USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 176 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 CYS N :NH3+ -120:sc= 0.137 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0185) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl -147:sc= -0.369 (180deg=-1.95!) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.305 USER MOD Single : A 17 THR OG1 : rot -62:sc= 1.04 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 11.436 2.474 -4.699 1.00 0.00 N ATOM 2 CA CYS A 1 10.427 2.183 -3.640 1.00 0.00 C ATOM 3 C CYS A 1 9.290 3.203 -3.719 1.00 0.00 C ATOM 4 O CYS A 1 9.319 4.119 -4.515 1.00 0.00 O ATOM 5 CB CYS A 1 11.096 2.250 -2.267 1.00 0.00 C ATOM 6 SG CYS A 1 11.403 3.972 -1.800 1.00 0.00 S ATOM 0 H1 CYS A 1 11.522 1.653 -5.332 1.00 0.00 H new ATOM 0 H2 CYS A 1 11.134 3.304 -5.248 1.00 0.00 H new ATOM 0 H3 CYS A 1 12.357 2.668 -4.257 1.00 0.00 H new ATOM 0 HA CYS A 1 10.018 1.184 -3.790 1.00 0.00 H new ATOM 0 HB2 CYS A 1 10.460 1.772 -1.522 1.00 0.00 H new ATOM 0 HB3 CYS A 1 12.036 1.698 -2.286 1.00 0.00 H new ATOM 13 N LYS A 2 8.283 3.051 -2.900 1.00 0.00 N ATOM 14 CA LYS A 2 7.149 4.012 -2.939 1.00 0.00 C ATOM 15 C LYS A 2 6.988 4.689 -1.579 1.00 0.00 C ATOM 16 O LYS A 2 7.552 4.270 -0.592 1.00 0.00 O ATOM 17 CB LYS A 2 5.860 3.271 -3.291 1.00 0.00 C ATOM 18 CG LYS A 2 5.716 3.192 -4.809 1.00 0.00 C ATOM 19 CD LYS A 2 4.648 4.184 -5.275 1.00 0.00 C ATOM 20 CE LYS A 2 4.194 3.818 -6.690 1.00 0.00 C ATOM 21 NZ LYS A 2 2.823 3.235 -6.637 1.00 0.00 N ATOM 0 H LYS A 2 8.199 2.305 -2.209 1.00 0.00 H new ATOM 0 HA LYS A 2 7.354 4.770 -3.695 1.00 0.00 H new ATOM 0 HB2 LYS A 2 5.876 2.268 -2.864 1.00 0.00 H new ATOM 0 HB3 LYS A 2 5.002 3.787 -2.860 1.00 0.00 H new ATOM 0 HG2 LYS A 2 6.669 3.417 -5.287 1.00 0.00 H new ATOM 0 HG3 LYS A 2 5.441 2.180 -5.106 1.00 0.00 H new ATOM 0 HD2 LYS A 2 3.798 4.167 -4.593 1.00 0.00 H new ATOM 0 HD3 LYS A 2 5.047 5.198 -5.261 1.00 0.00 H new ATOM 0 HE2 LYS A 2 4.200 4.703 -7.326 1.00 0.00 H new ATOM 0 HE3 LYS A 2 4.888 3.103 -7.133 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 2.514 2.986 -7.598 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 2.832 2.381 -6.044 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 2.165 3.931 -6.231 1.00 0.00 H new ATOM 35 N GLY A 3 6.215 5.739 -1.524 1.00 0.00 N ATOM 36 CA GLY A 3 6.012 6.452 -0.231 1.00 0.00 C ATOM 37 C GLY A 3 4.649 6.080 0.355 1.00 0.00 C ATOM 38 O GLY A 3 3.788 5.564 -0.330 1.00 0.00 O ATOM 0 H GLY A 3 5.715 6.134 -2.320 1.00 0.00 H new ATOM 0 HA2 GLY A 3 6.804 6.187 0.469 1.00 0.00 H new ATOM 0 HA3 GLY A 3 6.070 7.529 -0.386 1.00 0.00 H new ATOM 42 N LYS A 4 4.446 6.333 1.621 1.00 0.00 N ATOM 43 CA LYS A 4 3.143 5.989 2.247 1.00 0.00 C ATOM 44 C LYS A 4 2.006 6.624 1.457 1.00 0.00 C ATOM 45 O LYS A 4 2.200 7.544 0.686 1.00 0.00 O ATOM 46 CB LYS A 4 3.107 6.506 3.683 1.00 0.00 C ATOM 47 CG LYS A 4 2.647 5.381 4.607 1.00 0.00 C