USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 121 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 22 GLN :FLIP amide:sc= -2.65! F(o=-9.4,f=-8.4!) USER MOD Set 1.2: A 25 ASN : amide:sc= -5.25! C(o=-8.4!,f=-17!) USER MOD Set 1.3: A 26 ASN : amide:sc= -0.474 X(o=-8.4,f=-8.8) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= -0.359 X(o=-0.36,f=0.06) USER MOD ----------------------------------------------------------------- ATOM 117 N ARG A 8 -6.120 10.154 -0.572 1.00 0.00 N ATOM 118 CA ARG A 8 -5.170 11.068 -1.181 1.00 0.00 C ATOM 119 C ARG A 8 -4.229 11.640 -0.120 1.00 0.00 C ATOM 120 O ARG A 8 -3.023 11.739 -0.343 1.00 0.00 O ATOM 121 CB ARG A 8 -5.889 12.218 -1.889 1.00 0.00 C ATOM 122 CG ARG A 8 -6.517 11.747 -3.202 1.00 0.00 C ATOM 123 CD ARG A 8 -6.024 12.590 -4.380 1.00 0.00 C ATOM 124 NE ARG A 8 -7.009 13.650 -4.692 1.00 0.00 N ATOM 125 CZ ARG A 8 -6.899 14.498 -5.723 1.00 0.00 C ATOM 126 NH1 ARG A 8 -5.846 14.416 -6.548 1.00 0.00 N ATOM 127 NH2 ARG A 8 -7.842 15.428 -5.929 1.00 0.00 N ATOM 0 HA ARG A 8 -4.594 10.507 -1.917 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.662 12.624 -1.237 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -5.184 13.025 -2.088 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -6.270 10.699 -3.372 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -7.603 11.812 -3.133 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -5.060 13.038 -4.139 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -5.871 11.956 -5.253 1.00 0.00 H new ATOM 0 HE ARG A 8 -7.823 13.740 -4.084 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -5.129 13.708 -6.391 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -5.762 15.062 -7.333 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -8.643 15.490 -5.301 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -7.758 16.074 -6.714 1.00 0.00 H new ATOM 138 N LYS A 9 -4.814 12.002 1.012 1.00 0.00 N ATOM 139 CA LYS A 9 -4.044 12.562 2.108 1.00 0.00 C ATOM 140 C LYS A 9 -3.211 11.455 2.759 1.00 0.00 C ATOM 141 O LYS A 9 -2.092 11.696 3.206 1.00 0.00 O ATOM 142 CB LYS A 9 -4.960 13.299 3.087 1.00 0.00 C ATOM 143 CG LYS A 9 -4.461 13.146 4.526 1.00 0.00 C ATOM 144 CD LYS A 9 -5.085 11.918 5.194 1.00 0.00 C ATOM 145 CE LYS A 9 -4.322 11.540 6.466 1.00 0.00 C ATOM 146 NZ LYS A 9 -4.684 12.450 7.576 1.00 0.00 N ATOM 0 H LYS A 9 -5.814 11.918 1.194 1.00 0.00 H new ATOM 0 HA LYS A 9 -3.345 13.312 1.737 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -5.004 14.356 2.824 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -5.974 