THR A 7 -4.070 -7.253 -4.108 1.00 0.00 C ATOM 110 C THR A 7 -4.722 -7.686 -2.793 1.00 0.00 C ATOM 111 O THR A 7 -5.049 -8.847 -2.645 1.00 0.00 O ATOM 112 CB THR A 7 -2.549 -7.068 -3.939 1.00 0.00 C ATOM 113 OG1 THR A 7 -2.114 -6.519 -5.177 1.00 0.00 O ATOM 114 CG2 THR A 7 -1.836 -8.433 -3.843 1.00 0.00 C ATOM 0 H THR A 7 -4.458 -5.181 -3.880 1.00 0.00 H new ATOM 0 HA THR A 7 -4.244 -8.023 -4.860 1.00 0.00 H new ATOM 0 HB THR A 7 -2.338 -6.470 -3.052 1.00 0.00 H new ATOM 0 HG1 THR A 7 -1.146 -6.370 -5.146 1.00 0.00 H new ATOM 0 HG21 THR A 7 -0.764 -8.276 -3.724 1.00 0.00 H new ATOM 0 HG22 THR A 7 -2.219 -8.984 -2.984 1.00 0.00 H new ATOM 0 HG23 THR A 7 -2.020 -9.005 -4.753 1.00 0.00 H new ATOM 122 N CYS A 8 -4.891 -6.755 -1.878 1.00 0.00 N ATOM 123 CA CYS A 8 -5.523 -7.114 -0.562 1.00 0.00 C ATOM 124 C CYS A 8 -6.651 -6.151 -0.175 1.00 0.00 C ATOM 125 O CYS A 8 -7.138 -6.195 0.939 1.00 0.00 O ATOM 126 CB CYS A 8 -4.458 -7.088 0.517 1.00 0.00 C ATOM 127 SG CYS A 8 -3.781 -5.465 0.936 1.00 0.00 S ATOM 0 H CYS A 8 -4.623 -5.776 -1.982 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.958 -8.108 -0.662 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.877 -7.528 1.422 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.636 -7.731 0.202 1.00 0.00 H new ATOM 132 N GLN A 9 -7.031 -5.318 -1.109 1.00 0.00 N ATOM 133 CA GLN A 9 -8.118 -4.313 -0.885 1.00 0.00 C ATOM 134 C GLN A 9 -7.918 -3.561 0.449 1.00 0.00 C ATOM 135 O GLN A 9 -8.742 -3.577 1.343 1.00 0.00 O ATOM 136 CB GLN A 9 -9.496 -5.021 -0.881 1.00 0.00 C ATOM 137 CG GLN A 9 -9.751 -5.787 -2.194 1.00 0.00 C ATOM 138 CD GLN A 9 -9.676 -4.849 -3.405 1.00 0.00 C ATOM 139 OE1 GLN A 9 -8.836 -5.135 -4.360 1.00 0.00 O flip ATOM 140 NE2 GLN A 9 -10.374 -3.858 -3.494 1.00 0.00 N flip ATOM 0 H GLN A 9 -6.623 -5.291 -2.043 1.00 0.00 H new ATOM 0 HA GLN A 9 -8.080 -3.587 -1.697 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -9.546 -5.714 -0.041 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -10.284 -4.282 -0.733 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -9.016 -6.584 -2.302 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -10.732 -6.261 -2.157 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -11.033 -3.630 -2.750 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -10.301 -3.255 -4.313 1.00 0.00 H new ATOM 149 N ARG A 10 -6.782 -2.922 0.504 1.00 0.00 N ATOM 150 CA ARG A 10 -6.355 -2.114 1.690 1.00 0.00 C ATOM 151 C ARG A 10 -6.250 -0.683 1.144 1.00 0.00 C ATOM 152 O ARG A 10 -6.085 -0.541 -0.050 1.00 0.00 O ATOM 153 CB ARG A 10 -5.000 -2.656 2.151 1.00 0.00 C ATOM 154 CG ARG A 10 -4.634 -2.172 3.566 1.00 0.00 C ATOM 155 CD ARG A 10 -3.216 -2.696 3.870 1.00 0.00 C ATOM 156 