USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=7 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 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.0565 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -36:sc= 0.598 USER MOD Single : A 21 SER OG : rot 98:sc= 2.27 USER MOD Single : A 25 THR OG1 : rot 93:sc= 0.868 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0.0114 USER MOD Single : A 39 GLN : amide:sc= 0.0589! X(o=0.059!,f=-0.09) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -13.719 3.136 -6.055 1.00 0.00 N ATOM 2 CA MET A 1 -14.162 2.699 -7.400 1.00 0.00 C ATOM 3 C MET A 1 -13.604 1.316 -7.703 1.00 0.00 C ATOM 4 O MET A 1 -14.154 0.319 -7.248 1.00 0.00 O ATOM 5 CB MET A 1 -13.714 3.703 -8.469 1.00 0.00 C ATOM 6 CG MET A 1 -14.520 3.614 -9.755 1.00 0.00 C ATOM 7 SD MET A 1 -16.282 3.864 -9.473 1.00 0.00 S ATOM 8 CE MET A 1 -16.924 3.680 -11.135 1.00 0.00 C ATOM 0 H1 MET A 1 -14.103 4.081 -5.853 1.00 0.00 H new ATOM 0 H2 MET A 1 -14.063 2.463 -5.341 1.00 0.00 H new ATOM 0 H3 MET A 1 -12.680 3.171 -6.026 1.00 0.00 H new ATOM 0 HA MET A 1 -15.251 2.653 -7.413 1.00 0.00 H new ATOM 0 HB2 MET A 1 -13.796 4.713 -8.066 1.00 0.00 H new ATOM 0 HB3 MET A 1 -12.661 3.535 -8.696 1.00 0.00 H new ATOM 0 HG2 MET A 1 -14.157 4.361 -10.461 1.00 0.00 H new ATOM 0 HG3 MET A 1 -14.362 2.638 -10.214 1.00 0.00 H new ATOM 0 HE1 MET A 1 -18.006 3.808 -11.123 1.00 0.00 H new ATOM 0 HE2 MET A 1 -16.476 4.433 -11.783 1.00 0.00 H new ATOM 0 HE3 MET A 1 -16.681 2.686 -11.511 1.00 0.00 H new ATOM 20 N THR A 2 -12.502 1.261 -8.445 1.00 0.00 N ATOM 21 CA THR A 2 -11.871 -0.003 -8.790 1.00 0.00 C ATOM 22 C THR A 2 -11.329 -0.715 -7.541 1.00 0.00 C ATOM 23 O THR A 2 -11.708 -1.851 -7.269 1.00 0.00 O ATOM 24 CB THR A 2 -10.743 0.216 -9.812 1.00 0.00 C ATOM 25 OG1 THR A 2 -10.775 1.579 -10.268 1.00 0.00 O ATOM 26 CG2 THR A 2 -10.893 -0.726 -10.996 1.00 0.00 C ATOM 0 H THR A 2 -12.028 2.083 -8.819 1.00 0.00 H new ATOM 0 HA THR A 2 -12.631 -0.642 -9.239 1.00 0.00 H new ATOM 0 HB THR A 2 -9.788 0.008 -9.330 1.00 0.00 H new ATOM 0 HG1 THR A 2 -10.056 1.723 -10.918 1.00 0.00 H new ATOM 0 HG21 THR A 2 -10.083 -0.552 -11.705 1.00 0.00 H new ATOM 0 HG22 THR A 2 -10.854 -1.758 -10.647 1.00 0.00 H new ATOM 0 HG23 THR A 2 -11.850 -0.545 -11.486 1.00 0.00 H new ATOM 34 N PRO A 3 -10.434 -0.070 -6.756 1.00 0.00 N ATOM 35 CA PRO A 3 -9.895 -0.677 -5.543 1.00 0.00 C ATOM 36 C PRO A 3 -10.921 -0.662 -4.413 1.00 0.00 C ATOM 37 O PRO A 3 -11.432 0.397 -4.036 1.00 0.00 O ATOM 38 CB PRO A 3 -8.683 0.199 -5.186 1.00 0.00 C ATOM 39 CG PRO A 3 -8.512 1.147 -6.329 1.00 0.00 C ATOM 40 CD PRO A 3 -9.859 1.263 -6.979 1.00 0.00 C ATOM 0 HA PRO A 3 -9.629 -1.723 -5.692 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -8.852 0.738 -4.254 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -7.789 -0.409 -5.046 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -8.163 2.119 -5.980 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -7.769 0.776 -7.035 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -10.463 2.047 -6.523 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -9.779 1.498 -8.040 1.00 0.00 H new ATOM 48 N PHE A 4 -11.228 -1.836 -3.888 1.00 0.00 N ATOM 49 CA PHE A 4 -12.193 -1.963 -2.808 1.00 0.00 C ATOM 50 C PHE A 4 -11.479 -2.086 -1.470 1.00 0.00 C ATOM 51 O PHE A 4 -11.488 -3.141 -0.839 1.00 0.00 O ATOM 52 CB PHE A 4 -13.099 -3.175 -3.039 1.00 0.00 C ATOM 53 CG PHE A 4 -13.961 -3.057 -4.264 1.00 0.00 C ATOM 54 CD1 PHE A 4 -15.021 -2.165 -4.298 1.00 0.00 C ATOM 55 CD2 PHE A 4 -13.712 -3.838 -5.381 1.00 0.00 C ATOM 56 CE1 PHE A 4 -15.817 -2.055 -5.422 1.00 0.00 C ATOM 57 CE2 PHE A 4 -14.504 -3.732 -6.509 1.00 0.00 C ATOM 58 CZ PHE A 4 -15.558 -2.840 -6.529 1.00 0.00 C ATOM 0 H PHE A 4 -10.821 -2.720 -4.194 1.00 0.00 H new ATOM 0 HA PHE A 4 -12.811 -1.066 -2.792 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -12.481 -4.069 -3.124 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -13.738 -3.312 -2.167 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -15.227 -1.548 -3.436 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -12.889 -4.538 -5.370 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -16.640 -1.356 -5.435 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -14.299 -4.346 -7.373 1.00 0.00 H new ATOM 0 HZ PHE A 4 -16.179 -2.756 -7.409 1.00 0.00 H new ATOM 68 N TRP A 5 -10.865 -0.992 -1.036 1.00 0.00 N ATOM 69 CA TRP A 5 -10.139 -0.968 0.233 1.00 0.00 C ATOM 70 C TRP A 5 -11.095 -1.011 1.429 1.00 0.00 C ATOM 71 O TRP A 5 -10.678 -0.890 2.581 1.00 0.00 O ATOM 72 CB TRP A 5 -9.235 0.272 0.315 1.00 