USER MOD reduce.3.24.130724 H: found=0, std=0, add=347, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 349 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+ 161:sc= -0.594! (180deg=-1.7!) USER MOD Single : A 1 LYS NZ :NH3+ 163:sc= 0 (180deg=-0.23) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 150:sc= -0.428 (180deg=-1.63!) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ -142:sc= 0.711 (180deg=-0.366!) USER MOD Single : A 16 LYS NZ :NH3+ -113:sc= 1.12 (180deg=-0.1) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 145:sc= -0.415 (180deg=-1.86!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -5.642 19.211 -4.181 1.00 0.00 N ATOM 2 CA LYS A 1 -6.328 18.115 -4.921 1.00 0.00 C ATOM 3 C LYS A 1 -6.615 16.959 -3.964 1.00 0.00 C ATOM 4 O LYS A 1 -5.787 16.096 -3.745 1.00 0.00 O ATOM 5 CB LYS A 1 -5.432 17.627 -6.063 1.00 0.00 C ATOM 6 CG LYS A 1 -3.973 17.614 -5.600 1.00 0.00 C ATOM 7 CD LYS A 1 -3.052 17.497 -6.817 1.00 0.00 C ATOM 8 CE LYS A 1 -1.714 18.172 -6.511 1.00 0.00 C ATOM 9 NZ LYS A 1 -1.107 17.545 -5.302 1.00 0.00 N ATOM 0 H1 LYS A 1 -5.165 19.841 -4.857 1.00 0.00 H new ATOM 0 H2 LYS A 1 -6.343 19.754 -3.637 1.00 0.00 H new ATOM 0 H3 LYS A 1 -4.939 18.804 -3.531 1.00 0.00 H new ATOM 0 HA LYS A 1 -7.266 18.486 -5.334 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -5.734 16.627 -6.374 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -5.543 18.278 -6.930 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -3.748 18.526 -5.047 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -3.803 16.779 -4.921 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -2.893 16.448 -7.067 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -3.517 17.965 -7.685 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -1.041 18.072 -7.363 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -1.862 19.239 -6.345 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -0.096 17.786 -5.256 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -1.586 17.899 -4.450 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -1.214 16.512 -5.356 1.00 0.00 H new ATOM 25 N TRP A 2 -7.786 16.938 -3.393 1.00 0.00 N ATOM 26 CA TRP A 2 -8.141 15.843 -2.448 1.00 0.00 C ATOM 27 C TRP A 2 -8.288 14.527 -3.215 1.00 0.00 C ATOM 28 O TRP A 2 -8.472 13.476 -2.633 1.00 0.00 O ATOM 29 CB TRP A 2 -9.464 16.182 -1.762 1.00 0.00 C ATOM 30 CG TRP A 2 -9.752 15.167 -0.703 1.00 0.00 C ATOM 31 CD1 TRP A 2 -9.025 14.995 0.425 1.00 0.00 C ATOM 32 CD2 TRP A 2 -10.827 14.185 -0.651 1.00 0.00 C ATOM 33 NE1 TRP A 2 -9.585 13.968 1.165 1.00 0.00 N ATOM 34 CE2 TRP A 2 -10.698 13.438 0.543 1.00 0.00 C ATOM 35 CE3 TRP A 2 -11.892 13.873 -1.516 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -11.593 12.418 0.869 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -12.795 12.847 -1.192 1.00 0.00 C ATOM 38 CH2 TRP A 2 -12.645 12.121 -0.001 1.00 0.00 C ATOM 0 H TRP A 2 -8.516 17.635 -3.541 1.00 0.00 H new ATOM 0 HA TRP A 2 -7.354 15.737 -1.701 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -9.413 17.178 -1.322 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -10.271 16.198 -2.494 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -8.151 15.566 0.703 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -9.220 13.643 2.060 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -12.016 14.426 -2.435 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -11.473 11.862 1.787 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -13.609 12.616 -1.863 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -13.342 11.333 0.243 1.00 0.00 H new ATOM 49 N LYS A 3 -8.209 14.574 -4.517 1.00 0.00 N ATOM 50 CA LYS A 3 -8.346 13.321 -5.312 1.00 0.00 C ATOM 51 C LYS A 3 -7.173 12.394 -5.004 1.00 0.00 C ATOM 52 O LYS A 3 -7.264 11.192 -5.149 1.00 0.00 O ATOM 53 CB LYS A 3 -8.353 13.658 -6.805 1.00 0.00 C ATOM 54 CG LYS A 3 -9.058 14.997 -7.024 1.00 0.00 C ATOM 55 CD LYS A 3 -9.964 14.903 -8.253 1.00 0.00 C ATOM 56 CE LYS A 3 -9.590 16.004 -9.248 1.00 0.00 C ATOM 57 NZ LYS A 3 -9.665 15.467 -10.635 1.00 0.00 N ATOM 0 H LYS A 3 -8.056 15.422 -5.063 1.00 0.00 H new ATOM 0 HA LYS A 3 -9.281 12.825 -5.050 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -7.331 13.707 -7.182 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -8.861 12.872 -7.363 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -9.647 15.258 -6.145 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -8.322 15.789 -7.162 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -9.859 13.924 -8.721 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -11.008 15.005 -7.957 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -10.265 16.853 -9.138 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -8.584 16.369 -9.042 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -9.411 16.215 -11.311 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -9.004 14.671 -10.735 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -10.633 15.140 -10.829 1.00 0.00 H new