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 11 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 CYS N :NH3+ -133:sc= 0.385 (180deg=0.0172) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 160:sc= -0.0167 (180deg=-0.283) USER MOD Single : A 6 GLN : amide:sc= -1.53! K(o=-1.5!,f=-0.72) USER MOD Single : A 7 SER OG : rot 37:sc= 0.215 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot -89:sc= 1.09 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot -52:sc= 1.1 USER MOD Single : A 25 LYS NZ :NH3+ 145:sc= -0.0104 (180deg=-0.501) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 12.104 -0.460 7.682 1.00 0.00 N ATOM 2 CA CYS A 1 10.663 -0.151 7.464 1.00 0.00 C ATOM 3 C CYS A 1 10.520 1.083 6.556 1.00 0.00 C ATOM 4 O CYS A 1 11.511 1.679 6.178 1.00 0.00 O ATOM 5 CB CYS A 1 9.991 0.109 8.820 1.00 0.00 C ATOM 6 SG CYS A 1 10.818 1.171 10.034 1.00 0.00 S ATOM 0 H1 CYS A 1 12.266 -1.477 7.540 1.00 0.00 H new ATOM 0 H2 CYS A 1 12.681 0.080 7.006 1.00 0.00 H new ATOM 0 H3 CYS A 1 12.372 -0.199 8.652 1.00 0.00 H new ATOM 0 HA CYS A 1 10.179 -0.998 6.977 1.00 0.00 H new ATOM 0 HB2 CYS A 1 9.010 0.541 8.621 1.00 0.00 H new ATOM 0 HB3 CYS A 1 9.823 -0.859 9.293 1.00 0.00 H new ATOM 13 N LYS A 2 9.298 1.434 6.229 1.00 0.00 N ATOM 14 CA LYS A 2 9.065 2.622 5.344 1.00 0.00 C ATOM 15 C LYS A 2 8.750 3.853 6.204 1.00 0.00 C ATOM 16 O LYS A 2 7.770 3.887 6.922 1.00 0.00 O ATOM 17 CB LYS A 2 7.873 2.356 4.377 1.00 0.00 C ATOM 18 CG LYS A 2 7.889 0.923 3.793 1.00 0.00 C ATOM 19 CD LYS A 2 8.851 0.848 2.588 1.00 0.00 C ATOM 20 CE LYS A 2 8.463 -0.353 1.707 1.00 0.00 C ATOM 21 NZ LYS A 2 9.339 -0.398 0.504 1.00 0.00 N ATOM 0 H LYS A 2 8.454 0.951 6.536 1.00 0.00 H new ATOM 0 HA LYS A 2 9.967 2.800 4.758 1.00 0.00 H new ATOM 0 HB2 LYS A 2 6.935 2.517 4.909 1.00 0.00 H new ATOM 0 HB3 LYS A 2 7.904 3.077 3.561 1.00 0.00 H new ATOM 0 HG2 LYS A 2 8.200 0.214 4.560 1.00 0.00 H new ATOM 0 HG3 LYS A 2 6.884 0.638 3.483 1.00 0.00 H new ATOM 0 HD2 LYS A 2 8.801 1.770 2.009 1.00 0.00 H new ATOM 0 HD3 LYS A 2 9.879 0.744 2.934 1.00 0.00 H new ATOM 0 HE2 LYS A 2 8.560 -1.279 2.274 1.00 0.00 H new ATOM 0 HE3 LYS A 2 7.419 -0.272 1.405 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 9.074 -1.211 -0.088 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 9.225 0.480 -0.042 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 10.331 -0.495 0.800 1.00 0.00 H new ATOM 35 N LEU A 3 9.605 4.837 6.099 1.00 0.00 N ATOM 36 CA LEU A 3 9.462 6.109 6.859 1.00 0.00 C ATOM 37 C LEU A 3 8.118 6.771 6.489 1.00 0.00 C ATOM 38 O LEU A 3 7.648 6.605 5.380 1.00 