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+ 172:sc= -0.0587 (180deg=-0.124) USER MOD Single : A 1 LYS NZ :NH3+ 141:sc= -0.14 (180deg=-1.1) 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= -2! K(o=-2!,f=-1) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 143:sc= -0.0848 (180deg=-0.755) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -13.919 3.611 0.360 1.00 0.00 N ATOM 2 CA LYS A 1 -13.537 2.828 1.572 1.00 0.00 C ATOM 3 C LYS A 1 -13.612 1.328 1.281 1.00 0.00 C ATOM 4 O LYS A 1 -13.733 0.520 2.178 1.00 0.00 O ATOM 5 CB LYS A 1 -14.567 3.213 2.635 1.00 0.00 C ATOM 6 CG LYS A 1 -13.862 3.438 3.974 1.00 0.00 C ATOM 7 CD LYS A 1 -13.331 4.871 4.038 1.00 0.00 C ATOM 8 CE LYS A 1 -14.045 5.630 5.157 1.00 0.00 C ATOM 9 NZ LYS A 1 -13.665 4.914 6.407 1.00 0.00 N ATOM 0 H1 LYS A 1 -13.995 4.618 0.607 1.00 0.00 H new ATOM 0 H2 LYS A 1 -13.193 3.489 -0.375 1.00 0.00 H new ATOM 0 H3 LYS A 1 -14.835 3.272 0.002 1.00 0.00 H new ATOM 0 HA LYS A 1 -12.517 3.041 1.892 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -15.095 4.118 2.334 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -15.315 2.426 2.734 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -14.555 3.259 4.796 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -13.042 2.730 4.088 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -12.256 4.864 4.217 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -13.492 5.373 3.084 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -13.732 6.674 5.189 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -15.125 5.625 5.011 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -13.506 5.605 7.168 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -14.430 4.266 6.682 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -12.793 4.371 6.245 1.00 0.00 H new ATOM 25 N TRP A 2 -13.547 0.950 0.035 1.00 0.00 N ATOM 26 CA TRP A 2 -13.622 -0.500 -0.302 1.00 0.00 C ATOM 27 C TRP A 2 -12.220 -1.094 -0.448 1.00 0.00 C ATOM 28 O TRP A 2 -11.227 -0.431 -0.224 1.00 0.00 O ATOM 29 CB TRP A 2 -14.372 -0.558 -1.630 1.00 0.00 C ATOM 30 CG TRP A 2 -15.648 -1.308 -1.437 1.00 0.00 C ATOM 31 CD1 TRP A 2 -16.659 -0.924 -0.624 1.00 0.00 C ATOM 32 CD2 TRP A 2 -16.065 -2.562 -2.045 1.00 0.00 C ATOM 33 NE1 TRP A 2 -17.671 -1.863 -0.696 1.00 0.00 N ATOM 34 CE2 TRP A 2 -17.353 -2.891 -1.561 1.00 0.00 C ATOM 35 CE3 TRP A 2 -15.457 -3.436 -2.963 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -18.014 -4.048 -1.972 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -16.120 -4.602 -3.380 1.00 0.00 C ATOM 38 CH2 TRP A 2 -17.396 -4.906 -2.886 1.00 0.00 C ATOM 0 H TRP A 2 -13.446 1.579 -0.762 1.00 0.00 H new ATOM 0 HA TRP A 2 -14.123 -1.075 0.477 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -14.579 0.450 -1.990 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -13.759 -1.047 -2.387 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -16.673 -0.030 -0.018 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -18.545 -1.804 -0.174 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -14.474 -3.210 -3.350 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -18.996 -4.279 -1.587 