USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 197 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 32 TYR OH : rot -170:sc= 1.22 USER MOD Set 1.2: A 34 GLN : amide:sc= 1.1 K(o=2.3,f=0.78) USER MOD Single : A 7 GLN : amide:sc= -0.116 X(o=-0.12,f=-0.41) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot -24:sc= 1.19 USER MOD Single : A 17 THR OG1 : rot -110:sc= 1.19 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 162:sc= 1.3 USER MOD Single : A 26 GLN : amide:sc=0.000403 X(o=0.0004,f=-0.08) USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot -99:sc= 1.8 USER MOD ----------------------------------------------------------------- ATOM 72 N GLY A 6 -1.075 1.115 -6.807 1.00 0.00 N ATOM 73 CA GLY A 6 -0.110 1.968 -6.093 1.00 0.00 C ATOM 74 C GLY A 6 -0.187 1.919 -4.547 1.00 0.00 C ATOM 75 O GLY A 6 0.255 0.961 -3.909 1.00 0.00 O ATOM 0 HA2 GLY A 6 0.896 1.681 -6.398 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -0.258 2.999 -6.413 1.00 0.00 H new ATOM 79 N GLN A 7 -0.701 2.988 -3.923 1.00 0.00 N ATOM 80 CA GLN A 7 -0.700 3.164 -2.461 1.00 0.00 C ATOM 81 C GLN A 7 -1.766 2.286 -1.750 1.00 0.00 C ATOM 82 O GLN A 7 -2.952 2.592 -1.787 1.00 0.00 O ATOM 83 CB GLN A 7 -0.807 4.669 -2.123 1.00 0.00 C ATOM 84 CG GLN A 7 -0.398 4.929 -0.656 1.00 0.00 C ATOM 85 CD GLN A 7 -0.547 6.372 -0.175 1.00 0.00 C ATOM 86 OE1 GLN A 7 -0.739 7.308 -0.932 1.00 0.00 O ATOM 87 NE2 GLN A 7 -0.432 6.601 1.121 1.00 0.00 N ATOM 0 H GLN A 7 -1.134 3.764 -4.423 1.00 0.00 H new ATOM 0 HA GLN A 7 0.248 2.802 -2.064 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -0.166 5.244 -2.792 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -1.828 5.012 -2.287 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -0.997 4.286 -0.011 1.00 0.00 H new ATOM 0 HG3 GLN A 7 0.642 4.628 -0.529 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -0.271 5.825 1.764 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -0.504 7.553 1.479 1.00 0.00 H new ATOM 96 N CYS A 8 -1.351 1.190 -1.102 1.00 0.00 N ATOM 97 CA CYS A 8 -2.234 0.158 -0.516 1.00 0.00 C ATOM 98 C CYS A 8 -3.049 0.597 0.729 1.00 0.00 C ATOM 99 O CYS A 8 -4.197 0.188 0.891 1.00 0.00 O ATOM 100 CB CYS A 8 -1.419 -1.119 -0.234 1.00 0.00 C ATOM 101 SG CYS A 8 0.062 -0.907 0.786 1.00 0.00 S ATOM 0 H CYS A 8 -0.361 0.985 -0.964 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.000 -0.036 -1.267 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.072 -1.842 0.255 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.120 -1.553 -1.188 1.00 0.00 H new ATOM 106 N GLY A 9 -2.450 1.393 1.624 1.00 0.00 N ATOM 107 CA GLY A 9 -3.132 1.916 2.823 1.00 0.00 C ATOM 108 C GLY A 9 -2.214 2.450 3.940 1.00 0.00 C ATOM 109 O GLY A 9 -2.154 1.891 5.031 1.00 0.00 O ATOM 0 H GLY A 9 -1.479 1.695 1.541 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.802 2.719 2.515 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.754 1.123 3.238 1.00 0.00 H new