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+ 138:sc= -0.549 (180deg=-2.14!) 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+ -120:sc= 0 (180deg=-0.0329) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 HIS : no HD1:sc= -0.0616 X(o=-0.062,f=-0.21) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ -149:sc= -0.688 (180deg=-3.02!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 10.583 3.287 4.865 1.00 0.00 N ATOM 2 CA LYS A 1 11.854 3.709 4.208 1.00 0.00 C ATOM 3 C LYS A 1 12.659 2.478 3.781 1.00 0.00 C ATOM 4 O LYS A 1 13.869 2.522 3.675 1.00 0.00 O ATOM 5 CB LYS A 1 12.609 4.499 5.279 1.00 0.00 C ATOM 6 CG LYS A 1 12.606 5.989 4.924 1.00 0.00 C ATOM 7 CD LYS A 1 11.416 6.671 5.601 1.00 0.00 C ATOM 8 CE LYS A 1 11.920 7.546 6.755 1.00 0.00 C ATOM 9 NZ LYS A 1 11.031 7.240 7.916 1.00 0.00 N ATOM 0 H1 LYS A 1 10.409 3.883 5.699 1.00 0.00 H new ATOM 0 H2 LYS A 1 9.795 3.390 4.195 1.00 0.00 H new ATOM 0 H3 LYS A 1 10.658 2.293 5.160 1.00 0.00 H new ATOM 0 HA LYS A 1 11.680 4.303 3.311 1.00 0.00 H new ATOM 0 HB2 LYS A 1 12.143 4.347 6.252 1.00 0.00 H new ATOM 0 HB3 LYS A 1 13.634 4.136 5.356 1.00 0.00 H new ATOM 0 HG2 LYS A 1 13.538 6.453 5.248 1.00 0.00 H new ATOM 0 HG3 LYS A 1 12.545 6.116 3.843 1.00 0.00 H new ATOM 0 HD2 LYS A 1 10.872 7.280 4.879 1.00 0.00 H new ATOM 0 HD3 LYS A 1 10.718 5.922 5.976 1.00 0.00 H new ATOM 0 HE2 LYS A 1 12.961 7.322 6.990 1.00 0.00 H new ATOM 0 HE3 LYS A 1 11.872 8.603 6.494 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 11.324 7.807 8.737 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 10.047 7.470 7.670 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 11.102 6.229 8.150 1.00 0.00 H new ATOM 25 N TRP A 2 11.998 1.379 3.538 1.00 0.00 N ATOM 26 CA TRP A 2 12.726 0.145 3.121 1.00 0.00 C ATOM 27 C TRP A 2 11.893 -0.642 2.106 1.00 0.00 C ATOM 28 O TRP A 2 11.217 -0.073 1.273 1.00 0.00 O ATOM 29 CB TRP A 2 12.901 -0.655 4.411 1.00 0.00 C ATOM 30 CG TRP A 2 14.108 -1.531 4.307 1.00 0.00 C ATOM 31 CD1 TRP A 2 14.129 -2.856 4.578 1.00 0.00 C ATOM 32 CD2 TRP A 2 15.466 -1.170 3.917 1.00 0.00 C ATOM 33 NE1 TRP A 2 15.413 -3.332 4.382 1.00 0.00 N ATOM 34 CE2 TRP A 2 16.274 -2.331 3.975 1.00 0.00 C ATOM 35 CE3 TRP A 2 16.070 0.038 3.526 1.00 0.00 C ATOM 36 CZ2 TRP A 2 17.632 -2.293 3.655 1.00 0.00 C ATOM 37 CZ3 TRP A 2 17.436 0.080 3.203 1.00 0.00 C ATOM 38 CH2 TRP A 2 18.216 -1.083 3.269 1.00 0.00 C ATOM 0 H TRP A 2 10.985 1.282 3.610 1.00 0.00 H new ATOM 0 HA TRP A 2 13.680 0.364 2.642 1.00 0.00 H new ATOM 0 HB2 TRP A 2 13.005 0.023 5.258 1.00 0.00 H new ATOM 0 HB3 TRP A 2 12.015 -1.262 4.596 1.00 0.00 H new ATOM 0 HD1 TRP A 2 13.282 -3.446 4.895 1.00 0.00 H new ATOM 0 HE1 TRP A 2 15.690 -4.304 4.521 1.00 0.00 H new ATOM 0 HE3 TRP A 2 15.479 0.940 3.474 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 18.228 -3.192 3.705 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 17.888 1.013 2.902 1.00 0.00 H new