USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=1 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= -1.51 K(o=-1.5,f=-3.2!) USER MOD Single : A 6 GLN : amide:sc= -0.225 X(o=-0.22,f=-0.009) USER MOD Single : A 9 MET CE :methyl 179:sc= 0 (180deg=-0.00177) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 0.458 7.319 0.282 1.00 0.00 N ATOM 2 CA ARG A 1 -0.490 6.636 -0.638 1.00 0.00 C ATOM 3 C ARG A 1 -1.358 5.631 0.112 1.00 0.00 C ATOM 4 O ARG A 1 -1.027 5.216 1.222 1.00 0.00 O ATOM 5 CB ARG A 1 0.315 5.929 -1.729 1.00 0.00 C ATOM 6 CG ARG A 1 -0.354 5.957 -3.094 1.00 0.00 C ATOM 7 CD ARG A 1 0.658 5.780 -4.214 1.00 0.00 C ATOM 8 NE ARG A 1 1.775 6.714 -4.095 1.00 0.00 N ATOM 9 CZ ARG A 1 2.944 6.554 -4.713 1.00 0.00 C ATOM 10 NH1 ARG A 1 3.152 5.500 -5.492 1.00 0.00 N ATOM 11 NH2 ARG A 1 3.907 7.451 -4.551 1.00 0.00 N ATOM 0 H1 ARG A 1 1.036 7.997 -0.255 1.00 0.00 H new ATOM 0 H2 ARG A 1 -0.076 7.825 1.017 1.00 0.00 H new ATOM 0 H3 ARG A 1 1.078 6.613 0.728 1.00 0.00 H new ATOM 0 HA ARG A 1 -1.155 7.377 -1.082 1.00 0.00 H new ATOM 0 HB2 ARG A 1 1.297 6.397 -1.805 1.00 0.00 H new ATOM 0 HB3 ARG A 1 0.478 4.892 -1.435 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -1.102 5.166 -3.150 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -0.880 6.903 -3.223 1.00 0.00 H new ATOM 0 HD2 ARG A 1 1.037 4.758 -4.202 1.00 0.00 H new ATOM 0 HD3 ARG A 1 0.164 5.926 -5.175 1.00 0.00 H new ATOM 0 HE ARG A 1 1.653 7.536 -3.504 1.00 0.00 H new ATOM 0 HH11 ARG A 1 2.415 4.807 -5.620 1.00 0.00 H new ATOM 0 HH12 ARG A 1 4.049 5.383 -5.963 1.00 0.00 H new ATOM 0 HH21 ARG A 1 3.752 8.263 -3.953 1.00 0.00 H new ATOM 0 HH22 ARG A 1 4.802 7.329 -5.024 1.00 0.00 H new ATOM 27 N CYS A 2 -2.470 5.243 -0.503 1.00 0.00 N ATOM 28 CA CYS A 2 -3.386 4.286 0.105 1.00 0.00 C ATOM 29 C CYS A 2 -3.006 2.857 -0.271 1.00 0.00 C ATOM 30 O CYS A 2 -3.681 2.213 -1.074 1.00 0.00 O ATOM 31 CB CYS A 2 -4.822 4.581 -0.333 1.00 0.00 C ATOM 32 SG CYS A 2 -6.069 4.302 0.967 1.00 0.00 S ATOM 0 H CYS A 2 -2.759 5.577 -1.423 1.00 0.00 H new ATOM 0 HA CYS A 2 -3.316 4.385 1.188 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -4.884 5.618 -0.664 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -5.064 3.957 -1.193 1.00 0.00 H new ATOM 37 N CYS A 3 -1.918 2.369 0.316 1.00 0.00 N ATOM 38 CA CYS A 3 -1.443 1.016 0.045 1.00 0.00 C ATOM 39 C CYS A 3 -1.914 0.046 1.124 1.00 0.00 C ATOM 40 O CYS A 3 -1.260 -0.962 1.393 1.00 0.00 O ATOM 41 CB CYS A 3 0.084 0.999 -0.037 1.00 0.00 C ATOM 42 SG CYS A 3 0.758 -0.364 -1.042 1.00 0.00 S ATOM 0 H CYS A 3 -1.348 2.890 0.983 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.858 0.697 -0.911 