USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=5 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+ -126:sc= -0.288 (180deg=-3.33!) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 162:sc= 0 (180deg=-0.00618) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ -151:sc= 0.0104 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ -129:sc= 0 (180deg=-0.0307) 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 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -13.017 5.064 -2.025 1.00 0.00 N ATOM 2 CA LYS A 1 -13.689 4.039 -1.174 1.00 0.00 C ATOM 3 C LYS A 1 -13.647 2.674 -1.862 1.00 0.00 C ATOM 4 O LYS A 1 -14.472 2.365 -2.698 1.00 0.00 O ATOM 5 CB LYS A 1 -15.132 4.522 -1.032 1.00 0.00 C ATOM 6 CG LYS A 1 -15.211 5.576 0.074 1.00 0.00 C ATOM 7 CD LYS A 1 -15.194 6.973 -0.549 1.00 0.00 C ATOM 8 CE LYS A 1 -13.809 7.598 -0.360 1.00 0.00 C ATOM 9 NZ LYS A 1 -14.000 8.650 0.677 1.00 0.00 N ATOM 0 H1 LYS A 1 -12.281 5.547 -1.471 1.00 0.00 H new ATOM 0 H2 LYS A 1 -12.582 4.601 -2.848 1.00 0.00 H new ATOM 0 H3 LYS A 1 -13.719 5.760 -2.350 1.00 0.00 H new ATOM 0 HA LYS A 1 -13.202 3.924 -0.206 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -15.480 4.943 -1.975 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -15.786 3.683 -0.796 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -16.121 5.438 0.658 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -14.372 5.462 0.760 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -15.436 6.913 -1.610 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -15.955 7.600 -0.084 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -13.081 6.854 -0.038 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -13.438 8.025 -1.292 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -13.093 9.124 0.862 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -14.693 9.348 0.340 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -14.347 8.213 1.555 1.00 0.00 H new ATOM 25 N TRP A 2 -12.691 1.857 -1.517 1.00 0.00 N ATOM 26 CA TRP A 2 -12.594 0.513 -2.153 1.00 0.00 C ATOM 27 C TRP A 2 -11.910 -0.467 -1.191 1.00 0.00 C ATOM 28 O TRP A 2 -12.345 -0.649 -0.072 1.00 0.00 O ATOM 29 CB TRP A 2 -11.753 0.742 -3.411 1.00 0.00 C ATOM 30 CG TRP A 2 -11.961 -0.384 -4.373 1.00 0.00 C ATOM 31 CD1 TRP A 2 -12.993 -1.258 -4.342 1.00 0.00 C ATOM 32 CD2 TRP A 2 -11.134 -0.768 -5.510 1.00 0.00 C ATOM 33 NE1 TRP A 2 -12.854 -2.153 -5.388 1.00 0.00 N ATOM 34 CE2 TRP A 2 -11.723 -1.893 -6.136 1.00 0.00 C ATOM 35 CE3 TRP A 2 -9.943 -0.255 -6.053 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -11.150 -2.487 -7.261 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -9.364 -0.851 -7.186 1.00 0.00 C ATOM 38 CH2 TRP A 2 -9.967 -1.964 -7.789 1.00 0.00 C ATOM 0 H TRP A 2 -11.973 2.062 -0.822 1.00 0.00 H new ATOM 0 HA TRP A 2 -13.565 0.082 -2.395 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -12.031 1.687 -3.878 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -10.698 0.815 -3.146 