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+ 177:sc= -0.243 (180deg=-0.248) USER MOD Single : A 2 THR OG1 : rot -46:sc= 0.717 USER MOD Single : A 4 SER OG : rot 180:sc= 0.0267 USER MOD Single : A 10 HIS : no HE2:sc= -3.51 K(o=-3.5,f=-4.8) USER MOD Single : A 12 MMO NH1 :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.017 -1.942 0.344 1.00 43.02 N ATOM 2 CA CYS A 1 2.376 -1.442 0.175 1.00 40.32 C ATOM 3 C CYS A 1 3.276 -2.508 -0.438 1.00 34.21 C ATOM 4 O CYS A 1 3.294 -3.656 0.008 1.00 25.14 O ATOM 5 CB CYS A 1 2.946 -0.991 1.522 1.00 24.21 C ATOM 6 SG CYS A 1 2.400 0.667 2.044 1.00 33.32 S ATOM 0 H1 CYS A 1 0.435 -1.216 0.809 1.00 43.02 H new ATOM 0 HA CYS A 1 2.341 -0.589 -0.502 1.00 40.32 H new ATOM 0 HB2 CYS A 1 2.659 -1.713 2.286 1.00 24.21 H new ATOM 0 HB3 CYS A 1 4.034 -1.002 1.466 1.00 24.21 H new ATOM 10 N THR A 2 4.024 -2.123 -1.468 1.00 34.43 N ATOM 11 CA THR A 2 4.927 -3.047 -2.145 1.00 71.32 C ATOM 12 C THR A 2 5.911 -2.298 -3.038 1.00 41.52 C ATOM 13 O THR A 2 6.352 -2.817 -4.062 1.00 32.22 O ATOM 14 CB THR A 2 4.149 -4.067 -2.999 1.00 43.22 C ATOM 15 OG1 THR A 2 5.040 -5.081 -3.478 1.00 14.53 O ATOM 16 CG2 THR A 2 3.471 -3.382 -4.176 1.00 70.22 C ATOM 0 H THR A 2 4.022 -1.178 -1.852 1.00 34.43 H new ATOM 0 HA THR A 2 5.477 -3.579 -1.369 1.00 71.32 H new ATOM 0 HB THR A 2 3.381 -4.523 -2.374 1.00 43.22 H new ATOM 0 HG1 THR A 2 5.850 -4.662 -3.836 1.00 14.53 H new ATOM 0 HG21 THR A 2 2.928 -4.122 -4.764 1.00 70.22 H new ATOM 0 HG22 THR A 2 2.774 -2.630 -3.807 1.00 70.22 H new ATOM 0 HG23 THR A 2 4.224 -2.903 -4.801 1.00 70.22 H new ATOM 24 N ALA A 3 6.250 -1.076 -2.642 1.00 45.42 N ATOM 25 CA ALA A 3 7.184 -0.257 -3.404 1.00 40.52 C ATOM 26 C ALA A 3 8.161 0.464 -2.483 1.00 20.23 C ATOM 27 O ALA A 3 7.780 0.955 -1.420 1.00 24.11 O ATOM 28 CB ALA A 3 6.426 0.746 -4.262 1.00 2.01 C ATOM 0 H ALA A 3 5.891 -0.631 -1.797 1.00 45.42 H new ATOM 0 HA ALA A 3 7.759 -0.916 -4.055 1.00 40.52 H new ATOM 0 HB1 ALA A 3 7.135 1.352 -4.826 1.00 2.01 H new ATOM 0 HB2 ALA A 3 5.773 0.213 -4.953 1.00 2.01 H new ATOM 0 HB3 ALA A 3 5.826 1.392 -3.622 1.00 2.01 H new ATOM 34 N SER A 4 9.423 0.523 -2.896 1.00 1.13 N ATOM 35 CA SER A 4 10.457 1.180 -2.106 1.00 13.13 C ATOM 36 C SER A 4 10.014 2.580 -1.687 1.00 75.21 C ATOM 37 O SER A 4 9.175 3.197 -2.342 1.00 54.31 O ATOM 38 CB SER A 4 11.762 1.262 -2.901 1.00 4.23 C ATOM 39 OG SER A 4 11.507 1.464 -4.280 1.00 63.40 O ATOM 0 H SER A 4 9.754 0.123 -3.774 1.00 1.13 H new ATOM 0 HA SER A 4 10.624 0.587 -1.207 1.00 13.13 H new ATOM 0 HB2 SER A 4 12.374 2.078 -2.518 1.00 4.23 H new ATOM 0 HB3 SER A 4 12.333 0.344 -2.764 1.00 4.23 H new ATOM 0 HG SER A 4 12.357 1.515 -4.766 1.00 63.40 H new ATOM 44 N ILE A 5 10.585 3.070 -0.593 1.00 53.33 N ATOM 45 CA ILE A 5 10.250 4.396 -0.087 1.00 42.10 C ATOM 46 C ILE A 5 10.331 5.443 -1.193 1.00 1.22 C ATOM 47 O ILE A 5 11.312 5.528 -1.930 1.00 62.05 O ATOM 48 CB ILE A 5 11.183 4.811 1.066 1.00 73.22 C ATOM 49 CG1 ILE A 5 11.237 3.713 2.128 1.00 23.43 C ATOM 50 CG2 ILE A 5 10.718 6.124 1.677 1.00 52.23 C ATOM 51 CD1 ILE A 5 9.875 3.312 2.654 1.00 23.31 C ATOM 0 H ILE A 5 11.281 2.570 -0.040 1.00 53.33 H new ATOM 0 HA ILE A 5 9.227 4.342 0.285 1.00 42.10 H new ATOM 0 HB ILE A 5 12.187 4.954 0.667 1.00 73.22 H new ATOM 0 HG12 ILE A 5 11.728 2.835 1.707 1.00 23.43 H new ATOM 0 HG13 ILE A 5 11.853 4.054 2.960 1.00 23.43 H new ATOM 0 HG21 ILE A 5 11.387 6.404 2.490 1.00 52.23 H new ATOM 0 HG22 ILE A 5 10.727 6.903 0.915 1.00 52.23 H new ATOM 0 HG23 ILE A 5 9.706 6.007 2.064 1.00 52.23 H new ATOM 0 HD11 ILE A 5 9.990 2.529 3.404 1.00 23.31 H new ATOM 0 HD12 ILE A 5 9.390 4.178 3.105 1.00 23.31 H new ATOM 0 HD13 ILE A 5 9.263 2.940 1.832 1.00 23.31 H new ATOM 62 N PRO A 6 9.273 6.261 -1.312 1.00 24.33 N ATOM 63 CA PRO A 6 8.100 6.168 -0.440 1.00 53.10 C ATOM 64 C PRO A 6 7.280 4.909 -0.704 1.00 50.21 C ATOM 65 O PRO A 6 7.171 4.436 -1.836 1.00 42.02 O ATOM 66 CB PRO A 6 7.292 7.418 -0.800 1.00 33.23 C ATOM 67 CG PRO A 6 7.703 7.747 -2.193 1.00 10.11 C ATOM 68 CD PRO A 6 9.144 7.338 -2.306 1.00 73.41 C ATOM 0 HA PRO A 6 8.377 6.111 0.613 1.00 53.10 H new ATOM 0 HB2 PRO A 6 6.220 7.228 -0.738 1.00 33.23 H new ATOM 0 HB3 PRO A 6 7.510 8.240 -0.118 1.00 33.23 H new ATOM 0 HG2 PRO A 6 7.088 7.214 -2.918 1.00 10.11 H new ATOM 0 HG3 PRO A 6 7.582 8.811 -2.395 1.00 10.11 H new ATOM 0 HD2 PRO A 6 9.385 6.989 -3.310 1.00 73.41 H new ATOM 0 HD3 PRO A 6 9.815 8.168 -2.088 1.00 73.41 H new ATOM 73 N PRO A 7 6.686 4.354 0.362 1.00 1.52 N ATOM 74 CA PRO A 7 5.864 3.143 0.270 1.00 45.45 C ATOM 75 C PRO A 7 4.546 3.391 -0.456 1.00 63.14 C ATOM 76 O PRO A 7 3.743 4.227 -0.037 1.00 73.50 O ATOM 77 CB PRO A 7 5.607 2.777 1.733 1.00 63.32 C ATOM 78 CG PRO A 7 5.732 4.064 2.473 1.00 21.03 C ATOM 79 CD PRO A 7 6.771 4.864 1.741 1.00 3.30 C ATOM 0 HA PRO A 7 6.359 2.357 -0.300 1.00 45.45 H new ATOM 0 HB2 PRO A 7 4.617 2.340 1.864 1.00 63.32 H new ATOM 0 HB3 PRO A 7 6.329 2.043 2.090 1.00 63.32 H new ATOM 0 HG2 PRO A 7 4.779 4.593 2.499 1.00 21.03 H