USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 275 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 30 HIS HE2 : A 30 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD NoAdj-H: A 34 HIS HE2 : A 34 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -107:sc= 0.0149 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 173:sc= 1.29 (180deg=1.25) USER MOD Single : A 14 THR OG1 : rot 91:sc= 0.397 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.0187 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ -155:sc= 1.26 (180deg=0.985) USER MOD Single : A 28 GLN : amide:sc= 0 K(o=0,f=-0.55) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.619 -16.427 -5.946 1.00 0.00 N ATOM 2 CA GLY A 1 5.403 -17.849 -6.294 1.00 0.00 C ATOM 3 C GLY A 1 4.022 -18.071 -6.891 1.00 0.00 C ATOM 4 O GLY A 1 3.054 -17.430 -6.478 1.00 0.00 O ATOM 0 H1 GLY A 1 6.278 -15.999 -6.627 1.00 0.00 H new ATOM 0 H2 GLY A 1 4.711 -15.920 -5.977 1.00 0.00 H new ATOM 0 H3 GLY A 1 6.020 -16.361 -4.989 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.164 -18.171 -7.005 1.00 0.00 H new ATOM 0 HA3 GLY A 1 5.519 -18.465 -5.402 1.00 0.00 H new ATOM 10 N SER A 2 3.905 -18.994 -7.852 1.00 0.00 N ATOM 11 CA SER A 2 2.691 -19.216 -8.669 1.00 0.00 C ATOM 12 C SER A 2 1.446 -19.658 -7.880 1.00 0.00 C ATOM 13 O SER A 2 0.322 -19.474 -8.352 1.00 0.00 O ATOM 14 CB SER A 2 2.986 -20.262 -9.753 1.00 0.00 C ATOM 15 OG SER A 2 4.131 -19.890 -10.511 1.00 0.00 O ATOM 0 H SER A 2 4.667 -19.627 -8.095 1.00 0.00 H new ATOM 0 HA SER A 2 2.449 -18.242 -9.095 1.00 0.00 H new ATOM 0 HB2 SER A 2 3.150 -21.236 -9.291 1.00 0.00 H new ATOM 0 HB3 SER A 2 2.124 -20.363 -10.412 1.00 0.00 H new ATOM 0 HG SER A 2 4.305 -20.569 -11.196 1.00 0.00 H new ATOM 21 N SER A 3 1.623 -20.208 -6.674 1.00 0.00 N ATOM 22 CA SER A 3 0.534 -20.614 -5.763 1.00 0.00 C ATOM 23 C SER A 3 -0.129 -19.441 -5.014 1.00 0.00 C ATOM 24 O SER A 3 -1.154 -19.638 -4.356 1.00 0.00 O ATOM 25 CB SER A 3 1.064 -21.630 -4.741 1.00 0.00 C ATOM 26 OG SER A 3 1.717 -22.718 -5.383 1.00 0.00 O ATOM 0 H SER A 3 2.550 -20.390 -6.289 1.00 0.00 H new ATOM 0 HA SER A 3 -0.237 -21.056 -6.394 1.00 0.00 H new ATOM 0 HB2 SER A 3 1.759 -21.136 -4.061 1.00 0.00 H new ATOM 0 HB3 SER A 3 0.238 -22.005 -4.136 1.00 0.00 H new ATOM 0 HG SER A 3 2.045 -23.347 -4.707 1.00 0.00 H new ATOM 32 N GLY A 4 0.439 -18.230 -5.085 1.00 0.00 N ATOM 33 CA GLY A 4 -0.073 -17.028 -4.413 1.00 0.00 C ATOM 34 C GLY A 4 -1.369 -16.463 -5.018 1.00 0.00 C ATOM 35 O GLY A 4 -1.715 -16.732 -6.173 1.00 0.00 O ATOM 0 H GLY A 4 1.287 -18.055 -5.624 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.249 -17.261 -3.363 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.695 -16.255 -4.444 1.00 0.00 H new ATOM 39 N SER A 5 -2.085 -15.657 -4.229 1.00 0.00 N ATOM 40 CA SER A 5 -3.341 -14.993 -4.620 1.00 0.00 C ATOM 41 C SER A 5 -3.140 -13.885 -5.668 1.00 0.00 C ATOM 42 O SER A 5 -2.052 -13.312 -5.790 1.00 0.00 O ATOM 43 CB SER A 5 -4.038 -14.408 -3.384 1.00 0.00 C ATOM 44 OG SER A 5 -4.279 -15.421 -2.415 1.00 0.00 O ATOM 0 H SER A 5 -1.803 -15.440 -3.273 1.00 0.00 H new ATOM 0 HA SER A 5 -3.965 -15.760 -5.079 1.00 0.00 H new ATOM 0 HB2 SER A 5 -3.420 -13.622 -2.950 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.981 -13.946 -3.677 1.00 0.00 H new ATOM 0 HG SER A 5 -4.722 -15.028 -1.634 1.00 0.00 H new ATOM 50 N SER A 6 -4.205 -13.553 -6.406 1.00 0.00 N ATOM 51 CA SER A 6 -4.234 -12.487 -7.424 1.00 0.00 C ATOM 52 C SER A 6 -5.556 -11.701 -7.393 1.00 0.00 C ATOM 53 O SER A 6 -6.579 -12.200 -6.914 1.00 0.00 O ATOM 54 CB SER A 6 -3.987 -13.095 -8.811 1.00 0.00 C ATOM 55 OG SER A 6 -3.754 -12.074 -9.769 1.00 0.00 O ATOM 0 H SER A 6 -5.101 -14.032 -6.311 1.00 0.00 H new ATOM 0 HA SER A 6 -3.440 -11.775 -7.198 1.00 0.00 H new ATOM 0 HB2 SER A 6 -3.130 -13.767 -8.772 1.00 0.00 H new ATOM 0 HB3 SER A 6 -4.848 -13.693 -9.111 1.00 0.00 H new ATOM 0 HG SER A 6 -3.597 -12.479 -10.647 1.00 0.00 H new ATOM 61 N GLY A 7 -5.535 -10.461 -7.890 1.00 0.00 N ATOM 62 CA GLY A 7 -6.663 -9.524 -7.878 1.00 0.00 