USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 203 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.606 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -0.686 X(o=-0.69,f=-0.69) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot -47:sc= 0.441 USER MOD ----------------------------------------------------------------- ATOM 25 N PRO A 2 10.902 -8.939 -1.555 1.00 0.00 N ATOM 26 CA PRO A 2 9.471 -8.665 -1.271 1.00 0.00 C ATOM 27 C PRO A 2 9.077 -7.282 -1.799 1.00 0.00 C ATOM 28 O PRO A 2 9.914 -6.520 -2.248 1.00 0.00 O ATOM 29 CB PRO A 2 9.388 -8.711 0.252 1.00 0.00 C ATOM 30 CG PRO A 2 10.770 -8.392 0.725 1.00 0.00 C ATOM 31 CD PRO A 2 11.723 -8.884 -0.332 1.00 0.00 C ATOM 0 HA PRO A 2 8.797 -9.376 -1.748 1.00 0.00 H new ATOM 0 HB2 PRO A 2 8.665 -7.988 0.630 1.00 0.00 H new ATOM 0 HB3 PRO A 2 9.069 -9.693 0.600 1.00 0.00 H new ATOM 0 HG2 PRO A 2 10.886 -7.319 0.880 1.00 0.00 H new ATOM 0 HG3 PRO A 2 10.971 -8.876 1.681 1.00 0.00 H new ATOM 0 HD2 PRO A 2 12.571 -8.209 -0.450 1.00 0.00 H new ATOM 0 HD3 PRO A 2 12.128 -9.864 -0.079 1.00 0.00 H new ATOM 39 N TYR A 3 7.810 -6.956 -1.749 1.00 0.00 N ATOM 40 CA TYR A 3 7.352 -5.627 -2.248 1.00 0.00 C ATOM 41 C TYR A 3 8.001 -4.500 -1.444 1.00 0.00 C ATOM 42 O TYR A 3 8.697 -4.739 -0.479 1.00 0.00 O ATOM 43 CB TYR A 3 5.839 -5.621 -2.051 1.00 0.00 C ATOM 44 CG TYR A 3 5.242 -4.559 -2.933 1.00 0.00 C ATOM 45 CD1 TYR A 3 5.182 -4.756 -4.314 1.00 0.00 C ATOM 46 CD2 TYR A 3 4.762 -3.373 -2.372 1.00 0.00 C ATOM 47 CE1 TYR A 3 4.639 -3.765 -5.140 1.00 0.00 C ATOM 48 CE2 TYR A 3 4.219 -2.382 -3.193 1.00 0.00 C ATOM 49 CZ TYR A 3 4.157 -2.576 -4.579 1.00 0.00 C ATOM 50 OH TYR A 3 3.621 -1.597 -5.390 1.00 0.00 O ATOM 0 H TYR A 3 7.072 -7.557 -1.382 1.00 0.00 H new ATOM 0 HA TYR A 3 7.626 -5.469 -3.291 1.00 0.00 H new ATOM 0 HB2 TYR A 3 5.422 -6.597 -2.299 1.00 0.00 H new ATOM 0 HB3 TYR A 3 5.595 -5.426 -1.007 1.00 0.00 H new ATOM 0 HD1 TYR A 3 5.555 -5.673 -4.745 1.00 0.00 H new ATOM 0 HD2 TYR A 3 4.811 -3.222 -1.304 1.00 0.00 H new ATOM 0 HE1 TYR A 3 4.592 -3.917 -6.208 1.00 0.00 H new ATOM 0 HE2 TYR A 3 3.847 -1.466 -2.759 1.00 0.00 H new ATOM 0 HH TYR A 3 3.333 -0.838 -4.840 1.00 0.00 H new ATOM 60 N THR A 4 7.779 -3.273 -1.843 1.00 0.00 N ATOM 61 CA THR A 4 8.366 -2.106 -1.112 1.00 0.00 C ATOM 62 C THR A 4 7.854 -0.800 -1.742 1.00 0.00 C ATOM 63 O THR A 4 8.606 -0.056 -2.342 1.00 0.00 O ATOM 64 CB THR A 4 9.906 -2.204 -1.257 1.00 0.00 C ATOM 65 OG1 THR A 4 10.264 -3.208 -2.201 1.00 0.00 O ATOM 66 CG2 THR A 4 10.529 -2.536 0.101 1.00 0.00 C ATOM 0 H THR A 4 7.210 -3.026 -2.653 1.00 0.00 H new ATOM 0 HA THR A 4 8.081 -2.113 -0.060 1.00 0.00 H new ATOM 0 HB THR A 4 10.281 -1.244 -1.612 1.00 0.00 H new ATOM 0 HG1 THR A 4 11.240 -3.252 -2.278 1.00 0.00 H new ATOM 0 HG21 THR A 4 11.612 -2.605 -0.003 1.00 0.00 H new ATOM 0 HG22 THR A 4 10.282 -1.752 0.816 1.00 0.00 H new ATOM 0 HG23 THR A 