USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 180 hydrogens (1 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 CYS N :NH3+ -136:sc= 0.0894 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ -155:sc= 0.54 (180deg=0.0475) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 140:sc= -0.699 USER MOD Single : A 7 SER OG : rot 22:sc= 0.272 USER MOD Single : A 11 THR OG1 : rot -41:sc= 0.535 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 44:sc= 0.0588 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=-0.2) USER MOD Single : A 24 LYS NZ :NH3+ 135:sc= -1.26 (180deg=-3.69!) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 2.252 -0.873 0.053 1.00 0.00 N ATOM 2 CA CYS A 1 3.095 -0.761 -1.157 1.00 0.00 C ATOM 3 C CYS A 1 4.480 -0.197 -0.805 1.00 0.00 C ATOM 4 O CYS A 1 4.816 -0.058 0.380 1.00 0.00 O ATOM 5 CB CYS A 1 2.386 0.128 -2.203 1.00 0.00 C ATOM 6 SG CYS A 1 2.235 1.878 -1.728 1.00 0.00 S ATOM 0 H1 CYS A 1 1.758 -1.788 0.048 1.00 0.00 H new ATOM 0 H2 CYS A 1 2.851 -0.807 0.901 1.00 0.00 H new ATOM 0 H3 CYS A 1 1.553 -0.103 0.062 1.00 0.00 H new ATOM 0 HA CYS A 1 3.241 -1.754 -1.581 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.932 0.066 -3.144 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.389 -0.273 -2.386 1.00 0.00 H new ATOM 13 N LYS A 2 5.297 0.107 -1.839 1.00 0.00 N ATOM 14 CA LYS A 2 6.670 0.621 -1.662 1.00 0.00 C ATOM 15 C LYS A 2 6.825 2.022 -2.274 1.00 0.00 C ATOM 16 O LYS A 2 5.975 2.488 -3.048 1.00 0.00 O ATOM 17 CB LYS A 2 7.714 -0.345 -2.299 1.00 0.00 C ATOM 18 CG LYS A 2 7.729 -1.781 -1.737 1.00 0.00 C ATOM 19 CD LYS A 2 7.981 -1.839 -0.213 1.00 0.00 C ATOM 20 CE LYS A 2 8.038 -3.281 0.317 1.00 0.00 C ATOM 21 NZ LYS A 2 6.810 -4.051 -0.020 1.00 0.00 N ATOM 0 H LYS A 2 5.022 0.003 -2.816 1.00 0.00 H new ATOM 0 HA LYS A 2 6.854 0.686 -0.590 1.00 0.00 H new ATOM 0 HB2 LYS A 2 7.526 -0.397 -3.371 1.00 0.00 H new ATOM 0 HB3 LYS A 2 8.707 0.086 -2.169 1.00 0.00 H new ATOM 0 HG2 LYS A 2 6.776 -2.261 -1.959 1.00 0.00 H new ATOM 0 HG3 LYS A 2 8.501 -2.356 -2.248 1.00 0.00 H new ATOM 0 HD2 LYS A 2 8.919 -1.333 0.017 1.00 0.00 H new ATOM 0 HD3 LYS A 2 7.190 -1.296 0.304 1.00 0.00 H new ATOM 0 HE2 LYS A 2 8.908 -3.786 -0.102 1.00 0.00 H new ATOM 0 HE3 LYS A 2 8.169 -3.264 1.399 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 6.682 -4.820 0.669 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 5.985 -3.419 0.010 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 6.903 -4.453 -0.974 1.00 0.00 H new ATOM 35 N ARG A 3 7.939 2.669 -1.914 1.00 0.00 N ATOM 36 CA ARG A 3 8.364 3.974 -2.465 1.00 0.00 C ATOM 37 C ARG A 3 9.749 3.813 -3.117 1.00 0.00 C ATOM 38 O ARG A 3 10.406 2.774 -2.934 1.00 0.00 O ATOM 39 CB ARG A 3 8.425 5.035 -1.332 1.00 0.00 C ATOM 40 CG ARG A 3 9.441 4.715 -0.217 1.00 0.00 C ATOM 41 CD ARG A 3 9.525 5.812 0.855 1.00 0.00 C ATOM 42 NE ARG A 3 10.508 5.467 1.897 1.00 0.00 N ATOM 43 CZ ARG A 3 11.009 6.312 2.817 1.00 0.00 C ATOM 44 NH1 ARG A 3 10.635 7.590 2.866 1.00 0.00 N ATOM 45 NH2 ARG A 3 11.903 5.864 3.680 1.00 0.00 N ATOM 0 H ARG A 3 8.587 2.299 -1.219 1.00 0.00 H new ATOM 0 HA ARG A 3 7.645 4.309 -3.213 1.00 0.00 H new ATOM 0 HB2 ARG A 3 8.675 6.002 -1.769 1.00 0.00 H new ATOM 0 HB3 ARG A 3 7.434 5.132 -0.888 1.00 0.00 H new ATOM 0 HG2 ARG A 3 9.166 3.773 0.257 1.00 0.00 H new ATOM 0 HG3 ARG A 3 10.426 4.573 -0.661 1.00 0.00 H new ATOM 0 HD2 ARG A 3 9.802 6.758 0.390 1.00 0.00 H new ATOM 0 HD3 ARG A 3 8.545 5.955 1.310 1.00 0.00 H new ATOM 0 HE ARG A 3 10.838 4.502 1.923 1.00 0.00 H new ATOM 0 HH11 ARG A 3 9.954 7.948 2.196 1.00 0.00 H new ATOM 0 HH12 ARG A 3 11.030 8.210 3.573 1.00 0.00 H new ATOM 0 HH21 ARG A 3 12.204 4.890 3.643 1.00 0.00 H new ATOM 0 HH22 ARG A 3 12.292 6.492 4.383 1.00 0.00 H new ATOM 59 N LYS A 4 10.199 4.843 -3.862 1.00 0.00 N ATOM 60 CA LYS A 4 11.548 4.863 -4.463 1.00 0.00 C ATOM 61 C LYS A 4 12.642 4.653 -3.379 1.00 0.00 C ATOM 62 O LYS A 4 12.517 5.151 -2.247 1.00 0.00 O ATOM 63 CB LYS A 4 11.762 6.174 -5.290 1.00 0.00 C ATOM 64 CG LYS A 4 11.434 7.513 -4.566 1.00 0.00 C ATOM 65 CD LYS A 4 12.537 8.017 -3.593 1.00 0.00 C ATOM 66 CE LYS A 4 12.045 9.123 -2.656 1.00 0.00 C ATOM 67 NZ LYS A 4 13.102 9.556 -1.704 1.00 0.00 N ATOM 0 H LYS A 4 9.645 5.675 -4.062 1.00 0.00 H new ATOM 0 HA LYS A 4 11.636 4.029 -5.160 1.00 0.00 H new ATOM 0 HB2 LYS A 4 12.802 6.207 -5.614 1.00 0.00 H new ATOM 0 HB3 LYS A 4 11.150 6.114 -6.190 1.00 0.00 H new ATOM 0 HG2 LYS A 4 11.254 8.281 -5.318 1.00 0.00 H new ATOM 0 HG3 LYS A 4 10.506 7.390 -4.008 1.00 0.00 H new ATOM 0 HD2 LYS A 4 12.900 7.179 -2.998 1.00 0.00 H new ATOM 0 HD3 LYS A 4 13.383 8.388 -4.172 1.00 0.00 H new ATOM 0 HE2 LYS A 4 11.716 9.978 -3.246 1.00 0.00 H new ATOM 0 HE3 LYS A 4 11.178 8.767 -2.099 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 12.728 10.306 -1.088 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 13.399 8.746 -1.123 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 13.919 9.919 -2.235 1.00 0.00 H new ATOM 81 N GLY A 5 13.667 3.856 -3.718 1.00 0.00 N ATOM 82 CA GLY A 5 14.764 3.562 -2.802 1.00 0.00 C ATOM 83 C GLY A 5 14.452 2.444 -1.804 1.00 0.00 C ATOM 84 O GLY A 5 15.306 2.103 -0.972 