USER MOD reduce.3.24.130724 H: found=0, std=0, add=104, rem=0, adj=2 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= 0.621 K(o=0.62,f=-2.4!) USER MOD Single : A 31 HIS : no HE2:sc= -0.616 K(o=-0.62,f=-2.1) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 22 -8.519 -0.658 9.098 1.00 0.00 C HETATM 2 O ACE A 22 -7.672 -1.453 9.503 1.00 0.00 O HETATM 3 CH3 ACE A 22 -9.992 -0.891 9.403 1.00 0.00 C HETATM 0 H1 ACE A 22 -10.383 -0.048 9.972 1.00 0.00 H new HETATM 0 H2 ACE A 22 -10.546 -0.987 8.469 1.00 0.00 H new HETATM 0 H3 ACE A 22 -10.103 -1.805 9.986 1.00 0.00 H new ATOM 7 N CYS A 23 -8.226 0.432 8.379 1.00 0.00 N ATOM 8 CA CYS A 23 -6.882 0.826 7.978 1.00 0.00 C ATOM 9 C CYS A 23 -6.071 1.263 9.194 1.00 0.00 C ATOM 10 O CYS A 23 -6.156 2.415 9.617 1.00 0.00 O ATOM 11 CB CYS A 23 -6.953 1.926 6.915 1.00 0.00 C ATOM 12 SG CYS A 23 -7.770 1.476 5.357 1.00 0.00 S ATOM 0 H CYS A 23 -8.944 1.080 8.053 1.00 0.00 H new ATOM 0 HA CYS A 23 -6.372 -0.030 7.537 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -7.475 2.783 7.342 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -5.938 2.251 6.689 1.00 0.00 H new ATOM 17 N HIS A 24 -5.281 0.332 9.739 1.00 0.00 N ATOM 18 CA HIS A 24 -4.345 0.565 10.829 1.00 0.00 C ATOM 19 C HIS A 24 -2.928 0.351 10.305 1.00 0.00 C ATOM 20 O HIS A 24 -2.698 -0.537 9.484 1.00 0.00 O ATOM 21 CB HIS A 24 -4.657 -0.367 12.006 1.00 0.00 C ATOM 22 CG HIS A 24 -4.478 -1.832 11.697 1.00 0.00 C ATOM 23 ND1 HIS A 24 -5.442 -2.582 11.042 1.00 0.00 N ATOM 24 CD2 HIS A 24 -3.438 -2.702 11.928 1.00 0.00 C ATOM 25 CE1 HIS A 24 -4.959 -3.829 10.915 1.00 0.00 C ATOM 26 NE2 HIS A 24 -3.740 -3.970 11.440 1.00 0.00 N ATOM 0 H HIS A 24 -5.280 -0.636 9.418 1.00 0.00 H new ATOM 0 HA HIS A 24 -4.437 1.588 11.195 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -4.013 -0.103 12.845 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -5.685 -0.198 12.327 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -6.350 -2.249 10.717 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -2.514 -2.438 12.420 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -5.500 -4.633 10.438 1.00 0.00 H new ATOM 34 N TRP A 25 -1.978 1.170 10.766 1.00 0.00 N ATOM 35 CA TRP A 25 -0.600 1.094 10.317 1.00 0.00 C ATOM 36 C TRP A 25 0.133 -0.030 11.046 1.00 0.00 C ATOM 37 O TRP A 25 0.227 -0.017 12.272 1.00 0.00 O ATOM 38 CB TRP A 25 0.101 2.435 10.540 1.00 0.00 C ATOM 39 CG TRP A 25 1.508 2.485 10.028 1.00 0.00 C ATOM 40 CD1 TRP A 25 2.616 2.190 10.742 1.00 0.00 C ATOM 41 CD2 TRP A 25 1.979 2.831 8.693 1.00 0.00 C ATOM 42 NE1 TRP A 25 3.740 2.358 9.959 1.00 0.00 N ATOM 43 CE2 TRP A 25 3.402 2.770 8.686 1.00 0.00 C ATOM 44 CE3 TRP A 25 1.347 3.203 7.489 1.00 0.00 C ATOM 45 CZ2 TRP A 25 4.159 3.092 7.550 1.00 0.00 C ATOM 46 CZ3 TRP A 25 2.095 3.513 6.338 1.00 0.00 C ATOM 47 CH2 TRP A 25 3.498 3.464 6.369 1.00 0.00 C ATOM 0 H TRP A 25 -2.150 1.899 11.458 1.00 0.00 H new ATOM 0 HA TRP A 25 -0.587 0.873 9.250 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -0.478 3.220 10.055 1.00 0.00 H new ATOM 0 HB3 TRP A 25 0.107 2.656 11.607 1.00 0.00 H new ATOM 0 HD1 