USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=2 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 :FLIP no HD1:sc= -0.709 F(o=-1.3,f=-0.71) USER MOD Single : A 16 SER OG : rot -72:sc= 0.375 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 -9.188 -10.549 9.223 1.00 0.00 N ATOM 2 CA LYS A 1 -9.755 -9.737 8.108 1.00 0.00 C ATOM 3 C LYS A 1 -9.995 -8.297 8.571 1.00 0.00 C ATOM 4 O LYS A 1 -11.091 -7.781 8.482 1.00 0.00 O ATOM 5 CB LYS A 1 -11.081 -10.416 7.759 1.00 0.00 C ATOM 6 CG LYS A 1 -11.141 -10.675 6.252 1.00 0.00 C ATOM 7 CD LYS A 1 -12.591 -10.584 5.775 1.00 0.00 C ATOM 8 CE LYS A 1 -12.894 -9.152 5.332 1.00 0.00 C ATOM 9 NZ LYS A 1 -14.033 -9.276 4.378 1.00 0.00 N ATOM 0 H1 LYS A 1 -9.030 -11.524 8.897 1.00 0.00 H new ATOM 0 H2 LYS A 1 -8.284 -10.135 9.529 1.00 0.00 H new ATOM 0 H3 LYS A 1 -9.854 -10.555 10.022 1.00 0.00 H new ATOM 0 HA LYS A 1 -9.084 -9.687 7.250 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -11.175 -11.355 8.304 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -11.916 -9.785 8.064 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -10.527 -9.947 5.723 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -10.734 -11.660 6.025 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -12.757 -11.274 4.948 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -13.268 -10.879 6.577 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -13.158 -8.523 6.182 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -12.027 -8.695 4.855 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -14.299 -8.333 4.030 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -13.750 -9.874 3.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -14.846 -9.708 4.862 1.00 0.00 H new ATOM 25 N TRP A 2 -8.977 -7.648 9.066 1.00 0.00 N ATOM 26 CA TRP A 2 -9.144 -6.242 9.536 1.00 0.00 C ATOM 27 C TRP A 2 -9.537 -5.332 8.372 1.00 0.00 C ATOM 28 O TRP A 2 -9.516 -5.730 7.223 1.00 0.00 O ATOM 29 CB TRP A 2 -7.775 -5.842 10.086 1.00 0.00 C ATOM 30 CG TRP A 2 -7.923 -5.389 11.503 1.00 0.00 C ATOM 31 CD1 TRP A 2 -8.697 -5.992 12.433 1.00 0.00 C ATOM 32 CD2 TRP A 2 -7.296 -4.253 12.166 1.00 0.00 C ATOM 33 NE1 TRP A 2 -8.589 -5.298 13.623 1.00 0.00 N ATOM 34 CE2 TRP A 2 -7.736 -4.217 13.510 1.00 0.00 C ATOM 35 CE3 TRP A 2 -6.398 -3.258 11.736 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -7.302 -3.232 14.397 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -5.959 -2.264 12.628 1.00 0.00 C ATOM 38 CH2 TRP A 2 -6.411 -2.250 13.954 1.00 0.00 C ATOM 0 H TRP A 2 -8.036 -8.030 9.166 1.00 0.00 H new ATOM 0 HA TRP A 2 -9.930 -6.152 10.286 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -7.088 -6.687 10.032 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -7.346 -5.044 9.480 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -9.301 -6.873 12.272 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -9.079 -5.553 14.480 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -6.044 -3.258 10.716 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -7.652 -3.228 15.419 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -5.269 -1.506 12.289 