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= -2.48! C(o=-2.5!,f=-6.8!) 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 87:sc= -0.717 USER MOD Single : A 16 SER OG : rot -30:sc= 0.834 USER MOD ----------------------------------------------------------------- ATOM 8 N HIS A 2 -8.421 -0.481 -4.502 1.00 54.50 N ATOM 9 CA HIS A 2 -7.108 0.040 -4.871 1.00 0.21 C ATOM 10 C HIS A 2 -6.044 -0.423 -3.880 1.00 55.21 C ATOM 11 O HIS A 2 -6.289 -0.491 -2.676 1.00 61.23 O ATOM 12 CB HIS A 2 -7.138 1.567 -4.928 1.00 34.04 C ATOM 13 CG HIS A 2 -5.810 2.203 -4.657 1.00 72.23 C ATOM 14 ND1 HIS A 2 -5.566 2.999 -3.558 1.00 21.14 N ATOM 15 CD2 HIS A 2 -4.647 2.155 -5.350 1.00 52.31 C ATOM 16 CE1 HIS A 2 -4.313 3.416 -3.587 1.00 25.50 C ATOM 17 NE2 HIS A 2 -3.734 2.916 -4.664 1.00 52.45 N ATOM 0 HA HIS A 2 -6.855 -0.347 -5.858 1.00 0.21 H new ATOM 0 HB2 HIS A 2 -7.487 1.879 -5.913 1.00 34.04 H new ATOM 0 HB3 HIS A 2 -7.863 1.935 -4.202 1.00 34.04 H new ATOM 0 HD1 HIS A 2 -6.247 3.230 -2.835 1.00 21.14 H new ATOM 0 HD2 HIS A 2 -4.471 1.618 -6.270 1.00 52.31 H new ATOM 0 HE1 HIS A 2 -3.842 4.056 -2.855 1.00 25.50 H new ATOM 24 N CYS A 3 -4.861 -0.741 -4.395 1.00 63.43 N ATOM 25 CA CYS A 3 -3.760 -1.199 -3.558 1.00 54.43 C ATOM 26 C CYS A 3 -2.418 -0.753 -4.133 1.00 1.10 C ATOM 27 O CYS A 3 -2.225 -0.742 -5.349 1.00 11.54 O ATOM 28 CB CYS A 3 -3.789 -2.724 -3.428 1.00 71.41 C ATOM 29 SG CYS A 3 -5.182 -3.358 -2.440 1.00 43.05 S ATOM 0 H CYS A 3 -4.641 -0.690 -5.390 1.00 63.43 H new ATOM 0 HA CYS A 3 -3.879 -0.754 -2.570 1.00 54.43 H new ATOM 0 HB2 CYS A 3 -3.835 -3.162 -4.425 1.00 71.41 H new ATOM 0 HB3 CYS A 3 -2.855 -3.058 -2.976 1.00 71.41 H new ATOM 33 N ILE A 4 -1.495 -0.387 -3.250 1.00 1.34 N ATOM 34 CA ILE A 4 -0.172 0.059 -3.669 1.00 3.21 C ATOM 35 C ILE A 4 0.897 -0.379 -2.673 1.00 33.54 C ATOM 36 O ILE A 4 0.593 -0.698 -1.522 1.00 62.30 O ATOM 37 CB ILE A 4 -0.116 1.590 -3.824 1.00 24.33 C ATOM 38 CG1 ILE A 4 -0.765 2.271 -2.617 1.00 42.31 C ATOM 39 CG2 ILE A 4 -0.804 2.017 -5.113 1.00 23.22 C ATOM 40 CD1 ILE A 4 0.047 3.420 -2.063 1.00 31.11 C ATOM 0 H ILE A 4 -1.639 -0.391 -2.240 1.00 1.34 H new ATOM 0 HA ILE