NE ARG A 10 -2.935 -2.579 5.330 1.00 0.00 N ATOM 157 CZ ARG A 10 -2.514 -3.627 5.986 1.00 0.00 C ATOM 158 NH1 ARG A 10 -3.279 -4.680 6.075 1.00 0.00 N ATOM 159 NH2 ARG A 10 -1.330 -3.580 6.529 1.00 0.00 N ATOM 0 H ARG A 10 -6.102 -2.926 -0.256 1.00 0.00 H new ATOM 0 HA ARG A 10 -7.030 -2.153 2.545 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -5.021 -3.746 2.135 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -4.227 -2.342 1.450 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -4.663 -1.084 3.621 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -5.349 -2.547 4.299 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -3.128 -3.736 3.556 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.479 -2.128 3.302 1.00 0.00 H new ATOM 0 HE ARG A 10 -3.070 -1.690 5.811 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -4.199 -4.681 5.634 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -2.957 -5.502 6.586 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -0.759 -2.740 6.436 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -0.974 -4.383 7.047 1.00 0.00 H new ATOM 173 N LYS A 11 -6.334 0.334 1.970 1.00 0.00 N ATOM 174 CA LYS A 11 -6.229 1.721 1.405 1.00 0.00 C ATOM 175 C LYS A 11 -4.980 2.453 1.901 1.00 0.00 C ATOM 176 O LYS A 11 -4.343 2.042 2.851 1.00 0.00 O ATOM 177 CB LYS A 11 -7.476 2.562 1.791 1.00 0.00 C ATOM 178 CG LYS A 11 -7.547 2.820 3.315 1.00 0.00 C ATOM 179 CD LYS A 11 -8.521 3.992 3.579 1.00 0.00 C ATOM 180 CE LYS A 11 -8.472 4.372 5.070 1.00 0.00 C ATOM 181 NZ LYS A 11 -7.099 4.820 5.446 1.00 0.00 N ATOM 0 H LYS A 11 -6.466 0.271 2.979 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.164 1.611 0.322 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.450 3.515 1.262 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.378 2.043 1.468 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.886 1.923 3.834 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.557 3.058 3.704 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -8.249 4.850 2.965 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -9.535 3.707 3.298 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -9.190 5.167 5.273 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -8.762 3.517 5.680 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -7.152 5.436 6.282 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -6.511 3.991 5.663 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.677 5.346 4.655 1.00 0.00 H new ATOM 195 N PHE A 12 -4.688 3.530 1.214 1.00 0.00 N ATOM 196 CA PHE A 12 -3.503 4.385 1.534 1.00 0.00 C ATOM 197 C PHE A 12 -3.851 5.861 1.370 1.00 0.00 C ATOM 198 O PHE A 12 -4.999 6.211 1.186 1.00 0.00 O ATOM 199 CB PHE A 12 -2.353 