0.00 C ATOM 73 CG TRP A 5 -9.961 1.576 0.147 1.00 0.00 C ATOM 74 CD1 TRP A 5 -10.698 2.234 1.090 1.00 0.00 C ATOM 75 CD2 TRP A 5 -10.004 2.389 -1.033 1.00 0.00 C ATOM 76 NE1 TRP A 5 -11.205 3.397 0.565 1.00 0.00 N ATOM 77 CE2 TRP A 5 -10.792 3.516 -0.735 1.00 0.00 C ATOM 78 CE3 TRP A 5 -9.455 2.271 -2.312 1.00 0.00 C ATOM 79 CZ2 TRP A 5 -11.045 4.517 -1.671 1.00 0.00 C ATOM 80 CZ3 TRP A 5 -9.705 3.266 -3.240 1.00 0.00 C ATOM 81 CH2 TRP A 5 -10.493 4.376 -2.915 1.00 0.00 C ATOM 0 H TRP A 5 -10.854 -0.107 -1.543 1.00 0.00 H new ATOM 0 HA TRP A 5 -9.515 -1.861 0.272 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -8.727 0.274 1.279 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -8.464 0.197 -0.452 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -10.859 1.890 2.101 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -11.794 4.064 1.063 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -8.846 1.418 -2.572 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -11.655 5.373 -1.423 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -9.285 3.185 -4.232 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -10.669 5.137 -3.661 1.00 0.00 H new ATOM 92 N ARG A 6 -12.380 -1.174 1.148 1.00 0.00 N ATOM 93 CA ARG A 6 -13.386 -1.247 2.194 1.00 0.00 C ATOM 94 C ARG A 6 -13.999 -2.640 2.251 1.00 0.00 C ATOM 95 O ARG A 6 -14.882 -2.904 3.065 1.00 0.00 O ATOM 96 CB ARG A 6 -14.480 -0.199 1.968 1.00 0.00 C ATOM 97 CG ARG A 6 -14.108 1.188 2.471 1.00 0.00 C ATOM 98 CD ARG A 6 -13.619 1.149 3.914 1.00 0.00 C ATOM 99 NE ARG A 6 -14.544 0.429 4.792 1.00 0.00 N ATOM 100 CZ ARG A 6 -14.171 -0.528 5.644 1.00 0.00 C ATOM 101 NH1 ARG A 6 -12.891 -0.877 5.738 1.00 0.00 N ATOM 102 NH2 ARG A 6 -15.080 -1.138 6.399 1.00 0.00 N ATOM 0 H ARG A 6 -12.750 -1.258 0.201 1.00 0.00 H new ATOM 0 HA ARG A 6 -12.899 -1.040 3.147 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -14.703 -0.142 0.902 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -15.392 -0.525 2.467 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -13.331 1.610 1.834 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -14.973 1.847 2.397 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -12.640 0.672 3.951 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -13.491 2.168 4.280 1.00 0.00 H new ATOM 0 HE ARG A 6 -15.533 0.674 4.750 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -12.192 -0.413 5.158 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -12.608 -1.609 6.390 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -16.063 -0.874 6.327 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -14.794 -1.869 7.050 1.00 0.00 H new ATOM 116 N GLY A 7 -13.514 -3.526 1.390 1.00 0.00 N ATOM 117 CA GLY A 7 -14.019 -4.882 1.350 1.00 0.00 C ATOM 118 C GLY A 7 -13.149 -5.781 0.498 1.00 0.00 C ATOM 119 O GLY A 7 -13.450 -6.023 -0.669 1.00 0.00 O ATOM 0 H GLY A 7 -12.775 -3.326 0.715 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -14.071 -5.281 2.363 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -15.035 -4.880 0.956 1.00 0.00 H new ATOM 123 N VAL A 8 -12.061 -6.265 1.078 1.00 0.00 N ATOM 124 CA VAL A 8 -11.138 -7.134 0.370 1.00 0.00 C ATOM 125 C VAL A 8 -10.499 -8.124 1.340 1.00 0.00 C ATOM 126 O VAL A 8 -10.449 -7.882 2.544 1.00 0.00 O ATOM 127 CB VAL A 8 -10.043 -6.316 -0.359 1.00 0.00 C ATOM 128 CG1 VAL A 8 -9.141 -5.593 0.633 1.00 0.00 C ATOM 129 CG2 VAL A 8 -9.224 -7.193 -1.297 1.00 0.00 C ATOM 0 H VAL A 8 -11.796 -6.068 2.043 1.00 0.00 H new ATOM 0 HA VAL A 8 -11.703 -7.685 -0.382 1.00 0.00 H new ATOM 0 HB VAL A 8 -10.549 -5.564 -0.964 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -8.383 -5.028 0.091 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -9.738 -4.911 1.238 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -8.655 -6.322 1.281 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -8.465 -6.587 -1.792 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -8.740 -7.985 -0.725 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -9.880 -7.636 -2.046 1.00 0.00 H new ATOM 139 N SER A 9 -10.019 -9.234 0.804 1.00 0.00 N ATOM 140 CA SER A 9 -9.388 -10.274 1.607 1.00 0.00 C ATOM 141 C SER A 9 -7.899 -10.010 1.775 1.00 0.00 C ATOM 142 O SER A 9 -7.139 -10.861 2.240 1.00 0.00 O ATOM 143 CB SER A 9 -9.606 -11.627 0.944 1.00 0.00 C ATOM 144 OG SER A 9 -10.877 -11.682 0.315 1.00 0.00 O ATOM 0 H SER A 9 -10.054 -9.441 -0.194 1.00 0.00 H new ATOM 0 HA SER A 9 -9.843 -10.272 2.597 1.00 0.00 H new ATOM 0 HB2 SER A 9 -8.823 -11.806 0.207 1.00 0.00 H new ATOM 0 HB3 SER A 9 -9.530 -12.419 1.689 1.00 0.00 H new ATOM 0 HG SER A 9 -10.996 -12.559 -0.106 1.00 0.00 H new ATOM 150 N LEU A 10 -7.501 -8.817 1.402 1.00 0.00 N ATOM 151 CA LEU A 10 -6.127 -8.399 1.490 1.00 0.00 C ATOM 152 C LEU A 10 -6.018 -7.224 2.444 1.00 0.00 C ATOM 153 O LEU A 10 -6.951 -6.919 3.184 1.00 0.00 O ATOM 154 CB LEU A 10 -5.597 -8.013 0.104 1.00 0.00 C ATOM 155 CG LEU A 10 -5.391 -9.179 -0.866 1.00 0.00 C ATOM 156 CD1 LEU A 10 -4.897 -8.667 -2.210 1.00 0.00 C ATOM 157 CD2 LEU A 10 -4.412 -10.190 -0.288 1.00 0.00 C ATOM 0 H LEU A 10 -8.128 -8.106 1.026 1.00 0.00 H new ATOM 0 HA LEU A 10 -5.524 -9.225 1.868 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -6.291 -7.304 -0.348 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -4.647 -7.493 0.228 1.00 0.00 H new ATOM 0 HG LEU A 10 -6.349 -9.677 -1.015 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -4.755 -9.507 -2.890 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -5.632 -7.981 -2.630 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.949 -8.146 -2.075 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -4.279 -11.011 -0.992 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -3.452 -9.706 -0.109 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -4.803 -10.578 0.652 1.00 0.00 H new ATOM 169 N ARG A 11 -4.877 -6.586 2.431 1.00 0.00 N ATOM 170 CA ARG A 11 -4.621 -5.445 3.287 1.00 0.00 C ATOM 171 C ARG A 11 -5.001 -4.152 2.575 1.00 0.00 C ATOM 172 O ARG A 11 -4.470 -3.844 1.505 1.00 0.00 O ATOM 173 CB ARG A 11 -3.149 -5.416 3.703 1.00 0.00 C ATOM 174 CG ARG A 11 -2.903 -5.902 5.124 1.00 0.00 C ATOM 175 CD ARG A 11 -3.612 -7.220 5.409 1.00 0.00 C ATOM 176 NE ARG A 11 -2.817 -8.385 5.014 1.00 0.00 N ATOM 177 CZ ARG A 11 -3.331 -9.503 4.497 1.00 0.00 C ATOM 178 NH1 ARG A 11 -4.641 -9.596 4.271 1.00 0.00 N ATOM 179 NH2 ARG A 11 -2.536 -10.527 4.213 1.00 0.00 N ATOM 0 H ARG A 11 -4.094 -6.839 1.828 1.00 0.00 H new ATOM 0 HA ARG A 11 -5.233 -5.536 4.184 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.574 -6.033 3.013 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.774 -4.397 3.607 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -1.832 -6.025 5.284 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -3.246 -5.146 5.830 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -3.839 -7.284 6.473 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -4.564 -7.238 4.879 1.00 0.00 H new ATOM 0 HE ARG A 11 -1.806 -8.339 5.142 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -5.254 -8.811 4.493 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -5.031 -10.452 3.876 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -1.534 -10.459 4.390 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -2.927 -11.382 3.818 1.00 0.00 H new ATOM 193 N PRO A 12 -5.952 -3.398 3.146 1.00 0.00 N ATOM 194 CA PRO A 12 -6.407 -2.127 2.578 1.00 0.00 C ATOM 195 C PRO A 12 -5.314 -1.062 2.612 1.00 0.00 C ATOM 196 O PRO A 12 -4.259 -1.264 3.212 1.00 0.00 O ATOM 197 CB PRO A 12 -7.579 -1.714 3.481 1.00 0.00 C ATOM 198 CG PRO A 12 -7.940 -2.941 4.248 1.00 0.00 C ATOM 199 CD PRO A 12 -6.670 -3.728 4.384 1.00 0.00 C ATOM 0 HA PRO A 12 -6.684 -2.231 1.529 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.292 -0.903 4.150 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.423 -1.357 2.891 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.348 -2.685 5.226 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.703 -3.518 3.726 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.106 -3.436 5.270 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.863 -4.797 4.467 1.00 0.00 H new ATOM 207 N ILE A 13 -5.574 0.072 1.977 1.00 0.00 N ATOM 208 CA ILE A 13 -4.606 1.163 1.926 1.00 0.00 C ATOM 209 C ILE A 13 -4.193 1.620 3.324 1.00 0.00 C ATOM 210 O ILE A 13 -3.006 1.768 3.612 1.00 0.00 O ATOM 211 CB ILE A 13 -5.159 2.364 1.119 1.00 0.00 C ATOM 212 CG1 ILE A 13 -4.264 3.592 1.296 1.00 0.00 C ATOM 213 CG2 ILE A 13 -6.592 2.684 1.525 1.00 0.00 C ATOM 214 CD1 ILE A 13 -4.506 4.668 0.260 1.00 0.00 C ATOM 0 H ILE A 13 -6.449 0.263 1.488 1.00 0.00 H new ATOM 0 HA ILE A 13 -3.721 0.777 1.420 1.00 0.00 H new ATOM 0 HB ILE A 13 -5.161 2.087 0.065 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -4.427 4.011 2.289 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -3.220 3.281 1.249 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -6.955 3.531 0.943 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -7.225 1.817 1.338 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -6.623 2.933 2.586 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -3.838 5.509 0.446 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -4.315 4.265 -0.735 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -5.540 5.006 0.322 1.00 0.00 H new ATOM 226 N GLY A 14 -5.165 1.816 4.190 1.00 0.00 N ATOM 227 CA GLY A 14 -4.879 2.253 5.543 1.00 0.00 C ATOM 228 C GLY A 14 -4.450 1.116 6.455 1.00 0.00 C ATOM 229 O GLY A 14 -4.894 1.036 7.596 1.00 0.00 O ATOM 0 H GLY A 14 -6.155 1.681 3.984 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -4.092 3.007 5.517 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.765 2.731 5.960 1.00 0.00 H new ATOM 233 N ALA A 15 -3.591 0.234 5.958 1.00 0.00 N ATOM 234 CA ALA A 15 -3.120 -0.888 6.762 1.00 0.00 C ATOM 235 C ALA A 15 -1.608 -1.043 6.693 1.00 0.00 C ATOM 236 O ALA A 15 -0.928 -0.349 5.928 1.00 0.00 O ATOM 237 CB ALA A 15 -3.783 -2.179 6.318 1.00 0.00 C ATOM 0 H ALA A 15 -3.210 0.272 5.013 1.00 0.00 H new ATOM 0 HA ALA A 15 -3.392 -0.675 7.796 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -3.419 -3.004 6.930 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -4.863 -2.091 6.433 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -3.544 -2.370 5.272 1.00 0.00 H new ATOM 243 N SER A 16 -1.089 -1.953 7.509 1.00 0.00 N ATOM 244 CA SER A 16 0.334 -2.237 7.538 1.00 0.00 C ATOM 245 C SER A 16 0.671 -3.263 6.467 1.00 0.00 C ATOM 246 O SER A 16 -0.228 -3.896 5.913 1.00 0.00 O ATOM 247 CB SER A 16 0.753 -2.751 8.916 1.00 0.00 C ATOM 248 OG SER A 16 0.827 -1.693 9.860 1.00 0.00 O ATOM 0 H SER A 16 -1.641 -2.509 8.163 1.00 0.00 H new ATOM 0 HA SER A 16 0.882 -1.316 7.338 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.039 -3.499 9.260 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.722 -3.245 8.843 1.00 0.00 H new ATOM 0 HG SER A 16 1.163 -0.884 9.420 1.00 0.00 H new ATOM 254 N CYS A 17 1.949 -3.442 6.183 1.00 0.00 N ATOM 255 CA CYS A 17 2.355 -4.380 5.154 1.00 0.00 C ATOM 256 C CYS A 17 3.668 -5.076 5.494 1.00 0.00 C ATOM 257 O CYS A 17 4.440 -4.617 6.340 1.00 0.00 O ATOM 258 CB CYS A 17 2.499 -3.635 3.831 1.00 0.00 C ATOM 259 SG CYS A 17 3.049 -4.658 2.437 1.00 0.00 S ATOM 0 H CYS A 17 2.716 -2.955 6.646 1.00 0.00 H new ATOM 0 HA CYS A 17 1.588 -5.151 5.080 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.539 -3.186 3.577 1.00 0.00 H new ATOM 0 HB3 CYS A 17 3.208 -2.818 3.966 1.00 0.00 H new ATOM 264 N ARG A 18 3.880 -6.197 4.825 1.00 0.00 N ATOM 265 CA ARG A 18 5.087 -7.010 4.965 1.00 0.00 C ATOM 266 C ARG A 18 5.597 -7.421 3.579 1.00 0.00 C ATOM 267 O ARG A 18 6.787 -7.662 3.389 1.00 0.00 O ATOM 268 CB ARG A 18 4.808 -8.261 5.803 1.00 0.00 C ATOM 269 CG ARG A 18 4.466 -7.972 7.256 1.00 0.00 C ATOM 270 CD ARG A 18 4.001 -9.227 7.978 1.00 0.00 C ATOM 271 NE ARG A 18 2.774 -9.774 7.399 1.00 0.00 N ATOM 272 CZ ARG A 18 2.067 -10.768 7.932 1.00 0.00 C ATOM 273 NH1 ARG A 18 2.452 -11.326 9.076 1.00 0.00 N ATOM 274 NH2 ARG A 18 0.972 -11.205 7.319 1.00 0.00 N ATOM 0 H ARG A 18 3.210 -6.578 4.157 1.00 0.00 H new ATOM 0 HA ARG A 18 5.846 -6.415 5.474 1.00 0.00 H new ATOM 0 HB2 ARG A 18 3.984 -8.812 5.350 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.683 -8.910 5.769 1.00 0.00 H new ATOM 0 HG2 ARG A 18 5.340 -7.562 7.762 1.00 0.00 H new ATOM 0 HG3 ARG A 18 3.685 -7.213 7.303 1.00 0.00 H new ATOM 0 HD2 ARG A 18 4.788 -9.980 7.937 1.00 0.00 H new ATOM 0 HD3 ARG A 18 3.834 -8.998 9.030 1.00 0.00 H new ATOM 0 HE ARG A 18 2.437 -9.366 6.527 1.00 0.00 H new ATOM 0 HH11 ARG A 18 3.292 -10.993 9.549 1.00 0.00 H new ATOM 0 HH12 ARG A 18 1.907 -12.087 9.481 1.00 0.00 H new ATOM 0 HH21 ARG A 18 0.674 -10.779 6.441 1.00 0.00 H new ATOM 0 HH22 ARG A 18 0.429 -11.967 7.726 1.00 0.00 H new ATOM 288 N ASP A 19 4.671 -7.488 2.621 1.00 0.00 N ATOM 289 CA ASP A 19 4.964 -7.854 1.237 1.00 0.00 C ATOM 290 C ASP A 19 3.900 -7.224 0.350 1.00 0.00 C ATOM 291 O ASP A 19 2.746 -7.116 0.771 1.00 0.00 O ATOM 292 CB ASP A 19 4.961 -9.378 1.053 1.00 0.00 C ATOM 293 CG ASP A 19 5.302 -9.802 -0.366 1.00 0.00 C ATOM 294 OD1 ASP A 19 4.403 -9.757 -1.238 1.00 0.00 O ATOM 295 OD2 ASP A 19 6.457 -10.188 -0.613 1.00 0.00 O ATOM 0 H ASP A 19 3.685 -7.287 2.788 1.00 0.00 H new ATOM 0 HA ASP A 19 5.957 -7.493 0.968 1.00 0.00 H new ATOM 0 HB2 ASP A 19 5.678 -9.824 1.742 1.00 0.00 H new ATOM 0 HB3 ASP A 19 3.979 -9.769 1.318 1.00 0.00 H new ATOM 300 N ASP A 20 4.262 -6.816 -0.861 1.00 0.00 N ATOM 301 CA ASP A 20 3.308 -6.171 -1.770 1.00 0.00 C ATOM 302 C ASP A 20 2.053 -7.011 -1.959 1.00 0.00 C ATOM 303 O ASP A 20 0.946 -6.476 -2.021 1.00 0.00 O ATOM 304 CB ASP A 20 3.921 -5.914 -3.145 1.00 0.00 C ATOM 305 CG ASP A 20 5.245 -5.188 -3.081 1.00 0.00 C ATOM 306 OD1 ASP A 20 5.235 -3.948 -2.938 1.00 0.00 O ATOM 307 OD2 ASP A 20 6.290 -5.859 -3.171 