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= 0.0107 USER MOD Set 1.2: A 34 GLN : amide:sc= 0.236 K(o=0.25,f=-0.39) USER MOD Single : A 7 GLN : amide:sc=-0.000678 K(o=-0.00068,f=-4.4!) 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 17 THR OG1 : rot -112:sc= 1 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 -23:sc= 1.22 USER MOD Single : A 26 GLN : amide:sc= -1.15 X(o=-1.2,f=-1.2) 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 -113:sc= 1.55 USER MOD ----------------------------------------------------------------- ATOM 72 N GLY A 6 -2.423 1.306 -6.275 1.00 0.00 N ATOM 73 CA GLY A 6 -1.091 1.368 -5.649 1.00 0.00 C ATOM 74 C GLY A 6 -1.008 1.162 -4.122 1.00 0.00 C ATOM 75 O GLY A 6 -0.188 0.382 -3.642 1.00 0.00 O ATOM 0 HA2 GLY A 6 -0.461 0.616 -6.124 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -0.656 2.340 -5.881 1.00 0.00 H new ATOM 79 N GLN A 7 -1.807 1.886 -3.332 1.00 0.00 N ATOM 80 CA GLN A 7 -1.790 1.796 -1.864 1.00 0.00 C ATOM 81 C GLN A 7 -2.410 0.481 -1.316 1.00 0.00 C ATOM 82 O GLN A 7 -3.614 0.263 -1.428 1.00 0.00 O ATOM 83 CB GLN A 7 -2.493 3.029 -1.267 1.00 0.00 C ATOM 84 CG GLN A 7 -2.261 3.086 0.259 1.00 0.00 C ATOM 85 CD GLN A 7 -3.217 4.001 1.008 1.00 0.00 C ATOM 86 OE1 GLN A 7 -2.811 4.893 1.735 1.00 0.00 O ATOM 87 NE2 GLN A 7 -4.507 3.753 0.915 1.00 0.00 N ATOM 0 H GLN A 7 -2.488 2.555 -3.692 1.00 0.00 H new ATOM 0 HA GLN A 7 -0.745 1.777 -1.554 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -2.111 3.937 -1.735 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -3.561 2.986 -1.479 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -2.349 2.078 0.665 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -1.239 3.417 0.446 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -4.840 3.006 0.306 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -5.173 4.308 1.452 1.00 0.00 H new ATOM 96 N CYS A 8 -1.616 -0.344 -0.621 1.00 0.00 N ATOM 97 CA CYS A 8 -2.126 -1.467 0.186 1.00 0.00 C ATOM 98 C CYS A 8 -2.924 -0.994 1.430 1.00 0.00 C ATOM 99 O CYS A 8 -4.070 -1.385 1.643 1.00 0.00 O ATOM 100 CB CYS A 8 -0.972 -2.423 0.554 1.00 0.00 C ATOM 101 SG CYS A 8 0.460 -1.692 1.393 1.00 0.00 S ATOM 0 H CYS A 8 -0.600 -0.254 -0.601 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.842 -2.019 -0.423 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.374 -3.211 1.192 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.622 -2.901 -0.361 1.00 0.00 H new ATOM 106 N GLY A 9 -2.310 -0.140 2.257 1.00 0.00 N ATOM 107 CA GLY A 9 -2.876 0.339 3.524 1.00 0.00 C ATOM 108 C GLY A 9 -1.917 1.243 4.318 1.00 0.00 C ATOM 109 O GLY A 9 -1.129 0.760 5.126 1.00 0.00 O ATOM 0 H GLY A 9 -1.386 0.246 2.060 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.795 0.888 3.318 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.148 -0.519 4.139 1.00 0.00 H new ATOM 113 N GLY A 10 -1.968 2.561 4.097 1.00 0.00 N ATOM 114 CA GLY A 10 -1.158 3.532 4.848 