USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=1 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+ 180:sc= 0 (180deg=0) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.573 X(o=-0.57,f=-0.76) 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 -7.878 -7.020 -4.183 1.00 0.00 N ATOM 2 CA LYS A 1 -9.250 -7.451 -4.576 1.00 0.00 C ATOM 3 C LYS A 1 -10.028 -6.266 -5.158 1.00 0.00 C ATOM 4 O LYS A 1 -10.185 -6.146 -6.357 1.00 0.00 O ATOM 5 CB LYS A 1 -9.897 -7.938 -3.279 1.00 0.00 C ATOM 6 CG LYS A 1 -9.864 -9.468 -3.235 1.00 0.00 C ATOM 7 CD LYS A 1 -9.004 -9.930 -2.058 1.00 0.00 C ATOM 8 CE LYS A 1 -9.672 -9.520 -0.743 1.00 0.00 C ATOM 9 NZ LYS A 1 -9.518 -10.703 0.149 1.00 0.00 N ATOM 0 H1 LYS A 1 -7.359 -7.831 -3.790 1.00 0.00 H new ATOM 0 H2 LYS A 1 -7.375 -6.659 -5.019 1.00 0.00 H new ATOM 0 H3 LYS A 1 -7.942 -6.269 -3.466 1.00 0.00 H new ATOM 0 HA LYS A 1 -9.239 -8.228 -5.340 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -9.367 -7.527 -2.419 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -10.926 -7.584 -3.218 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -10.876 -9.861 -3.135 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -9.461 -9.860 -4.169 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -8.876 -11.012 -2.091 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -8.010 -9.489 -2.126 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -9.195 -8.638 -0.316 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -10.723 -9.273 -0.894 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -9.952 -10.500 1.072 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -9.987 -11.525 -0.281 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -8.507 -10.910 0.279 1.00 0.00 H new ATOM 25 N TRP A 2 -10.515 -5.390 -4.321 1.00 0.00 N ATOM 26 CA TRP A 2 -11.281 -4.218 -4.837 1.00 0.00 C ATOM 27 C TRP A 2 -10.404 -2.961 -4.838 1.00 0.00 C ATOM 28 O TRP A 2 -9.254 -2.993 -4.452 1.00 0.00 O ATOM 29 CB TRP A 2 -12.457 -4.050 -3.876 1.00 0.00 C ATOM 30 CG TRP A 2 -13.587 -3.384 -4.594 1.00 0.00 C ATOM 31 CD1 TRP A 2 -14.105 -2.175 -4.279 1.00 0.00 C ATOM 32 CD2 TRP A 2 -14.343 -3.868 -5.741 1.00 0.00 C ATOM 33 NE1 TRP A 2 -15.130 -1.884 -5.163 1.00 0.00 N ATOM 34 CE2 TRP A 2 -15.315 -2.898 -6.083 1.00 0.00 C ATOM 35 CE3 TRP A 2 -14.278 -5.041 -6.511 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -16.192 -3.087 -7.151 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -15.160 -5.235 -7.586 1.00 0.00 C ATOM 38 CH2 TRP A 2 -16.115 -4.259 -7.906 1.00 0.00 C ATOM 0 H TRP A 2 -10.417 -5.434 -3.307 1.00 0.00 H new ATOM 0 HA TRP A 2 -11.614 -4.370 -5.864 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -12.774 -5.021 -3.496 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -12.156 -3.454 -3.015 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -13.773 -1.541 -3.470 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -15.681 -1.026 -5.138 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -13.545 -5.798 -6.275 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -16.926 -2.332 -7.392 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -15.103 -6.142 -8.170 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -16.790 -4.414 -8.735 1.00 0.00 H new ATOM 49 N LYS A 3 -10.943 -1.857 -5.276 1.00 0.00 N ATOM 50 CA LYS A 3 -10.149 -0.595 -5.314 1.00 0.00 C ATOM 51 C LYS A 3 -9.687 -0.200 -3.913 1.00 0.00 C ATOM 52 O LYS A 3 -8.513 -0.213 -3.602 1.00 0.00 O ATOM 53 CB LYS A 3 -11.109 0.455 -5.874 1.00 0.00 C ATOM 54 CG LYS A 3 -10.858 0.628 -7.374 1.00 0.00 C ATOM 55 CD LYS A 3 -11.828 -0.258 -8.159 1.00 0.00 C ATOM 56 CE LYS A 3 -12.673 0.613 -9.090 1.00 0.00 C ATOM 57 NZ LYS A 3 -11.895 0.685 -10.358 1.00 0.00 N ATOM 0 H LYS A 3 -11.903 -1.773 -5.611 1.00 0.00 H new ATOM 0 HA LYS A 3 -9.249 -0.699 -5.919 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -12.141 0.149 -5.700 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -10.967 1.405 -5.359 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -10.991 1.672 -7.658 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -9.829 0.361 -7.615 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -11.275 -0.998 -8.738 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -12.472 -0.807 -7.473 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -13.658 0.175 -9.255 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -12.832 1.605 -8.667 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -12.410 1.267 -11.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -10.965 1.112 -10.171 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -11.765 -0.273 -10.741 1.00 0.00 H new ATOM 71 N LEU A 4 -10.610 0.157 -3.076 1.00 0.00 N ATOM 72 CA LEU A 4 -10.251 0.570 -1.687 1.00 0.00 C ATOM 73 C LEU A 4 -9.548 -0.570 -0.946 1.00 0.00 C ATOM 74 O LEU A 4 -8.981 -0.382 0.112 1.00 0.00 O ATOM 75 CB LEU A 4 -11.583 0.908 -1.019 1.00 0.00 C ATOM 76 CG LEU A 4 -12.357 -0.380 -0.740 1.00 0.00 C ATOM 77 CD1 LEU A 4 -12.309 -0.685 0.758 1.00 0.00 C ATOM 78 CD2 LEU A 4 -13.812 -0.203 -1.178 1.00 0.00 C ATOM 0 H LEU A 4 -11.607 0.183 -3.290 1.00 0.00 H new ATOM 0 HA LEU A 4 -9.562 1.415 -1.677 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -11.408 1.448 -0.089 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -12.169 1.564 -1.663 1.00 0.00 H new ATOM 0 HG LEU A 4 -11.908 -1.204 -1.294 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -12.860 -1.603 0.960 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -11.272 -0.808 1.071 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -12.760 0.138 1.312 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -14.366 -1.121 -0.980 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -14.262 0.620 -0.622 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -13.846 0.018 -2.245 1.00 0.00 H new ATOM 90 N PHE A 5 -9.572 -1.747 -1.499 1.00 0.00 N ATOM 91 CA PHE A 5 -8.900 -2.903 -0.842 1.00 0.00 C ATOM 92 C PHE A 5 -7.415 -2.895 -1.186 1.00 0.00 C ATOM 93 O PHE A 5 -6.580 -3.337 -0.422 1.00 0.00 O ATOM 94 CB PHE A 5 -9.580 -4.130 -1.444 1.00 0.00 C ATOM 95 CG PHE A 5 -10.744 -4.587 -0.583 1.00 0.00 C ATOM 96 CD1 PHE A 5 -11.161 -3.836 0.529 1.00 0.00 C ATOM 97 CD2 PHE A 5 -11.412 -5.773 -0.909 1.00 0.00 C ATOM 98 CE1 PHE A 5 -12.239 -4.277 1.307 