1.00 0.00 O ATOM 0 H ASP A 20 5.204 -6.917 -1.239 1.00 0.00 H new ATOM 0 HA ASP A 20 3.046 -5.222 -1.303 1.00 0.00 H new ATOM 0 HB2 ASP A 20 4.061 -6.866 -3.657 1.00 0.00 H new ATOM 0 HB3 ASP A 20 3.222 -5.330 -3.744 1.00 0.00 H new ATOM 312 N SER A 21 2.229 -8.329 -2.019 1.00 0.00 N ATOM 313 CA SER A 21 1.120 -9.256 -2.230 1.00 0.00 C ATOM 314 C SER A 21 0.074 -9.155 -1.124 1.00 0.00 C ATOM 315 O SER A 21 -1.072 -9.563 -1.307 1.00 0.00 O ATOM 316 CB SER A 21 1.651 -10.685 -2.327 1.00 0.00 C ATOM 317 OG SER A 21 2.881 -10.711 -3.037 1.00 0.00 O ATOM 0 H SER A 21 3.138 -8.782 -1.923 1.00 0.00 H new ATOM 0 HA SER A 21 0.631 -8.984 -3.165 1.00 0.00 H new ATOM 0 HB2 SER A 21 1.793 -11.095 -1.327 1.00 0.00 H new ATOM 0 HB3 SER A 21 0.920 -11.318 -2.831 1.00 0.00 H new ATOM 0 HG SER A 21 3.626 -10.723 -2.400 1.00 0.00 H new ATOM 323 N GLU A 22 0.467 -8.615 0.020 1.00 0.00 N ATOM 324 CA GLU A 22 -0.453 -8.453 1.130 1.00 0.00 C ATOM 325 C GLU A 22 -1.365 -7.265 0.883 1.00 0.00 C ATOM 326 O GLU A 22 -2.529 -7.272 1.279 1.00 0.00 O ATOM 327 CB GLU A 22 0.302 -8.254 2.439 1.00 0.00 C ATOM 328 CG GLU A 22 0.967 -9.514 2.953 1.00 0.00 C ATOM 329 CD GLU A 22 0.910 -9.608 4.459 1.00 0.00 C ATOM 330 OE1 GLU A 22 1.763 -8.999 5.128 1.00 0.00 O ATOM 331 OE2 GLU A 22 -0.003 -10.282 4.982 1.00 0.00 O ATOM 0 H GLU A 22 1.414 -8.283 0.201 1.00 0.00 H new ATOM 0 HA GLU A 22 -1.052 -9.361 1.208 1.00 0.00 H new ATOM 0 HB2 GLU A 22 1.061 -7.484 2.298 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.390 -7.884 3.195 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.479 -10.386 2.516 1.00 0.00 H new ATOM 0 HG3 GLU A 22 2.007 -9.534 2.627 1.00 0.00 H new ATOM 338 N CYS A 23 -0.837 -6.257 0.206 1.00 0.00 N ATOM 339 CA CYS A 23 -1.602 -5.057 -0.083 1.00 0.00 C ATOM 340 C CYS A 23 -2.536 -5.292 -1.256 1.00 0.00 C ATOM 341 O CYS A 23 -2.168 -5.931 -2.241 1.00 0.00 O ATOM 342 CB CYS A 23 -0.673 -3.883 -0.389 1.00 0.00 C ATOM 343 SG CYS A 23 0.378 -3.382 1.011 1.00 0.00 S ATOM 0 H CYS A 23 0.118 -6.247 -0.153 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.194 -4.814 0.799 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -0.035 -4.149 -1.232 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -1.275 -3.029 -0.702 1.00 0.00 H new ATOM 348 N ILE A 24 -3.740 -4.757 -1.134 1.00 0.00 N ATOM 349 CA ILE A 24 -4.769 -4.882 -2.160 1.00 0.00 C ATOM 350 C ILE A 24 -4.272 -4.433 -3.537 1.00 0.00 C ATOM 351 O ILE A 24 -4.600 -5.039 -4.554 1.00 0.00 O ATOM 352 CB ILE A 24 -6.017 -4.061 -1.765 1.00 0.00 C ATOM 353 CG1 ILE A 24 -7.094 -4.149 -2.850 1.00 0.00 C ATOM 354 CG2 ILE A 24 -5.650 -2.607 -1.479 1.00 0.00 C ATOM 355 CD1 ILE A 24 -8.331 -3.340 -2.537 1.00 0.00 C ATOM 0 H ILE A 24 -4.035 -4.221 -0.318 1.00 0.00 H new ATOM 0 HA ILE A 24 -5.027 -5.939 -2.229 1.00 0.00 H new ATOM 0 HB ILE A 24 -6.424 -4.490 -0.849 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -6.675 -3.806 -3.796 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -7.377 -5.193 -2.987 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -6.547 -2.053 -1.204 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -4.933 -2.567 -0.659 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -5.207 -2.161 -2.370 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -9.051 -3.448 -3.348 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -8.774 -3.698 -1.608 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -8.061 -2.289 -2.430 1.00 0.00 H new ATOM 367 N THR A 25 -3.480 -3.375 -3.561 1.00 0.00 N ATOM 368 CA THR A 25 -2.954 -2.843 -4.813 1.00 0.00 C ATOM 369 C THR A 25 -1.525 -3.307 -5.099 1.00 0.00 C ATOM 370 O THR A 25 -0.870 -2.781 -5.997 1.00 0.00 O ATOM 371 CB THR A 25 -2.995 -1.308 -4.802 1.00 0.00 C ATOM 372 OG1 THR A 25 -3.349 -0.844 -3.489 1.00 0.00 O ATOM 373 CG2 THR A 25 -3.999 -0.789 -5.818 1.00 0.00 C ATOM 0 H THR A 25 -3.185 -2.865 -2.729 1.00 0.00 H new ATOM 0 HA THR A 25 -3.593 -3.230 -5.606 1.00 0.00 H new ATOM 0 HB THR A 25 -2.007 -0.932 -5.069 1.00 0.00 H new ATOM 0 HG1 THR A 25 -2.534 -0.674 -2.971 1.00 0.00 H new ATOM 0 HG21 THR A 25 -4.012 0.301 -5.793 1.00 0.00 H new ATOM 0 HG22 THR A 25 -3.715 -1.126 -6.815 1.00 0.00 H new ATOM 0 HG23 THR A 25 -4.991 -1.169 -5.576 1.00 0.00 H new ATOM 381 N ARG A 26 -1.061 -4.299 -4.336 1.00 0.00 N ATOM 382 CA ARG A 26 0.292 -4.851 -4.488 1.00 0.00 C ATOM 383 C ARG A 26 1.359 -3.753 -4.492 1.00 0.00 C ATOM 384 O ARG A 26 2.163 -3.650 -5.417 1.00 0.00 O ATOM 385 CB ARG A 26 0.391 -5.702 -5.760 1.00 0.00 C ATOM 386 CG ARG A 26 1.645 -6.563 -5.811 1.00 0.00 C ATOM 387 CD ARG A 26 1.318 -8.033 -6.007 1.00 0.00 C ATOM 388 