USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 199 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= -0.344 (180deg=-2.44!) 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+ -141:sc= -1.64 (180deg=-3.12!) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.418 X(o=-0.42,f=-0.85) USER MOD Single : A 16 SER OG : rot 180:sc= -0.391 USER MOD Single : A 18 LYS NZ :NH3+ -117:sc= -0.0231 (180deg=-0.333) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -13.455 -5.532 8.812 1.00 0.00 N ATOM 2 CA LYS A 1 -12.403 -5.330 7.772 1.00 0.00 C ATOM 3 C LYS A 1 -12.889 -4.331 6.718 1.00 0.00 C ATOM 4 O LYS A 1 -14.068 -4.068 6.597 1.00 0.00 O ATOM 5 CB LYS A 1 -12.188 -6.708 7.145 1.00 0.00 C ATOM 6 CG LYS A 1 -13.531 -7.259 6.664 1.00 0.00 C ATOM 7 CD LYS A 1 -13.744 -8.660 7.242 1.00 0.00 C ATOM 8 CE LYS A 1 -15.227 -8.858 7.564 1.00 0.00 C ATOM 9 NZ LYS A 1 -15.729 -9.780 6.508 1.00 0.00 N ATOM 0 H1 LYS A 1 -13.518 -6.542 9.051 1.00 0.00 H new ATOM 0 H2 LYS A 1 -13.209 -4.989 9.664 1.00 0.00 H new ATOM 0 H3 LYS A 1 -14.372 -5.205 8.446 1.00 0.00 H new ATOM 0 HA LYS A 1 -11.481 -4.928 8.192 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -11.491 -6.636 6.310 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -11.743 -7.386 7.873 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -14.340 -6.598 6.976 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -13.552 -7.296 5.575 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -13.412 -9.414 6.528 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -13.145 -8.788 8.143 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -15.362 -9.285 8.558 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -15.765 -7.910 7.549 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -16.741 -9.964 6.661 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -15.594 -9.344 5.574 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -15.203 -10.676 6.551 1.00 0.00 H new ATOM 25 N TRP A 2 -11.989 -3.774 5.954 1.00 0.00 N ATOM 26 CA TRP A 2 -12.399 -2.794 4.908 1.00 0.00 C ATOM 27 C TRP A 2 -11.476 -2.907 3.693 1.00 0.00 C ATOM 28 O TRP A 2 -10.705 -3.837 3.571 1.00 0.00 O ATOM 29 CB TRP A 2 -12.254 -1.423 5.567 1.00 0.00 C ATOM 30 CG TRP A 2 -13.152 -0.441 4.882 1.00 0.00 C ATOM 31 CD1 TRP A 2 -12.788 0.804 4.498 1.00 0.00 C ATOM 32 CD2 TRP A 2 -14.548 -0.598 4.493 1.00 0.00 C ATOM 33 NE1 TRP A 2 -13.871 1.423 3.900 1.00 0.00 N ATOM 34 CE2 TRP A 2 -14.978 0.599 3.871 1.00 0.00 C ATOM 35 CE3 TRP A 2 -15.473 -1.651 4.617 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -16.279 0.745 3.389 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -16.783 -1.506 4.133 1.00 0.00 C ATOM 38 CH2 TRP A 2 -17.185 -0.310 3.521 1.00 0.00 C ATOM 0 H TRP A 2 -10.987 -3.955 6.009 1.00 0.00 H new ATOM 0 HA TRP A 2 -13.415 -2.967 4.554 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -12.508 -1.488 6.625 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -11.219 -1.087 5.508 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -11.811 1.243 4.636 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -13.854 2.372 3.526 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -15.174 -2.576 5.087 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -16.584 1.667 2.917 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -17.485 -2.320 4.233 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -18.195 -0.205 3.152 1.00 0.00 H new ATOM 49 N LYS A 3 -11.553 -1.966 2.794 1.00 0.00 N ATOM 50 CA LYS A 3 -10.684 -2.017 1.586 1.00 0.00 C ATOM 51 C LYS A 3 -9.220 -1.811 1.975 1.00 0.00 C ATOM 52 O LYS A 3 -8.327 -1.948 1.162 1.00 0.00 O ATOM 53 CB LYS A 3 -11.173 -0.875 0.698 1.00 0.00 C ATOM 54 CG LYS A 3 -12.218 -1.406 -0.284 1.00 0.00 C ATOM 55 CD LYS A 3 -12.880 -0.233 -1.012 1.00 0.00 C ATOM 56 CE LYS A 3 -13.723 0.578 -0.021 1.00 0.00 C ATOM 57 NZ LYS A 3 -14.818 1.176 -0.839 1.00 0.00 N ATOM 0 H LYS A 3 -12.181 -1.163 2.844 1.00 0.00 H new ATOM 0 HA LYS A 3 -10.740 -2.980 1.078 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -11.603 -0.082 1.310 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -10.335 -0.439 0.154 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -11.748 -2.076 -1.004 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -12.970 -1.988 0.249 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -12.119 0.404 -1.464 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -13.509 -0.603 -1.822 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -14.123 -0.058 0.769 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -13.126 1.351 0.464 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -15.437 1.746 -0.227 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -14.408 1.782 -1.578 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -15.374 0.417 -1.283 1.00 0.00 H new ATOM 71 N LEU A 4 -8.965 -1.489 3.211 1.00 0.00 N ATOM 72 CA LEU A 4 -7.555 -1.283 3.647 1.00 0.00 C ATOM 73 C LEU A 4 -6.715 -2.485 3.227 1.00 0.00 C ATOM 74 O LEU A 4 -5.554 -2.367 2.888 1.00 0.00 O ATOM 75 CB LEU A 4 -7.618 -1.167 5.172 1.00 0.00 C ATOM 76 CG LEU A 4 -6.237 -1.448 5.766 1.00 0.00 C ATOM 77 CD1 LEU A 4 -5.190 -0.589 5.055 1.00 0.00 C ATOM 78 CD2 LEU A 4 -6.247 -1.111 7.258 1.00 0.00 C ATOM 0 H LEU A 4 -9.669 -1.360 3.938 1.00 0.00 H new ATOM 0 HA LEU A 4 -7.101 -0.398 3.201 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -7.951 -0.169 5.457 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -8.347 -1.873 5.571 1.00 0.00 H new ATOM 0 HG LEU A 4 -5.991 -2.502 5.633 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -4.206 -0.790 5.479 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -5.183 -0.829 3.992 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -5.434 0.465 5.187 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -5.263 -1.311 7.683 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -6.493 -0.057 7.391 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -6.992 -1.724 7.765 1.00 0.00 H new ATOM 90 N PHE A 5 -7.308 -3.636 3.243 1.00 0.00 N ATOM 91 CA PHE A 5 -6.577 -4.870 2.841 1.00 0.00 C ATOM 92 C PHE A 5 -6.631 -5.028 1.325 1.00 0.00 C ATOM 93 O PHE A 5 -5.820 -5.704 0.725 1.00 0.00 O ATOM 94 CB PHE A 5 -7.325 -6.012 3.525 1.00 0.00 C ATOM 95 CG PHE A 5 -6.395 -6.746 4.462 1.00 0.00 C ATOM 96 CD1 PHE A 5 -5.258 -7.390 3.959 1.00 0.00 C