0.00 O ATOM 39 CB LEU A 3 10.694 6.972 6.467 1.00 0.00 C ATOM 40 CG LEU A 3 11.166 7.927 7.587 1.00 0.00 C ATOM 41 CD1 LEU A 3 10.059 8.924 7.934 1.00 0.00 C ATOM 42 CD2 LEU A 3 11.606 7.137 8.846 1.00 0.00 C ATOM 0 H LEU A 3 10.426 4.806 5.494 1.00 0.00 H new ATOM 0 HA LEU A 3 9.443 5.969 7.940 1.00 0.00 H new ATOM 0 HB2 LEU A 3 11.517 6.311 6.194 1.00 0.00 H new ATOM 0 HB3 LEU A 3 10.449 7.558 5.581 1.00 0.00 H new ATOM 0 HG LEU A 3 12.032 8.480 7.222 1.00 0.00 H new ATOM 0 HD11 LEU A 3 10.404 9.591 8.724 1.00 0.00 H new ATOM 0 HD12 LEU A 3 9.806 9.509 7.050 1.00 0.00 H new ATOM 0 HD13 LEU A 3 9.176 8.383 8.276 1.00 0.00 H new ATOM 0 HD21 LEU A 3 11.933 7.834 9.617 1.00 0.00 H new ATOM 0 HD22 LEU A 3 10.767 6.551 9.219 1.00 0.00 H new ATOM 0 HD23 LEU A 3 12.428 6.470 8.588 1.00 0.00 H new ATOM 54 N LYS A 4 7.529 7.493 7.412 1.00 0.00 N ATOM 55 CA LYS A 4 6.225 8.173 7.133 1.00 0.00 C ATOM 56 C LYS A 4 6.443 9.099 5.923 1.00 0.00 C ATOM 57 O LYS A 4 7.301 9.961 5.953 1.00 0.00 O ATOM 58 CB LYS A 4 5.821 8.972 8.387 1.00 0.00 C ATOM 59 CG LYS A 4 4.312 9.328 8.352 1.00 0.00 C ATOM 60 CD LYS A 4 4.054 10.540 7.421 1.00 0.00 C ATOM 61 CE LYS A 4 2.652 11.113 7.692 1.00 0.00 C ATOM 62 NZ LYS A 4 2.639 11.832 8.998 1.00 0.00 N ATOM 0 H LYS A 4 7.898 7.641 8.351 1.00 0.00 H new ATOM 0 HA LYS A 4 5.428 7.466 6.906 1.00 0.00 H new ATOM 0 HB2 LYS A 4 6.041 8.389 9.281 1.00 0.00 H new ATOM 0 HB3 LYS A 4 6.413 9.885 8.448 1.00 0.00 H new ATOM 0 HG2 LYS A 4 3.739 8.468 8.005 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.964 9.557 9.359 1.00 0.00 H new ATOM 0 HD2 LYS A 4 4.810 11.307 7.589 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.137 10.234 6.378 1.00 0.00 H new ATOM 0 HE2 LYS A 4 2.367 11.794 6.890 1.00 0.00 H new ATOM 0 HE3 LYS A 4 1.917 10.308 7.703 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 1.832 12.487 9.026 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 2.553 11.143 9.773 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 3.524 12.368 9.108 1.00 0.00 H new ATOM 76 N GLY A 5 5.657 8.885 4.900 1.00 0.00 N ATOM 77 CA GLY A 5 5.769 9.709 3.656 1.00 0.00 C ATOM 78 C GLY A 5 6.566 8.944 2.587 1.00 0.00 C ATOM 79 O GLY A 5 6.940 9.511 1.578 1.00 0.00 O ATOM 0 H GLY A 5 4.934 8.167 4.872 1.00 0.00 H new ATOM 0 HA2 GLY A 5 4.775 9.948 3.278 1.00 0.00 H new ATOM 0 HA3 GLY A 5 6.261 10.655 3.880 1.00 0.00 H new ATOM 83 N GLN A 6 6.795 7.677 2.849 1.00 0.00 N ATOM 84 CA GLN A 6 7.559 6.795 1.910 1.00 0.00 C ATOM 85 C GLN A 6 6.609 5.848 1.164 1.00 0.00 C ATOM 86 O GLN A 6 5.483 5.632 1.575 1.00 0.00 O ATOM 87 