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -13.795 -1.257 -3.619 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -13.507 -2.912 -5.583 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -9.470 0.602 -5.597 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -11.618 -3.345 -7.720 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -8.449 -0.449 -7.595 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -9.517 -2.416 -8.661 1.00 0.00 H new ATOM 49 N LYS A 3 -10.842 -1.094 -1.604 1.00 0.00 N ATOM 50 CA LYS A 3 -10.144 -2.045 -0.696 1.00 0.00 C ATOM 51 C LYS A 3 -8.687 -1.612 -0.526 1.00 0.00 C ATOM 52 O LYS A 3 -7.798 -2.428 -0.385 1.00 0.00 O ATOM 53 CB LYS A 3 -10.226 -3.400 -1.398 1.00 0.00 C ATOM 54 CG LYS A 3 -11.657 -3.933 -1.312 1.00 0.00 C ATOM 55 CD LYS A 3 -12.188 -4.210 -2.721 1.00 0.00 C ATOM 56 CE LYS A 3 -13.293 -5.266 -2.650 1.00 0.00 C ATOM 57 NZ LYS A 3 -12.578 -6.572 -2.687 1.00 0.00 N ATOM 0 H LYS A 3 -10.424 -0.989 -2.529 1.00 0.00 H new ATOM 0 HA LYS A 3 -10.590 -2.082 0.298 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -9.926 -3.300 -2.441 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -9.536 -4.104 -0.934 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -11.680 -4.846 -0.718 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -12.296 -3.208 -0.808 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -12.575 -3.292 -3.162 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -11.379 -4.557 -3.365 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -13.880 -5.163 -1.737 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -13.985 -5.171 -3.487 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -13.209 -7.323 -2.342 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -12.290 -6.783 -3.664 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -11.734 -6.523 -2.081 1.00 0.00 H new ATOM 71 N LEU A 4 -8.439 -0.330 -0.546 1.00 0.00 N ATOM 72 CA LEU A 4 -7.040 0.162 -0.394 1.00 0.00 C ATOM 73 C LEU A 4 -6.616 0.081 1.062 1.00 0.00 C ATOM 74 O LEU A 4 -5.459 -0.111 1.378 1.00 0.00 O ATOM 75 CB LEU A 4 -7.055 1.621 -0.868 1.00 0.00 C ATOM 76 CG LEU A 4 -7.961 1.774 -2.092 1.00 0.00 C ATOM 77 CD1 LEU A 4 -9.138 2.687 -1.742 1.00 0.00 C ATOM 78 CD2 LEU A 4 -7.161 2.400 -3.236 1.00 0.00 C ATOM 0 H LEU A 4 -9.145 0.397 -0.661 1.00 0.00 H new ATOM 0 HA LEU A 4 -6.335 -0.436 -0.971 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -7.406 2.268 -0.064 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -6.042 1.941 -1.115 1.00 0.00 H new ATOM 0 HG LEU A 4 -8.334 0.796 -2.395 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -9.784 2.797 -2.613 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -9.706 2.250 -0.921 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -8.763 3.666 -1.443 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -7.802 2.511 -4.110 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -6.793 3.379 -2.929 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -6.317 