12.908 3.006 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -3.375 13.055 4.531 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.708 14.041 5.098 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -6.128 12.122 5.438 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -5.079 11.079 4.499 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -4.551 10.511 6.742 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -3.249 11.590 6.282 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -4.158 12.180 8.432 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -4.444 13.428 7.316 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -5.705 12.382 7.762 1.00 0.00 H new ATOM 175 N ILE A 11 -1.791 8.786 1.397 1.00 0.00 N ATOM 176 CA ILE A 11 -0.573 8.561 0.636 1.00 0.00 C ATOM 177 C ILE A 11 0.360 9.762 0.808 1.00 0.00 C ATOM 178 O ILE A 11 0.850 10.018 1.907 1.00 0.00 O ATOM 179 CB ILE A 11 -0.905 8.246 -0.825 1.00 0.00 C ATOM 180 CG1 ILE A 11 -1.895 7.083 -0.923 1.00 0.00 C ATOM 181 CG2 ILE A 11 0.368 7.985 -1.632 1.00 0.00 C ATOM 182 CD1 ILE A 11 -3.297 7.586 -1.272 1.00 0.00 C ATOM 0 HA ILE A 11 -0.043 7.687 1.015 1.00 0.00 H new ATOM 0 HB ILE A 11 -1.390 9.119 -1.262 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.558 6.377 -1.682 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -1.923 6.544 0.024 1.00 0.00 H new ATOM 0 HG21 ILE A 11 0.104 7.764 -2.666 1.00 0.00 H new ATOM 0 HG22 ILE A 11 1.006 8.868 -1.601 1.00 0.00 H new ATOM 0 HG23 ILE A 11 0.902 7.137 -1.204 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -3.982 6.740 -1.336 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -3.640 8.273 -0.498 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -3.270 8.104 -2.231 1.00 0.00 H new ATOM 193 N GLU A 12 0.580 10.464 -0.293 1.00 0.00 N ATOM 194 CA GLU A 12 1.445 11.630 -0.278 1.00 0.00 C ATOM 195 C GLU A 12 2.521 11.478 0.800 1.00 0.00 C ATOM 196 O GLU A 12 3.564 10.871 0.560 1.00 0.00 O ATOM 197 CB GLU A 12 0.636 12.911 -0.066 1.00 0.00 C ATOM 198 CG GLU A 12 -0.048 13.348 -1.363 1.00 0.00 C ATOM 199 CD GLU A 12 -0.067 14.873 -1.487 1.00 0.00 C ATOM 200 OE1 GLU A 12 1.016 15.470 -1.304 1.00 0.00 O ATOM 201 OE2 GLU A 12 -1.163 15.406 -1.763 1.00 0.00 O ATOM 0 H GLU A 12 0.173 10.247 -1.203 1.00 0.00 H new ATOM 0 HA GLU A 12 1.936 11.706 -1.248 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -0.114 12.748 0.708 1.00 0.00 H new ATOM 0 HB3 GLU A 12 1.292 13.706 0.289 1.00 0.00 H new ATOM 0 HG2 GLU A 12 0.475 12.917 -2.217 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -1.068 