USER MOD reduce.3.24.130724 H: found=0, std=0, add=299, rem=0, adj=5 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+ -167:sc= 0 (180deg=0) USER MOD Set 1.2: A 23 ASN : amide:sc= -3.48! C(o=-3.5!,f=-3.3!) USER MOD Single : A 4 SER OG : rot -169:sc= 1.36 USER MOD Single : A 5 GLN : amide:sc=-0.00776 K(o=-0.0078,f=-1.7!) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.0411 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 -106:sc= -9.66! (180deg=-15.5!) USER MOD Single : A 24 GLN : amide:sc= -2.17! C(o=-2.2!,f=-2.2!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= -7.11! C(o=-7.1!,f=-9.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -20.231 0.473 4.167 1.00 0.00 N ATOM 2 CA PRO A 1 -19.327 0.957 3.146 1.00 0.00 C ATOM 3 C PRO A 1 -18.221 1.781 3.792 1.00 0.00 C ATOM 4 O PRO A 1 -18.383 2.277 4.904 1.00 0.00 O ATOM 5 CB PRO A 1 -20.194 1.824 2.235 1.00 0.00 C ATOM 6 CG PRO A 1 -21.260 2.358 3.190 1.00 0.00 C ATOM 7 CD PRO A 1 -21.496 1.173 4.124 1.00 0.00 C ATOM 0 H2 PRO A 1 -19.805 0.592 5.086 1.00 0.00 H new ATOM 0 H3 PRO A 1 -20.388 -0.527 4.039 1.00 0.00 H new ATOM 0 HA PRO A 1 -18.843 0.153 2.592 1.00 0.00 H new ATOM 0 HB2 PRO A 1 -19.620 2.630 1.778 1.00 0.00 H new ATOM 0 HB3 PRO A 1 -20.632 1.244 1.423 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -20.914 3.238 3.732 1.00 0.00 H new ATOM 0 HG3 PRO A 1 -22.169 2.645 2.662 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -21.796 1.507 5.117 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -22.291 0.528 3.750 1.00 0.00 H new ATOM 15 N PRO A 2 -17.095 1.924 3.090 1.00 0.00 N ATOM 16 CA PRO A 2 -15.941 2.670 3.543 1.00 0.00 C ATOM 17 C PRO A 2 -16.245 4.161 3.493 1.00 0.00 C ATOM 18 O PRO A 2 -15.368 4.984 3.744 1.00 0.00 O ATOM 19 CB PRO A 2 -14.828 2.305 2.562 1.00 0.00 C ATOM 20 CG PRO A 2 -15.595 2.023 1.271 1.00 0.00 C ATOM 21 CD PRO A 2 -16.871 1.354 1.779 1.00 0.00 C ATOM 0 HA PRO A 2 -15.662 2.436 4.570 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -14.114 3.119 2.439 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -14.264 1.434 2.896 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -15.810 2.938 0.719 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -15.035 1.371 0.601 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -17.712 1.551 1.114 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -16.755 0.272 1.834 1.00 0.00 H new ATOM 29 N LEU A 3 -17.492 4.507 3.166 1.00 0.00 N ATOM 30 CA LEU A 3 -17.905 5.893 3.084 1.00 0.00 C ATOM 31 C LEU A 3 -17.451 6.489 1.759 1.00 0.00 C ATOM 32 O LEU A 3 -17.611 7.685 1.526 1.00 0.00 O ATOM 33 CB LEU A 3 -17.314 6.670 4.256 1.00 0.00 C ATOM 34 CG LEU A 3 -18.418 7.466 4.947 1.00 0.00 C ATOM 35 CD1 LEU A 3 -18.571 6.981 6.385 1.00 0.00 C ATOM 36 CD2 LEU A 3 -18.053 8.948 4.946 1.00 0.00 C ATOM 0 H LEU A 3 -18.230 3.836 2.954 1.00 0.00 H new ATOM 0 HA LEU A 3 -18.992 5.956 3.135 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -16.849 5.984 4.963 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -16.532 7.343 3.903 1.00 0.00 H new ATOM 0 HG LEU A 3 -19.358 7.323 4.414 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -19.359 7.549 6.879 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -18.831 5.923 6.386 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -17.632 7.124 6.919 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -18.841 9.517 5.439 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -17.113 9.092 5.479 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -17.944 9.295 3.919 1.00 0.00 H new ATOM 48 N SER A 4 -16.884 5.650 0.888 1.00 0.00 N ATOM 49 CA SER A 4 -16.412 6.098 -0.407 1.00 0.00 C ATOM 50 C SER A 4 -16.587 4.986 -1.432 1.00 0.00 C ATOM 51 O SER A 4 -17.534 4.208 -1.352 1.00 0.00 O ATOM 52 CB SER A 4 -14.947 6.509 -0.299 1.00 0.00 C ATOM 53 OG SER A 4 -14.623 7.375 -1.364 1.00 0.00 O ATOM 0 H SER A 4 -16.744 4.655 1.065 1.00 0.00 H new ATOM 0 HA SER A 4 -16.994 6.960 -0.733 1.00 0.00 H new ATOM 0 HB2 SER A 4 -14.766 7.005 0.655 1.00 0.00 H new ATOM 0 HB3 SER A 4 -14.308 5.627 -0.326 1.00 0.00 H new ATOM 0 HG SER A 4 -13.651 7.497 -1.403 1.00 0.00 H new ATOM 59 N GLN A 5 -15.668 4.914 -2.398 1.00 0.00 N ATOM 60 CA GLN A 5 -15.725 3.900 -3.432 1.00 0.00 C ATOM 61 C GLN A 5 -14.682 4.194 -4.501 1.00 