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+ -178:sc= 0.183 (180deg=0.182) USER MOD Single : A 2 THR OG1 : rot -47:sc= 0.644 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 10 HIS : no HD1:sc= -2.81 K(o=-2.8,f=-4.7) USER MOD Single : A 12 MMO NH1 :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.464 -2.591 0.398 1.00 33.42 N ATOM 2 CA CYS A 1 2.591 -1.895 -0.210 1.00 3.34 C ATOM 3 C CYS A 1 3.516 -2.877 -0.923 1.00 51.43 C ATOM 4 O CYS A 1 3.551 -4.063 -0.599 1.00 22.12 O ATOM 5 CB CYS A 1 3.373 -1.122 0.855 1.00 75.45 C ATOM 6 SG CYS A 1 2.550 0.402 1.420 1.00 73.24 S ATOM 0 H3 CYS A 1 0.831 -1.900 0.848 1.00 33.42 H new ATOM 0 HA CYS A 1 2.199 -1.193 -0.946 1.00 3.34 H new ATOM 0 HB2 CYS A 1 3.538 -1.773 1.714 1.00 75.45 H new ATOM 0 HB3 CYS A 1 4.354 -0.866 0.456 1.00 75.45 H new ATOM 10 N THR A 2 4.266 -2.372 -1.900 1.00 31.34 N ATOM 11 CA THR A 2 5.190 -3.203 -2.661 1.00 11.42 C ATOM 12 C THR A 2 6.264 -2.356 -3.333 1.00 64.21 C ATOM 13 O THR A 2 6.858 -2.767 -4.330 1.00 22.40 O ATOM 14 CB THR A 2 4.453 -4.025 -3.735 1.00 31.52 C ATOM 15 OG1 THR A 2 5.333 -5.011 -4.286 1.00 63.24 O ATOM 16 CG2 THR A 2 3.934 -3.124 -4.844 1.00 53.51 C ATOM 0 H THR A 2 4.251 -1.392 -2.182 1.00 31.34 H new ATOM 0 HA THR A 2 5.659 -3.885 -1.952 1.00 11.42 H new ATOM 0 HB THR A 2 3.604 -4.520 -3.264 1.00 31.52 H new ATOM 0 HG1 THR A 2 6.192 -4.595 -4.508 1.00 63.24 H new ATOM 0 HG21 THR A 2 3.417 -3.727 -5.591 1.00 53.51 H new ATOM 0 HG22 THR A 2 3.242 -2.393 -4.425 1.00 53.51 H new ATOM 0 HG23 THR A 2 4.770 -2.605 -5.312 1.00 53.51 H new ATOM 24 N ALA A 3 6.509 -1.172 -2.782 1.00 3.54 N ATOM 25 CA ALA A 3 7.515 -0.268 -3.327 1.00 30.44 C ATOM 26 C ALA A 3 8.325 0.387 -2.214 1.00 30.12 C ATOM 27 O ALA A 3 7.787 0.734 -1.163 1.00 63.14 O ATOM 28 CB ALA A 3 6.855 0.791 -4.197 1.00 71.10 C ATOM 0 H ALA A 3 6.024 -0.816 -1.958 1.00 3.54 H new ATOM 0 HA ALA A 3 8.200 -0.853 -3.942 1.00 30.44 H new ATOM 0 HB1 ALA A 3 7.617 1.459 -4.598 1.00 71.10 H new ATOM 0 HB2 ALA A 3 6.327 0.309 -5.019 1.00 71.10 H new ATOM 0 HB3 ALA A 3 6.148 1.365 -3.598 1.00 71.10 H new ATOM 34 N SER A 4 9.624 0.552 -2.452 1.00 54.40 N ATOM 35 CA SER A 4 10.508 1.162 -1.467 1.00 74.54 C ATOM 36 C SER A 4 10.127 2.618 -1.221 1.00 71.31 C ATOM 37 O SER A 4 9.383 3.217 -2.001 1.00 40.21 O ATOM 38 CB SER A 4 11.962 1.077 -1.935 1.00 22.23 C ATOM 39 OG SER A 4 12.439 -0.258 -1.876 1.00 4.40 O ATOM 0 H SER A 4 10.085 0.272 -3.317 1.00 54.40 H new ATOM 0 HA SER A 4 10.401 0.614 -0.531 1.00 