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= -0.488 X(o=-0.49,f=-0.66) USER MOD ----------------------------------------------------------------- ATOM 148 N VAL A 129 8.164 0.862 0.543 1.00 0.28 N ATOM 149 CA VAL A 129 7.081 1.817 0.373 1.00 0.35 C ATOM 150 C VAL A 129 5.993 1.263 -0.544 1.00 0.36 C ATOM 151 O VAL A 129 4.821 1.319 -0.212 1.00 0.40 O ATOM 152 CB VAL A 129 7.585 3.173 -0.177 1.00 0.39 C ATOM 153 CG1 VAL A 129 8.356 2.982 -1.468 1.00 0.35 C ATOM 154 CG2 VAL A 129 6.422 4.126 -0.391 1.00 0.47 C ATOM 0 HA VAL A 129 6.658 1.986 1.363 1.00 0.35 H new ATOM 0 HB VAL A 129 8.260 3.607 0.561 1.00 0.39 H new ATOM 0 HG11 VAL A 129 8.699 3.950 -1.834 1.00 0.35 H new ATOM 0 HG12 VAL A 129 9.216 2.337 -1.286 1.00 0.35 H new ATOM 0 HG13 VAL A 129 7.708 2.521 -2.214 1.00 0.35 H new ATOM 0 HG21 VAL A 129 6.795 5.074 -0.778 1.00 0.47 H new ATOM 0 HG22 VAL A 129 5.723 3.692 -1.106 1.00 0.47 H new ATOM 0 HG23 VAL A 129 5.912 4.296 0.557 1.00 0.47 H new ATOM 164 N ARG A 130 6.393 0.704 -1.681 1.00 0.34 N ATOM 165 CA ARG A 130 5.451 0.152 -2.650 1.00 0.37 C ATOM 166 C ARG A 130 4.709 -1.046 -2.071 1.00 0.34 C ATOM 167 O ARG A 130 3.555 -1.299 -2.410 1.00 0.36 O ATOM 168 CB ARG A 130 6.201 -0.270 -3.907 1.00 0.39 C ATOM 169 CG ARG A 130 7.111 0.804 -4.466 1.00 0.45 C ATOM 170 CD ARG A 130 6.338 2.018 -4.941 1.00 0.57 C ATOM 171 NE ARG A 130 7.221 3.055 -5.469 1.00 1.41 N ATOM 172 CZ ARG A 130 6.852 4.322 -5.656 1.00 2.02 C ATOM 173 NH1 ARG A 130 5.649 4.734 -5.267 1.00 1.78 N ATOM 174 NH2 ARG A 130 7.700 5.185 -6.195 1.00 3.02 N ATOM 0 H ARG A 130 7.372 0.621 -1.956 1.00 0.34 H new ATOM 0 HA ARG A 130 4.720 0.922 -2.896 1.00 0.37 H new ATOM 0 HB2 ARG A 130 6.795 -1.156 -3.684 1.00 0.39 H new ATOM 0 HB3 ARG A 130 5.478 -0.555 -4.672 1.00 0.39 H new ATOM 0 HG2 ARG A 130 7.826 1.107 -3.701 1.00 0.45 H new ATOM 0 HG3 ARG A 130 7.687 0.394 -5.296 1.00 0.45 H new ATOM 0 HD2 ARG A 130 5.629 1.718 -5.713 1.00 0.57 H new ATOM 0 HD3 ARG A 130 5.756 2.424 -4.114 1.00 0.57 H new ATOM 0 HE ARG A 130 8.177 2.794 -5.709 1.00 1.41 H new ATOM 0 HH11 ARG A 130 5.005 4.079 -4.824 1.00 1.78 H new ATOM 0 HH12 ARG A 130 5.371 5.705 -5.412 1.00 1.78 H new ATOM 0 HH21 ARG A 130 8.635 4.880 -6.467 