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 0:sc= 0.84 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 102:sc= 1.2 USER MOD Single : A 15 THR OG1 : rot 85:sc= 1.27 USER MOD Single : A 18 THR OG1 : rot 107:sc= 1.88 USER MOD ----------------------------------------------------------------- ATOM 78 N SER A 7 -1.168 7.326 -7.780 1.00 74.55 N ATOM 79 CA SER A 7 -0.891 8.621 -8.391 1.00 35.43 C ATOM 80 C SER A 7 0.609 8.824 -8.576 1.00 2.10 C ATOM 81 O SER A 7 1.098 9.062 -9.681 1.00 34.12 O ATOM 82 CB SER A 7 -1.468 9.747 -7.531 1.00 10.02 C ATOM 83 OG SER A 7 -2.197 9.228 -6.432 1.00 72.22 O ATOM 0 HA SER A 7 -1.366 8.642 -9.372 1.00 35.43 H new ATOM 0 HB2 SER A 7 -0.660 10.382 -7.168 1.00 10.02 H new ATOM 0 HB3 SER A 7 -2.119 10.376 -8.139 1.00 10.02 H new ATOM 0 HG SER A 7 -2.170 8.249 -6.455 1.00 72.22 H new ATOM 89 N PRO A 8 1.359 8.729 -7.468 1.00 65.13 N ATOM 90 CA PRO A 8 2.816 8.898 -7.481 1.00 55.54 C ATOM 91 C PRO A 8 3.527 7.745 -8.181 1.00 1.42 C ATOM 92 O PRO A 8 4.744 7.771 -8.360 1.00 0.14 O ATOM 93 CB PRO A 8 3.182 8.931 -5.996 1.00 23.14 C ATOM 94 CG PRO A 8 2.089 8.177 -5.319 1.00 45.42 C ATOM 95 CD PRO A 8 0.844 8.448 -6.118 1.00 23.23 C ATOM 0 HA PRO A 8 3.118 9.791 -8.028 1.00 55.54 H new ATOM 0 HB2 PRO A 8 4.152 8.468 -5.817 1.00 23.14 H new ATOM 0 HB3 PRO A 8 3.245 9.955 -5.626 1.00 23.14 H new ATOM 0 HG2 PRO A 8 2.310 7.110 -5.291 1.00 45.42 H new ATOM 0 HG3 PRO A 8 1.970 8.505 -4.287 1.00 45.42 H new ATOM 0 HD2 PRO A 8 0.170 7.591 -6.115 1.00 23.23 H new ATOM 0 HD3 PRO A 8 0.285 9.294 -5.717 1.00 23.23 H new ATOM 103 N GLY A 9 2.759 6.734 -8.575 1.00 63.12 N ATOM 104 CA GLY A 9 3.334 5.586 -9.251 1.00 65.30 C ATOM 105 C GLY A 9 2.925 5.506 -10.708 1.00 65.24 C ATOM 106 O GLY A 9 3.643 4.937 -11.532 1.00 60.22 O ATOM 0 H GLY A 9 1.749 6.689 -8.438 1.00 63.12 H new ATOM 0 HA2 GLY A 9 4.421 5.636 -9.184 1.00 65.30 H new ATOM 0 HA3 GLY A 9 3.025 4.675 -8.739 1.00 65.30 H new ATOM 110 N LEU A 10 1.769 6.075 -11.029 1.00 11.44 N ATOM 111 CA LEU A 10 1.264 6.065 -12.397 1.00 51.01 C ATOM 112 C LEU A 10 1.977 7.110 -13.249 1.00 2.33 C ATOM 113 O LEU A 10 2.315 6.858 -14.405 1.00 53.03 O ATOM 114 CB LEU A 10 -0.244 6.325 -12.407 1.00 64.34 C ATOM 115 CG LEU A 10 -0.885 6.502 -13.784 1.00 