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= -0.184 X(o=-0.18,f=-0.18) 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= -1.76 X(o=-1.8,f=-1.7!) USER MOD Single : A 22 GLN : amide:sc= -2.11 K(o=-2.1,f=-6.8!) USER MOD Single : A 25 ASN : amide:sc= 0.188 X(o=0.19,f=0) USER MOD Single : A 26 ASN : amide:sc= -0.0673 X(o=-0.067,f=0) USER MOD ----------------------------------------------------------------- ATOM 117 N ARG A 8 -5.911 10.557 -1.395 1.00 0.00 N ATOM 118 CA ARG A 8 -5.024 11.633 -1.802 1.00 0.00 C ATOM 119 C ARG A 8 -4.161 12.084 -0.622 1.00 0.00 C ATOM 120 O ARG A 8 -2.952 12.259 -0.764 1.00 0.00 O ATOM 121 CB ARG A 8 -5.815 12.829 -2.334 1.00 0.00 C ATOM 122 CG ARG A 8 -6.622 12.445 -3.575 1.00 0.00 C ATOM 123 CD ARG A 8 -6.259 13.339 -4.763 1.00 0.00 C ATOM 124 NE ARG A 8 -5.345 12.619 -5.678 1.00 0.00 N ATOM 125 CZ ARG A 8 -4.998 13.061 -6.894 1.00 0.00 C ATOM 126 NH1 ARG A 8 -5.486 14.222 -7.350 1.00 0.00 N ATOM 127 NH2 ARG A 8 -4.163 12.340 -7.656 1.00 0.00 N ATOM 0 HA ARG A 8 -4.385 11.252 -2.599 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.487 13.199 -1.559 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -5.131 13.642 -2.578 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -6.432 11.402 -3.829 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -7.687 12.532 -3.362 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -7.163 13.634 -5.296 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -5.785 14.254 -4.408 1.00 0.00 H new ATOM 0 HE ARG A 8 -4.955 11.731 -5.363 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -6.122 14.770 -6.771 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -5.221 14.558 -8.276 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -3.792 11.455 -7.310 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -3.899 12.676 -8.582 1.00 0.00 H new ATOM 138 N LYS A 9 -4.816 12.260 0.515 1.00 0.00 N ATOM 139 CA LYS A 9 -4.124 12.688 1.720 1.00 0.00 C ATOM 140 C LYS A 9 -3.372 11.498 2.322 1.00 0.00 C ATOM 141 O LYS A 9 -2.265 11.653 2.832 1.00 0.00 O ATOM 142 CB LYS A 9 -5.100 13.353 2.691 1.00 0.00 C ATOM 143 CG LYS A 9 -4.699 13.084 4.143 1.00 0.00 C ATOM 144 CD LYS A 9 -5.404 11.839 4.685 1.00 0.00 C ATOM 145 CE LYS A 9 -4.768 11.376 5.997 1.00 0.00 C ATOM 146 NZ LYS A 9 -5.298 12.159 7.135 1.00 0.00 N ATOM 0 H LYS A 9 -5.819 12.114 0.628 1.00 0.00 H new ATOM 0 HA LYS A 9 -3.380 13.448 1.482 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -5.123 14.428 2.510 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.108 12.978 