USER MOD reduce.3.24.130724 H: found=0, std=0, add=105, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 102 hydrogens (36 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 CYS H2 : A 1 CYS N : A 14 ARG C :(NH2R) USER MOD NoAdj-H: A 1 CYS H3 : A 1 CYS N : A 14 ARG C :(NH2R) USER MOD NoAdj-H: A 11 DPN H2 : A 11 DPN N : A 10 HIS C :(H bumps) USER MOD NoAdj-H: A 12 MMO H2 : A 12 MMO N : A 11 DPN C :(H bumps) USER MOD Single : A 1 CYS N :NH3+ -108:sc= -0.24 (180deg=-1.54!) USER MOD Single : A 2 THR OG1 : rot -55:sc= 0.813 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 10 HIS : no HE2:sc= -1.89 K(o=-1.9,f=-3.6!) USER MOD Single : A 12 MMO NH1 :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 0.303 -3.030 1.358 1.00 0.54 N ATOM 2 CA CYS A 1 1.337 -2.039 1.088 1.00 62.31 C ATOM 3 C CYS A 1 2.583 -2.698 0.506 1.00 61.44 C ATOM 4 O CYS A 1 2.766 -3.912 0.611 1.00 70.24 O ATOM 5 CB CYS A 1 1.697 -1.286 2.370 1.00 45.13 C ATOM 6 SG CYS A 1 0.352 -0.246 3.025 1.00 0.31 S ATOM 0 H1 CYS A 1 -0.465 -2.928 0.664 1.00 0.54 H new ATOM 0 HA CYS A 1 0.946 -1.332 0.356 1.00 62.31 H new ATOM 0 HB2 CYS A 1 1.988 -2.008 3.133 1.00 45.13 H new ATOM 0 HB3 CYS A 1 2.567 -0.658 2.177 1.00 45.13 H new ATOM 10 N THR A 2 3.442 -1.890 -0.109 1.00 74.12 N ATOM 11 CA THR A 2 4.670 -2.395 -0.710 1.00 62.03 C ATOM 12 C THR A 2 5.891 -1.968 0.098 1.00 60.25 C ATOM 13 O THR A 2 5.772 -1.558 1.251 1.00 54.05 O ATOM 14 CB THR A 2 4.831 -1.901 -2.161 1.00 23.04 C ATOM 15 OG1 THR A 2 5.198 -0.517 -2.169 1.00 74.13 O ATOM 16 CG2 THR A 2 3.540 -2.093 -2.943 1.00 63.02 C ATOM 0 H THR A 2 3.309 -0.883 -0.204 1.00 74.12 H new ATOM 0 HA THR A 2 4.598 -3.483 -0.711 1.00 62.03 H new ATOM 0 HB THR A 2 5.617 -2.487 -2.637 1.00 23.04 H new ATOM 0 HG1 THR A 2 4.539 -0.001 -1.660 1.00 74.13 H new ATOM 0 HG21 THR A 2 3.677 -1.737 -3.964 1.00 63.02 H new ATOM 0 HG22 THR A 2 3.278 -3.151 -2.959 1.00 63.02 H new ATOM 0 HG23 THR A 2 2.739 -1.528 -2.467 1.00 63.02 H new ATOM 24 N ALA A 3 7.066 -2.067 -0.518 1.00 20.05 N ATOM 25 CA ALA A 3 8.308 -1.690 0.143 1.00 42.53 C ATOM 26 C ALA A 3 9.134 -0.753 -0.733 1.00 74.30 C ATOM 27 O ALA A 3 10.230 -1.103 -1.172 1.00 4.31 O ATOM 28 CB ALA A 3 9.115 -2.929 0.499 1.00 60.42 C ATOM 0 H ALA A 3 7.182 -2.405 -1.473 1.00 20.05 H new ATOM 0 HA ALA A 3 8.054 -1.159 1.061 1.00 42.53 H new ATOM 0 HB1 ALA A 3 10.040 -2.631 0.992 1.00 60.42 H new ATOM 0 HB2 ALA A 3 8.534 -3.562 1.170 1.00 60.42 H new ATOM 0 HB3 ALA A 3 9.350 -3.483 -0.410 1.00 60.42 H new ATOM 34 N SER A 4 8.599 0.438 -0.986 1.00 43.01 N ATOM 35 CA SER A 4 9.284 1.424 -1.814 1.00 22.42 C ATOM 36 C SER A 4 9.646 2.660 -0.998 1.00 43.02 C ATOM 37 O SER A 4 9.185 2.830 0.130 1.00 23.13 O ATOM 38 CB SER A 4 8.407 1.821 -3.002 1.00 2.12 C ATOM 39 OG SER A 4 9.195 2.115 -4.142 1.00 33.55 O ATOM 0 H SER A 4 7.693 0.743 -0.629 1.00 43.01 H new ATOM 0 HA SER A 4 10.204 0.974 -2.186 1.00 22.42 H new ATOM 0 HB2 SER A 4 7.715 1.011 -3.234 1.00 2.12 H new ATOM 0 HB3 SER A 4 7.804 2.690 -2.739 1.00 2.12 H new ATOM 0 HG SER A 4 8.611 2.364 -4.888 1.00 33.55 H new ATOM 44 N ILE A 5 10.478 3.521 -1.577 1.00 14.22 N ATOM 45 CA ILE A 5 10.902 4.742 -0.905 1.00 41.21 C ATOM 46 C ILE A 5 10.659 5.965 -1.784 1.00 45.22 C ATOM 47 O ILE A 5 11.375 6.217 -2.752 1.00 42.21 O ATOM 48 CB ILE A 5 12.393 4.686 -0.524 1.00 22.14 C ATOM 49 CG1 ILE A 5 12.828 6.004 0.121 1.00 55.32 C ATOM 50 CG2 ILE A 5 13.242 4.385 -1.750 1.00 22.20 C ATOM 51 CD1 ILE A 5 13.295 5.852 1.551 1.00 55.12 C ATOM 0 H ILE A 5 10.871 3.394 -2.510 1.00 14.22 H new ATOM 0 HA ILE A 5 10.306 4.826 0.004 1.00 41.21 H new ATOM 0 HB ILE A 5 12.537 3.884 0.200 1.00 22.14 H new ATOM 0 HG12 ILE A 5 13.633 6.441 -0.471 1.00 55.32 H new ATOM 0 HG13 ILE A 5 11.994 6.706 0.092 1.00 55.32 H new ATOM 0 HG21 ILE A 5 14.293 4.349 -1.465 1.00 22.20 H new ATOM 0 HG22 ILE A 5 12.947 3.424 -2.170 1.00 22.20 H new ATOM 0 HG23 ILE A 5 13.095 5.167 -2.495 1.00 22.20 H new ATOM 0 HD11 ILE A 5 13.588 6.826 1.944 1.00 55.12 H new ATOM 0 HD12 ILE A 5 12.485 5.445 2.157 1.00 55.12 H new ATOM 0 HD13 ILE A 5 14.149 5.176 1.585 1.00 55.12 H new ATOM 62 N PRO A 6 9.624 6.746 -1.437 1.00 64.13 N ATOM 63 CA PRO A 6 8.765 6.456 -0.285 1.00 54.21 C ATOM 64 C PRO A 6 7.889 5.228 -0.511 1.00 72.42 C ATOM 65 O PRO A 6 7.774 4.713 -1.624 1.00 33.41 O ATOM 66 CB PRO A 6 7.900 7.713 -0.163 1.00 65.43 C ATOM 67 CG PRO A 6 7.877 8.293 -1.535 1.00 44.43 C ATOM 68 CD PRO A 6 9.215 7.971 -2.142 1.00 10.44 C ATOM 0 HA PRO A 6 9.345 6.232 0.610 1.00 54.21 H new ATOM 0 HB2 PRO A 6 6.895 7.470 0.181 1.00 65.43 H new ATOM 0 HB3 PRO A 6 8.321 8.415 0.556 1.00 65.43 H new ATOM 0 HG2 PRO A 6 7.067 7.866 -2.126 1.00 44.43 H new ATOM 0 HG3 PRO A 6 7.713 9.370 -1.501 1.00 44.43 H new ATOM 0 HD2 PRO A 6 9.140 7.810 -3.217 1.00 10.44 H new ATOM 0 HD3 PRO A 6 9.930 8.780 -1.990 1.00 10.44 H new ATOM 73 N PRO A 7 7.254 4.746 0.568 1.00 24.50 N ATOM 74 CA PRO A 7 6.377 3.573 0.511 1.00 25.03 C ATOM 75 C PRO A 7 5.083 3.854 -0.245 1.00 22.43 C ATOM 76 O PRO A 7 4.510 4.938 -0.133 1.00 22.43 O ATOM 77 CB PRO A 7 6.082 3.280 1.985 1.00 62.34 C ATOM 78 CG PRO A 7 6.258 4.590 2.674 1.00 71.43 C ATOM 79 CD PRO A 7 7.346 5.309 