USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=2 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+ 158:sc= -0.844 (180deg=-1.52!) USER MOD Single : A 5 GLN : amide:sc= -1.08 K(o=-1.1,f=-3.2!) USER MOD Single : A 9 HIS : no HD1:sc=-0.00623 X(o=-0.0062,f=0) USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 13 THR OG1 : rot -4:sc= 0.862 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -5.665 5.248 -1.449 1.00 0.00 N ATOM 2 CA ILE A 1 -4.856 6.150 -0.576 1.00 0.00 C ATOM 3 C ILE A 1 -3.671 5.388 0.020 1.00 0.00 C ATOM 4 O ILE A 1 -2.591 5.924 0.174 1.00 0.00 O ATOM 5 CB ILE A 1 -5.809 6.610 0.531 1.00 0.00 C ATOM 6 CG1 ILE A 1 -5.022 7.408 1.576 1.00 0.00 C ATOM 7 CG2 ILE A 1 -6.454 5.394 1.199 1.00 0.00 C ATOM 8 CD1 ILE A 1 -5.881 7.607 2.827 1.00 0.00 C ATOM 0 H1 ILE A 1 -6.628 5.629 -1.544 1.00 0.00 H new ATOM 0 H2 ILE A 1 -5.223 5.186 -2.388 1.00 0.00 H new ATOM 0 H3 ILE A 1 -5.709 4.300 -1.023 1.00 0.00 H new ATOM 0 HA ILE A 1 -4.446 6.994 -1.131 1.00 0.00 H new ATOM 0 HB ILE A 1 -6.589 7.237 0.099 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -4.103 6.881 1.834 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -4.730 8.375 1.166 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -7.131 5.727 1.986 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -7.013 4.825 0.456 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -5.678 4.762 1.632 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -5.318 8.175 3.568 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -6.787 8.152 2.563 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -6.150 6.636 3.242 1.00 0.00 H new ATOM 22 N CYS A 2 -3.864 4.145 0.360 1.00 0.00 N ATOM 23 CA CYS A 2 -2.743 3.353 0.947 1.00 0.00 C ATOM 24 C CYS A 2 -1.676 3.078 -0.110 1.00 0.00 C ATOM 25 O CYS A 2 -1.864 2.281 -1.007 1.00 0.00 O ATOM 26 CB CYS A 2 -3.358 2.036 1.424 1.00 0.00 C ATOM 27 SG CYS A 2 -4.376 1.313 0.110 1.00 0.00 S ATOM 0 H CYS A 2 -4.746 3.642 0.258 1.00 0.00 H new ATOM 0 HA CYS A 2 -2.263 3.892 1.764 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -2.570 1.339 1.709 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -3.966 2.210 2.312 1.00 0.00 H new ATOM 32 N VAL A 3 -0.554 3.725 -0.002 1.00 0.00 N ATOM 33 CA VAL A 3 0.534 3.497 -0.992 1.00 0.00 C ATOM 34 C VAL A 3 1.849 3.221 -0.277 1.00 0.00 C ATOM 35 O VAL A 3 2.902 3.152 -0.880 1.00 0.00 O ATOM 36 CB VAL A 3 0.626 4.789 -1.793 1.00 0.00 C ATOM 37 CG1 VAL A 3 1.911 4.782 -2.624 1.00 0.00 C ATOM 38 CG2 VAL A 3 -0.582 4.902 -2.723 1.00 0.00 C ATOM 0 H VAL A 3 -0.341 4.403 0.729 1.00 0.00 H new ATOM 0 HA VAL A 3 0.331 2.637 -1.630 1.00 0.00 H new ATOM 0 HB VAL A 3 0.638 5.639 -1.111 1.00 0.00 H new ATOM 0 HG11 VAL A 3 1.978 5.706 -3.198 1.00 0.00 H new ATOM 0 HG12 VAL A 3 2.773 4.703 -1.961 1.00 0.00 H new ATOM 0 HG13 VAL A 3 1.899 3.932 -3.306 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -0.515 5.827 -3.296 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -0.596 