0.00 C ATOM 62 O GLN A 5 -13.981 3.291 -4.952 1.00 0.00 O ATOM 63 CB GLN A 5 -17.126 3.871 -4.036 1.00 0.00 C ATOM 64 CG GLN A 5 -17.574 5.295 -4.351 1.00 0.00 C ATOM 65 CD GLN A 5 -19.082 5.358 -4.547 1.00 0.00 C ATOM 66 OE1 GLN A 5 -19.763 4.336 -4.478 1.00 0.00 O ATOM 67 NE2 GLN A 5 -19.604 6.562 -4.794 1.00 0.00 N ATOM 0 H GLN A 5 -14.876 5.552 -2.478 1.00 0.00 H new ATOM 0 HA GLN A 5 -15.508 2.922 -3.002 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -17.130 3.268 -4.944 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -17.824 3.404 -3.341 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -17.280 5.961 -3.540 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -17.071 5.648 -5.251 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -18.998 7.381 -4.842 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -20.609 6.663 -4.935 1.00 0.00 H new ATOM 76 N GLU A 6 -14.581 5.462 -4.907 1.00 0.00 N ATOM 77 CA GLU A 6 -13.624 5.864 -5.919 1.00 0.00 C ATOM 78 C GLU A 6 -12.374 5.001 -5.823 1.00 0.00 C ATOM 79 O GLU A 6 -12.164 4.115 -6.648 1.00 0.00 O ATOM 80 CB GLU A 6 -13.279 7.338 -5.732 1.00 0.00 C ATOM 81 CG GLU A 6 -13.543 8.091 -7.033 1.00 0.00 C ATOM 82 CD GLU A 6 -12.960 9.496 -6.976 1.00 0.00 C ATOM 83 OE1 GLU A 6 -13.567 10.334 -6.276 1.00 0.00 O ATOM 84 OE2 GLU A 6 -11.918 9.705 -7.634 1.00 0.00 O ATOM 0 H GLU A 6 -15.155 6.223 -4.545 1.00 0.00 H new ATOM 0 HA GLU A 6 -14.058 5.727 -6.909 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -13.877 7.763 -4.926 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -12.233 7.444 -5.444 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -13.105 7.545 -7.869 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -14.616 8.146 -7.215 1.00 0.00 H new ATOM 91 N THR A 7 -11.542 5.262 -4.812 1.00 0.00 N ATOM 92 CA THR A 7 -10.321 4.506 -4.617 1.00 0.00 C ATOM 93 C THR A 7 -10.617 3.235 -3.834 1.00 0.00 C ATOM 94 O THR A 7 -10.944 2.205 -4.418 1.00 0.00 O ATOM 95 CB THR A 7 -9.302 5.371 -3.879 1.00 0.00 C ATOM 96 OG1 THR A 7 -9.729 6.715 -3.892 1.00 0.00 O ATOM 97 CG2 THR A 7 -7.946 5.262 -4.571 1.00 0.00 C ATOM 0 H THR A 7 -11.700 5.994 -4.119 1.00 0.00 H new ATOM 0 HA THR A 7 -9.907 4.222 -5.585 1.00 0.00 H new ATOM 0 HB THR A 7 -9.213 5.028 -2.848 1.00 0.00 H new ATOM 0 HG1 THR A 7 -9.076 7.270 -3.417 1.00 0.00 H new ATOM 0 HG21 THR A 7 -7.218 5.879 -4.045 1.00 0.00 H new ATOM 0 HG22 THR A 7 -7.615 4.223 -4.562 1.00 0.00 H new ATOM 0 HG23 THR A 7 -8.035 5.605 -5.602 1.00 0.00 H new ATOM 105 N PHE A 8 -10.501 3.310 -2.506 1.00 0.00 N ATOM 106 CA PHE A 8 -10.756 2.168 -1.652 1.00 0.00 C ATOM 107 C PHE A 8 -11.003 0.931 -2.505 1.00 0.00 C ATOM 108 O PHE A 8 -10.241 -0.031 -2.441 1.00 0.00 O ATOM 109 CB PHE A 8 -11.960 2.460 -0.761 1.00 0.00 C ATOM 110 CG PHE A 8 -12.022 3.890 -0.281 1.00 0.00 C ATOM 111 CD1 PHE A 8 -11.974 4.941 -1.204 1.00 0.00 C ATOM 112 CD2 PHE A 8 -12.124 4.165 1.088 1.00 0.00 C ATOM 113 CE1 PHE A 8 -12.029 6.267 -0.759 1.00 0.00 C ATOM 114 CE2 PHE A 8 -12.180 5.491 1.533 1.00 0.00 C ATOM 115 CZ PHE A 8 -12.132 6.542 0.610 1.00 0.00 C ATOM 0 H PHE A 8 -10.231 4.157 -2.006 1.00 0.00 H new ATOM 0 HA PHE A 8 -9.889 1.981 -1.019 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -12.873 2.230 -1.310 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -11.932 1.796 0.103 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -11.894 4.729 -2.260 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -12.159 3.354 1.801 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -11.992 7.078 -1.471 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -12.260 5.703 2.589 1.00 0.00 H new ATOM 0 HZ PHE A 8 -12.174 7.565 0.954 1.00 0.00 H new ATOM 125 N SER A 9 -12.071 0.958 -3.304 1.00 0.00 N ATOM 126 CA SER A 9 -12.410 -0.158 -4.164 1.00 0.00 C ATOM 127 C SER A 9 -11.139 -0.846 -4.643 1.00 0.00 C ATOM 128 O SER A 9 -10.929 -2.026 -4.370 1.00 0.00 O ATOM 129 CB SER A 9 -13.232 0.344 -5.348 1.00 0.00 C ATOM 130 OG SER A 9 -13.774 -0.756 -6.044 1.00 0.00 O ATOM 0 H SER A 9 -12.713 1.748 -3.368 1.00 0.00 H new ATOM 0 HA SER A 9 -13.004 -0.883 -3.607 1.00 0.00 H new ATOM 0 HB2 SER A 9 -14.032 0.997 -4.998 1.00 0.00 H new ATOM 0 HB3 SER A 9 -12.605 0.937 -6.014 1.00 0.00 H new ATOM 0 HG SER A 9 -14.303 -0.434 -6.803 1.00 0.00 