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 Single : A 4 SER OG : rot 180:sc= -0.0561 USER MOD Single : A 5 GLN : amide:sc=-0.00881 K(o=-0.0088,f=-0.53) USER MOD Single : A 7 THR OG1 : rot -120:sc= -0.251 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 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 MET CE :methyl 155:sc= -16! (180deg=-18.4!) USER MOD Single : A 23 ASN : amide:sc= -1.51 X(o=-1.5,f=-1.1) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc=-0.00527 K(o=-0.0053,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -8.493 10.185 3.637 1.00 0.00 N ATOM 2 CA PRO A 1 -9.933 10.086 3.752 1.00 0.00 C ATOM 3 C PRO A 1 -10.557 10.094 2.364 1.00 0.00 C ATOM 4 O PRO A 1 -10.848 11.156 1.818 1.00 0.00 O ATOM 5 CB PRO A 1 -10.348 11.323 4.546 1.00 0.00 C ATOM 6 CG PRO A 1 -9.281 12.347 4.161 1.00 0.00 C ATOM 7 CD PRO A 1 -8.022 11.491 4.046 1.00 0.00 C ATOM 0 H2 PRO A 1 -8.213 10.007 2.672 1.00 0.00 H new ATOM 0 H3 PRO A 1 -8.053 9.467 4.212 1.00 0.00 H new ATOM 0 HA PRO A 1 -10.258 9.168 4.242 1.00 0.00 H new ATOM 0 HB2 PRO A 1 -11.349 11.660 4.275 1.00 0.00 H new ATOM 0 HB3 PRO A 1 -10.356 11.131 5.619 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -9.519 12.846 3.222 1.00 0.00 H new ATOM 0 HG3 PRO A 1 -9.174 13.125 4.917 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -7.328 11.907 3.316 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -7.492 11.439 4.997 1.00 0.00 H new ATOM 15 N PRO A 2 -10.761 8.905 1.793 1.00 0.00 N ATOM 16 CA PRO A 2 -11.342 8.719 0.481 1.00 0.00 C ATOM 17 C PRO A 2 -12.832 9.028 0.534 1.00 0.00 C ATOM 18 O PRO A 2 -13.300 9.678 1.466 1.00 0.00 O ATOM 19 CB PRO A 2 -11.099 7.248 0.149 1.00 0.00 C ATOM 20 CG PRO A 2 -11.104 6.586 1.527 1.00 0.00 C ATOM 21 CD PRO A 2 -10.430 7.637 2.406 1.00 0.00 C ATOM 0 HA PRO A 2 -10.907 9.376 -0.272 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -11.879 6.845 -0.497 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -10.150 7.101 -0.367 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -12.116 6.363 1.866 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -10.554 5.645 1.526 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -10.795 7.587 3.432 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -9.351 7.487 2.444 1.00 0.00 H new ATOM 29 N LEU A 3 -13.576 8.561 -0.471 1.00 0.00 N ATOM 30 CA LEU A 3 -15.006 8.790 -0.534 1.00 0.00 C ATOM 31 C LEU A 3 -15.747 7.586 0.028 1.00 0.00 C ATOM 32 O LEU A 3 -16.951 7.445 -0.175 1.00 0.00 O ATOM 33 CB LEU A 3 -15.415 9.049 -1.982 1.00 0.00 C ATOM 34 CG LEU A 3 -15.091 10.493 -2.351 1.00 0.00 C ATOM 35 CD1 LEU A 3 -13.762 10.541 -3.099 1.00 0.00 C ATOM 36 CD2 LEU A 3 -16.197 11.051 -3.242 1.00 0.00 C ATOM 0 H LEU A 3 -13.202 8.021 -1.251 1.00 0.00 H new ATOM 0 HA LEU A 3 -15.265 9.663 0.065 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -14.888 8.365 -2.648 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -16.481 8.860 -2.109 1.00 0.00 H new ATOM 0 HG LEU A 3 -15.019 11.092 -1.443 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -13.530 11.573 -3.363 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -12.972 10.143 -2.463 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -13.833 9.942 -4.007 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -15.966 12.083 -3.506 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -16.270 10.452 -4.150 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -17.146 11.017 -2.708 1.00 0.00 H new ATOM 48 N SER A 4 -15.025 6.716 0.738 1.00 0.00 N ATOM 49 CA SER A 4 -15.617 5.531 1.325 1.00 0.00 C ATOM 50 C SER A 4 -16.114 4.602 0.227 1.00 0.00 C ATOM 51 O SER A 4 -16.937 4.996 -0.597 1.00 0.00 O ATOM 52 CB SER A 4 -16.763 5.940 2.247 1.00 0.00 C ATOM 53 OG SER A 4 -16.444 7.160 2.879 1.00 0.00 O ATOM 0 H SER A 4 -14.026 6.819 0.916 1.00 0.00 H new ATOM 0 HA SER A 4 -14.868 4.998 1.911 1.00 0.00 H new ATOM 0 HB2 SER A 4 -17.685 6.044 1.675 1.00 0.00 H new ATOM 0 HB3 SER A 4 -16.937 5.166 2.994 1.00 0.00 H new ATOM 0 HG SER A 4 -17.180 7.424 3.470 1.00 0.00 H new ATOM 59 N GLN A 5 -15.613 3.365 0.217 1.00 0.00 N ATOM 60 CA GLN A 5 -16.007 2.389 -0.778 1.00 0.00 C ATOM 61 C GLN A 5 -15.285 2.666 -2.089 1.00 0.00 C ATOM 62 O GLN A 5 -14.708 1.760 -2.686 1.00 0.00 O ATOM 63 CB GLN A 5 -17.520 2.446 -0.972 1.00 0.00 C ATOM 64 CG GLN A 5 -17.843 2.457 -2.464 1.00 0.00 C ATOM 65 CD GLN A 5 -19.335 2.269 -2.698 1.00 0.00 C ATOM 66 OE1 GLN A 5 -19.962 1.421 -2.067 1.00 0.00 O ATOM 67 NE2 GLN A 5 -19.902 3.064 -3.608 1.00 0.00 N ATOM 0 H GLN A 5 -14.931 3.023 0.894 1.00 0.00 H new ATOM 0 HA GLN A 5 -15.733 1.389 -0.441 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -17.991 1.587 -0.494 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -17.925 3.339 -0.495 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -17.518 3.400 -2.904 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -17.289 1.664 -2.966 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -19.338 3.753 -4.106 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -20.899 2.983 -3.806 1.00 0.00 H new ATOM 76 N GLU A 6 -15.317 3.924 -2.536 1.00 0.00 N ATOM 77 CA GLU A 6 -14.664 4.310 -3.771 1.00 0.00 C ATOM 78 C GLU A 6 -13.337 3.578 -3.908 1.00 0.00 C ATOM 79 O GLU A 6 -13.031 3.034 -4.967 1.00 0.00 O ATOM 80 CB GLU A 6 -14.452 5.821 -3.781 1.00 0.00 C ATOM 81 CG GLU A 6 -14.753 6.368 -5.173 1.00 0.00 C ATOM 82 CD GLU A 6 -15.469 7.708 -5.088 1.00 0.00 C ATOM 83 OE1 GLU A 6 -16.313 7.843 -4.175 1.00 0.00 O ATOM 84 OE2 GLU A 6 -15.160 8.572 -5.936 1.00 0.00 O ATOM 0 H GLU A 6 -15.791 4.688 -2.054 1.00 0.00 H new ATOM 0 HA GLU A 6 -15.293 4.037 -4.619 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -15.101 6.295 -3.044 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -13.426 6.057 -3.500 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -13.824 6.483 -5.732 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -15.369 5.656 -5.722 1.00 0.00 H new ATOM 91 N THR A 7 -12.546 3.564 -2.832 1.00 0.00 N ATOM 92 CA THR A 7 -11.260 2.898 -2.841 1.00 0.00 C ATOM 93 C THR A 7 -11.399 1.493 -2.273 1.00 0.00 C ATOM 94 O THR A 7 -11.769 0.565 -2.989 1.00 0.00 O ATOM 95 CB THR A 7 -10.260 3.713 -2.026 1.00 0.00 C ATOM 96 OG1 THR A 7 -10.811 4.979 -1.738 1.00 0.00 O ATOM 97 CG2 THR A 7 -8.973 3.889 -2.827 1.00 0.00 C ATOM 0 H THR A 7 -12.783 4.010 -1.946 1.00 0.00 H new ATOM 0 HA THR A 7 -10.897 2.819 -3.866 1.00 0.00 H new ATOM 0 HB THR A 7 -10.039 3.191 -1.095 1.00 0.00 H new ATOM 0 HG1 THR A 7 -10.239 5.679 -2.117 1.00 0.00 H new ATOM 0 HG21 THR A 7 -8.259 4.471 -2.245 1.00 0.00 H new ATOM 0 HG22 THR A 7 -8.547 2.911 -3.051 1.00 0.00 H new ATOM 0 HG23 THR A 7 -9.193 4.411 -3.758 1.00 0.00 H new ATOM 105 N PHE A 8 -11.103 1.338 -0.981 1.00 0.00 N ATOM 106 CA PHE A 8 -11.197 0.049 -0.326 1.00 0.00 C ATOM 107 C PHE A 8 -11.436 -1.041 -1.361 1.00 0.00 C ATOM 108 O PHE A 8 -10.596 -1.918 -1.547 1.00 0.00 O ATOM 109 CB PHE A 8 -12.329 0.082 0.697 1.00 0.00 C ATOM 110 CG PHE A 8 -12.452 1.402 1.419 1.00 0.00 C ATOM 111 CD1 PHE A 8 -12.574 2.590 0.688 1.00 0.00 C ATOM 112 CD2 PHE A 8 -12.441 1.439 2.818 1.00 0.00 C ATOM 113 CE1 PHE A 8 -12.685 3.815 1.357 1.00 0.00 C ATOM 114 CE2 PHE A 8 -12.552 2.664 3.487 1.00 0.00 C ATOM 115 CZ PHE A 8 -12.674 3.852 2.757 1.00 0.00 C ATOM 0 H PHE A 8 -10.796 2.097 -0.373 1.00 0.00 H new ATOM 0 HA PHE A 8 -10.263 -0.170 0.191 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -13.270 -0.136 0.192 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -12.169 -0.710 1.429 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -12.582 2.561 -0.392 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -12.347 0.523 3.382 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -12.779 4.731 0.793 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -12.543 2.692 4.567 1.00 0.00 H new ATOM 0 HZ PHE A 8 -12.760 4.797 3.273 1.00 0.00 H new ATOM 125 N SER A 9 -12.586 -0.983 -2.037 1.00 0.00 N ATOM 126 CA SER A 9 -12.927 -1.962 -3.049 1.00 0.00 C ATOM 127 C SER A 9 -11.667 -2.420 -3.770 1.00 0.00 C ATOM 128 O SER A 9 -11.330 -3.602 -3.746 1.00 0.00 O ATOM 129 CB SER A 9 -13.921 -1.351 -4.032 1.00 0.00 C ATOM 130 OG SER A 9 -14.476 -2.370 -4.833 1.00 0.00 O ATOM 0 H SER A 9 -13.293 -0.262 -1.894 1.00 0.00 H new ATOM 0 HA SER A 9 -13.388 -2.831 -2.579 1.00 0.00 H new ATOM 0 HB2 SER A 9 -14.710 -0.829 -3.491 1.00 0.00 H new ATOM 0 HB3 SER A 9 -13.422 -0.612 -4.659 1.00 0.00 H new ATOM 0 HG SER A 9 -15.116 -1.978 -5.464 1.00 0.00 H new ATOM 136 N ASP A 10 -10.970 -1.480 -4.412 1.00 0.00 N ATOM 