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= -0.685 K(o=-0.69,f=-1.4) USER MOD Set 1.2: A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= -0.22 USER MOD Single : A 23 THR OG1 : rot 180:sc= -0.0147 USER MOD Single : A 24 THR OG1 : rot -132:sc= 1.16 USER MOD Single : A 26 GLN : amide:sc= -0.711 X(o=-0.71,f=-0.87) USER MOD Single : A 29 ASN : amide:sc= 0.0359 K(o=0.036,f=-2.5) 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 -132:sc= 1.34 USER MOD Single : A 34 GLN : amide:sc= 0.522 K(o=0.52,f=-5.2!) USER MOD ----------------------------------------------------------------- ATOM 72 N GLY A 6 -1.841 -4.291 -4.589 1.00 0.00 N ATOM 73 CA GLY A 6 -2.092 -2.935 -4.084 1.00 0.00 C ATOM 74 C GLY A 6 -2.331 -2.696 -2.580 1.00 0.00 C ATOM 75 O GLY A 6 -3.016 -3.465 -1.910 1.00 0.00 O ATOM 0 HA2 GLY A 6 -1.242 -2.319 -4.377 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -2.963 -2.549 -4.614 1.00 0.00 H new ATOM 79 N GLN A 7 -1.833 -1.546 -2.106 1.00 0.00 N ATOM 80 CA GLN A 7 -2.023 -0.878 -0.813 1.00 0.00 C ATOM 81 C GLN A 7 -2.899 -1.576 0.256 1.00 0.00 C ATOM 82 O GLN A 7 -4.106 -1.356 0.325 1.00 0.00 O ATOM 83 CB GLN A 7 -2.474 0.574 -1.088 1.00 0.00 C ATOM 84 CG GLN A 7 -2.564 1.413 0.206 1.00 0.00 C ATOM 85 CD GLN A 7 -2.824 2.899 -0.021 1.00 0.00 C ATOM 86 OE1 GLN A 7 -2.475 3.475 -1.038 1.00 0.00 O ATOM 87 NE2 GLN A 7 -3.457 3.565 0.923 1.00 0.00 N ATOM 0 H GLN A 7 -1.209 -0.994 -2.695 1.00 0.00 H new ATOM 0 HA GLN A 7 -1.051 -0.923 -0.321 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -1.773 1.046 -1.777 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -3.446 0.563 -1.580 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -3.360 1.009 0.831 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -1.633 1.301 0.762 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -3.751 3.087 1.775 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -3.654 4.559 0.802 1.00 0.00 H new ATOM 96 N CYS A 8 -2.251 -2.250 1.211 1.00 0.00 N ATOM 97 CA CYS A 8 -2.773 -2.502 2.564 1.00 0.00 C ATOM 98 C CYS A 8 -3.410 -1.260 3.264 1.00 0.00 C ATOM 99 O CYS A 8 -4.508 -1.333 3.813 1.00 0.00 O ATOM 100 CB CYS A 8 -1.619 -3.086 3.405 1.00 0.00 C ATOM 101 SG CYS A 8 -0.166 -2.022 3.515 1.00 0.00 S ATOM 0 H CYS A 8 -1.323 -2.648 1.063 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.602 -3.204 2.475 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.985 -3.287 4.412 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.322 -4.043 2.977 1.00 0.00 H new ATOM 106 N GLY A 9 -2.698 -0.126 3.272 1.00 0.00 N ATOM 107 CA GLY A 9 -2.903 1.021 4.172 1.00 0.00 C ATOM 108 C GLY A 9 -1.660 1.329 5.042 1.00 0.00 C ATOM 109 O GLY A 9 -0.955 0.423 5.479 1.00 0.00 O ATOM 0 H GLY A 9 -1.927 0.026 2.622 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.154 1.901 3.580 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.755 0.820 4.822 1.00 0.00 H new ATOM 113 N GLY A 10 -1.357 2.612 5.262 1.00 0.00 