USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 93 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 2 HIS : no HE2:sc= -2.82! C(o=-2.8!,f=-6.7!) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 94:sc= -0.815 USER MOD Single : A 16 SER OG : rot 180:sc= 0.0709 USER MOD ----------------------------------------------------------------- ATOM 8 N HIS A 2 -8.335 -0.410 -4.569 1.00 4.53 N ATOM 9 CA HIS A 2 -7.053 0.228 -4.848 1.00 74.41 C ATOM 10 C HIS A 2 -5.993 -0.225 -3.850 1.00 12.44 C ATOM 11 O HIS A 2 -6.272 -0.381 -2.659 1.00 41.14 O ATOM 12 CB HIS A 2 -7.197 1.748 -4.805 1.00 2.51 C ATOM 13 CG HIS A 2 -5.927 2.461 -4.452 1.00 2.22 C ATOM 14 ND1 HIS A 2 -5.784 3.224 -3.312 1.00 71.04 N ATOM 15 CD2 HIS A 2 -4.737 2.520 -5.094 1.00 61.44 C ATOM 16 CE1 HIS A 2 -4.561 3.722 -3.270 1.00 73.42 C ATOM 17 NE2 HIS A 2 -3.906 3.311 -4.340 1.00 53.04 N ATOM 0 HA HIS A 2 -6.735 -0.070 -5.847 1.00 74.41 H new ATOM 0 HB2 HIS A 2 -7.543 2.099 -5.777 1.00 2.51 H new ATOM 0 HB3 HIS A 2 -7.966 2.011 -4.079 1.00 2.51 H new ATOM 0 HD1 HIS A 2 -6.509 3.379 -2.611 1.00 71.04 H new ATOM 0 HD2 HIS A 2 -4.488 2.035 -6.026 1.00 61.44 H new ATOM 0 HE1 HIS A 2 -4.164 4.358 -2.492 1.00 73.42 H new ATOM 24 N CYS A 3 -4.775 -0.433 -4.340 1.00 32.32 N ATOM 25 CA CYS A 3 -3.673 -0.869 -3.491 1.00 50.31 C ATOM 26 C CYS A 3 -2.350 -0.281 -3.974 1.00 54.02 C ATOM 27 O CYS A 3 -2.147 -0.085 -5.173 1.00 62.33 O ATOM 28 CB CYS A 3 -3.587 -2.396 -3.474 1.00 1.43 C ATOM 29 SG CYS A 3 -5.059 -3.214 -2.780 1.00 22.42 S ATOM 0 H CYS A 3 -4.527 -0.306 -5.321 1.00 32.32 H new ATOM 0 HA CYS A 3 -3.864 -0.511 -2.479 1.00 50.31 H new ATOM 0 HB2 CYS A 3 -3.433 -2.752 -4.493 1.00 1.43 H new ATOM 0 HB3 CYS A 3 -2.712 -2.694 -2.896 1.00 1.43 H new ATOM 33 N ILE A 4 -1.454 -0.001 -3.032 1.00 71.24 N ATOM 34 CA ILE A 4 -0.152 0.564 -3.363 1.00 4.11 C ATOM 35 C ILE A 4 0.937 0.003 -2.452 1.00 34.31 C ATOM 36 O ILE A 4 0.684 -0.310 -1.289 1.00 65.41 O ATOM 37 CB ILE A 4 -0.158 2.100 -3.252 1.00 3.15 C ATOM 38 CG1 ILE A 4 -0.825 2.535 -1.944 1.00 10.01 C ATOM 39 CG2 ILE A 4 -0.872 2.714 -4.445 1.00 71.23 C ATOM 40 CD1 ILE A 4 -0.701 4.016 -1.666 1.00 74.20 C ATOM 0 