USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 94 hydrogens (9 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 11 DPN H : A 11 DPN N : A 10 HIS C :(H bumps) USER MOD Set 1.1: A 2 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 4 SER OG : rot -140:sc= 0 USER MOD Single : A 1 CYS N :NH3+ 180:sc= -0.0326 (180deg=-0.0326) USER MOD Single : A 10 HIS : no HD1:sc= -0.0806 X(o=-0.081,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -0.988 -1.349 3.068 1.00 23.43 N ATOM 2 CA CYS A 1 0.016 -0.327 2.794 1.00 23.15 C ATOM 3 C CYS A 1 1.396 -0.780 3.262 1.00 1.32 C ATOM 4 O CYS A 1 1.525 -1.473 4.270 1.00 21.32 O ATOM 5 CB CYS A 1 -0.363 0.986 3.484 1.00 13.30 C ATOM 6 SG CYS A 1 -1.511 2.025 2.523 1.00 31.32 S ATOM 0 H3 CYS A 1 -1.918 -1.018 2.741 1.00 23.43 H new ATOM 0 HA CYS A 1 0.052 -0.168 1.716 1.00 23.15 H new ATOM 0 HB2 CYS A 1 -0.816 0.760 4.449 1.00 13.30 H new ATOM 0 HB3 CYS A 1 0.545 1.555 3.683 1.00 13.30 H new ATOM 10 N THR A 2 2.425 -0.382 2.522 1.00 42.34 N ATOM 11 CA THR A 2 3.795 -0.746 2.859 1.00 61.32 C ATOM 12 C THR A 2 4.755 0.405 2.579 1.00 20.22 C ATOM 13 O THR A 2 4.405 1.365 1.895 1.00 43.33 O ATOM 14 CB THR A 2 4.256 -1.987 2.072 1.00 60.32 C ATOM 15 OG1 THR A 2 3.813 -1.898 0.713 1.00 1.14 O ATOM 16 CG2 THR A 2 3.716 -3.260 2.704 1.00 1.02 C ATOM 0 H THR A 2 2.336 0.193 1.684 1.00 42.34 H new ATOM 0 HA THR A 2 3.808 -0.975 3.925 1.00 61.32 H new ATOM 0 HB THR A 2 5.345 -2.022 2.097 1.00 60.32 H new ATOM 0 HG1 THR A 2 4.112 -2.690 0.219 1.00 1.14 H new ATOM 0 HG21 THR A 2 4.055 -4.123 2.131 1.00 1.02 H new ATOM 0 HG22 THR A 2 4.079 -3.340 3.729 1.00 1.02 H new ATOM 0 HG23 THR A 2 2.626 -3.231 2.706 1.00 1.02 H new ATOM 24 N ALA A 3 5.969 0.299 3.111 1.00 54.34 N ATOM 25 CA ALA A 3 6.981 1.331 2.916 1.00 41.04 C ATOM 26 C ALA A 3 7.910 0.976 1.760 1.00 72.14 C ATOM 27 O ALA A 3 9.128 0.921 1.926 1.00 61.11 O ATOM 28 CB ALA A 3 7.778 1.536 4.194 1.00 43.10 C ATOM 0 H ALA A 3 6.275 -0.490 3.680 1.00 54.34 H new ATOM 0 HA ALA A 3 6.473 2.262 2.666 1.00 41.04 H new ATOM 0 HB1 ALA A 3 8.530 2.309 4.034 1.00 43.10 H new ATOM 0 HB2 ALA A 3 7.107 1.843 4.996 1.00 43.10 H new