USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 96 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 NoAdj-H: A 1 GLY H2 : A 1 GLY N : A 17 ASP C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 17 ASP C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.0119 (180deg=-0.0119) USER MOD Single : A 2 HIS : no HE2:sc= -2.37! C(o=-2.4!,f=-6.2!) USER MOD Single : A 5 GLN : amide:sc= -0.529 X(o=-0.53,f=-0.94) USER MOD Single : A 9 MET CE :methyl -136:sc= 0 (180deg=-0.0195) USER MOD Single : A 11 THR OG1 : rot 88:sc= -0.744 USER MOD Single : A 16 SER OG : rot 180:sc= 0.014 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.169 -0.704 -4.100 1.00 22.44 N ATOM 2 CA GLY A 1 -10.478 -1.781 -4.784 1.00 41.21 C ATOM 3 C GLY A 1 -9.116 -1.360 -5.298 1.00 63.15 C ATOM 4 O GLY A 1 -8.669 -1.824 -6.348 1.00 22.13 O ATOM 0 H1 GLY A 1 -12.095 -1.042 -3.767 1.00 22.44 H new ATOM 0 HA2 GLY A 1 -10.361 -2.624 -4.103 1.00 41.21 H new ATOM 0 HA3 GLY A 1 -11.087 -2.127 -5.619 1.00 41.21 H new ATOM 8 N HIS A 2 -8.451 -0.479 -4.557 1.00 20.22 N ATOM 9 CA HIS A 2 -7.131 0.006 -4.945 1.00 65.04 C ATOM 10 C HIS A 2 -6.078 -0.415 -3.923 1.00 54.30 C ATOM 11 O HIS A 2 -6.331 -0.417 -2.719 1.00 51.13 O ATOM 12 CB HIS A 2 -7.143 1.527 -5.086 1.00 34.22 C ATOM 13 CG HIS A 2 -5.809 2.162 -4.841 1.00 63.14 C ATOM 14 ND1 HIS A 2 -5.538 2.943 -3.738 1.00 52.33 N ATOM 15 CD2 HIS A 2 -4.667 2.126 -5.566 1.00 4.32 C ATOM 16 CE1 HIS A 2 -4.286 3.362 -3.795 1.00 72.42 C ATOM 17 NE2 HIS A 2 -3.735 2.880 -4.894 1.00 71.22 N ATOM 0 H HIS A 2 -8.805 -0.086 -3.685 1.00 20.22 H new ATOM 0 HA HIS A 2 -6.876 -0.437 -5.908 1.00 65.04 H new ATOM 0 HB2 HIS A 2 -7.482 1.788 -6.089 1.00 34.22 H new ATOM 0 HB3 HIS A 2 -7.868 1.943 -4.386 1.00 34.22 H new ATOM 0 HD1 HIS A 2 -6.200 3.163 -2.994 1.00 52.33 H new ATOM 0 HD2 HIS A 2 -4.516 1.603 -6.499 1.00 4.32 H new ATOM 0 HE1 HIS A 2 -3.797 3.992 -3.067 1.00 72.42 H new ATOM 24 N CYS A 3 -4.895 -0.771 -4.414 1.00 40.31 N ATOM 25 CA CYS A 3 -3.804 -1.195 -3.546 1.00 13.51 C ATOM 26 C CYS A 3 -2.454 -0.784 -4.128 1.00 52.33 C ATOM 27 O CYS A 3 -2.259 -0.807 -5.345 1.00 1.31 O ATOM 28 CB CYS A 3 -3.843 -2.711 -3.342 1.00 51.35 C ATOM 29 SG CYS A 3 -5.274 -3.294 -2.379 1.00 21.51 S ATOM 0 H CYS A 3 -4.668 -0.774 -5.408 1.00 40.31 H new