USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 189 hydrogens (2 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 1 LYS N :NH3+ -101:sc= -0.154 (180deg=-1.4!) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0.129 USER MOD Single : A 16 LYS NZ :NH3+ -174:sc= 0.169 (180deg=0.149) USER MOD Single : A 17 LYS NZ :NH3+ -146:sc= -0.142 (180deg=-1.02) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -15.932 3.311 1.333 1.00 0.00 N ATOM 2 CA LYS A 1 -15.541 2.290 2.349 1.00 0.00 C ATOM 3 C LYS A 1 -14.682 1.200 1.701 1.00 0.00 C ATOM 4 O LYS A 1 -15.161 0.398 0.926 1.00 0.00 O ATOM 5 CB LYS A 1 -16.863 1.710 2.860 1.00 0.00 C ATOM 6 CG LYS A 1 -17.577 0.968 1.728 1.00 0.00 C ATOM 7 CD LYS A 1 -19.086 1.204 1.836 1.00 0.00 C ATOM 8 CE LYS A 1 -19.758 -0.025 2.454 1.00 0.00 C ATOM 9 NZ LYS A 1 -20.944 -0.288 1.592 1.00 0.00 N ATOM 0 H1 LYS A 1 -15.323 4.148 1.430 1.00 0.00 H new ATOM 0 H2 LYS A 1 -15.822 2.911 0.379 1.00 0.00 H new ATOM 0 H3 LYS A 1 -16.924 3.586 1.481 1.00 0.00 H new ATOM 0 HA LYS A 1 -14.948 2.717 3.158 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -16.675 1.030 3.691 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -17.498 2.510 3.240 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -17.212 1.317 0.762 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -17.360 -0.099 1.784 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -19.283 2.084 2.448 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -19.504 1.401 0.849 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -19.082 -0.880 2.467 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -20.054 0.164 3.486 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -21.458 -1.118 1.952 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -21.573 0.540 1.604 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -20.631 -0.471 0.617 1.00 0.00 H new ATOM 25 N TRP A 2 -13.414 1.170 2.011 1.00 0.00 N ATOM 26 CA TRP A 2 -12.524 0.134 1.412 1.00 0.00 C ATOM 27 C TRP A 2 -11.194 0.073 2.179 1.00 0.00 C ATOM 28 O TRP A 2 -11.172 -0.007 3.391 1.00 0.00 O ATOM 29 CB TRP A 2 -12.314 0.588 -0.036 1.00 0.00 C ATOM 30 CG TRP A 2 -11.997 -0.595 -0.900 1.00 0.00 C ATOM 31 CD1 TRP A 2 -10.787 -0.852 -1.450 1.00 0.00 C ATOM 32 CD2 TRP A 2 -12.876 -1.678 -1.329 1.00 0.00 C ATOM 33 NE1 TRP A 2 -10.866 -2.022 -2.183 1.00 0.00 N ATOM 34 CE2 TRP A 2 -12.132 -2.568 -2.141 1.00 0.00 C ATOM 35 CE3 TRP A 2 -14.232 -1.972 -1.096 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -12.712 -3.708 -2.701 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -14.818 -3.119 -1.658 1.00 0.00 C ATOM 38 CH2 TRP A 2 -14.060 -3.984 -2.459 1.00 0.00 C ATOM 0 H TRP A 2 -12.956 1.817 2.653 1.00 0.00 H new ATOM 0 HA TRP A 2 -12.951 -0.868 1.459 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -13.210 1.088 -0.403 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -11.502 1.313 -0.085 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -9.903 -0.242 -1.335 