C ATOM 63 C GLY A 7 -6.253 -8.094 -8.251 1.00 0.00 C ATOM 64 O GLY A 7 -5.160 -7.864 -8.773 1.00 0.00 O ATOM 0 H GLY A 7 -4.702 -10.067 -8.328 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.425 -9.872 -8.575 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.116 -9.520 -6.886 1.00 0.00 H new ATOM 68 N ILE A 8 -7.115 -7.118 -7.950 1.00 0.00 N ATOM 69 CA ILE A 8 -6.910 -5.683 -8.246 1.00 0.00 C ATOM 70 C ILE A 8 -6.074 -4.964 -7.180 1.00 0.00 C ATOM 71 O ILE A 8 -6.481 -3.984 -6.552 1.00 0.00 O ATOM 72 CB ILE A 8 -8.230 -4.980 -8.618 1.00 0.00 C ATOM 73 CG1 ILE A 8 -9.343 -5.156 -7.559 1.00 0.00 C ATOM 74 CG2 ILE A 8 -8.640 -5.529 -9.992 1.00 0.00 C ATOM 75 CD1 ILE A 8 -10.565 -4.270 -7.823 1.00 0.00 C ATOM 0 H ILE A 8 -8.002 -7.302 -7.480 1.00 0.00 H new ATOM 0 HA ILE A 8 -6.293 -5.621 -9.142 1.00 0.00 H new ATOM 0 HB ILE A 8 -8.078 -3.901 -8.654 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -9.656 -6.200 -7.538 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -8.939 -4.925 -6.573 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -9.574 -5.063 -10.306 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -7.860 -5.306 -10.720 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -8.777 -6.608 -9.926 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -11.311 -4.438 -7.046 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -10.263 -3.223 -7.815 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -10.991 -4.518 -8.795 1.00 0.00 H new ATOM 87 N LEU A 9 -4.876 -5.501 -6.982 1.00 0.00 N ATOM 88 CA LEU A 9 -3.878 -5.022 -6.024 1.00 0.00 C ATOM 89 C LEU A 9 -3.174 -3.742 -6.512 1.00 0.00 C ATOM 90 O LEU A 9 -2.831 -3.603 -7.690 1.00 0.00 O ATOM 91 CB LEU A 9 -2.836 -6.127 -5.740 1.00 0.00 C ATOM 92 CG LEU A 9 -3.221 -7.249 -4.756 1.00 0.00 C ATOM 93 CD1 LEU A 9 -3.495 -6.713 -3.352 1.00 0.00 C ATOM 94 CD2 LEU A 9 -4.426 -8.081 -5.192 1.00 0.00 C ATOM 0 H LEU A 9 -4.557 -6.317 -7.505 1.00 0.00 H new ATOM 0 HA LEU A 9 -4.405 -4.775 -5.102 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.575 -6.592 -6.691 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -1.934 -5.646 -5.362 1.00 0.00 H new ATOM 0 HG LEU A 9 -2.346 -7.900 -4.750 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -3.762 -7.539 -2.693 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -2.601 -6.219 -2.970 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -4.317 -5.998 -3.389 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -4.629 -8.847 -4.444 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -5.297 -7.434 -5.294 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -4.213 -8.556 -6.150 1.00 0.00 H new ATOM 106 N LEU A 10 -2.905 -2.842 -5.567 1.00 0.00 N ATOM 107 CA LEU A 10 -2.056 -1.654 -5.692 1.00 0.00 C ATOM 108 C LEU A 10 -0.740 -1.911 -4.931 1.00 0.00 C ATOM 109 O LEU A 10 -0.738 -2.679 -3.967 1.00 0.00 O ATOM 110 CB LEU A 10 -2.790 -0.427 -5.112 1.00 0.00 C ATOM 111 CG LEU A 10 -4.234 -0.191 -5.597 1.00 0.00 C ATOM 112 CD1 LEU A 10 -4.844 0.977 -4.822 1.00 0.00 C ATOM 113 CD2 LEU A 10 -4.290 0.136 -7.089 1.00 0.00 C ATOM 0 H LEU A 10 -3.300 -2.928 -4.631 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.835 -1.454 -6.740 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.807 -0.523 -4.026 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.203 0.462 -5.345 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.793 -1.111 -5.425 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.865 1.146 -5.163 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.851 0.743 -3.757 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.251 1.876 -4.992 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.326 0.295 -7.388 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -3.713 1.040 -7.285 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.871 -0.693 -7.659 1.00 0.00 H new ATOM 125 N LYS A 11 0.367 -1.264 -5.325 1.00 0.00 N ATOM 126 CA LYS A 11 1.696 -1.421 -4.693 1.00 0.00 C ATOM 127 C LYS A 11 2.340 -0.094 -4.278 1.00 0.00 C ATOM 128 O LYS A 11 2.132 