USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=2 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 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+ 157:sc= 0.414 (180deg=0.188) USER MOD Single : A 20 LYS NZ :NH3+ -167:sc= 0.513 (180deg=0.426) USER MOD Single : A 21 GLN : amide:sc= -1.16 X(o=-1.2,f=-0.96) USER MOD Single : A 22 GLN : amide:sc= -0.62 K(o=-0.62,f=-2.1) USER MOD Single : A 25 ASN : amide:sc= -0.512 X(o=-0.51,f=-0.39) USER MOD Single : A 26 ASN : amide:sc= -0.108 X(o=-0.11,f=0) USER MOD ----------------------------------------------------------------- ATOM 117 N ARG A 8 -6.073 9.669 -1.064 1.00 0.00 N ATOM 118 CA ARG A 8 -5.186 10.779 -1.366 1.00 0.00 C ATOM 119 C ARG A 8 -4.237 11.035 -0.193 1.00 0.00 C ATOM 120 O ARG A 8 -3.050 10.722 -0.271 1.00 0.00 O ATOM 121 CB ARG A 8 -5.980 12.055 -1.657 1.00 0.00 C ATOM 122 CG ARG A 8 -6.662 11.975 -3.024 1.00 0.00 C ATOM 123 CD ARG A 8 -6.396 13.241 -3.843 1.00 0.00 C ATOM 124 NE ARG A 8 -5.104 13.121 -4.555 1.00 0.00 N ATOM 125 CZ ARG A 8 -4.764 13.856 -5.622 1.00 0.00 C ATOM 126 NH1 ARG A 8 -5.616 14.768 -6.108 1.00 0.00 N ATOM 127 NH2 ARG A 8 -3.569 13.679 -6.204 1.00 0.00 N ATOM 0 HA ARG A 8 -4.611 10.512 -2.252 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.730 12.206 -0.881 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -5.314 12.917 -1.629 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -6.297 11.103 -3.566 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -7.736 11.842 -2.892 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -7.202 13.397 -4.560 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -6.380 14.112 -3.187 1.00 0.00 H new ATOM 0 HE ARG A 8 -4.431 12.436 -4.212 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -6.525 14.904 -5.666 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -5.356 15.327 -6.921 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -2.919 12.985 -5.834 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -3.310 14.238 -7.017 1.00 0.00 H new ATOM 138 N LYS A 9 -4.796 11.599 0.867 1.00 0.00 N ATOM 139 CA LYS A 9 -4.015 11.900 2.054 1.00 0.00 C ATOM 140 C LYS A 9 -3.164 10.683 2.421 1.00 0.00 C ATOM 141 O LYS A 9 -1.939 10.777 2.496 1.00 0.00 O ATOM 142 CB LYS A 9 -4.925 12.379 3.188 1.00 0.00 C ATOM 143 CG LYS A 9 -4.182 13.337 4.120 1.00 0.00 C ATOM 144 CD LYS A 9 -4.010 14.711 3.469 1.00 0.00 C ATOM 145 CE LYS A 9 -3.038 15.580 4.270 1.00 0.00 C ATOM 146 NZ LYS A 9 -3.776 16.599 5.051 1.00 0.00 N ATOM 0 H LYS A 9 -5.781 11.856 0.929 1.00 0.00 H new ATOM 0 HA LYS A 9 -3.328 12.723 1.859 