USER MOD reduce.3.24.130724 H: found=0, std=0, add=106, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 107 hydrogens (2 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 GLY N :NH3+ 132:sc= 0.0184 (180deg=0) USER MOD Single : A 4 SER OG : rot -33:sc= 0.581 USER MOD Single : A 10 ASN :FLIP amide:sc= 1.14 F(o=-0.002,f=1.1) USER MOD Single : A 11 LYS NZ :NH3+ -122:sc= 0.894 (180deg=-0.18) USER MOD Single : A 12 HIS :FLIP no HE2:sc= 0.499 F(o=-2!,f=0.5) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -5.119 6.479 -3.884 1.00 0.00 N ATOM 2 CA GLY A 1 -3.801 6.159 -3.341 1.00 0.00 C ATOM 3 C GLY A 1 -3.683 4.690 -3.022 1.00 0.00 C ATOM 4 O GLY A 1 -4.650 4.065 -2.558 1.00 0.00 O ATOM 0 H1 GLY A 1 -5.504 7.311 -3.393 1.00 0.00 H new ATOM 0 H2 GLY A 1 -5.035 6.684 -4.900 1.00 0.00 H new ATOM 0 H3 GLY A 1 -5.757 5.670 -3.746 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -3.031 6.441 -4.059 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -3.625 6.745 -2.439 1.00 0.00 H new ATOM 10 N CYS A 2 -2.505 4.141 -3.242 1.00 0.00 N ATOM 11 CA CYS A 2 -2.226 2.716 -3.046 1.00 0.00 C ATOM 12 C CYS A 2 -2.214 2.414 -1.569 1.00 0.00 C ATOM 13 O CYS A 2 -2.544 1.338 -1.125 1.00 0.00 O ATOM 14 CB CYS A 2 -0.860 2.432 -3.611 1.00 0.00 C ATOM 15 SG CYS A 2 -0.444 0.674 -3.873 1.00 0.00 S ATOM 0 H CYS A 2 -1.697 4.672 -3.567 1.00 0.00 H new ATOM 0 HA CYS A 2 -2.984 2.106 -3.538 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -0.770 2.951 -4.565 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.116 2.864 -2.941 1.00 0.00 H new ATOM 20 N CYS A 3 -1.857 3.399 -0.820 1.00 0.00 N ATOM 21 CA CYS A 3 -1.805 3.296 0.626 1.00 0.00 C ATOM 22 C CYS A 3 -3.221 3.034 1.214 1.00 0.00 C ATOM 23 O CYS A 3 -3.359 2.505 2.310 1.00 0.00 O ATOM 24 CB CYS A 3 -1.152 4.556 1.226 1.00 0.00 C ATOM 25 SG CYS A 3 -0.882 4.532 3.040 1.00 0.00 S ATOM 0 H CYS A 3 -1.587 4.314 -1.182 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.185 2.442 0.898 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.190 4.711 0.737 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.776 5.416 0.982 1.00 0.00 H new ATOM 30 N SER A 4 -4.263 3.358 0.460 1.00 0.00 N ATOM 31 CA SER A 4 -5.614 3.101 0.904 1.00 0.00 C ATOM 32 C SER A 4 -6.132 1.790 0.299 1.00 0.00 C ATOM 33 O SER A 4 -7.292 1.413 0.504 1.00 0.00 O ATOM 34 CB SER A 4 -6.539 4.273 0.542 1.00 0.00 C ATOM 35 OG SER A 4 -7.861 4.073 1.044 1.00 0.00 O ATOM 0 H SER A 4 -4.193 3.797 -0.458 1.00 0.00 H new ATOM 0 HA SER A 4 -5.608 3.001 1.989 1.00 0.00 H new ATOM 0 HB2 SER A 4 -6.131 5.198 0.948 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.574 4.389 -0.541 1.00 0.00 H new ATOM 0 HG SER A 4 -8.074 3.117 1.032 1.00 0.00 H new ATOM 41 N ASP A 5 -5.283 1.105 -0.434 1.00 0.00 N ATOM 42 CA ASP A 5 -5.637 -0.170 -1.026 1.00 0.00 C ATOM 43 C ASP A 5 -4.692 -1.220 -0.497 1.00 0.00 C ATOM 44 O ASP A 5 -3.580 -1.351 -0.983 1.00 0.00 O ATOM 45 CB ASP A 5 -5.571 -0.130 -2.561 1.00 0.00 C ATOM 46 CG ASP A 5 -5.947 -1.461 -3.203 1.00 0.00 C ATOM 47 OD1 ASP A 5 -7.151 -1.680 -3.473 1.00 0.00 O ATOM 48 OD2 ASP A 5 -5.062 -2.296 -3.468 1.00 0.00 O ATOM 0 H ASP A 5 -4.332 1.412 -0.637 1.00 0.00 H new ATOM 0 HA ASP A 5 -6.666 -0.406 -0.756 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -6.240 0.648 -2.929 