ATOM 0 HH2 TRP A 2 19.267 -1.044 3.022 1.00 0.00 H new ATOM 49 N LYS A 3 11.935 -1.946 2.167 1.00 0.00 N ATOM 50 CA LYS A 3 11.143 -2.763 1.202 1.00 0.00 C ATOM 51 C LYS A 3 9.692 -2.874 1.671 1.00 0.00 C ATOM 52 O LYS A 3 8.828 -3.330 0.949 1.00 0.00 O ATOM 53 CB LYS A 3 11.815 -4.137 1.191 1.00 0.00 C ATOM 54 CG LYS A 3 13.319 -3.965 0.978 1.00 0.00 C ATOM 55 CD LYS A 3 13.586 -3.516 -0.461 1.00 0.00 C ATOM 56 CE LYS A 3 14.548 -4.498 -1.134 1.00 0.00 C ATOM 57 NZ LYS A 3 15.255 -3.698 -2.173 1.00 0.00 N ATOM 0 H LYS A 3 12.482 -2.480 2.842 1.00 0.00 H new ATOM 0 HA LYS A 3 11.121 -2.318 0.207 1.00 0.00 H new ATOM 0 HB2 LYS A 3 11.627 -4.654 2.132 1.00 0.00 H new ATOM 0 HB3 LYS A 3 11.393 -4.754 0.398 1.00 0.00 H new ATOM 0 HG2 LYS A 3 13.714 -3.229 1.678 1.00 0.00 H new ATOM 0 HG3 LYS A 3 13.835 -4.904 1.178 1.00 0.00 H new ATOM 0 HD2 LYS A 3 12.650 -3.469 -1.018 1.00 0.00 H new ATOM 0 HD3 LYS A 3 14.011 -2.512 -0.467 1.00 0.00 H new ATOM 0 HE2 LYS A 3 15.250 -4.918 -0.414 1.00 0.00 H new ATOM 0 HE3 LYS A 3 14.010 -5.335 -1.579 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 15.932 -4.305 -2.677 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 14.562 -3.317 -2.849 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 15.765 -2.913 -1.720 1.00 0.00 H new ATOM 71 N LEU A 4 9.417 -2.456 2.875 1.00 0.00 N ATOM 72 CA LEU A 4 8.018 -2.532 3.391 1.00 0.00 C ATOM 73 C LEU A 4 7.239 -1.301 2.948 1.00 0.00 C ATOM 74 O LEU A 4 6.035 -1.329 2.788 1.00 0.00 O ATOM 75 CB LEU A 4 8.145 -2.571 4.917 1.00 0.00 C ATOM 76 CG LEU A 4 8.065 -4.017 5.412 1.00 0.00 C ATOM 77 CD1 LEU A 4 8.348 -4.057 6.916 1.00 0.00 C ATOM 78 CD2 LEU A 4 6.664 -4.570 5.146 1.00 0.00 C ATOM 0 H LEU A 4 10.099 -2.065 3.525 1.00 0.00 H new ATOM 0 HA LEU A 4 7.486 -3.405 3.014 1.00 0.00 H new ATOM 0 HB2 LEU A 4 9.091 -2.125 5.223 1.00 0.00 H new ATOM 0 HB3 LEU A 4 7.351 -1.978 5.372 1.00 0.00 H new ATOM 0 HG LEU A 4 8.803 -4.622 4.885 1.00 0.00 H new ATOM 0 HD11 LEU A 4 8.291 -5.086 7.270 1.00 0.00 H new ATOM 0 HD12 LEU A 4 9.345 -3.661 7.109 1.00 0.00 H new ATOM 0 HD13 LEU A 4 7.609 -3.452 7.441 1.00 0.00 H new ATOM 0 HD21 LEU A 4 6.606 -5.600 5.498 1.00 0.00 H new ATOM 0 HD22 LEU A 4 5.927 -3.964 5.674 1.00 0.00 H new ATOM 0 HD23 LEU A 4 6.458 -4.541 4.076 1.00 0.00 H new ATOM 90 N PHE A 5 7.929 -0.230 2.736 1.00 0.00 N ATOM 91 CA PHE A 5 7.262 1.017 2.283 1.00 0.00 C ATOM 92 C PHE A 5 6.900 0.893 0.802 1.00 0.00 C ATOM 93 O PHE A 5 6.321 1.784 0.213 1.00 0.00 O ATOM 94 CB PHE A 5 8.320 2.098 2.476 1.00 0.00 C ATOM 95 CG PHE A 5 7.667 3.397 2.881 1.00 0.00 C ATOM 96 CD1 PHE A 5 6.647 3.399 3.839 1.00 0.00 C ATOM 97 CD2 PHE A 5 8.089 4.600 2.304 1.00 0.00 C ATOM 98 CE1 PHE A 5 6.047 4.605 4.217 1.00 0.00 C ATOM 99 CE2 PHE A 5 7.489 5.806 2.682 1.00 0.00 C ATOM 100 CZ PHE A 5 6.468 5.809 3.640 1.00 0.00 C ATOM 0 H PHE A 5 8.939 -0.159 2.857 1.00 0.00 H new ATOM 0 HA PHE A 5 6.342 1.232 2.827 1.00 0.00 H