USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=5 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 Set 1.1: A 15 HIS : no HD1:sc= -0.323 X(o=-0.64,f=-1) USER MOD Set 1.2: A 18 LYS NZ :NH3+ -146:sc= -0.313 (180deg=-1.88!) USER MOD Single : A 1 LYS N :NH3+ -140:sc= -0.259 (180deg=-1.65!) 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+ -133:sc=-0.000582 (180deg=-0.224) 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 16 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ -154:sc= -0.0855 (180deg=-0.709) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -10.547 9.921 7.892 1.00 0.00 N ATOM 2 CA LYS A 1 -9.662 9.059 7.050 1.00 0.00 C ATOM 3 C LYS A 1 -8.240 9.626 7.027 1.00 0.00 C ATOM 4 O LYS A 1 -8.042 10.824 6.973 1.00 0.00 O ATOM 5 CB LYS A 1 -10.273 9.096 5.647 1.00 0.00 C ATOM 6 CG LYS A 1 -11.673 8.475 5.674 1.00 0.00 C ATOM 7 CD LYS A 1 -12.590 9.246 4.723 1.00 0.00 C ATOM 8 CE LYS A 1 -13.889 8.460 4.512 1.00 0.00 C ATOM 9 NZ LYS A 1 -13.640 7.596 3.322 1.00 0.00 N ATOM 0 H1 LYS A 1 -11.186 9.321 8.451 1.00 0.00 H new ATOM 0 H2 LYS A 1 -9.964 10.496 8.533 1.00 0.00 H new ATOM 0 H3 LYS A 1 -11.107 10.547 7.279 1.00 0.00 H new ATOM 0 HA LYS A 1 -9.597 8.042 7.436 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -10.328 10.125 5.292 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -9.637 8.551 4.949 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -11.624 7.427 5.379 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -12.075 8.502 6.687 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -12.812 10.231 5.134 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -12.090 9.404 3.768 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -14.132 7.860 5.389 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -14.731 9.131 4.341 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -14.489 7.030 3.120 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -13.419 8.193 2.500 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -12.839 6.962 3.515 1.00 0.00 H new ATOM 25 N TRP A 2 -7.249 8.777 7.069 1.00 0.00 N ATOM 26 CA TRP A 2 -5.842 9.270 7.050 1.00 0.00 C ATOM 27 C TRP A 2 -4.867 8.105 6.918 1.00 0.00 C ATOM 28 O TRP A 2 -5.190 7.059 6.389 1.00 0.00 O ATOM 29 CB TRP A 2 -5.651 9.981 8.389 1.00 0.00 C ATOM 30 CG TRP A 2 -5.152 11.371 8.147 1.00 0.00 C ATOM 31 CD1 TRP A 2 -4.410 11.759 7.084 1.00 0.00 C ATOM 32 CD2 TRP A 2 -5.346 12.560 8.965 1.00 0.00 C ATOM 33 NE1 TRP A 2 -4.137 13.111 7.198 1.00 0.00 N ATOM 34 CE2 TRP A 2 -4.694 13.650 8.341 1.00 0.00 C ATOM 35 CE3 TRP A 2 -6.021 12.794 10.175 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -4.710 14.929 8.900 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -6.041 14.080 10.741 1.00 0.00 C ATOM 38 CH2 TRP A 2 -5.387 15.145 10.105 1.00 0.00 C ATOM 0 H TRP A 2 -7.353 7.763 7.116 1.00 0.00 H new ATOM 0 HA TRP A 2 -5.653 9.932 6.205 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -6.594 10.011 8.935 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -4.942 9.431 9.008 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -4.084 11.118 6.278 