USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 100 hydrogens (2 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 1 ILE N :NH3+ 140:sc= -0.0553 (180deg=-0.476) USER MOD Single : A 5 GLN : amide:sc= -3.64! C(o=-3.6!,f=-8.6!) USER MOD Single : A 9 HIS : no HE2:sc= -5.95! C(o=-6!,f=-6.6!) USER MOD Single : A 10 HIS : no HE2:sc= -0.71 K(o=-0.71,f=-4.3!) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0723 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -6.565 6.242 0.466 1.00 0.00 N ATOM 2 CA ILE A 1 -5.189 6.475 -0.061 1.00 0.00 C ATOM 3 C ILE A 1 -4.204 5.477 0.563 1.00 0.00 C ATOM 4 O ILE A 1 -3.538 5.763 1.538 1.00 0.00 O ATOM 5 CB ILE A 1 -4.857 7.921 0.337 1.00 0.00 C ATOM 6 CG1 ILE A 1 -3.597 8.381 -0.400 1.00 0.00 C ATOM 7 CG2 ILE A 1 -4.627 8.020 1.847 1.00 0.00 C ATOM 8 CD1 ILE A 1 -2.385 7.597 0.106 1.00 0.00 C ATOM 0 H1 ILE A 1 -7.031 7.156 0.635 1.00 0.00 H new ATOM 0 H2 ILE A 1 -7.115 5.696 -0.228 1.00 0.00 H new ATOM 0 H3 ILE A 1 -6.510 5.711 1.359 1.00 0.00 H new ATOM 0 HA ILE A 1 -5.121 6.332 -1.139 1.00 0.00 H new ATOM 0 HB ILE A 1 -5.697 8.560 0.064 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -3.717 8.230 -1.473 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -3.442 9.449 -0.243 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -4.393 9.051 2.113 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -5.528 7.705 2.374 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -3.796 7.374 2.132 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -1.491 7.929 -0.422 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -2.260 7.770 1.175 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -2.539 6.533 -0.074 1.00 0.00 H new ATOM 22 N CYS A 2 -4.100 4.299 0.008 1.00 0.00 N ATOM 23 CA CYS A 2 -3.154 3.294 0.575 1.00 0.00 C ATOM 24 C CYS A 2 -2.050 2.967 -0.437 1.00 0.00 C ATOM 25 O CYS A 2 -2.303 2.471 -1.517 1.00 0.00 O ATOM 26 CB CYS A 2 -4.010 2.059 0.881 1.00 0.00 C ATOM 27 SG CYS A 2 -4.587 1.298 -0.659 1.00 0.00 S ATOM 0 H CYS A 2 -4.626 3.990 -0.809 1.00 0.00 H new ATOM 0 HA CYS A 2 -2.652 3.661 1.470 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -3.428 1.338 1.455 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -4.864 2.343 1.497 1.00 0.00 H new ATOM 32 N VAL A 3 -0.822 3.246 -0.097 1.00 0.00 N ATOM 33 CA VAL A 3 0.298 2.949 -1.040 1.00 0.00 C ATOM 34 C VAL A 3 1.566 2.607 -0.275 1.00 0.00 C ATOM 35 O VAL A 3 2.650 2.574 -0.823 1.00 0.00 O ATOM 36 CB VAL A 3 0.509 4.231 -1.831 1.00 0.00 C ATOM 37 CG1 VAL A 3 1.475 3.963 -2.988 1.00 0.00 C ATOM 38 CG2 VAL A 3 -0.826 4.726 -2.386 1.00 0.00 C ATOM 0 H VAL A 3 -0.544 3.666 0.790 1.00 0.00 H new ATOM 0 HA VAL A 3 0.065 2.098 -1.680 1.00 0.00 H new ATOM 0 HB VAL A 3 0.928 4.993 -1.173 1.00 0.00 H new ATOM 0 HG11 VAL A 3 1.627 4.881 -3.555 1.00 0.00 H new ATOM 0 HG12 VAL A 3 2.430 3.619 -2.592 1.00 0.00 H new ATOM 0 HG13 VAL A 3 1.056 3.198 -3.642 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -0.667 5.644 -2.951 