USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=4 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 11 SET C :(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 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 149:sc= 0.137 (180deg=0.0218) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 3.206 0.100 8.582 1.00 0.00 C HETATM 2 O ACE A 1 3.730 -0.641 7.748 1.00 0.00 O HETATM 3 CH3 ACE A 1 3.977 1.283 9.156 1.00 0.00 C HETATM 0 H1 ACE A 1 3.447 2.208 8.928 1.00 0.00 H new HETATM 0 H2 ACE A 1 4.064 1.171 10.237 1.00 0.00 H new HETATM 0 H3 ACE A 1 4.973 1.317 8.714 1.00 0.00 H new ATOM 7 N ILE A 2 1.957 -0.061 9.047 1.00 0.00 N ATOM 8 CA ILE A 2 1.051 -1.156 8.594 1.00 0.00 C ATOM 9 C ILE A 2 0.345 -0.743 7.268 1.00 0.00 C ATOM 10 O ILE A 2 -0.223 0.347 7.150 1.00 0.00 O ATOM 11 CB ILE A 2 0.086 -1.688 9.719 1.00 0.00 C ATOM 12 CG1 ILE A 2 -0.724 -0.661 10.573 1.00 0.00 C ATOM 13 CG2 ILE A 2 0.853 -2.624 10.688 1.00 0.00 C ATOM 14 CD1 ILE A 2 -1.836 0.117 9.855 1.00 0.00 C ATOM 0 H ILE A 2 1.538 0.555 9.744 1.00 0.00 H new ATOM 0 HA ILE A 2 1.659 -2.033 8.373 1.00 0.00 H new ATOM 0 HB ILE A 2 -0.676 -2.195 9.127 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -1.171 -1.195 11.411 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -0.022 0.060 10.992 1.00 0.00 H new ATOM 0 HG21 ILE A 2 0.173 -2.984 11.460 1.00 0.00 H new ATOM 0 HG22 ILE A 2 1.254 -3.472 10.133 1.00 0.00 H new ATOM 0 HG23 ILE A 2 1.672 -2.075 11.153 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -2.319 0.795 10.559 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -1.406 0.692 9.035 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -2.573 -0.582 9.461 1.00 0.00 H new ATOM 26 N TRP A 3 0.416 -1.633 6.262 1.00 0.00 N ATOM 27 CA TRP A 3 -0.164 -1.390 4.917 1.00 0.00 C ATOM 28 C TRP A 3 -0.833 -2.699 4.420 1.00 0.00 C ATOM 29 O TRP A 3 -0.164 -3.724 4.240 1.00 0.00 O ATOM 30 CB TRP A 3 0.918 -0.925 3.896 1.00 0.00 C ATOM 31 CG TRP A 3 1.728 0.329 4.271 1.00 0.00 C ATOM 32 CD1 TRP A 3 1.197 1.598 4.578 1.00 0.00 C ATOM 33 CD2 TRP A 3 3.091 0.438 4.488 1.00 0.00 C ATOM 34 NE1 TRP A 3 2.196 2.506 4.973 1.00 0.00 N ATOM 35 CE2 TRP A 3 3.363 1.765 4.910 1.00 0.00 C ATOM 36 CE3 TRP A 3 4.142 -0.509 4.379 1.00 0.00 C ATOM 37 CZ2 TRP A 3 4.686 2.153 5.224 1.00 0.00 C ATOM 38 CZ3 TRP A 3 5.440 -0.101 4.690 1.00 0.00 C ATOM 39 CH2 TRP A 3 5.708 1.209 5.106 1.00 0.00 C ATOM 0 H TRP A 3 0.874 -2.540 6.352 1.00 0.00 H new ATOM 0 HA TRP A 3 -0.901 -0.591 4.995 1.00 0.00 H new ATOM 0 HB2 TRP A 3 1.616 -1.748 3.742 1.00 0.00 H new ATOM 0 HB3 TRP A 3 0.427 -0.740 2.940 1.00 0.00 H new ATOM 0 HD1 TRP A 3 0.147 1.844 4.517 1.00 0.00 H new ATOM 0 HE1 TRP A 3 2.086 3.483 5.243 1.00 0.00 H new ATOM 0 HE3 TRP A 3 3.942 -1.522 4.063 