USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 87 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 6 B3S H2 : A 6 B3S N : A 5 CYS C :(H bumps) USER MOD Single : A 6 B3S OD : rot 180:sc= -2.05 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0297 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 0.315 10.838 -0.632 1.00 0.00 C HETATM 2 O ACE A 1 -0.536 10.012 -0.304 1.00 0.00 O HETATM 3 CH3 ACE A 1 1.560 11.002 0.171 1.00 0.00 C HETATM 0 H1 ACE A 1 2.427 10.794 -0.456 1.00 0.00 H new HETATM 0 H2 ACE A 1 1.619 12.024 0.545 1.00 0.00 H new HETATM 0 H3 ACE A 1 1.545 10.308 1.011 1.00 0.00 H new ATOM 7 N ILE A 2 0.221 11.632 -1.688 1.00 0.00 N ATOM 8 CA ILE A 2 -0.939 11.582 -2.562 1.00 0.00 C ATOM 9 C ILE A 2 -0.474 11.601 -4.020 1.00 0.00 C ATOM 10 O ILE A 2 -0.979 12.382 -4.825 1.00 0.00 O ATOM 11 CB ILE A 2 -1.922 12.702 -2.214 1.00 0.00 C ATOM 12 CG1 ILE A 2 -1.249 14.072 -2.313 1.00 0.00 C ATOM 13 CG2 ILE A 2 -2.553 12.471 -0.840 1.00 0.00 C ATOM 14 CD1 ILE A 2 -1.444 14.681 -3.703 1.00 0.00 C ATOM 0 H ILE A 2 0.929 12.314 -1.959 1.00 0.00 H new ATOM 0 HA ILE A 2 -1.488 10.652 -2.414 1.00 0.00 H new ATOM 0 HB ILE A 2 -2.730 12.687 -2.945 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -1.664 14.740 -1.558 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -0.184 13.974 -2.101 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -3.247 13.281 -0.618 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -3.090 11.523 -0.841 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -1.772 12.444 -0.081 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -0.956 15.655 -3.745 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -1.007 14.022 -4.453 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -2.509 14.800 -3.902 1.00 0.00 H new ATOM 25 N TRP A 3 0.481 10.732 -4.315 1.00 0.00 N ATOM 26 CA TRP A 3 1.018 10.640 -5.662 1.00 0.00 C ATOM 27 C TRP A 3 1.398 9.180 -5.920 1.00 0.00 C ATOM 28 O TRP A 3 2.083 8.559 -5.108 1.00 0.00 O ATOM 29 CB TRP A 3 2.191 11.604 -5.851 1.00 0.00 C ATOM 30 CG TRP A 3 2.647 11.751 -7.304 1.00 0.00 C ATOM 31 CD1 TRP A 3 1.984 12.310 -8.324 1.00 0.00 C ATOM 32 CD2 TRP A 3 3.903 11.306 -7.860 1.00 0.00 C ATOM 33 NE1 TRP A 3 2.716 12.260 -9.494 1.00 0.00 N ATOM 34 CE2 TRP A 3 3.920 11.630 -9.202 1.00 0.00 C ATOM 35 CE3 TRP A 3 4.988 10.653 -7.250 1.00 0.00 C ATOM 36 CZ2 TRP A 3 4.998 11.338 -10.047 1.00 0.00 C ATOM 37 CZ3 TRP A 3 6.057 10.369 -8.108 1.00 0.00 C ATOM 38 CH2 TRP A 3 6.090 10.687 -9.460 1.00 0.00 C ATOM 0 H TRP A 3 0.897 10.085 -3.645 1.00 0.00 H new ATOM 0 HA TRP A 3 0.271 10.941 -6.397 1.00 0.00 H new ATOM 0 HB2 TRP A 3 1.907 12.585 -5.469 1.00 0.00 H new ATOM 0 HB3 TRP A 3 3.032 11.259 -5.250 1.00 0.00 H new ATOM 0 HD1 TRP A 3 0.999 12.746 -8.242 1.00 0.00 H new ATOM 0 HE1 TRP A 3 