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 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+ 154:sc= 0.057 (180deg=0.00504) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.306 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 10 HIS : no HE2:sc= -2.32 K(o=-2.3,f=-3.5) USER MOD Single : A 12 MMO NH1 :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.001 -2.865 1.025 1.00 61.12 N ATOM 2 CA CYS A 1 1.961 -1.805 0.736 1.00 22.34 C ATOM 3 C CYS A 1 3.362 -2.379 0.546 1.00 51.02 C ATOM 4 O CYS A 1 3.658 -3.491 0.985 1.00 12.30 O ATOM 5 CB CYS A 1 1.970 -0.775 1.868 1.00 52.41 C ATOM 6 SG CYS A 1 0.405 0.141 2.051 1.00 24.33 S ATOM 0 H3 CYS A 1 0.203 -2.473 1.565 1.00 61.12 H new ATOM 0 HA CYS A 1 1.658 -1.316 -0.190 1.00 22.34 H new ATOM 0 HB2 CYS A 1 2.193 -1.283 2.806 1.00 52.41 H new ATOM 0 HB3 CYS A 1 2.777 -0.064 1.691 1.00 52.41 H new ATOM 10 N THR A 2 4.225 -1.611 -0.114 1.00 5.52 N ATOM 11 CA THR A 2 5.594 -2.040 -0.363 1.00 75.45 C ATOM 12 C THR A 2 6.516 -1.639 0.782 1.00 44.43 C ATOM 13 O THR A 2 6.057 -1.176 1.827 1.00 34.44 O ATOM 14 CB THR A 2 6.138 -1.446 -1.677 1.00 64.41 C ATOM 15 OG1 THR A 2 7.268 -2.205 -2.127 1.00 0.44 O ATOM 16 CG2 THR A 2 6.542 0.007 -1.486 1.00 41.31 C ATOM 0 H THR A 2 3.998 -0.688 -0.485 1.00 5.52 H new ATOM 0 HA THR A 2 5.573 -3.127 -0.443 1.00 75.45 H new ATOM 0 HB THR A 2 5.348 -1.492 -2.426 1.00 64.41 H new ATOM 0 HG1 THR A 2 7.607 -1.823 -2.963 1.00 0.44 H new ATOM 0 HG21 THR A 2 6.923 0.405 -2.426 1.00 41.31 H new ATOM 0 HG22 THR A 2 5.675 0.587 -1.171 1.00 41.31 H new ATOM 0 HG23 THR A 2 7.318 0.072 -0.724 1.00 41.31 H new ATOM 24 N ALA A 3 7.817 -1.817 0.581 1.00 10.01 N ATOM 25 CA ALA A 3 8.803 -1.471 1.597 1.00 74.45 C ATOM 26 C ALA A 3 9.736 -0.370 1.103 1.00 22.33 C ATOM 27 O ALA A 3 10.371 0.322 1.900 1.00 70.21 O ATOM 28 CB ALA A 3 9.602 -2.702 1.999 1.00 71.21 C ATOM 0 H ALA A 3 8.213 -2.199 -0.278 1.00 10.01 H new ATOM 0 HA ALA A 3 8.271 -1.096 2.471 1.00 74.45 H new ATOM 0 HB1 ALA A 3 10.334 -2.428 2.758 1.00 71.21 H new ATOM 0 HB2 ALA A 3 8.928 -3.458 2.401 1.00 71.21 H new ATOM 0 HB3 ALA A 3 10.117 -3.103 1.126 1.00 71.21 H new ATOM 34 N SER A 4 9.813 -0.212 -0.214 1.00 34.44 N ATOM 35 CA SER A 4 10.672 0.803 -0.813 1.00 60.31 C ATOM 36 C SER A 4 10.319 2.191 -0.289 1.00 71.11 C ATOM 37 O SER A 4 9.411 2.346 0.527 1.00 21.24 O ATOM 38 CB SER A 4 10.545 0.772 -2.337 1.00 71.14 C ATOM 39 OG SER A 4 10.773 -0.532 -2.843 1.00 4.31 O ATOM 0 H SER A 4 9.291 -0.774 -0.887 1.00 34.44 H new