USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 306 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 ASP N :NH3+ 147:sc= 1.85 (180deg=0.416) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 70:sc= -0.57 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -1.33 K(o=-1.3,f=-3.4!) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.015 USER MOD Single : A 24 LYS NZ :NH3+ -135:sc= -2.77 (180deg=-6.05!) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 42:sc= 1.26 USER MOD Single : A 32 HIS : no HD1:sc= -0.304 X(o=-0.3,f=-0.14) USER MOD Single : A 34 SER OG : rot 180:sc= -0.123 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -0.277 -1.042 -2.324 1.00 0.00 N ATOM 2 CA ASP A 1 0.610 -0.750 -3.489 1.00 0.00 C ATOM 3 C ASP A 1 -0.147 -1.174 -4.733 1.00 0.00 C ATOM 4 O ASP A 1 -0.889 -2.136 -4.690 1.00 0.00 O ATOM 5 CB ASP A 1 1.903 -1.576 -3.487 1.00 0.00 C ATOM 6 CG ASP A 1 2.735 -1.302 -2.243 1.00 0.00 C ATOM 7 OD1 ASP A 1 2.183 -1.606 -1.194 1.00 0.00 O ATOM 8 OD2 ASP A 1 3.843 -0.817 -2.431 1.00 0.00 O ATOM 0 H1 ASP A 1 0.304 -1.310 -1.504 1.00 0.00 H new ATOM 0 H2 ASP A 1 -0.834 -0.195 -2.091 1.00 0.00 H new ATOM 0 H3 ASP A 1 -0.919 -1.824 -2.564 1.00 0.00 H new ATOM 0 HA ASP A 1 0.871 0.307 -3.449 1.00 0.00 H new ATOM 0 HB2 ASP A 1 1.659 -2.637 -3.537 1.00 0.00 H new ATOM 0 HB3 ASP A 1 2.488 -1.342 -4.377 1.00 0.00 H new ATOM 15 N CYS A 2 0.102 -0.439 -5.780 1.00 0.00 N ATOM 16 CA CYS A 2 -0.545 -0.692 -7.115 1.00 0.00 C ATOM 17 C CYS A 2 0.558 -0.682 -8.182 1.00 0.00 C ATOM 18 O CYS A 2 1.698 -0.390 -7.878 1.00 0.00 O ATOM 19 CB CYS A 2 -1.569 0.416 -7.476 1.00 0.00 C ATOM 20 SG CYS A 2 -2.887 0.783 -6.297 1.00 0.00 S ATOM 0 H CYS A 2 0.746 0.352 -5.773 1.00 0.00 H new ATOM 0 HA CYS A 2 -1.070 -1.646 -7.071 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.014 1.337 -7.651 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -2.036 0.141 -8.422 1.00 0.00 H new ATOM 25 N LEU A 3 0.212 -0.968 -9.409 1.00 0.00 N ATOM 26 CA LEU A 3 1.248 -0.977 -10.488 1.00 0.00 C ATOM 27 C LEU A 3 1.213 0.286 -11.326 1.00 0.00 C ATOM 28 O LEU A 3 0.151 0.781 -11.646 1.00 0.00 O ATOM 29 CB LEU A 3 1.000 -2.168 -11.406 1.00 0.00 C ATOM 30 CG LEU A 3 1.530 -3.479 -10.792 1.00 0.00 C ATOM 31 CD1 LEU A 3 0.971 -4.653 -11.557 1.00 0.00 C ATOM 32 CD2 LEU A 3 3.030 -3.478 -10.935 1.00 0.00 C ATOM 0 H LEU A 3 -0.735 -1.194 -9.711 1.00 0.00 H new ATOM 0 HA LEU A 3 2.224 -1.041 -10.006 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.069 -2.262 -11.600 1.00 0.00 H new ATOM 0 HB3 LEU A 3 1.484 -1.994 -12.367 1.00 0.00 H new ATOM 0 HG LEU A 3 1.236 -3.555 -9.745 1.00 0.00 H new ATOM 0 HD11 LEU A 3 1.345 -5.581 -11.124 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -0.117 -4.639 -11.501 1.00 0.00 H new ATOM 0 HD13 LEU A 3 1.281 -4.589 -12.600 1.00 0.00 H new ATOM 0 HD21 LEU A 3 3.437 -4.395 -10.509 1.00 0.00 H new ATOM 0 HD22 LEU A 3 3.295 -3.420 -11.991 1.00 0.00 H new ATOM 0 HD23 LEU A 3 3.445 -2.618 -10.409 1.00 0.00 H new ATOM 44 N SER A 4 2.368 0.769 -11.682 1.00 0.00 N ATOM 45 CA SER A 4 2.427 1.990 -12.493 1.00 0.00 C ATOM 46 C SER A 4 1.741 1.808 -13.849 1.00 0.00 C ATOM 47 O SER A 4 2.154 0.978 -14.636 1.00 0.00 O ATOM 48 CB SER A 4 3.885 2.336 -12.696 1.00 0.00 C ATOM 49 OG SER A 4 4.075 3.566 -12.024 1.00 0.00 O ATOM 0 H SER A 4 3.271 0.362 -11.440 1.00 0.00 H new ATOM 0 HA SER A 4 1.900 2.791 -11.975 1.00 0.00 H new ATOM 0 HB2 SER A 4 4.533 1.561 -12.288 1.00 0.00 H new ATOM 0 HB3 SER A 4 4.124 2.426 -13.756 1.00 0.00 H new ATOM 0 HG SER A 4 5.009 3.848 -12.116 1.00 0.00 H new ATOM 55 N GLY A 5 0.726 2.596 -14.073 1.00 0.00 N ATOM 56 CA GLY A 5 -0.023 2.523 -15.363 1.00 0.00 C ATOM 57 C GLY A 5 0.751 3.282 -16.447 1.00 0.00 C ATOM 58 O GLY A 5 0.437 3.185 -17.615 1.00 0.00 O ATOM 0 H GLY A 5 0.379 3.293 -13.414 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -0.158 1.483 -15.659 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -1.018 2.952 -15.243 1.00 0.00 H new ATOM 62 N ARG A 6 1.755 4.020 -16.039 1.00 0.00 N ATOM 63 CA ARG A 6 2.582 4.803 -17.022 1.00 0.00 C ATOM 64 C ARG A 6 3.862 4.017 -17.371 1.00 0.00 C ATOM 65 O ARG A 6 4.301 4.008 -18.505 1.00 0.00 O ATOM 66 CB ARG A 6 3.057 6.178 -16.446 1.00 0.00 C ATOM 67 CG ARG A 6 1.935 7.216 -16.142 1.00 0.00 C ATOM 68 CD ARG A 6 1.226 6.954 -14.794 1.00 0.00 C ATOM 69 NE ARG A 6 0.423 8.189 -14.465 1.00 0.00 N ATOM 70 CZ ARG A 6 -0.423 8.252 -13.471 1.00 0.00 C ATOM 71 NH1 ARG A 6 -0.485 7.240 -12.664 1.00 0.00 N ATOM 72 NH2 ARG A 6 -1.145 