USER MOD reduce.3.24.130724 H: found=0, std=0, add=96, 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 NoAdj-H: A 5 SET H : A 5 SET NT : A 11 GLU CD :(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 6.368 5.987 -3.968 1.00 0.00 C HETATM 2 O ACE A 1 6.869 4.961 -4.435 1.00 0.00 O HETATM 3 CH3 ACE A 1 5.601 6.951 -4.867 1.00 0.00 C HETATM 0 H1 ACE A 1 4.575 7.042 -4.511 1.00 0.00 H new HETATM 0 H2 ACE A 1 6.081 7.929 -4.845 1.00 0.00 H new HETATM 0 H3 ACE A 1 5.598 6.572 -5.889 1.00 0.00 H new ATOM 7 N ILE A 2 6.464 6.356 -2.684 1.00 0.00 N ATOM 8 CA ILE A 2 7.159 5.551 -1.644 1.00 0.00 C ATOM 9 C ILE A 2 6.205 5.545 -0.412 1.00 0.00 C ATOM 10 O ILE A 2 5.970 6.586 0.208 1.00 0.00 O ATOM 11 CB ILE A 2 8.651 5.972 -1.361 1.00 0.00 C ATOM 12 CG1 ILE A 2 8.986 7.396 -0.805 1.00 0.00 C ATOM 13 CG2 ILE A 2 9.566 5.656 -2.570 1.00 0.00 C ATOM 14 CD1 ILE A 2 9.009 7.523 0.729 1.00 0.00 C ATOM 0 H ILE A 2 6.064 7.223 -2.325 1.00 0.00 H new ATOM 0 HA ILE A 2 7.327 4.530 -1.988 1.00 0.00 H new ATOM 0 HB ILE A 2 8.854 5.343 -0.494 1.00 0.00 H new ATOM 0 HG12 ILE A 2 9.960 7.697 -1.191 1.00 0.00 H new ATOM 0 HG13 ILE A 2 8.255 8.102 -1.199 1.00 0.00 H new ATOM 0 HG21 ILE A 2 10.588 5.959 -2.342 1.00 0.00 H new ATOM 0 HG22 ILE A 2 9.542 4.586 -2.775 1.00 0.00 H new ATOM 0 HG23 ILE A 2 9.213 6.201 -3.446 1.00 0.00 H new ATOM 0 HD11 ILE A 2 9.251 8.549 1.006 1.00 0.00 H new ATOM 0 HD12 ILE A 2 8.030 7.260 1.131 1.00 0.00 H new ATOM 0 HD13 ILE A 2 9.762 6.850 1.139 1.00 0.00 H new ATOM 26 N TRP A 3 5.623 4.372 -0.085 1.00 0.00 N ATOM 27 CA TRP A 3 4.673 4.234 1.063 1.00 0.00 C ATOM 28 C TRP A 3 5.291 3.888 2.446 1.00 0.00 C ATOM 29 O TRP A 3 4.831 4.419 3.458 1.00 0.00 O ATOM 30 CB TRP A 3 3.484 3.293 0.712 1.00 0.00 C ATOM 31 CG TRP A 3 2.662 3.647 -0.542 1.00 0.00 C ATOM 32 CD1 TRP A 3 2.487 2.807 -1.664 1.00 0.00 C ATOM 33 CD2 TRP A 3 1.973 4.811 -0.845 1.00 0.00 C ATOM 34 NE1 TRP A 3 1.694 3.412 -2.655 1.00 0.00 N ATOM 35 CE2 TRP A 3 1.391 4.656 -2.130 1.00 0.00 C ATOM 36 CE3 TRP A 3 1.826 6.029 -0.137 1.00 0.00 C ATOM 37 CZ2 TRP A 3 0.656 5.718 -2.709 1.00 0.00 C ATOM 38 CZ3 TRP A 3 1.097 7.062 -0.726 1.00 0.00 C ATOM 39 CH2 TRP A 3 0.520 6.909 -1.992 1.00 0.00 C ATOM 0 H TRP A 3 5.787 3.503 -0.593 1.00 0.00 H new ATOM 0 HA TRP A 3 4.302 5.249 1.205 1.00 0.00 H new ATOM 0 HB2 TRP A 3 3.876 2.284 0.587 1.00 0.00 H new ATOM 0 HB3 TRP A 3 2.807 3.269 1.566 1.00 0.00 H new ATOM 0 HD1 TRP A 3 2.912 1.818 -1.750 1.00 0.00 H new ATOM 0 HE1 TRP A 3 1.408 3.024 -3.554 1.00 0.00 H new ATOM 0 HE3 TRP A 3 2.270 6.155 0.840 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 0.209 5.610 -3.686 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 0.976 7.995 -0.196 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -0.040 