1.926 1.00 11.52 C ATOM 0 HA PRO A 7 6.841 2.741 -0.019 1.00 25.03 H new ATOM 0 HB2 PRO A 7 5.071 2.896 2.118 1.00 62.34 H new ATOM 0 HB3 PRO A 7 6.763 2.528 2.383 1.00 62.34 H new ATOM 0 HG2 PRO A 7 5.332 5.164 2.663 1.00 71.43 H new ATOM 0 HG3 PRO A 7 6.532 4.447 3.719 1.00 71.43 H new ATOM 0 HD2 PRO A 7 7.189 6.388 1.926 1.00 11.52 H new ATOM 0 HD3 PRO A 7 8.325 5.130 2.370 1.00 11.52 H new ATOM 84 N ILE A 8 4.628 2.869 -1.014 1.00 22.22 N ATOM 85 CA ILE A 8 3.401 3.010 -1.788 1.00 3.14 C ATOM 86 C ILE A 8 2.494 1.798 -1.605 1.00 33.40 C ATOM 87 O ILE A 8 2.949 0.654 -1.662 1.00 5.41 O ATOM 88 CB ILE A 8 3.698 3.195 -3.287 1.00 22.02 C ATOM 89 CG1 ILE A 8 2.424 2.996 -4.110 1.00 50.34 C ATOM 90 CG2 ILE A 8 4.781 2.223 -3.736 1.00 44.13 C ATOM 91 CD1 ILE A 8 2.262 1.592 -4.644 1.00 31.02 C ATOM 0 H ILE A 8 5.091 1.966 -1.117 1.00 22.22 H new ATOM 0 HA ILE A 8 2.893 3.900 -1.416 1.00 3.14 H new ATOM 0 HB ILE A 8 4.058 4.211 -3.448 1.00 22.02 H new ATOM 0 HG12 ILE A 8 1.560 3.243 -3.493 1.00 50.34 H new ATOM 0 HG13 ILE A 8 2.429 3.695 -4.946 1.00 50.34 H new ATOM 0 HG21 ILE A 8 4.980 2.366 -4.798 1.00 44.13 H new ATOM 0 HG22 ILE A 8 5.693 2.407 -3.168 1.00 44.13 H new ATOM 0 HG23 ILE A 8 4.446 1.200 -3.564 1.00 44.13 H new ATOM 0 HD11 ILE A 8 1.337 1.525 -5.217 1.00 31.02 H new ATOM 0 HD12 ILE A 8 3.107 1.348 -5.288 1.00 31.02 H new ATOM 0 HD13 ILE A 8 2.225 0.888 -3.812 1.00 31.02 H new ATOM 102 N CYS A 9 1.209 2.054 -1.389 1.00 71.02 N ATOM 103 CA CYS A 9 0.237 0.984 -1.199 1.00 54.41 C ATOM 104 C CYS A 9 -0.644 0.825 -2.437 1.00 1.40 C ATOM 105 O CYS A 9 -0.815 1.763 -3.215 1.00 51.53 O ATOM 106 CB CYS A 9 -0.634 1.269 0.026 1.00 75.30 C ATOM 107 SG CYS A 9 0.252 1.139 1.612 1.00 62.21 S ATOM 0 H CYS A 9 0.816 2.994 -1.341 1.00 71.02 H new ATOM 0 HA CYS A 9 0.783 0.054 -1.040 1.00 54.41 H new ATOM 0 HB2 CYS A 9 -1.052 2.272 -0.064 1.00 75.30 H new ATOM 0 HB3 CYS A 9 -1.473 0.573 0.032 1.00 75.30 H new ATOM 111 N HIS A 10 -1.200 -0.369 -2.610 1.00 32.04 N ATOM 112 CA HIS A 10 -2.063 -0.653 -3.751 1.00 11.51 C ATOM 113 C HIS A 10 -3.374 -1.288 -3.296 1.00 32.23 C ATOM 114 O HIS A 10 -4.007 -2.034 -4.044 1.00 72.13 O ATOM 115 CB HIS A 10 -1.351 -1.576 -4.740 1.00 50.31 C ATOM 116 CG HIS A 10 -0.869 -2.854 -4.126 1.00 53.25 C ATOM 117 ND1 HIS A 10 0.462 -3.214 -4.087 1.00 1.23 N ATOM 118 CD2 HIS A 10 -1.546 -3.857 -3.523 1.00 14.43 C ATOM 119 CE1 HIS A 10 0.580 -4.386 -3.488 1.00 63.25 C ATOM 120 NE2 HIS A 10 -0.625 -4.797 -3.135 1.00 24.30 N ATOM 0 H HIS A 10 -1.069 -1.156 -1.975 1.00 32.04 H new ATOM 0 HA HIS A 10 -2.290 0.291 -4.247 1.00 11.51 H new ATOM 0 HB2 HIS A 10 -2.030 -1.810 -5.560 1.00 50.31 H new ATOM 0 HB3 HIS A 10 -0.501 -1.047 -5.171 1.00 50.31 H new ATOM 0 HD1 HIS A 10 1.234 -2.662 -4.462 1.00 1.23 H new ATOM 0 HD2 HIS A 10 -2.614 -3.909 -3.374 1.00 14.43 H new ATOM 0 HE1 HIS A 10 1.504 -4.918 -3.316 1.00 63.25 H new HETATM 127 N DPN A 11 -3.775 -0.989 -2.065 1.00 1.40 N HETATM 128 CA DPN A 11 -5.011 -1.532 -1.511 1.00 61.53 C HETATM 129 C DPN A 11 -5.211 -1.064 -0.073 1.00 10.45 C HETATM 130 O DPN A 11 -4.698 -0.020 0.330 1.00 60.12 O HETATM 131 CB DPN A 11 -6.206 -1.112 -2.368 1.00 72.23 C HETATM 132 CG DPN A 11 -6.083 0.275 -2.930 1.00 12.21 C HETATM 133 CD1 DPN A 11 -6.025 0.479 -4.299 1.00 55.20 C HETATM 134 CD2 DPN A 11 -6.027 1.376 -2.089 1.00 73.20 C HETATM 135 CE1 DPN A 11 -5.912 1.755 -4.820 1.00 41.31 C HETATM 136 CE2 DPN A 11 -5.914 2.653 -2.604 1.00 52.12 C HETATM 137 CZ DPN A 11 -5.856 2.843 -3.970 1.00 62.34 C HETATM 0 HZ DPN A 11 -5.766 3.850 -4.378 1.00 62.34 H new HETATM 0 HE2 DPN A 11 -5.871 3.510 -1.932 1.00 52.12 H new HETATM 0 HE1 DPN A 11 -5.867 1.902 -5.899 1.00 41.31 H new HETATM 0 HD2 DPN A 11 -6.073 1.232 -1.009 1.00 73.20 H new HETATM 0 HD1 DPN A 11 -6.069 -0.376 -4.973 1.00 55.20 H new HETATM 0 HB3 DPN A 11 -6.320 -1.819 -3.189 1.00 72.23 H new HETATM 0 HB2 DPN A 11 -7.113 -1.173 -1.767 1.00 72.23 H new HETATM 0 HA DPN A 11 -4.936 -2.619 -1.514 1.00 61.53 H new HETATM 0 H DPN A 11 -3.183 -0.385 -1.495 1.00 1.40 H new HETATM 147 N MMO A 12 -5.963 -1.845 0.698 1.00 33.14 N HETATM 148 CA MMO A 12 -6.232 -1.513 2.091 1.00 14.00 C HETATM 149 C MMO A 12 -6.107 -2.747 2.979 1.00 35.31 C HETATM 150 O MMO A 12 -7.107 -3.360 3.351 1.00 31.04 O HETATM 151 CB MMO A 12 -7.632 -0.910 2.231 1.00 3.24 C HETATM 152 CG MMO A 12 -7.724 0.533 1.766 1.00 71.14 C HETATM 153 CD MMO A 12 -9.100 1.120 2.035 1.00 62.02 C HETATM 154 NE MMO A 12 -9.122 2.569 1.857 1.00 64.13 N HETATM 155 CZ MMO A 12 -10.228 3.300 1.921 1.00 50.13 C HETATM 156 NH2 MMO A 12 -11.397 2.722 2.158 1.00 3.41 N HETATM 157 NH1 MMO A 12 -10.168 4.614 1.748 1.00 62.32 N HETATM 158 CN MMO A 12 -6.536 -3.074 0.129 1.00 25.20 C HETATM 0 HH22 MMO A 12 -12.245 3.287 2.206 1.00 3.41 H new HETATM 0 HH21 MMO A 12 -11.449 1.712 2.292 1.00 3.41 H new HETATM 0 HH11 MMO A 12 -11.104 5.011 1.830 1.00 62.32 H new HETATM 0 HCG2 MMO A 12 -6.967 1.129 2.276 1.00 71.14 H new HETATM 0 HCG1 MMO A 12 -7.507 0.587 0.699 1.00 71.14 H new HETATM 0 HCD2 MMO A 12 -9.827 0.662 1.365 1.00 62.02 H new HETATM 0 HCD1 MMO A 12 -9.406 0.875 3.052 1.00 62.02 H new HETATM 0 HCB2 MMO A 12 -8.337 -1.513 