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 : amide:sc= -0.216! C(o=-0.51!,f=-4.2!) USER MOD Set 1.2: A 26 ASN : amide:sc= -0.292 K(o=-0.51,f=-1.6) 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+ -112:sc= 1.16 (180deg=-1.28) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= -0.0291 X(o=-0.029,f=0) USER MOD Single : A 25 ASN : amide:sc= 0.145 X(o=0.14,f=0) USER MOD ----------------------------------------------------------------- ATOM 117 N ARG A 8 -6.268 10.614 0.348 1.00 0.00 N ATOM 118 CA ARG A 8 -5.248 11.522 -0.149 1.00 0.00 C ATOM 119 C ARG A 8 -4.203 11.788 0.934 1.00 0.00 C ATOM 120 O ARG A 8 -3.009 11.850 0.648 1.00 0.00 O ATOM 121 CB ARG A 8 -5.863 12.850 -0.594 1.00 0.00 C ATOM 122 CG ARG A 8 -6.730 13.451 0.515 1.00 0.00 C ATOM 123 CD ARG A 8 -7.261 14.828 0.110 1.00 0.00 C ATOM 124 NE ARG A 8 -6.208 15.851 0.293 1.00 0.00 N ATOM 125 CZ ARG A 8 -6.330 17.130 -0.087 1.00 0.00 C ATOM 126 NH1 ARG A 8 -7.459 17.551 -0.673 1.00 0.00 N ATOM 127 NH2 ARG A 8 -5.321 17.989 0.119 1.00 0.00 N ATOM 0 HA ARG A 8 -4.773 11.050 -1.009 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -5.071 13.550 -0.862 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -6.466 12.694 -1.488 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -7.565 12.784 0.731 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -6.146 13.537 1.431 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -7.585 14.810 -0.931 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -8.134 15.081 0.711 1.00 0.00 H new ATOM 0 HE ARG A 8 -5.335 15.565 0.736 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -8.226 16.898 -0.830 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -7.551 18.525 -0.962 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -4.461 17.669 0.565 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -5.413 18.963 -0.170 1.00 0.00 H new ATOM 138 N LYS A 9 -4.689 11.939 2.158 1.00 0.00 N ATOM 139 CA LYS A 9 -3.811 12.199 3.286 1.00 0.00 C ATOM 140 C LYS A 9 -2.985 10.946 3.583 1.00 0.00 C ATOM 141 O LYS A 9 -1.804 11.039 3.909 1.00 0.00 O ATOM 142 CB LYS A 9 -4.614 12.704 4.485 1.00 0.00 C ATOM 143 CG LYS A 9 -3.991 13.974 5.068 1.00 0.00 C ATOM 144 CD LYS A 9 -4.086 15.136 4.078 1.00 0.00 C ATOM 145 CE LYS A 9 -2.920 16.109 4.260 1.00 0.00 C ATOM 146 NZ LYS A 9 -3.360 17.311 5.003 1.00 0.00 N ATOM 0 H LYS A 9 -5.680 11.886 2.393 1.00 0.00 H new ATOM 0 HA LYS A 9 -3.107 12.996 3.045 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -5.641 12.906 4.180 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -4.655 