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 180:sc= 0.689 USER MOD Set 1.2: A 34 GLN : amide:sc= 0.541 K(o=1.2,f=-1.6!) USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=-0.38) USER MOD Single : A 13 TYR OH : rot 130:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0.0464 USER MOD Single : A 17 THR OG1 : rot 108:sc= 0.994 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc=-0.000755 USER MOD Single : A 24 THR OG1 : rot 151:sc= 0.907 USER MOD Single : A 26 GLN : amide:sc= -0.98 X(o=-0.98,f=-0.8) 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 -129:sc= 1.16 USER MOD ----------------------------------------------------------------- ATOM 72 N GLY A 6 0.159 1.877 -7.626 1.00 0.00 N ATOM 73 CA GLY A 6 1.394 1.837 -6.830 1.00 0.00 C ATOM 74 C GLY A 6 1.196 1.793 -5.300 1.00 0.00 C ATOM 75 O GLY A 6 1.870 1.042 -4.602 1.00 0.00 O ATOM 0 HA2 GLY A 6 1.971 0.962 -7.130 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.993 2.714 -7.076 1.00 0.00 H new ATOM 79 N GLN A 7 0.304 2.626 -4.754 1.00 0.00 N ATOM 80 CA GLN A 7 -0.012 2.676 -3.317 1.00 0.00 C ATOM 81 C GLN A 7 -0.894 1.493 -2.832 1.00 0.00 C ATOM 82 O GLN A 7 -1.840 1.124 -3.515 1.00 0.00 O ATOM 83 CB GLN A 7 -0.663 4.038 -3.014 1.00 0.00 C ATOM 84 CG GLN A 7 -0.756 4.291 -1.497 1.00 0.00 C ATOM 85 CD GLN A 7 -1.253 5.687 -1.117 1.00 0.00 C ATOM 86 OE1 GLN A 7 -1.806 6.419 -1.919 1.00 0.00 O ATOM 87 NE2 GLN A 7 -1.064 6.104 0.121 1.00 0.00 N ATOM 0 H GLN A 7 -0.230 3.298 -5.306 1.00 0.00 H new ATOM 0 HA GLN A 7 0.917 2.569 -2.758 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -0.082 4.833 -3.482 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -1.661 4.072 -3.452 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -1.423 3.549 -1.058 1.00 0.00 H new ATOM 0 HG3 GLN A 7 0.228 4.136 -1.054 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -0.602 5.497 0.799 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -1.380 7.033 0.400 1.00 0.00 H new ATOM 96 N CYS A 8 -0.612 0.936 -1.647 1.00 0.00 N ATOM 97 CA CYS A 8 -1.469 -0.039 -0.945 1.00 0.00 C ATOM 98 C CYS A 8 -2.412 0.642 0.083 1.00 0.00 C ATOM 99 O CYS A 8 -3.638 0.567 -0.014 1.00 0.00 O ATOM 100 CB CYS A 8 -0.569 -1.100 -0.279 1.00 0.00 C ATOM 101 SG CYS A 8 -1.403 -2.224 0.878 1.00 0.00 S ATOM 0 H CYS A 8 0.241 1.155 -1.133 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.123 -0.522 -1.671 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.100 -1.696 -1.062 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.232 -0.588 0.254 1.00 0.00 H new ATOM 106 N GLY A 9 -1.822 1.288 1.098 1.00 0.00 N ATOM 107 CA GLY A 9 -2.548 1.723 2.300 1.00 0.00 C ATOM 108 C GLY A 9 -1.691 2.415 3.373 1.00 0.00 C ATOM 109 O GLY A 9 -1.263 1.779 4.333 1.00 0.00 O ATOM 0 H GLY A 9 -0.830 1.524 1.109 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.342 2.406 1.997 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.029 0.853 2.748 1.00 0.00 H new