USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 101 hydrogens (8 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 11 SET HG : A 11 SET OG : A 11 SET CB :(short bond) USER MOD NoAdj-H: A 11 SET HB3 : A 11 SET CB : A 12 THR N :(H bumps) USER MOD NoAdj-H: A 11 SET HB2 : A 11 SET CB : A 12 THR N :(H bumps) USER MOD NoAdj-H: A 11 SET HA : A 11 SET CA : A 11 SET CB :(H bumps) USER MOD NoAdj-H: A 11 SET H2 : A 11 SET NT : A 5 GLU CD :(H bumps) USER MOD NoAdj-H: A 11 SET H2 : A 11 SET N : A 10 ILE C :(H bumps) USER MOD NoAdj-H: A 11 SET H : A 11 SET NT : A 5 GLU CD :(H bumps) USER MOD NoAdj-H: A 11 SET H : A 11 SET N : A 10 ILE C :(H bumps) USER MOD Single : A 6 SER OG : rot 18:sc= 1.14 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 29:sc= 0.0872 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 7.305 -1.672 -2.650 1.00 0.00 C HETATM 2 O ACE A 1 6.669 -0.828 -3.285 1.00 0.00 O HETATM 3 CH3 ACE A 1 8.727 -2.037 -3.060 1.00 0.00 C HETATM 0 H1 ACE A 1 9.410 -1.821 -2.238 1.00 0.00 H new HETATM 0 H2 ACE A 1 8.775 -3.099 -3.301 1.00 0.00 H new HETATM 0 H3 ACE A 1 9.015 -1.453 -3.934 1.00 0.00 H new ATOM 7 N ILE A 2 6.827 -2.321 -1.577 1.00 0.00 N ATOM 8 CA ILE A 2 5.458 -2.092 -1.028 1.00 0.00 C ATOM 9 C ILE A 2 5.471 -0.857 -0.078 1.00 0.00 C ATOM 10 O ILE A 2 6.152 -0.853 0.951 1.00 0.00 O ATOM 11 CB ILE A 2 4.793 -3.392 -0.435 1.00 0.00 C ATOM 12 CG1 ILE A 2 5.623 -4.315 0.513 1.00 0.00 C ATOM 13 CG2 ILE A 2 4.218 -4.269 -1.577 1.00 0.00 C ATOM 14 CD1 ILE A 2 5.949 -3.770 1.910 1.00 0.00 C ATOM 0 H ILE A 2 7.365 -3.017 -1.060 1.00 0.00 H new ATOM 0 HA ILE A 2 4.788 -1.845 -1.851 1.00 0.00 H new ATOM 0 HB ILE A 2 4.037 -2.961 0.222 1.00 0.00 H new ATOM 0 HG12 ILE A 2 5.079 -5.252 0.634 1.00 0.00 H new ATOM 0 HG13 ILE A 2 6.563 -4.554 0.015 1.00 0.00 H new ATOM 0 HG21 ILE A 2 3.762 -5.164 -1.154 1.00 0.00 H new ATOM 0 HG22 ILE A 2 3.466 -3.703 -2.127 1.00 0.00 H new ATOM 0 HG23 ILE A 2 5.022 -4.557 -2.254 1.00 0.00 H new ATOM 0 HD11 ILE A 2 6.528 -4.510 2.463 1.00 0.00 H new ATOM 0 HD12 ILE A 2 6.529 -2.852 1.816 1.00 0.00 H new ATOM 0 HD13 ILE A 2 5.022 -3.561 2.444 1.00 0.00 H new ATOM 26 N TRP A 3 4.726 0.204 -0.449 1.00 0.00 N ATOM 27 CA TRP A 3 4.673 1.471 0.328 1.00 0.00 C ATOM 28 C TRP A 3 3.204 1.982 0.382 1.00 0.00 C ATOM 29 O TRP A 3 2.623 2.343 -0.647 1.00 0.00 O ATOM 30 CB TRP A 3 5.601 2.556 -0.295 1.00 0.00 C ATOM 31 CG TRP A 3 7.092 2.200 -0.456 1.00 0.00 C ATOM 32 CD1 TRP A 3 7.945 1.744 0.572 1.00 0.00 C ATOM 33 CD2 TRP A 3 7.850 2.136 -1.615 1.00 0.00 C ATOM 34 NE1 TRP A 3 9.220 1.402 0.088 1.00 0.00 N ATOM 35 CE2 TRP A 3 9.138 1.648 -1.272 1.00 0.00 C ATOM 36 CE3 TRP A 3 7.529 2.408 -2.970 1.00 0.00 C ATOM 37 CZ2 TRP A 3 10.108 1.430 -2.279 1.00 0.00 C ATOM 38 CZ3 TRP A 3 8.502 2.190 -3.945 1.00 0.00 C ATOM 39 CH2 TRP A 3 9.772 1.709 -3.605 1.00 0.00 C ATOM 0 H TRP A 3 4.146 0.213 -1.288 1.00 0.00 H new ATOM 0 HA TRP A 3 5.029 1.274 1.339 