N ATOM 114 CA GLY A 10 -0.236 3.092 6.098 1.00 0.00 C ATOM 115 C GLY A 10 -0.672 4.134 7.145 1.00 0.00 C ATOM 116 O GLY A 10 -1.853 4.236 7.477 1.00 0.00 O ATOM 0 H GLY A 10 -1.898 3.374 4.854 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.221 2.243 6.606 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.529 3.528 5.455 1.00 0.00 H new ATOM 120 N ILE A 11 0.248 4.964 7.658 1.00 0.00 N ATOM 121 CA ILE A 11 -0.156 6.087 8.526 1.00 0.00 C ATOM 122 C ILE A 11 -0.978 7.133 7.725 1.00 0.00 C ATOM 123 O ILE A 11 -0.675 7.423 6.569 1.00 0.00 O ATOM 124 CB ILE A 11 1.057 6.708 9.257 1.00 0.00 C ATOM 125 CG1 ILE A 11 1.874 5.629 10.006 1.00 0.00 C ATOM 126 CG2 ILE A 11 0.554 7.766 10.260 1.00 0.00 C ATOM 127 CD1 ILE A 11 3.190 6.154 10.593 1.00 0.00 C ATOM 0 H ILE A 11 1.252 4.886 7.495 1.00 0.00 H new ATOM 0 HA ILE A 11 -0.810 5.698 9.307 1.00 0.00 H new ATOM 0 HB ILE A 11 1.709 7.170 8.516 1.00 0.00 H new ATOM 0 HG12 ILE A 11 1.265 5.218 10.811 1.00 0.00 H new ATOM 0 HG13 ILE A 11 2.092 4.810 9.321 1.00 0.00 H new ATOM 0 HG21 ILE A 11 1.404 8.208 10.779 1.00 0.00 H new ATOM 0 HG22 ILE A 11 0.010 8.545 9.725 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -0.109 7.294 10.985 1.00 0.00 H new ATOM 0 HD11 ILE A 11 3.710 5.343 11.104 1.00 0.00 H new ATOM 0 HD12 ILE A 11 3.819 6.539 9.790 1.00 0.00 H new ATOM 0 HD13 ILE A 11 2.978 6.953 11.303 1.00 0.00 H new ATOM 139 N GLY A 12 -2.062 7.677 8.292 1.00 0.00 N ATOM 140 CA GLY A 12 -2.971 8.597 7.582 1.00 0.00 C ATOM 141 C GLY A 12 -3.899 7.880 6.574 1.00 0.00 C ATOM 142 O GLY A 12 -5.121 7.870 6.726 1.00 0.00 O ATOM 0 H GLY A 12 -2.337 7.494 9.257 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.581 9.130 8.312 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.380 9.345 7.053 1.00 0.00 H new ATOM 146 N TYR A 13 -3.309 7.222 5.571 1.00 0.00 N ATOM 147 CA TYR A 13 -3.967 6.277 4.656 1.00 0.00 C ATOM 148 C TYR A 13 -4.485 4.992 5.355 1.00 0.00 C ATOM 149 O TYR A 13 -3.971 3.888 5.150 1.00 0.00 O ATOM 150 CB TYR A 13 -2.987 5.940 3.517 1.00 0.00 C ATOM 151 CG TYR A 13 -2.789 6.938 2.386 1.00 0.00 C ATOM 152 CD1 TYR A 13 -3.571 8.113 2.250 1.00 0.00 C ATOM 153 CD2 TYR A 13 -1.965 6.529 1.316 1.00 0.00 C ATOM 154 CE1 TYR A 13 -3.514 8.865 1.057 1.00 0.00 C ATOM 155 CE2 TYR A 13 -2.026 7.207 0.085 1.00 0.00 C ATOM 156 CZ TYR A 13 -2.748 8.405 -0.026 1.00 0.00 C ATOM 157 OH TYR A 13 -2.702 9.110 -1.186 1.00 0.00 O ATOM 0 H TYR A 13 -2.317 7.337 5.364 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.861 6.759 4.259 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.011 5.757 3.967 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.313 5.000 3.071 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.210 8.433 3.060 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.288 5.697 1.442 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -4.059 9.794 0.977 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.516 6.804 -0.777 