USER MOD reduce.3.24.130724 H: found=0, std=0, add=309, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 308 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 Set 1.1: A 32 LYS NZ :NH3+ 163:sc= -0.224 (180deg=-0.612) USER MOD Set 1.2: A 34 HIS : no HE2:sc= -0.979 K(o=-1.2,f=-2.7!) USER MOD Single : A 1 GLY N :NH3+ -109:sc= -0.93 (180deg=-2.28!) USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 LYS NZ :NH3+ 172:sc= -0.0538 (180deg=-0.162) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0.107 K(o=0.11,f=-3.9!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl -175:sc= 0 (180deg=-0.028) USER MOD Single : A 30 ASN : amide:sc= -0.113 K(o=-0.11,f=-1.5) USER MOD Single : A 36 THR OG1 : rot -145:sc= 0.935 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.818 -7.090 4.635 1.00 0.00 N ATOM 2 CA GLY A 1 6.301 -8.097 3.680 1.00 0.00 C ATOM 3 C GLY A 1 5.230 -8.400 2.660 1.00 0.00 C ATOM 4 O GLY A 1 4.994 -9.566 2.386 1.00 0.00 O ATOM 0 H1 GLY A 1 6.312 -6.190 4.469 1.00 0.00 H new ATOM 0 H2 GLY A 1 4.795 -6.953 4.507 1.00 0.00 H new ATOM 0 H3 GLY A 1 6.005 -7.414 5.605 1.00 0.00 H new ATOM 0 HA2 GLY A 1 7.199 -7.734 3.179 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.578 -9.008 4.210 1.00 0.00 H new ATOM 10 N VAL A 2 4.592 -7.352 2.086 1.00 0.00 N ATOM 11 CA VAL A 2 3.587 -7.543 1.038 1.00 0.00 C ATOM 12 C VAL A 2 3.982 -6.620 -0.096 1.00 0.00 C ATOM 13 O VAL A 2 3.744 -5.427 0.014 1.00 0.00 O ATOM 14 CB VAL A 2 2.159 -7.265 1.591 1.00 0.00 C ATOM 15 CG1 VAL A 2 1.108 -7.178 0.448 1.00 0.00 C ATOM 16 CG2 VAL A 2 1.759 -8.386 2.589 1.00 0.00 C ATOM 0 H VAL A 2 4.760 -6.377 2.335 1.00 0.00 H new ATOM 0 HA VAL A 2 3.554 -8.571 0.677 1.00 0.00 H new ATOM 0 HB VAL A 2 2.177 -6.302 2.102 1.00 0.00 H new ATOM 0 HG11 VAL A 2 0.123 -6.983 0.873 1.00 0.00 H new ATOM 0 HG12 VAL A 2 1.376 -6.370 -0.232 1.00 0.00 H new ATOM 0 HG13 VAL A 2 1.087 -8.120 -0.099 1.00 0.00 H new ATOM 0 HG21 VAL A 2 0.759 -8.190 2.975 1.00 0.00 H new ATOM 0 HG22 VAL A 2 1.768 -9.349 2.078 1.00 0.00 H new ATOM 0 HG23 VAL A 2 2.469 -8.408 3.416 1.00 0.00 H new ATOM 26 N ILE A 3 4.595 -7.162 -1.175 1.00 0.00 N ATOM 27 CA ILE A 3 5.020 -6.351 -2.311 1.00 0.00 C ATOM 28 C ILE A 3 3.961 -6.533 -3.375 1.00 0.00 C ATOM 29 O ILE A 3 3.597 -7.679 -3.582 1.00 0.00 O ATOM 30 CB ILE A 3 6.390 -6.890 -2.832 1.00 0.00 C ATOM 31 CG1 ILE A 3 7.466 -7.009 -1.705 1.00 0.00 C ATOM 32 CG2 ILE A 3 6.897 -6.084 -4.058 1.00 0.00 C ATOM 33 CD1 ILE A 3 7.817 -5.686 -0.975 1.00 0.00 C ATOM 0 H ILE A 3 4.800 -8.157 -1.270 1.00 0.00 H new ATOM 0 HA ILE A 3 5.138 -5.301 -2.045 1.00 0.00 H new ATOM 0 HB ILE A 3 6.212 -7.909 -3.175 1.00 0.00 H new ATOM 0 HG12 ILE A 3 7.115 -7.729 -0.966 1.00 0.00 H new ATOM 0 HG13 ILE A 3 8.379 -7.417 -2.140 1.00 0.00 H new ATOM 0 HG21 ILE A 3 7.852 -6.490 -4.390 1.00 0.00 H new ATOM 0 HG22 ILE A 3 6.170 -6.157 -4.867 1.00 0.00 H new ATOM 0 HG23 ILE A 3 7.025 -5.038 -3.778 1.00 0.00 H new ATOM 0 HD11 ILE A 3 8.572 -5.880 -0.213 1.00 0.00 H new ATOM 0 HD12 ILE A 3 8.204 -4.965 -1.695 1.00 0.00 H new ATOM 0 HD13 ILE A 3 6.921 -5.282 -0.503 1.00 0.00 H new ATOM 45 N ILE A 4 3.470 -5.471 -4.058 1.00 0.00 N ATOM 46 CA ILE A 4 2.549 -5.670 -5.180 1.00 0.00 C ATOM 47 C ILE A 4 2.961 -4.745 -6.301 1.00 0.00 C ATOM 48 O ILE A 4 3.360 -3.627 -6.007 1.00 0.00 O ATOM 49 CB ILE A 4 1.044 -5.521 -4.802 1.00 0.00 C ATOM 50 CG1 ILE A 4 0.699 -4.070 -4.352 1.00 0.00 C ATOM 51 CG2 ILE A 4 0.669 -6.561 -3.712 1.00 0.00 C ATOM 52 CD1 ILE A 4 -0.801 -3.869 -4.000 1.00 0.00 C ATOM 0 H ILE A 4 3.694 -4.497 -3.852 1.00 0.00 H new ATOM 0 HA ILE A 4 2.628 -6.707 -5.507 1.00 0.00 H new ATOM 0 HB ILE A 4 0.447 -5.718 -5.692 1.00 0.00 H new ATOM 0 HG12 ILE A 4 1.305 -3.814 -3.483 1.00 0.00 H new ATOM 0 HG13 ILE A 4 0.973 -3.377 -5.147 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -0.384 -6.452 -3.452 1.00 0.00 H new ATOM 0 HG22 ILE A 4 0.847 -7.567 -4.092 1.00 0.00 H new ATOM 0 HG23 ILE A 4 1.281 -6.395 -2.825 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -0.968 -2.836 -3.695 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -1.413 -4.093 -4.874 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -1.076 -4.537 -3.184 1.00 0.00 H new ATOM 64 N ASN A 5 2.892 -5.203 -7.577 1.00 0.00 N ATOM 65 CA ASN A 5 3.430 -4.419 -8.686 1.00 0.00 C ATOM 66 C ASN A 5 2.290 -3.720 -9.385 1.00 0.00 C ATOM 67 O ASN A 5 1.972 -4.094 -10.503 1.00 0.00 O ATOM 68 CB ASN A 5 4.208 -5.387 -9.622 1.00 0.00 C ATOM 69 CG ASN A 5 5.274 -6.085 -8.807 1.00 0.00 C ATOM 70 OD1 ASN A 5 5.057 -7.209 -8.380 1.00 0.00 O ATOM 71 ND2 ASN A 5 6.432 -5.435 -8.561 1.00 0.00 N ATOM 0 H ASN A 5 2.475 -6.094 -7.846 1.00 0.00 H new ATOM 0 HA ASN A 5 4.121 -3.648 -8.347 1.00 0.00 H new ATOM 0 HB2 ASN A 5 3.528 -6.117 -10.062 1.00 0.00 H new ATOM 0 HB3 ASN A 5 4.661 -4.836 -10.446 1.00 0.00 H new ATOM 0 HD21 ASN A 5 7.159 -5.882 -8.003 1.00 0.00 H new ATOM 0 HD22 ASN A 5 6.579 -4.497 -8.933 1.00 0.00 H new ATOM 78 N VAL A 6 1.665 -2.706 -8.737 1.00 0.00 N ATOM 79 CA VAL A 6 0.507 -2.030 -9.330 1.00 0.00 C ATOM 80 C VAL A 6 0.857 -0.589 -9.629 1.00 0.00 C ATOM 81 O VAL A 6 1.521 0.014 -8.802 1.00 0.00 O ATOM 82 CB VAL A 6 -0.705 -2.119 -8.359 1.00 0.00 C ATOM 83 CG1 VAL A 6 -1.958 -1.410 -8.945 1.00 0.00 C ATOM 84 CG2 VAL A 6 -1.025 -3.608 -8.045 1.00 0.00 C ATOM 0 H VAL A 6 1.944 -2.351 -7.822 1.00 0.00 H new ATOM 0 HA VAL A 6 0.235 -2.519 -10.265 1.00 0.00 H new ATOM 0 HB VAL A 6 -0.436 -1.606 -7.436 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -2.785 -1.492 -8.240 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -1.733 -0.358 -9.119 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -2.236 -1.882 -9.887 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -1.875 -3.662 -7.364 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.267 -4.131 -8.970 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.158 -4.076 -7.580 1.00 0.00 H new ATOM 94 N LYS A 7 0.423 -0.016 -10.782 1.00 0.00 N ATOM 95 CA LYS A 7 0.742 1.380 -11.083 1.00 0.00 C ATOM 96 C LYS A 7 -0.018 2.229 -10.084 1.00 0.00 C ATOM 97 O LYS A 7 -1.144 2.590 -10.387 1.00 0.00 O ATOM 98 CB LYS A 7 0.339 1.776 -12.537 1.00 0.00 C ATOM 99 CG LYS A 7 1.230 1.116 -13.630 1.00 0.00 C ATOM 100 CD LYS A 7 2.629 1.778 -13.820 1.00 0.00 C ATOM 101 CE LYS A 7 2.654 2.945 -14.850 1.00 0.00 C ATOM 102 NZ LYS A 7 1.808 4.101 -14.497 1.00 0.00 N ATOM 0 H LYS A 7 -0.132 -0.493 -11.492 1.00 0.00 H new ATOM 0 HA LYS A 7 1.819 1.534 -11.009 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -0.700 1.494 -12.707 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.396 2.860 -12.639 1.00 0.00 H new ATOM 0 HG2 LYS A 7 1.372 0.065 -13.377 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.697 1.146 -14.580 1.00 0.00 H new ATOM 0 HD2 LYS A 7 2.974 2.153 -12.856 1.00 0.00 H new ATOM 0 HD3 LYS A 7 3.339 1.014 -14.138 1.00 0.00 H new ATOM 0 HE2 LYS A 7 3.682 3.287 -14.965 1.00 0.00 H new ATOM 0 HE3 LYS A 7 2.335 2.562 -15.819 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 1.989 4.879 -15.163 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 0.806 3.827 -14.549 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 2.032 4.413 -13.531 1.00 0.00 H new ATOM 116 N CYS A 8 0.560 2.567 -8.908 1.00 0.00 N ATOM 117 CA CYS A 8 -0.160 3.424 -7.967 1.00 0.00 C ATOM 118 C CYS A 8 0.045 4.840 -8.405 1.00 0.00 C ATOM 119 O CYS A 8 1.004 5.093 -9.119 1.00 0.00 O ATOM 120 CB CYS A 8 0.340 3.390 -6.498 1.00 0.00 C ATOM 121 SG CYS A 8 1.861 4.367 -6.174 1.00 0.00 S ATOM 0 H CYS A 8 1.487 2.268 -8.605 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.187 3.059 -7.978 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.456 3.759 -5.850 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.525 2.353 -6.217 1.00 0.00 H new ATOM 126 N LYS A 9 -0.825 5.756 -7.926 1.00 0.00 N ATOM 127 CA LYS A 9 -0.587 7.183 -8.102 1.00 0.00 C ATOM 128 C LYS A 9 -0.553 7.866 -6.754 1.00 0.00 C ATOM 129 O LYS A 9 0.296 8.731 -6.573 1.00 0.00 O ATOM 130 CB LYS A 9 -1.668 7.638 -9.117 1.00 0.00 C ATOM 131 CG LYS A 9 -1.449 9.040 -9.756 1.00 0.00 C ATOM 132 CD LYS A 9 -1.814 10.211 -8.802 1.00 0.00 C ATOM 133 CE LYS A 9 -2.157 11.522 -9.563 1.00 0.00 C ATOM 134 NZ LYS A 9 -3.533 11.491 -10.106 1.00 0.00 N ATOM 0 H LYS A 9 -1.682 5.526 -7.424 1.00 0.00 H new ATOM 0 HA LYS A 9 0.384 7.454 -8.517 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -1.722 6.899 -9.917 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.635 7.636 -8.615 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -0.406 9.136 -10.056 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -2.050 9.117 -10.662 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -2.665 9.920 -8.186 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -0.980 