USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 182 hydrogens (2 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 127:sc= 0.11 USER MOD Set 1.2: A 19 SER OG : rot 180:sc= 0.525 USER MOD Single : A 1 CYS N :NH3+ -140:sc= 0.402 (180deg=0.0262) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 159:sc= -1.72 (180deg=-2.56) USER MOD Single : A 6 GLN : amide:sc= -2.01 K(o=-2,f=-1) USER MOD Single : A 7 SER OG : rot 44:sc= 0.337 USER MOD Single : A 10 LYS NZ :NH3+ -166:sc= 0 (180deg=-0.119) USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.177 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 23 SER OG : rot -68:sc= 1.17 USER MOD Single : A 25 LYS NZ :NH3+ -129:sc= 1.18 (180deg=-0.274) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 11.951 -1.154 8.197 1.00 0.00 N ATOM 2 CA CYS A 1 10.594 -0.652 7.842 1.00 0.00 C ATOM 3 C CYS A 1 10.705 0.677 7.074 1.00 0.00 C ATOM 4 O CYS A 1 11.792 1.198 6.911 1.00 0.00 O ATOM 5 CB CYS A 1 9.779 -0.456 9.128 1.00 0.00 C ATOM 6 SG CYS A 1 10.557 0.330 10.565 1.00 0.00 S ATOM 0 H1 CYS A 1 11.984 -2.186 8.069 1.00 0.00 H new ATOM 0 H2 CYS A 1 12.659 -0.706 7.581 1.00 0.00 H new ATOM 0 H3 CYS A 1 12.159 -0.922 9.189 1.00 0.00 H new ATOM 0 HA CYS A 1 10.092 -1.378 7.202 1.00 0.00 H new ATOM 0 HB2 CYS A 1 8.898 0.132 8.870 1.00 0.00 H new ATOM 0 HB3 CYS A 1 9.425 -1.438 9.444 1.00 0.00 H new ATOM 13 N LYS A 2 9.583 1.191 6.624 1.00 0.00 N ATOM 14 CA LYS A 2 9.598 2.484 5.859 1.00 0.00 C ATOM 15 C LYS A 2 9.399 3.690 6.784 1.00 0.00 C ATOM 16 O LYS A 2 9.066 3.544 7.942 1.00 0.00 O ATOM 17 CB LYS A 2 8.472 2.490 4.786 1.00 0.00 C ATOM 18 CG LYS A 2 8.315 1.119 4.094 1.00 0.00 C ATOM 19 CD LYS A 2 9.464 0.906 3.086 1.00 0.00 C ATOM 20 CE LYS A 2 9.315 -0.472 2.424 1.00 0.00 C ATOM 21 NZ LYS A 2 10.453 -0.705 1.493 1.00 0.00 N ATOM 0 H LYS A 2 8.661 0.774 6.752 1.00 0.00 H new ATOM 0 HA LYS A 2 10.574 2.563 5.381 1.00 0.00 H new ATOM 0 HB2 LYS A 2 7.528 2.768 5.255 1.00 0.00 H new ATOM 0 HB3 LYS A 2 8.692 3.250 4.036 1.00 0.00 H new ATOM 0 HG2 LYS A 2 8.320 0.323 4.839 1.00 0.00 H new ATOM 0 HG3 LYS A 2 7.355 1.069 3.581 1.00 0.00 H new ATOM 0 HD2 LYS A 2 9.447 1.689 2.328 1.00 0.00 H new ATOM 0 HD3 LYS A 2 10.426 0.975 3.594 1.00 0.00 H new ATOM 0 HE2 LYS A 2 9.290 -1.252 3.185 1.00 0.00 H new ATOM 0 HE3 LYS A 2 8.371 -0.526 1.881 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 10.350 -1.638 1.046 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 10.458 0.032 0.759 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 11.347 -0.672 2.023 1.00 0.00 H new ATOM 35 N LEU A 3 9.616 4.855 6.230 1.00 0.00 N