USER MOD reduce.3.24.130724 H: found=0, std=0, add=105, rem=0, adj=2 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 H1 : A 1 CYS N : A 14 ARG C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : 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+ 180:sc= 0.811 (180deg=0.811) USER MOD Single : A 2 THR OG1 : rot -50:sc= 0.721 USER MOD Single : A 4 SER OG : rot 180:sc= 0.0206 USER MOD Single : A 10 HIS : no HD1:sc= -0.379 X(o=-0.38,f=-0.24) USER MOD Single : A 12 MMO NH1 :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.436 -2.335 0.539 1.00 40.11 N ATOM 2 CA CYS A 1 2.611 -1.691 -0.036 1.00 41.13 C ATOM 3 C CYS A 1 3.519 -2.718 -0.709 1.00 65.10 C ATOM 4 O CYS A 1 3.598 -3.869 -0.278 1.00 60.14 O ATOM 5 CB CYS A 1 3.387 -0.938 1.045 1.00 44.10 C ATOM 6 SG CYS A 1 2.491 0.484 1.748 1.00 10.12 S ATOM 0 H3 CYS A 1 0.833 -1.618 0.991 1.00 40.11 H new ATOM 0 HA CYS A 1 2.273 -0.981 -0.791 1.00 41.13 H new ATOM 0 HB2 CYS A 1 3.635 -1.631 1.849 1.00 44.10 H new ATOM 0 HB3 CYS A 1 4.329 -0.588 0.624 1.00 44.10 H new ATOM 10 N THR A 2 4.203 -2.293 -1.766 1.00 74.32 N ATOM 11 CA THR A 2 5.103 -3.173 -2.499 1.00 24.21 C ATOM 12 C THR A 2 6.174 -2.377 -3.236 1.00 4.02 C ATOM 13 O THR A 2 6.675 -2.804 -4.274 1.00 24.13 O ATOM 14 CB THR A 2 4.338 -4.043 -3.513 1.00 71.03 C ATOM 15 OG1 THR A 2 5.209 -5.041 -4.059 1.00 62.11 O ATOM 16 CG2 THR A 2 3.769 -3.190 -4.637 1.00 64.45 C ATOM 0 H THR A 2 4.150 -1.343 -2.134 1.00 74.32 H new ATOM 0 HA THR A 2 5.578 -3.820 -1.762 1.00 24.21 H new ATOM 0 HB THR A 2 3.512 -4.528 -2.992 1.00 71.03 H new ATOM 0 HG1 THR A 2 6.037 -4.618 -4.368 1.00 62.11 H new ATOM 0 HG21 THR A 2 3.233 -3.826 -5.341 1.00 64.45 H new ATOM 0 HG22 THR A 2 3.084 -2.451 -4.222 1.00 64.45 H new ATOM 0 HG23 THR A 2 4.582 -2.681 -5.155 1.00 64.45 H new ATOM 24 N ALA A 3 6.521 -1.215 -2.689 1.00 13.01 N ATOM 25 CA ALA A 3 7.534 -0.359 -3.294 1.00 21.22 C ATOM 26 C ALA A 3 8.346 0.368 -2.226 1.00 52.22 C ATOM 27 O ALA A 3 7.800 0.826 -1.222 1.00 53.13 O ATOM 28 CB ALA A 3 6.885 0.640 -4.239 1.00 64.00 C ATOM 0 H ALA A 3 6.115 -0.846 -1.829 1.00 13.01 H new ATOM 0 HA ALA A 3 8.215 -0.990 -3.864 1.00 21.22 H new ATOM 0 HB1 ALA A 3 7.653 1.273 -4.683 1.00 64.00 H new ATOM 0 HB2 ALA A 3 6.355 0.104 -5.027 1.00 64.00 H new ATOM 0 HB3 ALA A 3 6.180 1.260 -3.685 1.00 64.00 H new ATOM 34 N SER A 4 9.651 0.471 -2.451 1.00 62.12 N ATOM 35 CA SER A 4 10.539 1.139 -1.505 1.00 51.11 C ATOM 36 C SER A 4 10.067 2.563 -1.231 1.00 72.22 C ATOM 37 O SER A 4 9.302 3.137 -2.009 1.00 24.15 O ATOM 38 CB SER A 