USER MOD reduce.3.24.130724 H: found=0, std=0, add=432, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 432 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 17 SER OG : rot 180:sc= 1.23 USER MOD Set 1.2: A 20 THR OG1 : rot 95:sc= 1.17 USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 ASN : amide:sc= -0.635 K(o=-0.64,f=-2.3!) USER MOD Single : A 12 GLN : amide:sc= -1.66 X(o=-1.7,f=-2.2!) USER MOD Single : A 28 SER OG : rot -57:sc=0.000663 USER MOD Single : A 36 LYS NZ :NH3+ 164:sc= -0.083 (180deg=-0.969) USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 HIS : no HD1:sc= -2.69! C(o=-2.7!,f=-1.7!) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 49 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.11) USER MOD ----------------------------------------------------------------- ATOM 20 N TYR A 2 2.410 7.475 -11.204 1.00 0.00 N ATOM 21 CA TYR A 2 1.875 7.761 -9.842 1.00 0.00 C ATOM 22 C TYR A 2 0.468 7.157 -9.718 1.00 0.00 C ATOM 23 O TYR A 2 -0.328 7.221 -10.634 1.00 0.00 O ATOM 24 CB TYR A 2 1.837 9.297 -9.624 1.00 0.00 C ATOM 25 CG TYR A 2 2.613 9.679 -8.374 1.00 0.00 C ATOM 26 CD1 TYR A 2 2.210 9.185 -7.127 1.00 0.00 C ATOM 27 CD2 TYR A 2 3.731 10.520 -8.464 1.00 0.00 C ATOM 28 CE1 TYR A 2 2.922 9.532 -5.972 1.00 0.00 C ATOM 29 CE2 TYR A 2 4.442 10.867 -7.310 1.00 0.00 C ATOM 30 CZ TYR A 2 4.037 10.372 -6.064 1.00 0.00 C ATOM 31 OH TYR A 2 4.739 10.714 -4.926 1.00 0.00 O ATOM 0 HA TYR A 2 2.515 7.316 -9.080 1.00 0.00 H new ATOM 0 HB2 TYR A 2 2.261 9.803 -10.491 1.00 0.00 H new ATOM 0 HB3 TYR A 2 0.804 9.632 -9.534 1.00 0.00 H new ATOM 0 HD1 TYR A 2 1.350 8.536 -7.056 1.00 0.00 H new ATOM 0 HD2 TYR A 2 4.044 10.900 -9.425 1.00 0.00 H new ATOM 0 HE1 TYR A 2 2.610 9.151 -5.011 1.00 0.00 H new ATOM 0 HE2 TYR A 2 5.302 11.516 -7.380 1.00 0.00 H new ATOM 0 HH TYR A 2 5.485 11.302 -5.166 1.00 0.00 H new ATOM 41 N LEU A 3 0.163 6.572 -8.586 1.00 0.00 N ATOM 42 CA LEU A 3 -1.185 5.956 -8.380 1.00 0.00 C ATOM 43 C LEU A 3 -1.708 6.348 -6.997 1.00 0.00 C ATOM 44 O LEU A 3 -1.031 6.195 -6.000 1.00 0.00 O ATOM 45 CB LEU A 3 -1.067 4.429 -8.463 1.00 0.00 C ATOM 46 CG LEU A 3 -0.873 3.987 -9.929 1.00 0.00 C ATOM 47 CD1 LEU A 3 -0.189 2.617 -9.969 1.00 0.00 C ATOM 48 CD2 LEU A 3 -2.231 3.882 -10.639 1.00 0.00 C ATOM 0 H LEU A 3 0.795 6.494 -7.789 1.00 0.00 H new ATOM 0 HA LEU A 3 -1.872 6.310 -9.149 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.226 4.089 -7.859 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.963 3.965 -8.051 1.00 0.00 H new ATOM 0 HG LEU A 3 -0.255 4.729 -10.435 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -0.054 2.308 -11.005 1.00 0.00 H new ATOM 0 HD12 LEU A 3 0.783 2.681 -9.480 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -0.809 1.886 -9.450 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -2.078 3.569 -11.672 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -2.854 3.149 -10.126 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -2.726 4.853 -10.623 1.00 0.00 H new ATOM 60 N THR A 4 -2.906 6.857 -6.928 1.00 0.00 N ATOM 61 CA THR A 4 -3.467 7.262 -5.608 1.00 0.00 C ATOM 62 C THR A 4 -3.682 6.020 -4.738 1.00 0.00 C ATOM 63 O THR A 4 -3.839 4.922 -5.234 1.00 0.00 O ATOM 64 CB THR A 4 -4.805 7.973 -5.821 1.00 0.00 C ATOM 65 OG1 THR A 4 -5.795 7.018 -6.179 1.00 0.00 O ATOM 66 CG2 THR A 4 -4.663 9.007 -6.940 1.00 0.00 C ATOM 0 H THR A 4 -3.521 7.010 -7.727 1.00 0.00 H new ATOM 0 HA THR A 4 -2.771 7.936 -5.110 1.00 0.00 H new ATOM 0 HB THR A 4 -5.100 8.476 -4.900 1.00 0.00 H new ATOM 0 HG1 THR A 4 -6.653 7.471 -6.314 1.00 0.00 H new ATOM 0 HG21 THR A 4 -5.617 9.513 -7.091 1.00 0.00 H new ATOM 0 HG22 THR A 4 -3.903 9.739 -6.665 1.00 0.00 H new ATOM 0 HG23 THR A 4 -4.368 8.507 -7.862 1.00 0.00 H new ATOM 74 N LEU A 5 -3.700 6.191 -3.443 1.00 0.00 N ATOM 75 CA LEU A 5 -3.913 5.028 -2.530 1.00 0.00 C ATOM 76 C LEU A 5 -5.083 4.189 -3.045 1.00 0.00 C ATOM 77 O LEU A 5 -4.958 3.007 -3.297 1.00 0.00 O ATOM 78 CB LEU A 5 -4.238 5.552 -1.127 1.00 0.00 C ATOM 79 CG LEU A 5 -4.106 4.422 -0.088 1.00 0.00 C ATOM 80 CD1 LEU A 5 -4.207 5.012 1.329 1.00 0.00 C ATOM 81 CD2 LEU A 5 -5.216 3.368 -0.290 1.00 0.00 C ATOM 0 H LEU A 5 -3.576 7.089 -2.976 1.00 0.00 H new ATOM 0 HA LEU A 5 -3.014 4.412 -2.495 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -3.564 6.370 -0.872 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -5.250 5.956 -1.108 1.00 0.00 H new ATOM 0 HG LEU A 5 -3.138 3.939 -0.217 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -4.114 4.212 2.064 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -3.408 5.738 1.479 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -5.172 5.505 1.450 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -5.107 2.578 0.453 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -6.192 3.841 -0.176 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -5.134 2.941 -1.289 1.00 0.00 H new ATOM 93 N GLN A 6 -6.221 4.802 -3.200 1.00 0.00 N ATOM 94 CA GLN A 6 -7.420 4.060 -3.694 1.00 0.00 C ATOM 95 C GLN A 6 -7.036 3.163 -4.877 1.00 0.00 C ATOM 96 O GLN A 6 -7.088 1.952 -4.790 1.00 0.00 O ATOM 97 CB GLN A 6 -8.487 5.061 -4.145 1.00 0.00 C ATOM 98 CG GLN A 6 -8.999 5.846 -2.934 1.00 0.00 C ATOM 99 CD GLN A 6 -10.266 6.612 -3.321 1.00 0.00 C ATOM 100 OE1 GLN A 6 -10.209 7.782 -3.640 1.00 0.00 O ATOM 101 NE2 GLN A 6 -11.417 5.996 -3.307 1.00 0.00 N ATOM 0 H GLN A 6 -6.377 5.791 -3.005 1.00 0.00 H new ATOM 0 HA GLN A 6 -7.811 3.440 -2.887 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -8.070 5.745 -4.884 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -9.312 4.536 -4.626 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -9.210 5.166 -2.109 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -8.233 6.540 -2.587 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -11.466 5.013 -3.039 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -12.267 6.498 -3.564 1.00 0.00 H new ATOM 110 N GLU A 7 -6.656 3.744 -5.982 1.00 0.00 N ATOM 111 CA GLU A 7 -6.278 2.920 -7.166 1.00 0.00 C ATOM 112 C GLU A 7 -5.137 1.969 -6.794 1.00 0.00 C ATOM 113 O GLU A 7 -5.203 0.779 -7.035 1.00 0.00 O ATOM 114 CB GLU A 7 -5.822 3.841 -8.302 1.00 0.00 C ATOM 115 CG GLU A 7 -7.040 4.527 -8.924 1.00 0.00 C ATOM 116 CD GLU A 7 -7.843 3.508 -9.736 1.00 0.00 C ATOM 117 OE1 GLU A 