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+ 145:sc= 2.33 (180deg=0.345) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 141:sc= -0.312 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -1.46! C(o=-1.5!,f=-4.5!) USER MOD Single : A 18 THR OG1 : rot -160:sc= 0.0912 USER MOD Single : A 24 LYS NZ :NH3+ 160:sc= -0.0122 (180deg=-0.262) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 HIS : no HD1:sc= -2.33 K(o=-2.3,f=-4.1!) USER MOD Single : A 34 SER OG : rot 180:sc= -0.397 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 0.545 0.072 -1.081 1.00 0.00 N ATOM 2 CA ASP A 1 1.368 0.130 -2.324 1.00 0.00 C ATOM 3 C ASP A 1 0.421 -0.144 -3.468 1.00 0.00 C ATOM 4 O ASP A 1 -0.635 -0.720 -3.277 1.00 0.00 O ATOM 5 CB ASP A 1 2.449 -0.974 -2.440 1.00 0.00 C ATOM 6 CG ASP A 1 3.402 -0.968 -1.262 1.00 0.00 C ATOM 7 OD1 ASP A 1 2.896 -0.728 -0.180 1.00 0.00 O ATOM 8 OD2 ASP A 1 4.556 -1.218 -1.568 1.00 0.00 O ATOM 0 H1 ASP A 1 1.112 -0.331 -0.308 1.00 0.00 H new ATOM 0 H2 ASP A 1 0.239 1.032 -0.822 1.00 0.00 H new ATOM 0 H3 ASP A 1 -0.291 -0.525 -1.245 1.00 0.00 H new ATOM 0 HA ASP A 1 1.868 1.099 -2.325 1.00 0.00 H new ATOM 0 HB2 ASP A 1 1.965 -1.948 -2.509 1.00 0.00 H new ATOM 0 HB3 ASP A 1 3.013 -0.833 -3.362 1.00 0.00 H new ATOM 15 N CYS A 2 0.854 0.292 -4.612 1.00 0.00 N ATOM 16 CA CYS A 2 0.073 0.111 -5.854 1.00 0.00 C ATOM 17 C CYS A 2 1.130 -0.179 -6.952 1.00 0.00 C ATOM 18 O CYS A 2 2.313 0.032 -6.748 1.00 0.00 O ATOM 19 CB CYS A 2 -0.730 1.416 -6.120 1.00 0.00 C ATOM 20 SG CYS A 2 0.134 3.004 -6.230 1.00 0.00 S ATOM 0 H CYS A 2 1.741 0.779 -4.738 1.00 0.00 H new ATOM 0 HA CYS A 2 -0.653 -0.701 -5.814 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.274 1.277 -7.054 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.474 1.506 -5.329 1.00 0.00 H new ATOM 25 N LEU A 3 0.693 -0.636 -8.092 1.00 0.00 N ATOM 26 CA LEU A 3 1.670 -0.934 -9.194 1.00 0.00 C ATOM 27 C LEU A 3 1.639 0.349 -10.007 1.00 0.00 C ATOM 28 O LEU A 3 0.653 1.057 -9.929 1.00 0.00 O ATOM 29 CB LEU A 3 1.196 -2.106 -10.102 1.00 0.00 C ATOM 30 CG LEU A 3 1.734 -3.496 -9.648 1.00 0.00 C ATOM 31 CD1 LEU A 3 1.093 -4.582 -10.479 1.00 0.00 C ATOM 32 CD2 LEU A 3 3.215 -3.574 -9.922 1.00 0.00 C ATOM 0 H LEU A 3 -0.286 -0.817 -8.314 1.00 0.00 H new ATOM 0 HA LEU A 3 2.647 -1.224 -8.808 1.00 0.00 H new ATOM 0 HB2 LEU A 3 0.106 -2.131 -10.111 1.00 0.00 H new ATOM 0 HB3 LEU A 3 1.519 -1.916 -11.126 1.00 0.00 H new ATOM 0 HG LEU A 3 1.514 -3.622 -8.588 1.00 0.00 H new ATOM 0 HD11 LEU A 3 1.470 -5.554 -10.161 1.00 0.00 H new ATOM 0 HD12 LEU A 3 0.012 -4.551 -10.346 1.00 0.00 H new ATOM 0 HD13 LEU A 3 1.334 -4.426 -11.530 1.00 0.00 H new ATOM 0 HD21 LEU A 3 3.593 -4.546 -9.605 1.00 0.00 H new ATOM 0 HD22 LEU A 3 3.395 -3.445 -10.989 1.00 0.00 H new ATOM 0 HD23 LEU A 3 3.729 -2.787 -9.370 1.00 0.00 H new ATOM 44 N SER A 4 2.659 0.652 -10.751 1.00 0.00 N ATOM 45 CA SER A 4 2.576 1.916 -11.529 1.00 0.00 C ATOM 46 C SER A 4 1.516 1.873 -12.649 1.00 0.00 C ATOM 47 O SER A 4 1.432 0.911 -13.383 1.00 0.00 O ATOM 48 CB SER A 4 3.955 2.155 -12.103 1.00 0.00 C ATOM 49 OG SER A 4 4.266 3.462 -11.666 1.00 0.00 O ATOM 0 H SER A 4 3.515 0.107 -10.855 1.00 0.00 H new ATOM 0 HA SER A 4 2.260 2.727 -10.873 1.00 0.00 H new ATOM 0 HB2 SER A 4 4.676 1.425 -11.735 1.00 0.00 H new ATOM 0 HB3 SER A 4 3.956 2.083 -13.191 1.00 0.00 H new ATOM 0 HG SER A 4 5.156 3.712 -11.991 1.00 0.00 H new ATOM 55 N GLY A 5 0.732 2.917 -12.762 1.00 0.00 N ATOM 56 CA GLY A 5 -0.328 2.970 -13.830 1.00 0.00 C ATOM 57 C GLY A 5 0.307 3.320 -15.189 1.00 0.00 C ATOM 58 O GLY A 5 -0.252 3.037 -16.229 1.00 0.00 O ATOM 0 H GLY A 5 0.777 3.740 -12.161 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -0.838 2.009 -13.895 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -1.081 3.714 -13.569 1.00 0.00 H new ATOM 62 N ARG A 6 1.464 3.931 -15.119 1.00 0.00 N ATOM 63 CA ARG A 6 2.220 4.341 -16.357 1.00 0.00 C ATOM 64 C ARG A 6 3.374 3.362 -16.721 1.00 0.00 C ATOM 65 O ARG A 6 3.592 3.069 -17.881 1.00 0.00 O ATOM 66 CB ARG A 6 2.882 5.759 -16.187 1.00 0.00 C ATOM 67 CG ARG A 6 1.969 7.021 -16.384 1.00 0.00 C ATOM 68 CD ARG A 6 0.937 7.258 -15.276 1.00 0.00 C ATOM 69 NE ARG A 6 0.430 8.665 -15.479 1.00 0.00 N ATOM 70 CZ ARG A 6 -0.482 9.189 -14.713 1.00 0.00 C ATOM 71 NH1 ARG A 6 -0.820 8.554 -13.650 1.00 0.00 N ATOM 72 NH2 ARG A 6 -1.033 10.328 -15.000 1.00 0.00 N ATOM 0 H ARG A 6 1.929 4.170 -14.243 1.00 0.00 H new ATOM 0 HA ARG A 6 1.469 4.341 -17.147 1.00 0.00 H new ATOM 0 HB2 ARG