USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 178 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 Single : A 1 CYS N :NH3+ -133:sc= 0.148 (180deg=0.000228) USER MOD Single : A 2 LYS NZ :NH3+ -146:sc= -1.21 (180deg=-3.17!) USER MOD Single : A 4 LYS NZ :NH3+ 164:sc= -0.0547 (180deg=-0.393) 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 159:sc= -0.586 (180deg=-1.27) USER MOD Single : A 13 TYR OH : rot 63:sc= 0.716 USER MOD Single : A 17 THR OG1 : rot -61:sc= 0.861 USER MOD Single : A 19 SER OG : rot 52:sc= 0.761 USER MOD Single : A 22 SER OG : rot 1:sc= 0.427 USER MOD Single : A 24 LYS NZ :NH3+ 162:sc= -0.077 (180deg=-0.456) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 20.937 -5.460 3.783 1.00 0.00 N ATOM 2 CA CYS A 1 20.001 -4.312 3.628 1.00 0.00 C ATOM 3 C CYS A 1 20.112 -3.367 4.838 1.00 0.00 C ATOM 4 O CYS A 1 20.879 -3.626 5.746 1.00 0.00 O ATOM 5 CB CYS A 1 18.574 -4.829 3.518 1.00 0.00 C ATOM 6 SG CYS A 1 17.934 -5.758 4.930 1.00 0.00 S ATOM 0 H1 CYS A 1 21.461 -5.603 2.896 1.00 0.00 H new ATOM 0 H2 CYS A 1 21.607 -5.260 4.552 1.00 0.00 H new ATOM 0 H3 CYS A 1 20.397 -6.320 4.009 1.00 0.00 H new ATOM 0 HA CYS A 1 20.263 -3.763 2.724 1.00 0.00 H new ATOM 0 HB2 CYS A 1 17.916 -3.977 3.345 1.00 0.00 H new ATOM 0 HB3 CYS A 1 18.510 -5.465 2.635 1.00 0.00 H new ATOM 13 N LYS A 2 19.337 -2.306 4.816 1.00 0.00 N ATOM 14 CA LYS A 2 19.346 -1.293 5.931 1.00 0.00 C ATOM 15 C LYS A 2 18.010 -0.545 6.103 1.00 0.00 C ATOM 16 O LYS A 2 17.043 -0.781 5.407 1.00 0.00 O ATOM 17 CB LYS A 2 20.460 -0.230 5.692 1.00 0.00 C ATOM 18 CG LYS A 2 21.850 -0.893 5.689 1.00 0.00 C ATOM 19 CD LYS A 2 22.978 0.144 5.535 1.00 0.00 C ATOM 20 CE LYS A 2 23.026 1.098 6.750 1.00 0.00 C ATOM 21 NZ LYS A 2 24.143 2.070 6.592 1.00 0.00 N ATOM 0 H LYS A 2 18.686 -2.093 4.060 1.00 0.00 H new ATOM 0 HA LYS A 2 19.530 -1.868 6.839 1.00 0.00 H new ATOM 0 HB2 LYS A 2 20.290 0.275 4.741 1.00 0.00 H new ATOM 0 HB3 LYS A 2 20.416 0.532 6.470 1.00 0.00 H new ATOM 0 HG2 LYS A 2 21.990 -1.447 6.617 1.00 0.00 H new ATOM 0 HG3 LYS A 2 21.906 -1.615 4.875 1.00 0.00 H new ATOM 0 HD2 LYS A 2 23.935 -0.368 5.432 1.00 0.00 H new ATOM 0 HD3 LYS A 2 22.825 0.720 4.622 1.00 0.00 H new ATOM 0 HE2 LYS A 2 22.080 1.631 6.842 1.00 0.00 H new ATOM 0 HE3 LYS A 2 23.159 0.525 7.668 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 24.546 2.291 7.525 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 24.880 1.656 5.986 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 