USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 88 hydrogens (5 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 9 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 4.522 -4.297 -4.163 1.00 0.00 C HETATM 2 O ACE A 1 5.004 -3.285 -3.693 1.00 0.00 O HETATM 3 CH3 ACE A 1 4.493 -5.605 -3.369 1.00 0.00 C HETATM 0 H1 ACE A 1 3.460 -5.928 -3.238 1.00 0.00 H new HETATM 0 H2 ACE A 1 5.047 -6.372 -3.910 1.00 0.00 H new HETATM 0 H3 ACE A 1 4.951 -5.448 -2.392 1.00 0.00 H new ATOM 7 N CYS A 2 4.010 -4.313 -5.364 1.00 0.00 N ATOM 8 CA CYS A 2 4.007 -3.072 -6.194 1.00 0.00 C ATOM 9 C CYS A 2 2.624 -2.413 -6.141 1.00 0.00 C ATOM 10 O CYS A 2 1.786 -2.639 -6.992 1.00 0.00 O ATOM 11 CB CYS A 2 4.324 -3.543 -7.620 1.00 0.00 C ATOM 12 SG CYS A 2 5.924 -4.398 -7.649 1.00 0.00 S ATOM 0 H CYS A 2 3.593 -5.132 -5.807 1.00 0.00 H new ATOM 0 HA CYS A 2 4.729 -2.335 -5.842 1.00 0.00 H new ATOM 0 HB2 CYS A 2 3.539 -4.211 -7.974 1.00 0.00 H new ATOM 0 HB3 CYS A 2 4.346 -2.689 -8.297 1.00 0.00 H new ATOM 17 N ARG A 3 2.376 -1.601 -5.144 1.00 0.00 N ATOM 18 CA ARG A 3 1.044 -0.935 -5.033 1.00 0.00 C ATOM 19 C ARG A 3 1.214 0.565 -4.753 1.00 0.00 C ATOM 20 O ARG A 3 0.343 1.205 -4.195 1.00 0.00 O ATOM 21 CB ARG A 3 0.355 -1.628 -3.854 1.00 0.00 C ATOM 22 CG ARG A 3 -0.183 -2.990 -4.302 1.00 0.00 C ATOM 23 CD ARG A 3 -0.905 -3.666 -3.133 1.00 0.00 C ATOM 24 NE ARG A 3 -2.192 -2.928 -2.999 1.00 0.00 N ATOM 25 CZ ARG A 3 -2.387 -2.136 -1.979 1.00 0.00 C ATOM 26 NH1 ARG A 3 -2.131 -2.555 -0.770 1.00 0.00 N ATOM 27 NH2 ARG A 3 -2.838 -0.927 -2.169 1.00 0.00 N ATOM 0 H ARG A 3 3.038 -1.371 -4.403 1.00 0.00 H new ATOM 0 HA ARG A 3 0.465 -1.017 -5.953 1.00 0.00 H new ATOM 0 HB2 ARG A 3 1.060 -1.756 -3.032 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -0.460 -1.008 -3.481 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -0.867 -2.864 -5.141 1.00 0.00 H new ATOM 0 HG3 ARG A 3 0.636 -3.619 -4.650 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -1.075 -4.724 -3.332 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -0.317 -3.605 -2.217 1.00 0.00 H new ATOM 0 HE ARG A 3 -2.921 -3.041 -3.704 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -1.779 -3.501 -0.622 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -2.283 -1.937 0.027 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -3.038 -0.600 -3.114 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -2.990 -0.308 -1.372 1.00 0.00 H new ATOM 41 N