USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 100 hydrogens (2 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 1 ILE N :NH3+ 163:sc= -0.72 (180deg=-1.54!) USER MOD Single : A 5 GLN : amide:sc= -1.82 K(o=-1.8,f=-3.4!) USER MOD Single : A 9 HIS : no HE2:sc= -2.57! C(o=-2.6!,f=-3.7!) USER MOD Single : A 10 HIS : no HD1:sc= -0.346 X(o=-0.35,f=-0.11) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0623 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -6.356 4.420 -1.600 1.00 0.00 N ATOM 2 CA ILE A 1 -5.610 5.642 -1.189 1.00 0.00 C ATOM 3 C ILE A 1 -4.394 5.260 -0.336 1.00 0.00 C ATOM 4 O ILE A 1 -3.640 6.106 0.102 1.00 0.00 O ATOM 5 CB ILE A 1 -6.616 6.455 -0.376 1.00 0.00 C ATOM 6 CG1 ILE A 1 -5.971 7.788 0.056 1.00 0.00 C ATOM 7 CG2 ILE A 1 -7.063 5.640 0.843 1.00 0.00 C ATOM 8 CD1 ILE A 1 -5.428 7.699 1.489 1.00 0.00 C ATOM 0 H1 ILE A 1 -7.309 4.686 -1.919 1.00 0.00 H new ATOM 0 H2 ILE A 1 -5.850 3.949 -2.377 1.00 0.00 H new ATOM 0 H3 ILE A 1 -6.431 3.770 -0.791 1.00 0.00 H new ATOM 0 HA ILE A 1 -5.226 6.205 -2.040 1.00 0.00 H new ATOM 0 HB ILE A 1 -7.493 6.678 -0.983 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -5.161 8.043 -0.628 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -6.707 8.590 -0.009 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -7.781 6.219 1.424 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -7.529 4.713 0.510 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -6.197 5.408 1.463 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -4.979 8.652 1.768 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -6.244 7.468 2.174 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -4.675 6.913 1.545 1.00 0.00 H new ATOM 22 N CYS A 2 -4.189 3.991 -0.114 1.00 0.00 N ATOM 23 CA CYS A 2 -3.009 3.558 0.700 1.00 0.00 C ATOM 24 C CYS A 2 -2.071 2.704 -0.159 1.00 0.00 C ATOM 25 O CYS A 2 -2.430 1.639 -0.620 1.00 0.00 O ATOM 26 CB CYS A 2 -3.542 2.743 1.901 1.00 0.00 C ATOM 27 SG CYS A 2 -5.201 2.071 1.588 1.00 0.00 S ATOM 0 H CYS A 2 -4.782 3.235 -0.457 1.00 0.00 H new ATOM 0 HA CYS A 2 -2.445 4.420 1.055 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -2.855 1.925 2.117 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -3.570 3.378 2.786 1.00 0.00 H new ATOM 32 N VAL A 3 -0.871 3.173 -0.379 1.00 0.00 N ATOM 33 CA VAL A 3 0.103 2.407 -1.210 1.00 0.00 C ATOM 34 C VAL A 3 1.383 2.165 -0.413 1.00 0.00 C ATOM 35 O VAL A 3 2.410 1.794 -0.945 1.00 0.00 O ATOM 36 CB VAL A 3 0.363 3.313 -2.413 1.00 0.00 C ATOM 37 CG1 VAL A 3 1.707 2.977 -3.066 1.00 0.00 C ATOM 38 CG2 VAL A 3 -0.752 3.126 -3.444 1.00 0.00 C ATOM 0 H VAL A 3 -0.522 4.060 -0.016 1.00 0.00 H new ATOM 0 HA VAL A 3 -0.265 1.426 -1.512 1.00 0.00 H new ATOM 0 HB VAL A 3 0.387 4.346 -2.067 1.00 0.00 H new ATOM 0 HG11 VAL A 3 1.871 3.634 -3.920 1.00 0.00 H new ATOM 0 HG12 VAL A 3 2.509 3.117 -2.341 1.00 0.00 H new ATOM 0 HG13 VAL A 3 1.699 1.940 -3.402 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -0.566 3.772 -4.302 