1.00 3.02 H new ATOM 0 HH22 ARG A 130 7.418 6.155 -6.338 1.00 3.02 H new ATOM 188 N GLU A 131 5.380 -1.773 -1.188 1.00 0.30 N ATOM 189 CA GLU A 131 4.778 -2.923 -0.528 1.00 0.29 C ATOM 190 C GLU A 131 3.714 -2.421 0.429 1.00 0.28 C ATOM 191 O GLU A 131 2.586 -2.914 0.464 1.00 0.27 O ATOM 192 CB GLU A 131 5.844 -3.713 0.233 1.00 0.35 C ATOM 193 CG GLU A 131 5.339 -5.009 0.842 1.00 0.35 C ATOM 194 CD GLU A 131 4.892 -6.006 -0.205 1.00 1.06 C ATOM 195 OE1 GLU A 131 5.746 -6.491 -0.978 1.00 1.09 O ATOM 196 OE2 GLU A 131 3.685 -6.323 -0.259 1.00 1.96 O ATOM 0 H GLU A 131 6.344 -1.586 -0.912 1.00 0.30 H new ATOM 0 HA GLU A 131 4.330 -3.586 -1.268 1.00 0.29 H new ATOM 0 HB2 GLU A 131 6.667 -3.939 -0.446 1.00 0.35 H new ATOM 0 HB3 GLU A 131 6.249 -3.085 1.026 1.00 0.35 H new ATOM 0 HG2 GLU A 131 6.128 -5.453 1.449 1.00 0.35 H new ATOM 0 HG3 GLU A 131 4.506 -4.792 1.511 1.00 0.35 H new ATOM 203 N LEU A 132 4.104 -1.409 1.184 1.00 0.30 N ATOM 204 CA LEU A 132 3.207 -0.674 2.053 1.00 0.30 C ATOM 205 C LEU A 132 2.048 -0.110 1.237 1.00 0.27 C ATOM 206 O LEU A 132 0.891 -0.255 1.618 1.00 0.26 O ATOM 207 CB LEU A 132 4.017 0.432 2.760 1.00 0.33 C ATOM 208 CG LEU A 132 3.263 1.375 3.708 1.00 0.33 C ATOM 209 CD1 LEU A 132 2.592 2.498 2.935 1.00 0.29 C ATOM 210 CD2 LEU A 132 2.245 0.611 4.544 1.00 0.36 C ATOM 0 H LEU A 132 5.066 -1.071 1.210 1.00 0.30 H new ATOM 0 HA LEU A 132 2.775 -1.325 2.813 1.00 0.30 H new ATOM 0 HB2 LEU A 132 4.814 -0.048 3.328 1.00 0.33 H new ATOM 0 HB3 LEU A 132 4.495 1.040 1.992 1.00 0.33 H new ATOM 0 HG LEU A 132 3.991 1.818 4.387 1.00 0.33 H new ATOM 0 HD11 LEU A 132 2.064 3.153 3.629 1.00 0.29 H new ATOM 0 HD12 LEU A 132 3.347 3.072 2.398 1.00 0.29 H new ATOM 0 HD13 LEU A 132 1.882 2.076 2.223 1.00 0.29 H new ATOM 0 HD21 LEU A 132 1.725 1.303 5.207 1.00 0.36 H new ATOM 0 HD22 LEU A 132 1.523 0.128 3.886 1.00 0.36 H new ATOM 0 HD23 LEU A 132 2.757 -0.145 5.139 1.00 0.36 H new ATOM 222 N GLU A 133 2.371 0.496 0.099 1.00 0.27 N ATOM 223 CA GLU A 133 1.367 1.073 -0.788 1.00 0.27 C ATOM 224 C GLU A 133 0.363 0.032 -1.244 1.00 0.22 C ATOM 225 O GLU A 133 -0.826 0.317 -1.360 1.00 0.24 O ATOM 226 CB GLU A 133 2.024 1.726 -2.002 1.00 0.32 C ATOM 227 CG GLU A 133 2.824 