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=-0.00914 X(o=-0.0091,f=-0.15) USER MOD ----------------------------------------------------------------- ATOM 148 N VAL A 129 8.208 0.376 0.437 1.00 0.28 N ATOM 149 CA VAL A 129 7.061 1.262 0.313 1.00 0.35 C ATOM 150 C VAL A 129 6.024 0.731 -0.677 1.00 0.36 C ATOM 151 O VAL A 129 4.840 0.755 -0.393 1.00 0.40 O ATOM 152 CB VAL A 129 7.494 2.677 -0.111 1.00 0.39 C ATOM 153 CG1 VAL A 129 8.329 2.621 -1.376 1.00 0.35 C ATOM 154 CG2 VAL A 129 6.284 3.569 -0.308 1.00 0.47 C ATOM 0 HA VAL A 129 6.600 1.306 1.300 1.00 0.35 H new ATOM 0 HB VAL A 129 8.105 3.102 0.685 1.00 0.39 H new ATOM 0 HG11 VAL A 129 8.626 3.630 -1.661 1.00 0.35 H new ATOM 0 HG12 VAL A 129 9.219 2.017 -1.198 1.00 0.35 H new ATOM 0 HG13 VAL A 129 7.743 2.175 -2.179 1.00 0.35 H new ATOM 0 HG21 VAL A 129 6.611 4.565 -0.607 1.00 0.47 H new ATOM 0 HG22 VAL A 129 5.644 3.148 -1.084 1.00 0.47 H new ATOM 0 HG23 VAL A 129 5.725 3.636 0.626 1.00 0.47 H new ATOM 164 N ARG A 130 6.478 0.240 -1.824 1.00 0.34 N ATOM 165 CA ARG A 130 5.582 -0.258 -2.869 1.00 0.37 C ATOM 166 C ARG A 130 4.735 -1.426 -2.370 1.00 0.34 C ATOM 167 O ARG A 130 3.609 -1.627 -2.827 1.00 0.36 O ATOM 168 CB ARG A 130 6.398 -0.708 -4.076 1.00 0.39 C ATOM 169 CG ARG A 130 7.450 0.294 -4.508 1.00 0.45 C ATOM 170 CD ARG A 130 6.844 1.620 -4.926 1.00 0.57 C ATOM 171 NE ARG A 130 7.869 2.564 -5.367 1.00 1.41 N ATOM 172 CZ ARG A 130 7.697 3.880 -5.439 1.00 2.02 C ATOM 173 NH1 ARG A 130 6.559 4.431 -5.035 1.00 1.78 N ATOM 174 NH2 ARG A 130 8.678 4.648 -5.893 1.00 3.02 N ATOM 0 H ARG A 130 7.469 0.175 -2.058 1.00 0.34 H new ATOM 0 HA ARG A 130 4.913 0.555 -3.150 1.00 0.37 H new ATOM 0 HB2 ARG A 130 6.885 -1.655 -3.842 1.00 0.39 H new ATOM 0 HB3 ARG A 130 5.723 -0.895 -4.911 1.00 0.39 H new ATOM 0 HG2 ARG A 130 8.150 0.459 -3.689 1.00 0.45 H new ATOM 0 HG3 ARG A 130 8.023 -0.119 -5.338 1.00 0.45 H new ATOM 0 HD2 ARG A 130 6.129 1.456 -5.732 1.00 0.57 H new ATOM 0 HD3 ARG A 130 6.290 2.047 -4.090 1.00 0.57 H new ATOM 0 HE ARG A 130 8.777 2.188 -5.638 1.00 1.41 H new ATOM 0 HH11 ARG A 130 5.811 3.844 -4.667 1.00 1.78 H new ATOM 0 HH12 ARG A 130 6.433 5.442 -5.093 1.00 1.78 H new ATOM 0 HH21 ARG A 130 9.561 4.228 -6.185 1.00 3.02 H new ATOM 0 HH22 ARG A 130 8.550 5.658 -5.950 1.00 3.02 H new ATOM 188 N GLU A 131 5.275 -2.186 -1.428 1.00 0.30 N ATOM 189 CA GLU A 131 4.548 -3.305 -0.849 1.00 0.29 C ATOM 190 C GLU A 131 3.516 -2.765 0.122 1.00 0.28 C ATOM 191 O GLU A 131 2.361 -3.187 0.133 1.00 0.27 O ATOM 192 CB GLU A 131 5.503 -4.265 -0.136 1.00 0.35 C ATOM 193 CG GLU A 131 4.792 -5.406 0.567 1.00 0.35 C ATOM 194 CD GLU A 131 5.744 -6.455 1.095 1.00 1.06 C ATOM 195 OE1 GLU A 131 6.072 -7.396 0.344 1.00 1.09 O ATOM 196 OE2 GLU A 131 6.165 -6.347 2.263 1.00 1.96 O ATOM 0 H GLU A 131 6.212 -2.048 -1.049 1.00 0.30 H new ATOM 0 HA GLU A 131 4.051 -3.863 -1.643 1.00 0.29 H new ATOM 0 HB2 GLU A 131 6.204 -4.676 -0.863 1.00 0.35 H new ATOM 0 HB3 GLU A 131 6.090 -3.707 0.594 1.00 0.35 H new ATOM 0 HG2 GLU A 131 4.204 -5.007 1.394 1.00 0.35 H new ATOM 0 HG3 GLU A 131 4.092 -5.873 -0.126 1.00 0.35 H new ATOM 203 N LEU A 132 3.956 -1.806 0.915 1.00 0.30 N ATOM 204 CA LEU A 132 3.078 -1.061 1.801 1.00 0.30 C ATOM 205 C LEU A 132 1.976 -0.399 0.982 1.00 0.27 C ATOM 206 O LEU A 132 0.814 -0.419 1.371 1.00 0.26 O ATOM 207 CB LEU A 132 3.918 -0.032 2.582 1.00 0.33 C ATOM 208 CG LEU A 132 3.183 0.896 3.561 1.00 0.33 C ATOM 209 CD1 LEU A 132 2.571 2.076 2.826 1.00 0.29 C ATOM 210 CD2 LEU A 132 2.121 0.137 4.346 1.00 0.36 C ATOM 0 H LEU A 132 4.934 -1.520 0.964 1.00 0.30 H new ATOM 0 HA LEU A 132 2.598 -1.724 2.521 1.00 0.30 H new ATOM 0 HB2 LEU A 132 4.678 -0.576 3.143 1.00 0.33 H new ATOM 0 HB3 LEU A 132 4.442 0.592 1.858 1.00 0.33 H new ATOM 0 HG LEU A 132 3.914 1.279 4.273 1.00 0.33 H new ATOM 0 HD11 LEU A 132 2.055 2.720 3.538 1.00 0.29 H new ATOM 0 HD12 LEU A 132 3.358 2.642 2.328 1.00 0.29 H new ATOM 0 HD13 LEU A 132 1.860 1.713 2.084 1.00 0.29 H new ATOM 0 HD21 LEU A 132 1.618 0.819 5.031 1.00 0.36 H new ATOM 0 HD22 LEU A 132 1.392 -0.288 3.656 1.00 0.36 H new ATOM 0 HD23 LEU A 132 2.592 -0.665 4.914 1.00 0.36 H new ATOM 222 N GLU A 133 2.353 0.155 -0.165 1.00 0.27 N ATOM 223 CA GLU A 133 1.408 0.780 -1.080 1.00 0.27 C ATOM 224 C GLU A 133 0.310 -0.190 -1.480 1.00 0.22 C ATOM 225 O GLU A 133 -0.846 0.202 -1.629 1.00 0.24 O ATOM 226 CB GLU A 133 2.130 1.314 -2.321 1.00 0.32 C ATOM 227 CG GLU A 133 