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 3.769 10.490 7.272 1.00 0.00 C HETATM 2 O ACE A 1 4.499 10.586 8.261 1.00 0.00 O HETATM 3 CH3 ACE A 1 3.196 11.747 6.629 1.00 0.00 C HETATM 0 H1 ACE A 1 3.531 11.812 5.594 1.00 0.00 H new HETATM 0 H2 ACE A 1 2.107 11.705 6.656 1.00 0.00 H new HETATM 0 H3 ACE A 1 3.539 12.625 7.177 1.00 0.00 H new ATOM 7 N ILE A 2 3.414 9.325 6.710 1.00 0.00 N ATOM 8 CA ILE A 2 3.880 8.001 7.208 1.00 0.00 C ATOM 9 C ILE A 2 4.523 7.261 6.003 1.00 0.00 C ATOM 10 O ILE A 2 3.839 6.972 5.014 1.00 0.00 O ATOM 11 CB ILE A 2 2.804 7.190 8.032 1.00 0.00 C ATOM 12 CG1 ILE A 2 1.600 6.493 7.316 1.00 0.00 C ATOM 13 CG2 ILE A 2 2.299 7.980 9.266 1.00 0.00 C ATOM 14 CD1 ILE A 2 1.881 5.085 6.758 1.00 0.00 C ATOM 0 H ILE A 2 2.798 9.263 5.899 1.00 0.00 H new ATOM 0 HA ILE A 2 4.640 8.133 7.978 1.00 0.00 H new ATOM 0 HB ILE A 2 3.419 6.332 8.304 1.00 0.00 H new ATOM 0 HG12 ILE A 2 0.771 6.426 8.021 1.00 0.00 H new ATOM 0 HG13 ILE A 2 1.270 7.130 6.495 1.00 0.00 H new ATOM 0 HG21 ILE A 2 1.561 7.384 9.802 1.00 0.00 H new ATOM 0 HG22 ILE A 2 3.138 8.199 9.926 1.00 0.00 H new ATOM 0 HG23 ILE A 2 1.842 8.914 8.938 1.00 0.00 H new ATOM 0 HD11 ILE A 2 0.980 4.695 6.283 1.00 0.00 H new ATOM 0 HD12 ILE A 2 2.684 5.138 6.023 1.00 0.00 H new ATOM 0 HD13 ILE A 2 2.177 4.423 7.572 1.00 0.00 H new ATOM 26 N TRP A 3 5.845 6.987 6.072 1.00 0.00 N ATOM 27 CA TRP A 3 6.585 6.287 4.971 1.00 0.00 C ATOM 28 C TRP A 3 7.219 4.896 5.333 1.00 0.00 C ATOM 29 O TRP A 3 8.000 4.362 4.540 1.00 0.00 O ATOM 30 CB TRP A 3 7.591 7.291 4.332 1.00 0.00 C ATOM 31 CG TRP A 3 6.953 8.585 3.778 1.00 0.00 C ATOM 32 CD1 TRP A 3 5.936 8.632 2.803 1.00 0.00 C ATOM 33 CD2 TRP A 3 7.022 9.867 4.297 1.00 0.00 C ATOM 34 NE1 TRP A 3 5.399 9.923 2.658 1.00 0.00 N ATOM 35 CE2 TRP A 3 6.077 10.671 3.606 1.00 0.00 C ATOM 36 CE3 TRP A 3 7.730 10.389 5.409 1.00 0.00 C ATOM 37 CZ2 TRP A 3 5.853 12.008 4.012 1.00 0.00 C ATOM 38 CZ3 TRP A 3 7.500 11.713 5.782 1.00 0.00 C ATOM 39 CH2 TRP A 3 6.578 12.511 5.094 1.00 0.00 C ATOM 0 H TRP A 3 6.429 7.234 6.871 1.00 0.00 H new ATOM 0 HA TRP A 3 5.843 5.986 4.231 1.00 0.00 H new ATOM 0 HB2 TRP A 3 8.337 7.562 5.080 1.00 0.00 H new ATOM 0 HB3 TRP A 3 8.120 6.788 3.522 1.00 0.00 H new ATOM 0 HD1 TRP A 3 5.607 7.775 2.233 1.00 0.00 H new ATOM 0 HE1 TRP A 3 4.679 10.236 2.007 1.00 0.00 H new ATOM 0 HE3 TRP A 3 8.431 9.775 5.955 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 5.135 12.627 3.495 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 8.043 12.130 6.617 1.00 0.00 H new ATOM 0 HH2 TRP A 3 6.425 13.534 5.406 1.00 0.00 H new ATOM 50 N GLY A 4 6.858 4.294 6.484 1.00 0.00 N ATOM 51 CA GLY A 4 7.336 2.964 6.923 1.00 0.00 C ATOM 52 C GLY A 4 6.092 2.069 7.072 1.00 0.00 C ATOM 