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= -0.357 X(o=-0.36,f=-0.46) USER MOD ----------------------------------------------------------------- ATOM 148 N VAL A 129 8.068 0.620 0.188 1.00 0.28 N ATOM 149 CA VAL A 129 6.955 1.528 -0.039 1.00 0.35 C ATOM 150 C VAL A 129 5.940 0.948 -1.030 1.00 0.36 C ATOM 151 O VAL A 129 4.754 0.968 -0.763 1.00 0.40 O ATOM 152 CB VAL A 129 7.453 2.902 -0.526 1.00 0.39 C ATOM 153 CG1 VAL A 129 8.355 2.736 -1.730 1.00 0.35 C ATOM 154 CG2 VAL A 129 6.288 3.824 -0.844 1.00 0.47 C ATOM 0 HA VAL A 129 6.449 1.660 0.918 1.00 0.35 H new ATOM 0 HB VAL A 129 8.029 3.362 0.277 1.00 0.39 H new ATOM 0 HG11 VAL A 129 8.700 3.715 -2.064 1.00 0.35 H new ATOM 0 HG12 VAL A 129 9.214 2.122 -1.459 1.00 0.35 H new ATOM 0 HG13 VAL A 129 7.802 2.252 -2.535 1.00 0.35 H new ATOM 0 HG21 VAL A 129 6.669 4.787 -1.185 1.00 0.47 H new ATOM 0 HG22 VAL A 129 5.674 3.378 -1.627 1.00 0.47 H new ATOM 0 HG23 VAL A 129 5.684 3.970 0.052 1.00 0.47 H new ATOM 164 N ARG A 130 6.415 0.408 -2.154 1.00 0.34 N ATOM 165 CA ARG A 130 5.539 -0.201 -3.161 1.00 0.37 C ATOM 166 C ARG A 130 4.751 -1.371 -2.576 1.00 0.34 C ATOM 167 O ARG A 130 3.616 -1.639 -2.976 1.00 0.36 O ATOM 168 CB ARG A 130 6.385 -0.695 -4.333 1.00 0.39 C ATOM 169 CG ARG A 130 7.191 0.397 -5.011 1.00 0.45 C ATOM 170 CD ARG A 130 6.299 1.346 -5.789 1.00 0.57 C ATOM 171 NE ARG A 130 7.064 2.312 -6.574 1.00 1.41 N ATOM 172 CZ ARG A 130 6.638 3.540 -6.862 1.00 2.02 C ATOM 173 NH1 ARG A 130 5.500 3.991 -6.346 1.00 1.78 N ATOM 174 NH2 ARG A 130 7.369 4.332 -7.635 1.00 3.02 N ATOM 0 H ARG A 130 7.406 0.379 -2.392 1.00 0.34 H new ATOM 0 HA ARG A 130 4.829 0.553 -3.499 1.00 0.37 H new ATOM 0 HB2 ARG A 130 7.066 -1.468 -3.977 1.00 0.39 H new ATOM 0 HB3 ARG A 130 5.731 -1.161 -5.070 1.00 0.39 H new ATOM 0 HG2 ARG A 130 7.752 0.955 -4.261 1.00 0.45 H new ATOM 0 HG3 ARG A 130 7.920 -0.053 -5.685 1.00 0.45 H new ATOM 0 HD2 ARG A 130 5.654 0.771 -6.454 1.00 0.57 H new ATOM 0 HD3 ARG A 130 5.648 1.879 -5.096 1.00 0.57 H new ATOM 0 HE ARG A 130 7.980 2.028 -6.922 1.00 1.41 H new ATOM 0 HH11 ARG A 130 4.950 3.396 -5.727 1.00 1.78 H new ATOM 0 HH12 ARG A 130 5.177 4.932 -6.569 1.00 1.78 H new ATOM 0 HH21 ARG A 130 8.258 4.000 -8.009 1.00 3.02 H new ATOM 0 HH22 ARG A 130 7.042 5.273 -7.855 1.00 3.02 H new ATOM 188 N GLU A 131 5.364 -2.054 -1.623 1.00 0.30 N ATOM 189 CA GLU A 131 4.736 -3.175 -0.937 1.00 0.29 C ATOM 190 C GLU A 131 3.661 -2.644 0.000 1.00 0.28 C ATOM 191 O GLU A 131 2.531 -3.126 0.024 1.00 0.27 O ATOM 192 CB GLU A 131 5.806 -3.943 -0.157 1.00 0.35 C ATOM 193 CG GLU A 131 5.268 -5.024 0.757 1.00 0.35 C ATOM 194 CD GLU A 131 6.372 -5.712 1.528 1.00 1.06 C ATOM 195 OE1 GLU A 131 6.935 -6.700 1.016 1.00 1.09 O ATOM 196 OE2 GLU A 131 6.688 -5.265 2.650 1.00 1.96 O ATOM 0 H GLU A 131 6.310 -1.848 -1.302 1.00 0.30 H new ATOM 0 HA GLU A 131 4.271 -3.851 -1.654 1.00 0.29 H new ATOM 0 HB2 GLU A 131 6.498 -4.397 -0.866 1.00 0.35 H new ATOM 0 HB3 GLU A 131 6.380 -3.234 0.440 1.00 0.35 H new ATOM 0 HG2 GLU A 131 4.555 -4.587 1.456 1.00 0.35 H new ATOM 0 HG3 GLU A 131 4.724 -5.761 0.166 1.00 0.35 H new ATOM 203 N LEU A 132 4.041 -1.625 0.749 1.00 0.30 N ATOM 204 CA LEU A 132 3.130 -0.901 1.620 1.00 0.30 C ATOM 205 C LEU A 132 1.991 -0.311 0.799 1.00 0.27 C ATOM 206 O LEU A 132 0.836 -0.367 1.207 1.00 0.26 O ATOM 207 CB LEU A 132 3.932 0.186 2.365 1.00 0.33 C ATOM 208 CG LEU A 132 3.172 1.087 3.350 1.00 0.33 C ATOM 209 CD1 LEU A 132 2.474 2.221 2.616 1.00 0.29 C ATOM 210 CD2 LEU A 132 2.177 0.281 4.178 1.00 0.36 C ATOM 0 H LEU A 132 4.998 -1.273 0.771 1.00 0.30 H new ATOM 0 HA LEU A 132 2.682 -1.568 2.356 1.00 0.30 H new ATOM 0 HB2 LEU A 132 4.735 -0.307 2.913 1.00 0.33 H new ATOM 0 HB3 LEU A 132 4.401 0.827 1.619 1.00 0.33 H new ATOM 0 HG LEU A 132 3.899 1.523 4.035 1.00 0.33 H new ATOM 0 HD11 LEU A 132 1.942 2.846 3.333 1.00 0.29 H new ATOM 0 HD12 LEU A 132 3.214 2.823 2.089 1.00 0.29 H new ATOM 0 HD13 LEU A 132 1.765 1.808 1.899 1.00 0.29 H new ATOM 0 HD21 LEU A 132 1.654 0.945 4.866 1.00 0.36 H new ATOM 0 HD22 LEU A 132 1.455 -0.197 3.516 1.00 0.36 H new ATOM 0 HD23 LEU A 132 2.710 -0.482 4.745 1.00 0.36 H new ATOM 222 N GLU A 133 2.327 0.227 -0.369 1.00 0.27 N ATOM 223 CA GLU A 133 1.343 0.790 -1.286 1.00 0.27 C ATOM 224 C GLU A 133 0.275 -0.231 -1.637 1.00 0.22 C ATOM 225 O GLU A 133 -0.897 0.107 -1.777 1.00 0.24 O ATOM 226 CB GLU A 133 2.025 1.301 -2.558 1.00 0.32 C ATOM 227 CG GLU A 133 2.813 