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -15.644 -5.268 -4.085 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -17.902 -5.803 -3.212 1.00 0.00 H new ATOM 49 N LYS A 3 -12.133 -2.343 -0.820 1.00 0.00 N ATOM 50 CA LYS A 3 -10.797 -2.990 -0.976 1.00 0.00 C ATOM 51 C LYS A 3 -9.924 -2.197 -1.948 1.00 0.00 C ATOM 52 O LYS A 3 -8.722 -2.369 -2.002 1.00 0.00 O ATOM 53 CB LYS A 3 -11.095 -4.384 -1.530 1.00 0.00 C ATOM 54 CG LYS A 3 -10.760 -5.436 -0.470 1.00 0.00 C ATOM 55 CD LYS A 3 -9.877 -6.523 -1.087 1.00 0.00 C ATOM 56 CE LYS A 3 -10.725 -7.419 -1.991 1.00 0.00 C ATOM 57 NZ LYS A 3 -10.022 -8.733 -1.996 1.00 0.00 N ATOM 0 H LYS A 3 -12.931 -2.945 -1.023 1.00 0.00 H new ATOM 0 HA LYS A 3 -10.250 -3.033 -0.034 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -12.145 -4.458 -1.812 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -10.509 -4.562 -2.432 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -10.246 -4.969 0.370 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -11.677 -5.877 -0.078 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -9.070 -6.068 -1.662 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -9.412 -7.118 -0.301 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -11.742 -7.516 -1.610 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -10.800 -7.007 -2.997 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -10.544 -9.404 -2.596 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -9.059 -8.610 -2.370 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -9.972 -9.103 -1.026 1.00 0.00 H new ATOM 71 N LEU A 4 -10.517 -1.327 -2.708 1.00 0.00 N ATOM 72 CA LEU A 4 -9.724 -0.513 -3.672 1.00 0.00 C ATOM 73 C LEU A 4 -8.937 0.560 -2.925 1.00 0.00 C ATOM 74 O LEU A 4 -7.758 0.419 -2.665 1.00 0.00 O ATOM 75 CB LEU A 4 -10.758 0.123 -4.600 1.00 0.00 C ATOM 76 CG LEU A 4 -10.051 1.068 -5.570 1.00 0.00 C ATOM 77 CD1 LEU A 4 -9.019 0.282 -6.382 1.00 0.00 C ATOM 78 CD2 LEU A 4 -11.081 1.688 -6.516 1.00 0.00 C ATOM 0 H LEU A 4 -11.520 -1.141 -2.706 1.00 0.00 H new ATOM 0 HA LEU A 4 -9.000 -1.112 -4.225 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -11.293 -0.650 -5.152 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -11.500 0.669 -4.017 1.00 0.00 H new ATOM 0 HG LEU A 4 -9.549 1.858 -5.011 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -8.513 0.954 -7.075 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -8.287 -0.162 -5.707 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -9.521 -0.507 -6.943 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -10.579 2.363 -7.209 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -11.582 0.899 -7.077 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -11.818 2.245 -5.937 1.00 0.00 H new ATOM 90 N PHE A 5 -9.585 1.627 -2.579 1.00 0.00 N ATOM 91 CA PHE A 5 -8.891 2.721 -1.843 1.00 0.00 C ATOM 92 C PHE A 5 -8.243 2.168 -0.577 1.00 0.00 C ATOM 93 O PHE A 5 -7.262 2.690 -0.084 1.00 0.00 O ATOM 94 CB PHE A 5 -9.990 3.725 -1.492 1.00 0.00 C ATOM 95 CG PHE A 5 -9.753 5.014 -2.241 1.00 0.00 C ATOM 96 CD1 PHE A 5 -9.762 5.023 -3.641 1.00 0.00 C ATOM 97 CD2 PHE A 5 -9.526 6.202 -1.535 1.00 0.00 C ATOM 98 CE1 