53 O GLY A 4 5.471 2.047 8.138 1.00 0.00 O ATOM 0 H GLY A 4 6.214 4.725 7.148 1.00 0.00 H new ATOM 0 HA2 GLY A 4 8.030 2.543 6.195 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.873 3.039 7.868 1.00 0.00 H new HETATM 57 N SET A 5 5.748 1.340 5.996 1.00 0.00 N HETATM 58 CA SET A 5 4.537 0.472 5.944 1.00 0.00 C HETATM 59 CB SET A 5 4.840 -0.911 5.289 1.00 0.00 C HETATM 60 OG SET A 5 5.502 -0.988 4.248 1.00 0.00 O HETATM 61 NT SET A 5 3.552 1.660 3.833 1.00 0.00 N HETATM 62 C SET A 5 3.358 1.230 5.248 1.00 0.00 C HETATM 0 HA SET A 5 4.226 0.251 6.965 1.00 0.00 H new HETATM 0 H SET A 5 3.487 1.157 2.948 1.00 0.00 H new HETATM 0 H SET A 5 6.636 1.000 5.626 1.00 0.00 H new ATOM 68 N SER A 6 4.329 -1.996 5.904 1.00 0.00 N ATOM 69 CA SER A 6 4.509 -3.391 5.413 1.00 0.00 C ATOM 70 C SER A 6 3.131 -4.108 5.506 1.00 0.00 C ATOM 71 O SER A 6 2.508 -4.136 6.575 1.00 0.00 O ATOM 72 CB SER A 6 5.583 -4.130 6.244 1.00 0.00 C ATOM 73 OG SER A 6 6.867 -3.534 6.079 1.00 0.00 O ATOM 0 HA SER A 6 4.856 -3.388 4.380 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.305 -4.114 7.298 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.624 -5.176 5.941 1.00 0.00 H new ATOM 0 HG SER A 6 7.525 -4.021 6.617 1.00 0.00 H new ATOM 79 N GLY A 7 2.658 -4.699 4.390 1.00 0.00 N ATOM 80 CA GLY A 7 1.341 -5.387 4.346 1.00 0.00 C ATOM 81 C GLY A 7 0.274 -4.454 3.742 1.00 0.00 C ATOM 82 O GLY A 7 -0.088 -4.601 2.571 1.00 0.00 O ATOM 0 H GLY A 7 3.164 -4.716 3.505 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.418 -6.297 3.751 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.045 -5.687 5.351 1.00 0.00 H new ATOM 86 N LYS A 8 -0.221 -3.501 4.555 1.00 0.00 N ATOM 87 CA LYS A 8 -1.208 -2.481 4.120 1.00 0.00 C ATOM 88 C LYS A 8 -0.349 -1.288 3.602 1.00 0.00 C ATOM 89 O LYS A 8 0.066 -0.406 4.363 1.00 0.00 O ATOM 90 CB LYS A 8 -2.127 -2.143 5.322 1.00 0.00 C ATOM 91 CG LYS A 8 -3.275 -1.161 4.993 1.00 0.00 C ATOM 92 CD LYS A 8 -4.118 -0.742 6.215 1.00 0.00 C ATOM 93 CE LYS A 8 -5.034 -1.850 6.770 1.00 0.00 C ATOM 94 NZ LYS A 8 -5.852 -1.346 7.893 1.00 0.00 N ATOM 0 H LYS A 8 0.050 -3.412 5.534 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.881 -2.801 3.325 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.556 -3.068 5.707 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.519 -1.717 6.120 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.853 -0.267 4.533 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.931 -1.621 4.254 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.447 -0.412 7.008 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.732 0.116 5.940 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.685 -2.219 5.978 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -4.430 -2.693 7.105 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -6.460 -2.110 8.250 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -5.228 -1.016 8.656 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -6.444 -0.557 7.564 1.00 0.00 H new ATOM 108 N LEU A 9 -0.082 -1.307 2.286 1.00 0.00 N ATOM 109 CA LEU A 9 0.766 -0.288 1.616 1.00 0.00 C ATOM 110 C LEU A 9 -0.008 1.023 1.284 1.00 0.00 C ATOM 111 O LEU A 9 -0.682 1.145 0.257 1.00 0.00 O ATOM 112 CB LEU A 9 1.463 -0.897 0.362 1.00 0.00 C ATOM 113 CG LEU A 9 2.546 -1.996 0.590 1.00 0.00 C ATOM 114 CD1 LEU A 9 2.994 -2.590 -0.760 1.00 0.00 C ATOM 115 CD2 LEU A 9 3.778 -1.488 1.365 1.00 0.00 C ATOM 0 H LEU A 9 -0.442 -2.022 1.653 1.00 0.00 H new ATOM 0 HA LEU A 9 1.541 0.006 2.324 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.689 -1.319 -0.279 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.926 -0.081 -0.192 1.00 0.00 H new ATOM 0 HG LEU A 9 2.078 -2.764 1.205 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.750 -3.356 -0.588 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.136 -3.034 -1.265 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.413 -1.800 -1.384 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.491 -2.303 1.489 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.247 -0.676 0.810 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.467 -1.126 2.345 1.00 0.00 H new ATOM 127 N ILE A 10 0.119 1.994 2.201 1.00 0.00 N ATOM 128 CA ILE A 10 -0.489 3.346 2.091 1.00 0.00 C ATOM 129 C ILE A 10 0.628 4.315 2.597 1.00 0.00 C ATOM 130 O ILE A 10 0.571 4.830 3.718 1.00 0.00 O ATOM 131 CB ILE A 10 -1.897 3.419 2.795 1.00 0.00 C ATOM 132 CG1 ILE A 10 -2.599 4.800 2.663 1.00 0.00 C ATOM 133 CG2 ILE A 10 -1.924 2.978 4.283 1.00 0.00 C ATOM 134 CD1 ILE A 10 -2.904 5.240 1.223 1.00 0.00 C ATOM 0 H ILE A 10 0.656 1.868 3.059 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.765 3.638 1.078 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.461 2.678 2.228 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.534 4.770 3.223 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -1.970 5.556 3.132 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -2.939 3.067 4.670 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.595 1.942 4.361 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.257 3.615 4.864 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.393 6.214 1.236 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.974 5.308 0.659 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.562 4.510 0.751 1.00 0.00 H new ATOM 146 N GLU A 11 1.644 4.570 1.743 1.00 0.00 N ATOM 147 CA GLU A 11 2.809 5.419 2.109 1.00 0.00 C ATOM 148 C GLU A 11 2.667 6.885 1.585 1.00 0.00 C ATOM 149 O GLU A 11 3.399 7.296 0.678 