USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 180 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 17 SER OG : rot -37:sc= 0.365 USER MOD Set 1.2: A 19 SER OG : rot 180:sc=-0.00785 USER MOD Set 2.1: A 10 LYS NZ :NH3+ -146:sc= -0.48 (180deg=-1.06) USER MOD Set 2.2: A 11 THR OG1 : rot 180:sc= -0.157 USER MOD Set 2.3: A 13 TYR OH : rot 0:sc= 0.838 USER MOD Single : A 1 CYS N :NH3+ -142:sc= 0.438 (180deg=0.0416) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= -0.215 (180deg=-0.215) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 GLN : amide:sc= -1.47 K(o=-1.5,f=-7.6!) USER MOD Single : A 7 SER OG : rot 27:sc= 0.553 USER MOD Single : A 12 SER OG : rot -91:sc= 0.397 USER MOD Single : A 23 SER OG : rot -87:sc= 0.997 USER MOD Single : A 25 LYS NZ :NH3+ -162:sc= 0.101 (180deg=-0.223) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 12.097 -0.499 8.041 1.00 0.00 N ATOM 2 CA CYS A 1 10.677 -0.167 7.733 1.00 0.00 C ATOM 3 C CYS A 1 10.607 1.076 6.830 1.00 0.00 C ATOM 4 O CYS A 1 11.625 1.671 6.529 1.00 0.00 O ATOM 5 CB CYS A 1 9.928 0.089 9.047 1.00 0.00 C ATOM 6 SG CYS A 1 10.725 1.096 10.326 1.00 0.00 S ATOM 0 H1 CYS A 1 12.218 -1.532 8.049 1.00 0.00 H new ATOM 0 H2 CYS A 1 12.716 -0.083 7.316 1.00 0.00 H new ATOM 0 H3 CYS A 1 12.349 -0.114 8.974 1.00 0.00 H new ATOM 0 HA CYS A 1 10.213 -1.000 7.206 1.00 0.00 H new ATOM 0 HB2 CYS A 1 8.978 0.563 8.798 1.00 0.00 H new ATOM 0 HB3 CYS A 1 9.695 -0.880 9.488 1.00 0.00 H new ATOM 13 N LYS A 2 9.412 1.437 6.421 1.00 0.00 N ATOM 14 CA LYS A 2 9.244 2.632 5.535 1.00 0.00 C ATOM 15 C LYS A 2 8.857 3.866 6.354 1.00 0.00 C ATOM 16 O LYS A 2 7.851 3.872 7.035 1.00 0.00 O ATOM 17 CB LYS A 2 8.169 2.317 4.498 1.00 0.00 C ATOM 18 CG LYS A 2 8.777 1.285 3.538 1.00 0.00 C ATOM 19 CD LYS A 2 9.399 1.983 2.312 1.00 0.00 C ATOM 20 CE LYS A 2 10.580 2.916 2.627 1.00 0.00 C ATOM 21 NZ LYS A 2 11.167 3.415 1.351 1.00 0.00 N ATOM 0 H LYS A 2 8.547 0.955 6.663 1.00 0.00 H new ATOM 0 HA LYS A 2 10.187 2.854 5.035 1.00 0.00 H new ATOM 0 HB2 LYS A 2 7.273 1.921 4.976 1.00 0.00 H new ATOM 0 HB3 LYS A 2 7.872 3.218 3.961 1.00 0.00 H new ATOM 0 HG2 LYS A 2 9.539 0.703 4.057 1.00 0.00 H new ATOM 0 HG3 LYS A 2 8.007 0.585 3.213 1.00 0.00 H new ATOM 0 HD2 LYS A 2 9.735 1.220 1.610 1.00 0.00 H new ATOM 0 HD3 LYS A 2 8.623 2.560 1.809 1.00 0.00 H new ATOM 0 HE2 LYS A 2 10.244 3.754 3.238 1.00 0.00 H new ATOM 0 HE3 LYS A 2 11.335 2.383 3.204 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 11.966 4.047 1.560 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 11.501 2.610 0.784 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 