1.00 0.00 O ATOM 0 H GLY A 5 13.753 3.404 -4.628 1.00 0.00 H new ATOM 0 HA2 GLY A 5 15.644 3.284 -3.381 1.00 0.00 H new ATOM 0 HA3 GLY A 5 15.018 4.468 -2.251 1.00 0.00 H new ATOM 88 N SER A 6 13.229 1.869 -1.870 1.00 0.00 N ATOM 89 CA SER A 6 12.857 0.684 -1.065 1.00 0.00 C ATOM 90 C SER A 6 13.222 -0.608 -1.839 1.00 0.00 C ATOM 91 O SER A 6 13.905 -0.550 -2.873 1.00 0.00 O ATOM 92 CB SER A 6 11.343 0.757 -0.718 1.00 0.00 C ATOM 93 OG SER A 6 10.939 -0.270 0.175 1.00 0.00 O ATOM 0 H SER A 6 12.481 2.209 -2.475 1.00 0.00 H new ATOM 0 HA SER A 6 13.413 0.668 -0.128 1.00 0.00 H new ATOM 0 HB2 SER A 6 11.122 1.728 -0.274 1.00 0.00 H new ATOM 0 HB3 SER A 6 10.759 0.686 -1.636 1.00 0.00 H new ATOM 0 HG SER A 6 10.308 0.095 0.829 1.00 0.00 H new ATOM 99 N SER A 7 12.825 -1.772 -1.304 1.00 0.00 N ATOM 100 CA SER A 7 12.988 -3.072 -1.972 1.00 0.00 C ATOM 101 C SER A 7 11.600 -3.630 -2.329 1.00 0.00 C ATOM 102 O SER A 7 10.770 -3.853 -1.438 1.00 0.00 O ATOM 103 CB SER A 7 13.772 -4.050 -1.068 1.00 0.00 C ATOM 104 OG SER A 7 13.105 -4.271 0.167 1.00 0.00 O ATOM 0 H SER A 7 12.379 -1.838 -0.389 1.00 0.00 H new ATOM 0 HA SER A 7 13.563 -2.945 -2.889 1.00 0.00 H new ATOM 0 HB2 SER A 7 13.903 -5.000 -1.586 1.00 0.00 H new ATOM 0 HB3 SER A 7 14.768 -3.651 -0.878 1.00 0.00 H new ATOM 0 HG SER A 7 12.153 -4.063 0.066 1.00 0.00 H new ATOM 110 N CYS A 8 11.336 -3.830 -3.631 1.00 0.00 N ATOM 111 CA CYS A 8 10.031 -4.332 -4.115 1.00 0.00 C ATOM 112 C CYS A 8 10.197 -5.590 -4.978 1.00 0.00 C ATOM 113 O CYS A 8 11.327 -6.021 -5.257 1.00 0.00 O ATOM 114 CB CYS A 8 9.298 -3.239 -4.925 1.00 0.00 C ATOM 115 SG CYS A 8 10.150 -2.766 -6.461 1.00 0.00 S ATOM 0 H CYS A 8 12.011 -3.652 -4.374 1.00 0.00 H new ATOM 0 HA CYS A 8 9.436 -4.593 -3.240 1.00 0.00 H new ATOM 0 HB2 CYS A 8 8.296 -3.592 -5.170 1.00 0.00 H new ATOM 0 HB3 CYS A 8 9.180 -2.354 -4.299 1.00 0.00 H new ATOM 120 N ARG A 9 9.051 -6.185 -5.378 1.00 0.00 N ATOM 121 CA ARG A 9 9.002 -7.356 -6.281 1.00 0.00 C ATOM 122 C ARG A 9 9.264 -6.911 -7.740 1.00 0.00 C ATOM 123 O ARG A 9 9.269 -5.717 -8.029 1.00 0.00 O ATOM 124 CB ARG A 9 7.637 -8.107 -6.149 1.00 0.00 C ATOM 125 CG ARG A 9 7.433 -8.873 -4.810 1.00 0.00 C ATOM 126 CD ARG A 9 7.306 -7.952 -3.588 1.00 0.00 C ATOM 127 NE ARG A 9 7.436 -8.658 -2.307 1.00 0.00 N ATOM 128 CZ ARG A 9 7.929 -8.120 -1.172 1.00 0.00 C ATOM 129 NH1 ARG A 9 8.323 -6.846 -1.119 1.00 0.00 N ATOM 130 NH2 ARG A 9 8.004 -8.863 -0.087 1.00 0.00 N ATOM 0 H ARG A 9 8.129 -5.864 -5.082 1.00 0.00 H new ATOM 0 HA ARG A 9 9.786 -8.056 -5.991 1.00 0.00 H new ATOM 0 HB2 ARG A 9 6.829 -7.384 -6.263 1.00 0.00 H new ATOM 0 HB3 ARG A 9 7.549 -8.816 -6.972 1.00 0.00 H new ATOM 0 HG2 ARG A 9 6.536 -9.488 -4.886 1.00 0.00 H new ATOM 0 HG3 ARG A 9 8.273 -9.551 -4.658 1.00 0.00 H new ATOM 0 HD2 ARG A 9 8.070 -7.177 -3.646 1.00 0.00 H new ATOM 0 HD3 ARG A 9 6.339 -7.449 -3.620 1.00 0.00 H new ATOM 0 HE ARG A 9 7.130 -9.630 -2.272 1.00 0.00 H new ATOM 0 HH11 ARG A 9 8.255 -6.256 -1.948 1.00 0.00 H new ATOM 0 HH12 ARG A 9 8.692 -6.462 -0.249 1.00 0.00 H new ATOM 0 HH21 ARG A 9 7.691 -9.834 -0.111 1.00 0.00 H new ATOM 0 HH22 ARG A 9 8.375 -8.468 0.777 1.00 0.00 H new ATOM 144 N ARG A 10 9.461 -7.887 -8.646 1.00 0.00 N ATOM 145 CA ARG A 10 9.901 -7.642 -10.043 1.00 0.00 C ATOM 146 C ARG A 10 8.977 -6.667 -10.809 1.00 0.00 C ATOM 147 O ARG A 10 9.432 -5.630 -11.299 1.00 0.00 O ATOM 148 CB ARG A 10 10.011 -8.995 -10.793 1.00 0.00 C ATOM 149 CG ARG A 10 10.354 -8.882 -12.298 1.00 0.00 C ATOM 150 CD ARG A 10 10.422 -10.250 -12.990 1.00 0.00 C ATOM 151 NE ARG A 10 9.187 -11.037 -12.779 1.00 0.00 N ATOM 152 CZ ARG A 10 9.141 -12.359 -12.513 1.00 0.00 C ATOM 153 NH1 ARG A 10 10.253 -13.087 -12.446 1.00 0.00 N ATOM 154 NH2 ARG A 10 7.972 -12.950 -12.313 1.00 0.00 N ATOM 0 H ARG A 10 9.320 -8.875 -8.434 1.00 0.00 H new ATOM 0 HA ARG A 10 10.877 -7.159 -9.998 1.00 0.00 H new ATOM 0 HB2 ARG A 10 10.774 -9.602 -10.306 1.00 0.00 H new ATOM 0 HB3 ARG A 10 9.066 -9.528 -10.690 1.00 0.00 H new ATOM 0 HG2 ARG A 10 9.604 -8.265 -12.793 1.00 0.00 H new ATOM 0 HG3 ARG A 10 11.311 -8.373 -12.412 1.00 0.00 H new ATOM 0 HD2 ARG A 10 10.584 -10.109 -14.059 1.00 0.00 H new ATOM 0 HD3 ARG A 10 11.277 -10.808 -12.609 1.00 0.00 H new ATOM 0 HE ARG A 10 8.298 -10.540 -12.840 1.00 0.00 H new ATOM 0 HH11 ARG A 10 11.161 -12.647 -12.597 1.00 0.00 H new ATOM 0 HH12 ARG A 10 10.198 -14.085 -12.244 1.00 0.00 H new ATOM 0 HH21 ARG A 10 7.111 -12.406 -12.360 1.00 0.00 H new ATOM 0 HH22 ARG A 10 7.934 -13.949 -12.112 1.00 0.00 H new ATOM 168 N THR A 11 7.683 -7.010 -10.897 1.00 0.00 N ATOM 169 CA THR A 11 6.692 -6.196 -11.630 1.00 0.00 C ATOM 170 C THR A 11 5.267 -6.494 -11.108 1.00 0.00 C ATOM 171 O THR A 11 4.269 -6.258 -11.798 1.00 0.00 O ATOM 172 CB THR A 11 6.804 -6.438 -13.186 1.00 0.00 C ATOM 173 OG1 THR A 11 5.933 -5.551 -13.915 1.00 0.00 O ATOM 174 CG2 THR A 11 6.484 -7.895 -13.567 1.00 0.00 C ATOM 0 H THR A 11 7.293 -7.850 -10.468 1.00 0.00 H new ATOM 0 HA THR A 11 6.903 -5.142 -11.451 1.00 0.00 H new ATOM 0 HB THR A 11 7.839 -6.230 -13.458 1.00 0.00 H new ATOM 0 HG1 THR A 11 5.071 -5.485 -13.453 1.00 0.00 H new ATOM 0 HG21 THR A 11 6.573 -8.017 -14.647 1.00 