2.955 2.555 -2.043 1.00 0.39 C ATOM 228 CD GLU A 133 3.462 3.224 -3.304 1.00 0.87 C ATOM 229 OE1 GLU A 133 4.686 3.178 -3.560 1.00 1.53 O ATOM 230 OE2 GLU A 133 2.643 3.772 -4.066 1.00 1.00 O ATOM 0 H GLU A 133 3.321 0.183 -0.485 1.00 0.27 H new ATOM 0 HA GLU A 133 0.945 1.619 -0.561 1.00 0.27 H new ATOM 0 HB2 GLU A 133 2.780 0.535 -2.719 1.00 0.32 H new ATOM 0 HB3 GLU A 133 1.394 1.540 -3.093 1.00 0.32 H new ATOM 0 HG2 GLU A 133 2.352 3.266 -1.478 1.00 0.39 H new ATOM 0 HG3 GLU A 133 3.804 2.287 -1.414 1.00 0.39 H new ATOM 237 N ALA A 134 0.671 -1.450 -1.625 1.00 0.22 N ATOM 238 CA ALA A 134 -0.297 -2.490 -1.933 1.00 0.21 C ATOM 239 C ALA A 134 -1.182 -2.763 -0.719 1.00 0.18 C ATOM 240 O ALA A 134 -2.397 -2.919 -0.848 1.00 0.21 O ATOM 241 CB ALA A 134 0.412 -3.760 -2.381 1.00 0.24 C ATOM 0 H ALA A 134 1.631 -1.781 -1.534 1.00 0.22 H new ATOM 0 HA ALA A 134 -0.931 -2.148 -2.751 1.00 0.21 H new ATOM 0 HB1 ALA A 134 -0.327 -4.529 -2.608 1.00 0.24 H new ATOM 0 HB2 ALA A 134 1.004 -3.551 -3.272 1.00 0.24 H new ATOM 0 HB3 ALA A 134 1.068 -4.111 -1.584 1.00 0.24 H new ATOM 247 N GLU A 135 -0.554 -2.792 0.458 1.00 0.17 N ATOM 248 CA GLU A 135 -1.249 -3.022 1.726 1.00 0.19 C ATOM 249 C GLU A 135 -2.352 -1.989 1.953 1.00 0.18 C ATOM 250 O GLU A 135 -3.447 -2.315 2.413 1.00 0.20 O ATOM 251 CB GLU A 135 -0.260 -2.953 2.893 1.00 0.25 C ATOM 252 CG GLU A 135 0.869 -3.970 2.811 1.00 0.34 C ATOM 253 CD GLU A 135 1.779 -3.930 4.025 1.00 1.27 C ATOM 254 OE1 GLU A 135 1.353 -4.392 5.105 1.00 1.45 O ATOM 255 OE2 GLU A 135 2.927 -3.454 3.910 1.00 2.19 O ATOM 0 H GLU A 135 0.452 -2.657 0.559 1.00 0.17 H new ATOM 0 HA GLU A 135 -1.699 -4.013 1.676 1.00 0.19 H new ATOM 0 HB2 GLU A 135 0.169 -1.952 2.933 1.00 0.25 H new ATOM 0 HB3 GLU A 135 -0.804 -3.104 3.826 1.00 0.25 H new ATOM 0 HG2 GLU A 135 0.446 -4.970 2.711 1.00 0.34 H new ATOM 0 HG3 GLU A 135 1.458 -3.782 1.913 1.00 0.34 H new ATOM 262 N VAL A 136 -2.052 -0.742 1.635 1.00 0.18 N ATOM 263 CA VAL A 136 -2.994 0.348 1.844 1.00 0.20 C ATOM 264 C VAL A 136 -3.994 0.455 0.694 1.00 0.14 C ATOM 265 O VAL A 136 -5.186 0.638 0.918 1.00 0.13 O ATOM 266 CB VAL A 136 -2.263 1.701 2.063 1.00 0.27 C ATOM 267 CG1 VAL A 136 -1.014 1.797 1.205 1.00 0.28 C