USER MOD reduce.3.24.130724 H: found=0, std=0, add=277, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 277 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ASP N :NH3+ 141:sc= 0.0392 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 170:sc= -0.0104 USER MOD Single : A 24 ASN : amide:sc= -0.166 K(o=-0.17,f=-1.6) USER MOD Single : A 25 SER OG : rot 120:sc= 0.00161 USER MOD Single : A 29 ASN : amide:sc= -0.327 K(o=-0.33,f=-1.5!) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 SER OG : rot 76:sc= 0.151 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.127 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 11.085 -2.329 13.592 1.00 1.00 N ATOM 2 CA ASP A 1 10.513 -1.584 12.459 1.00 1.00 C ATOM 3 C ASP A 1 9.152 -1.054 12.865 1.00 1.00 C ATOM 4 O ASP A 1 8.379 -1.753 13.528 1.00 1.00 O ATOM 5 CB ASP A 1 10.418 -2.413 11.172 1.00 1.00 C ATOM 6 CG ASP A 1 11.790 -2.733 10.596 1.00 1.00 C ATOM 7 OD1 ASP A 1 12.750 -1.951 10.812 1.00 1.00 O ATOM 8 OD2 ASP A 1 11.961 -3.805 9.981 1.00 1.00 O ATOM 0 H1 ASP A 1 11.578 -3.174 13.239 1.00 1.00 H new ATOM 0 H2 ASP A 1 11.759 -1.722 14.102 1.00 1.00 H new ATOM 0 H3 ASP A 1 10.323 -2.618 14.238 1.00 1.00 H new ATOM 0 HA ASP A 1 11.188 -0.761 12.224 1.00 1.00 H new ATOM 0 HB2 ASP A 1 9.886 -3.342 11.378 1.00 1.00 H new ATOM 0 HB3 ASP A 1 9.833 -1.867 10.432 1.00 1.00 H new ATOM 15 N GLU A 2 8.856 0.186 12.485 1.00 1.00 N ATOM 16 CA GLU A 2 7.646 0.917 12.866 1.00 1.00 C ATOM 17 C GLU A 2 7.325 1.924 11.754 1.00 1.00 C ATOM 18 O GLU A 2 7.076 3.111 11.969 1.00 1.00 O ATOM 19 CB GLU A 2 7.835 1.534 14.270 1.00 1.00 C ATOM 20 CG GLU A 2 6.782 1.027 15.270 1.00 1.00 C ATOM 21 CD GLU A 2 5.373 1.599 15.064 1.00 1.00 C ATOM 22 OE1 GLU A 2 5.016 2.067 13.961 1.00 1.00 O ATOM 23 OE2 GLU A 2 4.597 1.617 16.048 1.00 1.00 O ATOM 0 H GLU A 2 9.472 0.731 11.882 1.00 1.00 H new ATOM 0 HA GLU A 2 6.778 0.264 12.956 1.00 1.00 H new ATOM 0 HB2 GLU A 2 8.832 1.294 14.640 1.00 1.00 H new ATOM 0 HB3 GLU A 2 7.775 2.620 14.200 1.00 1.00 H new ATOM 0 HG2 GLU A 2 6.731 -0.060 15.203 1.00 1.00 H new ATOM 0 HG3 GLU A 2 7.114 1.269 16.280 1.00 1.00 H new ATOM 30 N ALA A 3 7.405 1.446 10.516 1.00 1.00 N ATOM 31 CA ALA A 3 7.061 2.164 9.303 1.00 1.00 C ATOM 32 C ALA A 3 6.658 1.136 8.248 1.00 1.00 C ATOM 33 O ALA A 3 6.653 -0.070 8.515 1.00 1.00 O ATOM 34 CB ALA A 3 8.269 2.988 8.835 1.00 1.00 C ATOM 0 H ALA A 3 7.729 0.497 10.327 1.00 1.00 H new ATOM 0 HA ALA A 3 6.233 2.852 9.477 1.00 1.00 H new ATOM 0 HB1 ALA A 3 8.011 3.527 7.924 1.00 1.00 H new ATOM 0 HB2 ALA A 3 8.547 3.700 9.612 1.00 1.00 H new ATOM 0 HB3 ALA A 3 9.109 2.322 8.637 1.00 1.00 H new ATOM 40 N ILE A 4 6.344 1.599 7.045 1.00 1.00 N ATOM 41 CA ILE A 4 6.087 0.772 5.880 1.00 1.00 C ATOM 42 C ILE A 4 6.894 1.441 4.766 1.00 1.00 C ATOM 43 O ILE A 4 7.001 2.672 4.740 1.00 1.00 O ATOM 44 CB ILE A 4 4.567 0.666 5.582 1.00 1.00 C ATOM 45 CG1 ILE A 4 3.741 0.072 6.753 1.00 1.00 C ATOM 46 CG2 ILE A 4 4.346 -0.228 4.346 1.00 1.00 C ATOM 47 CD1 ILE A 4 3.233 1.094 7.781 1.00 1.00 C ATOM 0 H ILE A 4 6.259 2.597 6.850 1.00 1.00 H new ATOM 0 HA ILE A 4 6.391 -0.267 6.010 1.00 1.00 H new ATOM 0 HB ILE A 4 4.221 1.686 5.417 1.00 1.00 H new ATOM 0 HG12 ILE A 4 2.884 -0.459 6.339 1.00 1.00 H new ATOM 0 HG13 ILE A 4 4.354 -0.666 7.271 1.00 1.00 H new ATOM 0 HG21 ILE A 4 3.279 -0.302 4.137 1.00 1.00 H new ATOM 0 HG22 ILE A 4 4.855 0.208 3.486 1.00 1.00 H new ATOM 0 HG23 ILE A 4 4.748 -1.223 4.540 1.00 1.00 H new ATOM 0 HD11 ILE A 4 2.668 0.579 8.558 1.00 1.00 H new ATOM 0 HD12 ILE A 4 4.081 1.610 8.231 1.00 1.00 H new ATOM 0 HD13 ILE A 4 2.589 1.820 7.285 1.00 1.00 H new ATOM 59 N ARG A 5 7.489 0.654 3.868 1.00 1.00 N ATOM 60 CA ARG A 5 8.178 1.124 2.670 1.00 1.00 C ATOM 61 C ARG A 5 7.976 0.067 1.589 1.00 1.00 C ATOM 62 O ARG A 5 7.972 -1.114 1.935 1.00 1.00 O ATOM 63 CB ARG A 5 9.678 1.368 2.967 1.00 1.00 C ATOM 64 CG ARG A 5 10.158 2.795 2.646 1.00 1.00 C