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= -0.636 X(o=-0.64,f=-0.97) USER MOD ----------------------------------------------------------------- ATOM 148 N VAL A 129 8.136 0.592 0.245 1.00 0.28 N ATOM 149 CA VAL A 129 6.995 1.471 0.015 1.00 0.35 C ATOM 150 C VAL A 129 5.960 0.841 -0.921 1.00 0.36 C ATOM 151 O VAL A 129 4.794 0.780 -0.582 1.00 0.40 O ATOM 152 CB VAL A 129 7.436 2.851 -0.535 1.00 0.39 C ATOM 153 CG1 VAL A 129 8.244 2.701 -1.812 1.00 0.35 C ATOM 154 CG2 VAL A 129 6.231 3.749 -0.773 1.00 0.47 C ATOM 0 HA VAL A 129 6.525 1.620 0.987 1.00 0.35 H new ATOM 0 HB VAL A 129 8.073 3.318 0.216 1.00 0.39 H new ATOM 0 HG11 VAL A 129 8.539 3.686 -2.174 1.00 0.35 H new ATOM 0 HG12 VAL A 129 9.135 2.106 -1.611 1.00 0.35 H new ATOM 0 HG13 VAL A 129 7.639 2.203 -2.569 1.00 0.35 H new ATOM 0 HG21 VAL A 129 6.565 4.712 -1.159 1.00 0.47 H new ATOM 0 HG22 VAL A 129 5.565 3.280 -1.497 1.00 0.47 H new ATOM 0 HG23 VAL A 129 5.698 3.900 0.166 1.00 0.47 H new ATOM 164 N ARG A 130 6.400 0.343 -2.074 1.00 0.34 N ATOM 165 CA ARG A 130 5.498 -0.229 -3.072 1.00 0.37 C ATOM 166 C ARG A 130 4.746 -1.442 -2.528 1.00 0.34 C ATOM 167 O ARG A 130 3.621 -1.722 -2.946 1.00 0.36 O ATOM 168 CB ARG A 130 6.300 -0.628 -4.306 1.00 0.39 C ATOM 169 CG ARG A 130 7.075 0.525 -4.917 1.00 0.45 C ATOM 170 CD ARG A 130 6.150 1.566 -5.523 1.00 0.57 C ATOM 171 NE ARG A 130 5.390 1.036 -6.651 1.00 1.41 N ATOM 172 CZ ARG A 130 4.145 1.401 -6.956 1.00 2.02 C ATOM 173 NH1 ARG A 130 3.478 2.243 -6.175 1.00 1.78 N ATOM 174 NH2 ARG A 130 3.560 0.907 -8.038 1.00 3.02 N ATOM 0 H ARG A 130 7.384 0.324 -2.342 1.00 0.34 H new ATOM 0 HA ARG A 130 4.758 0.527 -3.333 1.00 0.37 H new ATOM 0 HB2 ARG A 130 6.996 -1.423 -4.037 1.00 0.39 H new ATOM 0 HB3 ARG A 130 5.622 -1.038 -5.054 1.00 0.39 H new ATOM 0 HG2 ARG A 130 7.696 0.991 -4.152 1.00 0.45 H new ATOM 0 HG3 ARG A 130 7.748 0.144 -5.686 1.00 0.45 H new ATOM 0 HD2 ARG A 130 5.461 1.926 -4.759 1.00 0.57 H new ATOM 0 HD3 ARG A 130 6.737 2.423 -5.853 1.00 0.57 H new ATOM 0 HE ARG A 130 5.842 0.340 -7.245 1.00 1.41 H new ATOM 0 HH11 ARG A 130 3.918 2.616 -5.334 1.00 1.78 H new ATOM 0 HH12 ARG A 130 2.526 2.517 -6.416 1.00 1.78 H new ATOM 0 HH21 ARG A 130 4.063 0.250 -8.634 