1.00 0.00 C ATOM 115 C GLY A 10 -1.540 3.717 6.336 1.00 0.00 C ATOM 116 O GLY A 10 -2.717 3.634 6.692 1.00 0.00 O ATOM 0 H GLY A 10 -2.571 2.987 3.393 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.114 3.224 4.796 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.230 4.499 4.351 1.00 0.00 H new ATOM 120 N ILE A 11 -0.578 4.028 7.220 1.00 0.00 N ATOM 121 CA ILE A 11 -0.879 4.467 8.601 1.00 0.00 C ATOM 122 C ILE A 11 -1.625 5.826 8.568 1.00 0.00 C ATOM 123 O ILE A 11 -1.004 6.883 8.613 1.00 0.00 O ATOM 124 CB ILE A 11 0.394 4.555 9.485 1.00 0.00 C ATOM 125 CG1 ILE A 11 1.202 3.238 9.554 1.00 0.00 C ATOM 126 CG2 ILE A 11 -0.006 4.982 10.917 1.00 0.00 C ATOM 127 CD1 ILE A 11 2.553 3.424 10.266 1.00 0.00 C ATOM 0 H ILE A 11 0.418 3.985 7.006 1.00 0.00 H new ATOM 0 HA ILE A 11 -1.521 3.713 9.057 1.00 0.00 H new ATOM 0 HB ILE A 11 1.044 5.294 9.016 1.00 0.00 H new ATOM 0 HG12 ILE A 11 0.618 2.482 10.078 1.00 0.00 H new ATOM 0 HG13 ILE A 11 1.373 2.865 8.544 1.00 0.00 H new ATOM 0 HG21 ILE A 11 0.886 5.045 11.540 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -0.494 5.956 10.883 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -0.692 4.247 11.338 1.00 0.00 H new ATOM 0 HD11 ILE A 11 3.085 2.473 10.291 1.00 0.00 H new ATOM 0 HD12 ILE A 11 3.150 4.160 9.727 1.00 0.00 H new ATOM 0 HD13 ILE A 11 2.382 3.771 11.285 1.00 0.00 H new ATOM 139 N GLY A 12 -2.955 5.801 8.428 1.00 0.00 N ATOM 140 CA GLY A 12 -3.753 6.975 8.037 1.00 0.00 C ATOM 141 C GLY A 12 -3.859 7.106 6.504 1.00 0.00 C ATOM 142 O GLY A 12 -3.429 8.092 5.909 1.00 0.00 O ATOM 0 H GLY A 12 -3.514 4.962 8.583 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -4.752 6.895 8.466 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -3.300 7.877 8.449 1.00 0.00 H new ATOM 146 N TYR A 13 -4.394 6.059 5.871 1.00 0.00 N ATOM 147 CA TYR A 13 -4.377 5.781 4.426 1.00 0.00 C ATOM 148 C TYR A 13 -4.547 7.003 3.473 1.00 0.00 C ATOM 149 O TYR A 13 -5.651 7.508 3.269 1.00 0.00 O ATOM 150 CB TYR A 13 -5.338 4.614 4.075 1.00 0.00 C ATOM 151 CG TYR A 13 -6.005 3.853 5.213 1.00 0.00 C ATOM 152 CD1 TYR A 13 -7.227 4.319 5.749 1.00 0.00 C ATOM 153 CD2 TYR A 13 -5.418 2.675 5.732 1.00 0.00 C ATOM 154 CE1 TYR A 13 -7.891 3.574 6.746 1.00 0.00 C ATOM 155 CE2 TYR A 13 -6.068 1.954 6.755 1.00 0.00 C ATOM 156 CZ TYR A 13 -7.320 2.382 7.228 1.00 0.00 C ATOM 157 OH TYR A 13 -7.979 1.641 8.156 1.00 0.00 O ATOM 0 H TYR A 13 -4.886 5.330 6.388 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.350 5.475 4.226 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.126 5.014 3.438 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.780 3.894 3.477 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.653 5.246 5.395 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.472 2.328 5.345 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.836 3.918 7.139 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.604 1.074 7.175 1.00 0.00 H new