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.426 1.947 -0.453 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.491 0.928 0.972 1.00 0.00 H new ATOM 47 N HIS A 4 -3.049 0.356 1.741 1.00 0.00 N ATOM 48 CA HIS A 4 -3.602 -0.484 2.790 1.00 0.00 C ATOM 49 C HIS A 4 -4.552 -1.528 2.209 1.00 0.00 C ATOM 50 O HIS A 4 -5.212 -1.286 1.198 1.00 0.00 O ATOM 51 CB HIS A 4 -4.335 0.371 3.827 1.00 0.00 C ATOM 52 CG HIS A 4 -3.750 1.729 4.031 1.00 0.00 C ATOM 53 ND1 HIS A 4 -3.871 2.761 3.123 1.00 0.00 N ATOM 54 CD2 HIS A 4 -3.046 2.220 5.063 1.00 0.00 C ATOM 55 CE1 HIS A 4 -3.258 3.831 3.596 1.00 0.00 C ATOM 56 NE2 HIS A 4 -2.748 3.528 4.775 1.00 0.00 N ATOM 0 H HIS A 4 -3.603 1.186 1.530 1.00 0.00 H new ATOM 0 HA HIS A 4 -2.776 -1.003 3.277 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -5.376 0.479 3.521 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -4.337 -0.158 4.780 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -2.765 1.683 5.957 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -3.186 4.789 3.103 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -2.219 4.162 5.374 1.00 0.00 H new ATOM 65 N PRO A 5 -4.635 -2.710 2.845 1.00 0.00 N ATOM 66 CA PRO A 5 -5.511 -3.794 2.387 1.00 0.00 C ATOM 67 C PRO A 5 -6.945 -3.327 2.168 1.00 0.00 C ATOM 68 O PRO A 5 -7.553 -3.620 1.138 1.00 0.00 O ATOM 69 CB PRO A 5 -5.449 -4.809 3.527 1.00 0.00 C ATOM 70 CG PRO A 5 -4.141 -4.556 4.194 1.00 0.00 C ATOM 71 CD PRO A 5 -3.883 -3.080 4.058 1.00 0.00 C ATOM 0 HA PRO A 5 -5.192 -4.195 1.425 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -6.279 -4.675 4.221 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -5.510 -5.830 3.151 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -4.175 -4.851 5.243 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -3.346 -5.136 3.725 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -4.233 -2.529 4.931 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -2.819 -2.866 3.952 1.00 0.00 H new ATOM 79 N GLN A 6 -7.481 -2.598 3.141 1.00 0.00 N ATOM 80 CA GLN A 6 -8.845 -2.089 3.054 1.00 0.00 C ATOM 81 C GLN A 6 -9.015 -1.198 1.827 1.00 0.00 C ATOM 82 O GLN A 6 -10.097 -1.126 1.245 1.00 0.00 O ATOM 83 CB GLN A 6 -9.203 -1.309 4.320 1.00 0.00 C ATOM 84 CG GLN A 6 -9.719 -2.185 5.449 1.00 0.00 C ATOM 85 CD GLN A 6 -10.414 -1.388 6.535 1.00 0.00 C ATOM 86 OE1 GLN A 6 -10.053 -1.470 7.709 1.00 0.00 O ATOM 87 NE2 GLN A 6 -11.418 -0.610 6.148 1.00 0.00 N ATOM 0 H GLN A 6 -6.991 -2.346 4.000 1.00 0.00 H new ATOM 0 HA GLN A 6 -9.519 -2.940 2.959 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -8.322 -0.768 4.665 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -9.959 -0.563 4.075 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -10.413 -2.922 5.044 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -8.886 -2.737 5.885 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -11.684 -0.572 5.164 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -11.923 -0.050 6.835 1.00 0.00 H new ATOM 96 N CYS A 7 -7.939 -0.521 1.441 1.00 0.00 N ATOM 97 CA CYS A 7 -7.967 0.365 0.284 1.00 0.00 C ATOM 98 C CYS A 7 -7.781 -0.423 -1.009 1.00 0.00 C ATOM 99 O CYS A 7 -8.303 -0.047 -2.059 1.00 0.00 O ATOM 100 CB CYS A 7 -6.878 1.433 0.407 1.00 0.00 C ATOM 101 SG CYS A 7 -7.456 3.127 0.064 1.00 0.00 S ATOM 0 H CYS A 7 -7.036 -0.569 1.913 1.00 0.00 H new ATOM 0 HA CYS A 7 -8.942 0.852 0.254 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -6.463 1.399 1.414 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -6.067 1.191 -0.280 1.00 0.00 H new ATOM 106 N GLY A 8 -7.031 -1.518 -0.926 1.00 0.00 N ATOM 107 CA GLY A 8 -6.787 -2.342 -2.095 1.00 0.00 C ATOM 108 C GLY A 8 -5.308 -2.563 -2.346 1.00 0.00 C ATOM 109 O GLY A 8 -4.766 -2.100 -3.349 1.00 0.00 O ATOM 0 H GLY A 8 -6.588 -1.849 -0.069 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.279 -3.306 -1.966 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -7.235 -1.870 -2.969 1.00 0.00 H new ATOM 113 N MET A 9 -4.655 -3.273 -1.431 1.00 0.00 N ATOM 114 CA MET A 9 -3.230 -3.554 -1.556 1.00 0.00 C ATOM 115 C MET A 9 -2.939 -4.355 -2.820 1.00 0.00 C ATOM 116 O MET A 9 -2.866 -5.583 -2.786 1.00 0.00 O ATOM 117 CB MET A 9 -2.731 -4.317 -0.328 1.00 0.00 C ATOM 118 CG MET A 9 -3.449 -5.638 -0.100 1.00 0.00 C ATOM 119 SD MET A 9 -2.370 -7.068 -0.315 1.00 0.00 S ATOM 120 CE MET A 9 -1.340 -6.937 1.145 1.00 0.00 C ATOM 0 H MET A 9 -5.090 -3.664 -0.595 1.00 0.00 H new ATOM 0 HA MET A 9 -2.703 -2.602 -1.624 1.00 0.00 H new ATOM 0 HB2 MET A 9 -1.663 -4.507 -0.438 1.00 0.00 H new ATOM 0 HB3 MET A 9 -2.854 -3.689 0.554 1.00 0.00 H new ATOM 0 HG2 MET A 9 -3.865 -5.651 0.907 1.00 0.00 H new ATOM 0 HG3 MET A 9 -4.288 -5.714 -0.792 1.00 0.00 H new ATOM 0 HE1 MET A 9 -0.630 -7.764 1.165 1.00 0.00 H new ATOM 0 HE2 MET A 9 -0.796 -5.993 1.123 1.00 0.00 H new ATOM 0 HE3 MET A 9 -1.966 -6.974 2.036 1.00 0.00 H new ATOM 130 N VAL A 10 -2.772 -3.651 -3.935 1.00 0.00 N ATOM 131 CA VAL A 10 -2.487 -4.296 -5.211 1.00 0.00 C ATOM 132 C VAL A 10 -1.059 -4.011 -5.660 1.00 0.00 C ATOM 133 O VAL A 10 -0.428 -4.837 -6.319 1.00 0.00 O ATOM 134 CB VAL A 10 -3.461 -3.828 -6.308 1.00 0.00 C ATOM 135 CG1 VAL A 10 -3.278 -4.654 -7.573 1.00 0.00 C ATOM 136 CG2 VAL A 10 -4.898 -3.906 -5.815 1.00 0.00 C ATOM 0 H VAL A 10 -2.829 -2.634 -3.980 1.00 0.00 H