USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 320 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 1 MET CE :methyl 163:sc= -1.39! (180deg=-1.67) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.141 USER MOD Single : A 9 SER OG : rot 180:sc= 0.0145 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 89:sc= 1.35 USER MOD Single : A 25 THR OG1 : rot 162:sc= 1.38 USER MOD Single : A 30 LYS NZ :NH3+ 170:sc= 2.4 (180deg=2.13) USER MOD Single : A 34 SER OG : rot 4:sc= 0.745 USER MOD Single : A 36 SER OG : rot 180:sc= 0.0415 USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -17.115 7.102 -0.926 1.00 0.00 N ATOM 2 CA MET A 1 -15.918 6.667 -1.687 1.00 0.00 C ATOM 3 C MET A 1 -16.299 5.563 -2.659 1.00 0.00 C ATOM 4 O MET A 1 -16.690 4.476 -2.241 1.00 0.00 O ATOM 5 CB MET A 1 -14.837 6.163 -0.726 1.00 0.00 C ATOM 6 CG MET A 1 -13.501 5.882 -1.397 1.00 0.00 C ATOM 7 SD MET A 1 -12.394 4.912 -0.354 1.00 0.00 S ATOM 8 CE MET A 1 -10.838 5.125 -1.217 1.00 0.00 C ATOM 0 H1 MET A 1 -16.849 7.857 -0.262 1.00 0.00 H new ATOM 0 H2 MET A 1 -17.835 7.459 -1.586 1.00 0.00 H new ATOM 0 H3 MET A 1 -17.501 6.295 -0.395 1.00 0.00 H new ATOM 0 HA MET A 1 -15.526 7.517 -2.245 1.00 0.00 H new ATOM 0 HB2 MET A 1 -14.689 6.903 0.060 1.00 0.00 H new ATOM 0 HB3 MET A 1 -15.189 5.251 -0.243 1.00 0.00 H new ATOM 0 HG2 MET A 1 -13.673 5.350 -2.332 1.00 0.00 H new ATOM 0 HG3 MET A 1 -13.020 6.827 -1.652 1.00 0.00 H new ATOM 0 HE1 MET A 1 -10.015 4.851 -0.557 1.00 0.00 H new ATOM 0 HE2 MET A 1 -10.822 4.487 -2.101 1.00 0.00 H new ATOM 0 HE3 MET A 1 -10.729 6.166 -1.520 1.00 0.00 H new ATOM 20 N THR A 2 -16.201 5.856 -3.949 1.00 0.00 N ATOM 21 CA THR A 2 -16.539 4.893 -4.989 1.00 0.00 C ATOM 22 C THR A 2 -15.565 3.704 -5.021 1.00 0.00 C ATOM 23 O THR A 2 -16.002 2.560 -4.945 1.00 0.00 O ATOM 24 CB THR A 2 -16.585 5.576 -6.366 1.00 0.00 C ATOM 25 OG1 THR A 2 -16.568 7.003 -6.191 1.00 0.00 O ATOM 26 CG2 THR A 2 -17.835 5.167 -7.132 1.00 0.00 C ATOM 0 H THR A 2 -15.888 6.760 -4.302 1.00 0.00 H new ATOM 0 HA THR A 2 -17.527 4.501 -4.749 1.00 0.00 H new ATOM 0 HB THR A 2 -15.713 5.263 -6.941 1.00 0.00 H new ATOM 0 HG1 THR A 2 -16.596 7.440 -7.068 1.00 0.00 H new ATOM 0 HG21 THR A 2 -17.845 5.663 -8.103 1.00 0.00 H new ATOM 0 HG22 THR A 2 -17.836 4.087 -7.276 1.00 0.00 H new ATOM 0 HG23 THR A 2 -18.720 5.458 -6.566 1.00 0.00 H new ATOM 34 N PRO A 3 -14.235 3.943 -5.139 1.00 0.00 N ATOM 35 CA PRO A 3 -13.252 2.854 -5.165 1.00 0.00 C ATOM 36 C PRO A 3 -13.335 1.984 -3.913 1.00 0.00 C ATOM 37 O PRO A 3 -13.298 2.487 -2.783 1.00 0.00 O ATOM 38 CB PRO A 3 -11.898 3.567 -5.243 1.00 0.00 C ATOM 39 CG PRO A 3 -12.169 4.982 -4.862 1.00 0.00 C ATOM 40 CD PRO A 3 -13.585 5.259 -5.274 1.00 0.00 C ATOM 0 HA PRO A 3 -13.421 2.176 -6.001 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -11.175 3.110 -4.567 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -11.479 3.505 -6.247 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -12.039 5.129 -3.790 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -11.478 5.660 -5.363 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -14.052 6.007 -4.634 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -13.642 5.634 -6.296 1.00 0.00 H new ATOM 48 N PHE A 4 -13.444 0.681 -4.119 1.00 0.00 N ATOM 49 CA PHE A 4 -13.559 -0.267 -3.022 1.00 0.00 C ATOM 50 C PHE A 4 -12.189 -0.724 -2.531 1.00 0.00 C ATOM 51 O PHE A 4 -11.836 -1.895 -2.634 1.00 0.00 O ATOM 52 CB PHE A 4 -14.402 -1.469 -3.449 1.00 0.00 C ATOM 53 CG PHE A 4 -15.802 -1.100 -3.854 1.00 0.00 C ATOM 54 CD1 PHE A 4 -16.740 -0.738 -2.901 1.00 0.00 C ATOM 55 CD2 PHE A 4 -16.177 -1.110 -5.189 1.00 0.00 C ATOM 56 CE1 PHE A 4 -18.027 -0.394 -3.270 1.00 0.00 C ATOM 57 CE2 PHE A 4 -17.463 -0.768 -5.563 1.00 0.00 C ATOM 58 CZ PHE A 4 -18.388 -0.408 -4.602 1.00 0.00 C ATOM 0 H PHE A 4 -13.455 0.253 -5.045 1.00 0.00 H new ATOM 0 HA PHE A 4 -14.055 0.238 -2.193 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -13.911 -1.971 -4.282 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -14.445 -2.184 -2.627 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -16.462 -0.724 -1.857 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -15.457 -1.388 -5.944 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -18.749 -0.115 -2.517 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -17.744 -0.782 -6.606 1.00 0.00 H new ATOM 0 HZ PHE A 4 -19.392 -0.138 -4.893 1.00 0.00 H new ATOM 68 N TRP A 5 -11.424 0.215 -1.993 1.00 0.00 N ATOM 69 CA TRP A 5 -10.098 -0.084 -1.460 1.00 0.00 C ATOM 70 C TRP A 5 -10.204 -0.565 -0.013 1.00 0.00 C ATOM 71 O TRP A 5 -9.226 -0.549 0.738 1.00 0.00 O ATOM 72 CB TRP A 5 -9.200 1.155 -1.526 1.00 0.00 C ATOM 73 CG TRP A 5 -8.867 1.597 -2.920 1.00 0.00 C ATOM 74 CD1 TRP A 5 -9.059 2.841 -3.447 1.00 0.00 C ATOM 75 CD2 TRP A 5 -8.277 0.807 -3.960 1.00 0.00 C ATOM 76 NE1 TRP A 5 -8.628 2.872 -4.751 1.00 0.00 N ATOM 77 CE2 TRP A 5 -8.144 1.638 -5.089 1.00 0.00 C ATOM 78 CE3 TRP A 5 -7.848 -0.519 -4.048 1.00 0.00 C ATOM 79 CZ2 TRP A 5 -7.602 1.183 -6.289 1.00 0.00 C ATOM 80 CZ3 TRP A 5 -7.309 -0.969 -5.239 1.00 0.00 C ATOM 81 CH2 TRP A 5 -7.191 -0.120 -6.345 1.00 0.00 C ATOM 0 H TRP A 5 -11.698 1.194 -1.913 1.00 0.00 H new ATOM 0 HA TRP A 5 -9.656 -0.873 -2.068 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -9.692 1.976 -1.004 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -8.273 0.948 -0.991 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -9.487 3.679 -2.917 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -8.663 3.684 -5.367 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -7.936 -1.182 -3.200 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -7.510 1.836 -7.144 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -6.974 -1.993 -5.317 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -6.767 -0.502 -7.262 1.00 0.00 H new ATOM 92 N ARG A 6 -11.407 -0.980 0.373 1.00 0.00 N ATOM 93 CA ARG A 6 -11.676 -1.459 1.722 1.00 0.00 C ATOM 94 C ARG A 6 -12.622 -2.649 1.660 1.00 0.00 C ATOM 95 O ARG A 6 -13.499 -2.696 0.800 1.00 0.00 O ATOM 96 CB ARG A 6 -12.319 -0.359 2.579 1.00 0.00 C ATOM 97 CG ARG A 6 -11.660 1.007 2.457 1.00 0.00 C ATOM 98 CD ARG A 6 -12.698 2.111 2.323 1.00 0.00 C ATOM 99 NE ARG A 6 -13.251 2.192 0.967 1.00 0.00 N ATOM 100 CZ ARG A 6 -14.472 1.770 0.623 1.00 0.00 C ATOM 101 NH1 ARG A 6 -15.277 1.235 1.535 1.00 0.00 N ATOM 102 NH2 ARG A 6 -14.887 1.891 -0.634 1.00 0.00 N ATOM 0 H ARG A 6 -12.221 -0.993 -0.241 1.00 0.00 H new ATOM 0 HA ARG A 6 -10.728 -1.750 2.175 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -13.369 -0.267 2.301 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -12.292 -0.669 3.624 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -11.039 1.193 3.333 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -11.000 1.019 1.590 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -13.506 1.935 3.033 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -12.245 3.067 2.586 1.00 0.00 H new ATOM 0 HE ARG A 6 -12.665 2.598 0.237 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -14.964 1.145 2.502 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -16.208 0.914 1.268 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -14.274 2.306 -1.336 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -15.819 1.569 -0.897 1.00 0.00 H new ATOM 116 N GLY A 7 -12.451 -3.594 2.574 1.00 0.00 N ATOM 117 CA GLY A 7 -13.314 -4.761 2.600 1.00 0.00 C ATOM 118 C GLY A 7 -12.763 -5.910 1.784 1.00 0.00 C ATOM 119 O GLY A 7 -13.502 -6.593 1.077 1.00 0.00 O ATOM 0 H GLY A 7 -11.732 -3.575 3.297 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -13.450 -5.085 3.632 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -14.298 -4.489 2.219 1.00 0.00 H new ATOM 123 N VAL A 8 -11.461 -6.127 1.882 1.00 0.00 N ATOM 124 CA VAL A 8 -10.813 -7.199 1.148 1.00 0.00 C ATOM 125 C VAL A 8 -10.271 -8.252 2.105 1.00 0.00 C ATOM 126 O VAL A 8 -10.141 -8.002 3.302 1.00 0.00 O ATOM 127 CB VAL A 8 -9.669 -6.669 0.260 1.00 0.00 C ATOM 128 CG1 VAL A 8 -10.234 -6.030 -0.999 1.00 0.00 C ATOM 129 CG2 VAL A 8 -8.800 -5.678 1.023 1.00 0.00 C ATOM 0 H VAL A 8 -10.832 -5.573 2.464 1.00 0.00 H new ATOM 0 HA VAL A 8 -11.566 -7.651 0.502 1.00 0.00 H new ATOM 0 HB VAL A 8 -9.040 -7.511 -0.028 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -9.416 -5.660 -1.617 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -10.805 -6.771 -1.558 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -10.886 -5.201 -0.725 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -8.001 -5.320 0.374 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -9.409 -4.835 1.348 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -8.367 -6.169 1.894 1.00 0.00 H new ATOM 139 N SER A 9 -9.948 -9.424 1.571 1.00 0.00 N ATOM 140 CA SER A 9 -9.432 -10.527 2.376 1.00 0.00 C ATOM 141 C SER A 9 -7.952 -10.356 2.691 1.00 0.00 C ATOM 142 O SER A 9 -7.303 -11.244 3.245 1.00 0.00 O ATOM 143 CB SER A 9 -9.665 -11.841 1.642 1.00 0.00 C ATOM 144 OG SER A 9 -10.845 -11.773 0.857 1.00 0.00 O ATOM 0 H SER A 9 -10.035 -9.637 0.577 1.00 0.00 H new ATOM 0 HA SER A 9 -9.967 -10.533 3.326 1.00 0.00 H new ATOM 0 HB2 SER A 9 -8.810 -12.064 1.004 1.00 0.00 H new ATOM 0 HB3 