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= -0.355 X(o=-0.35,f=-0.32) USER MOD Single : A 12 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.101) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 62 N LEU A 6 0.442 5.094 -7.363 1.00 0.00 N ATOM 63 CA LEU A 6 -0.443 4.078 -6.807 1.00 0.00 C ATOM 64 C LEU A 6 -0.740 3.009 -7.859 1.00 0.00 C ATOM 65 O LEU A 6 -0.800 1.828 -7.528 1.00 0.00 O ATOM 66 CB LEU A 6 -1.728 4.761 -6.314 1.00 0.00 C ATOM 67 CG LEU A 6 -2.780 3.796 -5.741 1.00 0.00 C ATOM 68 CD1 LEU A 6 -2.257 3.024 -4.524 1.00 0.00 C ATOM 69 CD2 LEU A 6 -4.022 4.598 -5.336 1.00 0.00 C ATOM 0 HA LEU A 6 0.034 3.579 -5.963 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.466 5.491 -5.548 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.172 5.314 -7.142 1.00 0.00 H new ATOM 0 HG LEU A 6 -3.022 3.067 -6.514 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -3.035 2.356 -4.155 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -1.383 2.439 -4.812 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -1.980 3.727 -3.739 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -4.774 3.923 -4.928 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -3.749 5.335 -4.581 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.427 5.107 -6.210 1.00 0.00 H new ATOM 81 N GLN A 7 -0.920 3.416 -9.123 1.00 0.00 N ATOM 82 CA GLN A 7 -1.165 2.505 -10.232 1.00 0.00 C ATOM 83 C GLN A 7 -0.111 1.401 -10.305 1.00 0.00 C ATOM 84 O GLN A 7 -0.470 0.243 -10.484 1.00 0.00 O ATOM 85 CB GLN A 7 -1.235 3.282 -11.555 1.00 0.00 C ATOM 86 CG GLN A 7 -2.587 3.987 -11.747 1.00 0.00 C ATOM 87 CD GLN A 7 -3.758 3.003 -11.778 1.00 0.00 C ATOM 88 OE1 GLN A 7 -4.707 3.148 -11.010 1.00 0.00 O ATOM 89 NE2 GLN A 7 -3.668 1.987 -12.647 1.00 0.00 N ATOM 0 H GLN A 7 -0.898 4.398 -9.399 1.00 0.00 H new ATOM 0 HA GLN A 7 -2.126 2.021 -10.058 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -0.435 4.022 -11.582 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -1.064 2.597 -12.385 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -2.739 4.703 -10.939 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -2.569 4.555 -12.677 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -2.858 1.913 -13.263 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -4.409 1.288 -12.693 1.00 0.00 H new ATOM 97 N TRP A 8 1.174 1.741 -10.149 1.00 0.00 N ATOM 98 CA TRP A 8 2.257 0.765 -10.179 1.00 0.00 C ATOM 99 C TRP A 8 2.074 -0.321 -9.110 1.00 0.00 C ATOM 100 O TRP A 8 2.243 -1.503 -9.405 1.00 0.00 O ATOM 101 CB TRP A 8 3.612 1.473 -10.064 1.00 0.00 C ATOM 102 CG TRP A 8 3.911 2.154 -8.762 1.00 0.00 C ATOM 103 CD1 TRP A 8 3.446 3.363 -8.378 1.00 0.00 C ATOM 104 CD2 TRP A 8 4.750 1.687 -7.662 1.00 0.00 C ATOM 105 NE1 TRP A 8 3.930 3.679 -7.126 1.00 0.00 N ATOM 106 CE2 TRP A 8 4.754 2.684 -6.643 1.00 0.00 C ATOM 107 CE3 TRP A 8 5.502 0.517 -7.417 1.00 0.00 C ATOM 108 CZ2 TRP A 8 5.470 2.533 -5.446 