USER MOD reduce.3.24.130724 H: found=0, std=0, add=105, rem=0, adj=3 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+ 173:sc= 0.0743 (180deg=0.0583) USER MOD Single : A 2 THR OG1 : rot -127:sc= 0.425 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 10 HIS : no HD1:sc= -1.68 X(o=-1.7,f=-1.9) USER MOD Single : A 12 MMO NH1 :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.102 -3.219 0.722 1.00 73.43 N ATOM 2 CA CYS A 1 2.023 -2.097 0.582 1.00 55.24 C ATOM 3 C CYS A 1 3.471 -2.562 0.716 1.00 3.42 C ATOM 4 O CYS A 1 3.794 -3.385 1.574 1.00 74.11 O ATOM 5 CB CYS A 1 1.720 -1.028 1.632 1.00 51.40 C ATOM 6 SG CYS A 1 0.016 -0.383 1.567 1.00 75.45 S ATOM 0 H3 CYS A 1 0.124 -2.865 0.746 1.00 73.43 H new ATOM 0 HA CYS A 1 1.888 -1.669 -0.411 1.00 55.24 H new ATOM 0 HB2 CYS A 1 1.902 -1.445 2.623 1.00 51.40 H new ATOM 0 HB3 CYS A 1 2.416 -0.199 1.503 1.00 51.40 H new ATOM 10 N THR A 2 4.338 -2.029 -0.137 1.00 62.25 N ATOM 11 CA THR A 2 5.751 -2.388 -0.115 1.00 43.10 C ATOM 12 C THR A 2 6.467 -1.728 1.057 1.00 22.42 C ATOM 13 O THR A 2 5.832 -1.252 1.998 1.00 42.04 O ATOM 14 CB THR A 2 6.454 -1.984 -1.425 1.00 73.32 C ATOM 15 OG1 THR A 2 7.711 -2.661 -1.535 1.00 35.44 O ATOM 16 CG2 THR A 2 6.678 -0.480 -1.479 1.00 12.55 C ATOM 0 H THR A 2 4.087 -1.347 -0.853 1.00 62.25 H new ATOM 0 HA THR A 2 5.800 -3.471 -0.004 1.00 43.10 H new ATOM 0 HB THR A 2 5.812 -2.270 -2.258 1.00 73.32 H new ATOM 0 HG1 THR A 2 8.422 -2.007 -1.699 1.00 35.44 H new ATOM 0 HG21 THR A 2 7.176 -0.220 -2.413 1.00 12.55 H new ATOM 0 HG22 THR A 2 5.718 0.033 -1.424 1.00 12.55 H new ATOM 0 HG23 THR A 2 7.301 -0.175 -0.638 1.00 12.55 H new ATOM 24 N ALA A 3 7.795 -1.703 0.995 1.00 63.32 N ATOM 25 CA ALA A 3 8.598 -1.099 2.051 1.00 74.43 C ATOM 26 C ALA A 3 9.434 0.057 1.512 1.00 40.44 C ATOM 27 O ALA A 3 9.737 1.006 2.235 1.00 64.34 O ATOM 28 CB ALA A 3 9.496 -2.145 2.695 1.00 3.22 C ATOM 0 H ALA A 3 8.337 -2.094 0.224 1.00 63.32 H new ATOM 0 HA ALA A 3 7.920 -0.702 2.807 1.00 74.43 H new ATOM 0 HB1 ALA A 3 10.090 -1.680 3.482 1.00 3.22 H new ATOM 0 HB2 ALA A 3 8.882 -2.937 3.124 1.00 3.22 H new ATOM 0 HB3 ALA A 3 10.160 -2.568 1.941 1.00 3.22 H new ATOM 34 N SER A 4 9.802 -0.028 0.237 1.00 51.10 N ATOM 35 CA SER A 4 10.605 1.009 -0.397 1.00 52.34 C ATOM 36 C SER A 4 9.993 2.389 -0.169 1.00 73.13 C ATOM 37 O SER A 4 8.793 2.513 0.082 1.00 23.54 O ATOM 38 CB SER A 4 10.734 0.738 -1.898 1.00 42.22 C ATOM 39 OG SER A 4 11.708 -0.257 -2.155 1.00 20.24 O ATOM 0 H SER A 4 9.556 -0.805 -0.376 1.00 51.10 