SER A 9 -9.747 -12.656 2.361 1.00 0.00 H new ATOM 0 HG SER A 9 -10.978 -12.625 0.391 1.00 0.00 H new ATOM 150 N LEU A 10 -7.437 -9.204 2.344 1.00 0.00 N ATOM 151 CA LEU A 10 -6.050 -8.878 2.580 1.00 0.00 C ATOM 152 C LEU A 10 -5.954 -7.499 3.203 1.00 0.00 C ATOM 153 O LEU A 10 -6.892 -7.043 3.854 1.00 0.00 O ATOM 154 CB LEU A 10 -5.199 -9.010 1.300 1.00 0.00 C ATOM 155 CG LEU A 10 -5.550 -8.101 0.117 1.00 0.00 C ATOM 156 CD1 LEU A 10 -4.425 -8.141 -0.902 1.00 0.00 C ATOM 157 CD2 LEU A 10 -6.853 -8.527 -0.540 1.00 0.00 C ATOM 0 H LEU A 10 -7.968 -8.462 1.888 1.00 0.00 H new ATOM 0 HA LEU A 10 -5.633 -9.600 3.282 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.159 -8.826 1.568 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -5.262 -10.044 0.960 1.00 0.00 H new ATOM 0 HG LEU A 10 -5.677 -7.085 0.491 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -4.674 -7.495 -1.744 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -3.502 -7.794 -0.438 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.291 -9.163 -1.256 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -7.074 -7.862 -1.375 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -6.759 -9.550 -0.905 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -7.662 -8.475 0.189 1.00 0.00 H new ATOM 169 N ARG A 11 -4.838 -6.844 3.018 1.00 0.00 N ATOM 170 CA ARG A 11 -4.627 -5.535 3.617 1.00 0.00 C ATOM 171 C ARG A 11 -5.083 -4.410 2.703 1.00 0.00 C ATOM 172 O ARG A 11 -4.684 -4.336 1.544 1.00 0.00 O ATOM 173 CB ARG A 11 -3.156 -5.337 3.986 1.00 0.00 C ATOM 174 CG ARG A 11 -2.789 -5.854 5.370 1.00 0.00 C ATOM 175 CD ARG A 11 -2.398 -7.324 5.348 1.00 0.00 C ATOM 176 NE ARG A 11 -3.564 -8.212 5.341 1.00 0.00 N ATOM 177 CZ ARG A 11 -3.494 -9.533 5.173 1.00 0.00 C ATOM 178 NH1 ARG A 11 -2.312 -10.126 5.042 1.00 0.00 N ATOM 179 NH2 ARG A 11 -4.607 -10.263 5.144 1.00 0.00 N ATOM 0 H ARG A 11 -4.057 -7.188 2.459 1.00 0.00 H new ATOM 0 HA ARG A 11 -5.233 -5.500 4.522 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.535 -5.841 3.245 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.918 -4.275 3.932 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -1.963 -5.266 5.769 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -3.634 -5.714 6.044 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -1.789 -7.522 4.466 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -1.781 -7.546 6.218 1.00 0.00 H new ATOM 0 HE ARG A 11 -4.485 -7.794 5.473 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -1.457 -9.571 5.070 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -2.260 -11.137 4.914 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -5.516 -9.812 5.250 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -4.551 -11.273 5.015 1.00 0.00 H new ATOM 193 N PRO A 12 -5.954 -3.532 3.217 1.00 0.00 N ATOM 194 CA PRO A 12 -6.442 -2.379 2.469 1.00 0.00 C ATOM 195 C PRO A 12 -5.393 -1.268 2.437 1.00 0.00 C ATOM 196 O PRO A 12 -4.278 -1.457 2.914 1.00 0.00 O ATOM 197 CB PRO A 12 -7.675 -1.943 3.261 1.00 0.00 C ATOM 198 CG PRO A 12 -7.396 -2.370 4.660 1.00 0.00 C ATOM 199 CD PRO A 12 -6.541 -3.607 4.567 1.00 0.00 C ATOM 0 HA PRO A 12 -6.663 -2.608 1.427 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.825 -0.865 3.198 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.580 -2.414 2.876 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.881 -1.583 5.210 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.323 -2.578 5.194 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.770 -3.619 5.338 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.134 -4.513 4.695 1.00 0.00 H new ATOM 207 N ILE A 13 -5.751 -0.115 1.893 1.00 0.00 N ATOM 208 CA ILE A 13 -4.818 1.009 1.797 1.00 0.00 C ATOM 209 C ILE A 13 -4.338 1.466 3.164 1.00 0.00 C ATOM 210 O ILE A 13 -3.141 1.483 3.439 1.00 0.00 O ATOM 211 CB ILE A 13 -5.466 2.210 1.090 1.00 0.00 C ATOM 212 CG1 ILE A 13 -6.167 1.762 -0.189 1.00 0.00 C ATOM 213 CG2 ILE A 13 -4.431 3.286 0.796 1.00 0.00 C ATOM 214 CD1 ILE A 13 -5.226 1.423 -1.328 1.00 0.00 C ATOM 0 H ILE A 13 -6.678 0.072 1.510 1.00 0.00 H new ATOM 0 HA ILE A 13 -3.967 0.649 1.218 1.00 0.00 H new ATOM 0 HB ILE A 13 -6.215 2.639 1.756 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -6.780 0.888 0.033 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -6.844 2.552 -0.515 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -4.912 4.126 0.295 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -3.985 3.627 1.730 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -3.653 2.876 0.151 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -5.805 