2.581 -2.350 1.00 0.39 C ATOM 228 CD GLU A 133 3.191 3.251 -3.653 1.00 0.87 C ATOM 229 OE1 GLU A 133 4.227 2.875 -4.240 1.00 1.53 O ATOM 230 OE2 GLU A 133 2.463 4.161 -4.097 1.00 1.00 O ATOM 0 H GLU A 133 3.288 0.285 -0.706 1.00 0.27 H new ATOM 0 HA GLU A 133 0.860 1.629 -0.785 1.00 0.27 H new ATOM 0 HB2 GLU A 133 2.695 0.529 -2.937 1.00 0.32 H new ATOM 0 HB3 GLU A 133 1.268 1.470 -3.324 1.00 0.32 H new ATOM 0 HG2 GLU A 133 2.223 3.272 -1.748 1.00 0.39 H new ATOM 0 HG3 GLU A 133 3.718 2.358 -1.785 1.00 0.39 H new ATOM 237 N ALA A 134 0.683 -1.480 -1.750 1.00 0.22 N ATOM 238 CA ALA A 134 -0.248 -2.562 -2.029 1.00 0.21 C ATOM 239 C ALA A 134 -1.151 -2.803 -0.825 1.00 0.18 C ATOM 240 O ALA A 134 -2.347 -3.057 -0.972 1.00 0.21 O ATOM 241 CB ALA A 134 0.508 -3.831 -2.398 1.00 0.24 C ATOM 0 H ALA A 134 1.655 -1.774 -1.653 1.00 0.22 H new ATOM 0 HA ALA A 134 -0.872 -2.278 -2.877 1.00 0.21 H new ATOM 0 HB1 ALA A 134 -0.203 -4.631 -2.604 1.00 0.24 H new ATOM 0 HB2 ALA A 134 1.115 -3.648 -3.285 1.00 0.24 H new ATOM 0 HB3 ALA A 134 1.154 -4.124 -1.570 1.00 0.24 H new ATOM 247 N GLU A 135 -0.562 -2.690 0.360 1.00 0.17 N ATOM 248 CA GLU A 135 -1.275 -2.899 1.615 1.00 0.19 C ATOM 249 C GLU A 135 -2.360 -1.850 1.821 1.00 0.18 C ATOM 250 O GLU A 135 -3.468 -2.155 2.256 1.00 0.20 O ATOM 251 CB GLU A 135 -0.304 -2.832 2.789 1.00 0.25 C ATOM 252 CG GLU A 135 0.841 -3.821 2.690 1.00 0.34 C ATOM 253 CD GLU A 135 1.660 -3.877 3.959 1.00 1.27 C ATOM 254 OE1 GLU A 135 1.109 -4.288 5.003 1.00 1.45 O ATOM 255 OE2 GLU A 135 2.856 -3.525 3.925 1.00 2.19 O ATOM 0 H GLU A 135 0.423 -2.451 0.478 1.00 0.17 H new ATOM 0 HA GLU A 135 -1.740 -3.884 1.565 1.00 0.19 H new ATOM 0 HB2 GLU A 135 0.104 -1.823 2.855 1.00 0.25 H new ATOM 0 HB3 GLU A 135 -0.852 -3.015 3.713 1.00 0.25 H new ATOM 0 HG2 GLU A 135 0.444 -4.813 2.472 1.00 0.34 H new ATOM 0 HG3 GLU A 135 1.486 -3.545 1.856 1.00 0.34 H new ATOM 262 N VAL A 136 -2.024 -0.607 1.527 1.00 0.18 N ATOM 263 CA VAL A 136 -2.944 0.498 1.735 1.00 0.20 C ATOM 264 C VAL A 136 -3.954 0.599 0.593 1.00 0.14 C ATOM 265 O VAL A 136 -5.146 0.778 0.831 1.00 0.13 O ATOM 266 CB VAL A 136 -2.188 1.838 1.934 1.00 0.27 C ATOM 267 CG1 VAL A 136 -0.958 1.915 1.047 1.00 0.28 C ATOM 