USER MOD reduce.3.24.130724 H: found=0, std=0, add=97, 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 5 SET HG : A 5 SET OG : A 5 SET CB :(short bond) USER MOD NoAdj-H: A 5 SET HB3 : A 5 SET CB : A 6 SER N :(H bumps) USER MOD NoAdj-H: A 5 SET HB2 : A 5 SET CB : A 6 SER N :(H bumps) USER MOD NoAdj-H: A 5 SET HA : A 5 SET CA : A 5 SET N :(H bumps) USER MOD NoAdj-H: A 5 SET H2 : A 5 SET NT : A 11 GLU CD :(H bumps) USER MOD NoAdj-H: A 5 SET H2 : A 5 SET N : A 4 GLY C :(H bumps) USER MOD Single : A 6 SER OG : rot 180:sc= 0 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 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 4.132 10.620 7.228 1.00 0.00 C HETATM 2 O ACE A 1 4.827 10.667 8.246 1.00 0.00 O HETATM 3 CH3 ACE A 1 3.661 11.916 6.577 1.00 0.00 C HETATM 0 H1 ACE A 1 4.040 11.969 5.557 1.00 0.00 H new HETATM 0 H2 ACE A 1 2.571 11.940 6.561 1.00 0.00 H new HETATM 0 H3 ACE A 1 4.034 12.766 7.148 1.00 0.00 H new ATOM 7 N ILE A 2 3.728 9.477 6.648 1.00 0.00 N ATOM 8 CA ILE A 2 4.101 8.128 7.155 1.00 0.00 C ATOM 9 C ILE A 2 4.684 7.331 5.954 1.00 0.00 C ATOM 10 O ILE A 2 3.969 7.054 4.986 1.00 0.00 O ATOM 11 CB ILE A 2 2.975 7.399 7.985 1.00 0.00 C ATOM 12 CG1 ILE A 2 1.712 6.814 7.272 1.00 0.00 C ATOM 13 CG2 ILE A 2 2.552 8.217 9.232 1.00 0.00 C ATOM 14 CD1 ILE A 2 1.850 5.370 6.754 1.00 0.00 C ATOM 0 H ILE A 2 3.136 9.452 5.818 1.00 0.00 H new ATOM 0 HA ILE A 2 4.871 8.218 7.921 1.00 0.00 H new ATOM 0 HB ILE A 2 3.516 6.490 8.247 1.00 0.00 H new ATOM 0 HG12 ILE A 2 0.873 6.853 7.967 1.00 0.00 H new ATOM 0 HG13 ILE A 2 1.459 7.460 6.431 1.00 0.00 H new ATOM 0 HG21 ILE A 2 1.775 7.678 9.774 1.00 0.00 H new ATOM 0 HG22 ILE A 2 3.415 8.361 9.882 1.00 0.00 H new ATOM 0 HG23 ILE A 2 2.168 9.188 8.918 1.00 0.00 H new ATOM 0 HD11 ILE A 2 0.919 5.064 6.278 1.00 0.00 H new ATOM 0 HD12 ILE A 2 2.662 5.320 6.029 1.00 0.00 H new ATOM 0 HD13 ILE A 2 2.067 4.703 7.589 1.00 0.00 H new ATOM 26 N TRP A 3 5.992 6.994 6.009 1.00 0.00 N ATOM 27 CA TRP A 3 6.680 6.238 4.911 1.00 0.00 C ATOM 28 C TRP A 3 7.279 4.839 5.295 1.00 0.00 C ATOM 29 O TRP A 3 8.038 4.267 4.505 1.00 0.00 O ATOM 30 CB TRP A 3 7.706 7.190 4.220 1.00 0.00 C ATOM 31 CG TRP A 3 7.110 8.499 3.660 1.00 0.00 C ATOM 32 CD1 TRP A 3 6.072 8.576 2.710 1.00 0.00 C ATOM 33 CD2 TRP A 3 7.256 9.786 4.148 1.00 0.00 C ATOM 34 NE1 TRP A 3 5.596 9.889 2.551 1.00 0.00 N ATOM 35 CE2 TRP A 3 6.336 10.622 3.463 1.00 0.00 C ATOM 36 CE3 TRP A 3 8.020 10.296 5.229 1.00 0.00 C ATOM 37 CZ2 TRP A 3 6.195 11.979 3.838 1.00 0.00 C ATOM 38 CZ3 TRP A 3 7.871 11.639 5.573 1.00 0.00 C ATOM 39 CH2 TRP A 3 6.975 12.469 4.887 1.00 0.00 C ATOM 0 H TRP A 3 6.600 7.228 6.794 1.00 0.00 H new ATOM 0 HA TRP A 3 5.908 5.942 4.201 1.00 0.00 H new ATOM 0 HB2 TRP A 3 8.485 7.442 4.939 1.00 0.00 H new ATOM 0 HB3 TRP A 3 8.187 6.650 3.405 1.00 0.00 H new ATOM 0 HD1 TRP A 3 5.687 7.725 2.167 1.00 0.00 H new ATOM 0 HE1 