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 Single : A 4 SER OG : rot 22:sc= 0.129 USER MOD Single : A 5 GLN : amide:sc= -0.323 K(o=-0.32,f=-3.1!) USER MOD Single : A 7 THR OG1 : rot -109:sc= -2.07! 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+ 178:sc= 1.26 (180deg=1.24) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 MET CE :methyl -129:sc= -13.2! (180deg=-15.6!) USER MOD Single : A 23 ASN : amide:sc= -0.165 K(o=-0.17,f=-1.3) USER MOD Single : A 24 GLN : amide:sc= -2.63! C(o=-2.6!,f=-2.5!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= -12.9! C(o=-13!,f=-12!) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -11.929 11.992 3.383 1.00 0.00 N ATOM 2 CA PRO A 1 -11.808 10.654 2.846 1.00 0.00 C ATOM 3 C PRO A 1 -12.226 10.652 1.383 1.00 0.00 C ATOM 4 O PRO A 1 -12.728 11.653 0.877 1.00 0.00 O ATOM 5 CB PRO A 1 -12.759 9.806 3.689 1.00 0.00 C ATOM 6 CG PRO A 1 -13.845 10.807 4.082 1.00 0.00 C ATOM 7 CD PRO A 1 -13.054 12.097 4.287 1.00 0.00 C ATOM 0 H2 PRO A 1 -12.041 12.658 2.619 1.00 0.00 H new ATOM 0 H3 PRO A 1 -11.071 12.242 3.874 1.00 0.00 H new ATOM 0 HA PRO A 1 -10.788 10.271 2.886 1.00 0.00 H new ATOM 0 HB2 PRO A 1 -13.166 8.969 3.121 1.00 0.00 H new ATOM 0 HB3 PRO A 1 -12.260 9.386 4.563 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -14.599 10.914 3.302 1.00 0.00 H new ATOM 0 HG3 PRO A 1 -14.367 10.503 4.990 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -13.662 12.973 4.061 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -12.722 12.197 5.320 1.00 0.00 H new ATOM 15 N PRO A 2 -12.017 9.523 0.702 1.00 0.00 N ATOM 16 CA PRO A 2 -12.351 9.337 -0.694 1.00 0.00 C ATOM 17 C PRO A 2 -13.861 9.234 -0.848 1.00 0.00 C ATOM 18 O PRO A 2 -14.360 8.981 -1.943 1.00 0.00 O ATOM 19 CB PRO A 2 -11.669 8.029 -1.089 1.00 0.00 C ATOM 20 CG PRO A 2 -11.668 7.240 0.219 1.00 0.00 C ATOM 21 CD PRO A 2 -11.430 8.326 1.266 1.00 0.00 C ATOM 0 HA PRO A 2 -12.023 10.165 -1.323 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -12.216 7.509 -1.875 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -10.658 8.196 -1.461 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -12.614 6.722 0.380 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -10.884 6.483 0.235 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -11.897 8.067 2.216 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -10.366 8.461 1.460 1.00 0.00 H new ATOM 29 N LEU A 3 -14.591 9.429 0.253 1.00 0.00 N ATOM 30 CA LEU A 3 -16.038 9.356 0.236 1.00 0.00 C ATOM 31 C LEU A 3 -16.485 7.922 0.478 1.00 0.00 C ATOM 32 O LEU A 3 -17.681 7.647 0.558 1.00 0.00 O ATOM 33 CB LEU A 3 -16.556 9.864 -1.107 1.00 0.00 C ATOM 34 CG LEU A 3 -17.806 10.711 -0.882 1.00 0.00 C ATOM 35 CD1 LEU A 3 -17.471 12.182 -1.106 1.00 0.00 C ATOM 36 CD2 LEU A 3 -18.894 10.281 -1.861 1.00 0.00 C ATOM 0 H LEU A 3 -14.193 9.639 1.168 1.00 0.00 H new ATOM 0 HA LEU A 3 -16.447 9.982 1.029 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -15.788 10.455 -1.605 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -16.786 9.024 -1.762 1.00 0.00 H new ATOM 0 HG LEU A 3 -18.161 10.572 0.139 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -18.363 12.787 -0.945 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -16.694 12.489 -0.406 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -17.116 12.323 -2.127 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -19.787 10.885 -1.701 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -18.540 10.420 -2.882 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -19.134 9.230 -1.700 1.00 0.00 H new ATOM 48 N SER A 4 -15.521 7.006 0.595 1.00 0.00 N ATOM 49 CA SER A 4 -15.821 5.607 0.829 1.00 0.00 C ATOM 50 C SER A 4 -16.278 4.953 -0.468 1.00 0.00 C ATOM 51 O SER A 4 -17.086 5.520 -1.201 1.00 0.00 O ATOM 52 CB SER A 4 -16.899 5.492 1.902 1.00 0.00 C ATOM 53 OG SER A 4 -16.637 4.367 2.712 1.00 0.00 O ATOM 0 H SER A 4 -14.525 7.217 0.530 1.00 0.00 H new ATOM 0 HA SER A 4 -14.925 5.092 1.176 1.00 0.00 H new ATOM 0 HB2 SER A 4 -16.919 6.396 2.511 1.00 0.00 H new ATOM 0 HB3 SER A 4 -17.881 5.399 1.438 1.00 0.00 H new ATOM 0 HG SER A 4 -15.689 4.127 2.642 1.00 0.00 H new ATOM 59 N GLN A 5 -15.758 3.756 -0.749 1.00 0.00 N ATOM 60 CA GLN A 5 -16.115 3.033 -1.953 1.00 0.00 C ATOM 61 C GLN A 5 -15.190 3.439 -3.093 1.00 0.00 C ATOM 62 O GLN A 5 -14.750 2.594 -3.869 1.00 0.00 O ATOM 63 CB GLN A 5 -17.570 3.324 -2.308 1.00 0.00 C ATOM 64 CG GLN A 5 -18.199 2.086 -2.939 1.00 0.00 C ATOM 65 CD GLN A 5 -19.070 2.465 -4.128 1.00 0.00 C ATOM 66 OE1 GLN A 5 -19.239 3.646 -4.424 1.00 0.00 O ATOM 67 NE2 GLN A 5 -19.623 1.459 -4.810 1.00 0.00 N ATOM 0 H GLN A 5 -15.087 3.273 -0.152 1.00 0.00 H new ATOM 0 HA GLN A 5 -16.003 1.962 -1.785 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -18.123 3.610 -1.413 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -17.625 4.165 -2.999 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -17.416 1.399 -3.261 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -18.799 1.560 -2.197 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -19.452 0.495 -4.525 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -20.216 1.655 -5.616 1.00 0.00 H new ATOM 76 N GLU A 6 -14.896 4.738 -3.192 1.00 0.00 N ATOM 77 CA GLU A 6 -14.026 5.245 -4.234 1.00 0.00 C ATOM 78 C GLU A 6 -12.737 4.436 -4.273 1.00 0.00 C ATOM 79 O GLU A 6 -12.257 4.080 -5.347 1.00 0.00 O ATOM 80 CB GLU A 6 -13.732 6.720 -3.976 1.00 0.00 C ATOM 81 CG GLU A 6 -14.788 7.577 -4.667 1.00 0.00 C ATOM 82 CD GLU A 6 -14.693 7.442 -6.179 1.00 0.00 C ATOM 83 OE1 GLU A 6 -13.699 7.958 -6.734 1.00 0.00 O ATOM 84 OE2 GLU A 6 -15.617 6.825 -6.753 1.00 0.00 O ATOM 0 H GLU A 6 -15.253 5.452 -2.557 1.00 0.00 H new ATOM 0 HA GLU A 6 -14.518 5.149 -5.202 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -13.730 6.920 -2.904 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -12.740 6.975 -4.349 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -15.781 7.277 -4.333 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -14.658 8.621 -4.382 1.00 0.00 H new ATOM 91 N THR A 7 -12.176 4.146 -3.097 1.00 0.00 N ATOM 92 CA THR A 7 -10.949 3.381 -3.006 1.00 0.00 C ATOM 93 C THR A 7 -11.269 1.915 -2.753 1.00 0.00 C ATOM 94 O THR A 7 -11.581 1.175 -3.684 1.00 0.00 O ATOM 95 CB THR A 7 -10.080 3.946 -1.886 1.00 0.00 C ATOM 96 OG1 THR A 7 -10.706 5.082 -1.334 1.00 0.00 O ATOM 97 CG2 THR A 7 -8.717 4.339 -2.448 1.00 0.00 C ATOM 0 H THR A 7 -12.560 4.434 -2.197 1.00 0.00 H new ATOM 0 HA THR A 7 -10.402 3.454 -3.946 1.00 0.00 H new ATOM 0 HB THR A 7 -9.949 3.190 -1.111 1.00 0.00 H new ATOM 0 HG1 THR A 7 -10.208 5.886 -1.589 1.00 0.00 H new ATOM 0 HG21 THR A 7 -8.096 4.743 -1.648 1.00 0.00 H new ATOM 0 HG22 THR A 7 -8.233 3.461 -2.875 1.00 0.00 H new ATOM 0 HG23 THR A 7 -8.847 5.095 -3.223 1.00 0.00 H new ATOM 105 N PHE A 8 -11.191 1.496 -1.488 1.00 0.00 N ATOM 106 CA PHE A 8 -11.473 0.122 -1.121 1.00 0.00 C ATOM 107 C PHE A 8 -11.535 -0.744 -2.371 1.00 0.00 C ATOM 108 O PHE A 8 -10.722 -1.649 -2.543 1.00 0.00 O ATOM 109 CB PHE A 8 -12.791 0.063 -0.355 1.00 0.00 C ATOM 110 CG PHE A 8 -12.978 1.206 0.614 1.00 0.00 C ATOM 111 CD1 PHE A 8 -12.838 2.527 0.173 1.00 0.00 C ATOM 112 CD2 PHE A 8 -13.287 0.944 1.954 1.00 0.00 C ATOM 113 CE1 PHE A 8 -13.009 3.587 1.071 1.00 0.00 C ATOM 114 CE2 PHE A 8 -13.458 2.004 2.853 1.00 0.00 C ATOM 115 CZ PHE A 8 -13.319 3.325 2.411 1.00 0.00 C ATOM 0 H PHE A 8 -10.934 2.096 -0.705 1.00 0.00 H new ATOM 0 HA PHE A 8 -10.678 -0.259 -0.480 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -13.616 0.063 -1.067 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -12.842 -0.878 0.192 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -12.598 2.728 -0.861 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -13.393 -0.075 2.294 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -12.902 4.606 0.730 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -13.697 1.802 3.887 1.00 0.00 H new ATOM 0 HZ PHE A 8 -13.451 4.143 3.104 1.00 0.00 H new ATOM 125 N SER A 9 -12.505 -0.464 -3.246 1.00 0.00 N ATOM 126 CA SER A 9 -12.666 -1.217 -4.473 1.00 0.00 C ATOM 127 C SER A 9 -11.306 -1.671 -4.984 1.00 0.00 C ATOM 128 O SER A 9 -11.057 -2.867 -5.117 1.00 0.00 O ATOM 129 CB SER A 9 -13.373 -0.351 -5.512 1.00 0.00 C ATOM 130 OG SER A 9 -13.720 -1.142 -6.626 1.00 0.00 O ATOM 0 H SER A 9 -13.188 0.283 -3.118 1.00 0.00 H new ATOM 0 HA SER A 9 -13.273 -2.102 -4.283 1.00 0.00 H new ATOM 0 HB2 SER A 9 -14.267 0.098 -5.079 1.00 0.00 H new ATOM 0 HB3 SER A 9 -12.723 0.467 -5.822 1.00 0.00 H new ATOM 0 HG SER A 9 -14.176 -0.586 -7.293 1.00 0.00 