1.00 0.00 H new ATOM 0 HB2 TRP A 3 5.207 2.813 -1.278 1.00 0.00 H new ATOM 0 HB3 TRP A 3 5.532 3.453 0.320 1.00 0.00 H new ATOM 0 HD1 TRP A 3 7.653 1.667 1.609 1.00 0.00 H new ATOM 0 HE1 TRP A 3 10.020 1.053 0.616 1.00 0.00 H new ATOM 0 HE3 TRP A 3 6.551 2.777 -3.241 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 11.089 1.055 -2.027 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 8.272 2.396 -4.980 1.00 0.00 H new ATOM 0 HH2 TRP A 3 10.505 1.551 -4.382 1.00 0.00 H new ATOM 50 N GLY A 4 2.624 2.011 1.592 1.00 0.00 N ATOM 51 CA GLY A 4 1.235 2.484 1.826 1.00 0.00 C ATOM 52 C GLY A 4 0.285 1.403 2.384 1.00 0.00 C ATOM 53 O GLY A 4 -0.698 1.082 1.710 1.00 0.00 O ATOM 0 H GLY A 4 3.099 1.708 2.442 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.261 3.323 2.521 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.828 2.860 0.887 1.00 0.00 H new ATOM 57 N GLU A 5 0.543 0.863 3.597 1.00 0.00 N ATOM 58 CA GLU A 5 -0.313 -0.191 4.208 1.00 0.00 C ATOM 59 C GLU A 5 -0.952 0.300 5.530 1.00 0.00 C ATOM 60 O GLU A 5 -0.246 0.544 6.515 1.00 0.00 O ATOM 61 CB GLU A 5 0.507 -1.494 4.476 1.00 0.00 C ATOM 62 CG GLU A 5 0.210 -2.651 3.500 1.00 0.00 C ATOM 63 CD GLU A 5 1.040 -2.634 2.201 1.00 0.00 C ATOM 64 OE1 GLU A 5 2.065 -3.313 2.112 1.00 0.00 O ATOM 0 H GLU A 5 1.337 1.137 4.176 1.00 0.00 H new ATOM 0 HA GLU A 5 -1.108 -0.412 3.496 1.00 0.00 H new ATOM 0 HB2 GLU A 5 1.569 -1.256 4.424 1.00 0.00 H new ATOM 0 HB3 GLU A 5 0.305 -1.832 5.492 1.00 0.00 H new ATOM 0 HG2 GLU A 5 0.387 -3.595 4.015 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -0.848 -2.624 3.238 1.00 0.00 H new ATOM 71 N SER A 6 -2.291 0.421 5.539 1.00 0.00 N ATOM 72 CA SER A 6 -3.061 0.818 6.744 1.00 0.00 C ATOM 73 C SER A 6 -4.550 0.438 6.506 1.00 0.00 C ATOM 74 O SER A 6 -5.333 1.244 5.988 1.00 0.00 O ATOM 75 CB SER A 6 -2.910 2.317 7.127 1.00 0.00 C ATOM 76 OG SER A 6 -1.626 2.594 7.675 1.00 0.00 O ATOM 0 H SER A 6 -2.873 0.249 4.719 1.00 0.00 H new ATOM 0 HA SER A 6 -2.654 0.279 7.600 1.00 0.00 H new ATOM 0 HB2 SER A 6 -3.070 2.936 6.244 1.00 0.00 H new ATOM 0 HB3 SER A 6 -3.680 2.587 7.850 1.00 0.00 H new ATOM 0 HG SER A 6 -1.009 1.869 7.445 1.00 0.00 H new ATOM 82 N GLY A 7 -4.937 -0.801 6.874 1.00 0.00 N ATOM 83 CA GLY A 7 -6.328 -1.292 6.696 1.00 0.00 C ATOM 84 C GLY A 7 -6.570 -1.901 5.301 1.00 0.00 C ATOM 85 O GLY A 7 -6.577 -3.125 5.143 1.00 0.00 O ATOM 0 H GLY A 7 -4.308 -1.484 7.297 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.545 -2.041 7.458 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.023 -0.467 6.853 1.00 0.00 H new ATOM 89 N LYS A 8 -6.774 -1.024 4.303 1.00 0.00 N ATOM 90 CA LYS A 8 -6.992 -1.428 2.890 1.00 0.00 C ATOM 91 C LYS A 8 -5.619 -1.768 2.232 1.00 0.00 C ATOM 92 O LYS A 8 -4.652 -1.006 2.361 1.00 0.00 O ATOM 93 CB LYS A 8 -7.726 -0.268 2.161 1.00 0.00 C ATOM 94 CG LYS A 8 -8.202 -0.596 0.726 1.00 0.00 C ATOM 95 CD LYS A 8 -8.903 0.598 0.041 1.00 0.00 C