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -3.591 13.644 6.521 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -6.528 11.980 10.673 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -4.204 15.745 8.406 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -6.563 14.249 11.671 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -5.406 16.131 10.545 1.00 0.00 H new ATOM 49 N LYS A 3 -3.673 8.295 7.390 1.00 0.00 N ATOM 50 CA LYS A 3 -2.631 7.224 7.301 1.00 0.00 C ATOM 51 C LYS A 3 -3.241 5.836 7.509 1.00 0.00 C ATOM 52 O LYS A 3 -2.750 4.843 7.008 1.00 0.00 O ATOM 53 CB LYS A 3 -1.651 7.541 8.430 1.00 0.00 C ATOM 54 CG LYS A 3 -0.341 8.065 7.841 1.00 0.00 C ATOM 55 CD LYS A 3 0.373 8.926 8.885 1.00 0.00 C ATOM 56 CE LYS A 3 0.138 10.404 8.574 1.00 0.00 C ATOM 57 NZ LYS A 3 1.500 10.972 8.374 1.00 0.00 N ATOM 0 H LYS A 3 -3.363 9.156 7.841 1.00 0.00 H new ATOM 0 HA LYS A 3 -2.155 7.207 6.321 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -2.082 8.284 9.101 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -1.462 6.646 9.023 1.00 0.00 H new ATOM 0 HG2 LYS A 3 0.296 7.232 7.542 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -0.541 8.651 6.944 1.00 0.00 H new ATOM 0 HD2 LYS A 3 0.002 8.690 9.882 1.00 0.00 H new ATOM 0 HD3 LYS A 3 1.441 8.708 8.883 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -0.477 10.528 7.683 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -0.382 10.902 9.392 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 1.425 11.986 8.156 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 2.060 10.845 9.241 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 1.968 10.482 7.585 1.00 0.00 H new ATOM 71 N LEU A 4 -4.295 5.766 8.256 1.00 0.00 N ATOM 72 CA LEU A 4 -4.944 4.451 8.533 1.00 0.00 C ATOM 73 C LEU A 4 -4.972 3.553 7.294 1.00 0.00 C ATOM 74 O LEU A 4 -4.463 2.450 7.304 1.00 0.00 O ATOM 75 CB LEU A 4 -6.366 4.800 8.976 1.00 0.00 C ATOM 76 CG LEU A 4 -7.134 3.512 9.275 1.00 0.00 C ATOM 77 CD1 LEU A 4 -6.496 2.803 10.471 1.00 0.00 C ATOM 78 CD2 LEU A 4 -8.588 3.854 9.605 1.00 0.00 C ATOM 0 H LEU A 4 -4.746 6.569 8.695 1.00 0.00 H new ATOM 0 HA LEU A 4 -4.394 3.891 9.289 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -6.338 5.434 9.862 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -6.874 5.366 8.195 1.00 0.00 H new ATOM 0 HG LEU A 4 -7.100 2.858 8.404 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -7.043 1.885 10.684 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -5.459 2.562 10.240 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -6.531 3.457 11.342 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -9.138 2.937 9.819 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -8.619 4.507 10.477 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -9.044 4.361 8.755 1.00 0.00 H new ATOM 90 N PHE A 5 -5.586 4.003 6.246 1.00 0.00 N ATOM 91 CA PHE A 5 -5.681 3.160 5.010 1.00 0.00 C ATOM 92 C PHE A 5 -4.398 3.206 4.186 1.00 0.00 C ATOM 93 O PHE A 5 -4.133 2.332 3.385 1.00 0.00 O ATOM 94 CB PHE A 5 -6.840 3.750 4.214 1.00 0.00 C ATOM 95 CG PHE A 5 -7.991 2.776 4.231 1.00 0.00 C ATOM 96 CD1 PHE A 5 -8.341 