USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=3 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+ -167:sc=-0.00826 (180deg=-0.0619) 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= -1.73! K(o=-1.7!,f=-1.2) 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+ 154:sc= -0.072 (180deg=-1.09) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -12.917 5.020 2.300 1.00 0.00 N ATOM 2 CA LYS A 1 -13.903 4.078 1.694 1.00 0.00 C ATOM 3 C LYS A 1 -13.810 4.126 0.167 1.00 0.00 C ATOM 4 O LYS A 1 -14.748 4.496 -0.511 1.00 0.00 O ATOM 5 CB LYS A 1 -15.269 4.576 2.166 1.00 0.00 C ATOM 6 CG LYS A 1 -15.512 4.112 3.604 1.00 0.00 C ATOM 7 CD LYS A 1 -16.170 5.240 4.401 1.00 0.00 C ATOM 8 CE LYS A 1 -15.141 5.865 5.346 1.00 0.00 C ATOM 9 NZ LYS A 1 -14.815 7.186 4.740 1.00 0.00 N ATOM 0 H1 LYS A 1 -12.831 4.825 3.318 1.00 0.00 H new ATOM 0 H2 LYS A 1 -11.991 4.894 1.843 1.00 0.00 H new ATOM 0 H3 LYS A 1 -13.241 5.998 2.162 1.00 0.00 H new ATOM 0 HA LYS A 1 -13.723 3.044 1.990 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -15.310 5.664 2.112 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -16.053 4.194 1.512 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -16.151 3.229 3.609 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -14.569 3.826 4.069 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -16.564 5.997 3.723 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -17.015 4.852 4.971 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -15.547 5.981 6.351 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -14.252 5.240 5.431 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -14.114 7.676 5.332 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -14.424 7.044 3.787 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -15.679 7.762 4.678 1.00 0.00 H new ATOM 25 N TRP A 2 -12.686 3.751 -0.378 1.00 0.00 N ATOM 26 CA TRP A 2 -12.530 3.772 -1.860 1.00 0.00 C ATOM 27 C TRP A 2 -12.257 2.361 -2.380 1.00 0.00 C ATOM 28 O TRP A 2 -12.444 1.383 -1.683 1.00 0.00 O ATOM 29 CB TRP A 2 -11.328 4.680 -2.120 1.00 0.00 C ATOM 30 CG TRP A 2 -11.544 5.441 -3.390 1.00 0.00 C ATOM 31 CD1 TRP A 2 -10.646 5.544 -4.396 1.00 0.00 C ATOM 32 CD2 TRP A 2 -12.714 6.203 -3.806 1.00 0.00 C ATOM 33 NE1 TRP A 2 -11.190 6.321 -5.403 1.00 0.00 N ATOM 34 CE2 TRP A 2 -12.463 6.750 -5.086 1.00 0.00 C ATOM 35 CE3 TRP A 2 -13.956 6.469 -3.203 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -13.411 7.534 -5.745 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -14.913 7.258 -3.863 1.00 0.00 C ATOM 38 CH2 TRP A 2 -14.640 7.789 -5.131 1.00 0.00 C ATOM 0 H TRP A 2 -11.868 3.430 0.139 1.00 0.00 H new ATOM 0 HA TRP A 2 -13.427 4.130 -2.365 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -11.194 5.371 -1.288 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -10.417 4.085 -2.190 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -9.665 5.093 -4.411 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -10.709 6.549 -6.273 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -14.176 6.064 -2.226 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -13.196 7.941 -6.722 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -15.864 