USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=0 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= -0.535 X(o=-0.54,f=-0.25) USER MOD Single : A 22 GLN : amide:sc= -1.67 K(o=-1.7,f=-5.8!) USER MOD Single : A 25 ASN : amide:sc= 0.292 X(o=0.29,f=0) USER MOD Single : A 26 ASN : amide:sc= -0.358 X(o=-0.36,f=0) USER MOD ----------------------------------------------------------------- ATOM 117 N ARG A 8 -6.548 10.711 0.445 1.00 0.00 N ATOM 118 CA ARG A 8 -5.550 11.592 -0.137 1.00 0.00 C ATOM 119 C ARG A 8 -4.522 12.002 0.921 1.00 0.00 C ATOM 120 O ARG A 8 -3.338 12.141 0.620 1.00 0.00 O ATOM 121 CB ARG A 8 -6.199 12.848 -0.722 1.00 0.00 C ATOM 122 CG ARG A 8 -6.641 12.614 -2.168 1.00 0.00 C ATOM 123 CD ARG A 8 -6.006 13.640 -3.108 1.00 0.00 C ATOM 124 NE ARG A 8 -6.589 14.979 -2.864 1.00 0.00 N ATOM 125 CZ ARG A 8 -6.269 16.076 -3.563 1.00 0.00 C ATOM 126 NH1 ARG A 8 -5.369 16.002 -4.552 1.00 0.00 N ATOM 127 NH2 ARG A 8 -6.849 17.248 -3.271 1.00 0.00 N ATOM 0 HA ARG A 8 -5.053 11.047 -0.939 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -7.059 13.133 -0.117 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -5.493 13.678 -0.683 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -6.361 11.608 -2.479 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -7.727 12.677 -2.235 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -4.928 13.670 -2.952 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -6.170 13.346 -4.145 1.00 0.00 H new ATOM 0 HE ARG A 8 -7.277 15.072 -2.117 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -4.927 15.110 -4.773 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -5.126 16.838 -5.084 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -7.534 17.304 -2.517 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -6.606 18.084 -3.803 1.00 0.00 H new ATOM 138 N LYS A 9 -5.014 12.186 2.138 1.00 0.00 N ATOM 139 CA LYS A 9 -4.154 12.578 3.240 1.00 0.00 C ATOM 140 C LYS A 9 -3.343 11.367 3.704 1.00 0.00 C ATOM 141 O LYS A 9 -2.183 11.503 4.091 1.00 0.00 O ATOM 142 CB LYS A 9 -4.974 13.230 4.355 1.00 0.00 C ATOM 143 CG LYS A 9 -4.396 12.896 5.730 1.00 0.00 C ATOM 144 CD LYS A 9 -5.037 11.630 6.302 1.00 0.00 C ATOM 145 CE LYS A 9 -4.215 11.078 7.469 1.00 0.00 C ATOM 146 NZ LYS A 9 -4.447 11.880 8.691 1.00 0.00 N ATOM 0 H LYS A 9 -5.997 12.071 2.384 1.00 0.00 H new ATOM 0 HA LYS A 9 -3.441 13.336 2.915 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -4.988 14.311 4.216 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.007 12.888 4.298 