H ILE A 4 -1.606 -0.156 -2.035 1.00 71.24 H new ATOM 0 HA ILE A 4 0.060 0.285 -4.395 1.00 4.11 H new ATOM 0 HB ILE A 4 0.873 2.454 -3.249 1.00 3.15 H new ATOM 0 HG12 ILE A 4 -1.881 2.267 -1.978 1.00 10.01 H new ATOM 0 HG13 ILE A 4 -0.381 1.980 -1.117 1.00 10.01 H new ATOM 0 HG21 ILE A 4 -0.868 3.800 -4.352 1.00 71.23 H new ATOM 0 HG22 ILE A 4 -0.360 2.426 -5.363 1.00 71.23 H new ATOM 0 HG23 ILE A 4 -1.901 2.356 -4.477 1.00 71.23 H new ATOM 0 HD11 ILE A 4 -1.196 4.252 -0.724 1.00 74.20 H new ATOM 0 HD12 ILE A 4 0.353 4.287 -1.600 1.00 74.20 H new ATOM 0 HD13 ILE A 4 -1.170 4.578 -2.473 1.00 74.20 H new ATOM 51 N GLN A 5 2.146 -0.117 -2.988 1.00 74.43 N ATOM 52 CA GLN A 5 3.273 -0.637 -2.223 1.00 74.10 C ATOM 53 C GLN A 5 4.227 0.485 -1.829 1.00 64.14 C ATOM 54 O GLN A 5 4.478 1.405 -2.608 1.00 23.24 O ATOM 55 CB GLN A 5 4.019 -1.698 -3.033 1.00 50.42 C ATOM 56 CG GLN A 5 4.376 -1.249 -4.441 1.00 52.42 C ATOM 57 CD GLN A 5 5.409 -2.145 -5.095 1.00 51.41 C ATOM 58 OE1 GLN A 5 5.081 -3.204 -5.630 1.00 74.12 O ATOM 59 NE2 GLN A 5 6.668 -1.722 -5.057 1.00 63.03 N ATOM 0 H GLN A 5 2.371 0.139 -3.949 1.00 74.43 H new ATOM 0 HA GLN A 5 2.883 -1.093 -1.313 1.00 74.10 H new ATOM 0 HB2 GLN A 5 4.933 -1.970 -2.505 1.00 50.42 H new ATOM 0 HB3 GLN A 5 3.405 -2.597 -3.092 1.00 50.42 H new ATOM 0 HG2 GLN A 5 3.474 -1.234 -5.053 1.00 52.42 H new ATOM 0 HG3 GLN A 5 4.756 -0.228 -4.407 1.00 52.42 H new ATOM 0 HE21 GLN A 5 6.895 -0.837 -4.603 1.00 63.03 H new ATOM 0 HE22 GLN A 5 7.407 -2.282 -5.482 1.00 63.03 H new ATOM 66 N VAL A 6 4.759 0.404 -0.613 1.00 23.21 N ATOM 67 CA VAL A 6 5.687 1.411 -0.115 1.00 24.02 C ATOM 68 C VAL A 6 6.677 0.805 0.874 1.00 71.13 C ATOM 69 O VAL A 6 6.433 -0.244 1.470 1.00 44.15 O ATOM 70 CB VAL A 6 4.941 2.573 0.569 1.00 30.55 C ATOM 71 CG1 VAL A 6 4.456 3.578 -0.465 1.00 71.51 C ATOM 72 CG2 VAL A 6 3.780 2.045 1.397 1.00 30.05 C ATOM 0 H VAL A 6 4.562 -0.350 0.045 1.00 23.21 H new ATOM 0 HA VAL A 6 6.230 1.796 -0.978 1.00 24.02 H new ATOM 0 HB VAL A 6 5.633 3.083 1.239 1.00 30.55 H new ATOM 0 HG11 VAL A 6 3.932 4.391 0.036 1.00 71.51 H new ATOM 0 HG12 VAL A 6 5.310 3.979 -1.011 1.00 71.51 H new ATOM 0 HG13 VAL A 6 