7.456 -3.391 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -15.379 8.395 -5.633 1.00 0.00 H new ATOM 49 N LYS A 3 -11.812 2.249 -3.599 1.00 0.00 N ATOM 50 CA LYS A 3 -11.521 0.902 -4.169 1.00 0.00 C ATOM 51 C LYS A 3 -10.139 0.425 -3.715 1.00 0.00 C ATOM 52 O LYS A 3 -9.351 -0.064 -4.500 1.00 0.00 O ATOM 53 CB LYS A 3 -11.549 1.099 -5.684 1.00 0.00 C ATOM 54 CG LYS A 3 -12.758 0.370 -6.272 1.00 0.00 C ATOM 55 CD LYS A 3 -12.594 0.254 -7.788 1.00 0.00 C ATOM 56 CE LYS A 3 -12.787 1.631 -8.428 1.00 0.00 C ATOM 57 NZ LYS A 3 -11.608 1.808 -9.321 1.00 0.00 N ATOM 0 H LYS A 3 -11.636 3.033 -4.228 1.00 0.00 H new ATOM 0 HA LYS A 3 -12.240 0.150 -3.843 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -11.601 2.161 -5.922 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -10.630 0.717 -6.128 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -12.850 -0.621 -5.828 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -13.674 0.911 -6.035 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -11.605 -0.136 -8.029 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -13.321 -0.451 -8.190 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -13.719 1.678 -8.991 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -12.831 2.415 -7.672 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -11.668 2.731 -9.797 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -10.736 1.766 -8.757 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -11.596 1.051 -10.034 1.00 0.00 H new ATOM 71 N LEU A 4 -9.839 0.566 -2.454 1.00 0.00 N ATOM 72 CA LEU A 4 -8.509 0.125 -1.947 1.00 0.00 C ATOM 73 C LEU A 4 -8.451 -1.402 -1.894 1.00 0.00 C ATOM 74 O LEU A 4 -7.395 -2.000 -1.952 1.00 0.00 O ATOM 75 CB LEU A 4 -8.408 0.739 -0.544 1.00 0.00 C ATOM 76 CG LEU A 4 -7.481 -0.100 0.339 1.00 0.00 C ATOM 77 CD1 LEU A 4 -6.052 -0.025 -0.202 1.00 0.00 C ATOM 78 CD2 LEU A 4 -7.513 0.442 1.770 1.00 0.00 C ATOM 0 H LEU A 4 -10.459 0.968 -1.751 1.00 0.00 H new ATOM 0 HA LEU A 4 -7.683 0.442 -2.584 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -8.030 1.759 -0.613 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -9.398 0.795 -0.092 1.00 0.00 H new ATOM 0 HG LEU A 4 -7.816 -1.137 0.334 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -5.393 -0.623 0.427 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -6.028 -0.410 -1.221 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -5.715 1.012 -0.198 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -6.853 -0.155 2.400 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -7.178 1.479 1.774 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -8.531 0.388 2.157 1.00 0.00 H new ATOM 90 N PHE A 5 -9.580 -2.029 -1.782 1.00 0.00 N ATOM 91 CA PHE A 5 -9.616 -3.512 -1.720 1.00 0.00 C ATOM 92 C PHE A 5 -9.250 -4.105 -3.074 1.00 0.00 C ATOM 93 O PHE A 5 -8.495 -5.053 -3.171 1.00 0.00 O ATOM 94 CB PHE A 5 -11.061 -3.838 -1.355 1.00 0.00 C ATOM 95 CG PHE A 5 -11.273 -3.616 0.123 1.00 0.00 C ATOM 96 CD1 PHE A 5 -10.316 -4.058 1.044 1.00 0.00 C ATOM 97 CD2 PHE A 5 -12.428 -2.965 0.573 1.00 0.00 C ATOM 98 CE1 PHE A 5 -10.514 -3.849 2.415 1.00 0.00 C ATOM 99 CE2 