ATOM 36 CA LEU A 3 9.472 6.132 6.984 1.00 0.00 C ATOM 37 C LEU A 3 8.136 6.808 6.608 1.00 0.00 C ATOM 38 O LEU A 3 7.487 6.423 5.652 1.00 0.00 O ATOM 39 CB LEU A 3 10.720 6.967 6.596 1.00 0.00 C ATOM 40 CG LEU A 3 11.005 8.184 7.516 1.00 0.00 C ATOM 41 CD1 LEU A 3 10.158 9.398 7.075 1.00 0.00 C ATOM 42 CD2 LEU A 3 10.781 7.843 9.006 1.00 0.00 C ATOM 0 H LEU A 3 9.895 4.975 5.256 1.00 0.00 H new ATOM 0 HA LEU A 3 9.433 6.003 8.066 1.00 0.00 H new ATOM 0 HB2 LEU A 3 11.592 6.314 6.602 1.00 0.00 H new ATOM 0 HB3 LEU A 3 10.596 7.324 5.574 1.00 0.00 H new ATOM 0 HG LEU A 3 12.058 8.447 7.413 1.00 0.00 H new ATOM 0 HD11 LEU A 3 10.368 10.245 7.729 1.00 0.00 H new ATOM 0 HD12 LEU A 3 10.408 9.662 6.048 1.00 0.00 H new ATOM 0 HD13 LEU A 3 9.100 9.145 7.137 1.00 0.00 H new ATOM 0 HD21 LEU A 3 10.991 8.722 9.616 1.00 0.00 H new ATOM 0 HD22 LEU A 3 9.746 7.535 9.157 1.00 0.00 H new ATOM 0 HD23 LEU A 3 11.447 7.031 9.298 1.00 0.00 H new ATOM 54 N LYS A 4 7.758 7.798 7.379 1.00 0.00 N ATOM 55 CA LYS A 4 6.481 8.534 7.116 1.00 0.00 C ATOM 56 C LYS A 4 6.535 9.176 5.723 1.00 0.00 C ATOM 57 O LYS A 4 7.421 9.942 5.398 1.00 0.00 O ATOM 58 CB LYS A 4 6.291 9.620 8.200 1.00 0.00 C ATOM 59 CG LYS A 4 4.850 10.207 8.142 1.00 0.00 C ATOM 60 CD LYS A 4 4.768 11.343 7.089 1.00 0.00 C ATOM 61 CE LYS A 4 3.556 12.240 7.377 1.00 0.00 C ATOM 62 NZ LYS A 4 3.511 13.349 6.382 1.00 0.00 N ATOM 0 H LYS A 4 8.284 8.131 8.187 1.00 0.00 H new ATOM 0 HA LYS A 4 5.639 7.842 7.150 1.00 0.00 H new ATOM 0 HB2 LYS A 4 6.476 9.194 9.186 1.00 0.00 H new ATOM 0 HB3 LYS A 4 7.020 10.417 8.055 1.00 0.00 H new ATOM 0 HG2 LYS A 4 4.140 9.419 7.891 1.00 0.00 H new ATOM 0 HG3 LYS A 4 4.568 10.591 9.122 1.00 0.00 H new ATOM 0 HD2 LYS A 4 5.682 11.936 7.110 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.686 10.918 6.089 1.00 0.00 H new ATOM 0 HE2 LYS A 4 2.637 11.655 7.328 1.00 0.00 H new ATOM 0 HE3 LYS A 4 3.622 12.645 8.387 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 2.546 13.735 6.336 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 4.171 14.100 6.669 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 3.784 12.987 5.446 1.00 0.00 H new ATOM 76 N GLY A 5 5.548 8.810 4.958 1.00 0.00 N ATOM 77 CA GLY A 5 5.383 9.295 3.563 1.00 0.00 C ATOM 78 C GLY A 5 6.405 8.658 2.622 1.00 0.00 C ATOM 79 O GLY A 5 6.862 9.281 1.683 1.00 0.00 O ATOM 0 H GLY A 5 4.817 8.165 5.258 1.00 0.00 H new ATOM 0 HA2 GLY A 5 4.375 9.068 3.215 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.491 10.379 3.539 1.00 0.00 H new ATOM 83 N GLN A 6 6.725 7.427 2.922 1.00 0.00 N ATOM 84 CA GLN A 6 7.693 6.651 2.102 1.00 0.00 