0.942 -4.914 1.00 0.00 O ATOM 129 CB LYS A 11 2.644 -2.227 -5.605 1.00 0.00 C ATOM 130 CG LYS A 11 2.592 -3.727 -5.287 1.00 0.00 C ATOM 131 CD LYS A 11 3.552 -4.537 -6.171 1.00 0.00 C ATOM 132 CE LYS A 11 3.536 -6.031 -5.810 1.00 0.00 C ATOM 133 NZ LYS A 11 4.289 -6.332 -4.564 1.00 0.00 N ATOM 0 H LYS A 11 0.369 -0.605 -6.104 1.00 0.00 H new ATOM 0 HA LYS A 11 1.527 -1.976 -3.770 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.371 -2.066 -6.648 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.664 -1.863 -5.483 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.845 -3.884 -4.239 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.575 -4.092 -5.428 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.275 -4.413 -7.218 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.564 -4.147 -6.061 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.504 -6.361 -5.693 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.962 -6.603 -6.634 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.147 -7.329 -4.305 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.302 -6.156 -4.720 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 3.946 -5.722 -3.795 1.00 0.00 H new ATOM 147 N CYS A 12 3.161 -0.164 -3.231 1.00 0.00 N ATOM 148 CA CYS A 12 3.990 0.930 -2.729 1.00 0.00 C ATOM 149 C CYS A 12 5.058 1.355 -3.770 1.00 0.00 C ATOM 150 O CYS A 12 5.749 0.488 -4.323 1.00 0.00 O ATOM 151 CB CYS A 12 4.605 0.445 -1.414 1.00 0.00 C ATOM 152 SG CYS A 12 5.503 1.782 -0.547 1.00 0.00 S ATOM 0 H CYS A 12 3.271 -1.020 -2.687 1.00 0.00 H new ATOM 0 HA CYS A 12 3.397 1.827 -2.553 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.819 0.057 -0.767 1.00 0.00 H new ATOM 0 HB3 CYS A 12 5.288 -0.380 -1.615 1.00 0.00 H new ATOM 157 N PRO A 13 5.219 2.664 -4.057 1.00 0.00 N ATOM 158 CA PRO A 13 6.190 3.178 -5.025 1.00 0.00 C ATOM 159 C PRO A 13 7.610 3.340 -4.447 1.00 0.00 C ATOM 160 O PRO A 13 8.537 3.676 -5.189 1.00 0.00 O ATOM 161 CB PRO A 13 5.606 4.529 -5.457 1.00 0.00 C ATOM 162 CG PRO A 13 4.949 5.037 -4.173 1.00 0.00 C ATOM 163 CD PRO A 13 4.400 3.755 -3.548 1.00 0.00 C ATOM 0 HA PRO A 13 6.325 2.482 -5.853 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.380 5.209 -5.813 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.883 4.418 -6.265 1.00 0.00 H new ATOM 0 HG2 PRO A 13 5.667 5.531 -3.519 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.158 5.758 -4.380 1.00 0.00 H new ATOM 0 HD2 PRO A 13 4.449 3.802 -2.460 1.00 0.00 H new ATOM 0 HD3 PRO A 13 3.353 3.611 -3.814 1.00 0.00 H new ATOM 171 N THR A 14 7.795 3.150 -3.135 1.00 0.00 N ATOM 172 CA THR A 14 9.048 3.479 -2.429 1.00 0.00 C ATOM 173 C THR A 14 10.163 2.467 -2.723 1.00 0.00 C ATOM 174 O THR A 14 9.926 1.258 -2.781 1.00 0.00 O ATOM 175 CB THR A 14 8.826 3.608 -0.910 1.00 0.00 C ATOM 176 OG1 THR A 14 7.689 4.402 -0.630 1.00 0.00 O ATOM 177 CG2 THR A 14 10.008 4.288 -0.213 1.00 0.00 C ATOM 0 H THR A 14 7.076 2.761 -2.525 1.00 0.00 H new ATOM 0 HA THR A 14 9.371 4.447 -2.812 1.00 0.00 H new ATOM 0 HB THR A 14 8.702 2.590 -0.542 1.00 0.00 H new ATOM 0 HG1 THR A 14 6.898 3.828 -0.561 1.00 0.00 H new ATOM 0 HG21 THR A 14 9.809 4.358 0.856 1.00 0.00 H new ATOM 0 HG22 THR A 14 10.913 3.702 -0.376 1.00 0.00 H new ATOM 0 HG23 THR A 14 10.145 5.289 -0.623 1.00 0.00 H new ATOM 185 N ASP A 15 11.403 2.944 -2.882 1.00 0.00 N ATOM 186 CA ASP A 15 12.578 2.090 -3.109 1.00 0.00 C ATOM 187 C ASP A 15 12.832 1.124 -1.932 1.00 0.00 C ATOM 188 O ASP A 15 12.785 1.517 -0.763 1.00 0.00 O ATOM 189 CB ASP A 15 13.805 2.970 -3.388 1.00 0.00 C ATOM 190 CG ASP A 15 15.062 2.132 -3.680 1.00 0.00 C ATOM 191 OD1 ASP A 15 15.025 1.295 -4.612 1.00 0.00 O ATOM 192 OD2 ASP A 15 16.089 2.306 -2.980 1.00 0.00 O ATOM 0 H ASP A 15 11.622 3.940 -2.857 1.00 0.00 H new ATOM 0 HA ASP A 15 12.383 1.464 -3.980 1.00 0.00 H new ATOM 0 HB2 ASP A 15 13.598 3.621 -4.237 1.00 0.00 H new ATOM 0 HB3 ASP A 15 13.991 3.615 -2.529 1.00 0.00 H new ATOM 197 N GLY A 16 13.089 -0.152 -2.240 1.00 0.00 N ATOM 198 CA GLY A 16 13.285 -1.227 -1.255 1.00 0.00 C ATOM 