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+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ -131:sc= -0.275 (180deg=-1.51!) 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+ -145:sc= -0.505 (180deg=-1.91!) USER MOD Single : A 13 HIS : no HD1:sc=-0.00304 X(o=-0.003,f=0) USER MOD Single : A 14 SER OG : rot -43:sc= 1.19 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 160:sc= -0.0431 (180deg=-0.691) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 15.890 -6.945 2.011 1.00 0.00 N ATOM 2 CA LYS A 1 15.088 -7.484 0.872 1.00 0.00 C ATOM 3 C LYS A 1 13.742 -6.763 0.793 1.00 0.00 C ATOM 4 O LYS A 1 13.002 -6.708 1.755 1.00 0.00 O ATOM 5 CB LYS A 1 14.880 -8.967 1.187 1.00 0.00 C ATOM 6 CG LYS A 1 14.633 -9.732 -0.114 1.00 0.00 C ATOM 7 CD LYS A 1 15.751 -10.754 -0.328 1.00 0.00 C ATOM 8 CE LYS A 1 17.077 -10.021 -0.536 1.00 0.00 C ATOM 9 NZ LYS A 1 16.882 -9.224 -1.780 1.00 0.00 N ATOM 0 H1 LYS A 1 16.803 -7.440 2.058 1.00 0.00 H new ATOM 0 H2 LYS A 1 16.055 -5.928 1.869 1.00 0.00 H new ATOM 0 H3 LYS A 1 15.371 -7.091 2.901 1.00 0.00 H new ATOM 0 HA LYS A 1 15.589 -7.341 -0.086 1.00 0.00 H new ATOM 0 HB2 LYS A 1 15.756 -9.368 1.697 1.00 0.00 H new ATOM 0 HB3 LYS A 1 14.033 -9.092 1.862 1.00 0.00 H new ATOM 0 HG2 LYS A 1 13.668 -10.237 -0.073 1.00 0.00 H new ATOM 0 HG3 LYS A 1 14.595 -9.038 -0.954 1.00 0.00 H new ATOM 0 HD2 LYS A 1 15.821 -11.418 0.533 1.00 0.00 H new ATOM 0 HD3 LYS A 1 15.528 -11.377 -1.194 1.00 0.00 H new ATOM 0 HE2 LYS A 1 17.311 -9.378 0.313 1.00 0.00 H new ATOM 0 HE3 LYS A 1 17.904 -10.723 -0.642 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 17.686 -9.378 -2.421 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 16.003 -9.522 -2.249 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 16.820 -8.214 -1.539 1.00 0.00 H new ATOM 25 N TRP A 2 13.416 -6.207 -0.341 1.00 0.00 N ATOM 26 CA TRP A 2 12.113 -5.491 -0.464 1.00 0.00 C ATOM 27 C TRP A 2 11.446 -5.804 -1.806 1.00 0.00 C ATOM 28 O TRP A 2 10.451 -5.205 -2.164 1.00 0.00 O ATOM 29 CB TRP A 2 12.451 -4.001 -0.369 1.00 0.00 C ATOM 30 CG TRP A 2 13.698 -3.703 -1.144 1.00 0.00 C ATOM 31 CD1 TRP A 2 13.850 -3.870 -2.479 1.00 0.00 C ATOM 32 CD2 TRP A 2 14.966 -3.183 -0.651 1.00 0.00 C ATOM 33 NE1 TRP A 2 15.132 -3.487 -2.833 1.00 0.00 N ATOM 34 CE2 TRP A 2 15.858 -3.056 -1.741 1.00 0.00 C ATOM 35 CE3 TRP A 2 15.423 -2.814 0.626 1.00 0.00 C ATOM 36 CZ2 TRP A 2 17.159 -2.581 -1.571 1.00 0.00 C ATOM 37 CZ3 TRP A 2 16.732 -2.334 0.802 1.00 0.00 C ATOM 38 CH2 TRP A 2 17.597 -2.217 -0.295 1.00 0.00 C ATOM 0 H TRP A 2 13.991 -6.216 -1.184 1.00 0.00 H new ATOM 0 HA TRP A 2 11.414 -5.798 0.314 1.00 0.00 H new ATOM 0 HB2 TRP A 2 11.623 -3.407 -0.756 1.00 0.00 H new ATOM 0 HB3 TRP A 2 12.586 -3.717 0.675 1.00 0.00 H new ATOM 0 HD1 TRP A 2 13.095 -4.241 -3.156 1.00 0.00 H new ATOM 0 HE1 TRP A 2 15.496 -3.519 -3.785 1.00 0.00 H new ATOM 0 HE3 TRP A 2 14.764 -2.900 1.477 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 