CB GLN A 6 8.588 5.994 2.736 1.00 0.00 C ATOM 88 CG GLN A 6 9.640 5.323 1.828 1.00 0.00 C ATOM 89 CD GLN A 6 10.671 4.596 2.702 1.00 0.00 C ATOM 90 OE1 GLN A 6 10.898 3.412 2.557 1.00 0.00 O ATOM 91 NE2 GLN A 6 11.317 5.265 3.619 1.00 0.00 N ATOM 0 H GLN A 6 6.475 7.208 3.696 1.00 0.00 H new ATOM 0 HA GLN A 6 8.071 7.400 1.162 1.00 0.00 H new ATOM 0 HB2 GLN A 6 9.086 6.658 3.443 1.00 0.00 H new ATOM 0 HB3 GLN A 6 8.073 5.233 3.322 1.00 0.00 H new ATOM 0 HG2 GLN A 6 9.157 4.618 1.151 1.00 0.00 H new ATOM 0 HG3 GLN A 6 10.134 6.072 1.209 1.00 0.00 H new ATOM 0 HE21 GLN A 6 11.134 6.260 3.749 1.00 0.00 H new ATOM 0 HE22 GLN A 6 12.005 4.793 4.205 1.00 0.00 H new ATOM 100 N SER A 7 7.122 5.318 0.082 1.00 0.00 N ATOM 101 CA SER A 7 6.363 4.372 -0.783 1.00 0.00 C ATOM 102 C SER A 7 5.946 3.097 -0.034 1.00 0.00 C ATOM 103 O SER A 7 6.763 2.395 0.532 1.00 0.00 O ATOM 104 CB SER A 7 7.250 4.015 -1.990 1.00 0.00 C ATOM 105 OG SER A 7 8.513 3.650 -1.445 1.00 0.00 O ATOM 0 H SER A 7 8.069 5.511 -0.245 1.00 0.00 H new ATOM 0 HA SER A 7 5.441 4.855 -1.105 1.00 0.00 H new ATOM 0 HB2 SER A 7 6.819 3.194 -2.563 1.00 0.00 H new ATOM 0 HB3 SER A 7 7.347 4.862 -2.669 1.00 0.00 H new ATOM 0 HG SER A 7 8.379 3.168 -0.602 1.00 0.00 H new ATOM 111 N CYS A 8 4.662 2.858 -0.066 1.00 0.00 N ATOM 112 CA CYS A 8 4.048 1.667 0.600 1.00 0.00 C ATOM 113 C CYS A 8 2.666 1.408 -0.027 1.00 0.00 C ATOM 114 O CYS A 8 2.310 2.009 -1.023 1.00 0.00 O ATOM 115 CB CYS A 8 3.899 1.971 2.084 1.00 0.00 C ATOM 116 SG CYS A 8 2.892 3.431 2.438 1.00 0.00 S ATOM 0 H CYS A 8 3.990 3.459 -0.542 1.00 0.00 H new ATOM 0 HA CYS A 8 4.673 0.784 0.469 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.455 1.107 2.579 1.00 0.00 H new ATOM 0 HB3 CYS A 8 4.889 2.112 2.517 1.00 0.00 H new ATOM 121 N ARG A 9 1.935 0.514 0.590 1.00 0.00 N ATOM 122 CA ARG A 9 0.565 0.147 0.114 1.00 0.00 C ATOM 123 C ARG A 9 -0.343 0.007 1.342 1.00 0.00 C ATOM 124 O ARG A 9 0.091 -0.447 2.383 1.00 0.00 O ATOM 125 CB ARG A 9 0.632 -1.187 -0.656 1.00 0.00 C ATOM 126 CG ARG A 9 1.211 -0.931 -2.069 1.00 0.00 C ATOM 127 CD ARG A 9 0.818 -2.077 -3.016 1.00 0.00 C ATOM 128 NE ARG A 9 1.636 -3.280 -2.673 1.00 0.00 N ATOM 129 CZ ARG A 9 1.495 -4.408 -3.326 1.00 0.00 C ATOM 130 NH1 ARG A 9 0.629 -4.511 -4.299 1.00 0.00 N ATOM 131 NH2 ARG A 9 2.243 -5.417 -2.973 1.00 0.00 N ATOM 0 H ARG A 9 2.238 0.011 1.424 1.00 0.00 H new ATOM 0 HA ARG A 9 0.170 0.913 -0.553 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.256 -1.900 -0.118 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.362 -1.627 -0.732 