7 -7.233 2.774 -10.496 1.00 0.00 O ATOM 118 OE2 GLU A 7 -9.053 3.480 -9.585 1.00 0.00 O ATOM 0 H GLU A 7 -6.591 4.753 -6.117 1.00 0.00 H new ATOM 0 HA GLU A 7 -7.141 2.338 -7.489 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -5.126 4.588 -7.921 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -5.289 3.266 -9.059 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -7.665 4.959 -8.143 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -6.720 5.348 -9.566 1.00 0.00 H new ATOM 125 N TRP A 8 -4.091 2.492 -6.209 1.00 0.00 N ATOM 126 CA TRP A 8 -2.925 1.642 -5.813 1.00 0.00 C ATOM 127 C TRP A 8 -3.411 0.317 -5.216 1.00 0.00 C ATOM 128 O TRP A 8 -2.829 -0.726 -5.443 1.00 0.00 O ATOM 129 CB TRP A 8 -2.101 2.400 -4.772 1.00 0.00 C ATOM 130 CG TRP A 8 -0.926 1.581 -4.343 1.00 0.00 C ATOM 131 CD1 TRP A 8 0.247 1.489 -5.010 1.00 0.00 C ATOM 132 CD2 TRP A 8 -0.788 0.749 -3.156 1.00 0.00 C ATOM 133 NE1 TRP A 8 1.097 0.656 -4.303 1.00 0.00 N ATOM 134 CE2 TRP A 8 0.504 0.175 -3.157 1.00 0.00 C ATOM 135 CE3 TRP A 8 -1.648 0.438 -2.087 1.00 0.00 C ATOM 136 CZ2 TRP A 8 0.929 -0.671 -2.140 1.00 0.00 C ATOM 137 CZ3 TRP A 8 -1.223 -0.418 -1.058 1.00 0.00 C ATOM 138 CH2 TRP A 8 0.066 -0.971 -1.087 1.00 0.00 C ATOM 0 H TRP A 8 -3.993 3.482 -5.986 1.00 0.00 H new ATOM 0 HA TRP A 8 -2.317 1.425 -6.691 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -1.760 3.348 -5.188 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -2.723 2.637 -3.908 1.00 0.00 H new ATOM 0 HD1 TRP A 8 0.482 1.984 -5.941 1.00 0.00 H new ATOM 0 HE1 TRP A 8 2.047 0.426 -4.595 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -2.642 0.860 -2.057 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 1.922 -1.094 -2.165 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -1.891 -0.651 -0.242 1.00 0.00 H new ATOM 0 HH2 TRP A 8 0.390 -1.629 -0.294 1.00 0.00 H new ATOM 149 N ASN A 9 -4.471 0.347 -4.452 1.00 0.00 N ATOM 150 CA ASN A 9 -4.993 -0.912 -3.840 1.00 0.00 C ATOM 151 C ASN A 9 -6.019 -1.558 -4.777 1.00 0.00 C ATOM 152 O ASN A 9 -6.060 -2.762 -4.932 1.00 0.00 O ATOM 153 CB ASN A 9 -5.665 -0.585 -2.505 1.00 0.00 C ATOM 154 CG ASN A 9 -6.069 -1.884 -1.805 1.00 0.00 C ATOM 155 OD1 ASN A 9 -5.524 -2.933 -2.087 1.00 0.00 O ATOM 156 ND2 ASN A 9 -7.008 -1.858 -0.899 1.00 0.00 N ATOM 0 H ASN A 9 -4.999 1.190 -4.225 1.00 0.00 H new ATOM 0 HA ASN A 9 -4.166 -1.603 -3.678 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -4.984 -0.015 -1.873 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -6.543 0.039 -2.671 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -7.285 -2.719 -0.427 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -7.465 -0.977 -0.663 1.00 0.00 H new ATOM 163 N ALA A 10 -6.851 -0.767 -5.397 1.00 0.00 N ATOM 164 CA ALA A 10 -7.881 -1.333 -6.316 1.00 0.00 C ATOM 165 C ALA A 10 -7.207 -2.110 -7.452 1.00 0.00 C ATOM 166 O ALA A 10 -7.864 -2.636 -8.328 1.00 0.00 O ATOM 167 CB ALA A 10 -8.717 -0.193 -6.903 1.00 0.00 C ATOM 0 H ALA A 10 -6.863 0.249 -5.307 1.00 0.00 H new ATOM 0 HA ALA A 10 -8.524 -2.012 -5.756 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -9.471 -0.603 -7.575 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -9.208 0.351 -6.096 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -8.068 0.486 -7.456 1.00 0.00 H new ATOM 173 N ARG A 11 -5.904 -2.184 -7.452 1.00 0.00 N ATOM 174 CA ARG A 11 -5.201 -2.926 -8.542 1.00 0.00 C ATOM 175 C ARG A 11 -5.147 -4.418 -8.194 1.00 0.00 C ATOM 176 O ARG A 11 -5.067 -5.261 -9.064 1.00 0.00 O ATOM 177 CB ARG A 11 -3.773 -2.382 -8.695 1.00 0.00 C ATOM 178 CG ARG A 11 -3.799 -1.069 -9.485 1.00 0.00 C ATOM 179 CD ARG A 11 -2.367 -0.599 -9.748 1.00 0.00 C ATOM 180 NE ARG A 11 -1.533 -0.843 -8.537 1.00 0.00 N ATOM 181 CZ ARG A 11 -0.232 -0.797 -8.622 1.00 0.00 C ATOM 182 NH1 ARG A 11 0.338 -0.531 -9.766 1.00 0.00 N ATOM 183 NH2 ARG A 11 0.499 -1.015 -7.564 1.00 0.00 N ATOM 0 H ARG A 11 -5.296 -1.765 -6.748 1.00 0.00 H new ATOM 0 HA ARG A 11 -5.742 -2.792 -9.479 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -3.330 -2.217 -7.713 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.149 -3.113 -9.208 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -4.325 -1.211 -10.429 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -4.345 -0.308 -8.927 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -1.950 -1.131 -10.603 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -2.361 0.462 -9.999 1.00 0.00 H new ATOM 0 HE ARG A 11 -1.979 -1.046 -7.642 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -0.234 -0.359 -10.593 1.00 0.00 H new ATOM 0 HH12 ARG A 11 1.355 -0.495 -9.833 1.00 0.00 H new ATOM 0 HH21 ARG A 11 0.053 -1.222 -6.670 1.00 0.00 H new ATOM 0 HH22 ARG A 11 1.516 -0.979 -7.631 1.00 0.00 H new ATOM 197 N GLN A 12 -5.200 -4.752 -6.934 1.00 0.00 N ATOM 198 CA GLN A 12 -5.161 -6.190 -6.547 1.00 0.00 C ATOM 199 C GLN A 12 -6.507 -6.837 -6.879 1.00 0.00 C ATOM 200 O GLN A 12 -7.531 -6.182 -6.896 1.00 0.00 O ATOM 201 CB GLN A 12 -4.892 -6.309 -5.044 1.00 0.00 C ATOM 202 CG GLN A 12 -3.779 -5.338 -4.645 1.00 0.00 C ATOM 203 CD GLN A 12 -2.547 -5.579 -5.522 1.00 0.00 C ATOM 204 OE1 GLN A 12 -1.729 -6.425 -5.222 1.00 0.00 O ATOM 205 NE2 GLN A 12 -2.382 -4.866 -6.603 1.00 0.00 N ATOM 0 H GLN A 12 -5.268 -4.094 -6.158 1.00 0.00 H new ATOM 0 HA GLN A 12 -4.366 -6.696 -7.096 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -5.800 -6.088 -4.483 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -4.604 -7.330 -4.795 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -4.122 -4.310 -4.758 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -3.522 -5.475 -3.595 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -3.069 -4.155 -6.855 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -1.566 -5.020 -7.196 1.00 0.00 H new ATOM 214 N ARG A 13 -6.521 -8.116 -7.144 1.00 0.00 N ATOM 215 CA ARG A 13 -7.809 -8.795 -7.470 1.00 0.00 C ATOM 216 C ARG A 13 -8.520 -9.178 -6.172 1.00 0.00 C ATOM 217 O ARG A 13 -9.648 -9.633 -6.180 1.00 0.00 O ATOM 218 CB ARG A 13 -7.542 -10.061 -8.296 1.00 0.00 C ATOM 219 CG ARG A 13 -6.760 -9.711 -9.588 1.00 0.00 C ATOM 220 CD ARG A 13 -5.258 -9.950 -9.385 1.00 0.00 C ATOM 221 NE ARG A 13 -5.029 -11.382 -9.043 1.00 0.00 N ATOM 222 CZ ARG A 13 -3.827 -11.886 -9.107 1.00 0.00 C ATOM 223 NH1 ARG