USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 182 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+ 153:sc= -0.171 (180deg=-1.52!) USER MOD Single : A 1 LYS NZ :NH3+ 169:sc= -0.0288 (180deg=-0.132) 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 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 16.992 0.635 -2.895 1.00 0.00 N ATOM 2 CA LYS A 1 15.924 1.206 -2.022 1.00 0.00 C ATOM 3 C LYS A 1 14.587 1.241 -2.773 1.00 0.00 C ATOM 4 O LYS A 1 14.077 2.293 -3.102 1.00 0.00 O ATOM 5 CB LYS A 1 16.394 2.626 -1.693 1.00 0.00 C ATOM 6 CG LYS A 1 16.926 3.298 -2.959 1.00 0.00 C ATOM 7 CD LYS A 1 16.740 4.814 -2.851 1.00 0.00 C ATOM 8 CE LYS A 1 15.429 5.220 -3.531 1.00 0.00 C ATOM 9 NZ LYS A 1 14.519 5.602 -2.416 1.00 0.00 N ATOM 0 H1 LYS A 1 17.917 1.012 -2.604 1.00 0.00 H new ATOM 0 H2 LYS A 1 16.997 -0.401 -2.805 1.00 0.00 H new ATOM 0 H3 LYS A 1 16.808 0.896 -3.885 1.00 0.00 H new ATOM 0 HA LYS A 1 15.766 0.612 -1.122 1.00 0.00 H new ATOM 0 HB2 LYS A 1 15.569 3.206 -1.281 1.00 0.00 H new ATOM 0 HB3 LYS A 1 17.173 2.594 -0.931 1.00 0.00 H new ATOM 0 HG2 LYS A 1 17.981 3.059 -3.094 1.00 0.00 H new ATOM 0 HG3 LYS A 1 16.399 2.918 -3.834 1.00 0.00 H new ATOM 0 HD2 LYS A 1 16.727 5.115 -1.804 1.00 0.00 H new ATOM 0 HD3 LYS A 1 17.579 5.328 -3.320 1.00 0.00 H new ATOM 0 HE2 LYS A 1 15.582 6.052 -4.218 1.00 0.00 H new ATOM 0 HE3 LYS A 1 15.015 4.397 -4.114 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 13.672 6.066 -2.802 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 14.238 4.750 -1.890 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 15.011 6.258 -1.776 1.00 0.00 H new ATOM 25 N TRP A 2 14.015 0.097 -3.043 1.00 0.00 N ATOM 26 CA TRP A 2 12.711 0.064 -3.771 1.00 0.00 C ATOM 27 C TRP A 2 11.791 -0.998 -3.162 1.00 0.00 C ATOM 28 O TRP A 2 12.126 -2.165 -3.109 1.00 0.00 O ATOM 29 CB TRP A 2 13.070 -0.304 -5.213 1.00 0.00 C ATOM 30 CG TRP A 2 12.166 0.425 -6.155 1.00 0.00 C ATOM 31 CD1 TRP A 2 10.955 0.937 -5.832 1.00 0.00 C ATOM 32 CD2 TRP A 2 12.374 0.731 -7.565 1.00 0.00 C ATOM 33 NE1 TRP A 2 10.410 1.539 -6.951 1.00 0.00 N ATOM 34 CE2 TRP A 2 11.248 1.439 -8.045 1.00 0.00 C ATOM 35 CE3 TRP A 2 13.423 0.468 -8.464 1.00 0.00 C ATOM 36 CZ2 TRP A 2 11.163 1.869 -9.370 1.00 0.00 C ATOM 37 CZ3 TRP A 2 13.342 0.900 -9.799 1.00 0.00 C ATOM 38 CH2 TRP A 2 12.213 1.600 -10.250 1.00 0.00 C ATOM 0 H TRP A 2 14.394 -0.816 -2.791 1.00 0.00 H new ATOM 0 HA TRP A 2 12.182 1.015 -3.712 1.00 0.00 H new ATOM 0 HB2 TRP A 2 14.109 -0.046 -5.417 1.00 0.00 H new ATOM 0 HB3 TRP A 2 12.974 -1.380 -5.359 1.00 0.00 H new ATOM 0 HD1 TRP A 2 10.490 0.884 -4.859 1.00 0.00 H new ATOM 0 HE1 TRP A 2 9.501 2.001 -6.967 1.00 0.00 H new ATOM 0 HE3 TRP A 2 14.297 -0.070 -8.126 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 10.291 2.406 -9.712 