4.053 -3.406 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -1.497 4.907 -2.131 1.00 0.00 H new ATOM 48 N VAL A 4 1.788 3.059 1.003 1.00 0.00 N ATOM 49 CA VAL A 4 3.033 2.780 1.779 1.00 0.00 C ATOM 50 C VAL A 4 3.671 1.487 1.283 1.00 0.00 C ATOM 51 O VAL A 4 3.062 0.708 0.577 1.00 0.00 O ATOM 52 CB VAL A 4 2.603 2.652 3.243 1.00 0.00 C ATOM 53 CG1 VAL A 4 1.296 1.863 3.344 1.00 0.00 C ATOM 54 CG2 VAL A 4 3.688 1.924 4.041 1.00 0.00 C ATOM 0 H VAL A 4 0.932 3.106 1.556 1.00 0.00 H new ATOM 0 HA VAL A 4 3.773 3.572 1.661 1.00 0.00 H new ATOM 0 HB VAL A 4 2.454 3.652 3.650 1.00 0.00 H new ATOM 0 HG11 VAL A 4 1.001 1.779 4.390 1.00 0.00 H new ATOM 0 HG12 VAL A 4 0.515 2.380 2.787 1.00 0.00 H new ATOM 0 HG13 VAL A 4 1.439 0.866 2.927 1.00 0.00 H new ATOM 0 HG21 VAL A 4 3.377 1.836 5.082 1.00 0.00 H new ATOM 0 HG22 VAL A 4 3.842 0.929 3.623 1.00 0.00 H new ATOM 0 HG23 VAL A 4 4.619 2.488 3.987 1.00 0.00 H new ATOM 64 N GLN A 5 4.901 1.265 1.636 1.00 0.00 N ATOM 65 CA GLN A 5 5.600 0.034 1.174 1.00 0.00 C ATOM 66 C GLN A 5 5.352 -0.168 -0.317 1.00 0.00 C ATOM 67 O GLN A 5 4.358 -0.732 -0.729 1.00 0.00 O ATOM 68 CB GLN A 5 4.998 -1.118 1.963 1.00 0.00 C ATOM 69 CG GLN A 5 5.278 -0.935 3.455 1.00 0.00 C ATOM 70 CD GLN A 5 4.099 -1.483 4.261 1.00 0.00 C ATOM 71 OE1 GLN A 5 2.977 -1.478 3.795 1.00 0.00 O ATOM 72 NE2 GLN A 5 4.305 -1.958 5.458 1.00 0.00 N ATOM 0 H GLN A 5 5.457 1.883 2.227 1.00 0.00 H new ATOM 0 HA GLN A 5 6.677 0.100 1.330 1.00 0.00 H new ATOM 0 HB2 GLN A 5 3.923 -1.165 1.790 1.00 0.00 H new ATOM 0 HB3 GLN A 5 5.418 -2.063 1.619 1.00 0.00 H new ATOM 0 HG2 GLN A 5 6.195 -1.455 3.731 1.00 0.00 H new ATOM 0 HG3 GLN A 5 5.429 0.120 3.682 1.00 0.00 H new ATOM 0 HE21 GLN A 5 5.247 -1.963 5.850 1.00 0.00 H new ATOM 0 HE22 GLN A 5 3.524 -2.325 6.002 1.00 0.00 H new ATOM 81 N ASP A 6 6.256 0.286 -1.119 1.00 0.00 N ATOM 82 CA ASP A 6 6.102 0.132 -2.594 1.00 0.00 C ATOM 83 C ASP A 6 5.944 -1.345 -2.949 1.00 0.00 C ATOM 84 O ASP A 6 5.445 -1.701 -3.999 1.00 0.00 O ATOM 85 CB ASP A 6 7.401 0.675 -3.181 1.00 0.00 C ATOM 86 CG ASP A 6 7.084 1.668 -4.301 1.00 0.00 C ATOM 87 OD1 ASP A 6 6.902 2.836 -3.996 1.00 0.00 O ATOM 88 OD2 ASP A 6 7.028 1.245 -5.443 1.00 0.00 O ATOM 0 H ASP A 6 7.107 0.763 -0.822 1.00 0.00 H new ATOM 0 HA ASP A 6 5.226 0.655 -2.977 1.00 0.00 H new ATOM 0 HB2 ASP A 6 7.987 1.164 -2.403 1.00 0.00 H new ATOM 0 HB3 ASP A 6 8.007 -0.144 -3.568 1.00 0.00 H new ATOM 93 N TRP A 7 6.380 -2.204 -2.075 1.00 0.00 N ATOM 94 CA TRP A 7 6.280 -3.666 -2.334 1.00 0.00 C ATOM 95 C TRP A 7 5.376 -4.318 -1.292 1.00 0.00 C ATOM 96 O TRP A 7 4.917 -5.431 -1.456 1.00 0.00 O ATOM 97 CB TRP A 7 7.712 -4.191 -2.200 1.00 0.00 C ATOM 98 CG TRP A 7 8.402 -3.522 -1.049 1.00 0.00 C ATOM 99 CD1 TRP A 7 9.402 -2.619 -1.163 1.00 0.00 C ATOM 100 CD2 TRP A 7 8.157 -3.679 0.380 1.00 0.00 C ATOM 101 NE1 TRP A 7 9.789 -2.214 0.104 1.00 0.00 N ATOM 102 CE2 TRP A 7 9.051 -2.842 1.088 1.00 0.00 C ATOM 103 CE3 TRP A 