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 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+ 175:sc= 0.00203 (180deg=0.00132) USER MOD Single : A 21 GLN : amide:sc= -0.256 X(o=-0.26,f=-0.57) USER MOD Single : A 22 GLN : amide:sc= -3.22! C(o=-3.2!,f=-7.8!) USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 ASN : amide:sc=-0.00118 X(o=-0.0012,f=0) USER MOD ----------------------------------------------------------------- ATOM 117 N ARG A 8 -6.144 10.445 -0.948 1.00 0.00 N ATOM 118 CA ARG A 8 -5.207 11.368 -1.563 1.00 0.00 C ATOM 119 C ARG A 8 -4.280 11.969 -0.505 1.00 0.00 C ATOM 120 O ARG A 8 -3.101 12.201 -0.767 1.00 0.00 O ATOM 121 CB ARG A 8 -5.941 12.497 -2.289 1.00 0.00 C ATOM 122 CG ARG A 8 -6.528 13.498 -1.292 1.00 0.00 C ATOM 123 CD ARG A 8 -7.163 14.687 -2.017 1.00 0.00 C ATOM 124 NE ARG A 8 -6.162 15.340 -2.889 1.00 0.00 N ATOM 125 CZ ARG A 8 -6.414 16.417 -3.647 1.00 0.00 C ATOM 126 NH1 ARG A 8 -7.635 16.968 -3.642 1.00 0.00 N ATOM 127 NH2 ARG A 8 -5.445 16.943 -4.407 1.00 0.00 N ATOM 0 HA ARG A 8 -4.619 10.807 -2.289 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -5.253 13.009 -2.962 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -6.739 12.081 -2.904 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -7.276 13.003 -0.673 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -5.744 13.852 -0.623 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -8.011 14.350 -2.612 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -7.548 15.403 -1.291 1.00 0.00 H new ATOM 0 HE ARG A 8 -5.221 14.946 -2.915 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -8.373 16.568 -3.062 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -7.827 17.787 -4.218 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -4.515 16.524 -4.409 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -5.637 17.762 -4.983 1.00 0.00 H new ATOM 138 N LYS A 9 -4.849 12.203 0.669 1.00 0.00 N ATOM 139 CA LYS A 9 -4.088 12.772 1.768 1.00 0.00 C ATOM 140 C LYS A 9 -3.293 11.663 2.461 1.00 0.00 C ATOM 141 O LYS A 9 -2.156 11.878 2.877 1.00 0.00 O ATOM 142 CB LYS A 9 -5.010 13.549 2.711 1.00 0.00 C ATOM 143 CG LYS A 9 -4.525 13.446 4.158 1.00 0.00 C ATOM 144 CD LYS A 9 -5.193 12.274 4.880 1.00 0.00 C ATOM 145 CE LYS A 9 -4.458 11.939 6.180 1.00 0.00 C ATOM 146 NZ LYS A 9 -5.292 12.290 7.351 1.00 0.00 N ATOM 0 H LYS A 9 -5.827 12.009 0.883 1.00 0.00 H new ATOM 0 HA LYS A 9 -3.365 13.498 1.396 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -5.046 14.596 2.409 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.025 