1.00 0.00 C ATOM 99 CE2 PHE A 5 -12.490 -6.211 -0.130 1.00 0.00 C ATOM 100 CZ PHE A 5 -12.903 -5.463 0.977 1.00 0.00 C ATOM 0 H PHE A 5 -10.031 -1.961 -2.384 1.00 0.00 H new ATOM 0 HA PHE A 5 -8.980 -2.880 0.245 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -9.936 -3.897 -2.448 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -8.856 -4.939 -1.542 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -10.650 -2.919 0.784 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -11.095 -6.352 -1.764 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -12.558 -3.701 2.163 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -13.003 -7.127 -0.384 1.00 0.00 H new ATOM 0 HZ PHE A 5 -13.735 -5.801 1.577 1.00 0.00 H new ATOM 110 N LYS A 6 -7.091 -2.389 -2.333 1.00 0.00 N ATOM 111 CA LYS A 6 -5.664 -2.334 -2.757 1.00 0.00 C ATOM 112 C LYS A 6 -4.881 -1.370 -1.864 1.00 0.00 C ATOM 113 O LYS A 6 -3.672 -1.275 -1.943 1.00 0.00 O ATOM 114 CB LYS A 6 -5.696 -1.827 -4.200 1.00 0.00 C ATOM 115 CG LYS A 6 -4.921 -2.796 -5.095 1.00 0.00 C ATOM 116 CD LYS A 6 -4.711 -2.166 -6.473 1.00 0.00 C ATOM 117 CE LYS A 6 -5.640 -2.832 -7.491 1.00 0.00 C ATOM 118 NZ LYS A 6 -4.750 -3.229 -8.618 1.00 0.00 N ATOM 0 H LYS A 6 -7.756 -2.006 -3.005 1.00 0.00 H new ATOM 0 HA LYS A 6 -5.174 -3.304 -2.678 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -6.727 -1.741 -4.544 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.257 -0.831 -4.257 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -3.958 -3.034 -4.642 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -5.468 -3.734 -5.192 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -4.912 -1.096 -6.429 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -3.672 -2.283 -6.783 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -6.143 -3.698 -7.060 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -6.418 -2.145 -7.825 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -5.314 -3.694 -9.358 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -4.291 -2.383 -9.012 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -4.024 -3.888 -8.271 1.00 0.00 H new ATOM 132 N LYS A 7 -5.560 -0.660 -1.009 1.00 0.00 N ATOM 133 CA LYS A 7 -4.858 0.291 -0.101 1.00 0.00 C ATOM 134 C LYS A 7 -4.894 -0.238 1.337 1.00 0.00 C ATOM 135 O LYS A 7 -4.370 0.372 2.247 1.00 0.00 O ATOM 136 CB LYS A 7 -5.639 1.602 -0.214 1.00 0.00 C ATOM 137 CG LYS A 7 -4.907 2.701 0.560 1.00 0.00 C ATOM 138 CD LYS A 7 -4.978 4.013 -0.227 1.00 0.00 C ATOM 139 CE LYS A 7 -3.593 4.663 -0.266 1.00 0.00 C ATOM 140 NZ LYS A 7 -3.848 6.110 -0.517 1.00 0.00 N ATOM 0 H LYS A 7 -6.573 -0.696 -0.898 1.00 0.00 H new ATOM 0 HA LYS A 7 -3.809 0.423 -0.367 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -5.742 1.887 -1.261 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -6.646 1.473 0.182 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.358 2.830 1.544 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.867 2.417 0.721 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -5.330 3.822 -1.241 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -5.695 4.689 0.238 