4 10.138 -3.489 0.458 1.00 0.00 H new ATOM 74 N ALA A 5 6.569 -0.523 -1.625 1.00 0.00 N ATOM 75 CA ALA A 5 5.988 0.733 -2.228 1.00 0.00 C ATOM 76 C ALA A 5 6.864 1.955 -1.919 1.00 0.00 C ATOM 77 O ALA A 5 7.650 1.943 -0.992 1.00 0.00 O ATOM 78 CB ALA A 5 4.604 0.907 -1.582 1.00 0.00 C ATOM 0 H ALA A 5 5.896 -1.113 -1.137 1.00 0.00 H new ATOM 0 HA ALA A 5 5.929 0.651 -3.313 1.00 0.00 H new ATOM 0 HB1 ALA A 5 4.128 1.804 -1.978 1.00 0.00 H new ATOM 0 HB2 ALA A 5 3.986 0.038 -1.807 1.00 0.00 H new ATOM 0 HB3 ALA A 5 4.716 1.003 -0.502 1.00 0.00 H new ATOM 84 N ARG A 6 6.731 3.002 -2.692 1.00 0.00 N ATOM 85 CA ARG A 6 7.548 4.218 -2.454 1.00 0.00 C ATOM 86 C ARG A 6 6.866 5.143 -1.441 1.00 0.00 C ATOM 87 O ARG A 6 6.771 6.337 -1.651 1.00 0.00 O ATOM 88 CB ARG A 6 7.656 4.899 -3.819 1.00 0.00 C ATOM 89 CG ARG A 6 8.807 4.274 -4.609 1.00 0.00 C ATOM 90 CD ARG A 6 8.887 4.916 -5.997 1.00 0.00 C ATOM 91 NE ARG A 6 9.980 5.931 -5.889 1.00 0.00 N ATOM 92 CZ ARG A 6 11.250 5.576 -5.883 1.00 0.00 C ATOM 93 NH1 ARG A 6 11.613 4.317 -5.979 1.00 0.00 N ATOM 94 NH2 ARG A 6 12.168 6.497 -5.783 1.00 0.00 N ATOM 0 H ARG A 6 6.087 3.062 -3.481 1.00 0.00 H new ATOM 0 HA ARG A 6 8.526 3.975 -2.040 1.00 0.00 H new ATOM 0 HB2 ARG A 6 6.721 4.788 -4.368 1.00 0.00 H new ATOM 0 HB3 ARG A 6 7.826 5.968 -3.692 1.00 0.00 H new ATOM 0 HG2 ARG A 6 9.747 4.418 -4.076 1.00 0.00 H new ATOM 0 HG3 ARG A 6 8.655 3.199 -4.703 1.00 0.00 H new ATOM 0 HD2 ARG A 6 9.111 4.174 -6.763 1.00 0.00 H new ATOM 0 HD3 ARG A 6 7.941 5.382 -6.272 1.00 0.00 H new ATOM 0 HE ARG A 6 9.738 6.919 -5.818 1.00 0.00 H new ATOM 0 HH11 ARG A 6 10.905 3.587 -6.061 1.00 0.00 H new ATOM 0 HH12 ARG A 6 12.603 4.070 -5.972 1.00 0.00 H new ATOM 0 HH21 ARG A 6 11.900 7.478 -5.711 1.00 0.00 H new ATOM 0 HH22 ARG A 6 13.154 6.236 -5.777 1.00 0.00 H new ATOM 108 N ILE A 7 6.400 4.601 -0.341 1.00 0.00 N ATOM 109 CA ILE A 7 5.735 5.452 0.687 1.00 0.00 C ATOM 110 C ILE A 7 6.545 5.455 1.988 1.00 0.00 C ATOM 111 O ILE A 7 6.686 6.477 2.634 1.00 0.00 O ATOM 112 CB ILE A 7 4.339 4.846 0.923 1.00 0.00 C ATOM 113 CG1 ILE A 7 3.598 5.715 1.958 1.00 0.00 C ATOM 114 CG2 ILE A 7 4.456 3.406 1.439 1.00 0.00 C ATOM 115 CD1 ILE A 7 2.223 5.122 2.286 1.00 0.00 C ATOM 0 H ILE A 7 6.453 3.608 -0.114 1.00 0.00 H new ATOM 0 HA ILE A 7 5.662 6.486 0.351 1.00 0.00 H new ATOM 0 HB ILE A 7 3.787 4.825 -0.017 1.00 0.00 H new ATOM 0 HG12 ILE A 7 4.193 5.790 2.868 1.00 0.00 H new ATOM 0 HG13 ILE A 7 3.479 6.727 1.571 1.00 0.00 H new ATOM 0 HG21 ILE A 7 3.459 2.995 1.600 1.00 0.00 H new ATOM 0 HG22 ILE A 7 4.985 2.798 0.705 1.00 0.00 H new ATOM 0 HG23 ILE A 7 5.007 3.400 2.380 1.00 0.00 H new ATOM 0 HD11 ILE A 7 1.720 5.753 3.019 1.00 0.00 H new ATOM 0 HD12 ILE A 7 1.623 5.071 1.378 1.00 0.00 H new ATOM 0 HD13 ILE A 7 2.347 4.120 2.695 1.00 0.00 H new ATOM 127 N LYS A 8 7.043 4.316 2.391 1.00 0.00 N ATOM 128 CA LYS A 8 7.804 4.247 3.672 