USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 96 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 3 HIS : no HD1:sc= -4.13! C(o=-4.1!,f=-4.1!) USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 42.195 27.544 26.537 1.00 0.00 C HETATM 2 O ACE A 1 41.329 27.648 27.384 1.00 0.00 O HETATM 3 CH3 ACE A 1 43.373 26.587 26.723 1.00 0.00 C HETATM 0 H1 ACE A 1 43.377 25.854 25.916 1.00 0.00 H new HETATM 0 H2 ACE A 1 44.306 27.151 26.706 1.00 0.00 H new HETATM 0 H3 ACE A 1 43.277 26.073 27.679 1.00 0.00 H new ATOM 7 N CYS A 2 42.155 28.242 25.432 1.00 0.00 N ATOM 8 CA CYS A 2 41.030 29.192 25.186 1.00 0.00 C ATOM 9 C CYS A 2 39.835 28.436 24.589 1.00 0.00 C ATOM 10 O CYS A 2 39.915 27.886 23.508 1.00 0.00 O ATOM 11 CB CYS A 2 41.586 30.215 24.192 1.00 0.00 C ATOM 12 SG CYS A 2 40.346 31.499 23.895 1.00 0.00 S ATOM 0 H CYS A 2 42.853 28.195 24.689 1.00 0.00 H new ATOM 0 HA CYS A 2 40.677 29.673 26.098 1.00 0.00 H new ATOM 0 HB2 CYS A 2 42.500 30.660 24.585 1.00 0.00 H new ATOM 0 HB3 CYS A 2 41.848 29.723 23.255 1.00 0.00 H new ATOM 17 N HIS A 3 38.737 28.391 25.298 1.00 0.00 N ATOM 18 CA HIS A 3 37.531 27.651 24.795 1.00 0.00 C ATOM 19 C HIS A 3 36.551 28.600 24.084 1.00 0.00 C ATOM 20 O HIS A 3 35.975 29.477 24.692 1.00 0.00 O ATOM 21 CB HIS A 3 36.881 27.058 26.052 1.00 0.00 C ATOM 22 CG HIS A 3 36.504 28.159 27.010 1.00 0.00 C ATOM 23 ND1 HIS A 3 35.263 28.776 26.977 1.00 0.00 N ATOM 24 CD2 HIS A 3 37.195 28.764 28.032 1.00 0.00 C ATOM 25 CE1 HIS A 3 35.247 29.707 27.948 1.00 0.00 C ATOM 26 NE2 HIS A 3 36.399 29.741 28.622 1.00 0.00 N ATOM 0 H HIS A 3 38.619 28.836 26.208 1.00 0.00 H new ATOM 0 HA HIS A 3 37.803 26.888 24.065 1.00 0.00 H new ATOM 0 HB2 HIS A 3 35.995 26.486 25.777 1.00 0.00 H new ATOM 0 HB3 HIS A 3 37.570 26.366 26.535 1.00 0.00 H new ATOM 0 HD2 HIS A 3 38.203 28.518 28.332 1.00 0.00 H new ATOM 0 HE1 HIS A 3 34.404 30.349 28.157 1.00 0.00 H new ATOM 0 HE2 HIS A 3 36.643 30.352 29.402 1.00 0.00 H new ATOM 34 N TRP A 4 36.354 28.418 22.803 1.00 0.00 N ATOM 35 CA TRP A 4 35.404 29.298 22.043 1.00 0.00 C ATOM 36 C TRP A 4 34.081 28.557 21.800 1.00 0.00 C ATOM 37 O TRP A 4 33.564 28.529 20.700 1.00 0.00 O ATOM 38 CB TRP A 4 36.128 29.582 20.719 1.00 0.00 C ATOM 39 CG TRP A 4 35.307 30.486 19.845 1.00 0.00 C ATOM 40 CD1 TRP A 4 35.082 30.286 18.527 1.00 0.00 C ATOM 41 CD2 TRP A 4 34.604 31.717 20.193 1.00 0.00 C ATOM 42 NE1 TRP A 4 34.285 31.309 18.045 1.00 0.00 N ATOM 43 CE2 TRP A 4 33.962 32.215 19.034 1.00 0.00 C ATOM 44 CE3 TRP A 4 34.457 32.439 21.388 1.00 0.00 C ATOM 45 CZ2 TRP A 4 33.203 33.385 19.062 1.00 0.00 C ATOM 46 CZ3 TRP A 4 33.694 33.613 21.420 1.00 0.00 C ATOM 47 CH2 TRP A 4 33.068 34.086 20.260 1.00 0.00 C ATOM 0 H TRP A 4 