H new ATOM 0 HA SER A 4 11.596 0.992 0.055 1.00 52.34 H new ATOM 0 HB2 SER A 4 9.771 0.420 -2.297 1.00 42.22 H new ATOM 0 HB3 SER A 4 11.005 1.659 -2.415 1.00 42.22 H new ATOM 0 HG SER A 4 11.770 -0.413 -3.121 1.00 20.24 H new ATOM 44 N ILE A 5 10.824 3.421 -0.259 1.00 44.12 N ATOM 45 CA ILE A 5 10.364 4.790 -0.063 1.00 44.33 C ATOM 46 C ILE A 5 10.316 5.548 -1.385 1.00 70.24 C ATOM 47 O ILE A 5 11.256 5.520 -2.181 1.00 22.14 O ATOM 48 CB ILE A 5 11.272 5.553 0.920 1.00 42.53 C ATOM 49 CG1 ILE A 5 11.366 4.801 2.250 1.00 42.42 C ATOM 50 CG2 ILE A 5 10.746 6.964 1.140 1.00 0.52 C ATOM 51 CD1 ILE A 5 10.027 4.606 2.928 1.00 62.30 C ATOM 0 H ILE A 5 11.819 3.336 -0.466 1.00 44.12 H new ATOM 0 HA ILE A 5 9.359 4.729 0.355 1.00 44.33 H new ATOM 0 HB ILE A 5 12.272 5.621 0.491 1.00 42.53 H new ATOM 0 HG12 ILE A 5 11.822 3.826 2.076 1.00 42.42 H new ATOM 0 HG13 ILE A 5 12.028 5.347 2.921 1.00 42.42 H new ATOM 0 HG21 ILE A 5 11.398 7.491 1.837 1.00 0.52 H new ATOM 0 HG22 ILE A 5 10.725 7.497 0.189 1.00 0.52 H new ATOM 0 HG23 ILE A 5 9.738 6.916 1.552 1.00 0.52 H new ATOM 0 HD11 ILE A 5 10.168 4.066 3.864 1.00 62.30 H new ATOM 0 HD12 ILE A 5 9.578 5.578 3.134 1.00 62.30 H new ATOM 0 HD13 ILE A 5 9.369 4.033 2.275 1.00 62.30 H new ATOM 62 N PRO A 6 9.195 6.245 -1.627 1.00 42.22 N ATOM 63 CA PRO A 6 8.070 6.286 -0.689 1.00 5.44 C ATOM 64 C PRO A 6 7.339 4.951 -0.602 1.00 73.20 C ATOM 65 O PRO A 6 7.465 4.089 -1.474 1.00 3.22 O ATOM 66 CB PRO A 6 7.154 7.361 -1.279 1.00 21.11 C ATOM 67 CG PRO A 6 7.477 7.377 -2.733 1.00 63.21 C ATOM 68 CD PRO A 6 8.941 7.047 -2.836 1.00 74.01 C ATOM 0 HA PRO A 6 8.396 6.498 0.329 1.00 5.44 H new ATOM 0 HB2 PRO A 6 6.104 7.123 -1.109 1.00 21.11 H new ATOM 0 HB3 PRO A 6 7.339 8.333 -0.822 1.00 21.11 H new ATOM 0 HG2 PRO A 6 6.874 6.649 -3.275 1.00 63.21 H new ATOM 0 HG3 PRO A 6 7.265 8.353 -3.169 1.00 63.21 H new ATOM 0 HD2 PRO A 6 9.164 6.487 -3.744 1.00 74.01 H new ATOM 0 HD3 PRO A 6 9.555 7.947 -2.858 1.00 74.01 H new ATOM 73 N PRO A 7 6.554 4.773 0.471 1.00 72.53 N ATOM 74 CA PRO A 7 5.786 3.545 0.695 1.00 51.21 C ATOM 75 C PRO A 7 4.635 3.393 -0.293 1.00 50.34 C ATOM 76 O PRO A 7 3.655 4.138 -0.238 1.00 13.13 O ATOM 77 CB PRO A 7 5.250 3.717 2.119 1.00 12.40 C ATOM 78 CG PRO A 7 5.205 5.190 2.331 1.00 62.31 C ATOM 79 CD PRO A 7 6.357 5.757 1.549 1.00 63.42 C ATOM 0 HA PRO A 7 6.396 2.652 0.559 1.00 51.21 H new ATOM 0 HB2 PRO A 7 4.261 3.271 2.226 1.00 12.40 H new ATOM 0 HB3 PRO A 7 5.899 3.232 2.848 1.00 12.40 H new ATOM 0 HG2 PRO A 7 