11.930 5.251 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -4.498 14.239 5.995 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -2.946 13.789 5.318 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -4.087 14.750 3.058 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -5.029 15.663 4.220 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -2.109 15.618 4.798 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -2.526 16.400 3.286 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -2.557 17.961 5.118 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -4.118 17.788 4.474 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -3.715 17.030 5.939 1.00 0.00 H new ATOM 175 N ILE A 11 -1.786 8.679 1.623 1.00 0.00 N ATOM 176 CA ILE A 11 -0.627 8.616 0.749 1.00 0.00 C ATOM 177 C ILE A 11 0.313 9.780 1.069 1.00 0.00 C ATOM 178 O ILE A 11 0.856 9.858 2.170 1.00 0.00 O ATOM 179 CB ILE A 11 -1.063 8.563 -0.716 1.00 0.00 C ATOM 180 CG1 ILE A 11 -2.077 7.440 -0.947 1.00 0.00 C ATOM 181 CG2 ILE A 11 0.146 8.443 -1.645 1.00 0.00 C ATOM 182 CD1 ILE A 11 -3.495 8.001 -1.082 1.00 0.00 C ATOM 0 HA ILE A 11 -0.068 7.697 0.925 1.00 0.00 H new ATOM 0 HB ILE A 11 -1.562 9.502 -0.957 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.813 6.887 -1.849 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -2.039 6.734 -0.117 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -0.193 8.407 -2.680 1.00 0.00 H new ATOM 0 HG22 ILE A 11 0.798 9.305 -1.506 1.00 0.00 H new ATOM 0 HG23 ILE A 11 0.695 7.531 -1.411 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.196 7.183 -1.245 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -3.764 8.533 -0.169 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -3.536 8.688 -1.927 1.00 0.00 H new ATOM 193 N GLU A 12 0.475 10.655 0.087 1.00 0.00 N ATOM 194 CA GLU A 12 1.340 11.811 0.252 1.00 0.00 C ATOM 195 C GLU A 12 2.418 11.523 1.299 1.00 0.00 C ATOM 196 O GLU A 12 3.459 10.952 0.981 1.00 0.00 O ATOM 197 CB GLU A 12 0.529 13.054 0.627 1.00 0.00 C ATOM 198 CG GLU A 12 -0.323 13.529 -0.553 1.00 0.00 C ATOM 199 CD GLU A 12 -0.211 15.045 -0.733 1.00 0.00 C ATOM 200 OE1 GLU A 12 0.939 15.534 -0.724 1.00 0.00 O ATOM 201 OE2 GLU A 12 -1.278 15.678 -0.877 1.00 0.00 O ATOM 0 H GLU A 12 0.022 10.587 -0.825 1.00 0.00 H new ATOM 0 HA GLU A 12 1.831 12.011 -0.700 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -0.114 12.830 1.478 1.00 0.00 H new ATOM 0 HB3 GLU A 12 1.203 13.852 0.938 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -0.001 13.026 -1.465 