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+ 159:sc= -0.661 (180deg=-1.54) USER MOD Single : A 4 HIS : no HD1:sc= -0.0467 X(o=-0.047,f=0) USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 0.576 7.561 1.503 1.00 0.00 N ATOM 2 CA ARG A 1 0.197 6.424 0.623 1.00 0.00 C ATOM 3 C ARG A 1 -0.891 5.569 1.265 1.00 0.00 C ATOM 4 O ARG A 1 -0.997 5.499 2.489 1.00 0.00 O ATOM 5 CB ARG A 1 1.444 5.579 0.354 1.00 0.00 C ATOM 6 CG ARG A 1 2.026 4.940 1.604 1.00 0.00 C ATOM 7 CD ARG A 1 3.085 5.827 2.241 1.00 0.00 C ATOM 8 NE ARG A 1 4.162 6.149 1.309 1.00 0.00 N ATOM 9 CZ ARG A 1 5.148 7.001 1.581 1.00 0.00 C ATOM 10 NH1 ARG A 1 5.197 7.616 2.756 1.00 0.00 N ATOM 11 NH2 ARG A 1 6.089 7.237 0.677 1.00 0.00 N ATOM 0 H1 ARG A 1 1.520 7.906 1.237 1.00 0.00 H new ATOM 0 H2 ARG A 1 -0.116 8.329 1.395 1.00 0.00 H new ATOM 0 H3 ARG A 1 0.589 7.244 2.493 1.00 0.00 H new ATOM 0 HA ARG A 1 -0.202 6.813 -0.314 1.00 0.00 H new ATOM 0 HB2 ARG A 1 1.195 4.796 -0.362 1.00 0.00 H new ATOM 0 HB3 ARG A 1 2.204 6.206 -0.111 1.00 0.00 H new ATOM 0 HG2 ARG A 1 1.228 4.750 2.322 1.00 0.00 H new ATOM 0 HG3 ARG A 1 2.463 3.974 1.351 1.00 0.00 H new ATOM 0 HD2 ARG A 1 2.622 6.749 2.592 1.00 0.00 H new ATOM 0 HD3 ARG A 1 3.500 5.325 3.115 1.00 0.00 H new ATOM 0 HE ARG A 1 4.159 5.694 0.396 1.00 0.00 H new ATOM 0 HH11 ARG A 1 4.477 7.437 3.456 1.00 0.00 H new ATOM 0 HH12 ARG A 1 5.955 8.268 2.959 1.00 0.00 H new ATOM 0 HH21 ARG A 1 6.057 6.766 -0.227 1.00 0.00 H new ATOM 0 HH22 ARG A 1 6.844 7.890 0.886 1.00 0.00 H new ATOM 27 N CYS A 2 -1.696 4.920 0.430 1.00 0.00 N ATOM 28 CA CYS A 2 -2.776 4.069 0.916 1.00 0.00 C ATOM 29 C CYS A 2 -2.505 2.605 0.589 1.00 0.00 C ATOM 30 O CYS A 2 -3.050 2.061 -0.371 1.00 0.00 O ATOM 31 CB CYS A 2 -4.110 4.501 0.303 1.00 0.00 C ATOM 32 SG CYS A 2 -5.556 4.174 1.364 1.00 0.00 S ATOM 0 H CYS A 2 -1.621 4.967 -0.586 1.00 0.00 H new ATOM 0 HA CYS A 2 -2.829 4.177 1.999 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -4.068 5.568 0.083 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -4.245 3.984 -0.647 1.00 0.00 H new ATOM 37 N CYS A 3 -1.662 1.971 1.397 1.00 0.00 N ATOM 38 CA CYS A 3 -1.322 0.568 1.198 1.00 0.00 C ATOM 39 C CYS A 3 -2.170 -0.327 2.097 1.00 0.00 C ATOM 40 O CYS A 3 -1.742 -1.411 2.492 1.00 0.00 O ATOM 41 CB CYS A 3 0.163 0.335 1.480 1.00 0.00 C ATOM 42 SG CYS A 3 0.845 -1.157 0.687 1.00 0.00 S ATOM 0 H CYS A 3 -1.202 2.407 2.196 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.530 0.312 0.159 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.727 1.204 1.141 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.310 0.260 