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -10.083 -2.431 -2.693 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -14.826 -1.312 -0.481 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -12.123 -4.372 -3.317 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -15.860 -3.335 -1.471 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -14.517 -4.863 -2.889 1.00 0.00 H new ATOM 49 N LYS A 3 -10.086 0.107 1.486 1.00 0.00 N ATOM 50 CA LYS A 3 -8.764 0.047 2.174 1.00 0.00 C ATOM 51 C LYS A 3 -7.693 0.697 1.297 1.00 0.00 C ATOM 52 O LYS A 3 -6.826 0.033 0.759 1.00 0.00 O ATOM 53 CB LYS A 3 -8.479 -1.444 2.338 1.00 0.00 C ATOM 54 CG LYS A 3 -8.241 -1.770 3.814 1.00 0.00 C ATOM 55 CD LYS A 3 -9.502 -2.400 4.407 1.00 0.00 C ATOM 56 CE LYS A 3 -9.228 -2.836 5.848 1.00 0.00 C ATOM 57 NZ LYS A 3 -10.551 -2.767 6.528 1.00 0.00 N ATOM 0 H LYS A 3 -10.040 0.174 0.469 1.00 0.00 H new ATOM 0 HA LYS A 3 -8.765 0.573 3.129 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -9.318 -2.027 1.959 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -7.605 -1.723 1.750 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -7.398 -2.454 3.915 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -7.983 -0.863 4.361 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -10.324 -1.685 4.383 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -9.808 -3.258 3.809 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -8.818 -3.845 5.884 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -8.502 -2.179 6.328 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -10.445 -3.052 7.523 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -10.914 -1.793 6.484 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -11.219 -3.407 6.053 1.00 0.00 H new ATOM 71 N LEU A 4 -7.752 1.987 1.139 1.00 0.00 N ATOM 72 CA LEU A 4 -6.747 2.682 0.286 1.00 0.00 C ATOM 73 C LEU A 4 -5.332 2.356 0.750 1.00 0.00 C ATOM 74 O LEU A 4 -4.375 2.518 0.020 1.00 0.00 O ATOM 75 CB LEU A 4 -7.047 4.169 0.450 1.00 0.00 C ATOM 76 CG LEU A 4 -8.266 4.534 -0.398 1.00 0.00 C ATOM 77 CD1 LEU A 4 -9.124 5.551 0.355 1.00 0.00 C ATOM 78 CD2 LEU A 4 -7.801 5.137 -1.725 1.00 0.00 C ATOM 0 H LEU A 4 -8.454 2.593 1.564 1.00 0.00 H new ATOM 0 HA LEU A 4 -6.808 2.370 -0.757 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -7.236 4.400 1.498 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -6.185 4.762 0.143 1.00 0.00 H new ATOM 0 HG LEU A 4 -8.855 3.638 -0.594 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -9.993 5.812 -0.249 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -9.455 5.119 1.300 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -8.537 6.448 0.552 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -8.669 5.398 -2.330 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -7.212 6.033 -1.531 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -7.190 4.410 -2.261 1.00 0.00 H new ATOM 90 N PHE A 5 -5.194 1.880 1.950 1.00 0.00 N ATOM 91 CA PHE A 5 -3.837 1.523 2.448 1.00 0.00 C ATOM 92 C PHE A 5 -3.346 0.274 1.719 1.00 0.00 C ATOM 93 O PHE A 5 -2.208 -0.131 1.848 1.00 0.00 O ATOM 94 CB PHE A 5 -4.010 1.243 3.939 1.00 0.00 C ATOM 95 CG PHE A 5 -2.651 1.104 4.582 1.00 0.00 C ATOM 96 CD1 PHE A 5 -1.693 2.112 4.417 1.00 0.00 C ATOM 97 CD2 PHE A 5 -2.345 -0.035 5.338 1.00 0.00 C ATOM 98 CE1 PHE A 5 -0.431 1.984 5.011 1.00 0.00 C ATOM 99 CE2 PHE A 5 -1.084 -0.162 5.932 1.00 0.00 C ATOM 100 CZ PHE A 5 -0.126 0.847 5.768 1.00 0.00 C ATOM 0 H PHE A 5 -5.957 1.722 2.608 1.00 0.00 H new ATOM 0 HA PHE A 5 -3.107 2.314 2.277 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -4.567 2.053 4.410 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -4.589 0.331 4.085 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -1.927 2.989 3.831 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -3.082 -0.815 5.462 1.00 0.00 H new ATOM 0 HE1 PHE A 5 0.307 2.763 4.885 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -0.849 -1.039 6.517 1.00 0.00 H new ATOM 0 HZ PHE A 5 0.847 0.748 6.225 1.00 0.00 H new ATOM 110 N LYS A 6 -4.205 -0.333 0.949 1.00 0.00 N ATOM 111 CA LYS A 6 -3.811 -1.551 0.199 1.00 0.00 C ATOM 112 C LYS A 6 -3.782 -1.249 -1.298 1.00 0.00 C ATOM 113 O LYS A 6 -3.287 -2.023 -2.093 1.00 0.00 O ATOM 114 CB LYS A 6 -4.894 -2.577 0.526 1.00 0.00 C ATOM 115 CG LYS A 6 -4.288 -3.978 0.494 1.00 0.00 C ATOM 116 CD LYS A 6 -5.407 -5.020 0.472 1.00 0.00 C ATOM 117 CE LYS A 6 -5.579 -5.618 1.870 1.00 0.00 C ATOM 118 NZ LYS A 6 -6.833 -6.418 1.792 1.00 0.00 N ATOM 0 H LYS A 6 -5.170 -0.033 0.808 1.00 0.00 H new ATOM 0 HA LYS A 6 -2.818 -1.911 0.470 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -5.318 -2.374 1.509 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.709 -2.504 -0.194 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -3.654 -4.091 -0.386 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -3.652 -4.130 1.366 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -6.340 -4.560 0.145 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -5.171 -5.807 -0.245 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -4.728 -6.243 2.140 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -5.654 -4.838 2.627 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -7.020 -6.861 2.714 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -7.627 -5.795 1.540 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -6.729 -7.157 1.068 1.00 0.00 H new ATOM 132 N LYS A 7 -4.298 -0.117 -1.683 1.00 0.00 N ATOM 133 CA LYS A 7 -4.292 0.256 -3.122 1.00 0.00 C ATOM 134 C LYS A 7 -3.266 1.364 -3.353 1.00 0.00 C ATOM 135 O LYS A 7 -2.798 1.582 -4.453 1.00 0.00 O ATOM 136 CB LYS A 7 -5.708 0.751 -3.411 1.00 0.00 C ATOM 137 CG LYS A 7 -5.805 1.162 -4.876 1.00 0.00 C ATOM 138 CD LYS A 7 -6.312 -0.021 -5.707 1.00 0.00 C ATOM 139 CE LYS A 7 -7.811 0.139 -5.975 1.00 0.00 C ATOM 140 NZ LYS A 7 -8.418 -1.156 -5.557 1.00 0.00 N ATOM 0 H LYS A 7 -4.725 0.568 -1.060 