USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=6 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+ 133:sc= 0.979 (180deg=-1.23!) 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+ -128:sc= 0 (180deg=-0.154) USER MOD Single : A 7 LYS NZ :NH3+ -111:sc= -0.017 (180deg=-0.424) USER MOD Single : A 12 LYS NZ :NH3+ -120:sc= 0 (180deg=-0.0538) USER MOD Single : A 15 HIS : no HE2:sc= -0.623 X(o=-0.62,f=-0.47) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -11.633 -11.587 -3.100 1.00 0.00 N ATOM 2 CA LYS A 1 -11.834 -11.422 -1.632 1.00 0.00 C ATOM 3 C LYS A 1 -10.482 -11.251 -0.938 1.00 0.00 C ATOM 4 O LYS A 1 -10.107 -12.027 -0.082 1.00 0.00 O ATOM 5 CB LYS A 1 -12.519 -12.714 -1.182 1.00 0.00 C ATOM 6 CG LYS A 1 -13.977 -12.415 -0.818 1.00 0.00 C ATOM 7 CD LYS A 1 -14.840 -13.646 -1.107 1.00 0.00 C ATOM 8 CE LYS A 1 -15.733 -13.941 0.101 1.00 0.00 C ATOM 9 NZ LYS A 1 -17.047 -14.334 -0.480 1.00 0.00 N ATOM 0 H1 LYS A 1 -12.202 -12.388 -3.440 1.00 0.00 H new ATOM 0 H2 LYS A 1 -11.929 -10.719 -3.591 1.00 0.00 H new ATOM 0 H3 LYS A 1 -10.628 -11.769 -3.294 1.00 0.00 H new ATOM 0 HA LYS A 1 -12.429 -10.543 -1.385 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -12.476 -13.458 -1.978 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -11.997 -13.136 -0.323 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -14.052 -12.145 0.235 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -14.338 -11.562 -1.392 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -15.453 -13.474 -1.992 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -14.205 -14.506 -1.322 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -15.317 -14.741 0.714 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -15.831 -13.066 0.743 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -17.714 -14.552 0.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -17.422 -13.551 -1.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -16.924 -15.174 -1.081 1.00 0.00 H new ATOM 25 N TRP A 2 -9.745 -10.239 -1.308 1.00 0.00 N ATOM 26 CA TRP A 2 -8.408 -10.014 -0.679 1.00 0.00 C ATOM 27 C TRP A 2 -8.109 -8.524 -0.611 1.00 0.00 C ATOM 28 O TRP A 2 -6.982 -8.088 -0.742 1.00 0.00 O ATOM 29 CB TRP A 2 -7.382 -10.726 -1.570 1.00 0.00 C ATOM 30 CG TRP A 2 -7.964 -11.008 -2.922 1.00 0.00 C ATOM 31 CD1 TRP A 2 -8.842 -11.996 -3.188 1.00 0.00 C ATOM 32 CD2 TRP A 2 -7.739 -10.307 -4.176 1.00 0.00 C ATOM 33 NE1 TRP A 2 -9.163 -11.958 -4.533 1.00 0.00 N ATOM 34 CE2 TRP A 2 -8.506 -10.934 -5.185 1.00 0.00 C ATOM 35 CE3 TRP A 2 -6.947 -9.205 -4.533 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -8.489 -10.482 -6.506 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -6.926 -8.744 -5.860 1.00 0.00 C ATOM 38 CH2 TRP A 2 -7.695 -9.382 -6.845 1.00 0.00 C ATOM 0 H TRP A 2 -10.009 -9.557 -2.019 1.00 0.00 H new ATOM 0 HA TRP A 2 -8.377 -10.402 0.339 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -6.491 -10.107 -1.674 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -7.070 -11.659 -1.101 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -9.231 -12.702 -2.469 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -9.806 -12.607 -4.987 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -6.350 -8.708 -3.783 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -9.084 -10.977 -7.259 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -6.314 -7.894 -6.123 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -7.674 -9.024 -7.864 1.00 0.00 H new ATOM 49 N LYS A 3 -9.121 -7.751 -0.397 1.00 0.00 N ATOM 50 CA LYS A 3 -8.936 -6.272 -0.302 1.00 0.00 C ATOM 51 C LYS A 3 -8.183 -5.926 0.985 1.00 0.00 C ATOM 52 O LYS A 3 -7.810 -4.793 1.215 1.00 0.00 O ATOM 53 CB LYS A 3 -10.350 -5.683 -0.270 1.00 0.00 C ATOM 54 CG LYS A 3 -10.285 -4.239 0.239 1.00 0.00 C ATOM 55 CD LYS A 3 -11.642 -3.553 0.047 1.00 0.00 C ATOM 56 CE LYS A 3 -11.506 -2.061 0.374 1.00 0.00 C ATOM 57 NZ LYS A 3 -12.538 -1.378 -0.460 1.00 0.00 N ATOM 0 H LYS A 3 -10.082 -8.074 -0.281 1.00 0.00 H new ATOM 0 HA LYS A 3 -8.356 -5.875 -1.136 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -10.790 -5.710 -1.267 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -10.991 -6.281 0.378 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -10.009 -4.229 1.293 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -9.512 -3.690 -0.298 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -11.986 -3.682 -0.979 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -12.389 -4.012 0.694 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -11.672 -1.874 1.435 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -10.506 -1.697 0.139 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -12.502 -0.353 -0.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -12.352 -1.566 -1.466 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -13.481 -1.738 -0.209 1.00 0.00 H new ATOM 71 N LEU A 4 -7.960 -6.895 1.825 1.00 0.00 N ATOM 72 CA LEU A 4 -7.233 -6.626 3.098 1.00 0.00 C ATOM 73 C LEU A 4 -5.763 -6.335 2.807 1.00 0.00 C ATOM 74 O LEU A 4 -5.053 -5.766 3.612 1.00 0.00 O ATOM 75 CB LEU A 4 -7.410 -7.904 3.938 1.00 0.00 C ATOM 76 CG LEU A 4 -6.214 -8.854 3.769 1.00 0.00 C ATOM 77 CD1 LEU A 4 -6.328 -9.993 4.782 1.00 0.00 C ATOM 78 CD2 LEU A 4 -6.209 -9.434 2.352 1.00 0.00 C ATOM 0 H LEU A 4 -8.249 -7.863 1.687 1.00 0.00 H new ATOM 0 HA LEU A 4 -7.616 -5.754 3.629 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -7.520 -7.638 4.989 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -8.327 -8.413 3.640 1.00 0.00 H new ATOM 0 HG LEU A 4 -5.288 -8.303 3.935 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -5.481 -10.670 4.666 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -6.329 -9.583 5.792 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -7.255 -10.540 4.612 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -5.359 -10.107 2.237 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -7.134 -9.985 2.181 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -6.130 -8.624 1.627 1.00 0.00 H new ATOM 90 N PHE A 5 -5.310 -6.728 1.658 1.00 0.00 N ATOM 91 CA PHE A 5 -3.888 -6.486 1.290 1.00 0.00 C ATOM 92 C PHE A 5 -3.733 -5.091 0.692 1.00 0.00 C ATOM 93 O PHE A 5 -2.663 -4.519 0.681 1.00 0.00 O ATOM 94 CB PHE A 5 -3.565 -7.558 0.253 1.00 0.00 C ATOM 95 CG PHE A 5 -2.651 -8.591 0.868 1.00 0.00 C ATOM 96 CD1 PHE A 5 -2.796 -8.937 2.217 1.00 0.00 C ATOM 97 CD2 PHE A 5 -1.659 -9.202 0.092 1.00 0.00 C ATOM 98 CE1 PHE A 5 -1.948 -9.893 2.790 1.00 0.00 C ATOM 99 CE2 PHE A 5 -0.812 -10.160 0.666 1.00 0.00 C ATOM 100 CZ PHE A 5 -0.956 -10.505 2.014 1.00 0.00 C ATOM 0 H PHE A 5 -5.864 -7.210 0.950 1.00 0.00 H new ATOM 0 HA PHE A 5 -3.219 -6.537 2.149 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -4.483 -8.030 -0.096 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -3.088 -7.106 -0.617 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -3.562 -8.467 2.816 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -1.546 -8.935 -0.948 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -2.059 -10.158 3.831 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -0.047 -10.632 0.067 1.00 0.00 H new ATOM 0 HZ PHE A 5 -0.303 -11.243 2.456 1.00 0.00 H new ATOM 110 N LYS A 6 -4.801 -4.548 0.194 1.00 0.00 N ATOM 111 CA LYS A 6 -4.742 -3.186 -0.413 1.00 0.00 C ATOM 112 C LYS A 6 -3.943 -2.246 0.480 1.00 0.00 C ATOM 113 O LYS A 6 -3.101 -1.499 0.024 1.00 0.00 O ATOM 114 CB LYS A 6 -6.196 -2.724 -0.514 1.00 0.00 C ATOM 115 CG LYS A 6 -6.562 -2.520 -1.985 1.00 0.00 C ATOM 116 CD LYS A 6 -7.568 -3.590 -2.412 1.00 0.00 C ATOM 117 CE LYS A 6 -7.835 -3.472 -3.916 1.00 0.00 C ATOM 118 NZ LYS A 6 -8.751 -2.306 -4.059 1.00 0.00 N ATOM 0 H LYS A 6 -5.721 -4.988 0.179 1.00 0.00 H new ATOM 0 HA LYS A 6 -4.253 -3.193 -1.387 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -6.857 -3.464 -0.062 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.333 -1.795 0.039 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -6.987 -1.527 -2.131 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -5.667 -2.578 -2.605 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -7.181 -4.582 -2.178 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -8.498 -3.471 -1.857 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -6.909 -3.316 -4.469 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -8.291 -4.381 -4.308 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -9.582 -2.584 -4.619 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -9.058 -1.989 -3.118 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -8.253 -1.530 -4.540 1.00 0.00 H new ATOM 132 N LYS A 7 -4.196 -2.289 1.750 1.00 0.00 N ATOM 133 CA LYS A 7 -3.447 -1.405 2.689 1.00 0.00 C ATOM 134 C LYS A 7 -1.958 -1.710 2.589 1.00 0.00 C ATOM 135 O LYS A 7 -1.114 -0.857 2.779 1.00 0.00 O ATOM 136 CB LYS A 7 -3.978 -1.749 4.082 1.00 0.00 C ATOM 137 CG LYS A 7 -4.361 -0.461 4.815 1.00 0.00 C ATOM 138 CD LYS A 7 -3.261 -0.094 5.815 1.00 0.00 C ATOM 139 CE LYS A 7 -3.395 -0.960 7.068 1.00 0.00 C ATOM 140 NZ LYS A 7 -4.518 -0.356 7.834 1.00 0.00 N ATOM 0 H LYS A 7 -4.889 -2.897 2.185 1.00 0.00 H new ATOM 0 HA LYS A 7 -3.580 -0.347 2.465 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -4.845 -2.405 4.001 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -3.220 -2.291 4.648 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.501 0.349 4.099 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.310 -0.595 5.335 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.280 -0.241 5.362 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.334 0.961 6.080 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.606 -1.998 6.810 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -2.473 -0.957 7.650 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.150 0.084 8.701 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -4.987 0.367 7.251 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -5.204 -1.096 8.086 1.00 0.00 H new ATOM 154 N ILE A 8 -1.641 -2.926 2.275 1.00 0.00 N ATOM 155 CA ILE A 8 -0.215 -3.325 2.135 1.00 0.00 C ATOM 156 C ILE A 8 0.274 -3.009 0.718 1.00 0.00 C ATOM 157 O ILE A 8 1.435 -3.162 0.399 1.00 0.00 O ATOM 158 CB ILE A 8 -0.210 -4.832 2.382 1.00 0.00 C ATOM 159 CG1 ILE A 8 -0.613 -5.107 3.833 1.00 0.00 C ATOM 160 CG2 ILE A 8 1.192 -5.387 2.128 1.00 0.00 C ATOM 161 CD1 ILE A 8 0.384 -4.430 4.776 1.00 0.00 C ATOM 0 H ILE A 8 -2.315 -3.673 2.106 1.00 0.00 H new ATOM 0 HA ILE A 8 0.442 -2.796 2.826 1.00 0.00 H new ATOM 0 HB ILE A 8 -0.917 -5.315 1.708 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -1.619 -4.732 4.020 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -0.634 -6.181 4.019 1.00 0.00 H new ATOM 0 HG21 ILE A 8 1.195 -6.463 2.304 1.00 0.00 H new ATOM 0 HG22 ILE A 8 1.481 -5.188 1.096 1.00 0.00 H new ATOM 0 HG23 ILE A 8 1.901 -4.907 2.802 1.00 0.00 H new ATOM 0 HD11 ILE A 8 0.098 -4.625 5.809 1.00 0.00 H new ATOM 0 HD12 ILE A 8 1.383 -4.827 4.595 1.00 0.00 H new ATOM 0 HD13 ILE A 8 0.383 -3.355 4.596 1.00 