1.00 0.00 C ATOM 129 C LYS A 8 8.763 3.051 3.715 1.00 0.00 C ATOM 130 O LYS A 8 9.290 2.728 4.764 1.00 0.00 O ATOM 131 CB LYS A 8 6.709 4.049 4.719 1.00 0.00 C ATOM 132 CG LYS A 8 7.318 4.066 6.129 1.00 0.00 C ATOM 133 CD LYS A 8 7.155 2.693 6.785 1.00 0.00 C ATOM 134 CE LYS A 8 5.780 2.605 7.449 1.00 0.00 C ATOM 135 NZ LYS A 8 5.975 1.702 8.616 1.00 0.00 N ATOM 0 H LYS A 8 6.956 3.432 1.889 1.00 0.00 H new ATOM 0 HA LYS A 8 8.421 5.133 3.821 1.00 0.00 H new ATOM 0 HB2 LYS A 8 5.961 4.837 4.628 1.00 0.00 H new ATOM 0 HB3 LYS A 8 6.197 3.102 4.547 1.00 0.00 H new ATOM 0 HG2 LYS A 8 8.374 4.329 6.075 1.00 0.00 H new ATOM 0 HG3 LYS A 8 6.830 4.829 6.736 1.00 0.00 H new ATOM 0 HD2 LYS A 8 7.261 1.906 6.038 1.00 0.00 H new ATOM 0 HD3 LYS A 8 7.939 2.537 7.526 1.00 0.00 H new ATOM 0 HE2 LYS A 8 5.430 3.588 7.764 1.00 0.00 H new ATOM 0 HE3 LYS A 8 5.034 2.206 6.761 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 5.074 1.592 9.124 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 6.302 0.772 8.285 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 6.685 2.111 9.256 1.00 0.00 H new ATOM 149 N GLY A 9 8.970 2.367 2.615 1.00 0.00 N ATOM 150 CA GLY A 9 9.862 1.174 2.642 1.00 0.00 C ATOM 151 C GLY A 9 9.244 0.132 3.580 1.00 0.00 C ATOM 152 O GLY A 9 9.930 -0.713 4.122 1.00 0.00 O ATOM 0 H GLY A 9 8.561 2.585 1.706 1.00 0.00 H new ATOM 0 HA2 GLY A 9 9.976 0.762 1.639 1.00 0.00 H new ATOM 0 HA3 GLY A 9 10.858 1.452 2.987 1.00 0.00 H new ATOM 156 N ARG A 10 7.941 0.197 3.781 1.00 0.00 N ATOM 157 CA ARG A 10 7.270 -0.776 4.689 1.00 0.00 C ATOM 158 C ARG A 10 7.517 -2.216 4.184 1.00 0.00 C ATOM 159 O ARG A 10 7.407 -3.164 4.935 1.00 0.00 O ATOM 160 CB ARG A 10 5.762 -0.364 4.682 1.00 0.00 C ATOM 161 CG ARG A 10 4.831 -1.589 4.758 1.00 0.00 C ATOM 162 CD ARG A 10 3.514 -1.190 5.431 1.00 0.00 C ATOM 163 NE ARG A 10 3.701 -1.505 6.884 1.00 0.00 N ATOM 164 CZ ARG A 10 2.687 -1.493 7.726 1.00 0.00 C ATOM 165 NH1 ARG A 10 1.468 -1.199 7.332 1.00 0.00 N ATOM 166 NH2 ARG A 10 2.898 -1.777 8.982 1.00 0.00 N ATOM 0 H ARG A 10 7.322 0.885 3.352 1.00 0.00 H new ATOM 0 HA ARG A 10 7.655 -0.760 5.709 1.00 0.00 H new ATOM 0 HB2 ARG A 10 5.562 0.297 5.526 1.00 0.00 H new ATOM 0 HB3 ARG A 10 5.544 0.202 3.776 1.00 0.00 H new ATOM 0 HG2 ARG A 10 4.638 -1.975 3.757 1.00 0.00 H new ATOM 0 HG3 ARG A 10 5.311 -2.389 5.321 1.00 0.00 H new ATOM 0 HD2 ARG A 10 3.301 -0.131 5.282 1.00 0.00 H new ATOM 0 HD3 ARG A 10 2.675 -1.746 5.013 1.00 0.00 H new ATOM 0 HE ARG A 10 4.633 -1.734 7.229 1.00 0.00 H new ATOM 0 HH11 ARG A 10 1.289 -0.973 6.354 1.00 0.00 H new ATOM 0 HH12 ARG A 10 0.701 -1.197 8.005 1.00 0.00 H new ATOM 0 HH21 ARG A 10 3.839 -2.005 9.302 1.00 0.00 H new ATOM 0 HH22 ARG A 10 2.122 -1.771 9.644 1.00 0.00 H new ATOM 180 N THR A 11 7.840 -2.370 2.910 1.00 0.00 N ATOM 181 CA THR A 11 8.104 -3.723 2.286 1.00 0.00 C ATOM 182 C THR A 11 6.790 -4.445 1.914 1.00 0.00 