USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=8 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+ -169:sc= 2.22 (180deg=2.01) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot -80:sc= 0.0784 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 92:sc= 1.69 USER MOD Single : A 25 THR OG1 : rot 131:sc= 0.704 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 10:sc= 1.15 USER MOD Single : A 36 SER OG : rot -65:sc= 1.23 USER MOD Single : A 39 GLN : amide:sc= 1.1 K(o=1.1,f=-0.065) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -3.711 2.365 -11.526 1.00 0.00 N ATOM 2 CA MET A 1 -4.279 3.563 -12.183 1.00 0.00 C ATOM 3 C MET A 1 -5.377 4.190 -11.327 1.00 0.00 C ATOM 4 O MET A 1 -5.217 5.292 -10.806 1.00 0.00 O ATOM 5 CB MET A 1 -4.845 3.193 -13.559 1.00 0.00 C ATOM 6 CG MET A 1 -5.440 4.372 -14.317 1.00 0.00 C ATOM 7 SD MET A 1 -6.352 3.860 -15.787 1.00 0.00 S ATOM 8 CE MET A 1 -6.857 5.448 -16.448 1.00 0.00 C ATOM 0 H1 MET A 1 -2.851 2.068 -12.030 1.00 0.00 H new ATOM 0 H2 MET A 1 -3.474 2.590 -10.539 1.00 0.00 H new ATOM 0 H3 MET A 1 -4.408 1.594 -11.547 1.00 0.00 H new ATOM 0 HA MET A 1 -3.478 4.292 -12.305 1.00 0.00 H new ATOM 0 HB2 MET A 1 -4.051 2.750 -14.161 1.00 0.00 H new ATOM 0 HB3 MET A 1 -5.613 2.430 -13.432 1.00 0.00 H new ATOM 0 HG2 MET A 1 -6.106 4.926 -13.655 1.00 0.00 H new ATOM 0 HG3 MET A 1 -4.640 5.053 -14.608 1.00 0.00 H new ATOM 0 HE1 MET A 1 -7.432 5.296 -17.361 1.00 0.00 H new ATOM 0 HE2 MET A 1 -7.472 5.969 -15.714 1.00 0.00 H new ATOM 0 HE3 MET A 1 -5.974 6.047 -16.671 1.00 0.00 H new ATOM 20 N THR A 2 -6.495 3.489 -11.193 1.00 0.00 N ATOM 21 CA THR A 2 -7.618 3.986 -10.415 1.00 0.00 C ATOM 22 C THR A 2 -7.567 3.488 -8.971 1.00 0.00 C ATOM 23 O THR A 2 -7.567 2.282 -8.721 1.00 0.00 O ATOM 24 CB THR A 2 -8.947 3.554 -11.056 1.00 0.00 C ATOM 25 OG1 THR A 2 -8.733 3.242 -12.442 1.00 0.00 O ATOM 26 CG2 THR A 2 -9.991 4.653 -10.933 1.00 0.00 C ATOM 0 H THR A 2 -6.647 2.573 -11.615 1.00 0.00 H new ATOM 0 HA THR A 2 -7.551 5.074 -10.407 1.00 0.00 H new ATOM 0 HB THR A 2 -9.314 2.671 -10.532 1.00 0.00 H new ATOM 0 HG1 THR A 2 -9.580 2.965 -12.850 1.00 0.00 H new ATOM 0 HG21 THR A 2 -10.922 4.323 -11.394 1.00 0.00 H new ATOM 0 HG22 THR A 2 -10.165 4.873 -9.880 1.00 0.00 H new ATOM 0 HG23 THR A 2 -9.635 5.551 -11.437 1.00 0.00 H new ATOM 34 N PRO A 3 -7.513 4.417 -8.006 1.00 0.00 N ATOM 35 CA PRO A 3 -7.467 4.079 -6.584 1.00 0.00 C ATOM 36 C PRO A 3 -8.832 3.645 -6.047 1.00 0.00 C ATOM 37 O PRO A 3 -9.630 4.469 -5.600 1.00 0.00 O ATOM 38 CB PRO A 3 -7.015 5.385 -5.928 1.00 0.00 C ATOM 39 CG PRO A 3 -7.483 6.461 -6.848 1.00 0.00 C ATOM 40 CD PRO A 3 -7.472 5.875 -8.234 1.00 0.00 C ATOM 0 HA PRO A 3 -6.806 3.236 -6.381 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -7.449 5.499 -4.935 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -5.932 5.412 -5.808 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -8.484 6.795 -6.576 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -6.830 7.332 -6.790 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -8.329 6.212 -8.817 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -6.578 6.168 -8.784 1.00 0.00 H new ATOM 48 N PHE A 4 -9.092 2.347 -6.093 1.00 0.00 N ATOM 49 CA PHE A 4 -10.353 1.802 -5.620 1.00 0.00 C ATOM 50 C PHE A 4 -10.112 0.609 -4.708 1.00 0.00 C ATOM 51 O PHE A 4 -10.066 -0.539 -5.155 1.00 0.00 O ATOM 52 CB PHE A 4 -11.242 1.400 -6.799 1.00 0.00 C ATOM 53 CG PHE A 4 -12.299 2.417 -7.124 1.00 0.00 C ATOM 54 CD1 PHE A 4 -13.519 2.398 -6.470 1.00 0.00 C ATOM 55 CD2 PHE A 4 -12.069 3.393 -8.080 1.00 0.00 C ATOM 56 CE1 PHE A 4 -14.493 3.333 -6.764 1.00 0.00 C ATOM 57 CE2 PHE A 4 -13.039 4.332 -8.379 1.00 0.00 C ATOM 58 CZ PHE A 4 -14.253 4.301 -7.719 1.00 0.00 C ATOM 0 H PHE A 4 -8.442 1.649 -6.455 1.00 0.00 H new ATOM 0 HA PHE A 4 -10.866 2.576 -5.049 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -10.617 1.243 -7.678 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -11.722 0.447 -6.574 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -13.712 1.644 -5.721 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -11.121 3.421 -8.598 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -15.441 3.307 -6.247 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -12.848 5.088 -9.127 1.00 0.00 H new ATOM 0 HZ PHE A 4 -15.013 5.033 -7.950 1.00 0.00 H new ATOM 68 N TRP A 5 -9.932 0.893 -3.430 1.00 0.00 N ATOM 69 CA TRP A 5 -9.704 -0.148 -2.440 1.00 0.00 C ATOM 70 C TRP A 5 -11.022 -0.824 -2.070 1.00 0.00 C ATOM 71 O TRP A 5 -12.101 -0.296 -2.338 1.00 0.00 O ATOM 72 CB TRP A 5 -9.024 0.432 -1.189 1.00 0.00 C ATOM 73 CG TRP A 