2.966 -1.657 1.00 0.39 C ATOM 228 CD GLU A 133 3.151 3.800 -2.876 1.00 0.87 C ATOM 229 OE1 GLU A 133 3.975 3.363 -3.702 1.00 1.53 O ATOM 230 OE2 GLU A 133 2.572 4.896 -3.023 1.00 1.00 O ATOM 0 H GLU A 133 3.330 0.601 -0.233 1.00 0.27 H new ATOM 0 HA GLU A 133 0.835 1.836 -0.220 1.00 0.27 H new ATOM 0 HB2 GLU A 133 2.680 1.002 -2.485 1.00 0.32 H new ATOM 0 HB3 GLU A 133 1.253 1.990 -2.726 1.00 0.32 H new ATOM 0 HG2 GLU A 133 2.262 3.572 -0.946 1.00 0.39 H new ATOM 0 HG3 GLU A 133 3.750 2.672 -1.163 1.00 0.39 H new ATOM 237 N ALA A 134 0.844 -1.170 -1.491 1.00 0.22 N ATOM 238 CA ALA A 134 -0.024 -2.271 -1.883 1.00 0.21 C ATOM 239 C ALA A 134 -0.943 -2.656 -0.730 1.00 0.18 C ATOM 240 O ALA A 134 -2.117 -2.959 -0.934 1.00 0.21 O ATOM 241 CB ALA A 134 0.803 -3.466 -2.333 1.00 0.24 C ATOM 0 H ALA A 134 1.833 -1.413 -1.428 1.00 0.22 H new ATOM 0 HA ALA A 134 -0.641 -1.947 -2.722 1.00 0.21 H new ATOM 0 HB1 ALA A 134 0.138 -4.280 -2.622 1.00 0.24 H new ATOM 0 HB2 ALA A 134 1.420 -3.181 -3.185 1.00 0.24 H new ATOM 0 HB3 ALA A 134 1.444 -3.794 -1.514 1.00 0.24 H new ATOM 247 N GLU A 135 -0.391 -2.624 0.476 1.00 0.17 N ATOM 248 CA GLU A 135 -1.138 -2.924 1.693 1.00 0.19 C ATOM 249 C GLU A 135 -2.294 -1.952 1.901 1.00 0.18 C ATOM 250 O GLU A 135 -3.403 -2.350 2.259 1.00 0.20 O ATOM 251 CB GLU A 135 -0.207 -2.857 2.890 1.00 0.25 C ATOM 252 CG GLU A 135 0.808 -3.978 2.914 1.00 0.34 C ATOM 253 CD GLU A 135 0.167 -5.337 3.094 1.00 1.27 C ATOM 254 OE1 GLU A 135 0.024 -6.070 2.096 1.00 1.45 O ATOM 255 OE2 GLU A 135 -0.193 -5.678 4.239 1.00 2.19 O ATOM 0 H GLU A 135 0.588 -2.389 0.639 1.00 0.17 H new ATOM 0 HA GLU A 135 -1.553 -3.927 1.590 1.00 0.19 H new ATOM 0 HB2 GLU A 135 0.316 -1.901 2.883 1.00 0.25 H new ATOM 0 HB3 GLU A 135 -0.798 -2.890 3.805 1.00 0.25 H new ATOM 0 HG2 GLU A 135 1.377 -3.969 1.984 1.00 0.34 H new ATOM 0 HG3 GLU A 135 1.517 -3.804 3.723 1.00 0.34 H new ATOM 262 N VAL A 136 -2.025 -0.676 1.672 1.00 0.18 N ATOM 263 CA VAL A 136 -3.010 0.370 1.917 1.00 0.20 C ATOM 264 C VAL A 136 -3.967 0.530 0.734 1.00 0.14 C ATOM 265 O VAL A 136 -5.171 0.669 0.923 1.00 0.13 O ATOM 266 CB VAL A 136 -2.329 1.725 2.262 1.00 0.27 C ATOM 267 CG1 VAL A 136 -1.038 1.909 1.484 1.00 0.28 C ATOM 