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 7 GLN : amide:sc= 1.08 K(o=2.3,f=-1.7) USER MOD Set 1.2: A 13 TYR OH : rot 180:sc= 0 USER MOD Set 1.3: A 17 THR OG1 : rot -140:sc= 1.18 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -45:sc= 0.661 USER MOD Single : A 24 THR OG1 : rot 174:sc= 1.25 USER MOD Single : A 26 GLN : amide:sc= -2.05 K(o=-2.1,f=-4.3!) 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 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 38:sc= 0.771 USER MOD Single : A 34 GLN : amide:sc=-0.00941 K(o=-0.0094,f=-3!) USER MOD ----------------------------------------------------------------- ATOM 72 N GLY A 6 -0.450 -0.156 -7.165 1.00 0.00 N ATOM 73 CA GLY A 6 -0.588 1.200 -6.614 1.00 0.00 C ATOM 74 C GLY A 6 -0.397 1.278 -5.086 1.00 0.00 C ATOM 75 O GLY A 6 0.576 0.776 -4.525 1.00 0.00 O ATOM 0 HA2 GLY A 6 0.141 1.852 -7.095 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -1.576 1.585 -6.867 1.00 0.00 H new ATOM 79 N GLN A 7 -1.338 1.920 -4.392 1.00 0.00 N ATOM 80 CA GLN A 7 -1.347 2.034 -2.929 1.00 0.00 C ATOM 81 C GLN A 7 -1.758 0.709 -2.218 1.00 0.00 C ATOM 82 O GLN A 7 -2.434 -0.148 -2.794 1.00 0.00 O ATOM 83 CB GLN A 7 -2.238 3.241 -2.560 1.00 0.00 C ATOM 84 CG GLN A 7 -1.936 3.815 -1.160 1.00 0.00 C ATOM 85 CD GLN A 7 -2.791 5.024 -0.784 1.00 0.00 C ATOM 86 OE1 GLN A 7 -3.700 5.435 -1.483 1.00 0.00 O ATOM 87 NE2 GLN A 7 -2.532 5.640 0.351 1.00 0.00 N ATOM 0 H GLN A 7 -2.130 2.384 -4.837 1.00 0.00 H new ATOM 0 HA GLN A 7 -0.336 2.211 -2.563 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -2.102 4.026 -3.304 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -3.284 2.939 -2.603 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -2.087 3.031 -0.417 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -0.885 4.099 -1.114 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -1.775 5.310 0.949 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -3.089 6.447 0.632 1.00 0.00 H new ATOM 96 N CYS A 8 -1.324 0.527 -0.964 1.00 0.00 N ATOM 97 CA CYS A 8 -1.821 -0.521 -0.050 1.00 0.00 C ATOM 98 C CYS A 8 -2.850 0.051 0.967 1.00 0.00 C ATOM 99 O CYS A 8 -4.028 -0.296 0.938 1.00 0.00 O ATOM 100 CB CYS A 8 -0.625 -1.225 0.623 1.00 0.00 C ATOM 101 SG CYS A 8 -1.075 -2.329 1.990 1.00 0.00 S ATOM 0 H CYS A 8 -0.603 1.114 -0.544 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.367 -1.273 -0.620 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.087 -1.801 -0.130 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.064 -0.467 0.996 1.00 0.00 H new ATOM 106 N GLY A 9 -2.391 0.918 1.878 1.00 0.00 N ATOM 107 CA GLY A 9 -3.198 1.528 2.952 1.00 0.00 C ATOM 108 C GLY A 9 -2.343 2.322 3.961 1.00 0.00 C ATOM 109 O GLY A 9 -1.945 1.800 4.998 1.00 0.00 O ATOM 0 H GLY A 9 -1.419 1.226 1.892 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.941 2.192 2.510 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.743 0.746 3.480 1.00 0.00 H new ATOM 113 N GLY A 10 -1.976 3.565 3.627 1.00 0.00 N ATOM 114 CA GLY A 10 -0.928 4.325 4.331 1.00 0.00 C ATOM 115 C GLY A 10 -1.338 4.986 5.664 1.00 0.00 C ATOM 116 O GLY A 10 -2.453 5.479 5.807 1.00 0.00 O ATOM 0 H GLY A 10 -2.400 4.079 2.854 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.092 3.654 4.526 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.563 5.104 3.662 1.00 0.00 H new ATOM 120 N ILE A 11 -0.412 5.054 6.631 1.00 0.00 N ATOM 121 CA ILE A 11 -0.623 5.612 7.983 1.00 0.00 C ATOM 122 C ILE A 11 -1.276 7.020 7.950 1.00 0.00 C ATOM 123 O ILE A 11 -0.630 8.002 7.593 1.00 0.00 O ATOM 124 CB ILE A 11 0.710 5.592 8.774 1.00 0.00 C ATOM 125 CG1 ILE A 11 1.265 4.151 8.881 1.00 0.00 C ATOM 126 CG2 ILE A 11 0.541 6.202 10.180 1.00 0.00 C ATOM 127 CD1 ILE A 11 2.575 4.052 9.675 1.00 0.00 C ATOM 0 H ILE A 11 0.539 4.711 6.493 1.00 0.00 H new ATOM 0 HA ILE A 11 -1.338 4.977 8.506 1.00 0.00 H new ATOM 0 HB ILE A 11 1.425 6.203 8.223 1.00 0.00 H new ATOM 0 HG12 ILE A 11 0.515 3.516 9.353 1.00 0.00 H new ATOM 0 HG13 ILE A 11 1.428 3.758 7.877 1.00 0.00 H new ATOM 0 HG21 ILE A 11 1.495 6.172 10.707 1.00 0.00 H new ATOM 0 HG22 ILE A 11 0.209 7.236 10.090 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -0.200 5.630 10.738 1.00 0.00 H new ATOM 0 HD11 ILE A 11 2.903 3.013 9.708 1.00 0.00 H new ATOM 0 HD12 ILE A 11 3.340 4.659 9.192 1.00 0.00 H new ATOM 0 HD13 ILE A 11 2.413 4.413 10.691 1.00 0.00 H new ATOM 139 N GLY A 12 -2.572 7.109 8.281 1.00 0.00 N ATOM 140 CA GLY A 12 -3.413 8.305 8.111 1.00 0.00 C ATOM 141 C GLY A 12 -4.484 8.133 7.014 1.00 0.00 C ATOM 142 O GLY A 12 -5.676 8.278 7.278 1.00 0.00 O ATOM 0 H GLY A 12 -3.082 6.325 8.688 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.903 8.536 9.057 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.779 9.157 7.863 1.00 0.00 H new ATOM 146 N TYR A 13 -4.086 7.739 5.795 1.00 0.00 N ATOM 147 CA TYR A 13 -5.001 7.276 4.731 1.00 0.00 C ATOM 148 C TYR A 13 -5.491 5.828 5.014 1.00 0.00 C ATOM 149 O TYR A 13 -5.346 4.905 4.209 1.00 0.00 O ATOM 150 CB TYR A 13 -4.321 7.461 3.356 1.00 0.00 C ATOM 151 CG TYR A 13 -5.213 7.521 2.112 1.00 0.00 C ATOM 152 CD1 TYR A 13 -6.479 6.884 2.054 1.00 0.00 C ATOM 153 CD2 TYR A 13 -4.737 8.205 0.967 1.00 0.00 C ATOM 154 CE1 TYR A 13 -7.219 6.877 0.852 1.00 0.00 C ATOM 155 CE2 TYR A 13 -5.486 8.205 -0.228 1.00 0.00 C ATOM 156 CZ TYR A 13 -6.715 7.528 -0.288 1.00 0.00 C ATOM 157 OH TYR A 13 -7.418 7.506 -1.448 1.00 0.00 O ATOM 0 H TYR A 13 -3.106 7.732 5.513 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.907 7.882 4.716 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.739 8.382 3.393 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.615 6.642 3.221 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.879 6.402 2.934 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.794 8.730 1.009 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.172 6.372 0.808 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.114 