ATOM 65 CD ARG A 5 9.407 3.848 3.470 1.00 1.00 C ATOM 66 NE ARG A 5 9.995 5.192 3.391 1.00 1.00 N ATOM 67 CZ ARG A 5 9.527 6.266 4.041 1.00 1.00 C ATOM 68 NH1 ARG A 5 8.477 6.153 4.854 1.00 1.00 N ATOM 69 NH2 ARG A 5 10.128 7.439 3.902 1.00 1.00 N ATOM 0 H ARG A 5 7.504 -0.362 3.960 1.00 1.00 H new ATOM 0 HA ARG A 5 7.773 2.078 2.332 1.00 1.00 H new ATOM 0 HB2 ARG A 5 9.867 1.161 4.020 1.00 1.00 H new ATOM 0 HB3 ARG A 5 10.272 0.658 2.391 1.00 1.00 H new ATOM 0 HG2 ARG A 5 11.227 2.872 2.845 1.00 1.00 H new ATOM 0 HG3 ARG A 5 10.016 2.996 1.584 1.00 1.00 H new ATOM 0 HD2 ARG A 5 8.373 3.893 3.129 1.00 1.00 H new ATOM 0 HD3 ARG A 5 9.385 3.532 4.513 1.00 1.00 H new ATOM 0 HE ARG A 5 10.817 5.316 2.800 1.00 1.00 H new ATOM 0 HH11 ARG A 5 8.027 5.247 4.983 1.00 1.00 H new ATOM 0 HH12 ARG A 5 8.123 6.973 5.347 1.00 1.00 H new ATOM 0 HH21 ARG A 5 10.947 7.524 3.300 1.00 1.00 H new ATOM 0 HH22 ARG A 5 9.772 8.257 4.397 1.00 1.00 H new ATOM 83 N CYS A 6 7.823 0.455 0.321 1.00 1.00 N ATOM 84 CA CYS A 6 7.677 -0.486 -0.790 1.00 1.00 C ATOM 85 C CYS A 6 8.950 -0.507 -1.640 1.00 1.00 C ATOM 86 O CYS A 6 9.585 0.528 -1.850 1.00 1.00 O ATOM 87 CB CYS A 6 6.430 -0.153 -1.622 1.00 1.00 C ATOM 88 SG CYS A 6 6.208 1.582 -2.120 1.00 1.00 S ATOM 0 H CYS A 6 7.797 1.434 0.036 1.00 1.00 H new ATOM 0 HA CYS A 6 7.535 -1.490 -0.389 1.00 1.00 H new ATOM 0 HB2 CYS A 6 6.452 -0.764 -2.524 1.00 1.00 H new ATOM 0 HB3 CYS A 6 5.552 -0.457 -1.052 1.00 1.00 H new ATOM 93 N THR A 7 9.315 -1.685 -2.152 1.00 1.00 N ATOM 94 CA THR A 7 10.506 -1.885 -2.978 1.00 1.00 C ATOM 95 C THR A 7 10.155 -1.711 -4.464 1.00 1.00 C ATOM 96 O THR A 7 11.035 -1.467 -5.295 1.00 1.00 O ATOM 97 CB THR A 7 11.139 -3.255 -2.630 1.00 1.00 C ATOM 98 OG1 THR A 7 12.404 -3.461 -3.232 1.00 1.00 O ATOM 99 CG2 THR A 7 10.271 -4.466 -2.996 1.00 1.00 C ATOM 0 H THR A 7 8.781 -2.541 -2.001 1.00 1.00 H new ATOM 0 HA THR A 7 11.261 -1.128 -2.766 1.00 1.00 H new ATOM 0 HB THR A 7 11.238 -3.194 -1.546 1.00 1.00 H new ATOM 0 HG1 THR A 7 12.750 -4.340 -2.973 1.00 1.00 H new ATOM 0 HG21 THR A 7 10.790 -5.383 -2.718 1.00 1.00 H new ATOM 0 HG22 THR A 7 9.323 -4.409 -2.461 1.00 1.00 H new ATOM 0 HG23 THR A 7 10.082 -4.467 -4.070 1.00 1.00 H new ATOM 107 N GLY A 8 8.872 -1.806 -4.813 1.00 1.00 N ATOM 108 CA GLY A 8 8.317 -1.542 -6.130 1.00 1.00 C ATOM 109 C GLY A 8 7.059 -0.699 -5.953 1.00 1.00 C ATOM 110 O GLY A 8 6.743 -0.268 -4.844 1.00 1.00 O ATOM 0 H GLY A 8 8.156 -2.085 -4.142 1.00 1.00 H new ATOM 0 HA2 GLY A 8 9.043 -1.017 -6.751 1.00 1.00 H new ATOM 0 HA3 GLY A 8 8.080 -2.477 -6.638 1.00 1.00 H new ATOM 114 N THR A 9 6.346 -0.403 -7.031 1.00 1.00 N ATOM 115 CA THR A 9 5.078 0.310 -6.969 1.00 1.00 C ATOM 116 C THR A 9 3.914 -0.678 -6.872 1.00 1.00 C ATOM 117 O THR A 9 3.161 -0.620 -5.898 1.00 1.00 O ATOM 118 CB THR A 9 5.014 1.327 -8.110 1.00 1.00 C ATOM 119 OG1 THR A 9 6.151 2.171 -7.991 1.00 1.00 O ATOM 120 CG2 THR A 9 3.761 2.194 -8.024 1.00 1.00 C ATOM 0 H THR A 9 6.633 -0.652 -7.978 1.00 1.00 H new ATOM 0 HA THR A 9 4.992 0.902 -6.058 1.00 1.00 H new ATOM 0 HB THR A 9 4.992 0.794 -9.060 1.00 1.00 H new ATOM 0 HG1 THR A 9 6.142 2.836 -8.711 1.00 1.00 H new ATOM 0 HG21 THR A 9 3.752 2.903 -8.851 1.00 1.00 H new ATOM 0 HG22 THR A 9 2.876 1.561 -8.079 1.00 1.00 H new ATOM 0 HG23 THR A 9 3.759 2.738 -7.080 1.00 1.00 H new ATOM 128 N LYS A 10 3.773 -1.615 -7.823 1.00 1.00 N ATOM 129 CA LYS A 10 2.746 -2.663 -7.714 1.00 1.00 C ATOM 130 C LYS A 10 3.026 -3.593 -6.529 1.00 1.00 C ATOM 131 O LYS A 10 2.132 -4.273 -6.052 1.00 1.00 O ATOM 132 CB LYS A 10 2.570 -3.411 -9.052 1.00 1.00 C ATOM 133 CG LYS A 10 3.586 -4.528 -9.324 1.00 1.00 C ATOM 134 CD LYS A 10 3.071 -5.919 -8.922 1.00 1.00 C ATOM 135 CE LYS A 10 4.206 -6.948 -8.912 1.00 1.00 C ATOM 136 NZ LYS A 10 3.690 -8.315 -8.706 1.00 1.00 N ATOM 0 H LYS A 10 4.348 -1.669 -8.664 1.00 1.00 H new ATOM 0 HA LYS A 10 1.787 -2.188 -7.504 1.00 1.00 H new ATOM 0 HB2 LYS A 