23.785 2.943 6.154 1.00 0.00 H new ATOM 35 N GLY A 3 18.022 0.356 7.053 1.00 0.00 N ATOM 36 CA GLY A 3 16.820 1.189 7.382 1.00 0.00 C ATOM 37 C GLY A 3 16.469 2.259 6.334 1.00 0.00 C ATOM 38 O GLY A 3 17.206 2.508 5.398 1.00 0.00 O ATOM 0 H GLY A 3 18.838 0.556 7.632 1.00 0.00 H new ATOM 0 HA2 GLY A 3 15.962 0.529 7.508 1.00 0.00 H new ATOM 0 HA3 GLY A 3 16.988 1.681 8.340 1.00 0.00 H new ATOM 42 N LYS A 4 15.325 2.863 6.546 1.00 0.00 N ATOM 43 CA LYS A 4 14.824 3.931 5.626 1.00 0.00 C ATOM 44 C LYS A 4 15.760 5.151 5.625 1.00 0.00 C ATOM 45 O LYS A 4 16.307 5.520 6.646 1.00 0.00 O ATOM 46 CB LYS A 4 13.399 4.349 6.072 1.00 0.00 C ATOM 47 CG LYS A 4 13.394 4.881 7.524 1.00 0.00 C ATOM 48 CD LYS A 4 11.954 5.273 7.911 1.00 0.00 C ATOM 49 CE LYS A 4 11.925 5.800 9.357 1.00 0.00 C ATOM 50 NZ LYS A 4 12.796 7.003 9.487 1.00 0.00 N ATOM 0 H LYS A 4 14.707 2.657 7.331 1.00 0.00 H new ATOM 0 HA LYS A 4 14.796 3.538 4.610 1.00 0.00 H new ATOM 0 HB2 LYS A 4 13.017 5.118 5.400 1.00 0.00 H new ATOM 0 HB3 LYS A 4 12.727 3.495 5.994 1.00 0.00 H new ATOM 0 HG2 LYS A 4 13.773 4.119 8.205 1.00 0.00 H new ATOM 0 HG3 LYS A 4 14.055 5.743 7.611 1.00 0.00 H new ATOM 0 HD2 LYS A 4 11.580 6.036 7.229 1.00 0.00 H new ATOM 0 HD3 LYS A 4 11.295 4.410 7.816 1.00 0.00 H new ATOM 0 HE2 LYS A 4 10.903 6.051 9.639 1.00 0.00 H new ATOM 0 HE3 LYS A 4 12.263 5.022 10.042 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 12.566 7.504 10.369 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 13.793 6.709 9.506 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 12.637 7.636 8.677 1.00 0.00 H new ATOM 64 N GLY A 5 15.912 5.731 4.462 1.00 0.00 N ATOM 65 CA GLY A 5 16.789 6.928 4.296 1.00 0.00 C ATOM 66 C GLY A 5 18.277 6.583 4.454 1.00 0.00 C ATOM 67 O GLY A 5 19.111 7.463 4.362 1.00 0.00 O ATOM 0 H GLY A 5 15.456 5.419 3.605 1.00 0.00 H new ATOM 0 HA2 GLY A 5 16.622 7.365 3.312 1.00 0.00 H new ATOM 0 HA3 GLY A 5 16.513 7.684 5.032 1.00 0.00 H new ATOM 71 N ALA A 6 18.571 5.324 4.681 1.00 0.00 N ATOM 72 CA ALA A 6 20.002 4.903 4.850 1.00 0.00 C ATOM 73 C ALA A 6 20.609 4.630 3.474 1.00 0.00 C ATOM 74 O ALA A 6 19.894 4.614 2.491 1.00 0.00 O ATOM 75 CB ALA A 6 20.069 3.628 5.699 1.00 0.00 C ATOM 0 H ALA A 6 17.886 4.572 4.757 1.00 0.00 H new ATOM 0 HA ALA A 6 20.559 5.696 5.349 1.00 0.00 H new ATOM 0 HB1 ALA A 6 21.109 3.325 5.820 1.00 0.00 H new ATOM 0 HB2 ALA A 6 19.631 3.820 6.679 1.00 0.00 H new ATOM 0 HB3 ALA A 6 19.514 2.831 5.203 1.00 0.00 H new