2.557 1.00 0.00 H new ATOM 47 N HIS A 4 -3.373 0.138 2.419 1.00 0.00 N ATOM 48 CA HIS A 4 -4.282 -0.613 3.271 1.00 0.00 C ATOM 49 C HIS A 4 -4.999 -1.702 2.477 1.00 0.00 C ATOM 50 O HIS A 4 -5.409 -1.479 1.338 1.00 0.00 O ATOM 51 CB HIS A 4 -5.310 0.331 3.894 1.00 0.00 C ATOM 52 CG HIS A 4 -4.747 1.210 4.947 1.00 0.00 C ATOM 53 ND1 HIS A 4 -5.260 2.446 5.277 1.00 0.00 N ATOM 54 CD2 HIS A 4 -3.700 1.011 5.744 1.00 0.00 C ATOM 55 CE1 HIS A 4 -4.533 2.970 6.248 1.00 0.00 C ATOM 56 NE2 HIS A 4 -3.575 2.114 6.552 1.00 0.00 N ATOM 0 H HIS A 4 -3.740 1.035 2.100 1.00 0.00 H new ATOM 0 HA HIS A 4 -3.698 -1.088 4.059 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -5.745 0.950 3.109 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -6.121 -0.259 4.320 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -3.063 0.139 5.754 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -4.694 3.932 6.712 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -2.861 2.249 7.268 1.00 0.00 H new ATOM 65 N PRO A 5 -5.171 -2.898 3.069 1.00 0.00 N ATOM 66 CA PRO A 5 -5.855 -4.009 2.403 1.00 0.00 C ATOM 67 C PRO A 5 -7.240 -3.608 1.909 1.00 0.00 C ATOM 68 O PRO A 5 -7.782 -4.214 0.984 1.00 0.00 O ATOM 69 CB PRO A 5 -5.965 -5.074 3.495 1.00 0.00 C ATOM 70 CG PRO A 5 -4.877 -4.750 4.460 1.00 0.00 C ATOM 71 CD PRO A 5 -4.727 -3.255 4.429 1.00 0.00 C ATOM 0 HA PRO A 5 -5.317 -4.350 1.518 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -6.942 -5.045 3.977 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -5.842 -6.076 3.083 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -5.129 -5.096 5.462 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -3.946 -5.241 4.178 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -5.339 -2.773 5.191 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -3.696 -2.950 4.609 1.00 0.00 H new ATOM 79 N GLN A 6 -7.805 -2.578 2.532 1.00 0.00 N ATOM 80 CA GLN A 6 -9.125 -2.085 2.161 1.00 0.00 C ATOM 81 C GLN A 6 -9.031 -1.116 0.987 1.00 0.00 C ATOM 82 O GLN A 6 -9.906 -1.087 0.121 1.00 0.00 O ATOM 83 CB GLN A 6 -9.782 -1.394 3.358 1.00 0.00 C ATOM 84 CG GLN A 6 -10.738 -2.290 4.128 1.00 0.00 C ATOM 85 CD GLN A 6 -12.110 -2.366 3.488 1.00 0.00 C ATOM 86 OE1 GLN A 6 -12.949 -1.487 3.683 1.00 0.00 O ATOM 87 NE2 GLN A 6 -12.346 -3.422 2.717 1.00 0.00 N ATOM 0 H GLN A 6 -7.366 -2.068 3.299 1.00 0.00 H new ATOM 0 HA GLN A 6 -9.736 -2.935 1.858 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -9.004 -1.040 4.035 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -10.323 -0.515 3.008 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -10.316 -3.293 