H new ATOM 136 N ASP A 10 -10.424 -0.710 -5.270 1.00 0.00 N ATOM 137 CA ASP A 10 -9.096 -1.014 -5.764 1.00 0.00 C ATOM 138 C ASP A 10 -8.069 -0.756 -4.671 1.00 0.00 C ATOM 139 O ASP A 10 -6.919 -1.176 -4.786 1.00 0.00 O ATOM 140 CB ASP A 10 -8.803 -0.159 -6.994 1.00 0.00 C ATOM 141 CG ASP A 10 -8.621 -1.029 -8.229 1.00 0.00 C ATOM 142 OD1 ASP A 10 -8.256 -2.210 -8.043 1.00 0.00 O ATOM 143 OD2 ASP A 10 -8.849 -0.497 -9.337 1.00 0.00 O ATOM 0 H ASP A 10 -10.615 0.286 -5.164 1.00 0.00 H new ATOM 0 HA ASP A 10 -9.041 -2.065 -6.047 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -9.620 0.544 -7.156 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -7.903 0.432 -6.825 1.00 0.00 H new ATOM 148 N LEU A 11 -8.486 -0.064 -3.608 1.00 0.00 N ATOM 149 CA LEU A 11 -7.602 0.246 -2.502 1.00 0.00 C ATOM 150 C LEU A 11 -7.270 -1.026 -1.734 1.00 0.00 C ATOM 151 O LEU A 11 -6.202 -1.605 -1.920 1.00 0.00 O ATOM 152 CB LEU A 11 -8.270 1.269 -1.588 1.00 0.00 C ATOM 153 CG LEU A 11 -7.202 2.022 -0.801 1.00 0.00 C ATOM 154 CD1 LEU A 11 -7.524 1.952 0.689 1.00 0.00 C ATOM 155 CD2 LEU A 11 -5.839 1.387 -1.058 1.00 0.00 C ATOM 0 H LEU A 11 -9.436 0.290 -3.498 1.00 0.00 H new ATOM 0 HA LEU A 11 -6.673 0.670 -2.883 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -8.862 1.968 -2.178 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -8.956 0.769 -0.904 1.00 0.00 H new ATOM 0 HG LEU A 11 -7.183 3.064 -1.119 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -6.761 2.490 1.252 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -8.498 2.406 0.873 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -7.543 0.910 1.008 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -5.075 1.925 -0.496 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -5.857 0.345 -0.740 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -5.609 1.437 -2.122 1.00 0.00 H new ATOM 167 N TRP A 12 -8.189 -1.462 -0.870 1.00 0.00 N ATOM 168 CA TRP A 12 -7.986 -2.662 -0.084 1.00 0.00 C ATOM 169 C TRP A 12 -7.292 -3.722 -0.926 1.00 0.00 C ATOM 170 O TRP A 12 -6.196 -4.166 -0.591 1.00 0.00 O ATOM 171 CB TRP A 12 -9.333 -3.170 0.423 1.00 0.00 C ATOM 172 CG TRP A 12 -9.489 -3.164 1.910 1.00 0.00 C ATOM 173 CD1 TRP A 12 -10.482 -2.548 2.588 1.00 0.00 C ATOM 174 CD2 TRP A 12 -8.645 -3.792 2.923 1.00 0.00 C ATOM 175 NE1 TRP A 12 -10.311 -2.749 3.941 1.00 0.00 N ATOM 176 CE2 TRP A 12 -9.191 -3.511 4.204 1.00 0.00 C ATOM 177 CE3 TRP A 12 -7.473 -4.569 2.890 1.00 0.00 C ATOM 178 CZ2 TRP A 12 -8.609 -3.975 5.387 1.00 0.00 C ATOM 179 CZ3 TRP A 12 -6.881 -5.039 4.071 1.00 0.00 C ATOM 180 CH2 TRP A 12 -7.444 -4.745 5.318 1.00 0.00 C ATOM 0 H TRP A 12 -9.080 -0.995 -0.703 1.00 0.00 H new ATOM 0 HA TRP A 12 -7.351 -2.436 0.773 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -10.123 -2.558 -0.013 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -9.481 -4.187 0.061 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -11.286 -1.984 2.139 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -10.935 -2.380 4.659 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -7.021 -4.808 1.939 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -9.054 -3.742 6.343 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -5.981 -5.634 4.018 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -6.981 -5.111 6.222 1.00 0.00 H new ATOM 191 N LYS A 13 -7.934 -4.129 -2.024 1.00 0.00 N ATOM 192 CA LYS A 13 -7.376 -5.133 -2.907 1.00 0.00 C ATOM 193 C LYS A 13 -5.909 -4.829 -3.176 1.00 0.00 C ATOM 194 O LYS A 13 -5.066 -5.720 -3.112 1.00 0.00 O ATOM 195 CB LYS A 13 -8.170 -5.162 -4.210 1.00 0.00 C ATOM 196 CG LYS A 13 -8.753 -6.557 -4.419 1.00 0.00 C ATOM 197 CD LYS A 13 -9.278 -6.680 -5.846 1.00 0.00 C ATOM 198 CE LYS A 13 -9.692 -8.125 -6.113 1.00 0.00 C ATOM 199 NZ LYS A 13 -8.715 -8.802 -6.979 1.00 0.00 N ATOM 0 H LYS A 13 -8.844 -3.772 -2.316 1.00 0.00 H new ATOM 0 HA LYS A 13 -7.441 -6.113 -2.435 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -8.970 -4.423 -4.177 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.525 -4.896 -5.048 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -7.990 -7.313 -4.234 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -9.559 -6.737 -3.707 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -10.129 -6.014 -5.991 