USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 107 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 14 ASP C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 14 ASP C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 175:sc=-0.00148 (180deg=-0.0173) USER MOD Single : A 4 THR OG1 : rot 141:sc= 0.935 USER MOD Single : A 5 LYS NZ :NH3+ 167:sc= -0.0283 (180deg=-0.195) USER MOD Single : A 6 SER OG : rot 46:sc= 0.0893 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.871 -1.561 4.456 1.00 0.00 N ATOM 2 CA GLY A 1 -7.096 -2.553 5.164 1.00 0.00 C ATOM 3 C GLY A 1 -6.159 -3.252 4.231 1.00 0.00 C ATOM 4 O GLY A 1 -6.184 -4.488 4.099 1.00 0.00 O ATOM 0 H2 GLY A 1 -8.574 -1.145 5.100 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.532 -2.077 5.966 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.763 -3.279 5.630 1.00 0.00 H new ATOM 8 N ARG A 2 -5.347 -2.473 3.570 1.00 0.00 N ATOM 9 CA ARG A 2 -4.444 -2.960 2.559 1.00 0.00 C ATOM 10 C ARG A 2 -3.351 -1.929 2.351 1.00 0.00 C ATOM 11 O ARG A 2 -3.608 -0.732 2.455 1.00 0.00 O ATOM 12 CB ARG A 2 -5.252 -3.185 1.272 1.00 0.00 C ATOM 13 CG ARG A 2 -4.468 -3.563 0.029 1.00 0.00 C ATOM 14 CD ARG A 2 -5.413 -3.774 -1.145 1.00 0.00 C ATOM 15 NE ARG A 2 -6.364 -2.655 -1.281 1.00 0.00 N ATOM 16 CZ ARG A 2 -6.631 -1.979 -2.398 1.00 0.00 C ATOM 17 NH1 ARG A 2 -6.061 -2.317 -3.551 1.00 0.00 N ATOM 18 NH2 ARG A 2 -7.482 -0.966 -2.348 1.00 0.00 N ATOM 0 H ARG A 2 -5.292 -1.466 3.720 1.00 0.00 H new ATOM 0 HA ARG A 2 -3.978 -3.900 2.854 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -5.984 -3.969 1.463 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -5.810 -2.274 1.058 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -3.750 -2.778 -0.209 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -3.897 -4.473 0.213 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -4.836 -3.876 -2.064 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -5.963 -4.705 -1.008 1.00 0.00 H new ATOM 0 HE ARG A 2 -6.865 -2.371 -0.439 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -5.411 -3.102 -3.588 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -6.274 -1.791 -4.399 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -7.922 -0.713 -1.463 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -7.697 -0.438 -3.194 1.00 0.00 H new ATOM 32 N CYS A 3 -2.156 -2.375 2.094 1.00 0.00 N ATOM 33 CA CYS A 3 -1.037 -1.487 1.866 1.00 0.00 C ATOM 34 C CYS A 3 -0.246 -2.028 0.705 1.00 0.00 C ATOM 35 O CYS A 3 -0.373 -3.213 0.377 1.00 0.00 O ATOM 36 CB CYS A 3 -0.125 -1.409 3.112 1.00 0.00 C ATOM 37 SG CYS A 3 -0.959 -0.916 4.675 1.00 0.00 S ATOM 0 H CYS A 3 -1.922 -3.366 2.035 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.409 -0.484 1.657 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.341 -2.383 3.261 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.677 -0.700 2.909 1.00 0.00 H new ATOM 42 N THR A 4 0.513 -1.196 0.045 1.00 0.00 N ATOM 43 CA THR A 4 1.359 -1.683 -0.986 1.00 0.00 C ATOM 44 C THR A 4 2.538 -2.415 -0.369 1.00 0.00 C ATOM 45 O THR A 4 3.289 -1.862 0.461 1.00 0.00 O ATOM 46 CB THR A 4 1.832 -0.575 -1.950 1.00 0.00 C ATOM 47 OG1 THR A 4 