4.194 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -10.837 -1.918 5.148 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -11.622 -4.127 2.583 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -13.252 -3.527 2.260 1.00 0.00 H new ATOM 96 N CYS A 7 -7.964 -0.325 0.965 1.00 0.00 N ATOM 97 CA CYS A 7 -7.752 0.647 -0.102 1.00 0.00 C ATOM 98 C CYS A 7 -7.533 -0.053 -1.440 1.00 0.00 C ATOM 99 O CYS A 7 -7.889 0.475 -2.493 1.00 0.00 O ATOM 100 CB CYS A 7 -6.553 1.542 0.225 1.00 0.00 C ATOM 101 SG CYS A 7 -6.902 3.326 0.102 1.00 0.00 S ATOM 0 H CYS A 7 -7.231 -0.338 1.675 1.00 0.00 H new ATOM 0 HA CYS A 7 -8.646 1.266 -0.180 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -6.211 1.318 1.235 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -5.734 1.295 -0.451 1.00 0.00 H new ATOM 106 N GLY A 8 -6.947 -1.245 -1.390 1.00 0.00 N ATOM 107 CA GLY A 8 -6.691 -1.997 -2.604 1.00 0.00 C ATOM 108 C GLY A 8 -5.222 -2.008 -2.980 1.00 0.00 C ATOM 109 O GLY A 8 -4.865 -1.718 -4.122 1.00 0.00 O ATOM 0 H GLY A 8 -6.645 -1.703 -0.530 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.037 -3.022 -2.472 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -7.269 -1.568 -3.422 1.00 0.00 H new ATOM 113 N MET A 9 -4.369 -2.342 -2.017 1.00 0.00 N ATOM 114 CA MET A 9 -2.931 -2.389 -2.253 1.00 0.00 C ATOM 115 C MET A 9 -2.550 -3.636 -3.046 1.00 0.00 C ATOM 116 O MET A 9 -1.828 -4.503 -2.553 1.00 0.00 O ATOM 117 CB MET A 9 -2.175 -2.362 -0.923 1.00 0.00 C ATOM 118 CG MET A 9 -2.612 -3.449 0.048 1.00 0.00 C ATOM 119 SD MET A 9 -1.335 -4.693 0.325 1.00 0.00 S ATOM 120 CE MET A 9 -1.738 -5.227 1.986 1.00 0.00 C ATOM 0 H MET A 9 -4.649 -2.584 -1.066 1.00 0.00 H new ATOM 0 HA MET A 9 -2.654 -1.512 -2.838 1.00 0.00 H new ATOM 0 HB2 MET A 9 -1.108 -2.469 -1.119 1.00 0.00 H new ATOM 0 HB3 MET A 9 -2.317 -1.389 -0.454 1.00 0.00 H new ATOM 0 HG2 MET A 9 -2.881 -2.992 1.001 1.00 0.00 H new ATOM 0 HG3 MET A 9 -3.509 -3.935 -0.337 1.00 0.00 H new ATOM 0 HE1 MET A 9 -1.035 -5.998 2.301 1.00 0.00 H new ATOM 0 HE2 MET A 9 -1.674 -4.378 2.667 1.00 0.00 H new ATOM 0 HE3 MET A 9 -2.750 -5.630 2.003 1.00 0.00 H new ATOM 130 N VAL A 10 -3.039 -3.718 -4.279 1.00 0.00 N ATOM 131 CA VAL A 10 -2.752 -4.854 -5.141 1.00 0.00 C ATOM 132 C VAL A 10 -1.263 -4.943 -5.458 1.00 0.00 C ATOM 133 O VAL A 10 -0.728 -6.031 -5.669 1.00 0.00 O ATOM 134 CB VAL A 10 -3.542 -4.765 -6.459 1.00 0.00 C ATOM 135 CG1 VAL A 10 -5.001 -5.132 -6.235 1.00 0.00 C ATOM 136 CG2 VAL A 10 -3.421 -3.374 -7.064 1.00 0.00 C ATOM 0 H VAL A 10 -3.637 -3.008 -4.703 1.00 0.00 H new ATOM 0 HA VAL A 10 -3.057 -5.750 -4.600 1.00 0.00 