USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=3 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+ -146:sc= 0.00574 (180deg=0) USER MOD Single : A 4 HIS : no HD1:sc= -0.0125 X(o=-0.013,f=0) USER MOD Single : A 6 GLN : amide:sc= -0.0192 X(o=-0.019,f=-0.019) USER MOD Single : A 9 MET CE :methyl 153:sc= -0.165 (180deg=-1.21) USER MOD Single : A 15 LYS NZ :NH3+ 156:sc= -0.0677 (180deg=-0.383) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.356 6.370 -0.052 1.00 0.00 N ATOM 2 CA ARG A 1 0.049 5.891 -0.575 1.00 0.00 C ATOM 3 C ARG A 1 -0.588 4.881 0.374 1.00 0.00 C ATOM 4 O ARG A 1 0.071 4.358 1.273 1.00 0.00 O ATOM 5 CB ARG A 1 0.276 5.256 -1.948 1.00 0.00 C ATOM 6 CG ARG A 1 -0.857 5.508 -2.929 1.00 0.00 C ATOM 7 CD ARG A 1 -0.557 6.692 -3.835 1.00 0.00 C ATOM 8 NE ARG A 1 -1.563 6.849 -4.882 1.00 0.00 N ATOM 9 CZ ARG A 1 -1.623 6.089 -5.973 1.00 0.00 C ATOM 10 NH1 ARG A 1 -0.738 5.119 -6.164 1.00 0.00 N ATOM 11 NH2 ARG A 1 -2.571 6.300 -6.876 1.00 0.00 N ATOM 0 H1 ARG A 1 1.493 7.365 -0.320 1.00 0.00 H new ATOM 0 H2 ARG A 1 1.367 6.286 0.985 1.00 0.00 H new ATOM 0 H3 ARG A 1 2.123 5.794 -0.454 1.00 0.00 H new ATOM 0 HA ARG A 1 -0.634 6.736 -0.660 1.00 0.00 H new ATOM 0 HB2 ARG A 1 1.203 5.644 -2.370 1.00 0.00 H new ATOM 0 HB3 ARG A 1 0.407 4.181 -1.825 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -1.020 4.617 -3.535 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -1.780 5.693 -2.380 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -0.510 7.603 -3.238 1.00 0.00 H new ATOM 0 HD3 ARG A 1 0.424 6.560 -4.292 1.00 0.00 H new ATOM 0 HE ARG A 1 -2.261 7.585 -4.771 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -0.007 4.953 -5.473 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -0.789 4.540 -7.002 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -3.254 7.044 -6.734 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -2.617 5.718 -7.712 1.00 0.00 H new ATOM 27 N CYS A 2 -1.872 4.611 0.168 1.00 0.00 N ATOM 28 CA CYS A 2 -2.598 3.662 1.005 1.00 0.00 C ATOM 29 C CYS A 2 -2.318 2.227 0.570 1.00 0.00 C ATOM 30 O CYS A 2 -2.592 1.848 -0.569 1.00 0.00 O ATOM 31 CB CYS A 2 -4.101 3.942 0.945 1.00 0.00 C ATOM 32 SG CYS A 2 -5.110 2.797 1.940 1.00 0.00 S ATOM 0 H CYS A 2 -2.432 5.036 -0.571 1.00 0.00 H new ATOM 0 HA CYS A 2 -2.254 3.785 2.032 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -4.284 4.961 1.286 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -4.428 3.890 -0.093 1.00 0.00 H new ATOM 37 N CYS A 3 -1.773 1.433 1.485 1.00 0.00 N ATOM 38 CA CYS A 3 -1.459 0.038 1.198 1.00 0.00 C ATOM 39 C CYS A 3 -2.343 -0.903 2.014 1.00 0.00 C ATOM 40 O CYS A 3 -2.004 -2.069 2.215 1.00 0.00 O ATOM 41 CB CYS A 3 0.015 -0.245 1.497 1.00 0.00 C ATOM 42 SG CYS A 3 0.777 -1.471 0.386 1.00 0.00 S ATOM 0 H CYS A 3 -1.539 1.732 2.432 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.652 -0.140 0.140 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.574 0.688 1.429 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.105 -0.596 2.525 1.00 0.00 H new ATOM 47 N HIS A 4 -3.476 -0.389 2.484 1.00 0.00 N ATOM 48 CA HIS A 4 -4.405 -1.178 3.277 1.00 0.00 C ATOM 49 C HIS A 4 -5.367 -1.955 2.381 1.00 0.00 C ATOM 50 O HIS A 4 -5.795 -1.457 1.340 1.00 0.00 O ATOM 51 CB HIS A 4 -5.195 -0.262 4.209 1.00 0.00 C ATOM 52 CG HIS A 4 -4.341 0.553 5.105 1.00 0.00 C ATOM 53 ND1 HIS A 4 -4.709 1.778 5.620 1.00 0.00 N ATOM 54 CD2 HIS A 4 -3.122 0.297 5.574 1.00 0.00 C ATOM 55 CE1 HIS A 4 -3.730 2.240 6.377 1.00 0.00 C ATOM 56 NE2 HIS A 4 -2.749 1.355 6.366 1.00 0.00 N ATOM 0 H HIS A 4 -3.771 0.575 2.327 1.00 0.00 H new ATOM 0 HA HIS A 4 -3.831 -1.893 3.866 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -5.817 0.403 3.610 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -5.869 -0.868 4.815 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -2.532 -0.584 5.369 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -3.731 3.178 6.912 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -1.863 1.443 6.863 1.00 0.00 H new ATOM 65 N PRO A 5 -5.734 -3.185 2.777 1.00 0.00 N ATOM 66 CA PRO A 5 -6.661 -4.012 2.001 1.00 0.00 C ATOM 67 C PRO A 5 -7.975 -3.287 1.730 1.00 0.00 C ATOM 68 O PRO A 5 -8.696 -3.614 0.788 1.00 0.00 O ATOM 69 CB PRO A 5 -6.897 -5.231 2.894 1.00 0.00 C ATOM 70 CG PRO A 5 -5.711 -5.285 3.795 1.00 0.00 C ATOM 71 CD PRO A 5 -5.288 -3.860 4.010 1.00 0.00 C ATOM 0 HA PRO A 5 -6.260 -4.267 1.020 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -7.821 -5.130 3.463 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -6.985 -6.142 2.303 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -5.962 -5.764 4.741 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -4.906 -5.867 3.346 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -5.756 -3.431 4.896 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -4.210 -3.777 4.147 1.00 0.00 H new ATOM 79 N GLN A 6 -8.278 -2.297 2.567 1.00 0.00 N ATOM 80 CA GLN A 6 -9.501 -1.518 2.426 1.00 0.00 C ATOM 81 C GLN A 6 -9.486 -0.705 1.136 1.00 0.00 C ATOM 82 O GLN A 6 -10.461 -0.695 0.385 1.00 0.00 O ATOM 83 CB GLN A 6 -9.670 -0.587 3.630 1.00 0.00 C ATOM 84 CG GLN A 6 -10.667 -1.097 4.657 1.00 0.00 C ATOM 85 CD GLN A 6 -10.348 -2.501 5.133 1.00 0.00 C ATOM 86 OE1 GLN A 6 -11.092 -3.444 4.863 1.00 0.00 O ATOM 87 NE2 GLN A 6 -9.237 -2.646 5.845 1.00 0.00 N ATOM 0 H GLN A 6 -7.690 -2.017 3.352 1.00 0.00 H new ATOM 0 HA GLN A 6 -10.343 -2.209 2.384 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -8.702 -0.451 4.112 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -9.992 0.393 3.279 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -10.679 -0.421 5.512 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -11.668 -1.082 4.225 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -8.650 -1.836 6.045 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -8.970 -3.567 6.192 1.00 0.00 H new ATOM 96 N CYS A 7 -8.374 -0.023 0.887 1.00 0.00 N ATOM 97 CA CYS A 7 -8.229 0.795 -0.308 1.00 0.00 C ATOM 98 C CYS A 7 -7.804 -0.053 -1.502 1.00 0.00 C ATOM 99 O CYS A 7 -8.142 0.254 -2.645 1.00 0.00 O ATOM 100 CB CYS A 7 -7.209 1.909 -0.067 1.00 0.00 C ATOM 101 SG CYS A 7 -5.623 1.337 0.626 1.00 0.00 S ATOM 0 H CYS A 7 -7.558 -0.021 1.500 1.00 0.00 H new ATOM 0 HA CYS A 7 -9.198 1.241 -0.532 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -7.017 2.420 -1.010 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -7.644 2.644 0.610 1.00 0.00 H new ATOM 106 N GLY A 8 -7.064 -1.123 -1.230 1.00 0.00 N ATOM 107 CA GLY A 8 -6.608 -1.999 -2.294 1.00 0.00 C ATOM 108 C GLY A 8 -5.105 -2.196 -2.281 1.00 0.00 C ATOM 109 O GLY A 8 -4.382 -1.552 -3.040 1.00 0.00 O ATOM 0 H GLY A 8 -6.772 -1.399 -0.293 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.099 -2.968 -2.198 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.908 -1.583 -3.256 1.00 0.00 H new ATOM 113 N MET A 9 -4.634 -3.090 -1.417 1.00 0.00 N ATOM 114 CA MET A 9 -3.208 -3.371 -1.310 1.00 0.00 C ATOM 115 C MET A 9 -2.746 -4.281 -2.446 1.00 0.00 C ATOM 116 O MET A 9 -2.285 -5.398 -2.214 1.00 0.00 O ATOM 117 CB MET A 9 -2.895 -4.019 0.041 1.00 0.00 C ATOM 118 CG MET A 9 -3.587 -5.357 0.248 1.00 0.00 C ATOM 119 SD MET A 9 -2.510 -6.587 1.009 1.00 0.00 S ATOM 120 CE MET A 9 -1.755 -5.616 2.311 1.00 0.00 C ATOM 0 H MET A 9 -5.220 -3.632 -0.781 1.00 0.00 H new ATOM 0 HA MET A 9 -2.669 -2.426 -1.385 1.00 0.00 H new ATOM 0 HB2 MET A 9 -1.817 -4.159 0.126 1.00 0.00 H new ATOM 0 HB3 MET A 9 -3.192 -3.338 0.839 1.00 0.00 H new ATOM 0 HG2 MET A 9 -4.467 -5.213 0.875 1.00 0.00 H new ATOM 0 HG3 MET A 9 -3.938 -5.732 -0.713 1.00 0.00 H new ATOM 0 HE1 MET A 9 -1.463 -6.272 3.131 1.00 0.00 H new ATOM 0 HE2 MET A 9 -0.873 -5.108 1.921 1.00 0.00 H new ATOM 0 HE3 MET A 9 -2.469 -4.877 2.674 1.00 0.00 H new ATOM 130 N VAL A 10 -2.875 -3.793 -3.676 1.00 0.00 N ATOM 131 CA VAL A 10 -2.473 -4.561 -4.848 1.00 0.00 C ATOM 132 C VAL A 10 -1.080 -4.156 -5.321 1.00 0.00 C ATOM 133 O VAL A 10 -0.351 -4.963 -5.899 1.00 0.00 O ATOM 134 CB VAL A 10 -3.474 -4.382 -6.007 1.00 0.00 C ATOM 135 CG1 VAL A 10 -3.539 -2.925 -6.441 1.00 0.00 C ATOM 136 CG2 VAL A 10 -3.106 -5.280 -7.179 1.00 0.00 C ATOM 0 H VAL A 10 -3.255 -2.870 -3.886 1.00 0.00 H new ATOM 0 HA VAL A 10 -2.459 -5.610 -4.551 1.00 0.00 H new ATOM 0 HB VAL A 10 -4.462 -4.675 -5.653 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -4.251 -2.821 -7.260 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -3.859 -2.309 -5.601 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -2.553 -2.600 -6.774 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -3.825 -5.138 -7.986 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -2.107 -5.024 -7.534 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -3.122 -6.322 -6.858 1.00 0.00 H new ATOM 146 N GLU A 11 -0.716 -2.902 -5.074 1.00 0.00 N ATOM 147 CA GLU A 11 0.589 -2.391 -5.475 1.00 0.00 C ATOM 148 C GLU A 11 1.621 -2.607 -4.373 1.00 0.00 C ATOM 149 O GLU A 11 1.435 -2.165 -3.239 1.00 0.00 O ATOM 150 CB GLU A 11 0.496 -0.903 -5.818 1.00 0.00 C ATOM 151 CG GLU A 11 0.138 -0.635 -7.271 1.00 0.00 C ATOM 152 CD GLU A 11 1.360 -0.406 -8.139 1.00 0.00 C ATOM 153 OE1 GLU A 11 2.456 -0.867 -7.755 1.00 0.00 O ATOM 154 OE2 GLU A 11 1.221 0.235 -9.201 1.00 0.00 O ATOM 0 H GLU A 11 -1.307 -2.221 -4.598 1.00 0.00 H new ATOM 0 HA GLU A 11 0.909 -2.941 -6.360 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -0.252 -0.437 -5.176 1.00 0.00 H new ATOM 0 HB3 GLU A 11 1.450 -0.427 -5.594 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -0.429 -1.479 -7.663 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -0.511 0.239 -7.326 1.00 0.00 H new ATOM 161 N GLU A 12 2.709 -3.291 -4.713 1.00 0.00 N ATOM 162 CA GLU A 12 3.771 -3.566 -3.753 1.00 0.00 C ATOM 163 C GLU A 12 4.377 -2.269 -3.225 1.00 0.00 C ATOM 164 O GLU A 12 5.380 -1.783 -3.748 1.00 0.00 O ATOM 165 CB GLU A 12 4.858 -4.428 -4.397 1.00 0.00 C ATOM 166 CG GLU A 12 5.415 -5.497 -3.471 1.00 0.00 C ATOM 167 CD GLU A 12 6.264 -4.918 -2.356 1.00 0.00 C ATOM 168 OE1 GLU A 12 7.451 -4.623 -2.606 1.00 0.00 O ATOM 169 OE2 GLU A 12 5.741 -4.761 -1.233 1.00 0.00 O ATOM 0 H GLU A 12 2.878 -3.665 -5.647 1.00 0.00 H new ATOM 0 HA GLU A 12 3.337 -4.110 -2.914 1.00 0.00 H new ATOM 0 HB2 GLU A 12 4.450 -4.907 -5.287 1.00 0.00 H new ATOM 0 HB3 GLU A 12 5.673 -3.784 -4.726 1.00 0.00 H new ATOM 0 HG2 GLU A 12 4.590 -6.063 -3.038 1.00 0.00 H new ATOM 0 HG3 GLU A 12 6.014 -6.199 -4.051 1.00 0.00 H new ATOM 176 N CYS A 13 3.762 -1.714 -2.186 1.00 0.00 N ATOM 177 CA CYS A 13 4.241 -0.474 -1.588 1.00 0.00 C ATOM 178 C CYS A 13 5.614 -0.671 -0.953 1.00 0.00 C ATOM 179 O CYS A 13 5.758 -1.406 0.024 1.00 0.00 O ATOM 180 CB CYS A 13 3.248 0.027 -0.537 1.00 0.00 C ATOM 181 SG CYS A 13 2.769 -1.230 0.692 1.00 0.00 S ATOM 0 H CYS A 13 2.931 -2.104 -1.741 1.00 0.00 H new ATOM 0 HA CYS