USER MOD reduce.3.24.130724 H: found=0, std=0, add=65, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 55 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 2 CYS SG : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ -120:sc= -30.5! (180deg=-36.1!) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 21 N CYS A 2 1.764 -4.337 -0.767 1.00 0.00 N ATOM 22 CA CYS A 2 2.706 -3.246 -0.579 1.00 0.00 C ATOM 23 C CYS A 2 2.294 -2.468 0.672 1.00 0.00 C ATOM 24 O CYS A 2 3.049 -2.399 1.643 1.00 0.00 O ATOM 25 CB CYS A 2 2.781 -2.345 -1.811 1.00 0.00 C ATOM 26 SG CYS A 2 3.567 -3.112 -3.276 1.00 0.00 S ATOM 0 HA CYS A 2 3.710 -3.648 -0.443 1.00 0.00 H new ATOM 0 HB2 CYS A 2 1.771 -2.035 -2.079 1.00 0.00 H new ATOM 0 HB3 CYS A 2 3.334 -1.442 -1.551 1.00 0.00 H new ATOM 0 HG CYS A 2 3.575 -2.262 -4.259 1.00 0.00 H new ATOM 30 N LYS A 3 1.099 -1.899 0.612 1.00 0.00 N ATOM 31 CA LYS A 3 0.577 -1.129 1.728 1.00 0.00 C ATOM 32 C LYS A 3 1.487 0.076 1.977 1.00 0.00 C ATOM 33 O LYS A 3 2.709 -0.039 1.911 1.00 0.00 O ATOM 34 CB LYS A 3 0.390 -2.023 2.955 1.00 0.00 C ATOM 35 CG LYS A 3 1.454 -1.728 4.015 1.00 0.00 C ATOM 36 CD LYS A 3 1.033 -0.557 4.904 1.00 0.00 C ATOM 37 CE LYS A 3 0.112 -1.029 6.032 1.00 0.00 C ATOM 38 NZ LYS A 3 0.705 -0.711 7.351 1.00 0.00 N ATOM 0 H LYS A 3 0.476 -1.956 -0.194 1.00 0.00 H new ATOM 0 HA LYS A 3 -0.414 -0.739 1.494 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -0.603 -1.865 3.377 1.00 0.00 H new ATOM 0 HB3 LYS A 3 0.447 -3.070 2.659 1.00 0.00 H new ATOM 0 HG2 LYS A 3 1.617 -2.614 4.628 1.00 0.00 H new ATOM 0 HG3 LYS A 3 2.402 -1.498 3.529 1.00 0.00 H new ATOM 0 HD2 LYS A 3 1.917 -0.080 5.327 1.00 0.00 H new ATOM 0 HD3 LYS A 3 0.522 0.195 4.303 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -0.862 -0.549 5.939 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -0.053 -2.103 5.950 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 0.068 -1.037 8.106 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 1.624 -1.189 7.443 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 0.840 0.317 7.432 1.00 0.00 H new ATOM 47 N PHE A 4 0.854 1.205 2.260 1.00 0.00 N ATOM 48 CA PHE A 4 1.591 2.431 2.521 1.00 0.00 C ATOM 49 C PHE A 4 2.514 2.775 1.349 1.00 0.00 C ATOM 50 O PHE A 4 3.697 2.446 1.370 1.00 0.00 O ATOM 51 CB PHE A 4 2.441 2.185 3.769 1.00 0.00 C ATOM 52 CG PHE A 4 1.801 2.688 5.064 1.00 0.00 C ATOM 53 CD1 PHE A 4 0.448 2.791 5.161 1.00 0.00 C ATOM 54 CD2 PHE A 4 2.586 3.030 6.123 1.00 0.00 C ATOM 55 CE1 PHE A 4 -0.144 3.256 6.364 1.00 0.00 C ATOM 56 CE2 PHE A 4 1.992 3.495 7.326 1.00 0.00 C ATOM 57 CZ PHE A 4 0.639 3.598 7.420 1.00 0.00 C ATOM 0 H PHE A 4 -0.160 1.297 2.314 1.00 0.00 H new ATOM 0 HA PHE A 4 0.897 3.260 2.659 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.632 1.116 3.861 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.408 2.672 3.640 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -0.176 2.519 4.322 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.660 2.948 6.048 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -1.218 3.338 6.440 1.00 0.00 H new ATOM 0 HE2 PHE A 4 2.614 3.767 8.166 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.187 3.952 8.335 1.00 0.00 H new ATOM 66 N GLU A 5 1.935 3.435 0.355 1.00 0.00 N ATOM 67 CA GLU A 5 2.690 3.826 -0.822 1.00 0.00 C ATOM 68 C GLU A 5 2.962 5.333 -0.802 1.00 0.00 C ATOM 69 O GLU A 5 3.794 5.827 -1.561 1.00 0.00 O ATOM 70 CB GLU A 5 1.960 3.419 -2.102 1.00 0.00 C ATOM 71 CG GLU A 5 1.196 2.109 -1.906 1.00 0.00 C ATOM 72 CD GLU A 5 0.749 1.526 -3.248 1.00 0.00 C ATOM 73 OE1 GLU A 5 0.658 0.299 -3.393 1.00 0.00 O ATOM 0 H GLU A 5 0.952 3.708 0.342 1.00 0.00 H new ATOM 0 HA GLU A 5 3.646 3.303 -0.806 1.00 0.00 H new ATOM 0 HB2 GLU A 5 1.267 4.207 -2.396 1.00 0.00 H new ATOM 0 HB3 GLU A 5 2.678 3.307 -2.914 1.00 0.00 H new ATOM 0 HG2 GLU A 5 1.829 1.390 -1.386 1.00 0.00 H new ATOM 0 HG3 GLU A 5 