1.00 0.00 O ATOM 150 CB GLU A 11 4.119 4.714 1.632 1.00 0.00 C ATOM 151 CG GLU A 11 4.386 3.232 2.030 1.00 0.00 C ATOM 152 CD GLU A 11 4.121 2.852 3.514 1.00 0.00 C ATOM 153 OE1 GLU A 11 4.459 3.656 4.385 1.00 0.00 O ATOM 0 H GLU A 11 1.684 4.201 0.793 1.00 0.00 H new ATOM 0 HA GLU A 11 2.853 5.522 3.193 1.00 0.00 H new ATOM 0 HB2 GLU A 11 4.140 4.768 0.544 1.00 0.00 H new ATOM 0 HB3 GLU A 11 4.959 5.306 1.997 1.00 0.00 H new ATOM 0 HG2 GLU A 11 3.768 2.593 1.399 1.00 0.00 H new ATOM 0 HG3 GLU A 11 5.425 2.999 1.799 1.00 0.00 H new ATOM 160 N THR A 12 1.725 7.684 2.141 1.00 0.00 N ATOM 161 CA THR A 12 1.512 9.100 1.723 1.00 0.00 C ATOM 162 C THR A 12 1.280 9.935 3.020 1.00 0.00 C ATOM 163 O THR A 12 2.230 10.558 3.502 1.00 0.00 O ATOM 164 CB THR A 12 0.427 9.210 0.601 1.00 0.00 C ATOM 165 OG1 THR A 12 0.806 8.426 -0.526 1.00 0.00 O ATOM 166 CG2 THR A 12 0.199 10.638 0.078 1.00 0.00 C ATOM 0 H THR A 12 1.096 7.375 2.883 1.00 0.00 H new ATOM 0 HA THR A 12 2.385 9.529 1.231 1.00 0.00 H new ATOM 0 HB THR A 12 -0.493 8.861 1.071 1.00 0.00 H new ATOM 0 HG1 THR A 12 0.120 8.500 -1.222 1.00 0.00 H new ATOM 0 HG21 THR A 12 -0.568 10.624 -0.696 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.125 11.278 0.898 1.00 0.00 H new ATOM 0 HG23 THR A 12 1.129 11.025 -0.339 1.00 0.00 H new ATOM 174 N THR A 13 0.051 9.942 3.578 1.00 0.00 N ATOM 175 CA THR A 13 -0.295 10.700 4.816 1.00 0.00 C ATOM 176 C THR A 13 -0.594 9.730 5.999 1.00 0.00 C ATOM 177 O THR A 13 0.153 9.745 6.982 1.00 0.00 O ATOM 178 CB THR A 13 -1.425 11.751 4.575 1.00 0.00 C ATOM 179 OG1 THR A 13 -2.568 11.166 3.954 1.00 0.00 O ATOM 180 CG2 THR A 13 -0.993 12.967 3.741 1.00 0.00 C ATOM 0 H THR A 13 -0.736 9.424 3.188 1.00 0.00 H new ATOM 0 HA THR A 13 0.579 11.285 5.104 1.00 0.00 H new ATOM 0 HB THR A 13 -1.672 12.105 5.576 1.00 0.00 H new ATOM 0 HG1 THR A 13 -3.255 11.852 3.820 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.838 13.645 3.622 1.00 0.00 H new ATOM 0 HG22 THR A 13 -0.180 13.486 4.248 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.655 12.634 2.760 1.00 0.00 H new ATOM 188 N ALA A 14 -1.665 8.912 5.921 1.00 0.00 N ATOM 189 CA ALA A 14 -2.044 7.954 6.991 1.00 0.00 C ATOM 190 C ALA A 14 -2.326 6.560 6.390 1.00 0.00 C ATOM 191 O ALA A 14 -1.654 5.568 6.664 1.00 0.00 O ATOM 192 CB ALA A 14 -3.237 8.508 7.793 1.00 0.00 C ATOM 193 OXT ALA A 14 -3.403 6.545 5.535 1.00 0.00 O ATOM 0 H ALA A 14 -2.293 8.894 5.117 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.214 7.834 7.687 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -3.509 7.800 8.576 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.961 9.460 8.245 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -4.086 8.656 7.126 1.00 0.00 H new TER 200 ALA A 14