ATOM 97 CD2 PHE A 5 -6.674 -6.789 5.834 1.00 0.00 C ATOM 98 CE1 PHE A 5 -4.401 -8.078 4.826 1.00 0.00 C ATOM 99 CE2 PHE A 5 -5.816 -7.475 6.702 1.00 0.00 C ATOM 100 CZ PHE A 5 -4.680 -8.121 6.197 1.00 0.00 C ATOM 0 H PHE A 5 -8.279 -3.782 3.520 1.00 0.00 H new ATOM 0 HA PHE A 5 -5.525 -4.846 3.127 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -8.178 -5.620 4.079 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -7.719 -6.700 2.777 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -5.042 -7.356 2.901 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -7.551 -6.293 6.222 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -3.525 -8.575 4.437 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -6.030 -7.506 7.760 1.00 0.00 H new ATOM 0 HZ PHE A 5 -4.019 -8.652 6.866 1.00 0.00 H new ATOM 110 N LYS A 6 -7.587 -4.402 0.708 1.00 0.00 N ATOM 111 CA LYS A 6 -7.716 -4.499 -0.775 1.00 0.00 C ATOM 112 C LYS A 6 -6.573 -3.744 -1.448 1.00 0.00 C ATOM 113 O LYS A 6 -6.260 -3.961 -2.602 1.00 0.00 O ATOM 114 CB LYS A 6 -9.060 -3.848 -1.105 1.00 0.00 C ATOM 115 CG LYS A 6 -10.196 -4.793 -0.715 1.00 0.00 C ATOM 116 CD LYS A 6 -10.607 -5.627 -1.930 1.00 0.00 C ATOM 117 CE LYS A 6 -11.525 -6.764 -1.479 1.00 0.00 C ATOM 118 NZ LYS A 6 -12.240 -7.195 -2.712 1.00 0.00 N ATOM 0 H LYS A 6 -8.291 -3.823 1.166 1.00 0.00 H new ATOM 0 HA LYS A 6 -7.671 -5.529 -1.128 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -9.159 -2.903 -0.570 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -9.113 -3.619 -2.169 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -9.877 -5.447 0.097 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -11.049 -4.222 -0.348 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -11.119 -4.999 -2.659 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -9.723 -6.032 -2.423 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -10.953 -7.585 -1.047 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -12.225 -6.426 -0.715 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -12.890 -7.974 -2.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -12.781 -6.395 -3.097 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -11.549 -7.518 -3.419 1.00 0.00 H new ATOM 132 N LYS A 7 -5.947 -2.864 -0.727 1.00 0.00 N ATOM 133 CA LYS A 7 -4.813 -2.088 -1.304 1.00 0.00 C ATOM 134 C LYS A 7 -3.599 -2.181 -0.379 1.00 0.00 C ATOM 135 O LYS A 7 -2.710 -1.355 -0.420 1.00 0.00 O ATOM 136 CB LYS A 7 -5.314 -0.645 -1.392 1.00 0.00 C ATOM 137 CG LYS A 7 -5.630 -0.300 -2.850 1.00 0.00 C ATOM 138 CD LYS A 7 -4.342 0.099 -3.573 1.00 0.00 C ATOM 139 CE LYS A 7 -4.180 1.620 -3.524 1.00 0.00 C ATOM 140 NZ LYS A 7 -2.870 1.889 -4.180 1.00 0.00 N ATOM 0 H LYS A 7 -6.171 -2.645 0.244 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.506 -2.465 -2.279 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.205 -0.520 -0.777 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -4.559 0.037 -1.001 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -6.087 -1.156 -3.346 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -6.351 0.516 -2.893 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.485 -0.384 -3.104 