1.114 -2.198 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -4.630 2.300 -1.581 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -4.565 0.611 -1.025 1.00 0.00 H new ATOM 226 N GLY A 14 -5.279 1.843 4.006 1.00 0.00 N ATOM 227 CA GLY A 14 -4.947 2.308 5.340 1.00 0.00 C ATOM 228 C GLY A 14 -4.542 1.189 6.284 1.00 0.00 C ATOM 229 O GLY A 14 -5.011 1.132 7.419 1.00 0.00 O ATOM 0 H GLY A 14 -6.276 1.837 3.793 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -4.133 3.030 5.273 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.806 2.833 5.758 1.00 0.00 H new ATOM 233 N ALA A 15 -3.675 0.295 5.822 1.00 0.00 N ATOM 234 CA ALA A 15 -3.220 -0.812 6.656 1.00 0.00 C ATOM 235 C ALA A 15 -1.703 -0.976 6.619 1.00 0.00 C ATOM 236 O ALA A 15 -0.994 -0.244 5.922 1.00 0.00 O ATOM 237 CB ALA A 15 -3.881 -2.107 6.223 1.00 0.00 C ATOM 0 H ALA A 15 -3.276 0.314 4.883 1.00 0.00 H new ATOM 0 HA ALA A 15 -3.506 -0.577 7.681 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -3.531 -2.923 6.855 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -4.963 -2.013 6.318 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -3.625 -2.317 5.185 1.00 0.00 H new ATOM 243 N SER A 16 -1.221 -1.946 7.391 1.00 0.00 N ATOM 244 CA SER A 16 0.199 -2.247 7.460 1.00 0.00 C ATOM 245 C SER A 16 0.557 -3.276 6.396 1.00 0.00 C ATOM 246 O SER A 16 -0.329 -3.899 5.816 1.00 0.00 O ATOM 247 CB SER A 16 0.560 -2.765 8.850 1.00 0.00 C ATOM 248 OG SER A 16 0.120 -1.865 9.850 1.00 0.00 O ATOM 0 H SER A 16 -1.803 -2.540 7.982 1.00 0.00 H new ATOM 0 HA SER A 16 0.769 -1.336 7.275 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.105 -3.743 9.008 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.639 -2.900 8.924 1.00 0.00 H new ATOM 0 HG SER A 16 0.359 -2.215 10.733 1.00 0.00 H new ATOM 254 N CYS A 17 1.842 -3.478 6.156 1.00 0.00 N ATOM 255 CA CYS A 17 2.263 -4.410 5.127 1.00 0.00 C ATOM 256 C CYS A 17 3.457 -5.259 5.555 1.00 0.00 C ATOM 257 O CYS A 17 4.139 -4.969 6.541 1.00 0.00 O ATOM 258 CB CYS A 17 2.625 -3.612 3.876 1.00 0.00 C ATOM 259 SG CYS A 17 3.210 -4.594 2.469 1.00 0.00 S ATOM 0 H CYS A 17 2.602 -3.015 6.654 1.00 0.00 H new ATOM 0 HA CYS A 17 1.439 -5.098 4.934 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.749 -3.044 3.562 1.00 0.00 H new ATOM 0 HB3 CYS A 17 3.397 -2.888 4.138 1.00 0.00 H new ATOM 264 N ARG A 18 3.659 -6.329 4.803 1.00 0.00 N ATOM 265 CA ARG A 18 4.768 -7.259 4.992 1.00 0.00 C ATOM 266 C ARG A 18 5.451 -7.485 3.642 1.00 0.00 C ATOM 267 O ARG A 18 6.666 -7.642 3.556 1.00 0.00 O ATOM 268 CB ARG A 18 4.281 -8.609 5.528 1.00 0.00 C ATOM 269 CG ARG A 18 3.490 -8.544 6.824 1.00 0.00 C ATOM 270 CD ARG A 18 2.930 -9.915 7.167 1.00 0.00 C ATOM 271 NE ARG A 18 2.145 -9.920 8.402 1.00 0.00 N ATOM 272 CZ ARG A 18 0.940 -10.486 8.510 1.00 0.00 C ATOM 273 NH1 ARG A 18 0.344 -11.001 7.441 1.00 0.00 N ATOM 274 NH2 ARG A 18 0.324 -10.521 9.688 1.00 0.00 N ATOM 0 H ARG A 18 3.046 -6.583 4.028 1.00 0.00 H new ATOM 0 HA ARG A 18 5.459 -6.830 5.717 1.00 0.00 H new ATOM 0 HB2 ARG A 18 3.661 -9.082 4.766 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.146 -9.254 5.681 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.131 -8.192 7.632 1.00 0.00 H new ATOM 0 HG3 ARG A 18 2.677 -7.825 6.726 1.00 0.00 H new ATOM 0 HD2 ARG A 18 2.305 -10.262 6.344 1.00 0.00 H new ATOM 0 HD3 ARG A 18 3.753 -10.624 7.263 1.00 0.00 H new ATOM 0 HE ARG A 18 2.540 -9.466 9.226 1.00 0.00 H new ATOM 0 HH11 ARG A 18 0.806 -10.965 6.533 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -0.576 -11.432 7.528 1.00 0.00 H new ATOM 0 HH21 ARG A 18 0.772 -10.115 10.510 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -0.596 -10.953 9.770 1.00 0.00 H new ATOM 288 N ASP A 19 4.625 -7.485 2.598 1.00 0.00 N ATOM 289 CA ASP A 19 5.048 -7.681 1.214 1.00 0.00 C ATOM 290 C ASP A 19 4.001 -7.028 0.328 1.00 0.00 C ATOM 291 O ASP A 19 2.854 -6.901 0.756 1.00 0.00 O ATOM 292 CB ASP A 19 5.159 -9.175 0.878 1.00 0.00 C ATOM 293 CG ASP A 19 5.434 -9.431 -0.597 1.00 0.00 C ATOM 294 OD1 ASP A 19 4.459 -9.550 -1.376 1.00 0.00 O ATOM 295 OD2 ASP A 19 6.614 -9.511 -0.978 1.00 0.00 O ATOM 0 H ASP A 19 3.619 -7.345 2.694 1.00 0.00 H new ATOM 0 HA ASP A 19 6.031 -7.237 1.056 1.00 0.00 H new ATOM 0 HB2 ASP A 19 5.957 -9.618 1.474 1.00 0.00 H new ATOM 0 HB3 ASP A 19 4.234 -9.676 1.162 1.00 0.00 H new ATOM 300 N ASP A 20 4.365 -6.619 -0.882 1.00 0.00 N ATOM 301 CA ASP A 20 3.411 -5.959 -1.776 1.00 0.00 C ATOM 302 C ASP A 20 2.111 -6.753 -1.897 1.00 0.00 C ATOM 303 O ASP A 20 1.020 -6.184 -1.845 1.00 0.00 O ATOM 304 CB ASP A 20 3.971 -5.786 -3.187 1.00 0.00 C ATOM 305 CG