PHE A 5 -9.544 6.219 -4.335 1.00 0.00 C ATOM 99 CE2 PHE A 5 -9.308 7.398 -2.229 1.00 0.00 C ATOM 100 CZ PHE A 5 -9.316 7.406 -3.629 1.00 0.00 C ATOM 0 H PHE A 5 -10.572 1.795 -2.773 1.00 0.00 H new ATOM 0 HA PHE A 5 -8.098 3.180 -2.433 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -10.967 3.316 -1.751 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -9.997 3.912 -0.418 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -9.937 4.107 -4.186 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -9.519 6.195 -0.455 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -9.552 6.226 -5.415 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -9.134 8.314 -1.685 1.00 0.00 H new ATOM 0 HZ PHE A 5 -9.146 8.328 -4.164 1.00 0.00 H new ATOM 110 N LYS A 6 -8.782 1.109 -0.056 1.00 0.00 N ATOM 111 CA LYS A 6 -8.200 0.503 1.177 1.00 0.00 C ATOM 112 C LYS A 6 -6.877 -0.181 0.838 1.00 0.00 C ATOM 113 O LYS A 6 -6.128 -0.581 1.707 1.00 0.00 O ATOM 114 CB LYS A 6 -9.234 -0.519 1.650 1.00 0.00 C ATOM 115 CG LYS A 6 -8.945 -0.902 3.103 1.00 0.00 C ATOM 116 CD LYS A 6 -10.068 -1.799 3.633 1.00 0.00 C ATOM 117 CE LYS A 6 -9.504 -2.752 4.691 1.00 0.00 C ATOM 118 NZ LYS A 6 -9.032 -3.939 3.925 1.00 0.00 N ATOM 0 H LYS A 6 -9.603 0.631 -0.428 1.00 0.00 H new ATOM 0 HA LYS A 6 -7.991 1.244 1.948 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -10.238 -0.103 1.565 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -9.202 -1.405 1.016 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -7.989 -1.422 3.169 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -8.863 -0.005 3.716 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -10.862 -1.189 4.064 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -10.511 -2.367 2.815 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -8.687 -2.289 5.245 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -10.266 -3.029 5.419 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -8.631 -4.639 4.582 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -9.832 -4.363 3.413 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -8.303 -3.645 3.244 1.00 0.00 H new ATOM 132 N LYS A 7 -6.584 -0.309 -0.424 1.00 0.00 N ATOM 133 CA LYS A 7 -5.308 -0.956 -0.838 1.00 0.00 C ATOM 134 C LYS A 7 -4.462 0.037 -1.640 1.00 0.00 C ATOM 135 O LYS A 7 -3.341 -0.246 -2.014 1.00 0.00 O ATOM 136 CB LYS A 7 -5.731 -2.143 -1.710 1.00 0.00 C ATOM 137 CG LYS A 7 -4.585 -2.537 -2.644 1.00 0.00 C ATOM 138 CD LYS A 7 -4.839 -3.934 -3.209 1.00 0.00 C ATOM 139 CE LYS A 7 -3.540 -4.486 -3.799 1.00 0.00 C ATOM 140 NZ LYS A 7 -3.870 -5.875 -4.221 1.00 0.00 N ATOM 0 H LYS A 7 -7.176 0.008 -1.192 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.704 -1.277 0.010 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.005 -2.989 -1.080 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -6.614 -1.881 -2.293 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.501 -1.815 -3.456 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.639 -2.519 -2.103 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -5.205 -4.595 -2.423 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -5.612 -3.893 -3.977 