4 11.970 1.159 -2.045 1.00 1.21 C ATOM 39 OG SER A 4 12.301 -0.074 -2.659 1.00 10.52 O ATOM 0 H SER A 4 10.118 0.101 -3.279 1.00 62.12 H new ATOM 0 HA SER A 4 10.519 0.582 -0.569 1.00 51.11 H new ATOM 0 HB2 SER A 4 12.078 1.969 -2.767 1.00 1.21 H new ATOM 0 HB3 SER A 4 12.666 1.362 -1.231 1.00 1.21 H new ATOM 0 HG SER A 4 13.220 -0.035 -2.997 1.00 10.52 H new ATOM 44 N ILE A 5 10.527 3.130 -0.121 1.00 23.53 N ATOM 45 CA ILE A 5 10.154 4.487 0.256 1.00 13.43 C ATOM 46 C ILE A 5 10.358 5.456 -0.903 1.00 62.11 C ATOM 47 O ILE A 5 11.421 5.502 -1.525 1.00 22.20 O ATOM 48 CB ILE A 5 10.963 4.976 1.472 1.00 72.12 C ATOM 49 CG1 ILE A 5 10.491 6.368 1.899 1.00 54.24 C ATOM 50 CG2 ILE A 5 12.450 4.994 1.144 1.00 1.05 C ATOM 51 CD1 ILE A 5 9.468 6.342 3.013 1.00 45.13 C ATOM 0 H ILE A 5 11.159 2.670 0.534 1.00 23.53 H new ATOM 0 HA ILE A 5 9.097 4.462 0.521 1.00 13.43 H new ATOM 0 HB ILE A 5 10.800 4.287 2.301 1.00 72.12 H new ATOM 0 HG12 ILE A 5 11.353 6.952 2.221 1.00 54.24 H new ATOM 0 HG13 ILE A 5 10.064 6.879 1.036 1.00 54.24 H new ATOM 0 HG21 ILE A 5 13.010 5.342 2.012 1.00 1.05 H new ATOM 0 HG22 ILE A 5 12.777 3.988 0.881 1.00 1.05 H new ATOM 0 HG23 ILE A 5 12.629 5.665 0.304 1.00 1.05 H new ATOM 0 HD11 ILE A 5 9.178 7.362 3.265 1.00 45.13 H new ATOM 0 HD12 ILE A 5 8.589 5.785 2.687 1.00 45.13 H new ATOM 0 HD13 ILE A 5 9.898 5.860 3.891 1.00 45.13 H new ATOM 62 N PRO A 6 9.321 6.251 -1.201 1.00 72.23 N ATOM 63 CA PRO A 6 8.053 6.204 -0.468 1.00 33.22 C ATOM 64 C PRO A 6 7.273 4.922 -0.739 1.00 23.34 C ATOM 65 O PRO A 6 7.228 4.419 -1.861 1.00 72.32 O ATOM 66 CB PRO A 6 7.287 7.417 -1.005 1.00 70.41 C ATOM 67 CG PRO A 6 7.858 7.655 -2.360 1.00 34.01 C ATOM 68 CD PRO A 6 9.306 7.256 -2.276 1.00 13.51 C ATOM 0 HA PRO A 6 8.206 6.222 0.611 1.00 33.22 H new ATOM 0 HB2 PRO A 6 6.216 7.219 -1.056 1.00 70.41 H new ATOM 0 HB3 PRO A 6 7.420 8.286 -0.361 1.00 70.41 H new ATOM 0 HG2 PRO A 6 7.334 7.066 -3.113 1.00 34.01 H new ATOM 0 HG3 PRO A 6 7.758 8.702 -2.647 1.00 34.01 H new ATOM 0 HD2 PRO A 6 9.664 6.842 -3.218 1.00 13.51 H new ATOM 0 HD3 PRO A 6 9.944 8.107 -2.039 1.00 13.51 H new ATOM 73 N PRO A 7 6.643 4.378 0.314 1.00 33.11 N ATOM 74 CA PRO A 7 5.853 3.147 0.214 1.00 31.02 C ATOM 75 C PRO A 7 4.566 3.348 -0.578 1.00 35.43 C ATOM 76 O PRO A 7 3.719 4.161 -0.209 1.00 11.31 O ATOM 77 CB PRO A 7 5.536 2.810 1.673 1.00 24.22 C ATOM 78 CG PRO A 7 5.598 4.117 2.386 1.00 60.01 C ATOM 79 CD PRO A 7 6.653 4.924 1.682 1.00 74.22 C ATOM 0 HA PRO A 7 6.391 2.359 -0.313 1.00 31.02 H new ATOM 0 HB2 PRO A 7 4.551 2.353 