USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 206 hydrogens (5 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 7 SER OG : rot 180:sc= -0.0696 USER MOD Set 1.2: A 8 SER OG : rot 101:sc= 0.00113 USER MOD Single : A 3 LYS NZ :NH3+ -157:sc= -0.0556 (180deg=-0.528) USER MOD Single : A 5 SER OG : rot 180:sc= -0.0878 USER MOD Single : A 6 LYS NZ :NH3+ -118:sc= -3.22 (180deg=-6.51!) USER MOD Single : A 19 MET CE :methyl -107:sc= -2.56 (180deg=-5.63!) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 1.815 -11.108 -4.345 1.00 0.00 C HETATM 2 O ACE A 1 1.166 -12.121 -4.187 1.00 0.00 O HETATM 3 CH3 ACE A 1 3.121 -11.130 -5.130 1.00 0.00 C HETATM 0 H1 ACE A 1 3.042 -10.461 -5.987 1.00 0.00 H new HETATM 0 H2 ACE A 1 3.937 -10.801 -4.487 1.00 0.00 H new HETATM 0 H3 ACE A 1 3.319 -12.144 -5.478 1.00 0.00 H new ATOM 7 N GLY A 1B 1.454 -9.953 -3.861 1.00 0.00 N ATOM 8 CA GLY A 1B 0.187 -9.831 -3.078 1.00 0.00 C ATOM 9 C GLY A 1B 0.345 -8.692 -2.089 1.00 0.00 C ATOM 10 O GLY A 1B -0.019 -7.572 -2.383 1.00 0.00 O ATOM 0 H GLY A 1B 1.980 -9.086 -3.972 1.00 0.00 H new ATOM 0 HA2 GLY A 1B -0.654 -9.641 -3.745 1.00 0.00 H new ATOM 0 HA3 GLY A 1B -0.026 -10.762 -2.553 1.00 0.00 H new ATOM 14 N GLY A 2 0.889 -8.994 -0.941 1.00 0.00 N ATOM 15 CA GLY A 2 1.087 -7.942 0.110 1.00 0.00 C ATOM 16 C GLY A 2 -0.253 -7.696 0.798 1.00 0.00 C ATOM 17 O GLY A 2 -0.397 -7.925 1.983 1.00 0.00 O ATOM 0 H GLY A 2 1.208 -9.927 -0.680 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.833 -8.266 0.836 1.00 0.00 H new ATOM 0 HA3 GLY A 2 1.458 -7.021 -0.339 1.00 0.00 H new ATOM 21 N LYS A 3 -1.194 -7.237 0.015 1.00 0.00 N ATOM 22 CA LYS A 3 -2.579 -6.938 0.499 1.00 0.00 C ATOM 23 C LYS A 3 -3.079 -7.974 1.506 1.00 0.00 C ATOM 24 O LYS A 3 -3.226 -7.707 2.682 1.00 0.00 O ATOM 25 CB LYS A 3 -3.529 -6.913 -0.710 1.00 0.00 C ATOM 26 CG LYS A 3 -3.259 -5.688 -1.585 1.00 0.00 C ATOM 27 CD LYS A 3 -4.176 -5.769 -2.826 1.00 0.00 C ATOM 28 CE LYS A 3 -4.068 -4.460 -3.622 1.00 0.00 C ATOM 29 NZ LYS A 3 -4.669 -3.350 -2.832 1.00 0.00 N ATOM 0 H LYS A 3 -1.055 -7.050 -0.978 1.00 0.00 H new ATOM 0 HA LYS A 3 -2.557 -5.973 1.004 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -3.401 -7.822 -1.298 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -4.563 -6.899 -0.366 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -3.454 -4.772 -1.027 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -2.212 -5.660 -1.887 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -3.887 -6.614 -3.452 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -5.208 -5.938 -2.519 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -3.023 -4.240 -3.842 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -4.581 -4.560 -4.579 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -4.954 -2.582 -3.473 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -5.503 -3.701 -2.319 