A 13 -2.821 -11.132 -9.457 1.00 0.00 N ATOM 224 NH2 ARG A 13 -3.631 -13.144 -8.820 1.00 0.00 N ATOM 0 H ARG A 13 -5.698 -8.719 -7.149 1.00 0.00 H new ATOM 0 HA ARG A 13 -8.435 -8.116 -8.049 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -6.973 -10.777 -7.702 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -8.486 -10.540 -8.554 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -7.123 -10.319 -10.416 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -6.936 -8.669 -9.856 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -4.711 -9.689 -10.291 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -4.880 -9.309 -8.588 1.00 0.00 H new ATOM 0 HE ARG A 13 -5.813 -11.969 -8.758 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -2.974 -10.149 -9.681 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -1.882 -11.526 -9.507 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -4.417 -13.733 -8.546 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -2.692 -13.538 -8.870 1.00 0.00 H new ATOM 238 N ARG A 14 -7.871 -8.997 -5.051 1.00 0.00 N ATOM 239 CA ARG A 14 -8.507 -9.349 -3.746 1.00 0.00 C ATOM 240 C ARG A 14 -8.007 -8.394 -2.657 1.00 0.00 C ATOM 241 O ARG A 14 -7.370 -8.805 -1.707 1.00 0.00 O ATOM 242 CB ARG A 14 -8.135 -10.787 -3.374 1.00 0.00 C ATOM 243 CG ARG A 14 -9.057 -11.280 -2.257 1.00 0.00 C ATOM 244 CD ARG A 14 -8.751 -12.748 -1.946 1.00 0.00 C ATOM 245 NE ARG A 14 -8.767 -13.537 -3.209 1.00 0.00 N ATOM 246 CZ ARG A 14 -8.263 -14.742 -3.233 1.00 0.00 C ATOM 247 NH1 ARG A 14 -7.758 -15.260 -2.147 1.00 0.00 N ATOM 248 NH2 ARG A 14 -8.269 -15.430 -4.343 1.00 0.00 N ATOM 0 H ARG A 14 -6.926 -8.620 -4.983 1.00 0.00 H new ATOM 0 HA ARG A 14 -9.590 -9.262 -3.833 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -8.225 -11.434 -4.246 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -7.096 -10.833 -3.049 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -8.918 -10.672 -1.363 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -10.099 -11.171 -2.558 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -7.777 -12.833 -1.464 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -9.488 -13.144 -1.248 1.00 0.00 H new ATOM 0 HE ARG A 14 -9.172 -13.136 -4.055 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -7.757 -14.724 -1.279 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -7.365 -16.201 -2.166 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -8.667 -15.026 -5.191 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -7.876 -16.371 -4.362 1.00 0.00 H new ATOM 262 N PRO A 15 -8.297 -7.126 -2.795 1.00 0.00 N ATOM 263 CA PRO A 15 -7.878 -6.089 -1.810 1.00 0.00 C ATOM 264 C PRO A 15 -8.814 -6.044 -0.595 1.00 0.00 C ATOM 265 O PRO A 15 -9.551 -6.972 -0.336 1.00 0.00 O ATOM 266 CB PRO A 15 -7.974 -4.791 -2.616 1.00 0.00 C ATOM 267 CG PRO A 15 -9.094 -5.034 -3.581 1.00 0.00 C ATOM 268 CD PRO A 15 -9.061 -6.535 -3.910 1.00 0.00 C ATOM 0 HA PRO A 15 -6.886 -6.278 -1.399 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -8.183 -3.937 -1.971 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -7.041 -4.576 -3.136 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -10.052 -4.753 -3.144 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -8.967 -4.435 -4.483 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -10.066 -6.953 -3.971 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -8.578 -6.723 -4.869 1.00 0.00 H new ATOM 276 N ARG A 16 -8.790 -4.968 0.145 1.00 0.00 N ATOM 277 CA ARG A 16 -9.679 -4.858 1.337 1.00 0.00 C ATOM 278 C ARG A 16 -10.012 -3.385 1.589 1.00 0.00 C ATOM 279 O ARG A 16 -9.888 -2.553 0.712 1.00 0.00 O ATOM 280 CB ARG A 16 -8.970 -5.446 2.561 1.00 0.00 C ATOM 281 CG ARG A 16 -8.758 -6.956 2.358 1.00 0.00 C ATOM 282 CD ARG A 16 -8.379 -7.636 3.693 1.00 0.00 C ATOM 283 NE ARG A 16 -7.220 -8.564 3.489 1.00 0.00 N ATOM 284 CZ ARG A 16 -7.193 -9.409 2.491 1.00 0.00 C ATOM 285 NH1 ARG A 16 -8.222 -9.532 1.700 1.00 0.00 N ATOM 286 NH2 ARG A 16 -6.138 -10.156 2.302 1.00 0.00 N ATOM 0 H ARG A 16 -8.192 -4.159 -0.025 1.00 0.00 H new ATOM 0 HA ARG A 16 -10.601 -5.411 1.157 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -8.011 -4.951 2.711 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -9.564 -5.269 3.458 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -9.667 -7.406 1.960 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -7.971 -7.123 1.622 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -8.123 -6.880 4.435 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -9.233 -8.189 4.083 1.00 0.00 H new ATOM 0 HE ARG A 16 -6.437 -8.536 4.142 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -9.056 -8.967 1.857 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -8.193 -10.193 0.924 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -5.339 -10.079 2.932 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -6.113 -10.816 1.525 1.00 0.00 H new ATOM 300 N SER A 17 -10.442 -3.058 2.776 1.00 0.00 N ATOM 301 CA SER A 17 -10.795 -1.642 3.081 1.00 0.00 C ATOM 302 C SER A 17 -9.532 -0.779 3.115 1.00 0.00 C ATOM 303 O SER A 17 -8.424 -1.273 3.209 1.00 0.00 O ATOM 304 CB SER A 17 -11.490 -1.577 4.442 1.00 0.00 C ATOM 305 OG SER A 17 -10.513 -1.659 5.471 1.00 0.00 O ATOM 0 H SER A 17 -10.565 -3.711 3.550 1.00 0.00 H new ATOM 0 HA SER A 17 -11.462 -1.266 2.305 1.00 0.00 H new ATOM 0 HB2 SER A 17 -12.053 -0.648 4.532 1.00 0.00 H new ATOM 0 HB3 SER A 17 -12.205 -2.394 4.538 1.00 0.00 H new ATOM 0 HG SER A 17 -10.954 -1.616 6.345 1.00 0.00 H new ATOM 311 N LEU A 18 -9.692 0.512 3.045 1.00 0.00 N ATOM 312 CA LEU A 18 -8.508 1.410 3.078 1.00 0.00 C ATOM 313 C LEU A 18 -7.995 1.505 4.514 1.00 0.00 C ATOM 314 O LEU A 18 -6.808 1.449 4.762 1.00 0.00 O ATOM 315 CB LEU A 18 -8.908 2.797 2.573 1.00 0.00 C ATOM 316 CG LEU A 18 -9.718 2.665 1.278 1.00 0.00 C ATOM 317 CD1 LEU A 18 -9.909 4.049 0.657 1.00 0.00 C ATOM 318 CD2 LEU A 18 -8.976 1.758 0.288 1.00 0.00 C ATOM 0 H LEU A 18 -10.593 0.984 2.966 1.00 0.00 H new ATOM 0 HA LEU A 18 -7.721 1.012 2.438 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -9.498 3.314 3.330 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -8.018 3.400 2.396 1.00 0.00 H new ATOM 0 HG LEU A 18 -10.690 2.227 1.505 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -10.485 3.958 -0.264 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -10.443 4.691 1.357 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -8.935 4.486 0.435 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -9.557 1.669 -0.630 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -8.001 2.189 0.060 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -8.841 0.771 0.730 1.00 0.00 H new ATOM 330 N GLU A 19 -8.874 1.635 5.467 1.00 0.00 N ATOM 331 CA GLU A 19 -8.411 1.712 6.878 1.00 0.00 C ATOM 332 C GLU A 19 -7.601 0.458 7.184 1.00 0.00 C ATOM 333 O GLU A 19 -6.700 0.468 7.998 1.00 0.00 O ATOM 334 CB GLU A 19 -9.615 1.801 7.817 1.00 0.00 C ATOM 335 CG GLU A 19 -10.216 3.206 7.743 1.00 0.00 C ATOM 336 CD GLU A 19 -11.352 3.329 8.758 1.00 0.00 C ATOM 337 OE1 GLU A 19 -12.431 2.833 8.475 1.00 0.00 O ATOM 338 OE2 GLU A 19 -11.127 3.917 9.803 1.00 0.00 O ATOM 0 H GLU A 19 -9.883 1.691 5.332 1.00 0.00 H new ATOM 0 HA GLU A 19 -7.795 2.599 7.024 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -10.363 1.059 7.538 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -9.310 1.578 8.839 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -9.449 3.952 7.948 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -10.590 3.401 6.738 1.00 0.00 H new ATOM 345 N THR A 20 -7.897 -0.620 6.516 1.00 0.00 N ATOM 346 CA THR A 20 -7.120 -1.861 6.750 1.00 0.00 C ATOM 347 C THR A 20 -5.703 -1.613 6.234 1.00 0.00 C ATOM 348 O THR A 20 -4.730 -2.015 6.839 1.00 0.00 O ATOM 349 CB THR A 20 -7.774 -3.029 5.997 1.00 0.00 C ATOM 350 OG1 THR A 20 -8.924 -3.458 6.711 1.00 0.00 O ATOM 351 CG2 THR A 20 -6.791 -4.198 5.868 1.00 0.00 C ATOM 0 H THR A 20 -8.640 -0.693 5.822 1.00 0.00 H new ATOM 0 HA THR A 20 -7.096 -2.118 7.809 1.00 0.00 H new ATOM 0 HB THR A 20 -8.057 -2.695 4.999 1.00 0.00 H new ATOM 0 HG1 THR A 20 -9.720 -3.019 6.344 1.00 0.00 H new ATOM 0 HG21 THR A 20 -7.269 -5.018 5.332 1.00 0.00 H new ATOM 0 HG22 THR A 20 -5.908 -3.872 5.319 1.00 0.00 H new ATOM 0 HG23 THR A 20 -6.496 -4.537 6.861 1.00 0.00 H new ATOM 359 N VAL A 21 -5.584 -0.930 5.127 1.00 0.00 N ATOM 360 CA VAL A 21 -4.230 -0.633 4.590 1.00 0.00 C ATOM 361 C VAL A 21 -3.500 0.269 5.591 1.00 0.00 C ATOM 362 O VAL A 21 -2.315 0.125 5.813 1.00 0.00 O ATOM 363 CB VAL A 21 -4.349 0.069 3.223 1.00 0.00 C ATOM 364 CG1 VAL A 21 -3.025 0.761 2.864 1.00 0.00 C ATOM 365 CG2 VAL A 21 -4.686 -0.972 2.146 1.00 0.00 C ATOM 0 H VAL A 21 -6.362 -0.568 4.576 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.670 -1.557 4.450 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.139 0.819 3.276 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -3.122 1.253 1.896 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -2.784 1.503 3.626 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.228 0.019 2.815 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -4.771 -0.479 1.178 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.895 -1.721 2.104 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -5.631 -1.456 2.391 1.00 0.00 H new ATOM 375 N ARG A 22 -4.196 1.190 6.209 1.00 0.00 N ATOM 376 CA ARG A 22 -3.517 2.072 7.197 1.00 0.00 C ATOM 377 C ARG A 22 -2.805 1.193 8.223 1.00 0.00 C ATOM 378 O ARG A 22 -1.740 1.520 8.708 1.00 0.00 O ATOM 379 CB ARG A 22 -4.549 2.957 7.904 1.00 0.00 C ATOM 380 CG ARG A 22 -5.153 3.943 6.902 1.00 0.00 C ATOM 381 CD ARG A 22 -6.039 4.943 7.647 1.00 0.00 C ATOM 382 NE ARG A 22 -6.585 5.939 6.681 1.00 0.00 N ATOM 383 CZ ARG A 22 -7.584 6.704 7.027 1.00 0.00 C ATOM 384 NH1 ARG A 22 -8.106 6.595 8.219 1.00 0.00 N ATOM 385 NH2 ARG A 22 -8.062 7.578 6.183 1.00 0.00 N ATOM 0 H ARG A 22 -5.191 1.366 6.073 1.00 0.00 H new ATOM 0 HA ARG A 22 -2.797 2.713 6.688 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -5.334 2.340 8.340 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -4.077 3.499 8.724 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -4.361 4.469 6.369 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -5.739 3.407 6.155 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -6.855 4.421 8.147 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -5.463 5.449 8.421 1.00 0.00 H new ATOM 0 HE ARG A 22 -6.178 6.022 5.750 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -7.733 5.912 8.879 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -8.887 7.193 8.490 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -7.655 7.663 5.252 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -8.843 8.175 6.455 1.00 0.00 H new ATOM 399 N ARG A 23 -3.381 0.065 8.545 1.00 0.00 N ATOM 400 CA ARG A 23 -2.737 -0.850 9.520 1.00 0.00 C ATOM 401 C ARG A 23 -1.460 -1.399 8.897 1.00 0.00 C ATOM 402 O ARG A 23 -0.440 -1.529 9.545 1.00 0.00 O ATOM 403 CB ARG A 23 -3.683 -2.010 9.839 1.00 0.00 C ATOM 404 CG ARG A 23 -5.041 -1.461 10.289 1.00 0.00 C ATOM 405 CD ARG A 23 -4.872 -0.619 11.561 1.00 0.00 C ATOM 406 NE ARG A 23 -4.502 0.775 11.189 1.00 0.00 N ATOM 407 CZ ARG A 23 -4.593 1.730 12.073 1.00 0.00 C ATOM 408 NH1 ARG A 23 -5.008 1.462 13.281 1.00 0.00 N ATOM 409 NH2 ARG A 23 -4.270 2.952 11.750 1.00 0.00 N ATOM 0 H ARG A 23 -4.273 -0.259 8.171 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.508 -0.312 10.440 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -3.809 -2.642 8.960 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.255 -2.636 10.622 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -5.478 -0.853 9.496 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -5.731 -2.284 10.477 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -5.798 -0.620 12.136 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -4.101 -1.053 12.198 1.00 0.00 H new ATOM 0 HE ARG A 23 -4.178 0.983 10.244 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -5.261 0.507 13.533 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -5.079 2.208 13.973 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -3.946 3.161 10.806 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -4.341 3.698 12.442 1.00 0.00 H new ATOM 423 N TRP A 24 -1.512 -1.726 7.637 1.00 0.00 N ATOM 424 CA TRP A 24 -0.306 -2.271 6.963 1.00 0.00 C ATOM 425 C TRP A 24 0.853 -1.289 7.130 1.00 0.00 C ATOM 426 O TRP A 24 1.932 -1.650 7.558 1.00 0.00 O ATOM 427 CB TRP A 24 -0.586 -2.467 5.470 1.00 0.00 C ATOM 428 CG TRP A 24 -1.753 -3.386 5.261 1.00 0.00 C