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -4.373 -0.241 -4.608 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -4.994 2.121 -4.048 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.190 1.985 -2.497 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -2.377 2.651 -3.672 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -2.288 1.027 -4.160 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -3.029 2.177 -5.167 1.00 0.00 H new ATOM 154 N ILE A 8 -3.558 -3.188 0.450 1.00 0.00 N ATOM 155 CA ILE A 8 -2.403 -3.353 1.382 1.00 0.00 C ATOM 156 C ILE A 8 -1.092 -3.320 0.590 1.00 0.00 C ATOM 157 O ILE A 8 -0.029 -3.095 1.133 1.00 0.00 O ATOM 158 CB ILE A 8 -2.647 -4.723 2.044 1.00 0.00 C ATOM 159 CG1 ILE A 8 -2.946 -4.513 3.530 1.00 0.00 C ATOM 160 CG2 ILE A 8 -1.423 -5.640 1.904 1.00 0.00 C ATOM 161 CD1 ILE A 8 -1.721 -3.901 4.214 1.00 0.00 C ATOM 0 H ILE A 8 -4.277 -3.907 0.523 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.323 -2.561 2.127 1.00 0.00 H new ATOM 0 HB ILE A 8 -3.490 -5.199 1.544 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -3.808 -3.857 3.650 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.201 -5.463 3.999 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -1.629 -6.598 2.382 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -1.208 -5.800 0.848 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -0.562 -5.174 2.383 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -1.933 -3.751 5.273 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -0.870 -4.573 4.106 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -1.487 -2.942 3.751 1.00 0.00 H new ATOM 173 N GLY A 9 -1.167 -3.544 -0.688 1.00 0.00 N ATOM 174 CA GLY A 9 0.065 -3.526 -1.523 1.00 0.00 C ATOM 175 C GLY A 9 0.486 -2.078 -1.761 1.00 0.00 C ATOM 176 O GLY A 9 0.609 -1.633 -2.885 1.00 0.00 O ATOM 0 H GLY A 9 -2.031 -3.740 -1.194 1.00 0.00 H new ATOM 0 HA2 GLY A 9 0.865 -4.073 -1.024 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.118 -4.026 -2.474 1.00 0.00 H new ATOM 180 N ILE A 10 0.694 -1.332 -0.711 1.00 0.00 N ATOM 181 CA ILE A 10 1.091 0.092 -0.877 1.00 0.00 C ATOM 182 C ILE A 10 1.673 0.625 0.419 1.00 0.00 C ATOM 183 O ILE A 10 2.680 1.306 0.440 1.00 0.00 O ATOM 184 CB ILE A 10 -0.211 0.799 -1.228 1.00 0.00 C ATOM 185 CG1 ILE A 10 0.086 2.197 -1.771 1.00 0.00 C ATOM 186 CG2 ILE A 10 -1.100 0.901 0.009 1.00 0.00 C ATOM 187 CD1 ILE A 10 0.292 2.125 -3.285 1.00 0.00 C ATOM 0 H ILE A 10 0.606 -1.648 0.255 1.00 0.00 H new ATOM 0 HA ILE A 10 1.856 0.239 -1.639 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.732 0.223 -1.993 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -0.738 2.872 -1.537 1.00 0.00 H new ATOM 0 HG13 ILE A 10 0.977 2.603 -1.291 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -2.029 1.408 -0.251 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.324 -0.099 0.379 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.582 1.467 0.783 1.00 0.00 H new ATOM 0 HD11 ILE A 10 0.504 3.122 -3.671 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.130 1.464 -3.507 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -0.611 1.737 -3.757 1.00 0.00 H new ATOM 199 