ATOM 71 N VAL A 4 -6.074 12.944 -4.576 1.00 0.00 N ATOM 72 CA VAL A 4 -4.892 12.095 -4.254 1.00 0.00 C ATOM 73 C VAL A 4 -5.217 11.213 -3.050 1.00 0.00 C ATOM 74 O VAL A 4 -4.730 10.107 -2.923 1.00 0.00 O ATOM 75 CB VAL A 4 -3.691 12.986 -3.929 1.00 0.00 C ATOM 76 CG1 VAL A 4 -2.459 12.114 -3.683 1.00 0.00 C ATOM 77 CG2 VAL A 4 -3.422 13.925 -5.107 1.00 0.00 C ATOM 0 H VAL A 4 -5.941 13.945 -4.434 1.00 0.00 H new ATOM 0 HA VAL A 4 -4.650 11.467 -5.112 1.00 0.00 H new ATOM 0 HB VAL A 4 -3.905 13.572 -3.035 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -1.604 12.749 -3.452 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -2.650 11.443 -2.846 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -2.244 11.528 -4.576 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -2.567 14.561 -4.878 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -3.208 13.337 -6.000 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -4.299 14.547 -5.284 1.00 0.00 H new ATOM 87 N PHE A 5 -6.038 11.699 -2.166 1.00 0.00 N ATOM 88 CA PHE A 5 -6.405 10.900 -0.963 1.00 0.00 C ATOM 89 C PHE A 5 -7.061 9.594 -1.398 1.00 0.00 C ATOM 90 O PHE A 5 -6.985 8.592 -0.715 1.00 0.00 O ATOM 91 CB PHE A 5 -7.379 11.699 -0.096 1.00 0.00 C ATOM 92 CG PHE A 5 -6.607 12.474 0.945 1.00 0.00 C ATOM 93 CD1 PHE A 5 -6.274 11.870 2.163 1.00 0.00 C ATOM 94 CD2 PHE A 5 -6.225 13.796 0.691 1.00 0.00 C ATOM 95 CE1 PHE A 5 -5.557 12.589 3.128 1.00 0.00 C ATOM 96 CE2 PHE A 5 -5.508 14.516 1.655 1.00 0.00 C ATOM 97 CZ PHE A 5 -5.175 13.912 2.873 1.00 0.00 C ATOM 0 H PHE A 5 -6.474 12.619 -2.223 1.00 0.00 H new ATOM 0 HA PHE A 5 -5.506 10.679 -0.387 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -7.959 12.382 -0.717 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -8.088 11.027 0.387 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -6.570 10.850 2.359 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -6.483 14.261 -0.249 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -5.299 12.124 4.068 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -5.212 15.536 1.459 1.00 0.00 H new ATOM 0 HZ PHE A 5 -4.623 14.467 3.617 1.00 0.00 H new ATOM 107 N LYS A 6 -7.702 9.593 -2.529 1.00 0.00 N ATOM 108 CA LYS A 6 -8.358 8.343 -2.998 1.00 0.00 C ATOM 109 C LYS A 6 -7.293 7.284 -3.251 1.00 0.00 C ATOM 110 O LYS A 6 -7.509 6.107 -3.040 1.00 0.00 O ATOM 111 CB LYS A 6 -9.150 8.614 -4.282 1.00 0.00 C ATOM 112 CG LYS A 6 -8.187 8.788 -5.459 1.00 0.00 C ATOM 113 CD LYS A 6 -8.039 7.458 -6.201 1.00 0.00 C ATOM 114 CE LYS A 6 -9.276 7.214 -7.067 1.00 0.00 C ATOM 115 NZ LYS A 6 -9.535 8.413 -7.912 1.00 0.00 N ATOM 0 H LYS A 6 -7.801 10.398 -3.147 1.00 0.00 H new ATOM 0 HA LYS A 6 -9.049 7.986 -2.235 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -9.834 7.789 -4.479 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -9.758 9.511 -4.162 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -8.561 9.555 -6.137 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -7.215 9.126 -5.100 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -7.144 7.475 -6.823 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -7.916 6.643 -5.487 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -9.125 6.338 -7.697 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -10.140 7.007 -6.436 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -9.987 8.120 -8.801 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -10.163 9.067 -7.403 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -8.635 8.890 -8.122 1.00 0.00 H new ATOM 129 N LYS A 7 -6.135 7.690 -3.677 1.00 0.00 N ATOM 130 CA LYS A 7 -5.053 6.701 -3.911 1.00 0.00 C ATOM 131 C LYS A 7 -4.593 6.177 -2.561 1.00 0.00 C ATOM 132 O LYS A 7 -4.226 5.030 -2.410 1.00 0.00 O ATOM 133 CB LYS A 7 -3.885 7.361 -4.647 1.00 0.00 C ATOM 134 CG LYS A 7 -2.959 6.280 -5.209 1.00 0.00 C ATOM 135 CD LYS A 7 -1.994 6.908 -6.217 1.00 0.00 C ATOM 136 CE LYS A 7 -2.000 6.089 -7.510 1.00 0.00 C ATOM 137 NZ LYS A 7 -0.607 5.682 -7.846 1.00 0.00 N ATOM 0 H LYS A 7 -5.891 8.661 -3.873 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.421 5.880 -4.527 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -4.259 7.990 -5.455 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -3.333 8.010 -3.967 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -2.401 5.808 -4.400 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.546 5.498 -5.690 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.288 7.937 -6.425 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -0.987 6.942 -5.800 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -2.629 5.207 -7.392 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -2.425 6.677 -8.324 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -0.610 5.125 -8.725 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -0.019 6.530 -7.976 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -0.218 5.106 -7.073 1.00 0.00 H new ATOM 151 N ILE A 8 -4.644 7.015 -1.571 1.00 0.00 N ATOM 152 CA ILE A 8 -4.247 6.585 -0.208 1.00 0.00 C ATOM 153 C ILE A 8 -5.368 5.715 0.340 1.00 0.00 C ATOM 154 O ILE A 8 -5.152 4.777 1.080 1.00 0.00 O ATOM 155 CB ILE A 8 -4.057 7.813 0.685 1.00 0.00 C ATOM 156 CG1 ILE A 8 -2.741 8.506 0.323 1.00 0.00 C ATOM 157 CG2 ILE A 8 -4.023 7.381 2.153 1.00 0.00 C ATOM 158 CD1 ILE A 8 -1.563 7.674 0.836 1.00 0.00 C ATOM 0 H ILE A 8 -4.946 7.986 -1.648 1.00 0.00 H new ATOM 0 HA ILE A 8 -3.309 6.030 -0.235 1.00 0.00 H new ATOM 0 HB ILE A 8 -4.886 8.504 0.533 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -2.669 8.629 -0.758 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -2.712 9.504 0.760 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -3.888 8.257 2.787 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -4.961 6.889 2.409 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -3.196 6.689 2.309 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -0.627 8.170 0.577 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -1.633 7.574 1.919 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -1.589 6.685 0.378 1.00 0.00 H new ATOM 170 N GLU A 9 -6.571 6.033 -0.036 1.00 0.00 N ATOM 171 CA GLU A 9 -7.741 5.244 0.437 1.00 0.00 C ATOM 172 C GLU A 9 -7.676 3.840 -0.156 1.00 0.00 C ATOM 173 O GLU A 9 -8.012 2.863 0.483 1.00 0.00 O ATOM 174 CB GLU A 9 -9.035 5.930 -0.010 1.00 0.00 C ATOM 175 CG GLU A 9 -10.089 5.800 1.091 1.00 0.00 C ATOM 176 CD GLU A 9 -10.485 7.194 1.584 1.00 0.00 C ATOM 177 OE1 GLU A 9 -10.927 7.985 0.769 1.00 0.00 O ATOM 178 OE2 GLU A 9 -10.339 7.443 2.769 1.00 0.00 O ATOM 0 H GLU A 9 -6.798 6.811 -0.655 1.00 0.00 H new ATOM 0 HA GLU A 9 -7.723 5.181 1.525 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -8.846 6.982 -0.225 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -9.399 5.477 -0.932 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -10.965 5.274 0.711 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -9.696 5.208 1.918 1.00 0.00 H new ATOM 185 N LYS A 10 -7.244 3.736 -1.378 1.00 0.00 N ATOM 186 CA LYS A 10 -7.151 2.399 -2.029 1.00 0.00 C ATOM 187 C LYS A 10 -5.850 1.714 -1.611 1.00 0.00 C ATOM 188 O LYS A 10 -5.697 0.516 -1.737 1.00 0.00 O ATOM 189 CB LYS A 10 -7.173 2.568 -3.549 1.00 0.00 C ATOM 190 CG LYS A 10 -7.444 1.216 -4.209 1.00 0.00 C ATOM 191 CD LYS A 10 -8.887 1.175 -4.715 1.00 0.00 C ATOM 192 CE LYS A 10 -9.406 -0.263 -4.663 1.00 0.00 C ATOM 193 NZ LYS A 10 -10.236 -0.447 -3.439 1.00 0.00 N ATOM 0 H LYS A 10 -6.949 4.521 -1.958 1.00 0.00 H new ATOM 0 HA LYS A 10 -7.998 1.787 -1.719 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -7.943 3.285 -3.835 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -6.220 2.969 -3.895 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -6.753 1.058 -5.037 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -7.275 0.410 -3.495 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -9.516 1.822 -4.104 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -8.936 1.554 -5.736 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -9.997 -0.480 -5.553 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -8.570 -0.963 -4.657 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -10.589 -1.424 -3.403 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -9.658 -0.256 -2.596 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -11.041 0.211 -3.463 1.00 0.00 H new ATOM 207 N LYS A 11 -4.910 2.466 -1.109 1.00 0.00 N ATOM 208 CA LYS A 11 -3.619 1.858 -0.679 1.00 0.00 C ATOM 209 C LYS A 11 -3.844 1.049 0.594 1.00 0.00 C ATOM 210 O LYS A 11 -3.160 0.081 0.859 1.00 0.00 O ATOM 211 CB LYS A 11 -2.595 2.962 -0.413 1.00 0.00 C ATOM 212 CG LYS A 11 -1.628 3.061 -1.595 1.00 0.00 C ATOM 213 CD LYS A 11 -0.193 2.877 -1.096 1.00 0.00 C ATOM 214 CE LYS A 11 0.782 3.476 -2.111 1.00 0.00 C ATOM 215 NZ LYS A 11 1.757 4.355 -1.406 1.00 0.00 N ATOM 0 H LYS A 11 -4.980 3.475 -0.978 1.00 0.00 H new ATOM 0 HA LYS A 11 -3.243 1.203 -1.465 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.103 3.915 -0.265 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.045 2.748 0.503 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.866 2.300 -2.338 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.733 4.029 -2.085 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.069 3.361 -0.127 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.020 1.818 -0.953 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.309 2.681 -2.638 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.236 4.049 -2.861 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.420 4.762 -2.096 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.247 5.121 -0.922 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.286 3.796 -0.707 1.00 0.00 H new ATOM 229 N TRP A 12 -4.803 1.436 1.380 1.00 0.00 N ATOM 230 CA TRP A 12 -5.080 0.687 2.636 1.00 0.00 C ATOM 231 C TRP A 12 -5.719 -0.654 2.288 1.00 0.00 C ATOM 232 O TRP A 12 -5.316 -1.693 2.772 1.00 0.00 O ATOM 233 CB TRP A 12 -6.033 1.496 3.519 1.00 0.00 C ATOM 234 CG TRP A 12 -5.666 