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -3.970 -2.990 -2.151 1.00 0.00 H new ATOM 43 N TRP A 4 -3.302 -9.154 0.994 1.00 0.00 N ATOM 44 CA TRP A 4 -3.807 -10.300 1.816 1.00 0.00 C ATOM 45 C TRP A 4 -2.758 -10.802 2.816 1.00 0.00 C ATOM 46 O TRP A 4 -2.809 -11.915 3.297 1.00 0.00 O ATOM 47 CB TRP A 4 -4.229 -11.440 0.844 1.00 0.00 C ATOM 48 CG TRP A 4 -5.604 -11.998 1.251 1.00 0.00 C ATOM 49 CD1 TRP A 4 -6.826 -11.589 0.768 1.00 0.00 C ATOM 50 CD2 TRP A 4 -5.890 -12.995 2.156 1.00 0.00 C ATOM 51 NE1 TRP A 4 -7.810 -12.254 1.305 1.00 0.00 N ATOM 52 CE2 TRP A 4 -7.285 -13.109 2.147 1.00 0.00 C ATOM 53 CE3 TRP A 4 -5.141 -13.821 2.990 1.00 0.00 C ATOM 54 CZ2 TRP A 4 -7.915 -14.046 2.966 1.00 0.00 C ATOM 55 CZ3 TRP A 4 -5.771 -14.754 3.806 1.00 0.00 C ATOM 56 CH2 TRP A 4 -7.160 -14.868 3.796 1.00 0.00 C ATOM 0 H TRP A 4 -3.151 -9.381 0.011 1.00 0.00 H new ATOM 0 HA TRP A 4 -4.659 -9.965 2.408 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -4.269 -11.062 -0.177 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -3.485 -12.237 0.860 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -6.954 -10.810 0.031 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -8.803 -12.132 1.107 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -4.064 -13.736 3.003 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -8.991 -14.133 2.956 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -5.183 -15.392 4.449 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -7.649 -15.592 4.431 1.00 0.00 H new ATOM 67 N SER A 5 -1.798 -9.980 3.108 1.00 0.00 N ATOM 68 CA SER A 5 -0.724 -10.337 4.070 1.00 0.00 C ATOM 69 C SER A 5 -0.295 -9.064 4.798 1.00 0.00 C ATOM 70 O SER A 5 0.708 -9.060 5.486 1.00 0.00 O ATOM 71 CB SER A 5 0.443 -10.940 3.281 1.00 0.00 C ATOM 72 OG SER A 5 -0.083 -12.120 2.682 1.00 0.00 O ATOM 0 H SER A 5 -1.709 -9.046 2.708 1.00 0.00 H new ATOM 0 HA SER A 5 -1.066 -11.066 4.805 1.00 0.00 H new ATOM 0 HB2 SER A 5 0.809 -10.244 2.526 1.00 0.00 H new ATOM 0 HB3 SER A 5 1.283 -11.171 3.936 1.00 0.00 H new ATOM 0 HG SER A 5 0.617 -12.560 2.155 1.00 0.00 H new ATOM 78 N LYS A 6 -1.077 -8.025 4.627 1.00 0.00 N ATOM 79 CA LYS A 6 -0.803 -6.701 5.261 1.00 0.00 C ATOM 80 C LYS A 6 -0.254 -6.851 6.683 1.00 0.00 C ATOM 81 O LYS A 6 0.791 -6.336 7.028 1.00 0.00 O ATOM 82 CB LYS A 6 -2.122 -5.887 5.289 1.00 0.00 C ATOM 83 CG LYS A 6 -1.843 -4.401 5.626 1.00 0.00 C ATOM 84 CD LYS A 6 -1.582 -3.525 4.365 1.00 0.00 C ATOM 85 CE LYS A 6 -0.438 -4.044 3.445 1.00 0.00 C ATOM 86 NZ LYS A 6 -0.899 -5.193 2.602 1.00 0.00 N ATOM 0 H LYS A 6 -1.921 -8.044 4.055 1.00 0.00 H new ATOM 0 HA LYS A 6 -0.043 -6.185 4.674 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.619 -5.958 4.322 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -2.801 -6.311 6.029 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -2.693 -3.994 6.174 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -0.979 -4.341 