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 4.902 3.160 5.549 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 6.252 -0.808 4.608 1.00 0.00 H new ATOM 0 HH2 TRP A 3 6.723 1.494 5.340 1.00 0.00 H new ATOM 50 N GLY A 4 -2.153 -2.648 4.180 1.00 0.00 N ATOM 51 CA GLY A 4 -2.930 -3.810 3.685 1.00 0.00 C ATOM 52 C GLY A 4 -2.757 -4.004 2.159 1.00 0.00 C ATOM 53 O GLY A 4 -3.532 -3.416 1.397 1.00 0.00 O ATOM 0 H GLY A 4 -2.715 -1.808 4.321 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -2.608 -4.712 4.206 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -3.986 -3.668 3.917 1.00 0.00 H new ATOM 57 N GLU A 5 -1.767 -4.812 1.707 1.00 0.00 N ATOM 58 CA GLU A 5 -1.517 -5.027 0.256 1.00 0.00 C ATOM 59 C GLU A 5 -2.498 -6.042 -0.391 1.00 0.00 C ATOM 60 O GLU A 5 -2.410 -7.254 -0.166 1.00 0.00 O ATOM 61 CB GLU A 5 -0.028 -5.431 -0.007 1.00 0.00 C ATOM 62 CG GLU A 5 0.785 -4.387 -0.806 1.00 0.00 C ATOM 63 CD GLU A 5 1.221 -3.145 0.003 1.00 0.00 C ATOM 64 OE1 GLU A 5 0.443 -2.603 0.794 1.00 0.00 O ATOM 0 H GLU A 5 -1.131 -5.323 2.319 1.00 0.00 H new ATOM 0 HA GLU A 5 -1.706 -4.070 -0.231 1.00 0.00 H new ATOM 0 HB2 GLU A 5 0.464 -5.601 0.951 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -0.011 -6.378 -0.547 1.00 0.00 H new ATOM 0 HG2 GLU A 5 1.675 -4.871 -1.208 1.00 0.00 H new ATOM 0 HG3 GLU A 5 0.189 -4.057 -1.657 1.00 0.00 H new ATOM 71 N SER A 6 -3.429 -5.510 -1.198 1.00 0.00 N ATOM 72 CA SER A 6 -4.426 -6.316 -1.937 1.00 0.00 C ATOM 73 C SER A 6 -4.942 -5.408 -3.085 1.00 0.00 C ATOM 74 O SER A 6 -5.844 -4.587 -2.883 1.00 0.00 O ATOM 75 CB SER A 6 -5.558 -6.841 -1.016 1.00 0.00 C ATOM 76 OG SER A 6 -6.451 -7.682 -1.739 1.00 0.00 O ATOM 0 H SER A 6 -3.516 -4.507 -1.360 1.00 0.00 H new ATOM 0 HA SER A 6 -3.980 -7.224 -2.343 1.00 0.00 H new ATOM 0 HB2 SER A 6 -5.127 -7.394 -0.181 1.00 0.00 H new ATOM 0 HB3 SER A 6 -6.107 -6.000 -0.592 1.00 0.00 H new ATOM 0 HG SER A 6 -7.156 -8.003 -1.139 1.00 0.00 H new ATOM 82 N GLY A 7 -4.342 -5.542 -4.283 1.00 0.00 N ATOM 83 CA GLY A 7 -4.727 -4.721 -5.461 1.00 0.00 C ATOM 84 C GLY A 7 -3.762 -3.557 -5.774 1.00 0.00 C ATOM 85 O GLY A 7 -3.236 -3.488 -6.888 1.00 0.00 O ATOM 0 H GLY A 7 -3.591 -6.207 -4.467 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.789 -5.369 -6.335 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.724 -4.314 -5.294 1.00 0.00 H new ATOM 89 N LYS A 8 -3.543 -2.643 -4.806 1.00 0.00 N ATOM 90 CA LYS A 8 -2.641 -1.470 -4.977 1.00 0.00 C ATOM 91 C LYS A 8 -1.136 -1.853 -5.139 1.00 0.00 C ATOM 92 O LYS A 8 -0.551 -2.532 -4.288 1.00 0.00 O ATOM 93 CB LYS A 8 -2.883 -0.417 -3.860 1.00 0.00 C ATOM 94 CG LYS A 8 -2.618 -0.811 -2.384 1.00 0.00 C ATOM 95 CD LYS A 8 -2.919 0.354 -1.413 1.00 0.00 C ATOM 96 CE LYS A 8 -2.862 0.003 0.086 1.00 0.00 C ATOM 97 NZ LYS A 8 -1.484 -0.195 