3.952 0.589 1.00 0.00 C ATOM 200 CG PHE A 12 -2.073 2.494 0.940 1.00 0.00 C ATOM 201 CD1 PHE A 12 -1.239 2.183 1.995 1.00 0.00 C ATOM 202 CD2 PHE A 12 -2.688 1.484 0.230 1.00 0.00 C ATOM 203 CE1 PHE A 12 -1.026 0.868 2.340 1.00 0.00 C ATOM 204 CE2 PHE A 12 -2.477 0.172 0.572 1.00 0.00 C ATOM 205 CZ PHE A 12 -1.648 -0.132 1.626 1.00 0.00 C ATOM 0 H PHE A 12 -5.239 3.861 0.422 1.00 0.00 H new ATOM 0 HA PHE A 12 -3.193 4.255 2.571 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -2.642 4.057 -0.457 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.467 4.570 0.738 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -0.753 2.972 2.550 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.338 1.727 -0.598 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.375 0.622 3.166 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -2.960 -0.618 0.016 1.00 0.00 H new ATOM 0 HZ PHE A 12 -1.483 -1.165 1.896 1.00 0.00 H new ATOM 215 N SER A 13 -2.828 6.671 1.442 1.00 0.00 N ATOM 216 CA SER A 13 -2.974 8.150 1.303 1.00 0.00 C ATOM 217 C SER A 13 -2.392 8.598 -0.046 1.00 0.00 C ATOM 218 O SER A 13 -2.915 9.519 -0.641 1.00 0.00 O ATOM 219 CB SER A 13 -2.244 8.812 2.481 1.00 0.00 C ATOM 220 OG SER A 13 -0.959 8.214 2.503 1.00 0.00 O ATOM 0 H SER A 13 -1.869 6.359 1.596 1.00 0.00 H new ATOM 0 HA SER A 13 -4.023 8.445 1.323 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.174 9.891 2.345 1.00 0.00 H new ATOM 0 HB3 SER A 13 -2.774 8.642 3.418 1.00 0.00 H new ATOM 0 HG SER A 13 -0.332 8.804 2.972 1.00 0.00 H new ATOM 226 N ARG A 14 -1.333 7.965 -0.495 1.00 0.00 N ATOM 227 CA ARG A 14 -0.726 8.352 -1.815 1.00 0.00 C ATOM 228 C ARG A 14 -0.582 7.118 -2.720 1.00 0.00 C ATOM 229 O ARG A 14 -0.825 5.998 -2.315 1.00 0.00 O ATOM 230 CB ARG A 14 0.670 8.959 -1.635 1.00 0.00 C ATOM 231 CG ARG A 14 0.661 10.105 -0.613 1.00 0.00 C ATOM 232 CD ARG A 14 2.041 10.810 -0.641 1.00 0.00 C ATOM 233 NE ARG A 14 1.872 12.117 -1.340 1.00 0.00 N ATOM 234 CZ ARG A 14 2.056 13.228 -0.679 1.00 0.00 C ATOM 235 NH1 ARG A 14 1.345 13.447 0.393 1.00 0.00 N ATOM 236 NH2 ARG A 14 2.942 14.083 -1.108 1.00 0.00 N ATOM 0 H ARG A 14 -0.863 7.201 -0.009 1.00 0.00 H new ATOM 0 HA ARG A 14 -1.392 9.088 -2.266 1.00 0.00 H new ATOM 0 HB2 ARG A 14 1.364 8.185 -1.308 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.033 9.329 -2.594 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -0.131 10.816 -0.850 1.00 0.00 H new ATOM 0 HG3 ARG A 14 0.455 9.719 0.385 1.00 0.00 H new ATOM 0 HD2 ARG A 14 2.412 10.964 0.372 1.00 0.00 H new ATOM 0 HD3 ARG A 14 2.775 10.192 -1.158 1.00 0.00 H new ATOM 0 HE ARG A 14 1.615 12.143 -2.327 1.00 0.00 H new ATOM 0 HH11 ARG A 14 0.660 12.756 0.701 1.00 0.00 H new