USER MOD reduce.3.24.130724 H: found=0, std=0, add=72, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 72 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 7 GLN : amide:sc= -0.388 X(o=-0.39,f=-0.36) USER MOD Single : A 12 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0664) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 62 N LEU A 6 0.665 5.123 -7.446 1.00 0.00 N ATOM 63 CA LEU A 6 -0.217 4.172 -6.787 1.00 0.00 C ATOM 64 C LEU A 6 -0.587 3.069 -7.778 1.00 0.00 C ATOM 65 O LEU A 6 -0.632 1.897 -7.416 1.00 0.00 O ATOM 66 CB LEU A 6 -1.468 4.903 -6.274 1.00 0.00 C ATOM 67 CG LEU A 6 -2.518 3.977 -5.636 1.00 0.00 C ATOM 68 CD1 LEU A 6 -1.965 3.237 -4.412 1.00 0.00 C ATOM 69 CD2 LEU A 6 -3.735 4.809 -5.219 1.00 0.00 C ATOM 0 HA LEU A 6 0.284 3.718 -5.932 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.164 5.650 -5.541 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -1.928 5.440 -7.104 1.00 0.00 H new ATOM 0 HG LEU A 6 -2.799 3.229 -6.377 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -2.740 2.595 -3.994 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -1.111 2.628 -4.710 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -1.650 3.961 -3.661 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -4.483 4.158 -4.766 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -3.428 5.566 -4.497 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.161 5.296 -6.096 1.00 0.00 H new ATOM 81 N GLN A 7 -0.854 3.444 -9.036 1.00 0.00 N ATOM 82 CA GLN A 7 -1.223 2.510 -10.085 1.00 0.00 C ATOM 83 C GLN A 7 -0.156 1.435 -10.311 1.00 0.00 C ATOM 84 O GLN A 7 -0.507 0.302 -10.628 1.00 0.00 O ATOM 85 CB GLN A 7 -1.553 3.278 -11.373 1.00 0.00 C ATOM 86 CG GLN A 7 -2.898 4.018 -11.272 1.00 0.00 C ATOM 87 CD GLN A 7 -4.056 3.071 -10.957 1.00 0.00 C ATOM 88 OE1 GLN A 7 -4.782 3.278 -9.987 1.00 0.00 O ATOM 89 NE2 GLN A 7 -4.186 2.008 -11.758 1.00 0.00 N ATOM 0 H GLN A 7 -0.817 4.415 -9.347 1.00 0.00 H new ATOM 0 HA GLN A 7 -2.116 1.974 -9.764 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -0.759 3.995 -11.581 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -1.583 2.583 -12.212 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -2.834 4.781 -10.496 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -3.098 4.534 -12.211 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -3.555 1.886 -12.550 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -4.916 1.319 -11.577 1.00 0.00 H new ATOM 97 N TRP A 8 1.128 1.757 -10.112 1.00 0.00 N ATOM 98 CA TRP A 8 2.198 0.769 -10.166 1.00 0.00 C ATOM 99 C TRP A 8 1.994 -0.329 -9.114 1.00 0.00 C ATOM 100 O TRP A 8 2.148 -1.508 -9.427 1.00 0.00 O ATOM 101 CB TRP A 8 3.568 1.444 -10.030 1.00 0.00 C ATOM 102 CG TRP A 8 3.847 2.159 -8.743 1.00 0.00 C ATOM 103 CD1 TRP A 8 3.393 3.387 -8.409 1.00 0.00 C ATOM 104 CD2 TRP A 8 4.659 1.718 -7.613 1.00 0.00 C ATOM 105 NE1 TRP A 8 3.858 3.740 -7.159 1.00 0.00 N ATOM 106 CE2 TRP A 8 4.654 2.748 -6.626 1.00 0.00 C ATOM 107 