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -5.800 12.877 2.771 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -5.287 11.522 3.755 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -4.732 13.440 5.055 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -3.205 12.923 4.369 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -3.641 14.591 2.450 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -4.977 15.209 3.401 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -2.450 14.954 4.941 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -2.336 16.069 3.594 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -3.101 17.180 5.589 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -4.318 17.207 4.404 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -4.428 16.127 5.710 1.00 0.00 H new ATOM 175 N ILE A 11 -1.844 8.725 1.020 1.00 0.00 N ATOM 176 CA ILE A 11 -0.658 8.665 0.182 1.00 0.00 C ATOM 177 C ILE A 11 0.323 9.757 0.615 1.00 0.00 C ATOM 178 O ILE A 11 0.849 9.718 1.727 1.00 0.00 O ATOM 179 CB ILE A 11 -1.043 8.737 -1.298 1.00 0.00 C ATOM 180 CG1 ILE A 11 -2.080 7.668 -1.647 1.00 0.00 C ATOM 181 CG2 ILE A 11 0.195 8.648 -2.191 1.00 0.00 C ATOM 182 CD1 ILE A 11 -3.444 8.300 -1.934 1.00 0.00 C ATOM 0 HA ILE A 11 -0.150 7.709 0.310 1.00 0.00 H new ATOM 0 HB ILE A 11 -1.505 9.706 -1.484 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.746 7.103 -2.518 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -2.169 6.960 -0.823 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -0.106 8.701 -3.237 1.00 0.00 H new ATOM 0 HG22 ILE A 11 0.867 9.475 -1.964 1.00 0.00 H new ATOM 0 HG23 ILE A 11 0.708 7.704 -2.009 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.163 7.518 -2.179 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -3.786 8.844 -1.053 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -3.356 8.989 -2.774 1.00 0.00 H new ATOM 193 N GLU A 12 0.539 10.705 -0.284 1.00 0.00 N ATOM 194 CA GLU A 12 1.447 11.805 -0.008 1.00 0.00 C ATOM 195 C GLU A 12 2.492 11.385 1.027 1.00 0.00 C ATOM 196 O GLU A 12 3.521 10.808 0.678 1.00 0.00 O ATOM 197 CB GLU A 12 0.682 13.045 0.457 1.00 0.00 C ATOM 198 CG GLU A 12 -0.129 13.652 -0.689 1.00 0.00 C ATOM 199 CD GLU A 12 0.043 15.172 -0.739 1.00 0.00 C ATOM 200 OE1 GLU A 12 -0.245 15.809 0.298 1.00 0.00 O ATOM 201 OE2 GLU A 12 0.457 15.662 -1.811 1.00 0.00 O ATOM 0 H GLU A 12 0.101 10.734 -1.205 1.00 0.00 H new ATOM 0 HA GLU A 12 1.964 12.063 -0.932 1.00 0.00 H new ATOM 0 HB2 GLU A 12 0.016 12.779 1.277 1.00 0.00 H new ATOM 0 HB3 GLU A 12 1.383 13.785 0.843 1.00 