NE ARG A 26 2.329 -8.905 -5.402 1.00 0.00 N ATOM 389 CZ ARG A 26 3.507 -9.197 -5.956 1.00 0.00 C ATOM 390 NH1 ARG A 26 3.840 -8.691 -7.141 1.00 0.00 N ATOM 391 NH2 ARG A 26 4.351 -9.998 -5.318 1.00 0.00 N ATOM 0 H ARG A 26 -1.608 -4.742 -3.598 1.00 0.00 H new ATOM 0 HA ARG A 26 0.481 -5.489 -3.624 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -0.486 -6.345 -5.828 1.00 0.00 H new ATOM 0 HB3 ARG A 26 0.373 -5.046 -6.630 1.00 0.00 H new ATOM 0 HG2 ARG A 26 2.286 -6.223 -6.624 1.00 0.00 H new ATOM 0 HG3 ARG A 26 2.209 -6.437 -4.887 1.00 0.00 H new ATOM 0 HD2 ARG A 26 0.344 -8.249 -5.569 1.00 0.00 H new ATOM 0 HD3 ARG A 26 1.244 -8.249 -7.073 1.00 0.00 H new ATOM 0 HE ARG A 26 2.117 -9.318 -4.494 1.00 0.00 H new ATOM 0 HH11 ARG A 26 3.193 -8.075 -7.633 1.00 0.00 H new ATOM 0 HH12 ARG A 26 4.743 -8.919 -7.558 1.00 0.00 H new ATOM 0 HH21 ARG A 26 4.097 -10.386 -4.410 1.00 0.00 H new ATOM 0 HH22 ARG A 26 5.253 -10.225 -5.736 1.00 0.00 H new ATOM 405 N LEU A 27 1.355 -2.934 -3.452 1.00 0.00 N ATOM 406 CA LEU A 27 2.327 -1.859 -3.320 1.00 0.00 C ATOM 407 C LEU A 27 2.687 -1.677 -1.852 1.00 0.00 C ATOM 408 O LEU A 27 1.990 -0.979 -1.105 1.00 0.00 O ATOM 409 CB LEU A 27 1.786 -0.554 -3.913 1.00 0.00 C ATOM 410 CG LEU A 27 2.851 0.370 -4.513 1.00 0.00 C ATOM 411 CD1 LEU A 27 2.275 1.173 -5.667 1.00 0.00 C ATOM 412 CD2 LEU A 27 3.416 1.298 -3.449 1.00 0.00 C ATOM 0 H LEU A 27 0.687 -2.993 -2.684 1.00 0.00 H new ATOM 0 HA LEU A 27 3.225 -2.125 -3.877 1.00 0.00 H new ATOM 0 HB2 LEU A 27 1.059 -0.797 -4.687 1.00 0.00 H new ATOM 0 HB3 LEU A 27 1.252 -0.011 -3.133 1.00 0.00 H new ATOM 0 HG LEU A 27 3.662 -0.249 -4.896 1.00 0.00 H new ATOM 0 HD11 LEU A 27 3.047 1.823 -6.079 1.00 0.00 H new ATOM 0 HD12 LEU A 27 1.921 0.493 -6.442 1.00 0.00 H new ATOM 0 HD13 LEU A 27 1.443 1.780 -5.309 1.00 0.00 H new ATOM 0 HD21 LEU A 27 4.171 1.946 -3.895 1.00 0.00 H new ATOM 0 HD22 LEU A 27 2.613 1.908 -3.034 1.00 0.00 H new ATOM 0 HD23 LEU A 27 3.870 0.706 -2.654 1.00 0.00 H new ATOM 424 N CYS A 28 3.763 -2.327 -1.445 1.00 0.00 N ATOM 425 CA CYS A 28 4.231 -2.274 -0.073 1.00 0.00 C ATOM 426 C CYS A 28 5.210 -1.119 0.109 1.00 0.00 C ATOM 427 O CYS A 28 6.419 -1.272 -0.066 1.00 0.00 O ATOM 428 CB CYS A 28 4.892 -3.605 0.289 1.00 0.00 C ATOM 429 SG CYS A 28 4.922 -3.968 2.071 1.00 0.00 S ATOM 0 H CYS A 28 4.337 -2.907 -2.058 1.00 0.00 H new ATOM 0 HA CYS A 28 3.384 -2.106 0.592 1.00 0.00 H new ATOM 0 HB2 CYS A 28 4.366 -4.410 -0.225 1.00 0.00 H new ATOM 0 HB3 CYS A 28 5.915 -3.603 -0.086 1.00 0.00 H new ATOM 434 N ARG A 29 4.684 0.040 0.472 1.00 0.00 N ATOM 435 CA ARG A 29 5.509 1.220 0.652 1.00 0.00 C ATOM 436 C ARG A 29 5.811 1.476 2.125 1.00 0.00 C ATOM 437 O ARG A 29 4.901 1.677 2.927 1.00 0.00 O ATOM 438 CB ARG A 29 4.829 2.443 0.032 1.00 0.00 C ATOM 439 CG ARG A 29 5.745 3.650 -0.081 1.00 0.00 C ATOM 440 CD ARG A 29 5.468 4.453 -1.343 1.00 0.00 C ATOM 441 NE ARG A 29 4.294 5.315 -1.211 1.00 0.00 N ATOM 442 CZ ARG A 29 4.169 6.493 -1.830 1.00 0.00 C ATOM 443 NH1 ARG A 29 5.122 6.929 -2.639 1.00 0.00 N ATOM 444 NH2 ARG A 29 3.081 7.232 -1.664 1.00 0.00 N ATOM 0 H ARG A 29 3.690 0.187 0.647 1.00 0.00 H new ATOM 0 HA ARG A 29 6.457 1.041 0.144 1.00 0.00 H new ATOM 0 HB2 ARG A 29 4.461 2.181 -0.960 1.00 0.00 H new ATOM 0 HB3 ARG A 29 3.960 2.710 0.634 1.00 0.00 H new ATOM 0 HG2 ARG A 29 5.614 4.289 0.792 1.00 0.00 H new ATOM 0 HG3 ARG A 29 6.784 3.319 -0.081 1.00 0.00 H new ATOM 0 HD2 ARG A 29 6.339 5.064 -1.580 1.00 0.00 H new ATOM 0 HD3 ARG A 29 5.321 3.770 -2.180 1.00 0.00 H new ATOM 0 HE ARG A 29 3.529 5.000 -0.614 1.00 0.00 H new ATOM 0 HH11 ARG A 29 5.958 6.365 -2.793 1.00 0.00 H new ATOM 0 HH12 ARG A 29 5.020 7.829 -3.108 1.00 0.00 H new ATOM 0 HH21 ARG A 29 2.329 6.903 -1.059 1.00 0.00 H new ATOM 0 HH22 ARG A 29 2.996 8.129 -2.141 1.00 0.00 H new ATOM 458 N LYS A 30 7.103 1.428 2.459 1.00 0.00 N ATOM 459 CA LYS A 30 7.620 1.683 3.811 1.00 0.00 C ATOM 460 C LYS A 30 6.879 0.891 4.887 1.00 0.00 C ATOM 461 O LYS A 30 6.483 1.435 5.921 1.00 0.00 O ATOM 462 CB LYS A 30 7.653 3.194 4.139 1.00 0.00 C ATOM 463 CG LYS A 30 6.294 3.880 4.230 1.00 0.00 C ATOM 464 CD LYS A 30 6.414 5.276 4.820 1.00 0.00 C ATOM 465 CE LYS A 30 6.911 5.232 6.256 1.00 0.00 C ATOM 466 NZ LYS A 30 7.150 6.594 6.806 1.00 0.00 N ATOM 0 H LYS A 30 7.836 1.206 1.785 1.00 0.00 H new ATOM 0 HA LYS A 30 8.649 1.323 3.815 1.00 0.00 H new ATOM 0 HB2 LYS A 30 8.172 3.330 5.088 1.00 0.00 H new ATOM 0 HB3 LYS A 30 8.245 3.700 3.376 1.00 0.00 H new ATOM 0 HG2 LYS A 30 5.848 3.940 3.237 1.00 0.00 H new ATOM 0 HG3 LYS A 30 5.623 3.280 4.845 1.00 0.00 H new ATOM 0 HD2 LYS A 30 7.098 