ATOM 0 HH TYR A 13 -7.447 0.849 8.380 1.00 0.00 H new ATOM 167 N SER A 14 -3.463 7.428 2.810 1.00 0.00 N ATOM 168 CA SER A 14 -3.455 8.413 1.711 1.00 0.00 C ATOM 169 C SER A 14 -4.011 7.813 0.395 1.00 0.00 C ATOM 170 O SER A 14 -3.325 7.764 -0.623 1.00 0.00 O ATOM 171 CB SER A 14 -2.021 8.945 1.535 1.00 0.00 C ATOM 172 OG SER A 14 -1.612 9.657 2.693 1.00 0.00 O ATOM 0 H SER A 14 -2.529 7.083 3.031 1.00 0.00 H new ATOM 0 HA SER A 14 -4.117 9.240 1.967 1.00 0.00 H new ATOM 0 HB2 SER A 14 -1.339 8.115 1.350 1.00 0.00 H new ATOM 0 HB3 SER A 14 -1.973 9.597 0.663 1.00 0.00 H new ATOM 0 HG SER A 14 -0.698 9.988 2.568 1.00 0.00 H new ATOM 178 N GLY A 15 -5.260 7.332 0.426 1.00 0.00 N ATOM 179 CA GLY A 15 -5.907 6.542 -0.637 1.00 0.00 C ATOM 180 C GLY A 15 -6.784 5.397 -0.087 1.00 0.00 C ATOM 181 O GLY A 15 -6.929 5.264 1.129 1.00 0.00 O ATOM 0 H GLY A 15 -5.876 7.487 1.224 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -6.522 7.202 -1.249 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -5.140 6.124 -1.290 1.00 0.00 H new ATOM 185 N PRO A 16 -7.358 4.530 -0.940 1.00 0.00 N ATOM 186 CA PRO A 16 -8.204 3.427 -0.484 1.00 0.00 C ATOM 187 C PRO A 16 -7.379 2.242 0.072 1.00 0.00 C ATOM 188 O PRO A 16 -6.273 1.965 -0.388 1.00 0.00 O ATOM 189 CB PRO A 16 -9.020 3.055 -1.724 1.00 0.00 C ATOM 190 CG PRO A 16 -8.016 3.286 -2.858 1.00 0.00 C ATOM 191 CD PRO A 16 -7.244 4.525 -2.394 1.00 0.00 C ATOM 0 HA PRO A 16 -8.840 3.708 0.355 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -9.363 2.021 -1.689 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -9.905 3.682 -1.831 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -7.357 2.428 -2.994 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -8.517 3.457 -3.811 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -6.201 4.478 -2.706 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -7.665 5.434 -2.824 1.00 0.00 H new ATOM 199 N THR A 17 -7.919 1.525 1.065 1.00 0.00 N ATOM 200 CA THR A 17 -7.312 0.325 1.686 1.00 0.00 C ATOM 201 C THR A 17 -7.725 -0.961 0.938 1.00 0.00 C ATOM 202 O THR A 17 -8.524 -1.750 1.444 1.00 0.00 O ATOM 203 CB THR A 17 -7.712 0.234 3.178 1.00 0.00 C ATOM 204 OG1 THR A 17 -7.533 1.479 3.817 1.00 0.00 O ATOM 205 CG2 THR A 17 -6.898 -0.799 3.963 1.00 0.00 C ATOM 0 H THR A 17 -8.820 1.766 1.477 1.00 0.00 H new ATOM 0 HA THR A 17 -6.228 0.419 1.616 1.00 0.00 H new ATOM 0 HB THR A 17 -8.759 -0.071 3.177 1.00 0.00 H new ATOM 0 HG1 THR A 17 -6.801 1.412 4.465 1.00 0.00 H new ATOM 0 HG21 THR A 17 -7.230 -0.811 5.001 1.00 0.00 H new ATOM 0 HG22 THR A 17 -7.043 -1.786 3.524 1.00 0.00 H new ATOM 0 HG23 THR A 17 -5.841 -0.536 3.923 1.00 0.00 H new ATOM 213 N VAL A 18 -7.246 -1.162 -0.297 1.00 0.00 N ATOM 214 CA VAL A 18 -7.709 -2.259 -1.171 1.00 0.00 C ATOM 215 C VAL A 18 -6.698 -2.662 -2.268 1.00 0.00 C ATOM 216 O VAL A 18 -6.433 -1.901 -3.195 1.00 0.00 O ATOM 217 CB VAL A 18 -9.106 -1.927 -1.752 1.00 0.00 C ATOM 218 