N GLY A 11 1.050 0.302 1.496 1.00 0.00 N ATOM 200 CA GLY A 11 1.557 0.764 2.816 1.00 0.00 C ATOM 201 C GLY A 11 2.995 0.304 2.967 1.00 0.00 C ATOM 202 O GLY A 11 3.926 1.082 2.905 1.00 0.00 O ATOM 0 H GLY A 11 0.204 -0.266 1.531 1.00 0.00 H new ATOM 0 HA2 GLY A 11 1.497 1.850 2.886 1.00 0.00 H new ATOM 0 HA3 GLY A 11 0.943 0.359 3.620 1.00 0.00 H new ATOM 206 N LYS A 12 3.177 -0.963 3.147 1.00 0.00 N ATOM 207 CA LYS A 12 4.554 -1.504 3.287 1.00 0.00 C ATOM 208 C LYS A 12 5.186 -1.659 1.905 1.00 0.00 C ATOM 209 O LYS A 12 6.358 -1.953 1.776 1.00 0.00 O ATOM 210 CB LYS A 12 4.390 -2.860 3.971 1.00 0.00 C ATOM 211 CG LYS A 12 3.934 -2.646 5.417 1.00 0.00 C ATOM 212 CD LYS A 12 3.980 -3.976 6.174 1.00 0.00 C ATOM 213 CE LYS A 12 4.947 -3.858 7.355 1.00 0.00 C ATOM 214 NZ LYS A 12 4.592 -4.990 8.256 1.00 0.00 N ATOM 0 H LYS A 12 2.431 -1.656 3.204 1.00 0.00 H new ATOM 0 HA LYS A 12 5.205 -0.848 3.865 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.660 -3.465 3.433 1.00 0.00 H new ATOM 0 HB3 LYS A 12 5.333 -3.406 3.952 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.577 -1.915 5.907 1.00 0.00 H new ATOM 0 HG3 LYS A 12 2.922 -2.242 5.433 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.984 -4.238 6.531 1.00 0.00 H new ATOM 0 HD3 LYS A 12 4.300 -4.776 5.506 1.00 0.00 H new ATOM 0 HE2 LYS A 12 5.984 -3.926 7.025 1.00 0.00 H new ATOM 0 HE3 LYS A 12 4.836 -2.900 7.862 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 5.212 -4.977 9.091 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 3.602 -4.895 8.559 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 4.714 -5.889 7.748 1.00 0.00 H new ATOM 228 N PHE A 13 4.424 -1.442 0.866 1.00 0.00 N ATOM 229 CA PHE A 13 4.997 -1.555 -0.502 1.00 0.00 C ATOM 230 C PHE A 13 6.002 -0.431 -0.694 1.00 0.00 C ATOM 231 O PHE A 13 7.001 -0.568 -1.372 1.00 0.00 O ATOM 232 CB PHE A 13 3.807 -1.392 -1.445 1.00 0.00 C ATOM 233 CG PHE A 13 3.687 -2.600 -2.340 1.00 0.00 C ATOM 234 CD1 PHE A 13 3.201 -3.808 -1.823 1.00 0.00 C ATOM 235 CD2 PHE A 13 4.057 -2.515 -3.688 1.00 0.00 C ATOM 236 CE1 PHE A 13 3.087 -4.929 -2.652 1.00 0.00 C ATOM 237 CE2 PHE A 13 3.942 -3.638 -4.518 1.00 0.00 C ATOM 238 CZ PHE A 13 3.458 -4.846 -4.000 1.00 0.00 C ATOM 0 H PHE A 13 3.436 -1.193 0.907 1.00 0.00 H new ATOM 0 HA PHE A 13 5.512 -2.499 -0.682 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.891 -1.264 -0.868 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.932 -0.493 -2.049 1.00 0.00 H new ATOM 0 HD1 PHE A 13 2.914 -3.874 -0.784 1.00 0.00 H new ATOM 0 HD2 PHE A 13 4.431 -1.584 -4.088 1.00 0.00 H new ATOM 0 HE1 PHE A 13 2.712 -5.860 -2.252 1.00 0.00 H new ATOM 0 HE2 PHE A 13 4.227 -3.572 -5.558 1.00 0.00 H new ATOM 0 HZ PHE A 13 3.371 -5.712 -4.639 1.00 0.00 H new ATOM 248 N LEU A 14 5.742 0.678 -0.073 1.00 0.00 N ATOM 249 CA LEU A 14 6.673 1.831 -0.180 1.00 0.00 C ATOM 250 C LEU A 14 7.859 1.616 0.748 1.00 0.00 C ATOM 251 O LEU A 14 8.870 2.283 0.654 1.00 0.00 O ATOM 252 CB LEU A 14 5.852 3.049 0.244 1.00 0.00 C ATOM 253 CG LEU A 14 5.860 4.088 -0.881 1.00 0.00 C ATOM 254 CD1 LEU A 14 5.584 3.397 -2.220 1.00 0.00 C ATOM 255 CD2 LEU A 14 4.779 5.137 -0.612 1.00 0.00 