ATOM 0 HB3 ALA A 3 8.270 0.603 4.470 1.00 43.10 H new ATOM 34 N SER A 4 7.327 0.734 0.589 1.00 4.44 N ATOM 35 CA SER A 4 8.104 0.379 -0.592 1.00 4.31 C ATOM 36 C SER A 4 8.759 1.615 -1.202 1.00 73.12 C ATOM 37 O SER A 4 8.666 2.714 -0.655 1.00 50.25 O ATOM 38 CB SER A 4 7.210 -0.302 -1.630 1.00 31.34 C ATOM 39 OG SER A 4 7.059 -1.682 -1.343 1.00 35.42 O ATOM 0 H SER A 4 6.320 0.778 0.434 1.00 4.44 H new ATOM 0 HA SER A 4 8.888 -0.314 -0.287 1.00 4.31 H new ATOM 0 HB2 SER A 4 6.232 0.179 -1.645 1.00 31.34 H new ATOM 0 HB3 SER A 4 7.641 -0.179 -2.624 1.00 31.34 H new ATOM 0 HG SER A 4 7.086 -2.195 -2.178 1.00 35.42 H new ATOM 44 N ILE A 5 9.422 1.425 -2.338 1.00 60.44 N ATOM 45 CA ILE A 5 10.091 2.523 -3.024 1.00 65.42 C ATOM 46 C ILE A 5 10.027 2.347 -4.537 1.00 43.32 C ATOM 47 O ILE A 5 10.858 1.676 -5.146 1.00 54.12 O ATOM 48 CB ILE A 5 11.567 2.638 -2.596 1.00 23.14 C ATOM 49 CG1 ILE A 5 11.675 2.681 -1.069 1.00 73.35 C ATOM 50 CG2 ILE A 5 12.203 3.874 -3.212 1.00 61.45 C ATOM 51 CD1 ILE A 5 13.102 2.708 -0.566 1.00 52.30 C ATOM 0 H ILE A 5 9.510 0.521 -2.802 1.00 60.44 H new ATOM 0 HA ILE A 5 9.566 3.436 -2.744 1.00 65.42 H new ATOM 0 HB ILE A 5 12.104 1.760 -2.956 1.00 23.14 H new ATOM 0 HG12 ILE A 5 11.151 3.563 -0.700 1.00 73.35 H new ATOM 0 HG13 ILE A 5 11.167 1.811 -0.652 1.00 73.35 H new ATOM 0 HG21 ILE A 5 13.245 3.941 -2.900 1.00 61.45 H new ATOM 0 HG22 ILE A 5 12.153 3.806 -4.299 1.00 61.45 H new ATOM 0 HG23 ILE A 5 11.667 4.763 -2.880 1.00 61.45 H new ATOM 0 HD11 ILE A 5 13.103 2.738 0.524 1.00 52.30 H new ATOM 0 HD12 ILE A 5 13.624 1.813 -0.905 1.00 52.30 H new ATOM 0 HD13 ILE A 5 13.608 3.592 -0.954 1.00 52.30 H new ATOM 62 N PRO A 6 9.014 2.969 -5.161 1.00 4.44 N ATOM 63 CA PRO A 6 8.016 3.772 -4.447 1.00 32.33 C ATOM 64 C PRO A 6 7.092 2.917 -3.587 1.00 44.10 C ATOM 65 O PRO A 6 7.023 1.695 -3.732 1.00 45.53 O ATOM 66 CB PRO A 6 7.230 4.444 -5.573 1.00 42.04 C ATOM 67 CG PRO A 6 7.394 3.537 -6.743 1.00 53.41 C ATOM 68 CD PRO A 6 8.764 2.935 -6.612 1.00 24.41 C ATOM 0 HA PRO A 6 8.478 4.475 -3.754 1.00 32.33 H new ATOM 0 HB2 PRO A 6 6.179 4.561 -5.307 1.00 42.04 H new ATOM 0 HB3 PRO A 6 