USER MOD reduce.3.24.130724 H: found=0, std=0, add=104, rem=0, adj=0 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 HD1:sc= -0.0417 X(o=-0.042,f=-0.29) USER MOD Single : A 31 HIS : no HD1:sc= -0.945 K(o=-0.94,f=-2.1) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 22 -8.942 1.695 8.302 1.00 0.00 C HETATM 2 O ACE A 22 -9.153 0.906 9.222 1.00 0.00 O HETATM 3 CH3 ACE A 22 -9.996 2.722 7.910 1.00 0.00 C HETATM 0 H1 ACE A 22 -9.587 3.726 8.026 1.00 0.00 H new HETATM 0 H2 ACE A 22 -10.287 2.566 6.871 1.00 0.00 H new HETATM 0 H3 ACE A 22 -10.870 2.610 8.552 1.00 0.00 H new ATOM 7 N CYS A 23 -7.806 1.707 7.597 1.00 0.00 N ATOM 8 CA CYS A 23 -6.701 0.790 7.844 1.00 0.00 C ATOM 9 C CYS A 23 -5.919 1.223 9.085 1.00 0.00 C ATOM 10 O CYS A 23 -5.908 2.402 9.434 1.00 0.00 O ATOM 11 CB CYS A 23 -5.768 0.752 6.628 1.00 0.00 C ATOM 12 SG CYS A 23 -6.436 0.178 5.037 1.00 0.00 S ATOM 0 H CYS A 23 -7.631 2.361 6.834 1.00 0.00 H new ATOM 0 HA CYS A 23 -7.107 -0.207 8.014 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -5.377 1.758 6.479 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -4.921 0.115 6.881 1.00 0.00 H new ATOM 17 N HIS A 24 -5.251 0.260 9.730 1.00 0.00 N ATOM 18 CA HIS A 24 -4.313 0.500 10.817 1.00 0.00 C ATOM 19 C HIS A 24 -2.892 0.442 10.260 1.00 0.00 C ATOM 20 O HIS A 24 -2.632 -0.279 9.297 1.00 0.00 O ATOM 21 CB HIS A 24 -4.514 -0.529 11.936 1.00 0.00 C ATOM 22 CG HIS A 24 -4.153 -1.943 11.552 1.00 0.00 C ATOM 23 ND1 HIS A 24 -5.092 -2.862 11.113 1.00 0.00 N ATOM 24 CD2 HIS A 24 -2.953 -2.615 11.535 1.00 0.00 C ATOM 25 CE1 HIS A 24 -4.436 -4.005 10.848 1.00 0.00 C ATOM 26 NE2 HIS A 24 -3.128 -3.923 11.092 1.00 0.00 N ATOM 0 H HIS A 24 -5.354 -0.728 9.501 1.00 0.00 H new ATOM 0 HA HIS A 24 -4.488 1.486 11.248 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -3.914 -0.234 12.797 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -5.557 -0.506 12.252 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -2.005 -2.187 11.825 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -4.918 -4.897 10.476 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -2.421 -4.649 10.980 1.00 0.00 H new ATOM 34 N TRP A 25 -1.972 1.198 10.864 1.00 0.00 N ATOM 35 CA TRP A 25 -0.581 1.211 10.450 1.00 0.00 C ATOM 36 C TRP A 25 0.144 0.007 11.051 1.00 0.00 C ATOM 37 O TRP A 25 0.256 -0.103 12.271 1.00 0.00 O ATOM 38 CB TRP A 25 0.080 2.521 10.879 1.00 0.00 C ATOM 39 CG TRP A 25 1.498 2.673 10.425 1.00 0.00 C ATOM 40 CD1 TRP A 25 2.593 2.569 11.208 1.00 0.00 C ATOM 41 CD2 TRP A 25 1.995 2.957 9.084 1.00 0.00 C ATOM 42 NE1 TRP A 25 3.731 2.793 10.459 1.00 0.00 N ATOM 43 CE2 TRP A 25 3.416 3.052 9.141 1.00 0.00 C ATOM 44 CE3 TRP A 25 1.388 3.156 7.827 1.00 0.00 C ATOM 45 CZ2 TRP A 25 4.190 3.357 8.012 1.00 0.00 C ATOM 46 CZ3 TRP A 25 2.154 3.463 6.689 1.00 0.00 C ATOM 47 CH2 TRP A 25 3.553 3.568 6.779 1.00 0.00 C ATOM 0 H TRP A 25 -2.177 1.814 11.651 1.00 0.00 H new ATOM 0 HA TRP A 25 -0.522 1.143 9.364 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -0.505 3.354 10.490 1.00 0.00 H new ATOM 0 HB3 TRP A 25 0.049 2.591 11.966 1.00 0.00 H new ATOM 0 