CG1 VAL A 18 -9.113 -0.734 -2.723 1.00 0.00 C ATOM 219 CG2 VAL A 18 -9.722 -3.153 -2.449 1.00 0.00 C ATOM 0 H VAL A 18 -6.529 -0.573 -0.721 1.00 0.00 H new ATOM 0 HA VAL A 18 -7.793 -3.146 -0.543 1.00 0.00 H new ATOM 0 HB VAL A 18 -9.710 -1.641 -0.891 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -10.127 -0.566 -3.086 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -8.760 0.158 -2.206 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -8.457 -0.948 -3.567 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -10.702 -2.891 -2.847 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -9.073 -3.473 -3.264 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -9.828 -3.965 -1.730 1.00 0.00 H new ATOM 229 N CYS A 19 -6.165 -3.889 -2.197 1.00 0.00 N ATOM 230 CA CYS A 19 -5.267 -4.471 -3.200 1.00 0.00 C ATOM 231 C CYS A 19 -5.255 -6.022 -3.154 1.00 0.00 C ATOM 232 O CYS A 19 -5.622 -6.629 -2.149 1.00 0.00 O ATOM 233 CB CYS A 19 -3.859 -3.872 -3.023 1.00 0.00 C ATOM 234 SG CYS A 19 -2.782 -4.063 -4.471 1.00 0.00 S ATOM 0 H CYS A 19 -6.353 -4.521 -1.418 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.638 -4.215 -4.192 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -3.954 -2.811 -2.792 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -3.381 -4.343 -2.164 1.00 0.00 H new ATOM 239 N ALA A 20 -4.822 -6.679 -4.236 1.00 0.00 N ATOM 240 CA ALA A 20 -4.415 -8.097 -4.210 1.00 0.00 C ATOM 241 C ALA A 20 -2.993 -8.272 -3.616 1.00 0.00 C ATOM 242 O ALA A 20 -2.243 -7.306 -3.523 1.00 0.00 O ATOM 243 CB ALA A 20 -4.477 -8.650 -5.643 1.00 0.00 C ATOM 0 H ALA A 20 -4.742 -6.247 -5.156 1.00 0.00 H new ATOM 0 HA ALA A 20 -5.097 -8.652 -3.566 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -4.179 -9.698 -5.642 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -5.495 -8.563 -6.023 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -3.801 -8.081 -6.282 1.00 0.00 H new ATOM 249 N SER A 21 -2.577 -9.496 -3.278 1.00 0.00 N ATOM 250 CA SER A 21 -1.164 -9.774 -2.946 1.00 0.00 C ATOM 251 C SER A 21 -0.194 -9.541 -4.140 1.00 0.00 C ATOM 252 O SER A 21 -0.578 -9.719 -5.299 1.00 0.00 O ATOM 253 CB SER A 21 -1.027 -11.208 -2.409 1.00 0.00 C ATOM 254 OG SER A 21 0.315 -11.505 -2.068 1.00 0.00 O ATOM 0 H SER A 21 -3.189 -10.310 -3.225 1.00 0.00 H new ATOM 0 HA SER A 21 -0.872 -9.061 -2.175 1.00 0.00 H new ATOM 0 HB2 SER A 21 -1.663 -11.332 -1.533 1.00 0.00 H new ATOM 0 HB3 SER A 21 -1.378 -11.915 -3.161 1.00 0.00 H new ATOM 0 HG SER A 21 0.371 -12.422 -1.728 1.00 0.00 H new ATOM 260 N GLY A 22 1.056 -9.175 -3.836 1.00 0.00 N ATOM 261 CA GLY A 22 2.238 -9.201 -4.714 1.00 0.00 C ATOM 262 C GLY A 22 3.394 -9.964 -4.030 1.00 0.00 C ATOM 263 O GLY A 22 3.677 -11.111 -4.373 1.00 0.00 O ATOM 0 H GLY A 22 1.288 -8.828 -2.905 1.00 0.00 H new ATOM 0 HA2 GLY A 22 1.987 -9.680 -5.660 1.00 0.00 H new ATOM 0 HA3 GLY A 22 2.551 -8.183 -4.945 1.00 0.00 H new ATOM 267 N THR A 23 3.996 -9.351 -3.006 