5 -9.945 1.202 -0.285 1.00 0.00 C ATOM 74 CD1 TRP A 5 -10.478 0.771 0.897 1.00 0.00 C ATOM 75 CD2 TRP A 5 -10.436 2.535 -0.483 1.00 0.00 C ATOM 76 NE1 TRP A 5 -11.271 1.750 1.442 1.00 0.00 N ATOM 77 CE2 TRP A 5 -11.262 2.842 0.614 1.00 0.00 C ATOM 78 CE3 TRP A 5 -10.261 3.497 -1.483 1.00 0.00 C ATOM 79 CZ2 TRP A 5 -11.908 4.069 0.740 1.00 0.00 C ATOM 80 CZ3 TRP A 5 -10.902 4.714 -1.357 1.00 0.00 C ATOM 81 CH2 TRP A 5 -11.717 4.991 -0.253 1.00 0.00 C ATOM 0 H TRP A 5 -9.939 1.840 -3.051 1.00 0.00 H new ATOM 0 HA TRP A 5 -9.039 -0.896 -2.872 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -8.576 -0.384 -0.622 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -8.211 1.086 -1.502 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -10.301 -0.199 1.338 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -11.784 1.677 2.321 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -9.635 3.292 -2.339 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -12.537 4.285 1.591 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -10.772 5.464 -2.123 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -12.205 5.952 -0.184 1.00 0.00 H new ATOM 92 N ARG A 6 -10.930 -1.992 -1.455 1.00 0.00 N ATOM 93 CA ARG A 6 -12.109 -2.739 -1.055 1.00 0.00 C ATOM 94 C ARG A 6 -12.040 -3.069 0.426 1.00 0.00 C ATOM 95 O ARG A 6 -10.999 -3.494 0.924 1.00 0.00 O ATOM 96 CB ARG A 6 -12.226 -4.024 -1.878 1.00 0.00 C ATOM 97 CG ARG A 6 -12.647 -3.788 -3.321 1.00 0.00 C ATOM 98 CD ARG A 6 -12.385 -5.009 -4.189 1.00 0.00 C ATOM 99 NE ARG A 6 -10.970 -5.135 -4.553 1.00 0.00 N ATOM 100 CZ ARG A 6 -10.388 -6.282 -4.910 1.00 0.00 C ATOM 101 NH1 ARG A 6 -11.095 -7.408 -4.941 1.00 0.00 N ATOM 102 NH2 ARG A 6 -9.099 -6.302 -5.239 1.00 0.00 N ATOM 0 H ARG A 6 -10.046 -2.444 -1.222 1.00 0.00 H new ATOM 0 HA ARG A 6 -12.992 -2.126 -1.238 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -11.266 -4.540 -1.868 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -12.949 -4.686 -1.401 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -13.707 -3.538 -3.355 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -12.105 -2.932 -3.723 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -12.703 -5.906 -3.657 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -12.987 -4.945 -5.095 1.00 0.00 H new ATOM 0 HE ARG A 6 -10.394 -4.293 -4.532 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -12.084 -7.396 -4.692 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -10.648 -8.283 -5.214 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -8.554 -5.440 -5.219 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -8.656 -7.179 -5.512 1.00 0.00 H new ATOM 116 N GLY A 7 -13.151 -2.855 1.125 1.00 0.00 N ATOM 117 CA GLY A 7 -13.204 -3.134 2.550 1.00 0.00 C ATOM 118 C GLY A 7 -13.085 -4.612 2.852 1.00 0.00 C ATOM 119 O GLY A 7 -12.513 -5.002 3.866 1.00 0.00 O ATOM 0 H GLY A 7 -14.018 -2.492 0.729 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -12.400 -2.597 3.053 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -14.142 -2.757 2.957 1.00 0.00 H new ATOM 123 N VAL A 8 -13.630 -5.437 1.971 1.00 0.00 N ATOM 124 CA VAL A 8 -13.571 -6.879 2.146 1.00 0.00 C ATOM 125 C VAL A 8 -12.560 -7.491 1.185 1.00 0.00 C ATOM 126 O VAL A 8 -12.859 -7.735 0.015 1.00 0.00 O ATOM 127 CB VAL A 8 -14.945 -7.549 1.946 1.00 0.00 C ATOM 128 CG1 VAL A 8 -15.761 -7.482 3.228 1.00 0.00 C ATOM 129 CG2 VAL A 8 -15.711 -6.911 0.792 1.00 0.00 C ATOM 0 H VAL A 8 -14.118 -5.132 1.128 1.00 0.00 H new ATOM 0 HA VAL A 8 -13.258 -7.061 3.174 1.00 0.00 H new ATOM 0 HB VAL A 8 -14.773 -8.595 1.694 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -16.728 -7.959 3.069 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -15.228 -7.999 4.026 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -15.913 -6.440 3.509 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -16.675 -7.406 0.677 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -15.869 -5.853 1.001 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -15.137 -7.017 -0.129 1.00 0.00 H new ATOM 139 N SER A 9 -11.359 -7.717 1.695 1.00 0.00 N ATOM 140 CA SER A 9 -10.273 -8.291 0.914 1.00 0.00 C ATOM 141 C SER A 9 -9.032 -8.458 1.792 1.00 0.00 C ATOM 142 O SER A 9 -9.137 -8.774 2.978 1.00 0.00 O ATOM 143 CB SER A 9 -9.974 -7.405 -0.308 1.00 0.00 C ATOM 144 OG SER A 9 -9.628 -6.083 0.073 1.00 0.00 O ATOM 0 H SER A 9 -11.109 -7.508 2.662 1.00 0.00 H new ATOM 0 HA SER A 9 -10.570 -9.275 0.552 1.00 0.00 H new ATOM 0 HB2 SER A 9 -9.159 -7.843 -0.884 1.00 0.00 H new ATOM 0 HB3 SER A 9 -10.847 -7.379 -0.961 1.00 0.00 H new ATOM 0 HG SER A 9 -10.443 -5.574 0.267 