0.00 H new ATOM 0 HG2 GLU A 12 0.189 13.215 -1.636 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -1.183 13.406 -0.563 1.00 0.00 H new ATOM 206 N ILE A 13 2.192 11.689 2.281 1.00 0.00 N ATOM 207 CA ILE A 13 3.092 11.350 3.370 1.00 0.00 C ATOM 208 C ILE A 13 3.704 9.973 3.109 1.00 0.00 C ATOM 209 O ILE A 13 4.919 9.848 2.959 1.00 0.00 O ATOM 210 CB ILE A 13 2.370 11.458 4.715 1.00 0.00 C ATOM 211 CG1 ILE A 13 2.128 12.920 5.092 1.00 0.00 C ATOM 212 CG2 ILE A 13 3.131 10.702 5.806 1.00 0.00 C ATOM 213 CD1 ILE A 13 3.449 13.640 5.375 1.00 0.00 C ATOM 0 H ILE A 13 1.338 12.167 2.567 1.00 0.00 H new ATOM 0 HA ILE A 13 3.916 12.061 3.419 1.00 0.00 H new ATOM 0 HB ILE A 13 1.392 10.986 4.618 1.00 0.00 H new ATOM 0 HG12 ILE A 13 1.601 13.425 4.283 1.00 0.00 H new ATOM 0 HG13 ILE A 13 1.486 12.971 5.972 1.00 0.00 H new ATOM 0 HG21 ILE A 13 2.598 10.794 6.752 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.208 9.649 5.533 1.00 0.00 H new ATOM 0 HG23 ILE A 13 4.131 11.123 5.911 1.00 0.00 H new ATOM 0 HD11 ILE A 13 3.248 14.678 5.641 1.00 0.00 H new ATOM 0 HD12 ILE A 13 3.962 13.147 6.200 1.00 0.00 H new ATOM 0 HD13 ILE A 13 4.078 13.608 4.486 1.00 0.00 H new ATOM 224 N GLU A 14 2.836 8.973 3.062 1.00 0.00 N ATOM 225 CA GLU A 14 3.276 7.609 2.823 1.00 0.00 C ATOM 226 C GLU A 14 4.306 7.576 1.692 1.00 0.00 C ATOM 227 O GLU A 14 5.373 6.981 1.835 1.00 0.00 O ATOM 228 CB GLU A 14 2.089 6.697 2.511 1.00 0.00 C ATOM 229 CG GLU A 14 1.550 6.044 3.785 1.00 0.00 C ATOM 230 CD GLU A 14 1.926 4.562 3.843 1.00 0.00 C ATOM 231 OE1 GLU A 14 1.149 3.756 3.285 1.00 0.00 O ATOM 232 OE2 GLU A 14 2.981 4.267 4.444 1.00 0.00 O ATOM 0 H GLU A 14 1.829 9.080 3.186 1.00 0.00 H new ATOM 0 HA GLU A 14 3.749 7.235 3.731 1.00 0.00 H new ATOM 0 HB2 GLU A 14 1.298 7.274 2.031 1.00 0.00 H new ATOM 0 HB3 GLU A 14 2.394 5.926 1.804 1.00 0.00 H new ATOM 0 HG2 GLU A 14 1.950 6.559 4.659 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.466 6.149 3.821 1.00 0.00 H new ATOM 237 N LYS A 15 3.950 8.221 0.591 1.00 0.00 N ATOM 238 CA LYS A 15 4.829 8.273 -0.565 1.00 0.00 C ATOM 239 C LYS A 15 6.113 9.018 -0.190 1.00 0.00 C ATOM 240 O LYS A 15 7.213 8.531 -0.444 1.00 0.00 O ATOM 241 CB LYS A 15 4.099 8.873 -1.768 1.00 0.00 C ATOM 242 CG LYS A 15 4.343 8.040 -3.027 1.00 0.00 C ATOM 243 CD LYS A 15 3.808 6.617 -2.857 1.00 0.00 C ATOM 244 CE LYS A 15 3.540 5.965 -4.215 1.00 0.00 C ATOM 245 NZ LYS A 15 2.756 4.721 -4.047 1.00 0.00 N ATOM 0 H LYS A 15 3.064 8.713 0.475 1.00 0.00 H new ATOM 0 HA LYS A 15 5.120 7.267 -0.868 1.00 0.00 H new ATOM 0 HB2 LYS A 15 3.030 8.923 -1.562 1.00 0.00 H new ATOM 0 HB3 LYS A 15 4.440 9.895 -1.932 1.00 0.00 H new ATOM 0 HG2 LYS A 15 3.859 8.515 -3.880 1.00 0.00 H new ATOM 0 HG3 LYS A 15 5.411 8.007 -3.244 1.00 0.00 H new ATOM 0 HD2 LYS A 15 4.528 6.019 -2.298 1.00 0.00 H new ATOM 0 HD3 LYS A 15 2.888 6.638 -2.272 1.00 0.00 H new ATOM 0 HE2 LYS A 15 2.999 6.659 -4.858 1.00 0.00 H new ATOM 0 HE3 LYS A 15 4.485 5.742 -4.711 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 2.583 4.291 -4.978 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 3.287 4.054 -3.451 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 1.847 4.942 -3.594 1.00 0.00 H new ATOM 255 N GLN A 16 5.928 10.186 0.407 1.00 0.00 N ATOM 256 CA GLN A 16 7.057 11.003 0.818 1.00 0.00 C ATOM 257 C GLN A 16 8.041 10.170 1.641 1.00 0.00 C ATOM 258 O GLN A 16 9.210 10.042 1.275 1.00 0.00 O ATOM 259 CB GLN A 16 6.589 12.231 1.600 1.00 0.00 C ATOM 260 CG GLN A 16 7.139 13.518 0.982 1.00 0.00 C ATOM 261 CD GLN A 16 6.282 13.966 -0.204 1.00 0.00 C ATOM 262 OE1 GLN A 16 6.567 13.677 -1.354 1.00 0.00 O ATOM 263 NE2 GLN A 16 5.219 14.689 0.140 1.00 0.00 N ATOM 0 H GLN A 16 5.013 10.586 0.616 1.00 0.00 H new ATOM 0 HA GLN A 16 7.570 11.357 -0.076 1.00 0.00 H new ATOM 0 HB2 GLN A 16 5.500 12.266 1.611 1.00 0.00 H new ATOM 0 HB3 GLN A 16 6.916 12.153 2.637 1.00 0.00 H new ATOM 0 HG2 GLN A 16 7.164 14.306 1.735 1.00 0.00 H new ATOM 0 HG3 GLN A 16 8.166 13.358 0.653 1.00 0.00 H new ATOM 0 HE21 GLN A 16 5.039 14.895 1.123 1.00 0.00 H new ATOM 0 HE22 GLN A 16 4.585 15.037 -0.579 1.00 0.00 H new ATOM 270 N GLU A 17 7.535 9.627 2.738 1.00 0.00 N ATOM 271 CA GLU A 17 8.356 8.810 3.616 1.00 0.00 C ATOM 272 C GLU A 17 8.803 7.538 2.895 1.00 0.00 C ATOM 273 O GLU A 17 9.993 7.233 2.847 1.00 0.00 O ATOM 274 CB GLU A 17 7.609 8.473 4.908 1.00 0.00 C ATOM 275 CG GLU A 17 8.402 8.927 6.136 1.00 0.00 C ATOM 276 CD GLU A 17 9.113 7.744 6.796 1.00 0.00 C ATOM 277 OE1 GLU A 17 9.717 6.952 6.042 1.00 0.00 O ATOM 278 OE2 GLU A 17 9.035 7.660 8.041 1.00 0.00 O ATOM 0 H GLU A 17 6.567 9.737 3.039 1.00 0.00 H new ATOM 0 HA GLU A 17 9.244 9.382 3.886 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.632 8.956 4.903 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.434 7.398 4.961 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.135 9.679 5.843 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.730 9.399 6.853 1.00 0.00 H new ATOM 283 N LYS A 18 7.824 6.829 2.350 1.00 0.00 N ATOM 284 CA LYS A 18 8.102 5.597 1.633 1.00 0.00 C ATOM 285 C LYS A 18 8.834 5.925 0.329 1.00 0.00 C ATOM 286 O LYS A 18 9.564 6.911 0.254 1.00 