new ATOM 0 HB2 PHE A 5 9.033 1.787 3.239 1.00 0.00 H new ATOM 0 HB3 PHE A 5 8.882 2.237 1.552 1.00 0.00 H new ATOM 0 HD1 PHE A 5 6.323 2.471 4.286 1.00 0.00 H new ATOM 0 HD2 PHE A 5 8.878 4.597 1.567 1.00 0.00 H new ATOM 0 HE1 PHE A 5 5.258 4.607 4.955 1.00 0.00 H new ATOM 0 HE2 PHE A 5 7.813 6.734 2.235 1.00 0.00 H new ATOM 0 HZ PHE A 5 6.005 6.740 3.934 1.00 0.00 H new ATOM 110 N LYS A 6 7.255 -0.205 0.196 1.00 0.00 N ATOM 111 CA LYS A 6 6.953 -0.392 -1.254 1.00 0.00 C ATOM 112 C LYS A 6 6.134 -1.667 -1.471 1.00 0.00 C ATOM 113 O LYS A 6 5.469 -1.827 -2.476 1.00 0.00 O ATOM 114 CB LYS A 6 8.342 -0.471 -1.918 1.00 0.00 C ATOM 115 CG LYS A 6 8.392 -1.558 -3.004 1.00 0.00 C ATOM 116 CD LYS A 6 9.850 -1.890 -3.315 1.00 0.00 C ATOM 117 CE LYS A 6 10.275 -1.175 -4.600 1.00 0.00 C ATOM 118 NZ LYS A 6 11.764 -1.254 -4.620 1.00 0.00 N ATOM 0 H LYS A 6 7.742 -0.983 0.641 1.00 0.00 H new ATOM 0 HA LYS A 6 6.351 0.412 -1.677 1.00 0.00 H new ATOM 0 HB2 LYS A 6 8.590 0.495 -2.358 1.00 0.00 H new ATOM 0 HB3 LYS A 6 9.097 -0.679 -1.160 1.00 0.00 H new ATOM 0 HG2 LYS A 6 7.867 -2.451 -2.666 1.00 0.00 H new ATOM 0 HG3 LYS A 6 7.885 -1.213 -3.905 1.00 0.00 H new ATOM 0 HD2 LYS A 6 10.489 -1.582 -2.487 1.00 0.00 H new ATOM 0 HD3 LYS A 6 9.972 -2.967 -3.428 1.00 0.00 H new ATOM 0 HE2 LYS A 6 9.844 -1.655 -5.478 1.00 0.00 H new ATOM 0 HE3 LYS A 6 9.936 -0.139 -4.604 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 12.125 -0.783 -5.474 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 12.148 -0.782 -3.776 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 12.059 -2.251 -4.623 1.00 0.00 H new ATOM 132 N LYS A 7 6.188 -2.575 -0.545 1.00 0.00 N ATOM 133 CA LYS A 7 5.423 -3.847 -0.702 1.00 0.00 C ATOM 134 C LYS A 7 4.184 -3.843 0.196 1.00 0.00 C ATOM 135 O LYS A 7 3.502 -4.839 0.331 1.00 0.00 O ATOM 136 CB LYS A 7 6.396 -4.952 -0.283 1.00 0.00 C ATOM 137 CG LYS A 7 6.518 -4.976 1.241 1.00 0.00 C ATOM 138 CD LYS A 7 7.844 -5.624 1.640 1.00 0.00 C ATOM 139 CE LYS A 7 7.570 -6.944 2.367 1.00 0.00 C ATOM 140 NZ LYS A 7 7.203 -7.909 1.293 1.00 0.00 N ATOM 0 H LYS A 7 6.728 -2.496 0.317 1.00 0.00 H new ATOM 0 HA LYS A 7 5.066 -3.987 -1.722 1.00 0.00 H new ATOM 0 HB2 LYS A 7 6.043 -5.918 -0.645 1.00 0.00 H new ATOM 0 HB3 LYS A 7 7.373 -4.780 -0.734 1.00 0.00 H new ATOM 0 HG2 LYS A 7 6.464 -3.962 1.636 1.00 0.00 H new ATOM 0 HG3 LYS A 7 5.686 -5.531 1.674 1.00 0.00 H new ATOM 0 HD2 LYS A 7 8.454 -5.804 0.755 1.00 0.00 H new ATOM 0 HD3 LYS A 7 8.410 -4.952 2.285 1.00 0.00 H new ATOM 0 HE2 LYS A 7 8.449 -7.281 2.917 1.00 0.00 H new ATOM 0 HE3 LYS A 7 6.763 -6.835 3.092 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 6.243 -8.270 1.464 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 7.234 -7.430 0.370 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 7.876 -8.702 1.294 1.00 0.00 H new ATOM 154 N ILE A 8 3.884 -2.731 0.808 1.00 0.00 N ATOM 155 CA ILE A 8 2.685 -2.673 1.690 1.00 0.00 