USER MOD reduce.3.24.130724 H: found=0, std=0, add=299, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 297 hydrogens (0 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 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 23 ASN : amide:sc= -1.31 K(o=-1.3,f=-3.6!) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= -0.176 X(o=-0.18,f=-0.23) USER MOD Single : A 7 THR OG1 : rot 85:sc= 0.0637 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 MET CE :methyl -168:sc= -22.2! (180deg=-23.2!) USER MOD Single : A 24 GLN : amide:sc= -3.22! C(o=-3.2!,f=-6.7!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= 0 K(o=0,f=0.57) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -11.248 10.159 2.325 1.00 0.00 N ATOM 2 CA PRO A 1 -11.554 9.493 1.077 1.00 0.00 C ATOM 3 C PRO A 1 -12.942 9.903 0.606 1.00 0.00 C ATOM 4 O PRO A 1 -13.661 10.599 1.320 1.00 0.00 O ATOM 5 CB PRO A 1 -11.506 8.002 1.407 1.00 0.00 C ATOM 6 CG PRO A 1 -11.927 7.968 2.876 1.00 0.00 C ATOM 7 CD PRO A 1 -11.286 9.235 3.438 1.00 0.00 C ATOM 0 H2 PRO A 1 -11.916 10.913 2.483 1.00 0.00 H new ATOM 0 H3 PRO A 1 -10.324 10.587 2.267 1.00 0.00 H new ATOM 0 HA PRO A 1 -10.858 9.749 0.278 1.00 0.00 H new ATOM 0 HB2 PRO A 1 -12.185 7.426 0.778 1.00 0.00 H new ATOM 0 HB3 PRO A 1 -10.508 7.587 1.262 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -13.011 7.979 2.987 1.00 0.00 H new ATOM 0 HG3 PRO A 1 -11.564 7.073 3.381 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -11.868 9.638 4.266 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -10.285 9.035 3.820 1.00 0.00 H new ATOM 15 N PRO A 2 -13.316 9.472 -0.601 1.00 0.00 N ATOM 16 CA PRO A 2 -14.596 9.763 -1.210 1.00 0.00 C ATOM 17 C PRO A 2 -15.688 8.967 -0.509 1.00 0.00 C ATOM 18 O PRO A 2 -16.869 9.144 -0.797 1.00 0.00 O ATOM 19 CB PRO A 2 -14.446 9.323 -2.665 1.00 0.00 C ATOM 20 CG PRO A 2 -13.438 8.178 -2.570 1.00 0.00 C ATOM 21 CD PRO A 2 -12.495 8.653 -1.466 1.00 0.00 C ATOM 0 HA PRO A 2 -14.872 10.815 -1.136 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -15.395 8.993 -3.088 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -14.080 10.132 -3.297 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -13.920 7.235 -2.313 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -12.913 8.022 -3.512 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -12.067 7.811 -0.923 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -11.662 9.224 -1.877 1.00 0.00 H new ATOM 29 N LEU A 3 -15.289 8.088 0.413 1.00 0.00 N ATOM 30 CA LEU A 3 -16.233 7.270 1.148 1.00 0.00 C ATOM 31 C LEU A 3 -17.422 6.928 0.261 1.00 0.00 C ATOM 32 O LEU A 3 -18.569 7.148 0.644 1.00 0.00 O ATOM 33 CB LEU A 3 -16.689 8.018 2.398 1.00 0.00 C ATOM 34 CG LEU A 3 -16.308 7.215 3.638 1.00 0.00 C ATOM 35 CD1 LEU A 3 -15.818 8.163 4.728 1.00 0.00 C ATOM 36 CD2 LEU A 3 -17.528 6.448 4.142 1.00 0.00 C ATOM 0 H LEU A 3 -14.313 7.930 0.663 1.00 0.00 H new ATOM 0 HA LEU A 3 -15.753 6.340 1.452 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -16.226 9.004 2.434 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -17.768 8.173 2.369 1.00 0.00 H new ATOM 0 HG LEU A 3 -15.515 6.511 3.385 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -15.546 7.589 5.614 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -14.947 8.711 4.369 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -16.611 8.867 4.981 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -17.256 5.874 5.028 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -18.321 7.152 4.395 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -17.879 5.770 3.364 1.00 0.00 H new ATOM 48 N SER A 4 -17.145 6.389 -0.928 1.00 0.00 N ATOM 49 CA SER A 4 -18.191 6.020 -1.861 1.00 0.00 C ATOM 50 C SER A 4 -17.785 4.766 -2.623 1.00 0.00 C ATOM 51 O SER A 4 -18.389 4.432 -3.640 1.00 0.00 O ATOM 52 CB SER A 4 -18.446 7.177 -2.822 1.00 0.00 C ATOM 53 OG SER A 4 -19.827 7.265 -3.095 1.00 0.00 O ATOM 0 H SER A 4 -16.199 6.201 -1.261 1.00 0.00 H new ATOM 0 HA SER A 4 -19.111 5.808 -1.316 1.00 0.00 H new ATOM 0 HB2 SER A 4 -18.090 8.111 -2.387 1.00 0.00 H new ATOM 0 HB3 SER A 4 -17.890 7.025 -3.747 1.00 0.00 H new ATOM 0 HG SER A 4 -19.992 8.009 -3.711 1.00 0.00 H new ATOM 59 N GLN A 5 -16.759 4.070 -2.127 1.00 0.00 N ATOM 60 CA GLN A 5 -16.279 2.859 -2.762 1.00 0.00 C ATOM 