74.54 H new ATOM 0 HB2 SER A 4 12.041 1.450 -2.956 1.00 22.23 H new ATOM 0 HB3 SER A 4 12.586 1.718 -1.312 1.00 22.23 H new ATOM 0 HG SER A 4 13.370 -0.287 -2.182 1.00 4.40 H new ATOM 44 N ILE A 5 10.641 3.183 -0.134 1.00 42.32 N ATOM 45 CA ILE A 5 10.356 4.570 0.214 1.00 41.50 C ATOM 46 C ILE A 5 10.602 5.497 -0.973 1.00 12.35 C ATOM 47 O ILE A 5 11.668 5.489 -1.587 1.00 73.43 O ATOM 48 CB ILE A 5 11.213 5.040 1.404 1.00 71.33 C ATOM 49 CG1 ILE A 5 10.578 6.264 2.066 1.00 32.24 C ATOM 50 CG2 ILE A 5 12.630 5.354 0.945 1.00 73.22 C ATOM 51 CD1 ILE A 5 10.920 7.567 1.380 1.00 42.21 C ATOM 0 H ILE A 5 11.257 2.702 0.521 1.00 42.32 H new ATOM 0 HA ILE A 5 9.304 4.614 0.495 1.00 41.50 H new ATOM 0 HB ILE A 5 11.260 4.236 2.139 1.00 71.33 H new ATOM 0 HG12 ILE A 5 9.495 6.141 2.075 1.00 32.24 H new ATOM 0 HG13 ILE A 5 10.902 6.314 3.105 1.00 32.24 H new ATOM 0 HG21 ILE A 5 13.224 5.685 1.797 1.00 73.22 H new ATOM 0 HG22 ILE A 5 13.080 4.459 0.515 1.00 73.22 H new ATOM 0 HG23 ILE A 5 12.603 6.143 0.194 1.00 73.22 H new ATOM 0 HD11 ILE A 5 10.436 8.392 1.903 1.00 42.21 H new ATOM 0 HD12 ILE A 5 12.000 7.713 1.394 1.00 42.21 H new ATOM 0 HD13 ILE A 5 10.571 7.537 0.348 1.00 42.21 H new ATOM 62 N PRO A 6 9.593 6.316 -1.303 1.00 11.04 N ATOM 63 CA PRO A 6 8.317 6.332 -0.578 1.00 52.52 C ATOM 64 C PRO A 6 7.498 5.068 -0.816 1.00 70.33 C ATOM 65 O PRO A 6 7.377 4.581 -1.941 1.00 21.11 O ATOM 66 CB PRO A 6 7.597 7.552 -1.158 1.00 64.22 C ATOM 67 CG PRO A 6 8.184 7.730 -2.515 1.00 55.22 C ATOM 68 CD PRO A 6 9.617 7.288 -2.408 1.00 14.21 C ATOM 0 HA PRO A 6 8.462 6.377 0.501 1.00 52.52 H new ATOM 0 HB2 PRO A 6 6.521 7.388 -1.211 1.00 64.22 H new ATOM 0 HB3 PRO A 6 7.755 8.436 -0.540 1.00 64.22 H new ATOM 0 HG2 PRO A 6 7.646 7.135 -3.254 1.00 55.22 H new ATOM 0 HG3 PRO A 6 8.119 8.770 -2.835 1.00 55.22 H new ATOM 0 HD2 PRO A 6 9.968 6.834 -3.335 1.00 14.21 H new ATOM 0 HD3 PRO A 6 10.281 8.125 -2.192 1.00 14.21 H new ATOM 73 N PRO A 7 6.923 4.522 0.265 1.00 42.13 N ATOM 74 CA PRO A 7 6.106 3.308 0.199 1.00 14.24 C ATOM 75 C PRO A 7 4.776 3.542 -0.510 1.00 73.13 C ATOM 76 O PRO A 7 4.009 4.428 -0.133 1.00 31.51 O ATOM 77 CB PRO A 7 5.872 2.955 1.671 1.00 44.33 C ATOM 78 CG PRO A 7 6.001 4.253 2.394 1.00 22.04 C ATOM 79 CD PRO A 7 7.027 5.048 1.637 1.00 54.15 C ATOM 0 HA PRO A 7 6.597 2.518 -0.370 1.00 14.24 H new ATOM 0 HB2 PRO A 7 4.887 2.514 1.821 1.00 44.33 H new ATOM 0 HB3 PRO A 7 6.604 2.229 2.026 1.00 44.33 H new ATOM 0 HG2 PRO A 7 5.046 4.778 2.426 1.00 22.04 H new ATOM 