13.160 2.635 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -3.443 13.318 4.174 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.744 14.375 4.685 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -6.232 12.522 5.099 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -5.204 11.400 4.229 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -4.215 10.877 6.204 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -3.514 12.483 6.222 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -4.779 12.057 8.225 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -5.503 13.308 7.335 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -6.181 11.752 7.317 1.00 0.00 H new ATOM 175 N ILE A 11 -1.979 9.216 1.179 1.00 0.00 N ATOM 176 CA ILE A 11 -0.808 8.912 0.374 1.00 0.00 C ATOM 177 C ILE A 11 0.225 10.029 0.542 1.00 0.00 C ATOM 178 O ILE A 11 0.701 10.278 1.648 1.00 0.00 O ATOM 179 CB ILE A 11 -1.209 8.658 -1.081 1.00 0.00 C ATOM 180 CG1 ILE A 11 -2.368 7.665 -1.165 1.00 0.00 C ATOM 181 CG2 ILE A 11 -0.005 8.207 -1.911 1.00 0.00 C ATOM 182 CD1 ILE A 11 -2.966 7.638 -2.573 1.00 0.00 C ATOM 0 HA ILE A 11 -0.339 7.990 0.716 1.00 0.00 H new ATOM 0 HB ILE A 11 -1.560 9.598 -1.508 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -2.018 6.669 -0.896 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -3.138 7.938 -0.444 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -0.317 8.033 -2.941 1.00 0.00 H new ATOM 0 HG22 ILE A 11 0.762 8.981 -1.890 1.00 0.00 H new ATOM 0 HG23 ILE A 11 0.399 7.285 -1.494 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -3.789 6.924 -2.605 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -3.337 8.630 -2.830 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -2.199 7.341 -3.288 1.00 0.00 H new ATOM 193 N GLU A 12 0.541 10.671 -0.573 1.00 0.00 N ATOM 194 CA GLU A 12 1.508 11.756 -0.564 1.00 0.00 C ATOM 195 C GLU A 12 2.525 11.550 0.561 1.00 0.00 C ATOM 196 O GLU A 12 3.517 10.844 0.386 1.00 0.00 O ATOM 197 CB GLU A 12 0.811 13.111 -0.431 1.00 0.00 C ATOM 198 CG GLU A 12 0.035 13.455 -1.704 1.00 0.00 C ATOM 199 CD GLU A 12 0.073 14.960 -1.980 1.00 0.00 C ATOM 200 OE1 GLU A 12 1.199 15.502 -2.014 1.00 0.00 O ATOM 201 OE2 GLU A 12 -1.024 15.533 -2.150 1.00 0.00 O ATOM 0 H GLU A 12 0.145 10.461 -1.489 1.00 0.00 H new ATOM 0 HA GLU A 12 2.040 11.750 -1.515 1.00 0.00 H new ATOM 0 HB2 GLU A 12 0.130 13.092 0.420 1.00 0.00 H new ATOM 0 HB3 GLU A 12 1.550 13.886 -0.231 1.00 0.00 H new ATOM 0 HG2 GLU A 12 0.460 12.916 -2.550 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -0.999 