1.769 1.00 24.22 H new ATOM 0 HB3 PRO A 7 6.257 2.102 2.081 1.00 24.22 H new ATOM 0 HG2 PRO A 7 4.634 4.624 2.355 1.00 60.01 H new ATOM 0 HG3 PRO A 7 5.851 3.976 3.437 1.00 60.01 H new ATOM 0 HD2 PRO A 7 6.418 5.988 1.692 1.00 74.22 H new ATOM 0 HD3 PRO A 7 7.629 4.809 2.154 1.00 74.22 H new ATOM 84 N ILE A 8 4.425 2.600 -1.668 1.00 45.03 N ATOM 85 CA ILE A 8 3.240 2.695 -2.511 1.00 24.51 C ATOM 86 C ILE A 8 2.270 1.553 -2.226 1.00 61.43 C ATOM 87 O ILE A 8 2.556 0.392 -2.524 1.00 21.22 O ATOM 88 CB ILE A 8 3.609 2.679 -4.006 1.00 43.34 C ATOM 89 CG1 ILE A 8 4.873 3.507 -4.250 1.00 2.53 C ATOM 90 CG2 ILE A 8 2.454 3.208 -4.843 1.00 11.13 C ATOM 91 CD1 ILE A 8 4.814 4.892 -3.644 1.00 4.01 C ATOM 0 H ILE A 8 5.117 1.922 -1.987 1.00 45.03 H new ATOM 0 HA ILE A 8 2.760 3.645 -2.274 1.00 24.51 H new ATOM 0 HB ILE A 8 3.807 1.650 -4.305 1.00 43.34 H new ATOM 0 HG12 ILE A 8 5.731 2.975 -3.839 1.00 2.53 H new ATOM 0 HG13 ILE A 8 5.038 3.596 -5.324 1.00 2.53 H new ATOM 0 HG21 ILE A 8 2.731 3.190 -5.897 1.00 11.13 H new ATOM 0 HG22 ILE A 8 1.575 2.582 -4.688 1.00 11.13 H new ATOM 0 HG23 ILE A 8 2.227 4.232 -4.545 1.00 11.13 H new ATOM 0 HD11 ILE A 8 5.743 5.422 -3.856 1.00 4.01 H new ATOM 0 HD12 ILE A 8 3.976 5.442 -4.073 1.00 4.01 H new ATOM 0 HD13 ILE A 8 4.680 4.812 -2.565 1.00 4.01 H new ATOM 102 N CYS A 9 1.122 1.889 -1.649 1.00 10.52 N ATOM 103 CA CYS A 9 0.108 0.892 -1.325 1.00 74.03 C ATOM 104 C CYS A 9 -0.991 0.871 -2.383 1.00 15.22 C ATOM 105 O CYS A 9 -1.538 1.912 -2.748 1.00 64.35 O ATOM 106 CB CYS A 9 -0.498 1.180 0.051 1.00 41.42 C ATOM 107 SG CYS A 9 0.545 0.655 1.448 1.00 30.35 S ATOM 0 H CYS A 9 0.870 2.844 -1.396 1.00 10.52 H new ATOM 0 HA CYS A 9 0.588 -0.086 -1.306 1.00 74.03 H new ATOM 0 HB2 CYS A 9 -0.688 2.250 0.136 1.00 41.42 H new ATOM 0 HB3 CYS A 9 -1.463 0.678 0.123 1.00 41.42 H new ATOM 111 N HIS A 10 -1.311 -0.324 -2.871 1.00 74.52 N ATOM 112 CA HIS A 10 -2.344 -0.482 -3.888 1.00 40.22 C ATOM 113 C HIS A 10 -3.601 -1.110 -3.291 1.00 61.12 C ATOM 114 O HIS A 10 -4.352 -1.797 -3.984 1.00 4.34 O ATOM 115 CB HIS A 10 -1.829 -1.342 -5.041 1.00 75.13 C ATOM 116 CG HIS A 10 -1.452 -2.732 -4.631 1.00 14.41 C ATOM 117 ND1 HIS A 10 -2.306 -3.809 -4.748 1.00 22.23 N ATOM 118 CD2 HIS A 10 -0.306 -3.219 -4.102 1.00 35.02 C ATOM 119 CE1 HIS A 10 -1.701 -4.897 -4.308 1.00 3.32 C ATOM 120 NE2 HIS A 10 -0.485 -4.567 -3.910 1.00 53.55 N ATOM 0 H HIS A 10 -0.870 -1.196 -2.579 1.00 74.52 H new ATOM 0 HA HIS A 10 -2.598 0.507 -4.269 1.00 40.22 H new ATOM 0 HB2 HIS A 10 -2.596 -1.396 -5.814 1.00 