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 14.153 0.692 -10.481 1.00 0.00 H new ATOM 0 HH2 TRP A 2 12.156 1.930 -11.277 1.00 0.00 H new ATOM 49 N LYS A 3 10.634 -0.605 -2.702 1.00 0.00 N ATOM 50 CA LYS A 3 9.699 -1.598 -2.098 1.00 0.00 C ATOM 51 C LYS A 3 8.263 -1.069 -2.126 1.00 0.00 C ATOM 52 O LYS A 3 7.964 -0.020 -1.590 1.00 0.00 O ATOM 53 CB LYS A 3 10.178 -1.770 -0.656 1.00 0.00 C ATOM 54 CG LYS A 3 9.859 -3.188 -0.180 1.00 0.00 C ATOM 55 CD LYS A 3 11.134 -4.035 -0.209 1.00 0.00 C ATOM 56 CE LYS A 3 10.839 -5.383 -0.872 1.00 0.00 C ATOM 57 NZ LYS A 3 12.119 -6.139 -0.786 1.00 0.00 N ATOM 0 H LYS A 3 10.296 0.357 -2.718 1.00 0.00 H new ATOM 0 HA LYS A 3 9.697 -2.542 -2.644 1.00 0.00 H new ATOM 0 HB2 LYS A 3 11.251 -1.586 -0.593 1.00 0.00 H new ATOM 0 HB3 LYS A 3 9.691 -1.040 -0.010 1.00 0.00 H new ATOM 0 HG2 LYS A 3 9.451 -3.161 0.830 1.00 0.00 H new ATOM 0 HG3 LYS A 3 9.098 -3.635 -0.819 1.00 0.00 H new ATOM 0 HD2 LYS A 3 11.918 -3.512 -0.757 1.00 0.00 H new ATOM 0 HD3 LYS A 3 11.503 -4.190 0.805 1.00 0.00 H new ATOM 0 HE2 LYS A 3 10.034 -5.909 -0.358 1.00 0.00 H new ATOM 0 HE3 LYS A 3 10.525 -5.254 -1.908 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 11.998 -7.076 -1.220 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 12.865 -5.617 -1.290 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 12.389 -6.252 0.212 1.00 0.00 H new ATOM 71 N LEU A 4 7.369 -1.794 -2.743 1.00 0.00 N ATOM 72 CA LEU A 4 5.948 -1.344 -2.802 1.00 0.00 C ATOM 73 C LEU A 4 5.216 -1.767 -1.524 1.00 0.00 C ATOM 74 O LEU A 4 4.007 -1.693 -1.434 1.00 0.00 O ATOM 75 CB LEU A 4 5.354 -2.058 -4.019 1.00 0.00 C ATOM 76 CG LEU A 4 6.251 -1.836 -5.240 1.00 0.00 C ATOM 77 CD1 LEU A 4 6.099 -3.012 -6.208 1.00 0.00 C ATOM 78 CD2 LEU A 4 5.838 -0.542 -5.945 1.00 0.00 C ATOM 0 H LEU A 4 7.562 -2.680 -3.210 1.00 0.00 H new ATOM 0 HA LEU A 4 5.858 -0.261 -2.884 1.00 0.00 H new ATOM 0 HB2 LEU A 4 5.259 -3.125 -3.816 1.00 0.00 H new ATOM 0 HB3 LEU A 4 4.351 -1.681 -4.220 1.00 0.00 H new ATOM 0 HG LEU A 4 7.290 -1.762 -4.918 1.00 0.00 H new ATOM 0 HD11 LEU A 4 6.738 -2.853 -7.077 1.00 0.00 H new ATOM 0 HD12 LEU A 4 6.390 -3.935 -5.707 1.00 0.00 H new ATOM 0 HD13 LEU A 4 5.060 -3.086 -6.530 1.00 0.00 H new ATOM 0 HD21 LEU A 4 6.475 -0.382 -6.815 1.00 0.00 H new ATOM 0 HD22 LEU A 4 4.799 -0.618 -6.266 1.00 0.00 H new ATOM 0 HD23 LEU A 4 5.945 0.297 -5.257 1.00 0.00 H new ATOM 90 N PHE A 5 5.947 -2.218 -0.540 1.00 0.00 N ATOM 91 CA PHE A 5 5.311 -2.661 0.734 1.00 0.00 C ATOM 92 C PHE A 5 4.312 -1.621 1.238 1.00 0.00 C ATOM 93 O PHE A 5 3.154 -1.909 1.467 1.00 0.00 O ATOM 94 CB PHE A 5 6.473 -2.811 1.718 1.00 0.00 C ATOM 95 CG PHE A 5 6.230 -4.003 2.613 1.00 0.00 C ATOM 96 CD1 PHE A 5 4.928 -4.318 3.019 1.00 0.00 C ATOM 97 CD2 PHE A 5 7.307 -4.791 3.037 1.00 0.00 C ATOM 98 CE1 PHE A 5 