C ATOM 183 O THR A 11 6.707 -5.103 0.901 1.00 0.00 O ATOM 184 CB THR A 11 9.006 -4.528 3.269 1.00 0.00 C ATOM 185 OG1 THR A 11 10.085 -5.100 2.545 1.00 0.00 O ATOM 186 CG2 THR A 11 8.225 -5.646 3.969 1.00 0.00 C ATOM 0 H THR A 11 7.934 -1.591 2.258 1.00 0.00 H new ATOM 0 HA THR A 11 8.631 -3.617 1.338 1.00 0.00 H new ATOM 0 HB THR A 11 9.372 -3.841 4.032 1.00 0.00 H new ATOM 0 HG1 THR A 11 10.658 -5.607 3.158 1.00 0.00 H new ATOM 0 HG21 THR A 11 8.888 -6.184 4.646 1.00 0.00 H new ATOM 0 HG22 THR A 11 7.401 -5.214 4.536 1.00 0.00 H new ATOM 0 HG23 THR A 11 7.830 -6.336 3.223 1.00 0.00 H new ATOM 194 N PHE A 12 5.769 -4.287 2.708 1.00 0.00 N ATOM 195 CA PHE A 12 4.438 -4.905 2.421 1.00 0.00 C ATOM 196 C PHE A 12 4.530 -6.416 2.203 1.00 0.00 C ATOM 197 O PHE A 12 5.089 -6.889 1.232 1.00 0.00 O ATOM 198 CB PHE A 12 3.965 -4.197 1.159 1.00 0.00 C ATOM 199 CG PHE A 12 3.866 -2.728 1.448 1.00 0.00 C ATOM 200 CD1 PHE A 12 4.992 -1.913 1.289 1.00 0.00 C ATOM 201 CD2 PHE A 12 2.666 -2.191 1.897 1.00 0.00 C ATOM 202 CE1 PHE A 12 4.911 -0.551 1.578 1.00 0.00 C ATOM 203 CE2 PHE A 12 2.579 -0.831 2.185 1.00 0.00 C ATOM 204 CZ PHE A 12 3.709 -0.008 2.025 1.00 0.00 C ATOM 0 H PHE A 12 5.800 -3.740 3.569 1.00 0.00 H new ATOM 0 HA PHE A 12 3.751 -4.787 3.259 1.00 0.00 H new ATOM 0 HB2 PHE A 12 4.662 -4.376 0.340 1.00 0.00 H new ATOM 0 HB3 PHE A 12 2.997 -4.588 0.845 1.00 0.00 H new ATOM 0 HD1 PHE A 12 5.923 -2.338 0.943 1.00 0.00 H new ATOM 0 HD2 PHE A 12 1.802 -2.827 2.023 1.00 0.00 H new ATOM 0 HE1 PHE A 12 5.778 0.081 1.455 1.00 0.00 H new ATOM 0 HE2 PHE A 12 1.647 -0.409 2.530 1.00 0.00 H new ATOM 0 HZ PHE A 12 3.644 1.046 2.249 1.00 0.00 H new ATOM 214 N SER A 13 3.950 -7.179 3.096 1.00 0.00 N ATOM 215 CA SER A 13 3.970 -8.667 2.943 1.00 0.00 C ATOM 216 C SER A 13 3.302 -9.064 1.621 1.00 0.00 C ATOM 217 O SER A 13 3.571 -10.118 1.076 1.00 0.00 O ATOM 218 CB SER A 13 3.172 -9.208 4.130 1.00 0.00 C ATOM 219 OG SER A 13 3.771 -10.413 4.589 1.00 0.00 O ATOM 0 H SER A 13 3.464 -6.836 3.924 1.00 0.00 H new ATOM 0 HA SER A 13 4.984 -9.066 2.926 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.148 -8.471 4.933 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.139 -9.391 3.835 1.00 0.00 H new ATOM 0 HG SER A 13 3.263 -10.761 5.351 1.00 0.00 H new ATOM 225 N ASN A 14 2.440 -8.222 1.100 1.00 0.00 N ATOM 226 CA ASN A 14 1.760 -8.541 -0.188 1.00 0.00 C ATOM 227 C ASN A 14 1.379 -7.259 -0.930 1.00 0.00 C ATOM 228 O ASN A 14 1.091 -6.244 -0.325 1.00 0.00 O ATOM 229 CB ASN A 14 0.512 -9.327 0.201 1.00 0.00 C ATOM 230 CG ASN A 14 0.869 -10.806 0.365 1.00 0.00 C ATOM 231 OD1 ASN A 14 0.871 -11.324 1.464 1.00 0.00 O ATOM 232 ND2 ASN A 14 1.174 -11.511 -0.689 1.00 0.00 N ATOM 0 H ASN A 14 2.180 -7.327 1.515 1.00 0.00 H new ATOM 0 HA ASN A 14 2.406 -9.108 -0.858 1.00 0.00 H new ATOM 0 HB2 ASN A 14 0.099 -8.937 1.131 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -0.257 -9.210 -0.563 1.00 0.00 H new ATOM 0 HD21 ASN A 14 1.414 -12.497 -0.591 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.172 -11.076 -1.612 1.00 0.00 H new ATOM 239 N GLU A 15 1.372 -7.305 -2.241 1.00 0.00 N ATOM 240 CA GLU A 15 1.005 -6.090 -3.036 1.00 0.00 C ATOM 241 C GLU A 15 -0.414 -5.648 -2.689 1.00 0.00 C ATOM 242 O GLU A 15 -0.743 -4.479 -2.738 1.00 0.00 O ATOM 243 CB GLU A 15 1.095 -6.517 -4.503 1.00 0.00 C ATOM 244 CG GLU A 15 0.808 -5.314 -5.404 1.00 0.00 C ATOM 245 CD GLU A 15 1.434 -5.544 -6.781 1.00 0.00 C ATOM 246 OE1 GLU A 15 0.952 -6.411 -7.491 1.00 0.00 O ATOM 247 OE2 GLU A 15 2.383 -4.848 -7.102 1.00 0.00 O ATOM 0 H GLU A 15 1.604 -8.130 -2.794 1.00 0.00 H new ATOM 0 HA GLU A 15 1.664 -5.247 -2.825 1.00 0.00 H new ATOM 0 HB2 GLU A 15 2.087 -6.916 -4.716 1.00 0.00 H new ATOM 0 HB3 GLU A 15 0.380 -7.315 -4.705 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.268 -5.169 -5.502 1.00 0.00 H new ATOM 0 HG3 GLU A 15 1.213 -4.406 -4.956 1.00 0.00 H new ATOM 254 N LYS A 16 -1.246 -6.580 -2.330 1.00 0.00 N ATOM 255 CA LYS A 16 -2.649 -6.242 -1.960 1.00 0.00 C ATOM 256 C LYS A 16 -2.663 -5.320 -0.736 1.00 0.00 C ATOM 257 O LYS A 16 -3.624 -4.612 -0.498 1.00 0.00 O ATOM 258 CB LYS A 16 -3.319 -7.577 -1.635 1.00 0.00 C ATOM 259 CG LYS A 16 -4.835 -7.383 -1.560 1.00 0.00 C ATOM 260 CD LYS A 16 -5.470 -7.775 -2.896 1.00 0.00 C ATOM 261 CE LYS A 16 -5.876 -9.249 -2.854 1.00 0.00 C ATOM 262 NZ LYS A 16 -6.886 -9.400 -3.938 1.00 0.00 N ATOM 0 H LYS A 16 -1.014 -7.572 -2.276 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.169 -5.718 -2.762 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -3.074 -8.315 -2.399 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.944 -7.963 -0.687 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -5.250 -7.991 -0.756 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -5.068 -6.344 -1.326 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -6.342 -7.152 -3.093 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -4.766 -7.604 -3.710 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -5.018 -9.900 -3.020 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -6.295 -9.516 -1.884 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -7.213 -10.387 -3.972 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -7.694 -8.773 -3.749 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -6.457 -9.146 -4.850 1.00 0.00 H new ATOM 276 N GLU A 17 -1.603 -5.318 0.038 1.00 0.00 N ATOM 277 CA GLU A 17 -1.549 -4.435 1.239 1.00 0.00 C ATOM 278 C GLU A 17 -1.407 -2.980 0.807 1.00 0.00 C ATOM 279 O GLU A 17 -1.723 -2.075 1.559 1.00 0.00 O ATOM 280 CB GLU A 17 -0.301 -4.875 2.004 1.00 0.00 C ATOM 281 CG GLU A 17 -0.557 -4.772 3.508 1.00 0.00 C ATOM 282 CD GLU A 17 0.343 -5.762 4.249 1.00 0.00 C ATOM 283 OE1 GLU A 17 1.511 -5.841 3.906 1.00 0.00 O ATOM 284 OE2 GLU A 17 -0.151 -6.423 5.148 1.00 