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -8.509 -6.374 -6.555 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -9.780 -8.662 -5.169 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -10.675 -8.144 -6.583 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -9.019 -9.782 -7.145 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -8.651 -8.301 -7.888 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -7.783 -8.802 -6.517 1.00 0.00 H new ATOM 213 N LEU A 14 -5.607 -3.564 -3.478 1.00 0.00 N ATOM 214 CA LEU A 14 -4.246 -3.147 -3.755 1.00 0.00 C ATOM 215 C LEU A 14 -3.367 -3.418 -2.543 1.00 0.00 C ATOM 216 O LEU A 14 -2.276 -3.968 -2.675 1.00 0.00 O ATOM 217 CB LEU A 14 -4.232 -1.664 -4.114 1.00 0.00 C ATOM 218 CG LEU A 14 -4.408 -1.504 -5.621 1.00 0.00 C ATOM 219 CD1 LEU A 14 -3.062 -1.173 -6.259 1.00 0.00 C ATOM 220 CD2 LEU A 14 -4.946 -2.804 -6.211 1.00 0.00 C ATOM 0 H LEU A 14 -6.296 -2.814 -3.535 1.00 0.00 H new ATOM 0 HA LEU A 14 -3.852 -3.714 -4.598 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.031 -1.144 -3.586 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.293 -1.211 -3.797 1.00 0.00 H new ATOM 0 HG LEU A 14 -5.112 -0.696 -5.821 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -3.188 -1.059 -7.336 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -2.678 -0.244 -5.838 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -2.357 -1.980 -6.060 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -5.072 -2.690 -7.288 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -4.243 -3.613 -6.011 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.908 -3.039 -5.756 1.00 0.00 H new ATOM 232 N LEU A 15 -3.844 -3.028 -1.358 1.00 0.00 N ATOM 233 CA LEU A 15 -3.101 -3.230 -0.130 1.00 0.00 C ATOM 234 C LEU A 15 -3.112 -4.705 0.244 1.00 0.00 C ATOM 235 O LEU A 15 -2.384 -5.126 1.140 1.00 0.00 O ATOM 236 CB LEU A 15 -3.718 -2.386 0.981 1.00 0.00 C ATOM 237 CG LEU A 15 -2.775 -1.239 1.332 1.00 0.00 C ATOM 238 CD1 LEU A 15 -2.190 -0.651 0.051 1.00 0.00 C ATOM 239 CD2 LEU A 15 -3.547 -0.157 2.082 1.00 0.00 C ATOM 0 H LEU A 15 -4.746 -2.569 -1.232 1.00 0.00 H new ATOM 0 HA LEU A 15 -2.066 -2.920 -0.272 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -4.683 -1.993 0.660 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -3.902 -3.002 1.861 1.00 0.00 H new ATOM 0 HG LEU A 15 -1.968 -1.612 1.962 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -1.516 0.168 0.301 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -1.638 -1.423 -0.485 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -2.997 -0.278 -0.580 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -2.874 0.663 2.333 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -4.354 0.217 1.452 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -3.965 -0.576 2.997 1.00 0.00 H new ATOM 251 N LYS A 16 -3.940 -5.492 -0.447 1.00 0.00 N ATOM 252 CA LYS A 16 -4.040 -6.913 -0.184 1.00 0.00 C ATOM 253 C LYS A 16 -2.848 -7.638 -0.793 1.00 0.00 C ATOM 254 O LYS A 16 -2.852 -8.862 -0.901 1.00 0.00 O ATOM 255 CB LYS A 16 -5.348 -7.446 -0.760 1.00 0.00 C ATOM 256 CG LYS A 16 -5.989 -8.406 0.238 1.00 0.00 C ATOM 257 CD LYS A 16 -7.267 -8.986 -0.362 1.00 0.00 C ATOM 258 CE LYS A 16 -7.067 -10.471 -0.649 1.00 0.00 C ATOM 259 NZ LYS A 16 -6.515 -10.679 -1.997 1.00 0.00 N ATOM 0 H LYS A 16 -4.549 -5.159 -1.194 1.00 0.00 H new ATOM 0 HA LYS A 16 -4.034 -7.087 0.892 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -6.027 -6.620 -0.974 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -5.160 -7.958 -1.704 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -5.294 -9.208 0.485 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -6.216 -7.883 1.167 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -8.100 -8.847 0.327 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -7.522 -8.458 -1.281 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -6.395 -10.901 0.093 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -8.019 -10.994 -0.558 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -6.389 -11.697 -2.167 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -7.170 -10.289 -2.704 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -5.596 -10.198 -2.074 1.00 0.00 H new ATOM 273 N LYS A 17 -1.826 -6.877 -1.192 1.00 0.00 N ATOM 274 CA LYS