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.838 0.017 -2.457 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.297 -0.848 -2.016 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -0.244 -2.301 -2.918 1.00 0.00 H new ATOM 0 HD3 ARG A 9 0.988 -1.787 -4.053 1.00 0.00 H new ATOM 0 HE ARG A 9 2.317 -3.222 -1.916 1.00 0.00 H new ATOM 0 HH11 ARG A 9 0.054 -3.709 -4.557 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.528 -5.394 -4.800 1.00 0.00 H new ATOM 0 HH21 ARG A 9 2.912 -5.314 -2.210 1.00 0.00 H new ATOM 0 HH22 ARG A 9 2.159 -6.309 -3.460 1.00 0.00 H new ATOM 145 N LYS A 10 -1.581 0.406 1.178 1.00 0.00 N ATOM 146 CA LYS A 10 -2.573 0.325 2.297 1.00 0.00 C ATOM 147 C LYS A 10 -2.708 -1.104 2.842 1.00 0.00 C ATOM 148 O LYS A 10 -2.595 -2.062 2.102 1.00 0.00 O ATOM 149 CB LYS A 10 -3.950 0.818 1.792 1.00 0.00 C ATOM 150 CG LYS A 10 -4.373 0.078 0.498 1.00 0.00 C ATOM 151 CD LYS A 10 -5.854 0.385 0.206 1.00 0.00 C ATOM 152 CE LYS A 10 -6.264 -0.277 -1.119 1.00 0.00 C ATOM 153 NZ LYS A 10 -7.724 -0.089 -1.345 1.00 0.00 N ATOM 0 H LYS A 10 -1.951 0.788 0.308 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.216 0.957 3.110 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.701 0.660 2.566 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.908 1.891 1.603 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.751 0.396 -0.338 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -4.227 -0.996 0.614 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -6.480 0.015 1.018 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -6.009 1.462 0.149 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -5.700 0.158 -1.944 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -6.024 -1.340 -1.095 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -7.997 -0.538 -2.242 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -8.255 -0.524 -0.564 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -7.941 0.927 -1.387 1.00 0.00 H new ATOM 167 N THR A 11 -2.942 -1.183 4.130 1.00 0.00 N ATOM 168 CA THR A 11 -3.106 -2.487 4.855 1.00 0.00 C ATOM 169 C THR A 11 -1.827 -3.351 4.873 1.00 0.00 C ATOM 170 O THR A 11 -1.782 -4.353 5.562 1.00 0.00 O ATOM 171 CB THR A 11 -4.312 -3.269 4.192 1.00 0.00 C ATOM 172 OG1 THR A 11 -5.043 -3.776 5.300 1.00 0.00 O ATOM 173 CG2 THR A 11 -3.920 -4.543 3.396 1.00 0.00 C ATOM 0 H THR A 11 -3.030 -0.365 4.733 1.00 0.00 H new ATOM 0 HA THR A 11 -3.313 -2.269 5.903 1.00 0.00 H new ATOM 0 HB THR A 11 -4.812 -2.585 3.506 1.00 0.00 H new ATOM 0 HG1 THR A 11 -5.819 -4.280 4.977 1.00 0.00 H new ATOM 0 HG21 THR A 11 -4.817 -5.004 2.983 