H new ATOM 0 HB VAL A 10 -3.116 -5.480 -7.163 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -5.543 -5.063 -7.178 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -5.065 -6.151 -5.853 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -5.442 -4.445 -5.512 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -3.986 -3.332 -7.995 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -3.817 -2.637 -6.365 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.373 -3.155 -7.266 1.00 0.00 H new ATOM 146 N GLU A 11 -0.600 -3.792 -5.488 1.00 0.00 N ATOM 147 CA GLU A 11 0.828 -3.741 -5.778 1.00 0.00 C ATOM 148 C GLU A 11 1.636 -3.554 -4.498 1.00 0.00 C ATOM 149 O GLU A 11 1.317 -2.702 -3.670 1.00 0.00 O ATOM 150 CB GLU A 11 1.131 -2.605 -6.757 1.00 0.00 C ATOM 151 CG GLU A 11 1.071 -3.027 -8.216 1.00 0.00 C ATOM 152 CD GLU A 11 -0.164 -2.506 -8.924 1.00 0.00 C ATOM 153 OE1 GLU A 11 -1.137 -2.141 -8.231 1.00 0.00 O ATOM 154 OE2 GLU A 11 -0.159 -2.463 -10.173 1.00 0.00 O ATOM 0 H GLU A 11 -1.028 -2.883 -5.315 1.00 0.00 H new ATOM 0 HA GLU A 11 1.115 -4.689 -6.233 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.420 -1.795 -6.592 1.00 0.00 H new ATOM 0 HB3 GLU A 11 2.123 -2.207 -6.543 1.00 0.00 H new ATOM 0 HG2 GLU A 11 1.961 -2.665 -8.732 1.00 0.00 H new ATOM 0 HG3 GLU A 11 1.088 -4.115 -8.276 1.00 0.00 H new ATOM 161 N GLU A 12 2.684 -4.358 -4.344 1.00 0.00 N ATOM 162 CA GLU A 12 3.539 -4.281 -3.164 1.00 0.00 C ATOM 163 C GLU A 12 4.146 -2.889 -3.020 1.00 0.00 C ATOM 164 O GLU A 12 5.156 -2.573 -3.649 1.00 0.00 O ATOM 165 CB GLU A 12 4.650 -5.330 -3.246 1.00 0.00 C ATOM 166 CG GLU A 12 4.968 -5.984 -1.911 1.00 0.00 C ATOM 167 CD GLU A 12 6.377 -6.540 -1.856 1.00 0.00 C ATOM 168 OE1 GLU A 12 6.758 -7.286 -2.783 1.00 0.00 O ATOM 169 OE2 GLU A 12 7.100 -6.231 -0.885 1.00 0.00 O ATOM 0 H GLU A 12 2.961 -5.069 -5.020 1.00 0.00 H new ATOM 0 HA GLU A 12 2.924 -4.480 -2.286 1.00 0.00 H new ATOM 0 HB2 GLU A 12 4.358 -6.101 -3.959 1.00 0.00 H new ATOM 0 HB3 GLU A 12 5.553 -4.861 -3.636 1.00 0.00 H new ATOM 0 HG2 GLU A 12 4.838 -5.253 -1.113 1.00 0.00 H new ATOM 0 HG3 GLU A 12 4.256 -6.789 -1.726 1.00 0.00 H new ATOM 176 N CYS A 13 3.523 -2.061 -2.187 1.00 0.00 N ATOM 177 CA CYS A 13 4.002 -0.703 -1.960 1.00 0.00 C ATOM 178 C CYS A 13 5.420 -0.712 -1.398 1.00 0.00 C ATOM 179 O CYS A 13 5.785 -1.597 -0.624 1.00 0.00 O ATOM 180 CB CYS A 13 3.066 0.036 -1.002 1.00 0.00 C ATOM 181 SG CYS A 13 2.841 -0.793 0.605 1.00 0.00 S ATOM 0 H CYS A 13 2.686 -2.307 -1.659 1.00 0.00 H new ATOM 0 HA CYS A 13 4.014 -0.184 -2.918 1.00 0.00 H new ATOM 0 HB2 CYS A 13 3.457 1.039 -0.830 