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -3.318 12.758 5.651 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.562 13.731 6.411 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -6.050 11.851 6.639 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -5.119 10.874 5.521 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -4.486 10.038 7.652 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -3.155 11.091 7.214 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -3.882 11.492 9.473 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -4.167 12.866 8.517 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -5.456 11.846 8.942 1.00 0.00 H new ATOM 175 N ILE A 11 -2.154 8.815 1.964 1.00 0.00 N ATOM 176 CA ILE A 11 -1.002 8.625 1.100 1.00 0.00 C ATOM 177 C ILE A 11 0.003 9.754 1.341 1.00 0.00 C ATOM 178 O ILE A 11 0.567 9.866 2.428 1.00 0.00 O ATOM 179 CB ILE A 11 -1.442 8.495 -0.360 1.00 0.00 C ATOM 180 CG1 ILE A 11 -2.504 7.405 -0.517 1.00 0.00 C ATOM 181 CG2 ILE A 11 -0.239 8.259 -1.277 1.00 0.00 C ATOM 182 CD1 ILE A 11 -3.560 7.813 -1.547 1.00 0.00 C ATOM 0 HA ILE A 11 -0.496 7.690 1.341 1.00 0.00 H new ATOM 0 HB ILE A 11 -1.899 9.437 -0.664 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -2.031 6.473 -0.826 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -2.982 7.217 0.444 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -0.580 8.170 -2.309 1.00 0.00 H new ATOM 0 HG22 ILE A 11 0.452 9.098 -1.194 1.00 0.00 H new ATOM 0 HG23 ILE A 11 0.269 7.341 -0.982 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.303 7.021 -1.640 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -4.048 8.732 -1.223 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -3.082 7.977 -2.513 1.00 0.00 H new ATOM 193 N GLU A 12 0.195 10.562 0.309 1.00 0.00 N ATOM 194 CA GLU A 12 1.122 11.677 0.395 1.00 0.00 C ATOM 195 C GLU A 12 2.250 11.357 1.378 1.00 0.00 C ATOM 196 O GLU A 12 3.241 10.730 1.008 1.00 0.00 O ATOM 197 CB GLU A 12 0.396 12.964 0.794 1.00 0.00 C ATOM 198 CG GLU A 12 -0.500 13.462 -0.341 1.00 0.00 C ATOM 199 CD GLU A 12 -0.384 14.979 -0.506 1.00 0.00 C ATOM 200 OE1 GLU A 12 -0.821 15.686 0.427 1.00 0.00 O ATOM 201 OE2 GLU A 12 0.139 15.396 -1.562 1.00 0.00 O ATOM 0 H GLU A 12 -0.276 10.467 -0.591 1.00 0.00 H new ATOM 0 HA GLU A 12 1.560 11.836 -0.590 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -0.206 12.785 1.685 1.00 0.00 H new ATOM 0 HB3 GLU A 12 1.125 13.733 1.051 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -0.221 12.969 -1.272 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -1.536 