1.00 0.00 N ATOM 268 CA THR A 23 4.864 -9.944 -1.967 1.00 0.00 C ATOM 269 C THR A 23 4.798 -9.198 -0.608 1.00 0.00 C ATOM 270 O THR A 23 4.628 -9.831 0.436 1.00 0.00 O ATOM 271 CB THR A 23 6.315 -10.132 -2.458 1.00 0.00 C ATOM 272 OG1 THR A 23 7.061 -10.815 -1.469 1.00 0.00 O ATOM 273 CG2 THR A 23 7.064 -8.840 -2.793 1.00 0.00 C ATOM 0 H THR A 23 3.884 -8.347 -2.865 1.00 0.00 H new ATOM 0 HA THR A 23 4.458 -10.938 -1.777 1.00 0.00 H new ATOM 0 HB THR A 23 6.226 -10.694 -3.387 1.00 0.00 H new ATOM 0 HG1 THR A 23 7.982 -10.937 -1.780 1.00 0.00 H new ATOM 0 HG21 THR A 23 8.073 -9.081 -3.128 1.00 0.00 H new ATOM 0 HG22 THR A 23 6.536 -8.308 -3.585 1.00 0.00 H new ATOM 0 HG23 THR A 23 7.117 -8.210 -1.905 1.00 0.00 H new ATOM 281 N THR A 24 4.892 -7.860 -0.589 1.00 0.00 N ATOM 282 CA THR A 24 4.934 -7.013 0.624 1.00 0.00 C ATOM 283 C THR A 24 4.098 -5.709 0.578 1.00 0.00 C ATOM 284 O THR A 24 4.107 -4.937 -0.376 1.00 0.00 O ATOM 285 CB THR A 24 6.385 -6.656 1.006 1.00 0.00 C ATOM 286 OG1 THR A 24 7.011 -5.849 0.026 1.00 0.00 O ATOM 287 CG2 THR A 24 7.251 -7.893 1.282 1.00 0.00 C ATOM 0 H THR A 24 4.943 -7.312 -1.448 1.00 0.00 H new ATOM 0 HA THR A 24 4.465 -7.642 1.380 1.00 0.00 H new ATOM 0 HB THR A 24 6.305 -6.087 1.932 1.00 0.00 H new ATOM 0 HG1 THR A 24 6.567 -5.980 -0.838 1.00 0.00 H new ATOM 0 HG21 THR A 24 8.261 -7.579 1.546 1.00 0.00 H new ATOM 0 HG22 THR A 24 6.821 -8.462 2.107 1.00 0.00 H new ATOM 0 HG23 THR A 24 7.287 -8.518 0.390 1.00 0.00 H new ATOM 295 N CYS A 25 3.405 -5.396 1.683 1.00 0.00 N ATOM 296 CA CYS A 25 2.808 -4.071 1.909 1.00 0.00 C ATOM 297 C CYS A 25 3.908 -3.058 2.333 1.00 0.00 C ATOM 298 O CYS A 25 4.145 -2.844 3.523 1.00 0.00 O ATOM 299 CB CYS A 25 1.628 -4.218 2.892 1.00 0.00 C ATOM 300 SG CYS A 25 0.671 -2.724 3.272 1.00 0.00 S ATOM 0 H CYS A 25 3.243 -6.054 2.445 1.00 0.00 H new ATOM 0 HA CYS A 25 2.386 -3.654 0.994 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.943 -4.964 2.488 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.017 -4.617 3.829 1.00 0.00 H new ATOM 305 N GLN A 26 4.644 -2.532 1.347 1.00 0.00 N ATOM 306 CA GLN A 26 5.988 -1.946 1.478 1.00 0.00 C ATOM 307 C GLN A 26 6.016 -0.402 1.646 1.00 0.00 C ATOM 308 O GLN A 26 5.368 0.348 0.922 1.00 0.00 O ATOM 309 CB GLN A 26 6.886 -2.500 0.336 1.00 0.00 C ATOM 310 CG GLN A 26 7.635 -1.474 -0.547 1.00 0.00 C ATOM 311 CD GLN A 26 8.695 -0.646 0.174 1.00 0.00 C ATOM 312 OE1 GLN A 26 8.806 0.553 -0.010 1.00 0.00 O ATOM 313 NE2 GLN A 26 9.497 -1.243 1.034 1.00 0.00 N ATOM 0 H GLN A 26 4.303 -2.501 0.386 1.00 0.00 H new ATOM 0 HA GLN A 26 6.411 -2.265 2.431 1.00 0.00 H new ATOM 0 HB2 GLN A 26 7.627 -3.163 0.783 1.00 0.00 H new ATOM 0 HB3 GLN A 26 6.262 -3.112 -0.315 1.00 0.00 H new ATOM 0 HG2 GLN A 26 8.111 -2.007 -1.370 1.00 0.00 H new ATOM 0 HG3 GLN A 26 6.904 -0.795 -0.987 1.00 0.00 H new ATOM 0 HE21 GLN A 26 9.414 -2.246 1.197 1.00 0.00 H new ATOM 0 HE22 GLN A 26 10.200 -0.701 1.536 1.00 