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -6.072 -1.482 14.633 1.00 0.00 H new ATOM 49 N LYS A 3 -9.889 -4.107 8.659 1.00 0.00 N ATOM 50 CA LYS A 3 -10.276 -3.171 7.565 1.00 0.00 C ATOM 51 C LYS A 3 -9.036 -2.749 6.768 1.00 0.00 C ATOM 52 O LYS A 3 -9.123 -2.009 5.809 1.00 0.00 O ATOM 53 CB LYS A 3 -10.896 -1.966 8.272 1.00 0.00 C ATOM 54 CG LYS A 3 -12.370 -1.852 7.881 1.00 0.00 C ATOM 55 CD LYS A 3 -13.206 -1.563 9.129 1.00 0.00 C ATOM 56 CE LYS A 3 -14.092 -0.340 8.878 1.00 0.00 C ATOM 57 NZ LYS A 3 -13.294 0.816 9.373 1.00 0.00 N ATOM 0 H LYS A 3 -9.925 -3.716 9.600 1.00 0.00 H new ATOM 0 HA LYS A 3 -10.969 -3.627 6.858 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -10.802 -2.076 9.352 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -10.364 -1.055 7.997 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -12.503 -1.056 7.149 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -12.706 -2.777 7.411 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -13.822 -2.428 9.375 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -12.553 -1.383 9.983 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -14.328 -0.233 7.819 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -15.040 -0.423 9.409 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -13.834 1.694 9.236 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -13.090 0.689 10.385 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -12.400 0.873 8.844 1.00 0.00 H new ATOM 71 N LEU A 4 -7.886 -3.217 7.164 1.00 0.00 N ATOM 72 CA LEU A 4 -6.631 -2.855 6.448 1.00 0.00 C ATOM 73 C LEU A 4 -6.684 -3.339 4.999 1.00 0.00 C ATOM 74 O LEU A 4 -6.052 -2.782 4.124 1.00 0.00 O ATOM 75 CB LEU A 4 -5.532 -3.574 7.242 1.00 0.00 C ATOM 76 CG LEU A 4 -4.598 -4.352 6.308 1.00 0.00 C ATOM 77 CD1 LEU A 4 -3.816 -3.373 5.432 1.00 0.00 C ATOM 78 CD2 LEU A 4 -3.620 -5.187 7.139 1.00 0.00 C ATOM 0 H LEU A 4 -7.761 -3.841 7.961 1.00 0.00 H new ATOM 0 HA LEU A 4 -6.462 -1.779 6.396 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -4.956 -2.846 7.814 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -5.985 -4.257 7.960 1.00 0.00 H new ATOM 0 HG LEU A 4 -5.190 -5.012 5.674 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -3.153 -3.928 4.769 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -4.512 -2.781 4.837 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -3.225 -2.711 6.065 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -2.957 -5.740 6.474 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -3.029 -4.528 7.776 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -4.177 -5.888 7.760 1.00 0.00 H new ATOM 90 N PHE A 5 -7.426 -4.375 4.762 1.00 0.00 N ATOM 91 CA PHE A 5 -7.546 -4.940 3.393 1.00 0.00 C ATOM 92 C PHE A 5 -7.495 -3.838 2.353 1.00 0.00 C ATOM 93 O PHE A 5 -6.873 -3.948 1.316 1.00 0.00 O ATOM 94 CB PHE A 5 -8.912 -5.589 3.410 1.00 0.00 C ATOM 95 CG PHE A 5 -9.987 -4.539 3.439 1.00 0.00 C ATOM 96 CD1 PHE A 5 -10.486 -4.033 2.240 1.00 0.00 C ATOM 97 CD2 PHE A 5 -10.481 -4.074 4.661 1.00 0.00 C ATOM 98 CE1 PHE A 5 -11.490 -3.058 2.254 1.00 0.00 C ATOM 99 CE2 PHE A 5 -11.489 -3.097 4.678 1.00 0.00 