62.42 C ATOM 116 CD1 LEU A 10 -2.112 5.614 -13.919 1.00 55.33 C ATOM 117 CD2 LEU A 10 -1.250 7.960 -14.019 1.00 13.12 C ATOM 0 H LEU A 10 1.163 6.550 -10.360 1.00 11.44 H new ATOM 0 HA LEU A 10 1.460 5.081 -12.823 1.00 51.01 H new ATOM 0 HB2 LEU A 10 -0.739 5.496 -11.902 1.00 64.34 H new ATOM 0 HB3 LEU A 10 -0.442 7.221 -11.818 1.00 64.34 H new ATOM 0 HG LEU A 10 -0.161 6.204 -14.542 1.00 62.42 H new ATOM 0 HD11 LEU A 10 -2.555 5.753 -14.905 1.00 55.33 H new ATOM 0 HD12 LEU A 10 -1.821 4.571 -13.796 1.00 55.33 H new ATOM 0 HD13 LEU A 10 -2.840 5.881 -13.153 1.00 55.33 H new ATOM 0 HD21 LEU A 10 -1.705 8.067 -15.004 1.00 13.12 H new ATOM 0 HD22 LEU A 10 -1.956 8.286 -13.256 1.00 13.12 H new ATOM 0 HD23 LEU A 10 -0.350 8.573 -13.966 1.00 13.12 H new ATOM 129 N SER A 11 2.205 8.284 -12.668 1.00 25.22 N ATOM 130 CA SER A 11 2.878 9.368 -13.374 1.00 13.31 C ATOM 131 C SER A 11 4.387 9.148 -13.397 1.00 62.02 C ATOM 132 O SER A 11 5.099 9.727 -14.219 1.00 21.42 O ATOM 133 CB SER A 11 2.557 10.711 -12.714 1.00 30.20 C ATOM 134 OG SER A 11 2.968 11.792 -13.532 1.00 5.31 O ATOM 0 H SER A 11 1.934 8.508 -11.711 1.00 25.22 H new ATOM 0 HA SER A 11 2.515 9.380 -14.402 1.00 13.31 H new ATOM 0 HB2 SER A 11 1.486 10.780 -12.526 1.00 30.20 H new ATOM 0 HB3 SER A 11 3.056 10.773 -11.747 1.00 30.20 H new ATOM 0 HG SER A 11 2.751 12.639 -13.089 1.00 5.31 H new ATOM 140 N THR A 12 4.870 8.306 -12.488 1.00 42.25 N ATOM 141 CA THR A 12 6.294 8.009 -12.403 1.00 4.15 C ATOM 142 C THR A 12 6.675 6.867 -13.338 1.00 3.22 C ATOM 143 O THR A 12 7.836 6.728 -13.722 1.00 51.35 O ATOM 144 CB THR A 12 6.705 7.639 -10.965 1.00 23.11 C ATOM 145 OG1 THR A 12 6.433 8.732 -10.081 1.00 21.12 O ATOM 146 CG2 THR A 12 8.183 7.283 -10.899 1.00 73.41 C ATOM 0 H THR A 12 4.295 7.818 -11.801 1.00 42.25 H new ATOM 0 HA THR A 12 6.824 8.913 -12.704 1.00 4.15 H new ATOM 0 HB THR A 12 6.124 6.770 -10.657 1.00 23.11 H new ATOM 0 HG1 THR A 12 5.606 8.554 -9.586 1.00 21.12 H new ATOM 0 HG21 THR A 12 8.450 7.025 -9.874 1.00 73.41 H new ATOM 0 HG22 THR A 12 8.382 6.432 -11.551 1.00 73.41 H new ATOM 0 HG23 THR A 12 8.778 8.136 -11.225 1.00 73.41 H new ATOM 154 N ALA A 13 5.690 6.052 -13.701 1.00 3.14 N ATOM 155 CA ALA A 13 5.922 4.924 -14.593 1.00 63.55 C ATOM 156 C ALA A 13 