17.822 -2.495 -2.419 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 17.073 -2.054 1.788 1.00 0.00 H new ATOM 0 HH2 TRP A 2 18.601 -1.846 -0.154 1.00 0.00 H new ATOM 49 N LYS A 3 11.973 -6.737 -2.551 1.00 0.00 N ATOM 50 CA LYS A 3 11.340 -7.072 -3.859 1.00 0.00 C ATOM 51 C LYS A 3 10.007 -7.781 -3.613 1.00 0.00 C ATOM 52 O LYS A 3 9.154 -7.852 -4.475 1.00 0.00 O ATOM 53 CB LYS A 3 12.346 -7.984 -4.580 1.00 0.00 C ATOM 54 CG LYS A 3 12.090 -9.454 -4.223 1.00 0.00 C ATOM 55 CD LYS A 3 13.234 -10.321 -4.753 1.00 0.00 C ATOM 56 CE LYS A 3 13.570 -11.407 -3.726 1.00 0.00 C ATOM 57 NZ LYS A 3 12.604 -12.512 -3.992 1.00 0.00 N ATOM 0 H LYS A 3 12.805 -7.277 -2.315 1.00 0.00 H new ATOM 0 HA LYS A 3 11.120 -6.191 -4.462 1.00 0.00 H new ATOM 0 HB2 LYS A 3 12.264 -7.846 -5.658 1.00 0.00 H new ATOM 0 HB3 LYS A 3 13.362 -7.707 -4.300 1.00 0.00 H new ATOM 0 HG2 LYS A 3 12.007 -9.566 -3.142 1.00 0.00 H new ATOM 0 HG3 LYS A 3 11.143 -9.783 -4.652 1.00 0.00 H new ATOM 0 HD2 LYS A 3 12.949 -10.778 -5.701 1.00 0.00 H new ATOM 0 HD3 LYS A 3 14.112 -9.705 -4.947 1.00 0.00 H new ATOM 0 HE2 LYS A 3 14.599 -11.749 -3.837 1.00 0.00 H new ATOM 0 HE3 LYS A 3 13.467 -11.031 -2.708 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 12.776 -13.291 -3.325 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 11.633 -12.160 -3.871 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 12.729 -12.856 -4.965 1.00 0.00 H new ATOM 71 N LEU A 4 9.832 -8.298 -2.432 1.00 0.00 N ATOM 72 CA LEU A 4 8.561 -8.999 -2.098 1.00 0.00 C ATOM 73 C LEU A 4 7.517 -7.989 -1.621 1.00 0.00 C ATOM 74 O LEU A 4 6.358 -8.308 -1.453 1.00 0.00 O ATOM 75 CB LEU A 4 8.926 -9.974 -0.976 1.00 0.00 C ATOM 76 CG LEU A 4 9.233 -11.347 -1.574 1.00 0.00 C ATOM 77 CD1 LEU A 4 10.138 -12.127 -0.620 1.00 0.00 C ATOM 78 CD2 LEU A 4 7.928 -12.117 -1.780 1.00 0.00 C ATOM 0 H LEU A 4 10.518 -8.266 -1.678 1.00 0.00 H new ATOM 0 HA LEU A 4 8.133 -9.516 -2.957 1.00 0.00 H new ATOM 0 HB2 LEU A 4 9.791 -9.604 -0.425 1.00 0.00 H new ATOM 0 HB3 LEU A 4 8.104 -10.051 -0.265 1.00 0.00 H new ATOM 0 HG LEU A 4 9.736 -11.221 -2.533 1.00 0.00 H new ATOM 0 HD11 LEU A 4 10.357 -13.106 -1.046 1.00 0.00 H new ATOM 0 HD12 LEU A 4 11.069 -11.579 -0.472 1.00 0.00 H new ATOM 0 HD13 LEU A 4 9.634 -12.253 0.338 1.00 0.00 H new ATOM 0 HD21 LEU A 4 8.147 -13.096 -2.206 1.00 0.00 H new ATOM 0 HD22 LEU A 4 7.425 -12.243 -0.821 1.00 0.00 H new ATOM 0 HD23 LEU A 4 7.281 -11.562 -2.459 1.00 0.00 H new ATOM 90 N PHE A 5 7.924 -6.770 -1.403 1.00 0.00 N ATOM 91 CA PHE A 5 6.955 -5.736 -0.938 1.00 0.00 C ATOM 92 C PHE A 5 5.868 -5.544 -1.990 1.00 0.00 C ATOM 93 O PHE A 5 4.766 -5.127 -1.696 1.00 0.00 O ATOM 94 CB PHE A 5 7.782 -4.463 -0.759 1.00 0.00 C ATOM 95 CG PHE A 5 7.615 -3.954 0.652 1.00 0.00 C ATOM 96 CD1 PHE A 5 8.213 -4.641 1.717 1.00 0.00 C ATOM 97 CD2 PHE A 5 6.862 -2.800 0.899 1.00 0.00 C ATOM 98 CE1 PHE A 5 8.058 -4.172 3.027 1.00 0.00 C ATOM 99 CE2 PHE A 5 6.707 -2.331 2.210 1.00 0.00 C ATOM 100 