C ATOM 85 C GLN A 6 6.819 5.715 1.244 1.00 0.00 C ATOM 86 O GLN A 6 5.683 5.438 1.585 1.00 0.00 O ATOM 87 CB GLN A 6 8.610 5.855 3.035 1.00 0.00 C ATOM 88 CG GLN A 6 9.744 5.193 2.224 1.00 0.00 C ATOM 89 CD GLN A 6 10.982 5.051 3.117 1.00 0.00 C ATOM 90 OE1 GLN A 6 11.631 6.017 3.462 1.00 0.00 O ATOM 91 NE2 GLN A 6 11.341 3.863 3.515 1.00 0.00 N ATOM 0 H GLN A 6 6.345 6.918 3.720 1.00 0.00 H new ATOM 0 HA GLN A 6 8.332 7.276 1.478 1.00 0.00 H new ATOM 0 HB2 GLN A 6 9.032 6.515 3.793 1.00 0.00 H new ATOM 0 HB3 GLN A 6 8.035 5.093 3.560 1.00 0.00 H new ATOM 0 HG2 GLN A 6 9.427 4.215 1.863 1.00 0.00 H new ATOM 0 HG3 GLN A 6 9.980 5.795 1.347 1.00 0.00 H new ATOM 0 HE21 GLN A 6 10.802 3.045 3.230 1.00 0.00 H new ATOM 0 HE22 GLN A 6 12.161 3.751 4.111 1.00 0.00 H new ATOM 100 N SER A 7 7.383 5.263 0.154 1.00 0.00 N ATOM 101 CA SER A 7 6.664 4.350 -0.784 1.00 0.00 C ATOM 102 C SER A 7 6.109 3.075 -0.123 1.00 0.00 C ATOM 103 O SER A 7 6.847 2.290 0.442 1.00 0.00 O ATOM 104 CB SER A 7 7.641 3.983 -1.910 1.00 0.00 C ATOM 105 OG SER A 7 8.805 3.503 -1.250 1.00 0.00 O ATOM 0 H SER A 7 8.335 5.494 -0.131 1.00 0.00 H new ATOM 0 HA SER A 7 5.787 4.878 -1.159 1.00 0.00 H new ATOM 0 HB2 SER A 7 7.218 3.222 -2.566 1.00 0.00 H new ATOM 0 HB3 SER A 7 7.869 4.849 -2.531 1.00 0.00 H new ATOM 0 HG SER A 7 8.544 2.902 -0.522 1.00 0.00 H new ATOM 111 N CYS A 8 4.810 2.925 -0.220 1.00 0.00 N ATOM 112 CA CYS A 8 4.118 1.732 0.367 1.00 0.00 C ATOM 113 C CYS A 8 2.785 1.454 -0.354 1.00 0.00 C ATOM 114 O CYS A 8 2.499 2.014 -1.395 1.00 0.00 O ATOM 115 CB CYS A 8 3.840 1.996 1.840 1.00 0.00 C ATOM 116 SG CYS A 8 2.701 3.347 2.204 1.00 0.00 S ATOM 0 H CYS A 8 4.191 3.587 -0.687 1.00 0.00 H new ATOM 0 HA CYS A 8 4.764 0.862 0.248 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.442 1.083 2.283 1.00 0.00 H new ATOM 0 HB3 CYS A 8 4.788 2.204 2.336 1.00 0.00 H new ATOM 121 N ARG A 9 2.019 0.579 0.247 1.00 0.00 N ATOM 122 CA ARG A 9 0.681 0.169 -0.278 1.00 0.00 C ATOM 123 C ARG A 9 -0.236 0.077 0.949 1.00 0.00 C ATOM 124 O ARG A 9 0.211 -0.295 2.017 1.00 0.00 O ATOM 125 CB ARG A 9 0.788 -1.205 -0.962 1.00 0.00 C ATOM 126 CG ARG A 9 1.449 -1.051 -2.348 1.00 0.00 C ATOM 127 CD ARG A 9 1.672 -2.441 -2.985 1.00 0.00 C ATOM 128 NE ARG A 9 0.471 -2.796 -3.809 1.00 0.00 N ATOM 129 CZ ARG A 9 -0.539 -3.479 -3.326 1.00 0.00 C ATOM 130 NH1 ARG A 9 -0.545 -3.888 -2.085 1.00 0.00 N ATOM 131 NH2 ARG A 9 -1.537 -3.737 -4.126 1.00 0.00 N ATOM 0 H ARG A 9 2.279 0.113 1.117 1.00 0.00 H new ATOM 0 HA ARG A 9 0.298 0.876 -1.014 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.374 -1.884 -0.343 