61 C GLN A 5 -15.247 3.207 -3.825 1.00 0.00 C ATOM 62 O GLN A 5 -14.491 2.344 -4.265 1.00 0.00 O ATOM 63 CB GLN A 5 -17.457 2.108 -3.376 1.00 0.00 C ATOM 64 CG GLN A 5 -17.506 2.378 -4.877 1.00 0.00 C ATOM 65 CD GLN A 5 -18.919 2.205 -5.414 1.00 0.00 C ATOM 66 OE1 GLN A 5 -19.616 1.264 -5.041 1.00 0.00 O ATOM 67 NE2 GLN A 5 -19.341 3.116 -6.294 1.00 0.00 N ATOM 0 H GLN A 5 -16.249 4.333 -1.284 1.00 0.00 H new ATOM 0 HA GLN A 5 -15.803 2.218 -2.020 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -17.356 1.039 -3.191 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -18.389 2.426 -2.908 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -17.157 3.390 -5.080 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -16.830 1.698 -5.395 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -18.725 3.880 -6.573 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -20.280 3.048 -6.688 1.00 0.00 H new ATOM 76 N GLU A 6 -15.217 4.477 -4.238 1.00 0.00 N ATOM 77 CA GLU A 6 -14.278 4.928 -5.245 1.00 0.00 C ATOM 78 C GLU A 6 -12.948 4.209 -5.074 1.00 0.00 C ATOM 79 O GLU A 6 -12.442 3.601 -6.015 1.00 0.00 O ATOM 80 CB GLU A 6 -14.095 6.439 -5.127 1.00 0.00 C ATOM 81 CG GLU A 6 -14.324 7.087 -6.489 1.00 0.00 C ATOM 82 CD GLU A 6 -15.774 7.519 -6.648 1.00 0.00 C ATOM 83 OE1 GLU A 6 -16.597 6.636 -6.973 1.00 0.00 O ATOM 84 OE2 GLU A 6 -16.033 8.725 -6.443 1.00 0.00 O ATOM 0 H GLU A 6 -15.837 5.205 -3.884 1.00 0.00 H new ATOM 0 HA GLU A 6 -14.666 4.697 -6.237 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -14.795 6.845 -4.397 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -13.092 6.668 -4.768 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -13.669 7.951 -6.600 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -14.061 6.384 -7.279 1.00 0.00 H new ATOM 91 N THR A 7 -12.380 4.278 -3.868 1.00 0.00 N ATOM 92 CA THR A 7 -11.114 3.632 -3.584 1.00 0.00 C ATOM 93 C THR A 7 -11.357 2.292 -2.905 1.00 0.00 C ATOM 94 O THR A 7 -11.537 1.277 -3.575 1.00 0.00 O ATOM 95 CB THR A 7 -10.268 4.542 -2.698 1.00 0.00 C ATOM 96 OG1 THR A 7 -10.930 5.774 -2.521 1.00 0.00 O ATOM 97 CG2 THR A 7 -8.914 4.782 -3.360 1.00 0.00 C ATOM 0 H THR A 7 -12.784 4.778 -3.076 1.00 0.00 H new ATOM 0 HA THR A 7 -10.577 3.451 -4.515 1.00 0.00 H new ATOM 0 HB THR A 7 -10.119 4.067 -1.728 1.00 0.00 H new ATOM 0 HG1 THR A 7 -11.568 5.699 -1.781 1.00 0.00 H new ATOM 0 HG21 THR A 7 -8.310 5.432 -2.727 1.00 0.00 H new ATOM 0 HG22 THR A 7 -8.402 3.830 -3.496 1.00 0.00 H new ATOM 0 HG23 THR A 7 -9.062 5.256 -4.330 1.00 0.00 H new ATOM 105 N PHE A 8 -11.361 2.290 -1.570 1.00 0.00 N ATOM 106 CA PHE A 8 -11.582 1.076 -0.810 1.00 0.00 C ATOM 107 C PHE A 8 -11.739 -0.105 -1.757 1.00 0.00 C ATOM 108 O PHE A 8 -10.928 -1.028 -1.742 1.00 0.00 O ATOM 109 CB PHE A 8 -12.824 1.241 0.060 1.00 0.00 C ATOM 110 CG PHE A 8 -13.013 2.646 0.581 1.00 0.00 C ATOM 111 CD1 PHE A 8 -13.053 3.724 -0.311 1.00 0.00 C ATOM 112 CD2 PHE A 8 -13.145 2.871 1.957 1.00 0.00 C ATOM 113 CE1 PHE A 8 -13.225 5.027 0.172 1.00 0.00 C ATOM 114 CE2 PHE A 8 -13.317 4.174 2.440 1.00 0.00 C ATOM 115 CZ PHE A 8 -13.358 5.251 1.547 1.00 0.00 C ATOM 0 H PHE A 8 -11.212 3.122 -0.999 1.00 0.00 H new ATOM 0 HA PHE A 8 -10.725 0.886 -0.164 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -13.703 0.955 -0.518 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -12.760 0.555 0.904 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -12.951 3.551 -1.372 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -13.114 2.040 2.646 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -13.255 5.859 -0.516 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -13.418 4.348 3.501 1.00 0.00 H new ATOM 0 HZ PHE A 8 -13.492 6.256 1.919 1.00 0.00 H new ATOM 125 N SER A 9 -12.788 -0.074 -2.583 1.00 0.00 N ATOM 126 CA SER A 9 -13.044 -1.140 -3.532 1.00 0.00 C ATOM 127 C SER A 9 -11.726 -1.720 -4.025 1.00 0.00 C ATOM 128 O SER A 9 -11.478 -2.915 -3.879 1.00 0.00 O ATOM 129 CB SER A 9 -13.865 -0.596 -4.697 1.00 0.00 C ATOM 130 OG SER A 9 -14.426 -1.670 -5.418 1.00 0.00 O ATOM 0 H SER A 9 -13.471 0.684 -2.607 1.00 0.00 H new ATOM 0 HA SER A 9 -13.609 -1.936 -3.047 1.00 0.00 H new ATOM 0 HB2 SER A 9 -14.654 0.058 -4.326 1.00 0.00 H new ATOM 0 HB3 SER A 9 -13.234 0.005 -5.351 1.00 0.00 H new ATOM 0 HG SER A 9 -14.955 -1.321 -6.166 1.00 0.00 H new ATOM 136 N ASP A 10 -10.880 -0.869 -4.611 1.00 0.00 N ATOM 137 CA ASP A 10 -9.594 -1.301 -5.122 1.00 0.00 C ATOM 138 C ASP A 10 -8.486 -0.834 -4.188 1.00 0.00 C ATOM 139 O ASP A 10 -7.387 -1.384 -4.203 1.00 0.00 O ATOM 140 CB ASP A 10 -9.391 -0.738 -6.526 1.00 0.00 C ATOM 141 CG ASP A 10 -9.799 -1.755 -7.583 1.00 0.00 C ATOM 142 OD1 ASP A 10 -9.111 -2.795 -7.664 1.00 0.00 O ATOM 143 OD2 ASP A 10 -10.790 -1.472 -8.290 1.00 0.00 O ATOM 0 H ASP A 10 -11.071 0.125 -4.740 1.00 0.00 H new ATOM 0 HA ASP A 10 -9.565 -2.389 -5.173 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -9.978 0.172 -6.646 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -8.345 -0.463 -6.664 1.00 0.00 H new ATOM 148 N LEU A 11 -8.777 0.183 -3.375 1.00 0.00 N ATOM 149 CA LEU A 11 -7.806 0.718 -2.440 1.00 0.00 C ATOM 150 C LEU A 11 -7.501 -0.316 -1.366 1.00 0.00 C ATOM 151 O LEU A 11 -6.388 -0.833 -1.297 1.00 0.00 O ATOM 152 CB LEU A 11 -8.352 1.999 -1.818 1.00 0.00 C ATOM 153 CG LEU A 11 -7.200 2.811 -1.232 1.00 0.00 C ATOM 154 CD1 LEU A 11 -7.758 3.926 -0.353 1.00 0.00 C ATOM 155 CD2 LEU A 11 -6.310 1.898 -0.393 1.00 0.00 C ATOM 0 H LEU A 11 -9.684 0.649 -3.351 1.00 0.00 H new ATOM 0 HA LEU A 11 -6.880 0.951 -2.965 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -8.879 2.586 -2.571 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -9.075 1.758 -1.038 1.00 0.00 H new ATOM 0 HG LEU A 11 -6.614 3.246 -2.041 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -6.935 4.506 0.065 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -8.394 4.578 -0.952 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -8.345 3.492 0.457 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -5.487 2.477 0.026 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -6.896 1.462 0.416 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -5.911 1.102 -1.021 1.00 0.00 H new ATOM 167 N TRP A 12 -8.493 -0.617 -0.524 1.00 0.00 N ATOM 168 CA TRP A 12 -8.322 -1.587 0.538 1.00 0.00 C ATOM 169 C TRP A 12 -7.742 -2.876 -0.026 1.00 0.00 C ATOM 170 O TRP A 12 -6.944 -3.541 0.632 1.00 0.00 O ATOM 171 CB TRP A 12 -9.668 -1.848 1.209 1.00 0.00 C ATOM 172 CG TRP A 12 -10.201 -3.233 1.032 1.00 0.00 C ATOM 173 CD1 TRP A 12 -11.339 -3.554 0.379 1.00 0.00 C ATOM 174 CD2 TRP A 12 -9.643 -4.498 1.504 1.00 0.00 C ATOM 175 NE1 TRP A 12 -11.522 -4.920 0.413 1.00 0.00 N ATOM 176 CE2 TRP A 12 -10.503 -5.552 1.096 1.00 0.00 C ATOM 177 CE3 TRP A 12 -8.497 -4.861 2.235 1.00 0.00 C ATOM 178 CZ2 TRP A 12 -10.243 -6.893 1.396 1.00 0.00 C ATOM 179 CZ3 TRP A 12 -8.227 -6.202 2.540 1.00 0.00 C ATOM 180 CH2 TRP A 12 -9.095 -7.218 2.124 1.00 0.00 C ATOM 0 H TRP A 12 -9.422 -0.197 -0.565 1.00 0.00 H new ATOM 0 HA TRP A 12 -7.628 -1.197 1.283 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -9.571 -1.645 2.276 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -10.397 -1.140 0.815 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -12.004 -2.848 -0.097 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -12.312 -5.403 -0.014 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -7.814 -4.093 2.567 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -10.921 -7.668 1.069 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -7.340 -6.454 3.102 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -8.879 -8.248 2.364 1.00 0.00 H new ATOM 191 N LYS A 13 -8.145 -3.229 -1.248 1.00 0.00 N ATOM 192 CA LYS A 13 -7.663 -4.435 -1.892 1.00 0.00 C ATOM 193 C LYS A 13 -6.235 -4.229 -2.375 1.00 0.00 C ATOM 194 O LYS A 13 -5.458 -5.179 -2.449 1.00 0.00 O ATOM 195 CB LYS A 13 -8.582 -4.789 -3.058 1.00 0.00 C ATOM 196 CG LYS A 13 -8.930 -6.274 -2.998 1.00 0.00 C ATOM 197 CD LYS A 13 -9.142 -6.805 -4.412 1.00 0.00 C ATOM 198 CE LYS A 13 -9.188 -8.330 -4.381 1.00 0.00 C ATOM 199 NZ LYS A 13 -8.739 -8.898 -5.662 1.00 0.00 N ATOM 0 H LYS A 13 -8.806 -2.690 -1.807 1.00 0.00 H new ATOM 0 HA LYS A 13 -7.667 -5.259 -1.178 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -9.491 -4.189 -3.014 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -8.093 -4.557 -4.004 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -8.129 -6.826 -2.507 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -9.831 -6.423 -2.403 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -10.071 -6.411 -4.825 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -8.336 -6.468 -5.063 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -8.556 -8.700 -3.574 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -10.204 -8.662 -4.168 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -8.780 -9.936 -5.615 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -9.358 -8.562 -6.427 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -7.761 -8.598 -5.851 1.00 0.00 H new ATOM 213 N LEU A 14 -5.889 -2.982 -2.705 1.00 0.00 N ATOM 214 CA LEU A 14 -4.558 -2.657 -3.179 1.00 0.00 C ATOM 215 C LEU A 14 -3.530 -3.007 -2.112 1.00 0.00 C ATOM 216 O LEU A 14 -2.496 -3.598 -2.413 1.00 0.00 O ATOM 217 CB LEU A 14 -4.491 -1.173 -3.528 1.00 0.00 C ATOM 218 CG LEU A 14 -4.200 -1.014 -5.017 1.00 0.00 C ATOM 219 CD1 LEU A 14 -2.966 -1.833 -5.385 1.00 0.00 C ATOM 220 CD2 LEU A 14 -5.397 -1.507 -5.825 1.00 0.00 C ATOM 0 H LEU A 14 -6.521 -2.184 -2.649 1.00 0.00 H new ATOM 0 HA LEU A 14 -4.335 -3.238 -4.074 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.433 -0.686 -3.277 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.714 -0.685 -2.940 1.00 0.00 H new ATOM 0 HG LEU A 14 -4.018 0.037 -5.241 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -2.758 -1.719 -6.449 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -2.111 -1.481 -4.808 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -3.147 -2.884 -5.161 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -5.189 -1.393 -6.889 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -5.579 -2.558 -5.601 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -6.279 -0.922 -5.563 1.00 0.00 H new ATOM 232 N LEU A 15 -3.818 -2.639 -0.861 1.00 0.00 N ATOM 233 CA LEU A 15 -2.920 -2.915 0.243 1.00 0.00 C ATOM 234 C LEU A 15 -2.912 -4.407 0.542 1.00 0.00 C ATOM 235 O LEU A 15 -2.118 -4.875 1.355 1.00 0.00 O ATOM 236 CB LEU A 15 -3.363 -2.121 1.469 1.00 0.00 C ATOM 237 CG LEU A 15 -2.568 -0.820 1.546 1.00 0.00 C ATOM 238 CD1 LEU A 15 -3.531 0.361 1.622 1.00 0.00 C ATOM 239 CD2 LEU A 15 -1.685 -0.838 2.791 1.00 0.00 C ATOM 0 H LEU A 15 -4.672 -2.148 -0.595 1.00 0.00 H new ATOM 0 HA LEU A 15 -1.907 -2.613 -0.024 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -4.430 -1.905 1.410 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -3.207 -2.710 2.373 1.00 0.00 H new ATOM 0 HG LEU A 15 -1.943 -0.722 0.658 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -2.964 1.290 1.677 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -4.162 0.373 0.734 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -4.156 0.264 2.510 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -1.117 0.090 2.847 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -2.310 -0.935 3.679 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -0.997 -1.682 2.737 1.00 0.00 H new ATOM 251 N LYS A 16 -3.799 -5.155 -0.119 1.00 0.00 N ATOM 252 CA LYS A 16 -3.888 -6.587 0.080 1.00 0.00 C ATOM 253 C LYS A 16 -2.728 -7.281 -0.621 1.00 0.00 C ATOM 254 O LYS A 16 -2.735 -8.499 -0.779 1.00 0.00 O ATOM 255 CB LYS A 16 -5.224 -7.093 -0.458 1.00 0.00 C ATOM 256 CG LYS A 16 -5.831 -8.080 0.535 1.00 0.00 C ATOM 257 CD LYS A 16 -5.555 -9.506 0.068 1.00 0.00 C ATOM 258 CE LYS A 16 -6.809 -10.081 -0.583 1.00 0.00 C ATOM 259 NZ LYS A 16 -6.632 -10.221 -2.037 1.00 0.00 N ATOM 0 H LYS A 16 -4.464 -4.783 -0.797 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.830 -6.813 1.145 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -5.904 -6.256 -0.618 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -5.080 -7.575 -1.425 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -5.407 -7.922 1.527 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -6.905 -7.915 0.618 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -4.728 -9.514 -0.642 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -5.255 -10.125 0.914 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -7.037 -11.053 -0.146 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -7.660 -9.432 -0.378 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -7.499 -10.614 -2.456 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -6.438 -9.288 -2.454 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -5.834 -10.860 -2.230 1.00 0.00 H new ATOM 273 N LYS A 17 -1.730 -6.500 -1.040 1.00 0.00 N ATOM 274 CA LYS A 17 -0.571 -7.042 -1.721 1.00 0.00 C ATOM 275 C LYS A 17 0.550 -6.012 -1.735 1.00 0.00 C ATOM 276 O LYS A 17 1.721 -6.365 -1.613 1.00 0.00 O ATOM 277 CB LYS A 17 -0.957 -7.441 -3.142 1.00 0.00 C ATOM 278 CG LYS A 17 0.166 -7.054 -4.101 1.00 0.00 C ATOM 279 CD LYS A 17 0.263 -5.534 -4.184 1.00 0.00 C ATOM 280 CE LYS A 17 0.302 -5.106 -5.648 1.00 0.00 C ATOM 281 NZ LYS A 17 1.648 -5.278 -6.214 1.00 0.00 N ATOM 0 H LYS A 17 -1.709 -5.488 -0.915 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.216 -7.927 -1.193 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -1.140 -8.514 -3.193 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -1.884 -6.946 -3.431 1.00 0.00 H new ATOM 0 HG2 LYS A 17 1.112 -7.471 -3.757 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -0.026 -7.471 -5.090 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -0.590 -5.077 -3.683 1.00 0.00 H new ATOM 0 HD3 LYS A 17 1.159 -5.187 -3.669 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -0.415 -5.694 -6.221 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -0.001 -4.062 -5.733 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 1.646 -4.980 -7.210 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 2.326 -4.698 -5.680 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 1.925 -6.279 -6.153 1.00 0.00 H new ATOM 295 N TRP A 18 0.189 -4.736 -1.885 1.00 0.00 N ATOM 296 CA TRP A 18 1.167 -3.667 -1.913 1.00 0.00 C ATOM 297 C TRP A 18 1.717 -3.432 -0.514 1.00 0.00 C ATOM 298 O TRP A 18 2.922 -3.269 -0.337 1.00 0.00 O ATOM 299 CB TRP A 18 0.517 -2.399 -2.459 1.00 0.00 C ATOM 300 CG TRP A 18 1.431 -1.508 -3.237 1.00 0.00 C ATOM 301 CD1 TRP A 18 1.336 -1.258 -4.561 1.00 0.00 C ATOM 302 CD2 TRP A 18 2.581 -0.740 -2.768 1.00 0.00 C ATOM 303 NE1 TRP A 18 2.342 -0.395 -4.941 1.00 0.00 N ATOM 304 CE2 TRP A 18 3.141 -0.043 -3.873 1.00 0.00 C ATOM 305 CE3 TRP A 18 3.209 -0.562 -1.522 1.00 0.00 C ATOM 306 CZ2 TRP A 18 4.260 0.785 -3.750 1.00 0.00 C ATOM 307 CZ3 TRP A 18 4.333 0.266 -1.388 1.00 0.00 C ATOM 308 CH2 TRP A 18 4.860 0.939 -2.497 1.00 0.00 C ATOM 0 H TRP A 18 -0.777 -4.426 -1.988 1.00 0.00 H new ATOM 0 HA TRP A 18 1.996 -3.945 -2.564 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -0.320 -2.683 -3.097 1.00 0.00 H new ATOM 0 HB3 TRP A 18 0.104 -1.832 -1.625 1.00 0.00 H new ATOM 0 HD1 TRP A 18 0.587 -1.671 -5.221 1.00 0.00 H new ATOM 0 HE1 TRP A 18 2.479 -0.058 -5.894 1.00 0.00 H new ATOM 0 HE3 TRP A 18 2.819 -1.072 -0.653 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 4.656 1.300 -4.613 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 4.797 0.386 -0.420 1.00 0.00 H new ATOM 0 HH2 TRP A 18 5.726 1.574 -2.385 1.00 0.00 H new ATOM 319 N LYS A 19 0.829 -3.413 0.483 1.00 0.00 N ATOM 320 CA LYS A 19 1.230 -3.198 1.859 1.00 0.00 C ATOM 321 C LYS A 19 2.568 -3.877 2.120 1.00 0.00 C ATOM 322 O LYS A 19 3.429 -3.316 2.794 1.00 0.00 O ATOM 323 CB LYS A 19 0.155 -3.746 2.793 1.00 0.00 C ATOM 324 CG LYS A 19 0.540 -3.451 4.240 1.00 0.00 C ATOM 325 CD LYS A 19 0.842 -4.760 4.964 1.00 0.00 C ATOM 326 CE LYS A 19 0.446 -4.633 6.432 1.00 0.00 C ATOM 327 NZ LYS A 19 1.096 -5.672 7.246 1.00 0.00 N ATOM 0 H LYS A 19 -0.174 -3.545 0.353 1.00 0.00 H new ATOM 0 HA LYS A 19 1.345 -2.130 2.045 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -0.809 -3.292 2.562 1.00 0.00 H new ATOM 0 HB3 LYS A 19 0.044 -4.820 2.647 1.00 0.00 H new ATOM 0 HG2 LYS A 19 1.412 -2.797 4.269 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -0.271 -2.924 4.743 1.00 0.00 H new ATOM 0 HD2 LYS A 19 0.295 -5.580 4.498 1.00 0.00 H new ATOM 0 HD3 LYS A 19 1.903 -4.997 4.882 1.00 0.00 H new ATOM 0 HE2 LYS A 19 0.726 -3.647 6.804 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -0.637 -4.715 6.529 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 0.810 -5.564 8.240 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 0.809 -6.611 6.904 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 2.129 -5.577 7.170 1.00 0.00 H new ATOM 341 N MET A 20 2.740 -5.088 1.585 1.00 0.00 N ATOM 342 CA MET A 20 3.969 -5.833 1.766 1.00 0.00 C ATOM 343 C MET A 20 5.155 -4.880 1.790 1.00 0.00 C ATOM 344 O MET A 20 6.043 -5.010 2.629 1.00 0.00 O ATOM 345 CB MET A 20 4.117 -6.850 0.637 1.00 0.00 C ATOM 346 CG MET A 20 5.574 -6.905 0.189 1.00 0.00 C ATOM 347 SD MET A 20 5.794 -6.859 -1.607 1.00 0.00 S ATOM 348 CE MET A 20 4.958 -5.294 -1.961 1.00 0.00 C ATOM 0 H MET A 20 2.036 -5.567 1.023 1.00 0.00 H new ATOM 0 HA MET A 20 3.938 -6.365 2.717 1.00 0.00 H new ATOM 0 HB2 MET A 20 3.792 -7.834 0.975 1.00 0.00 H new ATOM 0 HB3 MET A 20 3.478 -6.574 -0.202 1.00 0.00 H new ATOM 0 HG2 MET A 20 6.112 -6.067 0.632 1.00 0.00 H new ATOM 0 HG3 MET A 20 6.029 -7.816 0.577 1.00 0.00 H new ATOM 0 HE1 MET A 20 4.804 -5.199 -3.036 1.00 0.00 H new ATOM 0 HE2 MET A 20 3.994 -5.274 -1.453 1.00 0.00 H new ATOM 0 HE3 MET A 20 5.572 -4.466 -1.608 1.00 0.00 H new ATOM 358 N ARG A 21 5.166 -3.917 0.865 1.00 0.00 N ATOM 359 CA ARG A 21 6.240 -2.948 0.783 1.00 0.00 C ATOM 360 C ARG A 21 5.842 -1.674 1.515 1.00 0.00 C ATOM 361 O ARG A 21 6.635 -1.117 2.271 1.00 0.00 O ATOM 362 CB ARG A 21 6.549 -2.655 -0.682 1.00 0.00 C ATOM 363 CG ARG A 21 7.400 -3.782 -1.259 1.00 0.00 C ATOM 364 CD ARG A 21 7.147 -3.895 -2.759 1.00 0.00 C ATOM 365 NE ARG A 21 7.300 -5.277 -3.216 1.00 0.00 N ATOM 366 CZ ARG A 21 6.729 -5.738 -4.336 1.00 0.00 C ATOM 367 NH1 ARG A 21 5.981 -4.923 -5.093 1.00 0.00 N ATOM 368 NH2 ARG A 21 6.905 -7.016 -4.701 1.00 0.00 N ATOM 0 H ARG A 21 4.436 -3.795 0.163 1.00 0.00 H new ATOM 0 HA ARG A 21 7.135 -3.351 1.256 1.00 0.00 H new ATOM 0 HB2 ARG A 21 5.622 -2.559 -1.248 1.00 0.00 H new ATOM 0 HB3 ARG A 21 7.076 -1.705 -0.770 1.00 0.00 H new ATOM 0 HG2 ARG A 21 8.456 -3.587 -1.071 1.00 0.00 H new ATOM 0 HG3 ARG A 21 7.157 -4.724 -0.767 1.00 0.00 H new ATOM 0 HD2 ARG A 21 6.142 -3.542 -2.989 1.00 0.00 H new ATOM 0 HD3 ARG A 21 7.842 -3.251 -3.298 1.00 0.00 H new ATOM 0 HE ARG A 21 7.866 -5.916 -2.658 1.00 0.00 H new ATOM 0 HH11 ARG A 21 5.846 -3.951 -4.816 1.00 0.00 H new ATOM 0 HH12 ARG A 21 5.547 -5.275 -5.946 1.00 0.00 H new ATOM 0 HH21 ARG A 21 7.474 -7.637 -4.126 1.00 0.00 H new ATOM 0 HH22 ARG A 21 6.470 -7.367 -5.554 1.00 0.00 H new ATOM 382 N ARG A 22 4.610 -1.215 1.290 1.00 0.00 N ATOM 383 CA ARG A 22 4.114 -0.011 1.927 1.00 0.00 C ATOM 384 C ARG A 22 4.089 -0.200 3.437 1.00 0.00 C ATOM 385 O ARG A 22 3.439 0.562 4.149 1.00 0.00 O ATOM 386 CB ARG A 22 2.717 0.304 1.399 1.00 0.00 C ATOM 387 CG ARG A 22 2.231 1.620 1.999 1.00 0.00 C ATOM 388 CD ARG A 22 0.904 1.392 2.718 1.00 0.00 C ATOM 389 NE ARG A 22 1.026 0.335 3.722 1.00 0.00 N ATOM 390 CZ ARG A 22 0.237 0.267 4.803 1.00 0.00 C ATOM 391 NH1 ARG A 22 -0.713 1.191 4.999 1.00 0.00 N ATOM 392 NH2 ARG A 22 0.397 -0.726 5.689 1.00 0.00 N ATOM 0 H ARG A 22 3.940 -1.667 0.667 1.00 0.00 H new ATOM 0 HA ARG A 22 4.773 0.826 1.696 1.00 0.00 H new ATOM 0 HB2 ARG A 22 2.735 0.373 0.311 1.00 0.00 H new ATOM 0 HB3 ARG A 22 2.029 -0.501 1.657 1.00 0.00 H new ATOM 0 HG2 ARG A 22 2.972 2.010 2.696 1.00 0.00 H new ATOM 0 HG3 ARG A 22 2.108 2.366 1.214 1.00 0.00 H new ATOM 0 HD2 ARG A 22 0.582 2.317 3.196 1.00 0.00 H new ATOM 0 HD3 ARG A 22 0.135 1.123 1.993 1.00 0.00 H new ATOM 0 HE ARG A 22 1.742 -0.380 3.594 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -0.836 1.947 4.325 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -1.313 1.139 5.822 1.00 0.00 H new ATOM 0 HH21 ARG A 22 1.120 -1.430 5.541 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -0.204 -0.777 6.512 1.00 0.00 H new ATOM 406 N ASN A 23 4.800 -1.219 3.925 1.00 0.00 N ATOM 407 CA ASN A 23 4.856 -1.500 5.346 1.00 0.00 C ATOM 408 C ASN A 23 6.268 -1.910 5.739 1.00 0.00 C ATOM 409 O ASN A 23 6.482 -2.443 6.825 1.00 0.00 O ATOM 410 CB ASN A 23 3.858 -2.604 5.684 1.00 0.00 C ATOM 411 CG ASN A 23 3.099 -2.278 6.962 1.00 0.00 C ATOM 412 OD1 ASN A 23 2.558 -1.184 7.102 1.00 0.00 O ATOM 413 ND2 ASN A 23 3.059 -3.232 7.895 1.00 0.00 N ATOM 0 H ASN A 23 5.344 -1.861 3.348 1.00 0.00 H new ATOM 0 HA ASN A 23 4.592 -0.604 5.908 1.00 0.00 H new ATOM 0 HB2 ASN A 23 3.155 -2.729 4.861 1.00 0.00 H new ATOM 0 HB3 ASN A 23 4.384 -3.552 5.800 1.00 0.00 H new ATOM 0 HD21 ASN A 23 2.563 -3.068 8.771 1.00 0.00 H new ATOM 0 HD22 ASN A 23 3.524 -4.125 7.732 1.00 0.00 H new ATOM 420 N GLN A 24 7.232 -1.659 4.851 1.00 0.00 N ATOM 421 CA GLN A 24 8.616 -2.003 5.108 1.00 0.00 C ATOM 422 C GLN A 24 9.495 -1.497 3.973 1.00 0.00 C ATOM 423 O GLN A 24 9.856 -0.323 3.941 1.00 0.00 O ATOM 424 CB GLN A 24 8.743 -3.517 5.257 1.00 0.00 C ATOM 425 CG GLN A 24 