ATOM 113 N GLY A 10 -1.410 3.714 3.208 1.00 0.00 N ATOM 114 CA GLY A 10 -0.615 4.515 4.153 1.00 0.00 C ATOM 115 C GLY A 10 -1.265 4.804 5.522 1.00 0.00 C ATOM 116 O GLY A 10 -2.282 4.224 5.891 1.00 0.00 O ATOM 0 H GLY A 10 -1.733 4.248 2.401 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.331 4.001 4.325 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.378 5.468 3.679 1.00 0.00 H new ATOM 120 N ILE A 11 -0.687 5.737 6.285 1.00 0.00 N ATOM 121 CA ILE A 11 -1.318 6.313 7.489 1.00 0.00 C ATOM 122 C ILE A 11 -2.301 7.441 7.086 1.00 0.00 C ATOM 123 O ILE A 11 -2.006 8.242 6.200 1.00 0.00 O ATOM 124 CB ILE A 11 -0.232 6.803 8.476 1.00 0.00 C ATOM 125 CG1 ILE A 11 0.704 5.640 8.884 1.00 0.00 C ATOM 126 CG2 ILE A 11 -0.869 7.439 9.727 1.00 0.00 C ATOM 127 CD1 ILE A 11 1.923 6.084 9.706 1.00 0.00 C ATOM 0 H ILE A 11 0.238 6.120 6.088 1.00 0.00 H new ATOM 0 HA ILE A 11 -1.898 5.546 8.002 1.00 0.00 H new ATOM 0 HB ILE A 11 0.361 7.564 7.968 1.00 0.00 H new ATOM 0 HG12 ILE A 11 0.134 4.913 9.462 1.00 0.00 H new ATOM 0 HG13 ILE A 11 1.050 5.132 7.984 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -0.084 7.775 10.404 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -1.481 8.291 9.430 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -1.493 6.702 10.232 1.00 0.00 H new ATOM 0 HD11 ILE A 11 2.531 5.214 9.954 1.00 0.00 H new ATOM 0 HD12 ILE A 11 2.517 6.788 9.124 1.00 0.00 H new ATOM 0 HD13 ILE A 11 1.587 6.565 10.624 1.00 0.00 H new ATOM 139 N GLY A 12 -3.505 7.497 7.670 1.00 0.00 N ATOM 140 CA GLY A 12 -4.568 8.422 7.237 1.00 0.00 C ATOM 141 C GLY A 12 -5.349 7.883 6.023 1.00 0.00 C ATOM 142 O GLY A 12 -6.554 7.650 6.103 1.00 0.00 O ATOM 0 H GLY A 12 -3.772 6.904 8.456 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.257 8.593 8.064 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -4.127 9.387 6.985 1.00 0.00 H new ATOM 146 N TYR A 13 -4.645 7.577 4.926 1.00 0.00 N ATOM 147 CA TYR A 13 -5.116 6.642 3.885 1.00 0.00 C ATOM 148 C TYR A 13 -5.071 5.178 4.410 1.00 0.00 C ATOM 149 O TYR A 13 -4.350 4.319 3.900 1.00 0.00 O ATOM 150 CB TYR A 13 -4.291 6.891 2.608 1.00 0.00 C ATOM 151 CG TYR A 13 -4.874 6.299 1.333 1.00 0.00 C ATOM 152 CD1 TYR A 13 -6.017 6.890 0.749 1.00 0.00 C ATOM 153 CD2 TYR A 13 -4.200 5.258 0.652 1.00 0.00 C ATOM 154 CE1 TYR A 13 -6.456 6.478 -0.522 1.00 0.00 C ATOM 155 CE2 TYR A 13 -4.627 4.866 -0.637 1.00 0.00 C ATOM 156 CZ TYR A 13 -5.758 5.475 -1.215 1.00 0.00 C ATOM 157 OH TYR A 13 -6.173 5.095 -2.448 1.00 0.00 O ATOM 0 H TYR A 13 -3.725 7.972 4.730 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.162 6.815 3.632 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.179 7.967 2.472 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.291 6.482 2.755 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.555 7.661 1.281 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.360 4.763 1.117 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -7.330 