12.965 -1.387 1.00 0.00 H new ATOM 206 N ILE A 13 2.232 12.039 1.965 1.00 0.00 N ATOM 207 CA ILE A 13 3.161 11.973 3.079 1.00 0.00 C ATOM 208 C ILE A 13 3.827 10.596 3.101 1.00 0.00 C ATOM 209 O ILE A 13 5.032 10.481 2.881 1.00 0.00 O ATOM 210 CB ILE A 13 2.455 12.337 4.387 1.00 0.00 C ATOM 211 CG1 ILE A 13 2.244 13.848 4.495 1.00 0.00 C ATOM 212 CG2 ILE A 13 3.214 11.776 5.592 1.00 0.00 C ATOM 213 CD1 ILE A 13 3.580 14.579 4.646 1.00 0.00 C ATOM 0 H ILE A 13 1.366 12.542 2.161 1.00 0.00 H new ATOM 0 HA ILE A 13 3.956 12.709 2.957 1.00 0.00 H new ATOM 0 HB ILE A 13 1.468 11.875 4.383 1.00 0.00 H new ATOM 0 HG12 ILE A 13 1.725 14.211 3.608 1.00 0.00 H new ATOM 0 HG13 ILE A 13 1.606 14.069 5.350 1.00 0.00 H new ATOM 0 HG21 ILE A 13 2.692 12.048 6.510 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.269 10.690 5.514 1.00 0.00 H new ATOM 0 HG23 ILE A 13 4.222 12.190 5.612 1.00 0.00 H new ATOM 0 HD11 ILE A 13 3.401 15.652 4.721 1.00 0.00 H new ATOM 0 HD12 ILE A 13 4.085 14.232 5.547 1.00 0.00 H new ATOM 0 HD13 ILE A 13 4.206 14.375 3.778 1.00 0.00 H new ATOM 224 N GLU A 14 3.013 9.584 3.370 1.00 0.00 N ATOM 225 CA GLU A 14 3.509 8.220 3.424 1.00 0.00 C ATOM 226 C GLU A 14 4.521 7.978 2.302 1.00 0.00 C ATOM 227 O GLU A 14 5.589 7.412 2.536 1.00 0.00 O ATOM 228 CB GLU A 14 2.358 7.216 3.349 1.00 0.00 C ATOM 229 CG GLU A 14 1.711 7.019 4.722 1.00 0.00 C ATOM 230 CD GLU A 14 1.747 5.547 5.139 1.00 0.00 C ATOM 231 OE1 GLU A 14 2.820 4.932 4.957 1.00 0.00 O ATOM 232 OE2 GLU A 14 0.701 5.071 5.630 1.00 0.00 O ATOM 0 H GLU A 14 2.014 9.683 3.553 1.00 0.00 H new ATOM 0 HA GLU A 14 4.014 8.075 4.379 1.00 0.00 H new ATOM 0 HB2 GLU A 14 1.610 7.567 2.638 1.00 0.00 H new ATOM 0 HB3 GLU A 14 2.728 6.261 2.977 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.233 7.624 5.464 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.679 7.368 4.695 1.00 0.00 H new ATOM 237 N LYS A 15 4.151 8.418 1.109 1.00 0.00 N ATOM 238 CA LYS A 15 5.013 8.256 -0.050 1.00 0.00 C ATOM 239 C LYS A 15 6.257 9.131 0.120 1.00 0.00 C ATOM 240 O LYS A 15 7.381 8.639 0.047 1.00 0.00 O ATOM 241 CB LYS A 15 4.236 8.533 -1.338 1.00 0.00 C ATOM 242 CG LYS A 15 4.119 7.269 -2.190 1.00 0.00 C ATOM 243 CD LYS A 15 3.272 6.208 -1.483 1.00 0.00 C ATOM 244 CE LYS A 15 2.584 5.290 -2.495 1.00 0.00 C ATOM 245 NZ LYS A 15 2.169 4.024 -1.850 1.00 0.00 N ATOM 0 H LYS A 15 3.265 8.887 0.919 1.00 0.00 H new ATOM 0 HA LYS A 15 5.357 7.225 -0.129 1.00 0.00 H new ATOM 0 HB2 LYS A 15 3.241 8.905 -1.094 1.00 0.00 H new ATOM 0 HB3 LYS A 15 4.737 9.315 -1.908 1.00 