2.513 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -3.619 12.952 4.207 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.952 13.947 4.760 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -6.460 12.056 4.845 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -5.351 11.037 3.948 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -4.970 10.316 6.152 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -3.685 11.489 5.943 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -4.856 11.832 8.018 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -5.083 13.167 6.993 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -6.328 12.030 7.195 1.00 0.00 H new ATOM 175 N ILE A 11 -1.944 9.251 0.861 1.00 0.00 N ATOM 176 CA ILE A 11 -0.711 9.055 0.118 1.00 0.00 C ATOM 177 C ILE A 11 0.299 10.130 0.521 1.00 0.00 C ATOM 178 O ILE A 11 0.725 10.186 1.673 1.00 0.00 O ATOM 179 CB ILE A 11 -0.995 9.009 -1.385 1.00 0.00 C ATOM 180 CG1 ILE A 11 -2.096 7.996 -1.706 1.00 0.00 C ATOM 181 CG2 ILE A 11 0.287 8.733 -2.176 1.00 0.00 C ATOM 182 CD1 ILE A 11 -3.399 8.704 -2.082 1.00 0.00 C ATOM 0 HA ILE A 11 -0.265 8.091 0.365 1.00 0.00 H new ATOM 0 HB ILE A 11 -1.361 9.988 -1.694 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.777 7.354 -2.527 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -2.264 7.351 -0.844 1.00 0.00 H new ATOM 0 HG21 ILE A 11 0.058 8.705 -3.241 1.00 0.00 H new ATOM 0 HG22 ILE A 11 1.012 9.523 -1.981 1.00 0.00 H new ATOM 0 HG23 ILE A 11 0.704 7.774 -1.869 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.165 7.962 -2.305 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -3.728 9.326 -1.250 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -3.233 9.330 -2.959 1.00 0.00 H new ATOM 193 N GLU A 12 0.654 10.958 -0.451 1.00 0.00 N ATOM 194 CA GLU A 12 1.606 12.028 -0.212 1.00 0.00 C ATOM 195 C GLU A 12 2.555 11.650 0.927 1.00 0.00 C ATOM 196 O GLU A 12 3.566 10.986 0.703 1.00 0.00 O ATOM 197 CB GLU A 12 0.888 13.345 0.088 1.00 0.00 C ATOM 198 CG GLU A 12 0.279 13.940 -1.185 1.00 0.00 C ATOM 199 CD GLU A 12 0.513 15.450 -1.251 1.00 0.00 C ATOM 200 OE1 GLU A 12 0.181 16.120 -0.249 1.00 0.00 O ATOM 201 OE2 GLU A 12 1.020 15.901 -2.301 1.00 0.00 O ATOM 0 H GLU A 12 0.299 10.909 -1.406 1.00 0.00 H new ATOM 0 HA GLU A 12 2.195 12.172 -1.118 1.00 0.00 H new ATOM 0 HB2 GLU A 12 0.104 13.176 0.826 1.00 0.00 H new ATOM 0 HB3 GLU A 12 1.590 14.055 0.526 1.00 0.00 H new ATOM 0 HG2 GLU A 12 0.718 13.462 -2.060 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -0.791 13.733 -1.212 1.00 