ATOM 429 CD1 TRP A 24 -2.441 -4.036 6.235 1.00 0.00 C ATOM 430 CD2 TRP A 24 -2.375 -3.767 4.002 1.00 0.00 C ATOM 431 NE1 TRP A 24 -3.445 -4.785 5.645 1.00 0.00 N ATOM 432 CE2 TRP A 24 -3.445 -4.651 4.272 1.00 0.00 C ATOM 433 CE3 TRP A 24 -2.114 -3.429 2.663 1.00 0.00 C ATOM 434 CZ2 TRP A 24 -4.230 -5.183 3.247 1.00 0.00 C ATOM 435 CZ3 TRP A 24 -2.901 -3.962 1.628 1.00 0.00 C ATOM 436 CH2 TRP A 24 -3.957 -4.837 1.921 1.00 0.00 C ATOM 0 H TRP A 24 -2.339 -1.639 7.046 1.00 0.00 H new ATOM 0 HA TRP A 24 -0.049 -3.231 7.411 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -0.789 -1.503 5.004 1.00 0.00 H new ATOM 0 HB3 TRP A 24 0.297 -2.877 4.981 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -2.239 -3.978 7.294 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -4.105 -5.366 6.163 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -1.303 -2.755 2.428 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -5.042 -5.857 3.477 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -2.692 -3.697 0.602 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -4.559 -5.243 1.122 1.00 0.00 H new ATOM 447 N VAL A 25 0.639 -0.049 6.789 1.00 0.00 N ATOM 448 CA VAL A 25 1.727 0.963 6.917 1.00 0.00 C ATOM 449 C VAL A 25 2.186 1.048 8.375 1.00 0.00 C ATOM 450 O VAL A 25 3.358 1.209 8.654 1.00 0.00 O ATOM 451 CB VAL A 25 1.208 2.329 6.469 1.00 0.00 C ATOM 452 CG1 VAL A 25 2.325 3.366 6.592 1.00 0.00 C ATOM 453 CG2 VAL A 25 0.749 2.247 5.011 1.00 0.00 C ATOM 0 H VAL A 25 -0.244 0.309 6.426 1.00 0.00 H new ATOM 0 HA VAL A 25 2.568 0.667 6.290 1.00 0.00 H new ATOM 0 HB VAL A 25 0.369 2.622 7.100 1.00 0.00 H new ATOM 0 HG11 VAL A 25 1.954 4.340 6.272 1.00 0.00 H new ATOM 0 HG12 VAL A 25 2.654 3.426 7.630 1.00 0.00 H new ATOM 0 HG13 VAL A 25 3.165 3.073 5.962 1.00 0.00 H new ATOM 0 HG21 VAL A 25 0.379 3.221 4.691 1.00 0.00 H new ATOM 0 HG22 VAL A 25 1.589 1.953 4.381 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -0.048 1.509 4.921 1.00 0.00 H new ATOM 463 N ARG A 26 1.280 0.939 9.309 1.00 0.00 N ATOM 464 CA ARG A 26 1.684 1.012 10.743 1.00 0.00 C ATOM 465 C ARG A 26 2.835 0.037 10.987 1.00 0.00 C ATOM 466 O ARG A 26 3.888 0.406 11.467 1.00 0.00 O ATOM 467 CB ARG A 26 0.493 0.640 11.633 1.00 0.00 C ATOM 468 CG ARG A 26 0.852 0.874 13.109 1.00 0.00 C ATOM 469 CD ARG A 26 1.091 2.376 13.381 1.00 0.00 C ATOM 470 NE ARG A 26 0.662 2.723 14.780 1.00 0.00 N ATOM 471 CZ ARG A 26 -0.566 2.540 15.189 1.00 0.00 C ATOM 472 NH1 ARG A 26 -1.491 2.154 14.353 1.00 0.00 N ATOM 473 NH2 ARG A 26 -0.877 2.780 16.435 1.00 0.00 N ATOM 0 H ARG A 26 0.283 0.803 9.143 1.00 0.00 H new ATOM 0 HA ARG A 26 2.005 2.025 10.984 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -0.376 1.239 11.362 1.00 0.00 H new ATOM 0 HB3 ARG A 26 0.222 -0.404 11.476 1.00 0.00 H new ATOM 0 HG2 ARG A 26 0.048 0.507 13.747 1.00 0.00 H new ATOM 0 HG3 ARG A 26 1.746 0.306 13.365 1.00 0.00 H new ATOM 0 HD2 ARG A 26 2.146 2.614 13.246 1.00 0.00 H new ATOM 0 HD3 ARG A 26 0.534 2.977 12.662 1.00 0.00 H new ATOM 0 HE ARG A 26 1.348 3.112 15.427 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -1.258 1.993 13.373 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -2.447 2.013 14.680 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -0.163 3.109 17.085 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -1.834 2.638 16.758 1.00 0.00 H new ATOM 487 N GLU A 27 2.643 -1.207 10.649 1.00 0.00 N ATOM 488 CA GLU A 27 3.725 -2.211 10.847 1.00 0.00 C ATOM 489 C GLU A 27 4.743 -2.082 9.713 1.00 0.00 C ATOM 490 O GLU A 27 5.683 -2.845 9.617 1.00 0.00 O ATOM 491 CB GLU A 27 3.123 -3.618 10.841 1.00 0.00 C ATOM 492 CG GLU A 27 2.044 -3.716 11.922 1.00 0.00 C ATOM 493 CD GLU A 27 2.702 -3.703 13.304 1.00 0.00 C ATOM 494 OE1 GLU A 27 3.461 -4.616 13.585 1.00 0.00 O ATOM 495 OE2 GLU A 27 2.433 -2.782 14.056 1.00 0.00 O ATOM 0 H GLU A 27 1.782 -1.573 10.243 1.00 0.00 H new ATOM 0 HA GLU A 27 4.219 -2.036 11.803 1.00 0.00 H new ATOM 0 HB2 GLU A 27 2.694 -3.837 9.863 1.00 0.00 H new ATOM 0 HB3 GLU A 27 3.902 -4.359 11.021 1.00 0.00 H new ATOM 0 HG2 GLU A 27 1.347 -2.883 11.832 1.00 0.00 H new ATOM 0 HG3 GLU A 27 1.466 -4.631 11.792 1.00 0.00 H new ATOM 502 N SER A 28 4.558 -1.117 8.854 1.00 0.00 N ATOM 503 CA SER A 28 5.508 -0.923 7.723 1.00 0.00 C ATOM 504 C SER A 28 5.562 -2.190 6.866 1.00 0.00 C ATOM 505 O SER A 28 6.620 -2.726 6.600 1.00 0.00 O ATOM 506 CB SER A 28 6.900 -0.617 8.274 1.00 0.00 C ATOM 507 OG SER A 28 7.688 -0.019 7.254 1.00 0.00 O ATOM 0 H SER A 28 3.786 -0.452 8.888 1.00 0.00 H new ATOM 0 HA SER A 28 5.169 -0.090 7.107 1.00 0.00 H new ATOM 0 HB2 SER A 28 6.825 0.052 9.131 1.00 0.00 H new ATOM 0 HB3 SER A 28 7.374 -1.533 8.625 1.00 0.00 H new ATOM 0 HG SER A 28 7.732 -0.619 6.480 1.00 0.00 H new ATOM 513 N ARG A 29 4.432 -2.668 6.424 1.00 0.00 N ATOM 514 CA ARG A 29 4.417 -3.893 5.573 1.00 0.00 C ATOM 515 C ARG A 29 4.579 -3.475 4.112 1.00 0.00 C ATOM 516 O ARG A 29 5.135 -4.194 3.310 1.00 0.00 O ATOM 517 CB ARG A 29 3.076 -4.625 5.753 1.00 0.00 C ATOM 518 CG ARG A 29 3.136 -5.552 6.976 1.00 0.00 C ATOM 519 CD ARG A 29 1.819 -6.343 7.107 1.00 0.00 C ATOM 520 NE ARG A 29 1.423 -6.426 8.548 1.00 0.00 N ATOM 521 CZ ARG A 29 2.284 -6.774 9.467 1.00 0.00 C ATOM 522 NH1 ARG A 29 3.472 -7.198 9.135 1.00 0.00 N ATOM 523 NH2 ARG A 29 1.938 -6.739 10.724 1.00 0.00 N ATOM 0 H ARG A 29 3.516 -2.263 6.615 1.00 0.00 H new ATOM 0 HA ARG A 29 5.230 -4.559 5.862 1.00 0.00 H new ATOM 0 HB2 ARG A 29 2.272 -3.900 5.877 1.00 0.00 H new ATOM 0 HB3 ARG A 29 2.848 -5.205 4.859 1.00 0.00 H new ATOM 0 HG2 ARG A 29 3.975 -6.241 6.879 1.00 0.00 H new ATOM 0 HG3 ARG A 29 3.308 -4.965 7.878 1.00 0.00 H new ATOM 0 HD2 ARG A 29 1.032 -5.856 6.531 1.00 0.00 H new ATOM 0 HD3 ARG A 29 1.942 -7.345 6.695 1.00 0.00 H new ATOM 0 HE ARG A 29 0.464 -6.207 8.817 1.00 0.00 H new ATOM 0 HH11 ARG A 29 3.735 -7.260 8.151 1.00 0.00 H new ATOM 0 HH12 ARG A 29 4.138 -7.468 9.859 1.00 0.00 H new ATOM 0 HH21 ARG A 29 0.998 -6.441 10.986 1.00 0.00 H new ATOM 0 HH22 ARG A 29 2.607 -7.010 11.445 1.00 0.00 H new ATOM 537 N ILE A 30 4.096 -2.316 3.762 1.00 0.00 N ATOM 538 CA ILE A 30 4.221 -1.857 2.350 1.00 0.00 C ATOM 539 C ILE A 30 5.622 -1.310 2.110 1.00 0.00 C ATOM 540 O ILE A 30 6.319 -0.933 3.031 1.00 0.00 O ATOM 541 CB ILE A 30 3.198 -0.756 2.075 1.00 