USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 203 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 NoAdj-H: A 1 SER H1 : A 1 SER N : A 30 GLU C :(NH2R) USER MOD NoAdj-H: A 1 SER H2 : A 1 SER N : A 30 GLU C :(NH2R) USER MOD Single : A 1 SER N :NH3+ 180:sc= -0.057 (180deg=-0.057) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.465 USER MOD Single : A 10 THR OG1 : rot -105:sc= -0.867 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -2.56 X(o=-2.6,f=-2.2) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -3.7! K(o=-3.7!,f=-1.5) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -2.651 -1.010 -6.339 1.00 0.00 N ATOM 2 CA SER A 1 -3.726 -0.463 -5.454 1.00 0.00 C ATOM 3 C SER A 1 -4.258 -1.513 -4.477 1.00 0.00 C ATOM 4 O SER A 1 -4.288 -2.695 -4.759 1.00 0.00 O ATOM 5 CB SER A 1 -4.874 0.055 -6.334 1.00 0.00 C ATOM 6 OG SER A 1 -4.428 1.339 -6.747 1.00 0.00 O ATOM 0 H3 SER A 1 -2.320 -0.265 -6.984 1.00 0.00 H new ATOM 0 HA SER A 1 -3.300 0.345 -4.860 1.00 0.00 H new ATOM 0 HB2 SER A 1 -5.052 -0.600 -7.186 1.00 0.00 H new ATOM 0 HB3 SER A 1 -5.809 0.116 -5.778 1.00 0.00 H new ATOM 0 HG SER A 1 -5.106 1.751 -7.323 1.00 0.00 H new ATOM 12 N CYS A 2 -4.665 -1.001 -3.346 1.00 0.00 N ATOM 13 CA CYS A 2 -5.222 -1.818 -2.236 1.00 0.00 C ATOM 14 C CYS A 2 -6.755 -1.658 -2.163 1.00 0.00 C ATOM 15 O CYS A 2 -7.320 -1.591 -1.089 1.00 0.00 O ATOM 16 CB CYS A 2 -4.551 -1.332 -0.942 1.00 0.00 C ATOM 17 SG CYS A 2 -2.911 -0.578 -1.032 1.00 0.00 S ATOM 0 H CYS A 2 -4.630 -0.002 -3.142 1.00 0.00 H new ATOM 0 HA CYS A 2 -5.023 -2.878 -2.392 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -5.220 -0.608 -0.477 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -4.484 -2.185 -0.266 1.00 0.00 H new ATOM 22 N VAL A 3 -7.356 -1.613 -3.327 1.00 0.00 N ATOM 23 CA VAL A 3 -8.849 -1.457 -3.514 1.00 0.00 C ATOM 24 C VAL A 3 -9.704 -1.970 -2.356 1.00 0.00 C ATOM 25 O VAL A 3 -10.520 -1.254 -1.808 1.00 0.00 O ATOM 26 CB VAL A 3 -9.271 -2.197 -4.799 1.00 0.00 C ATOM 27 CG1 VAL A 3 -10.748 -1.870 -5.137 1.00 0.00 C ATOM 28 CG2 VAL A 3 -8.374 -1.720 -5.936 1.00 0.00 C ATOM 0 H VAL A 3 -6.848 -1.682 -4.209 1.00 0.00 H new ATOM 0 HA VAL A 3 -9.029 -0.383 -3.570 1.00 0.00 H new ATOM 0 HB VAL A 3 -9.174 -3.274 -4.659 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -11.038 -2.397 -6.046 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -11.388 -2.187 -4.314 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -10.857 -0.796 -5.289 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -8.653 -2.230 -6.858 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -8.492 -0.644 -6.066 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -7.334 -1.944 -5.698 1.00 0.00 H new ATOM 38 N TYR A 4 -9.474 -3.212 -2.038 1.00 0.00 N ATOM 39 CA TYR A 4 -10.212 -3.875 -0.932 1.00 0.00 C ATOM 40 C TYR A 4 -9.101 -4.401 -0.036 1.00 0.00 C ATOM 41 O TYR A 4 -9.004 -4.079 1.132 1.00 0.00 O ATOM 42 CB TYR A 4 -11.048 -5.009 -1.515 1.00 0.00 C ATOM 43 CG TYR A 4 -12.458 -4.493 -1.837 1.00 0.00 C ATOM 44 CD1 TYR A 4 -13.373 -4.273 -0.825 1.00 0.00 C ATOM 45 CD2 TYR A 4 -12.832 -4.240 -3.143 1.00 0.00 C ATOM 46 CE1 TYR A 4 -14.638 -3.808 -1.114 1.00 0.00 C ATOM 47 CE2 TYR A 4 -14.098 -3.774 -3.431 1.00 0.00 C ATOM 48 CZ TYR A 4 -15.009 -3.555 -2.418 1.00 0.00 C ATOM 49 OH TYR A 4 -16.275 -3.089 -2.706 1.00 0.00 O ATOM 0 H TYR A 4 -8.791 -3.806 -2.509 1.00 0.00 H new ATOM 0 HA TYR A 4 -10.898 -3.225 -0.389 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -10.576 -5.396 -2.418 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -11.105 -5.835 -0.806 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -13.095 -4.467 0.200 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -12.128 -4.408 -3.944 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -15.344 -3.641 -0.314 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -14.378 -3.579 -4.456 1.00 0.00 H new ATOM 0 HH TYR A 4 -16.365 -2.964 -3.674 1.00 0.00 H new ATOM 59 N ILE A 5 -8.296 -5.212 -0.666 1.00 0.00 N ATOM 60 CA ILE A 5 -7.132 -5.849 -0.018 1.00 0.00 C ATOM 61 C ILE A 5 -6.088 -4.761 0.280 1.00 0.00 C ATOM 62 O ILE A 5 -6.109 -3.744 -0.373 1.00 0.00 O ATOM 63 CB ILE A 5 -6.538 -6.895 -0.975 1.00 0.00 C ATOM 64 CG1 ILE A 5 -6.427 -6.325 -2.426 1.00 0.00 C ATOM 65 CG2 ILE A 5 -7.427 -8.151 -0.962 1.00 0.00 C ATOM 66 CD1 ILE A 5 -5.272 -7.015 -3.173 1.00 0.00 C ATOM 0 H ILE A 5 -8.411 -5.465 -1.648 1.00 0.00 H new ATOM 0 HA ILE A 5 -7.428 -6.339 0.909 1.00 0.00 H new ATOM 0 HB ILE A 5 -5.533 -7.153 -0.640 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -7.363 -6.483 -2.961 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -6.258 -5.249 -2.391 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -7.012 -8.898 -1.639 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -7.466 -8.559 0.048 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -8.434 -7.888 -1.286 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -5.201 -6.613 -4.184 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -4.337 -6.834 -2.643 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -5.460 -8.088 -3.222 1.00 0.00 H new ATOM 78 N PRO A 6 -5.212 -4.969 1.231 1.00 0.00 N ATOM 79 CA PRO A 6 -3.940 -4.197 1.348 1.00 0.00 C ATOM 80 C PRO A 6 -3.077 -4.347 0.081 1.00 0.00 C ATOM 81 O PRO A 6 -3.471 -4.985 -0.878 1.00 0.00 O ATOM 82 CB PRO A 6 -3.242 -4.740 2.591 1.00 0.00 C ATOM 83 CG PRO A 6 -4.019 -5.984 3.029 1.00 0.00 C ATOM 84 CD PRO A 6 -5.378 -5.975 2.303 1.00 0.00 C ATOM 0 HA PRO A 6 -4.123 -3.127 1.443 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -2.204 -4.990 2.373 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -3.230 -3.993 3.385 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -3.461 -6.888 2.783 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -4.164 -5.982 4.109 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -5.617 -6.957 1.894 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -6.189 -5.705 2.980 1.00 0.00 H new ATOM 92 N CYS A 7 -1.915 -3.748 