USER MOD reduce.3.24.130724 H: found=0, std=0, add=297, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 295 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 NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD Set 1.1: A 8 THR OG1 : rot 180:sc= 0.00817 USER MOD Set 1.2: A 11 LYS NZ :NH3+ 165:sc= 0.0727 (180deg=0.0266) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot -120:sc= -0.0374 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= -0.124 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 ASN : amide:sc= -0.053 K(o=-0.053,f=-1.7!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot -129:sc= 1.42 USER MOD Single : A 28 CYS SG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.174 X(o=-0.17,f=-0.17) USER MOD Single : A 32 GLN : amide:sc= -0.0535 K(o=-0.054,f=-0.99) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -5.076 -21.051 -6.402 1.00 0.00 N ATOM 2 CA GLY A 1 -5.408 -20.125 -7.468 1.00 0.00 C ATOM 3 C GLY A 1 -4.447 -20.218 -8.637 1.00 0.00 C ATOM 4 O GLY A 1 -4.741 -20.867 -9.641 1.00 0.00 O ATOM 0 H1 GLY A 1 -5.762 -20.949 -5.627 1.00 0.00 H new ATOM 0 H2 GLY A 1 -5.107 -22.025 -6.766 1.00 0.00 H new ATOM 0 H3 GLY A 1 -4.120 -20.844 -6.048 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.421 -20.326 -7.817 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -5.402 -19.108 -7.077 1.00 0.00 H new ATOM 8 N SER A 2 -3.296 -19.567 -8.508 1.00 0.00 N ATOM 9 CA SER A 2 -2.290 -19.574 -9.564 1.00 0.00 C ATOM 10 C SER A 2 -2.197 -20.951 -10.215 1.00 0.00 C ATOM 11 O SER A 2 -1.661 -21.892 -9.629 1.00 0.00 O ATOM 12 CB SER A 2 -0.926 -19.170 -9.002 1.00 0.00 C ATOM 13 OG SER A 2 -0.856 -17.770 -8.791 1.00 0.00 O ATOM 0 H SER A 2 -3.036 -19.028 -7.682 1.00 0.00 H new ATOM 0 HA SER A 2 -2.590 -18.851 -10.323 1.00 0.00 H new ATOM 0 HB2 SER A 2 -0.747 -19.692 -8.062 1.00 0.00 H new ATOM 0 HB3 SER A 2 -0.140 -19.477 -9.692 1.00 0.00 H new ATOM 0 HG SER A 2 -0.129 -17.394 -9.330 1.00 0.00 H new ATOM 19 N SER A 3 -2.723 -21.060 -11.431 1.00 0.00 N ATOM 20 CA SER A 3 -2.703 -22.322 -12.161 1.00 0.00 C ATOM 21 C SER A 3 -1.346 -23.006 -12.027 1.00 0.00 C ATOM 22 O SER A 3 -1.256 -24.148 -11.578 1.00 0.00 O ATOM 23 CB SER A 3 -3.023 -22.086 -13.639 1.00 0.00 C ATOM 24 OG SER A 3 -3.559 -23.253 -14.238 1.00 0.00 O ATOM 0 H SER A 3 -3.168 -20.290 -11.931 1.00 0.00 H new ATOM 0 HA SER A 3 -3.463 -22.974 -11.731 1.00 0.00 H new ATOM 0 HB2 SER A 3 -3.734 -21.266 -13.734 1.00 0.00 H new ATOM 0 HB3 SER A 3 -2.118 -21.786 -14.167 1.00 0.00 H new ATOM 0 HG SER A 3 -3.756 -23.075 -15.181 1.00 0.00 H new ATOM 30 N GLY A 4 -0.291 -22.298 -12.419 1.00 0.00 N ATOM 31 CA GLY A 4 1.047 -22.852 -12.335 1.00 0.00 C ATOM 32 C GLY A 4 2.119 -21.781 -12.333 1.00 0.00 C ATOM 33 O GLY A 4 2.979 -21.751 -13.214 1.00 0.00 O ATOM 0 H GLY A 4 -0.340 -21.350 -12.793 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.133 -23.449 -11.427 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.212 -23.525 -13.176 1.00 0.00 H new ATOM 37 N SER A 5 2.068 -20.896 -11.342 1.00 0.00 N ATOM 38 CA SER A 5 3.039 -19.814 -11.232 1.00 0.00 C ATOM 39 C SER A 5 3.198 -19.372 -9.781 1.00 0.00 C ATOM 40 O SER A 5 2.444 -19.796 -8.905 1.00 0.00 O ATOM 41 CB SER A 5 2.610 -18.626 -12.096 1.00 0.00 C ATOM 42 OG SER A 5 2.407 -19.021 -13.442 1.00 0.00 O ATOM 0 H SER A 5 1.364 -20.907 -10.604 1.00 0.00 H new ATOM 0 HA SER A 5 4.001 -20.184 -11.588 1.00 0.00 H new ATOM 0 HB2 SER A 5 1.691 -18.196 -11.698 1.00 0.00 H new ATOM 0 HB3 SER A 5 3.372 -17.847 -12.053 1.00 0.00 H new ATOM 0 HG SER A 5 2.132 -18.244 -13.973 1.00 0.00 H new ATOM 48 N SER A 6 4.184 -18.515 -9.534 1.00 0.00 N ATOM 49 CA SER A 6 4.445 -18.017 -8.189 1.00 0.00 C ATOM 50 C SER A 6 3.648 -16.744 -7.917 1.00 0.00 C ATOM 51 O SER A 6 4.163 -15.788 -7.339 1.00 0.00 O ATOM 52 CB SER A 6 5.939 -17.746 -8.003 1.00 0.00 C ATOM 53 OG SER A 6 6.390 -16.740 -8.894 1.00 0.00 O ATOM 0 H SER A 6 4.815 -18.151 -10.248 1.00 0.00 H new ATOM 0 HA SER A 6 4.131 -18.781 -7.478 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.131 -17.438 -6.975 1.00 0.00 H new ATOM 0 HB3 SER A 6 6.502 -18.664 -8.171 1.00 0.00 H new ATOM 0 HG SER A 6 7.347 -16.584 -8.754 1.00 0.00 H new ATOM 59 N GLY A 7 2.387 -16.741 -8.338 1.00 0.00 N ATOM 60 CA GLY A 7 1.539 -15.582 -8.132 1.00 0.00 C ATOM 61 C GLY A 7 1.443 -14.707 -9.366 1.00 0.00 C ATOM 62 O GLY A 7 2.436 -14.489 -10.062 1.00 0.00 O ATOM 0 H GLY A 7 1.938 -17.521 -8.818 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.540 -15.913 -7.846 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.929 -14.993 -7.302 1.00 0.00 H new ATOM 66 N THR A 8 0.244 -14.204 -9.640 1.00 0.00 N ATOM 67 CA THR A 8 0.020 -13.350 -10.800 1.00 0.00 C ATOM 68 C THR A 8 1.035 -12.214 -10.850 1.00 0.00 C ATOM 69 O THR A 8 1.630 -11.945 -11.893 1.00 0.00 O ATOM 70 CB THR A 8 -1.400 -12.754 -10.794 1.00 0.00 C ATOM 71 OG1 THR A 8 -1.678 -12.164 -9.520 1.00 0.00 O ATOM 72 CG2 THR A 8 -2.437 -13.824 -11.101 1.00 0.00 C ATOM 0 H THR A 8 -0.588 -14.373 -9.074 1.00 0.00 H new ATOM 0 HA THR A 8 0.138 -13.979 -11.682 1.00 0.00 H new ATOM 0 HB THR A 8 -1.452 -11.988 -11.567 1.00 0.00 H new ATOM 0 HG1 THR A 8 -2.582 -11.786 -9.525 1.00 0.00 H new ATOM 0 HG21 THR A 8 -3.432 -13.380 -11.091 1.00 0.00 H new ATOM 0 HG22 THR A 8 -2.240 -14.250 -12.085 1.00 0.00 H new ATOM 0 HG23 THR A 8 -2.383 -14.610 -10.347 1.00 0.00 H new ATOM 80 N GLY A 9 1.230 -11.549 -9.715 1.00 0.00 N ATOM 81 CA GLY A 9 2.175 -10.450 -9.651 1.00 0.00 C ATOM 82 C GLY A 9 1.814 -9.436 -8.583 1.00 0.00 C ATOM 83 O GLY A 9 1.225 -9.786 -7.561 1.00 0.00 O ATOM 0 H GLY A 9 0.750 -11.752 -8.838 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.172 -10.843 -9.452 1.00 0.00 H new ATOM 0 HA3 GLY A 9 2.216 -9.953 -10.620 1.00 0.00 H new ATOM 87 N GLU A 10 2.169 -8.177 -8.820 1.00 0.00 N ATOM 88 CA GLU A 10 1.881 -7.111 -7.868 1.00 0.00 C ATOM 89 C GLU A 10 0.383 -7.020 -7.590 1.00 0.00 C ATOM 90 O GLU A 10 -0.440 -7.329 -8.452 1.00 0.00 O ATOM 91 CB GLU A 10 2.394 -5.771 -8.399 1.00 0.00 C ATOM 92 CG GLU A 10 1.789 -5.373 -9.735 1.00 0.00 C ATOM 93 CD GLU A 10 2.713 -4.494 -10.555 1.00 0.00 C ATOM 94 OE1 GLU A 10 3.936 -4.745 -10.544 1.00 0.00 O ATOM 95 OE2 GLU A 10 2.212 -3.556 -11.209 1.00 0.00 O ATOM 0 H GLU A 10 2.656 -7.871 -9.662 1.00 0.00 H new ATOM 0 HA GLU A 10 2.393 -7.344 -6.934 1.00 0.00 H new ATOM 0 HB2 GLU A 10 2.179 -4.993 -7.666 1.00 0.00 H new ATOM 0 HB3 GLU A 10 3.478 -5.821 -8.501 1.00 0.00 H new ATOM 0 HG2 GLU A 10 1.550 -6.272 -10.303 1.00 0.00 H new ATOM 0 HG3 GLU A 10 0.851 -4.846 -9.562 1.00 0.00 H new ATOM 102 N LYS A 11 0.037 -6.595 -6.380 1.00 0.00 N ATOM 103 CA LYS A 11 -1.360 -6.462 -5.985 1.00 0.00 C ATOM 104 C LYS A 11 -1.741 -4.995 -5.817 1.00 0.00 C ATOM 105 O LYS A 11 -0.940 -4.167 -5.382 1.00 0.00 O ATOM 106 CB LYS A 11 -1.618 -7.220 -4.681 1.00 0.00 C ATOM 107 CG LYS A 11 -1.282 -8.699 -4.760 1.00 0.00 C ATOM 108 CD LYS A 11 -2.444 -9.506 -5.317 1.00 0.00 C ATOM 109 CE LYS A 11 -2.157 -10.999 -5.272 1.00 0.00 C ATOM 110 NZ LYS A 11 -1.348 -11.443 -6.441 1.00 0.00 N ATOM 0 H LYS A 11 0.706 -6.336 -5.655 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.977 -6.891 -6.775 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.031 -6.765 -3.884 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.667 -7.109 -4.407 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.404 -8.840 -5.391 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.024 -9.068 -3.767 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -3.346 -9.290 -4.744 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.639 -9.203 -6.346 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.626 -11.239 -4.351 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.098 -11.549 -5.251 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.960 -12.390 -6.255 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.951 -11.476 -7.288 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.568 -10.774 -6.597 1.00 0.00 H new ATOM 124 N PRO A 12 -2.992 -4.663 -6.168 1.00 0.00 N ATOM 125 CA PRO A 12 -3.508 -3.295 -6.062 1.00 0.00 C ATOM 126 C PRO A 12 -3.693 -2.856 -4.614 1.00 0.00 C ATOM 127 O PRO A 12 -3.617 -1.667 -4.301 1.00 0.00 O ATOM 128 CB PRO A 12 -4.860 -3.370 -6.776 1.00 0.00 C ATOM 129 CG PRO A 12 -5.272 -4.797 -6.659 1.00 0.00 C ATOM 130 CD PRO A 12 -4.001 -5.599 -6.694 1.00 0.00 C ATOM 0 HA PRO A 12 -2.823 -2.566 -6.494 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -5.590 -2.708 -6.311 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -4.774 -3.067 -7.820 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -5.818 -4.971 -5.732 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -5.935 -5.080 -7.477 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -4.075 -6.497 -6.080 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -3.759 -5.924 -7.706 1.00 0.00 H new ATOM 138 N TYR A 13 -3.936 -3.821 -3.734 1.00 0.00 N ATOM 139 CA TYR A 13 -4.134 -3.533 -2.319 1.00 0.00 C ATOM 140 C TYR A 13 -3.008 -4.129 -1.479 1.00 0.00 C ATOM 141 O TYR A 13 -3.250 -4.739 -0.437 1.00 0.00 O ATOM 142 