3.779 3.085 -1.162 1.00 71.51 H new ATOM 0 HG21 VAL A 6 3.264 2.879 1.873 1.00 30.05 H new ATOM 0 HG22 VAL A 6 3.085 1.510 0.750 1.00 30.05 H new ATOM 0 HG23 VAL A 6 4.158 1.367 2.163 1.00 30.05 H new ATOM 82 N PRO A 7 7.821 1.482 1.055 1.00 24.24 N ATOM 83 CA PRO A 7 8.871 1.031 1.974 1.00 22.41 C ATOM 84 C PRO A 7 8.453 1.149 3.434 1.00 1.40 C ATOM 85 O PRO A 7 7.757 2.082 3.833 1.00 73.22 O ATOM 86 CB PRO A 7 10.037 1.975 1.671 1.00 21.03 C ATOM 87 CG PRO A 7 9.396 3.205 1.126 1.00 2.42 C ATOM 88 CD PRO A 7 8.177 2.740 0.379 1.00 52.42 C ATOM 0 HA PRO A 7 9.111 -0.023 1.833 1.00 22.41 H new ATOM 0 HB2 PRO A 7 10.613 2.194 2.570 1.00 21.03 H new ATOM 0 HB3 PRO A 7 10.726 1.535 0.950 1.00 21.03 H new ATOM 0 HG2 PRO A 7 9.124 3.891 1.928 1.00 2.42 H new ATOM 0 HG3 PRO A 7 10.078 3.741 0.465 1.00 2.42 H new ATOM 0 HD2 PRO A 7 7.369 3.469 0.436 1.00 52.42 H new ATOM 0 HD3 PRO A 7 8.390 2.582 -0.678 1.00 52.42 H new ATOM 93 N PRO A 8 8.891 0.183 4.257 1.00 74.33 N ATOM 94 CA PRO A 8 9.721 -0.934 3.795 1.00 74.12 C ATOM 95 C PRO A 8 8.948 -1.903 2.906 1.00 43.34 C ATOM 96 O PRO A 8 7.724 -1.833 2.816 1.00 32.34 O ATOM 97 CB PRO A 8 10.145 -1.621 5.095 1.00 44.34 C ATOM 98 CG PRO A 8 9.078 -1.273 6.073 1.00 20.53 C ATOM 99 CD PRO A 8 8.606 0.105 5.699 1.00 54.43 C ATOM 0 HA PRO A 8 10.557 -0.595 3.184 1.00 74.12 H new ATOM 0 HB2 PRO A 8 10.225 -2.700 4.964 1.00 44.34 H new ATOM 0 HB3 PRO A 8 11.120 -1.267 5.430 1.00 44.34 H new ATOM 0 HG2 PRO A 8 8.259 -1.991 6.029 1.00 20.53 H new ATOM 0 HG3 PRO A 8 9.463 -1.290 7.093 1.00 20.53 H new ATOM 0 HD2 PRO A 8 7.544 0.236 5.906 1.00 54.43 H new ATOM 0 HD3 PRO A 8 9.137 0.877 6.256 1.00 54.43 H new ATOM 104 N MET A 9 9.672 -2.804 2.252 1.00 63.13 N ATOM 105 CA MET A 9 9.053 -3.788 1.372 1.00 44.04 C ATOM 106 C MET A 9 7.772 -4.340 1.989 1.00 14.33 C ATOM 107 O MET A 9 6.791 -4.587 1.287 1.00 24.21 O ATOM 108 CB MET A 9 10.028 -4.933 1.085 1.00 0.31 C ATOM 109 CG MET A 9 9.541 -5.891 0.011 1.00 50.32 C ATOM 110 SD MET A 9 9.487 -5.133 -1.623 1.00 71.14 S ATOM 111 CE MET A 9 10.537 -6.251 -2.550 1.00 10.34 C ATOM 0 H MET A 9 10.688 -2.873 2.314 1.00 63.13 H new ATOM 0 HA MET A 9 8.800 -3.292 