268 CG2 VAL A 136 -3.098 3.023 1.665 1.00 0.31 C ATOM 0 H VAL A 136 -1.119 -0.336 1.143 1.00 0.18 H new ATOM 0 HA VAL A 136 -3.497 0.294 2.652 1.00 0.20 H new ATOM 0 HB VAL A 136 -1.864 1.876 2.974 1.00 0.27 H new ATOM 0 HG11 VAL A 136 -0.451 2.866 1.210 1.00 0.28 H new ATOM 0 HG12 VAL A 136 -0.281 1.096 1.291 1.00 0.28 H new ATOM 0 HG13 VAL A 136 -1.258 1.838 0.002 1.00 0.28 H new ATOM 0 HG21 VAL A 136 -2.542 3.949 1.812 1.00 0.31 H new ATOM 0 HG22 VAL A 136 -3.462 2.977 0.638 1.00 0.31 H new ATOM 0 HG23 VAL A 136 -3.944 2.995 2.351 1.00 0.31 H new ATOM 278 N ALA A 137 -3.490 0.452 -0.639 1.00 0.14 N ATOM 279 CA ALA A 137 -4.369 0.538 -1.805 1.00 0.16 C ATOM 280 C ALA A 137 -5.452 -0.540 -1.790 1.00 0.16 C ATOM 281 O ALA A 137 -6.539 -0.339 -2.335 1.00 0.21 O ATOM 282 CB ALA A 137 -3.565 0.460 -3.089 1.00 0.23 C ATOM 0 H ALA A 137 -2.511 0.273 -0.861 1.00 0.14 H new ATOM 0 HA ALA A 137 -4.870 1.505 -1.758 1.00 0.16 H new ATOM 0 HB1 ALA A 137 -4.238 0.526 -3.944 1.00 0.23 H new ATOM 0 HB2 ALA A 137 -2.853 1.285 -3.123 1.00 0.23 H new ATOM 0 HB3 ALA A 137 -3.026 -0.487 -3.124 1.00 0.23 H new ATOM 288 N GLU A 138 -5.183 -1.666 -1.137 1.00 0.14 N ATOM 289 CA GLU A 138 -6.165 -2.745 -1.075 1.00 0.20 C ATOM 290 C GLU A 138 -7.134 -2.455 0.051 1.00 0.19 C ATOM 291 O GLU A 138 -8.227 -3.012 0.128 1.00 0.26 O ATOM 292 CB GLU A 138 -5.502 -4.104 -0.840 1.00 0.26 C ATOM 293 CG GLU A 138 -4.908 -4.266 0.551 1.00 0.28 C ATOM 294 CD GLU A 138 -4.547 -5.700 0.861 1.00 0.37 C ATOM 295 OE1 GLU A 138 -5.423 -6.443 1.348 1.00 0.48 O ATOM 296 OE2 GLU A 138 -3.390 -6.097 0.621 1.00 0.64 O ATOM 0 H GLU A 138 -4.307 -1.855 -0.650 1.00 0.14 H new ATOM 0 HA GLU A 138 -6.686 -2.792 -2.031 1.00 0.20 H new ATOM 0 HB2 GLU A 138 -6.239 -4.890 -1.004 1.00 0.26 H new ATOM 0 HB3 GLU A 138 -4.714 -4.246 -1.580 1.00 0.26 H new ATOM 0 HG2 GLU A 138 -4.017 -3.643 0.637 1.00 0.28 H new ATOM 0 HG3 GLU A 138 -5.622 -3.906 1.292 1.00 0.28 H new ATOM 303 N LEU A 139 -6.708 -1.560 0.915 1.00 0.15 N ATOM 304 CA LEU A 139 -7.470 -1.188 2.077 1.00 0.18 C ATOM 305 C LEU A 139 -8.534 -0.167 1.682 1.00 0.16 C ATOM 306 O LEU A 139 -9.620 -0.130 2.258 1.00 0.20 O ATOM 307 CB LEU A 139 -6.516 -0.619 3.125 1.00 0.21 C ATOM 