H new ATOM 136 N ASP A 10 -10.291 -0.104 -5.358 1.00 0.00 N ATOM 137 CA ASP A 10 -9.047 -0.645 -5.870 1.00 0.00 C ATOM 138 C ASP A 10 -7.911 -0.320 -4.911 1.00 0.00 C ATOM 139 O ASP A 10 -6.926 -1.052 -4.842 1.00 0.00 O ATOM 140 CB ASP A 10 -8.772 -0.063 -7.253 1.00 0.00 C ATOM 141 CG ASP A 10 -9.568 -0.798 -8.321 1.00 0.00 C ATOM 142 OD1 ASP A 10 -10.634 -1.343 -7.960 1.00 0.00 O ATOM 143 OD2 ASP A 10 -9.097 -0.802 -9.479 1.00 0.00 O ATOM 0 H ASP A 10 -10.451 0.876 -5.592 1.00 0.00 H new ATOM 0 HA ASP A 10 -9.124 -1.729 -5.956 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -9.032 0.995 -7.264 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -7.707 -0.132 -7.476 1.00 0.00 H new ATOM 148 N LEU A 11 -8.049 0.782 -4.170 1.00 0.00 N ATOM 149 CA LEU A 11 -7.036 1.198 -3.221 1.00 0.00 C ATOM 150 C LEU A 11 -6.937 0.181 -2.093 1.00 0.00 C ATOM 151 O LEU A 11 -5.929 -0.512 -1.965 1.00 0.00 O ATOM 152 CB LEU A 11 -7.388 2.578 -2.674 1.00 0.00 C ATOM 153 CG LEU A 11 -6.110 3.390 -2.483 1.00 0.00 C ATOM 154 CD1 LEU A 11 -5.512 3.726 -3.847 1.00 0.00 C ATOM 155 CD2 LEU A 11 -6.435 4.682 -1.738 1.00 0.00 C ATOM 0 H LEU A 11 -8.860 1.399 -4.216 1.00 0.00 H new ATOM 0 HA LEU A 11 -6.068 1.255 -3.719 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -8.060 3.093 -3.361 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -7.915 2.481 -1.725 1.00 0.00 H new ATOM 0 HG LEU A 11 -5.392 2.808 -1.905 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -4.599 4.306 -3.711 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -5.280 2.804 -4.380 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -6.229 4.308 -4.425 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -5.523 5.262 -1.601 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -7.153 5.265 -2.316 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -6.862 4.443 -0.764 1.00 0.00 H new ATOM 167 N TRP A 12 -7.987 0.091 -1.272 1.00 0.00 N ATOM 168 CA TRP A 12 -8.009 -0.842 -0.164 1.00 0.00 C ATOM 169 C TRP A 12 -7.601 -2.228 -0.644 1.00 0.00 C ATOM 170 O TRP A 12 -6.898 -2.950 0.059 1.00 0.00 O ATOM 171 CB TRP A 12 -9.406 -0.872 0.447 1.00 0.00 C ATOM 172 CG TRP A 12 -10.121 -2.179 0.322 1.00 0.00 C ATOM 173 CD1 TRP A 12 -11.273 -2.376 -0.355 1.00 0.00 C ATOM 174 CD2 TRP A 12 -9.756 -3.479 0.877 1.00 0.00 C ATOM 175 NE1 TRP A 12 -11.644 -3.701 -0.258 1.00 0.00 N ATOM 176 CE2 TRP A 12 -10.742 -4.428 0.492 1.00 0.00 C ATOM 177 CE3 TRP A 12 -8.694 -3.955 1.665 1.00 0.00 C ATOM 178 CZ2 TRP A 12 -10.679 -5.772 0.868 1.00 0.00 C ATOM 179 CZ3 TRP A 12 -8.620 -5.302 2.048 1.00 0.00 C ATOM 180 CH2 TRP A 12 -9.609 -6.211 1.653 1.00 0.00 C ATOM 0 H TRP A 12 -8.830 0.658 -1.362 1.00 0.00 H new ATOM 0 HA TRP A 12 -7.299 -0.521 0.598 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -9.330 -0.616 1.504 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -10.010 -0.098 -0.026 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -11.820 -1.613 -0.890 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -12.481 -4.095 -0.687 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -7.921 -3.271 1.981 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -11.448 -6.463 0.556 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -7.792 -5.641 2.653 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -9.545 -7.246 1.953 1.00 0.00 H new ATOM 191 N LYS A 13 -8.044 -2.598 -1.848 1.00 0.00 N ATOM 192 CA LYS A 13 -7.723 -3.893 -2.415 1.00 0.00 C ATOM 193 C LYS A 13 -6.259 -3.929 -2.828 1.00 0.00 C ATOM 194 O LYS A 13 -5.622 -4.978 -2.776 1.00 0.00 O ATOM 195 CB LYS A 13 -8.630 -4.161 -3.612 1.00 0.00 C ATOM 196 CG LYS A 13 -8.787 -5.667 -3.803 1.00 0.00 C ATOM 197 CD LYS A 13 -8.899 -5.984 -5.291 1.00 0.00 C ATOM 198 CE LYS A 13 -9.824 -7.181 -5.489 1.00 0.00 C ATOM 199 NZ LYS A 13 -10.266 -7.281 -6.889 1.00 0.00 N ATOM 0 H LYS A 13 -8.627 -2.011 -2.444 1.00 0.00 H new ATOM 0 HA LYS A 13 -7.887 -4.671 -1.669 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -9.605 -3.700 -3.454 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -8.207 -3.712 -4.510 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -7.933 -6.190 -3.373 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -9.674 -6.020 -3.278 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -9.286 -5.119 -5.830 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -7.913 -6.201 -5.703 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -9.307 -8.096 -5.201 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -10.692 -7.086 -4.836 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -10.894 -8.103 -6.997 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -10.779 -6.416 -7.154 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -9.438 -7.395 -7.507 1.00 0.00 H new ATOM 213 N LEU A 14 -5.725 -2.776 -3.240 1.00 0.00 N ATOM 214 CA LEU A 14 -4.341 -2.681 -3.660 1.00 0.00 C ATOM 215 C LEU A 14 -3.423 -2.981 -2.484 1.00 0.00 C ATOM 216 O LEU A 14 -2.490 -3.771 -2.609 1.00 0.00 O ATOM 217 CB LEU A 14 -4.073 -1.284 -4.212 1.00 0.00 C ATOM 218 CG LEU A 14 -3.953 -1.352 -5.732 1.00 0.00 C ATOM 219 CD1 LEU A 14 -2.487 -1.523 -6.119 1.00 0.00 C ATOM 220 CD2 LEU A 14 -4.759 -2.538 -6.253 1.00 0.00 C ATOM 0 H LEU A 14 -6.240 -1.897 -3.289 1.00 0.00 H new ATOM 0 HA LEU A 14 -4.144 -3.412 -4.444 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.881 -0.609 -3.930 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.156 -0.881 -3.782 1.00 0.00 H new ATOM 0 HG LEU A 14 -4.339 -0.431 -6.169 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -2.401 -1.572 -7.204 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -1.911 -0.676 -5.747 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -2.101 -2.444 -5.683 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -4.674 -2.587 -7.339 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -4.374 -3.460 -5.817 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.806 -2.416 -5.977 1.00 0.00 H new ATOM 232 N LEU A 15 -3.690 -2.348 -1.339 1.00 0.00 N ATOM 233 CA LEU A 15 -2.889 -2.550 -0.148 1.00 0.00 C ATOM 234 C LEU A 15 -2.910 -4.020 0.245 1.00 0.00 C ATOM 235 O LEU A 15 -2.068 -4.470 1.019 1.00 0.00 O ATOM 236 CB LEU A 15 -3.431 -1.680 0.982 1.00 0.00 C ATOM 237 CG LEU A 15 -2.788 -0.299 0.914 1.00 0.00 C ATOM 238 CD1 LEU A 15 -3.515 0.650 1.863 1.00 0.00 C ATOM 239 CD2 LEU A 15 -1.321 -0.400 1.321 1.00 0.00 C ATOM 0 H LEU A 15 -4.460 -1.690 -1.220 1.00 0.00 H new ATOM 0 HA LEU A 15 -1.856 -2.263 -0.347 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -4.514 -1.593 0.900 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -3.220 -2.144 1.946 1.00 0.00 H new ATOM 0 HG LEU A 15 -2.857 0.083 -0.104 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -3.055 1.637 1.814 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -4.563 0.723 1.572 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -3.447 0.268 2.882 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.861 0.587 1.272 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -1.251 -0.783 2.339 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -0.801 -1.076 0.643 1.00 0.00 H new ATOM 251 N LYS A 16 -3.876 -4.770 -0.291 1.00 0.00 N ATOM 252 CA LYS A 16 -4.000 -6.183 0.007 1.00 0.00 C ATOM 253 C LYS A 16 -2.774 -6.928 -0.500 1.00 0.00 C ATOM 254 O LYS A 16 -2.773 -8.156 -0.563 1.00 0.00 O ATOM 255 CB LYS A 16 -5.270 -6.728 -0.639 1.00 0.00 C ATOM 256 CG LYS A 16 -5.784 -7.914 0.173 1.00 0.00 C ATOM 257 CD LYS A 16 -7.121 -8.381 -0.398 1.00 0.00 C ATOM 258 CE LYS A 16 -7.143 -9.905 -0.458 1.00 0.00 C ATOM 259 NZ LYS A 16 -6.525 -10.393 -1.701 1.00 0.00 N ATOM 0 H LYS A 16 -4.582 -4.413 -0.935 1.00 0.00 H new ATOM 0 HA LYS A 16 -4.066 -6.326 1.086 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -6.030 -5.949 -0.686 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -5.066 -7.036 -1.664 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -5.060 -8.728 0.145 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -5.903 -7.629 1.218 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -7.940 -8.019 0.223 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -7.268 -7.965 -1.395 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -6.612 -10.314 0.401 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -8.172 -10.260 -0.395 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -6.552 -11.433 -1.718 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -7.048 -10.020 -2.519 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -5.537 -10.072 -1.747 1.00 0.00 H new ATOM 273 N LYS A 17 -1.728 -6.183 -0.863 1.00 0.00 N ATOM 274 CA LYS A 17 -0.504 -6.777 -1.362 1.00 0.00 C ATOM 275 C LYS A 17 0.603 -5.733 -1.394 1.00 0.00 C ATOM 276 O LYS A 17 1.782 -6.076 -1.445 1.00 0.00 O ATOM 277 CB LYS A 17 -0.748 -7.348 -2.756 1.00 0.00 C ATOM 278 CG LYS A 17 -0.580 -6.243 -3.795 1.00 0.00 C ATOM 279 CD LYS A 17 0.880 -5.801 -3.836 1.00 0.00 C ATOM 280 CE LYS A 17 1.336 -5.686 -5.288 1.00 0.00 C ATOM 281 NZ LYS A 17 2.606 -4.950 -5.386 1.00 0.00 N ATOM 0 H LYS A 17 -1.713 -5.164 -0.817 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.193 -7.586 -0.701 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -0.048 -8.159 -2.956 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -1.751 -7.770 -2.817 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -0.890 -6.602 -4.776 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -1.221 -5.396 -3.548 1.00 0.00 H new ATOM 0 HD2 LYS A 17 0.995 -4.842 -3.330 1.00 0.00 H new ATOM 0 HD3 LYS A 17 1.504 -6.519 -3.304 1.00 0.00 H new ATOM 0 HE2 LYS A 17 1.455 -6.682 -5.715 1.00 0.00 H new ATOM 0 HE3 LYS A 17 0.571 -5.177 -5.874 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 2.894 -4.886 -6.383 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 2.483 -3.993 -4.999 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 3.340 -5.451 -4.845 1.00 0.00 H new ATOM 295 N TRP A 18 0.222 -4.454 -1.364 1.00 0.00 N ATOM 296 CA TRP A 18 1.185 -3.371 -1.388 1.00 0.00 C ATOM 297 C TRP A 18 1.589 -3.005 0.033 1.00 0.00 C ATOM 298 O TRP A 18 2.771 -2.830 0.320 1.00 0.00 O ATOM 299 CB TRP A 18 0.578 -2.168 -2.105 1.00 0.00 C ATOM 300 CG TRP A 18 1.464 -1.532 -3.127 1.00 0.00 C ATOM 301 CD1 TRP A 18 1.167 -1.392 -4.438 1.00 0.00 C ATOM 302 CD2 TRP A 18 2.790 -0.946 -2.954 1.00 0.00 C ATOM 303 NE1 TRP A 18 2.212 -0.764 -5.083 1.00 0.00 N ATOM 304 CE2 TRP A 18 3.241 -0.466 -4.213 1.00 0.00 C ATOM 305 CE3 TRP A 18 3.659 -0.772 -1.862 1.00 0.00 C ATOM 306 CZ2 TRP A 18 4.483 0.153 -4.381 1.00 0.00 C ATOM 307 CZ3 TRP A 18 4.907 -0.152 -2.019 1.00 0.00 C ATOM 308 CH2 TRP A 18 5.321 0.310 -3.274 1.00 0.00 C ATOM 0 H TRP A 18 -0.751 -4.151 -1.323 1.00 0.00 H new ATOM 0 HA TRP A 18 2.078 -3.687 -1.927 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -0.346 -2.481 -2.591 1.00 0.00 H new ATOM 0 HB3 TRP A 18 0.309 -1.418 -1.361 1.00 0.00 H new ATOM 0 HD1 TRP A 18 0.252 -1.721 -4.908 1.00 0.00 H new ATOM 0 HE1 TRP A 18 2.223 -0.547 -6.080 1.00 0.00 H new ATOM 0 HE3 TRP A 18 3.360 -1.122 -0.885 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 4.791 0.505 -5.354 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 5.555 -0.030 -1.164 1.00 0.00 H new ATOM 0 HH2 TRP A 18 6.284 0.786 -3.386 1.00 0.00 H new ATOM 319 N LYS A 19 0.602 -2.890 0.925 1.00 0.00 N ATOM 320 CA LYS A 19 0.860 -2.547 2.309 1.00 0.00 C ATOM 321 C LYS A 19 2.142 -3.218 2.779 1.00 0.00 C ATOM 322 O LYS A 19 3.051 -2.551 3.270 1.00 0.00 O ATOM 323 CB LYS A 19 -0.324 -2.981 3.169 1.00 0.00 C ATOM 324 CG LYS A 19 -0.478 -2.019 4.343 1.00 0.00 C ATOM 325 CD LYS A 19 -0.996 -2.779 5.560 1.00 0.00 C ATOM 326 CE LYS A 19 -0.121 -2.462 6.769 1.00 0.00 C ATOM 327 NZ LYS A 19 0.629 -3.650 7.204 1.00 0.00 N ATOM 0 H LYS A 19 -0.384 -3.032 0.704 1.00 0.00 H new ATOM 0 HA LYS A 19 0.985 -1.468 2.402 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -1.236 -2.993 2.572 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -0.169 -3.996 3.534 1.00 0.00 H new ATOM 0 HG2 LYS A 19 0.480 -1.553 4.573 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -1.168 -1.217 4.081 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -2.030 -2.500 5.763 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -0.988 -3.851 5.363 1.00 0.00 H new ATOM 0 HE2 LYS A 19 0.574 -1.660 6.519 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -0.743 -2.101 7.588 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 1.040 -3.476 8.144 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -0.013 -4.467 7.252 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 1.391 -3.848 6.524 1.00 0.00 H new ATOM 341 N MET A 20 2.216 -4.542 2.627 1.00 0.00 N ATOM 342 CA MET A 20 3.385 -5.293 3.038 1.00 0.00 C ATOM 343 C MET A 20 4.637 -4.449 2.846 1.00 0.00 C ATOM 344 O MET A 20 5.470 -4.357 3.744 1.00 0.00 O ATOM 345 CB MET A 20 3.472 -6.581 2.224 1.00 0.00 C ATOM 