ATOM 113 N GLY A 10 -1.489 3.545 3.675 1.00 0.00 N ATOM 114 CA GLY A 10 -0.594 4.201 4.647 1.00 0.00 C ATOM 115 C GLY A 10 -1.298 4.906 5.829 1.00 0.00 C ATOM 116 O GLY A 10 -2.524 4.909 5.935 1.00 0.00 O ATOM 0 H GLY A 10 -1.506 4.009 2.767 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.089 3.453 5.048 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.013 4.936 4.118 1.00 0.00 H new ATOM 120 N ILE A 11 -0.527 5.563 6.703 1.00 0.00 N ATOM 121 CA ILE A 11 -1.060 6.400 7.794 1.00 0.00 C ATOM 122 C ILE A 11 -1.879 7.585 7.232 1.00 0.00 C ATOM 123 O ILE A 11 -1.448 8.265 6.302 1.00 0.00 O ATOM 124 CB ILE A 11 0.081 6.886 8.724 1.00 0.00 C ATOM 125 CG1 ILE A 11 0.866 5.675 9.277 1.00 0.00 C ATOM 126 CG2 ILE A 11 -0.484 7.767 9.858 1.00 0.00 C ATOM 127 CD1 ILE A 11 1.958 6.044 10.289 1.00 0.00 C ATOM 0 H ILE A 11 0.492 5.531 6.676 1.00 0.00 H new ATOM 0 HA ILE A 11 -1.736 5.790 8.393 1.00 0.00 H new ATOM 0 HB ILE A 11 0.774 7.500 8.149 1.00 0.00 H new ATOM 0 HG12 ILE A 11 0.165 4.987 9.750 1.00 0.00 H new ATOM 0 HG13 ILE A 11 1.323 5.141 8.444 1.00 0.00 H new ATOM 0 HG21 ILE A 11 0.331 8.099 10.501 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -0.985 8.635 9.429 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -1.198 7.190 10.446 1.00 0.00 H new ATOM 0 HD11 ILE A 11 2.461 5.138 10.628 1.00 0.00 H new ATOM 0 HD12 ILE A 11 2.683 6.707 9.816 1.00 0.00 H new ATOM 0 HD13 ILE A 11 1.507 6.550 11.143 1.00 0.00 H new ATOM 139 N GLY A 12 -3.088 7.826 7.748 1.00 0.00 N ATOM 140 CA GLY A 12 -3.977 8.868 7.213 1.00 0.00 C ATOM 141 C GLY A 12 -4.752 8.399 5.963 1.00 0.00 C ATOM 142 O GLY A 12 -5.981 8.427 5.953 1.00 0.00 O ATOM 0 H GLY A 12 -3.477 7.313 8.539 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -4.686 9.168 7.985 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -3.388 9.750 6.962 1.00 0.00 H new ATOM 146 N TYR A 13 -4.062 7.864 4.944 1.00 0.00 N ATOM 147 CA TYR A 13 -4.666 7.141 3.800 1.00 0.00 C ATOM 148 C TYR A 13 -5.167 5.710 4.167 1.00 0.00 C ATOM 149 O TYR A 13 -5.107 4.768 3.378 1.00 0.00 O ATOM 150 CB TYR A 13 -3.658 7.143 2.620 1.00 0.00 C ATOM 151 CG TYR A 13 -4.247 7.374 1.229 1.00 0.00 C ATOM 152 CD1 TYR A 13 -5.455 6.750 0.832 1.00 0.00 C ATOM 153 CD2 TYR A 13 -3.611 8.272 0.338 1.00 0.00 C ATOM 154 CE1 TYR A 13 -6.017 7.025 -0.433 1.00 0.00 C ATOM 155 CE2 TYR A 13 -4.179 8.548 -0.923 1.00 0.00 C ATOM 156 CZ TYR A 13 -5.378 7.924 -1.305 1.00 0.00 C ATOM 157 OH TYR A 13 -5.929 8.200 -2.515 1.00 0.00 O ATOM 0 H TYR A 13 -3.045 7.920 4.886 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.571 7.667 3.496 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.912 7.915 2.808 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.134 6.187 2.616 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -5.948 6.060 1.501 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.685 8.748 0.626 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -6.937 6.545 -0.731 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.692 9.239 -1.595 1.00 0.00 H new ATOM 0 HH TYR A 13 -5.363 8.841 -2.994 1.00 0.00 H new ATOM 167 N SER A 14 -5.671 5.531 5.389 1.00 0.00 N ATOM 168 CA SER A 14 -5.899 4.233 6.037 1.00 0.00 C ATOM 169 C SER A 14 -7.277 3.627 5.687 1.00 0.00 C ATOM 170 O SER A 14 -8.090 3.367 6.571 1.00 0.00 O ATOM 171 CB SER A 14 -5.723 4.437 7.559 1.00 0.00 C ATOM 172 OG SER A 14 -4.501 5.102 7.859 1.00 0.00 O ATOM 0 H SER A 14 -5.943 6.316 5.980 1.00 0.00 H new ATOM 0 HA SER A 14 -5.174 3.507 5.668 1.00 0.00 H new ATOM 0 HB2 SER A 14 -6.559 5.018 7.948 1.00 0.00 H new ATOM 0 HB3 SER A 14 -5.745 3.470 8.062 1.00 0.00 H new ATOM 0 HG SER A 14 -3.864 4.960 7.128 1.00 0.00 H new ATOM 178 N GLY A 15 -7.566 3.438 4.394 1.00 0.00 N ATOM 179 CA GLY A 15 -8.910 3.084 3.909 1.00 0.00 C ATOM 180 C GLY A 15 -8.981 2.489 2.486 1.00 0.00 C ATOM 181 O GLY A 15 -7.999 1.926 2.004 1.00 0.00 O ATOM 0 H GLY A 15 -6.874 3.526 3.650 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -9.348 2.367 4.603 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -9.533 3.978 3.939 1.00 0.00 H new ATOM 185 N PRO A 16 -10.149 2.581 1.815 1.00 0.00 N ATOM 186 CA PRO A 16 -10.423 2.009 0.484 1.00 0.00 C ATOM 187 C PRO A 16 -9.530 2.485 -0.693 1.00 0.00 C ATOM 188 O PRO A 16 -9.999 3.110 -1.638 1.00 0.00 O ATOM 189 CB PRO A 16 -11.918 2.286 0.241 1.00 0.00 C ATOM 190 CG PRO A 16 -12.491 2.281 1.652 1.00 0.00 C ATOM 191 CD PRO A 16 -11.401 3.018 2.425 1.00 0.00 C ATOM 0 HA PRO A 16 -10.169 0.949 0.500 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -12.077 3.242 -0.258 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -12.376 1.520 -0.385 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -13.451 2.794 1.707 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -12.648 1.270 2.027 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -11.523 4.098 2.347 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -11.432 2.769 3.486 1.00 0.00 H new ATOM 199 N THR A 17 -8.250 2.111 -0.683 1.00 0.00 N ATOM 200 CA THR A 17 -7.308 2.162 -1.825 1.00 0.00 C ATOM 201 C THR A 17 -6.569 0.811 -1.974 1.00 0.00 C ATOM 202 O THR A 17 -5.353 0.717 -2.122 1.00 0.00 O ATOM 203 CB THR A 17 -6.357 3.368 -1.694 1.00 0.00 C ATOM 204 OG1 THR A 17 -5.423 3.367 -2.748 1.00 0.00 O ATOM 205 CG2 THR A 17 -5.582 3.380 -0.371 1.00 0.00 C ATOM 0 H THR A 17 -7.810 1.744 0.161 1.00 0.00 H new ATOM 0 HA THR A 17 -7.866 2.314 -2.749 1.00 0.00 H new ATOM 0 HB THR A 17 -6.989 4.256 -1.728 1.00 0.00 H new ATOM 0 HG1 THR A 17 -4.533 3.156 -2.396 1.00 0.00 H new ATOM 0 HG21 THR A 17 -4.930 4.253 -0.339 1.00 0.00 H new ATOM 0 HG22 THR A 17 -6.284 3.421 0.462 1.00 0.00 H new ATOM 0 HG23 THR A 17 -4.980 2.475 -0.294 1.00 0.00 H new ATOM 213 N VAL A 18 -7.335 -0.281 -1.888 1.00 0.00 N ATOM 214 CA VAL A 18 -6.827 -1.645 -1.706 1.00 0.00 C ATOM 215 C VAL A 18 -6.233 -2.280 -2.987 1.00 0.00 C ATOM 216 O VAL A 18 -6.870 -2.315 -4.039 1.00 0.00 O ATOM 217 CB VAL A 18 -7.933 -2.513 -1.064 1.00 0.00 C ATOM 218 CG1 VAL A 18 -9.178 -2.699 -1.954 1.00 0.00 C ATOM 219 CG2 VAL A 18 -7.375 -3.873 -0.615 1.00 0.00 C ATOM 0 H VAL A 18 -8.353 -0.240 -1.945 1.00 0.00 H new ATOM 0 HA VAL A 18 -5.973 -1.592 -1.031 1.00 0.00 H new ATOM 0 HB VAL A 18 -8.272 -1.959 -0.189 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -9.908 -3.319 -1.434 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -9.618 -1.726 -2.172 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -8.889 -3.184 -2.887 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -8.174 -4.464 -0.167 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -6.971 -4.403 -1.478 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -6.584 -3.717 0.118 1.00 0.00 H new ATOM 229 N CYS A 19 -5.009 -2.811 -2.898 1.00 0.00 N ATOM 230 CA CYS A 19 -4.333 -3.517 -3.991 1.00 0.00 C ATOM 231 C CYS A 19 -4.932 -4.917 -4.285 1.00 0.00 C ATOM 232 O CYS A 19 -5.472 -5.584 -3.401 1.00 0.00 O ATOM 233 CB CYS A 19 -2.839 -3.616 -3.641 1.00 0.00 C ATOM 234 SG CYS A 19 -1.749 -4.118 -4.993 1.00 0.00 S ATOM 0 H CYS A 19 -4.449 -2.761 -2.047 1.00 0.00 H new ATOM 0 HA CYS A 19 -4.479 -2.948 -4.909 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.506 -2.646 -3.271 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.723 -4.326 -2.822 1.00 0.00 H new ATOM 239 N ALA A 20 -4.799 -5.397 -5.525 1.00 0.00 N ATOM 240 CA ALA A 20 -5.091 -6.791 -5.881 1.00 0.00 C ATOM 241 C ALA A 20 -4.199 -7.817 -5.127 1.00 0.00 C ATOM 242 O ALA A 20 -3.099 -7.496 -4.680 1.00 0.00 O ATOM 243 CB ALA A 20 -4.965 -6.935 -7.405 1.00 0.00 C ATOM 0 H ALA A 20 -4.485 -4.830 -6.313 1.00 0.00 H new ATOM 0 HA ALA A 20 -6.108 -7.024 -5.566 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -5.178 -7.965 -7.692 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -5.675 -6.268 -7.893 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -3.952 -6.675 -7.713 1.00 0.00 H new ATOM 249 N SER A 21 -4.675 -9.064 -4.982 1.00 0.00 N ATOM 250 CA SER A 21 -3.933 -10.143 -4.294 1.00 0.00 C ATOM 251 C SER A 21 -2.488 -10.349 -4.810 1.00 0.00 C ATOM 252 O SER A 21 -2.208 -10.137 -5.989 1.00 0.00 O ATOM 253 CB SER A 21 -4.717 -11.461 -4.334 1.00 0.00 C ATOM 254 OG SER A 21 -4.047 -12.421 -3.533 1.00 0.00 O ATOM 0 H SER A 21 -5.585 -9.357 -5.337 1.00 0.00 H new ATOM 0 HA SER A 21 -3.834 -9.813 -3.260 1.00 0.00 H new ATOM 0 HB2 SER A 21 -5.732 -11.307 -3.967 1.00 0.00 H new ATOM 0 HB3 SER A 21 -4.800 -11.819 -5.360 1.00 0.00 H new ATOM 0 HG SER A 21 -4.543 -13.266 -3.552 1.00 0.00 H new ATOM 260 N GLY A 22 -1.586 -10.722 -3.902 1.00 0.00 N ATOM 261 CA GLY A 22 -0.146 -10.420 -3.940 1.00 0.00 C ATOM 262 C GLY A 22 0.281 -9.827 -2.587 1.00 0.00 C ATOM 263 O GLY A 22 1.179 -10.334 -1.919 1.00 0.00 O ATOM 0 H GLY A 22 -1.846 -11.268 -3.081 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.423 -11.326 -4.149 1.00 0.00 H new