ATOM 0 HA CYS A 3 -3.930 -0.703 -2.582 1.00 13.51 H new ATOM 0 HB2 CYS A 3 -3.852 -3.198 -4.317 1.00 51.35 H new ATOM 0 HB3 CYS A 3 -2.928 -3.023 -2.838 1.00 51.35 H new ATOM 33 N ILE A 4 -1.526 -0.408 -3.253 1.00 64.44 N ATOM 34 CA ILE A 4 -0.196 0.005 -3.681 1.00 32.01 C ATOM 35 C ILE A 4 0.865 -0.435 -2.680 1.00 45.13 C ATOM 36 O ILE A 4 0.549 -0.798 -1.547 1.00 43.51 O ATOM 37 CB ILE A 4 -0.114 1.533 -3.862 1.00 41.45 C ATOM 38 CG1 ILE A 4 -0.747 2.245 -2.665 1.00 72.34 C ATOM 39 CG2 ILE A 4 -0.795 1.951 -5.156 1.00 20.13 C ATOM 40 CD1 ILE A 4 0.113 3.351 -2.095 1.00 44.22 C ATOM 0 H ILE A 4 -1.672 -0.381 -2.244 1.00 64.44 H new ATOM 0 HA ILE A 4 -0.008 -0.478 -4.640 1.00 32.01 H new ATOM 0 HB ILE A 4 0.936 1.821 -3.918 1.00 41.45 H new ATOM 0 HG12 ILE A 4 -1.708 2.662 -2.967 1.00 72.34 H new ATOM 0 HG13 ILE A 4 -0.949 1.513 -1.883 1.00 72.34 H new ATOM 0 HG21 ILE A 4 -0.728 3.033 -5.269 1.00 20.13 H new ATOM 0 HG22 ILE A 4 -0.302 1.467 -5.999 1.00 20.13 H new ATOM 0 HG23 ILE A 4 -1.843 1.653 -5.128 1.00 20.13 H new ATOM 0 HD11 ILE A 4 -0.399 3.811 -1.250 1.00 44.22 H new ATOM 0 HD12 ILE A 4 1.064 2.937 -1.761 1.00 44.22 H new ATOM 0 HD13 ILE A 4 0.294 4.103 -2.863 1.00 44.22 H new ATOM 51 N GLN A 5 2.124 -0.399 -3.105 1.00 44.25 N ATOM 52 CA GLN A 5 3.232 -0.794 -2.244 1.00 44.41 C ATOM 53 C GLN A 5 3.960 0.430 -1.697 1.00 32.44 C ATOM 54 O GLN A 5 4.139 1.424 -2.399 1.00 54.42 O ATOM 55 CB GLN A 5 4.212 -1.682 -3.013 1.00 41.54 C ATOM 56 CG GLN A 5 4.765 -1.030 -4.269 1.00 44.14 C ATOM 57 CD GLN A 5 3.947 -1.354 -5.505 1.00 3.44 C ATOM 58 OE1 GLN A 5 3.610 -2.513 -5.753 1.00 73.21 O ATOM 59 NE2 GLN A 5 3.623 -0.331 -6.285 1.00 33.33 N ATOM 0 H GLN A 5 2.402 -0.100 -4.040 1.00 44.25 H new ATOM 0 HA GLN A 5 2.823 -1.357 -1.405 1.00 44.41 H new ATOM 0 HB2 GLN A 5 5.041 -1.948 -2.357 1.00 41.54 H new ATOM 0 HB3 GLN A 5 3.711 -2.611 -3.286 1.00 41.54 H new ATOM 0 HG2 GLN A 5 4.794 0.051 -4.130 1.00 44.14 H new ATOM 0 HG3 GLN A 5 5.793 -1.359 -4.422 1.00 44.14 H new ATOM 0 HE21 GLN A 5 3.924 0.612 -6.040 1.00 33.33 H new ATOM 0 HE22 GLN A 5 3.073 -0.488 -7.129 1.00 33.33 H new ATOM 66 N VAL A 6 4.376 0.351 -0.436 1.00 71.31 N ATOM 67 CA VAL A 6 5.083 1.453 0.206 1.00 4.40 C ATOM 68 C VAL A 6 6.143 0.935 1.171 1.00 53.51 C ATOM 69 O VAL A 6 