0.00 O ATOM 287 CB LYS A 18 6.817 4.793 1.431 1.00 0.00 C ATOM 288 CG LYS A 18 6.051 4.645 2.747 1.00 0.00 C ATOM 289 CD LYS A 18 6.342 3.292 3.400 1.00 0.00 C ATOM 290 CE LYS A 18 6.044 3.334 4.901 1.00 0.00 C ATOM 291 NZ LYS A 18 5.046 2.302 5.260 1.00 0.00 N ATOM 0 H LYS A 18 6.838 7.085 2.391 1.00 0.00 H new ATOM 0 HA LYS A 18 8.762 4.957 2.218 1.00 0.00 H new ATOM 0 HB2 LYS A 18 6.186 5.288 0.693 1.00 0.00 H new ATOM 0 HB3 LYS A 18 7.059 3.807 1.034 1.00 0.00 H new ATOM 0 HG2 LYS A 18 6.331 5.449 3.427 1.00 0.00 H new ATOM 0 HG3 LYS A 18 4.981 4.741 2.562 1.00 0.00 H new ATOM 0 HD2 LYS A 18 5.738 2.518 2.927 1.00 0.00 H new ATOM 0 HD3 LYS A 18 7.386 3.024 3.240 1.00 0.00 H new ATOM 0 HE2 LYS A 18 6.963 3.172 5.465 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.671 4.320 5.176 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 5.134 2.070 6.270 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 4.089 2.663 5.070 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 5.212 1.446 4.693 1.00 0.00 H new ATOM 301 N GLU A 19 8.612 5.078 -0.666 1.00 0.00 N ATOM 302 CA GLU A 19 9.241 5.266 -1.962 1.00 0.00 C ATOM 303 C GLU A 19 10.765 5.246 -1.820 1.00 0.00 C ATOM 304 O GLU A 19 11.398 4.216 -2.040 1.00 0.00 O ATOM 305 CB GLU A 19 8.767 6.564 -2.618 1.00 0.00 C ATOM 306 CG GLU A 19 7.462 6.345 -3.387 1.00 0.00 C ATOM 307 CD GLU A 19 7.361 7.300 -4.578 1.00 0.00 C ATOM 308 OE1 GLU A 19 7.576 8.510 -4.356 1.00 0.00 O ATOM 309 OE2 GLU A 19 7.071 6.796 -5.684 1.00 0.00 O ATOM 0 H GLU A 19 8.006 4.260 -0.600 1.00 0.00 H new ATOM 0 HA GLU A 19 8.946 4.442 -2.611 1.00 0.00 H new ATOM 0 HB2 GLU A 19 8.620 7.329 -1.855 1.00 0.00 H new ATOM 0 HB3 GLU A 19 9.535 6.934 -3.297 1.00 0.00 H new ATOM 0 HG2 GLU A 19 7.411 5.314 -3.737 1.00 0.00 H new ATOM 0 HG3 GLU A 19 6.613 6.498 -2.721 1.00 0.00 H new ATOM 314 N LYS A 20 11.307 6.398 -1.455 1.00 0.00 N ATOM 315 CA LYS A 20 12.745 6.526 -1.282 1.00 0.00 C ATOM 316 C LYS A 20 13.286 5.268 -0.600 1.00 0.00 C ATOM 317 O LYS A 20 14.122 4.563 -1.164 1.00 0.00 O ATOM 318 CB LYS A 20 13.082 7.821 -0.539 1.00 0.00 C ATOM 319 CG LYS A 20 12.450 9.030 -1.232 1.00 0.00 C ATOM 320 CD LYS A 20 11.320 9.619 -0.383 1.00 0.00 C ATOM 321 CE LYS A 20 11.796 9.900 1.043 1.00 0.00 C ATOM 322 NZ LYS A 20 11.567 11.320 1.395 1.00 0.00 N ATOM 0 H LYS A 20 10.778 7.251 -1.274 1.00 0.00 H new ATOM 0 HA LYS A 20 13.240 6.603 -2.250 1.00 0.00 H new ATOM 0 HB2 LYS A 20 12.725 7.758 0.489 1.00 0.00 H new ATOM 0 HB3 LYS A 20 14.164 7.948 -0.493 1.00 0.00 H new ATOM 0 HG2 LYS A 20 13.210 9.790 -1.410 1.00 0.00 H