USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=3 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ -166:sc= 0 (180deg=-0.202) 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+ -109:sc= -0.786 (180deg=-3.69!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 HIS : no HD1:sc= -0.308 X(o=-0.31,f=-0.47) 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 13.433 -8.466 5.460 1.00 0.00 N ATOM 2 CA LYS A 1 12.912 -7.355 6.310 1.00 0.00 C ATOM 3 C LYS A 1 11.589 -6.830 5.742 1.00 0.00 C ATOM 4 O LYS A 1 10.624 -6.650 6.458 1.00 0.00 O ATOM 5 CB LYS A 1 13.990 -6.270 6.252 1.00 0.00 C ATOM 6 CG LYS A 1 13.596 -5.107 7.165 1.00 0.00 C ATOM 7 CD LYS A 1 14.002 -5.427 8.605 1.00 0.00 C ATOM 8 CE LYS A 1 12.892 -4.981 9.560 1.00 0.00 C ATOM 9 NZ LYS A 1 12.923 -3.492 9.518 1.00 0.00 N ATOM 0 H1 LYS A 1 14.330 -8.814 5.855 1.00 0.00 H new ATOM 0 H2 LYS A 1 12.740 -9.241 5.439 1.00 0.00 H new ATOM 0 H3 LYS A 1 13.592 -8.118 4.493 1.00 0.00 H new ATOM 0 HA LYS A 1 12.713 -7.676 7.332 1.00 0.00 H new ATOM 0 HB2 LYS A 1 14.951 -6.680 6.563 1.00 0.00 H new ATOM 0 HB3 LYS A 1 14.111 -5.917 5.228 1.00 0.00 H new ATOM 0 HG2 LYS A 1 14.083 -4.190 6.834 1.00 0.00 H new ATOM 0 HG3 LYS A 1 12.521 -4.935 7.109 1.00 0.00 H new ATOM 0 HD2 LYS A 1 14.182 -6.496 8.714 1.00 0.00 H new ATOM 0 HD3 LYS A 1 14.935 -4.920 8.852 1.00 0.00 H new ATOM 0 HE2 LYS A 1 11.922 -5.365 9.244 1.00 0.00 H new ATOM 0 HE3 LYS A 1 13.068 -5.351 10.570 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 12.366 -3.111 10.309 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 13.906 -3.163 9.597 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 12.518 -3.162 8.619 1.00 0.00 H new ATOM 25 N TRP A 2 11.535 -6.585 4.460 1.00 0.00 N ATOM 26 CA TRP A 2 10.271 -6.074 3.851 1.00 0.00 C ATOM 27 C TRP A 2 10.295 -6.263 2.331 1.00 0.00 C ATOM 28 O TRP A 2 10.415 -5.314 1.580 1.00 0.00 O ATOM 29 CB TRP A 2 10.232 -4.587 4.205 1.00 0.00 C ATOM 30 CG TRP A 2 11.564 -3.963 3.930 1.00 0.00 C ATOM 31 CD1 TRP A 2 12.523 -4.481 3.126 1.00 0.00 C ATOM 32 CD2 TRP A 2 12.098 -2.708 4.444 1.00 0.00 C ATOM 33 NE1 TRP A 2 13.610 -3.625 3.118 1.00 0.00 N ATOM 34 CE2 TRP A 2 13.396 -2.518 3.915 1.00 0.00 C ATOM 35 CE3 TRP A 2 11.583 -1.728 5.312 1.00 0.00 C ATOM 36 CZ2 TRP A 2 14.158 -1.394 4.236 1.00 0.00 C ATOM 37 CZ3 TRP A 2 12.347 -0.594 5.636 1.00 0.00 C ATOM 38 CH2 TRP A 2 13.632 -0.429 5.100 1.00 0.00 C ATOM 0 H TRP A 2 12.309 -6.716 3.809 1.00 0.00 H new ATOM 0 HA TRP A 2 9.394 -6.605 4.221 1.00 0.00 H new ATOM 0 HB2 TRP A 2 9.459 -4.086 3.623 1.00 0.00 H new ATOM 0 HB3 TRP A 2 9.972 -4.461 5.256 1.00 0.00 H new ATOM 0 HD1 TRP A 2 12.451 -5.410 2.580 1.00 0.00 H new ATOM 0 HE1 TRP A 2 14.465 -3.791 2.588 1.00 0.00 H new ATOM 0 HE3 TRP A 2 10.595 -1.848 5.732 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 15.147 -1.270 3.820 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 11.942 0.154 6.301 1.00 0.00 H new ATOM 0 HH2 