10.396 -8.126 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -2.050 12.373 -8.890 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -1.447 11.668 -10.377 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -3.728 12.381 -10.607 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -3.628 10.693 -10.767 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -4.211 11.377 -9.326 1.00 0.00 H new ATOM 148 N ILE A 10 -1.441 7.497 -5.778 1.00 0.00 N ATOM 149 CA ILE A 10 -1.414 8.077 -4.430 1.00 0.00 C ATOM 150 C ILE A 10 -1.301 7.031 -3.301 1.00 0.00 C ATOM 151 O ILE A 10 -1.892 5.952 -3.296 1.00 0.00 O ATOM 152 CB ILE A 10 -2.603 9.084 -4.228 1.00 0.00 C ATOM 153 CG1 ILE A 10 -3.925 8.518 -4.828 1.00 0.00 C ATOM 154 CG2 ILE A 10 -2.256 10.492 -4.827 1.00 0.00 C ATOM 155 CD1 ILE A 10 -5.224 9.237 -4.369 1.00 0.00 C ATOM 0 H ILE A 10 -2.175 6.802 -5.917 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.488 8.647 -4.353 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.758 9.212 -3.157 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.864 8.572 -5.915 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -4.001 7.463 -4.566 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -3.096 11.170 -4.674 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.372 10.891 -4.330 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.059 10.395 -5.895 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -6.086 8.768 -4.843 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -5.319 9.161 -3.286 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -5.179 10.288 -4.656 1.00 0.00 H new ATOM 167 N SER A 11 -0.493 7.373 -2.273 1.00 0.00 N ATOM 168 CA SER A 11 -0.289 6.461 -1.146 1.00 0.00 C ATOM 169 C SER A 11 -1.615 6.227 -0.473 1.00 0.00 C ATOM 170 O SER A 11 -1.809 5.132 0.029 1.00 0.00 O ATOM 171 CB SER A 11 0.748 7.004 -0.121 1.00 0.00 C ATOM 172 OG SER A 11 0.383 8.307 0.364 1.00 0.00 O ATOM 0 H SER A 11 0.014 8.255 -2.207 1.00 0.00 H new ATOM 0 HA SER A 11 0.116 5.525 -1.531 1.00 0.00 H new ATOM 0 HB2 SER A 11 0.827 6.312 0.718 1.00 0.00 H new ATOM 0 HB3 SER A 11 1.731 7.052 -0.589 1.00 0.00 H new ATOM 0 HG SER A 11 1.055 8.617 1.007 1.00 0.00 H new ATOM 178 N ARG A 12 -2.554 7.201 -0.452 1.00 0.00 N ATOM 179 CA ARG A 12 -3.855 6.937 0.165 1.00 0.00 C ATOM 180 C ARG A 12 -4.616 5.872 -0.601 1.00 0.00 C ATOM 181 O ARG A 12 -5.277 5.075 0.047 1.00 0.00 O ATOM 182 CB ARG A 12 -4.675 8.259 0.242 1.00 0.00 C ATOM 183 CG ARG A 12 -6.068 8.138 0.927 1.00 0.00 C ATOM 184 CD ARG A 12 -5.990 7.668 2.405 1.00 0.00 C ATOM 185 NE ARG A 12 -7.317 7.657 3.025 1.00 0.00 N ATOM 186 CZ ARG A 12 -7.903 8.715 3.535 1.00 0.00 C ATOM 187 NH1 ARG A 12 -7.407 9.929 3.535 1.00 0.00 N ATOM 188 NH2 ARG A 12 -9.073 8.495 4.076 1.00 0.00 N ATOM 0 H ARG A 12 -2.436 8.137 -0.840 1.00 0.00 H new ATOM 0 HA ARG A 12 -3.694 6.561 1.175 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -4.087 9.002 0.781 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -4.818 8.638 -0.770 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -6.569 9.105 0.887 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -6.683 7.437 0.362 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -5.556 6.669 2.450 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -5.329 8.329 2.966 1.00 0.00 H new ATOM 0 HE ARG A 12 -7.818 6.769 3.063 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -6.495 10.107 3.115 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -7.933 10.695 3.955 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -9.464 7.553 4.079 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -9.594 9.265 4.495 1.00 0.00 H new ATOM 202 N GLN A 13 -4.563 5.805 -1.954 1.00 0.00 N ATOM 203 CA GLN A 13 -5.370 4.804 -2.661 1.00 0.00 C ATOM 204 C GLN A 13 -4.831 3.407 -2.470 1.00 0.00 C ATOM 205 O GLN A 13 -5.644 2.504 -2.595 1.00 0.00 O ATOM 206 CB GLN A 13 -5.631 5.027 -4.182 1.00 0.00 C ATOM 207 CG GLN A 13 -4.463 4.541 -5.090 1.00 0.00 C ATOM 208 CD GLN A 13 -4.657 4.957 -6.528 1.00 0.00 C ATOM 209 OE1 GLN A 13 -3.898 5.791 -7.000 1.00 0.00 O ATOM 210 NE2 GLN A 13 -5.652 4.400 -7.248 1.00 0.00 N ATOM 0 H GLN A 13 -3.994 6.408 -2.548 1.00 0.00 H new ATOM 0 HA GLN A 13 -6.339 4.935 -2.180 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -6.544 4.504 -4.467 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -5.803 6.088 -4.361 