10 1.569 -3.840 -9.079 1.00 1.00 H new ATOM 0 HB3 LYS A 10 2.628 -2.686 -9.864 1.00 1.00 H new ATOM 0 HG2 LYS A 10 3.838 -4.532 -10.385 1.00 1.00 H new ATOM 0 HG3 LYS A 10 4.506 -4.316 -8.779 1.00 1.00 H new ATOM 0 HD2 LYS A 10 2.613 -5.869 -7.934 1.00 1.00 H new ATOM 0 HD3 LYS A 10 2.294 -6.237 -9.617 1.00 1.00 H new ATOM 0 HE2 LYS A 10 4.750 -6.901 -9.855 1.00 1.00 H new ATOM 0 HE3 LYS A 10 4.915 -6.702 -8.122 1.00 1.00 H new ATOM 0 HZ1 LYS A 10 4.482 -8.989 -8.704 1.00 1.00 H new ATOM 0 HZ2 LYS A 10 3.192 -8.364 -7.795 1.00 1.00 H new ATOM 0 HZ3 LYS A 10 3.032 -8.557 -9.474 1.00 1.00 H new ATOM 150 N ASP A 11 4.254 -3.581 -6.018 1.00 1.00 N ATOM 151 CA ASP A 11 4.747 -4.325 -4.866 1.00 1.00 C ATOM 152 C ASP A 11 3.731 -4.402 -3.723 1.00 1.00 C ATOM 153 O ASP A 11 3.309 -5.492 -3.343 1.00 1.00 O ATOM 154 CB ASP A 11 6.026 -3.616 -4.426 1.00 1.00 C ATOM 155 CG ASP A 11 6.714 -4.271 -3.242 1.00 1.00 C ATOM 156 OD1 ASP A 11 6.981 -5.488 -3.342 1.00 1.00 O ATOM 157 OD2 ASP A 11 7.079 -3.517 -2.311 1.00 1.00 O ATOM 0 H ASP A 11 4.987 -3.005 -6.433 1.00 1.00 H new ATOM 0 HA ASP A 11 4.932 -5.364 -5.140 1.00 1.00 H new ATOM 0 HB2 ASP A 11 6.720 -3.585 -5.266 1.00 1.00 H new ATOM 0 HB3 ASP A 11 5.788 -2.583 -4.170 1.00 1.00 H new ATOM 162 N CYS A 12 3.265 -3.258 -3.217 1.00 1.00 N ATOM 163 CA CYS A 12 2.356 -3.213 -2.073 1.00 1.00 C ATOM 164 C CYS A 12 0.907 -3.639 -2.388 1.00 1.00 C ATOM 165 O CYS A 12 0.042 -3.499 -1.524 1.00 1.00 O ATOM 166 CB CYS A 12 2.426 -1.830 -1.405 1.00 1.00 C ATOM 167 SG CYS A 12 3.135 -1.893 0.261 1.00 1.00 S ATOM 0 H CYS A 12 3.507 -2.340 -3.589 1.00 1.00 H new ATOM 0 HA CYS A 12 2.703 -3.969 -1.369 1.00 1.00 H new ATOM 0 HB2 CYS A 12 3.024 -1.162 -2.025 1.00 1.00 H new ATOM 0 HB3 CYS A 12 1.424 -1.405 -1.353 1.00 1.00 H new ATOM 172 N TYR A 13 0.601 -4.149 -3.588 1.00 1.00 N ATOM 173 CA TYR A 13 -0.744 -4.594 -3.951 1.00 1.00 C ATOM 174 C TYR A 13 -1.239 -5.753 -3.083 1.00 1.00 C ATOM 175 O TYR A 13 -2.450 -5.871 -2.887 1.00 1.00 O ATOM 176 CB TYR A 13 -0.791 -5.013 -5.428 1.00 1.00 C ATOM 177 CG TYR A 13 -0.773 -3.915 -6.482 1.00 1.00 C ATOM 178 CD1 TYR A 13 -0.676 -2.547 -6.154 1.00 1.00 C ATOM 179 CD2 TYR A 13 -0.916 -4.291 -7.828 1.00 1.00 C ATOM 180 CE1 TYR A 13 -0.776 -1.566 -7.154 1.00 1.00 C ATOM 181 CE2 TYR A 13 -1.023 -3.321 -8.837 1.00 1.00 C ATOM 182 CZ TYR A 13 -0.969 -1.953 -8.497 1.00 1.00 C ATOM 183 OH TYR A 13 -1.123 -1.011 -9.460 1.00 1.00 O ATOM 0 H TYR A 13 1.285 -4.264 -4.336 1.00 1.00 H new ATOM 0 HA TYR A 13 -1.406 -3.745 -3.780 1.00 1.00 H new ATOM 0 HB2 TYR A 13 0.058 -5.671 -5.616 1.00 1.00 H new ATOM 0 HB3 TYR A 13 -1.693 -5.606 -5.579 1.00 1.00 H new ATOM 0 HD1 TYR A 13 -0.524 -2.252 -5.126 1.00 1.00 H new ATOM 0 HD2 TYR A 13 -0.944 -5.338 -8.089 1.00 1.00 H new ATOM 0 HE1 TYR A 13 -0.705 -0.520 -6.896 1.00 1.00 H new ATOM 0 HE2 TYR A 13 -1.146 -3.620 -9.867 1.00 1.00 H new ATOM 0 HH TYR A 13 -1.244 -1.448 -10.329 1.00 1.00 H new ATOM 193 N ILE A 14 -0.349 -6.621 -2.589 1.00 1.00 N ATOM 194 CA ILE A 14 -0.726 -7.663 -1.636 1.00 1.00 C ATOM 195 C ILE A 14 -1.162 -6.984 -0.327 1.00 1.00 C ATOM 196 O ILE A 14 -2.365 -6.991 -0.045 1.00 1.00 O ATOM 197 CB ILE A 14 0.381 -8.747 -1.495 1.00 1.00 C ATOM 198 CG1 ILE A 14 0.517 -9.616 -2.767 1.00 1.00 C ATOM 199 CG2 ILE A 14 0.174 -9.652 -0.265 1.00 1.00 C ATOM 200 CD1 ILE A 14 -0.639 -10.592 -3.035 1.00 1.00 C ATOM 0 H ILE A 14 0.640 -6.620 -2.837 1.00 1.00 H new ATOM 0 HA ILE A 14 -1.581 -8.234 -1.997 1.00 1.00 H new ATOM 0 HB ILE A 14 1.309 -8.193 -1.354 1.00 1.00 H new ATOM 0 HG12 ILE A 14 0.616 -8.954 -3.628 1.00 1.00 H new ATOM 0 HG13 ILE A 14 1.442 -10.188 -2.696 1.00 1.00 H new ATOM 0 HG21 ILE A 14 0.975 -10.389 -0.217 1.00 1.00 H new ATOM 0 HG22 ILE A 14 0.185 -9.044 0.640 1.00 1.00 H new ATOM 0 HG23 ILE A 14 -0.785 -10.163 -0.347 1.00 1.00 H new ATOM 0 HD11 ILE A 14 -0.440 -11.149 -3.950 1.00 1.00 H new ATOM 0 HD12 ILE A 14 -0.730 -11.286 -2.200 1.00 1.00 H new ATOM 0 HD13 ILE A 14 -1.569 -10.034 -3.145 1.00 1.00 H new ATOM 212 N PRO A 15 -0.262 -6.349 0.456 1.00 1.00 N ATOM 213 CA PRO A 15 -0.616 -5.833 1.766 1.00 1.00 C ATOM 214 C PRO A 15 -1.729 -4.799 1.699 1.00 1.00 C ATOM 215 O PRO A 15 -2.640 -4.893 2.508 1.00 1.00 O ATOM 216 CB PRO A 15 0.666 -5.287 2.398 1.00 1.00 C ATOM 217 CG PRO A 15 1.553 -5.011 1.191 1.00 1.00 C ATOM 218 CD PRO A 15 1.156 -6.126 0.228 1.00 1.00 C ATOM 0 HA PRO A 15 -1.025 -6.629 2.389 1.00 1.00 H new ATOM 0 HB2 PRO A 15 0.477 -4.382 2.976 1.00 1.00 H new ATOM 0 HB3 PRO A 15 1.121 -6.009 3.076 1.00 1.00 H new ATOM 0 HG2 PRO A 15 1.367 -4.024 0.768 1.00 1.00 H new ATOM 0 HG3 PRO A 15 2.612 -5.054 1.447 1.00 1.00 H new ATOM 0 HD2 PRO A 15 1.347 -5.838 -0.806 1.00 1.00 H new ATOM 0 HD3 PRO A 15 1.731 -7.032 0.418 1.00 1.00 H new ATOM 226 N CYS A 16 -1.739 -3.857 0.750 1.00 1.00 N ATOM 227 CA CYS A 16 -2.805 -2.862 0.748 1.00 1.00 C ATOM 228 C CYS A 16 -4.183 -3.486 0.554 1.00 1.00 C ATOM 229 O CYS A 16 -5.095 -3.155 1.315 1.00 1.00 O ATOM 230 CB CYS A 16 -2.560 -1.749 -0.272 1.00 1.00 C ATOM 231 SG CYS A 16 -1.453 -0.428 0.289 1.00 1.00 S ATOM 0 H CYS A 16 -1.050 -3.766 0.004 1.00 1.00 H new ATOM 0 HA CYS A 16 -2.790 -2.407 1.739 1.00 1.00 H new ATOM 0 HB2 CYS A 16 -2.144 -2.191 -1.177 1.00 1.00 H new ATOM 0 HB3 CYS A 16 -3.519 -1.308 -0.544 1.00 1.00 H new ATOM 236 N ARG A 17 -4.348 -4.392 -0.416 1.00 1.00 N ATOM 237 CA ARG A 17 -5.620 -5.092 -0.562 1.00 1.00 C ATOM 238 C ARG A 17 -5.863 -5.995 0.647 1.00 1.00 C ATOM 239 O ARG A 17 -7.013 -6.160 1.057 1.00 1.00 O ATOM 240 CB ARG A 17 -5.653 -5.844 -1.905 1.00 1.00 C ATOM 241 CG ARG A 17 -7.024 -6.465 -2.215 1.00 1.00 C ATOM 242 CD ARG A 17 -7.148 -7.883 -1.646 1.00 1.00 C ATOM 243 NE ARG A 17 -8.522 -8.406 -1.704 1.00 1.00 N ATOM 244 CZ ARG A 17 -9.315 -8.678 -0.657 1.00 1.00 C ATOM 245 NH1 ARG A 17 -8.958 -8.352 0.583 1.00 1.00 N ATOM 246 NH2 ARG A 17 -10.467 -9.308 -0.854 1.00 1.00 N ATOM 0 H ARG A 17 -3.632 -4.651 -1.095 1.00 1.00 H new ATOM 0 HA ARG A 17 -6.443 -4.378 -0.584 1.00 1.00 H new ATOM 0 HB2 ARG A 17 -5.383 -5.156 -2.706 1.00 1.00 H new ATOM 0 HB3 ARG A 17 -4.899 -6.631 -1.893 1.00 1.00 H new ATOM 0 HG2 ARG A 17 -7.811 -5.836 -1.798 1.00 1.00 H new ATOM 0 HG3 ARG A 17 -7.175 -6.492 -3.294 1.00 1.00 H new ATOM 0 HD2 ARG A 17 -6.487 -8.550 -2.200 1.00 1.00 H new ATOM 0 HD3 ARG A 17 -6.808 -7.884 -0.610 1.00 1.00 H new ATOM 0 HE ARG A 17 -8.910 -8.579 -2.632 1.00 1.00 H new ATOM 0 HH11 ARG A 17 -8.066 -7.886 0.751 1.00 1.00 H new ATOM 0 HH12 ARG A 17 -9.576 -8.568 1.365 1.00 1.00 H new ATOM 0 HH21 ARG A 17 -10.744 -9.582 -1.797 1.00 1.00 H new ATOM 0 HH22 ARG A 17 -11.075 -9.518 -0.063 1.00 1.00 H new ATOM 260 N TYR A 18 -4.823 -6.606 1.215 1.00 1.00 N ATOM 261 CA TYR A 18 -4.999 -7.480 2.367 1.00 1.00 C ATOM 262 C TYR A 18 -5.465 -6.713 3.614 1.00 1.00 C ATOM 263 O TYR A 18 -6.250 -7.241 4.403 1.00 1.00 O ATOM 264 CB TYR A 18 -3.704 -8.254 2.637 1.00 1.00 C ATOM 265 CG TYR A 18 -3.961 -9.508 3.432 1.00 1.00 C ATOM 266 CD1 TYR A 18 -4.487 -10.635 2.774 1.00 1.00 C ATOM 267 CD2 TYR A 18 -3.749 -9.533 4.821 1.00 1.00 C ATOM 268 CE1 TYR A 18 -4.808 -11.786 3.505 1.00 1.00 C ATOM 269 CE2 TYR A 18 -4.075 -10.681 5.558 1.00 1.00 C ATOM 270 CZ TYR A 18 -4.604 -11.813 4.901 1.00 1.00 C ATOM 271 OH TYR A 18 -4.927 -12.920 5.614 1.00 1.00 O ATOM 0 H TYR A 18 -3.859 -6.511 0.897 1.00 1.00 H new ATOM 0 HA TYR A 18 -5.791 -8.191 2.131 1.00 1.00 H new ATOM 0 HB2 TYR A 18 -3.231 -8.514 1.690 1.00 1.00 H new ATOM 0 HB3 TYR A 18 -3.005 -7.617 3.178 1.00 1.00 H new ATOM 0 HD1 TYR A 18 -4.643 -10.613 1.706 1.00 1.00 H new ATOM 0 HD2 TYR A 18 -3.336 -8.669 5.320 1.00 1.00 H new ATOM 0 HE1 TYR A 18 -5.211 -12.652 3.001 1.00 1.00 H new ATOM 0 HE2 TYR A 18 -3.921 -10.699 6.627 1.00 1.00 H new ATOM 0 HH TYR A 18 -4.722 -12.771 6.561 1.00 1.00 H new ATOM 281 N ILE A 19 -4.996 -5.479 3.803 1.00 1.00 N ATOM 