new ATOM 0 HG3 LYS A 20 12.061 8.733 -2.206 1.00 0.00 H new ATOM 0 HD2 LYS A 20 10.961 10.542 -0.839 1.00 0.00 H new ATOM 0 HD3 LYS A 20 10.479 8.926 -0.360 1.00 0.00 H new ATOM 0 HE2 LYS A 20 11.265 9.255 1.744 1.00 0.00 H new ATOM 0 HE3 LYS A 20 12.856 9.663 1.132 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 12.086 11.550 2.266 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 11.903 11.928 0.621 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 10.551 11.481 1.545 1.00 0.00 H new ATOM 332 N GLN A 21 12.788 5.024 0.603 1.00 0.00 N ATOM 333 CA GLN A 21 13.211 3.863 1.367 1.00 0.00 C ATOM 334 C GLN A 21 12.769 2.577 0.667 1.00 0.00 C ATOM 335 O GLN A 21 13.517 1.601 0.623 1.00 0.00 O ATOM 336 CB GLN A 21 12.672 3.922 2.798 1.00 0.00 C ATOM 337 CG GLN A 21 13.465 4.920 3.642 1.00 0.00 C ATOM 338 CD GLN A 21 12.614 6.141 3.993 1.00 0.00 C ATOM 339 OE1 GLN A 21 11.553 6.041 4.589 1.00 0.00 O ATOM 340 NE2 GLN A 21 13.134 7.298 3.593 1.00 0.00 N ATOM 0 H GLN A 21 12.095 5.611 1.068 1.00 0.00 H new ATOM 0 HA GLN A 21 14.300 3.867 1.424 1.00 0.00 H new ATOM 0 HB2 GLN A 21 11.620 4.208 2.783 1.00 0.00 H new ATOM 0 HB3 GLN A 21 12.726 2.932 3.252 1.00 0.00 H new ATOM 0 HG2 GLN A 21 13.808 4.436 4.557 1.00 0.00 H new ATOM 0 HG3 GLN A 21 14.354 5.237 3.097 1.00 0.00 H new ATOM 0 HE21 GLN A 21 14.026 7.312 3.099 1.00 0.00 H new ATOM 0 HE22 GLN A 21 12.641 8.171 3.781 1.00 0.00 H new ATOM 347 N GLN A 22 11.556 2.616 0.135 1.00 0.00 N ATOM 348 CA GLN A 22 11.006 1.467 -0.561 1.00 0.00 C ATOM 349 C GLN A 22 11.995 0.960 -1.614 1.00 0.00 C ATOM 350 O GLN A 22 13.100 1.486 -1.736 1.00 0.00 O ATOM 351 CB GLN A 22 9.656 1.803 -1.195 1.00 0.00 C ATOM 352 CG GLN A 22 8.580 0.807 -0.759 1.00 0.00 C ATOM 353 CD GLN A 22 8.491 0.729 0.767 1.00 0.00 C ATOM 354 OE1 GLN A 22 8.945 1.604 1.486 1.00 0.00 O ATOM 355 NE2 GLN A 22 7.884 -0.364 1.218 1.00 0.00 N ATOM 0 H GLN A 22 10.939 3.427 0.173 1.00 0.00 H new ATOM 0 HA GLN A 22 10.840 0.673 0.167 1.00 0.00 H new ATOM 0 HB2 GLN A 22 9.358 2.812 -0.911 1.00 0.00 H new ATOM 0 HB3 GLN A 22 9.748 1.792 -2.281 1.00 0.00 H new ATOM 0 HG2 GLN A 22 7.615 1.106 -1.168 1.00 0.00 H new ATOM 0 HG3 GLN A 22 8.806 -0.179 -1.165 1.00 0.00 H new ATOM 0 HE21 GLN A 22 7.527 -1.057 0.560 1.00 0.00 H new ATOM 0 HE22 GLN A 22 7.775 -0.510 2.222 1.00 0.00 H new ATOM 362 N ALA A 23 11.561 -0.056 -2.346 1.00 0.00 N ATOM 363 CA ALA A 23 12.394 -0.639 -3.384 1.00 0.00 C ATOM 364 C ALA A 23 13.601 -1.323 -2.738 1.00 0.00 C ATOM 365 O ALA A 23 13.669 -2.550 -2.685 1.00 0.00 O ATOM 366 CB ALA A 23 12.804 0.447 -4.381 1.00 