A 4 0.024 -0.403 -4.636 1.00 3.21 H new ATOM 0 HB ILE A 4 0.929 1.898 -3.873 1.00 24.33 H new ATOM 0 HG12 ILE A 4 -1.751 2.638 -2.904 1.00 42.31 H new ATOM 0 HG13 ILE A 4 -0.917 1.531 -1.831 1.00 42.31 H new ATOM 0 HG21 ILE A 4 -0.756 3.102 -5.209 1.00 23.22 H new ATOM 0 HG22 ILE A 4 -0.302 1.555 -5.963 1.00 23.22 H new ATOM 0 HG23 ILE A 4 -1.847 1.700 -5.091 1.00 23.22 H new ATOM 0 HD11 ILE A 4 -0.473 3.855 -1.210 1.00 31.11 H new ATOM 0 HD12 ILE A 4 1.024 3.055 -1.745 1.00 31.11 H new ATOM 0 HD13 ILE A 4 0.177 4.179 -2.834 1.00 31.11 H new ATOM 51 N GLN A 5 2.148 -0.390 -3.121 1.00 33.31 N ATOM 52 CA GLN A 5 3.261 -0.786 -2.267 1.00 63.04 C ATOM 53 C GLN A 5 3.987 0.436 -1.715 1.00 45.10 C ATOM 54 O GLN A 5 4.164 1.433 -2.413 1.00 34.41 O ATOM 55 CB GLN A 5 4.240 -1.666 -3.046 1.00 42.35 C ATOM 56 CG GLN A 5 4.961 -0.932 -4.164 1.00 72.04 C ATOM 57 CD GLN A 5 5.353 -1.846 -5.309 1.00 22.54 C ATOM 58 OE1 GLN A 5 4.530 -2.171 -6.166 1.00 42.34 O ATOM 59 NE2 GLN A 5 6.610 -2.268 -5.327 1.00 43.25 N ATOM 0 H GLN A 5 2.416 -0.129 -4.070 1.00 33.31 H new ATOM 0 HA GLN A 5 2.858 -1.355 -1.429 1.00 63.04 H new ATOM 0 HB2 GLN A 5 4.978 -2.073 -2.355 1.00 42.35 H new ATOM 0 HB3 GLN A 5 3.698 -2.512 -3.469 1.00 42.35 H new ATOM 0 HG2 GLN A 5 4.319 -0.137 -4.543 1.00 72.04 H new ATOM 0 HG3 GLN A 5 5.856 -0.456 -3.762 1.00 72.04 H new ATOM 0 HE21 GLN A 5 7.257 -1.973 -4.596 1.00 43.25 H new ATOM 0 HE22 GLN A 5 6.929 -2.887 -6.072 1.00 43.25 H new ATOM 66 N VAL A 6 4.405 0.351 -0.456 1.00 24.21 N ATOM 67 CA VAL A 6 5.111 1.449 0.191 1.00 54.24 C ATOM 68 C VAL A 6 6.166 0.929 1.162 1.00 65.41 C ATOM 69 O VAL A 6 6.100 -0.204 1.640 1.00 43.30 O ATOM 70 CB VAL A 6 4.140 2.372 0.951 1.00 55.10 C ATOM 71 CG1 VAL A 6 3.485 3.359 -0.004 1.00 22.21 C ATOM 72 CG2 VAL A 6 3.093 1.551 1.686 1.00 14.31 C ATOM 0 H VAL A 6 4.266 -0.468 0.136 1.00 24.21 H new ATOM 0 HA VAL A 6 5.599 2.020 -0.599 1.00 54.24 H new ATOM 0 HB VAL A 6 4.706 2.940 1.689 1.00 55.10 H new ATOM 0 HG11 VAL A 6 2.802 4.003 0.550 1.00 22.21 H new ATOM 0 HG12 VAL A 6 4.253 3.969 -0.480 1.00 22.21 H new ATOM 0 HG13 VAL A 6 2.930 2.813 -0.767 1.00 22.21 H new ATOM 0 HG21 