USER MOD reduce.3.24.130724 H: found=0, std=0, add=112, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 112 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 8 ASP CG :(NH2R) USER MOD NoAdj-H: A 1 GLY H2 : A 1 GLY N : A 8 ASP CG :(NH2R) USER MOD Single : A 1 GLY N :NH3+ -168:sc= -1.61 (180deg=-1.85) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.796 -3.219 -1.104 1.00 0.00 N ATOM 2 CA GLY A 1 1.694 -2.797 -0.045 1.00 0.00 C ATOM 3 C GLY A 1 1.229 -3.246 1.327 1.00 0.00 C ATOM 4 O GLY A 1 0.186 -3.889 1.451 1.00 0.00 O ATOM 0 H3 GLY A 1 1.252 -3.069 -2.026 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.689 -3.198 -0.236 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.780 -1.710 -0.058 1.00 0.00 H new ATOM 8 N PRO A 2 1.988 -2.920 2.387 1.00 0.00 N ATOM 9 CA PRO A 2 1.635 -3.304 3.755 1.00 0.00 C ATOM 10 C PRO A 2 0.475 -2.472 4.313 1.00 0.00 C ATOM 11 O PRO A 2 -0.688 -2.818 4.112 1.00 0.00 O ATOM 12 CB PRO A 2 2.931 -3.060 4.532 1.00 0.00 C ATOM 13 CG PRO A 2 3.632 -1.981 3.776 1.00 0.00 C ATOM 14 CD PRO A 2 3.250 -2.158 2.330 1.00 0.00 C ATOM 0 HA PRO A 2 1.282 -4.333 3.822 1.00 0.00 H new ATOM 0 HB2 PRO A 2 2.725 -2.755 5.558 1.00 0.00 H new ATOM 0 HB3 PRO A 2 3.537 -3.964 4.584 1.00 0.00 H new ATOM 0 HG2 PRO A 2 3.335 -0.997 4.139 1.00 0.00 H new ATOM 0 HG3 PRO A 2 4.712 -2.055 3.904 1.00 0.00 H new ATOM 0 HD2 PRO A 2 3.115 -1.198 1.832 1.00 0.00 H new ATOM 0 HD3 PRO A 2 4.018 -2.698 1.777 1.00 0.00 H new ATOM 22 N LYS A 3 0.786 -1.379 5.010 1.00 0.00 N ATOM 23 CA LYS A 3 -0.248 -0.523 5.581 1.00 0.00 C ATOM 24 C LYS A 3 -0.652 0.575 4.601 1.00 0.00 C ATOM 25 O LYS A 3 -0.118 1.683 4.641 1.00 0.00 O ATOM 26 CB LYS A 3 0.239 0.096 6.894 1.00 0.00 C ATOM 27 CG LYS A 3 -0.720 -0.110 8.054 1.00 0.00 C ATOM 28 CD LYS A 3 -0.004 -0.019 9.392 1.00 0.00 C ATOM 29 CE LYS A 3 0.450 -1.386 9.878 1.00 0.00 C ATOM 30 NZ LYS A 3 1.926 -1.550 9.776 1.00 0.00 N ATOM 0 H LYS A 3 1.741 -1.069 5.191 1.00 0.00 H new ATOM 0 HA LYS A 3 -1.124 -1.140 5.783 1.00 0.00 H new ATOM 0 HB2 LYS A 3 1.207 -0.334 7.152 1.00 0.00 H new ATOM 0 HB3 LYS A 3 0.394 1.165 6.747 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -1.510 0.639 8.011 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -1.200 -1.085 7.962 1.00 0.00 H new ATOM 0 HD2 LYS A 3 0.859 0.640 9.299 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -0.668 0.428 10.131 1.00 0.00 H new ATOM 0 HE2 LYS A 3 0.140 -1.524 10.914 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -0.043 -2.162 9.292 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 2.195 -2.495 10.117 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 2.219 -1.444 8.784 