1.757 -3.484 1.00 0.00 H new ATOM 90 N PHE A 5 -7.547 0.212 1.949 1.00 0.00 N ATOM 91 CA PHE A 5 -7.205 0.127 3.391 1.00 0.00 C ATOM 92 C PHE A 5 -6.709 -1.282 3.715 1.00 0.00 C ATOM 93 O PHE A 5 -6.189 -1.541 4.782 1.00 0.00 O ATOM 94 CB PHE A 5 -8.505 0.432 4.133 1.00 0.00 C ATOM 95 CG PHE A 5 -8.187 1.194 5.395 1.00 0.00 C ATOM 96 CD1 PHE A 5 -7.478 0.568 6.427 1.00 0.00 C ATOM 97 CD2 PHE A 5 -8.593 2.527 5.532 1.00 0.00 C ATOM 98 CE1 PHE A 5 -7.175 1.274 7.597 1.00 0.00 C ATOM 99 CE2 PHE A 5 -8.291 3.233 6.703 1.00 0.00 C ATOM 100 CZ PHE A 5 -7.581 2.607 7.735 1.00 0.00 C ATOM 0 H PHE A 5 -8.533 0.375 1.743 1.00 0.00 H new ATOM 0 HA PHE A 5 -6.415 0.821 3.677 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -9.171 1.017 3.499 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -9.026 -0.494 4.375 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -7.165 -0.460 6.320 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -9.139 3.010 4.735 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -6.628 0.791 8.393 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -8.606 4.261 6.810 1.00 0.00 H new ATOM 0 HZ PHE A 5 -7.347 3.152 8.637 1.00 0.00 H new ATOM 110 N LYS A 6 -6.864 -2.190 2.792 1.00 0.00 N ATOM 111 CA LYS A 6 -6.405 -3.583 3.020 1.00 0.00 C ATOM 112 C LYS A 6 -5.325 -3.941 2.002 1.00 0.00 C ATOM 113 O LYS A 6 -4.459 -4.757 2.246 1.00 0.00 O ATOM 114 CB LYS A 6 -7.653 -4.434 2.804 1.00 0.00 C ATOM 115 CG LYS A 6 -7.285 -5.904 2.937 1.00 0.00 C ATOM 116 CD LYS A 6 -7.432 -6.595 1.580 1.00 0.00 C ATOM 117 CE LYS A 6 -8.814 -7.251 1.484 1.00 0.00 C ATOM 118 NZ LYS A 6 -8.608 -8.673 1.885 1.00 0.00 N ATOM 0 H LYS A 6 -7.293 -2.022 1.882 1.00 0.00 H new ATOM 0 HA LYS A 6 -5.973 -3.733 4.009 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -8.418 -4.171 3.534 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -8.074 -4.240 1.817 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -6.261 -6.002 3.297 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -7.929 -6.385 3.673 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -7.306 -5.870 0.776 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -6.652 -7.347 1.457 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -9.529 -6.757 2.142 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -9.212 -7.182 0.471 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -9.515 -9.181 1.842 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -7.929 -9.121 1.238 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -8.237 -8.710 2.856 1.00 0.00 H new ATOM 132 N LYS A 7 -5.378 -3.317 0.865 1.00 0.00 N ATOM 133 CA LYS A 7 -4.368 -3.581 -0.199 1.00 0.00 C ATOM 134 C LYS A 7 -3.249 -2.539 -0.116 1.00 0.00 C ATOM 135 O LYS A 7 -2.288 -2.587 -0.856 1.00 0.00 O ATOM 136 CB LYS A 7 -5.154 -3.453 -1.513 1.00 0.00 C ATOM 137 CG LYS A 7 -4.233 -2.987 -2.648 1.00 0.00 C ATOM 138 CD LYS A 7 -5.059 -2.739 -3.913 1.00 0.00 C ATOM 139 CE LYS A 7 -6.003 -1.554 -3.690 