1.00 0.00 H new ATOM 150 N LEU A 10 -7.867 -8.260 1.199 1.00 0.00 N ATOM 151 CA LEU A 10 -6.606 -8.371 1.908 1.00 0.00 C ATOM 152 C LEU A 10 -6.293 -7.059 2.620 1.00 0.00 C ATOM 153 O LEU A 10 -7.188 -6.431 3.178 1.00 0.00 O ATOM 154 CB LEU A 10 -5.473 -8.832 0.962 1.00 0.00 C ATOM 155 CG LEU A 10 -5.263 -8.043 -0.341 1.00 0.00 C ATOM 156 CD1 LEU A 10 -3.927 -8.417 -0.956 1.00 0.00 C ATOM 157 CD2 LEU A 10 -6.368 -8.314 -1.351 1.00 0.00 C ATOM 0 H LEU A 10 -7.770 -8.018 0.213 1.00 0.00 H new ATOM 0 HA LEU A 10 -6.689 -9.143 2.673 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.538 -8.809 1.522 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -5.660 -9.873 0.697 1.00 0.00 H new ATOM 0 HG LEU A 10 -5.283 -6.982 -0.090 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.782 -7.856 -1.879 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -3.125 -8.179 -0.257 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.913 -9.485 -1.174 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -6.182 -7.737 -2.257 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -6.386 -9.376 -1.594 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -7.329 -8.023 -0.926 1.00 0.00 H new ATOM 169 N ARG A 11 -5.047 -6.653 2.624 1.00 0.00 N ATOM 170 CA ARG A 11 -4.666 -5.422 3.310 1.00 0.00 C ATOM 171 C ARG A 11 -4.959 -4.196 2.449 1.00 0.00 C ATOM 172 O ARG A 11 -4.395 -4.034 1.366 1.00 0.00 O ATOM 173 CB ARG A 11 -3.188 -5.454 3.708 1.00 0.00 C ATOM 174 CG ARG A 11 -2.953 -5.710 5.189 1.00 0.00 C ATOM 175 CD ARG A 11 -3.757 -6.900 5.698 1.00 0.00 C ATOM 176 NE ARG A 11 -3.202 -8.180 5.260 1.00 0.00 N ATOM 177 CZ ARG A 11 -3.932 -9.247 4.947 1.00 0.00 C ATOM 178 NH1 ARG A 11 -5.261 -9.192 5.009 1.00 0.00 N ATOM 179 NH2 ARG A 11 -3.336 -10.372 4.570 1.00 0.00 N ATOM 0 H ARG A 11 -4.279 -7.145 2.167 1.00 0.00 H new ATOM 0 HA ARG A 11 -5.266 -5.351 4.217 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.683 -6.229 3.131 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.728 -4.504 3.436 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -1.892 -5.889 5.362 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -3.223 -4.820 5.758 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -3.787 -6.875 6.787 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -4.786 -6.815 5.348 1.00 0.00 H new ATOM 0 HE ARG A 11 -2.188 -8.260 5.190 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -5.723 -8.329 5.297 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -5.817 -10.012 4.768 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -2.318 -10.418 4.520 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -3.896 -11.190 4.330 1.00 0.00 H new ATOM 193 N PRO A 12 -5.878 -3.329 2.910 1.00 0.00 N ATOM 194 CA PRO A 12 -6.245 -2.107 2.199 1.00 0.00 C ATOM 195 C PRO A 12 -5.156 -1.043 2.317 1.00 0.00 C ATOM 196 O PRO A 12 -4.104 -1.291 2.899 1.00 0.00 O ATOM 197 CB PRO A 12 -7.531 -1.634 2.898 1.00 0.00 C ATOM 198 CG PRO A 12 -7.909 -2.729 3.843 1.00 0.00 C ATOM 199 CD PRO A 12 -6.644 -3.475 4.152 1.00 0.00 C ATOM 0 HA PRO A 12 -6.380 -2.283 1.132 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.364 -0.698 3.431 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.325 -1.451 2.174 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.352 -2.322 4.752 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.651 -3.390 3.395 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.119 -3.047 5.006 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.837 -4.521 4.389 1.00 0.00 H new ATOM 207 N ILE A 13 -5.418 0.143 1.782 1.00 0.00 N ATOM 208 CA ILE A 13 -4.447 1.235 1.821 1.00 0.00 C ATOM 209 C ILE A 13 -4.085 1.630 3.249 1.00 0.00 C ATOM 210 O ILE A 13 -2.908 1.737 3.589 1.00 0.00 O ATOM 211 CB ILE A 13 -4.961 2.474 1.045 1.00 0.00 C ATOM 212 CG1 ILE A 13 -4.102 3.705 1.354 1.00 0.00 C ATOM 213 CG2 ILE A 13 -6.428 2.747 1.363 1.00 0.00 C ATOM 214 CD1 ILE A 13 -4.363 4.878 0.434 1.00 0.00 C ATOM 0 H ILE A 13 -6.295 0.376 1.315 1.00 0.00 H new ATOM 0 HA ILE A 13 -3.545 0.864 1.335 1.00 0.00 H new ATOM 0 HB ILE A 13 -4.880 2.260 -0.021 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -4.284 4.015 2.383 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -3.050 3.429 1.286 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -6.764 3.621 0.806 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -7.029 1.883 1.079 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -6.540 2.932 2.431 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -3.718 5.711 0.715 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -4.153 4.587 -0.595 