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -1.252 3.966 -3.041 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -1.513 4.921 -1.562 1.00 0.00 H new ATOM 48 N VAL A 4 1.438 2.358 0.985 1.00 0.00 N ATOM 49 CA VAL A 4 2.637 2.021 1.802 1.00 0.00 C ATOM 50 C VAL A 4 3.412 0.875 1.156 1.00 0.00 C ATOM 51 O VAL A 4 2.903 0.152 0.324 1.00 0.00 O ATOM 52 CB VAL A 4 2.110 1.606 3.181 1.00 0.00 C ATOM 53 CG1 VAL A 4 0.832 0.774 3.036 1.00 0.00 C ATOM 54 CG2 VAL A 4 3.167 0.772 3.910 1.00 0.00 C ATOM 0 H VAL A 4 0.555 2.371 1.495 1.00 0.00 H new ATOM 0 HA VAL A 4 3.320 2.867 1.879 1.00 0.00 H new ATOM 0 HB VAL A 4 1.890 2.508 3.752 1.00 0.00 H new ATOM 0 HG11 VAL A 4 0.471 0.487 4.024 1.00 0.00 H new ATOM 0 HG12 VAL A 4 0.069 1.364 2.528 1.00 0.00 H new ATOM 0 HG13 VAL A 4 1.045 -0.122 2.453 1.00 0.00 H new ATOM 0 HG21 VAL A 4 2.788 0.480 4.889 1.00 0.00 H new ATOM 0 HG22 VAL A 4 3.392 -0.121 3.327 1.00 0.00 H new ATOM 0 HG23 VAL A 4 4.075 1.363 4.034 1.00 0.00 H new ATOM 64 N GLN A 5 4.646 0.718 1.541 1.00 0.00 N ATOM 65 CA GLN A 5 5.486 -0.368 0.968 1.00 0.00 C ATOM 66 C GLN A 5 5.253 -0.485 -0.530 1.00 0.00 C ATOM 67 O GLN A 5 4.327 -1.121 -0.988 1.00 0.00 O ATOM 68 CB GLN A 5 5.046 -1.644 1.660 1.00 0.00 C ATOM 69 CG GLN A 5 6.083 -2.037 2.712 1.00 0.00 C ATOM 70 CD GLN A 5 5.694 -1.441 4.064 1.00 0.00 C ATOM 71 OE1 GLN A 5 5.530 -0.244 4.190 1.00 0.00 O ATOM 72 NE2 GLN A 5 5.538 -2.233 5.088 1.00 0.00 N ATOM 0 H GLN A 5 5.113 1.302 2.235 1.00 0.00 H new ATOM 0 HA GLN A 5 6.547 -0.170 1.119 1.00 0.00 H new ATOM 0 HB2 GLN A 5 4.073 -1.499 2.130 1.00 0.00 H new ATOM 0 HB3 GLN A 5 4.931 -2.445 0.930 1.00 0.00 H new ATOM 0 HG2 GLN A 5 6.146 -3.123 2.787 1.00 0.00 H new ATOM 0 HG3 GLN A 5 7.069 -1.680 2.416 1.00 0.00 H new ATOM 0 HE21 GLN A 5 5.676 -3.238 4.981 1.00 0.00 H new ATOM 0 HE22 GLN A 5 5.278 -1.848 5.996 1.00 0.00 H new ATOM 81 N ASP A 6 6.103 0.120 -1.285 1.00 0.00 N ATOM 82 CA ASP A 6 5.969 0.063 -2.769 1.00 0.00 C ATOM 83 C ASP A 6 5.945 -1.392 -3.238 1.00 0.00 C ATOM 84 O ASP A 6 5.365 -1.720 -4.253 1.00 0.00 O ATOM 85 CB ASP A 6 7.207 0.779 -3.311 1.00 0.00 C ATOM 86 CG ASP A 6 7.374 2.125 -2.603 1.00 0.00 C ATOM 87 OD1 ASP A 6 6.614 3.030 -2.905 1.00 0.00 O ATOM 88 OD2 ASP A 6 8.261 2.229 -1.772 1.00 0.00 O ATOM 0 H ASP A 6 6.898 0.661 -0.944 1.00 0.00 H new ATOM 0 HA ASP A 6 5.047 0.528 -3.118 1.00 0.00 H new ATOM 0 HB2 ASP A 6 8.093 0.163 -3.156 1.00 0.00 H new ATOM 0 HB3 ASP A 6 7.109 0.932 -4.386 1.00 0.00 H new ATOM 93 N TRP A 7 6.577 -2.266 -2.506 1.00 0.00 N ATOM 94 CA TRP A 7 6.597 -3.700 -2.909 1.00 0.00 C ATOM 95 C TRP A 7 5.879 -4.560 -1.872 1.00 0.00 C ATOM 96 O TRP A 7 5.589 -5.716 -2.104 1.00 0.00 O ATOM 97 CB TRP A 7 8.075 -4.082 -2.969 1.00 0.00 C ATOM 98 CG TRP A 7 8.819 -3.493 -1.807 1.00 0.00 C ATOM 99 CD1 TRP A 7 9.753 -2.523 -1.904 1.00 0.00 C ATOM 100 CD2 TRP A 7 8.720 -3.822 -0.388 1.00 0.00 C ATOM 101 NE1 TRP A 7 10.232 -2.228 -0.640 1.00 0.00 N ATOM 102 CE2 TRP A 7 9.625 -3.001 0.327 1.00 0.00 C ATOM 103 CE3 TRP