2.304 0.549 -1.214 1.00 0.00 O ATOM 48 CG2 THR A 4 0.719 -0.140 -2.885 1.00 0.00 C ATOM 0 H THR A 4 0.557 -0.190 0.207 1.00 0.00 H new ATOM 0 HA THR A 4 0.776 -2.376 -1.593 1.00 0.00 H new ATOM 0 HB THR A 4 2.643 -0.985 -2.552 1.00 0.00 H new ATOM 0 HG1 THR A 4 3.093 0.924 -1.659 1.00 0.00 H new ATOM 0 HG21 THR A 4 1.087 0.641 -3.550 1.00 0.00 H new ATOM 0 HG22 THR A 4 0.386 -0.993 -3.476 1.00 0.00 H new ATOM 0 HG23 THR A 4 -0.117 0.245 -2.301 1.00 0.00 H new ATOM 56 N LYS A 5 2.652 -3.664 -0.719 1.00 0.00 N ATOM 57 CA LYS A 5 3.717 -4.504 -0.243 1.00 0.00 C ATOM 58 C LYS A 5 4.969 -4.095 -0.983 1.00 0.00 C ATOM 59 O LYS A 5 6.081 -4.093 -0.439 1.00 0.00 O ATOM 60 CB LYS A 5 3.375 -5.969 -0.516 1.00 0.00 C ATOM 61 CG LYS A 5 2.014 -6.382 0.032 1.00 0.00 C ATOM 62 CD LYS A 5 1.726 -7.845 -0.229 1.00 0.00 C ATOM 63 CE LYS A 5 0.310 -8.232 0.195 1.00 0.00 C ATOM 64 NZ LYS A 5 -0.738 -7.535 -0.590 1.00 0.00 N ATOM 0 H LYS A 5 2.002 -4.134 -1.349 1.00 0.00 H new ATOM 0 HA LYS A 5 3.863 -4.393 0.831 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.395 -6.145 -1.591 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.144 -6.603 -0.075 1.00 0.00 H new ATOM 0 HG2 LYS A 5 1.980 -6.190 1.104 1.00 0.00 H new ATOM 0 HG3 LYS A 5 1.236 -5.771 -0.426 1.00 0.00 H new ATOM 0 HD2 LYS A 5 1.858 -8.057 -1.290 1.00 0.00 H new ATOM 0 HD3 LYS A 5 2.447 -8.459 0.311 1.00 0.00 H new ATOM 0 HE2 LYS A 5 0.184 -9.309 0.084 1.00 0.00 H new ATOM 0 HE3 LYS A 5 0.177 -8.003 1.252 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -1.658 -7.988 -0.420 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -0.784 -6.538 -0.299 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -0.507 -7.590 -1.603 1.00 0.00 H new ATOM 78 N SER A 6 4.752 -3.692 -2.202 1.00 0.00 N ATOM 79 CA SER A 6 5.755 -3.194 -3.059 1.00 0.00 C ATOM 80 C SER A 6 5.987 -1.709 -2.764 1.00 0.00 C ATOM 81 O SER A 6 5.031 -0.922 -2.658 1.00 0.00 O ATOM 82 CB SER A 6 5.300 -3.424 -4.495 1.00 0.00 C ATOM 83 OG SER A 6 3.934 -3.041 -4.654 1.00 0.00 O ATOM 0 H SER A 6 3.827 -3.708 -2.631 1.00 0.00 H new ATOM 0 HA SER A 6 6.703 -3.708 -2.902 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.927 -2.850 -5.178 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.422 -4.475 -4.758 1.00 0.00 H new ATOM 0 HG SER A 6 3.789 -2.167 -4.236 1.00 0.00 H new ATOM 89 N ILE A 7 7.236 -1.345 -2.621 1.00 0.00 N ATOM 90 CA ILE A 7 7.625 0.018 -2.300 1.00 0.00 C ATOM 91 C ILE A 7 7.374 0.966 -3.486 1.00 0.00 C ATOM 92 O ILE A 7 7.494 0.554 -4.647 1.00 0.00 O ATOM 93 CB ILE A 7 9.114 0.082 -1.876 1.00 0.00 C ATOM 94 CG1 ILE A 7 10.016 -0.500 -2.987 1.00 0.00 C ATOM 95 CG2 ILE A 7 9.317 -0.667 -0.560 1.00 0.00 C ATOM 96 CD1 ILE A 7 11.492 -0.437 -2.686 1.00 0.00 C ATOM 0 H ILE A 7 8.023 -1.986 -2.723 1.00 0.00 H new ATOM 0 HA ILE A 7 7.007 0.345 -1.464 1.00 0.00 H new ATOM 0 HB ILE A 7 9.394 1.124 -1.725 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.736 -1.539 -3.158 1.00 0.00 H new ATOM 0 HG13 ILE A 7 9.823 0.039 -3.915 1.00 0.00 H new ATOM 0 HG21 ILE A 7 10.367 -0.616 -0.271 1.00 0.00 H new ATOM 0 HG22 ILE A 7 8.704 -0.210 0.217 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.025 -1.710 -0.686 1.00 0.00 H new ATOM 0 HD11 ILE A 7 12.051 -0.866 -3.517 1.00 0.00 H new ATOM 0 HD12 ILE A 7 11.791 0.602 -2.545 1.00 0.00 H new ATOM 0 HD13 ILE A 7 11.702 -1.001 -1.777 1.00 0.00 H new ATOM 108 N PRO A 8 7.011 2.235 -3.228 1.00 0.00 N ATOM 109 CA PRO A 8 6.821 2.779 -1.872 1.00 0.00 C ATOM 110 C PRO A 8 5.534 2.256 -1.197 1.00 0.00 C ATOM 111 O PRO A 8 4.501 2.071 -1.857 1.00 0.00 O ATOM 112 CB PRO A 8 6.725 4.291 -2.109 1.00 0.00 C ATOM 113 CG PRO A 8 6.209 4.416 -3.496 1.00 0.00 C ATOM 114 CD PRO A 8 6.774 3.256 -4.260 1.00 0.00 C ATOM 0 HA PRO A 8 7.628 2.486 -1.201 1.00 0.00 H new ATOM 0 HB2 PRO A 8 6.054 4.764 -1.392 1.00 0.00 H new ATOM 0 HB3 PRO A 8 7.697 4.772 -2.002 1.00 0.00 H new ATOM 0 HG2 PRO A 8 5.119 4.397 -3.509 1.00 0.00 H new ATOM 0 HG3 PRO A 8 6.516 5.362 -3.942 1.00 0.00 H new ATOM 0 HD2 PRO A 8 6.078 2.901 -5.021 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.697 3.527 -4.773 1.00 0.00 H new ATOM 122 N PRO A 9 5.597 1.979 0.110 1.00 0.00 N ATOM 123 CA PRO A 9 4.456 1.477 0.863 1.00 0.00 C ATOM 124 C PRO A 9 3.435 2.579 1.198 1.00 0.00 C ATOM 125 O PRO A 9 3.762 3.592 1.835 1.00 0.00 O ATOM 126 CB PRO A 9 5.092 0.923 2.130 1.00 0.00 C ATOM 127 CG PRO A 9 6.315 1.744 2.330 1.00 0.00 C ATOM 128 CD PRO A 9 6.798 2.119 0.961 1.00 0.00 C ATOM 0 HA PRO A 9 3.886 0.739 0.298 1.00 0.00 H new ATOM 0 HB2 PRO A 9 4.416 1.006 2.981 1.00 0.00 H new ATOM 0 HB3 PRO A 9 5.338 -0.133 2.020 1.00 0.00 H new ATOM 0 HG2 PRO A 9 6.094 2.633 2.922 1.00 0.00 H new ATOM 0 HG3 PRO A 9 7.077 1.182 2.871 1.00 0.00 H new ATOM 0 HD2 PRO A 9 7.187 3.137 0.939 1.00 0.00 H new ATOM 0 HD3 PRO A 9 7.603 1.464 0.628 1.00 0.00 H new ATOM 136 N ARG A 10 2.240 2.392 0.729 1.00 0.00 N ATOM 137 CA ARG A 10 1.140 3.285 0.971 1.00 0.00 C ATOM 138 C ARG A 10 -0.013 2.449 1.488 1.00 0.00 C ATOM 139 O ARG A 10 -0.267 1.367 0.958 1.00 0.00 O ATOM 140 CB ARG A 10 0.730 3.962 -0.341 1.00 0.00 C ATOM 141 CG ARG A 10 -0.328 5.045 -0.187 1.00 0.00 C ATOM 142 CD ARG A 10 -0.797 5.564 -1.539 1.00 0.00 C ATOM 143 NE ARG A 10 0.300 6.080 -2.364 1.00 0.00 N ATOM 144 CZ ARG A 10 0.151 6.677 -3.553 1.00 0.00 C ATOM 145 NH1 ARG A 10 -1.064 6.856 -4.072 1.00 0.00 N ATOM 146 NH2 ARG A 10 1.218 7.084 -4.216 1.00 0.00 N ATOM 0 H ARG A 10 1.992 1.590 0.149 1.00 0.00 H new ATOM 0 HA ARG A 10 1.417 4.055 1.691 1.00 0.00 H new ATOM 0 HB2 ARG A 10 1.616 4.399 -0.802 1.00 0.00 H new ATOM 0 HB3 ARG A 10 0.357 3.201 -1.027 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -1.179 4.648 0.366 1.00 0.00 H new ATOM 0 HG3 ARG A 10 0.077 5.870 0.400 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -1.302 4.761 -2.076 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -1.531 6.354 -1.384 1.00 0.00 H new ATOM 0 HE ARG A 10 1.249 5.976 -2.005 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -1.888 6.537 -3.563 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -1.169 7.312 -4.978 1.00 0.00 H new ATOM 0 HH21 ARG A 10 2.148 6.943 -3.822 1.00 0.00 H new ATOM 0 HH22 ARG A 10 1.112 7.540 -5.122 1.00 0.00 H new ATOM 160 N CYS A 11 -0.677 2.907 2.506 1.00 0.00 N ATOM 161 CA CYS A 11 -1.791 2.183 3.064 1.00 0.00 C ATOM 162 C CYS A 11 -3.109 2.793 2.660 1.00 0.00 C ATOM 163 O CYS A 11 -3.247 4.025 2.563 1.00 0.00 O ATOM 164 CB CYS A 11 -1.666 2.041 4.575 1.00 0.00 C ATOM 165 SG CYS A 11 -0.282 0.962 5.087 1.00 0.00 S ATOM 0 H CYS A 11 -0.467 3.788 2.975 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.767 1.176 2.647 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -1.530 3.029 5.016 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.598 1.639 4.974 1.00 0.00 H new ATOM 170 N PHE A 12 -4.054 1.936 2.386 1.00 0.00 N ATOM 171 CA PHE A 12 -5.355 2.318 1.931 1.00 0.00 C ATOM 172 C PHE A 12 -6.364 1.991 3.030 1.00 0.00 C ATOM 173 O PHE A 12 -6.194 0.987 3.736 1.00 0.00 O ATOM 174 CB PHE A 12 -5.693 1.541 0.651 1.00 0.00 C ATOM 175 CG PHE A 12 -4.592 1.573 -0.378 1.00 0.00 C ATOM 176 CD1 PHE A 12 -3.864 0.428 -0.660 1.00 0.00 C ATOM 177 CD2 PHE A 12 -4.268 2.745 -1.039 1.00 0.00 C ATOM 178 CE1 PHE A 12 -2.839 0.451 -1.580 1.00 0.00 C ATOM 179 CE2 PHE A 12 -3.245 2.771 -1.962 1.00 0.00 C ATOM 180 CZ PHE A 12 -2.530 1.624 -2.232 1.00 0.00 C ATOM 0 H PHE A 12 -3.933 0.927 2.477 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.386 3.385 1.711 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -5.908 0.504 0.910 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -6.601 1.955 0.213 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -4.103 -0.494 -0.152 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -4.822 3.648 -0.829 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -2.279 -0.449 -1.789 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -3.003 3.691 -2.474 1.00 0.00 H new ATOM 0 HZ PHE A 12 -1.728 1.645 -2.955 1.00 0.00 H new ATOM 190 N PRO A 13 -7.439 2.800 3.175 1.00 0.00 N ATOM 191 CA PRO A 13 -8.443 2.643 4.255 1.00 0.00 C ATOM 192 C PRO A 13 -9.225 1.316 4.224 1.00 0.00 C ATOM 193 O PRO A 13 -10.014 1.039 5.126 1.00 0.00 O ATOM 194 CB PRO A 13 -9.408 3.818 4.034 1.00 0.00 C ATOM 195 CG PRO A 13 -8.658 4.783 3.187 1.00 0.00 C ATOM 196 CD PRO A 13 -7.763 3.957 2.317 1.00 0.00 C ATOM 0 HA PRO A 13 -7.945 2.633 5.224 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.323 3.489 3.541 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -9.701 4.270 4.981 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.339 5.386 2.586 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -8.078 5.473 3.801 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -8.264 3.650 1.399 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -6.868 4.505 2.024 1.00 0.00 H new ATOM 204 N ASP A 14 -9.012 0.499 3.206 1.00 0.00 N ATOM 205 CA ASP A 14 -9.720 -0.778 3.098 1.00 0.00 C ATOM 206 C ASP A 14 -8.955 -1.908 3.786 1.00 0.00 C ATOM 207 O ASP A 14 -9.359 -3.080 3.723 1.00 0.00 O ATOM 208 CB ASP A 14 -10.030 -1.151 1.634 1.00 0.00 C ATOM 209 CG ASP A 14 -8.809 -1.445 0.789 1.00 0.00 C ATOM 210 OD1 ASP A 14 -8.437 -2.624 0.636 1.00 0.00 O ATOM 211 OD2 ASP A 14 -8.233 -0.511 0.225 1.00 0.00 O ATOM 0 H ASP A 14 -8.361 0.690 2.445 1.00 0.00 H new ATOM 0 HA ASP A 14 -10.671 -0.646 3.614 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -10.681 -2.025 1.625 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -10.586 -0.334 1.174 1.00 0.00 H new