USER MOD reduce.3.24.130724 H: found=0, std=0, add=323, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 323 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 30 THR OG1 : rot -15:sc= 0.988 USER MOD Set 1.2: A 32 THR OG1 : rot 74:sc= 1.17 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 81:sc= 0.12 USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0.134 USER MOD Single : A 15 MET CE :methyl -132:sc= -0.226 (180deg=-1.51) USER MOD Single : A 20 ASN : amide:sc= -1.32 K(o=-1.3,f=-5.6!) USER MOD Single : A 28 HIS : no HD1:sc= 1.09 K(o=1.1,f=-3.7!) USER MOD Single : A 29 ASN : amide:sc= 1.15 K(o=1.2,f=-0.026) USER MOD Single : A 31 LYS NZ :NH3+ 163:sc= 1.22 (180deg=0.842) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot -148:sc= 0.757 USER MOD Single : A 41 LYS NZ :NH3+ -135:sc= 1.24 (180deg=0.136) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -17.100 -14.552 -21.438 1.00 0.00 N ATOM 2 CA GLY A 1 -16.217 -15.246 -22.403 1.00 0.00 C ATOM 3 C GLY A 1 -14.884 -15.623 -21.793 1.00 0.00 C ATOM 4 O GLY A 1 -14.833 -16.262 -20.741 1.00 0.00 O ATOM 0 H1 GLY A 1 -18.000 -14.314 -21.901 1.00 0.00 H new ATOM 0 H2 GLY A 1 -17.282 -15.174 -20.625 1.00 0.00 H new ATOM 0 H3 GLY A 1 -16.638 -13.680 -21.110 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -16.715 -16.145 -22.766 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -16.050 -14.603 -23.267 1.00 0.00 H new ATOM 10 N SER A 2 -13.805 -15.225 -22.451 1.00 0.00 N ATOM 11 CA SER A 2 -12.466 -15.547 -21.991 1.00 0.00 C ATOM 12 C SER A 2 -12.047 -14.622 -20.849 1.00 0.00 C ATOM 13 O SER A 2 -12.234 -13.406 -20.929 1.00 0.00 O ATOM 14 CB SER A 2 -11.487 -15.431 -23.156 1.00 0.00 C ATOM 15 OG SER A 2 -12.169 -15.091 -24.355 1.00 0.00 O ATOM 0 H SER A 2 -13.834 -14.675 -23.310 1.00 0.00 H new ATOM 0 HA SER A 2 -12.459 -16.570 -21.614 1.00 0.00 H new ATOM 0 HB2 SER A 2 -10.736 -14.673 -22.932 1.00 0.00 H new ATOM 0 HB3 SER A 2 -10.958 -16.375 -23.288 1.00 0.00 H new ATOM 0 HG SER A 2 -12.337 -14.126 -24.373 1.00 0.00 H new ATOM 21 N PRO A 3 -11.479 -15.189 -19.773 1.00 0.00 N ATOM 22 CA PRO A 3 -11.037 -14.419 -18.601 1.00 0.00 C ATOM 23 C PRO A 3 -9.949 -13.407 -18.948 1.00 0.00 C ATOM 24 O PRO A 3 -8.798 -13.775 -19.201 1.00 0.00 O ATOM 25 CB PRO A 3 -10.484 -15.487 -17.650 1.00 0.00 C ATOM 26 CG PRO A 3 -10.203 -16.671 -18.512 1.00 0.00 C ATOM 27 CD PRO A 3 -11.217 -16.626 -19.615 1.00 0.00 C ATOM 0 HA PRO A 3 -11.851 -13.832 -18.175 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -9.579 -15.140 -17.151 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -11.205 -15.730 -16.869 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -9.190 -16.632 -18.911 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -10.286 -17.597 -17.943 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -10.832 -17.068 -20.534 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -12.122 -17.174 -19.352 1.00 0.00 H new ATOM 35 N GLY A 4 -10.320 -12.136 -18.966 1.00 0.00 N ATOM 36 CA GLY A 4 -9.373 -11.090 -19.288 1.00 0.00 C ATOM 37 C GLY A 4 -8.997 -10.272 -18.073 1.00 0.00 C ATOM 38 O GLY A 4 -9.037 -10.767 -16.947 1.00 0.00 O ATOM 0 H GLY A 4 -11.265 -11.809 -18.762 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -8.475 -11.534 -19.718 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -9.800 -10.435 -20.048 1.00 0.00 H new ATOM 42 N ILE A 5 -8.641 -9.018 -18.303 1.00 0.00 N ATOM 43 CA ILE A 5 -8.265 -8.118 -17.227 1.00 0.00 C ATOM 44 C ILE A 5 -9.403 -7.147 -16.953 1.00 0.00 C ATOM 45 O ILE A 5 -9.538 -6.126 -17.628 1.00 0.00 O ATOM 46 CB ILE A 5 -6.986 -7.315 -17.564 1.00 0.00 C ATOM 47 CG1 ILE A 5 -5.965 -8.194 -18.302 1.00 0.00 C ATOM 48 CG2 ILE A 5 -6.377 -6.728 -16.297 1.00 0.00 C ATOM 49 CD1 ILE A 5 -5.393 -9.319 -17.462 1.00 0.00 C ATOM 0 H ILE A 5 -8.605 -8.599 -19.232 1.00 0.00 H new ATOM 0 HA ILE A 5 -8.061 -8.726 -16.346 1.00 0.00 H new ATOM 0 HB ILE A 5 -7.263 -6.494 -18.226 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -6.440 -8.620 -19.185 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -5.147 -7.565 -18.653 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -5.478 -6.166 -16.552 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -7.098 -6.063 -15.821 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -6.119 -7.534 -15.610 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -4.681 -9.891 -18.057 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -4.886 -8.902 -16.592 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -6.200 -9.974 -17.133 1.00 0.00 H new ATOM 61 N GLN A 6 -10.230 -7.477 -15.976 1.00 0.00 N ATOM 62 CA GLN A 6 -11.378 -6.658 -15.648 1.00 0.00 C ATOM 63 C GLN A 6 -10.963 -5.510 -14.740 1.00 0.00 C ATOM 64 O GLN A 6 -9.881 -5.530 -14.152 1.00 0.00 O ATOM 65 CB GLN A 6 -12.469 -7.495 -14.983 1.00 0.00 C ATOM 66 CG GLN A 6 -13.746 -7.577 -15.802 1.00 0.00 C ATOM 67 CD GLN A 6 -13.911 -8.915 -16.497 1.00 0.00 C ATOM 68 OE1 GLN A 6 -14.701 -9.758 -16.065 1.00 0.00 O ATOM 69 NE2 GLN A 6 -13.173 -9.118 -17.578 1.00 0.00 N ATOM 0 H GLN A 6 -10.125 -8.309 -15.396 1.00 0.00 H new ATOM 0 HA GLN A 6 -11.781 -6.246 -16.573 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -12.090 -8.503 -14.811 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -12.699 -7.070 -14.006 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -14.602 -7.403 -15.151 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -13.746 -6.782 -16.548 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -12.532 -8.394 -17.901 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -13.246 -9.999 -18.087 1.00 0.00 H new ATOM 78 N SER A 7 -11.820 -4.510 -14.641 1.00 0.00 N ATOM 79 CA SER A 7 -11.521 -3.314 -13.873 1.00 0.00 C ATOM 80 C SER A 7 -11.724 -3.540 -12.376 1.00 0.00 C ATOM 81 O SER A 7 -12.807 -3.289 -11.846 1.00 0.00 O ATOM 82 CB SER A 7 -12.405 -2.175 -14.355 1.00 0.00 C ATOM 83 OG SER A 7 -13.403 -2.658 -15.243 1.00 0.00 O ATOM 0 H SER A 7 -12.737 -4.503 -15.087 1.00 0.00 H new ATOM 0 HA SER A 7 -10.472 -3.061 -14.026 1.00 0.00 H new ATOM 0 HB2 SER A 7 -12.875 -1.686 -13.502 1.00 0.00 H new ATOM 0 HB3 SER A 7 -11.797 -1.423 -14.857 1.00 0.00 H new ATOM 0 HG SER A 7 -13.964 -1.912 -15.542 1.00 0.00 H new ATOM 89 N PHE A 8 -10.668 -4.019 -11.723 1.00 0.00 N ATOM 90 CA PHE A 8 -10.636 -4.248 -10.282 1.00 0.00 C ATOM 91 C PHE A 8 -9.399 -5.039 -9.911 1.00 0.00 C ATOM 92 O PHE A 8 -8.820 -5.739 -10.742 1.00 0.00 O ATOM 93 CB PHE A 8 -11.866 -5.010 -9.787 1.00 0.00 C ATOM 94 CG PHE A 8 -12.656 -4.253 -8.757 1.00 0.00 C ATOM 95 CD1 PHE A 8 -12.730 -2.873 -8.810 1.00 0.00 C ATOM 96 CD2 PHE A 8 -13.317 -4.919 -7.740 1.00 0.00 C ATOM 97 CE1 PHE A 8 -13.456 -2.167 -7.869 1.00 0.00 C ATOM 98 CE2 PHE A 8 -14.044 -4.220 -6.796 1.00 0.00 C ATOM 99 CZ PHE A 8 -14.113 -2.842 -6.859 1.00 0.00 C ATOM 0 H PHE A 8 -9.795 -4.263 -12.190 1.00 0.00 H new ATOM 0 HA PHE A 8 -10.625 -3.267 -9.807 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -12.511 -5.237 -10.636 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -11.549 -5.963 -9.364 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -12.215 -2.341 -9.596 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -13.264 -5.996 -7.684 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -13.509 -1.090 -7.924 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -14.558 -4.751 -6.009 1.00 0.00 H new ATOM 0 HZ PHE A 8 -14.679 -2.294 -6.120 1.00 0.00 H new ATOM 109 N LEU A 9 -8.997 -4.914 -8.664 1.00 0.00 N ATOM 110 CA LEU A 9 -7.928 -5.735 -8.120 1.00 0.00 C ATOM 111 C LEU A 9 -8.515 -7.074 -7.689 1.00 0.00 C ATOM 112 O LEU A 9 -9.731 -7.262 -7.764 1.00 0.00 O ATOM 113 CB LEU A 9 -7.261 -5.043 -6.922 1.00 0.00 C ATOM 114 CG LEU A 9 -7.130 -3.521 -7.015 1.00 0.00 C ATOM 115 CD1 LEU A 9 -8.105 -2.832 -6.073 1.00 0.00 C ATOM 116 CD2 LEU A 9 -5.706 -3.106 -6.695 1.00 0.00 C ATOM 0 H LEU A 9 -9.395 -4.248 -8.002 1.00 0.00 H new ATOM 0 HA LEU A 9 -7.166 -5.887 -8.884 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -7.831 -5.285 -6.025 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -6.265 -5.466 -6.791 1.00 0.00 H new ATOM 0 HG LEU A 9 -7.372 -3.215 -8.033 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -7.991 -1.751 -6.159 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -9.125 -3.112 -6.337 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -7.898 -3.138 -5.048 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -5.619 -2.022 -6.763 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -5.451 -3.428 -5.685 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -5.023 -3.570 -7.407 1.00 0.00 H new ATOM 128 N PRO A 10 -7.688 -8.038 -7.259 1.00 0.00 N ATOM 129 CA PRO A 10 -8.206 -9.273 -6.679 1.00 0.00 C ATOM 130 C PRO A 10 -9.092 -8.955 -5.481 1.00 0.00 C ATOM 131 O PRO A 10 -8.791 -8.038 -4.719 1.00 0.00 O ATOM 132 CB PRO A 10 -6.946 -10.034 -6.255 1.00 0.00 C ATOM 133 CG PRO A 10 -5.855 -9.461 -7.095 1.00 0.00 C ATOM 134 CD PRO A 10 -6.214 -8.018 -7.304 1.00 0.00 C ATOM 0 HA PRO A 10 -8.823 -9.850 -7.368 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -6.740 -9.899 -5.193 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -7.055 -11.105 -6.425 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -4.889 -9.556 -6.599 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -5.777 -9.986 -8.047 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -5.794 -7.380 -6.526 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -5.844 -7.643 -8.258 1.00 0.00 H new ATOM 142 N PRO A 11 -10.205 -9.685 -5.317 1.00 0.00 N ATOM 143 CA PRO A 11 -11.209 -9.406 -4.273 1.00 0.00 C ATOM 144 C PRO A 11 -10.615 -9.230 -2.872 1.00 0.00 C ATOM 145 O PRO A 11 -11.181 -8.521 -2.036 1.00 0.00 O ATOM 146 CB PRO A 11 -12.108 -10.640 -4.321 1.00 0.00 C ATOM 147 CG PRO A 11 -11.998 -11.127 -5.722 1.00 0.00 C ATOM 148 CD PRO A 11 -10.585 -10.841 -6.148 1.00 0.00 C ATOM 0 HA PRO A 11 -11.722 -8.463 -4.461 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -11.779 -11.398 -3.610 