1.658 1.00 3.24 H new HETATM 0 HCB1 MMO A 12 -7.940 -0.966 3.275 1.00 3.24 H new HETATM 0 HE MMO A 12 -8.239 3.046 1.673 1.00 64.13 H new HETATM 0 HC3 MMO A 12 -6.174 -3.937 0.688 1.00 25.20 H new HETATM 0 HC2 MMO A 12 -7.623 -3.032 0.192 1.00 25.20 H new HETATM 0 HC1 MMO A 12 -6.236 -3.166 -0.915 1.00 25.20 H new HETATM 0 HA MMO A 12 -5.493 -0.780 2.413 1.00 14.00 H new HETATM 174 N E9M A 13 -4.873 -3.106 3.312 1.00 25.12 N HETATM 175 CA E9M A 13 -3.709 -2.356 2.854 1.00 52.02 C HETATM 176 CG E9M A 13 -4.410 -0.794 4.716 1.00 15.11 C HETATM 177 CD1 E9M A 13 -5.077 -1.411 5.736 1.00 74.31 C HETATM 178 CD2 E9M A 13 -5.021 0.491 4.555 1.00 2.33 C HETATM 179 CE2 E9M A 13 -6.050 0.587 5.514 1.00 34.12 C HETATM 180 C E9M A 13 -2.554 -3.295 2.516 1.00 42.24 C HETATM 181 O E9M A 13 -1.725 -3.606 3.372 1.00 13.44 O HETATM 182 CB E9M A 13 -3.270 -1.351 3.920 1.00 22.30 C HETATM 183 CE3 E9M A 13 -4.797 1.572 3.698 1.00 54.03 C HETATM 184 NE1 E9M A 13 -6.064 -0.587 6.219 1.00 35.21 N HETATM 185 CZ3 E9M A 13 -5.594 2.694 3.818 1.00 24.44 C HETATM 186 CZ2 E9M A 13 -6.851 1.718 5.633 1.00 5.21 C HETATM 187 CH2 E9M A 13 -6.611 2.761 4.780 1.00 43.11 C HETATM 188 CN2 E9M A 13 -4.675 -4.286 4.166 1.00 53.13 C ATOM 201 N ARG A 14 -2.507 -3.741 1.266 1.00 73.41 N ATOM 202 CA ARG A 14 -1.455 -4.646 0.817 1.00 62.32 C ATOM 203 C ARG A 14 -0.193 -3.872 0.449 1.00 43.54 C ATOM 204 O ARG A 14 0.392 -4.087 -0.612 1.00 14.22 O ATOM 205 CB ARG A 14 -1.933 -5.463 -0.384 1.00 23.40 C ATOM 206 CG ARG A 14 -2.823 -6.636 -0.007 1.00 14.40 C ATOM 207 CD ARG A 14 -3.561 -7.187 -1.217 1.00 71.00 C ATOM 208 NE ARG A 14 -4.535 -8.211 -0.846 1.00 52.43 N ATOM 209 CZ ARG A 14 -5.409 -8.736 -1.697 1.00 33.04 C ATOM 210 NH1 ARG A 14 -5.431 -8.337 -2.961 1.00 70.00 N ATOM 211 NH2 ARG A 14 -6.263 -9.664 -1.283 1.00 51.41 N ATOM 0 H ARG A 14 -3.185 -3.491 0.546 1.00 73.41 H new ATOM 0 HA ARG A 14 -1.219 -5.324 1.638 1.00 62.32 H new ATOM 0 HB2 ARG A 14 -2.478 -4.808 -1.064 1.00 23.40 H new ATOM 0 HB3 ARG A 14 -1.065 -5.836 -0.927 1.00 23.40 H new ATOM 0 HG2 ARG A 14 -2.218 -7.424 0.441 1.00 14.40 H new ATOM 0 HG3 ARG A 14 -3.544 -6.320 0.747 1.00 14.40 H new ATOM 0 HD2 ARG A 14 -4.070 -6.373 -1.733 1.00 71.00 H new ATOM 0 HD3 ARG A 14 -2.842 -7.609 -1.919 1.00 71.00 H new ATOM 0 HE ARG A 14 -4.544 -8.541 0.119 1.00 52.43 H new ATOM 0 HH11 ARG A 14 -4.775 -7.625 -3.282 1.00 70.00 H new ATOM 0 HH12 ARG A 14 -6.104 -8.742 -3.612 1.00 70.00 H new ATOM 0 HH21 ARG A 14 -6.248 -9.974 -0.311 1.00 51.41 H new ATOM 0 HH22 ARG A 14 -6.934 -10.067 -1.937 1.00 51.41 H new TER 222 ARG A 14