346 CG MET A 20 2.861 -6.354 0.844 1.00 0.00 C ATOM 347 SD MET A 20 3.910 -6.904 -0.524 1.00 0.00 S ATOM 348 CE MET A 20 4.190 -5.309 -1.333 1.00 0.00 C ATOM 0 H MET A 20 1.473 -5.110 2.220 1.00 0.00 H new ATOM 0 HA MET A 20 3.303 -5.549 4.094 1.00 0.00 H new ATOM 0 HB2 MET A 20 4.512 -6.892 2.126 1.00 0.00 H new ATOM 0 HB3 MET A 20 2.946 -7.385 2.739 1.00 0.00 H new ATOM 0 HG2 MET A 20 1.907 -6.878 0.790 1.00 0.00 H new ATOM 0 HG3 MET A 20 2.649 -5.292 0.722 1.00 0.00 H new ATOM 0 HE1 MET A 20 3.603 -5.258 -2.250 1.00 0.00 H new ATOM 0 HE2 MET A 20 3.888 -4.504 -0.664 1.00 0.00 H new ATOM 0 HE3 MET A 20 5.248 -5.204 -1.573 1.00 0.00 H new ATOM 358 N ARG A 21 4.767 -3.832 1.669 1.00 0.00 N ATOM 359 CA ARG A 21 5.914 -3.001 1.364 1.00 0.00 C ATOM 360 C ARG A 21 5.586 -1.543 1.655 1.00 0.00 C ATOM 361 O ARG A 21 6.440 -0.795 2.125 1.00 0.00 O ATOM 362 CB ARG A 21 6.300 -3.186 -0.100 1.00 0.00 C ATOM 363 CG ARG A 21 7.320 -4.314 -0.219 1.00 0.00 C ATOM 364 CD ARG A 21 6.990 -5.406 0.795 1.00 0.00 C ATOM 365 NE ARG A 21 8.007 -6.458 0.783 1.00 0.00 N ATOM 366 CZ ARG A 21 8.002 -7.462 -0.105 1.00 0.00 C ATOM 367 NH1 ARG A 21 7.039 -7.530 -1.034 1.00 0.00 N ATOM 368 NH2 ARG A 21 8.961 -8.397 -0.065 1.00 0.00 N ATOM 0 H ARG A 21 4.084 -3.898 0.914 1.00 0.00 H new ATOM 0 HA ARG A 21 6.758 -3.295 1.988 1.00 0.00 H new ATOM 0 HB2 ARG A 21 5.416 -3.417 -0.694 1.00 0.00 H new ATOM 0 HB3 ARG A 21 6.717 -2.261 -0.497 1.00 0.00 H new ATOM 0 HG2 ARG A 21 7.308 -4.725 -1.229 1.00 0.00 H new ATOM 0 HG3 ARG A 21 8.325 -3.930 -0.043 1.00 0.00 H new ATOM 0 HD2 ARG A 21 6.922 -4.972 1.793 1.00 0.00 H new ATOM 0 HD3 ARG A 21 6.015 -5.836 0.567 1.00 0.00 H new ATOM 0 HE ARG A 21 8.751 -6.426 1.480 1.00 0.00 H new ATOM 0 HH11 ARG A 21 6.310 -6.818 -1.066 1.00 0.00 H new ATOM 0 HH12 ARG A 21 7.035 -8.294 -1.710 1.00 0.00 H new ATOM 0 HH21 ARG A 21 9.695 -8.345 0.641 1.00 0.00 H new ATOM 0 HH22 ARG A 21 8.957 -9.161 -0.741 1.00 0.00 H new ATOM 382 N ARG A 22 4.344 -1.141 1.375 1.00 0.00 N ATOM 383 CA ARG A 22 3.910 0.222 1.606 1.00 0.00 C ATOM 384 C ARG A 22 3.789 0.477 3.102 1.00 0.00 C ATOM 385 O ARG A 22 3.113 1.414 3.521 1.00 0.00 O ATOM 386 CB ARG A 22 2.573 0.454 0.909 1.00 0.00 C ATOM 387 CG ARG A 22 2.756 1.470 -0.216 1.00 0.00 C ATOM 388 CD ARG A 22 2.834 2.875 0.375 1.00 0.00 C ATOM 389 NE ARG A 22 4.221 3.329 0.468 1.00 0.00 N ATOM 390 CZ ARG A 22 4.578 4.611 0.308 1.00 0.00 C ATOM 391 NH1 ARG A 22 3.645 5.539 0.052 1.00 0.00 N ATOM 392 NH2 ARG A 22 5.866 4.966 0.404 1.00 0.00 N ATOM 0 H ARG A 22 3.624 -1.750 0.986 1.00 0.00 H new ATOM 0 HA ARG A 22 4.644 0.916 1.196 1.00 0.00 H new ATOM 0 HB2 ARG A 22 2.192 -0.485 0.507 1.00 0.00 H new ATOM 0 HB3 ARG A 22 1.835 0.817 1.625 1.00 0.00 H new ATOM 0 HG2 ARG A 22 3.664 1.249 -0.776 1.00 0.00 H new ATOM 0 HG3 ARG A 22 1.925 1.405 -0.918 1.00 0.00 H new ATOM 0 HD2 ARG A 22 2.262 3.566 -0.244 1.00 0.00 H new ATOM 0 HD3 ARG A 22 2.378 2.883 1.365 1.00 0.00 H new ATOM 0 HE ARG A 22 4.948 2.641 0.663 1.00 0.00 H new ATOM 0 HH11 ARG A 22 2.664 5.269 -0.021 1.00 0.00 H new ATOM 0 HH12 ARG A 22 3.916 6.515 -0.070 1.00 0.00 H new ATOM 0 HH21 ARG A 22 6.576 4.260 0.599 1.00 0.00 H new ATOM 0 HH22 ARG A 22 6.136 5.942 0.282 1.00 0.00 H new ATOM 406 N ASN A 23 4.448 -0.359 3.908 1.00 0.00 N ATOM 407 CA ASN A 23 4.411 -0.217 5.349 1.00 0.00 C ATOM 408 C ASN A 23 5.759 -0.598 5.943 1.00 0.00 C ATOM 409 O ASN A 23 5.867 -0.835 7.145 1.00 0.00 O ATOM 410 CB ASN A 23 3.302 -1.098 5.917 1.00 0.00 C ATOM 411 CG ASN A 23 2.496 -0.349 6.968 1.00 0.00 C ATOM 412 OD1 ASN A 23 2.199 0.832 6.800 1.00 0.00 O ATOM 413 ND2 ASN A 23 2.142 -1.038 8.055 1.00 0.00 N ATOM 0 H ASN A 23 5.013 -1.141 3.577 1.00 0.00 H new ATOM 0 HA ASN A 23 4.204 0.821 5.609 1.00 0.00 H new ATOM 0 HB2 ASN A 23 2.643 -1.424 5.112 1.00 0.00 H new ATOM 0 HB3 ASN A 23 3.735 -1.996 6.357 1.00 0.00 H new ATOM 0 HD21 ASN A 23 1.601 -0.586 8.792 1.00 0.00 H new ATOM 0 HD22 ASN A 23 2.412 -2.017 8.149 1.00 0.00 H new ATOM 420 N GLN A 24 6.790 -0.656 5.098 1.00 0.00 N ATOM 421 CA GLN A 24 8.124 -1.008 5.542 1.00 0.00 C ATOM 422 C GLN A 24 9.118 -0.804 4.407 1.00 0.00 C ATOM 423 O GLN A 24 9.540 0.320 4.144 1.00 0.00 O ATOM 424 CB GLN A 24 8.134 -2.459 6.015 1.00 0.00 C ATOM 425 CG GLN A 24 7.092 -3.256 5.237 1.00 0.00 