C ATOM 100 CZ PHE A 5 -11.992 -2.591 3.474 1.00 0.00 C ATOM 0 H PHE A 5 -7.967 -4.867 5.473 1.00 0.00 H new ATOM 0 HA PHE A 5 -6.742 -5.631 3.142 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -9.034 -6.220 2.529 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -9.004 -6.237 4.281 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -10.097 -4.394 1.299 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -10.089 -4.465 5.588 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -11.877 -2.667 1.325 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -11.876 -2.736 5.619 1.00 0.00 H new ATOM 0 HZ PHE A 5 -12.768 -1.840 3.486 1.00 0.00 H new ATOM 110 N LYS A 6 -8.149 -2.782 2.657 1.00 0.00 N ATOM 111 CA LYS A 6 -8.188 -1.607 1.738 1.00 0.00 C ATOM 112 C LYS A 6 -6.831 -1.393 1.063 1.00 0.00 C ATOM 113 O LYS A 6 -6.743 -0.839 -0.015 1.00 0.00 O ATOM 114 CB LYS A 6 -8.522 -0.415 2.637 1.00 0.00 C ATOM 115 CG LYS A 6 -9.995 -0.037 2.473 1.00 0.00 C ATOM 116 CD LYS A 6 -10.245 1.324 3.126 1.00 0.00 C ATOM 117 CE LYS A 6 -11.397 2.032 2.409 1.00 0.00 C ATOM 118 NZ LYS A 6 -12.013 2.910 3.443 1.00 0.00 N ATOM 0 H LYS A 6 -8.677 -2.664 3.522 1.00 0.00 H new ATOM 0 HA LYS A 6 -8.916 -1.745 0.939 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -8.315 -0.664 3.678 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -7.889 0.434 2.380 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -10.257 0.001 1.416 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -10.630 -0.795 2.932 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -10.485 1.194 4.181 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -9.343 1.934 3.077 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -11.036 2.614 1.561 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -12.119 1.315 2.019 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -12.812 3.429 3.026 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -12.354 2.328 4.235 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -11.304 3.587 3.791 1.00 0.00 H new ATOM 132 N LYS A 7 -5.775 -1.814 1.692 1.00 0.00 N ATOM 133 CA LYS A 7 -4.425 -1.620 1.090 1.00 0.00 C ATOM 134 C LYS A 7 -3.451 -2.702 1.577 1.00 0.00 C ATOM 135 O LYS A 7 -2.389 -2.410 2.091 1.00 0.00 O ATOM 136 CB LYS A 7 -3.988 -0.239 1.577 1.00 0.00 C ATOM 137 CG LYS A 7 -4.498 0.828 0.605 1.00 0.00 C ATOM 138 CD LYS A 7 -5.581 1.668 1.287 1.00 0.00 C ATOM 139 CE LYS A 7 -6.443 2.353 0.222 1.00 0.00 C ATOM 140 NZ LYS A 7 -7.241 3.377 0.959 1.00 0.00 N ATOM 0 H LYS A 7 -5.784 -2.284 2.597 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.441 -1.692 0.002 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -4.380 -0.053 2.577 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.901 -0.193 1.647 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -3.675 1.467 0.286 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.900 0.356 -0.291 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -6.202 1.035 1.921 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -5.123 2.415 1.935 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -5.824 2.815 -0.547 