13.126 -1.604 1.00 0.00 H new ATOM 206 N ILE A 13 2.243 12.179 1.693 1.00 0.00 N ATOM 207 CA ILE A 13 3.120 12.074 2.846 1.00 0.00 C ATOM 208 C ILE A 13 3.662 10.646 2.941 1.00 0.00 C ATOM 209 O ILE A 13 4.869 10.429 2.853 1.00 0.00 O ATOM 210 CB ILE A 13 2.401 12.544 4.111 1.00 0.00 C ATOM 211 CG1 ILE A 13 2.209 14.063 4.101 1.00 0.00 C ATOM 212 CG2 ILE A 13 3.132 12.068 5.368 1.00 0.00 C ATOM 213 CD1 ILE A 13 3.467 14.778 4.595 1.00 0.00 C ATOM 0 H ILE A 13 1.419 12.763 1.836 1.00 0.00 H new ATOM 0 HA ILE A 13 3.979 12.735 2.732 1.00 0.00 H new ATOM 0 HB ILE A 13 1.409 12.093 4.126 1.00 0.00 H new ATOM 0 HG12 ILE A 13 1.970 14.396 3.091 1.00 0.00 H new ATOM 0 HG13 ILE A 13 1.362 14.330 4.734 1.00 0.00 H new ATOM 0 HG21 ILE A 13 2.599 12.416 6.253 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.173 10.979 5.375 1.00 0.00 H new ATOM 0 HG23 ILE A 13 4.145 12.469 5.373 1.00 0.00 H new ATOM 0 HD11 ILE A 13 3.304 15.856 4.578 1.00 0.00 H new ATOM 0 HD12 ILE A 13 3.689 14.461 5.614 1.00 0.00 H new ATOM 0 HD13 ILE A 13 4.306 14.528 3.946 1.00 0.00 H new ATOM 224 N GLU A 14 2.742 9.710 3.120 1.00 0.00 N ATOM 225 CA GLU A 14 3.111 8.309 3.228 1.00 0.00 C ATOM 226 C GLU A 14 4.133 7.945 2.149 1.00 0.00 C ATOM 227 O GLU A 14 5.180 7.372 2.448 1.00 0.00 O ATOM 228 CB GLU A 14 1.878 7.408 3.140 1.00 0.00 C ATOM 229 CG GLU A 14 1.161 7.327 4.489 1.00 0.00 C ATOM 230 CD GLU A 14 0.272 6.084 4.565 1.00 0.00 C ATOM 231 OE1 GLU A 14 0.803 5.032 4.982 1.00 0.00 O ATOM 232 OE2 GLU A 14 -0.918 6.214 4.204 1.00 0.00 O ATOM 0 H GLU A 14 1.741 9.894 3.193 1.00 0.00 H new ATOM 0 HA GLU A 14 3.568 8.149 4.204 1.00 0.00 H new ATOM 0 HB2 GLU A 14 1.195 7.794 2.383 1.00 0.00 H new ATOM 0 HB3 GLU A 14 2.175 6.409 2.821 1.00 0.00 H new ATOM 0 HG2 GLU A 14 1.895 7.303 5.294 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.555 8.221 4.637 1.00 0.00 H new ATOM 237 N LYS A 15 3.795 8.292 0.916 1.00 0.00 N ATOM 238 CA LYS A 15 4.671 8.009 -0.208 1.00 0.00 C ATOM 239 C LYS A 15 5.989 8.763 -0.025 1.00 0.00 C ATOM 240 O LYS A 15 7.056 8.151 0.026 1.00 0.00 O ATOM 241 CB LYS A 15 3.964 8.321 -1.529 1.00 0.00 C ATOM 242 CG LYS A 15 3.753 7.047 -2.351 1.00 0.00 C ATOM 243 CD LYS A 15 2.772 6.101 -1.657 1.00 0.00 C ATOM 244 CE LYS A 15 2.019 5.246 -2.678 1.00 0.00 C ATOM 245 NZ LYS A 15 1.797 3.882 -2.149 1.00 0.00 N ATOM 0 H LYS A 15 2.926 8.767 0.671 1.00 0.00 H new ATOM 0 HA LYS A 15 4.913 6.947 -0.244 1.00 0.00 H new ATOM 0 HB2 LYS A 15 3.002 8.792 -1.328 1.00 0.00 H new ATOM 0 HB3 LYS A 15 4.555 9.035 -2.103 1.00 