ATOM 81 N LYS A 7 21.903 4.421 3.435 1.00 0.00 N ATOM 82 CA LYS A 7 22.578 4.144 2.128 1.00 0.00 C ATOM 83 C LYS A 7 21.823 3.022 1.402 1.00 0.00 C ATOM 84 O LYS A 7 21.546 1.985 1.977 1.00 0.00 O ATOM 85 CB LYS A 7 24.046 3.737 2.395 1.00 0.00 C ATOM 86 CG LYS A 7 24.129 2.475 3.286 1.00 0.00 C ATOM 87 CD LYS A 7 25.598 2.086 3.548 1.00 0.00 C ATOM 88 CE LYS A 7 26.354 3.192 4.318 1.00 0.00 C ATOM 89 NZ LYS A 7 27.753 2.750 4.578 1.00 0.00 N ATOM 0 H LYS A 7 22.519 4.430 4.248 1.00 0.00 H new ATOM 0 HA LYS A 7 22.571 5.034 1.498 1.00 0.00 H new ATOM 0 HB2 LYS A 7 24.551 3.549 1.448 1.00 0.00 H new ATOM 0 HB3 LYS A 7 24.571 4.561 2.878 1.00 0.00 H new ATOM 0 HG2 LYS A 7 23.622 2.659 4.233 1.00 0.00 H new ATOM 0 HG3 LYS A 7 23.610 1.648 2.802 1.00 0.00 H new ATOM 0 HD2 LYS A 7 25.632 1.157 4.118 1.00 0.00 H new ATOM 0 HD3 LYS A 7 26.099 1.896 2.599 1.00 0.00 H new ATOM 0 HE2 LYS A 7 26.355 4.116 3.740 1.00 0.00 H new ATOM 0 HE3 LYS A 7 25.848 3.405 5.260 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 28.262 3.495 5.096 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 27.742 1.879 5.146 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 28.233 2.568 3.674 1.00 0.00 H new ATOM 103 N CYS A 8 21.504 3.275 0.161 1.00 0.00 N ATOM 104 CA CYS A 8 20.764 2.250 -0.633 1.00 0.00 C ATOM 105 C CYS A 8 21.304 2.067 -2.057 1.00 0.00 C ATOM 106 O CYS A 8 22.307 2.651 -2.421 1.00 0.00 O ATOM 107 CB CYS A 8 19.322 2.667 -0.676 1.00 0.00 C ATOM 108 SG CYS A 8 18.833 4.195 -1.501 1.00 0.00 S ATOM 0 H CYS A 8 21.721 4.140 -0.335 1.00 0.00 H new ATOM 0 HA CYS A 8 20.893 1.283 -0.147 1.00 0.00 H new ATOM 0 HB2 CYS A 8 18.767 1.856 -1.147 1.00 0.00 H new ATOM 0 HB3 CYS A 8 18.976 2.734 0.355 1.00 0.00 H new ATOM 113 N SER A 9 20.607 1.252 -2.814 1.00 0.00 N ATOM 114 CA SER A 9 21.002 0.964 -4.228 1.00 0.00 C ATOM 115 C SER A 9 19.774 0.962 -5.149 1.00 0.00 C ATOM 116 O SER A 9 18.809 0.267 -4.892 1.00 0.00 O ATOM 117 CB SER A 9 21.676 -0.395 -4.263 1.00 0.00 C ATOM 118 OG SER A 9 22.813 -0.255 -3.423 1.00 0.00 O ATOM 0 H SER A 9 19.766 0.766 -2.504 1.00 0.00 H new ATOM 0 HA SER A 9 21.683 1.738 -4.582 1.00 0.00 H new ATOM 0 HB2 SER A 9 21.009 -1.177 -3.900 1.00 0.00 H new ATOM 0 HB3 SER A 9 21.965 -0.668 -5.278 1.00 0.00 H new ATOM 0 HG SER A 9 23.304 -1.102 -3.394 1.00 0.00 H new ATOM 124 N ARG A 10 19.853 1.740 -6.201 1.00 0.00 N ATOM 125 CA ARG A 10 18.736 1.846 -7.192 1.00 0.00 C ATOM 126 C ARG A 10 18.617 0.576 -8.067 1.00 0.00 C ATOM 127 O