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -5.406 5.182 0.519 1.00 0.00 H new ATOM 226 N GLY A 14 -5.092 1.824 4.079 1.00 0.00 N ATOM 227 CA GLY A 14 -4.857 2.209 5.455 1.00 0.00 C ATOM 228 C GLY A 14 -4.496 1.032 6.337 1.00 0.00 C ATOM 229 O GLY A 14 -5.086 0.844 7.399 1.00 0.00 O ATOM 0 H GLY A 14 -6.075 1.722 3.825 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -4.053 2.944 5.490 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.750 2.694 5.850 1.00 0.00 H new ATOM 233 N ALA A 15 -3.543 0.226 5.890 1.00 0.00 N ATOM 234 CA ALA A 15 -3.112 -0.932 6.664 1.00 0.00 C ATOM 235 C ALA A 15 -1.603 -1.109 6.625 1.00 0.00 C ATOM 236 O ALA A 15 -0.904 -0.463 5.840 1.00 0.00 O ATOM 237 CB ALA A 15 -3.782 -2.194 6.154 1.00 0.00 C ATOM 0 H ALA A 15 -3.056 0.350 5.002 1.00 0.00 H new ATOM 0 HA ALA A 15 -3.408 -0.754 7.698 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -3.448 -3.047 6.744 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -4.864 -2.093 6.243 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -3.517 -2.350 5.108 1.00 0.00 H new ATOM 243 N SER A 16 -1.112 -1.985 7.490 1.00 0.00 N ATOM 244 CA SER A 16 0.304 -2.287 7.557 1.00 0.00 C ATOM 245 C SER A 16 0.663 -3.276 6.455 1.00 0.00 C ATOM 246 O SER A 16 -0.223 -3.855 5.831 1.00 0.00 O ATOM 247 CB SER A 16 0.653 -2.856 8.932 1.00 0.00 C ATOM 248 OG SER A 16 -0.009 -2.134 9.957 1.00 0.00 O ATOM 0 H SER A 16 -1.683 -2.501 8.159 1.00 0.00 H new ATOM 0 HA SER A 16 0.880 -1.373 7.411 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.368 -3.907 8.979 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.731 -2.811 9.087 1.00 0.00 H new ATOM 0 HG SER A 16 0.226 -2.514 10.829 1.00 0.00 H new ATOM 254 N CYS A 17 1.949 -3.489 6.220 1.00 0.00 N ATOM 255 CA CYS A 17 2.358 -4.392 5.162 1.00 0.00 C ATOM 256 C CYS A 17 3.568 -5.239 5.543 1.00 0.00 C ATOM 257 O CYS A 17 4.312 -4.930 6.479 1.00 0.00 O ATOM 258 CB CYS A 17 2.675 -3.580 3.910 1.00 0.00 C ATOM 259 SG CYS A 17 3.155 -4.561 2.460 1.00 0.00 S ATOM 0 H CYS A 17 2.713 -3.056 6.739 1.00 0.00 H new ATOM 0 HA CYS A 17 1.533 -5.080 4.980 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.801 -2.982 3.652 1.00 0.00 H new ATOM 0 HB3 CYS A 17 3.481 -2.883 4.141 1.00 0.00 H new ATOM 264 N ARG A 18 3.727 -6.317 4.795 1.00 0.00 N ATOM 265 CA ARG A 18 4.827 -7.260 4.953 1.00 0.00 C ATOM 266 C ARG A 18 5.479 -7.492 3.586 1.00 0.00 C ATOM 267 O ARG A 18 6.693 -7.672 3.477 1.00 0.00 O ATOM 268 CB ARG A 18 4.302 -8.577 5.548 1.00 0.00 C ATOM 269 CG ARG A 18 5.276 -9.749 5.479 1.00 0.00 C ATOM 270 CD ARG A 18 6.530 -9.506 6.307 1.00 0.00 C ATOM 271 NE ARG A 18 7.663 -9.113 5.471 1.00 0.00 N ATOM 272 CZ ARG A 18 8.930 -9.437 5.714 1.00 0.00 C ATOM 273 NH1 ARG A 18 9.247 -10.158 6.787 1.00 0.00 N ATOM 274 NH2 ARG A 18 9.882 -9.042 4.874 1.00 0.00 N ATOM 0 H ARG A 18 3.083 -6.569 4.045 1.00 0.00 H new ATOM 0 HA ARG A 18 5.574 -6.858 5.637 1.00 0.00 H new ATOM 0 HB2 ARG A 18 4.036 -8.406 6.591 1.00 0.00 H new ATOM 0 HB3 ARG A 18 3.386 -8.854 5.026 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.779 -10.653 5.832 1.00 0.00 H new ATOM 0 HG3 ARG A 18 5.557 -9.925 4.441 1.00 0.00 H new ATOM 0 HD2 ARG A 18 6.334 -8.727 7.044 1.00 0.00 H new ATOM 0 HD3 ARG A 18 6.782 -10.411 6.859 1.00 0.00 H new ATOM 0 HE ARG A 18 7.468 -8.551 4.643 1.00 0.00 H new ATOM 0 HH11 ARG A 18 8.516 -10.466 7.429 1.00 0.00 H new ATOM 0 HH12 ARG A 18 10.221 -10.403 6.967 1.00 0.00 H new ATOM 0 HH21 ARG A 18 9.639 -8.494 4.049 1.00 0.00 H new ATOM 0 HH22 ARG A 18 10.855 -9.287 5.055 1.00 0.00 H new ATOM 288 N ASP A 19 4.648 -7.457 2.554 1.00 0.00 N ATOM 289 CA ASP A 19 5.063 -7.641 1.168 1.00 0.00 C ATOM 290 C ASP A 19 3.952 -7.088 0.292 1.00 0.00 C ATOM 291 O ASP A 19 2.820 -6.990 0.763 1.00 0.00 O ATOM 292 CB ASP A 19 5.305 -9.127 0.854 1.00 0.00 C ATOM 293 CG ASP A 19 5.621 -9.378 -0.613 1.00 0.00 C ATOM 294 OD1 ASP A 19 4.674 -9.597 -1.401 1.00 0.00 O ATOM 295 OD2 ASP A 19 6.808 -9.358 -0.981 1.00 0.00 O ATOM 0 H ASP A 19 3.646 -7.297 2.657 1.00 0.00 H new ATOM 0 HA ASP A 19 6.002 -7.120 0.983 1.00 0.00 H new ATOM 0 HB2 ASP A 19 6.130 -9.493 1.466 1.00 0.00 H new ATOM 0 HB3 ASP A 19 4.421 -9.701 1.134 1.00 0.00 H new ATOM 300 N ASP A 20 4.240 -6.727 -0.952 1.00 0.00 N ATOM 301 CA ASP A 20 3.206 -6.171 -1.829 1.00 0.00 C ATOM 302 C ASP A 20 1.993 -7.095 -1.907 1.00 0.00 C ATOM 303 O ASP A 20 0.859 -6.628 -2.006 1.00 0.00 O ATOM 304 CB ASP A 20 3.719 -5.932 -3.245 1.00 0.00 C ATOM 305 CG ASP A 20 4.964 -5.083 -3.319 1.00 0.00 C ATOM 306 OD1 ASP A 20 4.901 -3.901 -2.931 1.00 0.00 O ATOM 307 OD2 ASP A 20 5.995 -5.604 -3.789 1.00 0.00 O ATOM 0 H ASP A 20 5.165 -6.805 -1.376 1.00 0.00 H new ATOM 0 HA ASP A 20 2.920 -5.216 -1.389 1.00 0.00 H new ATOM 0 HB2 ASP A 20 3.922 -6.895 -3.713 1.00 0.00 H new ATOM 0 HB3 ASP A 20 2.932 -5.454 -3.828 1.00 0.00 H new ATOM 312 N SER A 21 2.242 -8.408 -1.846 1.00 0.00 N ATOM 313 CA SER A 21 1.177 -9.415 -1.911 1.00 0.00 C ATOM 314 C SER A 21 0.152 -9.215 -0.798 1.00 0.00 C ATOM 315 O SER A 21 -0.995 -9.641 -0.918 1.00 0.00 O ATOM 316 CB SER A 21 1.765 -10.827 -1.808 1.00 0.00 C ATOM 317 OG SER A 21 2.922 -10.966 -2.617 1.00 0.00 O ATOM 0 H SER A 21 3.179 -8.800 -1.751 1.00 0.00 H new ATOM 0 HA SER A 21 0.676 -9.297 -2.872 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.017 -11.043 -0.770 1.00 0.00 H new ATOM 0 HB3 SER A 21 1.016 -11.558 -2.113 1.00 0.00 H new ATOM 0 HG SER A 21 3.718 -10.748 -2.089 1.00 0.00 H new ATOM 323 N GLU A 22 0.576 -8.573 0.279 1.00 0.00 N ATOM 324 CA GLU A 22 -0.294 -8.310 1.410 1.00 0.00 C ATOM 325 C GLU A 22 -1.273 -7.190 1.096 1.00 0.00 C ATOM 326 O GLU A 22 -2.418 -7.214 1.549 1.00 0.00 O ATOM 327 CB GLU A 22 0.539 -7.929 2.636 1.00 0.00 C ATOM 328 CG GLU A 22 0.918 -9.110 3.507 1.00 0.00 C ATOM 329 CD GLU A 22 -0.232 -9.556 4.379 1.00 0.00 C ATOM 330 OE1 GLU A 22 -0.635 -8.782 5.269 1.00 0.00 O ATOM 331 OE2 GLU A 22 -0.754 -10.666 4.164 1.00 0.00 O ATOM 0 H GLU A 22 1.527 -8.222 0.392 1.00 0.00 H new ATOM 0 HA GLU A 22 -0.859 -9.219 1.619 1.00 0.00 H new ATOM 0 HB2 GLU A 22 1.448 -7.427 2.305 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.021 -7.212 3.236 1.00 0.00 H new ATOM 0 HG2 GLU A 22 1.238 -9.939 2.876 1.00 0.00 H new ATOM 0 HG3 GLU A 22 1.767 -8.841 4.135 1.00 0.00 H new ATOM 338 N CYS A 23 -0.839 -6.237 0.281 1.00 0.00 N ATOM 339 CA CYS A 23 -1.674 -5.097 -0.050 1.00 0.00 C ATOM 340 C CYS A 23 -2.537 -5.376 -1.267 1.00 0.00 C ATOM 341 O CYS A 23 -2.075 -5.921 -2.270 1.00 0.00 O ATOM 342 CB CYS A 23 -0.812 -3.858 -0.290 1.00 0.00 C ATOM 343 SG CYS A 23 0.297 -3.440 1.092 1.00 0.00 S ATOM 0 H CYS A 23 0.081 -6.233 -0.159 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.335 -4.913 0.797 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -0.213 -4.014 -1.187 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -1.465 -3.008 -0.487 1.00 0.00 H new ATOM 348 N ILE A 24 -3.794 -4.974 -1.153 1.00 0.00 N ATOM 349 CA ILE A 24 -4.799 -5.153 -2.195 1.00 0.00 C ATOM 350 C ILE A 24 -4.345 -4.633 -3.558 1.00 0.00 C ATOM 351 O ILE A 24 -4.656 -5.219 -4.594 1.00 0.00 O ATOM 352 CB ILE A 24 -6.105 -4.441 -1.781 1.00 0.00 C ATOM 353 CG1 ILE A 24 -7.185 -4.609 -2.851 1.00 0.00 C ATOM 354 CG2 ILE A 24 -5.855 -2.964 -1.494 1.00 0.00 C ATOM 355 CD1 ILE A 24 -8.464 -3.873 -2.530 1.00 0.00 C ATOM 0 H ILE A 24 -4.152 -4.506 -0.320 1.00 0.00 H new ATOM 0 HA ILE A 24 -4.962 -6.226 -2.300 1.00 0.00 H new ATOM 0 HB ILE A 24 -6.462 -4.909 -0.864 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -6.799 -4.253 -3.806 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -7.405 -5.670 -2.972 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -6.791 -2.486 -1.205 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -5.133 -2.868 -0.683 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -5.462 -2.481 -2.389 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -9.187 -4.034 -3.329 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -8.872 -4.246 -1.591 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -8.257 -2.807 -2.438 1.00 0.00 H new ATOM 367 N THR A 25 -3.618 -3.532 -3.548 1.00 0.00 N ATOM 368 CA THR A 25 -3.140 -2.919 -4.777 1.00 0.00 C ATOM 369 C THR A 25 -1.702 -3.313 -5.123 1.00 0.00 C ATOM 370 O THR A 25 -1.134 -2.781 -6.074 1.00 0.00 O ATOM 371 CB THR A 25 -3.226 -1.390 -4.665 1.00 0.00 C ATOM 372 OG1 THR A 25 -3.292 -1.014 -3.278 1.00 0.00 O ATOM 373 CG2 THR A 25 -4.450 -0.866 -5.399 1.00 0.00 C ATOM 0 H THR A 25 -3.343 -3.040 -2.698 1.00 0.00 H new ATOM 0 HA THR A 25 -3.782 -3.286 -5.578 1.00 0.00 H new ATOM 0 HB THR A 25 -2.337 -0.954 -5.122 1.00 0.00 H new ATOM 0 HG1 THR A 25 -2.631 -0.313 -3.097 1.00 0.00 H new ATOM 0 HG21 THR A 25 -4.492 0.219 -5.307 1.00 0.00 H new ATOM 0 HG22 THR A 25 -4.387 -1.139 -6.452 1.00 0.00 H new ATOM 0 HG23 THR A 25 -5.349 -1.302 -4.964 1.00 0.00 H new ATOM 381 N ARG A 26 -1.130 -4.257 -4.367 1.00 0.00 N ATOM 382 CA ARG A 26 0.255 -4.696 -4.589 1.00 0.00 C ATOM 383 C ARG A 26 1.185 -3.473 -4.555 1.00 0.00 C ATOM 384 O ARG A 26 1.887 -3.163 -5.514 1.00 0.00 O ATOM 385 CB ARG A 26 0.366 -5.465 -5.930 1.00 0.00 C ATOM 386 CG ARG A 26 1.791 -5.826 -6.348 1.00 0.00 C ATOM 387 CD ARG A 26 2.068 -7.316 -6.249 1.00 0.00 C ATOM 388 NE ARG A 26 3.417 -7.576 -5.744 1.00 0.00 N ATOM 389 