8.726 -1.098 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.929 8.004 -2.136 1.00 0.00 H new ATOM 167 N SER A 14 -6.115 5.642 6.179 1.00 0.00 N ATOM 168 CA SER A 14 -6.521 4.347 6.743 1.00 0.00 C ATOM 169 C SER A 14 -7.852 3.837 6.149 1.00 0.00 C ATOM 170 O SER A 14 -8.837 3.673 6.868 1.00 0.00 O ATOM 171 CB SER A 14 -6.593 4.490 8.278 1.00 0.00 C ATOM 172 OG SER A 14 -5.341 4.916 8.807 1.00 0.00 O ATOM 0 H SER A 14 -6.364 6.424 6.785 1.00 0.00 H new ATOM 0 HA SER A 14 -5.780 3.593 6.478 1.00 0.00 H new ATOM 0 HB2 SER A 14 -7.368 5.208 8.545 1.00 0.00 H new ATOM 0 HB3 SER A 14 -6.875 3.536 8.724 1.00 0.00 H new ATOM 0 HG SER A 14 -5.410 5.002 9.781 1.00 0.00 H new ATOM 178 N GLY A 15 -7.896 3.608 4.832 1.00 0.00 N ATOM 179 CA GLY A 15 -9.114 3.233 4.096 1.00 0.00 C ATOM 180 C GLY A 15 -8.899 2.335 2.858 1.00 0.00 C ATOM 181 O GLY A 15 -7.764 2.008 2.510 1.00 0.00 O ATOM 0 H GLY A 15 -7.072 3.679 4.234 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -9.787 2.719 4.782 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -9.619 4.145 3.777 1.00 0.00 H new ATOM 185 N PRO A 16 -9.989 1.926 2.177 1.00 0.00 N ATOM 186 CA PRO A 16 -9.957 0.970 1.064 1.00 0.00 C ATOM 187 C PRO A 16 -9.397 1.581 -0.242 1.00 0.00 C ATOM 188 O PRO A 16 -10.106 1.758 -1.229 1.00 0.00 O ATOM 189 CB PRO A 16 -11.404 0.459 0.950 1.00 0.00 C ATOM 190 CG PRO A 16 -12.224 1.669 1.401 1.00 0.00 C ATOM 191 CD PRO A 16 -11.365 2.266 2.517 1.00 0.00 C ATOM 0 HA PRO A 16 -9.266 0.147 1.248 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -11.649 0.161 -0.069 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -11.578 -0.408 1.586 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -12.379 2.378 0.588 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -13.210 1.377 1.762 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -11.498 3.346 2.579 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -11.642 1.855 3.488 1.00 0.00 H new ATOM 199 N THR A 17 -8.092 1.867 -0.248 1.00 0.00 N ATOM 200 CA THR A 17 -7.276 2.288 -1.407 1.00 0.00 C ATOM 201 C THR A 17 -6.212 1.219 -1.754 1.00 0.00 C ATOM 202 O THR A 17 -5.007 1.462 -1.762 1.00 0.00 O ATOM 203 CB THR A 17 -6.679 3.679 -1.125 1.00 0.00 C ATOM 204 OG1 THR A 17 -6.035 4.156 -2.284 1.00 0.00 O ATOM 205 CG2 THR A 17 -5.728 3.728 0.082 1.00 0.00 C ATOM 0 H THR A 17 -7.536 1.809 0.605 1.00 0.00 H new ATOM 0 HA THR A 17 -7.902 2.374 -2.295 1.00 0.00 H new ATOM 0 HB THR A 17 -7.514 4.326 -0.857 1.00 0.00 H new ATOM 0 HG1 THR A 17 -5.206 4.614 -2.032 1.00 0.00 H new ATOM 0 HG21 THR A 17 -5.353 4.744 0.209 1.00 0.00 H new ATOM 0 HG22 THR A 17 -6.265 3.424 0.981 1.00 0.00 H new ATOM 0 HG23 THR A 17 -4.891 3.051 -0.087 1.00 0.00 H new ATOM 213 N VAL A 18 -6.676 -0.018 -1.975 1.00 0.00 N ATOM 214 CA VAL A 18 -5.866 -1.247 -1.876 1.00 0.00 C ATOM 215 C VAL A 18 -5.762 -2.063 -3.187 1.00 0.00 C ATOM 216 O VAL A 18 -6.754 -2.313 -3.872 1.00 0.00 O ATOM 217 CB VAL A 18 -6.398 -2.102 -0.700 1.00 0.00 C ATOM 218 CG1 VAL A 18 -7.821 -2.651 -0.917 1.00 0.00 C ATOM 219 CG2 VAL A 18 -5.443 -3.264 -0.377 1.00 0.00 C ATOM 0 H VAL A 18 -7.646 -0.200 -2.233 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.838 -0.940 -1.683 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.448 -1.417 0.146 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -8.121 -3.239 -0.049 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -8.515 -1.821 -1.050 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -7.836 -3.282 -1.805 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -5.845 -3.845 0.453 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -5.340 -3.905 -1.253 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.466 -2.866 -0.102 1.00 0.00 H new ATOM 229 N CYS A 19 -4.555 -2.527 -3.526 1.00 0.00 N ATOM 230 CA CYS A 19 -4.278 -3.417 -4.664 1.00 0.00 C ATOM 231 C CYS A 19 -5.116 -4.727 -4.721 1.00 0.00 C ATOM 232 O CYS A 19 -5.190 -5.493 -3.760 1.00 0.00 O ATOM 233 CB CYS A 19 -2.774 -3.731 -4.677 1.00 0.00 C ATOM 234 SG CYS A 19 -2.120 -4.522 -3.183 1.00 0.00 S ATOM 0 H CYS A 19 -3.715 -2.287 -3.000 1.00 0.00 H new ATOM 0 HA CYS A 19 -4.587 -2.876 -5.558 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.564 -4.378 -5.529 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.229 -2.801 -4.841 1.00 0.00 H new ATOM 239 N ALA A 20 -5.702 -5.038 -5.886 1.00 0.00 N ATOM 240 CA ALA A 20 -6.385 -6.314 -6.151 1.00 0.00 C ATOM 241 C ALA A 20 -5.453 -7.552 -6.016 1.00 0.00 C ATOM 242 O ALA A 20 -4.697 -7.843 -6.941 1.00 0.00 O ATOM 243 CB ALA A 20 -7.042 -6.256 -7.540 1.00 0.00 C ATOM 0 H ALA A 20 -5.715 -4.401 -6.683 1.00 0.00 H new ATOM 0 HA ALA A 20 -7.150 -6.445 -5.386 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -7.550 -7.199 -7.742 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -7.766 -5.441 -7.566 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.277 -6.086 -8.298 1.00 0.00 H new ATOM 249 N SER A 21 -5.568 -8.277 -4.891 1.00 0.00 N ATOM 250 CA SER A 21 -4.815 -9.454 -4.395 1.00 0.00 C ATOM 251 C SER A 21 -3.473 -9.875 -5.070 1.00 0.00 C ATOM 252 O SER A 21 -3.364 -10.058 -6.284 1.00 0.00 O ATOM 253 CB SER A 21 -5.751 -10.652 -4.174 1.00 0.00 C ATOM 254 OG SER A 21 -5.059 -11.643 -3.431 1.00 0.00 O ATOM 0 H SER A 21 -6.287 -8.021 -4.214 1.00 0.00 H new ATOM 0 HA SER A 21 -4.427 -9.067 -3.453 1.00 0.00 H new ATOM 0 HB2 SER A 21 -6.647 -10.337 -3.639 1.00 0.00 H new ATOM 0 HB3 SER A 21 -6.077 -11.058 -5.132 1.00 0.00 H new ATOM 0 HG SER A 21 -5.648 -12.412 -3.283 1.00 0.00 H new ATOM 260 N GLY A 22 -2.452 -10.060 -4.232 1.00 0.00 N ATOM 261 CA GLY A 22 -1.006 -9.978 -4.503 1.00 0.00 C ATOM 262 C GLY A 22 -0.269 -9.600 -3.200 1.00 0.00 C ATOM 263 O GLY A 22 0.687 -10.252 -2.800 1.00 0.00 O ATOM 0 H GLY A 22 -2.627 -10.293 -3.254 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.639 -10.933 -4.879 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.810 -9.234 -5.275 1.00 0.00 H new ATOM 267 N THR A 23 -0.842 -8.629 -2.472 1.00 0.00 N ATOM 268 CA THR A 23 -0.790 -8.467 -0.998 1.00 0.00 C ATOM 269 C THR A 23 0.587 -8.175 -0.358 1.00 0.00 C ATOM 270 O THR A 23 0.765 -8.287 0.855 1.00 0.00 O ATOM 271 CB THR A 23 -1.582 -9.585 -0.273 1.00 0.00 C ATOM 272 OG1 THR A 23 -1.831 -9.199 1.057 1.00 0.00 O ATOM 273 CG2 THR A 23 -0.914 -10.963 -0.211 1.00 0.00 C ATOM 0 H THR A 23 -1.387 -7.890 -2.915 1.00 0.00 H new ATOM 0 HA THR A 23 -1.300 -7.518 -0.833 1.00 0.00 H new ATOM 0 HB THR A 23 -2.482 -9.698 -0.878 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.014 -8.823 1.447 1.00 0.00 H new ATOM 0 HG21 THR A 23 -1.564 -11.659 0.320 1.00 0.00 H new ATOM 0 HG22 THR A 23 -0.740 -11.329 -1.223 1.00 0.00 H new ATOM 0 HG23 THR A 23 0.038 -10.883 0.314 1.00 0.00 H new ATOM 281 N THR A 24 1.534 -7.712 -1.168 1.00 0.00 N ATOM 282 CA THR A 24 2.912 -7.303 -0.854 1.00 0.00 C ATOM 283 C THR A 24 2.990 -5.834 -0.381 1.00 0.00 C ATOM 284 O THR A 24 3.558 -4.951 -1.023 1.00 0.00 O ATOM 285 CB THR A 24 3.766 -7.542 -2.115 1.00 0.00 C ATOM 286 OG1 THR A 24 3.019 -7.136 -3.250 1.00 0.00 O ATOM 287 CG2 THR A 24 4.078 -9.031 -2.304 1.00 0.00 C ATOM 0 H THR A 24 1.342 -7.600 -2.164 1.00 0.00 H new ATOM 0 HA THR A 24 3.293 -7.896 -0.023 1.00 0.00 H new ATOM 0 HB THR A 24 4.694 -6.981 -2.003 1.00 0.00 H new ATOM 0 HG1 THR A 24 3.586 -7.183 -4.048 1.00 0.00 H new ATOM 0 HG21 THR A 24 4.681 -9.165 -3.202 1.00 0.00 H new ATOM 0 HG22 THR A 24 4.628 -9.400 -1.438 1.00 0.00 H new ATOM 0 HG23 THR A 24 3.147 -9.588 -2.406 1.00 0.00 H new ATOM 295 N CYS A 25 2.392 -5.560 0.781 1.00 0.00 N ATOM 296 CA CYS A 25 2.328 -4.229 1.399 1.00 0.00 C ATOM 297 C CYS A 25 3.710 -3.667 1.850 1.00 0.00 C ATOM 298 O CYS A 25 4.251 -4.077 2.875 1.00 0.00 O ATOM 299 CB CYS A 25 1.317 -4.298 2.555 1.00 0.00 C ATOM 300 SG CYS A 25 0.719 -2.694 3.133 1.00 0.00 S ATOM 0 H CYS A 25 1.925 -6.277 1.336 1.00 0.00 H new ATOM 0 HA CYS A 25 1.997 -3.513 0.646 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.463 -4.896 2.237 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.778 -4.822 3.392 1.00 0.00 H new ATOM 305 N GLN A 26 4.270 -2.708 1.100 1.00 0.00 N ATOM 306 CA GLN A 26 5.571 -2.037 1.320 1.00 0.00 C ATOM 307 C GLN A 26 5.399 -0.522 1.652 1.00 0.00 C ATOM 308 O GLN A 26 4.316 0.046 1.499 1.00 0.00 O ATOM 309 CB GLN A 26 6.487 -2.396 0.112 1.00 0.00 C ATOM 310 CG GLN A 26 7.308 -1.283 -0.579 1.00 0.00 C ATOM 311 CD GLN A 26 8.440 -0.659 0.225 1.00 0.00 C ATOM 312 OE1 GLN A 26 8.666 0.537 0.173 1.00 0.00 O ATOM 313 NE2 GLN A 26 9.158 -1.418 1.029 1.00 0.00 N ATOM 0 H GLN A 26 3.800 -2.353 0.267 1.00 0.00 H new ATOM 0 HA GLN A 26 6.076 -2.399 2.216 1.00 0.00 H new ATOM 0 HB2 GLN A 26 7.189 -3.158 0.450 1.00 0.00 H new ATOM 0 HB3 GLN A 26 5.858 -2.858 -0.649 1.00 0.00 H new ATOM 0 HG2 GLN A 26 7.730 -1.693 -1.496 1.00 0.00 H new ATOM 0 HG3 GLN A 26 6.622 -0.488 -0.872 1.00 0.00 H new ATOM 0 HE21 GLN