137 CA ASP A 10 -9.753 -1.790 -5.136 1.00 0.00 C ATOM 138 C ASP A 10 -8.545 -1.528 -4.248 1.00 0.00 C ATOM 139 O ASP A 10 -7.502 -2.155 -4.415 1.00 0.00 O ATOM 140 CB ASP A 10 -9.687 -0.944 -6.404 1.00 0.00 C ATOM 141 CG ASP A 10 -9.396 -1.811 -7.621 1.00 0.00 C ATOM 142 OD1 ASP A 10 -10.231 -2.699 -7.898 1.00 0.00 O ATOM 143 OD2 ASP A 10 -8.343 -1.570 -8.251 1.00 0.00 O ATOM 0 H ASP A 10 -11.236 -0.496 -4.440 1.00 0.00 H new ATOM 0 HA ASP A 10 -9.750 -2.843 -5.418 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -10.631 -0.418 -6.545 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -8.912 -0.185 -6.300 1.00 0.00 H new ATOM 148 N LEU A 11 -8.689 -0.598 -3.301 1.00 0.00 N ATOM 149 CA LEU A 11 -7.611 -0.258 -2.393 1.00 0.00 C ATOM 150 C LEU A 11 -7.309 -1.441 -1.484 1.00 0.00 C ATOM 151 O LEU A 11 -6.243 -2.045 -1.581 1.00 0.00 O ATOM 152 CB LEU A 11 -8.005 0.967 -1.573 1.00 0.00 C ATOM 153 CG LEU A 11 -6.777 1.845 -1.349 1.00 0.00 C ATOM 154 CD1 LEU A 11 -6.364 2.488 -2.670 1.00 0.00 C ATOM 155 CD2 LEU A 11 -7.110 2.936 -0.335 1.00 0.00 C ATOM 0 H LEU A 11 -9.548 -0.070 -3.149 1.00 0.00 H new ATOM 0 HA LEU A 11 -6.711 -0.024 -2.962 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -8.779 1.532 -2.092 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -8.424 0.658 -0.615 1.00 0.00 H new ATOM 0 HG LEU A 11 -5.958 1.234 -0.970 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -5.487 3.115 -2.511 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -6.127 1.710 -3.395 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -7.183 3.099 -3.049 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -6.233 3.563 -0.175 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -7.929 3.547 -0.714 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -7.406 2.478 0.609 1.00 0.00 H new ATOM 167 N TRP A 12 -8.251 -1.772 -0.598 1.00 0.00 N ATOM 168 CA TRP A 12 -8.078 -2.881 0.319 1.00 0.00 C ATOM 169 C TRP A 12 -7.618 -4.116 -0.443 1.00 0.00 C ATOM 170 O TRP A 12 -6.783 -4.874 0.046 1.00 0.00 O ATOM 171 CB TRP A 12 -9.394 -3.151 1.043 1.00 0.00 C ATOM 172 CG TRP A 12 -10.014 -4.479 0.748 1.00 0.00 C ATOM 173 CD1 TRP A 12 -11.215 -4.666 0.158 1.00 0.00 C ATOM 174 CD2 TRP A 12 -9.490 -5.815 1.017 1.00 0.00 C ATOM 175 NE1 TRP A 12 -11.468 -6.016 0.045 1.00 0.00 N ATOM 176 CE2 TRP A 12 -10.435 -6.773 0.560 1.00 0.00 C ATOM 177 CE3 TRP A 12 -8.312 -6.316 1.601 1.00 0.00 C ATOM 178 CZ2 TRP A 12 -10.226 -8.150 0.675 1.00 0.00 C ATOM 179 CZ3 TRP A 12 -8.092 -7.696 1.721 1.00 0.00 C ATOM 180 CH2 TRP A 12 -9.044 -8.613 1.260 1.00 0.00 C ATOM 0 H TRP A 12 -9.140 -1.282 -0.503 1.00 0.00 H new ATOM 0 HA TRP A 12 -7.316 -2.631 1.058 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -9.223 -3.077 2.117 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -10.105 -2.368 0.779 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -11.875 -3.879 -0.174 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -12.314 -6.408 -0.368 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -7.564 -5.626 1.963 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -10.968 -8.848 0.316 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -7.179 -8.055 2.173 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -8.866 -9.674 1.356 1.00 0.00 H new ATOM 191 N LYS A 13 -8.165 -4.316 -1.644 1.00 0.00 N ATOM 192 CA LYS A 13 -7.808 -5.456 -2.464 1.00 0.00 C ATOM 193 C LYS A 13 -6.408 -5.269 -3.031 1.00 0.00 C ATOM 194 O LYS A 13 -5.689 -6.241 -3.250 1.00 0.00 O ATOM 195 CB LYS A 13 -8.829 -5.613 -3.588 1.00 0.00 C ATOM 196 CG LYS A 13 -8.895 -7.077 -4.014 1.00 0.00 C ATOM 197 CD LYS A 13 -9.829 -7.217 -5.213 1.00 0.00 C ATOM 198 CE LYS A 13 -9.949 -8.689 -5.595 1.00 0.00 C ATOM 199 NZ LYS A 13 -11.267 -8.976 -6.183 1.00 0.00 N ATOM 0 H LYS A 13 -8.858 -3.696 -2.064 1.00 0.00 H new ATOM 0 HA LYS A 13 -7.813 -6.360 -1.855 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -9.810 -5.276 -3.253 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -8.551 -4.988 -4.437 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -7.899 -7.437 -4.272 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -9.252 -7.691 -3.188 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -10.812 -6.812 -4.971 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -9.445 -6.642 -6.056 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -9.165 -8.949 -6.307 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -9.797 -9.311 -4.713 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -11.323 -9.984 -6.434 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -12.012 -8.749 -5.493 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -11.399 -8.398 -7.038 1.00 0.00 H new ATOM 213 N LEU A 14 -6.023 -4.013 -3.269 1.00 0.00 N ATOM 214 CA LEU A 14 -4.713 -3.703 -3.808 1.00 0.00 C ATOM 215 C LEU A 14 -3.653 -3.895 -2.733 1.00 0.00 C ATOM 216 O LEU A 14 -2.562 -4.386 -3.014 1.00 0.00 O ATOM 217 CB LEU A 14 -4.703 -2.268 -4.327 1.00 0.00 C ATOM 218 CG LEU A 14 -5.114 -2.256 -5.796 1.00 0.00 C ATOM 219 CD1 LEU A 14 -3.899 -1.938 -6.662 1.00 0.00 C ATOM 220 CD2 LEU A 14 -5.670 -3.624 -6.180 1.00 0.00 C ATOM 0 H LEU A 14 -6.609 -3.197 -3.093 1.00 0.00 H new ATOM 0 HA LEU A 14 -4.488 -4.376 -4.635 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.387 -1.654 -3.742 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.709 -1.836 -4.213 1.00 0.00 H new ATOM 0 HG LEU A 14 -5.880 -1.496 -5.953 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -4.193 -1.929 -7.712 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -3.503 -0.960 -6.388 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -3.132 -2.697 -6.506 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -5.964 -3.616 -7.230 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -4.905 -4.385 -6.023 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -6.539 -3.850 -5.562 1.00 0.00 H new ATOM 232 N LEU A 15 -3.977 -3.507 -1.497 1.00 0.00 N ATOM 233 CA LEU A 15 -3.055 -3.638 -0.387 1.00 0.00 C ATOM 234 C LEU A 15 -2.808 -5.111 -0.091 1.00 0.00 C ATOM 235 O LEU A 15 -1.909 -5.450 0.674 1.00 0.00 O ATOM 236 CB LEU A 15 -3.628 -2.930 0.837 1.00 0.00 C ATOM 237 CG LEU A 15 -2.780 -1.703 1.158 1.00 0.00 C ATOM 238 CD1 LEU A 15 -3.033 -0.620 0.113 1.00 0.00 C ATOM 239 CD2 LEU A 15 -3.153 -1.174 2.540 1.00 0.00 C ATOM 0 H LEU A 15 -4.878 -3.099 -1.248 1.00 0.00 H new ATOM 0 HA LEU A 15 -2.103 -3.175 -0.645 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -4.660 -2.633 0.649 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -3.642 -3.609 1.690 1.00 0.00 H new ATOM 0 HG LEU A 15 -1.725 -1.978 1.147 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -2.427 0.256 0.343 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -2.766 -0.997 -0.874 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -4.088 -0.344 0.123 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -2.547 -0.297 2.770 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -4.208 -0.900 2.552 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -2.971 -1.947 3.287 1.00 0.00 H new ATOM 251 N LYS A 16 -3.610 -5.986 -0.702 1.00 0.00 N ATOM 252 CA LYS A 16 -3.474 -7.415 -0.500 1.00 0.00 C ATOM 253 C LYS A 16 -2.213 -7.917 -1.189 1.00 0.00 C ATOM 254 O LYS A 16 -2.034 -9.121 -1.361 1.00 0.00 O ATOM 255 CB LYS A 16 -4.708 -8.125 -1.049 1.00 0.00 C ATOM 256 CG LYS A 16 -5.126 -9.234 -0.088 1.00 0.00 C ATOM 257 CD LYS A 16 -6.416 -9.880 -0.584 1.00 0.00 C ATOM 258 CE LYS A 16 -6.712 -11.128 0.242 1.00 0.00 C ATOM 259 NZ LYS A 16 -7.684 -11.995 -0.441 1.00 0.00 N ATOM 0 H LYS A 16 -4.360 -5.721 -1.341 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.391 -7.628 0.566 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -5.524 -7.413 -1.177 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -4.493 -8.543 -2.032 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -4.337 -9.983 -0.015 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -5.272 -8.827 0.912 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -7.243 -9.174 -0.504 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -6.322 -10.143 -1.638 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -5.788 -11.679 0.418 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -7.101 -10.838 1.218 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -7.868 -12.837 0.142 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -8.572 -11.474 -0.586 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -7.300 -12.289 -1.362 1.00 0.00 H new ATOM 273 N LYS A 17 -1.337 -6.990 -1.583 1.00 0.00 N ATOM 