ATOM 0 HH12 ARG A 14 1.474 14.309 0.923 1.00 0.00 H new ATOM 0 HH21 ARG A 14 3.481 13.880 -1.950 1.00 0.00 H new ATOM 0 HH22 ARG A 14 3.096 14.955 -0.602 1.00 0.00 H new ATOM 250 N SER A 15 -0.164 7.381 -3.932 1.00 0.00 N ATOM 251 CA SER A 15 0.032 6.304 -4.950 1.00 0.00 C ATOM 252 C SER A 15 1.406 5.660 -4.721 1.00 0.00 C ATOM 253 O SER A 15 1.543 4.455 -4.781 1.00 0.00 O ATOM 254 CB SER A 15 -0.057 6.941 -6.353 1.00 0.00 C ATOM 255 OG SER A 15 1.019 7.868 -6.427 1.00 0.00 O ATOM 0 H SER A 15 0.055 8.320 -4.266 1.00 0.00 H new ATOM 0 HA SER A 15 -0.733 5.532 -4.865 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.025 6.183 -7.132 1.00 0.00 H new ATOM 0 HB3 SER A 15 -1.015 7.442 -6.495 1.00 0.00 H new ATOM 0 HG SER A 15 1.014 8.306 -7.304 1.00 0.00 H new ATOM 261 N ASP A 16 2.385 6.487 -4.451 1.00 0.00 N ATOM 262 CA ASP A 16 3.767 5.982 -4.209 1.00 0.00 C ATOM 263 C ASP A 16 3.711 5.209 -2.891 1.00 0.00 C ATOM 264 O ASP A 16 4.476 4.287 -2.688 1.00 0.00 O ATOM 265 CB ASP A 16 4.753 7.183 -4.121 1.00 0.00 C ATOM 266 CG ASP A 16 4.367 8.164 -2.998 1.00 0.00 C ATOM 267 OD1 ASP A 16 3.313 8.760 -3.132 1.00 0.00 O ATOM 268 OD2 ASP A 16 5.147 8.266 -2.066 1.00 0.00 O ATOM 0 H ASP A 16 2.282 7.500 -4.388 1.00 0.00 H new ATOM 0 HA ASP A 16 4.119 5.338 -5.015 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.763 6.811 -3.947 1.00 0.00 H new ATOM 0 HB3 ASP A 16 4.768 7.711 -5.075 1.00 0.00 H new ATOM 273 N HIS A 17 2.798 5.607 -2.028 1.00 0.00 N ATOM 274 CA HIS A 17 2.669 4.901 -0.723 1.00 0.00 C ATOM 275 C HIS A 17 2.113 3.515 -1.085 1.00 0.00 C ATOM 276 O HIS A 17 2.754 2.514 -0.831 1.00 0.00 O ATOM 277 CB HIS A 17 1.688 5.664 0.214 1.00 0.00 C ATOM 278 CG HIS A 17 2.311 6.986 0.705 1.00 0.00 C ATOM 279 ND1 HIS A 17 1.710 7.865 1.438 1.00 0.00 N ATOM 280 CD2 HIS A 17 3.570 7.534 0.518 1.00 0.00 C ATOM 281 CE1 HIS A 17 2.503 8.855 1.686 1.00 0.00 C ATOM 282 NE2 HIS A 17 3.674 8.693 1.134 1.00 0.00 N ATOM 0 H HIS A 17 2.149 6.380 -2.175 1.00 0.00 H new ATOM 0 HA HIS A 17 3.617 4.836 -0.189 1.00 0.00 H new ATOM 0 HB2 HIS A 17 0.759 5.871 -0.317 1.00 0.00 H new ATOM 0 HB3 HIS A 17 1.434 5.037 1.069 1.00 0.00 H new ATOM 0 HD1 HIS A 17 0.749 7.788 1.772 1.00 0.00 H new ATOM 0 HD2 HIS A 17 4.360 7.072 -0.056 1.00 0.00 H new ATOM 0 HE1 HIS A 17 2.229 9.714 2.280 1.00 0.00 H new ATOM 290 N LEU A 18 0.932 3.500 -1.666 1.00 0.00 N ATOM 291 CA LEU A 18 0.266 2.222 -2.092 1.00 0.00 C ATOM 292 C LEU A 18 1.310 1.247 -2.678 1.00 0.00 C ATOM 293 O LEU A 18 1.408 0.102 -2.285 1.00 0.00 O ATOM 294 CB LEU A 18 -0.812 2.574 -3.142 1.00 0.00 C ATOM 295 CG LEU A 18 -1.361 1.287 -3.811 1.00 0.00 C ATOM 296 CD1 LEU A 18 -2.099 0.405 -2.801 1.00 0.00 C ATOM 297 CD2 LEU A 18 -2.314 1.700 -4.950 1.00 0.00 C ATOM 0 H LEU A 18 0.390 4.340 -1.867 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.199 1.730 -1.238 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.627 3.119 -2.666 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.388 3.232 -3.900 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.528 0.705 -4.204 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -2.471 -0.489 -3.302 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.415 0.115 -2.003 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.937 0.959 -2.378 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.711 0.808 -5.434 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -3.136 2.288 -4.541 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.770 2.297 -5.681 1.00 0.00 H new ATOM 309 N LYS A 19 2.052 1.755 -3.628 1.00 0.00 N ATOM 310 CA LYS A 19 3.119 0.958 -4.302 1.00 0.00 C ATOM 311 C LYS A 19 4.005 0.270 -3.256 1.00 0.00 C ATOM 312 O LYS A 19 3.981 -0.938 -3.134 1.00 0.00 O ATOM 313 CB LYS A 19 3.932 1.930 -5.174 1.00 0.00 C ATOM 314 CG LYS A 19 5.128 1.209 -5.840 1.00 0.00 C ATOM 315 CD LYS A 19 6.059 2.240 -6.521 1.00 0.00 C ATOM 316 CE LYS A 19 6.732 3.172 -5.474 1.00 0.00 C ATOM 317 NZ LYS A 19 7.519 2.371 -4.490 1.00 0.00 N ATOM 0 H LYS A 19 1.960 2.711 -3.972 1.00 0.00 H new ATOM 0 HA LYS A 19 2.690 0.172 -4.923 1.00 0.00 H new ATOM 0 HB2 LYS A 19 3.289 2.360 -5.942 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.295 2.756 -4.563 1.00 0.00 H new ATOM 0 HG2 LYS A 19 5.684 0.644 -5.092 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.766 0.492 -6.577 1.00 0.00 H new ATOM 0 HD2 LYS A 19 6.826 1.718 -7.093 1.00 0.00 H new ATOM 0 HD3 LYS A 19 5.486 2.839 -7.229 1.00 0.00 H new ATOM 0 HE2 LYS A 19 7.386 3.883 -5.979 1.00 0.00 H new ATOM 0 HE3 LYS A 19 5.971 3.753 -4.953 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 7.065 2.426 -3.556 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 7.555 1.379 -4.800 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 8.486 2.750 -4.428 1.00 0.00 H new ATOM 331 N THR A 20 4.754 1.077 -2.542 1.00 0.00 N ATOM 332 CA THR A 20 5.678 0.585 -1.471 1.00 0.00 C ATOM 333 C THR A 20 5.015 -0.553 -0.676 1.00 0.00 C ATOM 334 O THR A 20 5.626 -1.569 -0.405 1.00 0.00 O ATOM 335 CB THR A 20 6.015 1.792 -0.583 1.00 0.00 C ATOM 336 OG1 THR A 20 6.628 2.695 -1.496 1.00 0.00 O ATOM 337 CG2 THR A 20 7.125 1.468 0.429 1.00 0.00 C ATOM 0 H THR A 20 4.762 2.090 -2.662 1.00 0.00 H new ATOM 0 HA THR A 20 6.594 0.171 -1.891 1.00 0.00 H new ATOM 0 HB THR A 20 5.128 2.136 -0.050 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.967 3.352 -1.800 1.00 0.00 H new ATOM 0 HG21 THR A 20 7.332 2.349 1.037 