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -13.138 -10.391 -4.067 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -12.216 -12.193 -5.783 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -12.712 -10.618 -6.370 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -9.931 -11.695 -5.971 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -10.525 -10.609 -7.211 1.00 0.00 H new ATOM 156 N GLY A 12 -9.479 -9.870 -2.622 1.00 0.00 N ATOM 157 CA GLY A 12 -8.826 -9.762 -1.331 1.00 0.00 C ATOM 158 C GLY A 12 -8.131 -8.426 -1.126 1.00 0.00 C ATOM 159 O GLY A 12 -7.672 -8.127 -0.026 1.00 0.00 O ATOM 0 H GLY A 12 -8.996 -10.465 -3.295 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -9.565 -9.905 -0.543 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -8.095 -10.564 -1.232 1.00 0.00 H new ATOM 163 N TRP A 13 -8.043 -7.629 -2.179 1.00 0.00 N ATOM 164 CA TRP A 13 -7.424 -6.314 -2.090 1.00 0.00 C ATOM 165 C TRP A 13 -8.477 -5.257 -1.811 1.00 0.00 C ATOM 166 O TRP A 13 -9.411 -5.068 -2.593 1.00 0.00 O ATOM 167 CB TRP A 13 -6.684 -5.972 -3.384 1.00 0.00 C ATOM 168 CG TRP A 13 -5.369 -6.673 -3.524 1.00 0.00 C ATOM 169 CD1 TRP A 13 -5.171 -7.955 -3.933 1.00 0.00 C ATOM 170 CD2 TRP A 13 -4.071 -6.134 -3.251 1.00 0.00 C ATOM 171 NE1 TRP A 13 -3.832 -8.247 -3.939 1.00 0.00 N ATOM 172 CE2 TRP A 13 -3.135 -7.146 -3.522 1.00 0.00 C ATOM 173 CE3 TRP A 13 -3.608 -4.892 -2.807 1.00 0.00 C ATOM 174 CZ2 TRP A 13 -1.762 -6.956 -3.360 1.00 0.00 C ATOM 175 CZ3 TRP A 13 -2.250 -4.704 -2.647 1.00 0.00 C ATOM 176 CH2 TRP A 13 -1.340 -5.730 -2.925 1.00 0.00 C ATOM 0 H TRP A 13 -8.392 -7.869 -3.107 1.00 0.00 H new ATOM 0 HA TRP A 13 -6.705 -6.333 -1.271 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -7.316 -6.230 -4.234 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -6.519 -4.895 -3.425 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -5.955 -8.643 -4.212 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -3.422 -9.140 -4.210 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -4.302 -4.092 -2.593 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -1.059 -7.748 -3.570 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -1.884 -3.749 -2.301 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -0.283 -5.550 -2.793 1.00 0.00 H new ATOM 187 N GLU A 14 -8.329 -4.576 -0.692 1.00 0.00 N ATOM 188 CA GLU A 14 -9.269 -3.544 -0.311 1.00 0.00 C ATOM 189 C GLU A 14 -8.623 -2.171 -0.421 1.00 0.00 C ATOM 190 O GLU A 14 -7.744 -1.819 0.369 1.00 0.00 O ATOM 191 CB GLU A 14 -9.767 -3.787 1.113 1.00 0.00 C ATOM 192 CG GLU A 14 -11.140 -3.205 1.384 1.00 0.00 C ATOM 193 CD GLU A 14 -11.491 -3.202 2.852 1.00 0.00 C ATOM 194 OE1 GLU A 14 -11.274 -4.237 3.524 1.00 0.00 O ATOM 195 OE2 GLU A 14 -11.988 -2.164 3.342 1.00 0.00 O ATOM 0 H GLU A 14 -7.566 -4.720 -0.031 1.00 0.00 H new ATOM 0 HA GLU A 14 -10.121 -3.578 -0.990 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -9.793 -4.860 1.302 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -9.054 -3.357 1.817 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -11.179 -2.185 1.003 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -11.888 -3.779 0.837 1.00 0.00 H new ATOM 202 N MET A 15 -9.034 -1.406 -1.418 1.00 0.00 N ATOM 203 CA MET A 15 -8.515 -0.060 -1.592 1.00 0.00 C ATOM 204 C MET A 15 -9.173 0.898 -0.607 1.00 0.00 C ATOM 205 O MET A 15 -10.394 0.912 -0.447 1.00 0.00 O ATOM 206 CB MET A 15 -8.712 0.432 -3.031 1.00 0.00 C ATOM 207 CG MET A 15 -10.160 0.649 -3.434 1.00 0.00 C ATOM 208 SD MET A 15 -10.847 -0.758 -4.328 1.00 0.00 S ATOM 209 CE MET A 15 -11.636 0.081 -5.698 1.00 0.00 C ATOM 0 H MET A 15 -9.721 -1.691 -2.115 1.00 0.00 H new ATOM 0 HA MET A 15 -7.444 -0.087 -1.391 1.00 0.00 H new ATOM 0 HB2 MET A 15 -8.169 1.369 -3.158 1.00 0.00 H new ATOM 0 HB3 MET A 15 -8.264 -0.291 -3.712 1.00 0.00 H new ATOM 0 HG2 MET A 15 -10.758 0.835 -2.542 1.00 0.00 H new ATOM 0 HG3 MET A 15 -10.231 1.541 -4.057 1.00 0.00 H new ATOM 0 HE1 MET A 15 -12.651 -0.297 -5.820 1.00 0.00 H new ATOM 0 HE2 MET A 15 -11.669 1.152 -5.498 1.00 0.00 H new ATOM 0 HE3 MET A 15 -11.069 -0.101 -6.611 1.00 0.00 H new ATOM 219 N ARG A 16 -8.352 1.676 0.068 1.00 0.00 N ATOM 220 CA ARG A 16 -8.833 2.680 0.997 1.00 0.00 C ATOM 221 C ARG A 16 -8.094 3.982 0.754 1.00 0.00 C ATOM 222 O ARG A 16 -6.909 3.973 0.438 1.00 0.00 O ATOM 223 CB ARG A 16 -8.615 2.223 2.440 1.00 0.00 C ATOM 224 CG ARG A 16 -9.799 1.498 3.041 1.00 0.00 C ATOM 225 CD ARG A 16 -9.339 0.343 3.910 1.00 0.00 C ATOM 226 NE ARG A 16 -10.452 -0.303 4.590 1.00 0.00 N ATOM 227 CZ ARG A 16 -10.805 -0.048 5.849 1.00 0.00 C ATOM 228 NH1 ARG A 16 -10.139 0.848 6.569 1.00 0.00 N ATOM 229 NH2 ARG A 16 -11.831 -0.687 6.387 1.00 0.00 N ATOM 0 H ARG A 16 -7.336 1.631 -0.011 1.00 0.00 H new ATOM 0 HA ARG A 16 -9.901 2.828 0.838 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -7.745 1.568 2.475 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -8.384 3.093 3.055 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -10.393 2.192 3.636 