ASP A 20 5.315 -5.088 -3.254 1.00 0.00 C ATOM 306 OD1 ASP A 20 5.447 -3.993 -2.678 1.00 0.00 O ATOM 307 OD2 ASP A 20 6.224 -5.617 -3.932 1.00 0.00 O ATOM 0 H ASP A 20 5.303 -6.729 -1.267 1.00 0.00 H new ATOM 0 HA ASP A 20 3.221 -4.983 -1.329 1.00 0.00 H new ATOM 0 HB2 ASP A 20 4.064 -6.769 -3.649 1.00 0.00 H new ATOM 0 HB3 ASP A 20 3.253 -5.221 -3.781 1.00 0.00 H new ATOM 312 N SER A 21 2.244 -8.072 -2.018 1.00 0.00 N ATOM 313 CA SER A 21 1.099 -8.968 -2.192 1.00 0.00 C ATOM 314 C SER A 21 0.151 -8.944 -0.995 1.00 0.00 C ATOM 315 O SER A 21 -1.010 -9.336 -1.108 1.00 0.00 O ATOM 316 CB SER A 21 1.599 -10.391 -2.436 1.00 0.00 C ATOM 317 OG SER A 21 2.781 -10.380 -3.224 1.00 0.00 O ATOM 0 H SER A 21 3.145 -8.550 -1.999 1.00 0.00 H new ATOM 0 HA SER A 21 0.532 -8.616 -3.054 1.00 0.00 H new ATOM 0 HB2 SER A 21 1.796 -10.881 -1.482 1.00 0.00 H new ATOM 0 HB3 SER A 21 0.826 -10.972 -2.939 1.00 0.00 H new ATOM 0 HG SER A 21 3.564 -10.319 -2.638 1.00 0.00 H new ATOM 323 N GLU A 22 0.644 -8.487 0.147 1.00 0.00 N ATOM 324 CA GLU A 22 -0.173 -8.412 1.346 1.00 0.00 C ATOM 325 C GLU A 22 -1.158 -7.256 1.240 1.00 0.00 C ATOM 326 O GLU A 22 -2.228 -7.281 1.851 1.00 0.00 O ATOM 327 CB GLU A 22 0.708 -8.249 2.582 1.00 0.00 C ATOM 328 CG GLU A 22 1.302 -9.556 3.076 1.00 0.00 C ATOM 329 CD GLU A 22 0.770 -9.951 4.438 1.00 0.00 C ATOM 330 OE1 GLU A 22 0.141 -9.104 5.104 1.00 0.00 O ATOM 331 OE2 GLU A 22 0.970 -11.108 4.852 1.00 0.00 O ATOM 0 H GLU A 22 1.604 -8.164 0.267 1.00 0.00 H new ATOM 0 HA GLU A 22 -0.735 -9.341 1.443 1.00 0.00 H new ATOM 0 HB2 GLU A 22 1.516 -7.554 2.354 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.119 -7.801 3.382 1.00 0.00 H new ATOM 0 HG2 GLU A 22 1.081 -10.347 2.359 1.00 0.00 H new ATOM 0 HG3 GLU A 22 2.387 -9.464 3.125 1.00 0.00 H new ATOM 338 N CYS A 23 -0.801 -6.257 0.443 1.00 0.00 N ATOM 339 CA CYS A 23 -1.652 -5.096 0.253 1.00 0.00 C ATOM 340 C CYS A 23 -2.466 -5.252 -1.024 1.00 0.00 C ATOM 341 O CYS A 23 -1.963 -5.732 -2.038 1.00 0.00 O ATOM 342 CB CYS A 23 -0.820 -3.812 0.183 1.00 0.00 C ATOM 343 SG CYS A 23 0.133 -3.448 1.693 1.00 0.00 S ATOM 0 H CYS A 23 0.073 -6.230 -0.081 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.326 -5.024 1.107 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -0.130 -3.886 -0.658 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -1.485 -2.973 -0.023 1.00 0.00 H new ATOM 348 N ILE A 24 -3.728 -4.851 -0.949 1.00 0.00 N ATOM 349 CA ILE A 24 -4.660 -4.923 -2.075 1.00 0.00 C ATOM 350 C ILE A 24 -4.093 -4.299 -3.355 1.00 0.00 C ATOM 351 O ILE A 24 -4.301 -4.811 -4.452 1.00 0.00 O ATOM 352 CB ILE A 24 -5.993 -4.229 -1.709 1.00 0.00 C ATOM 353 CG1 ILE A 24 -6.991 -4.330 -2.865 1.00 0.00 C ATOM 354 CG2 ILE A 24 -5.765 -2.773 -1.314 1.00 0.00 C ATOM 355 CD1 ILE A 24 -8.297 -3.619 -2.596 1.00 0.00 C ATOM 0 H ILE A 24 -4.140 -4.463 -0.100 1.00 0.00 H new ATOM 0 HA ILE A 24 -4.829 -5.981 -2.275 1.00 0.00 H new ATOM 0 HB ILE A 24 -6.415 -4.746 -0.847 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -6.537 -3.913 -3.764 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -7.194 -5.381 -3.069 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -6.719 -2.311 -1.062 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -5.102 -2.730 -0.450 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -5.311 -2.237 -2.147 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -8.956 -3.731 -3.457 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -8.772 -4.052 -1.716 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -8.106 -2.560 -2.421 1.00 0.00 H new ATOM 367 N THR A 25 -3.375 -3.203 -3.201 1.00 0.00 N ATOM 368 CA THR A 25 -2.793 -2.500 -4.334 1.00 0.00 C ATOM 369 C THR A 25 -1.475 -3.116 -4.808 1.00 0.00 C ATOM 370 O THR A 25 -0.892 -2.656 -5.791 1.00 0.00 O ATOM 371 CB THR A 25 -2.555 -1.030 -3.971 1.00 0.00 C ATOM 372 OG1 THR A 25 -2.604 -0.879 -2.543 1.00 0.00 O ATOM 373 CG2 THR A 25 -3.599 -0.136 -4.619 1.00 0.00 C ATOM 0 H THR A 25 -3.178 -2.776 -2.296 1.00 0.00 H new ATOM 0 HA THR A 25 -3.508 -2.585 -5.152 1.00 0.00 H new ATOM 0 HB THR A 25 -1.574 -0.733 -4.341 1.00 0.00 H new ATOM 0 HG1 THR A 25 -2.175 -0.036 -2.288 1.00 0.00 H new ATOM 0 HG21 THR A 25 -3.409 0.902 -4.346 1.00 0.00 H new ATOM 0 HG22 THR A 25 -3.547 -0.242 -5.703 1.00 0.00 H new ATOM 0 HG23 THR A 25 -4.591 -0.426 -4.273 1.00 0.00 H new ATOM 381 N ARG A 26 -1.017 -4.159 -4.111 1.00 0.00 N ATOM 382 CA ARG A 26 0.239 -4.840 -4.445 1.00 0.00 C ATOM 383 C ARG A 26 1.400 -3.844 -4.444 1.00 0.00 C ATOM 384 O ARG A 26 2.278 -3.883 -5.310 1.00 0.00 O ATOM 385 CB ARG A 26 0.124 -5.545 -5.805 