USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 159 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 15 CYS SG : rot -5:sc= -1.12 USER MOD Set 1.2: A 18 CYS SG : rot 180:sc= 0.101 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.52 X(o=-2.5,f=-2.4) USER MOD Single : A 11 LYS NZ :NH3+ 160:sc=-0.00531 (180deg=-0.431) USER MOD Single : A 14 LYS NZ :NH3+ -158:sc= -0.982 (180deg=-1.33) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.0165 K(o=-0.016,f=-1.3) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.0423 K(o=-0.042,f=-1.7!) USER MOD Single : A 28 CYS SG : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 99 N LYS A 11 -2.498 -10.266 -2.734 1.00 0.00 N ATOM 100 CA LYS A 11 -3.407 -9.136 -2.576 1.00 0.00 C ATOM 101 C LYS A 11 -3.773 -8.539 -3.931 1.00 0.00 C ATOM 102 O LYS A 11 -3.099 -8.762 -4.937 1.00 0.00 O ATOM 103 CB LYS A 11 -2.770 -8.063 -1.689 1.00 0.00 C ATOM 104 CG LYS A 11 -3.086 -8.228 -0.213 1.00 0.00 C ATOM 105 CD LYS A 11 -2.193 -7.353 0.650 1.00 0.00 C ATOM 106 CE LYS A 11 -2.510 -7.519 2.128 1.00 0.00 C ATOM 107 NZ LYS A 11 -2.168 -6.297 2.909 1.00 0.00 N ATOM 0 HA LYS A 11 -4.318 -9.498 -2.100 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.689 -8.086 -1.825 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.112 -7.082 -2.018 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.130 -7.973 -0.033 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.959 -9.272 0.073 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.149 -7.608 0.470 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.320 -6.309 0.365 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.570 -7.743 2.249 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.957 -8.370 2.525 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.689 -6.303 3.809 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.146 -6.282 3.100 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -2.431 -5.451 2.363 1.00 0.00 H new ATOM 121 N PRO A 12 -4.865 -7.761 -3.960 1.00 0.00 N ATOM 122 CA PRO A 12 -5.344 -7.114 -5.185 1.00 0.00 C ATOM 123 C PRO A 12 -4.416 -5.998 -5.652 1.00 0.00 C ATOM 124 O PRO A 12 -4.412 -5.632 -6.828 1.00 0.00 O ATOM 125 CB PRO A 12 -6.704 -6.544 -4.777 1.00 0.00 C ATOM 126 CG PRO A 12 -6.607 -6.350 -3.303 1.00 0.00 C ATOM 127 CD PRO A 12 -5.716 -7.452 -2.799 1.00 0.00 C ATOM 0 HA PRO A 12 -5.393 -7.811 -6.022 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -6.908 -5.603 -5.288 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.513 -7.228 -5.034 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.190 -5.371 -3.065 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.591 -6.400 -2.837 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.125 -7.130 -1.942 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.292 -8.321 -2.481 1.00 0.00 H new ATOM 135 N PHE A 13 -3.631 -5.461 -4.725 1.00 0.00 N ATOM 136 CA PHE A 