7.650 -4.202 4.441 1.00 0.00 C ATOM 426 CD GLN A 24 8.170 -5.484 3.807 1.00 0.00 C ATOM 427 OE1 GLN A 24 9.155 -5.462 3.073 1.00 0.00 O ATOM 428 NE2 GLN A 24 7.502 -6.605 4.091 1.00 0.00 N ATOM 0 H GLN A 24 7.070 -1.217 3.946 1.00 0.00 H new ATOM 0 HA GLN A 24 8.946 -1.530 6.033 1.00 0.00 H new ATOM 0 HB2 GLN A 24 9.725 -3.845 4.917 1.00 0.00 H new ATOM 0 HB3 GLN A 24 8.658 -3.798 6.307 1.00 0.00 H new ATOM 0 HG2 GLN A 24 6.799 -4.428 5.083 1.00 0.00 H new ATOM 0 HG3 GLN A 24 7.293 -3.526 3.664 1.00 0.00 H new ATOM 0 HE21 GLN A 24 6.689 -6.572 4.706 1.00 0.00 H new ATOM 0 HE22 GLN A 24 7.805 -7.494 3.692 1.00 0.00 H new ATOM 437 N PHE A 25 9.838 -2.387 3.039 1.00 0.00 N ATOM 438 CA PHE A 25 10.670 -2.025 1.909 1.00 0.00 C ATOM 439 C PHE A 25 10.401 -0.580 1.512 1.00 0.00 C ATOM 440 O PHE A 25 11.324 0.151 1.160 1.00 0.00 O ATOM 441 CB PHE A 25 10.384 -2.969 0.745 1.00 0.00 C ATOM 442 CG PHE A 25 10.823 -2.425 -0.594 1.00 0.00 C ATOM 443 CD1 PHE A 25 10.239 -1.259 -1.102 1.00 0.00 C ATOM 444 CD2 PHE A 25 11.813 -3.089 -1.328 1.00 0.00 C ATOM 445 CE1 PHE A 25 10.645 -0.756 -2.344 1.00 0.00 C ATOM 446 CE2 PHE A 25 12.219 -2.586 -2.570 1.00 0.00 C ATOM 447 CZ PHE A 25 11.635 -1.420 -3.078 1.00 0.00 C ATOM 0 H PHE A 25 9.547 -3.365 3.051 1.00 0.00 H new ATOM 0 HA PHE A 25 11.721 -2.115 2.182 1.00 0.00 H new ATOM 0 HB2 PHE A 25 10.888 -3.919 0.925 1.00 0.00 H new ATOM 0 HB3 PHE A 25 9.315 -3.177 0.711 1.00 0.00 H new ATOM 0 HD1 PHE A 25 9.475 -0.747 -0.536 1.00 0.00 H new ATOM 0 HD2 PHE A 25 12.263 -3.989 -0.936 1.00 0.00 H new ATOM 0 HE1 PHE A 25 10.195 0.144 -2.736 1.00 0.00 H new ATOM 0 HE2 PHE A 25 12.983 -3.098 -3.136 1.00 0.00 H new ATOM 0 HZ PHE A 25 11.948 -1.032 -4.036 1.00 0.00 H new ATOM 457 N TRP A 26 9.132 -0.169 1.569 1.00 0.00 N ATOM 458 CA TRP A 26 8.755 1.185 1.217 1.00 0.00 C ATOM 459 C TRP A 26 9.627 2.179 1.969 1.00 0.00 C ATOM 460 O TRP A 26 10.101 3.155 1.392 1.00 0.00 O ATOM 461 CB TRP A 26 7.280 1.403 1.546 1.00 0.00 C ATOM 462 CG TRP A 26 7.001 1.778 2.966 1.00 0.00 C ATOM 463 CD1 TRP A 26 6.546 0.937 3.920 1.00 0.00 C ATOM 464 CD2 TRP A 26 7.147 3.077 3.617 1.00 0.00 C ATOM 465 NE1 TRP A 26 6.401 1.621 5.108 1.00 0.00 N ATOM 466 CE2 TRP A 26 6.759 2.948 4.977 1.00 0.00 C ATOM 467 CE3 TRP A 26 7.568 4.351 3.196 1.00 0.00 C ATOM 468 CZ2 TRP A 26 6.786 4.021 5.872 1.00 0.00 C ATOM 469 CZ3 TRP A 26 7.599 5.435 4.085 1.00 0.00 C ATOM 470 CH2 TRP A 26 7.210 5.274 5.420 1.00 0.00 C ATOM 0 H TRP A 26 8.354 -0.762 1.857 1.00 0.00 H new ATOM 0 HA TRP A 26 8.904 1.340 0.148 1.00 0.00 H new ATOM 0 HB2 TRP A 26 6.889 2.185 0.895 1.00 0.00 H new ATOM 0 HB3 TRP A 26 6.732 0.490 1.312 1.00 0.00 H new ATOM 0 HD1 TRP A 26 6.329 -0.111 3.774 1.00 0.00 H new ATOM 0 HE1 TRP A 26 6.070 1.199 5.976 1.00 0.00 H new ATOM 0 HE3 TRP A 26 7.873 4.497 2.170 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 6.483 3.884 6.900 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 7.926 6.403 3.736 1.00 0.00 H new ATOM 0 HH2 TRP A 26 7.237 6.114 6.098 1.00 0.00 H new ATOM 481 N VAL A 27 9.840 1.928 3.263 1.00 0.00 N ATOM 482 CA VAL A 27 10.653 2.799 4.088 1.00 0.00 C ATOM 483 C VAL A 27 11.871 3.263 3.302 1.00 0.00 C ATOM 484 O VAL A 27 12.196 4.448 3.299 1.00 0.00 O ATOM 485 CB VAL A 27 11.076 2.054 5.351 1.00 0.00 C ATOM 486 CG1 VAL A 27 9.860 1.368 5.967 1.00 0.00 C ATOM 487 CG2 VAL A 27 12.126 1.006 4.995 1.00 0.00 C ATOM 0 H VAL A 27 9.455 1.122 3.756 1.00 0.00 H new ATOM 0 HA VAL A 27 10.075 3.677 4.377 1.00 0.00 H new ATOM 0 HB VAL A 27 11.496 2.760 6.067 1.00 0.00 H new ATOM 0 HG11 VAL A 27 10.161 0.835 6.869 1.00 0.00 H new ATOM 0 HG12 VAL A 27 9.110 2.117 6.221 1.00 0.00 H new ATOM 0 HG13 VAL A 27 9.440 0.661 5.252 1.00 0.00 H new ATOM 0 HG21 VAL A 27 12.429 0.473 5.897 1.00 0.00 H new ATOM 0 HG22 VAL A 27 11.706 0.299 4.279 1.00 0.00 H new ATOM 0 HG23 VAL A 27 12.994 1.496 4.554 1.00 0.00 H new ATOM 497 N LYS A 28 12.545 2.325 2.633 1.00 0.00 N ATOM 498 CA LYS A 28 13.720 2.643 1.848 1.00 0.00 C ATOM 499 C LYS A 28 13.353 3.615 0.735 1.00 0.00 C ATOM 500 O LYS A 28 14.123 4.518 0.417 1.00 0.00 O ATOM 501 CB LYS A 28 14.309 1.359 1.271 1.00 0.00 C ATOM 502 CG LYS A 28 15.032 0.591 2.374 1.00 0.00 C ATOM 503 CD LYS A 28 16.313 1.330 2.753 1.00 0.00 C ATOM 504 CE LYS A 28 16.297 1.642 4.247 1.00 0.00 C