5.870 4.215 1.00 0.00 H new ATOM 0 HD3 LYS A 30 5.444 5.772 4.784 1.00 0.00 H new ATOM 0 HE2 LYS A 30 6.180 4.714 6.877 1.00 0.00 H new ATOM 0 HE3 LYS A 30 7.835 4.655 6.302 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 7.488 6.518 7.787 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 7.866 7.080 6.230 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 6.263 7.137 6.786 1.00 0.00 H new ATOM 480 N ARG A 31 6.704 -0.401 4.619 1.00 0.00 N ATOM 481 CA ARG A 31 6.047 -1.328 5.553 1.00 0.00 C ATOM 482 C ARG A 31 4.557 -1.004 5.723 1.00 0.00 C ATOM 483 O ARG A 31 3.923 -1.395 6.710 1.00 0.00 O ATOM 484 CB ARG A 31 6.765 -1.306 6.913 1.00 0.00 C ATOM 485 CG ARG A 31 6.398 -2.460 7.833 1.00 0.00 C ATOM 486 CD ARG A 31 6.486 -2.044 9.293 1.00 0.00 C ATOM 487 NE ARG A 31 5.754 -2.953 10.178 1.00 0.00 N ATOM 488 CZ ARG A 31 4.459 -2.819 10.479 1.00 0.00 C ATOM 489 NH1 ARG A 31 3.739 -1.854 9.914 1.00 0.00 N ATOM 490 NH2 ARG A 31 3.881 -3.659 11.334 1.00 0.00 N ATOM 0 H ARG A 31 7.011 -0.840 3.751 1.00 0.00 H new ATOM 0 HA ARG A 31 6.115 -2.331 5.131 1.00 0.00 H new ATOM 0 HB2 ARG A 31 7.842 -1.321 6.743 1.00 0.00 H new ATOM 0 HB3 ARG A 31 6.535 -0.367 7.417 1.00 0.00 H new ATOM 0 HG2 ARG A 31 5.387 -2.801 7.609 1.00 0.00 H new ATOM 0 HG3 ARG A 31 7.066 -3.302 7.650 1.00 0.00 H new ATOM 0 HD2 ARG A 31 7.533 -2.011 9.596 1.00 0.00 H new ATOM 0 HD3 ARG A 31 6.090 -1.035 9.405 1.00 0.00 H new ATOM 0 HE ARG A 31 6.263 -3.735 10.589 1.00 0.00 H new ATOM 0 HH11 ARG A 31 4.175 -1.215 9.250 1.00 0.00 H new ATOM 0 HH12 ARG A 31 2.751 -1.753 10.145 1.00 0.00 H new ATOM 0 HH21 ARG A 31 4.427 -4.407 11.761 1.00 0.00 H new ATOM 0 HH22 ARG A 31 2.892 -3.554 11.562 1.00 0.00 H new ATOM 504 N ARG A 32 3.999 -0.286 4.765 1.00 0.00 N ATOM 505 CA ARG A 32 2.592 0.069 4.799 1.00 0.00 C ATOM 506 C ARG A 32 1.979 -0.119 3.429 1.00 0.00 C ATOM 507 O ARG A 32 2.684 -0.214 2.426 1.00 0.00 O ATOM 508 CB ARG A 32 2.392 1.514 5.243 1.00 0.00 C ATOM 509 CG ARG A 32 2.404 1.705 6.750 1.00 0.00 C ATOM 510 CD ARG A 32 1.036 2.132 7.268 1.00 0.00 C ATOM 511 NE ARG A 32 0.565 3.369 6.637 1.00 0.00 N ATOM 512 CZ ARG A 32 -0.399 3.418 5.711 1.00 0.00 C ATOM 513 NH1 ARG A 32 -1.011 2.305 5.328 1.00 0.00 N ATOM 514 NH2 ARG A 32 -0.755 4.582 5.178 1.00 0.00 N ATOM 0 H ARG A 32 4.502 0.064 3.950 1.00 0.00 H new ATOM 0 HA ARG A 32 2.103 -0.585 5.520 1.00 0.00 H new ATOM 0 HB2 ARG A 32 3.176 2.130 4.803 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.443 1.876 4.849 1.00 0.00 H new ATOM 0 HG2 ARG A 32 2.704 0.775 7.234 1.00 0.00 H new ATOM 0 HG3 ARG A 32 3.147 2.457 7.017 1.00 0.00 H new ATOM 0 HD2 ARG A 32 0.315 1.335 7.084 1.00 0.00 H new ATOM 0 HD3 ARG A 32 1.086 2.273 8.348 1.00 0.00 H new ATOM 0 HE ARG A 32 1.000 4.247 6.922 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -0.747 1.410 5.740 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -1.746 2.344 4.622 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -0.293 5.441 5.475 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -1.490 4.616 4.472 1.00 0.00 H new ATOM 528 N CYS A 33 0.668 -0.186 3.395 1.00 0.00 N ATOM 529 CA CYS A 33 -0.037 -0.359 2.140 1.00 0.00 C ATOM 530 C CYS A 33 -0.404 0.984 1.537 1.00 0.00 C ATOM 531 O CYS A 33 -0.457 2.005 2.229 1.00 0.00 O ATOM 532 CB CYS A 33 -1.285 -1.212 2.323 1.00 0.00 C ATOM 533 SG CYS A 33 -0.940 -2.991 2.508 1.00 0.00 S ATOM 0 H CYS A 33 0.067 -0.124 4.217 1.00 0.00 H new ATOM 0 HA CYS A 33 0.633 -0.877 1.454 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.826 -0.863 3.202 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.942 -1.066 1.466 1.00 0.00 H new ATOM 538 N SER A 34 -0.670 0.963 0.246 1.00 0.00 N ATOM 539 CA SER A 34 -1.031 2.155 -0.498 1.00 0.00 C ATOM 540 C SER A 34 -1.596 1.761 -1.855 1.00 0.00 C ATOM 541 O SER A 34 -1.521 0.594 -2.243 1.00 0.00 O ATOM 542 CB SER A 34 0.191 3.069 -0.666 1.00 0.00 C ATOM 543 OG SER A 34 1.398 2.325 -0.642 1.00 0.00 O ATOM 0 H SER A 34 -0.642 0.115 -0.320 1.00 0.00 H new ATOM 0 HA SER A 34 -1.793 2.704 0.055 1.00 0.00 H new ATOM 0 HB2 SER A 34 0.115 3.612 -1.608 1.00 0.00 H new ATOM 0 HB3 SER A 34 0.204 3.813 0.131 1.00 0.00 H new ATOM 0 HG SER A 34 2.159 2.932 -0.753 1.00 0.00 H new ATOM 549 N LEU A 35 -2.180 2.721 -2.557 1.00 0.00 N ATOM 550 CA LEU A 35 -2.742 2.473 -3.877 1.00 0.00 C ATOM 551 C LEU A 35 -1.645 2.596 -4.921 1.00 0.00 C ATOM 552 O LEU A 35 -0.483 2.314 -4.634 1.00 0.00 O ATOM 553 CB LEU A 35 -3.879 3.462 -4.161 1.00 0.00 C ATOM 554 CG LEU A 35 -5.025 3.441 -3.149 1.00 0.00 C ATOM 555 CD1 LEU A 35 -6.047 4.517 -3.478 1.00 0.00 C ATOM 556 CD2 LEU A 35 -5.684 