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= -0.195 X(o=-0.19,f=-0.23) USER MOD ----------------------------------------------------------------- ATOM 148 N VAL A 129 8.098 0.662 0.222 1.00 0.28 N ATOM 149 CA VAL A 129 6.989 1.569 -0.058 1.00 0.35 C ATOM 150 C VAL A 129 5.975 0.954 -1.024 1.00 0.36 C ATOM 151 O VAL A 129 4.787 0.989 -0.764 1.00 0.40 O ATOM 152 CB VAL A 129 7.498 2.917 -0.618 1.00 0.39 C ATOM 153 CG1 VAL A 129 8.410 2.688 -1.805 1.00 0.35 C ATOM 154 CG2 VAL A 129 6.340 3.824 -1.001 1.00 0.47 C ATOM 0 HA VAL A 129 6.485 1.748 0.891 1.00 0.35 H new ATOM 0 HB VAL A 129 8.068 3.414 0.167 1.00 0.39 H new ATOM 0 HG11 VAL A 129 8.759 3.648 -2.186 1.00 0.35 H new ATOM 0 HG12 VAL A 129 9.266 2.088 -1.496 1.00 0.35 H new ATOM 0 HG13 VAL A 129 7.863 2.164 -2.588 1.00 0.35 H new ATOM 0 HG21 VAL A 129 6.728 4.765 -1.392 1.00 0.47 H new ATOM 0 HG22 VAL A 129 5.733 3.337 -1.764 1.00 0.47 H new ATOM 0 HG23 VAL A 129 5.727 4.022 -0.122 1.00 0.47 H new ATOM 164 N ARG A 130 6.460 0.363 -2.113 1.00 0.34 N ATOM 165 CA ARG A 130 5.596 -0.231 -3.135 1.00 0.37 C ATOM 166 C ARG A 130 4.745 -1.361 -2.564 1.00 0.34 C ATOM 167 O ARG A 130 3.619 -1.588 -3.007 1.00 0.36 O ATOM 168 CB ARG A 130 6.460 -0.763 -4.275 1.00 0.39 C ATOM 169 CG ARG A 130 7.356 0.290 -4.899 1.00 0.45 C ATOM 170 CD ARG A 130 6.557 1.310 -5.689 1.00 0.57 C ATOM 171 NE ARG A 130 5.832 0.693 -6.796 1.00 1.41 N ATOM 172 CZ ARG A 130 4.614 1.059 -7.185 1.00 2.02 C ATOM 173 NH1 ARG A 130 3.957 2.007 -6.532 1.00 1.78 N ATOM 174 NH2 ARG A 130 4.039 0.458 -8.217 1.00 3.02 N ATOM 0 H ARG A 130 7.457 0.281 -2.313 1.00 0.34 H new ATOM 0 HA ARG A 130 4.920 0.541 -3.502 1.00 0.37 H new ATOM 0 HB2 ARG A 130 7.078 -1.579 -3.901 1.00 0.39 H new ATOM 0 HB3 ARG A 130 5.813 -1.181 -5.046 1.00 0.39 H new ATOM 0 HG2 ARG A 130 7.921 0.797 -4.117 1.00 0.45 H new ATOM 0 HG3 ARG A 130 8.081 -0.192 -5.555 1.00 0.45 H new ATOM 0 HD2 ARG A 130 5.851 1.810 -5.026 1.00 0.57 H new ATOM 0 HD3 ARG A 130 7.228 2.076 -6.077 1.00 0.57 H new ATOM 0 HE ARG A 130 6.288 -0.066 -7.302 1.00 1.41 H new ATOM 0 HH11 ARG A 130 4.385 2.461 -5.725 1.00 1.78 H new ATOM 0 HH12 ARG A 130 3.023 2.282 -6.836 1.00 1.78 H new ATOM 0 HH21 ARG A 130 4.531 -0.285 -8.713 1.00 3.02 H new ATOM 0 HH22 ARG A 130 3.105 0.739 -8.515 1.00 3.02 H new ATOM 188 N GLU A 131 5.282 -2.053 -1.570 1.00 0.30 N ATOM 189 CA GLU A 131 4.557 -3.135 -0.917 1.00 0.29 C ATOM 190 C GLU A 131 3.494 -2.537 -0.019 1.00 0.28 C ATOM 191 O GLU A 131 2.332 -2.945 -0.031 1.00 0.27 O ATOM 192 CB GLU A 131 5.517 -3.998 -0.097 1.00 0.35 C ATOM 193 CG GLU A 131 4.816 -5.024 0.774 1.00 0.35 C ATOM 194 CD GLU A 131 5.779 -5.811 1.632 1.00 1.06 C ATOM 195 OE1 GLU A 131 6.071 -6.976 1.293 1.00 1.09 O ATOM 196 OE2 GLU A 131 6.255 -5.266 2.650 1.00 1.96 O ATOM 0 H GLU A 131 6.217 -1.885 -1.198 1.00 0.30 H new ATOM 0 HA GLU A 131 4.089 -3.769 -1.670 1.00 0.29 H new ATOM 0 HB2 GLU A 131 6.198 -4.513 -0.774 1.00 0.35 H new ATOM 0 HB3 GLU A 131 6.125 -3.351 0.535 1.00 0.35 H new ATOM 0 HG2 GLU A 131 4.093 -4.519 1.415 1.00 0.35 H new ATOM 0 HG3 GLU A 131 4.255 -5.711 0.140 1.00 0.35 H new ATOM 203 N LEU A 132 3.922 -1.544 0.741 1.00 0.30 N ATOM 204 CA LEU A 132 3.036 -0.757 1.580 1.00 0.30 C ATOM 205 C LEU A 132 1.932 -0.147 0.725 1.00 0.27 C ATOM 206 O LEU A 132 0.767 -0.174 1.100 1.00 0.26 O ATOM 207 CB LEU A 132 3.876 0.321 2.298 1.00 0.33 C ATOM 208 CG LEU A 132 3.151 1.256 3.278 1.00 0.33 C ATOM 209 CD1 LEU A 132 2.469 2.394 2.538 1.00 0.29 C ATOM 210 CD2 LEU A 132 2.150 0.484 4.124 1.00 0.36 C ATOM 0 H LEU A 132 4.900 -1.260 0.793 1.00 0.30 H new ATOM 0 HA LEU A 132 2.555 -1.380 2.334 1.00 0.30 H new ATOM 0 HB2 LEU A 132 4.673 -0.184 2.844 1.00 0.33 H new ATOM 0 HB3 LEU A 132 4.352 0.938 1.536 1.00 0.33 H new ATOM 0 HG LEU A 132 3.897 1.687 3.946 1.00 0.33 H new ATOM 0 HD11 LEU A 132 1.963 3.042 3.254 1.00 0.29 H new ATOM 0 HD12 LEU A 132 3.215 2.971 1.991 1.00 0.29 H new ATOM 0 HD13 LEU A 132 1.739 1.987 1.838 1.00 0.29 H new ATOM 0 HD21 LEU A 132 1.650 1.168 4.810 1.00 0.36 H new ATOM 0 HD22 LEU A 132 1.410 0.015 3.475 1.00 0.36 H new ATOM 0 HD23 LEU A 132 2.672 -0.285 4.694 1.00 0.36 H new ATOM 222 N GLU A 133 2.314 0.360 -0.442 1.00 0.27 N ATOM 223 CA GLU A 133 1.381 0.959 -1.388 1.00 0.27 C ATOM 224 C GLU A 133 0.274 -0.011 -1.772 1.00 0.22 C ATOM 225 O GLU A 133 -0.864 0.392 -2.001 1.00 0.24 O ATOM 226 CB GLU A 133 2.127 1.436 -2.637 1.00 0.32 C ATOM 227 CG GLU A 133 