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -1.365 13.254 -0.388 1.00 0.00 H new ATOM 206 N ILE A 13 2.131 11.934 2.526 1.00 0.00 N ATOM 207 CA ILE A 13 3.063 11.727 3.621 1.00 0.00 C ATOM 208 C ILE A 13 3.717 10.352 3.475 1.00 0.00 C ATOM 209 O ILE A 13 4.933 10.253 3.319 1.00 0.00 O ATOM 210 CB ILE A 13 2.364 11.937 4.965 1.00 0.00 C ATOM 211 CG1 ILE A 13 2.048 13.417 5.195 1.00 0.00 C ATOM 212 CG2 ILE A 13 3.188 11.343 6.110 1.00 0.00 C ATOM 213 CD1 ILE A 13 3.332 14.230 5.369 1.00 0.00 C ATOM 0 H ILE A 13 1.267 12.409 2.785 1.00 0.00 H new ATOM 0 HA ILE A 13 3.864 12.466 3.586 1.00 0.00 H new ATOM 0 HB ILE A 13 1.413 11.405 4.941 1.00 0.00 H new ATOM 0 HG12 ILE A 13 1.478 13.806 4.351 1.00 0.00 H new ATOM 0 HG13 ILE A 13 1.421 13.526 6.080 1.00 0.00 H new ATOM 0 HG21 ILE A 13 2.669 11.506 7.054 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.319 10.273 5.947 1.00 0.00 H new ATOM 0 HG23 ILE A 13 4.164 11.826 6.145 1.00 0.00 H new ATOM 0 HD11 ILE A 13 3.080 15.278 5.531 1.00 0.00 H new ATOM 0 HD12 ILE A 13 3.887 13.853 6.228 1.00 0.00 H new ATOM 0 HD13 ILE A 13 3.945 14.139 4.472 1.00 0.00 H new ATOM 224 N GLU A 14 2.882 9.325 3.533 1.00 0.00 N ATOM 225 CA GLU A 14 3.364 7.961 3.409 1.00 0.00 C ATOM 226 C GLU A 14 4.334 7.845 2.232 1.00 0.00 C ATOM 227 O GLU A 14 5.437 7.320 2.382 1.00 0.00 O ATOM 228 CB GLU A 14 2.200 6.979 3.259 1.00 0.00 C ATOM 229 CG GLU A 14 1.651 6.566 4.625 1.00 0.00 C ATOM 230 CD GLU A 14 1.193 5.106 4.613 1.00 0.00 C ATOM 231 OE1 GLU A 14 0.533 4.726 3.623 1.00 0.00 O ATOM 232 OE2 GLU A 14 1.514 4.403 5.597 1.00 0.00 O ATOM 0 H GLU A 14 1.874 9.411 3.664 1.00 0.00 H new ATOM 0 HA GLU A 14 3.899 7.702 4.322 1.00 0.00 H new ATOM 0 HB2 GLU A 14 1.407 7.437 2.668 1.00 0.00 H new ATOM 0 HB3 GLU A 14 2.533 6.095 2.715 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.419 6.704 5.386 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.815 7.211 4.895 1.00 0.00 H new ATOM 237 N LYS A 15 3.889 8.343 1.087 1.00 0.00 N ATOM 238 CA LYS A 15 4.705 8.301 -0.114 1.00 0.00 C ATOM 239 C LYS A 15 5.999 9.080 0.126 1.00 0.00 C ATOM 240 O LYS A 15 7.088 8.584 -0.157 1.00 0.00 O ATOM 241 CB LYS A 15 3.905 8.796 -1.321 1.00 0.00 C ATOM 242 CG LYS A 15 3.621 7.652 -2.296 1.00 0.00 C ATOM 243 CD LYS A 15 2.853 6.522 -1.606 1.00 0.00 C ATOM 244 CE LYS A 15 2.028 5.722 -2.618 1.00 0.00 C ATOM 245 NZ LYS A 15 1.144 4.763 -1.922 1.00 0.00 N ATOM 0 H LYS A 15 2.974 8.777 0.966 1.00 0.00 H new ATOM 0 HA LYS A 15 4.989 7.275 -0.346 1.00 0.00 H new ATOM 0 HB2 LYS A 15 2.965 9.234 -0.984 1.00 0.00 H new ATOM 0 HB3 LYS A 15 4.459 