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.124 8.647 -1.828 1.00 0.00 H new ATOM 167 N SER A 14 -5.553 5.140 6.144 1.00 0.00 N ATOM 168 CA SER A 14 -6.294 4.050 6.794 1.00 0.00 C ATOM 169 C SER A 14 -7.078 3.175 5.783 1.00 0.00 C ATOM 170 O SER A 14 -8.301 3.254 5.676 1.00 0.00 O ATOM 171 CB SER A 14 -7.198 4.649 7.882 1.00 0.00 C ATOM 172 OG SER A 14 -7.739 3.617 8.689 1.00 0.00 O ATOM 0 H SER A 14 -5.942 6.058 6.357 1.00 0.00 H new ATOM 0 HA SER A 14 -5.583 3.367 7.259 1.00 0.00 H new ATOM 0 HB2 SER A 14 -6.627 5.342 8.499 1.00 0.00 H new ATOM 0 HB3 SER A 14 -8.003 5.221 7.422 1.00 0.00 H new ATOM 0 HG SER A 14 -8.312 4.009 9.380 1.00 0.00 H new ATOM 178 N GLY A 15 -6.352 2.359 5.007 1.00 0.00 N ATOM 179 CA GLY A 15 -6.881 1.365 4.055 1.00 0.00 C ATOM 180 C GLY A 15 -6.481 1.563 2.566 1.00 0.00 C ATOM 181 O GLY A 15 -5.608 2.379 2.252 1.00 0.00 O ATOM 0 H GLY A 15 -5.332 2.372 5.024 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -6.548 0.376 4.371 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -7.969 1.371 4.122 1.00 0.00 H new ATOM 185 N PRO A 16 -7.097 0.802 1.635 1.00 0.00 N ATOM 186 CA PRO A 16 -6.696 0.737 0.221 1.00 0.00 C ATOM 187 C PRO A 16 -6.971 1.991 -0.658 1.00 0.00 C ATOM 188 O PRO A 16 -7.851 1.966 -1.515 1.00 0.00 O ATOM 189 CB PRO A 16 -7.389 -0.532 -0.327 1.00 0.00 C ATOM 190 CG PRO A 16 -7.655 -1.384 0.909 1.00 0.00 C ATOM 191 CD PRO A 16 -7.989 -0.316 1.940 1.00 0.00 C ATOM 0 HA PRO A 16 -5.608 0.701 0.170 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -8.315 -0.286 -0.846 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -6.753 -1.055 -1.041 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -8.479 -2.082 0.758 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -6.785 -1.975 1.196 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -9.035 -0.016 1.872 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -7.828 -0.683 2.954 1.00 0.00 H new ATOM 199 N THR A 17 -6.166 3.063 -0.577 1.00 0.00 N ATOM 200 CA THR A 17 -6.123 4.157 -1.596 1.00 0.00 C ATOM 201 C THR A 17 -5.485 3.698 -2.937 1.00 0.00 C ATOM 202 O THR A 17 -4.461 4.215 -3.382 1.00 0.00 O ATOM 203 CB THR A 17 -5.407 5.424 -1.062 1.00 0.00 C ATOM 204 OG1 THR A 17 -5.750 5.670 0.287 1.00 0.00 O ATOM 205 CG2 THR A 17 -5.814 6.668 -1.862 1.00 0.00 C ATOM 0 H THR A 17 -5.518 3.208 0.197 1.00 0.00 H new ATOM 0 HA THR A 17 -7.163 4.415 -1.797 1.00 0.00 H new ATOM 0 HB THR A 17 -4.337 5.239 -1.159 1.00 0.00 H new ATOM 0 HG1 THR A 17 -5.285 6.473 0.602 1.00 0.00 H new ATOM 0 HG21 THR A 17 -5.296 7.541 -1.465 1.00 0.00 H new ATOM 0 HG22 THR A 17 -5.545 6.531 -2.909 1.00 0.00 H new ATOM 0 HG23 THR A 17 -6.891 6.817 -1.781 1.00 0.00 H new ATOM 213 N VAL A 18 -6.052 2.647 -3.537 1.00 0.00 N ATOM 214 CA VAL A 18 -5.293 1.555 -4.175 1.00 0.00 C ATOM 215 C VAL A 18 -5.123 1.592 -5.715 1.00 0.00 C ATOM 216 O VAL A 18 -5.857 2.257 -6.441 1.00 0.00 O ATOM 217 CB VAL A 18 -5.916 0.232 -3.669 1.00 0.00 C ATOM 