2.956 2.684 -2.396 1.00 0.39 C ATOM 228 CD GLU A 133 3.460 3.308 -3.679 1.00 0.87 C ATOM 229 OE1 GLU A 133 4.614 3.020 -4.064 1.00 1.53 O ATOM 230 OE2 GLU A 133 2.716 4.082 -4.314 1.00 1.00 O ATOM 0 H GLU A 133 3.283 0.367 -0.759 1.00 0.27 H new ATOM 0 HA GLU A 133 0.916 1.816 -0.901 1.00 0.27 H new ATOM 0 HB2 GLU A 133 2.779 0.637 -2.991 1.00 0.32 H new ATOM 0 HB3 GLU A 133 1.406 1.634 -3.430 1.00 0.32 H new ATOM 0 HG2 GLU A 133 2.356 3.414 -1.853 1.00 0.39 H new ATOM 0 HG3 GLU A 133 3.805 2.434 -1.761 1.00 0.39 H new ATOM 237 N ALA A 134 0.613 -1.284 -1.823 1.00 0.22 N ATOM 238 CA ALA A 134 -0.364 -2.321 -2.109 1.00 0.21 C ATOM 239 C ALA A 134 -1.248 -2.552 -0.889 1.00 0.18 C ATOM 240 O ALA A 134 -2.466 -2.679 -1.009 1.00 0.21 O ATOM 241 CB ALA A 134 0.335 -3.606 -2.522 1.00 0.24 C ATOM 0 H ALA A 134 1.561 -1.628 -1.670 1.00 0.22 H new ATOM 0 HA ALA A 134 -0.994 -1.998 -2.937 1.00 0.21 H new ATOM 0 HB1 ALA A 134 -0.410 -4.374 -2.733 1.00 0.24 H new ATOM 0 HB2 ALA A 134 0.932 -3.424 -3.416 1.00 0.24 H new ATOM 0 HB3 ALA A 134 0.984 -3.943 -1.714 1.00 0.24 H new ATOM 247 N GLU A 135 -0.617 -2.562 0.282 1.00 0.17 N ATOM 248 CA GLU A 135 -1.307 -2.772 1.556 1.00 0.19 C ATOM 249 C GLU A 135 -2.395 -1.729 1.778 1.00 0.18 C ATOM 250 O GLU A 135 -3.492 -2.039 2.238 1.00 0.20 O ATOM 251 CB GLU A 135 -0.310 -2.695 2.711 1.00 0.25 C ATOM 252 CG GLU A 135 0.832 -3.688 2.594 1.00 0.34 C ATOM 253 CD GLU A 135 1.744 -3.682 3.802 1.00 1.27 C ATOM 254 OE1 GLU A 135 1.411 -4.345 4.804 1.00 1.45 O ATOM 255 OE2 GLU A 135 2.807 -3.038 3.751 1.00 2.19 O ATOM 0 H GLU A 135 0.389 -2.425 0.377 1.00 0.17 H new ATOM 0 HA GLU A 135 -1.768 -3.759 1.521 1.00 0.19 H new ATOM 0 HB2 GLU A 135 0.100 -1.686 2.760 1.00 0.25 H new ATOM 0 HB3 GLU A 135 -0.838 -2.870 3.648 1.00 0.25 H new ATOM 0 HG2 GLU A 135 0.424 -4.689 2.458 1.00 0.34 H new ATOM 0 HG3 GLU A 135 1.416 -3.459 1.703 1.00 0.34 H new ATOM 262 N VAL A 136 -2.078 -0.488 1.458 1.00 0.18 N ATOM 263 CA VAL A 136 -3.016 0.606 1.644 1.00 0.20 C ATOM 264 C VAL A 136 -4.055 0.631 0.528 1.00 0.14 C ATOM 265 O VAL A 136 -5.244 0.780 0.791 1.00 0.13 O ATOM 266 CB VAL A 136 -2.290 1.976 1.752 1.00 0.27 C ATOM 267 CG1 VAL A 136 -1.062 2.020 0.862 1.00 0.28 C