TRP A 25 2.622 1.870 11.773 1.00 0.00 H new ATOM 0 HE1 TRP A 25 4.695 2.199 10.279 1.00 0.00 H new ATOM 0 HE3 TRP A 25 0.269 3.251 7.449 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 5.238 3.054 7.584 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 1.587 3.790 5.426 1.00 0.00 H new ATOM 0 HH2 TRP A 25 4.068 3.712 5.486 1.00 0.00 H new ATOM 58 N ASP A 26 0.670 -0.984 10.281 1.00 0.00 N ATOM 59 CA ASP A 26 1.544 -2.029 10.786 1.00 0.00 C ATOM 60 C ASP A 26 2.985 -1.525 10.710 1.00 0.00 C ATOM 61 O ASP A 26 3.527 -1.355 9.620 1.00 0.00 O ATOM 62 CB ASP A 26 1.360 -3.304 9.961 1.00 0.00 C ATOM 63 CG ASP A 26 2.421 -4.346 10.302 1.00 0.00 C ATOM 64 OD1 ASP A 26 2.398 -4.831 11.454 1.00 0.00 O ATOM 65 OD2 ASP A 26 3.245 -4.630 9.407 1.00 0.00 O ATOM 0 H ASP A 26 0.502 -1.047 9.277 1.00 0.00 H new ATOM 0 HA ASP A 26 1.300 -2.267 11.821 1.00 0.00 H new ATOM 0 HB2 ASP A 26 0.369 -3.718 10.145 1.00 0.00 H new ATOM 0 HB3 ASP A 26 1.413 -3.063 8.899 1.00 0.00 H new ATOM 70 N LEU A 27 3.592 -1.300 11.881 1.00 0.00 N ATOM 71 CA LEU A 27 4.965 -0.836 12.030 1.00 0.00 C ATOM 72 C LEU A 27 5.979 -1.860 11.513 1.00 0.00 C ATOM 73 O LEU A 27 7.040 -1.469 11.035 1.00 0.00 O ATOM 74 CB LEU A 27 5.243 -0.546 13.513 1.00 0.00 C ATOM 75 CG LEU A 27 4.431 0.631 14.079 1.00 0.00 C ATOM 76 CD1 LEU A 27 4.457 0.579 15.611 1.00 0.00 C ATOM 77 CD2 LEU A 27 5.005 1.978 13.622 1.00 0.00 C ATOM 0 H LEU A 27 3.122 -1.442 12.775 1.00 0.00 H new ATOM 0 HA LEU A 27 5.077 0.070 11.434 1.00 0.00 H new ATOM 0 HB2 LEU A 27 5.023 -1.440 14.096 1.00 0.00 H new ATOM 0 HB3 LEU A 27 6.305 -0.336 13.640 1.00 0.00 H new ATOM 0 HG LEU A 27 3.410 0.543 13.709 1.00 0.00 H new ATOM 0 HD11 LEU A 27 3.882 1.413 16.013 1.00 0.00 H new ATOM 0 HD12 LEU A 27 4.020 -0.360 15.951 1.00 0.00 H new ATOM 0 HD13 LEU A 27 5.487 0.647 15.960 1.00 0.00 H new ATOM 0 HD21 LEU A 27 4.408 2.789 14.040 1.00 0.00 H new ATOM 0 HD22 LEU A 27 6.035 2.071 13.967 1.00 0.00 H new ATOM 0 HD23 LEU A 27 4.981 2.033 12.534 1.00 0.00 H new ATOM 89 N LEU A 28 5.670 -3.159 11.623 1.00 0.00 N ATOM 90 CA LEU A 28 6.597 -4.238 11.298 1.00 0.00 C ATOM 91 C LEU A 28 7.044 -4.160 9.837 1.00 0.00 C ATOM 92 O LEU A 28 8.241 -4.136 9.558 1.00 0.00 O ATOM 93 CB LEU A 28 5.963 -5.604 11.606 1.00 0.00 C ATOM 94 CG LEU A 28 5.465 -5.764 13.054 1.00 0.00 C ATOM 95 CD1 LEU A 28 4.830 -7.149 13.212 1.00 0.00 C ATOM 96 CD2 LEU A 28 6.598 -5.605 14.075 1.00 0.00 C ATOM 0 H LEU A 28 4.759 -3.488 11.944 1.00 0.00 H new ATOM 0 HA LEU A 28 7.483 -4.123 11.922 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.125 -5.763 10.927 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.694 -6.385 11.398 1.00 0.00 H new ATOM 0 HG LEU A 28 4.734 -4.978 13.247 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.474 -7.272 14.235 1.00 0.00 H new ATOM 0 HD12 LEU A 28 3.992 -7.246 12.522 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.572 -7.917 12.991 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.200 -5.726 15.082 1.00 0.00 H new ATOM 0 HD22 LEU A 28 7.361 -6.362 13.893 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.040 -4.614 