ATOM 48 CD LYS A 4 1.543 5.895 5.533 1.00 0.00 C ATOM 49 CE LYS A 4 1.899 5.560 6.983 1.00 0.00 C ATOM 50 NZ LYS A 4 1.819 4.086 7.186 1.00 0.00 N ATOM 0 H LYS A 4 5.128 6.763 2.246 1.00 0.00 H new ATOM 0 HA LYS A 4 3.026 4.905 2.246 1.00 0.00 H new ATOM 0 HB2 LYS A 4 4.095 6.857 3.981 1.00 0.00 H new ATOM 0 HB3 LYS A 4 2.430 7.356 3.760 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.279 4.541 4.018 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.488 5.014 5.196 1.00 0.00 H new ATOM 0 HD2 LYS A 4 1.427 6.972 5.415 1.00 0.00 H new ATOM 0 HD3 LYS A 4 0.589 5.440 5.267 1.00 0.00 H new ATOM 0 HE2 LYS A 4 2.903 5.916 7.214 1.00 0.00 H new ATOM 0 HE3 LYS A 4 1.216 6.069 7.663 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 1.944 3.867 8.195 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 0.890 3.742 6.869 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 2.567 3.619 6.635 1.00 0.00 H new ATOM 64 N GLY A 5 0.814 6.134 1.646 1.00 0.00 N ATOM 65 CA GLY A 5 -0.357 6.694 0.911 1.00 0.00 C ATOM 66 C GLY A 5 -0.047 6.781 -0.585 1.00 0.00 C ATOM 67 O GLY A 5 -0.703 7.489 -1.322 1.00 0.00 O ATOM 0 H GLY A 5 0.597 5.366 2.281 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -1.232 6.065 1.073 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -0.600 7.684 1.298 1.00 0.00 H new ATOM 71 N ALA A 6 0.945 6.065 -1.047 1.00 0.00 N ATOM 72 CA ALA A 6 1.287 6.112 -2.499 1.00 0.00 C ATOM 73 C ALA A 6 0.345 5.212 -3.303 1.00 0.00 C ATOM 74 O ALA A 6 0.621 4.880 -4.436 1.00 0.00 O ATOM 75 CB ALA A 6 2.732 5.652 -2.694 1.00 0.00 C ATOM 0 H ALA A 6 1.532 5.451 -0.482 1.00 0.00 H new ATOM 0 HA ALA A 6 1.175 7.136 -2.855 1.00 0.00 H new ATOM 0 HB1 ALA A 6 2.985 5.685 -3.754 1.00 0.00 H new ATOM 0 HB2 ALA A 6 3.401 6.311 -2.141 1.00 0.00 H new ATOM 0 HB3 ALA A 6 2.842 4.632 -2.327 1.00 0.00 H new ATOM 81 N LYS A 7 -0.766 4.836 -2.733 1.00 0.00 N ATOM 82 CA LYS A 7 -1.743 3.974 -3.442 1.00 0.00 C ATOM 83 C LYS A 7 -1.083 2.719 -3.996 1.00 0.00 C ATOM 84 O LYS A 7 -0.080 2.756 -4.678 1.00 0.00 O ATOM 85 CB LYS A 7 -2.404 4.769 -4.549 1.00 0.00 C ATOM 86 CG LYS A 7 -3.545 5.532 -3.906 1.00 0.00 C ATOM 87 CD LYS A 7 -3.853 6.797 -4.709 1.00 0.00 C ATOM 88 CE LYS A 7 -5.361 7.063 -4.691 1.00 0.00 C ATOM 89 NZ LYS A 7 -5.897 6.995 -6.080 1.00 0.00 N ATOM 0 H LYS A 7 -1.040 5.097 -1.786 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.501 3.649 -2.729 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -1.693 5.452 -5.014 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.772 4.109 -5.334 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.432 4.900 -3.855 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.283 5.797 -2.882 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.319 7.648 -4.286 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.506 6.681 -5.736 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -5.863 6.329 -4.060 