13.193 -0.136 1.00 0.00 H new ATOM 206 N ILE A 13 2.060 11.801 2.611 1.00 0.00 N ATOM 207 CA ILE A 13 3.049 11.568 3.650 1.00 0.00 C ATOM 208 C ILE A 13 3.639 10.166 3.483 1.00 0.00 C ATOM 209 O ILE A 13 4.826 10.019 3.197 1.00 0.00 O ATOM 210 CB ILE A 13 2.443 11.820 5.032 1.00 0.00 C ATOM 211 CG1 ILE A 13 2.288 13.319 5.299 1.00 0.00 C ATOM 212 CG2 ILE A 13 3.259 11.124 6.124 1.00 0.00 C ATOM 213 CD1 ILE A 13 3.646 14.023 5.270 1.00 0.00 C ATOM 0 H ILE A 13 1.236 12.321 2.914 1.00 0.00 H new ATOM 0 HA ILE A 13 3.874 12.274 3.555 1.00 0.00 H new ATOM 0 HB ILE A 13 1.444 11.385 5.051 1.00 0.00 H new ATOM 0 HG12 ILE A 13 1.630 13.759 4.550 1.00 0.00 H new ATOM 0 HG13 ILE A 13 1.815 13.473 6.269 1.00 0.00 H new ATOM 0 HG21 ILE A 13 2.807 11.319 7.096 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.273 10.050 5.939 1.00 0.00 H new ATOM 0 HG23 ILE A 13 4.280 11.507 6.115 1.00 0.00 H new ATOM 0 HD11 ILE A 13 3.508 15.087 5.462 1.00 0.00 H new ATOM 0 HD12 ILE A 13 4.293 13.596 6.036 1.00 0.00 H new ATOM 0 HD13 ILE A 13 4.105 13.888 4.291 1.00 0.00 H new ATOM 224 N GLU A 14 2.783 9.173 3.669 1.00 0.00 N ATOM 225 CA GLU A 14 3.204 7.788 3.543 1.00 0.00 C ATOM 226 C GLU A 14 4.106 7.618 2.320 1.00 0.00 C ATOM 227 O GLU A 14 5.169 7.004 2.408 1.00 0.00 O ATOM 228 CB GLU A 14 1.996 6.853 3.468 1.00 0.00 C ATOM 229 CG GLU A 14 1.471 6.520 4.866 1.00 0.00 C ATOM 230 CD GLU A 14 0.690 5.204 4.860 1.00 0.00 C ATOM 231 OE1 GLU A 14 1.222 4.232 4.281 1.00 0.00 O ATOM 232 OE2 GLU A 14 -0.420 5.201 5.435 1.00 0.00 O ATOM 0 H GLU A 14 1.799 9.300 3.906 1.00 0.00 H new ATOM 0 HA GLU A 14 3.775 7.519 4.432 1.00 0.00 H new ATOM 0 HB2 GLU A 14 1.206 7.321 2.881 1.00 0.00 H new ATOM 0 HB3 GLU A 14 2.275 5.934 2.952 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.305 6.449 5.564 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.828 7.327 5.219 1.00 0.00 H new ATOM 237 N LYS A 15 3.650 8.172 1.206 1.00 0.00 N ATOM 238 CA LYS A 15 4.404 8.089 -0.034 1.00 0.00 C ATOM 239 C LYS A 15 5.727 8.841 0.127 1.00 0.00 C ATOM 240 O LYS A 15 6.793 8.296 -0.157 1.00 0.00 O ATOM 241 CB LYS A 15 3.556 8.580 -1.210 1.00 0.00 C ATOM 242 CG LYS A 15 3.200 7.425 -2.148 1.00 0.00 C ATOM 243 CD LYS A 15 2.467 6.314 -1.396 1.00 0.00 C ATOM 244 CE LYS A 15 1.625 5.467 -2.353 1.00 0.00 C ATOM 245 NZ LYS A 15 0.947 4.375 -1.619 1.00 0.00 N ATOM 0 H LYS A 15 2.768 8.680 1.136 1.00 0.00 H new ATOM 0 HA LYS A 15 4.652 7.052 -0.261 1.00 0.00 H new ATOM 0 HB2 LYS A 15 2.643 9.044 -0.836 1.00 0.00 H new ATOM 0 HB3 LYS A 15 4.101 9.346 -1.761 1.00 0.00 