218 CG1 VAL A 18 -7.323 -0.041 -4.227 1.00 0.00 C ATOM 219 CG2 VAL A 18 -5.041 -0.996 -3.924 1.00 0.00 C ATOM 0 H VAL A 18 -7.063 2.525 -3.597 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.252 1.672 -3.873 1.00 0.00 H new ATOM 0 HB VAL A 18 -5.991 0.390 -2.593 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -7.696 -0.985 -3.829 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -7.994 0.767 -3.934 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -7.278 -0.099 -5.315 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -5.542 -1.886 -3.543 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.872 -1.106 -4.995 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.084 -0.873 -3.416 1.00 0.00 H new ATOM 229 N CYS A 19 -4.134 0.829 -6.208 1.00 0.00 N ATOM 230 CA CYS A 19 -3.969 0.432 -7.615 1.00 0.00 C ATOM 231 C CYS A 19 -4.956 -0.717 -8.000 1.00 0.00 C ATOM 232 O CYS A 19 -6.119 -0.714 -7.605 1.00 0.00 O ATOM 233 CB CYS A 19 -2.473 0.094 -7.821 1.00 0.00 C ATOM 234 SG CYS A 19 -1.930 -1.408 -6.957 1.00 0.00 S ATOM 0 H CYS A 19 -3.396 0.456 -5.611 1.00 0.00 H new ATOM 0 HA CYS A 19 -4.233 1.240 -8.297 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.281 -0.023 -8.888 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.870 0.936 -7.479 1.00 0.00 H new ATOM 239 N ALA A 20 -4.503 -1.759 -8.712 1.00 0.00 N ATOM 240 CA ALA A 20 -5.152 -3.080 -8.674 1.00 0.00 C ATOM 241 C ALA A 20 -5.024 -3.770 -7.285 1.00 0.00 C ATOM 242 O ALA A 20 -4.176 -3.410 -6.475 1.00 0.00 O ATOM 243 CB ALA A 20 -4.550 -3.934 -9.798 1.00 0.00 C ATOM 0 H ALA A 20 -3.688 -1.713 -9.323 1.00 0.00 H new ATOM 0 HA ALA A 20 -6.224 -2.960 -8.831 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -5.013 -4.921 -9.793 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -4.732 -3.452 -10.759 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -3.476 -4.037 -9.641 1.00 0.00 H new ATOM 249 N SER A 21 -5.863 -4.769 -6.988 1.00 0.00 N ATOM 250 CA SER A 21 -5.874 -5.463 -5.678 1.00 0.00 C ATOM 251 C SER A 21 -4.575 -6.258 -5.346 1.00 0.00 C ATOM 252 O SER A 21 -3.619 -6.249 -6.119 1.00 0.00 O ATOM 253 CB SER A 21 -7.131 -6.349 -5.611 1.00 0.00 C ATOM 254 OG SER A 21 -7.243 -6.968 -4.339 1.00 0.00 O ATOM 0 H SER A 21 -6.558 -5.126 -7.644 1.00 0.00 H new ATOM 0 HA SER A 21 -5.904 -4.699 -4.902 1.00 0.00 H new ATOM 0 HB2 SER A 21 -8.018 -5.746 -5.806 1.00 0.00 H new ATOM 0 HB3 SER A 21 -7.086 -7.111 -6.389 1.00 0.00 H new ATOM 0 HG SER A 21 -8.049 -7.525 -4.316 1.00 0.00 H new ATOM 260 N GLY A 22 -4.542 -6.996 -4.230 1.00 0.00 N ATOM 261 CA GLY A 22 -3.533 -8.025 -3.903 1.00 0.00 C ATOM 262 C GLY A 22 -2.962 -7.982 -2.471 1.00 0.00 C ATOM 263 O GLY A 22 -2.769 -9.029 -1.858 1.00 0.00 O ATOM 0 H GLY A 22 -5.244 -6.893 -3.497 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -3.978 -9.007 -4.066 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -2.705 -7.930 -4.606 1.00 0.00 H new ATOM 267 N THR A 23 -2.662 -6.788 -1.948 1.00 0.00 N ATOM 268 CA THR A 23 -2.378 -6.552 -0.517 1.00 0.00 C ATOM 269 C THR A 23 -0.949 -6.927 -0.040 1.00 0.00 C ATOM 270 O THR A 23 -0.793 -7.586 0.988 1.00 0.00 O ATOM 271 CB THR A 23 -3.477 -7.186 0.386 1.00 0.00 C ATOM 272 OG1 THR A 23 -4.768 -7.059 -0.190 1.00 0.00 O ATOM 273 CG2 THR A 23 -3.585 -6.513 1.758 1.00 0.00 C ATOM 0 H THR A 23 -2.607 -5.940 -2.512 1.00 0.00 H new ATOM 0 HA THR A 23 -2.408 -5.468 -0.408 1.00 0.00 H new ATOM 0 HB THR A 23 -3.172 -8.228 0.486 1.00 0.00 H new ATOM 0 HG1 THR A 23 -5.432 -7.469 0.402 1.00 0.00 H new ATOM 0 HG21 THR A 23 -4.368 -6.999 2.341 1.00 0.00 H new ATOM 0 HG22 THR A 23 -2.634 -6.602 2.283 1.00 0.00 H new ATOM 0 HG23 THR A 23 -3.831 -5.459 1.628 1.00 0.00 H new ATOM 281 N THR A 24 0.116 -6.457 -0.706 1.00 0.00 N ATOM 282 CA THR A 24 1.446 -6.285 -0.069 1.00 0.00 C ATOM 283 C THR A 24 1.499 -5.024 0.826 1.00 0.00 C ATOM 284 O THR A 24 0.581 -4.199 0.840 1.00 0.00 O ATOM 285 CB THR A 24 2.600 -6.276 -1.097 1.00 0.00 C ATOM 286 OG1 THR A 24 2.312 -5.389 -2.154 1.00 0.00 O ATOM 287 CG2 THR A 24 2.912 -7.683 -1.624 1.00 0.00 C ATOM 0 H THR A 24 0.090 -6.186 -1.689 1.00 0.00 H new ATOM 0 HA THR A 24 1.588 -7.157 0.569 1.00 0.00 H new ATOM 0 HB THR A 24 3.495 -5.925 -0.584 1.00 0.00 H new ATOM 0 HG1 THR A 24 2.485 -5.833 -3.010 1.00 0.00 H new ATOM 0 HG21 THR A 24 3.729 -7.629 -2.343 1.00 0.00 H new ATOM 0 HG22 THR A 24 3.202 -8.327 -0.793 1.00 0.00 H new ATOM 0 HG23 THR A 24 2.027 -8.094 -2.110 1.00 0.00 H new ATOM 295 N CYS A 25 2.561 -4.889 1.635 1.00 0.00 N ATOM 296 CA CYS A 25 2.703 -3.819 2.635 1.00 0.00 C ATOM 297 C CYS A 25 4.176 -3.364 2.840 1.00 0.00 C ATOM 298 O CYS A 25 5.100 -4.169 2.710 1.00 0.00 O ATOM 299 CB CYS A 25 1.981 -4.256 3.928 1.00 0.00 C ATOM 300 SG CYS A 25 1.216 -2.933 4.891 1.00 0.00 S ATOM 0 H CYS A 25 3.356 -5.528 1.613 1.00 0.00 H new ATOM 0 HA CYS A 25 2.220 -2.913 2.269 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.209 -4.979 3.663 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.699 -4.774 4.564 1.00 0.00 H new ATOM 305 N GLN A 26 4.411 -2.061 3.047 1.00 0.00 N ATOM 306 CA GLN A 26 5.661 -1.373 2.670 1.00 0.00 C ATOM 307 C GLN A 26 5.803 0.053 3.270 1.00 0.00 C ATOM 308 O GLN A 26 4.886 0.575 3.897 1.00 0.00 O ATOM 309 CB GLN A 26 5.654 -1.336 1.122 1.00 0.00 C ATOM 310 CG GLN A 26 6.852 -0.714 0.375 1.00 0.00 C ATOM 311 CD GLN A 26 8.225 -1.229 0.797 1.00 0.00 C ATOM 312 OE1 GLN A 26 9.178 -0.479 0.907 1.00 0.00 O ATOM 313 NE2 GLN A 26 8.369 -2.504 1.084 1.00 0.00 N ATOM 0 H GLN A 26 3.730 -1.443 3.488 1.00 0.00 H new ATOM 0 HA GLN A 26 6.519 -1.910 3.074 1.00 0.00 H new ATOM 0 HB2 GLN A 26 5.546 -2.362 0.771 1.00 0.00 H new ATOM 0 HB3 GLN A 26 4.759 -0.797 0.811 1.00 0.00 H new ATOM 0 HG2 GLN A 26 6.727 -0.896 -0.692 1.00 0.00 H new ATOM 0 HG3 GLN A 26 6.828 0.366 0.520 1.00 0.00 H new ATOM 0 HE21 GLN A 26 7.576 -3.140 0.995 1.00 0.00 H new ATOM 0 HE22 GLN A 26 9.273 -2.858 1.396 1.00 0.00 