ATOM 0 HA SER A 4 11.703 0.582 -0.537 1.00 60.31 H new ATOM 0 HB2 SER A 4 9.551 1.110 -2.629 1.00 71.14 H new ATOM 0 HB3 SER A 4 11.260 1.467 -2.778 1.00 71.14 H new ATOM 0 HG SER A 4 10.684 -0.524 -3.819 1.00 4.31 H new ATOM 44 N ILE A 5 11.045 3.198 -0.765 1.00 23.30 N ATOM 45 CA ILE A 5 10.809 4.573 -0.346 1.00 64.22 C ATOM 46 C ILE A 5 10.825 5.522 -1.540 1.00 31.24 C ATOM 47 O ILE A 5 11.741 5.509 -2.363 1.00 31.41 O ATOM 48 CB ILE A 5 11.861 5.038 0.679 1.00 61.01 C ATOM 49 CG1 ILE A 5 11.503 6.423 1.219 1.00 14.31 C ATOM 50 CG2 ILE A 5 13.245 5.051 0.048 1.00 41.25 C ATOM 51 CD1 ILE A 5 10.602 6.384 2.434 1.00 54.52 C ATOM 0 H ILE A 5 11.801 3.086 -1.441 1.00 23.30 H new ATOM 0 HA ILE A 5 9.824 4.596 0.120 1.00 64.22 H new ATOM 0 HB ILE A 5 11.869 4.336 1.513 1.00 61.01 H new ATOM 0 HG12 ILE A 5 12.421 6.953 1.474 1.00 14.31 H new ATOM 0 HG13 ILE A 5 11.013 6.995 0.432 1.00 14.31 H new ATOM 0 HG21 ILE A 5 13.978 5.382 0.784 1.00 41.25 H new ATOM 0 HG22 ILE A 5 13.500 4.047 -0.292 1.00 41.25 H new ATOM 0 HG23 ILE A 5 13.251 5.734 -0.802 1.00 41.25 H new ATOM 0 HD11 ILE A 5 10.390 7.401 2.762 1.00 54.52 H new ATOM 0 HD12 ILE A 5 9.668 5.883 2.179 1.00 54.52 H new ATOM 0 HD13 ILE A 5 11.098 5.840 3.238 1.00 54.52 H new ATOM 62 N PRO A 6 9.789 6.368 -1.636 1.00 62.33 N ATOM 63 CA PRO A 6 8.694 6.394 -0.663 1.00 30.33 C ATOM 64 C PRO A 6 7.814 5.150 -0.749 1.00 43.15 C ATOM 65 O PRO A 6 7.806 4.434 -1.750 1.00 13.22 O ATOM 66 CB PRO A 6 7.898 7.641 -1.057 1.00 13.24 C ATOM 67 CG PRO A 6 8.193 7.838 -2.503 1.00 75.54 C ATOM 68 CD PRO A 6 9.607 7.366 -2.705 1.00 61.20 C ATOM 0 HA PRO A 6 9.060 6.413 0.363 1.00 30.33 H new ATOM 0 HB2 PRO A 6 6.831 7.499 -0.887 1.00 13.24 H new ATOM 0 HB3 PRO A 6 8.203 8.507 -0.469 1.00 13.24 H new ATOM 0 HG2 PRO A 6 7.500 7.270 -3.124 1.00 75.54 H new ATOM 0 HG3 PRO A 6 8.087 8.886 -2.784 1.00 75.54 H new ATOM 0 HD2 PRO A 6 9.747 6.927 -3.693 1.00 61.20 H new ATOM 0 HD3 PRO A 6 10.321 8.185 -2.616 1.00 61.20 H new ATOM 73 N PRO A 7 7.055 4.887 0.324 1.00 1.34 N ATOM 74 CA PRO A 7 6.156 3.731 0.393 1.00 50.41 C ATOM 75 C PRO A 7 4.959 3.870 -0.541 1.00 21.24 C ATOM 76 O PRO A 7 4.626 4.971 -0.979 1.00 2.10 O ATOM 77 CB PRO A 7 5.696 3.726 1.854 1.00 13.21 C ATOM 78 CG PRO A 7 5.832 5.142 2.299 1.00 12.24 C ATOM 79 CD PRO A 7 7.013 5.697 1.553 1.00 61.23 C ATOM 0 HA PRO A 7 6.652 2.811 0.084 1.00 50.41 H new ATOM 0 HB2 PRO A 7 4.666 3.380 1.944 1.00 13.21 H new ATOM 0 HB3 PRO A 7 6.310 3.060 2.460 1.00 13.21 H new ATOM 0 HG2 PRO A 7 