H new ATOM 0 HG2 LYS A 15 2.574 7.792 -2.962 1.00 0.00 H new ATOM 0 HG3 LYS A 15 4.108 7.025 -2.600 1.00 0.00 H new ATOM 0 HD2 LYS A 15 3.190 5.679 -0.883 1.00 0.00 H new ATOM 0 HD3 LYS A 15 1.825 6.750 -0.630 1.00 0.00 H new ATOM 0 HE2 LYS A 15 0.884 6.095 -2.848 1.00 0.00 H new ATOM 0 HE3 LYS A 15 2.261 5.049 -3.133 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 0.380 3.810 -2.283 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 1.659 3.766 -1.167 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 0.325 4.780 -0.891 1.00 0.00 H new ATOM 255 N GLN A 16 5.615 10.080 0.581 1.00 0.00 N ATOM 256 CA GLN A 16 6.789 10.912 0.783 1.00 0.00 C ATOM 257 C GLN A 16 7.847 10.151 1.586 1.00 0.00 C ATOM 258 O GLN A 16 8.918 9.837 1.067 1.00 0.00 O ATOM 259 CB GLN A 16 6.418 12.226 1.474 1.00 0.00 C ATOM 260 CG GLN A 16 6.780 13.427 0.598 1.00 0.00 C ATOM 261 CD GLN A 16 5.528 14.047 -0.026 1.00 0.00 C ATOM 262 OE1 GLN A 16 5.116 15.147 0.306 1.00 0.00 O ATOM 263 NE2 GLN A 16 4.948 13.284 -0.948 1.00 0.00 N ATOM 0 H GLN A 16 4.729 10.528 0.815 1.00 0.00 H new ATOM 0 HA GLN A 16 7.208 11.158 -0.193 1.00 0.00 H new ATOM 0 HB2 GLN A 16 5.350 12.238 1.691 1.00 0.00 H new ATOM 0 HB3 GLN A 16 6.938 12.298 2.429 1.00 0.00 H new ATOM 0 HG2 GLN A 16 7.301 14.174 1.196 1.00 0.00 H new ATOM 0 HG3 GLN A 16 7.466 13.114 -0.189 1.00 0.00 H new ATOM 0 HE21 GLN A 16 5.344 12.373 -1.179 1.00 0.00 H new ATOM 0 HE22 GLN A 16 4.107 13.610 -1.424 1.00 0.00 H new ATOM 270 N GLU A 17 7.511 9.877 2.837 1.00 0.00 N ATOM 271 CA GLU A 17 8.419 9.159 3.716 1.00 0.00 C ATOM 272 C GLU A 17 8.850 7.841 3.070 1.00 0.00 C ATOM 273 O GLU A 17 10.042 7.591 2.897 1.00 0.00 O ATOM 274 CB GLU A 17 7.780 8.917 5.085 1.00 0.00 C ATOM 275 CG GLU A 17 8.686 9.420 6.210 1.00 0.00 C ATOM 276 CD GLU A 17 7.862 9.999 7.361 1.00 0.00 C ATOM 277 OE1 GLU A 17 6.896 9.316 7.767 1.00 0.00 O ATOM 278 OE2 GLU A 17 8.214 11.112 7.808 1.00 0.00 O ATOM 0 H GLU A 17 6.622 10.139 3.264 1.00 0.00 H new ATOM 0 HA GLU A 17 9.307 9.773 3.870 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.816 9.424 5.135 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.587 7.852 5.217 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.305 8.601 6.577 1.00 0.00 H new ATOM 0 HG3 GLU A 17 9.363 10.182 5.823 1.00 0.00 H new ATOM 283 N LYS A 18 7.857 7.031 2.734 1.00 0.00 N ATOM 284 CA LYS A 18 8.119 5.745 2.111 1.00 0.00 C ATOM 285 C LYS A 18 8.552 5.964 0.660 1.00 0.00 C ATOM 286 O LYS A 18 9.185 6.968 0.342 1.00 0.00 O ATOM 287 CB LYS A 18 6.907 4.821 2.259 1.00 0.00 C