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 Set 1.1: A 22 GLN : amide:sc= -0.86! C(o=-2!,f=-4.4!) USER MOD Set 1.2: A 26 ASN : amide:sc= -1.18! X(o=-2!,f=-2.3) USER MOD Set 2.1: A 21 GLN : amide:sc= -1.47! X(o=-7.4!,f=-7.5) USER MOD Set 2.2: A 25 ASN : amide:sc= -5.95! C(o=-7.4!,f=-13!) 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= -0.0845 X(o=-0.085,f=-0.45) 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 ----------------------------------------------------------------- ATOM 117 N ARG A 8 -6.085 10.067 -0.872 1.00 0.00 N ATOM 118 CA ARG A 8 -5.245 11.146 -1.365 1.00 0.00 C ATOM 119 C ARG A 8 -4.336 11.663 -0.247 1.00 0.00 C ATOM 120 O ARG A 8 -3.129 11.797 -0.436 1.00 0.00 O ATOM 121 CB ARG A 8 -6.090 12.302 -1.901 1.00 0.00 C ATOM 122 CG ARG A 8 -6.781 11.915 -3.210 1.00 0.00 C ATOM 123 CD ARG A 8 -6.598 13.003 -4.270 1.00 0.00 C ATOM 124 NE ARG A 8 -5.544 12.603 -5.229 1.00 0.00 N ATOM 125 CZ ARG A 8 -5.323 13.216 -6.400 1.00 0.00 C ATOM 126 NH1 ARG A 8 -6.080 14.259 -6.765 1.00 0.00 N ATOM 127 NH2 ARG A 8 -4.343 12.784 -7.207 1.00 0.00 N ATOM 0 HA ARG A 8 -4.638 10.748 -2.178 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.838 12.584 -1.160 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -5.457 13.175 -2.064 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -6.372 10.973 -3.576 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -7.844 11.753 -3.030 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -7.537 13.170 -4.798 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -6.329 13.945 -3.793 1.00 0.00 H new ATOM 0 HE ARG A 8 -4.949 11.812 -4.983 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -6.826 14.588 -6.151 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -5.911 14.725 -7.657 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -3.767 11.990 -6.929 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -4.174 13.250 -8.099 1.00 0.00 H new ATOM 138 N LYS A 9 -4.953 11.940 0.893 1.00 0.00 N ATOM 139 CA LYS A 9 -4.215 12.439 2.040 1.00 0.00 C ATOM 140 C LYS A 9 -3.390 11.303 2.644 1.00 0.00 C ATOM 141 O LYS A 9 -2.287 11.527 3.141 1.00 0.00 O ATOM 142 CB LYS A 9 -5.163 13.108 3.037 1.00 0.00 C ATOM 143 CG LYS A 9 -4.701 12.873 4.476 1.00 0.00 C ATOM 144 CD LYS A 9 -5.322 11.599 5.051 1.00 0.00 C ATOM 145 CE LYS A 9 -4.584 11.151 6.315 1.00 0.00 C ATOM 146 NZ LYS A 9 -5.216 11.736 7.519 1.00 0.00 N ATOM 0 H LYS A 9 -5.955 11.828 1.046 1.00 0.00 H new ATOM 0 HA LYS A 9 -3.513 13.214 1.733 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -5.210 14.178 2.837 