274 CA LYS A 17 -0.099 -7.344 -2.249 1.00 0.00 C ATOM 275 C LYS A 17 0.844 -6.149 -2.258 1.00 0.00 C ATOM 276 O LYS A 17 2.057 -6.314 -2.371 1.00 0.00 O ATOM 277 CB LYS A 17 -0.402 -7.803 -3.673 1.00 0.00 C ATOM 278 CG LYS A 17 0.611 -7.186 -4.632 1.00 0.00 C ATOM 279 CD LYS A 17 0.466 -5.667 -4.619 1.00 0.00 C ATOM 280 CE LYS A 17 0.253 -5.163 -6.044 1.00 0.00 C ATOM 281 NZ LYS A 17 1.536 -4.838 -6.686 1.00 0.00 N ATOM 0 H LYS A 17 -1.470 -5.988 -1.448 1.00 0.00 H new ATOM 0 HA LYS A 17 0.386 -8.160 -1.712 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -0.360 -8.891 -3.733 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -1.413 -7.507 -3.955 1.00 0.00 H new ATOM 0 HG2 LYS A 17 1.623 -7.468 -4.340 1.00 0.00 H new ATOM 0 HG3 LYS A 17 0.452 -7.568 -5.640 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -0.375 -5.377 -3.990 1.00 0.00 H new ATOM 0 HD3 LYS A 17 1.357 -5.210 -4.190 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -0.268 -5.922 -6.628 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -0.385 -4.279 -6.029 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 1.364 -4.498 -7.654 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 2.020 -4.097 -6.139 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 2.133 -5.689 -6.719 1.00 0.00 H new ATOM 295 N TRP A 18 0.285 -4.943 -2.138 1.00 0.00 N ATOM 296 CA TRP A 18 1.081 -3.732 -2.131 1.00 0.00 C ATOM 297 C TRP A 18 1.464 -3.371 -0.703 1.00 0.00 C ATOM 298 O TRP A 18 2.605 -3.000 -0.439 1.00 0.00 O ATOM 299 CB TRP A 18 0.289 -2.601 -2.781 1.00 0.00 C ATOM 300 CG TRP A 18 1.091 -1.696 -3.662 1.00 0.00 C ATOM 301 CD1 TRP A 18 0.923 -1.555 -4.995 1.00 0.00 C ATOM 302 CD2 TRP A 18 2.187 -0.802 -3.301 1.00 0.00 C ATOM 303 NE1 TRP A 18 1.834 -0.641 -5.480 1.00 0.00 N ATOM 304 CE2 TRP A 18 2.640 -0.144 -4.476 1.00 0.00 C ATOM 305 CE3 TRP A 18 2.846 -0.480 -2.101 1.00 0.00 C ATOM 306 CZ2 TRP A 18 3.687 0.782 -4.464 1.00 0.00 C ATOM 307 CZ3 TRP A 18 3.897 0.448 -2.077 1.00 0.00 C ATOM 308 CH2 TRP A 18 4.320 1.079 -3.253 1.00 0.00 C ATOM 0 H TRP A 18 -0.719 -4.788 -2.045 1.00 0.00 H new ATOM 0 HA TRP A 18 1.997 -3.892 -2.700 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -0.519 -3.035 -3.370 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -0.174 -2.003 -1.996 1.00 0.00 H new ATOM 0 HD1 TRP A 18 0.188 -2.078 -5.589 1.00 0.00 H new ATOM 0 HE1 TRP A 18 1.904 -0.366 -6.460 1.00 0.00 H new ATOM 0 HE3 TRP A 18 2.537 -0.956 -1.182 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 4.003 1.262 -5.378 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 4.385 0.678 -1.142 1.00 0.00 H new ATOM 0 HH2 TRP A 18 5.131 1.792 -3.225 1.00 0.00 H new ATOM 319 N LYS A 19 0.505 -3.481 0.219 1.00 0.00 N ATOM 320 CA LYS A 19 0.747 -3.167 1.613 1.00 0.00 C ATOM 321 C LYS A 19 2.095 -3.725 2.043 1.00 0.00 C ATOM 322 O LYS A 19 2.928 -2.999 2.581 1.00 0.00 O ATOM 323 CB LYS A 19 -0.376 -3.748 2.467 1.00 0.00 C ATOM 324 CG LYS A 19 -0.396 -3.051 3.824 1.00 0.00 C ATOM 325 CD LYS A 19 -0.935 -4.009 4.882 1.00 0.00 C ATOM 326 CE LYS A 19 0.176 -4.356 5.869 1.00 0.00 C ATOM 327 NZ LYS A 19 -0.340 -5.168 6.981 1.00 0.00 N ATOM 0 H LYS A 19 -0.447 -3.787 0.016 1.00 0.00 H new ATOM 0 HA LYS A 19 0.766 -2.085 1.747 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -1.334 -3.617 1.965 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -0.230 -4.820 2.599 1.00 0.00 H new ATOM 0 HG2 LYS A 19 0.609 -2.725 4.092 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -1.019 -2.158 3.776 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -1.773 -3.552 5.408 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -1.312 -4.916 4.409 1.00 0.00 H new ATOM 0 HE2 LYS A 19 0.968 -4.900 5.354 1.00 0.00 H new ATOM 0 HE3 LYS A 19 0.620 -3.440 6.259 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 0.435 -5.390 7.638 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -1.079 -4.637 7.485 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -0.742 -6.052 6.608 1.00 0.00 H new ATOM 341 N MET A 20 2.310 -5.022 1.806 1.00 0.00 N ATOM 342 CA MET A 20 3.554 -5.668 2.172 1.00 0.00 C ATOM 343 C MET A 20 4.707 -4.681 2.049 1.00 0.00 C ATOM 344 O MET A 20 5.582 -4.635 2.910 1.00 0.00 O ATOM 345 CB MET A 20 3.782 -6.878 1.270 1.00 0.00 C ATOM 346 CG MET A 