308 CG LEU A 139 -6.862 -0.926 4.581 1.00 0.30 C ATOM 309 CD1 LEU A 139 -8.275 -0.475 4.917 1.00 0.33 C ATOM 310 CD2 LEU A 139 -6.689 -2.414 4.845 1.00 0.34 C ATOM 0 H LEU A 139 -5.818 -1.070 0.827 1.00 0.15 H new ATOM 0 HA LEU A 139 -7.977 -2.056 2.499 1.00 0.18 H new ATOM 0 HB2 LEU A 139 -5.515 -1.000 2.922 1.00 0.21 H new ATOM 0 HB3 LEU A 139 -6.476 0.463 3.002 1.00 0.21 H new ATOM 0 HG LEU A 139 -6.182 -0.371 5.226 1.00 0.30 H new ATOM 0 HD11 LEU A 139 -8.493 -0.707 5.960 1.00 0.33 H new ATOM 0 HD12 LEU A 139 -8.361 0.600 4.758 1.00 0.33 H new ATOM 0 HD13 LEU A 139 -8.985 -0.995 4.274 1.00 0.33 H new ATOM 0 HD21 LEU A 139 -6.936 -2.630 5.884 1.00 0.34 H new ATOM 0 HD22 LEU A 139 -7.351 -2.979 4.189 1.00 0.34 H new ATOM 0 HD23 LEU A 139 -5.655 -2.700 4.651 1.00 0.34 H new ATOM 322 N ARG A 140 -8.230 0.639 0.667 1.00 0.13 N ATOM 323 CA ARG A 140 -9.187 1.620 0.158 1.00 0.14 C ATOM 324 C ARG A 140 -10.402 0.880 -0.370 1.00 0.16 C ATOM 325 O ARG A 140 -11.531 1.362 -0.307 1.00 0.18 O ATOM 326 CB ARG A 140 -8.589 2.448 -0.989 1.00 0.16 C ATOM 327 CG ARG A 140 -7.082 2.618 -0.936 1.00 0.18 C ATOM 328 CD ARG A 140 -6.636 3.295 0.339 1.00 0.20 C ATOM 329 NE ARG A 140 -7.054 4.691 0.394 1.00 0.28 N ATOM 330 CZ ARG A 140 -6.941 5.465 1.470 1.00 0.33 C ATOM 331 NH1 ARG A 140 -6.440 4.979 2.599 1.00 0.33 N ATOM 332 NH2 ARG A 140 -7.331 6.732 1.411 1.00 0.43 N ATOM 0 H ARG A 140 -7.333 0.633 0.182 1.00 0.13 H new ATOM 0 HA ARG A 140 -9.452 2.295 0.972 1.00 0.14 H new ATOM 0 HB2 ARG A 140 -8.854 1.976 -1.935 1.00 0.16 H new ATOM 0 HB3 ARG A 140 -9.052 3.435 -0.985 1.00 0.16 H new ATOM 0 HG2 ARG A 140 -6.604 1.642 -1.015 1.00 0.18 H new ATOM 0 HG3 ARG A 140 -6.752 3.205 -1.793 1.00 0.18 H new ATOM 0 HD2 ARG A 140 -7.046 2.760 1.196 1.00 0.20 H new ATOM 0 HD3 ARG A 140 -5.550 3.239 0.418 1.00 0.20 H new ATOM 0 HE ARG A 140 -7.459 5.101 -0.447 1.00 0.28 H new ATOM 0 HH11 ARG A 140 -6.138 4.006 2.646 1.00 0.33 H new ATOM 0 HH12 ARG A 140 -6.357 5.579 3.420 1.00 0.33 H new ATOM 0 HH21 ARG A 140 -7.715 7.108 0.544 1.00 0.43 H new ATOM 0 HH22 ARG A 140 -7.247 7.330 2.233 1.00 0.43 H new ATOM 346 N ARG A 141 -10.127 -0.311 -0.876 1.00 0.18 N ATOM 347 CA ARG A 141 -11.146 -1.196 -1.424 1.00 0.24 