9.329 -13.341 1.00 0.00 N ATOM 0 H ARG A 6 2.041 4.117 -15.065 1.00 0.00 H new ATOM 0 HA ARG A 6 1.944 4.968 -17.890 1.00 0.00 H new ATOM 0 HB2 ARG A 6 3.611 5.992 -15.526 1.00 0.00 H new ATOM 0 HB3 ARG A 6 3.755 6.624 -17.154 1.00 0.00 H new ATOM 0 HG2 ARG A 6 2.366 8.217 -16.132 1.00 0.00 H new ATOM 0 HG3 ARG A 6 1.198 7.194 -16.945 1.00 0.00 H new ATOM 0 HD2 ARG A 6 0.578 6.081 -14.864 1.00 0.00 H new ATOM 0 HD3 ARG A 6 1.954 6.748 -14.010 1.00 0.00 H new ATOM 0 HE ARG A 6 0.547 9.017 -15.048 1.00 0.00 H new ATOM 0 HH11 ARG A 6 0.115 6.429 -12.816 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -1.134 7.254 -11.877 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -1.042 10.096 -14.006 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -1.813 9.405 -12.574 1.00 0.00 H new ATOM 86 N TYR A 7 4.410 3.378 -16.369 1.00 0.00 N ATOM 87 CA TYR A 7 5.660 2.581 -16.550 1.00 0.00 C ATOM 88 C TYR A 7 5.397 1.422 -17.502 1.00 0.00 C ATOM 89 O TYR A 7 4.355 0.795 -17.473 1.00 0.00 O ATOM 90 CB TYR A 7 6.137 1.998 -15.184 1.00 0.00 C ATOM 91 CG TYR A 7 7.626 1.613 -15.206 1.00 0.00 C ATOM 92 CD1 TYR A 7 8.098 0.479 -15.850 1.00 0.00 C ATOM 93 CD2 TYR A 7 8.529 2.438 -14.563 1.00 0.00 C ATOM 94 CE1 TYR A 7 9.456 0.187 -15.845 1.00 0.00 C ATOM 95 CE2 TYR A 7 9.873 2.144 -14.563 1.00 0.00 C ATOM 96 CZ TYR A 7 10.349 1.025 -15.198 1.00 0.00 C ATOM 97 OH TYR A 7 11.709 0.800 -15.166 1.00 0.00 O ATOM 0 H TYR A 7 4.038 3.375 -15.419 1.00 0.00 H new ATOM 0 HA TYR A 7 6.429 3.238 -16.956 1.00 0.00 H new ATOM 0 HB2 TYR A 7 5.965 2.732 -14.397 1.00 0.00 H new ATOM 0 HB3 TYR A 7 5.540 1.120 -14.937 1.00 0.00 H new ATOM 0 HD1 TYR A 7 7.408 -0.179 -16.357 1.00 0.00 H new ATOM 0 HD2 TYR A 7 8.176 3.323 -14.055 1.00 0.00 H new ATOM 0 HE1 TYR A 7 9.817 -0.698 -16.348 1.00 0.00 H new ATOM 0 HE2 TYR A 7 10.563 2.803 -14.056 1.00 0.00 H new ATOM 0 HH TYR A 7 12.086 0.946 -16.059 1.00 0.00 H new ATOM 107 N LYS A 8 6.362 1.152 -18.329 1.00 0.00 N ATOM 108 CA LYS A 8 6.230 0.040 -19.304 1.00 0.00 C ATOM 109 C LYS A 8 7.542 -0.701 -19.365 1.00 0.00 C ATOM 110 O LYS A 8 8.599 -0.110 -19.432 1.00 0.00 O ATOM 111 CB LYS A 8 5.849 0.617 -20.678 1.00 0.00 C ATOM 112 CG LYS A 8 4.305 0.798 -20.721 1.00 0.00 C ATOM 113 CD LYS A 8 3.607 -0.602 -20.793 1.00 0.00 C ATOM 114 CE LYS A 8 2.865 -0.964 -19.478 1.00 0.00 C ATOM 115 NZ LYS A 8 2.287 -2.337 -19.624 1.00 0.00 N ATOM 0 H LYS A 8 7.246 1.659 -18.372 1.00 0.00 H new ATOM 0 HA LYS A 8 5.448 -0.656 -18.999 1.00 0.00 H new ATOM 0 HB2 LYS A 8 6.348 1.572 -20.840 1.00 0.00 H new ATOM 0 HB3 LYS A 8 6.175 -0.052 -21.474 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.968 1.337 -19.835 1.00 0.00 H new ATOM 0 HG3 LYS A 8 4.024 1.399 -21.586 1.00 0.00 H new ATOM 0 HD2 LYS A 8 2.898 -0.609 -21.620 1.00 0.00 H new ATOM 0 HD3 LYS A 8 4.354 -1.366 -21.007 1.00 0.00 H new ATOM 0 HE2 LYS A 8 3.553 -0.930 -18.633 1.00 0.00 H new ATOM 0 HE3 LYS A 8 2.076 -0.240 -19.276 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.785 -2.597 -18.751 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 1.621 -2.350 -20.423 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 3.052 -3.019 -19.800 1.00 0.00 H new ATOM 129 N GLY A 9 7.396 -1.990 -19.341 1.00 0.00 N ATOM 130 CA GLY A 9 8.562 -2.892 -19.388 1.00 0.00 C ATOM 131 C GLY A 9 8.537 -3.704 -18.094 1.00 0.00 C ATOM 132 O GLY A 9 7.753 -3.442 -17.195 1.00 0.00 O ATOM 0 H GLY A 9 6.494 -2.464 -19.290 1.00 0.00 H new ATOM 0 HA2 GLY A 9 8.511 -3.547 -20.258 1.00 0.00 H new ATOM 0 HA3 GLY A 9 9.488 -2.324 -19.471 1.00 0.00 H new ATOM 136 N PRO A 10 9.405 -4.679 -18.044 1.00 0.00 N ATOM 137 CA PRO A 10 9.855 -5.249 -16.754 1.00 0.00 C ATOM 138 C PRO A 10 10.801 -4.259 -16.026 1.00 0.00 C ATOM 139 O PRO A 10 11.342 -3.356 -16.630 1.00 0.00 O ATOM 140 CB PRO A 10 10.505 -6.592 -17.158 1.00 0.00 C ATOM 141 CG PRO A 10 10.703 -6.587 -18.709 1.00 0.00 C ATOM 142 CD PRO A 10 10.007 -5.326 -19.244 1.00 0.00 C ATOM 0 HA PRO A 10 9.060 -5.418 -16.028 1.00 0.00 H new ATOM 0 HB2 PRO A 10 11.462 -6.719 -16.652 1.00 0.00 H new ATOM 0 HB3 PRO A 10 9.872 -7.427 -16.857 1.00 0.00 H new ATOM 0 HG2 PRO A 10 11.763 -6.580 -18.963 1.00 0.00 H new ATOM 0 HG3 PRO A 10 10.274 -7.484 -19.156 1.00 0.00 H new ATOM 0 HD2 PRO A 10 10.718 -4.662 -19.736 1.00 0.00 H new ATOM 0 HD3 PRO A 10 9.244 -5.579 -19.981 1.00 0.00 H new ATOM 150 N CYS A 11 10.960 -4.466 -14.750 1.00 0.00 N ATOM 151 CA CYS A 11 11.850 -3.579 -13.931 1.00 0.00 C ATOM 152 C CYS A 11 12.970 -4.492 -13.468 1.00 0.00 C ATOM 153 