10.444 3.938 0.817 1.00 0.00 H new ATOM 35 N LEU A 3 9.672 4.884 6.261 1.00 0.00 N ATOM 36 CA LEU A 3 9.420 6.149 7.007 1.00 0.00 C ATOM 37 C LEU A 3 8.116 6.805 6.510 1.00 0.00 C ATOM 38 O LEU A 3 7.719 6.612 5.378 1.00 0.00 O ATOM 39 CB LEU A 3 10.679 7.024 6.773 1.00 0.00 C ATOM 40 CG LEU A 3 10.758 8.295 7.662 1.00 0.00 C ATOM 41 CD1 LEU A 3 9.833 9.394 7.102 1.00 0.00 C ATOM 42 CD2 LEU A 3 10.432 7.989 9.146 1.00 0.00 C ATOM 0 H LEU A 3 10.516 4.890 5.689 1.00 0.00 H new ATOM 0 HA LEU A 3 9.272 5.995 8.076 1.00 0.00 H new ATOM 0 HB2 LEU A 3 11.566 6.416 6.952 1.00 0.00 H new ATOM 0 HB3 LEU A 3 10.705 7.327 5.726 1.00 0.00 H new ATOM 0 HG LEU A 3 11.786 8.657 7.636 1.00 0.00 H new ATOM 0 HD11 LEU A 3 9.897 10.280 7.734 1.00 0.00 H new ATOM 0 HD12 LEU A 3 10.142 9.648 6.088 1.00 0.00 H new ATOM 0 HD13 LEU A 3 8.805 9.032 7.088 1.00 0.00 H new ATOM 0 HD21 LEU A 3 10.500 8.907 9.730 1.00 0.00 H new ATOM 0 HD22 LEU A 3 9.423 7.585 9.221 1.00 0.00 H new ATOM 0 HD23 LEU A 3 11.144 7.260 9.532 1.00 0.00 H new ATOM 54 N LYS A 4 7.488 7.556 7.382 1.00 0.00 N ATOM 55 CA LYS A 4 6.210 8.253 7.039 1.00 0.00 C ATOM 56 C LYS A 4 6.430 9.173 5.824 1.00 0.00 C ATOM 57 O LYS A 4 7.111 10.176 5.919 1.00 0.00 O ATOM 58 CB LYS A 4 5.765 9.057 8.286 1.00 0.00 C ATOM 59 CG LYS A 4 4.253 9.405 8.221 1.00 0.00 C ATOM 60 CD LYS A 4 4.012 10.735 7.459 1.00 0.00 C ATOM 61 CE LYS A 4 4.260 11.937 8.392 1.00 0.00 C ATOM 62 NZ LYS A 4 4.591 13.144 7.583 1.00 0.00 N ATOM 0 H LYS A 4 7.814 7.718 8.335 1.00 0.00 H new ATOM 0 HA LYS A 4 5.431 7.540 6.770 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.969 8.478 9.187 1.00 0.00 H new ATOM 0 HB3 LYS A 4 6.349 9.975 8.358 1.00 0.00 H new ATOM 0 HG2 LYS A 4 3.713 8.597 7.727 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.852 9.485 9.232 1.00 0.00 H new ATOM 0 HD2 LYS A 4 4.675 10.793 6.596 1.00 0.00 H new ATOM 0 HD3 LYS A 4 2.991 10.765 7.079 1.00 0.00 H new ATOM 0 HE2 LYS A 4 3.375 12.126 8.999 1.00 0.00 H new ATOM 0 HE3 LYS A 4 5.076 11.713 9.079 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 4.757 13.952 8.217 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 5.448 12.962 7.022 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 3.799 13.362 6.945 1.00 0.00 H new ATOM 76 N GLY A 5 5.840 8.787 4.721 1.00 0.00 N ATOM 77 CA GLY A 5 5.961 9.573 3.454 1.00 0.00 C ATOM 78 C GLY A 5 6.642 8.761 2.347 1.00 0.00 C ATOM 79 O GLY A 5 6.938 9.302 1.298 1.00 0.00 O ATOM 0 H GLY A 5 5.269 7.945 4.643 1.00 0.00 H new ATOM 0 HA2 GLY A 5 4.970 9.882 3.121 1.00 0.00 H new ATOM 0 HA3 GLY A 5 6.532 10.482 3.643 1.00 0.00 H new ATOM 83 N GLN A 6 