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -4.563 0.145 -2.870 1.00 0.00 H new ATOM 53 N PRO A 6 -5.093 -1.936 0.562 1.00 0.00 N ATOM 54 CA PRO A 6 -4.261 -2.968 1.190 1.00 0.00 C ATOM 55 C PRO A 6 -3.592 -3.969 0.204 1.00 0.00 C ATOM 56 O PRO A 6 -2.382 -4.200 0.328 1.00 0.00 O ATOM 57 CB PRO A 6 -5.201 -3.661 2.171 1.00 0.00 C ATOM 58 CG PRO A 6 -6.198 -2.610 2.506 1.00 0.00 C ATOM 59 CD PRO A 6 -6.389 -1.798 1.255 1.00 0.00 C ATOM 0 HA PRO A 6 -3.394 -2.515 1.671 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -5.675 -4.534 1.723 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -4.670 -4.007 3.058 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -7.139 -3.055 2.828 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -5.844 -1.985 3.326 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -7.212 -2.179 0.650 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -6.615 -0.756 1.482 1.00 0.00 H new ATOM 67 N PRO A 7 -4.328 -4.567 -0.801 1.00 0.00 N ATOM 68 CA PRO A 7 -3.718 -5.490 -1.758 1.00 0.00 C ATOM 69 C PRO A 7 -2.500 -4.899 -2.484 1.00 0.00 C ATOM 70 O PRO A 7 -1.503 -5.607 -2.698 1.00 0.00 O ATOM 71 CB PRO A 7 -4.835 -5.786 -2.747 1.00 0.00 C ATOM 72 CG PRO A 7 -6.077 -5.587 -1.969 1.00 0.00 C ATOM 73 CD PRO A 7 -5.789 -4.436 -1.063 1.00 0.00 C ATOM 0 HA PRO A 7 -3.332 -6.375 -1.253 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -4.793 -5.117 -3.606 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -4.766 -6.803 -3.132 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -6.922 -5.372 -2.623 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -6.334 -6.481 -1.401 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -6.030 -3.483 -1.534 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -6.370 -4.493 -0.142 1.00 0.00 H new ATOM 81 N CYS A 8 -2.552 -3.623 -2.865 1.00 0.00 N ATOM 82 CA CYS A 8 -1.393 -3.048 -3.520 1.00 0.00 C ATOM 83 C CYS A 8 -0.415 -2.506 -2.482 1.00 0.00 C ATOM 84 O CYS A 8 0.780 -2.583 -2.667 1.00 0.00 O ATOM 85 CB CYS A 8 -1.750 -1.963 -4.571 1.00 0.00 C ATOM 86 SG CYS A 8 -2.225 -0.325 -3.918 1.00 0.00 S ATOM 0 H CYS A 8 -3.348 -2.998 -2.737 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.917 -3.854 -4.078 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.893 -1.832 -5.231 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.570 -2.337 -5.184 1.00 0.00 H new ATOM 91 N ARG A 9 -0.942 -2.017 -1.370 1.00 0.00 N ATOM 92 CA ARG A 9 -0.161 -1.413 -0.278 1.00 0.00 C ATOM 93 C ARG A 9 0.912 -2.342 0.222 1.00 0.00 C ATOM 94 O ARG A 9 2.044 -1.927 0.468 1.00 0.00 O ATOM 95 CB ARG A 9 -1.079 -1.104 0.868 1.00 0.00 C ATOM 96 CG ARG A 9 -0.433 -0.286 1.949 1.00 0.00 C ATOM 97 CD ARG A 9 -1.443 0.228 2.962 1.00 0.00 C ATOM 98 NE ARG A 9 -2.186 -0.815 3.676 1.00 0.00 N ATOM 99 CZ ARG A 9 -3.397 -0.624 4.242 1.00 0.00 C ATOM 100 NH1 ARG A 9 -4.071 0.513 4.032 1.00 0.00 N ATOM 101 NH2 ARG A 9 -3.935 -1.574 4.989 1.00 0.00 N ATOM 0 H ARG A 9 -1.946 -2.025 -1.188 1.00 0.00 H new ATOM 0 HA ARG A 9 0.310 -0.511 -0.667 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.951 -0.570 0.491 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.439 -2.039 1.297 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.317 -0.890 2.460 1.00 0.00 H new ATOM 0 HG3 ARG A 9 0.090 0.558 1.500 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -0.921 