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.061 4.514 0.674 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -2.976 4.229 -1.053 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -2.943 6.620 -0.557 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -4.349 6.222 -1.422 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -4.431 6.498 0.252 1.00 0.00 H new ATOM 154 N ILE A 8 -5.504 -1.373 1.543 1.00 0.00 N ATOM 155 CA ILE A 8 -5.570 -1.951 2.916 1.00 0.00 C ATOM 156 C ILE A 8 -4.176 -1.962 3.538 1.00 0.00 C ATOM 157 O ILE A 8 -4.019 -1.978 4.743 1.00 0.00 O ATOM 158 CB ILE A 8 -6.080 -3.380 2.715 1.00 0.00 C ATOM 159 CG1 ILE A 8 -7.592 -3.354 2.477 1.00 0.00 C ATOM 160 CG2 ILE A 8 -5.774 -4.216 3.960 1.00 0.00 C ATOM 161 CD1 ILE A 8 -8.039 -4.696 1.895 1.00 0.00 C ATOM 0 H ILE A 8 -5.961 -1.927 0.818 1.00 0.00 H new ATOM 0 HA ILE A 8 -6.215 -1.379 3.583 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.583 -3.822 1.852 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -8.115 -3.159 3.413 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -7.850 -2.545 1.793 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -6.138 -5.233 3.814 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -4.697 -4.237 4.129 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -6.268 -3.774 4.825 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -9.116 -4.678 1.725 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -7.525 -4.872 0.950 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -7.795 -5.495 2.595 1.00 0.00 H new ATOM 173 N GLY A 9 -3.162 -1.960 2.722 1.00 0.00 N ATOM 174 CA GLY A 9 -1.773 -1.974 3.259 1.00 0.00 C ATOM 175 C GLY A 9 -0.797 -1.604 2.145 1.00 0.00 C ATOM 176 O GLY A 9 -0.388 -2.439 1.362 1.00 0.00 O ATOM 0 H GLY A 9 -3.234 -1.949 1.705 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.683 -1.269 4.086 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.534 -2.961 3.655 1.00 0.00 H new ATOM 180 N ILE A 10 -0.422 -0.359 2.063 1.00 0.00 N ATOM 181 CA ILE A 10 0.525 0.066 0.997 1.00 0.00 C ATOM 182 C ILE A 10 1.840 0.506 1.620 1.00 0.00 C ATOM 183 O ILE A 10 2.891 0.443 1.014 1.00 0.00 O ATOM 184 CB ILE A 10 -0.130 1.245 0.264 1.00 0.00 C ATOM 185 CG1 ILE A 10 -1.321 1.833 1.045 1.00 0.00 C ATOM 186 CG2 ILE A 10 -0.623 0.761 -1.089 1.00 0.00 C ATOM 187 CD1 ILE A 10 -0.806 2.716 2.185 1.00 0.00 C ATOM 0 H ILE A 10 -0.731 0.384 2.690 1.00 0.00 H new ATOM 0 HA ILE A 10 0.735 -0.753 0.309 1.00 0.00 H new ATOM 0 HB ILE A 10 0.618 2.031 0.159 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.953 2.418 0.377 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -1.938 1.029 1.446 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.091 1.588 -1.623 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.219 0.385 -1.670 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.351 -0.038 -0.947 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -1.651 3.130 2.735 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -0.192 2.119 2.859 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -0.208 3.529 1.774 1.00 0.00 H new ATOM 199 N GLY A 11 1.776 0.948 2.829 1.00 0.00 N ATOM 