C ATOM 156 C ILE A 8 1.682 -1.654 1.148 1.00 0.00 C ATOM 157 O ILE A 8 1.728 -0.491 1.496 1.00 0.00 O ATOM 158 CB ILE A 8 3.211 -2.233 3.055 1.00 0.00 C ATOM 159 CG1 ILE A 8 4.271 -3.227 3.531 1.00 0.00 C ATOM 160 CG2 ILE A 8 2.058 -2.200 4.061 1.00 0.00 C ATOM 161 CD1 ILE A 8 3.634 -4.608 3.684 1.00 0.00 C ATOM 0 H ILE A 8 4.415 -1.863 0.736 1.00 0.00 H new ATOM 0 HA ILE A 8 2.169 -3.631 1.745 1.00 0.00 H new ATOM 0 HB ILE A 8 3.650 -1.239 2.974 1.00 0.00 H new ATOM 0 HG12 ILE A 8 5.093 -3.270 2.817 1.00 0.00 H new ATOM 0 HG13 ILE A 8 4.692 -2.900 4.482 1.00 0.00 H new ATOM 0 HG21 ILE A 8 2.434 -1.886 5.035 1.00 0.00 H new ATOM 0 HG22 ILE A 8 1.298 -1.496 3.721 1.00 0.00 H new ATOM 0 HG23 ILE A 8 1.620 -3.194 4.145 1.00 0.00 H new ATOM 0 HD11 ILE A 8 4.386 -5.320 4.023 1.00 0.00 H new ATOM 0 HD12 ILE A 8 2.827 -4.557 4.415 1.00 0.00 H new ATOM 0 HD13 ILE A 8 3.234 -4.933 2.723 1.00 0.00 H new ATOM 173 N PRO A 9 0.803 -2.128 0.309 1.00 0.00 N ATOM 174 CA PRO A 9 -0.228 -1.250 -0.288 1.00 0.00 C ATOM 175 C PRO A 9 -1.371 -1.013 0.706 1.00 0.00 C ATOM 176 O PRO A 9 -2.532 -1.074 0.354 1.00 0.00 O ATOM 177 CB PRO A 9 -0.716 -2.047 -1.493 1.00 0.00 C ATOM 178 CG PRO A 9 -0.438 -3.482 -1.161 1.00 0.00 C ATOM 179 CD PRO A 9 0.692 -3.513 -0.159 1.00 0.00 C ATOM 0 HA PRO A 9 0.150 -0.264 -0.556 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -1.779 -1.883 -1.668 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -0.194 -1.746 -2.401 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -1.328 -3.958 -0.749 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -0.167 -4.037 -2.059 1.00 0.00 H new ATOM 0 HD2 PRO A 9 0.475 -4.194 0.664 1.00 0.00 H new ATOM 0 HD3 PRO A 9 1.621 -3.853 -0.618 1.00 0.00 H new ATOM 187 N LYS A 10 -1.056 -0.743 1.945 1.00 0.00 N ATOM 188 CA LYS A 10 -2.129 -0.504 2.948 1.00 0.00 C ATOM 189 C LYS A 10 -2.730 0.887 2.750 1.00 0.00 C ATOM 190 O LYS A 10 -3.651 1.283 3.437 1.00 0.00 O ATOM 191 CB LYS A 10 -1.437 -0.607 4.307 1.00 0.00 C ATOM 192 CG LYS A 10 -2.421 -1.164 5.338 1.00 0.00 C ATOM 193 CD LYS A 10 -1.989 -2.574 5.745 1.00 0.00 C ATOM 194 CE LYS A 10 -3.123 -3.560 5.458 1.00 0.00 C ATOM 195 NZ LYS A 10 -2.458 -4.888 5.354 1.00 0.00 N ATOM 0 H LYS A 10 -0.103 -0.678 2.303 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.947 -1.219 2.858 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -0.564 -1.255 4.234 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.081 0.374 4.621 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.453 -0.515 6.213 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.428 -1.187 4.921 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -1.093 -2.864 5.195 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -1.734 -2.596 6.804 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -3.866 -3.551 6.256 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -3.644 -3.305 4.