0.00 C ATOM 542 CG1 ILE A 30 1.791 -1.326 2.296 1.00 0.00 C ATOM 543 CG2 ILE A 30 3.361 -0.273 0.627 1.00 0.00 C ATOM 544 CD1 ILE A 30 0.738 -0.239 2.081 1.00 0.00 C ATOM 0 H ILE A 30 3.621 -1.668 4.390 1.00 0.00 H new ATOM 0 HA ILE A 30 4.039 -2.700 1.683 1.00 0.00 H new ATOM 0 HB ILE A 30 3.352 0.088 2.747 1.00 0.00 H new ATOM 0 HG12 ILE A 30 1.615 -2.154 1.609 1.00 0.00 H new ATOM 0 HG13 ILE A 30 1.708 -1.727 3.306 1.00 0.00 H new ATOM 0 HG21 ILE A 30 2.635 0.513 0.422 1.00 0.00 H new ATOM 0 HG22 ILE A 30 4.369 0.118 0.485 1.00 0.00 H new ATOM 0 HG23 ILE A 30 3.196 -1.107 -0.055 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -0.255 -0.658 2.241 1.00 0.00 H new ATOM 0 HD12 ILE A 30 0.906 0.575 2.786 1.00 0.00 H new ATOM 0 HD13 ILE A 30 0.811 0.142 1.062 1.00 0.00 H new ATOM 556 N PHE A 31 6.042 -1.254 0.877 1.00 0.00 N ATOM 557 CA PHE A 31 7.401 -0.719 0.594 1.00 0.00 C ATOM 558 C PHE A 31 7.570 -0.496 -0.922 1.00 0.00 C ATOM 559 O PHE A 31 7.185 -1.344 -1.704 1.00 0.00 O ATOM 560 CB PHE A 31 8.448 -1.725 1.076 1.00 0.00 C ATOM 561 CG PHE A 31 9.831 -1.158 0.859 1.00 0.00 C ATOM 562 CD1 PHE A 31 10.468 -1.322 -0.376 1.00 0.00 C ATOM 563 CD2 PHE A 31 10.476 -0.470 1.895 1.00 0.00 C ATOM 564 CE1 PHE A 31 11.751 -0.798 -0.576 1.00 0.00 C ATOM 565 CE2 PHE A 31 11.758 0.054 1.695 1.00 0.00 C ATOM 566 CZ PHE A 31 12.396 -0.110 0.459 1.00 0.00 C ATOM 0 H PHE A 31 5.508 -1.553 0.061 1.00 0.00 H new ATOM 0 HA PHE A 31 7.531 0.230 1.114 1.00 0.00 H new ATOM 0 HB2 PHE A 31 8.296 -1.946 2.133 1.00 0.00 H new ATOM 0 HB3 PHE A 31 8.340 -2.665 0.535 1.00 0.00 H new ATOM 0 HD1 PHE A 31 9.970 -1.852 -1.174 1.00 0.00 H new ATOM 0 HD2 PHE A 31 9.984 -0.344 2.848 1.00 0.00 H new ATOM 0 HE1 PHE A 31 12.243 -0.925 -1.529 1.00 0.00 H new ATOM 0 HE2 PHE A 31 12.255 0.585 2.493 1.00 0.00 H new ATOM 0 HZ PHE A 31 13.385 0.294 0.304 1.00 0.00 H new ATOM 576 N PRO A 32 8.152 0.610 -1.362 1.00 0.00 N ATOM 577 CA PRO A 32 8.668 1.727 -0.495 1.00 0.00 C ATOM 578 C PRO A 32 7.508 2.571 0.092 1.00 0.00 C ATOM 579 O PRO A 32 6.557 2.859 -0.606 1.00 0.00 O ATOM 580 CB PRO A 32 9.526 2.585 -1.463 1.00 0.00 C ATOM 581 CG PRO A 32 9.631 1.789 -2.731 1.00 0.00 C ATOM 582 CD PRO A 32 8.392 0.906 -2.776 1.00 0.00 C ATOM 0 HA PRO A 32 9.230 1.356 0.362 1.00 0.00 H new ATOM 0 HB2 PRO A 32 9.059 3.553 -1.646 1.00 0.00 H new ATOM 0 HB3 PRO A 32 10.512 2.782 -1.042 1.00 0.00 H new ATOM 0 HG2 PRO A 32 9.675 2.445 -3.601 1.00 0.00 H new ATOM 0 HG3 PRO A 32 10.540 1.187 -2.740 1.00 0.00 H new ATOM 0 HD2 PRO A 32 7.545 1.420 -3.231 1.00 0.00 H new ATOM 0 HD3 PRO A 32 8.563 -0.001 -3.356 1.00 0.00 H new ATOM 590 N PRO A 33 7.571 2.976 1.346 1.00 0.00 N ATOM 591 CA PRO A 33 6.485 3.801 1.959 1.00 0.00 C ATOM 592 C PRO A 33 6.022 4.940 1.028 1.00 0.00 C ATOM 593 O PRO A 33 6.757 5.366 0.159 1.00 0.00 O ATOM 594 CB PRO A 33 7.140 4.375 3.222 1.00 0.00 C ATOM 595 CG PRO A 33 8.169 3.365 3.617 1.00 0.00 C ATOM 596 CD PRO A 33 8.654 2.706 2.317 1.00 0.00 C ATOM 0 HA PRO A 33 5.590 3.212 2.159 1.00 0.00 H new ATOM 0 HB2 PRO A 33 7.595 5.346 3.024 1.00 0.00 H new ATOM 0 HB3 PRO A 33 6.407 4.522 4.015 1.00 0.00 H new ATOM 0 HG2 PRO A 33 8.997 3.840 4.144 1.00 0.00 H new ATOM 0 HG3 PRO A 33 7.745 2.623 4.293 1.00 0.00 H new ATOM 0 HD2 PRO A 33 9.601 3.131 1.985 1.00 0.00 H new ATOM 0 HD3 PRO A 33 8.813 1.636 2.449 1.00 0.00 H new ATOM 604 N PRO A 34 4.821 5.441 1.215 1.00 0.00 N ATOM 605 CA PRO A 34 4.279 6.558 0.382 1.00 0.00 C ATOM 606 C PRO A 34 4.874 7.911 0.796 1.00 0.00 C ATOM 607 O PRO A 34 5.658 7.995 1.720 1.00 0.00 O ATOM 608 CB PRO A 34 2.775 6.518 0.676 1.00 0.00 C ATOM 609 CG PRO A 34 2.684 5.995 2.074 1.00 0.00 C ATOM 610 CD PRO A 34 3.843 5.003 2.231 1.00 0.00 C ATOM 0 HA PRO A 34 4.519 6.446 -0.675 1.00 0.00 H new ATOM 0 HB2 PRO A 34 2.327 7.508 0.592 1.00 0.00 H new ATOM 0 HB3 PRO A 34 2.250 5.870 -0.026 1.00 0.00 H new ATOM 0 HG2 PRO A 34 2.763 6.805 2.799 1.00 0.00 H new ATOM 0 HG3 PRO A 34 1.725 5.505 2.246 1.00 0.00 H new ATOM 0 HD2 PRO A 34 4.266 5.038 3.235 1.00 0.00 H new ATOM 0 HD3 PRO A 34 3.518 3.977 2.057 1.00 0.00 H new ATOM 618 N VAL A 35 4.498 8.971 0.129 1.00 0.00 N ATOM 619 CA VAL A 35 5.033 10.319 0.494 1.00 0.00 C ATOM 620 C VAL A 35 4.052 10.997 1.457 1.00 0.00 C ATOM 621 O VAL A 35 2.882 11.141 1.168 1.00 0.00 O ATOM 622 CB VAL A 35 5.211 11.172 -0.778 1.00 0.00 C ATOM 623 CG1 VAL A 35 3.982 11.040 -1.680 1.00 0.00 C ATOM 624 CG2 VAL A 35 5.405 12.646 -0.399 1.00 0.00 C ATOM 0 H VAL A 35 3.843 8.963 -0.653 1.00 0.00 H new ATOM 0 HA VAL A 35 6.004 10.215 0.979 1.00 0.00 H new ATOM 0 HB VAL A 35 6.091 10.815 -1.314 1.00 0.00 H new ATOM 0 HG11 VAL A 35 4.120 11.647 -2.575 1.00 0.00 H new ATOM 0 HG12 VAL A 35 3.851 9.996 -1.966 1.00 0.00 H new ATOM 0 HG13 VAL A 35 3.098 11.382 -1.142 1.00 0.00 H new ATOM 0 HG21 VAL A 35 5.530 13.241 -1.304 1.00 0.00 H new ATOM 0 HG22 VAL A 35 4.532 12.999 0.149 1.00 0.00 H new ATOM 0 HG23 VAL A 35 6.292 12.747 0.227 1.00 0.00 H new ATOM 634 N LYS A 36 4.524 11.412 2.603 1.00 0.00 N ATOM 635 CA LYS A 36 3.631 12.077 3.583 1.00 0.00 C ATOM 636 C LYS A 36 3.358 13.507 3.112 1.00 0.00 C ATOM 637 O LYS A 36 3.925 14.460 3.607 1.00 0.00 O ATOM 638 CB LYS A 36 4.312 12.094 4.962 1.00 0.00 C ATOM 639 CG LYS A 36 5.106 10.781 5.198 1.00 0.00 C ATOM 640 CD LYS A 36 6.603 11.011 4.950 1.00 0.00 C ATOM 641 CE LYS A 36 7.356 9.686 5.095 1.00 0.00 C ATOM 642 NZ LYS A 36 6.715 8.651 4.236 1.00 0.00 N ATOM 0 H LYS A 36 5.495 11.316 2.899 1.00 0.00 H new ATOM 0 HA LYS A 36 2.688 11.536 3.661 1.00 0.00 H new ATOM 0 HB2 LYS A 36 4.985 12.949 5.030 1.00 0.00 H new ATOM 0 HB3 LYS A 36 3.561 12.216 5.743 1.00 0.00 H new ATOM 0 HG2 LYS A 36 4.949 10.432 6.219 1.00 0.00 H new ATOM 0 HG3 LYS A 36 4.736 10.000 4.533 1.00 0.00 H new ATOM 0 HD2 LYS A 36 6.758 11.422 3.952 1.00 0.00 H new ATOM 0 HD3 LYS A 36 6.992 11.742 5.659 1.00 0.00 H new ATOM 0 HE2 LYS A 36 8.400 9.816 4.808 1.00 0.00 H new ATOM 0 HE3 LYS A 36 7.349 9.364 6.136 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 7.364 7.847 4.119 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 5.835 8.324 4.684 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 6.498 9.059 3.304 1.00 0.00 H new ATOM 656 N ASP A 37 2.500 13.657 2.145 1.00 0.00 N ATOM 657 CA ASP A 37 2.191 15.016 1.620 1.00 0.00 C