199 C GLY A 16 12.001 -1.755 -0.585 1.00 0.00 C ATOM 200 O GLY A 16 12.077 -2.718 0.185 1.00 0.00 O ATOM 0 H GLY A 16 13.169 -0.476 -3.204 1.00 0.00 H new ATOM 0 HA2 GLY A 16 13.786 -2.060 -1.747 1.00 0.00 H new ATOM 0 HA3 GLY A 16 13.958 -0.865 -0.477 1.00 0.00 H new ATOM 204 N CYS A 17 10.835 -1.169 -0.882 1.00 0.00 N ATOM 205 CA CYS A 17 9.516 -1.591 -0.404 1.00 0.00 C ATOM 206 C CYS A 17 8.783 -2.441 -1.470 1.00 0.00 C ATOM 207 O CYS A 17 9.011 -2.294 -2.675 1.00 0.00 O ATOM 208 CB CYS A 17 8.747 -0.329 0.011 1.00 0.00 C ATOM 209 SG CYS A 17 7.370 -0.742 1.129 1.00 0.00 S ATOM 0 H CYS A 17 10.785 -0.351 -1.489 1.00 0.00 H new ATOM 0 HA CYS A 17 9.602 -2.245 0.464 1.00 0.00 H new ATOM 0 HB2 CYS A 17 9.424 0.368 0.504 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.362 0.175 -0.876 1.00 0.00 H new ATOM 214 N ASP A 18 7.907 -3.340 -1.019 1.00 0.00 N ATOM 215 CA ASP A 18 7.130 -4.263 -1.869 1.00 0.00 C ATOM 216 C ASP A 18 5.677 -4.474 -1.376 1.00 0.00 C ATOM 217 O ASP A 18 4.957 -5.348 -1.868 1.00 0.00 O ATOM 218 CB ASP A 18 7.908 -5.586 -2.005 1.00 0.00 C ATOM 219 CG ASP A 18 7.347 -6.512 -3.100 1.00 0.00 C ATOM 220 OD1 ASP A 18 7.024 -6.028 -4.211 1.00 0.00 O ATOM 221 OD2 ASP A 18 7.229 -7.738 -2.859 1.00 0.00 O ATOM 0 H ASP A 18 7.708 -3.455 -0.025 1.00 0.00 H new ATOM 0 HA ASP A 18 7.016 -3.811 -2.854 1.00 0.00 H new ATOM 0 HB2 ASP A 18 8.952 -5.364 -2.226 1.00 0.00 H new ATOM 0 HB3 ASP A 18 7.889 -6.111 -1.050 1.00 0.00 H new ATOM 226 N TYR A 19 5.230 -3.661 -0.412 1.00 0.00 N ATOM 227 CA TYR A 19 3.888 -3.712 0.178 1.00 0.00 C ATOM 228 C TYR A 19 2.781 -3.578 -0.879 1.00 0.00 C ATOM 229 O TYR A 19 2.894 -2.778 -1.815 1.00 0.00 O ATOM 230 CB TYR A 19 3.774 -2.590 1.218 1.00 0.00 C ATOM 231 CG TYR A 19 2.369 -2.333 1.734 1.00 0.00 C ATOM 232 CD1 TYR A 19 1.888 -3.029 2.862 1.00 0.00 C ATOM 233 CD2 TYR A 19 1.542 -1.398 1.081 1.00 0.00 C ATOM 234 CE1 TYR A 19 0.588 -2.778 3.343 1.00 0.00 C ATOM 235 CE2 TYR A 19 0.250 -1.137 1.567 1.00 0.00 C ATOM 236 CZ TYR A 19 -0.235 -1.826 2.699 1.00 0.00 C ATOM 237 OH TYR A 19 -1.487 -1.567 3.164 1.00 0.00 O ATOM 0 H TYR A 19 5.811 -2.926 -0.008 1.00 0.00 H new ATOM 0 HA TYR A 19 3.751 -4.686 0.648 1.00 0.00 H new ATOM 0 HB2 TYR A 19 4.417 -2.833 2.064 1.00 0.00 H new ATOM 0 HB3 TYR A 19 4.158 -1.669 0.780 1.00 0.00 H new ATOM 0 HD1 TYR A 19 2.516 -3.755 3.357 1.00 0.00 H new ATOM 0 HD2 TYR A 19 1.902 -0.880 0.204 1.00 0.00 H new ATOM 0 HE1 TYR A 19 0.219 -3.314 4.205 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -0.374 -0.407 1.073 1.00 0.00 H new ATOM 0 HH TYR A 19 -1.910 -0.885 2.601 1.00 0.00 H new ATOM 247 N SER A 20 1.691 -4.331 -0.700 1.00 0.00 N ATOM 248 CA SER A 20 0.506 -4.287 -1.564 1.00 0.00 C ATOM 249 C SER A 20 -0.824 -4.378 -0.802 1.00 0.00 C ATOM 250 O SER A 20 -0.911 -4.969 0.278 1.00 0.00 O ATOM 251 CB SER A 20 0.576 -5.368 -2.650 1.00 0.00 C ATOM 252 OG SER A 20 0.522 -6.680 -2.110 1.00 0.00 O ATOM 0 H SER A 20 1.606 -5.001 0.064 1.00 0.00 H new ATOM 0 HA SER A 20 0.522 -3.303 -2.032 1.00 0.00 H new ATOM 0 HB2 SER A 20 -0.249 -5.231 -3.349 1.00 0.00 H new ATOM 0 HB3 SER A 20 1.498 -5.249 -3.218 1.00 0.00 H new ATOM 0 HG SER A 20 0.568 -7.335 -2.837 1.00 0.00 H new ATOM 258 N THR A 21 -1.867 -3.781 -1.381 1.00 0.00 N ATOM 259 CA THR A 21 -3.248 -3.767 -0.862 1.00 0.00 C ATOM 260 C THR A 21 -4.250 -3.453 -1.985 1.00 0.00 C ATOM 261 O THR A 21 -3.898 -2.713 -2.907 1.00 0.00 O ATOM 262 CB THR A 21 -3.391 -2.737 0.277 1.00 0.00 C ATOM 263 OG1 THR A 21 -4.731 -2.648 0.711 1.00 0.00 O ATOM 264 CG2 THR A 21 -2.966 -1.319 -0.103 1.00 0.00 C ATOM 0 H THR A 21 -1.776 -3.272 -2.260 1.00 0.00 H new ATOM 0 HA THR A 21 -3.468 -4.759 -0.467 1.00 0.00 H new ATOM 0 HB THR A 21 -2.727 -3.108 1.057 1.00 0.00 H new ATOM 0 HG1 THR A 21 -4.798 -1.990 1.435 1.00 0.00 H new ATOM 0 HG21 THR A 21 -3.098 -0.658 0.753 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.918 -1.321 -0.402 1.00 0.00 H new ATOM 0 HG23 THR A 21 -3.579 -0.965 -0.932 1.00 0.00 H new ATOM 272 N PRO A 22 -5.493 -3.972 -1.960 1.00 0.00 N ATOM 