CB TYR A 13 -5.482 -4.082 -1.849 1.00 0.00 C ATOM 143 CG TYR A 13 -5.842 -5.414 -2.467 1.00 0.00 C ATOM 144 CD1 TYR A 13 -4.927 -6.459 -2.495 1.00 0.00 C ATOM 145 CD2 TYR A 13 -7.097 -5.627 -3.023 1.00 0.00 C ATOM 146 CE1 TYR A 13 -5.251 -7.677 -3.060 1.00 0.00 C ATOM 147 CE2 TYR A 13 -7.431 -6.843 -3.589 1.00 0.00 C ATOM 148 CZ TYR A 13 -6.504 -7.864 -3.604 1.00 0.00 C ATOM 149 OH TYR A 13 -6.832 -9.076 -4.168 1.00 0.00 O ATOM 0 H TYR A 13 -4.001 -4.810 -3.976 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.125 -2.451 -2.190 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.464 -4.187 -0.764 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.262 -3.358 -2.086 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.945 -6.317 -2.068 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -7.824 -4.829 -3.013 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -4.527 -8.478 -3.076 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -8.411 -6.993 -4.017 1.00 0.00 H new ATOM 0 HH TYR A 13 -7.752 -9.042 -4.504 1.00 0.00 H new ATOM 159 N LYS A 14 -1.775 -3.949 -1.940 1.00 0.00 N ATOM 160 CA LYS A 14 -0.610 -4.466 -1.233 1.00 0.00 C ATOM 161 C LYS A 14 0.567 -3.502 -1.344 1.00 0.00 C ATOM 162 O LYS A 14 1.058 -3.230 -2.440 1.00 0.00 O ATOM 163 CB LYS A 14 -0.215 -5.835 -1.791 1.00 0.00 C ATOM 164 CG LYS A 14 0.776 -6.585 -0.917 1.00 0.00 C ATOM 165 CD LYS A 14 0.071 -7.377 0.172 1.00 0.00 C ATOM 166 CE LYS A 14 1.058 -8.189 0.997 1.00 0.00 C ATOM 167 NZ LYS A 14 1.451 -9.450 0.310 1.00 0.00 N ATOM 0 H LYS A 14 -1.557 -3.448 -2.801 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.873 -4.571 -0.180 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.112 -6.442 -1.911 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.216 -5.703 -2.783 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.368 -7.261 -1.534 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.470 -5.878 -0.463 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.475 -6.695 0.824 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.664 -8.044 -0.279 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.947 -7.590 1.192 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.614 -8.426 1.964 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.124 -9.974 0.905 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.606 -10.034 0.146 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.898 -9.224 -0.602 1.00 0.00 H new ATOM 181 N CYS A 15 1.015 -2.989 -0.204 1.00 0.00 N ATOM 182 CA CYS A 15 2.135 -2.055 -0.173 1.00 0.00 C ATOM 183 C CYS A 15 3.392 -2.694 -0.757 1.00 0.00 C ATOM 184 O CYS A 15 4.044 -3.511 -0.107 1.00 0.00 O ATOM 185 CB CYS A 15 2.403 -1.595 1.262 1.00 0.00 C ATOM 186 SG CYS A 15 3.869 -0.528 1.439 1.00 0.00 S ATOM 0 H CYS A 15 0.620 -3.204 0.711 1.00 0.00 H new ATOM 0 HA CYS A 15 1.872 -1.190 -0.782 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.529 -1.057 1.629 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.527 -2.473 1.896 1.00 0.00 H new ATOM 191 N MET A 16 3.725 -2.315 -1.986 1.00 0.00 N ATOM 192 CA MET A 16 4.904 -2.850 -2.657 1.00 0.00 C ATOM 193 C MET A 16 6.181 -2.405 -1.949 1.00 0.00 C ATOM 194 O MET A 16 7.112 -3.191 -1.779 1.00 0.00 O ATOM 195 CB MET A 16 4.934 -2.399 -4.119 1.00 0.00 C ATOM 196 CG MET A 16 5.765 -3.302 -5.016 1.00 0.00 C ATOM 197 SD MET A 16 5.437 -3.032 -6.768 1.00 0.00 S ATOM 198 CE MET A 16 7.051 -2.504 -7.337 1.00 0.00 C ATOM 0 H MET A 16 3.196 -1.640 -2.538 1.00 0.00 H new ATOM 0 HA MET A 16 4.850 -3.938 -2.621 1.00 0.00 H new ATOM 0 HB2 MET A 16 3.914 -2.361 -4.500 1.00 0.00 H new ATOM 0 HB3 MET A 16 5.331 -1.385 -4.170 1.00 0.00 H new ATOM 0 HG2 MET A 16 6.823 -3.130 -4.818 1.00 0.00 H new ATOM 0 HG3 MET A 16 5.559 -4.343 -4.768 1.00 0.00 H new ATOM 0 HE1 MET A 16 7.010 -2.298 -8.407 1.00 0.00 H new ATOM 0 HE2 MET A 16 7.347 -1.600 -6.805 1.00 0.00 H new ATOM 0 HE3 MET A 16 7.780 -3.292 -7.147 1.00 0.00 H new ATOM 208 N GLU A 17 6.215 -1.140 -1.540 1.00 0.00 N ATOM 209 CA GLU A 17 7.379 -0.592 -0.853 1.00 0.00 C ATOM 210 C GLU A 17 8.014 -1.638 0.059 1.00 0.00 C ATOM 211 O GLU A 17 9.211 -1.912 -0.032 1.00 0.00 O ATOM 212 CB GLU A 17 6.983 0.639 -0.036 1.00 0.00 C ATOM 213 CG GLU A 17 7.090 1.943 -0.809 1.00 0.00 C ATOM 214 CD GLU A 17 8.519 2.279 -1.190 1.00 0.00 C ATOM 215 OE1 GLU A 17 9.288 2.698 -0.300 1.00 0.00 O ATOM 216 OE2 GLU A 17 8.868 2.122 -2.379 1.00 0.00 O ATOM 0 H GLU A 17 5.451 -0.477 -1.672 1.00 0.00 H new ATOM 0 HA GLU A 17 8.110 -0.300 -1.607 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.958 