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= -0.231 X(o=-0.23,f=-0.51) USER MOD ----------------------------------------------------------------- ATOM 148 N VAL A 129 8.139 0.701 -0.064 1.00 0.28 N ATOM 149 CA VAL A 129 7.029 1.570 -0.439 1.00 0.35 C ATOM 150 C VAL A 129 6.086 0.886 -1.429 1.00 0.36 C ATOM 151 O VAL A 129 4.876 0.901 -1.244 1.00 0.40 O ATOM 152 CB VAL A 129 7.533 2.907 -1.036 1.00 0.39 C ATOM 153 CG1 VAL A 129 8.519 2.658 -2.161 1.00 0.35 C ATOM 154 CG2 VAL A 129 6.370 3.753 -1.529 1.00 0.47 C ATOM 0 HA VAL A 129 6.475 1.782 0.476 1.00 0.35 H new ATOM 0 HB VAL A 129 8.045 3.455 -0.245 1.00 0.39 H new ATOM 0 HG11 VAL A 129 8.859 3.612 -2.565 1.00 0.35 H new ATOM 0 HG12 VAL A 129 9.374 2.100 -1.779 1.00 0.35 H new ATOM 0 HG13 VAL A 129 8.034 2.083 -2.949 1.00 0.35 H new ATOM 0 HG21 VAL A 129 6.749 4.687 -1.944 1.00 0.47 H new ATOM 0 HG22 VAL A 129 5.825 3.208 -2.300 1.00 0.47 H new ATOM 0 HG23 VAL A 129 5.700 3.971 -0.697 1.00 0.47 H new ATOM 164 N ARG A 130 6.653 0.258 -2.455 1.00 0.34 N ATOM 165 CA ARG A 130 5.873 -0.401 -3.498 1.00 0.37 C ATOM 166 C ARG A 130 4.971 -1.492 -2.921 1.00 0.34 C ATOM 167 O ARG A 130 3.902 -1.774 -3.456 1.00 0.36 O ATOM 168 CB ARG A 130 6.817 -0.998 -4.537 1.00 0.39 C ATOM 169 CG ARG A 130 7.784 0.015 -5.126 1.00 0.45 C ATOM 170 CD ARG A 130 7.075 1.054 -5.976 1.00 0.57 C ATOM 171 NE ARG A 130 7.997 2.072 -6.475 1.00 1.41 N ATOM 172 CZ ARG A 130 7.659 3.024 -7.344 1.00 2.02 C ATOM 173 NH1 ARG A 130 6.423 3.087 -7.816 1.00 1.78 N ATOM 174 NH2 ARG A 130 8.560 3.914 -7.740 1.00 3.02 N ATOM 0 H ARG A 130 7.662 0.192 -2.587 1.00 0.34 H new ATOM 0 HA ARG A 130 5.231 0.345 -3.967 1.00 0.37 H new ATOM 0 HB2 ARG A 130 7.385 -1.807 -4.078 1.00 0.39 H new ATOM 0 HB3 ARG A 130 6.228 -1.438 -5.342 1.00 0.39 H new ATOM 0 HG2 ARG A 130 8.322 0.513 -4.320 1.00 0.45 H new ATOM 0 HG3 ARG A 130 8.527 -0.503 -5.732 1.00 0.45 H new ATOM 0 HD2 ARG A 130 6.587 0.563 -6.818 1.00 0.57 H new ATOM 0 HD3 ARG A 130 6.291 1.531 -5.387 1.00 0.57 H new ATOM 0 HE ARG A 130 8.959 2.053 -6.137 1.00 1.41 H new ATOM 0 HH11 ARG A 130 5.727 2.406 -7.514 1.00 1.78 H new ATOM 0 HH12 ARG A 130 6.168 3.817 -8.481 1.00 1.78 H new ATOM 0 HH21 ARG A 130 9.513 3.870 -7.379 1.00 3.02 H new ATOM 0 HH22 ARG A 130 8.300 4.642 -8.405 1.00 3.02 H new ATOM 188 N GLU A 131 5.397 -2.083 -1.814 1.00 0.30 N ATOM 189 CA GLU A 131 4.627 -3.135 -1.164 1.00 0.29 C ATOM 190 C GLU A 131 3.614 -2.506 -0.224 1.00 0.28 C ATOM 191 O GLU A 131 2.449 -2.896 -0.181 1.00 0.27 O ATOM 192 CB GLU A 131 5.552 -4.075 -0.388 1.00 0.35 C ATOM 193 CG GLU A 131 4.807 -5.131 0.409 1.00 0.35 C ATOM 194 CD GLU A 131 5.734 -6.116 1.090 1.00 1.06 C ATOM 195 OE1 GLU A 131 6.199 -7.063 0.421 1.00 1.09 O ATOM 196 OE2 GLU A 131 6.000 -5.955 2.299 1.00 1.96 O ATOM 0 H GLU A 131 6.273 -1.852 -1.346 1.00 0.30 H new ATOM 0 HA GLU A 131 4.107 -3.718 -1.924 1.00 0.29 H new ATOM 0 HB2 GLU A 131 6.227 -4.568 -1.088 1.00 0.35 H new ATOM 0 HB3 GLU A 131 6.170 -3.487 0.291 1.00 0.35 H new ATOM 0 HG2 GLU A 131 4.188 -4.642 1.161 1.00 0.35 H new ATOM 0 HG3 GLU A 131 4.133 -5.673 -0.255 1.00 0.35 H new ATOM 203 N LEU A 132 4.086 -1.516 0.509 1.00 0.30 N ATOM 204 CA LEU A 132 3.258 -0.742 1.422 1.00 0.30 C ATOM 205 C LEU A 132 2.072 -0.157 0.670 1.00 0.27 C ATOM 206 O LEU A 132 0.945 -0.218 1.147 1.00 0.26 O ATOM 207 CB LEU A 132 4.123 0.353 2.077 1.00 0.33 C ATOM 208 CG LEU A 132 3.456 1.230 3.147 1.00 0.33 C ATOM 209 CD1 LEU A 132 2.683 2.374 2.509 1.00 0.29 C ATOM 210 CD2 LEU A 132 2.547 0.399 4.042 1.00 0.36 C ATOM 0 H LEU A 132 5.062 -1.222 0.489 1.00 0.30 H new ATOM 0 HA LEU A 132 2.861 -1.380 2.211 1.00 0.30 H new ATOM 0 HB2 LEU A 132 4.991 -0.127 2.528 1.00 0.33 H new ATOM 0 HB3 LEU A 132 4.494 1.007 1.288 1.00 0.33 H new ATOM 0 HG LEU A 132 4.244 1.658 3.767 1.00 0.33 H new ATOM 0 HD11 LEU A 132 2.220 2.980 3.288 1.00 0.29 H new ATOM 0 HD12 LEU A 132 3.365 2.993 1.925 1.00 0.29 H new ATOM 0 HD13 LEU A 132 1.909 1.971 1.856 1.00 0.29 H new ATOM 0 HD21 LEU A 132 2.087 1.043 4.791 1.00 0.36 H new ATOM 0 HD22 LEU A 132 1.769 -0.068 3.438 1.00 0.36 H new ATOM 0 HD23 LEU A 132 3.133 -0.374 4.539 1.00 0.36 H new ATOM 222 N GLU A 133 2.342 0.374 -0.521 1.00 0.27 N ATOM 223 CA GLU A 133 1.307 0.912 -1.399 1.00 0.27 C ATOM 224 C GLU A 133 0.185 -0.081 -1.612 1.00 0.22 C ATOM 225 O GLU A 133 -0.992 0.265 -1.543 1.00 0.24 O ATOM 226 CB GLU A 133 1.904 1.266 -2.744 1.00 0.32 C ATOM 227 CG GLU A 133 