VAL A 4 2.327 1.130 -5.139 1.00 0.00 N ATOM 42 CA VAL A 4 2.556 2.588 -4.900 1.00 0.00 C ATOM 43 C VAL A 4 2.990 3.265 -6.211 1.00 0.00 C ATOM 44 O VAL A 4 3.236 2.605 -7.201 1.00 0.00 O ATOM 45 CB VAL A 4 3.651 2.649 -3.822 1.00 0.00 C ATOM 46 CG1 VAL A 4 4.784 1.680 -4.165 1.00 0.00 C ATOM 47 CG2 VAL A 4 4.211 4.071 -3.723 1.00 0.00 C ATOM 0 H VAL A 4 3.090 0.645 -5.611 1.00 0.00 H new ATOM 0 HA VAL A 4 1.661 3.115 -4.569 1.00 0.00 H new ATOM 0 HB VAL A 4 3.213 2.365 -2.865 1.00 0.00 H new ATOM 0 HG11 VAL A 4 5.553 1.732 -3.394 1.00 0.00 H new ATOM 0 HG12 VAL A 4 4.391 0.665 -4.217 1.00 0.00 H new ATOM 0 HG13 VAL A 4 5.216 1.952 -5.128 1.00 0.00 H new ATOM 0 HG21 VAL A 4 4.986 4.104 -2.957 1.00 0.00 H new ATOM 0 HG22 VAL A 4 4.637 4.362 -4.683 1.00 0.00 H new ATOM 0 HG23 VAL A 4 3.409 4.760 -3.458 1.00 0.00 H new ATOM 57 N VAL A 5 3.062 4.572 -6.235 1.00 0.00 N ATOM 58 CA VAL A 5 3.452 5.268 -7.497 1.00 0.00 C ATOM 59 C VAL A 5 4.647 6.212 -7.290 1.00 0.00 C ATOM 60 O VAL A 5 5.785 5.861 -7.543 1.00 0.00 O ATOM 61 CB VAL A 5 2.199 6.044 -7.910 1.00 0.00 C ATOM 62 CG1 VAL A 5 2.493 6.885 -9.155 1.00 0.00 C ATOM 63 CG2 VAL A 5 1.077 5.054 -8.226 1.00 0.00 C ATOM 0 H VAL A 5 2.869 5.183 -5.441 1.00 0.00 H new ATOM 0 HA VAL A 5 3.777 4.563 -8.262 1.00 0.00 H new ATOM 0 HB VAL A 5 1.898 6.702 -7.095 1.00 0.00 H new ATOM 0 HG11 VAL A 5 1.597 7.434 -9.443 1.00 0.00 H new ATOM 0 HG12 VAL A 5 3.296 7.589 -8.937 1.00 0.00 H new ATOM 0 HG13 VAL A 5 2.796 6.231 -9.973 1.00 0.00 H new ATOM 0 HG21 VAL A 5 0.181 5.601 -8.521 1.00 0.00 H new ATOM 0 HG22 VAL A 5 1.388 4.400 -9.041 1.00 0.00 H new ATOM 0 HG23 VAL A 5 0.861 4.454 -7.342 1.00 0.00 H new ATOM 73 N ARG A 6 4.395 7.412 -6.849 1.00 0.00 N ATOM 74 CA ARG A 6 5.509 8.392 -6.667 1.00 0.00 C ATOM 75 C ARG A 6 6.332 8.047 -5.431 1.00 0.00 C ATOM 76 O ARG A 6 5.833 7.972 -4.325 1.00 0.00 O ATOM 77 CB ARG A 6 4.817 9.748 -6.501 1.00 0.00 C ATOM 78 CG ARG A 6 5.803 10.871 -6.824 1.00 0.00 C ATOM 79 CD ARG A 6 5.410 12.132 -6.059 1.00 0.00 C ATOM 80 NE ARG A 6 4.397 12.795 -6.920 1.00 0.00 N ATOM 81 CZ ARG A 6 4.508 14.062 -7.194 1.00 0.00 C ATOM 82 NH1 ARG A 6 5.673 14.561 -7.511 1.00 0.00 N ATOM 83 NH2 ARG A 6 3.456 14.831 -7.149 1.00 0.00 N ATOM 0 H ARG A 6 3.467 7.760 -6.606 1.00 0.00 H new ATOM 0 HA ARG A 6 6.202 8.388 -7.508 1.00 0.00 H new ATOM 0 HB2 ARG A 6 3.952 9.809 -7.161 1.00 0.00 H new ATOM 0 HB3 ARG A 6 4.448 9.857 -5.481 1.00 0.00 H new ATOM 0 