6.084 -0.198 1.650 1.00 75.23 O ATOM 70 CB VAL A 6 4.114 2.372 0.970 1.00 11.24 C ATOM 71 CG1 VAL A 6 3.452 3.359 0.020 1.00 22.21 C ATOM 72 CG2 VAL A 6 3.069 1.551 1.709 1.00 23.45 C ATOM 0 H VAL A 6 4.235 -0.464 0.160 1.00 71.31 H new ATOM 0 HA VAL A 6 5.565 2.026 -0.586 1.00 4.40 H new ATOM 0 HB VAL A 6 4.685 2.938 1.706 1.00 11.24 H new ATOM 0 HG11 VAL A 6 2.770 4.000 0.579 1.00 22.21 H new ATOM 0 HG12 VAL A 6 4.216 3.971 -0.459 1.00 22.21 H new ATOM 0 HG13 VAL A 6 2.895 2.813 -0.741 1.00 22.21 H new ATOM 0 HG21 VAL A 6 2.393 2.219 2.243 1.00 23.45 H new ATOM 0 HG22 VAL A 6 2.501 0.956 0.994 1.00 23.45 H new ATOM 0 HG23 VAL A 6 3.563 0.889 2.421 1.00 23.45 H new ATOM 82 N PRO A 7 7.139 1.784 1.468 1.00 70.11 N ATOM 83 CA PRO A 7 8.232 1.435 2.380 1.00 34.41 C ATOM 84 C PRO A 7 7.765 1.324 3.826 1.00 63.42 C ATOM 85 O PRO A 7 6.907 2.075 4.288 1.00 54.12 O ATOM 86 CB PRO A 7 9.211 2.601 2.222 1.00 53.23 C ATOM 87 CG PRO A 7 8.369 3.746 1.774 1.00 25.20 C ATOM 88 CD PRO A 7 7.274 3.150 0.934 1.00 73.21 C ATOM 0 HA PRO A 7 8.665 0.463 2.145 1.00 34.41 H new ATOM 0 HB2 PRO A 7 9.715 2.825 3.162 1.00 53.23 H new ATOM 0 HB3 PRO A 7 9.986 2.370 1.492 1.00 53.23 H new ATOM 0 HG2 PRO A 7 7.957 4.285 2.627 1.00 25.20 H new ATOM 0 HG3 PRO A 7 8.957 4.461 1.199 1.00 25.20 H new ATOM 0 HD2 PRO A 7 6.345 3.712 1.028 1.00 73.21 H new ATOM 0 HD3 PRO A 7 7.537 3.144 -0.124 1.00 73.21 H new ATOM 93 N PRO A 8 8.344 0.363 4.564 1.00 71.05 N ATOM 94 CA PRO A 8 9.368 -0.538 4.026 1.00 74.04 C ATOM 95 C PRO A 8 8.798 -1.523 3.012 1.00 2.10 C ATOM 96 O PRO A 8 7.582 -1.667 2.888 1.00 71.33 O ATOM 97 CB PRO A 8 9.873 -1.279 5.265 1.00 4.43 C ATOM 98 CG PRO A 8 8.739 -1.227 6.229 1.00 34.31 C ATOM 99 CD PRO A 8 8.044 0.084 5.977 1.00 32.34 C ATOM 0 HA PRO A 8 10.147 0.004 3.489 1.00 74.04 H new ATOM 0 HB2 PRO A 8 10.143 -2.308 5.028 1.00 4.43 H new ATOM 0 HB3 PRO A 8 10.763 -0.802 5.675 1.00 4.43 H new ATOM 0 HG2 PRO A 8 8.059 -2.065 6.078 1.00 34.31 H new ATOM 0 HG3 PRO A 8 9.097 -1.288 7.257 1.00 34.31 H new ATOM 0 HD2 PRO A 8 6.971 0.010 6.153 1.00 32.34 H new ATOM 0 HD3 PRO A 8 8.421 0.871 6.631 1.00 32.34 H new ATOM 104 N MET A 9 9.684 -2.201 2.289 1.00 1.30 N ATOM 105 CA MET A 9 9.267 -3.175 1.287 1.00 14.51 C ATOM 106 C MET A 9 8.092 -4.007 1.791 1.00 15.33 C