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.022 -0.574 -3.775 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.432 -0.034 -3.192 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -5.949 1.596 -2.767 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -6.481 2.011 -4.982 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.829 1.484 -5.240 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -5.768 -0.075 -6.650 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -6.125 -0.956 -5.178 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -8.227 0.971 -5.407 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -8.004 0.344 -7.028 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -9.446 -1.123 -5.711 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -8.008 -1.929 -6.119 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -8.224 -1.321 -4.549 1.00 0.00 H new ATOM 154 N ILE A 8 -2.908 2.049 -2.310 1.00 0.00 N ATOM 155 CA ILE A 8 -1.898 3.140 -2.431 1.00 0.00 C ATOM 156 C ILE A 8 -0.575 2.552 -2.941 1.00 0.00 C ATOM 157 O ILE A 8 -0.256 1.418 -2.652 1.00 0.00 O ATOM 158 CB ILE A 8 -1.753 3.696 -1.007 1.00 0.00 C ATOM 159 CG1 ILE A 8 -1.170 5.109 -1.065 1.00 0.00 C ATOM 160 CG2 ILE A 8 -0.826 2.799 -0.184 1.00 0.00 C ATOM 161 CD1 ILE A 8 -1.353 5.794 0.291 1.00 0.00 C ATOM 0 H ILE A 8 -3.272 1.902 -1.369 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.188 3.921 -3.133 1.00 0.00 H new ATOM 0 HB ILE A 8 -2.736 3.723 -0.536 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -0.112 5.067 -1.323 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -1.665 5.686 -1.846 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -0.730 3.202 0.824 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -1.243 1.793 -0.134 1.00 0.00 H new ATOM 0 HG23 ILE A 8 0.156 2.762 -0.655 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -0.937 6.801 0.249 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -2.415 5.849 0.530 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -0.837 5.220 1.061 1.00 0.00 H new ATOM 173 N PRO A 9 0.144 3.339 -3.695 1.00 0.00 N ATOM 174 CA PRO A 9 1.435 2.875 -4.263 1.00 0.00 C ATOM 175 C PRO A 9 2.507 2.755 -3.174 1.00 0.00 C ATOM 176 O PRO A 9 3.631 2.373 -3.437 1.00 0.00 O ATOM 177 CB PRO A 9 1.797 3.965 -5.266 1.00 0.00 C ATOM 178 CG PRO A 9 1.085 5.187 -4.782 1.00 0.00 C ATOM 179 CD PRO A 9 -0.166 4.719 -4.086 1.00 0.00 C ATOM 0 HA PRO A 9 1.365 1.886 -4.716 1.00 0.00 H new ATOM 0 HB2 PRO A 9 2.875 4.125 -5.304 1.00 0.00 H new ATOM 0 HB3 PRO A 9 1.479 3.696 -6.273 1.00 0.00 H new ATOM 0 HG2 PRO A 9 1.716 5.757 -4.100 1.00 0.00 H new ATOM 0 HG3 PRO A 9 0.840 5.846 -5.615 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -0.396 5.338 -3.219 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -1.031 4.762 -4.747 1.00 0.00 H new ATOM 187 N LYS A 10 2.176 3.075 -1.954 1.00 0.00 N ATOM 188 CA LYS A 10 3.188 2.970 -0.863 1.00 0.00 C ATOM 189 C LYS A 10 3.320 1.519 -0.401 1.00 0.00 C ATOM 190 O LYS A 