282 CA ILE A 19 -5.266 -4.639 4.961 1.00 1.00 C ATOM 283 C ILE A 19 -6.606 -3.924 4.764 1.00 1.00 C ATOM 284 O ILE A 19 -7.511 -4.108 5.574 1.00 1.00 O ATOM 285 CB ILE A 19 -4.063 -3.680 5.203 1.00 1.00 C ATOM 286 CG1 ILE A 19 -2.947 -4.309 6.076 1.00 1.00 C ATOM 287 CG2 ILE A 19 -4.455 -2.374 5.922 1.00 1.00 C ATOM 288 CD1 ILE A 19 -2.376 -5.670 5.665 1.00 1.00 C ATOM 0 H ILE A 19 -4.391 -5.022 3.121 1.00 1.00 H new ATOM 0 HA ILE A 19 -5.364 -5.236 5.868 1.00 1.00 H new ATOM 0 HB ILE A 19 -3.708 -3.478 4.192 1.00 1.00 H new ATOM 0 HG12 ILE A 19 -2.119 -3.601 6.116 1.00 1.00 H new ATOM 0 HG13 ILE A 19 -3.334 -4.405 7.090 1.00 1.00 H new ATOM 0 HG21 ILE A 19 -3.569 -1.754 6.058 1.00 1.00 H new ATOM 0 HG22 ILE A 19 -5.188 -1.834 5.322 1.00 1.00 H new ATOM 0 HG23 ILE A 19 -4.886 -2.610 6.895 1.00 1.00 H new ATOM 0 HD11 ILE A 19 -1.607 -5.971 6.376 1.00 1.00 H new ATOM 0 HD12 ILE A 19 -3.174 -6.412 5.658 1.00 1.00 H new ATOM 0 HD13 ILE A 19 -1.940 -5.596 4.669 1.00 1.00 H new ATOM 300 N THR A 20 -6.765 -3.132 3.698 1.00 1.00 N ATOM 301 CA THR A 20 -7.948 -2.289 3.518 1.00 1.00 C ATOM 302 C THR A 20 -9.084 -3.007 2.770 1.00 1.00 C ATOM 303 O THR A 20 -10.141 -2.415 2.551 1.00 1.00 O ATOM 304 CB THR A 20 -7.503 -0.924 2.934 1.00 1.00 C ATOM 305 OG1 THR A 20 -8.157 0.148 3.586 1.00 1.00 O ATOM 306 CG2 THR A 20 -7.634 -0.754 1.418 1.00 1.00 C ATOM 0 H THR A 20 -6.083 -3.059 2.943 1.00 1.00 H new ATOM 0 HA THR A 20 -8.412 -2.078 4.481 1.00 1.00 H new ATOM 0 HB THR A 20 -6.431 -0.909 3.130 1.00 1.00 H new ATOM 0 HG1 THR A 20 -7.745 0.995 3.316 1.00 1.00 H new ATOM 0 HG21 THR A 20 -7.292 0.241 1.132 1.00 1.00 H new ATOM 0 HG22 THR A 20 -7.026 -1.505 0.914 1.00 1.00 H new ATOM 0 HG23 THR A 20 -8.677 -0.876 1.127 1.00 1.00 H new ATOM 314 N GLY A 21 -8.912 -4.273 2.381 1.00 1.00 N ATOM 315 CA GLY A 21 -9.962 -5.066 1.758 1.00 1.00 C ATOM 316 C GLY A 21 -10.061 -4.777 0.264 1.00 1.00 C ATOM 317 O GLY A 21 -9.902 -5.684 -0.548 1.00 1.00 O ATOM 0 H GLY A 21 -8.031 -4.776 2.493 1.00 1.00 H new ATOM 0 HA2 GLY A 21 -9.761 -6.126 1.913 1.00 1.00 H new ATOM 0 HA3 GLY A 21 -10.917 -4.849 2.237 1.00 1.00 H new ATOM 321 N CYS A 22 -10.304 -3.522 -0.113 1.00 1.00 N ATOM 322 CA CYS A 22 -10.366 -3.113 -1.508 1.00 1.00 C ATOM 323 C CYS A 22 -8.972 -2.925 -2.106 1.00 1.00 C ATOM 324 O CYS A 22 -8.002 -2.605 -1.418 1.00 1.00 O ATOM 325 CB CYS A 22 -11.150 -1.810 -1.627 1.00 1.00 C ATOM 326 SG CYS A 22 -12.884 -1.987 -1.156 1.00 1.00 S ATOM 0 H CYS A 22 -10.463 -2.760 0.547 1.00 1.00 H new ATOM 0 HA CYS A 22 -10.867 -3.905 -2.065 1.00 1.00 H new ATOM 0 HB2 CYS A 22 -10.683 -1.052 -0.997 1.00 1.00 H new ATOM 0 HB3 CYS A 22 -11.093 -1.450 -2.654 1.00 1.00 H new ATOM 331 N PHE A 23 -8.889 -3.043 -3.429 1.00 1.00 N ATOM 332 CA PHE A 23 -7.675 -2.846 -4.199 1.00 1.00 C ATOM 333 C PHE A 23 -7.495 -1.360 -4.532 1.00 1.00 C ATOM 334 O PHE A 23 -8.013 -0.880 -5.548 1.00 1.00 O ATOM 335 CB PHE A 23 -7.750 -3.717 -5.460 1.00 1.00 C ATOM 336 CG PHE A 23 -6.608 -3.524 -6.435 1.00 1.00 C ATOM 337 CD1 PHE A 23 -5.353 -4.096 -6.167 1.00 1.00 C ATOM 338 CD2 PHE A 23 -6.799 -2.769 -7.608 1.00 1.00 C ATOM 339 CE1 PHE A 23 -4.295 -3.908 -7.069 1.00 1.00 C ATOM 340 CE2 PHE A 23 -5.731 -2.568 -8.497 1.00 1.00 C ATOM 341 CZ PHE A 23 -4.477 -3.140 -8.232 1.00 1.00 C ATOM 0 H PHE A 23 -9.693 -3.286 -4.008 1.00 1.00 H new ATOM 0 HA PHE A 23 -6.802 -3.148 -3.621 1.00 1.00 H new ATOM 0 HB2 PHE A 23 -7.779 -4.764 -5.160 1.00 1.00 H new ATOM 0 HB3 PHE A 23 -8.688 -3.507 -5.974 1.00 1.00 H new ATOM 0 HD1 PHE A 23 -5.203 -4.678 -5.270 1.00 1.00 H new ATOM 0 HD2 PHE A 23 -7.768 -2.344 -7.824 1.00 1.00 H new ATOM 0 HE1 PHE A 23 -3.333 -4.357 -6.868 1.00 1.00 H new ATOM 0 HE2 PHE A 23 -5.875 -1.972 -9.386 1.00 1.00 H new ATOM 0 HZ PHE A 23 -3.656 -2.991 -8.918 1.00 1.00 H new ATOM 351 N ASN A 24 -6.820 -0.598 -3.672 1.00 1.00 N ATOM 352 CA ASN A 24 -6.451 0.787 -3.965 1.00 1.00 C ATOM 353 C ASN A 24 -5.181 1.129 -3.192 1.00 1.00 C ATOM 354 O ASN A 24 -5.210 1.621 -2.061 1.00 1.00 O ATOM 355 CB ASN A 24 -7.583 1.786 -3.703 1.00 1.00 C ATOM 356 CG ASN A 24 -7.254 3.151 -4.303 1.00 1.00 C ATOM 357 OD1 ASN A 24 -6.300 3.323 -5.059 1.00 1.00 O ATOM 358 ND2 ASN A 24 -8.084 4.143 -4.065 1.00 1.00 N ATOM 0 H ASN A 24 -6.514 -0.922 -2.755 1.00 1.00 H new ATOM 0 HA ASN A 24 -6.258 0.873 -5.034 1.00 1.00 H new ATOM 0 HB2 ASN A 24 -8.512 1.410 -4.132 1.00 1.00 H new ATOM 0 HB3 ASN A 24 -7.745 1.885 -2.630 1.00 1.00 H new ATOM 0 HD21 ASN A 24 -7.935 5.050 -4.507 1.00 1.00 H new ATOM 0 HD22 ASN A 24 -8.877 4.005 -3.439 1.00 1.00 H new ATOM 365 N SER A 25 -4.055 0.791 -3.807 1.00 1.00 N ATOM 366 CA SER A 25 -2.720 0.863 -3.245 1.00 1.00 C ATOM 367 C SER A 25 -1.982 2.009 -3.921 1.00 1.00 C ATOM 368 O SER A 25 -1.890 2.041 -5.152 1.00 1.00 O ATOM 369 CB SER A 25 -1.985 -0.460 -3.517 1.00 1.00 C ATOM 370 OG SER A 25 -2.864 -1.571 -3.618 1.00 1.00 O ATOM 0 H SER A 25 -4.053 0.440 -4.765 1.00 1.00 H new ATOM 0 HA SER A 25 -2.765 1.030 -2.169 1.00 1.00 H new ATOM 0 HB2 SER A 25 -1.415 -0.369 -4.441 1.00 1.00 H new ATOM 0 HB3 SER A 25 -1.268 -0.642 -2.717 1.00 1.00 H new ATOM 0 HG SER A 25 -2.774 -1.980 -4.504 1.00 1.00 H new ATOM 376 N ARG A 26 -1.414 2.931 -3.148 1.00 1.00 N ATOM 377 CA ARG A 26 -0.620 4.023 -3.688 1.00 1.00 C ATOM 378 C ARG A 26 0.672 4.115 -2.904 1.00 1.00 C ATOM 379 O ARG A 26 0.632 4.364 -1.702 1.00 1.00 O ATOM 380 CB ARG A 26 -1.448 5.314 -3.661 1.00 1.00 C ATOM 381 CG ARG A 26 -0.801 6.413 -4.523 1.00 1.00 C ATOM 382 CD ARG A 26 -1.767 7.574 -4.783 1.00 1.00 C ATOM 383 NE ARG A 26 -2.937 7.138 -5.573 1.00 1.00 N ATOM 384 CZ ARG A 26 -4.228 7.292 -5.252 1.00 1.00 C ATOM 385 NH1 ARG A 26 -4.597 8.108 -4.271 1.00 1.00 N ATOM 386 NH2 ARG A 26 -5.142 6.606 -5.927 1.00 1.00 N ATOM 0 H ARG A 26 -1.493 2.939 -2.131 1.00 1.00 H new ATOM 0 HA ARG A 26 -0.353 3.849 -4.730 1.00 1.00 H new ATOM 0 HB2 ARG A 26 -2.455 5.110 -4.024 1.00 1.00 H new ATOM 0 HB3 ARG A 26 -1.545 5.665 -2.634 1.00 1.00 H new ATOM 0 HG2 ARG A 26 0.092 6.788 -4.024 1.00 1.00 H new ATOM 0 HG3 ARG A 26 -0.480 5.987 -5.474 1.00 1.00 H new ATOM 0 HD2 ARG A 26 -2.103 7.989 -3.833 1.00 1.00 H new ATOM 0 HD3 ARG A 26 -1.245 8.371 -5.313 1.00 1.00 H new ATOM 0 HE ARG A 26 -2.740 6.670 -6.457 1.00 1.00 H new ATOM 0 HH11 ARG A 26 -3.893 8.629 -3.749 1.00 1.00 H new ATOM 0 HH12 ARG A 26 -5.585 8.213 -4.040 1.00 1.00 H new ATOM 0 HH21 ARG A 26 -4.856 5.975 -6.676 1.00 1.00 H new ATOM 0 HH22 ARG A 26 -6.130 6.710 -5.697 1.00 1.00 H new ATOM 400 N CYS A 27 1.809 3.880 -3.556 1.00 1.00 N ATOM 401 CA CYS A 27 3.086 4.111 -2.904 1.00 1.00 C ATOM 402 C CYS A 27 3.261 5.626 -2.987 1.00 1.00 C ATOM 403 O CYS A 27 3.107 6.210 -4.068 1.00 1.00 O ATOM 404 CB CYS A 27 4.243 3.371 -3.590 1.00 1.00 C ATOM 405 SG CYS A 27 4.426 1.624 -3.116 1.00 1.00 S ATOM 0 H CYS A 27 1.868 3.537 -4.515 1.00 1.00 H new ATOM 0 HA CYS A 27 3.098 3.733 -1.882 1.00 1.00 H new ATOM 0 HB2 CYS A 27 4.101 3.426 -4.669 1.00 1.00 H new ATOM 0 HB3 CYS A 27 5.173 3.893 -3.364 1.00 1.00 H new ATOM 410 N ILE A 28 3.460 6.276 -1.854 1.00 1.00 N ATOM 411 CA ILE A 28 3.642 7.708 -1.726 1.00 1.00 C ATOM 412 C ILE A 28 4.717 7.879 -0.658 1.00 1.00 C ATOM 413 O ILE A 28 4.673 7.205 0.373 1.00 1.00 O ATOM 414 CB ILE A 28 2.282 8.386 -1.434 1.00 1.00 C ATOM 415 CG1 ILE A 28 2.403 9.906 -1.257 1.00 1.00 C ATOM 416 CG2 ILE A 28 1.562 7.810 -0.205 1.00 1.00 C ATOM 417 CD1 ILE A 28 2.933 10.627 -2.494 1.00 1.00 C ATOM 0 H ILE A 28 3.501 5.795 -0.956 1.00 1.00 H new ATOM 0 HA ILE A 28 3.982 8.205 -2.635 1.00 1.00 H new ATOM 0 HB ILE A 28 1.685 8.170 -2.320 1.00 1.00 H new ATOM 0 HG12 ILE A 28 1.424 10.312 -1.002 1.00 1.00 H new ATOM 0 HG13 ILE A 28 3.064 10.114 -0.415 1.00 1.00 H new ATOM 0 HG21 ILE A 28 0.616 8.332 -0.060 1.00 1.00 H new ATOM 0 HG22 ILE A 28 1.371 6.748 -0.360 1.00 1.00 H new ATOM 0 HG23 ILE A 28 2.188 7.941 0.678 1.00 1.00 