C ATOM 426 CD GLN A 24 7.174 -4.737 5.578 1.00 0.00 C ATOM 427 OE1 GLN A 24 8.101 -5.423 5.153 1.00 0.00 O ATOM 428 NE2 GLN A 24 6.201 -5.228 6.349 1.00 0.00 N ATOM 0 H GLN A 24 6.718 -0.461 4.099 1.00 0.00 H new ATOM 0 HA GLN A 24 8.416 -0.366 6.373 1.00 0.00 H new ATOM 0 HB2 GLN A 24 9.123 -2.893 5.869 1.00 0.00 H new ATOM 0 HB3 GLN A 24 7.920 -2.506 7.083 1.00 0.00 H new ATOM 0 HG2 GLN A 24 6.095 -2.881 5.467 1.00 0.00 H new ATOM 0 HG3 GLN A 24 7.246 -3.116 4.167 1.00 0.00 H new ATOM 0 HE21 GLN A 24 5.453 -4.617 6.677 1.00 0.00 H new ATOM 0 HE22 GLN A 24 6.206 -6.214 6.610 1.00 0.00 H new ATOM 437 N PHE A 25 9.490 -1.895 3.734 1.00 0.00 N ATOM 438 CA PHE A 25 10.430 -1.827 2.632 1.00 0.00 C ATOM 439 C PHE A 25 10.328 -0.471 1.948 1.00 0.00 C ATOM 440 O PHE A 25 11.343 0.158 1.658 1.00 0.00 O ATOM 441 CB PHE A 25 10.137 -2.955 1.646 1.00 0.00 C ATOM 442 CG PHE A 25 10.728 -2.725 0.276 1.00 0.00 C ATOM 443 CD1 PHE A 25 10.300 -1.640 -0.498 1.00 0.00 C ATOM 444 CD2 PHE A 25 11.702 -3.599 -0.222 1.00 0.00 C ATOM 445 CE1 PHE A 25 10.846 -1.428 -1.770 1.00 0.00 C ATOM 446 CE2 PHE A 25 12.248 -3.387 -1.494 1.00 0.00 C ATOM 447 CZ PHE A 25 11.820 -2.302 -2.267 1.00 0.00 C ATOM 0 H PHE A 25 9.149 -2.834 3.940 1.00 0.00 H new ATOM 0 HA PHE A 25 11.446 -1.945 3.008 1.00 0.00 H new ATOM 0 HB2 PHE A 25 10.527 -3.890 2.049 1.00 0.00 H new ATOM 0 HB3 PHE A 25 9.058 -3.074 1.552 1.00 0.00 H new ATOM 0 HD1 PHE A 25 9.548 -0.966 -0.114 1.00 0.00 H new ATOM 0 HD2 PHE A 25 12.032 -4.436 0.375 1.00 0.00 H new ATOM 0 HE1 PHE A 25 10.516 -0.591 -2.367 1.00 0.00 H new ATOM 0 HE2 PHE A 25 12.999 -4.061 -1.878 1.00 0.00 H new ATOM 0 HZ PHE A 25 12.241 -2.139 -3.248 1.00 0.00 H new ATOM 457 N TRP A 26 9.098 -0.021 1.691 1.00 0.00 N ATOM 458 CA TRP A 26 8.875 1.257 1.045 1.00 0.00 C ATOM 459 C TRP A 26 9.754 2.321 1.684 1.00 0.00 C ATOM 460 O TRP A 26 10.360 3.132 0.986 1.00 0.00 O ATOM 461 CB TRP A 26 7.400 1.633 1.159 1.00 0.00 C ATOM 462 CG TRP A 26 6.994 2.189 2.486 1.00 0.00 C ATOM 463 CD1 TRP A 26 6.293 1.523 3.429 1.00 0.00 C ATOM 464 CD2 TRP A 26 7.248 3.516 3.040 1.00 0.00 C ATOM 465 NE1 TRP A 26 6.097 2.341 4.522 1.00 0.00 N ATOM 466 CE2 TRP A 26 6.666 3.584 4.335 1.00 0.00 C ATOM 467 CE3 TRP A 26 7.910 4.669 2.582 1.00 0.00 C ATOM 468 CZ2 TRP A 26 6.736 4.731 5.131 1.00 0.00 C ATOM 469 CZ3 TRP A 26 7.986 5.825 3.372 1.00 0.00 C ATOM 470 CH2 TRP A 26 7.402 5.859 4.644 1.00 0.00 C ATOM 0 H TRP A 26 8.245 -0.530 1.924 1.00 0.00 H new ATOM 0 HA TRP A 26 9.138 1.185 -0.010 1.00 0.00 H new ATOM 0 HB2 TRP A 26 7.166 2.366 0.387 1.00 0.00 H new ATOM 0 HB3 TRP A 26 6.797 0.749 0.952 1.00 0.00 H new ATOM 0 HD1 TRP A 26 5.940 0.506 3.341 1.00 0.00 H new ATOM 0 HE1 TRP A 26 5.594 2.062 5.364 1.00 0.00 H new ATOM 0 HE3 TRP A 26 8.368 4.664 1.604 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 6.281 4.745 6.110 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 8.500 6.697 2.996 1.00 0.00 H new ATOM 0 HH2 TRP A 26 7.466 6.753 5.246 1.00 0.00 H new ATOM 481 N VAL A 27 9.823 2.317 3.018 1.00 0.00 N ATOM 482 CA VAL A 27 10.627 3.280 3.745 1.00 0.00 C ATOM 483 C VAL A 27 11.949 3.497 3.023 1.00 0.00 C ATOM 484 O VAL A 27 12.358 4.634 2.802 1.00 0.00 O ATOM 485 CB VAL A 27 10.862 2.774 5.165 1.00 0.00 C ATOM 486 CG1 VAL A 27 9.534 2.340 5.778 1.00 0.00 C ATOM 487 CG2 VAL A 27 11.819 1.586 5.130 1.00 0.00 C ATOM 0 H VAL A 27 9.327 1.652 3.611 1.00 0.00 H new ATOM 0 HA VAL A 27 10.103 4.235 3.795 1.00 0.00 H new ATOM 0 HB VAL A 27 11.296 3.572 5.767 1.00 0.00 H new ATOM 0 HG11 VAL A 27 9.702 1.979 6.792 1.00 0.00 H new ATOM 0 HG12 VAL A 27 8.851 3.189 5.804 1.00 0.00 H new ATOM 0 HG13 VAL A 27 9.099 1.542 5.176 1.00 0.00 H new ATOM 0 HG21 VAL A 27 11.987 1.224 6.144 1.00 0.00 H new ATOM 0 HG22 VAL A 27 11.386 0.788 4.527 1.00 0.00 H new ATOM 0 HG23 VAL A 27 12.768 1.896 4.693 1.00 0.00 H new ATOM 497 N LYS A 28 12.617 2.401 2.655 1.00 0.00 N ATOM 498 CA LYS A 28 13.887 2.479 1.961 1.00 0.00 C ATOM 499 C LYS A 28 13.717 3.240 0.654 1.00 0.00 C ATOM 500 O LYS A 28 14.608 3.979 0.242 1.00 0.00 O ATOM 501 CB LYS A 28 14.411 1.070 1.701 1.00 0.00 C ATOM 502 CG LYS A 28 14.941 0.477 3.004 1.00 0.00 C ATOM 503 CD LYS A 28 16.267 1.142 3.364 1.00 0.00 C ATOM 504 CE LYS A 28 17.190 0.117 4.017 1.00 0.00 C ATOM 505 NZ LYS A 