PHE A 5 -12.626 -2.756 1.943 1.00 0.00 C ATOM 100 CZ PHE A 5 -11.669 -3.198 2.864 1.00 0.00 C ATOM 0 H PHE A 5 -10.491 -1.574 -1.730 1.00 0.00 H new ATOM 0 HA PHE A 5 -8.907 -3.923 -1.001 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -11.742 -3.209 -1.929 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -11.287 -4.872 -1.614 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -9.425 -4.560 0.698 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -13.167 -2.624 -0.137 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -9.776 -4.190 3.125 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -13.517 -2.254 2.289 1.00 0.00 H new ATOM 0 HZ PHE A 5 -11.822 -3.037 3.921 1.00 0.00 H new ATOM 110 N LYS A 6 -9.769 -3.542 -4.116 1.00 0.00 N ATOM 111 CA LYS A 6 -9.446 -4.053 -5.476 1.00 0.00 C ATOM 112 C LYS A 6 -7.995 -3.714 -5.819 1.00 0.00 C ATOM 113 O LYS A 6 -7.472 -4.119 -6.839 1.00 0.00 O ATOM 114 CB LYS A 6 -10.409 -3.327 -6.417 1.00 0.00 C ATOM 115 CG LYS A 6 -11.506 -4.293 -6.869 1.00 0.00 C ATOM 116 CD LYS A 6 -12.866 -3.783 -6.389 1.00 0.00 C ATOM 117 CE LYS A 6 -13.856 -4.948 -6.324 1.00 0.00 C ATOM 118 NZ LYS A 6 -14.755 -4.625 -5.181 1.00 0.00 N ATOM 0 H LYS A 6 -10.406 -2.746 -4.091 1.00 0.00 H new ATOM 0 HA LYS A 6 -9.553 -5.135 -5.553 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -10.851 -2.469 -5.911 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -9.869 -2.943 -7.282 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -11.502 -4.382 -7.955 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -11.317 -5.288 -6.467 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -12.767 -3.321 -5.407 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -13.237 -3.014 -7.066 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -14.417 -5.042 -7.254 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -13.341 -5.896 -6.166 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -15.463 -5.379 -5.072 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -14.194 -4.549 -4.309 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -15.237 -3.721 -5.363 1.00 0.00 H new ATOM 132 N LYS A 7 -7.340 -2.972 -4.968 1.00 0.00 N ATOM 133 CA LYS A 7 -5.922 -2.602 -5.227 1.00 0.00 C ATOM 134 C LYS A 7 -5.142 -2.553 -3.909 1.00 0.00 C ATOM 135 O LYS A 7 -4.201 -1.798 -3.764 1.00 0.00 O ATOM 136 CB LYS A 7 -5.986 -1.214 -5.867 1.00 0.00 C ATOM 137 CG LYS A 7 -5.430 -1.282 -7.290 1.00 0.00 C ATOM 138 CD LYS A 7 -6.476 -0.753 -8.274 1.00 0.00 C ATOM 139 CE LYS A 7 -6.429 -1.578 -9.562 1.00 0.00 C ATOM 140 NZ LYS A 7 -7.838 -1.998 -9.800 1.00 0.00 N ATOM 0 H LYS A 7 -7.730 -2.605 -4.100 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.415 -3.322 -5.869 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -7.016 -0.857 -5.884 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -5.412 -0.502 -5.274 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.516 -0.693 -7.363 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.167 -2.310 -7.540 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -7.470 -0.809 -7.830 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -6.285 0.297 -8.495 