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -10.445 1.126 2.246 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -8.816 -0.389 3.294 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -8.624 0.707 4.648 1.00 0.00 H new ATOM 0 HE ARG A 16 -10.995 -0.993 4.071 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -9.350 1.347 6.159 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -10.417 1.037 7.532 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -12.349 -1.373 5.838 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -12.104 -0.494 7.351 1.00 0.00 H new ATOM 243 N ILE A 17 -8.789 5.099 0.874 1.00 0.00 N ATOM 244 CA ILE A 17 -8.158 6.394 0.679 1.00 0.00 C ATOM 245 C ILE A 17 -7.782 6.997 2.025 1.00 0.00 C ATOM 246 O ILE A 17 -8.648 7.395 2.804 1.00 0.00 O ATOM 247 CB ILE A 17 -9.057 7.381 -0.096 1.00 0.00 C ATOM 248 CG1 ILE A 17 -10.094 6.631 -0.951 1.00 0.00 C ATOM 249 CG2 ILE A 17 -8.202 8.296 -0.961 1.00 0.00 C ATOM 250 CD1 ILE A 17 -9.534 6.029 -2.226 1.00 0.00 C ATOM 0 H ILE A 17 -9.782 5.137 1.104 1.00 0.00 H new ATOM 0 HA ILE A 17 -7.264 6.226 0.079 1.00 0.00 H new ATOM 0 HB ILE A 17 -9.602 7.990 0.625 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -10.535 5.835 -0.351 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -10.899 7.318 -1.211 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -8.845 8.989 -1.504 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -7.516 8.858 -0.328 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -7.632 7.697 -1.672 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -10.331 5.519 -2.768 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -9.119 6.820 -2.850 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -8.750 5.314 -1.977 1.00 0.00 H new ATOM 262 N ALA A 18 -6.489 7.039 2.295 1.00 0.00 N ATOM 263 CA ALA A 18 -5.991 7.553 3.557 1.00 0.00 C ATOM 264 C ALA A 18 -5.937 9.083 3.530 1.00 0.00 C ATOM 265 O ALA A 18 -5.919 9.687 2.454 1.00 0.00 O ATOM 266 CB ALA A 18 -4.626 6.952 3.851 1.00 0.00 C ATOM 0 H ALA A 18 -5.763 6.721 1.653 1.00 0.00 H new ATOM 0 HA ALA A 18 -6.672 7.265 4.358 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.254 7.340 4.799 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -4.711 5.867 3.911 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.932 7.218 3.054 1.00 0.00 H new ATOM 272 N PRO A 19 -5.915 9.733 4.712 1.00 0.00 N ATOM 273 CA PRO A 19 -5.969 11.205 4.834 1.00 0.00 C ATOM 274 C PRO A 19 -4.782 11.941 4.198 1.00 0.00 C ATOM 275 O PRO A 19 -4.710 13.170 4.250 1.00 0.00 O ATOM 276 CB PRO A 19 -5.983 11.439 6.351 1.00 0.00 C ATOM 277 CG PRO A 19 -6.427 10.147 6.936 1.00 0.00 C ATOM 278 CD PRO A 19 -5.876 9.087 6.035 1.00 0.00 C ATOM 0 HA PRO A 19 -6.835 11.599 4.303 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -4.995 11.719 6.716 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -6.663 12.248 6.619 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -6.055 10.029 7.954 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -7.514 10.092 6.986 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -4.862 8.803 6.317 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -6.480 8.180 6.061 1.00 0.00 H new ATOM 286 N ASN A 20 -3.855 11.207 3.601 1.00 0.00 N ATOM 287 CA ASN A 20 -2.765 11.835 2.860 1.00 0.00 C ATOM 288 C ASN A 20 -3.223 12.082 1.429 1.00 0.00 C ATOM 289 O ASN A 20 -2.530 12.720 0.639 1.00 0.00 O ATOM 290 CB ASN A 20 -1.500 10.963 2.844 1.00 0.00 C ATOM 291 CG ASN A 20 -1.677 9.631 3.539 1.00 0.00 C ATOM 292 OD1 ASN A 20 -2.471 8.806 3.101 1.00 0.00 O ATOM 293 ND2 ASN A 20 -0.936 9.406 4.612 1.00 0.00 N ATOM 0 H ASN A 20 -3.832 10.187 3.613 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.514 12.772 3.357 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -1.202 10.788 1.810 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -0.686 11.508 3.322 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -1.013 8.518 5.108 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -0.287 10.120 4.943 1.00 0.00 H new ATOM 300 N GLY A 21 -4.401 11.556 1.108 1.00 0.00 N ATOM 301 CA GLY A 21 -4.948 11.701 -0.224 1.00 0.00 C ATOM 302 C GLY A 21 -4.471 10.602 -1.145 1.00 0.00 C ATOM 303 O GLY A 21 -4.595 10.703 -2.365 1.00 0.00 O ATOM 0 H GLY A 21 -4.988 11.029 1.754 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -6.037 11.687 -0.174 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -4.660 12.669 -0.633 1.00 0.00 H new ATOM 307 N ARG A 22 -3.894 9.565 -0.561 1.00 0.00 N ATOM 308 CA ARG A 22 -3.371 8.449 -1.330 1.00 0.00 C ATOM 309 C ARG A 22 -4.234 7.210 -1.167 1.00 0.00 C ATOM 310 O ARG A 22 -4.436 6.728 -0.050 1.00 0.00 O ATOM 311 CB ARG A 22 -1.944 8.125 -0.897 1.00 0.00 C ATOM 312 CG ARG A 22 -1.112 9.349 -0.577 1.00 0.00 C ATOM 313 CD ARG A 22 -0.553 9.984 -1.842 1.00 0.00 C ATOM 314 NE ARG A 22 -1.447 11.016 -2.376 1.00 0.00 N ATOM 315 CZ ARG A 22 -1.065 12.264 -2.644 1.00 0.00 C ATOM 316 NH1 ARG A 22 0.210 12.606 -2.521 1.00 0.00 N ATOM 317 NH2 ARG A 22 -1.954 