TRP A 3 4.874 10.224 1.913 1.00 0.00 H new ATOM 0 HE3 TRP A 3 8.701 9.659 5.773 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 5.498 12.623 3.323 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 8.457 12.047 6.383 1.00 0.00 H new ATOM 0 HH2 TRP A 3 6.886 13.506 5.175 1.00 0.00 H new ATOM 50 N GLY A 4 6.912 4.270 6.460 1.00 0.00 N ATOM 51 CA GLY A 4 7.363 2.937 6.920 1.00 0.00 C ATOM 52 C GLY A 4 6.110 2.057 7.073 1.00 0.00 C ATOM 53 O GLY A 4 5.482 2.053 8.136 1.00 0.00 O ATOM 0 H GLY A 4 6.284 4.729 7.120 1.00 0.00 H new ATOM 0 HA2 GLY A 4 8.056 2.497 6.203 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.894 3.017 7.868 1.00 0.00 H new HETATM 57 N SET A 5 5.762 1.320 6.003 1.00 0.00 N HETATM 58 CA SET A 5 4.545 0.461 5.958 1.00 0.00 C HETATM 59 CB SET A 5 4.834 -0.921 5.294 1.00 0.00 C HETATM 60 OG SET A 5 5.466 -0.994 4.235 1.00 0.00 O HETATM 61 NT SET A 5 3.548 1.662 3.859 1.00 0.00 N HETATM 62 C SET A 5 3.362 1.225 5.272 1.00 0.00 C HETATM 0 HA SET A 5 4.242 0.242 6.982 1.00 0.00 H new HETATM 0 H SET A 5 3.473 1.162 2.973 1.00 0.00 H new HETATM 0 H SET A 5 6.644 0.975 5.624 1.00 0.00 H new ATOM 68 N SER A 6 4.344 -2.007 5.923 1.00 0.00 N ATOM 69 CA SER A 6 4.515 -3.403 5.427 1.00 0.00 C ATOM 70 C SER A 6 3.132 -4.111 5.510 1.00 0.00 C ATOM 71 O SER A 6 2.501 -4.134 6.574 1.00 0.00 O ATOM 72 CB SER A 6 5.576 -4.152 6.266 1.00 0.00 C ATOM 73 OG SER A 6 6.871 -3.588 6.074 1.00 0.00 O ATOM 0 HA SER A 6 4.867 -3.399 4.396 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.308 -4.106 7.322 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.589 -5.205 5.986 1.00 0.00 H new ATOM 0 HG SER A 6 7.525 -4.077 6.616 1.00 0.00 H new ATOM 79 N GLY A 7 2.666 -4.700 4.390 1.00 0.00 N ATOM 80 CA GLY A 7 1.344 -5.381 4.336 1.00 0.00 C ATOM 81 C GLY A 7 0.277 -4.443 3.740 1.00 0.00 C ATOM 82 O GLY A 7 -0.094 -4.587 2.573 1.00 0.00 O ATOM 0 H GLY A 7 3.180 -4.721 3.509 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.419 -6.286 3.733 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.046 -5.690 5.338 1.00 0.00 H new ATOM 86 N LYS A 8 -0.208 -3.489 4.559 1.00 0.00 N ATOM 87 CA LYS A 8 -1.196 -2.466 4.134 1.00 0.00 C ATOM 88 C LYS A 8 -0.341 -1.275 3.602 1.00 0.00 C ATOM 89 O LYS A 8 0.081 -0.391 4.355 1.00 0.00 O ATOM 90 CB LYS A 8 -2.098 -2.123 5.348 1.00 0.00 C ATOM 91 CG LYS A 8 -3.249 -1.141 5.035 1.00 0.00 C ATOM 92 CD LYS A 8 -4.070 -0.715 6.269 1.00 0.00 C ATOM 93 CE LYS A 8 -4.981 -1.818 6.845 1.00 0.00 C ATOM 94 NZ LYS A 8 -5.771 -1.310 7.984 1.00 0.00 N ATOM 0 H LYS A 8 0.072 -3.402 5.536 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.879 -2.786 3.347 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.522 -3.047 5.741 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.478 -1.696 6.136 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.834 -0.250 4.564 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.918 -1.603 4.309 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.384 -0.384 7.049 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.686 0.144 6.001 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.651 -2.184 6.067 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -4.374 -2.664 7.