4.928 5.710 2.077 1.00 12.24 H new ATOM 0 HG3 PRO A 7 5.988 5.200 3.376 1.00 12.24 H new ATOM 0 HD2 PRO A 7 6.886 6.757 1.331 1.00 61.23 H new ATOM 0 HD3 PRO A 7 7.933 5.600 2.129 1.00 61.23 H new ATOM 84 N ILE A 8 4.316 2.746 -0.843 1.00 42.43 N ATOM 85 CA ILE A 8 3.156 2.745 -1.725 1.00 1.03 C ATOM 86 C ILE A 8 2.072 1.803 -1.206 1.00 61.54 C ATOM 87 O ILE A 8 2.363 0.828 -0.512 1.00 31.14 O ATOM 88 CB ILE A 8 3.538 2.329 -3.157 1.00 41.33 C ATOM 89 CG1 ILE A 8 3.602 0.806 -3.271 1.00 13.05 C ATOM 90 CG2 ILE A 8 4.869 2.952 -3.551 1.00 22.22 C ATOM 91 CD1 ILE A 8 4.160 0.320 -4.590 1.00 64.11 C ATOM 0 H ILE A 8 4.579 1.826 -0.490 1.00 42.43 H new ATOM 0 HA ILE A 8 2.771 3.765 -1.742 1.00 1.03 H new ATOM 0 HB ILE A 8 2.771 2.692 -3.841 1.00 41.33 H new ATOM 0 HG12 ILE A 8 4.216 0.415 -2.460 1.00 13.05 H new ATOM 0 HG13 ILE A 8 2.600 0.398 -3.137 1.00 13.05 H new ATOM 0 HG21 ILE A 8 5.126 2.649 -4.566 1.00 22.22 H new ATOM 0 HG22 ILE A 8 4.790 4.038 -3.506 1.00 22.22 H new ATOM 0 HG23 ILE A 8 5.646 2.616 -2.864 1.00 22.22 H new ATOM 0 HD11 ILE A 8 4.175 -0.770 -4.599 1.00 64.11 H new ATOM 0 HD12 ILE A 8 3.533 0.681 -5.405 1.00 64.11 H new ATOM 0 HD13 ILE A 8 5.174 0.698 -4.717 1.00 64.11 H new ATOM 102 N CYS A 9 0.824 2.100 -1.551 1.00 61.31 N ATOM 103 CA CYS A 9 -0.302 1.280 -1.122 1.00 53.41 C ATOM 104 C CYS A 9 -1.263 1.029 -2.280 1.00 11.42 C ATOM 105 O CYS A 9 -1.963 1.937 -2.731 1.00 44.11 O ATOM 106 CB CYS A 9 -1.044 1.959 0.032 1.00 12.30 C ATOM 107 SG CYS A 9 -0.090 2.041 1.583 1.00 55.43 S ATOM 0 H CYS A 9 0.567 2.902 -2.126 1.00 61.31 H new ATOM 0 HA CYS A 9 0.088 0.321 -0.781 1.00 53.41 H new ATOM 0 HB2 CYS A 9 -1.315 2.971 -0.270 1.00 12.30 H new ATOM 0 HB3 CYS A 9 -1.974 1.422 0.218 1.00 12.30 H new ATOM 111 N HIS A 10 -1.293 -0.211 -2.758 1.00 12.31 N ATOM 112 CA HIS A 10 -2.169 -0.582 -3.864 1.00 34.42 C ATOM 113 C HIS A 10 -3.399 -1.330 -3.356 1.00 25.11 C ATOM 114 O HIS A 10 -3.982 -2.146 -4.070 1.00 40.11 O ATOM 115 CB HIS A 10 -1.413 -1.448 -4.873 1.00 73.52 C ATOM 116 CG HIS A 10 -0.853 -2.707 -4.282 1.00 44.25 C ATOM 117 ND1 HIS A 10 0.490 -3.015 -4.304 1.00 64.31 N ATOM 118 CD2 HIS A 10 -1.464 -3.735 -3.648 1.00 71.23 C ATOM 119 CE1 HIS A 10 0.682 -4.179 -3.712 1.00 34.24 C ATOM 120 NE2 HIS A 10 -0.487 -4.638 -3.304 1.00 11.42 N ATOM 0 H HIS A 10 -0.722 -0.975 -2.397 1.00 12.31 H new ATOM 0 HA HIS A 10 -2.499 0.333 -4.356 1.00 34.42 H new ATOM 0 HB2 HIS A 10 -2.084 -1.708 -5.691 1.00 73.52 H new ATOM 0 HB3 HIS A 10 -0.599 -0.864 -5.302 1.00 