6.872 7.492 2.601 1.00 0.00 N ATOM 84 CA GLN A 6 7.540 6.613 1.586 1.00 0.00 C ATOM 85 C GLN A 6 6.575 5.638 0.900 1.00 0.00 C ATOM 86 O GLN A 6 5.461 5.423 1.337 1.00 0.00 O ATOM 87 CB GLN A 6 8.668 5.811 2.280 1.00 0.00 C ATOM 88 CG GLN A 6 10.025 6.541 2.108 1.00 0.00 C ATOM 89 CD GLN A 6 10.216 7.652 3.154 1.00 0.00 C ATOM 90 OE1 GLN A 6 9.283 8.200 3.707 1.00 0.00 O ATOM 91 NE2 GLN A 6 11.433 8.013 3.453 1.00 0.00 N ATOM 0 H GLN A 6 6.624 7.025 3.473 1.00 0.00 H new ATOM 0 HA GLN A 6 7.937 7.265 0.808 1.00 0.00 H new ATOM 0 HB2 GLN A 6 8.442 5.693 3.340 1.00 0.00 H new ATOM 0 HB3 GLN A 6 8.728 4.810 1.853 1.00 0.00 H new ATOM 0 HG2 GLN A 6 10.838 5.820 2.192 1.00 0.00 H new ATOM 0 HG3 GLN A 6 10.082 6.971 1.108 1.00 0.00 H new ATOM 0 HE21 GLN A 6 12.226 7.561 2.997 1.00 0.00 H new ATOM 0 HE22 GLN A 6 11.592 8.747 4.143 1.00 0.00 H new ATOM 100 N SER A 7 7.082 5.081 -0.172 1.00 0.00 N ATOM 101 CA SER A 7 6.332 4.102 -1.007 1.00 0.00 C ATOM 102 C SER A 7 5.883 2.860 -0.220 1.00 0.00 C ATOM 103 O SER A 7 6.688 2.135 0.332 1.00 0.00 O ATOM 104 CB SER A 7 7.243 3.700 -2.176 1.00 0.00 C ATOM 105 OG SER A 7 8.414 3.159 -1.574 1.00 0.00 O ATOM 0 H SER A 7 8.024 5.276 -0.512 1.00 0.00 H new ATOM 0 HA SER A 7 5.415 4.572 -1.362 1.00 0.00 H new ATOM 0 HB2 SER A 7 6.757 2.966 -2.819 1.00 0.00 H new ATOM 0 HB3 SER A 7 7.484 4.560 -2.800 1.00 0.00 H new ATOM 0 HG SER A 7 8.189 2.790 -0.695 1.00 0.00 H new ATOM 111 N CYS A 8 4.590 2.672 -0.205 1.00 0.00 N ATOM 112 CA CYS A 8 3.966 1.515 0.508 1.00 0.00 C ATOM 113 C CYS A 8 2.552 1.292 -0.061 1.00 0.00 C ATOM 114 O CYS A 8 2.205 1.833 -1.094 1.00 0.00 O ATOM 115 CB CYS A 8 3.901 1.855 1.996 1.00 0.00 C ATOM 116 SG CYS A 8 3.004 3.379 2.367 1.00 0.00 S ATOM 0 H CYS A 8 3.922 3.288 -0.669 1.00 0.00 H new ATOM 0 HA CYS A 8 4.548 0.603 0.371 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.427 1.029 2.526 1.00 0.00 H new ATOM 0 HB3 CYS A 8 4.916 1.941 2.383 1.00 0.00 H new ATOM 121 N ARG A 9 1.782 0.494 0.634 1.00 0.00 N ATOM 122 CA ARG A 9 0.381 0.187 0.207 1.00 0.00 C ATOM 123 C ARG A 9 -0.482 -0.055 1.452 1.00 0.00 C ATOM 124 O ARG A 9 -0.002 -0.550 2.456 1.00 0.00 O ATOM 125 CB ARG A 9 0.379 -1.079 -0.687 1.00 0.00 C ATOM 126 CG ARG A 9 0.588 -0.695 -2.179 1.00 0.00 C ATOM 127 CD ARG A 9 2.002 -1.104 -2.646 1.00 0.00 C ATOM 128 NE ARG A 9 2.066 -2.598 -2.743 1.00 0.00 N ATOM 129 CZ ARG A 9 1.579 -3.250 -3.772 1.00 0.00 C ATOM 130 NH1 ARG A 9 1.014 -2.611 -4.762 1.00 0.00 N ATOM 131 NH2 ARG A 9 1.677 -4.550 -3.773 1.00 0.00 N ATOM 0 H ARG A 9 2.070 0.033 1.497 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.025 1.025 -0.360 