0.00 H new ATOM 0 HG2 LYS A 15 3.671 7.515 -3.153 1.00 0.00 H new ATOM 0 HG3 LYS A 15 5.113 6.870 -2.394 1.00 0.00 H new ATOM 0 HD2 LYS A 15 3.903 5.616 -0.821 1.00 0.00 H new ATOM 0 HD3 LYS A 15 2.522 6.693 -0.859 1.00 0.00 H new ATOM 0 HE2 LYS A 15 1.713 5.792 -2.917 1.00 0.00 H new ATOM 0 HE3 LYS A 15 3.262 5.078 -3.322 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 1.704 3.413 -2.552 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 3.006 3.538 -1.468 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 1.505 4.230 -1.076 1.00 0.00 H new ATOM 255 N GLN A 16 6.012 10.414 0.342 1.00 0.00 N ATOM 256 CA GLN A 16 7.098 11.363 0.522 1.00 0.00 C ATOM 257 C GLN A 16 8.163 10.781 1.454 1.00 0.00 C ATOM 258 O GLN A 16 9.312 10.601 1.054 1.00 0.00 O ATOM 259 CB GLN A 16 6.577 12.699 1.054 1.00 0.00 C ATOM 260 CG GLN A 16 7.379 13.869 0.480 1.00 0.00 C ATOM 261 CD GLN A 16 6.466 15.054 0.158 1.00 0.00 C ATOM 262 OE1 GLN A 16 6.444 16.059 0.848 1.00 0.00 O ATOM 263 NE2 GLN A 16 5.717 14.880 -0.927 1.00 0.00 N ATOM 0 H GLN A 16 5.078 10.819 0.401 1.00 0.00 H new ATOM 0 HA GLN A 16 7.555 11.549 -0.450 1.00 0.00 H new ATOM 0 HB2 GLN A 16 5.525 12.813 0.794 1.00 0.00 H new ATOM 0 HB3 GLN A 16 6.639 12.710 2.142 1.00 0.00 H new ATOM 0 HG2 GLN A 16 8.142 14.177 1.195 1.00 0.00 H new ATOM 0 HG3 GLN A 16 7.899 13.550 -0.423 1.00 0.00 H new ATOM 0 HE21 GLN A 16 5.785 14.013 -1.460 1.00 0.00 H new ATOM 0 HE22 GLN A 16 5.075 15.614 -1.226 1.00 0.00 H new ATOM 270 N GLU A 17 7.742 10.500 2.679 1.00 0.00 N ATOM 271 CA GLU A 17 8.646 9.942 3.670 1.00 0.00 C ATOM 272 C GLU A 17 9.182 8.589 3.198 1.00 0.00 C ATOM 273 O GLU A 17 10.392 8.379 3.152 1.00 0.00 O ATOM 274 CB GLU A 17 7.956 9.813 5.030 1.00 0.00 C ATOM 275 CG GLU A 17 8.735 10.562 6.113 1.00 0.00 C ATOM 276 CD GLU A 17 8.273 12.017 6.214 1.00 0.00 C ATOM 277 OE1 GLU A 17 7.330 12.260 6.999 1.00 0.00 O ATOM 278 OE2 GLU A 17 8.872 12.853 5.504 1.00 0.00 O ATOM 0 H GLU A 17 6.788 10.648 3.007 1.00 0.00 H new ATOM 0 HA GLU A 17 9.488 10.623 3.789 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.942 10.209 4.967 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.871 8.760 5.300 1.00 0.00 H new ATOM 0 HG2 GLU A 17 8.598 10.066 7.074 1.00 0.00 H new ATOM 0 HG3 GLU A 17 9.801 10.530 5.887 1.00 0.00 H new ATOM 283 N LYS A 18 8.254 7.706 2.858 1.00 0.00 N ATOM 284 CA LYS A 18 8.617 6.379 2.391 1.00 0.00 C ATOM 285 C LYS A 18 9.224 6.485 0.989 1.00 0.00 C ATOM 286 O LYS A 18 9.833 7.498 0.648 1.00 0.00 O ATOM 287 CB LYS A 18 7.417 5.435 2.471 1.00 0.00 C ATOM 288 