13.976 1.00 0.00 H new ATOM 108 N VAL A 29 6.080 -4.109 8.911 1.00 0.00 N ATOM 109 CA VAL A 29 6.330 -3.998 7.480 1.00 0.00 C ATOM 110 C VAL A 29 6.408 -2.525 7.065 1.00 0.00 C ATOM 111 O VAL A 29 7.047 -2.215 6.062 1.00 0.00 O ATOM 112 CB VAL A 29 5.239 -4.757 6.705 1.00 0.00 C ATOM 113 CG1 VAL A 29 5.452 -4.677 5.188 1.00 0.00 C ATOM 114 CG2 VAL A 29 5.203 -6.238 7.110 1.00 0.00 C ATOM 0 H VAL A 29 5.088 -4.145 9.145 1.00 0.00 H new ATOM 0 HA VAL A 29 7.291 -4.452 7.239 1.00 0.00 H new ATOM 0 HB VAL A 29 4.294 -4.277 6.959 1.00 0.00 H new ATOM 0 HG11 VAL A 29 4.659 -5.226 4.680 1.00 0.00 H new ATOM 0 HG12 VAL A 29 5.431 -3.634 4.872 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.417 -5.114 4.933 1.00 0.00 H new ATOM 0 HG21 VAL A 29 4.423 -6.750 6.547 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.168 -6.698 6.894 1.00 0.00 H new ATOM 0 HG23 VAL A 29 4.993 -6.319 8.177 1.00 0.00 H new ATOM 124 N ARG A 30 5.771 -1.626 7.834 1.00 0.00 N ATOM 125 CA ARG A 30 5.708 -0.188 7.601 1.00 0.00 C ATOM 126 C ARG A 30 4.758 0.105 6.439 1.00 0.00 C ATOM 127 O ARG A 30 5.149 0.711 5.443 1.00 0.00 O ATOM 128 CB ARG A 30 7.102 0.444 7.419 1.00 0.00 C ATOM 129 CG ARG A 30 8.021 0.150 8.612 1.00 0.00 C ATOM 130 CD ARG A 30 9.430 0.695 8.372 1.00 0.00 C ATOM 131 NE ARG A 30 10.096 -0.035 7.286 1.00 0.00 N ATOM 132 CZ ARG A 30 11.328 0.229 6.827 1.00 0.00 C ATOM 133 NH1 ARG A 30 12.063 1.216 7.359 1.00 0.00 N ATOM 134 NH2 ARG A 30 11.830 -0.504 5.824 1.00 0.00 N ATOM 0 H ARG A 30 5.264 -1.904 8.674 1.00 0.00 H new ATOM 0 HA ARG A 30 5.303 0.290 8.493 1.00 0.00 H new ATOM 0 HB2 ARG A 30 7.558 0.061 6.506 1.00 0.00 H new ATOM 0 HB3 ARG A 30 6.999 1.522 7.296 1.00 0.00 H new ATOM 0 HG2 ARG A 30 7.604 0.597 9.514 1.00 0.00 H new ATOM 0 HG3 ARG A 30 8.068 -0.926 8.782 1.00 0.00 H new ATOM 0 HD2 ARG A 30 9.377 1.755 8.124 1.00 0.00 H new ATOM 0 HD3 ARG A 30 10.018 0.611 9.286 1.00 0.00 H new ATOM 0 HE ARG A 30 9.583 -0.800 6.848 1.00 0.00 H new ATOM 0 HH11 ARG A 30 11.687 1.777 8.123 1.00 0.00 H new ATOM 0 HH12 ARG A 30 12.999 1.406 7.000 1.00 0.00 H new ATOM 0 HH21 ARG A 30 11.276 -1.256 5.415 1.00 0.00 H new ATOM 0 HH22 ARG A 30 12.766 -0.309 5.469 1.00 0.00 H new ATOM 148 N HIS A 31 3.500 -0.332 6.580 1.00 0.00 N ATOM 149 CA HIS A 31 2.434 -0.072 5.620 1.00 0.00 C ATOM 150 C HIS A 31 1.075 -0.032 6.314 1.00 0.00 C ATOM 151 O HIS A 31 0.949 -0.458 7.461 1.00 0.00 O ATOM 152 CB HIS A 31 2.456 -1.107 4.483 1.00 0.00 C ATOM 153 CG HIS A 31 2.212 -2.547 4.876 1.00 0.00 C ATOM 154 ND1 HIS A 31 1.878 -2.950 6.160 1.00 0.00 N ATOM 155 CD2 HIS A 31 2.235 -3.705 4.135 1.00 0.00 C ATOM 156 CE1 HIS A 31 1.723 -4.285 6.136 1.00 0.00 C ATOM 157 NE2 HIS A 31 1.927 -4.807 4.927 1.00 0.00 N ATOM 0 H HIS A 31 3.195 -0.885 7.381 1.00 0.00 H new ATOM 0 HA HIS A 31 2.606 0.908 5.176 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.704 -0.822 3.748 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.425 -1.048 3.987 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.770 -2.344 6.974 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.462 -3.753 3.080 