A 6 3.313 5.810 -15.187 1.00 0.00 H new ATOM 0 HB3 ARG A 6 3.709 5.830 -16.894 1.00 0.00 H new ATOM 0 HG2 ARG A 6 2.606 7.902 -16.460 1.00 0.00 H new ATOM 0 HG3 ARG A 6 1.443 6.925 -17.334 1.00 0.00 H new ATOM 0 HD2 ARG A 6 0.123 6.536 -15.339 1.00 0.00 H new ATOM 0 HD3 ARG A 6 1.388 7.144 -14.290 1.00 0.00 H new ATOM 0 HE ARG A 6 0.815 9.223 -16.241 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -0.376 7.663 -13.425 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -1.532 8.940 -13.030 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -0.753 10.832 -15.841 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -1.746 10.719 -14.384 1.00 0.00 H new ATOM 86 N TYR A 7 4.077 2.889 -15.724 1.00 0.00 N ATOM 87 CA TYR A 7 5.222 1.942 -15.986 1.00 0.00 C ATOM 88 C TYR A 7 4.704 0.584 -16.492 1.00 0.00 C ATOM 89 O TYR A 7 4.327 -0.280 -15.722 1.00 0.00 O ATOM 90 CB TYR A 7 6.044 1.732 -14.673 1.00 0.00 C ATOM 91 CG TYR A 7 7.377 1.026 -14.982 1.00 0.00 C ATOM 92 CD1 TYR A 7 7.380 -0.270 -15.470 1.00 0.00 C ATOM 93 CD2 TYR A 7 8.586 1.667 -14.786 1.00 0.00 C ATOM 94 CE1 TYR A 7 8.556 -0.912 -15.762 1.00 0.00 C ATOM 95 CE2 TYR A 7 9.773 1.014 -15.083 1.00 0.00 C ATOM 96 CZ TYR A 7 9.759 -0.277 -15.571 1.00 0.00 C ATOM 97 OH TYR A 7 10.899 -0.987 -15.879 1.00 0.00 O ATOM 0 H TYR A 7 3.915 3.111 -14.742 1.00 0.00 H new ATOM 0 HA TYR A 7 5.861 2.378 -16.754 1.00 0.00 H new ATOM 0 HB2 TYR A 7 6.236 2.694 -14.199 1.00 0.00 H new ATOM 0 HB3 TYR A 7 5.466 1.138 -13.965 1.00 0.00 H new ATOM 0 HD1 TYR A 7 6.442 -0.783 -15.623 1.00 0.00 H new ATOM 0 HD2 TYR A 7 8.606 2.676 -14.402 1.00 0.00 H new ATOM 0 HE1 TYR A 7 8.536 -1.922 -16.144 1.00 0.00 H new ATOM 0 HE2 TYR A 7 10.715 1.519 -14.931 1.00 0.00 H new ATOM 0 HH TYR A 7 11.553 -0.390 -16.298 1.00 0.00 H new ATOM 107 N LYS A 8 4.693 0.434 -17.788 1.00 0.00 N ATOM 108 CA LYS A 8 4.210 -0.845 -18.406 1.00 0.00 C ATOM 109 C LYS A 8 5.252 -1.691 -19.180 1.00 0.00 C ATOM 110 O LYS A 8 5.184 -1.842 -20.382 1.00 0.00 O ATOM 111 CB LYS A 8 3.041 -0.436 -19.303 1.00 0.00 C ATOM 112 CG LYS A 8 1.969 0.238 -18.383 1.00 0.00 C ATOM 113 CD LYS A 8 0.754 -0.661 -18.200 1.00 0.00 C ATOM 114 CE LYS A 8 -0.099 -0.630 -19.469 1.00 0.00 C ATOM 115 NZ LYS A 8 -1.501 -0.990 -19.101 1.00 0.00 N ATOM 0 H LYS A 8 4.999 1.144 -18.454 1.00 0.00 H new ATOM 0 HA LYS A 8 3.936 -1.529 -17.603 1.00 0.00 H new ATOM 0 HB2 LYS A 8 3.373 0.255 -20.078 1.00 0.00 H new ATOM 0 HB3 LYS A 8 2.622 -1.305 -19.810 1.00 0.00 H new ATOM 0 HG2 LYS A 8 2.409 0.461 -17.411 1.00 0.00 H new ATOM 0 HG3 LYS A 8 1.659 1.188 -18.818 1.00 0.00 H new ATOM 0 HD2 LYS A 8 1.072 -1.682 -17.988 1.00 0.00 H new ATOM 0 HD3 LYS A 8 0.166 -0.326 -17.345 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -0.068 0.360 -19.923 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.292 -1.331 -20.206 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -2.098 -0.975 -19.952 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.517 -1.943 -18.684 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.866 -0.304 -18.410 1.00 0.00 H new ATOM 129 N GLY A 9 6.194 -2.219 -18.450 1.00 0.00 N ATOM 130 CA GLY A 9 7.257 -3.070 -19.078 1.00 0.00 C ATOM 131 C GLY A 9 7.784 -4.038 -18.008 1.00 0.00 C ATOM 132 O GLY A 9 7.285 -4.004 -16.898 1.00 0.00 O ATOM 0 H GLY A 9 6.278 -2.100 -17.440 1.00 0.00 H new ATOM 0 HA2 GLY A 9 6.851 -3.623 -19.925 1.00 0.00 H new ATOM 0 HA3 GLY A 9 8.066 -2.448 -19.461 1.00 0.00 H new ATOM 136 N PRO A 10 8.750 -4.862 -18.347 1.00 0.00 N ATOM 137 CA PRO A 10 9.535 -5.615 -17.332 1.00 0.00 C ATOM 138 C PRO A 10 10.468 -4.665 -16.562 1.00 0.00 C ATOM 139 O PRO A 10 11.029 -3.760 -17.144 1.00 0.00 O ATOM 140 CB PRO A 10 10.315 -6.679 -18.106 1.00 0.00 C ATOM 141 CG PRO A 10 10.119 -6.368 -19.622 1.00 0.00 C ATOM 142 CD PRO A 10 9.164 -5.153 -19.743 1.00 0.00 C ATOM 0 HA PRO A 10 8.894 -6.081 -16.584 1.00 0.00 H new ATOM 0 HB2 PRO A 10 11.372 -6.654 -17.840 1.00 0.00 H new ATOM 0 HB3 PRO A 10 9.949 -7.677 -17.866 1.00 0.00 H new ATOM 0 HG2 PRO A 10 11.077 -6.148 -20.093 1.00 0.00 H new ATOM 0 HG3 PRO A 10 9.702 -7.233 -20.138 1.00 0.00 H new ATOM 0 HD2 PRO A 10 9.666 -4.297 -20.194 1.00 0.00 H new ATOM 0 HD3 PRO A 10 8.304 -5.386 -20.371 1.00 0.00 H new ATOM 150 N CYS A 11 10.594 -4.920 -15.289 1.00 0.00 N ATOM 151 CA CYS A 11 11.468 -4.084 -14.410 1.00 0.00 C ATOM 152 C CYS A 11 12.640 -4.930 -13.902 1.00 0.00 C ATOM 153 O CYS A 11 12.422 -5.836 -13.124 1.00 0.00 O ATOM 154 CB CYS A 11 10.646 -3.585 -13.215 1.00 0.00 