A 13 4.329 0.271 -2.379 1.00 0.00 H new ATOM 0 HB2 CYS A 13 3.685 0.880 -0.017 1.00 0.00 H new ATOM 0 HB3 CYS A 13 2.351 0.386 -1.042 1.00 0.00 H new ATOM 186 N ARG A 14 6.621 -0.009 -1.515 1.00 0.00 N ATOM 187 CA ARG A 14 7.983 -0.111 -1.004 1.00 0.00 C ATOM 188 C ARG A 14 8.504 1.255 -0.568 1.00 0.00 C ATOM 189 O ARG A 14 8.662 2.160 -1.387 1.00 0.00 O ATOM 190 CB ARG A 14 8.906 -0.705 -2.070 1.00 0.00 C ATOM 191 CG ARG A 14 8.717 -0.092 -3.448 1.00 0.00 C ATOM 192 CD ARG A 14 10.031 -0.015 -4.208 1.00 0.00 C ATOM 193 NE ARG A 14 10.652 1.303 -4.094 1.00 0.00 N ATOM 194 CZ ARG A 14 11.602 1.748 -4.914 1.00 0.00 C ATOM 195 NH1 ARG A 14 12.042 0.986 -5.907 1.00 0.00 N ATOM 196 NH2 ARG A 14 12.113 2.960 -4.740 1.00 0.00 N ATOM 0 H ARG A 14 6.519 0.604 -2.324 1.00 0.00 H new ATOM 0 HA ARG A 14 7.971 -0.769 -0.135 1.00 0.00 H new ATOM 0 HB2 ARG A 14 9.942 -0.568 -1.759 1.00 0.00 H new ATOM 0 HB3 ARG A 14 8.732 -1.779 -2.132 1.00 0.00 H new ATOM 0 HG2 ARG A 14 8.001 -0.686 -4.016 1.00 0.00 H new ATOM 0 HG3 ARG A 14 8.294 0.908 -3.348 1.00 0.00 H new ATOM 0 HD2 ARG A 14 10.716 -0.773 -3.827 1.00 0.00 H new ATOM 0 HD3 ARG A 14 9.856 -0.244 -5.259 1.00 0.00 H new ATOM 0 HE ARG A 14 10.339 1.918 -3.343 1.00 0.00 H new ATOM 0 HH11 ARG A 14 11.652 0.054 -6.046 1.00 0.00 H new ATOM 0 HH12 ARG A 14 12.770 1.333 -6.532 1.00 0.00 H new ATOM 0 HH21 ARG A 14 11.778 3.550 -3.978 1.00 0.00 H new ATOM 0 HH22 ARG A 14 12.841 3.302 -5.368 1.00 0.00 H new ATOM 210 N LYS A 15 8.769 1.395 0.727 1.00 0.00 N ATOM 211 CA LYS A 15 9.273 2.650 1.272 1.00 0.00 C ATOM 212 C LYS A 15 9.803 2.454 2.689 1.00 0.00 C ATOM 213 O LYS A 15 10.109 1.299 3.050 1.00 0.00 O ATOM 214 CB LYS A 15 8.170 3.710 1.269 1.00 0.00 C ATOM 215 CG LYS A 15 8.069 4.480 -0.037 1.00 0.00 C ATOM 216 CD LYS A 15 7.665 5.926 0.198 1.00 0.00 C ATOM 217 CE LYS A 15 8.872 6.850 0.186 1.00 0.00 C ATOM 218 NZ LYS A 15 9.491 6.940 -1.165 1.00 0.00 N ATOM 0 H LYS A 15 8.643 0.655 1.418 1.00 0.00 H new ATOM 0 HA LYS A 15 10.094 2.988 0.640 1.00 0.00 H new ATOM 0 HB2 LYS A 15 7.214 3.228 1.471 1.00 0.00 H new ATOM 0 HB3 LYS A 15 8.351 4.413 2.082 1.00 0.00 H new ATOM 0 HG2 LYS A 15 9.028 4.449 -0.554 1.00 0.00 H new ATOM 0 HG3 LYS A 15 7.340 3.999 -0.689 1.00 0.00 H new ATOM 0 HD2 LYS A 15 6.959 6.238 -0.572 1.00 0.00 H new ATOM 0 HD3 LYS A 15 7.150 6.010 1.155 1.00 0.00 H new ATOM 0 HE2 LYS A 15 8.570 7.845 0.514 1.00 0.00 H new ATOM 0 HE3 LYS A 15 9.612 6.490 0.901 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 10.015 7.835 -1.248 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 10.144 6.142 -1.301 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 8.747 6.906 -1.891 1.00 0.00 H new TER 232 LYS A 15