10 4.257 1.152 0.280 1.00 0.00 O ATOM 191 CB LYS A 10 2.652 3.846 0.268 1.00 0.00 C ATOM 192 CG LYS A 10 3.823 4.414 1.071 1.00 0.00 C ATOM 193 CD LYS A 10 3.356 4.736 2.491 1.00 0.00 C ATOM 194 CE LYS A 10 3.477 3.485 3.364 1.00 0.00 C ATOM 195 NZ LYS A 10 4.799 3.611 4.039 1.00 0.00 N ATOM 0 H LYS A 10 1.254 3.403 -1.665 1.00 0.00 H new ATOM 0 HA LYS A 10 4.177 3.291 -1.190 1.00 0.00 H new ATOM 0 HB2 LYS A 10 2.050 4.657 -0.140 1.00 0.00 H new ATOM 0 HB3 LYS A 10 2.001 3.261 0.918 1.00 0.00 H new ATOM 0 HG2 LYS A 10 4.641 3.695 1.100 1.00 0.00 H new ATOM 0 HG3 LYS A 10 4.206 5.314 0.589 1.00 0.00 H new ATOM 0 HD2 LYS A 10 3.957 5.543 2.909 1.00 0.00 H new ATOM 0 HD3 LYS A 10 2.323 5.083 2.476 1.00 0.00 H new ATOM 0 HE2 LYS A 10 2.666 3.431 4.091 1.00 0.00 H new ATOM 0 HE3 LYS A 10 3.426 2.578 2.762 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 4.954 2.788 4.656 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 5.552 3.653 3.323 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 4.816 4.480 4.610 1.00 0.00 H new ATOM 209 N PHE A 11 2.387 0.692 -0.770 1.00 0.00 N ATOM 210 CA PHE A 11 2.452 -0.739 -0.355 1.00 0.00 C ATOM 211 C PHE A 11 3.684 -1.404 -0.963 1.00 0.00 C ATOM 212 O PHE A 11 4.408 -2.128 -0.311 1.00 0.00 O ATOM 213 CB PHE A 11 1.146 -1.366 -0.878 1.00 0.00 C ATOM 214 CG PHE A 11 1.359 -2.024 -2.228 1.00 0.00 C ATOM 215 CD1 PHE A 11 1.925 -3.303 -2.300 1.00 0.00 C ATOM 216 CD2 PHE A 11 0.986 -1.359 -3.402 1.00 0.00 C ATOM 217 CE1 PHE A 11 2.117 -3.915 -3.545 1.00 0.00 C ATOM 218 CE2 PHE A 11 1.176 -1.972 -4.646 1.00 0.00 C ATOM 219 CZ PHE A 11 1.742 -3.250 -4.718 1.00 0.00 C ATOM 0 H PHE A 11 1.580 0.942 -1.342 1.00 0.00 H new ATOM 0 HA PHE A 11 2.542 -0.863 0.724 1.00 0.00 H new ATOM 0 HB2 PHE A 11 0.782 -2.104 -0.164 1.00 0.00 H new ATOM 0 HB3 PHE A 11 0.378 -0.597 -0.962 1.00 0.00 H new ATOM 0 HD1 PHE A 11 2.213 -3.817 -1.395 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.551 -0.372 -3.348 1.00 0.00 H new ATOM 0 HE1 PHE A 11 2.555 -4.901 -3.600 1.00 0.00 H new ATOM 0 HE2 PHE A 11 0.886 -1.459 -5.551 1.00 0.00 H new ATOM 0 HZ PHE A 11 1.889 -3.723 -5.678 1.00 0.00 H new ATOM 229 N LEU A 12 3.913 -1.153 -2.209 1.00 0.00 N ATOM 230 CA LEU A 12 5.089 -1.753 -2.895 1.00 0.00 C ATOM 231 C LEU A 12 6.349 -0.963 -2.553 1.00 0.00 C ATOM 232 O LEU A 12 7.453 -1.468 -2.610 1.00 0.00 O ATOM 233 CB LEU A 12 4.770 -1.642 -4.384 1.00 0.00 C ATOM 234 CG LEU A 12 4.540 -0.174 -4.742 1.00 0.00 C ATOM 235 CD1 LEU A 12 5.738 0.347 -5.530 1.00 0.00 C ATOM 236 CD2 LEU A 12 3.277 -0.043 -5.594 1.00 0.00 C ATOM 0 H LEU A 12 3.333 -0.552 -2.794 1.00 0.00 H new ATOM 0 HA LEU A 12 5.269 -2.785 -2.594 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.591 -2.048 -4.975 1.00 0.00 H new ATOM 0 HB3 LEU A 12 3.884 -2.230 -4.623 1.00 0.00 H new ATOM 0 HG LEU A 12 4.420 0.407 -3.828 1.00 0.00 H new ATOM 0 HD11 LEU A 12 5.577 1.394 -5.787 1.00 0.00 H new ATOM 0 HD12 LEU A 12 6.639 0.257 -4.924 1.00 0.00 H new