USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=3 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+ -170:sc= -0.0452 (180deg=-0.167) USER MOD Single : A 5 GLN : amide:sc= -0.717 K(o=-0.72,f=0.38) USER MOD Single : A 9 HIS : no HD1:sc= -1.34 K(o=-1.3,f=-0.31) USER MOD Single : A 10 HIS : no HE2:sc= -0.595 K(o=-0.59,f=-2.9) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -5.698 5.865 -1.013 1.00 0.00 N ATOM 2 CA ILE A 1 -4.643 6.622 -0.281 1.00 0.00 C ATOM 3 C ILE A 1 -3.599 5.648 0.285 1.00 0.00 C ATOM 4 O ILE A 1 -2.457 6.002 0.505 1.00 0.00 O ATOM 5 CB ILE A 1 -5.401 7.379 0.828 1.00 0.00 C ATOM 6 CG1 ILE A 1 -4.862 8.809 0.917 1.00 0.00 C ATOM 7 CG2 ILE A 1 -5.232 6.686 2.187 1.00 0.00 C ATOM 8 CD1 ILE A 1 -3.457 8.792 1.520 1.00 0.00 C ATOM 0 H1 ILE A 1 -6.304 6.530 -1.534 1.00 0.00 H new ATOM 0 H2 ILE A 1 -5.251 5.206 -1.682 1.00 0.00 H new ATOM 0 H3 ILE A 1 -6.276 5.330 -0.334 1.00 0.00 H new ATOM 0 HA ILE A 1 -4.090 7.315 -0.916 1.00 0.00 H new ATOM 0 HB ILE A 1 -6.462 7.388 0.578 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -4.838 9.261 -0.074 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -5.524 9.420 1.530 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -5.777 7.242 2.949 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -5.624 5.671 2.129 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -4.175 6.652 2.449 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -3.075 9.811 1.582 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -3.495 8.357 2.519 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -2.798 8.196 0.889 1.00 0.00 H new ATOM 22 N CYS A 2 -3.982 4.422 0.516 1.00 0.00 N ATOM 23 CA CYS A 2 -3.008 3.427 1.058 1.00 0.00 C ATOM 24 C CYS A 2 -1.987 3.052 -0.016 1.00 0.00 C ATOM 25 O CYS A 2 -2.308 2.398 -0.990 1.00 0.00 O ATOM 26 CB CYS A 2 -3.845 2.208 1.440 1.00 0.00 C ATOM 27 SG CYS A 2 -4.837 1.686 0.018 1.00 0.00 S ATOM 0 H CYS A 2 -4.924 4.065 0.354 1.00 0.00 H new ATOM 0 HA CYS A 2 -2.453 3.821 1.909 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -3.195 1.394 1.762 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -4.495 2.449 2.281 1.00 0.00 H new ATOM 32 N VAL A 3 -0.761 3.460 0.151 1.00 0.00 N ATOM 33 CA VAL A 3 0.286 3.128 -0.864 1.00 0.00 C ATOM 34 C VAL A 3 1.619 2.836 -0.186 1.00 0.00 C ATOM 35 O VAL A 3 2.653 2.748 -0.818 1.00 0.00 O ATOM 36 CB VAL A 3 0.400 4.378 -1.729 1.00 0.00 C ATOM 37 CG1 VAL A 3 1.618 4.257 -2.644 1.00 0.00 C ATOM 38 CG2 VAL A 3 -0.862 4.539 -2.581 1.00 0.00 C ATOM 0 H VAL A 3 -0.435 4.010 0.946 1.00 0.00 H new ATOM 0 HA VAL A 3 0.026 2.242 -1.443 1.00 0.00 H new ATOM 0 HB VAL A 3 0.512 5.249 -1.084 1.00 0.00 H new ATOM 0 HG11 VAL A 3 1.699 5.151 -3.262 1.00 0.00 H new ATOM 0 HG12 VAL A 3 2.519 4.151 -2.039 1.00 0.00 H new ATOM 0 HG13 VAL A 3 1.507 3.382 -3.284 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -0.774 5.434 -3.197 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -0.981 3.667 -3.224 