ATOM 0 HA3 GLY A 22 0.069 -9.716 -4.744 1.00 0.00 H new ATOM 267 N THR A 23 -0.455 -8.805 -2.133 1.00 0.00 N ATOM 268 CA THR A 23 -0.546 -8.430 -0.704 1.00 0.00 C ATOM 269 C THR A 23 0.752 -7.825 -0.113 1.00 0.00 C ATOM 270 O THR A 23 0.848 -7.596 1.090 1.00 0.00 O ATOM 271 CB THR A 23 -1.040 -9.641 0.135 1.00 0.00 C ATOM 272 OG1 THR A 23 -2.017 -10.393 -0.569 1.00 0.00 O ATOM 273 CG2 THR A 23 -1.715 -9.256 1.456 1.00 0.00 C ATOM 0 H THR A 23 -1.010 -8.207 -2.745 1.00 0.00 H new ATOM 0 HA THR A 23 -1.277 -7.623 -0.649 1.00 0.00 H new ATOM 0 HB THR A 23 -0.128 -10.205 0.331 1.00 0.00 H new ATOM 0 HG1 THR A 23 -2.308 -11.149 -0.017 1.00 0.00 H new ATOM 0 HG21 THR A 23 -2.030 -10.158 1.980 1.00 0.00 H new ATOM 0 HG22 THR A 23 -1.010 -8.703 2.077 1.00 0.00 H new ATOM 0 HG23 THR A 23 -2.585 -8.632 1.252 1.00 0.00 H new ATOM 281 N THR A 24 1.752 -7.529 -0.953 1.00 0.00 N ATOM 282 CA THR A 24 3.096 -6.996 -0.635 1.00 0.00 C ATOM 283 C THR A 24 3.104 -5.522 -0.172 1.00 0.00 C ATOM 284 O THR A 24 3.917 -4.713 -0.617 1.00 0.00 O ATOM 285 CB THR A 24 4.000 -7.146 -1.875 1.00 0.00 C ATOM 286 OG1 THR A 24 3.428 -6.414 -2.942 1.00 0.00 O ATOM 287 CG2 THR A 24 4.152 -8.605 -2.314 1.00 0.00 C ATOM 0 H THR A 24 1.639 -7.665 -1.958 1.00 0.00 H new ATOM 0 HA THR A 24 3.467 -7.578 0.208 1.00 0.00 H new ATOM 0 HB THR A 24 4.989 -6.771 -1.612 1.00 0.00 H new ATOM 0 HG1 THR A 24 4.105 -6.260 -3.633 1.00 0.00 H new ATOM 0 HG21 THR A 24 4.798 -8.656 -3.191 1.00 0.00 H new ATOM 0 HG22 THR A 24 4.594 -9.185 -1.504 1.00 0.00 H new ATOM 0 HG23 THR A 24 3.172 -9.015 -2.561 1.00 0.00 H new ATOM 295 N CYS A 25 2.214 -5.169 0.759 1.00 0.00 N ATOM 296 CA CYS A 25 1.946 -3.806 1.221 1.00 0.00 C ATOM 297 C CYS A 25 3.118 -3.205 2.046 1.00 0.00 C ATOM 298 O CYS A 25 3.125 -3.209 3.274 1.00 0.00 O ATOM 299 CB CYS A 25 0.580 -3.838 1.933 1.00 0.00 C ATOM 300 SG CYS A 25 -0.122 -2.259 2.458 1.00 0.00 S ATOM 0 H CYS A 25 1.633 -5.860 1.234 1.00 0.00 H new ATOM 0 HA CYS A 25 1.884 -3.109 0.385 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.136 -4.320 1.267 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.674 -4.474 2.813 1.00 0.00 H new ATOM 305 N GLN A 26 4.138 -2.724 1.329 1.00 0.00 N ATOM 306 CA GLN A 26 5.434 -2.216 1.807 1.00 0.00 C ATOM 307 C GLN A 26 5.404 -0.735 2.261 1.00 0.00 C ATOM 308 O GLN A 26 4.353 -0.098 2.283 1.00 0.00 O ATOM 309 CB GLN A 26 6.469 -2.445 0.673 1.00 0.00 C ATOM 310 CG GLN A 26 7.678 -3.288 1.121 1.00 0.00 C ATOM 311 CD GLN A 26 7.304 -4.667 1.665 1.00 0.00 C ATOM 312 OE1 GLN A 26 7.840 -5.126 2.661 1.00 0.00 O ATOM 313 NE2 GLN A 26 6.377 -5.366 1.040 1.00 0.00 N ATOM 0 H GLN A 26 4.076 -2.674 0.312 1.00 0.00 H new ATOM 0 HA GLN A 26 5.710 -2.764 2.708 1.00 0.00 H new ATOM 0 HB2 GLN A 26 5.978 -2.941 -0.164 1.00 0.00 H new ATOM 0 HB3 GLN A 26 6.821 -1.479 0.310 1.00 0.00 H new ATOM 0 HG2 GLN A 26 8.355 -3.413 0.276 1.00 0.00 H new ATOM 0 HG3 GLN A 26 8.225 -2.741 1.889 1.00 0.00 