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.562 8.044 -4.260 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -6.921 7.176 -6.066 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.427 7.712 -6.669 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -5.718 6.050 -6.475 1.00 0.00 H new ATOM 103 N CYS A 8 -1.663 1.599 -3.704 1.00 0.00 N ATOM 104 CA CYS A 8 -1.097 0.316 -4.205 1.00 0.00 C ATOM 105 C CYS A 8 -2.099 -0.821 -4.002 1.00 0.00 C ATOM 106 O CYS A 8 -3.254 -0.600 -3.698 1.00 0.00 O ATOM 107 CB CYS A 8 0.205 -0.001 -3.462 1.00 0.00 C ATOM 108 SG CYS A 8 0.090 0.476 -1.735 1.00 0.00 S ATOM 0 H CYS A 8 -2.507 1.510 -3.139 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.890 0.415 -5.270 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.420 -1.067 -3.535 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.035 0.525 -3.934 1.00 0.00 H new ATOM 113 N SER A 9 -1.662 -2.038 -4.182 1.00 0.00 N ATOM 114 CA SER A 9 -2.582 -3.196 -4.016 1.00 0.00 C ATOM 115 C SER A 9 -2.483 -3.729 -2.580 1.00 0.00 C ATOM 116 O SER A 9 -2.578 -2.978 -1.628 1.00 0.00 O ATOM 117 CB SER A 9 -2.188 -4.287 -5.014 1.00 0.00 C ATOM 118 OG SER A 9 -2.334 -3.788 -6.337 1.00 0.00 O ATOM 0 H SER A 9 -0.704 -2.279 -4.438 1.00 0.00 H new ATOM 0 HA SER A 9 -3.610 -2.887 -4.204 1.00 0.00 H new ATOM 0 HB2 SER A 9 -1.158 -4.598 -4.842 1.00 0.00 H new ATOM 0 HB3 SER A 9 -2.815 -5.168 -4.874 1.00 0.00 H new ATOM 0 HG SER A 9 -2.081 -4.484 -6.979 1.00 0.00 H new ATOM 124 N ARG A 10 -2.299 -5.014 -2.405 1.00 0.00 N ATOM 125 CA ARG A 10 -2.205 -5.569 -1.028 1.00 0.00 C ATOM 126 C ARG A 10 -1.079 -6.602 -0.972 1.00 0.00 C ATOM 127 O ARG A 10 -1.183 -7.676 -1.529 1.00 0.00 O ATOM 128 CB ARG A 10 -3.534 -6.237 -0.662 1.00 0.00 C ATOM 129 CG ARG A 10 -3.369 -7.040 0.629 1.00 0.00 C ATOM 130 CD ARG A 10 -2.758 -6.149 1.711 1.00 0.00 C ATOM 131 NE ARG A 10 -3.109 -6.688 3.055 1.00 0.00 N ATOM 132 CZ ARG A 10 -2.464 -6.278 4.114 1.00 0.00 C ATOM 133 NH1 ARG A 10 -1.508 -5.395 3.999 1.00 0.00 N ATOM 134 NH2 ARG A 10 -2.778 -6.749 5.290 1.00 0.00 N ATOM 0 H ARG A 10 -2.211 -5.698 -3.157 1.00 0.00 H new ATOM 0 HA ARG A 10 -1.994 -4.766 -0.321 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -4.309 -5.481 -0.535 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.857 -6.893 -1.471 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -4.336 -7.420 0.959 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -2.730 -7.905 0.452 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -1.675 -6.109 1.595 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -3.128 -5.129 1.609 1.00 0.00 H new ATOM 0 HE ARG A 10 -3.854 -7.378 3.148 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -1.264 -5.024 3.081 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -1.006 -5.076 4.828 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -3.526 -7.436 5.381 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -2.275 -6.430 6.118 1.00 0.00 H new ATOM 148 N LEU A 11 -0.004 -6.282 -0.303 1.00 0.00 N ATOM 149 CA LEU A 11 1.134 -7.242 -0.207 1.00 0.00 C ATOM 150 C LEU A 11 1.939 -7.216 -1.509 1.00 0.00 C ATOM 151 O LEU A 11 2.077 -8.218 -2.183 1.00 0.00 O ATOM 152 CB LEU A 11 0.592 -8.654 0.030 1.00 0.00 C ATOM 153 CG LEU A 11 1.378 -9.321 1.161 1.00 0.00 C ATOM 154 CD1 LEU A 11 0.402 -9.906 2.184 1.00 0.00 C ATOM 155 CD2 LEU A 11 2.245 -10.443 0.583 1.00 0.00 C ATOM 0 H LEU A 11 0.136 -5.396 0.182 1.00 0.00 H new ATOM 0 HA LEU A 11 1.780 -6.956 0.623 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -0.467 -8.610 0.286 1.00 0.00 H new ATOM 0 HB3 LEU A 11 0.675 -9.245 -0.882 1.00 0.00 H new ATOM 0 HG LEU A 11 2.014 -8.582 1.648 1.00 0.00 H new ATOM 0 HD11 LEU A 11 0.961 -10.381 2.990 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.217 -9.108 2.594 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -0.234 -10.646 1.698 1.00 0.00 H new ATOM 0 HD21 LEU A 11 2.806 -10.920 1.387 1.00 0.00 H new ATOM 0 HD22 LEU A 11 1.608 -11.182 0.097 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.939 -10.027 -0.147 1.00 0.00 H new ATOM 167 N MET A 12 2.473 -6.080 -1.867 1.00 0.00 N ATOM 168 CA MET A 12 3.270 -5.993 -3.124 1.00 0.00 C ATOM 169 C MET A 12 4.710 -5.590 -2.793 1.00 0.00 C ATOM 170 O MET A 12 5.558 -5.512 -3.660 1.00 0.00 O ATOM 171 CB MET A 12 2.641 -4.953 -4.053 1.00 0.00 C ATOM 172 CG MET A 12 1.588 -5.627 -4.934 1.00 0.00 C ATOM 173 SD MET A 12 2.388 -6.830 -6.023 1.00 0.00 S ATOM 174 CE MET A 12 3.452 -5.663 -6.907 1.00 0.00 C ATOM 0 H MET A 12 2.392 -5.208 -1.343 1.00 0.00 H new ATOM 0 HA MET A 12 3.276 -6.964 -3.620 1.00 0.00 H new ATOM 0 HB2 MET A 12 2.184 -4.155 -3.467 1.00 0.00 H new ATOM 0 HB3 MET A 12 3.409 -4.492 -4.674 1.00 0.00 H new ATOM 0 HG2 MET A 12 0.843 -6.123 -4.312 1.00 0.00 H new ATOM 0 HG3 MET A 12 1.062 -4.879 -5.526 1.00 0.00 H new ATOM 0 HE1 MET A 12 3.584 -5.998 -7.936 1.00 0.00 H new ATOM 0 HE2 MET A 12 2.991 -4.675 -6.903 1.00 0.00 H new ATOM 0 HE3 MET A 12 4.423 -5.612 -6.415 1.00 0.00 H new ATOM 184 N TYR A 13 4.996 -5.339 -1.542 1.00 0.00 N ATOM 185 CA TYR A 13 6.383 -4.949 -1.150 1.00 0.00 C ATOM 186 C TYR A 13 6.853 -3.762 -1.995 1.00 0.00 C ATOM 187 O TYR A 13 7.734 -3.888 -2.821 1.00 0.00 O ATOM 188 CB TYR A 13 7.326 -6.133 -1.367 1.00 0.00 C ATOM 189 CG TYR A 13 6.760 -7.355 -0.688 1.00 0.00 C ATOM 190 CD1 TYR A 13 6.080 -7.228 0.527 1.00 0.00 C ATOM 191 CD2 TYR A 13 6.918 -8.616 -1.276 1.00 0.00 C ATOM 192 CE1 TYR A 13 5.555 -8.361 1.157 1.00 0.00 C ATOM 193 CE2 TYR A 13 6.392 -9.750 -0.647 1.00 0.00 C ATOM 194 CZ TYR A 13 5.711 -9.623 0.570 1.00 0.00 C ATOM 195 OH TYR A 13 5.194 -10.742 1.190 1.00 0.00 O ATOM 0 H TYR A 13 4.327 -5.387 -0.773 1.00 0.00 H new ATOM 0 HA TYR A 13 6.389 -4.663 -0.098 1.00 0.00 H new ATOM 0 HB2 TYR A 13 7.452 -6.321 -2.433 1.00 0.00 H new ATOM 0 HB3 TYR A 13 8.313 -5.904 -0.965 1.00 0.00 H new ATOM 0 HD1 TYR A 13 5.960 -6.255 0.979 1.00 0.00 H new ATOM 0 HD2 TYR A 13 7.445 -8.713 -2.214 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.030 -8.263 2.095 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.511 -10.723 -1.100 1.00 0.00 H new ATOM 0 HH TYR A 13 5.389 -11.535 0.649 1.00 0.00 H new ATOM 205 N ASP A 14 6.280 -2.609 -1.785 1.00 0.00 N ATOM 206 CA ASP A 14 6.705 -1.414 -2.573 1.00 0.00 C ATOM 207 C ASP A 14 6.903 -0.218 -1.635 1.00 0.00 C ATOM 208 O ASP A 14 7.713 0.651 -1.891 1.00 0.00 O ATOM 209 CB ASP A 14 5.640 -1.072 -3.616 1.00 0.00 C ATOM 210 CG ASP A 14 4.255 -1.446 -3.084 1.00 0.00 C ATOM 211 OD1 ASP A 14 3.935 -1.037 -1.981 1.00 0.00 O ATOM 212 OD2 ASP A 14 3.539 -2.135 -3.791 1.00 0.00 O ATOM 0 H ASP A 14 5.539 -2.441 -1.105 1.00 0.00 H new ATOM 0 HA ASP A 14 7.645 -1.639 -3.078 1.00 0.00 H new ATOM 0 HB2 ASP A 14 5.675 -0.008 -3.849 1.00 0.00 H new ATOM 0 HB3 ASP A 14 5.841 -1.608 -4.543 1.00 0.00 H new ATOM 217 N CYS A 15 6.175 -0.163 -0.551 1.00 0.00 N ATOM 218 CA CYS A 15 6.334 0.982 0.390 1.00 0.00 C ATOM 219 C CYS A 15 7.754 1.019 0.910 1.00 0.00 C ATOM 220 O CYS A 15 8.252 0.089 1.513 1.00 0.00 O ATOM 221 CB CYS A 15 5.357 0.853 1.553 1.00 0.00 C ATOM 222 SG CYS A 15 3.744 0.325 0.924 1.00 0.00 S ATOM 0 H CYS A 15 5.480 -0.858 -0.278 1.00 0.00 H new ATOM 0 HA CYS A 15 6.120 1.909 -0.142 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.731 0.131 2.279 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.263 1.807 2.072 1.00 0.00 H new ATOM 227 N CYS A 16 8.397 2.109 0.666 1.00 0.00 N ATOM 228 CA CYS A 16 9.792 2.292 1.111 1.00 0.00 C ATOM 229 C CYS A 16 9.924 1.928 2.592 1.00 0.00 C ATOM 230 O CYS A 16 10.928 1.395 3.022 1.00 0.00 O ATOM 231 CB CYS A 16 10.156 3.753 0.905 1.00 0.00 C ATOM 232 SG CYS A 16 11.803 3.857 0.174 1.00 0.00 S ATOM 0 H CYS A 16 8.004 2.905 0.163 1.00 0.00 H new ATOM 0 HA CYS A 16 10.459 1.646 0.540 1.00 0.00 H new ATOM 0 HB2 CYS A 16 9.425 4.234 0.255 1.00 0.00 H new ATOM 0 HB3 CYS A 16 10.133 4.284 1.857 1.00 0.00 H new ATOM 237 N THR A 17 8.923 2.214 3.377 1.00 0.00 N ATOM 238 CA THR A 17 8.999 1.884 4.827 1.00 0.00 C ATOM 239 C THR A 17 7.588 1.677 5.380 1.00 0.00 C ATOM 240 O THR A 17 7.177 2.328 6.319 1.00 0.00 O ATOM 241 CB THR A 17 9.676 3.036 5.575 1.00 0.00 C ATOM 242 OG1 THR A 17 9.607 2.794 6.974 1.00 0.00 O ATOM 243 CG2 THR A 17 8.964 4.348 5.246 1.00 0.00 C ATOM 0 H THR A 17 8.057 2.661 3.077 1.00 0.00 H new ATOM 0 HA THR A 17 9.578 0.970 4.962 1.00 0.00 H new ATOM 0 HB THR A 17 10.720 3.106 5.269 1.00 0.00 H new ATOM 0 HG1 THR A 17 8.669 2.762 7.254 1.00 0.00 H new ATOM 0 HG21 THR A 17 9.447 5.167 5.779 1.00 0.00 H new ATOM 0 HG22 THR A 17 9.017 4.532 4.173 1.00 0.00 H new ATOM 0 HG23 THR A 17 7.920 4.282 5.551 1.00 0.00 H new ATOM 251 N GLY A 18 6.846 0.774 4.803 1.00 0.00 N ATOM 252 CA GLY A 18 5.463 0.523 5.295 1.00 0.00 C ATOM 253 C GLY