1.00 0.00 C ATOM 140 NZ LYS A 7 -7.256 -1.922 -4.407 1.00 0.00 N ATOM 0 H LYS A 7 -6.086 -2.625 0.620 1.00 0.00 H new ATOM 0 HA LYS A 7 -3.892 -4.558 -0.109 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -5.601 -4.413 -1.771 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -5.972 -2.744 -1.386 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -3.713 -2.074 -2.356 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.469 -3.740 -2.842 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.399 -2.536 -4.756 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -5.633 -3.631 -4.165 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -6.189 -1.391 -2.628 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.578 -0.631 -4.085 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -7.737 -1.059 -4.730 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -7.024 -2.517 -5.228 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -7.882 -2.448 -3.764 1.00 0.00 H new ATOM 154 N ILE A 8 -3.369 -1.600 0.780 1.00 0.00 N ATOM 155 CA ILE A 8 -2.312 -0.559 0.907 1.00 0.00 C ATOM 156 C ILE A 8 -0.943 -1.228 1.042 1.00 0.00 C ATOM 157 O ILE A 8 -0.620 -1.785 2.071 1.00 0.00 O ATOM 158 CB ILE A 8 -2.667 0.219 2.173 1.00 0.00 C ATOM 159 CG1 ILE A 8 -1.557 1.226 2.478 1.00 0.00 C ATOM 160 CG2 ILE A 8 -2.812 -0.749 3.347 1.00 0.00 C ATOM 161 CD1 ILE A 8 -1.944 2.594 1.913 1.00 0.00 C ATOM 0 H ILE A 8 -4.151 -1.508 1.428 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.263 0.097 0.038 1.00 0.00 H new ATOM 0 HB ILE A 8 -3.608 0.747 2.022 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -1.400 1.296 3.554 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -0.617 0.892 2.039 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -3.065 -0.192 4.249 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -3.602 -1.468 3.131 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -1.872 -1.279 3.500 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -1.154 3.314 2.129 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -2.079 2.517 0.834 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -2.874 2.927 2.373 1.00 0.00 H new ATOM 173 N PRO A 9 -0.188 -1.160 -0.018 1.00 0.00 N ATOM 174 CA PRO A 9 1.153 -1.775 -0.039 1.00 0.00 C ATOM 175 C PRO A 9 2.188 -0.818 0.562 1.00 0.00 C ATOM 176 O PRO A 9 3.037 -0.295 -0.131 1.00 0.00 O ATOM 177 CB PRO A 9 1.408 -1.996 -1.526 1.00 0.00 C ATOM 178 CG PRO A 9 0.558 -0.985 -2.241 1.00 0.00 C ATOM 179 CD PRO A 9 -0.512 -0.507 -1.287 1.00 0.00 C ATOM 0 HA PRO A 9 1.221 -2.694 0.544 1.00 0.00 H new ATOM 0 HB2 PRO A 9 2.462 -1.860 -1.766 1.00 0.00 H new ATOM 0 HB3 PRO A 9 1.141 -3.011 -1.822 1.00 0.00 H new ATOM 0 HG2 PRO A 9 1.168 -0.147 -2.579 1.00 0.00 H new ATOM 0 HG3 PRO A 9 0.106 -1.428 -3.128 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -0.501 0.579 -1.189 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -1.507 -0.785 -1.634 1.00 0.00 H new ATOM 187 N LYS A 10 2.123 -0.584 1.847 