0.517 0.315 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.618 0.697 0.848 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.483 1.877 -1.712 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.678 2.753 -0.207 1.00 0.00 H new ATOM 223 N CYS A 18 7.204 -2.218 0.938 1.00 0.00 N ATOM 224 CA CYS A 18 7.686 -3.233 1.868 1.00 0.00 C ATOM 225 C CYS A 18 7.021 -4.579 1.596 1.00 0.00 C ATOM 226 O CYS A 18 7.684 -5.615 1.561 1.00 0.00 O ATOM 227 CB CYS A 18 7.416 -2.801 3.311 1.00 0.00 C ATOM 228 SG CYS A 18 5.648 -2.688 3.735 1.00 0.00 S ATOM 0 H CYS A 18 6.211 -2.003 1.026 1.00 0.00 H new ATOM 0 HA CYS A 18 8.761 -3.342 1.723 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.896 -3.509 3.987 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.882 -1.831 3.482 1.00 0.00 H new ATOM 233 N GLY A 19 5.706 -4.556 1.402 1.00 0.00 N ATOM 234 CA GLY A 19 4.973 -5.779 1.135 1.00 0.00 C ATOM 235 C GLY A 19 3.995 -6.122 2.241 1.00 0.00 C ATOM 236 O GLY A 19 3.998 -7.239 2.760 1.00 0.00 O ATOM 0 H GLY A 19 5.135 -3.711 1.425 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.432 -5.677 0.194 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.678 -6.601 1.009 1.00 0.00 H new ATOM 240 N LYS A 20 3.154 -5.160 2.605 1.00 0.00 N ATOM 241 CA LYS A 20 2.165 -5.364 3.656 1.00 0.00 C ATOM 242 C LYS A 20 0.758 -5.443 3.072 1.00 0.00 C ATOM 243 O LYS A 20 0.456 -4.802 2.067 1.00 0.00 O ATOM 244 CB LYS A 20 2.239 -4.230 4.682 1.00 0.00 C ATOM 245 CG LYS A 20 1.500 -4.530 5.974 1.00 0.00 C ATOM 246 CD LYS A 20 2.397 -5.231 6.981 1.00 0.00 C ATOM 247 CE LYS A 20 2.328 -6.743 6.831 1.00 0.00 C ATOM 248 NZ LYS A 20 2.819 -7.444 8.049 1.00 0.00 N ATOM 0 H LYS A 20 3.138 -4.230 2.187 1.00 0.00 H new ATOM 0 HA LYS A 20 2.388 -6.309 4.151 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.285 -4.026 4.911 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.827 -3.323 4.239 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.126 -3.601 6.404 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.633 -5.155 5.761 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.426 -4.898 6.847 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.100 -4.951 7.992 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.299 -7.041 6.630 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.923 -7.050 5.971 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.756 -8.472 7.907 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.809 -7.179 8.227 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.236 -7.171 8.866 1.00 0.00 H new ATOM 262 N ALA A 21 -0.099 -6.234 3.711 1.00 0.00 N ATOM 263 CA ALA A 21 -1.475 -6.394 3.256 1.00 0.00 C ATOM 264 C ALA A 21 -2.458 -5.812 4.266 1.00 0.00 C ATOM 265 O ALA A 21 -2.202 -5.817 5.470 1.00 0.00 O ATOM 266 CB ALA A 21 -1.780 -7.863 3.006 1.00 0.00 C ATOM 0 H ALA A 21 0.135 -6.773 4.544 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.589 -5.846 2.321 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.811 -7.968 2.667 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.105 -8.250 2.242 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.643 -8.425 3.930 1.00 0.00 H new ATOM 272 N PHE A 22 -3.582 -5.309 3.768 1.00 0.00 N ATOM 273 CA PHE A 22 -4.603 -4.721 4.627 1.00 0.00 C ATOM 274 C PHE A 22 -6.002 -5.066 4.124 1.00 0.00 C ATOM 275 O PHE A 22 -6.201 -5.321 2.937 1.00 0.00 O ATOM 276 CB PHE A 22 -4.433 -3.201 4.691 1.00 0.00 C ATOM 277 CG PHE A 22 -3.164 -2.769 5.370 1.00 0.00 C ATOM 278 CD1 PHE A 22 -3.118 -2.613 6.746 1.00 0.00 C ATOM 279 CD2 PHE A 22 -2.019 -2.519 4.632 1.00 0.00 C ATOM 280 CE1 PHE A 22 -1.952 -2.214 7.372 1.00 0.00 C ATOM 281 CE2 PHE A 22 -0.850 -2.121 5.253 1.00 0.00 C ATOM 282 CZ PHE A 22 -0.817 -1.969 6.625 1.00 0.00 C ATOM 0 H PHE A 22 -3.809 -5.297 2.774 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.483 -5.136 5.628 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.449 -2.798 3.678 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.283 -2.770 5.219 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.002 -2.805 7.335 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.040 -2.636 3.559 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.929 -2.094 8.445 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.036 -1.929 4.666 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.095 -1.659 7.113 1.00 0.00 H new ATOM 292 N GLY A 23 -6.969 -5.071 5.037 1.00 0.00 N ATOM 293 CA GLY A 23 -8.336 -5.386 4.668 1.00 0.00 C ATOM 294 C GLY A 23 -9.050 -4.212 4.028 1.00 