1.00 3.02 H new ATOM 0 HH22 ARG A 130 2.607 1.184 -8.274 1.00 3.02 H new ATOM 188 N GLU A 131 5.360 -2.147 -1.591 1.00 0.30 N ATOM 189 CA GLU A 131 4.728 -3.305 -0.979 1.00 0.29 C ATOM 190 C GLU A 131 3.685 -2.826 0.015 1.00 0.28 C ATOM 191 O GLU A 131 2.542 -3.284 0.026 1.00 0.27 O ATOM 192 CB GLU A 131 5.773 -4.170 -0.279 1.00 0.35 C ATOM 193 CG GLU A 131 5.189 -5.406 0.374 1.00 0.35 C ATOM 194 CD GLU A 131 6.236 -6.256 1.057 1.00 1.06 C ATOM 195 OE1 GLU A 131 7.185 -6.698 0.373 1.00 1.09 O ATOM 196 OE2 GLU A 131 6.112 -6.505 2.272 1.00 1.96 O ATOM 0 H GLU A 131 6.294 -1.938 -1.238 1.00 0.30 H new ATOM 0 HA GLU A 131 4.248 -3.910 -1.748 1.00 0.29 H new ATOM 0 HB2 GLU A 131 6.528 -4.473 -1.004 1.00 0.35 H new ATOM 0 HB3 GLU A 131 6.280 -3.573 0.479 1.00 0.35 H new ATOM 0 HG2 GLU A 131 4.438 -5.105 1.105 1.00 0.35 H new ATOM 0 HG3 GLU A 131 4.678 -6.003 -0.381 1.00 0.35 H new ATOM 203 N LEU A 132 4.111 -1.883 0.837 1.00 0.30 N ATOM 204 CA LEU A 132 3.229 -1.170 1.748 1.00 0.30 C ATOM 205 C LEU A 132 2.054 -0.592 0.968 1.00 0.27 C ATOM 206 O LEU A 132 0.903 -0.754 1.360 1.00 0.26 O ATOM 207 CB LEU A 132 4.042 -0.070 2.463 1.00 0.33 C ATOM 208 CG LEU A 132 3.303 0.822 3.474 1.00 0.33 C ATOM 209 CD1 LEU A 132 2.538 1.929 2.767 1.00 0.29 C ATOM 210 CD2 LEU A 132 2.368 -0.001 4.348 1.00 0.36 C ATOM 0 H LEU A 132 5.086 -1.587 0.892 1.00 0.30 H new ATOM 0 HA LEU A 132 2.824 -1.843 2.503 1.00 0.30 H new ATOM 0 HB2 LEU A 132 4.871 -0.550 2.983 1.00 0.33 H new ATOM 0 HB3 LEU A 132 4.476 0.576 1.700 1.00 0.33 H new ATOM 0 HG LEU A 132 4.051 1.283 4.118 1.00 0.33 H new ATOM 0 HD11 LEU A 132 2.024 2.545 3.505 1.00 0.29 H new ATOM 0 HD12 LEU A 132 3.234 2.547 2.199 1.00 0.29 H new ATOM 0 HD13 LEU A 132 1.806 1.490 2.089 1.00 0.29 H new ATOM 0 HD21 LEU A 132 1.858 0.655 5.054 1.00 0.36 H new ATOM 0 HD22 LEU A 132 1.631 -0.502 3.721 1.00 0.36 H new ATOM 0 HD23 LEU A 132 2.944 -0.746 4.896 1.00 0.36 H new ATOM 222 N GLU A 133 2.362 0.045 -0.157 1.00 0.27 N ATOM 223 CA GLU A 133 1.360 0.655 -1.017 1.00 0.27 C ATOM 224 C GLU A 133 0.302 -0.351 -1.447 1.00 0.22 C ATOM 225 O GLU A 133 -0.872 -0.016 -1.550 1.00 0.24 O ATOM 226 CB GLU A 133 2.026 1.297 -2.240 1.00 0.32 C ATOM 227 CG GLU A 133 