1.00 0.00 H new ATOM 0 HG22 THR A 20 6.802 0.650 1.074 1.00 0.00 H new ATOM 0 HG23 THR A 20 8.029 1.174 -0.104 1.00 0.00 H new ATOM 345 N HIS A 21 3.770 -0.318 -0.339 1.00 0.00 N ATOM 346 CA HIS A 21 2.977 -1.325 0.434 1.00 0.00 C ATOM 347 C HIS A 21 2.924 -2.680 -0.302 1.00 0.00 C ATOM 348 O HIS A 21 3.378 -3.679 0.218 1.00 0.00 O ATOM 349 CB HIS A 21 1.522 -0.774 0.658 1.00 0.00 C ATOM 350 CG HIS A 21 0.566 -1.966 0.768 1.00 0.00 C ATOM 351 ND1 HIS A 21 0.470 -2.727 1.809 1.00 0.00 N ATOM 352 CD2 HIS A 21 -0.330 -2.503 -0.151 1.00 0.00 C ATOM 353 CE1 HIS A 21 -0.393 -3.662 1.584 1.00 0.00 C ATOM 354 NE2 HIS A 21 -0.905 -3.557 0.383 1.00 0.00 N ATOM 0 H HIS A 21 3.264 0.537 -0.569 1.00 0.00 H new ATOM 0 HA HIS A 21 3.463 -1.489 1.396 1.00 0.00 H new ATOM 0 HB2 HIS A 21 1.481 -0.170 1.564 1.00 0.00 H new ATOM 0 HB3 HIS A 21 1.229 -0.128 -0.170 1.00 0.00 H new ATOM 0 HD1 HIS A 21 0.995 -2.608 2.675 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -0.522 -2.117 -1.141 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -0.658 -4.431 2.295 1.00 0.00 H new ATOM 362 N THR A 22 2.356 -2.639 -1.484 1.00 0.00 N ATOM 363 CA THR A 22 2.182 -3.826 -2.382 1.00 0.00 C ATOM 364 C THR A 22 3.429 -4.705 -2.384 1.00 0.00 C ATOM 365 O THR A 22 3.360 -5.898 -2.625 1.00 0.00 O ATOM 366 CB THR A 22 1.891 -3.347 -3.812 1.00 0.00 C ATOM 367 OG1 THR A 22 0.878 -2.357 -3.669 1.00 0.00 O ATOM 368 CG2 THR A 22 1.227 -4.453 -4.660 1.00 0.00 C ATOM 0 H THR A 22 1.985 -1.777 -1.884 1.00 0.00 H new ATOM 0 HA THR A 22 1.347 -4.418 -2.008 1.00 0.00 H new ATOM 0 HB THR A 22 2.819 -3.022 -4.282 1.00 0.00 H new ATOM 0 HG1 THR A 22 0.641 -2.002 -4.551 1.00 0.00 H new ATOM 0 HG21 THR A 22 1.037 -4.076 -5.665 1.00 0.00 H new ATOM 0 HG22 THR A 22 1.890 -5.316 -4.716 1.00 0.00 H new ATOM 0 HG23 THR A 22 0.285 -4.749 -4.199 1.00 0.00 H new ATOM 376 N ARG A 23 4.548 -4.076 -2.107 1.00 0.00 N ATOM 377 CA ARG A 23 5.822 -4.835 -2.077 1.00 0.00 C ATOM 378 C ARG A 23 5.963 -5.604 -0.740 1.00 0.00 C ATOM 379 O ARG A 23 7.034 -5.732 -0.180 1.00 0.00 O ATOM 380 CB ARG A 23 7.019 -3.865 -2.231 1.00 0.00 C ATOM 381 CG ARG A 23 6.856 -2.910 -3.431 1.00 0.00 C ATOM 382 CD ARG A 23 6.757 -3.669 -4.772 1.00 0.00 C ATOM 383 NE ARG A 23 7.989 -4.497 -4.959 1.00 0.00 N ATOM 384 CZ ARG A 23 7.892 -5.766 -5.255 1.00 0.00 C ATOM 385 NH1 ARG A 23 7.533 -6.615 -4.335 1.00 0.00 N ATOM 386 NH2 ARG A 23 8.163 -6.150 -6.472 1.00 0.00 N ATOM 0 H ARG A 23 4.626 -3.080 -1.903 1.00 0.00 H new ATOM 0 HA ARG A 23 5.816 -5.547 -2.902 1.00 0.00 H new ATOM 0 HB2 ARG A 23 7.128 -3.280 -1.318 1.00 0.00 H new ATOM 0 HB3 ARG A 23 7.936 -4.441 -2.352 1.00 0.00 H new ATOM 0 HG2 ARG A 23 5.961 -2.304 -3.292 1.00 0.00 H new ATOM 