5.679 5.315 -16.047 1.00 63.42 C ATOM 157 O ALA A 13 6.365 4.837 -16.952 1.00 41.43 O ATOM 158 CB ALA A 13 5.034 3.751 -14.205 1.00 15.44 C ATOM 0 H ALA A 13 4.724 6.152 -13.391 1.00 3.14 H new ATOM 0 HA ALA A 13 6.965 4.624 -14.494 1.00 63.55 H new ATOM 0 HB1 ALA A 13 5.219 2.916 -14.881 1.00 15.44 H new ATOM 0 HB2 ALA A 13 5.259 3.447 -13.183 1.00 15.44 H new ATOM 0 HB3 ALA A 13 3.988 4.049 -14.274 1.00 15.44 H new ATOM 164 N LEU A 14 4.699 6.185 -16.265 1.00 23.31 N ATOM 165 CA LEU A 14 4.365 6.640 -17.610 1.00 21.20 C ATOM 166 C LEU A 14 5.387 7.656 -18.111 1.00 32.42 C ATOM 167 O LEU A 14 5.414 7.994 -19.295 1.00 21.24 O ATOM 168 CB LEU A 14 2.965 7.256 -17.628 1.00 2.21 C ATOM 169 CG LEU A 14 1.898 6.475 -18.395 1.00 52.45 C ATOM 170 CD1 LEU A 14 2.296 6.321 -19.855 1.00 73.01 C ATOM 171 CD2 LEU A 14 1.670 5.113 -17.756 1.00 1.51 C ATOM 0 H LEU A 14 4.122 6.589 -15.528 1.00 23.31 H new ATOM 0 HA LEU A 14 4.384 5.776 -18.274 1.00 21.20 H new ATOM 0 HB2 LEU A 14 2.629 7.375 -16.598 1.00 2.21 H new ATOM 0 HB3 LEU A 14 3.035 8.255 -18.058 1.00 2.21 H new ATOM 0 HG LEU A 14 0.964 7.035 -18.351 1.00 52.45 H new ATOM 0 HD11 LEU A 14 1.525 5.763 -20.385 1.00 73.01 H new ATOM 0 HD12 LEU A 14 2.407 7.306 -20.308 1.00 73.01 H new ATOM 0 HD13 LEU A 14 3.242 5.784 -19.919 1.00 73.01 H new ATOM 0 HD21 LEU A 14 0.907 4.572 -18.316 1.00 1.51 H new ATOM 0 HD22 LEU A 14 2.600 4.545 -17.768 1.00 1.51 H new ATOM 0 HD23 LEU A 14 1.339 5.245 -16.726 1.00 1.51 H new ATOM 183 N THR A 15 6.228 8.138 -17.202 1.00 4.32 N ATOM 184 CA THR A 15 7.253 9.114 -17.551 1.00 11.32 C ATOM 185 C THR A 15 8.605 8.442 -17.759 1.00 30.31 C ATOM 186 O THR A 15 9.389 8.853 -18.613 1.00 2.43 O ATOM 187 CB THR A 15 7.392 10.196 -16.463 1.00 24.22 C ATOM 188 OG1 THR A 15 6.155 10.900 -16.310 1.00 71.15 O ATOM 189 CG2 THR A 15 8.500 11.177 -16.814 1.00 42.33 C ATOM 0 H THR A 15 6.220 7.868 -16.218 1.00 4.32 H new ATOM 0 HA THR A 15 6.937 9.584 -18.482 1.00 11.32 H new ATOM 0 HB THR A 15 7.647 9.705 -15.524 1.00 24.22 H new ATOM 0 HG1 THR A 15 5.570 10.405 -15.699 1.00 71.15 H new ATOM 0 HG21 THR A 15 8.579 11.932 -16.031 1.00 42.33 H new ATOM 0 HG22 THR A 15 9.446 10.642 -16.900 1.00 42.33 H new ATOM 0 HG23 THR A 15 8.270 11.661 -17.763 1.00 42.33 H new ATOM 