ATOM 268 CG2 VAL A 136 -3.184 2.871 1.768 1.00 0.31 C ATOM 0 H VAL A 136 -1.161 -0.457 1.230 1.00 0.18 H new ATOM 0 HA VAL A 136 -3.551 0.117 2.752 1.00 0.20 H new ATOM 0 HB VAL A 136 -1.967 1.744 3.111 1.00 0.27 H new ATOM 0 HG11 VAL A 136 -0.525 2.755 1.381 1.00 0.28 H new ATOM 0 HG12 VAL A 136 -0.331 0.988 1.464 1.00 0.28 H new ATOM 0 HG13 VAL A 136 -1.288 1.717 0.153 1.00 0.28 H new ATOM 0 HG21 VAL A 136 -2.647 3.806 1.929 1.00 0.31 H new ATOM 0 HG22 VAL A 136 -3.519 2.818 0.732 1.00 0.31 H new ATOM 0 HG23 VAL A 136 -4.048 2.830 2.431 1.00 0.31 H new ATOM 278 N ALA A 137 -3.515 0.315 -0.532 1.00 0.14 N ATOM 279 CA ALA A 137 -4.374 0.438 -1.707 1.00 0.16 C ATOM 280 C ALA A 137 -5.463 -0.636 -1.746 1.00 0.16 C ATOM 281 O ALA A 137 -6.531 -0.424 -2.320 1.00 0.21 O ATOM 282 CB ALA A 137 -3.549 0.392 -2.971 1.00 0.23 C ATOM 0 H ALA A 137 -2.537 0.116 -0.743 1.00 0.14 H new ATOM 0 HA ALA A 137 -4.874 1.404 -1.638 1.00 0.16 H new ATOM 0 HB1 ALA A 137 -4.204 0.485 -3.837 1.00 0.23 H new ATOM 0 HB2 ALA A 137 -2.833 1.214 -2.968 1.00 0.23 H new ATOM 0 HB3 ALA A 137 -3.013 -0.556 -3.022 1.00 0.23 H new ATOM 288 N GLU A 138 -5.212 -1.775 -1.108 1.00 0.14 N ATOM 289 CA GLU A 138 -6.193 -2.860 -1.087 1.00 0.20 C ATOM 290 C GLU A 138 -7.211 -2.569 -0.007 1.00 0.19 C ATOM 291 O GLU A 138 -8.317 -3.106 0.010 1.00 0.26 O ATOM 292 CB GLU A 138 -5.523 -4.212 -0.815 1.00 0.26 C ATOM 293 CG GLU A 138 -4.894 -4.314 0.568 1.00 0.28 C ATOM 294 CD GLU A 138 -4.369 -5.700 0.875 1.00 0.37 C ATOM 295 OE1 GLU A 138 -5.176 -6.568 1.265 1.00 0.48 O ATOM 296 OE2 GLU A 138 -3.146 -5.926 0.741 1.00 0.64 O ATOM 0 H GLU A 138 -4.348 -1.972 -0.603 1.00 0.14 H new ATOM 0 HA GLU A 138 -6.676 -2.918 -2.062 1.00 0.20 H new ATOM 0 HB2 GLU A 138 -6.263 -5.004 -0.927 1.00 0.26 H new ATOM 0 HB3 GLU A 138 -4.754 -4.385 -1.568 1.00 0.26 H new ATOM 0 HG2 GLU A 138 -4.077 -3.596 0.644 1.00 0.28 H new ATOM 0 HG3 GLU A 138 -5.633 -4.036 1.319 1.00 0.28 H new ATOM 303 N LEU A 139 -6.812 -1.684 0.879 1.00 0.15 N ATOM 304 CA LEU A 139 -7.611 -1.311 2.013 1.00 0.18 C ATOM 305 C LEU A 139 -8.624 -0.248 1.600 1.00 0.16 C ATOM 306 O LEU A 139 -9.724 -0.187 2.138 1.00 0.20 O ATOM 307 CB LEU A 139 -6.685 -0.796 3.113 1.00 0.21 C ATOM 