0.435 1.00 44.04 H new ATOM 0 HB2 MET A 9 10.987 -4.515 0.779 1.00 0.31 H new ATOM 0 HB3 MET A 9 10.202 -5.490 2.005 1.00 0.31 H new ATOM 0 HG2 MET A 9 10.196 -6.762 -0.018 1.00 50.32 H new ATOM 0 HG3 MET A 9 8.546 -6.250 0.274 1.00 50.32 H new ATOM 0 HE1 MET A 9 10.603 -5.914 -3.585 1.00 10.34 H new ATOM 0 HE2 MET A 9 11.534 -6.264 -2.109 1.00 10.34 H new ATOM 0 HE3 MET A 9 10.114 -7.255 -2.521 1.00 10.34 H new ATOM 119 N ALA A 10 7.787 -4.528 3.305 1.00 74.20 N ATOM 120 CA ALA A 10 6.625 -5.048 4.014 1.00 30.21 C ATOM 121 C ALA A 10 5.711 -3.917 4.473 1.00 35.33 C ATOM 122 O ALA A 10 5.599 -3.639 5.668 1.00 21.30 O ATOM 123 CB ALA A 10 7.066 -5.888 5.204 1.00 33.12 C ATOM 0 H ALA A 10 8.591 -4.328 3.901 1.00 74.20 H new ATOM 0 HA ALA A 10 6.062 -5.679 3.326 1.00 30.21 H new ATOM 0 HB1 ALA A 10 6.188 -6.270 5.725 1.00 33.12 H new ATOM 0 HB2 ALA A 10 7.673 -6.723 4.855 1.00 33.12 H new ATOM 0 HB3 ALA A 10 7.653 -5.273 5.886 1.00 33.12 H new ATOM 129 N THR A 11 5.057 -3.265 3.516 1.00 60.44 N ATOM 130 CA THR A 11 4.153 -2.163 3.820 1.00 41.22 C ATOM 131 C THR A 11 3.245 -1.853 2.637 1.00 22.53 C ATOM 132 O THR A 11 3.637 -1.148 1.708 1.00 44.32 O ATOM 133 CB THR A 11 4.932 -0.889 4.202 1.00 21.44 C ATOM 134 OG1 THR A 11 6.182 -1.241 4.806 1.00 75.14 O ATOM 135 CG2 THR A 11 4.123 -0.031 5.164 1.00 53.45 C ATOM 0 H THR A 11 5.137 -3.482 2.523 1.00 60.44 H new ATOM 0 HA THR A 11 3.544 -2.478 4.668 1.00 41.22 H new ATOM 0 HB THR A 11 5.117 -0.316 3.294 1.00 21.44 H new ATOM 0 HG1 THR A 11 6.882 -1.264 4.120 1.00 75.14 H new ATOM 0 HG21 THR A 11 4.692 0.863 5.420 1.00 53.45 H new ATOM 0 HG22 THR A 11 3.184 0.259 4.692 1.00 53.45 H new ATOM 0 HG23 THR A 11 3.913 -0.600 6.070 1.00 53.45 H new ATOM 143 N GLU A 12 2.026 -2.386 2.678 1.00 60.15 N ATOM 144 CA GLU A 12 1.062 -2.166 1.607 1.00 44.23 C ATOM 145 C GLU A 12 -0.287 -1.725 2.171 1.00 10.31 C ATOM 146 O GLU A 12 -0.752 -2.257 3.178 1.00 23.45 O ATOM 147 CB GLU A 12 0.887 -3.440 0.777 1.00 15.32 C ATOM 148 CG GLU A 12 0.877 -3.192 -0.722 1.00 61.35 C ATOM 149 CD GLU A 12 0.666 -4.464 -1.522 1.00 5.22 C ATOM 150 OE1 GLU A 12 -0.450 -5.019 -1.468 1.00 61.45 O ATOM 151 OE2 GLU A 