CZ PHE A 5 7.305 -3.018 3.274 1.00 0.00 C ATOM 0 H PHE A 5 8.883 -6.444 -1.526 1.00 0.00 H new ATOM 0 HA PHE A 5 6.454 -6.014 -0.011 1.00 0.00 H new ATOM 0 HB2 PHE A 5 8.833 -4.667 -0.962 1.00 0.00 H new ATOM 0 HB3 PHE A 5 7.461 -3.704 -1.472 1.00 0.00 H new ATOM 0 HD1 PHE A 5 8.793 -5.532 1.527 1.00 0.00 H new ATOM 0 HD2 PHE A 5 6.400 -2.271 0.078 1.00 0.00 H new ATOM 0 HE1 PHE A 5 8.520 -4.701 3.848 1.00 0.00 H new ATOM 0 HE2 PHE A 5 6.127 -1.440 2.400 1.00 0.00 H new ATOM 0 HZ PHE A 5 7.185 -2.657 4.285 1.00 0.00 H new ATOM 110 N LYS A 6 6.169 -5.869 -3.209 1.00 0.00 N ATOM 111 CA LYS A 6 5.153 -5.734 -4.289 1.00 0.00 C ATOM 112 C LYS A 6 3.974 -6.652 -3.975 1.00 0.00 C ATOM 113 O LYS A 6 2.890 -6.500 -4.502 1.00 0.00 O ATOM 114 CB LYS A 6 5.864 -6.181 -5.568 1.00 0.00 C ATOM 115 CG LYS A 6 5.212 -5.507 -6.778 1.00 0.00 C ATOM 116 CD LYS A 6 5.790 -6.098 -8.066 1.00 0.00 C ATOM 117 CE LYS A 6 4.680 -6.804 -8.848 1.00 0.00 C ATOM 118 NZ LYS A 6 5.386 -7.781 -9.724 1.00 0.00 N ATOM 0 H LYS A 6 7.077 -6.224 -3.509 1.00 0.00 H new ATOM 0 HA LYS A 6 4.767 -4.720 -4.387 1.00 0.00 H new ATOM 0 HB2 LYS A 6 6.921 -5.920 -5.519 1.00 0.00 H new ATOM 0 HB3 LYS A 6 5.808 -7.265 -5.668 1.00 0.00 H new ATOM 0 HG2 LYS A 6 4.132 -5.653 -6.751 1.00 0.00 H new ATOM 0 HG3 LYS A 6 5.389 -4.432 -6.748 1.00 0.00 H new ATOM 0 HD2 LYS A 6 6.232 -5.309 -8.674 1.00 0.00 H new ATOM 0 HD3 LYS A 6 6.587 -6.803 -7.829 1.00 0.00 H new ATOM 0 HE2 LYS A 6 3.983 -7.307 -8.177 1.00 0.00 H new ATOM 0 HE3 LYS A 6 4.099 -6.094 -9.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 4.690 -8.304 -10.292 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 6.037 -7.273 -10.356 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 5.925 -8.448 -9.136 1.00 0.00 H new ATOM 132 N LYS A 7 4.185 -7.601 -3.106 1.00 0.00 N ATOM 133 CA LYS A 7 3.090 -8.534 -2.729 1.00 0.00 C ATOM 134 C LYS A 7 2.295 -7.947 -1.560 1.00 0.00 C ATOM 135 O LYS A 7 1.213 -8.400 -1.240 1.00 0.00 O ATOM 136 CB LYS A 7 3.805 -9.819 -2.305 1.00 0.00 C ATOM 137 CG LYS A 7 2.780 -10.820 -1.776 1.00 0.00 C ATOM 138 CD LYS A 7 3.030 -12.191 -2.410 1.00 0.00 C ATOM 139 CE LYS A 7 4.241 -12.849 -1.744 1.00 0.00 C ATOM 140 NZ LYS A 7 4.828 -13.735 -2.789 1.00 0.00 N ATOM 0 H LYS A 7 5.076 -7.770 -2.638 1.00 0.00 H new ATOM 0 HA LYS A 7 2.384 -8.711 -3.541 1.00 0.00 H new ATOM 0 HB2 LYS A 7 4.342 -10.246 -3.152 1.00 0.00 H new ATOM 0 HB3 LYS A 7 4.545 -9.599 -1.536 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.852 -10.891 -0.691 1.00 0.00 H new ATOM 0 HG3 LYS A 7 1.771 -10.479 -2.007 1.00 0.00 H new ATOM 0 HD2 LYS A 7 2.150 -12.823 -2.294 1.00 0.00 H new ATOM 0 HD3 LYS A 7 3.205 -12.082 -3.480 1.00 0.00 H new ATOM 0 HE2 LYS A 7 4.962 -12.102 -1.411 1.00 0.00 H new ATOM 0 HE3 LYS A 7 3.945 -13.420 -0.864 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 5.664 -14.220 -2.404 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 4.123 -14.441 -3.082 