0.325 2.283 -1.274 1.00 0.00 H new ATOM 138 N THR A 8 -2.165 6.139 -0.072 1.00 0.00 N ATOM 139 CA THR A 8 -3.066 5.445 0.832 1.00 0.00 C ATOM 140 C THR A 8 -2.749 3.948 0.856 1.00 0.00 C ATOM 141 O THR A 8 -2.013 3.452 0.004 1.00 0.00 O ATOM 142 CB THR A 8 -4.501 5.755 0.400 1.00 0.00 C ATOM 143 OG1 THR A 8 -5.218 5.848 1.627 1.00 0.00 O ATOM 144 CG2 THR A 8 -5.159 4.582 -0.329 1.00 0.00 C ATOM 0 HA THR A 8 -2.939 5.789 1.858 1.00 0.00 H new ATOM 0 HB THR A 8 -4.505 6.632 -0.247 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.159 6.049 1.442 1.00 0.00 H new ATOM 0 HG21 THR A 8 -6.175 4.854 -0.614 1.00 0.00 H new ATOM 0 HG22 THR A 8 -4.584 4.341 -1.223 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.187 3.714 0.330 1.00 0.00 H new ATOM 152 N PHE A 9 -3.321 3.270 1.839 1.00 0.00 N ATOM 153 CA PHE A 9 -3.109 1.840 1.984 1.00 0.00 C ATOM 154 C PHE A 9 -3.618 1.082 0.757 1.00 0.00 C ATOM 155 O PHE A 9 -4.708 0.513 0.780 1.00 0.00 O ATOM 156 CB PHE A 9 -3.907 1.392 3.212 1.00 0.00 C ATOM 157 CG PHE A 9 -4.201 -0.110 3.249 1.00 0.00 C ATOM 158 CD1 PHE A 9 -3.194 -0.993 3.486 1.00 0.00 C ATOM 159 CD2 PHE A 9 -5.467 -0.559 3.044 1.00 0.00 C ATOM 160 CE1 PHE A 9 -3.467 -2.386 3.521 1.00 0.00 C ATOM 161 CE2 PHE A 9 -5.740 -1.951 3.078 1.00 0.00 C ATOM 162 CZ PHE A 9 -4.734 -2.837 3.316 1.00 0.00 C ATOM 0 H PHE A 9 -3.931 3.684 2.543 1.00 0.00 H new ATOM 0 HA PHE A 9 -2.045 1.631 2.091 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -3.355 1.666 4.111 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -4.850 1.937 3.238 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -2.188 -0.635 3.647 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -6.265 0.144 2.855 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -2.668 -3.088 3.710 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -6.746 -2.308 2.915 1.00 0.00 H new ATOM 0 HZ PHE A 9 -4.942 -3.897 3.342 1.00 0.00 H new ATOM 171 N LYS A 10 -2.804 1.099 -0.289 1.00 0.00 N ATOM 172 CA LYS A 10 -3.158 0.421 -1.525 1.00 0.00 C ATOM 173 C LYS A 10 -2.177 -0.728 -1.769 1.00 0.00 C ATOM 174 O LYS A 10 -0.972 -0.508 -1.872 1.00 0.00 O ATOM 175 CB LYS A 10 -3.236 1.420 -2.680 1.00 0.00 C ATOM 176 CG LYS A 10 -1.860 2.020 -2.981 1.00 0.00 C ATOM 177 CD LYS A 10 -1.935 3.007 -4.147 1.00 0.00 C ATOM 178 CE LYS A 10 -0.608 3.061 -4.907 1.00 0.00 C ATOM 179 NZ LYS A 10 0.519 3.256 -3.969 1.00 0.00 N ATOM 0 H LYS A 10 -1.900 1.572 -0.306 1.00 0.00 H new ATOM 0 HA LYS A 10 -4.152 -0.019 -1.448 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -3.622 0.923 -3.570 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.937 2.216 -2.430 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.479 2.527 -2.095 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -1.156 1.223 -3.220 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -2.735 2.713 -4.826 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.184 4.000 -3.772 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -0.466 2.138 -5.468 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -0.630 3.875 -5.632 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 1.018 4.138 -4.204 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 0.155 3.313 -2.996 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 1.177 2.455 -4.046 1.00 0.00 H new ATOM 191 N SER A 11 -2.732 -1.928 -1.854 1.00 0.00 N ATOM 192 CA SER A 11 -1.922 -3.112 -2.086 1.00 0.00 C ATOM 193 C SER A 11 -1.503 -3.181 -3.555 1.00 0.00 C ATOM 194 O SER A 11 -2.047 -2.463 -4.394 1.00 0.00 O ATOM 195 CB SER A 11 -2.676 -4.382 -1.689 1.00 0.00 C ATOM 196 OG SER A 11 -3.868 -4.555 -2.451 1.00 0.00 O ATOM 0 H SER A 11 -3.733 -2.106 -1.766 1.00 0.00 H new ATOM 0 HA SER A 11 -1.030 -3.042 -1.464 1.00 0.00 H new ATOM 0 HB2 SER A 11 -2.028 -5.247 -1.828 1.00 0.00 H new ATOM 0 HB3 SER A 11 -2.926 -4.339 -0.629 1.00 0.00 H new ATOM 0 HG SER A 11 -4.320 -5.378 -2.169 1.00 0.00 H new