0.00 C ATOM 295 O GLY A 23 -9.604 -4.334 2.936 1.00 0.00 O ATOM 0 H GLY A 23 -6.829 -4.862 6.026 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -8.337 -6.229 3.977 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -8.885 -5.701 5.555 1.00 0.00 H new ATOM 299 N ASP A 24 -9.038 -3.072 4.710 1.00 0.00 N ATOM 300 CA ASP A 24 -9.690 -1.870 4.203 1.00 0.00 C ATOM 301 C ASP A 24 -8.744 -1.076 3.307 1.00 0.00 C ATOM 302 O ASP A 24 -7.526 -1.228 3.386 1.00 0.00 O ATOM 303 CB ASP A 24 -10.169 -0.996 5.362 1.00 0.00 C ATOM 304 CG ASP A 24 -11.211 -1.688 6.217 1.00 0.00 C ATOM 305 OD1 ASP A 24 -11.995 -2.490 5.666 1.00 0.00 O ATOM 306 OD2 ASP A 24 -11.244 -1.429 7.439 1.00 0.00 O ATOM 0 H ASP A 24 -8.584 -2.955 5.616 1.00 0.00 H new ATOM 0 HA ASP A 24 -10.552 -2.176 3.610 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -9.316 -0.723 5.984 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -10.585 -0.069 4.967 1.00 0.00 H new ATOM 311 N ASN A 25 -9.314 -0.231 2.455 1.00 0.00 N ATOM 312 CA ASN A 25 -8.521 0.586 1.543 1.00 0.00 C ATOM 313 C ASN A 25 -7.847 1.734 2.288 1.00 0.00 C ATOM 314 O ASN A 25 -6.664 2.009 2.086 1.00 0.00 O ATOM 315 CB ASN A 25 -9.404 1.139 0.422 1.00 0.00 C ATOM 316 CG ASN A 25 -9.735 0.091 -0.623 1.00 0.00 C ATOM 317 OD1 ASN A 25 -9.048 -0.924 -0.740 1.00 0.00 O ATOM 318 ND2 ASN A 25 -10.792 0.333 -1.390 1.00 0.00 N ATOM 0 H ASN A 25 -10.322 -0.094 2.377 1.00 0.00 H new ATOM 0 HA ASN A 25 -7.747 -0.046 1.108 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -10.329 1.527 0.849 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -8.897 1.977 -0.056 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -11.063 -0.336 -2.111 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -11.333 1.188 -1.258 1.00 0.00 H new ATOM 325 N SER A 26 -8.609 2.402 3.149 1.00 0.00 N ATOM 326 CA SER A 26 -8.086 3.523 3.921 1.00 0.00 C ATOM 327 C SER A 26 -6.748 3.165 4.561 1.00 0.00 C ATOM 328 O SER A 26 -5.786 3.929 4.481 1.00 0.00 O ATOM 329 CB SER A 26 -9.087 3.935 5.002 1.00 0.00 C ATOM 330 OG SER A 26 -8.826 5.249 5.465 1.00 0.00 O ATOM 0 H SER A 26 -9.590 2.186 3.329 1.00 0.00 H new ATOM 0 HA SER A 26 -7.931 4.360 3.241 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.100 3.881 4.603 1.00 0.00 H new ATOM 0 HB3 SER A 26 -9.035 3.235 5.836 1.00 0.00 H new ATOM 0 HG SER A 26 -9.480 5.489 6.154 1.00 0.00 H new ATOM 336 N SER A 27 -6.696 1.998 5.195 1.00 0.00 N ATOM 337 CA SER A 27 -5.478 1.540 5.852 1.00 0.00 C ATOM 338 C SER A 27 -4.333 1.419 4.851 1.00 0.00 C ATOM 339 O SER A 27 -3.164 1.584 5.205 1.00 0.00 O ATOM 340 CB SER A 27 -5.718 0.192 6.535 1.00 0.00 C ATOM 341 OG SER A 27 -4.636 -0.150 7.384 1.00 0.00 O ATOM 0 H SER A 27 -7.483 1.353 5.267 1.00 0.00 H new ATOM 0 HA SER A 27 -5.202 2.277 6.606 1.00 0.00 H new ATOM 0 HB2 SER A 27 -6.640 0.234 7.115 1.00 0.00 H new ATOM 0 HB3 SER A 27 -5.851 -0.583 5.780 1.00 0.00 H new ATOM 0 HG SER A 27 -4.334 -1.059 7.178 1.00 0.00 H new ATOM 347 N CYS A 28 -4.676 1.130 3.601 1.00 0.00 N ATOM 348 CA CYS A 28 -3.678 0.986 2.547 1.00 0.00 C ATOM 349 C CYS A 28 -3.183 2.350 2.077 1.00 0.00 C ATOM 350 O CYS A 28 -2.005 2.678 2.221 1.00 0.00 O ATOM 351 CB CYS A 28 -4.261 0.207 1.367 1.00 0.00 C ATOM 352 SG CYS A 28 -3.129 0.031 -0.032 1.00 0.00 S ATOM 0 H CYS A 28 -5.638 0.991 3.292 1.00 0.00 H new ATOM 0 HA CYS A 28 -2.832 0.433 2.955 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -4.555 -0.785 1.710 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -5.167 0.708 1.027 1.00 0.00 H new ATOM 0 HG CYS A 28 -3.711 -0.643 -0.979 1.00 0.00 H new ATOM 358 N THR A 29 -4.090 3.142 1.514 1.00 0.00 N ATOM 359 CA THR A 29 -3.746 4.469 1.020 1.00 0.00 C ATOM 360 C THR A 29 -2.918 5.238 2.043 1.00 0.00 C ATOM 361 O THR A 29 -1.977 5.947 1.686 1.00 0.00 O ATOM 362 CB THR A 29 -5.006 5.286 0.678 1.00 0.00 C ATOM 363 OG1 THR A 29 -4.697 6.272 -0.312 1.00 0.00 O ATOM 364 CG2 THR A 29 -5.565 5.964 1.920 1.00 0.00 C ATOM 0 H THR A 29 -5.070 2.887 1.389 1.00 0.00 H new ATOM 0 HA THR A 29 -3.158 4.326 0.113 1.00 0.00 H new ATOM 0 HB THR A 29 -5.760 4.603 0.286 1.00 0.00 H new ATOM 0 HG1 THR A 29 -5.504 6.786 -0.525 1.00 0.00 H new ATOM 0 HG21 THR A 29 -6.454 6.535 1.654 1.00 0.00 H new ATOM 0 HG22 THR A 29 -5.827 5.208 2.660 1.00 0.00 H new ATOM 0 HG23 THR A 29 -4.814 6.635 2.337 1.00 0.00 H new ATOM 372 N GLN A 30 -3.273 5.092 3.315 1.00 0.00 N ATOM 373 CA GLN A 30 -2.561 5.774 4.390 1.00 0.00 C ATOM 374 C GLN A 30 -1.199 5.132 4.635 1.00 0.00 C ATOM 375 O GLN A 30 -0.191 5.824 4.773 1.00 0.00 O ATOM 376 