273 CA PRO A 22 -6.528 -3.578 -2.918 1.00 0.00 C ATOM 274 C PRO A 22 -7.139 -2.191 -2.615 1.00 0.00 C ATOM 275 O PRO A 22 -7.857 -1.644 -3.454 1.00 0.00 O ATOM 276 CB PRO A 22 -7.571 -4.696 -2.841 1.00 0.00 C ATOM 277 CG PRO A 22 -7.489 -5.143 -1.382 1.00 0.00 C ATOM 278 CD PRO A 22 -6.001 -4.998 -1.056 1.00 0.00 C ATOM 0 HA PRO A 22 -6.116 -3.464 -3.921 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -8.568 -4.337 -3.098 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -7.340 -5.511 -3.526 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -8.106 -4.520 -0.734 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -7.831 -6.170 -1.256 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -5.855 -4.709 -0.015 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -5.475 -5.942 -1.201 1.00 0.00 H new ATOM 286 N ASP A 23 -6.871 -1.612 -1.437 1.00 0.00 N ATOM 287 CA ASP A 23 -7.462 -0.352 -0.966 1.00 0.00 C ATOM 288 C ASP A 23 -6.499 0.841 -1.103 1.00 0.00 C ATOM 289 O ASP A 23 -5.450 0.892 -0.452 1.00 0.00 O ATOM 290 CB ASP A 23 -7.903 -0.512 0.500 1.00 0.00 C ATOM 291 CG ASP A 23 -9.273 -1.173 0.723 1.00 0.00 C ATOM 292 OD1 ASP A 23 -10.078 -1.319 -0.228 1.00 0.00 O ATOM 293 OD2 ASP A 23 -9.563 -1.511 1.897 1.00 0.00 O ATOM 0 H ASP A 23 -6.219 -2.019 -0.766 1.00 0.00 H new ATOM 0 HA ASP A 23 -8.324 -0.135 -1.597 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -7.149 -1.099 1.024 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -7.918 0.474 0.964 1.00 0.00 H new ATOM 298 N LYS A 24 -6.891 1.866 -1.873 1.00 0.00 N ATOM 299 CA LYS A 24 -6.095 3.097 -2.052 1.00 0.00 C ATOM 300 C LYS A 24 -5.877 3.875 -0.748 1.00 0.00 C ATOM 301 O LYS A 24 -4.805 4.439 -0.542 1.00 0.00 O ATOM 302 CB LYS A 24 -6.711 3.977 -3.158 1.00 0.00 C ATOM 303 CG LYS A 24 -8.101 4.551 -2.828 1.00 0.00 C ATOM 304 CD LYS A 24 -8.636 5.392 -3.995 1.00 0.00 C ATOM 305 CE LYS A 24 -10.020 5.952 -3.651 1.00 0.00 C ATOM 306 NZ LYS A 24 -10.585 6.757 -4.763 1.00 0.00 N ATOM 0 H LYS A 24 -7.769 1.869 -2.391 1.00 0.00 H new ATOM 0 HA LYS A 24 -5.098 2.791 -2.370 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -6.032 4.804 -3.365 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -6.784 3.388 -4.072 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -8.794 3.737 -2.613 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -8.042 5.165 -1.929 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -7.948 6.209 -4.210 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -8.696 4.781 -4.896 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -10.697 5.130 -3.418 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -9.949 6.570 -2.756 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -11.522 7.117 -4.490 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -9.953 7.557 -4.969 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -10.677 6.162 -5.611 1.00 0.00 H new ATOM 320 N TYR A 25 -6.852 3.858 0.165 1.00 0.00 N ATOM 321 CA TYR A 25 -6.770 4.552 1.459 1.00 0.00 C ATOM 322 C TYR A 25 -5.747 3.891 2.397 1.00 0.00 C ATOM 323 O TYR A 25 -4.932 4.577 3.019 1.00 0.00 O ATOM 324 CB TYR A 25 -8.168 4.598 2.096 1.00 0.00 C ATOM 325 CG TYR A 25 -9.263 5.129 1.185 1.00 0.00 C ATOM 326 CD1 TYR A 25 -9.218 6.463 0.728 1.00 0.00 C ATOM 327 CD2 TYR A 25 -10.321 4.289 0.785 1.00 0.00 C ATOM 328 CE1 TYR A 25 -10.234 6.957 -0.112 1.00 0.00 C ATOM 329 CE2 TYR A 25 -11.340 4.780 -0.055 1.00 0.00 C ATOM 330 CZ TYR A 25 -11.302 6.120 -0.501 1.00 0.00 C ATOM 331 OH TYR A 25 -12.277 6.604 -1.318 1.00 0.00 O ATOM 0 H TYR A 25 -7.730 3.358 0.028 1.00 0.00 H new ATOM 0 HA TYR A 25 -6.420 5.570 1.290 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -8.439 3.593 2.419 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -8.125 5.220 2.990 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -8.402 7.107 1.023 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -10.351 3.264 1.124 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -10.196 7.979 -0.460 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -12.150 