12 1.619 -4.903 -2.200 1.00 1.02 O ATOM 0 H GLU A 12 1.685 -2.972 3.440 1.00 60.15 H new ATOM 0 HA GLU A 12 1.446 -1.373 0.965 1.00 44.23 H new ATOM 0 HB2 GLU A 12 1.693 -4.134 1.017 1.00 15.32 H new ATOM 0 HB3 GLU A 12 -0.046 -3.925 1.063 1.00 15.32 H new ATOM 0 HG2 GLU A 12 0.088 -2.480 -0.964 1.00 61.35 H new ATOM 0 HG3 GLU A 12 1.821 -2.734 -1.017 1.00 61.35 H new ATOM 156 N ILE A 13 -0.906 -0.751 1.514 1.00 1.51 N ATOM 157 CA ILE A 13 -2.199 -0.239 1.950 1.00 13.54 C ATOM 158 C ILE A 13 -3.253 -0.409 0.861 1.00 23.32 C ATOM 159 O ILE A 13 -3.066 0.036 -0.272 1.00 31.33 O ATOM 160 CB ILE A 13 -2.114 1.249 2.338 1.00 13.25 C ATOM 161 CG1 ILE A 13 -3.490 1.768 2.758 1.00 20.33 C ATOM 162 CG2 ILE A 13 -1.564 2.068 1.181 1.00 73.25 C ATOM 163 CD1 ILE A 13 -3.436 3.060 3.544 1.00 23.00 C ATOM 0 H ILE A 13 -0.534 -0.300 0.678 1.00 1.51 H new ATOM 0 HA ILE A 13 -2.488 -0.819 2.827 1.00 13.54 H new ATOM 0 HB ILE A 13 -1.434 1.350 3.184 1.00 13.25 H new ATOM 0 HG12 ILE A 13 -4.099 1.920 1.867 1.00 20.33 H new ATOM 0 HG13 ILE A 13 -3.988 1.007 3.359 1.00 20.33 H new ATOM 0 HG21 ILE A 13 -1.510 3.117 1.471 1.00 73.25 H new ATOM 0 HG22 ILE A 13 -0.567 1.711 0.924 1.00 73.25 H new ATOM 0 HG23 ILE A 13 -2.220 1.964 0.317 1.00 73.25 H new ATOM 0 HD11 ILE A 13 -4.448 3.368 3.808 1.00 23.00 H new ATOM 0 HD12 ILE A 13 -2.854 2.909 4.453 1.00 23.00 H new ATOM 0 HD13 ILE A 13 -2.967 3.835 2.938 1.00 23.00 H new ATOM 174 N CYS A 14 -4.360 -1.054 1.211 1.00 21.24 N ATOM 175 CA CYS A 14 -5.445 -1.283 0.266 1.00 52.31 C ATOM 176 C CYS A 14 -6.686 -0.489 0.660 1.00 55.11 C ATOM 177 O CYS A 14 -7.282 -0.726 1.711 1.00 51.31 O ATOM 178 CB CYS A 14 -5.782 -2.774 0.194 1.00 62.04 C ATOM 179 SG CYS A 14 -4.677 -3.734 -0.891 1.00 41.31 S ATOM 0 H CYS A 14 -4.529 -1.428 2.145 1.00 21.24 H new ATOM 0 HA CYS A 14 -5.115 -0.944 -0.716 1.00 52.31 H new ATOM 0 HB2 CYS A 14 -5.741 -3.194 1.199 1.00 62.04 H new ATOM 0 HB3 CYS A 14 -6.807 -2.887 -0.158 1.00 62.04 H new ATOM 183 N PHE A 15 -7.072 0.457 -0.192 1.00 0.15 N ATOM 184 CA PHE A 15 -8.242 1.287 0.067 1.00 1.03 C ATOM 185 C PHE A 15 -9.527 0.480 -0.088 1.00 35.33 C ATOM 186 O PHE A 15 -9.494 -0.694 -0.456 