4.703 -5.422 3.850 1.00 0.00 C ATOM 99 CE2 PHE A 5 7.082 -5.896 3.866 1.00 0.00 C ATOM 100 CZ PHE A 5 5.780 -6.211 4.273 1.00 0.00 C ATOM 0 H PHE A 5 6.963 -2.299 -0.564 1.00 0.00 H new ATOM 0 HA PHE A 5 4.751 -3.588 0.609 1.00 0.00 H new ATOM 0 HB2 PHE A 5 7.409 -2.937 1.174 1.00 0.00 H new ATOM 0 HB3 PHE A 5 6.573 -1.907 2.319 1.00 0.00 H new ATOM 0 HD1 PHE A 5 4.098 -3.710 2.691 1.00 0.00 H new ATOM 0 HD2 PHE A 5 8.311 -4.546 2.724 1.00 0.00 H new ATOM 0 HE1 PHE A 5 3.699 -5.665 4.165 1.00 0.00 H new ATOM 0 HE2 PHE A 5 7.912 -6.505 4.192 1.00 0.00 H new ATOM 0 HZ PHE A 5 5.606 -7.063 4.914 1.00 0.00 H new ATOM 110 N LYS A 6 4.761 -0.422 1.421 1.00 0.00 N ATOM 111 CA LYS A 6 3.855 0.653 1.926 1.00 0.00 C ATOM 112 C LYS A 6 2.787 0.990 0.884 1.00 0.00 C ATOM 113 O LYS A 6 1.852 1.719 1.152 1.00 0.00 O ATOM 114 CB LYS A 6 4.765 1.860 2.177 1.00 0.00 C ATOM 115 CG LYS A 6 5.138 2.518 0.843 1.00 0.00 C ATOM 116 CD LYS A 6 6.661 2.572 0.705 1.00 0.00 C ATOM 117 CE LYS A 6 7.255 3.401 1.847 1.00 0.00 C ATOM 118 NZ LYS A 6 8.721 3.148 1.778 1.00 0.00 N ATOM 0 H LYS A 6 5.722 -0.129 1.244 1.00 0.00 H new ATOM 0 HA LYS A 6 3.325 0.349 2.829 1.00 0.00 H new ATOM 0 HB2 LYS A 6 4.259 2.581 2.819 1.00 0.00 H new ATOM 0 HB3 LYS A 6 5.667 1.544 2.701 1.00 0.00 H new ATOM 0 HG2 LYS A 6 4.708 1.954 0.015 1.00 0.00 H new ATOM 0 HG3 LYS A 6 4.722 3.524 0.794 1.00 0.00 H new ATOM 0 HD2 LYS A 6 7.073 1.563 0.723 1.00 0.00 H new ATOM 0 HD3 LYS A 6 6.933 3.011 -0.255 1.00 0.00 H new ATOM 0 HE2 LYS A 6 7.030 4.461 1.725 1.00 0.00 H new ATOM 0 HE3 LYS A 6 6.846 3.097 2.811 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 9.201 3.682 2.530 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 8.904 2.132 1.904 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 9.083 3.453 0.852 1.00 0.00 H new ATOM 132 N LYS A 7 2.915 0.465 -0.299 1.00 0.00 N ATOM 133 CA LYS A 7 1.903 0.759 -1.352 1.00 0.00 C ATOM 134 C LYS A 7 0.864 -0.358 -1.407 1.00 0.00 C ATOM 135 O LYS A 7 -0.200 -0.207 -1.971 1.00 0.00 O ATOM 136 CB LYS A 7 2.693 0.836 -2.660 1.00 0.00 C ATOM 137 CG LYS A 7 3.349 2.215 -2.784 1.00 0.00 C ATOM 138 CD LYS A 7 2.292 3.306 -2.593 1.00 0.00 C ATOM 139 CE LYS A 7 2.826 4.637 -3.133 1.00 0.00 C ATOM 140 NZ LYS A 7 1.628 5.519 -3.263 1.00 0.00 N ATOM 0 H LYS A 7 3.674 -0.154 -0.584 1.00 0.00 H new ATOM 0 HA LYS A 7 1.361 1.684 -1.158 1.00 0.00 H new ATOM 0 HB2 LYS A 7 3.455 0.057 -2.683 1.00 0.00 H new ATOM 0 HB3 LYS A 7 2.031 0.660 -3.508 1.00 0.00 H new ATOM 0 HG2 LYS A 7 4.136 2.323 -2.038 1.00 0.00 H new ATOM 0 HG3 LYS A 7 3.820 2.318 -3.762 1.00 0.00 H new ATOM 0 HD2 LYS A 7 1.374 3.033 -3.113 1.00 0.00 H new ATOM 0 HD3 LYS A 7 2.042 3.404 -1.537 1.00 0.00 H new ATOM 0 HE2 LYS A 7 3.561 5.070 -2.455 1.00 0.00 H new ATOM 0 HE3 LYS A 7 3.321 4.501 -4.095 