268 CG2 VAL A 136 -3.264 2.892 1.993 1.00 0.31 C ATOM 0 H VAL A 136 -1.131 -0.338 1.316 1.00 0.18 H new ATOM 0 HA VAL A 136 -3.597 0.060 2.782 1.00 0.20 H new ATOM 0 HB VAL A 136 -2.092 1.704 3.326 1.00 0.27 H new ATOM 0 HG11 VAL A 136 -0.587 2.866 1.748 1.00 0.28 H new ATOM 0 HG12 VAL A 136 -0.347 1.102 1.729 1.00 0.28 H new ATOM 0 HG13 VAL A 136 -1.252 1.891 0.415 1.00 0.28 H new ATOM 0 HG21 VAL A 136 -2.761 3.826 2.243 1.00 0.31 H new ATOM 0 HG22 VAL A 136 -3.542 2.900 0.939 1.00 0.31 H new ATOM 0 HG23 VAL A 136 -4.161 2.788 2.604 1.00 0.31 H new ATOM 278 N ALA A 137 -3.437 0.482 -0.477 1.00 0.14 N ATOM 279 CA ALA A 137 -4.252 0.664 -1.677 1.00 0.16 C ATOM 280 C ALA A 137 -5.327 -0.412 -1.817 1.00 0.16 C ATOM 281 O ALA A 137 -6.367 -0.178 -2.431 1.00 0.21 O ATOM 282 CB ALA A 137 -3.378 0.699 -2.913 1.00 0.23 C ATOM 0 H ALA A 137 -2.447 0.319 -0.660 1.00 0.14 H new ATOM 0 HA ALA A 137 -4.764 1.621 -1.574 1.00 0.16 H new ATOM 0 HB1 ALA A 137 -4.002 0.835 -3.796 1.00 0.23 H new ATOM 0 HB2 ALA A 137 -2.672 1.526 -2.836 1.00 0.23 H new ATOM 0 HB3 ALA A 137 -2.829 -0.239 -2.997 1.00 0.23 H new ATOM 288 N GLU A 138 -5.097 -1.578 -1.226 1.00 0.14 N ATOM 289 CA GLU A 138 -6.081 -2.658 -1.298 1.00 0.20 C ATOM 290 C GLU A 138 -7.096 -2.473 -0.196 1.00 0.19 C ATOM 291 O GLU A 138 -8.202 -3.009 -0.231 1.00 0.26 O ATOM 292 CB GLU A 138 -5.419 -4.030 -1.160 1.00 0.26 C ATOM 293 CG GLU A 138 -4.717 -4.249 0.172 1.00 0.28 C ATOM 294 CD GLU A 138 -4.247 -5.676 0.350 1.00 0.37 C ATOM 295 OE1 GLU A 138 -4.607 -6.298 1.369 1.00 0.48 O ATOM 296 OE2 GLU A 138 -3.535 -6.192 -0.535 1.00 0.64 O ATOM 0 H GLU A 138 -4.253 -1.801 -0.699 1.00 0.14 H new ATOM 0 HA GLU A 138 -6.567 -2.617 -2.273 1.00 0.20 H new ATOM 0 HB2 GLU A 138 -6.177 -4.802 -1.290 1.00 0.26 H new ATOM 0 HB3 GLU A 138 -4.695 -4.155 -1.965 1.00 0.26 H new ATOM 0 HG2 GLU A 138 -3.862 -3.576 0.244 1.00 0.28 H new ATOM 0 HG3 GLU A 138 -5.396 -3.989 0.984 1.00 0.28 H new ATOM 303 N LEU A 139 -6.705 -1.683 0.775 1.00 0.15 N ATOM 304 CA LEU A 139 -7.529 -1.408 1.917 1.00 0.18 C ATOM 305 C LEU A 139 -8.578 -0.362 1.548 1.00 0.16 C ATOM 306 O LEU A 139 -9.677 -0.350 2.095 1.00 0.20 O ATOM 307 CB LEU A 139 -6.637 -0.930 3.060 1.00 0.21 C ATOM 