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.171 12.714 2.906 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -3.614 12.797 4.505 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.977 13.727 5.094 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -6.373 11.775 5.282 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -5.288 10.805 4.305 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -4.595 10.063 6.383 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -3.539 11.456 6.261 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -4.703 11.422 8.368 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -5.183 12.774 7.459 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -6.206 11.424 7.578 1.00 0.00 H new ATOM 175 N ILE A 11 -1.914 8.772 1.142 1.00 0.00 N ATOM 176 CA ILE A 11 -0.682 8.602 0.389 1.00 0.00 C ATOM 177 C ILE A 11 0.245 9.788 0.663 1.00 0.00 C ATOM 178 O ILE A 11 0.706 9.974 1.787 1.00 0.00 O ATOM 179 CB ILE A 11 -0.987 8.390 -1.095 1.00 0.00 C ATOM 180 CG1 ILE A 11 -1.981 7.243 -1.292 1.00 0.00 C ATOM 181 CG2 ILE A 11 0.300 8.175 -1.894 1.00 0.00 C ATOM 182 CD1 ILE A 11 -3.218 7.715 -2.059 1.00 0.00 C ATOM 0 HA ILE A 11 -0.157 7.704 0.714 1.00 0.00 H new ATOM 0 HB ILE A 11 -1.458 9.295 -1.479 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.500 6.430 -1.835 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -2.280 6.845 -0.322 1.00 0.00 H new ATOM 0 HG21 ILE A 11 0.055 8.027 -2.946 1.00 0.00 H new ATOM 0 HG22 ILE A 11 0.943 9.049 -1.791 1.00 0.00 H new ATOM 0 HG23 ILE A 11 0.821 7.295 -1.515 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -3.908 6.881 -2.185 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -3.710 8.512 -1.501 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -2.918 8.089 -3.038 1.00 0.00 H new ATOM 193 N GLU A 12 0.491 10.560 -0.386 1.00 0.00 N ATOM 194 CA GLU A 12 1.354 11.723 -0.273 1.00 0.00 C ATOM 195 C GLU A 12 2.400 11.503 0.822 1.00 0.00 C ATOM 196 O GLU A 12 3.449 10.911 0.572 1.00 0.00 O ATOM 197 CB GLU A 12 0.538 12.989 -0.005 1.00 0.00 C ATOM 198 CG GLU A 12 -0.256 13.403 -1.245 1.00 0.00 C ATOM 199 CD GLU A 12 -0.634 14.885 -1.185 1.00 0.00 C ATOM 200 OE1 GLU A 12 -1.546 15.206 -0.393 1.00 0.00 O ATOM 201 OE2 GLU A 12 -0.001 15.663 -1.932 1.00 0.00 O ATOM 0 H GLU A 12 0.107 10.402 -1.318 1.00 0.00 H new ATOM 0 HA GLU A 12 1.872 11.859 -1.222 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -0.144 12.816 0.827 1.00 0.00 H new ATOM 0 HB3 GLU A 12 1.204 13.799 0.292 1.00 0.00 H new ATOM 0 HG2 GLU A 12 0.335 13.211 -2.140 