0.00 H new ATOM 0 HG22 THR A 11 7.185 -8.564 -13.067 1.00 0.00 H new ATOM 0 HG23 THR A 11 5.467 -8.137 -13.257 1.00 0.00 H new ATOM 182 N SER A 12 5.186 -6.924 -9.831 1.00 0.00 N ATOM 183 CA SER A 12 3.922 -7.292 -9.155 1.00 0.00 C ATOM 184 C SER A 12 3.117 -6.043 -8.699 1.00 0.00 C ATOM 185 O SER A 12 2.137 -6.180 -7.952 1.00 0.00 O ATOM 186 CB SER A 12 4.258 -8.194 -7.939 1.00 0.00 C ATOM 187 OG SER A 12 5.055 -9.308 -8.329 1.00 0.00 O ATOM 0 H SER A 12 6.006 -7.027 -9.233 1.00 0.00 H new ATOM 0 HA SER A 12 3.291 -7.829 -9.863 1.00 0.00 H new ATOM 0 HB2 SER A 12 4.787 -7.611 -7.185 1.00 0.00 H new ATOM 0 HB3 SER A 12 3.335 -8.547 -7.479 1.00 0.00 H new ATOM 0 HG SER A 12 5.254 -9.859 -7.543 1.00 0.00 H new ATOM 193 N TYR A 13 3.551 -4.833 -9.154 1.00 0.00 N ATOM 194 CA TYR A 13 2.920 -3.532 -8.823 1.00 0.00 C ATOM 195 C TYR A 13 2.996 -3.250 -7.309 1.00 0.00 C ATOM 196 O TYR A 13 2.144 -2.555 -6.741 1.00 0.00 O ATOM 197 CB TYR A 13 1.462 -3.461 -9.370 1.00 0.00 C ATOM 198 CG TYR A 13 1.377 -3.489 -10.911 1.00 0.00 C ATOM 199 CD1 TYR A 13 1.427 -2.306 -11.657 1.00 0.00 C ATOM 200 CD2 TYR A 13 1.249 -4.693 -11.613 1.00 0.00 C ATOM 201 CE1 TYR A 13 1.363 -2.325 -13.041 1.00 0.00 C ATOM 202 CE2 TYR A 13 1.184 -4.714 -12.999 1.00 0.00 C ATOM 203 CZ TYR A 13 1.236 -3.529 -13.704 1.00 0.00 C ATOM 204 OH TYR A 13 1.171 -3.549 -15.084 1.00 0.00 O ATOM 0 H TYR A 13 4.360 -4.738 -9.768 1.00 0.00 H new ATOM 0 HA TYR A 13 3.482 -2.741 -9.320 1.00 0.00 H new ATOM 0 HB2 TYR A 13 0.891 -4.298 -8.968 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.990 -2.549 -9.005 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.517 -1.360 -11.144 1.00 0.00 H new ATOM 0 HD2 TYR A 13 1.200 -5.623 -11.066 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.412 -1.401 -13.599 1.00 0.00 H new ATOM 0 HE2 TYR A 13 1.093 -5.654 -13.524 1.00 0.00 H new ATOM 0 HH TYR A 13 1.084 -4.475 -15.394 1.00 0.00 H new ATOM 214 N ASP A 14 4.072 -3.776 -6.683 1.00 0.00 N ATOM 215 CA ASP A 14 4.333 -3.646 -5.236 1.00 0.00 C ATOM 216 C ASP A 14 4.655 -2.190 -4.839 1.00 0.00 C ATOM 217 O ASP A 14 4.518 -1.830 -3.685 1.00 0.00 O ATOM 218 CB ASP A 14 5.479 -4.619 -4.817 1.00 0.00 C ATOM 219 CG ASP A 14 5.796 -4.642 -3.301 1.00 0.00 C ATOM 220 OD1 ASP A 14 4.873 -4.527 -2.469 1.00 0.00 O ATOM 221 OD2 ASP A 14 6.979 -4.806 -2.933 1.00 0.00 O ATOM 0 H ASP A 14 4.790 -4.308 -7.175 1.00 0.00 H new ATOM 0 HA ASP A 14 3.426 -3.921 -4.698 1.00 0.00 H new ATOM 0 HB2 ASP A 14 5.212 -5.628 -5.133 1.00 0.00 H new ATOM 0 HB3 ASP A 14 6.384 -4.345 -5.358 1.00 0.00 H new ATOM 226 N CYS A 15 5.083 -1.355 -5.795 1.00 0.00 N ATOM 227 CA CYS A 15 5.309 0.085 -5.542 1.00 0.00 C ATOM 228 C CYS A 15 4.055 0.907 -5.876 1.00 0.00 C ATOM 229 O CYS A 15 3.299 0.565 -6.791 1.00 0.00 O ATOM 230 CB CYS A 15 6.504 0.592 -6.368 1.00 0.00 C ATOM 231 SG CYS A 15 8.070 -0.233 -5.964 1.00 0.00 S ATOM 0 H CYS A 15 5.281 -1.646 -6.752 1.00 0.00 H new ATOM 0 HA CYS A 15 5.529 0.210 -4.482 1.00 0.00 H new ATOM 0 HB2 CYS A 15 6.290 0.448 -7.427 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.616 1.664 -6.208 1.00 0.00 H new ATOM 236 N CYS A 16 3.831 1.982 -5.106 1.00 0.00 N ATOM 237 CA CYS A 16 2.854 3.025 -5.451 1.00 0.00 C ATOM 238 C CYS A 16 3.531 4.061 -6.367 1.00 0.00 C ATOM 239 O CYS A 16 3.024 4.390 -7.447 1.00 0.00 O ATOM 240 CB CYS A 16 2.294 3.702 -4.176 1.00 0.00 C ATOM 241 SG CYS A 16 1.125 2.675 -3.224 1.00 0.00 S ATOM 0 H CYS A 16 4.321 2.153 -4.228 1.00 0.00 H new ATOM 0 HA CYS A 16 2.013 2.571 -5.976 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.128 3.975 -3.529 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.795 4.628 -4.461 1.00 0.00 H new ATOM 246 N THR A 17 4.699 4.541 -5.916 1.00 0.00 N ATOM 247 CA THR A 17 5.518 5.537 -6.631 1.00 0.00 C ATOM 248 C THR A 17 6.962 5.006 -6.775 1.00 0.00 C ATOM 249 O THR A 17 7.677 4.848 -5.772 1.00 0.00 O ATOM 250 CB THR A 17 5.499 6.915 -5.873 1.00 0.00 C ATOM 251 OG1 THR A 17 5.684 6.685 -4.458 1.00 0.00 O ATOM 252 CG2 THR A 17 4.193 7.706 -6.101 1.00 0.00 C ATOM 0 H THR A 17 5.110 4.245 -5.031 1.00 0.00 H new ATOM 0 HA THR A 17 5.101 5.700 -7.625 1.00 0.00 H new ATOM 0 HB THR A 17 6.313 7.518 -6.276 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.396 6.025 -4.324 1.00 0.00 H new ATOM 0 HG21 THR A 17 4.238 8.648 -5.554 1.00 0.00 H new ATOM 0 HG22 THR A 17 4.072 7.910 -7.165 1.00 0.00 H new ATOM 0 HG23 THR A 17 3.346 7.120 -5.746 1.00 0.00 H new ATOM 260 N GLY A 18 7.362 4.706 -8.029 1.00 0.00 N ATOM 261 CA GLY A 18 8.679 4.139 -8.344 1.00 0.00 C ATOM 262 C GLY A 18 8.546 2.897 -9.218 1.00 0.00 C ATOM 263 O GLY A 18 7.653 2.074 -8.988 1.00 0.00 O ATOM 0 H GLY A 18 6.775 4.853 -8.850 1.00 0.00 H new ATOM 0 HA2 GLY A 18 9.287 4.885 -8.856 1.00 0.00 H new ATOM 0 HA3 GLY A 18 9.199 3.884 -7.421 1.00 0.00 H new ATOM 267 N SER A 19 9.407 2.765 -10.236 1.00 0.00 N ATOM 268 CA SER A 19 9.418 1.587 -11.125 1.00 0.00 C ATOM 269 C SER A 19 10.361 0.510 -10.543 1.00 0.00 C ATOM 270 O SER A 19 11.494 0.814 -10.165 1.00 0.00 O ATOM 271 CB SER A 19 9.850 2.003 -12.548 1.00 0.00 C ATOM 272 OG SER A 19 9.019 3.043 -13.054 1.00 0.00 O ATOM 0 H SER A 19 10.112 3.464 -10.469 1.00 0.00 H