C ATOM 155 SG CYS A 11 11.589 -2.721 -11.934 1.00 0.00 S ATOM 0 H CYS A 11 10.120 -5.686 -14.810 1.00 0.00 H new ATOM 0 HA CYS A 11 11.852 -3.235 -14.975 1.00 0.00 H new ATOM 0 HB2 CYS A 11 9.868 -2.916 -13.584 1.00 0.00 H new ATOM 0 HB3 CYS A 11 10.143 -4.438 -12.760 1.00 0.00 H new ATOM 160 N ALA A 12 13.834 -4.658 -14.332 1.00 0.00 N ATOM 161 CA ALA A 12 15.016 -5.448 -13.872 1.00 0.00 C ATOM 162 C ALA A 12 15.978 -4.535 -13.071 1.00 0.00 C ATOM 163 O ALA A 12 15.690 -3.388 -12.778 1.00 0.00 O ATOM 164 CB ALA A 12 15.662 -6.001 -15.117 1.00 0.00 C ATOM 0 H ALA A 12 14.051 -3.912 -14.993 1.00 0.00 H new ATOM 0 HA ALA A 12 14.736 -6.262 -13.204 1.00 0.00 H new ATOM 0 HB1 ALA A 12 16.536 -6.591 -14.842 1.00 0.00 H new ATOM 0 HB2 ALA A 12 14.949 -6.634 -15.646 1.00 0.00 H new ATOM 0 HB3 ALA A 12 15.968 -5.179 -15.764 1.00 0.00 H new ATOM 170 N VAL A 13 17.124 -5.054 -12.717 1.00 0.00 N ATOM 171 CA VAL A 13 18.117 -4.273 -11.951 1.00 0.00 C ATOM 172 C VAL A 13 18.400 -2.877 -12.545 1.00 0.00 C ATOM 173 O VAL A 13 18.861 -1.992 -11.851 1.00 0.00 O ATOM 174 CB VAL A 13 19.396 -5.132 -11.887 1.00 0.00 C ATOM 175 CG1 VAL A 13 19.116 -6.448 -11.207 1.00 0.00 C ATOM 176 CG2 VAL A 13 19.965 -5.404 -13.261 1.00 0.00 C ATOM 0 H VAL A 13 17.412 -6.008 -12.935 1.00 0.00 H new ATOM 0 HA VAL A 13 17.724 -4.064 -10.956 1.00 0.00 H new ATOM 0 HB VAL A 13 20.129 -4.563 -11.314 1.00 0.00 H new ATOM 0 HG11 VAL A 13 20.030 -7.041 -11.171 1.00 0.00 H new ATOM 0 HG12 VAL A 13 18.762 -6.265 -10.192 1.00 0.00 H new ATOM 0 HG13 VAL A 13 18.353 -6.991 -11.765 1.00 0.00 H new ATOM 0 HG21 VAL A 13 20.865 -6.012 -13.168 1.00 0.00 H new ATOM 0 HG22 VAL A 13 19.227 -5.937 -13.861 1.00 0.00 H new ATOM 0 HG23 VAL A 13 20.214 -4.460 -13.745 1.00 0.00 H new ATOM 186 N TRP A 14 18.112 -2.725 -13.811 1.00 0.00 N ATOM 187 CA TRP A 14 18.351 -1.426 -14.507 1.00 0.00 C ATOM 188 C TRP A 14 17.087 -0.573 -14.694 1.00 0.00 C ATOM 189 O TRP A 14 17.102 0.363 -15.467 1.00 0.00 O ATOM 190 CB TRP A 14 19.017 -1.804 -15.854 1.00 0.00 C ATOM 191 CG TRP A 14 18.084 -2.761 -16.615 1.00 0.00 C ATOM 192 CD1 TRP A 14 16.857 -2.438 -17.120 1.00 0.00 C ATOM 193 CD2 TRP A 14 18.319 -4.070 -16.886 1.00 0.00 C ATOM 194 NE1 TRP A 14 16.431 -3.548 -17.653 1.00 0.00 N ATOM 195 CE2 TRP A 14 17.221 -4.598 -17.578 1.00 0.00 C ATOM 196 CE3 TRP A 14 19.415 -4.862 -16.568 1.00 0.00 C ATOM 197 CZ2 TRP A 14 17.238 -5.942 -17.949 1.00 0.00 C ATOM 198 CZ3 TRP A 14 19.429 -6.209 -16.943 1.00 0.00 C ATOM 199 CH2 TRP A 14 18.335 -6.739 -17.633 1.00 0.00 C ATOM 0 H TRP A 14 17.715 -3.457 -14.401 1.00 0.00 H new ATOM 0 HA TRP A 14 18.989 -0.782 -13.902 1.00 0.00 H new ATOM 0 HB2 TRP A 14 19.205 -0.909 -16.447 1.00 0.00 H new ATOM 0 HB3 TRP A 14 19.983 -2.278 -15.678 1.00 0.00 H new ATOM 0 HD1 TRP A 14 16.355 -1.482 -17.086 1.00 0.00 H new ATOM 0 HE1 TRP A 14 15.521 -3.601 -18.110 1.00 0.00 H new ATOM 0 HE3 TRP A 14 20.253 -4.439 -16.033 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 16.399 -6.365 -18.482 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 20.276 -6.834 -16.702 1.00 0.00 H new ATOM 0 HH2 TRP A 14 18.341 -7.779 -17.924 1.00 0.00 H new ATOM 210 N ASP A 15 16.052 -0.933 -13.984 1.00 0.00 N ATOM 211 CA ASP A 15 14.743 -0.199 -14.042 1.00 0.00 C ATOM 212 C ASP A 15 14.308 0.349 -12.674 1.00 0.00 C ATOM 213 O ASP A 15 13.554 1.296 -12.598 1.00 0.00 O ATOM 214 CB ASP A 15 13.612 -1.112 -14.528 1.00 0.00 C ATOM 215 CG ASP A 15 13.762 -1.512 -16.002 1.00 0.00 C ATOM 216 OD1 ASP A 15 13.418 -0.684 -16.829 1.00 0.00 O ATOM 217 OD2 ASP A 15 14.207 -2.624 -16.216 1.00 0.00 O ATOM 0 H ASP A 15 16.055 -1.729 -13.346 1.00 0.00 H new ATOM 0 HA ASP A 15 14.912 0.625 -14.735 1.00 0.00 H new ATOM 0 HB2 ASP A 15 13.588 -2.012 -13.913 1.00 0.00 H new ATOM 0 HB3 ASP A 15 12.657 -0.605 -14.389 1.00 0.00 H new ATOM 222 N ASN A 16 14.738 -0.243 -11.593 1.00 0.00 N ATOM 223 CA ASN A 16 14.321 0.296 -10.245 1.00 0.00 C ATOM 224 C ASN A 16 14.211 1.826 -10.174 1.00 0.00 C ATOM 225 O ASN A 16 13.175 2.402 -9.902 1.00 0.00 O ATOM 226 CB ASN A 16 15.314 -0.188 -9.178 1.00 0.00 C ATOM 227 CG ASN A 16 16.767 0.029 -9.551 1.00 0.00 C ATOM 228 OD1 ASN A 16 17.346 1.078 -9.373 1.00 0.00 O ATOM 229 ND2 ASN A 16 17.389 -0.967 -10.084 1.00 0.00 N ATOM 0 H ASN A 16 15.348 -1.060 -11.572 1.00 0.00 H new ATOM 0 HA ASN A 16 13.316 -0.087 -10.066 1.00 0.00 H new ATOM 0 HB2 ASN A 16 15.108 0.330 -8.241 1.00 0.00 H new ATOM 0 HB3 ASN A 16 15.150 -1.250 -8.997 1.00 0.00 H new ATOM 0 HD21 ASN A 16 18.368 -0.871 -10.355 1.00 0.00 H new ATOM 0 HD22 ASN A 16 16.902 -1.851 -10.234 1.00 0.00 H new ATOM 236 N GLU A 17 15.309 2.481 -10.417 1.00 0.00 N ATOM 237 CA GLU A 17 15.322 3.981 -10.380 1.00 0.00 C ATOM 238 C GLU A 17 14.156 4.492 -11.242 1.00 0.00 C ATOM 239 O GLU A 17 13.432 5.378 -10.842 1.00 0.00 O ATOM 240 CB GLU A 17 16.694 4.471 -10.903 1.00 0.00 C ATOM 241 CG GLU A 17 17.067 5.867 -10.302 1.00 0.00 C ATOM 242 CD GLU A 17 18.601 6.016 -10.370 1.00 0.00 C ATOM 243 OE1 GLU A 17 19.234 5.212 -9.703 1.00 0.00 O ATOM 244 OE2 GLU A 17 19.036 6.912 -11.071 1.00 0.00 O ATOM 0 H GLU A 17 16.205 2.047 -10.641 1.00 0.00 H new ATOM 0 HA GLU A 17 15.191 4.365 -9.368 1.00 0.00 H new ATOM 0 HB2 GLU A 17 17.464 3.744 -10.645 1.00 0.00 H new ATOM 0 HB3 GLU A 17 16.669 4.536 -11.991 1.00 0.00 H new ATOM 0 HG2 GLU A 17 16.581 6.666 -10.862 1.00 0.00 H new ATOM 0 HG3 GLU A 17 16.721 5.944 -9.271 1.00 0.00 H new ATOM 251 N THR A 18 13.982 3.937 -12.404 1.00 0.00 N ATOM 252 CA THR A 18 12.869 4.353 -13.311 1.00 0.00 C ATOM 253 C THR A 18 11.607 4.402 -12.411 1.00 0.00 C ATOM 254 O THR A 18 10.877 5.372 -12.384 1.00 0.00 O ATOM 255 CB THR A 18 12.852 3.270 -14.421 1.00 0.00 C ATOM 256 OG1 THR A 18 14.229 3.086 -14.709 1.00 0.00 O ATOM 257 CG2 THR A 18 12.239 3.715 -15.722 1.00 0.00 C ATOM 0 H THR A 18 14.575 3.195 -12.776 1.00 0.00 H new ATOM 0 HA THR A 18 12.951 5.326 -13.796 1.00 0.00 H new ATOM 0 HB THR A 18 12.281 2.410 -14.071 1.00 0.00 H new ATOM 0 HG1 THR A 18 14.326 2.672 -15.592 1.00 0.00 H new ATOM 0 HG21 THR A 18 12.270 2.894 -16.438 1.00 0.00 H new ATOM 0 HG22 THR A 18 11.203 4.011 -15.554 1.00 0.00 H new ATOM 0 HG23 THR A 18 12.799 4.563 -16.117 1.00 0.00 H new ATOM 265 N CYS A 19 11.404 3.338 -11.685 1.00 0.00 N ATOM 266 CA CYS A 19 10.222 3.251 -10.757 1.00 0.00 C ATOM 267 C CYS A 19 10.218 4.473 -9.813 1.00 0.00 C ATOM 268 O CYS A 19 9.202 5.077 -9.549 1.00 0.00 O ATOM 269 CB CYS A 19 10.360 1.932 -10.011 1.00 0.00 C ATOM 270 SG CYS A 19 8.946 0.814 -9.952 1.00 0.00 S ATOM 0 H CYS A 19 12.006 2.515 -11.689 1.00 0.00 H new ATOM 0 HA CYS A 19 9.269 3.270 -11.286 1.00 0.00 H new ATOM 0 HB2 CYS A 19 11.193 1.387 -10.456 1.00 0.00 H new ATOM 0 HB3 CYS A 19 10.642 2.162 -8.983 1.00 0.00 H new ATOM 275 N ARG A 20 11.373 4.815 -9.322 1.00 0.00 N ATOM 276 CA ARG A 20 11.495 5.988 -8.397 1.00 0.00 C ATOM 277 C ARG A 20 10.998 7.260 -9.086 1.00 0.00 C ATOM 278 O ARG A 20 10.293 8.035 -8.476 1.00 0.00 O ATOM 279 CB ARG A 20 12.948 6.217 -7.969 1.00 0.00 C ATOM 280 CG ARG A 20 13.536 4.983 -7.187 1.00 0.00 C ATOM 281 CD ARG A 20 14.200 5.534 -5.925 1.00 0.00 C ATOM 282 NE ARG A 20 15.154 4.556 -5.290 1.00 0.00 N ATOM 283 CZ ARG A 20 16.292 5.012 -4.830 1.00 0.00 C ATOM 284 NH1 ARG A 20 16.229 6.168 -4.226 1.00 0.00 N ATOM 285 NH2 ARG A 20 17.403 4.342 -4.976 1.00 0.00 N ATOM 0 H ARG A 20 12.249 4.332 -9.520 1.00 0.00 H new ATOM 0 HA ARG A 20 10.890 5.767 -7.518 1.00 0.00 H new ATOM 0 HB2 ARG A 20 13.559 6.412 -8.851 1.00 0.00 H new ATOM 0 HB3 ARG A 20 13.005 7.105 -7.340 1.00 0.00 H new ATOM 0 HG2 ARG A 20 12.747 4.276 -6.931 1.00 0.00 H new ATOM 0 HG3 ARG A 20 14.259 4.445 -7.801 1.00 0.00 H new ATOM 0 HD2 ARG A 20 14.738 6.449 -6.173 1.00 0.00 H new ATOM 0 HD3 ARG A 20 13.429 5.803 -5.203 1.00 0.00 H new ATOM 0 HE ARG A 20 14.920 3.566 -5.220 1.00 0.00 H new ATOM 0 HH11 ARG A 20 15.334 6.650 -4.140 1.00 0.00 H new ATOM 0 HH12 ARG A 20 17.074 6.589 -3.841 1.00 0.00 H new ATOM 0 HH21 ARG A 20 17.397 3.443 -5.457 1.00 0.00 H new ATOM 0 HH22 ARG A 20 18.277 4.718 -4.609 1.00 0.00 H new ATOM 299 N ARG A 21 11.373 7.432 -10.323 1.00 0.00 N ATOM 300 CA ARG A 21 10.947 8.646 -11.091 1.00 0.00 C ATOM 301 C ARG A 21 9.442 8.556 -11.381 1.00 0.00 C ATOM 302 O ARG A 21 8.669 9.381 -10.944 1.00 0.00 O ATOM 303 CB ARG A 21 11.732 8.742 -12.463 1.00 0.00 C ATOM 304 CG ARG A 21 13.182 9.371 -12.389 1.00 0.00 C ATOM 305 CD ARG A 21 13.072 10.932 -12.283 1.00 0.00 C ATOM 306 NE ARG A 21 14.428 11.608 -12.299 1.00 0.00 N ATOM 307 CZ ARG A 21 14.687 12.618 -13.101 1.00 0.00 C ATOM 308 NH1 ARG A 21 13.717 13.458 -13.338 1.00 0.00 N ATOM 309 NH2 ARG A 21 15.887 12.730 -13.610 1.00 0.00 N ATOM 0 H ARG A 21 11.961 6.781 -10.843 1.00 0.00 H new ATOM 0 HA ARG A 21 11.167 9.532 -10.496 1.00 0.00 H new ATOM 0 HB2 ARG A 21 11.813 7.740 -12.883 1.00 0.00 H new ATOM 0 HB3 ARG A 21 11.136 9.332 -13.159 1.00 0.00 H new ATOM 0 HG2 ARG A 21 13.718 8.974 -11.527 1.00 0.00 H new ATOM 0 HG3 ARG A 21 13.755 9.096 -13.275 1.00 0.00 H new ATOM 0 HD2 ARG A 21 