308 CG LEU A 139 -7.056 -1.371 4.463 1.00 0.30 C ATOM 309 CD1 LEU A 139 -8.463 -0.895 4.790 1.00 0.33 C ATOM 310 CD2 LEU A 139 -6.958 -2.886 4.572 1.00 0.34 C ATOM 0 H LEU A 139 -5.800 -1.212 0.791 1.00 0.15 H new ATOM 0 HA LEU A 139 -8.054 -2.307 2.239 1.00 0.18 H new ATOM 0 HB2 LEU A 139 -5.623 -1.285 2.876 1.00 0.21 H new ATOM 0 HB3 LEU A 139 -6.603 0.159 3.037 1.00 0.21 H new ATOM 0 HG LEU A 139 -6.381 -0.918 5.189 1.00 0.30 H new ATOM 0 HD11 LEU A 139 -8.734 -1.223 5.793 1.00 0.33 H new ATOM 0 HD12 LEU A 139 -8.499 0.193 4.742 1.00 0.33 H new ATOM 0 HD13 LEU A 139 -9.165 -1.314 4.069 1.00 0.33 H new ATOM 0 HD21 LEU A 139 -7.257 -3.199 5.572 1.00 0.34 H new ATOM 0 HD22 LEU A 139 -7.616 -3.347 3.836 1.00 0.34 H new ATOM 0 HD23 LEU A 139 -5.930 -3.198 4.386 1.00 0.34 H new ATOM 322 N ARG A 140 -8.242 0.498 0.587 1.00 0.13 N ATOM 323 CA ARG A 140 -9.181 1.508 0.107 1.00 0.14 C ATOM 324 C ARG A 140 -10.392 0.815 -0.485 1.00 0.16 C ATOM 325 O ARG A 140 -11.520 1.296 -0.389 1.00 0.18 O ATOM 326 CB ARG A 140 -8.560 2.397 -0.980 1.00 0.16 C ATOM 327 CG ARG A 140 -7.071 2.646 -0.830 1.00 0.18 C ATOM 328 CD ARG A 140 -6.728 3.213 0.529 1.00 0.20 C ATOM 329 NE ARG A 140 -7.260 4.561 0.722 1.00 0.28 N ATOM 330 CZ ARG A 140 -7.051 5.292 1.816 1.00 0.33 C ATOM 331 NH1 ARG A 140 -6.380 4.783 2.842 1.00 0.33 N ATOM 332 NH2 ARG A 140 -7.525 6.527 1.890 1.00 0.43 N ATOM 0 H ARG A 140 -7.331 0.515 0.128 1.00 0.13 H new ATOM 0 HA ARG A 140 -9.455 2.136 0.955 1.00 0.14 H new ATOM 0 HB2 ARG A 140 -8.740 1.937 -1.952 1.00 0.16 H new ATOM 0 HB3 ARG A 140 -9.076 3.357 -0.981 1.00 0.16 H new ATOM 0 HG2 ARG A 140 -6.530 1.712 -0.981 1.00 0.18 H new ATOM 0 HG3 ARG A 140 -6.738 3.336 -1.606 1.00 0.18 H new ATOM 0 HD2 ARG A 140 -7.122 2.556 1.304 1.00 0.20 H new ATOM 0 HD3 ARG A 140 -5.645 3.233 0.648 1.00 0.20 H new ATOM 0 HE ARG A 140 -7.824 4.966 -0.025 1.00 0.28 H new ATOM 0 HH11 ARG A 140 -6.022 3.829 2.795 1.00 0.33 H new ATOM 0 HH12 ARG A 140 -6.222 5.346 3.678 1.00 0.33 H new ATOM 0 HH21 ARG A 140 -8.051 6.919 1.109 1.00 0.43 H new ATOM 0 HH22 ARG A 140 -7.364 7.086 2.728 1.00 0.43 H new ATOM 346 N ARG A 141 -10.127 -0.328 -1.101 1.00 0.18 N ATOM 347 CA ARG A 141 -11.168 -1.161 -1.688 1.00 