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= -1.65 K(o=-1.7,f=-4.5!) 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 88:sc= -0.769 USER MOD Single : A 16 SER OG : rot 180:sc= 0.0555 USER MOD ----------------------------------------------------------------- ATOM 8 N HIS A 2 -8.248 -0.686 -4.984 1.00 55.44 N ATOM 9 CA HIS A 2 -6.942 -0.147 -5.350 1.00 21.14 C ATOM 10 C HIS A 2 -5.971 -0.233 -4.177 1.00 44.52 C ATOM 11 O HIS A 2 -6.363 -0.085 -3.019 1.00 40.31 O ATOM 12 CB HIS A 2 -7.076 1.305 -5.810 1.00 32.21 C ATOM 13 CG HIS A 2 -5.854 2.131 -5.551 1.00 23.00 C ATOM 14 ND1 HIS A 2 -5.763 3.035 -4.513 1.00 62.43 N ATOM 15 CD2 HIS A 2 -4.669 2.187 -6.201 1.00 63.43 C ATOM 16 CE1 HIS A 2 -4.575 3.609 -4.537 1.00 14.45 C ATOM 17 NE2 HIS A 2 -3.891 3.112 -5.552 1.00 11.52 N ATOM 0 HA HIS A 2 -6.547 -0.745 -6.171 1.00 21.14 H new ATOM 0 HB2 HIS A 2 -7.295 1.320 -6.878 1.00 32.21 H new ATOM 0 HB3 HIS A 2 -7.927 1.761 -5.303 1.00 32.21 H new ATOM 0 HD1 HIS A 2 -6.499 3.229 -3.834 1.00 62.43 H new ATOM 0 HD2 HIS A 2 -4.388 1.610 -7.070 1.00 63.43 H new ATOM 0 HE1 HIS A 2 -4.222 4.358 -3.844 1.00 14.45 H new ATOM 24 N CYS A 3 -4.700 -0.475 -4.484 1.00 22.05 N ATOM 25 CA CYS A 3 -3.673 -0.582 -3.455 1.00 43.24 C ATOM 26 C CYS A 3 -2.362 0.040 -3.929 1.00 73.24 C ATOM 27 O CYS A 3 -2.201 0.347 -5.111 1.00 54.25 O ATOM 28 CB CYS A 3 -3.447 -2.049 -3.081 1.00 51.31 C ATOM 29 SG CYS A 3 -4.957 -2.923 -2.558 1.00 51.31 S ATOM 0 H CYS A 3 -4.358 -0.601 -5.437 1.00 22.05 H new ATOM 0 HA CYS A 3 -4.017 -0.038 -2.575 1.00 43.24 H new ATOM 0 HB2 CYS A 3 -3.017 -2.569 -3.937 1.00 51.31 H new ATOM 0 HB3 CYS A 3 -2.714 -2.099 -2.276 1.00 51.31 H new ATOM 33 N ILE A 4 -1.430 0.221 -3.000 1.00 40.24 N ATOM 34 CA ILE A 4 -0.134 0.805 -3.324 1.00 3.34 C ATOM 35 C ILE A 4 0.966 0.227 -2.439 1.00 4.31 C ATOM 36 O ILE A 4 0.731 -0.101 -1.276 1.00 54.41 O ATOM 37 CB ILE A 4 -0.151 2.337 -3.166 1.00 50.14 C ATOM 38 CG1 ILE A 4 -0.695 2.724 -1.789 1.00 61.14 C ATOM 39 CG2 ILE A 4 -0.984 2.973 -4.269 1.00 12.52 C ATOM 40 CD1 ILE A 4 -0.730 4.217 -1.551 1.00 14.24 C ATOM 0 H ILE A 4 -1.548 -0.028 -2.018 1.00 40.24 H new ATOM 0 HA ILE A 