12.471 11.308 -13.111 1.00 0.00 H new ATOM 0 HD3 ARG A 21 12.548 11.195 -11.364 1.00 0.00 H new ATOM 0 HE ARG A 21 15.159 11.271 -11.672 1.00 0.00 H new ATOM 0 HH11 ARG A 21 12.803 13.317 -12.907 1.00 0.00 H new ATOM 0 HH12 ARG A 21 13.873 14.256 -13.954 1.00 0.00 H new ATOM 0 HH21 ARG A 21 16.604 12.041 -13.383 1.00 0.00 H new ATOM 0 HH22 ARG A 21 16.106 13.507 -14.234 1.00 0.00 H new ATOM 323 N VAL A 22 9.072 7.539 -12.099 1.00 0.00 N ATOM 324 CA VAL A 22 7.625 7.354 -12.466 1.00 0.00 C ATOM 325 C VAL A 22 6.716 7.450 -11.242 1.00 0.00 C ATOM 326 O VAL A 22 5.700 8.127 -11.244 1.00 0.00 O ATOM 327 CB VAL A 22 7.485 5.969 -13.181 1.00 0.00 C ATOM 328 CG1 VAL A 22 6.106 5.759 -13.753 1.00 0.00 C ATOM 329 CG2 VAL A 22 8.461 5.886 -14.323 1.00 0.00 C ATOM 0 H VAL A 22 9.703 6.820 -12.454 1.00 0.00 H new ATOM 0 HA VAL A 22 7.308 8.152 -13.138 1.00 0.00 H new ATOM 0 HB VAL A 22 7.680 5.206 -12.428 1.00 0.00 H new ATOM 0 HG11 VAL A 22 6.058 4.784 -14.239 1.00 0.00 H new ATOM 0 HG12 VAL A 22 5.369 5.801 -12.951 1.00 0.00 H new ATOM 0 HG13 VAL A 22 5.892 6.539 -14.483 1.00 0.00 H new ATOM 0 HG21 VAL A 22 8.360 4.920 -14.818 1.00 0.00 H new ATOM 0 HG22 VAL A 22 8.254 6.683 -15.037 1.00 0.00 H new ATOM 0 HG23 VAL A 22 9.477 5.994 -13.942 1.00 0.00 H new ATOM 339 N CYS A 23 7.102 6.777 -10.207 1.00 0.00 N ATOM 340 CA CYS A 23 6.241 6.837 -8.978 1.00 0.00 C ATOM 341 C CYS A 23 6.311 8.229 -8.366 1.00 0.00 C ATOM 342 O CYS A 23 5.348 8.756 -7.839 1.00 0.00 O ATOM 343 CB CYS A 23 6.747 5.783 -8.008 1.00 0.00 C ATOM 344 SG CYS A 23 5.901 5.666 -6.420 1.00 0.00 S ATOM 0 H CYS A 23 7.943 6.203 -10.143 1.00 0.00 H new ATOM 0 HA CYS A 23 5.197 6.639 -9.222 1.00 0.00 H new ATOM 0 HB2 CYS A 23 6.684 4.812 -8.499 1.00 0.00 H new ATOM 0 HB3 CYS A 23 7.803 5.976 -7.817 1.00 0.00 H new ATOM 349 N LYS A 24 7.468 8.808 -8.461 1.00 0.00 N ATOM 350 CA LYS A 24 7.600 10.180 -7.871 1.00 0.00 C ATOM 351 C LYS A 24 6.763 11.142 -8.726 1.00 0.00 C ATOM 352 O LYS A 24 6.343 12.177 -8.254 1.00 0.00 O ATOM 353 CB LYS A 24 9.056 10.618 -7.897 1.00 0.00 C ATOM 354 CG LYS A 24 9.290 11.839 -6.978 1.00 0.00 C ATOM 355 CD LYS A 24 10.672 12.436 -7.318 1.00 0.00 C ATOM 356 CE LYS A 24 11.083 13.444 -6.236 1.00 0.00 C ATOM 357 NZ LYS A 24 11.445 12.709 -4.975 1.00 0.00 N ATOM 0 H LYS A 24 8.302 8.419 -8.900 1.00 0.00 H new ATOM 0 HA LYS A 24 7.254 10.180 -6.837 1.00 0.00 H new ATOM 0 HB2 LYS A 24 9.692 9.793 -7.578 1.00 0.00 H new ATOM 0 HB3 LYS A 24 9.345 10.867 -8.918 1.00 0.00 H new ATOM 0 HG2 LYS A 24 8.507 12.583 -7.126 1.00 0.00 H new ATOM 0 HG3 LYS A 24 9.252 11.540 -5.930 1.00 0.00 H new ATOM 0 HD2 LYS A 24 11.414 11.641 -7.388 1.00 0.00 H new ATOM 0 HD3 LYS A 24 10.637 12.927 -8.291 1.00 0.00 H new ATOM 0 HE2 LYS A 24 11.931 14.037 -6.580 1.00 0.00 H new ATOM 0 HE3 LYS A 24 10.266 14.139 -6.042 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 12.030 13.322 -4.372 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 10.578 12.447 -4.465 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 11.978 11.849 -5.215 1.00 0.00 H new ATOM 371 N GLU A 25 6.578 10.758 -9.957 1.00 0.00 N ATOM 372 CA GLU A 25 5.792 11.546 -10.931 1.00 0.00 C ATOM 373 C GLU A 25 4.307 11.408 -10.568 1.00 0.00 C ATOM 374 O GLU A 25 3.638 12.411 -10.414 1.00 0.00 O ATOM 375 CB GLU A 25 6.134 10.969 -12.327 1.00 0.00 C ATOM 376 CG GLU A 25 6.905 11.998 -13.169 1.00 0.00 C ATOM 377 CD GLU A 25 6.027 13.229 -13.434 1.00 0.00 C ATOM 378 OE1 GLU A 25 4.953 12.990 -13.966 1.00 0.00 O ATOM 379 OE2 GLU A 25 6.479 14.310 -13.091 1.00 0.00 O ATOM 0 H GLU A 25 6.959 9.892 -10.338 1.00 0.00 H new ATOM 0 HA GLU A 25 6.022 12.611 -10.924 1.00 0.00 H new ATOM 0 HB2 GLU A 25 6.731 10.064 -12.215 1.00 0.00 H new ATOM 0 HB3 GLU A 25 5.217 10.685 -12.843 1.00 0.00 H new ATOM 0 HG2 GLU A 25 7.815 12.296 -12.649 1.00 0.00 H new ATOM 0 HG3 GLU A 25 7.211 11.550 -14.114 1.00 0.00 H new ATOM 386 N GLU A 26 3.823 10.183 -10.446 1.00 0.00 N ATOM 387 CA GLU A 26 2.381 9.961 -10.082 1.00 0.00 C ATOM 388 C GLU A 26 2.151 10.840 -8.846 1.00 0.00 C ATOM 389 O GLU A 26 1.151 11.516 -8.717 1.00 0.00 O ATOM 390 CB GLU A 26 2.165 8.440 -9.767 1.00 0.00 C ATOM 391 CG GLU A 26 1.117 7.796 -10.724 1.00 0.00 C ATOM 392 CD GLU A 26 -0.368 8.187 -10.403 1.00 0.00 C ATOM 393 OE1 GLU A 26 -0.878 7.751 -9.389 1.00 0.00 O ATOM 394 OE2 GLU A 26 -0.972 8.905 -11.177 1.00 0.00 O ATOM 0 H GLU A 26 4.367 9.331 -10.583 1.00 0.00 H new ATOM 0 HA GLU A 26 1.682 10.220 -10.878 1.00 0.00 H new ATOM 0 HB2 GLU A 26 3.114 7.911 -9.858 1.00 0.00 H new ATOM 0 HB3 GLU A 26 1.834 8.326 -8.735 1.00 0.00 H new ATOM 0 HG2 GLU A 26 1.346 8.091 -11.748 1.00 0.00 H new ATOM 0 HG3 GLU A 26 1.215 6.711 -10.676 1.00 0.00 H new ATOM 401 N GLY A 27 3.109 10.781 -7.965 1.00 0.00 N ATOM 402 CA GLY A 27 3.037 11.590 -6.720 1.00 0.00 C ATOM 403 C GLY A 27 2.933 10.720 -5.496 1.00 0.00 C ATOM 404 O GLY A 27 2.231 11.050 -4.561 1.00 0.00 O ATOM 0 H GLY A 27 3.944 10.203 -8.056 1.00 0.00 H new ATOM 0 HA2 GLY A 27 3.923 12.221 -6.644 1.00 0.00 H new ATOM 0 HA3 GLY A 27 2.175 12.256 -6.768 1.00 0.00 H new ATOM 408 N ARG A 28 3.640 9.621 -5.539 1.00 0.00 N ATOM 409 CA ARG A 28 3.625 8.690 -4.370 1.00 0.00 C ATOM 410 C ARG A 28 4.905 9.128 -3.650 1.00 0.00 C ATOM 411 O ARG A 28 4.927 10.186 -3.054 1.00 0.00 O ATOM 412 CB ARG A 28 3.717 7.218 -4.877 1.00 0.00 C ATOM 413 CG ARG A 28 2.420 6.425 -4.758 1.00 0.00 C ATOM 414 CD ARG A 28 1.388 7.034 -5.626 1.00 0.00 C ATOM 415 NE ARG A 28 0.575 5.915 -6.182 1.00 0.00 N ATOM 416 CZ ARG A 28 -0.410 6.198 -6.976 1.00 0.00 C ATOM 417 NH1 ARG A 28 -0.879 7.407 -6.940 1.00 0.00 N ATOM 418 NH2 ARG A 28 -0.852 5.258 -7.760 1.00 0.00 N ATOM 0 H ARG A 28 4.222 9.329 -6.324 1.00 0.00 H new ATOM 0 HA ARG A 28 2.735 8.725 -3.742 1.00 0.00 H new ATOM 0 HB2 ARG A 28 4.028 7.226 -5.922 1.00 0.00 H new ATOM 0 HB3 ARG A 28 4.496 6.702 -4.316 1.00 0.00 H new ATOM 0 HG2 ARG A 28 2.588 5.388 -5.047 1.00 0.00 H new ATOM 0 HG3 ARG A 28 2.080 6.416 -3.722 1.00 0.00 H new ATOM 0 HD2 ARG A 28 0.761 7.721 -5.057 1.00 0.00 H new ATOM 0 HD3 ARG A 28 1.849 7.612 -6.427 1.00 0.00 H new ATOM 0 HE ARG A 28 0.789 4.947 -5.943 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -0.473 8.093 -6.303 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -1.654 7.672 -7.548 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -0.425 4.332 -7.737 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -1.626 5.447 -8.397 1.00 0.00 H new ATOM 432 N SER A 29 5.929 8.331 -3.732 1.00 0.00 N ATOM 433 CA SER A 29 7.223 8.645 -3.082 1.00 0.00 C ATOM 434 C SER A 29 8.283 8.138 -4.030 1.00 0.00 C ATOM 435 O SER A 29 9.090 8.889 -4.542 1.00 0.00 O ATOM 436 CB SER A 29 7.317 7.914 -1.726 1.00 0.00 C ATOM 437 OG SER A 29 6.945 8.900 -0.775 1.00 0.00 O ATOM 0 H SER A 29 5.919 7.447 -4.240 1.00 0.00 H new ATOM 0 HA SER A 29 7.338 9.711 -2.886 1.00 0.00 H new ATOM 0 HB2 SER A 29 6.649 7.053 -1.690 1.00 0.00 H new ATOM 0 HB3 SER A 29 8.325 7.543 -1.542 1.00 0.00 H new ATOM 0 HG SER A 29 6.976 8.514 0.125 1.00 0.00 H new ATOM 443 N SER A 30 8.241 6.853 -4.229 1.00 0.00 N ATOM 444 CA SER A 30 9.229 6.207 -5.135 1.00 0.00 C ATOM 445 C SER A 30 8.706 4.848 -5.585 1.00 0.00 C ATOM 446 O SER A 30 7.708 4.375 -5.094 1.00 0.00 O ATOM 447 CB SER A 30 10.530 6.100 -4.334 1.00 0.00 C ATOM 448 OG SER A 30 10.067 5.687 -3.051 1.00 0.00 O ATOM 0 H SER A 30 7.564 6.220 -3.803 1.00 0.00 H new ATOM 0 HA SER A 30 9.401 6.781 -6.046 1.00 0.00 H new ATOM 0 HB2 SER A 30 11.217 5.375 -4.770 1.00 0.00 H new ATOM 0 HB3 SER A 30 11.058 7.052 -4.288 1.00 0.00 H new ATOM 0 HG SER A 30 10.831 5.583 -2.445 1.00 0.00 H new ATOM 454 N GLY A 31 9.366 4.205 -6.493 1.00 0.00 N ATOM 455 CA GLY A 31 8.885 2.889 -6.947 1.00 0.00 C ATOM 456 C GLY A 31 9.943 1.906 -6.544 1.00 0.00 C ATOM 457 O GLY A 31 11.115 2.232 -6.475 1.00 0.00 O ATOM 0 H GLY A 31 10.220 4.537 -6.941 1.00 0.00 H new ATOM 0 HA2 GLY A 31 7.927 2.643 -6.488 1.00 0.00 H new ATOM 0 HA3 GLY A 31 8.733 2.879 -8.026 1.00 0.00 H new ATOM 461 N HIS A 32 9.484 0.720 -6.288 1.00 0.00 N ATOM 462 CA HIS A 32 10.403 -0.377 -5.882 1.00 0.00 C ATOM 463 C HIS A 32 10.152 -1.427 -6.943 1.00 0.00 C ATOM 464 O HIS A 32 9.044 -1.513 -7.452 1.00 0.00 O ATOM 465 CB HIS A 32 10.062 -0.948 -4.449 1.00 0.00 C ATOM 466 CG HIS A 32 8.576 -1.203 -4.119 1.00 0.00 C ATOM 467 ND1 HIS A 32 7.749 -0.242 -3.810 1.00 0.00 N ATOM 468 CD2 HIS A 32 7.823 -2.386 -4.046 1.00 0.00 C ATOM 469 CE1 HIS A 32 6.563 -0.710 -3.557 1.00 0.00 C ATOM 470 NE2 HIS A 32 6.615 -2.001 -3.701 1.00 0.00 N ATOM 0 H HIS A 32 8.500 0.458 -6.343 1.00 0.00 H new ATOM 0 HA HIS A 32 11.440 -0.048 -5.813 1.00 0.00 H new ATOM 0 HB2 HIS A 32 10.600 -1.888 -4.324 1.00 0.00 H new ATOM 0 HB3 HIS A 32 10.457 -0.254 -3.707 1.00 0.00 H new ATOM 0 HD2 HIS A 32 8.163 -3.394 -4.233 1.00 0.00 H new ATOM 0 HE1 HIS A 32 5.694 -0.132 -3.278 1.00 0.00 H new ATOM 0 HE2 HIS A 32 5.824 -2.631 -3.564 1.00 0.00 H new ATOM 479 N CYS A 33 11.149 -2.213 -7.249 1.00 0.00 N ATOM 480 CA CYS A 33 10.919 -3.244 -8.307 1.00 0.00 C