USER MOD reduce.3.24.130724 H: found=0, std=0, add=104, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 104 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 24 HIS : no HE2:sc= 0.59 K(o=0.59,f=-2.3!) USER MOD Single : A 31 HIS : no HD1:sc= -0.496 X(o=-0.5,f=-0.3) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 22 -8.388 -0.765 9.061 1.00 0.00 C HETATM 2 O ACE A 22 -7.530 -1.551 9.461 1.00 0.00 O HETATM 3 CH3 ACE A 22 -9.860 -1.033 9.348 1.00 0.00 C HETATM 0 H1 ACE A 22 -10.274 -0.208 9.928 1.00 0.00 H new HETATM 0 H2 ACE A 22 -10.403 -1.124 8.407 1.00 0.00 H new HETATM 0 H3 ACE A 22 -9.958 -1.959 9.914 1.00 0.00 H new ATOM 7 N CYS A 23 -8.111 0.344 8.364 1.00 0.00 N ATOM 8 CA CYS A 23 -6.772 0.774 7.982 1.00 0.00 C ATOM 9 C CYS A 23 -5.976 1.193 9.215 1.00 0.00 C ATOM 10 O CYS A 23 -6.079 2.333 9.664 1.00 0.00 O ATOM 11 CB CYS A 23 -6.861 1.904 6.952 1.00 0.00 C ATOM 12 SG CYS A 23 -7.664 1.487 5.378 1.00 0.00 S ATOM 0 H CYS A 23 -8.839 0.982 8.043 1.00 0.00 H new ATOM 0 HA CYS A 23 -6.243 -0.059 7.520 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -7.400 2.737 7.402 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -5.851 2.255 6.740 1.00 0.00 H new ATOM 17 N HIS A 24 -5.179 0.258 9.746 1.00 0.00 N ATOM 18 CA HIS A 24 -4.279 0.476 10.868 1.00 0.00 C ATOM 19 C HIS A 24 -2.837 0.343 10.386 1.00 0.00 C ATOM 20 O HIS A 24 -2.539 -0.492 9.531 1.00 0.00 O ATOM 21 CB HIS A 24 -4.590 -0.513 11.997 1.00 0.00 C ATOM 22 CG HIS A 24 -4.350 -1.957 11.634 1.00 0.00 C ATOM 23 ND1 HIS A 24 -5.289 -2.723 10.962 1.00 0.00 N ATOM 24 CD2 HIS A 24 -3.275 -2.791 11.831 1.00 0.00 C ATOM 25 CE1 HIS A 24 -4.760 -3.946 10.799 1.00 0.00 C ATOM 26 NE2 HIS A 24 -3.532 -4.055 11.310 1.00 0.00 N ATOM 0 H HIS A 24 -5.147 -0.698 9.391 1.00 0.00 H new ATOM 0 HA HIS A 24 -4.419 1.481 11.267 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -3.980 -0.261 12.864 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -5.632 -0.393 12.294 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -6.210 -2.415 10.650 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -2.357 -2.504 12.323 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -5.275 -4.757 10.306 1.00 0.00 H new ATOM 34 N TRP A 25 -1.943 1.172 10.932 1.00 0.00 N ATOM 35 CA TRP A 25 -0.541 1.172 10.558 1.00 0.00 C ATOM 36 C TRP A 25 0.172 -0.023 11.187 1.00 0.00 C ATOM 37 O TRP A 25 0.348 -0.070 12.404 1.00 0.00 O ATOM 38 CB TRP A 25 0.113 2.485 10.998 1.00 0.00 C ATOM 39 CG TRP A 25 1.576 2.580 10.693 1.00 0.00 C ATOM 40 CD1 TRP A 25 2.576 2.498 11.597 1.00 0.00 C ATOM 41 CD2 TRP A 25 2.225 2.758 9.399 1.00 0.00 C ATOM 42 NE1 TRP A 25 3.795 2.629 10.965 1.00 0.00 N ATOM 43 CE2 TRP A 25 3.635 2.799 9.604 1.00 0.00 C ATOM 44 CE3 TRP A 25 1.765 2.896 8.074 1.00 0.00 C ATOM 45 CZ2 TRP A 25 4.540 2.985 8.549 1.00 0.00 C ATOM 46 CZ3 TRP A 25 2.661 3.106 7.010 1.00 0.00 C ATOM 47 CH2 TRP A 25 4.047 3.151 7.246 1.00 0.00 C ATOM 0 H TRP A 25 -2.180 1.860 11.647 1.00 0.00 H new ATOM 0 HA TRP A 25 -0.459 1.087 9.474 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -0.402 3.314 10.512 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -0.031 