HG2 ARG A 6 6.815 10.569 -6.553 1.00 0.00 H new ATOM 0 HG3 ARG A 6 5.806 11.069 -7.896 1.00 0.00 H new ATOM 0 HD2 ARG A 6 4.999 11.889 -5.079 1.00 0.00 H new ATOM 0 HD3 ARG A 6 6.272 12.778 -5.892 1.00 0.00 H new ATOM 0 HE ARG A 6 3.616 12.258 -7.296 1.00 0.00 H new ATOM 0 HH11 ARG A 6 6.495 13.957 -7.544 1.00 0.00 H new ATOM 0 HH12 ARG A 6 5.761 15.554 -7.726 1.00 0.00 H new ATOM 0 HH21 ARG A 6 2.548 14.439 -6.899 1.00 0.00 H new ATOM 0 HH22 ARG A 6 3.541 15.825 -7.363 1.00 0.00 H new ATOM 97 N GLY A 7 7.598 7.796 -5.645 1.00 0.00 N ATOM 98 CA GLY A 7 8.507 7.403 -4.540 1.00 0.00 C ATOM 99 C GLY A 7 8.851 5.939 -4.766 1.00 0.00 C ATOM 100 O GLY A 7 9.967 5.498 -4.579 1.00 0.00 O ATOM 0 H GLY A 7 8.044 7.850 -6.561 1.00 0.00 H new ATOM 0 HA2 GLY A 7 9.407 8.018 -4.540 1.00 0.00 H new ATOM 0 HA3 GLY A 7 8.025 7.544 -3.572 1.00 0.00 H new ATOM 104 N ASP A 8 7.880 5.200 -5.219 1.00 0.00 N ATOM 105 CA ASP A 8 8.074 3.772 -5.532 1.00 0.00 C ATOM 106 C ASP A 8 6.972 3.382 -6.504 1.00 0.00 C ATOM 107 O ASP A 8 5.867 3.081 -6.108 1.00 0.00 O ATOM 108 CB ASP A 8 7.951 3.025 -4.205 1.00 0.00 C ATOM 109 CG ASP A 8 9.325 2.970 -3.536 1.00 0.00 C ATOM 110 OD1 ASP A 8 10.173 2.243 -4.029 1.00 0.00 O ATOM 111 OD2 ASP A 8 9.511 3.660 -2.548 1.00 0.00 O ATOM 0 H ASP A 8 6.935 5.543 -5.388 1.00 0.00 H new ATOM 0 HA ASP A 8 9.038 3.543 -5.986 1.00 0.00 H new ATOM 0 HB2 ASP A 8 7.235 3.528 -3.555 1.00 0.00 H new ATOM 0 HB3 ASP A 8 7.574 2.016 -4.374 1.00 0.00 H new ATOM 116 N TYR A 9 7.243 3.431 -7.770 1.00 0.00 N ATOM 117 CA TYR A 9 6.178 3.112 -8.761 1.00 0.00 C ATOM 118 C TYR A 9 5.971 1.606 -8.860 1.00 0.00 C ATOM 119 O TYR A 9 6.870 0.825 -8.621 1.00 0.00 O ATOM 120 CB TYR A 9 6.690 3.673 -10.089 1.00 0.00 C ATOM 121 CG TYR A 9 6.499 5.168 -10.090 1.00 0.00 C ATOM 122 CD1 TYR A 9 5.299 5.720 -10.551 1.00 0.00 C ATOM 123 CD2 TYR A 9 7.516 6.001 -9.613 1.00 0.00 C ATOM 124 CE1 TYR A 9 5.116 7.108 -10.537 1.00 0.00 C ATOM 125 CE2 TYR A 9 7.334 7.388 -9.600 1.00 0.00 C ATOM 126 CZ TYR A 9 6.134 7.941 -10.061 1.00 0.00 C ATOM 127 OH TYR A 9 5.956 9.310 -10.048 1.00 0.00 O ATOM 0 H TYR A 9 8.150 3.677 -8.166 1.00 0.00 H new ATOM 0 HA TYR A 9 5.216 3.541 -8.479 1.00 0.00 H new ATOM 0 HB2 TYR A 9 7.744 3.427 -10.222 1.00 0.00 H new ATOM 0 HB3 TYR A 9 6.150 3.223 -10.922 1.00 0.00 H new ATOM 0 HD1 TYR A 9 4.514 5.075 -10.918 1.00 0.00 H new ATOM 0 HD2 TYR A 9 8.441 5.574 -9.255 1.00 0.00 H new ATOM 0 HE1 TYR A 9 4.190 