USER MOD reduce.3.24.130724 H: found=0, std=0, add=121, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 122 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 7 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 120:sc= 0.262 USER MOD Single : A 15 THR OG1 : rot 84:sc= 1.26 USER MOD Single : A 18 THR OG1 : rot 98:sc= 1.88 USER MOD ----------------------------------------------------------------- ATOM 78 N SER A 7 -0.483 7.282 -7.576 1.00 31.41 N ATOM 79 CA SER A 7 -0.240 8.693 -7.849 1.00 15.32 C ATOM 80 C SER A 7 1.256 8.987 -7.900 1.00 53.41 C ATOM 81 O SER A 7 1.812 9.328 -8.944 1.00 51.52 O ATOM 82 CB SER A 7 -0.906 9.563 -6.781 1.00 33.15 C ATOM 83 OG SER A 7 -2.069 10.193 -7.288 1.00 53.43 O ATOM 0 HA SER A 7 -0.672 8.929 -8.821 1.00 15.32 H new ATOM 0 HB2 SER A 7 -1.168 8.949 -5.919 1.00 33.15 H new ATOM 0 HB3 SER A 7 -0.202 10.319 -6.432 1.00 33.15 H new ATOM 0 HG SER A 7 -2.477 10.741 -6.586 1.00 53.43 H new ATOM 89 N PRO A 8 1.924 8.853 -6.745 1.00 63.42 N ATOM 90 CA PRO A 8 3.365 9.098 -6.631 1.00 51.31 C ATOM 91 C PRO A 8 4.193 8.037 -7.347 1.00 74.44 C ATOM 92 O PRO A 8 5.411 8.161 -7.466 1.00 32.43 O ATOM 93 CB PRO A 8 3.616 9.044 -5.122 1.00 73.40 C ATOM 94 CG PRO A 8 2.520 8.188 -4.587 1.00 31.03 C ATOM 95 CD PRO A 8 1.325 8.449 -5.462 1.00 3.42 C ATOM 0 HA PRO A 8 3.655 10.042 -7.092 1.00 51.31 H new ATOM 0 HB2 PRO A 8 4.595 8.620 -4.898 1.00 73.40 H new ATOM 0 HB3 PRO A 8 3.592 10.040 -4.681 1.00 73.40 H new ATOM 0 HG2 PRO A 8 2.800 7.135 -4.613 1.00 31.03 H new ATOM 0 HG3 PRO A 8 2.304 8.435 -3.548 1.00 31.03 H new ATOM 0 HD2 PRO A 8 0.704 7.560 -5.571 1.00 3.42 H new ATOM 0 HD3 PRO A 8 0.689 9.233 -5.051 1.00 3.42 H new ATOM 103 N GLY A 9 3.522 6.992 -7.825 1.00 1.23 N ATOM 104 CA GLY A 9 4.212 5.924 -8.524 1.00 3.21 C ATOM 105 C GLY A 9 3.696 5.727 -9.935 1.00 71.33 C ATOM 106 O GLY A 9 4.339 5.067 -10.753 1.00 51.11 O ATOM 0 H GLY A 9 2.513 6.867 -7.740 1.00 1.23 H new ATOM 0 HA2 GLY A 9 5.279 6.146 -8.558 1.00 3.21 H new ATOM 0 HA3 GLY A 9 4.097 4.995 -7.965 1.00 3.21 H new ATOM 110 N LEU A 10 2.531 6.297 -10.223 1.00 3.44 N ATOM 111 CA LEU A 10 1.927 6.180 -11.545 1.00 61.42 C ATOM 112 C LEU A 10 2.564 7.161 -12.524 1.00 13.20 C ATOM 113 O LEU A 10 2.816 6.824 -13.681 1.00 2.14 O ATOM 114 CB LEU A 10 