O CYS A 11 12.783 -5.241 -12.528 1.00 0.00 O ATOM 154 CB CYS A 11 11.091 -3.025 -12.707 1.00 0.00 C ATOM 155 SG CYS A 11 12.078 -2.036 -11.553 1.00 0.00 S ATOM 0 H CYS A 11 10.509 -5.218 -14.229 1.00 0.00 H new ATOM 0 HA CYS A 11 12.207 -2.720 -14.500 1.00 0.00 H new ATOM 0 HB2 CYS A 11 10.261 -2.414 -13.063 1.00 0.00 H new ATOM 0 HB3 CYS A 11 10.658 -3.863 -12.161 1.00 0.00 H new ATOM 160 N ALA A 12 14.103 -4.440 -14.108 1.00 0.00 N ATOM 161 CA ALA A 12 15.218 -5.339 -13.668 1.00 0.00 C ATOM 162 C ALA A 12 16.083 -4.623 -12.596 1.00 0.00 C ATOM 163 O ALA A 12 15.788 -3.514 -12.193 1.00 0.00 O ATOM 164 CB ALA A 12 16.036 -5.679 -14.889 1.00 0.00 C ATOM 0 H ALA A 12 14.309 -3.831 -14.900 1.00 0.00 H new ATOM 0 HA ALA A 12 14.830 -6.252 -13.217 1.00 0.00 H new ATOM 0 HB1 ALA A 12 16.859 -6.334 -14.605 1.00 0.00 H new ATOM 0 HB2 ALA A 12 15.405 -6.185 -15.620 1.00 0.00 H new ATOM 0 HB3 ALA A 12 16.435 -4.764 -15.326 1.00 0.00 H new ATOM 170 N VAL A 13 17.139 -5.248 -12.132 1.00 0.00 N ATOM 171 CA VAL A 13 18.010 -4.628 -11.106 1.00 0.00 C ATOM 172 C VAL A 13 18.383 -3.161 -11.389 1.00 0.00 C ATOM 173 O VAL A 13 18.652 -2.397 -10.482 1.00 0.00 O ATOM 174 CB VAL A 13 19.282 -5.488 -10.993 1.00 0.00 C ATOM 175 CG1 VAL A 13 18.945 -6.893 -10.561 1.00 0.00 C ATOM 176 CG2 VAL A 13 20.066 -5.531 -12.282 1.00 0.00 C ATOM 0 H VAL A 13 17.432 -6.178 -12.432 1.00 0.00 H new ATOM 0 HA VAL A 13 17.450 -4.600 -10.171 1.00 0.00 H new ATOM 0 HB VAL A 13 19.908 -5.014 -10.237 1.00 0.00 H new ATOM 0 HG11 VAL A 13 19.860 -7.481 -10.488 1.00 0.00 H new ATOM 0 HG12 VAL A 13 18.453 -6.867 -9.589 1.00 0.00 H new ATOM 0 HG13 VAL A 13 18.278 -7.349 -11.293 1.00 0.00 H new ATOM 0 HG21 VAL A 13 20.953 -6.150 -12.148 1.00 0.00 H new ATOM 0 HG22 VAL A 13 19.445 -5.953 -13.072 1.00 0.00 H new ATOM 0 HG23 VAL A 13 20.368 -4.521 -12.558 1.00 0.00 H new ATOM 186 N TRP A 14 18.383 -2.813 -12.649 1.00 0.00 N ATOM 187 CA TRP A 14 18.735 -1.427 -13.086 1.00 0.00 C ATOM 188 C TRP A 14 17.538 -0.534 -13.387 1.00 0.00 C ATOM 189 O TRP A 14 17.690 0.495 -14.012 1.00 0.00 O ATOM 190 CB TRP A 14 19.613 -1.564 -14.325 1.00 0.00 C ATOM 191 CG TRP A 14 18.901 -2.428 -15.381 1.00 0.00 C ATOM 192 CD1 TRP A 14 17.774 -2.111 -16.087 1.00 0.00 C ATOM 193 CD2 TRP A 14 19.312 -3.660 -15.783 1.00 0.00 C ATOM 194 NE1 TRP A 14 17.575 -3.153 -16.866 1.00 0.00 N ATOM 195 CE2 TRP A 14 18.443 -4.145 -16.764 1.00 0.00 C ATOM 196 CE3 TRP A 14 20.397 -4.409 -15.356 1.00 0.00 C ATOM 197 CZ2 TRP A 14 18.686 -5.408 -17.320 1.00 0.00 C ATOM 198 CZ3 TRP A 14 20.640 -5.665 -15.908 1.00 0.00 C ATOM 199 CH2 TRP A 14 19.781 -6.162 -16.891 1.00 0.00 C ATOM 0 H TRP A 14 18.148 -3.447 -13.413 1.00 0.00 H new ATOM 0 HA TRP A 14 19.247 -0.932 -12.261 1.00 0.00 H new ATOM 0 HB2 TRP A 14 19.832 -0.579 -14.737 1.00 0.00 H new ATOM 0 HB3 TRP A 14 20.568 -2.016 -14.056 1.00 0.00 H new ATOM 0 HD1 TRP A 14 17.182 -1.210 -16.021 1.00 0.00 H new ATOM 0 HE1 TRP A 14 16.790 -3.193 -17.516 1.00 0.00 H new ATOM 0 HE3 TRP A 14 21.055 -4.018 -14.594 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 18.026 -5.799 -18.081 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 21.486 -6.250 -15.578 1.00 0.00 H new ATOM 0 HH2 TRP A 14 19.965 -7.135 -17.322 1.00 0.00 H new ATOM 210 N ASP A 15 16.391 -0.959 -12.937 1.00 0.00 N ATOM 211 CA ASP A 15 15.135 -0.173 -13.160 1.00 0.00 C ATOM 212 C ASP A 15 14.433 0.300 -11.906 1.00 0.00 C ATOM 213 O ASP A 15 13.727 1.279 -11.969 1.00 0.00 O ATOM 214 CB ASP A 15 14.149 -1.004 -13.956 1.00 0.00 C ATOM 215 CG ASP A 15 14.466 -0.959 -15.446 1.00 0.00 C ATOM 216 OD1 ASP A 15 14.760 0.137 -15.901 1.00 0.00 O ATOM 217 OD2 ASP A 15 14.382 -2.038 -16.012 1.00 0.00 O ATOM 0 H ASP A 15 16.264 -1.827 -12.417 1.00 0.00 H new ATOM 0 HA ASP A 15 15.460 0.721 -13.692 1.00 0.00 H new ATOM 0 HB2 ASP A 15 14.175 -2.036 -13.607 1.00 0.00 H new ATOM 0 HB3 ASP A 15 13.138 -0.635 -13.785 1.00 0.00 H new ATOM 222 N ASN A 16 14.582 -0.381 -10.802 1.00 0.00 N ATOM 223 CA ASN A 16 13.907 0.071 -9.526 1.00 0.00 C ATOM 224 C ASN A 16 13.859 1.609 -9.412 1.00 0.00 C ATOM 225 O ASN A 16 12.849 2.235 -9.146 1.00 0.00 O ATOM 226 CB ASN A 16 14.673 -0.567 -8.349 1.00 0.00 C ATOM 227 CG ASN A 16 16.175 -0.398 -8.467 1.00 0.00 C ATOM 228 OD1 ASN A 16 16.717 0.644 -8.175 1.00 0.00 O ATOM 229 ND2 ASN A 16 16.882 -1.402 -8.894 1.00 0.00 N ATOM 0 H ASN A 16 15.139 -1.231 -10.717 1.00 0.00 H new ATOM 0 HA ASN A 16 12.866 -0.254 -9.518 1.00 0.00 H new ATOM 0 HB2 ASN A 16 14.334 -0.119 -7.415 1.00 0.00 H new