0 HG3 ARG A 23 7.703 -2.225 -3.465 1.00 0.00 H new ATOM 0 HD2 ARG A 23 5.872 -4.305 -4.779 1.00 0.00 H new ATOM 0 HD3 ARG A 23 6.649 -2.964 -5.596 1.00 0.00 H new ATOM 0 HE ARG A 23 8.909 -4.069 -4.855 1.00 0.00 H new ATOM 0 HH11 ARG A 23 7.330 -6.288 -3.391 1.00 0.00 H new ATOM 0 HH12 ARG A 23 7.455 -7.607 -4.559 1.00 0.00 H new ATOM 0 HH21 ARG A 23 8.445 -5.464 -7.172 1.00 0.00 H new ATOM 0 HH22 ARG A 23 8.093 -7.136 -6.723 1.00 0.00 H new ATOM 400 N THR A 24 4.838 -6.086 -0.280 1.00 0.00 N ATOM 401 CA THR A 24 4.700 -6.873 0.979 1.00 0.00 C ATOM 402 C THR A 24 3.991 -8.176 0.556 1.00 0.00 C ATOM 403 O THR A 24 3.923 -9.128 1.308 1.00 0.00 O ATOM 404 CB THR A 24 3.842 -6.061 1.994 1.00 0.00 C ATOM 405 OG1 THR A 24 3.963 -6.757 3.228 1.00 0.00 O ATOM 406 CG2 THR A 24 2.313 -6.124 1.711 1.00 0.00 C ATOM 0 H THR A 24 3.950 -5.954 -0.764 1.00 0.00 H new ATOM 0 HA THR A 24 5.653 -7.085 1.464 1.00 0.00 H new ATOM 0 HB THR A 24 4.183 -5.026 1.960 1.00 0.00 H new ATOM 0 HG1 THR A 24 4.620 -7.478 3.134 1.00 0.00 H new ATOM 0 HG21 THR A 24 1.780 -5.536 2.458 1.00 0.00 H new ATOM 0 HG22 THR A 24 2.110 -5.721 0.719 1.00 0.00 H new ATOM 0 HG23 THR A 24 1.977 -7.160 1.758 1.00 0.00 H new ATOM 414 N HIS A 25 3.487 -8.154 -0.658 1.00 0.00 N ATOM 415 CA HIS A 25 2.762 -9.304 -1.260 1.00 0.00 C ATOM 416 C HIS A 25 3.741 -10.116 -2.102 1.00 0.00 C ATOM 417 O HIS A 25 3.712 -11.332 -2.080 1.00 0.00 O ATOM 418 CB HIS A 25 1.623 -8.808 -2.186 1.00 0.00 C ATOM 419 CG HIS A 25 0.551 -8.002 -1.445 1.00 0.00 C ATOM 420 ND1 HIS A 25 -0.059 -8.406 -0.381 1.00 0.00 N ATOM 421 CD2 HIS A 25 -0.004 -6.750 -1.711 1.00 0.00 C ATOM 422 CE1 HIS A 25 -0.916 -7.514 -0.001 1.00 0.00 C ATOM 423 NE2 HIS A 25 -0.913 -6.474 -0.795 1.00 0.00 N ATOM 0 H HIS A 25 3.557 -7.345 -1.276 1.00 0.00 H new ATOM 0 HA HIS A 25 2.337 -9.908 -0.458 1.00 0.00 H new ATOM 0 HB2 HIS A 25 2.049 -8.192 -2.978 1.00 0.00 H new ATOM 0 HB3 HIS A 25 1.155 -9.667 -2.667 1.00 0.00 H new ATOM 0 HD1 HIS A 25 0.109 -9.295 0.090 1.00 0.00 H new ATOM 0 HD2 HIS A 25 0.267 -6.108 -2.536 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -1.554 -7.615 0.864 1.00 0.00 H new ATOM 431 N THR A 26 4.575 -9.407 -2.817 1.00 0.00 N ATOM 432 CA THR A 26 5.586 -10.080 -3.694 1.00 0.00 C ATOM 433 C THR A 26 7.027 -9.925 -3.214 1.00 0.00 C ATOM 434 O THR A 26 7.822 -10.835 -3.348 1.00 0.00 O ATOM 435 CB THR A 26 5.439 -9.499 -5.111 1.00 0.00 C ATOM 436 OG1 THR A 26 4.086 -9.748 -5.473 1.00 0.00 O ATOM 437 CG2 THR A 26 6.256 -10.295 -6.147 1.00 0.00 C ATOM 0 H THR A 26 4.602 -8.387 -2.833 1.00 0.00 H new ATOM 0 HA THR A 26 5.386 -11.151 -3.670 1.00 0.00 H new ATOM 0 HB THR A 26 5.756 -8.456 -5.105 1.00 0.00 H new ATOM 0 HG1 THR A 26 