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.169 -1.758 -0.367 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.565 -1.611 -0.572 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -0.163 -1.188 -2.797 1.00 0.00 H new ATOM 0 HG3 ARG A 9 0.452 0.379 -2.307 1.00 0.00 H new ATOM 0 HD2 ARG A 9 2.225 -0.653 -3.613 1.00 0.00 H new ATOM 0 HD3 ARG A 9 2.752 -0.739 -1.944 1.00 0.00 H new ATOM 0 HE ARG A 9 2.502 -3.124 -1.986 1.00 0.00 H new ATOM 0 HH11 ARG A 9 0.948 -1.593 -4.741 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.639 -3.130 -5.556 1.00 0.00 H new ATOM 0 HH21 ARG A 9 2.122 -5.029 -2.990 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.309 -5.089 -4.557 1.00 0.00 H new ATOM 145 N LYS A 10 -1.738 0.303 1.344 1.00 0.00 N ATOM 146 CA LYS A 10 -2.704 0.136 2.451 1.00 0.00 C ATOM 147 C LYS A 10 -2.793 -1.358 2.732 1.00 0.00 C ATOM 148 O LYS A 10 -2.669 -2.146 1.814 1.00 0.00 O ATOM 149 CB LYS A 10 -4.056 0.718 1.979 1.00 0.00 C ATOM 150 CG LYS A 10 -5.187 0.446 2.985 1.00 0.00 C ATOM 151 CD LYS A 10 -4.831 1.053 4.353 1.00 0.00 C ATOM 152 CE LYS A 10 -5.754 0.460 5.429 1.00 0.00 C ATOM 153 NZ LYS A 10 -5.472 -0.997 5.590 1.00 0.00 N ATOM 0 H LYS A 10 -2.137 0.717 0.502 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.410 0.653 3.365 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -3.955 1.793 1.830 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -4.319 0.286 1.013 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -6.121 0.874 2.620 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -5.346 -0.628 3.085 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.789 0.844 4.596 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -4.940 2.137 4.322 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -5.601 0.976 6.377 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -6.797 0.609 5.149 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -6.355 -1.498 5.817 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -5.077 -1.374 4.705 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -4.788 -1.135 6.361 1.00 0.00 H new ATOM 167 N THR A 11 -2.998 -1.693 3.981 1.00 0.00 N ATOM 168 CA THR A 11 -3.107 -3.125 4.407 1.00 0.00 C ATOM 169 C THR A 11 -1.725 -3.806 4.461 1.00 0.00 C ATOM 170 O THR A 11 -1.547 -4.757 5.199 1.00 0.00 O ATOM 171 CB THR A 11 -4.035 -3.900 3.418 1.00 0.00 C ATOM 172 OG1 THR A 11 -5.160 -3.057 3.204 1.00 0.00 O ATOM 173 CG2 THR A 11 -4.632 -5.124 4.067 1.00 0.00 C ATOM 0 H THR A 11 -3.097 -1.020 4.741 1.00 0.00 H new ATOM 0 HA THR A 11 -3.533 -3.146 5.410 1.00 0.00 H new ATOM 0 HB THR A 11 -3.460 -4.169 2.532 1.00 