USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 113 hydrogens (0 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 ARG N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 HIS : no HD1:sc= -1.57 K(o=-1.6,f=-3.5!) USER MOD Single : A 6 GLN : amide:sc= -0.987 K(o=-0.99,f=-3!) USER MOD Single : A 9 MET CE :methyl -134:sc= -0.569 (180deg=-3.66!) USER MOD Single : A 15 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.0893) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -0.261 7.273 2.824 1.00 0.00 N ATOM 2 CA ARG A 1 -0.543 6.379 1.670 1.00 0.00 C ATOM 3 C ARG A 1 -1.607 5.345 2.022 1.00 0.00 C ATOM 4 O ARG A 1 -1.606 4.787 3.119 1.00 0.00 O ATOM 5 CB ARG A 1 0.757 5.682 1.265 1.00 0.00 C ATOM 6 CG ARG A 1 0.723 5.100 -0.139 1.00 0.00 C ATOM 7 CD ARG A 1 1.360 6.042 -1.148 1.00 0.00 C ATOM 8 NE ARG A 1 2.115 5.321 -2.169 1.00 0.00 N ATOM 9 CZ ARG A 1 2.710 5.909 -3.205 1.00 0.00 C ATOM 10 NH1 ARG A 1 2.639 7.225 -3.360 1.00 0.00 N ATOM 11 NH2 ARG A 1 3.377 5.179 -4.088 1.00 0.00 N ATOM 0 H1 ARG A 1 0.466 7.966 2.556 1.00 0.00 H new ATOM 0 H2 ARG A 1 -1.131 7.772 3.097 1.00 0.00 H new ATOM 0 H3 ARG A 1 0.080 6.706 3.627 1.00 0.00 H new ATOM 0 HA ARG A 1 -0.925 6.974 0.840 1.00 0.00 H new ATOM 0 HB2 ARG A 1 1.579 6.395 1.334 1.00 0.00 H new ATOM 0 HB3 ARG A 1 0.968 4.883 1.976 1.00 0.00 H new ATOM 0 HG2 ARG A 1 1.247 4.144 -0.151 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -0.309 4.901 -0.427 1.00 0.00 H new ATOM 0 HD2 ARG A 1 0.584 6.640 -1.626 1.00 0.00 H new ATOM 0 HD3 ARG A 1 2.022 6.735 -0.629 1.00 0.00 H new ATOM 0 HE ARG A 1 2.191 4.307 -2.084 1.00 0.00 H new ATOM 0 HH11 ARG A 1 2.127 7.791 -2.684 1.00 0.00 H new ATOM 0 HH12 ARG A 1 3.097 7.670 -4.155 1.00 0.00 H new ATOM 0 HH21 ARG A 1 3.434 4.167 -3.974 1.00 0.00 H new ATOM 0 HH22 ARG A 1 3.833 5.629 -4.882 1.00 0.00 H new ATOM 27 N CYS A 2 -2.514 5.094 1.083 1.00 0.00 N ATOM 28 CA CYS A 2 -3.584 4.127 1.294 1.00 0.00 C ATOM 29 C CYS A 2 -3.170 2.743 0.802 1.00 0.00 C ATOM 30 O CYS A 2 -3.648 2.269 -0.229 1.00 0.00 O ATOM 31 CB CYS A 2 -4.856 4.582 0.575 1.00 0.00 C ATOM 32 SG CYS A 2 -6.396 4.188 1.465 1.00 0.00 S ATOM 0 H CYS A 2 -2.529 5.547 0.169 1.00 0.00 H new ATOM 0 HA CYS A 2 -3.783 4.066 2.364 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -4.806 5.659 0.418 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -4.889 4.117 -0.410 1.00 0.00 H new ATOM 37 N CYS A 3 -2.278 2.101 1.547 1.00 0.00 N ATOM 38 CA CYS A 3 -1.797 0.771 1.190 1.00 0.00 C ATOM 39 C CYS A 3 -2.551 -0.307 1.962 1.00 0.00 C ATOM 40 O CYS A 3 -2.018 -1.386 2.219 1.00 0.00 O ATOM 41 CB CYS A 3 -0.298 0.658 1.471 1.00 0.00 C ATOM 42 SG CYS A 3 0.525 -0.698 0.573 1.00 