H new ATOM 322 N VAL A 27 6.939 0.720 3.030 1.00 0.00 N ATOM 323 CA VAL A 27 7.161 2.151 3.289 1.00 0.00 C ATOM 324 C VAL A 27 7.872 2.877 2.114 1.00 0.00 C ATOM 325 O VAL A 27 9.086 2.789 1.968 1.00 0.00 O ATOM 326 CB VAL A 27 7.891 2.318 4.643 1.00 0.00 C ATOM 327 CG1 VAL A 27 9.182 1.492 4.800 1.00 0.00 C ATOM 328 CG2 VAL A 27 8.201 3.793 4.930 1.00 0.00 C ATOM 0 H VAL A 27 7.760 0.262 2.635 1.00 0.00 H new ATOM 0 HA VAL A 27 6.192 2.646 3.360 1.00 0.00 H new ATOM 0 HB VAL A 27 7.184 1.923 5.372 1.00 0.00 H new ATOM 0 HG11 VAL A 27 9.617 1.679 5.782 1.00 0.00 H new ATOM 0 HG12 VAL A 27 8.950 0.432 4.703 1.00 0.00 H new ATOM 0 HG13 VAL A 27 9.894 1.780 4.027 1.00 0.00 H new ATOM 0 HG21 VAL A 27 8.714 3.877 5.888 1.00 0.00 H new ATOM 0 HG22 VAL A 27 8.839 4.191 4.141 1.00 0.00 H new ATOM 0 HG23 VAL A 27 7.271 4.360 4.965 1.00 0.00 H new ATOM 338 N LEU A 28 7.136 3.637 1.288 1.00 0.00 N ATOM 339 CA LEU A 28 7.733 4.637 0.374 1.00 0.00 C ATOM 340 C LEU A 28 8.107 5.918 1.162 1.00 0.00 C ATOM 341 O LEU A 28 9.272 6.276 1.317 1.00 0.00 O ATOM 342 CB LEU A 28 6.774 4.936 -0.803 1.00 0.00 C ATOM 343 CG LEU A 28 6.947 3.965 -1.987 1.00 0.00 C ATOM 344 CD1 LEU A 28 6.674 2.505 -1.599 1.00 0.00 C ATOM 345 CD2 LEU A 28 6.030 4.381 -3.145 1.00 0.00 C ATOM 0 H LEU A 28 6.119 3.581 1.231 1.00 0.00 H new ATOM 0 HA LEU A 28 8.650 4.233 -0.055 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.745 4.885 -0.447 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.941 5.956 -1.150 1.00 0.00 H new ATOM 0 HG LEU A 28 7.989 4.024 -2.300 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.811 1.865 -2.471 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.367 2.201 -0.814 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.651 2.410 -1.236 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.159 3.689 -3.978 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.992 4.360 -2.813 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.287 5.390 -3.468 1.00 0.00 H new ATOM 357 N ASN A 29 7.090 6.558 1.742 1.00 0.00 N ATOM 358 CA ASN A 29 7.161 7.394 2.950 1.00 0.00 C ATOM 359 C ASN A 29 6.327 6.735 4.085 1.00 0.00 C ATOM 360 O ASN A 29 5.475 5.895 3.794 1.00 0.00 O ATOM 361 CB ASN A 29 6.741 8.836 2.585 1.00 0.00 C ATOM 362 CG ASN A 29 5.365 8.954 1.928 1.00 0.00 C ATOM 363 OD1 ASN A 29 5.102 8.397 0.878 1.00 0.00 O ATOM 364 ND2 ASN A 29 4.450 9.706 2.509 1.00 0.00 N ATOM 0 H ASN A 29 6.144 6.507 1.365 1.00 0.00 H new ATOM 0 HA ASN A 29 8.177 7.464 3.339 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.749 9.443 3.491 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.487 9.258 1.912 1.00 0.00 H new ATOM 0 HD21 ASN A 29 3.532 9.816 2.078 1.00 0.00 H new ATOM 0 HD22 ASN A 29 4.660 10.177 3.389 1.00 0.00 H new ATOM 371 N PRO A 30 6.527 7.066 5.378 1.00 0.00 N ATOM 372 CA PRO A 30 5.755 6.460 6.479 1.00 0.00 C ATOM 373 C PRO A 30 4.223 6.612 6.335 1.00 0.00 C ATOM 374 O PRO A 30 3.461 5.740 6.749 1.00 