6.933 -0.965 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.088 4.102 -1.177 1.00 0.00 H new ATOM 0 HH TYR A 13 -5.412 5.103 -3.066 1.00 0.00 H new ATOM 167 N SER A 14 -5.802 4.954 5.510 1.00 0.00 N ATOM 168 CA SER A 14 -5.529 3.958 6.555 1.00 0.00 C ATOM 169 C SER A 14 -5.858 2.503 6.168 1.00 0.00 C ATOM 170 O SER A 14 -6.884 1.961 6.576 1.00 0.00 O ATOM 171 CB SER A 14 -6.227 4.392 7.858 1.00 0.00 C ATOM 172 OG SER A 14 -5.608 5.562 8.386 1.00 0.00 O ATOM 0 H SER A 14 -6.646 5.492 5.705 1.00 0.00 H new ATOM 0 HA SER A 14 -4.449 3.938 6.703 1.00 0.00 H new ATOM 0 HB2 SER A 14 -7.282 4.586 7.666 1.00 0.00 H new ATOM 0 HB3 SER A 14 -6.179 3.586 8.590 1.00 0.00 H new ATOM 0 HG SER A 14 -6.062 5.828 9.213 1.00 0.00 H new ATOM 178 N GLY A 15 -4.952 1.856 5.432 1.00 0.00 N ATOM 179 CA GLY A 15 -4.996 0.426 5.085 1.00 0.00 C ATOM 180 C GLY A 15 -5.331 0.100 3.609 1.00 0.00 C ATOM 181 O GLY A 15 -5.457 1.015 2.791 1.00 0.00 O ATOM 0 H GLY A 15 -4.135 2.328 5.045 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -4.029 -0.016 5.324 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -5.735 -0.060 5.721 1.00 0.00 H new ATOM 185 N PRO A 16 -5.437 -1.204 3.260 1.00 0.00 N ATOM 186 CA PRO A 16 -5.625 -1.715 1.892 1.00 0.00 C ATOM 187 C PRO A 16 -6.853 -1.145 1.144 1.00 0.00 C ATOM 188 O PRO A 16 -7.890 -1.792 1.019 1.00 0.00 O ATOM 189 CB PRO A 16 -5.661 -3.248 2.029 1.00 0.00 C ATOM 190 CG PRO A 16 -4.850 -3.508 3.297 1.00 0.00 C ATOM 191 CD PRO A 16 -5.240 -2.324 4.177 1.00 0.00 C ATOM 0 HA PRO A 16 -4.805 -1.382 1.256 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -6.682 -3.620 2.121 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -5.220 -3.740 1.162 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -5.110 -4.461 3.758 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -3.779 -3.532 3.097 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -6.150 -2.536 4.739 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -4.460 -2.102 4.905 1.00 0.00 H new ATOM 199 N THR A 17 -6.724 0.081 0.640 1.00 0.00 N ATOM 200 CA THR A 17 -7.773 0.887 -0.012 1.00 0.00 C ATOM 201 C THR A 17 -7.651 0.961 -1.543 1.00 0.00 C ATOM 202 O THR A 17 -8.623 1.314 -2.211 1.00 0.00 O ATOM 203 CB THR A 17 -7.809 2.310 0.587 1.00 0.00 C ATOM 204 OG1 THR A 17 -6.503 2.827 0.755 1.00 0.00 O ATOM 205 CG2 THR A 17 -8.493 2.329 1.956 1.00 0.00 C ATOM 0 H THR A 17 -5.832 0.575 0.674 1.00 0.00 H new ATOM 0 HA THR A 17 -8.711 0.370 0.191 1.00 0.00 H new ATOM 0 HB THR A 17 -8.372 2.922 -0.118 1.00 0.00 H new ATOM 0 HG1 THR A 17 -6.339 3.525 0.087 1.00 0.00 H new ATOM 0 HG21 THR A 17 -8.499 3.347 2.346 1.00 0.00 H new ATOM 0 HG22 THR A 17 -9.518 1.973 1.855 1.00 0.00 H new ATOM 0 HG23 THR A 17 -7.949 1.681 2.643 1.00 0.00 H new ATOM 213 N VAL A 18 -6.491 0.628 -2.126 1.00 0.00 N ATOM 214 CA VAL A 18 -6.280 0.588 -3.585 1.00 0.00 C ATOM 215 C VAL A 18 -5.200 -0.433 -4.029 1.00 0.00 C ATOM 216 O VAL A 18 -4.497 -1.006 -3.203 1.00 0.00 O ATOM 217 CB VAL A 18 -6.041 2.030 -4.103 1.00 0.00 C ATOM 218 CG1 VAL A 18 -4.603 2.505 -3.864 1.00 0.00 C ATOM 219 CG2 VAL A 18 -6.411 2.236 -5.580 1.00 0.00 C ATOM 0 H VAL A 18 -5.659 0.375 -1.592 1.00 0.00 H new ATOM 0 HA VAL A 18 -7.185 0.206 -4.057 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.723 2.640 -3.511 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.487 3.520 -4.244 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -4.388 2.491 -2.795 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.910 1.842 -4.382 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -6.214 3.270 -5.864 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -5.813 1.569 -6.201 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -7.469 2.015 -5.724 1.00 0.00 H new ATOM 229 N CYS A 19 -5.117 -0.681 -5.345 1.00 0.00 N ATOM 230 CA CYS A 19 -4.339 -1.714 -6.056 1.00 0.00 C ATOM 231 C CYS A 19 -5.103 -3.046 -6.283 1.00 0.00 C ATOM 232 O CYS A 19 -6.315 -3.115 -6.092 1.00 0.00 O ATOM 233 CB CYS A 19 -2.890 -1.862 -5.537 1.00 0.00 C ATOM 234 SG CYS A 19 -2.562 -3.051 -4.205 1.00 0.00 S ATOM 0 H CYS A 19 -5.644 -0.109 -6.005 1.00 0.00 H new ATOM 0 HA CYS A 19 -4.215 -1.331 -7.069 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.261 -2.133 -6.385 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.559 -0.882 -5.195 1.00 0.00 H new ATOM 239 N ALA A 20 -4.417 -4.095 -6.759 1.00 0.00 N ATOM 240 CA ALA A 20 -4.984 -5.432 -7.010 1.00 0.00 C ATOM 241 C ALA A 20 -4.519 -6.516 -6.004 1.00 0.00 C ATOM 242 O ALA A 20 -3.493 -6.392 -5.340 1.00 0.00 O ATOM 243 CB ALA A 20 -4.701 -5.823 -8.465 1.00 0.00 C ATOM 0 H ALA A 20 -3.424 -4.037 -6.987 1.00 0.00 H new ATOM 0 HA ALA A 20 -6.060 -5.374 -6.849 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -5.116 -6.811 -8.663 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -5.161 -5.095 -9.133 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -3.624 -5.841 -8.634 1.00 0.00 H new ATOM 249 N SER A 21 -5.314 -7.587 -5.861 1.00 0.00 N ATOM 250 CA SER A 21 -5.143 -8.614 -4.817 1.00 0.00 C ATOM 251 C SER A 21 -3.773 -9.344 -4.814 1.00 0.00 C ATOM 252 O SER A 21 -3.296 -9.826 -5.841 1.00 0.00 O ATOM 253 CB SER A 21 -6.294 -9.632 -4.882 1.00 0.00 C ATOM 254 OG SER A 21 -6.267 -10.513 -3.768 1.00 0.00 O ATOM 0 H SER A 21 -6.107 -7.769 -6.476 1.00 0.00 H new ATOM 0 HA SER A 21 -5.166 -8.066 -3.875 1.00 0.00 H new ATOM 0 HB2 SER A 21 -7.248 -9.105 -4.908 1.00 0.00 H new ATOM 0 HB3 SER A 21 -6.222 -10.207 -5.805 1.00 0.00 H new ATOM 0 HG SER A 21 -7.011 -11.148 -3.835 1.00 0.00 H new ATOM 260 N GLY A 22 -3.193 -9.507 -3.624 1.00 0.00 N ATOM 261 CA GLY A 22 -1.873 -10.106 -3.367 1.00 0.00 C ATOM 262 C GLY A 22 -1.517 -10.098 -1.868 1.00 0.00 C ATOM 263 O GLY A 22 -1.016 -11.083 -1.335 1.00 0.00 O ATOM 0 H GLY A 22 -3.653 -9.210 -2.763 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.862 -11.131 -3.737 