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.203 -1.646 -1.069 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.818 -0.442 -2.995 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.401 -0.530 -2.250 1.00 0.00 H new ATOM 0 HD2 ARG A 9 2.567 -2.431 -3.608 1.00 0.00 H new ATOM 0 HD3 ARG A 9 1.832 -3.190 -2.209 1.00 0.00 H new ATOM 0 HE ARG A 9 0.438 -2.495 -4.783 1.00 0.00 H new ATOM 0 HH11 ARG A 9 0.245 -3.677 -1.475 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -1.339 -4.418 -1.727 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -1.514 -3.410 -5.092 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -2.340 -4.266 -3.786 1.00 0.00 H new ATOM 145 N LYS A 10 -1.492 0.413 0.781 1.00 0.00 N ATOM 146 CA LYS A 10 -2.442 0.352 1.926 1.00 0.00 C ATOM 147 C LYS A 10 -2.565 -1.106 2.345 1.00 0.00 C ATOM 148 O LYS A 10 -2.374 -1.993 1.534 1.00 0.00 O ATOM 149 CB LYS A 10 -3.819 0.907 1.484 1.00 0.00 C ATOM 150 CG LYS A 10 -4.389 0.128 0.272 1.00 0.00 C ATOM 151 CD LYS A 10 -5.832 0.604 0.002 1.00 0.00 C ATOM 152 CE LYS A 10 -6.357 -0.041 -1.293 1.00 0.00 C ATOM 153 NZ LYS A 10 -5.716 0.600 -2.476 1.00 0.00 N ATOM 0 H LYS A 10 -1.897 0.726 -0.101 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.086 0.952 2.763 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.520 0.847 2.317 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.720 1.961 1.225 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.767 0.293 -0.608 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -4.377 -0.943 0.474 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -6.476 0.337 0.840 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -5.857 1.690 -0.085 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -6.145 -1.110 -1.289 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -7.440 0.069 -1.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -6.236 0.337 -3.338 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -5.734 1.634 -2.363 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -4.730 0.278 -2.554 1.00 0.00 H new ATOM 167 N THR A 11 -2.873 -1.311 3.599 1.00 0.00 N ATOM 168 CA THR A 11 -3.025 -2.701 4.132 1.00 0.00 C ATOM 169 C THR A 11 -1.679 -3.463 4.178 1.00 0.00 C ATOM 170 O THR A 11 -1.639 -4.594 4.623 1.00 0.00 O ATOM 171 CB THR A 11 -4.045 -3.475 3.232 1.00 0.00 C ATOM 172 OG1 THR A 11 -5.029 -2.525 2.839 1.00 0.00 O ATOM 173 CG2 THR A 11 -4.845 -4.470 4.039 1.00 0.00 C ATOM 0 H THR A 11 -3.027 -0.570 4.283 1.00 0.00 H new ATOM 0 HA THR A 11 -3.389 -2.635 5.157 1.00 0.00 H new ATOM 0 HB THR A 11 -3.495 -3.961 2.427 1.00 0.00 H new ATOM 0 HG1 THR A 11 -5.695 -2.961 2.268 1.00 0.00 H new ATOM 0 HG21 THR A 11 -5.544 -4.991 3.385 1.00 0.00 H new ATOM 0 HG22 THR A 11 -4.170 -5.193 4.498 1.00 0.00 H new ATOM 0 HG23 THR A 11 -5.399 -3.946 4.818 1.00 0.00 H new ATOM 181 N SER A 12 -0.622 -2.831 3.724 1.00 0.00 N ATOM 182 CA SER A 12 0.730 -3.479 3.724 1.00 0.00 C ATOM 183 C SER A 12 1.430 -3.298 5.075 1.00 0.00 C ATOM 184 O SER A 12 2.123 -4.187 5.530 1.00 0.00 O ATOM 185 CB SER A 12 1.590 -2.849 2.615 1.00 0.00 C ATOM 186 OG SER A 12 2.719 -3.705 2.511 1.00 0.00 O ATOM 0 H SER A 12 -0.639 -1.883 3.349 1.00 0.00 H new ATOM 0 HA SER A 12 0.603 -4.547 3.545 1.00 0.00 H new ATOM 0 HB2 SER A 12 1.045 -2.795 1.673 1.00 0.00 H new ATOM 0 HB3 SER A 12 1.885 -1.832 2.871 1.00 0.00 H new ATOM 0 HG SER A 12 3.322 -3.368 1.816 1.00 0.00 H new ATOM 192 N TYR A 13 1.221 -2.145 5.664 1.00 0.00 N ATOM 193 CA TYR A 13 1.827 -1.789 6.989 1.00 0.00 C ATOM 194 C TYR A 13 3.363 -1.913 6.979 1.00 0.00 C ATOM 195 O TYR A 13 3.995 -1.978 8.016 1.00 0.00 O ATOM 196 CB TYR A 13 1.214 -2.714 8.059 1.00 0.00 C ATOM 197 CG TYR A 13 -0.320 -2.637 7.992 1.00 0.00 C ATOM 198 CD1 TYR A 13 -0.984 -1.473 8.329 1.00 0.00 C ATOM 199 CD2 TYR A 13 -1.057 -3.735 7.592 1.00 0.00 C ATOM 200 CE1 TYR A 13 -2.361 -1.409 8.264 1.00 0.00 C ATOM 201 CE2 TYR A 13 -2.432 -3.671 7.528 1.00 0.00 C ATOM 202 CZ TYR A 13 -3.093 -2.508 7.862 1.00 0.00 C ATOM 203 OH TYR A 13 -4.470 -2.450 7.794 1.00 0.00 O ATOM 0 H TYR A 13 0.635 -1.410 5.267 1.00 0.00 H new ATOM 0 HA TYR A 13 1.605 -0.745 7.212 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.544 -3.740 7.899 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.560 -2.419 9.050 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -0.421 -0.607 8.646 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.551 -4.652 7.327 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.869 -0.494 8.529 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -2.995 -4.537 7.214 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.819 -3.314 7.491 1.00 0.00 H new ATOM 213 N ASP A 14 3.906 -1.939 5.786 1.00 0.00 N ATOM 214 CA ASP A 14 5.380 -2.052 5.563 1.00 0.00 C ATOM 215 C ASP A 14 6.143 -0.926 6.286 1.00 0.00 C ATOM 216 O ASP A 14 7.305 -1.070 6.616 1.00 0.00 O ATOM 217 CB ASP A 14 5.621 -1.996 4.032 1.00 0.00 C ATOM 218 CG ASP A 14 5.204 -0.651 3.404 1.00 0.00 C ATOM 219 OD1 ASP A 14 4.359 0.014 3.981 1.00 0.00 O ATOM 220 OD2 ASP A 14 5.768 -0.364 2.361 1.00 0.00 O ATOM 0 H ASP A 14 3.364 -1.884 4.924 1.00 0.00 H new ATOM 0 HA ASP A 14 5.753 -2.990 5.973 1.00 0.00 H new ATOM 0 HB2 ASP A 14 6.677 -2.173 3.830 1.00 0.00 H new ATOM 0 HB3 ASP