1.00 0.00 H new ATOM 0 HG22 THR A 11 -3.245 -4.272 2.585 1.00 0.00 H new ATOM 0 HG23 THR A 11 -3.423 -5.249 4.061 1.00 0.00 H new ATOM 181 N SER A 12 -0.829 -2.948 4.126 1.00 0.00 N ATOM 182 CA SER A 12 0.454 -3.717 4.074 1.00 0.00 C ATOM 183 C SER A 12 1.264 -3.483 5.358 1.00 0.00 C ATOM 184 O SER A 12 2.026 -4.334 5.773 1.00 0.00 O ATOM 185 CB SER A 12 1.249 -3.253 2.837 1.00 0.00 C ATOM 186 OG SER A 12 1.910 -4.425 2.383 1.00 0.00 O ATOM 0 H SER A 12 -0.848 -2.111 3.544 1.00 0.00 H new ATOM 0 HA SER A 12 0.249 -4.785 3.998 1.00 0.00 H new ATOM 0 HB2 SER A 12 0.590 -2.846 2.070 1.00 0.00 H new ATOM 0 HB3 SER A 12 1.961 -2.469 3.093 1.00 0.00 H new ATOM 0 HG SER A 12 2.779 -4.505 2.830 1.00 0.00 H new ATOM 192 N TYR A 13 1.060 -2.323 5.936 1.00 0.00 N ATOM 193 CA TYR A 13 1.753 -1.902 7.195 1.00 0.00 C ATOM 194 C TYR A 13 3.286 -2.038 7.130 1.00 0.00 C ATOM 195 O TYR A 13 3.946 -2.128 8.148 1.00 0.00 O ATOM 196 CB TYR A 13 1.191 -2.753 8.355 1.00 0.00 C ATOM 197 CG TYR A 13 -0.350 -2.720 8.375 1.00 0.00 C ATOM 198 CD1 TYR A 13 -1.046 -1.525 8.328 1.00 0.00 C ATOM 199 CD2 TYR A 13 -1.063 -3.902 8.442 1.00 0.00 C ATOM 200 CE1 TYR A 13 -2.424 -1.516 8.348 1.00 0.00 C ATOM 201 CE2 TYR A 13 -2.441 -3.892 8.461 1.00 0.00 C ATOM 202 CZ TYR A 13 -3.132 -2.699 8.414 1.00 0.00 C ATOM 203 OH TYR A 13 -4.512 -2.688 8.430 1.00 0.00 O ATOM 0 H TYR A 13 0.414 -1.623 5.570 1.00 0.00 H new ATOM 0 HA TYR A 13 1.559 -0.840 7.347 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.534 -3.783 8.253 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.578 -2.380 9.303 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -0.505 -0.592 8.275 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.535 -4.843 8.480 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.954 -0.576 8.312 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -2.984 -4.824 8.513 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.846 -3.608 8.478 1.00 0.00 H new ATOM 213 N ASP A 14 3.805 -2.045 5.927 1.00 0.00 N ATOM 214 CA ASP A 14 5.282 -2.169 5.718 1.00 0.00 C ATOM 215 C ASP A 14 6.019 -0.963 6.319 1.00 0.00 C ATOM 216 O ASP A 14 7.222 -0.993 6.504 1.00 0.00 O ATOM 217 CB ASP A 14 5.542 -2.259 4.205 1.00 0.00 C ATOM 218 CG ASP A 14 5.326 -3.705 3.728 1.00 0.00 C ATOM 219 OD1 ASP A 14 4.214 -4.178 3.901 1.00 0.00 O ATOM 220 OD2 ASP A 14 6.284 -4.262 3.215 1.00 0.00 O ATOM 0 H ASP A 14 3.260 -1.969 5.068 1.00 0.00 H new ATOM 0 HA ASP A 14 5.655 -3.063 6.218 1.00 0.00 H new ATOM 0 HB2 ASP A 14 4.872 -1.585 3.670 1.00 0.00 H new ATOM 0 HB3 ASP A 14 6.560 -1.940 3.981 1.00 0.00 H new