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -1.159 12.797 -1.322 1.00 0.00 H new ATOM 206 N ILE A 13 2.078 11.992 2.011 1.00 0.00 N ATOM 207 CA ILE A 13 2.976 11.855 3.144 1.00 0.00 C ATOM 208 C ILE A 13 3.641 10.477 3.100 1.00 0.00 C ATOM 209 O ILE A 13 4.851 10.375 2.905 1.00 0.00 O ATOM 210 CB ILE A 13 2.236 12.139 4.452 1.00 0.00 C ATOM 211 CG1 ILE A 13 2.022 13.641 4.647 1.00 0.00 C ATOM 212 CG2 ILE A 13 2.960 11.504 5.641 1.00 0.00 C ATOM 213 CD1 ILE A 13 3.333 14.337 5.023 1.00 0.00 C ATOM 0 H ILE A 13 1.208 12.484 2.214 1.00 0.00 H new ATOM 0 HA ILE A 13 3.774 12.596 3.089 1.00 0.00 H new ATOM 0 HB ILE A 13 1.250 11.679 4.392 1.00 0.00 H new ATOM 0 HG12 ILE A 13 1.624 14.077 3.731 1.00 0.00 H new ATOM 0 HG13 ILE A 13 1.280 13.808 5.428 1.00 0.00 H new ATOM 0 HG21 ILE A 13 2.413 11.721 6.558 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.016 10.425 5.499 1.00 0.00 H new ATOM 0 HG23 ILE A 13 3.968 11.913 5.714 1.00 0.00 H new ATOM 0 HD11 ILE A 13 3.153 15.404 5.156 1.00 0.00 H new ATOM 0 HD12 ILE A 13 3.716 13.915 5.952 1.00 0.00 H new ATOM 0 HD13 ILE A 13 4.065 14.188 4.229 1.00 0.00 H new ATOM 224 N GLU A 14 2.821 9.454 3.284 1.00 0.00 N ATOM 225 CA GLU A 14 3.314 8.087 3.267 1.00 0.00 C ATOM 226 C GLU A 14 4.326 7.902 2.135 1.00 0.00 C ATOM 227 O GLU A 14 5.392 7.322 2.339 1.00 0.00 O ATOM 228 CB GLU A 14 2.161 7.090 3.141 1.00 0.00 C ATOM 229 CG GLU A 14 1.730 6.573 4.515 1.00 0.00 C ATOM 230 CD GLU A 14 1.970 5.066 4.635 1.00 0.00 C ATOM 231 OE1 GLU A 14 1.896 4.395 3.583 1.00 0.00 O ATOM 232 OE2 GLU A 14 2.221 4.620 5.774 1.00 0.00 O ATOM 0 H GLU A 14 1.818 9.544 3.446 1.00 0.00 H new ATOM 0 HA GLU A 14 3.818 7.891 4.214 1.00 0.00 H new ATOM 0 HB2 GLU A 14 1.315 7.568 2.647 1.00 0.00 H new ATOM 0 HB3 GLU A 14 2.466 6.253 2.513 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.284 7.096 5.294 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.674 6.790 4.674 1.00 0.00 H new ATOM 237 N LYS A 15 3.957 8.404 0.966 1.00 0.00 N ATOM 238 CA LYS A 15 4.819 8.301 -0.200 1.00 0.00 C ATOM 239 C LYS A 15 6.086 9.125 0.036 1.00 0.00 C ATOM 240 O LYS A 15 7.195 8.593 -0.015 1.00 0.00 O ATOM 241 CB LYS A 15 4.056 8.693 -1.467 1.00 0.00 C ATOM 242 CG LYS A 15 3.851 7.482 -2.379 1.00 0.00 C ATOM 243 CD LYS A 15 3.041 6.394 -1.671 1.00 0.00 C ATOM 244 CE LYS A 15 2.309 5.509 -2.684 1.00 0.00 C ATOM 245 NZ LYS A 15 3.014 4.218 -2.849 1.00 0.00 N ATOM 0 H LYS A 15 3.072 8.884 0.801 1.00 0.00 H new ATOM 0 HA LYS A 15 5.133 7.269 -0.353 1.00 0.00 H new ATOM 0 HB2 LYS A 15 3.089 9.117 -1.197 1.00 0.00 H new ATOM 0 HB3 LYS A 15 