0.00 S ATOM 0 H CYS A 3 -1.873 2.480 2.403 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.975 0.622 0.125 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.183 1.600 1.206 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.149 0.514 2.541 1.00 0.00 H new ATOM 47 N HIS A 4 -3.791 -0.006 2.334 1.00 0.00 N ATOM 48 CA HIS A 4 -4.614 -0.944 3.078 1.00 0.00 C ATOM 49 C HIS A 4 -5.426 -1.826 2.133 1.00 0.00 C ATOM 50 O HIS A 4 -5.816 -1.394 1.048 1.00 0.00 O ATOM 51 CB HIS A 4 -5.550 -0.194 4.028 1.00 0.00 C ATOM 52 CG HIS A 4 -4.986 1.074 4.576 1.00 0.00 C ATOM 53 ND1 HIS A 4 -4.836 2.230 3.838 1.00 0.00 N ATOM 54 CD2 HIS A 4 -4.546 1.361 5.812 1.00 0.00 C ATOM 55 CE1 HIS A 4 -4.321 3.174 4.606 1.00 0.00 C ATOM 56 NE2 HIS A 4 -4.136 2.671 5.812 1.00 0.00 N ATOM 0 H HIS A 4 -4.246 0.884 2.130 1.00 0.00 H new ATOM 0 HA HIS A 4 -3.953 -1.583 3.663 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -6.477 0.033 3.501 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -5.808 -0.851 4.858 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -4.520 0.684 6.653 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -4.091 4.184 4.299 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -3.752 3.173 6.612 1.00 0.00 H new ATOM 65 N PRO A 5 -5.694 -3.080 2.535 1.00 0.00 N ATOM 66 CA PRO A 5 -6.466 -4.024 1.720 1.00 0.00 C ATOM 67 C PRO A 5 -7.797 -3.438 1.262 1.00 0.00 C ATOM 68 O PRO A 5 -8.181 -3.577 0.101 1.00 0.00 O ATOM 69 CB PRO A 5 -6.698 -5.205 2.661 1.00 0.00 C ATOM 70 CG PRO A 5 -5.582 -5.135 3.645 1.00 0.00 C ATOM 71 CD PRO A 5 -5.268 -3.675 3.816 1.00 0.00 C ATOM 0 HA PRO A 5 -5.941 -4.292 0.803 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -7.666 -5.132 3.156 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -6.688 -6.150 2.119 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -5.871 -5.585 4.595 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -4.710 -5.682 3.285 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -5.809 -3.244 4.659 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -4.206 -3.512 4.001 1.00 0.00 H new ATOM 79 N GLN A 6 -8.496 -2.781 2.181 1.00 0.00 N ATOM 80 CA GLN A 6 -9.785 -2.173 1.871 1.00 0.00 C ATOM 81 C GLN A 6 -9.639 -1.123 0.775 1.00 0.00 C ATOM 82 O GLN A 6 -10.554 -0.910 -0.020 1.00 0.00 O ATOM 83 CB GLN A 6 -10.388 -1.538 3.125 1.00 0.00 C ATOM 84 CG GLN A 6 -11.752 -0.910 2.893 1.00 0.00 C ATOM 85 CD GLN A 6 -11.660 0.543 2.468 1.00 0.00 C ATOM 86 OE1 GLN A 6 -10.640 1.199 2.676 1.00 0.00 O ATOM 87 NE2 GLN A 6 -12.729 1.052 1.867 1.00 0.00 N ATOM 0 H GLN A 6 -8.192 -2.656 3.147 1.00 0.00 H new ATOM 0 HA GLN A 6 -10.453 -2.957 1.513 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -10.475 -2.298 3.901 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -9.705 -0.776 3.500 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -12.283 -1.476 2.127 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -12.341 -0.981 3.808 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -13.554 0.471 1.715 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -12.726 2.024 1.557 1.00 0.00 H new ATOM 96 N CYS A 7 -8.482 -0.470 0.739 1.00 0.00 N ATOM 97 CA CYS A 7 -8.216 0.559 -0.260 1.00 0.00 C ATOM 98 C CYS A 7 -7.797 -0.068 -1.587 1.00 0.00 C ATOM 99 O CYS A 7 -8.126 0.443 -2.657 1.00 0.00 O ATOM 100 CB CYS A 7 -7.126 1.512 0.237 1.00 0.00 C ATOM 101 SG CYS A 7 -7.547 3.276 0.064 1.00 0.00 S ATOM 0 H CYS A 7 -7.714 -0.635 1.390 1.00 0.00 H new ATOM 0 HA CYS A 7 -9.135 1.123 -0.420 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -6.923 1.299 1.286 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -6.206 1.313 -0.313 1.00 0.00 H new ATOM 106 N GLY A 8 -7.069 -1.177 -1.508 1.00 0.00 N ATOM 107 CA GLY A 8 -6.616 -1.855 -2.708 1.00 0.00 C ATOM 108 C GLY A 8 -5.111 -2.037 -2.738 1.00 0.00 C ATOM 109 O GLY A 8 -4.450 -1.638 -3.697 1.00 0.00 O ATOM 0 H GLY A 8 -6.785 -1.618 -0.634 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.098 -2.830 -2.775 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.927 -1.285 -3.583 1.00 0.00 H new ATOM 113 N MET A 9 -4.569 -2.639 -1.685 1.00 0.00 N ATOM 114 CA MET A 9 -3.132 -2.871 -1.594 1.00 0.00 C ATOM 115 C MET A 9 -2.692 -3.952 -2.576 1.00 0.00 C ATOM 116 O MET A 9 -2.648 -5.134 -2.235 1.00 0.00 O ATOM 117 CB MET A 9 -2.749 -3.274 -0.168 1.00 0.00 C ATOM 118 CG MET A 9 -3.470 -4.520 0.326 1.00 0.00 C ATOM 119 SD MET A 9 -2.359 -5.920 0.568 1.00 0.00 S ATOM 120 CE MET A 9 -2.218 -5.934 2.354 1.00 0.00 C ATOM 0 H MET A 9 -5.102 -2.975 -0.883 1.00 0.00 H new ATOM 0 HA MET A 9 -2.622 -1.943 -1.851 1.00 0.00 H new ATOM 0 HB2 MET A 9 -1.673 -3.445 -0.124 1.00 0.00 H new ATOM 0 HB3 MET A 9 -2.968 -2.446 0.506 1.00 0.00 H new ATOM 0 HG2 MET A 9 -3.973 -4.294 1.266 1.00 0.00 H new ATOM 0 HG3 MET A 9 -4.243 -4.795 -0.391 1.00 0.00 H new ATOM 0 HE1 MET A 9 -1.171 -6.046 2.635 1.00 0.00 H new ATOM 0 HE2 MET A 9 -2.604 -4.998 2.757 1.00 0.00 H new ATOM 0 HE3 MET A 9 -2.793 -6.767 2.758 1.00 0.00 H new ATOM 130 N VAL A 10 -2.366 -3.538 -3.796 1.00 0.00 N ATOM 131 CA VAL A 10 -1.928 -4.471 -4.828 1.00 0.00 C ATOM 132 C VAL A 10 -0.448 -4.283 -5.145 1.00 0.00 C ATOM 133 O VAL A 10 0.246 -5.235 -5.502 1.00 0.00 O ATOM 134 CB VAL A 10 -2.750 -4.303 -6.122 1.00 0.00 C ATOM 135 CG1 VAL A 10 -2.561 -2.910 -6.705 1.00 0.00 C ATOM 136 CG2 VAL A 10 -2.371 -5.371 -7.138 1.00 0.00 C