HD1 TRP A 25 2.581 2.344 12.264 1.00 0.00 H new ATOM 0 HE1 TRP A 25 4.680 2.770 10.831 1.00 0.00 H new ATOM 0 HE3 TRP A 25 0.315 3.071 7.737 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 5.265 3.429 8.090 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 1.664 3.619 5.739 1.00 0.00 H new ATOM 0 HH2 TRP A 25 4.136 3.810 5.903 1.00 0.00 H new ATOM 58 N ASP A 26 0.645 -0.881 10.188 1.00 0.00 N ATOM 59 CA ASP A 26 1.421 -2.042 10.582 1.00 0.00 C ATOM 60 C ASP A 26 2.895 -1.642 10.627 1.00 0.00 C ATOM 61 O ASP A 26 3.517 -1.448 9.584 1.00 0.00 O ATOM 62 CB ASP A 26 1.176 -3.180 9.586 1.00 0.00 C ATOM 63 CG ASP A 26 2.116 -4.355 9.828 1.00 0.00 C ATOM 64 OD1 ASP A 26 1.837 -5.125 10.773 1.00 0.00 O ATOM 65 OD2 ASP A 26 3.103 -4.456 9.068 1.00 0.00 O ATOM 0 H ASP A 26 0.516 -0.805 9.179 1.00 0.00 H new ATOM 0 HA ASP A 26 1.122 -2.395 11.569 1.00 0.00 H new ATOM 0 HB2 ASP A 26 0.143 -3.518 9.667 1.00 0.00 H new ATOM 0 HB3 ASP A 26 1.311 -2.809 8.570 1.00 0.00 H new ATOM 70 N LEU A 27 3.441 -1.526 11.842 1.00 0.00 N ATOM 71 CA LEU A 27 4.823 -1.140 12.107 1.00 0.00 C ATOM 72 C LEU A 27 5.829 -2.202 11.648 1.00 0.00 C ATOM 73 O LEU A 27 6.990 -1.870 11.426 1.00 0.00 O ATOM 74 CB LEU A 27 4.994 -0.895 13.614 1.00 0.00 C ATOM 75 CG LEU A 27 4.230 0.337 14.127 1.00 0.00 C ATOM 76 CD1 LEU A 27 4.075 0.247 15.649 1.00 0.00 C ATOM 77 CD2 LEU A 27 4.976 1.632 13.781 1.00 0.00 C ATOM 0 H LEU A 27 2.911 -1.705 12.695 1.00 0.00 H new ATOM 0 HA LEU A 27 5.027 -0.233 11.538 1.00 0.00 H new ATOM 0 HB2 LEU A 27 4.653 -1.776 14.158 1.00 0.00 H new ATOM 0 HB3 LEU A 27 6.054 -0.773 13.836 1.00 0.00 H new ATOM 0 HG LEU A 27 3.252 0.354 13.646 1.00 0.00 H new ATOM 0 HD11 LEU A 27 3.533 1.121 16.012 1.00 0.00 H new ATOM 0 HD12 LEU A 27 3.521 -0.656 15.906 1.00 0.00 H new ATOM 0 HD13 LEU A 27 5.060 0.212 16.114 1.00 0.00 H new ATOM 0 HD21 LEU A 27 4.413 2.487 14.156 1.00 0.00 H new ATOM 0 HD22 LEU A 27 5.964 1.617 14.242 1.00 0.00 H new ATOM 0 HD23 LEU A 27 5.082 1.713 12.699 1.00 0.00 H new ATOM 89 N LEU A 28 5.405 -3.466 11.522 1.00 0.00 N ATOM 90 CA LEU A 28 6.286 -4.575 11.174 1.00 0.00 C ATOM 91 C LEU A 28 6.871 -4.386 9.773 1.00 0.00 C ATOM 92 O LEU A 28 8.061 -4.621 9.569 1.00 0.00 O ATOM 93 CB LEU A 28 5.532 -5.911 11.270 1.00 0.00 C ATOM 94 CG LEU A 28 5.322 -6.424 12.706 1.00 0.00 C ATOM 95 CD1 LEU A 28 4.455 -5.498 13.569 1.00 0.00 C ATOM 96 CD2 LEU A 28 4.658 -7.805 12.641 1.00 0.00 C ATOM 0 H LEU A 28 4.433 -3.744 11.661 1.00 0.00 H new ATOM 0 HA LEU A 28 7.111 -4.592 11.886 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.559 -5.800 10.792 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.081 -6.665 10.705 1.00 0.00 H new ATOM 0 HG LEU A 28 6.304 -6.465 13.177 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.350 -5.923 14.567 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.928 -4.518 13.640 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.470 -5.393 13.114 1.00 0.00 H new ATOM 0 HD21 LEU A 28 4.503 -8.182 13.652 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.697 -7.723 12.133 1.00 0.00 H new ATOM 0 HD23 LEU A 28 5.302 -8.493 12.092 1.00 0.00 H new ATOM 108 N VAL A 29 6.032 -3.963 8.818 1.00 0.00 N ATOM 109 CA VAL A 29 6.403 -3.727 7.427 1.00 0.00 C ATOM 110 C VAL A 29 6.481 -2.223 7.123 1.00 0.00 C ATOM 111 O VAL A 29 7.167 -1.840 6.177 1.00 0.00 O ATOM 112 CB VAL A 29 5.397 -4.443 6.509 1.00 0.00 C ATOM 113 CG1 VAL A 29 5.740 -4.263 5.024 1.00 0.00 C ATOM 114 CG2 VAL A 29 5.342 -5.946 6.815 1.00 0.00 C ATOM 0 H VAL A 29 5.048 -3.771 9.004 1.00 0.00 H new ATOM 0 HA VAL A 29 7.397 -4.135 7.243 1.00 0.00 H new ATOM 0 HB VAL A 29 4.427 -3.986 6.707 1.00 0.00 H new ATOM 0 HG11 VAL A 29 5.003 -4.785 4.414 1.00 0.00 H new ATOM 0 HG12 VAL A 29 5.731 -3.202 4.774 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.730 -4.674 4.827 1.00 0.00 H new ATOM 0 HG21 VAL A 29 4.623 -6.426 6.151 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.328 -6.385 6.661 1.00 0.00 H new ATOM 0 HG23 VAL A 29 5.036 -6.096 7.850 1.00 0.00 H new ATOM 124 N ARG A 30 5.783 -1.387 7.907 1.00 0.00 N ATOM 125 CA ARG A 30 5.641 0.058 7.724 1.00 0.00 C ATOM 126 C ARG A 30 4.753 0.341 6.512 1.00 0.00 C ATOM 127 O ARG A 30 5.175 0.996 5.562 1.00 0.00 O ATOM 128 CB ARG A 30 6.997 0.786 7.673 1.00 0.00 C ATOM 129 CG ARG A 30 7.755 0.650 9.002 1.00 0.00 C ATOM 130 CD ARG A 30 9.272 0.626 8.790 1.00 0.00 C ATOM 131 NE ARG A 30 9.685 -0.549 8.009 1.00 0.00 N ATOM 132 CZ ARG A 30 9.689 -1.817 8.454 1.00 0.00 C ATOM 133 NH1 ARG A 30 9.390 -2.107 9.727 1.00 0.00 N ATOM 134 NH2 ARG A 30 9.988 -2.813 7.610 1.00 0.00 N ATOM 0 H ARG A 30 5.278 -1.722 8.727 1.00 0.00 H new ATOM 0 HA ARG A 30 5.144 0.471 8.602 1.00 0.00 H new ATOM 0 HB2 ARG A 30 7.602 0.376 6.864 1.00 0.00 H new ATOM 0 HB3 ARG A 30 6.837 1.841 7.449 1.00 0.00 H new ATOM 0 HG2 ARG A 30 7.492 1.481 9.657 1.00 0.00 H new ATOM 0 HG3 ARG A 30 7.444 -0.265 9.506 1.00 0.00 H new ATOM 0 HD2 ARG A 30 9.584 1.535 8.275 1.00 0.00 H new ATOM 0 HD3 ARG A 30 9.776 0.618 9.756 1.00 0.00 H new ATOM 0 HE ARG A 30 9.994 -0.389 7.050 1.00 0.00 H new ATOM 0 HH11 ARG A 30 9.154 -1.359 10.379 1.00 0.00 H new ATOM 0 HH12 ARG A 30 9.399 -3.076 10.045 1.00 0.00 H new ATOM 0 HH21 ARG A 30 10.211 -2.607 6.636 1.00 0.00 H new ATOM 0 HH22 ARG A 30 9.993 -3.778 7.941 1.00 0.00 H new ATOM 148 N HIS A 31 3.511 -0.156 6.564 1.00 0.00 N ATOM 149 CA HIS A 31 2.473 0.126 5.579 1.00 0.00 C ATOM 150 C HIS A 31 1.092 0.061 6.229 1.00 0.00 C ATOM 151 O HIS A 31 0.950 -0.440 7.344 1.00 0.00 O ATOM 152 CB HIS A 31 2.589 -0.809 4.365 1.00 0.00 C ATOM 153 CG HIS A 31 2.409 -2.286 4.628 1.00 0.00 C ATOM 154 ND1 HIS A 31 2.038 -2.810 5.856 1.00 0.00 N ATOM 155 CD2 HIS A 31 2.530 -3.376 3.798 1.00 0.00 C ATOM 156 CE1 HIS A 31 1.952 -4.143 5.716 1.00 0.00 C ATOM 157 NE2 HIS A 31 2.241 -4.553 4.482 1.00 0.00 N ATOM 0 H HIS A 31 3.198 -0.778 7.310 1.00 0.00 H new ATOM 0 HA HIS A 31 2.613 1.140 5.206 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.848 -0.502 3.627 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.570 -0.661 3.913 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.811 -3.325 2.756 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.678 -4.811 6.519 