0.00 O ATOM 0 H GLU A 17 -0.774 -5.892 -0.114 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.451 -4.512 1.846 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -0.042 -5.900 1.739 1.00 0.00 H new ATOM 0 HB3 GLU A 17 0.547 -4.250 1.726 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -0.359 -3.757 3.852 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -1.604 -4.984 3.725 1.00 0.00 H new ATOM 291 N LEU A 18 -0.934 -2.740 -0.394 1.00 0.00 N ATOM 292 CA LEU A 18 -0.781 -1.336 -0.848 1.00 0.00 C ATOM 293 C LEU A 18 -2.153 -0.735 -1.075 1.00 0.00 C ATOM 294 O LEU A 18 -2.431 0.332 -0.616 1.00 0.00 O ATOM 295 CB LEU A 18 0.006 -1.376 -2.164 1.00 0.00 C ATOM 296 CG LEU A 18 1.469 -0.972 -1.933 1.00 0.00 C ATOM 297 CD1 LEU A 18 1.565 0.422 -1.280 1.00 0.00 C ATOM 298 CD2 LEU A 18 2.130 -2.014 -1.033 1.00 0.00 C ATOM 0 H LEU A 18 -0.652 -3.453 -1.067 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.259 -0.729 -0.108 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.037 -2.379 -2.589 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.452 -0.703 -2.888 1.00 0.00 H new ATOM 0 HG LEU A 18 1.980 -0.926 -2.895 1.00 0.00 H new ATOM 0 HD11 LEU A 18 2.613 0.681 -1.128 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.098 1.162 -1.931 1.00 0.00 H new ATOM 0 HD13 LEU A 18 1.052 0.410 -0.319 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.171 -1.739 -0.861 1.00 0.00 H new ATOM 0 HD22 LEU A 18 1.604 -2.058 -0.079 1.00 0.00 H new ATOM 0 HD23 LEU A 18 2.088 -2.991 -1.515 1.00 0.00 H new ATOM 310 N ARG A 19 -3.017 -1.427 -1.776 1.00 0.00 N ATOM 311 CA ARG A 19 -4.398 -0.890 -2.038 1.00 0.00 C ATOM 312 C ARG A 19 -5.027 -0.344 -0.746 1.00 0.00 C ATOM 313 O ARG A 19 -5.826 0.573 -0.766 1.00 0.00 O ATOM 314 CB ARG A 19 -5.204 -2.093 -2.561 1.00 0.00 C ATOM 315 CG ARG A 19 -4.544 -2.725 -3.807 1.00 0.00 C ATOM 316 CD ARG A 19 -4.074 -1.644 -4.789 1.00 0.00 C ATOM 317 NE ARG A 19 -4.198 -2.258 -6.149 1.00 0.00 N ATOM 318 CZ ARG A 19 -4.010 -1.547 -7.243 1.00 0.00 C ATOM 319 NH1 ARG A 19 -3.714 -0.268 -7.191 1.00 0.00 N ATOM 320 NH2 ARG A 19 -4.120 -2.126 -8.407 1.00 0.00 N ATOM 0 H ARG A 19 -2.829 -2.344 -2.181 1.00 0.00 H new ATOM 0 HA ARG A 19 -4.382 -0.064 -2.750 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -5.290 -2.843 -1.775 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -6.216 -1.773 -2.808 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -3.696 -3.338 -3.502 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -5.254 -3.387 -4.302 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -4.686 -0.746 -4.707 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -3.045 -1.348 -4.584 1.00 0.00 H new ATOM 0 HE ARG A 19 -4.433 -3.247 -6.231 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -3.624 0.198 -6.288 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -3.574 0.258 -8.053 