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -1.731 4.631 -1.930 1.00 0.00 H new ATOM 48 N VAL A 4 1.593 2.693 1.095 1.00 0.00 N ATOM 49 CA VAL A 4 2.854 2.410 1.845 1.00 0.00 C ATOM 50 C VAL A 4 3.526 1.148 1.302 1.00 0.00 C ATOM 51 O VAL A 4 2.939 0.379 0.571 1.00 0.00 O ATOM 52 CB VAL A 4 2.444 2.225 3.314 1.00 0.00 C ATOM 53 CG1 VAL A 4 1.106 1.487 3.405 1.00 0.00 C ATOM 54 CG2 VAL A 4 3.510 1.417 4.058 1.00 0.00 C ATOM 0 H VAL A 4 0.753 2.758 1.670 1.00 0.00 H new ATOM 0 HA VAL A 4 3.574 3.221 1.739 1.00 0.00 H new ATOM 0 HB VAL A 4 2.345 3.211 3.769 1.00 0.00 H new ATOM 0 HG11 VAL A 4 0.829 1.364 4.452 1.00 0.00 H new ATOM 0 HG12 VAL A 4 0.337 2.064 2.892 1.00 0.00 H new ATOM 0 HG13 VAL A 4 1.198 0.507 2.936 1.00 0.00 H new ATOM 0 HG21 VAL A 4 3.211 1.291 5.099 1.00 0.00 H new ATOM 0 HG22 VAL A 4 3.617 0.438 3.590 1.00 0.00 H new ATOM 0 HG23 VAL A 4 4.462 1.945 4.016 1.00 0.00 H new ATOM 64 N GLN A 5 4.765 0.947 1.656 1.00 0.00 N ATOM 65 CA GLN A 5 5.509 -0.248 1.167 1.00 0.00 C ATOM 66 C GLN A 5 5.240 -0.461 -0.318 1.00 0.00 C ATOM 67 O GLN A 5 4.244 -1.032 -0.717 1.00 0.00 O ATOM 68 CB GLN A 5 4.988 -1.425 1.978 1.00 0.00 C ATOM 69 CG GLN A 5 5.623 -1.411 3.372 1.00 0.00 C ATOM 70 CD GLN A 5 5.523 -2.805 3.997 1.00 0.00 C ATOM 71 OE1 GLN A 5 4.644 -3.572 3.658 1.00 0.00 O ATOM 72 NE2 GLN A 5 6.393 -3.171 4.900 1.00 0.00 N ATOM 0 H GLN A 5 5.298 1.564 2.268 1.00 0.00 H new ATOM 0 HA GLN A 5 6.586 -0.130 1.287 1.00 0.00 H new ATOM 0 HB2 GLN A 5 3.903 -1.370 2.061 1.00 0.00 H new ATOM 0 HB3 GLN A 5 5.222 -2.361 1.470 1.00 0.00 H new ATOM 0 HG2 GLN A 5 6.667 -1.106 3.304 1.00 0.00 H new ATOM 0 HG3 GLN A 5 5.119 -0.681 4.005 1.00 0.00 H new ATOM 0 HE21 GLN A 5 7.132 -2.529 5.186 1.00 0.00 H new ATOM 0 HE22 GLN A 5 6.333 -4.099 5.319 1.00 0.00 H new ATOM 81 N ASP A 6 6.133 0.001 -1.130 1.00 0.00 N ATOM 82 CA ASP A 6 5.971 -0.150 -2.605 1.00 0.00 C ATOM 83 C ASP A 6 6.026 -1.627 -2.991 1.00 0.00 C ATOM 84 O ASP A 6 5.252 -2.103 -3.798 1.00 0.00 O ATOM 85 CB ASP A 6 7.154 0.601 -3.211 1.00 0.00 C ATOM 86 CG ASP A 6 6.950 2.106 -3.035 1.00 0.00 C ATOM 87 OD1 ASP A 6 6.952 2.557 -1.901 1.00 0.00 O ATOM 88 OD2 ASP A 6 6.795 2.783 -4.038 1.00 0.00 O ATOM 0 H ASP A 6 6.983 0.485 -0.839 1.00 0.00 H new ATOM 0 HA ASP A 6 5.016 0.238 -2.958 1.00 0.00 H new ATOM 0 HB2 ASP A 6 8.081 0.290 -2.728 1.00 0.00 H new ATOM 0 HB3 ASP A 6 7.249 0.358 -4.269 1.00 0.00 H new ATOM 93 N TRP A 7 6.938 -2.351 -2.413 1.00 0.00 N ATOM 94 CA TRP A 7 7.055 -3.805 -2.732 1.00 0.00 C ATOM 95 C TRP A 7 6.242 -4.623 -1.733 1.00 0.00 C ATOM 96 O TRP A 7 5.945 -5.781 -1.951 1.00 0.00 O ATOM 97 CB TRP A 7 8.544 -4.139 -2.614 1.00 0.00 C ATOM 98 CG TRP A 7 9.128 -3.507 -1.388 1.00 0.00 C ATOM 99 CD1 TRP A 7 9.995 -2.468 -1.391 1.00 0.00 C ATOM 100 CD2 TRP A 7 8.907 -3.850 0.009 1.00 0.00 C ATOM 101 NE1 TRP A 7 10.325 -2.157 -0.083 1.00 0.00 N ATOM 102 CE2 TRP A 7 9.679 -2.981 0.817 1.00 0.00 C ATOM 103 CE3 TRP A 7 8.122 -4.823 0.647 1.00 0.00 C ATOM 104 CZ2 TRP A 7 9.671 -3.076 2.209 1.00 0.00 C ATOM 105 CZ3 TRP A 7 8.110 -4.923 2.048 1.00 0.00 C ATOM 106 CH2 TRP A 7 8.885 -4.052 2.828 1.00 0.00 C ATOM 0 H TRP A 7 7.611 -2.002 -1.731 1.00 0.00 H new ATOM 0 HA TRP A 7 6.674 -4.036 -3.727 1.00 0.00 H new ATOM 0 HB2 TRP A 7 8.678 -5.220 -2.572 1.00 0.00 H new ATOM 0 HB3 TRP A 7 9.073 -3.786 -3.499 1.00 0.00 H new ATOM 0 HD1 TRP A 7 10.368 -1.964 -2.270 1.00 0.00 H new ATOM 0 HE1 TRP A 7 10.967 -1.410 0.183 1.00 0.00 H new ATOM 0 HE3 TRP A 7 7.523 -5.500 0.056 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 10.268 -2.400 2.804 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 7.501 -5.675 2.527 1.00 0.00 H new ATOM 0 HH2 TRP A 7 8.874 -4.135 3.905 1.00 0.00 H new ATOM 117 N GLY A 8 5.881 -4.023 -0.636 1.00 0.00 N ATOM 118 CA GLY A 8 5.085 -4.750 0.389 1.00 0.00 C ATOM 119 C GLY A 8 3.694 -4.120 0.501 1.00 0.00 C ATOM 120 O GLY A 8 3.374 -3.469 1.476 1.00 0.00 O ATOM 0 H GLY A 8 6.104 -3.055 -0.404 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.998 -5.802 0.118 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.592 -4.710 1.353 1.00 0.00 H new ATOM 124 N HIS A 9 2.865 -4.313 -0.488 1.00 0.00 N ATOM 125 CA HIS A 9 1.489 -3.731 -0.436 1.00 0.00 C ATOM 126 C HIS A 9 0.591 -4.597 0.454 1.00 0.00 C ATOM 127 O HIS A 9 1.037 -5.557 1.052 1.00 0.00 O ATOM 128 CB HIS A 9 0.984 -3.758 -1.882 1.00 0.00 C ATOM 129 CG HIS A 9 1.336 -2.469 -2.575 1.00 0.00 C ATOM 130 ND1 HIS A 9 1.181 -2.301 -3.943 1.00 0.00 N ATOM 131 CD2 HIS A 9 1.825 -1.275 -2.104 1.00 0.00 C ATOM 132 CE1 HIS A 9 1.568 -1.049 -4.245 1.00 0.00 C ATOM 133 NE2 HIS A 9 1.969 -0.380 -3.162 1.00 0.00 N ATOM 0 H HIS A 9 3.078 -4.848 -1.330 1.00 0.00 H new ATOM 0 HA HIS A 9 1.484 -2.722 -0.023 1.00 0.00 H new ATOM 0 HB2 HIS A 9 1.427 -4.599 -2.415 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -0.096 -3.905 -1.896 1.00 0.00 H new ATOM 0 HD2 HIS A 9 2.062 -1.063 -1.072 1.00 0.00 H new ATOM 0 HE1 HIS A 9 1.556 -0.635 -5.243 1.00 0.00 H new ATOM 0 HE2 HIS A 9 2.308 0.581 -3.118 1.00 0.00 H new ATOM 141 N HIS A 10 -0.671 -4.268 0.548 1.00 0.00 N ATOM 142 CA HIS A 10 -1.590 -5.080 1.401 1.00 0.00 C ATOM 143 C HIS A 10 -2.792 -5.564 0.582 1.00 0.00 C ATOM 144 O HIS A 10 -2.701 -6.528 -0.152 1.00 0.00 O ATOM 145 CB HIS A 10 -2.037 -4.136 2.519 1.00 0.00 C ATOM 146 CG HIS A 10 -0.900 -3.916 3.479 1.00 0.00 C ATOM 147 ND1 HIS A 10 0.190 -4.770 3.543 1.00 0.00 N ATOM 148 CD2 HIS A 10 -0.670 -2.941 4.418 1.00 0.00 C ATOM 149 CE1 HIS A 10 1.019 -4.297 4.492 1.00 0.00 C ATOM 150 NE2 HIS A 10 0.543 -3.184 5.056 1.00 0.00 N ATOM 0 H HIS A 10 -1.104 -3.476 0.073 1.00 0.00 H new ATOM 0 HA HIS A 10 -1.103 -5.972 1.796 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -2.360 -3.184 2.097 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -2.893 -4.558 3.045 1.00 0.00 H new ATOM 0 HD1 HIS A 10 0.337 -5.604 2.975 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -1.329 -2.112 4.629 1.00 0.00 H