CZ ARG A 26 3.753 -8.654 -5.038 1.00 0.00 C ATOM 390 NH1 ARG A 26 2.897 -9.660 -4.919 1.00 0.00 N ATOM 391 NH2 ARG A 26 4.953 -8.726 -4.463 1.00 0.00 N ATOM 0 H ARG A 26 -1.602 -4.732 -3.597 1.00 0.00 H new ATOM 0 HA ARG A 26 0.559 -5.381 -3.797 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -0.219 -6.382 -5.856 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -0.086 -4.861 -6.717 1.00 0.00 H new ATOM 0 HG2 ARG A 26 1.960 -5.496 -7.373 1.00 0.00 H new ATOM 0 HG3 ARG A 26 2.498 -5.286 -5.719 1.00 0.00 H new ATOM 0 HD2 ARG A 26 1.335 -7.781 -5.590 1.00 0.00 H new ATOM 0 HD3 ARG A 26 1.950 -7.775 -7.230 1.00 0.00 H new ATOM 0 HE ARG A 26 4.144 -6.890 -5.945 1.00 0.00 H new ATOM 0 HH11 ARG A 26 1.983 -9.607 -5.368 1.00 0.00 H new ATOM 0 HH12 ARG A 26 3.153 -10.486 -4.379 1.00 0.00 H new ATOM 0 HH21 ARG A 26 5.614 -7.956 -4.564 1.00 0.00 H new ATOM 0 HH22 ARG A 26 5.211 -9.552 -3.922 1.00 0.00 H new ATOM 405 N LEU A 27 1.162 -2.768 -3.435 1.00 0.00 N ATOM 406 CA LEU A 27 1.973 -1.572 -3.274 1.00 0.00 C ATOM 407 C LEU A 27 2.442 -1.434 -1.829 1.00 0.00 C ATOM 408 O LEU A 27 1.826 -0.727 -1.025 1.00 0.00 O ATOM 409 CB LEU A 27 1.163 -0.340 -3.706 1.00 0.00 C ATOM 410 CG LEU A 27 1.942 0.974 -3.823 1.00 0.00 C ATOM 411 CD1 LEU A 27 3.284 0.754 -4.505 1.00 0.00 C ATOM 412 CD2 LEU A 27 1.118 2.004 -4.589 1.00 0.00 C ATOM 0 H LEU A 27 0.590 -3.004 -2.624 1.00 0.00 H new ATOM 0 HA LEU A 27 2.858 -1.651 -3.906 1.00 0.00 H new ATOM 0 HB2 LEU A 27 0.704 -0.553 -4.671 1.00 0.00 H new ATOM 0 HB3 LEU A 27 0.352 -0.195 -2.992 1.00 0.00 H new ATOM 0 HG LEU A 27 2.134 1.350 -2.818 1.00 0.00 H new ATOM 0 HD11 LEU A 27 3.816 1.703 -4.575 1.00 0.00 H new ATOM 0 HD12 LEU A 27 3.876 0.048 -3.923 1.00 0.00 H new ATOM 0 HD13 LEU A 27 3.122 0.354 -5.506 1.00 0.00 H new ATOM 0 HD21 LEU A 27 1.680 2.935 -4.667 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.901 1.626 -5.588 1.00 0.00 H new ATOM 0 HD23 LEU A 27 0.183 2.188 -4.060 1.00 0.00 H new ATOM 424 N CYS A 28 3.521 -2.128 -1.505 1.00 0.00 N ATOM 425 CA CYS A 28 4.087 -2.095 -0.166 1.00 0.00 C ATOM 426 C CYS A 28 5.097 -0.958 -0.058 1.00 0.00 C ATOM 427 O CYS A 28 6.212 -1.046 -0.570 1.00 0.00 O ATOM 428 CB CYS A 28 4.751 -3.438 0.153 1.00 0.00 C ATOM 429 SG CYS A 28 4.948 -3.772 1.933 1.00 0.00 S ATOM 0 H CYS A 28 4.027 -2.727 -2.158 1.00 0.00 H new ATOM 0 HA CYS A 28 3.290 -1.922 0.557 1.00 0.00 H new ATOM 0 HB2 CYS A 28 4.159 -4.238 -0.292 1.00 0.00 H new ATOM 0 HB3 CYS A 28 5.732 -3.467 -0.321 1.00 0.00 H new ATOM 434 N ARG A 29 4.702 0.114 0.609 1.00 0.00 N ATOM 435 CA ARG A 29 5.566 1.271 0.760 1.00 0.00 C ATOM 436 C ARG A 29 5.859 1.552 2.231 1.00 0.00 C ATOM 437 O ARG A 29 4.943 1.757 3.026 1.00 0.00 O ATOM 438 CB ARG A 29 4.926 2.502 0.113 1.00 0.00 C ATOM 439 CG ARG A 29 4.663 2.341 -1.376 1.00 0.00 C ATOM 440 CD ARG A 29 4.417 3.683 -2.049 1.00 0.00 C ATOM 441 NE ARG A 29 3.377 4.458 -1.373 1.00 0.00 N ATOM 442 CZ ARG A 29 2.940 5.646 -1.787 1.00 0.00 C ATOM 443 NH1 ARG A 29 3.428 6.193 -2.896 1.00 0.00 N ATOM 444 NH2 ARG A 29 2.007 6.283 -1.092 1.00 0.00 N ATOM 0 H ARG A 29 3.789 0.206 1.054 1.00 0.00 H new ATOM 0 HA ARG A 29 6.508 1.051 0.258 1.00 0.00 H new ATOM 0 HB2 ARG A 29 3.985 2.719 0.618 1.00 0.00 H new ATOM 0 HB3 ARG A 29 5.577 3.363 0.267 1.00 0.00 H new ATOM 0 HG2 ARG A 29 5.515 1.848 -1.845 1.00 0.00 H new ATOM 0 HG3 ARG A 29 3.798 1.694 -1.526 1.00 0.00 H new ATOM 0 HD2 ARG A 29 5.344 4.256 -2.062 1.00 0.00 H new ATOM 0 HD3 ARG A 29 4.129 3.519 -3.087 1.00 0.00 H new ATOM 0 HE ARG A 29 2.960 4.063 -0.530 1.00 0.00 H new ATOM 0 HH11 ARG A 29 4.141 5.703 -3.435 1.00 0.00 H new ATOM 0 HH12 ARG A 29 3.089 7.103 -3.208 1.00 0.00 H new ATOM 0 HH21 ARG A 29 1.627 5.863 -0.244 1.00 0.00 H new ATOM 0 HH22 ARG A 29 1.670 7.193 -1.406 1.00 0.00 H new ATOM 458 N LYS A 30 7.144 1.527 2.587 1.00 0.00 N ATOM 459 CA LYS A 30 7.588 1.810 3.955 1.00 0.00 C ATOM 460 C LYS A 30 6.938 0.870 4.970 1.00 0.00 C ATOM 461 O LYS A 30 6.538 1.299 6.056 1.00 0.00 O ATOM 462 CB LYS A 30 7.291 3.270 4.327 1.00 0.00 C ATOM 463 CG LYS A 30 8.017 4.288 3.458 1.00 0.00 C ATOM 464 CD LYS A 30 7.588 5.708 3.796 1.00 0.00 C ATOM 465 CE LYS A 30 8.179 6.723 2.827 1.00 0.00 C ATOM 466 NZ LYS A 30 9.654 6.860 2.986 1.00 0.00 N ATOM 0 H LYS A 30 7.903 1.312 1.941 1.00 0.00 H new ATOM 0 HA LYS A 30 8.665 1.643 3.987 1.00 0.00 H new ATOM 0 HB2 LYS A 30 6.217 3.443 4.252 1.00 0.00 H new ATOM 0 HB3 LYS A 30 7.568 3.433 5.369 1.00 0.00 H new ATOM 0 HG2 LYS A 30 9.093 4.188 3.598 1.00 0.00 H new ATOM 0 HG3 LYS A 30 7.812 4.084 2.407 1.00 0.00 H new ATOM 0 HD2 LYS A 30 6.500 5.774 3.773 1.00 0.00 H new