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -4.349 -3.118 -8.463 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -3.977 -1.586 -9.261 1.00 0.00 H new ATOM 334 N ASP A 20 -4.640 -0.895 0.372 1.00 0.00 N ATOM 335 CA ASP A 20 -5.167 -0.415 1.684 1.00 0.00 C ATOM 336 C ASP A 20 -4.255 0.692 2.212 1.00 0.00 C ATOM 337 O ASP A 20 -4.696 1.626 2.855 1.00 0.00 O ATOM 338 CB ASP A 20 -5.131 -1.650 2.593 1.00 0.00 C ATOM 339 CG ASP A 20 -5.602 -1.275 4.001 1.00 0.00 C ATOM 340 OD1 ASP A 20 -6.522 -0.479 4.104 1.00 0.00 O ATOM 341 OD2 ASP A 20 -5.034 -1.789 4.951 1.00 0.00 O ATOM 0 H ASP A 20 -3.974 -1.665 0.434 1.00 0.00 H new ATOM 0 HA ASP A 20 -6.173 0.001 1.623 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -5.769 -2.433 2.183 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -4.119 -2.053 2.634 1.00 0.00 H new ATOM 346 N PHE A 21 -2.986 0.598 1.922 1.00 0.00 N ATOM 347 CA PHE A 21 -2.022 1.642 2.372 1.00 0.00 C ATOM 348 C PHE A 21 -2.103 2.850 1.430 1.00 0.00 C ATOM 349 O PHE A 21 -1.920 3.984 1.823 1.00 0.00 O ATOM 350 CB PHE A 21 -0.649 0.967 2.267 1.00 0.00 C ATOM 351 CG PHE A 21 0.284 1.526 3.316 1.00 0.00 C ATOM 352 CD1 PHE A 21 -0.121 1.612 4.656 1.00 0.00 C ATOM 353 CD2 PHE A 21 1.558 1.956 2.945 1.00 0.00 C ATOM 354 CE1 PHE A 21 0.751 2.127 5.621 1.00 0.00 C ATOM 355 CE2 PHE A 21 2.434 2.469 3.911 1.00 0.00 C ATOM 356 CZ PHE A 21 2.030 2.556 5.248 1.00 0.00 C ATOM 0 H PHE A 21 -2.572 -0.165 1.387 1.00 0.00 H new ATOM 0 HA PHE A 21 -2.223 2.004 3.380 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -0.753 -0.110 2.398 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -0.231 1.128 1.273 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -1.108 1.280 4.943 1.00 0.00 H new ATOM 0 HD2 PHE A 21 1.869 1.894 1.913 1.00 0.00 H new ATOM 0 HE1 PHE A 21 0.438 2.193 6.652 1.00 0.00 H new ATOM 0 HE2 PHE A 21 3.422 2.798 3.623 1.00 0.00 H new ATOM 0 HZ PHE A 21 2.705 2.954 5.992 1.00 0.00 H new ATOM 366 N LEU A 22 -2.385 2.590 0.185 1.00 0.00 N ATOM 367 CA LEU A 22 -2.499 3.670 -0.835 1.00 0.00 C ATOM 368 C LEU A 22 -3.600 4.651 -0.432 1.00 0.00 C ATOM 369 O LEU A 22 -3.502 5.839 -0.674 1.00 0.00 O ATOM 370 CB LEU A 22 -2.853 2.941 -2.143 1.00 0.00 C ATOM 371 CG LEU A 22 -1.657 2.949 -3.120 1.00 0.00 C ATOM 372 CD1 LEU A 22 -0.363 2.437 -2.444 1.00 0.00 C ATOM 373 CD2 LEU A 22 -1.999 2.044 -4.308 1.00 0.00 C ATOM 0 H LEU A 22 -2.545 1.650 -0.178 1.00 0.00 H new ATOM 0 HA LEU A 22 -1.584 4.253 -0.938 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -3.142 1.913 -1.924 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -3.713 3.421 -2.610 1.00 0.00 H new ATOM 0 HG LEU A 22 -1.479 3.974 -3.445 1.00 0.00 H new ATOM 0 HD11 LEU A 22 0.456 2.458 -3.163 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -0.118 3.077 -1.596 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -0.514 1.415 -2.096 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -1.166 