6.287 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -2.501 -3.466 3.782 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -1.342 -2.511 4.686 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -0.089 -3.235 2.803 1.00 0.00 H new ATOM 0 HE3 LYS A 6 0.410 -4.355 4.055 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -0.341 -6.040 2.834 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -1.905 -5.379 2.789 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -0.771 -4.959 1.597 1.00 0.00 H new ATOM 100 N SER A 7 -0.983 -7.577 7.477 1.00 0.00 N ATOM 101 CA SER A 7 -0.568 -7.802 8.887 1.00 0.00 C ATOM 102 C SER A 7 0.868 -8.330 8.978 1.00 0.00 C ATOM 103 O SER A 7 1.664 -7.911 9.796 1.00 0.00 O ATOM 104 CB SER A 7 -1.546 -8.808 9.498 1.00 0.00 C ATOM 105 OG SER A 7 -1.597 -9.829 8.502 1.00 0.00 O ATOM 0 H SER A 7 -1.857 -8.029 7.208 1.00 0.00 H new ATOM 0 HA SER A 7 -0.589 -6.858 9.431 1.00 0.00 H new ATOM 0 HB2 SER A 7 -1.190 -9.191 10.455 1.00 0.00 H new ATOM 0 HB3 SER A 7 -2.526 -8.365 9.676 1.00 0.00 H new ATOM 0 HG SER A 7 -2.205 -10.540 8.794 1.00 0.00 H new ATOM 111 N SER A 8 1.157 -9.239 8.097 1.00 0.00 N ATOM 112 CA SER A 8 2.509 -9.856 8.074 1.00 0.00 C ATOM 113 C SER A 8 3.547 -8.852 7.641 1.00 0.00 C ATOM 114 O SER A 8 4.643 -8.769 8.163 1.00 0.00 O ATOM 115 CB SER A 8 2.442 -11.062 7.127 1.00 0.00 C ATOM 116 OG SER A 8 1.281 -11.742 7.600 1.00 0.00 O ATOM 0 H SER A 8 0.512 -9.585 7.387 1.00 0.00 H new ATOM 0 HA SER A 8 2.806 -10.187 9.069 1.00 0.00 H new ATOM 0 HB2 SER A 8 2.342 -10.758 6.085 1.00 0.00 H new ATOM 0 HB3 SER A 8 3.335 -11.684 7.193 1.00 0.00 H new ATOM 0 HG SER A 8 0.523 -11.542 7.013 1.00 0.00 H new ATOM 122 N VAL A 9 3.117 -8.107 6.680 1.00 0.00 N ATOM 123 CA VAL A 9 3.973 -7.040 6.087 1.00 0.00 C ATOM 124 C VAL A 9 4.373 -6.026 7.170 1.00 0.00 C ATOM 125 O VAL A 9 5.444 -5.451 7.154 1.00 0.00 O ATOM 126 CB VAL A 9 3.147 -6.397 4.932 1.00 0.00 C ATOM 127 CG1 VAL A 9 3.898 -5.213 4.326 1.00 0.00 C ATOM 128 CG2 VAL A 9 2.939 -7.440 3.808 1.00 0.00 C ATOM 0 H VAL A 9 2.189 -8.187 6.265 1.00 0.00 H new ATOM 0 HA VAL A 9 4.907 -7.435 5.687 1.00 0.00 H new ATOM 0 HB VAL A 9 2.194 -6.063 5.342 1.00 0.00 H new ATOM 0 HG11 VAL A 9 3.304 -4.779 3.522 1.00 0.00 H new ATOM 0 HG12 VAL A 9 4.073 -4.461 5.095 1.00 0.00 H new ATOM 0 HG13 VAL A 9 4.854 -5.554 3.928 1.00 0.00 H new ATOM 0 HG21 VAL A 9 2.362 -6.993 2.999 1.00 0.00 H new ATOM 0 HG22 VAL A 9 3.908 -7.762 3.427 1.00 0.00 H new ATOM 0 HG23 VAL A 9 2.401 -8.301 4.205 1.00 0.00 H new ATOM 138 N ILE A 10 3.465 -5.849 8.081 1.00 0.00 N ATOM 139 CA ILE A 10 3.691 -4.893 9.215 1.00 0.00 C ATOM 140 C ILE A 10 4.328 -5.568 10.439 1.00 0.00 C ATOM 141 O ILE A 10 5.069 -4.964 11.186 1.00 0.00 O ATOM 142 CB ILE A 10 2.308 -4.264 9.556 1.00 0.00 C ATOM 143 CG1 ILE A 10 1.757 -3.583 8.264 1.00 0.00 C ATOM 144 CG2 ILE A 10 2.477 -3.195 10.670 1.00 0.00 C ATOM 145 CD1 ILE A 