0.00 H new ATOM 0 HG2 LYS A 15 3.375 7.307 -3.340 1.00 0.00 H new ATOM 0 HG3 LYS A 15 4.708 6.542 -2.497 1.00 0.00 H new ATOM 0 HD2 LYS A 15 3.312 5.455 -0.965 1.00 0.00 H new ATOM 0 HD3 LYS A 15 2.061 6.678 -1.066 1.00 0.00 H new ATOM 0 HE2 LYS A 15 1.062 5.711 -2.915 1.00 0.00 H new ATOM 0 HE3 LYS A 15 2.587 5.194 -3.607 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 1.285 3.315 -2.855 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 2.714 3.435 -1.945 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 1.236 3.936 -1.275 1.00 0.00 H new ATOM 255 N GLN A 16 5.873 10.079 0.071 1.00 0.00 N ATOM 256 CA GLN A 16 7.044 10.922 0.248 1.00 0.00 C ATOM 257 C GLN A 16 8.023 10.272 1.227 1.00 0.00 C ATOM 258 O GLN A 16 9.183 10.041 0.890 1.00 0.00 O ATOM 259 CB GLN A 16 6.644 12.322 0.720 1.00 0.00 C ATOM 260 CG GLN A 16 6.946 13.369 -0.355 1.00 0.00 C ATOM 261 CD GLN A 16 5.795 14.370 -0.483 1.00 0.00 C ATOM 262 OE1 GLN A 16 5.741 15.382 0.196 1.00 0.00 O ATOM 263 NE2 GLN A 16 4.882 14.032 -1.389 1.00 0.00 N ATOM 0 H GLN A 16 4.987 10.583 0.030 1.00 0.00 H new ATOM 0 HA GLN A 16 7.542 11.027 -0.716 1.00 0.00 H new ATOM 0 HB2 GLN A 16 5.581 12.339 0.961 1.00 0.00 H new ATOM 0 HB3 GLN A 16 7.182 12.569 1.635 1.00 0.00 H new ATOM 0 HG2 GLN A 16 7.866 13.897 -0.105 1.00 0.00 H new ATOM 0 HG3 GLN A 16 7.112 12.875 -1.313 1.00 0.00 H new ATOM 0 HE21 GLN A 16 4.989 13.170 -1.923 1.00 0.00 H new ATOM 0 HE22 GLN A 16 4.075 14.635 -1.550 1.00 0.00 H new ATOM 270 N GLU A 17 7.520 9.996 2.421 1.00 0.00 N ATOM 271 CA GLU A 17 8.335 9.377 3.453 1.00 0.00 C ATOM 272 C GLU A 17 8.766 7.975 3.019 1.00 0.00 C ATOM 273 O GLU A 17 9.955 7.658 3.017 1.00 0.00 O ATOM 274 CB GLU A 17 7.591 9.334 4.789 1.00 0.00 C ATOM 275 CG GLU A 17 8.407 10.008 5.893 1.00 0.00 C ATOM 276 CD GLU A 17 9.736 9.281 6.114 1.00 0.00 C ATOM 277 OE1 GLU A 17 9.733 8.326 6.922 1.00 0.00 O ATOM 278 OE2 GLU A 17 10.723 9.697 5.472 1.00 0.00 O ATOM 0 H GLU A 17 6.557 10.190 2.697 1.00 0.00 H new ATOM 0 HA GLU A 17 9.230 9.983 3.594 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.627 9.833 4.689 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.387 8.299 5.063 1.00 0.00 H new ATOM 0 HG2 GLU A 17 8.597 11.048 5.627 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.834 10.016 6.820 1.00 0.00 H new ATOM 283 N LYS A 18 7.775 7.170 2.661 1.00 0.00 N ATOM 284 CA LYS A 18 8.036 5.809 2.226 1.00 0.00 C ATOM 285 C LYS A 18 8.756 5.839 0.877 1.00 0.00 C ATOM 286 O LYS A 18 9.515 6.765 0.594 1.00 0.00 O ATOM 287 CB LYS A 18 6.742 4.993 2.215 1.00 0.00 