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= -1.14 X(o=-1.1,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 148 N VAL A 129 8.102 0.450 -0.133 1.00 0.28 N ATOM 149 CA VAL A 129 6.955 1.291 -0.446 1.00 0.35 C ATOM 150 C VAL A 129 5.972 0.597 -1.392 1.00 0.36 C ATOM 151 O VAL A 129 4.777 0.600 -1.147 1.00 0.40 O ATOM 152 CB VAL A 129 7.401 2.637 -1.057 1.00 0.39 C ATOM 153 CG1 VAL A 129 8.326 2.410 -2.237 1.00 0.35 C ATOM 154 CG2 VAL A 129 6.197 3.465 -1.477 1.00 0.47 C ATOM 0 HA VAL A 129 6.442 1.479 0.497 1.00 0.35 H new ATOM 0 HB VAL A 129 7.947 3.190 -0.293 1.00 0.39 H new ATOM 0 HG11 VAL A 129 8.628 3.371 -2.653 1.00 0.35 H new ATOM 0 HG12 VAL A 129 9.209 1.863 -1.907 1.00 0.35 H new ATOM 0 HG13 VAL A 129 7.806 1.832 -3.001 1.00 0.35 H new ATOM 0 HG21 VAL A 129 6.536 4.409 -1.905 1.00 0.47 H new ATOM 0 HG22 VAL A 129 5.620 2.916 -2.221 1.00 0.47 H new ATOM 0 HG23 VAL A 129 5.571 3.665 -0.607 1.00 0.47 H new ATOM 164 N ARG A 130 6.491 -0.029 -2.442 1.00 0.34 N ATOM 165 CA ARG A 130 5.663 -0.677 -3.454 1.00 0.37 C ATOM 166 C ARG A 130 4.753 -1.750 -2.851 1.00 0.34 C ATOM 167 O ARG A 130 3.618 -1.934 -3.295 1.00 0.36 O ATOM 168 CB ARG A 130 6.567 -1.283 -4.520 1.00 0.39 C ATOM 169 CG ARG A 130 7.530 -0.277 -5.122 1.00 0.45 C ATOM 170 CD ARG A 130 6.795 0.858 -5.812 1.00 0.57 C ATOM 171 NE ARG A 130 7.709 1.897 -6.279 1.00 1.41 N ATOM 172 CZ ARG A 130 7.476 3.203 -6.155 1.00 2.02 C ATOM 173 NH1 ARG A 130 6.365 3.636 -5.574 1.00 1.78 N ATOM 174 NH2 ARG A 130 8.360 4.078 -6.611 1.00 3.02 N ATOM 0 H ARG A 130 7.493 -0.102 -2.616 1.00 0.34 H new ATOM 0 HA ARG A 130 5.012 0.075 -3.900 1.00 0.37 H new ATOM 0 HB2 ARG A 130 7.135 -2.105 -4.083 1.00 0.39 H new ATOM 0 HB3 ARG A 130 5.951 -1.707 -5.313 1.00 0.39 H new ATOM 0 HG2 ARG A 130 8.171 0.127 -4.339 1.00 0.45 H new ATOM 0 HG3 ARG A 130 8.180 -0.779 -5.839 1.00 0.45 H new ATOM 0 HD2 ARG A 130 6.231 0.464 -6.658 1.00 0.57 H new ATOM 0 HD3 ARG A 130 6.072 1.294 -5.123 1.00 0.57 H new ATOM 0 HE ARG A 130 8.578 1.605 -6.727 1.00 1.41 H new ATOM 0 HH11 ARG A 130 5.682 2.968 -5.218 1.00 1.78 H new ATOM 0 HH12 ARG A 130 6.194 4.637 -5.483 1.00 1.78 H new ATOM 0 HH21 ARG A 130 9.218 3.752 -7.056 1.00 3.02 H new ATOM 