USER MOD reduce.3.24.130724 H: found=0, std=0, add=120, 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 142 GLN : amide:sc= 0 X(o=0,f=-0.16) USER MOD ----------------------------------------------------------------- ATOM 148 N VAL A 129 8.137 0.573 0.264 1.00 0.28 N ATOM 149 CA VAL A 129 7.023 1.493 0.081 1.00 0.35 C ATOM 150 C VAL A 129 6.010 0.962 -0.936 1.00 0.36 C ATOM 151 O VAL A 129 4.816 1.003 -0.692 1.00 0.40 O ATOM 152 CB VAL A 129 7.516 2.893 -0.345 1.00 0.39 C ATOM 153 CG1 VAL A 129 8.429 2.792 -1.547 1.00 0.35 C ATOM 154 CG2 VAL A 129 6.344 3.816 -0.638 1.00 0.47 C ATOM 0 HA VAL A 129 6.523 1.578 1.046 1.00 0.35 H new ATOM 0 HB VAL A 129 8.082 3.319 0.483 1.00 0.39 H new ATOM 0 HG11 VAL A 129 8.766 3.788 -1.832 1.00 0.35 H new ATOM 0 HG12 VAL A 129 9.292 2.174 -1.298 1.00 0.35 H new ATOM 0 HG13 VAL A 129 7.888 2.340 -2.378 1.00 0.35 H new ATOM 0 HG21 VAL A 129 6.718 4.796 -0.936 1.00 0.47 H new ATOM 0 HG22 VAL A 129 5.743 3.396 -1.445 1.00 0.47 H new ATOM 0 HG23 VAL A 129 5.729 3.919 0.256 1.00 0.47 H new ATOM 164 N ARG A 130 6.497 0.444 -2.063 1.00 0.34 N ATOM 165 CA ARG A 130 5.636 -0.114 -3.109 1.00 0.37 C ATOM 166 C ARG A 130 4.780 -1.268 -2.586 1.00 0.34 C ATOM 167 O ARG A 130 3.676 -1.505 -3.079 1.00 0.36 O ATOM 168 CB ARG A 130 6.505 -0.604 -4.265 1.00 0.39 C ATOM 169 CG ARG A 130 7.299 0.497 -4.943 1.00 0.45 C ATOM 170 CD ARG A 130 6.408 1.375 -5.803 1.00 0.57 C ATOM 171 NE ARG A 130 7.159 2.402 -6.519 1.00 1.41 N ATOM 172 CZ ARG A 130 6.629 3.549 -6.941 1.00 2.02 C ATOM 173 NH1 ARG A 130 5.377 3.861 -6.626 1.00 1.78 N ATOM 174 NH2 ARG A 130 7.358 4.400 -7.646 1.00 3.02 N ATOM 0 H ARG A 130 7.493 0.399 -2.277 1.00 0.34 H new ATOM 0 HA ARG A 130 4.961 0.672 -3.447 1.00 0.37 H new ATOM 0 HB2 ARG A 130 7.196 -1.361 -3.893 1.00 0.39 H new ATOM 0 HB3 ARG A 130 5.869 -1.089 -5.005 1.00 0.39 H new ATOM 0 HG2 ARG A 130 7.794 1.108 -4.188 1.00 0.45 H new ATOM 0 HG3 ARG A 130 8.082 0.056 -5.560 1.00 0.45 H new ATOM 0 HD2 ARG A 130 5.874 0.753 -6.521 1.00 0.57 H new ATOM 0 HD3 ARG A 130 5.656 1.851 -5.174 1.00 0.57 H new ATOM 0 HE ARG A 130 8.147 2.231 -6.707 1.00 1.41 H new ATOM 0 HH11 ARG A 130 4.819 3.222 -6.060 1.00 1.78 H new ATOM 0 HH12 ARG A 130 4.973 4.740 -6.950 