ATOM 0 HD13 LEU A 12 5.855 -0.237 -6.443 1.00 0.00 H new ATOM 0 HD21 LEU A 12 3.116 1.005 -5.847 1.00 0.00 H new ATOM 0 HD22 LEU A 12 3.393 -0.624 -6.509 1.00 0.00 H new ATOM 0 HD23 LEU A 12 2.420 -0.417 -5.034 1.00 0.00 H new ATOM 248 N HIS A 13 6.184 0.272 -2.190 1.00 0.00 N ATOM 249 CA HIS A 13 7.364 1.108 -1.832 1.00 0.00 C ATOM 250 C HIS A 13 8.204 0.390 -0.785 1.00 0.00 C ATOM 251 O HIS A 13 9.338 0.021 -1.017 1.00 0.00 O ATOM 252 CB HIS A 13 6.782 2.401 -1.261 1.00 0.00 C ATOM 253 CG HIS A 13 7.603 3.571 -1.732 1.00 0.00 C ATOM 254 ND1 HIS A 13 7.281 4.289 -2.873 1.00 0.00 N ATOM 255 CD2 HIS A 13 8.739 4.154 -1.230 1.00 0.00 C ATOM 256 CE1 HIS A 13 8.207 5.255 -3.018 1.00 0.00 C ATOM 257 NE2 HIS A 13 9.119 5.217 -2.043 1.00 0.00 N ATOM 0 H HIS A 13 5.282 0.744 -2.124 1.00 0.00 H new ATOM 0 HA HIS A 13 8.011 1.303 -2.687 1.00 0.00 H new ATOM 0 HB2 HIS A 13 5.746 2.518 -1.580 1.00 0.00 H new ATOM 0 HB3 HIS A 13 6.778 2.361 -0.172 1.00 0.00 H new ATOM 0 HD2 HIS A 13 9.259 3.836 -0.339 1.00 0.00 H new ATOM 0 HE1 HIS A 13 8.212 5.973 -3.824 1.00 0.00 H new ATOM 0 HE2 HIS A 13 9.922 5.835 -1.921 1.00 0.00 H new ATOM 265 N SER A 14 7.643 0.186 0.363 1.00 0.00 N ATOM 266 CA SER A 14 8.387 -0.514 1.448 1.00 0.00 C ATOM 267 C SER A 14 8.815 -1.906 0.980 1.00 0.00 C ATOM 268 O SER A 14 9.651 -2.548 1.586 1.00 0.00 O ATOM 269 CB SER A 14 7.401 -0.610 2.614 1.00 0.00 C ATOM 270 OG SER A 14 6.082 -0.752 2.105 1.00 0.00 O ATOM 0 H SER A 14 6.695 0.473 0.605 1.00 0.00 H new ATOM 0 HA SER A 14 9.296 0.015 1.734 1.00 0.00 H new ATOM 0 HB2 SER A 14 7.652 -1.461 3.248 1.00 0.00 H new ATOM 0 HB3 SER A 14 7.469 0.282 3.236 1.00 0.00 H new ATOM 0 HG SER A 14 5.449 -0.815 2.850 1.00 0.00 H new ATOM 276 N ALA A 15 8.253 -2.373 -0.099 1.00 0.00 N ATOM 277 CA ALA A 15 8.628 -3.722 -0.617 1.00 0.00 C ATOM 278 C ALA A 15 10.104 -3.742 -1.004 1.00 0.00 C ATOM 279 O ALA A 15 10.803 -4.715 -0.805 1.00 0.00 O ATOM 280 CB ALA A 15 7.750 -3.938 -1.851 1.00 0.00 C ATOM 0 H ALA A 15 7.549 -1.879 -0.647 1.00 0.00 H new ATOM 0 HA ALA A 15 8.480 -4.504 0.128 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.970 -4.912 -2.288 1.00 0.00 H new ATOM 0 HB2 ALA A 15 6.700 -3.898 -1.562 1.00 0.00 H new ATOM 0 HB3 ALA A 15 7.954 -3.157 -2.584 1.00 0.00 H new ATOM 286 N LYS A 16 10.571 -2.666 -1.553 1.00 0.00 N ATOM 287 CA LYS A 16 12.002 -2.584 -1.964 1.00 0.00 C ATOM 288 C LYS A 16 12.862 -2.136 -0.787 1.00 0.00 C ATOM 289 O LYS A 16 14.048 -2.394 -0.729 1.00 0.00 O ATOM 290 CB LYS A 16 12.033 -1.538 -3.078 1.00 0.00 C ATOM 291 CG LYS A 16 12.981 -1.995 -4.187 1.00 0.00 C ATOM 292 CD LYS A 16 13.792 -0.798 -4.686 1.00 0.00 C ATOM 293 CE LYS A 16 15.272 -1.010 -4.359 1.00 0.00 C ATOM 294 NZ LYS A 16 15.424 -0.545 -2.952 1.00 0.00 N ATOM 0 H LYS A 16 10.022 -1.827 -1.739 1.00 0.00 H new ATOM 0 HA LYS A 16 12.393 -3.546 -2.296 1.00 0.00 H new ATOM 0 HB2 LYS A 16 11.031 -1.391 -3.480 1.00 0.00 H new ATOM 0 HB3 LYS A 16 12.360 -0.578 -2.679 1.00 0.00 H