4.606 9.467 -2.002 1.00 0.00 H new ATOM 0 HG2 LYS A 15 3.336 7.790 -3.289 1.00 0.00 H new ATOM 0 HG3 LYS A 15 4.819 7.082 -2.681 1.00 0.00 H new ATOM 0 HD2 LYS A 15 3.704 5.782 -1.060 1.00 0.00 H new ATOM 0 HD3 LYS A 15 2.319 6.854 -0.996 1.00 0.00 H new ATOM 0 HE2 LYS A 15 1.287 5.332 -2.349 1.00 0.00 H new ATOM 0 HE3 LYS A 15 2.246 6.021 -3.644 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 2.505 3.630 -3.539 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 3.981 4.392 -3.189 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 3.052 3.724 -1.935 1.00 0.00 H new ATOM 255 N GLN A 16 5.881 10.409 0.287 1.00 0.00 N ATOM 256 CA GLN A 16 6.994 11.311 0.529 1.00 0.00 C ATOM 257 C GLN A 16 8.023 10.650 1.449 1.00 0.00 C ATOM 258 O GLN A 16 9.185 10.498 1.078 1.00 0.00 O ATOM 259 CB GLN A 16 6.506 12.637 1.117 1.00 0.00 C ATOM 260 CG GLN A 16 6.627 13.768 0.093 1.00 0.00 C ATOM 261 CD GLN A 16 5.811 13.459 -1.164 1.00 0.00 C ATOM 262 OE1 GLN A 16 6.307 12.922 -2.141 1.00 0.00 O ATOM 263 NE2 GLN A 16 4.535 13.827 -1.084 1.00 0.00 N ATOM 0 H GLN A 16 4.961 10.847 0.328 1.00 0.00 H new ATOM 0 HA GLN A 16 7.475 11.528 -0.425 1.00 0.00 H new ATOM 0 HB2 GLN A 16 5.468 12.538 1.434 1.00 0.00 H new ATOM 0 HB3 GLN A 16 7.089 12.882 2.005 1.00 0.00 H new ATOM 0 HG2 GLN A 16 6.281 14.702 0.535 1.00 0.00 H new ATOM 0 HG3 GLN A 16 7.674 13.911 -0.175 1.00 0.00 H new ATOM 0 HE21 GLN A 16 4.185 14.272 -0.236 1.00 0.00 H new ATOM 0 HE22 GLN A 16 3.907 13.664 -1.871 1.00 0.00 H new ATOM 270 N GLU A 17 7.558 10.274 2.631 1.00 0.00 N ATOM 271 CA GLU A 17 8.423 9.632 3.607 1.00 0.00 C ATOM 272 C GLU A 17 8.917 8.286 3.073 1.00 0.00 C ATOM 273 O GLU A 17 10.120 8.031 3.040 1.00 0.00 O ATOM 274 CB GLU A 17 7.707 9.461 4.947 1.00 0.00 C ATOM 275 CG GLU A 17 8.460 10.182 6.068 1.00 0.00 C ATOM 276 CD GLU A 17 8.534 9.313 7.324 1.00 0.00 C ATOM 277 OE1 GLU A 17 7.450 9.011 7.871 1.00 0.00 O ATOM 278 OE2 GLU A 17 9.672 8.969 7.711 1.00 0.00 O ATOM 0 H GLU A 17 6.593 10.402 2.935 1.00 0.00 H new ATOM 0 HA GLU A 17 9.288 10.274 3.775 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.693 9.854 4.874 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.622 8.401 5.185 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.467 10.431 5.733 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.960 11.122 6.301 1.00 0.00 H new ATOM 283 N LYS A 18 7.963 7.460 2.670 1.00 0.00 N ATOM 284 CA LYS A 18 8.286 6.146 2.141 1.00 0.00 C ATOM 285 C LYS A 18 8.899 6.299 0.747 1.00 0.00 C ATOM 286 O LYS A 18 9.534 7.310 0.451 1.00 0.00 O ATOM 287 CB LYS