ATOM 225 N CYS A 15 5.260 0.064 6.606 1.00 0.00 N ATOM 226 CA CYS A 15 5.850 1.294 7.195 1.00 0.00 C ATOM 227 C CYS A 15 6.241 1.095 8.653 1.00 0.00 C ATOM 228 O CYS A 15 5.762 0.210 9.335 1.00 0.00 O ATOM 229 CB CYS A 15 4.835 2.436 7.089 1.00 0.00 C ATOM 230 SG CYS A 15 3.900 2.552 5.548 1.00 0.00 S ATOM 0 H CYS A 15 4.252 0.099 6.455 1.00 0.00 H new ATOM 0 HA CYS A 15 6.757 1.534 6.640 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.125 2.338 7.911 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.365 3.377 7.237 1.00 0.00 H new ATOM 235 N CYS A 16 7.126 1.966 9.052 1.00 0.00 N ATOM 236 CA CYS A 16 7.674 1.994 10.435 1.00 0.00 C ATOM 237 C CYS A 16 6.527 2.101 11.432 1.00 0.00 C ATOM 238 O CYS A 16 6.343 1.274 12.303 1.00 0.00 O ATOM 239 CB CYS A 16 8.583 3.171 10.505 1.00 0.00 C ATOM 240 SG CYS A 16 10.157 3.035 9.620 1.00 0.00 S ATOM 0 H CYS A 16 7.507 2.692 8.445 1.00 0.00 H new ATOM 0 HA CYS A 16 8.225 1.086 10.681 1.00 0.00 H new ATOM 0 HB2 CYS A 16 8.048 4.038 10.117 1.00 0.00 H new ATOM 0 HB3 CYS A 16 8.799 3.373 11.554 1.00 0.00 H new ATOM 245 N SER A 17 5.799 3.161 11.226 1.00 0.00 N ATOM 246 CA SER A 17 4.608 3.474 12.076 1.00 0.00 C ATOM 247 C SER A 17 3.477 2.460 11.803 1.00 0.00 C ATOM 248 O SER A 17 2.480 2.449 12.500 1.00 0.00 O ATOM 249 CB SER A 17 4.127 4.895 11.750 1.00 0.00 C ATOM 250 OG SER A 17 5.257 5.713 12.013 1.00 0.00 O ATOM 0 H SER A 17 5.980 3.842 10.488 1.00 0.00 H new ATOM 0 HA SER A 17 4.883 3.409 13.129 1.00 0.00 H new ATOM 0 HB2 SER A 17 3.807 4.979 10.711 1.00 0.00 H new ATOM 0 HB3 SER A 17 3.276 5.180 12.369 1.00 0.00 H new ATOM 0 HG SER A 17 5.034 6.649 11.826 1.00 0.00 H new ATOM 256 N GLY A 18 3.670 1.643 10.794 1.00 0.00 N ATOM 257 CA GLY A 18 2.659 0.608 10.417 1.00 0.00 C ATOM 258 C GLY A 18 1.354 1.248 9.945 1.00 0.00 C ATOM 259 O GLY A 18 0.281 0.843 10.348 1.00 0.00 O ATOM 0 H GLY A 18 4.503 1.652 10.206 1.00 0.00 H new ATOM 0 HA2 GLY A 18 3.062 -0.025 9.627 1.00 0.00 H new ATOM 0 HA3 GLY A 18 2.461 -0.037 11.273 1.00 0.00 H new ATOM 263 N SER A 19 1.501 2.236 9.100 1.00 0.00 N ATOM 264 CA SER A 19 0.315 2.962 8.550 1.00 0.00 C ATOM 265 C SER A 19 0.604 3.412 7.120 1.00 0.00 C ATOM 266 O SER A 19 1.630 4.003 6.840 1.00 0.00 O ATOM 267 CB SER A 19 -0.021 4.217 9.405 1.00 0.00 C ATOM 268 OG SER A 19 0.930 4.280 10.462 1.00 0.00 O ATOM 0 H SER A 19 2.402 2.575 8.764 1.00 0.00 H new ATOM 0 HA SER A 19 -0.534 2.279 8.571 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.023 5.119 8.795 1.00 0.00 H new ATOM 0 HB3 SER A 19 -1.033 4.150 9.803 1.00 0.00 H new ATOM 0 HG SER A 19 0.746 