9.584 -1.831 1.00 0.00 H new ATOM 0 HG2 LYS A 15 3.044 8.025 -3.142 1.00 0.00 H new ATOM 0 HG3 LYS A 15 4.560 7.268 -2.695 1.00 0.00 H new ATOM 0 HD2 LYS A 15 3.553 5.859 -1.097 1.00 0.00 H new ATOM 0 HD3 LYS A 15 2.195 6.938 -0.843 1.00 0.00 H new ATOM 0 HE2 LYS A 15 1.431 6.401 -3.227 1.00 0.00 H new ATOM 0 HE3 LYS A 15 2.693 5.187 -3.296 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 0.592 4.229 -2.623 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 1.720 4.104 -1.360 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 0.497 5.280 -1.293 1.00 0.00 H new ATOM 255 N GLN A 16 5.838 10.287 0.648 1.00 0.00 N ATOM 256 CA GLN A 16 6.981 11.140 0.930 1.00 0.00 C ATOM 257 C GLN A 16 7.982 10.406 1.825 1.00 0.00 C ATOM 258 O GLN A 16 9.164 10.316 1.496 1.00 0.00 O ATOM 259 CB GLN A 16 6.538 12.458 1.568 1.00 0.00 C ATOM 260 CG GLN A 16 6.803 13.637 0.630 1.00 0.00 C ATOM 261 CD GLN A 16 5.665 14.658 0.696 1.00 0.00 C ATOM 262 OE1 GLN A 16 5.777 15.714 1.296 1.00 0.00 O ATOM 263 NE2 GLN A 16 4.565 14.284 0.048 1.00 0.00 N ATOM 0 H GLN A 16 4.933 10.695 0.883 1.00 0.00 H new ATOM 0 HA GLN A 16 7.473 11.379 -0.013 1.00 0.00 H new ATOM 0 HB2 GLN A 16 5.476 12.411 1.808 1.00 0.00 H new ATOM 0 HB3 GLN A 16 7.071 12.609 2.507 1.00 0.00 H new ATOM 0 HG2 GLN A 16 7.743 14.117 0.901 1.00 0.00 H new ATOM 0 HG3 GLN A 16 6.913 13.275 -0.392 1.00 0.00 H new ATOM 0 HE21 GLN A 16 4.538 13.386 -0.434 1.00 0.00 H new ATOM 0 HE22 GLN A 16 3.749 14.896 0.034 1.00 0.00 H new ATOM 270 N GLU A 17 7.472 9.903 2.939 1.00 0.00 N ATOM 271 CA GLU A 17 8.306 9.180 3.884 1.00 0.00 C ATOM 272 C GLU A 17 8.829 7.889 3.251 1.00 0.00 C ATOM 273 O GLU A 17 10.036 7.653 3.220 1.00 0.00 O ATOM 274 CB GLU A 17 7.543 8.887 5.177 1.00 0.00 C ATOM 275 CG GLU A 17 8.307 9.409 6.396 1.00 0.00 C ATOM 276 CD GLU A 17 7.376 9.565 7.600 1.00 0.00 C ATOM 277 OE1 GLU A 17 6.804 8.533 8.012 1.00 0.00 O ATOM 278 OE2 GLU A 17 7.259 10.713 8.081 1.00 0.00 O ATOM 0 H GLU A 17 6.491 9.982 3.209 1.00 0.00 H new ATOM 0 HA GLU A 17 9.160 9.808 4.139 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.558 9.351 5.135 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.385 7.813 5.275 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.116 8.722 6.644 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.765 10.369 6.159 1.00 0.00 H new ATOM 283 N LYS A 18 7.896 7.086 2.762 1.00 0.00 N ATOM 284 CA LYS A 18 8.248 5.825 2.132 1.00 0.00 C ATOM 285 C LYS A 18 8.777 6.095 0.722 1.00 0.00 C ATOM 286 O LYS A 18 9.420 7.115 0.482 1.00 0.00 O ATOM 287 CB LYS A 18 7.062 