USER MOD reduce.3.24.130724 H: found=0, std=0, add=72, rem=0, adj=1 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= -0.356 X(o=-0.36,f=-0.3) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 62 N LEU A 6 0.091 5.232 -7.391 1.00 0.00 N ATOM 63 CA LEU A 6 -0.548 4.077 -6.776 1.00 0.00 C ATOM 64 C LEU A 6 -0.775 2.988 -7.828 1.00 0.00 C ATOM 65 O LEU A 6 -0.808 1.807 -7.491 1.00 0.00 O ATOM 66 CB LEU A 6 -1.868 4.521 -6.125 1.00 0.00 C ATOM 67 CG LEU A 6 -2.595 3.408 -5.346 1.00 0.00 C ATOM 68 CD1 LEU A 6 -1.775 2.901 -4.152 1.00 0.00 C ATOM 69 CD2 LEU A 6 -3.935 3.940 -4.828 1.00 0.00 C ATOM 0 HA LEU A 6 0.094 3.658 -6.001 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.665 5.350 -5.447 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.533 4.900 -6.901 1.00 0.00 H new ATOM 0 HG LEU A 6 -2.743 2.575 -6.034 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -2.330 2.118 -3.636 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -0.826 2.499 -4.507 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -1.586 3.725 -3.464 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -4.450 3.153 -4.277 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -3.759 4.790 -4.168 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.551 4.256 -5.670 1.00 0.00 H new ATOM 81 N GLN A 7 -0.928 3.378 -9.101 1.00 0.00 N ATOM 82 CA GLN A 7 -1.169 2.452 -10.197 1.00 0.00 C ATOM 83 C GLN A 7 -0.118 1.349 -10.266 1.00 0.00 C ATOM 84 O GLN A 7 -0.493 0.194 -10.425 1.00 0.00 O ATOM 85 CB GLN A 7 -1.257 3.200 -11.534 1.00 0.00 C ATOM 86 CG GLN A 7 -2.586 3.950 -11.693 1.00 0.00 C ATOM 87 CD GLN A 7 -3.808 3.028 -11.630 1.00 0.00 C ATOM 88 OE1 GLN A 7 -4.750 3.308 -10.888 1.00 0.00 O ATOM 89 NE2 GLN A 7 -3.785 1.931 -12.399 1.00 0.00 N ATOM 0 H GLN A 7 -0.886 4.354 -9.393 1.00 0.00 H new ATOM 0 HA GLN A 7 -2.127 1.971 -10.001 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -0.431 3.908 -11.607 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -1.142 2.490 -12.353 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -2.667 4.704 -10.910 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -2.586 4.479 -12.646 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -2.980 1.744 -12.997 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -4.572 1.283 -12.386 1.00 0.00 H new ATOM 97 N TRP A 8 1.176 1.669 -10.147 1.00 0.00 N ATOM 98 CA TRP A 8 2.211 0.648 -10.258 1.00 0.00 C ATOM 99 C TRP A 8 2.129 -0.376 -9.117 1.00 0.00 C ATOM 100 O TRP A 8 2.358 -1.561 -9.352 1.00 0.00 O ATOM 101 CB TRP A 8 3.600 1.273 -10.425 1.00 0.00 C ATOM 102 CG TRP A 8 4.270 1.818 -9.203 1.00 0.00 C ATOM 103 CD1 TRP A 8 4.247 3.107 -8.802 1.00 0.00 C ATOM 104 CD2 TRP A 8 5.122 1.119 -8.246 1.00 0.00 C ATOM 105 NE1 TRP A 8 5.024 3.263 -7.673 1.00 0.00 N ATOM 106 CE2 TRP A 8 5.597 2.066 -7.291 1.00 0.00 C ATOM 107 CE3 TRP A 8 5.539 -0.220 -8.084 1.00 0.00 C ATOM 108 CZ2 TRP A 8 6.444 1.704 -6.232 1.00 