USER MOD reduce.3.24.130724 H: found=0, std=0, add=67, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 69 hydrogens (0 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 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 ----------------------------------------------------------------- ATOM 26 N TRP A 3 5.743 -0.091 1.296 1.00 0.00 N ATOM 27 CA TRP A 3 5.644 1.387 1.066 1.00 0.00 C ATOM 28 C TRP A 3 5.583 2.006 2.492 1.00 0.00 C ATOM 29 O TRP A 3 4.545 2.483 2.961 1.00 0.00 O ATOM 30 CB TRP A 3 4.439 1.764 0.165 1.00 0.00 C ATOM 31 CG TRP A 3 4.697 1.560 -1.329 1.00 0.00 C ATOM 32 CD1 TRP A 3 4.534 0.348 -2.018 1.00 0.00 C ATOM 33 CD2 TRP A 3 5.193 2.455 -2.259 1.00 0.00 C ATOM 34 NE1 TRP A 3 4.902 0.456 -3.372 1.00 0.00 N ATOM 35 CE2 TRP A 3 5.319 1.771 -3.496 1.00 0.00 C ATOM 36 CE3 TRP A 3 5.587 3.812 -2.144 1.00 0.00 C ATOM 37 CZ2 TRP A 3 5.834 2.444 -4.629 1.00 0.00 C ATOM 38 CZ3 TRP A 3 6.098 4.452 -3.274 1.00 0.00 C ATOM 39 CH2 TRP A 3 6.214 3.782 -4.499 1.00 0.00 C ATOM 0 HA TRP A 3 6.496 1.779 0.510 1.00 0.00 H new ATOM 0 HB2 TRP A 3 3.576 1.167 0.460 1.00 0.00 H new ATOM 0 HB3 TRP A 3 4.179 2.808 0.340 1.00 0.00 H new ATOM 0 HD1 TRP A 3 4.169 -0.561 -1.563 1.00 0.00 H new ATOM 0 HE1 TRP A 3 4.869 -0.265 -4.093 1.00 0.00 H new ATOM 0 HE3 TRP A 3 5.494 4.338 -1.205 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 5.931 1.933 -5.576 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 6.410 5.483 -3.203 1.00 0.00 H new ATOM 0 HH2 TRP A 3 6.604 4.309 -5.357 1.00 0.00 H new ATOM 50 N GLY A 4 6.749 1.977 3.167 1.00 0.00 N ATOM 51 CA GLY A 4 6.892 2.442 4.565 1.00 0.00 C ATOM 52 C GLY A 4 6.632 1.257 5.525 1.00 0.00 C ATOM 53 O GLY A 4 7.568 0.635 6.035 1.00 0.00 O ATOM 0 H GLY A 4 7.618 1.631 2.761 1.00 0.00 H new ATOM 0 HA2 GLY A 4 7.892 2.844 4.727 1.00 0.00 H new ATOM 0 HA3 GLY A 4 6.188 3.250 4.766 1.00 0.00 H new ATOM 68 N SER A 6 5.011 -2.608 6.146 1.00 0.00 N ATOM 69 CA SER A 6 4.790 -3.883 5.409 1.00 0.00 C ATOM 70 C SER A 6 3.315 -4.365 5.552 1.00 0.00 C ATOM 71 O SER A 6 2.777 -4.413 6.665 1.00 0.00 O ATOM 72 CB SER A 6 5.786 -4.941 5.931 1.00 0.00 C ATOM 73 OG SER A 6 5.761 -6.104 5.109 1.00 0.00 O ATOM 0 HA SER A 6 4.966 -3.724 4.345 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.793 -4.523 5.948 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.535 -5.209 6.957 1.00 0.00 H new ATOM 0 HG SER A 6 6.400 -6.762 5.454 1.00 0.00 H new ATOM 79 N GLY A 7 2.672 -4.715 4.424 1.00 0.00 N ATOM 80 CA GLY A 7 1.253 -5.159 4.425 1.00 0.00 C ATOM 81 C GLY A 7 0.273 -4.047 3.992 1.00 0.00 C ATOM 82 O GLY A 7 -0.456 -4.219 3.011 1.00 0.00 O ATOM 0 H GLY A 7 3.104 -4.702 3.500 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.145 -6.012 3.756 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.986 -5.502 5.425 1.00 0.00 H new ATOM 86 N LYS A 8 0.244 -2.923 4.737 1.00 0.00 N ATOM 87 CA LYS A 8 -0.619 -1.758 4.437 1.00 0.00 C ATOM 88 C LYS A 8 0.191 -0.796 3.517 1.00 0.00 C ATOM 89 O LYS A 8 0.952 0.063 3.976 1.00 0.00 O ATOM 90 CB LYS A 8 -1.062 -1.143 5.791 1.00 0.00 C ATOM 91 CG LYS A 8 -2.146 -0.049 5.679 1.00 0.00 C ATOM 92 CD LYS A 8 -2.746 0.374 7.035 1.00 0.00 C ATOM 93 CE LYS A 8 -1.818 1.238 7.909 1.00 0.00 C ATOM 94 NZ LYS A 8 -2.464 1.592 9.190 1.00 0.00 N ATOM 0 H LYS A 8 0.821 -2.796 5.568 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.531 -2.011 3.896 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.436 -1.941 6.432 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.188 -0.720 6.286 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -1.716 0.827 5.193 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.948 -0.410 5.034 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.668 0.926 6.852 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.016 -0.523 7.593 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -0.891 0.698 8.103 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -1.550 2.147 