ATOM 268 CG2 VAL A 136 -3.226 3.120 1.395 1.00 0.31 C ATOM 0 H VAL A 136 -1.177 -0.211 1.067 1.00 0.18 H new ATOM 0 HA VAL A 136 -3.532 0.433 2.589 1.00 0.20 H new ATOM 0 HB VAL A 136 -1.972 2.092 2.788 1.00 0.27 H new ATOM 0 HG11 VAL A 136 -0.576 2.991 0.960 1.00 0.28 H new ATOM 0 HG12 VAL A 136 -0.367 1.235 1.161 1.00 0.28 H new ATOM 0 HG13 VAL A 136 -1.359 1.866 -0.175 1.00 0.28 H new ATOM 0 HG21 VAL A 136 -2.692 4.067 1.479 1.00 0.31 H new ATOM 0 HG22 VAL A 136 -3.582 2.993 0.372 1.00 0.31 H new ATOM 0 HG23 VAL A 136 -4.076 3.121 2.077 1.00 0.31 H new ATOM 278 N ALA A 137 -3.615 0.453 -0.708 1.00 0.14 N ATOM 279 CA ALA A 137 -4.515 0.521 -1.854 1.00 0.16 C ATOM 280 C ALA A 137 -5.569 -0.587 -1.829 1.00 0.16 C ATOM 281 O ALA A 137 -6.671 -0.413 -2.350 1.00 0.21 O ATOM 282 CB ALA A 137 -3.730 0.482 -3.149 1.00 0.23 C ATOM 0 H ALA A 137 -2.642 0.260 -0.945 1.00 0.14 H new ATOM 0 HA ALA A 137 -5.047 1.471 -1.791 1.00 0.16 H new ATOM 0 HB1 ALA A 137 -4.418 0.534 -3.993 1.00 0.23 H new ATOM 0 HB2 ALA A 137 -3.046 1.330 -3.186 1.00 0.23 H new ATOM 0 HB3 ALA A 137 -3.160 -0.446 -3.201 1.00 0.23 H new ATOM 288 N GLU A 138 -5.250 -1.709 -1.190 1.00 0.14 N ATOM 289 CA GLU A 138 -6.195 -2.822 -1.097 1.00 0.20 C ATOM 290 C GLU A 138 -7.153 -2.541 0.037 1.00 0.19 C ATOM 291 O GLU A 138 -8.269 -3.054 0.092 1.00 0.26 O ATOM 292 CB GLU A 138 -5.470 -4.150 -0.850 1.00 0.26 C ATOM 293 CG GLU A 138 -4.791 -4.237 0.511 1.00 0.28 C ATOM 294 CD GLU A 138 -4.122 -5.574 0.746 1.00 0.37 C ATOM 295 OE1 GLU A 138 -4.835 -6.572 0.976 1.00 0.48 O ATOM 296 OE2 GLU A 138 -2.876 -5.634 0.702 1.00 0.64 O ATOM 0 H GLU A 138 -4.353 -1.873 -0.732 1.00 0.14 H new ATOM 0 HA GLU A 138 -6.734 -2.912 -2.040 1.00 0.20 H new ATOM 0 HB2 GLU A 138 -6.186 -4.966 -0.941 1.00 0.26 H new ATOM 0 HB3 GLU A 138 -4.721 -4.295 -1.629 1.00 0.26 H new ATOM 0 HG2 GLU A 138 -4.048 -3.444 0.593 1.00 0.28 H new ATOM 0 HG3 GLU A 138 -5.530 -4.063 1.293 1.00 0.28 H new ATOM 303 N LEU A 139 -6.698 -1.688 0.926 1.00 0.15 N ATOM 304 CA LEU A 139 -7.452 -1.314 2.090 1.00 0.18 C ATOM 305 C LEU A 139 -8.518 -0.288 1.708 1.00 0.16 C ATOM 306 O LEU A 139 -9.592 -0.248 2.302 1.00 0.20 O ATOM 307 CB LEU A 139 -6.487 -0.755 3.134 1.00 0.21 C ATOM 