7 7.258 -4.462 1.117 1.00 0.00 C ATOM 104 CZ2 TRP A 7 9.048 -2.782 2.483 1.00 0.00 C ATOM 105 CZ3 TRP A 7 7.251 -4.408 2.521 1.00 0.00 C ATOM 106 CH2 TRP A 7 8.145 -3.570 3.203 1.00 0.00 C ATOM 0 H TRP A 7 6.806 -1.954 -1.183 1.00 0.00 H new ATOM 0 HA TRP A 7 5.855 -3.886 -3.313 1.00 0.00 H new ATOM 0 HB2 TRP A 7 7.699 -5.270 -2.048 1.00 0.00 H new ATOM 0 HB3 TRP A 7 8.263 -4.005 -3.122 1.00 0.00 H new ATOM 0 HD1 TRP A 7 9.830 -2.270 -2.091 1.00 0.00 H new ATOM 0 HE1 TRP A 7 10.528 -1.535 0.288 1.00 0.00 H new ATOM 0 HE3 TRP A 7 6.566 -5.112 0.602 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 9.737 -2.132 3.002 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 6.553 -5.015 3.078 1.00 0.00 H new ATOM 0 HH2 TRP A 7 8.136 -3.533 4.282 1.00 0.00 H new ATOM 117 N GLY A 8 5.128 -3.632 -0.215 1.00 0.00 N ATOM 118 CA GLY A 8 4.263 -4.203 0.852 1.00 0.00 C ATOM 119 C GLY A 8 2.792 -4.081 0.447 1.00 0.00 C ATOM 120 O GLY A 8 1.976 -3.566 1.186 1.00 0.00 O ATOM 0 H GLY A 8 5.488 -2.697 -0.026 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.518 -5.249 1.019 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.436 -3.679 1.792 1.00 0.00 H new ATOM 124 N HIS A 9 2.447 -4.553 -0.719 1.00 0.00 N ATOM 125 CA HIS A 9 1.028 -4.468 -1.170 1.00 0.00 C ATOM 126 C HIS A 9 0.246 -5.672 -0.639 1.00 0.00 C ATOM 127 O HIS A 9 0.407 -6.782 -1.106 1.00 0.00 O ATOM 128 CB HIS A 9 1.098 -4.498 -2.696 1.00 0.00 C ATOM 129 CG HIS A 9 1.367 -3.110 -3.210 1.00 0.00 C ATOM 130 ND1 HIS A 9 1.018 -2.717 -4.492 1.00 0.00 N ATOM 131 CD2 HIS A 9 1.947 -2.012 -2.625 1.00 0.00 C ATOM 132 CE1 HIS A 9 1.388 -1.432 -4.636 1.00 0.00 C ATOM 133 NE2 HIS A 9 1.959 -0.953 -3.527 1.00 0.00 N ATOM 0 H HIS A 9 3.086 -4.994 -1.380 1.00 0.00 H new ATOM 0 HA HIS A 9 0.523 -3.572 -0.807 1.00 0.00 H new ATOM 0 HB2 HIS A 9 1.885 -5.178 -3.022 1.00 0.00 H new ATOM 0 HB3 HIS A 9 0.161 -4.875 -3.107 1.00 0.00 H new ATOM 0 HD2 HIS A 9 2.335 -1.976 -1.618 1.00 0.00 H new ATOM 0 HE1 HIS A 9 1.241 -0.857 -5.538 1.00 0.00 H new ATOM 0 HE2 HIS A 9 2.325 -0.013 -3.375 1.00 0.00 H new ATOM 141 N HIS A 10 -0.589 -5.466 0.343 1.00 0.00 N ATOM 142 CA HIS A 10 -1.362 -6.609 0.910 1.00 0.00 C ATOM 143 C HIS A 10 -2.847 -6.504 0.558 1.00 0.00 C ATOM 144 O HIS A 10 -3.467 -7.472 0.164 1.00 0.00 O ATOM 145 CB HIS A 10 -1.164 -6.507 2.422 1.00 0.00 C ATOM 146 CG HIS A 10 -0.061 -7.436 2.847 1.00 0.00 C ATOM 147 ND1 HIS A 10 -0.259 -8.799 2.991 1.00 0.00 N ATOM 148 CD2 HIS A 10 1.255 -7.212 3.162 1.00 0.00 C ATOM 149 CE1 HIS A 10 0.909 -9.339 3.378 1.00 0.00 C ATOM 150 NE2 HIS A 10 1.868 -8.417 3.499 1.00 0.00 N ATOM 0 H HIS A 10 -0.769 -4.560 0.776 1.00 0.00 H new ATOM 0 HA HIS A 10 -1.020 -7.563 0.509 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -0.917 -5.482 2.699 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -2.089 -6.763 2.939 1.00 0.00 H new ATOM 0 HD2 HIS A 10 1.742 -6.248 3.151 1.00 0.00 H new ATOM 0 HE1 HIS A 10 1.055 -10.392 3.568 1.00 0.00 