0.580 1.00 0.00 N ATOM 0 H LYS A 8 -3.981 -2.691 -3.886 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.905 -1.007 -5.928 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.262 0.450 -4.085 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.921 -0.093 -3.933 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.234 -1.671 -2.122 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.578 -1.118 -2.271 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.209 1.158 -1.607 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.911 0.744 -1.639 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.336 0.800 0.659 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -3.440 -0.904 0.263 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.429 0.089 1.579 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.224 -1.198 0.491 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -0.827 0.384 0.019 1.00 0.00 H new ATOM 111 N LEU A 9 -0.530 -1.385 -6.245 1.00 0.00 N ATOM 112 CA LEU A 9 0.902 -1.647 -6.585 1.00 0.00 C ATOM 113 C LEU A 9 2.025 -0.899 -5.788 1.00 0.00 C ATOM 114 O LEU A 9 3.206 -1.135 -6.061 1.00 0.00 O ATOM 115 CB LEU A 9 1.078 -1.563 -8.135 1.00 0.00 C ATOM 116 CG LEU A 9 0.960 -0.227 -8.932 1.00 0.00 C ATOM 117 CD1 LEU A 9 -0.436 0.425 -8.900 1.00 0.00 C ATOM 118 CD2 LEU A 9 2.049 0.814 -8.609 1.00 0.00 C ATOM 0 H LEU A 9 -1.011 -0.811 -6.938 1.00 0.00 H new ATOM 0 HA LEU A 9 1.086 -2.657 -6.219 1.00 0.00 H new ATOM 0 HB2 LEU A 9 2.065 -1.970 -8.357 1.00 0.00 H new ATOM 0 HB3 LEU A 9 0.347 -2.247 -8.567 1.00 0.00 H new ATOM 0 HG LEU A 9 1.130 -0.562 -9.955 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -0.420 1.347 -9.481 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -1.168 -0.261 -9.328 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -0.709 0.650 -7.869 1.00 0.00 H new ATOM 0 HD21 LEU A 9 1.886 1.709 -9.210 1.00 0.00 H new ATOM 0 HD22 LEU A 9 2.002 1.073 -7.551 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.030 0.397 -8.837 1.00 0.00 H new ATOM 130 N ILE A 10 1.683 -0.019 -4.828 1.00 0.00 N ATOM 131 CA ILE A 10 2.651 0.736 -3.998 1.00 0.00 C ATOM 132 C ILE A 10 2.087 0.672 -2.540 1.00 0.00 C ATOM 133 O ILE A 10 1.004 1.204 -2.264 1.00 0.00 O ATOM 134 CB ILE A 10 2.960 2.176 -4.548 1.00 0.00 C ATOM 135 CG1 ILE A 10 4.089 2.912 -3.768 1.00 0.00 C ATOM 136 CG2 ILE A 10 1.737 3.117 -4.682 1.00 0.00 C ATOM 137 CD1 ILE A 10 5.446 2.190 -3.744 1.00 0.00 C ATOM 0 H ILE A 10 0.712 0.193 -4.601 1.00 0.00 H new ATOM 0 HA ILE A 10 3.646 0.291 -4.025 1.00 0.00 H new ATOM 0 HB ILE A 10 3.305 1.959 -5.559 1.00 0.00 H new ATOM 0 HG12 ILE A 10 4.229 3.899 -4.208 1.00 0.00 H new ATOM 0 HG13 ILE A 10 3.759 3.065 -2.741 1.00 0.00 H new ATOM 0 HG21 ILE A 10 2.062 4.083 -5.069 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.012 