ARG A 10 17.972 0.600 -9.098 1.00 0.00 O ATOM 128 CB ARG A 10 18.982 3.076 -8.111 1.00 0.00 C ATOM 129 CG ARG A 10 18.994 4.445 -7.365 1.00 0.00 C ATOM 130 CD ARG A 10 20.128 4.585 -6.331 1.00 0.00 C ATOM 131 NE ARG A 10 21.438 4.349 -7.009 1.00 0.00 N ATOM 132 CZ ARG A 10 22.524 4.093 -6.322 1.00 0.00 C ATOM 133 NH1 ARG A 10 22.492 4.040 -5.016 1.00 0.00 N ATOM 134 NH2 ARG A 10 23.629 3.891 -6.983 1.00 0.00 N ATOM 0 H ARG A 10 20.664 2.319 -6.419 1.00 0.00 H new ATOM 0 HA ARG A 10 17.806 1.959 -6.636 1.00 0.00 H new ATOM 0 HB2 ARG A 10 19.935 2.947 -8.623 1.00 0.00 H new ATOM 0 HB3 ARG A 10 18.209 3.101 -8.879 1.00 0.00 H new ATOM 0 HG2 ARG A 10 19.084 5.246 -8.099 1.00 0.00 H new ATOM 0 HG3 ARG A 10 18.037 4.581 -6.861 1.00 0.00 H new ATOM 0 HD2 ARG A 10 20.109 5.579 -5.884 1.00 0.00 H new ATOM 0 HD3 ARG A 10 19.989 3.869 -5.521 1.00 0.00 H new ATOM 0 HE ARG A 10 21.488 4.388 -8.027 1.00 0.00 H new ATOM 0 HH11 ARG A 10 21.615 4.199 -4.520 1.00 0.00 H new ATOM 0 HH12 ARG A 10 23.344 3.840 -4.493 1.00 0.00 H new ATOM 0 HH21 ARG A 10 23.629 3.935 -8.002 1.00 0.00 H new ATOM 0 HH22 ARG A 10 24.494 3.689 -6.481 1.00 0.00 H new ATOM 148 N LEU A 11 19.236 -0.494 -7.633 1.00 0.00 N ATOM 149 CA LEU A 11 19.194 -1.777 -8.394 1.00 0.00 C ATOM 150 C LEU A 11 19.383 -2.991 -7.474 1.00 0.00 C ATOM 151 O LEU A 11 19.080 -4.098 -7.876 1.00 0.00 O ATOM 152 CB LEU A 11 20.308 -1.781 -9.487 1.00 0.00 C ATOM 153 CG LEU A 11 21.777 -1.712 -8.935 1.00 0.00 C ATOM 154 CD1 LEU A 11 22.745 -1.840 -10.131 1.00 0.00 C ATOM 155 CD2 LEU A 11 22.093 -0.367 -8.230 1.00 0.00 C ATOM 0 H LEU A 11 19.777 -0.531 -6.769 1.00 0.00 H new ATOM 0 HA LEU A 11 18.211 -1.852 -8.859 1.00 0.00 H new ATOM 0 HB2 LEU A 11 20.203 -2.684 -10.088 1.00 0.00 H new ATOM 0 HB3 LEU A 11 20.146 -0.934 -10.153 1.00 0.00 H new ATOM 0 HG LEU A 11 21.890 -2.515 -8.207 1.00 0.00 H new ATOM 0 HD11 LEU A 11 23.774 -1.795 -9.773 1.00 0.00 H new ATOM 0 HD12 LEU A 11 22.577 -2.792 -10.634 1.00 0.00 H new ATOM 0 HD13 LEU A 11 22.568 -1.023 -10.831 1.00 0.00 H new ATOM 0 HD21 LEU A 11 23.122 -0.378 -7.870 1.00 0.00 H new ATOM 0 HD22 LEU A 11 21.965 0.453 -8.937 1.00 0.00 H new ATOM 0 HD23 LEU A 11 21.415 -0.230 -7.388 1.00 0.00 H new ATOM 167 N MET A 12 19.870 -2.761 -6.277 1.00 0.00 N ATOM 168 CA MET A 12 20.084 -3.893 -5.314 1.00 0.00 C ATOM 169 C MET A 12 19.043 -3.761 -4.214 1.00 0.00 C ATOM 170 O MET A 12 18.732 -4.717 -3.530 1.00 0.00 O ATOM 171 CB MET A 12 21.534 -3.819 -4.746 1.00 0.00 C ATOM 172 