4 0.072 0.557 -4.365 1.00 3.34 H new ATOM 0 HB ILE A 4 0.871 2.708 -3.249 1.00 50.14 H new ATOM 0 HG12 ILE A 4 -1.703 2.323 -1.680 1.00 61.14 H new ATOM 0 HG13 ILE A 4 -0.081 2.256 -1.020 1.00 61.14 H new ATOM 0 HG21 ILE A 4 -0.987 4.056 -4.144 1.00 12.52 H new ATOM 0 HG22 ILE A 4 -0.556 2.721 -5.239 1.00 12.52 H new ATOM 0 HG23 ILE A 4 -2.006 2.599 -4.215 1.00 12.52 H new ATOM 0 HD11 ILE A 4 -1.127 4.418 -0.556 1.00 14.24 H new ATOM 0 HD12 ILE A 4 0.279 4.621 -1.628 1.00 14.24 H new ATOM 0 HD13 ILE A 4 -1.368 4.690 -2.298 1.00 14.24 H new ATOM 51 N GLN A 5 2.166 0.105 -2.998 1.00 75.13 N ATOM 52 CA GLN A 5 3.301 -0.432 -2.259 1.00 1.14 C ATOM 53 C GLN A 5 4.166 0.691 -1.696 1.00 53.01 C ATOM 54 O GLN A 5 4.387 1.707 -2.355 1.00 51.33 O ATOM 55 CB GLN A 5 4.143 -1.335 -3.161 1.00 40.04 C ATOM 56 CG GLN A 5 4.840 -0.589 -4.289 1.00 74.51 C ATOM 57 CD GLN A 5 5.526 -1.522 -5.268 1.00 35.04 C ATOM 58 OE1 GLN A 5 4.872 -2.254 -6.010 1.00 21.12 O ATOM 59 NE2 GLN A 5 6.854 -1.497 -5.277 1.00 41.11 N ATOM 0 H GLN A 5 2.376 0.371 -3.960 1.00 75.13 H new ATOM 0 HA GLN A 5 2.914 -1.020 -1.427 1.00 1.14 H new ATOM 0 HB2 GLN A 5 4.893 -1.843 -2.555 1.00 40.04 H new ATOM 0 HB3 GLN A 5 3.503 -2.107 -3.588 1.00 40.04 H new ATOM 0 HG2 GLN A 5 4.110 0.019 -4.823 1.00 74.51 H new ATOM 0 HG3 GLN A 5 5.577 0.095 -3.867 1.00 74.51 H new ATOM 0 HE21 GLN A 5 7.357 -0.874 -4.644 1.00 41.11 H new ATOM 0 HE22 GLN A 5 7.371 -2.100 -5.916 1.00 41.11 H new ATOM 66 N VAL A 6 4.651 0.502 -0.473 1.00 51.41 N ATOM 67 CA VAL A 6 5.492 1.499 0.179 1.00 21.33 C ATOM 68 C VAL A 6 6.477 0.843 1.139 1.00 54.44 C ATOM 69 O VAL A 6 6.277 -0.279 1.604 1.00 11.24 O ATOM 70 CB VAL A 6 4.646 2.527 0.952 1.00 54.34 C ATOM 71 CG1 VAL A 6 4.126 3.606 0.013 1.00 30.13 C ATOM 72 CG2 VAL A 6 3.497 1.839 1.673 1.00 73.21 C ATOM 0 H VAL A 6 4.476 -0.333 0.086 1.00 51.41 H new ATOM 0 HA VAL A 6 6.044 2.012 -0.609 1.00 21.33 H new ATOM 0 HB VAL A 6 5.280 3.003 1.699 1.00 54.34 H new ATOM 0 HG11 VAL A 6 3.530 4.323 0.577 1.00 30.13 H new ATOM 0 HG12 VAL A 6 4.967 4.119 -0.453 1.00 30.13 H new ATOM 0 HG13 VAL A 6 3.507 3.149 -0.759 1.00 30.13 H new ATOM 0 HG21 VAL A 6 