2.070 -3.116 1.00 0.00 C ATOM 0 H LEU A 35 -2.277 3.683 -2.233 1.00 0.00 H new ATOM 0 HA LEU A 35 -3.154 1.465 -3.916 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -3.464 4.469 -4.195 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -4.285 3.251 -5.150 1.00 0.00 H new ATOM 0 HG LEU A 35 -4.614 3.648 -2.161 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -6.855 4.487 -2.747 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -5.567 5.495 -3.449 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -6.452 4.341 -4.474 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -6.497 2.075 -2.390 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -6.080 1.833 -4.103 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -4.947 1.319 -2.831 1.00 0.00 H new ATOM 568 N SER A 36 -2.012 2.986 -6.124 1.00 0.00 N ATOM 569 CA SER A 36 -1.050 3.171 -7.203 1.00 0.00 C ATOM 570 C SER A 36 -0.193 4.417 -6.948 1.00 0.00 C ATOM 571 O SER A 36 -0.290 5.412 -7.660 1.00 0.00 O ATOM 572 CB SER A 36 -1.792 3.289 -8.533 1.00 0.00 C ATOM 573 OG SER A 36 -2.914 2.419 -8.556 1.00 0.00 O ATOM 0 H SER A 36 -2.978 3.184 -6.386 1.00 0.00 H new ATOM 0 HA SER A 36 -0.386 2.308 -7.244 1.00 0.00 H new ATOM 0 HB2 SER A 36 -2.119 4.318 -8.684 1.00 0.00 H new ATOM 0 HB3 SER A 36 -1.119 3.045 -9.355 1.00 0.00 H new ATOM 0 HG SER A 36 -3.379 2.508 -9.414 1.00 0.00 H new ATOM 579 N VAL A 37 0.637 4.337 -5.916 1.00 0.00 N ATOM 580 CA VAL A 37 1.515 5.421 -5.516 1.00 0.00 C ATOM 581 C VAL A 37 2.845 4.840 -5.056 1.00 0.00 C ATOM 582 O VAL A 37 3.051 4.566 -3.875 1.00 0.00 O ATOM 583 CB VAL A 37 0.898 6.283 -4.382 1.00 0.00 C ATOM 584 CG1 VAL A 37 -0.062 7.313 -4.954 1.00 0.00 C ATOM 585 CG2 VAL A 37 0.186 5.413 -3.349 1.00 0.00 C ATOM 0 H VAL A 37 0.718 3.507 -5.329 1.00 0.00 H new ATOM 0 HA VAL A 37 1.662 6.073 -6.377 1.00 0.00 H new ATOM 0 HB VAL A 37 1.714 6.804 -3.881 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -0.484 7.907 -4.143 1.00 0.00 H new ATOM 0 HG12 VAL A 37 0.474 7.967 -5.642 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -0.865 6.805 -5.487 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -0.235 6.046 -2.568 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -0.614 4.854 -3.834 1.00 0.00 H new ATOM 0 HG23 VAL A 37 0.898 4.717 -2.906 1.00 0.00 H new ATOM 595 N ALA A 38 3.727 4.613 -6.007 1.00 0.00 N ATOM 596 CA ALA A 38 5.035 4.046 -5.722 1.00 0.00 C ATOM 597 C ALA A 38 6.032 5.132 -5.335 1.00 0.00 C ATOM 598 O ALA A 38 6.713 5.030 -4.311 1.00 0.00 O ATOM 599 CB ALA A 38 5.543 3.261 -6.923 1.00 0.00 C ATOM 0 H ALA A 38 3.562 4.813 -6.993 1.00 0.00 H new ATOM 0 HA ALA A 38 4.933 3.367 -4.876 1.00 0.00 H new ATOM 0 HB1 ALA A 38 6.523 2.842 -6.696 1.00 0.00 H new ATOM 0 HB2 ALA A 38 4.847 2.453 -7.151 1.00 0.00 H new ATOM 0 HB3 ALA A 38 5.623 3.925 -7.784 1.00 0.00 H new ATOM 605 N GLN A 39 6.102 6.177 -6.144 1.00 0.00 N ATOM 606 CA GLN A 39 7.022 7.277 -5.891 1.00 0.00 C ATOM 607 C GLN A 39 6.258 8.575 -5.673 1.00 0.00 C ATOM 608 O GLN A 39 6.842 9.607 -5.343 1.00 0.00 O ATOM 609 CB GLN A 39 8.023 7.431 -7.042 1.00 0.00 C ATOM 610 CG GLN A 39 7.397 7.801 -8.382 1.00 0.00 C ATOM 611 CD GLN A 39 7.212 6.604 -9.295 1.00 0.00 C ATOM 612 OE1 GLN A 39 8.167 6.118 -9.899 1.00 0.00 O ATOM 613 NE2 GLN A 39 5.982 6.139 -9.431 1.00 0.00 N ATOM 0 H GLN A 39 5.532 6.288 -6.983 1.00 0.00 H new ATOM 0 HA GLN A 39 7.581 7.047 -4.984 1.00 0.00 H new ATOM 0 HB2 GLN A 39 8.752 8.196 -6.773 1.00 0.00 H new ATOM 0 HB3 GLN A 39 8.571 6.496 -7.158 1.00 0.00 H new ATOM 0 HG2 GLN A 39 6.430 8.272 -8.208 1.00 0.00 H new ATOM 0 HG3 GLN A 39 8.026 8.539 -8.880 1.00 0.00 H new ATOM 0 HE21 GLN A 39 5.215 6.568 -8.914 1.00 0.00 H new ATOM 0 HE22 GLN A 39 5.800 5.351 -10.053 1.00 0.00 H new ATOM 622 N GLU A 40 4.950 8.508 -5.863 1.00 0.00 N ATOM 623 CA GLU A 40 4.085 9.661 -5.688 1.00 0.00 C ATOM 624 C GLU A 40 3.323 9.551 -4.368 1.00 0.00 C ATOM 625 O GLU A 40 3.958 9.186 -3.354 1.00 0.00 O ATOM 626 CB GLU A 40 3.118 9.793 -6.877 1.00 0.00 C ATOM 627 CG GLU A 40 2.454 8.484 -7.304 1.00 0.00 C ATOM 628 CD GLU A 40 3.331 7.639 -8.214 1.00 0.00 C ATOM 629 OE1 GLU A 40 3.404 7.931 -9.420 1.00 0.00 O ATOM 630 OE2 GLU A 40 3.956 6.674 -7.717 1.00 0.00 O ATOM 631 OXT GLU A 40 2.106 9.817 -4.344 1.00 0.00 O ATOM 0 H GLU A 40 4.461 7.657 -6.141 1.00 0.00 H new ATOM 0 HA GLU A 40 4.698 10.561 -5.654 1.00 0.00 H new ATOM 0 HB2 GLU A 40 2.341 10.512 -6.618 1.00 0.00 H new ATOM 0 HB3 GLU A 40 3.662 10.204 -7.727 1.00 0.00 H new ATOM 0 HG2 GLU A 40 2.200 7.906 -6.416 1.00 0.00 H new ATOM 0 HG3 GLU A 40 1.519 8.708 -7.817 1.00 0.00 H new TER 638 GLU A 40