0.00 H new ATOM 206 N ILE A 13 2.196 12.090 2.124 1.00 0.00 N ATOM 207 CA ILE A 13 3.002 11.805 3.299 1.00 0.00 C ATOM 208 C ILE A 13 3.549 10.380 3.204 1.00 0.00 C ATOM 209 O ILE A 13 4.761 10.179 3.134 1.00 0.00 O ATOM 210 CB ILE A 13 2.202 12.074 4.576 1.00 0.00 C ATOM 211 CG1 ILE A 13 2.033 13.576 4.811 1.00 0.00 C ATOM 212 CG2 ILE A 13 2.838 11.373 5.778 1.00 0.00 C ATOM 213 CD1 ILE A 13 3.386 14.250 5.049 1.00 0.00 C ATOM 0 H ILE A 13 1.358 12.642 2.306 1.00 0.00 H new ATOM 0 HA ILE A 13 3.862 12.474 3.343 1.00 0.00 H new ATOM 0 HB ILE A 13 1.204 11.654 4.449 1.00 0.00 H new ATOM 0 HG12 ILE A 13 1.543 14.030 3.949 1.00 0.00 H new ATOM 0 HG13 ILE A 13 1.384 13.742 5.671 1.00 0.00 H new ATOM 0 HG21 ILE A 13 2.251 11.580 6.673 1.00 0.00 H new ATOM 0 HG22 ILE A 13 2.863 10.298 5.601 1.00 0.00 H new ATOM 0 HG23 ILE A 13 3.854 11.741 5.918 1.00 0.00 H new ATOM 0 HD11 ILE A 13 3.237 15.317 5.213 1.00 0.00 H new ATOM 0 HD12 ILE A 13 3.862 13.811 5.926 1.00 0.00 H new ATOM 0 HD13 ILE A 13 4.024 14.103 4.178 1.00 0.00 H new ATOM 224 N GLU A 14 2.630 9.426 3.204 1.00 0.00 N ATOM 225 CA GLU A 14 3.005 8.025 3.120 1.00 0.00 C ATOM 226 C GLU A 14 4.091 7.830 2.059 1.00 0.00 C ATOM 227 O GLU A 14 5.110 7.192 2.320 1.00 0.00 O ATOM 228 CB GLU A 14 1.786 7.148 2.823 1.00 0.00 C ATOM 229 CG GLU A 14 1.066 6.756 4.115 1.00 0.00 C ATOM 230 CD GLU A 14 0.470 5.351 4.005 1.00 0.00 C ATOM 231 OE1 GLU A 14 -0.511 5.210 3.241 1.00 0.00 O ATOM 232 OE2 GLU A 14 1.007 4.451 4.687 1.00 0.00 O ATOM 0 H GLU A 14 1.626 9.596 3.261 1.00 0.00 H new ATOM 0 HA GLU A 14 3.407 7.718 4.086 1.00 0.00 H new ATOM 0 HB2 GLU A 14 1.099 7.683 2.168 1.00 0.00 H new ATOM 0 HB3 GLU A 14 2.100 6.250 2.291 1.00 0.00 H new ATOM 0 HG2 GLU A 14 1.764 6.794 4.951 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.275 7.475 4.327 1.00 0.00 H new ATOM 237 N LYS A 15 3.837 8.391 0.887 1.00 0.00 N ATOM 238 CA LYS A 15 4.780 8.287 -0.214 1.00 0.00 C ATOM 239 C LYS A 15 6.078 9.002 0.165 1.00 0.00 C ATOM 240 O LYS A 15 7.141 8.383 0.215 1.00 0.00 O ATOM 241 CB LYS A 15 4.151 8.800 -1.510 1.00 0.00 C ATOM 242 CG LYS A 15 3.985 7.668 -2.525 1.00 0.00 C ATOM 243 CD LYS A 15 3.281 6.465 -1.896 1.00 0.00 C ATOM 244 CE LYS A 15 2.446 5.713 -2.934 1.00 0.00 C ATOM 245 NZ LYS A 15 2.487 4.256 -2.675 1.00 0.00 N ATOM 0 H LYS A 15 2.991 8.920 0.675 1.00 0.00 H new ATOM 0 HA LYS A 15 5.032 7.244 -0.402 1.00 0.00 H new ATOM 0 HB2 LYS A 15 3.180 9.246 -1.295 1.00 0.00 H new ATOM 0 HB3 LYS A 15 4.775 9.586 -1.935 1.00 0.00 H new ATOM 0 HG2 LYS A 15 3.410 8.023 -3.380 1.00 0.00 H new ATOM 0 HG3 LYS A 15 4.963 7.366 -2.901 1.00 0.00 H new ATOM 0 HD2 LYS A 15 4.021 5.792 -1.463 1.00 0.00 H new ATOM 0 HD3 LYS A 15 2.639 6.800 -1.081 1.00 0.00 H new ATOM 0 HE2 LYS A 15 1.415 6.065 -2.904 1.00 0.00 H new ATOM 0 HE3 LYS A 15 2.825 5.921 -3.935 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 1.915 3.760 -3.388 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 3.471 3.922 -2.726 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 2.104 4.061 -1.728 1.00 0.00 H new ATOM 255 N GLN A 16 5.952 10.295 0.422 1.00 0.00 N ATOM 256 CA GLN A 16 7.101 11.101 0.794 1.00 0.00 C ATOM 257 C GLN A 16 8.027 10.309 1.720 1.00 0.00 C ATOM 258 O GLN A 16 9.226 10.203 1.463 1.00 0.00 O ATOM 259 CB GLN A 16 6.664 12.413 1.448 1.00 0.00 C ATOM 260 CG GLN A 16 6.965 13.607 0.538 1.00 0.00 C ATOM 261 CD GLN A 16 6.308 13.430 -0.832 1.00 0.00 C ATOM 262 OE1 GLN A 16 6.965 13.255 -1.846 1.00 0.00 O ATOM 263 NE2 GLN A 16 4.980 13.488 -0.807 1.00 0.00 N ATOM 0 H GLN A 16 5.070 10.805 0.380 1.00 0.00 H new ATOM 0 HA GLN A 16 7.652 11.352 -0.112 1.00 0.00 H new ATOM 0 HB2 GLN A 16 5.597 12.377 1.666 1.00 0.00 H new ATOM 0 HB3 GLN A 16 7.179 12.538 2.400 1.00 0.00 H new ATOM 0 HG2 GLN A 16 6.603 14.524 1.003 1.00 0.00 H new ATOM 0 HG3 GLN A 16 8.043 13.715 0.417 1.00 0.00 H new ATOM 0 HE21 GLN A 16 4.493 13.637 0.077 1.00 0.00 H new ATOM 0 HE22 GLN A 16 4.449 13.383 -1.671 1.00 0.00 H new ATOM 270 N GLU A 17 7.437 9.775 2.779 1.00 0.00 N ATOM 271 CA GLU A 17 8.193 8.997 3.745 1.00 0.00 C ATOM 272 C GLU A 17 8.593 7.648 3.143 1.00 0.00 C ATOM 273 O GLU A 17 9.762 7.270 3.179 1.00 0.00 O ATOM 274 CB GLU A 17 7.399 8.807 5.039 1.00 0.00 C ATOM 275 CG GLU A 17 8.171 9.352 6.242 1.00 0.00 C ATOM 276 CD GLU A 17 8.029 8.426 7.451 1.00 0.00 C ATOM 277 OE1 GLU A 17 8.139 7.199 7.240 1.00 0.00 O ATOM 278 OE2 GLU A 17 7.813 8.965 8.557 1.00 0.00 O ATOM 0 H GLU A 17 6.443 9.866 2.989 1.00 0.00 H new ATOM 0 HA GLU A 17 9.101 9.546 3.993 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.438 9.316 4.958 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.187 7.748 5.188 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.225 9.460 5.984 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.802 10.346 6.495 1.00 0.00 H new ATOM 283 N LYS A 18 7.597 6.959 2.604 1.00 0.00 N ATOM 284 CA LYS A 18 7.830 5.660 1.996 1.00 0.00 C ATOM 285 C LYS A 18 8.541 5.850 0.654 1.00 0.00 C ATOM 286 O LYS A 18 9.251 6.835 0.459 1.00 0.00 O ATOM 287 CB LYS A 18 6.521 4.874 1.892 1.00 0.00 C ATOM 288 CG LYS A 18 