10 0.312 -3.090 8.474 1.00 0.00 C ATOM 0 H ILE A 10 2.564 -6.326 8.097 1.00 0.00 H new ATOM 0 HA ILE A 10 4.404 -4.124 8.918 1.00 0.00 H new ATOM 0 HB ILE A 10 1.620 -5.033 9.908 1.00 0.00 H new ATOM 0 HG12 ILE A 10 2.396 -2.743 7.990 1.00 0.00 H new ATOM 0 HG13 ILE A 10 1.787 -4.290 7.435 1.00 0.00 H new ATOM 0 HG21 ILE A 10 1.507 -2.758 10.905 1.00 0.00 H new ATOM 0 HG22 ILE A 10 2.890 -3.663 11.564 1.00 0.00 H new ATOM 0 HG23 ILE A 10 3.153 -2.413 10.324 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -0.048 -2.619 7.559 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -0.328 -3.936 8.724 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.289 -2.365 9.288 1.00 0.00 H new ATOM 157 N GLY A 11 4.029 -6.816 10.636 1.00 0.00 N ATOM 158 CA GLY A 11 4.631 -7.511 11.817 1.00 0.00 C ATOM 159 C GLY A 11 6.077 -7.866 11.557 1.00 0.00 C ATOM 160 O GLY A 11 6.887 -7.837 12.456 1.00 0.00 O ATOM 0 H GLY A 11 3.411 -7.380 10.052 1.00 0.00 H new ATOM 0 HA2 GLY A 11 4.563 -6.869 12.695 1.00 0.00 H new ATOM 0 HA3 GLY A 11 4.065 -8.416 12.039 1.00 0.00 H new ATOM 164 N TRP A 12 6.375 -8.194 10.328 1.00 0.00 N ATOM 165 CA TRP A 12 7.780 -8.562 9.988 1.00 0.00 C ATOM 166 C TRP A 12 8.778 -7.477 10.378 1.00 0.00 C ATOM 167 O TRP A 12 9.670 -7.715 11.163 1.00 0.00 O ATOM 168 CB TRP A 12 7.921 -8.803 8.497 1.00 0.00 C ATOM 169 CG TRP A 12 8.519 -10.170 8.323 1.00 0.00 C ATOM 170 CD1 TRP A 12 7.856 -11.214 7.785 1.00 0.00 C ATOM 171 CD2 TRP A 12 9.779 -10.618 8.619 1.00 0.00 C ATOM 172 NE1 TRP A 12 8.587 -12.281 7.703 1.00 0.00 N ATOM 173 CE2 TRP A 12 9.761 -11.959 8.200 1.00 0.00 C ATOM 174 CE3 TRP A 12 10.932 -10.067 9.198 1.00 0.00 C ATOM 175 CZ2 TRP A 12 10.893 -12.745 8.354 1.00 0.00 C ATOM 176 CZ3 TRP A 12 12.057 -10.871 9.343 1.00 0.00 C ATOM 177 CH2 TRP A 12 12.042 -12.200 8.924 1.00 0.00 C ATOM 0 H TRP A 12 5.714 -8.223 9.552 1.00 0.00 H new ATOM 0 HA TRP A 12 8.000 -9.467 10.553 1.00 0.00 H new ATOM 0 HB2 TRP A 12 6.951 -8.742 8.004 1.00 0.00 H new ATOM 0 HB3 TRP A 12 8.558 -8.044 8.043 1.00 0.00 H new ATOM 0 HD1 TRP A 12 6.828 -11.166 7.458 1.00 0.00 H new ATOM 0 HE1 TRP A 12 8.308 -13.188 7.328 1.00 0.00 H new ATOM 0 HE3 TRP A 12 10.945 -9.038 9.525 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 10.884 -13.776 8.033 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 12.953 -10.461 9.785 1.00 0.00 H new ATOM 0 HH2 TRP A 12 12.925 -12.811 9.042 1.00 0.00 H new ATOM 188 N PRO A 13 8.641 -6.294 9.850 1.00 0.00 N ATOM 189 CA PRO A 13 9.490 -5.148 10.257 1.00 0.00 C ATOM 190 C PRO A 13 9.559 -5.067 11.789 1.00 0.00 C ATOM 191 O PRO A 13 10.494 -4.495 12.301 1.00 0.00 O ATOM 192 CB PRO A 13 8.852 -3.904 9.569 1.00 0.00 C ATOM 193 CG PRO A 13 7.428 -4.412 9.261 1.00 0.00 C ATOM 194 CD PRO A 13 7.691 -5.843 8.802 1.00 0.00 C ATOM 0 HA PRO A 13 10.531 -5.235 9.944 1.00 0.00 H new ATOM 0 HB2 PRO A 13 8.843 -3.033 10.225 1.00 0.00 H new ATOM 0 HB3 