A 26 8.977 -2.421 1.080 1.00 0.00 H new ATOM 0 HE22 GLN A 26 9.894 -1.003 1.600 1.00 0.00 H new ATOM 322 N VAL A 27 6.434 0.155 2.179 1.00 0.00 N ATOM 323 CA VAL A 27 6.358 1.550 2.673 1.00 0.00 C ATOM 324 C VAL A 27 7.578 2.450 2.330 1.00 0.00 C ATOM 325 O VAL A 27 8.624 2.374 2.962 1.00 0.00 O ATOM 326 CB VAL A 27 6.000 1.537 4.178 1.00 0.00 C ATOM 327 CG1 VAL A 27 7.060 0.860 5.068 1.00 0.00 C ATOM 328 CG2 VAL A 27 5.703 2.948 4.717 1.00 0.00 C ATOM 0 H VAL A 27 7.363 -0.254 2.277 1.00 0.00 H new ATOM 0 HA VAL A 27 5.558 2.041 2.119 1.00 0.00 H new ATOM 0 HB VAL A 27 5.095 0.932 4.234 1.00 0.00 H new ATOM 0 HG11 VAL A 27 6.736 0.892 6.108 1.00 0.00 H new ATOM 0 HG12 VAL A 27 7.186 -0.177 4.758 1.00 0.00 H new ATOM 0 HG13 VAL A 27 8.009 1.386 4.968 1.00 0.00 H new ATOM 0 HG21 VAL A 27 5.457 2.888 5.777 1.00 0.00 H new ATOM 0 HG22 VAL A 27 6.580 3.581 4.583 1.00 0.00 H new ATOM 0 HG23 VAL A 27 4.861 3.376 4.173 1.00 0.00 H new ATOM 338 N LEU A 28 7.416 3.356 1.353 1.00 0.00 N ATOM 339 CA LEU A 28 8.426 4.331 0.892 1.00 0.00 C ATOM 340 C LEU A 28 8.934 5.275 2.015 1.00 0.00 C ATOM 341 O LEU A 28 10.102 5.270 2.389 1.00 0.00 O ATOM 342 CB LEU A 28 7.817 5.163 -0.261 1.00 0.00 C ATOM 343 CG LEU A 28 7.823 4.478 -1.642 1.00 0.00 C ATOM 344 CD1 LEU A 28 6.979 3.197 -1.685 1.00 0.00 C ATOM 345 CD2 LEU A 28 7.292 5.473 -2.687 1.00 0.00 C ATOM 0 H LEU A 28 6.539 3.435 0.838 1.00 0.00 H new ATOM 0 HA LEU A 28 9.296 3.767 0.556 1.00 0.00 H new ATOM 0 HB2 LEU A 28 6.788 5.413 -0.002 1.00 0.00 H new ATOM 0 HB3 LEU A 28 8.364 6.103 -0.337 1.00 0.00 H new ATOM 0 HG LEU A 28 8.851 4.185 -1.857 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.025 2.764 -2.684 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.367 2.481 -0.961 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.944 3.435 -1.440 1.00 0.00 H new ATOM 0 HD21 LEU A 28 7.290 5.002 -3.670 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.276 5.769 -2.425 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.932 6.355 -2.708 1.00 0.00 H new ATOM 357 N ASN A 29 8.029 6.114 2.531 1.00 0.00 N ATOM 358 CA ASN A 29 8.174 6.884 3.774 1.00 0.00 C ATOM 359 C ASN A 29 7.040 6.487 4.753 1.00 0.00 C ATOM 360 O ASN A 29 5.932 6.222 4.284 1.00 0.00 O ATOM 361 CB ASN A 29 8.140 8.394 3.461 1.00 0.00 C ATOM 362 CG ASN A 29 9.385 8.865 2.711 1.00 0.00 C ATOM 363 OD1 ASN A 29 10.334 9.355 3.298 1.00 0.00 O ATOM 364 ND2 ASN A 29 9.418 8.765 1.398 1.00 0.00 N ATOM 0 H ASN A 29 7.133 6.283 2.073 1.00 0.00 H new ATOM 0 HA ASN A 29 9.132 6.661 4.243 1.00 0.00 H new ATOM 0 HB2 ASN A 29 7.255 8.618 2.866 1.00 0.00 H new ATOM 0 HB3 ASN A 29 8.048 8.953 4.392 1.00 0.00 H new ATOM 0 HD21 ASN A 29 10.233 9.096 0.882 1.00 0.00 H new ATOM 0 HD22 ASN A 29 8.629 8.356 0.898 1.00 0.00 H new ATOM 371 N PRO A 30 7.279 6.445 6.082 1.00 0.00 N ATOM 372 CA PRO A 30 6.304 6.018 7.095 1.00 0.00 C ATOM 373 C PRO A 30 4.839 6.448 6.853 1.00 0.00 C ATOM 374 O PRO A 30 3.944 5.611 