1.00 33.32 O ATOM 187 CB PHE A 15 -8.263 2.487 -0.883 1.00 22.11 C ATOM 188 CG PHE A 15 -7.542 3.690 -0.345 1.00 60.22 C ATOM 189 CD1 PHE A 15 -6.212 3.605 0.037 1.00 74.44 C ATOM 190 CD2 PHE A 15 -8.194 4.906 -0.219 1.00 35.52 C ATOM 191 CE1 PHE A 15 -5.547 4.710 0.530 1.00 4.40 C ATOM 192 CE2 PHE A 15 -7.534 6.014 0.274 1.00 2.13 C ATOM 193 CZ PHE A 15 -6.209 5.916 0.651 1.00 51.44 C ATOM 0 H PHE A 15 -6.591 0.667 -1.067 1.00 0.15 H new ATOM 0 HA PHE A 15 -8.181 1.646 1.094 1.00 1.03 H new ATOM 0 HB2 PHE A 15 -7.812 2.197 -1.832 1.00 22.11 H new ATOM 0 HB3 PHE A 15 -9.298 2.757 -1.092 1.00 22.11 H new ATOM 0 HD1 PHE A 15 -5.690 2.664 -0.052 1.00 74.44 H new ATOM 0 HD2 PHE A 15 -9.231 4.988 -0.510 1.00 35.52 H new ATOM 0 HE1 PHE A 15 -4.510 4.631 0.821 1.00 4.40 H new ATOM 0 HE2 PHE A 15 -8.053 6.957 0.365 1.00 2.13 H new ATOM 0 HZ PHE A 15 -5.692 6.781 1.040 1.00 51.44 H new ATOM 202 N SER A 16 -10.658 1.118 0.198 1.00 73.22 N ATOM 203 CA SER A 16 -11.955 0.459 0.094 1.00 51.50 C ATOM 204 C SER A 16 -12.486 0.524 -1.334 1.00 13.12 C ATOM 205 O SER A 16 -13.584 0.047 -1.622 1.00 72.11 O ATOM 206 CB SER A 16 -12.957 1.105 1.054 1.00 64.13 C ATOM 207 OG SER A 16 -12.683 2.484 1.224 1.00 64.03 O ATOM 0 H SER A 16 -10.702 2.090 0.503 1.00 73.22 H new ATOM 0 HA SER A 16 -11.825 -0.589 0.366 1.00 51.50 H new ATOM 0 HB2 SER A 16 -13.969 0.977 0.669 1.00 64.13 H new ATOM 0 HB3 SER A 16 -12.917 0.601 2.020 1.00 64.13 H new ATOM 0 HG SER A 16 -13.338 2.874 1.840 1.00 64.03 H new ATOM 212 N ASP A 17 -11.700 1.122 -2.224 1.00 22.35 N ATOM 213 CA ASP A 17 -12.090 1.251 -3.623 1.00 64.23 C ATOM 214 C ASP A 17 -11.153 0.450 -4.524 1.00 41.13 C ATOM 215 O ASP A 17 -10.883 0.844 -5.660 1.00 4.12 O ATOM 216 CB ASP A 17 -12.087 2.721 -4.043 1.00 21.44 C ATOM 217 CG ASP A 17 -10.686 3.277 -4.194 1.00 35.21 C ATOM 218 OD1 ASP A 17 -9.852 3.037 -3.296 1.00 51.42 O ATOM 219 OD2 ASP A 17 -10.423 3.954 -5.211 1.00 43.33 O ATOM 0 H ASP A 17 -10.790 1.525 -2.001 1.00 22.35 H new ATOM 0 HA ASP A 17 -13.099 0.853 -3.731 1.00 64.23 H new ATOM 0 HB2 ASP A 17 -12.620 2.827 -4.988 1.00 21.44 H new ATOM 0 HB3 ASP A 17 -12.630 3.308 -3.303 1.00 21.44 H new