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -7.092 1.635 -0.280 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -7.855 3.885 0.291 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -7.826 2.908 1.679 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -6.598 4.052 1.421 1.00 0.00 H new ATOM 154 N ILE A 8 -3.806 -3.949 1.417 1.00 0.00 N ATOM 155 CA ILE A 8 -2.906 -5.056 1.864 1.00 0.00 C ATOM 156 C ILE A 8 -1.527 -4.941 1.210 1.00 0.00 C ATOM 157 O ILE A 8 -0.586 -5.592 1.616 1.00 0.00 O ATOM 158 CB ILE A 8 -3.586 -6.338 1.386 1.00 0.00 C ATOM 159 CG1 ILE A 8 -4.928 -6.495 2.092 1.00 0.00 C ATOM 160 CG2 ILE A 8 -2.699 -7.540 1.710 1.00 0.00 C ATOM 161 CD1 ILE A 8 -4.691 -6.762 3.579 1.00 0.00 C ATOM 0 H ILE A 8 -4.684 -4.251 0.994 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.754 -5.032 2.943 1.00 0.00 H new ATOM 0 HB ILE A 8 -3.744 -6.283 0.309 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -5.527 -5.593 1.964 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -5.491 -7.317 1.649 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -3.185 -8.454 1.368 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -1.739 -7.430 1.206 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -2.539 -7.595 2.787 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -5.649 -6.875 4.086 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -4.109 -7.676 3.696 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -4.145 -5.926 4.016 1.00 0.00 H new ATOM 173 N GLY A 9 -1.398 -4.138 0.191 1.00 0.00 N ATOM 174 CA GLY A 9 -0.071 -4.022 -0.482 1.00 0.00 C ATOM 175 C GLY A 9 0.194 -2.578 -0.901 1.00 0.00 C ATOM 176 O GLY A 9 0.005 -2.207 -2.042 1.00 0.00 O ATOM 0 H GLY A 9 -2.143 -3.563 -0.202 1.00 0.00 H new ATOM 0 HA2 GLY A 9 0.716 -4.361 0.192 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.043 -4.671 -1.357 1.00 0.00 H new ATOM 180 N ILE A 10 0.645 -1.761 0.009 1.00 0.00 N ATOM 181 CA ILE A 10 0.937 -0.345 -0.341 1.00 0.00 C ATOM 182 C ILE A 10 1.765 0.298 0.763 1.00 0.00 C ATOM 183 O ILE A 10 2.751 0.965 0.520 1.00 0.00 O ATOM 184 CB ILE A 10 -0.433 0.311 -0.486 1.00 0.00 C ATOM 185 CG1 ILE A 10 -0.331 1.496 -1.448 1.00 0.00 C ATOM 186 CG2 ILE A 10 -0.938 0.796 0.872 1.00 0.00 C ATOM 187 CD1 ILE A 10 -1.370 1.343 -2.560 1.00 0.00 C ATOM 0 H ILE A 10 0.824 -2.014 0.981 1.00 0.00 H new ATOM 0 HA ILE A 10 1.519 -0.240 -1.256 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.136 -0.423 -0.880 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -0.494 2.430 -0.910 1.00 0.00 H new ATOM 0 HG13 ILE A 10 0.670 1.545 -1.876 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.916 1.261 0.751 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.021 -0.051 1.553 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.238 1.524 1.282 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -1.297 2.188 -3.245 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.186 0.417 -3.105 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -2.368 1.315 -2.124 1.00 0.00 H new ATOM 199 N GLY A 11 1.371 0.078 1.973 1.00 0.00 N ATOM 200 CA GLY A 11 2.130 0.646 3.121 1.00 0.00 C ATOM 201 C GLY