7.618 5.440 -5.787 1.00 42.04 H new ATOM 0 HG2 PRO A 6 6.627 2.763 -6.747 1.00 53.41 H new ATOM 0 HG3 PRO A 6 7.297 4.087 -7.679 1.00 53.41 H new ATOM 0 HD2 PRO A 6 8.795 1.917 -7.001 1.00 24.41 H new ATOM 0 HD3 PRO A 6 9.510 3.509 -7.162 1.00 24.41 H new ATOM 73 N PRO A 7 6.363 3.570 -2.670 1.00 40.33 N ATOM 74 CA PRO A 7 5.428 2.888 -1.770 1.00 12.11 C ATOM 75 C PRO A 7 4.204 2.352 -2.504 1.00 1.14 C ATOM 76 O PRO A 7 3.828 2.862 -3.560 1.00 4.33 O ATOM 77 CB PRO A 7 5.020 3.987 -0.783 1.00 61.45 C ATOM 78 CG PRO A 7 5.222 5.260 -1.530 1.00 72.01 C ATOM 79 CD PRO A 7 6.395 5.025 -2.442 1.00 55.24 C ATOM 0 HA PRO A 7 5.880 2.017 -1.297 1.00 12.11 H new ATOM 0 HB2 PRO A 7 3.982 3.872 -0.469 1.00 61.45 H new ATOM 0 HB3 PRO A 7 5.631 3.956 0.119 1.00 61.45 H new ATOM 0 HG2 PRO A 7 4.331 5.523 -2.100 1.00 72.01 H new ATOM 0 HG3 PRO A 7 5.419 6.086 -0.847 1.00 72.01 H new ATOM 0 HD2 PRO A 7 6.296 5.580 -3.375 1.00 55.24 H new ATOM 0 HD3 PRO A 7 7.332 5.339 -1.981 1.00 55.24 H new ATOM 84 N ILE A 8 3.587 1.320 -1.939 1.00 34.33 N ATOM 85 CA ILE A 8 2.404 0.715 -2.539 1.00 32.34 C ATOM 86 C ILE A 8 1.258 0.633 -1.536 1.00 10.22 C ATOM 87 O ILE A 8 1.467 0.323 -0.363 1.00 42.42 O ATOM 88 CB ILE A 8 2.705 -0.699 -3.074 1.00 52.51 C ATOM 89 CG1 ILE A 8 3.599 -0.619 -4.312 1.00 55.15 C ATOM 90 CG2 ILE A 8 1.410 -1.429 -3.396 1.00 33.02 C ATOM 91 CD1 ILE A 8 5.077 -0.578 -3.990 1.00 11.34 C ATOM 0 H ILE A 8 3.887 0.885 -1.066 1.00 34.33 H new ATOM 0 HA ILE A 8 2.110 1.355 -3.371 1.00 32.34 H new ATOM 0 HB ILE A 8 3.234 -1.259 -2.303 1.00 52.51 H new ATOM 0 HG12 ILE A 8 3.399 -1.479 -4.951 1.00 55.15 H new ATOM 0 HG13 ILE A 8 3.335 0.271 -4.883 1.00 55.15 H new ATOM 0 HG21 ILE A 8 1.638 -2.426 -3.773 1.00 33.02 H new ATOM 0 HG22 ILE A 8 0.805 -1.512 -2.493 1.00 33.02 H new ATOM 0 HG23 ILE A 8 0.857 -0.873 -4.153 1.00 33.02 H new ATOM 0 HD11 ILE A 8 5.650 -0.522 -4.916 1.00 11.34 H new ATOM 0 HD12 ILE A 8 5.292 0.297 -3.377 1.00 11.34 H new ATOM 0 HD13 ILE A 8 5.356 -1.480 -3.445 1.00 11.34 H new ATOM 102 N CYS A 9 0.047 0.913 -2.006 1.00 50.44 N ATOM 103 CA CYS A 9 -1.133 0.870 -1.152 1.00 5.20 C ATOM 104 C CYS A 9 -2.363 