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 K(o=-1,f=-4.7!) 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 89:sc= -0.724 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 8 N HIS A 2 -8.329 -0.593 -4.621 1.00 45.23 N ATOM 9 CA HIS A 2 -7.061 0.062 -4.923 1.00 24.12 C ATOM 10 C HIS A 2 -6.033 -0.216 -3.830 1.00 14.45 C ATOM 11 O HIS A 2 -6.374 -0.306 -2.650 1.00 41.25 O ATOM 12 CB HIS A 2 -7.264 1.569 -5.077 1.00 61.21 C ATOM 13 CG HIS A 2 -6.060 2.378 -4.704 1.00 5.42 C ATOM 14 ND1 HIS A 2 -5.937 3.029 -3.494 1.00 31.33 N ATOM 15 CD2 HIS A 2 -4.921 2.637 -5.386 1.00 65.20 C ATOM 16 CE1 HIS A 2 -4.775 3.656 -3.450 1.00 21.34 C ATOM 17 NE2 HIS A 2 -4.139 3.434 -4.587 1.00 5.24 N ATOM 0 HA HIS A 2 -6.686 -0.343 -5.863 1.00 24.12 H new ATOM 0 HB2 HIS A 2 -7.532 1.787 -6.111 1.00 61.21 H new ATOM 0 HB3 HIS A 2 -8.106 1.879 -4.458 1.00 61.21 H new ATOM 0 HD1 HIS A 2 -6.634 3.027 -2.750 1.00 31.33 H new ATOM 0 HD2 HIS A 2 -4.673 2.283 -6.376 1.00 65.20 H new ATOM 0 HE1 HIS A 2 -4.407 4.249 -2.625 1.00 21.34 H new ATOM 24 N CYS A 3 -4.772 -0.349 -4.230 1.00 25.52 N ATOM 25 CA CYS A 3 -3.694 -0.617 -3.286 1.00 22.44 C ATOM 26 C CYS A 3 -2.398 0.047 -3.737 1.00 53.23 C ATOM 27 O CYS A 3 -2.250 0.413 -4.904 1.00 15.11 O ATOM 28 CB CYS A 3 -3.483 -2.125 -3.135 1.00 62.22 C ATOM 29 SG CYS A 3 -4.891 -3.003 -2.384 1.00 54.20 S ATOM 0 H CYS A 3 -4.472 -0.275 -5.202 1.00 25.52 H new ATOM 0 HA CYS A 3 -3.978 -0.199 -2.320 1.00 22.44 H new ATOM 0 HB2 CYS A 3 -3.284 -2.553 -4.118 1.00 62.22 H new ATOM 0 HB3 CYS A 3 -2.595 -2.297 -2.527 1.00 62.22 H new ATOM 33 N ILE A 4 -1.461 0.197 -2.807 1.00 51.14 N ATOM 34 CA ILE A 4 -0.176 0.817 -3.110 1.00 33.41 C ATOM 35 C ILE A 4 0.953 0.147 -2.336 1.00 42.15 C ATOM 36 O ILE A 4 0.750 -0.349 -1.228 1.00 62.01 O ATOM 37 CB ILE A 4 -0.185 2.322 -2.785 1.00 0.10 C ATOM 38 CG1 ILE A 4 -0.465 2.541 -1.297 1.00 11.22 C ATOM 39 CG2 ILE A 4 -1.220 3.042 -3.636 1.00 31.25 C ATOM 40 CD1 ILE A 4 0.774 2.862 -0.490 1.00 31.33 C ATOM 0 H ILE A 4 -1.567 -0.102 -1.838 1.00 51.14 H new ATOM 0 HA ILE A 4 -0.008 0.687 -4.179 1.00 33.41 H new ATOM 0 HB ILE A 4 0.797 2.735 -3.016 1.00 0.10 H new ATOM 0 HG12 ILE A 4 -1.182 3.355 -1.186 1.00 11.22 H new ATOM 0 HG13 ILE A 4 -0.933 1.646 -0.888 1.00 11.22 H new ATOM 0 HG21 ILE A 4 -1.214 4.105 -3.394 1.00 31.25 H new ATOM 0 HG22 ILE A 4 -0.980 2.908 -4.691 1.00 31.25 H new ATOM 0 HG23 ILE A 4 -2.208 2.629 -3.433 1.00 31.25 H new ATOM 0 HD11 ILE A 4 0.500 3.005 0.555 1.00 31.33 H new ATOM 0 HD12 ILE A 4 1.484 2.039 -0.570 1.00 31.33 H new ATOM 0 HD13 ILE A 4 1.232 3.774 -0.873 1.00 31.33 H new ATOM 51 N GLN A 5 2.144 0.137 -2.927 1.00 23.05 N ATOM 52 CA GLN A 5 3.306 -0.472 -2.291 1.00 4.02 C ATOM 53 C GLN A 5 4.312 0.593 -1.861 1.00 30.51 C ATOM 54 O GLN A 5 4.614 1.515 -2.617 1.00 42.43 O ATOM 55 CB GLN A 5 3.974 -1.466 -3.243 1.00 4.54 C ATOM 56 CG GLN A 5 4.309 -0.874 -4.601 1.00 74.24 C ATOM 57 CD GLN A 5 5.626 -1.384 -5.152 1.00 45.11 C ATOM 58 OE1 GLN A 5 6.677 -0.777 -4.941 1.00 64.40 O ATOM 59 NE2 GLN A 5 5.577 -2.506 -5.861 1.00 34.01 N ATOM 0 H GLN A 5 2.329 0.543 -3.844 1.00 23.05 H new ATOM 0 HA GLN A 5 2.965 -1.004 -1.403 1.00 4.02 H new ATOM 0 HB2 GLN A 5 4.889 -1.839 -2.783 1.00 4.54 H new ATOM 0 HB3 GLN A 5 3.315 -2.323 -3.382 1.00 4.54 H new ATOM 0 HG2 GLN A 5 3.510 -1.111 -5.303 1.00 74.24 H new ATOM 0 HG3 GLN A 5 4.350 0.212 -4.519 1.00 74.24 H new ATOM 0 HE21 GLN A 5 4.684 -2.976 -6.011 1.00 34.01 H new ATOM 0 HE22 GLN A 5 6.432 -2.898 -6.255 1.00 34.01 H new ATOM 66 N VAL A 6 4.825 0.458 -0.643 1.00 30.34 N ATOM 67 CA VAL A 6 5.796 1.407 -0.112 1.00 34.52 C ATOM 68 C VAL A 6 6.740 0.733 0.875 1.00 3.34 C ATOM 69 O VAL A 6 6.435 -0.311 1.451 1.00 63.03 O ATOM 70 CB VAL A 6 5.100 2.592 0.585 1.00 43.22 C ATOM 71 CG1 VAL A 6 4.664 3.631 -0.436 1.00 13.34 C ATOM 72 CG2 VAL A 6 3.914 2.105 1.404 1.00 74.02 C ATOM 0 H VAL A 6 4.584 -0.300 -0.005 1.00 30.34 H new ATOM 0 HA VAL A 6 6.370 1.781 -0.960 1.00 34.52 H new ATOM 0 HB VAL A 6 5.812 3.062 1.263 1.00 43.22 H new ATOM 0 HG11 VAL A 6 4.175 4.460 0.075 1.00 13.34 H new ATOM 0 HG12 VAL A 6 5.537 4.001 -0.974 1.00 13.34 H new ATOM 0 HG13 VAL A 6 3.968 3.178 -1.142 1.00 13.34 H new ATOM 0 HG21 VAL A 6 3.434 2.955 1.890 1.00 74.02 H new ATOM 0 HG22 VAL A 6 3.198 