13 -2.699 -4.385 -5.042 1.00 0.00 C ATOM 137 C PHE A 13 -1.475 -4.440 -4.132 1.00 0.00 C ATOM 138 O PHE A 13 -1.572 -4.210 -2.926 1.00 0.00 O ATOM 139 CB PHE A 13 -3.389 -3.026 -4.905 1.00 0.00 C ATOM 140 CG PHE A 13 -4.580 -2.866 -5.806 1.00 0.00 C ATOM 141 CD1 PHE A 13 -5.807 -3.406 -5.457 1.00 0.00 C ATOM 142 CD2 PHE A 13 -4.472 -2.174 -7.002 1.00 0.00 C ATOM 143 CE1 PHE A 13 -6.904 -3.261 -6.285 1.00 0.00 C ATOM 144 CE2 PHE A 13 -5.566 -2.025 -7.834 1.00 0.00 C ATOM 145 CZ PHE A 13 -6.784 -2.568 -7.474 1.00 0.00 C ATOM 0 H PHE A 13 -3.621 -5.753 -3.748 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.370 -4.515 -6.073 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.705 -2.890 -3.871 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -2.669 -2.238 -5.124 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -5.907 -3.946 -4.527 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.522 -1.746 -7.287 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -7.854 -3.689 -6.003 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -5.468 -1.485 -8.764 1.00 0.00 H new ATOM 0 HZ PHE A 13 -7.641 -2.451 -8.121 1.00 0.00 H new ATOM 155 N LYS A 14 -0.323 -4.748 -4.718 1.00 0.00 N ATOM 156 CA LYS A 14 0.921 -4.833 -3.963 1.00 0.00 C ATOM 157 C LYS A 14 2.036 -4.061 -4.661 1.00 0.00 C ATOM 158 O LYS A 14 1.996 -3.855 -5.874 1.00 0.00 O ATOM 159 CB LYS A 14 1.334 -6.296 -3.785 1.00 0.00 C ATOM 160 CG LYS A 14 1.119 -7.145 -5.026 1.00 0.00 C ATOM 161 CD LYS A 14 1.535 -8.587 -4.794 1.00 0.00 C ATOM 162 CE LYS A 14 3.001 -8.806 -5.138 1.00 0.00 C ATOM 163 NZ LYS A 14 3.884 -8.601 -3.957 1.00 0.00 N ATOM 0 H LYS A 14 -0.225 -4.943 -5.714 1.00 0.00 H new ATOM 0 HA LYS A 14 0.753 -4.387 -2.983 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.387 -6.336 -3.506 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.769 -6.726 -2.958 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.068 -7.110 -5.314 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.691 -6.729 -5.856 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.361 -8.854 -3.752 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.915 -9.248 -5.400 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.137 -9.817 -5.522 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.294 -8.121 -5.934 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.850 -8.389 -4.278 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.526 -7.807 -3.389 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.894 -9.464 -3.377 1.00 0.00 H new ATOM 177 N CYS A 15 3.030 -3.637 -3.888 1.00 0.00 N ATOM 178 CA CYS A 15 4.157 -2.888 -4.432 1.00 0.00 C ATOM 179 C CYS A 15 4.951 -3.740 -5.418 1.00 0.00 C ATOM 180 O CYS A 15 5.071 -4.953 -5.248 1.00 0.00 O ATOM 181 CB CYS A 15 5.071 -2.410 -3.303 1.00 0.00 C ATOM 182 SG CYS A 15 6.368 -1.248 -3.838 1.00 0.00 S ATOM 0 H CYS A 15 3.078 -3.799 -2.882 1.00 0.00 H new ATOM 