4.258 5.605 1.986 1.00 62.31 H new ATOM 0 HG3 PRO A 7 5.294 5.435 3.389 1.00 62.31 H new ATOM 0 HD2 PRO A 7 6.126 6.746 1.153 1.00 63.42 H new ATOM 0 HD3 PRO A 7 7.249 5.861 2.166 1.00 63.42 H new ATOM 84 N ILE A 8 4.758 2.424 -1.194 1.00 1.25 N ATOM 85 CA ILE A 8 3.726 2.175 -2.193 1.00 23.54 C ATOM 86 C ILE A 8 2.542 1.431 -1.586 1.00 1.22 C ATOM 87 O ILE A 8 2.716 0.520 -0.774 1.00 62.34 O ATOM 88 CB ILE A 8 4.277 1.361 -3.379 1.00 13.14 C ATOM 89 CG1 ILE A 8 4.649 2.292 -4.534 1.00 35.23 C ATOM 90 CG2 ILE A 8 3.254 0.328 -3.832 1.00 63.42 C ATOM 91 CD1 ILE A 8 6.134 2.332 -4.822 1.00 4.40 C ATOM 0 H ILE A 8 5.562 1.799 -1.253 1.00 1.25 H new ATOM 0 HA ILE A 8 3.393 3.148 -2.554 1.00 23.54 H new ATOM 0 HB ILE A 8 5.176 0.836 -3.056 1.00 13.14 H new ATOM 0 HG12 ILE A 8 4.121 1.972 -5.432 1.00 35.23 H new ATOM 0 HG13 ILE A 8 4.304 3.300 -4.303 1.00 35.23 H new ATOM 0 HG21 ILE A 8 3.657 -0.240 -4.671 1.00 63.42 H new ATOM 0 HG22 ILE A 8 3.032 -0.350 -3.008 1.00 63.42 H new ATOM 0 HG23 ILE A 8 2.339 0.833 -4.142 1.00 63.42 H new ATOM 0 HD11 ILE A 8 6.325 3.012 -5.652 1.00 4.40 H new ATOM 0 HD12 ILE A 8 6.667 2.681 -3.937 1.00 4.40 H new ATOM 0 HD13 ILE A 8 6.481 1.332 -5.084 1.00 4.40 H new ATOM 102 N CYS A 9 1.337 1.822 -1.984 1.00 14.25 N ATOM 103 CA CYS A 9 0.122 1.192 -1.483 1.00 5.32 C ATOM 104 C CYS A 9 -0.917 1.052 -2.590 1.00 61.51 C ATOM 105 O CYS A 9 -1.313 2.037 -3.213 1.00 14.13 O ATOM 106 CB CYS A 9 -0.458 2.006 -0.325 1.00 11.03 C ATOM 107 SG CYS A 9 0.345 1.694 1.280 1.00 20.51 S ATOM 0 H CYS A 9 1.175 2.574 -2.654 1.00 14.25 H new ATOM 0 HA CYS A 9 0.381 0.195 -1.126 1.00 5.32 H new ATOM 0 HB2 CYS A 9 -0.372 3.066 -0.562 1.00 11.03 H new ATOM 0 HB3 CYS A 9 -1.521 1.784 -0.236 1.00 11.03 H new ATOM 111 N HIS A 10 -1.355 -0.181 -2.832 1.00 24.32 N ATOM 112 CA HIS A 10 -2.348 -0.450 -3.865 1.00 43.23 C ATOM 113 C HIS A 10 -3.584 -1.119 -3.269 1.00 24.22 C ATOM 114 O HIS A 10 -4.241 -1.929 -3.925 1.00 5.22 O ATOM 115 CB HIS A 10 -1.751 -1.337 -4.958 1.00 11.13 C ATOM 116 CG HIS A 10 -1.340 -2.693 -4.471 1.00 35.14 C ATOM 117 ND1 HIS A 10 -0.041 -3.010 -4.137 1.00 32.11 N ATOM 118 CD2 HIS A 10 -2.067 -3.816 -4.262 1.00 25.34 C ATOM 119 CE1 HIS A 10 0.015 -4.271 -3.745 1.00 33.24 C ATOM 120 NE2 HIS A 10 -1.202 -4.782 -3.810 1.00 64.23 N ATOM 0 H HIS A 10 -1.037 -1.008 -2.327 1.00 24.32 H new ATOM 0 HA HIS A 10 -2.647 0.502 -4.304 1.00 43.23 H new ATOM 0 HB2 HIS A 10 -2.481 -1.454 -5.759 1.00 11.13 H new ATOM 0 HB3 HIS A 10 -0.884 -0.836 -5.388 1.00 11.13 