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 5.108 -13.163 -3.611 1.00 0.00 H new ATOM 154 N ILE A 8 2.828 -6.938 -0.924 1.00 0.00 N ATOM 155 CA ILE A 8 2.116 -6.310 0.229 1.00 0.00 C ATOM 156 C ILE A 8 0.634 -6.110 -0.112 1.00 0.00 C ATOM 157 O ILE A 8 0.293 -5.778 -1.229 1.00 0.00 O ATOM 158 CB ILE A 8 2.822 -4.965 0.439 1.00 0.00 C ATOM 159 CG1 ILE A 8 2.537 -4.451 1.857 1.00 0.00 C ATOM 160 CG2 ILE A 8 2.331 -3.944 -0.592 1.00 0.00 C ATOM 161 CD1 ILE A 8 1.146 -3.811 1.915 1.00 0.00 C ATOM 0 H ILE A 8 3.729 -6.520 -1.154 1.00 0.00 H new ATOM 0 HA ILE A 8 2.147 -6.926 1.128 1.00 0.00 H new ATOM 0 HB ILE A 8 3.896 -5.103 0.313 1.00 0.00 H new ATOM 0 HG12 ILE A 8 2.597 -5.274 2.569 1.00 0.00 H new ATOM 0 HG13 ILE A 8 3.294 -3.722 2.147 1.00 0.00 H new ATOM 0 HG21 ILE A 8 2.839 -2.993 -0.433 1.00 0.00 H new ATOM 0 HG22 ILE A 8 2.548 -4.308 -1.596 1.00 0.00 H new ATOM 0 HG23 ILE A 8 1.256 -3.804 -0.481 1.00 0.00 H new ATOM 0 HD11 ILE A 8 0.954 -3.450 2.925 1.00 0.00 H new ATOM 0 HD12 ILE A 8 1.100 -2.976 1.216 1.00 0.00 H new ATOM 0 HD13 ILE A 8 0.393 -4.552 1.645 1.00 0.00 H new ATOM 173 N PRO A 9 -0.195 -6.336 0.871 1.00 0.00 N ATOM 174 CA PRO A 9 -1.662 -6.195 0.685 1.00 0.00 C ATOM 175 C PRO A 9 -2.069 -4.724 0.580 1.00 0.00 C ATOM 176 O PRO A 9 -2.656 -4.167 1.488 1.00 0.00 O ATOM 177 CB PRO A 9 -2.244 -6.822 1.948 1.00 0.00 C ATOM 178 CG PRO A 9 -1.163 -6.698 2.975 1.00 0.00 C ATOM 179 CD PRO A 9 0.151 -6.739 2.239 1.00 0.00 C ATOM 0 HA PRO A 9 -2.014 -6.667 -0.232 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -3.150 -6.305 2.264 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -2.514 -7.865 1.783 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -1.265 -5.766 3.531 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -1.225 -7.510 3.700 1.00 0.00 H new ATOM 0 HD2 PRO A 9 0.879 -6.060 2.683 1.00 0.00 H new ATOM 0 HD3 PRO A 9 0.590 -7.736 2.262 1.00 0.00 H new ATOM 187 N LYS A 10 -1.779 -4.090 -0.523 1.00 0.00 N ATOM 188 CA LYS A 10 -2.170 -2.660 -0.682 1.00 0.00 C ATOM 189 C LYS A 10 -3.649 -2.569 -1.070 1.00 0.00 C ATOM 190 O LYS A 10 -4.233 -1.504 -1.096 1.00 0.00 O ATOM 191 CB LYS A 10 -1.286 -2.131 -1.812 1.00 0.00 C ATOM 192 CG LYS A 10 -0.254 -1.158 -1.240 1.00 0.00 C ATOM 193 CD LYS A 10 0.599 -0.592 -2.378 1.00 0.00 C ATOM 194 CE LYS A 10 0.058 0.779 -2.791 1.00 0.00 C ATOM 195 NZ LYS A 10 -1.124 0.487 -3.648 1.00 0.00 N ATOM 0 H LYS A 10 -1.290 -4.499 -1.319 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.040 -2.086 0.236 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -0.783 -2.959 -2.312 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.898 -1.630 -2.562 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -0.756 -0.348 -0.710 1.00 0.00 H new ATOM 0 HG3 LYS A 10 0.380 -1.668 -0.515 1.00 0.00 H new ATOM 0 HD2 LYS A 10 1.637 -0.503 -2.059 1.00 0.00 H new ATOM 0 HD3 LYS A 10 0.584 -1.272 -3.230 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -0.223 1.371 -1.920 1.00 0.00 H new