ATOM 658 C ASP A 37 1.519 15.860 2.713 1.00 0.00 C ATOM 659 O ASP A 37 0.360 16.216 2.619 1.00 0.00 O ATOM 660 CB ASP A 37 1.267 14.891 0.395 1.00 0.00 C ATOM 661 CG ASP A 37 1.586 13.597 -0.353 1.00 0.00 C ATOM 662 OD1 ASP A 37 1.276 12.542 0.174 1.00 0.00 O ATOM 663 OD2 ASP A 37 2.135 13.683 -1.439 1.00 0.00 O ATOM 0 H ASP A 37 1.996 12.894 1.693 1.00 0.00 H new ATOM 0 HA ASP A 37 3.115 15.510 1.321 1.00 0.00 H new ATOM 0 HB2 ASP A 37 0.224 14.893 0.711 1.00 0.00 H new ATOM 0 HB3 ASP A 37 1.402 15.748 -0.265 1.00 0.00 H new ATOM 668 N GLY A 38 2.245 16.188 3.747 1.00 0.00 N ATOM 669 CA GLY A 38 1.663 17.016 4.842 1.00 0.00 C ATOM 670 C GLY A 38 0.693 16.176 5.674 1.00 0.00 C ATOM 671 O GLY A 38 0.816 16.083 6.879 1.00 0.00 O ATOM 0 H GLY A 38 3.219 15.917 3.881 1.00 0.00 H new ATOM 0 HA2 GLY A 38 2.459 17.404 5.478 1.00 0.00 H new ATOM 0 HA3 GLY A 38 1.143 17.877 4.421 1.00 0.00 H new ATOM 675 N ARG A 39 -0.279 15.568 5.044 1.00 0.00 N ATOM 676 CA ARG A 39 -1.266 14.741 5.806 1.00 0.00 C ATOM 677 C ARG A 39 -1.715 13.545 4.961 1.00 0.00 C ATOM 678 O ARG A 39 -2.087 12.513 5.483 1.00 0.00 O ATOM 679 CB ARG A 39 -2.486 15.600 6.155 1.00 0.00 C ATOM 680 CG ARG A 39 -2.030 16.982 6.626 1.00 0.00 C ATOM 681 CD ARG A 39 -3.244 17.788 7.094 1.00 0.00 C ATOM 682 NE ARG A 39 -3.923 17.059 8.201 1.00 0.00 N ATOM 683 CZ ARG A 39 -4.796 17.676 8.952 1.00 0.00 C ATOM 684 NH1 ARG A 39 -5.074 18.932 8.734 1.00 0.00 N ATOM 685 NH2 ARG A 39 -5.390 17.035 9.921 1.00 0.00 N ATOM 0 H ARG A 39 -0.433 15.607 4.036 1.00 0.00 H new ATOM 0 HA ARG A 39 -0.795 14.377 6.719 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -3.134 15.698 5.284 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -3.072 15.115 6.935 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -1.311 16.882 7.439 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -1.523 17.505 5.815 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -2.931 18.776 7.432 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -3.936 17.940 6.265 1.00 0.00 H new ATOM 0 HE ARG A 39 -3.706 16.077 8.373 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -4.610 19.433 7.977 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -5.756 19.413 9.321 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -5.173 16.053 10.092 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -6.072 17.516 10.508 1.00 0.00 H new ATOM 699 N GLU A 40 -1.697 13.672 3.660 1.00 0.00 N ATOM 700 CA GLU A 40 -2.137 12.538 2.792 1.00 0.00 C ATOM 701 C GLU A 40 -0.960 11.607 2.502 1.00 0.00 C ATOM 702 O GLU A 40 0.145 11.806 2.969 1.00 0.00 O ATOM 703 CB GLU A 40 -2.699 13.091 1.465 1.00 0.00 C ATOM 704 CG GLU A 40 -4.208 13.308 1.585 1.00 0.00 C ATOM 705 CD GLU A 40 -4.505 14.197 2.794 1.00 0.00 C ATOM 706 OE1 GLU A 40 -3.929 15.270 2.872 1.00 0.00 O ATOM 707 OE2 GLU A 40 -5.305 13.791 3.621 1.00 0.00 O ATOM 0 H GLU A 40 -1.397 14.510 3.161 1.00 0.00 H new ATOM 0 HA GLU A 40 -2.913 11.975 3.311 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -2.207 14.031 1.216 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -2.487 12.395 0.653 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -4.592 13.772 0.677 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -4.716 12.350 1.692 1.00 0.00 H new ATOM 714 N TYR A 41 -1.207 10.587 1.725 1.00 0.00 N ATOM 715 CA TYR A 41 -0.136 9.614 1.372 1.00 0.00 C ATOM 716 C TYR A 41 -0.321 9.186 -0.084 1.00 0.00 C ATOM 717 O TYR A 41 -1.232 8.450 -0.411 1.00 0.00 O ATOM 718 CB TYR A 41 -0.250 8.390 2.287 1.00 0.00 C ATOM 719 CG TYR A 41 -0.031 8.814 3.722 1.00 0.00 C ATOM 720 CD1 TYR A 41 1.245 9.203 4.148 1.00 0.00 C ATOM 721 CD2 TYR A 41 -1.102 8.820 4.626 1.00 0.00 C ATOM 722 CE1 TYR A 41 1.451 9.597 5.476 1.00 0.00 C ATOM 723 CE2 TYR A 41 -0.896 9.215 5.953 1.00 0.00 C ATOM 724 CZ TYR A 41 0.380 9.604 6.377 1.00 0.00 C ATOM 725 OH TYR A 41 0.584 9.992 7.686 1.00 0.00 O ATOM 0 H TYR A 41 -2.119 10.385 1.315 1.00 0.00 H new ATOM 0 HA TYR A 41 0.846 10.071 1.499 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -1.232 7.931 2.178 1.00 0.00 H new ATOM 0 HB3 TYR A 41 0.487 7.639 2.002 1.00 0.00 H new ATOM 0 HD1 TYR A 41 2.071 9.199 3.452 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -2.086 8.520 4.299 1.00 0.00 H new ATOM 0 HE1 TYR A 41 2.436 9.895 5.805 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -1.721 9.220 6.650 1.00 0.00 H new ATOM 0 HH TYR A 41 -0.262 9.941 8.178 1.00 0.00 H new ATOM 735 N LEU A 42 0.531 9.641 -0.965 1.00 0.00 N ATOM 736 CA LEU A 42 0.397 9.260 -2.407 1.00 0.00 C ATOM 737 C LEU A 42 1.261 8.035 -2.686 1.00 0.00 C ATOM 738 O LEU A 42 2.430 7.996 -2.361 1.00 0.00 O ATOM 739 CB LEU A 42 0.854 10.419 -3.296 1.00 0.00 C ATOM 740 CG LEU A 42 0.132 11.706 -2.889 1.00 0.00 C ATOM 741 CD1 LEU A 42 0.706 12.881 -3.684 1.00 0.00 C ATOM 742 CD2 LEU A 42 -1.372 11.578 -3.180 1.00 0.00 C ATOM 0 H LEU A 42 1.314 10.259 -0.751 1.00 0.00 H new ATOM 0 HA LEU A 42 -0.647 9.032 -2.625 1.00 0.00 H new ATOM 0 HB2 LEU A 42 1.932 10.553 -3.207 1.00 0.00 H new ATOM 0 HB3 LEU A 42 0.646 10.190 -4.341 1.00 0.00 H new ATOM 0 HG LEU A 42 0.276 11.877 -1.822 1.00 0.00 H new ATOM 0 HD11 LEU A 42 0.194 13.799 -3.397 1.00 0.00 H new ATOM 0 HD12 LEU A 42 1.771 12.978 -3.473 1.00 0.00 H new ATOM 0 HD13 LEU A 42 0.562 12.704 -4.750 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -1.879 12.498 -2.888 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -1.523 11.403 -4.245 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -1.782 10.742 -2.614 1.00 0.00 H new ATOM 754 N PHE A 43 0.686 7.023 -3.279 1.00 0.00 N ATOM 755 CA PHE A 43 1.457 5.782 -3.577 1.00 0.00 C ATOM 756 C PHE A 43 2.001 5.830 -5.009 1.00 0.00 C ATOM 757 O PHE A 43 1.272 5.697 -5.970 1.00 0.00 O ATOM 758 CB PHE A 43 0.529 4.577 -3.403 1.00 0.00 C ATOM 759 CG PHE A 43 0.319 4.334 -1.927 1.00 0.00 C ATOM 760 CD1 PHE A 43 -0.613 5.100 -1.208 1.00 0.00 C ATOM 761 CD2 PHE A 43 1.080 3.362 -1.269 1.00 0.00 C ATOM 762 CE1 PHE A 43 -0.778 4.888 0.165 1.00 0.00 C ATOM 763 CE2 PHE A 43 0.907 3.148 0.105 1.00 0.00 C ATOM 764 CZ PHE A 43 -0.019 3.913 0.821 1.00 0.00 C ATOM 0 H PHE A 43 -0.291 7.003 -3.571 1.00 0.00 H new ATOM 0 HA PHE A 43 2.302 5.698 -2.894 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -0.426 4.762 -3.895 1.00 0.00 H new ATOM 0 