PRO A 13 9.388 -3.616 8.665 1.00 0.00 H new ATOM 0 HG2 PRO A 13 6.784 -4.378 10.140 1.00 0.00 H new ATOM 0 HG3 PRO A 13 6.942 -3.818 8.487 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.782 -6.445 8.780 1.00 0.00 H new ATOM 0 HD3 PRO A 13 8.125 -5.885 7.803 1.00 0.00 H new ATOM 202 N ALA A 14 8.594 -5.623 12.489 1.00 0.00 N ATOM 203 CA ALA A 14 8.657 -5.561 13.985 1.00 0.00 C ATOM 204 C ALA A 14 9.407 -6.804 14.502 1.00 0.00 C ATOM 205 O ALA A 14 10.165 -6.760 15.450 1.00 0.00 O ATOM 206 CB ALA A 14 7.247 -5.562 14.566 1.00 0.00 C ATOM 0 H ALA A 14 7.784 -6.106 12.099 1.00 0.00 H new ATOM 0 HA ALA A 14 9.172 -4.650 14.288 1.00 0.00 H new ATOM 0 HB1 ALA A 14 7.302 -5.517 15.654 1.00 0.00 H new ATOM 0 HB2 ALA A 14 6.700 -4.696 14.194 1.00 0.00 H new ATOM 0 HB3 ALA A 14 6.731 -6.474 14.266 1.00 0.00 H new ATOM 212 N VAL A 15 9.151 -7.889 13.819 1.00 0.00 N ATOM 213 CA VAL A 15 9.751 -9.214 14.140 1.00 0.00 C ATOM 214 C VAL A 15 11.255 -9.188 13.904 1.00 0.00 C ATOM 215 O VAL A 15 12.028 -9.616 14.740 1.00 0.00 O ATOM 216 CB VAL A 15 9.030 -10.286 13.245 1.00 0.00 C ATOM 217 CG1 VAL A 15 9.760 -10.649 11.947 1.00 0.00 C ATOM 218 CG2 VAL A 15 8.833 -11.561 14.005 1.00 0.00 C ATOM 0 H VAL A 15 8.522 -7.908 13.016 1.00 0.00 H new ATOM 0 HA VAL A 15 9.610 -9.465 15.191 1.00 0.00 H new ATOM 0 HB VAL A 15 8.088 -9.809 12.975 1.00 0.00 H new ATOM 0 HG11 VAL A 15 9.183 -11.395 11.401 1.00 0.00 H new ATOM 0 HG12 VAL A 15 9.873 -9.757 11.332 1.00 0.00 H new ATOM 0 HG13 VAL A 15 10.744 -11.054 12.184 1.00 0.00 H new ATOM 0 HG21 VAL A 15 8.332 -12.290 13.368 1.00 0.00 H new ATOM 0 HG22 VAL A 15 9.802 -11.954 14.314 1.00 0.00 H new ATOM 0 HG23 VAL A 15 8.221 -11.368 14.886 1.00 0.00 H new ATOM 228 N ARG A 16 11.636 -8.679 12.766 1.00 0.00 N ATOM 229 CA ARG A 16 13.094 -8.607 12.441 1.00 0.00 C ATOM 230 C ARG A 16 13.663 -7.673 13.473 1.00 0.00 C ATOM 231 O ARG A 16 14.737 -7.853 14.009 1.00 0.00 O ATOM 232 CB ARG A 16 13.318 -8.008 11.041 1.00 0.00 C ATOM 233 CG ARG A 16 14.668 -8.533 10.535 1.00 0.00 C ATOM 234 CD ARG A 16 14.886 -8.163 9.067 1.00 0.00 C ATOM 235 NE ARG A 16 16.157 -8.836 8.662 1.00 0.00 N ATOM 236 CZ ARG A 16 16.808 -8.480 7.592 1.00 0.00 C ATOM 237 NH1 ARG A 16 16.148 -8.174 6.510 1.00 0.00 N ATOM 238 NH2 ARG A 16 18.109 -8.451 7.665 1.00 0.00 N ATOM 0 H ARG A 16 11.009 -8.312 12.050 1.00 0.00 H new ATOM 0 HA ARG A 16 13.557 -9.594 12.447 1.00 0.00 H new ATOM 0 HB2 ARG A 16 12.514 -8.299 10.365 1.00 0.00 H new ATOM 0 HB3 ARG A 16 13.320 -6.919 11.084 1.00 0.00 H new ATOM 0 HG2 ARG A 16 15.473 -8.119 11.141 1.00 0.00 H new ATOM 0 HG3 ARG A 16 14.707 -9.616 10.650 1.00 0.00 H new ATOM 0 HD2 ARG A 16 14.052 -8.499 8.451 1.00 0.00 H new ATOM 0 HD3 ARG A 16 14.959 -7.083 8.943 1.00 0.00 H new ATOM 0 HE ARG A 16 16.524 -9.593 9.238 1.00 0.00 H new ATOM 0 HH11 ARG A 16 15.129 -8.214 6.506 1.00 0.00 H new ATOM 0 HH12 ARG A 16 16.651 -7.894 5.668 