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -3.522 4.946 -4.719 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -4.387 3.455 -5.033 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -6.265 3.707 -6.819 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -5.791 4.672 -8.221 1.00 0.00 H new ATOM 219 N CYS A 14 -3.519 3.183 -2.197 1.00 0.00 N ATOM 220 CA CYS A 14 -3.118 1.828 -1.757 1.00 0.00 C ATOM 221 C CYS A 14 -3.302 1.604 -0.262 1.00 0.00 C ATOM 222 O CYS A 14 -3.310 0.460 0.174 1.00 0.00 O ATOM 223 CB CYS A 14 -1.654 1.461 -2.077 1.00 0.00 C ATOM 224 SG CYS A 14 -1.336 1.323 -3.854 1.00 0.00 S ATOM 0 H CYS A 14 -2.770 3.872 -2.267 1.00 0.00 H new ATOM 0 HA CYS A 14 -3.789 1.189 -2.331 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.994 2.217 -1.652 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.408 0.515 -1.594 1.00 0.00 H new ATOM 229 N LEU A 15 -3.434 2.669 0.563 1.00 0.00 N ATOM 230 CA LEU A 15 -3.656 2.489 1.992 1.00 0.00 C ATOM 231 C LEU A 15 -5.026 1.871 2.180 1.00 0.00 C ATOM 232 O LEU A 15 -5.126 0.987 3.016 1.00 0.00 O ATOM 233 CB LEU A 15 -3.485 3.847 2.733 1.00 0.00 C ATOM 234 CG LEU A 15 -3.902 3.854 4.227 1.00 0.00 C ATOM 235 CD1 LEU A 15 -3.170 2.767 5.061 1.00 0.00 C ATOM 236 CD2 LEU A 15 -3.628 5.247 4.859 1.00 0.00 C ATOM 0 H LEU A 15 -3.390 3.641 0.258 1.00 0.00 H new ATOM 0 HA LEU A 15 -2.919 1.815 2.428 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.440 4.148 2.665 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -4.069 4.603 2.208 1.00 0.00 H new ATOM 0 HG LEU A 15 -4.969 3.630 4.250 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -3.502 2.819 6.098 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -3.400 1.781 4.656 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -2.094 2.936 5.015 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -3.926 5.236 5.907 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -2.565 5.477 4.786 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -4.201 6.007 4.327 1.00 0.00 H new ATOM 248 N GLU A 16 -6.095 2.266 1.446 1.00 0.00 N ATOM 249 CA GLU A 16 -7.399 1.624 1.676 1.00 0.00 C ATOM 250 C GLU A 16 -7.336 0.106 1.544 1.00 0.00 C ATOM 251 O GLU A 16 -7.612 -0.540 2.542 1.00 0.00 O ATOM 252 CB GLU A 16 -8.608 2.175 0.858 1.00 0.00 C ATOM 253 CG GLU A 16 -9.102 3.574 1.323 1.00 0.00 C ATOM 254 CD GLU A 16 -8.020 4.611 1.195 1.00 0.00 C ATOM 255 OE1 GLU A 16 -7.230 4.759 2.166 1.00 0.00 O ATOM 256 OE2 GLU A 16 -7.951 5.279 0.128 1.00 0.00 O ATOM 0 H GLU A 16 -6.080 2.989 0.727 1.00 0.00 H new ATOM 0 HA GLU A 16 -7.605 1.902 2.710 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -8.326 2.232 -0.193 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -9.434 1.467 0.929 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -9.965 3.872 0.728 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -9.433 3.518 2.360 1.00 0.00 H new ATOM 263 N PRO A 17 -7.006 -0.558 0.407 1.00 0.00 N ATOM 264 CA PRO A 17 -7.061 -2.016 0.376 1.00 0.00 C ATOM 265 C PRO A 17 -6.057 -2.621 1.327 1.00 0.00 C ATOM 266 O PRO A 17 -6.330 -3.699 1.833 1.00 0.00 O ATOM 267 CB PRO A 17 -6.757 -2.295 -1.118 1.00 0.00 C ATOM 268 CG PRO A 17 -5.929 -1.070 -1.567 1.00 0.00 C ATOM 269 CD PRO A 17 -6.599 0.109 -0.819 1.00 0.00 C ATOM 0 HA PRO A 17 -8.004 -2.455 0.704 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -6.199 -3.222 -1.245 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -7.673 -2.392 -1.700 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -4.879 -1.173 -1.295 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -5.967 -0.934 -2.648 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.907 0.931 -0.635 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -7.445 0.522 -1.368 1.00 0.00 H new ATOM 277 N CYS A 18 -4.910 -1.964 1.613 1.00 0.00 N ATOM 278 CA CYS A 18 -3.996 -2.525 2.608 1.00 0.00 C ATOM 279 C CYS A 18 -4.687 -2.601 3.957 1.00 0.00 C ATOM 280 O CYS A 18 -4.474 -3.570 4.670 1.00 0.00 O ATOM 281 CB CYS A 18 -2.648 -1.749 2.619 1.00 0.00 C ATOM 282 SG CYS A 18 -1.790 -2.101 1.046 1.00 0.00 S ATOM 0 H CYS A 18 -4.613 -1.086 1.187 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.733 -3.549 2.342 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.824 -0.679 2.727 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.036 -2.059 3.466 1.00 0.00 H new ATOM 287 N LYS A 19 -5.541 -1.637 4.368 1.00 0.00 N ATOM 288 CA LYS A 19 -6.292 -1.813 5.615 1.00 0.00 C ATOM 289 C LYS A 19 -7.268 -2.960 5.463 1.00 0.00 C ATOM 290 O LYS A 19 -7.356 -3.769 6.373 1.00 0.00 O ATOM 291 CB LYS A 19 -7.090 -0.545 6.043 1.00 0.00 C ATOM 292 CG LYS A 19 -6.187 0.497 6.757 1.00 0.00 C ATOM 293 CD LYS A 19 -6.993 1.774 7.123 1.00 0.00 C ATOM 294 CE LYS A 19 -6.248 2.704 8.122 1.00 0.00 C ATOM 295 NZ LYS A 19 -6.168 2.146 9.488 1.00 0.00 N ATOM 0 H LYS A 19 -5.719 -0.764 3.872 1.00 0.00 H new ATOM 0 HA LYS A 19 -5.553 -2.015 6.390 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -7.545 -0.089 5.164 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -7.903 -0.836 6.708 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -5.764 0.058 7.661 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -5.351 0.763 6.110 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -7.212 2.331 6.212 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -7.950 1.480 7.555 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -5.239 2.889 7.753 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -6.756 3.668 8.159 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -5.661 2.812 10.106 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -7.128 1.994 9.857 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -5.659 1.240 9.463 1.00 0.00 H new ATOM 309 N LYS A 20 -8.015 -3.046 4.337 1.00 0.00 N ATOM 310 CA LYS A 20 -9.025 -4.099 4.216 1.00 0.00 C ATOM 311 C LYS A 20 -8.387 -5.447 4.478 1.00 0.00 C ATOM 312 O LYS A 20 -8.959 -6.238 5.212 1.00 0.00 O ATOM 313 CB LYS A 20 -9.742 -4.126 2.834 1.00 0.00 C ATOM 314 CG LYS A 20 -10.655 -2.886 2.608 1.00 0.00 C ATOM 315 CD LYS A 20 -11.281 -2.817 1.184 1.00 0.00 C ATOM 316 CE LYS A 20 -12.174 -4.030 0.800 1.00 0.00 C ATOM 317 NZ LYS A 20 -13.294 -4.243 1.739 1.00 0.00 N ATOM 0 H LYS A 20 -7.937 -2.422 3.534 1.00 0.00 H new ATOM 0 HA LYS A 20 -9.791 -3.877 4.959 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -8.994 -4.171 2.042 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -10.342 -5.033 2.758 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -11.456 -2.897 3.347 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -10.073 -1.981 2.783 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -11.877 -1.908 1.109 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -10.477 -2.731 0.453 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -12.572 -3.878 -0.203 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -11.560 -4.930 0.766 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -13.853 -5.064 1.432 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -12.919 -4.417 2.693 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -13.900 -3.398 1.754 1.00 0.00 H new ATOM 331 N ALA A 21 -7.199 -5.726 3.895 1.00 0.00 N ATOM 332 CA ALA A 21 -6.545 -7.010 4.144 1.00 0.00 C ATOM 333 C ALA A 21 -6.170 -7.130 5.607 1.00 0.00 C ATOM 334 O ALA A 21 -6.521 -8.126 6.220 1.00 0.00 O ATOM 335 CB ALA A 21 -5.281 -7.185 3.262 1.00 0.00 C ATOM 0 H ALA A 21 -6.695 -5.096 3.271 1.00 0.00 H new ATOM 0 HA ALA A 21 -7.252 -7.798 3.884 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.821 -8.150 3.473 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -5.562 -7.140 2.210 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.571 -6.388 3.482 1.00 0.00 H new ATOM 341 N GLY A 22 -5.460 -6.122 6.170 1.00 0.00 N ATOM 342 CA GLY A 22 -5.055 -6.156 7.580 1.00 0.00 C ATOM 343 C GLY A 22 -3.581 -5.838 7.723 1.00 0.00 C ATOM 344 O GLY A 22 -2.827 -6.646 8.249 1.00 0.00 O ATOM 0 H GLY A 22 -5.162 -5.286 5.667 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -5.644 -5.437 8.150 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -5.262 -7.141 7.999 1.00 0.00 H new ATOM 348 N MET A 23 -3.166 -4.642 7.242 1.00 0.00 N ATOM 349 CA MET A 23 -1.751 -4.295 7.192 1.00 0.00 C ATOM 350 C MET A 23 -1.466 -3.217 8.202 1.00 0.00 C ATOM 351 O MET A 23 -2.304 -2.344 8.365 1.00 0.00 O ATOM 352 CB MET A 23 -1.370 -3.797 5.775 1.00 0.00 C ATOM 353 CG MET A 23 -1.674 -4.871 4.694 1.00 0.00 C ATOM 354 SD MET A 23 -0.484 -6.242 4.816 1.00 0.00 S ATOM 355 CE MET A 23 -1.595 -7.672 4.610 1.00 0.00 C ATOM 0 H MET A 23 -3.793 -3.918 6.890 1.00 0.00 H new ATOM 0 HA MET A 23 -1.159 -5.180 7.423 1.00 0.00 H new ATOM 0 HB2 MET A 23 -1.921 -2.885 5.548 1.00 0.00 H new ATOM 0 HB3 MET A 23 -0.310 -3.544 