H new ATOM 0 HE21 GLN A 26 5.927 -4.986 0.207 1.00 0.00 H new ATOM 0 HE22 GLN A 26 6.110 -6.287 1.389 1.00 0.00 H new ATOM 322 N VAL A 27 6.574 -0.159 2.575 1.00 0.00 N ATOM 323 CA VAL A 27 6.775 1.238 3.012 1.00 0.00 C ATOM 324 C VAL A 27 8.051 1.887 2.421 1.00 0.00 C ATOM 325 O VAL A 27 9.123 1.290 2.453 1.00 0.00 O ATOM 326 CB VAL A 27 6.757 1.318 4.557 1.00 0.00 C ATOM 327 CG1 VAL A 27 7.763 0.364 5.230 1.00 0.00 C ATOM 328 CG2 VAL A 27 7.001 2.753 5.059 1.00 0.00 C ATOM 0 H VAL A 27 7.451 -0.677 2.530 1.00 0.00 H new ATOM 0 HA VAL A 27 5.944 1.822 2.617 1.00 0.00 H new ATOM 0 HB VAL A 27 5.755 1.000 4.844 1.00 0.00 H new ATOM 0 HG11 VAL A 27 7.698 0.471 6.313 1.00 0.00 H new ATOM 0 HG12 VAL A 27 7.531 -0.664 4.953 1.00 0.00 H new ATOM 0 HG13 VAL A 27 8.773 0.609 4.901 1.00 0.00 H new ATOM 0 HG21 VAL A 27 6.981 2.766 6.149 1.00 0.00 H new ATOM 0 HG22 VAL A 27 7.974 3.100 4.710 1.00 0.00 H new ATOM 0 HG23 VAL A 27 6.222 3.411 4.674 1.00 0.00 H new ATOM 338 N LEU A 28 7.945 3.121 1.904 1.00 0.00 N ATOM 339 CA LEU A 28 9.094 3.938 1.457 1.00 0.00 C ATOM 340 C LEU A 28 9.576 4.892 2.577 1.00 0.00 C ATOM 341 O LEU A 28 10.676 4.758 3.103 1.00 0.00 O ATOM 342 CB LEU A 28 8.747 4.700 0.157 1.00 0.00 C ATOM 343 CG LEU A 28 8.805 3.827 -1.114 1.00 0.00 C ATOM 344 CD1 LEU A 28 7.802 2.662 -1.114 1.00 0.00 C ATOM 345 CD2 LEU A 28 8.548 4.714 -2.344 1.00 0.00 C ATOM 0 H LEU A 28 7.048 3.590 1.781 1.00 0.00 H new ATOM 0 HA LEU A 28 9.924 3.268 1.234 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.746 5.122 0.251 1.00 0.00 H new ATOM 0 HB3 LEU A 28 9.436 5.537 0.043 1.00 0.00 H new ATOM 0 HG LEU A 28 9.799 3.381 -1.142 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.903 2.095 -2.039 1.00 0.00 H new ATOM 0 HD12 LEU A 28 8.003 2.009 -0.264 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.788 3.055 -1.038 1.00 0.00 H new ATOM 0 HD21 LEU A 28 8.587 4.104 -3.247 1.00 0.00 H new ATOM 0 HD22 LEU A 28 7.564 5.176 -2.260 1.00 0.00 H new ATOM 0 HD23 LEU A 28 9.310 5.491 -2.398 1.00 0.00 H new ATOM 357 N ASN A 29 8.729 5.849 2.974 1.00 0.00 N ATOM 358 CA ASN A 29 8.888 6.666 4.188 1.00 0.00 C ATOM 359 C ASN A 29 7.767 6.334 5.210 1.00 0.00 C ATOM 360 O ASN A 29 6.622 6.191 4.786 1.00 0.00 O ATOM 361 CB ASN A 29 8.894 8.159 3.807 1.00 0.00 C ATOM 362 CG ASN A 29 9.965 8.504 2.769 1.00 0.00 C ATOM 363 OD1 ASN A 29 9.675 8.976 1.685 1.00 0.00 O ATOM 364 ND2 ASN A 29 11.233 8.287 3.060 1.00 0.00 N ATOM 0 H ASN A 29 7.889 6.085 2.446 1.00 0.00 H new ATOM 0 HA ASN A 29 9.840 6.435 4.665 1.00 0.00 H new ATOM 0 HB2 ASN A 29 7.914 8.433 3.416 1.00 0.00 H new ATOM 0 HB3 ASN A 29 9.058 8.757 4.703 1.00 0.00 H new ATOM 0 HD21 ASN A 29 11.958 8.514 2.380 1.00 0.00 H new ATOM 0 HD22 ASN A 29 11.488 7.892 3.965 1.00 0.00 H new ATOM 371 N PRO A 30 8.052 6.217 6.525 1.00 0.00 N ATOM 372 CA PRO A 30 7.126 5.737 7.567 1.00 0.00 C ATOM 373 C PRO A 30 5.622 6.104 7.469 1.00 0.00 C ATOM 374 O PRO A 30 4.771 