2.798 2.484 -2.701 1.00 0.39 C ATOM 228 CD GLU A 133 2.068 3.721 -2.233 1.00 0.87 C ATOM 229 OE1 GLU A 133 2.567 4.403 -1.313 1.00 1.53 O ATOM 230 OE2 GLU A 133 0.992 4.026 -2.788 1.00 1.00 O ATOM 0 H GLU A 133 3.285 0.443 -0.904 1.00 0.27 H new ATOM 0 HA GLU A 133 0.900 1.801 -0.918 1.00 0.27 H new ATOM 0 HB2 GLU A 133 2.478 0.416 -3.114 1.00 0.32 H new ATOM 0 HB3 GLU A 133 1.098 1.441 -3.457 1.00 0.32 H new ATOM 0 HG2 GLU A 133 3.640 2.290 -2.036 1.00 0.39 H new ATOM 0 HG3 GLU A 133 3.210 2.663 -3.694 1.00 0.39 H new ATOM 237 N ALA A 134 0.567 -1.313 -1.863 1.00 0.22 N ATOM 238 CA ALA A 134 -0.391 -2.382 -2.107 1.00 0.21 C ATOM 239 C ALA A 134 -1.222 -2.651 -0.856 1.00 0.18 C ATOM 240 O ALA A 134 -2.432 -2.865 -0.931 1.00 0.21 O ATOM 241 CB ALA A 134 0.336 -3.641 -2.549 1.00 0.24 C ATOM 0 H ALA A 134 1.543 -1.607 -1.905 1.00 0.22 H new ATOM 0 HA ALA A 134 -1.068 -2.073 -2.904 1.00 0.21 H new ATOM 0 HB1 ALA A 134 -0.388 -4.435 -2.729 1.00 0.24 H new ATOM 0 HB2 ALA A 134 0.889 -3.439 -3.467 1.00 0.24 H new ATOM 0 HB3 ALA A 134 1.030 -3.953 -1.769 1.00 0.24 H new ATOM 247 N GLU A 135 -0.555 -2.606 0.288 1.00 0.17 N ATOM 248 CA GLU A 135 -1.185 -2.862 1.577 1.00 0.19 C ATOM 249 C GLU A 135 -2.266 -1.833 1.887 1.00 0.18 C ATOM 250 O GLU A 135 -3.320 -2.159 2.433 1.00 0.20 O ATOM 251 CB GLU A 135 -0.134 -2.828 2.668 1.00 0.25 C ATOM 252 CG GLU A 135 1.001 -3.799 2.420 1.00 0.34 C ATOM 253 CD GLU A 135 0.533 -5.228 2.233 1.00 1.27 C ATOM 254 OE1 GLU A 135 0.478 -5.979 3.227 1.00 1.45 O ATOM 255 OE2 GLU A 135 0.197 -5.601 1.091 1.00 2.19 O ATOM 0 H GLU A 135 0.440 -2.391 0.350 1.00 0.17 H new ATOM 0 HA GLU A 135 -1.654 -3.845 1.533 1.00 0.19 H new ATOM 0 HB2 GLU A 135 0.269 -1.818 2.747 1.00 0.25 H new ATOM 0 HB3 GLU A 135 -0.602 -3.060 3.625 1.00 0.25 H new ATOM 0 HG2 GLU A 135 1.552 -3.485 1.534 1.00 0.34 H new ATOM 0 HG3 GLU A 135 1.696 -3.758 3.259 1.00 0.34 H new ATOM 262 N VAL A 136 -1.991 -0.587 1.541 1.00 0.18 N ATOM 263 CA VAL A 136 -2.919 0.503 1.793 1.00 0.20 C ATOM 264 C VAL A 136 -3.976 0.586 0.693 1.00 0.14 C ATOM 265 O VAL A 136 -5.153 0.805 0.967 1.00 0.13 O ATOM 266 CB VAL A 136 -2.178 1.862 1.950 1.00 0.27 C ATOM 267 CG1 VAL A 136 -0.956 1.938 1.045 1.00 0.28 C