0.433 -1.944 1.00 43.42 C ATOM 105 O CYS A 9 -2.489 0.736 -3.130 1.00 31.42 O ATOM 106 CB CYS A 9 -1.381 2.242 -0.520 1.00 35.24 C ATOM 107 SG CYS A 9 -0.395 2.560 0.978 1.00 62.54 S ATOM 0 H CYS A 9 -0.142 1.172 -2.974 1.00 50.44 H new ATOM 0 HA CYS A 9 -0.953 0.140 -0.363 1.00 5.20 H new ATOM 0 HB2 CYS A 9 -1.162 3.015 -1.257 1.00 35.24 H new ATOM 0 HB3 CYS A 9 -2.439 2.330 -0.271 1.00 35.24 H new ATOM 111 N HIS A 10 -3.266 -0.280 -1.278 1.00 23.24 N ATOM 112 CA HIS A 10 -4.484 -0.759 -1.918 1.00 55.41 C ATOM 113 C HIS A 10 -5.713 -0.068 -1.333 1.00 53.11 C ATOM 114 O HIS A 10 -6.735 -0.707 -1.078 1.00 31.02 O ATOM 115 CB HIS A 10 -4.611 -2.274 -1.756 1.00 22.33 C ATOM 116 CG HIS A 10 -3.548 -3.044 -2.477 1.00 72.22 C ATOM 117 ND1 HIS A 10 -3.688 -3.485 -3.776 1.00 11.22 N ATOM 118 CD2 HIS A 10 -2.322 -3.451 -2.075 1.00 5.01 C ATOM 119 CE1 HIS A 10 -2.596 -4.130 -4.140 1.00 62.34 C ATOM 120 NE2 HIS A 10 -1.750 -4.124 -3.126 1.00 41.32 N ATOM 0 H HIS A 10 -3.176 -0.538 -0.295 1.00 23.24 H new ATOM 0 HA HIS A 10 -4.424 -0.520 -2.980 1.00 55.41 H new ATOM 0 HB2 HIS A 10 -4.572 -2.522 -0.695 1.00 22.33 H new ATOM 0 HB3 HIS A 10 -5.588 -2.590 -2.122 1.00 22.33 H new ATOM 0 HD2 HIS A 10 -1.876 -3.278 -1.107 1.00 5.01 H new ATOM 0 HE1 HIS A 10 -2.423 -4.586 -5.104 1.00 62.34 H new ATOM 0 HE2 HIS A 10 -0.823 -4.550 -3.124 1.00 41.32 H new HETATM 127 N DPN A 11 -5.606 1.239 -1.121 1.00 44.24 N HETATM 128 CA DPN A 11 -6.708 2.016 -0.565 1.00 51.20 C HETATM 129 C DPN A 11 -6.765 1.871 0.953 1.00 1.13 C HETATM 130 O DPN A 11 -6.037 2.548 1.679 1.00 61.14 O HETATM 131 CB DPN A 11 -6.562 3.491 -0.943 1.00 63.51 C HETATM 132 CG DPN A 11 -7.826 4.283 -0.773 1.00 5.40 C HETATM 133 CD1 DPN A 11 -8.280 4.627 0.490 1.00 24.11 C HETATM 134 CD2 DPN A 11 -8.562 4.683 -1.877 1.00 51.32 C HETATM 135 CE1 DPN A 11 -9.443 5.355 0.651 1.00 34.51 C HETATM 136 CE2 DPN A 11 -9.727 5.410 -1.723 1.00 31.04 C HETATM 137 CZ DPN A 11 -10.168 5.747 -0.458 1.00 44.31 C HETATM 0 HZ DPN A 11 -11.086 6.321 -0.335 1.00 44.31 H new HETATM 0 HE2 DPN A 11 -10.298 5.717 -2.599 1.00 31.04 H new HETATM 0 HE1 DPN A 11 -9.788 5.620 1.651 1.00 34.51 H