1.00 0.00 C ATOM 386 CG ARG A 26 0.973 -6.802 -5.915 1.00 0.00 C ATOM 387 CD ARG A 26 2.063 -6.661 -6.967 1.00 0.00 C ATOM 388 NE ARG A 26 3.255 -7.430 -6.612 1.00 0.00 N ATOM 389 CZ ARG A 26 4.400 -6.874 -6.216 1.00 0.00 C ATOM 390 NH1 ARG A 26 4.543 -5.554 -6.238 1.00 0.00 N ATOM 391 NH2 ARG A 26 5.405 -7.632 -5.797 1.00 0.00 N ATOM 0 H ARG A 26 -1.501 -4.554 -3.305 1.00 0.00 H new ATOM 0 HA ARG A 26 0.437 -5.597 -3.687 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -0.920 -5.805 -5.982 1.00 0.00 H new ATOM 0 HB3 ARG A 26 0.417 -4.849 -6.591 1.00 0.00 H new ATOM 0 HG2 ARG A 26 1.428 -7.019 -4.948 1.00 0.00 H new ATOM 0 HG3 ARG A 26 0.335 -7.650 -6.165 1.00 0.00 H new ATOM 0 HD2 ARG A 26 1.685 -6.999 -7.932 1.00 0.00 H new ATOM 0 HD3 ARG A 26 2.327 -5.610 -7.079 1.00 0.00 H new ATOM 0 HE ARG A 26 3.208 -8.447 -6.671 1.00 0.00 H new ATOM 0 HH11 ARG A 26 3.776 -4.963 -6.558 1.00 0.00 H new ATOM 0 HH12 ARG A 26 5.420 -5.131 -5.934 1.00 0.00 H new ATOM 0 HH21 ARG A 26 5.304 -8.647 -5.776 1.00 0.00 H new ATOM 0 HH22 ARG A 26 6.278 -7.200 -5.495 1.00 0.00 H new ATOM 405 N LEU A 27 1.392 -2.959 -3.455 1.00 0.00 N ATOM 406 CA LEU A 27 2.421 -1.940 -3.311 1.00 0.00 C ATOM 407 C LEU A 27 2.759 -1.754 -1.835 1.00 0.00 C ATOM 408 O LEU A 27 2.001 -1.131 -1.087 1.00 0.00 O ATOM 409 CB LEU A 27 1.942 -0.617 -3.920 1.00 0.00 C ATOM 410 CG LEU A 27 3.047 0.352 -4.349 1.00 0.00 C ATOM 411 CD1 LEU A 27 2.624 1.116 -5.593 1.00 0.00 C ATOM 412 CD2 LEU A 27 3.380 1.321 -3.223 1.00 0.00 C ATOM 0 H LEU A 27 0.673 -2.928 -2.732 1.00 0.00 H new ATOM 0 HA LEU A 27 3.318 -2.260 -3.841 1.00 0.00 H new ATOM 0 HB2 LEU A 27 1.322 -0.841 -4.788 1.00 0.00 H new ATOM 0 HB3 LEU A 27 1.304 -0.114 -3.194 1.00 0.00 H new ATOM 0 HG LEU A 27 3.941 -0.227 -4.579 1.00 0.00 H new ATOM 0 HD11 LEU A 27 3.419 1.801 -5.887 1.00 0.00 H new ATOM 0 HD12 LEU A 27 2.432 0.413 -6.404 1.00 0.00 H new ATOM 0 HD13 LEU A 27 1.717 1.682 -5.381 1.00 0.00 H new ATOM 0 HD21 LEU A 27 4.167 2.001 -3.549 1.00 0.00 H new ATOM 0 HD22 LEU A 27 2.491 1.895 -2.962 1.00 0.00 H new ATOM 0 HD23 LEU A 27 3.721 0.762 -2.351 1.00 0.00 H new ATOM 424 N CYS A 28 3.881 -2.315 -1.418 1.00 0.00 N ATOM 425 CA CYS A 28 4.322 -2.228 -0.036 1.00 0.00 C ATOM 426 C CYS A 28 5.210 -1.003 0.176 1.00 0.00 C ATOM 427 O CYS A 28 6.437 -1.085 0.125 1.00 0.00 O ATOM 428 CB CYS A 28 5.067 -3.507 0.346 1.00 0.00 C ATOM 429 SG CYS A 28 5.074 -3.863 2.131 1.00 0.00 S ATOM 0 H CYS A 28 4.510 -2.841 -2.025 1.00 0.00 H new ATOM 0 HA CYS A 28 3.448 -2.120 0.606 1.00 0.00 H new ATOM 0 HB2 CYS A 28 4.614 -4.348 -0.179 1.00 0.00 H new ATOM 0 HB3 CYS A 28 6.097 -3.431 -0.002 1.00 0.00 H new ATOM 434 N ARG A 29 4.574 0.131 0.425 1.00 0.00 N ATOM 435 CA ARG A 29 5.282 1.386 0.638 1.00 0.00 C ATOM 436 C ARG A 29 5.746 1.511 2.087 1.00 0.00 C ATOM 437 O ARG A 29 4.935 1.714 2.993 1.00 0.00 O ATOM 438 CB ARG A 29 4.372 2.561 0.265 1.00 0.00 C ATOM 439 CG ARG A 29 4.929 3.929 0.630 1.00 0.00 C ATOM 440 CD ARG A 29 3.985 5.035 0.185 1.00 0.00 C ATOM 441 NE ARG A 29 4.242 6.304 0.869 1.00 0.00 N ATOM 442 CZ ARG A 29 3.313 6.992 1.537 1.00 0.00 C ATOM 443 NH1 ARG A 29 2.079 6.510 1.656 1.00 0.00 N ATOM 444 NH2 ARG A 29 3.625 8.154 2.098 1.00 0.00 N ATOM 0 H ARG A 29 3.559 0.209 0.485 1.00 0.00 H new ATOM 0 HA ARG A 29 6.166 1.401 0.001 1.00 0.00 H new ATOM 0 HB2 ARG A 29 4.185 2.533 -0.808 1.00 0.00 H new ATOM 0 HB3 ARG A 29 3.410 2.430 0.760 1.00 0.00 H new ATOM 0 HG2 ARG A 29 5.083 3.988 1.708 1.00 0.00 H new ATOM 0 HG3 ARG A 29 5.903 4.066 0.161 1.00 0.00 H new ATOM 0 HD2 ARG A 29 4.083 5.180 -0.891 1.00 0.00 H new ATOM 0 HD3 ARG A 29 2.956 4.727 0.373 1.00 0.00 H new ATOM 0 HE ARG A 29 5.187 6.685 0.833 1.00 0.00 H new ATOM 0 HH11 ARG A 29 1.840 5.612 1.236 1.00 0.00 H new ATOM 0 HH12 ARG A 29 1.372 7.039 2.167 1.00 0.00 H new ATOM 0 HH21 ARG A 29 4.574 8.520 2.018 1.00 0.00 H new ATOM 0 HH22 ARG A 29 2.916 8.680 2.609 1.00 0.00 H new ATOM 458 N LYS A 30 7.053 1.357 2.293 1.00 0.00 N ATOM 459 CA LYS A 30 7.666 1.465 3.620 1.00 0.00 C ATOM 460 C LYS A 30 7.013 0.522 4.623 1.00 0.00 C ATOM 461 O LYS A 30 6.737 0.903 5.763 1.00 0.00 O ATOM 462 CB LYS A 30 7.611 2.907 4.133 1.00 0.00 C ATOM 463 CG LYS A 30 8.685 3.799 3.537 1.00 0.00 C ATOM 464 CD LYS A 30 8.825 5.101 4.308 1.00 0.00 C ATOM 465 CE LYS A 30 10.013 5.913 3.816 1.00 0.00 C ATOM 466 NZ LYS A 30 9.809 6.418 2.433 1.00 0.00 N ATOM 0 H LYS A 30 7.718 1.154 1.547 1.00 0.00 H new ATOM 0 HA LYS A 30 8.710 1.170 3.516 1.00 0.00 H new ATOM 0 HB2 LYS A 30 6.632 3.329 3.906 1.00 0.00 H new ATOM 0 HB3 LYS A 30 7.713 2.903 5.218 1.00 0.00 H new ATOM 0 HG2 LYS