1.609 0.748 1.00 74.02 H new ATOM 0 HG23 VAL A 6 4.259 1.402 2.162 1.00 74.02 H new ATOM 82 N PRO A 7 7.917 1.344 1.081 1.00 24.42 N ATOM 83 CA PRO A 7 8.931 0.821 2.001 1.00 62.01 C ATOM 84 C PRO A 7 8.505 0.938 3.461 1.00 75.25 C ATOM 85 O PRO A 7 7.842 1.894 3.864 1.00 32.14 O ATOM 86 CB PRO A 7 10.149 1.705 1.727 1.00 55.23 C ATOM 87 CG PRO A 7 9.583 2.978 1.197 1.00 34.45 C ATOM 88 CD PRO A 7 8.348 2.593 0.430 1.00 43.23 C ATOM 0 HA PRO A 7 9.115 -0.242 1.843 1.00 62.01 H new ATOM 0 HB2 PRO A 7 10.726 1.877 2.636 1.00 55.23 H new ATOM 0 HB3 PRO A 7 10.821 1.240 1.006 1.00 55.23 H new ATOM 0 HG2 PRO A 7 9.341 3.665 2.008 1.00 34.45 H new ATOM 0 HG3 PRO A 7 10.300 3.486 0.552 1.00 34.45 H new ATOM 0 HD2 PRO A 7 7.580 3.364 0.492 1.00 43.23 H new ATOM 0 HD3 PRO A 7 8.563 2.441 -0.628 1.00 43.23 H new ATOM 93 N PRO A 8 8.892 -0.057 4.274 1.00 52.44 N ATOM 94 CA PRO A 8 9.681 -1.200 3.805 1.00 73.14 C ATOM 95 C PRO A 8 8.877 -2.124 2.895 1.00 50.11 C ATOM 96 O PRO A 8 7.660 -1.988 2.776 1.00 44.32 O ATOM 97 CB PRO A 8 10.062 -1.922 5.098 1.00 43.33 C ATOM 98 CG PRO A 8 9.001 -1.542 6.071 1.00 21.11 C ATOM 99 CD PRO A 8 8.591 -0.140 5.712 1.00 45.23 C ATOM 0 HA PRO A 8 10.537 -0.887 3.208 1.00 73.14 H new ATOM 0 HB2 PRO A 8 10.098 -3.002 4.953 1.00 43.33 H new ATOM 0 HB3 PRO A 8 11.048 -1.615 5.447 1.00 43.33 H new ATOM 0 HG2 PRO A 8 8.153 -2.224 6.010 1.00 21.11 H new ATOM 0 HG3 PRO A 8 9.375 -1.589 7.094 1.00 21.11 H new ATOM 0 HD2 PRO A 8 7.534 0.034 5.912 1.00 45.23 H new ATOM 0 HD3 PRO A 8 9.150 0.601 6.283 1.00 45.23 H new ATOM 104 N MET A 9 9.566 -3.064 2.257 1.00 71.40 N ATOM 105 CA MET A 9 8.915 -4.011 1.360 1.00 24.23 C ATOM 106 C MET A 9 7.598 -4.504 1.952 1.00 74.11 C ATOM 107 O MET A 9 6.622 -4.713 1.231 1.00 12.42 O ATOM 108 CB MET A 9 9.838 -5.200 1.082 1.00 74.03 C ATOM 109 CG MET A 9 10.895 -4.914 0.028 1.00 4.50 C ATOM 110 SD MET A 9 12.304 -6.035 0.136 1.00 72.22 S ATOM 111 CE MET A 9 12.019 -7.076 -1.295 1.00 55.04 C ATOM 0 H MET A 9 10.574 -3.190 2.344 1.00 71.40 H new ATOM 0 HA MET A 9 8.702 -3.497 0.422 1.00 24.23 H new ATOM 0 HB2 MET A 9 10.331 -5.492 2.009 1.00 74.03 H new