CG MET A 12 21.825 -5.043 -3.854 1.00 0.00 C ATOM 173 SD MET A 12 23.493 -5.189 -3.161 1.00 0.00 S ATOM 174 CE MET A 12 23.264 -4.199 -1.662 1.00 0.00 C ATOM 0 H MET A 12 20.129 -1.840 -5.924 1.00 0.00 H new ATOM 0 HA MET A 12 19.972 -4.862 -5.801 1.00 0.00 H new ATOM 0 HB2 MET A 12 22.251 -3.780 -5.566 1.00 0.00 H new ATOM 0 HB3 MET A 12 21.659 -2.903 -4.169 1.00 0.00 H new ATOM 0 HG2 MET A 12 21.116 -5.033 -3.026 1.00 0.00 H new ATOM 0 HG3 MET A 12 21.622 -5.941 -4.437 1.00 0.00 H new ATOM 0 HE1 MET A 12 24.028 -4.463 -0.931 1.00 0.00 H new ATOM 0 HE2 MET A 12 23.348 -3.141 -1.909 1.00 0.00 H new ATOM 0 HE3 MET A 12 22.277 -4.396 -1.243 1.00 0.00 H new ATOM 184 N TYR A 13 18.539 -2.559 -4.097 1.00 0.00 N ATOM 185 CA TYR A 13 17.499 -2.220 -3.087 1.00 0.00 C ATOM 186 C TYR A 13 17.901 -2.774 -1.719 1.00 0.00 C ATOM 187 O TYR A 13 17.279 -3.641 -1.136 1.00 0.00 O ATOM 188 CB TYR A 13 16.172 -2.807 -3.609 1.00 0.00 C ATOM 189 CG TYR A 13 15.976 -2.279 -5.047 1.00 0.00 C ATOM 190 CD1 TYR A 13 15.872 -0.925 -5.301 1.00 0.00 C ATOM 191 CD2 TYR A 13 15.918 -3.161 -6.109 1.00 0.00 C ATOM 192 CE1 TYR A 13 15.715 -0.460 -6.589 1.00 0.00 C ATOM 193 CE2 TYR A 13 15.761 -2.696 -7.398 1.00 0.00 C ATOM 194 CZ TYR A 13 15.658 -1.343 -7.646 1.00 0.00 C ATOM 195 OH TYR A 13 15.503 -0.879 -8.936 1.00 0.00 O ATOM 0 H TYR A 13 18.819 -1.773 -4.683 1.00 0.00 H new ATOM 0 HA TYR A 13 17.387 -1.144 -2.951 1.00 0.00 H new ATOM 0 HB2 TYR A 13 16.203 -3.897 -3.600 1.00 0.00 H new ATOM 0 HB3 TYR A 13 15.341 -2.506 -2.972 1.00 0.00 H new ATOM 0 HD1 TYR A 13 15.914 -0.223 -4.481 1.00 0.00 H new ATOM 0 HD2 TYR A 13 15.996 -4.223 -5.928 1.00 0.00 H new ATOM 0 HE1 TYR A 13 15.636 0.602 -6.771 1.00 0.00 H new ATOM 0 HE2 TYR A 13 15.718 -3.396 -8.219 1.00 0.00 H new ATOM 0 HH TYR A 13 16.277 -0.330 -9.182 1.00 0.00 H new ATOM 205 N ASP A 14 18.986 -2.192 -1.291 1.00 0.00 N ATOM 206 CA ASP A 14 19.658 -2.486 0.015 1.00 0.00 C ATOM 207 C ASP A 14 18.820 -1.897 1.173 1.00 0.00 C ATOM 208 O ASP A 14 19.315 -1.647 2.252 1.00 0.00 O ATOM 209 CB ASP A 14 21.070 -1.854 -0.051 1.00 0.00 C ATOM 210 CG ASP A 14 21.887 -2.118 1.231 1.00 0.00 C ATOM 211 OD1 ASP A 14 22.319 -3.251 1.374 1.00 0.00 O ATOM 212 OD2 ASP A 14 22.034 -1.175 1.995 1.00 0.00 O ATOM 0 H ASP A 14 19.468 -1.474 -1.832 1.00 0.00 H new ATOM 0 HA ASP A 14 19.744 -3.558 0.195 1.00 0.00 H new ATOM 0 HB2 ASP A 14 21.606 -2.256 -0.911 1.00 0.00 H new ATOM 0 HB3 ASP A 14 20.978 -0.779 -0.206 1.00 0.00 H new ATOM 217 N