A 30 9.639 3.271 3.538 1.00 0.00 H new ATOM 0 HG3 LYS A 30 8.442 4.016 2.497 1.00 0.00 H new ATOM 0 HD2 LYS A 30 7.913 5.688 4.202 1.00 0.00 H new ATOM 0 HD3 LYS A 30 8.944 4.886 5.370 1.00 0.00 H new ATOM 0 HE2 LYS A 30 10.180 6.755 4.488 1.00 0.00 H new ATOM 0 HE3 LYS A 30 10.911 5.297 3.848 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 10.558 7.101 2.199 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 9.845 5.622 1.764 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 8.882 6.885 2.367 1.00 0.00 H new ATOM 480 N ARG A 31 6.760 -0.704 4.175 1.00 0.00 N ATOM 481 CA ARG A 31 6.153 -1.740 5.011 1.00 0.00 C ATOM 482 C ARG A 31 4.709 -1.380 5.374 1.00 0.00 C ATOM 483 O ARG A 31 4.160 -1.853 6.374 1.00 0.00 O ATOM 484 CB ARG A 31 6.989 -1.968 6.277 1.00 0.00 C ATOM 485 CG ARG A 31 6.804 -3.343 6.897 1.00 0.00 C ATOM 486 CD ARG A 31 7.470 -3.431 8.260 1.00 0.00 C ATOM 487 NE ARG A 31 6.987 -2.399 9.180 1.00 0.00 N ATOM 488 CZ ARG A 31 5.947 -2.555 10.003 1.00 0.00 C ATOM 489 NH1 ARG A 31 5.251 -3.688 9.991 1.00 0.00 N ATOM 490 NH2 ARG A 31 5.598 -1.574 10.828 1.00 0.00 N ATOM 0 H ARG A 31 6.969 -1.009 3.224 1.00 0.00 H new ATOM 0 HA ARG A 31 6.133 -2.667 4.438 1.00 0.00 H new ATOM 0 HB2 ARG A 31 8.043 -1.828 6.035 1.00 0.00 H new ATOM 0 HB3 ARG A 31 6.728 -1.209 7.015 1.00 0.00 H new ATOM 0 HG2 ARG A 31 5.740 -3.559 6.996 1.00 0.00 H new ATOM 0 HG3 ARG A 31 7.223 -4.101 6.236 1.00 0.00 H new ATOM 0 HD2 ARG A 31 7.284 -4.415 8.690 1.00 0.00 H new ATOM 0 HD3 ARG A 31 8.549 -3.334 8.142 1.00 0.00 H new ATOM 0 HE ARG A 31 7.476 -1.504 9.193 1.00 0.00 H new ATOM 0 HH11 ARG A 31 5.511 -4.440 9.352 1.00 0.00 H new ATOM 0 HH12 ARG A 31 4.457 -3.805 10.620 1.00 0.00 H new ATOM 0 HH21 ARG A 31 6.125 -0.700 10.833 1.00 0.00 H new ATOM 0 HH22 ARG A 31 4.803 -1.694 11.456 1.00 0.00 H new ATOM 504 N ARG A 32 4.104 -0.529 4.561 1.00 0.00 N ATOM 505 CA ARG A 32 2.723 -0.113 4.756 1.00 0.00 C ATOM 506 C ARG A 32 2.010 -0.139 3.418 1.00 0.00 C ATOM 507 O ARG A 32 2.654 -0.187 2.373 1.00 0.00 O ATOM 508 CB ARG A 32 2.653 1.297 5.346 1.00 0.00 C ATOM 509 CG ARG A 32 3.185 1.400 6.763 1.00 0.00 C ATOM 510 CD ARG A 32 3.246 2.846 7.229 1.00 0.00 C ATOM 511 NE ARG A 32 1.917 3.457 7.304 1.00 0.00 N ATOM 512 CZ ARG A 32 1.680 4.669 7.808 1.00 0.00 C ATOM 513 NH1 ARG A 32 2.687 5.407 8.268 1.00 0.00 N ATOM 514 NH2 ARG A 32 0.438 5.144 7.847 1.00 0.00 N ATOM 0 H ARG A 32 4.555 -0.108 3.749 1.00 0.00 H new ATOM 0 HA ARG A 32 2.243 -0.798 5.455 1.00 0.00 H new ATOM 0 HB2 ARG A 32 3.218 1.976 4.707 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.617 1.634 5.333 1.00 0.00 H new ATOM 0 HG2 ARG A 32 2.547 0.826 7.435 1.00 0.00 H new ATOM 0 HG3 ARG A 32 4.180 0.958 6.813 1.00 0.00 H new ATOM 0 HD2 ARG A 32 3.721 2.891 8.209 1.00 0.00 H new ATOM 0 HD3 ARG A 32 3.871 3.421 6.545 1.00 0.00 H new ATOM 0 HE ARG A 32 1.124 2.923 6.949 1.00 0.00 H new ATOM 0 HH11 ARG A 32 3.640 5.046 8.235 1.00 0.00 H new ATOM 0 HH12 ARG A 32 2.506 6.334 8.653 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -0.335 4.581 7.491 1.00 0.00 H new ATOM 0 HH22 ARG A 32 0.258 6.071 8.233 1.00 0.00 H new ATOM 528 N CYS A 33 0.694 -0.116 3.435 1.00 0.00 N ATOM 529 CA CYS A 33 -0.051 -0.127 2.190 1.00 0.00 C ATOM 530 C CYS A 33 -0.295 1.298 1.716 1.00 0.00 C ATOM 531 O CYS A 33 -0.310 2.239 2.514 1.00 0.00 O ATOM 532 CB CYS A 33 -1.373 -0.873 2.337 1.00 0.00 C ATOM 533 SG CYS A 33 -1.210 -2.583 2.950 1.00 0.00 S ATOM 0 H CYS A 33 0.124 -0.090 4.281 1.00 0.00 H new ATOM 0 HA CYS A 33 0.544 -0.654 1.445 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -2.017 -0.316 3.018 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.874 -0.893 1.369 1.00 0.00 H new ATOM 538 N SER A 34 -0.458 1.451 0.415 1.00 0.00 N ATOM 539 CA SER A 34 -0.690 2.749 -0.200 1.00 0.00 C ATOM 540 C SER A 34 -1.262 2.563 -1.597 1.00 0.00 C ATOM 541 O SER A 34 -1.414 1.433 -2.060 1.00 0.00 O ATOM 542 CB SER A 34 0.617 3.547 -0.272 1.00 0.00 C ATOM 543 OG SER A 34 1.008 4.016 1.009 1.00 0.00 O ATOM 0 H SER A 34 -0.433 0.677 -0.249 1.00 0.00 H new ATOM 0 HA SER A 34 -1.404 3.303 0.409 1.00 0.00 H new ATOM 0 HB2 SER A 34 1.406 2.920 -0.688 1.00 0.00 H new ATOM 0 HB3 SER A 34 0.492 4.393 -0.948 1.00 0.00 H new ATOM 0 HG SER A 34 0.386 3.676 1.686 1.00 0.00 H new ATOM 549 N LEU A 35 -1.595 3.665 -2.252 1.00 0.00 N ATOM 550 CA LEU A 35 -2.127 3.621 -3.606 1.00 0.00 C ATOM 551 C LEU A 35 -0.976 3.507 -4.595 1.00 0.00 C ATOM 552 O LEU A 35 0.107 3.038 -4.241 1.00 0.00 O ATOM 553 CB LEU A 35 -2.958 4.881 -3.883 1.00 0.00 C ATOM 554 CG LEU A 35 -4.068 4.720 -4.927 1.00 0.00 C ATOM 555 