C ATOM 348 C ARG A 141 -12.117 -1.637 -0.336 1.00 0.26 C ATOM 349 O ARG A 141 -13.283 -1.913 -0.597 1.00 0.32 O ATOM 350 CB ARG A 141 -10.484 -2.427 -2.044 1.00 0.30 C ATOM 351 CG ARG A 141 -9.453 -2.097 -3.108 1.00 0.35 C ATOM 352 CD ARG A 141 -10.084 -1.429 -4.317 1.00 1.03 C ATOM 353 NE ARG A 141 -9.094 -1.104 -5.342 1.00 1.09 N ATOM 354 CZ ARG A 141 -9.401 -0.593 -6.534 1.00 1.95 C ATOM 355 NH1 ARG A 141 -10.668 -0.355 -6.852 1.00 2.86 N ATOM 356 NH2 ARG A 141 -8.443 -0.324 -7.411 1.00 1.95 N ATOM 0 H ARG A 141 -9.183 -0.695 -0.919 1.00 0.18 H new ATOM 0 HA ARG A 141 -11.699 -0.652 -2.189 1.00 0.24 H new ATOM 0 HB2 ARG A 141 -10.005 -3.007 -1.255 1.00 0.30 H new ATOM 0 HB3 ARG A 141 -11.255 -3.061 -2.482 1.00 0.30 H new ATOM 0 HG2 ARG A 141 -8.692 -1.440 -2.686 1.00 0.35 H new ATOM 0 HG3 ARG A 141 -8.948 -3.011 -3.420 1.00 0.35 H new ATOM 0 HD2 ARG A 141 -10.842 -2.088 -4.741 1.00 1.03 H new ATOM 0 HD3 ARG A 141 -10.593 -0.518 -4.003 1.00 1.03 H new ATOM 0 HE ARG A 141 -8.111 -1.278 -5.133 1.00 1.09 H new ATOM 0 HH11 ARG A 141 -11.409 -0.563 -6.183 1.00 2.86 H new ATOM 0 HH12 ARG A 141 -10.900 0.036 -7.765 1.00 2.86 H new ATOM 0 HH21 ARG A 141 -7.468 -0.508 -7.174 1.00 1.95 H new ATOM 0 HH22 ARG A 141 -8.681 0.067 -8.322 1.00 1.95 H new ATOM 370 N GLN A 142 -11.616 -1.717 0.882 1.00 0.25 N ATOM 371 CA GLN A 142 -12.430 -2.104 2.024 1.00 0.29 C ATOM 372 C GLN A 142 -13.145 -0.887 2.590 1.00 0.26 C ATOM 373 O GLN A 142 -14.227 -0.990 3.166 1.00 0.34 O ATOM 374 CB GLN A 142 -11.542 -2.753 3.080 1.00 0.34 C ATOM 375 CG GLN A 142 -10.748 -3.917 2.524 1.00 0.39 C ATOM 376 CD GLN A 142 -9.584 -4.315 3.397 1.00 0.43 C ATOM 377 OE1 GLN A 142 -9.631 -4.198 4.623 1.00 0.47 O ATOM 378 NE2 GLN A 142 -8.522 -4.775 2.764 1.00 0.43 N ATOM 0 H GLN A 142 -10.642 -1.518 1.109 1.00 0.25 H new ATOM 0 HA GLN A 142 -13.185 -2.824 1.709 1.00 0.29 H new ATOM 0 HB2 GLN A 142 -10.857 -2.008 3.484 1.00 0.34 H new ATOM 0 HB3 GLN A 142 -12.160 -3.100 3.908 1.00 0.34 H new ATOM 0 HG2 GLN A 142 -11.410 -4.774 2.400 1.00 0.39 H new ATOM 0 HG3 GLN A 142 -10.377 -3.655 1.533 1.00 0.39 H new ATOM 0 HE21 GLN A 142 -8.529 -4.854 1.747 1.00 0.43 H new ATOM 0 HE22 GLN A 142 -7.694 -5.051 3.291 1.00 0.43 H new