1.00 1.78 H new ATOM 0 HH21 ARG A 130 8.329 4.178 -7.868 1.00 3.02 H new ATOM 0 HH22 ARG A 130 6.949 5.277 -7.968 1.00 3.02 H new ATOM 188 N GLU A 131 5.289 -1.975 -1.586 1.00 0.30 N ATOM 189 CA GLU A 131 4.554 -3.079 -0.978 1.00 0.29 C ATOM 190 C GLU A 131 3.507 -2.511 -0.036 1.00 0.28 C ATOM 191 O GLU A 131 2.352 -2.933 -0.033 1.00 0.27 O ATOM 192 CB GLU A 131 5.509 -4.000 -0.215 1.00 0.35 C ATOM 193 CG GLU A 131 4.830 -5.200 0.428 1.00 0.35 C ATOM 194 CD GLU A 131 4.263 -6.177 -0.584 1.00 1.06 C ATOM 195 OE1 GLU A 131 5.043 -6.738 -1.381 1.00 1.09 O ATOM 196 OE2 GLU A 131 3.036 -6.402 -0.580 1.00 1.96 O ATOM 0 H GLU A 131 6.208 -1.805 -1.178 1.00 0.30 H new ATOM 0 HA GLU A 131 4.068 -3.666 -1.757 1.00 0.29 H new ATOM 0 HB2 GLU A 131 6.279 -4.355 -0.900 1.00 0.35 H new ATOM 0 HB3 GLU A 131 6.013 -3.422 0.560 1.00 0.35 H new ATOM 0 HG2 GLU A 131 5.548 -5.719 1.062 1.00 0.35 H new ATOM 0 HG3 GLU A 131 4.026 -4.851 1.076 1.00 0.35 H new ATOM 203 N LEU A 132 3.937 -1.532 0.748 1.00 0.30 N ATOM 204 CA LEU A 132 3.046 -0.770 1.613 1.00 0.30 C ATOM 205 C LEU A 132 1.934 -0.149 0.780 1.00 0.27 C ATOM 206 O LEU A 132 0.770 -0.205 1.156 1.00 0.26 O ATOM 207 CB LEU A 132 3.865 0.300 2.361 1.00 0.33 C ATOM 208 CG LEU A 132 3.105 1.269 3.284 1.00 0.33 C ATOM 209 CD1 LEU A 132 2.535 2.441 2.496 1.00 0.29 C ATOM 210 CD2 LEU A 132 2.003 0.548 4.047 1.00 0.36 C ATOM 0 H LEU A 132 4.914 -1.243 0.803 1.00 0.30 H new ATOM 0 HA LEU A 132 2.581 -1.423 2.352 1.00 0.30 H new ATOM 0 HB2 LEU A 132 4.618 -0.212 2.960 1.00 0.33 H new ATOM 0 HB3 LEU A 132 4.398 0.893 1.618 1.00 0.33 H new ATOM 0 HG LEU A 132 3.817 1.662 4.009 1.00 0.33 H new ATOM 0 HD11 LEU A 132 2.003 3.110 3.173 1.00 0.29 H new ATOM 0 HD12 LEU A 132 3.347 2.984 2.013 1.00 0.29 H new ATOM 0 HD13 LEU A 132 1.846 2.069 1.738 1.00 0.29 H new ATOM 0 HD21 LEU A 132 1.483 1.257 4.691 1.00 0.36 H new ATOM 0 HD22 LEU A 132 1.296 0.113 3.341 1.00 0.36 H new ATOM 0 HD23 LEU A 132 2.440 -0.243 4.656 1.00 0.36 H new ATOM 222 N GLU A 133 2.308 0.411 -0.364 1.00 0.27 N ATOM 223 CA GLU A 133 1.362 1.007 -1.299 1.00 0.27 C ATOM 224 C GLU A 133 0.255 0.032 -1.667 1.00 0.22 C ATOM 225 O GLU A 133 -0.895 0.421 -1.852 1.00 0.24 O ATOM 226 CB GLU A 133 2.098 1.482 -2.552 1.00 0.32 C ATOM 227 CG GLU A 133 2.924 2.731 -2.320 1.00 0.39 C ATOM 228 CD GLU A 133 3.436 3.335 -3.607 1.00 0.87 C ATOM 229 OE1 GLU A 133 4.486 2.889 -4.108 1.00 1.53 O ATOM 230 OE2 GLU A 133 2.778 4.255 -4.136 1.00 1.00 O ATOM 0 H GLU A 133 3.279 0.465 -0.670 1.00 0.27 H new ATOM 0 HA GLU A 133 0.896 1.864 -0.812 1.00 0.27 H new ATOM 0 HB2 GLU A 133 2.750 0.684 -2.908 1.00 0.32 H new ATOM 0 HB3 GLU A 133 1.371 1.676 -3.341 1.00 0.32 H new ATOM 0 HG2 GLU A 133 2.320 3.469 -1.791 1.00 0.39 H new ATOM 0 HG3 GLU A 133 3.769 2.489 -1.675 1.00 0.39 H new ATOM 237 N ALA A 134 0.606 -1.236 -1.744 1.00 0.22 N ATOM 238 CA ALA A 134 -0.364 -2.281 -2.022 1.00 0.21 C ATOM 239 C ALA A 134 -1.219 -2.554 -0.790 1.00 0.18 C ATOM 240 O ALA A 134 -2.433 -2.736 -0.893 1.00 0.21 O ATOM 241 CB ALA A 134 0.346 -3.546 -2.471 1.00 0.24 C ATOM 0 H ALA A 134 1.561 -1.571 -1.617 1.00 0.22 H new ATOM 0 HA ALA A 134 -1.020 -1.947 -2.826 1.00 0.21 H new ATOM 0 HB1 ALA A 134 -0.390 -4.323 -2.677 1.00 0.24 H new ATOM 0 HB2 ALA A 134 0.919 -3.340 -3.375 1.00 0.24 H new ATOM 0 HB3 ALA A 134 1.020 -3.884 -1.684 1.00 0.24 H new ATOM 247 N GLU A 135 -0.571 -2.551 0.376 1.00 0.17 N ATOM 248 CA GLU A 135 -1.238 -2.796 1.653 1.00 0.19 C ATOM 249 C GLU A 135 -2.332 -1.768 1.918 1.00 0.18 C ATOM 250 O GLU A 135 -3.405 -2.096 2.421 1.00 0.20 O ATOM 251 CB GLU A 135 -0.229 -2.743 2.798 1.00 0.25 C ATOM 252 CG GLU A 135 0.904 -3.743 2.659 1.00 0.34 C ATOM 253 CD GLU A 135 1.763 -3.829 3.901 1.00 1.27 C ATOM 254 OE1 GLU A 135 1.523 -4.733 4.734 1.00 1.45 O ATOM 255 OE2 GLU A 135 2.681 -2.998 4.061 1.00 2.19 O ATOM 0 H GLU A 135 0.431 -2.379 0.460 1.00 0.17 H new ATOM 0 HA GLU A 135 -1.689 -3.787 1.597 1.00 0.19 H new ATOM 0 HB2 GLU A 135 0.190 -1.738 2.855 1.00 0.25 H new ATOM 0 HB3 GLU A 135 -0.750 -2.925 3.738 1.00 0.25 H new ATOM 0 HG2 GLU A 135 0.490 -4.727 2.440 1.00 0.34 H new ATOM 0 HG3 GLU A 135 1.527 -3.464 1.810 1.00 0.34 H new ATOM 262 N VAL A 136 -2.047 -0.521 1.594 1.00 0.18 N ATOM 263 CA VAL A 136 -2.995 0.557 1.812 1.00 0.20 C ATOM 264 C VAL A 136 -4.040 0.595 0.699 1.00 0.14 C ATOM 265 O VAL A 136 -5.230 0.732 0.965 1.00 0.13 O ATOM 266 CB VAL A 136 -2.280 1.931 1.954 1.00 0.27 C ATOM 267 CG1 VAL A 136 -1.049 2.005 1.066 1.00 0.28 C ATOM 268 CG2 VAL A 136 -3.223 3.079 1.630 1.00 0.31 C ATOM 0 H VAL A 136 -1.163 -0.228 1.177 1.00 0.18 H new ATOM 0 HA VAL A 136 -3.507 0.359 2.754 1.00 0.20 H new ATOM 0 HB VAL A 136 -1.965 2.024 2.993 1.00 0.27 H new ATOM 0 HG11 VAL A 136 -0.571 2.977 1.187 1.00 0.28 H new ATOM 0 HG12 VAL A 136 -0.349 1.219 1.348 1.00 0.28 H new ATOM 0 HG13 VAL A 136 -1.343 1.873 0.025 1.00 0.28 H new ATOM 0 HG21 VAL A 136 -2.694 4.026 1.738 1.00 0.31 H new ATOM 0 HG22 VAL A 136 -3.580 2.978 0.605 1.00 0.31 H new ATOM 0 HG23 VAL A 136 -4.071 3.057 2.314 1.00 0.31 H new ATOM 278 N ALA A 137 -3.602 0.437 -0.542 1.00 0.14 N ATOM 279 CA ALA A 137 -4.511 0.489 -1.684 1.00 0.16 C ATOM 280 C ALA A 137 -5.556 -0.630 -1.652 1.00 0.16 C ATOM 281 O ALA A 137 -6.658 -0.469 -2.173 1.00 0.21 O ATOM 282 CB ALA A 137 -3.737 0.453 -2.983 1.00 0.23 C ATOM 0 H ALA A 137 -2.625 0.272 -0.786 1.00 0.14 H new ATOM 0 HA ALA A 137 -5.051 1.433 -1.617 1.00 0.16 H new ATOM 0 HB1 ALA A 137 -4.432 0.493 -3.822 1.00 0.23 H new ATOM 0 HB2 ALA A 137 -3.063 1.309 -3.029 1.00 0.23 H new ATOM 0 HB3 ALA A 137 -3.157 -0.468 -3.036 1.00 0.23 H new ATOM 288 N GLU A 138 -5.229 -1.747 -1.008 1.00 0.14 N ATOM 289 CA GLU A 138 -6.165 -2.869 -0.917 1.00 0.20 C ATOM 290 C GLU A 138 -7.162 -2.576 0.182 1.00 0.19 C ATOM 291 O GLU A 138 -8.276 -3.096 0.213 1.00 0.26 O ATOM 292 CB GLU A 138 -5.436 -4.182 -0.610 1.00 0.26 C ATOM 293 CG GLU A 138 -4.824 -4.233 0.783 1.00 0.28 C ATOM 294 CD GLU A 138 -4.259 -5.594 1.124 1.00 0.37 C ATOM 295 OE1 GLU A 138 -4.994 -6.420 1.707 1.00 0.48 O ATOM 296 OE2 GLU A 138 -3.083 -5.849 0.813 1.00 0.64 O ATOM 0 H GLU A 138 -4.333 -1.901 -0.545 1.00 0.14 H new ATOM 0 HA GLU A 138 -6.670 -2.984 -1.876 1.00 0.20 H new ATOM 0 HB2 GLU A 138 -6.136 -5.010 -0.720 1.00 0.26 H new ATOM 0 HB3 GLU A 138 -4.648 -4.331 -1.349 1.00 0.26 H new ATOM 0 HG2 GLU A 138 -4.032 -3.487 0.855 1.00 0.28 H new ATOM 0 HG3 GLU A 138 -5.582 -3.965 1.518 1.00 0.28 H new ATOM 303 N LEU A 139 -6.737 -1.708 1.069 1.00 0.15 N ATOM 304 CA LEU A 139 -7.523 -1.320 2.207 1.00 0.18 C ATOM 305 C LEU A 139 -8.587 -0.318 1.772 1.00 0.16 C ATOM 306 O LEU A 139 -9.686 -0.282 2.323 1.00 0.20 O ATOM 307 CB LEU A 139 -6.586 -0.721 