ATOM 0 HB3 ASN A 16 14.434 -1.629 -8.299 1.00 0.00 H new ATOM 0 HD21 ASN A 16 17.894 -1.312 -8.983 1.00 0.00 H new ATOM 0 HD22 ASN A 16 16.425 -2.280 -9.140 1.00 0.00 H new ATOM 236 N GLU A 17 15.008 2.183 -9.618 1.00 0.00 N ATOM 237 CA GLU A 17 15.153 3.673 -9.564 1.00 0.00 C ATOM 238 C GLU A 17 14.201 4.305 -10.582 1.00 0.00 C ATOM 239 O GLU A 17 13.568 5.306 -10.308 1.00 0.00 O ATOM 240 CB GLU A 17 16.625 4.080 -9.891 1.00 0.00 C ATOM 241 CG GLU A 17 16.835 5.579 -9.485 1.00 0.00 C ATOM 242 CD GLU A 17 16.614 5.710 -7.963 1.00 0.00 C ATOM 243 OE1 GLU A 17 17.542 5.437 -7.230 1.00 0.00 O ATOM 244 OE2 GLU A 17 15.512 6.073 -7.598 1.00 0.00 O ATOM 0 H GLU A 17 15.871 1.680 -9.825 1.00 0.00 H new ATOM 0 HA GLU A 17 14.907 4.026 -8.563 1.00 0.00 H new ATOM 0 HB2 GLU A 17 17.323 3.441 -9.350 1.00 0.00 H new ATOM 0 HB3 GLU A 17 16.827 3.945 -10.954 1.00 0.00 H new ATOM 0 HG2 GLU A 17 17.840 5.906 -9.751 1.00 0.00 H new ATOM 0 HG3 GLU A 17 16.138 6.219 -10.025 1.00 0.00 H new ATOM 251 N THR A 18 14.108 3.730 -11.748 1.00 0.00 N ATOM 252 CA THR A 18 13.197 4.291 -12.786 1.00 0.00 C ATOM 253 C THR A 18 11.821 4.427 -12.108 1.00 0.00 C ATOM 254 O THR A 18 11.154 5.439 -12.242 1.00 0.00 O ATOM 255 CB THR A 18 13.183 3.300 -13.987 1.00 0.00 C ATOM 256 OG1 THR A 18 14.569 3.115 -14.268 1.00 0.00 O ATOM 257 CG2 THR A 18 12.675 3.894 -15.278 1.00 0.00 C ATOM 0 H THR A 18 14.623 2.895 -12.028 1.00 0.00 H new ATOM 0 HA THR A 18 13.504 5.264 -13.170 1.00 0.00 H new ATOM 0 HB THR A 18 12.568 2.441 -13.719 1.00 0.00 H new ATOM 0 HG1 THR A 18 14.670 2.495 -15.021 1.00 0.00 H new ATOM 0 HG21 THR A 18 12.699 3.136 -16.061 1.00 0.00 H new ATOM 0 HG22 THR A 18 11.651 4.242 -15.141 1.00 0.00 H new ATOM 0 HG23 THR A 18 13.308 4.734 -15.566 1.00 0.00 H new ATOM 265 N CYS A 19 11.439 3.408 -11.378 1.00 0.00 N ATOM 266 CA CYS A 19 10.112 3.453 -10.683 1.00 0.00 C ATOM 267 C CYS A 19 10.045 4.662 -9.782 1.00 0.00 C ATOM 268 O CYS A 19 9.110 5.425 -9.834 1.00 0.00 O ATOM 269 CB CYS A 19 9.893 2.181 -9.838 1.00 0.00 C ATOM 270 SG CYS A 19 8.321 1.349 -10.165 1.00 0.00 S ATOM 0 H CYS A 19 11.980 2.556 -11.233 1.00 0.00 H new ATOM 0 HA CYS A 19 9.332 3.513 -11.442 1.00 0.00 H new ATOM 0 HB2 CYS A 19 10.709 1.484 -10.029 1.00 0.00 H new ATOM 0 HB3 CYS A 19 9.941 2.445 -8.782 1.00 0.00 H new ATOM 275 N ARG A 20 11.036 4.826 -8.964 1.00 0.00 N ATOM 276 CA ARG A 20 11.048 5.999 -8.037 1.00 0.00 C ATOM 277 C ARG A 20 10.805 7.314 -8.784 1.00 0.00 C ATOM 278 O ARG A 20 10.301 8.284 -8.253 1.00 0.00 O ATOM 279 CB ARG A 20 12.372 6.067 -7.349 1.00 0.00 C ATOM 280 CG ARG A 20 12.668 4.753 -6.572 1.00 0.00 C ATOM 281 CD ARG A 20 13.370 5.211 -5.302 1.00 0.00 C ATOM 282 NE ARG A 20 13.944 4.064 -4.509 1.00 0.00 N ATOM 283 CZ ARG A 20 15.184 4.167 -4.105 1.00 0.00 C ATOM 284 NH1 ARG A 20 15.536 5.341 -3.677 1.00 0.00 N ATOM 285 NH2 ARG A 20 16.015 3.154 -4.130 1.00 0.00 N ATOM 0 H ARG A 20 11.841 4.204 -8.891 1.00 0.00 H new ATOM 0 HA ARG A 20 10.244 5.865 -7.314 1.00 0.00 H new ATOM 0 HB2 ARG A 20 13.158 6.244 -8.083 1.00 0.00 H new ATOM 0 HB3 ARG A 20 12.384 6.911 -6.660 1.00 0.00 H new ATOM 0 HG2 ARG A 20 11.750 4.211 -6.345 1.00 0.00 H new ATOM 0 HG3 ARG A 20 13.299 4.081 -7.154 1.00 0.00 H new ATOM 0 HD2 ARG A 20 14.170 5.903 -5.563 1.00 0.00 H new ATOM 0 HD3 ARG A 20 12.664 5.761 -4.679 1.00 0.00 H new ATOM 0 HE ARG A 20 13.386 3.238 -4.295 1.00 0.00 H new ATOM 0 HH11 ARG A 20 14.861 6.106 -3.672 1.00 0.00 H new ATOM 0 HH12 ARG A 20 16.488 5.499 -3.345 1.00 0.00 H new ATOM 0 HH21 ARG A 20 15.702 2.246 -4.473 1.00 0.00 H new ATOM 0 HH22 ARG A 20 16.975 3.274 -3.806 1.00 0.00 H new ATOM 299 N ARG A 21 11.208 7.325 -10.017 1.00 0.00 N ATOM 300 CA ARG A 21 11.012 8.549 -10.845 1.00 0.00 C ATOM 301 C ARG A 21 9.579 8.569 -11.391 1.00 0.00 C ATOM 302 O ARG A 21 8.862 9.522 -11.165 1.00 0.00 O ATOM 303 CB ARG A 21 12.065 8.497 -11.956 1.00 0.00 C ATOM 304 CG ARG A 21 13.346 9.211 -11.469 1.00 0.00 C ATOM 305 CD ARG A 21 14.499 8.735 -12.346 1.00 0.00 C ATOM 306 NE ARG A 21 15.682 9.658 -12.178 1.00 0.00 N ATOM 307 CZ ARG A 21 16.861 9.241 -11.786 1.00 0.00 C ATOM 308 NH1 ARG A 21 17.187 7.992 -11.963 1.00 0.00 N ATOM 309 NH2 ARG A 21 17.675 10.098 -11.230 1.00 0.00 N ATOM 0 H ARG A 21 11.664 6.545 -10.491 1.00 0.00 H new ATOM 0 HA ARG A 21 11.138 9.467 -10.271 1.00 0.00 H new ATOM 0 HB2 ARG A 21 12.287 7.462 -12.216 1.00 0.00 H new ATOM 0 HB3 ARG A 21 11.685 8.978 -12.857 1.00 0.00 H new ATOM 0 HG2 ARG A 21 13.232 10.293 -11.540 1.00 0.00 H new ATOM 0 HG3 ARG A 