4.132 -0.358 1.00 0.00 H new ATOM 0 HH TYR A 25 -12.937 5.901 -1.491 1.00 0.00 H new ATOM 341 N LYS A 26 -5.723 2.552 2.435 1.00 0.00 N ATOM 342 CA LYS A 26 -4.714 1.746 3.131 1.00 0.00 C ATOM 343 C LYS A 26 -3.316 1.955 2.541 1.00 0.00 C ATOM 344 O LYS A 26 -2.354 2.077 3.297 1.00 0.00 O ATOM 345 CB LYS A 26 -5.131 0.275 3.057 1.00 0.00 C ATOM 346 CG LYS A 26 -6.172 -0.126 4.113 1.00 0.00 C ATOM 347 CD LYS A 26 -7.502 0.650 4.132 1.00 0.00 C ATOM 348 CE LYS A 26 -8.542 0.032 5.077 1.00 0.00 C ATOM 349 NZ LYS A 26 -9.003 -1.307 4.621 1.00 0.00 N ATOM 0 H LYS A 26 -6.428 1.983 1.967 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.659 2.062 4.173 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.535 0.071 2.066 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.246 -0.351 3.176 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -6.401 -1.183 3.975 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -5.710 -0.026 5.095 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -7.311 1.680 4.434 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -7.911 0.684 3.122 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -8.114 -0.056 6.076 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -9.399 0.700 5.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -9.952 -1.496 5.002 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -9.037 -1.327 3.582 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -8.343 -2.035 4.960 1.00 0.00 H new ATOM 363 N LEU A 27 -3.199 2.086 1.215 1.00 0.00 N ATOM 364 CA LEU A 27 -1.926 2.403 0.561 1.00 0.00 C ATOM 365 C LEU A 27 -1.420 3.802 0.937 1.00 0.00 C ATOM 366 O LEU A 27 -0.263 3.931 1.323 1.00 0.00 O ATOM 367 CB LEU A 27 -2.055 2.231 -0.960 1.00 0.00 C ATOM 368 CG LEU A 27 -0.740 2.470 -1.727 1.00 0.00 C ATOM 369 CD1 LEU A 27 0.389 1.540 -1.276 1.00 0.00 C ATOM 370 CD2 LEU A 27 -0.968 2.228 -3.216 1.00 0.00 C ATOM 0 H LEU A 27 -3.980 1.976 0.568 1.00 0.00 H new ATOM 0 HA LEU A 27 -1.175 1.700 0.921 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -2.411 1.223 -1.173 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -2.812 2.922 -1.331 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.444 3.499 -1.522 1.00 0.00 H new ATOM 0 HD11 LEU A 27 1.289 1.755 -1.851 1.00 0.00 H new ATOM 0 HD12 LEU A 27 0.589 1.698 -0.216 1.00 0.00 H new ATOM 0 HD13 LEU A 27 0.093 0.504 -1.439 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.038 2.397 -3.759 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -1.297 1.201 -3.371 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -1.732 2.913 -3.583 1.00 0.00 H new ATOM 382 N GLN A 28 -2.269 4.833 0.906 1.00 0.00 N ATOM 383 CA GLN A 28 -1.916 6.189 1.361 1.00 0.00 C ATOM 384 C GLN A 28 -1.451 6.200 2.825 1.00 0.00 C ATOM 385 O GLN A 28 -0.438 6.818 3.144 1.00 0.00 O ATOM 386 CB GLN A 28 -3.127 7.120 1.193 1.00 0.00 C ATOM 387 CG GLN A 28 -3.427 7.473 -0.272 1.00 0.00 C ATOM 388 CD GLN A 28 -2.465 8.488 -0.895 1.00 0.00 C ATOM 389 OE1 GLN A 28 -1.617 9.093 -0.250 1.00 0.00 O ATOM 390 NE2 GLN A 28 -2.562 8.725 -2.186 1.00 0.00 N ATOM 0 H GLN A 28 -3.227 4.754 0.563 1.00 0.00 H new ATOM 0 HA GLN A 28 -1.086 6.541 0.749 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -4.005 6.645 1.632 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -2.950 8.039 1.751 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -3.402 6.558 -0.864 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -4.441 7.867 -0.336 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -3.260 8.233 -2.744 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -1.939 9.400 -2.629 1.00 0.00 H new ATOM 399 N ALA A 29 -2.134 5.456 3.702 1.00 0.00 N ATOM 400 CA ALA A 29 -1.717 5.257 5.094 1.00 0.00 C ATOM 401 C ALA A 29 -0.390 4.474 5.237 1.00 0.00 C ATOM 402 O ALA A 29 0.350 4.695 6.197 1.00 0.00 O ATOM 403 CB ALA A 29 -2.864 4.572 5.846 1.00 0.00 C ATOM 0 H ALA A 29 -2.999 4.971 3.463 1.00 0.00 H new ATOM 0 HA ALA A 29 -1.508 6.233 5.531 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -2.575 4.414 6.885 