USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 113 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 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl 161:sc= -0.129 (180deg=-0.677) USER MOD Single : A 14 THR OG1 : rot 180:sc= -0.0103 USER MOD Single : A 19 CYS SG : rot 180:sc= -0.0318 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.00404 USER MOD ----------------------------------------------------------------- ATOM 87 N VAL A 8 -6.784 -3.239 -0.247 1.00 0.63 N ATOM 88 CA VAL A 8 -7.085 -4.554 -0.790 1.00 0.60 C ATOM 89 C VAL A 8 -6.099 -5.584 -0.225 1.00 0.39 C ATOM 90 O VAL A 8 -4.985 -5.225 0.167 1.00 0.36 O ATOM 91 CB VAL A 8 -7.056 -4.537 -2.340 1.00 0.85 C ATOM 92 CG1 VAL A 8 -5.706 -4.087 -2.864 1.00 1.46 C ATOM 93 CG2 VAL A 8 -7.430 -5.896 -2.917 1.00 1.26 C ATOM 0 HA VAL A 8 -8.094 -4.837 -0.490 1.00 0.60 H new ATOM 0 HB VAL A 8 -7.802 -3.814 -2.668 1.00 0.85 H new ATOM 0 HG11 VAL A 8 -5.720 -4.087 -3.954 1.00 1.46 H new ATOM 0 HG12 VAL A 8 -5.493 -3.081 -2.504 1.00 1.46 H new ATOM 0 HG13 VAL A 8 -4.933 -4.770 -2.512 1.00 1.46 H new ATOM 0 HG21 VAL A 8 -7.400 -5.850 -4.006 1.00 1.26 H new ATOM 0 HG22 VAL A 8 -6.723 -6.647 -2.566 1.00 1.26 H new ATOM 0 HG23 VAL A 8 -8.435 -6.165 -2.593 1.00 1.26 H new ATOM 103 N ALA A 9 -6.535 -6.839 -0.147 1.00 0.42 N ATOM 104 CA ALA A 9 -5.748 -7.923 0.446 1.00 0.42 C ATOM 105 C ALA A 9 -4.293 -7.931 -0.019 1.00 0.38 C ATOM 106 O ALA A 9 -4.006 -8.062 -1.211 1.00 0.84 O ATOM 107 CB ALA A 9 -6.399 -9.263 0.141 1.00 0.66 C ATOM 0 H ALA A 9 -7.447 -7.136 -0.494 1.00 0.42 H new ATOM 0 HA ALA A 9 -5.733 -7.750 1.522 1.00 0.42 H new ATOM 0 HB1 ALA A 9 -5.808 -10.064 0.585 1.00 0.66 H new ATOM 0 HB2 ALA A 9 -7.406 -9.281 0.557 1.00 0.66 H new ATOM 0 HB3 ALA A 9 -6.450 -9.405 -0.938 1.00 0.66 H new ATOM 113 N GLY A 10 -3.386 -7.794 0.944 1.00 0.32 N ATOM 114 CA GLY A 10 -1.967 -7.860 0.656 1.00 0.28 C ATOM 115 C GLY A 10 -1.357 -6.501 0.365 1.00 0.22 C ATOM 116 O GLY A 10 -0.232 -6.418 -0.127 1.00 0.32 O ATOM 0 H GLY A 10 -3.613 -7.637 1.926 1.00 0.32 H new ATOM 0 HA2 GLY A 10 -1.450 -8.310 1.504 1.00 0.28 H new ATOM 0 HA3 GLY A 10 -1.806 -8.515 -0.200 1.00 0.28 H new ATOM 120 N TYR A 11 -2.088 -5.433 0.670 1.00 0.14 N ATOM 121 CA TYR A 11 -1.611 -4.085 0.375 1.00 0.14 C ATOM 122 C TYR A 11 -1.597 -3.199 1.611 1.00 0.21 C ATOM 123 O TYR A 11 -2.544 -3.185 2.401 1.00 0.35 O ATOM 124 CB TYR A 11 -2.464 -3.434 -0.709 1.00 0.20 C ATOM 125 CG TYR A 11 -2.255 -4.028 -2.083 1.00 0.22 C ATOM 126 CD1 TYR A 11 -2.619 -5.340 -2.359 1.00 0.38 C ATOM 127 CD2 TYR A 11 -1.689 -3.277 -3.094 1.00 0.22 C ATOM 128 CE1 TYR A 11 -2.430 -5.884 -3.609 1.00 0.47 C ATOM 129 CE2 TYR A 11 -1.494 -3.809 -4.353 1.00 0.28 C ATOM 130 CZ TYR A 11 -1.858 -5.117 -4.606 1.00 0.38 C ATOM 131 OH TYR A 11 -1.675 -5.653 -5.860 1.00 0.49 O ATOM 0 H TYR A 11 -3.004 -5.473 1.117 1.00 0.14 H new ATOM 0 HA TYR A 11 -0.586 -4.186 0.019 1.00 0.14 H new ATOM 0 HB2 TYR A 11 -3.515 -3.529 -0.438 1.00 0.20 H new ATOM 0 HB3 TYR A 11 -2.239 -2.368 -0.745 1.00 0.20 H new ATOM 0 HD1 TYR A 11 -3.058 -5.944 -1.579 1.00 0.38 H new ATOM 0 HD2 TYR A 11 -1.394 -2.257 -2.897 1.00 0.22 H new ATOM 0 HE1 TYR A 11 -2.727 -6.903 -3.809 1.00 0.47 H new ATOM 0 HE2 TYR A 11 -1.059 -3.205 -5.136 1.00 0.28 H new ATOM 0 HH TYR A 11 -1.262 -4.984 -6.445 1.00 0.49 H new ATOM 141 N MET A 12 -0.501 -2.464 1.761 1.00 0.28 N ATOM 142 CA MET A 12 -0.358 -1.464 2.809 1.00 0.40 C ATOM 143 C MET A 12 -0.645 -0.094 2.221 1.00 0.34 C ATOM 144 O MET A 12 -0.882 0.027 1.017 1.00 0.41 O ATOM 145 CB MET A 12 1.065 -1.474 3.381 1.00 0.57 C ATOM 146 CG MET A 12 1.469 -2.800 3.989 1.00 1.09 C ATOM 147 SD MET A 12 3.164 -2.806 4.604 1.00 2.12 S ATOM 148 CE MET A 12 3.096 -1.489 5.815 1.00 2.36 C ATOM 0 H MET A 12 0.316 -2.546 1.156 1.00 0.28 H new ATOM 0 HA MET A 12 -1.059 -1.692 3.612 1.00 0.40 H new ATOM 0 HB2 MET A 12 1.768 -1.220 2.587 1.00 0.57 H new ATOM 0 HB3 MET A 12 1.147 -0.696 4.141 1.00 0.57 H new ATOM 0 HG2 MET A 12 0.790 -3.040 4.808 1.00 1.09 H new ATOM 0 HG3 MET A 12 1.357 -3.585 3.242 1.00 1.09 H new ATOM 0 HE1 MET A 12 3.934 -1.586 6.506 1.00 2.36 H new ATOM 0 HE2 MET A 12 3.153 -0.526 5.308 1.00 2.36 H new ATOM 0 HE3 MET A 12 2.160 -1.553 6.369 1.00 2.36 H new ATOM 158 N ARG A 13 -0.628 0.931 3.060 1.00 0.39 N ATOM 159 CA ARG A 13 -0.740 2.301 2.581 1.00 0.33 C ATOM 160 C ARG A 13 0.281 3.173 3.278 1.00 0.26 C ATOM 161 O ARG A 13 0.534 3.017 4.475 1.00 0.34 O ATOM 162 CB ARG A 13 -2.133 2.898 2.803 1.00 0.41 C ATOM 163 CG ARG A 13 -3.242 2.158 2.090 1.00 0.56 C ATOM 164 CD ARG A 13 -3.957 1.215 3.031 1.00 0.78 C ATOM 165 NE ARG A 13 -4.530 1.913 4.180 1.00 1.46 N ATOM 166 CZ ARG A 13 -4.329 1.565 5.444 1.00 2.35 C ATOM 167 NH1 ARG A 13 -3.574 0.515 5.731 1.00 2.82 N ATOM 168 NH2 ARG A 13 -4.895 2.268 6.418 1.00 3.00 N ATOM 0 H ARG A 13 -0.538 0.841 4.072 1.00 0.39 H new ATOM 0 HA ARG A 13 -0.559 2.272 1.507 1.00 0.33 H new ATOM 0 HB2 ARG A 13 -2.346 2.908 3.872 1.00 0.41 H new ATOM 0 HB3 ARG A 13 -2.130 3.935 2.469 1.00 0.41 H new ATOM 0 HG2 ARG