CG LYS A 18 6.758 5.501 3.850 1.00 0.00 C ATOM 289 CD LYS A 18 7.477 4.588 4.845 1.00 0.00 C ATOM 290 CE LYS A 18 6.506 4.059 5.904 1.00 0.00 C ATOM 291 NZ LYS A 18 7.223 3.221 6.891 1.00 0.00 N ATOM 0 H LYS A 18 7.250 7.884 2.897 1.00 0.00 H new ATOM 0 HA LYS A 18 9.379 5.943 3.037 1.00 0.00 H new ATOM 0 HB2 LYS A 18 6.690 5.700 1.704 1.00 0.00 H new ATOM 0 HB3 LYS A 18 7.739 4.414 2.266 1.00 0.00 H new ATOM 0 HG2 LYS A 18 6.774 6.528 4.216 1.00 0.00 H new ATOM 0 HG3 LYS A 18 5.711 5.207 3.771 1.00 0.00 H new ATOM 0 HD2 LYS A 18 7.932 3.752 4.314 1.00 0.00 H new ATOM 0 HD3 LYS A 18 8.285 5.136 5.329 1.00 0.00 H new ATOM 0 HE2 LYS A 18 6.021 4.893 6.410 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.719 3.476 5.426 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 6.550 2.870 7.602 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 7.666 2.415 6.406 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 7.958 3.789 7.360 1.00 0.00 H new ATOM 301 N GLU A 19 9.035 5.427 0.216 1.00 0.00 N ATOM 302 CA GLU A 19 9.556 5.388 -1.140 1.00 0.00 C ATOM 303 C GLU A 19 11.086 5.414 -1.121 1.00 0.00 C ATOM 304 O GLU A 19 11.730 4.394 -1.368 1.00 0.00 O ATOM 305 CB GLU A 19 8.999 6.542 -1.974 1.00 0.00 C ATOM 306 CG GLU A 19 7.518 6.326 -2.290 1.00 0.00 C ATOM 307 CD GLU A 19 7.155 6.920 -3.652 1.00 0.00 C ATOM 308 OE1 GLU A 19 7.034 8.162 -3.716 1.00 0.00 O ATOM 309 OE2 GLU A 19 7.005 6.118 -4.600 1.00 0.00 O ATOM 0 H GLU A 19 8.528 4.589 0.502 1.00 0.00 H new ATOM 0 HA GLU A 19 9.233 4.457 -1.606 1.00 0.00 H new ATOM 0 HB2 GLU A 19 9.126 7.480 -1.434 1.00 0.00 H new ATOM 0 HB3 GLU A 19 9.563 6.630 -2.902 1.00 0.00 H new ATOM 0 HG2 GLU A 19 7.293 5.260 -2.283 1.00 0.00 H new ATOM 0 HG3 GLU A 19 6.906 6.786 -1.514 1.00 0.00 H new ATOM 314 N LYS A 20 11.623 6.588 -0.827 1.00 0.00 N ATOM 315 CA LYS A 20 13.065 6.760 -0.774 1.00 0.00 C ATOM 316 C LYS A 20 13.696 5.533 -0.110 1.00 0.00 C ATOM 317 O LYS A 20 14.664 4.974 -0.623 1.00 0.00 O ATOM 318 CB LYS A 20 13.423 8.081 -0.091 1.00 0.00 C ATOM 319 CG LYS A 20 13.044 9.273 -0.971 1.00 0.00 C ATOM 320 CD LYS A 20 12.370 10.371 -0.146 1.00 0.00 C ATOM 321 CE LYS A 20 11.586 11.330 -1.046 1.00 0.00 C ATOM 322 NZ LYS A 20 12.228 12.663 -1.066 1.00 0.00 N ATOM 0 H LYS A 20 11.085 7.430 -0.623 1.00 0.00 H new ATOM 0 HA LYS A 20 13.478 6.827 -1.781 1.00 0.00 H new ATOM 0 HB2 LYS A 20 12.906 8.152 0.866 1.00 0.00 H new ATOM 0 HB3 LYS A 20 14.492 8.107 0.122 1.00 0.00 H new ATOM 0 HG2 LYS A 20 13.936 9.672 -1.454 1.00 0.00 H new ATOM 0 HG3 LYS A 20 12.372 8.945 -1.764 