36.810 27.696 22.245 1.00 0.00 H new ATOM 0 HA TRP A 4 35.152 30.215 22.576 1.00 0.00 H new ATOM 0 HB2 TRP A 4 37.095 30.043 20.920 1.00 0.00 H new ATOM 0 HB3 TRP A 4 36.324 28.645 20.198 1.00 0.00 H new ATOM 0 HD1 TRP A 4 35.463 29.460 17.944 1.00 0.00 H new ATOM 0 HE1 TRP A 4 33.974 31.384 17.076 1.00 0.00 H new ATOM 0 HE3 TRP A 4 34.936 32.086 22.289 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 32.724 33.745 18.163 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 33.588 34.158 22.346 1.00 0.00 H new ATOM 0 HH2 TRP A 4 32.482 34.992 20.293 1.00 0.00 H new ATOM 58 N LEU A 5 33.535 27.953 22.822 1.00 0.00 N ATOM 59 CA LEU A 5 32.252 27.202 22.653 1.00 0.00 C ATOM 60 C LEU A 5 31.026 28.085 22.938 1.00 0.00 C ATOM 61 O LEU A 5 30.968 28.790 23.925 1.00 0.00 O ATOM 62 CB LEU A 5 32.329 26.042 23.654 1.00 0.00 C ATOM 63 CG LEU A 5 32.338 26.578 25.091 1.00 0.00 C ATOM 64 CD1 LEU A 5 30.958 26.372 25.722 1.00 0.00 C ATOM 65 CD2 LEU A 5 33.386 25.818 25.909 1.00 0.00 C ATOM 0 H LEU A 5 33.920 27.946 23.767 1.00 0.00 H new ATOM 0 HA LEU A 5 32.133 26.856 21.626 1.00 0.00 H new ATOM 0 HB2 LEU A 5 31.479 25.374 23.513 1.00 0.00 H new ATOM 0 HB3 LEU A 5 33.229 25.455 23.472 1.00 0.00 H new ATOM 0 HG LEU A 5 32.579 27.641 25.081 1.00 0.00 H new ATOM 0 HD11 LEU A 5 30.964 26.753 26.743 1.00 0.00 H new ATOM 0 HD12 LEU A 5 30.208 26.907 25.140 1.00 0.00 H new ATOM 0 HD13 LEU A 5 30.718 25.309 25.733 1.00 0.00 H new ATOM 0 HD21 LEU A 5 33.395 26.197 26.931 1.00 0.00 H new ATOM 0 HD22 LEU A 5 33.141 24.756 25.918 1.00 0.00 H new ATOM 0 HD23 LEU A 5 34.370 25.959 25.461 1.00 0.00 H new ATOM 77 N ARG A 6 30.036 28.011 22.085 1.00 0.00 N ATOM 78 CA ARG A 6 28.775 28.797 22.283 1.00 0.00 C ATOM 79 C ARG A 6 29.035 30.262 22.661 1.00 0.00 C ATOM 80 O ARG A 6 28.210 30.887 23.298 1.00 0.00 O ATOM 81 CB ARG A 6 28.060 28.089 23.434 1.00 0.00 C ATOM 82 CG ARG A 6 26.865 27.304 22.898 1.00 0.00 C ATOM 83 CD ARG A 6 26.056 26.751 24.072 1.00 0.00 C ATOM 84 NE ARG A 6 26.720 25.465 24.421 1.00 0.00 N ATOM 85 CZ ARG A 6 26.122 24.335 24.166 1.00 0.00 C ATOM 86 NH1 ARG A 6 24.945 24.093 24.672 1.00 0.00 N ATOM 87 NH2 ARG A 6 26.700 23.447 23.405 1.00 0.00 N ATOM 0 H ARG A 6 30.046 27.431 21.246 1.00 0.00 H new ATOM 0 HA ARG A 6 28.197 28.832 21.360 1.00 0.00 H new ATOM 0 HB2 ARG A 6 28.750 27.416 23.943 1.00 0.00 H new ATOM 0 HB3 ARG A 6 27.726 28.820 24.171 1.00 0.00 H new ATOM 0 HG2 ARG A 6 26.239 27.949 22.281 1.00 0.00 H new ATOM 0 HG3 ARG A 6 27.207 26.488 22.261 1.00 0.00 H new ATOM 0 HD2 ARG A 6 26.062 27.441 24.916 1.00 0.00 H new ATOM 0 HD3 ARG A 6 25.013 26.595 23.795 1.00 0.00 H new ATOM 0 HE ARG A 6 27.641 25.468 24.859 1.00 0.00 H new ATOM 0 HH11 ARG A 6 24.493 