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -6.376 -2.071 8.354 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -5.129 -0.983 8.734 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -6.366 -0.518 7.668 1.00 0.00 H new ATOM 108 N LEU A 9 -0.089 -1.300 2.284 1.00 0.00 N ATOM 109 CA LEU A 9 0.752 -0.284 1.598 1.00 0.00 C ATOM 110 C LEU A 9 -0.022 1.025 1.266 1.00 0.00 C ATOM 111 O LEU A 9 -0.697 1.145 0.240 1.00 0.00 O ATOM 112 CB LEU A 9 1.437 -0.904 0.342 1.00 0.00 C ATOM 113 CG LEU A 9 2.527 -1.996 0.569 1.00 0.00 C ATOM 114 CD1 LEU A 9 2.952 -2.614 -0.777 1.00 0.00 C ATOM 115 CD2 LEU A 9 3.772 -1.469 1.311 1.00 0.00 C ATOM 0 H LEU A 9 -0.456 -2.018 1.659 1.00 0.00 H new ATOM 0 HA LEU A 9 1.533 0.017 2.296 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.657 -1.336 -0.285 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.891 -0.092 -0.226 1.00 0.00 H new ATOM 0 HG LEU A 9 2.072 -2.755 1.206 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.713 -3.375 -0.604 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.086 -3.070 -1.258 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.358 -1.835 -1.423 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.491 -2.279 1.436 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.228 -0.666 0.732 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.479 -1.090 2.290 1.00 0.00 H new ATOM 127 N ILE A 10 0.104 1.996 2.182 1.00 0.00 N ATOM 128 CA ILE A 10 -0.503 3.350 2.070 1.00 0.00 C ATOM 129 C ILE A 10 0.605 4.310 2.609 1.00 0.00 C ATOM 130 O ILE A 10 0.535 4.799 3.740 1.00 0.00 O ATOM 131 CB ILE A 10 -1.926 3.415 2.742 1.00 0.00 C ATOM 132 CG1 ILE A 10 -2.639 4.785 2.565 1.00 0.00 C ATOM 133 CG2 ILE A 10 -1.983 2.997 4.236 1.00 0.00 C ATOM 134 CD1 ILE A 10 -2.948 5.169 1.111 1.00 0.00 C ATOM 0 H ILE A 10 0.639 1.870 3.041 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.759 3.654 1.055 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.469 2.655 2.180 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.573 4.768 3.127 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.015 5.563 3.006 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -3.008 3.079 4.598 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.643 1.966 4.339 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.338 3.652 4.822 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.445 6.139 1.089 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.019 5.224 0.544 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.600 4.417 0.667 1.00 0.00 H new ATOM 146 N GLU A 11 1.630 4.584 