1.00 0.00 N ATOM 188 CA LYS A 10 3.103 0.342 2.484 1.00 0.00 C ATOM 189 C LYS A 10 4.354 -0.419 2.915 1.00 0.00 C ATOM 190 O LYS A 10 5.423 0.142 3.041 1.00 0.00 O ATOM 191 CB LYS A 10 2.376 0.927 3.694 1.00 0.00 C ATOM 192 CG LYS A 10 2.133 2.419 3.466 1.00 0.00 C ATOM 193 CD LYS A 10 2.909 3.227 4.506 1.00 0.00 C ATOM 194 CE LYS A 10 1.924 3.906 5.461 1.00 0.00 C ATOM 195 NZ LYS A 10 1.384 5.074 4.704 1.00 0.00 N ATOM 0 H LYS A 10 1.436 -0.993 2.480 1.00 0.00 H new ATOM 0 HA LYS A 10 3.435 1.122 1.799 1.00 0.00 H new ATOM 0 HB2 LYS A 10 1.428 0.412 3.847 1.00 0.00 H new ATOM 0 HB3 LYS A 10 2.969 0.777 4.596 1.00 0.00 H new ATOM 0 HG2 LYS A 10 2.449 2.700 2.462 1.00 0.00 H new ATOM 0 HG3 LYS A 10 1.068 2.640 3.539 1.00 0.00 H new ATOM 0 HD2 LYS A 10 3.581 2.574 5.063 1.00 0.00 H new ATOM 0 HD3 LYS A 10 3.529 3.976 4.013 1.00 0.00 H new ATOM 0 HE2 LYS A 10 1.126 3.224 5.754 1.00 0.00 H new ATOM 0 HE3 LYS A 10 2.421 4.226 6.377 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 1.471 5.933 5.283 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 1.922 5.195 3.822 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 0.382 4.908 4.479 1.00 0.00 H new ATOM 209 N PHE A 11 4.231 -1.695 3.124 1.00 0.00 N ATOM 210 CA PHE A 11 5.422 -2.494 3.528 1.00 0.00 C ATOM 211 C PHE A 11 6.321 -2.690 2.316 1.00 0.00 C ATOM 212 O PHE A 11 7.532 -2.712 2.413 1.00 0.00 O ATOM 213 CB PHE A 11 4.872 -3.832 4.026 1.00 0.00 C ATOM 214 CG PHE A 11 5.454 -4.140 5.387 1.00 0.00 C ATOM 215 CD1 PHE A 11 5.615 -3.115 6.327 1.00 0.00 C ATOM 216 CD2 PHE A 11 5.834 -5.450 5.707 1.00 0.00 C ATOM 217 CE1 PHE A 11 6.155 -3.400 7.588 1.00 0.00 C ATOM 218 CE2 PHE A 11 6.373 -5.733 6.969 1.00 0.00 C ATOM 219 CZ PHE A 11 6.534 -4.708 7.908 1.00 0.00 C ATOM 0 H PHE A 11 3.362 -2.221 3.034 1.00 0.00 H new ATOM 0 HA PHE A 11 6.015 -2.007 4.302 1.00 0.00 H new ATOM 0 HB2 PHE A 11 3.784 -3.791 4.084 1.00 0.00 H new ATOM 0 HB3 PHE A 11 5.124 -4.626 3.323 1.00 0.00 H new ATOM 0 HD1 PHE A 11 5.323 -2.105 6.080 1.00 0.00 H new ATOM 0 HD2 PHE A 11 5.712 -6.241 4.982 1.00 0.00 H new ATOM 0 HE1 PHE A 11 6.279 -2.609 8.313 1.00 0.00 H new ATOM 0 HE2 PHE A 11 6.664 -6.743 7.217 1.00 0.00 H new ATOM 0 HZ PHE A 11 6.951 -4.927 8.880 1.00 0.00 H new ATOM 229 N LEU A 12 5.725 -2.805 1.170 1.00 0.00 N ATOM 230 CA LEU A 12 6.517 -2.970 -0.079 1.00 0.00 C ATOM 231 C LEU A 12 7.017 -1.603 -0.526 1.00 0.00 C ATOM 232 O LEU A 12 8.009 -1.473 -1.219 1.00 0.00 O ATOM 233 CB LEU A 12 5.540 -3.554 -1.098 1.00 0.00 C ATOM 234 CG LEU A 12 5.903 -5.014 -1.357 1.00 0.00 C ATOM 235 CD1 LEU A 12 5.872 -5.788 -0.039 1.00 0.00 C ATOM 236 CD2 LEU A 12 4.895 -5.627 -2.331 1.00 0.00 C ATOM 0 H LEU A 12 4.713 -2.792 1.040 1.00 0.00 H new ATOM 0 HA LEU A 12 7.386 -3.616 0.046 1.00 0.00 H new ATOM 0 HB2 LEU A 12 4.519 -3.481 -0.725 1.00 0.00 H new ATOM 0 HB3 LEU A 12 5.581 -2.986 -2.027 1.00 0.00 H new ATOM 0 HG LEU A 12 6.903 -5.068 -1.788 1.00 0.00 H new ATOM 0 HD11 LEU A 12 6.131 -6.831 -0.223 