ATOM 288 CG LYS A 18 6.434 4.767 3.713 1.00 0.00 C ATOM 289 CD LYS A 18 5.413 3.645 3.915 1.00 0.00 C ATOM 290 CE LYS A 18 4.844 3.671 5.335 1.00 0.00 C ATOM 291 NZ LYS A 18 4.488 2.304 5.776 1.00 0.00 N ATOM 0 H LYS A 18 6.870 7.240 2.881 1.00 0.00 H new ATOM 0 HA LYS A 18 8.941 5.238 2.616 1.00 0.00 H new ATOM 0 HB2 LYS A 18 6.096 5.174 1.622 1.00 0.00 H new ATOM 0 HB3 LYS A 18 7.166 3.818 1.919 1.00 0.00 H new ATOM 0 HG2 LYS A 18 7.288 4.610 4.372 1.00 0.00 H new ATOM 0 HG3 LYS A 18 5.989 5.723 3.991 1.00 0.00 H new ATOM 0 HD2 LYS A 18 4.603 3.751 3.193 1.00 0.00 H new ATOM 0 HD3 LYS A 18 5.885 2.681 3.726 1.00 0.00 H new ATOM 0 HE2 LYS A 18 5.576 4.101 6.019 1.00 0.00 H new ATOM 0 HE3 LYS A 18 3.963 4.311 5.368 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 4.103 2.340 6.742 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 3.773 1.907 5.133 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 5.337 1.703 5.764 1.00 0.00 H new ATOM 301 N GLU A 19 8.192 5.006 -0.182 1.00 0.00 N ATOM 302 CA GLU A 19 8.536 5.081 -1.592 1.00 0.00 C ATOM 303 C GLU A 19 10.055 5.018 -1.772 1.00 0.00 C ATOM 304 O GLU A 19 10.590 3.996 -2.200 1.00 0.00 O ATOM 305 CB GLU A 19 7.961 6.347 -2.229 1.00 0.00 C ATOM 306 CG GLU A 19 6.478 6.168 -2.561 1.00 0.00 C ATOM 307 CD GLU A 19 6.127 6.851 -3.885 1.00 0.00 C ATOM 308 OE1 GLU A 19 6.673 7.950 -4.119 1.00 0.00 O ATOM 309 OE2 GLU A 19 5.319 6.258 -4.632 1.00 0.00 O ATOM 0 H GLU A 19 7.666 4.174 0.085 1.00 0.00 H new ATOM 0 HA GLU A 19 8.094 4.224 -2.100 1.00 0.00 H new ATOM 0 HB2 GLU A 19 8.086 7.190 -1.549 1.00 0.00 H new ATOM 0 HB3 GLU A 19 8.515 6.585 -3.137 1.00 0.00 H new ATOM 0 HG2 GLU A 19 6.241 5.106 -2.621 1.00 0.00 H new ATOM 0 HG3 GLU A 19 5.869 6.586 -1.759 1.00 0.00 H new ATOM 314 N LYS A 20 10.705 6.121 -1.436 1.00 0.00 N ATOM 315 CA LYS A 20 12.150 6.204 -1.555 1.00 0.00 C ATOM 316 C LYS A 20 12.771 4.880 -1.104 1.00 0.00 C ATOM 317 O LYS A 20 13.363 4.162 -1.909 1.00 0.00 O ATOM 318 CB LYS A 20 12.682 7.422 -0.797 1.00 0.00 C ATOM 319 CG LYS A 20 12.740 8.652 -1.707 1.00 0.00 C ATOM 320 CD LYS A 20 11.409 8.860 -2.433 1.00 0.00 C ATOM 321 CE LYS A 20 11.554 9.883 -3.561 1.00 0.00 C ATOM 322 NZ LYS A 20 10.365 10.764 -3.616 1.00 0.00 N ATOM 0 H LYS A 20 10.257 6.966 -1.081 1.00 0.00 H new ATOM 0 HA LYS A 20 12.438 6.355 -2.595 1.00 0.00 H new ATOM 0 HB2 LYS A 20 12.042 7.629 0.060 1.00 0.00 H new ATOM 0 HB3 LYS A 20 13.677 7.206 -0.407 1.00 0.00 H new ATOM 0 HG2 LYS A 20 12.978 9.536 -1.115 1.00 0.00 H new ATOM 0 HG3 LYS A 20 13.541 8.532 -2.436 1.00 0.00 