ATOM 0 HE3 LYS A 10 0.809 1.351 -3.336 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -1.191 1.200 -4.402 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -1.021 -0.457 -4.072 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -1.988 0.514 -3.069 1.00 0.00 H new ATOM 209 N PHE A 11 -4.254 -3.686 -1.375 1.00 0.00 N ATOM 210 CA PHE A 11 -5.693 -3.685 -1.767 1.00 0.00 C ATOM 211 C PHE A 11 -6.571 -3.285 -0.577 1.00 0.00 C ATOM 212 O PHE A 11 -7.626 -2.705 -0.740 1.00 0.00 O ATOM 213 CB PHE A 11 -5.987 -5.128 -2.181 1.00 0.00 C ATOM 214 CG PHE A 11 -7.333 -5.194 -2.863 1.00 0.00 C ATOM 215 CD1 PHE A 11 -8.497 -4.908 -2.140 1.00 0.00 C ATOM 216 CD2 PHE A 11 -7.417 -5.544 -4.216 1.00 0.00 C ATOM 217 CE1 PHE A 11 -9.745 -4.969 -2.770 1.00 0.00 C ATOM 218 CE2 PHE A 11 -8.665 -5.605 -4.846 1.00 0.00 C ATOM 219 CZ PHE A 11 -9.829 -5.318 -4.123 1.00 0.00 C ATOM 0 H PHE A 11 -3.810 -4.604 -1.369 1.00 0.00 H new ATOM 0 HA PHE A 11 -5.901 -2.974 -2.567 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -5.209 -5.490 -2.853 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -5.979 -5.777 -1.305 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -8.432 -4.640 -1.096 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -6.519 -5.767 -4.773 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -10.643 -4.747 -2.213 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -8.730 -5.873 -5.890 1.00 0.00 H new ATOM 0 HZ PHE A 11 -10.792 -5.366 -4.609 1.00 0.00 H new ATOM 229 N LEU A 12 -6.145 -3.596 0.617 1.00 0.00 N ATOM 230 CA LEU A 12 -6.960 -3.241 1.815 1.00 0.00 C ATOM 231 C LEU A 12 -7.244 -1.737 1.847 1.00 0.00 C ATOM 232 O LEU A 12 -8.291 -1.305 2.285 1.00 0.00 O ATOM 233 CB LEU A 12 -6.103 -3.649 3.012 1.00 0.00 C ATOM 234 CG LEU A 12 -6.902 -4.588 3.915 1.00 0.00 C ATOM 235 CD1 LEU A 12 -7.216 -5.880 3.158 1.00 0.00 C ATOM 236 CD2 LEU A 12 -6.079 -4.917 5.161 1.00 0.00 C ATOM 0 H LEU A 12 -5.269 -4.080 0.815 1.00 0.00 H new ATOM 0 HA LEU A 12 -7.928 -3.742 1.814 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -5.193 -4.143 2.670 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -5.795 -2.765 3.570 1.00 0.00 H new ATOM 0 HG LEU A 12 -7.833 -4.104 4.210 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -7.786 -6.550 3.802 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -7.801 -5.647 2.268 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -6.285 -6.365 2.864 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -6.648 -5.587 5.806 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -5.149 -5.401 4.865 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -5.853 -3.998 5.701 1.00 0.00 H new ATOM 248 N HIS A 13 -6.321 -0.935 1.392 1.00 0.00 N ATOM 249 CA HIS A 13 -6.548 0.537 1.408 1.00 0.00 C ATOM 250 C HIS A 13 -7.652 0.919 0.419 1.00 0.00 C ATOM 251 O HIS A 13 -8.345 1.900 0.599 1.00 0.00 O ATOM 252 CB HIS A 13 -5.213 1.152 0.995 1.00 0.00 C ATOM 253 CG HIS A 13 -4.988 2.415 1.781 1.00 0.00 C