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= -0.312 X(o=-0.31,f=-0.31) 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 0.415 5.016 -7.461 1.00 0.00 N ATOM 63 CA LEU A 6 -0.462 4.023 -6.861 1.00 0.00 C ATOM 64 C LEU A 6 -0.707 2.912 -7.874 1.00 0.00 C ATOM 65 O LEU A 6 -0.651 1.739 -7.519 1.00 0.00 O ATOM 66 CB LEU A 6 -1.774 4.700 -6.433 1.00 0.00 C ATOM 67 CG LEU A 6 -2.798 3.759 -5.770 1.00 0.00 C ATOM 68 CD1 LEU A 6 -3.667 4.565 -4.796 1.00 0.00 C ATOM 69 CD2 LEU A 6 -3.740 3.089 -6.784 1.00 0.00 C ATOM 0 HA LEU A 6 -0.005 3.585 -5.973 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.541 5.508 -5.739 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.234 5.156 -7.309 1.00 0.00 H new ATOM 0 HG LEU A 6 -2.226 2.981 -5.265 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -4.394 3.904 -4.324 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -3.034 5.015 -4.031 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -4.191 5.350 -5.341 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -4.438 2.438 -6.257 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.296 3.855 -7.326 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -3.155 2.498 -7.489 1.00 0.00 H new ATOM 81 N GLN A 7 -0.991 3.278 -9.131 1.00 0.00 N ATOM 82 CA GLN A 7 -1.275 2.328 -10.196 1.00 0.00 C ATOM 83 C GLN A 7 -0.161 1.292 -10.352 1.00 0.00 C ATOM 84 O GLN A 7 -0.460 0.123 -10.573 1.00 0.00 O ATOM 85 CB GLN A 7 -1.553 3.072 -11.511 1.00 0.00 C ATOM 86 CG GLN A 7 -2.968 3.672 -11.532 1.00 0.00 C ATOM 87 CD GLN A 7 -4.043 2.585 -11.477 1.00 0.00 C ATOM 88 OE1 GLN A 7 -4.798 2.509 -10.510 1.00 0.00 O ATOM 89 NE2 GLN A 7 -4.072 1.723 -12.502 1.00 0.00 N ATOM 0 H GLN A 7 -1.028 4.252 -9.432 1.00 0.00 H new ATOM 0 HA GLN A 7 -2.172 1.773 -9.923 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -0.818 3.866 -11.643 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -1.435 2.386 -12.350 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -3.090 4.348 -10.685 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -3.098 4.267 -12.436 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -3.421 1.833 -13.280 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -4.745 0.956 -12.505 1.00 0.00 H new ATOM 97 N TRP A 8 1.106 1.693 -10.198 1.00 0.00 N ATOM 98 CA TRP A 8 2.233 0.768 -10.204 1.00 0.00 C ATOM 99 C TRP A 8 2.079 -0.319 -9.130 1.00 0.00 C ATOM 100 O TRP A 8 2.272 -1.498 -9.424 1.00 0.00 O ATOM 101 CB TRP A 8 3.553 1.541 -10.078 1.00 0.00 C ATOM 102 CG TRP A 8 3.774 2.316 -8.813 1.00 0.00 C ATOM 103 CD1 TRP A 8 3.263 3.537 -8.540 1.00 0.00 C ATOM 104 CD2 TRP A 8 4.599 1.968 -7.660 1.00 0.00 C ATOM 105 NE1 TRP A 8 3.691 3.963 -7.301 1.00 0.00 N ATOM 106 CE2 TRP A 8 4.531 3.037 -6.718 1.00 0.00 C ATOM 107 CE3 TRP A 8 5.401 0.858 -7.310 1.00 0.00 C ATOM 108 CZ2 TRP A 8 5.221 3.010 -5.497 1.00 0.00 C ATOM 109 CZ3 TRP A 8 6.108 0.828 -6.093 1.00 