new ATOM 0 HG3 PRO A 7 6.029 3.892 3.507 1.00 21.03 H new ATOM 0 HD2 PRO A 7 6.562 5.933 1.788 1.00 3.30 H new ATOM 0 HD3 PRO A 7 7.764 4.715 2.164 1.00 3.30 H new ATOM 84 N ILE A 8 4.330 2.661 -1.545 1.00 55.53 N ATOM 85 CA ILE A 8 3.108 2.802 -2.328 1.00 71.45 C ATOM 86 C ILE A 8 2.138 1.661 -2.043 1.00 3.24 C ATOM 87 O ILE A 8 2.395 0.510 -2.397 1.00 73.10 O ATOM 88 CB ILE A 8 3.409 2.840 -3.838 1.00 72.34 C ATOM 89 CG1 ILE A 8 4.675 3.654 -4.109 1.00 52.33 C ATOM 90 CG2 ILE A 8 2.226 3.421 -4.599 1.00 32.25 C ATOM 91 CD1 ILE A 8 4.655 5.030 -3.478 1.00 21.24 C ATOM 0 H ILE A 8 4.984 1.966 -1.905 1.00 55.53 H new ATOM 0 HA ILE A 8 2.651 3.746 -2.033 1.00 71.45 H new ATOM 0 HB ILE A 8 3.575 1.820 -4.186 1.00 72.34 H new ATOM 0 HG12 ILE A 8 5.538 3.104 -3.735 1.00 52.33 H new ATOM 0 HG13 ILE A 8 4.806 3.759 -5.186 1.00 52.33 H new ATOM 0 HG21 ILE A 8 2.454 3.441 -5.665 1.00 32.25 H new ATOM 0 HG22 ILE A 8 1.344 2.803 -4.428 1.00 32.25 H new ATOM 0 HG23 ILE A 8 2.031 4.435 -4.250 1.00 32.25 H new ATOM 0 HD11 ILE A 8 5.584 5.551 -3.711 1.00 21.24 H new ATOM 0 HD12 ILE A 8 3.812 5.598 -3.871 1.00 21.24 H new ATOM 0 HD13 ILE A 8 4.555 4.933 -2.397 1.00 21.24 H new ATOM 102 N CYS A 9 1.022 1.989 -1.401 1.00 15.15 N ATOM 103 CA CYS A 9 0.011 0.992 -1.068 1.00 40.51 C ATOM 104 C CYS A 9 -1.076 0.943 -2.137 1.00 35.41 C ATOM 105 O CYS A 9 -1.830 1.899 -2.318 1.00 5.11 O ATOM 106 CB CYS A 9 -0.613 1.303 0.294 1.00 41.13 C ATOM 107 SG CYS A 9 0.527 1.092 1.699 1.00 10.31 S ATOM 0 H CYS A 9 0.795 2.937 -1.101 1.00 15.15 H new ATOM 0 HA CYS A 9 0.498 0.018 -1.024 1.00 40.51 H new ATOM 0 HB2 CYS A 9 -0.979 2.330 0.288 1.00 41.13 H new ATOM 0 HB3 CYS A 9 -1.478 0.657 0.442 1.00 41.13 H new ATOM 111 N HIS A 10 -1.152 -0.181 -2.844 1.00 33.42 N ATOM 112 CA HIS A 10 -2.148 -0.357 -3.897 1.00 3.33 C ATOM 113 C HIS A 10 -3.382 -1.078 -3.361 1.00 64.23 C ATOM 114 O HIS A 10 -3.991 -1.888 -4.059 1.00 21.23 O ATOM 115 CB HIS A 10 -1.552 -1.141 -5.065 1.00 34.42 C ATOM 116 CG HIS A 10 -1.198 -2.556 -4.720 1.00 74.11 C ATOM 117 ND1 HIS A 10 -1.976 -3.635 -5.083 1.00 32.23 N ATOM 118 CD2 HIS A 10 -0.145 -3.065 -4.042 1.00 21.41 C ATOM 119 CE1 HIS A 10 -1.416 -4.747 -4.642 1.00 65.04 C ATOM 120 NE2 HIS A 10 -0.301 -4.429 -4.008 1.00 4.43 N ATOM 0 H HIS A 10 -0.537 -0.983 -2.707 1.00 33.42 H new ATOM 0 HA HIS A 10 -2.449 0.630 -4.248 1.00 3.33 H new ATOM 0 HB2 HIS A 10 -2.264 -1.144 -5.890 1.00 34.42 H new ATOM 0 HB3 HIS A 10 -0.658 -0.627 -5.418 1.00 34.42 H new ATOM 0 HD1 HIS A 