A 14 5.065 -2.802 3.553 1.00 0.00 H new ATOM 225 N CYS A 15 5.447 0.164 6.503 1.00 0.00 N ATOM 226 CA CYS A 15 6.058 1.332 7.192 1.00 0.00 C ATOM 227 C CYS A 15 6.255 1.015 8.670 1.00 0.00 C ATOM 228 O CYS A 15 5.588 0.170 9.235 1.00 0.00 O ATOM 229 CB CYS A 15 5.137 2.564 7.039 1.00 0.00 C ATOM 230 SG CYS A 15 4.170 2.709 5.518 1.00 0.00 S ATOM 0 H CYS A 15 4.473 0.290 6.228 1.00 0.00 H new ATOM 0 HA CYS A 15 7.027 1.549 6.742 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.443 2.570 7.879 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.755 3.457 7.130 1.00 0.00 H new ATOM 235 N CYS A 16 7.188 1.732 9.230 1.00 0.00 N ATOM 236 CA CYS A 16 7.552 1.591 10.667 1.00 0.00 C ATOM 237 C CYS A 16 6.299 1.791 11.506 1.00 0.00 C ATOM 238 O CYS A 16 5.866 0.926 12.241 1.00 0.00 O ATOM 239 CB CYS A 16 8.599 2.626 10.946 1.00 0.00 C ATOM 240 SG CYS A 16 10.257 2.307 10.287 1.00 0.00 S ATOM 0 H CYS A 16 7.733 2.436 8.731 1.00 0.00 H new ATOM 0 HA CYS A 16 7.949 0.606 10.911 1.00 0.00 H new ATOM 0 HB2 CYS A 16 8.251 3.578 10.545 1.00 0.00 H new ATOM 0 HB3 CYS A 16 8.680 2.745 12.026 1.00 0.00 H new ATOM 245 N SER A 17 5.774 2.970 11.333 1.00 0.00 N ATOM 246 CA SER A 17 4.531 3.382 12.051 1.00 0.00 C ATOM 247 C SER A 17 3.298 2.669 11.453 1.00 0.00 C ATOM 248 O SER A 17 2.225 2.727 12.021 1.00 0.00 O ATOM 249 CB SER A 17 4.370 4.907 11.923 1.00 0.00 C ATOM 250 OG SER A 17 4.277 5.144 10.523 1.00 0.00 O ATOM 0 H SER A 17 6.160 3.682 10.712 1.00 0.00 H new ATOM 0 HA SER A 17 4.609 3.102 13.102 1.00 0.00 H new ATOM 0 HB2 SER A 17 3.478 5.256 12.444 1.00 0.00 H new ATOM 0 HB3 SER A 17 5.220 5.433 12.358 1.00 0.00 H new ATOM 0 HG SER A 17 3.475 5.674 10.334 1.00 0.00 H new ATOM 256 N GLY A 18 3.491 2.019 10.325 1.00 0.00 N ATOM 257 CA GLY A 18 2.372 1.290 9.640 1.00 0.00 C ATOM 258 C GLY A 18 1.277 2.302 9.271 1.00 0.00 C ATOM 259 O GLY A 18 0.100 1.998 9.259 1.00 0.00 O ATOM 0 H GLY A 18 4.389 1.963 9.845 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.740 0.789 8.745 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.968 0.518 10.295 1.00 0.00 H new ATOM 263 N SER A 19 1.743 3.489 8.983 1.00 0.00 N ATOM 264 CA SER A 19 0.872 4.640 8.602 1.00 0.00 C ATOM 265 C SER A 19 0.197 4.536 7.229 1.00 0.00 C ATOM 266 O SER A 19 -0.839 5.141 7.021 1.00 0.00 O ATOM 267 CB SER A 19 1.732 5.900 8.639 1.00 0.00 C ATOM 268 OG SER A 19 1.660 6.351 9.984 1.00 0.00 O ATOM 0 H SER A 19 2.737 3.716 8.998 1.00 0.00 H new ATOM 0 HA SER A 19 0.050 4.655 9.318 1.00 0.00 H new ATOM 0 HB2 SER A 19 2.760 5.685 8.349 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.357 6.655 7.948 1.00 