308 CG LEU A 139 -7.093 -1.131 4.548 1.00 0.30 C ATOM 309 CD1 LEU A 139 -8.499 -0.646 4.857 1.00 0.33 C ATOM 310 CD2 LEU A 139 -6.983 -2.629 4.778 1.00 0.34 C ATOM 0 H LEU A 139 -5.915 -1.202 0.828 1.00 0.15 H new ATOM 0 HA LEU A 139 -8.164 -2.171 2.390 1.00 0.18 H new ATOM 0 HB2 LEU A 139 -5.687 -1.198 2.937 1.00 0.21 H new ATOM 0 HB3 LEU A 139 -6.613 0.288 3.021 1.00 0.21 H new ATOM 0 HG LEU A 139 -6.414 -0.612 5.224 1.00 0.30 H new ATOM 0 HD11 LEU A 139 -8.754 -0.902 5.885 1.00 0.33 H new ATOM 0 HD12 LEU A 139 -8.547 0.435 4.729 1.00 0.33 H new ATOM 0 HD13 LEU A 139 -9.206 -1.123 4.178 1.00 0.33 H new ATOM 0 HD21 LEU A 139 -7.275 -2.862 5.802 1.00 0.34 H new ATOM 0 HD22 LEU A 139 -7.641 -3.153 4.085 1.00 0.34 H new ATOM 0 HD23 LEU A 139 -5.954 -2.948 4.612 1.00 0.34 H new ATOM 322 N ARG A 140 -8.259 0.577 0.618 1.00 0.13 N ATOM 323 CA ARG A 140 -9.168 1.607 0.121 1.00 0.14 C ATOM 324 C ARG A 140 -10.393 0.934 -0.465 1.00 0.16 C ATOM 325 O ARG A 140 -11.513 1.433 -0.365 1.00 0.18 O ATOM 326 CB ARG A 140 -8.522 2.465 -0.974 1.00 0.16 C ATOM 327 CG ARG A 140 -7.022 2.645 -0.846 1.00 0.18 C ATOM 328 CD ARG A 140 -6.631 3.226 0.495 1.00 0.20 C ATOM 329 NE ARG A 140 -7.126 4.590 0.682 1.00 0.28 N ATOM 330 CZ ARG A 140 -6.826 5.359 1.730 1.00 0.33 C ATOM 331 NH1 ARG A 140 -6.034 4.899 2.694 1.00 0.33 N ATOM 332 NH2 ARG A 140 -7.319 6.587 1.816 1.00 0.43 N ATOM 0 H ARG A 140 -7.350 0.552 0.156 1.00 0.13 H new ATOM 0 HA ARG A 140 -9.427 2.256 0.958 1.00 0.14 H new ATOM 0 HB2 ARG A 140 -8.737 2.014 -1.943 1.00 0.16 H new ATOM 0 HB3 ARG A 140 -8.992 3.448 -0.969 1.00 0.16 H new ATOM 0 HG2 ARG A 140 -6.529 1.682 -0.981 1.00 0.18 H new ATOM 0 HG3 ARG A 140 -6.667 3.300 -1.642 1.00 0.18 H new ATOM 0 HD2 ARG A 140 -7.020 2.590 1.290 1.00 0.20 H new ATOM 0 HD3 ARG A 140 -5.545 3.222 0.586 1.00 0.20 H new ATOM 0 HE ARG A 140 -7.740 4.978 -0.035 1.00 0.28 H new ATOM 0 HH11 ARG A 140 -5.653 3.955 2.634 1.00 0.33 H new ATOM 0 HH12 ARG A 140 -5.807 5.490 3.493 1.00 0.33 H new ATOM 0 HH21 ARG A 140 -7.928 6.945 1.080 1.00 0.43 H new ATOM 0 HH22 ARG A 140 -7.089 7.174 2.618 1.00 0.43 H new ATOM 346 N ARG A 141 -10.145 -0.221 -1.063 1.00 0.18 N ATOM 347 CA ARG A 141 -11.190 -1.045 -1.661 1.00 