2.427 12.619 -10.404 1.00 0.00 H new ATOM 0 HE3 TRP A 3 4.996 10.391 -6.202 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 4.988 11.601 -11.095 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 6.917 9.867 -7.689 1.00 0.00 H new ATOM 0 HH2 TRP A 3 6.954 10.433 -10.056 1.00 0.00 H new ATOM 48 N GLY A 4 0.936 8.674 -7.054 1.00 0.00 N ATOM 49 CA GLY A 4 1.217 7.299 -7.429 1.00 0.00 C ATOM 50 C GLY A 4 0.379 6.321 -6.603 1.00 0.00 C ATOM 51 O GLY A 4 -0.382 5.528 -7.156 1.00 0.00 O ATOM 0 H GLY A 4 0.369 9.192 -7.725 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.007 7.158 -8.489 1.00 0.00 H new ATOM 0 HA3 GLY A 4 2.276 7.088 -7.283 1.00 0.00 H new ATOM 55 N CYS A 5 0.544 6.411 -5.291 1.00 0.00 N ATOM 56 CA CYS A 5 -0.188 5.544 -4.384 1.00 0.00 C ATOM 57 C CYS A 5 -1.050 6.421 -3.474 1.00 0.00 C ATOM 58 O CYS A 5 -0.895 7.640 -3.400 1.00 0.00 O ATOM 59 CB CYS A 5 0.752 4.641 -3.582 1.00 0.00 C ATOM 60 SG CYS A 5 0.079 2.984 -3.195 1.00 0.00 S ATOM 0 H CYS A 5 1.174 7.071 -4.835 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.829 4.873 -4.956 1.00 0.00 H new ATOM 0 HB2 CYS A 5 1.680 4.519 -4.140 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.005 5.142 -2.648 1.00 0.00 H new HETATM 64 N B3S A 6 -1.979 5.764 -2.770 1.00 0.00 N HETATM 65 OD B3S A 6 -2.846 4.378 -0.257 1.00 0.00 O HETATM 66 CG B3S A 6 -3.635 5.338 -0.966 1.00 0.00 C HETATM 67 CB B3S A 6 -2.774 6.400 -1.691 1.00 0.00 C HETATM 68 CA B3S A 6 -1.833 7.129 -0.699 1.00 0.00 C HETATM 69 C B3S A 6 -0.840 6.238 0.053 1.00 0.00 C HETATM 70 O B3S A 6 -0.498 6.570 1.188 1.00 0.00 O HETATM 0 HG3 B3S A 6 -4.308 5.836 -0.268 1.00 0.00 H new HETATM 0 HG2 B3S A 6 -4.259 4.822 -1.696 1.00 0.00 H new HETATM 0 HD B3S A 6 -3.436 3.732 0.184 1.00 0.00 H new HETATM 0 HB B3S A 6 -3.446 7.138 -2.128 1.00 0.00 H new HETATM 0 HA2 B3S A 6 -1.271 7.884 -1.249 1.00 0.00 H new HETATM 0 HA1 B3S A 6 -2.445 7.657 0.032 1.00 0.00 H new HETATM 0 H B3S A 6 -2.055 4.761 -2.936 1.00 0.00 H new ATOM 77 N GLY A 7 -0.395 5.164 -0.580 1.00 0.00 N ATOM 78 CA GLY A 7 0.563 4.267 0.047 1.00 0.00 C ATOM 79 C GLY A 7 1.956 4.442 -0.562 1.00 0.00 C ATOM 80 O GLY A 7 2.431 3.576 -1.294 1.00 0.00 O ATOM 0 H GLY A 7 -0.679 4.893 -1.521 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.603 4.463 1.118 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.235 3.235 -0.076 1.00 0.00 H new ATOM 84 N LYS A 8 2.572 5.568 -0.235 1.00 0.00 N ATOM 85 CA LYS A 8 3.901 5.867 -0.741 1.00 0.00 C ATOM 86 C LYS A 8 4.938 5.082 0.066 1.00 0.00 C ATOM 87 O LYS A 8 5.772 5.672 0.751 1.00 0.00 O ATOM 88 CB LYS A 8 4.144 7.378 -0.749 1.00 0.00 C ATOM 89 CG LYS A 8 3.742 8.006 0.587 1.00 0.00 C ATOM 90 CD LYS A 8 4.433 9.355 0.789 1.00 0.00 C ATOM 91 CE LYS A 8 4.267 9.846 2.229 1.00 0.00 C ATOM 92 NZ LYS A 8 5.521 9.651 2.990 