0 HH22 ARG A 130 8.183 5.078 -6.517 1.00 3.02 H new ATOM 188 N GLU A 131 5.241 -2.432 -1.824 1.00 0.30 N ATOM 189 CA GLU A 131 4.461 -3.472 -1.163 1.00 0.29 C ATOM 190 C GLU A 131 3.483 -2.830 -0.193 1.00 0.28 C ATOM 191 O GLU A 131 2.327 -3.243 -0.074 1.00 0.27 O ATOM 192 CB GLU A 131 5.382 -4.448 -0.425 1.00 0.35 C ATOM 193 CG GLU A 131 4.633 -5.452 0.434 1.00 0.35 C ATOM 194 CD GLU A 131 5.528 -6.540 0.986 1.00 1.06 C ATOM 195 OE1 GLU A 131 5.660 -7.595 0.334 1.00 1.09 O ATOM 196 OE2 GLU A 131 6.109 -6.346 2.075 1.00 1.96 O ATOM 0 H GLU A 131 6.171 -2.285 -1.431 1.00 0.30 H new ATOM 0 HA GLU A 131 3.906 -4.033 -1.914 1.00 0.29 H new ATOM 0 HB2 GLU A 131 5.988 -4.986 -1.154 1.00 0.35 H new ATOM 0 HB3 GLU A 131 6.068 -3.882 0.205 1.00 0.35 H new ATOM 0 HG2 GLU A 131 4.154 -4.928 1.261 1.00 0.35 H new ATOM 0 HG3 GLU A 131 3.839 -5.907 -0.158 1.00 0.35 H new ATOM 203 N LEU A 132 3.968 -1.800 0.479 1.00 0.30 N ATOM 204 CA LEU A 132 3.160 -1.001 1.390 1.00 0.30 C ATOM 205 C LEU A 132 2.005 -0.370 0.626 1.00 0.27 C ATOM 206 O LEU A 132 0.883 -0.332 1.116 1.00 0.26 O ATOM 207 CB LEU A 132 4.059 0.060 2.054 1.00 0.33 C ATOM 208 CG LEU A 132 3.418 0.966 3.118 1.00 0.33 C ATOM 209 CD1 LEU A 132 2.666 2.118 2.472 1.00 0.29 C ATOM 210 CD2 LEU A 132 2.496 0.169 4.029 1.00 0.36 C ATOM 0 H LEU A 132 4.938 -1.491 0.409 1.00 0.30 H new ATOM 0 HA LEU A 132 2.733 -1.626 2.175 1.00 0.30 H new ATOM 0 HB2 LEU A 132 4.903 -0.454 2.514 1.00 0.33 H new ATOM 0 HB3 LEU A 132 4.464 0.698 1.268 1.00 0.33 H new ATOM 0 HG LEU A 132 4.221 1.383 3.726 1.00 0.33 H new ATOM 0 HD11 LEU A 132 2.222 2.743 3.247 1.00 0.29 H new ATOM 0 HD12 LEU A 132 3.357 2.714 1.876 1.00 0.29 H new ATOM 0 HD13 LEU A 132 1.879 1.724 1.829 1.00 0.29 H new ATOM 0 HD21 LEU A 132 2.056 0.834 4.772 1.00 0.36 H new ATOM 0 HD22 LEU A 132 1.704 -0.287 3.436 1.00 0.36 H new ATOM 0 HD23 LEU A 132 3.067 -0.611 4.533 1.00 0.36 H new ATOM 222 N GLU A 133 2.288 0.092 -0.584 1.00 0.27 N ATOM 223 CA GLU A 133 1.275 0.672 -1.451 1.00 0.27 C ATOM 224 C GLU A 133 0.144 -0.305 -1.694 1.00 0.22 C ATOM 225 O GLU A 133 -1.024 0.064 -1.676 1.00 0.24 O ATOM 226 CB GLU A 133 1.889 1.092 -2.776 1.00 0.32 C ATOM 227 CG GLU A 133 2.827 2.280 -2.655 