0.24 C ATOM 348 C ARG A 141 -12.222 -1.443 -0.617 1.00 0.26 C ATOM 349 O ARG A 141 -13.404 -1.617 -0.913 1.00 0.32 O ATOM 350 CB ARG A 141 -10.565 -2.297 -2.276 1.00 0.30 C ATOM 351 CG ARG A 141 -9.562 -1.994 -3.370 1.00 0.35 C ATOM 352 CD ARG A 141 -10.223 -1.313 -4.556 1.00 1.03 C ATOM 353 NE ARG A 141 -9.254 -0.913 -5.572 1.00 1.09 N ATOM 354 CZ ARG A 141 -9.567 -0.195 -6.647 1.00 1.95 C ATOM 355 NH1 ARG A 141 -10.823 0.179 -6.856 1.00 2.86 N ATOM 356 NH2 ARG A 141 -8.626 0.149 -7.516 1.00 1.95 N ATOM 0 H ARG A 141 -9.209 -0.617 -1.149 1.00 0.18 H new ATOM 0 HA ARG A 141 -11.690 -0.467 -2.438 1.00 0.24 H new ATOM 0 HB2 ARG A 141 -10.073 -2.871 -1.491 1.00 0.30 H new ATOM 0 HB3 ARG A 141 -11.356 -2.927 -2.683 1.00 0.30 H new ATOM 0 HG2 ARG A 141 -8.773 -1.354 -2.975 1.00 0.35 H new ATOM 0 HG3 ARG A 141 -9.088 -2.919 -3.698 1.00 0.35 H new ATOM 0 HD2 ARG A 141 -10.954 -1.989 -5.000 1.00 1.03 H new ATOM 0 HD3 ARG A 141 -10.769 -0.435 -4.211 1.00 1.03 H new ATOM 0 HE ARG A 141 -8.283 -1.200 -5.451 1.00 1.09 H new ATOM 0 HH11 ARG A 141 -11.551 -0.084 -6.192 1.00 2.86 H new ATOM 0 HH12 ARG A 141 -11.061 0.730 -7.681 1.00 2.86 H new ATOM 0 HH21 ARG A 141 -7.659 -0.137 -7.361 1.00 1.95 H new ATOM 0 HH22 ARG A 141 -8.869 0.700 -8.340 1.00 1.95 H new ATOM 370 N GLN A 142 -11.757 -1.581 0.609 1.00 0.25 N ATOM 371 CA GLN A 142 -12.612 -1.938 1.723 1.00 0.29 C ATOM 372 C GLN A 142 -13.256 -0.688 2.316 1.00 0.26 C ATOM 373 O GLN A 142 -14.378 -0.735 2.812 1.00 0.34 O ATOM 374 CB GLN A 142 -11.787 -2.676 2.772 1.00 0.34 C ATOM 375 CG GLN A 142 -11.084 -3.895 2.202 1.00 0.39 C ATOM 376 CD GLN A 142 -9.979 -4.420 3.091 1.00 0.43 C ATOM 377 OE1 GLN A 142 -10.046 -4.327 4.317 1.00 0.47 O ATOM 378 NE2 GLN A 142 -8.943 -4.954 2.470 1.00 0.43 N ATOM 0 H GLN A 142 -10.777 -1.449 0.860 1.00 0.25 H new ATOM 0 HA GLN A 142 -13.411 -2.593 1.376 1.00 0.29 H new ATOM 0 HB2 GLN A 142 -11.046 -1.996 3.192 1.00 0.34 H new ATOM 0 HB3 GLN A 142 -12.437 -2.984 3.591 1.00 0.34 H new ATOM 0 HG2 GLN A 142 -11.817 -4.686 2.040 1.00 0.39 H new ATOM 0 HG3 GLN A 142 -10.667 -3.642 1.227 1.00 0.39 H new ATOM 0 HE21 GLN A 142 -8.932 -5.010 1.452 1.00 0.43 H new ATOM 0 HE22 GLN A 142 -8.154 -5.311 3.009 1.00 0.43 H new