5.750 1.00 0.00 H new ATOM 0 HG2 MET A 23 -2.689 -5.248 4.821 1.00 0.00 H new ATOM 0 HG3 MET A 23 -1.623 -4.423 3.702 1.00 0.00 H new ATOM 0 HE1 MET A 23 -1.015 -8.594 4.661 1.00 0.00 H new ATOM 0 HE2 MET A 23 -2.342 -7.669 5.403 1.00 0.00 H new ATOM 0 HE3 MET A 23 -2.093 -7.610 3.642 1.00 0.00 H new ATOM 365 N ARG A 24 -0.294 -3.252 8.876 1.00 0.00 N ATOM 366 CA ARG A 24 0.038 -2.167 9.785 1.00 0.00 C ATOM 367 C ARG A 24 0.453 -0.982 8.947 1.00 0.00 C ATOM 368 O ARG A 24 0.080 0.117 9.330 1.00 0.00 O ATOM 369 CB ARG A 24 1.190 -2.548 10.751 1.00 0.00 C ATOM 370 CG ARG A 24 1.438 -1.469 11.840 1.00 0.00 C ATOM 371 CD ARG A 24 2.593 -1.869 12.802 1.00 0.00 C ATOM 372 NE ARG A 24 2.166 -2.871 13.781 1.00 0.00 N ATOM 373 CZ ARG A 24 1.507 -2.583 14.880 1.00 0.00 C ATOM 374 NH1 ARG A 24 1.076 -1.390 15.218 1.00 0.00 N ATOM 375 NH2 ARG A 24 1.283 -3.593 15.678 1.00 0.00 N ATOM 0 H ARG A 24 0.403 -3.993 8.804 1.00 0.00 H new ATOM 0 HA ARG A 24 -0.833 -1.939 10.400 1.00 0.00 H new ATOM 0 HB2 ARG A 24 0.956 -3.498 11.232 1.00 0.00 H new ATOM 0 HB3 ARG A 24 2.105 -2.698 10.178 1.00 0.00 H new ATOM 0 HG2 ARG A 24 1.677 -0.519 11.362 1.00 0.00 H new ATOM 0 HG3 ARG A 24 0.524 -1.316 12.414 1.00 0.00 H new ATOM 0 HD2 ARG A 24 3.429 -2.261 12.222 1.00 0.00 H new ATOM 0 HD3 ARG A 24 2.954 -0.983 13.324 1.00 0.00 H new ATOM 0 HE ARG A 24 2.393 -3.849 13.599 1.00 0.00 H new ATOM 0 HH11 ARG A 24 1.246 -0.593 14.604 1.00 0.00 H new ATOM 0 HH12 ARG A 24 0.571 -1.260 16.095 1.00 0.00 H new ATOM 0 HH21 ARG A 24 1.614 -4.524 15.427 1.00 0.00 H new ATOM 0 HH22 ARG A 24 0.777 -3.450 16.552 1.00 0.00 H new ATOM 389 N PHE A 25 1.213 -1.176 7.833 1.00 0.00 N ATOM 390 CA PHE A 25 1.714 -0.022 7.076 1.00 0.00 C ATOM 391 C PHE A 25 1.138 0.020 5.679 1.00 0.00 C ATOM 392 O PHE A 25 0.859 -1.043 5.143 1.00 0.00 O ATOM 393 CB PHE A 25 3.260 -0.018 6.913 1.00 0.00 C ATOM 394 CG PHE A 25 4.064 -0.162 8.216 1.00 0.00 C ATOM 395 CD1 PHE A 25 3.593 0.307 9.450 1.00 0.00 C ATOM 396 CD2 PHE A 25 5.321 -0.779 8.176 1.00 0.00 C ATOM 397 CE1 PHE A 25 4.292 0.031 10.624 1.00 0.00 C ATOM 398 CE2 PHE A 25 6.013 -1.080 9.351 1.00 0.00 C ATOM 399 CZ PHE A 25 5.490 -0.690 10.586 1.00 0.00 C ATOM 0 H PHE A 25 1.477 -2.088 7.460 1.00 0.00 H new ATOM 0 HA PHE A 25 1.403 0.842 7.663 1.00 0.00 H new ATOM 0 HB2 PHE A 25 3.539 -0.831 6.243 1.00 0.00 H new ATOM 0 HB3 PHE A 25 3.554 0.912 6.426 1.00 0.00 H new ATOM 0 HD1 PHE A 25 2.682 0.886 9.492 1.00 0.00 H new ATOM 0 HD2 PHE A 25 5.762 -1.026 7.221 1.00 0.00 H new ATOM 0 HE1 PHE A 25 3.905 0.377 11.571 1.00 0.00 H new ATOM 0 HE2 PHE A 25 6.951 -1.613 9.305 1.00 0.00 H new ATOM 0 HZ PHE A 25 6.005 -0.942 11.501 1.00 0.00 H new ATOM 409 N GLY A 26 1.004 1.241 5.098 1.00 0.00 N ATOM 410 CA GLY A 26 0.518 1.410 3.730 1.00 0.00 C ATOM 411 C GLY A 26 1.376 2.469 3.075 1.00 0.00 C ATOM 412 O GLY A 26 1.107 3.636 3.311 1.00 0.00 O ATOM 0 H GLY A 26 1.230 2.117 5.569 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.581 0.471 3.181 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.530 1.710 3.729 1.00 0.00 H new ATOM 416 N LYS A 27 2.416 2.088 2.294 1.00 0.00 N ATOM 417 CA LYS A 27 3.330 3.072 1.707 1.00 0.00 C ATOM 418 C LYS A 27 3.343 2.811 0.220 1.00 0.00 C ATOM 419 O LYS A 27 3.491 1.646 -0.104 1.00 0.00 O ATOM 420 CB LYS A 27 4.754 2.824 2.287 1.00 0.00 C ATOM 421 CG LYS A 27 5.889 3.688 1.657 1.00 0.00 C ATOM 422 CD LYS A 27 6.299 4.934 2.493 1.00 0.00 C ATOM 423 CE LYS A 27 5.149 5.952 2.705 1.00 0.00 C ATOM 424 NZ LYS A 27 5.657 7.154 3.400 1.00 0.00 N ATOM 0 H LYS A 27 2.633 1.118 2.064 1.00 0.00 H new ATOM 0 HA LYS A 27 3.025 4.096 1.923 1.00 0.00 H new ATOM 0 HB2 LYS A 27 4.729 3.013 3.360 1.00 0.00 H new ATOM 0 HB3 LYS A 27 5.004 1.772 2.154 1.00 0.00 H new ATOM 0 HG2 LYS A 27 6.768 3.059 1.513 1.00 0.00 H new ATOM 0 HG3 LYS A 27 5.569 4.020 0.669 1.00 0.00 H new ATOM 0 HD2 LYS A 27 6.663 4.603 3.466 1.00 0.00 H new ATOM 0 HD3 LYS A 27 7.129 5.436 1.996 1.00 0.00 H new ATOM 0 HE2 LYS A 27 4.719 6.233 1.743 1.00 0.00 H new ATOM 0 HE3 LYS A 27 4.351 5.494 3.289 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 4.879 7.830 3.538 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 6.046 6.882 4.325 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 6.403 7.597 2.827 1.00 0.00 H new ATOM 438 N CYS A 28 3.213 3.827 -0.676 1.00 0.00 N ATOM 439 CA CYS A 28 3.460 3.600 -2.100 