CB GLN A 30 -3.389 5.749 5.676 1.00 0.00 C ATOM 377 CG GLN A 30 -4.527 6.757 5.686 1.00 0.00 C ATOM 378 CD GLN A 30 -4.036 8.191 5.665 1.00 0.00 C ATOM 379 OE1 GLN A 30 -3.303 8.622 6.556 1.00 0.00 O ATOM 380 NE2 GLN A 30 -4.439 8.939 4.645 1.00 0.00 N ATOM 0 H GLN A 30 -4.049 4.508 3.627 1.00 0.00 H new ATOM 0 HA GLN A 30 -2.405 6.809 4.088 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -3.799 4.749 5.815 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -2.733 5.945 6.524 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -5.168 6.584 4.822 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -5.139 6.599 6.574 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -5.046 8.540 3.929 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -4.141 9.912 4.577 1.00 0.00 H new ATOM 389 N HIS A 31 -1.178 3.804 4.687 1.00 0.00 N ATOM 390 CA HIS A 31 0.060 3.067 4.915 1.00 0.00 C ATOM 391 C HIS A 31 1.110 3.434 3.871 1.00 0.00 C ATOM 392 O HIS A 31 2.309 3.398 4.145 1.00 0.00 O ATOM 393 CB HIS A 31 -0.204 1.561 4.883 1.00 0.00 C ATOM 394 CG HIS A 31 1.038 0.733 5.002 1.00 0.00 C ATOM 395 ND1 HIS A 31 1.404 0.088 6.165 1.00 0.00 N ATOM 396 CD2 HIS A 31 1.999 0.444 4.095 1.00 0.00 C ATOM 397 CE1 HIS A 31 2.538 -0.560 5.968 1.00 0.00 C ATOM 398 NE2 HIS A 31 2.920 -0.361 4.720 1.00 0.00 N ATOM 0 H HIS A 31 -2.004 3.216 4.574 1.00 0.00 H new ATOM 0 HA HIS A 31 0.440 3.340 5.899 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.883 1.302 5.696 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.711 1.309 3.952 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.881 0.108 7.040 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.035 0.783 3.070 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.063 -1.152 6.703 1.00 0.00 H new ATOM 406 N GLN A 32 0.651 3.785 2.675 1.00 0.00 N ATOM 407 CA GLN A 32 1.552 4.156 1.590 1.00 0.00 C ATOM 408 C GLN A 32 2.154 5.537 1.831 1.00 0.00 C ATOM 409 O GLN A 32 3.195 5.877 1.268 1.00 0.00 O ATOM 410 CB GLN A 32 0.809 4.137 0.253 1.00 0.00 C ATOM 411 CG GLN A 32 1.718 3.917 -0.945 1.00 0.00 C ATOM 412 CD GLN A 32 1.012 3.226 -2.095 1.00 0.00 C ATOM 413 OE1 GLN A 32 -0.218 3.165 -2.136 1.00 0.00 O ATOM 414 NE2 GLN A 32 1.786 2.702 -3.038 1.00 0.00 N ATOM 0 H GLN A 32 -0.339 3.820 2.432 1.00 0.00 H new ATOM 0 HA GLN A 32 2.362 3.427 1.558 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.056 3.349 0.277 1.00 0.00 H new ATOM 0 HB3 GLN A 32 0.279 5.081 0.128 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.103 4.878 -1.285 1.00 0.00 H new ATOM 0 HG3 GLN A 32 2.577 3.320 -0.640 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.801 2.776 -2.964 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.366 2.226 -3.836 1.00 0.00 H new ATOM 423 N ARG A 33 1.492 6.327 2.670 1.00 0.00 N ATOM 424 CA ARG A 33 1.962 7.671 2.983 1.00 0.00 C ATOM 425 C ARG A 33 3.173 7.622 3.910 1.00 0.00 C ATOM 426 O ARG A 33 4.142 8.358 3.723 1.00 0.00 O ATOM 427 CB ARG A 33 0.842 8.487 3.633 1.00 0.00 C ATOM 428 CG ARG A 33 1.264 9.893 4.029 1.00 0.00 C ATOM 429 CD ARG A 33 1.043 10.881 2.895 1.00 0.00 C ATOM 430 NE ARG A 33 -0.350 10.907 2.455 1.00 0.00 N ATOM 431 CZ ARG A 33 -0.795 11.680 1.471 1.00 0.00 C ATOM 432 NH1 ARG A 33 0.038 12.486 0.827 1.00 0.00 N ATOM 433 NH2 ARG A 33 -2.076 11.648 1.128 1.00 0.00 N ATOM 0 H ARG A 33 0.630 6.060 3.145 1.00 0.00 H new ATOM 0 HA ARG A 33 2.259 8.151 2.051 1.00 0.00 H new ATOM 0 HB2 ARG A 33 0.002 8.550 2.942 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.487 7.960 4.519 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.699 10.211 4.905 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.317 9.892 4.312 1.00 0.00 H new ATOM 0 HD2 ARG A 33 1.339 11.878 3.220 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.684 10.617 2.054 1.00 0.00 H new ATOM 0 HE ARG A 33 -1.017 10.298 2.929 1.00 0.00 H new ATOM 0 HH11 ARG A 33 1.024 12.514 1.087 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -0.307 13.078 0.072 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -2.720 11.029 1.620 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -2.417 12.242 0.372 1.00 0.00 H new ATOM 447 N LEU A 34 3.110 6.750 4.911 1.00 0.00 N ATOM 448 CA LEU A 34 4.201 6.604 5.868 1.00 0.00 C ATOM 449 C LEU A 34 5.497 6.219 5.162 1.00 0.00 C ATOM 450 O LEU A 34 6.589 6.415 5.696 1.00 0.00 O ATOM 451 CB LEU A 34 3.847 5.550 6.918 1.00 0.00 C ATOM 452 CG LEU A 34 4.227 4.109 6.578 1.00 0.00 C ATOM 453 CD1 LEU A 34 5.629 3.795 7.077 1.00 0.00 C ATOM 454 CD2 LEU A 34 3.218 3.136 7.171 1.00 0.00 C