A 17 -0.635 -7.451 -1.788 1.00 0.00 C ATOM 275 C LYS A 17 0.485 -6.421 -1.800 1.00 0.00 C ATOM 276 O LYS A 17 1.649 -6.764 -1.606 1.00 0.00 O ATOM 277 CB LYS A 17 -0.952 -7.921 -3.205 1.00 0.00 C ATOM 278 CG LYS A 17 0.218 -7.585 -4.125 1.00 0.00 C ATOM 279 CD LYS A 17 0.326 -6.070 -4.280 1.00 0.00 C ATOM 280 CE LYS A 17 0.433 -5.717 -5.760 1.00 0.00 C ATOM 281 NZ LYS A 17 1.560 -4.803 -6.004 1.00 0.00 N ATOM 0 H LYS A 17 -1.807 -5.861 -1.109 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.307 -8.308 -1.199 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -1.136 -8.995 -3.211 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -1.861 -7.440 -3.565 1.00 0.00 H new ATOM 0 HG2 LYS A 17 1.144 -7.986 -3.714 1.00 0.00 H new ATOM 0 HG3 LYS A 17 0.074 -8.051 -5.100 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -0.547 -5.586 -3.842 1.00 0.00 H new ATOM 0 HD3 LYS A 17 1.199 -5.700 -3.743 1.00 0.00 H new ATOM 0 HE2 LYS A 17 0.565 -6.627 -6.346 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -0.495 -5.253 -6.095 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 1.632 -4.605 -7.022 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 1.403 -3.913 -5.488 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 2.442 -5.244 -5.674 1.00 0.00 H new ATOM 295 N TRP A 18 0.132 -5.153 -2.027 1.00 0.00 N ATOM 296 CA TRP A 18 1.110 -4.085 -2.061 1.00 0.00 C ATOM 297 C TRP A 18 1.577 -3.765 -0.648 1.00 0.00 C ATOM 298 O TRP A 18 2.769 -3.583 -0.411 1.00 0.00 O ATOM 299 CB TRP A 18 0.494 -2.853 -2.718 1.00 0.00 C ATOM 300 CG TRP A 18 1.449 -2.017 -3.508 1.00 0.00 C ATOM 301 CD1 TRP A 18 1.413 -1.847 -4.848 1.00 0.00 C ATOM 302 CD2 TRP A 18 2.586 -1.231 -3.037 1.00 0.00 C ATOM 303 NE1 TRP A 18 2.442 -1.016 -5.236 1.00 0.00 N ATOM 304 CE2 TRP A 18 3.199 -0.606 -4.156 1.00 0.00 C ATOM 305 CE3 TRP A 18 3.162 -0.983 -1.779 1.00 0.00 C ATOM 306 CZ2 TRP A 18 4.320 0.220 -4.036 1.00 0.00 C ATOM 307 CZ3 TRP A 18 4.287 -0.157 -1.646 1.00 0.00 C ATOM 308 CH2 TRP A 18 4.867 0.445 -2.769 1.00 0.00 C ATOM 0 H TRP A 18 -0.828 -4.850 -2.189 1.00 0.00 H new ATOM 0 HA TRP A 18 1.975 -4.399 -2.645 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -0.314 -3.175 -3.375 1.00 0.00 H new ATOM 0 HB3 TRP A 18 0.045 -2.232 -1.943 1.00 0.00 H new ATOM 0 HD1 TRP A 18 0.689 -2.294 -5.513 1.00 0.00 H new ATOM 0 HE1 TRP A 18 2.622 -0.738 -6.201 1.00 0.00 H new ATOM 0 HE3 TRP A 18 2.730 -1.437 -0.899 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 4.758 0.678 -4.910 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 4.710 0.017 -0.668 1.00 0.00 H new ATOM 0 HH2 TRP A 18 5.733 1.080 -2.657 1.00 0.00 H new ATOM 319 N LYS A 19 0.632 -3.697 0.293 1.00 0.00 N ATOM 320 CA LYS A 19 0.952 -3.401 1.675 1.00 0.00 C ATOM 321 C LYS A 19 2.272 -4.057 2.054 1.00 0.00 C ATOM 322 O LYS A 19 3.103 -3.445 2.722 1.00 0.00 O ATOM 323 CB LYS A 19 -0.176 -3.897 2.575 1.00 0.00 C ATOM 324 CG LYS A 19 0.117 -3.505 4.021 1.00 0.00 C ATOM 325 CD LYS A 19 0.122 -4.755 4.897 1.00 0.00 C ATOM 326 CE LYS A 19 -0.729 -4.508 6.139 1.00 0.00 C ATOM 327 NZ LYS A 19 -0.212 -5.262 7.291 1.00 0.00 N ATOM 0 H LYS A 19 -0.361 -3.845 0.113 1.00 0.00 H new ATOM 0 HA LYS A 19 1.056 -2.324 1.804 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -1.126 -3.468 2.256 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -0.272 -4.980 2.493 1.00 0.00 H new ATOM 0 HG2 LYS A 19 1.081 -3.000 4.084 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -0.635 -2.801 4.378 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -0.269 -5.605 4.338 1.00 0.00 H new ATOM 0 HD3 LYS A 19 1.143 -5.006 5.186 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -0.739 -3.443 6.372 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -1.760 -4.801 5.942 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -0.808 -5.077 8.123 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -0.226 -6.279 7.075 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 0.764 -4.964 7.491 1.00 0.00 H new ATOM 341 N MET A 20 2.465 -5.307 1.625 1.00 0.00 N ATOM 342 CA MET A 20 3.681 -6.036 1.923 1.00 0.00 C ATOM 343 C MET A 20 4.872 -5.090 1.899 1.00 0.00 C ATOM 344 O MET A 20 5.729 -5.143 2.779 1.00 0.00 O ATOM 345 CB MET A 20 3.862 -7.158 0.905 1.00 0.00 C ATOM 346 CG MET A 20 5.299 -7.152 0.391 1.00 0.00 