VAL A 6 2.415 2.218 2.218 1.00 14.31 H new ATOM 0 HG22 VAL A 6 2.528 0.956 0.969 1.00 14.31 H new ATOM 0 HG23 VAL A 6 3.584 0.889 2.399 1.00 14.31 H new ATOM 82 N PRO A 7 7.163 1.775 1.463 1.00 42.03 N ATOM 83 CA PRO A 7 8.250 1.423 2.380 1.00 63.42 C ATOM 84 C PRO A 7 7.776 1.312 3.826 1.00 52.44 C ATOM 85 O PRO A 7 6.917 2.069 4.282 1.00 70.32 O ATOM 86 CB PRO A 7 9.234 2.585 2.227 1.00 45.34 C ATOM 87 CG PRO A 7 8.397 3.732 1.775 1.00 12.21 C ATOM 88 CD PRO A 7 7.304 3.140 0.929 1.00 2.43 C ATOM 0 HA PRO A 7 8.680 0.449 2.147 1.00 63.42 H new ATOM 0 HB2 PRO A 7 9.734 2.807 3.170 1.00 45.34 H new ATOM 0 HB3 PRO A 7 10.012 2.352 1.500 1.00 45.34 H new ATOM 0 HG2 PRO A 7 7.982 4.272 2.626 1.00 12.21 H new ATOM 0 HG3 PRO A 7 8.990 4.446 1.203 1.00 12.21 H new ATOM 0 HD2 PRO A 7 6.376 3.705 1.018 1.00 2.43 H new ATOM 0 HD3 PRO A 7 7.572 3.133 -0.127 1.00 2.43 H new ATOM 93 N PRO A 8 8.347 0.351 4.564 1.00 22.05 N ATOM 94 CA PRO A 8 9.370 -0.554 4.034 1.00 22.21 C ATOM 95 C PRO A 8 8.801 -1.538 3.016 1.00 61.32 C ATOM 96 O PRO A 8 7.585 -1.678 2.888 1.00 35.32 O ATOM 97 CB PRO A 8 9.866 -1.297 5.275 1.00 3.33 C ATOM 98 CG PRO A 8 8.726 -1.239 6.233 1.00 50.12 C ATOM 99 CD PRO A 8 8.039 0.073 5.978 1.00 33.34 C ATOM 0 HA PRO A 8 10.154 -0.015 3.502 1.00 22.21 H new ATOM 0 HB2 PRO A 8 10.133 -2.327 5.039 1.00 3.33 H new ATOM 0 HB3 PRO A 8 10.756 -0.824 5.690 1.00 3.33 H new ATOM 0 HG2 PRO A 8 8.043 -2.074 6.078 1.00 50.12 H new ATOM 0 HG3 PRO A 8 9.078 -1.302 7.263 1.00 50.12 H new ATOM 0 HD2 PRO A 8 6.965 0.004 6.149 1.00 33.34 H new ATOM 0 HD3 PRO A 8 8.416 0.858 6.633 1.00 33.34 H new ATOM 104 N MET A 9 9.687 -2.218 2.296 1.00 11.12 N ATOM 105 CA MET A 9 9.273 -3.190 1.292 1.00 23.11 C ATOM 106 C MET A 9 8.093 -4.018 1.792 1.00 30.23 C ATOM 107 O MET A 9 7.183 -4.343 1.029 1.00 1.25 O ATOM 108 CB MET A 9 10.439 -4.111 0.930 1.00 12.31 C ATOM 109 CG MET A 9 10.143 -5.036 -0.240 1.00 30.43 C ATOM 110 SD MET A 9 10.334 -4.220 -1.836 1.00 34.41 S ATOM 111 CE MET A 9 8.635 -4.191 -2.406 1.00 54.24 C ATOM 0 H MET A 9 10.697 -2.113 2.390 1.00 11.12 H new ATOM 0 HA MET A 9 8.961 -2.644 0.402 1.00 23.11 H new ATOM 0 HB2 