0.846 3.692 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -2.155 0.874 2.448 1.00 0.00 H new ATOM 0 HE ARG A 9 -1.763 -1.740 3.750 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -3.670 1.242 3.441 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -4.985 0.651 4.463 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -3.435 -2.451 5.137 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -4.850 -1.430 5.417 1.00 0.00 H new ATOM 115 N ASN A 10 0.547 -3.585 0.378 1.00 0.00 N ATOM 116 CA ASN A 10 1.492 -4.628 0.826 1.00 0.00 C ATOM 117 C ASN A 10 2.659 -4.819 -0.146 1.00 0.00 C ATOM 118 O ASN A 10 3.706 -5.336 0.229 1.00 0.00 O ATOM 119 CB ASN A 10 0.799 -5.976 1.114 1.00 0.00 C ATOM 120 CG ASN A 10 -0.028 -5.983 2.396 1.00 0.00 C ATOM 121 OD1 ASN A 10 0.561 -6.393 3.486 1.00 0.00 O flip ATOM 122 ND2 ASN A 10 -1.204 -5.642 2.399 1.00 0.00 N flip ATOM 0 H ASN A 10 -0.400 -3.924 0.206 1.00 0.00 H new ATOM 0 HA ASN A 10 1.901 -4.262 1.768 1.00 0.00 H new ATOM 0 HB2 ASN A 10 0.152 -6.228 0.274 1.00 0.00 H new ATOM 0 HB3 ASN A 10 1.557 -6.757 1.177 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -1.645 -5.325 1.536 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -1.742 -5.675 3.265 1.00 0.00 H new ATOM 129 N LYS A 11 2.486 -4.383 -1.377 1.00 0.00 N ATOM 130 CA LYS A 11 3.505 -4.468 -2.386 1.00 0.00 C ATOM 131 C LYS A 11 4.351 -3.203 -2.372 1.00 0.00 C ATOM 132 O LYS A 11 5.371 -3.105 -3.071 1.00 0.00 O ATOM 133 CB LYS A 11 2.849 -4.597 -3.763 1.00 0.00 C ATOM 134 CG LYS A 11 2.004 -5.851 -3.960 1.00 0.00 C ATOM 135 CD LYS A 11 1.413 -5.907 -5.364 1.00 0.00 C ATOM 136 CE LYS A 11 0.616 -7.190 -5.600 1.00 0.00 C ATOM 137 NZ LYS A 11 -0.597 -7.282 -4.761 1.00 0.00 N ATOM 0 H LYS A 11 1.619 -3.955 -1.702 1.00 0.00 H new ATOM 0 HA LYS A 11 4.132 -5.336 -2.183 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.220 -3.723 -3.932 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.630 -4.580 -4.524 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.616 -6.736 -3.786 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.200 -5.870 -3.224 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.765 -5.044 -5.519 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.216 -5.839 -6.098 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.329 -7.244 -6.650 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.255 -8.050 -5.399 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.555 -8.146 -4.184 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.652 -6.451 -4.138 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.439 -7.314 -5.370 1.00 0.00 H new ATOM 151 N HIS A 12 3.942 -2.236 -1.571 1.00 0.00 N ATOM 152 CA HIS A 12 4.574 -0.931 -1.565 1.00 0.00 C ATOM 153 C HIS A 12 4.874 -0.435 -0.147 1.00 0.00 C ATOM 154 O HIS A 12 4.348 0.611 0.281 1.00 0.00 O ATOM 155 CB HIS A 12 3.680 0.076 -2.302 1.00 0.00 C ATOM 156 CG HIS A 12 3.483 -0.251 -3.741 1.00 0.00 C ATOM 157 ND1 HIS A 12 2.464 -0.889 -4.328 1.00 0.00 N flip ATOM 158 CD2 HIS A 12 4.410 -0.011 -4.734 1.00 0.00 C flip ATOM 159 CE1 HIS A 12 2.735 -1.064 -5.673 1.00 0.00 C flip ATOM 160 NE2 HIS A 12 3.924 -0.520 -5.870 1.00 0.00 N flip ATOM 0 H HIS A 12 3.169 -2.332 -0.912 1.00 0.00 H new ATOM 0 HA HIS A 12 5.531 -1.024 -2.079 1.00 0.00 H new ATOM 0 HB2 HIS A 12 2.708 