0.00 H new ATOM 173 N GLY A 9 -0.614 -2.569 -0.135 1.00 0.00 N ATOM 174 CA GLY A 9 -0.215 -2.240 -1.533 1.00 0.00 C ATOM 175 C GLY A 9 0.485 -0.882 -1.562 1.00 0.00 C ATOM 176 O GLY A 9 0.845 -0.381 -2.608 1.00 0.00 O ATOM 0 H GLY A 9 -1.601 -2.423 0.078 1.00 0.00 H new ATOM 0 HA2 GLY A 9 0.450 -3.011 -1.923 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.094 -2.221 -2.177 1.00 0.00 H new ATOM 180 N ILE A 10 0.685 -0.279 -0.419 1.00 0.00 N ATOM 181 CA ILE A 10 1.367 1.043 -0.390 1.00 0.00 C ATOM 182 C ILE A 10 2.211 1.198 0.867 1.00 0.00 C ATOM 183 O ILE A 10 3.424 1.179 0.821 1.00 0.00 O ATOM 184 CB ILE A 10 0.234 2.072 -0.443 1.00 0.00 C ATOM 185 CG1 ILE A 10 0.753 3.445 -0.002 1.00 0.00 C ATOM 186 CG2 ILE A 10 -0.947 1.656 0.443 1.00 0.00 C ATOM 187 CD1 ILE A 10 1.619 4.040 -1.113 1.00 0.00 C ATOM 0 H ILE A 10 0.406 -0.645 0.491 1.00 0.00 H new ATOM 0 HA ILE A 10 2.061 1.167 -1.222 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.119 2.126 -1.473 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -0.083 4.109 0.218 1.00 0.00 H new ATOM 0 HG13 ILE A 10 1.334 3.349 0.915 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.732 2.410 0.381 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.337 0.697 0.103 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.612 1.565 1.476 1.00 0.00 H new ATOM 0 HD11 ILE A 10 1.989 5.017 -0.802 1.00 0.00 H new ATOM 0 HD12 ILE A 10 2.462 3.378 -1.311 1.00 0.00 H new ATOM 0 HD13 ILE A 10 1.023 4.150 -2.019 1.00 0.00 H new ATOM 199 N GLY A 11 1.579 1.354 1.977 1.00 0.00 N ATOM 200 CA GLY A 11 2.333 1.517 3.252 1.00 0.00 C ATOM 201 C GLY A 11 3.474 0.511 3.290 1.00 0.00 C ATOM 202 O GLY A 11 4.633 0.859 3.187 1.00 0.00 O ATOM 0 H GLY A 11 0.563 1.377 2.069 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.724 2.531 3.330 1.00 0.00 H new ATOM 0 HA3 GLY A 11 1.669 1.365 4.103 1.00 0.00 H new ATOM 206 N LYS A 12 3.149 -0.733 3.422 1.00 0.00 N ATOM 207 CA LYS A 12 4.208 -1.782 3.450 1.00 0.00 C ATOM 208 C LYS A 12 4.746 -2.012 2.032 1.00 0.00 C ATOM 209 O LYS A 12 5.644 -2.802 1.816 1.00 0.00 O ATOM 210 CB LYS A 12 3.508 -3.040 3.972 1.00 0.00 C ATOM 211 CG LYS A 12 3.733 -3.165 5.481 1.00 0.00 C ATOM 212 CD LYS A 12 2.670 -2.355 6.225 1.00 0.00 C ATOM 213 CE LYS A 12 2.389 -3.005 7.583 1.00 0.00 C ATOM 214 NZ LYS A 12 3.573 -2.681 8.432 1.00 0.00 N ATOM 0 H LYS A 12 2.194 -1.078 3.513 1.00 0.00 H new ATOM 0 HA LYS A 12 5.056 -1.504 4.076 1.00 0.00 H new ATOM 0 HB2 LYS A 12 2.441 -2.990 3.756 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.896 -3.922 3.462 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.684 -4.212 5.781 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.728 -2.805 5.742 1.00 0.00 H new ATOM 0 HD2 LYS A 12 3.011 -1.329 