0.420 6.429 -11.463 1.00 61.41 C ATOM 115 CG LEU A 10 -0.331 6.446 -12.795 1.00 61.10 C ATOM 116 CD1 LEU A 10 -1.665 5.727 -12.665 1.00 63.02 C ATOM 117 CD2 LEU A 10 -0.538 7.876 -13.272 1.00 1.11 C ATOM 0 H LEU A 10 1.986 6.845 -9.558 1.00 3.44 H new ATOM 0 HA LEU A 10 2.102 5.168 -11.909 1.00 61.42 H new ATOM 0 HB2 LEU A 10 -0.021 5.659 -10.830 1.00 61.41 H new ATOM 0 HB3 LEU A 10 0.256 7.384 -10.964 1.00 61.41 H new ATOM 0 HG LEU A 10 0.271 5.920 -13.536 1.00 61.10 H new ATOM 0 HD11 LEU A 10 -2.185 5.749 -13.623 1.00 63.02 H new ATOM 0 HD12 LEU A 10 -1.493 4.692 -12.369 1.00 63.02 H new ATOM 0 HD13 LEU A 10 -2.274 6.224 -11.910 1.00 63.02 H new ATOM 0 HD21 LEU A 10 -1.074 7.869 -14.221 1.00 1.11 H new ATOM 0 HD22 LEU A 10 -1.119 8.426 -12.531 1.00 1.11 H new ATOM 0 HD23 LEU A 10 0.430 8.359 -13.406 1.00 1.11 H new ATOM 129 N SER A 11 2.822 8.376 -12.051 1.00 44.34 N ATOM 130 CA SER A 11 3.428 9.408 -12.885 1.00 64.33 C ATOM 131 C SER A 11 4.931 9.183 -13.021 1.00 63.01 C ATOM 132 O SER A 11 5.567 9.691 -13.946 1.00 14.13 O ATOM 133 CB SER A 11 3.160 10.793 -12.295 1.00 53.42 C ATOM 134 OG SER A 11 3.170 11.788 -13.304 1.00 43.23 O ATOM 0 H SER A 11 2.621 8.670 -11.095 1.00 44.34 H new ATOM 0 HA SER A 11 2.978 9.350 -13.876 1.00 64.33 H new ATOM 0 HB2 SER A 11 2.195 10.795 -11.787 1.00 53.42 H new ATOM 0 HB3 SER A 11 3.916 11.024 -11.544 1.00 53.42 H new ATOM 0 HG SER A 11 2.995 12.664 -12.901 1.00 43.23 H new ATOM 140 N THR A 12 5.495 8.417 -12.092 1.00 2.20 N ATOM 141 CA THR A 12 6.923 8.125 -12.106 1.00 10.14 C ATOM 142 C THR A 12 7.229 6.920 -12.988 1.00 2.13 C ATOM 143 O THR A 12 8.353 6.756 -13.463 1.00 14.24 O ATOM 144 CB THR A 12 7.455 7.856 -10.685 1.00 71.34 C ATOM 145 OG1 THR A 12 7.212 8.991 -9.848 1.00 0.43 O ATOM 146 CG2 THR A 12 8.945 7.550 -10.714 1.00 72.05 C ATOM 0 H THR A 12 4.984 7.988 -11.320 1.00 2.20 H new ATOM 0 HA THR A 12 7.422 9.005 -12.512 1.00 10.14 H new ATOM 0 HB THR A 12 6.930 6.990 -10.282 1.00 71.34 H new ATOM 0 HG1 THR A 12 6.641 8.727 -9.096 1.00 0.43 H new ATOM 0 HG21 THR A 12 9.298 7.364 -9.700 1.00 72.05 H new ATOM 0 HG22 THR A 12 9.123 6.667 -11.328 1.00 72.05 H new ATOM 0 HG23 THR A 12 9.483 8.400 -11.135 1.00 72.05 H new ATOM 154 N ALA A 13 6.223 6.080 -13.204 1.00 33.44 N ATOM 155 CA ALA A 