20 3.308 -6.556 -0.144 1.00 0.00 C ATOM 347 SD MET A 20 4.641 -6.467 -1.364 1.00 0.00 S ATOM 348 CE MET A 20 4.162 -4.939 -2.207 1.00 0.00 C ATOM 0 H MET A 20 1.631 -5.639 1.361 1.00 0.00 H new ATOM 0 HA MET A 20 3.500 -6.005 3.207 1.00 0.00 H new ATOM 0 HB2 MET A 20 4.839 -7.142 1.259 1.00 0.00 H new ATOM 0 HB3 MET A 20 3.242 -7.741 1.658 1.00 0.00 H new ATOM 0 HG2 MET A 20 2.592 -7.315 -0.458 1.00 0.00 H new ATOM 0 HG3 MET A 20 2.777 -5.604 -0.130 1.00 0.00 H new ATOM 0 HE1 MET A 20 5.041 -4.484 -2.663 1.00 0.00 H new ATOM 0 HE2 MET A 20 3.428 -5.165 -2.981 1.00 0.00 H new ATOM 0 HE3 MET A 20 3.727 -4.247 -1.486 1.00 0.00 H new ATOM 358 N ARG A 21 4.704 -3.890 0.973 1.00 0.00 N ATOM 359 CA ARG A 21 5.746 -2.910 0.742 1.00 0.00 C ATOM 360 C ARG A 21 5.324 -1.564 1.314 1.00 0.00 C ATOM 361 O ARG A 21 6.098 -0.914 2.013 1.00 0.00 O ATOM 362 CB ARG A 21 6.016 -2.800 -0.756 1.00 0.00 C ATOM 363 CG ARG A 21 7.047 -3.848 -1.165 1.00 0.00 C ATOM 364 CD ARG A 21 7.422 -3.648 -2.631 1.00 0.00 C ATOM 365 NE ARG A 21 7.395 -4.918 -3.357 1.00 0.00 N ATOM 366 CZ ARG A 21 7.241 -4.990 -4.686 1.00 0.00 C ATOM 367 NH1 ARG A 21 7.104 -3.869 -5.407 1.00 0.00 N ATOM 368 NH2 ARG A 21 7.223 -6.184 -5.295 1.00 0.00 N ATOM 0 H ARG A 21 3.985 -3.916 0.250 1.00 0.00 H new ATOM 0 HA ARG A 21 6.663 -3.223 1.241 1.00 0.00 H new ATOM 0 HB2 ARG A 21 5.092 -2.946 -1.315 1.00 0.00 H new ATOM 0 HB3 ARG A 21 6.380 -1.802 -0.998 1.00 0.00 H new ATOM 0 HG2 ARG A 21 7.934 -3.765 -0.537 1.00 0.00 H new ATOM 0 HG3 ARG A 21 6.643 -4.849 -1.015 1.00 0.00 H new ATOM 0 HD2 ARG A 21 6.730 -2.945 -3.095 1.00 0.00 H new ATOM 0 HD3 ARG A 21 8.417 -3.207 -2.699 1.00 0.00 H new ATOM 0 HE ARG A 21 7.498 -5.785 -2.829 1.00 0.00 H new ATOM 0 HH11 ARG A 21 7.117 -2.960 -4.944 1.00 0.00 H new ATOM 0 HH12 ARG A 21 6.987 -3.924 -6.419 1.00 0.00 H new ATOM 0 HH21 ARG A 21 7.327 -7.038 -4.747 1.00 0.00 H new ATOM 0 HH22 ARG A 21 7.106 -6.239 -6.307 1.00 0.00 H new ATOM 382 N ARG A 22 4.091 -1.147 1.015 1.00 0.00 N ATOM 383 CA ARG A 22 3.573 0.117 1.498 1.00 0.00 C ATOM 384 C ARG A 22 3.438 0.073 3.014 1.00 0.00 C ATOM 385 O ARG A 22 2.699 0.864 3.596 1.00 0.00 O ATOM 386 CB ARG A 22 2.224 0.397 0.843 1.00 0.00 C ATOM 387 CG ARG A 22 1.651 1.699 1.395 1.00 0.00 C ATOM 388 CD ARG A 22 2.776 2.716 1.571 1.00 0.00 C ATOM 389 NE ARG A 22 3.619 2.779 0.377 1.00 0.00 N ATOM 390 CZ ARG A 22 3.198 3.306 -0.781 1.00 0.00 C ATOM 391 NH1 ARG A 22 1.957 3.803 -0.879 1.00 0.00 N ATOM 392 NH2 ARG A 22 4.017 3.334 -1.841 1.00 0.00 N ATOM 0 H ARG A 22 3.437 -1.675 0.437 1.00 0.00 H new ATOM 0 HA ARG A 22 4.262 0.920 1.237 1.00 0.00 H new ATOM 0 HB2 ARG A 22 2.341 0.468 -0.238 1.00 0.00 H new ATOM 0 HB3 ARG A 22 1.536 -0.426 1.036 1.00 0.00 H new ATOM 0 HG2 ARG A 22 0.894 2.092 0.717 1.00 0.00 H new ATOM 0 HG3 ARG A 22 1.159 1.516 2.350 1.00 0.00 H new ATOM 0 HD2 ARG A 22 2.353 3.700 1.774 1.00 0.00 H new ATOM 0 HD3 ARG A 22 3.383 2.446 2.435 1.00 0.00 H new ATOM 0 HE ARG A 22 4.567 2.406 0.428 1.00 0.00 H new ATOM 0 HH11 ARG A 22 1.333 3.780 -0.072 1.00 0.00 H new ATOM 0 HH12 ARG A 22 1.636 4.204 -1.760 1.00 0.00 H new ATOM 0 HH21 ARG A 22 4.961 2.954 -1.766 1.00 0.00 H new ATOM 0 HH22 ARG A 22 3.697 3.735 -2.722 1.00 0.00 H new ATOM 406 N ASN A 23 4.154 -0.855 3.653 1.00 0.00 N ATOM 407 CA ASN A 23 4.109 -0.995 5.094 1.00 0.00 C ATOM 408 C ASN A 23 5.458 -1.472 5.612 1.00 0.00 C ATOM 409 O ASN A 23 5.563 -1.934 6.745 1.00 0.00 O ATOM 410 CB ASN A 23 3.006 -1.979 5.474 1.00 0.00 C ATOM 411 CG ASN A 23 2.082 -1.380 6.524 1.00 0.00 C ATOM 412 OD1 ASN A 23 1.472 -0.338 6.295 1.00 0.00 O ATOM 413 ND2 ASN A 23 1.978 -2.042 7.679 1.00 0.00 N ATOM 0 H ASN A 23 4.771 -1.519 3.185 1.00 0.00 H new ATOM 0 HA ASN A 23 3.890 -0.029 5.549 1.00 0.00 H new ATOM 0 HB2 ASN A 23 2.431 -2.247 4.588 1.00 0.00 H new ATOM 0 HB3 ASN A 23 3.449 -2.899 5.856 1.00 0.00 H new ATOM 0 HD21 ASN A 23 1.372 -1.686 8.418 1.00 0.00 H new ATOM 0 HD22 ASN A 23 2.505 -2.904 7.822 1.00 0.00 H new ATOM 420 N GLN A 24 6.493 -1.358 4.776 1.00 0.00 N ATOM 421 CA GLN A 24 7.829 -1.777 5.152 1.00 0.00 C ATOM 422 C GLN A 24 8.842 -1.228 4.158 1.00 0.00 C ATOM 423 O GLN A 24 9.206 -0.056 4.224 1.00 0.00 O ATOM 424 CB GLN A 24 7.887 -3.302 5.197 1.00 0.00 C ATOM 425 CG GLN A 24 7.207 -3.801 6.468 1.00 