A 13 -3.953 2.873 1.676 1.00 0.56 H new ATOM 0 HG3 ARG A 13 -2.829 1.597 1.252 1.00 0.56 H new ATOM 0 HD2 ARG A 13 -4.749 0.696 2.491 1.00 0.78 H new ATOM 0 HD3 ARG A 13 -3.259 0.455 3.381 1.00 0.78 H new ATOM 0 HE ARG A 13 -5.124 2.722 3.998 1.00 1.46 H new ATOM 0 HH11 ARG A 13 -3.147 -0.027 4.980 1.00 2.82 H new ATOM 0 HH12 ARG A 13 -3.420 0.248 6.703 1.00 2.82 H new ATOM 0 HH21 ARG A 13 -5.481 3.072 6.193 1.00 3.00 H new ATOM 0 HH22 ARG A 13 -4.743 2.004 7.392 1.00 3.00 H new ATOM 182 N THR A 14 0.871 4.070 2.519 1.00 0.20 N ATOM 183 CA THR A 14 1.796 5.046 3.067 1.00 0.24 C ATOM 184 C THR A 14 1.012 6.204 3.706 1.00 0.20 C ATOM 185 O THR A 14 -0.220 6.194 3.668 1.00 0.20 O ATOM 186 CB THR A 14 2.728 5.557 1.952 1.00 0.34 C ATOM 187 OG1 THR A 14 1.951 6.121 0.887 1.00 0.39 O ATOM 188 CG2 THR A 14 3.584 4.414 1.412 1.00 0.50 C ATOM 0 H THR A 14 0.727 4.146 1.512 1.00 0.20 H new ATOM 0 HA THR A 14 2.407 4.581 3.840 1.00 0.24 H new ATOM 0 HB THR A 14 3.382 6.324 2.368 1.00 0.34 H new ATOM 0 HG1 THR A 14 2.549 6.446 0.182 1.00 0.39 H new ATOM 0 HG21 THR A 14 4.238 4.790 0.625 1.00 0.50 H new ATOM 0 HG22 THR A 14 4.189 4.000 2.219 1.00 0.50 H new ATOM 0 HG23 THR A 14 2.938 3.636 1.006 1.00 0.50 H new ATOM 196 N PRO A 15 1.693 7.190 4.334 1.00 0.30 N ATOM 197 CA PRO A 15 1.024 8.363 4.922 1.00 0.35 C ATOM 198 C PRO A 15 0.054 9.061 3.957 1.00 0.32 C ATOM 199 O PRO A 15 -0.989 9.568 4.369 1.00 0.44 O ATOM 200 CB PRO A 15 2.186 9.294 5.276 1.00 0.50 C ATOM 201 CG PRO A 15 3.341 8.385 5.502 1.00 0.79 C ATOM 202 CD PRO A 15 3.155 7.223 4.562 1.00 0.44 C ATOM 0 HA PRO A 15 0.403 8.079 5.772 1.00 0.35 H new ATOM 0 HB2 PRO A 15 2.389 9.999 4.470 1.00 0.50 H new ATOM 0 HB3 PRO A 15 1.965 9.883 6.166 1.00 0.50 H new ATOM 0 HG2 PRO A 15 4.283 8.897 5.306 1.00 0.79 H new ATOM 0 HG3 PRO A 15 3.372 8.046 6.538 1.00 0.79 H new ATOM 0 HD2 PRO A 15 3.703 7.369 3.631 1.00 0.44 H new ATOM 0 HD3 PRO A 15 3.514 6.292 5.000 1.00 0.44 H new ATOM 210 N ASP A 16 0.393 9.070 2.670 1.00 0.30 N ATOM 211 CA ASP A 16 -0.440 9.712 1.648 1.00 0.39 C ATOM 212 C ASP A 16 -1.614 8.810 1.248 1.00 0.38 C ATOM 213 O ASP A 16 -2.499 9.209 0.491 1.00 0.58 O ATOM 214 CB ASP A 16 0.429 10.054 0.430 1.00 0.55 C ATOM 215 CG ASP A 16 -0.309 10.802 -0.666 1.00 1.26 C ATOM 216 OD1 ASP A 16 -0.661 11.981 -0.461 1.00 1.82 O ATOM 217 OD2 ASP A 16 -0.511 10.221 -1.751 1.00 1.95 O ATOM 0 H ASP A 16 1.242 8.639 2.306 1.00 0.30 H new ATOM 0 HA ASP A 16 -0.862 10.630 2.057 1.00 0.39 H new ATOM 0 HB2 ASP A 16 1.276 10.656 0.759 