TRP A 2 14.215 0.443 5.355 1.00 0.00 H new ATOM 49 N LYS A 3 10.183 -7.478 1.870 1.00 0.00 N ATOM 50 CA LYS A 3 10.201 -7.722 0.399 1.00 0.00 C ATOM 51 C LYS A 3 8.970 -7.095 -0.259 1.00 0.00 C ATOM 52 O LYS A 3 8.868 -7.020 -1.467 1.00 0.00 O ATOM 53 CB LYS A 3 10.178 -9.244 0.247 1.00 0.00 C ATOM 54 CG LYS A 3 11.129 -9.660 -0.878 1.00 0.00 C ATOM 55 CD LYS A 3 12.570 -9.630 -0.366 1.00 0.00 C ATOM 56 CE LYS A 3 13.538 -9.703 -1.551 1.00 0.00 C ATOM 57 NZ LYS A 3 13.898 -11.145 -1.673 1.00 0.00 N ATOM 0 H LYS A 3 10.080 -8.313 2.447 1.00 0.00 H new ATOM 0 HA LYS A 3 11.074 -7.279 -0.081 1.00 0.00 H new ATOM 0 HB2 LYS A 3 10.475 -9.718 1.183 1.00 0.00 H new ATOM 0 HB3 LYS A 3 9.166 -9.583 0.026 1.00 0.00 H new ATOM 0 HG2 LYS A 3 10.878 -10.661 -1.230 1.00 0.00 H new ATOM 0 HG3 LYS A 3 11.020 -8.987 -1.728 1.00 0.00 H new ATOM 0 HD2 LYS A 3 12.745 -8.718 0.204 1.00 0.00 H new ATOM 0 HD3 LYS A 3 12.744 -10.467 0.311 1.00 0.00 H new ATOM 0 HE2 LYS A 3 13.071 -9.335 -2.464 1.00 0.00 H new ATOM 0 HE3 LYS A 3 14.422 -9.090 -1.376 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 14.559 -11.272 -2.465 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 14.348 -11.466 -0.792 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 13.038 -11.704 -1.847 1.00 0.00 H new ATOM 71 N LEU A 4 8.038 -6.646 0.530 1.00 0.00 N ATOM 72 CA LEU A 4 6.809 -6.019 -0.040 1.00 0.00 C ATOM 73 C LEU A 4 7.048 -4.532 -0.316 1.00 0.00 C ATOM 74 O LEU A 4 6.120 -3.763 -0.470 1.00 0.00 O ATOM 75 CB LEU A 4 5.742 -6.201 1.039 1.00 0.00 C ATOM 76 CG LEU A 4 5.516 -7.693 1.283 1.00 0.00 C ATOM 77 CD1 LEU A 4 4.808 -7.892 2.624 1.00 0.00 C ATOM 78 CD2 LEU A 4 4.649 -8.265 0.161 1.00 0.00 C ATOM 0 H LEU A 4 8.071 -6.685 1.549 1.00 0.00 H new ATOM 0 HA LEU A 4 6.515 -6.470 -0.988 1.00 0.00 H new ATOM 0 HB2 LEU A 4 6.056 -5.714 1.962 1.00 0.00 H new ATOM 0 HB3 LEU A 4 4.811 -5.727 0.729 1.00 0.00 H new ATOM 0 HG LEU A 4 6.477 -8.207 1.301 1.00 0.00 H new ATOM 0 HD11 LEU A 4 4.648 -8.956 2.796 1.00 0.00 H new ATOM 0 HD12 LEU A 4 5.424 -7.483 3.425 1.00 0.00 H new ATOM 0 HD13 LEU A 4 3.847 -7.378 2.608 1.00 0.00 H new ATOM 0 HD21 LEU A 4 4.487 -9.329 0.333 1.00 0.00 H new ATOM 0 HD22 LEU A 4 3.689 -7.749 0.144 1.00 0.00 H new ATOM 0 HD23 LEU A 4 5.153 -8.125 -0.795 1.00 0.00 H new ATOM 90 N PHE A 5 8.285 -4.119 -0.371 1.00 0.00 N ATOM 91 CA PHE A 5 8.583 -2.680 -0.625 1.00 0.00 C ATOM 92 C PHE A 5 8.371 -2.332 -2.101 1.00 0.00 C ATOM 93 O PHE A 5 8.416 -1.182 -2.490 1.00 0.00 O ATOM 94 CB PHE A 5 10.054 -2.513 -0.242 1.00 0.00 C ATOM 95 CG PHE A 5 10.295 -1.103 0.247 1.00 0.00 C ATOM 96 CD1 PHE A 5 10.381 -0.050 -0.671 1.00 0.00 C ATOM 97 CD2 PHE A 5 10.440 -0.851 1.617 1.00 0.00 C ATOM 98 CE1 PHE A 5 10.607 1.256 -0.218 1.00 0.00 C ATOM 99 CE2 PHE A 5 10.666 0.455 2.069 1.00 0.00 C ATOM 100 CZ PHE A 5 10.752 1.508 1.151 1.00 0.00 C ATOM 0 H PHE A 5 9.103 -4.716 -0.251 1.00 0.00 H new ATOM 0 HA PHE A 5 7.929 -2.021 -0.055 1.00 