3.919 -9.399 -6.373 1.00 0.00 H new ATOM 0 HG21 THR A 26 6.124 -9.851 -7.134 1.00 0.00 H new ATOM 0 HG22 THR A 26 7.311 -10.269 -5.876 1.00 0.00 H new ATOM 0 HG23 THR A 26 5.912 -11.329 -6.165 1.00 0.00 H new ATOM 445 N GLY A 27 7.309 -8.776 -2.667 1.00 0.00 N ATOM 446 CA GLY A 27 8.694 -8.493 -2.164 1.00 0.00 C ATOM 447 C GLY A 27 8.730 -8.328 -0.653 1.00 0.00 C ATOM 448 O GLY A 27 9.111 -7.289 -0.150 1.00 0.00 O ATOM 0 H GLY A 27 6.642 -8.014 -2.544 1.00 0.00 H new ATOM 0 HA2 GLY A 27 9.359 -9.306 -2.456 1.00 0.00 H new ATOM 0 HA3 GLY A 27 9.073 -7.587 -2.637 1.00 0.00 H new ATOM 452 N GLU A 28 8.331 -9.375 0.022 1.00 0.00 N ATOM 453 CA GLU A 28 8.312 -9.367 1.519 1.00 0.00 C ATOM 454 C GLU A 28 9.728 -9.056 2.065 1.00 0.00 C ATOM 455 O GLU A 28 10.705 -9.169 1.348 1.00 0.00 O ATOM 456 CB GLU A 28 7.831 -10.760 1.987 1.00 0.00 C ATOM 457 CG GLU A 28 7.509 -10.799 3.506 1.00 0.00 C ATOM 458 CD GLU A 28 6.104 -10.225 3.793 1.00 0.00 C ATOM 459 OE1 GLU A 28 5.840 -9.093 3.418 1.00 0.00 O ATOM 460 OE2 GLU A 28 5.347 -10.973 4.389 1.00 0.00 O ATOM 0 H GLU A 28 8.014 -10.246 -0.404 1.00 0.00 H new ATOM 0 HA GLU A 28 7.639 -8.596 1.896 1.00 0.00 H new ATOM 0 HB2 GLU A 28 6.942 -11.042 1.423 1.00 0.00 H new ATOM 0 HB3 GLU A 28 8.599 -11.500 1.763 1.00 0.00 H new ATOM 0 HG2 GLU A 28 7.566 -11.826 3.866 1.00 0.00 H new ATOM 0 HG3 GLU A 28 8.258 -10.227 4.054 1.00 0.00 H new ATOM 467 N LYS A 29 9.789 -8.677 3.316 1.00 0.00 N ATOM 468 CA LYS A 29 11.090 -8.344 3.981 1.00 0.00 C ATOM 469 C LYS A 29 11.348 -9.292 5.158 1.00 0.00 C ATOM 470 O LYS A 29 10.449 -9.860 5.747 1.00 0.00 O ATOM 471 CB LYS A 29 11.030 -6.878 4.470 1.00 0.00 C ATOM 472 CG LYS A 29 9.863 -6.682 5.470 1.00 0.00 C ATOM 473 CD LYS A 29 9.790 -5.191 5.870 1.00 0.00 C ATOM 474 CE LYS A 29 8.665 -4.985 6.904 1.00 0.00 C ATOM 475 NZ LYS A 29 7.344 -5.371 6.327 1.00 0.00 N ATOM 0 H LYS A 29 8.973 -8.582 3.920 1.00 0.00 H new ATOM 0 HA LYS A 29 11.909 -8.463 3.271 1.00 0.00 H new ATOM 0 HB2 LYS A 29 11.973 -6.609 4.946 1.00 0.00 H new ATOM 0 HB3 LYS A 29 10.902 -6.210 3.618 1.00 0.00 H new ATOM 0 HG2 LYS A 29 8.923 -6.997 5.018 1.00 0.00 H new ATOM 0 HG3 LYS A 29 10.016 -7.302 6.353 1.00 0.00 H new ATOM 0 HD2 LYS A 29 10.744 -4.869 6.287 1.00 0.00 H new ATOM 0 HD3 LYS A 29 9.604 -4.577 4.989 1.00 0.00 H new ATOM 0 HE2 LYS A 29 8.868 -5.581 7.794 1.00 0.00 H new ATOM 0 HE3 LYS A 29 8.640 -3.942 7.219 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 6.581 -4.996 6.926 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 7.256 -4.979 5.368 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 7.273 -6.408 6.285 1.00 0.00 H new TER 489 LYS A 29 HETATM 490 ZN ZN A 30 -2.085 -4.886 -0.496 1.00 0.00 ZN