MET A 9 11.311 -3.502 0.690 1.00 12.31 H new ATOM 0 HB3 MET A 9 10.700 -4.712 1.801 1.00 12.31 H new ATOM 0 HG2 MET A 9 10.809 -5.897 -0.195 1.00 30.43 H new ATOM 0 HG3 MET A 9 9.125 -5.415 -0.150 1.00 30.43 H new ATOM 0 HE1 MET A 9 8.588 -3.715 -3.385 1.00 54.24 H new ATOM 0 HE2 MET A 9 8.259 -5.211 -2.480 1.00 54.24 H new ATOM 0 HE3 MET A 9 8.024 -3.629 -1.700 1.00 54.24 H new ATOM 119 N ALA A 10 8.114 -4.356 3.077 1.00 12.14 N ATOM 120 CA ALA A 10 7.047 -5.144 3.678 1.00 32.55 C ATOM 121 C ALA A 10 5.938 -4.246 4.219 1.00 14.43 C ATOM 122 O ALA A 10 5.758 -4.128 5.432 1.00 72.23 O ATOM 123 CB ALA A 10 7.600 -6.028 4.787 1.00 52.23 C ATOM 0 H ALA A 10 8.860 -4.096 3.722 1.00 12.14 H new ATOM 0 HA ALA A 10 6.620 -5.779 2.902 1.00 32.55 H new ATOM 0 HB1 ALA A 10 6.790 -6.610 5.226 1.00 52.23 H new ATOM 0 HB2 ALA A 10 8.350 -6.703 4.374 1.00 52.23 H new ATOM 0 HB3 ALA A 10 8.057 -5.405 5.556 1.00 52.23 H new ATOM 129 N THR A 11 5.201 -3.612 3.313 1.00 22.42 N ATOM 130 CA THR A 11 4.113 -2.724 3.700 1.00 74.15 C ATOM 131 C THR A 11 3.180 -2.454 2.525 1.00 71.14 C ATOM 132 O THR A 11 3.484 -1.638 1.653 1.00 3.43 O ATOM 133 CB THR A 11 4.647 -1.381 4.234 1.00 21.35 C ATOM 134 OG1 THR A 11 5.918 -1.577 4.864 1.00 53.00 O ATOM 135 CG2 THR A 11 3.672 -0.769 5.229 1.00 73.40 C ATOM 0 H THR A 11 5.338 -3.697 2.306 1.00 22.42 H new ATOM 0 HA THR A 11 3.560 -3.228 4.492 1.00 74.15 H new ATOM 0 HB THR A 11 4.759 -0.698 3.392 1.00 21.35 H new ATOM 0 HG1 THR A 11 6.629 -1.517 4.192 1.00 53.00 H new ATOM 0 HG21 THR A 11 4.070 0.178 5.593 1.00 73.40 H new ATOM 0 HG22 THR A 11 2.713 -0.596 4.740 1.00 73.40 H new ATOM 0 HG23 THR A 11 3.533 -1.450 6.068 1.00 73.40 H new ATOM 143 N GLU A 12 2.043 -3.142 2.507 1.00 31.41 N ATOM 144 CA GLU A 12 1.066 -2.975 1.437 1.00 43.21 C ATOM 145 C GLU A 12 -0.176 -2.248 1.944 1.00 32.13 C ATOM 146 O GLU A 12 -0.908 -2.763 2.790 1.00 4.34 O ATOM 147 CB GLU A 12 0.673 -4.336 0.857 1.00 24.24 C ATOM 148 CG GLU A 12 1.753 -4.963 -0.009 1.00 14.30 C ATOM 149 CD GLU A 12 1.199 -5.989 -0.979 1.00 53.03 C ATOM 150 OE1 GLU A 12 0.630 -6.997 -0.514 1.00 31.43 O ATOM 151 OE2 GLU A 12 1.337 -5.782 -2.203 1.00 