1.300 4.956 1.00 0.00 C ATOM 235 CD1 TRP A 12 -5.013 0.224 5.451 1.00 0.00 C ATOM 236 CD2 TRP A 12 -5.919 2.181 6.088 1.00 0.00 C ATOM 237 NE1 TRP A 12 -4.849 0.389 6.814 1.00 0.00 N ATOM 238 CE2 TRP A 12 -5.391 1.580 7.254 1.00 0.00 C ATOM 239 CE3 TRP A 12 -6.550 3.432 6.215 1.00 0.00 C ATOM 240 CZ2 TRP A 12 -5.484 2.197 8.503 1.00 0.00 C ATOM 241 CZ3 TRP A 12 -6.645 4.057 7.469 1.00 0.00 C ATOM 242 CH2 TRP A 12 -6.114 3.440 8.611 1.00 0.00 C ATOM 0 H TRP A 12 -5.409 2.239 1.209 1.00 0.00 H new ATOM 0 HA TRP A 12 -4.148 0.520 3.176 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -5.978 2.553 3.259 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -7.062 1.179 3.348 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -4.675 -0.625 4.876 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -4.384 -0.287 7.420 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -6.964 3.915 5.342 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -5.072 1.718 9.379 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -7.130 5.018 7.554 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -6.192 3.925 9.573 1.00 0.00 H new ATOM 253 N LYS A 13 -6.708 -0.635 1.446 1.00 0.00 N ATOM 254 CA LYS A 13 -7.384 -1.904 1.056 1.00 0.00 C ATOM 255 C LYS A 13 -6.358 -2.861 0.460 1.00 0.00 C ATOM 256 O LYS A 13 -6.391 -4.053 0.696 1.00 0.00 O ATOM 257 CB LYS A 13 -8.471 -1.608 0.019 1.00 0.00 C ATOM 258 CG LYS A 13 -9.699 -2.476 0.302 1.00 0.00 C ATOM 259 CD LYS A 13 -9.300 -3.953 0.280 1.00 0.00 C ATOM 260 CE LYS A 13 -8.877 -4.348 -1.136 1.00 0.00 C ATOM 261 NZ LYS A 13 -7.673 -5.226 -1.068 1.00 0.00 N ATOM 0 H LYS A 13 -7.081 0.207 1.007 1.00 0.00 H new ATOM 0 HA LYS A 13 -7.839 -2.359 1.936 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -8.743 -0.553 0.053 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -8.095 -1.808 -0.984 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -10.123 -2.218 1.272 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -10.471 -2.286 -0.444 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -8.481 -4.130 0.978 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -10.136 -4.571 0.607 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -9.692 -4.869 -1.639 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -8.658 -3.457 -1.724 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -7.030 -4.995 -1.852 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -7.184 -5.075 -0.163 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -7.965 -6.222 -1.141 1.00 0.00 H new ATOM 275 N VAL A 14 -5.443 -2.347 -0.302 1.00 0.00 N ATOM 276 CA VAL A 14 -4.402 -3.221 -0.908 1.00 0.00 C ATOM 277 C VAL A 14 -3.425 -3.646 0.183 1.00 0.00 C ATOM 278 O VAL A 14 -2.895 -4.739 0.171 1.00 0.00 O ATOM 279 CB VAL A 14 -3.653 -2.457 -2.000 1.00 0.00 C ATOM 280 CG1 VAL A 14 -3.106 -1.149 -1.428 1.00 0.00 C ATOM 281 CG2 VAL A 14 -2.491 -3.312 -2.514 1.00 0.00 C ATOM 0 H VAL A 14 -5.368 -1.357 -0.534 1.00 0.00 H new ATOM 0 HA VAL A 14 -4.871 -4.099 -1.352 1.00 0.00 H new ATOM 0 HB VAL A 14 -4.336 -2.236 -2.820 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -2.572 -0.606 -2.208 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -3.931 -0.539 -1.061 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -2.424 -1.368 -0.607 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -1.956 -2.768 -3.293 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -1.810 -3.532 -1.692 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -2.879 -4.245 -2.924 1.00 0.00 H new ATOM 291 N PHE A 15 -3.190 -2.786 1.131 1.00 0.00 N ATOM 292 CA PHE A 15 -2.252 -3.129 2.235 1.00 0.00 C ATOM 293 C PHE A 15 -2.867 -4.231 3.095 1.00 0.00 C ATOM 294 O PHE A 15 -2.185 -5.108 3.586 1.00 0.00 O ATOM 295 CB PHE A 15 -1.995 -1.889 3.094 1.00 0.00 C ATOM 296 CG PHE A 15 -0.731 -1.208 2.626 1.00 0.00 C ATOM 297 CD1 PHE A 15 -0.369 -1.255 1.276 1.00 0.00 C ATOM 298 CD2 PHE A 15 0.079 -0.530 3.545 1.00 0.00 C ATOM 299 CE1 PHE A 15 0.803 -0.624 0.842 1.00 0.00 C ATOM 300 CE2 PHE A 15 1.251 0.101 3.113 1.00 0.00 C ATOM 301 CZ PHE A 15 1.614 0.054 1.761 1.00 0.00 C ATOM 0 H PHE A 15 -3.608 -1.857 1.190 1.00 0.00 H new ATOM 0 HA PHE A 15 -1.308 -3.477 1.817 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -2.839 -1.203 3.023 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -1.902 -2.172 4.142 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -0.994 -1.778 0.568 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -0.201 -0.494 4.588 1.00 0.00 H new ATOM 0 HE1 PHE A 15 1.082 -0.660 -0.201 1.00 0.00 H new ATOM 0 HE2 PHE A 15 1.876 0.624 3.822 1.00 0.00 H new ATOM 0 HZ PHE A 15 2.519 0.540 1.427 1.00 0.00 H new ATOM 311 N LYS A 16 -4.152 -4.188 3.276 1.00 0.00 N ATOM 312 CA LYS A 16 -4.828 -5.229 4.100 1.00 0.00 C ATOM 313 C LYS A 16 -4.616 -6.600 3.459 1.00 0.00 C ATOM 314 O LYS A 16 -4.688 -7.621 4.112 1.00 0.00 O ATOM 315 CB LYS A 16 -6.326 -4.928 4.175 1.00 0.00 C ATOM 316 CG LYS A 16 -6.640 -4.223 5.495 1.00 0.00 C