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -6.046 -0.988 -10.395 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.772 -2.441 -9.454 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -7.888 -2.569 -10.668 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -8.173 -2.563 -8.994 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -8.438 -1.155 -9.905 1.00 0.00 H new ATOM 154 N ILE A 8 -5.520 -3.356 -2.948 1.00 0.00 N ATOM 155 CA ILE A 8 -4.790 -3.355 -1.647 1.00 0.00 C ATOM 156 C ILE A 8 -3.284 -3.374 -1.903 1.00 0.00 C ATOM 157 O ILE A 8 -2.496 -2.943 -1.085 1.00 0.00 O ATOM 158 CB ILE A 8 -5.229 -4.638 -0.941 1.00 0.00 C ATOM 159 CG1 ILE A 8 -6.734 -4.583 -0.681 1.00 0.00 C ATOM 160 CG2 ILE A 8 -4.487 -4.770 0.390 1.00 0.00 C ATOM 161 CD1 ILE A 8 -7.297 -6.004 -0.626 1.00 0.00 C ATOM 0 H ILE A 8 -6.300 -4.010 -3.008 1.00 0.00 H new ATOM 0 HA ILE A 8 -5.007 -2.471 -1.048 1.00 0.00 H new ATOM 0 HB ILE A 8 -4.998 -5.497 -1.571 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -6.932 -4.066 0.258 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -7.229 -4.015 -1.469 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -4.801 -5.685 0.892 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -3.413 -4.807 0.206 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -4.717 -3.912 1.022 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -8.370 -5.963 -0.441 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -7.112 -6.506 -1.576 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -6.811 -6.557 0.178 1.00 0.00 H new ATOM 173 N GLY A 9 -2.885 -3.873 -3.040 1.00 0.00 N ATOM 174 CA GLY A 9 -1.431 -3.924 -3.368 1.00 0.00 C ATOM 175 C GLY A 9 -0.896 -2.498 -3.517 1.00 0.00 C ATOM 176 O GLY A 9 -0.490 -2.084 -4.584 1.00 0.00 O ATOM 0 H GLY A 9 -3.504 -4.249 -3.758 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.887 -4.448 -2.582 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.274 -4.482 -4.291 1.00 0.00 H new ATOM 180 N ILE A 10 -0.900 -1.745 -2.453 1.00 0.00 N ATOM 181 CA ILE A 10 -0.400 -0.342 -2.523 1.00 0.00 C ATOM 182 C ILE A 10 0.186 0.076 -1.176 1.00 0.00 C ATOM 183 O ILE A 10 1.182 0.765 -1.096 1.00 0.00 O ATOM 184 CB ILE A 10 -1.632 0.487 -2.847 1.00 0.00 C ATOM 185 CG1 ILE A 10 -1.281 1.976 -2.787 1.00 0.00 C ATOM 186 CG2 ILE A 10 -2.707 0.170 -1.817 1.00 0.00 C ATOM 187 CD1 ILE A 10 -0.957 2.480 -4.194 1.00 0.00 C ATOM 0 H ILE A 10 -1.229 -2.041 -1.534 1.00 0.00 H new ATOM 0 HA ILE A 10 0.389 -0.216 -3.264 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.992 0.251 -3.849 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -2.115 2.541 -2.370 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -0.428 2.133 -2.127 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -3.601 0.756 -2.032 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.950 -0.892 -1.860 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.341 0.419 -0.821 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -0.707 3.540 -4.152 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -0.110 1.923 -4.594 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -1.823 2.337 -4.840 1.00 0.00 H new ATOM 199 N GLY A 11 -0.424 -0.348 -0.117 1.00 0.00 N ATOM 200 CA GLY A 11 0.102 0.004 1.229 1.00 0.00 C ATOM 201 C GLY A 11 1.492 -0.585 1.354 1.00 0.00 C ATOM 202 O GLY A 11 2.396 0.001 1.916 1.00 0.00 O ATOM 0 H GLY A 11 -1.266 -0.924 -0.119 1.00 0.00 H new ATOM 0 HA2 GLY A 11 0.133 1.086 1.355 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.551 -0.389 2.009 1.00 0.00 H new ATOM 206 N LYS A 12 1.658 -1.742 0.803 1.00 0.00 N ATOM 207 CA LYS A 12 2.987 -2.412 0.838 1.00 0.00 C ATOM 208 C LYS A 12 3.868 -1.834 -0.266 1.00 0.00 C ATOM 209 O LYS A 12 5.076 -1.983 -0.264 1.00 0.00 O ATOM 210 CB LYS A 12 2.699 -3.892 0.585 1.00 0.00 C ATOM 211 CG LYS A 12 2.197 -4.077 -0.849 1.00 0.00 C ATOM 212 CD LYS A 12 1.469 -5.418 -0.968 1.00 0.00 C ATOM 213 CE LYS A 12 2.495 -6.549 -1.063 1.00 0.00 C ATOM 214 NZ LYS A 12 1.763 -7.678 -1.701 1.00 0.00 N ATOM 0 H LYS A 12 0.925 -2.264 0.322 1.00 0.00 H new ATOM 0 HA LYS A 12 3.509 -2.268 1.784 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.602 -4.481 0.744 1.00 0.00 H new ATOM 0 HB3 LYS A 12 1.953 -4.254 1.292 1.00 0.00 H new ATOM 0 HG2 LYS A 12 1.525 -3.262 -1.118 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.035 -4.043 -1.546 1.00 0.00 H new ATOM 0 HD2 LYS A 12 0.822 -5.571 -0.104 1.00 0.00 H new ATOM 0 HD3 LYS A 12 0.828 -5.419 -1.850 1.00 0.00 H new ATOM 0 HE2 LYS A 12 3.358 -6.251 -1.659 1.00 0.00 H new ATOM 0 HE3 LYS A 12 2.869 -6.827 -0.078 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 2.401 -8.493 -1.801 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 0.951 -7.944 -1.108 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 1.425 -7.386 -2.640 1.00 0.00 H new ATOM 228 N PHE A 13 3.264 -1.160 -1.201 1.00 0.00 N ATOM 229 CA PHE A 13 4.050 -0.548 -2.306 1.00 0.00 C ATOM 230 C PHE A 13 5.074 0.405 -1.719 1.00 0.00 C ATOM 231 O PHE A 13 6.124 0.640 -2.283 1.00 0.00 O ATOM 232 CB PHE A 13 3.027 0.214 -3.150 1.00 0.00 C ATOM 233 CG PHE A 13 3.104 -0.231 -4.587 1.00 0.00 C ATOM 234 CD1 PHE A 13 4.321 -0.659 -5.121 1.00 0.00 C ATOM 235 CD2 PHE A 13 1.953 -0.212 -5.387 1.00 0.00 C ATOM 236 CE1 PHE A 13 4.394 -1.072 -6.457 1.00 0.00 C ATOM 237 CE2 PHE A 13 2.025 -0.625 -6.723 1.00 0.00 C ATOM 238 CZ PHE A 13 3.245 -1.055 -7.258 1.00 0.00 C ATOM 0 H PHE A 13 2.257 -1.006 -1.248 1.00 0.00 H new ATOM 0 HA PHE A 13 4.588 -1.285 -2.902 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.023 0.042 -2.761 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.215 1.286 -3.083 1.00 0.00 H new ATOM 0 HD1 PHE A 13 5.207 -0.672 -4.503 1.00 0.00 H new ATOM 0 HD2 PHE A 13 1.012 0.121 -4.974 1.00 0.00 H new ATOM 0 HE1 PHE A 13 5.335 -1.403 -6.870 1.00 0.00 H new ATOM 0 HE2 PHE A 13 1.139 -0.612 -7.341 1.00 0.00 H new ATOM 0 HZ PHE A 13 3.300 -1.374 -8.288 1.00 0.00 H new ATOM 248 N LEU A 14 4.777 0.944 -0.578 1.00 0.00 N ATOM 249 CA LEU A 14 5.740 1.874 0.063 1.00 0.00 C ATOM 250 C LEU A 14 6.934 1.080 0.559 1.00 0.00 C ATOM 251 O LEU A 14 8.036 1.582 0.654 1.00 0.00 O ATOM 252 CB LEU A 14 4.978 2.535 1.212 1.00 0.00 C ATOM 253 CG LEU A 14 4.915 4.048 0.979 1.00 0.00 C ATOM 254 CD1 LEU A 14 4.585 4.335 -0.491 1.00 0.00 C ATOM 255 CD2 LEU A 14 3.829 4.654 1.871 1.00 0.00 