ATOM 481 C CYS A 33 10.488 -4.542 -7.634 1.00 0.00 C ATOM 482 O CYS A 33 10.673 -4.707 -6.441 1.00 0.00 O ATOM 483 CB CYS A 33 12.235 -3.398 -9.085 1.00 0.00 C ATOM 484 SG CYS A 33 12.186 -4.205 -10.699 1.00 0.00 S ATOM 0 H CYS A 33 12.080 -2.192 -6.832 1.00 0.00 H new ATOM 0 HA CYS A 33 10.130 -2.960 -9.004 1.00 0.00 H new ATOM 0 HB2 CYS A 33 12.658 -2.403 -9.224 1.00 0.00 H new ATOM 0 HB3 CYS A 33 12.930 -3.955 -8.456 1.00 0.00 H new ATOM 489 N SER A 34 9.934 -5.407 -8.437 1.00 0.00 N ATOM 490 CA SER A 34 9.433 -6.735 -7.957 1.00 0.00 C ATOM 491 C SER A 34 10.252 -7.904 -8.515 1.00 0.00 C ATOM 492 O SER A 34 10.695 -7.833 -9.643 1.00 0.00 O ATOM 493 CB SER A 34 7.974 -6.870 -8.396 1.00 0.00 C ATOM 494 OG SER A 34 7.533 -8.145 -7.949 1.00 0.00 O ATOM 0 H SER A 34 9.802 -5.248 -9.436 1.00 0.00 H new ATOM 0 HA SER A 34 9.528 -6.774 -6.872 1.00 0.00 H new ATOM 0 HB2 SER A 34 7.364 -6.076 -7.965 1.00 0.00 H new ATOM 0 HB3 SER A 34 7.886 -6.787 -9.479 1.00 0.00 H new ATOM 0 HG SER A 34 6.597 -8.277 -8.208 1.00 0.00 H new ATOM 500 N PRO A 35 10.423 -8.958 -7.744 1.00 0.00 N ATOM 501 CA PRO A 35 11.071 -10.191 -8.249 1.00 0.00 C ATOM 502 C PRO A 35 10.394 -10.657 -9.539 1.00 0.00 C ATOM 503 O PRO A 35 11.011 -11.340 -10.332 1.00 0.00 O ATOM 504 CB PRO A 35 10.968 -11.224 -7.108 1.00 0.00 C ATOM 505 CG PRO A 35 10.181 -10.541 -5.947 1.00 0.00 C ATOM 506 CD PRO A 35 9.995 -9.053 -6.323 1.00 0.00 C ATOM 0 HA PRO A 35 12.117 -10.034 -8.511 1.00 0.00 H new ATOM 0 HB2 PRO A 35 10.453 -12.123 -7.447 1.00 0.00 H new ATOM 0 HB3 PRO A 35 11.959 -11.531 -6.774 1.00 0.00 H new ATOM 0 HG2 PRO A 35 9.214 -11.024 -5.803 1.00 0.00 H new ATOM 0 HG3 PRO A 35 10.726 -10.634 -5.008 1.00 0.00 H new ATOM 0 HD2 PRO A 35 8.957 -8.742 -6.202 1.00 0.00 H new ATOM 0 HD3 PRO A 35 10.598 -8.407 -5.685 1.00 0.00 H new ATOM 514 N SER A 36 9.159 -10.279 -9.740 1.00 0.00 N ATOM 515 CA SER A 36 8.483 -10.718 -10.992 1.00 0.00 C ATOM 516 C SER A 36 8.609 -9.602 -12.037 1.00 0.00 C ATOM 517 O SER A 36 7.675 -9.295 -12.755 1.00 0.00 O ATOM 518 CB SER A 36 7.004 -11.007 -10.688 1.00 0.00 C ATOM 519 OG SER A 36 7.052 -11.695 -9.448 1.00 0.00 O ATOM 0 H SER A 36 8.603 -9.701 -9.110 1.00 0.00 H new ATOM 0 HA SER A 36 8.946 -11.625 -11.381 1.00 0.00 H new ATOM 0 HB2 SER A 36 6.422 -10.088 -10.616 1.00 0.00 H new ATOM 0 HB3 SER A 36 6.545 -11.615 -11.467 1.00 0.00 H new ATOM 0 HG SER A 36 6.142 -11.924 -9.166 1.00 0.00 H new ATOM 525 N LEU A 37 9.781 -9.028 -12.080 1.00 0.00 N ATOM 526 CA LEU A 37 10.119 -7.921 -13.038 1.00 0.00 C ATOM 527 C LEU A 37 8.962 -6.944 -13.231 1.00 0.00 C ATOM 528 O LEU A 37 8.547 -6.660 -14.342 1.00 0.00 O ATOM 529 CB LEU A 37 10.475 -8.516 -14.433 1.00 0.00 C ATOM 530 CG LEU A 37 11.576 -9.612 -14.456 1.00 0.00 C ATOM 531 CD1 LEU A 37 12.803 -9.019 -13.812 1.00 0.00 C ATOM 532 CD2 LEU A 37 11.167 -10.878 -13.744 1.00 0.00 C ATOM 0 H LEU A 37 10.553 -9.289 -11.466 1.00 0.00 H new ATOM 0 HA LEU A 37 10.964 -7.384 -12.607 1.00 0.00 H new ATOM 0 HB2 LEU A 37 9.567 -8.934 -14.868 1.00 0.00 H new ATOM 0 HB3 LEU A 37 10.792 -7.700 -15.082 1.00 0.00 H new ATOM 0 HG LEU A 37 11.763 -9.906 -15.489 1.00 0.00 H new ATOM 0 HD11 LEU A 37 13.604 -9.758 -13.807 1.00 0.00 H new ATOM 0 HD12 LEU A 37 13.122 -8.142 -14.375 1.00 0.00 H new ATOM 0 HD13 LEU A 37 12.572 -8.728 -12.787 1.00 0.00 H new ATOM 0 HD21 LEU A 37 11.979 -11.603 -13.796 1.00 0.00 H new ATOM 0 HD22 LEU A 37 10.947 -10.654 -12.700 1.00 0.00 H new ATOM 0 HD23 LEU A 37 10.279 -11.293 -14.221 1.00 0.00 H new ATOM 544 N LYS A 38 8.498 -6.465 -12.110 1.00 0.00 N ATOM 545 CA LYS A 38 7.361 -5.496 -12.125 1.00 0.00 C ATOM 546 C LYS A 38 7.679 -4.214 -11.315 1.00 0.00 C ATOM 547 O LYS A 38 8.533 -4.255 -10.449 1.00 0.00 O ATOM 548 CB LYS A 38 6.190 -6.276 -11.560 1.00 0.00 C ATOM 549 CG LYS A 38 4.841 -5.649 -11.954 1.00 0.00 C ATOM 550 CD LYS A 38 4.555 -5.908 -13.450 1.00 0.00 C ATOM 551 CE LYS A 38 3.462 -4.933 -13.910 1.00 0.00 C ATOM 552 NZ LYS A 38 3.117 -5.136 -15.353 1.00 0.00 N ATOM 0 H LYS A 38 8.855 -6.701 -11.184 1.00 0.00 H new ATOM 0 HA LYS A 38 7.146 -5.125 -13.127 1.00 0.00 H new ATOM 0 HB2 LYS A 38 6.231 -7.304 -11.919 1.00 0.00 H new ATOM 0 HB3 LYS A 38 6.269 -6.314 -10.474 1.00 0.00 H new ATOM 0 HG2 LYS A 38 4.042 -6.071 -11.344 1.00 0.00 H new ATOM 0 HG3 LYS A 38 4.858 -4.577 -11.759 1.00 0.00 H new ATOM 0 HD2 LYS A 38 5.461 -5.767 -14.039 1.00 0.00 H new ATOM 0 HD3 LYS A 38 4.233 -6.938 -13.602 1.00 0.00 H new ATOM 0 HE2 LYS A 38 2.570 -5.070 -13.299 1.00 0.00 H