1.00 0.00 H new ATOM 0 HH21 ARG A 16 18.577 -8.701 8.536 1.00 0.00 H new ATOM 0 HH22 ARG A 16 18.660 -8.178 6.851 1.00 0.00 H new ATOM 252 N GLU A 17 12.861 -6.684 13.719 1.00 0.00 N ATOM 253 CA GLU A 17 13.276 -5.664 14.724 1.00 0.00 C ATOM 254 C GLU A 17 13.225 -6.238 16.149 1.00 0.00 C ATOM 255 O GLU A 17 13.579 -5.567 17.097 1.00 0.00 O ATOM 256 CB GLU A 17 12.350 -4.454 14.598 1.00 0.00 C ATOM 257 CG GLU A 17 12.832 -3.481 13.467 1.00 0.00 C ATOM 258 CD GLU A 17 14.200 -2.805 13.755 1.00 0.00 C ATOM 259 OE1 GLU A 17 14.724 -2.953 14.850 1.00 0.00 O ATOM 260 OE2 GLU A 17 14.678 -2.151 12.843 1.00 0.00 O ATOM 0 H GLU A 17 11.952 -6.534 13.281 1.00 0.00 H new ATOM 0 HA GLU A 17 14.307 -5.365 14.532 1.00 0.00 H new ATOM 0 HB2 GLU A 17 11.336 -4.791 14.383 1.00 0.00 H new ATOM 0 HB3 GLU A 17 12.314 -3.921 15.548 1.00 0.00 H new ATOM 0 HG2 GLU A 17 12.902 -4.035 12.531 1.00 0.00 H new ATOM 0 HG3 GLU A 17 12.079 -2.706 13.323 1.00 0.00 H new ATOM 267 N ARG A 18 12.793 -7.463 16.277 1.00 0.00 N ATOM 268 CA ARG A 18 12.710 -8.111 17.615 1.00 0.00 C ATOM 269 C ARG A 18 13.958 -8.980 17.615 1.00 0.00 C ATOM 270 O ARG A 18 14.895 -8.803 18.370 1.00 0.00 O ATOM 271 CB ARG A 18 11.422 -8.984 17.707 1.00 0.00 C ATOM 272 CG ARG A 18 11.262 -9.584 19.121 1.00 0.00 C ATOM 273 CD ARG A 18 10.632 -8.553 20.074 1.00 0.00 C ATOM 274 NE ARG A 18 9.236 -8.304 19.609 1.00 0.00 N ATOM 275 CZ ARG A 18 8.311 -7.972 20.462 1.00 0.00 C ATOM 276 NH1 ARG A 18 7.616 -8.908 21.043 1.00 0.00 N ATOM 277 NH2 ARG A 18 8.118 -6.709 20.700 1.00 0.00 N ATOM 0 H ARG A 18 12.490 -8.050 15.499 1.00 0.00 H new ATOM 0 HA ARG A 18 12.660 -7.416 18.453 1.00 0.00 H new ATOM 0 HB2 ARG A 18 10.549 -8.378 17.464 1.00 0.00 H new ATOM 0 HB3 ARG A 18 11.468 -9.786 16.970 1.00 0.00 H new ATOM 0 HG2 ARG A 18 10.637 -10.476 19.076 1.00 0.00 H new ATOM 0 HG3 ARG A 18 12.234 -9.895 19.503 1.00 0.00 H new ATOM 0 HD2 ARG A 18 10.634 -8.927 21.098 1.00 0.00 H new ATOM 0 HD3 ARG A 18 11.207 -7.627 20.072 1.00 0.00 H new ATOM 0 HE ARG A 18 9.006 -8.394 18.619 1.00 0.00 H new ATOM 0 HH11 ARG A 18 7.800 -9.888 20.827 1.00 0.00 H new ATOM 0 HH12 ARG A 18 6.888 -8.661 21.714 1.00 0.00 H new ATOM 0 HH21 ARG A 18 8.685 -6.008 20.223 1.00 0.00 H new ATOM 0 HH22 ARG A 18 7.400 -6.419 21.364 1.00 0.00 H new ATOM 291 N MET A 19 13.903 -9.910 16.704 1.00 0.00 N ATOM 292 CA MET A 19 14.987 -10.887 16.503 1.00 0.00 C ATOM 293 C MET A 19 16.361 -10.257 16.451 1.00 0.00 C ATOM 294 O MET A 19 17.282 -10.847 16.976 1.00 0.00 O ATOM 295 CB MET A 19 14.660 -11.662 15.198 1.00 0.00 C ATOM 296 CG MET A 19 13.485 -12.647 15.441 1.00 0.00 C ATOM 297 SD MET A 19 13.175 -13.906 14.172 1.00 0.00 S ATOM 298 CE MET A 19 11.827 -13.134 13.241 1.00 0.00 C ATOM 0 H MET A 19 13.114 -10.030 16.069 1.00 0.00 H new ATOM 0 HA MET A 19 15.031 -11.560 17.359 1.00 0.00 H new ATOM 0 HB2 MET A 19 14.399 -10.961 14.406 1.00 0.00 H new ATOM 0 HB3 