0.126 1.00 0.00 N ATOM 93 CA CYS A 7 -0.982 -3.814 -1.042 1.00 0.00 C ATOM 94 C CYS A 7 -0.265 -5.168 -1.036 1.00 0.00 C ATOM 95 O CYS A 7 -0.127 -5.797 -2.065 1.00 0.00 O ATOM 96 CB CYS A 7 0.055 -2.680 -0.945 1.00 0.00 C ATOM 97 SG CYS A 7 1.021 -2.325 -2.433 1.00 0.00 S ATOM 0 H CYS A 7 -1.570 -3.214 0.923 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.547 -3.701 -1.967 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.466 -1.768 -0.653 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.749 -2.923 -0.140 1.00 0.00 H new ATOM 102 N THR A 8 0.160 -5.562 0.142 1.00 0.00 N ATOM 103 CA THR A 8 0.887 -6.858 0.374 1.00 0.00 C ATOM 104 C THR A 8 1.889 -7.238 -0.715 1.00 0.00 C ATOM 105 O THR A 8 1.999 -8.374 -1.138 1.00 0.00 O ATOM 106 CB THR A 8 -0.159 -7.994 0.544 1.00 0.00 C ATOM 107 OG1 THR A 8 -1.243 -7.723 -0.334 1.00 0.00 O ATOM 108 CG2 THR A 8 -0.735 -7.876 1.934 1.00 0.00 C ATOM 0 H THR A 8 0.027 -5.013 0.991 1.00 0.00 H new ATOM 0 HA THR A 8 1.483 -6.717 1.276 1.00 0.00 H new ATOM 0 HB THR A 8 0.299 -8.965 0.356 1.00 0.00 H new ATOM 0 HG1 THR A 8 -1.918 -8.428 -0.247 1.00 0.00 H new ATOM 0 HG21 THR A 8 -1.476 -8.661 2.089 1.00 0.00 H new ATOM 0 HG22 THR A 8 0.063 -7.981 2.669 1.00 0.00 H new ATOM 0 HG23 THR A 8 -1.209 -6.901 2.050 1.00 0.00 H new ATOM 116 N VAL A 9 2.594 -6.224 -1.123 1.00 0.00 N ATOM 117 CA VAL A 9 3.632 -6.383 -2.181 1.00 0.00 C ATOM 118 C VAL A 9 4.725 -5.344 -1.897 1.00 0.00 C ATOM 119 O VAL A 9 5.845 -5.682 -1.568 1.00 0.00 O ATOM 120 CB VAL A 9 2.993 -6.144 -3.592 1.00 0.00 C ATOM 121 CG1 VAL A 9 4.106 -6.007 -4.665 1.00 0.00 C ATOM 122 CG2 VAL A 9 2.099 -7.345 -3.981 1.00 0.00 C ATOM 0 H VAL A 9 2.495 -5.275 -0.763 1.00 0.00 H new ATOM 0 HA VAL A 9 4.053 -7.388 -2.175 1.00 0.00 H new ATOM 0 HB VAL A 9 2.399 -5.231 -3.546 1.00 0.00 H new ATOM 0 HG11 VAL A 9 3.651 -5.841 -5.642 1.00 0.00 H new ATOM 0 HG12 VAL A 9 4.749 -5.163 -4.416 1.00 0.00 H new ATOM 0 HG13 VAL A 9 4.700 -6.920 -4.692 1.00 0.00 H new ATOM 0 HG21 VAL A 9 1.660 -7.169 -4.963 1.00 0.00 H new ATOM 0 HG22 VAL A 9 2.702 -8.253 -4.011 1.00 0.00 H new ATOM 0 HG23 VAL A 9 1.305 -7.461 -3.244 1.00 0.00 H new ATOM 132 N THR A 10 4.337 -4.102 -2.039 1.00 0.00 N ATOM 133 CA THR A 10 5.269 -2.956 -1.803 1.00 0.00 C ATOM 134 C THR A 10 5.443 -2.709 -0.295 1.00 0.00 C ATOM 135 O THR A 10 6.232 -1.878 0.108 1.00 0.00 O ATOM 136 CB THR A 10 4.697 -1.695 -2.481 1.00 0.00 C ATOM 137 OG1 THR A 10 3.480 -1.437 -1.802 1.00 0.00 O ATOM 138 CG2 THR A 10 4.266 -1.950 -3.943 1.00 0.00 C ATOM 0 H THR A 10 3.394 -3.828 -2.314 1.00 0.00 H new ATOM 0 HA THR A 10 6.245 -3.191 -2.227 1.00 0.00 H new ATOM 0 HB THR A 10 5.450 -0.908 -2.454 1.00 0.00 H new ATOM 0 HG1 THR A 10 2.726 -1.697 -2.372 1.00 0.00 H new ATOM 0 HG21 THR A 10 3.871 -1.029 -4.372 1.00 0.00 H new ATOM 0 HG22 THR A 10 5.127 -2.280 -4.524 1.00 0.00 H new ATOM 0 HG23 THR A 10 3.495 -2.721 -3.966 1.00 0.00 H new ATOM 146 N ALA A 11 4.692 -3.441 0.494 1.00 0.00 N ATOM 147 CA ALA A 11 4.751 -3.318 1.979 1.00 