0.00 C ATOM 109 CZ3 TRP A 8 6.388 -0.595 -7.025 1.00 0.00 C ATOM 110 CH2 TRP A 8 6.841 0.363 -6.102 1.00 0.00 C ATOM 0 H TRP A 8 1.523 2.613 -9.977 1.00 0.00 H new ATOM 0 HA TRP A 8 2.027 0.081 -11.171 1.00 0.00 H new ATOM 0 HB2 TRP A 8 4.257 0.519 -10.859 1.00 0.00 H new ATOM 0 HB3 TRP A 8 3.519 2.082 -11.151 1.00 0.00 H new ATOM 0 HD1 TRP A 8 3.701 3.899 -9.293 1.00 0.00 H new ATOM 0 HE1 TRP A 8 5.158 4.148 -7.184 1.00 0.00 H new ATOM 0 HE3 TRP A 8 5.201 -0.970 -8.784 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 6.786 2.447 -5.526 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 6.693 -1.626 -6.921 1.00 0.00 H new ATOM 0 HH2 TRP A 8 7.494 0.068 -5.294 1.00 0.00 H new ATOM 121 N LEU A 9 1.752 0.059 -7.904 1.00 0.00 N ATOM 122 CA LEU A 9 1.467 -0.853 -6.801 1.00 0.00 C ATOM 123 C LEU A 9 0.286 -1.749 -7.164 1.00 0.00 C ATOM 124 O LEU A 9 0.391 -2.965 -7.060 1.00 0.00 O ATOM 125 CB LEU A 9 1.144 -0.111 -5.491 1.00 0.00 C ATOM 126 CG LEU A 9 2.330 0.429 -4.678 1.00 0.00 C ATOM 127 CD1 LEU A 9 3.430 -0.621 -4.488 1.00 0.00 C ATOM 128 CD2 LEU A 9 2.886 1.719 -5.280 1.00 0.00 C ATOM 0 H LEU A 9 1.639 1.045 -7.668 1.00 0.00 H new ATOM 0 HA LEU A 9 2.367 -1.446 -6.638 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.489 0.727 -5.730 1.00 0.00 H new ATOM 0 HB3 LEU A 9 0.576 -0.787 -4.851 1.00 0.00 H new ATOM 0 HG LEU A 9 1.946 0.668 -3.686 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.246 -0.192 -3.907 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.023 -1.483 -3.959 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.804 -0.936 -5.462 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.724 2.070 -4.677 1.00 0.00 H new ATOM 0 HD22 LEU A 9 3.226 1.528 -6.298 1.00 0.00 H new ATOM 0 HD23 LEU A 9 2.105 2.480 -5.295 1.00 0.00 H new ATOM 140 N ALA A 10 -0.838 -1.157 -7.573 1.00 0.00 N ATOM 141 CA ALA A 10 -2.055 -1.895 -7.879 1.00 0.00 C ATOM 142 C ALA A 10 -1.845 -2.905 -9.015 1.00 0.00 C ATOM 143 O ALA A 10 -2.345 -4.024 -8.940 1.00 0.00 O ATOM 144 CB ALA A 10 -3.170 -0.903 -8.196 1.00 0.00 C ATOM 0 H ALA A 10 -0.925 -0.149 -7.700 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.341 -2.484 -7.008 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.086 -1.447 -8.427 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.338 -0.257 -7.334 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.883 -0.295 -9.054 1.00 0.00 H new ATOM 150 N GLU A 11 -1.086 -2.528 -10.049 1.00 0.00 N ATOM 151 CA GLU A 11 -0.693 -3.407 -11.142 1.00 0.00 C ATOM 152 C GLU A 11 0.132 -4.578 -10.608 1.00 0.00 C ATOM 153 O GLU A 11 -0.139 -5.726 -10.953 1.00 0.00 O ATOM 154 CB GLU A 11 0.108 -2.618 -12.186 1.00 0.00 C ATOM 155 CG GLU A 11 -0.794 -1.698 -13.015 1.00 0.00 C ATOM 156 CD GLU A 11 0.037 -0.757 -13.880 1.00 0.00 C ATOM 157 OE1 GLU A 11 0.421 -1.192 -14.987 1.00 0.00 O ATOM 158 OE2 GLU A 11 0.278 0.381 -13.419 1.00 0.00 O ATOM 0 H GLU A 11 -0.722 -1.580 -10.146 1.00 0.00 H new ATOM 0 HA GLU A 11 -1.590 -3.805 -11.617 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.872 -2.024 -11.685 1.00 0.00 H new ATOM 0 HB3 GLU A 11 0.626 -3.312 -12.848 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -1.448 -2.298 -13.648 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -1.436 -1.118 -12.352 1.00 0.00 H new ATOM 165 N LYS A 12 1.129 -4.289 -9.761 1.00 0.00 N ATOM 166 CA LYS A 12 1.971 -5.299 -9.133 1.00 0.00 C ATOM 167 C LYS A 12 1.134 -6.271 -8.291 1.00 0.00 C ATOM 168 O LYS A 12 1.360 -7.479 -8.346 1.00 0.00 O ATOM 169 CB LYS A 12 3.060 -4.601 -8.303 1.00 0.00 C ATOM 170 CG LYS A 12 4.052 -5.588 -7.680 1.00 0.00 C ATOM 171 CD LYS A 12 5.133 -4.816 -6.914 1.00 0.00 C ATOM 172 CE LYS A 12 6.127 -5.779 -6.260 1.00 0.00 C ATOM 173 NZ LYS A 12 7.156 -5.045 -5.505 1.00 0.00 N ATOM 0 H LYS A 12 1.371 -3.335 -9.494 1.00 0.00 H new ATOM 0 HA LYS A 12 2.456 -5.900 -9.902 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.602 -3.900 -8.938 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.590 -4.017 -7.512 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.530 -6.268 -7.006 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.510 -6.199 -8.458 1.00 0.00 H new ATOM 0 HD2 LYS A 12 5.661 -4.148 -7.595 1.00 0.00 H new ATOM 0 HD3 LYS A 12 4.669 -4.191 -6.151 1.00 0.00 H new ATOM 0 HE2 LYS A 12 5.596 -6.457 -5.592 1.00 0.00 H new ATOM 0 HE3 LYS A 12 6.602 -6.393 -7.026 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 7.817 -5.721 -5.072 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 7.677 -4.416 -6.149 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 6.702 -4.479 -4.760 1.00 0.00 H new ATOM 187 N TYR A 13 0.169 -5.748 -7.525 1.00 0.00 N ATOM 188 CA TYR A 13 -0.703 -6.528 -6.657 1.00 0.00 C ATOM 189 C TYR A 13 -1.585 -7.466 -7.484 1.00 0.00 C ATOM 190 O TYR A 13 -1.684 -8.650 -7.165 1.00 0.00 O ATOM 191 CB TYR A 13 -1.574 -5.601 -5.795 1.00 0.00 C ATOM 192 CG TYR A 13 -0.880 -4.608 -4.873 1.00 0.00 C ATOM 193 CD1 TYR A 13 0.484 -4.723 -4.526 1.00 0.00 C ATOM 194 CD2 TYR A 13 -1.643 -3.558 -4.329 1.00 0.00 C ATOM 195 CE1 TYR A 13 1.059 -3.819 -3.616 1.00 0.00 C ATOM 196 CE2 TYR A 13 -1.061 -2.642 -3.438 1.00 0.00 C ATOM 197 CZ TYR A 13 0.286 -2.784 -3.065 1.00 0.00 C ATOM 198 OH TYR A 13 0.851 -1.912 -2.180 1.00 0.00 O ATOM 0 H TYR A 13 -0.027 -4.747 -7.495 1.00 0.00 H new ATOM 0 HA TYR A 13 -0.079 -7.131 -5.997 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.221 -5.036 -6.465 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.220 -6.228 -5.181 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.087 -5.507 -4.961 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.684 -3.456 -4.599 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.098 -3.921 -3.340 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.649 -1.828 -3.039 1.00 0.00 H new ATOM 0 HH TYR A 13 0.181 -1.256 -1.894 1.00 0.00 H new