21 13.540 8.979 -10.422 1.00 0.00 H new ATOM 0 HD2 ARG A 21 14.779 7.717 -12.075 1.00 0.00 H new ATOM 0 HD3 ARG A 21 14.189 8.713 -13.391 1.00 0.00 H new ATOM 0 HE ARG A 21 15.558 10.650 -12.379 1.00 0.00 H new ATOM 0 HH11 ARG A 21 16.527 7.350 -12.403 1.00 0.00 H new ATOM 0 HH12 ARG A 21 18.102 7.656 -11.662 1.00 0.00 H new ATOM 0 HH21 ARG A 21 17.388 11.069 -11.109 1.00 0.00 H new ATOM 0 HH22 ARG A 21 18.598 9.796 -10.917 1.00 0.00 H new ATOM 323 N VAL A 22 9.199 7.522 -12.065 1.00 0.00 N ATOM 324 CA VAL A 22 7.810 7.456 -12.653 1.00 0.00 C ATOM 325 C VAL A 22 6.752 7.556 -11.539 1.00 0.00 C ATOM 326 O VAL A 22 5.874 8.392 -11.566 1.00 0.00 O ATOM 327 CB VAL A 22 7.643 6.107 -13.429 1.00 0.00 C ATOM 328 CG1 VAL A 22 6.366 6.126 -14.238 1.00 0.00 C ATOM 329 CG2 VAL A 22 8.783 5.935 -14.402 1.00 0.00 C ATOM 0 H VAL A 22 9.781 6.703 -12.241 1.00 0.00 H new ATOM 0 HA VAL A 22 7.670 8.292 -13.338 1.00 0.00 H new ATOM 0 HB VAL A 22 7.624 5.297 -12.700 1.00 0.00 H new ATOM 0 HG11 VAL A 22 6.260 5.183 -14.774 1.00 0.00 H new ATOM 0 HG12 VAL A 22 5.515 6.262 -13.571 1.00 0.00 H new ATOM 0 HG13 VAL A 22 6.401 6.947 -14.954 1.00 0.00 H new ATOM 0 HG21 VAL A 22 8.663 4.995 -14.940 1.00 0.00 H new ATOM 0 HG22 VAL A 22 8.783 6.762 -15.112 1.00 0.00 H new ATOM 0 HG23 VAL A 22 9.727 5.924 -13.858 1.00 0.00 H new ATOM 339 N CYS A 23 6.869 6.709 -10.557 1.00 0.00 N ATOM 340 CA CYS A 23 5.881 6.743 -9.447 1.00 0.00 C ATOM 341 C CYS A 23 5.882 8.140 -8.831 1.00 0.00 C ATOM 342 O CYS A 23 4.850 8.703 -8.507 1.00 0.00 O ATOM 343 CB CYS A 23 6.279 5.662 -8.445 1.00 0.00 C ATOM 344 SG CYS A 23 5.205 5.473 -7.005 1.00 0.00 S ATOM 0 H CYS A 23 7.599 6.001 -10.475 1.00 0.00 H new ATOM 0 HA CYS A 23 4.866 6.541 -9.790 1.00 0.00 H new ATOM 0 HB2 CYS A 23 6.320 4.707 -8.969 1.00 0.00 H new ATOM 0 HB3 CYS A 23 7.288 5.876 -8.094 1.00 0.00 H new ATOM 349 N LYS A 24 7.067 8.686 -8.712 1.00 0.00 N ATOM 350 CA LYS A 24 7.139 10.056 -8.106 1.00 0.00 C ATOM 351 C LYS A 24 6.805 11.140 -9.150 1.00 0.00 C ATOM 352 O LYS A 24 6.690 12.296 -8.787 1.00 0.00 O ATOM 353 CB LYS A 24 8.550 10.263 -7.542 1.00 0.00 C ATOM 354 CG LYS A 24 8.591 11.540 -6.676 1.00 0.00 C ATOM 355 CD LYS A 24 9.873 11.664 -5.818 1.00 0.00 C ATOM 356 CE LYS A 24 11.178 11.712 -6.655 1.00 0.00 C ATOM 357 NZ LYS A 24 11.422 10.449 -7.416 1.00 0.00 N ATOM 0 H LYS A 24 7.953 8.267 -8.994 1.00 0.00 H new ATOM 0 HA LYS A 24 6.404 10.140 -7.306 1.00 0.00 H new ATOM 0 HB2 LYS A 24 8.842 9.399 -6.945 1.00 0.00 H new ATOM 0 HB3 LYS A 24 9.268 10.344 -8.358 1.00 0.00 H new ATOM 0 HG2 LYS A 24 8.512 12.412 -7.325 1.00 0.00 H new ATOM 0 HG3 LYS A 24 7.721 11.552 -6.019 1.00 0.00 H new ATOM 0 HD2 LYS A 24 9.808 12.567 -5.210 1.00 0.00 H new ATOM 0 HD3 LYS A 24 9.923 10.820 -5.130 1.00 0.00 H new ATOM 0 HE2 LYS A 24 11.127 12.548 -7.353 1.00 0.00 H new ATOM 0 HE3 LYS A 24 12.023 11.901 -5.993 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 12.418 10.168 -7.312 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 10.809 9.696 -7.044 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 11.209 10.603 -8.422 1.00 0.00 H new ATOM 371 N GLU A 25 6.669 10.759 -10.399 1.00 0.00 N ATOM 372 CA GLU A 25 6.334 11.787 -11.425 1.00 0.00 C ATOM 373 C GLU A 25 4.790 11.793 -11.518 1.00 0.00 C ATOM 374 O GLU A 25 4.181 12.840 -11.617 1.00 0.00 O ATOM 375 CB GLU A 25 6.966 11.445 -12.864 1.00 0.00 C ATOM 376 CG GLU A 25 5.994 10.633 -13.797 1.00 0.00 C ATOM 377 CD GLU A 25 6.559 10.474 -15.211 1.00 0.00 C ATOM 378 OE1 GLU A 25 7.290 9.507 -15.378 1.00 0.00 O ATOM 379 OE2 GLU A 25 6.237 11.323 -16.026 1.00 0.00 O ATOM 0 H GLU A 25 6.773 9.804 -10.743 1.00 0.00 H new ATOM 0 HA GLU A 25 6.744 12.755 -11.138 1.00 0.00 H new ATOM 0 HB2 GLU A 25 7.242 12.375 -13.361 1.00 0.00 H new ATOM 0 HB3 GLU A 25 7.884 10.874 -12.723 1.00 0.00 H new ATOM 0 HG2 GLU A 25 5.815 9.648 -13.365 1.00 0.00 H new ATOM 0 HG3 GLU A 25 5.030 11.140 -13.846 1.00 0.00 H new ATOM 386 N GLU A 26 4.204 10.617 -11.483 1.00 0.00 N ATOM 387 CA GLU A 26 2.718 10.486 -11.565 1.00 0.00 C ATOM 388 C GLU A 26 1.939 11.116 -10.399 1.00 0.00 C ATOM 389 O GLU A 26 0.796 11.518 -10.554 1.00 0.00 O ATOM 390 CB GLU A 26 2.353 8.967 -11.682 1.00 0.00 C ATOM 391 CG GLU A 26 2.449 8.104 -10.405 1.00 0.00 C ATOM 392 CD GLU A 26 1.552 6.852 -10.582 1.00 0.00 C ATOM 393 OE1 GLU A 26 0.369 7.022 -10.317 1.00 0.00 O ATOM 394 OE2 GLU A 26 2.052 5.806 -10.972 1.00 0.00 O ATOM 0 H GLU A 26 4.703 9.732 -11.400 1.00 0.00 H new ATOM 0 HA GLU A 26 2.414 11.050 -12.447 