new HETATM 0 HD2 DPN A 11 -8.218 4.421 -2.878 1.00 51.32 H new HETATM 0 HD1 DPN A 11 -7.712 4.319 1.368 1.00 24.11 H new HETATM 0 HB3 DPN A 11 -5.778 3.938 -0.332 1.00 63.51 H new HETATM 0 HB2 DPN A 11 -6.236 3.561 -1.981 1.00 63.51 H new HETATM 0 HA DPN A 11 -7.638 1.631 -0.984 1.00 51.20 H new ATOM 147 N ARG A 12 -7.634 0.982 1.425 1.00 52.11 N ATOM 148 CA ARG A 12 -7.785 0.749 2.855 1.00 12.24 C ATOM 149 C ARG A 12 -7.610 -0.731 3.186 1.00 73.15 C ATOM 150 O ARG A 12 -8.174 -1.231 4.159 1.00 31.13 O ATOM 151 CB ARG A 12 -9.159 1.228 3.329 1.00 1.11 C ATOM 152 CG ARG A 12 -10.310 0.709 2.482 1.00 1.33 C ATOM 153 CD ARG A 12 -11.656 1.099 3.073 1.00 71.53 C ATOM 154 NE ARG A 12 -12.145 0.104 4.024 1.00 52.10 N ATOM 155 CZ ARG A 12 -13.223 0.277 4.780 1.00 5.30 C ATOM 156 NH1 ARG A 12 -13.605 -0.675 5.622 1.00 55.42 N ATOM 157 NH2 ARG A 12 -13.921 1.401 4.697 1.00 53.05 N ATOM 0 H ARG A 12 -8.243 0.412 0.838 1.00 52.11 H new ATOM 0 HA ARG A 12 -7.011 1.315 3.373 1.00 12.24 H new ATOM 0 HB2 ARG A 12 -9.308 0.913 4.362 1.00 1.11 H new ATOM 0 HB3 ARG A 12 -9.177 2.318 3.323 1.00 1.11 H new ATOM 0 HG2 ARG A 12 -10.227 1.106 1.470 1.00 1.33 H new ATOM 0 HG3 ARG A 12 -10.246 -0.376 2.405 1.00 1.33 H new ATOM 0 HD2 ARG A 12 -11.567 2.064 3.572 1.00 71.53 H new ATOM 0 HD3 ARG A 12 -12.383 1.221 2.270 1.00 71.53 H new ATOM 0 HE ARG A 12 -11.630 -0.772 4.112 1.00 52.10 H new ATOM 0 HH11 ARG A 12 -13.070 -1.541 5.689 1.00 55.42 H new ATOM 0 HH12 ARG A 12 -14.433 -0.541 6.202 1.00 55.42 H new ATOM 0 HH21 ARG A 12 -13.630 2.135 4.051 1.00 53.05 H new ATOM 0 HH22 ARG A 12 -14.749 1.532 5.279 1.00 53.05 H new ATOM 168 N TRP A 13 -6.825 -1.426 2.369 1.00 4.41 N ATOM 169 CA TRP A 13 -6.576 -2.847 2.575 1.00 74.31 C ATOM 170 C TRP A 13 -5.152 -3.084 3.062 1.00 23.43 C ATOM 171 O TRP A 13 -4.938 -3.550 4.181 1.00 25.04 O ATOM 172 CB TRP A 13 -6.821 -3.622 1.278 1.00 42.15 C ATOM 173 CG TRP A 13 -7.213 -5.050 1.504 1.00 42.11 C ATOM 174 CD1 TRP A 13 -6.470 -6.160 1.219 1.00 54.22 C ATOM 175 CD2 TRP A 13 -8.444 -5.523 2.062 1.00 2.30 C ATOM 176 NE1 TRP A 13 -7.166 -7.293 1.565 1.00 71.02 N ATOM 177 CE2 TRP A 13 -8.379 -6.929 