C ATOM 347 SD MET A 20 5.435 -7.065 -1.412 1.00 0.00 S ATOM 348 CE MET A 20 4.380 -5.624 -1.712 1.00 0.00 C ATOM 0 H MET A 20 1.787 -5.829 1.069 1.00 0.00 H new ATOM 0 HA MET A 20 3.611 -6.473 2.919 1.00 0.00 H new ATOM 0 HB2 MET A 20 3.633 -8.120 1.363 1.00 0.00 H new ATOM 0 HB3 MET A 20 3.167 -7.026 0.075 1.00 0.00 H new ATOM 0 HG2 MET A 20 5.826 -6.303 0.826 1.00 0.00 H new ATOM 0 HG3 MET A 20 5.803 -8.053 0.740 1.00 0.00 H new ATOM 0 HE1 MET A 20 3.643 -5.866 -2.478 1.00 0.00 H new ATOM 0 HE2 MET A 20 3.868 -5.350 -0.790 1.00 0.00 H new ATOM 0 HE3 MET A 20 4.993 -4.788 -2.049 1.00 0.00 H new ATOM 358 N ARG A 21 4.925 -4.221 0.887 1.00 0.00 N ATOM 359 CA ARG A 21 6.008 -3.269 0.752 1.00 0.00 C ATOM 360 C ARG A 21 5.608 -1.940 1.376 1.00 0.00 C ATOM 361 O ARG A 21 6.401 -1.318 2.079 1.00 0.00 O ATOM 362 CB ARG A 21 6.347 -3.091 -0.726 1.00 0.00 C ATOM 363 CG ARG A 21 7.045 -4.346 -1.242 1.00 0.00 C ATOM 364 CD ARG A 21 8.542 -4.079 -1.371 1.00 0.00 C ATOM 365 NE ARG A 21 9.301 -4.854 -0.389 1.00 0.00 N ATOM 366 CZ ARG A 21 10.508 -5.375 -0.650 1.00 0.00 C ATOM 367 NH1 ARG A 21 11.070 -5.192 -1.853 1.00 0.00 N ATOM 368 NH2 ARG A 21 11.153 -6.077 0.291 1.00 0.00 N ATOM 0 H ARG A 21 4.222 -4.164 0.150 1.00 0.00 H new ATOM 0 HA ARG A 21 6.891 -3.641 1.272 1.00 0.00 H new ATOM 0 HB2 ARG A 21 5.438 -2.906 -1.299 1.00 0.00 H new ATOM 0 HB3 ARG A 21 6.991 -2.222 -0.860 1.00 0.00 H new ATOM 0 HG2 ARG A 21 6.871 -5.178 -0.560 1.00 0.00 H new ATOM 0 HG3 ARG A 21 6.631 -4.634 -2.209 1.00 0.00 H new ATOM 0 HD2 ARG A 21 8.875 -4.335 -2.377 1.00 0.00 H new ATOM 0 HD3 ARG A 21 8.739 -3.016 -1.231 1.00 0.00 H new ATOM 0 HE ARG A 21 8.894 -5.004 0.534 1.00 0.00 H new ATOM 0 HH11 ARG A 21 10.579 -4.657 -2.569 1.00 0.00 H new ATOM 0 HH12 ARG A 21 11.989 -5.588 -2.052 1.00 0.00 H new ATOM 0 HH21 ARG A 21 10.726 -6.215 1.207 1.00 0.00 H new ATOM 0 HH22 ARG A 21 12.072 -6.473 0.092 1.00 0.00 H new ATOM 382 N ARG A 22 4.372 -1.506 1.118 1.00 0.00 N ATOM 383 CA ARG A 22 3.873 -0.255 1.654 1.00 0.00 C ATOM 384 C ARG A 22 3.787 -0.342 3.171 1.00 0.00 C ATOM 385 O ARG A 22 3.061 0.426 3.799 1.00 0.00 O ATOM 386 CB ARG A 22 2.504 0.045 1.052 1.00 0.00 C ATOM 387 CG ARG A 22 2.018 1.405 1.546 1.00 0.00 C ATOM 388 CD ARG A 22 0.636 1.253 2.176 1.00 0.00 C ATOM 389 NE ARG A 22 0.645 0.230 3.222 1.00 0.00 N ATOM 390 CZ ARG A 22 -0.257 0.197 4.212 1.00 0.00 C ATOM 391 NH1 ARG A 22 -1.221 1.126 4.272 1.00 0.00 N ATOM 392 NH2 ARG A 22 -0.195 -0.765 5.143 1.00 0.00 N ATOM 0 H ARG A 22 3.702 -2.011 0.538 1.00 0.00 H new ATOM 0 HA ARG A 22 4.555 0.554 1.394 1.00 0.00 H new ATOM 0 HB2 ARG A 22 2.565 0.042 -0.036 1.00 0.00 H new ATOM 0 HB3 ARG A 22 1.793 -0.732 1.334 1.00 0.00 H new ATOM 0 HG2 ARG A 22 2.719 1.811 2.275 1.00 0.00 H new ATOM 0 HG3 ARG A 22 1.976 2.111 0.717 1.00 0.00 H new ATOM 0 HD2 ARG A 22 0.318 2.206 2.598 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -0.090 0.986 1.408 1.00 0.00 H new ATOM 0 HE ARG A 22 1.369 -0.488 3.196 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -1.268 1.859 3.564 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -1.908 1.101 5.026 1.00 0.00 H new ATOM 0 HH21 ARG A 22 0.539 -1.472 5.098 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -0.882 -0.790 5.897 1.00 0.00 H new ATOM 406 N ASN A 23 4.532 -1.280 3.761 1.00 0.00 N ATOM 407 CA ASN A 23 4.535 -1.460 5.199 1.00 0.00 C ATOM 408 C ASN A 23 5.929 -1.849 5.670 1.00 0.00 C ATOM 409 O ASN A 23 6.098 -2.326 6.790 1.00 0.00 O ATOM 410 CB ASN A 23 3.518 -2.532 5.578 1.00 0.00 C ATOM 411 CG ASN A 23 2.717 -2.112 6.802 1.00 0.00 C ATOM 412 OD1 ASN A 23 2.070 -1.067 6.794 1.00 0.00 O ATOM 413 ND2 ASN A 23 2.759 -2.930 7.856 1.00 0.00 N ATOM 0 H ASN A 23 5.140 -1.924 3.255 1.00 0.00 H new ATOM 0 HA ASN A 23 4.258 -0.525 5.686 1.00 0.00 H new ATOM 0 HB2 ASN A 23 2.843 -2.711 4.741 1.00 0.00 H new ATOM 0 HB3 ASN A 23 4.032 -3.472 5.780 1.00 0.00 H new ATOM 0 HD21 ASN A 23 2.239 -2.698 8.703 1.00 0.00 H new ATOM 0 HD22 ASN A 23 3.311 -3.787 7.815 1.00 0.00 H new ATOM 420 N GLN A 24 6.930 -1.643 4.811 1.00 0.00 N ATOM 421 CA GLN A 24 8.301 -1.973 5.142 1.00 0.00 C ATOM 422 C GLN A 24 9.241 -1.379 4.102 1.00 0.00 C ATOM 423 O GLN A 24 9.524 -0.183 4.129 1.00 0.00 O ATOM 424 CB GLN A 24 8.456 -3.490 5.208 1.00 0.00 C ATOM 425 CG GLN A 24 7.529 -4.141 4.186 1.00 0.00 C ATOM 426 CD GLN A 24 7.930 -5.587 3.933 1.00 0.00 C ATOM 427 OE1 GLN A 24 7.469 -6.492 4.625 1.00 0.00 O ATOM 428 NE2 GLN A 24 8.793 -5.803 2.937 1.00 0.00 N ATOM 0 H GLN A 24 6.807 -1.247 3.879 1.00 0.00 H new ATOM 0 HA GLN A 24 8.556 -1.552 6.115 1.00 0.00 H new ATOM 0 HB2 GLN A 24 9.490 -3.770 5.007 1.00 0.00 H new ATOM 0 HB3 GLN A 24 8.218 -3.847 6.210 1.00 0.00 H new ATOM 0 HG2 GLN A 24 6.501 -4.102 4.545 1.00 0.00 H new ATOM 0 HG3 GLN A 24 7.562 -3.581 3.251 1.00 0.00 H new ATOM 0 HE21 GLN A 24 9.148 -5.018 2.390 1.00 0.00 H new ATOM 0 HE22 GLN A 24 9.097 -6.753 2.723 1.00 0.00 H new ATOM 437 N PHE A 25 9.726 -2.219 3.184 1.00 0.00 N ATOM 438 CA PHE A 25 10.629 -1.772 2.143 1.00 0.00 C ATOM 439 C PHE A 25 10.256 -0.362 1.706 1.00 0.00 C ATOM 440 O PHE A 25 11.126 0.494 1.557 1.00 0.00 O ATOM 441 CB PHE A 25 10.564 -2.739 0.965 1.00 0.00 C ATOM 442 CG PHE A 25 11.172 -2.188 -0.302 1.00 0.00 C ATOM 443 CD1 PHE A 25 10.604 -1.068 -0.922 1.00 0.00 C ATOM 444 CD2 PHE A 25 12.303 -2.798 -0.859 1.00 0.00 C ATOM 445 CE1 PHE A 25 11.167 -0.558 -2.098 1.00 0.00 C ATOM 446 CE2 PHE A 25 12.866 -2.288 -2.035 1.00 0.00 C ATOM 447 CZ PHE A 25 12.298 -1.168 -2.654 1.00 0.00 C ATOM 0 H PHE A 25 9.502 -3.214 3.148 1.00 0.00 H new ATOM 0 HA PHE A 25 11.650 -1.754 2.525 1.00 0.00 H new ATOM 0 HB2 PHE A 25 11.079 -3.662 1.234 1.00 0.00 H new ATOM 0 HB3 PHE A 25 9.522 -2.999 0.776 1.00 0.00 H new ATOM 0 HD1 PHE A 25 9.732 -0.598 -0.493 1.00 0.00 H new ATOM 0 HD2 PHE A 25 12.741 -3.662 -0.381 1.00 0.00 H new ATOM 0 HE1 PHE A 25 10.729 0.306 -2.576 1.00 0.00 H new ATOM 0 HE2 PHE A 25 13.738 -2.758 -2.465 1.00 0.00 H new ATOM 0 HZ PHE A 25 12.733 -0.774 -3.561 1.00 0.00 H new ATOM 457 N TRP A 26 8.960 -0.121 1.501 1.00 0.00 N ATOM 458 CA TRP A 26 8.484 1.183 1.085 1.00 0.00 C ATOM 459 C TRP A 26 9.217 2.272 1.855 1.00 0.00 C ATOM 460 O TRP A 26 9.629 3.275 1.277 1.00 0.00 O ATOM 461 CB TRP A 26 6.979 1.273 1.320 1.00 0.00 C ATOM 462 CG TRP A 26 6.581 1.665 2.706 1.00 0.00 C ATOM 463 CD1 TRP A 26 6.151 0.815 3.665 1.00 0.00 C ATOM 464 CD2 TRP A 26 6.564 2.993 3.315 1.00 0.00 C ATOM 465 NE1 TRP A 26 5.872 1.521 4.816 1.00 0.00 N ATOM 466 CE2 TRP A 26 6.109 2.871 4.655 1.00 0.00 C ATOM 467 CE3 TRP A 26 6.887 4.287 2.870 1.00 0.00 C ATOM 468 CZ2 TRP A 26 5.981 3.970 5.508 1.00 0.00 C ATOM 469 CZ3 TRP A 26 6.762 5.397 3.718 1.00 0.00 C ATOM 470 CH2 TRP A 26 6.310 5.243 5.034 1.00 0.00 C ATOM 0 H TRP A 26 8.226 -0.819 1.619 1.00 0.00 H new ATOM 0 HA TRP A 26 8.682 1.324 0.022 1.00 0.00 H new ATOM 0 HB2 TRP A 26 6.559 1.995 0.619 1.00 0.00 H new ATOM 0 HB3 TRP A 26 6.531 0.306 1.089 1.00 0.00 H new ATOM 0 HD1 TRP A 26 6.043 -0.253 3.548 1.00 0.00 H new ATOM 0 HE1 TRP A 26 5.532 1.098 5.680 1.00 0.00 H new ATOM 0 HE3 TRP A 26 7.237 4.429 1.858 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 5.632 3.838 6.521 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 7.017 6.381 3.352 1.00 0.00 H new ATOM 0 HH2 TRP A 26 6.216 6.104 5.680 1.00 0.00 H new ATOM 481 N VAL A 27 9.377 2.072 3.166 1.00 0.00 N ATOM 482 CA VAL A 27 10.057 3.034 4.009 1.00 0.00 C ATOM 483 C VAL A 27 11.287 3.570 3.289 1.00 0.00 C ATOM 484 O VAL A 27 11.537 4.773 3.295 1.00 0.00 O ATOM 485 CB VAL A 27 10.448 2.370 5.325 1.00 0.00 C ATOM 486 CG1 VAL A 27 9.230 1.672 5.924 1.00 0.00 C ATOM 487 CG2 VAL A 27 11.548 1.343 5.070 1.00 0.00 C ATOM 0 H VAL A 27 9.040 1.246 3.660 1.00 0.00 H new ATOM 0 HA VAL A 27 9.392 3.870 4.224 1.00 0.00 H new ATOM 0 HB VAL A 27 10.812 3.127 6.020 1.00 0.00 H new ATOM 0 HG11 VAL A 27 9.509 1.197 6.865 1.00 0.00 H new ATOM 0 HG12 VAL A 27 8.444 2.405 6.106 1.00 0.00 H new ATOM 0 HG13 VAL A 27 8.866 0.915 5.229 1.00 0.00 H new ATOM 0 HG21 VAL A 27 11.828 0.868 6.010 1.00 0.00 H new ATOM 0 HG22 VAL A 27 11.185 0.586 4.375 1.00 0.00 H new ATOM 0 HG23 VAL A 27 12.418 1.841 4.642 1.00 0.00 H new ATOM 497 N LYS A 28 12.056 2.673 2.668 1.00 0.00 N ATOM 498 CA LYS A 28 13.252 3.061 1.948 1.00 0.00 C ATOM 499 C LYS A 28 12.884 3.961 0.777 1.00 0.00 C ATOM 500 O LYS A 28 13.607 4.903 0.464 1.00 0.00 O ATOM 501 CB LYS A 28 13.980 1.811 1.462 1.00 0.00 C ATOM 502 CG LYS A 28 14.659 1.126 2.644 1.00 0.00 C ATOM 503 CD LYS A 28 15.309 -0.173 2.175 1.00 0.00 C ATOM 504 CE LYS A 28 16.175 -0.742 3.296 1.00 0.00 C ATOM 