new ATOM 0 HA SER A 19 8.415 1.166 -11.190 1.00 0.00 H new ATOM 0 HB2 SER A 19 10.887 2.337 -12.533 1.00 0.00 H new ATOM 0 HB3 SER A 19 9.803 1.140 -13.212 1.00 0.00 H new ATOM 0 HG SER A 19 9.315 3.289 -13.955 1.00 0.00 H new ATOM 278 N CYS A 20 9.875 -0.736 -10.472 1.00 0.00 N ATOM 279 CA CYS A 20 10.590 -1.852 -9.817 1.00 0.00 C ATOM 280 C CYS A 20 11.706 -2.460 -10.700 1.00 0.00 C ATOM 281 O CYS A 20 11.434 -3.033 -11.753 1.00 0.00 O ATOM 282 CB CYS A 20 9.575 -2.928 -9.387 1.00 0.00 C ATOM 283 SG CYS A 20 8.691 -2.518 -7.850 1.00 0.00 S ATOM 0 H CYS A 20 8.973 -1.005 -10.866 1.00 0.00 H new ATOM 0 HA CYS A 20 11.094 -1.449 -8.938 1.00 0.00 H new ATOM 0 HB2 CYS A 20 8.849 -3.072 -10.187 1.00 0.00 H new ATOM 0 HB3 CYS A 20 10.096 -3.876 -9.255 1.00 0.00 H new ATOM 288 N ARG A 21 12.968 -2.319 -10.245 1.00 0.00 N ATOM 289 CA ARG A 21 14.151 -2.969 -10.855 1.00 0.00 C ATOM 290 C ARG A 21 14.584 -4.180 -9.986 1.00 0.00 C ATOM 291 O ARG A 21 13.841 -4.601 -9.084 1.00 0.00 O ATOM 292 CB ARG A 21 15.329 -1.957 -11.007 1.00 0.00 C ATOM 293 CG ARG A 21 15.216 -0.946 -12.173 1.00 0.00 C ATOM 294 CD ARG A 21 14.094 0.087 -11.998 1.00 0.00 C ATOM 295 NE ARG A 21 14.080 1.086 -13.084 1.00 0.00 N ATOM 296 CZ ARG A 21 13.550 2.322 -12.987 1.00 0.00 C ATOM 297 NH1 ARG A 21 13.016 2.748 -11.844 1.00 0.00 N ATOM 298 NH2 ARG A 21 13.570 3.135 -14.033 1.00 0.00 N ATOM 0 H ARG A 21 13.199 -1.744 -9.435 1.00 0.00 H new ATOM 0 HA ARG A 21 13.883 -3.319 -11.852 1.00 0.00 H new ATOM 0 HB2 ARG A 21 15.422 -1.397 -10.076 1.00 0.00 H new ATOM 0 HB3 ARG A 21 16.252 -2.523 -11.132 1.00 0.00 H new ATOM 0 HG2 ARG A 21 16.166 -0.421 -12.279 1.00 0.00 H new ATOM 0 HG3 ARG A 21 15.050 -1.494 -13.100 1.00 0.00 H new ATOM 0 HD2 ARG A 21 13.133 -0.426 -11.966 1.00 0.00 H new ATOM 0 HD3 ARG A 21 14.216 0.595 -11.041 1.00 0.00 H new ATOM 0 HE ARG A 21 14.503 0.822 -13.974 1.00 0.00 H new ATOM 0 HH11 ARG A 21 13.004 2.137 -11.027 1.00 0.00 H new ATOM 0 HH12 ARG A 21 12.619 3.686 -11.785 1.00 0.00 H new ATOM 0 HH21 ARG A 21 13.986 2.826 -14.911 1.00 0.00 H new ATOM 0 HH22 ARG A 21 13.169 4.070 -13.960 1.00 0.00 H new ATOM 312 N ASN A 22 15.789 -4.724 -10.281 1.00 0.00 N ATOM 313 CA ASN A 22 16.364 -5.922 -9.614 1.00 0.00 C ATOM 314 C ASN A 22 16.367 -5.796 -8.069 1.00 0.00 C ATOM 315 O ASN A 22 17.211 -5.096 -7.489 1.00 0.00 O ATOM 316 CB ASN A 22 17.803 -6.181 -10.157 1.00 0.00 C ATOM 317 CG ASN A 22 18.497 -7.422 -9.569 1.00 0.00 C ATOM 318 OD1 ASN A 22 17.852 -8.416 -9.229 1.00 0.00 O ATOM 319 ND2 ASN A 22 19.823 -7.370 -9.459 1.00 0.00 N ATOM 0 H ASN A 22 16.400 -4.338 -11.000 1.00 0.00 H new ATOM 0 HA ASN A 22 15.728 -6.775 -9.851 1.00 0.00 H new ATOM 0 HB2 ASN A 22 17.754 -6.288 -11.241 1.00 0.00 H new ATOM 0 HB3 ASN A 22 18.418 -5.305 -9.950 1.00 0.00 H new ATOM 0 HD21 ASN A 22 20.335 -8.168 -9.084 1.00 0.00 H new ATOM 0 HD22 ASN A 22 20.326 -6.532 -9.750 1.00 0.00 H new ATOM 326 N GLY A 23 15.348 -6.429 -7.437 1.00 0.00 N ATOM 327 CA GLY A 23 15.237 -6.502 -5.975 1.00 0.00 C ATOM 328 C GLY A 23 14.847 -5.182 -5.298 1.00 0.00 C ATOM 329 O GLY A 23 14.744 -5.132 -4.069 1.00 0.00 O ATOM 0 H GLY A 23 14.589 -6.898 -7.931 1.00 0.00 H new ATOM 0 HA2 GLY A 23 14.497 -7.260 -5.717 1.00 0.00 H new ATOM 0 HA3 GLY A 23 16.191 -6.836 -5.567 1.00 0.00 H new ATOM 333 N LYS A 24 14.636 -4.110 -6.096 1.00 0.00 N ATOM 334 CA LYS A 24 14.497 -2.727 -5.572 1.00 0.00 C ATOM 335 C LYS A 24 13.355 -1.971 -6.257 1.00 0.00 C ATOM 336 O LYS A 24 12.994 -2.271 -7.388 1.00 0.00 O ATOM 337 CB LYS A 24 15.809 -1.925 -5.781 1.00 0.00 C ATOM 338 CG LYS A 24 17.060 -2.504 -5.085 1.00 0.00 C ATOM 339 CD LYS A 24 18.347 -1.695 -5.370 1.00 0.00 C ATOM 340 CE LYS A 24 18.838 -1.781 -6.838 1.00 0.00 C ATOM 341 NZ LYS A 24 17.988 -1.011 -7.799 1.00 0.00 N ATOM 0 H LYS A 24 14.558 -4.175 -7.111 1.00 0.00 H new ATOM 0 HA LYS A 24 14.277 -2.817 -4.508 1.00 0.00 H new ATOM 0 HB2 LYS A 24 16.008 -1.859 -6.851 1.00 0.00 H new ATOM 0 HB3 LYS A 24 15.653 -0.907 -5.422 1.00 0.00 H new ATOM 0 HG2 LYS A 24 16.888 -2.533 -4.009 1.00 0.00 H new ATOM 0 HG3 LYS A 24 17.206 -3.533 -5.412 1.00 0.00 H new ATOM 0 HD2 LYS A 24 18.169 -0.649 -5.119 1.00 0.00 H new ATOM 0 HD3 LYS A 24 19.140 -2.051 -4.712 1.00 0.00 H new ATOM 0 HE2 LYS A 24 19.861 -1.410 -6.893 1.00 0.00 H new ATOM 0 HE3 LYS A 24 18.862 -2.827 -7.144 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 18.597 -0.469 -8.445 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 17.401 -1.670 -8.349 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 17.374 -0.357 -7.273 1.00 0.00 H new ATOM 355 N CYS A 25 12.826 -0.964 -5.556 1.00 0.00 N ATOM 356 CA CYS A 25 11.866 -0.006 -6.115 1.00 0.00 C ATOM 357 C CYS A 25 12.672 1.177 -6.653 1.00 0.00 C ATOM 358 O CYS A 25 12.954 2.131 -5.929 1.00 0.00 O ATOM 359 CB CYS A 25 10.859 0.424 -5.027 1.00 0.00 C ATOM 360 SG CYS A 25 9.390 1.282 -5.676 1.00 0.00 S ATOM 0 H CYS A 25 13.053 -0.789 -4.577 1.00 0.00 H new ATOM 0 HA CYS A 25 11.283 -0.446 -6.924 1.00 0.00 H new ATOM 0 HB2 CYS A 25 10.537 -0.459 -4.475 1.00 0.00 H new ATOM 0 HB3 CYS A 25 11.365 1.078 -4.316 1.00 0.00 H new HETATM 365 N NH2 A 26 13.118 1.058 -7.911 1.00 0.00 N TER 367 NH2 A 26