ATOM 254 ND1 HIS A 13 -3.798 2.674 2.442 1.00 0.00 N ATOM 255 CD2 HIS A 13 -5.796 3.497 2.025 1.00 0.00 C ATOM 256 CE1 HIS A 13 -3.922 3.870 3.047 1.00 0.00 C ATOM 257 NE2 HIS A 13 -5.121 4.415 2.825 1.00 0.00 N ATOM 0 H HIS A 13 -5.423 -1.234 1.011 1.00 0.00 H new ATOM 0 HA HIS A 13 -6.871 0.892 2.387 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -4.402 0.447 1.177 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -5.213 1.369 -0.073 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -6.803 3.618 1.653 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -3.147 4.332 3.640 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -5.468 5.311 3.168 1.00 0.00 H new ATOM 265 N SER A 14 -7.830 0.150 -0.622 1.00 0.00 N ATOM 266 CA SER A 14 -8.899 0.477 -1.609 1.00 0.00 C ATOM 267 C SER A 14 -10.261 0.065 -1.051 1.00 0.00 C ATOM 268 O SER A 14 -11.295 0.415 -1.583 1.00 0.00 O ATOM 269 CB SER A 14 -8.559 -0.336 -2.858 1.00 0.00 C ATOM 270 OG SER A 14 -8.984 -1.679 -2.675 1.00 0.00 O ATOM 0 H SER A 14 -7.284 -0.686 -0.831 1.00 0.00 H new ATOM 0 HA SER A 14 -8.949 1.544 -1.828 1.00 0.00 H new ATOM 0 HB2 SER A 14 -9.048 0.096 -3.731 1.00 0.00 H new ATOM 0 HB3 SER A 14 -7.486 -0.305 -3.045 1.00 0.00 H new ATOM 0 HG SER A 14 -8.746 -1.977 -1.772 1.00 0.00 H new ATOM 276 N ALA A 15 -10.264 -0.669 0.024 1.00 0.00 N ATOM 277 CA ALA A 15 -11.553 -1.104 0.633 1.00 0.00 C ATOM 278 C ALA A 15 -12.266 0.098 1.252 1.00 0.00 C ATOM 279 O ALA A 15 -13.468 0.100 1.426 1.00 0.00 O ATOM 280 CB ALA A 15 -11.160 -2.111 1.714 1.00 0.00 C ATOM 0 H ALA A 15 -9.426 -0.989 0.511 1.00 0.00 H new ATOM 0 HA ALA A 15 -12.234 -1.540 -0.098 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -12.057 -2.480 2.211 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -10.629 -2.946 1.257 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -10.513 -1.626 2.445 1.00 0.00 H new ATOM 286 N LYS A 16 -11.528 1.124 1.582 1.00 0.00 N ATOM 287 CA LYS A 16 -12.155 2.331 2.186 1.00 0.00 C ATOM 288 C LYS A 16 -13.278 2.847 1.281 1.00 0.00 C ATOM 289 O LYS A 16 -14.168 3.550 1.718 1.00 0.00 O ATOM 290 CB LYS A 16 -11.022 3.354 2.279 1.00 0.00 C ATOM 291 CG LYS A 16 -11.551 4.653 2.888 1.00 0.00 C ATOM 292 CD LYS A 16 -10.520 5.215 3.870 1.00 0.00 C ATOM 293 CE LYS A 16 -9.642 6.246 3.156 1.00 0.00 C ATOM 294 NZ LYS A 16 -8.645 6.675 4.176 1.00 0.00 N ATOM 0 H LYS A 16 -10.517 1.177 1.458 1.00 0.00 H new ATOM 0 HA LYS A 16 -12.601 2.128 3.160 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -10.211 2.958 2.890 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -10.610 3.546 1.288 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -11.753 5.380 2.101 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -12.495 4.468 3.401 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -11.025 5.677 4.718 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -9.903 4.409 4.267 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -9.153 5.812 2.284 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -10.233 7.091 2.802 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -8.006 7.383 3.761 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -9.139 7.091 4.