13.157 -3.066 1.00 0.00 N ATOM 0 H ARG A 22 -3.776 9.473 0.448 1.00 0.00 H new ATOM 0 HA ARG A 22 -3.379 8.745 -2.379 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.978 7.480 -0.019 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -1.453 7.560 -1.689 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -1.722 10.076 -0.042 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -0.292 9.071 0.086 1.00 0.00 H new ATOM 0 HD2 ARG A 22 0.421 10.423 -1.628 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -0.396 9.213 -2.597 1.00 0.00 H new ATOM 0 HE ARG A 22 -2.419 10.764 -2.553 1.00 0.00 H new ATOM 0 HH11 ARG A 22 0.897 11.914 -2.222 1.00 0.00 H new ATOM 0 HH12 ARG A 22 0.504 13.561 -2.726 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -2.930 12.887 -3.185 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -1.660 14.112 -3.271 1.00 0.00 H new ATOM 331 N PRO A 23 -4.787 6.702 -2.273 1.00 0.00 N ATOM 332 CA PRO A 23 -5.412 5.385 -2.298 1.00 0.00 C ATOM 333 C PRO A 23 -4.406 4.286 -2.016 1.00 0.00 C ATOM 334 O PRO A 23 -3.479 4.063 -2.795 1.00 0.00 O ATOM 335 CB PRO A 23 -5.936 5.246 -3.726 1.00 0.00 C ATOM 336 CG PRO A 23 -6.017 6.641 -4.242 1.00 0.00 C ATOM 337 CD PRO A 23 -4.895 7.384 -3.574 1.00 0.00 C ATOM 0 HA PRO A 23 -6.189 5.294 -1.539 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -5.267 4.638 -4.335 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -6.912 4.761 -3.743 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -5.912 6.665 -5.327 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -6.981 7.091 -4.005 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -3.969 7.318 -4.145 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -5.123 8.444 -3.458 1.00 0.00 H new ATOM 345 N PHE A 24 -4.586 3.614 -0.902 1.00 0.00 N ATOM 346 CA PHE A 24 -3.722 2.509 -0.549 1.00 0.00 C ATOM 347 C PHE A 24 -4.514 1.219 -0.582 1.00 0.00 C ATOM 348 O PHE A 24 -5.678 1.173 -0.180 1.00 0.00 O ATOM 349 CB PHE A 24 -3.047 2.722 0.817 1.00 0.00 C ATOM 350 CG PHE A 24 -3.925 2.501 2.021 1.00 0.00 C ATOM 351 CD1 PHE A 24 -4.036 1.247 2.611 1.00 0.00 C ATOM 352 CD2 PHE A 24 -4.617 3.559 2.580 1.00 0.00 C ATOM 353 CE1 PHE A 24 -4.821 1.061 3.730 1.00 0.00 C ATOM 354 CE2 PHE A 24 -5.405 3.377 3.695 1.00 0.00 C ATOM 355 CZ PHE A 24 -5.507 2.128 4.273 1.00 0.00 C ATOM 0 H PHE A 24 -5.322 3.812 -0.225 1.00 0.00 H new ATOM 0 HA PHE A 24 -2.918 2.450 -1.283 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -2.190 2.051 0.887 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -2.659 3.740 0.855 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -3.502 0.409 2.188 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -4.539 4.541 2.137 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -4.898 0.082 4.180 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -5.944 4.213 4.117 1.00 0.00 H new ATOM 0 HZ PHE A 24 -6.123 1.986 5.149 1.00 0.00 H new ATOM 365 N PHE A 25 -3.891 0.182 -1.087 1.00 0.00 N ATOM 366 CA PHE A 25 -4.550 -1.089 -1.240 1.00 0.00 C ATOM 367 C PHE A 25 -4.069 -2.049 -0.186 1.00 0.00 C ATOM 368 O PHE A 25 -2.899 -2.441 -0.153 1.00 0.00 O ATOM 369 CB PHE A 25 -4.309 -1.647 -2.641 1.00 0.00 C ATOM 370 CG PHE A 25 -4.489 -0.620 -3.721 1.00 0.00 C ATOM 371 CD1 PHE A 25 -5.753 -0.311 -4.194 1.00 0.00 C ATOM 372 CD2 PHE A 25 -3.398 0.048 -4.253 1.00 0.00 C ATOM 373 CE1 PHE A 25 -5.928 0.643 -5.176 1.00 0.00 C ATOM 374 CE2 PHE A 25 -3.567 1.003 -5.234 1.00 0.00 C ATOM 375 CZ PHE A 25 -4.835 1.300 -5.698 1.00 0.00 C ATOM 0 H PHE A 25 -2.921 0.196 -1.401 1.00 0.00 H new ATOM 0 HA PHE A 25 -5.624 -0.950 -1.113 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -3.298 -2.051 -2.696 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -4.994 -2.476 -2.818 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -6.613 -0.823 -3.789 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -2.405 -0.181 -3.896 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -6.920 0.874 -5.535 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -2.709 1.519 -5.639 1.00 0.00 H new ATOM 0 HZ PHE A 25 -4.969 2.045 -6.468 1.00 0.00 H new ATOM 385 N ILE A 26 -4.973 -2.396 0.699 1.00 0.00 N ATOM 386 CA ILE A 26 -4.660 -3.308 1.760 1.00 0.00 C ATOM 387 C ILE A 26 -5.041 -4.728 1.350 1.00 0.00 C ATOM 388 O ILE A 26 -6.204 -5.047 1.083 1.00 0.00 O ATOM 389 CB ILE A 26 -5.315 -2.869 3.097 1.00 0.00 C ATOM 390 CG1 ILE A 26 -4.636 -3.581 4.267 1.00 0.00 C ATOM 391 CG2 ILE A 26 -6.822 -3.071 3.106 1.00 0.00 C ATOM 392 CD1 ILE A 26 -5.280 -4.891 4.677 1.00 0.00 C ATOM 0 H ILE A 26 -5.935 -2.056 0.700 1.00 0.00 H new ATOM 0 HA ILE A 26 -3.585 -3.294 1.938 1.00 0.00 H new ATOM 0 HB ILE A 26 -5.163 -1.795 3.207 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -3.596 -3.771 4.003 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -4.630 -2.911 5.127 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -7.227 -2.747 4.065 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -7.273 -2.484 2.305 