1.00 0.00 H new ATOM 0 HD12 LEU A 12 6.591 -5.353 0.656 1.00 0.00 H new ATOM 0 HD13 LEU A 12 4.872 -5.733 0.392 1.00 0.00 H new ATOM 0 HD21 LEU A 12 5.155 -6.669 -2.515 1.00 0.00 H new ATOM 0 HD22 LEU A 12 3.895 -5.573 -1.901 1.00 0.00 H new ATOM 0 HD23 LEU A 12 4.916 -5.076 -3.271 1.00 0.00 H new ATOM 248 N HIS A 13 6.330 -0.584 -0.108 1.00 0.00 N ATOM 249 CA HIS A 13 6.733 0.803 -0.467 1.00 0.00 C ATOM 250 C HIS A 13 8.017 1.163 0.274 1.00 0.00 C ATOM 251 O HIS A 13 8.783 2.005 -0.149 1.00 0.00 O ATOM 252 CB HIS A 13 5.569 1.683 -0.004 1.00 0.00 C ATOM 253 CG HIS A 13 5.632 3.014 -0.700 1.00 0.00 C ATOM 254 ND1 HIS A 13 6.018 4.172 -0.042 1.00 0.00 N ATOM 255 CD2 HIS A 13 5.355 3.391 -1.991 1.00 0.00 C ATOM 256 CE1 HIS A 13 5.962 5.181 -0.930 1.00 0.00 C ATOM 257 NE2 HIS A 13 5.563 4.760 -2.134 1.00 0.00 N ATOM 0 H HIS A 13 5.495 -0.651 0.475 1.00 0.00 H new ATOM 0 HA HIS A 13 6.929 0.928 -1.532 1.00 0.00 H new ATOM 0 HB2 HIS A 13 4.620 1.192 -0.222 1.00 0.00 H new ATOM 0 HB3 HIS A 13 5.614 1.824 1.076 1.00 0.00 H new ATOM 0 HD2 HIS A 13 5.026 2.726 -2.776 1.00 0.00 H new ATOM 0 HE1 HIS A 13 6.209 6.206 -0.698 1.00 0.00 H new ATOM 0 HE2 HIS A 13 5.438 5.321 -2.977 1.00 0.00 H new ATOM 265 N SER A 14 8.253 0.514 1.375 1.00 0.00 N ATOM 266 CA SER A 14 9.489 0.786 2.164 1.00 0.00 C ATOM 267 C SER A 14 10.644 -0.060 1.631 1.00 0.00 C ATOM 268 O SER A 14 11.798 0.181 1.925 1.00 0.00 O ATOM 269 CB SER A 14 9.145 0.384 3.597 1.00 0.00 C ATOM 270 OG SER A 14 8.337 1.393 4.188 1.00 0.00 O ATOM 0 H SER A 14 7.640 -0.200 1.768 1.00 0.00 H new ATOM 0 HA SER A 14 9.800 1.829 2.101 1.00 0.00 H new ATOM 0 HB2 SER A 14 8.617 -0.570 3.602 1.00 0.00 H new ATOM 0 HB3 SER A 14 10.057 0.247 4.177 1.00 0.00 H new ATOM 0 HG SER A 14 8.113 1.137 5.107 1.00 0.00 H new ATOM 276 N ALA A 15 10.334 -1.051 0.848 1.00 0.00 N ATOM 277 CA ALA A 15 11.400 -1.927 0.284 1.00 0.00 C ATOM 278 C ALA A 15 12.121 -1.204 -0.846 1.00 0.00 C ATOM 279 O ALA A 15 13.328 -1.266 -0.975 1.00 0.00 O ATOM 280 CB ALA A 15 10.665 -3.162 -0.240 1.00 0.00 C ATOM 0 H ALA A 15 9.383 -1.295 0.571 1.00 0.00 H new ATOM 0 HA ALA A 15 12.156 -2.194 1.023 1.00 0.00 H new ATOM 0 HB1 ALA A 15 11.384 -3.857 -0.672 1.00 0.00 H new ATOM 0 HB2 ALA A 15 10.139 -3.648 0.582 1.00 0.00 H new ATOM 0 HB3 ALA A 15 9.947 -2.862 -1.003 1.00 0.00 H new ATOM 286 N LYS A 16 11.385 -0.509 -1.653 1.00 0.00 N ATOM 287 CA LYS A 16 12.012 0.242 -2.778 1.00 0.00 C ATOM 288 C LYS A 16 12.575 1.561 -2.257 1.00 0.00 C ATOM 289 O LYS A 16 13.420 2.182 -2.871 1.00 0.00 O ATOM 290 CB LYS A 16 10.883 0.492 -3.779 1.00 0.00 C ATOM 291 CG LYS A 16 11.098 -0.381 -5.017 1.00 0.00 C ATOM 292 CD LYS A 16 10.957 0.472 -6.279 1.00 0.00 C ATOM 293 CE LYS A 16 12.260 0.416 -7.079 1.00 0.00 C ATOM 294 NZ LYS A 16 12.085 1.406 -8.179 1.00 0.00 N ATOM 0 H LYS A 16 10.371 -0.424 -1.587 1.00 0.00 H new ATOM 0 HA LYS A 16 12.835 -0.304 -3.238 1.00 0.00 H new ATOM 0 HB2 LYS A 16 9.920 0.263 -3.322 1.00 0.00 H new ATOM 0 HB3 LYS