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 2.397 -0.826 10.356 1.00 0.00 H new ATOM 44 N GLY A 4 -1.599 0.262 3.723 1.00 0.00 N ATOM 45 CA GLY A 4 -2.057 1.237 2.749 1.00 0.00 C ATOM 46 C GLY A 4 -3.526 1.076 2.409 1.00 0.00 C ATOM 47 O GLY A 4 -4.303 0.560 3.213 1.00 0.00 O ATOM 0 H GLY A 4 -2.057 -0.648 3.668 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.886 2.241 3.137 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.465 1.142 1.839 1.00 0.00 H new ATOM 51 N ASP A 5 -3.908 1.521 1.216 1.00 0.00 N ATOM 52 CA ASP A 5 -5.295 1.427 0.771 1.00 0.00 C ATOM 53 C ASP A 5 -5.429 0.520 -0.452 1.00 0.00 C ATOM 54 O ASP A 5 -6.523 0.054 -0.769 1.00 0.00 O ATOM 55 CB ASP A 5 -5.841 2.819 0.447 1.00 0.00 C ATOM 56 CG ASP A 5 -4.899 3.620 -0.431 1.00 0.00 C ATOM 57 OD1 ASP A 5 -4.861 3.359 -1.652 1.00 0.00 O ATOM 58 OD2 ASP A 5 -4.201 4.507 0.102 1.00 0.00 O ATOM 0 H ASP A 5 -3.277 1.950 0.540 1.00 0.00 H new ATOM 0 HA ASP A 5 -5.876 0.990 1.583 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -6.804 2.721 -0.053 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -6.018 3.362 1.375 1.00 0.00 H new ATOM 63 N PHE A 6 -4.315 0.273 -1.138 1.00 0.00 N ATOM 64 CA PHE A 6 -4.320 -0.578 -2.324 1.00 0.00 C ATOM 65 C PHE A 6 -3.680 -1.933 -2.025 1.00 0.00 C ATOM 66 O PHE A 6 -2.456 -2.064 -2.036 1.00 0.00 O ATOM 67 CB PHE A 6 -3.573 0.108 -3.470 1.00 0.00 C ATOM 68 CG PHE A 6 -4.101 -0.248 -4.831 1.00 0.00 C ATOM 69 CD1 PHE A 6 -4.781 0.689 -5.591 1.00 0.00 C ATOM 70 CD2 PHE A 6 -3.915 -1.520 -5.350 1.00 0.00 C ATOM 71 CE1 PHE A 6 -5.266 0.366 -6.844 1.00 0.00 C ATOM 72 CE2 PHE A 6 -4.399 -1.849 -6.602 1.00 0.00 C ATOM 73 CZ PHE A 6 -5.075 -0.905 -7.350 1.00 0.00 C ATOM 0 H PHE A 6 -3.399 0.650 -0.893 1.00 0.00 H new ATOM 0 HA PHE A 6 -5.356 -0.743 -2.619 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -3.634 1.188 -3.337 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -2.518 -0.161 -3.417 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -4.934 1.684 -5.200 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -3.386 -2.262 -4.770 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -5.794 1.106 -7.427 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -4.249 -2.844 -6.995 1.00 0.00 H new ATOM 0 HZ PHE A 6 -5.454 -1.160 -8.329 1.00 0.00 H new ATOM 83 N PRO A 7 -4.500 -2.963 -1.749 1.00 0.00 N ATOM 84 CA PRO A 7 -4.001 -4.308 -1.443 1.00 0.00 C ATOM 85 C PRO A 7 -2.952 -4.787 -2.441 1.00 0.00 C ATOM 86 O PRO A 7 -3.257 -5.034 -3.608 1.00 0.00 O ATOM 87 CB PRO A 7 -5.257 -5.175 -1.533 1.00 0.00 C ATOM 88 CG PRO A 7 -6.374 -4.253 -1.187 1.00 0.00 C ATOM 89 CD PRO A 7 -5.974 -2.899 -1.710 1.00 0.00 C