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.112 -9.559 -3.923 1.00 0.00 H new ATOM 267 N THR A 23 -1.838 -8.986 -1.196 1.00 0.00 N ATOM 268 CA THR A 23 -1.840 -8.823 0.275 1.00 0.00 C ATOM 269 C THR A 23 -0.435 -8.546 0.851 1.00 0.00 C ATOM 270 O THR A 23 -0.103 -8.935 1.968 1.00 0.00 O ATOM 271 CB THR A 23 -2.592 -9.969 0.999 1.00 0.00 C ATOM 272 OG1 THR A 23 -3.741 -10.352 0.260 1.00 0.00 O ATOM 273 CG2 THR A 23 -3.130 -9.548 2.373 1.00 0.00 C ATOM 0 H THR A 23 -2.117 -8.132 -1.679 1.00 0.00 H new ATOM 0 HA THR A 23 -2.415 -7.920 0.482 1.00 0.00 H new ATOM 0 HB THR A 23 -1.862 -10.773 1.099 1.00 0.00 H new ATOM 0 HG1 THR A 23 -4.204 -11.077 0.728 1.00 0.00 H new ATOM 0 HG21 THR A 23 -3.647 -10.389 2.835 1.00 0.00 H new ATOM 0 HG22 THR A 23 -2.301 -9.239 3.009 1.00 0.00 H new ATOM 0 HG23 THR A 23 -3.825 -8.717 2.253 1.00 0.00 H new ATOM 281 N THR A 24 0.368 -7.816 0.076 1.00 0.00 N ATOM 282 CA THR A 24 1.643 -7.183 0.449 1.00 0.00 C ATOM 283 C THR A 24 1.520 -5.645 0.372 1.00 0.00 C ATOM 284 O THR A 24 0.590 -5.108 -0.237 1.00 0.00 O ATOM 285 CB THR A 24 2.791 -7.703 -0.426 1.00 0.00 C ATOM 286 OG1 THR A 24 2.559 -7.413 -1.786 1.00 0.00 O ATOM 287 CG2 THR A 24 2.976 -9.217 -0.300 1.00 0.00 C ATOM 0 H THR A 24 0.132 -7.636 -0.900 1.00 0.00 H new ATOM 0 HA THR A 24 1.876 -7.450 1.480 1.00 0.00 H new ATOM 0 HB THR A 24 3.690 -7.198 -0.072 1.00 0.00 H new ATOM 0 HG1 THR A 24 3.416 -7.303 -2.248 1.00 0.00 H new ATOM 0 HG21 THR A 24 3.800 -9.537 -0.938 1.00 0.00 H new ATOM 0 HG22 THR A 24 3.199 -9.471 0.736 1.00 0.00 H new ATOM 0 HG23 THR A 24 2.061 -9.722 -0.608 1.00 0.00 H new ATOM 295 N CYS A 25 2.360 -4.938 1.133 1.00 0.00 N ATOM 296 CA CYS A 25 2.102 -3.556 1.564 1.00 0.00 C ATOM 297 C CYS A 25 3.386 -2.870 2.119 1.00 0.00 C ATOM 298 O CYS A 25 3.380 -2.293 3.207 1.00 0.00 O ATOM 299 CB CYS A 25 0.919 -3.599 2.566 1.00 0.00 C ATOM 300 SG CYS A 25 -0.200 -2.177 2.664 1.00 0.00 S ATOM 0 H CYS A 25 3.247 -5.310 1.472 1.00 0.00 H new ATOM 0 HA CYS A 25 1.820 -2.928 0.719 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.317 -4.476 2.327 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.335 -3.759 3.560 1.00 0.00 H new ATOM 305 N GLN A 26 4.511 -2.956 1.398 1.00 0.00 N ATOM 306 CA GLN A 26 5.797 -2.286 1.675 1.00 0.00 C ATOM 307 C GLN A 26 5.717 -0.822 2.205 1.00 0.00 C ATOM 308 O GLN A 26 4.738 -0.118 1.985 1.00 0.00 O ATOM 309 CB GLN A 26 6.627 -2.373 0.374 1.00 0.00 C ATOM 310 CG GLN A 26 8.037 -1.747 0.413 1.00 0.00 C ATOM 311 CD GLN A 26 8.924 -2.228 1.558 1.00 0.00 C ATOM 312 OE1 GLN A 26 9.734 -1.489 2.088 1.00 0.00 O ATOM 313 NE2 GLN A 26 8.770 -3.450 2.023 1.00 0.00 N ATOM 0 H GLN A 26 4.555 -3.528 0.555 1.00 0.00 H new ATOM 0 HA GLN A 26 6.264 -2.806 2.511 1.00 0.00 H new ATOM 0 HB2 GLN A 26 6.728 -3.424 0.103 1.00 0.00 H new ATOM 0 HB3 GLN A 26 6.062 -1.891 -0.424 1.00 0.00 H new ATOM 0 HG2 GLN A 26 8.539 -1.961 -0.530 1.00 0.00 H new ATOM 0 HG3 GLN A 26 7.936 -0.664 0.482 1.00 