MET A 19 15.540 -12.210 14.861 1.00 0.00 H new ATOM 0 HG2 MET A 19 13.665 -13.159 16.386 1.00 0.00 H new ATOM 0 HG3 MET A 19 12.574 -12.061 15.564 1.00 0.00 H new ATOM 0 HE1 MET A 19 10.892 -13.649 13.460 1.00 0.00 H new ATOM 0 HE2 MET A 19 11.740 -12.086 13.528 1.00 0.00 H new ATOM 0 HE3 MET A 19 12.037 -13.201 12.174 1.00 0.00 H new ATOM 308 N ARG A 20 16.470 -9.099 15.850 1.00 0.00 N ATOM 309 CA ARG A 20 17.823 -8.442 15.786 1.00 0.00 C ATOM 310 C ARG A 20 18.351 -8.434 17.233 1.00 0.00 C ATOM 311 O ARG A 20 19.421 -8.944 17.488 1.00 0.00 O ATOM 312 CB ARG A 20 17.682 -6.996 15.228 1.00 0.00 C ATOM 313 CG ARG A 20 19.110 -6.498 14.877 1.00 0.00 C ATOM 314 CD ARG A 20 19.065 -5.155 14.124 1.00 0.00 C ATOM 315 NE ARG A 20 18.613 -4.084 15.058 1.00 0.00 N ATOM 316 CZ ARG A 20 18.601 -2.841 14.653 1.00 0.00 C ATOM 317 NH1 ARG A 20 19.704 -2.144 14.699 1.00 0.00 N ATOM 318 NH2 ARG A 20 17.485 -2.338 14.214 1.00 0.00 N ATOM 0 H ARG A 20 15.706 -8.586 15.410 1.00 0.00 H new ATOM 0 HA ARG A 20 18.509 -8.970 15.124 1.00 0.00 H new ATOM 0 HB2 ARG A 20 17.043 -6.985 14.345 1.00 0.00 H new ATOM 0 HB3 ARG A 20 17.217 -6.342 15.966 1.00 0.00 H new ATOM 0 HG2 ARG A 20 19.693 -6.386 15.791 1.00 0.00 H new ATOM 0 HG3 ARG A 20 19.617 -7.244 14.265 1.00 0.00 H new ATOM 0 HD2 ARG A 20 20.051 -4.915 13.726 1.00 0.00 H new ATOM 0 HD3 ARG A 20 18.386 -5.223 13.274 1.00 0.00 H new ATOM 0 HE ARG A 20 18.316 -4.319 16.005 1.00 0.00 H new ATOM 0 HH11 ARG A 20 20.562 -2.570 15.048 1.00 0.00 H new ATOM 0 HH12 ARG A 20 19.707 -1.173 14.386 1.00 0.00 H new ATOM 0 HH21 ARG A 20 16.642 -2.911 14.191 1.00 0.00 H new ATOM 0 HH22 ARG A 20 17.453 -1.370 13.893 1.00 0.00 H new ATOM 332 N ARG A 21 17.598 -7.849 18.133 1.00 0.00 N ATOM 333 CA ARG A 21 18.054 -7.835 19.584 1.00 0.00 C ATOM 334 C ARG A 21 18.628 -9.230 20.010 1.00 0.00 C ATOM 335 O ARG A 21 19.792 -9.357 20.333 1.00 0.00 O ATOM 336 CB ARG A 21 16.843 -7.463 20.504 1.00 0.00 C ATOM 337 CG ARG A 21 17.313 -7.445 22.004 1.00 0.00 C ATOM 338 CD ARG A 21 16.218 -6.936 22.989 1.00 0.00 C ATOM 339 NE ARG A 21 16.118 -5.441 22.935 1.00 0.00 N ATOM 340 CZ ARG A 21 16.299 -4.729 24.021 1.00 0.00 C ATOM 341 NH1 ARG A 21 17.484 -4.685 24.554 1.00 0.00 N ATOM 342 NH2 ARG A 21 15.293 -4.086 24.544 1.00 0.00 N ATOM 0 H ARG A 21 16.708 -7.388 17.946 1.00 0.00 H new ATOM 0 HA ARG A 21 18.846 -7.094 19.690 1.00 0.00 H new ATOM 0 HB2 ARG A 21 16.446 -6.487 20.224 1.00 0.00 H new ATOM 0 HB3 ARG A 21 16.037 -8.185 20.373 1.00 0.00 H new ATOM 0 HG2 ARG A 21 17.614 -8.452 22.295 1.00 0.00 H new ATOM 0 HG3 ARG A 21 18.195 -6.811 22.093 1.00 0.00 H new ATOM 0 HD2 ARG A 21 15.256 -7.380 22.734 1.00 0.00 H new ATOM 0 HD3 ARG A 21 16.457 -7.254 24.004 1.00 0.00 H new ATOM 0 HE ARG A 21 15.909 -4.977 22.051 1.00 0.00 H new ATOM 0 HH11 ARG A 21 18.255 -5.199 24.127 1.00 0.00 H new ATOM 0 HH12 ARG A 21 17.643 -4.136 25.399 1.00 0.00 H new ATOM 0 HH21 