ATOM 96 CE LYS A 8 -9.330 0.350 -1.419 1.00 0.00 C ATOM 97 NZ LYS A 8 -10.467 -0.589 -1.536 1.00 0.00 N ATOM 0 H LYS A 8 -6.794 -0.014 4.446 1.00 0.00 H new ATOM 0 HA LYS A 8 -7.612 -2.322 2.823 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -8.590 0.026 2.756 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -7.060 0.594 2.119 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -7.346 -0.902 0.125 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -8.887 -1.443 0.760 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -9.786 0.864 0.622 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -8.233 1.457 0.067 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -9.602 1.300 -1.879 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -8.481 -0.044 -1.978 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -10.710 -0.717 -2.539 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -10.203 -1.507 -1.124 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -11.289 -0.204 -1.028 1.00 0.00 H new ATOM 111 N LEU A 9 -5.555 -2.904 1.510 1.00 0.00 N ATOM 112 CA LEU A 9 -4.306 -3.360 0.838 1.00 0.00 C ATOM 113 C LEU A 9 -4.085 -2.641 -0.533 1.00 0.00 C ATOM 114 O LEU A 9 -4.427 -3.153 -1.603 1.00 0.00 O ATOM 115 CB LEU A 9 -4.349 -4.918 0.737 1.00 0.00 C ATOM 116 CG LEU A 9 -3.062 -5.641 0.218 1.00 0.00 C ATOM 117 CD1 LEU A 9 -2.198 -6.250 1.346 1.00 0.00 C ATOM 118 CD2 LEU A 9 -3.412 -6.749 -0.796 1.00 0.00 C ATOM 0 H LEU A 9 -6.350 -3.528 1.373 1.00 0.00 H new ATOM 0 HA LEU A 9 -3.433 -3.081 1.429 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -4.582 -5.313 1.726 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -5.176 -5.190 0.081 1.00 0.00 H new ATOM 0 HG LEU A 9 -2.474 -4.861 -0.266 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -1.323 -6.735 0.913 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -1.876 -5.460 2.025 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -2.785 -6.985 1.897 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -2.497 -7.232 -1.138 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -4.056 -7.488 -0.320 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -3.931 -6.311 -1.649 1.00 0.00 H new ATOM 130 N ILE A 10 -3.506 -1.433 -0.455 1.00 0.00 N ATOM 131 CA ILE A 10 -3.164 -0.578 -1.628 1.00 0.00 C ATOM 132 C ILE A 10 -1.712 -0.039 -1.381 1.00 0.00 C ATOM 133 O ILE A 10 -1.475 1.170 -1.291 1.00 0.00 O ATOM 134 CB ILE A 10 -4.268 0.505 -1.938 1.00 0.00 C ATOM 135 CG1 ILE A 10 -4.924 1.293 -0.756 1.00 0.00 C ATOM 136 CG2 ILE A 10 -5.400 -0.108 -2.800 1.00 0.00 C ATOM 137 CD1 ILE A 10 -4.045 2.329 -0.041 1.00 0.00 C ATOM 0 H ILE A 10 -3.253 -1.005 0.436 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.160 -1.147 -2.558 1.00 0.00 H new ATOM 0 HB ILE A 10 -3.679 1.262 -2.456 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -5.808 1.804 -1.138 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -5.268 0.571 -0.016 