73.52 H new ATOM 0 HD1 HIS A 10 1.221 -2.434 -4.714 1.00 64.31 H new ATOM 0 HD2 HIS A 10 -2.522 -3.828 -3.450 1.00 71.23 H new ATOM 0 HE1 HIS A 10 1.634 -4.672 -3.583 1.00 34.24 H new HETATM 127 N DPN A 11 -3.787 -1.047 -2.116 1.00 74.22 N HETATM 128 CA DPN A 11 -4.946 -1.692 -1.513 1.00 52.10 C HETATM 129 C DPN A 11 -5.163 -1.196 -0.087 1.00 24.13 C HETATM 130 O DPN A 11 -4.748 -0.092 0.268 1.00 34.44 O HETATM 131 CB DPN A 11 -6.198 -1.428 -2.353 1.00 30.34 C HETATM 132 CG DPN A 11 -6.229 -0.059 -2.968 1.00 50.14 C HETATM 133 CD1 DPN A 11 -6.224 0.096 -4.345 1.00 54.54 C HETATM 134 CD2 DPN A 11 -6.260 1.073 -2.171 1.00 73.13 C HETATM 135 CE1 DPN A 11 -6.253 1.355 -4.915 1.00 15.13 C HETATM 136 CE2 DPN A 11 -6.287 2.335 -2.735 1.00 4.43 C HETATM 137 CZ DPN A 11 -6.284 2.476 -4.108 1.00 43.01 C HETATM 0 HZ DPN A 11 -6.306 3.470 -4.555 1.00 43.01 H new HETATM 0 HE2 DPN A 11 -6.311 3.218 -2.096 1.00 4.43 H new HETATM 0 HE1 DPN A 11 -6.251 1.463 -6.000 1.00 15.13 H new HETATM 0 HD2 DPN A 11 -6.263 0.968 -1.086 1.00 73.13 H new HETATM 0 HD1 DPN A 11 -6.197 -0.785 -4.986 1.00 54.54 H new HETATM 0 HB3 DPN A 11 -6.259 -2.175 -3.145 1.00 30.34 H new HETATM 0 HB2 DPN A 11 -7.080 -1.556 -1.726 1.00 30.34 H new HETATM 0 HA DPN A 11 -4.758 -2.765 -1.481 1.00 52.10 H new HETATM 0 H DPN A 11 -3.248 -0.365 -1.583 1.00 74.22 H new HETATM 147 N MMO A 12 -5.814 -2.021 0.727 1.00 2.15 N HETATM 148 CA MMO A 12 -6.086 -1.667 2.116 1.00 63.15 C HETATM 149 C MMO A 12 -5.829 -2.854 3.039 1.00 21.01 C HETATM 150 O MMO A 12 -6.762 -3.536 3.463 1.00 4.14 O HETATM 151 CB MMO A 12 -7.532 -1.191 2.270 1.00 70.54 C HETATM 152 CG MMO A 12 -7.723 0.285 1.963 1.00 73.22 C HETATM 153 CD MMO A 12 -9.082 0.780 2.432 1.00 1.35 C HETATM 154 NE MMO A 12 -9.298 0.521 3.853 1.00 12.24 N HETATM 155 CZ MMO A 12 -10.483 0.620 4.447 1.00 53.04 C HETATM 156 NH2 MMO A 12 -11.551 0.972 3.744 1.00 11.04 N HETATM 157 NH1 MMO A 12 -10.599 0.369 5.743 1.00 35.41 N HETATM 158 CN MMO A 12 -6.273 -3.320 0.216 1.00 20.43 C HETATM 0 HH22 MMO A 12 -12.460 1.048 4.201 1.00 11.04 H new HETATM 0 HH21 MMO A 12 -11.464 1.167 2.747 1.00 11.04 H new HETATM 0 HH11 MMO A 12 -11.570 0.493 6.028 1.00 35.41 H new HETATM 0 HCG2 MMO A 12 -6.937 0.863 2.448 1.00 73.22 H new HETATM 0 HCG1 MMO A 12 -7.625 0.450 0.890 1.00 73.22 H new HETATM 0 HCD2 MMO A 12 -9.163 1.850 2.242 1.00 1.35 H new HETATM 0 HCD1 MMO A 12 -9.865 0.293 1.851 1.00 1.35 H new HETATM 0 HCB2 MMO A 12 -8.171 -1.777 1.609 1.00 70.54 H new HETATM 0 HCB1 MMO A 12 -7.864 -1.387 