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.204 -3.886 -4.644 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -2.737 -4.477 -3.062 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -3.027 -6.321 -4.637 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -4.180 -6.424 -3.394 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -4.633 -5.851 -4.927 1.00 0.00 H new ATOM 154 N ILE A 8 -4.994 1.197 -1.905 1.00 0.00 N ATOM 155 CA ILE A 8 -4.229 2.211 -2.682 1.00 0.00 C ATOM 156 C ILE A 8 -3.088 2.777 -1.833 1.00 0.00 C ATOM 157 O ILE A 8 -2.267 3.536 -2.307 1.00 0.00 O ATOM 158 CB ILE A 8 -5.248 3.304 -3.004 1.00 0.00 C ATOM 159 CG1 ILE A 8 -6.166 2.831 -4.136 1.00 0.00 C ATOM 160 CG2 ILE A 8 -4.520 4.577 -3.439 1.00 0.00 C ATOM 161 CD1 ILE A 8 -5.368 2.726 -5.438 1.00 0.00 C ATOM 0 H ILE A 8 -5.928 1.487 -1.616 1.00 0.00 H new ATOM 0 HA ILE A 8 -3.777 1.792 -3.581 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.843 3.514 -2.115 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -6.600 1.863 -3.885 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -6.994 3.529 -4.261 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -5.250 5.354 -3.668 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -3.869 4.917 -2.634 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -3.922 4.369 -4.326 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -6.024 2.389 -6.241 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -4.956 3.703 -5.692 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -4.555 2.011 -5.310 1.00 0.00 H new ATOM 173 N GLY A 9 -3.030 2.420 -0.578 1.00 0.00 N ATOM 174 CA GLY A 9 -1.941 2.952 0.291 1.00 0.00 C ATOM 175 C GLY A 9 -1.390 1.844 1.194 1.00 0.00 C ATOM 176 O GLY A 9 -1.274 2.011 2.392 1.00 0.00 O ATOM 0 H GLY A 9 -3.685 1.787 -0.119 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.140 3.359 -0.326 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -2.321 3.772 0.901 1.00 0.00 H new ATOM 180 N ILE A 10 -1.044 0.715 0.636 1.00 0.00 N ATOM 181 CA ILE A 10 -0.498 -0.384 1.476 1.00 0.00 C ATOM 182 C ILE A 10 0.185 -1.443 0.606 1.00 0.00 C ATOM 183 O ILE A 10 1.288 -1.876 0.876 1.00 0.00 O ATOM 184 CB ILE A 10 -1.718 -0.947 2.215 1.00 0.00 C ATOM 185 CG1 ILE A 10 -1.323 -1.268 3.653 1.00 0.00 C ATOM 186 CG2 ILE A 10 -2.230 -2.219 1.533 1.00 0.00 C ATOM 187 CD1 ILE A 10 -0.343 -2.442 3.665 1.00 0.00 C ATOM 0 H ILE A 10 -1.116 0.509 -0.360 1.00 0.00 H new ATOM 0 HA ILE A 10 0.268 -0.042 2.172 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.514 -0.202 2.198 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -0.866 -0.395 4.119 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.209 -1.515 4.238 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -3.096 -2.599 2.075 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.517 -1.991 0.506 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.443 -2.973 1.531 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -0.061 -2.670 4.693 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -0.816 -3.315 3.216 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.548 -2.178 3.095 1.00 0.00 H new ATOM 199 N GLY