ATOM 268 CG2 VAL A 136 -3.110 3.025 1.657 1.00 0.31 C ATOM 0 H VAL A 136 -1.126 -0.303 1.081 1.00 0.18 H new ATOM 0 HA VAL A 136 -3.422 0.291 2.736 1.00 0.20 H new ATOM 0 HB VAL A 136 -1.843 1.929 2.985 1.00 0.27 H new ATOM 0 HG11 VAL A 136 -0.462 2.900 1.180 1.00 0.28 H new ATOM 0 HG12 VAL A 136 -0.264 1.136 1.301 1.00 0.28 H new ATOM 0 HG13 VAL A 136 -1.266 1.832 0.005 1.00 0.28 H new ATOM 0 HG21 VAL A 136 -2.568 3.964 1.774 1.00 0.31 H new ATOM 0 HG22 VAL A 136 -3.482 2.945 0.635 1.00 0.31 H new ATOM 0 HG23 VAL A 136 -3.950 3.002 2.351 1.00 0.31 H new ATOM 278 N ALA A 137 -3.563 0.386 -0.548 1.00 0.14 N ATOM 279 CA ALA A 137 -4.479 0.465 -1.681 1.00 0.16 C ATOM 280 C ALA A 137 -5.570 -0.607 -1.620 1.00 0.16 C ATOM 281 O ALA A 137 -6.671 -0.403 -2.131 1.00 0.21 O ATOM 282 CB ALA A 137 -3.717 0.373 -2.988 1.00 0.23 C ATOM 0 H ALA A 137 -2.599 0.167 -0.799 1.00 0.14 H new ATOM 0 HA ALA A 137 -4.976 1.434 -1.626 1.00 0.16 H new ATOM 0 HB1 ALA A 137 -4.416 0.434 -3.822 1.00 0.23 H new ATOM 0 HB2 ALA A 137 -3.004 1.195 -3.052 1.00 0.23 H new ATOM 0 HB3 ALA A 137 -3.182 -0.576 -3.031 1.00 0.23 H new ATOM 288 N GLU A 138 -5.285 -1.727 -0.962 1.00 0.14 N ATOM 289 CA GLU A 138 -6.273 -2.798 -0.850 1.00 0.20 C ATOM 290 C GLU A 138 -7.239 -2.442 0.259 1.00 0.19 C ATOM 291 O GLU A 138 -8.359 -2.941 0.336 1.00 0.26 O ATOM 292 CB GLU A 138 -5.614 -4.145 -0.542 1.00 0.26 C ATOM 293 CG GLU A 138 -5.052 -4.242 0.869 1.00 0.28 C ATOM 294 CD GLU A 138 -4.599 -5.642 1.221 1.00 0.37 C ATOM 295 OE1 GLU A 138 -5.440 -6.561 1.206 1.00 0.48 O ATOM 296 OE2 GLU A 138 -3.401 -5.828 1.514 1.00 0.64 O ATOM 0 H GLU A 138 -4.393 -1.916 -0.505 1.00 0.14 H new ATOM 0 HA GLU A 138 -6.793 -2.896 -1.803 1.00 0.20 H new ATOM 0 HB2 GLU A 138 -6.346 -4.939 -0.688 1.00 0.26 H new ATOM 0 HB3 GLU A 138 -4.810 -4.318 -1.257 1.00 0.26 H new ATOM 0 HG2 GLU A 138 -4.211 -3.556 0.969 1.00 0.28 H new ATOM 0 HG3 GLU A 138 -5.812 -3.920 1.581 1.00 0.28 H new ATOM 303 N LEU A 139 -6.778 -1.548 1.106 1.00 0.15 N ATOM 304 CA LEU A 139 -7.528 -1.112 2.252 1.00 0.18 C ATOM 305 C LEU A 139 -8.575 -0.087 1.821 1.00 0.16 C ATOM 306 O LEU A 139 -9.655 -0.008 2.403 1.00 0.20 O ATOM 307 CB LEU A 139 -6.554 -0.522 3.271 1.00 0.21 C ATOM 