ATOM 505 NZ LYS A 28 17.664 1.749 4.778 1.00 0.00 N ATOM 0 H LYS A 28 12.289 1.338 2.625 1.00 0.00 H new ATOM 0 HA LYS A 28 14.467 3.117 2.484 1.00 0.00 H new ATOM 0 HB2 LYS A 28 13.518 0.743 0.843 1.00 0.00 H new ATOM 0 HB3 LYS A 28 15.002 1.595 0.463 1.00 0.00 H new ATOM 0 HG2 LYS A 28 14.386 0.491 3.246 1.00 0.00 H new ATOM 0 HG3 LYS A 28 15.268 -0.418 2.035 1.00 0.00 H new ATOM 0 HD2 LYS A 28 17.183 0.721 2.507 1.00 0.00 H new ATOM 0 HD3 LYS A 28 16.397 2.253 2.179 1.00 0.00 H new ATOM 0 HE2 LYS A 28 15.761 2.575 4.421 1.00 0.00 H new ATOM 0 HE3 LYS A 28 15.756 0.860 4.780 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 17.626 1.962 5.795 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 18.165 0.850 4.631 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 18.170 2.512 4.284 1.00 0.00 H new ATOM 519 N VAL A 29 12.171 3.427 0.143 1.00 0.00 N ATOM 520 CA VAL A 29 11.707 4.285 -0.929 1.00 0.00 C ATOM 521 C VAL A 29 11.926 5.743 -0.552 1.00 0.00 C ATOM 522 O VAL A 29 11.891 6.620 -1.413 1.00 0.00 O ATOM 523 CB VAL A 29 10.230 4.011 -1.195 1.00 0.00 C ATOM 524 CG1 VAL A 29 9.721 4.967 -2.269 1.00 0.00 C ATOM 525 CG2 VAL A 29 10.058 2.572 -1.673 1.00 0.00 C ATOM 0 H VAL A 29 11.521 2.682 0.396 1.00 0.00 H new ATOM 0 HA VAL A 29 12.271 4.076 -1.838 1.00 0.00 H new ATOM 0 HB VAL A 29 9.662 4.160 -0.277 1.00 0.00 H new ATOM 0 HG11 VAL A 29 8.666 4.772 -2.459 1.00 0.00 H new ATOM 0 HG12 VAL A 29 9.844 5.995 -1.929 1.00 0.00 H new ATOM 0 HG13 VAL A 29 10.289 4.818 -3.187 1.00 0.00 H new ATOM 0 HG21 VAL A 29 9.003 2.375 -1.863 1.00 0.00 H new ATOM 0 HG22 VAL A 29 10.626 2.423 -2.591 1.00 0.00 H new ATOM 0 HG23 VAL A 29 10.422 1.888 -0.906 1.00 0.00 H new ATOM 535 N GLN A 30 12.154 6.001 0.738 1.00 0.00 N ATOM 536 CA GLN A 30 12.377 7.349 1.219 1.00 0.00 C ATOM 537 C GLN A 30 13.871 7.621 1.323 1.00 0.00 C ATOM 538 O GLN A 30 14.334 8.701 0.964 1.00 0.00 O ATOM 539 CB GLN A 30 11.701 7.521 2.577 1.00 0.00 C ATOM 540 CG GLN A 30 12.732 7.340 3.686 1.00 0.00 C ATOM 541 CD GLN A 30 12.061 7.304 5.051 1.00 0.00 C ATOM 542 OE1 GLN A 30 11.672 6.240 5.527 1.00 0.00 O ATOM 543 NE2 GLN A 30 11.924 8.474 5.681 1.00 0.00 N ATOM 0 H GLN A 30 12.187 5.285 1.464 1.00 0.00 H new ATOM 0 HA GLN A 30 11.946 8.065 0.519 1.00 0.00 H new ATOM 0 HB2 GLN A 30 11.247 8.509 2.646 1.00 0.00 H new ATOM 0 HB3 GLN A 30 10.898 6.793 2.690 1.00 0.00 H new ATOM 0 HG2 GLN A 30 13.287 6.416 3.525 1.00 0.00 H new ATOM 0 HG3 GLN A 30 13.454 8.156 3.653 1.00 0.00 H new ATOM 0 HE21 GLN A 30 12.263 9.331 5.244 1.00 0.00 H new ATOM 0 HE22 GLN A 30 11.480 8.510 6.599 1.00 0.00 H new ATOM 552 N ARG A 31 14.625 6.636 1.815 1.00 0.00 N ATOM 553 CA ARG A 31 16.060 6.773 1.964 1.00 0.00 C ATOM 554 C ARG A 31 16.417 8.234 2.197 1.00 0.00 C ATOM 555 O ARG A 31 16.703 8.963 1.249 1.00 0.00 O ATOM 556 CB ARG A 31 16.753 6.239 0.714 1.00 0.00 C ATOM 557 CG ARG A 31 18.241 6.575 0.775 1.00 0.00 C ATOM 558 CD ARG A 31 18.608 7.475 -0.401 1.00 0.00 C ATOM 559 NE ARG A 31 19.898 8.129 -0.179 1.00 0.00 N ATOM 560 CZ ARG A 31 20.255 9.260 -0.803 1.00 0.00 C ATOM 561 NH1 ARG A 31 19.416 9.840 -1.673 1.00 0.00 N ATOM 562 NH2 ARG A 31 21.452 9.811 -0.558 1.00 0.00 N ATOM 0 H ARG A 31 14.256 5.734 2.116 1.00 0.00 H new ATOM 0 HA ARG A 31 16.397 6.196 2.825 1.00 0.00 H new ATOM 0 HB2 ARG A 31 16.615 5.160 0.642 1.00 0.00 H new ATOM 0 HB3 ARG A 31 16.306 6.678 -0.178 1.00 0.00 H new ATOM 0 HG2 ARG A 31 18.474 7.075 1.715 1.00 0.00 H new ATOM 0 HG3 ARG A 31 18.833 5.660 0.745 1.00 0.00 H new ATOM 0 HD2 ARG A 31 18.648 6.885 -1.316 1.00 0.00 H new ATOM 0 HD3 ARG A 31 17.834 8.229 -0.542 1.00 0.00 H new ATOM 0 HE ARG A 31 20.553 7.706 0.478 1.00 0.00 H new ATOM 0 HH11 ARG A 31 18.505 9.420 -1.860 1.00 0.00 H new ATOM 0 HH12 ARG A 31 19.688 10.701 -2.148 1.00 0.00 H new ATOM 0 HH21 ARG A 31 22.091 9.369 0.103 1.00 0.00 H new ATOM 0 HH22 ARG A 31 21.724 10.672 -1.033 1.00 0.00 H new ATOM 576 N GLY A 32 16.401 8.662 3.461 1.00 0.00 N ATOM 577 CA GLY A 32 16.724 10.032 3.805 1.00 0.00 C ATOM 578 C GLY A 32 18.075 10.097 4.504 1.00 0.00 C ATOM 579 O GLY A 32 18.252 10.863 5.448 1.00 0.00 O ATOM 0 H GLY A 32 16.166 8.072 4.259 1.00 0.00 H new ATOM 0 HA2 GLY A 32 16.743 10.645 2.904 1.00 0.00 H new ATOM 0 HA3 GLY A 32 15.951 10.443 4.454 1.00 0.00 H new TER 583 GLY A 32