0.00 H new ATOM 0 HG SER A 19 2.196 7.165 10.085 1.00 0.00 H new ATOM 274 N CYS A 20 0.802 3.785 6.346 1.00 0.00 N ATOM 275 CA CYS A 20 0.257 3.598 4.959 1.00 0.00 C ATOM 276 C CYS A 20 -1.259 3.573 4.771 1.00 0.00 C ATOM 277 O CYS A 20 -2.015 3.078 5.585 1.00 0.00 O ATOM 278 CB CYS A 20 0.822 2.307 4.348 1.00 0.00 C ATOM 279 SG CYS A 20 0.943 2.413 2.545 1.00 0.00 S ATOM 0 H CYS A 20 1.670 3.281 6.528 1.00 0.00 H new ATOM 0 HA CYS A 20 0.583 4.510 4.458 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.808 2.108 4.767 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.184 1.466 4.621 1.00 0.00 H new ATOM 284 N GLY A 21 -1.606 4.140 3.645 1.00 0.00 N ATOM 285 CA GLY A 21 -3.019 4.276 3.187 1.00 0.00 C ATOM 286 C GLY A 21 -3.235 5.765 2.882 1.00 0.00 C ATOM 287 O GLY A 21 -4.342 6.265 2.939 1.00 0.00 O ATOM 0 H GLY A 21 -0.929 4.534 2.992 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.200 3.668 2.301 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -3.711 3.933 3.956 1.00 0.00 H new ATOM 291 N ARG A 22 -2.141 6.416 2.561 1.00 0.00 N ATOM 292 CA ARG A 22 -2.132 7.873 2.229 1.00 0.00 C ATOM 293 C ARG A 22 -2.222 8.071 0.706 1.00 0.00 C ATOM 294 O ARG A 22 -1.715 9.039 0.174 1.00 0.00 O ATOM 295 CB ARG A 22 -0.824 8.469 2.812 1.00 0.00 C ATOM 296 CG ARG A 22 -1.093 9.869 3.424 1.00 0.00 C ATOM 297 CD ARG A 22 -0.184 10.082 4.648 1.00 0.00 C ATOM 298 NE ARG A 22 1.225 10.249 4.163 1.00 0.00 N ATOM 299 CZ ARG A 22 1.873 11.388 4.243 1.00 0.00 C ATOM 300 NH1 ARG A 22 1.324 12.456 4.760 1.00 0.00 N ATOM 301 NH2 ARG A 22 3.091 11.422 3.787 1.00 0.00 N ATOM 0 H ARG A 22 -1.221 5.977 2.515 1.00 0.00 H new ATOM 0 HA ARG A 22 -2.992 8.383 2.662 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.422 7.803 3.575 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -0.071 8.547 2.028 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -0.906 10.644 2.681 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -2.140 9.954 3.717 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -0.500 10.962 5.207 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -0.254 9.231 5.326 1.00 0.00 H new ATOM 0 HE ARG A 22 1.700 9.444 3.754 1.00 0.00 H new ATOM 0 HH11 ARG A 22 0.368 12.418 5.114 1.00 0.00 H new ATOM 0 HH12 ARG A 22 1.851 13.328 4.809 1.00 0.00 H new ATOM 0 HH21 ARG A 22 3.509 10.583 3.386 1.00 0.00 H new ATOM 0 HH22 ARG A 22 3.628 12.288 3.831 1.00 0.00 H new ATOM 315 N SER A 23 -2.872 7.113 0.090 1.00 0.00 N ATOM 316 CA SER A 23 -3.128 7.025 -1.389 1.00 0.00 C ATOM 317 C SER A 23 -1.942 6.363 -2.110 1.00 0.00 C ATOM 318 O SER A 23 -1.783 6.490 -3.310 1.00 0.00 