0.00 H new ATOM 0 HE21 GLN A 26 8.095 -4.080 1.589 1.00 0.00 H new ATOM 0 HE22 GLN A 26 9.325 -3.767 2.818 1.00 0.00 H new ATOM 322 N VAL A 27 6.763 -0.327 2.887 1.00 0.00 N ATOM 323 CA VAL A 27 6.835 1.018 3.495 1.00 0.00 C ATOM 324 C VAL A 27 8.068 1.849 3.052 1.00 0.00 C ATOM 325 O VAL A 27 9.180 1.629 3.517 1.00 0.00 O ATOM 326 CB VAL A 27 6.704 0.888 5.032 1.00 0.00 C ATOM 327 CG1 VAL A 27 7.707 -0.085 5.683 1.00 0.00 C ATOM 328 CG2 VAL A 27 6.786 2.258 5.722 1.00 0.00 C ATOM 0 H VAL A 27 7.614 -0.869 3.037 1.00 0.00 H new ATOM 0 HA VAL A 27 5.994 1.601 3.119 1.00 0.00 H new ATOM 0 HB VAL A 27 5.715 0.456 5.184 1.00 0.00 H new ATOM 0 HG11 VAL A 27 7.541 -0.112 6.760 1.00 0.00 H new ATOM 0 HG12 VAL A 27 7.566 -1.084 5.269 1.00 0.00 H new ATOM 0 HG13 VAL A 27 8.724 0.251 5.481 1.00 0.00 H new ATOM 0 HG21 VAL A 27 6.690 2.129 6.800 1.00 0.00 H new ATOM 0 HG22 VAL A 27 7.746 2.722 5.496 1.00 0.00 H new ATOM 0 HG23 VAL A 27 5.980 2.896 5.360 1.00 0.00 H new ATOM 338 N LEU A 28 7.876 2.856 2.185 1.00 0.00 N ATOM 339 CA LEU A 28 8.940 3.785 1.743 1.00 0.00 C ATOM 340 C LEU A 28 9.235 4.874 2.803 1.00 0.00 C ATOM 341 O LEU A 28 10.324 4.963 3.366 1.00 0.00 O ATOM 342 CB LEU A 28 8.549 4.422 0.389 1.00 0.00 C ATOM 343 CG LEU A 28 8.900 3.546 -0.827 1.00 0.00 C ATOM 344 CD1 LEU A 28 8.250 2.157 -0.773 1.00 0.00 C ATOM 345 CD2 LEU A 28 8.480 4.266 -2.113 1.00 0.00 C ATOM 0 H LEU A 28 6.968 3.054 1.764 1.00 0.00 H new ATOM 0 HA LEU A 28 9.858 3.212 1.616 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.477 4.621 0.386 1.00 0.00 H new ATOM 0 HB3 LEU A 28 9.052 5.384 0.291 1.00 0.00 H new ATOM 0 HG LEU A 28 9.979 3.390 -0.811 1.00 0.00 H new ATOM 0 HD11 LEU A 28 8.535 1.587 -1.657 1.00 0.00 H new ATOM 0 HD12 LEU A 28 8.587 1.632 0.121 1.00 0.00 H new ATOM 0 HD13 LEU A 28 7.166 2.264 -0.744 1.00 0.00 H new ATOM 0 HD21 LEU A 28 8.728 3.646 -2.975 1.00 0.00 H new ATOM 0 HD22 LEU A 28 7.405 4.447 -2.094 1.00 0.00 H new ATOM 0 HD23 LEU A 28 9.007 5.217 -2.186 1.00 0.00 H new ATOM 357 N ASN A 29 8.226 5.701 3.096 1.00 0.00 N ATOM 358 CA ASN A 29 8.162 6.613 4.243 1.00 0.00 C ATOM 359 C ASN A 29 6.805 6.396 4.959 1.00 0.00 C ATOM 360 O ASN A 29 5.788 6.271 4.273 1.00 0.00 O ATOM 361 CB ASN A 29 8.348 8.061 3.754 1.00 0.00 C ATOM 362 CG ASN A 29 9.633 8.264 2.950 1.00 0.00 C ATOM 363 OD1 ASN A 29 9.610 8.506 1.754 1.00 0.00 O ATOM 364 ND2 ASN A 29 10.792 8.186 3.577 1.00 0.00 N ATOM 0 H ASN A 29 7.392 5.755 2.512 1.00 0.00 H new ATOM 0 HA ASN A 29 8.960 6.413 4.958 1.00 0.00 H new ATOM 0 HB2 ASN A 29 7.494 8.343 3.139 1.00 0.00 H new ATOM 0 HB3 ASN A 29 8.356 8.730 4.614 1.00 0.00 H new ATOM 0 HD21 ASN A 29 11.661 8.328 3.062 1.00 0.00 H new ATOM 0 HD22 ASN A 29 10.819 7.984 4.576 1.00 0.00 H new ATOM 371 N PRO A 30 6.751 6.312 6.304 1.00 0.00 N ATOM 372 CA PRO A 30 5.606 5.769 7.053 1.00 0.00 C ATOM 373 C PRO A 30 4.206 6.265 6.624 1.00 0.00 C ATOM 374 O PRO A 30 3.254 5.489 6.595 1.00 0.00 O