2.137 5.426 1.00 0.00 C ATOM 97 CD2 PHE A 5 -8.702 2.503 3.057 1.00 0.00 C ATOM 98 CE1 PHE A 5 -9.402 1.226 5.449 1.00 0.00 C ATOM 99 CE2 PHE A 5 -9.764 1.593 3.079 1.00 0.00 C ATOM 100 CZ PHE A 5 -10.114 0.953 4.275 1.00 0.00 C ATOM 0 H PHE A 5 -6.031 4.919 6.181 1.00 0.00 H new ATOM 0 HA PHE A 5 -5.835 2.111 5.264 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -7.147 4.703 4.645 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -6.530 3.949 3.188 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -7.791 2.348 6.331 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -8.431 2.995 2.134 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -9.672 0.734 6.372 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -10.314 1.384 2.174 1.00 0.00 H new ATOM 0 HZ PHE A 5 -10.933 0.249 4.291 1.00 0.00 H new ATOM 110 N LYS A 6 -3.607 4.212 4.368 1.00 0.00 N ATOM 111 CA LYS A 6 -2.339 4.313 3.583 1.00 0.00 C ATOM 112 C LYS A 6 -1.362 3.203 3.985 1.00 0.00 C ATOM 113 O LYS A 6 -0.305 3.056 3.405 1.00 0.00 O ATOM 114 CB LYS A 6 -1.766 5.689 3.920 1.00 0.00 C ATOM 115 CG LYS A 6 -1.776 6.565 2.665 1.00 0.00 C ATOM 116 CD LYS A 6 -0.435 7.288 2.535 1.00 0.00 C ATOM 117 CE LYS A 6 -0.564 8.433 1.525 1.00 0.00 C ATOM 118 NZ LYS A 6 -1.212 9.547 2.274 1.00 0.00 N ATOM 0 H LYS A 6 -3.775 4.975 5.024 1.00 0.00 H new ATOM 0 HA LYS A 6 -2.513 4.198 2.513 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.355 6.157 4.708 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -0.749 5.589 4.299 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -1.957 5.952 1.782 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -2.588 7.290 2.722 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -0.125 7.678 3.505 1.00 0.00 H new ATOM 0 HD3 LYS A 6 0.336 6.589 2.211 1.00 0.00 H new ATOM 0 HE2 LYS A 6 0.412 8.732 1.142 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -1.165 8.134 0.666 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -1.987 9.943 1.705 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -1.591 9.187 3.173 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -0.510 10.290 2.468 1.00 0.00 H new ATOM 132 N LYS A 7 -1.705 2.421 4.970 1.00 0.00 N ATOM 133 CA LYS A 7 -0.796 1.321 5.403 1.00 0.00 C ATOM 134 C LYS A 7 -1.510 -0.028 5.296 1.00 0.00 C ATOM 135 O LYS A 7 -1.028 -1.037 5.776 1.00 0.00 O ATOM 136 CB LYS A 7 -0.463 1.635 6.860 1.00 0.00 C ATOM 137 CG LYS A 7 -0.087 3.111 6.989 1.00 0.00 C ATOM 138 CD LYS A 7 0.584 3.344 8.343 1.00 0.00 C ATOM 139 CE LYS A 7 1.799 4.259 8.162 1.00 0.00 C ATOM 140 NZ LYS A 7 2.922 3.352 7.782 1.00 0.00 N ATOM 0 H LYS A 7 -2.576 2.495 5.495 1.00 0.00 H new ATOM 0 HA LYS A 7 0.099 1.257 4.784 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -1.319 1.409 7.497 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.361 1.008 7.199 1.00 0.00 H new ATOM 0 HG2 LYS A 7 0.587 3.399 6.182 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -0.977 3.734 6.899 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -0.124 3.795 9.038 1.00 0.00 H new ATOM 0 HD3 LYS A 7 0.893 2.393 8.776 1.00 0.00 H new ATOM 0 HE2 LYS A 7 1.617 5.006 7.389 1.00 0.00 H new ATOM 0 HE3 LYS A 7 2.024 4.800 9.081 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 3.788 3.911 7.642 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 3.078 2.656 8.