0.00 O ATOM 375 CB PRO A 30 6.306 7.080 7.773 1.00 0.00 C ATOM 376 CG PRO A 30 7.083 8.316 7.317 1.00 0.00 C ATOM 377 CD PRO A 30 7.539 7.974 5.899 1.00 0.00 C ATOM 0 HA PRO A 30 5.884 5.378 6.476 1.00 0.00 H new ATOM 0 HB2 PRO A 30 5.501 7.349 8.456 1.00 0.00 H new ATOM 0 HB3 PRO A 30 6.952 6.380 8.303 1.00 0.00 H new ATOM 0 HG2 PRO A 30 6.455 9.207 7.329 1.00 0.00 H new ATOM 0 HG3 PRO A 30 7.932 8.515 7.971 1.00 0.00 H new ATOM 0 HD2 PRO A 30 7.617 8.871 5.284 1.00 0.00 H new ATOM 0 HD3 PRO A 30 8.523 7.505 5.905 1.00 0.00 H new ATOM 385 N TYR A 31 3.771 7.700 5.704 1.00 0.00 N ATOM 386 CA TYR A 31 2.366 7.923 5.326 1.00 0.00 C ATOM 387 C TYR A 31 1.966 7.333 3.945 1.00 0.00 C ATOM 388 O TYR A 31 0.918 7.686 3.406 1.00 0.00 O ATOM 389 CB TYR A 31 2.043 9.424 5.466 1.00 0.00 C ATOM 390 CG TYR A 31 2.461 10.058 6.792 1.00 0.00 C ATOM 391 CD1 TYR A 31 3.768 10.579 6.944 1.00 0.00 C ATOM 392 CD2 TYR A 31 1.559 10.115 7.879 1.00 0.00 C ATOM 393 CE1 TYR A 31 4.169 11.150 8.173 1.00 0.00 C ATOM 394 CE2 TYR A 31 1.962 10.693 9.102 1.00 0.00 C ATOM 395 CZ TYR A 31 3.263 11.205 9.248 1.00 0.00 C ATOM 396 OH TYR A 31 3.650 11.756 10.426 1.00 0.00 O ATOM 0 H TYR A 31 4.383 8.470 5.434 1.00 0.00 H new ATOM 0 HA TYR A 31 1.742 7.357 6.018 1.00 0.00 H new ATOM 0 HB2 TYR A 31 2.532 9.962 4.654 1.00 0.00 H new ATOM 0 HB3 TYR A 31 0.969 9.562 5.338 1.00 0.00 H new ATOM 0 HD1 TYR A 31 4.462 10.540 6.117 1.00 0.00 H new ATOM 0 HD2 TYR A 31 0.561 9.716 7.774 1.00 0.00 H new ATOM 0 HE1 TYR A 31 5.168 11.543 8.287 1.00 0.00 H new ATOM 0 HE2 TYR A 31 1.268 10.742 9.928 1.00 0.00 H new ATOM 0 HH TYR A 31 2.908 11.717 11.065 1.00 0.00 H new ATOM 406 N TYR A 32 2.763 6.417 3.369 1.00 0.00 N ATOM 407 CA TYR A 32 2.410 5.662 2.159 1.00 0.00 C ATOM 408 C TYR A 32 3.121 4.281 2.036 1.00 0.00 C ATOM 409 O TYR A 32 4.254 4.162 1.559 1.00 0.00 O ATOM 410 CB TYR A 32 2.591 6.548 0.906 1.00 0.00 C ATOM 411 CG TYR A 32 1.601 6.363 -0.249 1.00 0.00 C ATOM 412 CD1 TYR A 32 0.979 5.119 -0.515 1.00 0.00 C ATOM 413 CD2 TYR A 32 1.357 7.449 -1.122 1.00 0.00 C ATOM 414 CE1 TYR A 32 0.248 4.930 -1.711 1.00 0.00 C ATOM 415 CE2 TYR A 32 0.593 7.266 -2.295 1.00 0.00 C ATOM 416 CZ TYR A 32 0.063 6.001 -2.601 1.00 0.00 C ATOM 417 OH TYR A 32 -0.654 5.825 -3.738 1.00 0.00 O ATOM 0 H TYR A 32 3.684 6.178 3.738 1.00 0.00 H new ATOM 0 HA TYR A 32 1.355 5.402 2.245 1.00 0.00 H new ATOM 0 HB2 TYR A 32 2.545 7.590 1.223 1.00 0.00 H new ATOM 0 HB3 TYR A 32 3.595 6.377 0.517 1.00 0.00 H new ATOM 0 HD1 TYR A 32 1.063 4.312 0.198 1.00 0.00 H new ATOM 0 HD2 TYR A 32 1.758 8.425 -0.890 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -0.169 3.960 -1.940 1.00 0.00 H new ATOM 0 HE2 TYR A 32 0.416 8.100 -2.958 1.00 0.00 H new ATOM 0 HH TYR A 32 -0.685 6.667 -4.239 1.00 0.00 H new ATOM 427 N SER A 33 2.388 3.221 2.403 1.00 0.00 N ATOM 428 CA SER A 33 2.578 1.844 1.908 1.00 0.00 C ATOM 429 C SER A 33 1.862 1.646 0.555 1.00 0.00 C ATOM 430 O SER A 33 0.665 