0.116 -1.810 1.00 0.00 H new ATOM 0 HB3 HIS A 12 4.120 1.070 -2.220 1.00 0.00 H new ATOM 0 HD1 HIS A 12 1.615 -1.200 -3.855 1.00 0.00 H new ATOM 0 HD2 HIS A 12 5.356 0.496 -4.615 1.00 0.00 H new ATOM 0 HE1 HIS A 12 2.107 -1.544 -6.408 1.00 0.00 H new ATOM 168 N PRO A 13 5.765 -1.135 0.601 1.00 0.00 N ATOM 169 CA PRO A 13 6.114 -0.763 1.978 1.00 0.00 C ATOM 170 C PRO A 13 6.998 0.472 1.993 1.00 0.00 C ATOM 171 O PRO A 13 7.155 1.133 3.015 1.00 0.00 O ATOM 172 CB PRO A 13 6.900 -1.981 2.498 1.00 0.00 C ATOM 173 CG PRO A 13 6.704 -3.044 1.468 1.00 0.00 C ATOM 174 CD PRO A 13 6.512 -2.329 0.180 1.00 0.00 C ATOM 0 HA PRO A 13 5.238 -0.526 2.583 1.00 0.00 H new ATOM 0 HB2 PRO A 13 7.957 -1.744 2.622 1.00 0.00 H new ATOM 0 HB3 PRO A 13 6.529 -2.303 3.471 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.567 -3.708 1.422 1.00 0.00 H new ATOM 0 HG3 PRO A 13 5.838 -3.663 1.705 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.462 -2.072 -0.289 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.953 -2.927 -0.539 1.00 0.00 H new ATOM 182 N ASP A 14 7.553 0.770 0.824 1.00 0.00 N ATOM 183 CA ASP A 14 8.425 1.911 0.600 1.00 0.00 C ATOM 184 C ASP A 14 7.747 3.205 1.007 1.00 0.00 C ATOM 185 O ASP A 14 8.266 3.958 1.835 1.00 0.00 O ATOM 186 CB ASP A 14 8.843 1.969 -0.871 1.00 0.00 C ATOM 187 CG ASP A 14 9.637 3.207 -1.223 1.00 0.00 C ATOM 188 OD1 ASP A 14 10.728 3.421 -0.660 1.00 0.00 O ATOM 189 OD2 ASP A 14 9.177 3.996 -2.070 1.00 0.00 O ATOM 0 H ASP A 14 7.403 0.209 -0.014 1.00 0.00 H new ATOM 0 HA ASP A 14 9.314 1.789 1.219 1.00 0.00 H new ATOM 0 HB2 ASP A 14 9.437 1.086 -1.107 1.00 0.00 H new ATOM 0 HB3 ASP A 14 7.951 1.929 -1.496 1.00 0.00 H new ATOM 194 N LEU A 15 6.572 3.428 0.476 1.00 0.00 N ATOM 195 CA LEU A 15 5.842 4.628 0.774 1.00 0.00 C ATOM 196 C LEU A 15 4.815 4.407 1.873 1.00 0.00 C ATOM 197 O LEU A 15 4.594 5.277 2.711 1.00 0.00 O ATOM 198 CB LEU A 15 5.184 5.288 -0.471 1.00 0.00 C ATOM 199 CG LEU A 15 4.112 4.494 -1.258 1.00 0.00 C ATOM 200 CD1 LEU A 15 3.288 5.446 -2.107 1.00 0.00 C ATOM 201 CD2 LEU A 15 4.753 3.469 -2.178 1.00 0.00 C ATOM 0 H LEU A 15 6.101 2.791 -0.166 1.00 0.00 H new ATOM 0 HA LEU A 15 6.590 5.334 1.135 1.00 0.00 H new ATOM 0 HB2 LEU A 15 4.729 6.224 -0.147 1.00 0.00 H new ATOM 0 HB3 LEU A 15 5.981 5.546 -1.168 1.00 0.00 H new ATOM 0 HG LEU A 15 3.481 3.981 -0.533 1.00 0.00 H new ATOM 0 HD11 LEU A 15 2.535 4.883 -2.659 1.00 0.00 H new ATOM 0 HD12 LEU A 15 2.796 6.175 -1.463 1.00 0.00 H new ATOM 0 HD13 LEU A 15 3.940 5.965 -2.810 1.00 0.00 H new ATOM 0 HD21 LEU A 15 3.976 2.927 -2.717 1.00 0.00 H new ATOM 0 HD22 LEU A 15 5.403 3.976 -2.891 1.00 0.00 H new ATOM 0 HD23 LEU A 15 5.341 2.767 -1.587 1.00 0.00 H new ATOM 213 N CYS A 16 4.208 3.246 1.893 1.00 0.00 N ATOM 214 CA CYS A 16 3.183 2.982 2.868 1.00 0.00 C ATOM 215 C CYS A 16 3.319 1.564 3.433 1.00 0.00 C ATOM 216 O CYS A 16 3.912 1.364 4.497 1.00 0.00 O ATOM 217 CB CYS A 16 1.793 3.249 2.257 1.00 0.00 C ATOM 218 SG CYS A 16 0.389 2.978 3.383 1.00 0.00 S ATOM 0 H CYS A 16 4.404 2.477 1.252 1.00 0.00 H new ATOM 0 HA CYS A 16 3.303 3.662 3.711 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.761 4.279 1.903 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.668 2.608 1.384 1.00 0.00 H new HETATM 223 N NH2 A 17 2.815 0.579 2.724 1.00 0.00 N TER 226 NH2 A 17