6.775 1.00 0.00 O ATOM 375 CB PRO A 30 6.868 6.536 8.424 1.00 0.00 C ATOM 376 CG PRO A 30 8.377 6.430 8.205 1.00 0.00 C ATOM 377 CD PRO A 30 8.553 6.762 6.720 1.00 0.00 C ATOM 0 HA PRO A 30 6.204 4.933 7.070 1.00 0.00 H new ATOM 0 HB2 PRO A 30 6.558 7.562 8.625 1.00 0.00 H new ATOM 0 HB3 PRO A 30 6.537 5.932 9.269 1.00 0.00 H new ATOM 0 HG2 PRO A 30 8.924 7.128 8.839 1.00 0.00 H new ATOM 0 HG3 PRO A 30 8.746 5.431 8.439 1.00 0.00 H new ATOM 0 HD2 PRO A 30 8.807 7.813 6.583 1.00 0.00 H new ATOM 0 HD3 PRO A 30 9.364 6.179 6.283 1.00 0.00 H new ATOM 385 N TYR A 31 4.592 7.753 6.693 1.00 0.00 N ATOM 386 CA TYR A 31 3.286 8.318 6.308 1.00 0.00 C ATOM 387 C TYR A 31 2.911 8.057 4.823 1.00 0.00 C ATOM 388 O TYR A 31 2.715 8.978 4.031 1.00 0.00 O ATOM 389 CB TYR A 31 3.259 9.802 6.715 1.00 0.00 C ATOM 390 CG TYR A 31 3.285 10.006 8.224 1.00 0.00 C ATOM 391 CD1 TYR A 31 2.117 9.743 8.976 1.00 0.00 C ATOM 392 CD2 TYR A 31 4.497 10.294 8.894 1.00 0.00 C ATOM 393 CE1 TYR A 31 2.158 9.771 10.385 1.00 0.00 C ATOM 394 CE2 TYR A 31 4.532 10.327 10.304 1.00 0.00 C ATOM 395 CZ TYR A 31 3.364 10.067 11.044 1.00 0.00 C ATOM 396 OH TYR A 31 3.397 10.102 12.400 1.00 0.00 O ATOM 0 H TYR A 31 5.309 8.465 6.830 1.00 0.00 H new ATOM 0 HA TYR A 31 2.496 7.798 6.850 1.00 0.00 H new ATOM 0 HB2 TYR A 31 4.114 10.311 6.270 1.00 0.00 H new ATOM 0 HB3 TYR A 31 2.363 10.269 6.306 1.00 0.00 H new ATOM 0 HD1 TYR A 31 1.190 9.520 8.469 1.00 0.00 H new ATOM 0 HD2 TYR A 31 5.395 10.489 8.327 1.00 0.00 H new ATOM 0 HE1 TYR A 31 1.265 9.566 10.957 1.00 0.00 H new ATOM 0 HE2 TYR A 31 5.456 10.552 10.816 1.00 0.00 H new ATOM 0 HH TYR A 31 4.304 10.320 12.700 1.00 0.00 H new ATOM 406 N TYR A 32 2.798 6.774 4.467 1.00 0.00 N ATOM 407 CA TYR A 32 2.441 6.225 3.152 1.00 0.00 C ATOM 408 C TYR A 32 2.258 4.687 3.238 1.00 0.00 C ATOM 409 O TYR A 32 2.433 4.090 4.297 1.00 0.00 O ATOM 410 CB TYR A 32 3.507 6.610 2.093 1.00 0.00 C ATOM 411 CG TYR A 32 2.967 6.651 0.671 1.00 0.00 C ATOM 412 CD1 TYR A 32 2.061 7.674 0.315 1.00 0.00 C ATOM 413 CD2 TYR A 32 3.178 5.570 -0.217 1.00 0.00 C ATOM 414 CE1 TYR A 32 1.305 7.572 -0.872 1.00 0.00 C ATOM 415 CE2 TYR A 32 2.380 5.442 -1.375 1.00 0.00 C ATOM 416 CZ TYR A 32 1.446 6.444 -1.698 1.00 0.00 C ATOM 417 OH TYR A 32 0.663 6.306 -2.799 1.00 0.00 O ATOM 0 H TYR A 32 2.967 6.031 5.145 1.00 0.00 H new ATOM 0 HA TYR A 32 1.491 6.657 2.839 1.00 0.00 H new ATOM 0 HB2 TYR A 32 3.920 7.587 2.344 1.00 0.00 H new ATOM 0 HB3 TYR A 32 4.328 5.895 2.140 1.00 0.00 H new ATOM 0 HD1 TYR A 32 1.946 8.537 0.953 1.00 0.00 H new ATOM 0 HD2 TYR A 32 3.949 4.843 -0.009 1.00 0.00 H new ATOM 0 HE1 TYR A 32 0.619 8.360 -1.145 1.00 0.00 H new ATOM 0 HE2 TYR A 32 2.486 4.576 -2.012 1.00 0.00 H new ATOM 0 HH TYR A 32 0.890 5.471 -3.259 1.00 0.00 H new ATOM 427 N SER A 33 1.911 4.031 2.125 1.00 0.00 N ATOM 428 CA SER A 33 2.162 2.593 1.879 1.00 0.00 C ATOM 429 C SER A 33 1.773 2.151 0.445 1.00 0.00 C ATOM 430 O SER A 33 0.681 