2.606 12.072 1.00 0.00 H new ATOM 0 HD1 TRP A 25 2.441 2.351 12.658 1.00 0.00 H new ATOM 0 HE1 TRP A 25 4.697 2.604 11.441 1.00 0.00 H new ATOM 0 HE3 TRP A 25 0.706 2.840 7.872 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 5.603 3.000 8.737 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 2.283 3.233 6.006 1.00 0.00 H new ATOM 0 HH2 TRP A 25 4.730 3.313 6.426 1.00 0.00 H new ATOM 58 N ASP A 26 0.606 -0.970 10.348 1.00 0.00 N ATOM 59 CA ASP A 26 1.478 -2.056 10.754 1.00 0.00 C ATOM 60 C ASP A 26 2.917 -1.579 10.572 1.00 0.00 C ATOM 61 O ASP A 26 3.452 -1.616 9.466 1.00 0.00 O ATOM 62 CB ASP A 26 1.184 -3.310 9.926 1.00 0.00 C ATOM 63 CG ASP A 26 2.176 -4.426 10.244 1.00 0.00 C ATOM 64 OD1 ASP A 26 1.989 -5.069 11.299 1.00 0.00 O ATOM 65 OD2 ASP A 26 3.110 -4.609 9.435 1.00 0.00 O ATOM 0 H ASP A 26 0.354 -0.996 9.360 1.00 0.00 H new ATOM 0 HA ASP A 26 1.312 -2.325 11.797 1.00 0.00 H new ATOM 0 HB2 ASP A 26 0.169 -3.653 10.128 1.00 0.00 H new ATOM 0 HB3 ASP A 26 1.233 -3.068 8.864 1.00 0.00 H new ATOM 70 N LEU A 27 3.531 -1.131 11.671 1.00 0.00 N ATOM 71 CA LEU A 27 4.908 -0.654 11.711 1.00 0.00 C ATOM 72 C LEU A 27 5.944 -1.757 11.466 1.00 0.00 C ATOM 73 O LEU A 27 7.101 -1.441 11.194 1.00 0.00 O ATOM 74 CB LEU A 27 5.178 0.091 13.030 1.00 0.00 C ATOM 75 CG LEU A 27 5.396 -0.792 14.275 1.00 0.00 C ATOM 76 CD1 LEU A 27 5.759 0.113 15.458 1.00 0.00 C ATOM 77 CD2 LEU A 27 4.167 -1.627 14.653 1.00 0.00 C ATOM 0 H LEU A 27 3.068 -1.091 12.579 1.00 0.00 H new ATOM 0 HA LEU A 27 5.024 0.043 10.881 1.00 0.00 H new ATOM 0 HB2 LEU A 27 6.059 0.718 12.896 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.339 0.758 13.225 1.00 0.00 H new ATOM 0 HG LEU A 27 6.196 -1.493 14.036 1.00 0.00 H new ATOM 0 HD11 LEU A 27 5.917 -0.497 16.348 1.00 0.00 H new ATOM 0 HD12 LEU A 27 6.672 0.663 15.229 1.00 0.00 H new ATOM 0 HD13 LEU A 27 4.947 0.817 15.640 1.00 0.00 H new ATOM 0 HD21 LEU A 27 4.391 -2.224 15.537 1.00 0.00 H new ATOM 0 HD22 LEU A 27 3.328 -0.964 14.865 1.00 0.00 H new ATOM 0 HD23 LEU A 27 3.907 -2.287 13.826 1.00 0.00 H new ATOM 89 N LEU A 28 5.554 -3.035 11.567 1.00 0.00 N ATOM 90 CA LEU A 28 6.459 -4.163 11.381 1.00 0.00 C ATOM 91 C LEU A 28 6.967 -4.194 9.938 1.00 0.00 C ATOM 92 O LEU A 28 8.173 -4.232 9.706 1.00 0.00 O ATOM 93 CB LEU A 28 5.760 -5.481 11.748 1.00 0.00 C ATOM 94 CG LEU A 28 5.127 -5.499 13.150 1.00 0.00 C ATOM 95 CD1 LEU A 28 4.494 -6.872 13.396 1.00 0.00 C ATOM 96 CD2 LEU A 28 6.151 -5.205 14.253 1.00 0.00 C ATOM 0 H LEU A 28 4.596 -3.310 11.781 1.00 0.00 H new ATOM 0 HA LEU A 28 7.315 -4.043 12.045 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.984 -5.683 11.010 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.484 -6.293 11.680 1.00 0.00 H new ATOM 0 HG LEU A 28 4.372 -4.714 13.186 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.043 -6.892 14.388 1.00 0.00 H new ATOM 0 HD12 LEU A 28 3.727 -7.059 12.645 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.261 -7.643 13.330 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.657 -5.229 15.224 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.939 -5.958 