24.788 25.267 1.00 0.00 H new ATOM 0 HH12 ARG A 6 24.476 23.209 24.473 1.00 0.00 H new ATOM 0 HH21 ARG A 6 27.621 23.636 23.009 1.00 0.00 H new ATOM 0 HH22 ARG A 6 26.231 22.563 23.206 1.00 0.00 H new ATOM 101 N GLY A 7 30.145 30.823 22.276 1.00 0.00 N ATOM 102 CA GLY A 7 30.403 32.249 22.632 1.00 0.00 C ATOM 103 C GLY A 7 30.506 32.402 24.147 1.00 0.00 C ATOM 104 O GLY A 7 29.876 33.259 24.739 1.00 0.00 O ATOM 0 H GLY A 7 30.879 30.364 21.736 1.00 0.00 H new ATOM 0 HA2 GLY A 7 31.326 32.588 22.161 1.00 0.00 H new ATOM 0 HA3 GLY A 7 29.600 32.878 22.249 1.00 0.00 H new ATOM 108 N ASP A 8 31.297 31.584 24.779 1.00 0.00 N ATOM 109 CA ASP A 8 31.446 31.686 26.258 1.00 0.00 C ATOM 110 C ASP A 8 32.497 32.738 26.598 1.00 0.00 C ATOM 111 O ASP A 8 32.853 33.562 25.776 1.00 0.00 O ATOM 112 CB ASP A 8 31.906 30.300 26.707 1.00 0.00 C ATOM 113 CG ASP A 8 31.300 29.974 28.075 1.00 0.00 C ATOM 114 OD1 ASP A 8 31.526 30.739 28.999 1.00 0.00 O ATOM 115 OD2 ASP A 8 30.618 28.968 28.174 1.00 0.00 O ATOM 0 H ASP A 8 31.848 30.848 24.337 1.00 0.00 H new ATOM 0 HA ASP A 8 30.521 31.983 26.752 1.00 0.00 H new ATOM 0 HB2 ASP A 8 31.602 29.551 25.976 1.00 0.00 H new ATOM 0 HB3 ASP A 8 32.994 30.268 26.763 1.00 0.00 H new ATOM 120 N MET A 9 32.993 32.720 27.802 1.00 0.00 N ATOM 121 CA MET A 9 34.022 33.727 28.196 1.00 0.00 C ATOM 122 C MET A 9 35.401 33.282 27.702 1.00 0.00 C ATOM 123 O MET A 9 36.183 32.699 28.429 1.00 0.00 O ATOM 124 CB MET A 9 33.969 33.787 29.727 1.00 0.00 C ATOM 125 CG MET A 9 34.271 32.409 30.328 1.00 0.00 C ATOM 126 SD MET A 9 33.276 32.179 31.825 1.00 0.00 S ATOM 127 CE MET A 9 33.622 30.421 32.078 1.00 0.00 C ATOM 0 H MET A 9 32.733 32.055 28.530 1.00 0.00 H new ATOM 0 HA MET A 9 33.835 34.708 27.760 1.00 0.00 H new ATOM 0 HB2 MET A 9 34.691 34.517 30.094 1.00 0.00 H new ATOM 0 HB3 MET A 9 32.984 34.123 30.050 1.00 0.00 H new ATOM 0 HG2 MET A 9 34.046 31.626 29.604 1.00 0.00 H new ATOM 0 HG3 MET A 9 35.332 32.328 30.566 1.00 0.00 H new ATOM 0 HE1 MET A 9 33.096 30.071 32.966 1.00 0.00 H new ATOM 0 HE2 MET A 9 33.285 29.855 31.210 1.00 0.00 H new ATOM 0 HE3 MET A 9 34.694 30.277 32.211 1.00 0.00 H new ATOM 137 N ARG A 10 35.697 33.558 26.458 1.00 0.00 N ATOM 138 CA ARG A 10 37.016 33.163 25.887 1.00 0.00 C ATOM 139 C ARG A 10 38.068 34.224 26.195 1.00 0.00 C ATOM 140 O ARG A 10 38.726 34.738 25.311 1.00 0.00 O ATOM 141 CB ARG A 10 36.791 33.044 24.375 1.00 0.00 C ATOM 142 CG ARG A 10 36.317 34.387 23.809 1.00 0.00 C ATOM 143 CD ARG A 10 36.905 34.589 22.408 1.00 0.00 C ATOM 144 NE ARG A 10 38.038 35.539 22.596 1.00 0.00 N ATOM 145 CZ ARG A 10 37.999 36.721 22.042 1.00 0.00 C ATOM 146 NH1 ARG A 10 38.173 36.845 20.754 1.00 0.00 N ATOM 147 NH2 ARG A 10 37.788 37.779 