0 HA CYS A 15 3.763 -2.021 -4.963 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.463 -1.931 -2.536 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.543 -3.277 -2.840 1.00 0.00 H new ATOM 0 HG CYS A 15 6.331 -1.122 -5.131 1.00 0.00 H new ATOM 187 N GLU A 16 5.490 -3.096 -6.448 1.00 0.00 N ATOM 188 CA GLU A 16 6.272 -3.795 -7.461 1.00 0.00 C ATOM 189 C GLU A 16 7.747 -3.843 -7.073 1.00 0.00 C ATOM 190 O GLU A 16 8.509 -4.657 -7.593 1.00 0.00 O ATOM 191 CB GLU A 16 6.114 -3.111 -8.821 1.00 0.00 C ATOM 192 CG GLU A 16 7.085 -1.964 -9.042 1.00 0.00 C ATOM 193 CD GLU A 16 7.082 -1.465 -10.474 1.00 0.00 C ATOM 194 OE1 GLU A 16 7.710 -2.119 -11.332 1.00 0.00 O ATOM 195 OE2 GLU A 16 6.451 -0.419 -10.736 1.00 0.00 O ATOM 0 H GLU A 16 5.400 -2.092 -6.603 1.00 0.00 H new ATOM 0 HA GLU A 16 5.899 -4.817 -7.530 1.00 0.00 H new ATOM 0 HB2 GLU A 16 6.254 -3.851 -9.609 1.00 0.00 H new ATOM 0 HB3 GLU A 16 5.095 -2.736 -8.913 1.00 0.00 H new ATOM 0 HG2 GLU A 16 6.828 -1.142 -8.374 1.00 0.00 H new ATOM 0 HG3 GLU A 16 8.091 -2.288 -8.776 1.00 0.00 H new ATOM 202 N GLU A 17 8.140 -2.965 -6.155 1.00 0.00 N ATOM 203 CA GLU A 17 9.523 -2.908 -5.698 1.00 0.00 C ATOM 204 C GLU A 17 9.820 -4.038 -4.716 1.00 0.00 C ATOM 205 O GLU A 17 10.659 -4.900 -4.979 1.00 0.00 O ATOM 206 CB GLU A 17 9.810 -1.557 -5.039 1.00 0.00 C ATOM 207 CG GLU A 17 9.983 -0.419 -6.031 1.00 0.00 C ATOM 208 CD GLU A 17 8.668 0.246 -6.391 1.00 0.00 C ATOM 209 OE1 GLU A 17 7.615 -0.413 -6.259 1.00 0.00 O ATOM 210 OE2 GLU A 17 8.692 1.424 -6.804 1.00 0.00 O ATOM 0 H GLU A 17 7.521 -2.285 -5.714 1.00 0.00 H new ATOM 0 HA GLU A 17 10.170 -3.026 -6.567 1.00 0.00 H new ATOM 0 HB2 GLU A 17 8.994 -1.314 -4.359 1.00 0.00 H new ATOM 0 HB3 GLU A 17 10.714 -1.642 -4.435 1.00 0.00 H new ATOM 0 HG2 GLU A 17 10.659 0.325 -5.610 1.00 0.00 H new ATOM 0 HG3 GLU A 17 10.453 -0.800 -6.937 1.00 0.00 H new ATOM 217 N CYS A 18 9.126 -4.027 -3.583 1.00 0.00 N ATOM 218 CA CYS A 18 9.314 -5.049 -2.561 1.00 0.00 C ATOM 219 C CYS A 18 8.204 -6.094 -2.626 1.00 0.00 C ATOM 220 O CYS A 18 8.470 -7.295 -2.676 1.00 0.00 O ATOM 221 CB CYS A 18 9.346 -4.410 -1.171 1.00 0.00 C ATOM 222 SG CYS A 18 7.948 -3.293 -0.834 1.00 0.00 S ATOM 0 H CYS A 18 8.428 -3.321 -3.350 1.00 0.00 H new ATOM 0 HA CYS A 18 10.267 -5.544 -2.749 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.355 -5.200 -0.420 1.00 0.00 H new ATOM 0 HB3 CYS A 18 10.277 -3.854 -1.060 1.00 0.00 H new ATOM 0 HG CYS A 18 8.063 -2.804 0.365 1.00 0.00 H new ATOM 227 N GLY A 19 6.959 -5.628 -2.625 1.00 0.00 N ATOM 228 CA GLY A 19 5.827 -6.535 -2.685 1.00 0.00 C ATOM 229 C GLY A 19 4.818 -6.276 -1.584 1.00 0.00 C ATOM 230 O GLY A 19 3.941 -7.102 -1.328 1.00 0.00 O ATOM 0 H GLY A 19 6.714 -4.639 -2.584 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.337 -6.436 -3.654 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.184 -7.562 -2.612 1.00 0.00 H new ATOM 234 