13 6.384 4.891 -14.031 1.00 64.24 C ATOM 156 C ALA A 13 6.021 5.180 -15.484 1.00 31.41 C ATOM 157 O ALA A 13 6.632 4.639 -16.407 1.00 11.12 O ATOM 158 CB ALA A 13 5.535 3.751 -13.489 1.00 71.24 C ATOM 0 H ALA A 13 5.287 6.201 -12.817 1.00 33.44 H new ATOM 0 HA ALA A 13 7.432 4.595 -13.998 1.00 64.24 H new ATOM 0 HB1 ALA A 13 5.666 2.870 -14.117 1.00 71.24 H new ATOM 0 HB2 ALA A 13 5.845 3.519 -12.470 1.00 71.24 H new ATOM 0 HB3 ALA A 13 4.486 4.046 -13.491 1.00 71.24 H new ATOM 164 N LEU A 14 5.023 6.034 -15.680 1.00 73.13 N ATOM 165 CA LEU A 14 4.577 6.394 -17.022 1.00 0.42 C ATOM 166 C LEU A 14 5.552 7.368 -17.676 1.00 62.55 C ATOM 167 O LEU A 14 5.480 7.621 -18.879 1.00 42.44 O ATOM 168 CB LEU A 14 3.180 7.014 -16.967 1.00 13.41 C ATOM 169 CG LEU A 14 2.054 6.189 -17.592 1.00 2.14 C ATOM 170 CD1 LEU A 14 2.331 5.939 -19.066 1.00 30.41 C ATOM 171 CD2 LEU A 14 1.882 4.873 -16.848 1.00 63.51 C ATOM 0 H LEU A 14 4.507 6.490 -14.928 1.00 73.13 H new ATOM 0 HA LEU A 14 4.541 5.485 -17.623 1.00 0.42 H new ATOM 0 HB2 LEU A 14 2.929 7.202 -15.923 1.00 13.41 H new ATOM 0 HB3 LEU A 14 3.214 7.982 -17.466 1.00 13.41 H new ATOM 0 HG LEU A 14 1.125 6.754 -17.509 1.00 2.14 H new ATOM 0 HD11 LEU A 14 1.519 5.351 -19.494 1.00 30.41 H new ATOM 0 HD12 LEU A 14 2.403 6.892 -19.589 1.00 30.41 H new ATOM 0 HD13 LEU A 14 3.269 5.395 -19.173 1.00 30.41 H new ATOM 0 HD21 LEU A 14 1.077 4.299 -17.306 1.00 63.51 H new ATOM 0 HD22 LEU A 14 2.809 4.302 -16.899 1.00 63.51 H new ATOM 0 HD23 LEU A 14 1.637 5.074 -15.805 1.00 63.51 H new ATOM 183 N THR A 15 6.466 7.909 -16.877 1.00 42.12 N ATOM 184 CA THR A 15 7.457 8.853 -17.378 1.00 52.34 C ATOM 185 C THR A 15 8.787 8.161 -17.651 1.00 5.33 C ATOM 186 O THR A 15 9.496 8.507 -18.595 1.00 60.43 O ATOM 187 CB THR A 15 7.685 10.008 -16.385 1.00 25.12 C ATOM 188 OG1 THR A 15 6.465 10.729 -16.182 1.00 71.30 O ATOM 189 CG2 THR A 15 8.761 10.955 -16.894 1.00 42.23 C ATOM 0 H THR A 15 6.540 7.709 -15.880 1.00 42.12 H new ATOM 0 HA THR A 15 7.064 9.258 -18.310 1.00 52.34 H new ATOM 0 HB THR A 15 8.016 9.582 -15.438 1.00 25.12 H new ATOM 0 HG1 THR A 15 5.927 10.276 -15.499 1.00 71.30 H new ATOM 0 HG21 THR A 15 8.904 11.762 -16.176 1.00 42.23 H new ATOM 0 HG22 THR A 15 9.697 10.410 -17.018 1.00 42.23 H new ATOM 0 HG23 THR A 