new ATOM 0 HA VAL A 10 -2.612 -5.368 -5.060 1.00 0.00 H new ATOM 0 HB VAL A 10 -3.239 -2.788 -6.546 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -3.975 -4.309 -8.337 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -2.256 -4.542 -7.936 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -3.472 -5.704 -7.353 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -5.572 -3.571 -6.604 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -5.135 -4.936 -5.547 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -5.018 -3.267 -4.940 1.00 0.00 H new ATOM 146 N GLU A 11 -0.554 -2.837 -5.297 1.00 0.00 N ATOM 147 CA GLU A 11 0.801 -2.442 -5.661 1.00 0.00 C ATOM 148 C GLU A 11 1.749 -2.611 -4.478 1.00 0.00 C ATOM 149 O GLU A 11 1.441 -2.198 -3.360 1.00 0.00 O ATOM 150 CB GLU A 11 0.821 -0.991 -6.143 1.00 0.00 C ATOM 151 CG GLU A 11 -0.216 -0.692 -7.213 1.00 0.00 C ATOM 152 CD GLU A 11 -1.489 -0.099 -6.641 1.00 0.00 C ATOM 153 OE1 GLU A 11 -1.403 0.938 -5.951 1.00 0.00 O ATOM 154 OE2 GLU A 11 -2.572 -0.672 -6.883 1.00 0.00 O ATOM 0 H GLU A 11 -1.063 -2.142 -4.751 1.00 0.00 H new ATOM 0 HA GLU A 11 1.138 -3.089 -6.471 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.653 -0.332 -5.292 1.00 0.00 H new ATOM 0 HB3 GLU A 11 1.812 -0.760 -6.534 1.00 0.00 H new ATOM 0 HG2 GLU A 11 0.208 -0.000 -7.941 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -0.456 -1.611 -7.748 1.00 0.00 H new ATOM 161 N GLU A 12 2.903 -3.220 -4.732 1.00 0.00 N ATOM 162 CA GLU A 12 3.899 -3.446 -3.688 1.00 0.00 C ATOM 163 C GLU A 12 4.220 -2.150 -2.948 1.00 0.00 C ATOM 164 O GLU A 12 4.833 -1.240 -3.506 1.00 0.00 O ATOM 165 CB GLU A 12 5.176 -4.032 -4.292 1.00 0.00 C ATOM 166 CG GLU A 12 5.852 -5.062 -3.402 1.00 0.00 C ATOM 167 CD GLU A 12 7.364 -5.027 -3.515 1.00 0.00 C ATOM 168 OE1 GLU A 12 7.910 -5.727 -4.394 1.00 0.00 O ATOM 169 OE2 GLU A 12 8.001 -4.300 -2.724 1.00 0.00 O ATOM 0 H GLU A 12 3.173 -3.567 -5.653 1.00 0.00 H new ATOM 0 HA GLU A 12 3.483 -4.156 -2.973 1.00 0.00 H new ATOM 0 HB2 GLU A 12 4.937 -4.493 -5.250 1.00 0.00 H new ATOM 0 HB3 GLU A 12 5.877 -3.222 -4.494 1.00 0.00 H new ATOM 0 HG2 GLU A 12 5.565 -4.886 -2.365 1.00 0.00 H new ATOM 0 HG3 GLU A 12 5.494 -6.057 -3.667 1.00 0.00 H new ATOM 176 N CYS A 13 3.802 -2.076 -1.688 1.00 0.00 N ATOM 177 CA CYS A 13 4.044 -0.893 -0.870 1.00 0.00 C ATOM 178 C CYS A 13 5.537 -0.695 -0.629 1.00 0.00 C ATOM 179 O CYS A 13 6.116 -1.303 0.271 1.00 0.00 O ATOM 180 CB CYS A 13 3.311 -1.012 0.467 1.00 0.00 C ATOM 181 SG CYS A 13 1.594 -1.608 0.327 1.00 0.00 S ATOM 0 H CYS A 13 3.294 -2.821 -1.212 1.00 0.00 H new ATOM 0 HA CYS A 13 3.663 -0.026 -1.409 1.00 0.00 H new ATOM 0 