0.00 H new ATOM 322 N VAL A 27 6.798 0.084 2.614 1.00 0.00 N ATOM 323 CA VAL A 27 6.831 1.472 3.103 1.00 0.00 C ATOM 324 C VAL A 27 7.773 2.426 2.324 1.00 0.00 C ATOM 325 O VAL A 27 8.986 2.380 2.505 1.00 0.00 O ATOM 326 CB VAL A 27 7.136 1.441 4.622 1.00 0.00 C ATOM 327 CG1 VAL A 27 8.419 0.686 5.029 1.00 0.00 C ATOM 328 CG2 VAL A 27 7.189 2.853 5.218 1.00 0.00 C ATOM 0 H VAL A 27 7.464 -0.511 3.107 1.00 0.00 H new ATOM 0 HA VAL A 27 5.849 1.909 2.920 1.00 0.00 H new ATOM 0 HB VAL A 27 6.299 0.876 5.032 1.00 0.00 H new ATOM 0 HG11 VAL A 27 8.537 0.726 6.112 1.00 0.00 H new ATOM 0 HG12 VAL A 27 8.346 -0.354 4.710 1.00 0.00 H new ATOM 0 HG13 VAL A 27 9.282 1.152 4.553 1.00 0.00 H new ATOM 0 HG21 VAL A 27 7.405 2.790 6.285 1.00 0.00 H new ATOM 0 HG22 VAL A 27 7.971 3.428 4.723 1.00 0.00 H new ATOM 0 HG23 VAL A 27 6.228 3.346 5.071 1.00 0.00 H new ATOM 338 N LEU A 28 7.224 3.376 1.551 1.00 0.00 N ATOM 339 CA LEU A 28 8.007 4.484 0.964 1.00 0.00 C ATOM 340 C LEU A 28 8.413 5.505 2.056 1.00 0.00 C ATOM 341 O LEU A 28 9.586 5.733 2.344 1.00 0.00 O ATOM 342 CB LEU A 28 7.213 5.188 -0.163 1.00 0.00 C ATOM 343 CG LEU A 28 7.132 4.410 -1.488 1.00 0.00 C ATOM 344 CD1 LEU A 28 6.282 3.138 -1.369 1.00 0.00 C ATOM 345 CD2 LEU A 28 6.548 5.324 -2.575 1.00 0.00 C ATOM 0 H LEU A 28 6.232 3.402 1.314 1.00 0.00 H new ATOM 0 HA LEU A 28 8.913 4.061 0.530 1.00 0.00 H new ATOM 0 HB2 LEU A 28 6.200 5.378 0.191 1.00 0.00 H new ATOM 0 HB3 LEU A 28 7.670 6.158 -0.357 1.00 0.00 H new ATOM 0 HG LEU A 28 8.142 4.098 -1.753 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.257 2.626 -2.331 1.00 0.00 H new ATOM 0 HD12 LEU A 28 6.717 2.479 -0.618 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.267 3.405 -1.073 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.488 4.778 -3.516 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.550 5.649 -2.280 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.190 6.195 -2.701 1.00 0.00 H new ATOM 357 N ASN A 29 7.402 6.096 2.704 1.00 0.00 N ATOM 358 CA ASN A 29 7.487 6.827 3.974 1.00 0.00 C ATOM 359 C ASN A 29 6.369 6.313 4.917 1.00 0.00 C ATOM 360 O ASN A 29 5.249 6.152 4.436 1.00 0.00 O ATOM 361 CB ASN A 29 7.333 8.336 3.710 1.00 0.00 C ATOM 362 CG ASN A 29 8.307 8.889 2.671 1.00 0.00 C ATOM 363 OD1 ASN A 29 7.918 9.381 1.624 1.00 0.00 O ATOM 364 ND2 ASN A 29 9.599 8.851 2.931 1.00 0.00 N ATOM 0 H ASN A 29 6.451 6.076 2.336 1.00 0.00 H new ATOM 0 HA ASN A 29 8.455 6.661 4.446 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.314 8.534 3.379 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.474 8.874 4.647 1.00 0.00 H new ATOM 0 HD21 ASN A 29 10.266 9.231 2.259 1.00 0.00 H new ATOM 0 HD22 ASN A 29 9.932 8.441 3.804 1.00 0.00 H new ATOM 371 N PRO A 30 6.622 6.066 6.222 1.00 0.00 N ATOM 372 CA PRO A 30 5.692 5.471 7.198 1.00 0.00 C ATOM 373 C PRO A 30 4.170 5.547 6.908 1.00 0.00 C ATOM 374 O PRO A 30 3.487 4.527 6.865 1.00 0.00 O ATOM 375 CB PRO A 