0.00 H new ATOM 0 HG1 THR A 11 -5.782 -3.493 2.585 1.00 0.00 H new ATOM 0 HG21 THR A 11 -5.272 -5.640 3.351 1.00 0.00 H new ATOM 0 HG22 THR A 11 -3.833 -5.793 4.387 1.00 0.00 H new ATOM 0 HG23 THR A 11 -5.223 -4.825 4.933 1.00 0.00 H new ATOM 181 N SER A 12 -0.790 -3.310 3.686 1.00 0.00 N ATOM 182 CA SER A 12 0.587 -3.897 3.662 1.00 0.00 C ATOM 183 C SER A 12 1.324 -3.525 4.958 1.00 0.00 C ATOM 184 O SER A 12 2.076 -4.315 5.494 1.00 0.00 O ATOM 185 CB SER A 12 1.336 -3.341 2.428 1.00 0.00 C ATOM 186 OG SER A 12 1.942 -4.482 1.835 1.00 0.00 O ATOM 0 H SER A 12 -0.924 -2.514 3.062 1.00 0.00 H new ATOM 0 HA SER A 12 0.539 -4.984 3.594 1.00 0.00 H new ATOM 0 HB2 SER A 12 0.651 -2.851 1.736 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.082 -2.601 2.717 1.00 0.00 H new ATOM 0 HG SER A 12 2.841 -4.605 2.206 1.00 0.00 H new ATOM 192 N TYR A 13 1.068 -2.317 5.405 1.00 0.00 N ATOM 193 CA TYR A 13 1.686 -1.768 6.657 1.00 0.00 C ATOM 194 C TYR A 13 3.210 -1.967 6.739 1.00 0.00 C ATOM 195 O TYR A 13 3.760 -2.220 7.795 1.00 0.00 O ATOM 196 CB TYR A 13 0.991 -2.440 7.871 1.00 0.00 C ATOM 197 CG TYR A 13 -0.487 -2.020 7.931 1.00 0.00 C ATOM 198 CD1 TYR A 13 -0.835 -0.687 8.051 1.00 0.00 C ATOM 199 CD2 TYR A 13 -1.489 -2.968 7.873 1.00 0.00 C ATOM 200 CE1 TYR A 13 -2.159 -0.311 8.112 1.00 0.00 C ATOM 201 CE2 TYR A 13 -2.814 -2.591 7.934 1.00 0.00 C ATOM 202 CZ TYR A 13 -3.158 -1.260 8.055 1.00 0.00 C ATOM 203 OH TYR A 13 -4.485 -0.887 8.122 1.00 0.00 O ATOM 0 H TYR A 13 0.435 -1.668 4.938 1.00 0.00 H new ATOM 0 HA TYR A 13 1.534 -0.689 6.656 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.066 -3.524 7.789 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.496 -2.154 8.794 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -0.062 0.066 8.097 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.233 -4.013 7.779 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.416 0.734 8.205 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.588 -3.343 7.887 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.547 0.087 8.210 1.00 0.00 H new ATOM 213 N ASP A 14 3.851 -1.841 5.605 1.00 0.00 N ATOM 214 CA ASP A 14 5.334 -2.005 5.537 1.00 0.00 C ATOM 215 C ASP A 14 6.057 -0.804 6.173 1.00 0.00 C ATOM 216 O ASP A 14 7.273 -0.755 6.191 1.00 0.00 O ATOM 217 CB ASP A 14 5.717 -2.150 4.056 1.00 0.00 C ATOM 218 CG ASP A 14 5.443 -3.595 3.606 1.00 0.00 C ATOM 219 OD1 ASP A 14 4.270 -3.919 3.507 1.00 0.00 O ATOM 220 OD2 ASP A 14 6.420 -4.293 3.385 1.00 0.00 O ATOM 0 H ASP A 14 3.404 -1.629 4.713 1.00 0.00 H new ATOM 0 HA ASP A 14 5.638 -2.889 6.098 1.00 0.00 H new ATOM 0 HB2 ASP A 14 5.142 -1.451 3.448 1.00 0.00 H new ATOM 0 HB3 ASP A 14 6.769 -1.905 3.914 1.00 0.00 H new ATOM 225 N CYS A 15 5.284 0.126 6.681 1.00 0.00 N ATOM 226 CA CYS A 15 5.864 1.339 7.322 1.00 0.00 C ATOM 227 C CYS A 15 6.189 1.166 8.802 1.00 0.00 C ATOM 228 O CYS A 15 5.641 0.331 9.494 1.00 0.00 O ATOM 229 CB CYS A 15 4.876 2.494 7.146 1.00 0.00 C ATOM 230 SG CYS A 15 3.949 2.533 5.597 1.00 0.00 S ATOM 0 H CYS A 15 4.265 0.092 6.677 1.00 0.00 H new ATOM 0 HA CYS A 15 6.816 1.539 6.830 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.163 2.461 7.970 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.426 3.430 7.238 1.00 0.00 H new ATOM 235 N CYS A 16 7.106 2.006 9.199 1.00 0.00 N ATOM 236 CA CYS A 16 7.619 2.070 10.597 1.00 0.00 C ATOM 237 C CYS A 16 6.461 2.270 11.568 1.00 0.00 C ATOM 238 O CYS A 16 6.235 1.499 12.480 1.00 0.00 O ATOM 239 CB CYS A 16 8.578 3.211 10.659 1.00 0.00 C ATOM 240 SG CYS A 16 10.191 2.990 9.865 1.00 0.00 S ATOM 0 H CYS A 16 7.542 2.686 8.576 1.00 0.00 H new ATOM 0 HA CYS A 16 8.120 1.144 10.879 1.00 0.00 H new ATOM 0 HB2 CYS A 16 8.097 4.080 10.209 1.00 0.00 H new ATOM 0 HB3 CYS A 16 8.749 3.450 11.709 1.00 0.00 H new ATOM 245 N SER A 17 5.772 3.342 11.294 1.00 0.00 N ATOM 246 CA SER A 17 4.581 3.747 12.105 1.00 0.00 C ATOM 247 C SER A 17 3.413 2.760 11.874 1.00 0.00 C ATOM 248 O SER A 17 2.392 2.847 12.530 1.00 0.00 O ATOM 249 CB SER A 17 4.178 5.171 11.680 1.00 0.00 C ATOM 250 OG SER A 17 3.141 5.539 12.579 1.00 0.00 O ATOM 0 H SER A 17 5.988 3.973 10.522 1.00 0.00 H new ATOM 0 HA SER A 17 4.824 3.729 13.167 1.00 0.00 H new ATOM 0 HB2 SER A 17 5.022 5.858 11.747 1.00 0.00 H new ATOM 0 HB3 SER A 17 3.832 5.192 10.647 1.00 0.00 H new ATOM 0 HG SER A 17 2.581 4.758 12.769 1.00 0.00 H new ATOM 256 N GLY A 18 3.603 1.851 10.947 1.00 0.00 N ATOM 257 CA GLY A 18 2.560 0.832 10.621 1.00 0.00 C ATOM 258 C GLY A 18 1.290 1.486 10.084 1.00 0.00 C ATOM 259 O GLY A 18 0.197 1.170 10.516 1.00 0.00 O ATOM 0 H GLY A 18 4.456 1.773 10.393 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.951 0.133 9.882 1.00 0.00 H new ATOM 0 HA3 GLY A 18 2.323 0.253 11.514 1.00 0.00 H new ATOM 263 N SER A 19 1.480 2.383 9.152 1.00 0.00 N ATOM 264 CA SER A 19 0.325 3.105 8.534 1.00 0.00 C ATOM 265 C SER A 19 0.651 3.518 7.100 1.00 0.00 C ATOM 266 O SER A 19 1.693 4.088 6.833 1.00 0.00 O ATOM 267 CB SER A 19 -0.031 4.386 9.342 1.00 0.00 C ATOM 268 OG SER A 19 0.895 4.483 10.417 1.00 0.00 O ATOM 0 H SER A 19 2.395 2.650 8.788 1.00 0.00 H new ATOM 0 HA SER A 19 -0.523 2.420 8.541 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.026 5.269 8.706 1.00 0.00 H new ATOM 0 HB3 SER A 19 -1.052 4.330 9.719 1.00 0.00 H new ATOM 0 HG SER A 19 0.698 5.284 10.947 1.00 0.00 H new ATOM 274 N CYS A 20 -0.275 3.206 6.231 1.00 0.00 N ATOM 275 CA CYS A 20 -0.134 3.530 4.777 1.00 0.00 C ATOM 276 C CYS A 20 -1.492 3.614 4.076 1.00 0.00 C ATOM 277 O CYS A 20 -2.504 3.213 4.618 1.00 0.00 O ATOM 278 CB CYS A 20 0.692 2.451 4.077 1.00 0.00 C ATOM 279 SG CYS A 20 1.077 2.787 2.343 1.00 0.00 S ATOM 0 H CYS A 20 -1.144 2.729 6.473 1.00 0.00 H new ATOM 0 HA CYS A 20 0.359 4.500 4.715 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.627 2.320 4.622 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.153 1.506 4.137 1.00 0.00 H new ATOM 284 N GLY A 21 -1.451 4.143 2.876 1.00 0.00 N ATOM 285 CA GLY A 21 -2.683 4.299 2.043 1.00 0.00 C ATOM 286 C GLY A 21 -3.134 5.755 1.991 1.00 0.00 C ATOM 287 O GLY A 21 -4.288 6.028 1.728 1.00 0.00 O ATOM 0 H GLY A 21 -0.597 4.480 2.431 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -2.490 3.939 1.032 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -3.483 3.682 2.453 1.00 0.00 H new ATOM 291 N ARG A 22 -2.208 6.645 2.242 1.00 0.00 N ATOM 292 CA ARG A 22 -2.532 8.109 2.220 1.00 0.00 C ATOM 293 C ARG A 22 -2.191 8.710 0.842 1.00 0.00 C ATOM 294 O ARG A 22 -1.923 9.891 0.744 1.00 0.00 O ATOM 295 CB ARG A 22 -1.719 8.788 3.341 1.00 0.00 C ATOM 296 CG ARG A 22 -2.213 8.336 4.739 1.00 0.00 C ATOM 297 CD ARG A 22 -1.673 6.922 5.080 1.00 0.00 C ATOM 298 NE ARG A 22 -1.512 6.813 6.564 1.00 0.00 N ATOM 299 CZ ARG A 22 -2.534 6.585 7.354 1.00 0.00 C ATOM 300 NH1 ARG A 22 -3.737 6.443 6.865 1.00 0.00 N ATOM 301 NH2 ARG A 22 -2.312 6.503 8.636 1.00 0.00 N ATOM 0 H ARG A 22 -1.237 6.423 2.462 1.00 0.00 H new ATOM 0 HA ARG A 22 -3.597 8.270 2.388 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.663 8.543 3.228 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -1.806 9.871 3.253 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -1.883 9.049 5.495 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -3.303 8.330 4.761 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -2.361 6.158 4.718 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -0.718 6.753 4.583 1.00 0.00 H new ATOM 0 HE ARG A 22 -0.583 6.919 6.972 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -3.890 6.509 5.859 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -4.524 6.266 7.490 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -1.365 6.615 8.998 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -3.085 6.327 9.277 1.00 0.00 H new ATOM 315 N SER A 23 -2.232 7.842 -0.147 1.00 0.00 N ATOM 316 CA SER A 23 -1.952 8.088 -1.613 1.00 0.00 C ATOM 317 C SER A 23 -0.776 7.169 -1.995 1.00 0.00 C ATOM 318 O SER A 23 0.054 7.500 -2.821 1.00 0.00 O ATOM 319 CB SER A 23 -1.531 9.577 -1.915 1.00 0.00 C ATOM 320 OG SER A 23 -0.297 9.791 -1.237 1.00 0.00 O ATOM 0 H SER A 23 -2.475 6.867 0.027 1.00 0.00 H new ATOM 0 HA SER A 23 -2.860 7.889 -2.182 1.00 0.00 H new ATOM 0 HB2 SER A 23 -1.418 9.739 -2.987 1.00 0.00 H new ATOM 0 HB3 SER A 23 -2.292 10.274 -1.565 1.00 0.00 H new ATOM 0 HG SER A 23 -0.475 10.075 -0.316 1.00 0.00 H new ATOM 326 N GLY A 24 -0.753 6.020 -1.364 1.00 0.00 N ATOM 327 CA GLY A 24 0.328 5.018 -1.615 1.00 0.00 C ATOM 328 C GLY A 24 1.468 5.302 -0.622 1.00 0.00 C ATOM 329 O GLY A 24 2.293 4.452 -0.355 1.00 0.00 O ATOM 0 H GLY A 24 -1.448 5.731 -0.676 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -0.051 4.005 -1.482 1.00 0.00 H new ATOM 0 HA3 GLY A 24 0.687 5.092 -2.641 1.00 0.00 H new ATOM 333 N LYS A 25 1.464 6.507 -0.108 1.00 0.00 N ATOM 334 CA LYS A 25 2.493 6.952 0.872 1.00 0.00 C ATOM 335 C LYS A 25 2.144 6.419 2.271 1.00 0.00 C ATOM 336 O LYS A 25 0.996 6.149 2.586 1.00 0.00 O ATOM 337 CB LYS A 25 2.535 8.521 0.809 1.00 0.00 C ATOM 338 CG LYS A 25 2.914 9.202 2.132 1.00 0.00 C ATOM 339 CD LYS A 25 1.659 9.470 2.978 1.00 0.00 C ATOM 340 CE LYS A 25 1.982 10.401 4.157 1.00 0.00 C ATOM 341 NZ LYS A 25 1.043 10.109 5.278 1.00 0.00 N ATOM 0 H LYS A 25 0.769 7.218 -0.336 1.00 0.00 H new ATOM 0 HA LYS A 25 3.482 6.560 0.637 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.249 8.822 0.043 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.557 8.886 0.495 1.00 0.00 H new ATOM 0 HG2 LYS A 25 3.606 8.570 2.688 1.00 0.00 H new ATOM 0 HG3 LYS A 25 3.431 10.140 1.930 1.00 0.00 H new ATOM 0 HD2 LYS A 25 0.885 9.919 2.356 1.00 0.00 H new ATOM 0 HD3 LYS A 25 1.260 8.527 3.352 1.00 0.00 H new ATOM 0 HE2 LYS A 25 3.012 10.254 4.481 1.00 0.00 H new ATOM 0 HE3 LYS A 25 1.890 11.443 3.850 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 1.040 10.907 5.945 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 0.084 9.970 4.900 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 1.349 9.246 5.772 1.00 0.00 H new ATOM 355 N CYS A 26 3.194 6.297 3.047 1.00 0.00 N ATOM 356 CA CYS A 26 3.098 5.799 4.450 1.00 0.00 C ATOM 357 C CYS A 26 2.554 6.900 5.364 1.00 0.00 C ATOM 358 O CYS A 26 3.131 7.960 5.498 1.00 0.00 O ATOM 359 CB CYS A 26 4.496 5.369 4.921 1.00 0.00 C ATOM 360 SG CYS A 26 5.084 3.731 4.437 1.00 0.00 S ATOM 0 H CYS A 26 4.142 6.530 2.753 1.00 0.00 H new ATOM 0 HA CYS A 26 2.417 4.949 4.491 1.00 0.00 H new ATOM 0 HB2 CYS A 26 5.213 6.104 4.554 1.00 0.00 H new ATOM 0 HB3 CYS A 26 4.513 5.422 6.010 1.00 0.00 H new