0.00 H new ATOM 0 HB2 PHE A 5 10.321 -3.229 0.536 1.00 0.00 H new ATOM 0 HB3 PHE A 5 10.690 -2.724 -1.102 1.00 0.00 H new ATOM 0 HD1 PHE A 5 10.273 -0.244 -1.728 1.00 0.00 H new ATOM 0 HD2 PHE A 5 10.378 -1.664 2.325 1.00 0.00 H new ATOM 0 HE1 PHE A 5 10.669 2.069 -0.926 1.00 0.00 H new ATOM 0 HE2 PHE A 5 10.774 0.650 3.126 1.00 0.00 H new ATOM 0 HZ PHE A 5 10.930 2.515 1.499 1.00 0.00 H new ATOM 110 N LYS A 6 8.144 -3.314 -2.925 1.00 0.00 N ATOM 111 CA LYS A 6 7.933 -3.038 -4.372 1.00 0.00 C ATOM 112 C LYS A 6 6.569 -3.563 -4.834 1.00 0.00 C ATOM 113 O LYS A 6 6.295 -3.640 -6.015 1.00 0.00 O ATOM 114 CB LYS A 6 9.059 -3.788 -5.079 1.00 0.00 C ATOM 115 CG LYS A 6 9.565 -2.937 -6.237 1.00 0.00 C ATOM 116 CD LYS A 6 10.998 -3.340 -6.586 1.00 0.00 C ATOM 117 CE LYS A 6 11.808 -2.089 -6.937 1.00 0.00 C ATOM 118 NZ LYS A 6 11.476 -1.797 -8.361 1.00 0.00 N ATOM 0 H LYS A 6 8.095 -4.298 -2.659 1.00 0.00 H new ATOM 0 HA LYS A 6 7.944 -1.970 -4.590 1.00 0.00 H new ATOM 0 HB2 LYS A 6 9.870 -3.996 -4.381 1.00 0.00 H new ATOM 0 HB3 LYS A 6 8.700 -4.749 -5.446 1.00 0.00 H new ATOM 0 HG2 LYS A 6 8.919 -3.067 -7.105 1.00 0.00 H new ATOM 0 HG3 LYS A 6 9.529 -1.881 -5.968 1.00 0.00 H new ATOM 0 HD2 LYS A 6 11.457 -3.859 -5.744 1.00 0.00 H new ATOM 0 HD3 LYS A 6 10.998 -4.034 -7.427 1.00 0.00 H new ATOM 0 HE2 LYS A 6 11.541 -1.253 -6.291 1.00 0.00 H new ATOM 0 HE3 LYS A 6 12.876 -2.263 -6.809 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 11.995 -0.951 -8.672 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 11.747 -2.607 -8.954 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 10.454 -1.629 -8.452 1.00 0.00 H new ATOM 132 N LYS A 7 5.711 -3.922 -3.918 1.00 0.00 N ATOM 133 CA LYS A 7 4.370 -4.435 -4.324 1.00 0.00 C ATOM 134 C LYS A 7 3.339 -4.153 -3.232 1.00 0.00 C ATOM 135 O LYS A 7 2.406 -4.905 -3.030 1.00 0.00 O ATOM 136 CB LYS A 7 4.559 -5.938 -4.518 1.00 0.00 C ATOM 137 CG LYS A 7 4.732 -6.636 -3.164 1.00 0.00 C ATOM 138 CD LYS A 7 4.260 -8.088 -3.279 1.00 0.00 C ATOM 139 CE LYS A 7 5.478 -9.010 -3.409 1.00 0.00 C ATOM 140 NZ LYS A 7 5.315 -10.055 -2.355 1.00 0.00 N ATOM 0 H LYS A 7 5.878 -3.883 -2.913 1.00 0.00 H new ATOM 0 HA LYS A 7 4.003 -3.954 -5.231 1.00 0.00 H new ATOM 0 HB2 LYS A 7 3.698 -6.354 -5.041 1.00 0.00 H new ATOM 0 HB3 LYS A 7 5.432 -6.123 -5.144 1.00 0.00 H new ATOM 0 HG2 LYS A 7 5.777 -6.605 -2.857 1.00 0.00 H new ATOM 0 HG3 LYS A 7 4.159 -6.115 -2.397 1.00 0.00 H new ATOM 0 HD2 LYS A 7 3.674 -8.362 -2.402 1.00 0.00 H new ATOM 0 HD3 LYS A 7 3.609 -8.203 -4.146 1.00 0.00 H new ATOM 0 HE2 LYS A 7 5.523 -9.460 -4.401 1.00 0.00 H new ATOM 0 HE3 LYS A 7 6.405 -8.454 -3.268 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 6.017 -9.902 -1.603 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 4.358 -9.996 -1.952 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 5.456 -10.996 -2.774 1.00 0.00 H new ATOM 154 N ILE A 8 3.503 -3.073 -2.529 1.00 0.00 N ATOM 155 CA ILE