505 NZ LYS A 28 17.597 -0.736 2.918 1.00 0.00 N ATOM 0 H LYS A 28 11.863 1.671 2.654 1.00 0.00 H new ATOM 0 HA LYS A 28 13.914 3.617 2.611 1.00 0.00 H new ATOM 0 HB2 LYS A 28 13.275 1.128 0.988 1.00 0.00 H new ATOM 0 HB3 LYS A 28 14.721 2.078 0.708 1.00 0.00 H new ATOM 0 HG2 LYS A 28 15.411 1.786 3.077 1.00 0.00 H new ATOM 0 HG3 LYS A 28 13.929 0.918 3.426 1.00 0.00 H new ATOM 0 HD2 LYS A 28 14.542 -0.894 1.891 1.00 0.00 H new ATOM 0 HD3 LYS A 28 15.917 0.011 1.289 1.00 0.00 H new ATOM 0 HE2 LYS A 28 16.034 -0.155 4.203 1.00 0.00 H new ATOM 0 HE3 LYS A 28 15.860 -1.760 3.523 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 18.165 -1.127 3.696 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 17.732 -1.316 2.065 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 17.901 0.240 2.725 1.00 0.00 H new ATOM 519 N VAL A 29 11.754 3.666 0.130 1.00 0.00 N ATOM 520 CA VAL A 29 11.295 4.447 -1.002 1.00 0.00 C ATOM 521 C VAL A 29 11.387 5.930 -0.674 1.00 0.00 C ATOM 522 O VAL A 29 11.335 6.770 -1.570 1.00 0.00 O ATOM 523 CB VAL A 29 9.860 4.055 -1.341 1.00 0.00 C ATOM 524 CG1 VAL A 29 9.344 4.941 -2.470 1.00 0.00 C ATOM 525 CG2 VAL A 29 9.823 2.595 -1.782 1.00 0.00 C ATOM 0 H VAL A 29 11.144 2.887 0.378 1.00 0.00 H new ATOM 0 HA VAL A 29 11.926 4.247 -1.868 1.00 0.00 H new ATOM 0 HB VAL A 29 9.230 4.185 -0.461 1.00 0.00 H new ATOM 0 HG11 VAL A 29 8.319 4.661 -2.712 1.00 0.00 H new ATOM 0 HG12 VAL A 29 9.371 5.984 -2.155 1.00 0.00 H new ATOM 0 HG13 VAL A 29 9.973 4.812 -3.351 1.00 0.00 H new ATOM 0 HG21 VAL A 29 8.798 2.314 -2.024 1.00 0.00 H new ATOM 0 HG22 VAL A 29 10.453 2.465 -2.662 1.00 0.00 H new ATOM 0 HG23 VAL A 29 10.192 1.962 -0.975 1.00 0.00 H new ATOM 535 N GLN A 30 11.523 6.252 0.614 1.00 0.00 N ATOM 536 CA GLN A 30 11.620 7.630 1.051 1.00 0.00 C ATOM 537 C GLN A 30 13.080 8.002 1.269 1.00 0.00 C ATOM 538 O GLN A 30 13.493 9.117 0.957 1.00 0.00 O ATOM 539 CB GLN A 30 10.819 7.812 2.337 1.00 0.00 C ATOM 540 CG GLN A 30 11.749 7.683 3.540 1.00 0.00 C ATOM 541 CD GLN A 30 12.533 8.969 3.759 1.00 0.00 C ATOM 542 OE1 GLN A 30 12.456 9.891 2.950 1.00 0.00 O ATOM 543 NE2 GLN A 30 13.289 9.029 4.858 1.00 0.00 N ATOM 0 H GLN A 30 11.568 5.568 1.369 1.00 0.00 H new ATOM 0 HA GLN A 30 11.209 8.288 0.285 1.00 0.00 H new ATOM 0 HB2 GLN A 30 10.335 8.789 2.341 1.00 0.00 H new ATOM 0 HB3 GLN A 30 10.028 7.064 2.394 1.00 0.00 H new ATOM 0 HG2 GLN A 30 11.167 7.451 4.432 1.00 0.00 H new ATOM 0 HG3 GLN A 30 12.439 6.854 3.384 1.00 0.00 H new ATOM 0 HE21 GLN A 30 13.320 8.237 5.500 1.00 0.00 H new ATOM 0 HE22 GLN A 30 13.836 9.867 5.056 1.00 0.00 H new ATOM 552 N ARG A 31 13.863 7.062 1.806 1.00 0.00 N ATOM 553 CA ARG A 31 15.270 7.295 2.063 1.00 0.00 C ATOM 554 C ARG A 31 15.516 8.781 2.280 1.00 0.00 C ATOM 555 O ARG A 31 15.845 9.501 1.340 1.00 0.00 O ATOM 556 CB ARG A 31 16.093 6.777 0.887 1.00 0.00 C ATOM 557 CG ARG A 31 17.546 7.214 1.051 1.00 0.00 C ATOM 558 CD ARG A 31 17.867 8.303 0.031 1.00 0.00 C ATOM 559 NE ARG A 31 19.178 8.081 -0.579 1.00 0.00 N ATOM 560 CZ ARG A 31 19.837 9.035 -1.251 1.00 0.00 C ATOM 561 NH1 ARG A 31 19.297 10.254 -1.386 1.00 0.00 N ATOM 562 NH2 ARG A 31 21.035 8.770 -1.789 1.00 0.00 N ATOM 0 H ARG A 31 13.536 6.132 2.069 1.00 0.00 H new ATOM 0 HA ARG A 31 15.572 6.762 2.964 1.00 0.00 H new ATOM 0 HB2 ARG A 31 16.032 5.690 0.838 1.00 0.00 H new ATOM 0 HB3 ARG A 31 15.690 7.161 -0.050 1.00 0.00 H new ATOM 0 HG2 ARG A 31 17.713 7.587 2.062 1.00 0.00 H new ATOM 0 HG3 ARG A 31 18.211 6.362 0.911 1.00 0.00 H new ATOM 0 HD2 ARG A 31 17.100 8.318 -0.743 1.00 0.00 H new ATOM 0 HD3 ARG A 31 17.849 9.278 0.517 1.00 0.00 H new ATOM 0 HE ARG A 31 19.609 7.161 -0.489 1.00 0.00 H new ATOM 0 HH11 ARG A 31 18.384 10.456 -0.977 1.00 0.00 H new ATOM 0 HH12 ARG A 31 19.799 10.980 -1.897 1.00 0.00 H new ATOM 0 HH21 ARG A 31 21.446 7.842 -1.687 1.00 0.00 H new ATOM 0 HH22 ARG A 31 21.536 9.496 -2.300 1.00 0.00 H new ATOM 576 N GLY A 32 15.357 9.240 3.523 1.00 0.00 N ATOM 577 CA GLY A 32 15.563 10.637 3.851 1.00 0.00 C ATOM 578 C GLY A 32 16.100 10.772 5.269 1.00 0.00 C ATOM 579 O GLY A 32 16.598 11.829 5.649 1.00 0.00 O ATOM 0 H GLY A 32 15.086 8.657 4.315 1.00 0.00 H new ATOM 0 HA2 GLY A 32 16.263 11.084 3.145 1.00 0.00 H new ATOM 0 HA3 GLY A 32 14.624 11.182 3.757 1.00 0.00 H new TER 583 GLY A 32