ATOM 375 CB PRO A 30 5.927 5.993 8.543 1.00 0.00 C ATOM 376 CG PRO A 30 7.115 6.957 8.544 1.00 0.00 C ATOM 377 CD PRO A 30 7.825 6.653 7.226 1.00 0.00 C ATOM 0 HA PRO A 30 5.504 4.708 6.823 1.00 0.00 H new ATOM 0 HB2 PRO A 30 5.073 6.416 9.073 1.00 0.00 H new ATOM 0 HB3 PRO A 30 6.177 5.055 9.039 1.00 0.00 H new ATOM 0 HG2 PRO A 30 6.788 7.996 8.593 1.00 0.00 H new ATOM 0 HG3 PRO A 30 7.768 6.787 9.400 1.00 0.00 H new ATOM 0 HD2 PRO A 30 8.393 7.514 6.873 1.00 0.00 H new ATOM 0 HD3 PRO A 30 8.530 5.829 7.336 1.00 0.00 H new ATOM 385 N TYR A 31 4.066 7.539 6.250 1.00 0.00 N ATOM 386 CA TYR A 31 2.801 8.107 5.759 1.00 0.00 C ATOM 387 C TYR A 31 2.230 7.495 4.444 1.00 0.00 C ATOM 388 O TYR A 31 1.026 7.598 4.215 1.00 0.00 O ATOM 389 CB TYR A 31 2.902 9.647 5.781 1.00 0.00 C ATOM 390 CG TYR A 31 2.927 10.203 7.206 1.00 0.00 C ATOM 391 CD1 TYR A 31 4.141 10.242 7.935 1.00 0.00 C ATOM 392 CD2 TYR A 31 1.705 10.415 7.887 1.00 0.00 C ATOM 393 CE1 TYR A 31 4.124 10.424 9.338 1.00 0.00 C ATOM 394 CE2 TYR A 31 1.696 10.620 9.282 1.00 0.00 C ATOM 395 CZ TYR A 31 2.897 10.594 10.009 1.00 0.00 C ATOM 396 OH TYR A 31 2.874 10.725 11.360 1.00 0.00 O ATOM 0 H TYR A 31 4.831 8.213 6.278 1.00 0.00 H new ATOM 0 HA TYR A 31 2.018 7.800 6.453 1.00 0.00 H new ATOM 0 HB2 TYR A 31 3.805 9.958 5.255 1.00 0.00 H new ATOM 0 HB3 TYR A 31 2.056 10.073 5.241 1.00 0.00 H new ATOM 0 HD1 TYR A 31 5.083 10.132 7.418 1.00 0.00 H new ATOM 0 HD2 TYR A 31 0.776 10.420 7.336 1.00 0.00 H new ATOM 0 HE1 TYR A 31 5.050 10.433 9.894 1.00 0.00 H new ATOM 0 HE2 TYR A 31 0.762 10.798 9.793 1.00 0.00 H new ATOM 0 HH TYR A 31 1.948 10.835 11.662 1.00 0.00 H new ATOM 406 N TYR A 32 3.027 6.803 3.612 1.00 0.00 N ATOM 407 CA TYR A 32 2.564 6.084 2.405 1.00 0.00 C ATOM 408 C TYR A 32 3.212 4.678 2.218 1.00 0.00 C ATOM 409 O TYR A 32 4.380 4.536 1.854 1.00 0.00 O ATOM 410 CB TYR A 32 2.562 7.040 1.174 1.00 0.00 C ATOM 411 CG TYR A 32 2.995 6.541 -0.211 1.00 0.00 C ATOM 412 CD1 TYR A 32 2.631 5.261 -0.686 1.00 0.00 C ATOM 413 CD2 TYR A 32 3.728 7.404 -1.063 1.00 0.00 C ATOM 414 CE1 TYR A 32 3.122 4.791 -1.926 1.00 0.00 C ATOM 415 CE2 TYR A 32 4.184 6.946 -2.320 1.00 0.00 C ATOM 416 CZ TYR A 32 3.931 5.623 -2.721 1.00 0.00 C ATOM 417 OH TYR A 32 4.457 5.153 -3.884 1.00 0.00 O ATOM 0 H TYR A 32 4.033 6.724 3.760 1.00 0.00 H new ATOM 0 HA TYR A 32 1.520 5.800 2.540 1.00 0.00 H new ATOM 0 HB2 TYR A 32 1.548 7.428 1.072 1.00 0.00 H new ATOM 0 HB3 TYR A 32 3.203 7.885 1.424 1.00 0.00 H new ATOM 0 HD1 TYR A 32 1.974 4.638 -0.098 1.00 0.00 H new ATOM 0 HD2 TYR A 32 3.939 8.416 -0.751 1.00 0.00 H new ATOM 0 HE1 TYR A 32 2.876 3.795 -2.262 1.00 0.00 H new ATOM 0 HE2 TYR A 32 4.727 7.613 -2.973 1.00 0.00 H new ATOM 0 HH TYR A 32 4.990 5.857 -4.310 1.00 0.00 H new ATOM 427 N SER A 33 2.396 3.632 2.430 1.00 0.00 N ATOM 428 CA SER A 33 2.676 2.214 2.159 1.00 0.00 C ATOM 429 C SER A 33 2.248 1.778 0.733 1.00 0.00 C ATOM 430 O SER A 33 1.170 2.132 0.243 