C ATOM 288 CG LYS A 18 7.016 3.527 2.553 1.00 0.00 C ATOM 289 CD LYS A 18 5.971 2.986 3.532 1.00 0.00 C ATOM 290 CE LYS A 18 5.015 2.016 2.834 1.00 0.00 C ATOM 291 NZ LYS A 18 3.721 1.959 3.549 1.00 0.00 N ATOM 0 H LYS A 18 6.790 7.435 2.664 1.00 0.00 H new ATOM 0 HA LYS A 18 8.698 5.304 2.930 1.00 0.00 H new ATOM 0 HB2 LYS A 18 6.038 5.411 2.935 1.00 0.00 H new ATOM 0 HB3 LYS A 18 6.273 5.062 1.234 1.00 0.00 H new ATOM 0 HG2 LYS A 18 7.007 2.932 1.640 1.00 0.00 H new ATOM 0 HG3 LYS A 18 8.011 3.430 2.987 1.00 0.00 H new ATOM 0 HD2 LYS A 18 6.470 2.479 4.358 1.00 0.00 H new ATOM 0 HD3 LYS A 18 5.406 3.814 3.960 1.00 0.00 H new ATOM 0 HE2 LYS A 18 4.854 2.333 1.804 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.460 1.022 2.796 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 3.084 1.296 3.062 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 3.878 1.635 4.525 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 3.290 2.906 3.563 1.00 0.00 H new ATOM 301 N GLU A 19 8.494 4.814 0.079 1.00 0.00 N ATOM 302 CA GLU A 19 9.108 4.711 -1.235 1.00 0.00 C ATOM 303 C GLU A 19 10.629 4.616 -1.103 1.00 0.00 C ATOM 304 O GLU A 19 11.197 3.530 -1.201 1.00 0.00 O ATOM 305 CB GLU A 19 8.706 5.891 -2.121 1.00 0.00 C ATOM 306 CG GLU A 19 7.265 5.742 -2.612 1.00 0.00 C ATOM 307 CD GLU A 19 7.083 6.397 -3.983 1.00 0.00 C ATOM 308 OE1 GLU A 19 8.118 6.616 -4.650 1.00 0.00 O ATOM 309 OE2 GLU A 19 5.913 6.663 -4.334 1.00 0.00 O ATOM 0 H GLU A 19 7.865 4.047 0.317 1.00 0.00 H new ATOM 0 HA GLU A 19 8.747 3.801 -1.714 1.00 0.00 H new ATOM 0 HB2 GLU A 19 8.809 6.821 -1.563 1.00 0.00 H new ATOM 0 HB3 GLU A 19 9.380 5.955 -2.975 1.00 0.00 H new ATOM 0 HG2 GLU A 19 7.005 4.685 -2.672 1.00 0.00 H new ATOM 0 HG3 GLU A 19 6.583 6.198 -1.894 1.00 0.00 H new ATOM 314 N LYS A 20 11.245 5.768 -0.884 1.00 0.00 N ATOM 315 CA LYS A 20 12.689 5.829 -0.738 1.00 0.00 C ATOM 316 C LYS A 20 13.166 4.628 0.083 1.00 0.00 C ATOM 317 O LYS A 20 14.016 3.863 -0.367 1.00 0.00 O ATOM 318 CB LYS A 20 13.113 7.179 -0.156 1.00 0.00 C ATOM 319 CG LYS A 20 12.737 8.324 -1.099 1.00 0.00 C ATOM 320 CD LYS A 20 11.472 9.038 -0.617 1.00 0.00 C ATOM 321 CE LYS A 20 10.579 9.425 -1.797 1.00 0.00 C ATOM 322 NZ LYS A 20 10.428 10.896 -1.871 1.00 0.00 N ATOM 0 H LYS A 20 10.770 6.667 -0.804 1.00 0.00 H new ATOM 0 HA LYS A 20 13.173 5.762 -1.712 1.00 0.00 H new ATOM 0 HB2 LYS A 20 12.635 7.328 0.812 1.00 0.00 H new ATOM 0 HB3 LYS A 20 14.189 7.183 0.016 1.00 0.00 H new ATOM 0 HG2 LYS A 20 13.560 9.036 -1.159 1.00 0.00 H new ATOM 0 HG3 LYS A 20 12.578 7.935 -2.105 1.00 0.00 H new ATOM 0 HD2 LYS A 20 10.921 8.389 0.064 1.00 0.00 H new ATOM 0 HD3 LYS A 20 11.746 9.931 -0.055 1.00 0.00 H new ATOM 0 HE2 LYS A 20 11.010 9.050 -2.725 1.00 0.00 H new ATOM 0 HE3 LYS A 20 9.600 8.958 -1.689 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 9.890 11.147 -2.725 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 9.920 11.236 -1.029 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 11.368 11.340 -1.911 1.00 0.00 H new ATOM 332 N GLN A 21 12.596 4.502 1.272 1.00 0.00 N ATOM 333 CA GLN A 21 12.951 3.409 2.160 1.00 0.00 C ATOM 334 C GLN A 21 12.605 2.066 1.514 1.00 0.00 C ATOM 335 O GLN A 21 13.408 1.135 1.539 1.00 0.00 O ATOM 336 CB GLN A 21 12.260 3.557 3.518 1.00 0.00 C ATOM 337 CG GLN A 21 12.891 4.689 4.333 1.00 0.00 C ATOM 338 CD GLN A 21 11.936 5.877 4.452 1.00 0.00 C ATOM 339 OE1 GLN A 21 10.758 5.733 4.732 1.00 0.00 O ATOM 340 NE2 GLN A 21 12.508 7.056 4.225 1.00 0.00 N ATOM 0 H GLN A 21 11.890 5.139 1.641 1.00 0.00 H new ATOM 0 HA GLN A 21 14.027 3.442 2.331 1.00 0.00 H new ATOM 0 HB2 GLN A 21 11.199 3.758 3.370 1.00 0.00 H new ATOM 0 HB3 GLN A 21 12.333 2.621 4.071 1.00 0.00 H new ATOM 0 HG2 GLN A 21 13.150 4.325 5.327 1.00 0.00 H new ATOM 0 HG3 GLN A 21 13.819 5.010 3.859 1.00 0.00 H new ATOM 0 HE21 GLN A 21 13.501 7.105 3.995 1.00 0.00 H new ATOM 0 HE22 GLN A 21 11.954 7.911 4.281 1.00 0.00 H new ATOM 347 N GLN A 22 11.408 2.009 0.948 1.00 0.00 N ATOM 348 CA GLN A 22 10.946 0.795 0.296 1.00 0.00 C ATOM 349 C GLN A 22 11.775 0.519 -0.960 1.00 0.00 C ATOM 350 O GLN A 22 12.690 1.274 -1.282 1.00 0.00 O ATOM 351 CB GLN A 22 9.456 0.888 -0.040 1.00 0.00 C ATOM 352 CG GLN A 22 8.602 0.293 1.081 1.00 0.00 C ATOM 353 CD GLN A 22 9.077 0.784 2.450 1.00 0.00 C ATOM 354 OE1 GLN A 22 9.545 1.900 2.611 1.00 0.00 O ATOM 355 NE2 GLN A 22 8.934 -0.109 3.425 1.00 0.00 N ATOM 0 H GLN A 22 10.745 2.783 0.927 1.00 0.00 H new ATOM 0 HA GLN A 22 11.079 -0.039 0.985 1.00 0.00 H new ATOM 0 HB2 GLN A 22 9.180 1.931 -0.198 1.00 0.00 H new ATOM 0 HB3 GLN A 22 9.256 0.361 -0.973 1.00 0.00 H new ATOM 0 HG2 GLN A 22 7.558 0.569 0.934 1.00 0.00 H new ATOM 0 HG3 GLN A 22 8.652 -0.795 1.043 1.00 0.00 H new ATOM 0 HE21 GLN A 22 8.535 -1.026 3.223 1.00 0.00 H new ATOM 0 HE22 GLN A 22 9.223 0.123 4.375 1.00 0.00 H new ATOM 362 N ALA A 23 11.425 -0.566 -1.634 1.00 0.00 N ATOM 363 CA ALA A 23 12.127 -0.953 -2.846 1.00 0.00 C ATOM 364 C ALA A 23 13.529 -1.448 -2.485 1.00 0.00 C ATOM 365 O ALA A 23 13.873 -2.598 -2.749 1.00 0.00 O ATOM 366 CB ALA A 23 12.158 0.230 -3.817 1.00 0.00 C ATOM 0 H