197 N GLY A 16 8.872 7.403 -16.973 1.00 14.14 N ATOM 198 CA GLY A 16 10.130 6.690 -17.087 1.00 61.44 C ATOM 199 C GLY A 16 9.980 5.361 -17.802 1.00 3.12 C ATOM 200 O GLY A 16 10.971 4.694 -18.102 1.00 52.31 O ATOM 0 H GLY A 16 8.239 7.043 -16.259 1.00 14.14 H new ATOM 0 HA2 GLY A 16 10.848 7.309 -17.625 1.00 61.44 H new ATOM 0 HA3 GLY A 16 10.539 6.519 -16.091 1.00 61.44 H new ATOM 204 N PHE A 17 8.738 4.974 -18.074 1.00 25.03 N ATOM 205 CA PHE A 17 8.462 3.715 -18.755 1.00 61.41 C ATOM 206 C PHE A 17 9.609 3.339 -19.689 1.00 74.33 C ATOM 207 O PHE A 17 10.162 2.242 -19.603 1.00 1.04 O ATOM 208 CB PHE A 17 7.156 3.814 -19.546 1.00 43.22 C ATOM 209 CG PHE A 17 7.181 4.871 -20.613 1.00 12.31 C ATOM 210 CD1 PHE A 17 7.377 6.203 -20.283 1.00 32.31 C ATOM 211 CD2 PHE A 17 7.008 4.534 -21.946 1.00 24.34 C ATOM 212 CE1 PHE A 17 7.399 7.177 -21.263 1.00 11.45 C ATOM 213 CE2 PHE A 17 7.030 5.504 -22.930 1.00 0.13 C ATOM 214 CZ PHE A 17 7.227 6.828 -22.588 1.00 34.44 C ATOM 0 H PHE A 17 7.907 5.514 -17.833 1.00 25.03 H new ATOM 0 HA PHE A 17 8.362 2.936 -17.999 1.00 61.41 H new ATOM 0 HB2 PHE A 17 6.945 2.849 -20.007 1.00 43.22 H new ATOM 0 HB3 PHE A 17 6.338 4.024 -18.857 1.00 43.22 H new ATOM 0 HD1 PHE A 17 7.514 6.483 -19.249 1.00 32.31 H new ATOM 0 HD2 PHE A 17 6.854 3.501 -22.219 1.00 24.34 H new ATOM 0 HE1 PHE A 17 7.551 8.212 -20.993 1.00 11.45 H new ATOM 0 HE2 PHE A 17 6.893 5.227 -23.965 1.00 0.13 H new ATOM 0 HZ PHE A 17 7.246 7.588 -23.355 1.00 34.44 H new ATOM 224 N THR A 18 9.960 4.257 -20.584 1.00 62.12 N ATOM 225 CA THR A 18 11.039 4.023 -21.536 1.00 73.31 C ATOM 226 C THR A 18 12.195 4.989 -21.306 1.00 20.25 C ATOM 227 O THR A 18 13.296 4.790 -21.820 1.00 62.44 O ATOM 228 CB THR A 18 10.547 4.166 -22.989 1.00 12.13 C ATOM 229 OG1 THR A 18 9.360 3.389 -23.183 1.00 13.11 O ATOM 230 CG2 THR A 18 11.619 3.717 -23.970 1.00 0.10 C ATOM 0 H THR A 18 9.513 5.170 -20.670 1.00 62.12 H new ATOM 0 HA THR A 18 11.385 3.002 -21.376 1.00 73.31 H new ATOM 0 HB THR A 18 10.326 5.218 -23.173 1.00 12.13 H new ATOM 0 HG1 THR A 18 8.585 3.986 -23.246 1.00 13.11 H new ATOM 0 HG21 THR A 18 11.249 3.827 -24.989 1.00 0.10 H new ATOM 0 HG22 THR A 18 12.511 4.330 -23.840 1.00 0.10 H new ATOM 0 HG23 THR A 18 11.867 2.672 -23.785 1.00 0.10 