6.780 3.367 1.945 1.00 0.00 C ATOM 289 CD LYS A 18 5.910 2.699 3.012 1.00 0.00 C ATOM 290 CE LYS A 18 4.697 2.015 2.380 1.00 0.00 C ATOM 291 NZ LYS A 18 4.217 0.911 3.241 1.00 0.00 N ATOM 0 H LYS A 18 6.628 7.276 2.576 1.00 0.00 H new ATOM 0 HA LYS A 18 8.487 5.058 2.624 1.00 0.00 H new ATOM 0 HB2 LYS A 18 5.855 5.161 2.706 1.00 0.00 H new ATOM 0 HB3 LYS A 18 6.014 5.127 0.961 1.00 0.00 H new ATOM 0 HG2 LYS A 18 6.572 2.924 0.971 1.00 0.00 H new ATOM 0 HG3 LYS A 18 7.832 3.182 2.161 1.00 0.00 H new ATOM 0 HD2 LYS A 18 6.501 1.966 3.561 1.00 0.00 H new ATOM 0 HD3 LYS A 18 5.577 3.445 3.734 1.00 0.00 H new ATOM 0 HE2 LYS A 18 3.898 2.742 2.232 1.00 0.00 H new ATOM 0 HE3 LYS A 18 4.962 1.628 1.396 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 3.393 0.458 2.797 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 4.975 0.210 3.361 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 3.945 1.289 4.171 1.00 0.00 H new ATOM 301 N GLU A 19 8.325 4.892 -0.234 1.00 0.00 N ATOM 302 CA GLU A 19 8.936 4.942 -1.552 1.00 0.00 C ATOM 303 C GLU A 19 10.461 4.920 -1.431 1.00 0.00 C ATOM 304 O GLU A 19 11.087 3.875 -1.604 1.00 0.00 O ATOM 305 CB GLU A 19 8.466 6.173 -2.328 1.00 0.00 C ATOM 306 CG GLU A 19 7.129 5.905 -3.023 1.00 0.00 C ATOM 307 CD GLU A 19 6.919 6.863 -4.197 1.00 0.00 C ATOM 308 OE1 GLU A 19 7.040 8.085 -3.961 1.00 0.00 O ATOM 309 OE2 GLU A 19 6.643 6.353 -5.305 1.00 0.00 O ATOM 0 H GLU A 19 7.736 4.076 -0.068 1.00 0.00 H new ATOM 0 HA GLU A 19 8.622 4.060 -2.110 1.00 0.00 H new ATOM 0 HB2 GLU A 19 8.364 7.019 -1.648 1.00 0.00 H new ATOM 0 HB3 GLU A 19 9.216 6.449 -3.069 1.00 0.00 H new ATOM 0 HG2 GLU A 19 7.101 4.875 -3.380 1.00 0.00 H new ATOM 0 HG3 GLU A 19 6.314 6.017 -2.308 1.00 0.00 H new ATOM 314 N LYS A 20 11.016 6.085 -1.132 1.00 0.00 N ATOM 315 CA LYS A 20 12.456 6.213 -0.987 1.00 0.00 C ATOM 316 C LYS A 20 12.999 4.990 -0.246 1.00 0.00 C ATOM 317 O LYS A 20 13.824 4.251 -0.782 1.00 0.00 O ATOM 318 CB LYS A 20 12.810 7.543 -0.319 1.00 0.00 C ATOM 319 CG LYS A 20 12.123 8.713 -1.027 1.00 0.00 C ATOM 320 CD LYS A 20 13.133 9.802 -1.393 1.00 0.00 C ATOM 321 CE LYS A 20 13.753 9.536 -2.766 1.00 0.00 C ATOM 322 NZ LYS A 20 13.866 10.795 -3.536 1.00 0.00 N ATOM 0 H LYS A 20 10.494 6.949 -0.986 1.00 0.00 H new ATOM 0 HA LYS A 20 12.938 6.235 -1.965 1.00 0.00 H new ATOM 0 HB2 LYS A 20 12.509 7.520 0.728 1.00 0.00 H new ATOM 0 HB3 LYS A 20 13.890 7.687 -0.337 1.00 0.00 H new ATOM 0 HG2 LYS A 20 11.626 8.356 -1.929 1.00 0.00 H new ATOM 0 HG3 LYS A 20 11.351 9.131 -0.381 1.00 0.00 H new ATOM 