10 -2.848 -3.583 -5.610 1.00 32.23 H new ATOM 0 HD2 HIS A 10 0.668 -2.503 -3.607 1.00 21.41 H new ATOM 0 HE1 HIS A 10 -1.803 -5.746 -4.777 1.00 65.04 H new HETATM 127 N DPN A 11 -3.742 -0.776 -2.119 1.00 15.45 N HETATM 128 CA DPN A 11 -4.904 -1.395 -1.490 1.00 32.42 C HETATM 129 C DPN A 11 -5.032 -0.960 -0.032 1.00 74.04 C HETATM 130 O DPN A 11 -4.598 0.130 0.339 1.00 43.14 O HETATM 131 CB DPN A 11 -6.179 -1.034 -2.255 1.00 62.22 C HETATM 132 CG DPN A 11 -6.757 0.297 -1.863 1.00 63.45 C HETATM 133 CD1 DPN A 11 -5.962 1.432 -1.841 1.00 31.15 C HETATM 134 CD2 DPN A 11 -8.093 0.412 -1.516 1.00 32.45 C HETATM 135 CE1 DPN A 11 -6.490 2.658 -1.480 1.00 11.14 C HETATM 136 CE2 DPN A 11 -8.626 1.634 -1.154 1.00 14.41 C HETATM 137 CZ DPN A 11 -7.824 2.759 -1.137 1.00 22.20 C HETATM 0 HZ DPN A 11 -8.243 3.724 -0.853 1.00 22.20 H new HETATM 0 HE2 DPN A 11 -9.679 1.711 -0.882 1.00 14.41 H new HETATM 0 HE1 DPN A 11 -5.854 3.543 -1.466 1.00 11.14 H new HETATM 0 HD2 DPN A 11 -8.731 -0.472 -1.529 1.00 32.45 H new HETATM 0 HD1 DPN A 11 -4.909 1.357 -2.111 1.00 31.15 H new HETATM 0 HB3 DPN A 11 -5.962 -1.027 -3.323 1.00 62.22 H new HETATM 0 HB2 DPN A 11 -6.926 -1.809 -2.086 1.00 62.22 H new HETATM 0 HA DPN A 11 -4.766 -2.476 -1.517 1.00 32.42 H new HETATM 0 H DPN A 11 -3.146 -0.147 -1.581 1.00 15.45 H new HETATM 147 N MMO A 12 -5.628 -1.820 0.786 1.00 41.21 N HETATM 148 CA MMO A 12 -5.812 -1.524 2.202 1.00 72.13 C HETATM 149 C MMO A 12 -5.504 -2.750 3.057 1.00 21.43 C HETATM 150 O MMO A 12 -6.411 -3.468 3.479 1.00 11.23 O HETATM 151 CB MMO A 12 -7.243 -1.052 2.465 1.00 65.33 C HETATM 152 CG MMO A 12 -7.488 0.395 2.072 1.00 43.03 C HETATM 153 CD MMO A 12 -8.832 0.892 2.582 1.00 1.34 C HETATM 154 NE MMO A 12 -8.995 0.654 4.014 1.00 51.30 N HETATM 155 CZ MMO A 12 -10.133 0.861 4.668 1.00 15.12 C HETATM 156 NH2 MMO A 12 -11.202 1.307 4.022 1.00 62.41 N HETATM 157 NH1 MMO A 12 -10.204 0.621 5.972 1.00 73.44 N HETATM 158 CN MMO A 12 -6.115 -3.099 0.252 1.00 70.13 C HETATM 0 HH22 MMO A 12 -12.074 1.465 4.527 1.00 62.41 H new HETATM 0 HH21 MMO A 12 -11.152 1.492 3.020 1.00 62.41 H new HETATM 0 HH11 MMO A 12 -11.144 0.833 6.307 1.00 73.44 H new HETATM 0 HCG2 MMO A 12 -6.691 1.022 2.473 1.00 43.03 H new HETATM 0 HCG1 MMO A 12 -7.452 0.489 0.987 1.00 43.03 H new HETATM 0 HCD2 MMO A 12 -8.925 1.959 2.379 1.00 1.34 H new HETATM 0 HCD1 MMO A 12 -9.634 0.393 2.038 1.00 1.34 H new HETATM 0 HCB2 MMO A 12 -7.934 -1.691 1.916 1.00 65.33 H new HETATM 0 HCB1 MMO A 12 -7.468 -1.175 3.524 1.00 