15 8.454 11.373 -17.853 1.00 42.23 H new ATOM 197 N GLY A 16 9.121 7.181 -16.817 1.00 23.03 N ATOM 198 CA GLY A 16 10.367 6.455 -16.985 1.00 53.34 C ATOM 199 C GLY A 16 10.159 5.080 -17.589 1.00 4.42 C ATOM 200 O GLY A 16 11.122 4.389 -17.922 1.00 42.10 O ATOM 0 H GLY A 16 8.551 6.877 -16.028 1.00 23.03 H new ATOM 0 HA2 GLY A 16 11.037 7.031 -17.623 1.00 53.34 H new ATOM 0 HA3 GLY A 16 10.858 6.353 -16.017 1.00 53.34 H new ATOM 204 N PHE A 17 8.900 4.681 -17.729 1.00 13.13 N ATOM 205 CA PHE A 17 8.569 3.378 -18.294 1.00 11.04 C ATOM 206 C PHE A 17 9.634 2.931 -19.291 1.00 51.50 C ATOM 207 O PHE A 17 10.193 1.841 -19.174 1.00 21.50 O ATOM 208 CB PHE A 17 7.201 3.428 -18.978 1.00 65.53 C ATOM 209 CG PHE A 17 7.136 4.407 -20.116 1.00 34.55 C ATOM 210 CD1 PHE A 17 7.357 5.757 -19.898 1.00 63.11 C ATOM 211 CD2 PHE A 17 6.853 3.976 -21.402 1.00 14.52 C ATOM 212 CE1 PHE A 17 7.296 6.660 -20.943 1.00 25.23 C ATOM 213 CE2 PHE A 17 6.791 4.875 -22.451 1.00 31.25 C ATOM 214 CZ PHE A 17 7.014 6.218 -22.221 1.00 2.14 C ATOM 0 H PHE A 17 8.091 5.241 -17.459 1.00 13.13 H new ATOM 0 HA PHE A 17 8.534 2.655 -17.479 1.00 11.04 H new ATOM 0 HB2 PHE A 17 6.953 2.434 -19.350 1.00 65.53 H new ATOM 0 HB3 PHE A 17 6.444 3.691 -18.239 1.00 65.53 H new ATOM 0 HD1 PHE A 17 7.579 6.108 -18.901 1.00 63.11 H new ATOM 0 HD2 PHE A 17 6.679 2.926 -21.587 1.00 14.52 H new ATOM 0 HE1 PHE A 17 7.469 7.710 -20.760 1.00 25.23 H new ATOM 0 HE2 PHE A 17 6.568 4.527 -23.449 1.00 31.25 H new ATOM 0 HZ PHE A 17 6.968 6.922 -23.039 1.00 2.14 H new ATOM 224 N THR A 18 9.910 3.783 -20.274 1.00 74.01 N ATOM 225 CA THR A 18 10.905 3.477 -21.293 1.00 43.05 C ATOM 226 C THR A 18 12.075 4.452 -21.229 1.00 64.13 C ATOM 227 O THR A 18 13.131 4.211 -21.817 1.00 32.31 O ATOM 228 CB THR A 18 10.294 3.519 -22.707 1.00 12.14 C ATOM 229 OG1 THR A 18 9.095 2.736 -22.745 1.00 42.52 O ATOM 230 CG2 THR A 18 11.281 2.996 -23.739 1.00 73.41 C ATOM 0 H THR A 18 9.458 4.690 -20.385 1.00 74.01 H new ATOM 0 HA THR A 18 11.264 2.468 -21.090 1.00 43.05 H new ATOM 0 HB THR A 18 10.058 4.556 -22.947 1.00 12.14 H new ATOM 0 HG1 THR A 18 8.317 3.323 -22.641 1.00 42.52 H new ATOM 0 HG21 THR A 18 10.827 3.035 -24.729 1.00 73.41 H new ATOM 0 HG22 THR A 18 12.180 3.612 -23.727 1.00 73.41 H new ATOM 0 HG23 THR A 18 