7.726 -2.422 1.00 0.00 H new ATOM 50 N GLY A 4 6.284 2.991 2.503 1.00 0.00 N ATOM 51 CA GLY A 4 6.957 2.585 3.770 1.00 0.00 C ATOM 52 C GLY A 4 6.058 2.007 4.891 1.00 0.00 C ATOM 53 O GLY A 4 5.998 2.579 5.982 1.00 0.00 O ATOM 0 H GLY A 4 6.653 2.519 1.678 1.00 0.00 H new ATOM 0 HA2 GLY A 4 7.716 1.841 3.527 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.479 3.454 4.169 1.00 0.00 H new HETATM 57 N SET A 5 5.370 0.889 4.610 1.00 0.00 N HETATM 58 CA SET A 5 4.451 0.232 5.582 1.00 0.00 C HETATM 59 CB SET A 5 4.396 -1.292 5.258 1.00 0.00 C HETATM 60 OG SET A 5 4.269 -1.705 4.100 1.00 0.00 O HETATM 61 NT SET A 5 2.760 2.291 5.750 1.00 0.00 N HETATM 62 C SET A 5 2.998 0.837 5.485 1.00 0.00 C HETATM 0 HA SET A 5 4.824 0.400 6.592 1.00 0.00 H new HETATM 0 H SET A 5 5.834 0.334 3.891 1.00 0.00 H new ATOM 68 N SER A 6 4.454 -2.130 6.311 1.00 0.00 N ATOM 69 CA SER A 6 4.435 -3.611 6.174 1.00 0.00 C ATOM 70 C SER A 6 2.999 -4.159 5.917 1.00 0.00 C ATOM 71 O SER A 6 2.119 -4.031 6.775 1.00 0.00 O ATOM 72 CB SER A 6 5.069 -4.221 7.446 1.00 0.00 C ATOM 73 OG SER A 6 5.210 -5.632 7.320 1.00 0.00 O ATOM 0 HA SER A 6 5.017 -3.902 5.300 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.045 -3.769 7.623 1.00 0.00 H new ATOM 0 HB3 SER A 6 4.449 -3.990 8.312 1.00 0.00 H new ATOM 0 HG SER A 6 5.615 -5.994 8.136 1.00 0.00 H new ATOM 79 N GLY A 7 2.778 -4.765 4.734 1.00 0.00 N ATOM 80 CA GLY A 7 1.457 -5.329 4.359 1.00 0.00 C ATOM 81 C GLY A 7 0.530 -4.318 3.655 1.00 0.00 C ATOM 82 O GLY A 7 0.341 -4.385 2.437 1.00 0.00 O ATOM 0 H GLY A 7 3.495 -4.879 4.018 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.610 -6.186 3.703 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.962 -5.699 5.257 1.00 0.00 H new ATOM 86 N LYS A 8 -0.044 -3.395 4.444 1.00 0.00 N ATOM 87 CA LYS A 8 -0.955 -2.337 3.947 1.00 0.00 C ATOM 88 C LYS A 8 -0.100 -1.110 3.502 1.00 0.00 C ATOM 89 O LYS A 8 0.175 -0.200 4.291 1.00 0.00 O ATOM 90 CB LYS A 8 -1.944 -2.023 5.106 1.00 0.00 C ATOM 91 CG LYS A 8 -3.096 -1.056 4.736 1.00 0.00 C ATOM 92 CD LYS A 8 -3.586 -0.162 5.894 1.00 0.00 C ATOM 93 CE LYS A 8 -2.593 0.956 6.283 1.00 0.00 C ATOM 94 NZ LYS A 8 -3.155 1.841 7.323 1.00 0.00 N ATOM 0 H LYS A 8 0.109 -3.357 5.452 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.534 -2.638 3.074 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.375 -2.959 5.460 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.383 -1.596 5.937 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.767 -0.417 3.917 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.938 -1.641 4.366 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.537 0.291 5.613 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.776 -0.786 6.767 