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 2.684 2.856 6.900 1.00 0.00 H new ATOM 154 N ILE A 8 -2.656 -0.053 4.676 1.00 0.00 N ATOM 155 CA ILE A 8 -3.403 -1.336 4.542 1.00 0.00 C ATOM 156 C ILE A 8 -2.693 -2.274 3.560 1.00 0.00 C ATOM 157 O ILE A 8 -2.857 -3.478 3.614 1.00 0.00 O ATOM 158 CB ILE A 8 -4.777 -0.931 4.008 1.00 0.00 C ATOM 159 CG1 ILE A 8 -5.595 -0.305 5.142 1.00 0.00 C ATOM 160 CG2 ILE A 8 -5.508 -2.164 3.473 1.00 0.00 C ATOM 161 CD1 ILE A 8 -6.022 -1.393 6.131 1.00 0.00 C ATOM 0 H ILE A 8 -3.108 0.759 4.256 1.00 0.00 H new ATOM 0 HA ILE A 8 -3.472 -1.875 5.487 1.00 0.00 H new ATOM 0 HB ILE A 8 -4.654 -0.209 3.201 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -5.003 0.454 5.654 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -6.474 0.196 4.736 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -6.487 -1.871 3.093 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -4.926 -2.611 2.667 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -5.633 -2.890 4.276 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -6.604 -0.945 6.936 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -6.630 -2.136 5.615 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -5.137 -1.874 6.547 1.00 0.00 H new ATOM 173 N GLY A 9 -1.905 -1.740 2.663 1.00 0.00 N ATOM 174 CA GLY A 9 -1.194 -2.619 1.689 1.00 0.00 C ATOM 175 C GLY A 9 -0.073 -1.843 0.985 1.00 0.00 C ATOM 176 O GLY A 9 1.034 -2.326 0.851 1.00 0.00 O ATOM 0 H GLY A 9 -1.724 -0.741 2.563 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.777 -3.483 2.207 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.900 -3.000 0.951 1.00 0.00 H new ATOM 180 N ILE A 10 -0.349 -0.649 0.526 1.00 0.00 N ATOM 181 CA ILE A 10 0.706 0.146 -0.179 1.00 0.00 C ATOM 182 C ILE A 10 1.727 0.677 0.819 1.00 0.00 C ATOM 183 O ILE A 10 2.917 0.697 0.572 1.00 0.00 O ATOM 184 CB ILE A 10 -0.053 1.280 -0.864 1.00 0.00 C ATOM 185 CG1 ILE A 10 0.685 1.693 -2.138 1.00 0.00 C ATOM 186 CG2 ILE A 10 -0.188 2.492 0.064 1.00 0.00 C ATOM 187 CD1 ILE A 10 -0.313 1.788 -3.294 1.00 0.00 C ATOM 0 H ILE A 10 -1.256 -0.190 0.608 1.00 0.00 H new ATOM 0 HA ILE A 10 1.270 -0.449 -0.898 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.053 0.923 -1.112 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.180 2.653 -1.990 1.00 0.00 H new ATOM 0 HG13 ILE A 10 1.463 0.966 -2.373 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.733 3.284 -0.449 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.731 2.203 0.964 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.803 2.852 0.339 1.00 0.00 H new ATOM 0 HD11 ILE A 10 0.211 2.082 -4.204 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -0.787 0.818 -3.446 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -1.074 2.531 -3.057 1.00 0.00 H new ATOM 199 N GLY A 11 1.263 1.099 1.944 1.00 0.00 N ATOM 200 CA GLY A 11 2.194 1.627 2.984 1.00 0.00 C ATOM 201 C GLY A 11 3.390 0.691 3.108 