new ATOM 0 HE1 HIS A 10 1.955 -4.761 4.764 1.00 0.00 H new ATOM 158 N ARG A 11 -3.919 -4.911 0.697 1.00 0.00 N ATOM 159 CA ARG A 11 -5.113 -5.350 -0.081 1.00 0.00 C ATOM 160 C ARG A 11 -6.085 -4.182 -0.265 1.00 0.00 C ATOM 161 O ARG A 11 -7.221 -4.230 0.163 1.00 0.00 O ATOM 162 CB ARG A 11 -5.752 -6.458 0.759 1.00 0.00 C ATOM 163 CG ARG A 11 -5.805 -6.023 2.224 1.00 0.00 C ATOM 164 CD ARG A 11 -6.890 -6.816 2.956 1.00 0.00 C ATOM 165 NE ARG A 11 -6.157 -7.884 3.690 1.00 0.00 N ATOM 166 CZ ARG A 11 -6.821 -8.801 4.335 1.00 0.00 C ATOM 167 NH1 ARG A 11 -7.853 -8.471 5.062 1.00 0.00 N ATOM 168 NH2 ARG A 11 -6.457 -10.052 4.252 1.00 0.00 N ATOM 0 H ARG A 11 -4.063 -4.096 1.294 1.00 0.00 H new ATOM 0 HA ARG A 11 -4.849 -5.700 -1.079 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -6.757 -6.670 0.395 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -5.177 -7.379 0.663 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -4.837 -6.188 2.698 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -6.014 -4.955 2.289 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -7.450 -6.179 3.641 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -7.609 -7.241 2.255 1.00 0.00 H new ATOM 0 HE ARG A 11 -5.137 -7.898 3.688 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -8.141 -7.494 5.126 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -8.372 -9.190 5.567 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -5.652 -10.312 3.682 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -6.977 -10.769 4.757 1.00 0.00 H new ATOM 182 N CYS A 12 -5.644 -3.134 -0.905 1.00 0.00 N ATOM 183 CA CYS A 12 -6.536 -1.961 -1.126 1.00 0.00 C ATOM 184 C CYS A 12 -7.510 -2.249 -2.278 1.00 0.00 C ATOM 185 O CYS A 12 -8.544 -2.859 -2.090 1.00 0.00 O ATOM 186 CB CYS A 12 -5.589 -0.817 -1.486 1.00 0.00 C ATOM 187 SG CYS A 12 -4.645 -0.325 -0.024 1.00 0.00 S ATOM 0 H CYS A 12 -4.702 -3.039 -1.285 1.00 0.00 H new ATOM 0 HA CYS A 12 -7.145 -1.725 -0.253 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -4.911 -1.129 -2.280 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -6.157 0.032 -1.867 1.00 0.00 H new ATOM 192 N THR A 13 -7.190 -1.813 -3.468 1.00 0.00 N ATOM 193 CA THR A 13 -8.103 -2.063 -4.621 1.00 0.00 C ATOM 194 C THR A 13 -7.301 -2.245 -5.916 1.00 0.00 C ATOM 195 O THR A 13 -7.866 -2.383 -6.983 1.00 0.00 O ATOM 196 CB THR A 13 -8.993 -0.815 -4.687 1.00 0.00 C ATOM 197 OG1 THR A 13 -10.262 -1.171 -5.213 1.00 0.00 O ATOM 198 CG2 THR A 13 -8.353 0.260 -5.574 1.00 0.00 C ATOM 0 H THR A 13 -6.339 -1.297 -3.691 1.00 0.00 H new ATOM 0 HA THR A 13 -8.689 -2.974 -4.500 1.00 0.00 H new ATOM 0 HB THR A 13 -9.108 -0.412 -3.681 1.00 0.00 H new ATOM 0 HG1 THR A 13 -10.833 -0.376 -5.255 1.00 0.00 H new ATOM 0 HG21 THR A 13 -9.000 1.137 -5.608 1.00 0.00 H new ATOM 0 HG22 THR A 13 -7.383 0.540 -5.163 1.00 0.00 H new ATOM 0 HG23 THR A 13 -8.221 -0.132 -6.582 1.00 0.00 H new HETATM 206 N NH2 A 14 -6.000 -2.234 -5.870 1.00 0.00 N TER 209 NH2 A 14