A 18 7.056 5.237 2.174 1.00 0.00 C ATOM 288 CG LYS A 18 6.396 5.259 3.556 1.00 0.00 C ATOM 289 CD LYS A 18 6.646 3.948 4.303 1.00 0.00 C ATOM 290 CE LYS A 18 5.376 3.095 4.354 1.00 0.00 C ATOM 291 NZ LYS A 18 5.431 2.152 5.494 1.00 0.00 N ATOM 0 H LYS A 18 6.966 7.675 2.699 1.00 0.00 H new ATOM 0 HA LYS A 18 9.032 5.657 2.767 1.00 0.00 H new ATOM 0 HB2 LYS A 18 6.339 5.561 1.419 1.00 0.00 H new ATOM 0 HB3 LYS A 18 7.346 4.217 1.921 1.00 0.00 H new ATOM 0 HG2 LYS A 18 6.788 6.094 4.137 1.00 0.00 H new ATOM 0 HG3 LYS A 18 5.324 5.422 3.448 1.00 0.00 H new ATOM 0 HD2 LYS A 18 7.443 3.391 3.810 1.00 0.00 H new ATOM 0 HD3 LYS A 18 6.986 4.162 5.316 1.00 0.00 H new ATOM 0 HE2 LYS A 18 4.502 3.739 4.449 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.265 2.542 3.422 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 4.562 1.581 5.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 6.254 1.526 5.387 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 5.515 2.686 6.382 1.00 0.00 H new ATOM 301 N GLU A 19 8.686 5.281 -0.074 1.00 0.00 N ATOM 302 CA GLU A 19 9.209 5.290 -1.429 1.00 0.00 C ATOM 303 C GLU A 19 10.738 5.271 -1.408 1.00 0.00 C ATOM 304 O GLU A 19 11.355 4.251 -1.714 1.00 0.00 O ATOM 305 CB GLU A 19 8.686 6.497 -2.211 1.00 0.00 C ATOM 306 CG GLU A 19 7.210 6.319 -2.571 1.00 0.00 C ATOM 307 CD GLU A 19 6.885 6.999 -3.903 1.00 0.00 C ATOM 308 OE1 GLU A 19 7.272 8.179 -4.047 1.00 0.00 O ATOM 309 OE2 GLU A 19 6.258 6.323 -4.746 1.00 0.00 O ATOM 0 H GLU A 19 8.158 4.444 0.174 1.00 0.00 H new ATOM 0 HA GLU A 19 8.861 4.391 -1.938 1.00 0.00 H new ATOM 0 HB2 GLU A 19 8.813 7.402 -1.617 1.00 0.00 H new ATOM 0 HB3 GLU A 19 9.273 6.628 -3.120 1.00 0.00 H new ATOM 0 HG2 GLU A 19 6.973 5.257 -2.633 1.00 0.00 H new ATOM 0 HG3 GLU A 19 6.586 6.739 -1.782 1.00 0.00 H new ATOM 314 N LYS A 20 11.308 6.411 -1.044 1.00 0.00 N ATOM 315 CA LYS A 20 12.753 6.538 -0.978 1.00 0.00 C ATOM 316 C LYS A 20 13.348 5.257 -0.391 1.00 0.00 C ATOM 317 O LYS A 20 14.076 4.537 -1.073 1.00 0.00 O ATOM 318 CB LYS A 20 13.146 7.804 -0.213 1.00 0.00 C ATOM 319 CG LYS A 20 13.552 8.922 -1.176 1.00 0.00 C ATOM 320 CD LYS A 20 12.548 9.049 -2.324 1.00 0.00 C ATOM 321 CE LYS A 20 12.064 10.492 -2.471 1.00 0.00 C ATOM 322 NZ LYS A 20 13.109 11.327 -3.104 1.00 0.00 N ATOM 0 H LYS A 20 10.794 7.255 -0.792 1.00 0.00 H new ATOM 0 HA LYS A 20 13.170 6.655 -1.978 1.00 0.00 H new ATOM 0 HB2 LYS A 20 12.310 8.135 0.403 1.00 0.00 H new ATOM 0 HB3 LYS A 20 13.972 7.583 0.463 1.00 0.00 H new ATOM 0 HG2 LYS A 20 13.614 9.867 -0.636 1.00 0.00 H new ATOM 0 HG3 LYS A 