22.775 1.00 0.00 N ATOM 0 H ARG A 10 35.076 34.043 25.810 1.00 0.00 H new ATOM 0 HA ARG A 10 37.379 32.227 26.312 1.00 0.00 H new ATOM 0 HB2 ARG A 10 37.715 32.739 23.884 1.00 0.00 H new ATOM 0 HB3 ARG A 10 36.050 32.271 24.169 1.00 0.00 H new ATOM 0 HG2 ARG A 10 35.228 34.411 23.765 1.00 0.00 H new ATOM 0 HG3 ARG A 10 36.627 35.200 24.466 1.00 0.00 H new ATOM 0 HD2 ARG A 10 37.248 33.645 21.985 1.00 0.00 H new ATOM 0 HD3 ARG A 10 36.161 34.994 21.723 1.00 0.00 H new ATOM 0 HE ARG A 10 38.844 35.266 23.158 1.00 0.00 H new ATOM 0 HH11 ARG A 10 38.339 36.018 20.180 1.00 0.00 H new ATOM 0 HH12 ARG A 10 38.142 37.768 20.322 1.00 0.00 H new ATOM 0 HH21 ARG A 10 37.653 37.684 23.782 1.00 0.00 H new ATOM 0 HH22 ARG A 10 37.758 38.702 22.342 1.00 0.00 H new ATOM 161 N ARG A 11 38.230 34.554 27.442 1.00 0.00 N ATOM 162 CA ARG A 11 39.244 35.581 27.809 1.00 0.00 C ATOM 163 C ARG A 11 40.641 34.975 27.668 1.00 0.00 C ATOM 164 O ARG A 11 41.210 34.466 28.614 1.00 0.00 O ATOM 165 CB ARG A 11 38.950 35.938 29.271 1.00 0.00 C ATOM 166 CG ARG A 11 37.853 37.008 29.334 1.00 0.00 C ATOM 167 CD ARG A 11 38.350 38.217 30.136 1.00 0.00 C ATOM 168 NE ARG A 11 38.611 37.694 31.506 1.00 0.00 N ATOM 169 CZ ARG A 11 38.666 38.517 32.520 1.00 0.00 C ATOM 170 NH1 ARG A 11 39.485 39.531 32.492 1.00 0.00 N ATOM 171 NH2 ARG A 11 37.901 38.326 33.560 1.00 0.00 N ATOM 0 H ARG A 11 37.706 34.159 28.223 1.00 0.00 H new ATOM 0 HA ARG A 11 39.202 36.465 27.172 1.00 0.00 H new ATOM 0 HB2 ARG A 11 38.635 35.048 29.816 1.00 0.00 H new ATOM 0 HB3 ARG A 11 39.856 36.304 29.755 1.00 0.00 H new ATOM 0 HG2 ARG A 11 37.576 37.318 28.326 1.00 0.00 H new ATOM 0 HG3 ARG A 11 36.957 36.596 29.798 1.00 0.00 H new ATOM 0 HD2 ARG A 11 39.254 38.637 29.696 1.00 0.00 H new ATOM 0 HD3 ARG A 11 37.605 39.012 30.153 1.00 0.00 H new ATOM 0 HE ARG A 11 38.747 36.694 31.653 1.00 0.00 H new ATOM 0 HH11 ARG A 11 40.082 39.682 31.679 1.00 0.00 H new ATOM 0 HH12 ARG A 11 39.528 40.174 33.283 1.00 0.00 H new ATOM 0 HH21 ARG A 11 37.259 37.534 33.582 1.00 0.00 H new ATOM 0 HH22 ARG A 11 37.945 38.969 34.351 1.00 0.00 H new ATOM 185 N CYS A 12 41.190 35.020 26.482 1.00 0.00 N ATOM 186 CA CYS A 12 42.545 34.438 26.256 1.00 0.00 C ATOM 187 C CYS A 12 43.342 35.308 25.277 1.00 0.00 C ATOM 188 O CYS A 12 42.820 35.758 24.275 1.00 0.00 O ATOM 189 CB CYS A 12 42.281 33.055 25.648 1.00 0.00 C ATOM 190 SG CYS A 12 41.363 33.234 24.093 1.00 0.00 S ATOM 0 H CYS A 12 40.756 35.436 25.658 1.00 0.00 H new ATOM 0 HA CYS A 12 43.128 34.380 27.175 1.00 0.00 H new ATOM 0 HB2 CYS A 12 43.225 32.541 25.467 1.00 0.00 H new ATOM 0 HB3 CYS A 12 41.713 32.442 26.348 1.00 0.00 H new HETATM 195 N NH2 A 13 44.596 35.569 25.527 1.00 0.00 N TER 198 NH2 A 13