75.13 H new ATOM 0 HB3 HIS A 10 -0.961 -0.856 -5.486 1.00 75.13 H new ATOM 0 HD2 HIS A 10 0.585 -2.653 -3.873 1.00 35.02 H new ATOM 0 HE1 HIS A 10 -2.128 -5.889 -4.278 1.00 3.32 H new ATOM 0 HE2 HIS A 10 0.207 -5.208 -3.523 1.00 53.55 H new HETATM 127 N DPN A 11 -3.823 -0.870 -2.003 1.00 60.44 N HETATM 128 CA DPN A 11 -4.986 -1.413 -1.314 1.00 12.41 C HETATM 129 C DPN A 11 -5.000 -0.984 0.151 1.00 11.14 C HETATM 130 O DPN A 11 -4.423 0.040 0.514 1.00 52.42 O HETATM 131 CB DPN A 11 -6.274 -0.953 -2.002 1.00 22.02 C HETATM 132 CG DPN A 11 -6.194 0.443 -2.551 1.00 72.20 C HETATM 133 CD1 DPN A 11 -6.320 0.674 -3.911 1.00 12.14 C HETATM 134 CD2 DPN A 11 -5.993 1.524 -1.707 1.00 12.14 C HETATM 135 CE1 DPN A 11 -6.246 1.958 -4.420 1.00 14.32 C HETATM 136 CE2 DPN A 11 -5.919 2.809 -2.211 1.00 63.22 C HETATM 137 CZ DPN A 11 -6.046 3.026 -3.568 1.00 14.51 C HETATM 0 HZ DPN A 11 -5.989 4.039 -3.967 1.00 14.51 H new HETATM 0 HE2 DPN A 11 -5.760 3.651 -1.537 1.00 63.22 H new HETATM 0 HE1 DPN A 11 -6.345 2.127 -5.492 1.00 14.32 H new HETATM 0 HD2 DPN A 11 -5.892 1.359 -0.634 1.00 12.14 H new HETATM 0 HD1 DPN A 11 -6.479 -0.166 -4.588 1.00 12.14 H new HETATM 0 HB3 DPN A 11 -6.509 -1.641 -2.814 1.00 22.02 H new HETATM 0 HB2 DPN A 11 -7.097 -1.008 -1.289 1.00 22.02 H new HETATM 0 HA DPN A 11 -4.927 -2.501 -1.357 1.00 12.41 H new HETATM 0 H DPN A 11 -3.155 -0.289 -1.496 1.00 60.44 H new HETATM 147 N MMO A 12 -5.660 -1.779 0.988 1.00 72.51 N HETATM 148 CA MMO A 12 -5.748 -1.484 2.412 1.00 3.05 C HETATM 149 C MMO A 12 -5.388 -2.711 3.245 1.00 21.35 C HETATM 150 O MMO A 12 -6.267 -3.438 3.709 1.00 23.14 O HETATM 151 CB MMO A 12 -7.155 -1.006 2.771 1.00 53.50 C HETATM 152 CG MMO A 12 -7.478 0.384 2.249 1.00 35.13 C HETATM 153 CD MMO A 12 -8.936 0.745 2.489 1.00 2.33 C HETATM 154 NE MMO A 12 -9.199 2.158 2.234 1.00 52.34 N HETATM 155 CZ MMO A 12 -10.400 2.715 2.345 1.00 30.21 C HETATM 156 NH2 MMO A 12 -11.443 1.979 2.707 1.00 51.13 N HETATM 157 NH1 MMO A 12 -10.561 4.008 2.096 1.00 73.04 N HETATM 158 CN MMO A 12 -6.318 -2.985 0.463 1.00 50.44 C HETATM 0 HH22 MMO A 12 -12.365 2.408 2.792 1.00 51.13 H new HETATM 0 HH21 MMO A 12 -11.323 0.985 2.900 1.00 51.13 H new HETATM 0 HH11 MMO A 12 -11.540 4.261 2.230 1.00 73.04 H new HETATM 0 HCG2 MMO A 12 -6.836 1.116 2.739 1.00 35.13 H new HETATM 0 HCG1 MMO A 12 -7.261 0.433 1.182 1.00 35.13 H new HETATM 0 HCD2 MMO A 12 -9.571 0.136 1.845 1.00 2.33 H new HETATM 0 HCD1 MMO A 12 -9.204 0.506 3.518 1.00 2.33 H new HETATM 0 HCB2 MMO A 12 -7.882 -1.713 2.372 1.00 53.50 H new HETATM 0 