0.00 C ATOM 148 C ALA A 11 6.188 -3.493 2.506 1.00 0.00 C ATOM 149 O ALA A 11 6.498 -3.085 3.608 1.00 0.00 O ATOM 150 CB ALA A 11 3.832 -4.384 2.590 1.00 0.00 C ATOM 0 H ALA A 11 4.025 -4.135 0.158 1.00 0.00 H new ATOM 0 HA ALA A 11 4.421 -2.319 2.265 1.00 0.00 H new ATOM 0 HB1 ALA A 11 3.862 -4.310 3.677 1.00 0.00 H new ATOM 0 HB2 ALA A 11 2.811 -4.226 2.243 1.00 0.00 H new ATOM 0 HB3 ALA A 11 4.170 -5.374 2.284 1.00 0.00 H new ATOM 156 N LEU A 12 7.011 -4.103 1.685 1.00 0.00 N ATOM 157 CA LEU A 12 8.440 -4.357 2.023 1.00 0.00 C ATOM 158 C LEU A 12 9.154 -3.067 2.446 1.00 0.00 C ATOM 159 O LEU A 12 9.911 -3.061 3.397 1.00 0.00 O ATOM 160 CB LEU A 12 9.143 -4.960 0.792 1.00 0.00 C ATOM 161 CG LEU A 12 8.545 -6.355 0.454 1.00 0.00 C ATOM 162 CD1 LEU A 12 8.906 -6.722 -1.000 1.00 0.00 C ATOM 163 CD2 LEU A 12 9.131 -7.423 1.406 1.00 0.00 C ATOM 0 H LEU A 12 6.736 -4.445 0.764 1.00 0.00 H new ATOM 0 HA LEU A 12 8.482 -5.051 2.863 1.00 0.00 H new ATOM 0 HB2 LEU A 12 9.030 -4.292 -0.062 1.00 0.00 H new ATOM 0 HB3 LEU A 12 10.212 -5.053 0.985 1.00 0.00 H new ATOM 0 HG LEU A 12 7.462 -6.321 0.573 1.00 0.00 H new ATOM 0 HD11 LEU A 12 8.489 -7.699 -1.243 1.00 0.00 H new ATOM 0 HD12 LEU A 12 8.494 -5.974 -1.677 1.00 0.00 H new ATOM 0 HD13 LEU A 12 9.990 -6.753 -1.109 1.00 0.00 H new ATOM 0 HD21 LEU A 12 8.708 -8.398 1.164 1.00 0.00 H new ATOM 0 HD22 LEU A 12 10.214 -7.459 1.290 1.00 0.00 H new ATOM 0 HD23 LEU A 12 8.885 -7.166 2.436 1.00 0.00 H new ATOM 175 N LEU A 13 8.877 -2.014 1.716 1.00 0.00 N ATOM 176 CA LEU A 13 9.485 -0.692 1.997 1.00 0.00 C ATOM 177 C LEU A 13 8.632 0.120 2.983 1.00 0.00 C ATOM 178 O LEU A 13 9.058 1.153 3.463 1.00 0.00 O ATOM 179 CB LEU A 13 9.653 0.070 0.655 1.00 0.00 C ATOM 180 CG LEU A 13 8.269 0.481 0.071 1.00 0.00 C ATOM 181 CD1 LEU A 13 8.115 2.021 0.079 1.00 0.00 C ATOM 182 CD2 LEU A 13 8.134 -0.041 -1.375 1.00 0.00 C ATOM 0 H LEU A 13 8.239 -2.024 0.920 1.00 0.00 H new ATOM 0 HA LEU A 13 10.459 -0.837 2.465 1.00 0.00 H new ATOM 0 HB2 LEU A 13 10.265 0.959 0.811 1.00 0.00 H new ATOM 0 HB3 LEU A 13 10.182 -0.559 -0.061 1.00 0.00 H new ATOM 0 HG LEU A 13 7.487 0.043 0.691 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.143 2.292 -0.332 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.191 2.389 1.102 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.903 2.469 -0.527 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.164 0.250 -1.778 1.00 0.00 H new ATOM 0 HD22 LEU A 13 8.925 0.386 -1.991 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.217 -1.128 -1.379 1.00 0.00 H new ATOM 194 N GLY A 14 7.453 -0.385 3.246 1.00 0.00 N ATOM 195 CA GLY A 14 6.505 0.283 4.184 1.00 0.00 C ATOM 196 C GLY A 14 5.506 1.150 3.419 1.00 0.00 C ATOM 197 O GLY A 14 5.117 2.200 3.895 1.00 0.00 O ATOM 0 H GLY A 14 7.102 -1.252 2.839 1.00 0.00 H new ATOM 0 HA2 GLY A 14 5.971 -0.469 4.765 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.060 0.898 4.892 1.00 0.00 H new ATOM 201 N CYS A 15 5.123 0.687 2.254 1.00 0.00 N ATOM 202 CA CYS A 