CE3 TRP A 8 5.395 0.549 -7.318 1.00 0.00 C ATOM 108 CZ2 TRP A 8 5.347 2.627 -5.413 1.00 0.00 C ATOM 109 CZ3 TRP A 8 6.097 0.420 -6.105 1.00 0.00 C ATOM 110 CH2 TRP A 8 6.076 1.456 -5.154 1.00 0.00 C ATOM 0 H TRP A 8 1.447 2.705 -9.911 1.00 0.00 H new ATOM 0 HA TRP A 8 2.166 0.285 -11.142 1.00 0.00 H new ATOM 0 HB2 TRP A 8 4.336 0.683 -10.169 1.00 0.00 H new ATOM 0 HB3 TRP A 8 3.676 2.159 -10.846 1.00 0.00 H new ATOM 0 HD1 TRP A 8 2.759 4.002 -9.030 1.00 0.00 H new ATOM 0 HE1 TRP A 8 3.641 4.620 -6.690 1.00 0.00 H new ATOM 0 HE3 TRP A 8 5.419 -0.259 -8.035 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 5.320 3.426 -4.686 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 6.656 -0.482 -5.903 1.00 0.00 H new ATOM 0 HH2 TRP A 8 6.620 1.351 -4.227 1.00 0.00 H new ATOM 121 N LEU A 9 1.617 0.046 -7.883 1.00 0.00 N ATOM 122 CA LEU A 9 1.288 -0.908 -6.831 1.00 0.00 C ATOM 123 C LEU A 9 0.039 -1.708 -7.198 1.00 0.00 C ATOM 124 O LEU A 9 0.033 -2.923 -7.033 1.00 0.00 O ATOM 125 CB LEU A 9 1.086 -0.204 -5.482 1.00 0.00 C ATOM 126 CG LEU A 9 2.380 0.341 -4.864 1.00 0.00 C ATOM 127 CD1 LEU A 9 2.034 1.250 -3.681 1.00 0.00 C ATOM 128 CD2 LEU A 9 3.294 -0.793 -4.380 1.00 0.00 C ATOM 0 H LEU A 9 1.534 1.021 -7.595 1.00 0.00 H new ATOM 0 HA LEU A 9 2.130 -1.594 -6.734 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.384 0.619 -5.615 1.00 0.00 H new ATOM 0 HB3 LEU A 9 0.628 -0.904 -4.783 1.00 0.00 H new ATOM 0 HG LEU A 9 2.912 0.902 -5.632 1.00 0.00 H new ATOM 0 HD11 LEU A 9 2.952 1.639 -3.240 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.418 2.080 -4.028 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.485 0.679 -2.932 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.201 -0.370 -3.948 1.00 0.00 H new ATOM 0 HD22 LEU A 9 2.774 -1.383 -3.625 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.557 -1.433 -5.222 1.00 0.00 H new ATOM 140 N ALA A 10 -1.013 -1.044 -7.692 1.00 0.00 N ATOM 141 CA ALA A 10 -2.257 -1.704 -8.074 1.00 0.00 C ATOM 142 C ALA A 10 -2.015 -2.790 -9.128 1.00 0.00 C ATOM 143 O ALA A 10 -2.510 -3.908 -8.992 1.00 0.00 O ATOM 144 CB ALA A 10 -3.267 -0.663 -8.556 1.00 0.00 C ATOM 0 H ALA A 10 -1.021 -0.034 -7.836 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.670 -2.206 -7.199 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.194 -1.160 -8.840 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.467 0.048 -7.754 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.861 -0.133 -9.418 1.00 0.00 H new ATOM 150 N GLU A 11 -1.223 -2.468 -10.158 1.00 0.00 N ATOM 151 CA GLU A 11 -0.776 -3.410 -11.174 1.00 0.00 C ATOM 152 C GLU A 11 -0.002 -4.561 -10.529 1.00 0.00 C ATOM 153 O GLU A 11 -0.329 -5.722 -10.764 1.00 0.00 O ATOM 154 CB GLU A 11 0.103 -2.684 -12.202 1.00 0.00 C ATOM 155 CG GLU A 11 -0.719 -1.750 -13.097 1.00 0.00 C ATOM 156 CD GLU A 11 0.179 -0.783 -13.864 1.00 0.00 C ATOM 157 OE1 GLU A 11 1.061 -1.282 -14.595 1.00 0.00 O ATOM 158 OE2 GLU A 11 -0.031 0.440 -13.707 1.00 0.00 O