6.365 1.00 0.00 H new ATOM 0 HD3 LYS A 12 1.754 -2.309 5.636 1.00 0.00 H new ATOM 0 HE2 LYS A 12 1.472 -2.614 8.023 1.00 0.00 H new ATOM 0 HE3 LYS A 12 2.261 -4.083 7.483 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 4.030 -3.563 8.742 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 4.250 -2.115 7.882 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 3.265 -2.139 9.265 1.00 0.00 H new ATOM 228 N PHE A 13 4.194 -1.324 1.069 1.00 0.00 N ATOM 229 CA PHE A 13 4.650 -1.481 -0.341 1.00 0.00 C ATOM 230 C PHE A 13 5.843 -0.579 -0.611 1.00 0.00 C ATOM 231 O PHE A 13 6.840 -0.978 -1.179 1.00 0.00 O ATOM 232 CB PHE A 13 3.451 -1.023 -1.158 1.00 0.00 C ATOM 233 CG PHE A 13 3.495 -1.627 -2.536 1.00 0.00 C ATOM 234 CD1 PHE A 13 4.183 -0.973 -3.563 1.00 0.00 C ATOM 235 CD2 PHE A 13 2.848 -2.840 -2.786 1.00 0.00 C ATOM 236 CE1 PHE A 13 4.222 -1.534 -4.846 1.00 0.00 C ATOM 237 CE2 PHE A 13 2.887 -3.402 -4.066 1.00 0.00 C ATOM 238 CZ PHE A 13 3.574 -2.749 -5.097 1.00 0.00 C ATOM 0 H PHE A 13 3.438 -0.652 1.202 1.00 0.00 H new ATOM 0 HA PHE A 13 4.964 -2.498 -0.576 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.528 -1.313 -0.656 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.446 0.065 -1.230 1.00 0.00 H new ATOM 0 HD1 PHE A 13 4.684 -0.036 -3.367 1.00 0.00 H new ATOM 0 HD2 PHE A 13 2.318 -3.343 -1.991 1.00 0.00 H new ATOM 0 HE1 PHE A 13 4.752 -1.030 -5.641 1.00 0.00 H new ATOM 0 HE2 PHE A 13 2.387 -4.340 -4.259 1.00 0.00 H new ATOM 0 HZ PHE A 13 3.604 -3.183 -6.086 1.00 0.00 H new ATOM 248 N LEU A 14 5.727 0.642 -0.204 1.00 0.00 N ATOM 249 CA LEU A 14 6.828 1.622 -0.416 1.00 0.00 C ATOM 250 C LEU A 14 8.063 1.229 0.398 1.00 0.00 C ATOM 251 O LEU A 14 9.110 1.834 0.283 1.00 0.00 O ATOM 252 CB LEU A 14 6.258 2.955 0.070 1.00 0.00 C ATOM 253 CG LEU A 14 6.617 4.076 -0.911 1.00 0.00 C ATOM 254 CD1 LEU A 14 6.248 3.661 -2.338 1.00 0.00 C ATOM 255 CD2 LEU A 14 5.836 5.337 -0.537 1.00 0.00 C ATOM 0 H LEU A 14 4.907 1.015 0.274 1.00 0.00 H new ATOM 0 HA LEU A 14 7.148 1.667 -1.457 1.00 0.00 H new ATOM 0 HB2 LEU A 14 5.175 2.881 0.168 1.00 0.00 H new ATOM 0 HB3 LEU A 14 6.652 3.188 1.059 1.00 0.00 H new ATOM 0 HG LEU A 14 7.688 4.270 -0.860 1.00 0.00 H new ATOM 0 HD11 LEU A 14 6.507 4.464 -3.029 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.797 2.759 -2.608 1.00 0.00 H new ATOM 0 HD13 LEU A 14 5.177 3.465 -2.394 1.00 0.00 H new ATOM 0 HD21 LEU A 14 6.086 6.139 -1.231 1.00 0.00 H new ATOM 0 HD22 LEU A 14 4.767 5.132 -0.590 1.00 0.00 H new ATOM 0 HD23 LEU A 14 6.097 5.640 0.477 1.00 0.00 H new ATOM 267 N HIS A 15 7.956 0.220 1.214 1.00 0.00 N ATOM 268 CA HIS A 15 9.137 -0.202 2.017 1.00 0.00 C ATOM 269 C HIS A 15 10.260 -0.619 1.077 1.00 0.00 C ATOM 270 O HIS A 15 11.429 -0.432 1.351 