2.910 2.581 2.214 1.00 73.21 H new ATOM 0 HG22 VAL A 6 2.861 1.334 0.946 1.00 73.21 H new ATOM 0 HG23 VAL A 6 3.895 1.108 2.377 1.00 73.21 H new ATOM 82 N PRO A 7 7.569 1.560 1.446 1.00 4.03 N ATOM 83 CA PRO A 7 8.609 1.068 2.356 1.00 64.24 C ATOM 84 C PRO A 7 8.128 0.999 3.801 1.00 4.32 C ATOM 85 O PRO A 7 7.359 1.839 4.266 1.00 45.53 O ATOM 86 CB PRO A 7 9.726 2.105 2.213 1.00 70.11 C ATOM 87 CG PRO A 7 9.033 3.349 1.777 1.00 14.44 C ATOM 88 CD PRO A 7 7.874 2.904 0.929 1.00 63.14 C ATOM 0 HA PRO A 7 8.919 0.052 2.110 1.00 64.24 H new ATOM 0 HB2 PRO A 7 10.251 2.254 3.156 1.00 70.11 H new ATOM 0 HB3 PRO A 7 10.469 1.788 1.481 1.00 70.11 H new ATOM 0 HG2 PRO A 7 8.689 3.925 2.636 1.00 14.44 H new ATOM 0 HG3 PRO A 7 9.706 3.992 1.211 1.00 14.44 H new ATOM 0 HD2 PRO A 7 7.022 3.576 1.029 1.00 63.14 H new ATOM 0 HD3 PRO A 7 8.137 2.878 -0.129 1.00 63.14 H new ATOM 93 N PRO A 8 8.591 -0.028 4.531 1.00 12.32 N ATOM 94 CA PRO A 8 9.507 -1.036 3.989 1.00 74.13 C ATOM 95 C PRO A 8 8.830 -1.942 2.964 1.00 62.35 C ATOM 96 O PRO A 8 7.608 -1.933 2.827 1.00 14.23 O ATOM 97 CB PRO A 8 9.921 -1.840 5.222 1.00 51.11 C ATOM 98 CG PRO A 8 8.796 -1.666 6.184 1.00 52.50 C ATOM 99 CD PRO A 8 8.257 -0.284 5.941 1.00 15.03 C ATOM 0 HA PRO A 8 10.345 -0.583 3.459 1.00 74.13 H new ATOM 0 HB2 PRO A 8 10.073 -2.891 4.976 1.00 51.11 H new ATOM 0 HB3 PRO A 8 10.858 -1.471 5.638 1.00 51.11 H new ATOM 0 HG2 PRO A 8 8.025 -2.420 6.024 1.00 52.50 H new ATOM 0 HG3 PRO A 8 9.141 -1.776 7.212 1.00 52.50 H new ATOM 0 HD2 PRO A 8 7.182 -0.236 6.114 1.00 15.03 H new ATOM 0 HD3 PRO A 8 8.719 0.449 6.602 1.00 15.03 H new ATOM 104 N MET A 9 9.635 -2.721 2.249 1.00 62.44 N ATOM 105 CA MET A 9 9.112 -3.635 1.239 1.00 53.25 C ATOM 106 C MET A 9 7.842 -4.322 1.731 1.00 12.42 C ATOM 107 O MET A 9 6.906 -4.540 0.964 1.00 43.14 O ATOM 108 CB MET A 9 10.164 -4.683 0.876 1.00 71.14 C ATOM 109 CG MET A 9 9.867 -5.419 -0.422 1.00 1.04 C ATOM 110 SD MET A 9 10.191 -4.413 -1.882 1.00 12.21 S ATOM 111 CE MET A 9 8.869 -4.950 -2.963 1.00 11.11 C ATOM 0 H MET A 9 10.650 -2.738 2.350 1.00 62.44 H new ATOM 0 HA MET A 9 8.867 -3.053 0.351 1.00 53.25 H new ATOM 0 HB2 MET A 9 