1.00 0.55 H new ATOM 0 HB3 ASP A 16 0.835 9.131 0.016 1.00 0.55 H new ATOM 222 N GLY A 17 -1.622 7.598 1.781 1.00 0.28 N ATOM 223 CA GLY A 17 -2.690 6.657 1.500 1.00 0.35 C ATOM 224 C GLY A 17 -2.496 5.940 0.182 1.00 0.27 C ATOM 225 O GLY A 17 -3.462 5.618 -0.508 1.00 0.38 O ATOM 0 H GLY A 17 -0.901 7.245 2.410 1.00 0.28 H new ATOM 0 HA2 GLY A 17 -2.745 5.924 2.305 1.00 0.35 H new ATOM 0 HA3 GLY A 17 -3.643 7.187 1.485 1.00 0.35 H new ATOM 229 N ARG A 18 -1.248 5.704 -0.185 1.00 0.20 N ATOM 230 CA ARG A 18 -0.954 4.982 -1.411 1.00 0.23 C ATOM 231 C ARG A 18 -0.895 3.484 -1.144 1.00 0.24 C ATOM 232 O ARG A 18 -0.102 3.027 -0.317 1.00 0.33 O ATOM 233 CB ARG A 18 0.364 5.454 -2.028 1.00 0.37 C ATOM 234 CG ARG A 18 0.410 6.947 -2.323 1.00 0.93 C ATOM 235 CD ARG A 18 -0.849 7.427 -3.030 1.00 1.57 C ATOM 236 NE ARG A 18 -1.100 6.716 -4.282 1.00 2.09 N ATOM 237 CZ ARG A 18 -2.316 6.354 -4.691 1.00 3.01 C ATOM 238 NH1 ARG A 18 -3.374 6.620 -3.938 1.00 3.52 N ATOM 239 NH2 ARG A 18 -2.470 5.726 -5.849 1.00 3.79 N ATOM 0 H ARG A 18 -0.427 5.999 0.344 1.00 0.20 H new ATOM 0 HA ARG A 18 -1.757 5.187 -2.119 1.00 0.23 H new ATOM 0 HB2 ARG A 18 1.181 5.202 -1.351 1.00 0.37 H new ATOM 0 HB3 ARG A 18 0.537 4.906 -2.954 1.00 0.37 H new ATOM 0 HG2 ARG A 18 0.534 7.497 -1.390 1.00 0.93 H new ATOM 0 HG3 ARG A 18 1.280 7.168 -2.942 1.00 0.93 H new ATOM 0 HD2 ARG A 18 -1.704 7.299 -2.367 1.00 1.57 H new ATOM 0 HD3 ARG A 18 -0.761 8.494 -3.234 1.00 1.57 H new ATOM 0 HE ARG A 18 -0.302 6.485 -4.874 1.00 2.09 H new ATOM 0 HH11 ARG A 18 -3.257 7.101 -3.046 1.00 3.52 H new ATOM 0 HH12 ARG A 18 -4.305 6.343 -4.250 1.00 3.52 H new ATOM 0 HH21 ARG A 18 -1.657 5.519 -6.429 1.00 3.79 H new ATOM 0 HH22 ARG A 18 -3.402 5.450 -6.160 1.00 3.79 H new ATOM 253 N CYS A 19 -1.755 2.736 -1.834 1.00 0.31 N ATOM 254 CA CYS A 19 -1.808 1.282 -1.698 1.00 0.36 C ATOM 255 C CYS A 19 -0.708 0.615 -2.510 1.00 0.36 C ATOM 256 O CYS A 19 -0.539 0.894 -3.700 1.00 0.58 O ATOM 257 CB CYS A 19 -3.172 0.743 -2.143 1.00 0.50 C ATOM 258 SG CYS A 19 -4.563 1.231 -1.064 1.00 0.70 S ATOM 0 H CYS A 19 -2.429 3.117 -2.498 1.00 0.31 H new ATOM 0 HA CYS A 19 -1.658 1.047 -0.644 1.00 0.36 H new ATOM 0 HB2 CYS A 19 -3.374 1.091 -3.156 1.00 0.50 H new ATOM 0 HB3 CYS A 19 -3.124 -0.345 -2.184 1.00 0.50 H new ATOM 0 HG CYS A 19 -5.669 0.728 -1.527 1.00 0.70 H new ATOM 263 N LYS A 20 0.041 -0.252 -1.850 1.00 0.32 N ATOM 264 CA LYS A 20 1.057 -1.054 -2.506 1.00 0.37 C ATOM 265 C LYS A 20 1.256 -2.341 -1.724 1.00 0.28 C ATOM 266 O LYS A 20 