A 8 2.537 -2.732 -1.444 1.00 0.00 C ATOM 156 C ILE A 8 1.097 -2.946 -1.931 1.00 0.00 C ATOM 157 O ILE A 8 0.613 -2.224 -2.779 1.00 0.00 O ATOM 158 CB ILE A 8 2.802 -1.253 -1.136 1.00 0.00 C ATOM 159 CG1 ILE A 8 3.959 -1.149 -0.140 1.00 0.00 C ATOM 160 CG2 ILE A 8 1.553 -0.608 -0.527 1.00 0.00 C ATOM 161 CD1 ILE A 8 3.523 -1.712 1.215 1.00 0.00 C ATOM 0 H ILE A 8 4.265 -2.407 -2.656 1.00 0.00 H new ATOM 0 HA ILE A 8 2.661 -3.357 -0.560 1.00 0.00 H new ATOM 0 HB ILE A 8 3.055 -0.734 -2.061 1.00 0.00 H new ATOM 0 HG12 ILE A 8 4.823 -1.699 -0.512 1.00 0.00 H new ATOM 0 HG13 ILE A 8 4.266 -0.109 -0.031 1.00 0.00 H new ATOM 0 HG21 ILE A 8 1.753 0.442 -0.313 1.00 0.00 H new ATOM 0 HG22 ILE A 8 0.725 -0.683 -1.231 1.00 0.00 H new ATOM 0 HG23 ILE A 8 1.291 -1.123 0.397 1.00 0.00 H new ATOM 0 HD11 ILE A 8 4.349 -1.637 1.923 1.00 0.00 H new ATOM 0 HD12 ILE A 8 2.672 -1.143 1.589 1.00 0.00 H new ATOM 0 HD13 ILE A 8 3.238 -2.758 1.100 1.00 0.00 H new ATOM 173 N PRO A 9 0.461 -3.939 -1.365 1.00 0.00 N ATOM 174 CA PRO A 9 -0.940 -4.264 -1.733 1.00 0.00 C ATOM 175 C PRO A 9 -1.893 -3.189 -1.207 1.00 0.00 C ATOM 176 O PRO A 9 -2.359 -3.253 -0.088 1.00 0.00 O ATOM 177 CB PRO A 9 -1.193 -5.601 -1.041 1.00 0.00 C ATOM 178 CG PRO A 9 -0.228 -5.631 0.100 1.00 0.00 C ATOM 179 CD PRO A 9 0.983 -4.847 -0.334 1.00 0.00 C ATOM 0 HA PRO A 9 -1.100 -4.311 -2.810 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.222 -5.676 -0.690 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -1.027 -6.436 -1.722 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -0.672 -5.193 0.994 1.00 0.00 H new ATOM 0 HG3 PRO A 9 0.044 -6.657 0.349 1.00 0.00 H new ATOM 0 HD2 PRO A 9 1.423 -4.297 0.498 1.00 0.00 H new ATOM 0 HD3 PRO A 9 1.761 -5.499 -0.732 1.00 0.00 H new ATOM 187 N LYS A 10 -2.198 -2.210 -2.013 1.00 0.00 N ATOM 188 CA LYS A 10 -3.135 -1.143 -1.562 1.00 0.00 C ATOM 189 C LYS A 10 -4.571 -1.672 -1.594 1.00 0.00 C ATOM 190 O LYS A 10 -5.514 -0.959 -1.312 1.00 0.00 O ATOM 191 CB LYS A 10 -2.957 -0.003 -2.565 1.00 0.00 C ATOM 192 CG LYS A 10 -1.472 0.350 -2.677 1.00 0.00 C ATOM 193 CD LYS A 10 -1.264 1.814 -2.282 1.00 0.00 C ATOM 194 CE LYS A 10 0.108 1.975 -1.616 1.00 0.00 C ATOM 195 NZ LYS A 10 0.255 3.439 -1.362 1.00 0.00 N ATOM 0 H LYS A 10 -1.840 -2.103 -2.962 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.934 -0.814 -0.542 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -3.346 -0.298 -3.540 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.526 0.870 -2.245 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -0.883 -0.300 -2.030 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -1.124 0.184 -3.697 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -1.329 2.452 -3.163 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.051 2.133 -1.599 1.00 0.00 H new ATOM 0 HE2 LYS A 10 0.163 1.407 -0.687 1.00 0.00 H new ATOM 0 HE3 LYS A 10 0.904 1.606 -2.262 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 