1.00 0.00 O ATOM 271 CB HIS A 15 8.660 -1.390 2.855 1.00 0.00 C ATOM 272 CG HIS A 15 8.571 -0.983 4.301 1.00 0.00 C ATOM 273 ND1 HIS A 15 9.561 -0.234 4.920 1.00 0.00 N ATOM 274 CD2 HIS A 15 7.619 -1.213 5.264 1.00 0.00 C ATOM 275 CE1 HIS A 15 9.185 -0.043 6.197 1.00 0.00 C ATOM 276 NE2 HIS A 15 8.009 -0.618 6.460 1.00 0.00 N ATOM 0 H HIS A 15 7.108 -0.328 1.360 1.00 0.00 H new ATOM 0 HA HIS A 15 9.520 0.597 2.652 1.00 0.00 H new ATOM 0 HB2 HIS A 15 7.687 -1.730 2.502 1.00 0.00 H new ATOM 0 HB3 HIS A 15 9.349 -2.227 2.744 1.00 0.00 H new ATOM 0 HD1 HIS A 15 10.418 0.109 4.486 1.00 0.00 H new ATOM 0 HD2 HIS A 15 6.706 -1.771 5.116 1.00 0.00 H new ATOM 0 HE1 HIS A 15 9.764 0.509 6.922 1.00 0.00 H new ATOM 284 N SER A 16 9.900 -1.172 -0.038 1.00 0.00 N ATOM 285 CA SER A 16 10.923 -1.603 -1.029 1.00 0.00 C ATOM 286 C SER A 16 11.446 -0.390 -1.787 1.00 0.00 C ATOM 287 O SER A 16 12.565 -0.367 -2.262 1.00 0.00 O ATOM 288 CB SER A 16 10.180 -2.542 -1.974 1.00 0.00 C ATOM 289 OG SER A 16 11.098 -3.098 -2.904 1.00 0.00 O ATOM 0 H SER A 16 8.933 -1.347 -0.312 1.00 0.00 H new ATOM 0 HA SER A 16 11.781 -2.089 -0.563 1.00 0.00 H new ATOM 0 HB2 SER A 16 9.693 -3.336 -1.407 1.00 0.00 H new ATOM 0 HB3 SER A 16 9.395 -1.999 -2.501 1.00 0.00 H new ATOM 0 HG SER A 16 10.623 -3.703 -3.511 1.00 0.00 H new ATOM 295 N ALA A 17 10.639 0.619 -1.896 1.00 0.00 N ATOM 296 CA ALA A 17 11.070 1.849 -2.615 1.00 0.00 C ATOM 297 C ALA A 17 12.040 2.645 -1.744 1.00 0.00 C ATOM 298 O ALA A 17 12.733 3.527 -2.208 1.00 0.00 O ATOM 299 CB ALA A 17 9.787 2.646 -2.856 1.00 0.00 C ATOM 0 H ALA A 17 9.693 0.649 -1.517 1.00 0.00 H new ATOM 0 HA ALA A 17 11.585 1.624 -3.549 1.00 0.00 H new ATOM 0 HB1 ALA A 17 10.026 3.569 -3.384 1.00 0.00 H new ATOM 0 HB2 ALA A 17 9.098 2.053 -3.457 1.00 0.00 H new ATOM 0 HB3 ALA A 17 9.322 2.885 -1.900 1.00 0.00 H new ATOM 305 N LYS A 18 12.096 2.328 -0.483 1.00 0.00 N ATOM 306 CA LYS A 18 13.023 3.057 0.428 1.00 0.00 C ATOM 307 C LYS A 18 14.441 2.516 0.266 1.00 0.00 C ATOM 308 O LYS A 18 15.405 3.133 0.671 1.00 0.00 O ATOM 309 CB LYS A 18 12.495 2.789 1.838 1.00 0.00 C ATOM 310 CG LYS A 18 11.720 4.013 2.334 1.00 0.00 C ATOM 311 CD LYS A 18 10.233 3.670 2.451 1.00 0.00 C ATOM 312 CE LYS A 18 9.662 4.299 3.725 1.00 0.00 C ATOM 313 NZ LYS A 18 9.446 3.156 4.656 1.00 0.00 N ATOM 0 H LYS A 18 11.540 1.595 -0.042 1.00 0.00 H new ATOM 0 HA LYS A 18 13.063 4.125 0.214 1.00 0.00 H new ATOM 0 HB2 LYS A 18 11.848 1.912 1.835 1.00 0.00 H new ATOM 0 HB3 LYS A 18 13.323 2.572 2.513 1.00 0.00 H new ATOM 0 HG2 LYS A 18 12.107 4.332 3.302 1.00 0.00 H new ATOM 0 HG3 LYS A 18 11.858 4.846 1.645 1.00 0.00 H new ATOM 0 HD2 LYS A 18 9.694 4.038 1.578 1.00 0.00 H new ATOM 0 HD3 LYS A 18 10.099 2.589 2.475 1.00 0.00 H new