15 4.146 1.468 1.436 1.00 0.00 C ATOM 203 C CYS A 15 2.709 1.346 1.980 1.00 0.00 C ATOM 204 O CYS A 15 1.938 0.476 1.624 1.00 0.00 O ATOM 205 CB CYS A 15 4.220 0.981 -0.025 1.00 0.00 C ATOM 206 SG CYS A 15 3.933 2.296 -1.236 1.00 0.00 S ATOM 0 H CYS A 15 5.441 -0.188 1.838 1.00 0.00 H new ATOM 0 HA CYS A 15 4.411 2.524 1.490 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.201 0.540 -0.204 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.483 0.192 -0.175 1.00 0.00 H new ATOM 211 N SER A 16 2.429 2.276 2.858 1.00 0.00 N ATOM 212 CA SER A 16 1.107 2.401 3.545 1.00 0.00 C ATOM 213 C SER A 16 -0.015 2.673 2.544 1.00 0.00 C ATOM 214 O SER A 16 -0.004 3.671 1.851 1.00 0.00 O ATOM 215 CB SER A 16 1.154 3.555 4.537 1.00 0.00 C ATOM 216 OG SER A 16 2.251 3.258 5.389 1.00 0.00 O ATOM 0 H SER A 16 3.100 2.990 3.140 1.00 0.00 H new ATOM 0 HA SER A 16 0.907 1.459 4.056 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.296 4.508 4.028 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.224 3.630 5.101 1.00 0.00 H new ATOM 0 HG SER A 16 2.345 3.966 6.060 1.00 0.00 H new ATOM 222 N CYS A 17 -0.953 1.768 2.520 1.00 0.00 N ATOM 223 CA CYS A 17 -2.122 1.875 1.596 1.00 0.00 C ATOM 224 C CYS A 17 -3.023 3.093 1.866 1.00 0.00 C ATOM 225 O CYS A 17 -4.014 3.011 2.566 1.00 0.00 O ATOM 226 CB CYS A 17 -2.922 0.576 1.718 1.00 0.00 C ATOM 227 SG CYS A 17 -2.242 -0.859 0.852 1.00 0.00 S ATOM 0 H CYS A 17 -0.960 0.939 3.115 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.745 2.024 0.584 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.014 0.327 2.775 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.930 0.757 1.344 1.00 0.00 H new ATOM 232 N SER A 18 -2.626 4.195 1.285 1.00 0.00 N ATOM 233 CA SER A 18 -3.384 5.475 1.430 1.00 0.00 C ATOM 234 C SER A 18 -4.378 5.504 0.267 1.00 0.00 C ATOM 235 O SER A 18 -3.962 5.351 -0.864 1.00 0.00 O ATOM 236 CB SER A 18 -2.413 6.666 1.331 1.00 0.00 C ATOM 237 OG SER A 18 -1.392 6.369 2.273 1.00 0.00 O ATOM 0 H SER A 18 -1.791 4.263 0.704 1.00 0.00 H new ATOM 0 HA SER A 18 -3.893 5.542 2.391 1.00 0.00 H new ATOM 0 HB2 SER A 18 -2.008 6.766 0.324 1.00 0.00 H new ATOM 0 HB3 SER A 18 -2.911 7.606 1.568 1.00 0.00 H new ATOM 0 HG SER A 18 -0.725 7.087 2.270 1.00 0.00 H new ATOM 243 N ASN A 19 -5.642 5.690 0.574 1.00 0.00 N ATOM 244 CA ASN A 19 -6.741 5.743 -0.453 1.00 0.00 C ATOM 245 C ASN A 19 -6.603 4.588 -1.457 1.00 0.00 C ATOM 246 O ASN A 19 -6.725 4.742 -2.658 1.00 0.00 O ATOM 247 CB ASN A 19 -6.708 7.126 -1.199 1.00 0.00 C ATOM 248 CG ASN A 19 -5.358 7.444 -1.856 1.00 0.00 C ATOM 249 OD1 ASN A 19 -5.081 7.042 -2.968 1.00 0.00 O ATOM 250 ND2 ASN A 19 -4.491 8.165 -1.201 1.00 0.00 N ATOM 0 H ASN A 19 -5.971 5.812 1.532 1.00 0.00 H new ATOM 0 HA ASN A 19 -7.700 5.637 0.055 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -7.484 7.134 -1.964 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -6.951 7.917 -0.489 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -3.589 8.387 -1.623 