1.00 0.00 O ATOM 431 CB SER A 33 1.992 1.352 3.228 1.00 0.00 C ATOM 432 OG SER A 33 1.954 0.001 2.823 1.00 0.00 O ATOM 0 H SER A 33 1.463 3.764 2.821 1.00 0.00 H new ATOM 0 HA SER A 33 3.756 2.070 2.204 1.00 0.00 H new ATOM 0 HB2 SER A 33 2.529 1.440 4.173 1.00 0.00 H new ATOM 0 HB3 SER A 33 0.979 1.714 3.402 1.00 0.00 H new ATOM 0 HG SER A 33 1.041 -0.343 2.917 1.00 0.00 H new ATOM 438 N GLN A 34 3.123 1.034 0.061 1.00 0.00 N ATOM 439 CA GLN A 34 3.153 0.714 -1.370 1.00 0.00 C ATOM 440 C GLN A 34 2.831 -0.775 -1.653 1.00 0.00 C ATOM 441 O GLN A 34 3.210 -1.649 -0.886 1.00 0.00 O ATOM 442 CB GLN A 34 4.554 1.127 -1.866 1.00 0.00 C ATOM 443 CG GLN A 34 4.645 1.276 -3.393 1.00 0.00 C ATOM 444 CD GLN A 34 6.049 1.650 -3.861 1.00 0.00 C ATOM 445 OE1 GLN A 34 6.938 0.825 -3.961 1.00 0.00 O ATOM 446 NE2 GLN A 34 6.302 2.905 -4.172 1.00 0.00 N ATOM 0 H GLN A 34 3.905 0.597 0.548 1.00 0.00 H new ATOM 0 HA GLN A 34 2.376 1.257 -1.909 1.00 0.00 H new ATOM 0 HB2 GLN A 34 4.832 2.072 -1.400 1.00 0.00 H new ATOM 0 HB3 GLN A 34 5.281 0.384 -1.538 1.00 0.00 H new ATOM 0 HG2 GLN A 34 4.346 0.340 -3.865 1.00 0.00 H new ATOM 0 HG3 GLN A 34 3.940 2.039 -3.723 1.00 0.00 H new ATOM 0 HE21 GLN A 34 5.567 3.608 -4.093 1.00 0.00 H new ATOM 0 HE22 GLN A 34 7.233 3.174 -4.491 1.00 0.00 H new ATOM 455 N CYS A 35 2.127 -1.065 -2.751 1.00 0.00 N ATOM 456 CA CYS A 35 1.659 -2.405 -3.150 1.00 0.00 C ATOM 457 C CYS A 35 2.779 -3.323 -3.716 1.00 0.00 C ATOM 458 O CYS A 35 2.655 -3.869 -4.812 1.00 0.00 O ATOM 459 CB CYS A 35 0.459 -2.194 -4.094 1.00 0.00 C ATOM 460 SG CYS A 35 -0.520 -3.656 -4.529 1.00 0.00 S ATOM 0 H CYS A 35 1.853 -0.344 -3.418 1.00 0.00 H new ATOM 0 HA CYS A 35 1.338 -2.970 -2.275 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -0.208 -1.465 -3.634 1.00 0.00 H new ATOM 0 HB3 CYS A 35 0.830 -1.749 -5.017 1.00 0.00 H new ATOM 465 N LEU A 36 3.856 -3.473 -2.936 1.00 0.00 N ATOM 466 CA LEU A 36 4.924 -4.477 -3.033 1.00 0.00 C ATOM 467 C LEU A 36 4.924 -5.371 -1.767 1.00 0.00 C ATOM 468 O LEU A 36 4.728 -4.845 -0.644 1.00 0.00 O ATOM 469 CB LEU A 36 6.306 -3.802 -3.185 1.00 0.00 C ATOM 470 CG LEU A 36 6.668 -3.228 -4.572 1.00 0.00 C ATOM 471 CD1 LEU A 36 5.737 -2.087 -4.995 1.00 0.00 C ATOM 472 CD2 LEU A 36 8.103 -2.678 -4.518 1.00 0.00 C ATOM 473 OXT LEU A 36 5.109 -6.600 -1.938 1.00 0.00 O ATOM 0 H LEU A 36 4.017 -2.840 -2.152 1.00 0.00 H new ATOM 0 HA LEU A 36 4.736 -5.088 -3.916 1.00 0.00 H new ATOM 0 HB2 LEU A 36 6.367 -2.991 -2.459 1.00 0.00 H new ATOM 0 HB3 LEU A 36 7.069 -4.531 -2.913 1.00 0.00 H new ATOM 0 HG LEU A 36 6.567 -4.035 -5.298 1.00 0.00 H new ATOM 0 HD11 LEU A 36 6.035 -1.719 -5.977 1.00 0.00 H new ATOM 0 HD12 LEU A 36 4.711 -2.452 -5.040 1.00 0.00 H new ATOM 0 HD13 LEU A 36 5.802 -1.276 -4.269 1.00 0.00 H new ATOM 0 HD21 LEU A 36 8.373 -2.269 -5.492 1.00 0.00 H new ATOM 0 HD22 LEU A 36 8.163 -1.892 -3.765 1.00 0.00 H new ATOM 0 HD23 LEU A 36 8.791 -3.482 -4.259 1.00 0.00 H new