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 1.919 6.448 -3.628 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 0.948 5.086 -3.920 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 1.181 5.637 -2.331 1.00 0.00 H new ATOM 154 N ILE A 8 1.165 -1.473 -0.810 1.00 0.00 N ATOM 155 CA ILE A 8 0.193 -2.602 -0.809 1.00 0.00 C ATOM 156 C ILE A 8 -0.947 -2.288 0.150 1.00 0.00 C ATOM 157 O ILE A 8 -2.091 -2.153 -0.236 1.00 0.00 O ATOM 158 CB ILE A 8 0.989 -3.817 -0.326 1.00 0.00 C ATOM 159 CG1 ILE A 8 1.947 -4.271 -1.429 1.00 0.00 C ATOM 160 CG2 ILE A 8 0.026 -4.958 0.010 1.00 0.00 C ATOM 161 CD1 ILE A 8 2.864 -5.369 -0.886 1.00 0.00 C ATOM 0 H ILE A 8 2.042 -1.654 -0.322 1.00 0.00 H new ATOM 0 HA ILE A 8 -0.247 -2.779 -1.790 1.00 0.00 H new ATOM 0 HB ILE A 8 1.558 -3.546 0.563 1.00 0.00 H new ATOM 0 HG12 ILE A 8 1.384 -4.643 -2.285 1.00 0.00 H new ATOM 0 HG13 ILE A 8 2.541 -3.427 -1.780 1.00 0.00 H new ATOM 0 HG21 ILE A 8 0.593 -5.823 0.354 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -0.658 -4.637 0.795 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -0.543 -5.228 -0.880 1.00 0.00 H new ATOM 0 HD11 ILE A 8 3.547 -5.694 -1.671 1.00 0.00 H new ATOM 0 HD12 ILE A 8 3.437 -4.981 -0.044 1.00 0.00 H new ATOM 0 HD13 ILE A 8 2.262 -6.216 -0.556 1.00 0.00 H new ATOM 173 N LYS A 9 -0.631 -2.163 1.397 1.00 0.00 N ATOM 174 CA LYS A 9 -1.673 -1.848 2.412 1.00 0.00 C ATOM 175 C LYS A 9 -2.546 -0.685 1.939 1.00 0.00 C ATOM 176 O LYS A 9 -3.698 -0.566 2.304 1.00 0.00 O ATOM 177 CB LYS A 9 -0.902 -1.466 3.679 1.00 0.00 C ATOM 178 CG LYS A 9 0.156 -0.405 3.352 1.00 0.00 C ATOM 179 CD LYS A 9 -0.513 0.962 3.198 1.00 0.00 C ATOM 180 CE LYS A 9 0.067 1.932 4.229 1.00 0.00 C ATOM 181 NZ LYS A 9 -0.328 3.285 3.748 1.00 0.00 N ATOM 0 H LYS A 9 0.314 -2.266 1.767 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.341 -2.691 2.585 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -1.591 -1.084 4.432 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.424 -2.349 4.103 1.00 0.00 H new ATOM 0 HG2 LYS A 9 0.904 -0.367 4.144 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.679 -0.670 2.433 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -0.352 1.346 2.191 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -1.590 0.869 3.336 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -0.331 1.735 5.224 1.00 0.00 H new ATOM 0 HE3 LYS A 9 1.151 1.837 4.295 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 0.034 4.006 4.404 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 0.071 3.447 2.801 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -1.365 3.348 3.702 1.00 0.00 H new ATOM 195 N PHE A 10 -1.999 0.171 1.130 1.00 0.00 N ATOM 196 CA PHE A 10 -2.787 1.336 0.624 1.00 0.00 C ATOM 197 C PHE A 10 -3.652 0.907 -0.556 1.00 0.00 C ATOM 198 O PHE A 10 -4.607 1.564 -0.919 