H new ATOM 238 N LEU A 19 11.939 6.036 -20.529 1.00 22.55 N ATOM 239 CA LEU A 19 12.960 7.033 -20.229 1.00 2.54 C ATOM 240 C LEU A 19 13.859 6.567 -19.088 1.00 13.34 C ATOM 241 O LEU A 19 14.931 7.128 -18.859 1.00 33.31 O ATOM 242 CB LEU A 19 12.306 8.368 -19.865 1.00 61.35 C ATOM 243 CG LEU A 19 11.996 9.303 -21.034 1.00 54.25 C ATOM 244 CD1 LEU A 19 13.255 9.592 -21.836 1.00 3.42 C ATOM 245 CD2 LEU A 19 10.920 8.702 -21.927 1.00 54.31 C ATOM 0 H LEU A 19 11.033 6.216 -20.096 1.00 22.55 H new ATOM 0 HA LEU A 19 13.574 7.166 -21.119 1.00 2.54 H new ATOM 0 HB2 LEU A 19 11.377 8.162 -19.334 1.00 61.35 H new ATOM 0 HB3 LEU A 19 12.961 8.893 -19.169 1.00 61.35 H new ATOM 0 HG LEU A 19 11.623 10.244 -20.631 1.00 54.25 H new ATOM 0 HD11 LEU A 19 13.014 10.259 -22.664 1.00 3.42 H new ATOM 0 HD12 LEU A 19 13.996 10.066 -21.192 1.00 3.42 H new ATOM 0 HD13 LEU A 19 13.659 8.659 -22.228 1.00 3.42 H new ATOM 0 HD21 LEU A 19 10.712 9.381 -22.754 1.00 54.31 H new ATOM 0 HD22 LEU A 19 11.266 7.746 -22.321 1.00 54.31 H new ATOM 0 HD23 LEU A 19 10.010 8.548 -21.347 1.00 54.31 H new ATOM 257 N VAL A 20 13.415 5.537 -18.375 1.00 61.51 N ATOM 258 CA VAL A 20 14.180 4.992 -17.260 1.00 3.22 C ATOM 259 C VAL A 20 15.355 4.156 -17.755 1.00 42.53 C ATOM 260 O VAL A 20 16.510 4.390 -17.397 1.00 72.32 O ATOM 261 CB VAL A 20 13.297 4.124 -16.344 1.00 3.33 C ATOM 262 CG1 VAL A 20 14.157 3.223 -15.471 1.00 21.12 C ATOM 263 CG2 VAL A 20 12.392 5.000 -15.491 1.00 3.52 C ATOM 0 H VAL A 20 12.529 5.063 -18.550 1.00 61.51 H new ATOM 0 HA VAL A 20 14.557 5.842 -16.691 1.00 3.22 H new ATOM 0 HB VAL A 20 12.667 3.491 -16.969 1.00 3.33 H new ATOM 0 HG11 VAL A 20 13.516 2.617 -14.831 1.00 21.12 H new ATOM 0 HG12 VAL A 20 14.759 2.570 -16.103 1.00 21.12 H new ATOM 0 HG13 VAL A 20 14.814 3.835 -14.852 1.00 21.12 H new ATOM 0 HG21 VAL A 20 11.775 4.370 -14.850 1.00 3.52 H new ATOM 0 HG22 VAL A 20 13.001 5.660 -14.873 1.00 3.52 H new ATOM 0 HG23 VAL A 20 11.750 5.598 -16.138 1.00 3.52 H new ATOM 273 N PRO A 21 15.057 3.158 -18.600 1.00 54.41 N ATOM 274 CA PRO A 21 16.075 2.268 -19.164 1.00 71.44 C ATOM 275 C PRO A 21 16.975 2.979 -20.168 1.00 44.14 C ATOM 276 O PRO A 21 18.089 2.532 -20.445 1.00 12.24 O ATOM 277 CB PRO A 21 15.250 1.182 -19.861 1.00 42.40 C