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -4.715 8.507 -0.266 1.00 0.00 H new ATOM 257 N ARG A 20 -6.344 3.449 -0.871 1.00 0.00 N ATOM 258 CA ARG A 20 -6.160 2.164 -1.618 1.00 0.00 C ATOM 259 C ARG A 20 -5.046 2.257 -2.672 1.00 0.00 C ATOM 260 O ARG A 20 -5.128 1.710 -3.755 1.00 0.00 O ATOM 261 CB ARG A 20 -7.499 1.769 -2.292 1.00 0.00 C ATOM 262 CG ARG A 20 -8.464 1.172 -1.233 1.00 0.00 C ATOM 263 CD ARG A 20 -9.815 1.862 -1.370 1.00 0.00 C ATOM 264 NE ARG A 20 -9.662 3.288 -0.939 1.00 0.00 N ATOM 265 CZ ARG A 20 -10.636 4.152 -1.079 1.00 0.00 C ATOM 266 NH1 ARG A 20 -11.778 3.788 -1.600 1.00 0.00 N ATOM 267 NH2 ARG A 20 -10.430 5.378 -0.684 1.00 0.00 N ATOM 0 H ARG A 20 -6.248 3.352 0.140 1.00 0.00 H new ATOM 0 HA ARG A 20 -5.859 1.400 -0.902 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -7.953 2.643 -2.760 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -7.318 1.042 -3.083 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -8.570 0.097 -1.380 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -8.064 1.318 -0.230 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -10.163 1.813 -2.402 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -10.562 1.358 -0.757 1.00 0.00 H new ATOM 0 HE ARG A 20 -8.780 3.593 -0.527 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -11.917 2.824 -1.902 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -12.531 4.468 -1.705 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -9.531 5.639 -0.280 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -11.168 6.075 -0.779 1.00 0.00 H new ATOM 281 N VAL A 21 -4.031 2.986 -2.300 1.00 0.00 N ATOM 282 CA VAL A 21 -2.834 3.193 -3.170 1.00 0.00 C ATOM 283 C VAL A 21 -1.619 3.033 -2.248 1.00 0.00 C ATOM 284 O VAL A 21 -1.507 3.755 -1.275 1.00 0.00 O ATOM 285 CB VAL A 21 -2.862 4.617 -3.794 1.00 0.00 C ATOM 286 CG1 VAL A 21 -1.510 4.927 -4.489 1.00 0.00 C ATOM 287 CG2 VAL A 21 -3.967 4.671 -4.869 1.00 0.00 C ATOM 0 H VAL A 21 -3.979 3.463 -1.400 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.806 2.482 -3.996 1.00 0.00 H new ATOM 0 HB VAL A 21 -3.046 5.343 -3.002 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.544 5.927 -4.921 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.704 4.875 -3.757 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.331 4.197 -5.278 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.995 5.666 -5.313 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.757 3.934 -5.644 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -4.931 4.451 -4.411 1.00 0.00 H new ATOM 297 N CYS A 22 -0.752 2.105 -2.569 1.00 0.00 N ATOM 298 CA CYS A 22 0.470 1.873 -1.732 1.00 0.00 C ATOM 299 C CYS A 22 1.237 3.216 -1.673 1.00 0.00 C ATOM 300 O CYS A 22 1.653 3.731 -2.693 1.00 0.00 O ATOM 301 CB CYS A 22 1.276 0.753 -2.411 1.00 0.00 C ATOM 302 SG CYS A 22 0.319 -0.583 -3.181 1.00 0.00 S ATOM 0 H CYS A 22 -0.837 1.493 -3.380 1.00 0.00 H new ATOM 0 HA CYS A 22 0.253 1.561 -0.711 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.908 1.204 -3.176 