A 7 7.941 -4.737 0.339 1.00 0.00 C ATOM 104 CZ2 TRP A 7 9.752 -3.089 1.716 1.00 0.00 C ATOM 105 CZ3 TRP A 7 8.065 -4.828 1.735 1.00 0.00 C ATOM 106 CH2 TRP A 7 8.969 -4.006 2.422 1.00 0.00 C ATOM 0 H TRP A 7 7.081 -2.050 -1.646 1.00 0.00 H new ATOM 0 HA TRP A 7 6.091 -3.856 -3.862 1.00 0.00 H new ATOM 0 HB2 TRP A 7 8.177 -5.167 -2.961 1.00 0.00 H new ATOM 0 HB3 TRP A 7 8.510 -3.728 -3.904 1.00 0.00 H new ATOM 0 HD1 TRP A 7 10.075 -2.053 -2.821 1.00 0.00 H new ATOM 0 HE1 TRP A 7 10.946 -1.525 -0.447 1.00 0.00 H new ATOM 0 HE3 TRP A 7 7.241 -5.376 -0.180 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 10.450 -2.453 2.240 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 7.460 -5.536 2.283 1.00 0.00 H new ATOM 0 HH2 TRP A 7 9.060 -4.081 3.496 1.00 0.00 H new ATOM 117 N GLY A 8 5.612 -4.012 -0.725 1.00 0.00 N ATOM 118 CA GLY A 8 4.937 -4.805 0.339 1.00 0.00 C ATOM 119 C GLY A 8 3.548 -4.229 0.633 1.00 0.00 C ATOM 120 O GLY A 8 3.311 -3.665 1.683 1.00 0.00 O ATOM 0 H GLY A 8 5.831 -3.048 -0.475 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.848 -5.845 0.025 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.541 -4.797 1.246 1.00 0.00 H new ATOM 124 N HIS A 9 2.626 -4.373 -0.278 1.00 0.00 N ATOM 125 CA HIS A 9 1.253 -3.843 -0.036 1.00 0.00 C ATOM 126 C HIS A 9 0.476 -4.817 0.855 1.00 0.00 C ATOM 127 O HIS A 9 0.893 -5.938 1.073 1.00 0.00 O ATOM 128 CB HIS A 9 0.611 -3.749 -1.420 1.00 0.00 C ATOM 129 CG HIS A 9 1.545 -3.039 -2.362 1.00 0.00 C ATOM 130 ND1 HIS A 9 1.859 -3.546 -3.614 1.00 0.00 N ATOM 131 CD2 HIS A 9 2.237 -1.859 -2.253 1.00 0.00 C ATOM 132 CE1 HIS A 9 2.707 -2.681 -4.201 1.00 0.00 C ATOM 133 NE2 HIS A 9 2.971 -1.635 -3.414 1.00 0.00 N ATOM 0 H HIS A 9 2.762 -4.833 -1.178 1.00 0.00 H new ATOM 0 HA HIS A 9 1.260 -2.877 0.469 1.00 0.00 H new ATOM 0 HB2 HIS A 9 0.387 -4.747 -1.797 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -0.336 -3.212 -1.357 1.00 0.00 H new ATOM 0 HD1 HIS A 9 1.511 -4.416 -4.017 1.00 0.00 H new ATOM 0 HD2 HIS A 9 2.215 -1.203 -1.395 1.00 0.00 H new ATOM 0 HE1 HIS A 9 3.123 -2.816 -5.188 1.00 0.00 H new ATOM 141 N HIS A 10 -0.650 -4.404 1.373 1.00 0.00 N ATOM 142 CA HIS A 10 -1.440 -5.318 2.250 1.00 0.00 C ATOM 143 C HIS A 10 -2.778 -5.657 1.598 1.00 0.00 C ATOM 144 O HIS A 10 -3.213 -6.793 1.604 1.00 0.00 O ATOM 145 CB HIS A 10 -1.662 -4.537 3.545 1.00 0.00 C ATOM 146 CG HIS A 10 -2.055 -5.490 4.638 1.00 0.00 C ATOM 147 ND1 HIS A 10 -2.638 -6.720 4.372 1.00 0.00 N ATOM 148 CD2 HIS A 10 -1.957 -5.409 6.005 1.00 0.00 C ATOM 149 CE1 HIS A 10 -2.865 -7.323 5.552 1.00 0.00 C ATOM 150 NE2 HIS A 10 -2.469 -6.568 6.581 1.00 0.00 N ATOM 0 H HIS A 10 -1.055 -3.479 1.228 1.00 0.00 H new ATOM 0 HA HIS A 10 -0.924 -6.262 2.425 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -0.753 -4.003 3.822 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -2.441 -3.788 3.402 1.00 0.00 H new ATOM 0 HD1 HIS A 10 -2.855 -7.098 3.450 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -1.545 -4.573 6.551 