ATOM 0 HD3 LYS A 30 7.901 5.950 4.812 1.00 0.00 H new ATOM 0 HE2 LYS A 30 7.952 6.421 1.804 1.00 0.00 H new ATOM 0 HE3 LYS A 30 7.707 7.692 2.986 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 10.013 7.561 2.307 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 9.871 7.173 3.954 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 10.109 5.942 2.809 1.00 0.00 H new ATOM 480 N ARG A 31 6.827 -0.403 4.593 1.00 0.00 N ATOM 481 CA ARG A 31 6.241 -1.440 5.449 1.00 0.00 C ATOM 482 C ARG A 31 4.744 -1.201 5.673 1.00 0.00 C ATOM 483 O ARG A 31 4.150 -1.717 6.623 1.00 0.00 O ATOM 484 CB ARG A 31 6.984 -1.525 6.790 1.00 0.00 C ATOM 485 CG ARG A 31 6.778 -2.841 7.524 1.00 0.00 C ATOM 486 CD ARG A 31 7.519 -2.863 8.849 1.00 0.00 C ATOM 487 NE ARG A 31 7.145 -4.018 9.666 1.00 0.00 N ATOM 488 CZ ARG A 31 7.940 -4.571 10.583 1.00 0.00 C ATOM 489 NH1 ARG A 31 9.162 -4.089 10.788 1.00 0.00 N ATOM 490 NH2 ARG A 31 7.514 -5.611 11.294 1.00 0.00 N ATOM 0 H ARG A 31 7.140 -0.747 3.685 1.00 0.00 H new ATOM 0 HA ARG A 31 6.351 -2.394 4.934 1.00 0.00 H new ATOM 0 HB2 ARG A 31 8.050 -1.381 6.614 1.00 0.00 H new ATOM 0 HB3 ARG A 31 6.654 -0.707 7.430 1.00 0.00 H new ATOM 0 HG2 ARG A 31 5.714 -2.998 7.699 1.00 0.00 H new ATOM 0 HG3 ARG A 31 7.123 -3.665 6.899 1.00 0.00 H new ATOM 0 HD2 ARG A 31 8.593 -2.882 8.664 1.00 0.00 H new ATOM 0 HD3 ARG A 31 7.307 -1.946 9.399 1.00 0.00 H new ATOM 0 HE ARG A 31 6.220 -4.425 9.526 1.00 0.00 H new ATOM 0 HH11 ARG A 31 9.495 -3.293 10.243 1.00 0.00 H new ATOM 0 HH12 ARG A 31 9.767 -4.515 11.490 1.00 0.00 H new ATOM 0 HH21 ARG A 31 6.578 -5.986 11.138 1.00 0.00 H new ATOM 0 HH22 ARG A 31 8.123 -6.033 11.995 1.00 0.00 H new ATOM 504 N ARG A 32 4.141 -0.407 4.805 1.00 0.00 N ATOM 505 CA ARG A 32 2.716 -0.125 4.885 1.00 0.00 C ATOM 506 C ARG A 32 2.106 -0.231 3.507 1.00 0.00 C ATOM 507 O ARG A 32 2.820 -0.321 2.508 1.00 0.00 O ATOM 508 CB ARG A 32 2.451 1.263 5.463 1.00 0.00 C ATOM 509 CG ARG A 32 2.306 1.276 6.974 1.00 0.00 C ATOM 510 CD ARG A 32 2.888 2.542 7.574 1.00 0.00 C ATOM 511 NE ARG A 32 4.348 2.549 7.512 1.00 0.00 N ATOM 512 CZ ARG A 32 5.126 3.306 8.280 1.00 0.00 C ATOM 513 NH1 ARG A 32 4.587 4.148 9.156 1.00 0.00 N ATOM 514 NH2 ARG A 32 6.445 3.219 8.166 1.00 0.00 N ATOM 0 H ARG A 32 4.618 0.057 4.032 1.00 0.00 H new ATOM 0 HA ARG A 32 2.260 -0.856 5.552 1.00 0.00 H new ATOM 0 HB2 ARG A 32 3.267 1.927 5.179 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.542 1.666 5.016 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.252 1.196 7.241 1.00 0.00 H new ATOM 0 HG3 ARG A 32 2.809 0.406 7.397 1.00 0.00 H new ATOM 0 HD2 ARG A 32 2.497 3.410 7.042 1.00 0.00 H new ATOM 0 HD3 ARG A 32 2.568 2.633 8.612 1.00 0.00 H new ATOM 0 HE ARG A 32 4.800 1.933 6.836 1.00 0.00 H new ATOM 0 HH11 ARG A 32 3.573 4.215 9.241 1.00 0.00 H new ATOM 0 HH12 ARG A 32 5.188 4.727 9.743 1.00 0.00 H new ATOM 0 HH21 ARG A 32 6.857 2.574 7.492 1.00 0.00 H new ATOM 0 HH22 ARG A 32 7.047 3.797 8.752 1.00 0.00 H new ATOM 528 N CYS A 33 0.797 -0.229 3.450 1.00 0.00 N ATOM 529 CA CYS A 33 0.109 -0.331 2.181 1.00 0.00 C ATOM 530 C CYS A 33 -0.152 1.048 1.600 1.00 0.00 C ATOM 531 O CYS A 33 -0.022 2.064 2.284 1.00 0.00 O ATOM 532 CB CYS A 33 -1.195 -1.105 2.336 1.00 0.00 C ATOM 533 SG CYS A 33 -0.963 -2.895 2.589 1.00 0.00 S ATOM 0 H CYS A 33 0.186 -0.158 4.263 1.00 0.00 H new ATOM 0 HA CYS A 33 0.750 -0.877 1.489 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.750 -0.697 3.181 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.807 -0.949 1.447 1.00 0.00 H new ATOM 538 N SER A 34 -0.499 1.074 0.328 1.00 0.00 N ATOM 539 CA SER A 34 -0.778 2.313 -0.369 1.00 0.00 C ATOM 540 C SER A 34 -1.643 2.040 -1.588 1.00 0.00 C ATOM 541 O SER A 34 -1.719 0.907 -2.068 1.00 0.00 O ATOM 542 CB SER A 34 0.527 2.990 -0.801 1.00 0.00 C ATOM 543 OG SER A 34 1.258 3.475 0.316 1.00 0.00 O ATOM 0 H SER A 34 -0.595 0.239 -0.250 1.00 0.00 H new ATOM 0 HA SER A 34 -1.312 2.979 0.309 1.00 0.00 H new ATOM 0 HB2 SER A 34 1.139 2.280 -1.357 1.00 0.00 H new ATOM 0 HB3 SER A 34 0.303 3.816 -1.477 1.00 0.00 H new ATOM 0 HG SER A 34 0.857 3.134 1.143 1.00 0.00 H new ATOM 549 N LEU A 35 -2.309 3.074 -2.065 1.00 0.00 N ATOM 550 CA LEU A 35 -3.154 2.968 -3.238 1.00 0.00 C ATOM 551 C LEU A 35 -2.484 3.690 -4.390 1.00 0.00 C ATOM 552 O LEU A 35 -1.276 3.921 -4.351 1.00 0.00 O ATOM 553 CB LEU A 35 -4.535 3.566 -2.957 1.00 0.00 C ATOM 554 CG LEU A 35 -5.715 2.617 -3.183 1.00 0.00 C ATOM 555 CD1 LEU A 35 -5.551 1.345 -2.362 1.00 0.00 C ATOM 556 CD2 LEU A 35 -7.019 3.310 -2.832 1.00 0.00 C ATOM 0 H LEU A 35 -2.280 4.006 -1.653 1.00 0.00 H new ATOM 0 HA LEU A 35 -3.291 1.918 -3.498 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -4.560 3.911 -1.923 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -4.669 4.443 -3.590 1.00 0.00 H new ATOM 0 HG LEU A 35 -5.737 2.340 -4.237 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -6.401 0.686 -2.539 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -4.632 0.838 -2.656 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -5.503 1.599 -1.303 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -7.851 2.625 -2.997 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -7.000 3.612 -1.785 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -7.144 4.191 -3.462 1.00 0.00 H new ATOM 568 N SER A 36 -3.262 4.042 -5.396 1.00 0.00 N ATOM 569 CA SER A 36 -2.753 4.754 -6.562 1.00 0.00 C ATOM 570 C SER A 36 -2.306 6.174 -6.209 1.00 0.00 C ATOM 571 O SER A 36 -2.940 7.158 -6.584 1.00 0.00 O ATOM 572 CB SER A 36 -3.830 4.792 -7.642 1.00 0.00 C ATOM 573 OG SER A 36 -4.433 3.519 -7.785 1.00 0.00 O ATOM 0 H SER A 36 -4.262 3.845 -5.432 1.00 0.00 H new ATOM 0 HA SER A 36 -1.877 4.221 -6.932 1.00 0.00 H new ATOM 0 HB2 SER A 36 -4.587 5.533 -7.383 1.00 0.00 H new ATOM 0 HB3 SER A 36 -3.392 5.102 -8.591 1.00 0.00 H new ATOM 0 HG SER A 36 -3.768 2.877 -8.110 1.00 0.00 H new ATOM 579 N VAL A 37 -1.212 6.262 -5.471 1.00 0.00 N ATOM 580 CA VAL A 37 -0.642 7.535 -5.064 1.00 0.00 C ATOM 581 C VAL A 37 0.856 7.527 -5.343 1.00 0.00 C ATOM 582 O VAL A 37 1.675 7.897 -4.495 1.00 0.00 O ATOM 583 CB VAL A 37 -0.908 7.846 -3.570 1.00 0.00 C ATOM 584 CG1 VAL A 37 -2.285 8.467 -3.392 1.00 0.00 C ATOM 585 CG2 VAL A 37 -0.780 6.592 -2.717 1.00 0.00 C ATOM 0 H VAL A 37 -0.693 5.450 -5.136 1.00 0.00 H new ATOM 0 HA VAL A 37 -1.126 8.321 -5.643 1.00 0.00 H new ATOM 0 HB VAL A 37 -0.155 8.561 -3.237 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -2.455 8.679 -2.336 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -2.342 9.394 -3.962 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -3.046 7.773 -3.750 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -0.972 6.841 -1.673 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -1.504 5.849 -3.052 1.00 0.00 H new ATOM 0 HG23 VAL A 37 0.227 6.187 -2.814 1.00 0.00 H new ATOM 595 N ALA A 38 1.193 7.066 -6.541 1.00 0.00 N ATOM 596 CA ALA A 38 2.572 6.980 -7.001 1.00 0.00 C ATOM 597 C ALA A 38 2.594 6.802 -8.512 1.00 0.00 C ATOM 598 O ALA A 38 3.242 7.559 -9.231 1.00 0.00 O ATOM 599 CB ALA A 38 3.298 5.826 -6.321 1.00 0.00 C ATOM 0 H ALA A 38 0.511 6.739 -7.225 1.00 0.00 H new ATOM 0 HA ALA A 38 3.088 7.904 -6.740 1.00 0.00 H new ATOM 0 HB1 ALA A 38 4.326 5.781 -6.680 1.00 0.00 H new ATOM 0 HB2 ALA A 38 3.297 5.981 -5.242 1.00 0.00 H new ATOM 0 HB3 ALA A 38 2.791 4.890 -6.554 1.00 0.00 H new ATOM 605 N GLN A 39 1.866 5.795 -8.979 1.00 0.00 N ATOM 606 CA GLN A 39 1.764 5.492 -10.401 1.00 0.00 C ATOM 607 C GLN A 39 0.546 4.615 -10.642 1.00 0.00 C ATOM 608 O GLN A 39 -0.416 5.024 -11.292 1.00 0.00 O ATOM 609 CB GLN A 39 3.027 4.781 -10.905 1.00 0.00 C ATOM 610 CG GLN A 39 2.839 4.092 -12.253 1.00 0.00 C ATOM 611 CD GLN A 39 3.588 2.777 -12.346 1.00 0.00 C ATOM 612 OE1 GLN A 39 4.720 2.659 -11.882 1.00 0.00 O ATOM 613 NE2 GLN A 39 2.947 1.769 -12.919 1.00 0.00 N ATOM 0 H GLN A 39 1.330 5.165 -8.382 1.00 0.00 H new ATOM 0 HA GLN A 39 1.661 6.428 -10.950 1.00 0.00 H new ATOM 0 HB2 GLN A 39 3.836 5.507 -10.987 1.00 0.00 H new ATOM 0 HB3 GLN A 39 3.337 4.041 -10.167 1.00 0.00 H new ATOM 0 HG2 GLN A 39 1.777 3.913 -12.420 1.00 0.00 H new ATOM 0 HG3 GLN A 39 3.179 4.757 -13.047 1.00 0.00 H new ATOM 0 HE21 GLN A 39 2.008 1.908 -13.292 1.00 0.00 H new ATOM 0 HE22 GLN A 39 3.393 0.854 -12.987 1.00 0.00 H new ATOM 622 N GLU A 40 0.593 3.414 -10.089 1.00 0.00 N ATOM 623 CA GLU A 40 -0.487 2.464 -10.229 1.00 0.00 C ATOM 624 C GLU A 40 -1.393 2.540 -9.013 1.00 0.00 C ATOM 625 O GLU A 40 -0.886 2.887 -7.927 1.00 0.00 O ATOM 626 CB GLU A 40 0.070 1.049 -10.396 1.00 0.00 C ATOM 627 CG GLU A 40 -0.594 0.260 -11.514 1.00 0.00 C ATOM 628 CD GLU A 40 -0.749 1.070 -12.785 1.00 0.00 C ATOM 629 OE1 GLU A 40 0.275 1.369 -13.434 1.00 0.00 O ATOM 630 OE2 GLU A 40 -1.901 1.419 -13.126 1.00 0.00 O ATOM 631 OXT GLU A 40 -2.608 2.281 -9.158 1.00 0.00 O ATOM 0 H GLU A 40 1.379 3.076 -9.534 1.00 0.00 H new ATOM 0 HA GLU A 40 -1.067 2.709 -11.118 1.00 0.00 H new ATOM 0 HB2 GLU A 40 1.140 1.110 -10.592 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -0.052 0.507 -9.458 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -0.003 -0.631 -11.725 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -1.575 -0.079 -11.182 1.00 0.00 H new TER 638 GLU A 40