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.940 0.312 -1.668 1.00 0.00 H new ATOM 307 N TYR A 23 1.388 3.730 -0.474 1.00 0.00 N ATOM 308 CA TYR A 23 2.098 5.039 -0.248 1.00 0.00 C ATOM 309 C TYR A 23 3.110 5.124 0.915 1.00 0.00 C ATOM 310 O TYR A 23 2.850 4.640 1.996 1.00 0.00 O ATOM 311 CB TYR A 23 1.019 6.116 -0.034 1.00 0.00 C ATOM 312 CG TYR A 23 1.072 7.147 -1.156 1.00 0.00 C ATOM 313 CD1 TYR A 23 2.095 8.072 -1.205 1.00 0.00 C ATOM 314 CD2 TYR A 23 0.096 7.164 -2.129 1.00 0.00 C ATOM 315 CE1 TYR A 23 2.139 9.001 -2.216 1.00 0.00 C ATOM 316 CE2 TYR A 23 0.141 8.094 -3.140 1.00 0.00 C ATOM 317 CZ TYR A 23 1.163 9.020 -3.192 1.00 0.00 C ATOM 318 OH TYR A 23 1.208 9.953 -4.208 1.00 0.00 O ATOM 0 H TYR A 23 1.042 3.289 0.378 1.00 0.00 H new ATOM 0 HA TYR A 23 2.716 5.176 -1.135 1.00 0.00 H new ATOM 0 HB2 TYR A 23 0.033 5.652 -0.003 1.00 0.00 H new ATOM 0 HB3 TYR A 23 1.170 6.607 0.928 1.00 0.00 H new ATOM 0 HD1 TYR A 23 2.863 8.065 -0.446 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -0.708 6.443 -2.097 1.00 0.00 H new ATOM 0 HE1 TYR A 23 2.943 9.722 -2.247 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -0.628 8.100 -3.898 1.00 0.00 H new ATOM 0 HH TYR A 23 0.444 9.821 -4.807 1.00 0.00 H new ATOM 328 N ASN A 24 4.230 5.751 0.655 1.00 0.00 N ATOM 329 CA ASN A 24 5.312 5.929 1.684 1.00 0.00 C ATOM 330 C ASN A 24 6.012 7.244 1.312 1.00 0.00 C ATOM 331 O ASN A 24 7.188 7.277 1.005 1.00 0.00 O ATOM 332 CB ASN A 24 6.307 4.740 1.620 1.00 0.00 C ATOM 333 CG ASN A 24 7.179 4.692 2.863 1.00 0.00 C ATOM 334 OD1 ASN A 24 7.302 5.628 3.629 1.00 0.00 O ATOM 335 ND2 ASN A 24 7.816 3.583 3.088 1.00 0.00 N ATOM 0 H ASN A 24 4.449 6.160 -0.253 1.00 0.00 H new ATOM 0 HA ASN A 24 4.916 5.959 2.699 1.00 0.00 H new ATOM 0 HB2 ASN A 24 5.756 3.805 1.522 1.00 0.00 H new ATOM 0 HB3 ASN A 24 6.935 4.834 0.734 1.00 0.00 H new ATOM 0 HD21 ASN A 24 8.419 3.498 3.907 1.00 0.00 H new ATOM 0 HD22 ASN A 24 7.714 2.797 2.446 1.00 0.00 H new ATOM 342 N GLY A 25 5.237 8.301 1.360 1.00 0.00 N ATOM 343 CA GLY A 25 5.728 9.657 1.025 1.00 0.00 C ATOM 344 C GLY A 25 5.495 9.801 -0.484 1.00 0.00 C ATOM 345 O GLY A 25 4.916 10.759 -0.956 1.00 0.00 O ATOM 0 H GLY A 25 4.253 8.268 1.628 1.00 0.00 H new ATOM 0 HA2 GLY A 25 5.187 10.422 1.583 1.00 0.00 H new ATOM 0 HA3 GLY A 25 6.783 9.767 1.274 1.00 0.00 H new ATOM 349 N ILE A 26 5.979 8.799 -1.171 1.00 0.00 N ATOM 350 CA ILE A 26 5.888 8.670 -2.644 1.00 0.00 C ATOM 351 C ILE A 26 5.223 7.293 -2.854 1.00 0.00 C ATOM 352 O ILE A 26 5.457 6.393 -2.069 1.00 0.00 O ATOM 353 CB ILE A 26 7.303 8.685 -3.252 1.00 0.00 C ATOM 354 CG1 ILE A 26 8.325 7.920 -2.345 1.00 0.00 C ATOM 355 CG2 ILE A 26 7.761 10.146 -3.443 1.00 0.00 C ATOM 356 CD1 ILE A 26 9.438 7.306 -3.213 1.00 0.00 C ATOM 0 H ILE A 26 6.465 8.017 -0.731 1.00 0.00 H new ATOM 0 HA ILE A 26 5.329 9.479 -3.115 1.00 0.00 H new ATOM 0 HB ILE A 26 7.268 8.177 -4.216 1.00 0.00 H new ATOM 0 HG12 ILE A 26 8.757 8.603 -1.613 1.00 0.00 H new ATOM 0 HG13 ILE A 26 7.813 7.136 -1.786 1.00 