ATOM 317 CD LYS A 16 -7.912 -4.820 6.103 1.00 0.00 C ATOM 318 CE LYS A 16 -7.646 -6.267 6.522 1.00 0.00 C ATOM 319 NZ LYS A 16 -7.656 -6.364 8.009 1.00 0.00 N ATOM 0 H LYS A 16 -4.769 -3.475 2.888 1.00 0.00 H new ATOM 0 HA LYS A 16 -4.407 -5.227 5.105 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -6.624 -4.300 3.335 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -6.898 -5.853 4.100 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -5.806 -4.336 6.187 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -6.772 -3.154 5.326 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -8.226 -4.232 6.966 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -8.726 -4.784 5.379 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -8.405 -6.925 6.099 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -6.684 -6.599 6.132 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -6.700 -6.594 8.348 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -7.958 -5.455 8.414 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -8.317 -7.111 8.304 1.00 0.00 H new ATOM 333 N LYS A 17 -4.357 -6.627 2.183 1.00 0.00 N ATOM 334 CA LYS A 17 -4.142 -7.928 1.492 1.00 0.00 C ATOM 335 C LYS A 17 -2.851 -8.569 1.998 1.00 0.00 C ATOM 336 O LYS A 17 -2.748 -9.773 2.123 1.00 0.00 O ATOM 337 CB LYS A 17 -4.042 -7.698 -0.017 1.00 0.00 C ATOM 338 CG LYS A 17 -3.578 -8.986 -0.701 1.00 0.00 C ATOM 339 CD LYS A 17 -4.674 -9.486 -1.645 1.00 0.00 C ATOM 340 CE LYS A 17 -4.124 -9.563 -3.070 1.00 0.00 C ATOM 341 NZ LYS A 17 -3.442 -10.873 -3.268 1.00 0.00 N ATOM 0 H LYS A 17 -4.285 -5.802 1.587 1.00 0.00 H new ATOM 0 HA LYS A 17 -4.982 -8.591 1.701 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -5.010 -7.392 -0.414 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -3.341 -6.890 -0.227 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -2.659 -8.804 -1.258 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -3.352 -9.746 0.047 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -5.024 -10.468 -1.325 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -5.532 -8.815 -1.611 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -4.934 -9.450 -3.791 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -3.424 -8.746 -3.246 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -3.068 -10.927 -4.237 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -2.660 -10.963 -2.589 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -4.122 -11.645 -3.117 1.00 0.00 H new ATOM 355 N ILE A 18 -1.866 -7.773 2.286 1.00 0.00 N ATOM 356 CA ILE A 18 -0.575 -8.331 2.780 1.00 0.00 C ATOM 357 C ILE A 18 -0.737 -8.794 4.222 1.00 0.00 C ATOM 358 O ILE A 18 -0.049 -9.685 4.678 1.00 0.00 O ATOM 359 CB ILE A 18 0.516 -7.261 2.698 1.00 0.00 C ATOM 360 CG1 ILE A 18 1.863 -7.877 3.082 1.00 0.00 C ATOM 361 CG2 ILE A 18 0.188 -6.113 3.655 1.00 0.00 C ATOM 362 CD1 ILE A 18 2.927 -7.454 2.067 1.00 0.00 C ATOM 0 H ILE A 18 -1.895 -6.757 2.202 1.00 0.00 H new ATOM 0 HA ILE A 18 -0.289 -9.180 2.160 1.00 0.00 H new ATOM 0 HB ILE A 18 0.567 -6.876 1.680 1.00 0.00 H new ATOM 0 HG12 ILE A 18 2.151 -7.553 4.082 1.00 0.00 H new ATOM 0 HG13 ILE A 18 1.783 -8.964 3.109 1.00 0.00 H new ATOM 0 HG21 ILE A 18 0.968 -5.354 3.593 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -0.770 -5.672 3.380 1.00 0.00 H new ATOM 0 HG23 ILE A 18 0.133 -6.494 4.675 1.00 0.00 H new ATOM 0 HD11 ILE A 18 3.886 -7.893 2.341 1.00 0.00 H new ATOM 0 HD12 ILE A 18 2.640 -7.800 1.074 1.00 0.00 H new ATOM 0 HD13 ILE A 18 3.014 -6.367 2.062 1.00 0.00 H new ATOM 374 N GLU A 19 -1.643 -8.209 4.942 1.00 0.00 N ATOM 375 CA GLU A 19 -1.847 -8.635 6.350 1.00 0.00 C ATOM 376 C GLU A 19 -2.009 -10.151 6.378 1.00 0.00 C ATOM 377 O GLU A 19 -1.420 -10.840 7.186 1.00 0.00 O ATOM 378 CB GLU A 19 -3.104 -7.969 6.915 1.00 0.00 C ATOM 379 CG GLU A 19 -2.862 -7.569 8.371 1.00 0.00 C ATOM 380 CD GLU A 19 -3.946 -6.586 8.818 1.00 0.00 C ATOM 381 OE1 GLU A 19 -5.077 -7.014 8.980 1.00 0.00 O ATOM 382 OE2 GLU A 19 -3.627 -5.421 8.992 1.00 0.00 O ATOM 0 H GLU A 19 -2.251 -7.456 4.620 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.991 -8.340 6.957 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -3.359 -7.090 6.323 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -3.950 -8.653 6.851 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -2.873 -8.453 9.009 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -1.877 -7.113 8.475 1.00 0.00 H new ATOM 389 N LYS A 20 -2.796 -10.669 5.483 1.00 0.00 N ATOM 390 CA LYS A 20 -3.003 -12.144 5.431 1.00 0.00 C ATOM 391 C LYS A 20 -1.767 -12.799 4.823 1.00 0.00 C ATOM 392 O LYS A 20 -1.528 -13.980 4.989 1.00 0.00 O ATOM 393 CB LYS A 20 -4.227 -12.458 4.569 1.00 0.00 C ATOM 394 CG LYS A 20 -5.331 -13.052 5.447 1.00 0.00 C ATOM 395 CD LYS A 20 -4.816 -14.324 6.123 1.00 0.00 C ATOM 396 CE LYS A 20 -5.616 -15.528 5.622 1.00 0.00 C ATOM 397 NZ LYS A 20 -6.726 -15.819 6.574 1.00 0.00 N ATOM 0 H LYS A 20 -3.308 -10.135 4.781 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.165 -12.529 6.438 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.584 -11.551 4.081 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.959 -13.160 3.779 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.641 -12.327 6.200 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -6.209 -13.279 4.842 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.757 -14.461 5.905 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.910 -14.237 7.205 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -6.018 -15.323 4.630 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -4.965 -16.397 5.529 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -7.270 -16.637 6.233 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -6.332 -16.032 7.513 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -7.352 -14.991 6.641 1.00 0.00 H new ATOM 411 N ALA A 21 -0.975 -12.038 4.125 1.00 0.00 N ATOM 412 CA ALA A 21 0.254 -12.607 3.509 1.00 0.00 C ATOM 413 C ALA A 21 1.445 -12.341 4.432 1.00 0.00 C ATOM 414 O ALA A 21 2.536 -12.825 4.206 1.00 0.00 O ATOM 415 CB ALA A 21 0.499 -11.944 2.152 1.00 0.00 C ATOM 0 H ALA A 21 -1.126 -11.044 3.954 1.00 0.00 H new ATOM 0 HA ALA A 21 0.132 -13.681 3.368 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.399 -12.361 1.701 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.353 -12.128 1.498 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.626 -10.870 2.289 1.00 0.00 H new ATOM 421 N GLY A 22 1.245 -11.575 5.472 1.00 0.00 N ATOM 422 CA GLY A 22 2.370 -11.284 6.404 1.00 0.00 C ATOM 423 C GLY A 22 1.925 -11.559 7.845 1.00 0.00 C ATOM 424 O GLY A 22 0.799 -11.277 8.206 1.00 0.00 O ATOM 0 H GLY A 22 0.355 -11.141 5.714 1.00 0.00 H new ATOM 0 HA2 GLY A 22 3.232 -11.902 6.154 1.00 0.00 H new ATOM 0 HA3 GLY A 22 2.682 -10.245 6.301 1.00 0.00 H new ATOM 428 N PRO A 23 2.827 -12.099 8.627 1.00 0.00 N ATOM 429 CA PRO A 23 2.558 -12.423 10.039 1.00 0.00 C ATOM 430 C PRO A 23 2.638 -11.159 10.900 1.00 0.00 C ATOM 431 O PRO A 23 2.542 -11.213 12.110 1.00 0.00 O ATOM 432 CB PRO A 23 3.679 -13.400 10.402 1.00 0.00 C ATOM 433 CG PRO A 23 4.824 -13.144 9.393 1.00 0.00 C ATOM 434 CD PRO A 23 4.193 -12.437 8.179 1.00 0.00 C ATOM 0 HA PRO A 23 1.565 -12.841 10.202 1.00 0.00 H new ATOM 0 HB2 PRO A 23 4.019 -13.238 11.425 1.00 0.00 H new ATOM 0 HB3 PRO A 23 3.331 -14.431 10.341 1.00 0.00 H new ATOM 0 HG2 PRO A 23 5.603 -12.526 9.840 1.00 0.00 H new ATOM 0 HG3 PRO A 23 5.294 -14.081 9.094 1.00 0.00 H new ATOM 0 HD2 PRO A 23 4.754 -11.544 7.902 1.00 0.00 H new ATOM 0 HD3 PRO A 23 4.176 -13.087 7.304 1.00 0.00 H new ATOM 442 N LYS A 24 2.813 -10.021 10.285 1.00 0.00 N ATOM 443 CA LYS A 24 2.900 -8.757 11.068 1.00 0.00 C ATOM 444 C LYS A 24 1.609 -8.562 11.864 1.00 0.00 C ATOM 445 O LYS A 24 1.547 -7.768 12.782 1.00 0.00 O ATOM 446 CB LYS A 24 3.094 -7.577 10.114 1.00 0.00 C ATOM 447 CG LYS A 24 4.098 -6.593 10.717 1.00 0.00 C ATOM 448 CD LYS A 24 3.345 -5.482 11.452 1.00 0.00 C ATOM 449 CE LYS A 24 4.349 -4.500 12.059 1.00 0.00 C ATOM 450 NZ LYS A 24 3.945 -3.105 11.722 1.00 0.00 N ATOM 0 H LYS A 24 2.899 -9.913 9.274 1.00 0.00 H new ATOM 0 HA LYS A 24 3.746 -8.812 11.753 1.00 0.00 H new ATOM 0 HB2 LYS A 24 3.452 -7.932 9.148 1.00 0.00 H new ATOM 0 HB3 LYS A 24 2.141 -7.078 9.937 1.00 0.00 H new ATOM 0 HG2 LYS A 24 4.764 -7.113 11.406 1.00 0.00 H new ATOM 0 HG3 LYS A 24 4.722 -6.166 9.932 1.00 0.00 H new ATOM 0 HD2 LYS A 24 2.681 -4.960 10.762 1.00 0.00 H new ATOM 0 HD3 LYS A 24 2.719 -5.909 12.235 1.00 0.00 H new ATOM 0 HE2 LYS A 24 4.390 -4.627 13.141 1.00 0.00 H new ATOM 0 HE3 LYS A 24 5.349 -4.703 11.676 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 4.627 -2.437 12.134 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 3.928 -2.989 10.689 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 2.998 -2.915 12.108 1.00 0.00 H new ATOM 464 N TRP A 25 0.578 -9.283 11.520 1.00 0.00 N ATOM 465 CA TRP A 25 -0.709 -9.142 12.256 1.00 0.00 C ATOM 466 C TRP A 25 -0.652 -9.973 13.539 1.00 0.00 C ATOM 467 O TRP A 25 -1.499 -9.861 14.402 1.00 0.00 O ATOM 468 CB TRP A 25 -1.856 -9.642 11.375 1.00 0.00 C ATOM 469 CG TRP A 25 -3.031 -8.729 11.520 1.00 0.00 C ATOM 470 CD1 TRP A 25 -2.959 -7.387 11.676 1.00 0.00 C ATOM 471 CD2 TRP A 25 -4.449 -9.066 11.524 1.00 0.00 C ATOM 472 NE1 TRP A 25 -4.242 -6.879 11.776 1.00 0.00 N ATOM 473 CE2 TRP A 25 -5.194 -7.875 11.688 1.00 0.00 C ATOM 474 CE3 TRP A 25 -5.153 -10.277 11.403 1.00 0.00 C ATOM 475 CZ2 TRP A 25 -6.589 -7.885 11.730 1.00 0.00 C ATOM 476 CZ3 TRP A 25 -6.556 -10.292 11.443 1.00 0.00 C ATOM 477 CH2 TRP A 25 -7.273 -9.097 11.608 1.00 0.00 C ATOM 0 H TRP A 25 0.571 -9.964 10.761 1.00 0.00 H new ATOM 0 HA TRP A 25 -0.874 -8.094 12.507 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -1.538 -9.680 10.333 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -2.133 -10.657 11.661 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -2.049 -6.807 11.716 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -4.458 -5.890 11.900 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -4.610 -11.202 11.278 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -7.136 -6.962 11.856 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -7.086 -11.228 11.346 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -8.352 -9.114 11.641 1.00 0.00 H new ATOM 488 N LYS A 26 0.341 -10.811 13.670 1.00 0.00 N ATOM 489 CA LYS A 26 0.452 -11.651 14.896 1.00 0.00 C ATOM 490 C LYS A 26 1.134 -10.852 16.008 1.00 0.00 C ATOM 491 O LYS A 26 1.114 -11.234 17.161 1.00 0.00 O ATOM 492 CB LYS A 26 1.279 -12.900 14.582 1.00 0.00 C ATOM 493 CG LYS A 26 1.606 -13.637 15.883 1.00 0.00 C ATOM 494 CD LYS A 26 1.618 -15.145 15.627 1.00 0.00 C ATOM 495 CE LYS A 26 0.195 -15.624 15.330 1.00 0.00 C ATOM 496 NZ LYS A 26 -0.017 -16.964 15.947 1.00 0.00 N ATOM 0 H LYS A 26 1.080 -10.950 12.981 1.00 0.00 H new ATOM 0 HA LYS A 26 -0.544 -11.946 15.225 1.00 0.00 H new ATOM 0 HB2 LYS A 26 0.726 -13.556 13.909 1.00 0.00 H new ATOM 0 HB3 LYS A 26 2.199 -12.620 14.069 1.00 0.00 H new ATOM 0 HG2 LYS A 26 2.576 -13.314 16.262 1.00 0.00 H new ATOM 0 HG3 LYS A 26 0.868 -13.393 16.647 1.00 0.00 H new ATOM 0 HD2 LYS A 26 2.274 -15.377 14.788 1.00 0.00 H new ATOM 0 HD3 LYS A 26 2.015 -15.669 16.496 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -0.530 -14.912 15.724 1.00 0.00 H new ATOM 0 HE3 LYS A 26 0.035 -15.678 14.253 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -0.984 -17.290 15.745 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 0.666 -17.641 15.551 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 0.119 -16.898 16.976 1.00 0.00 H new ATOM 510 N VAL A 27 1.738 -9.744 15.673 1.00 0.00 N ATOM 511 CA VAL A 27 2.418 -8.925 16.716 1.00 0.00 C ATOM 512 C VAL A 27 1.371 -8.327 17.652 1.00 0.00 C ATOM 513 O VAL A 27 1.542 -8.289 18.854 1.00 0.00 O ATOM 514 CB VAL A 27 3.207 -7.797 16.048 1.00 0.00 C ATOM 515 CG1 VAL A 27 4.053 -7.074 17.099 1.00 0.00 C ATOM 516 CG2 VAL A 27 4.123 -8.384 14.972 1.00 0.00 C ATOM 0 H VAL A 27 1.790 -9.372 14.725 1.00 0.00 H new ATOM 0 HA VAL A 27 3.100 -9.556 17.286 1.00 0.00 H new ATOM 0 HB VAL A 27 2.514 -7.090 15.590 1.00 0.00 H new ATOM 0 HG11 VAL A 27 4.615 -6.270 16.623 1.00 0.00 H new ATOM 0 HG12 VAL A 27 3.401 -6.656 17.866 1.00 0.00 H new ATOM 0 HG13 VAL A 27 4.746 -7.780 17.557 1.00 0.00 H new ATOM 0 HG21 VAL A 27 4.686 -7.581 14.495 1.00 0.00 H new ATOM 0 HG22 VAL A 27 4.816 -9.090 15.430 1.00 0.00 H new ATOM 0 HG23 VAL A 27 3.521 -8.899 14.223 1.00 0.00 H new ATOM 526 N PHE A 28 0.290 -7.862 17.103 1.00 0.00 N ATOM 527 CA PHE A 28 -0.781 -7.264 17.946 1.00 0.00 C ATOM 528 C PHE A 28 -1.564 -8.377 18.639 1.00 0.00 C ATOM 529 O PHE A 28 -2.124 -8.192 19.701 1.00 0.00 O ATOM 530 CB PHE A 28 -1.726 -6.443 17.067 1.00 0.00 C ATOM 531 CG PHE A 28 -1.834 -5.040 17.616 1.00 0.00 C ATOM 532 CD1 PHE A 28 -0.777 -4.140 17.446 1.00 0.00 C ATOM 533 CD2 PHE A 28 -2.991 -4.641 18.297 1.00 0.00 C ATOM 534 CE1 PHE A 28 -0.875 -2.840 17.956 1.00 0.00 C ATOM 535 CE2 PHE A 28 -3.090 -3.341 18.807 1.00 0.00 C ATOM 536 CZ PHE A 28 -2.031 -2.440 18.637 1.00 0.00 C ATOM 0 H PHE A 28 0.098 -7.869 16.101 1.00 0.00 H new ATOM 0 HA PHE A 28 -0.332 -6.615 18.697 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -1.355 -6.416 16.042 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -2.710 -6.910 17.038 1.00 0.00 H new ATOM 0 HD1 PHE A 28 0.115 -4.448 16.921 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -3.807 -5.336 18.429 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -0.059 -2.145 17.824 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -3.983 -3.033 19.331 1.00 0.00 H new ATOM 0 HZ PHE A 28 -2.106 -1.437 19.031 1.00 0.00 H new ATOM 546 N LYS A 29 -1.606 -9.533 18.043 1.00 0.00 N ATOM 547 CA LYS A 29 -2.351 -10.667 18.659 1.00 0.00 C ATOM 548 C LYS A 29 -1.531 -11.252 19.808 1.00 0.00 C ATOM 549 O LYS A 29 -2.057 -11.882 20.704 1.00 0.00 O ATOM 550 CB LYS A 29 -2.604 -11.749 17.607 1.00 0.00 C ATOM 551 CG LYS A 29 -3.794 -12.609 18.039 1.00 0.00 C ATOM 552 CD LYS A 29 -3.636 -14.022 17.474 1.00 0.00 C ATOM 553 CE LYS A 29 -4.935 -14.804 17.681 1.00 0.00 C ATOM 554 NZ LYS A 29 -4.617 -16.230 17.973 1.00 0.00 N ATOM 0 H LYS A 29 -1.155 -9.744 17.153 1.00 0.00 H new ATOM 0 HA LYS A 29 -3.306 -10.306 19.041 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -2.805 -11.291 16.639 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -1.716 -12.370 17.487 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -3.854 -12.646 19.127 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -4.724 -12.166 17.684 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -3.393 -13.975 16.413 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -2.809 -14.532 17.968 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -5.505 -14.372 18.504 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -5.559 -14.735 16.790 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -5.500 -16.761 18.114 