ATOM 0 HB3 MET A 9 9.236 -6.050 0.760 1.00 74.03 H new ATOM 0 HG2 MET A 9 10.446 -4.995 -0.962 1.00 4.50 H new ATOM 0 HG3 MET A 9 11.243 -3.887 0.138 1.00 4.50 H new ATOM 0 HE1 MET A 9 12.810 -7.823 -1.365 1.00 55.04 H new ATOM 0 HE2 MET A 9 11.056 -7.576 -1.195 1.00 55.04 H new ATOM 0 HE3 MET A 9 12.018 -6.463 -2.196 1.00 55.04 H new ATOM 119 N ALA A 10 7.577 -4.685 3.268 1.00 63.12 N ATOM 120 CA ALA A 10 6.380 -5.151 3.957 1.00 61.14 C ATOM 121 C ALA A 10 5.510 -3.979 4.398 1.00 40.24 C ATOM 122 O ALA A 10 5.386 -3.698 5.591 1.00 23.10 O ATOM 123 CB ALA A 10 6.760 -6.010 5.154 1.00 34.22 C ATOM 0 H ALA A 10 8.376 -4.516 3.879 1.00 63.12 H new ATOM 0 HA ALA A 10 5.801 -5.757 3.259 1.00 61.14 H new ATOM 0 HB1 ALA A 10 5.856 -6.351 5.659 1.00 34.22 H new ATOM 0 HB2 ALA A 10 7.334 -6.873 4.815 1.00 34.22 H new ATOM 0 HB3 ALA A 10 7.363 -5.423 5.847 1.00 34.22 H new ATOM 129 N THR A 11 4.909 -3.295 3.429 1.00 23.31 N ATOM 130 CA THR A 11 4.052 -2.152 3.717 1.00 32.14 C ATOM 131 C THR A 11 3.202 -1.783 2.508 1.00 0.14 C ATOM 132 O THR A 11 3.654 -1.066 1.616 1.00 35.41 O ATOM 133 CB THR A 11 4.879 -0.925 4.144 1.00 51.41 C ATOM 134 OG1 THR A 11 6.106 -1.345 4.749 1.00 41.44 O ATOM 135 CG2 THR A 11 4.098 -0.058 5.121 1.00 75.22 C ATOM 0 H THR A 11 5.000 -3.513 2.437 1.00 23.31 H new ATOM 0 HA THR A 11 3.399 -2.445 4.539 1.00 32.14 H new ATOM 0 HB THR A 11 5.097 -0.336 3.253 1.00 51.41 H new ATOM 0 HG1 THR A 11 6.792 -1.452 4.057 1.00 41.44 H new ATOM 0 HG21 THR A 11 4.703 0.802 5.408 1.00 75.22 H new ATOM 0 HG22 THR A 11 3.179 0.287 4.647 1.00 75.22 H new ATOM 0 HG23 THR A 11 3.852 -0.641 6.009 1.00 75.22 H new ATOM 143 N GLU A 12 1.967 -2.278 2.485 1.00 52.42 N ATOM 144 CA GLU A 12 1.054 -1.999 1.383 1.00 15.51 C ATOM 145 C GLU A 12 -0.269 -1.442 1.901 1.00 12.20 C ATOM 146 O GLU A 12 -0.977 -2.102 2.661 1.00 0.11 O ATOM 147 CB GLU A 12 0.801 -3.268 0.566 1.00 11.12 C ATOM 148 CG GLU A 12 1.796 -3.473 -0.563 1.00 74.13 C ATOM 149 CD GLU A 12 3.210 -3.690 -0.063 1.00 63.03 C ATOM 150 OE1 GLU A 12 3.369 -4.181 1.074 1.00 3.31 O ATOM 151 OE2 GLU A 12 4.160 -3.372 -0.810 1.00 12.14 O ATOM 0 H GLU A 12 1.577 -2.873 3.216 1.00 52.42 H new ATOM 0 HA GLU A 12 1.518 -1.250 0.742 1.00 15.51 H new ATOM 0 HB2 GLU A 12 0.836 -4.131 1.231 1.00 11.12 H new ATOM 0 HB3 GLU A 12 -0.205 -3.227 0.149 1.00 11.12 H new ATOM 0 HG2 GLU A 12 1.490 -4.332 -1.160 1.00 74.13 H new ATOM 0 HG3 GLU A 12 1.777 -2.604 -1.221 1.00 74.13 H new ATOM 156 N ILE A 13 -0.595 -0.222 1.484 1.00 5.00 N ATOM 157 CA ILE A 13 -1.832 0.422 1.904 1.00 13.30 C ATOM 158 C ILE A 13 -2.948 0.182 0.894 1.00 13.22 C ATOM 159 O ILE A 13 -2.858 0.604 -0.259 1.00 0.22 O ATOM 160 CB ILE A 13 -1.640 1.941 2.090 1.00 22.42 C ATOM 161 CG1 ILE A 13 -0.553 2.216 3.130 1.00 21.14 C ATOM 162 CG2 ILE A 13 -2.952 2.593 2.501 1.00 71.24 C ATOM 163 CD1 ILE A 13 -0.834 1.590 4.479 1.00 11.10 C ATOM 0 H ILE A 13 -0.019 0.339 0.856 1.00 5.00 H new ATOM 0 HA ILE A 13 -2.110 -0.022 2.860 1.00 13.30 H new ATOM 0 HB ILE A 13 -1.324 2.372 1.140 1.00 22.42 H new ATOM 0 HG12 ILE A 13 0.400 1.841 2.756 1.00 21.14 H new ATOM 0 HG13 ILE A 13 -0.445 3.293 3.254 1.00 21.14 H new ATOM 0 HG21 ILE A 13 -2.801 3.665 2.629 1.00 71.24 H new ATOM 0 HG22 ILE A 13 -3.701 2.421 1.728 1.00 71.24 H new ATOM 0 HG23 ILE A 13 -3.295 2.160 3.441 1.00 71.24 H new ATOM 0 HD11 ILE A 13 -0.022 1.826 5.166 1.00 11.10 H new ATOM 0 HD12 ILE A 13 -1.770 1.984 4.875 1.00 11.10 H new ATOM 0 HD13 ILE A 13 -0.913 0.508 4.369 1.00 11.10 H new ATOM 174 N CYS A 14 -4.002 -0.497 1.336 1.00 64.32 N ATOM 175 CA CYS A 14 -5.138 -0.793 0.470 1.00 1.32 C ATOM 176 C CYS A 14 -6.340 0.072 0.837 1.00 54.11 C ATOM 177 O CYS A 14 -6.462 0.539 1.971 1.00 43.25 O ATOM 178 CB CYS A 14 -5.511 -2.272 0.574 1.00 64.25 C ATOM 179 SG CYS A 14 -4.495 -3.370 -0.466 1.00 41.03 S ATOM 0 H CYS A 14 -4.093 -0.852 2.288 1.00 64.32 H new ATOM 0 HA CYS A 14 -4.850 -0.568 -0.557 1.00 1.32 H new ATOM 0 HB2 CYS A 14 -5.419 -2.587 1.614 1.00 64.25 H new ATOM 0 HB3 CYS A 14 -6.558 -2.392 0.296 1.00 64.25 H new ATOM 183 N PHE A 15 -7.227 0.283 -0.129 1.00 20.30 N ATOM 184 CA PHE A 15 -8.420 1.092 0.091 1.00 53.04 C ATOM 185 C PHE A 15 -9.685 0.259 -0.093 1.00 10.13 C ATOM 186 O PHE A 15 -9.619 -0.920 -0.442 1.00 12.01 O ATOM 187 CB PHE A 15 -8.437 2.284 -0.869 1.00 12.13 C ATOM 188 CG PHE A 15 -7.546 3.414 -0.439 1.00 23.12 C ATOM 189 CD1 PHE A 15 -6.186 3.212 -0.266 1.00 54.34 C ATOM 190 CD2 PHE A 15 -8.067 4.676 -0.206 1.00 22.43 C ATOM 191 CE1 PHE A 15 -5.362 4.250 0.129 1.00 72.41 C ATOM 192 CE2 PHE A 15 -7.250 5.716 0.190 1.00 43.20 C ATOM 193 CZ PHE A 15 -5.895 5.503 0.358 1.00 11.13 C ATOM 0 H PHE A 15 -7.142 -0.095 -1.073 1.00 20.30 H new ATOM 0 HA PHE A 15 -8.395 1.460 1.117 1.00 53.04 H new ATOM 0 HB2 PHE A 15 -8.130 1.947 -1.859 1.00 12.13 H new ATOM 0 HB3 PHE A 15 -9.459 2.652 -0.960 1.00 12.13 H new ATOM 0 HD1 PHE A 15 -5.765 2.233 -0.442 1.00 54.34 H new ATOM 0 HD2 PHE A 15 -9.125 4.849 -0.336 1.00 22.43 H new ATOM 0 HE1 PHE A 15 -4.303 4.081 0.258 1.00 72.41 H new ATOM 0 HE2 PHE A 15 -7.669 6.695 0.368 1.00 43.20 H new ATOM 0 HZ PHE A 15 -5.254 6.315 0.668 1.00 11.13 H new ATOM 202 N SER A 16 -10.836 0.879 0.146 1.00 54.51 N ATOM 203 CA SER A 16 -12.116 0.196 0.011 1.00 65.30 C ATOM 204 C SER A 16 -12.603 0.231 -1.435 1.00 12.41 C ATOM 205 O SER A 16 -13.680 -0.271 -1.751 1.00 1.23 O ATOM 206 CB SER A 16 -13.159 0.836 0.928 1.00 20.21 C ATOM 207 OG SER A 16 -12.588 1.207 2.171 1.00 45.40 O ATOM 0 H SER A 16 -10.908 1.855 0.435 1.00 54.51 H new ATOM 0 HA SER A 16 -11.976 -0.845 0.303 1.00 65.30 H new ATOM 0 HB2 SER A 16 -13.584 1.715 0.443 1.00 20.21 H new ATOM 0 HB3 SER A 16 -13.978 0.137 1.095 1.00 20.21 H new ATOM 0 HG SER A 16 -13.275 1.615 2.738 1.00 45.40 H new ATOM 212 N ASP A 17 -11.799 0.829 -2.307 1.00 12.12 N ATOM 213 CA ASP A 17 -12.146 0.931 -3.720 1.00 14.03 C ATOM 214 C ASP A 17 -11.168 0.133 -4.578 1.00 33.30 C ATOM 215 O ASP A 17 -10.868 0.513 -5.711 1.00 12.24 O ATOM 216 CB ASP A 17 -12.153 2.394 -4.161 1.00 54.43 C ATOM 217 CG ASP A 17 -10.755 2.965 -4.300 1.00 11.23 C ATOM 218 OD1 ASP A 17 -10.055 3.077 -3.271 1.00 51.53 O ATOM 219 OD2 ASP A 17 -10.360 3.298 -5.436 1.00 53.24 O ATOM 0 H ASP A 17 -10.903 1.250 -2.061 1.00 12.12 H new ATOM 0 HA ASP A 17 -13.144 0.515 -3.855 1.00 14.03 H new ATOM 0 HB2 ASP A 17 -12.674 2.480 -5.115 1.00 54.43 H new ATOM 0 HB3 ASP A 17 -12.713 2.986 -3.437 1.00 54.43 H new