ATOM 278 CG PRO A 21 13.952 1.839 -20.180 1.00 14.54 C ATOM 279 CD PRO A 21 13.702 2.823 -19.070 1.00 31.11 C ATOM 0 HA PRO A 21 16.750 1.885 -18.399 1.00 71.44 H new ATOM 0 HB2 PRO A 21 15.746 0.826 -20.764 1.00 42.40 H new ATOM 0 HB3 PRO A 21 15.107 0.317 -19.214 1.00 42.40 H new ATOM 0 HG2 PRO A 21 13.997 2.343 -21.146 1.00 14.54 H new ATOM 0 HG3 PRO A 21 13.148 1.106 -20.240 1.00 14.54 H new ATOM 0 HD2 PRO A 21 13.171 3.705 -19.427 1.00 31.11 H new ATOM 0 HD3 PRO A 21 13.097 2.387 -18.275 1.00 31.11 H new ATOM 287 N VAL A 22 16.487 4.090 -20.712 1.00 32.44 N ATOM 288 CA VAL A 22 17.248 4.864 -21.684 1.00 44.11 C ATOM 289 C VAL A 22 17.923 6.062 -21.026 1.00 1.15 C ATOM 290 O VAL A 22 18.778 6.712 -21.626 1.00 2.23 O ATOM 291 CB VAL A 22 16.351 5.362 -22.832 1.00 74.34 C ATOM 292 CG1 VAL A 22 17.179 6.085 -23.883 1.00 61.13 C ATOM 293 CG2 VAL A 22 15.585 4.202 -23.451 1.00 21.43 C ATOM 0 H VAL A 22 15.567 4.474 -20.495 1.00 32.44 H new ATOM 0 HA VAL A 22 18.010 4.199 -22.090 1.00 44.11 H new ATOM 0 HB VAL A 22 15.629 6.069 -22.424 1.00 74.34 H new ATOM 0 HG11 VAL A 22 16.527 6.429 -24.686 1.00 61.13 H new ATOM 0 HG12 VAL A 22 17.678 6.941 -23.428 1.00 61.13 H new ATOM 0 HG13 VAL A 22 17.926 5.404 -24.289 1.00 61.13 H new ATOM 0 HG21 VAL A 22 14.956 4.572 -24.261 1.00 21.43 H new ATOM 0 HG22 VAL A 22 16.290 3.469 -23.845 1.00 21.43 H new ATOM 0 HG23 VAL A 22 14.960 3.732 -22.692 1.00 21.43 H new ATOM 303 N GLU A 23 17.532 6.348 -19.787 1.00 65.43 N ATOM 304 CA GLU A 23 18.100 7.469 -19.047 1.00 61.52 C ATOM 305 C GLU A 23 19.614 7.325 -18.920 1.00 0.52 C ATOM 306 O GLU A 23 20.324 8.305 -18.689 1.00 35.31 O ATOM 307 CB GLU A 23 17.467 7.564 -17.657 1.00 61.25 C ATOM 308 CG GLU A 23 18.474 7.806 -16.545 1.00 53.55 C ATOM 309 CD GLU A 23 17.812 8.051 -15.203 1.00 44.10 C ATOM 310 OE1 GLU A 23 16.851 8.846 -15.151 1.00 31.03 O ATOM 311 OE2 GLU A 23 18.257 7.447 -14.205 1.00 31.45 O ATOM 0 H GLU A 23 16.825 5.819 -19.276 1.00 65.43 H new ATOM 0 HA GLU A 23 17.884 8.383 -19.600 1.00 61.52 H new ATOM 0 HB2 GLU A 23 16.735 8.372 -17.655 1.00 61.25 H new ATOM 0 HB3 GLU A 23 16.925 6.641 -17.450 1.00 61.25 H new ATOM 0 HG2 GLU A 23 19.138 6.945 -16.467 1.00 53.55 H new ATOM 0 HG3 GLU A 23 19.095 8.664 -16.802 1.00 53.55 H new