20 14.545 8.718 -1.577 1.00 0.00 H new ATOM 0 HD2 LYS A 20 13.011 8.720 -3.255 1.00 0.00 H new ATOM 0 HD3 LYS A 20 11.697 8.393 -2.142 1.00 0.00 H new ATOM 0 HE2 LYS A 20 11.156 10.518 -3.073 1.00 0.00 H new ATOM 0 HE3 LYS A 20 11.809 10.898 -1.492 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 12.764 12.304 -3.196 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 13.966 11.317 -2.515 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 13.332 10.948 -4.046 1.00 0.00 H new ATOM 332 N GLN A 21 13.015 5.010 0.868 1.00 0.00 N ATOM 333 CA GLN A 21 13.507 3.827 1.554 1.00 0.00 C ATOM 334 C GLN A 21 13.139 2.567 0.769 1.00 0.00 C ATOM 335 O GLN A 21 13.988 1.707 0.534 1.00 0.00 O ATOM 336 CB GLN A 21 12.967 3.759 2.984 1.00 0.00 C ATOM 337 CG GLN A 21 14.042 4.166 3.995 1.00 0.00 C ATOM 338 CD GLN A 21 15.253 3.236 3.912 1.00 0.00 C ATOM 339 OE1 GLN A 21 15.284 2.161 4.488 1.00 0.00 O ATOM 340 NE2 GLN A 21 16.247 3.707 3.164 1.00 0.00 N ATOM 0 H GLN A 21 12.411 5.609 1.431 1.00 0.00 H new ATOM 0 HA GLN A 21 14.594 3.890 1.613 1.00 0.00 H new ATOM 0 HB2 GLN A 21 12.103 4.416 3.082 1.00 0.00 H new ATOM 0 HB3 GLN A 21 12.624 2.747 3.200 1.00 0.00 H new ATOM 0 HG2 GLN A 21 14.354 5.193 3.806 1.00 0.00 H new ATOM 0 HG3 GLN A 21 13.627 4.140 5.003 1.00 0.00 H new ATOM 0 HE21 GLN A 21 16.157 4.615 2.709 1.00 0.00 H new ATOM 0 HE22 GLN A 21 17.100 3.160 3.046 1.00 0.00 H new ATOM 347 N GLN A 22 11.873 2.495 0.385 1.00 0.00 N ATOM 348 CA GLN A 22 11.382 1.354 -0.369 1.00 0.00 C ATOM 349 C GLN A 22 12.308 1.061 -1.551 1.00 0.00 C ATOM 350 O GLN A 22 13.295 1.765 -1.761 1.00 0.00 O ATOM 351 CB GLN A 22 9.946 1.585 -0.841 1.00 0.00 C ATOM 352 CG GLN A 22 8.977 1.610 0.342 1.00 0.00 C ATOM 353 CD GLN A 22 9.190 0.398 1.251 1.00 0.00 C ATOM 354 OE1 GLN A 22 8.824 -0.721 0.932 1.00 0.00 O ATOM 355 NE2 GLN A 22 9.800 0.682 2.398 1.00 0.00 N ATOM 0 H GLN A 22 11.172 3.209 0.582 1.00 0.00 H new ATOM 0 HA GLN A 22 11.377 0.484 0.288 1.00 0.00 H new ATOM 0 HB2 GLN A 22 9.886 2.528 -1.385 1.00 0.00 H new ATOM 0 HB3 GLN A 22 9.657 0.797 -1.536 1.00 0.00 H new ATOM 0 HG2 GLN A 22 9.119 2.527 0.914 1.00 0.00 H new ATOM 0 HG3 GLN A 22 7.950 1.618 -0.024 1.00 0.00 H new ATOM 0 HE21 GLN A 22 10.080 1.641 2.603 1.00 0.00 H new ATOM 0 HE22 GLN A 22 9.988 -0.059 3.073 1.00 0.00 H new ATOM 362 N ALA A 23 11.957 0.020 -2.292 1.00 0.00 N ATOM 363 CA ALA A 23 12.745 -0.375 -3.448 1.00 0.00 C ATOM 364 C ALA A 23 13.942 -1.207 -2.983 1.00 0.00 C ATOM 365 O ALA A 23 14.153 -2.320 -3.464 1.00 0.00 O ATOM 366 CB ALA A 23 13.168 0.872 -4.227 1.00 0.00 C