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -7.049 -4.126 2.954 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -4.729 -5.321 5.513 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -6.312 -4.711 4.977 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -5.262 -5.584 3.836 1.00 0.00 H new ATOM 404 N ASP A 27 -4.029 -5.561 1.246 1.00 0.00 N ATOM 405 CA ASP A 27 -4.198 -6.930 0.810 1.00 0.00 C ATOM 406 C ASP A 27 -4.609 -7.801 1.988 1.00 0.00 C ATOM 407 O ASP A 27 -3.956 -7.806 3.030 1.00 0.00 O ATOM 408 CB ASP A 27 -2.896 -7.434 0.179 1.00 0.00 C ATOM 409 CG ASP A 27 -2.610 -8.877 0.504 1.00 0.00 C ATOM 410 OD1 ASP A 27 -3.227 -9.764 -0.114 1.00 0.00 O ATOM 411 OD2 ASP A 27 -1.775 -9.133 1.391 1.00 0.00 O ATOM 0 H ASP A 27 -3.065 -5.308 1.462 1.00 0.00 H new ATOM 0 HA ASP A 27 -4.986 -6.981 0.059 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -2.952 -7.314 -0.903 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -2.067 -6.817 0.526 1.00 0.00 H new ATOM 416 N HIS A 28 -5.707 -8.516 1.825 1.00 0.00 N ATOM 417 CA HIS A 28 -6.232 -9.353 2.892 1.00 0.00 C ATOM 418 C HIS A 28 -5.800 -10.808 2.723 1.00 0.00 C ATOM 419 O HIS A 28 -6.309 -11.691 3.412 1.00 0.00 O ATOM 420 CB HIS A 28 -7.761 -9.267 2.932 1.00 0.00 C ATOM 421 CG HIS A 28 -8.286 -7.973 3.484 1.00 0.00 C ATOM 422 ND1 HIS A 28 -8.095 -7.574 4.790 1.00 0.00 N ATOM 423 CD2 HIS A 28 -9.009 -6.987 2.897 1.00 0.00 C ATOM 424 CE1 HIS A 28 -8.680 -6.405 4.982 1.00 0.00 C ATOM 425 NE2 HIS A 28 -9.244 -6.026 3.850 1.00 0.00 N ATOM 0 H HIS A 28 -6.254 -8.535 0.964 1.00 0.00 H new ATOM 0 HA HIS A 28 -5.825 -8.984 3.833 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -8.149 -9.403 1.922 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -8.145 -10.090 3.535 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -9.339 -6.962 1.869 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -8.694 -5.852 5.910 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -9.768 -5.162 3.707 1.00 0.00 H new ATOM 434 N ASN A 29 -4.871 -11.064 1.809 1.00 0.00 N ATOM 435 CA ASN A 29 -4.377 -12.408 1.597 1.00 0.00 C ATOM 436 C ASN A 29 -3.124 -12.637 2.425 1.00 0.00 C ATOM 437 O ASN A 29 -2.983 -13.659 3.093 1.00 0.00 O ATOM 438 CB ASN A 29 -4.052 -12.640 0.121 1.00 0.00 C ATOM 439 CG ASN A 29 -5.213 -12.344 -0.808 1.00 0.00 C ATOM 440 OD1 ASN A 29 -6.102 -13.174 -1.003 1.00 0.00 O ATOM 441 ND2 ASN A 29 -5.204 -11.161 -1.406 1.00 0.00 N ATOM 0 H ASN A 29 -4.449 -10.357 1.207 1.00 0.00 H new ATOM 0 HA ASN A 29 -5.155 -13.108 1.903 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -3.204 -12.014 -0.159 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -3.742 -13.676 -0.016 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -5.951 -10.911 -2.054 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -4.450 -10.500 -1.218 1.00 0.00 H new ATOM 448 N THR A 30 -2.215 -11.670 2.379 1.00 0.00 N ATOM 449 CA THR A 30 -0.935 -11.804 3.047 1.00 0.00 C ATOM 450 C THR A 30 -0.677 -10.633 4.000 1.00 0.00 C ATOM 451 O THR A 30 0.460 -10.395 4.411 1.00 0.00 O ATOM 452 CB THR A 30 0.203 -11.918 2.012 1.00 0.00 C ATOM 453 OG1 THR A 30 0.153 -10.824 1.085 1.00 0.00 O ATOM 454 CG2 THR A 30 0.081 -13.218 1.238 1.00 0.00 C ATOM 0 H THR A 30 -2.345 -10.787 1.885 1.00 0.00 H new ATOM 0 HA THR A 30 -0.962 -12.717 3.641 1.00 0.00 H new ATOM 0 HB THR A 30 1.150 -11.896 2.551 1.00 0.00 H new ATOM 0 HG1 THR A 30 -0.714 -10.374 1.157 1.00 0.00 H new ATOM 0 HG21 THR A 30 0.890 -13.286 0.511 1.00 0.00 H new ATOM 0 HG22 THR A 30 0.142 -14.059 1.928 1.00 0.00 H new ATOM 0 HG23 THR A 30 -0.877 -13.244 0.718 1.00 0.00 H new ATOM 462 N LYS A 31 -1.756 -9.933 4.359 1.00 0.00 N ATOM 463 CA LYS A 31 -1.711 -8.819 5.317 1.00 0.00 C ATOM 464 C LYS A 31 -0.695 -7.756 4.905 1.00 0.00 C ATOM 465 O LYS A 31 0.230 -7.446 5.657 1.00 0.00 O ATOM 466 CB LYS A 31 -1.385 -9.309 6.739 1.00 0.00 C ATOM 467 CG LYS A 31 -1.826 -10.736 7.037 1.00 0.00 C ATOM 468 CD LYS A 31 -0.764 -11.490 7.823 1.00 0.00 C ATOM 469 CE LYS A 31 0.026 -12.439 6.933 1.00 0.00 C ATOM 470 NZ LYS A 31 1.348 -11.874 6.552 1.00 0.00 N ATOM 0 H LYS A 31 -2.690 -10.121 3.994 1.00 0.00 H new ATOM 0 HA LYS A 31 -2.705 -8.372 5.314 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -0.309 -9.235 6.896 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -1.859 -8.639 7.457 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -2.758 -10.720 7.603 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -2.029 -11.259 6.102 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -0.084 -10.778 8.291 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -1.238 -12.054 8.627 1.00 0.00 H new ATOM 0 HE2 LYS A 31 0.172 -13.386 7.453 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -0.549 -12.655 6.033 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 1.963 -12.636 6.201 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 1.219 -11.162 5.805 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 1.788 -11.429 7.383 1.00 0.00 H new ATOM 484 N THR A 32 -0.866 -7.193 3.724 1.00 0.00 N ATOM 485 CA THR A 32 0.047 -6.168 3.242 1.00 0.00 C ATOM 486 C THR A 32 -0.686 -4.860 2.969 1.00 0.00 C ATOM 487 O THR A 32 -1.856 -4.858 2.603 1.00 0.00 O ATOM 488 CB THR A 32 0.767 -6.620 1.961 1.00 0.00 C ATOM 489 OG1 THR A 32 0.668 -8.043 1.820 1.00 0.00 O ATOM 490 CG2 THR A 32 2.230 -6.212 1.990 1.00 0.00 C ATOM 0 H THR A 32 -1.624 -7.425 3.082 1.00 0.00 H new ATOM 0 HA THR A 32 0.785 -6.006 4.027 1.00 0.00 H new ATOM 0 HB THR A 32 0.287 -6.135 1.111 1.00 0.00 H new ATOM 0 HG1 THR A 32 -0.242 -8.282 1.547 1.00 0.00 H new ATOM 0 HG21 THR A 32 2.718 -6.543 1.073 1.00 0.00 H new ATOM 0 HG22 THR A 32 2.304 -5.127 2.069 1.00 0.00 H new ATOM 0 HG23 THR A 32 2.719 -6.673 2.848 1.00 0.00 H new ATOM 498 N THR A 33 0.005 -3.750 3.161 1.00 0.00 N ATOM 499 CA THR A 33 -0.566 -2.437 2.908 1.00 0.00 C ATOM 500 C THR A 33 0.335 -1.643 1.970 1.00 0.00 C ATOM 501 O THR A 33 1.369 -1.124 2.391 1.00 0.00 O ATOM 502 CB THR A 33 -0.751 -1.656 4.223 1.00 0.00 C ATOM 503 OG1 THR A 33 -0.337 -2.467 5.330 1.00 0.00 O ATOM 504 CG2 THR A 33 -2.199 -1.239 4.410 1.00 0.00 C ATOM 0 H THR A 33 0.969 -3.732 3.494 1.00 0.00 H new ATOM 0 HA THR A 33 -1.542 -2.578 2.443 1.00 0.00 H new ATOM 0 HB THR A 33 -0.137 -0.757 4.176 1.00 0.00 H new ATOM 0 HG1 THR A 33 -0.454 -1.966 6.164 1.00 0.00 H new ATOM 0 HG21 THR A 33 -2.301 -0.690 5.346 1.00 0.00 H new ATOM 0 HG22 THR A 33 -2.504 -0.602 3.580 1.00 0.00 H new ATOM 0 HG23 THR A 33 -2.832 -2.126 4.439 1.00 0.00 H new ATOM 512 N THR A 34 -0.040 -1.565 0.701 1.00 0.00 N ATOM 513 CA THR A 34 0.785 -0.883 -0.282 1.00 0.00 C ATOM 514 C THR A 34 0.005 0.226 -0.989 1.00 0.00 C ATOM 515 O THR A 34 -1.211 0.143 -1.143 1.00 0.00 O ATOM 516 CB THR A 34 1.370 -1.878 -1.311 1.00 0.00 C ATOM 517 OG1 THR A 34 2.582 -1.345 -1.858 1.00 0.00 O ATOM 518 CG2 THR A 34 0.383 -2.186 -2.431 1.00 0.00 C ATOM 0 H THR A 34 -0.904 -1.963 0.331 1.00 0.00 H new ATOM 0 HA THR A 34 1.615 -0.423 0.254 1.00 0.00 H new ATOM 0 HB THR A 34 1.577 -2.814 -0.792 1.00 0.00 H new ATOM 0 HG1 THR A 34 2.682 -1.645 -2.786 1.00 0.00 H new ATOM 0 HG21 THR A 34 0.835 -2.889 -3.131 1.00 0.00 H new ATOM 0 HG22 THR A 34 -0.521 -2.625 -2.009 1.00 0.00 H new ATOM 0 HG23 THR A 34 0.128 -1.265 -2.955 1.00 0.00 H new ATOM 526 N TRP A 35 0.714 1.269 -1.398 1.00 0.00 N ATOM 527 CA TRP A 35 0.099 2.396 -2.084 1.00 0.00 C ATOM 528 C TRP A 35 0.133 2.185 -3.591 1.00 0.00 C ATOM 529 O TRP A 35 -0.631 2.792 -4.338 1.00 0.00 O ATOM 530 CB TRP A 35 0.836 3.690 -1.745 1.00 0.00 C ATOM 531 CG TRP A 35 1.194 3.831 -0.297 1.00 0.00 C ATOM 532 CD1 TRP A 35 2.314 3.351 0.320 1.00 0.00 C ATOM 533 CD2 TRP A 35 0.437 4.507 0.713 1.00 0.00 C ATOM 534 NE1 TRP A 35 2.296 3.682 1.651 1.00 0.00 N ATOM 535 CE2 TRP A 35 1.155 4.393 1.917 1.00 0.00 C ATOM 536 CE3 TRP A 35 -0.780 5.194 0.718 1.00 0.00 C ATOM 537 CZ2 TRP A 35 0.696 4.946 3.110 1.00 0.00 C ATOM 538 CZ3 TRP A 35 -1.231 5.742 1.899 1.00 0.00 C ATOM 539 CH2 TRP A 35 -0.497 5.616 3.079 1.00 0.00 C ATOM 0 H TRP A 35 1.721 1.358 -1.265 1.00 0.00 H new ATOM 0 HA TRP A 35 -0.937 2.469 -1.752 1.00 0.00 H new ATOM 0 HB2 TRP A 35 1.748 3.742 -2.340 1.00 0.00 H new ATOM 0 HB3 TRP A 35 0.215 4.536 -2.038 1.00 0.00 H new ATOM 0 HD1 TRP A 35 3.099 2.793 -0.169 1.00 0.00 H new ATOM 0 HE1 TRP A 35 3.015 3.438 2.332 1.00 0.00 H new ATOM 0 HE3 TRP A 35 -1.358 5.294 -0.189 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 1.261 4.850 4.026 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 -2.168 6.278 1.912 1.00 0.00 H new ATOM 0 HH2 TRP A 35 -0.879 6.057 3.988 1.00 0.00 H new ATOM 550 N GLU A 36 1.035 1.325 -4.027 1.00 0.00 N ATOM 551 CA GLU A 36 1.238 1.089 -5.447 1.00 0.00 C ATOM 552 C GLU A 36 0.272 0.032 -5.955 1.00 0.00 C ATOM 553 O GLU A 36 0.289 -1.111 -5.496 1.00 0.00 O ATOM 554 CB GLU A 36 2.682 0.664 -5.734 1.00 0.00 C ATOM 555 CG GLU A 36 3.654 0.932 -4.592 1.00 0.00 C ATOM 556 CD GLU A 36 4.413 -0.312 -4.179 1.00 0.00 C ATOM 557 OE1 GLU A 36 3.852 -1.424 -4.289 1.00 0.00 O ATOM 558 OE2 GLU A 36 5.576 -0.186 -3.744 1.00 0.00 O ATOM 0 H GLU A 36 1.641 0.776 -3.417 1.00 0.00 H new ATOM 0 HA GLU A 36 1.045 2.024 -5.972 1.00 0.00 H new ATOM 0 HB2 GLU A 36 2.696 -0.401 -5.965 1.00 0.00 H new ATOM 0 HB3 GLU A 36 3.032 1.187 -6.624 1.00 0.00 H new ATOM 0 HG2 GLU A 36 4.362 1.703 -4.894 1.00 0.00 H new ATOM 0 HG3 GLU A 36 3.105 1.321 -3.735 1.00 0.00 H new ATOM 565 N ASP A 37 -0.574 0.429 -6.894 1.00 0.00 N ATOM 566 CA ASP A 37 -1.562 -0.472 -7.479 1.00 0.00 C ATOM 567 C ASP A 37 -0.879 -1.600 -8.244 1.00 0.00 C ATOM 568 O ASP A 37 -0.170 -1.356 -9.223 1.00 0.00 O ATOM 569 CB ASP A 37 -2.500 0.309 -8.408 1.00 0.00 C ATOM 570 CG ASP A 37 -3.755 -0.461 -8.781 1.00 0.00 C ATOM 571 OD1 ASP A 37 -3.663 -1.668 -9.083 1.00 0.00 O ATOM 572 OD2 ASP A 37 -4.842 0.150 -8.786 1.00 0.00 O ATOM 0 H ASP A 37 -0.597 1.376 -7.271 1.00 0.00 H new ATOM 0 HA ASP A 37 -2.148 -0.913 -6.673 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -2.786 1.243 -7.923 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -1.961 