A 11 -0.470 -1.860 -0.431 1.00 0.00 N ATOM 200 CA GLY A 11 0.128 -2.890 -1.326 1.00 0.00 C ATOM 201 C GLY A 11 1.352 -2.289 -1.981 1.00 0.00 C ATOM 202 O GLY A 11 2.398 -2.900 -2.077 1.00 0.00 O ATOM 0 H GLY A 11 -1.397 -1.534 -0.703 1.00 0.00 H new ATOM 0 HA2 GLY A 11 0.399 -3.779 -0.756 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.593 -3.203 -2.081 1.00 0.00 H new ATOM 206 N LYS A 12 1.224 -1.075 -2.396 1.00 0.00 N ATOM 207 CA LYS A 12 2.378 -0.372 -3.017 1.00 0.00 C ATOM 208 C LYS A 12 3.325 0.076 -1.902 1.00 0.00 C ATOM 209 O LYS A 12 4.400 0.590 -2.141 1.00 0.00 O ATOM 210 CB LYS A 12 1.774 0.834 -3.741 1.00 0.00 C ATOM 211 CG LYS A 12 2.895 1.717 -4.294 1.00 0.00 C ATOM 212 CD LYS A 12 2.423 2.400 -5.580 1.00 0.00 C ATOM 213 CE LYS A 12 2.653 3.909 -5.473 1.00 0.00 C ATOM 214 NZ LYS A 12 2.796 4.377 -6.880 1.00 0.00 N ATOM 0 H LYS A 12 0.365 -0.528 -2.335 1.00 0.00 H new ATOM 0 HA LYS A 12 2.944 -0.996 -3.708 1.00 0.00 H new ATOM 0 HB2 LYS A 12 1.129 0.498 -4.553 1.00 0.00 H new ATOM 0 HB3 LYS A 12 1.151 1.408 -3.055 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.179 2.466 -3.555 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.781 1.115 -4.494 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.965 1.999 -6.437 1.00 0.00 H new ATOM 0 HD3 LYS A 12 1.366 2.194 -5.746 1.00 0.00 H new ATOM 0 HE2 LYS A 12 1.817 4.402 -4.976 1.00 0.00 H new ATOM 0 HE3 LYS A 12 3.547 4.132 -4.890 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 2.957 5.404 -6.889 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 3.603 3.896 -7.325 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 1.928 4.158 -7.409 1.00 0.00 H new ATOM 228 N PHE A 13 2.917 -0.133 -0.677 1.00 0.00 N ATOM 229 CA PHE A 13 3.756 0.251 0.487 1.00 0.00 C ATOM 230 C PHE A 13 4.987 -0.624 0.546 1.00 0.00 C ATOM 231 O PHE A 13 6.093 -0.165 0.753 1.00 0.00 O ATOM 232 CB PHE A 13 2.864 -0.035 1.691 1.00 0.00 C ATOM 233 CG PHE A 13 3.292 0.799 2.870 1.00 0.00 C ATOM 234 CD1 PHE A 13 4.430 0.444 3.601 1.00 0.00 C ATOM 235 CD2 PHE A 13 2.547 1.924 3.232 1.00 0.00 C ATOM 236 CE1 PHE A 13 4.826 1.219 4.699 1.00 0.00 C ATOM 237 CE2 PHE A 13 2.942 2.702 4.328 1.00 0.00 C ATOM 238 CZ PHE A 13 4.082 2.350 5.061 1.00 0.00 C ATOM 0 H PHE A 13 2.023 -0.561 -0.435 1.00 0.00 H new ATOM 0 HA PHE A 13 4.094 1.286 0.442 1.00 0.00 H new ATOM 0 HB2 PHE A 13 1.825 0.182 1.442 1.00 0.00 H new ATOM 0 HB3 PHE A 13 2.916 -1.093 1.947 1.00 0.00 H new ATOM 0 HD1 PHE A 13 5.003 -0.427 3.319 1.00 0.00 H new ATOM 0 HD2 PHE A 13 1.667 2.194 2.667 1.00 0.00 H new ATOM 0 HE1 PHE A 13 5.704 0.945 5.266 1.00 0.00 H new ATOM 0 HE2 PHE A 13 2.368 3.573 4.607 1.00 0.00 H new ATOM 0 HZ PHE A 13 4.388 2.950 5.905 1.00 0.00 H new ATOM 248 N LEU A 14 4.794 -1.888 0.379 1.00 0.00 N ATOM 249 CA LEU A 14 5.952 -2.813 0.440 1.00 0.00 C ATOM 250 C LEU A 14 6.919 -2.516 -0.692 1.00 0.00 C ATOM 251 O LEU A 14 8.099 -2.787 -0.601 1.00 0.00 O ATOM 252 CB LEU A 14 5.374 -4.225 0.329 1.00 0.00 C ATOM 253 CG LEU A 14 6.259 -5.197 1.116 1.00 0.00 C ATOM 254 CD1 LEU A 14 6.561 -4.610 2.499 1.00 0.00 C ATOM 255 CD2 LEU A 14 5.528 -6.532 1.275 1.00 0.00 C ATOM 0 H LEU A 