ATOM 0 H ALA A 23 11.138 -0.562 -2.115 1.00 0.00 H new ATOM 0 HA ALA A 23 12.155 -0.996 -4.122 1.00 0.00 H new ATOM 0 HB1 ALA A 23 13.759 0.576 -5.094 1.00 0.00 H new ATOM 0 HB2 ALA A 23 12.281 1.412 -4.559 1.00 0.00 H new ATOM 0 HB3 ALA A 23 13.766 1.518 -3.584 1.00 0.00 H new ATOM 372 N GLU A 24 14.695 -0.636 -2.055 1.00 0.00 N ATOM 373 CA GLU A 24 15.865 -1.311 -1.520 1.00 0.00 C ATOM 374 C GLU A 24 15.490 -2.118 -0.276 1.00 0.00 C ATOM 375 O GLU A 24 16.278 -2.934 0.200 1.00 0.00 O ATOM 376 CB GLU A 24 16.981 -0.311 -1.211 1.00 0.00 C ATOM 377 CG GLU A 24 17.753 0.059 -2.478 1.00 0.00 C ATOM 378 CD GLU A 24 18.281 -1.191 -3.184 1.00 0.00 C ATOM 379 OE1 GLU A 24 19.015 -1.079 -4.176 1.00 0.00 O ATOM 0 H GLU A 24 14.518 0.287 -1.660 1.00 0.00 H new ATOM 0 HA GLU A 24 16.240 -2.001 -2.276 1.00 0.00 H new ATOM 0 HB2 GLU A 24 16.555 0.588 -0.765 1.00 0.00 H new ATOM 0 HB3 GLU A 24 17.664 -0.738 -0.477 1.00 0.00 H new ATOM 0 HG2 GLU A 24 17.104 0.616 -3.154 1.00 0.00 H new ATOM 0 HG3 GLU A 24 18.585 0.715 -2.222 1.00 0.00 H new ATOM 386 N ASN A 25 14.288 -1.860 0.218 1.00 0.00 N ATOM 387 CA ASN A 25 13.799 -2.552 1.398 1.00 0.00 C ATOM 388 C ASN A 25 12.663 -3.495 0.997 1.00 0.00 C ATOM 389 O ASN A 25 11.954 -4.020 1.856 1.00 0.00 O ATOM 390 CB ASN A 25 13.251 -1.563 2.429 1.00 0.00 C ATOM 391 CG ASN A 25 14.132 -0.316 2.514 1.00 0.00 C ATOM 392 OD1 ASN A 25 13.666 0.792 2.727 1.00 0.00 O ATOM 393 ND2 ASN A 25 15.429 -0.555 2.336 1.00 0.00 N ATOM 0 H ASN A 25 13.638 -1.181 -0.178 1.00 0.00 H new ATOM 0 HA ASN A 25 14.632 -3.104 1.835 1.00 0.00 H new ATOM 0 HB2 ASN A 25 12.234 -1.277 2.159 1.00 0.00 H new ATOM 0 HB3 ASN A 25 13.198 -2.043 3.406 1.00 0.00 H new ATOM 0 HD21 ASN A 25 16.099 0.213 2.374 1.00 0.00 H new ATOM 0 HD22 ASN A 25 15.753 -1.506 2.162 1.00 0.00 H new ATOM 399 N ASN A 26 12.525 -3.683 -0.307 1.00 0.00 N ATOM 400 CA ASN A 26 11.487 -4.554 -0.831 1.00 0.00 C ATOM 401 C ASN A 26 12.112 -5.884 -1.259 1.00 0.00 C ATOM 402 O ASN A 26 11.602 -6.950 -0.920 1.00 0.00 O ATOM 403 CB ASN A 26 10.814 -3.932 -2.057 1.00 0.00 C ATOM 404 CG ASN A 26 9.504 -3.243 -1.672 1.00 0.00 C ATOM 405 OD1 ASN A 26 8.536 -3.234 -2.414 1.00 0.00 O ATOM 406 ND2 ASN A 26 9.527 -2.667 -0.473 1.00 0.00 N ATOM 0 H ASN A 26 13.115 -3.247 -1.016 1.00 0.00 H new ATOM 0 HA ASN A 26 10.744 -4.703 -0.048 1.00 0.00 H new ATOM 0 HB2 ASN A 26 11.487 -3.210 -2.519 1.00 0.00 H new ATOM 0 HB3 ASN A 26 10.618 -4.705 -2.800 1.00 0.00 H new ATOM 0 HD21 ASN A 26 8.701 -2.181 -0.125 1.00 0.00 H new ATOM 0 HD22 ASN A 26 10.371 -2.712 0.098 1.00 0.00 H new