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -0.775 2.086 -3.771 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -1.710 3.386 -2.995 1.00 0.00 H new ATOM 48 N VAL A 4 1.312 2.375 0.859 1.00 0.00 N ATOM 49 CA VAL A 4 2.507 2.167 1.732 1.00 0.00 C ATOM 50 C VAL A 4 3.284 0.928 1.289 1.00 0.00 C ATOM 51 O VAL A 4 2.789 0.090 0.562 1.00 0.00 O ATOM 52 CB VAL A 4 1.961 1.989 3.154 1.00 0.00 C ATOM 53 CG1 VAL A 4 0.657 1.183 3.120 1.00 0.00 C ATOM 54 CG2 VAL A 4 2.989 1.252 4.021 1.00 0.00 C ATOM 0 H VAL A 4 0.472 2.686 1.347 1.00 0.00 H new ATOM 0 HA VAL A 4 3.198 3.008 1.675 1.00 0.00 H new ATOM 0 HB VAL A 4 1.766 2.974 3.579 1.00 0.00 H new ATOM 0 HG11 VAL A 4 0.277 1.062 4.135 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -0.082 1.711 2.517 1.00 0.00 H new ATOM 0 HG13 VAL A 4 0.847 0.202 2.684 1.00 0.00 H new ATOM 0 HG21 VAL A 4 2.594 1.130 5.029 1.00 0.00 H new ATOM 0 HG22 VAL A 4 3.193 0.272 3.590 1.00 0.00 H new ATOM 0 HG23 VAL A 4 3.912 1.830 4.061 1.00 0.00 H new ATOM 64 N GLN A 5 4.505 0.824 1.719 1.00 0.00 N ATOM 65 CA GLN A 5 5.345 -0.339 1.325 1.00 0.00 C ATOM 66 C GLN A 5 5.465 -0.391 -0.196 1.00 0.00 C ATOM 67 O GLN A 5 4.552 -0.783 -0.896 1.00 0.00 O ATOM 68 CB GLN A 5 4.630 -1.579 1.846 1.00 0.00 C ATOM 69 CG GLN A 5 4.939 -1.763 3.333 1.00 0.00 C ATOM 70 CD GLN A 5 4.072 -2.888 3.898 1.00 0.00 C ATOM 71 OE1 GLN A 5 2.899 -2.977 3.596 1.00 0.00 O ATOM 72 NE2 GLN A 5 4.603 -3.755 4.717 1.00 0.00 N ATOM 0 H GLN A 5 4.963 1.499 2.331 1.00 0.00 H new ATOM 0 HA GLN A 5 6.352 -0.269 1.736 1.00 0.00 H new ATOM 0 HB2 GLN A 5 3.555 -1.481 1.697 1.00 0.00 H new ATOM 0 HB3 GLN A 5 4.950 -2.458 1.286 1.00 0.00 H new ATOM 0 HG2 GLN A 5 5.994 -1.999 3.470 1.00 0.00 H new ATOM 0 HG3 GLN A 5 4.747 -0.836 3.873 1.00 0.00 H new ATOM 0 HE21 GLN A 5 5.588 -3.680 4.971 1.00 0.00 H new ATOM 0 HE22 GLN A 5 4.033 -4.507 5.103 1.00 0.00 H new ATOM 81 N ASP A 6 6.586 0.014 -0.699 1.00 0.00 N ATOM 82 CA ASP A 6 6.806 0.017 -2.176 1.00 0.00 C ATOM 83 C ASP A 6 7.016 -1.405 -2.696 1.00 0.00 C ATOM 84 O ASP A 6 6.836 -1.685 -3.864 1.00 0.00 O ATOM 85 CB ASP A 6 8.085 0.825 -2.370 1.00 0.00 C ATOM 86 CG ASP A 6 7.733 2.279 -2.692 1.00 0.00 C ATOM 87 OD1 ASP A 6 6.564 2.616 -2.617 1.00 0.00 O ATOM 88 OD2 ASP A 6 8.641 3.030 -3.008 1.00 0.00 O ATOM 0 H ASP A 6 7.376 0.350 -0.148 1.00 0.00 H new ATOM 0 HA ASP A 6 5.953 0.431 -2.713 1.00 0.00 H new ATOM 0 HB2 ASP A 6 8.695 0.780 -1.468 1.00 0.00 H new ATOM 0 HB3 ASP A 6 8.678 0.397 -3.178 1.00 0.00 H new ATOM 93 N TRP A 7 7.419 -2.296 -1.841 1.00 0.00 N ATOM 94 CA TRP A 7 7.670 -3.695 -2.286 1.00 0.00 C ATOM 95 C TRP A 7 6.698 -4.658 -1.611 1.00 0.00 C ATOM 96 O TRP A 7 6.548 -5.792 -2.017 1.00 0.00 O ATOM 97 CB TRP A 7 9.105 -3.996 -1.845 1.00 0.00 C ATOM 98 CG TRP A 7 9.345 -3.463 -0.464 1.00 0.00 C ATOM 99 CD1 TRP A 7 10.150 -2.419 -0.166 1.00 0.00 C ATOM 100 CD2 TRP A 7 8.792 -3.925 0.802 1.00 0.00 C ATOM 101 NE1 TRP A 7 10.128 -2.211 1.202 1.00 0.00 N ATOM 102 CE2 TRP A 7 9.303 -3.114 