HCB1 MMO A 12 -7.266 -1.012 3.855 1.00 53.50 H new HETATM 0 HE MMO A 12 -8.417 2.751 1.955 1.00 52.34 H new HETATM 0 HC3 MMO A 12 -5.901 -3.867 0.949 1.00 50.44 H new HETATM 0 HC2 MMO A 12 -7.388 -2.932 0.663 1.00 50.44 H new HETATM 0 HC1 MMO A 12 -6.153 -3.051 -0.612 1.00 50.44 H new HETATM 0 HA MMO A 12 -5.035 -0.691 2.637 1.00 3.05 H new HETATM 174 N E9M A 13 -4.092 -2.936 3.429 1.00 11.14 N HETATM 175 CA E9M A 13 -3.076 -2.054 2.865 1.00 64.15 C HETATM 176 CG E9M A 13 -3.761 -0.601 4.819 1.00 40.35 C HETATM 177 CD1 E9M A 13 -4.243 -1.311 5.882 1.00 71.21 C HETATM 178 CD2 E9M A 13 -4.526 0.609 4.763 1.00 54.13 C HETATM 179 CE2 E9M A 13 -5.453 0.565 5.822 1.00 21.22 C HETATM 180 C E9M A 13 -1.860 -2.851 2.402 1.00 2.53 C HETATM 181 O E9M A 13 -1.078 -3.335 3.220 1.00 12.42 O HETATM 182 CB E9M A 13 -2.653 -1.004 3.894 1.00 30.42 C HETATM 183 CE3 E9M A 13 -4.517 1.725 3.921 1.00 63.54 C HETATM 184 NE1 E9M A 13 -5.261 -0.617 6.488 1.00 45.24 N HETATM 185 CZ3 E9M A 13 -5.418 2.745 4.159 1.00 51.20 C HETATM 186 CZ2 E9M A 13 -6.361 1.594 6.059 1.00 23.43 C HETATM 187 CH2 E9M A 13 -6.329 2.674 5.220 1.00 14.04 C HETATM 188 CN2 E9M A 13 -3.671 -4.101 4.220 1.00 63.13 C ATOM 201 N ARG A 14 -1.708 -2.980 1.088 1.00 3.52 N ATOM 202 CA ARG A 14 -0.587 -3.719 0.519 1.00 41.20 C ATOM 203 C ARG A 14 0.393 -2.773 -0.169 1.00 24.32 C ATOM 204 O ARG A 14 0.193 -2.387 -1.321 1.00 22.30 O ATOM 205 CB ARG A 14 -1.091 -4.762 -0.478 1.00 32.11 C ATOM 206 CG ARG A 14 -1.784 -5.947 0.177 1.00 62.50 C ATOM 207 CD ARG A 14 -2.605 -6.738 -0.828 1.00 53.42 C ATOM 208 NE ARG A 14 -1.821 -7.790 -1.471 1.00 3.45 N ATOM 209 CZ ARG A 14 -2.299 -8.590 -2.416 1.00 72.32 C ATOM 210 NH1 ARG A 14 -3.552 -8.459 -2.829 1.00 54.33 N ATOM 211 NH2 ARG A 14 -1.523 -9.524 -2.950 1.00 74.43 N ATOM 0 H ARG A 14 -2.346 -2.583 0.398 1.00 3.52 H new ATOM 0 HA ARG A 14 -0.067 -4.226 1.332 1.00 41.20 H new ATOM 0 HB2 ARG A 14 -1.784 -4.285 -1.171 1.00 32.11 H new ATOM 0 HB3 ARG A 14 -0.249 -5.125 -1.068 1.00 32.11 H new ATOM 0 HG2 ARG A 14 -1.039 -6.599 0.633 1.00 62.50 H new ATOM 0 HG3 ARG A 14 -2.432 -5.593 0.979 1.00 62.50 H new ATOM 0 HD2 ARG A 14 -3.463 -7.183 -0.324 1.00 53.42 H new ATOM 0 HD3 ARG A 14 -2.996 -6.062 -1.588 1.00 53.42 H new ATOM 0 HE ARG A 14 -0.852 -7.917 -1.177 1.00 3.45 H new ATOM 0 HH11 ARG A 14 -4.151 -7.742 -2.420 1.00 54.33 H new ATOM 0 HH12 ARG A 14 -3.917 -9.075 -3.555 1.00 54.33 H new ATOM 0 HH21 ARG A 14 -0.559 -9.628 -2.634 1.00 74.43 H new ATOM 0 HH22 ARG A 14 -1.891 -10.139 -3.676 1.00 74.43 H new TER 222 ARG A 14