1.774 1.00 0.00 N ATOM 147 CA GLU A 11 2.793 5.423 2.171 1.00 0.00 C ATOM 148 C GLU A 11 2.662 6.908 1.705 1.00 0.00 C ATOM 149 O GLU A 11 3.393 7.346 0.808 1.00 0.00 O ATOM 150 CB GLU A 11 4.101 4.728 1.677 1.00 0.00 C ATOM 151 CG GLU A 11 4.371 3.242 2.059 1.00 0.00 C ATOM 152 CD GLU A 11 4.120 2.853 3.542 1.00 0.00 C ATOM 153 OE1 GLU A 11 4.471 3.650 4.417 1.00 0.00 O ATOM 0 H GLU A 11 1.680 4.237 0.816 1.00 0.00 H new ATOM 0 HA GLU A 11 2.827 5.495 3.258 1.00 0.00 H new ATOM 0 HB2 GLU A 11 4.115 4.793 0.589 1.00 0.00 H new ATOM 0 HB3 GLU A 11 4.942 5.317 2.042 1.00 0.00 H new ATOM 0 HG2 GLU A 11 3.746 2.609 1.429 1.00 0.00 H new ATOM 0 HG3 GLU A 11 5.408 3.010 1.816 1.00 0.00 H new ATOM 160 N THR A 12 1.741 7.692 2.311 1.00 0.00 N ATOM 161 CA THR A 12 1.542 9.128 1.961 1.00 0.00 C ATOM 162 C THR A 12 1.436 9.903 3.309 1.00 0.00 C ATOM 163 O THR A 12 2.444 10.451 3.763 1.00 0.00 O ATOM 164 CB THR A 12 0.379 9.318 0.931 1.00 0.00 C ATOM 165 OG1 THR A 12 0.641 8.569 -0.252 1.00 0.00 O ATOM 166 CG2 THR A 12 0.161 10.776 0.487 1.00 0.00 C ATOM 0 H THR A 12 1.119 7.358 3.048 1.00 0.00 H new ATOM 0 HA THR A 12 2.382 9.555 1.414 1.00 0.00 H new ATOM 0 HB THR A 12 -0.514 8.977 1.455 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.094 8.694 -0.888 1.00 0.00 H new ATOM 0 HG21 THR A 12 -0.662 10.820 -0.226 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.078 11.389 1.356 1.00 0.00 H new ATOM 0 HG23 THR A 12 1.069 11.153 0.016 1.00 0.00 H new ATOM 174 N THR A 13 0.245 9.936 3.942 1.00 0.00 N ATOM 175 CA THR A 13 0.004 10.642 5.233 1.00 0.00 C ATOM 176 C THR A 13 -0.687 9.705 6.271 1.00 0.00 C ATOM 177 O THR A 13 -0.150 9.535 7.369 1.00 0.00 O ATOM 178 CB THR A 13 -0.761 11.988 5.038 1.00 0.00 C ATOM 179 OG1 THR A 13 -1.964 11.805 4.294 1.00 0.00 O ATOM 180 CG2 THR A 13 0.062 13.099 4.365 1.00 0.00 C ATOM 0 H THR A 13 -0.587 9.473 3.575 1.00 0.00 H new ATOM 0 HA THR A 13 0.978 10.909 5.644 1.00 0.00 H new ATOM 0 HB THR A 13 -0.983 12.315 6.054 1.00 0.00 H new ATOM 0 HG1 THR A 13 -2.419 12.667 4.191 1.00 0.00 H new ATOM 0 HG21 THR A 13 -0.548 13.997 4.270 1.00 0.00 H new ATOM 0 HG22 THR A 13 0.940 13.320 4.972 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.378 12.769 3.375 1.00 0.00 H new ATOM 188 N ALA A 14 -1.857 9.111 5.950 1.00 0.00 N ATOM 189 CA ALA A 14 -2.589 8.200 6.867 1.00 0.00 C ATOM 190 C ALA A 14 -2.013 6.763 6.911 1.00 0.00 C ATOM 191 O ALA A 14 -1.822 6.153 7.962 1.00 0.00 O ATOM 192 CB ALA A 14 -4.073 8.186 6.458 1.00 0.00 C ATOM 193 OXT ALA A 14 -1.752 6.244 5.666 1.00 0.00 O ATOM 0 H ALA A 14 -2.322 9.247 5.052 1.00 0.00 H new ATOM 0 HA ALA A 14 -2.471 8.584 7.880 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -4.627 7.521 7.121 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.480 9.194 6.532 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -4.164 7.832 5.431 1.00 0.00 H new TER 200 ALA A 14