200 CA GLY A 11 3.007 1.401 3.536 1.00 0.00 C ATOM 201 C GLY A 11 4.117 0.383 3.316 1.00 0.00 C ATOM 202 O GLY A 11 5.246 0.722 3.023 1.00 0.00 O ATOM 0 H GLY A 11 0.916 1.020 3.373 1.00 0.00 H new ATOM 0 HA2 GLY A 11 3.315 2.378 3.164 1.00 0.00 H new ATOM 0 HA3 GLY A 11 2.807 1.514 4.602 1.00 0.00 H new ATOM 206 N LYS A 12 3.793 -0.863 3.449 1.00 0.00 N ATOM 207 CA LYS A 12 4.814 -1.931 3.244 1.00 0.00 C ATOM 208 C LYS A 12 5.126 -2.061 1.756 1.00 0.00 C ATOM 209 O LYS A 12 6.142 -2.595 1.361 1.00 0.00 O ATOM 210 CB LYS A 12 4.168 -3.210 3.775 1.00 0.00 C ATOM 211 CG LYS A 12 5.248 -4.275 3.984 1.00 0.00 C ATOM 212 CD LYS A 12 5.988 -4.000 5.295 1.00 0.00 C ATOM 213 CE LYS A 12 7.258 -4.854 5.356 1.00 0.00 C ATOM 214 NZ LYS A 12 6.841 -6.112 6.036 1.00 0.00 N ATOM 0 H LYS A 12 2.861 -1.197 3.692 1.00 0.00 H new ATOM 0 HA LYS A 12 5.753 -1.716 3.754 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.654 -3.008 4.715 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.417 -3.571 3.072 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.796 -5.267 4.010 1.00 0.00 H new ATOM 0 HG3 LYS A 12 5.949 -4.266 3.149 1.00 0.00 H new ATOM 0 HD2 LYS A 12 6.245 -2.943 5.365 1.00 0.00 H new ATOM 0 HD3 LYS A 12 5.343 -4.228 6.143 1.00 0.00 H new ATOM 0 HE2 LYS A 12 7.648 -5.055 4.358 1.00 0.00 H new ATOM 0 HE3 LYS A 12 8.048 -4.348 5.911 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 7.658 -6.751 6.116 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 6.481 -5.890 6.986 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 6.093 -6.575 5.481 1.00 0.00 H new ATOM 228 N PHE A 13 4.251 -1.562 0.937 1.00 0.00 N ATOM 229 CA PHE A 13 4.470 -1.628 -0.535 1.00 0.00 C ATOM 230 C PHE A 13 5.551 -0.639 -0.937 1.00 0.00 C ATOM 231 O PHE A 13 6.539 -0.984 -1.558 1.00 0.00 O ATOM 232 CB PHE A 13 3.131 -1.223 -1.149 1.00 0.00 C ATOM 233 CG PHE A 13 3.018 -1.790 -2.543 1.00 0.00 C ATOM 234 CD1 PHE A 13 3.046 -3.175 -2.736 1.00 0.00 C ATOM 235 CD2 PHE A 13 2.887 -0.932 -3.643 1.00 0.00 C ATOM 236 CE1 PHE A 13 2.940 -3.705 -4.028 1.00 0.00 C ATOM 237 CE2 PHE A 13 2.781 -1.461 -4.935 1.00 0.00 C ATOM 238 CZ PHE A 13 2.809 -2.847 -5.127 1.00 0.00 C ATOM 0 H PHE A 13 3.385 -1.106 1.223 1.00 0.00 H new ATOM 0 HA PHE A 13 4.791 -2.616 -0.866 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.311 -1.588 -0.530 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.048 -0.137 -1.180 1.00 0.00 H new ATOM 0 HD1 PHE A 13 3.149 -3.836 -1.888 1.00 0.00 H new ATOM 0 HD2 PHE A 13 2.868 0.138 -3.494 1.00 0.00 H new ATOM 0 HE1 PHE A 13 2.959 -4.775 -4.177 1.00 0.00 H new ATOM 0 HE2 PHE A 13 2.678 -0.800 -5.783 1.00 0.00 H new ATOM 0 HZ PHE A 13 2.730 -3.255 -6.124 1.00 0.00 H new ATOM 248 N LEU A 14 5.360 0.587 -0.581 1.00 0.00 N ATOM 249 CA LEU A 14 6.357 1.636 -0.926 1.00 0.00 C ATOM 250 C LEU A 14 7.592 1.493 -0.043 1.00 0.00 C ATOM 251 O LEU A 14 8.625 2.081 -0.296 1.00 0.00 O ATOM 252 CB LEU A 14 5.646 2.961 -0.652 1.00 0.00 C ATOM 253 CG LEU A 14 4.896 3.406 -1.907 1.00 0.00 C ATOM 254 CD1 LEU A 14 5.870 3.474 -3.082 1.00 0.00 C ATOM 255 CD2 LEU A 14 3.785 2.401 -2.223 1.00 0.00 C ATOM 0 H LEU A 14 4.549 