N LYS A 20 4.942 -5.127 -0.928 1.00 0.00 N ATOM 235 CA LYS A 20 4.034 -4.761 0.152 1.00 0.00 C ATOM 236 C LYS A 20 2.598 -5.145 -0.189 1.00 0.00 C ATOM 237 O LYS A 20 2.266 -5.370 -1.352 1.00 0.00 O ATOM 238 CB LYS A 20 4.119 -3.258 0.430 1.00 0.00 C ATOM 239 CG LYS A 20 3.865 -2.893 1.882 1.00 0.00 C ATOM 240 CD LYS A 20 5.157 -2.855 2.682 1.00 0.00 C ATOM 241 CE LYS A 20 4.904 -3.106 4.160 1.00 0.00 C ATOM 242 NZ LYS A 20 6.159 -3.440 4.889 1.00 0.00 N ATOM 0 H LYS A 20 5.663 -4.433 -1.126 1.00 0.00 H new ATOM 0 HA LYS A 20 4.334 -5.308 1.046 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.107 -2.899 0.141 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.395 -2.739 -0.198 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.376 -1.920 1.933 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.182 -3.617 2.326 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.847 -3.606 2.297 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.638 -1.885 2.553 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.450 -2.221 4.606 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.190 -3.922 4.273 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.944 -3.604 5.893 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 6.580 -4.299 4.480 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.831 -2.651 4.803 1.00 0.00 H new ATOM 256 N GLY A 21 1.751 -5.218 0.832 1.00 0.00 N ATOM 257 CA GLY A 21 0.360 -5.573 0.619 1.00 0.00 C ATOM 258 C GLY A 21 -0.570 -4.384 0.753 1.00 0.00 C ATOM 259 O GLY A 21 -0.418 -3.567 1.661 1.00 0.00 O ATOM 0 H GLY A 21 2.003 -5.038 1.804 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.247 -6.008 -0.374 1.00 0.00 H new ATOM 0 HA3 GLY A 21 0.070 -6.340 1.337 1.00 0.00 H new ATOM 263 N PHE A 22 -1.536 -4.285 -0.155 1.00 0.00 N ATOM 264 CA PHE A 22 -2.493 -3.185 -0.135 1.00 0.00 C ATOM 265 C PHE A 22 -3.835 -3.621 -0.716 1.00 0.00 C ATOM 266 O PHE A 22 -3.939 -4.676 -1.343 1.00 0.00 O ATOM 267 CB PHE A 22 -1.947 -1.992 -0.923 1.00 0.00 C ATOM 268 CG PHE A 22 -0.576 -1.562 -0.486 1.00 0.00 C ATOM 269 CD1 PHE A 22 -0.361 -1.083 0.796 1.00 0.00 C ATOM 270 CD2 PHE A 22 0.499 -1.638 -1.358 1.00 0.00 C ATOM 271 CE1 PHE A 22 0.900 -0.687 1.201 1.00 0.00 C ATOM 272 CE2 PHE A 22 1.762 -1.244 -0.958 1.00 0.00 C ATOM 273 CZ PHE A 22 1.963 -0.767 0.322 1.00 0.00 C ATOM 0 H PHE A 22 -1.676 -4.953 -0.913 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.645 -2.888 0.903 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -1.918 -2.249 -1.982 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -2.634 -1.152 -0.817 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.188 -1.018 1.487 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.348 -2.009 -2.361 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.054 -0.316 2.203 1.00 0.00 H new ATOM 0 HE2 PHE A 22 2.591 -1.309 -1.647 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.949 -0.457 0.635 1.00 0.00 H new ATOM 283 N TYR A 23 -4.859 -2.802 -0.504 1.00 0.00 N ATOM 284 CA TYR A 23 -6.195 -3.104 -1.003 1.00 0.00 C ATOM 285 C TYR A 23 -6.651 -2.052 -2.010 1.00 0.00 C ATOM 286 O TYR A 23 -7.394 -2.350 -2.945 1.00 0.00 O ATOM 287 CB TYR A 23 -7.190 -3.181 0.156 1.00 0.00 C ATOM 288 CG TYR A 23 -7.350 -4.573 0.725 1.00 0.00 C ATOM 289 CD1 TYR A 23 -6.298 -5.480 0.698 1.00 0.00 C ATOM 290 CD2 TYR A 23 -8.552 -4.979 1.292 1.00 0.00 C ATOM 291 CE1 TYR A 23 -6.440 -6.753 1.217 1.00 0.00 C ATOM 292 CE2 TYR A 23 -8.702 -6.249 1.814 1.00 0.00 C ATOM 293 CZ TYR A 23 -7.643 -7.133 1.774 1.00 0.00 C ATOM 294 OH TYR A 23 -7.788 -8.399 2.292 1.00 0.00 O ATOM 0 H TYR A 23 -4.789 -1.924 0.010 1.00 0.00 H new ATOM 0 HA TYR A 23 -6.157 -4.070 -1.506 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -6.864 -2.509 0.949 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -8.161 -2.823 -0.186 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -5.354 -5.185 0.264 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -9.383 -4.290 1.325 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -5.613 -7.447 1.187 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -9.643 -6.549 2.251 1.00 0.00 H new ATOM 0 HH TYR A 23 -8.695 -8.505 2.647 1.00 0.00 H new ATOM 304 N THR A 24 -6.198 -0.817 -1.812 1.00 0.00 N ATOM 305 CA THR A 24 -6.558 0.280 -2.701 1.00 0.00 C ATOM 306 C THR A 24 -5.347 0.774 -3.483 1.00 0.00 C ATOM 307 O THR A 24 -4.317 1.112 -2.902 1.00 0.00 O ATOM 308 CB THR A 24 -7.166 1.460 -1.918 1.00 0.00 C ATOM 309 OG1 THR A 24 -6.214 1.964 -0.974 1.00 0.00 O ATOM 310 CG2 THR A 24 -8.432 1.033 -1.191 1.00 0.00 C ATOM 0 H THR A 24 -5.581 -0.552 -1.044 1.00 0.00 H new ATOM 0 HA THR A 24 -7.302 -0.108 -3.397 1.00 0.00 H new ATOM 0 HB THR A 24 -7.422 2.245 -2.629 1.00 0.00 H new ATOM 0 HG1 THR A 24 -6.607 2.715 -0.482 1.00 0.00 H new ATOM 0 HG21 THR A 24 -8.843 1.883 -0.646 1.00 0.00 H new ATOM 0 HG22 THR A 24 -9.165 0.678 -1.915 1.00 0.00 H new ATOM 0 HG23 THR A 24 -8.197 0.232 -0.490 1.00 0.00 H new ATOM 318 N ASN A 25 -5.478 0.813 -4.805 1.00 0.00 N ATOM 319 CA ASN A 25 -4.393 1.266 -5.668 1.00 0.00 C ATOM 320 C ASN A 25 -3.691 2.480 -5.067 1.00 0.00 C ATOM 321 O ASN A 25 -2.481 2.462 -4.841 1.00 0.00 O ATOM 322 CB ASN A 25 -4.930 1.610 -7.059 1.00 0.00 C ATOM 323 CG ASN A 25 -3.865 1.499 -8.133 1.00 0.00 C ATOM 324 OD1 ASN A 25 -2.679 1.353 -7.835 1.00 0.00 O ATOM 325 ND2 ASN A 25 -4.284 1.568 -9.391 1.00 0.00 N ATOM 0 H ASN A 25 -6.325 0.536 -5.302 1.00 0.00 H new ATOM 0 HA ASN A 25 -3.669 0.456 -5.755 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -5.757 0.943 -7.301 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -5.330 2.624 -7.051 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -3.613 1.500 -10.156 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -5.277 1.689 -9.592 1.00 0.00 H new ATOM 332 N SER A 