H new ATOM 0 HD2 HIS A 10 -3.129 -3.931 -4.421 1.00 25.34 H new ATOM 0 HE1 HIS A 10 0.904 -4.795 -3.426 1.00 33.24 H new ATOM 0 HE2 HIS A 10 -1.457 -5.738 -3.564 1.00 64.23 H new HETATM 127 N DPN A 11 -3.893 -0.776 -2.023 1.00 75.32 N HETATM 128 CA DPN A 11 -5.049 -1.345 -1.339 1.00 45.02 C HETATM 129 C DPN A 11 -5.096 -0.889 0.117 1.00 12.34 C HETATM 130 O DPN A 11 -4.632 0.199 0.455 1.00 50.32 O HETATM 131 CB DPN A 11 -6.341 -0.939 -2.052 1.00 32.43 C HETATM 132 CG DPN A 11 -6.771 0.470 -1.761 1.00 62.14 C HETATM 133 CD1 DPN A 11 -5.939 1.537 -2.055 1.00 74.13 C HETATM 134 CD2 DPN A 11 -8.007 0.725 -1.190 1.00 44.24 C HETATM 135 CE1 DPN A 11 -6.333 2.835 -1.788 1.00 40.04 C HETATM 136 CE2 DPN A 11 -8.406 2.021 -0.920 1.00 43.54 C HETATM 137 CZ DPN A 11 -7.567 3.077 -1.218 1.00 11.30 C HETATM 0 HZ DPN A 11 -7.878 4.099 -1.004 1.00 11.30 H new HETATM 0 HE2 DPN A 11 -9.382 2.209 -0.472 1.00 43.54 H new HETATM 0 HE1 DPN A 11 -5.670 3.666 -2.027 1.00 40.04 H new HETATM 0 HD2 DPN A 11 -8.672 -0.105 -0.951 1.00 44.24 H new HETATM 0 HD1 DPN A 11 -4.962 1.351 -2.502 1.00 74.13 H new HETATM 0 HB3 DPN A 11 -6.204 -1.053 -3.127 1.00 32.43 H new HETATM 0 HB2 DPN A 11 -7.138 -1.621 -1.758 1.00 32.43 H new HETATM 0 HA DPN A 11 -4.955 -2.431 -1.361 1.00 45.02 H new HETATM 0 H DPN A 11 -3.252 -0.164 -1.518 1.00 75.32 H new HETATM 147 N MMO A 12 -5.659 -1.734 0.976 1.00 51.41 N HETATM 148 CA MMO A 12 -5.768 -1.420 2.395 1.00 22.43 C HETATM 149 C MMO A 12 -5.428 -2.639 3.249 1.00 54.41 C HETATM 150 O MMO A 12 -6.319 -3.323 3.753 1.00 50.44 O HETATM 151 CB MMO A 12 -7.178 -0.929 2.727 1.00 70.01 C HETATM 152 CG MMO A 12 -7.396 0.545 2.425 1.00 13.24 C HETATM 153 CD MMO A 12 -8.568 1.108 3.214 1.00 34.05 C HETATM 154 NE MMO A 12 -9.835 0.948 2.504 1.00 62.52 N HETATM 155 CZ MMO A 12 -11.015 1.270 3.023 1.00 60.55 C HETATM 156 NH2 MMO A 12 -11.090 1.764 4.250 1.00 65.32 N HETATM 157 NH1 MMO A 12 -12.122 1.097 2.312 1.00 4.12 N HETATM 158 CN MMO A 12 -6.187 -3.013 0.482 1.00 11.52 C HETATM 0 HH22 MMO A 12 -11.997 2.010 4.646 1.00 65.32 H new HETATM 0 HH21 MMO A 12 -10.241 1.898 4.799 1.00 65.32 H new HETATM 0 HH11 MMO A 12 -12.929 1.394 2.861 1.00 4.12 H new HETATM 0 HCG2 MMO A 12 -6.492 1.104 2.665 1.00 13.24 H new HETATM 0 HCG1 MMO A 12 -7.578 0.676 1.358 1.00 13.24 H new HETATM 0 HCD2 MMO A 12 -8.628 0.607 4.180 1.00 34.05 H new HETATM 0 HCD1 MMO A 12 -8.396 2.166 3.414 1.00 34.05 H new HETATM 0 HCB2 MMO A 12 -7.901 -1.518 2.162 1.00 70.01 H new HETATM 0 HCB1 MMO A 12 -7.377 -1.108 