ATOM 0 H VAL A 10 -2.397 -2.563 -4.094 1.00 0.00 H new ATOM 0 HA VAL A 10 -2.086 -5.476 -4.437 1.00 0.00 H new ATOM 0 HB VAL A 10 -3.805 -4.425 -5.876 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -3.150 -2.814 -7.617 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -2.890 -2.165 -5.981 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -1.507 -2.752 -6.935 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -2.961 -5.237 -8.044 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -1.311 -5.285 -7.379 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.569 -6.358 -6.719 1.00 0.00 H new ATOM 146 N GLU A 11 0.029 -3.050 -5.010 1.00 0.00 N ATOM 147 CA GLU A 11 1.427 -2.738 -5.282 1.00 0.00 C ATOM 148 C GLU A 11 2.222 -2.629 -3.984 1.00 0.00 C ATOM 149 O GLU A 11 1.792 -1.975 -3.034 1.00 0.00 O ATOM 150 CB GLU A 11 1.536 -1.432 -6.071 1.00 0.00 C ATOM 151 CG GLU A 11 2.764 -1.362 -6.964 1.00 0.00 C ATOM 152 CD GLU A 11 2.553 -0.476 -8.176 1.00 0.00 C ATOM 153 OE1 GLU A 11 1.640 0.375 -8.138 1.00 0.00 O ATOM 154 OE2 GLU A 11 3.302 -0.633 -9.164 1.00 0.00 O ATOM 0 H GLU A 11 -0.532 -2.251 -4.714 1.00 0.00 H new ATOM 0 HA GLU A 11 1.845 -3.550 -5.877 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.643 -1.312 -6.685 1.00 0.00 H new ATOM 0 HB3 GLU A 11 1.557 -0.596 -5.372 1.00 0.00 H new ATOM 0 HG2 GLU A 11 3.608 -0.986 -6.386 1.00 0.00 H new ATOM 0 HG3 GLU A 11 3.026 -2.367 -7.294 1.00 0.00 H new ATOM 161 N GLU A 12 3.383 -3.276 -3.951 1.00 0.00 N ATOM 162 CA GLU A 12 4.238 -3.252 -2.770 1.00 0.00 C ATOM 163 C GLU A 12 4.615 -1.822 -2.397 1.00 0.00 C ATOM 164 O GLU A 12 5.308 -1.136 -3.149 1.00 0.00 O ATOM 165 CB GLU A 12 5.503 -4.078 -3.014 1.00 0.00 C ATOM 166 CG GLU A 12 5.960 -4.866 -1.797 1.00 0.00 C ATOM 167 CD GLU A 12 7.469 -4.903 -1.660 1.00 0.00 C ATOM 168 OE1 GLU A 12 8.130 -3.944 -2.112 1.00 0.00 O ATOM 169 OE2 GLU A 12 7.991 -5.891 -1.102 1.00 0.00 O ATOM 0 H GLU A 12 3.753 -3.823 -4.728 1.00 0.00 H new ATOM 0 HA GLU A 12 3.681 -3.688 -1.941 1.00 0.00 H new ATOM 0 HB2 GLU A 12 5.322 -4.769 -3.837 1.00 0.00 H new ATOM 0 HB3 GLU A 12 6.307 -3.412 -3.328 1.00 0.00 H new ATOM 0 HG2 GLU A 12 5.528 -4.424 -0.899 1.00 0.00 H new ATOM 0 HG3 GLU A 12 5.580 -5.885 -1.865 1.00 0.00 H new ATOM 176 N CYS A 13 4.153 -1.378 -1.232 1.00 0.00 N ATOM 177 CA CYS A 13 4.441 -0.029 -0.760 1.00 0.00 C ATOM 178 C CYS A 13 5.676 -0.018 0.137 1.00 0.00 C ATOM 179 O CYS A 13 5.664 0.564 1.222 1.00 0.00 O ATOM 180 CB CYS A 13 3.238 0.536 -0.001 1.00 0.00 C ATOM 181 SG CYS A 13 1.639 0.257 -0.830 1.00 0.00 S ATOM 0 H CYS A 13 3.578 -1.933 -0.598 1.00 0.00 H new ATOM 0 HA CYS A 13 4.640 0.599 -1.629 1.00 0.00 H new ATOM 0 HB2 CYS