1.172 3.622 -0.907 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 0.207 3.954 -2.264 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -0.512 3.762 -0.738 1.00 0.00 H new ATOM 209 N PHE A 11 -4.741 -2.923 -1.933 1.00 0.00 N ATOM 210 CA PHE A 11 -6.107 -3.508 -1.980 1.00 0.00 C ATOM 211 C PHE A 11 -6.773 -3.376 -0.612 1.00 0.00 C ATOM 212 O PHE A 11 -7.933 -3.028 -0.506 1.00 0.00 O ATOM 213 CB PHE A 11 -5.882 -4.978 -2.335 1.00 0.00 C ATOM 214 CG PHE A 11 -7.214 -5.682 -2.415 1.00 0.00 C ATOM 215 CD1 PHE A 11 -7.933 -5.682 -3.617 1.00 0.00 C ATOM 216 CD2 PHE A 11 -7.731 -6.334 -1.289 1.00 0.00 C ATOM 217 CE1 PHE A 11 -9.170 -6.334 -3.691 1.00 0.00 C ATOM 218 CE2 PHE A 11 -8.968 -6.985 -1.365 1.00 0.00 C ATOM 219 CZ PHE A 11 -9.687 -6.985 -2.565 1.00 0.00 C ATOM 0 H PHE A 11 -3.987 -3.565 -2.180 1.00 0.00 H new ATOM 0 HA PHE A 11 -6.758 -3.010 -2.699 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -5.358 -5.058 -3.287 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -5.251 -5.453 -1.583 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -7.534 -5.180 -4.486 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -7.176 -6.335 -0.363 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -9.725 -6.335 -4.617 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -9.368 -7.488 -0.497 1.00 0.00 H new ATOM 0 HZ PHE A 11 -10.641 -7.487 -2.623 1.00 0.00 H new ATOM 229 N LEU A 12 -6.044 -3.641 0.436 1.00 0.00 N ATOM 230 CA LEU A 12 -6.635 -3.518 1.800 1.00 0.00 C ATOM 231 C LEU A 12 -7.024 -2.062 2.057 1.00 0.00 C ATOM 232 O LEU A 12 -8.049 -1.776 2.643 1.00 0.00 O ATOM 233 CB LEU A 12 -5.531 -3.959 2.761 1.00 0.00 C ATOM 234 CG LEU A 12 -6.127 -4.867 3.837 1.00 0.00 C ATOM 235 CD1 LEU A 12 -6.015 -6.326 3.393 1.00 0.00 C ATOM 236 CD2 LEU A 12 -5.360 -4.673 5.147 1.00 0.00 C ATOM 0 H LEU A 12 -5.068 -3.936 0.409 1.00 0.00 H new ATOM 0 HA LEU A 12 -7.534 -4.123 1.922 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -4.749 -4.488 2.216 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -5.065 -3.088 3.222 1.00 0.00 H new ATOM 0 HG LEU A 12 -7.176 -4.613 3.987 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -6.440 -6.973 4.160 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -6.559 -6.465 2.459 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -4.966 -6.581 3.243 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -5.783 -5.320 5.916 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -4.311 -4.928 4.996 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -5.438 -3.633 5.464 1.00 0.00 H new ATOM 248 N HIS A 13 -6.218 -1.140 1.608 1.00 0.00 N ATOM 249 CA HIS A 13 -6.546 0.297 1.812 1.00 0.00 C ATOM 250 C HIS A 13 -7.564 0.741 0.760 1.00 0.00 C ATOM 251 O HIS A 13 -8.218 1.756 0.900 1.00 0.00 O ATOM 252 CB HIS A 13 -5.220 1.036 1.631 1.00 0.00 C ATOM 253 CG HIS A 13 -4.661 1.394 2.980 1.00 0.00 C ATOM 254 ND1 HIS A 13 -5.068 0.755 4.140 1.00 0.00 N ATOM 255 CD2 HIS A 13 -3.730 2.325 3.371 1.00 0.00 C ATOM 256 CE1 HIS A 13 -4.390 1.304 5.164 1.00 0.00 C ATOM 257 NE2 HIS A 13 -3.560 2.266 4.751 1.00 0.00 N ATOM 0 H HIS A 13 -5.347 -1.320 1.109 1.00 0.00 H new ATOM 0 HA HIS A 13 -6.984 0.496 2.790 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -4.513 0.410 1.087 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -5.371 1.937 1.037 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -3.209 3.000 2.708 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -4.503 1.003 6.195 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -2.936 2.835 5.324 1.00 0.00 H new ATOM 265 N SER A 14 -7.709 -0.023 -0.290 1.00 0.00 N ATOM 266 CA SER A 14 -8.690 0.342 -1.350 1.00 0.00 C ATOM 267 C SER A 14 -10.109 0.084 -0.848 1.00 0.00 C ATOM 268 O SER A 14 -11.079 0.551 -1.412 1.00 0.00 O ATOM 269 CB SER A 14 -8.362 -0.571 -2.529 1.00 0.00 C ATOM 270 OG SER A 14 -8.433 0.176 -3.737 1.00 0.00 O ATOM 0 H SER A 14 -7.189 -0.884 -0.458 1.00 0.00 H new ATOM 0 HA SER A 14 -8.632 1.394 -1.629 1.00 0.00 H new ATOM 0 HB2 SER A 14 -7.365 -0.995 -2.409 1.00 0.00 H new ATOM 0 HB3 SER A 14 -9.062 -1.406 -2.563 1.00 0.00 H new ATOM 0 HG SER A 14 -8.221 -0.407 -4.495 1.00 0.00 H new ATOM 276 N ALA A 15 -10.230 -0.654 0.217 1.00 0.00 N ATOM 277 CA ALA A 15 -11.578 -0.947 0.777 1.00 0.00 C ATOM 278 C ALA A 15 -12.247 0.356 1.216 1.00 0.00 C ATOM 279 O ALA A 15 -13.450 0.433 1.365 1.00 0.00 O ATOM 280 CB ALA A 15 -11.317 -1.851 1.982 1.00 0.00 C ATOM 0 H ALA A 15 -9.450 -1.069 0.727 1.00 0.00 H new ATOM 0 HA ALA A 15 -12.240 -1.421 0.052 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -12.265 -2.113 2.452 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -10.812 -2.759 1.653 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -10.688 -1.326 2.701 1.00 0.00 H new ATOM 286 N LYS A 16 -11.469 1.385 1.418 1.00 0.00 N ATOM 287 CA LYS A 16 -12.046 2.693 1.844 1.00 0.00 C ATOM 288 C LYS A 16 -13.275 3.032 0.998 1.00 0.00 C ATOM 289 O LYS A 16 -14.151 3.762 1.420 1.00 0.00 O ATOM 290 CB LYS A 16 -10.934 3.716 1.607 1.00 0.00 C ATOM 291 CG LYS A 16 -10.348 3.533 0.203 1.00 0.00 C ATOM 292 CD LYS A 16 -10.897 4.615 -0.729 1.00 0.00 C ATOM 293 CE LYS A 16 -10.274 4.452 -2.118 1.00 0.00 C ATOM 294 NZ LYS A 16 -11.095 5.312 -3.015 1.00 0.00 N ATOM 0 H LYS A 16 -10.455 1.376 1.306 1.00 0.00 H new ATOM 0 HA LYS A 16 -12.371 2.679 2.884 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -11.328 4.726 1.717 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -10.151 3.595 2.356 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -9.260 3.590 0.242 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -10.601 2.545 -0.182 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -11.982 4.539 -0.794 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -10.670 5.604 -0.330 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -9.230 4.764 -2.121 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -10.297 