H new ATOM 0 HD2 LYS A 20 11.061 7.911 -2.841 1.00 0.00 H new ATOM 0 HD3 LYS A 20 10.653 9.199 -1.724 1.00 0.00 H new ATOM 0 HE2 LYS A 20 12.451 10.482 -3.404 1.00 0.00 H new ATOM 0 HE3 LYS A 20 11.677 9.368 -4.514 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 10.479 11.453 -4.387 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 9.515 10.190 -3.787 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 10.265 11.269 -2.712 1.00 0.00 H new ATOM 332 N GLN A 21 12.615 4.598 0.181 1.00 0.00 N ATOM 333 CA GLN A 21 13.154 3.373 0.748 1.00 0.00 C ATOM 334 C GLN A 21 12.568 2.155 0.033 1.00 0.00 C ATOM 335 O GLN A 21 13.286 1.203 -0.271 1.00 0.00 O ATOM 336 CB GLN A 21 12.890 3.305 2.254 1.00 0.00 C ATOM 337 CG GLN A 21 11.400 3.467 2.558 1.00 0.00 C ATOM 338 CD GLN A 21 11.187 4.283 3.835 1.00 0.00 C ATOM 339 OE1 GLN A 21 10.571 3.838 4.790 1.00 0.00 O ATOM 340 NE2 GLN A 21 11.727 5.498 3.798 1.00 0.00 N ATOM 0 H GLN A 21 12.124 5.196 0.845 1.00 0.00 H new ATOM 0 HA GLN A 21 14.234 3.371 0.601 1.00 0.00 H new ATOM 0 HB2 GLN A 21 13.243 2.351 2.646 1.00 0.00 H new ATOM 0 HB3 GLN A 21 13.455 4.087 2.761 1.00 0.00 H new ATOM 0 HG2 GLN A 21 10.906 3.960 1.721 1.00 0.00 H new ATOM 0 HG3 GLN A 21 10.939 2.486 2.668 1.00 0.00 H new ATOM 0 HE21 GLN A 21 12.230 5.807 2.966 1.00 0.00 H new ATOM 0 HE22 GLN A 21 11.638 6.120 4.601 1.00 0.00 H new ATOM 347 N GLN A 22 11.267 2.222 -0.215 1.00 0.00 N ATOM 348 CA GLN A 22 10.577 1.136 -0.889 1.00 0.00 C ATOM 349 C GLN A 22 11.321 0.746 -2.168 1.00 0.00 C ATOM 350 O GLN A 22 12.274 1.414 -2.564 1.00 0.00 O ATOM 351 CB GLN A 22 9.125 1.514 -1.192 1.00 0.00 C ATOM 352 CG GLN A 22 8.170 0.872 -0.184 1.00 0.00 C ATOM 353 CD GLN A 22 8.529 1.279 1.247 1.00 0.00 C ATOM 354 OE1 GLN A 22 8.835 2.424 1.536 1.00 0.00 O ATOM 355 NE2 GLN A 22 8.473 0.280 2.124 1.00 0.00 N ATOM 0 H GLN A 22 10.674 3.012 0.039 1.00 0.00 H new ATOM 0 HA GLN A 22 10.562 0.273 -0.224 1.00 0.00 H new ATOM 0 HB2 GLN A 22 9.014 2.598 -1.164 1.00 0.00 H new ATOM 0 HB3 GLN A 22 8.865 1.193 -2.201 1.00 0.00 H new ATOM 0 HG2 GLN A 22 7.146 1.173 -0.405 1.00 0.00 H new ATOM 0 HG3 GLN A 22 8.211 -0.213 -0.279 1.00 0.00 H new ATOM 0 HE21 GLN A 22 8.209 -0.656 1.815 1.00 0.00 H new ATOM 0 HE22 GLN A 22 8.694 0.450 3.105 1.00 0.00 H new ATOM 362 N ALA A 23 10.856 -0.334 -2.777 1.00 0.00 N ATOM 363 CA ALA A 23 11.466 -0.821 -4.003 1.00 0.00 C ATOM 364 C ALA A 23 12.845 -1.404 -3.687 1.00 0.00 C ATOM 365 O ALA A 23 13.081 -2.594 -3.886 1.00 0.00 O ATOM 366 CB ALA A 23 11.534 0.315 -5.026 1.00 0.00 C ATOM 0 H ALA A 