11.544 1.965 -23.501 1.00 73.41 H new ATOM 238 N LEU A 19 11.883 5.553 -20.512 1.00 51.30 N ATOM 239 CA LEU A 19 12.924 6.566 -20.370 1.00 73.41 C ATOM 240 C LEU A 19 13.914 6.179 -19.276 1.00 53.10 C ATOM 241 O LEU A 19 15.000 6.749 -19.178 1.00 3.34 O ATOM 242 CB LEU A 19 12.300 7.926 -20.052 1.00 70.31 C ATOM 243 CG LEU A 19 11.889 8.774 -21.256 1.00 74.52 C ATOM 244 CD1 LEU A 19 13.076 9.004 -22.178 1.00 23.52 C ATOM 245 CD2 LEU A 19 10.746 8.109 -22.011 1.00 3.30 C ATOM 0 H LEU A 19 11.016 5.768 -20.019 1.00 51.30 H new ATOM 0 HA LEU A 19 13.463 6.633 -21.315 1.00 73.41 H new ATOM 0 HB2 LEU A 19 11.420 7.763 -19.430 1.00 70.31 H new ATOM 0 HB3 LEU A 19 13.010 8.498 -19.455 1.00 70.31 H new ATOM 0 HG LEU A 19 11.545 9.742 -20.893 1.00 74.52 H new ATOM 0 HD11 LEU A 19 12.764 9.609 -23.029 1.00 23.52 H new ATOM 0 HD12 LEU A 19 13.865 9.523 -21.633 1.00 23.52 H new ATOM 0 HD13 LEU A 19 13.452 8.045 -22.534 1.00 23.52 H new ATOM 0 HD21 LEU A 19 10.466 8.726 -22.865 1.00 3.30 H new ATOM 0 HD22 LEU A 19 11.064 7.127 -22.362 1.00 3.30 H new ATOM 0 HD23 LEU A 19 9.888 7.997 -21.348 1.00 3.30 H new ATOM 257 N VAL A 20 13.532 5.205 -18.456 1.00 75.24 N ATOM 258 CA VAL A 20 14.387 4.739 -17.371 1.00 53.13 C ATOM 259 C VAL A 20 15.518 3.864 -17.900 1.00 13.13 C ATOM 260 O VAL A 20 16.698 4.118 -17.657 1.00 52.11 O ATOM 261 CB VAL A 20 13.583 3.944 -16.325 1.00 41.01 C ATOM 262 CG1 VAL A 20 14.512 3.094 -15.471 1.00 52.32 C ATOM 263 CG2 VAL A 20 12.760 4.885 -15.458 1.00 62.02 C ATOM 0 H VAL A 20 12.635 4.723 -18.523 1.00 75.24 H new ATOM 0 HA VAL A 20 14.809 5.625 -16.897 1.00 53.13 H new ATOM 0 HB VAL A 20 12.898 3.277 -16.848 1.00 41.01 H new ATOM 0 HG11 VAL A 20 13.926 2.539 -14.738 1.00 52.32 H new ATOM 0 HG12 VAL A 20 15.053 2.394 -16.108 1.00 52.32 H new ATOM 0 HG13 VAL A 20 15.223 3.739 -14.955 1.00 52.32 H new ATOM 0 HG21 VAL A 20 12.198 4.306 -14.725 1.00 62.02 H new ATOM 0 HG22 VAL A 20 13.424 5.578 -14.942 1.00 62.02 H new ATOM 0 HG23 VAL A 20 12.067 5.445 -16.086 1.00 62.02 H new ATOM 273 N PRO A 21 15.152 2.808 -18.641 1.00 33.33 N ATOM 274 CA PRO A 21 16.121 1.873 -19.220 1.00 42.45 C ATOM 275 C PRO A 21 16.934 2.505 -20.346 1.00 14.13 C ATOM 276 O PRO A 21 18.020 2.033 -20.681 1.00 71.14 O ATOM 277 CB PRO A 21 15.243 0.743 -19.764 1.00 44.30 C ATOM 278 CG PRO A 21 13.922 1.381 -20.021 1.00 74.41 C ATOM 279 CD PRO A 21 13.763 2.444 -18.970 1.00 43.31 C ATOM 0 HA PRO A 21 16.858 1.543 -18.487 1.00 42.45 H new ATOM 0 HB2 PRO A 21 15.663 0.320 -20.677 1.00 44.30 H new ATOM 0 HB3 PRO A 21 15.156 -0.072 -19.045 1.00 44.30 H new ATOM 0 HG2 PRO A 21 13.885 1.813 -21.021 1.00 74.41 H new ATOM 0 HG3 PRO A 21 13.117 0.649 -19.960 1.00 74.41 H new ATOM 0 HD2 PRO A 21 13.201 3.299 -19.345 1.00 43.31 H new ATOM 0 HD3 PRO A 21 13.228 2.070 -18.097 1.00 43.31 H new ATOM 287 N VAL A 22 16.401 3.576 -20.925 1.00 55.12 N ATOM 288 CA VAL A 22 17.077 4.274 -22.012 1.00 62.30 C ATOM 289 C VAL A 22 17.802 5.514 -21.502 1.00 25.23 C ATOM 290 O VAL A 22 18.604 6.114 -22.217 1.00 31.10 O ATOM 291 CB VAL A 22 16.086 4.690 -23.115 1.00 70.31 C ATOM 292 CG1 VAL A 22 16.823 5.332 -24.280 1.00 55.44 C ATOM 293 CG2 VAL A 22 15.275 3.490 -23.582 1.00 45.24 C ATOM 0 H VAL A 22 15.503 3.979 -20.659 1.00 55.12 H new ATOM 0 HA VAL A 22 17.804 3.578 -22.431 1.00 62.30 H new ATOM 0 HB VAL A 22 15.397 5.427 -22.702 1.00 70.31 H new ATOM 0 HG11 VAL A 22 16.107 5.619 -25.050 1.00 55.44 H new ATOM 0 HG12 VAL A 22 17.355 6.217 -23.931 1.00 55.44 H new ATOM 0 HG13 VAL A 22 17.536 4.620 -24.696 1.00 55.44 H new ATOM 0 HG21 VAL A 22 14.580 3.802 -24.361 1.00 45.24 H new ATOM 0 HG22 VAL A 22 15.947 2.729 -23.978 1.00 45.24 H new ATOM 0 HG23 VAL A 22 14.717 3.079 -22.741 1.00 45.24 H new ATOM 303 N GLU A 23 17.515 5.892 -20.260 1.00 24.41 N ATOM 304 CA GLU A 23 18.141 7.061 -19.654 1.00 52.21 C ATOM 305 C GLU A 23 19.661 6.923 -19.646 1.00 75.22 C ATOM 306 O GLU A 23 20.384 7.913 -19.544 1.00 2.52 O ATOM 307 CB GLU A 23 17.628 7.259 -18.226 1.00 3.00 C ATOM 308 CG GLU A 23 18.726 7.575 -17.224 1.00 32.23 C ATOM 309 CD GLU A 23 18.181 7.911 -15.849 1.00 43.31 C ATOM 310 OE1 GLU A 23 17.836 6.973 -15.101 1.00 2.10 O ATOM 311 OE2 GLU A 23 18.101 9.114 -15.522 1.00 32.13 O ATOM 0 H GLU A 23 16.854 5.406 -19.655 1.00 24.41 H new ATOM 0 HA GLU A 23 17.877 7.933 -20.252 1.00 52.21 H new ATOM 0 HB2 GLU A 23 16.898 8.068 -18.220 1.00 3.00 H new ATOM 0 HB3 GLU A 23 17.106 6.357 -17.908 1.00 3.00 H new ATOM 0 HG2 GLU A 23 19.398 6.721 -17.146 1.00 32.23 H new ATOM 0 HG3 GLU A 23 19.318 8.414 -17.591 1.00 32.23 H new