C ATOM 0 H LEU A 14 3.913 0.783 -0.061 1.00 0.00 H new ATOM 0 HA LEU A 14 6.121 2.633 -0.621 1.00 0.00 H new ATOM 0 HB2 LEU A 14 3.971 2.124 1.278 1.00 0.00 H new ATOM 0 HB3 LEU A 14 5.472 2.322 2.160 1.00 0.00 H new ATOM 0 HG LEU A 14 5.881 4.490 1.223 1.00 0.00 H new ATOM 0 HD11 LEU A 14 4.542 5.412 -0.651 1.00 0.00 H new ATOM 0 HD12 LEU A 14 5.358 3.905 -1.128 1.00 0.00 H new ATOM 0 HD13 LEU A 14 3.621 3.892 -0.741 1.00 0.00 H new ATOM 0 HD21 LEU A 14 3.782 5.731 1.707 1.00 0.00 H new ATOM 0 HD22 LEU A 14 2.865 4.207 1.626 1.00 0.00 H new ATOM 0 HD23 LEU A 14 4.065 4.456 2.917 1.00 0.00 H new ATOM 267 N HIS A 15 6.733 -0.173 0.827 1.00 0.00 N ATOM 268 CA HIS A 15 7.874 -1.013 1.260 1.00 0.00 C ATOM 269 C HIS A 15 8.850 -1.078 0.097 1.00 0.00 C ATOM 270 O HIS A 15 10.039 -1.261 0.264 1.00 0.00 O ATOM 271 CB HIS A 15 7.288 -2.391 1.572 1.00 0.00 C ATOM 272 CG HIS A 15 6.322 -2.279 2.719 1.00 0.00 C ATOM 273 ND1 HIS A 15 6.301 -1.180 3.565 1.00 0.00 N ATOM 274 CD2 HIS A 15 5.338 -3.121 3.176 1.00 0.00 C ATOM 275 CE1 HIS A 15 5.334 -1.389 4.477 1.00 0.00 C ATOM 276 NE2 HIS A 15 4.715 -2.557 4.285 1.00 0.00 N ATOM 0 H HIS A 15 5.834 -0.650 0.766 1.00 0.00 H new ATOM 0 HA HIS A 15 8.398 -0.627 2.135 1.00 0.00 H new ATOM 0 HB2 HIS A 15 6.781 -2.789 0.693 1.00 0.00 H new ATOM 0 HB3 HIS A 15 8.087 -3.089 1.823 1.00 0.00 H new ATOM 0 HD2 HIS A 15 5.086 -4.077 2.740 1.00 0.00 H new ATOM 0 HE1 HIS A 15 5.088 -0.696 5.268 1.00 0.00 H new ATOM 0 HE2 HIS A 15 3.950 -2.951 4.833 1.00 0.00 H new ATOM 284 N SER A 16 8.341 -0.885 -1.085 1.00 0.00 N ATOM 285 CA SER A 16 9.216 -0.883 -2.283 1.00 0.00 C ATOM 286 C SER A 16 9.885 0.479 -2.386 1.00 0.00 C ATOM 287 O SER A 16 11.008 0.608 -2.833 1.00 0.00 O ATOM 288 CB SER A 16 8.282 -1.125 -3.468 1.00 0.00 C ATOM 289 OG SER A 16 9.028 -1.654 -4.557 1.00 0.00 O ATOM 0 H SER A 16 7.351 -0.728 -1.272 1.00 0.00 H new ATOM 0 HA SER A 16 9.999 -1.640 -2.246 1.00 0.00 H new ATOM 0 HB2 SER A 16 7.490 -1.818 -3.185 1.00 0.00 H new ATOM 0 HB3 SER A 16 7.800 -0.192 -3.762 1.00 0.00 H new ATOM 0 HG SER A 16 8.430 -1.811 -5.317 1.00 0.00 H new ATOM 295 N ALA A 17 9.203 1.496 -1.944 1.00 0.00 N ATOM 296 CA ALA A 17 9.795 2.859 -1.979 1.00 0.00 C ATOM 297 C ALA A 17 10.893 2.945 -0.927 1.00 0.00 C ATOM 298 O ALA A 17 11.787 3.765 -1.002 1.00 0.00 O ATOM 299 CB ALA A 17 8.643 3.810 -1.649 1.00 0.00 C ATOM 0 H ALA A 17 8.260 1.442 -1.560 1.00 0.00 H new ATOM 0 HA ALA A 17 10.241 3.106 -2.942 1.00 0.00 H new ATOM 0 HB1 ALA A 17 9.006 4.838 -1.656 1.00 0.00 H new ATOM 0 HB2 ALA A 17 7.854 3.698 -2.393 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.247 3.572 -0.662 1.00 0.00 H new ATOM 305 N LYS A 18 10.838 2.082 0.043 1.00 0.00 N ATOM 306 CA LYS A 18 11.887 2.081 1.098 1.00 0.00 C ATOM 307 C LYS A 18 13.140 1.405 0.549 1.00 0.00 C ATOM 308 O LYS A 18 14.233 1.583 1.050 1.00 0.00 O ATOM 309 CB LYS A 18 11.292 1.275 2.253 1.00 0.00 C ATOM 310 CG LYS A 18 11.970 1.674 3.566 1.00 0.00 C ATOM 311 CD LYS A 18 11.357 0.874 4.717 1.00 0.00 C ATOM 312 CE LYS A 18 12.405 0.663 5.813 1.00 0.00 C ATOM 313 NZ LYS A 18 11.853 -0.424 6.669 1.00 0.00 N ATOM 0 H LYS A 18 10.111 1.375 0.153 1.00 