7.535 -10.893 1.00 0.00 H new ATOM 0 HE2 TYR A 9 8.120 8.032 -9.234 1.00 0.00 H new ATOM 0 HH TYR A 9 6.758 9.741 -9.686 1.00 0.00 H new ATOM 137 N LEU A 10 4.776 1.199 -9.188 1.00 0.00 N ATOM 138 CA LEU A 10 4.481 -0.255 -9.281 1.00 0.00 C ATOM 139 C LEU A 10 4.626 -0.738 -10.722 1.00 0.00 C ATOM 140 O LEU A 10 3.789 -1.456 -11.233 1.00 0.00 O ATOM 141 CB LEU A 10 3.029 -0.382 -8.815 1.00 0.00 C ATOM 142 CG LEU A 10 2.113 0.384 -9.777 1.00 0.00 C ATOM 143 CD1 LEU A 10 0.986 -0.534 -10.247 1.00 0.00 C ATOM 144 CD2 LEU A 10 1.519 1.597 -9.063 1.00 0.00 C ATOM 0 H LEU A 10 3.990 1.814 -9.396 1.00 0.00 H new ATOM 0 HA LEU A 10 5.163 -0.857 -8.681 1.00 0.00 H new ATOM 0 HB2 LEU A 10 2.738 -1.432 -8.778 1.00 0.00 H new ATOM 0 HB3 LEU A 10 2.925 0.013 -7.805 1.00 0.00 H new ATOM 0 HG LEU A 10 2.692 0.719 -10.638 1.00 0.00 H new ATOM 0 HD11 LEU A 10 0.335 0.010 -10.931 1.00 0.00 H new ATOM 0 HD12 LEU A 10 1.410 -1.397 -10.760 1.00 0.00 H new ATOM 0 HD13 LEU A 10 0.408 -0.871 -9.386 1.00 0.00 H new ATOM 0 HD21 LEU A 10 0.868 2.140 -9.748 1.00 0.00 H new ATOM 0 HD22 LEU A 10 0.941 1.265 -8.201 1.00 0.00 H new ATOM 0 HD23 LEU A 10 2.323 2.253 -8.730 1.00 0.00 H new ATOM 156 N ASP A 11 5.690 -0.365 -11.375 1.00 0.00 N ATOM 157 CA ASP A 11 5.892 -0.820 -12.775 1.00 0.00 C ATOM 158 C ASP A 11 6.678 -2.126 -12.736 1.00 0.00 C ATOM 159 O ASP A 11 7.783 -2.227 -13.232 1.00 0.00 O ATOM 160 CB ASP A 11 6.689 0.296 -13.459 1.00 0.00 C ATOM 161 CG ASP A 11 6.992 -0.106 -14.902 1.00 0.00 C ATOM 162 OD1 ASP A 11 6.075 -0.546 -15.578 1.00 0.00 O ATOM 163 OD2 ASP A 11 8.134 0.032 -15.308 1.00 0.00 O ATOM 0 H ASP A 11 6.426 0.234 -11.000 1.00 0.00 H new ATOM 0 HA ASP A 11 4.962 -1.004 -13.314 1.00 0.00 H new ATOM 0 HB2 ASP A 11 6.122 1.226 -13.441 1.00 0.00 H new ATOM 0 HB3 ASP A 11 7.618 0.478 -12.918 1.00 0.00 H new ATOM 168 N CYS A 12 6.103 -3.120 -12.117 1.00 0.00 N ATOM 169 CA CYS A 12 6.782 -4.435 -11.992 1.00 0.00 C ATOM 170 C CYS A 12 6.303 -5.384 -13.095 1.00 0.00 C ATOM 171 O CYS A 12 6.192 -6.575 -12.886 1.00 0.00 O ATOM 172 CB CYS A 12 6.367 -4.952 -10.610 1.00 0.00 C ATOM 173 SG CYS A 12 6.825 -3.740 -9.337 1.00 0.00 S ATOM 0 H CYS A 12 5.179 -3.073 -11.688 1.00 0.00 H new ATOM 0 HA CYS A 12 7.865 -4.361 -12.093 1.00 0.00 H new ATOM 0 HB2 CYS A 12 5.292 -5.130 -10.586 1.00 0.00 H new ATOM 0 HB3 CYS A 12 6.853 -5.907 -10.408 1.00 0.00 H new HETATM 178 N NH2 A 13 6.012 -4.900 -14.271 1.00 0.00 N TER 181 NH2 A 13