ATOM 107 O MET A 9 7.181 -4.335 1.032 1.00 12.14 O ATOM 108 CB MET A 9 10.435 -4.092 0.920 1.00 61.33 C ATOM 109 CG MET A 9 11.150 -4.679 2.126 1.00 32.53 C ATOM 110 SD MET A 9 12.670 -5.538 1.683 1.00 43.32 S ATOM 111 CE MET A 9 13.789 -4.157 1.466 1.00 0.42 C ATOM 0 H MET A 9 10.694 -2.094 2.378 1.00 1.30 H new ATOM 0 HA MET A 9 8.948 -2.630 0.399 1.00 14.51 H new ATOM 0 HB2 MET A 9 10.065 -4.906 0.296 1.00 61.33 H new ATOM 0 HB3 MET A 9 11.152 -3.531 0.321 1.00 61.33 H new ATOM 0 HG2 MET A 9 11.381 -3.880 2.831 1.00 32.53 H new ATOM 0 HG3 MET A 9 10.482 -5.372 2.638 1.00 32.53 H new ATOM 0 HE1 MET A 9 14.383 -4.308 0.564 1.00 0.42 H new ATOM 0 HE2 MET A 9 13.215 -3.235 1.373 1.00 0.42 H new ATOM 0 HE3 MET A 9 14.451 -4.086 2.329 1.00 0.42 H new ATOM 119 N ALA A 10 8.120 -4.343 3.077 1.00 71.31 N ATOM 120 CA ALA A 10 7.055 -5.134 3.682 1.00 50.42 C ATOM 121 C ALA A 10 5.948 -4.238 4.227 1.00 25.41 C ATOM 122 O ALA A 10 5.769 -4.121 5.440 1.00 11.55 O ATOM 123 CB ALA A 10 7.616 -6.014 4.789 1.00 41.34 C ATOM 0 H ALA A 10 8.868 -4.080 3.719 1.00 71.31 H new ATOM 0 HA ALA A 10 6.624 -5.770 2.909 1.00 50.42 H new ATOM 0 HB1 ALA A 10 6.810 -6.599 5.232 1.00 41.34 H new ATOM 0 HB2 ALA A 10 8.367 -6.686 4.374 1.00 41.34 H new ATOM 0 HB3 ALA A 10 8.073 -5.388 5.555 1.00 41.34 H new ATOM 129 N THR A 11 5.204 -3.607 3.323 1.00 72.23 N ATOM 130 CA THR A 11 4.115 -2.720 3.713 1.00 40.12 C ATOM 131 C THR A 11 3.179 -2.451 2.540 1.00 45.31 C ATOM 132 O THR A 11 3.478 -1.631 1.672 1.00 1.33 O ATOM 133 CB THR A 11 4.648 -1.378 4.249 1.00 5.23 C ATOM 134 OG1 THR A 11 5.923 -1.572 4.872 1.00 54.51 O ATOM 135 CG2 THR A 11 3.675 -0.772 5.249 1.00 40.35 C ATOM 0 H THR A 11 5.336 -3.694 2.315 1.00 72.23 H new ATOM 0 HA THR A 11 3.564 -3.225 4.506 1.00 40.12 H new ATOM 0 HB THR A 11 4.756 -0.692 3.409 1.00 5.23 H new ATOM 0 HG1 THR A 11 6.631 -1.494 4.199 1.00 54.51 H new ATOM 0 HG21 THR A 11 4.072 0.175 5.615 1.00 40.35 H new ATOM 0 HG22 THR A 11 2.714 -0.600 4.764 1.00 40.35 H new ATOM 0 HG23 THR A 11 3.541 -1.456 6.087 1.00 40.35 H new ATOM 143 N GLU A 12 2.047 -3.145 2.521 1.00 22.44 N ATOM 144 CA GLU A 12 1.067 -2.980 1.454 1.00 45.22 C ATOM 145 C GLU A 12 -0.162 -2.228 1.954 1.00 11.11 C ATOM 146 O GLU A 12 -0.897 -2.719 2.812 1.00 32.30 O ATOM 147 CB GLU A 