3.255 1.00 0.21 C ATOM 308 CG LEU A 139 -6.934 -1.011 4.714 1.00 0.30 C ATOM 309 CD1 LEU A 139 -8.354 -0.573 5.042 1.00 0.33 C ATOM 310 CD2 LEU A 139 -6.745 -2.494 5.005 1.00 0.34 C ATOM 0 H LEU A 139 -5.827 -1.249 1.017 1.00 0.15 H new ATOM 0 HA LEU A 139 -8.034 -2.180 2.640 1.00 0.18 H new ATOM 0 HB2 LEU A 139 -5.578 -1.089 3.063 1.00 0.21 H new ATOM 0 HB3 LEU A 139 -6.563 0.360 3.116 1.00 0.21 H new ATOM 0 HG LEU A 139 -6.260 -0.436 5.350 1.00 0.30 H new ATOM 0 HD11 LEU A 139 -8.570 -0.793 6.087 1.00 0.33 H new ATOM 0 HD12 LEU A 139 -8.453 0.499 4.869 1.00 0.33 H new ATOM 0 HD13 LEU A 139 -9.057 -1.110 4.405 1.00 0.33 H new ATOM 0 HD21 LEU A 139 -6.995 -2.695 6.047 1.00 0.34 H new ATOM 0 HD22 LEU A 139 -7.398 -3.078 4.356 1.00 0.34 H new ATOM 0 HD23 LEU A 139 -5.707 -2.772 4.820 1.00 0.34 H new ATOM 322 N ARG A 140 -8.265 0.475 0.751 1.00 0.13 N ATOM 323 CA ARG A 140 -9.216 1.440 0.209 1.00 0.14 C ATOM 324 C ARG A 140 -10.401 0.697 -0.366 1.00 0.16 C ATOM 325 O ARG A 140 -11.533 1.172 -0.336 1.00 0.18 O ATOM 326 CB ARG A 140 -8.602 2.274 -0.914 1.00 0.16 C ATOM 327 CG ARG A 140 -7.126 2.545 -0.764 1.00 0.18 C ATOM 328 CD ARG A 140 -6.807 3.211 0.550 1.00 0.20 C ATOM 329 NE ARG A 140 -7.457 4.512 0.687 1.00 0.28 N ATOM 330 CZ ARG A 140 -7.240 5.353 1.694 1.00 0.33 C ATOM 331 NH1 ARG A 140 -6.415 5.019 2.682 1.00 0.33 N ATOM 332 NH2 ARG A 140 -7.861 6.523 1.718 1.00 0.43 N ATOM 0 H ARG A 140 -7.357 0.468 0.286 1.00 0.13 H new ATOM 0 HA ARG A 140 -9.511 2.103 1.022 1.00 0.14 H new ATOM 0 HB2 ARG A 140 -8.769 1.762 -1.861 1.00 0.16 H new ATOM 0 HB3 ARG A 140 -9.129 3.227 -0.970 1.00 0.16 H new ATOM 0 HG2 ARG A 140 -6.575 1.607 -0.839 1.00 0.18 H new ATOM 0 HG3 ARG A 140 -6.788 3.179 -1.584 1.00 0.18 H new ATOM 0 HD2 ARG A 140 -7.121 2.563 1.368 1.00 0.20 H new ATOM 0 HD3 ARG A 140 -5.728 3.336 0.638 1.00 0.20 H new ATOM 0 HE ARG A 140 -8.120 4.793 -0.036 1.00 0.28 H new ATOM 0 HH11 ARG A 140 -5.945 4.114 2.670 1.00 0.33 H new ATOM 0 HH12 ARG A 140 -6.252 5.668 3.452 1.00 0.33 H new ATOM 0 HH21 ARG A 140 -8.502 6.775 0.966 1.00 0.43 H new ATOM 0 HH22 ARG A 140 -7.698 7.171 2.488 1.00 0.43 H new ATOM 346 N ARG A 141 -10.105 -0.475 -0.900 1.00 0.18 N ATOM 347 CA ARG A 141 -11.119 -1.343 -1.479 1.00 0.24 C ATOM 348 C ARG A 141 -12.178 -1.676 -0.432 1.00 0.26 C ATOM 349 O ARG A 141 -13.367 -1.760 -0.728 1.00 0.32 O ATOM 350 CB ARG A 141 -10.471 -2.628 -2.006 1.00 0.30 C ATOM 351 CG ARG A 141 -9.341 -2.388 -2.994 1.00 0.35 C ATOM 352 CD ARG A 141 -9.803 -1.614 -4.218 1.00 1.03 C ATOM 353 NE ARG A 141 -8.701 -1.379 -5.151 1.00 1.09 N ATOM 354 CZ ARG A 141 -8.628 -0.334 -5.976 1.00 1.95 C ATOM 355 NH1 ARG A 141 -9.597 0.572 -6.001 1.00 2.86 N ATOM 356 NH2 ARG A 141 -7.580 -0.197 -6.777 1.00 1.95 N ATOM 0 H ARG A 141 -9.158 -0.852 -0.945 1.00 0.18 H new ATOM 0 HA ARG A 141 -11.597 -0.826 -2.311 1.00 0.24 H new ATOM 0 HB2 ARG A 141 -10.087 -3.202 -1.163 1.00 0.30 H new ATOM 0 HB3 ARG A 141 -11.236 -3.239 -2.485 1.00 0.30 H new ATOM 0 HG2 ARG A 141 -8.539 -1.839 -2.500 1.00 0.35 H new ATOM 0 HG3 ARG A 141 -8.925 -3.346 -3.307 1.00 0.35 H new ATOM 0 HD2 ARG A 141 -10.596 -2.167 -4.722 1.00 1.03 H new ATOM 0 HD3 ARG A 141 -10.228 -0.660 -3.907 1.00 1.03 H new ATOM 0 HE ARG A 141 -7.940 -2.058 -5.172 1.00 1.09 H new ATOM 0 HH11 ARG A 141 -10.405 0.472 -5.386 1.00 2.86 H new ATOM 0 HH12 ARG A 141 -9.534 1.369 -6.635 1.00 2.86 H new ATOM 0 HH21 ARG A 141 -6.832 -0.890 -6.761 1.00 1.95 H new ATOM 0 HH22 ARG A 141 -7.522 0.602 -7.409 1.00 1.95 H new ATOM 370 N GLN A 142 -11.724 -1.829 0.802 1.00 0.25 N ATOM 371 CA GLN A 142 -12.602 -2.129 1.923 1.00 0.29 C ATOM 372 C GLN A 142 -13.296 -0.858 2.408 1.00 0.26 C ATOM 373 O GLN A 142 -14.431 -0.898 2.882 1.00 0.34 O ATOM 374 CB GLN A 142 -11.783 -2.756 3.045 1.00 0.34 C ATOM 375 CG GLN A 142 -11.012 -3.981 2.588 1.00 0.39 C ATOM 376 CD GLN A 142 -9.874 -4.340 3.511 1.00 0.43 C ATOM 377 OE1 GLN A 142 -9.936 -4.116 4.720 1.00 0.47 O ATOM 378 NE2 GLN A 142 -8.817 -4.890 2.941 1.00 0.43 N ATOM 0 H GLN A 142 -10.739 -1.749 1.055 1.00 0.25 H new ATOM 0 HA GLN A 142 -13.372 -2.832 1.605 1.00 0.29 H new ATOM 0 HB2 GLN A 142 -11.085 -2.017 3.437 1.00 0.34 H new ATOM 0 HB3 GLN A 142 -12.447 -3.033 3.864 1.00 0.34 H new ATOM 0 HG2 GLN A 142 -11.695 -4.827 2.516 1.00 0.39 H new ATOM 0 HG3 GLN A 142 -10.618 -3.803 1.587 1.00 0.39 H new ATOM 0 HE21 GLN A 142 -8.809 -5.057 1.935 1.00 0.43 H new ATOM 0 HE22 GLN A 142 -8.008 -5.147 3.507 1.00 0.43 H new