0 HD2 LYS A 20 12.640 10.774 -1.395 1.00 0.00 H new ATOM 0 HD3 LYS A 20 13.918 9.844 -0.638 1.00 0.00 H new ATOM 0 HE2 LYS A 20 14.739 9.087 -2.646 1.00 0.00 H new ATOM 0 HE3 LYS A 20 13.141 8.820 -3.315 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 14.289 10.597 -4.465 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 12.921 11.208 -3.667 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 14.468 11.466 -3.018 1.00 0.00 H new ATOM 332 N GLN A 21 12.515 4.812 0.974 1.00 0.00 N ATOM 333 CA GLN A 21 12.941 3.691 1.794 1.00 0.00 C ATOM 334 C GLN A 21 12.523 2.370 1.145 1.00 0.00 C ATOM 335 O GLN A 21 13.229 1.369 1.255 1.00 0.00 O ATOM 336 CB GLN A 21 12.383 3.806 3.214 1.00 0.00 C ATOM 337 CG GLN A 21 13.099 4.907 3.997 1.00 0.00 C ATOM 338 CD GLN A 21 12.210 6.144 4.138 1.00 0.00 C ATOM 339 OE1 GLN A 21 11.160 6.120 4.760 1.00 0.00 O ATOM 340 NE2 GLN A 21 12.686 7.226 3.527 1.00 0.00 N ATOM 0 H GLN A 21 11.831 5.426 1.415 1.00 0.00 H new ATOM 0 HA GLN A 21 14.029 3.710 1.865 1.00 0.00 H new ATOM 0 HB2 GLN A 21 11.315 4.020 3.173 1.00 0.00 H new ATOM 0 HB3 GLN A 21 12.497 2.854 3.732 1.00 0.00 H new ATOM 0 HG2 GLN A 21 13.373 4.537 4.985 1.00 0.00 H new ATOM 0 HG3 GLN A 21 14.025 5.176 3.489 1.00 0.00 H new ATOM 0 HE21 GLN A 21 13.572 7.179 3.023 1.00 0.00 H new ATOM 0 HE22 GLN A 21 12.165 8.102 3.563 1.00 0.00 H new ATOM 347 N GLN A 22 11.377 2.409 0.483 1.00 0.00 N ATOM 348 CA GLN A 22 10.856 1.228 -0.185 1.00 0.00 C ATOM 349 C GLN A 22 11.748 0.850 -1.369 1.00 0.00 C ATOM 350 O GLN A 22 12.784 1.475 -1.594 1.00 0.00 O ATOM 351 CB GLN A 22 9.410 1.446 -0.634 1.00 0.00 C ATOM 352 CG GLN A 22 8.453 0.534 0.138 1.00 0.00 C ATOM 353 CD GLN A 22 8.721 0.608 1.642 1.00 0.00 C ATOM 354 OE1 GLN A 22 9.356 1.522 2.142 1.00 0.00 O ATOM 355 NE2 GLN A 22 8.202 -0.402 2.334 1.00 0.00 N ATOM 0 H GLN A 22 10.793 3.241 0.394 1.00 0.00 H new ATOM 0 HA GLN A 22 10.860 0.401 0.525 1.00 0.00 H new ATOM 0 HB2 GLN A 22 9.130 2.488 -0.478 1.00 0.00 H new ATOM 0 HB3 GLN A 22 9.323 1.249 -1.703 1.00 0.00 H new ATOM 0 HG2 GLN A 22 7.423 0.825 -0.066 1.00 0.00 H new ATOM 0 HG3 GLN A 22 8.568 -0.494 -0.206 1.00 0.00 H new ATOM 0 HE21 GLN A 22 7.681 -1.135 1.853 1.00 0.00 H new ATOM 0 HE22 GLN A 22 8.325 -0.443 3.346 1.00 0.00 H new ATOM 362 N ALA A 23 11.313 -0.168 -2.095 1.00 0.00 N ATOM 363 CA ALA A 23 12.059 -0.637 -3.250 1.00 0.00 C ATOM 364 C ALA A 23 13.349 -1.312 -2.780 1.00 0.00 C ATOM 365 O ALA A 23 13.544 -2.506 -2.999 1.00 0.00 O ATOM 366 CB ALA A 23 12.326 0.537 -4.195 1.00 0.00 C ATOM 0 H ALA A 23 