0.24 C ATOM 348 C ARG A 141 -12.176 -1.577 -0.627 1.00 0.26 C ATOM 349 O ARG A 141 -13.386 -1.572 -0.858 1.00 0.32 O ATOM 350 CB ARG A 141 -10.542 -2.401 -2.331 1.00 0.30 C ATOM 351 CG ARG A 141 -9.641 -2.085 -3.509 1.00 0.35 C ATOM 352 CD ARG A 141 -10.426 -1.509 -4.677 1.00 1.03 C ATOM 353 NE ARG A 141 -9.556 -1.150 -5.794 1.00 1.09 N ATOM 354 CZ ARG A 141 -9.912 -0.335 -6.788 1.00 1.95 C ATOM 355 NH1 ARG A 141 -11.114 0.231 -6.793 1.00 2.86 N ATOM 356 NH2 ARG A 141 -9.057 -0.076 -7.769 1.00 1.95 N ATOM 0 H ARG A 141 -9.185 -0.704 -1.208 1.00 0.18 H new ATOM 0 HA ARG A 141 -11.687 -0.585 -2.454 1.00 0.24 H new ATOM 0 HB2 ARG A 141 -9.966 -2.939 -1.578 1.00 0.30 H new ATOM 0 HB3 ARG A 141 -11.337 -3.069 -2.662 1.00 0.30 H new ATOM 0 HG2 ARG A 141 -8.874 -1.375 -3.200 1.00 0.35 H new ATOM 0 HG3 ARG A 141 -9.127 -2.992 -3.828 1.00 0.35 H new ATOM 0 HD2 ARG A 141 -11.165 -2.237 -5.012 1.00 1.03 H new ATOM 0 HD3 ARG A 141 -10.974 -0.627 -4.346 1.00 1.03 H new ATOM 0 HE ARG A 141 -8.617 -1.548 -5.815 1.00 1.09 H new ATOM 0 HH11 ARG A 141 -11.769 0.043 -6.034 1.00 2.86 H new ATOM 0 HH12 ARG A 141 -11.381 0.854 -7.555 1.00 2.86 H new ATOM 0 HH21 ARG A 141 -8.129 -0.500 -7.762 1.00 1.95 H new ATOM 0 HH22 ARG A 141 -9.327 0.547 -8.530 1.00 1.95 H new ATOM 370 N GLN A 142 -11.659 -1.895 0.551 1.00 0.25 N ATOM 371 CA GLN A 142 -12.479 -2.339 1.668 1.00 0.29 C ATOM 372 C GLN A 142 -13.160 -1.152 2.338 1.00 0.26 C ATOM 373 O GLN A 142 -14.053 -1.313 3.168 1.00 0.34 O ATOM 374 CB GLN A 142 -11.602 -3.080 2.669 1.00 0.34 C ATOM 375 CG GLN A 142 -10.817 -4.198 2.019 1.00 0.39 C ATOM 376 CD GLN A 142 -9.702 -4.723 2.889 1.00 0.43 C ATOM 377 OE1 GLN A 142 -9.801 -4.734 4.115 1.00 0.47 O ATOM 378 NE2 GLN A 142 -8.623 -5.147 2.253 1.00 0.43 N ATOM 0 H GLN A 142 -10.661 -1.853 0.759 1.00 0.25 H new ATOM 0 HA GLN A 142 -13.255 -3.009 1.299 1.00 0.29 H new ATOM 0 HB2 GLN A 142 -10.912 -2.377 3.136 1.00 0.34 H new ATOM 0 HB3 GLN A 142 -12.226 -3.490 3.463 1.00 0.34 H new ATOM 0 HG2 GLN A 142 -11.495 -5.016 1.775 1.00 0.39 H new ATOM 0 HG3 GLN A 142 -10.398 -3.840 1.078 1.00 0.39 H new ATOM 0 HE21 GLN A 142 -8.587 -5.118 1.234 1.00 0.43 H new ATOM 0 HE22 GLN A 142 -7.826 -5.503 2.781 1.00 0.43 H new