1.842 1.00 0.00 C ATOM 103 CE3 TRP A 7 7.906 -4.957 1.143 1.00 0.00 C ATOM 104 CZ2 TRP A 7 8.945 -3.325 3.176 1.00 0.00 C ATOM 105 CZ3 TRP A 7 7.541 -5.173 2.481 1.00 0.00 C ATOM 106 CH2 TRP A 7 8.059 -4.358 3.496 1.00 0.00 C ATOM 0 H TRP A 7 7.587 -2.119 -0.851 1.00 0.00 H new ATOM 0 HA TRP A 7 7.533 -3.812 -3.361 1.00 0.00 H new ATOM 0 HB2 TRP A 7 9.281 -5.072 -1.863 1.00 0.00 H new ATOM 0 HB3 TRP A 7 9.810 -3.546 -2.544 1.00 0.00 H new ATOM 0 HD1 TRP A 7 10.718 -1.841 -0.880 1.00 0.00 H new ATOM 0 HE1 TRP A 7 10.656 -1.480 1.679 1.00 0.00 H new ATOM 0 HE3 TRP A 7 7.501 -5.592 0.369 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 9.350 -2.695 3.954 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 6.857 -5.971 2.729 1.00 0.00 H new ATOM 0 HH2 TRP A 7 7.774 -4.527 4.524 1.00 0.00 H new ATOM 117 N GLY A 8 6.055 -4.223 -0.567 1.00 0.00 N ATOM 118 CA GLY A 8 5.114 -5.126 0.149 1.00 0.00 C ATOM 119 C GLY A 8 3.764 -4.436 0.342 1.00 0.00 C ATOM 120 O GLY A 8 3.429 -4.001 1.426 1.00 0.00 O ATOM 0 H GLY A 8 6.139 -3.284 -0.178 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.982 -6.048 -0.417 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.531 -5.403 1.117 1.00 0.00 H new ATOM 124 N HIS A 9 2.976 -4.345 -0.694 1.00 0.00 N ATOM 125 CA HIS A 9 1.645 -3.697 -0.554 1.00 0.00 C ATOM 126 C HIS A 9 0.661 -4.688 0.073 1.00 0.00 C ATOM 127 O HIS A 9 0.942 -5.863 0.186 1.00 0.00 O ATOM 128 CB HIS A 9 1.212 -3.341 -1.979 1.00 0.00 C ATOM 129 CG HIS A 9 2.379 -2.778 -2.748 1.00 0.00 C ATOM 130 ND1 HIS A 9 3.152 -3.559 -3.594 1.00 0.00 N ATOM 131 CD2 HIS A 9 2.912 -1.515 -2.815 1.00 0.00 C ATOM 132 CE1 HIS A 9 4.100 -2.764 -4.127 1.00 0.00 C ATOM 133 NE2 HIS A 9 3.998 -1.508 -3.685 1.00 0.00 N ATOM 0 H HIS A 9 3.197 -4.691 -1.628 1.00 0.00 H new ATOM 0 HA HIS A 9 1.677 -2.814 0.084 1.00 0.00 H new ATOM 0 HB2 HIS A 9 0.828 -4.228 -2.483 1.00 0.00 H new ATOM 0 HB3 HIS A 9 0.400 -2.614 -1.950 1.00 0.00 H new ATOM 0 HD1 HIS A 9 3.026 -4.554 -3.779 1.00 0.00 H new ATOM 0 HD2 HIS A 9 2.544 -0.656 -2.274 1.00 0.00 H new ATOM 0 HE1 HIS A 9 4.851 -3.101 -4.826 1.00 0.00 H new ATOM 141 N HIS A 10 -0.487 -4.228 0.486 1.00 0.00 N ATOM 142 CA HIS A 10 -1.475 -5.156 1.106 1.00 0.00 C ATOM 143 C HIS A 10 -2.640 -5.415 0.146 1.00 0.00 C ATOM 144 O HIS A 10 -2.605 -6.326 -0.658 1.00 0.00 O ATOM 145 CB HIS A 10 -1.963 -4.435 2.363 1.00 0.00 C ATOM 146 CG HIS A 10 -1.103 -4.824 3.533 1.00 0.00 C ATOM 147 ND1 HIS A 10 -1.215 -4.207 4.769 1.00 0.00 N ATOM 148 CD2 HIS A 10 -0.112 -5.762 3.671 1.00 0.00 C ATOM 149 CE1 HIS A 10 -0.313 -4.777 5.590 1.00 0.00 C ATOM 150 NE2 HIS A 10 0.386 -5.731 4.971 1.00 0.00 N ATOM 0 H HIS A 10 -0.784 -3.254 0.422 1.00 0.00 H new ATOM 0 HA HIS A 10 -1.037 -6.127 1.338 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -1.925 -3.356 2.214 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -3.003 -4.693 2.562 1.00 0.00 H new ATOM 0 HD2 HIS A 10 0.230 -6.424 2.890 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -0.172 -4.497 6.623 1.00 0.00 H new ATOM 0 HE2 HIS A 10 1.126 -6.312 5.365 1.00 0.00 H new ATOM 158 N ARG A 11 -3.674 -4.623 0.226 1.00 0.00 N ATOM 159 CA ARG A 11 -4.844 -4.824 -0.677 1.00 0.00 C ATOM 160 C ARG A 11 -5.900 -3.747 -0.415 1.00 0.00 C ATOM 161 O ARG A 11 -7.017 -4.040 -0.037 1.00 0.00 O ATOM 162 CB ARG A 11 -5.392 -6.203 -0.314 1.00 0.00 C ATOM 163 CG ARG A 11 -5.938 -6.171 1.116 1.00 0.00 C ATOM 164 CD ARG A 11 -5.024 -6.989 2.030 1.00 0.00 C ATOM 165 NE ARG A 11 -5.772 -8.252 2.289 1.00 0.00 N ATOM 166 CZ ARG A 11 -5.631 -8.872 3.429 1.00 0.00 C ATOM 167 NH1 ARG A 11 -4.515 -8.766 4.097 1.00 0.00 N ATOM 168 NH2 ARG A 11 -6.607 -9.600 3.900 1.00 0.00 N ATOM 0 H ARG A 11 -3.760 -3.844 0.879 1.00 0.00 H new ATOM 0 HA ARG A 11 -4.570 -4.757 -1.730 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -6.181 -6.488 -1.010 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -4.606 -6.953 -0.398 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -5.998 -5.142 1.471 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -6.950 -6.576 1.139 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.064 -7.189 1.553 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -4.814 -6.457 2.958 1.00 0.00 H new ATOM 0 HE ARG A 11 -6.394 -8.632 1.575 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -3.752 -8.198 3.728 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -4.406 -9.251 4.988 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -7.479 -9.684 3.377 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -6.498 -10.085 4.791 1.00 0.00 H new ATOM 182 N CYS A 12 -5.554 -2.504 -0.607 1.00 0.00 N ATOM 183 CA CYS A 12 -6.538 -1.409 -0.362 1.00 0.00 C ATOM 184 C CYS A 12 -7.607 -1.393 -1.459 1.00 0.00 C ATOM 185 O CYS A 12 -8.639 -2.024 -1.344 1.00 0.00 O ATOM 186 CB CYS A 12 -5.714 -0.123 -0.408 1.00 0.00 C ATOM 187 SG CYS A 12 -4.881 0.121 1.178 1.00 0.00 S ATOM 0 H CYS A 12 -4.634 -2.198 -0.923 1.00 0.00 H new ATOM 0 HA CYS A 12 -7.060 -1.532 0.587 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -4.979 -0.179 -1.211 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -6.360 0.727 -0.625 1.00 0.00 H new ATOM 192 N THR A 13 -7.368 -0.670 -2.520 1.00 0.00 N ATOM 193 CA THR A 13 -8.368 -0.603 -3.623 1.00 0.00 C ATOM 194 C THR A 13 -8.128 -1.735 -4.627 1.00 0.00 C ATOM 195 O THR A 13 -7.084 -2.353 -4.631 1.00 0.00 O ATOM 196 CB THR A 13 -8.138 0.759 -4.285 1.00 0.00 C ATOM 197 OG1 THR A 13 -7.364 1.581 -3.419 1.00 0.00 O ATOM 198 CG2 THR A 13 -9.484 1.432 -4.561 1.00 0.00 C ATOM 0 H THR A 13 -6.521 -0.122 -2.670 1.00 0.00 H new ATOM 0 HA THR A 13 -9.390 -0.713 -3.260 1.00 0.00 H new ATOM 0 HB THR A 13 -7.606 0.619 -5.226 1.00 0.00 H new ATOM 0 HG1 THR A 13 -7.215 2.452 -3.842 1.00 0.00 H new ATOM 0 HG21 THR A 13 -9.317 2.401 -5.032 1.00 0.00 H new ATOM 0 HG22 THR A 13 -10.076 0.803 -5.226 1.00 0.00 H new ATOM 0 HG23 THR A 13 -10.020 1.573 -3.622 1.00 0.00 H new HETATM 206 N NH2 A 14 -9.062 -2.031 -5.487 1.00 0.00 N TER 209 NH2 A 14