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -3.752 5.203 5.808 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -3.082 3.611 5.380 1.00 0.00 H new ATOM 409 N HIS A 30 -0.033 3.611 4.276 1.00 0.00 N ATOM 410 CA HIS A 30 1.287 2.968 4.202 1.00 0.00 C ATOM 411 C HIS A 30 2.372 3.904 3.640 1.00 0.00 C ATOM 412 O HIS A 30 3.511 3.826 4.086 1.00 0.00 O ATOM 413 CB HIS A 30 1.183 1.668 3.394 1.00 0.00 C ATOM 414 CG HIS A 30 2.525 1.014 3.190 1.00 0.00 C ATOM 415 ND1 HIS A 30 3.171 0.169 4.061 1.00 0.00 N ATOM 416 CD2 HIS A 30 3.380 1.254 2.152 1.00 0.00 C ATOM 417 CE1 HIS A 30 4.388 -0.097 3.566 1.00 0.00 C ATOM 418 NE2 HIS A 30 4.585 0.562 2.400 1.00 0.00 N ATOM 0 H HIS A 30 -0.659 3.336 3.519 1.00 0.00 H new ATOM 0 HA HIS A 30 1.602 2.729 5.218 1.00 0.00 H new ATOM 0 HB2 HIS A 30 0.518 0.975 3.909 1.00 0.00 H new ATOM 0 HB3 HIS A 30 0.733 1.880 2.424 1.00 0.00 H new ATOM 0 HD1 HIS A 30 2.789 -0.194 4.935 1.00 0.00 H new ATOM 0 HD2 HIS A 30 3.170 1.868 1.289 1.00 0.00 H new ATOM 0 HE1 HIS A 30 5.112 -0.748 4.033 1.00 0.00 H new ATOM 426 N LEU A 31 2.069 4.846 2.739 1.00 0.00 N ATOM 427 CA LEU A 31 3.065 5.846 2.301 1.00 0.00 C ATOM 428 C LEU A 31 3.650 6.641 3.493 1.00 0.00 C ATOM 429 O LEU A 31 4.818 7.035 3.462 1.00 0.00 O ATOM 430 CB LEU A 31 2.471 6.811 1.259 1.00 0.00 C ATOM 431 CG LEU A 31 1.916 6.195 -0.039 1.00 0.00 C ATOM 432 CD1 LEU A 31 1.571 7.305 -1.032 1.00 0.00 C ATOM 433 CD2 LEU A 31 2.883 5.231 -0.721 1.00 0.00 C ATOM 0 H LEU A 31 1.153 4.941 2.300 1.00 0.00 H new ATOM 0 HA LEU A 31 3.880 5.292 1.835 1.00 0.00 H new ATOM 0 HB2 LEU A 31 1.667 7.371 1.737 1.00 0.00 H new ATOM 0 HB3 LEU A 31 3.243 7.531 0.987 1.00 0.00 H new ATOM 0 HG LEU A 31 1.033 5.627 0.253 1.00 0.00 H new ATOM 0 HD11 LEU A 31 1.179 6.864 -1.949 1.00 0.00 H new ATOM 0 HD12 LEU A 31 0.820 7.963 -0.595 1.00 0.00 H new ATOM 0 HD13 LEU A 31 2.468 7.880 -1.261 1.00 0.00 H new ATOM 0 HD21 LEU A 31 2.425 4.837 -1.628 1.00 0.00 H new ATOM 0 HD22 LEU A 31 3.801 5.758 -0.979 1.00 0.00 H new ATOM 0 HD23 LEU A 31 3.115 4.408 -0.044 1.00 0.00 H new ATOM 445 N LYS A 32 2.875 6.795 4.578 1.00 0.00 N ATOM 446 CA LYS A 32 3.292 7.416 5.849 1.00 0.00 C ATOM 447 C LYS A 32 4.419 6.660 6.566 1.00 0.00 C ATOM 448 O LYS A 32 5.201 7.289 7.275 1.00 0.00 O ATOM 449 CB LYS A 32 2.090 7.548 6.809 1.00 0.00 C ATOM 450 CG LYS A 32 0.786 8.088 6.194 1.00 0.00 C ATOM 451 CD LYS A 32 0.873 9.497 5.592 1.00 0.00 C ATOM 452 CE LYS A 32 0.986 10.539 6.709 1.00 0.00 C ATOM 453 NZ LYS A 32 1.015 11.924 6.169 1.00 0.00 N ATOM 0 H LYS A 32 1.905 6.480 4.597 1.00 0.00 H new ATOM 0 HA LYS A 32 3.680 8.398 5.580 1.00 0.00 H new ATOM 0 HB2 LYS A 32 1.886 6.568 7.239 1.00 0.00 H new ATOM 0 HB3 LYS A 32 2.378 8.203 7.631 1.00 0.00 H new ATOM 0 HG2 LYS A 32 0.459 7.399 5.415 1.00 0.00 H new ATOM 0 HG3 LYS A 32 0.014 8.088 6.964 1.00 0.00 H new ATOM 0 HD2 LYS A 32 1.737 9.566 4.931 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -0.010 9.697 4.985 1.00 0.00 H new ATOM 0 HE2 LYS A 32 0.144 10.433 7.392 1.00 0.00 H new ATOM 0 HE3 LYS A 32 1.891 10.355 7.288 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 1.092 12.601 6.954 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 1.833 12.033 5.536 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 0.140 12.108 5.638 1.00 0.00 H new ATOM 467 N VAL A 33 4.559 5.338 6.386 1.00 0.00 N ATOM 468 CA VAL A 33 5.606 4.551 7.074 1.00 0.00 C ATOM 469 C VAL A 33 7.019 4.951 6.635 1.00 0.00 C ATOM 470 O VAL A 33 7.984 4.770 7.374 1.00 0.00 O ATOM 471 CB VAL A 33 5.408 3.022 6.943 1.00 0.00 C ATOM 472 CG1 VAL A 33 3.972 2.568 7.193 1.00 0.00 C ATOM 473 CG2 VAL A 33 5.964 2.369 5.674 1.00 0.00 C ATOM 0 H VAL A 33 3.962 4.786 5.770 1.00 0.00 H new ATOM 0 HA VAL A 33 5.497 4.798 8.130 1.00 0.00 H new ATOM 0 HB VAL A 33 6.036 2.653 7.754 1.00 0.00 H new ATOM 0 HG11 VAL A 33 3.909 1.485 7.084 1.00 0.00 H new ATOM 0 HG12 VAL A 33 3.672 2.849 8.202 1.00 0.00 H new ATOM 0 HG13 VAL A 33 3.309 3.045 6.471 1.00 0.00 H new ATOM 0 HG21 VAL A 33 5.764 1.298 5.698 1.00 0.00 H new ATOM 0 HG22 