0.919 -0.059 1.00 0.00 H new ATOM 0 HA LEU A 14 6.697 1.565 -1.959 1.00 0.00 H new ATOM 0 HB2 LEU A 14 4.950 2.847 0.179 1.00 0.00 H new ATOM 0 HB3 LEU A 14 6.371 3.721 -0.360 1.00 0.00 H new ATOM 0 HG LEU A 14 4.457 4.390 -1.739 1.00 0.00 H new ATOM 0 HD11 LEU A 14 5.337 3.791 -3.978 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.661 4.189 -2.858 1.00 0.00 H new ATOM 0 HD13 LEU A 14 6.308 2.490 -3.249 1.00 0.00 H new ATOM 0 HD21 LEU A 14 3.251 2.719 -3.118 1.00 0.00 H new ATOM 0 HD22 LEU A 14 4.222 1.417 -2.392 1.00 0.00 H new ATOM 0 HD23 LEU A 14 3.091 2.351 -1.384 1.00 0.00 H new ATOM 267 N HIS A 15 7.492 0.709 0.990 1.00 0.00 N ATOM 268 CA HIS A 15 8.657 0.518 1.895 1.00 0.00 C ATOM 269 C HIS A 15 9.806 -0.131 1.130 1.00 0.00 C ATOM 270 O HIS A 15 10.951 -0.070 1.531 1.00 0.00 O ATOM 271 CB HIS A 15 8.152 -0.405 3.003 1.00 0.00 C ATOM 272 CG HIS A 15 8.020 0.374 4.283 1.00 0.00 C ATOM 273 ND1 HIS A 15 8.862 1.431 4.595 1.00 0.00 N ATOM 274 CD2 HIS A 15 7.148 0.265 5.337 1.00 0.00 C ATOM 275 CE1 HIS A 15 8.481 1.911 5.793 1.00 0.00 C ATOM 276 NE2 HIS A 15 7.440 1.236 6.290 1.00 0.00 N ATOM 0 H HIS A 15 6.652 0.191 1.248 1.00 0.00 H new ATOM 0 HA HIS A 15 9.033 1.459 2.297 1.00 0.00 H new ATOM 0 HB2 HIS A 15 7.189 -0.833 2.724 1.00 0.00 H new ATOM 0 HB3 HIS A 15 8.842 -1.237 3.141 1.00 0.00 H new ATOM 0 HD2 HIS A 15 6.355 -0.464 5.415 1.00 0.00 H new ATOM 0 HE1 HIS A 15 8.959 2.741 6.292 1.00 0.00 H new ATOM 0 HE2 HIS A 15 6.963 1.398 7.177 1.00 0.00 H new ATOM 284 N SER A 16 9.505 -0.744 0.025 1.00 0.00 N ATOM 285 CA SER A 16 10.577 -1.391 -0.781 1.00 0.00 C ATOM 286 C SER A 16 11.335 -0.326 -1.566 1.00 0.00 C ATOM 287 O SER A 16 12.508 -0.458 -1.856 1.00 0.00 O ATOM 288 CB SER A 16 9.849 -2.345 -1.723 1.00 0.00 C ATOM 289 OG SER A 16 10.789 -2.935 -2.612 1.00 0.00 O ATOM 0 H SER A 16 8.563 -0.827 -0.358 1.00 0.00 H new ATOM 0 HA SER A 16 11.305 -1.919 -0.166 1.00 0.00 H new ATOM 0 HB2 SER A 16 9.337 -3.119 -1.151 1.00 0.00 H new ATOM 0 HB3 SER A 16 9.086 -1.807 -2.286 1.00 0.00 H new ATOM 0 HG SER A 16 10.325 -3.550 -3.218 1.00 0.00 H new ATOM 295 N ALA A 17 10.663 0.733 -1.897 1.00 0.00 N ATOM 296 CA ALA A 17 11.320 1.836 -2.654 1.00 0.00 C ATOM 297 C ALA A 17 12.301 2.576 -1.747 1.00 0.00 C ATOM 298 O ALA A 17 13.133 3.338 -2.200 1.00 0.00 O ATOM 299 CB ALA A 17 10.179 2.759 -3.084 1.00 0.00 C ATOM 0 H ALA A 17 9.679 0.887 -1.676 1.00 0.00 H new ATOM 0 HA ALA A 17 11.888 1.473 -3.510 1.00 0.00 H new ATOM 0 HB1 ALA A 17 10.584 3.599 -3.649 1.00 0.00 H new ATOM 0 HB2 ALA A 17 9.479 2.205 -3.709 1.00 0.00 H new ATOM 0 HB3 ALA A 17 9.660 3.132 -2.201 1.00 0.00 H new ATOM 305 N LYS A 18 12.214 2.350 -0.471 1.00 0.00 N ATOM 306 CA LYS A 18 13.147 3.032 0.468 1.00 0.00 C ATOM 307 C LYS A 18 14.512 2.343 0.429 1.00 0.00 C ATOM 308 O LYS A 18 15.506 2.869 0.889 1.00 0.00 O ATOM 309 CB LYS A 18 12.503 2.888 1.845 1.00 0.00 C ATOM 310 CG LYS A 18 12.425 4.260 2.519 1.00 0.00 C ATOM 311 CD LYS A 18 11.020 4.834 2.340 1.00 0.00 C ATOM 312 CE LYS A 18 10.779 5.936 3.373 1.00 0.00 C ATOM 313 NZ LYS A 18 9.504 6.580 2.951 1.00 0.00 N ATOM 0 H LYS A 18 11.538 1.723 -0.034 1.00 0.00 