3.784 1.00 70.01 H new HETATM 0 HE MMO A 12 -9.812 0.568 1.558 1.00 62.52 H new HETATM 0 HC3 MMO A 12 -5.675 -3.835 0.982 1.00 11.52 H new HETATM 0 HC2 MMO A 12 -7.255 -3.071 0.691 1.00 11.52 H new HETATM 0 HC1 MMO A 12 -6.023 -3.083 -0.593 1.00 11.52 H new HETATM 0 HA MMO A 12 -5.054 -0.628 2.620 1.00 22.43 H new HETATM 174 N E9M A 13 -4.136 -2.904 3.405 1.00 52.11 N HETATM 175 CA E9M A 13 -3.107 -2.073 2.793 1.00 4.12 C HETATM 176 CG E9M A 13 -3.645 -0.545 4.738 1.00 14.35 C HETATM 177 CD1 E9M A 13 -4.147 -1.197 5.828 1.00 74.12 C HETATM 178 CD2 E9M A 13 -4.331 0.709 4.666 1.00 51.54 C HETATM 179 CE2 E9M A 13 -5.236 0.751 5.746 1.00 64.12 C HETATM 180 C E9M A 13 -1.953 -2.926 2.278 1.00 24.52 C HETATM 181 O E9M A 13 -0.938 -3.087 2.956 1.00 20.20 O HETATM 182 CB E9M A 13 -2.588 -1.045 3.800 1.00 41.41 C HETATM 183 CE3 E9M A 13 -4.269 1.801 3.797 1.00 21.41 C HETATM 184 NE1 E9M A 13 -5.104 -0.422 6.438 1.00 25.51 N HETATM 185 CZ3 E9M A 13 -5.097 2.883 4.026 1.00 44.33 C HETATM 186 CZ2 E9M A 13 -6.068 1.843 5.975 1.00 3.34 C HETATM 187 CH2 E9M A 13 -5.987 2.899 5.108 1.00 63.11 C HETATM 188 CN2 E9M A 13 -3.735 -4.064 4.214 1.00 0.34 C ATOM 201 N ARG A 14 -2.114 -3.471 1.077 1.00 42.12 N ATOM 202 CA ARG A 14 -1.085 -4.308 0.473 1.00 53.30 C ATOM 203 C ARG A 14 0.057 -3.457 -0.074 1.00 3.02 C ATOM 204 O ARG A 14 -0.027 -2.924 -1.179 1.00 54.44 O ATOM 205 CB ARG A 14 -1.684 -5.159 -0.649 1.00 43.12 C ATOM 206 CG ARG A 14 -2.219 -6.499 -0.176 1.00 12.41 C ATOM 207 CD ARG A 14 -1.308 -7.643 -0.595 1.00 33.31 C ATOM 208 NE ARG A 14 -1.008 -8.540 0.518 1.00 45.15 N ATOM 209 CZ ARG A 14 -0.113 -8.267 1.460 1.00 61.41 C ATOM 210 NH1 ARG A 14 0.568 -7.130 1.425 1.00 54.42 N ATOM 211 NH2 ARG A 14 0.104 -9.136 2.440 1.00 43.23 N ATOM 0 H ARG A 14 -2.948 -3.348 0.503 1.00 42.12 H new ATOM 0 HA ARG A 14 -0.687 -4.965 1.246 1.00 53.30 H new ATOM 0 HB2 ARG A 14 -2.491 -4.602 -1.124 1.00 43.12 H new ATOM 0 HB3 ARG A 14 -0.923 -5.329 -1.410 1.00 43.12 H new ATOM 0 HG2 ARG A 14 -2.317 -6.490 0.910 1.00 12.41 H new ATOM 0 HG3 ARG A 14 -3.217 -6.658 -0.585 1.00 12.41 H new ATOM 0 HD2 ARG A 14 -1.781 -8.208 -1.398 1.00 33.31 H new ATOM 0 HD3 ARG A 14 -0.378 -7.238 -0.995 1.00 33.31 H new ATOM 0 HE ARG A 14 -1.513 -9.424 0.575 1.00 45.15 H new ATOM 0 HH11 ARG A 14 0.405 -6.461 0.672 1.00 54.42 H new ATOM 0 HH12 ARG A 14 1.255 -6.924 2.151 1.00 54.42 H new ATOM 0 HH21 ARG A 14 -0.417 -10.013 2.469 1.00 43.23 H new ATOM 0 HH22 ARG A 14 0.791 -8.927 3.164 1.00 43.23 H new TER 222 ARG A 14