65.33 H new HETATM 0 HE MMO A 12 -8.192 0.310 4.540 1.00 51.30 H new HETATM 0 HC3 MMO A 12 -5.619 -3.921 0.767 1.00 70.13 H new HETATM 0 HC2 MMO A 12 -7.192 -3.171 0.406 1.00 70.13 H new HETATM 0 HC1 MMO A 12 -5.897 -3.155 -0.814 1.00 70.13 H new HETATM 0 HA MMO A 12 -5.119 -0.728 2.474 1.00 72.13 H new HETATM 174 N E9M A 13 -4.220 -2.983 3.308 1.00 52.23 N HETATM 175 CA E9M A 13 -3.171 -2.111 2.791 1.00 21.02 C HETATM 176 CG E9M A 13 -3.933 -0.587 4.662 1.00 35.32 C HETATM 177 CD1 E9M A 13 -4.555 -1.249 5.681 1.00 52.05 C HETATM 178 CD2 E9M A 13 -4.606 0.670 4.526 1.00 30.42 C HETATM 179 CE2 E9M A 13 -5.627 0.702 5.496 1.00 52.50 C HETATM 180 C E9M A 13 -1.949 -2.921 2.370 1.00 3.34 C HETATM 181 O E9M A 13 -1.202 -3.418 3.215 1.00 61.11 O HETATM 182 CB E9M A 13 -2.775 -1.077 3.846 1.00 64.40 C HETATM 183 CE3 E9M A 13 -4.445 1.771 3.681 1.00 22.35 C HETATM 184 NE1 E9M A 13 -5.575 -0.479 6.186 1.00 11.23 N HETATM 185 CZ3 E9M A 13 -5.293 2.851 3.826 1.00 42.24 C HETATM 186 CZ2 E9M A 13 -6.481 1.791 5.640 1.00 1.55 C HETATM 187 CH2 E9M A 13 -6.301 2.856 4.800 1.00 40.21 C HETATM 188 CN2 E9M A 13 -3.849 -4.147 4.125 1.00 71.11 C ATOM 201 N ARG A 14 -1.752 -3.050 1.063 1.00 25.12 N ATOM 202 CA ARG A 14 -0.620 -3.801 0.532 1.00 24.42 C ATOM 203 C ARG A 14 0.698 -3.122 0.889 1.00 43.22 C ATOM 204 O ARG A 14 1.414 -3.567 1.787 1.00 73.34 O ATOM 205 CB ARG A 14 -0.741 -3.939 -0.987 1.00 3.34 C ATOM 206 CG ARG A 14 -2.018 -4.630 -1.436 1.00 41.53 C ATOM 207 CD ARG A 14 -1.774 -6.093 -1.763 1.00 15.05 C ATOM 208 NE ARG A 14 -1.704 -6.919 -0.561 1.00 14.23 N ATOM 209 CZ ARG A 14 -1.298 -8.185 -0.561 1.00 43.34 C ATOM 210 NH1 ARG A 14 -0.925 -8.764 -1.693 1.00 23.14 N ATOM 211 NH2 ARG A 14 -1.262 -8.870 0.574 1.00 43.24 N ATOM 0 H ARG A 14 -2.361 -2.645 0.352 1.00 25.12 H new ATOM 0 HA ARG A 14 -0.630 -4.794 0.982 1.00 24.42 H new ATOM 0 HB2 ARG A 14 -0.696 -2.948 -1.438 1.00 3.34 H new ATOM 0 HB3 ARG A 14 0.116 -4.499 -1.362 1.00 3.34 H new ATOM 0 HG2 ARG A 14 -2.770 -4.552 -0.651 1.00 41.53 H new ATOM 0 HG3 ARG A 14 -2.419 -4.122 -2.313 1.00 41.53 H new ATOM 0 HD2 ARG A 14 -2.573 -6.458 -2.408 1.00 15.05 H new ATOM 0 HD3 ARG A 14 -0.844 -6.189 -2.323 1.00 15.05 H new ATOM 0 HE ARG A 14 -1.982 -6.502 0.327 1.00 14.23 H new ATOM 0 HH11 ARG A 14 -0.949 -8.238 -2.567 1.00 23.14 H new ATOM 0 HH12 ARG A 14 -0.614 -9.735 -1.691 1.00 23.14 H new ATOM 0 HH21 ARG A 14 -1.546 -8.426 1.447 1.00 43.24 H new ATOM 0 HH22 ARG A 14 -0.951 -9.841 0.574 1.00 43.24 H new TER 222 ARG A 14