1.00 0.00 O ATOM 199 CB PHE A 10 -1.752 2.369 0.179 1.00 0.00 C ATOM 200 CG PHE A 10 -2.446 3.676 -0.117 1.00 0.00 C ATOM 201 CD1 PHE A 10 -3.012 3.902 -1.378 1.00 0.00 C ATOM 202 CD2 PHE A 10 -2.525 4.663 0.873 1.00 0.00 C ATOM 203 CE1 PHE A 10 -3.659 5.115 -1.648 1.00 0.00 C ATOM 204 CE2 PHE A 10 -3.172 5.875 0.603 1.00 0.00 C ATOM 205 CZ PHE A 10 -3.738 6.101 -0.657 1.00 0.00 C ATOM 0 H PHE A 10 -1.038 0.119 0.793 1.00 0.00 H new ATOM 0 HA PHE A 10 -3.455 1.739 1.385 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -1.004 2.510 0.959 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -1.226 2.015 -0.707 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -2.950 3.141 -2.142 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -2.087 4.489 1.845 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -4.097 5.289 -2.620 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -3.234 6.636 1.367 1.00 0.00 H new ATOM 0 HZ PHE A 10 -4.236 7.036 -0.865 1.00 0.00 H new ATOM 215 N LEU A 11 -3.320 -0.196 -1.151 1.00 0.00 N ATOM 216 CA LEU A 11 -4.112 -0.692 -2.311 1.00 0.00 C ATOM 217 C LEU A 11 -5.294 -1.527 -1.817 1.00 0.00 C ATOM 218 O LEU A 11 -6.070 -2.047 -2.593 1.00 0.00 O ATOM 219 CB LEU A 11 -3.139 -1.556 -3.108 1.00 0.00 C ATOM 220 CG LEU A 11 -2.632 -0.764 -4.309 1.00 0.00 C ATOM 221 CD1 LEU A 11 -1.693 -1.640 -5.140 1.00 0.00 C ATOM 222 CD2 LEU A 11 -3.824 -0.329 -5.166 1.00 0.00 C ATOM 0 H LEU A 11 -2.529 -0.783 -0.885 1.00 0.00 H new ATOM 0 HA LEU A 11 -4.524 0.118 -2.913 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.303 -1.859 -2.478 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -3.633 -2.468 -3.441 1.00 0.00 H new ATOM 0 HG LEU A 11 -2.090 0.117 -3.965 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -1.331 -1.073 -5.998 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.847 -1.950 -4.527 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -2.231 -2.522 -5.488 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -3.466 0.238 -6.026 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -4.365 -1.210 -5.511 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -4.491 0.296 -4.572 1.00 0.00 H new ATOM 234 N HIS A 12 -5.430 -1.660 -0.527 1.00 0.00 N ATOM 235 CA HIS A 12 -6.550 -2.460 0.033 1.00 0.00 C ATOM 236 C HIS A 12 -7.586 -1.540 0.672 1.00 0.00 C ATOM 237 O HIS A 12 -8.767 -1.827 0.702 1.00 0.00 O ATOM 238 CB HIS A 12 -5.892 -3.336 1.096 1.00 0.00 C ATOM 239 CG HIS A 12 -5.606 -4.699 0.533 1.00 0.00 C ATOM 240 ND1 HIS A 12 -6.222 -5.842 1.016 1.00 0.00 N ATOM 241 CD2 HIS A 12 -4.765 -5.119 -0.467 1.00 0.00 C ATOM 242 CE1 HIS A 12 -5.745 -6.887 0.314 1.00 0.00 C ATOM 243 NE2 HIS A 12 -4.854 -6.502 -0.604 1.00 0.00 N ATOM 0 H HIS A 12 -4.808 -1.245 0.167 1.00 0.00 H new ATOM 0 HA HIS A 12 -7.070 -3.044 -0.726 