1.902 0.473 1.00 0.00 O ATOM 431 CB SER A 33 1.997 0.837 2.911 1.00 0.00 C ATOM 432 OG SER A 33 2.216 -0.470 2.401 1.00 0.00 O ATOM 0 H SER A 33 1.622 3.297 3.073 1.00 0.00 H new ATOM 0 HA SER A 33 3.648 1.680 1.784 1.00 0.00 H new ATOM 0 HB2 SER A 33 2.474 0.951 3.884 1.00 0.00 H new ATOM 0 HB3 SER A 33 0.932 1.016 3.056 1.00 0.00 H new ATOM 0 HG SER A 33 1.383 -0.984 2.450 1.00 0.00 H new ATOM 438 N GLN A 34 2.564 1.214 -0.497 1.00 0.00 N ATOM 439 CA GLN A 34 2.085 1.307 -1.892 1.00 0.00 C ATOM 440 C GLN A 34 1.673 -0.048 -2.544 1.00 0.00 C ATOM 441 O GLN A 34 0.816 -0.735 -2.006 1.00 0.00 O ATOM 442 CB GLN A 34 3.108 2.165 -2.662 1.00 0.00 C ATOM 443 CG GLN A 34 2.569 2.772 -3.983 1.00 0.00 C ATOM 444 CD GLN A 34 3.269 2.276 -5.245 1.00 0.00 C ATOM 445 OE1 GLN A 34 3.925 1.250 -5.252 1.00 0.00 O ATOM 446 NE2 GLN A 34 3.130 2.975 -6.352 1.00 0.00 N ATOM 0 H GLN A 34 3.486 0.787 -0.411 1.00 0.00 H new ATOM 0 HA GLN A 34 1.118 1.809 -1.927 1.00 0.00 H new ATOM 0 HB2 GLN A 34 3.445 2.975 -2.015 1.00 0.00 H new ATOM 0 HB3 GLN A 34 3.981 1.553 -2.887 1.00 0.00 H new ATOM 0 HG2 GLN A 34 1.505 2.548 -4.062 1.00 0.00 H new ATOM 0 HG3 GLN A 34 2.664 3.857 -3.934 1.00 0.00 H new ATOM 0 HE21 GLN A 34 2.581 3.834 -6.347 1.00 0.00 H new ATOM 0 HE22 GLN A 34 3.572 2.657 -7.215 1.00 0.00 H new ATOM 455 N CYS A 35 2.187 -0.405 -3.725 1.00 0.00 N ATOM 456 CA CYS A 35 1.631 -1.436 -4.625 1.00 0.00 C ATOM 457 C CYS A 35 2.718 -2.401 -5.177 1.00 0.00 C ATOM 458 O CYS A 35 3.259 -2.149 -6.252 1.00 0.00 O ATOM 459 CB CYS A 35 0.890 -0.658 -5.737 1.00 0.00 C ATOM 460 SG CYS A 35 0.201 -1.600 -7.123 1.00 0.00 S ATOM 0 H CYS A 35 3.031 0.028 -4.099 1.00 0.00 H new ATOM 0 HA CYS A 35 0.949 -2.100 -4.093 1.00 0.00 H new ATOM 0 HB2 CYS A 35 0.074 -0.106 -5.271 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.581 0.079 -6.146 1.00 0.00 H new ATOM 465 N LEU A 36 3.059 -3.465 -4.439 1.00 0.00 N ATOM 466 CA LEU A 36 4.271 -4.285 -4.651 1.00 0.00 C ATOM 467 C LEU A 36 3.953 -5.717 -5.144 1.00 0.00 C ATOM 468 O LEU A 36 4.562 -6.147 -6.155 1.00 0.00 O ATOM 469 CB LEU A 36 5.136 -4.315 -3.365 1.00 0.00 C ATOM 470 CG LEU A 36 5.424 -2.971 -2.650 1.00 0.00 C ATOM 471 CD1 LEU A 36 5.866 -1.853 -3.609 1.00 0.00 C ATOM 472 CD2 LEU A 36 4.275 -2.518 -1.727 1.00 0.00 C ATOM 473 OXT LEU A 36 3.063 -6.357 -4.559 1.00 0.00 O ATOM 0 H LEU A 36 2.490 -3.792 -3.658 1.00 0.00 H new ATOM 0 HA LEU A 36 4.841 -3.809 -5.449 1.00 0.00 H new ATOM 0 HB2 LEU A 36 4.647 -4.976 -2.649 1.00 0.00 H new ATOM 0 HB3 LEU A 36 6.093 -4.771 -3.617 1.00 0.00 H new ATOM 0 HG LEU A 36 6.278 -3.175 -2.004 1.00 0.00 H new ATOM 0 HD11 LEU A 36 6.051 -0.940 -3.043 1.00 0.00 H new ATOM 0 HD12 LEU A 36 6.780 -2.154 -4.122 1.00 0.00 H new ATOM 0 HD13 LEU A 36 5.081 -1.672 -4.343 1.00 0.00 H new ATOM 0 HD21 LEU A 36 4.538 -1.571 -1.256 1.00 0.00 H new ATOM 0 HD22 LEU A 36 3.365 -2.391 -2.314 1.00 0.00 H new ATOM 0 HD23 LEU A 36 4.108 -3.272 -0.957 1.00 0.00 H new