1.00 0.00 C ATOM 440 C CYS A 28 4.726 4.349 -2.427 1.00 0.00 C ATOM 441 O CYS A 28 4.915 5.420 -1.874 1.00 0.00 O ATOM 442 CB CYS A 28 2.382 4.060 -3.123 1.00 0.00 C ATOM 443 SG CYS A 28 2.843 3.318 -4.741 1.00 0.00 S ATOM 0 H CYS A 28 2.945 4.781 -0.433 1.00 0.00 H new ATOM 0 HA CYS A 28 3.485 2.516 -2.213 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.390 3.731 -2.815 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.351 5.147 -3.190 1.00 0.00 H new ATOM 448 N MET A 29 5.566 3.799 -3.330 1.00 0.00 N ATOM 449 CA MET A 29 6.716 4.529 -3.836 1.00 0.00 C ATOM 450 C MET A 29 6.395 4.733 -5.296 1.00 0.00 C ATOM 451 O MET A 29 5.926 3.773 -5.886 1.00 0.00 O ATOM 452 CB MET A 29 7.991 3.678 -3.637 1.00 0.00 C ATOM 453 CG MET A 29 8.295 3.449 -2.131 1.00 0.00 C ATOM 454 SD MET A 29 8.646 5.003 -1.240 1.00 0.00 S ATOM 455 CE MET A 29 10.286 5.457 -1.890 1.00 0.00 C ATOM 0 H MET A 29 5.459 2.859 -3.712 1.00 0.00 H new ATOM 0 HA MET A 29 6.901 5.476 -3.329 1.00 0.00 H new ATOM 0 HB2 MET A 29 7.869 2.716 -4.135 1.00 0.00 H new ATOM 0 HB3 MET A 29 8.839 4.175 -4.109 1.00 0.00 H new ATOM 0 HG2 MET A 29 7.445 2.951 -1.664 1.00 0.00 H new ATOM 0 HG3 MET A 29 9.149 2.779 -2.035 1.00 0.00 H new ATOM 0 HE1 MET A 29 10.655 6.337 -1.364 1.00 0.00 H new ATOM 0 HE2 MET A 29 10.979 4.629 -1.741 1.00 0.00 H new ATOM 0 HE3 MET A 29 10.207 5.677 -2.955 1.00 0.00 H new ATOM 465 N ASN A 30 6.610 5.946 -5.857 1.00 0.00 N ATOM 466 CA ASN A 30 6.079 6.270 -7.180 1.00 0.00 C ATOM 467 C ASN A 30 6.260 5.124 -8.150 1.00 0.00 C ATOM 468 O ASN A 30 7.302 5.046 -8.782 1.00 0.00 O ATOM 469 CB ASN A 30 6.756 7.556 -7.730 1.00 0.00 C ATOM 470 CG ASN A 30 6.246 7.926 -9.105 1.00 0.00 C ATOM 471 OD1 ASN A 30 5.155 7.512 -9.466 1.00 0.00 O ATOM 472 ND2 ASN A 30 7.007 8.713 -9.900 1.00 0.00 N ATOM 0 H ASN A 30 7.139 6.697 -5.415 1.00 0.00 H new ATOM 0 HA ASN A 30 5.009 6.447 -7.075 1.00 0.00 H new ATOM 0 HB2 ASN A 30 6.575 8.382 -7.043 1.00 0.00 H new ATOM 0 HB3 ASN A 30 7.835 7.407 -7.772 1.00 0.00 H new ATOM 0 HD21 ASN A 30 6.673 8.975 -10.828 1.00 0.00 H new ATOM 0 HD22 ASN A 30 7.914 9.044 -9.572 1.00 0.00 H new ATOM 479 N GLY A 31 5.253 4.225 -8.273 1.00 0.00 N ATOM 480 CA GLY A 31 5.379 3.083 -9.168 1.00 0.00 C ATOM 481 C GLY A 31 4.660 1.889 -8.586 1.00 0.00 C ATOM 482 O GLY A 31 3.659 1.487 -9.159 1.00 0.00 O ATOM 0 H GLY A 31 4.368 4.278 -7.769 1.00 0.00 H new ATOM 0 HA2 GLY A 31 4.962 3.328 -10.145 1.00 0.00 H new ATOM 0 HA3 GLY A 31 6.432 2.845 -9.321 1.00 0.00 H new ATOM 486 N LYS A 32 5.147 1.324 -7.455 1.00 0.00 N ATOM 487 CA LYS A 32 4.619 0.054 -6.943 1.00 0.00 C ATOM 488 C LYS A 32 4.171 0.215 -5.511 1.00 0.00 C ATOM 489 O LYS A 32 4.687 1.123 -4.878 1.00 0.00 O ATOM 490 CB LYS A 32 5.770 -0.981 -6.991 1.00 0.00 C ATOM 491 CG LYS A 32 6.329 -1.169 -8.430 1.00 0.00 C ATOM 492 CD LYS A 32 7.713 -1.881 -8.446 1.00 0.00 C ATOM 493 CE LYS A 32 8.935 -0.935 -8.248 1.00 0.00 C ATOM 494 NZ LYS A 32 9.049 -0.314 -6.914 1.00 0.00 N ATOM 0 H LYS A 32 5.895 1.728 -6.892 1.00 0.00 H new ATOM 0 HA LYS A 32 3.768 -0.267 -7.544 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.574 -0.659 -6.330 1.00 0.00 H new ATOM 0 HB3 LYS A 32 5.411 -1.939 -6.614 1.00 0.00 H new ATOM 0 HG2 LYS A 32 5.619 -1.750 -9.019 1.00 0.00 H new ATOM 0 HG3 LYS A 32 6.420 -0.195 -8.911 1.00 0.00 H new ATOM 0 HD2 LYS A 32 7.726 -2.638 -7.662 1.00 0.00 H new ATOM 0 HD3 LYS A 32 7.826 -2.404 -9.396 1.00 0.00 H new ATOM 0 HE2 LYS A 32 9.846 -1.501 -8.445 1.00 0.00 H new ATOM 0 HE3 LYS A 32 8.884 -0.143 -8.995 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 10.013 0.052 -6.783 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 8.368 0.468 -6.836 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 8.846 -1.024 -6.182 1.00 0.00 H new ATOM 508 N CYS A 33 3.246 -0.635 -4.991 1.00 0.00 N ATOM 509 CA CYS A 33 2.756 -0.461 -3.621 1.00 0.00 C ATOM 510 C CYS A 33 3.385 -1.461 -2.678 1.00 0.00 C ATOM 511 O CYS A 33 3.591 -2.600 -3.069 1.00 0.00 O ATOM 512 CB CYS A 33 1.203 -0.415 -3.512 1.00 0.00 C ATOM 513 SG CYS A 33 0.691 1.293 -3.900 1.00 0.00 S ATOM 0 H CYS A 33 2.841 -1.424 -5.494 1.00 0.00 H new ATOM 0 HA CYS A 33 3.081 0.529 -3.303 1.00 0.00 H new ATOM 0 HB2 CYS A 33 0.747 -1.121 -4.206 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.878 -0.697 -2.510 1.00 0.00 H new ATOM 518 N HIS A 34 3.704 -1.017 -1.434 1.00 0.00 N ATOM 