4.859 2.169 1.00 0.00 C ATOM 288 CG LYS A 18 6.523 4.706 3.593 1.00 0.00 C ATOM 289 CD LYS A 18 5.047 5.103 3.666 1.00 0.00 C ATOM 290 CE LYS A 18 4.238 4.066 4.448 1.00 0.00 C ATOM 291 NZ LYS A 18 4.156 4.444 5.877 1.00 0.00 N ATOM 0 H LYS A 18 6.896 7.284 2.789 1.00 0.00 H new ATOM 0 HA LYS A 18 9.048 5.333 2.685 1.00 0.00 H new ATOM 0 HB2 LYS A 18 6.271 5.224 1.514 1.00 0.00 H new ATOM 0 HB3 LYS A 18 7.369 3.886 1.786 1.00 0.00 H new ATOM 0 HG2 LYS A 18 6.642 3.674 3.922 1.00 0.00 H new ATOM 0 HG3 LYS A 18 7.104 5.327 4.274 1.00 0.00 H new ATOM 0 HD2 LYS A 18 4.952 6.078 4.143 1.00 0.00 H new ATOM 0 HD3 LYS A 18 4.643 5.200 2.658 1.00 0.00 H new ATOM 0 HE2 LYS A 18 3.235 3.986 4.028 1.00 0.00 H new ATOM 0 HE3 LYS A 18 4.703 3.085 4.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 4.698 3.764 6.448 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 4.550 5.398 6.007 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 3.162 4.436 6.182 1.00 0.00 H new ATOM 301 N GLU A 19 8.489 5.162 -0.173 1.00 0.00 N ATOM 302 CA GLU A 19 8.928 5.286 -1.552 1.00 0.00 C ATOM 303 C GLU A 19 10.456 5.246 -1.628 1.00 0.00 C ATOM 304 O GLU A 19 11.033 4.261 -2.085 1.00 0.00 O ATOM 305 CB GLU A 19 8.380 6.565 -2.188 1.00 0.00 C ATOM 306 CG GLU A 19 6.942 6.365 -2.671 1.00 0.00 C ATOM 307 CD GLU A 19 6.642 7.249 -3.883 1.00 0.00 C ATOM 308 OE1 GLU A 19 6.519 8.475 -3.674 1.00 0.00 O ATOM 309 OE2 GLU A 19 6.542 6.679 -4.990 1.00 0.00 O ATOM 0 H GLU A 19 7.956 4.316 0.030 1.00 0.00 H new ATOM 0 HA GLU A 19 8.534 4.441 -2.117 1.00 0.00 H new ATOM 0 HB2 GLU A 19 8.414 7.379 -1.464 1.00 0.00 H new ATOM 0 HB3 GLU A 19 9.012 6.858 -3.027 1.00 0.00 H new ATOM 0 HG2 GLU A 19 6.785 5.318 -2.932 1.00 0.00 H new ATOM 0 HG3 GLU A 19 6.248 6.600 -1.864 1.00 0.00 H new ATOM 314 N LYS A 20 11.067 6.331 -1.173 1.00 0.00 N ATOM 315 CA LYS A 20 12.516 6.432 -1.184 1.00 0.00 C ATOM 316 C LYS A 20 13.122 5.083 -0.791 1.00 0.00 C ATOM 317 O LYS A 20 13.765 4.425 -1.607 1.00 0.00 O ATOM 318 CB LYS A 20 12.979 7.593 -0.300 1.00 0.00 C ATOM 319 CG LYS A 20 13.270 8.838 -1.141 1.00 0.00 C ATOM 320 CD LYS A 20 12.243 8.996 -2.263 1.00 0.00 C ATOM 321 CE LYS A 20 12.041 10.470 -2.619 1.00 0.00 C ATOM 322 NZ LYS A 20 13.042 10.902 -3.621 1.00 0.00 N ATOM 0 H LYS A 20 10.585 7.147 -0.795 1.00 0.00 H new ATOM 0 HA LYS A 20 12.873 6.662 -2.188 1.00 0.00 H new ATOM 0 HB2 LYS A 20 12.212 7.820 0.440 1.00 0.00 H new ATOM 0 HB3 LYS A 20 13.875 7.303 0.249 1.00 0.00 H new ATOM 0 HG2 LYS A 20 13.256 9.722 -0.504 1.00 0.00 H new ATOM 0 HG3 LYS A 20 14.271 8.767 -1.567 1.00 0.00 H new ATOM 0 HD2 LYS A 20 12.575 8.448 -3.145 1.00 0.00 H new ATOM 0 HD3 LYS A 20 11.293 8.559 -1.955 1.00 0.00 H new ATOM 0 HE2 LYS A 20 11.036 10.621 -3.012 1.00 0.00 H new ATOM 0 HE3 LYS A 20 12.128 11.082 -1.722 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 12.891 11.905 -3.852 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 13.999 10.776 -3.233 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 12.940 10.329 -4.483 1.00 0.00 H new ATOM 332 N GLN A 21 12.892 4.709 0.461 1.00 0.00 N ATOM 333 CA GLN A 21 13.406 3.450 0.971 1.00 0.00 C ATOM 334 C GLN A 21 12.840 2.279 0.165 1.00 0.00 C ATOM 335 O GLN A 21 13.575 1.367 -0.211 1.00 0.00 O ATOM 336 CB GLN A 21 13.092 3.294 2.460 1.00 0.00 C ATOM 337 CG GLN A 21 13.867 4.315 3.295 1.00 0.00 C ATOM 338 CD GLN A 21 15.177 3.720 3.814 1.00 0.00 C ATOM 339 OE1 GLN A 21 15.265 3.217 4.922 1.00 0.00 O ATOM 340 NE2 GLN A 21 16.188 3.805 2.954 1.00 0.00 N ATOM 0 H GLN A 21 12.357 5.256 1.135 1.00 0.00 H new ATOM 0 HA GLN A 21 14.490 3.450 0.860 1.00 0.00 H new ATOM 0 HB2 GLN A 21 12.022 3.422 2.625 1.00 0.00 H new ATOM 0 HB3 GLN A 21 13.346 2.285 2.785 1.00 0.00 H new ATOM 0 HG2 GLN A 21 14.079 5.198 2.691 1.00 0.00 H new ATOM 0 HG3 GLN A 21 13.255 4.643 4.135 1.00 0.00 H new ATOM 0 HE21 GLN A 21 16.046 4.239 2.042 1.00 0.00 H new ATOM 0 HE22 GLN A 21 17.105 3.436 3.207 1.00 0.00 H new ATOM 347 N GLN A 22 11.539 2.343 -0.076 1.00 0.00 N ATOM 348 CA GLN A 22 10.865 1.300 -0.831 1.00 0.00 C ATOM 349 C GLN A 22 11.672 0.945 -2.082 1.00 0.00 C ATOM 350 O GLN A 22 12.636 1.631 -2.419 1.00 0.00 O ATOM 351 CB GLN A 22 9.442 1.720 -1.197 1.00 0.00 C ATOM 352 CG GLN A 22 8.540 1.739 0.039 1.00 0.00 C ATOM 353 CD GLN A 22 8.099 0.324 0.418 1.00 0.00 C ATOM 354 OE1 GLN A 22 7.848 -0.521 -0.424 1.00 0.00 O ATOM 355 NE2 GLN A 22 8.017 0.117 1.729 1.00 0.00 N ATOM 0 H GLN A 22 10.933 3.101 0.238 1.00 0.00 H new ATOM 0 HA GLN A 22 10.795 0.412 -0.203 1.00 0.00 H new ATOM 0 HB2 GLN A 22 9.458 2.709 -1.655 1.00 0.00 H new ATOM 0 HB3 GLN A 22 9.035 1.032 -1.938 1.00 0.00 H new ATOM 0 HG2 GLN A 22 9.072 2.194 0.875 1.00 0.00 H new ATOM 0 HG3 GLN A 22 7.663 2.357 -0.156 1.00 0.00 H new ATOM 0 HE21 GLN A 22 8.242 0.870 2.379 1.00 0.00 H new ATOM 0 HE22 GLN A 22 7.729 -0.795 2.084 1.00 0.00 H new ATOM 362 N ALA A 23 11.248 -0.125 -2.738 1.00 0.00 N ATOM 363 CA ALA A 23 11.918 -0.579 -3.944 1.00 0.00 C ATOM 364 C ALA A 23 13.222 -1.283 -3.564 1.00 0.00 C ATOM 365 O ALA A 23 13.341 -2.499 -3.712 1.00 0.00 O ATOM 366 CB ALA A 23 12.148 0.610 -4.878 1.00 0.00 C ATOM 0 