1.00 0.00 C ATOM 202 O GLY A 11 4.526 1.077 2.924 1.00 0.00 O ATOM 0 H GLY A 11 0.276 1.106 2.201 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.528 2.629 2.715 1.00 0.00 H new ATOM 0 HA3 GLY A 11 1.680 1.708 3.942 1.00 0.00 H new ATOM 206 N LYS A 12 3.132 -0.542 3.408 1.00 0.00 N ATOM 207 CA LYS A 12 4.238 -1.537 3.536 1.00 0.00 C ATOM 208 C LYS A 12 4.811 -1.852 2.151 1.00 0.00 C ATOM 209 O LYS A 12 5.864 -2.442 2.013 1.00 0.00 O ATOM 210 CB LYS A 12 3.579 -2.776 4.136 1.00 0.00 C ATOM 211 CG LYS A 12 2.604 -3.368 3.116 1.00 0.00 C ATOM 212 CD LYS A 12 1.951 -4.621 3.698 1.00 0.00 C ATOM 213 CE LYS A 12 1.353 -5.455 2.563 1.00 0.00 C ATOM 214 NZ LYS A 12 1.029 -6.767 3.183 1.00 0.00 N ATOM 0 H LYS A 12 2.197 -0.914 3.573 1.00 0.00 H new ATOM 0 HA LYS A 12 5.061 -1.175 4.152 1.00 0.00 H new ATOM 0 HB2 LYS A 12 4.337 -3.513 4.403 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.051 -2.514 5.053 1.00 0.00 H new ATOM 0 HG2 LYS A 12 1.840 -2.634 2.859 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.131 -3.615 2.195 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.688 -5.208 4.246 1.00 0.00 H new ATOM 0 HD3 LYS A 12 1.173 -4.343 4.409 1.00 0.00 H new ATOM 0 HE2 LYS A 12 0.462 -4.981 2.152 1.00 0.00 H new ATOM 0 HE3 LYS A 12 2.061 -5.570 1.742 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 0.614 -7.396 2.467 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 1.898 -7.197 3.560 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 0.349 -6.627 3.957 1.00 0.00 H new ATOM 228 N PHE A 13 4.108 -1.458 1.134 1.00 0.00 N ATOM 229 CA PHE A 13 4.562 -1.707 -0.265 1.00 0.00 C ATOM 230 C PHE A 13 5.731 -0.795 -0.599 1.00 0.00 C ATOM 231 O PHE A 13 6.700 -1.188 -1.219 1.00 0.00 O ATOM 232 CB PHE A 13 3.340 -1.335 -1.101 1.00 0.00 C ATOM 233 CG PHE A 13 3.388 -1.999 -2.454 1.00 0.00 C ATOM 234 CD1 PHE A 13 2.885 -3.295 -2.616 1.00 0.00 C ATOM 235 CD2 PHE A 13 3.930 -1.314 -3.546 1.00 0.00 C ATOM 236 CE1 PHE A 13 2.928 -3.909 -3.875 1.00 0.00 C ATOM 237 CE2 PHE A 13 3.975 -1.927 -4.805 1.00 0.00 C ATOM 238 CZ PHE A 13 3.475 -3.226 -4.970 1.00 0.00 C ATOM 0 H PHE A 13 3.219 -0.963 1.210 1.00 0.00 H new ATOM 0 HA PHE A 13 4.901 -2.728 -0.437 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.432 -1.634 -0.577 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.295 -0.253 -1.224 1.00 0.00 H new ATOM 0 HD1 PHE A 13 2.464 -3.821 -1.772 1.00 0.00 H new ATOM 0 HD2 PHE A 13 4.314 -0.313 -3.419 1.00 0.00 H new ATOM 0 HE1 PHE A 13 2.540 -4.909 -4.002 1.00 0.00 H new ATOM 0 HE2 PHE A 13 4.395 -1.399 -5.648 1.00 0.00 H new ATOM 0 HZ PHE A 13 3.511 -3.700 -5.940 1.00 0.00 H new ATOM 248 N LEU A 14 5.629 0.425 -0.190 1.00 0.00 N ATOM 249 CA LEU A 14 6.712 1.410 -0.469 1.00 0.00 C ATOM 250 C LEU A 14 7.975 1.062 0.314 1.00 0.00 C ATOM 251 O LEU A 14 9.048 1.554 0.030 1.00 0.00 O ATOM 252 CB LEU A 14 6.161 2.760 -0.017 1.00 0.00 C ATOM 253 CG LEU A 14 6.679 3.852 -0.953 1.00 0.00 C ATOM 254 CD1 LEU A 14 6.164 3.589 -2.368 1.00 0.00 C ATOM 255 CD2 LEU A 14 6.183 5.218 -0.474 1.00 0.00 C ATOM 0 H LEU A 14 4.835 0.795 0.333 1.00 0.00 H new ATOM 0 HA LEU A 14 