32.51 O ATOM 0 H GLU A 12 1.776 -3.820 3.221 1.00 31.41 H new ATOM 0 HA GLU A 12 1.524 -2.373 0.652 1.00 43.21 H new ATOM 0 HB2 GLU A 12 0.435 -5.015 1.676 1.00 24.24 H new ATOM 0 HB3 GLU A 12 -0.235 -4.221 0.265 1.00 24.24 H new ATOM 0 HG2 GLU A 12 2.266 -4.180 -0.568 1.00 14.30 H new ATOM 0 HG3 GLU A 12 2.497 -5.438 0.631 1.00 14.30 H new ATOM 156 N ILE A 13 -0.408 -1.049 1.420 1.00 53.34 N ATOM 157 CA ILE A 13 -1.562 -0.251 1.817 1.00 5.31 C ATOM 158 C ILE A 13 -2.675 -0.339 0.780 1.00 70.35 C ATOM 159 O ILE A 13 -2.453 -0.101 -0.408 1.00 23.24 O ATOM 160 CB ILE A 13 -1.180 1.227 2.021 1.00 24.20 C ATOM 161 CG1 ILE A 13 -2.402 2.034 2.468 1.00 64.22 C ATOM 162 CG2 ILE A 13 -0.597 1.805 0.740 1.00 4.34 C ATOM 163 CD1 ILE A 13 -3.024 1.527 3.750 1.00 74.24 C ATOM 0 H ILE A 13 0.188 -0.609 0.719 1.00 53.34 H new ATOM 0 HA ILE A 13 -1.918 -0.660 2.763 1.00 5.31 H new ATOM 0 HB ILE A 13 -0.422 1.287 2.802 1.00 24.20 H new ATOM 0 HG12 ILE A 13 -2.110 3.076 2.602 1.00 64.22 H new ATOM 0 HG13 ILE A 13 -3.151 2.012 1.677 1.00 64.22 H new ATOM 0 HG21 ILE A 13 -0.332 2.850 0.900 1.00 4.34 H new ATOM 0 HG22 ILE A 13 0.294 1.243 0.460 1.00 4.34 H new ATOM 0 HG23 ILE A 13 -1.335 1.736 -0.059 1.00 4.34 H new ATOM 0 HD11 ILE A 13 -3.884 2.146 4.007 1.00 74.24 H new ATOM 0 HD12 ILE A 13 -3.347 0.495 3.614 1.00 74.24 H new ATOM 0 HD13 ILE A 13 -2.290 1.575 4.554 1.00 74.24 H new ATOM 174 N CYS A 14 -3.875 -0.683 1.235 1.00 72.31 N ATOM 175 CA CYS A 14 -5.026 -0.801 0.348 1.00 55.31 C ATOM 176 C CYS A 14 -6.102 0.217 0.713 1.00 14.12 C ATOM 177 O CYS A 14 -6.109 0.760 1.818 1.00 2.43 O ATOM 178 CB CYS A 14 -5.604 -2.215 0.414 1.00 64.13 C ATOM 179 SG CYS A 14 -4.652 -3.452 -0.524 1.00 62.33 S ATOM 0 H CYS A 14 -4.076 -0.885 2.214 1.00 72.31 H new ATOM 0 HA CYS A 14 -4.690 -0.599 -0.669 1.00 55.31 H new ATOM 0 HB2 CYS A 14 -5.655 -2.527 1.457 1.00 64.13 H new ATOM 0 HB3 CYS A 14 -6.626 -2.196 0.036 1.00 64.13 H new ATOM 183 N PHE A 15 -7.010 0.472 -0.223 1.00 15.21 N ATOM 184 CA PHE A 15 -8.091 1.426 -0.001 1.00 44.34 C ATOM 185 C PHE A 15 -9.450 0.735 -0.079 1.00 54.24 C ATOM 186 O PHE A 15 -9.537 -0.457 -0.367 1.00 43.42 O ATOM 