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -3.171 -5.619 5.158 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -1.761 -4.868 4.582 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -1.976 -5.106 6.250 1.00 0.00 H new ATOM 209 N PHE A 11 -2.217 1.628 1.808 1.00 0.00 N ATOM 210 CA PHE A 11 -2.761 2.988 1.553 1.00 0.00 C ATOM 211 C PHE A 11 -4.132 2.872 0.901 1.00 0.00 C ATOM 212 O PHE A 11 -5.102 3.456 1.343 1.00 0.00 O ATOM 213 CB PHE A 11 -1.756 3.645 0.606 1.00 0.00 C ATOM 214 CG PHE A 11 -1.923 5.144 0.658 1.00 0.00 C ATOM 215 CD1 PHE A 11 -1.396 5.867 1.732 1.00 0.00 C ATOM 216 CD2 PHE A 11 -2.607 5.808 -0.367 1.00 0.00 C ATOM 217 CE1 PHE A 11 -1.551 7.257 1.783 1.00 0.00 C ATOM 218 CE2 PHE A 11 -2.763 7.198 -0.316 1.00 0.00 C ATOM 219 CZ PHE A 11 -2.236 7.923 0.759 1.00 0.00 C ATOM 0 H PHE A 11 -1.444 1.349 1.204 1.00 0.00 H new ATOM 0 HA PHE A 11 -2.889 3.572 2.464 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.740 3.371 0.890 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -1.910 3.286 -0.412 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -0.869 5.353 2.522 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -3.014 5.248 -1.196 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -1.142 7.816 2.612 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -3.290 7.711 -1.106 1.00 0.00 H new ATOM 0 HZ PHE A 11 -2.358 8.995 0.799 1.00 0.00 H new ATOM 229 N LEU A 12 -4.213 2.107 -0.139 1.00 0.00 N ATOM 230 CA LEU A 12 -5.518 1.916 -0.834 1.00 0.00 C ATOM 231 C LEU A 12 -6.301 0.793 -0.163 1.00 0.00 C ATOM 232 O LEU A 12 -7.514 0.743 -0.213 1.00 0.00 O ATOM 233 CB LEU A 12 -5.164 1.541 -2.271 1.00 0.00 C ATOM 234 CG LEU A 12 -5.598 2.666 -3.210 1.00 0.00 C ATOM 235 CD1 LEU A 12 -4.362 3.403 -3.724 1.00 0.00 C ATOM 236 CD2 LEU A 12 -6.372 2.075 -4.392 1.00 0.00 C ATOM 0 H LEU A 12 -3.429 1.598 -0.547 1.00 0.00 H new ATOM 0 HA LEU A 12 -6.140 2.811 -0.797 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -4.091 1.371 -2.361 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -5.658 0.610 -2.548 1.00 0.00 H new ATOM 0 HG LEU A 12 -6.239 3.364 -2.671 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.670 4.206 -4.394 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -3.813 3.824 -2.882 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -3.721 2.706 -4.263 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -6.682 2.877 -5.062 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -5.733 1.377 -4.933 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -7.253 1.549 -4.024 1.00 0.00 H new ATOM 248 N HIS A 13 -5.607 -0.105 0.468 1.00 0.00 N ATOM 249 CA HIS A 13 -6.290 -1.237 1.156 1.00 0.00 C ATOM 250 C HIS A 13 -7.197 -0.698 2.257 1.00 0.00 C ATOM 251 O HIS A 13 -8.232 -1.256 2.564 1.00 0.00 O ATOM 252 CB HIS A 13 -5.162 -2.074 1.757 1.00 0.00 C ATOM 253 CG HIS A 13 -5.160 -3.447 1.144 1.00 0.00 C ATOM 254 ND1 HIS A 13 -5.244 -3.649 -0.224 1.00 0.00 N ATOM 255 CD2 HIS A 13 -5.072 -4.698 1.703 1.00 0.00 C ATOM 256 CE1 HIS A 13 -5.204 -4.977 -0.440 1.00 0.00 C ATOM 257 NE2 HIS A 13 -5.099 -5.662 0.700 1.00 0.00 N ATOM 0 H HIS A 13 -4.590 -0.107 0.539 1.00 0.00 H new ATOM 0 HA HIS A 13 -6.913 -1.822 0.479 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -4.203 -1.587 1.582 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -5.289 -2.149 2.837 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -4.994 -4.903 2.761 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -5.251 -5.433 -1.418 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -5.049 -6.675 0.812 1.00 0.00 H new ATOM 265 N SER A 14 -6.810 0.390 2.844 1.00 0.00 N ATOM 266 CA SER A 14 -7.635 0.993 3.926 1.00 0.00 C ATOM 267 C SER A 14 -8.818 1.732 3.310 1.00 0.00 C ATOM 268 O SER A 14 -9.812 1.992 3.957 1.00 0.00 O ATOM 269 CB SER A 14 -6.702 1.959 4.654 1.00 0.00 C ATOM 270 OG SER A 14 -7.339 3.224 4.783 1.00 0.00 O ATOM 0 H SER A 14 -5.952 0.895 2.622 1.00 0.00 H new ATOM 0 HA SER A 14 -8.042 0.249 4.610 1.00 0.00 H new ATOM 0 HB2 SER A 14 -6.449 1.565 5.638 1.00 0.00 H new ATOM 0 HB3 SER A 14 -5.768 2.065 4.103 1.00 0.00 H new ATOM 0 HG SER A 14 -6.742 3.844 5.251 1.00 0.00 H new ATOM 276 N ALA A 15 -8.718 2.055 2.056 1.00 0.00 N ATOM 277 CA ALA A 15 -9.839 2.762 1.376 1.00 0.00 C ATOM 278 C ALA A 15 -10.920 1.750 1.009 1.00 0.00 C ATOM 279 O ALA A 15 -12.053 2.097 0.739 1.00 0.00 O ATOM 280 CB ALA A 15 -9.225 3.383 0.120 1.00 0.00 C ATOM 0 H ALA A 15 -7.907 1.861 1.468 1.00 0.00 H new ATOM 0 HA ALA A 15 -10.302 3.523 2.005 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -9.995 3.922 -0.433 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -8.433 4.075 0.406 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -8.810 2.596 -0.509 1.00 0.00 H new ATOM 286 N LYS A 16 -10.570 0.498 1.007 1.00 0.00 N ATOM 287 CA LYS A 16 -11.562 -0.559 0.670 1.00 0.00 C ATOM 288 C LYS A 16 -12.342 -0.961 1.917 1.00 0.00 C ATOM 289 O LYS A 16 -13.497 -1.332 1.854 1.00 0.00 O ATOM 290 CB LYS A 16 -10.731 -1.734 0.155 1.00 0.00 C ATOM 291 CG LYS A 16 -11.139 -2.060 -1.283 1.00 0.00 C ATOM 292 CD LYS A 16 -12.081 -3.265 -1.285 1.00 0.00 C ATOM 293 CE LYS A 16 -13.231 -3.014 -2.264 1.00 0.00 C ATOM 294 NZ LYS A 16 -13.798 -1.694 -1.868 1.00 0.00 N ATOM 0 H LYS A 16 -9.634 0.157 1.226 1.00 0.00 H new ATOM 0 HA LYS A 16 -12.291 -0.223 -0.068 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -9.670 -1.488 0.196 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -10.881 -2.605 0.793 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -11.631 -1.200 -1.737 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -10.255 -2.275 -1.883 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -11.536 -4.165 -1.571 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -12.474 -3.435 -0.282 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -12.875 -2.997 -3.294 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -13.982 -3.801 -2.199 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -14.817 -1.677 -2.077 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -13.651 -1.545 -0.849 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -13.322 -0.938 -2.401 1.00 0.00 H new ATOM 308 N LYS A 17 -11.709 -0.893 3.047 1.00 0.00 N ATOM 309 CA LYS A 17 -12.395 -1.273 4.316 1.00 0.00 C ATOM 310 C LYS A 17 -13.195 -0.091 4.870 1.00 0.00 C ATOM 311 O LYS A 17 -13.838 -0.194 5.896 1.00 0.00 O ATOM 312 CB LYS A 17 -11.269 -1.658 5.276 1.00 0.00 C ATOM 313 CG LYS A 17 -11.690 -2.877 6.098 1.00 0.00 C ATOM 314 CD LYS A 17 -10.442 -3.570 6.650 1.00 0.00 C ATOM 315 CE LYS A 17 -9.626 -4.150 5.491 1.00 0.00 C ATOM 316 NZ LYS A 17 -9.875 -5.617 5.542 1.00 0.00 N ATOM 0 H LYS A 17 -10.741 -0.590 3.153 1.00 0.00 H new ATOM 0 HA LYS A 17 -13.104 -2.088 4.170 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -10.360 -1.880 4.716 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -11.040 -0.822 5.937 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -12.342 -2.571 6.916 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -12.260 -3.569 5.478 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -9.838 -2.860 7.214 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -10.729 -4.364 7.340 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -9.941 -3.729 4.536 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -8.565 -3.925 5.604 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -9.349 -6.085 4.777 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -9.559 -5.991 6.459 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -10.892 -5.801 5.425 1.00 0.00 H new ATOM 330 N PHE A 18 -13.165 1.028 4.200 1.00 0.00 N ATOM 331 CA PHE A 18 -13.929 2.212 4.691 1.00 0.00 C ATOM 332 C PHE A 18 -15.211 2.388 3.873 1.00 0.00 C ATOM 333 O PHE A 18 -15.484 3.457 3.363 1.00 0.00 O ATOM 334 CB PHE A 18 -12.992 3.403 4.484 1.00 0.00 C ATOM 335 CG PHE A 18 -13.659 4.681 4.953 1.00 0.00 C ATOM 336 CD1 PHE A 18 -14.853 4.632 5.687 1.00 0.00 C ATOM 337 CD2 PHE A 18 -13.077 5.920 4.653 1.00 0.00 C ATOM 338 CE1 PHE A 18 -15.462 5.817 6.118 1.00 0.00 C ATOM 339 CE2 PHE A 18 -13.686 7.105 5.084 1.00 0.00 C ATOM 340 CZ PHE A 18 -14.878 7.054 5.816 1.00 0.00 C ATOM 0 H PHE A 18 -12.645 1.175 3.335 1.00 0.00 H new ATOM 0 HA PHE A 18 -14.229 2.107 5.734 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -12.064 3.245 5.034 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -12.727 3.488 3.430 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -15.304 3.679 5.920 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -12.157 5.961 4.088 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -16.382 5.777 6.683 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -13.236 8.059 4.852 1.00 0.00 H new ATOM 0 HZ PHE A 18 -15.347 7.968 6.148 1.00 0.00 H new HETATM 350 N NH2 A 19 -16.018 1.372 3.729 1.00 0.00 N TER 353 NH2 A 19