new ATOM 0 HG2 LYS A 16 13.649 -2.771 -3.813 1.00 0.00 H new ATOM 0 HG3 LYS A 16 12.414 -2.432 -5.009 1.00 0.00 H new ATOM 0 HD2 LYS A 16 13.660 -0.679 -5.761 1.00 0.00 H new ATOM 0 HD3 LYS A 16 13.433 0.118 -4.217 1.00 0.00 H new ATOM 0 HE2 LYS A 16 15.553 -2.058 -4.461 1.00 0.00 H new ATOM 0 HE3 LYS A 16 15.911 -0.441 -5.034 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 16.430 -0.563 -2.687 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 15.060 0.426 -2.866 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 14.888 -1.173 -2.319 1.00 0.00 H new ATOM 308 N LYS A 17 12.267 -1.459 0.145 1.00 0.00 N ATOM 309 CA LYS A 17 13.035 -0.974 1.327 1.00 0.00 C ATOM 310 C LYS A 17 13.491 -2.153 2.180 1.00 0.00 C ATOM 311 O LYS A 17 14.521 -2.112 2.824 1.00 0.00 O ATOM 312 CB LYS A 17 12.055 -0.089 2.104 1.00 0.00 C ATOM 313 CG LYS A 17 12.830 0.847 3.033 1.00 0.00 C ATOM 314 CD LYS A 17 13.175 0.117 4.337 1.00 0.00 C ATOM 315 CE LYS A 17 11.956 0.112 5.262 1.00 0.00 C ATOM 316 NZ LYS A 17 11.808 1.522 5.722 1.00 0.00 N ATOM 0 H LYS A 17 11.276 -1.217 0.144 1.00 0.00 H new ATOM 0 HA LYS A 17 13.933 -0.427 1.040 1.00 0.00 H new ATOM 0 HB2 LYS A 17 11.447 0.492 1.411 1.00 0.00 H new ATOM 0 HB3 LYS A 17 11.372 -0.709 2.684 1.00 0.00 H new ATOM 0 HG2 LYS A 17 13.743 1.186 2.543 1.00 0.00 H new ATOM 0 HG3 LYS A 17 12.235 1.734 3.249 1.00 0.00 H new ATOM 0 HD2 LYS A 17 13.485 -0.906 4.122 1.00 0.00 H new ATOM 0 HD3 LYS A 17 14.015 0.608 4.829 1.00 0.00 H new ATOM 0 HE2 LYS A 17 11.064 -0.226 4.735 1.00 0.00 H new ATOM 0 HE3 LYS A 17 12.104 -0.564 6.105 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 11.450 1.533 6.698 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 12.732 1.997 5.687 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 11.138 2.021 5.102 1.00 0.00 H new ATOM 330 N PHE A 18 12.730 -3.200 2.187 1.00 0.00 N ATOM 331 CA PHE A 18 13.105 -4.392 3.000 1.00 0.00 C ATOM 332 C PHE A 18 13.060 -5.658 2.141 1.00 0.00 C ATOM 333 O PHE A 18 12.479 -6.653 2.528 1.00 0.00 O ATOM 334 CB PHE A 18 12.054 -4.459 4.109 1.00 0.00 C ATOM 335 CG PHE A 18 12.738 -4.503 5.457 1.00 0.00 C ATOM 336 CD1 PHE A 18 13.899 -5.267 5.630 1.00 0.00 C ATOM 337 CD2 PHE A 18 12.210 -3.781 6.535 1.00 0.00 C ATOM 338 CE1 PHE A 18 14.531 -5.309 6.880 1.00 0.00 C ATOM 339 CE2 PHE A 18 12.842 -3.823 7.784 1.00 0.00 C ATOM 340 CZ PHE A 18 14.003 -4.587 7.956 1.00 0.00 C ATOM 0 H PHE A 18 11.859 -3.289 1.664 1.00 0.00 H new ATOM 0 HA PHE A 18 14.117 -4.317 3.399 1.00 0.00 H new ATOM 0 HB2 PHE A 18 11.396 -3.592 4.052 1.00 0.00 H new ATOM 0 HB3 PHE A 18 11.429 -5.343 3.978 1.00 0.00 H new ATOM 0 HD1 PHE A 18 14.307 -5.824 4.800 1.00 0.00 H new ATOM 0 HD2 PHE A 18 11.315 -3.191 6.403 1.00 0.00 H new ATOM 0 HE1 PHE A 18 15.426 -5.899 7.013 1.00 0.00 H new ATOM 0 HE2 PHE A 18 12.434 -3.266 8.615 1.00 0.00 H new ATOM 0 HZ PHE A 18 14.491 -4.619 8.919 1.00 0.00 H new HETATM 350 N NH2 A 19 13.657 -5.662 0.981 1.00 0.00 N TER 353 NH2 A 19