C ATOM 0 H LEU A 14 4.920 0.839 0.509 1.00 0.00 H new ATOM 0 HA LEU A 14 7.075 1.957 -1.185 1.00 0.00 H new ATOM 0 HB2 LEU A 14 4.828 2.750 0.470 1.00 0.00 H new ATOM 0 HB3 LEU A 14 6.266 3.481 1.155 1.00 0.00 H new ATOM 0 HG LEU A 14 6.835 4.573 -0.921 1.00 0.00 H new ATOM 0 HD11 LEU A 14 5.590 4.138 -3.020 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.356 2.651 -2.410 1.00 0.00 H new ATOM 0 HD13 LEU A 14 4.610 2.910 -2.184 1.00 0.00 H new ATOM 0 HD21 LEU A 14 4.783 5.877 -1.412 1.00 0.00 H new ATOM 0 HD22 LEU A 14 3.804 4.652 -0.572 1.00 0.00 H new ATOM 0 HD23 LEU A 14 4.979 5.630 0.339 1.00 0.00 H new ATOM 267 N HIS A 15 7.755 0.667 1.627 1.00 0.00 N ATOM 268 CA HIS A 15 8.890 0.382 2.538 1.00 0.00 C ATOM 269 C HIS A 15 10.068 -0.079 1.690 1.00 0.00 C ATOM 270 O HIS A 15 11.220 0.146 2.004 1.00 0.00 O ATOM 271 CB HIS A 15 8.393 -0.746 3.446 1.00 0.00 C ATOM 272 CG HIS A 15 8.814 -0.498 4.869 1.00 0.00 C ATOM 273 ND1 HIS A 15 9.731 0.482 5.218 1.00 0.00 N ATOM 274 CD2 HIS A 15 8.448 -1.104 6.047 1.00 0.00 C ATOM 275 CE1 HIS A 15 9.881 0.440 6.555 1.00 0.00 C ATOM 276 NE2 HIS A 15 9.122 -0.510 7.109 1.00 0.00 N ATOM 0 H HIS A 15 6.934 0.076 1.755 1.00 0.00 H new ATOM 0 HA HIS A 15 9.211 1.242 3.125 1.00 0.00 H new ATOM 0 HB2 HIS A 15 7.307 -0.816 3.388 1.00 0.00 H new ATOM 0 HB3 HIS A 15 8.793 -1.700 3.103 1.00 0.00 H new ATOM 0 HD2 HIS A 15 7.744 -1.918 6.135 1.00 0.00 H new ATOM 0 HE1 HIS A 15 10.535 1.094 7.112 1.00 0.00 H new ATOM 0 HE2 HIS A 15 9.052 -0.748 8.098 1.00 0.00 H new ATOM 284 N SER A 16 9.763 -0.711 0.598 1.00 0.00 N ATOM 285 CA SER A 16 10.829 -1.198 -0.318 1.00 0.00 C ATOM 286 C SER A 16 11.371 -0.043 -1.146 1.00 0.00 C ATOM 287 O SER A 16 12.525 -0.022 -1.527 1.00 0.00 O ATOM 288 CB SER A 16 10.140 -2.220 -1.215 1.00 0.00 C ATOM 289 OG SER A 16 11.096 -3.170 -1.666 1.00 0.00 O ATOM 0 H SER A 16 8.810 -0.915 0.295 1.00 0.00 H new ATOM 0 HA SER A 16 11.673 -1.631 0.219 1.00 0.00 H new ATOM 0 HB2 SER A 16 9.342 -2.722 -0.668 1.00 0.00 H new ATOM 0 HB3 SER A 16 9.677 -1.720 -2.066 1.00 0.00 H new ATOM 0 HG SER A 16 10.655 -3.829 -2.242 1.00 0.00 H new ATOM 295 N ALA A 17 10.547 0.922 -1.425 1.00 0.00 N ATOM 296 CA ALA A 17 11.015 2.086 -2.225 1.00 0.00 C ATOM 297 C ALA A 17 12.297 2.642 -1.614 1.00 0.00 C ATOM 298 O ALA A 17 13.077 3.305 -2.268 1.00 0.00 O ATOM 299 CB ALA A 17 9.886 3.114 -2.153 1.00 0.00 C ATOM 0 H ALA A 17 9.570 0.957 -1.135 1.00 0.00 H new ATOM 0 HA ALA A 17 11.238 1.819 -3.258 1.00 0.00 H new ATOM 0 HB1 ALA A 17 10.164 4.001 -2.723 1.00 0.00 H new ATOM 0 HB2 ALA A 17 8.976 2.685 -2.571 1.00 0.00 H new ATOM 0 HB3 ALA A 17 9.712 3.391 -1.113 1.00 0.00 H new ATOM 305 N LYS A 18 12.523 2.361 -0.365 1.00 0.00 N ATOM 306 CA LYS A 18 13.761 2.858 0.294 1.00 0.00 C ATOM 307 C LYS A 18 14.973 2.114 -0.269 1.00 0.00 C ATOM 308 O LYS A 18 16.096 2.570 -0.186 1.00 0.00 O ATOM 309 CB LYS A 18 13.572 2.557 1.783 1.00 0.00 C ATOM 310 CG LYS A 18 14.018 3.763 2.612 1.00 0.00 C ATOM 311 CD LYS A 18 12.787 4.481 3.175 1.00 0.00 C ATOM 312 CE LYS A 18 12.201 5.410 2.110 1.00 0.00 C ATOM 313 NZ LYS A 18 13.083 6.612 2.118 1.00 0.00 N ATOM 0 H LYS A 18 11.905 1.809 0.230 