0.00 C ATOM 0 H ALA A 23 10.644 -0.490 -2.241 1.00 0.00 H new ATOM 0 HA ALA A 23 11.842 -1.398 -3.938 1.00 0.00 H new ATOM 0 HB1 ALA A 23 13.429 0.009 -5.159 1.00 0.00 H new ATOM 0 HB2 ALA A 23 11.912 0.881 -4.833 1.00 0.00 H new ATOM 0 HB3 ALA A 23 13.363 1.225 -3.862 1.00 0.00 H new ATOM 372 N GLU A 24 14.524 -0.499 -2.265 1.00 0.00 N ATOM 373 CA GLU A 24 15.725 -1.009 -1.625 1.00 0.00 C ATOM 374 C GLU A 24 15.363 -1.775 -0.351 1.00 0.00 C ATOM 375 O GLU A 24 16.149 -2.589 0.133 1.00 0.00 O ATOM 376 CB GLU A 24 16.709 0.122 -1.323 1.00 0.00 C ATOM 377 CG GLU A 24 17.988 -0.027 -2.151 1.00 0.00 C ATOM 378 CD GLU A 24 17.660 -0.355 -3.610 1.00 0.00 C ATOM 379 OE1 GLU A 24 18.488 -0.111 -4.500 1.00 0.00 O ATOM 0 H GLU A 24 14.465 0.518 -2.312 1.00 0.00 H new ATOM 0 HA GLU A 24 16.215 -1.698 -2.314 1.00 0.00 H new ATOM 0 HB2 GLU A 24 16.242 1.083 -1.539 1.00 0.00 H new ATOM 0 HB3 GLU A 24 16.957 0.120 -0.261 1.00 0.00 H new ATOM 0 HG2 GLU A 24 18.567 0.896 -2.103 1.00 0.00 H new ATOM 0 HG3 GLU A 24 18.610 -0.816 -1.728 1.00 0.00 H new ATOM 386 N ASN A 25 14.174 -1.488 0.157 1.00 0.00 N ATOM 387 CA ASN A 25 13.699 -2.140 1.365 1.00 0.00 C ATOM 388 C ASN A 25 12.648 -3.189 0.995 1.00 0.00 C ATOM 389 O ASN A 25 11.905 -3.659 1.854 1.00 0.00 O ATOM 390 CB ASN A 25 13.046 -1.132 2.314 1.00 0.00 C ATOM 391 CG ASN A 25 13.971 -0.807 3.489 1.00 0.00 C ATOM 392 OD1 ASN A 25 14.578 -1.676 4.093 1.00 0.00 O ATOM 393 ND2 ASN A 25 14.045 0.489 3.778 1.00 0.00 N ATOM 0 H ASN A 25 13.525 -0.812 -0.246 1.00 0.00 H new ATOM 0 HA ASN A 25 14.555 -2.599 1.859 1.00 0.00 H new ATOM 0 HB2 ASN A 25 12.807 -0.218 1.771 1.00 0.00 H new ATOM 0 HB3 ASN A 25 12.105 -1.536 2.688 1.00 0.00 H new ATOM 0 HD21 ASN A 25 14.637 0.807 4.546 1.00 0.00 H new ATOM 0 HD22 ASN A 25 13.510 1.165 3.232 1.00 0.00 H new ATOM 399 N ASN A 26 12.620 -3.524 -0.287 1.00 0.00 N ATOM 400 CA ASN A 26 11.673 -4.509 -0.781 1.00 0.00 C ATOM 401 C ASN A 26 12.397 -5.837 -1.010 1.00 0.00 C ATOM 402 O ASN A 26 11.886 -6.896 -0.651 1.00 0.00 O ATOM 403 CB ASN A 26 11.065 -4.066 -2.114 1.00 0.00 C ATOM 404 CG ASN A 26 9.566 -3.791 -1.969 1.00 0.00 C ATOM 405 OD1 ASN A 26 8.739 -4.308 -2.701 1.00 0.00 O ATOM 406 ND2 ASN A 26 9.264 -2.950 -0.984 1.00 0.00 N ATOM 0 H ASN A 26 13.237 -3.131 -0.998 1.00 0.00 H new ATOM 0 HA ASN A 26 10.881 -4.617 -0.040 1.00 0.00 H new ATOM 0 HB2 ASN A 26 11.571 -3.167 -2.468 1.00 0.00 H new ATOM 0 HB3 ASN A 26 11.226 -4.839 -2.866 1.00 0.00 H new ATOM 0 HD21 ASN A 26 8.291 -2.703 -0.805 1.00 0.00 H new ATOM 0 HD22 ASN A 26 10.006 -2.552 -0.408 1.00 0.00 H new