ATOM 0 H LEU A 34 2.315 6.134 5.081 1.00 0.00 H new ATOM 0 HA LEU A 34 4.349 7.565 6.362 1.00 0.00 H new ATOM 0 HB2 LEU A 34 4.334 5.822 7.855 1.00 0.00 H new ATOM 0 HB3 LEU A 34 2.772 5.589 7.095 1.00 0.00 H new ATOM 0 HG LEU A 34 4.215 3.997 5.494 1.00 0.00 H new ATOM 0 HD11 LEU A 34 5.882 2.765 6.826 1.00 0.00 H new ATOM 0 HD12 LEU A 34 6.343 4.470 6.605 1.00 0.00 H new ATOM 0 HD13 LEU A 34 5.668 3.925 8.159 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.505 2.115 6.918 1.00 0.00 H new ATOM 0 HD22 LEU A 34 3.197 3.249 8.255 1.00 0.00 H new ATOM 0 HD23 LEU A 34 2.228 3.346 6.765 1.00 0.00 H new ATOM 466 N HIS A 35 5.369 5.672 3.957 1.00 0.00 N ATOM 467 CA HIS A 35 6.530 5.262 3.176 1.00 0.00 C ATOM 468 C HIS A 35 7.073 6.428 2.356 1.00 0.00 C ATOM 469 O HIS A 35 8.012 6.269 1.575 1.00 0.00 O ATOM 470 CB HIS A 35 6.165 4.100 2.252 1.00 0.00 C ATOM 471 CG HIS A 35 6.369 2.753 2.874 1.00 0.00 C ATOM 472 ND1 HIS A 35 7.548 2.045 2.768 1.00 0.00 N ATOM 473 CD2 HIS A 35 5.536 1.984 3.614 1.00 0.00 C ATOM 474 CE1 HIS A 35 7.431 0.899 3.414 1.00 0.00 C ATOM 475 NE2 HIS A 35 6.220 0.838 3.937 1.00 0.00 N ATOM 0 H HIS A 35 4.473 5.503 3.501 1.00 0.00 H new ATOM 0 HA HIS A 35 7.306 4.936 3.869 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.122 4.199 1.953 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.765 4.166 1.344 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.381 2.358 2.269 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.522 2.227 3.897 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.195 0.141 3.500 1.00 0.00 H new ATOM 483 N THR A 36 6.475 7.602 2.538 1.00 0.00 N ATOM 484 CA THR A 36 6.897 8.794 1.814 1.00 0.00 C ATOM 485 C THR A 36 8.117 9.432 2.468 1.00 0.00 C ATOM 486 O THR A 36 9.069 9.815 1.789 1.00 0.00 O ATOM 487 CB THR A 36 5.765 9.836 1.740 1.00 0.00 C ATOM 488 OG1 THR A 36 4.675 9.322 0.967 1.00 0.00 O ATOM 489 CG2 THR A 36 6.263 11.134 1.123 1.00 0.00 C ATOM 0 H THR A 36 5.697 7.752 3.181 1.00 0.00 H new ATOM 0 HA THR A 36 7.155 8.475 0.804 1.00 0.00 H new ATOM 0 HB THR A 36 5.425 10.042 2.755 1.00 0.00 H new ATOM 0 HG1 THR A 36 3.959 9.990 0.926 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.446 11.854 1.081 1.00 0.00 H new ATOM 0 HG22 THR A 36 7.073 11.539 1.730 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.628 10.941 0.114 1.00 0.00 H new ATOM 497 N GLY A 37 8.083 9.542 3.793 1.00 0.00 N ATOM 498 CA GLY A 37 9.193 10.134 4.517 1.00 0.00 C ATOM 499 C GLY A 37 8.907 11.556 4.955 1.00 0.00 C ATOM 500 O GLY A 37 7.762 12.006 4.916 1.00 0.00 O ATOM 0 H GLY A 37 7.307 9.232 4.378 1.00 0.00 H new ATOM 0 HA2 GLY A 37 9.417 9.525 5.393 1.00 0.00 H new ATOM 0 HA3 GLY A 37 10.081 10.123 3.886 1.00 0.00 H new ATOM 504 N GLN A 38 9.950 12.266 5.374 1.00 0.00 N ATOM 505 CA GLN A 38 9.804 13.645 5.824 1.00 0.00 C ATOM 506 C GLN A 38 9.079 14.485 4.777 1.00 0.00 C ATOM 507 O GLN A 38 9.307 14.331 3.577 1.00 0.00 O ATOM 508 CB GLN A 38 11.175 14.254 6.124 1.00 0.00 C ATOM 509 CG GLN A 38 11.126 15.403 7.118 1.00 0.00 C ATOM 510 CD GLN A 38 12.413 16.204 7.147 1.00 0.00 C ATOM 511 OE1 GLN A 38 13.500 15.649 7.310 1.00 0.00 O ATOM 512 NE2 GLN A 38 12.296 17.518 6.989 1.00 0.00 N ATOM 0 H GLN A 38 10.905 11.909 5.411 1.00 0.00 H new ATOM 0 HA GLN A 38 9.209 13.642 6.737 1.00 0.00 H new ATOM 0 HB2 GLN A 38 11.832 13.476 6.513 1.00 0.00 H new ATOM 0 HB3 GLN A 38 11.617 14.609 5.193 1.00 0.00 H new ATOM 0 HG2 GLN A 38 10.297 16.063 6.864 1.00 0.00 H new ATOM 0 HG3 GLN A 38 10.925 15.009 8.114 1.00 0.00 H new ATOM 0 HE21 GLN A 38 11.375 17.936 6.857 1.00 0.00 H new ATOM 0 HE22 GLN A 38 13.127 18.109 7.000 1.00 0.00 H new ATOM 521 N ARG A 39 8.205 15.373 5.240 1.00 0.00 N ATOM 522 CA ARG A 39 7.446 16.236 4.343 1.00 0.00 C ATOM 523 C ARG A 39 7.670 17.706 4.684 1.00 0.00 C ATOM 524 O ARG A 39 6.858 18.344 5.355 1.00 0.00 O ATOM 525 CB ARG A 39 5.955 15.905 4.423 1.00 0.00 C ATOM 526 CG ARG A 39 5.078 16.841 3.607 1.00 0.00 C ATOM 527 CD ARG A 39 3.616 16.725 4.008 1.00 0.00 C ATOM 528 NE ARG A 39 2.980 15.547 3.425 1.00 0.00 N ATOM 529 CZ ARG A 39 1.678 15.297 3.510 1.00 0.00 C ATOM 530 NH1 ARG A 39 0.878 16.139 4.151 1.00 0.00 N ATOM 531 NH2 ARG A 39 1.174 14.203 2.953 1.00 0.00 N ATOM 0 H ARG A 39 8.005 15.513 6.230 1.00 0.00 H new ATOM 0 HA ARG A 39 7.797 16.059 3.326 1.00 0.00 H new ATOM 0 HB2 ARG A 39 5.800 14.883 4.078 1.00 0.00 H new ATOM 0 HB3 ARG A 39 5.639 15.941 5.466 1.00 0.00 H new ATOM 0 HG2 ARG A 39 5.414 17.869 3.745 1.00 0.00 H new ATOM 0 HG3 ARG A 39 5.185 16.610 2.547 1.00 0.00 H new