2.466 -0.033 1.00 0.00 O ATOM 431 CB SER A 33 1.509 1.685 2.938 1.00 0.00 C ATOM 432 OG SER A 33 1.709 0.332 2.584 1.00 0.00 O ATOM 0 H SER A 33 1.436 4.490 1.347 1.00 0.00 H new ATOM 0 HA SER A 33 3.241 2.469 1.970 1.00 0.00 H new ATOM 0 HB2 SER A 33 1.941 1.883 3.919 1.00 0.00 H new ATOM 0 HB3 SER A 33 0.443 1.900 3.010 1.00 0.00 H new ATOM 0 HG SER A 33 2.607 0.222 2.206 1.00 0.00 H new ATOM 438 N GLN A 34 2.684 1.464 -0.251 1.00 0.00 N ATOM 439 CA GLN A 34 2.624 1.067 -1.668 1.00 0.00 C ATOM 440 C GLN A 34 2.727 -0.472 -1.847 1.00 0.00 C ATOM 441 O GLN A 34 3.455 -1.138 -1.113 1.00 0.00 O ATOM 442 CB GLN A 34 3.753 1.815 -2.404 1.00 0.00 C ATOM 443 CG GLN A 34 3.510 2.005 -3.913 1.00 0.00 C ATOM 444 CD GLN A 34 4.531 2.958 -4.533 1.00 0.00 C ATOM 445 OE1 GLN A 34 5.508 2.566 -5.142 1.00 0.00 O ATOM 446 NE2 GLN A 34 4.360 4.257 -4.376 1.00 0.00 N ATOM 0 H GLN A 34 3.547 1.146 0.190 1.00 0.00 H new ATOM 0 HA GLN A 34 1.658 1.339 -2.093 1.00 0.00 H new ATOM 0 HB2 GLN A 34 3.885 2.794 -1.943 1.00 0.00 H new ATOM 0 HB3 GLN A 34 4.686 1.269 -2.264 1.00 0.00 H new ATOM 0 HG2 GLN A 34 3.562 1.039 -4.415 1.00 0.00 H new ATOM 0 HG3 GLN A 34 2.504 2.394 -4.074 1.00 0.00 H new ATOM 0 HE21 GLN A 34 3.547 4.607 -3.868 1.00 0.00 H new ATOM 0 HE22 GLN A 34 5.041 4.911 -4.762 1.00 0.00 H new ATOM 455 N CYS A 35 1.983 -1.047 -2.795 1.00 0.00 N ATOM 456 CA CYS A 35 1.910 -2.500 -3.029 1.00 0.00 C ATOM 457 C CYS A 35 2.972 -2.971 -4.062 1.00 0.00 C ATOM 458 O CYS A 35 2.834 -2.664 -5.249 1.00 0.00 O ATOM 459 CB CYS A 35 0.463 -2.815 -3.441 1.00 0.00 C ATOM 460 SG CYS A 35 -0.003 -4.561 -3.524 1.00 0.00 S ATOM 0 H CYS A 35 1.401 -0.509 -3.437 1.00 0.00 H new ATOM 0 HA CYS A 35 2.154 -3.059 -2.125 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -0.206 -2.319 -2.738 1.00 0.00 H new ATOM 0 HB3 CYS A 35 0.284 -2.369 -4.420 1.00 0.00 H new ATOM 465 N LEU A 36 4.055 -3.622 -3.604 1.00 0.00 N ATOM 466 CA LEU A 36 5.215 -4.057 -4.415 1.00 0.00 C ATOM 467 C LEU A 36 5.526 -5.575 -4.315 1.00 0.00 C ATOM 468 O LEU A 36 6.445 -5.963 -3.554 1.00 0.00 O ATOM 469 CB LEU A 36 6.457 -3.176 -4.129 1.00 0.00 C ATOM 470 CG LEU A 36 6.600 -1.949 -5.058 1.00 0.00 C ATOM 471 CD1 LEU A 36 5.708 -0.779 -4.628 1.00 0.00 C ATOM 472 CD2 LEU A 36 8.058 -1.462 -5.107 1.00 0.00 C ATOM 473 OXT LEU A 36 4.852 -6.356 -5.018 1.00 0.00 O ATOM 0 H LEU A 36 4.154 -3.872 -2.620 1.00 0.00 H new ATOM 0 HA LEU A 36 4.929 -3.906 -5.456 1.00 0.00 H new ATOM 0 HB2 LEU A 36 6.412 -2.831 -3.096 1.00 0.00 H new ATOM 0 HB3 LEU A 36 7.352 -3.791 -4.220 1.00 0.00 H new ATOM 0 HG LEU A 36 6.282 -2.282 -6.046 1.00 0.00 H new ATOM 0 HD11 LEU A 36 5.848 0.056 -5.314 1.00 0.00 H new ATOM 0 HD12 LEU A 36 4.664 -1.092 -4.645 1.00 0.00 H new ATOM 0 HD13 LEU A 36 5.977 -0.468 -3.619 1.00 0.00 H new ATOM 0 HD21 LEU A 36 8.131 -0.598 -5.768 1.00 0.00 H new ATOM 0 HD22 LEU A 36 8.382 -1.181 -4.105 1.00 0.00 H new ATOM 0 HD23 LEU A 36 8.696 -2.261 -5.483 1.00 0.00 H new