1.00 0.00 H new ATOM 0 HD2 LYS A 20 11.698 9.921 0.585 1.00 0.00 H new ATOM 0 HD3 LYS A 20 13.124 10.925 0.413 1.00 0.00 H new ATOM 0 HE2 LYS A 20 11.536 10.929 -2.058 1.00 0.00 H new ATOM 0 HE3 LYS A 20 10.561 11.419 -0.687 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 11.684 13.301 -1.681 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 12.254 13.050 -0.101 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 13.198 12.576 -1.430 1.00 0.00 H new ATOM 332 N GLN A 21 13.121 5.151 1.021 1.00 0.00 N ATOM 333 CA GLN A 21 13.615 4.002 1.760 1.00 0.00 C ATOM 334 C GLN A 21 13.135 2.704 1.106 1.00 0.00 C ATOM 335 O GLN A 21 13.894 1.743 0.998 1.00 0.00 O ATOM 336 CB GLN A 21 13.185 4.068 3.227 1.00 0.00 C ATOM 337 CG GLN A 21 13.988 5.126 3.986 1.00 0.00 C ATOM 338 CD GLN A 21 13.269 6.476 3.971 1.00 0.00 C ATOM 339 OE1 GLN A 21 12.322 6.712 4.704 1.00 0.00 O ATOM 340 NE2 GLN A 21 13.769 7.346 3.097 1.00 0.00 N ATOM 0 H GLN A 21 12.318 5.617 1.443 1.00 0.00 H new ATOM 0 HA GLN A 21 14.705 4.018 1.733 1.00 0.00 H new ATOM 0 HB2 GLN A 21 12.122 4.300 3.288 1.00 0.00 H new ATOM 0 HB3 GLN A 21 13.326 3.094 3.695 1.00 0.00 H new ATOM 0 HG2 GLN A 21 14.140 4.803 5.016 1.00 0.00 H new ATOM 0 HG3 GLN A 21 14.975 5.231 3.536 1.00 0.00 H new ATOM 0 HE21 GLN A 21 14.563 7.083 2.514 1.00 0.00 H new ATOM 0 HE22 GLN A 21 13.358 8.275 3.010 1.00 0.00 H new ATOM 347 N GLN A 22 11.879 2.719 0.687 1.00 0.00 N ATOM 348 CA GLN A 22 11.289 1.556 0.047 1.00 0.00 C ATOM 349 C GLN A 22 12.047 1.216 -1.238 1.00 0.00 C ATOM 350 O GLN A 22 12.981 1.922 -1.618 1.00 0.00 O ATOM 351 CB GLN A 22 9.803 1.781 -0.237 1.00 0.00 C ATOM 352 CG GLN A 22 8.940 0.769 0.521 1.00 0.00 C ATOM 353 CD GLN A 22 8.642 1.258 1.940 1.00 0.00 C ATOM 354 OE1 GLN A 22 9.340 0.636 2.884 1.00 0.00 O flip ATOM 355 NE2 GLN A 22 7.830 2.141 2.162 1.00 0.00 N flip ATOM 0 H GLN A 22 11.253 3.519 0.778 1.00 0.00 H new ATOM 0 HA GLN A 22 11.371 0.710 0.729 1.00 0.00 H new ATOM 0 HB2 GLN A 22 9.523 2.793 0.054 1.00 0.00 H new ATOM 0 HB3 GLN A 22 9.616 1.694 -1.307 1.00 0.00 H new ATOM 0 HG2 GLN A 22 8.005 0.608 -0.016 1.00 0.00 H new ATOM 0 HG3 GLN A 22 9.453 -0.192 0.564 1.00 0.00 H new ATOM 0 HE21 GLN A 22 7.327 2.578 1.389 1.00 0.00 H new ATOM 0 HE22 GLN A 22 7.654 2.443 3.120 1.00 0.00 H new ATOM 362 N ALA A 23 11.617 0.137 -1.873 1.00 0.00 N ATOM 363 CA ALA A 23 12.243 -0.306 -3.108 1.00 0.00 C ATOM 364 C ALA A 23 13.477 -1.148 -2.775 1.00 0.00 C ATOM 365 O ALA A 23 13.632 -2.257 -3.285 1.00 0.00 O ATOM 366 CB ALA A 23 12.584 0.910 -3.972 1.00 0.00 C ATOM 0 H