H ALA A 23 10.448 -0.691 -2.456 1.00 0.00 H new ATOM 0 HA ALA A 23 11.299 -1.299 -4.479 1.00 0.00 H new ATOM 0 HB1 ALA A 23 12.651 0.270 -5.783 1.00 0.00 H new ATOM 0 HB2 ALA A 23 11.189 1.056 -5.142 1.00 0.00 H new ATOM 0 HB3 ALA A 23 12.768 1.353 -4.376 1.00 0.00 H new ATOM 372 N GLU A 24 14.167 -0.490 -3.081 1.00 0.00 N ATOM 373 CA GLU A 24 15.457 -1.022 -2.679 1.00 0.00 C ATOM 374 C GLU A 24 15.339 -1.740 -1.333 1.00 0.00 C ATOM 375 O GLU A 24 16.310 -2.317 -0.845 1.00 0.00 O ATOM 376 CB GLU A 24 16.513 0.085 -2.620 1.00 0.00 C ATOM 377 CG GLU A 24 17.798 -0.345 -3.330 1.00 0.00 C ATOM 378 CD GLU A 24 17.484 -1.098 -4.625 1.00 0.00 C ATOM 379 OE1 GLU A 24 18.243 -0.998 -5.600 1.00 0.00 O ATOM 0 H GLU A 24 14.065 0.517 -2.959 1.00 0.00 H new ATOM 0 HA GLU A 24 15.779 -1.746 -3.428 1.00 0.00 H new ATOM 0 HB2 GLU A 24 16.122 0.990 -3.084 1.00 0.00 H new ATOM 0 HB3 GLU A 24 16.732 0.329 -1.580 1.00 0.00 H new ATOM 0 HG2 GLU A 24 18.405 0.532 -3.553 1.00 0.00 H new ATOM 0 HG3 GLU A 24 18.387 -0.981 -2.669 1.00 0.00 H new ATOM 386 N ASN A 25 14.141 -1.681 -0.770 1.00 0.00 N ATOM 387 CA ASN A 25 13.884 -2.318 0.510 1.00 0.00 C ATOM 388 C ASN A 25 12.811 -3.394 0.332 1.00 0.00 C ATOM 389 O ASN A 25 12.500 -4.127 1.271 1.00 0.00 O ATOM 390 CB ASN A 25 13.371 -1.305 1.536 1.00 0.00 C ATOM 391 CG ASN A 25 14.467 -0.939 2.539 1.00 0.00 C ATOM 392 OD1 ASN A 25 14.804 -1.697 3.434 1.00 0.00 O ATOM 393 ND2 ASN A 25 15.002 0.263 2.341 1.00 0.00 N ATOM 0 H ASN A 25 13.338 -1.202 -1.177 1.00 0.00 H new ATOM 0 HA ASN A 25 14.819 -2.750 0.866 1.00 0.00 H new ATOM 0 HB2 ASN A 25 13.026 -0.406 1.024 1.00 0.00 H new ATOM 0 HB3 ASN A 25 12.513 -1.720 2.065 1.00 0.00 H new ATOM 0 HD21 ASN A 25 15.741 0.600 2.958 1.00 0.00 H new ATOM 0 HD22 ASN A 25 14.673 0.847 1.572 1.00 0.00 H new ATOM 399 N ASN A 26 12.275 -3.457 -0.878 1.00 0.00 N ATOM 400 CA ASN A 26 11.245 -4.431 -1.191 1.00 0.00 C ATOM 401 C ASN A 26 11.902 -5.770 -1.537 1.00 0.00 C ATOM 402 O ASN A 26 11.468 -6.819 -1.063 1.00 0.00 O ATOM 403 CB ASN A 26 10.414 -3.987 -2.396 1.00 0.00 C ATOM 404 CG ASN A 26 9.107 -3.329 -1.949 1.00 0.00 C ATOM 405 OD1 ASN A 26 8.066 -3.474 -2.568 1.00 0.00 O ATOM 406 ND2 ASN A 26 9.219 -2.600 -0.843 1.00 0.00 N ATOM 0 H ASN A 26 12.536 -2.848 -1.654 1.00 0.00 H new ATOM 0 HA ASN A 26 10.596 -4.526 -0.321 1.00 0.00 H new ATOM 0 HB2 ASN A 26 10.990 -3.286 -3.001 1.00 0.00 H new ATOM 0 HB3 ASN A 26 10.194 -4.848 -3.028 1.00 0.00 H new ATOM 0 HD21 ASN A 26 8.403 -2.120 -0.464 1.00 0.00 H new ATOM 0 HD22 ASN A 26 10.121 -2.521 -0.374 1.00 0.00 H new