USER MOD reduce.3.24.130724 H: found=0, std=0, add=106, rem=0, adj=2 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+ -139:sc= 0.114 (180deg=0) USER MOD Single : A 4 SER OG : rot -44:sc= 0.111 USER MOD Single : A 10 ASN : amide:sc= 0.0144 K(o=0.014,f=-1.3) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= -1.06 K(o=-1.1,f=0.3) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.413 4.681 -3.748 1.00 0.00 N ATOM 2 CA GLY A 1 -6.017 4.806 -4.139 1.00 0.00 C ATOM 3 C GLY A 1 -5.316 3.493 -3.976 1.00 0.00 C ATOM 4 O GLY A 1 -5.956 2.442 -4.058 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.010 5.208 -4.417 1.00 0.00 H new ATOM 0 H2 GLY A 1 -7.687 3.678 -3.755 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.542 5.068 -2.791 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -5.950 5.136 -5.176 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -5.528 5.566 -3.530 1.00 0.00 H new ATOM 10 N CYS A 2 -4.031 3.535 -3.731 1.00 0.00 N ATOM 11 CA CYS A 2 -3.238 2.329 -3.598 1.00 0.00 C ATOM 12 C CYS A 2 -2.579 2.308 -2.241 1.00 0.00 C ATOM 13 O CYS A 2 -2.512 1.288 -1.567 1.00 0.00 O ATOM 14 CB CYS A 2 -2.159 2.339 -4.653 1.00 0.00 C ATOM 15 SG CYS A 2 -1.293 0.749 -4.892 1.00 0.00 S ATOM 0 H CYS A 2 -3.502 4.400 -3.618 1.00 0.00 H new ATOM 0 HA CYS A 2 -3.879 1.455 -3.713 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -2.603 2.639 -5.602 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.424 3.100 -4.391 1.00 0.00 H new ATOM 20 N CYS A 3 -2.129 3.457 -1.832 1.00 0.00 N ATOM 21 CA CYS A 3 -1.414 3.613 -0.576 1.00 0.00 C ATOM 22 C CYS A 3 -2.316 3.278 0.633 1.00 0.00 C ATOM 23 O CYS A 3 -1.834 2.900 1.701 1.00 0.00 O ATOM 24 CB CYS A 3 -0.846 5.029 -0.459 1.00 0.00 C ATOM 25 SG CYS A 3 0.447 5.193 0.807 1.00 0.00 S ATOM 0 H CYS A 3 -2.243 4.325 -2.356 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.585 2.905 -0.570 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.437 5.328 -1.424 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.658 5.719 -0.229 1.00 0.00 H new ATOM 30 N SER A 4 -3.612 3.397 0.446 1.00 0.00 N ATOM 31 CA SER A 4 -4.561 3.064 1.473 1.00 0.00 C ATOM 32 C SER A 4 -5.360 1.814 1.026 1.00 0.00 C ATOM 33 O SER A 4 -6.425 1.504 1.561 1.00 0.00 O ATOM 34 CB SER A 4 -5.488 4.278 1.722 1.00 0.00 C ATOM 35 OG SER A 4 -6.268 4.129 2.911 1.00 0.00 O ATOM 0 H SER A 4 -4.032 3.727 -0.423 1.00 0.00 H new ATOM 0 HA SER A 4 -4.055 2.831 2.410 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.886 5.183 1.796 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.153 4.406 0.868 1.00 0.00 H new ATOM 0 HG SER A 4 -6.633 3.220 2.951 1.00 0.00 H new ATOM 41 N ASP A 5 -4.824 1.089 0.061 1.00 0.00 N ATOM 42 CA ASP A 5 -5.471 -0.115 -0.455 1.00 0.00 C ATOM 43 C ASP A 5 -4.600 -1.322 -0.159 1.00 0.00 C ATOM 44 O ASP A 5 -3.617 -1.548 -0.845 1.00 0.00 O ATOM 45 CB ASP A 5 -5.716 -0.002 -1.965 1.00 0.00 C ATOM 46 CG ASP A 5 -6.440 -1.198 -2.540 1.00 0.00 C ATOM 47 OD1 ASP A 5 -7.619 -1.423 -2.165 1.00 0.00 O ATOM 48 OD2 ASP A 5 -5.864 -1.929 -3.379 1.00 0.00 O ATOM 0 H ASP A 5 -3.935 1.311 -0.388 1.00 0.00 H new ATOM 0 HA ASP A 5 -6.437 -0.230 0.037 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -6.297 0.898 -2.166 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -4.760 