308 CG LEU A 139 -6.811 -1.094 4.589 1.00 0.30 C ATOM 309 CD1 LEU A 139 -8.217 -0.645 4.957 1.00 0.33 C ATOM 310 CD2 LEU A 139 -6.642 -2.590 4.821 1.00 0.34 C ATOM 0 H LEU A 139 -5.787 -1.234 0.857 1.00 0.15 H new ATOM 0 HA LEU A 139 -7.964 -2.180 2.510 1.00 0.18 H new ATOM 0 HB2 LEU A 139 -5.486 -1.123 2.909 1.00 0.21 H new ATOM 0 HB3 LEU A 139 -6.459 0.330 3.031 1.00 0.21 H new ATOM 0 HG LEU A 139 -6.116 -0.556 5.234 1.00 0.30 H new ATOM 0 HD11 LEU A 139 -8.420 -0.899 5.997 1.00 0.33 H new ATOM 0 HD12 LEU A 139 -8.301 0.434 4.824 1.00 0.33 H new ATOM 0 HD13 LEU A 139 -8.939 -1.147 4.314 1.00 0.33 H new ATOM 0 HD21 LEU A 139 -6.874 -2.826 5.860 1.00 0.34 H new ATOM 0 HD22 LEU A 139 -7.318 -3.139 4.165 1.00 0.34 H new ATOM 0 HD23 LEU A 139 -5.613 -2.878 4.605 1.00 0.34 H new ATOM 322 N ARG A 140 -8.230 0.522 0.687 1.00 0.13 N ATOM 323 CA ARG A 140 -9.202 1.500 0.204 1.00 0.14 C ATOM 324 C ARG A 140 -10.419 0.768 -0.316 1.00 0.16 C ATOM 325 O ARG A 140 -11.547 1.240 -0.210 1.00 0.18 O ATOM 326 CB ARG A 140 -8.652 2.355 -0.944 1.00 0.16 C ATOM 327 CG ARG A 140 -7.163 2.621 -0.890 1.00 0.18 C ATOM 328 CD ARG A 140 -6.753 3.270 0.410 1.00 0.20 C ATOM 329 NE ARG A 140 -7.370 4.582 0.598 1.00 0.28 N ATOM 330 CZ ARG A 140 -7.227 5.321 1.698 1.00 0.33 C ATOM 331 NH1 ARG A 140 -6.474 4.886 2.701 1.00 0.33 N ATOM 332 NH2 ARG A 140 -7.833 6.496 1.792 1.00 0.43 N ATOM 0 H ARG A 140 -7.342 0.520 0.185 1.00 0.13 H new ATOM 0 HA ARG A 140 -9.443 2.155 1.041 1.00 0.14 H new ATOM 0 HB2 ARG A 140 -8.883 1.861 -1.888 1.00 0.16 H new ATOM 0 HB3 ARG A 140 -9.176 3.311 -0.948 1.00 0.16 H new ATOM 0 HG2 ARG A 140 -6.622 1.683 -1.014 1.00 0.18 H new ATOM 0 HG3 ARG A 140 -6.879 3.265 -1.722 1.00 0.18 H new ATOM 0 HD2 ARG A 140 -7.029 2.620 1.240 1.00 0.20 H new ATOM 0 HD3 ARG A 140 -5.668 3.375 0.434 1.00 0.20 H new ATOM 0 HE ARG A 140 -7.945 4.954 -0.158 1.00 0.28 H new ATOM 0 HH11 ARG A 140 -6.003 3.984 2.631 1.00 0.33 H new ATOM 0 HH12 ARG A 140 -6.366 5.454 3.542 1.00 0.33 H new ATOM 0 HH21 ARG A 140 -8.410 6.836 1.022 1.00 0.43 H new ATOM 0 HH22 ARG A 140 -7.723 7.061 2.634 1.00 0.43 H new ATOM 346 N ARG A 141 -10.154 -0.395 -0.886 1.00 0.18 N ATOM 347 CA ARG A 141 -11.196 -1.257 -1.428 1.00 