2.817 2.551 -1.903 1.00 0.39 C ATOM 228 CD GLU A 133 3.207 3.351 -3.127 1.00 0.87 C ATOM 229 OE1 GLU A 133 4.275 3.067 -3.708 1.00 1.53 O ATOM 230 OE2 GLU A 133 2.456 4.268 -3.517 1.00 1.00 O ATOM 0 H GLU A 133 3.318 0.152 -0.497 1.00 0.27 H new ATOM 0 HA GLU A 133 0.857 1.433 -0.442 1.00 0.27 H new ATOM 0 HB2 GLU A 133 2.691 0.570 -2.707 1.00 0.32 H new ATOM 0 HB3 GLU A 133 1.260 1.545 -2.974 1.00 0.32 H new ATOM 0 HG2 GLU A 133 2.225 3.180 -1.238 1.00 0.39 H new ATOM 0 HG3 GLU A 133 3.718 2.270 -1.357 1.00 0.39 H new ATOM 237 N ALA A 134 0.714 -1.587 -1.657 1.00 0.22 N ATOM 238 CA ALA A 134 -0.216 -2.640 -2.049 1.00 0.21 C ATOM 239 C ALA A 134 -1.124 -3.011 -0.880 1.00 0.18 C ATOM 240 O ALA A 134 -2.308 -3.299 -1.061 1.00 0.21 O ATOM 241 CB ALA A 134 0.542 -3.860 -2.555 1.00 0.24 C ATOM 0 H ALA A 134 1.683 -1.890 -1.564 1.00 0.22 H new ATOM 0 HA ALA A 134 -0.841 -2.267 -2.861 1.00 0.21 H new ATOM 0 HB1 ALA A 134 -0.168 -4.636 -2.843 1.00 0.24 H new ATOM 0 HB2 ALA A 134 1.145 -3.581 -3.419 1.00 0.24 H new ATOM 0 HB3 ALA A 134 1.192 -4.238 -1.766 1.00 0.24 H new ATOM 247 N GLU A 135 -0.559 -2.973 0.318 1.00 0.17 N ATOM 248 CA GLU A 135 -1.290 -3.288 1.539 1.00 0.19 C ATOM 249 C GLU A 135 -2.360 -2.246 1.840 1.00 0.18 C ATOM 250 O GLU A 135 -3.447 -2.571 2.317 1.00 0.20 O ATOM 251 CB GLU A 135 -0.324 -3.364 2.708 1.00 0.25 C ATOM 252 CG GLU A 135 0.580 -4.576 2.649 1.00 0.34 C ATOM 253 CD GLU A 135 -0.192 -5.876 2.695 1.00 1.27 C ATOM 254 OE1 GLU A 135 -0.693 -6.235 3.782 1.00 1.45 O ATOM 255 OE2 GLU A 135 -0.306 -6.545 1.649 1.00 2.19 O ATOM 0 H GLU A 135 0.418 -2.723 0.472 1.00 0.17 H new ATOM 0 HA GLU A 135 -1.782 -4.249 1.392 1.00 0.19 H new ATOM 0 HB2 GLU A 135 0.287 -2.462 2.726 1.00 0.25 H new ATOM 0 HB3 GLU A 135 -0.890 -3.384 3.639 1.00 0.25 H new ATOM 0 HG2 GLU A 135 1.171 -4.540 1.734 1.00 0.34 H new ATOM 0 HG3 GLU A 135 1.281 -4.544 3.483 1.00 0.34 H new ATOM 262 N VAL A 136 -2.044 -0.993 1.569 1.00 0.18 N ATOM 263 CA VAL A 136 -2.959 0.099 1.856 1.00 0.20 C ATOM 264 C VAL A 136 -3.934 0.326 0.701 1.00 0.14 C ATOM 265 O VAL A 136 -5.115 0.568 0.924 1.00 0.13 O ATOM 266 CB VAL A 136 -2.199 1.408 2.201 1.00 0.27 C ATOM 267 CG1 VAL A 136 -0.908 1.512 1.412 1.00 0.28 C