187 CB PHE A 15 -8.020 2.557 -1.029 1.00 45.12 C ATOM 188 CG PHE A 15 -7.207 3.734 -0.569 1.00 13.33 C ATOM 189 CD1 PHE A 15 -5.879 3.576 -0.209 1.00 14.14 C ATOM 190 CD2 PHE A 15 -7.772 4.997 -0.498 1.00 35.31 C ATOM 191 CE1 PHE A 15 -5.128 4.658 0.214 1.00 15.30 C ATOM 192 CE2 PHE A 15 -7.026 6.082 -0.077 1.00 22.04 C ATOM 193 CZ PHE A 15 -5.703 5.912 0.280 1.00 31.32 C ATOM 0 H PHE A 15 -7.019 0.031 -1.143 1.00 15.21 H new ATOM 0 HA PHE A 15 -7.974 1.845 0.998 1.00 44.34 H new ATOM 0 HB2 PHE A 15 -7.593 2.170 -1.954 1.00 45.12 H new ATOM 0 HB3 PHE A 15 -9.031 2.892 -1.260 1.00 45.12 H new ATOM 0 HD1 PHE A 15 -5.425 2.597 -0.259 1.00 14.14 H new ATOM 0 HD2 PHE A 15 -8.807 5.135 -0.775 1.00 35.31 H new ATOM 0 HE1 PHE A 15 -4.093 4.522 0.492 1.00 15.30 H new ATOM 0 HE2 PHE A 15 -7.478 7.062 -0.027 1.00 22.04 H new ATOM 0 HZ PHE A 15 -5.119 6.758 0.610 1.00 31.32 H new ATOM 202 N SER A 16 -10.508 1.497 0.180 1.00 73.43 N ATOM 203 CA SER A 16 -11.863 0.959 0.143 1.00 33.31 C ATOM 204 C SER A 16 -12.417 0.981 -1.278 1.00 63.21 C ATOM 205 O SER A 16 -13.561 0.590 -1.516 1.00 33.11 O ATOM 206 CB SER A 16 -12.777 1.760 1.071 1.00 31.55 C ATOM 207 OG SER A 16 -14.104 1.264 1.033 1.00 24.41 O ATOM 0 H SER A 16 -10.453 2.487 0.417 1.00 73.43 H new ATOM 0 HA SER A 16 -11.827 -0.076 0.484 1.00 33.31 H new ATOM 0 HB2 SER A 16 -12.397 1.712 2.091 1.00 31.55 H new ATOM 0 HB3 SER A 16 -12.769 2.810 0.777 1.00 31.55 H new ATOM 0 HG SER A 16 -14.284 0.880 0.150 1.00 24.41 H new ATOM 212 N ASP A 17 -11.599 1.438 -2.219 1.00 73.12 N ATOM 213 CA ASP A 17 -12.005 1.511 -3.618 1.00 23.32 C ATOM 214 C ASP A 17 -11.181 0.554 -4.474 1.00 24.03 C ATOM 215 O ASP A 17 -10.898 0.834 -5.639 1.00 73.32 O ATOM 216 CB ASP A 17 -11.858 2.939 -4.142 1.00 2.11 C ATOM 217 CG ASP A 17 -10.567 3.591 -3.688 1.00 42.14 C ATOM 218 OD1 ASP A 17 -10.531 4.112 -2.552 1.00 64.34 O ATOM 219 OD2 ASP A 17 -9.592 3.582 -4.469 1.00 1.41 O ATOM 0 H ASP A 17 -10.649 1.764 -2.039 1.00 73.12 H new ATOM 0 HA ASP A 17 -13.053 1.217 -3.681 1.00 23.32 H new ATOM 0 HB2 ASP A 17 -11.893 2.929 -5.231 1.00 2.11 H new ATOM 0 HB3 ASP A 17 -12.703 3.537 -3.801 1.00 2.11 H new