new ATOM 0 HE3 LYS A 38 3.799 -3.908 -13.756 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 2.376 -4.461 -15.631 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 3.963 -4.981 -15.937 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 2.772 -6.107 -15.494 1.00 0.00 H new ATOM 566 N CYS A 39 6.962 -3.165 -11.610 1.00 0.00 N ATOM 567 CA CYS A 39 7.180 -1.857 -10.903 1.00 0.00 C ATOM 568 C CYS A 39 6.061 -1.373 -9.974 1.00 0.00 C ATOM 569 O CYS A 39 4.954 -1.075 -10.401 1.00 0.00 O ATOM 570 CB CYS A 39 7.437 -0.760 -11.951 1.00 0.00 C ATOM 571 SG CYS A 39 9.065 -0.003 -11.795 1.00 0.00 S ATOM 0 H CYS A 39 6.226 -3.151 -12.316 1.00 0.00 H new ATOM 0 HA CYS A 39 8.030 -2.047 -10.248 1.00 0.00 H new ATOM 0 HB2 CYS A 39 7.335 -1.188 -12.949 1.00 0.00 H new ATOM 0 HB3 CYS A 39 6.673 0.012 -11.856 1.00 0.00 H new ATOM 576 N TRP A 40 6.387 -1.292 -8.723 1.00 0.00 N ATOM 577 CA TRP A 40 5.428 -0.850 -7.729 1.00 0.00 C ATOM 578 C TRP A 40 5.808 0.527 -7.333 1.00 0.00 C ATOM 579 O TRP A 40 6.965 0.880 -7.357 1.00 0.00 O ATOM 580 CB TRP A 40 5.551 -1.725 -6.596 1.00 0.00 C ATOM 581 CG TRP A 40 5.014 -3.105 -6.905 1.00 0.00 C ATOM 582 CD1 TRP A 40 5.578 -4.089 -7.664 1.00 0.00 C ATOM 583 CD2 TRP A 40 3.843 -3.542 -6.424 1.00 0.00 C ATOM 584 NE1 TRP A 40 4.702 -5.057 -7.583 1.00 0.00 N ATOM 585 CE2 TRP A 40 3.616 -4.841 -6.863 1.00 0.00 C ATOM 586 CE3 TRP A 40 2.943 -2.857 -5.619 1.00 0.00 C ATOM 587 CZ2 TRP A 40 2.435 -5.464 -6.463 1.00 0.00 C ATOM 588 CZ3 TRP A 40 1.769 -3.481 -5.224 1.00 0.00 C ATOM 589 CH2 TRP A 40 1.520 -4.787 -5.651 1.00 0.00 C ATOM 0 H TRP A 40 7.309 -1.524 -8.353 1.00 0.00 H new ATOM 0 HA TRP A 40 4.406 -0.865 -8.106 1.00 0.00 H new ATOM 0 HB2 TRP A 40 6.598 -1.798 -6.302 1.00 0.00 H new ATOM 0 HB3 TRP A 40 5.010 -1.304 -5.748 1.00 0.00 H new ATOM 0 HD1 TRP A 40 6.516 -4.073 -8.199 1.00 0.00 H new ATOM 0 HE1 TRP A 40 4.852 -5.947 -8.059 1.00 0.00 H new ATOM 0 HE3 TRP A 40 3.155 -1.846 -5.303 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 2.226 -6.474 -6.782 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 1.058 -2.965 -4.596 1.00 0.00 H new ATOM 0 HH2 TRP A 40 0.608 -5.281 -5.350 1.00 0.00 H new ATOM 600 N CYS A 41 4.811 1.231 -6.941 1.00 0.00 N ATOM 601 CA CYS A 41 4.984 2.619 -6.511 1.00 0.00 C ATOM 602 C CYS A 41 4.728 2.428 -5.037 1.00 0.00 C ATOM 603 O CYS A 41 3.918 1.603 -4.640 1.00 0.00 O ATOM 604 CB CYS A 41 3.931 3.477 -7.206 1.00 0.00 C ATOM 605 SG CYS A 41 4.024 5.270 -7.040 1.00 0.00 S ATOM 0 H CYS A 41 3.851 0.890 -6.899 1.00 0.00 H new ATOM 0 HA CYS A 41 5.929 3.115 -6.731 1.00 0.00 H new ATOM 0 HB2 CYS A 41 3.963 3.242 -8.270 1.00 0.00 H new ATOM 0 HB3 CYS A 41 2.954 3.162 -6.840 1.00 0.00 H new ATOM 610 N GLU A 42 5.436 3.206 -4.288 1.00 0.00 N ATOM 611 CA GLU A 42 5.355 3.184 -2.814 1.00 0.00 C ATOM 612 C GLU A 42 4.957 4.620 -2.487 1.00 0.00 C ATOM 613 O GLU A 42 5.613 5.522 -2.983 1.00 0.00 O ATOM 614 CB GLU A 42 6.751 2.798 -2.331 1.00 0.00 C ATOM 615 CG GLU A 42 6.805 2.434 -0.841 1.00 0.00 C ATOM 616 CD GLU A 42 8.210 1.892 -0.550 1.00 0.00 C ATOM 617 OE1 GLU A 42 8.523 0.827 -1.079 1.00 0.00 O ATOM 618 OE2 GLU A 42 8.879 2.596 0.182 1.00 0.00 O ATOM 0 H GLU A 42 6.099 3.889 -4.655 1.00 0.00 H new ATOM 0 HA GLU A 42 4.655 2.489 -2.352 1.00 0.00 H new ATOM 0 HB2 GLU A 42 7.108 1.951 -2.917 1.00 0.00 H new ATOM 0 HB3 GLU A 42 7.434 3.626 -2.519 1.00 0.00 H new ATOM 0 HG2 GLU A 42 6.596 3.309 -0.225 1.00 0.00 H new ATOM 0 HG3 GLU A 42 6.048 1.687 -0.601 1.00 0.00 H new ATOM 625 N GLY A 43 3.935 4.745 -1.673 1.00 0.00 N ATOM 626 CA GLY A 43 3.393 6.086 -1.246 1.00 0.00 C ATOM 627 C GLY A 43 1.858 6.135 -1.369 1.00 0.00 C ATOM 628 O GLY A 43 1.243 7.137 -1.062 1.00 0.00 O ATOM 0 H GLY A 43 3.436 3.951 -1.272 1.00 0.00 H new ATOM 0 HA2 GLY A 43 3.684 6.286 -0.215 1.00 0.00 H new ATOM 0 HA3 GLY A 43 3.834 6.871 -1.860 1.00 0.00 H new ATOM 632 N CYS A 44 1.319 5.031 -1.815 1.00 0.00 N ATOM 633 CA CYS A 44 -0.149 4.839 -2.019 1.00 0.00 C ATOM 634 C CYS A 44 -0.635 3.704 -1.099 1.00 0.00 C ATOM 635 O CYS A 44 0.174 2.820 -0.878 1.00 0.00 O ATOM 636 CB CYS A 44 -0.387 4.487 -3.516 1.00 0.00 C ATOM 637 SG CYS A 44 0.828 3.448 -4.382 1.00 0.00 S ATOM 638 OXT CYS A 44 -1.776 3.771 -0.675 1.00 0.00 O ATOM 0 H CYS A 44 1.870 4.208 -2.060 1.00 0.00 H new ATOM 0 HA CYS A 44 -0.705 5.743 -1.772 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -1.355 3.990 -3.587 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -0.469 5.425 -4.065 1.00 0.00 H new TER 643 CYS A 44