ATOM 0 HA PRO A 7 -3.503 -4.346 -0.474 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -5.381 -5.591 -2.533 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.209 -6.016 -0.842 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -7.308 -4.585 -1.640 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -6.535 -4.223 -0.109 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -6.393 -2.711 -2.698 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -6.323 -2.098 -1.058 1.00 0.00 H new ATOM 97 N ASP A 8 -1.715 -4.922 -1.973 1.00 0.00 N ATOM 98 CA ASP A 8 -0.622 -5.378 -2.824 1.00 0.00 C ATOM 99 C ASP A 8 0.216 -6.440 -2.112 1.00 0.00 C ATOM 100 O ASP A 8 0.577 -7.458 -2.701 1.00 0.00 O ATOM 101 CB ASP A 8 0.255 -4.194 -3.254 1.00 0.00 C ATOM 102 CG ASP A 8 1.275 -3.791 -2.204 1.00 0.00 C ATOM 103 OD1 ASP A 8 2.477 -3.989 -2.384 1.00 0.00 O ATOM 0 H ASP A 8 -1.445 -4.722 -1.010 1.00 0.00 H new ATOM 0 HA ASP A 8 -1.052 -5.830 -3.718 1.00 0.00 H new ATOM 0 HB2 ASP A 8 0.776 -4.452 -4.176 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -0.384 -3.339 -3.477 1.00 0.00 H new ATOM 108 N VAL A 9 0.517 -6.194 -0.840 1.00 0.00 N ATOM 109 CA VAL A 9 1.307 -7.127 -0.046 1.00 0.00 C ATOM 110 C VAL A 9 1.019 -6.955 1.444 1.00 0.00 C ATOM 111 O VAL A 9 1.926 -6.707 2.239 1.00 0.00 O ATOM 112 CB VAL A 9 2.817 -6.943 -0.298 1.00 0.00 C ATOM 113 CG1 VAL A 9 3.623 -7.965 0.491 1.00 0.00 C ATOM 114 CG2 VAL A 9 3.128 -7.046 -1.784 1.00 0.00 C ATOM 0 H VAL A 9 0.225 -5.356 -0.338 1.00 0.00 H new ATOM 0 HA VAL A 9 1.020 -8.132 -0.354 1.00 0.00 H new ATOM 0 HB VAL A 9 3.101 -5.948 0.044 1.00 0.00 H new ATOM 0 HG11 VAL A 9 4.686 -7.817 0.299 1.00 0.00 H new ATOM 0 HG12 VAL A 9 3.426 -7.840 1.556 1.00 0.00 H new ATOM 0 HG13 VAL A 9 3.335 -8.971 0.184 1.00 0.00 H new ATOM 0 HG21 VAL A 9 4.198 -6.913 -1.942 1.00 0.00 H new ATOM 0 HG22 VAL A 9 2.826 -8.026 -2.152 1.00 0.00 H new ATOM 0 HG23 VAL A 9 2.583 -6.272 -2.324 1.00 0.00 H new ATOM 124 N GLY A 10 -0.251 -7.088 1.816 1.00 0.00 N ATOM 125 CA GLY A 10 -0.634 -6.944 3.209 1.00 0.00 C ATOM 126 C GLY A 10 -1.999 -6.305 3.374 1.00 0.00 C ATOM 127 O GLY A 10 -3.024 -6.948 3.149 1.00 0.00 O ATOM 0 H GLY A 10 -1.021 -7.293 1.179 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.636 -7.925 3.685 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.111 -6.340 3.727 1.00 0.00 H new ATOM 131 N ASP A 11 -2.013 -5.036 3.770 1.00 0.00 N ATOM 132 CA ASP A 11 -3.262 -4.310 3.966 1.00 0.00 C ATOM 133 C ASP A 11 -3.515 -3.338 2.817 1.00 0.00 C ATOM 134 O ASP A 11 -4.662 -3.068 2.461 1.00 0.00 O ATOM 135 CB ASP A 11 -3.234 -3.554 5.297 1.00 0.00 C ATOM 136 CG ASP A 11 -3.976 -4.289 6.395 1.00 