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -3.313 -8.300 5.656 1.00 0.00 H new ATOM 158 N ARG A 11 -3.435 -4.685 1.040 1.00 0.00 N ATOM 159 CA ARG A 11 -4.747 -4.952 0.390 1.00 0.00 C ATOM 160 C ARG A 11 -5.322 -3.666 -0.209 1.00 0.00 C ATOM 161 O ARG A 11 -6.201 -3.047 0.357 1.00 0.00 O ATOM 162 CB ARG A 11 -5.647 -5.467 1.515 1.00 0.00 C ATOM 163 CG ARG A 11 -5.593 -4.502 2.700 1.00 0.00 C ATOM 164 CD ARG A 11 -5.504 -5.303 4.001 1.00 0.00 C ATOM 165 NE ARG A 11 -6.780 -5.023 4.714 1.00 0.00 N ATOM 166 CZ ARG A 11 -7.629 -5.989 4.931 1.00 0.00 C ATOM 167 NH1 ARG A 11 -7.803 -6.921 4.034 1.00 0.00 N ATOM 168 NH2 ARG A 11 -8.308 -6.024 6.044 1.00 0.00 N ATOM 0 H ARG A 11 -3.122 -3.715 1.005 1.00 0.00 H new ATOM 0 HA ARG A 11 -4.661 -5.667 -0.428 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -6.672 -5.563 1.158 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -5.323 -6.460 1.827 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -4.731 -3.841 2.607 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -6.480 -3.869 2.709 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -5.389 -6.368 3.801 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -4.644 -4.995 4.596 1.00 0.00 H new ATOM 0 HE ARG A 11 -6.990 -4.077 5.032 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -7.275 -6.895 3.162 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -8.467 -7.676 4.205 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -8.175 -5.296 6.746 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -8.972 -6.780 6.213 1.00 0.00 H new ATOM 182 N CYS A 12 -4.835 -3.262 -1.351 1.00 0.00 N ATOM 183 CA CYS A 12 -5.356 -2.021 -1.985 1.00 0.00 C ATOM 184 C CYS A 12 -6.116 -2.366 -3.269 1.00 0.00 C ATOM 185 O CYS A 12 -5.819 -3.339 -3.933 1.00 0.00 O ATOM 186 CB CYS A 12 -4.114 -1.196 -2.308 1.00 0.00 C ATOM 187 SG CYS A 12 -3.506 -0.402 -0.799 1.00 0.00 S ATOM 0 H CYS A 12 -4.099 -3.739 -1.871 1.00 0.00 H new ATOM 0 HA CYS A 12 -6.049 -1.483 -1.338 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -3.340 -1.836 -2.732 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -4.351 -0.442 -3.058 1.00 0.00 H new ATOM 192 N THR A 13 -7.093 -1.578 -3.623 1.00 0.00 N ATOM 193 CA THR A 13 -7.868 -1.863 -4.867 1.00 0.00 C ATOM 194 C THR A 13 -7.304 -1.052 -6.037 1.00 0.00 C ATOM 195 O THR A 13 -6.884 0.075 -5.869 1.00 0.00 O ATOM 196 CB THR A 13 -9.301 -1.424 -4.561 1.00 0.00 C ATOM 197 OG1 THR A 13 -9.388 -0.977 -3.215 1.00 0.00 O ATOM 198 CG2 THR A 13 -10.249 -2.605 -4.769 1.00 0.00 C ATOM 0 H THR A 13 -7.389 -0.750 -3.107 1.00 0.00 H new ATOM 0 HA THR A 13 -7.816 -2.915 -5.148 1.00 0.00 H new ATOM 0 HB THR A 13 -9.580 -0.609 -5.229 1.00 0.00 H new ATOM 0 HG1 THR A 13 -10.307 -0.695 -3.023 1.00 0.00 H new ATOM 0 HG21 THR A 13 -11.271 -2.294 -4.551 1.00 0.00 H new ATOM 0 HG22 THR A 13 -10.185 -2.945 -5.803 1.00 0.00 H new ATOM 0 HG23 THR A 13 -9.968 -3.419 -4.101 1.00 0.00 H new HETATM 206 N NH2 A 14 -7.281 -1.583 -7.228 1.00 0.00 N TER 209 NH2 A 14