1.00 0.00 H new ATOM 0 HB2 GLU A 26 1.333 8.896 -12.059 1.00 0.00 H new ATOM 0 HB3 GLU A 26 3.003 8.523 -12.436 1.00 0.00 H new ATOM 0 HG2 GLU A 26 3.482 7.806 -10.227 1.00 0.00 H new ATOM 0 HG3 GLU A 26 2.129 8.678 -9.536 1.00 0.00 H new ATOM 401 N GLY A 27 2.577 11.161 -9.262 1.00 0.00 N ATOM 402 CA GLY A 27 1.907 11.760 -8.060 1.00 0.00 C ATOM 403 C GLY A 27 2.130 10.974 -6.773 1.00 0.00 C ATOM 404 O GLY A 27 1.668 11.387 -5.728 1.00 0.00 O ATOM 0 H GLY A 27 3.524 10.814 -9.108 1.00 0.00 H new ATOM 0 HA2 GLY A 27 2.273 12.777 -7.921 1.00 0.00 H new ATOM 0 HA3 GLY A 27 0.836 11.830 -8.250 1.00 0.00 H new ATOM 408 N ARG A 28 2.834 9.872 -6.858 1.00 0.00 N ATOM 409 CA ARG A 28 3.096 9.047 -5.637 1.00 0.00 C ATOM 410 C ARG A 28 4.413 9.543 -5.047 1.00 0.00 C ATOM 411 O ARG A 28 4.931 10.576 -5.427 1.00 0.00 O ATOM 412 CB ARG A 28 3.244 7.526 -5.988 1.00 0.00 C ATOM 413 CG ARG A 28 1.935 6.730 -5.831 1.00 0.00 C ATOM 414 CD ARG A 28 1.151 6.702 -7.178 1.00 0.00 C ATOM 415 NE ARG A 28 -0.128 7.479 -7.100 1.00 0.00 N ATOM 416 CZ ARG A 28 -0.902 7.462 -6.050 1.00 0.00 C ATOM 417 NH1 ARG A 28 -0.761 6.474 -5.227 1.00 0.00 N ATOM 418 NH2 ARG A 28 -1.777 8.403 -5.842 1.00 0.00 N ATOM 0 H ARG A 28 3.239 9.508 -7.720 1.00 0.00 H new ATOM 0 HA ARG A 28 2.263 9.147 -4.941 1.00 0.00 H new ATOM 0 HB2 ARG A 28 3.597 7.431 -7.015 1.00 0.00 H new ATOM 0 HB3 ARG A 28 4.007 7.086 -5.346 1.00 0.00 H new ATOM 0 HG2 ARG A 28 2.157 5.712 -5.511 1.00 0.00 H new ATOM 0 HG3 ARG A 28 1.319 7.181 -5.053 1.00 0.00 H new ATOM 0 HD2 ARG A 28 1.777 7.113 -7.970 1.00 0.00 H new ATOM 0 HD3 ARG A 28 0.932 5.669 -7.448 1.00 0.00 H new ATOM 0 HE ARG A 28 -0.405 8.045 -7.902 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -0.067 5.750 -5.413 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -1.344 6.419 -4.392 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -1.867 9.172 -6.506 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -2.373 8.371 -5.015 1.00 0.00 H new ATOM 432 N SER A 29 4.925 8.776 -4.129 1.00 0.00 N ATOM 433 CA SER A 29 6.207 9.157 -3.474 1.00 0.00 C ATOM 434 C SER A 29 7.395 8.448 -4.100 1.00 0.00 C ATOM 435 O SER A 29 8.457 9.026 -4.218 1.00 0.00 O ATOM 436 CB SER A 29 6.075 8.804 -2.007 1.00 0.00 C ATOM 437 OG SER A 29 4.786 9.326 -1.687 1.00 0.00 O ATOM 0 H SER A 29 4.513 7.902 -3.803 1.00 0.00 H new ATOM 0 HA SER A 29 6.392 10.223 -3.604 1.00 0.00 H new ATOM 0 HB2 SER A 29 6.132 7.728 -1.840 1.00 0.00 H new ATOM 0 HB3 SER A 29 6.861 9.262 -1.406 1.00 0.00 H new ATOM 0 HG SER A 29 4.587 9.151 -0.743 1.00 0.00 H new ATOM 443 N SER A 30 7.200 7.216 -4.488 1.00 0.00 N ATOM 444 CA SER A 30 8.280 6.391 -5.117 1.00 0.00 C ATOM 445 C SER A 30 7.645 5.058 -5.426 1.00 0.00 C ATOM 446 O SER A 30 6.597 4.754 -4.902 1.00 0.00 O ATOM 447 CB SER A 30 9.459 6.140 -4.140 1.00 0.00 C ATOM 448 OG SER A 30 10.380 7.184 -4.422 1.00 0.00 O ATOM 0 H SER A 30 6.308 6.730 -4.393 1.00 0.00 H new ATOM 0 HA SER A 30 8.676 6.904 -5.993 1.00 0.00 H new ATOM 0 HB2 SER A 30 9.128 6.172 -3.102 1.00 0.00 H new ATOM 0 HB3 SER A 30 9.908 5.160 -4.302 1.00 0.00 H new ATOM 0 HG SER A 30 9.893 8.026 -4.540 1.00 0.00 H new ATOM 454 N GLY A 31 8.286 4.282 -6.251 1.00 0.00 N ATOM 455 CA GLY A 31 7.716 2.953 -6.600 1.00 0.00 C ATOM 456 C GLY A 31 8.556 1.887 -5.933 1.00 0.00 C ATOM 457 O GLY A 31 9.721 2.078 -5.632 1.00 0.00 O ATOM 0 H GLY A 31 9.175 4.508 -6.697 1.00 0.00 H new ATOM 0 HA2 GLY A 31 6.680 2.884 -6.267 1.00 0.00 H new ATOM 0 HA3 GLY A 31 7.713 2.813 -7.681 1.00 0.00 H new ATOM 461 N HIS A 32 7.939 0.765 -5.727 1.00 0.00 N ATOM 462 CA HIS A 32 8.659 -0.355 -5.071 1.00 0.00 C ATOM 463 C HIS A 32 8.680 -1.550 -5.997 1.00 0.00 C ATOM 464 O HIS A 32 7.955 -2.491 -5.743 1.00 0.00 O ATOM 465 CB HIS A 32 7.927 -0.654 -3.733 1.00 0.00 C ATOM 466 CG HIS A 32 8.526 0.167 -2.564 1.00 0.00 C ATOM 467 ND1 HIS A 32 7.843 0.595 -1.531 1.00 0.00 N ATOM 468 CD2 HIS A 32 9.838 0.598 -2.343 1.00 0.00 C ATOM 469 CE1 HIS A 32 8.614 1.243 -0.700 1.00 0.00 C ATOM 470 NE2 HIS A 32 9.817 1.238 -1.200 1.00 0.00 N ATOM 0 H HIS A 32 6.970 0.573 -5.983 1.00 0.00 H new ATOM 0 HA HIS A 32 9.698 -0.103 -4.858 1.00 0.00 H new ATOM 0 HB2 HIS A 32 6.867 -0.422 -3.837 1.00 0.00 H new ATOM 0 HB3 HIS A 32 8.000 -1.718 -3.507 1.00 0.00 H new ATOM 0 HD2 HIS A 32 10.693 0.436 -2.983 1.00 0.00 H new ATOM 0 HE1 HIS A 32 8.310 1.699 0.231 1.00 0.00 H new ATOM 0 HE2 HIS A 32 10.630 1.672 -0.762 1.00 0.00 H new ATOM 479 N CYS A 33 9.470 -1.469 -7.045 1.00 0.00 N ATOM 480 CA CYS A 33 9.536 -2.632 -7.988 1.00 0.00 C ATOM 481 C CYS A 33 9.545 -3.972 -7.262 1.00 0.00 C ATOM 482 O CYS A 33 10.004 -4.086 -6.139 1.00 0.00 O ATOM 483 CB CYS A 33 10.799 -2.560 -8.863 1.00 0.00 C ATOM 484 SG CYS A 33 10.801 -1.308 -10.166 1.00 0.00 S ATOM 0 H CYS A 33 10.057 -0.670 -7.283 1.00 0.00 H new ATOM 0 HA CYS A 33 8.639 -2.567 -8.603 1.00 0.00 H new ATOM 0 HB2 CYS A 33 11.655 -2.379 -8.213 1.00 0.00 H new ATOM 0 HB3 CYS A 33 10.951 -3.535 -9.326 1.00 0.00 H new ATOM 489 N SER A 34 9.039 -4.929 -7.979 1.00 0.00 N ATOM 490 CA SER A 34 8.962 -6.308 -7.423 1.00 0.00 C ATOM 491 C SER A 34 10.357 -6.943 -7.276 1.00 0.00 C ATOM 492 O SER A 34 11.247 -6.608 -8.038 1.00 0.00 O ATOM 493 CB SER A 34 8.061 -7.118 -8.378 1.00 0.00 C ATOM 494 OG SER A 34 8.161 -8.481 -7.992 1.00 0.00 O ATOM 0 H SER A 34 8.675 -4.820 -8.925 1.00 0.00 H new ATOM 0 HA SER A 34 8.543 -6.295 -6.417 1.00 0.00 H new ATOM 0 HB2 SER A 34 7.028 -6.775 -8.316 1.00 0.00 H new ATOM 0 HB3 SER A 34 8.379 -6.986 -9.412 1.00 0.00 H new ATOM 0 HG SER A 34 7.598 -9.029 -8.578 1.00 0.00 H new ATOM 500 N PRO A 35 10.496 -7.835 -6.306 1.00 0.00 N ATOM 501 CA PRO A 35 11.688 -8.706 -6.151 1.00 0.00 C ATOM 502 C PRO A 35 11.993 -9.435 -7.451 1.00 0.00 C ATOM 503 O PRO A 35 13.128 -9.803 -7.679 1.00 0.00 O ATOM 504 CB PRO A 35 11.385 -9.691 -5.003 1.00 0.00 C ATOM 505 CG PRO A 35 9.994 -9.313 -4.438 1.00 0.00 C ATOM 506 CD PRO A 35 9.475 -8.091 -5.247 1.00 0.00 C ATOM 0 HA PRO A 35 12.574 -8.117 -5.913 1.00 0.00 H new ATOM 0 HB2 PRO A 35 11.388 -10.719 -5.366 1.00 0.00 H new ATOM 0 HB3 PRO A 35 12.147 -9.625 -4.227 1.00 0.00 H new ATOM 0 HG2 PRO A 35 9.304 -10.152 -4.526 1.00 0.00 H new ATOM 0 HG3 PRO A 35 10.065 -9.069 -3.378 1.00 0.00 H new ATOM 0 HD2 PRO A 35 8.500 -8.300 -5.687 1.00 0.00 H new ATOM 0 HD3 PRO A 35 9.354 -7.220 -4.603 1.00 0.00 H new ATOM 514 N SER A 36 10.980 -9.638 -8.255 1.00 0.00 N ATOM 515 CA SER A 36 11.251 -10.339 -9.532 1.00 0.00 C ATOM 516 C SER A 36 11.626 -9.199 -10.466 1.00 0.00 C ATOM 517 O SER A 36 12.807 -9.001 -10.657 1.00 0.00 O ATOM 518 CB SER A 36 9.974 -11.087 -10.000 1.00 0.00 C ATOM 519 OG SER A 36 9.814 -12.099 -9.013 1.00 0.00 O ATOM 0 H SER A 36 10.014 -9.358 -8.087 1.00 0.00 H new ATOM 0 HA SER A 36 12.030 -11.099 -9.477 1.00 0.00 H new ATOM 0 HB2 SER A 36 9.110 -10.423 -10.041 1.00 0.00 H new ATOM 0 HB3 SER A 36 10.098 -11.511 -10.996 1.00 0.00 H new ATOM 0 HG SER A 36 9.020 -12.635 -9.220 1.00 0.00 H new ATOM 525 N LEU A 37 10.670 -8.480 -11.005 1.00 0.00 N ATOM 526 CA LEU A 37 11.011 -7.356 -11.930 1.00 0.00 C ATOM 527 C LEU A 37 9.795 -6.634 -12.519 1.00 0.00 C ATOM 528 O LEU A 37 9.535 -6.653 -13.705 1.00 0.00 O ATOM 529 CB LEU A 37 11.892 -7.877 -13.104 1.00 0.00 C ATOM 530 CG LEU A 37 11.390 -9.248 -13.666 1.00 0.00 C ATOM 531 CD1 LEU A 37 11.185 -9.112 -15.151 1.00 0.00 C ATOM 532 CD2 LEU A 37 12.470 -10.281 -13.465 1.00 0.00 C ATOM 0 H LEU A 37 9.673 -8.623 -10.844 1.00 0.00 H new ATOM 0 HA LEU A 37 11.548 -6.632 -11.318 1.00 0.00 H new ATOM 0 HB2 LEU A 37 11.897 -7.139 -13.906 1.00 0.00 H new ATOM 0 HB3 LEU A 37 12.922 -7.983 -12.762 1.00 0.00 H new ATOM 0 HG LEU A 37 10.468 -9.536 -13.161 1.00 0.00 H new ATOM 0 HD11 LEU A 37 10.835 -10.060 -15.558 1.00 0.00 H new ATOM 0 HD12 LEU A 37 10.444 -8.337 -15.347 1.00 0.00 H new ATOM 0 HD13 LEU A 37 12.128 -8.840 -15.625 1.00 0.00 H new ATOM 0 HD21 LEU A 37 12.131 -11.242 -13.853 1.00 0.00 H new ATOM 0 HD22 LEU A 37 13.371 -9.973 -13.995 1.00 0.00 H new ATOM 0 HD23 LEU A 37 12.689 -10.376 -12.401 1.00 0.00 H new ATOM 544 N LYS A 38 9.065 -5.985 -11.661 1.00 0.00 N ATOM 545 CA LYS A 38 7.838 -5.241 -12.110 1.00 0.00 C ATOM 546 C LYS A 38 7.867 -3.868 -11.431 1.00 0.00 C ATOM 547 O LYS A 38 8.548 -3.737 -10.441 1.00 0.00 O ATOM 548 CB LYS A 38 6.652 -6.102 -11.689 1.00 0.00 C ATOM 549 CG LYS A 38 5.263 -5.558 -12.038 1.00 0.00 C ATOM 550 CD LYS A 38 5.049 -5.488 -13.577 1.00 0.00 C ATOM 551 CE LYS A 38 3.526 -5.635 -13.873 1.00 0.00 C ATOM 552 NZ LYS A 38 3.081 -4.879 -15.093 1.00 0.00 N ATOM 0 H LYS A 38 9.258 -5.932 -10.661 1.00 0.00 H new ATOM 0 HA LYS A 38 7.778 -5.069 -13.185 1.00 0.00 H new ATOM 0 HB2 LYS A 38 6.761 -7.084 -12.150 1.00 0.00 H new ATOM 0 HB3 LYS A 38 6.701 -6.249 -10.610 1.00 0.00 H new ATOM 0 HG2 LYS A 38 4.499 -6.195 -11.592 1.00 0.00 H new ATOM 0 HG3 LYS A 38 5.141 -4.564 -11.607 1.00 0.00 H new ATOM 0 HD2 LYS A 38 5.421 -4.541 -13.968 1.00 0.00 H new ATOM 0 HD3 LYS A 38 5.609 -6.280 -14.074 1.00 0.00 H new ATOM 0 HE2 LYS A 38 3.288 -6.691 -14.002 1.00 0.00 