14 3.890 -2.326 0.203 1.00 0.00 H new ATOM 0 HA LEU A 14 6.515 -2.701 1.367 1.00 0.00 H new ATOM 0 HB2 LEU A 14 4.356 -4.245 0.718 1.00 0.00 H new ATOM 0 HB3 LEU A 14 5.322 -4.528 -0.717 1.00 0.00 H new ATOM 0 HG LEU A 14 7.194 -5.355 0.579 1.00 0.00 H new ATOM 0 HD11 LEU A 14 7.191 -5.302 3.058 1.00 0.00 H new ATOM 0 HD12 LEU A 14 7.080 -3.658 2.385 1.00 0.00 H new ATOM 0 HD13 LEU A 14 5.627 -4.452 3.039 1.00 0.00 H new ATOM 0 HD21 LEU A 14 6.155 -7.226 1.835 1.00 0.00 H new ATOM 0 HD22 LEU A 14 4.593 -6.373 1.813 1.00 0.00 H new ATOM 0 HD23 LEU A 14 5.314 -6.949 0.291 1.00 0.00 H new ATOM 267 N HIS A 15 6.442 -1.929 -1.744 1.00 0.00 N ATOM 268 CA HIS A 15 7.361 -1.585 -2.857 1.00 0.00 C ATOM 269 C HIS A 15 8.195 -0.388 -2.430 1.00 0.00 C ATOM 270 O HIS A 15 9.316 -0.203 -2.860 1.00 0.00 O ATOM 271 CB HIS A 15 6.465 -1.250 -4.047 1.00 0.00 C ATOM 272 CG HIS A 15 5.597 -2.437 -4.371 1.00 0.00 C ATOM 273 ND1 HIS A 15 5.992 -3.741 -4.106 1.00 0.00 N ATOM 274 CD2 HIS A 15 4.352 -2.532 -4.943 1.00 0.00 C ATOM 275 CE1 HIS A 15 5.001 -4.555 -4.515 1.00 0.00 C ATOM 276 NE2 HIS A 15 3.978 -3.870 -5.033 1.00 0.00 N ATOM 0 H HIS A 15 5.465 -1.673 -1.884 1.00 0.00 H new ATOM 0 HA HIS A 15 8.046 -2.392 -3.119 1.00 0.00 H new ATOM 0 HB2 HIS A 15 5.844 -0.384 -3.816 1.00 0.00 H new ATOM 0 HB3 HIS A 15 7.074 -0.984 -4.911 1.00 0.00 H new ATOM 0 HD2 HIS A 15 3.754 -1.696 -5.273 1.00 0.00 H new ATOM 0 HE1 HIS A 15 5.030 -5.632 -4.434 1.00 0.00 H new ATOM 0 HE2 HIS A 15 3.109 -4.246 -5.413 1.00 0.00 H new ATOM 284 N SER A 16 7.660 0.402 -1.548 1.00 0.00 N ATOM 285 CA SER A 16 8.422 1.571 -1.037 1.00 0.00 C ATOM 286 C SER A 16 9.285 1.107 0.120 1.00 0.00 C ATOM 287 O SER A 16 10.362 1.617 0.360 1.00 0.00 O ATOM 288 CB SER A 16 7.373 2.576 -0.567 1.00 0.00 C ATOM 289 OG SER A 16 8.016 3.793 -0.209 1.00 0.00 O ATOM 0 H SER A 16 6.725 0.289 -1.157 1.00 0.00 H new ATOM 0 HA SER A 16 9.073 2.019 -1.788 1.00 0.00 H new ATOM 0 HB2 SER A 16 6.644 2.755 -1.358 1.00 0.00 H new ATOM 0 HB3 SER A 16 6.826 2.176 0.286 1.00 0.00 H new ATOM 0 HG SER A 16 7.345 4.441 0.092 1.00 0.00 H new ATOM 295 N ALA A 17 8.829 0.113 0.820 1.00 0.00 N ATOM 296 CA ALA A 17 9.630 -0.422 1.944 1.00 0.00 C ATOM 297 C ALA A 17 10.752 -1.276 1.371 1.00 0.00 C ATOM 298 O ALA A 17 11.741 -1.549 2.022 1.00 0.00 O ATOM 299 CB ALA A 17 8.664 -1.263 2.773 1.00 0.00 C ATOM 0 H ALA A 17 7.935 -0.352 0.661 1.00 0.00 H new ATOM 0 HA ALA A 17 10.083 0.356 2.558 1.00 0.00 H new ATOM 0 HB1 ALA A 17 9.193 -1.691 3.625 1.00 0.00 H new ATOM 0 HB2 ALA A 17 7.849 -0.634 3.131 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.259 -2.066 2.157 1.00 0.00 H new ATOM 305 N LYS A 18 10.616 -1.676 0.136 1.00 0.00 N ATOM 306 CA LYS A 18 11.690 -2.483 -0.495 1.00 0.00 C ATOM 307 C LYS A 18 12.864 -1.565 -0.802 1.00 0.00 C ATOM 308 O LYS A 18 14.005 -1.981 -0.853 1.00 0.00 O ATOM 309 CB LYS A 18 11.088 -3.051 -1.779 1.00 0.00 C ATOM 310 CG LYS A 18 11.932 -4.237 -2.247 1.00 0.00 C ATOM 311 CD LYS A 18 12.568 -3.909 -3.597 1.00 0.00 C ATOM 312 CE LYS A 18 12.111 -4.938 -4.632 1.00 0.00 C ATOM 313 NZ LYS A 18 10.637 -4.748 -4.732 1.00 0.00 N ATOM 0 H LYS A 18 9.811 -1.478 -0.458 1.00 0.00 H new ATOM 0 HA LYS A 18 12.049 -3.288 0.146 1.00 0.00 H new ATOM 0 HB2 LYS A 18 10.060 -3.367 -1.604 1.00 0.00 H new ATOM 0 HB3 LYS A 18 11.058 -2.283 -2.552 1.00 0.00 H new ATOM 0 HG2 LYS A 18 12.706 -4.458 -1.512 1.00 0.00 H new ATOM 0 HG3 LYS A 18 11.310 -5.128 -2.333 1.00 0.00 H new ATOM 0 HD2 LYS A 18 12.282 -2.906 -3.913 1.00 0.00 H new ATOM 0 HD3 LYS A 18 13.655 -3.919 -3.512 1.00 0.00 H new ATOM 0 HE2 LYS A 18 12.597 -4.774 -5.594 1.00 0.00 H new ATOM 0 HE3 LYS A 18 12.359 -5.952 -4.318 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 10.336 -4.879 -5.719 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 10.155 -5.445 -4.128 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 10.389 -3.788 -4.419 1.00 0.00 H new ATOM 327 N LYS A 19 12.584 -0.306 -0.982 1.00 0.00 N ATOM 328 CA LYS A 19 13.673 0.672 -1.259 1.00 0.00 C ATOM 329 C LYS A 19 14.289 1.130 0.062 1.00 0.00 C ATOM 330 O LYS A 19 15.339 1.739 0.098 1.00 0.00 O ATOM 331 CB LYS A 19 12.994 1.838 -1.979 1.00 0.00 C ATOM 332 CG LYS A 19 14.002 2.968 -2.186 1.00 0.00 C ATOM 333 CD LYS A 19 14.034 3.363 -3.664 1.00 0.00 C ATOM 334 CE LYS A 19 12.889 4.335 -3.958 1.00 0.00 C ATOM 335 NZ LYS A 19 12.313 3.864 -5.246 1.00 0.00 N ATOM 0 H LYS A 19 11.645 0.090 -0.949 1.00 0.00 H new ATOM 0 HA LYS A 19 14.476 0.250 -1.863 1.00 0.00 H new ATOM 0 HB2 LYS A 19 12.601 1.506 -2.940 1.00 0.00 H new ATOM 0 HB3 LYS A 19 12.146 2.196 -1.395 1.00 0.00 H new ATOM 0 HG2 LYS A 19 13.729 3.829 -1.575 1.00 0.00 H new ATOM 0 HG3 LYS A 19 14.993 2.649 -1.863 1.00 0.00 H new ATOM 0 HD2 LYS A 19 14.990 3.827 -3.907 1.00 0.00 H new ATOM 0 HD3 LYS A 19 13.942 2.476 -4.290 1.00 0.00 H new ATOM 0 HE2 LYS A 19 12.144 4.321 -3.163 1.00 0.00 H new ATOM 0 HE3 LYS A 19 13.251 5.360 -4.038 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 11.520 4.480 -5.518 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 13.044 3.895 -5.985 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 11.971 2.888 -5.137 1.00 0.00 H new ATOM 349 N PHE A 20 13.637 0.830 1.149 1.00 0.00 N ATOM 350 CA PHE A 20 14.167 1.232 2.483 1.00 0.00 C ATOM 351 C PHE A 20 14.320 0.003 3.386 1.00 0.00 C ATOM 352 O PHE A 20 13.548 -0.197 4.303 1.00 0.00 O ATOM 353 CB PHE A 20 13.116 2.185 3.050 1.00 0.00 C ATOM 354 CG PHE A 20 13.069 3.429 2.201 1.00 0.00 C ATOM 355 CD1 PHE A 20 14.241 4.155 1.966 1.00 0.00 C ATOM 356 CD2 PHE A 20 11.856 3.856 1.649 1.00 0.00 C ATOM 357 CE1 PHE A 20 14.202 5.313 1.181 1.00 0.00 C ATOM 358 CE2 PHE A 20 11.817 5.014 0.861 1.00 0.00 C ATOM 359 CZ PHE A 20 12.990 5.742 0.628 1.00 0.00 C ATOM 0 H PHE A 20 12.754 0.320 1.172 1.00 0.00 H new ATOM 0 HA PHE A 20 15.150 1.698 2.415 1.00 0.00 H new ATOM 0 HB2 PHE A 20 12.139 1.702 3.064 1.00 0.00 H new ATOM 0 HB3 PHE A 20 13.359 2.442 4.081 1.00 0.00 H new ATOM 0 HD1 PHE A 20 15.177 3.822 2.390 1.00 0.00 H new ATOM 0 HD2 PHE A 20 10.952 3.294 1.830 1.00 0.00 H new ATOM 0 HE1 PHE A 20 15.107 5.875 1.002 1.00 0.00 H new ATOM 0 HE2 PHE A 20 10.882 5.345 0.433 1.00 0.00 H new ATOM 0 HZ PHE A 20 12.960 6.635 0.021 1.00 0.00 H new HETATM 369 N NH2 A 21 15.293 -0.839 3.161 1.00 0.00 N TER 372 NH2 A 21