5.064 11.021 1.00 0.00 H new ATOM 274 N CYS A 20 -0.339 3.104 6.270 1.00 0.00 N ATOM 275 CA CYS A 20 -0.243 3.457 4.821 1.00 0.00 C ATOM 276 C CYS A 20 -1.632 3.545 4.186 1.00 0.00 C ATOM 277 O CYS A 20 -2.599 3.038 4.723 1.00 0.00 O ATOM 278 CB CYS A 20 0.573 2.388 4.083 1.00 0.00 C ATOM 279 SG CYS A 20 0.988 2.766 2.364 1.00 0.00 S ATOM 0 H CYS A 20 -1.194 2.610 6.525 1.00 0.00 H new ATOM 0 HA CYS A 20 0.245 4.428 4.740 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.499 2.221 4.633 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.015 1.452 4.105 1.00 0.00 H new ATOM 284 N GLY A 21 -1.671 4.196 3.050 1.00 0.00 N ATOM 285 CA GLY A 21 -2.944 4.382 2.288 1.00 0.00 C ATOM 286 C GLY A 21 -3.198 5.871 2.046 1.00 0.00 C ATOM 287 O GLY A 21 -4.328 6.296 1.905 1.00 0.00 O ATOM 0 H GLY A 21 -0.853 4.616 2.609 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -2.887 3.855 1.335 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -3.776 3.949 2.843 1.00 0.00 H new ATOM 291 N ARG A 22 -2.121 6.616 2.007 1.00 0.00 N ATOM 292 CA ARG A 22 -2.190 8.094 1.780 1.00 0.00 C ATOM 293 C ARG A 22 -1.980 8.352 0.275 1.00 0.00 C ATOM 294 O ARG A 22 -1.412 9.354 -0.113 1.00 0.00 O ATOM 295 CB ARG A 22 -1.079 8.806 2.613 1.00 0.00 C ATOM 296 CG ARG A 22 -0.785 8.103 3.965 1.00 0.00 C ATOM 297 CD ARG A 22 -1.886 8.382 4.995 1.00 0.00 C ATOM 298 NE ARG A 22 -1.759 7.342 6.065 1.00 0.00 N ATOM 299 CZ ARG A 22 -2.399 6.200 6.003 1.00 0.00 C ATOM 300 NH1 ARG A 22 -3.188 5.931 4.997 1.00 0.00 N ATOM 301 NH2 ARG A 22 -2.226 5.342 6.970 1.00 0.00 N ATOM 0 H ARG A 22 -1.175 6.253 2.126 1.00 0.00 H new ATOM 0 HA ARG A 22 -3.157 8.487 2.095 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.162 8.846 2.025 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -1.381 9.836 2.804 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -0.698 7.028 3.806 1.00 0.00 H new ATOM 0 HG3 ARG A 22 0.174 8.446 4.354 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -1.777 9.382 5.415 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -2.870 8.337 4.529 1.00 0.00 H new ATOM 0 HE ARG A 22 -1.156 7.528 6.866 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -3.311 6.613 4.249 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -3.681 5.039 4.960 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -1.606 5.568 7.748 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -2.711 4.445 6.949 1.00 0.00 H new ATOM 315 N SER A 23 -2.461 7.403 -0.495 1.00 0.00 N ATOM 316 CA SER A 23 -2.408 7.372 -1.998 1.00 0.00 C ATOM 317 C SER A 23 -1.047 6.829 -2.478 1.00 0.00 C ATOM 