ATOM 268 CG2 VAL A 136 -3.063 2.630 1.941 1.00 0.31 C ATOM 0 H VAL A 136 -1.160 -0.705 1.150 1.00 0.18 H new ATOM 0 HA VAL A 136 -3.537 -0.190 2.734 1.00 0.20 H new ATOM 0 HB VAL A 136 -1.958 1.373 3.263 1.00 0.27 H new ATOM 0 HG11 VAL A 136 -0.396 2.438 1.673 1.00 0.28 H new ATOM 0 HG12 VAL A 136 -0.267 0.663 1.650 1.00 0.28 H new ATOM 0 HG13 VAL A 136 -1.132 1.510 0.345 1.00 0.28 H new ATOM 0 HG21 VAL A 136 -2.504 3.531 2.192 1.00 0.31 H new ATOM 0 HG22 VAL A 136 -3.345 2.659 0.888 1.00 0.31 H new ATOM 0 HG23 VAL A 136 -3.962 2.578 2.556 1.00 0.31 H new ATOM 278 N ALA A 137 -3.449 0.224 -0.527 1.00 0.14 N ATOM 279 CA ALA A 137 -4.291 0.427 -1.704 1.00 0.16 C ATOM 280 C ALA A 137 -5.443 -0.576 -1.773 1.00 0.16 C ATOM 281 O ALA A 137 -6.497 -0.278 -2.337 1.00 0.21 O ATOM 282 CB ALA A 137 -3.460 0.364 -2.969 1.00 0.23 C ATOM 0 H ALA A 137 -2.476 0.002 -0.738 1.00 0.14 H new ATOM 0 HA ALA A 137 -4.732 1.420 -1.615 1.00 0.16 H new ATOM 0 HB1 ALA A 137 -4.104 0.517 -3.835 1.00 0.23 H new ATOM 0 HB2 ALA A 137 -2.697 1.142 -2.942 1.00 0.23 H new ATOM 0 HB3 ALA A 137 -2.981 -0.612 -3.041 1.00 0.23 H new ATOM 288 N GLU A 138 -5.260 -1.751 -1.179 1.00 0.14 N ATOM 289 CA GLU A 138 -6.318 -2.761 -1.166 1.00 0.20 C ATOM 290 C GLU A 138 -7.281 -2.442 -0.043 1.00 0.19 C ATOM 291 O GLU A 138 -8.439 -2.857 -0.037 1.00 0.26 O ATOM 292 CB GLU A 138 -5.747 -4.166 -0.966 1.00 0.26 C ATOM 293 CG GLU A 138 -5.102 -4.385 0.397 1.00 0.28 C ATOM 294 CD GLU A 138 -4.724 -5.831 0.631 1.00 0.37 C ATOM 295 OE1 GLU A 138 -5.524 -6.566 1.250 1.00 0.48 O ATOM 296 OE2 GLU A 138 -3.635 -6.246 0.186 1.00 0.64 O ATOM 0 H GLU A 138 -4.400 -2.028 -0.705 1.00 0.14 H new ATOM 0 HA GLU A 138 -6.830 -2.742 -2.128 1.00 0.20 H new ATOM 0 HB2 GLU A 138 -6.547 -4.894 -1.099 1.00 0.26 H new ATOM 0 HB3 GLU A 138 -5.007 -4.360 -1.742 1.00 0.26 H new ATOM 0 HG2 GLU A 138 -4.211 -3.762 0.479 1.00 0.28 H new ATOM 0 HG3 GLU A 138 -5.790 -4.061 1.178 1.00 0.28 H new ATOM 303 N LEU A 139 -6.776 -1.674 0.897 1.00 0.15 N ATOM 304 CA LEU A 139 -7.522 -1.289 2.066 1.00 0.18 C ATOM 305 C LEU A 139 -8.515 -0.190 1.698 1.00 0.16 C ATOM 306 O LEU A 139 -9.587 -0.085 2.289 1.00 0.20 O ATOM 307 CB LEU A 139 -6.536 -0.817 3.136 1.00 0.21 C