USER MOD reduce.3.24.130724 H: found=0, std=0, add=58, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 58 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 2 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 THR OG1 : rot -150:sc= -1.47! USER MOD Single : A 8 HIS :FLIP no HD1:sc= -1.23 F(o=-3.1!,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 10 N ASN A 2 -5.818 -1.294 -3.239 1.00 0.00 N ATOM 11 CA ASN A 2 -5.323 -1.257 -1.843 1.00 0.00 C ATOM 12 C ASN A 2 -4.153 -0.293 -1.744 1.00 0.00 C ATOM 13 O ASN A 2 -3.003 -0.686 -1.727 1.00 0.00 O ATOM 14 CB ASN A 2 -4.875 -2.679 -1.502 1.00 0.00 C ATOM 15 CG ASN A 2 -6.071 -3.481 -0.995 1.00 0.00 C ATOM 16 OD1 ASN A 2 -6.775 -4.103 -1.765 1.00 0.00 O ATOM 17 ND2 ASN A 2 -6.330 -3.491 0.283 1.00 0.00 N ATOM 0 HA ASN A 2 -6.094 -0.918 -1.151 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -4.449 -3.159 -2.383 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -4.093 -2.653 -0.743 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -7.125 -4.022 0.638 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -5.737 -2.968 0.928 1.00 0.00 H new ATOM 24 N LEU A 3 -4.445 0.962 -1.614 1.00 0.00 N ATOM 25 CA LEU A 3 -3.353 1.965 -1.439 1.00 0.00 C ATOM 26 C LEU A 3 -2.502 1.420 -0.310 1.00 0.00 C ATOM 27 O LEU A 3 -1.301 1.584 -0.242 1.00 0.00 O ATOM 28 CB LEU A 3 -4.044 3.270 -1.036 1.00 0.00 C ATOM 29 CG LEU A 3 -4.333 4.100 -2.288 1.00 0.00 C ATOM 30 CD1 LEU A 3 -5.792 4.559 -2.269 1.00 0.00 C ATOM 31 CD2 LEU A 3 -3.415 5.324 -2.309 1.00 0.00 C ATOM 0 H LEU A 3 -5.391 1.345 -1.620 1.00 0.00 H new ATOM 0 HA LEU A 3 -2.738 2.142 -2.321 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -4.972 3.054 -0.507 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -3.410 3.833 -0.351 1.00 0.00 H new ATOM 0 HG LEU A 3 -4.154 3.494 -3.176 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -5.999 5.151 -3.161 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -6.447 3.688 -2.251 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -5.971 5.166 -1.381 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -3.619 5.917 -3.201 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -3.596 5.930 -1.421 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -2.375 4.999 -2.320 1.00 0.00 H new ATOM 43 N TRP A 4 -3.172 0.693 0.529 1.00 0.00 N ATOM 44 CA TRP A 4 -2.550 -0.008 1.655 1.00 0.00 C ATOM 45 C TRP A 4 -1.152 -0.467 1.290 1.00 0.00 C ATOM 46 O TRP A 4 -0.151 0.021 1.776 1.00 0.00 O ATOM 47 CB TRP A 4 -3.443 -1.234 1.726 1.00 0.00 C ATOM 48 CG TRP A 4 -4.264 -1.204 2.921 1.00 0.00 C ATOM 49 CD1 TRP A 4 -3.984 -1.766 4.089 1.00 0.00 C ATOM 50 CD2 TRP A 4 -5.528 -0.589 3.029 1.00 0.00 C ATOM 51 NE1 TRP A 4 -5.035 -1.504 4.957 1.00 0.00 N ATOM 52 CE2 TRP A 4 -6.027 -0.766 4.325 1.00 0.00 C ATOM 53 CE3 TRP A 4 -6.257 0.108 2.096 1.00 0.00 C ATOM 54 CZ2 TRP A 4 -7.266 -0.240 4.694 1.00 0.00 C ATOM 55 CZ3 TRP A 4 -7.509 0.647 2.436 1.00 0.00 C ATOM 56 CH2 TRP A 4 -8.015 0.473 3.742 1.00 0.00 C ATOM 0 H TRP A 4 -4.181 0.556 0.467 1.00 0.00 H new ATOM 0 HA TRP A 4 -2.465 0.588 2.564 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -4.080 -1.277 0.843 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -2.831 -2.136 1.722 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -3.093 -2.330 4.324 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -5.073 -1.812 5.929 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -5.866 0.242 1.098 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -7.644 -0.379 5.696 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -8.082 1.192 1.701 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -8.976 0.887 4.009 1.00 0.00 H