A 11 3.538 0.080 3.072 1.00 0.00 C ATOM 202 O GLY A 11 4.502 0.778 2.831 1.00 0.00 O ATOM 0 H GLY A 11 0.551 -0.474 2.226 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.153 1.734 3.062 1.00 0.00 H new ATOM 0 HA3 GLY A 11 1.647 0.388 4.063 1.00 0.00 H new ATOM 206 N LYS A 12 3.645 -1.194 3.262 1.00 0.00 N ATOM 207 CA LYS A 12 4.976 -1.852 3.190 1.00 0.00 C ATOM 208 C LYS A 12 5.436 -1.868 1.734 1.00 0.00 C ATOM 209 O LYS A 12 6.569 -2.182 1.425 1.00 0.00 O ATOM 210 CB LYS A 12 4.748 -3.274 3.703 1.00 0.00 C ATOM 211 CG LYS A 12 5.167 -3.366 5.172 1.00 0.00 C ATOM 212 CD LYS A 12 5.143 -4.829 5.620 1.00 0.00 C ATOM 213 CE LYS A 12 3.750 -5.182 6.148 1.00 0.00 C ATOM 214 NZ LYS A 12 3.650 -6.667 6.037 1.00 0.00 N ATOM 0 H LYS A 12 2.864 -1.818 3.466 1.00 0.00 H new ATOM 0 HA LYS A 12 5.740 -1.340 3.775 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.698 -3.545 3.597 1.00 0.00 H new ATOM 0 HB3 LYS A 12 5.322 -3.983 3.106 1.00 0.00 H new ATOM 0 HG2 LYS A 12 6.166 -2.951 5.303 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.493 -2.774 5.791 1.00 0.00 H new ATOM 0 HD2 LYS A 12 5.402 -5.480 4.785 1.00 0.00 H new ATOM 0 HD3 LYS A 12 5.890 -4.994 6.396 1.00 0.00 H new ATOM 0 HE2 LYS A 12 3.627 -4.856 7.181 1.00 0.00 H new ATOM 0 HE3 LYS A 12 2.972 -4.691 5.564 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 2.720 -6.979 6.382 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 3.763 -6.949 5.042 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 4.397 -7.109 6.609 1.00 0.00 H new ATOM 228 N PHE A 13 4.554 -1.518 0.836 1.00 0.00 N ATOM 229 CA PHE A 13 4.911 -1.491 -0.605 1.00 0.00 C ATOM 230 C PHE A 13 5.898 -0.367 -0.867 1.00 0.00 C ATOM 231 O PHE A 13 6.930 -0.549 -1.481 1.00 0.00 O ATOM 232 CB PHE A 13 3.590 -1.217 -1.317 1.00 0.00 C ATOM 233 CG PHE A 13 3.630 -1.791 -2.708 1.00 0.00 C ATOM 234 CD1 PHE A 13 4.497 -1.247 -3.660 1.00 0.00 C ATOM 235 CD2 PHE A 13 2.803 -2.867 -3.043 1.00 0.00 C ATOM 236 CE1 PHE A 13 4.540 -1.781 -4.953 1.00 0.00 C ATOM 237 CE2 PHE A 13 2.845 -3.404 -4.336 1.00 0.00 C ATOM 238 CZ PHE A 13 3.714 -2.862 -5.291 1.00 0.00 C ATOM 0 H PHE A 13 3.593 -1.248 1.045 1.00 0.00 H new ATOM 0 HA PHE A 13 5.379 -2.415 -0.944 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.766 -1.658 -0.756 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.407 -0.143 -1.362 1.00 0.00 H new ATOM 0 HD1 PHE A 13 5.134 -0.415 -3.398 1.00 0.00 H new ATOM 0 HD2 PHE A 13 2.133 -3.284 -2.306 1.00 0.00 H new ATOM 0 HE1 PHE A 13 5.209 -1.361 -5.690 1.00 0.00 H new ATOM 0 HE2 PHE A 13 2.207 -4.236 -4.596 1.00 0.00 H new ATOM 0 HZ PHE A 13 3.748 -3.277 -6.288 1.00 0.00 H new ATOM 248 N LEU A 14 5.580 0.795 -0.396 1.00 0.00 N ATOM 249 CA LEU A 14 6.487 1.958 -0.599 1.00 0.00 C ATOM 250 C LEU A 14 7.695 1.837 0.321 1.00 0.00 C ATOM 251 O LEU A 14 8.775 2.297 0.014 1.00 0.00 O ATOM 252 CB LEU A 14 5.654 3.191 -0.250 1.00 0.00 C ATOM 253 CG LEU A 14 6.090 4.371 -1.122 1.00 0.00 C ATOM 254 CD1 LEU A 14 6.063 3.959 -2.595 1.00 0.00 C ATOM 255 CD2 LEU A 14 5.128 5.544 -0.907 1.00 0.00 C ATOM 0 H LEU A 14 4.727 0.997 0.125 1.00 0.00 H new ATOM 0 HA LEU A 14 