0.00 C ATOM 110 CH2 TRP A 8 6.017 1.898 -5.186 1.00 0.00 C ATOM 0 H TRP A 8 1.373 2.668 -10.066 1.00 0.00 H new ATOM 0 HA TRP A 8 2.249 0.244 -11.160 1.00 0.00 H new ATOM 0 HB2 TRP A 8 4.372 0.831 -10.187 1.00 0.00 H new ATOM 0 HB3 TRP A 8 3.620 2.235 -10.916 1.00 0.00 H new ATOM 0 HD1 TRP A 8 2.614 4.097 -9.197 1.00 0.00 H new ATOM 0 HE1 TRP A 8 3.422 4.848 -6.871 1.00 0.00 H new ATOM 0 HE3 TRP A 8 5.473 0.020 -7.987 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 5.140 3.835 -4.805 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 6.726 -0.025 -5.854 1.00 0.00 H new ATOM 0 HH2 TRP A 8 6.559 1.864 -4.252 1.00 0.00 H new ATOM 121 N LEU A 9 1.692 0.061 -7.904 1.00 0.00 N ATOM 122 CA LEU A 9 1.417 -0.887 -6.830 1.00 0.00 C ATOM 123 C LEU A 9 0.205 -1.756 -7.153 1.00 0.00 C ATOM 124 O LEU A 9 0.270 -2.968 -6.992 1.00 0.00 O ATOM 125 CB LEU A 9 1.188 -0.164 -5.495 1.00 0.00 C ATOM 126 CG LEU A 9 2.459 0.441 -4.891 1.00 0.00 C ATOM 127 CD1 LEU A 9 2.082 1.266 -3.658 1.00 0.00 C ATOM 128 CD2 LEU A 9 3.456 -0.652 -4.489 1.00 0.00 C ATOM 0 H LEU A 9 1.563 1.036 -7.635 1.00 0.00 H new ATOM 0 HA LEU A 9 2.294 -1.528 -6.739 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.455 0.629 -5.644 1.00 0.00 H new ATOM 0 HB3 LEU A 9 0.757 -0.867 -4.782 1.00 0.00 H new ATOM 0 HG LEU A 9 2.933 1.074 -5.641 1.00 0.00 H new ATOM 0 HD11 LEU A 9 2.982 1.700 -3.222 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.398 2.064 -3.949 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.597 0.622 -2.924 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.348 -0.192 -4.064 1.00 0.00 H new ATOM 0 HD22 LEU A 9 2.998 -1.308 -3.749 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.732 -1.234 -5.368 1.00 0.00 H new ATOM 140 N ALA A 10 -0.903 -1.152 -7.589 1.00 0.00 N ATOM 141 CA ALA A 10 -2.138 -1.873 -7.863 1.00 0.00 C ATOM 142 C ALA A 10 -1.965 -2.895 -8.995 1.00 0.00 C ATOM 143 O ALA A 10 -2.534 -3.982 -8.924 1.00 0.00 O ATOM 144 CB ALA A 10 -3.255 -0.869 -8.140 1.00 0.00 C ATOM 0 H ALA A 10 -0.964 -0.148 -7.761 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.414 -2.458 -6.985 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.182 -1.404 -8.346 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.392 -0.227 -7.269 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.989 -0.258 -9.003 1.00 0.00 H new ATOM 150 N GLU A 11 -1.154 -2.571 -10.011 1.00 0.00 N ATOM 151 CA GLU A 11 -0.743 -3.501 -11.056 1.00 0.00 C ATOM 152 C GLU A 11 0.080 -4.638 -10.455 1.00 0.00 C ATOM 153 O GLU A 11 -0.214 -5.802 -10.708 1.00 0.00 O ATOM 154 CB GLU A 11 0.084 -2.772 -12.124 1.00 0.00 C ATOM 155 CG GLU A 11 -0.791 -1.913 -13.039 1.00 0.00 C ATOM 156 CD GLU A 11 0.065 -1.033 -13.944 1.00 0.00 C ATOM 157 OE1 GLU A 11 0.530 -1.562 -14.977 1.00 0.00 O ATOM 158 OE2 GLU A 11 0.245 0.152 -13.585 1.00 0.00 O ATOM 0 H GLU A 11 -0.761 -1.637 -10.126 1.00 0.00 H new ATOM 