ARG A 21 14.372 -4.139 24.109 1.00 0.00 H new ATOM 0 HH22 ARG A 21 15.427 -3.530 25.389 1.00 0.00 H new ATOM 356 N ALA A 22 17.779 -10.226 20.011 1.00 0.00 N ATOM 357 CA ALA A 22 18.118 -11.630 20.371 1.00 0.00 C ATOM 358 C ALA A 22 19.393 -12.140 19.677 1.00 0.00 C ATOM 359 O ALA A 22 20.230 -12.787 20.281 1.00 0.00 O ATOM 360 CB ALA A 22 16.883 -12.468 19.982 1.00 0.00 C ATOM 0 H ALA A 22 16.798 -10.107 19.758 1.00 0.00 H new ATOM 0 HA ALA A 22 18.343 -11.707 21.435 1.00 0.00 H new ATOM 0 HB1 ALA A 22 17.065 -13.516 20.221 1.00 0.00 H new ATOM 0 HB2 ALA A 22 16.014 -12.115 20.537 1.00 0.00 H new ATOM 0 HB3 ALA A 22 16.696 -12.366 18.913 1.00 0.00 H new ATOM 366 N GLU A 23 19.488 -11.816 18.421 1.00 0.00 N ATOM 367 CA GLU A 23 20.661 -12.237 17.595 1.00 0.00 C ATOM 368 C GLU A 23 20.971 -11.284 16.414 1.00 0.00 C ATOM 369 O GLU A 23 20.553 -11.502 15.292 1.00 0.00 O ATOM 370 CB GLU A 23 20.373 -13.687 17.094 1.00 0.00 C ATOM 371 CG GLU A 23 18.922 -13.852 16.567 1.00 0.00 C ATOM 372 CD GLU A 23 18.711 -15.309 16.130 1.00 0.00 C ATOM 373 OE1 GLU A 23 19.023 -16.182 16.925 1.00 0.00 O ATOM 374 OE2 GLU A 23 18.241 -15.464 15.018 1.00 0.00 O ATOM 0 H GLU A 23 18.791 -11.267 17.918 1.00 0.00 H new ATOM 0 HA GLU A 23 21.557 -12.200 18.214 1.00 0.00 H new ATOM 0 HB2 GLU A 23 21.076 -13.941 16.301 1.00 0.00 H new ATOM 0 HB3 GLU A 23 20.543 -14.391 17.909 1.00 0.00 H new ATOM 0 HG2 GLU A 23 18.206 -13.585 17.345 1.00 0.00 H new ATOM 0 HG3 GLU A 23 18.747 -13.178 15.728 1.00 0.00 H new ATOM 381 N PRO A 24 21.711 -10.238 16.697 1.00 0.00 N ATOM 382 CA PRO A 24 22.212 -9.277 15.686 1.00 0.00 C ATOM 383 C PRO A 24 23.488 -9.798 14.996 1.00 0.00 C ATOM 384 O PRO A 24 23.995 -10.870 15.277 1.00 0.00 O ATOM 385 CB PRO A 24 22.421 -7.973 16.475 1.00 0.00 C ATOM 386 CG PRO A 24 23.090 -8.569 17.727 1.00 0.00 C ATOM 387 CD PRO A 24 22.188 -9.783 18.040 1.00 0.00 C ATOM 0 HA PRO A 24 21.519 -9.123 14.859 1.00 0.00 H new ATOM 0 HB2 PRO A 24 23.059 -7.260 15.953 1.00 0.00 H new ATOM 0 HB3 PRO A 24 21.486 -7.459 16.699 1.00 0.00 H new ATOM 0 HG2 PRO A 24 24.120 -8.868 17.534 1.00 0.00 H new ATOM 0 HG3 PRO A 24 23.114 -7.857 18.552 1.00 0.00 H new ATOM 0 HD2 PRO A 24 22.741 -10.569 18.554 1.00 0.00 H new ATOM 0 HD3 PRO A 24 21.355 -9.505 18.686 1.00 0.00 H new ATOM 395 N ALA A 25 23.978 -8.985 14.105 1.00 0.00 N ATOM 396 CA ALA A 25 25.212 -9.320 13.330 1.00 0.00 C ATOM 397 C ALA A 25 26.457 -9.207 14.222 1.00 0.00 C ATOM 398 O ALA A 25 27.340 -8.404 14.003 1.00 0.00 O ATOM 399 CB ALA A 25 25.308 -8.352 12.141 1.00 0.00 C ATOM 0 H ALA A 25 23.568 -8.080 13.873 1.00 0.00 H new ATOM 0 HA ALA A 25 25.159 -10.347 12.970 1.00 0.00 H new ATOM 0 HB1 ALA A 25 26.202 -8.577 11.560 1.00 0.00 H new ATOM 0 HB2 ALA A 25 24.427 -8.463 11.509 1.00 0.00 H new ATOM 0 HB3 ALA A 25 25.363 -7.328 12.509 1.00 0.00 H new HETATM 405 N NH2 A 26 26.574 -9.998 15.246 1.00 0.00 N TER 408 NH2 A 26