H new ATOM 0 HD11 ILE A 28 2.991 11.697 -2.294 1.00 1.00 H new ATOM 0 HD12 ILE A 28 3.926 10.249 -2.738 1.00 1.00 H new ATOM 0 HD13 ILE A 28 2.261 10.451 -3.334 1.00 1.00 H new ATOM 429 N ASN A 29 5.703 8.748 -0.899 1.00 1.00 N ATOM 430 CA ASN A 29 6.880 8.883 -0.035 1.00 1.00 C ATOM 431 C ASN A 29 7.526 7.506 0.218 1.00 1.00 C ATOM 432 O ASN A 29 8.022 7.211 1.306 1.00 1.00 O ATOM 433 CB ASN A 29 6.550 9.649 1.255 1.00 1.00 C ATOM 434 CG ASN A 29 7.819 9.959 2.037 1.00 1.00 C ATOM 435 OD1 ASN A 29 8.882 10.179 1.457 1.00 1.00 O ATOM 436 ND2 ASN A 29 7.735 10.000 3.350 1.00 1.00 N ATOM 0 H ASN A 29 5.708 9.379 -1.700 1.00 1.00 H new ATOM 0 HA ASN A 29 7.625 9.489 -0.551 1.00 1.00 H new ATOM 0 HB2 ASN A 29 6.032 10.576 1.011 1.00 1.00 H new ATOM 0 HB3 ASN A 29 5.872 9.058 1.871 1.00 1.00 H new ATOM 0 HD21 ASN A 29 8.561 10.217 3.907 1.00 1.00 H new ATOM 0 HD22 ASN A 29 6.844 9.814 3.810 1.00 1.00 H new ATOM 443 N LYS A 30 7.459 6.618 -0.784 1.00 1.00 N ATOM 444 CA LYS A 30 7.866 5.216 -0.741 1.00 1.00 C ATOM 445 C LYS A 30 7.117 4.392 0.318 1.00 1.00 C ATOM 446 O LYS A 30 7.398 3.202 0.431 1.00 1.00 O ATOM 447 CB LYS A 30 9.401 5.126 -0.631 1.00 1.00 C ATOM 448 CG LYS A 30 9.970 3.817 -1.204 1.00 1.00 C ATOM 449 CD LYS A 30 11.491 3.801 -1.052 1.00 1.00 C ATOM 450 CE LYS A 30 12.065 2.470 -1.545 1.00 1.00 C ATOM 451 NZ LYS A 30 13.540 2.496 -1.510 1.00 1.00 N ATOM 0 H LYS A 30 7.096 6.881 -1.700 1.00 1.00 H new ATOM 0 HA LYS A 30 7.571 4.747 -1.680 1.00 1.00 H new ATOM 0 HB2 LYS A 30 9.847 5.970 -1.157 1.00 1.00 H new ATOM 0 HB3 LYS A 30 9.690 5.213 0.416 1.00 1.00 H new ATOM 0 HG2 LYS A 30 9.535 2.963 -0.685 1.00 1.00 H new ATOM 0 HG3 LYS A 30 9.700 3.722 -2.256 1.00 1.00 H new ATOM 0 HD2 LYS A 30 11.928 4.624 -1.618 1.00 1.00 H new ATOM 0 HD3 LYS A 30 11.760 3.955 -0.007 1.00 1.00 H new ATOM 0 HE2 LYS A 30 11.695 1.655 -0.922 1.00 1.00 H new ATOM 0 HE3 LYS A 30 11.723 2.275 -2.561 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 13.911 1.585 -1.848 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 13.888 3.261 -2.123 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 13.861 2.661 -0.535 1.00 1.00 H new ATOM 465 N SER A 31 6.140 4.943 1.043 1.00 1.00 N ATOM 466 CA SER A 31 5.306 4.194 1.970 1.00 1.00 C ATOM 467 C SER A 31 3.993 3.869 1.263 1.00 1.00 C ATOM 468 O SER A 31 3.605 4.505 0.282 1.00 1.00 O ATOM 469 CB SER A 31 5.059 4.994 3.256 1.00 1.00 C ATOM 470 OG SER A 31 4.362 4.161 4.167 1.00 1.00 O ATOM 0 H SER A 31 5.908 5.935 0.998 1.00 1.00 H new ATOM 0 HA SER A 31 5.808 3.272 2.264 1.00 1.00 H new ATOM 0 HB2 SER A 31 6.005 5.322 3.688 1.00 1.00 H new ATOM 0 HB3 SER A 31 4.479 5.891 3.040 1.00 1.00 H new ATOM 0 HG SER A 31 4.983 3.512 4.558 1.00 1.00 H new ATOM 476 N CYS A 32 3.321 2.823 1.734 1.00 1.00 N ATOM 477 CA CYS A 32 2.115 2.306 1.125 1.00 1.00 C ATOM 478 C CYS A 32 0.890 2.966 1.739 1.00 1.00 C ATOM 479 O CYS A 32 0.593 2.730 2.909 1.00 1.00 O ATOM 480 CB CYS A 32 2.085 0.785 1.271 1.00 1.00 C ATOM 481 SG CYS A 32 3.612 0.033 0.660 1.00 1.00 S ATOM 0 H CYS A 32 3.610 2.307 2.565 1.00 1.00 H new ATOM 0 HA CYS A 32 2.105 2.542 0.061 1.00 1.00 H new ATOM 0 HB2 CYS A 32 1.942 0.521 2.319 1.00 1.00 H new ATOM 0 HB3 CYS A 32 1.234 0.382 0.722 1.00 1.00 H new ATOM 486 N LYS A 33 0.184 3.796 0.974 1.00 1.00 N ATOM 487 CA LYS A 33 -1.090 4.357 1.396 1.00 1.00 C ATOM 488 C LYS A 33 -2.107 3.465 0.716 1.00 1.00 C ATOM 489 O LYS A 33 -2.176 3.391 -0.514 1.00 1.00 O ATOM 490 CB LYS A 33 -1.284 5.823 0.982 1.00 1.00 C ATOM 491 CG LYS A 33 -0.820 6.805 2.069 1.00 1.00 C ATOM 492 CD LYS A 33 -1.757 6.885 3.288 1.00 1.00 C ATOM 493 CE LYS A 33 -3.084 7.571 2.931 1.00 1.00 C ATOM 494 NZ LYS A 33 -3.968 7.715 4.104 1.00 1.00 N ATOM 0 H LYS A 33 0.482 4.096 0.046 1.00 1.00 H new ATOM 0 HA LYS A 33 -1.174 4.379 2.483 1.00 1.00 H new ATOM 0 HB2 LYS A 33 -0.730 6.014 0.063 1.00 1.00 H new ATOM 0 HB3 LYS A 33 -2.337 5.999 0.762 1.00 