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -4.966 -2.873 1.438 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -6.546 -3.422 1.964 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -4.131 -4.475 -1.058 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -6.046 -7.912 0.474 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -4.348 -7.094 -1.263 1.00 0.00 H new ATOM 251 N SER A 13 -7.138 -0.441 1.194 1.00 0.00 N ATOM 252 CA SER A 13 -8.067 0.519 1.857 1.00 0.00 C ATOM 253 C SER A 13 -8.681 1.477 0.842 1.00 0.00 C ATOM 254 O SER A 13 -9.859 1.772 0.879 1.00 0.00 O ATOM 255 CB SER A 13 -7.200 1.276 2.860 1.00 0.00 C ATOM 256 OG SER A 13 -7.778 2.549 3.115 1.00 0.00 O ATOM 0 H SER A 13 -6.158 -0.159 1.192 1.00 0.00 H new ATOM 0 HA SER A 13 -8.902 0.010 2.337 1.00 0.00 H new ATOM 0 HB2 SER A 13 -7.118 0.709 3.787 1.00 0.00 H new ATOM 0 HB3 SER A 13 -6.190 1.395 2.468 1.00 0.00 H new ATOM 0 HG SER A 13 -7.224 3.037 3.760 1.00 0.00 H new ATOM 262 N ALA A 14 -7.890 1.967 -0.057 1.00 0.00 N ATOM 263 CA ALA A 14 -8.419 2.917 -1.078 1.00 0.00 C ATOM 264 C ALA A 14 -9.543 2.258 -1.875 1.00 0.00 C ATOM 265 O ALA A 14 -10.335 2.916 -2.520 1.00 0.00 O ATOM 266 CB ALA A 14 -7.229 3.244 -1.981 1.00 0.00 C ATOM 0 H ALA A 14 -6.895 1.755 -0.135 1.00 0.00 H new ATOM 0 HA ALA A 14 -8.837 3.817 -0.627 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -7.543 3.940 -2.759 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -6.435 3.697 -1.387 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -6.859 2.328 -2.442 1.00 0.00 H new ATOM 272 N LYS A 15 -9.616 0.962 -1.826 1.00 0.00 N ATOM 273 CA LYS A 15 -10.686 0.239 -2.572 1.00 0.00 C ATOM 274 C LYS A 15 -11.958 0.151 -1.731 1.00 0.00 C ATOM 275 O LYS A 15 -13.049 -0.007 -2.242 1.00 0.00 O ATOM 276 CB LYS A 15 -10.116 -1.155 -2.828 1.00 0.00 C ATOM 277 CG LYS A 15 -9.117 -1.092 -3.984 1.00 0.00 C ATOM 278 CD LYS A 15 -9.856 -0.728 -5.271 1.00 0.00 C ATOM 279 CE LYS A 15 -9.856 -1.931 -6.215 1.00 0.00 C ATOM 280 NZ LYS A 15 -8.757 -1.656 -7.179 1.00 0.00 N ATOM 0 H LYS A 15 -8.978 0.365 -1.299 1.00 0.00 H new ATOM 0 HA LYS A 15 -10.956 0.748 -3.497 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -9.626 -1.530 -1.930 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -10.921 -1.851 -3.066 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -8.345 -0.352 -3.773 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -8.615 -2.053 -4.099 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -10.880 -0.430 -5.044 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -9.375 0.125 -5.751 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -9.683 -2.860 -5.672 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -10.814 -2.034 -6.725 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -8.691 -2.437 -7.863 