12 0.652 -4.343 0.896 1.00 25.13 C ATOM 148 CG GLU A 12 1.723 -5.007 0.048 1.00 25.20 C ATOM 149 CD GLU A 12 1.424 -6.467 -0.234 1.00 54.30 C ATOM 150 OE1 GLU A 12 0.274 -6.772 -0.617 1.00 53.22 O ATOM 151 OE2 GLU A 12 2.337 -7.303 -0.073 1.00 35.15 O ATOM 0 H GLU A 12 1.785 -3.827 3.232 1.00 22.44 H new ATOM 0 HA GLU A 12 1.530 -2.396 0.659 1.00 45.22 H new ATOM 0 HB2 GLU A 12 0.397 -5.003 1.725 1.00 25.13 H new ATOM 0 HB3 GLU A 12 -0.250 -4.221 0.296 1.00 25.13 H new ATOM 0 HG2 GLU A 12 1.817 -4.471 -0.896 1.00 25.20 H new ATOM 0 HG3 GLU A 12 2.684 -4.929 0.557 1.00 25.20 H new ATOM 156 N ILE A 13 -0.377 -1.032 1.415 1.00 64.44 N ATOM 157 CA ILE A 13 -1.516 -0.213 1.806 1.00 13.33 C ATOM 158 C ILE A 13 -2.648 -0.324 0.790 1.00 14.24 C ATOM 159 O ILE A 13 -2.463 -0.051 -0.396 1.00 12.14 O ATOM 160 CB ILE A 13 -1.119 1.268 1.954 1.00 55.34 C ATOM 161 CG1 ILE A 13 -2.340 2.112 2.325 1.00 71.01 C ATOM 162 CG2 ILE A 13 -0.487 1.779 0.667 1.00 3.45 C ATOM 163 CD1 ILE A 13 -3.016 1.667 3.603 1.00 64.11 C ATOM 0 H ILE A 13 0.223 -0.610 0.707 1.00 64.44 H new ATOM 0 HA ILE A 13 -1.858 -0.588 2.770 1.00 13.33 H new ATOM 0 HB ILE A 13 -0.385 1.353 2.755 1.00 55.34 H new ATOM 0 HG12 ILE A 13 -2.034 3.153 2.429 1.00 71.01 H new ATOM 0 HG13 ILE A 13 -3.061 2.071 1.509 1.00 71.01 H new ATOM 0 HG21 ILE A 13 -0.212 2.827 0.788 1.00 3.45 H new ATOM 0 HG22 ILE A 13 0.404 1.194 0.442 1.00 3.45 H new ATOM 0 HG23 ILE A 13 -1.200 1.683 -0.152 1.00 3.45 H new ATOM 0 HD11 ILE A 13 -3.873 2.310 3.804 1.00 64.11 H new ATOM 0 HD12 ILE A 13 -3.353 0.636 3.496 1.00 64.11 H new ATOM 0 HD13 ILE A 13 -2.310 1.734 4.431 1.00 64.11 H new ATOM 174 N CYS A 14 -3.823 -0.725 1.265 1.00 71.30 N ATOM 175 CA CYS A 14 -4.987 -0.871 0.400 1.00 64.22 C ATOM 176 C CYS A 14 -6.049 0.172 0.736 1.00 23.21 C ATOM 177 O CYS A 14 -6.036 0.762 1.817 1.00 64.12 O ATOM 178 CB CYS A 14 -5.576 -2.276 0.536 1.00 22.12 C ATOM 179 SG CYS A 14 -4.735 -3.537 -0.475 1.00 73.14 S ATOM 0 H CYS A 14 -3.994 -0.954 2.244 1.00 71.30 H new ATOM 0 HA CYS A 14 -4.665 -0.717 -0.630 1.00 64.22 H new ATOM 0 HB2 CYS A 14 -5.532 -2.577 1.583 1.00 22.12 H new ATOM 0 HB3 CYS A 14 -6.629 -2.245 0.257 1.00 22.12 H new ATOM 183 N PHE A 15 -6.969 0.394 -0.198 1.00 34.45 N ATOM 184 CA PHE A 15 -8.038 1.366 -0.002 1.00 10.14 