318 O SER A 23 -0.493 7.260 -3.472 1.00 0.00 O ATOM 319 CB SER A 23 -2.689 8.830 -2.569 1.00 0.00 C ATOM 320 OG SER A 23 -1.453 9.526 -2.661 1.00 0.00 O ATOM 0 H SER A 23 -2.926 6.582 -0.107 1.00 0.00 H new ATOM 0 HA SER A 23 -3.179 6.700 -2.376 1.00 0.00 H new ATOM 0 HB2 SER A 23 -3.162 8.768 -3.549 1.00 0.00 H new ATOM 0 HB3 SER A 23 -3.378 9.366 -1.916 1.00 0.00 H new ATOM 0 HG SER A 23 -0.988 9.482 -1.799 1.00 0.00 H new ATOM 326 N GLY A 24 -0.563 5.869 -1.728 1.00 0.00 N ATOM 327 CA GLY A 24 0.749 5.213 -2.030 1.00 0.00 C ATOM 328 C GLY A 24 1.800 5.586 -0.979 1.00 0.00 C ATOM 329 O GLY A 24 2.855 4.985 -0.930 1.00 0.00 O ATOM 0 H GLY A 24 -1.033 5.504 -0.900 1.00 0.00 H new ATOM 0 HA2 GLY A 24 0.622 4.131 -2.055 1.00 0.00 H new ATOM 0 HA3 GLY A 24 1.093 5.517 -3.019 1.00 0.00 H new ATOM 333 N LYS A 25 1.479 6.566 -0.172 1.00 0.00 N ATOM 334 CA LYS A 25 2.412 7.031 0.901 1.00 0.00 C ATOM 335 C LYS A 25 2.066 6.409 2.262 1.00 0.00 C ATOM 336 O LYS A 25 0.958 5.961 2.489 1.00 0.00 O ATOM 337 CB LYS A 25 2.335 8.598 0.939 1.00 0.00 C ATOM 338 CG LYS A 25 2.578 9.159 2.345 1.00 0.00 C ATOM 339 CD LYS A 25 2.614 10.704 2.303 1.00 0.00 C ATOM 340 CE LYS A 25 2.467 11.264 3.739 1.00 0.00 C ATOM 341 NZ LYS A 25 3.529 12.273 4.007 1.00 0.00 N ATOM 0 H LYS A 25 0.594 7.072 -0.212 1.00 0.00 H new ATOM 0 HA LYS A 25 3.430 6.710 0.682 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.073 9.012 0.252 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.355 8.920 0.586 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.790 8.824 3.019 1.00 0.00 H new ATOM 0 HG3 LYS A 25 3.519 8.776 2.740 1.00 0.00 H new ATOM 0 HD2 LYS A 25 3.551 11.045 1.863 1.00 0.00 H new ATOM 0 HD3 LYS A 25 1.810 11.080 1.671 1.00 0.00 H new ATOM 0 HE2 LYS A 25 1.484 11.718 3.861 1.00 0.00 H new ATOM 0 HE3 LYS A 25 2.535 10.452 4.463 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 3.148 13.024 4.617 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 4.332 11.814 4.483 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 3.850 12.686 3.108 1.00 0.00 H new ATOM 355 N CYS A 26 3.060 6.410 3.119 1.00 0.00 N ATOM 356 CA CYS A 26 2.909 5.852 4.495 1.00 0.00 C ATOM 357 C CYS A 26 2.270 6.898 5.417 1.00 0.00 C ATOM 358 O CYS A 26 2.756 8.003 5.563 1.00 0.00 O ATOM 359 CB CYS A 26 4.289 5.463 5.029 1.00 0.00 C ATOM 360 SG CYS A 26 4.968 3.885 4.474 1.00 0.00 S ATOM 0 H CYS A 26 3.987 6.783 2.915 1.00 0.00 H new ATOM 0 HA CYS A 26 2.266 4.973 4.464 1.00 0.00 H new ATOM 0 HB2 CYS A 26 4.992 6.249 4.755 1.00 0.00 H new ATOM 0 HB3 CYS A 26 4.238 5.446 6.118 1.00 0.00 H new