1.00 H new ATOM 0 HG2 LYS A 33 0.174 6.512 2.407 1.00 1.00 H new ATOM 0 HG3 LYS A 33 -0.727 7.798 1.630 1.00 1.00 H new ATOM 0 HD2 LYS A 33 -1.954 5.881 3.664 1.00 1.00 H new ATOM 0 HD3 LYS A 33 -1.266 7.435 4.091 1.00 1.00 H new ATOM 0 HE2 LYS A 33 -2.881 8.555 2.508 1.00 1.00 H new ATOM 0 HE3 LYS A 33 -3.595 6.993 2.161 1.00 1.00 H new ATOM 0 HZ1 LYS A 33 -4.852 8.183 3.817 1.00 1.00 H new ATOM 0 HZ2 LYS A 33 -4.184 6.775 4.493 1.00 1.00 H new ATOM 0 HZ3 LYS A 33 -3.492 8.289 4.829 1.00 1.00 H new ATOM 508 N CYS A 34 -2.837 2.737 1.538 1.00 1.00 N ATOM 509 CA CYS A 34 -3.857 1.805 1.138 1.00 1.00 C ATOM 510 C CYS A 34 -5.125 2.614 1.321 1.00 1.00 C ATOM 511 O CYS A 34 -5.533 2.874 2.455 1.00 1.00 O ATOM 512 CB CYS A 34 -3.753 0.572 2.040 1.00 1.00 C ATOM 513 SG CYS A 34 -2.055 -0.065 2.207 1.00 1.00 S ATOM 0 H CYS A 34 -2.725 2.786 2.551 1.00 1.00 H new ATOM 0 HA CYS A 34 -3.795 1.417 0.121 1.00 1.00 H new ATOM 0 HB2 CYS A 34 -4.138 0.822 3.029 1.00 1.00 H new ATOM 0 HB3 CYS A 34 -4.391 -0.216 1.639 1.00 1.00 H new ATOM 518 N TYR A 35 -5.622 3.167 0.221 1.00 1.00 N ATOM 519 CA TYR A 35 -6.741 4.094 0.218 1.00 1.00 C ATOM 520 C TYR A 35 -8.013 3.289 0.469 1.00 1.00 C ATOM 521 O TYR A 35 -8.467 2.559 -0.417 1.00 1.00 O ATOM 522 CB TYR A 35 -6.774 4.861 -1.113 1.00 1.00 C ATOM 523 CG TYR A 35 -5.963 6.146 -1.117 1.00 1.00 C ATOM 524 CD1 TYR A 35 -4.556 6.122 -1.211 1.00 1.00 C ATOM 525 CD2 TYR A 35 -6.629 7.381 -1.006 1.00 1.00 C ATOM 526 CE1 TYR A 35 -3.823 7.327 -1.173 1.00 1.00 C ATOM 527 CE2 TYR A 35 -5.908 8.585 -0.964 1.00 1.00 C ATOM 528 CZ TYR A 35 -4.499 8.563 -1.041 1.00 1.00 C ATOM 529 OH TYR A 35 -3.790 9.724 -1.014 1.00 1.00 O ATOM 0 H TYR A 35 -5.250 2.978 -0.710 1.00 1.00 H new ATOM 0 HA TYR A 35 -6.646 4.843 1.004 1.00 1.00 H new ATOM 0 HB2 TYR A 35 -6.403 4.209 -1.903 1.00 1.00 H new ATOM 0 HB3 TYR A 35 -7.810 5.099 -1.356 1.00 1.00 H new ATOM 0 HD1 TYR A 35 -4.039 5.179 -1.312 1.00 1.00 H new ATOM 0 HD2 TYR A 35 -7.707 7.403 -0.953 1.00 1.00 H new ATOM 0 HE1 TYR A 35 -2.746 7.306 -1.245 1.00 1.00 H new ATOM 0 HE2 TYR A 35 -6.430 9.526 -0.873 1.00 1.00 H new ATOM 0 HH TYR A 35 -4.405 10.481 -0.920 1.00 1.00 H new ATOM 539 N GLY A 36 -8.562 3.377 1.679 1.00 1.00 N ATOM 540 CA GLY A 36 -9.749 2.631 2.060 1.00 1.00 C ATOM 541 C GLY A 36 -10.940 2.966 1.168 1.00 1.00 C ATOM 542 O GLY A 36 -10.939 3.976 0.449 1.00 1.00 O ATOM 0 H GLY A 36 -8.192 3.971 2.421 1.00 1.00 H new ATOM 0 HA2 GLY A 36 -9.541 1.563 2.002 1.00 1.00 H new ATOM 0 HA3 GLY A 36 -9.999 2.851 3.098 1.00 1.00 H new ATOM 546 N CYS A 37 -11.955 2.110 1.204 1.00 1.00 N ATOM 547 CA CYS A 37 -13.111 2.183 0.329 1.00 1.00 C ATOM 548 C CYS A 37 -14.378 2.394 1.143 1.00 1.00 C ATOM 549 O CYS A 37 -14.745 1.535 1.945 1.00 1.00 O ATOM 550 CB CYS A 37 -13.182 0.920 -0.533 1.00 1.00 C ATOM 551 SG CYS A 37 -13.068 -0.655 0.356 1.00 1.00 S ATOM 0 H CYS A 37 -11.994 1.329 1.859 1.00 1.00 H new ATOM 0 HA CYS A 37 -13.014 3.039 -0.339 1.00 1.00 H new ATOM 0 HB2 CYS A 37 -14.120 0.935 -1.087 1.00 1.00 H new ATOM 0 HB3 CYS A 37 -12.377 0.959 -1.267 1.00 1.00 H new ATOM 556 N THR A 38 -15.087 3.494 0.883 1.00 1.00 N ATOM 557 CA THR A 38 -16.253 3.939 1.647 1.00 1.00 C ATOM 558 C THR A 38 -15.882 3.983 3.131 1.00 1.00 C ATOM 559 O THR A 38 -14.895 4.690 3.429 1.00 1.00 O ATOM 560 CB THR A 38 -17.546 3.183 1.244 1.00 1.00 C ATOM 561 OG1 THR A 38 -17.281 1.898 0.687 1.00 1.00 O ATOM 562 CG2 THR A 38 -18.316 3.984 0.186 1.00 1.00 C ATOM 563 OXT THR A 38 -16.498 3.286 3.969 1.00 1.00 O ATOM 0 H THR A 38 -14.858 4.119 0.110 1.00 1.00 H new ATOM 0 HA THR A 38 -16.529 4.963 1.395 1.00 1.00 H new ATOM 0 HB THR A 38 -18.124 3.062 2.160 1.00 1.00 H new ATOM 0 HG1 THR A 38 -18.127 1.463 0.452 1.00 1.00 H new ATOM 0 HG21 THR A 38 -19.222 3.445 -0.090 1.00 1.00 H new ATOM 0 HG22 THR A 38 -18.584 4.960 0.592 1.00 1.00 H new ATOM 0 HG23 THR A 38 -17.690 4.117 -0.696 1.00 1.00 H new TER 571 THR A 38