A 18 4.856 -0.654 4.532 1.00 0.00 C ATOM 254 O GLY A 18 5.558 -1.451 3.941 1.00 0.00 O ATOM 0 H GLY A 18 7.137 0.199 4.012 1.00 0.00 H new ATOM 0 HA2 GLY A 18 5.479 0.308 6.363 1.00 0.00 H new ATOM 0 HA3 GLY A 18 4.850 1.414 5.158 1.00 0.00 H new ATOM 258 N SER A 19 3.557 -0.770 4.539 1.00 0.00 N ATOM 259 CA SER A 19 2.904 -1.894 3.815 1.00 0.00 C ATOM 260 C SER A 19 1.763 -1.347 2.954 1.00 0.00 C ATOM 261 O SER A 19 1.432 -0.180 3.013 1.00 0.00 O ATOM 262 CB SER A 19 2.344 -2.896 4.826 1.00 0.00 C ATOM 263 OG SER A 19 2.044 -2.220 6.041 1.00 0.00 O ATOM 0 H SER A 19 2.919 -0.133 5.016 1.00 0.00 H new ATOM 0 HA SER A 19 3.636 -2.392 3.179 1.00 0.00 H new ATOM 0 HB2 SER A 19 1.446 -3.368 4.428 1.00 0.00 H new ATOM 0 HB3 SER A 19 3.068 -3.690 5.008 1.00 0.00 H new ATOM 0 HG SER A 19 1.683 -2.859 6.690 1.00 0.00 H new ATOM 269 N CYS A 20 1.158 -2.182 2.154 1.00 0.00 N ATOM 270 CA CYS A 20 0.038 -1.708 1.294 1.00 0.00 C ATOM 271 C CYS A 20 -1.267 -2.338 1.771 1.00 0.00 C ATOM 272 O CYS A 20 -1.641 -3.420 1.364 1.00 0.00 O ATOM 273 CB CYS A 20 0.323 -2.085 -0.155 1.00 0.00 C ATOM 274 SG CYS A 20 1.379 -0.792 -0.840 1.00 0.00 S ATOM 0 H CYS A 20 1.391 -3.171 2.059 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.055 -0.624 1.361 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.816 -3.055 -0.211 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.604 -2.166 -0.722 1.00 0.00 H new ATOM 279 N ARG A 21 -1.962 -1.663 2.647 1.00 0.00 N ATOM 280 CA ARG A 21 -3.240 -2.206 3.176 1.00 0.00 C ATOM 281 C ARG A 21 -4.343 -1.168 2.987 1.00 0.00 C ATOM 282 O ARG A 21 -4.087 0.019 2.925 1.00 0.00 O ATOM 283 CB ARG A 21 -3.082 -2.507 4.666 1.00 0.00 C ATOM 284 CG ARG A 21 -4.022 -3.646 5.057 1.00 0.00 C ATOM 285 CD ARG A 21 -4.844 -3.233 6.276 1.00 0.00 C ATOM 286 NE ARG A 21 -4.252 -3.842 7.500 1.00 0.00 N ATOM 287 CZ ARG A 21 -4.590 -3.398 8.681 1.00 0.00 C ATOM 288 NH1 ARG A 21 -5.446 -2.418 8.796 1.00 0.00 N ATOM 289 NH2 ARG A 21 -4.071 -3.937 9.750 1.00 0.00 N ATOM 0 H ARG A 21 -1.694 -0.752 3.020 1.00 0.00 H new ATOM 0 HA ARG A 21 -3.500 -3.120 2.642 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -2.050 -2.781 4.885 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -3.307 -1.617 5.254 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -4.683 -3.888 4.225 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.448 -4.545 5.280 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -4.859 -2.147 6.367 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -5.878 -3.557 6.158 1.00 0.00 H new ATOM 0 HE ARG A 21 -3.582 -4.606 7.416 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -5.853 -1.996 7.961 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -5.707 -2.075 9.720 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -3.403 -4.703 9.662 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -4.333 -3.592 10.674 1.00 0.00 H new ATOM 303 N SER A 22 -5.569 -1.604 2.887 1.00 0.00 N ATOM 304 CA SER A 22 -6.695 -0.643 2.700 1.00 0.00 C ATOM 305 C SER A 22 -6.761 -0.186 1.237 1.00 0.00 C ATOM 306 O SER A 22 -7.828 0.030 0.700 1.00 0.00 O ATOM 307 CB SER A 22 -6.490 0.568 3.607 1.00 0.00 C ATOM 308 OG SER A 22 -7.748 0.983 4.124 1.00 0.00 O ATOM 0 H SER A 22 -5.841 -2.586 2.927 1.00 0.00 H new ATOM 0 HA SER A 22 -7.631 -1.138 2.959 1.00 0.00 H new ATOM 0 HB2 SER A 22 -5.813 0.316 4.423 1.00 0.00 H new ATOM 0 HB3 SER A 22 -6.027 1.381 3.049 1.00 0.00 H new ATOM 0 HG SER A 22 -7.621 1.759 4.708 1.00 0.00 H new ATOM 314 N GLY A 23 -5.638 -0.040 0.581 1.00 0.00 N ATOM 315 CA GLY A 23 -5.664 0.395 -0.840 1.00 0.00 C ATOM 316 C GLY A 23 -4.454 1.287 -1.146 1.00 0.00 C ATOM 317 O GLY A 23 -4.241 1.678 -2.277 1.00 0.00 O ATOM 0 H GLY A 23 -4.709 -0.204 0.970 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -5.657 -0.477 -1.494 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -6.586 0.939 -1.044 1.00 0.00 H new ATOM 321 N LYS A 24 -3.655 1.622 -0.163 1.00 0.00 N ATOM 322 CA LYS A 24 -2.473 2.493 -0.449 1.00 0.00 C ATOM 323 C LYS A 24 -1.310 2.127 0.463 1.00 0.00 C ATOM 324 O LYS A 24 -1.468 1.470 1.474 1.00 0.00 O ATOM 325 CB LYS A 24 -2.821 3.971 -0.233 1.00 0.00 C ATOM 326 CG LYS A 24 -4.319 4.124 -0.026 1.00 0.00 C ATOM 327 CD LYS A 24 -4.669 5.602 0.153 1.00 0.00 C ATOM 328 CE LYS A 24 -4.883 5.901 1.639 1.00 0.00 C ATOM 329 NZ LYS A 24 -4.878 7.376 1.855 1.00 0.00 N ATOM 0 H LYS A 24 -3.767 1.336 0.810 1.00 0.00 H new ATOM 0 HA LYS A 24 -2.190 2.335 -1.490 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -2.284 4.357 0.633 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -2.502 4.558 -1.094 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -4.857 3.714 -0.881 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -4.634 3.558 0.850 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -3.868 6.227 -0.243 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -5.570 5.844 -0.411 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -5.830 5.477 1.974 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -4.097 5.433 2.232 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -5.023 7.580 2.864 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -3.964 7.768 1.551 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -5.643 7.811 1.301 1.00 0.00 H new ATOM 343 N CYS A 25 -0.140 2.552 0.096 1.00 0.00 N ATOM 344 CA CYS A 25 1.068 2.239 0.915 1.00 0.00 C ATOM 345 C CYS A 25 0.876 2.744 2.343 1.00 0.00 C ATOM 346 O CYS A 25 -0.106 3.390 2.651 1.00 0.00 O ATOM 347 CB CYS A 25 2.299 2.912 0.301 1.00 0.00 C ATOM 348 SG CYS A 25 3.310 1.662 -0.530 1.00 0.00 S ATOM 0 H CYS A 25 0.038 3.107 -0.741 1.00 0.00 H new ATOM 0 HA CYS A 25 1.213 1.159 0.931 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.992 3.679 -0.410 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.881 3.410 1.077 1.00 0.00 H new