A 13 3.204 0.087 0.991 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.381 1.608 0.139 1.00 0.00 H new ATOM 186 N ARG A 14 6.741 -0.666 -0.325 1.00 0.00 N ATOM 187 CA ARG A 14 7.984 -0.731 0.434 1.00 0.00 C ATOM 188 C ARG A 14 9.095 0.036 -0.275 1.00 0.00 C ATOM 189 O ARG A 14 9.929 0.676 0.367 1.00 0.00 O ATOM 190 CB ARG A 14 8.405 -2.187 0.639 1.00 0.00 C ATOM 191 CG ARG A 14 7.367 -3.023 1.371 1.00 0.00 C ATOM 192 CD ARG A 14 7.144 -2.518 2.787 1.00 0.00 C ATOM 193 NE ARG A 14 6.034 -3.204 3.444 1.00 0.00 N ATOM 194 CZ ARG A 14 5.441 -2.763 4.551 1.00 0.00 C ATOM 195 NH1 ARG A 14 5.848 -1.638 5.127 1.00 0.00 N ATOM 196 NH2 ARG A 14 4.438 -3.448 5.083 1.00 0.00 N ATOM 0 H ARG A 14 6.768 -1.153 -1.221 1.00 0.00 H new ATOM 0 HA ARG A 14 7.811 -0.269 1.406 1.00 0.00 H new ATOM 0 HB2 ARG A 14 8.604 -2.639 -0.333 1.00 0.00 H new ATOM 0 HB3 ARG A 14 9.340 -2.211 1.199 1.00 0.00 H new ATOM 0 HG2 ARG A 14 6.426 -2.998 0.822 1.00 0.00 H new ATOM 0 HG3 ARG A 14 7.691 -4.063 1.401 1.00 0.00 H new ATOM 0 HD2 ARG A 14 8.054 -2.660 3.370 1.00 0.00 H new ATOM 0 HD3 ARG A 14 6.945 -1.447 2.763 1.00 0.00 H new ATOM 0 HE ARG A 14 5.693 -4.072 3.030 1.00 0.00 H new ATOM 0 HH11 ARG A 14 6.619 -1.107 4.721 1.00 0.00 H new ATOM 0 HH12 ARG A 14 5.390 -1.305 5.975 1.00 0.00 H new ATOM 0 HH21 ARG A 14 4.121 -4.312 4.644 1.00 0.00 H new ATOM 0 HH22 ARG A 14 3.983 -3.110 5.931 1.00 0.00 H new ATOM 210 N LYS A 15 9.101 -0.031 -1.602 1.00 0.00 N ATOM 211 CA LYS A 15 10.109 0.658 -2.399 1.00 0.00 C ATOM 212 C LYS A 15 9.513 1.175 -3.703 1.00 0.00 C ATOM 213 O LYS A 15 8.278 1.078 -3.868 1.00 0.00 O ATOM 214 CB LYS A 15 11.281 -0.279 -2.697 1.00 0.00 C ATOM 215 CG LYS A 15 10.867 -1.577 -3.370 1.00 0.00 C ATOM 216 CD LYS A 15 11.813 -2.714 -3.019 1.00 0.00 C ATOM 217 CE LYS A 15 11.153 -4.069 -3.214 1.00 0.00 C ATOM 218 NZ LYS A 15 10.632 -4.239 -4.598 1.00 0.00 N ATOM 0 H LYS A 15 8.418 -0.556 -2.149 1.00 0.00 H new ATOM 0 HA LYS A 15 10.470 1.510 -1.823 1.00 0.00 H new ATOM 0 HB2 LYS A 15 11.996 0.239 -3.336 1.00 0.00 H new ATOM 0 HB3 LYS A 15 11.796 -0.511 -1.765 1.00 0.00 H new ATOM 0 HG2 LYS A 15 9.854 -1.839 -3.066 1.00 0.00 H new ATOM 0 HG3 LYS A 15 10.849 -1.438 -4.451 1.00 0.00 H new ATOM 0 HD2 LYS A 15 12.706 -2.650 -3.641 1.00 0.00 H new ATOM 0 HD3 LYS A 15 12.138 -2.612 -1.983 1.00 0.00 H new ATOM 0 HE2 LYS A 15 11.873 -4.858 -2.998 1.00 0.00 H new ATOM 0 HE3 LYS A 15 10.335 -4.180 -2.502 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 10.360 -5.232 -4.747 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 9.801 -3.628 -4.734 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 11.370 -3.976 -5.282 1.00 0.00 H new TER 232 LYS A 15