0.00 H new ATOM 0 HG21 ILE A 26 8.762 10.160 -3.873 1.00 0.00 H new ATOM 0 HG22 ILE A 26 7.071 10.659 -4.113 1.00 0.00 H new ATOM 0 HG23 ILE A 26 7.774 10.652 -2.478 1.00 0.00 H new ATOM 0 HD11 ILE A 26 10.145 6.775 -2.576 1.00 0.00 H new ATOM 0 HD12 ILE A 26 9.000 6.609 -3.927 1.00 0.00 H new ATOM 0 HD13 ILE A 26 9.958 8.098 -3.751 1.00 0.00 H new ATOM 368 N PRO A 27 4.419 7.138 -3.881 1.00 0.00 N ATOM 369 CA PRO A 27 3.692 5.869 -4.137 1.00 0.00 C ATOM 370 C PRO A 27 4.677 4.744 -4.508 1.00 0.00 C ATOM 371 O PRO A 27 5.869 4.965 -4.600 1.00 0.00 O ATOM 372 CB PRO A 27 2.720 6.184 -5.254 1.00 0.00 C ATOM 373 CG PRO A 27 3.226 7.430 -5.915 1.00 0.00 C ATOM 374 CD PRO A 27 4.110 8.162 -4.913 1.00 0.00 C ATOM 0 HA PRO A 27 3.161 5.506 -3.257 1.00 0.00 H new ATOM 0 HB2 PRO A 27 2.667 5.361 -5.966 1.00 0.00 H new ATOM 0 HB3 PRO A 27 1.714 6.333 -4.863 1.00 0.00 H new ATOM 0 HG2 PRO A 27 3.791 7.183 -6.814 1.00 0.00 H new ATOM 0 HG3 PRO A 27 2.394 8.063 -6.225 1.00 0.00 H new ATOM 0 HD2 PRO A 27 5.018 8.539 -5.384 1.00 0.00 H new ATOM 0 HD3 PRO A 27 3.595 9.020 -4.481 1.00 0.00 H new ATOM 382 N CYS A 28 4.136 3.571 -4.708 1.00 0.00 N ATOM 383 CA CYS A 28 4.973 2.382 -5.079 1.00 0.00 C ATOM 384 C CYS A 28 4.183 1.490 -6.049 1.00 0.00 C ATOM 385 O CYS A 28 4.419 0.301 -6.138 1.00 0.00 O ATOM 386 CB CYS A 28 5.335 1.597 -3.790 1.00 0.00 C ATOM 387 SG CYS A 28 5.642 2.548 -2.281 1.00 0.00 S ATOM 0 H CYS A 28 3.137 3.380 -4.630 1.00 0.00 H new ATOM 0 HA CYS A 28 5.892 2.704 -5.568 1.00 0.00 H new ATOM 0 HB2 CYS A 28 4.525 0.897 -3.586 1.00 0.00 H new ATOM 0 HB3 CYS A 28 6.225 1.003 -3.998 1.00 0.00 H new ATOM 392 N ALA A 29 3.264 2.113 -6.752 1.00 0.00 N ATOM 393 CA ALA A 29 2.392 1.407 -7.748 1.00 0.00 C ATOM 394 C ALA A 29 1.460 0.406 -7.049 1.00 0.00 C ATOM 395 O ALA A 29 1.594 0.163 -5.865 1.00 0.00 O ATOM 396 CB ALA A 29 3.275 0.663 -8.781 1.00 0.00 C ATOM 0 H ALA A 29 3.077 3.113 -6.673 1.00 0.00 H new ATOM 0 HA ALA A 29 1.779 2.151 -8.257 1.00 0.00 H new ATOM 0 HB1 ALA A 29 2.638 0.151 -9.503 1.00 0.00 H new ATOM 0 HB2 ALA A 29 3.909 1.381 -9.301 1.00 0.00 H new ATOM 0 HB3 ALA A 29 3.900 -0.067 -8.267 1.00 0.00 H new ATOM 402 N GLU A 30 0.546 -0.135 -7.818 1.00 0.00 N ATOM 403 CA GLU A 30 -0.451 -1.136 -7.313 1.00 0.00 C ATOM 404 C GLU A 30 -1.456 -0.475 -6.353 1.00 0.00 C ATOM 405 O GLU A 30 -1.132 0.476 -5.667 1.00 0.00 O ATOM 406 CB GLU A 30 0.304 -2.291 -6.592 1.00 0.00 C ATOM 407 CG GLU A 30 -0.590 -3.553 -6.518 1.00 0.00 C ATOM 408 CD GLU A 30 -0.733 -3.975 -5.047 1.00 0.00 C ATOM 409 OE1 GLU A 30 -1.564 -3.368 -4.391 1.00 0.00 O ATOM 410 OE2 GLU A 30 -0.003 -4.876 -4.664 1.00 0.00 O ATOM 0 H GLU A 30 0.446 0.083 -8.809 1.00 0.00 H new ATOM 0 HA GLU A 30 -1.011 -1.536 -8.159 1.00 0.00 H new ATOM 0 HB2 GLU A 30 1.226 -2.521 -7.126 1.00 0.00 H new ATOM 0 HB3 GLU A 30 0.587 -1.978 -5.587 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -1.570 -3.347 -6.948 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -0.150 -4.362 -7.101 1.00 0.00 H new