14.228 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.587 -4.219 14.092 1.00 0.00 H new ATOM 108 N VAL A 29 6.037 -4.159 8.977 1.00 0.00 N ATOM 109 CA VAL A 29 6.331 -4.114 7.552 1.00 0.00 C ATOM 110 C VAL A 29 6.454 -2.654 7.096 1.00 0.00 C ATOM 111 O VAL A 29 7.235 -2.373 6.190 1.00 0.00 O ATOM 112 CB VAL A 29 5.237 -4.876 6.786 1.00 0.00 C ATOM 113 CG1 VAL A 29 5.394 -4.756 5.265 1.00 0.00 C ATOM 114 CG2 VAL A 29 5.239 -6.361 7.171 1.00 0.00 C ATOM 0 H VAL A 29 5.037 -4.161 9.180 1.00 0.00 H new ATOM 0 HA VAL A 29 7.284 -4.600 7.342 1.00 0.00 H new ATOM 0 HB VAL A 29 4.289 -4.418 7.068 1.00 0.00 H new ATOM 0 HG11 VAL A 29 4.597 -5.312 4.772 1.00 0.00 H new ATOM 0 HG12 VAL A 29 5.338 -3.707 4.975 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.359 -5.164 4.966 1.00 0.00 H new ATOM 0 HG21 VAL A 29 4.457 -6.881 6.618 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.208 -6.798 6.929 1.00 0.00 H new ATOM 0 HG23 VAL A 29 5.053 -6.460 8.241 1.00 0.00 H new ATOM 124 N ARG A 30 5.697 -1.747 7.736 1.00 0.00 N ATOM 125 CA ARG A 30 5.655 -0.301 7.520 1.00 0.00 C ATOM 126 C ARG A 30 4.677 0.027 6.394 1.00 0.00 C ATOM 127 O ARG A 30 5.050 0.633 5.392 1.00 0.00 O ATOM 128 CB ARG A 30 7.045 0.326 7.302 1.00 0.00 C ATOM 129 CG ARG A 30 8.020 0.009 8.448 1.00 0.00 C ATOM 130 CD ARG A 30 9.470 0.122 7.975 1.00 0.00 C ATOM 131 NE ARG A 30 9.774 -0.936 7.003 1.00 0.00 N ATOM 132 CZ ARG A 30 10.976 -1.156 6.452 1.00 0.00 C ATOM 133 NH1 ARG A 30 12.030 -0.391 6.771 1.00 0.00 N ATOM 134 NH2 ARG A 30 11.123 -2.155 5.572 1.00 0.00 N ATOM 0 H ARG A 30 5.052 -2.033 8.472 1.00 0.00 H new ATOM 0 HA ARG A 30 5.290 0.160 8.438 1.00 0.00 H new ATOM 0 HB2 ARG A 30 7.462 -0.039 6.363 1.00 0.00 H new ATOM 0 HB3 ARG A 30 6.942 1.407 7.206 1.00 0.00 H new ATOM 0 HG2 ARG A 30 7.849 0.695 9.277 1.00 0.00 H new ATOM 0 HG3 ARG A 30 7.833 -0.997 8.823 1.00 0.00 H new ATOM 0 HD2 ARG A 30 9.637 1.100 7.522 1.00 0.00 H new ATOM 0 HD3 ARG A 30 10.145 0.046 8.828 1.00 0.00 H new ATOM 0 HE ARG A 30 9.010 -1.552 6.725 1.00 0.00 H new ATOM 0 HH11 ARG A 30 11.923 0.370 7.441 1.00 0.00 H new ATOM 0 HH12 ARG A 30 12.939 -0.571 6.343 1.00 0.00 H new ATOM 0 HH21 ARG A 30 10.324 -2.740 5.327 1.00 0.00 H new ATOM 0 HH22 ARG A 30 12.034 -2.331 5.147 1.00 0.00 H new ATOM 148 N HIS A 31 3.415 -0.383 6.569 1.00 0.00 N ATOM 149 CA HIS A 31 2.328 -0.096 5.644 1.00 0.00 C ATOM 150 C HIS A 31 0.991 -0.035 6.379 1.00 0.00 C ATOM 151 O HIS A 31 0.887 -0.452 7.531 1.00 0.00 O ATOM 152 CB HIS A 31 2.298 -1.115 4.496 1.00 0.00 C ATOM 153 CG HIS A 31 1.975 -2.533 4.896 1.00 0.00 C ATOM 154 ND1 HIS A 31 1.431 -3.443 4.001 1.00 0.00 N ATOM 155 CD2 HIS A 31 2.124 -3.234 6.068 1.00 0.00 C ATOM 156 CE1 HIS A 31 1.295 -4.611 4.649 1.00 0.00 C ATOM 157 NE2 HIS A 31 1.704 -4.552 5.917 1.00 0.00 N ATOM 0 H HIS A 31 3.122 -0.934 7.376 1.00 0.00 H new ATOM 0 HA HIS A 31 2.505 0.885 5.203 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.563 -0.787 3.761 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.269 -1.108 4.001 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.515 -2.818 6.985 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.896 -5.504 4.192 1.00 0.00 H new ATOM 0 HE2 HIS A 31 1.708 -5.298 6.613 1.00 0.00 H new ATOM 165 N TRP A 32 -0.032 0.477 5.688 1.00 0.00 N ATOM 166 CA TRP A 32 -1.403 0.518 6.172 1.00 0.00 C ATOM 167 C TRP A 32 -2.105 -0.786 5.805 1.00 0.00 C ATOM 168 O TRP A 32 -2.281 -1.085 4.626 1.00 0.00 O ATOM 169 CB TRP A 32 -2.129 1.728 5.576 1.00 0.00 C ATOM 170 CG TRP A 32 -1.675 3.044 6.124 1.00 0.00 C ATOM 171 CD1 TRP A 32 -0.784 3.881 5.549 1.00 0.00 C ATOM 172 CD2 TRP A 32 -2.048 3.667 7.388 1.00 0.00 C ATOM 173 NE1 TRP A 32 -0.577 4.977 6.361 1.00 0.00 N ATOM 174 CE2 TRP A 32 -1.332 4.893 7.515 1.00 0.00 C ATOM 175 CE3 TRP A 32 -2.914 3.316 8.444 1.00 0.00 C ATOM 176 CZ2 TRP A 32 -1.467 5.726 8.635 1.00 0.00 C ATOM 177 CZ3 TRP A 32 -3.063 4.146 9.571 1.00 0.00 C ATOM 178 CH2 TRP A 32 -2.340 5.349 9.668 1.00 0.00 C ATOM 0 H TRP A 32 0.079 0.881 4.758 1.00 0.00 H new ATOM 0 HA TRP A 32 -1.413 0.623 7.257 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -1.986 1.728 4.495 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -3.199 1.621 5.756 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -0.305 3.717 4.595 1.00 0.00 H new ATOM 0 HE1 TRP A 32 0.052 5.749 6.138 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -3.473 2.394 8.387 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -0.906 6.647 8.702 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -3.736 3.858 10.365 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -2.456 5.981 10.536 1.00 0.00 H new ATOM 189 N VAL A 33 -2.506 -1.553 6.825 1.00 0.00 N ATOM 190 CA VAL A 33 -3.216 -2.812 6.681 1.00 0.00 C ATOM 191 C VAL A 33 -4.698 -2.530 6.915 1.00 0.00 C ATOM 192 O VAL A 33 -5.101 -2.248 8.042 1.00 0.00 O ATOM 193 CB VAL A 33 -2.658 -3.839 7.681 1.00 0.00 C ATOM 194 CG1 VAL A 33 -3.450 -5.153 7.636 1.00 0.00 C ATOM 195 CG2 VAL A 33 -1.193 -4.145 7.354 1.00 0.00 C ATOM 0 H VAL A 33 -2.337 -1.300 7.799 1.00 0.00 H new ATOM 0 HA VAL A 33 -3.084 -3.235 5.685 1.00 0.00 H new ATOM 0 HB VAL A 33 -2.745 -3.406 8.677 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -3.029 -5.856 8.355 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -4.493 -4.958 7.887 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -3.391 -5.579 6.634 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -0.805 -4.873 8.067 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -1.123 -4.552 6.345 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -0.607 -3.228 7.417 1.00 0.00 H new ATOM 205 N CYS A 34 -5.497 -2.607 5.845 1.00 0.00 N ATOM 206 CA CYS A 34 -6.925 -2.327 5.859 1.00 0.00 C ATOM 207 C CYS A 34 -7.690 -3.645 5.923 1.00 0.00 C ATOM 208 O CYS A 34 -8.247 -4.109 4.931 1.00 0.00 O ATOM 209 CB CYS A 34 -7.292 -1.485 4.631 1.00 0.00 C ATOM 210 SG CYS A 34 -6.437 0.111 4.469 1.00 0.00 S ATOM 0 H CYS A 34 -5.152 -2.874 4.923 1.00 0.00 H new ATOM 0 HA CYS A 34 -7.200 -1.746 6.739 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -7.088 -2.075 3.737 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -8.366 -1.298 4.652 1.00 0.00 H new HETATM 215 N NH2 A 35 -7.716 -4.254 7.112 1.00 0.00 N TER 218 NH2 A 35