ATOM 0 H GLU A 11 -0.871 -1.522 -10.305 1.00 0.00 H new ATOM 0 HA GLU A 11 -1.647 -3.825 -11.682 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.869 -2.108 -11.683 1.00 0.00 H new ATOM 0 HB3 GLU A 11 0.620 -3.418 -12.820 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -1.306 -2.341 -13.801 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -1.425 -1.187 -12.487 1.00 0.00 H new ATOM 165 N LYS A 12 1.018 -4.233 -9.724 1.00 0.00 N ATOM 166 CA LYS A 12 1.893 -5.194 -9.062 1.00 0.00 C ATOM 167 C LYS A 12 1.100 -6.222 -8.248 1.00 0.00 C ATOM 168 O LYS A 12 1.375 -7.416 -8.343 1.00 0.00 O ATOM 169 CB LYS A 12 2.904 -4.436 -8.190 1.00 0.00 C ATOM 170 CG LYS A 12 3.907 -5.369 -7.503 1.00 0.00 C ATOM 171 CD LYS A 12 4.925 -4.538 -6.711 1.00 0.00 C ATOM 172 CE LYS A 12 5.942 -5.423 -5.983 1.00 0.00 C ATOM 173 NZ LYS A 12 5.311 -6.226 -4.921 1.00 0.00 N ATOM 0 H LYS A 12 1.259 -3.264 -9.514 1.00 0.00 H new ATOM 0 HA LYS A 12 2.433 -5.761 -9.821 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.445 -3.719 -8.807 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.368 -3.864 -7.433 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.384 -6.054 -6.836 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.420 -5.979 -8.247 1.00 0.00 H new ATOM 0 HD2 LYS A 12 5.449 -3.864 -7.389 1.00 0.00 H new ATOM 0 HD3 LYS A 12 4.400 -3.916 -5.986 1.00 0.00 H new ATOM 0 HE2 LYS A 12 6.426 -6.086 -6.700 1.00 0.00 H new ATOM 0 HE3 LYS A 12 6.723 -4.798 -5.550 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 6.048 -6.693 -4.355 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 4.744 -5.606 -4.308 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 4.695 -6.946 -5.350 1.00 0.00 H new ATOM 187 N TYR A 13 0.126 -5.762 -7.453 1.00 0.00 N ATOM 188 CA TYR A 13 -0.705 -6.611 -6.609 1.00 0.00 C ATOM 189 C TYR A 13 -1.442 -7.658 -7.446 1.00 0.00 C ATOM 190 O TYR A 13 -1.440 -8.837 -7.095 1.00 0.00 O ATOM 191 CB TYR A 13 -1.713 -5.762 -5.822 1.00 0.00 C ATOM 192 CG TYR A 13 -1.165 -4.675 -4.909 1.00 0.00 C ATOM 193 CD1 TYR A 13 0.125 -4.755 -4.344 1.00 0.00 C ATOM 194 CD2 TYR A 13 -2.000 -3.591 -4.575 1.00 0.00 C ATOM 195 CE1 TYR A 13 0.556 -3.780 -3.428 1.00 0.00 C ATOM 196 CE2 TYR A 13 -1.560 -2.607 -3.674 1.00 0.00 C ATOM 197 CZ TYR A 13 -0.291 -2.715 -3.081 1.00 0.00 C ATOM 198 OH TYR A 13 0.119 -1.777 -2.179 1.00 0.00 O ATOM 0 H TYR A 13 -0.106 -4.771 -7.381 1.00 0.00 H new ATOM 0 HA TYR A 13 -0.053 -7.129 -5.905 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.385 -5.290 -6.539 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.317 -6.436 -5.215 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.783 -5.567 -4.616 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.984 -3.516 -5.014 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.541 -3.850 -2.990 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -2.197 -1.768 -3.437 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.589 -1.111 -2.055 1.00 0.00 H new