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.249 -5.507 4.122 1.00 0.00 H new ATOM 165 N TRP A 32 0.074 0.551 5.516 1.00 0.00 N ATOM 166 CA TRP A 32 -1.317 0.479 5.941 1.00 0.00 C ATOM 167 C TRP A 32 -1.874 -0.921 5.687 1.00 0.00 C ATOM 168 O TRP A 32 -1.594 -1.519 4.648 1.00 0.00 O ATOM 169 CB TRP A 32 -2.138 1.537 5.200 1.00 0.00 C ATOM 170 CG TRP A 32 -1.846 2.946 5.608 1.00 0.00 C ATOM 171 CD1 TRP A 32 -1.158 3.857 4.885 1.00 0.00 C ATOM 172 CD2 TRP A 32 -2.190 3.609 6.860 1.00 0.00 C ATOM 173 NE1 TRP A 32 -1.046 5.034 5.597 1.00 0.00 N ATOM 174 CE2 TRP A 32 -1.659 4.932 6.830 1.00 0.00 C ATOM 175 CE3 TRP A 32 -2.878 3.219 8.028 1.00 0.00 C ATOM 176 CZ2 TRP A 32 -1.803 5.820 7.906 1.00 0.00 C ATOM 177 CZ3 TRP A 32 -3.024 4.100 9.114 1.00 0.00 C ATOM 178 CH2 TRP A 32 -2.488 5.398 9.056 1.00 0.00 C ATOM 0 H TRP A 32 0.200 1.014 4.616 1.00 0.00 H new ATOM 0 HA TRP A 32 -1.379 0.678 7.011 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -1.956 1.437 4.130 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -3.197 1.337 5.363 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -0.756 3.689 3.897 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -0.572 5.871 5.257 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -3.300 2.227 8.089 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -1.392 6.817 7.850 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -3.552 3.777 9.999 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -2.603 6.069 9.894 1.00 0.00 H new ATOM 189 N VAL A 33 -2.661 -1.433 6.640 1.00 0.00 N ATOM 190 CA VAL A 33 -3.300 -2.739 6.582 1.00 0.00 C ATOM 191 C VAL A 33 -4.738 -2.601 7.083 1.00 0.00 C ATOM 192 O VAL A 33 -4.958 -2.193 8.220 1.00 0.00 O ATOM 193 CB VAL A 33 -2.515 -3.750 7.438 1.00 0.00 C ATOM 194 CG1 VAL A 33 -3.200 -5.123 7.449 1.00 0.00 C ATOM 195 CG2 VAL A 33 -1.087 -3.924 6.915 1.00 0.00 C ATOM 0 H VAL A 33 -2.874 -0.927 7.500 1.00 0.00 H new ATOM 0 HA VAL A 33 -3.309 -3.107 5.556 1.00 0.00 H new ATOM 0 HB VAL A 33 -2.488 -3.349 8.451 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -2.621 -5.814 8.062 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -4.204 -5.025 7.862 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -3.262 -5.507 6.431 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -0.556 -4.643 7.539 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -1.117 -4.287 5.888 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -0.569 -2.965 6.946 1.00 0.00 H new ATOM 205 N CYS A 34 -5.711 -2.965 6.240 1.00 0.00 N ATOM 206 CA CYS A 34 -7.119 -3.036 6.602 1.00 0.00 C ATOM 207 C CYS A 34 -7.438 -4.502 6.892 1.00 0.00 C ATOM 208 O CYS A 34 -7.957 -5.221 6.043 1.00 0.00 O ATOM 209 CB CYS A 34 -7.992 -2.483 5.464 1.00 0.00 C ATOM 210 SG CYS A 34 -8.260 -0.688 5.423 1.00 0.00 S ATOM 0 H CYS A 34 -5.531 -3.222 5.269 1.00 0.00 H new ATOM 0 HA CYS A 34 -7.329 -2.429 7.483 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -7.540 -2.779 4.517 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -8.966 -2.969 5.518 1.00 0.00 H new HETATM 215 N NH2 A 35 -7.113 -4.952 8.106 1.00 0.00 N TER 218 NH2 A 35