7.371 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.815 2.174 9.757 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -3.336 2.128 9.003 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.697 0.724 9.713 1.00 0.00 H new ATOM 108 N LEU A 9 0.002 -0.974 2.200 1.00 0.00 N ATOM 109 CA LEU A 9 0.703 -0.177 1.149 1.00 0.00 C ATOM 110 C LEU A 9 0.366 1.350 1.052 1.00 0.00 C ATOM 111 O LEU A 9 1.185 2.075 0.478 1.00 0.00 O ATOM 112 CB LEU A 9 0.564 -0.866 -0.248 1.00 0.00 C ATOM 113 CG LEU A 9 1.509 -2.063 -0.561 1.00 0.00 C ATOM 114 CD1 LEU A 9 1.146 -3.353 0.198 1.00 0.00 C ATOM 115 CD2 LEU A 9 1.535 -2.351 -2.077 1.00 0.00 C ATOM 0 H LEU A 9 -0.639 -1.671 1.821 1.00 0.00 H new ATOM 0 HA LEU A 9 1.740 -0.178 1.486 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -0.464 -1.215 -0.349 1.00 0.00 H new ATOM 0 HB3 LEU A 9 0.720 -0.106 -1.014 1.00 0.00 H new ATOM 0 HG LEU A 9 2.497 -1.758 -0.216 1.00 0.00 H new ATOM 0 HD11 LEU A 9 1.848 -4.143 -0.071 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.198 -3.171 1.271 1.00 0.00 H new ATOM 0 HD13 LEU A 9 0.135 -3.660 -0.069 1.00 0.00 H new ATOM 0 HD21 LEU A 9 2.201 -3.191 -2.276 1.00 0.00 H new ATOM 0 HD22 LEU A 9 0.529 -2.596 -2.418 1.00 0.00 H new ATOM 0 HD23 LEU A 9 1.893 -1.470 -2.609 1.00 0.00 H new ATOM 127 N ILE A 10 -0.770 1.868 1.580 1.00 0.00 N ATOM 128 CA ILE A 10 -1.100 3.327 1.503 1.00 0.00 C ATOM 129 C ILE A 10 -0.565 4.158 2.735 1.00 0.00 C ATOM 130 O ILE A 10 -1.253 5.033 3.268 1.00 0.00 O ATOM 131 CB ILE A 10 -2.612 3.486 1.088 1.00 0.00 C ATOM 132 CG1 ILE A 10 -2.925 4.742 0.224 1.00 0.00 C ATOM 133 CG2 ILE A 10 -3.639 3.271 2.226 1.00 0.00 C ATOM 134 CD1 ILE A 10 -2.731 6.127 0.855 1.00 0.00 C ATOM 0 H ILE A 10 -1.473 1.308 2.062 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.538 3.814 0.706 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.754 2.635 0.423 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -2.303 4.694 -0.670 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.962 4.669 -0.105 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -4.648 3.403 1.835 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -3.534 2.262 2.625 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -3.460 3.996 3.020 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -2.990 6.897 0.129 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -3.375 6.222 1.729 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -1.690 6.247 1.156 1.00 0.00 H new ATOM 146 N GLU A 11 0.685 3.893 3.166 1.00 0.00 N ATOM 147 CA GLU A 11 1.354 4.623 4.288 1.00 0.00 C ATOM 148 C GLU A 11 2.352 5.741 3.816 1.00 0.00 C ATOM 149 O GLU A 11 2.583 6.671 4.593 1.00 0.00 O ATOM 150 CB GLU A 11 2.028 3.641 5.283 1.00 0.00 C ATOM 151 CG GLU A 11 1.056 2.780 6.131 1.00 0.00 C ATOM 152 CD GLU A 11 1.789 1.897 7.156 1.00 0.00 C ATOM 153 OE1 GLU A 11 1.743 2.185 8.355 1.00 0.00 O ATOM 0 H GLU A 11 1.269 3.167 2.752 1.00 0.00 H new ATOM 0 HA GLU A 11 0.556 5.148 4.813 1.00 0.00 H new ATOM 0 HB2 GLU A 11 2.682 2.974 4.721 1.00 0.00 H new ATOM 0 HB3 GLU A 11 2.662 4.214 5.959 1.00 0.00 H new ATOM 0 HG2 GLU A 11 0.358 3.434 6.654 1.00 0.00 H new ATOM 0 HG3 GLU A 11 0.465 2.147 5.469 1.00 0.00 H new ATOM 160 N THR A 12 2.959 5.665 2.605 1.00 0.00 N ATOM 161 CA THR A 12 3.897 6.696 2.072 1.00 0.00 C ATOM 162 C THR A 12 3.109 7.406 0.927 1.00 0.00 C ATOM 163 O THR A 12 2.585 8.501 1.157 1.00 0.00 O ATOM 164 CB THR A 12 5.273 6.052 1.708 1.00 0.00 C ATOM 165 OG1 THR A 12 5.838 5.431 2.859 1.00 0.00 O ATOM 166 CG2 THR A 12 6.317 7.050 1.176 1.00 0.00 C ATOM 0 H THR A 12 2.813 4.885 1.965 1.00 0.00 H new ATOM 0 HA THR A 12 4.195 7.460 2.790 1.00 0.00 H new ATOM 0 HB THR A 12 5.051 5.339 0.914 1.00 0.00 H new ATOM 0 HG1 THR A 12 6.700 5.028 2.623 1.00 0.00 H new ATOM 0 HG21 THR A 12 7.242 6.521 0.948 1.00 0.00 H new ATOM 0 HG22 THR A 12 5.938 7.525 0.271 1.00 0.00 H new ATOM 0 HG23 THR A 12 6.511 7.811 1.932 1.00 0.00 H new