5.278 7.774 1.00 0.00 O ATOM 375 CB PRO A 30 7.763 6.178 8.890 1.00 0.00 C ATOM 376 CG PRO A 30 9.256 6.049 8.594 1.00 0.00 C ATOM 377 CD PRO A 30 9.370 6.439 7.117 1.00 0.00 C ATOM 0 HA PRO A 30 7.032 4.658 7.449 1.00 0.00 H new ATOM 0 HB2 PRO A 30 7.488 7.199 9.153 1.00 0.00 H new ATOM 0 HB3 PRO A 30 7.457 5.542 9.720 1.00 0.00 H new ATOM 0 HG2 PRO A 30 9.848 6.708 9.229 1.00 0.00 H new ATOM 0 HG3 PRO A 30 9.612 5.034 8.768 1.00 0.00 H new ATOM 0 HD2 PRO A 30 9.671 7.481 7.013 1.00 0.00 H new ATOM 0 HD3 PRO A 30 10.127 5.837 6.614 1.00 0.00 H new ATOM 385 N TYR A 31 5.272 7.326 7.049 1.00 0.00 N ATOM 386 CA TYR A 31 3.880 7.760 6.806 1.00 0.00 C ATOM 387 C TYR A 31 3.107 6.920 5.742 1.00 0.00 C ATOM 388 O TYR A 31 1.896 6.718 5.828 1.00 0.00 O ATOM 389 CB TYR A 31 3.929 9.247 6.394 1.00 0.00 C ATOM 390 CG TYR A 31 2.579 9.956 6.375 1.00 0.00 C ATOM 391 CD1 TYR A 31 2.035 10.466 7.578 1.00 0.00 C ATOM 392 CD2 TYR A 31 1.863 10.113 5.165 1.00 0.00 C ATOM 393 CE1 TYR A 31 0.768 11.090 7.575 1.00 0.00 C ATOM 394 CE2 TYR A 31 0.604 10.752 5.166 1.00 0.00 C ATOM 395 CZ TYR A 31 0.045 11.204 6.373 1.00 0.00 C ATOM 396 OH TYR A 31 -1.189 11.771 6.385 1.00 0.00 O ATOM 0 H TYR A 31 5.957 8.059 6.863 1.00 0.00 H new ATOM 0 HA TYR A 31 3.318 7.606 7.727 1.00 0.00 H new ATOM 0 HB2 TYR A 31 4.591 9.777 7.079 1.00 0.00 H new ATOM 0 HB3 TYR A 31 4.374 9.319 5.402 1.00 0.00 H new ATOM 0 HD1 TYR A 31 2.590 10.378 8.500 1.00 0.00 H new ATOM 0 HD2 TYR A 31 2.280 9.744 4.240 1.00 0.00 H new ATOM 0 HE1 TYR A 31 0.355 11.479 8.494 1.00 0.00 H new ATOM 0 HE2 TYR A 31 0.070 10.893 4.238 1.00 0.00 H new ATOM 0 HH TYR A 31 -1.556 11.776 5.476 1.00 0.00 H new ATOM 406 N TYR A 32 3.815 6.490 4.695 1.00 0.00 N ATOM 407 CA TYR A 32 3.324 5.924 3.429 1.00 0.00 C ATOM 408 C TYR A 32 3.211 4.376 3.424 1.00 0.00 C ATOM 409 O TYR A 32 3.809 3.694 4.252 1.00 0.00 O ATOM 410 CB TYR A 32 4.307 6.424 2.350 1.00 0.00 C ATOM 411 CG TYR A 32 3.945 6.108 0.913 1.00 0.00 C ATOM 412 CD1 TYR A 32 2.917 6.841 0.284 1.00 0.00 C ATOM 413 CD2 TYR A 32 4.714 5.188 0.162 1.00 0.00 C ATOM 414 CE1 TYR A 32 2.663 6.661 -1.090 1.00 0.00 C ATOM 415 CE2 TYR A 32 4.493 5.061 -1.229 1.00 0.00 C ATOM 416 CZ TYR A 32 3.460 5.796 -1.848 1.00 0.00 C ATOM 417 OH TYR A 32 3.209 5.706 -3.179 1.00 0.00 O ATOM 0 H TYR A 32 4.834 6.531 4.709 1.00 0.00 H new ATOM 0 HA TYR A 32 2.301 6.253 3.249 1.00 0.00 H new ATOM 0 HB2 TYR A 32 4.402 7.505 2.449 1.00 0.00 H new ATOM 0 HB3 TYR A 32 5.288 5.997 2.557 1.00 0.00 H new ATOM 0 HD1 TYR A 32 2.325 7.540 0.856 1.00 0.00 H new ATOM 0 HD2 TYR A 32 5.466 4.585 0.649 1.00 0.00 H new ATOM 0 HE1 TYR A 32 1.849 7.193 -1.560 1.00 0.00 H new ATOM 0 HE2 TYR A 32 5.114 4.402 -1.817 1.00 0.00 H new ATOM 0 HH TYR A 32 3.721 4.961 -3.559 1.00 0.00 H new ATOM 427 N SER A 33 2.482 3.795 2.457 1.00 0.00 N ATOM 428 CA SER A 33 2.491 2.337 2.217 1.00 0.00 C ATOM 429 C SER A 33 2.094 1.927 0.779 1.00 0.00 C ATOM 430 O SER A 33 