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.461 -4.872 7.004 1.00 0.00 H new ATOM 165 N TRP A 32 0.056 0.450 5.595 1.00 0.00 N ATOM 166 CA TRP A 32 -1.332 0.368 6.024 1.00 0.00 C ATOM 167 C TRP A 32 -1.849 -1.057 5.837 1.00 0.00 C ATOM 168 O TRP A 32 -1.512 -1.719 4.856 1.00 0.00 O ATOM 169 CB TRP A 32 -2.193 1.354 5.230 1.00 0.00 C ATOM 170 CG TRP A 32 -1.982 2.794 5.580 1.00 0.00 C ATOM 171 CD1 TRP A 32 -1.353 3.714 4.818 1.00 0.00 C ATOM 172 CD2 TRP A 32 -2.373 3.487 6.802 1.00 0.00 C ATOM 173 NE1 TRP A 32 -1.322 4.926 5.476 1.00 0.00 N ATOM 174 CE2 TRP A 32 -1.933 4.841 6.711 1.00 0.00 C ATOM 175 CE3 TRP A 32 -3.040 3.106 7.984 1.00 0.00 C ATOM 176 CZ2 TRP A 32 -2.141 5.766 7.744 1.00 0.00 C ATOM 177 CZ3 TRP A 32 -3.248 4.024 9.031 1.00 0.00 C ATOM 178 CH2 TRP A 32 -2.801 5.351 8.912 1.00 0.00 C ATOM 0 H TRP A 32 0.179 0.910 4.693 1.00 0.00 H new ATOM 0 HA TRP A 32 -1.392 0.631 7.080 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -1.989 1.219 4.168 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -3.243 1.106 5.387 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -0.936 3.529 3.839 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -0.902 5.775 5.099 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -3.398 2.092 8.088 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -1.798 6.785 7.643 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -3.754 3.707 9.931 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -2.965 6.051 9.718 1.00 0.00 H new ATOM 189 N VAL A 33 -2.675 -1.512 6.783 1.00 0.00 N ATOM 190 CA VAL A 33 -3.351 -2.798 6.755 1.00 0.00 C ATOM 191 C VAL A 33 -4.834 -2.526 6.988 1.00 0.00 C ATOM 192 O VAL A 33 -5.238 -2.225 8.109 1.00 0.00 O ATOM 193 CB VAL A 33 -2.756 -3.733 7.823 1.00 0.00 C ATOM 194 CG1 VAL A 33 -3.473 -5.090 7.822 1.00 0.00 C ATOM 195 CG2 VAL A 33 -1.265 -3.968 7.557 1.00 0.00 C ATOM 0 H VAL A 33 -2.895 -0.969 7.618 1.00 0.00 H new ATOM 0 HA VAL A 33 -3.218 -3.302 5.798 1.00 0.00 H new ATOM 0 HB VAL A 33 -2.889 -3.253 8.792 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -3.035 -5.734 8.585 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -4.532 -4.942 8.036 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -3.362 -5.559 6.844 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -0.859 -4.631 8.321 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -1.138 -4.425 6.575 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -0.736 -3.015 7.585 1.00 0.00 H new ATOM 205 N CYS A 34 -5.636 -2.626 5.923 1.00 0.00 N ATOM 206 CA CYS A 34 -7.064 -2.339 5.935 1.00 0.00 C ATOM 207 C CYS A 34 -7.836 -3.652 6.036 1.00 0.00 C ATOM 208 O CYS A 34 -8.405 -4.132 5.058 1.00 0.00 O ATOM 209 CB CYS A 34 -7.434 -1.524 4.690 1.00 0.00 C ATOM 210 SG CYS A 34 -6.565 0.060 4.480 1.00 0.00 S ATOM 0 H CYS A 34 -5.295 -2.917 5.007 1.00 0.00 H new ATOM 0 HA CYS A 34 -7.332 -1.735 6.802 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -7.244 -2.138 3.810 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -8.506 -1.326 4.716 1.00 0.00 H new HETATM 215 N NH2 A 35 -7.853 -4.236 7.236 1.00 0.00 N TER 218 NH2 A 35