1.00 0.00 N ATOM 0 H LYS A 8 2.176 6.284 0.374 1.00 0.00 H new ATOM 0 HA LYS A 8 3.994 5.547 -1.779 1.00 0.00 H new ATOM 0 HB2 LYS A 8 5.197 7.579 -0.947 1.00 0.00 H new ATOM 0 HB3 LYS A 8 3.574 7.837 -1.557 1.00 0.00 H new ATOM 0 HG2 LYS A 8 2.661 8.139 0.620 1.00 0.00 H new ATOM 0 HG3 LYS A 8 4.005 7.333 1.403 1.00 0.00 H new ATOM 0 HD2 LYS A 8 5.493 9.264 0.552 1.00 0.00 H new ATOM 0 HD3 LYS A 8 4.014 10.089 0.100 1.00 0.00 H new ATOM 0 HE2 LYS A 8 3.994 10.901 2.231 1.00 0.00 H new ATOM 0 HE3 LYS A 8 3.453 9.305 2.712 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 5.392 9.989 3.965 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 5.765 8.640 3.004 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 6.289 10.186 2.537 1.00 0.00 H new ATOM 101 N LEU A 9 4.851 3.765 -0.043 1.00 0.00 N ATOM 102 CA LEU A 9 5.770 2.893 0.668 1.00 0.00 C ATOM 103 C LEU A 9 5.687 1.483 0.081 1.00 0.00 C ATOM 104 O LEU A 9 6.709 0.834 -0.133 1.00 0.00 O ATOM 105 CB LEU A 9 5.506 2.949 2.174 1.00 0.00 C ATOM 106 CG LEU A 9 6.443 2.118 3.051 1.00 0.00 C ATOM 107 CD1 LEU A 9 7.665 2.936 3.476 1.00 0.00 C ATOM 108 CD2 LEU A 9 5.699 1.535 4.253 1.00 0.00 C ATOM 0 H LEU A 9 4.158 3.280 -0.613 1.00 0.00 H new ATOM 0 HA LEU A 9 6.797 3.234 0.535 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.568 3.989 2.495 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.483 2.619 2.356 1.00 0.00 H new ATOM 0 HG LEU A 9 6.806 1.277 2.460 1.00 0.00 H new ATOM 0 HD11 LEU A 9 8.315 2.322 4.099 1.00 0.00 H new ATOM 0 HD12 LEU A 9 8.211 3.261 2.590 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.340 3.809 4.042 1.00 0.00 H new ATOM 0 HD21 LEU A 9 6.390 0.949 4.859 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.287 2.346 4.854 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.889 0.894 3.904 1.00 0.00 H new ATOM 119 N ILE A 10 4.458 1.050 -0.162 1.00 0.00 N ATOM 120 CA ILE A 10 4.227 -0.272 -0.720 1.00 0.00 C ATOM 121 C ILE A 10 2.935 -0.255 -1.541 1.00 0.00 C ATOM 122 O ILE A 10 1.850 -0.469 -1.001 1.00 0.00 O ATOM 123 CB ILE A 10 4.241 -1.330 0.385 1.00 0.00 C ATOM 124 CG1 ILE A 10 5.673 -1.719 0.754 1.00 0.00 C ATOM 125 CG2 ILE A 10 3.400 -2.545 -0.009 1.00 0.00 C ATOM 126 CD1 ILE A 10 6.435 -2.231 -0.471 1.00 0.00 C ATOM 0 H ILE A 10 3.612 1.591 0.017 1.00 0.00 H new ATOM 0 HA ILE A 10 5.034 -0.545 -1.400 1.00 0.00 H new ATOM 0 HB ILE A 10 3.785 -0.899 1.276 1.00 0.00 H new ATOM 0 HG12 ILE A 10 6.191 -0.857 1.175 1.00 0.00 H new ATOM 0 HG13 ILE A 10 5.657 -2.489 1.525 1.00 0.00 H new ATOM 0 HG21 ILE A 10 3.427 -3.282 0.794 1.00 0.00 H new ATOM 0 HG22 ILE A 10 2.370 -2.234 -0.182 1.00 0.00 H new ATOM 0 HG23 ILE A 10 3.803 -2.987 -0.920 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.451 -2.501 -0.181 1.00 0.00 H new ATOM 0 HD12 ILE A 10 5.928 -3.107 -0.875 1.00 0.00 H new ATOM 0 HD13 ILE A 10 6.470 -1.450 -1.230 1.00 0.00 H new ATOM 137 N CYS A 11 3.095 -0.001 -2.831 1.00 0.00 N ATOM 138 CA CYS A 11 1.955 0.046 -3.731 1.00 0.00 C ATOM 139 C CYS A 11 1.888 -1.281 -4.491 1.00 0.00 C ATOM 140 O CYS A 11 1.411 -1.329 -5.624 1.00 0.00 O ATOM 141 CB CYS A 11 2.032 1.243 -4.680 1.00 0.00 C ATOM 142 SG CYS A 11 0.425 2.041 -5.040 1.00 0.00 S ATOM 0 H CYS A 11 3.997 0.174 -3.275 1.00 0.00 H new ATOM 0 HA CYS A 11 1.039 0.181 -3.155 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.703 1.987 -4.250 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.478 0.916 -5.619 1.00 0.00 H new ATOM 146 N THR A 12 2.373 -2.326 -3.836 1.00 0.00 N ATOM 147 CA THR A 12 2.375 -3.649 -4.436 1.00 0.00 C ATOM 148 C THR A 12 2.634 -4.717 -3.371 1.00 0.00 C ATOM 149 O THR A 12 3.232 -4.433 -2.335 1.00 0.00 O ATOM 150 CB THR A 12 3.407 -3.656 -5.566 1.00 0.00 C ATOM 151 OG1 THR A 12 2.868 -4.562 -6.523 1.00 0.00 O ATOM 152 CG2 THR A 12 4.730 -4.299 -5.147 1.00 0.00 C ATOM 0 H THR A 12 2.767 -2.283 -2.896 1.00 0.00 H new ATOM 0 HA THR A 12 1.402 -3.890 -4.864 1.00 0.00 H new ATOM 0 HB THR A 12 3.590 -2.634 -5.897 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.474 -4.625 -7.291 1.00 0.00 H new ATOM 0 HG21 THR A 12 5.426 -4.278 -5.985 1.00 0.00 H new ATOM 0 HG22 THR A 12 5.154 -3.746 -4.309 1.00 0.00 H new ATOM 0 HG23 THR A 12 4.554 -5.332 -4.848 1.00 0.00 H new ATOM 160 N THR A 13 2.170 -5.924 -3.663 1.00 0.00 N ATOM 161 CA THR A 13 2.343 -7.035 -2.744 1.00 0.00 C ATOM 162 C THR A 13 2.119 -8.364 -3.467 1.00 0.00 C ATOM 163 O THR A 13 3.075 -9.025 -3.871 1.00 0.00 O ATOM 164 CB THR A 13 1.398 -6.821 -1.560 1.00 0.00 C ATOM 165 OG1 THR A 13 0.263 -6.178 -2.133 1.00 0.00 O ATOM 166 CG2 THR A 13 1.938 -5.799 -0.557 1.00 0.00 C ATOM 0 H THR A 13 1.674 -6.156 -4.524 1.00 0.00 H new ATOM 0 HA THR A 13 3.363 -7.077 -2.361 1.00 0.00 H new ATOM 0 HB THR A 13 1.229 -7.772 -1.054 1.00 0.00 H new ATOM 0 HG1 THR A 13 -0.402 -6.004 -1.434 1.00 0.00 H new ATOM 0 HG21 THR A 13 1.229 -5.685 0.263 1.00 0.00 H new ATOM 0 HG22 THR A 13 2.894 -6.145 -0.165 1.00 0.00 H new ATOM 0 HG23 THR A 13 2.075 -4.839 -1.054 1.00 0.00 H new ATOM 174 N ALA A 14 0.851 -8.719 -3.607 1.00 0.00 N ATOM 175 CA ALA A 14 0.488 -9.959 -4.274 1.00 0.00 C ATOM 176 C ALA A 14 0.291 -9.689 -5.767 1.00 0.00 C ATOM 177 O ALA A 14 -0.753 -10.018 -6.328 1.00 0.00 O ATOM 178 CB ALA A 14 -0.761 -10.546 -3.617 1.00 0.00 C ATOM 0 H ALA A 14 0.061 -8.170 -3.270 1.00 0.00 H new ATOM 0 HA ALA A 14 1.284 -10.697 -4.174 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.033 -11.475 -4.117 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -0.559 -10.746 -2.565 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -1.584 -9.836 -3.700 1.00 0.00 H new TER 184 ALA A 14