H new ATOM 0 HE3 LYS A 38 2.960 -5.284 -13.010 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 2.060 -5.018 -15.234 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 3.278 -3.866 -14.965 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 3.596 -5.229 -15.926 1.00 0.00 H new ATOM 566 N CYS A 39 7.126 -2.926 -11.939 1.00 0.00 N ATOM 567 CA CYS A 39 7.126 -1.554 -11.322 1.00 0.00 C ATOM 568 C CYS A 39 5.851 -1.169 -10.563 1.00 0.00 C ATOM 569 O CYS A 39 4.831 -0.829 -11.149 1.00 0.00 O ATOM 570 CB CYS A 39 7.361 -0.494 -12.413 1.00 0.00 C ATOM 571 SG CYS A 39 8.668 0.697 -12.045 1.00 0.00 S ATOM 0 H CYS A 39 6.519 -3.037 -12.751 1.00 0.00 H new ATOM 0 HA CYS A 39 7.928 -1.587 -10.585 1.00 0.00 H new ATOM 0 HB2 CYS A 39 7.604 -1.002 -13.346 1.00 0.00 H new ATOM 0 HB3 CYS A 39 6.430 0.049 -12.578 1.00 0.00 H new ATOM 576 N TRP A 40 5.949 -1.222 -9.264 1.00 0.00 N ATOM 577 CA TRP A 40 4.848 -0.895 -8.368 1.00 0.00 C ATOM 578 C TRP A 40 5.084 0.491 -7.840 1.00 0.00 C ATOM 579 O TRP A 40 6.212 0.926 -7.740 1.00 0.00 O ATOM 580 CB TRP A 40 4.888 -1.855 -7.261 1.00 0.00 C ATOM 581 CG TRP A 40 4.527 -3.246 -7.720 1.00 0.00 C ATOM 582 CD1 TRP A 40 5.260 -4.087 -8.499 1.00 0.00 C ATOM 583 CD2 TRP A 40 3.369 -3.856 -7.396 1.00 0.00 C ATOM 584 NE1 TRP A 40 4.510 -5.152 -8.597 1.00 0.00 N ATOM 585 CE2 TRP A 40 3.345 -5.121 -7.970 1.00 0.00 C ATOM 586 CE3 TRP A 40 2.325 -3.378 -6.624 1.00 0.00 C ATOM 587 CZ2 TRP A 40 2.223 -5.920 -7.754 1.00 0.00 C ATOM 588 CZ3 TRP A 40 1.206 -4.174 -6.406 1.00 0.00 C ATOM 589 CH2 TRP A 40 1.164 -5.446 -6.975 1.00 0.00 C ATOM 0 H TRP A 40 6.804 -1.496 -8.780 1.00 0.00 H new ATOM 0 HA TRP A 40 3.883 -0.940 -8.873 1.00 0.00 H new ATOM 0 HB2 TRP A 40 5.885 -1.863 -6.822 1.00 0.00 H new ATOM 0 HB3 TRP A 40 4.198 -1.539 -6.479 1.00 0.00 H new ATOM 0 HD1 TRP A 40 6.233 -3.915 -8.934 1.00 0.00 H new ATOM 0 HE1 TRP A 40 4.808 -5.968 -9.131 1.00 0.00 H new ATOM 0 HE3 TRP A 40 2.379 -2.390 -6.192 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 2.172 -6.907 -8.189 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 0.384 -3.813 -5.806 1.00 0.00 H new ATOM 0 HH2 TRP A 40 0.301 -6.074 -6.811 1.00 0.00 H new ATOM 600 N CYS A 41 4.003 1.094 -7.484 1.00 0.00 N ATOM 601 CA CYS A 41 4.062 2.467 -6.950 1.00 0.00 C ATOM 602 C CYS A 41 3.625 2.381 -5.480 1.00 0.00 C ATOM 603 O CYS A 41 2.810 1.535 -5.147 1.00 0.00 O ATOM 604 CB CYS A 41 3.140 3.293 -7.823 1.00 0.00 C ATOM 605 SG CYS A 41 3.378 5.078 -7.770 1.00 0.00 S ATOM 0 H CYS A 41 3.068 0.691 -7.540 1.00 0.00 H new ATOM 0 HA CYS A 41 5.047 2.933 -6.970 1.00 0.00 H new ATOM 0 HB2 CYS A 41 3.259 2.962 -8.855 1.00 0.00 H new ATOM 0 HB3 CYS A 41 2.111 3.076 -7.535 1.00 0.00 H new ATOM 610 N GLU A 42 4.173 3.257 -4.674 1.00 0.00 N ATOM 611 CA GLU A 42 3.868 3.312 -3.206 1.00 0.00 C ATOM 612 C GLU A 42 3.018 4.587 -2.973 1.00 0.00 C ATOM 613 O GLU A 42 3.386 5.671 -3.392 1.00 0.00 O ATOM 614 CB GLU A 42 5.285 3.307 -2.517 1.00 0.00 C ATOM 615 CG GLU A 42 5.260 3.044 -0.973 1.00 0.00 C ATOM 616 CD GLU A 42 4.896 4.338 -0.233 1.00 0.00 C ATOM 617 OE1 GLU A 42 5.801 5.154 -0.117 1.00 0.00 O ATOM 618 OE2 GLU A 42 3.742 4.413 0.156 1.00 0.00 O ATOM 0 H GLU A 42 4.843 3.961 -4.983 1.00 0.00 H new ATOM 0 HA GLU A 42 3.285 2.488 -2.795 1.00 0.00 H new ATOM 0 HB2 GLU A 42 5.902 2.545 -2.992 1.00 0.00 H new ATOM 0 HB3 GLU A 42 5.767 4.267 -2.701 1.00 0.00 H new ATOM 0 HG2 GLU A 42 4.535 2.264 -0.739 1.00 0.00 H new ATOM 0 HG3 GLU A 42 6.234 2.685 -0.640 1.00 0.00 H new ATOM 625 N GLY A 43 1.914 4.375 -2.301 1.00 0.00 N ATOM 626 CA GLY A 43 0.936 5.468 -1.973 1.00 0.00 C ATOM 627 C GLY A 43 -0.436 5.161 -2.608 1.00 0.00 C ATOM 628 O GLY A 43 -1.318 6.001 -2.665 1.00 0.00 O ATOM 0 H GLY A 43 1.638 3.457 -1.952 1.00 0.00 H new ATOM 0 HA2 GLY A 43 0.832 5.561 -0.892 1.00 0.00 H new ATOM 0 HA3 GLY A 43 1.310 6.423 -2.341 1.00 0.00 H new ATOM 632 N CYS A 44 -0.558 3.948 -3.087 1.00 0.00 N ATOM 633 CA CYS A 44 -1.809 3.462 -3.738 1.00 0.00 C ATOM 634 C CYS A 44 -2.170 2.143 -3.034 1.00 0.00 C ATOM 635 O CYS A 44 -1.273 1.318 -2.964 1.00 0.00 O ATOM 636 CB CYS A 44 -1.516 3.247 -5.247 1.00 0.00 C ATOM 637 SG CYS A 44 -2.909 2.801 -6.310 1.00 0.00 S ATOM 638 OXT CYS A 44 -3.301 2.022 -2.603 1.00 0.00 O ATOM 0 H CYS A 44 0.187 3.252 -3.051 1.00 0.00 H new ATOM 0 HA CYS A 44 -2.639 4.164 -3.656 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -1.074 4.163 -5.638 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -0.761 2.466 -5.336 1.00 0.00 H new TER 643 CYS A 44