0.574 -9.318 1.00 0.00 H new ATOM 577 N PRO A 38 -1.091 -2.853 -7.804 1.00 0.00 N ATOM 578 CA PRO A 38 -0.480 -4.031 -8.427 1.00 0.00 C ATOM 579 C PRO A 38 -0.911 -4.228 -9.880 1.00 0.00 C ATOM 580 O PRO A 38 -0.261 -4.957 -10.631 1.00 0.00 O ATOM 581 CB PRO A 38 -0.966 -5.203 -7.562 1.00 0.00 C ATOM 582 CG PRO A 38 -2.156 -4.688 -6.827 1.00 0.00 C ATOM 583 CD PRO A 38 -1.937 -3.212 -6.652 1.00 0.00 C ATOM 0 HA PRO A 38 0.605 -3.936 -8.467 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -1.227 -6.064 -8.178 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -0.189 -5.530 -6.871 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -3.072 -4.882 -7.385 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -2.261 -5.183 -5.861 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -2.878 -2.663 -6.658 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -1.444 -2.988 -5.706 1.00 0.00 H new ATOM 591 N ARG A 39 -2.001 -3.584 -10.281 1.00 0.00 N ATOM 592 CA ARG A 39 -2.478 -3.686 -11.655 1.00 0.00 C ATOM 593 C ARG A 39 -1.744 -2.705 -12.559 1.00 0.00 C ATOM 594 O ARG A 39 -1.718 -2.870 -13.778 1.00 0.00 O ATOM 595 CB ARG A 39 -3.981 -3.431 -11.727 1.00 0.00 C ATOM 596 CG ARG A 39 -4.786 -4.286 -10.768 1.00 0.00 C ATOM 597 CD ARG A 39 -6.180 -3.727 -10.575 1.00 0.00 C ATOM 598 NE ARG A 39 -6.163 -2.311 -10.216 1.00 0.00 N ATOM 599 CZ ARG A 39 -7.098 -1.442 -10.589 1.00 0.00 C ATOM 600 NH1 ARG A 39 -8.074 -1.821 -11.401 1.00 0.00 N ATOM 601 NH2 ARG A 39 -7.035 -0.185 -10.180 1.00 0.00 N ATOM 0 H ARG A 39 -2.569 -2.989 -9.678 1.00 0.00 H new ATOM 0 HA ARG A 39 -2.276 -4.699 -12.002 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -4.174 -2.380 -11.513 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -4.325 -3.618 -12.744 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -4.849 -5.305 -11.150 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -4.276 -4.338 -9.806 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -6.753 -3.860 -11.493 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -6.691 -4.292 -9.795 1.00 0.00 H new ATOM 0 HE ARG A 39 -5.389 -1.969 -9.646 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -8.110 -2.782 -11.742 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -8.790 -1.152 -11.685 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -6.269 0.118 -9.578 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -7.752 0.481 -10.466 1.00 0.00 H new ATOM 615 N LEU A 40 -1.154 -1.681 -11.955 1.00 0.00 N ATOM 616 CA LEU A 40 -0.375 -0.702 -12.702 1.00 0.00 C ATOM 617 C LEU A 40 1.008 -1.261 -12.994 1.00 0.00 C ATOM 618 O LEU A 40 1.573 -1.022 -14.064 1.00 0.00 O ATOM 619 CB LEU A 40 -0.259 0.608 -11.918 1.00 0.00 C ATOM 620 CG LEU A 40 -1.548 1.426 -11.822 1.00 0.00 C ATOM 621 CD1 LEU A 40 -1.361 2.604 -10.884 1.00 0.00 C ATOM 622 CD2 LEU A 40 -1.974 1.907 -13.194 1.00 0.00 C ATOM 0 H LEU A 40 -1.200 -1.507 -10.951 1.00 0.00 H new ATOM 0 HA LEU A 40 -0.885 -0.494 -13.643 1.00 0.00 H new ATOM 0 HB2 LEU A 40 0.083 0.380 -10.909 1.00 0.00 H new ATOM 0 HB3 LEU A 40 0.510 1.225 -12.384 1.00 0.00 H new ATOM 0 HG LEU A 40 -2.333 0.785 -11.421 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -2.288 3.175 -10.828 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -1.098 2.240 -9.891 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -0.563 3.244 -11.259 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -2.893 2.487 -13.107 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -1.189 2.532 -13.620 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -2.147 1.049 -13.843 1.00 0.00 H new ATOM 634 N LYS A 41 1.531 -2.012 -12.025 1.00 0.00 N ATOM 635 CA LYS A 41 2.820 -2.685 -12.152 1.00 0.00 C ATOM 636 C LYS A 41 3.961 -1.682 -12.262 1.00 0.00 C ATOM 637 O LYS A 41 5.077 -2.094 -12.636 1.00 0.00 O ATOM 638 CB LYS A 41 2.822 -3.630 -13.357 1.00 0.00 C ATOM 639 CG LYS A 41 2.314 -5.026 -13.033 1.00 0.00 C ATOM 640 CD LYS A 41 1.543 -5.623 -14.198 1.00 0.00 C ATOM 641 CE LYS A 41 0.059 -5.741 -13.888 1.00 0.00 C ATOM 642 NZ LYS A 41 -0.203 -6.660 -12.745 1.00 0.00 N ATOM 643 OXT LYS A 41 3.746 -0.491 -11.953 1.00 0.00 O ATOM 0 H LYS A 41 1.070 -2.170 -11.129 1.00 0.00 H new ATOM 0 HA LYS A 41 2.975 -3.273 -11.248 1.00 0.00 H new ATOM 0 HB2 LYS A 41 2.204 -3.201 -14.146 1.00 0.00 H new ATOM 0 HB3 LYS A 41 3.836 -3.703 -13.750 1.00 0.00 H new ATOM 0 HG2 LYS A 41 3.156 -5.672 -12.784 1.00 0.00 H new ATOM 0 HG3 LYS A 41 1.672 -4.985 -12.153 1.00 0.00 H new ATOM 0 HD2 LYS A 41 1.682 -5.002 -15.083 1.00 0.00 H new ATOM 0 HD3 LYS A 41 1.945 -6.608 -14.434 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -0.343 -4.754 -13.659 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -0.468 -6.102 -14.771 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -0.994 -7.292 -12.982 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 0.648 -7.227 -12.553 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -0.446 -6.103 -11.901 1.00 0.00 H new TER 657 LYS A 41