ATOM 0 HE2 LYS A 18 10.352 5.028 4.149 1.00 0.00 H new ATOM 0 HE3 LYS A 18 8.729 4.824 3.522 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 9.055 3.508 5.553 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 8.779 2.482 4.229 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 10.352 2.679 4.837 1.00 0.00 H new ATOM 327 N LYS A 19 14.570 1.372 -0.337 1.00 0.00 N ATOM 328 CA LYS A 19 15.923 0.783 -0.546 1.00 0.00 C ATOM 329 C LYS A 19 16.540 1.351 -1.820 1.00 0.00 C ATOM 330 O LYS A 19 17.721 1.218 -2.072 1.00 0.00 O ATOM 331 CB LYS A 19 15.683 -0.718 -0.677 1.00 0.00 C ATOM 332 CG LYS A 19 14.899 -1.201 0.540 1.00 0.00 C ATOM 333 CD LYS A 19 15.778 -2.131 1.383 1.00 0.00 C ATOM 334 CE LYS A 19 16.516 -1.313 2.448 1.00 0.00 C ATOM 335 NZ LYS A 19 16.277 -2.039 3.728 1.00 0.00 N ATOM 0 H LYS A 19 13.795 0.815 -0.697 1.00 0.00 H new ATOM 0 HA LYS A 19 16.612 1.008 0.268 1.00 0.00 H new ATOM 0 HB2 LYS A 19 15.130 -0.933 -1.591 1.00 0.00 H new ATOM 0 HB3 LYS A 19 16.633 -1.247 -0.747 1.00 0.00 H new ATOM 0 HG2 LYS A 19 14.576 -0.349 1.138 1.00 0.00 H new ATOM 0 HG3 LYS A 19 13.999 -1.726 0.220 1.00 0.00 H new ATOM 0 HD2 LYS A 19 15.164 -2.896 1.858 1.00 0.00 H new ATOM 0 HD3 LYS A 19 16.495 -2.648 0.745 1.00 0.00 H new ATOM 0 HE2 LYS A 19 17.581 -1.245 2.226 1.00 0.00 H new ATOM 0 HE3 LYS A 19 16.135 -0.293 2.496 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 16.753 -1.538 4.505 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 15.255 -2.082 3.917 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 16.656 -3.005 3.655 1.00 0.00 H new ATOM 349 N PHE A 20 15.740 1.992 -2.617 1.00 0.00 N ATOM 350 CA PHE A 20 16.259 2.589 -3.878 1.00 0.00 C ATOM 351 C PHE A 20 16.201 4.119 -3.792 1.00 0.00 C ATOM 352 O PHE A 20 16.708 4.708 -2.859 1.00 0.00 O ATOM 353 CB PHE A 20 15.328 2.070 -4.973 1.00 0.00 C ATOM 354 CG PHE A 20 15.160 0.575 -4.832 1.00 0.00 C ATOM 355 CD1 PHE A 20 16.275 -0.238 -4.585 1.00 0.00 C ATOM 356 CD2 PHE A 20 13.889 0.003 -4.952 1.00 0.00 C ATOM 357 CE1 PHE A 20 16.114 -1.623 -4.459 1.00 0.00 C ATOM 358 CE2 PHE A 20 13.730 -1.382 -4.825 1.00 0.00 C ATOM 359 CZ PHE A 20 14.842 -2.196 -4.579 1.00 0.00 C ATOM 0 H PHE A 20 14.743 2.130 -2.451 1.00 0.00 H new ATOM 0 HA PHE A 20 17.297 2.321 -4.073 1.00 0.00 H new ATOM 0 HB2 PHE A 20 14.358 2.563 -4.903 1.00 0.00 H new ATOM 0 HB3 PHE A 20 15.737 2.309 -5.955 1.00 0.00 H new ATOM 0 HD1 PHE A 20 17.256 0.203 -4.492 1.00 0.00 H new ATOM 0 HD2 PHE A 20 13.030 0.630 -5.143 1.00 0.00 H new ATOM 0 HE1 PHE A 20 16.972 -2.250 -4.269 1.00 0.00 H new ATOM 0 HE2 PHE A 20 12.748 -1.823 -4.917 1.00 0.00 H new ATOM 0 HZ PHE A 20 14.719 -3.265 -4.482 1.00 0.00 H new HETATM 369 N NH2 A 21 15.597 4.796 -4.732 1.00 0.00 N TER 372 NH2 A 21