ALA A 23 10.842 -0.445 -1.556 1.00 0.00 H new ATOM 0 HA ALA A 23 11.560 -0.933 -3.681 1.00 0.00 H new ATOM 0 HB1 ALA A 23 13.053 0.578 -4.898 1.00 0.00 H new ATOM 0 HB2 ALA A 23 11.671 1.459 -4.204 1.00 0.00 H new ATOM 0 HB3 ALA A 23 13.271 1.560 -3.430 1.00 0.00 H new ATOM 372 N GLU A 24 14.323 -0.590 -1.922 1.00 0.00 N ATOM 373 CA GLU A 24 15.538 -1.276 -1.515 1.00 0.00 C ATOM 374 C GLU A 24 15.266 -2.157 -0.294 1.00 0.00 C ATOM 375 O GLU A 24 16.030 -3.077 -0.006 1.00 0.00 O ATOM 376 CB GLU A 24 16.662 -0.278 -1.232 1.00 0.00 C ATOM 377 CG GLU A 24 18.031 -0.957 -1.318 1.00 0.00 C ATOM 378 CD GLU A 24 18.394 -1.281 -2.768 1.00 0.00 C ATOM 379 OE1 GLU A 24 19.067 -0.480 -3.432 1.00 0.00 O ATOM 0 H GLU A 24 14.191 0.330 -1.501 1.00 0.00 H new ATOM 0 HA GLU A 24 15.863 -1.916 -2.335 1.00 0.00 H new ATOM 0 HB2 GLU A 24 16.613 0.543 -1.947 1.00 0.00 H new ATOM 0 HB3 GLU A 24 16.528 0.155 -0.241 1.00 0.00 H new ATOM 0 HG2 GLU A 24 18.791 -0.306 -0.886 1.00 0.00 H new ATOM 0 HG3 GLU A 24 18.024 -1.874 -0.728 1.00 0.00 H new ATOM 386 N ASN A 25 14.176 -1.844 0.391 1.00 0.00 N ATOM 387 CA ASN A 25 13.795 -2.595 1.575 1.00 0.00 C ATOM 388 C ASN A 25 12.567 -3.451 1.256 1.00 0.00 C ATOM 389 O ASN A 25 11.838 -3.857 2.161 1.00 0.00 O ATOM 390 CB ASN A 25 13.432 -1.659 2.728 1.00 0.00 C ATOM 391 CG ASN A 25 12.213 -0.804 2.379 1.00 0.00 C ATOM 392 OD1 ASN A 25 11.291 -1.236 1.708 1.00 0.00 O ATOM 393 ND2 ASN A 25 12.261 0.432 2.868 1.00 0.00 N ATOM 0 H ASN A 25 13.545 -1.080 0.149 1.00 0.00 H new ATOM 0 HA ASN A 25 14.642 -3.216 1.868 1.00 0.00 H new ATOM 0 HB2 ASN A 25 13.225 -2.244 3.624 1.00 0.00 H new ATOM 0 HB3 ASN A 25 14.280 -1.013 2.957 1.00 0.00 H new ATOM 0 HD21 ASN A 25 11.495 1.082 2.688 1.00 0.00 H new ATOM 0 HD22 ASN A 25 13.063 0.730 3.423 1.00 0.00 H new ATOM 399 N ASN A 26 12.376 -3.701 -0.031 1.00 0.00 N ATOM 400 CA ASN A 26 11.249 -4.500 -0.479 1.00 0.00 C ATOM 401 C ASN A 26 11.767 -5.789 -1.120 1.00 0.00 C ATOM 402 O ASN A 26 11.266 -6.875 -0.831 1.00 0.00 O ATOM 403 CB ASN A 26 10.423 -3.750 -1.526 1.00 0.00 C ATOM 404 CG ASN A 26 9.126 -3.213 -0.919 1.00 0.00 C ATOM 405 OD1 ASN A 26 8.043 -3.378 -1.458 1.00 0.00 O ATOM 406 ND2 ASN A 26 9.294 -2.564 0.230 1.00 0.00 N ATOM 0 H ASN A 26 12.983 -3.364 -0.778 1.00 0.00 H new ATOM 0 HA ASN A 26 10.623 -4.716 0.387 1.00 0.00 H new ATOM 0 HB2 ASN A 26 11.007 -2.925 -1.932 1.00 0.00 H new ATOM 0 HB3 ASN A 26 10.191 -4.416 -2.357 1.00 0.00 H new ATOM 0 HD21 ASN A 26 8.488 -2.168 0.715 1.00 0.00 H new ATOM 0 HD22 ASN A 26 10.228 -2.462 0.626 1.00 0.00 H new