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -1.666 0.511 6.644 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.341 1.544 5.400 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -2.463 2.580 7.561 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -4.026 2.284 6.968 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -3.372 1.283 8.174 1.00 0.00 H new ATOM 108 N LEU A 9 0.297 -1.105 2.220 1.00 0.00 N ATOM 109 CA LEU A 9 1.140 -0.030 1.622 1.00 0.00 C ATOM 110 C LEU A 9 0.326 1.239 1.213 1.00 0.00 C ATOM 111 O LEU A 9 -0.043 1.412 0.047 1.00 0.00 O ATOM 112 CB LEU A 9 1.936 -0.638 0.423 1.00 0.00 C ATOM 113 CG LEU A 9 3.170 -1.512 0.782 1.00 0.00 C ATOM 114 CD1 LEU A 9 3.536 -2.458 -0.376 1.00 0.00 C ATOM 115 CD2 LEU A 9 4.396 -0.651 1.149 1.00 0.00 C ATOM 0 H LEU A 9 0.048 -1.841 1.559 1.00 0.00 H new ATOM 0 HA LEU A 9 1.836 0.329 2.380 1.00 0.00 H new ATOM 0 HB2 LEU A 9 1.250 -1.243 -0.170 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.271 0.180 -0.214 1.00 0.00 H new ATOM 0 HG LEU A 9 2.891 -2.104 1.654 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.403 -3.057 -0.096 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.693 -3.116 -0.588 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.771 -1.872 -1.264 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.237 -1.300 1.393 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.661 -0.017 0.303 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.158 -0.027 2.010 1.00 0.00 H new ATOM 127 N ILE A 10 0.060 2.128 2.191 1.00 0.00 N ATOM 128 CA ILE A 10 -0.679 3.404 1.973 1.00 0.00 C ATOM 129 C ILE A 10 -0.393 4.369 3.173 1.00 0.00 C ATOM 130 O ILE A 10 -1.232 4.550 4.061 1.00 0.00 O ATOM 131 CB ILE A 10 -2.197 3.206 1.583 1.00 0.00 C ATOM 132 CG1 ILE A 10 -2.916 4.499 1.111 1.00 0.00 C ATOM 133 CG2 ILE A 10 -3.062 2.494 2.649 1.00 0.00 C ATOM 134 CD1 ILE A 10 -2.345 5.106 -0.178 1.00 0.00 C ATOM 0 H ILE A 10 0.349 1.988 3.159 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.299 3.895 1.077 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.114 2.534 0.729 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.972 4.278 0.957 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.858 5.243 1.905 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -4.086 2.406 2.287 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.658 1.500 2.840 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -3.052 3.073 3.572 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -2.905 6.005 -0.436 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.297 5.362 -0.026 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -2.428 4.382 -0.989 1.00 0.00 H new ATOM 146 N GLU A 11 0.811 4.980 3.203 1.00 0.00 N ATOM 147 CA GLU A 11 1.216 5.948 4.259 1.00 0.00 C ATOM 148 