CYS A 15 17.563 -1.684 0.894 1.00 0.00 N ATOM 218 CA CYS A 15 16.609 -1.122 1.896 1.00 0.00 C ATOM 219 C CYS A 15 15.702 -2.182 2.532 1.00 0.00 C ATOM 220 O CYS A 15 14.691 -2.563 1.968 1.00 0.00 O ATOM 221 CB CYS A 15 15.792 -0.079 1.179 1.00 0.00 C ATOM 222 SG CYS A 15 16.808 1.208 0.429 1.00 0.00 S ATOM 0 H CYS A 15 17.144 -1.882 -0.015 1.00 0.00 H new ATOM 0 HA CYS A 15 17.171 -0.696 2.727 1.00 0.00 H new ATOM 0 HB2 CYS A 15 15.194 -0.561 0.405 1.00 0.00 H new ATOM 0 HB3 CYS A 15 15.096 0.378 1.882 1.00 0.00 H new ATOM 227 N CYS A 16 16.104 -2.619 3.701 1.00 0.00 N ATOM 228 CA CYS A 16 15.337 -3.650 4.457 1.00 0.00 C ATOM 229 C CYS A 16 13.855 -3.275 4.548 1.00 0.00 C ATOM 230 O CYS A 16 12.979 -4.108 4.425 1.00 0.00 O ATOM 231 CB CYS A 16 15.862 -3.770 5.887 1.00 0.00 C ATOM 232 SG CYS A 16 17.572 -4.250 6.220 1.00 0.00 S ATOM 0 H CYS A 16 16.950 -2.295 4.170 1.00 0.00 H new ATOM 0 HA CYS A 16 15.457 -4.592 3.921 1.00 0.00 H new ATOM 0 HB2 CYS A 16 15.704 -2.804 6.366 1.00 0.00 H new ATOM 0 HB3 CYS A 16 15.224 -4.489 6.401 1.00 0.00 H new ATOM 237 N THR A 17 13.660 -2.000 4.764 1.00 0.00 N ATOM 238 CA THR A 17 12.287 -1.432 4.894 1.00 0.00 C ATOM 239 C THR A 17 11.807 -0.664 3.646 1.00 0.00 C ATOM 240 O THR A 17 11.286 0.431 3.746 1.00 0.00 O ATOM 241 CB THR A 17 12.321 -0.545 6.183 1.00 0.00 C ATOM 242 OG1 THR A 17 11.013 -0.006 6.338 1.00 0.00 O ATOM 243 CG2 THR A 17 13.263 0.672 6.048 1.00 0.00 C ATOM 0 H THR A 17 14.411 -1.316 4.857 1.00 0.00 H new ATOM 0 HA THR A 17 11.550 -2.231 4.979 1.00 0.00 H new ATOM 0 HB THR A 17 12.663 -1.165 7.012 1.00 0.00 H new ATOM 0 HG1 THR A 17 10.791 0.543 5.557 1.00 0.00 H new ATOM 0 HG21 THR A 17 13.246 1.250 6.972 1.00 0.00 H new ATOM 0 HG22 THR A 17 14.279 0.326 5.855 1.00 0.00 H new ATOM 0 HG23 THR A 17 12.930 1.300 5.221 1.00 0.00 H new ATOM 251 N GLY A 18 11.994 -1.263 2.494 1.00 0.00 N ATOM 252 CA GLY A 18 11.546 -0.588 1.231 1.00 0.00 C ATOM 253 C GLY A 18 12.464 -0.737 0.017 1.00 0.00 C ATOM 254 O GLY A 18 12.959 -1.810 -0.271 1.00 0.00 O ATOM 0 H GLY A 18 12.431 -2.177 2.372 1.00 0.00 H new ATOM 0 HA2 GLY A 18 10.563 -0.978 0.966 1.00 0.00 H new ATOM 0 HA3 GLY A 18 11.422 0.475 1.437 1.00 0.00 H new ATOM 258 N SER A 19 12.648 0.376 -0.650 1.00 0.00 N ATOM 259 CA SER A 19 13.504 0.442 -1.874 1.00 0.00 C ATOM 260 C SER A 19 14.372 1.700 -1.794 1.00 0.00 C ATOM 261 O SER A 19 14.150 2.557 -0.958 1.00 0.00 O ATOM 262 CB SER A 19 12.575 0.481 -3.104 1.00 0.00 C ATOM 263 OG SER A 19 13.441 