10.452 -0.682 -1.906 1.00 0.00 H new ATOM 0 HA ALA A 23 11.483 -1.378 -3.804 1.00 0.00 H new ATOM 0 HB1 ALA A 23 12.886 0.186 -5.062 1.00 0.00 H new ATOM 0 HB2 ALA A 23 11.378 0.963 -4.523 1.00 0.00 H new ATOM 0 HB3 ALA A 23 12.905 1.299 -3.674 1.00 0.00 H new ATOM 372 N GLU A 24 14.197 -0.518 -2.143 1.00 0.00 N ATOM 373 CA GLU A 24 15.462 -1.024 -1.640 1.00 0.00 C ATOM 374 C GLU A 24 15.223 -2.000 -0.485 1.00 0.00 C ATOM 375 O GLU A 24 16.049 -2.871 -0.223 1.00 0.00 O ATOM 376 CB GLU A 24 16.378 0.122 -1.207 1.00 0.00 C ATOM 377 CG GLU A 24 17.273 0.575 -2.363 1.00 0.00 C ATOM 378 CD GLU A 24 16.983 -0.234 -3.629 1.00 0.00 C ATOM 379 OE1 GLU A 24 17.335 0.201 -4.736 1.00 0.00 O ATOM 0 H GLU A 24 14.032 0.473 -1.964 1.00 0.00 H new ATOM 0 HA GLU A 24 15.962 -1.561 -2.446 1.00 0.00 H new ATOM 0 HB2 GLU A 24 15.776 0.961 -0.858 1.00 0.00 H new ATOM 0 HB3 GLU A 24 16.996 -0.198 -0.368 1.00 0.00 H new ATOM 0 HG2 GLU A 24 17.111 1.635 -2.559 1.00 0.00 H new ATOM 0 HG3 GLU A 24 18.320 0.458 -2.084 1.00 0.00 H new ATOM 386 N ASN A 25 14.087 -1.819 0.174 1.00 0.00 N ATOM 387 CA ASN A 25 13.728 -2.673 1.294 1.00 0.00 C ATOM 388 C ASN A 25 12.857 -3.826 0.792 1.00 0.00 C ATOM 389 O ASN A 25 12.692 -4.831 1.482 1.00 0.00 O ATOM 390 CB ASN A 25 12.929 -1.898 2.343 1.00 0.00 C ATOM 391 CG ASN A 25 13.796 -1.569 3.560 1.00 0.00 C ATOM 392 OD1 ASN A 25 13.846 -2.301 4.534 1.00 0.00 O ATOM 393 ND2 ASN A 25 14.474 -0.430 3.449 1.00 0.00 N ATOM 0 H ASN A 25 13.404 -1.094 -0.046 1.00 0.00 H new ATOM 0 HA ASN A 25 14.649 -3.044 1.744 1.00 0.00 H new ATOM 0 HB2 ASN A 25 12.546 -0.976 1.905 1.00 0.00 H new ATOM 0 HB3 ASN A 25 12.066 -2.486 2.655 1.00 0.00 H new ATOM 0 HD21 ASN A 25 15.082 -0.122 4.208 1.00 0.00 H new ATOM 0 HD22 ASN A 25 14.386 0.136 2.605 1.00 0.00 H new ATOM 399 N ASN A 26 12.321 -3.642 -0.406 1.00 0.00 N ATOM 400 CA ASN A 26 11.470 -4.655 -1.008 1.00 0.00 C ATOM 401 C ASN A 26 12.281 -5.935 -1.223 1.00 0.00 C ATOM 402 O ASN A 26 11.826 -7.026 -0.885 1.00 0.00 O ATOM 403 CB ASN A 26 10.944 -4.195 -2.369 1.00 0.00 C ATOM 404 CG ASN A 26 9.465 -3.813 -2.285 1.00 0.00 C ATOM 405 OD1 ASN A 26 8.636 -4.268 -3.056 1.00 0.00 O ATOM 406 ND2 ASN A 26 9.183 -2.954 -1.309 1.00 0.00 N ATOM 0 H ASN A 26 12.459 -2.807 -0.976 1.00 0.00 H new ATOM 0 HA ASN A 26 10.629 -4.831 -0.337 1.00 0.00 H new ATOM 0 HB2 ASN A 26 11.525 -3.341 -2.717 1.00 0.00 H new ATOM 0 HB3 ASN A 26 11.077 -4.991 -3.102 1.00 0.00 H new ATOM 0 HD21 ASN A 26 8.224 -2.637 -1.170 1.00 0.00 H new ATOM 0 HD22 ASN A 26 9.926 -2.613 -0.699 1.00 0.00 H new