2.036 -5.011 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -2.183 1.030 -3.952 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -2.891 2.421 -4.808 1.00 0.00 H new ATOM 385 N GLU A 23 -4.642 4.161 0.197 1.00 0.00 N ATOM 386 CA GLU A 23 -5.743 5.068 0.635 1.00 0.00 C ATOM 387 C GLU A 23 -5.207 6.012 1.703 1.00 0.00 C ATOM 388 O GLU A 23 -5.526 7.185 1.732 1.00 0.00 O ATOM 389 CB GLU A 23 -6.832 4.157 1.197 1.00 0.00 C ATOM 390 CG GLU A 23 -7.625 3.541 0.045 1.00 0.00 C ATOM 391 CD GLU A 23 -8.539 2.441 0.587 1.00 0.00 C ATOM 392 OE1 GLU A 23 -9.130 2.652 1.633 1.00 0.00 O ATOM 393 OE2 GLU A 23 -8.633 1.408 -0.053 1.00 0.00 O ATOM 0 H GLU A 23 -4.775 3.175 0.424 1.00 0.00 H new ATOM 0 HA GLU A 23 -6.137 5.680 -0.177 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -6.385 3.371 1.806 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -7.497 4.725 1.847 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -8.217 4.308 -0.454 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -6.944 3.129 -0.700 1.00 0.00 H new ATOM 400 N THR A 24 -4.339 5.513 2.541 1.00 0.00 N ATOM 401 CA THR A 24 -3.703 6.378 3.575 1.00 0.00 C ATOM 402 C THR A 24 -2.329 6.760 3.034 1.00 0.00 C ATOM 403 O THR A 24 -1.315 6.638 3.694 1.00 0.00 O ATOM 404 CB THR A 24 -3.601 5.522 4.846 1.00 0.00 C ATOM 405 OG1 THR A 24 -2.962 6.274 5.867 1.00 0.00 O ATOM 406 CG2 THR A 24 -2.791 4.249 4.571 1.00 0.00 C ATOM 0 H THR A 24 -4.042 4.537 2.553 1.00 0.00 H new ATOM 0 HA THR A 24 -4.258 7.289 3.802 1.00 0.00 H new ATOM 0 HB THR A 24 -4.605 5.239 5.163 1.00 0.00 H new ATOM 0 HG1 THR A 24 -2.157 6.699 5.505 1.00 0.00 H new ATOM 0 HG21 THR A 24 -2.728 3.654 5.482 1.00 0.00 H new ATOM 0 HG22 THR A 24 -3.281 3.667 3.790 1.00 0.00 H new ATOM 0 HG23 THR A 24 -1.787 4.520 4.245 1.00 0.00 H new ATOM 414 N PHE A 25 -2.310 7.174 1.798 1.00 0.00 N ATOM 415 CA PHE A 25 -1.046 7.529 1.115 1.00 0.00 C ATOM 416 C PHE A 25 -1.376 8.467 -0.048 1.00 0.00 C ATOM 417 O PHE A 25 -0.756 8.438 -1.091 1.00 0.00 O ATOM 418 CB PHE A 25 -0.555 6.171 0.620 1.00 0.00 C ATOM 419 CG PHE A 25 0.704 6.245 -0.233 1.00 0.00 C ATOM 420 CD1 PHE A 25 1.545 7.370 -0.244 1.00 0.00 C ATOM 421 CD2 PHE A 25 1.017 5.142 -1.027 1.00 0.00 C ATOM 422 CE1 PHE A 25 2.686 7.381 -1.060 1.00 0.00 C ATOM 423 CE2 PHE A 25 2.149 5.146 -1.838 1.00 0.00 C ATOM 424 CZ PHE A 25 2.986 6.269 -1.860 1.00 0.00 C ATOM 0 H PHE A 25 -3.144 7.282 1.221 1.00 0.00 H new ATOM 0 HA PHE A 25 -0.306 8.040 1.731 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -0.363 5.529 1.480 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -1.348 5.698 0.040 1.00 0.00 H new ATOM 0 HD1 PHE A 25 1.314 8.225 0.374 1.00 0.00 H new ATOM 0 HD2 PHE A 25 0.374 4.274 -1.013 1.00 0.00 H new ATOM 0 HE1 PHE A 25 3.333 8.246 -1.072 1.00 0.00 H new ATOM 0 HE2 PHE A 25 2.381 4.286 -2.448 1.00 0.00 H new ATOM 0 HZ PHE A 25 3.861 6.278 -2.492 1.00 0.00 H new