0 HG3 PRO A 7 6.313 4.095 3.426 1.00 22.04 H new ATOM 0 HD2 PRO A 7 6.815 6.117 1.675 1.00 54.15 H new ATOM 0 HD3 PRO A 7 8.027 4.907 2.047 1.00 54.15 H new ATOM 84 N ILE A 8 4.511 2.742 -1.539 1.00 64.41 N ATOM 85 CA ILE A 8 3.273 2.863 -2.299 1.00 60.44 C ATOM 86 C ILE A 8 2.363 1.662 -2.061 1.00 53.33 C ATOM 87 O ILE A 8 2.780 0.514 -2.211 1.00 34.11 O ATOM 88 CB ILE A 8 3.551 2.991 -3.809 1.00 1.33 C ATOM 89 CG1 ILE A 8 2.454 3.816 -4.483 1.00 14.44 C ATOM 90 CG2 ILE A 8 3.654 1.614 -4.448 1.00 3.11 C ATOM 91 CD1 ILE A 8 1.069 3.223 -4.327 1.00 45.14 C ATOM 0 H ILE A 8 5.136 2.005 -1.864 1.00 64.41 H new ATOM 0 HA ILE A 8 2.775 3.768 -1.951 1.00 60.44 H new ATOM 0 HB ILE A 8 4.502 3.505 -3.946 1.00 1.33 H new ATOM 0 HG12 ILE A 8 2.459 4.823 -4.065 1.00 14.44 H new ATOM 0 HG13 ILE A 8 2.682 3.911 -5.545 1.00 14.44 H new ATOM 0 HG21 ILE A 8 3.851 1.722 -5.515 1.00 3.11 H new ATOM 0 HG22 ILE A 8 4.468 1.057 -3.983 1.00 3.11 H new ATOM 0 HG23 ILE A 8 2.717 1.075 -4.304 1.00 3.11 H new ATOM 0 HD11 ILE A 8 0.342 3.860 -4.830 1.00 45.14 H new ATOM 0 HD12 ILE A 8 1.047 2.228 -4.771 1.00 45.14 H new ATOM 0 HD13 ILE A 8 0.820 3.154 -3.268 1.00 45.14 H new ATOM 102 N CYS A 9 1.116 1.937 -1.690 1.00 23.31 N ATOM 103 CA CYS A 9 0.146 0.880 -1.433 1.00 44.13 C ATOM 104 C CYS A 9 -0.901 0.822 -2.541 1.00 50.30 C ATOM 105 O CYS A 9 -1.209 1.833 -3.173 1.00 25.11 O ATOM 106 CB CYS A 9 -0.537 1.106 -0.082 1.00 52.24 C ATOM 107 SG CYS A 9 0.469 0.607 1.352 1.00 25.35 S ATOM 0 H CYS A 9 0.755 2.882 -1.561 1.00 23.31 H new ATOM 0 HA CYS A 9 0.678 -0.071 -1.410 1.00 44.13 H new ATOM 0 HB2 CYS A 9 -0.788 2.162 0.014 1.00 52.24 H new ATOM 0 HB3 CYS A 9 -1.476 0.552 -0.064 1.00 52.24 H new ATOM 111 N HIS A 10 -1.446 -0.368 -2.771 1.00 30.21 N ATOM 112 CA HIS A 10 -2.460 -0.559 -3.801 1.00 74.03 C ATOM 113 C HIS A 10 -3.692 -1.256 -3.232 1.00 24.31 C ATOM 114 O HIS A 10 -4.334 -2.056 -3.911 1.00 14.15 O ATOM 115 CB HIS A 10 -1.889 -1.374 -4.963 1.00 73.32 C ATOM 116 CG HIS A 10 -0.944 -2.453 -4.530 1.00 0.21 C ATOM 117 ND1 HIS A 10 -1.297 -3.785 -4.470 1.00 44.33 N ATOM 118 CD2 HIS A 10 0.349 -2.389 -4.136 1.00 11.10 C ATOM 119 CE1 HIS A 10 -0.262 -4.493 -4.056 1.00 54.30 C ATOM 120 NE2 HIS A 10 0.751 -3.671 -3.847 1.00 13.32 N ATOM 0 H HIS A 10 -1.202 -1.215 -2.258 1.00 30.21 H new ATOM 0 HA HIS A 10 -2.759 0.423 -4.167 1.00 74.03 H new ATOM 0 HB2 HIS A 10 -2.711 -1.824 -5.519 1.00 73.32 H new ATOM 0 HB3 HIS A 10 -1.371 -0.702 -5.648 1.00 73.32 H new ATOM 0 HD2 HIS A 10 0.953 -1.497 -4.062 1.00 11.10 H new ATOM 0 HE1 HIS A 10 -0.246 -5.563 -3.912 1.00 54.30 H new ATOM 0 HE2 HIS A 10 1.679 -3.943 -3.524 1.00 13.32 H new HETATM 127 N DPN A 11 -4.012 -0.947 -1.979 1.00 15.42 N HETATM 128 CA DPN A 11 -5.167 -1.544 -1.318 1.00 2.35 C HETATM 129 C DPN A 11 -5.242 -1.108 0.142 1.00 44.40 C HETATM 130 O DPN A 11 -4.794 -0.018 0.500 1.00 60.22 O HETATM 131 CB DPN A 11 -6.456 -1.154 -2.045 1.00 11.34 C HETATM 132 CG DPN A 11 -6.972 0.204 -1.664 1.00 24.13 C HETATM 133 CD1 DPN A 11 -6.138 1.310 -1.694 1.00 13.43 C HETATM 134 CD2 DPN A 11 -8.291 0.374 -1.276 1.00 52.44 C HETATM 135 CE1 DPN A 11 -6.610 2.561 -1.343 1.00 33.51 C HETATM 136 CE2 DPN A 11 -8.768 1.623 -0.925 1.00 10.43 C HETATM 137 CZ DPN A 11 -7.927 2.717 -0.960 1.00 43.10 C HETATM 0 HZ DPN A 11 -8.302 3.703 -0.686 1.00 43.10 H new HETATM 0 HE2 DPN A 11 -9.808 1.744 -0.621 1.00 10.43 H new HETATM 0 HE1 DPN A 11 -5.943 3.423 -1.369 1.00 33.51 H new HETATM 0 HD2 DPN A 11 -8.960 -0.486 -1.247 1.00 52.44 H new HETATM 0 HD1 DPN A 11 -5.098 1.192 -1.998 1.00 13.43 H new HETATM 0 HB3 DPN A 11 -6.279 -1.178 -3.120 1.00 11.34 H new HETATM 0 HB2 DPN A 11 -7.223 -1.898 -1.832 1.00 11.34 H new HETATM 0 HA DPN A 11 -5.053 -2.628 -1.351 1.00 2.35 H new HETATM 0 H DPN A 11 -3.388 -0.331 -1.458 1.00 15.42 H new HETATM 147 N MMO A 12 -5.809 -1.967 0.983 1.00 52.13 N HETATM 148 CA MMO A 12 -5.943 -1.672 2.403 1.00 30.34 C HETATM 149 C MMO A 12 -5.556 -2.882 3.248 1.00 32.51 C HETATM 150 O MMO A 12 -6.417 -3.627 3.715 1.00 34.25 O HETATM 151 CB MMO A 12 -7.378 -1.250 2.726 1.00 61.02 C HETATM 152 CG MMO A 12 -7.682 0.196 2.368 1.00 41.24 C HETATM 153 CD MMO A 12 -8.787 0.766 3.241 1.00 13.53 C HETATM 154 NE MMO A 12 -9.924 -0.145 3.349 1.00 75.41 N HETATM 155 CZ MMO A 12 -10.878 -0.243 2.431 1.00 74.13 C HETATM 156 NH2 MMO A 12 -10.833 0.511 1.341 1.00 34.45 N HETATM 157 NH1 MMO A 12 -11.880 -1.096 2.600 1.00 71.23 N HETATM 158 CN MMO A 12 -6.316 -3.246 0.465 1.00 35.42 C HETATM 0 HH22 MMO A 12 -11.567 0.434 0.637 1.00 34.45 H new HETATM 0 HH21 MMO A 12 -10.064 1.168 1.207 1.00 34.45 H new HETATM 0 HH11 MMO A 12 -12.514 -1.038 1.803 1.00 71.23 H new HETATM 0 HCG2 MMO A 12 -6.780 0.797 2.482 1.00 41.24 H new HETATM 0 HCG1 MMO A 12 -7.976 0.258 1.320 1.00 41.24 H new HETATM 0 HCD2 MMO A 12 -8.393 0.973 4.236 1.00 13.53 H new HETATM 0 HCD1 MMO A 12 -9.122 1.717 2.827 1.00 13.53 H new HETATM 0 HCB2 MMO A 12 -8.069 -1.901 2.190 1.00 61.02 H new HETATM 0 HCB1 MMO A 12 -7.561 -1.398 3.790 1.00 61.02 H new