1.047 2.358 0.294 1.00 0.00 O ATOM 431 CB SER A 33 1.647 1.607 3.274 1.00 0.00 C ATOM 432 OG SER A 33 1.748 0.210 3.098 1.00 0.00 O ATOM 0 H SER A 33 1.874 4.314 1.823 1.00 0.00 H new ATOM 0 HA SER A 33 3.529 2.021 2.319 1.00 0.00 H new ATOM 0 HB2 SER A 33 1.986 1.881 4.273 1.00 0.00 H new ATOM 0 HB3 SER A 33 0.605 1.917 3.195 1.00 0.00 H new ATOM 0 HG SER A 33 0.960 -0.117 2.615 1.00 0.00 H new ATOM 438 N GLN A 34 2.930 1.146 0.078 1.00 0.00 N ATOM 439 CA GLN A 34 2.800 0.821 -1.359 1.00 0.00 C ATOM 440 C GLN A 34 2.899 -0.688 -1.684 1.00 0.00 C ATOM 441 O GLN A 34 3.647 -1.425 -1.046 1.00 0.00 O ATOM 442 CB GLN A 34 3.839 1.628 -2.165 1.00 0.00 C ATOM 443 CG GLN A 34 3.615 1.510 -3.689 1.00 0.00 C ATOM 444 CD GLN A 34 4.470 2.444 -4.545 1.00 0.00 C ATOM 445 OE1 GLN A 34 4.633 3.619 -4.252 1.00 0.00 O ATOM 446 NE2 GLN A 34 5.010 1.970 -5.650 1.00 0.00 N ATOM 0 H GLN A 34 3.744 0.706 0.507 1.00 0.00 H new ATOM 0 HA GLN A 34 1.789 1.106 -1.652 1.00 0.00 H new ATOM 0 HB2 GLN A 34 3.789 2.677 -1.872 1.00 0.00 H new ATOM 0 HB3 GLN A 34 4.841 1.276 -1.918 1.00 0.00 H new ATOM 0 HG2 GLN A 34 3.814 0.482 -3.991 1.00 0.00 H new ATOM 0 HG3 GLN A 34 2.564 1.707 -3.902 1.00 0.00 H new ATOM 0 HE21 GLN A 34 4.879 0.990 -5.902 1.00 0.00 H new ATOM 0 HE22 GLN A 34 5.559 2.583 -6.253 1.00 0.00 H new ATOM 455 N CYS A 35 2.160 -1.130 -2.705 1.00 0.00 N ATOM 456 CA CYS A 35 2.134 -2.507 -3.229 1.00 0.00 C ATOM 457 C CYS A 35 3.151 -2.706 -4.388 1.00 0.00 C ATOM 458 O CYS A 35 3.134 -1.921 -5.335 1.00 0.00 O ATOM 459 CB CYS A 35 0.687 -2.741 -3.679 1.00 0.00 C ATOM 460 SG CYS A 35 0.169 -4.419 -4.063 1.00 0.00 S ATOM 0 H CYS A 35 1.531 -0.511 -3.217 1.00 0.00 H new ATOM 0 HA CYS A 35 2.435 -3.231 -2.472 1.00 0.00 H new ATOM 0 HB2 CYS A 35 0.031 -2.363 -2.895 1.00 0.00 H new ATOM 0 HB3 CYS A 35 0.512 -2.129 -4.564 1.00 0.00 H new ATOM 465 N LEU A 36 4.059 -3.687 -4.287 1.00 0.00 N ATOM 466 CA LEU A 36 5.129 -3.968 -5.270 1.00 0.00 C ATOM 467 C LEU A 36 5.122 -5.438 -5.767 1.00 0.00 C ATOM 468 O LEU A 36 5.035 -5.653 -6.992 1.00 0.00 O ATOM 469 CB LEU A 36 6.514 -3.632 -4.674 1.00 0.00 C ATOM 470 CG LEU A 36 6.849 -2.147 -4.401 1.00 0.00 C ATOM 471 CD1 LEU A 36 6.543 -1.212 -5.579 1.00 0.00 C ATOM 472 CD2 LEU A 36 6.197 -1.596 -3.127 1.00 0.00 C ATOM 473 OXT LEU A 36 5.196 -6.345 -4.903 1.00 0.00 O ATOM 0 H LEU A 36 4.074 -4.330 -3.496 1.00 0.00 H new ATOM 0 HA LEU A 36 4.929 -3.331 -6.131 1.00 0.00 H new ATOM 0 HB2 LEU A 36 6.613 -4.174 -3.734 1.00 0.00 H new ATOM 0 HB3 LEU A 36 7.273 -4.026 -5.350 1.00 0.00 H new ATOM 0 HG LEU A 36 7.929 -2.158 -4.255 1.00 0.00 H new ATOM 0 HD11 LEU A 36 6.805 -0.189 -5.309 1.00 0.00 H new ATOM 0 HD12 LEU A 36 7.125 -1.519 -6.448 1.00 0.00 H new ATOM 0 HD13 LEU A 36 5.481 -1.263 -5.818 1.00 0.00 H new ATOM 0 HD21 LEU A 36 6.475 -0.550 -2.999 1.00 0.00 H new ATOM 0 HD22 LEU A 36 5.113 -1.675 -3.209 1.00 0.00 H new ATOM 0 HD23 LEU A 36 6.538 -2.170 -2.266 1.00 0.00 H new