0.115 -2.474 1.00 0.00 H new ATOM 53 N PRO A 6 -4.939 -2.096 0.901 1.00 0.00 N ATOM 54 CA PRO A 6 -4.141 -3.252 1.373 1.00 0.00 C ATOM 55 C PRO A 6 -3.565 -4.198 0.270 1.00 0.00 C ATOM 56 O PRO A 6 -2.360 -4.511 0.326 1.00 0.00 O ATOM 57 CB PRO A 6 -5.083 -3.980 2.335 1.00 0.00 C ATOM 58 CG PRO A 6 -5.970 -2.905 2.860 1.00 0.00 C ATOM 59 CD PRO A 6 -6.141 -1.902 1.742 1.00 0.00 C ATOM 0 HA PRO A 6 -3.220 -2.899 1.837 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -5.655 -4.754 1.823 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -4.532 -4.469 3.138 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -6.934 -3.313 3.166 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -5.530 -2.434 3.739 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -7.056 -2.084 1.179 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -6.200 -0.883 2.125 1.00 0.00 H new ATOM 67 N PRO A 7 -4.380 -4.659 -0.757 1.00 0.00 N ATOM 68 CA PRO A 7 -3.876 -5.530 -1.827 1.00 0.00 C ATOM 69 C PRO A 7 -2.622 -4.979 -2.519 1.00 0.00 C ATOM 70 O PRO A 7 -1.676 -5.738 -2.792 1.00 0.00 O ATOM 71 CB PRO A 7 -5.042 -5.602 -2.813 1.00 0.00 C ATOM 72 CG PRO A 7 -6.239 -5.414 -1.967 1.00 0.00 C ATOM 73 CD PRO A 7 -5.838 -4.405 -0.939 1.00 0.00 C ATOM 0 HA PRO A 7 -3.567 -6.498 -1.434 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -4.967 -4.828 -3.576 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.067 -6.560 -3.332 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -7.086 -5.061 -2.556 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -6.543 -6.351 -1.501 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -6.029 -3.387 -1.279 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -6.389 -4.539 -0.008 1.00 0.00 H new ATOM 81 N CYS A 8 -2.580 -3.678 -2.778 1.00 0.00 N ATOM 82 CA CYS A 8 -1.413 -3.127 -3.436 1.00 0.00 C ATOM 83 C CYS A 8 -0.489 -2.414 -2.453 1.00 0.00 C ATOM 84 O CYS A 8 0.653 -2.161 -2.755 1.00 0.00 O ATOM 85 CB CYS A 8 -1.775 -2.214 -4.612 1.00 0.00 C ATOM 86 SG CYS A 8 -2.579 -0.653 -4.164 1.00 0.00 S ATOM 0 H CYS A 8 -3.315 -3.008 -2.550 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.870 -3.977 -3.848 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.865 -1.988 -5.168 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.433 -2.762 -5.286 1.00 0.00 H new ATOM 91 N ARG A 9 -0.981 -2.120 -1.272 1.00 0.00 N ATOM 92 CA ARG A 9 -0.193 -1.456 -0.227 1.00 0.00 C ATOM 93 C ARG A 9 0.969 -2.354 0.149 1.00 0.00 C ATOM 94 O ARG A 9 2.080 -1.897 0.354 1.00 0.00 O ATOM 95 CB ARG A 9 -1.084 -1.228 0.986 1.00 0.00 C ATOM 96 CG ARG A 9 -0.649 -0.118 1.936 1.00 0.00 C ATOM 97 CD ARG A 9 0.635 -0.425 2.695 1.00 0.00 C ATOM 98 NE ARG A 9 0.584 -1.700 3.422 1.00 0.00 N ATOM 99 CZ ARG A 9 1.627 -2.267 4.038 1.00 0.00 C ATOM 100 NH1 ARG A 9 2.758 -1.587 4.207 1.00 0.00 N ATOM 101 NH2 ARG A 9 1.532 -3.496 4.518 1.00 0.00 N ATOM 0 H ARG A 9 -1.940 -2.330 -0.996 1.00 0.00 H new ATOM 0 HA ARG A 9 0.187 -0.499 -0.583 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -2.091 -1.004 0.635 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.142 -2.159 1.549 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -0.512 0.801 1.367 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -1.448 0.067 2.653 1.00 0.00 H new