308 CG LEU A 139 -6.892 -0.764 4.743 1.00 0.30 C ATOM 309 CD1 LEU A 139 -8.294 -0.276 5.078 1.00 0.33 C ATOM 310 CD2 LEU A 139 -6.738 -2.243 5.068 1.00 0.34 C ATOM 0 H LEU A 139 -5.865 -1.103 1.014 1.00 0.15 H new ATOM 0 HA LEU A 139 -8.054 -1.949 2.710 1.00 0.18 H new ATOM 0 HB2 LEU A 139 -5.563 -0.931 3.075 1.00 0.21 H new ATOM 0 HB3 LEU A 139 -6.494 0.554 3.105 1.00 0.21 H new ATOM 0 HG LEU A 139 -6.196 -0.192 5.357 1.00 0.30 H new ATOM 0 HD11 LEU A 139 -8.502 -0.463 6.131 1.00 0.33 H new ATOM 0 HD12 LEU A 139 -8.364 0.793 4.878 1.00 0.33 H new ATOM 0 HD13 LEU A 139 -9.021 -0.808 4.464 1.00 0.33 H new ATOM 0 HD21 LEU A 139 -6.979 -2.412 6.117 1.00 0.34 H new ATOM 0 HD22 LEU A 139 -7.414 -2.825 4.442 1.00 0.34 H new ATOM 0 HD23 LEU A 139 -5.710 -2.552 4.878 1.00 0.34 H new ATOM 322 N ARG A 140 -8.263 0.675 0.772 1.00 0.13 N ATOM 323 CA ARG A 140 -9.211 1.646 0.226 1.00 0.14 C ATOM 324 C ARG A 140 -10.426 0.905 -0.293 1.00 0.16 C ATOM 325 O ARG A 140 -11.551 1.397 -0.250 1.00 0.18 O ATOM 326 CB ARG A 140 -8.604 2.443 -0.936 1.00 0.16 C ATOM 327 CG ARG A 140 -7.104 2.633 -0.857 1.00 0.18 C ATOM 328 CD ARG A 140 -6.698 3.357 0.404 1.00 0.20 C ATOM 329 NE ARG A 140 -7.157 4.746 0.417 1.00 0.28 N ATOM 330 CZ ARG A 140 -7.049 5.561 1.464 1.00 0.33 C ATOM 331 NH1 ARG A 140 -6.531 5.124 2.606 1.00 0.33 N ATOM 332 NH2 ARG A 140 -7.462 6.818 1.367 1.00 0.43 N ATOM 0 H ARG A 140 -7.367 0.639 0.286 1.00 0.13 H new ATOM 0 HA ARG A 140 -9.476 2.341 1.023 1.00 0.14 H new ATOM 0 HB2 ARG A 140 -8.844 1.936 -1.871 1.00 0.16 H new ATOM 0 HB3 ARG A 140 -9.079 3.423 -0.974 1.00 0.16 H new ATOM 0 HG2 ARG A 140 -6.612 1.661 -0.893 1.00 0.18 H new ATOM 0 HG3 ARG A 140 -6.762 3.196 -1.726 1.00 0.18 H new ATOM 0 HD2 ARG A 140 -7.106 2.833 1.269 1.00 0.20 H new ATOM 0 HD3 ARG A 140 -5.613 3.334 0.500 1.00 0.20 H new ATOM 0 HE ARG A 140 -7.588 5.114 -0.431 1.00 0.28 H new ATOM 0 HH11 ARG A 140 -6.213 4.158 2.685 1.00 0.33 H new ATOM 0 HH12 ARG A 140 -6.451 5.754 3.404 1.00 0.33 H new ATOM 0 HH21 ARG A 140 -7.861 7.158 0.492 1.00 0.43 H new ATOM 0 HH22 ARG A 140 -7.381 7.445 2.168 1.00 0.43 H new ATOM 346 N ARG A 141 -10.160 -0.292 -0.786 1.00 0.18 N ATOM 347 CA ARG A 141 -11.198 -1.178 -1.290 1.00 0.24 