519 CA HIS A 34 4.455 -1.833 -0.483 1.00 0.00 C ATOM 520 C HIS A 34 3.756 -1.724 0.853 1.00 0.00 C ATOM 521 O HIS A 34 3.905 -0.703 1.507 1.00 0.00 O ATOM 522 CB HIS A 34 5.901 -1.260 -0.449 1.00 0.00 C ATOM 523 CG HIS A 34 6.376 -1.246 -1.879 1.00 0.00 C ATOM 524 ND1 HIS A 34 6.607 -2.343 -2.560 1.00 0.00 N ATOM 525 CD2 HIS A 34 6.601 -0.167 -2.652 1.00 0.00 C ATOM 526 CE1 HIS A 34 6.970 -2.042 -3.764 1.00 0.00 C ATOM 527 NE2 HIS A 34 6.995 -0.794 -3.885 1.00 0.00 N ATOM 0 H HIS A 34 3.446 -0.096 -1.080 1.00 0.00 H new ATOM 0 HA HIS A 34 4.505 -2.888 -0.752 1.00 0.00 H new ATOM 0 HB2 HIS A 34 5.913 -0.256 -0.024 1.00 0.00 H new ATOM 0 HB3 HIS A 34 6.551 -1.877 0.172 1.00 0.00 H new ATOM 0 HD1 HIS A 34 6.514 -3.291 -2.195 1.00 0.00 H new ATOM 0 HD2 HIS A 34 6.510 0.882 -2.412 1.00 0.00 H new ATOM 0 HE1 HIS A 34 7.213 -2.752 -4.541 1.00 0.00 H new ATOM 535 N CYS A 35 2.981 -2.755 1.268 1.00 0.00 N ATOM 536 CA CYS A 35 2.325 -2.722 2.575 1.00 0.00 C ATOM 537 C CYS A 35 2.968 -3.752 3.471 1.00 0.00 C ATOM 538 O CYS A 35 3.744 -4.538 2.951 1.00 0.00 O ATOM 539 CB CYS A 35 0.805 -2.947 2.377 1.00 0.00 C ATOM 540 SG CYS A 35 0.137 -1.559 1.395 1.00 0.00 S ATOM 0 H CYS A 35 2.804 -3.598 0.722 1.00 0.00 H new ATOM 0 HA CYS A 35 2.446 -1.754 3.062 1.00 0.00 H new ATOM 0 HB2 CYS A 35 0.625 -3.893 1.866 1.00 0.00 H new ATOM 0 HB3 CYS A 35 0.302 -3.005 3.342 1.00 0.00 H new ATOM 545 N THR A 36 2.686 -3.755 4.801 1.00 0.00 N ATOM 546 CA THR A 36 3.311 -4.738 5.695 1.00 0.00 C ATOM 547 C THR A 36 2.292 -5.269 6.681 1.00 0.00 C ATOM 548 O THR A 36 1.502 -4.444 7.117 1.00 0.00 O ATOM 549 CB THR A 36 4.516 -4.111 6.449 1.00 0.00 C ATOM 550 OG1 THR A 36 4.073 -3.099 7.367 1.00 0.00 O ATOM 551 CG2 THR A 36 5.519 -3.472 5.455 1.00 0.00 C ATOM 0 H THR A 36 2.048 -3.104 5.258 1.00 0.00 H new ATOM 0 HA THR A 36 3.681 -5.566 5.090 1.00 0.00 H new ATOM 0 HB THR A 36 5.008 -4.914 6.998 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.734 -2.376 7.401 1.00 0.00 H new ATOM 0 HG21 THR A 36 6.353 -3.040 6.007 1.00 0.00 H new ATOM 0 HG22 THR A 36 5.892 -4.236 4.773 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.018 -2.690 4.885 1.00 0.00 H new ATOM 559 N PRO A 37 2.267 -6.582 7.053 1.00 0.00 N ATOM 560 CA PRO A 37 1.160 -7.118 7.833 1.00 0.00 C ATOM 561 C PRO A 37 1.191 -6.640 9.261 1.00 0.00 C ATOM 562 O PRO A 37 2.274 -6.345 9.740 1.00 0.00 O ATOM 563 CB PRO A 37 1.446 -8.637 7.746 1.00 0.00 C ATOM 564 CG PRO A 37 2.984 -8.702 7.638 1.00 0.00 C ATOM 565 CD PRO A 37 3.315 -7.528 6.687 1.00 0.00 C ATOM 0 HA PRO A 37 0.177 -6.817 7.470 1.00 0.00 H new ATOM 0 HB2 PRO A 37 1.082 -9.166 8.627 1.00 0.00 H new ATOM 0 HB3 PRO A 37 0.962 -9.089 6.880 1.00 0.00 H new ATOM 0 HG2 PRO A 37 3.462 -8.581 8.610 1.00 0.00 H new ATOM 0 HG3 PRO A 37 3.320 -9.657 7.233 1.00 0.00 H new ATOM 0 HD2 PRO A 37 4.314 -7.126 6.858 1.00 0.00 H new ATOM 0 HD3 PRO A 37 3.263 -7.818 5.638 1.00 0.00 H new ATOM 573 N LYS A 38 0.026 -6.577 9.953 1.00 0.00 N ATOM 574 CA LYS A 38 0.051 -6.311 11.393 1.00 0.00 C ATOM 575 C LYS A 38 0.184 -7.640 12.087 1.00 0.00 C ATOM 576 O LYS A 38 0.117 -8.689 11.468 1.00 0.00 O ATOM 577 CB LYS A 38 -1.231 -5.556 11.847 1.00 0.00 C ATOM 578 CG LYS A 38 -1.121 -4.881 13.248 1.00 0.00 C ATOM 579 CD LYS A 38 -0.765 -5.827 14.430 1.00 0.00 C ATOM 580 CE LYS A 38 -1.792 -6.965 14.682 1.00 0.00 C ATOM 581 NZ LYS A 38 -3.129 -6.454 15.045 1.00 0.00 N ATOM 582 OXT LYS A 38 0.379 -7.672 13.403 1.00 0.00 O ATOM 0 H LYS A 38 -0.902 -6.702 9.548 1.00 0.00 H new ATOM 0 HA LYS A 38 0.891 -5.665 11.650 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -1.469 -4.792 11.107 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -2.065 -6.257 11.860 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -0.365 -4.097 13.194 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -2.070 -4.394 13.471 1.00 0.00 H new ATOM 0 HD2 LYS A 38 0.211 -6.273 14.240 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -0.672 -5.232 15.339 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -1.873 -7.581 13.786 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -1.425 -7.610 15.480 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -3.775 -7.253 15.202 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -3.060 -5.888 15.915 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -3.495 -5.860 14.274 1.00 0.00 H new TER 596 LYS A 38