0.24 C ATOM 348 C ARG A 141 -12.192 -1.622 -0.332 1.00 0.26 C ATOM 349 O ARG A 141 -13.399 -1.681 -0.562 1.00 0.32 O ATOM 350 CB ARG A 141 -10.576 -2.529 -2.013 1.00 0.30 C ATOM 351 CG ARG A 141 -9.522 -2.274 -3.078 1.00 0.35 C ATOM 352 CD ARG A 141 -10.091 -1.562 -4.292 1.00 1.03 C ATOM 353 NE ARG A 141 -9.071 -1.359 -5.320 1.00 1.09 N ATOM 354 CZ ARG A 141 -9.240 -0.603 -6.405 1.00 1.95 C ATOM 355 NH1 ARG A 141 -10.391 0.025 -6.613 1.00 2.86 N ATOM 356 NH2 ARG A 141 -8.256 -0.481 -7.288 1.00 1.95 N ATOM 0 H ARG A 141 -9.211 -0.770 -0.987 1.00 0.18 H new ATOM 0 HA ARG A 141 -11.719 -0.722 -2.221 1.00 0.24 H new ATOM 0 HB2 ARG A 141 -10.128 -3.106 -1.205 1.00 0.30 H new ATOM 0 HB3 ARG A 141 -11.369 -3.143 -2.441 1.00 0.30 H new ATOM 0 HG2 ARG A 141 -8.716 -1.675 -2.653 1.00 0.35 H new ATOM 0 HG3 ARG A 141 -9.085 -3.223 -3.388 1.00 0.35 H new ATOM 0 HD2 ARG A 141 -10.914 -2.145 -4.705 1.00 1.03 H new ATOM 0 HD3 ARG A 141 -10.502 -0.599 -3.991 1.00 1.03 H new ATOM 0 HE ARG A 141 -8.172 -1.826 -5.199 1.00 1.09 H new ATOM 0 HH11 ARG A 141 -11.152 -0.069 -5.941 1.00 2.86 H new ATOM 0 HH12 ARG A 141 -10.514 0.602 -7.445 1.00 2.86 H new ATOM 0 HH21 ARG A 141 -7.371 -0.966 -7.136 1.00 1.95 H new ATOM 0 HH22 ARG A 141 -8.385 0.097 -8.118 1.00 1.95 H new ATOM 370 N GLN A 142 -11.665 -1.832 0.864 1.00 0.25 N ATOM 371 CA GLN A 142 -12.472 -2.190 2.022 1.00 0.29 C ATOM 372 C GLN A 142 -13.146 -0.953 2.604 1.00 0.26 C ATOM 373 O GLN A 142 -14.250 -1.025 3.142 1.00 0.34 O ATOM 374 CB GLN A 142 -11.580 -2.856 3.064 1.00 0.34 C ATOM 375 CG GLN A 142 -10.804 -4.029 2.497 1.00 0.39 C ATOM 376 CD GLN A 142 -9.640 -4.447 3.364 1.00 0.43 C ATOM 377 OE1 GLN A 142 -9.685 -4.340 4.589 1.00 0.47 O ATOM 378 NE2 GLN A 142 -8.577 -4.902 2.725 1.00 0.43 N ATOM 0 H GLN A 142 -10.667 -1.759 1.060 1.00 0.25 H new ATOM 0 HA GLN A 142 -13.254 -2.886 1.719 1.00 0.29 H new ATOM 0 HB2 GLN A 142 -10.881 -2.121 3.463 1.00 0.34 H new ATOM 0 HB3 GLN A 142 -12.193 -3.199 3.898 1.00 0.34 H new ATOM 0 HG2 GLN A 142 -11.478 -4.876 2.372 1.00 0.39 H new ATOM 0 HG3 GLN A 142 -10.435 -3.767 1.506 1.00 0.39 H new ATOM 0 HE21 GLN A 142 -8.585 -4.973 1.708 1.00 0.43 H new ATOM 0 HE22 GLN A 142 -7.748 -5.182 3.249 1.00 0.43 H new