H new ATOM 0 HA LYS A 18 13.310 4.079 0.212 1.00 0.00 H new ATOM 0 HB2 LYS A 18 11.505 2.461 1.748 1.00 0.00 H new ATOM 0 HB3 LYS A 18 13.085 2.202 2.460 1.00 0.00 H new ATOM 0 HG2 LYS A 18 12.661 4.170 3.579 1.00 0.00 H new ATOM 0 HG3 LYS A 18 13.163 4.934 2.084 1.00 0.00 H new ATOM 0 HD2 LYS A 18 10.906 5.235 1.333 1.00 0.00 H new ATOM 0 HD3 LYS A 18 10.277 4.045 2.455 1.00 0.00 H new ATOM 0 HE2 LYS A 18 10.700 5.525 4.379 1.00 0.00 H new ATOM 0 HE3 LYS A 18 11.600 6.653 3.385 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 9.268 7.349 3.611 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 9.612 6.968 1.992 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 8.740 5.874 2.955 1.00 0.00 H new ATOM 327 N LYS A 19 14.558 1.170 -0.131 1.00 0.00 N ATOM 328 CA LYS A 19 15.844 0.421 -0.226 1.00 0.00 C ATOM 329 C LYS A 19 16.612 0.857 -1.480 1.00 0.00 C ATOM 330 O LYS A 19 17.737 0.458 -1.707 1.00 0.00 O ATOM 331 CB LYS A 19 15.419 -1.048 -0.326 1.00 0.00 C ATOM 332 CG LYS A 19 16.482 -1.855 -1.074 1.00 0.00 C ATOM 333 CD LYS A 19 16.138 -3.344 -0.999 1.00 0.00 C ATOM 334 CE LYS A 19 15.410 -3.766 -2.276 1.00 0.00 C ATOM 335 NZ LYS A 19 16.470 -4.351 -3.144 1.00 0.00 N ATOM 0 H LYS A 19 13.752 0.691 -0.532 1.00 0.00 H new ATOM 0 HA LYS A 19 16.505 0.599 0.622 1.00 0.00 H new ATOM 0 HB2 LYS A 19 15.274 -1.461 0.672 1.00 0.00 H new ATOM 0 HB3 LYS A 19 14.463 -1.123 -0.844 1.00 0.00 H new ATOM 0 HG2 LYS A 19 16.532 -1.534 -2.115 1.00 0.00 H new ATOM 0 HG3 LYS A 19 17.464 -1.675 -0.637 1.00 0.00 H new ATOM 0 HD2 LYS A 19 17.047 -3.932 -0.875 1.00 0.00 H new ATOM 0 HD3 LYS A 19 15.511 -3.540 -0.129 1.00 0.00 H new ATOM 0 HE2 LYS A 19 14.627 -4.494 -2.063 1.00 0.00 H new ATOM 0 HE3 LYS A 19 14.930 -2.914 -2.758 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 16.049 -4.665 -4.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 17.198 -3.633 -3.335 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 16.904 -5.164 -2.662 1.00 0.00 H new ATOM 349 N PHE A 20 16.002 1.667 -2.293 1.00 0.00 N ATOM 350 CA PHE A 20 16.655 2.142 -3.540 1.00 0.00 C ATOM 351 C PHE A 20 18.046 2.726 -3.272 1.00 0.00 C ATOM 352 O PHE A 20 18.591 2.578 -2.195 1.00 0.00 O ATOM 353 CB PHE A 20 15.703 3.217 -4.055 1.00 0.00 C ATOM 354 CG PHE A 20 15.454 4.281 -2.998 1.00 0.00 C ATOM 355 CD1 PHE A 20 16.112 4.253 -1.752 1.00 0.00 C ATOM 356 CD2 PHE A 20 14.549 5.310 -3.280 1.00 0.00 C ATOM 357 CE1 PHE A 20 15.855 5.252 -0.805 1.00 0.00 C ATOM 358 CE2 PHE A 20 14.296 6.307 -2.330 1.00 0.00 C ATOM 359 CZ PHE A 20 14.949 6.278 -1.094 1.00 0.00 C ATOM 0 H PHE A 20 15.060 2.027 -2.143 1.00 0.00 H new ATOM 0 HA PHE A 20 16.819 1.334 -4.253 1.00 0.00 H new ATOM 0 HB2 PHE A 20 16.121 3.679 -4.949 1.00 0.00 H new ATOM 0 HB3 PHE A 20 14.757 2.760 -4.345 1.00 0.00 H new ATOM 0 HD1 PHE A 20 16.813 3.463 -1.528 1.00 0.00 H new ATOM 0 HD2 PHE A 20 14.044 5.335 -4.234 1.00 0.00 H new ATOM 0 HE1 PHE A 20 16.357 5.230 0.151 1.00 0.00 H new ATOM 0 HE2 PHE A 20 13.596 7.099 -2.552 1.00 0.00 H new ATOM 0 HZ PHE A 20 14.754 7.048 -0.362 1.00 0.00 H new HETATM 369 N NH2 A 21 18.647 3.393 -4.219 1.00 0.00 N TER 372 NH2 A 21