ATOM 308 CG LEU A 139 -6.901 -1.155 4.582 1.00 0.30 C ATOM 309 CD1 LEU A 139 -8.255 -0.576 4.960 1.00 0.33 C ATOM 310 CD2 LEU A 139 -6.885 -2.663 4.770 1.00 0.34 C ATOM 0 H LEU A 139 -5.828 -1.298 0.868 1.00 0.15 H new ATOM 0 HA LEU A 139 -8.090 -2.133 2.458 1.00 0.18 H new ATOM 0 HB2 LEU A 139 -5.560 -1.250 2.918 1.00 0.21 H new ATOM 0 HB3 LEU A 139 -6.431 0.265 3.052 1.00 0.21 H new ATOM 0 HG LEU A 139 -6.161 -0.705 5.243 1.00 0.30 H new ATOM 0 HD11 LEU A 139 -8.485 -0.834 5.994 1.00 0.33 H new ATOM 0 HD12 LEU A 139 -8.229 0.508 4.854 1.00 0.33 H new ATOM 0 HD13 LEU A 139 -9.022 -0.987 4.304 1.00 0.33 H new ATOM 0 HD21 LEU A 139 -7.145 -2.904 5.801 1.00 0.34 H new ATOM 0 HD22 LEU A 139 -7.609 -3.121 4.096 1.00 0.34 H new ATOM 0 HD23 LEU A 139 -5.889 -3.047 4.548 1.00 0.34 H new ATOM 322 N ARG A 140 -8.170 0.611 0.691 1.00 0.13 N ATOM 323 CA ARG A 140 -9.067 1.662 0.225 1.00 0.14 C ATOM 324 C ARG A 140 -10.328 1.026 -0.329 1.00 0.16 C ATOM 325 O ARG A 140 -11.419 1.574 -0.230 1.00 0.18 O ATOM 326 CB ARG A 140 -8.428 2.517 -0.876 1.00 0.16 C ATOM 327 CG ARG A 140 -6.921 2.664 -0.783 1.00 0.18 C ATOM 328 CD ARG A 140 -6.477 3.165 0.575 1.00 0.20 C ATOM 329 NE ARG A 140 -6.920 4.530 0.846 1.00 0.28 N ATOM 330 CZ ARG A 140 -6.674 5.183 1.981 1.00 0.33 C ATOM 331 NH1 ARG A 140 -6.017 4.589 2.971 1.00 0.33 N ATOM 332 NH2 ARG A 140 -7.085 6.434 2.125 1.00 0.43 N ATOM 0 H ARG A 140 -7.285 0.552 0.188 1.00 0.13 H new ATOM 0 HA ARG A 140 -9.290 2.309 1.073 1.00 0.14 H new ATOM 0 HB2 ARG A 140 -8.676 2.080 -1.843 1.00 0.16 H new ATOM 0 HB3 ARG A 140 -8.877 3.510 -0.850 1.00 0.16 H new ATOM 0 HG2 ARG A 140 -6.451 1.701 -0.985 1.00 0.18 H new ATOM 0 HG3 ARG A 140 -6.577 3.354 -1.553 1.00 0.18 H new ATOM 0 HD2 ARG A 140 -6.866 2.501 1.347 1.00 0.20 H new ATOM 0 HD3 ARG A 140 -5.390 3.122 0.636 1.00 0.20 H new ATOM 0 HE ARG A 140 -7.451 5.013 0.121 1.00 0.28 H new ATOM 0 HH11 ARG A 140 -5.697 3.626 2.865 1.00 0.33 H new ATOM 0 HH12 ARG A 140 -5.833 5.096 3.837 1.00 0.33 H new ATOM 0 HH21 ARG A 140 -7.589 6.896 1.368 1.00 0.43 H new ATOM 0 HH22 ARG A 140 -6.898 6.936 2.993 1.00 0.43 H new ATOM 346 N ARG A 141 -10.147 -0.153 -0.908 1.00 0.18 N ATOM 347 CA ARG A 141 -11.247 -0.931 -1.464 1.00 