30 6.104 6.095 8.534 1.00 0.00 C ATOM 376 CG PRO A 30 7.630 6.156 8.398 1.00 0.00 C ATOM 377 CD PRO A 30 7.882 6.368 6.899 1.00 0.00 C ATOM 0 HA PRO A 30 5.794 4.386 7.169 1.00 0.00 H new ATOM 0 HB2 PRO A 30 5.667 7.083 8.675 1.00 0.00 H new ATOM 0 HB3 PRO A 30 5.794 5.485 9.382 1.00 0.00 H new ATOM 0 HG2 PRO A 30 8.047 6.972 8.988 1.00 0.00 H new ATOM 0 HG3 PRO A 30 8.096 5.236 8.751 1.00 0.00 H new ATOM 0 HD2 PRO A 30 8.194 7.393 6.699 1.00 0.00 H new ATOM 0 HD3 PRO A 30 8.680 5.716 6.543 1.00 0.00 H new ATOM 385 N TYR A 31 3.634 6.751 6.691 1.00 0.00 N ATOM 386 CA TYR A 31 2.231 6.999 6.315 1.00 0.00 C ATOM 387 C TYR A 31 1.770 6.288 5.014 1.00 0.00 C ATOM 388 O TYR A 31 0.706 5.675 4.997 1.00 0.00 O ATOM 389 CB TYR A 31 1.990 8.520 6.262 1.00 0.00 C ATOM 390 CG TYR A 31 2.201 9.204 7.607 1.00 0.00 C ATOM 391 CD1 TYR A 31 3.507 9.548 8.031 1.00 0.00 C ATOM 392 CD2 TYR A 31 1.140 9.237 8.540 1.00 0.00 C ATOM 393 CE1 TYR A 31 3.768 9.780 9.399 1.00 0.00 C ATOM 394 CE2 TYR A 31 1.401 9.491 9.903 1.00 0.00 C ATOM 395 CZ TYR A 31 2.719 9.716 10.334 1.00 0.00 C ATOM 396 OH TYR A 31 2.982 9.854 11.658 1.00 0.00 O ATOM 0 H TYR A 31 4.178 7.610 6.774 1.00 0.00 H new ATOM 0 HA TYR A 31 1.607 6.548 7.087 1.00 0.00 H new ATOM 0 HB2 TYR A 31 2.661 8.963 5.526 1.00 0.00 H new ATOM 0 HB3 TYR A 31 0.972 8.709 5.920 1.00 0.00 H new ATOM 0 HD1 TYR A 31 4.304 9.633 7.308 1.00 0.00 H new ATOM 0 HD2 TYR A 31 0.126 9.067 8.209 1.00 0.00 H new ATOM 0 HE1 TYR A 31 4.772 10.006 9.727 1.00 0.00 H new ATOM 0 HE2 TYR A 31 0.589 9.512 10.614 1.00 0.00 H new ATOM 0 HH TYR A 31 2.147 9.786 12.166 1.00 0.00 H new ATOM 406 N TYR A 32 2.550 6.348 3.927 1.00 0.00 N ATOM 407 CA TYR A 32 2.266 5.702 2.634 1.00 0.00 C ATOM 408 C TYR A 32 2.982 4.330 2.511 1.00 0.00 C ATOM 409 O TYR A 32 4.155 4.249 2.135 1.00 0.00 O ATOM 410 CB TYR A 32 2.600 6.680 1.480 1.00 0.00 C ATOM 411 CG TYR A 32 2.094 6.337 0.069 1.00 0.00 C ATOM 412 CD1 TYR A 32 2.103 5.012 -0.437 1.00 0.00 C ATOM 413 CD2 TYR A 32 1.659 7.384 -0.782 1.00 0.00 C ATOM 414 CE1 TYR A 32 1.623 4.737 -1.733 1.00 0.00 C ATOM 415 CE2 TYR A 32 1.248 7.110 -2.107 1.00 0.00 C ATOM 416 CZ TYR A 32 1.252 5.787 -2.582 1.00 0.00 C ATOM 417 OH TYR A 32 0.917 5.507 -3.870 1.00 0.00 O ATOM 0 H TYR A 32 3.429 6.866 3.921 1.00 0.00 H new ATOM 0 HA TYR A 32 1.202 5.474 2.568 1.00 0.00 H new ATOM 0 HB2 TYR A 32 2.203 7.659 1.748 1.00 0.00 H new ATOM 0 HB3 TYR A 32 3.684 6.779 1.430 1.00 0.00 H new ATOM 0 HD1 TYR A 32 2.481 4.207 0.176 1.00 0.00 H new ATOM 0 HD2 TYR A 32 1.641 8.400 -0.415 1.00 0.00 H new ATOM 0 HE1 TYR A 32 1.541 3.715 -2.072 1.00 0.00 H new ATOM 0 HE2 TYR A 32 0.932 7.916 -2.753 1.00 0.00 H new ATOM 0 HH TYR A 32 0.682 6.337 -4.335 1.00 0.00 H new ATOM 427 N SER A 33 2.227 3.248 2.748 1.00 0.00 N ATOM 428 CA SER A 33 2.586 1.864 2.385 1.00 0.00 C ATOM 429 C SER A 33 1.910 1.366 1.080 1.00 0.00 C ATOM 430 O SER A 33 0.705 1.551 0.874 1.00 0.00 O ATOM 431 CB