6.867 2.015 -1.619 1.00 0.00 H new ATOM 0 HB2 LEU A 14 4.595 2.983 -0.406 1.00 0.00 H new ATOM 0 HB3 LEU A 14 5.778 3.440 0.804 1.00 0.00 H new ATOM 0 HG LEU A 14 7.102 4.670 -0.847 1.00 0.00 H new ATOM 0 HD11 LEU A 14 6.374 4.801 -3.214 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.744 3.123 -2.751 1.00 0.00 H new ATOM 0 HD13 LEU A 14 5.052 3.660 -2.871 1.00 0.00 H new ATOM 0 HD21 LEU A 14 5.436 6.386 -1.527 1.00 0.00 H new ATOM 0 HD22 LEU A 14 4.118 5.241 -1.183 1.00 0.00 H new ATOM 0 HD23 LEU A 14 5.145 5.841 0.142 1.00 0.00 H new ATOM 267 N HIS A 15 7.522 1.202 1.439 1.00 0.00 N ATOM 268 CA HIS A 15 8.668 1.029 2.371 1.00 0.00 C ATOM 269 C HIS A 15 9.798 0.329 1.627 1.00 0.00 C ATOM 270 O HIS A 15 10.958 0.435 1.973 1.00 0.00 O ATOM 271 CB HIS A 15 8.140 0.154 3.509 1.00 0.00 C ATOM 272 CG HIS A 15 7.299 0.987 4.438 1.00 0.00 C ATOM 273 ND1 HIS A 15 6.264 0.660 5.277 1.00 0.00 N flip ATOM 274 CD2 HIS A 15 7.487 2.354 4.586 1.00 0.00 C flip ATOM 275 CE1 HIS A 15 5.815 1.800 5.937 1.00 0.00 C flip ATOM 276 NE2 HIS A 15 6.586 2.791 5.484 1.00 0.00 N flip ATOM 0 H HIS A 15 6.640 0.795 1.750 1.00 0.00 H new ATOM 0 HA HIS A 15 9.054 1.974 2.754 1.00 0.00 H new ATOM 0 HB2 HIS A 15 7.549 -0.668 3.105 1.00 0.00 H new ATOM 0 HB3 HIS A 15 8.972 -0.291 4.055 1.00 0.00 H new ATOM 0 HD2 HIS A 15 8.222 2.957 4.074 1.00 0.00 H new ATOM 0 HE1 HIS A 15 5.015 1.868 6.660 1.00 0.00 H new ATOM 0 HE2 HIS A 15 6.502 3.763 5.783 1.00 0.00 H new ATOM 284 N SER A 16 9.454 -0.371 0.588 1.00 0.00 N ATOM 285 CA SER A 16 10.482 -1.077 -0.221 1.00 0.00 C ATOM 286 C SER A 16 11.163 -0.081 -1.146 1.00 0.00 C ATOM 287 O SER A 16 12.304 -0.244 -1.534 1.00 0.00 O ATOM 288 CB SER A 16 9.704 -2.113 -1.027 1.00 0.00 C ATOM 289 OG SER A 16 10.615 -2.902 -1.781 1.00 0.00 O ATOM 0 H SER A 16 8.495 -0.486 0.260 1.00 0.00 H new ATOM 0 HA SER A 16 11.257 -1.541 0.389 1.00 0.00 H new ATOM 0 HB2 SER A 16 9.122 -2.748 -0.359 1.00 0.00 H new ATOM 0 HB3 SER A 16 8.997 -1.617 -1.692 1.00 0.00 H new ATOM 0 HG SER A 16 10.983 -2.366 -2.514 1.00 0.00 H new ATOM 295 N ALA A 17 10.465 0.957 -1.492 1.00 0.00 N ATOM 296 CA ALA A 17 11.056 1.990 -2.386 1.00 0.00 C ATOM 297 C ALA A 17 12.307 2.573 -1.735 1.00 0.00 C ATOM 298 O ALA A 17 13.117 3.212 -2.376 1.00 0.00 O ATOM 299 CB ALA A 17 9.976 3.061 -2.535 1.00 0.00 C ATOM 0 H ALA A 17 9.506 1.138 -1.195 1.00 0.00 H new ATOM 0 HA ALA A 17 11.352 1.585 -3.354 1.00 0.00 H new ATOM 0 HB1 ALA A 17 10.341 3.858 -3.183 1.00 0.00 H new ATOM 0 HB2 ALA A 17 9.082 2.618 -2.973 1.00 0.00 H new ATOM 0 HB3 ALA A 17 9.734 3.472 -1.555 1.00 0.00 H new ATOM 305 N LYS A 18 12.468 2.347 -0.465 1.00 0.00 N ATOM 306 CA LYS A 18 13.669 2.875 0.241 1.00 0.00 C ATOM 307 C LYS A 18 14.875 1.990 -0.072 1.00 0.00 C ATOM 308 O LYS A 18 16.012 2.372 0.119 1.00 0.00 O ATOM 309 CB LYS A 18 13.316 2.807 1.728 1.00 0.00 C ATOM 310 CG LYS A 18 13.362 4.212 2.335 1.00 0.00 C ATOM 311 CD LYS A 18 11.971 4.846 2.269 1.00 0.00 C ATOM 312 CE LYS A 18 11.419 5.014 3.687 1.00 0.00 C ATOM 313 NZ LYS A 18 11.125 6.467 3.813 1.00 0.00 N ATOM 0 H LYS A 18 11.820 1.818 0.118 1.00 0.00 H new ATOM 0 HA LYS A 18 