VAL A 33 5.485 2.808 4.799 1.00 0.00 H new ATOM 0 HG23 VAL A 33 7.040 2.536 5.620 1.00 0.00 H new ATOM 483 N HIS A 34 7.134 5.542 5.446 1.00 0.00 N ATOM 484 CA HIS A 34 8.391 5.987 4.844 1.00 0.00 C ATOM 485 C HIS A 34 8.763 7.444 5.197 1.00 0.00 C ATOM 486 O HIS A 34 9.819 7.923 4.778 1.00 0.00 O ATOM 487 CB HIS A 34 8.307 5.717 3.334 1.00 0.00 C ATOM 488 CG HIS A 34 8.042 4.261 3.021 1.00 0.00 C ATOM 489 ND1 HIS A 34 8.913 3.221 3.251 1.00 0.00 N ATOM 490 CD2 HIS A 34 6.870 3.711 2.571 1.00 0.00 C ATOM 491 CE1 HIS A 34 8.291 2.072 2.948 1.00 0.00 C ATOM 492 NE2 HIS A 34 7.047 2.311 2.473 1.00 0.00 N ATOM 0 H HIS A 34 6.325 5.731 4.854 1.00 0.00 H new ATOM 0 HA HIS A 34 9.219 5.417 5.266 1.00 0.00 H new ATOM 0 HB2 HIS A 34 7.515 6.328 2.902 1.00 0.00 H new ATOM 0 HB3 HIS A 34 9.240 6.023 2.861 1.00 0.00 H new ATOM 0 HD1 HIS A 34 9.870 3.309 3.594 1.00 0.00 H new ATOM 0 HD2 HIS A 34 5.967 4.253 2.332 1.00 0.00 H new ATOM 0 HE1 HIS A 34 8.724 1.090 3.067 1.00 0.00 H new ATOM 500 N THR A 35 7.931 8.146 5.982 1.00 0.00 N ATOM 501 CA THR A 35 8.165 9.534 6.439 1.00 0.00 C ATOM 502 C THR A 35 7.996 9.729 7.952 1.00 0.00 C ATOM 503 O THR A 35 8.736 10.517 8.547 1.00 0.00 O ATOM 504 CB THR A 35 7.248 10.527 5.702 1.00 0.00 C ATOM 505 OG1 THR A 35 5.888 10.186 5.883 1.00 0.00 O ATOM 506 CG2 THR A 35 7.513 10.569 4.196 1.00 0.00 C ATOM 0 H THR A 35 7.053 7.758 6.328 1.00 0.00 H new ATOM 0 HA THR A 35 9.209 9.734 6.199 1.00 0.00 H new ATOM 0 HB THR A 35 7.468 11.504 6.132 1.00 0.00 H new ATOM 0 HG1 THR A 35 5.323 10.831 5.408 1.00 0.00 H new ATOM 0 HG21 THR A 35 6.838 11.286 3.728 1.00 0.00 H new ATOM 0 HG22 THR A 35 8.545 10.871 4.016 1.00 0.00 H new ATOM 0 HG23 THR A 35 7.345 9.580 3.769 1.00 0.00 H new ATOM 514 N ALA A 36 7.068 9.010 8.596 1.00 0.00 N ATOM 515 CA ALA A 36 6.730 9.158 10.018 1.00 0.00 C ATOM 516 C ALA A 36 7.418 8.138 10.953 1.00 0.00 C ATOM 517 O ALA A 36 7.474 8.363 12.165 1.00 0.00 O ATOM 518 CB ALA A 36 5.203 9.098 10.145 1.00 0.00 C ATOM 0 H ALA A 36 6.516 8.290 8.130 1.00 0.00 H new ATOM 0 HA ALA A 36 7.116 10.120 10.355 1.00 0.00 H new ATOM 0 HB1 ALA A 36 4.921 9.205 11.192 1.00 0.00 H new ATOM 0 HB2 ALA A 36 4.758 9.906 9.564 1.00 0.00 H new ATOM 0 HB3 ALA A 36 4.844 8.140 9.769 1.00 0.00 H new ATOM 524 N LEU A 37 7.947 7.032 10.411 1.00 0.00 N ATOM 525 CA LEU A 37 8.610 5.948 11.156 1.00 0.00 C ATOM 526 C LEU A 37 10.129 5.925 10.870 1.00 0.00 C ATOM 527 O LEU A 37 10.697 4.920 10.437 1.00 0.00 O ATOM 528 CB LEU A 37 7.862 4.624 10.885 1.00 0.00 C ATOM 529 CG LEU A 37 8.214 3.446 11.817 1.00 0.00 C ATOM 530 CD1 LEU A 37 7.832 3.713 13.276 1.00 0.00 C ATOM 531 CD2 LEU A 37 7.461 2.195 11.356 1.00 0.00 C ATOM 0 H LEU A 37 7.925 6.860 9.406 1.00 0.00 H new ATOM 0 HA LEU A 37 8.550 6.117 12.231 1.00 0.00 H new ATOM 0 HB2 LEU A 37 6.791 4.813 10.959 1.00 0.00 H new ATOM 0 HB3 LEU A 37 8.062 4.321 9.857 1.00 0.00 H new ATOM 0 HG LEU A 37 9.294 3.311 11.764 1.00 0.00 H new ATOM 0 HD11 LEU A 37 8.102 2.851 13.886 1.00 0.00 H new ATOM 0 HD12 LEU A 37 8.364 4.594 13.636 1.00 0.00 H new ATOM 0 HD13 LEU A 37 6.758 3.884 13.345 1.00 0.00 H new ATOM 0 HD21 LEU A 37 7.707 1.360 12.012 1.00 0.00 H new ATOM 0 HD22 LEU A 37 6.388 2.382 11.393 1.00 0.00 H new ATOM 0 HD23 LEU A 37 7.752 1.951 10.334 1.00 0.00 H new ATOM 543 N ASP A 38 10.781 7.076 11.079 1.00 0.00 N ATOM 544 CA ASP A 38 12.217 7.327 10.849 1.00 0.00 C ATOM 545 C ASP A 38 12.857 8.187 11.959 1.00 0.00 C ATOM 546 O ASP A 38 13.943 7.808 12.452 1.00 0.00 O ATOM 547 CB ASP A 38 12.406 7.978 9.463 1.00 0.00 C ATOM 548 CG ASP A 38 13.887 8.256 9.123 1.00 0.00 C ATOM 549 OD1 ASP A 38 14.631 7.291 8.809 1.00 0.00 O ATOM 550 OD2 ASP A 38 14.308 9.439 9.134 1.00 0.00 O ATOM 551 OXT ASP A 38 12.261 9.217 12.353 1.00 0.00 O ATOM 0 H ASP A 38 10.299 7.903 11.432 1.00 0.00 H new ATOM 0 HA ASP A 38 12.734 6.368 10.876 1.00 0.00 H new ATOM 0 HB2 ASP A 38 11.980 7.326 8.700 1.00 0.00 H new ATOM 0 HB3 ASP A 38 11.849 8.914 9.429 1.00 0.00 H new TER 556 ASP A 38 HETATM 557 ZN ZN A 101 6.137 1.026 1.388 1.00 0.00 ZN