1.00 0.39 C ATOM 228 CD GLU A 133 3.253 2.835 -3.994 1.00 0.87 C ATOM 229 OE1 GLU A 133 4.260 2.356 -4.551 1.00 1.53 O ATOM 230 OE2 GLU A 133 2.578 3.758 -4.498 1.00 1.00 O ATOM 0 H GLU A 133 3.223 0.075 -0.990 1.00 0.27 H new ATOM 0 HA GLU A 133 0.870 1.552 -0.951 1.00 0.27 H new ATOM 0 HB2 GLU A 133 2.435 0.249 -3.199 1.00 0.32 H new ATOM 0 HB3 GLU A 133 1.091 1.338 -3.476 1.00 0.32 H new ATOM 0 HG2 GLU A 133 2.336 3.066 -2.082 1.00 0.39 H new ATOM 0 HG3 GLU A 133 3.712 1.981 -2.094 1.00 0.39 H new ATOM 237 N ALA A 134 0.506 -1.549 -1.910 1.00 0.22 N ATOM 238 CA ALA A 134 -0.476 -2.613 -2.064 1.00 0.21 C ATOM 239 C ALA A 134 -1.280 -2.785 -0.780 1.00 0.18 C ATOM 240 O ALA A 134 -2.491 -2.988 -0.817 1.00 0.21 O ATOM 241 CB ALA A 134 0.207 -3.917 -2.443 1.00 0.24 C ATOM 0 H ALA A 134 1.476 -1.856 -1.984 1.00 0.22 H new ATOM 0 HA ALA A 134 -1.161 -2.338 -2.866 1.00 0.21 H new ATOM 0 HB1 ALA A 134 -0.542 -4.701 -2.554 1.00 0.24 H new ATOM 0 HB2 ALA A 134 0.740 -3.788 -3.385 1.00 0.24 H new ATOM 0 HB3 ALA A 134 0.914 -4.198 -1.662 1.00 0.24 H new ATOM 247 N GLU A 135 -0.590 -2.671 0.353 1.00 0.17 N ATOM 248 CA GLU A 135 -1.217 -2.803 1.666 1.00 0.19 C ATOM 249 C GLU A 135 -2.276 -1.730 1.884 1.00 0.18 C ATOM 250 O GLU A 135 -3.342 -1.993 2.435 1.00 0.20 O ATOM 251 CB GLU A 135 -0.170 -2.702 2.770 1.00 0.25 C ATOM 252 CG GLU A 135 0.882 -3.791 2.708 1.00 0.34 C ATOM 253 CD GLU A 135 1.748 -3.840 3.947 1.00 1.27 C ATOM 254 OE1 GLU A 135 1.211 -4.081 5.046 1.00 1.45 O ATOM 255 OE2 GLU A 135 2.971 -3.621 3.825 1.00 2.19 O ATOM 0 H GLU A 135 0.412 -2.486 0.387 1.00 0.17 H new ATOM 0 HA GLU A 135 -1.695 -3.782 1.702 1.00 0.19 H new ATOM 0 HB2 GLU A 135 0.320 -1.730 2.707 1.00 0.25 H new ATOM 0 HB3 GLU A 135 -0.669 -2.745 3.738 1.00 0.25 H new ATOM 0 HG2 GLU A 135 0.392 -4.756 2.574 1.00 0.34 H new ATOM 0 HG3 GLU A 135 1.514 -3.630 1.835 1.00 0.34 H new ATOM 262 N VAL A 136 -1.968 -0.517 1.460 1.00 0.18 N ATOM 263 CA VAL A 136 -2.887 0.598 1.621 1.00 0.20 C ATOM 264 C VAL A 136 -3.945 0.601 0.519 1.00 0.14 C ATOM 265 O VAL A 136 -5.122 0.818 0.787 1.00 0.13 O ATOM 266 CB VAL A 136 -2.142 1.962 1.682 1.00 0.27 C ATOM 267 CG1 VAL A 136 -0.894 1.951 0.822 1.00 0.28 C ATOM 268 CG2 VAL