ATOM 0 HD2 ARG A 9 1.468 -0.447 1.993 1.00 0.00 H new ATOM 0 HD3 ARG A 9 0.834 0.381 3.401 1.00 0.00 H new ATOM 0 HE ARG A 9 -0.311 -2.188 3.460 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.833 -0.629 3.866 1.00 0.00 H new ATOM 0 HH12 ARG A 9 3.550 -2.024 4.677 1.00 0.00 H new ATOM 0 HH21 ARG A 9 0.660 -4.016 4.419 1.00 0.00 H new ATOM 0 HH22 ARG A 9 2.331 -3.924 4.987 1.00 0.00 H new ATOM 115 N ASN A 10 0.696 -3.632 0.221 1.00 0.00 N ATOM 116 CA ASN A 10 1.735 -4.642 0.511 1.00 0.00 C ATOM 117 C ASN A 10 2.814 -4.696 -0.574 1.00 0.00 C ATOM 118 O ASN A 10 3.887 -5.261 -0.370 1.00 0.00 O ATOM 119 CB ASN A 10 1.133 -6.039 0.722 1.00 0.00 C ATOM 120 CG ASN A 10 0.403 -6.201 2.044 1.00 0.00 C ATOM 121 OD1 ASN A 10 -0.144 -5.246 2.605 1.00 0.00 O ATOM 122 ND2 ASN A 10 0.382 -7.406 2.552 1.00 0.00 N ATOM 0 H ASN A 10 -0.237 -4.020 0.085 1.00 0.00 H new ATOM 0 HA ASN A 10 2.208 -4.325 1.441 1.00 0.00 H new ATOM 0 HB2 ASN A 10 0.441 -6.253 -0.093 1.00 0.00 H new ATOM 0 HB3 ASN A 10 1.930 -6.780 0.665 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -0.096 -7.578 3.436 1.00 0.00 H new ATOM 0 HD22 ASN A 10 0.843 -8.173 2.064 1.00 0.00 H new ATOM 129 N LYS A 11 2.528 -4.100 -1.717 1.00 0.00 N ATOM 130 CA LYS A 11 3.440 -4.023 -2.827 1.00 0.00 C ATOM 131 C LYS A 11 4.262 -2.749 -2.706 1.00 0.00 C ATOM 132 O LYS A 11 5.295 -2.583 -3.363 1.00 0.00 O ATOM 133 CB LYS A 11 2.626 -3.965 -4.115 1.00 0.00 C ATOM 134 CG LYS A 11 1.734 -5.177 -4.346 1.00 0.00 C ATOM 135 CD LYS A 11 0.880 -5.006 -5.586 1.00 0.00 C ATOM 136 CE LYS A 11 -0.059 -6.178 -5.778 1.00 0.00 C ATOM 137 NZ LYS A 11 -0.903 -6.013 -6.972 1.00 0.00 N ATOM 0 H LYS A 11 1.632 -3.647 -1.896 1.00 0.00 H new ATOM 0 HA LYS A 11 4.101 -4.890 -2.834 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.005 -3.069 -4.099 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.309 -3.865 -4.959 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.350 -6.070 -4.447 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.092 -5.329 -3.478 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.303 -4.085 -5.507 1.00 0.00 H new ATOM 0 HD3 LYS A 11 1.523 -4.906 -6.461 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.520 -7.097 -5.867 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.692 -6.284 -4.897 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.532 -6.836 -7.069 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.475 -5.150 -6.876 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.300 -5.937 -7.816 1.00 0.00 H new ATOM 151 N HIS A 12 3.813 -1.870 -1.834 1.00 0.00 N ATOM 152 CA HIS A 12 4.405 -0.555 -1.658 1.00 0.00 C ATOM 153 C HIS A 12 4.628 -0.227 -0.159 1.00 0.00 C ATOM 154 O HIS A 12 4.346 0.898 0.270 1.00 0.00 O ATOM 155 CB HIS A 12 3.447 0.492 -2.260 1.00 0.00 C ATOM 156 CG HIS A 12 3.199 0.326 -3.726 1.00 0.00 C ATOM 157 ND1 HIS A 12 4.109 0.632 -4.716 1.00 0.00 N ATOM 158 CD2 HIS A 12 2.130 -0.191 -4.351 1.00 0.00 C ATOM 159 CE1 HIS A 12 3.573 0.286 -5.886 1.00 0.00 C ATOM 160 NE2 HIS A 12 2.364 -0.216 -5.721 1.00 0.00 N ATOM 0 H HIS A 12 3.018 -2.048 -1.220 1.00 0.00 H new ATOM 0 HA HIS A 12 5.374 -0.539 -2.156 1.00 0.00 H new ATOM 0 HB2 HIS A 12 2.494 0.441 -1.734 1.00 0.00 H new ATOM 0 HB3 HIS A 12 3.856 1.487 -2.083 1.00 0.00 H new