0.837 -2.418 -0.571 1.00 0.33 O ATOM 267 CB LYS A 20 2.374 -0.278 -2.622 1.00 0.57 C ATOM 268 CG LYS A 20 3.068 -0.014 -1.294 1.00 0.95 C ATOM 269 CD LYS A 20 4.280 0.883 -1.484 1.00 1.22 C ATOM 270 CE LYS A 20 3.861 2.283 -1.909 1.00 1.60 C ATOM 271 NZ LYS A 20 4.994 3.074 -2.458 1.00 2.50 N ATOM 0 H LYS A 20 -0.038 -0.419 -0.847 1.00 0.32 H new ATOM 0 HA LYS A 20 0.728 -1.294 -3.517 1.00 0.37 H new ATOM 0 HB2 LYS A 20 3.053 -0.834 -3.269 1.00 0.57 H new ATOM 0 HB3 LYS A 20 2.177 0.676 -3.111 1.00 0.57 H new ATOM 0 HG2 LYS A 20 2.369 0.454 -0.601 1.00 0.95 H new ATOM 0 HG3 LYS A 20 3.376 -0.959 -0.846 1.00 0.95 H new ATOM 0 HD2 LYS A 20 4.847 0.936 -0.555 1.00 1.22 H new ATOM 0 HD3 LYS A 20 4.941 0.453 -2.237 1.00 1.22 H new ATOM 0 HE2 LYS A 20 3.075 2.211 -2.660 1.00 1.60 H new ATOM 0 HE3 LYS A 20 3.437 2.808 -1.053 1.00 1.60 H new ATOM 0 HZ1 LYS A 20 4.657 4.019 -2.733 1.00 2.50 H new ATOM 0 HZ2 LYS A 20 5.735 3.168 -1.734 1.00 2.50 H new ATOM 0 HZ3 LYS A 20 5.384 2.590 -3.292 1.00 2.50 H new ATOM 285 N PRO A 21 1.846 -3.376 -2.357 1.00 0.28 N ATOM 286 CA PRO A 21 2.161 -4.650 -1.708 1.00 0.33 C ATOM 287 C PRO A 21 2.673 -4.488 -0.274 1.00 0.37 C ATOM 288 O PRO A 21 3.320 -3.491 0.056 1.00 0.50 O ATOM 289 CB PRO A 21 3.271 -5.241 -2.587 1.00 0.54 C ATOM 290 CG PRO A 21 3.339 -4.405 -3.829 1.00 0.60 C ATOM 291 CD PRO A 21 2.219 -3.403 -3.775 1.00 0.37 C ATOM 0 HA PRO A 21 1.271 -5.274 -1.624 1.00 0.33 H new ATOM 0 HB2 PRO A 21 4.226 -5.229 -2.062 1.00 0.54 H new ATOM 0 HB3 PRO A 21 3.055 -6.281 -2.833 1.00 0.54 H new ATOM 0 HG2 PRO A 21 4.302 -3.898 -3.895 1.00 0.60 H new ATOM 0 HG3 PRO A 21 3.247 -5.032 -4.716 1.00 0.60 H new ATOM 0 HD2 PRO A 21 2.542 -2.422 -4.123 1.00 0.37 H new ATOM 0 HD3 PRO A 21 1.381 -3.704 -4.404 1.00 0.37 H new ATOM 299 N THR A 22 2.396 -5.483 0.564 1.00 0.39 N ATOM 300 CA THR A 22 2.842 -5.486 1.960 1.00 0.50 C ATOM 301 C THR A 22 4.369 -5.464 2.082 1.00 0.71 C ATOM 302 O THR A 22 4.919 -5.377 3.182 1.00 0.94 O ATOM 303 CB THR A 22 2.314 -6.731 2.695 1.00 0.59 C ATOM 304 OG1 THR A 22 2.492 -7.895 1.876 1.00 1.00 O ATOM 305 CG2 THR A 22 0.847 -6.576 3.048 1.00 0.67 C ATOM 0 H THR A 22 1.858 -6.308 0.299 1.00 0.39 H new ATOM 0 HA THR A 22 2.442 -4.579 2.413 1.00 0.50 H new ATOM 0 HB THR A 22 2.881 -6.844 3.619 1.00 0.59 H new ATOM 0 HG1 THR A 22 2.155 -8.684 2.351 1.00 1.00 H new ATOM 0 HG21 THR A 22 0.501 -7.470 3.566 1.00 0.67 H new ATOM 0 HG22 THR A 22 0.718 -5.709 3.695 1.00 0.67 H new ATOM 0 HG23 THR A 22 0.266 -6.437 2.136 1.00 0.67 H new