13.926 3.890 -0.063 1.00 0.00 H new ATOM 0 HB2 LYS A 18 12.322 2.377 1.856 1.00 0.00 H new ATOM 0 HB3 LYS A 18 14.016 2.153 2.248 1.00 0.00 H new ATOM 0 HG2 LYS A 18 13.701 4.161 3.370 1.00 0.00 H new ATOM 0 HG3 LYS A 18 14.080 4.829 1.795 1.00 0.00 H new ATOM 0 HD2 LYS A 18 12.024 5.814 1.771 1.00 0.00 H new ATOM 0 HD3 LYS A 18 11.302 4.220 1.679 1.00 0.00 H new ATOM 0 HE2 LYS A 18 10.521 4.415 3.835 1.00 0.00 H new ATOM 0 HE3 LYS A 18 12.144 4.691 4.434 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 10.742 6.663 4.760 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 12.000 7.012 3.674 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 10.427 6.744 3.093 1.00 0.00 H new ATOM 327 N LYS A 19 14.624 0.810 -0.557 1.00 0.00 N ATOM 328 CA LYS A 19 15.739 -0.120 -0.897 1.00 0.00 C ATOM 329 C LYS A 19 16.247 0.162 -2.310 1.00 0.00 C ATOM 330 O LYS A 19 17.283 -0.326 -2.721 1.00 0.00 O ATOM 331 CB LYS A 19 15.128 -1.519 -0.811 1.00 0.00 C ATOM 332 CG LYS A 19 16.119 -2.546 -1.362 1.00 0.00 C ATOM 333 CD LYS A 19 15.809 -3.924 -0.775 1.00 0.00 C ATOM 334 CE LYS A 19 16.802 -4.241 0.346 1.00 0.00 C ATOM 335 NZ LYS A 19 15.966 -4.432 1.564 1.00 0.00 N ATOM 0 H LYS A 19 13.689 0.444 -0.735 1.00 0.00 H new ATOM 0 HA LYS A 19 16.591 -0.008 -0.227 1.00 0.00 H new ATOM 0 HB2 LYS A 19 14.881 -1.756 0.224 1.00 0.00 H new ATOM 0 HB3 LYS A 19 14.198 -1.556 -1.378 1.00 0.00 H new ATOM 0 HG2 LYS A 19 16.056 -2.580 -2.450 1.00 0.00 H new ATOM 0 HG3 LYS A 19 17.139 -2.254 -1.111 1.00 0.00 H new ATOM 0 HD2 LYS A 19 14.790 -3.945 -0.388 1.00 0.00 H new ATOM 0 HD3 LYS A 19 15.870 -4.684 -1.554 1.00 0.00 H new ATOM 0 HE2 LYS A 19 17.379 -5.138 0.119 1.00 0.00 H new ATOM 0 HE3 LYS A 19 17.516 -3.428 0.481 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 16.579 -4.653 2.375 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 15.434 -3.560 1.760 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 15.301 -5.216 1.409 1.00 0.00 H new ATOM 349 N PHE A 20 15.526 0.950 -3.052 1.00 0.00 N ATOM 350 CA PHE A 20 15.957 1.276 -4.442 1.00 0.00 C ATOM 351 C PHE A 20 16.264 2.771 -4.557 1.00 0.00 C ATOM 352 O PHE A 20 15.398 3.561 -4.875 1.00 0.00 O ATOM 353 CB PHE A 20 14.768 0.904 -5.330 1.00 0.00 C ATOM 354 CG PHE A 20 14.242 -0.455 -4.935 1.00 0.00 C ATOM 355 CD1 PHE A 20 15.131 -1.517 -4.730 1.00 0.00 C ATOM 356 CD2 PHE A 20 12.865 -0.654 -4.777 1.00 0.00 C ATOM 357 CE1 PHE A 20 14.643 -2.777 -4.367 1.00 0.00 C ATOM 358 CE2 PHE A 20 12.377 -1.915 -4.413 1.00 0.00 C ATOM 359 CZ PHE A 20 13.266 -2.976 -4.209 1.00 0.00 C ATOM 0 H PHE A 20 14.652 1.386 -2.757 1.00 0.00 H new ATOM 0 HA PHE A 20 16.860 0.739 -4.731 1.00 0.00 H new ATOM 0 HB2 PHE A 20 13.981 1.652 -5.232 1.00 0.00 H new ATOM 0 HB3 PHE A 20 15.072 0.897 -6.377 1.00 0.00 H new ATOM 0 HD1 PHE A 20 16.193 -1.364 -4.852 1.00 0.00 H new ATOM 0 HD2 PHE A 20 12.179 0.165 -4.936 1.00 0.00 H new ATOM 0 HE1 PHE A 20 15.329 -3.596 -4.209 1.00 0.00 H new ATOM 0 HE2 PHE A 20 11.315 -2.069 -4.290 1.00 0.00 H new ATOM 0 HZ PHE A 20 12.890 -3.949 -3.929 1.00 0.00 H new HETATM 369 N NH2 A 21 17.471 3.197 -4.307 1.00 0.00 N TER 372 NH2 A 21