26 -4.459 3.534 -4.810 1.00 0.00 N ATOM 333 CA SER A 26 -3.911 4.758 -4.238 1.00 0.00 C ATOM 334 C SER A 26 -2.830 4.440 -3.209 1.00 0.00 C ATOM 335 O SER A 26 -1.699 4.913 -3.316 1.00 0.00 O ATOM 336 CB SER A 26 -5.022 5.585 -3.588 1.00 0.00 C ATOM 337 OG SER A 26 -6.058 5.863 -4.513 1.00 0.00 O ATOM 0 H SER A 26 -5.463 3.565 -4.989 1.00 0.00 H new ATOM 0 HA SER A 26 -3.462 5.337 -5.045 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.429 5.045 -2.733 1.00 0.00 H new ATOM 0 HB3 SER A 26 -4.609 6.519 -3.208 1.00 0.00 H new ATOM 0 HG SER A 26 -6.757 6.391 -4.073 1.00 0.00 H new ATOM 343 N GLN A 27 -3.188 3.637 -2.213 1.00 0.00 N ATOM 344 CA GLN A 27 -2.249 3.256 -1.164 1.00 0.00 C ATOM 345 C GLN A 27 -0.972 2.676 -1.761 1.00 0.00 C ATOM 346 O GLN A 27 0.129 3.149 -1.475 1.00 0.00 O ATOM 347 CB GLN A 27 -2.892 2.239 -0.219 1.00 0.00 C ATOM 348 CG GLN A 27 -3.633 2.875 0.946 1.00 0.00 C ATOM 349 CD GLN A 27 -2.707 3.272 2.079 1.00 0.00 C ATOM 350 OE1 GLN A 27 -1.548 2.859 2.123 1.00 0.00 O ATOM 351 NE2 GLN A 27 -3.215 4.078 3.004 1.00 0.00 N ATOM 0 H GLN A 27 -4.121 3.238 -2.110 1.00 0.00 H new ATOM 0 HA GLN A 27 -1.990 4.152 -0.600 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -3.586 1.618 -0.785 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -2.118 1.578 0.171 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -4.168 3.757 0.593 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -4.381 2.176 1.321 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -4.181 4.396 2.928 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -2.639 4.379 3.790 1.00 0.00 H new ATOM 360 N CYS A 28 -1.125 1.651 -2.591 1.00 0.00 N ATOM 361 CA CYS A 28 0.017 1.005 -3.228 1.00 0.00 C ATOM 362 C CYS A 28 0.980 2.042 -3.797 1.00 0.00 C ATOM 363 O CYS A 28 2.197 1.914 -3.663 1.00 0.00 O ATOM 364 CB CYS A 28 -0.455 0.066 -4.339 1.00 0.00 C ATOM 365 SG CYS A 28 0.876 -0.567 -5.386 1.00 0.00 S ATOM 0 H CYS A 28 -2.029 1.249 -2.839 1.00 0.00 H new ATOM 0 HA CYS A 28 0.543 0.424 -2.471 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.981 -0.776 -3.889 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.175 0.594 -4.964 1.00 0.00 H new ATOM 0 HG CYS A 28 0.378 -1.353 -6.294 1.00 0.00 H new ATOM 371 N TYR A 29 0.427 3.069 -4.434 1.00 0.00 N ATOM 372 CA TYR A 29 1.237 4.126 -5.028 1.00 0.00 C ATOM 373 C TYR A 29 1.915 4.964 -3.948 1.00 0.00 C ATOM 374 O TYR A 29 3.116 5.227 -4.013 1.00 0.00 O ATOM 375 CB TYR A 29 0.372 5.022 -5.916 1.00 0.00 C ATOM 376 CG TYR A 29 1.172 5.930 -6.822 1.00 0.00 C ATOM 377 CD1 TYR A 29 2.010 5.406 -7.798 1.00 0.00 C ATOM 378 CD2 TYR A 29 1.091 7.312 -6.700 1.00 0.00 C ATOM 379 CE1 TYR A 29 2.744 6.232 -8.628 1.00 0.00 C ATOM 380 CE2 TYR A 29 1.820 8.145 -7.526 1.00 0.00 C ATOM 381 CZ TYR A 29 2.645 7.601 -8.488 1.00 0.00 C ATOM 382 OH TYR A 29 3.374 8.428 -9.312 1.00 0.00 O ATOM 0 H TYR A 29 -0.579 3.192 -4.552 1.00 0.00 H