ATOM 0 HD2 HIS A 12 1.228 -0.534 -3.865 1.00 0.00 H new ATOM 0 HE1 HIS A 12 4.063 0.401 -6.842 1.00 0.00 H new ATOM 0 HE2 HIS A 12 1.732 -0.553 -6.448 1.00 0.00 H new ATOM 168 N PRO A 13 5.231 -1.150 0.662 1.00 0.00 N ATOM 169 CA PRO A 13 5.383 -0.918 2.106 1.00 0.00 C ATOM 170 C PRO A 13 6.461 0.121 2.396 1.00 0.00 C ATOM 171 O PRO A 13 6.608 0.600 3.518 1.00 0.00 O ATOM 172 CB PRO A 13 5.803 -2.285 2.639 1.00 0.00 C ATOM 173 CG PRO A 13 6.535 -2.918 1.510 1.00 0.00 C ATOM 174 CD PRO A 13 5.853 -2.444 0.262 1.00 0.00 C ATOM 0 HA PRO A 13 4.473 -0.532 2.565 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.438 -2.189 3.520 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.938 -2.879 2.933 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.586 -2.629 1.515 1.00 0.00 H new ATOM 0 HG3 PRO A 13 6.503 -4.005 1.584 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.562 -2.311 -0.555 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.104 -3.158 -0.080 1.00 0.00 H new ATOM 182 N ASP A 14 7.186 0.455 1.358 1.00 0.00 N ATOM 183 CA ASP A 14 8.269 1.403 1.405 1.00 0.00 C ATOM 184 C ASP A 14 7.754 2.786 1.763 1.00 0.00 C ATOM 185 O ASP A 14 8.094 3.346 2.803 1.00 0.00 O ATOM 186 CB ASP A 14 8.942 1.440 0.047 1.00 0.00 C ATOM 187 CG ASP A 14 10.153 2.321 0.013 1.00 0.00 C ATOM 188 OD1 ASP A 14 11.256 1.850 0.374 1.00 0.00 O ATOM 189 OD2 ASP A 14 10.045 3.485 -0.397 1.00 0.00 O ATOM 0 H ASP A 14 7.034 0.062 0.429 1.00 0.00 H new ATOM 0 HA ASP A 14 8.983 1.097 2.169 1.00 0.00 H new ATOM 0 HB2 ASP A 14 9.229 0.428 -0.237 1.00 0.00 H new ATOM 0 HB3 ASP A 14 8.226 1.789 -0.697 1.00 0.00 H new ATOM 194 N LEU A 15 6.899 3.311 0.922 1.00 0.00 N ATOM 195 CA LEU A 15 6.347 4.614 1.141 1.00 0.00 C ATOM 196 C LEU A 15 5.071 4.526 1.965 1.00 0.00 C ATOM 197 O LEU A 15 4.754 5.431 2.740 1.00 0.00 O ATOM 198 CB LEU A 15 6.104 5.411 -0.178 1.00 0.00 C ATOM 199 CG LEU A 15 5.000 4.923 -1.158 1.00 0.00 C ATOM 200 CD1 LEU A 15 4.774 5.951 -2.249 1.00 0.00 C ATOM 201 CD2 LEU A 15 5.344 3.586 -1.798 1.00 0.00 C ATOM 0 H LEU A 15 6.571 2.848 0.074 1.00 0.00 H new ATOM 0 HA LEU A 15 7.095 5.175 1.702 1.00 0.00 H new ATOM 0 HB2 LEU A 15 5.870 6.439 0.097 1.00 0.00 H new ATOM 0 HB3 LEU A 15 7.045 5.434 -0.727 1.00 0.00 H new ATOM 0 HG LEU A 15 4.092 4.792 -0.570 1.00 0.00 H new ATOM 0 HD11 LEU A 15 3.999 5.596 -2.928 1.00 0.00 H new ATOM 0 HD12 LEU A 15 4.461 6.894 -1.801 1.00 0.00 H new ATOM 0 HD13 LEU A 15 5.700 6.103 -2.803 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.542 3.289 -2.474 1.00 0.00 H new ATOM 0 HD22 LEU A 15 6.274 3.679 -2.358 1.00 0.00 H new ATOM 0 HD23 LEU A 15 5.463 2.831 -1.021 1.00 0.00 H new ATOM 213 N CYS A 16 4.354 3.448 1.818 1.00 0.00 N ATOM 214 CA CYS A 16 3.157 3.256 2.528 1.00 0.00 C ATOM 215 C CYS A 16 3.386 2.273 3.661 1.00 0.00 C ATOM 216 O CYS A 16 3.256 1.059 3.490 1.00 0.00 O ATOM 217 CB CYS A 16 2.115 2.762 1.564 1.00 0.00 C ATOM 218 SG CYS A 16 1.850 3.882 0.156 1.00 0.00 S ATOM 0 H CYS A 16 4.601 2.681 1.192 1.00 0.00 H new ATOM 0 HA CYS A 16 2.813 4.190 2.973 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.412 1.782 1.189 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.173 2.628 2.095 1.00 0.00 H new HETATM 223 N NH2 A 17 3.765 2.782 4.796 1.00 0.00 N TER 226 NH2 A 17