0.00 C ATOM 426 CD GLN A 24 7.840 -5.099 6.949 1.00 0.00 C ATOM 427 OE1 GLN A 24 8.933 -5.088 7.511 1.00 0.00 O ATOM 428 NE2 GLN A 24 7.151 -6.220 6.725 1.00 0.00 N ATOM 0 H GLN A 24 6.422 -0.977 3.833 1.00 0.00 H new ATOM 0 HA GLN A 24 8.073 -1.386 6.140 1.00 0.00 H new ATOM 0 HB2 GLN A 24 7.394 -3.721 4.320 1.00 0.00 H new ATOM 0 HB3 GLN A 24 8.924 -3.638 5.171 1.00 0.00 H new ATOM 0 HG2 GLN A 24 7.284 -3.043 7.248 1.00 0.00 H new ATOM 0 HG3 GLN A 24 6.145 -3.958 6.280 1.00 0.00 H new ATOM 0 HE21 GLN A 24 6.247 -6.178 6.254 1.00 0.00 H new ATOM 0 HE22 GLN A 24 7.528 -7.119 7.025 1.00 0.00 H new ATOM 437 N PHE A 25 9.298 -2.078 3.235 1.00 0.00 N ATOM 438 CA PHE A 25 10.264 -1.671 2.235 1.00 0.00 C ATOM 439 C PHE A 25 9.997 -0.234 1.812 1.00 0.00 C ATOM 440 O PHE A 25 10.924 0.565 1.699 1.00 0.00 O ATOM 441 CB PHE A 25 10.180 -2.613 1.036 1.00 0.00 C ATOM 442 CG PHE A 25 10.851 -2.072 -0.203 1.00 0.00 C ATOM 443 CD1 PHE A 25 10.366 -0.907 -0.810 1.00 0.00 C ATOM 444 CD2 PHE A 25 11.957 -2.736 -0.748 1.00 0.00 C ATOM 445 CE1 PHE A 25 10.986 -0.406 -1.961 1.00 0.00 C ATOM 446 CE2 PHE A 25 12.577 -2.235 -1.898 1.00 0.00 C ATOM 447 CZ PHE A 25 12.092 -1.070 -2.505 1.00 0.00 C ATOM 0 H PHE A 25 9.007 -3.053 3.167 1.00 0.00 H new ATOM 0 HA PHE A 25 11.269 -1.723 2.653 1.00 0.00 H new ATOM 0 HB2 PHE A 25 10.637 -3.566 1.300 1.00 0.00 H new ATOM 0 HB3 PHE A 25 9.132 -2.813 0.814 1.00 0.00 H new ATOM 0 HD1 PHE A 25 9.513 -0.395 -0.390 1.00 0.00 H new ATOM 0 HD2 PHE A 25 12.331 -3.635 -0.281 1.00 0.00 H new ATOM 0 HE1 PHE A 25 10.611 0.492 -2.429 1.00 0.00 H new ATOM 0 HE2 PHE A 25 13.430 -2.747 -2.318 1.00 0.00 H new ATOM 0 HZ PHE A 25 12.571 -0.684 -3.393 1.00 0.00 H new ATOM 457 N TRP A 26 8.724 0.096 1.578 1.00 0.00 N ATOM 458 CA TRP A 26 8.347 1.435 1.171 1.00 0.00 C ATOM 459 C TRP A 26 9.104 2.461 2.003 1.00 0.00 C ATOM 460 O TRP A 26 9.598 3.452 1.470 1.00 0.00 O ATOM 461 CB TRP A 26 6.840 1.609 1.336 1.00 0.00 C ATOM 462 CG TRP A 26 6.397 1.977 2.716 1.00 0.00 C ATOM 463 CD1 TRP A 26 5.852 1.126 3.613 1.00 0.00 C ATOM 464 CD2 TRP A 26 6.446 3.277 3.379 1.00 0.00 C ATOM 465 NE1 TRP A 26 5.563 1.806 4.778 1.00 0.00 N ATOM 466 CE2 TRP A 26 5.910 3.139 4.687 1.00 0.00 C ATOM 467 CE3 TRP A 26 6.889 4.559 3.008 1.00 0.00 C ATOM 468 CZ2 TRP A 26 5.817 4.211 5.579 1.00 0.00 C ATOM 469 CZ3 TRP A 26 6.801 5.642 3.895 1.00 0.00 C ATOM 470 CH2 TRP A 26 6.267 5.472 5.178 1.00 0.00 C ATOM 0 H TRP A 26 7.942 -0.553 1.666 1.00 0.00 H new ATOM 0 HA TRP A 26 8.605 1.587 0.123 1.00 0.00 H new ATOM 0 HB2 TRP A 26 6.500 2.379 0.643 1.00 0.00 H new ATOM 0 HB3 TRP A 26 6.348 0.680 1.047 1.00 0.00 H new ATOM 0 HD1 TRP A 26 5.671 0.075 3.444 1.00 0.00 H new ATOM 0 HE1 TRP A 26 5.145 1.377 5.604 1.00 0.00 H new ATOM 0 HE3 TRP A 26 7.304 4.712 2.023 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 5.403 4.067 6.566 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 7.149 6.617 3.585 1.00 0.00 H new ATOM 0 HH2 TRP A 26 6.203 6.311 5.855 1.00 0.00 H new ATOM 481 N VAL A 27 9.193 2.220 3.313 1.00 0.00 N ATOM 482 CA VAL A 27 9.887 3.121 4.211 1.00 0.00 C ATOM 483 C VAL A 27 11.176 3.603 3.561 1.00 0.00 C ATOM 484 O VAL A 27 11.499 4.787 3.620 1.00 0.00 O ATOM 485 CB VAL A 27 10.179 2.404 5.525 1.00 0.00 C ATOM 486 CG1 VAL A 27 8.897 1.763 6.050 1.00 0.00 C ATOM 487 CG2 VAL A 27 11.230 1.322 5.292 1.00 0.00 C ATOM 0 H VAL A 27 8.788 1.402 3.769 1.00 0.00 H new ATOM 0 HA VAL A 27 9.261 3.989 4.418 1.00 0.00 H new ATOM 0 HB VAL A 27 10.552 3.122 6.255 1.00 0.00 H new ATOM 0 HG11 VAL A 27 9.105 1.250 6.989 1.00 0.00 H new ATOM 0 HG12 VAL A 27 8.146 2.535 6.217 1.00 0.00 H new ATOM 0 HG13 VAL A 27 8.524 1.045 5.320 1.00 0.00 H new ATOM 0 HG21 VAL A 27 11.439 0.809 6.231 1.00 0.00 H new ATOM 0 HG22 VAL A 27 10.857 0.604 4.562 1.00 0.00 H new ATOM 0 HG23 VAL A 27 12.146 1.779 4.917 1.00 0.00 H new ATOM 497 N LYS A 28 11.915 2.680 2.939 1.00 0.00 N ATOM 498 CA LYS A 28 13.162 3.017 2.283 1.00 0.00 C ATOM 499 C LYS A 28 12.898 3.962 1.119 1.00 0.00 C ATOM 500 O LYS A 28 13.686 4.867 0.860 1.00 0.00 O ATOM 501 CB LYS A 28 13.842 1.739 1.798 1.00 0.00 C ATOM 502 CG LYS A 28 14.448 1.002 2.989 1.00 0.00 C ATOM 503 CD LYS A 28 15.643 1.789 3.520 1.00 0.00 C ATOM 504 CE LYS A 28 15.434 2.094 5.001 1.00 0.00 C ATOM 505 NZ LYS A 28 16.403 3.094 5.475 1.00 0.00 N ATOM 0 H LYS A 28 11.662 1.693 2.881 1.00 0.00 H new ATOM 0 HA LYS A 28 13.822 3.521 2.989 1.00 0.00 H new ATOM 0 HB2 LYS A 28 13.119 1.100 1.291 1.00 0.00 H new ATOM 0 HB3 LYS A 28 14.619 1.980 1.072 1.00 0.00 H new ATOM 0 HG2 LYS A 28 13.701 0.881 3.774 1.00 0.00 H new ATOM 0 HG3 LYS A 28 14.761 0.002 2.690 1.00 0.00 H new ATOM 0 HD2 LYS A 28 16.560 1.216 3.382 1.00 0.00 H new ATOM 0 HD3 LYS A 28 15.759 2.717 2.960 1.00 0.00 H new ATOM 0 HE2 LYS A 28 14.420 2.461 5.161 1.00 0.00 H new ATOM 0 HE3 LYS A 28 15.537 1.178 5.583 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 16.240 3.284 6.484 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 17.369 2.732 5.342 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 16.286 3.974 4.934 1.00 0.00 H new ATOM 519 N VAL A 29 11.782 3.747 0.418 1.00 0.00 N ATOM 520 CA VAL A 29 11.418 4.578 -0.713 1.00 0.00 C ATOM 521 C VAL A 29 11.584 6.046 -0.347 1.00 0.00 C ATOM 522 O VAL A 29 11.624 6.905 -1.225 1.00 0.00 O ATOM 523 CB VAL A 29 9.978 4.280 -1.119 1.00 0.00 C ATOM 524 CG1 VAL A 29 9.560 5.226 -2.241 1.00 0.00 C ATOM 525 CG2 VAL A 29 9.875 2.837 -1.605 1.00 0.00 C ATOM 0 H VAL A 29 11.118 3.000 0.621 1.00 0.00 H new ATOM 0 HA VAL A 29 12.071 4.359 -1.557 1.00 0.00 H new ATOM 0 HB VAL A 29 9.321 4.422 -0.261 1.00 0.00 H new ATOM 0 HG11 VAL A 29 8.531 5.014 -2.532 1.00 0.00 H new ATOM 0 HG12 VAL A 29 9.634 6.257 -1.894 1.00 0.00 H new ATOM 0 HG13 VAL A 29 10.216 5.084 -3.100 1.00 0.00 H new ATOM 0 HG21 VAL A 29 8.846 2.623 -1.895 1.00 0.00 H new ATOM 0 HG22 VAL A 29 10.531 2.694 -2.464 1.00 0.00 H new ATOM 0 HG23 VAL A 29 10.174 2.161 -0.804 1.00 0.00 H new ATOM 535 N GLN A 30 11.681 6.332 0.953 1.00 0.00 N ATOM 536 CA GLN A 30 11.840 7.693 1.426 1.00 0.00 C ATOM 537 C GLN A 30 13.312 7.978 1.690 1.00 0.00 C ATOM 538 O GLN A 30 13.806 9.056 1.363 1.00 0.00 O ATOM 539 CB GLN A 30 11.016 7.888 2.695 1.00 0.00 C ATOM 540 CG GLN A 30 11.917 7.736 3.917 1.00 0.00 C ATOM 541 CD GLN A 30 11.095 7.716 5.198 1.00 0.00 C ATOM 542 OE1 GLN A 30 9.969 7.223 5.208 1.00 0.00 O ATOM 543 NE2 GLN A 30 11.662 8.254 6.281 1.00 0.00 N ATOM 0 H GLN A 30 11.651 5.631 1.693 1.00 0.00 H new ATOM 0 HA GLN A 30 11.486 8.390 0.667 1.00 0.00 H new ATOM 0 HB2 GLN A 30 10.553 8.875 2.692 1.00 0.00 H new ATOM 0 HB3 GLN A 30 10.208 7.157 2.733 1.00 0.00 H new ATOM 0 HG2 GLN A 30 12.494 6.815 3.836 1.00 0.00 H new ATOM 0 HG3 GLN A 30 12.632 8.558 3.951 1.00 0.00 H new ATOM 0 HE21 GLN A 30 12.600 8.651 6.222 1.00 0.00 H new ATOM 0 HE22 GLN A 30 11.157 8.268 7.167 1.00 0.00 H new ATOM 552 N ARG A 31 14.013 7.009 2.283 1.00 0.00 N ATOM 553 CA ARG A 31 15.421 7.161 2.588 1.00 0.00 C ATOM 554 C ARG A 31 15.744 8.630 2.816 1.00 0.00 C ATOM 555 O ARG A 31 16.254 9.302 1.922 1.00 0.00 O ATOM 556 CB ARG A 31 16.253 6.597 1.439 1.00 0.00 C ATOM 557 CG ARG A 31 17.724 6.939 1.660 1.00 0.00 C ATOM 558 CD ARG A 31 18.243 7.744 0.473 1.00 0.00 C ATOM 559 NE ARG A 31 19.688 7.951 0.571 1.00 0.00 N ATOM 560 CZ ARG A 31 20.387 8.632 -0.347 1.00 0.00 C ATOM 561 NH1 ARG A 31 19.764 9.158 -1.411 1.00 0.00 N ATOM 562 NH2 ARG A 31 21.710 8.788 -0.203 1.00 0.00 N ATOM 0 H ARG A 31 13.618 6.110 2.559 1.00 0.00 H new ATOM 0 HA ARG A 31 15.661 6.611 3.498 1.00 0.00 H new ATOM 0 HB2 ARG A 31 16.125 5.516 1.380 1.00 0.00 H new ATOM 0 HB3 ARG A 31 15.911 7.011 0.491 1.00 0.00 H new ATOM 0 HG2 ARG A 31 17.841 7.511 2.580 1.00 0.00 H new ATOM 0 HG3 ARG A 31 18.307 6.026 1.776 1.00 0.00 H new ATOM 0 HD2 ARG A 31 18.009 7.222 -0.455 1.00 0.00 H new ATOM 0 HD3 ARG A 31 17.736 8.708 0.433 1.00 0.00 H new ATOM 0 HE ARG A 31 20.184 7.560 1.372 1.00 0.00 H new ATOM 0 HH11 ARG A 31 18.757 9.040 -1.522 1.00 0.00 H new ATOM 0 HH12 ARG A 31 20.297 9.676 -2.109 1.00 0.00 H new ATOM 0 HH21 ARG A 31 22.186 8.388 0.606 1.00 0.00 H new ATOM 0 HH22 ARG A 31 22.241 9.307 -0.902 1.00 0.00 H new ATOM 576 N GLY A 32 15.447 9.130 4.018 1.00 0.00 N ATOM 577 CA GLY A 32 15.709 10.516 4.352 1.00 0.00 C ATOM 578 C GLY A 32 14.893 10.929 5.569 1.00 0.00 C ATOM 579 O GLY A 32 14.735 12.117 5.839 1.00 0.00 O ATOM 0 H GLY A 32 15.024 8.588 4.772 1.00 0.00 H new ATOM 0 HA2 GLY A 32 16.771 10.654 4.554 1.00 0.00 H new ATOM 0 HA3 GLY A 32 15.460 11.155 3.505 1.00 0.00 H new TER 583 GLY A 32