6.987 1.415 -1.524 1.00 0.00 H new ATOM 0 HB2 LEU A 14 5.071 2.743 -0.026 1.00 0.00 H new ATOM 0 HB3 LEU A 14 6.468 2.967 1.008 1.00 0.00 H new ATOM 0 HG LEU A 14 7.769 3.845 -0.953 1.00 0.00 H new ATOM 0 HD11 LEU A 14 6.531 4.366 -3.039 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.519 2.617 -2.710 1.00 0.00 H new ATOM 0 HD13 LEU A 14 5.074 3.597 -2.366 1.00 0.00 H new ATOM 0 HD21 LEU A 14 6.554 5.995 -1.143 1.00 0.00 H new ATOM 0 HD22 LEU A 14 5.093 5.230 -0.473 1.00 0.00 H new ATOM 0 HD23 LEU A 14 6.548 5.404 0.536 1.00 0.00 H new ATOM 267 N HIS A 15 7.861 0.214 1.292 1.00 0.00 N ATOM 268 CA HIS A 15 9.069 -0.163 2.080 1.00 0.00 C ATOM 269 C HIS A 15 10.162 -0.630 1.128 1.00 0.00 C ATOM 270 O HIS A 15 11.337 -0.596 1.436 1.00 0.00 O ATOM 271 CB HIS A 15 8.621 -1.298 3.000 1.00 0.00 C ATOM 272 CG HIS A 15 8.611 -0.811 4.423 1.00 0.00 C ATOM 273 ND1 HIS A 15 9.625 -0.020 4.939 1.00 0.00 N ATOM 274 CD2 HIS A 15 7.717 -0.993 5.449 1.00 0.00 C ATOM 275 CE1 HIS A 15 9.320 0.242 6.222 1.00 0.00 C ATOM 276 NE2 HIS A 15 8.168 -0.327 6.585 1.00 0.00 N ATOM 0 H HIS A 15 6.991 -0.234 1.581 1.00 0.00 H new ATOM 0 HA HIS A 15 9.472 0.669 2.657 1.00 0.00 H new ATOM 0 HB2 HIS A 15 7.627 -1.642 2.714 1.00 0.00 H new ATOM 0 HB3 HIS A 15 9.294 -2.150 2.900 1.00 0.00 H new ATOM 0 HD2 HIS A 15 6.803 -1.565 5.385 1.00 0.00 H new ATOM 0 HE1 HIS A 15 9.933 0.841 6.880 1.00 0.00 H new ATOM 0 HE2 HIS A 15 7.716 -0.283 7.498 1.00 0.00 H new ATOM 284 N SER A 16 9.772 -1.047 -0.039 1.00 0.00 N ATOM 285 CA SER A 16 10.769 -1.501 -1.048 1.00 0.00 C ATOM 286 C SER A 16 11.394 -0.282 -1.711 1.00 0.00 C ATOM 287 O SER A 16 12.525 -0.301 -2.154 1.00 0.00 O ATOM 288 CB SER A 16 9.968 -2.310 -2.065 1.00 0.00 C ATOM 289 OG SER A 16 10.811 -2.666 -3.152 1.00 0.00 O ATOM 0 H SER A 16 8.799 -1.094 -0.342 1.00 0.00 H new ATOM 0 HA SER A 16 11.574 -2.093 -0.612 1.00 0.00 H new ATOM 0 HB2 SER A 16 9.563 -3.206 -1.596 1.00 0.00 H new ATOM 0 HB3 SER A 16 9.120 -1.727 -2.424 1.00 0.00 H new ATOM 0 HG SER A 16 10.299 -3.187 -3.806 1.00 0.00 H new ATOM 295 N ALA A 17 10.655 0.780 -1.767 1.00 0.00 N ATOM 296 CA ALA A 17 11.175 2.027 -2.387 1.00 0.00 C ATOM 297 C ALA A 17 12.207 2.674 -1.462 1.00 0.00 C ATOM 298 O ALA A 17 12.891 3.606 -1.832 1.00 0.00 O ATOM 299 CB ALA A 17 9.951 2.928 -2.552 1.00 0.00 C ATOM 0 H ALA A 17 9.703 0.842 -1.407 1.00 0.00 H new ATOM 0 HA ALA A 17 11.671 1.846 -3.340 1.00 0.00 H new ATOM 0 HB1 ALA A 17 10.253 3.872 -3.005 1.00 0.00 H new ATOM 0 HB2 ALA A 17 9.220 2.435 -3.193 1.00 0.00 H new ATOM 0 HB3 ALA A 17 9.506 3.120 -1.576 1.00 0.00 H new ATOM 305 N LYS A 18 12.331 2.172 -0.265 1.00 0.00 N ATOM 306 CA LYS A 18 13.330 2.745 0.683 1.00 0.00 C ATOM 307 C LYS A 18 14.734 2.391 0.213 1.00 0.00 C ATOM 308 O LYS A 18 15.696 3.084 0.480 1.00 0.00 O ATOM 309 CB LYS A 18 13.035 2.085 2.029 1.00 0.00 C ATOM 310 CG LYS A 18 12.820 3.167 3.089 1.00 0.00 C ATOM 311 CD LYS A 18 13.796 2.955 4.247 1.00 0.00 C ATOM 312 CE LYS A 18 13.272 1.843 5.156 1.00 0.00 C ATOM 313 NZ LYS A 18 11.990 2.367 5.703 1.00 0.00 N ATOM 0 H LYS A 18 11.785 1.391 0.099 1.00 0.00 H new ATOM 0 HA LYS A 18 