C ATOM 348 C ARG A 141 -12.192 -1.501 -0.183 1.00 0.26 C ATOM 349 O ARG A 141 -13.403 -1.476 -0.386 1.00 0.32 O ATOM 350 CB ARG A 141 -10.571 -2.470 -1.819 1.00 0.30 C ATOM 351 CG ARG A 141 -9.505 -2.243 -2.874 1.00 0.35 C ATOM 352 CD ARG A 141 -10.058 -1.524 -4.093 1.00 1.03 C ATOM 353 NE ARG A 141 -9.016 -1.264 -5.081 1.00 1.09 N ATOM 354 CZ ARG A 141 -9.229 -0.686 -6.261 1.00 1.95 C ATOM 355 NH1 ARG A 141 -10.447 -0.267 -6.592 1.00 2.86 N ATOM 356 NH2 ARG A 141 -8.220 -0.516 -7.103 1.00 1.95 N ATOM 0 H ARG A 141 -9.218 -0.678 -0.849 1.00 0.18 H new ATOM 0 HA ARG A 141 -11.724 -0.678 -2.104 1.00 0.24 H new ATOM 0 HB2 ARG A 141 -10.133 -3.019 -0.985 1.00 0.30 H new ATOM 0 HB3 ARG A 141 -11.356 -3.099 -2.238 1.00 0.30 H new ATOM 0 HG2 ARG A 141 -8.690 -1.659 -2.447 1.00 0.35 H new ATOM 0 HG3 ARG A 141 -9.085 -3.202 -3.178 1.00 0.35 H new ATOM 0 HD2 ARG A 141 -10.847 -2.126 -4.545 1.00 1.03 H new ATOM 0 HD3 ARG A 141 -10.512 -0.582 -3.786 1.00 1.03 H new ATOM 0 HE ARG A 141 -8.062 -1.543 -4.852 1.00 1.09 H new ATOM 0 HH11 ARG A 141 -11.223 -0.388 -5.941 1.00 2.86 H new ATOM 0 HH12 ARG A 141 -10.606 0.175 -7.497 1.00 2.86 H new ATOM 0 HH21 ARG A 141 -7.283 -0.828 -6.846 1.00 1.95 H new ATOM 0 HH22 ARG A 141 -8.380 -0.073 -8.008 1.00 1.95 H new ATOM 370 N GLN A 142 -11.655 -1.768 1.000 1.00 0.25 N ATOM 371 CA GLN A 142 -12.458 -2.104 2.168 1.00 0.29 C ATOM 372 C GLN A 142 -13.164 -0.870 2.712 1.00 0.26 C ATOM 373 O GLN A 142 -14.119 -0.969 3.483 1.00 0.34 O ATOM 374 CB GLN A 142 -11.559 -2.699 3.240 1.00 0.34 C ATOM 375 CG GLN A 142 -10.770 -3.888 2.740 1.00 0.39 C ATOM 376 CD GLN A 142 -9.609 -4.238 3.636 1.00 0.43 C ATOM 377 OE1 GLN A 142 -9.659 -4.044 4.852 1.00 0.47 O ATOM 378 NE2 GLN A 142 -8.549 -4.741 3.031 1.00 0.43 N ATOM 0 H GLN A 142 -10.651 -1.758 1.177 1.00 0.25 H new ATOM 0 HA GLN A 142 -13.217 -2.830 1.877 1.00 0.29 H new ATOM 0 HB2 GLN A 142 -10.870 -1.934 3.597 1.00 0.34 H new ATOM 0 HB3 GLN A 142 -12.167 -3.003 4.092 1.00 0.34 H new ATOM 0 HG2 GLN A 142 -11.433 -4.750 2.659 1.00 0.39 H new ATOM 0 HG3 GLN A 142 -10.398 -3.676 1.738 1.00 0.39 H new ATOM 0 HE21 GLN A 142 -8.558 -4.883 2.021 1.00 0.43 H new ATOM 0 HE22 GLN A 142 -7.721 -4.988 3.574 1.00 0.43 H new