0.00 C ATOM 137 OD1 ASP A 11 -3.639 -4.082 7.580 1.00 0.00 O ATOM 138 OD2 ASP A 11 -4.895 -5.070 6.071 1.00 0.00 O ATOM 0 H ASP A 11 -1.173 -4.490 3.961 1.00 0.00 H new ATOM 0 HA ASP A 11 -4.075 -5.036 3.987 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -2.199 -3.400 5.602 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -3.677 -2.567 5.161 1.00 0.00 H new ATOM 143 N GLY A 12 -2.437 -2.816 2.241 1.00 0.00 N ATOM 144 CA GLY A 12 -2.564 -1.881 1.139 1.00 0.00 C ATOM 145 C GLY A 12 -1.276 -1.129 0.863 1.00 0.00 C ATOM 146 O GLY A 12 -0.379 -1.091 1.705 1.00 0.00 O ATOM 0 H GLY A 12 -1.478 -3.024 2.518 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.865 -2.421 0.241 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -3.357 -1.167 1.362 1.00 0.00 H new ATOM 150 N ARG A 13 -1.184 -0.531 -0.320 1.00 0.00 N ATOM 151 CA ARG A 13 0.003 0.222 -0.709 1.00 0.00 C ATOM 152 C ARG A 13 -0.265 1.723 -0.676 1.00 0.00 C ATOM 153 O ARG A 13 -1.415 2.158 -0.608 1.00 0.00 O ATOM 154 CB ARG A 13 0.457 -0.195 -2.109 1.00 0.00 C ATOM 155 CG ARG A 13 1.936 0.043 -2.368 1.00 0.00 C ATOM 156 CD ARG A 13 2.395 -0.638 -3.648 1.00 0.00 C ATOM 157 NE ARG A 13 1.992 0.107 -4.840 1.00 0.00 N ATOM 158 CZ ARG A 13 0.829 -0.062 -5.467 1.00 0.00 C ATOM 159 NH1 ARG A 13 -0.056 -0.945 -5.021 1.00 0.00 N ATOM 160 NH2 ARG A 13 0.548 0.658 -6.545 1.00 0.00 N ATOM 0 H ARG A 13 -1.919 -0.553 -1.027 1.00 0.00 H new ATOM 0 HA ARG A 13 0.794 -0.001 0.007 1.00 0.00 H new ATOM 0 HB2 ARG A 13 0.238 -1.253 -2.252 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -0.125 0.354 -2.849 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.127 1.114 -2.436 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.519 -0.332 -1.526 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.480 -0.741 -3.635 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.980 -1.645 -3.692 1.00 0.00 H new ATOM 0 HE ARG A 13 2.641 0.799 -5.214 1.00 0.00 H new ATOM 0 HH11 ARG A 13 0.152 -1.501 -4.192 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -0.944 -1.067 -5.508 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.222 1.340 -6.893 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -0.342 0.530 -7.026 1.00 0.00 H new ATOM 174 N ILE A 14 0.805 2.508 -0.727 1.00 0.00 N ATOM 175 CA ILE A 14 0.692 3.962 -0.706 1.00 0.00 C ATOM 176 C ILE A 14 1.767 4.606 -1.575 1.00 0.00 C ATOM 177 O ILE A 14 2.251 5.698 -1.276 1.00 0.00 O ATOM 178 CB ILE A 14 0.799 4.523 0.728 1.00 0.00 C ATOM 179 CG1 ILE A 14 1.811 3.719 1.549 1.00 0.00 C ATOM 180 CG2 ILE A 14 -0.565 4.515 1.402 1.00 0.00 C ATOM 181 CD1 ILE A 14 2.061 4.290 2.928 1.00 0.00 C ATOM 0 H ILE A 14 1.763 2.161 -0.783 1.00 0.00 H new ATOM 0 HA ILE A 14 -0.293 4.206 -1.105 1.00 0.00 H new ATOM 0 HB ILE A 14 1.150 5.553 0.670 1.00 0.00 H new ATOM 0 HG12 ILE A 14 1.454 2.694 1.648 1.00 0.00 H new ATOM 0 HG13 ILE A 14 2.755 3.676 1.006 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -0.474 4.913 2.413 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -1.257 5.132 0.830 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -0.942 3.493 1.447 1.00 0.00 H new ATOM 0 HD11 ILE A 14 2.788 3.670 3.452 1.00 0.00 H new ATOM 0 HD12 ILE A 14 2.448 5.305 2.837 1.00 0.00 H new ATOM 0 HD13 ILE A 14 1.127 4.307 3.489 1.00 0.00 H new ATOM 193 N LEU A 15 2.136 3.920 -2.652 1.00 0.00 N ATOM 194 CA LEU A 15 3.155 4.423 -3.567 1.00 0.00 C ATOM 195 C LEU A 15 2.696 4.292 -5.016 1.00 0.00 C ATOM 196 O LEU A 15 2.852 3.239 -5.635 1.00 0.00 O ATOM 197 CB LEU A 15 4.469 3.666 -3.365 1.00 0.00 C ATOM 198 CG LEU A 15 5.396 4.254 -2.300 1.00 0.00 C ATOM 199 CD1 LEU A 15 6.562 3.315 -2.030 1.00 0.00 C ATOM 200 CD2 LEU A 15 5.901 5.622 -2.732 1.00 0.00 C ATOM 0 H LEU A 15 1.745 3.015 -2.913 1.00 0.00 H new ATOM 0 HA LEU A 15 3.315 5.479 -3.350 1.00 0.00 H new ATOM 0 HB2 LEU A 15 4.239 2.635 -3.096 1.00 0.00 H new ATOM 0 HB3 LEU A 15 5.004 3.636 -4.314 1.00 0.00 H new ATOM 0 HG LEU A 15 4.829 4.372 -1.376 1.00 0.00 H new ATOM 0 HD11 LEU A 15 7.211 3.750 -1.270 1.00 0.00 H new ATOM 0 HD12 LEU A 15 6.183 2.356 -1.678 1.00 0.00 H new ATOM 0 HD13 LEU A 15 7.129 3.166 -2.949 1.00 0.00 H new ATOM 0 HD21 LEU A 15 6.559 6.026 -1.963 1.00 0.00 H new ATOM 0 HD22 LEU A 15 6.452 5.528 -3.668 1.00 0.00 H new ATOM 0 HD23 LEU A 15 5.055 6.294 -2.875 1.00 0.00 H new ATOM 212 N ALA A 16 2.130 5.368 -5.551 1.00 0.00 N ATOM 213 CA ALA A 16 1.648 5.374 -6.927 1.00 0.00 C ATOM 214 C ALA A 16 2.044 6.661 -7.642 1.00 0.00 C ATOM 215 O ALA A 16 1.620 7.751 -7.260 1.00 0.00 O ATOM 216 CB ALA A 16 0.138 5.194 -6.957 1.00 0.00 C ATOM 0 H ALA A 16 1.994 6.247 -5.053 1.00 0.00 H new ATOM 0 HA ALA A 16 2.113 4.540 -7.453 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.209 5.200 -7.990 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.124 4.244 -6.492 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -0.336 6.009 -6.410 1.00 0.00 H new ATOM 222 N GLY A 17 2.860 6.527 -8.683 1.00 0.00 N ATOM 223 CA GLY A 17 3.299 7.687 -9.435 1.00 0.00 C ATOM 224 C GLY A 17 2.458 7.928 -10.673 1.00 0.00 C ATOM 225 O GLY A 17 2.514 7.092 -11.600 1.00 0.00 O ATOM 226 OXT GLY A 17 1.744 8.951 -10.716 1.00 0.00 O ATOM 0 H GLY A 17 3.225 5.636 -9.019 1.00 0.00 H new ATOM 0 HA2 GLY A 17 3.258 8.568 -8.795 1.00 0.00 H new ATOM 0 HA3 GLY A 17 4.341 7.554 -9.727 1.00 0.00 H new TER 230 GLY A 17