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -4.091 -16.639 17.175 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -4.038 -16.287 18.835 1.00 0.00 H new ATOM 568 N LYS A 30 -0.244 -11.052 19.786 1.00 0.00 N ATOM 569 CA LYS A 30 0.615 -11.599 20.874 1.00 0.00 C ATOM 570 C LYS A 30 0.131 -11.069 22.222 1.00 0.00 C ATOM 571 O LYS A 30 0.251 -11.722 23.239 1.00 0.00 O ATOM 572 CB LYS A 30 2.065 -11.169 20.646 1.00 0.00 C ATOM 573 CG LYS A 30 2.938 -11.684 21.792 1.00 0.00 C ATOM 574 CD LYS A 30 4.388 -11.250 21.565 1.00 0.00 C ATOM 575 CE LYS A 30 4.690 -10.013 22.413 1.00 0.00 C ATOM 576 NZ LYS A 30 4.393 -10.307 23.842 1.00 0.00 N ATOM 0 H LYS A 30 0.252 -10.533 19.061 1.00 0.00 H new ATOM 0 HA LYS A 30 0.555 -12.687 20.870 1.00 0.00 H new ATOM 0 HB2 LYS A 30 2.426 -11.561 19.695 1.00 0.00 H new ATOM 0 HB3 LYS A 30 2.128 -10.082 20.587 1.00 0.00 H new ATOM 0 HG2 LYS A 30 2.575 -11.294 22.743 1.00 0.00 H new ATOM 0 HG3 LYS A 30 2.877 -12.771 21.849 1.00 0.00 H new ATOM 0 HD2 LYS A 30 5.067 -12.060 21.830 1.00 0.00 H new ATOM 0 HD3 LYS A 30 4.552 -11.030 20.510 1.00 0.00 H new ATOM 0 HE2 LYS A 30 5.736 -9.727 22.299 1.00 0.00 H new ATOM 0 HE3 LYS A 30 4.090 -9.169 22.072 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 5.076 -9.810 24.448 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 3.430 -9.986 24.070 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 4.464 -11.331 24.008 1.00 0.00 H new ATOM 590 N ILE A 31 -0.419 -9.890 22.236 1.00 0.00 N ATOM 591 CA ILE A 31 -0.916 -9.314 23.517 1.00 0.00 C ATOM 592 C ILE A 31 -2.171 -10.064 23.960 1.00 0.00 C ATOM 593 O ILE A 31 -2.395 -10.291 25.132 1.00 0.00 O ATOM 594 CB ILE A 31 -1.242 -7.831 23.321 1.00 0.00 C ATOM 595 CG1 ILE A 31 -1.407 -7.161 24.687 1.00 0.00 C ATOM 596 CG2 ILE A 31 -2.541 -7.689 22.524 1.00 0.00 C ATOM 597 CD1 ILE A 31 -0.037 -7.009 25.349 1.00 0.00 C ATOM 0 H ILE A 31 -0.547 -9.298 21.415 1.00 0.00 H new ATOM 0 HA ILE A 31 -0.147 -9.414 24.283 1.00 0.00 H new ATOM 0 HB ILE A 31 -0.429 -7.352 22.775 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -1.877 -6.184 24.571 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -2.064 -7.758 25.320 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -2.770 -6.632 22.386 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -2.424 -8.165 21.550 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -3.355 -8.169 23.067 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -0.154 -6.532 26.322 1.00 0.00 H new ATOM 0 HD12 ILE A 31 0.415 -7.992 25.479 1.00 0.00 H new ATOM 0 HD13 ILE A 31 0.606 -6.395 24.718 1.00 0.00 H new ATOM 609 N GLU A 32 -2.990 -10.448 23.026 1.00 0.00 N ATOM 610 CA GLU A 32 -4.239 -11.183 23.376 1.00 0.00 C ATOM 611 C GLU A 32 -3.886 -12.579 23.890 1.00 0.00 C ATOM 612 O GLU A 32 -4.599 -13.158 24.685 1.00 0.00 O ATOM 613 CB GLU A 32 -5.127 -11.303 22.137 1.00 0.00 C ATOM 614 CG GLU A 32 -6.598 -11.259 22.557 1.00 0.00 C ATOM 615 CD GLU A 32 -6.890 -9.930 23.253 1.00 0.00 C ATOM 616 OE1 GLU A 32 -6.477 -8.907 22.732 1.00 0.00 O ATOM 617 OE2 GLU A 32 -7.523 -9.956 24.296 1.00 0.00 O ATOM 0 H GLU A 32 -2.850 -10.285 22.029 1.00 0.00 H new ATOM 0 HA GLU A 32 -4.774 -10.637 24.153 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -4.912 -10.491 21.442 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -4.915 -12.235 21.613 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -7.240 -11.373 21.684 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -6.821 -12.089 23.227 1.00 0.00 H new ATOM 624 N LYS A 33 -2.793 -13.120 23.440 1.00 0.00 N ATOM 625 CA LYS A 33 -2.389 -14.479 23.897 1.00 0.00 C ATOM 626 C LYS A 33 -1.349 -14.354 25.014 1.00 0.00 C ATOM 627 O LYS A 33 -0.386 -13.625 24.890 1.00 0.00 O ATOM 628 CB LYS A 33 -1.788 -15.255 22.723 1.00 0.00 C ATOM 629 CG LYS A 33 -2.884 -16.077 22.041 1.00 0.00 C ATOM 630 CD LYS A 33 -3.288 -17.243 22.946 1.00 0.00 C ATOM 631 CE LYS A 33 -4.800 -17.460 22.856 1.00 0.00 C ATOM 632 NZ LYS A 33 -5.168 -18.700 23.595 1.00 0.00 N ATOM 0 H LYS A 33 -2.158 -12.680 22.773 1.00 0.00 H new ATOM 0 HA LYS A 33 -3.263 -15.010 24.273 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -1.338 -14.565 22.009 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -0.993 -15.911 23.076 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -3.749 -15.447 21.834 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -2.527 -16.454 21.083 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -2.762 -18.149 22.646 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -3.001 -17.034 23.976 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -5.327 -16.603 23.276 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -5.105 -17.541 21.813 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -6.196 -18.848 23.534 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -4.675 -19.514 23.175 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -4.890 -18.605 24.593 1.00 0.00 H new HETATM 646 N NH2 A 34 -1.506 -15.043 26.111 1.00 0.00 N TER 649 NH2 A 34