H new ATOM 0 HE2 HIS A 10 2.838 -8.563 3.778 1.00 0.00 H new ATOM 158 N ARG A 11 -3.433 -5.350 0.712 1.00 0.00 N ATOM 159 CA ARG A 11 -4.874 -5.215 0.401 1.00 0.00 C ATOM 160 C ARG A 11 -5.255 -3.728 0.313 1.00 0.00 C ATOM 161 O ARG A 11 -5.447 -3.053 1.304 1.00 0.00 O ATOM 162 CB ARG A 11 -5.569 -5.938 1.569 1.00 0.00 C ATOM 163 CG ARG A 11 -6.820 -5.183 2.019 1.00 0.00 C ATOM 164 CD ARG A 11 -7.575 -6.015 3.059 1.00 0.00 C ATOM 165 NE ARG A 11 -7.405 -5.276 4.346 1.00 0.00 N ATOM 166 CZ ARG A 11 -6.226 -4.832 4.699 1.00 0.00 C ATOM 167 NH1 ARG A 11 -5.232 -5.665 4.850 1.00 0.00 N ATOM 168 NH2 ARG A 11 -6.041 -3.553 4.890 1.00 0.00 N ATOM 0 H ARG A 11 -2.974 -4.500 1.039 1.00 0.00 H new ATOM 0 HA ARG A 11 -5.163 -5.643 -0.559 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -5.841 -6.949 1.265 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -4.877 -6.032 2.406 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -6.542 -4.218 2.443 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -7.463 -4.982 1.163 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -8.628 -6.113 2.797 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -7.169 -7.024 3.127 1.00 0.00 H new ATOM 0 HE ARG A 11 -8.210 -5.117 4.951 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -5.374 -6.663 4.693 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -4.313 -5.318 5.125 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -6.815 -2.901 4.764 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -5.122 -3.206 5.165 1.00 0.00 H new ATOM 182 N CYS A 12 -5.365 -3.217 -0.877 1.00 0.00 N ATOM 183 CA CYS A 12 -5.743 -1.786 -1.050 1.00 0.00 C ATOM 184 C CYS A 12 -6.961 -1.676 -1.975 1.00 0.00 C ATOM 185 O CYS A 12 -8.088 -1.804 -1.542 1.00 0.00 O ATOM 186 CB CYS A 12 -4.518 -1.115 -1.669 1.00 0.00 C ATOM 187 SG CYS A 12 -3.477 -0.439 -0.351 1.00 0.00 S ATOM 0 H CYS A 12 -5.209 -3.730 -1.745 1.00 0.00 H new ATOM 0 HA CYS A 12 -6.019 -1.312 -0.108 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -3.954 -1.836 -2.260 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -4.828 -0.320 -2.347 1.00 0.00 H new ATOM 192 N THR A 13 -6.749 -1.446 -3.242 1.00 0.00 N ATOM 193 CA THR A 13 -7.904 -1.339 -4.181 1.00 0.00 C ATOM 194 C THR A 13 -7.633 -2.165 -5.442 1.00 0.00 C ATOM 195 O THR A 13 -6.521 -2.591 -5.680 1.00 0.00 O ATOM 196 CB THR A 13 -8.006 0.148 -4.524 1.00 0.00 C ATOM 197 OG1 THR A 13 -8.856 0.313 -5.652 1.00 0.00 O ATOM 198 CG2 THR A 13 -6.616 0.695 -4.846 1.00 0.00 C ATOM 0 H THR A 13 -5.830 -1.328 -3.667 1.00 0.00 H new ATOM 0 HA THR A 13 -8.828 -1.717 -3.744 1.00 0.00 H new ATOM 0 HB THR A 13 -8.419 0.691 -3.674 1.00 0.00 H new ATOM 0 HG1 THR A 13 -9.133 -0.566 -5.984 1.00 0.00 H new ATOM 0 HG21 THR A 13 -6.690 1.755 -5.090 1.00 0.00 H new ATOM 0 HG22 THR A 13 -5.965 0.566 -3.981 1.00 0.00 H new ATOM 0 HG23 THR A 13 -6.200 0.155 -5.696 1.00 0.00 H new HETATM 206 N NH2 A 14 -8.613 -2.413 -6.266 1.00 0.00 N TER 209 NH2 A 14