0.505 -4.230 1.00 0.00 O ATOM 0 H SER A 19 12.227 1.267 -0.388 1.00 0.00 H new ATOM 0 HA SER A 19 14.160 -0.425 -1.953 1.00 0.00 H new ATOM 0 HB2 SER A 19 11.921 -0.390 -3.130 1.00 0.00 H new ATOM 0 HB3 SER A 19 11.933 1.361 -3.083 1.00 0.00 H new ATOM 0 HG SER A 19 14.089 -0.227 -4.160 1.00 0.00 H new ATOM 269 N CYS A 20 15.334 1.776 -2.677 1.00 0.00 N ATOM 270 CA CYS A 20 16.246 2.944 -2.694 1.00 0.00 C ATOM 271 C CYS A 20 15.609 4.186 -3.309 1.00 0.00 C ATOM 272 O CYS A 20 14.738 4.093 -4.154 1.00 0.00 O ATOM 273 CB CYS A 20 17.474 2.538 -3.473 1.00 0.00 C ATOM 274 SG CYS A 20 18.885 3.663 -3.444 1.00 0.00 S ATOM 0 H CYS A 20 15.523 1.071 -3.389 1.00 0.00 H new ATOM 0 HA CYS A 20 16.494 3.218 -1.669 1.00 0.00 H new ATOM 0 HB2 CYS A 20 17.807 1.570 -3.097 1.00 0.00 H new ATOM 0 HB3 CYS A 20 17.181 2.392 -4.513 1.00 0.00 H new ATOM 279 N ARG A 21 16.084 5.312 -2.845 1.00 0.00 N ATOM 280 CA ARG A 21 15.585 6.628 -3.332 1.00 0.00 C ATOM 281 C ARG A 21 16.815 7.534 -3.477 1.00 0.00 C ATOM 282 O ARG A 21 17.125 8.335 -2.616 1.00 0.00 O ATOM 283 CB ARG A 21 14.573 7.233 -2.308 1.00 0.00 C ATOM 284 CG ARG A 21 13.384 6.269 -2.089 1.00 0.00 C ATOM 285 CD ARG A 21 12.410 6.875 -1.056 1.00 0.00 C ATOM 286 NE ARG A 21 11.904 8.191 -1.563 1.00 0.00 N ATOM 287 CZ ARG A 21 10.953 8.272 -2.462 1.00 0.00 C ATOM 288 NH1 ARG A 21 10.404 7.193 -2.954 1.00 0.00 N ATOM 289 NH2 ARG A 21 10.575 9.460 -2.845 1.00 0.00 N ATOM 0 H ARG A 21 16.812 5.374 -2.134 1.00 0.00 H new ATOM 0 HA ARG A 21 15.062 6.527 -4.283 1.00 0.00 H new ATOM 0 HB2 ARG A 21 15.075 7.422 -1.359 1.00 0.00 H new ATOM 0 HB3 ARG A 21 14.208 8.193 -2.672 1.00 0.00 H new ATOM 0 HG2 ARG A 21 12.867 6.093 -3.032 1.00 0.00 H new ATOM 0 HG3 ARG A 21 13.746 5.302 -1.739 1.00 0.00 H new ATOM 0 HD2 ARG A 21 11.576 6.194 -0.883 1.00 0.00 H new ATOM 0 HD3 ARG A 21 12.915 7.011 -0.100 1.00 0.00 H new ATOM 0 HE ARG A 21 12.312 9.051 -1.197 1.00 0.00 H new ATOM 0 HH11 ARG A 21 10.714 6.274 -2.639 1.00 0.00 H new ATOM 0 HH12 ARG A 21 9.665 7.270 -3.653 1.00 0.00 H new ATOM 0 HH21 ARG A 21 11.017 10.289 -2.447 1.00 0.00 H new ATOM 0 HH22 ARG A 21 9.838 9.560 -3.543 1.00 0.00 H new ATOM 303 N SER A 22 17.473 7.321 -4.590 1.00 0.00 N ATOM 304 CA SER A 22 18.709 8.057 -5.017 1.00 0.00 C ATOM 305 C SER A 22 19.823 7.989 -3.971 1.00 0.00 C ATOM 306 O SER A 22 20.395 8.975 -3.546 1.00 0.00 O ATOM 307 CB SER A 22 18.345 9.559 -5.340 1.00 0.00 C ATOM 308 OG SER A 22 17.869 10.174 -4.152 1.00 0.00 O ATOM 0 H SER A 