A 136 -3.052 3.105 1.260 1.00 0.31 C ATOM 0 H VAL A 136 -1.089 -0.278 1.001 1.00 0.18 H new ATOM 0 HA VAL A 136 -3.392 0.463 2.578 1.00 0.20 H new ATOM 0 HB VAL A 136 -1.844 2.118 2.719 1.00 0.27 H new ATOM 0 HG11 VAL A 136 -0.398 2.919 0.888 1.00 0.28 H new ATOM 0 HG12 VAL A 136 -0.217 1.172 1.173 1.00 0.28 H new ATOM 0 HG13 VAL A 136 -1.168 1.754 -0.214 1.00 0.28 H new ATOM 0 HG21 VAL A 136 -2.503 4.045 1.313 1.00 0.31 H new ATOM 0 HG22 VAL A 136 -3.393 2.941 0.238 1.00 0.31 H new ATOM 0 HG23 VAL A 136 -3.913 3.149 1.927 1.00 0.31 H new ATOM 278 N ALA A 137 -3.534 0.331 -0.709 1.00 0.14 N ATOM 279 CA ALA A 137 -4.458 0.317 -1.839 1.00 0.16 C ATOM 280 C ALA A 137 -5.542 -0.749 -1.680 1.00 0.16 C ATOM 281 O ALA A 137 -6.655 -0.586 -2.179 1.00 0.21 O ATOM 282 CB ALA A 137 -3.705 0.119 -3.141 1.00 0.23 C ATOM 0 H ALA A 137 -2.567 0.118 -0.952 1.00 0.14 H new ATOM 0 HA ALA A 137 -4.956 1.286 -1.863 1.00 0.16 H new ATOM 0 HB1 ALA A 137 -4.411 0.111 -3.972 1.00 0.23 H new ATOM 0 HB2 ALA A 137 -2.993 0.933 -3.277 1.00 0.23 H new ATOM 0 HB3 ALA A 137 -3.170 -0.830 -3.111 1.00 0.23 H new ATOM 288 N GLU A 138 -5.239 -1.818 -0.948 1.00 0.14 N ATOM 289 CA GLU A 138 -6.217 -2.884 -0.742 1.00 0.20 C ATOM 290 C GLU A 138 -7.160 -2.471 0.365 1.00 0.19 C ATOM 291 O GLU A 138 -8.255 -3.009 0.525 1.00 0.26 O ATOM 292 CB GLU A 138 -5.548 -4.215 -0.380 1.00 0.26 C ATOM 293 CG GLU A 138 -4.880 -4.227 0.988 1.00 0.28 C ATOM 294 CD GLU A 138 -4.412 -5.610 1.389 1.00 0.37 C ATOM 295 OE1 GLU A 138 -5.089 -6.255 2.217 1.00 0.48 O ATOM 296 OE2 GLU A 138 -3.371 -6.064 0.873 1.00 0.64 O ATOM 0 H GLU A 138 -4.338 -1.969 -0.494 1.00 0.14 H new ATOM 0 HA GLU A 138 -6.760 -3.036 -1.675 1.00 0.20 H new ATOM 0 HB2 GLU A 138 -6.297 -5.006 -0.413 1.00 0.26 H new ATOM 0 HB3 GLU A 138 -4.802 -4.451 -1.138 1.00 0.26 H new ATOM 0 HG2 GLU A 138 -4.029 -3.546 0.980 1.00 0.28 H new ATOM 0 HG3 GLU A 138 -5.580 -3.853 1.735 1.00 0.28 H new ATOM 303 N LEU A 139 -6.716 -1.487 1.115 1.00 0.15 N ATOM 304 CA LEU A 139 -7.447 -0.989 2.247 1.00 0.18 C ATOM 305 C LEU A 139 -8.513 -0.002 1.779 1.00 0.16 C ATOM 306 O LEU A 139 -9.588 0.088 2.368 1.00 0.20 O ATOM 307 CB LEU A 139 -6.460 -0.331 3.209 1.00 0.21 C ATOM 308 CG