11.136 -4.197 0.794 1.00 71.14 H new ATOM 0 HB3 MET A 9 10.237 -5.408 1.687 1.00 71.14 H new ATOM 0 HG2 MET A 9 10.472 -6.324 -0.468 1.00 1.04 H new ATOM 0 HG3 MET A 9 8.823 -5.733 -0.426 1.00 1.04 H new ATOM 0 HE1 MET A 9 8.934 -4.416 -3.911 1.00 11.11 H new ATOM 0 HE2 MET A 9 8.959 -6.021 -3.143 1.00 11.11 H new ATOM 0 HE3 MET A 9 7.908 -4.740 -2.494 1.00 11.11 H new ATOM 119 N ALA A 10 7.818 -4.659 3.016 1.00 15.00 N ATOM 120 CA ALA A 10 6.663 -5.319 3.612 1.00 74.34 C ATOM 121 C ALA A 10 5.664 -4.299 4.150 1.00 44.11 C ATOM 122 O ALA A 10 5.489 -4.167 5.361 1.00 0.21 O ATOM 123 CB ALA A 10 7.106 -6.263 4.719 1.00 24.53 C ATOM 0 H ALA A 10 8.586 -4.486 3.665 1.00 15.00 H new ATOM 0 HA ALA A 10 6.166 -5.899 2.834 1.00 74.34 H new ATOM 0 HB1 ALA A 10 6.233 -6.748 5.154 1.00 24.53 H new ATOM 0 HB2 ALA A 10 7.774 -7.019 4.307 1.00 24.53 H new ATOM 0 HB3 ALA A 10 7.630 -5.699 5.491 1.00 24.53 H new ATOM 129 N THR A 11 5.011 -3.581 3.242 1.00 62.31 N ATOM 130 CA THR A 11 4.032 -2.572 3.625 1.00 71.04 C ATOM 131 C THR A 11 3.154 -2.179 2.442 1.00 62.32 C ATOM 132 O THR A 11 3.553 -1.373 1.604 1.00 33.21 O ATOM 133 CB THR A 11 4.715 -1.310 4.183 1.00 1.44 C ATOM 134 OG1 THR A 11 5.959 -1.658 4.801 1.00 44.42 O ATOM 135 CG2 THR A 11 3.819 -0.613 5.197 1.00 55.22 C ATOM 0 H THR A 11 5.143 -3.680 2.235 1.00 62.31 H new ATOM 0 HA THR A 11 3.411 -3.015 4.403 1.00 71.04 H new ATOM 0 HB THR A 11 4.900 -0.628 3.353 1.00 1.44 H new ATOM 0 HG1 THR A 11 6.673 -1.642 4.130 1.00 44.42 H new ATOM 0 HG21 THR A 11 4.323 0.276 5.577 1.00 55.22 H new ATOM 0 HG22 THR A 11 2.884 -0.323 4.718 1.00 55.22 H new ATOM 0 HG23 THR A 11 3.608 -1.292 6.023 1.00 55.22 H new ATOM 143 N GLU A 12 1.958 -2.755 2.383 1.00 71.41 N ATOM 144 CA GLU A 12 1.024 -2.465 1.301 1.00 42.22 C ATOM 145 C GLU A 12 -0.308 -1.964 1.853 1.00 24.54 C ATOM 146 O GLU A 12 -0.988 -2.670 2.597 1.00 31.43 O ATOM 147 CB GLU A 12 0.796 -3.712 0.445 1.00 55.43 C ATOM 148 CG GLU A 12 1.828 -3.890 -0.658 1.00 5.44 C ATOM 149 CD GLU A 12 1.881 -5.310 -1.182 1.00 61.33 C ATOM 150 OE1 GLU A 12 0.825 -5.825 -1.609 1.00 15.44 O ATOM 151 OE2 GLU A 12 2.976 -5.909 -1.169 1.00 44.21 O ATOM 