3.290 1.00 70.54 H new HETATM 0 HE MMO A 12 -8.495 0.249 4.421 1.00 12.24 H new HETATM 0 HC3 MMO A 12 -5.814 -4.121 0.795 1.00 20.43 H new HETATM 0 HC2 MMO A 12 -7.358 -3.383 0.305 1.00 20.43 H new HETATM 0 HC1 MMO A 12 -5.988 -3.420 -0.831 1.00 20.43 H new HETATM 0 HA MMO A 12 -5.413 -0.857 2.397 1.00 63.15 H new HETATM 174 N E9M A 13 -4.559 -3.094 3.345 1.00 43.31 N HETATM 175 CA E9M A 13 -3.478 -2.265 2.825 1.00 62.23 C HETATM 176 CG E9M A 13 -4.240 -0.670 4.636 1.00 12.21 C HETATM 177 CD1 E9M A 13 -4.877 -1.278 5.679 1.00 45.23 C HETATM 178 CD2 E9M A 13 -4.902 0.583 4.433 1.00 50.43 C HETATM 179 CE2 E9M A 13 -5.932 0.670 5.391 1.00 73.15 C HETATM 180 C E9M A 13 -2.267 -3.117 2.459 1.00 54.31 C HETATM 181 O E9M A 13 -1.480 -3.497 3.323 1.00 30.10 O HETATM 182 CB E9M A 13 -3.079 -1.207 3.854 1.00 1.13 C HETATM 183 CE3 E9M A 13 -4.725 1.642 3.538 1.00 32.12 C HETATM 184 NE1 E9M A 13 -5.895 -0.478 6.138 1.00 21.04 N HETATM 185 CZ3 E9M A 13 -5.568 2.733 3.623 1.00 43.40 C HETATM 186 CZ2 E9M A 13 -6.779 1.771 5.476 1.00 10.14 C HETATM 187 CH2 E9M A 13 -6.583 2.792 4.586 1.00 4.13 C HETATM 188 CN2 E9M A 13 -4.236 -4.222 4.231 1.00 72.14 C ATOM 201 N ARG A 14 -2.126 -3.412 1.171 1.00 53.22 N ATOM 202 CA ARG A 14 -1.011 -4.219 0.690 1.00 75.32 C ATOM 203 C ARG A 14 0.110 -3.334 0.151 1.00 11.34 C ATOM 204 O ARG A 14 0.216 -3.116 -1.056 1.00 2.45 O ATOM 205 CB ARG A 14 -1.485 -5.182 -0.401 1.00 65.13 C ATOM 206 CG ARG A 14 -2.208 -6.405 0.137 1.00 70.02 C ATOM 207 CD ARG A 14 -1.229 -7.473 0.600 1.00 42.33 C ATOM 208 NE ARG A 14 -0.796 -8.331 -0.498 1.00 51.34 N ATOM 209 CZ ARG A 14 0.169 -9.238 -0.387 1.00 44.35 C ATOM 210 NH1 ARG A 14 0.798 -9.402 0.770 1.00 41.22 N ATOM 211 NH2 ARG A 14 0.508 -9.980 -1.432 1.00 23.33 N ATOM 0 H ARG A 14 -2.770 -3.104 0.442 1.00 53.22 H new ATOM 0 HA ARG A 14 -0.623 -4.794 1.530 1.00 75.32 H new ATOM 0 HB2 ARG A 14 -2.149 -4.648 -1.081 1.00 65.13 H new ATOM 0 HB3 ARG A 14 -0.624 -5.507 -0.985 1.00 65.13 H new ATOM 0 HG2 ARG A 14 -2.850 -6.113 0.968 1.00 70.02 H new ATOM 0 HG3 ARG A 14 -2.856 -6.815 -0.637 1.00 70.02 H new ATOM 0 HD2 ARG A 14 -0.359 -6.996 1.052 1.00 42.33 H new ATOM 0 HD3 ARG A 14 -1.696 -8.082 1.374 1.00 42.33 H new ATOM 0 HE ARG A 14 -1.260 -8.229 -1.401 1.00 51.34 H new ATOM 0 HH11 ARG A 14 0.541 -8.832 1.576 1.00 41.22 H new ATOM 0 HH12 ARG A 14 1.538 -10.099 0.854 1.00 41.22 H new ATOM 0 HH21 ARG A 14 0.028 -9.855 -2.323 1.00 23.33 H new ATOM 0 HH22 ARG A 14 1.249 -10.676 -1.345 1.00 23.33 H new TER 222 ARG A 14