LEU A 139 -6.775 -0.479 4.698 1.00 0.30 C ATOM 309 CD1 LEU A 139 -8.140 0.099 5.034 1.00 0.33 C ATOM 310 CD2 LEU A 139 -6.700 -1.945 5.092 1.00 0.34 C ATOM 0 H LEU A 139 -5.830 -1.010 0.951 1.00 0.15 H new ATOM 0 HA LEU A 139 -7.955 -1.803 2.764 1.00 0.18 H new ATOM 0 HB2 LEU A 139 -5.470 -0.748 3.024 1.00 0.21 H new ATOM 0 HB3 LEU A 139 -6.407 0.732 2.973 1.00 0.21 H new ATOM 0 HG LEU A 139 -6.034 0.083 5.267 1.00 0.30 H new ATOM 0 HD11 LEU A 139 -8.334 -0.022 6.100 1.00 0.33 H new ATOM 0 HD12 LEU A 139 -8.159 1.159 4.780 1.00 0.33 H new ATOM 0 HD13 LEU A 139 -8.907 -0.425 4.464 1.00 0.33 H new ATOM 0 HD21 LEU A 139 -6.925 -2.048 6.154 1.00 0.34 H new ATOM 0 HD22 LEU A 139 -7.424 -2.516 4.510 1.00 0.34 H new ATOM 0 HD23 LEU A 139 -5.697 -2.324 4.895 1.00 0.34 H new ATOM 322 N ARG A 140 -8.226 0.717 0.695 1.00 0.13 N ATOM 323 CA ARG A 140 -9.199 1.649 0.129 1.00 0.14 C ATOM 324 C ARG A 140 -10.415 0.863 -0.331 1.00 0.16 C ATOM 325 O ARG A 140 -11.550 1.329 -0.255 1.00 0.18 O ATOM 326 CB ARG A 140 -8.634 2.421 -1.074 1.00 0.16 C ATOM 327 CG ARG A 140 -7.124 2.600 -1.081 1.00 0.18 C ATOM 328 CD ARG A 140 -6.608 3.239 0.193 1.00 0.20 C ATOM 329 NE ARG A 140 -7.139 4.581 0.409 1.00 0.28 N ATOM 330 CZ ARG A 140 -6.851 5.329 1.470 1.00 0.33 C ATOM 331 NH1 ARG A 140 -6.054 4.860 2.423 1.00 0.33 N ATOM 332 NH2 ARG A 140 -7.369 6.540 1.588 1.00 0.43 N ATOM 0 H ARG A 140 -7.338 0.673 0.196 1.00 0.13 H new ATOM 0 HA ARG A 140 -9.457 2.372 0.903 1.00 0.14 H new ATOM 0 HB2 ARG A 140 -8.926 1.902 -1.987 1.00 0.16 H new ATOM 0 HB3 ARG A 140 -9.100 3.406 -1.104 1.00 0.16 H new ATOM 0 HG2 ARG A 140 -6.647 1.629 -1.215 1.00 0.18 H new ATOM 0 HG3 ARG A 140 -6.839 3.216 -1.934 1.00 0.18 H new ATOM 0 HD2 ARG A 140 -6.871 2.608 1.042 1.00 0.20 H new ATOM 0 HD3 ARG A 140 -5.520 3.286 0.155 1.00 0.20 H new ATOM 0 HE ARG A 140 -7.768 4.968 -0.295 1.00 0.28 H new ATOM 0 HH11 ARG A 140 -5.660 3.923 2.343 1.00 0.33 H new ATOM 0 HH12 ARG A 140 -5.836 5.437 3.235 1.00 0.33 H new ATOM 0 HH21 ARG A 140 -7.990 6.902 0.865 1.00 0.43 H new ATOM 0 HH22 ARG A 140 -7.147 7.112 2.403 1.00 0.43 H new ATOM 346 N ARG A 141 -10.142 -0.347 -0.797 1.00 0.18 N ATOM 347 CA ARG A 141 -11.172 -1.278 -1.235 1.00 0.24 