0 H GLU A 12 1.613 -3.425 3.071 1.00 71.41 H new ATOM 0 HA GLU A 12 1.459 -1.682 0.680 1.00 42.22 H new ATOM 0 HB2 GLU A 12 0.809 -4.592 1.089 1.00 55.43 H new ATOM 0 HB3 GLU A 12 -0.196 -3.659 -0.003 1.00 55.43 H new ATOM 0 HG2 GLU A 12 1.597 -3.212 -1.480 1.00 5.44 H new ATOM 0 HG3 GLU A 12 2.811 -3.609 -0.280 1.00 5.44 H new ATOM 156 N ILE A 13 -0.673 -0.741 1.482 1.00 73.53 N ATOM 157 CA ILE A 13 -1.922 -0.146 1.938 1.00 31.02 C ATOM 158 C ILE A 13 -2.965 -0.133 0.824 1.00 42.04 C ATOM 159 O ILE A 13 -2.688 0.301 -0.294 1.00 54.05 O ATOM 160 CB ILE A 13 -1.710 1.294 2.442 1.00 44.41 C ATOM 161 CG1 ILE A 13 -3.017 1.860 3.000 1.00 52.22 C ATOM 162 CG2 ILE A 13 -1.178 2.175 1.321 1.00 20.54 C ATOM 163 CD1 ILE A 13 -2.838 3.157 3.760 1.00 73.12 C ATOM 0 H ILE A 13 -0.121 -0.143 0.867 1.00 73.53 H new ATOM 0 HA ILE A 13 -2.281 -0.762 2.762 1.00 31.02 H new ATOM 0 HB ILE A 13 -0.973 1.278 3.244 1.00 44.41 H new ATOM 0 HG12 ILE A 13 -3.713 2.023 2.177 1.00 52.22 H new ATOM 0 HG13 ILE A 13 -3.471 1.121 3.660 1.00 52.22 H new ATOM 0 HG21 ILE A 13 -1.033 3.189 1.693 1.00 20.54 H new ATOM 0 HG22 ILE A 13 -0.226 1.779 0.968 1.00 20.54 H new ATOM 0 HG23 ILE A 13 -1.893 2.189 0.498 1.00 20.54 H new ATOM 0 HD11 ILE A 13 -3.805 3.500 4.127 1.00 73.12 H new ATOM 0 HD12 ILE A 13 -2.167 2.995 4.603 1.00 73.12 H new ATOM 0 HD13 ILE A 13 -2.413 3.911 3.098 1.00 73.12 H new ATOM 174 N CYS A 14 -4.164 -0.610 1.138 1.00 23.24 N ATOM 175 CA CYS A 14 -5.249 -0.652 0.166 1.00 72.05 C ATOM 176 C CYS A 14 -6.304 0.406 0.479 1.00 45.13 C ATOM 177 O CYS A 14 -6.372 0.915 1.598 1.00 34.34 O ATOM 178 CB CYS A 14 -5.893 -2.039 0.149 1.00 11.20 C ATOM 179 SG CYS A 14 -4.860 -3.330 -0.615 1.00 0.13 S ATOM 0 H CYS A 14 -4.409 -0.973 2.059 1.00 23.24 H new ATOM 0 HA CYS A 14 -4.829 -0.441 -0.817 1.00 72.05 H new ATOM 0 HB2 CYS A 14 -6.124 -2.333 1.173 1.00 11.20 H new ATOM 0 HB3 CYS A 14 -6.840 -1.981 -0.388 1.00 11.20 H new ATOM 183 N PHE A 15 -7.121 0.731 -0.516 1.00 14.51 N ATOM 184 CA PHE A 15 -8.170 1.730 -0.347 1.00 34.32 C ATOM 185 C PHE A 15 -9.537 1.064 -0.214 1.00 2.41 C ATOM 186 O PHE A 15 -9.645 -0.162 -0.214 1.00 33.31 O ATOM 187 CB PHE