1.00 0.00 C ATOM 109 CZ3 TRP A 8 6.226 0.356 -6.220 1.00 0.00 C ATOM 110 CH2 TRP A 8 6.214 1.362 -5.238 1.00 0.00 C ATOM 0 H TRP A 8 1.487 2.700 -9.999 1.00 0.00 H new ATOM 0 HA TRP A 8 2.230 0.251 -11.140 1.00 0.00 H new ATOM 0 HB2 TRP A 8 4.396 0.739 -10.251 1.00 0.00 H new ATOM 0 HB3 TRP A 8 3.675 2.216 -10.859 1.00 0.00 H new ATOM 0 HD1 TRP A 8 2.791 3.990 -8.965 1.00 0.00 H new ATOM 0 HE1 TRP A 8 3.707 4.538 -6.622 1.00 0.00 H new ATOM 0 HE3 TRP A 8 5.522 -0.267 -8.160 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 5.449 3.308 -4.694 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 6.795 -0.547 -6.055 1.00 0.00 H new ATOM 0 HH2 TRP A 8 6.777 1.234 -4.325 1.00 0.00 H new ATOM 121 N LEU A 9 1.698 0.069 -7.884 1.00 0.00 N ATOM 122 CA LEU A 9 1.403 -0.869 -6.808 1.00 0.00 C ATOM 123 C LEU A 9 0.197 -1.735 -7.159 1.00 0.00 C ATOM 124 O LEU A 9 0.269 -2.951 -7.034 1.00 0.00 O ATOM 125 CB LEU A 9 1.147 -0.128 -5.488 1.00 0.00 C ATOM 126 CG LEU A 9 2.417 0.441 -4.844 1.00 0.00 C ATOM 127 CD1 LEU A 9 2.024 1.363 -3.685 1.00 0.00 C ATOM 128 CD2 LEU A 9 3.335 -0.671 -4.318 1.00 0.00 C ATOM 0 H LEU A 9 1.592 1.048 -7.617 1.00 0.00 H new ATOM 0 HA LEU A 9 2.273 -1.513 -6.683 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.446 0.687 -5.669 1.00 0.00 H new ATOM 0 HB3 LEU A 9 0.668 -0.810 -4.785 1.00 0.00 H new ATOM 0 HG LEU A 9 2.964 0.996 -5.607 1.00 0.00 H new ATOM 0 HD11 LEU A 9 2.923 1.771 -3.223 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.408 2.179 -4.062 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.461 0.796 -2.944 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.224 -0.227 -3.869 1.00 0.00 H new ATOM 0 HD22 LEU A 9 2.804 -1.257 -3.568 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.630 -1.320 -5.143 1.00 0.00 H new ATOM 140 N ALA A 10 -0.910 -1.119 -7.586 1.00 0.00 N ATOM 141 CA ALA A 10 -2.142 -1.825 -7.912 1.00 0.00 C ATOM 142 C ALA A 10 -1.924 -2.865 -9.019 1.00 0.00 C ATOM 143 O ALA A 10 -2.378 -4.002 -8.896 1.00 0.00 O ATOM 144 CB ALA A 10 -3.217 -0.806 -8.287 1.00 0.00 C ATOM 0 H ALA A 10 -0.971 -0.109 -7.714 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.476 -2.383 -7.037 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.142 -1.327 -8.532 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.391 -0.134 -7.446 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.886 -0.229 -9.150 1.00 0.00 H new ATOM 150 N GLU A 11 -1.200 -2.487 -10.078 1.00 0.00 N ATOM 151 CA GLU A 11 -0.772 -3.383 -11.143 1.00 0.00 C ATOM 152 C GLU A 11 0.021 -4.554 -10.563 1.00 0.00 C ATOM 153 O GLU A 11 -0.293 -5.705 -10.854 1.00 0.00 O ATOM 154 CB GLU A 11 0.087 -2.621 -12.162 1.00 0.00 C ATOM 155 CG GLU A 11 -0.754 -1.693 -13.044 1.00 0.00 C ATOM 156 CD GLU A 11 0.137 -0.773 -13.872 1.00 0.00 C ATOM 157 OE1 GLU A 11 0.679 -1.267 -14.884 1.00 0.00 O ATOM 158 OE2 GLU A 11 0.264 0.407 -13.478 1.00 0.00 O ATOM 0 H GLU A 11 -0.891 -1.525 -10.216 1.00 0.00 H new ATOM 0 HA GLU A 11 -1.656 -3.773 -11.647 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.840 -2.035 -11.635 1.00 0.00 H new ATOM 0 HB3 GLU A 11 0.620 -3.334 -12.791 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -1.385 -2.287 -13.706 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -1.419 -1.096 -12.420 1.00 0.00 H new ATOM 165 N LYS A 12 1.042 -4.258 -9.747 1.00 0.00 N ATOM 166 CA LYS A 12 1.901 -5.262 -9.132 1.00 0.00 C ATOM 167 C LYS A 12 1.091 -6.250 -8.286 1.00 0.00 C ATOM 168 O LYS A 12 1.327 -7.454 -8.362 1.00 0.00 O ATOM 169 CB LYS A 12 3.012 -4.565 -8.329 1.00 0.00 C ATOM 170 CG LYS A 12 4.074 -5.537 -7.795 1.00 0.00 C ATOM 171 CD LYS A 12 3.769 -6.031 -6.372 1.00 0.00 C ATOM 172 CE LYS A 12 4.825 -7.028 -5.884 1.00 0.00 C ATOM 173 NZ LYS A 12 4.779 -8.290 -6.643 1.00 0.00 N ATOM 0 H LYS A 12 1.292 -3.301 -9.497 1.00 0.00 H new ATOM 0 HA LYS A 12 2.374 -5.857 -9.913 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.496 -3.820 -8.961 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.565 -4.030 -7.491 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.145 -6.394 -8.465 1.00 0.00 H new ATOM 0 HG3 LYS A 12 5.047 -5.045 -7.803 1.00 0.00 H new ATOM 0 HD2 LYS A 12 3.729 -5.180 -5.692 1.00 0.00 H new ATOM 0 HD3 LYS A 12 2.786 -6.502 -6.352 1.00 0.00 H new ATOM 0 HE2 LYS A 12 5.816 -6.583 -5.978 1.00 0.00 H new ATOM 0 HE3 LYS A 12 4.668 -7.235 -4.825 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 5.372 -9.001 -6.170 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 3.798 -8.632 -6.689 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 5.134 -8.129 -7.607 1.00 0.00 H new ATOM 187 N TYR A 13 0.138 -5.747 -7.491 1.00 0.00 N ATOM 188 CA TYR A 13 -0.714 -6.557 -6.630 1.00 0.00 C ATOM 189 C TYR A 13 -1.525 -7.553 -7.462 1.00 0.00 C ATOM 190 O TYR A 13 -1.585 -8.731 -7.114 1.00 0.00 O ATOM 191 CB TYR A 13 -1.650 -5.665 -5.801 1.00 0.00 C ATOM 192 CG TYR A 13 -1.025 -4.628 -4.878 1.00 0.00 C ATOM 193 CD1 TYR A 13 0.312 -4.722 -4.437 1.00 0.00 C ATOM 194 CD2 TYR A 13 -1.834 -3.578 -4.404 1.00 0.00 C ATOM 195 CE1 TYR A 13 0.819 -3.791 -3.514 1.00 0.00 C ATOM 196 CE2 TYR A 13 -1.323 -2.642 -3.488 1.00 0.00 C ATOM 197 CZ TYR A 13 -0.001 -2.760 -3.028 1.00 0.00 C ATOM 198 OH TYR A 13 0.489 -1.872 -2.116 1.00 0.00 O ATOM 0 H TYR A 13 -0.061 -4.748 -7.432 1.00 0.00 H new ATOM 0 HA TYR A 13 -0.076 -7.116 -5.946 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.309 -5.141 -6.493 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.278 -6.316 -5.193 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.948 -5.512 -4.810 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.855 -3.491 -4.747 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.842 -3.869 -3.178 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.947 -1.833 -3.138 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.207 -1.222 -1.885 1.00 0.00 H new