C ATOM 348 C ARG A 141 -12.125 -1.605 -0.091 1.00 0.26 C ATOM 349 O ARG A 141 -13.309 -1.856 -0.302 1.00 0.32 O ATOM 350 CB ARG A 141 -10.509 -2.552 -1.740 1.00 0.30 C ATOM 351 CG ARG A 141 -9.429 -2.280 -2.768 1.00 0.35 C ATOM 352 CD ARG A 141 -8.738 -3.552 -3.198 1.00 1.03 C ATOM 353 NE ARG A 141 -7.568 -3.274 -4.029 1.00 1.09 N ATOM 354 CZ ARG A 141 -6.544 -4.111 -4.184 1.00 1.95 C ATOM 355 NH1 ARG A 141 -6.563 -5.306 -3.608 1.00 2.86 N ATOM 356 NH2 ARG A 141 -5.502 -3.754 -4.924 1.00 1.95 N ATOM 0 H ARG A 141 -9.194 -0.713 -0.882 1.00 0.18 H new ATOM 0 HA ARG A 141 -11.749 -0.819 -2.037 1.00 0.24 H new ATOM 0 HB2 ARG A 141 -10.076 -3.090 -0.897 1.00 0.30 H new ATOM 0 HB3 ARG A 141 -11.266 -3.202 -2.178 1.00 0.30 H new ATOM 0 HG2 ARG A 141 -9.869 -1.792 -3.638 1.00 0.35 H new ATOM 0 HG3 ARG A 141 -8.695 -1.589 -2.352 1.00 0.35 H new ATOM 0 HD2 ARG A 141 -8.433 -4.117 -2.317 1.00 1.03 H new ATOM 0 HD3 ARG A 141 -9.438 -4.178 -3.752 1.00 1.03 H new ATOM 0 HE ARG A 141 -7.534 -2.382 -4.522 1.00 1.09 H new ATOM 0 HH11 ARG A 141 -7.365 -5.587 -3.043 1.00 2.86 H new ATOM 0 HH12 ARG A 141 -5.776 -5.943 -3.730 1.00 2.86 H new ATOM 0 HH21 ARG A 141 -5.486 -2.839 -5.374 1.00 1.95 H new ATOM 0 HH22 ARG A 141 -4.717 -4.395 -5.043 1.00 1.95 H new ATOM 370 N GLN A 142 -11.592 -1.593 1.122 1.00 0.25 N ATOM 371 CA GLN A 142 -12.375 -1.875 2.317 1.00 0.29 C ATOM 372 C GLN A 142 -13.103 -0.617 2.773 1.00 0.26 C ATOM 373 O GLN A 142 -14.173 -0.684 3.377 1.00 0.34 O ATOM 374 CB GLN A 142 -11.453 -2.391 3.418 1.00 0.34 C ATOM 375 CG GLN A 142 -10.657 -3.603 2.976 1.00 0.39 C ATOM 376 CD GLN A 142 -9.483 -3.908 3.874 1.00 0.43 C ATOM 377 OE1 GLN A 142 -9.523 -3.679 5.085 1.00 0.47 O ATOM 378 NE2 GLN A 142 -8.420 -4.412 3.273 1.00 0.43 N ATOM 0 H GLN A 142 -10.610 -1.389 1.306 1.00 0.25 H new ATOM 0 HA GLN A 142 -13.119 -2.639 2.092 1.00 0.29 H new ATOM 0 HB2 GLN A 142 -10.768 -1.598 3.717 1.00 0.34 H new ATOM 0 HB3 GLN A 142 -12.046 -2.648 4.296 1.00 0.34 H new ATOM 0 HG2 GLN A 142 -11.317 -4.470 2.945 1.00 0.39 H new ATOM 0 HG3 GLN A 142 -10.296 -3.441 1.960 1.00 0.39 H new ATOM 0 HE21 GLN A 142 -8.436 -4.584 2.268 1.00 0.43 H new ATOM 0 HE22 GLN A 142 -7.583 -4.629 3.814 1.00 0.43 H new