C ATOM 185 C PHE A 15 -9.406 0.697 -0.097 1.00 61.32 C ATOM 186 O PHE A 15 -9.509 -0.488 -0.417 1.00 22.11 O ATOM 187 CB PHE A 15 -7.933 2.487 -1.036 1.00 51.25 C ATOM 188 CG PHE A 15 -7.254 3.722 -0.517 1.00 14.00 C ATOM 189 CD1 PHE A 15 -5.873 3.834 -0.548 1.00 70.32 C ATOM 190 CD2 PHE A 15 -7.996 4.770 0.003 1.00 54.54 C ATOM 191 CE1 PHE A 15 -5.245 4.967 -0.070 1.00 12.42 C ATOM 192 CE2 PHE A 15 -7.373 5.907 0.482 1.00 54.31 C ATOM 193 CZ PHE A 15 -5.996 6.006 0.445 1.00 54.11 C ATOM 0 H PHE A 15 -6.995 -0.086 -1.098 1.00 34.45 H new ATOM 0 HA PHE A 15 -7.930 1.791 0.996 1.00 10.14 H new ATOM 0 HB2 PHE A 15 -7.386 2.119 -1.904 1.00 51.25 H new ATOM 0 HB3 PHE A 15 -8.934 2.749 -1.378 1.00 51.25 H new ATOM 0 HD1 PHE A 15 -5.281 3.026 -0.951 1.00 70.32 H new ATOM 0 HD2 PHE A 15 -9.073 4.698 0.034 1.00 54.54 H new ATOM 0 HE1 PHE A 15 -4.168 5.041 -0.099 1.00 12.42 H new ATOM 0 HE2 PHE A 15 -7.963 6.717 0.885 1.00 54.31 H new ATOM 0 HZ PHE A 15 -5.507 6.894 0.818 1.00 54.11 H new ATOM 202 N SER A 16 -10.455 1.463 0.183 1.00 53.51 N ATOM 203 CA SER A 16 -11.817 0.945 0.134 1.00 24.11 C ATOM 204 C SER A 16 -12.372 1.013 -1.285 1.00 73.35 C ATOM 205 O SER A 16 -13.520 0.644 -1.533 1.00 63.03 O ATOM 206 CB SER A 16 -12.720 1.732 1.085 1.00 50.40 C ATOM 207 OG SER A 16 -12.530 3.128 0.929 1.00 11.12 O ATOM 0 H SER A 16 -10.388 2.446 0.447 1.00 53.51 H new ATOM 0 HA SER A 16 -11.794 -0.099 0.448 1.00 24.11 H new ATOM 0 HB2 SER A 16 -13.763 1.480 0.893 1.00 50.40 H new ATOM 0 HB3 SER A 16 -12.507 1.445 2.115 1.00 50.40 H new ATOM 0 HG SER A 16 -13.119 3.609 1.546 1.00 11.12 H new ATOM 212 N ASP A 17 -11.549 1.486 -2.215 1.00 41.25 N ATOM 213 CA ASP A 17 -11.956 1.601 -3.610 1.00 40.32 C ATOM 214 C ASP A 17 -11.185 0.615 -4.484 1.00 23.13 C ATOM 215 O ASP A 17 -10.892 0.899 -5.647 1.00 30.45 O ATOM 216 CB ASP A 17 -11.733 3.028 -4.112 1.00 74.12 C ATOM 217 CG ASP A 17 -10.272 3.323 -4.390 1.00 73.33 C ATOM 218 OD1 ASP A 17 -9.523 3.579 -3.425 1.00 32.25 O ATOM 219 OD2 ASP A 17 -9.878 3.298 -5.575 1.00 24.33 O ATOM 0 H ASP A 17 -10.596 1.796 -2.027 1.00 41.25 H new ATOM 0 HA ASP A 17 -13.018 1.363 -3.674 1.00 40.32 H new ATOM 0 HB2 ASP A 17 -12.312 3.184 -5.022 1.00 74.12 H new ATOM 0 HB3 ASP A 17 -12.108 3.734 -3.371 1.00 74.12 H new TER 223 ASP A 17