ATOM 0 HD2 ARG A 39 3.541 16.677 5.094 1.00 0.00 H new ATOM 0 HD3 ARG A 39 3.081 17.620 3.691 1.00 0.00 H new ATOM 0 HE ARG A 39 3.567 14.880 2.925 1.00 0.00 H new ATOM 0 HH11 ARG A 39 1.262 16.981 4.580 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -0.121 15.945 4.215 1.00 0.00 H new ATOM 0 HH21 ARG A 39 1.786 13.554 2.459 1.00 0.00 H new ATOM 0 HH22 ARG A 39 0.174 14.012 3.019 1.00 0.00 H new ATOM 545 N PRO A 40 8.799 18.258 4.214 1.00 0.00 N ATOM 546 CA PRO A 40 9.156 19.659 4.457 1.00 0.00 C ATOM 547 C PRO A 40 8.252 20.627 3.702 1.00 0.00 C ATOM 548 O PRO A 40 8.434 20.857 2.506 1.00 0.00 O ATOM 549 CB PRO A 40 10.593 19.753 3.937 1.00 0.00 C ATOM 550 CG PRO A 40 10.701 18.668 2.922 1.00 0.00 C ATOM 551 CD PRO A 40 9.812 17.557 3.408 1.00 0.00 C ATOM 0 HA PRO A 40 9.049 19.931 5.507 1.00 0.00 H new ATOM 0 HB2 PRO A 40 10.791 20.730 3.495 1.00 0.00 H new ATOM 0 HB3 PRO A 40 11.315 19.615 4.742 1.00 0.00 H new ATOM 0 HG2 PRO A 40 10.385 19.019 1.940 1.00 0.00 H new ATOM 0 HG3 PRO A 40 11.732 18.328 2.822 1.00 0.00 H new ATOM 0 HD2 PRO A 40 9.360 17.013 2.579 1.00 0.00 H new ATOM 0 HD3 PRO A 40 10.366 16.830 4.002 1.00 0.00 H new ATOM 559 N SER A 41 7.278 21.193 4.407 1.00 0.00 N ATOM 560 CA SER A 41 6.343 22.134 3.802 1.00 0.00 C ATOM 561 C SER A 41 7.077 23.132 2.912 1.00 0.00 C ATOM 562 O SER A 41 7.754 24.036 3.400 1.00 0.00 O ATOM 563 CB SER A 41 5.563 22.879 4.887 1.00 0.00 C ATOM 564 OG SER A 41 4.525 22.071 5.415 1.00 0.00 O ATOM 0 H SER A 41 7.116 21.016 5.398 1.00 0.00 H new ATOM 0 HA SER A 41 5.644 21.569 3.185 1.00 0.00 H new ATOM 0 HB2 SER A 41 6.241 23.175 5.688 1.00 0.00 H new ATOM 0 HB3 SER A 41 5.140 23.794 4.472 1.00 0.00 H new ATOM 0 HG SER A 41 4.043 22.569 6.108 1.00 0.00 H new ATOM 570 N GLY A 42 6.938 22.960 1.601 1.00 0.00 N ATOM 571 CA GLY A 42 7.593 23.852 0.662 1.00 0.00 C ATOM 572 C GLY A 42 8.595 23.132 -0.219 1.00 0.00 C ATOM 573 O GLY A 42 9.795 23.116 0.054 1.00 0.00 O ATOM 0 H GLY A 42 6.384 22.219 1.172 1.00 0.00 H new ATOM 0 HA2 GLY A 42 6.841 24.331 0.035 1.00 0.00 H new ATOM 0 HA3 GLY A 42 8.101 24.644 1.212 1.00 0.00 H new ATOM 577 N PRO A 43 8.100 22.518 -1.304 1.00 0.00 N ATOM 578 CA PRO A 43 8.944 21.781 -2.250 1.00 0.00 C ATOM 579 C PRO A 43 9.846 22.703 -3.062 1.00 0.00 C ATOM 580 O PRO A 43 9.402 23.332 -4.023 1.00 0.00 O ATOM 581 CB PRO A 43 7.930 21.085 -3.161 1.00 0.00 C ATOM 582 CG PRO A 43 6.707 21.933 -3.085 1.00 0.00 C ATOM 583 CD PRO A 43 6.680 22.496 -1.691 1.00 0.00 C ATOM 0 HA PRO A 43 9.623 21.095 -1.743 1.00 0.00 H new ATOM 0 HB2 PRO A 43 8.300 21.015 -4.184 1.00 0.00 H new ATOM 0 HB3 PRO A 43 7.728 20.068 -2.824 1.00 0.00 H new ATOM 0 HG2 PRO A 43 6.738 22.730 -3.827 1.00 0.00 H new ATOM 0 HG3 PRO A 43 5.811 21.345 -3.286 1.00 0.00 H new ATOM 0 HD2 PRO A 43 6.242 23.494 -1.669 1.00 0.00 H new ATOM 0 HD3 PRO A 43 6.090 21.874 -1.018 1.00 0.00 H new ATOM 591 N SER A 44 11.114 22.777 -2.672 1.00 0.00 N ATOM 592 CA SER A 44 12.078 23.625 -3.363 1.00 0.00 C ATOM 593 C SER A 44 13.051 22.784 -4.184 1.00 0.00 C ATOM 594 O SER A 44 14.261 23.010 -4.156 1.00 0.00 O ATOM 595 CB SER A 44 12.850 24.481 -2.357 1.00 0.00 C ATOM 596 OG SER A 44 13.357 25.654 -2.969 1.00 0.00 O ATOM 0 H SER A 44 11.498 22.260 -1.881 1.00 0.00 H new ATOM 0 HA SER A 44 11.529 24.279 -4.040 1.00 0.00 H new ATOM 0 HB2 SER A 44 12.196 24.753 -1.529 1.00 0.00 H new ATOM 0 HB3 SER A 44 13.672 23.902 -1.937 1.00 0.00 H new ATOM 0 HG SER A 44 13.845 26.185 -2.305 1.00 0.00 H new ATOM 602 N SER A 45 12.514 21.812 -4.914 1.00 0.00 N ATOM 603 CA SER A 45 13.334 20.933 -5.740 1.00 0.00 C ATOM 604 C SER A 45 12.569 20.487 -6.983 1.00 0.00 C ATOM 605 O SER A 45 11.615 19.716 -6.895 1.00 0.00 O ATOM 606 CB SER A 45 13.780 19.711 -4.935 1.00 0.00 C ATOM 607 OG SER A 45 14.733 20.069 -3.950 1.00 0.00 O ATOM 0 H SER A 45 11.514 21.613 -4.950 1.00 0.00 H new ATOM 0 HA SER A 45 14.215 21.491 -6.057 1.00 0.00 H new ATOM 0 HB2 SER A 45 12.915 19.250 -4.458 1.00 0.00 H new ATOM 0 HB3 SER A 45 14.208 18.966 -5.606 1.00 0.00 H new ATOM 0 HG SER A 45 15.001 19.271 -3.448 1.00 0.00 H new ATOM 613 N GLY A 46 12.997 20.979 -8.141 1.00 0.00 N ATOM 614 CA GLY A 46 12.343 20.621 -9.386 1.00 0.00 C ATOM 615 C GLY A 46 11.542 21.768 -9.971 1.00 0.00 C ATOM 616 O GLY A 46 12.138 22.732 -10.449 1.00 0.00 O ATOM 0 H GLY A 46 13.785 21.619 -8.239 1.00 0.00 H new ATOM 0 HA2 GLY A 46 13.094 20.301 -10.108 1.00 0.00 H new ATOM 0 HA3 GLY A 46 11.683 19.771 -9.215 1.00 0.00 H new TER 620 GLY A 46 HETATM 621 ZN ZN A 181 4.718 -0.599 3.671 1.00 0.00 ZN