SER A 33 2.303 0.926 3.560 1.00 0.00 C ATOM 432 OG SER A 33 2.795 -0.352 3.207 1.00 0.00 O ATOM 0 H SER A 33 1.321 3.311 3.212 1.00 0.00 H new ATOM 0 HA SER A 33 3.655 1.859 2.171 1.00 0.00 H new ATOM 0 HB2 SER A 33 2.789 1.288 4.466 1.00 0.00 H new ATOM 0 HB3 SER A 33 1.234 0.882 3.768 1.00 0.00 H new ATOM 0 HG SER A 33 2.045 -0.974 3.104 1.00 0.00 H new ATOM 438 N GLN A 34 2.696 0.767 0.180 1.00 0.00 N ATOM 439 CA GLN A 34 2.394 0.459 -1.226 1.00 0.00 C ATOM 440 C GLN A 34 2.414 -1.061 -1.547 1.00 0.00 C ATOM 441 O GLN A 34 3.165 -1.840 -0.959 1.00 0.00 O ATOM 442 CB GLN A 34 3.382 1.268 -2.088 1.00 0.00 C ATOM 443 CG GLN A 34 2.994 1.378 -3.575 1.00 0.00 C ATOM 444 CD GLN A 34 3.871 2.375 -4.332 1.00 0.00 C ATOM 445 OE1 GLN A 34 4.886 2.034 -4.912 1.00 0.00 O ATOM 446 NE2 GLN A 34 3.507 3.644 -4.361 1.00 0.00 N ATOM 0 H GLN A 34 3.635 0.460 0.434 1.00 0.00 H new ATOM 0 HA GLN A 34 1.368 0.750 -1.453 1.00 0.00 H new ATOM 0 HB2 GLN A 34 3.468 2.272 -1.673 1.00 0.00 H new ATOM 0 HB3 GLN A 34 4.368 0.808 -2.016 1.00 0.00 H new ATOM 0 HG2 GLN A 34 3.076 0.397 -4.043 1.00 0.00 H new ATOM 0 HG3 GLN A 34 1.950 1.683 -3.654 1.00 0.00 H new ATOM 0 HE21 GLN A 34 2.659 3.942 -3.879 1.00 0.00 H new ATOM 0 HE22 GLN A 34 4.074 4.326 -4.865 1.00 0.00 H new ATOM 455 N CYS A 35 1.554 -1.488 -2.471 1.00 0.00 N ATOM 456 CA CYS A 35 1.305 -2.883 -2.846 1.00 0.00 C ATOM 457 C CYS A 35 2.406 -3.469 -3.768 1.00 0.00 C ATOM 458 O CYS A 35 2.164 -3.684 -4.960 1.00 0.00 O ATOM 459 CB CYS A 35 -0.110 -2.931 -3.448 1.00 0.00 C ATOM 460 SG CYS A 35 -0.841 -4.557 -3.699 1.00 0.00 S ATOM 0 H CYS A 35 0.981 -0.837 -3.008 1.00 0.00 H new ATOM 0 HA CYS A 35 1.353 -3.533 -1.972 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -0.773 -2.359 -2.799 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -0.086 -2.419 -4.410 1.00 0.00 H new ATOM 465 N LEU A 36 3.599 -3.704 -3.210 1.00 0.00 N ATOM 466 CA LEU A 36 4.689 -4.489 -3.810 1.00 0.00 C ATOM 467 C LEU A 36 4.806 -5.874 -3.128 1.00 0.00 C ATOM 468 O LEU A 36 3.868 -6.687 -3.259 1.00 0.00 O ATOM 469 CB LEU A 36 6.010 -3.690 -3.757 1.00 0.00 C ATOM 470 CG LEU A 36 6.172 -2.666 -4.901 1.00 0.00 C ATOM 471 CD1 LEU A 36 5.227 -1.455 -4.812 1.00 0.00 C ATOM 472 CD2 LEU A 36 7.611 -2.126 -4.924 1.00 0.00 C ATOM 473 OXT LEU A 36 5.831 -6.142 -2.453 1.00 0.00 O ATOM 0 H LEU A 36 3.844 -3.338 -2.290 1.00 0.00 H new ATOM 0 HA LEU A 36 4.463 -4.675 -4.860 1.00 0.00 H new ATOM 0 HB2 LEU A 36 6.067 -3.166 -2.803 1.00 0.00 H new ATOM 0 HB3 LEU A 36 6.846 -4.388 -3.787 1.00 0.00 H new ATOM 0 HG LEU A 36 5.921 -3.216 -5.808 1.00 0.00 H new ATOM 0 HD11 LEU A 36 5.410 -0.788 -5.655 1.00 0.00 H new ATOM 0 HD12 LEU A 36 4.193 -1.798 -4.838 1.00 0.00 H new ATOM 0 HD13 LEU A 36 5.408 -0.920 -3.880 1.00 0.00 H new ATOM 0 HD21 LEU A 36 7.716 -1.404 -5.734 1.00 0.00 H new ATOM 0 HD22 LEU A 36 7.832 -1.640 -3.974 1.00 0.00 H new ATOM 0 HD23 LEU A 36 8.307 -2.951 -5.080 1.00 0.00 H new