3.411 -2.441 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -10.727 5.252 -3.986 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -12.083 4.988 -2.998 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -11.049 6.298 -2.688 1.00 0.00 H new ATOM 308 N LYS A 17 -13.347 2.510 -0.195 1.00 0.00 N ATOM 309 CA LYS A 17 -14.519 2.803 -1.067 1.00 0.00 C ATOM 310 C LYS A 17 -15.810 2.343 -0.384 1.00 0.00 C ATOM 311 O LYS A 17 -16.727 3.114 -0.182 1.00 0.00 O ATOM 312 CB LYS A 17 -14.272 2.003 -2.346 1.00 0.00 C ATOM 313 CG LYS A 17 -15.566 1.924 -3.158 1.00 0.00 C ATOM 314 CD LYS A 17 -15.266 2.229 -4.627 1.00 0.00 C ATOM 315 CE LYS A 17 -16.192 1.400 -5.518 1.00 0.00 C ATOM 316 NZ LYS A 17 -17.328 2.307 -5.842 1.00 0.00 N ATOM 0 H LYS A 17 -12.645 1.893 -0.604 1.00 0.00 H new ATOM 0 HA LYS A 17 -14.629 3.868 -1.270 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -13.488 2.476 -2.937 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -13.924 1.000 -2.099 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -16.007 0.931 -3.064 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -16.296 2.635 -2.770 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -15.408 3.291 -4.825 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -14.225 1.999 -4.852 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -15.679 1.071 -6.422 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -16.537 0.504 -5.003 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -18.007 1.809 -6.452 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -17.801 2.599 -4.963 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -16.970 3.148 -6.338 1.00 0.00 H new ATOM 330 N PHE A 18 -15.889 1.091 -0.028 1.00 0.00 N ATOM 331 CA PHE A 18 -17.122 0.581 0.639 1.00 0.00 C ATOM 332 C PHE A 18 -16.881 0.406 2.142 1.00 0.00 C ATOM 333 O PHE A 18 -17.739 -0.069 2.859 1.00 0.00 O ATOM 334 CB PHE A 18 -17.394 -0.771 -0.021 1.00 0.00 C ATOM 335 CG PHE A 18 -18.881 -1.030 -0.048 1.00 0.00 C ATOM 336 CD1 PHE A 18 -19.703 -0.295 -0.911 1.00 0.00 C ATOM 337 CD2 PHE A 18 -19.438 -2.005 0.787 1.00 0.00 C ATOM 338 CE1 PHE A 18 -21.081 -0.535 -0.937 1.00 0.00 C ATOM 339 CE2 PHE A 18 -20.817 -2.245 0.761 1.00 0.00 C ATOM 340 CZ PHE A 18 -21.639 -1.510 -0.102 1.00 0.00 C ATOM 0 H PHE A 18 -15.154 0.398 -0.170 1.00 0.00 H new ATOM 0 HA PHE A 18 -17.963 1.266 0.532 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -16.995 -0.779 -1.035 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -16.886 -1.564 0.528 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -19.273 0.457 -1.556 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -18.804 -2.573 1.452 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -21.715 0.033 -1.602 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -21.247 -2.997 1.406 1.00 0.00 H new ATOM 0 HZ PHE A 18 -22.703 -1.695 -0.123 1.00 0.00 H new HETATM 350 N NH2 A 19 -15.737 0.776 2.653 1.00 0.00 N TER 353 NH2 A 19