USER MOD reduce.3.24.130724 H: found=0, std=0, add=78, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 82 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 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 GLN : amide:sc= -3.92! C(o=-3.9!,f=-4!) USER MOD Single : A 17 ASN : amide:sc= -9.35! C(o=-9.4!,f=-5.9!) USER MOD ----------------------------------------------------------------- ATOM 137 N GLU A 9 4.693 -0.299 0.404 1.00 0.00 N ATOM 138 CA GLU A 9 3.675 -0.516 1.419 1.00 0.00 C ATOM 139 C GLU A 9 2.299 -0.659 0.766 1.00 0.00 C ATOM 140 O GLU A 9 1.335 -1.051 1.423 1.00 0.00 O ATOM 141 CB GLU A 9 3.678 0.614 2.451 1.00 0.00 C ATOM 142 CG GLU A 9 2.415 1.467 2.332 1.00 0.00 C ATOM 143 CD GLU A 9 2.454 2.644 3.311 1.00 0.00 C ATOM 144 OE1 GLU A 9 2.446 2.367 4.529 1.00 0.00 O ATOM 145 OE2 GLU A 9 2.491 3.792 2.817 1.00 0.00 O ATOM 0 HA GLU A 9 3.905 -1.443 1.945 1.00 0.00 H new ATOM 0 HB2 GLU A 9 3.745 0.195 3.455 1.00 0.00 H new ATOM 0 HB3 GLU A 9 4.559 1.240 2.308 1.00 0.00 H new ATOM 0 HG2 GLU A 9 2.319 1.840 1.312 1.00 0.00 H new ATOM 0 HG3 GLU A 9 1.537 0.853 2.531 1.00 0.00 H new ATOM 153 N ASP A 10 2.250 -0.333 -0.517 1.00 0.00 N ATOM 154 CA ASP A 10 1.007 -0.420 -1.265 1.00 0.00 C ATOM 155 C ASP A 10 0.992 -1.720 -2.071 1.00 0.00 C ATOM 156 O ASP A 10 -0.039 -2.102 -2.621 1.00 0.00 O ATOM 157 CB ASP A 10 0.871 0.745 -2.246 1.00 0.00 C ATOM 158 CG ASP A 10 0.437 2.072 -1.619 1.00 0.00 C ATOM 159 OD1 ASP A 10 0.584 3.102 -2.310 1.00 0.00 O ATOM 160 OD2 ASP A 10 -0.035 2.024 -0.461 1.00 0.00 O ATOM 0 H ASP A 10 3.051 -0.008 -1.058 1.00 0.00 H new ATOM 0 HA ASP A 10 0.183 -0.389 -0.553 1.00 0.00 H new ATOM 0 HB2 ASP A 10 1.828 0.893 -2.746 1.00 0.00 H new ATOM 0 HB3 ASP A 10 0.149 0.470 -3.015 1.00 0.00 H new ATOM 166 N LYS A 11 2.148 -2.366 -2.115 1.00 0.00 N ATOM 167 CA LYS A 11 2.281 -3.615 -2.845 1.00 0.00 C ATOM 168 C LYS A 11 2.233 -4.784 -1.859 1.00 0.00 C ATOM 169 O LYS A 11 1.860 -5.896 -2.226 1.00 0.00 O ATOM 170 CB LYS A 11 3.540 -3.595 -3.714 1.00 0.00 C ATOM 171 CG LYS A 11 3.926 -2.164 -4.090 1.00 0.00 C ATOM 172 CD LYS A 11 3.211 -1.720 -5.369 1.00 0.00 C ATOM 173 CE LYS A 11 3.355 -0.213 -5.582 1.00 0.00 C ATOM 174 NZ LYS A 11 4.662 0.100 -6.203 1.00 0.00 N ATOM 0 H LYS A 11 3.002 -2.047 -1.656 1.00 0.00 H new ATOM 0 HA LYS A 11 1.447 -3.745 -3.535 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.363 -4.068 -3.178 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.371 -4.179 -4.619 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.671 -1.488 -3.274 1.00 0.00 H new ATOM 0 HG3 LYS A 11 5.005 -2.100 -4.231 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.625 -2.253 -6.225 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.155 -1.983 -5.310 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.547 0.149 -6.218 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.266 0.305 -4.627 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.744 1.128 -6.341 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.429 -0.228 -5.582 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.733 -0.379 -7.123 1.00 0.00 H new ATOM 188 N ILE A 12 2.615 -4.492 -0.625 1.00 0.00 N ATOM 189 CA ILE A 12 2.620 -5.504 0.417 1.00 0.00 C ATOM 190 C ILE A 12 1.288 -5.464 1.168 1.00 0.00 C ATOM 191 O ILE A 12 0.930 -6.417 1.858 1.00 0.00 O ATOM 192 CB ILE A 12 3.841 -5.337 1.323 1.00 0.00 C ATOM 193 CG1 ILE A 12 3.840 -3.963 1.996 1.00 0.00 C ATOM 194 CG2 ILE A 12 5.136 -5.597 0.551 1.00 0.00 C ATOM 195 CD1 ILE A 12 2.860 -3.927 3.169 1.00 0.00 C ATOM 0 H ILE A 12 2.924 -3.568 -0.323 1.00 0.00 H new ATOM 0 HA ILE A 12 2.711 -6.498 -0.020 1.00 0.00 H new ATOM 0 HB ILE A 12 3.784 -6.083 2.115 1.00 0.00 H new ATOM 0 HG12 ILE A 12 4.844 -3.726 2.349 1.00 0.00 H new ATOM 0 HG13 ILE A 12 3.570 -3.198 1.268 1.00 0.00 H new ATOM 0 HG21 ILE A 12 5.989 -5.472 1.218 1.00 0.00 H new ATOM 0 HG22 ILE A 12 5.128 -6.614 0.159 1.00 0.00 H new ATOM 0 HG23 ILE A 12 5.215 -4.891 -0.275 1.00 0.00 H new ATOM 0 HD11 ILE A 12 2.879 -2.939 3.629 1.00 0.00 H new ATOM 0 HD12 ILE A 12 1.853 -4.140 2.809 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.147 -4.676 3.906 1.00 0.00 H new ATOM 207 N LEU A 13 0.589 -4.349 1.009 1.00 0.00 N ATOM 208 CA LEU A 13 -0.697 -4.171 1.663 1.00 0.00 C ATOM 209 C LEU A 13 -1.808 -4.675 0.742 1.00 0.00 C ATOM 210 O LEU A 13 -2.584 -5.553 1.120 1.00 0.00 O ATOM 211 CB LEU A 13 -0.877 -2.717 2.104 1.00 0.00 C ATOM 212 CG LEU A 13 -0.054 -2.277 3.316 1.00 0.00 C ATOM 213 CD1 LEU A 13 -0.382 -0.836 3.708 1.00 0.00 C ATOM 214 CD2 LEU A 13 -0.239 -3.246 4.487 1.00 0.00 C ATOM 0 H LEU A 13 0.889 -3.560 0.437 1.00 0.00 H new ATOM 0 HA LEU A 13 -0.745 -4.766 2.575 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.625 -2.070 1.264 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.931 -2.554 2.327 1.00 0.00 H new ATOM 0 HG LEU A 13 1.000 -2.304 3.040 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.217 -0.549 4.572 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -0.157 -0.172 2.874 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.440 -0.759 3.958 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.357 -2.910 5.335 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.291 -3.276 4.772 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.085 -4.243 4.189 1.00 0.00 H new ATOM 226 N VAL A 14 -1.850 -4.101 -0.451 1.00 0.00 N ATOM 227 CA VAL A 14 -2.854 -4.481 -1.431 1.00 0.00 C ATOM 228 C VAL A 14 -3.067 -5.996 -1.375 1.00 0.00 C ATOM 229 O VAL A 14 -4.130 -6.490 -1.748 1.00 0.00 O ATOM 230 CB VAL A 14 -2.444 -3.986 -2.820 1.00 0.00 C ATOM 231 CG1 VAL A 14 -2.977 -4.916 -3.912 1.00 0.00 C ATOM 232 CG2 VAL A 14 -2.910 -2.547 -3.048 1.00 0.00 C ATOM 0 H VAL A 14 -1.205 -3.375 -0.762 1.00 0.00 H new ATOM 0 HA VAL A 14 -3.809 -4.009 -1.202 1.00 0.00 H new ATOM 0 HB VAL A 14 -1.355 -3.997 -2.873 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -2.672 -4.542 -4.889 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -2.574 -5.918 -3.765 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -4.065 -4.951 -3.861 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.606 -2.219 -4.042 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -3.996 -2.499 -2.966 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -2.461 -1.896 -2.298 1.00 0.00 H new ATOM 242 N GLN A 15 -2.039 -6.687 -0.906 1.00 0.00 N ATOM 243 CA GLN A 15 -2.102 -8.135 -0.796 1.00 0.00 C ATOM 244 C GLN A 15 -2.948 -8.541 0.411 1.00 0.00 C ATOM 245 O GLN A 15 -3.932 -9.265 0.270 1.00 0.00 O ATOM 246 CB GLN A 15 -0.697 -8.739 -0.708 1.00 0.00 C ATOM 247 CG GLN A 15 0.370 -7.688 -1.017 1.00 0.00 C ATOM 248 CD GLN A 15 1.695 -8.351 -1.406 1.00 0.00 C ATOM 249 OE1 GLN A 15 2.105 -8.352 -2.554 1.00 0.00 O ATOM 250 NE2 GLN A 15 2.338 -8.911 -0.385 1.00 0.00 N ATOM 0 H GLN A 15 -1.159 -6.273 -0.598 1.00 0.00 H new ATOM 0 HA GLN A 15 -2.577 -8.527 -1.695 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -0.534 -9.146 0.290 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.609 -9.569 -1.409 1.00 0.00 H new ATOM 0 HG2 GLN A 15 0.029 -7.045 -1.828 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.520 -7.050 -0.146 1.00 0.00 H new ATOM 0 HE21 GLN A 15 1.937 -8.874 0.552 1.00 0.00 H new ATOM 0 HE22 GLN A 15 3.232 -9.378 -0.539 1.00 0.00 H new ATOM 259 N ALA A 16 -2.535 -8.055 1.575 1.00 0.00 N ATOM 260 CA ALA A 16 -3.244 -8.358 2.806 1.00 0.00 C ATOM 261 C ALA A 16 -4.501 -7.493 2.891 1.00 0.00 C ATOM 262 O ALA A 16 -5.340 -7.693 3.769 1.00 0.00 O ATOM 263 CB ALA A 16 -2.308 -8.145 3.998 1.00 0.00 C ATOM 0 H ALA A 16 -1.719 -7.454 1.690 1.00 0.00 H new ATOM 0 HA ALA A 16 -3.560 -9.401 2.821 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -2.839 -8.372 4.923 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.444 -8.803 3.904 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -1.973 -7.108 4.017 1.00 0.00 H new ATOM 269 N ASN A 17 -4.596 -6.548 1.966 1.00 0.00 N ATOM 270 CA ASN A 17 -5.739 -5.652 1.925 1.00 0.00 C ATOM 271 C ASN A 17 -6.787 -6.213 0.961 1.00 0.00 C ATOM 272 O ASN A 17 -7.985 -6.014 1.157 1.00 0.00 O ATOM 273 CB ASN A 17 -5.333 -4.265 1.427 1.00 0.00 C ATOM 274 CG ASN A 17 -4.434 -3.559 2.445 1.00 0.00 C ATOM 275 OD1 ASN A 17 -4.695 -2.448 2.876 1.00 0.00 O ATOM 276 ND2 ASN A 17 -3.364 -4.263 2.802 1.00 0.00 N ATOM 0 H ASN A 17 -3.899 -6.384 1.239 1.00 0.00 H new ATOM 0 HA ASN A 17 -6.139 -5.569 2.935 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -4.810 -4.355 0.475 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -6.224 -3.664 1.245 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -2.702 -3.878 3.476 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.205 -5.188 2.402 1.00 0.00 H new ATOM 283 N GLU A 18 -6.298 -6.901 -0.060 1.00 0.00 N ATOM 284 CA GLU A 18 -7.176 -7.491 -1.055 1.00 0.00 C ATOM 285 C GLU A 18 -7.352 -6.538 -2.240 1.00 0.00 C ATOM 286 O GLU A 18 -7.961 -6.899 -3.245 1.00 0.00 O ATOM 287 CB GLU A 18 -8.530 -7.859 -0.442 1.00 0.00 C ATOM 288 CG GLU A 18 -9.604 -6.843 -0.834 1.00 0.00 C ATOM 289 CD GLU A 18 -10.958 -7.214 -0.226 1.00 0.00 C ATOM 290 OE1 GLU A 18 -11.777 -6.287 -0.056 1.00 0.00 O ATOM 291 OE2 GLU A 18 -11.142 -8.419 0.055 1.00 0.00 O ATOM 0 H GLU A 18 -5.304 -7.063 -0.219 1.00 0.00 H new ATOM 0 HA GLU A 18 -6.716 -8.410 -1.418 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -8.826 -8.853 -0.776 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -8.442 -7.900 0.644 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -9.310 -5.849 -0.497 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -9.689 -6.799 -1.920 1.00 0.00 H new