2.676 -5.367 1.00 0.00 H new ATOM 0 HG23 ILE A 10 1.275 3.255 -3.704 1.00 0.00 H new ATOM 0 HD11 ILE A 10 6.164 2.783 -3.177 1.00 0.00 H new ATOM 0 HD12 ILE A 10 5.330 1.213 -3.274 1.00 0.00 H new ATOM 0 HD13 ILE A 10 5.808 2.061 -4.764 1.00 0.00 H new HETATM 149 N SET A 11 2.817 0.031 -1.605 1.00 0.00 N HETATM 150 CA SET A 11 2.384 -0.111 -0.187 1.00 0.00 C HETATM 151 CB SET A 11 2.743 1.155 0.662 1.00 0.00 C HETATM 152 OG SET A 11 3.667 1.127 1.480 1.00 0.00 O HETATM 153 NT SET A 11 2.457 -2.676 -0.229 1.00 0.00 N HETATM 154 C SET A 11 2.970 -1.431 0.402 1.00 0.00 C HETATM 0 HA SET A 11 1.297 -0.181 -0.148 1.00 0.00 H new ATOM 160 N THR A 12 2.012 2.271 0.450 1.00 0.00 N ATOM 161 CA THR A 12 2.213 3.548 1.188 1.00 0.00 C ATOM 162 C THR A 12 0.775 4.100 1.440 1.00 0.00 C ATOM 163 O THR A 12 0.252 3.927 2.544 1.00 0.00 O ATOM 164 CB THR A 12 3.221 4.499 0.463 1.00 0.00 C ATOM 165 OG1 THR A 12 4.477 3.851 0.288 1.00 0.00 O ATOM 166 CG2 THR A 12 3.502 5.804 1.226 1.00 0.00 C ATOM 0 HA THR A 12 2.710 3.423 2.150 1.00 0.00 H new ATOM 0 HB THR A 12 2.744 4.742 -0.487 1.00 0.00 H new ATOM 0 HG1 THR A 12 5.097 4.457 -0.168 1.00 0.00 H new ATOM 0 HG21 THR A 12 4.209 6.411 0.661 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.572 6.357 1.355 1.00 0.00 H new ATOM 0 HG23 THR A 12 3.924 5.570 2.203 1.00 0.00 H new ATOM 174 N THR A 13 0.134 4.735 0.433 1.00 0.00 N ATOM 175 CA THR A 13 -1.248 5.282 0.543 1.00 0.00 C ATOM 176 C THR A 13 -2.158 4.585 -0.517 1.00 0.00 C ATOM 177 O THR A 13 -3.028 3.797 -0.133 1.00 0.00 O ATOM 178 CB THR A 13 -1.284 6.843 0.510 1.00 0.00 C ATOM 179 OG1 THR A 13 -0.617 7.368 -0.636 1.00 0.00 O ATOM 180 CG2 THR A 13 -0.692 7.516 1.760 1.00 0.00 C ATOM 0 H THR A 13 0.557 4.886 -0.483 1.00 0.00 H new ATOM 0 HA THR A 13 -1.656 5.046 1.526 1.00 0.00 H new ATOM 0 HB THR A 13 -2.348 7.078 0.473 1.00 0.00 H new ATOM 0 HG1 THR A 13 -0.663 8.347 -0.621 1.00 0.00 H new ATOM 0 HG21 THR A 13 -0.756 8.599 1.655 1.00 0.00 H new ATOM 0 HG22 THR A 13 -1.252 7.203 2.641 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.352 7.224 1.871 1.00 0.00 H new ATOM 188 N ALA A 14 -1.964 4.857 -1.826 1.00 0.00 N ATOM 189 CA ALA A 14 -2.770 4.253 -2.917 1.00 0.00 C ATOM 190 C ALA A 14 -1.875 3.986 -4.147 1.00 0.00 C ATOM 191 O ALA A 14 -1.676 2.860 -4.598 1.00 0.00 O ATOM 192 CB ALA A 14 -3.978 5.147 -3.258 1.00 0.00 C ATOM 193 OXT ALA A 14 -1.330 5.128 -4.682 1.00 0.00 O ATOM 0 H ALA A 14 -1.246 5.500 -2.159 1.00 0.00 H new ATOM 0 HA ALA A 14 -3.168 3.295 -2.584 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -4.556 4.687 -4.060 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.608 5.260 -2.375 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.626 6.127 -3.581 1.00 0.00 H new TER 200 ALA A 14