new ATOM 0 HA TYR A 29 2.009 3.658 -5.638 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -0.278 4.395 -6.526 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -0.274 5.631 -5.284 1.00 0.00 H new ATOM 0 HD1 TYR A 29 2.089 4.335 -7.910 1.00 0.00 H new ATOM 0 HD2 TYR A 29 0.447 7.742 -5.947 1.00 0.00 H new ATOM 0 HE1 TYR A 29 3.391 5.808 -9.382 1.00 0.00 H new ATOM 0 HE2 TYR A 29 1.744 9.217 -7.419 1.00 0.00 H new ATOM 0 HH TYR A 29 3.189 9.363 -9.083 1.00 0.00 H new ATOM 392 N SER A 30 1.137 5.379 -2.954 1.00 0.00 N ATOM 393 CA SER A 30 1.660 6.190 -1.861 1.00 0.00 C ATOM 394 C SER A 30 2.962 5.604 -1.325 1.00 0.00 C ATOM 395 O SER A 30 3.917 6.332 -1.049 1.00 0.00 O ATOM 396 CB SER A 30 0.630 6.289 -0.734 1.00 0.00 C ATOM 397 OG SER A 30 -0.298 7.331 -0.981 1.00 0.00 O ATOM 0 H SER A 30 0.142 5.167 -2.883 1.00 0.00 H new ATOM 0 HA SER A 30 1.863 7.189 -2.247 1.00 0.00 H new ATOM 0 HB2 SER A 30 0.100 5.341 -0.637 1.00 0.00 H new ATOM 0 HB3 SER A 30 1.139 6.468 0.213 1.00 0.00 H new ATOM 0 HG SER A 30 -0.946 7.372 -0.247 1.00 0.00 H new ATOM 403 N HIS A 31 2.994 4.283 -1.180 1.00 0.00 N ATOM 404 CA HIS A 31 4.180 3.597 -0.678 1.00 0.00 C ATOM 405 C HIS A 31 5.266 3.536 -1.748 1.00 0.00 C ATOM 406 O HIS A 31 6.415 3.898 -1.499 1.00 0.00 O ATOM 407 CB HIS A 31 3.820 2.184 -0.217 1.00 0.00 C ATOM 408 CG HIS A 31 4.982 1.239 -0.225 1.00 0.00 C ATOM 409 ND1 HIS A 31 5.714 0.937 0.904 1.00 0.00 N ATOM 410 CD2 HIS A 31 5.535 0.524 -1.233 1.00 0.00 C ATOM 411 CE1 HIS A 31 6.669 0.080 0.591 1.00 0.00 C ATOM 412 NE2 HIS A 31 6.582 -0.187 -0.700 1.00 0.00 N ATOM 0 H HIS A 31 2.213 3.666 -1.403 1.00 0.00 H new ATOM 0 HA HIS A 31 4.564 4.161 0.172 1.00 0.00 H new ATOM 0 HB2 HIS A 31 3.409 2.233 0.791 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.036 1.789 -0.862 1.00 0.00 H new ATOM 0 HD2 HIS A 31 5.213 0.515 -2.264 1.00 0.00 H new ATOM 0 HE1 HIS A 31 7.397 -0.332 1.274 1.00 0.00 H new ATOM 0 HE2 HIS A 31 7.193 -0.819 -1.217 1.00 0.00 H new ATOM 420 N GLN A 32 4.893 3.074 -2.937 1.00 0.00 N ATOM 421 CA GLN A 32 5.836 2.963 -4.043 1.00 0.00 C ATOM 422 C GLN A 32 6.788 4.155 -4.068 1.00 0.00 C ATOM 423 O GLN A 32 8.007 3.989 -4.024 1.00 0.00 O ATOM 424 CB GLN A 32 5.086 2.866 -5.373 1.00 0.00 C ATOM 425 CG GLN A 32 5.824 2.061 -6.430 1.00 0.00 C ATOM 426 CD GLN A 32 5.051 1.957 -7.730 1.00 0.00 C ATOM 427 OE1 GLN A 32 5.202 2.789 -8.624 1.00 0.00 O ATOM 428 NE2 GLN A 32 4.215 0.931 -7.842 1.00 0.00 N ATOM 0 H GLN A 32 3.945 2.771 -3.159 1.00 0.00 H new ATOM 0 HA GLN A 32 6.422 2.056 -3.898 1.00 0.00 H new ATOM 0 HB2 GLN A 32 4.110 2.412 -5.198 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.906 3.872 -5.754 1.00 0.00 H new ATOM 0 HG2 GLN A 32 6.792 2.524 -6.623 1.00 0.00 H new ATOM 0 HG3 GLN A 32 6.020 1.059 -6.047 1.00 0.00 H new ATOM 0 HE21 GLN A 32 4.121 0.264 -7.076 1.00 0.00 H new ATOM 0 HE22 GLN A 32 3.668 0.810 -8.694 1.00 0.00 H new