1.00 0.00 H new ATOM 0 HA LYS A 18 13.931 3.921 0.125 1.00 0.00 H new ATOM 0 HB2 LYS A 18 12.526 2.329 1.988 1.00 0.00 H new ATOM 0 HB3 LYS A 18 14.151 1.677 2.063 1.00 0.00 H new ATOM 0 HG2 LYS A 18 14.666 3.438 3.426 1.00 0.00 H new ATOM 0 HG3 LYS A 18 14.600 4.447 1.994 1.00 0.00 H new ATOM 0 HD2 LYS A 18 12.039 3.752 3.487 1.00 0.00 H new ATOM 0 HD3 LYS A 18 13.062 5.054 4.060 1.00 0.00 H new ATOM 0 HE2 LYS A 18 12.194 4.932 1.130 1.00 0.00 H new ATOM 0 HE3 LYS A 18 11.170 5.676 2.342 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 12.531 7.446 2.403 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 13.862 6.466 2.791 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 13.472 6.763 1.166 1.00 0.00 H new ATOM 327 N LYS A 19 14.741 0.970 -0.847 1.00 0.00 N ATOM 328 CA LYS A 19 15.861 0.176 -1.431 1.00 0.00 C ATOM 329 C LYS A 19 16.148 0.629 -2.863 1.00 0.00 C ATOM 330 O LYS A 19 17.206 0.380 -3.405 1.00 0.00 O ATOM 331 CB LYS A 19 15.374 -1.274 -1.412 1.00 0.00 C ATOM 332 CG LYS A 19 16.426 -2.178 -2.061 1.00 0.00 C ATOM 333 CD LYS A 19 17.141 -2.992 -0.980 1.00 0.00 C ATOM 334 CE LYS A 19 16.122 -3.845 -0.220 1.00 0.00 C ATOM 335 NZ LYS A 19 16.822 -5.131 0.057 1.00 0.00 N ATOM 0 H LYS A 19 13.818 0.546 -0.942 1.00 0.00 H new ATOM 0 HA LYS A 19 16.788 0.302 -0.871 1.00 0.00 H new ATOM 0 HB2 LYS A 19 15.189 -1.593 -0.386 1.00 0.00 H new ATOM 0 HB3 LYS A 19 14.428 -1.358 -1.947 1.00 0.00 H new ATOM 0 HG2 LYS A 19 15.952 -2.846 -2.780 1.00 0.00 H new ATOM 0 HG3 LYS A 19 17.147 -1.575 -2.613 1.00 0.00 H new ATOM 0 HD2 LYS A 19 17.899 -3.631 -1.433 1.00 0.00 H new ATOM 0 HD3 LYS A 19 17.658 -2.325 -0.290 1.00 0.00 H new ATOM 0 HE2 LYS A 19 15.812 -3.358 0.704 1.00 0.00 H new ATOM 0 HE3 LYS A 19 15.222 -4.006 -0.813 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 16.185 -5.768 0.576 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 17.100 -5.576 -0.841 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 17.671 -4.948 0.629 1.00 0.00 H new ATOM 349 N PHE A 20 15.213 1.291 -3.477 1.00 0.00 N ATOM 350 CA PHE A 20 15.424 1.762 -4.877 1.00 0.00 C ATOM 351 C PHE A 20 15.496 3.290 -4.918 1.00 0.00 C ATOM 352 O PHE A 20 15.136 3.904 -5.903 1.00 0.00 O ATOM 353 CB PHE A 20 14.209 1.263 -5.658 1.00 0.00 C ATOM 354 CG PHE A 20 13.984 -0.199 -5.361 1.00 0.00 C ATOM 355 CD1 PHE A 20 13.212 -0.579 -4.258 1.00 0.00 C ATOM 356 CD2 PHE A 20 14.547 -1.174 -6.191 1.00 0.00 C ATOM 357 CE1 PHE A 20 13.004 -1.936 -3.984 1.00 0.00 C ATOM 358 CE2 PHE A 20 14.340 -2.532 -5.919 1.00 0.00 C ATOM 359 CZ PHE A 20 13.567 -2.912 -4.815 1.00 0.00 C ATOM 0 H PHE A 20 14.308 1.529 -3.072 1.00 0.00 H new ATOM 0 HA PHE A 20 16.358 1.388 -5.297 1.00 0.00 H new ATOM 0 HB2 PHE A 20 13.326 1.840 -5.385 1.00 0.00 H new ATOM 0 HB3 PHE A 20 14.366 1.408 -6.727 1.00 0.00 H new ATOM 0 HD1 PHE A 20 12.777 0.174 -3.618 1.00 0.00 H new ATOM 0 HD2 PHE A 20 15.142 -0.879 -7.043 1.00 0.00 H new ATOM 0 HE1 PHE A 20 12.409 -2.230 -3.132 1.00 0.00 H new ATOM 0 HE2 PHE A 20 14.776 -3.285 -6.559 1.00 0.00 H new ATOM 0 HZ PHE A 20 13.405 -3.959 -4.604 1.00 0.00 H new HETATM 369 N NH2 A 21 15.955 3.935 -3.880 1.00 0.00 N TER 372 NH2 A 21