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -8.953 -0.769 -7.685 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -7.857 -1.570 -6.664 1.00 0.00 H new ATOM 294 N LYS A 16 -11.819 0.245 -0.445 1.00 0.00 N ATOM 295 CA LYS A 16 -13.009 0.163 0.448 1.00 0.00 C ATOM 296 C LYS A 16 -13.652 1.537 0.610 1.00 0.00 C ATOM 297 O LYS A 16 -14.791 1.664 1.012 1.00 0.00 O ATOM 298 CB LYS A 16 -12.466 -0.339 1.784 1.00 0.00 C ATOM 299 CG LYS A 16 -11.687 -1.635 1.558 1.00 0.00 C ATOM 300 CD LYS A 16 -11.097 -2.110 2.886 1.00 0.00 C ATOM 301 CE LYS A 16 -10.446 -3.481 2.695 1.00 0.00 C ATOM 302 NZ LYS A 16 -11.484 -4.460 3.123 1.00 0.00 N ATOM 0 H LYS A 16 -10.928 0.376 0.034 1.00 0.00 H new ATOM 0 HA LYS A 16 -13.779 -0.496 0.047 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -11.819 0.414 2.233 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -13.286 -0.511 2.481 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -12.344 -2.400 1.145 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -10.891 -1.472 0.831 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -10.359 -1.393 3.246 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -11.879 -2.169 3.643 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -10.157 -3.640 1.656 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -9.541 -3.576 3.296 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -11.113 -5.426 3.021 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -11.734 -4.288 4.118 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -12.331 -4.350 2.529 1.00 0.00 H new ATOM 316 N PHE A 17 -12.921 2.566 0.310 1.00 0.00 N ATOM 317 CA PHE A 17 -13.472 3.939 0.451 1.00 0.00 C ATOM 318 C PHE A 17 -12.908 4.847 -0.649 1.00 0.00 C ATOM 319 O PHE A 17 -13.199 4.666 -1.815 1.00 0.00 O ATOM 320 CB PHE A 17 -13.006 4.392 1.832 1.00 0.00 C ATOM 321 CG PHE A 17 -13.693 5.684 2.206 1.00 0.00 C ATOM 322 CD1 PHE A 17 -15.037 5.887 1.865 1.00 0.00 C ATOM 323 CD2 PHE A 17 -12.988 6.681 2.893 1.00 0.00 C ATOM 324 CE1 PHE A 17 -15.674 7.085 2.209 1.00 0.00 C ATOM 325 CE2 PHE A 17 -13.628 7.878 3.237 1.00 0.00 C ATOM 326 CZ PHE A 17 -14.969 8.081 2.895 1.00 0.00 C ATOM 0 H PHE A 17 -11.960 2.517 -0.029 1.00 0.00 H new ATOM 0 HA PHE A 17 -14.557 3.975 0.355 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -13.230 3.623 2.572 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -11.925 4.531 1.834 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -15.582 5.119 1.336 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -11.952 6.526 3.157 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -16.710 7.241 1.945 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -13.085 8.646 3.768 1.00 0.00 H new ATOM 0 HZ PHE A 17 -15.460 9.006 3.160 1.00 0.00 H new HETATM 336 N NH2 A 18 -12.100 5.823 -0.330 1.00 0.00 N TER 339 NH2 A 18