0.24 C ATOM 348 C ARG A 141 -12.251 -1.294 -0.382 1.00 0.26 C ATOM 349 O ARG A 141 -13.454 -1.351 -0.624 1.00 0.32 O ATOM 350 CB ARG A 141 -10.707 -2.204 -2.112 1.00 0.30 C ATOM 351 CG ARG A 141 -9.747 -1.940 -3.253 1.00 0.35 C ATOM 352 CD ARG A 141 -10.419 -1.186 -4.389 1.00 1.03 C ATOM 353 NE ARG A 141 -9.523 -1.014 -5.532 1.00 1.09 N ATOM 354 CZ ARG A 141 -9.690 -0.094 -6.481 1.00 1.95 C ATOM 355 NH1 ARG A 141 -10.688 0.778 -6.400 1.00 2.86 N ATOM 356 NH2 ARG A 141 -8.847 -0.037 -7.504 1.00 1.95 N ATOM 0 H ARG A 141 -9.234 -0.597 -1.006 1.00 0.18 H new ATOM 0 HA ARG A 141 -11.751 -0.325 -2.217 1.00 0.24 H new ATOM 0 HB2 ARG A 141 -10.202 -2.802 -1.354 1.00 0.30 H new ATOM 0 HB3 ARG A 141 -11.543 -2.797 -2.481 1.00 0.30 H new ATOM 0 HG2 ARG A 141 -8.896 -1.365 -2.887 1.00 0.35 H new ATOM 0 HG3 ARG A 141 -9.355 -2.886 -3.626 1.00 0.35 H new ATOM 0 HD2 ARG A 141 -11.312 -1.725 -4.705 1.00 1.03 H new ATOM 0 HD3 ARG A 141 -10.746 -0.209 -4.033 1.00 1.03 H new ATOM 0 HE ARG A 141 -8.720 -1.638 -5.607 1.00 1.09 H new ATOM 0 HH11 ARG A 141 -11.331 0.745 -5.609 1.00 2.86 H new ATOM 0 HH12 ARG A 141 -10.812 1.481 -7.129 1.00 2.86 H new ATOM 0 HH21 ARG A 141 -8.072 -0.697 -7.563 1.00 1.95 H new ATOM 0 HH22 ARG A 141 -8.974 0.667 -8.231 1.00 1.95 H new ATOM 370 N GLN A 142 -11.739 -1.535 0.812 1.00 0.25 N ATOM 371 CA GLN A 142 -12.568 -1.889 1.955 1.00 0.29 C ATOM 372 C GLN A 142 -13.202 -0.638 2.552 1.00 0.26 C ATOM 373 O GLN A 142 -14.208 -0.700 3.260 1.00 0.34 O ATOM 374 CB GLN A 142 -11.707 -2.602 2.990 1.00 0.34 C ATOM 375 CG GLN A 142 -10.999 -3.813 2.414 1.00 0.39 C ATOM 376 CD GLN A 142 -9.846 -4.286 3.265 1.00 0.43 C ATOM 377 OE1 GLN A 142 -9.861 -4.148 4.490 1.00 0.47 O ATOM 378 NE2 GLN A 142 -8.834 -4.836 2.618 1.00 0.43 N ATOM 0 H GLN A 142 -10.741 -1.492 1.018 1.00 0.25 H new ATOM 0 HA GLN A 142 -13.370 -2.554 1.636 1.00 0.29 H new ATOM 0 HB2 GLN A 142 -10.968 -1.906 3.386 1.00 0.34 H new ATOM 0 HB3 GLN A 142 -12.332 -2.913 3.827 1.00 0.34 H new ATOM 0 HG2 GLN A 142 -11.716 -4.626 2.301 1.00 0.39 H new ATOM 0 HG3 GLN A 142 -10.631 -3.571 1.417 1.00 0.39 H new ATOM 0 HE21 GLN A 142 -8.868 -4.929 1.603 1.00 0.43 H new ATOM 0 HE22 GLN A 142 -8.019 -5.168 3.134 1.00 0.43 H new