23 10.065 -0.886 -2.445 1.00 0.00 H new ATOM 0 HA ALA A 23 10.864 -1.618 -4.440 1.00 0.00 H new ATOM 0 HB1 ALA A 23 11.992 -0.050 -5.945 1.00 0.00 H new ATOM 0 HB2 ALA A 23 10.527 0.673 -5.239 1.00 0.00 H new ATOM 0 HB3 ALA A 23 12.132 1.132 -4.623 1.00 0.00 H new ATOM 372 N GLU A 24 13.719 -0.536 -3.198 1.00 0.00 N ATOM 373 CA GLU A 24 15.070 -0.950 -2.852 1.00 0.00 C ATOM 374 C GLU A 24 15.067 -1.705 -1.521 1.00 0.00 C ATOM 375 O GLU A 24 16.085 -2.271 -1.123 1.00 0.00 O ATOM 376 CB GLU A 24 16.014 0.253 -2.797 1.00 0.00 C ATOM 377 CG GLU A 24 17.336 -0.056 -3.504 1.00 0.00 C ATOM 378 CD GLU A 24 17.092 -0.773 -4.834 1.00 0.00 C ATOM 379 OE1 GLU A 24 17.543 -0.297 -5.886 1.00 0.00 O ATOM 0 H GLU A 24 13.519 0.451 -3.033 1.00 0.00 H new ATOM 0 HA GLU A 24 15.435 -1.622 -3.629 1.00 0.00 H new ATOM 0 HB2 GLU A 24 15.539 1.115 -3.266 1.00 0.00 H new ATOM 0 HB3 GLU A 24 16.207 0.522 -1.758 1.00 0.00 H new ATOM 0 HG2 GLU A 24 17.883 0.870 -3.681 1.00 0.00 H new ATOM 0 HG3 GLU A 24 17.960 -0.677 -2.861 1.00 0.00 H new ATOM 386 N ASN A 25 13.913 -1.691 -0.870 1.00 0.00 N ATOM 387 CA ASN A 25 13.766 -2.368 0.407 1.00 0.00 C ATOM 388 C ASN A 25 12.796 -3.542 0.248 1.00 0.00 C ATOM 389 O ASN A 25 12.691 -4.389 1.134 1.00 0.00 O ATOM 390 CB ASN A 25 13.198 -1.424 1.468 1.00 0.00 C ATOM 391 CG ASN A 25 14.286 -0.981 2.447 1.00 0.00 C ATOM 392 OD1 ASN A 25 14.557 -1.625 3.448 1.00 0.00 O ATOM 393 ND2 ASN A 25 14.893 0.152 2.105 1.00 0.00 N ATOM 0 H ASN A 25 13.071 -1.221 -1.203 1.00 0.00 H new ATOM 0 HA ASN A 25 14.751 -2.713 0.722 1.00 0.00 H new ATOM 0 HB2 ASN A 25 12.760 -0.550 0.985 1.00 0.00 H new ATOM 0 HB3 ASN A 25 12.396 -1.923 2.012 1.00 0.00 H new ATOM 0 HD21 ASN A 25 15.634 0.532 2.694 1.00 0.00 H new ATOM 0 HD22 ASN A 25 14.618 0.641 1.253 1.00 0.00 H new ATOM 399 N ASN A 26 12.112 -3.552 -0.886 1.00 0.00 N ATOM 400 CA ASN A 26 11.154 -4.607 -1.172 1.00 0.00 C ATOM 401 C ASN A 26 11.906 -5.879 -1.567 1.00 0.00 C ATOM 402 O ASN A 26 11.627 -6.957 -1.043 1.00 0.00 O ATOM 403 CB ASN A 26 10.238 -4.218 -2.335 1.00 0.00 C ATOM 404 CG ASN A 26 8.913 -3.651 -1.823 1.00 0.00 C ATOM 405 OD1 ASN A 26 7.841 -3.976 -2.306 1.00 0.00 O ATOM 406 ND2 ASN A 26 9.047 -2.785 -0.822 1.00 0.00 N ATOM 0 H ASN A 26 12.202 -2.847 -1.618 1.00 0.00 H new ATOM 0 HA ASN A 26 10.552 -4.769 -0.278 1.00 0.00 H new ATOM 0 HB2 ASN A 26 10.736 -3.479 -2.963 1.00 0.00 H new ATOM 0 HB3 ASN A 26 10.047 -5.090 -2.960 1.00 0.00 H new ATOM 0 HD21 ASN A 26 8.222 -2.349 -0.411 1.00 0.00 H new ATOM 0 HD22 ASN A 26 9.975 -2.558 -0.465 1.00 0.00 H new