CD1 LEU A 35 -5.098 3.705 -4.458 1.00 0.00 C ATOM 556 CD2 LEU A 35 -4.728 6.059 -5.211 1.00 0.00 C ATOM 0 H LEU A 35 -1.506 4.605 -1.866 1.00 0.00 H new ATOM 0 HA LEU A 35 -2.776 2.753 -3.718 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -3.408 5.212 -2.947 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -2.286 5.674 -4.211 1.00 0.00 H new ATOM 0 HG LEU A 35 -3.622 4.353 -5.851 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -5.879 3.604 -5.212 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -4.614 2.740 -4.304 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -5.541 4.042 -3.521 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -5.514 5.927 -5.955 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -5.161 6.454 -4.292 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -3.983 6.758 -5.591 1.00 0.00 H new ATOM 568 N SER A 36 -1.204 3.935 -5.822 1.00 0.00 N ATOM 569 CA SER A 36 -0.180 3.907 -6.860 1.00 0.00 C ATOM 570 C SER A 36 0.871 4.999 -6.619 1.00 0.00 C ATOM 571 O SER A 36 1.201 5.775 -7.513 1.00 0.00 O ATOM 572 CB SER A 36 -0.841 4.097 -8.226 1.00 0.00 C ATOM 573 OG SER A 36 -2.205 3.702 -8.181 1.00 0.00 O ATOM 0 H SER A 36 -2.100 4.312 -6.131 1.00 0.00 H new ATOM 0 HA SER A 36 0.327 2.943 -6.833 1.00 0.00 H new ATOM 0 HB2 SER A 36 -0.769 5.142 -8.529 1.00 0.00 H new ATOM 0 HB3 SER A 36 -0.312 3.511 -8.977 1.00 0.00 H new ATOM 0 HG SER A 36 -2.612 3.832 -9.063 1.00 0.00 H new ATOM 579 N VAL A 37 1.394 5.040 -5.401 1.00 0.00 N ATOM 580 CA VAL A 37 2.387 6.027 -5.014 1.00 0.00 C ATOM 581 C VAL A 37 3.730 5.362 -4.729 1.00 0.00 C ATOM 582 O VAL A 37 4.240 5.413 -3.608 1.00 0.00 O ATOM 583 CB VAL A 37 1.935 6.833 -3.772 1.00 0.00 C ATOM 584 CG1 VAL A 37 0.987 7.950 -4.179 1.00 0.00 C ATOM 585 CG2 VAL A 37 1.276 5.926 -2.736 1.00 0.00 C ATOM 0 H VAL A 37 1.141 4.390 -4.656 1.00 0.00 H new ATOM 0 HA VAL A 37 2.497 6.716 -5.851 1.00 0.00 H new ATOM 0 HB VAL A 37 2.822 7.275 -3.317 1.00 0.00 H new ATOM 0 HG11 VAL A 37 0.679 8.506 -3.294 1.00 0.00 H new ATOM 0 HG12 VAL A 37 1.493 8.622 -4.872 1.00 0.00 H new ATOM 0 HG13 VAL A 37 0.109 7.523 -4.663 1.00 0.00 H new ATOM 0 HG21 VAL A 37 0.969 6.520 -1.875 1.00 0.00 H new ATOM 0 HG22 VAL A 37 0.402 5.446 -3.176 1.00 0.00 H new ATOM 0 HG23 VAL A 37 1.986 5.163 -2.416 1.00 0.00 H new ATOM 595 N ALA A 38 4.295 4.735 -5.751 1.00 0.00 N ATOM 596 CA ALA A 38 5.583 4.064 -5.620 1.00 0.00 C ATOM 597 C ALA A 38 6.721 5.076 -5.682 1.00 0.00 C ATOM 598 O ALA A 38 7.500 5.101 -6.635 1.00 0.00 O ATOM 599 CB ALA A 38 5.740 3.005 -6.704 1.00 0.00 C ATOM 0 H ALA A 38 3.882 4.676 -6.682 1.00 0.00 H new ATOM 0 HA ALA A 38 5.622 3.569 -4.649 1.00 0.00 H new ATOM 0 HB1 ALA A 38 6.706 2.512 -6.594 1.00 0.00 H new ATOM 0 HB2 ALA A 38 4.943 2.267 -6.610 1.00 0.00 H new ATOM 0 HB3 ALA A 38 5.683 3.477 -7.685 1.00 0.00 H new ATOM 605 N GLN A 39 6.799 5.919 -4.664 1.00 0.00 N ATOM 606 CA GLN A 39 7.828 6.946 -4.588 1.00 0.00 C ATOM 607 C GLN A 39 8.278 7.141 -3.145 1.00 0.00 C ATOM 608 O GLN A 39 8.796 8.197 -2.782 1.00 0.00 O ATOM 609 CB GLN A 39 7.295 8.267 -5.148 1.00 0.00 C ATOM 610 CG GLN A 39 6.064 8.781 -4.417 1.00 0.00 C ATOM 611 CD GLN A 39 6.108 10.276 -4.180 1.00 0.00 C ATOM 612 OE1 GLN A 39 5.574 11.059 -4.961 1.00 0.00 O ATOM 613 NE2 GLN A 39 6.764 10.682 -3.105 1.00 0.00 N ATOM 0 H GLN A 39 6.156 5.912 -3.872 1.00 0.00 H new ATOM 0 HA GLN A 39 8.683 6.625 -5.183 1.00 0.00 H new ATOM 0 HB2 GLN A 39 8.081 9.020 -5.093 1.00 0.00 H new ATOM 0 HB3 GLN A 39 7.053 8.135 -6.203 1.00 0.00 H new ATOM 0 HG2 GLN A 39 5.174 8.535 -4.995 1.00 0.00 H new ATOM 0 HG3 GLN A 39 5.974 8.268 -3.460 1.00 0.00 H new ATOM 0 HE21 GLN A 39 7.194 9.999 -2.481 1.00 0.00 H new ATOM 0 HE22 GLN A 39 6.840 11.678 -2.900 1.00 0.00 H new ATOM 622 N GLU A 40 8.071 6.119 -2.330 1.00 0.00 N ATOM 623 CA GLU A 40 8.436 6.172 -0.927 1.00 0.00 C ATOM 624 C GLU A 40 8.716 4.772 -0.409 1.00 0.00 C ATOM 625 O GLU A 40 8.121 3.820 -0.951 1.00 0.00 O ATOM 626 CB GLU A 40 7.315 6.803 -0.105 1.00 0.00 C ATOM 627 CG GLU A 40 7.539 8.265 0.231 1.00 0.00 C ATOM 628 CD GLU A 40 7.182 8.572 1.667 1.00 0.00 C ATOM 629 OE1 GLU A 40 8.023 8.315 2.552 1.00 0.00 O ATOM 630 OE2 GLU A 40 6.054 9.041 1.913 1.00 0.00 O ATOM 631 OXT GLU A 40 9.512 4.640 0.546 1.00 0.00 O ATOM 0 H GLU A 40 7.649 5.237 -2.621 1.00 0.00 H new ATOM 0 HA GLU A 40 9.334 6.782 -0.829 1.00 0.00 H new ATOM 0 HB2 GLU A 40 6.378 6.707 -0.654 1.00 0.00 H new ATOM 0 HB3 GLU A 40 7.199 6.242 0.822 1.00 0.00 H new ATOM 0 HG2 GLU A 40 8.583 8.523 0.053 1.00 0.00 H new ATOM 0 HG3 GLU A 40 6.939 8.887 -0.434 1.00 0.00 H new TER 638 GLU A 40