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -6.154 0.652 -3.005 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -4.985 -0.471 -3.741 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -5.859 -0.938 -2.262 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -4.617 2.804 0.756 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -3.172 1.834 0.384 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.721 3.086 -0.755 1.00 0.00 H new HETATM 149 N SET A 11 -0.722 -0.959 -1.333 1.00 0.00 N HETATM 150 CA SET A 11 0.701 -0.625 -1.046 1.00 0.00 C HETATM 151 CB SET A 11 1.548 -0.456 -2.350 1.00 0.00 C HETATM 152 OG SET A 11 2.441 -1.266 -2.620 1.00 0.00 O HETATM 153 NT SET A 11 0.586 -1.852 1.214 1.00 0.00 N HETATM 154 C SET A 11 1.287 -1.709 -0.086 1.00 0.00 C HETATM 0 HA SET A 11 0.747 0.346 -0.553 1.00 0.00 H new ATOM 160 N THR A 12 1.296 0.601 -3.157 1.00 0.00 N ATOM 161 CA THR A 12 2.056 0.861 -4.414 1.00 0.00 C ATOM 162 C THR A 12 3.175 1.897 -4.082 1.00 0.00 C ATOM 163 O THR A 12 4.297 1.480 -3.781 1.00 0.00 O ATOM 164 CB THR A 12 1.075 1.201 -5.583 1.00 0.00 C ATOM 165 OG1 THR A 12 0.139 0.141 -5.762 1.00 0.00 O ATOM 166 CG2 THR A 12 1.766 1.410 -6.942 1.00 0.00 C ATOM 0 HA THR A 12 2.577 -0.017 -4.796 1.00 0.00 H new ATOM 0 HB THR A 12 0.599 2.136 -5.287 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.006 -0.315 -4.907 1.00 0.00 H new ATOM 0 HG21 THR A 12 1.017 1.642 -7.699 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.474 2.236 -6.867 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.297 0.501 -7.224 1.00 0.00 H new ATOM 174 N THR A 13 2.885 3.215 -4.128 1.00 0.00 N ATOM 175 CA THR A 13 3.874 4.283 -3.821 1.00 0.00 C ATOM 176 C THR A 13 3.114 5.389 -3.034 1.00 0.00 C ATOM 177 O THR A 13 2.499 6.283 -3.628 1.00 0.00 O ATOM 178 CB THR A 13 4.590 4.775 -5.118 1.00 0.00 C ATOM 179 OG1 THR A 13 5.268 3.688 -5.743 1.00 0.00 O ATOM 180 CG2 THR A 13 5.648 5.862 -4.875 1.00 0.00 C ATOM 0 H THR A 13 1.963 3.573 -4.378 1.00 0.00 H new ATOM 0 HA THR A 13 4.691 3.921 -3.196 1.00 0.00 H new ATOM 0 HB THR A 13 3.796 5.192 -5.738 1.00 0.00 H new ATOM 0 HG1 THR A 13 5.713 4.005 -6.557 1.00 0.00 H new ATOM 0 HG21 THR A 13 6.099 6.150 -5.825 1.00 0.00 H new ATOM 0 HG22 THR A 13 5.177 6.733 -4.418 1.00 0.00 H new ATOM 0 HG23 THR A 13 6.420 5.476 -4.209 1.00 0.00 H new ATOM 188 N ALA A 14 3.159 5.307 -1.691 1.00 0.00 N ATOM 189 CA ALA A 14 2.491 6.278 -0.792 1.00 0.00 C ATOM 190 C ALA A 14 3.238 6.284 0.558 1.00 0.00 C ATOM 191 O ALA A 14 3.278 5.326 1.332 1.00 0.00 O ATOM 192 CB ALA A 14 0.999 5.934 -0.610 1.00 0.00 C ATOM 193 OXT ALA A 14 3.860 7.482 0.801 1.00 0.00 O ATOM 0 H ALA A 14 3.658 4.568 -1.195 1.00 0.00 H new ATOM 0 HA ALA A 14 2.528 7.274 -1.232 1.00 0.00 H new ATOM 0 HB1 ALA A 14 0.536 6.664 0.054 1.00 0.00 H new ATOM 0 HB2 ALA A 14 0.500 5.957 -1.579 1.00 0.00 H new ATOM 0 HB3 ALA A 14 0.905 4.938 -0.177 1.00 0.00 H new TER 200 ALA A 14