ALA A 23 10.664 -1.190 -1.364 1.00 0.00 H new ATOM 0 HA ALA A 23 11.608 -1.772 -3.345 1.00 0.00 H new ATOM 0 HB1 ALA A 23 12.684 -0.059 -4.726 1.00 0.00 H new ATOM 0 HB2 ALA A 23 11.138 0.523 -4.066 1.00 0.00 H new ATOM 0 HB3 ALA A 23 12.674 1.070 -3.351 1.00 0.00 H new ATOM 372 N GLU A 24 14.300 -0.552 -1.885 1.00 0.00 N ATOM 373 CA GLU A 24 15.657 -0.882 -1.484 1.00 0.00 C ATOM 374 C GLU A 24 15.640 -1.819 -0.275 1.00 0.00 C ATOM 375 O GLU A 24 16.646 -2.455 0.036 1.00 0.00 O ATOM 376 CB GLU A 24 16.465 0.383 -1.186 1.00 0.00 C ATOM 377 CG GLU A 24 17.785 0.040 -0.495 1.00 0.00 C ATOM 378 CD GLU A 24 18.681 -0.799 -1.408 1.00 0.00 C ATOM 379 OE1 GLU A 24 19.876 -0.968 -1.121 1.00 0.00 O ATOM 0 H GLU A 24 14.011 0.402 -1.667 1.00 0.00 H new ATOM 0 HA GLU A 24 16.144 -1.397 -2.312 1.00 0.00 H new ATOM 0 HB2 GLU A 24 16.665 0.918 -2.114 1.00 0.00 H new ATOM 0 HB3 GLU A 24 15.881 1.051 -0.552 1.00 0.00 H new ATOM 0 HG2 GLU A 24 18.302 0.958 -0.216 1.00 0.00 H new ATOM 0 HG3 GLU A 24 17.586 -0.507 0.427 1.00 0.00 H new ATOM 386 N ASN A 25 14.486 -1.876 0.374 1.00 0.00 N ATOM 387 CA ASN A 25 14.325 -2.725 1.542 1.00 0.00 C ATOM 388 C ASN A 25 13.218 -3.747 1.275 1.00 0.00 C ATOM 389 O ASN A 25 12.608 -4.264 2.209 1.00 0.00 O ATOM 390 CB ASN A 25 13.925 -1.903 2.769 1.00 0.00 C ATOM 391 CG ASN A 25 15.110 -1.727 3.721 1.00 0.00 C ATOM 392 OD1 ASN A 25 15.574 -2.659 4.355 1.00 0.00 O ATOM 393 ND2 ASN A 25 15.571 -0.480 3.784 1.00 0.00 N ATOM 0 H ASN A 25 13.653 -1.348 0.113 1.00 0.00 H new ATOM 0 HA ASN A 25 15.277 -3.219 1.734 1.00 0.00 H new ATOM 0 HB2 ASN A 25 13.559 -0.926 2.453 1.00 0.00 H new ATOM 0 HB3 ASN A 25 13.105 -2.397 3.291 1.00 0.00 H new ATOM 0 HD21 ASN A 25 16.360 -0.258 4.391 1.00 0.00 H new ATOM 0 HD22 ASN A 25 15.135 0.254 3.225 1.00 0.00 H new ATOM 399 N ASN A 26 12.992 -4.007 -0.004 1.00 0.00 N ATOM 400 CA ASN A 26 11.968 -4.957 -0.405 1.00 0.00 C ATOM 401 C ASN A 26 12.629 -6.145 -1.109 1.00 0.00 C ATOM 402 O ASN A 26 12.229 -7.291 -0.907 1.00 0.00 O ATOM 403 CB ASN A 26 10.978 -4.321 -1.382 1.00 0.00 C ATOM 404 CG ASN A 26 9.627 -4.070 -0.708 1.00 0.00 C ATOM 405 OD1 ASN A 26 8.609 -4.637 -1.070 1.00 0.00 O ATOM 406 ND2 ASN A 26 9.675 -3.192 0.289 1.00 0.00 N ATOM 0 H ASN A 26 13.500 -3.576 -0.776 1.00 0.00 H new ATOM 0 HA ASN A 26 11.435 -5.277 0.491 1.00 0.00 H new ATOM 0 HB2 ASN A 26 11.383 -3.380 -1.755 1.00 0.00 H new ATOM 0 HB3 ASN A 26 10.843 -4.974 -2.244 1.00 0.00 H new ATOM 0 HD21 ASN A 26 8.826 -2.957 0.803 1.00 0.00 H new ATOM 0 HD22 ASN A 26 10.561 -2.754 0.540 1.00 0.00 H new