A 16 10.860 1.544 -4.062 1.00 0.00 H new ATOM 0 HG2 LYS A 16 12.087 -0.839 -4.984 1.00 0.00 H new ATOM 0 HG3 LYS A 16 10.371 -1.193 -5.032 1.00 0.00 H new ATOM 0 HD2 LYS A 16 10.129 0.108 -6.887 1.00 0.00 H new ATOM 0 HD3 LYS A 16 10.726 1.503 -6.010 1.00 0.00 H new ATOM 0 HE2 LYS A 16 13.117 0.669 -6.454 1.00 0.00 H new ATOM 0 HE3 LYS A 16 12.437 -0.584 -7.474 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 12.940 1.423 -8.770 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 11.267 1.137 -8.762 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 11.925 2.350 -7.774 1.00 0.00 H new ATOM 308 N LYS A 17 12.108 1.981 -1.120 1.00 0.00 N ATOM 309 CA LYS A 17 12.599 3.256 -0.525 1.00 0.00 C ATOM 310 C LYS A 17 13.871 3.002 0.290 1.00 0.00 C ATOM 311 O LYS A 17 14.437 3.905 0.874 1.00 0.00 O ATOM 312 CB LYS A 17 11.460 3.727 0.380 1.00 0.00 C ATOM 313 CG LYS A 17 11.659 5.202 0.736 1.00 0.00 C ATOM 314 CD LYS A 17 10.301 5.905 0.754 1.00 0.00 C ATOM 315 CE LYS A 17 10.190 6.773 2.008 1.00 0.00 C ATOM 316 NZ LYS A 17 10.319 8.173 1.516 1.00 0.00 N ATOM 0 H LYS A 17 11.401 1.494 -0.570 1.00 0.00 H new ATOM 0 HA LYS A 17 12.853 4.000 -1.280 1.00 0.00 H new ATOM 0 HB2 LYS A 17 10.503 3.591 -0.123 1.00 0.00 H new ATOM 0 HB3 LYS A 17 11.431 3.125 1.288 1.00 0.00 H new ATOM 0 HG2 LYS A 17 12.141 5.291 1.710 1.00 0.00 H new ATOM 0 HG3 LYS A 17 12.318 5.678 0.010 1.00 0.00 H new ATOM 0 HD2 LYS A 17 10.187 6.521 -0.138 1.00 0.00 H new ATOM 0 HD3 LYS A 17 9.498 5.168 0.737 1.00 0.00 H new ATOM 0 HE2 LYS A 17 9.237 6.618 2.513 1.00 0.00 H new ATOM 0 HE3 LYS A 17 10.974 6.532 2.726 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 10.253 8.831 2.319 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 11.239 8.292 1.046 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 9.555 8.375 0.839 1.00 0.00 H new ATOM 330 N PHE A 18 14.324 1.778 0.333 1.00 0.00 N ATOM 331 CA PHE A 18 15.557 1.462 1.109 1.00 0.00 C ATOM 332 C PHE A 18 16.589 0.780 0.206 1.00 0.00 C ATOM 333 O PHE A 18 17.592 1.366 -0.149 1.00 0.00 O ATOM 334 CB PHE A 18 15.094 0.508 2.210 1.00 0.00 C ATOM 335 CG PHE A 18 15.163 1.206 3.548 1.00 0.00 C ATOM 336 CD1 PHE A 18 16.366 1.234 4.264 1.00 0.00 C ATOM 337 CD2 PHE A 18 14.022 1.825 4.072 1.00 0.00 C ATOM 338 CE1 PHE A 18 16.427 1.882 5.505 1.00 0.00 C ATOM 339 CE2 PHE A 18 14.083 2.472 5.312 1.00 0.00 C ATOM 340 CZ PHE A 18 15.285 2.500 6.028 1.00 0.00 C ATOM 0 H PHE A 18 13.892 0.982 -0.137 1.00 0.00 H new ATOM 0 HA PHE A 18 16.032 2.355 1.515 1.00 0.00 H new ATOM 0 HB2 PHE A 18 14.074 0.177 2.013 1.00 0.00 H new ATOM 0 HB3 PHE A 18 15.722 -0.383 2.221 1.00 0.00 H new ATOM 0 HD1 PHE A 18 17.246 0.756 3.860 1.00 0.00 H new ATOM 0 HD2 PHE A 18 13.094 1.803 3.519 1.00 0.00 H new ATOM 0 HE1 PHE A 18 17.355 1.905 6.058 1.00 0.00 H new ATOM 0 HE2 PHE A 18 13.203 2.949 5.716 1.00 0.00 H new ATOM 0 HZ PHE A 18 15.332 2.999 6.985 1.00 0.00 H new HETATM 350 N NH2 A 19 16.379 -0.447 -0.189 1.00 0.00 N TER 353 NH2 A 19