1.00 0.00 H new ATOM 0 HB3 CYS A 13 2.093 0.151 -1.479 1.00 0.00 H new ATOM 186 N ARG A 14 6.214 0.278 -1.792 1.00 0.00 N ATOM 187 CA ARG A 14 7.592 0.383 -1.327 1.00 0.00 C ATOM 188 C ARG A 14 7.723 1.457 -0.251 1.00 0.00 C ATOM 189 O ARG A 14 7.570 2.647 -0.526 1.00 0.00 O ATOM 190 CB ARG A 14 8.524 0.702 -2.498 1.00 0.00 C ATOM 191 CG ARG A 14 8.583 -0.399 -3.544 1.00 0.00 C ATOM 192 CD ARG A 14 9.782 -1.309 -3.328 1.00 0.00 C ATOM 193 NE ARG A 14 10.990 -0.784 -3.959 1.00 0.00 N ATOM 194 CZ ARG A 14 12.068 -1.518 -4.223 1.00 0.00 C ATOM 195 NH1 ARG A 14 12.093 -2.809 -3.912 1.00 0.00 N ATOM 196 NH2 ARG A 14 13.124 -0.962 -4.799 1.00 0.00 N ATOM 0 H ARG A 14 5.927 1.019 -2.432 1.00 0.00 H new ATOM 0 HA ARG A 14 7.877 -0.576 -0.894 1.00 0.00 H new ATOM 0 HB2 ARG A 14 8.194 1.626 -2.973 1.00 0.00 H new ATOM 0 HB3 ARG A 14 9.528 0.882 -2.114 1.00 0.00 H new ATOM 0 HG2 ARG A 14 7.666 -0.988 -3.506 1.00 0.00 H new ATOM 0 HG3 ARG A 14 8.636 0.045 -4.538 1.00 0.00 H new ATOM 0 HD2 ARG A 14 9.956 -1.432 -2.259 1.00 0.00 H new ATOM 0 HD3 ARG A 14 9.563 -2.298 -3.731 1.00 0.00 H new ATOM 0 HE ARG A 14 11.008 0.204 -4.212 1.00 0.00 H new ATOM 0 HH11 ARG A 14 11.283 -3.243 -3.469 1.00 0.00 H new ATOM 0 HH12 ARG A 14 12.922 -3.367 -4.117 1.00 0.00 H new ATOM 0 HH21 ARG A 14 13.111 0.029 -5.040 1.00 0.00 H new ATOM 0 HH22 ARG A 14 13.950 -1.525 -5.001 1.00 0.00 H new ATOM 210 N LYS A 15 8.007 1.027 0.974 1.00 0.00 N ATOM 211 CA LYS A 15 8.158 1.952 2.092 1.00 0.00 C ATOM 212 C LYS A 15 9.562 2.548 2.118 1.00 0.00 C ATOM 213 O LYS A 15 10.530 1.774 2.273 1.00 0.00 O ATOM 214 CB LYS A 15 7.869 1.238 3.414 1.00 0.00 C ATOM 215 CG LYS A 15 7.203 2.126 4.451 1.00 0.00 C ATOM 216 CD LYS A 15 7.567 1.701 5.865 1.00 0.00 C ATOM 217 CE LYS A 15 6.846 0.424 6.264 1.00 0.00 C ATOM 218 NZ LYS A 15 6.936 0.170 7.729 1.00 0.00 N ATOM 0 H LYS A 15 8.137 0.045 1.218 1.00 0.00 H new ATOM 0 HA LYS A 15 7.441 2.763 1.961 1.00 0.00 H new ATOM 0 HB2 LYS A 15 7.229 0.377 3.220 1.00 0.00 H new ATOM 0 HB3 LYS A 15 8.804 0.855 3.822 1.00 0.00 H new ATOM 0 HG2 LYS A 15 7.504 3.161 4.292 1.00 0.00 H new ATOM 0 HG3 LYS A 15 6.121 2.086 4.325 1.00 0.00 H new ATOM 0 HD2 LYS A 15 8.644 1.549 5.935 1.00 0.00 H new ATOM 0 HD3 LYS A 15 7.311 2.498 6.563 1.00 0.00 H new ATOM 0 HE2 LYS A 15 5.798 0.492 5.971 1.00 0.00 H new ATOM 0 HE3 LYS A 15 7.274 -0.419 5.722 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 6.432 -0.710 7.960 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 7.935 0.080 8.005 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 6.504 0.962 8.246 1.00 0.00 H new TER 232 LYS A 15