HETATM 0 HE MMO A 12 -9.988 -0.739 4.176 1.00 75.41 H new HETATM 0 HC3 MMO A 12 -5.803 -4.069 0.962 1.00 35.42 H new HETATM 0 HC2 MMO A 12 -7.387 -3.317 0.657 1.00 35.42 H new HETATM 0 HC1 MMO A 12 -6.135 -3.301 -0.608 1.00 35.42 H new HETATM 0 HA MMO A 12 -5.267 -0.851 2.643 1.00 30.34 H new HETATM 174 N E9M A 13 -4.254 -3.072 3.441 1.00 50.42 N HETATM 175 CA E9M A 13 -3.260 -2.168 2.873 1.00 33.44 C HETATM 176 CG E9M A 13 -3.958 -0.716 4.823 1.00 50.34 C HETATM 177 CD1 E9M A 13 -4.434 -1.417 5.895 1.00 63.45 C HETATM 178 CD2 E9M A 13 -4.738 0.483 4.747 1.00 63.43 C HETATM 179 CE2 E9M A 13 -5.666 0.443 5.805 1.00 41.40 C HETATM 180 C E9M A 13 -2.036 -2.941 2.392 1.00 32.01 C HETATM 181 O E9M A 13 -1.277 -3.483 3.197 1.00 52.33 O HETATM 182 CB E9M A 13 -2.844 -1.121 3.905 1.00 10.33 C HETATM 183 CE3 E9M A 13 -4.739 1.587 3.890 1.00 23.42 C HETATM 184 NE1 E9M A 13 -5.461 -0.726 6.490 1.00 60.44 N HETATM 185 CZ3 E9M A 13 -5.654 2.599 4.112 1.00 72.21 C HETATM 186 CZ2 E9M A 13 -6.587 1.464 6.027 1.00 42.53 C HETATM 187 CH2 E9M A 13 -6.566 2.533 5.172 1.00 33.34 C HETATM 188 CN2 E9M A 13 -3.809 -4.218 4.243 1.00 24.25 C ATOM 201 N ARG A 14 -1.849 -2.988 1.078 1.00 12.42 N ATOM 202 CA ARG A 14 -0.717 -3.695 0.491 1.00 2.33 C ATOM 203 C ARG A 14 0.251 -2.718 -0.169 1.00 63.12 C ATOM 204 O ARG A 14 0.005 -2.238 -1.274 1.00 44.54 O ATOM 205 CB ARG A 14 -1.204 -4.718 -0.536 1.00 13.14 C ATOM 206 CG ARG A 14 -2.312 -4.198 -1.436 1.00 54.31 C ATOM 207 CD ARG A 14 -2.895 -5.305 -2.301 1.00 23.34 C ATOM 208 NE ARG A 14 -3.810 -4.785 -3.314 1.00 73.41 N ATOM 209 CZ ARG A 14 -4.719 -5.529 -3.935 1.00 21.10 C ATOM 210 NH1 ARG A 14 -4.832 -6.819 -3.647 1.00 52.41 N ATOM 211 NH2 ARG A 14 -5.514 -4.983 -4.845 1.00 52.21 N ATOM 0 H ARG A 14 -2.467 -2.545 0.399 1.00 12.42 H new ATOM 0 HA ARG A 14 -0.192 -4.216 1.292 1.00 2.33 H new ATOM 0 HB2 ARG A 14 -0.362 -5.029 -1.154 1.00 13.14 H new ATOM 0 HB3 ARG A 14 -1.560 -5.605 -0.012 1.00 13.14 H new ATOM 0 HG2 ARG A 14 -3.101 -3.758 -0.826 1.00 54.31 H new ATOM 0 HG3 ARG A 14 -1.922 -3.404 -2.073 1.00 54.31 H new ATOM 0 HD2 ARG A 14 -2.085 -5.848 -2.789 1.00 23.34 H new ATOM 0 HD3 ARG A 14 -3.422 -6.019 -1.669 1.00 23.34 H new ATOM 0 HE ARG A 14 -3.748 -3.797 -3.558 1.00 73.41 H new ATOM 0 HH11 ARG A 14 -4.221 -7.241 -2.948 1.00 52.41 H new ATOM 0 HH12 ARG A 14 -5.530 -7.389 -4.125 1.00 52.41 H new ATOM 0 HH21 ARG A 14 -5.428 -3.992 -5.069 1.00 52.21 H new ATOM 0 HH22 ARG A 14 -6.212 -5.554 -5.322 1.00 52.21 H new TER 222 ARG A 14