28 18.158 0.772 4.909 1.00 0.00 N ATOM 0 H LYS A 28 12.291 1.451 2.831 1.00 0.00 H new ATOM 0 HA LYS A 28 14.609 3.014 2.578 1.00 0.00 H new ATOM 0 HB2 LYS A 28 13.615 0.442 1.300 1.00 0.00 H new ATOM 0 HB3 LYS A 28 15.203 1.097 0.952 1.00 0.00 H new ATOM 0 HG2 LYS A 28 14.217 0.627 3.805 1.00 0.00 H new ATOM 0 HG3 LYS A 28 15.079 -0.599 2.897 1.00 0.00 H new ATOM 0 HD2 LYS A 28 16.736 1.551 2.469 1.00 0.00 H new ATOM 0 HD3 LYS A 28 16.095 1.977 4.043 1.00 0.00 H new ATOM 0 HE2 LYS A 28 16.598 -0.602 4.583 1.00 0.00 H new ATOM 0 HE3 LYS A 28 17.721 -0.442 3.247 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 18.774 0.054 5.341 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 18.737 1.441 4.362 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 17.649 1.286 5.656 1.00 0.00 H new ATOM 519 N VAL A 29 12.567 3.057 0.001 1.00 0.00 N ATOM 520 CA VAL A 29 12.285 3.725 -1.254 1.00 0.00 C ATOM 521 C VAL A 29 12.643 5.200 -1.144 1.00 0.00 C ATOM 522 O VAL A 29 12.771 5.887 -2.155 1.00 0.00 O ATOM 523 CB VAL A 29 10.809 3.551 -1.602 1.00 0.00 C ATOM 524 CG1 VAL A 29 10.484 4.355 -2.857 1.00 0.00 C ATOM 525 CG2 VAL A 29 10.518 2.074 -1.854 1.00 0.00 C ATOM 0 H VAL A 29 11.818 2.447 0.329 1.00 0.00 H new ATOM 0 HA VAL A 29 12.886 3.284 -2.049 1.00 0.00 H new ATOM 0 HB VAL A 29 10.195 3.907 -0.774 1.00 0.00 H new ATOM 0 HG11 VAL A 29 9.430 4.231 -3.106 1.00 0.00 H new ATOM 0 HG12 VAL A 29 10.693 5.410 -2.678 1.00 0.00 H new ATOM 0 HG13 VAL A 29 11.097 4.000 -3.686 1.00 0.00 H new ATOM 0 HG21 VAL A 29 9.464 1.948 -2.103 1.00 0.00 H new ATOM 0 HG22 VAL A 29 11.131 1.718 -2.682 1.00 0.00 H new ATOM 0 HG23 VAL A 29 10.750 1.499 -0.957 1.00 0.00 H new ATOM 535 N GLN A 30 12.804 5.687 0.089 1.00 0.00 N ATOM 536 CA GLN A 30 13.145 7.076 0.324 1.00 0.00 C ATOM 537 C GLN A 30 14.639 7.204 0.583 1.00 0.00 C ATOM 538 O GLN A 30 15.268 8.163 0.140 1.00 0.00 O ATOM 539 CB GLN A 30 12.343 7.601 1.511 1.00 0.00 C ATOM 540 CG GLN A 30 13.166 7.449 2.788 1.00 0.00 C ATOM 541 CD GLN A 30 14.195 8.564 2.906 1.00 0.00 C ATOM 542 OE1 GLN A 30 14.246 9.457 2.062 1.00 0.00 O ATOM 543 NE2 GLN A 30 15.018 8.510 3.956 1.00 0.00 N ATOM 0 H GLN A 30 12.701 5.130 0.938 1.00 0.00 H new ATOM 0 HA GLN A 30 12.898 7.670 -0.556 1.00 0.00 H new ATOM 0 HB2 GLN A 30 12.085 8.648 1.354 1.00 0.00 H new ATOM 0 HB3 GLN A 30 11.406 7.052 1.602 1.00 0.00 H new ATOM 0 HG2 GLN A 30 12.506 7.465 3.655 1.00 0.00 H new ATOM 0 HG3 GLN A 30 13.670 6.482 2.788 1.00 0.00 H new ATOM 0 HE21 GLN A 30 14.936 7.748 4.630 1.00 0.00 H new ATOM 0 HE22 GLN A 30 15.729 9.230 4.085 1.00 0.00 H new ATOM 552 N ARG A 31 15.208 6.234 1.302 1.00 0.00 N ATOM 553 CA ARG A 31 16.622 6.243 1.616 1.00 0.00 C ATOM 554 C ARG A 31 17.139 7.674 1.626 1.00 0.00 C ATOM 555 O ARG A 31 17.031 8.369 2.634 1.00 0.00 O ATOM 556 CB ARG A 31 17.376 5.403 0.589 1.00 0.00 C ATOM 557 CG ARG A 31 18.877 5.623 0.755 1.00 0.00 C ATOM 558 CD ARG A 31 19.597 4.279 0.697 1.00 0.00 C ATOM 559 NE ARG A 31 21.048 4.458 0.761 1.00 0.00 N ATOM 560 CZ ARG A 31 21.757 4.998 -0.240 1.00 0.00 C ATOM 561 NH1 ARG A 31 21.139 5.402 -1.358 1.00 0.00 N ATOM 562 NH2 ARG A 31 23.085 5.134 -0.122 1.00 0.00 N ATOM 0 H ARG A 31 14.700 5.432 1.676 1.00 0.00 H new ATOM 0 HA ARG A 31 16.781 5.813 2.605 1.00 0.00 H new ATOM 0 HB2 ARG A 31 17.136 4.348 0.719 1.00 0.00 H new ATOM 0 HB3 ARG A 31 17.067 5.678 -0.419 1.00 0.00 H new ATOM 0 HG2 ARG A 31 19.248 6.281 -0.031 1.00 0.00 H new ATOM 0 HG3 ARG A 31 19.080 6.116 1.706 1.00 0.00 H new ATOM 0 HD2 ARG A 31 19.268 3.650 1.524 1.00 0.00 H new ATOM 0 HD3 ARG A 31 19.331 3.760 -0.224 1.00 0.00 H new ATOM 0 HE ARG A 31 21.540 4.159 1.603 1.00 0.00 H new ATOM 0 HH11 ARG A 31 20.128 5.299 -1.448 1.00 0.00 H new ATOM 0 HH12 ARG A 31 21.679 5.813 -2.119 1.00 0.00 H new ATOM 0 HH21 ARG A 31 23.556 4.827 0.729 1.00 0.00 H new ATOM 0 HH22 ARG A 31 23.625 5.545 -0.883 1.00 0.00 H new ATOM 576 N GLY A 32 17.702 8.116 0.499 1.00 0.00 N ATOM 577 CA GLY A 32 18.230 9.462 0.389 1.00 0.00 C ATOM 578 C GLY A 32 17.124 10.432 -0.003 1.00 0.00 C ATOM 579 O GLY A 32 17.330 11.643 -0.005 1.00 0.00 O ATOM 0 H GLY A 32 17.800 7.554 -0.347 1.00 0.00 H new ATOM 0 HA2 GLY A 32 18.670 9.766 1.339 1.00 0.00 H new ATOM 0 HA3 GLY A 32 19.027 9.488 -0.355 1.00 0.00 H new TER 583 GLY A 32