0 HA GLU A 11 -1.637 -3.915 -11.522 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.829 -2.142 -11.638 1.00 0.00 H new ATOM 0 HB3 GLU A 11 0.627 -3.503 -12.723 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -1.428 -2.555 -13.647 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -1.450 -1.288 -12.436 1.00 0.00 H new ATOM 165 N LYS A 12 1.111 -4.296 -9.670 1.00 0.00 N ATOM 166 CA LYS A 12 1.998 -5.255 -9.020 1.00 0.00 C ATOM 167 C LYS A 12 1.202 -6.258 -8.176 1.00 0.00 C ATOM 168 O LYS A 12 1.471 -7.456 -8.223 1.00 0.00 O ATOM 169 CB LYS A 12 3.027 -4.491 -8.174 1.00 0.00 C ATOM 170 CG LYS A 12 4.131 -5.395 -7.614 1.00 0.00 C ATOM 171 CD LYS A 12 5.014 -4.647 -6.605 1.00 0.00 C ATOM 172 CE LYS A 12 5.735 -3.442 -7.221 1.00 0.00 C ATOM 173 NZ LYS A 12 6.661 -2.829 -6.256 1.00 0.00 N ATOM 0 H LYS A 12 1.351 -3.325 -9.469 1.00 0.00 H new ATOM 0 HA LYS A 12 2.526 -5.834 -9.778 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.480 -3.708 -8.782 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.515 -3.997 -7.348 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.682 -6.263 -7.132 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.747 -5.768 -8.432 1.00 0.00 H new ATOM 0 HD2 LYS A 12 4.398 -4.308 -5.772 1.00 0.00 H new ATOM 0 HD3 LYS A 12 5.753 -5.336 -6.196 1.00 0.00 H new ATOM 0 HE2 LYS A 12 6.285 -3.758 -8.108 1.00 0.00 H new ATOM 0 HE3 LYS A 12 5.003 -2.703 -7.547 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 7.136 -2.016 -6.698 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 6.130 -2.508 -5.421 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 7.373 -3.529 -5.965 1.00 0.00 H new ATOM 187 N TYR A 13 0.217 -5.762 -7.418 1.00 0.00 N ATOM 188 CA TYR A 13 -0.670 -6.570 -6.597 1.00 0.00 C ATOM 189 C TYR A 13 -1.509 -7.485 -7.492 1.00 0.00 C ATOM 190 O TYR A 13 -1.584 -8.688 -7.247 1.00 0.00 O ATOM 191 CB TYR A 13 -1.579 -5.665 -5.749 1.00 0.00 C ATOM 192 CG TYR A 13 -0.921 -4.667 -4.804 1.00 0.00 C ATOM 193 CD1 TYR A 13 0.430 -4.776 -4.411 1.00 0.00 C ATOM 194 CD2 TYR A 13 -1.703 -3.614 -4.292 1.00 0.00 C ATOM 195 CE1 TYR A 13 0.976 -3.861 -3.495 1.00 0.00 C ATOM 196 CE2 TYR A 13 -1.153 -2.693 -3.385 1.00 0.00 C ATOM 197 CZ TYR A 13 0.183 -2.828 -2.971 1.00 0.00 C ATOM 198 OH TYR A 13 0.713 -1.953 -2.069 1.00 0.00 O ATOM 0 H TYR A 13 0.016 -4.764 -7.362 1.00 0.00 H new ATOM 0 HA TYR A 13 -0.074 -7.186 -5.923 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.221 -5.106 -6.430 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.228 -6.308 -5.155 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.046 -5.565 -4.816 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.734 -3.514 -4.599 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.009 -3.953 -3.193 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.757 -1.882 -3.006 1.00 0.00 H new ATOM 0 HH TYR A 13 0.031 -1.299 -1.808 1.00 0.00 H new