O ATOM 319 CB SER A 23 -3.404 8.472 -1.977 1.00 0.00 C ATOM 320 OG SER A 23 -2.156 9.028 -2.373 1.00 0.00 O ATOM 0 H SER A 23 -3.268 6.322 0.599 1.00 0.00 H new ATOM 0 HA SER A 23 -4.009 6.405 -1.554 1.00 0.00 H new ATOM 0 HB2 SER A 23 -4.083 8.415 -2.827 1.00 0.00 H new ATOM 0 HB3 SER A 23 -3.883 9.103 -1.228 1.00 0.00 H new ATOM 0 HG SER A 23 -1.610 9.206 -1.579 1.00 0.00 H new ATOM 326 N GLY A 24 -1.151 5.666 -1.332 1.00 0.00 N ATOM 327 CA GLY A 24 0.049 4.955 -1.865 1.00 0.00 C ATOM 328 C GLY A 24 1.298 5.280 -1.043 1.00 0.00 C ATOM 329 O GLY A 24 2.344 4.710 -1.292 1.00 0.00 O ATOM 0 H GLY A 24 -1.292 5.559 -0.327 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -0.128 3.879 -1.853 1.00 0.00 H new ATOM 0 HA3 GLY A 24 0.211 5.239 -2.905 1.00 0.00 H new ATOM 333 N LYS A 25 1.165 6.178 -0.091 1.00 0.00 N ATOM 334 CA LYS A 25 2.361 6.530 0.742 1.00 0.00 C ATOM 335 C LYS A 25 2.050 6.148 2.184 1.00 0.00 C ATOM 336 O LYS A 25 0.941 5.773 2.521 1.00 0.00 O ATOM 337 CB LYS A 25 2.651 8.042 0.689 1.00 0.00 C ATOM 338 CG LYS A 25 4.143 8.313 0.810 1.00 0.00 C ATOM 339 CD LYS A 25 4.846 8.120 -0.561 1.00 0.00 C ATOM 340 CE LYS A 25 4.869 9.448 -1.339 1.00 0.00 C ATOM 341 NZ LYS A 25 5.871 10.372 -0.738 1.00 0.00 N ATOM 0 H LYS A 25 0.303 6.671 0.141 1.00 0.00 H new ATOM 0 HA LYS A 25 3.233 5.998 0.360 1.00 0.00 H new ATOM 0 HB2 LYS A 25 2.277 8.455 -0.248 1.00 0.00 H new ATOM 0 HB3 LYS A 25 2.119 8.547 1.495 1.00 0.00 H new ATOM 0 HG2 LYS A 25 4.306 9.329 1.168 1.00 0.00 H new ATOM 0 HG3 LYS A 25 4.582 7.641 1.548 1.00 0.00 H new ATOM 0 HD2 LYS A 25 5.864 7.762 -0.408 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.324 7.359 -1.141 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.114 9.262 -2.385 1.00 0.00 H new ATOM 0 HE3 LYS A 25 3.881 9.907 -1.320 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 5.427 11.295 -0.557 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 6.218 9.973 0.158 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 6.668 10.494 -1.394 1.00 0.00 H new ATOM 355 N CYS A 26 3.073 6.272 2.979 1.00 0.00 N ATOM 356 CA CYS A 26 2.967 5.940 4.431 1.00 0.00 C ATOM 357 C CYS A 26 2.298 7.086 5.203 1.00 0.00 C ATOM 358 O CYS A 26 2.889 8.104 5.501 1.00 0.00 O ATOM 359 CB CYS A 26 4.379 5.655 4.958 1.00 0.00 C ATOM 360 SG CYS A 26 5.144 4.103 4.430 1.00 0.00 S ATOM 0 H CYS A 26 3.994 6.594 2.682 1.00 0.00 H new ATOM 0 HA CYS A 26 2.341 5.059 4.573 1.00 0.00 H new ATOM 0 HB2 CYS A 26 5.028 6.476 4.653 1.00 0.00 H new ATOM 0 HB3 CYS A 26 4.344 5.664 6.047 1.00 0.00 H new HETATM 365 N NH2 A 27 1.047 6.953 5.546 1.00 0.00 N TER 368 NH2 A 27