new ATOM 67 N ALA A 5 -1.114 -1.431 0.428 1.00 0.00 N ATOM 68 CA ALA A 5 0.156 -2.014 -0.031 1.00 0.00 C ATOM 69 C ALA A 5 1.141 -0.921 -0.453 1.00 0.00 C ATOM 70 O ALA A 5 2.337 -1.130 -0.492 1.00 0.00 O ATOM 71 CB ALA A 5 -0.284 -2.854 -1.222 1.00 0.00 C ATOM 0 H ALA A 5 -1.944 -1.851 0.010 1.00 0.00 H new ATOM 0 HA ALA A 5 0.678 -2.587 0.735 1.00 0.00 H new ATOM 0 HB1 ALA A 5 0.584 -3.348 -1.659 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -1.001 -3.606 -0.892 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -0.750 -2.211 -1.969 1.00 0.00 H new ATOM 77 N THR A 6 0.650 0.247 -0.757 1.00 0.00 N ATOM 78 CA THR A 6 1.553 1.352 -1.158 1.00 0.00 C ATOM 79 C THR A 6 2.246 1.909 0.080 1.00 0.00 C ATOM 80 O THR A 6 3.161 2.704 -0.008 1.00 0.00 O ATOM 81 CB THR A 6 0.629 2.400 -1.768 1.00 0.00 C ATOM 82 OG1 THR A 6 -0.425 1.752 -2.466 1.00 0.00 O ATOM 83 CG2 THR A 6 1.420 3.277 -2.732 1.00 0.00 C ATOM 0 H THR A 6 -0.343 0.482 -0.744 1.00 0.00 H new ATOM 0 HA THR A 6 2.330 1.038 -1.855 1.00 0.00 H new ATOM 0 HB THR A 6 0.210 3.022 -0.977 1.00 0.00 H new ATOM 0 HG1 THR A 6 -0.719 2.316 -3.212 1.00 0.00 H new ATOM 0 HG21 THR A 6 0.759 4.026 -3.168 1.00 0.00 H new ATOM 0 HG22 THR A 6 2.227 3.774 -2.193 1.00 0.00 H new ATOM 0 HG23 THR A 6 1.841 2.659 -3.525 1.00 0.00 H new ATOM 91 N GLY A 7 1.812 1.493 1.238 1.00 0.00 N ATOM 92 CA GLY A 7 2.440 1.993 2.486 1.00 0.00 C ATOM 93 C GLY A 7 3.217 0.858 3.150 1.00 0.00 C ATOM 94 O GLY A 7 3.959 1.065 4.090 1.00 0.00 O ATOM 0 H GLY A 7 1.050 0.829 1.370 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.108 2.825 2.263 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.676 2.372 3.165 1.00 0.00 H new ATOM 98 N HIS A 8 3.052 -0.343 2.666 1.00 0.00 N ATOM 99 CA HIS A 8 3.781 -1.496 3.267 1.00 0.00 C ATOM 100 C HIS A 8 5.130 -1.691 2.571 1.00 0.00 C ATOM 101 O HIS A 8 6.065 -2.216 3.143 1.00 0.00 O ATOM 102 CB HIS A 8 2.875 -2.704 3.029 1.00 0.00 C ATOM 103 CG HIS A 8 3.639 -3.968 3.310 1.00 0.00 C ATOM 104 ND1 HIS A 8 4.717 -4.545 2.687 1.00 0.00 N flip ATOM 105 CD2 HIS A 8 3.313 -4.812 4.361 1.00 0.00 C flip ATOM 106 CE1 HIS A 8 5.057 -5.728 3.337 1.00 0.00 C flip ATOM 107 NE2 HIS A 8 4.180 -5.841 4.338 1.00 0.00 N flip ATOM 0 H HIS A 8 2.444 -0.576 1.881 1.00 0.00 H new ATOM 0 HA HIS A 8 3.990 -1.345 4.326 1.00 0.00 H new ATOM 0 HB2 HIS A 8 1.998 -2.646 3.673 1.00 0.00 H new ATOM 0 HB3 HIS A 8 2.516 -2.705 2.000 1.00 0.00 H new ATOM 0 HD2 HIS A 8 2.510 -4.669 5.069 1.00 0.00 H new ATOM 0 HE1 HIS A 8 5.858 -6.408 3.086 1.00 0.00 H new ATOM 0 HE2 HIS A 8 4.169 -6.613 5.004 1.00 0.00 H new ATOM 115 N PHE A 9 5.238 -1.272 1.341 1.00 0.00 N ATOM 116 CA PHE A 9 6.526 -1.433 0.608 1.00 0.00 C ATOM 117 C PHE A 9 7.516 -0.349 1.036 1.00 0.00 C ATOM 118 O PHE A 9 8.678 -0.612 1.275 1.00 0.00 O ATOM 119 CB PHE A 9 6.159 -1.275 -0.868 1.00 0.00 C ATOM 120 CG PHE A 9 5.250 -2.406 -1.283 1.00 0.00 C ATOM 121 CD1 PHE A 9 5.511 -3.711 -0.850 1.00 0.00 C ATOM 122 CD2 PHE A 9 4.143 -2.149 -2.103 1.00 0.00 C ATOM 123 CE1 PHE A 9 4.668 -4.760 -1.236 1.00 0.00 C ATOM 124 CE2 PHE A 9 3.299 -3.198 -2.487 1.00 0.00 C ATOM 125 CZ PHE A 9 3.561 -4.503 -2.054 1.00 0.00 C ATOM 0 H PHE A 9 4.490 -0.825 0.811 1.00 0.00 H new ATOM 0 HA PHE A 9 7.002 -2.393 0.810 1.00 0.00 H new ATOM 0 HB2 PHE A 9 5.664 -0.318 -1.030 1.00 0.00 H new ATOM 0 HB3 PHE A 9 7.061 -1.275 -1.480 1.00 0.00 H new ATOM 0 HD1 PHE A 9 6.364 -3.909 -0.217 1.00 0.00 H new ATOM 0 HD2 PHE A 9 3.941 -1.142 -2.438 1.00 0.00 H new ATOM 0 HE1 PHE A 9 4.871 -5.767 -0.903 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.445 -3.000 -3.118 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.909 -5.312 -2.351 1.00 0.00 H new