HB2 CYS A 13 3.867 -1.690 1.115 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.307 -0.037 0.954 1.00 0.00 H new ATOM 186 N ARG A 14 6.154 0.159 -1.439 1.00 0.00 N ATOM 187 CA ARG A 14 7.580 0.437 -1.313 1.00 0.00 C ATOM 188 C ARG A 14 7.896 1.057 0.045 1.00 0.00 C ATOM 189 O ARG A 14 7.966 2.279 0.179 1.00 0.00 O ATOM 190 CB ARG A 14 8.040 1.372 -2.433 1.00 0.00 C ATOM 191 CG ARG A 14 8.502 0.641 -3.683 1.00 0.00 C ATOM 192 CD ARG A 14 9.928 0.137 -3.538 1.00 0.00 C ATOM 193 NE ARG A 14 10.907 1.127 -3.982 1.00 0.00 N ATOM 194 CZ ARG A 14 12.170 0.837 -4.286 1.00 0.00 C ATOM 195 NH1 ARG A 14 12.611 -0.412 -4.195 1.00 0.00 N ATOM 196 NH2 ARG A 14 12.994 1.797 -4.682 1.00 0.00 N ATOM 0 H ARG A 14 5.689 0.670 -2.189 1.00 0.00 H new ATOM 0 HA ARG A 14 8.117 -0.508 -1.395 1.00 0.00 H new ATOM 0 HB2 ARG A 14 7.221 2.042 -2.695 1.00 0.00 H new ATOM 0 HB3 ARG A 14 8.855 1.994 -2.064 1.00 0.00 H new ATOM 0 HG2 ARG A 14 7.836 -0.199 -3.881 1.00 0.00 H new ATOM 0 HG3 ARG A 14 8.437 1.309 -4.542 1.00 0.00 H new ATOM 0 HD2 ARG A 14 10.118 -0.118 -2.495 1.00 0.00 H new ATOM 0 HD3 ARG A 14 10.050 -0.778 -4.117 1.00 0.00 H new ATOM 0 HE ARG A 14 10.605 2.098 -4.064 1.00 0.00 H new ATOM 0 HH11 ARG A 14 11.981 -1.154 -3.891 1.00 0.00 H new ATOM 0 HH12 ARG A 14 13.580 -0.629 -4.429 1.00 0.00 H new ATOM 0 HH21 ARG A 14 12.660 2.758 -4.754 1.00 0.00 H new ATOM 0 HH22 ARG A 14 13.962 1.574 -4.915 1.00 0.00 H new ATOM 210 N LYS A 15 8.084 0.207 1.049 1.00 0.00 N ATOM 211 CA LYS A 15 8.392 0.672 2.396 1.00 0.00 C ATOM 212 C LYS A 15 8.901 -0.474 3.264 1.00 0.00 C ATOM 213 O LYS A 15 9.800 -0.231 4.096 1.00 0.00 O ATOM 214 CB LYS A 15 7.154 1.302 3.037 1.00 0.00 C ATOM 215 CG LYS A 15 7.022 2.792 2.770 1.00 0.00 C ATOM 216 CD LYS A 15 6.350 3.508 3.930 1.00 0.00 C ATOM 217 CE LYS A 15 7.245 3.541 5.158 1.00 0.00 C ATOM 218 NZ LYS A 15 8.004 4.818 5.259 1.00 0.00 N ATOM 0 H LYS A 15 8.028 -0.807 0.955 1.00 0.00 H new ATOM 0 HA LYS A 15 9.177 1.425 2.323 1.00 0.00 H new ATOM 0 HB2 LYS A 15 6.264 0.794 2.664 1.00 0.00 H new ATOM 0 HB3 LYS A 15 7.188 1.136 4.114 1.00 0.00 H new ATOM 0 HG2 LYS A 15 8.009 3.221 2.599 1.00 0.00 H new ATOM 0 HG3 LYS A 15 6.444 2.950 1.860 1.00 0.00 H new ATOM 0 HD2 LYS A 15 6.099 4.527 3.634 1.00 0.00 H new ATOM 0 HD3 LYS A 15 5.413 3.007 4.175 1.00 0.00 H new ATOM 0 HE2 LYS A 15 6.638 3.408 6.053 1.00 0.00 H new ATOM 0 HE3 LYS A 15 7.944 2.705 5.120 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 8.602 4.800 6.110 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 8.603 4.933 4.417 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 7.338 5.614 5.321 1.00 0.00 H new TER 232 LYS A 15