22 17.181 6.616 -5.267 1.00 0.00 H new ATOM 0 HA SER A 22 19.091 7.568 -5.913 1.00 0.00 H new ATOM 0 HB2 SER A 22 19.221 10.088 -5.716 1.00 0.00 H new ATOM 0 HB3 SER A 22 17.586 9.605 -6.121 1.00 0.00 H new ATOM 0 HG SER A 22 17.899 9.529 -3.415 1.00 0.00 H new ATOM 314 N GLY A 23 20.076 6.764 -3.599 1.00 0.00 N ATOM 315 CA GLY A 23 21.131 6.450 -2.591 1.00 0.00 C ATOM 316 C GLY A 23 20.668 6.533 -1.132 1.00 0.00 C ATOM 317 O GLY A 23 21.454 6.290 -0.237 1.00 0.00 O ATOM 0 H GLY A 23 19.584 5.947 -3.960 1.00 0.00 H new ATOM 0 HA2 GLY A 23 21.509 5.445 -2.781 1.00 0.00 H new ATOM 0 HA3 GLY A 23 21.966 7.137 -2.733 1.00 0.00 H new ATOM 321 N LYS A 24 19.419 6.872 -0.928 1.00 0.00 N ATOM 322 CA LYS A 24 18.860 6.978 0.460 1.00 0.00 C ATOM 323 C LYS A 24 17.580 6.152 0.397 1.00 0.00 C ATOM 324 O LYS A 24 16.791 6.379 -0.495 1.00 0.00 O ATOM 325 CB LYS A 24 18.545 8.451 0.783 1.00 0.00 C ATOM 326 CG LYS A 24 19.838 9.285 0.697 1.00 0.00 C ATOM 327 CD LYS A 24 19.520 10.758 1.026 1.00 0.00 C ATOM 328 CE LYS A 24 20.808 11.597 0.943 1.00 0.00 C ATOM 329 NZ LYS A 24 21.383 11.531 -0.431 1.00 0.00 N ATOM 0 H LYS A 24 18.753 7.083 -1.672 1.00 0.00 H new ATOM 0 HA LYS A 24 19.545 6.627 1.232 1.00 0.00 H new ATOM 0 HB2 LYS A 24 17.804 8.837 0.083 1.00 0.00 H new ATOM 0 HB3 LYS A 24 18.114 8.531 1.781 1.00 0.00 H new ATOM 0 HG2 LYS A 24 20.581 8.897 1.394 1.00 0.00 H new ATOM 0 HG3 LYS A 24 20.268 9.208 -0.302 1.00 0.00 H new ATOM 0 HD2 LYS A 24 18.777 11.144 0.328 1.00 0.00 H new ATOM 0 HD3 LYS A 24 19.089 10.833 2.024 1.00 0.00 H new ATOM 0 HE2 LYS A 24 20.592 12.633 1.205 1.00 0.00 H new ATOM 0 HE3 LYS A 24 21.536 11.230 1.667 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 22.052 12.316 -0.565 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 21.880 10.626 -0.556 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 20.618 11.605 -1.131 1.00 0.00 H new ATOM 343 N CYS A 25 17.369 5.230 1.303 1.00 0.00 N ATOM 344 CA CYS A 25 16.122 4.420 1.227 1.00 0.00 C ATOM 345 C CYS A 25 14.813 5.190 1.370 1.00 0.00 C ATOM 346 O CYS A 25 14.755 6.300 1.860 1.00 0.00 O ATOM 347 CB CYS A 25 16.217 3.336 2.289 1.00 0.00 C ATOM 348 SG CYS A 25 17.541 2.135 2.063 1.00 0.00 S ATOM 0 H CYS A 25 17.995 5.008 2.077 1.00 0.00 H new ATOM 0 HA CYS A 25 16.072 4.017 0.215 1.00 0.00 H new ATOM 0 HB2 CYS A 25 16.347 3.814 3.260 1.00 0.00 H new ATOM 0 HB3 CYS A 25 15.268 2.801 2.322 1.00 0.00 H new HETATM 353 N NH2 A 26 13.741 4.597 0.925 1.00 0.00 N TER 356 NH2 A 26