HB3 PHE A 43 0.964 3.695 -3.873 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -1.201 5.851 -1.714 1.00 0.00 H new ATOM 0 HD2 PHE A 43 1.801 2.776 -1.820 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -1.493 5.478 0.719 1.00 0.00 H new ATOM 0 HE2 PHE A 43 1.489 2.392 0.611 1.00 0.00 H new ATOM 0 HZ PHE A 43 -0.148 3.751 1.881 1.00 0.00 H new ATOM 774 N HIS A 44 3.288 6.012 -5.151 1.00 0.00 N ATOM 775 CA HIS A 44 3.899 6.065 -6.511 1.00 0.00 C ATOM 776 C HIS A 44 3.463 4.836 -7.312 1.00 0.00 C ATOM 777 O HIS A 44 2.377 4.789 -7.854 1.00 0.00 O ATOM 778 CB HIS A 44 5.425 6.080 -6.368 1.00 0.00 C ATOM 779 CG HIS A 44 6.080 5.929 -7.717 1.00 0.00 C ATOM 780 ND1 HIS A 44 7.436 5.676 -7.850 1.00 0.00 N ATOM 781 CD2 HIS A 44 5.585 5.994 -8.997 1.00 0.00 C ATOM 782 CE1 HIS A 44 7.708 5.598 -9.166 1.00 0.00 C ATOM 783 NE2 HIS A 44 6.614 5.785 -9.908 1.00 0.00 N ATOM 0 H HIS A 44 3.945 6.127 -4.379 1.00 0.00 H new ATOM 0 HA HIS A 44 3.572 6.964 -7.033 1.00 0.00 H new ATOM 0 HB2 HIS A 44 5.744 7.013 -5.904 1.00 0.00 H new ATOM 0 HB3 HIS A 44 5.743 5.272 -5.710 1.00 0.00 H new ATOM 0 HD2 HIS A 44 4.553 6.179 -9.256 1.00 0.00 H new ATOM 0 HE1 HIS A 44 8.691 5.408 -9.572 1.00 0.00 H new ATOM 0 HE2 HIS A 44 6.547 5.776 -10.926 1.00 0.00 H new ATOM 791 N GLU A 45 4.304 3.842 -7.393 1.00 0.00 N ATOM 792 CA GLU A 45 3.941 2.615 -8.159 1.00 0.00 C ATOM 793 C GLU A 45 4.774 1.439 -7.649 1.00 0.00 C ATOM 794 O GLU A 45 4.304 0.322 -7.562 1.00 0.00 O ATOM 795 CB GLU A 45 4.226 2.838 -9.646 1.00 0.00 C ATOM 796 CG GLU A 45 4.001 1.533 -10.412 1.00 0.00 C ATOM 797 CD GLU A 45 3.954 1.822 -11.914 1.00 0.00 C ATOM 798 OE1 GLU A 45 4.656 2.722 -12.345 1.00 0.00 O ATOM 799 OE2 GLU A 45 3.218 1.139 -12.606 1.00 0.00 O ATOM 0 H GLU A 45 5.228 3.826 -6.962 1.00 0.00 H new ATOM 0 HA GLU A 45 2.881 2.398 -8.024 1.00 0.00 H new ATOM 0 HB2 GLU A 45 3.575 3.619 -10.038 1.00 0.00 H new ATOM 0 HB3 GLU A 45 5.252 3.180 -9.783 1.00 0.00 H new ATOM 0 HG2 GLU A 45 4.802 0.827 -10.192 1.00 0.00 H new ATOM 0 HG3 GLU A 45 3.069 1.067 -10.092 1.00 0.00 H new ATOM 806 N SER A 46 6.010 1.683 -7.311 1.00 0.00 N ATOM 807 CA SER A 46 6.876 0.582 -6.806 1.00 0.00 C ATOM 808 C SER A 46 6.372 0.125 -5.436 1.00 0.00 C ATOM 809 O SER A 46 6.938 -0.756 -4.820 1.00 0.00 O ATOM 810 CB SER A 46 8.314 1.085 -6.678 1.00 0.00 C ATOM 811 OG SER A 46 8.862 1.274 -7.975 1.00 0.00 O ATOM 0 H SER A 46 6.458 2.598 -7.363 1.00 0.00 H new ATOM 0 HA SER A 46 6.844 -0.256 -7.503 1.00 0.00 H new ATOM 0 HB2 SER A 46 8.336 2.022 -6.121 1.00 0.00 H new ATOM 0 HB3 SER A 46 8.914 0.368 -6.118 1.00 0.00 H new ATOM 0 HG SER A 46 9.784 1.598 -7.897 1.00 0.00 H new ATOM 817 N ALA A 47 5.311 0.712 -4.954 1.00 0.00 N ATOM 818 CA ALA A 47 4.776 0.306 -3.627 1.00 0.00 C ATOM 819 C ALA A 47 3.983 -0.990 -3.779 1.00 0.00 C ATOM 820 O ALA A 47 3.291 -1.195 -4.755 1.00 0.00 O ATOM 821 CB ALA A 47 3.858 1.405 -3.085 1.00 0.00 C ATOM 0 H ALA A 47 4.793 1.455 -5.423 1.00 0.00 H new ATOM 0 HA ALA A 47 5.602 0.151 -2.933 1.00 0.00 H new ATOM 0 HB1 ALA A 47 3.467 1.106 -2.113 1.00 0.00 H new ATOM 0 HB2 ALA A 47 4.423 2.331 -2.980 1.00 0.00 H new ATOM 0 HB3 ALA A 47 3.030 1.561 -3.777 1.00 0.00 H new ATOM 827 N VAL A 48 4.080 -1.867 -2.820 1.00 0.00 N ATOM 828 CA VAL A 48 3.335 -3.156 -2.904 1.00 0.00 C ATOM 829 C VAL A 48 3.082 -3.681 -1.490 1.00 0.00 C ATOM 830 O VAL A 48 3.803 -3.361 -0.565 1.00 0.00 O ATOM 831 CB VAL A 48 4.180 -4.176 -3.665 1.00 0.00 C ATOM 832 CG1 VAL A 48 4.339 -3.737 -5.123 1.00 0.00 C ATOM 833 CG2 VAL A 48 5.556 -4.272 -3.005 1.00 0.00 C ATOM 0 H VAL A 48 4.644 -1.747 -1.979 1.00 0.00 H new ATOM 0 HA VAL A 48 2.387 -2.999 -3.419 1.00 0.00 H new ATOM 0 HB VAL A 48 3.689 -5.149 -3.640 1.00 0.00 H new ATOM 0 HG11 VAL A 48 4.943 -4.469 -5.660 1.00 0.00 H new ATOM 0 HG12 VAL A 48 3.357 -3.664 -5.590 1.00 0.00 H new ATOM 0 HG13 VAL A 48 4.831 -2.765 -5.159 1.00 0.00 H new ATOM 0 HG21 VAL A 48 6.167 -4.998 -3.541 1.00 0.00 H new ATOM 0 HG22 VAL A 48 6.042 -3.297 -3.034 1.00 0.00 H new ATOM 0 HG23 VAL A 48 5.441 -4.590 -1.969 1.00 0.00 H new ATOM 843 N LYS A 49 2.075 -4.492 -1.310 1.00 0.00 N ATOM 844 CA LYS A 49 1.800 -5.033 0.051 1.00 0.00 C ATOM 845 C LYS A 49 2.764 -6.181 0.341 1.00 0.00 C ATOM 846 O LYS A 49 3.279 -6.818 -0.556 1.00 0.00 O ATOM 847 CB LYS A 49 0.358 -5.539 0.136 1.00 0.00 C ATOM 848 CG LYS A 49 0.043 -6.433 -1.071 1.00 0.00 C ATOM 849 CD LYS A 49 -1.120 -7.367 -0.729 1.00 0.00 C ATOM 850 CE LYS A 49 -1.525 -8.158 -1.973 1.00 0.00 C ATOM 851 NZ LYS A 49 -0.460 -9.149 -2.301 1.00 0.00 N ATOM 0 H LYS A 49 1.435 -4.802 -2.041 1.00 0.00 H new ATOM 0 HA LYS A 49 1.939 -4.241 0.787 1.00 0.00 H new ATOM 0 HB2 LYS A 49 0.214 -6.098 1.060 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -0.331 -4.695 0.163 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -0.213 -5.819 -1.934 1.00 0.00 H new ATOM 0 HG3 LYS A 49 0.923 -7.016 -1.344 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -0.829 -8.049 0.070 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -1.968 -6.789 -0.361 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -2.472 -8.670 -1.799 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -1.678 -7.481 -2.814 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -0.810 -9.808 -3.025 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 0.378 -8.651 -2.663 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -0.204 -9.680 -1.444 1.00 0.00 H new ATOM 865 N VAL A 50 3.019 -6.441 1.594 1.00 0.00 N ATOM 866 CA VAL A 50 3.960 -7.539 1.963 1.00 0.00 C ATOM 867 C VAL A 50 3.493 -8.180 3.272 1.00 0.00 C ATOM 868 O VAL A 50 2.720 -7.607 4.015 1.00 0.00 O ATOM 869 CB VAL A 50 5.375 -6.966 2.153 1.00 0.00 C ATOM 870 CG1 VAL A 50 6.406 -8.090 2.045 1.00 0.00 C ATOM 871 CG2 VAL A 50 5.661 -5.910 1.076 1.00 0.00 C ATOM 0 H VAL A 50 2.614 -5.938 2.383 1.00 0.00 H new ATOM 0 HA VAL A 50 3.977 -8.286 1.170 1.00 0.00 H new ATOM 0 HB VAL A 50 5.440 -6.504 3.138 1.00 0.00 H new ATOM 0 HG11 VAL A 50 7.407 -7.680 2.180 1.00 0.00 H new ATOM 0 HG12 VAL A 50 6.213 -8.836 2.815 1.00 0.00 H new ATOM 0 HG13 VAL A 50 6.335 -8.556 1.062 1.00 0.00 H new ATOM 0 HG21 VAL A 50 6.665 -5.509 1.217 1.00 0.00 H new ATOM 0 HG22 VAL A 50 5.589 -6.368 0.089 1.00 0.00 H new ATOM 0 HG23 VAL A 50 4.933 -5.103 1.156 1.00 0.00 H new