A 15 -8.178 2.700 -1.532 1.00 43.42 C ATOM 188 CG PHE A 15 -7.109 3.752 -1.450 1.00 50.52 C ATOM 189 CD1 PHE A 15 -5.772 3.397 -1.381 1.00 44.21 C ATOM 190 CD2 PHE A 15 -7.442 5.097 -1.442 1.00 71.22 C ATOM 191 CE1 PHE A 15 -4.786 4.362 -1.306 1.00 74.13 C ATOM 192 CE2 PHE A 15 -6.461 6.067 -1.368 1.00 54.53 C ATOM 193 CZ PHE A 15 -5.131 5.700 -1.299 1.00 62.44 C ATOM 0 H PHE A 15 -7.078 0.318 -1.448 1.00 14.51 H new ATOM 0 HA PHE A 15 -7.963 2.286 0.567 1.00 34.32 H new ATOM 0 HB2 PHE A 15 -8.051 2.135 -2.455 1.00 43.42 H new ATOM 0 HB3 PHE A 15 -9.152 3.186 -1.587 1.00 43.42 H new ATOM 0 HD1 PHE A 15 -5.497 2.353 -1.386 1.00 44.21 H new ATOM 0 HD2 PHE A 15 -8.480 5.390 -1.494 1.00 71.22 H new ATOM 0 HE1 PHE A 15 -3.747 4.071 -1.253 1.00 74.13 H new ATOM 0 HE2 PHE A 15 -6.734 7.112 -1.364 1.00 54.53 H new ATOM 0 HZ PHE A 15 -4.363 6.457 -1.240 1.00 62.44 H new ATOM 202 N SER A 16 -10.578 1.883 -0.098 1.00 22.41 N ATOM 203 CA SER A 16 -11.939 1.374 0.042 1.00 42.41 C ATOM 204 C SER A 16 -12.338 0.552 -1.178 1.00 74.25 C ATOM 205 O SER A 16 -12.886 -0.543 -1.050 1.00 20.30 O ATOM 206 CB SER A 16 -12.920 2.532 0.237 1.00 74.24 C ATOM 207 OG SER A 16 -12.475 3.696 -0.437 1.00 12.11 O ATOM 0 H SER A 16 -10.506 2.900 -0.098 1.00 22.41 H new ATOM 0 HA SER A 16 -11.973 0.728 0.919 1.00 42.41 H new ATOM 0 HB2 SER A 16 -13.904 2.246 -0.135 1.00 74.24 H new ATOM 0 HB3 SER A 16 -13.031 2.744 1.300 1.00 74.24 H new ATOM 0 HG SER A 16 -13.120 4.421 -0.298 1.00 12.11 H new ATOM 212 N ASP A 17 -12.062 1.088 -2.361 1.00 61.54 N ATOM 213 CA ASP A 17 -12.392 0.405 -3.607 1.00 41.21 C ATOM 214 C ASP A 17 -11.841 -1.018 -3.608 1.00 61.35 C ATOM 215 O ASP A 17 -12.593 -1.986 -3.728 1.00 34.13 O ATOM 216 CB ASP A 17 -11.836 1.181 -4.803 1.00 21.20 C ATOM 217 CG ASP A 17 -10.511 1.847 -4.494 1.00 54.12 C ATOM 218 OD1 ASP A 17 -9.714 1.260 -3.733 1.00 31.11 O ATOM 219 OD2 ASP A 17 -10.269 2.958 -5.015 1.00 25.44 O ATOM 0 H ASP A 17 -11.610 1.994 -2.484 1.00 61.54 H new ATOM 0 HA ASP A 17 -13.478 0.356 -3.689 1.00 41.21 H new ATOM 0 HB2 ASP A 17 -11.710 0.502 -5.646 1.00 21.20 H new ATOM 0 HB3 ASP A 17 -12.558 1.939 -5.108 1.00 21.20 H new