C GLU A 11 1.995 7.087 3.511 1.00 0.00 C ATOM 149 O GLU A 11 3.190 6.908 3.237 1.00 0.00 O ATOM 150 CB GLU A 11 2.091 5.320 5.382 1.00 0.00 C ATOM 151 CG GLU A 11 1.432 4.287 6.334 1.00 0.00 C ATOM 152 CD GLU A 11 1.530 2.789 5.975 1.00 0.00 C ATOM 153 OE1 GLU A 11 0.513 2.094 6.016 1.00 0.00 O ATOM 0 H GLU A 11 1.532 4.820 2.500 1.00 0.00 H new ATOM 0 HA GLU A 11 0.333 6.317 4.780 1.00 0.00 H new ATOM 0 HB2 GLU A 11 2.946 4.838 4.908 1.00 0.00 H new ATOM 0 HB3 GLU A 11 2.483 6.133 5.993 1.00 0.00 H new ATOM 0 HG2 GLU A 11 1.870 4.420 7.323 1.00 0.00 H new ATOM 0 HG3 GLU A 11 0.375 4.540 6.417 1.00 0.00 H new ATOM 160 N THR A 12 1.374 8.246 3.162 1.00 0.00 N ATOM 161 CA THR A 12 2.086 9.366 2.439 1.00 0.00 C ATOM 162 C THR A 12 3.375 9.920 3.141 1.00 0.00 C ATOM 163 O THR A 12 4.361 10.187 2.448 1.00 0.00 O ATOM 164 CB THR A 12 1.101 10.515 2.034 1.00 0.00 C ATOM 165 OG1 THR A 12 -0.024 9.977 1.344 1.00 0.00 O ATOM 166 CG2 THR A 12 1.688 11.615 1.111 1.00 0.00 C ATOM 0 H THR A 12 0.393 8.440 3.361 1.00 0.00 H new ATOM 0 HA THR A 12 2.464 8.896 1.531 1.00 0.00 H new ATOM 0 HB THR A 12 0.848 10.981 2.986 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.634 10.703 1.097 1.00 0.00 H new ATOM 0 HG21 THR A 12 0.920 12.357 0.895 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.529 12.097 1.609 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.029 11.164 0.179 1.00 0.00 H new ATOM 174 N THR A 13 3.373 10.095 4.479 1.00 0.00 N ATOM 175 CA THR A 13 4.567 10.593 5.238 1.00 0.00 C ATOM 176 C THR A 13 5.757 9.575 5.271 1.00 0.00 C ATOM 177 O THR A 13 6.895 9.983 5.021 1.00 0.00 O ATOM 178 CB THR A 13 4.215 11.105 6.670 1.00 0.00 C ATOM 179 OG1 THR A 13 3.461 10.137 7.395 1.00 0.00 O ATOM 180 CG2 THR A 13 3.469 12.452 6.719 1.00 0.00 C ATOM 0 H THR A 13 2.563 9.902 5.067 1.00 0.00 H new ATOM 0 HA THR A 13 4.912 11.455 4.668 1.00 0.00 H new ATOM 0 HB THR A 13 5.187 11.269 7.135 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.256 10.484 8.288 1.00 0.00 H new ATOM 0 HG21 THR A 13 3.271 12.720 7.757 1.00 0.00 H new ATOM 0 HG22 THR A 13 4.082 13.225 6.255 1.00 0.00 H new ATOM 0 HG23 THR A 13 2.526 12.365 6.180 1.00 0.00 H new ATOM 188 N ALA A 14 5.512 8.279 5.570 1.00 0.00 N ATOM 189 CA ALA A 14 6.574 7.240 5.610 1.00 0.00 C ATOM 190 C ALA A 14 7.129 6.807 4.224 1.00 0.00 C ATOM 191 O ALA A 14 8.276 6.390 4.072 1.00 0.00 O ATOM 192 CB ALA A 14 6.024 6.023 6.374 1.00 0.00 C ATOM 193 OXT ALA A 14 6.219 6.928 3.200 1.00 0.00 O ATOM 0 H ALA A 14 4.582 7.923 5.789 1.00 0.00 H new ATOM 0 HA ALA A 14 7.431 7.684 6.116 1.00 0.00 H new ATOM 0 HB1 ALA A 14 6.787 5.245 6.417 1.00 0.00 H new ATOM 0 HB2 ALA A 14 5.753 6.321 7.387 1.00 0.00 H new ATOM 0 HB3 ALA A 14 5.143 5.639 5.860 1.00 0.00 H new TER 200 ALA A 14