2.087 1.00 23.14 C ATOM 178 CE3 TRP A 13 -9.596 -4.894 2.548 1.00 61.44 C ATOM 179 CZ2 TRP A 13 -9.420 -7.715 2.574 1.00 42.25 C ATOM 180 CZ3 TRP A 13 -10.628 -5.675 3.030 1.00 62.44 C ATOM 181 CH2 TRP A 13 -10.534 -7.073 3.042 1.00 4.43 C ATOM 0 H TRP A 13 -6.351 -1.028 1.558 1.00 4.41 H new ATOM 0 HA TRP A 13 -7.266 -3.205 3.339 1.00 74.31 H new ATOM 0 HB2 TRP A 13 -7.605 -3.123 0.708 1.00 42.15 H new ATOM 0 HB3 TRP A 13 -5.917 -3.593 0.670 1.00 42.15 H new ATOM 0 HD1 TRP A 13 -5.481 -6.149 0.785 1.00 54.22 H new ATOM 0 HE1 TRP A 13 -6.833 -8.250 1.451 1.00 71.02 H new ATOM 0 HE3 TRP A 13 -9.676 -3.817 2.546 1.00 61.44 H new ATOM 0 HZ2 TRP A 13 -9.351 -8.793 2.582 1.00 42.25 H new ATOM 0 HZ3 TRP A 13 -11.523 -5.200 3.404 1.00 62.44 H new ATOM 0 HH2 TRP A 13 -11.357 -7.655 3.428 1.00 4.43 H new ATOM 191 N ARG A 14 -4.180 -2.763 2.214 1.00 72.33 N ATOM 192 CA ARG A 14 -2.774 -2.943 2.559 1.00 21.34 C ATOM 193 C ARG A 14 -1.969 -1.690 2.231 1.00 61.44 C ATOM 194 O ARG A 14 -2.263 -0.988 1.263 1.00 45.34 O ATOM 195 CB ARG A 14 -2.194 -4.145 1.812 1.00 22.24 C ATOM 196 CG ARG A 14 -0.700 -4.330 2.022 1.00 30.40 C ATOM 197 CD ARG A 14 -0.288 -5.784 1.854 1.00 1.32 C ATOM 198 NE ARG A 14 1.066 -6.030 2.339 1.00 65.24 N ATOM 199 CZ ARG A 14 1.679 -7.204 2.246 1.00 21.34 C ATOM 200 NH1 ARG A 14 2.914 -7.349 2.710 1.00 32.35 N ATOM 201 NH2 ARG A 14 1.060 -8.236 1.688 1.00 24.51 N ATOM 0 H ARG A 14 -4.340 -2.377 1.283 1.00 72.33 H new ATOM 0 HA ARG A 14 -2.709 -3.125 3.632 1.00 21.34 H new ATOM 0 HB2 ARG A 14 -2.712 -5.048 2.136 1.00 22.24 H new ATOM 0 HB3 ARG A 14 -2.391 -4.029 0.746 1.00 22.24 H new ATOM 0 HG2 ARG A 14 -0.153 -3.711 1.311 1.00 30.40 H new ATOM 0 HG3 ARG A 14 -0.427 -3.987 3.020 1.00 30.40 H new ATOM 0 HD2 ARG A 14 -0.987 -6.423 2.393 1.00 1.32 H new ATOM 0 HD3 ARG A 14 -0.351 -6.059 0.801 1.00 1.32 H new ATOM 0 HE ARG A 14 1.570 -5.257 2.774 1.00 65.24 H new ATOM 0 HH11 ARG A 14 3.394 -6.558 3.139 1.00 32.35 H new ATOM 0 HH12 ARG A 14 3.383 -8.252 2.638 1.00 32.35 H new ATOM 0 HH21 ARG A 14 0.111 -8.128 1.329 1.00 24.51 H new ATOM 0 HH22 ARG A 14 1.533 -9.137 1.618 1.00 24.51 H new TER 212 ARG A 14