13.268 3.831 0.749 1.00 0.00 H new ATOM 0 HB2 LYS A 18 12.149 1.455 1.951 1.00 0.00 H new ATOM 0 HB3 LYS A 18 13.862 1.437 2.318 1.00 0.00 H new ATOM 0 HG2 LYS A 18 12.969 4.154 2.651 1.00 0.00 H new ATOM 0 HG3 LYS A 18 11.794 3.133 3.455 1.00 0.00 H new ATOM 0 HD2 LYS A 18 14.781 2.692 3.863 1.00 0.00 H new ATOM 0 HD3 LYS A 18 13.911 3.879 4.814 1.00 0.00 H new ATOM 0 HE2 LYS A 18 13.116 0.919 4.600 1.00 0.00 H new ATOM 0 HE3 LYS A 18 13.980 1.619 5.954 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 11.860 2.020 6.675 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 12.013 3.407 5.707 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 11.200 2.041 5.110 1.00 0.00 H new ATOM 327 N LYS A 19 14.843 1.313 -0.496 1.00 0.00 N ATOM 328 CA LYS A 19 16.168 0.879 -1.014 1.00 0.00 C ATOM 329 C LYS A 19 16.543 1.721 -2.237 1.00 0.00 C ATOM 330 O LYS A 19 17.649 1.664 -2.733 1.00 0.00 O ATOM 331 CB LYS A 19 15.969 -0.593 -1.386 1.00 0.00 C ATOM 332 CG LYS A 19 17.005 -1.016 -2.425 1.00 0.00 C ATOM 333 CD LYS A 19 18.410 -0.904 -1.825 1.00 0.00 C ATOM 334 CE LYS A 19 18.542 -1.865 -0.639 1.00 0.00 C ATOM 335 NZ LYS A 19 18.624 -0.987 0.561 1.00 0.00 N ATOM 0 H LYS A 19 14.064 0.703 -0.744 1.00 0.00 H new ATOM 0 HA LYS A 19 16.975 1.004 -0.293 1.00 0.00 H new ATOM 0 HB2 LYS A 19 16.059 -1.216 -0.496 1.00 0.00 H new ATOM 0 HB3 LYS A 19 14.964 -0.744 -1.781 1.00 0.00 H new ATOM 0 HG2 LYS A 19 16.816 -2.041 -2.745 1.00 0.00 H new ATOM 0 HG3 LYS A 19 16.925 -0.385 -3.310 1.00 0.00 H new ATOM 0 HD2 LYS A 19 19.159 -1.139 -2.581 1.00 0.00 H new ATOM 0 HD3 LYS A 19 18.596 0.119 -1.499 1.00 0.00 H new ATOM 0 HE2 LYS A 19 17.686 -2.537 -0.579 1.00 0.00 H new ATOM 0 HE3 LYS A 19 19.431 -2.489 -0.733 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 19.137 -1.482 1.319 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 19.128 -0.111 0.316 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 17.664 -0.754 0.887 1.00 0.00 H new ATOM 349 N PHE A 20 15.622 2.507 -2.716 1.00 0.00 N ATOM 350 CA PHE A 20 15.904 3.365 -3.898 1.00 0.00 C ATOM 351 C PHE A 20 15.696 4.839 -3.534 1.00 0.00 C ATOM 352 O PHE A 20 15.558 5.683 -4.398 1.00 0.00 O ATOM 353 CB PHE A 20 14.896 2.912 -4.955 1.00 0.00 C ATOM 354 CG PHE A 20 15.090 1.437 -5.220 1.00 0.00 C ATOM 355 CD1 PHE A 20 16.383 0.921 -5.377 1.00 0.00 C ATOM 356 CD2 PHE A 20 13.982 0.586 -5.309 1.00 0.00 C ATOM 357 CE1 PHE A 20 16.567 -0.444 -5.622 1.00 0.00 C ATOM 358 CE2 PHE A 20 14.166 -0.781 -5.553 1.00 0.00 C ATOM 359 CZ PHE A 20 15.459 -1.295 -5.711 1.00 0.00 C ATOM 0 H PHE A 20 14.679 2.592 -2.337 1.00 0.00 H new ATOM 0 HA PHE A 20 16.930 3.272 -4.253 1.00 0.00 H new ATOM 0 HB2 PHE A 20 13.879 3.102 -4.611 1.00 0.00 H new ATOM 0 HB3 PHE A 20 15.033 3.481 -5.875 1.00 0.00 H new ATOM 0 HD1 PHE A 20 17.238 1.577 -5.309 1.00 0.00 H new ATOM 0 HD2 PHE A 20 12.985 0.984 -5.189 1.00 0.00 H new ATOM 0 HE1 PHE A 20 17.564 -0.841 -5.742 1.00 0.00 H new ATOM 0 HE2 PHE A 20 13.311 -1.438 -5.619 1.00 0.00 H new ATOM 0 HZ PHE A 20 15.601 -2.348 -5.902 1.00 0.00 H new HETATM 369 N NH2 A 21 15.679 5.187 -2.275 1.00 0.00 N TER 372 NH2 A 21