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -8.092 5.851 4.489 1.00 0.00 H new ATOM 308 N LYS A 17 -13.247 2.497 0.023 1.00 0.00 N ATOM 309 CA LYS A 17 -14.316 2.962 -0.908 1.00 0.00 C ATOM 310 C LYS A 17 -15.695 2.728 -0.285 1.00 0.00 C ATOM 311 O LYS A 17 -16.665 3.368 -0.638 1.00 0.00 O ATOM 312 CB LYS A 17 -14.148 2.105 -2.163 1.00 0.00 C ATOM 313 CG LYS A 17 -14.074 3.011 -3.393 1.00 0.00 C ATOM 314 CD LYS A 17 -13.774 2.168 -4.635 1.00 0.00 C ATOM 315 CE LYS A 17 -14.764 1.004 -4.722 1.00 0.00 C ATOM 316 NZ LYS A 17 -16.097 1.643 -4.896 1.00 0.00 N ATOM 0 H LYS A 17 -12.528 1.910 -0.400 1.00 0.00 H new ATOM 0 HA LYS A 17 -14.239 4.027 -1.126 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -13.243 1.503 -2.087 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -14.984 1.412 -2.258 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -15.016 3.544 -3.522 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -13.298 3.764 -3.256 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -13.844 2.785 -5.531 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -12.754 1.787 -4.590 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -14.529 0.348 -5.560 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -14.734 0.393 -3.820 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -16.764 0.952 -5.295 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -16.448 1.970 -3.973 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -16.012 2.454 -5.542 1.00 0.00 H new ATOM 330 N PHE A 18 -15.786 1.809 0.638 1.00 0.00 N ATOM 331 CA PHE A 18 -17.097 1.521 1.290 1.00 0.00 C ATOM 332 C PHE A 18 -17.385 2.555 2.385 1.00 0.00 C ATOM 333 O PHE A 18 -17.900 2.222 3.434 1.00 0.00 O ATOM 334 CB PHE A 18 -16.926 0.126 1.899 1.00 0.00 C ATOM 335 CG PHE A 18 -18.276 -0.540 2.070 1.00 0.00 C ATOM 336 CD1 PHE A 18 -19.455 0.213 1.989 1.00 0.00 C ATOM 337 CD2 PHE A 18 -18.343 -1.918 2.314 1.00 0.00 C ATOM 338 CE1 PHE A 18 -20.698 -0.412 2.152 1.00 0.00 C ATOM 339 CE2 PHE A 18 -19.586 -2.542 2.477 1.00 0.00 C ATOM 340 CZ PHE A 18 -20.763 -1.790 2.396 1.00 0.00 C ATOM 0 H PHE A 18 -15.006 1.243 0.970 1.00 0.00 H new ATOM 0 HA PHE A 18 -17.930 1.566 0.589 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -16.290 -0.484 1.257 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -16.425 0.202 2.864 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -19.405 1.275 1.801 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -17.435 -2.500 2.376 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -21.607 0.169 2.090 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -19.636 -3.604 2.665 1.00 0.00 H new ATOM 0 HZ PHE A 18 -21.721 -2.272 2.522 1.00 0.00 H new HETATM 350 N NH2 A 19 -17.076 3.807 2.183 1.00 0.00 N TER 353 NH2 A 19