0.00 H new ATOM 0 HA LYS A 18 12.169 3.083 1.422 1.00 0.00 H new ATOM 0 HB2 LYS A 18 10.219 1.453 2.318 1.00 0.00 H new ATOM 0 HB3 LYS A 18 11.427 0.209 2.072 1.00 0.00 H new ATOM 0 HG2 LYS A 18 13.042 1.485 3.507 1.00 0.00 H new ATOM 0 HG3 LYS A 18 11.844 2.742 3.743 1.00 0.00 H new ATOM 0 HD2 LYS A 18 10.495 1.403 5.122 1.00 0.00 H new ATOM 0 HD3 LYS A 18 10.998 -0.089 4.353 1.00 0.00 H new ATOM 0 HE2 LYS A 18 13.369 0.381 5.389 1.00 0.00 H new ATOM 0 HE3 LYS A 18 12.565 1.575 6.388 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 12.516 -0.626 7.444 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 10.939 -0.124 7.064 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 11.718 -1.282 6.097 1.00 0.00 H new ATOM 327 N LYS A 19 12.977 0.637 -0.489 1.00 0.00 N ATOM 328 CA LYS A 19 14.141 -0.058 -1.106 1.00 0.00 C ATOM 329 C LYS A 19 14.824 0.867 -2.113 1.00 0.00 C ATOM 330 O LYS A 19 15.928 0.618 -2.557 1.00 0.00 O ATOM 331 CB LYS A 19 13.543 -1.276 -1.810 1.00 0.00 C ATOM 332 CG LYS A 19 14.639 -2.011 -2.583 1.00 0.00 C ATOM 333 CD LYS A 19 14.664 -3.480 -2.155 1.00 0.00 C ATOM 334 CE LYS A 19 15.575 -4.276 -3.093 1.00 0.00 C ATOM 335 NZ LYS A 19 16.897 -3.594 -3.019 1.00 0.00 N ATOM 0 H LYS A 19 12.080 0.459 -0.941 1.00 0.00 H new ATOM 0 HA LYS A 19 14.895 -0.344 -0.373 1.00 0.00 H new ATOM 0 HB2 LYS A 19 13.089 -1.945 -1.079 1.00 0.00 H new ATOM 0 HB3 LYS A 19 12.751 -0.963 -2.491 1.00 0.00 H new ATOM 0 HG2 LYS A 19 14.456 -1.936 -3.655 1.00 0.00 H new ATOM 0 HG3 LYS A 19 15.607 -1.548 -2.392 1.00 0.00 H new ATOM 0 HD2 LYS A 19 15.021 -3.564 -1.128 1.00 0.00 H new ATOM 0 HD3 LYS A 19 13.655 -3.892 -2.176 1.00 0.00 H new ATOM 0 HE2 LYS A 19 15.650 -5.317 -2.780 1.00 0.00 H new ATOM 0 HE3 LYS A 19 15.188 -4.277 -4.112 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 17.651 -4.273 -3.246 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 16.921 -2.809 -3.701 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 17.043 -3.223 -2.058 1.00 0.00 H new ATOM 349 N PHE A 20 14.168 1.930 -2.476 1.00 0.00 N ATOM 350 CA PHE A 20 14.763 2.884 -3.458 1.00 0.00 C ATOM 351 C PHE A 20 14.921 4.270 -2.827 1.00 0.00 C ATOM 352 O PHE A 20 14.985 5.266 -3.519 1.00 0.00 O ATOM 353 CB PHE A 20 13.764 2.934 -4.614 1.00 0.00 C ATOM 354 CG PHE A 20 13.420 1.530 -5.043 1.00 0.00 C ATOM 355 CD1 PHE A 20 14.436 0.587 -5.234 1.00 0.00 C ATOM 356 CD2 PHE A 20 12.083 1.171 -5.252 1.00 0.00 C ATOM 357 CE1 PHE A 20 14.115 -0.716 -5.633 1.00 0.00 C ATOM 358 CE2 PHE A 20 11.762 -0.131 -5.650 1.00 0.00 C ATOM 359 CZ PHE A 20 12.777 -1.075 -5.841 1.00 0.00 C ATOM 0 H PHE A 20 13.241 2.184 -2.135 1.00 0.00 H new ATOM 0 HA PHE A 20 15.755 2.572 -3.786 1.00 0.00 H new ATOM 0 HB2 PHE A 20 12.862 3.463 -4.306 1.00 0.00 H new ATOM 0 HB3 PHE A 20 14.188 3.488 -5.451 1.00 0.00 H new ATOM 0 HD1 PHE A 20 15.467 0.864 -5.074 1.00 0.00 H new ATOM 0 HD2 PHE A 20 11.299 1.900 -5.106 1.00 0.00 H new ATOM 0 HE1 PHE A 20 14.899 -1.444 -5.780 1.00 0.00 H new ATOM 0 HE2 PHE A 20 10.730 -0.408 -5.810 1.00 0.00 H new ATOM 0 HZ PHE A 20 12.529 -2.080 -6.149 1.00 0.00 H new HETATM 369 N NH2 A 21 14.987 4.376 -1.528 1.00 0.00 N TER 372 NH2 A 21