USER MOD reduce.3.24.130724 H: found=0, std=0, add=63, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 64 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 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN :FLIP amide:sc= 0.642 F(o=-0.48,f=0.64) USER MOD ----------------------------------------------------------------- ATOM 90 N ASP A 6 2.789 0.196 0.849 1.00 0.00 N ATOM 91 CA ASP A 6 1.925 0.855 -0.125 1.00 0.00 C ATOM 92 C ASP A 6 1.551 -0.086 -1.270 1.00 0.00 C ATOM 93 O ASP A 6 0.677 0.226 -2.078 1.00 0.00 O ATOM 94 CB ASP A 6 2.608 2.107 -0.680 1.00 0.00 C ATOM 95 CG ASP A 6 1.707 3.326 -0.634 1.00 0.00 C ATOM 96 OD1 ASP A 6 0.937 3.459 0.340 1.00 0.00 O ATOM 97 OD2 ASP A 6 1.770 4.147 -1.573 1.00 0.00 O ATOM 0 HA ASP A 6 1.008 1.143 0.389 1.00 0.00 H new ATOM 0 HB2 ASP A 6 3.514 2.307 -0.108 1.00 0.00 H new ATOM 0 HB3 ASP A 6 2.915 1.924 -1.710 1.00 0.00 H new ATOM 102 N LYS A 7 2.215 -1.236 -1.335 1.00 0.00 N ATOM 103 CA LYS A 7 1.945 -2.215 -2.383 1.00 0.00 C ATOM 104 C LYS A 7 0.501 -2.702 -2.326 1.00 0.00 C ATOM 105 O LYS A 7 -0.021 -3.246 -3.300 1.00 0.00 O ATOM 106 CB LYS A 7 2.903 -3.401 -2.264 1.00 0.00 C ATOM 107 CG LYS A 7 4.369 -3.001 -2.254 1.00 0.00 C ATOM 108 CD LYS A 7 5.214 -4.003 -1.483 1.00 0.00 C ATOM 109 CE LYS A 7 5.261 -5.349 -2.187 1.00 0.00 C ATOM 110 NZ LYS A 7 5.430 -6.473 -1.224 1.00 0.00 N ATOM 0 H LYS A 7 2.943 -1.513 -0.676 1.00 0.00 H new ATOM 0 HA LYS A 7 2.101 -1.726 -3.344 1.00 0.00 H new ATOM 0 HB2 LYS A 7 2.678 -3.948 -1.349 1.00 0.00 H new ATOM 0 HB3 LYS A 7 2.727 -4.084 -3.095 1.00 0.00 H new ATOM 0 HG2 LYS A 7 4.734 -2.927 -3.278 1.00 0.00 H new ATOM 0 HG3 LYS A 7 4.475 -2.013 -1.806 1.00 0.00 H new ATOM 0 HD2 LYS A 7 6.226 -3.615 -1.369 1.00 0.00 H new ATOM 0 HD3 LYS A 7 4.806 -4.130 -0.480 1.00 0.00 H new ATOM 0 HE2 LYS A 7 4.343 -5.493 -2.756 1.00 0.00 H new ATOM 0 HE3 LYS A 7 6.084 -5.356 -2.902 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 5.457 -7.374 -1.743 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 6.319 -6.349 -0.698 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 4.632 -6.482 -0.557 1.00 0.00 H new ATOM 124 N TRP A 8 -0.139 -2.498 -1.184 1.00 0.00 N ATOM 125 CA TRP A 8 -1.526 -2.911 -0.997 1.00 0.00 C ATOM 126 C TRP A 8 -2.495 -1.827 -1.468 1.00 0.00 C ATOM 127 O TRP A 8 -3.710 -2.019 -1.446 1.00 0.00 O ATOM 128 CB TRP A 8 -1.786 -3.239 0.475 1.00 0.00 C ATOM 129 CG TRP A 8 -2.666 -4.436 0.671 1.00 0.00 C ATOM 130 CD1 TRP A 8 -2.274 -5.742 0.725 1.00 0.00 C ATOM 131 CD2 TRP A 8 -4.089 -4.436 0.838 1.00 0.00 C ATOM 132 NE1 TRP A 8 -3.365 -6.555 0.916 1.00 0.00 N ATOM 133 CE2 TRP A 8 -4.491 -5.777 0.989 1.00 0.00 C ATOM 134 CE3 TRP A 8 -5.062 -3.433 0.876 1.00 0.00 C ATOM 135 CZ2 TRP A 8 -5.823 -6.139 1.174 1.00 0.00 C ATOM 136 CZ3 TRP A 8 -6.383 -3.794 1.060 1.00 0.00 C ATOM 137 CH2 TRP A 8 -6.753 -5.137 1.207 1.00 0.00 C ATOM 0 H TRP A 8 0.279 -2.048 -0.370 1.00 0.00 H new ATOM 0 HA TRP A 8 -1.694 -3.803 -1.600 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -0.833 -3.412 0.975 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -2.246 -2.376 0.956 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -1.255 -6.086 0.631 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -3.341 -7.572 0.991 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -4.786 -2.395 0.764 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -6.111 -7.174 1.287 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -7.143 -3.028 1.091 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -7.794 -5.386 1.349 1.00 0.00 H new ATOM 148 N ALA A 9 -1.952 -0.688 -1.894 1.00 0.00 N ATOM 149 CA ALA A 9 -2.773 0.419 -2.367 1.00 0.00 C ATOM 150 C ALA A 9 -3.285 0.159 -3.780 1.00 0.00 C ATOM 151 O ALA A 9 -4.371 0.605 -4.149 1.00 0.00 O ATOM 152 CB ALA A 9 -1.982 1.717 -2.322 1.00 0.00 C ATOM 0 H ALA A 9 -0.948 -0.510 -1.920 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.636 0.507 -1.707 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -2.607 2.536 -2.678 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -1.670 1.917 -1.297 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -1.102 1.629 -2.959 1.00 0.00 H new ATOM 158 N SER A 10 -2.494 -0.564 -4.566 1.00 0.00 N ATOM 159 CA SER A 10 -2.867 -0.883 -5.940 1.00 0.00 C ATOM 160 C SER A 10 -3.987 -1.921 -5.989 1.00 0.00 C ATOM 161 O SER A 10 -4.555 -2.182 -7.050 1.00 0.00 O ATOM 162 CB SER A 10 -1.650 -1.393 -6.714 1.00 0.00 C ATOM 163 OG SER A 10 -1.653 -0.910 -8.046 1.00 0.00 O ATOM 0 H SER A 10 -1.591 -0.940 -4.276 1.00 0.00 H new ATOM 0 HA SER A 10 -3.234 0.032 -6.405 1.00 0.00 H new ATOM 0 HB2 SER A 10 -0.736 -1.076 -6.211 1.00 0.00 H new ATOM 0 HB3 SER A 10 -1.649 -2.483 -6.719 1.00 0.00 H new ATOM 0 HG SER A 10 -0.864 -1.249 -8.519 1.00 0.00 H new ATOM 169 N LEU A 11 -4.303 -2.509 -4.839 1.00 0.00 N ATOM 170 CA LEU A 11 -5.357 -3.516 -4.761 1.00 0.00 C ATOM 171 C LEU A 11 -6.725 -2.872 -4.543 1.00 0.00 C ATOM 172 O LEU A 11 -7.741 -3.564 -4.475 1.00 0.00 O ATOM 173 CB LEU A 11 -5.066 -4.509 -3.633 1.00 0.00 C ATOM 174 CG LEU A 11 -3.583 -4.775 -3.365 1.00 0.00 C ATOM 175 CD1 LEU A 11 -3.416 -5.762 -2.220 1.00 0.00 C ATOM 176 CD2 LEU A 11 -2.899 -5.291 -4.622 1.00 0.00 C ATOM 0 H LEU A 11 -3.846 -2.306 -3.950 1.00 0.00 H new ATOM 0 HA LEU A 11 -5.376 -4.049 -5.712 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -5.523 -4.137 -2.716 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -5.551 -5.456 -3.870 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.110 -3.836 -3.078 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -2.355 -5.939 -2.044 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -3.870 -5.353 -1.318 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -3.903 -6.703 -2.477 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -1.845 -5.475 -4.413 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -3.373 -6.220 -4.939 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -2.988 -4.549 -5.415 1.00 0.00 H new ATOM 188 N TRP A 12 -6.746 -1.548 -4.436 1.00 0.00 N ATOM 189 CA TRP A 12 -7.991 -0.818 -4.226 1.00 0.00 C ATOM 190 C TRP A 12 -8.503 -0.227 -5.537 1.00 0.00 C ATOM 191 O TRP A 12 -9.153 0.818 -5.546 1.00 0.00 O ATOM 192 CB TRP A 12 -7.788 0.293 -3.193 1.00 0.00 C ATOM 193 CG TRP A 12 -8.246 -0.083 -1.817 1.00 0.00 C ATOM 194 CD1 TRP A 12 -8.227 -1.329 -1.259 1.00 0.00 C ATOM 195 CD2 TRP A 12 -8.793 0.794 -0.826 1.00 0.00 C ATOM 196 NE1 TRP A 12 -8.729 -1.280 0.019 1.00 0.00 N ATOM 197 CE2 TRP A 12 -9.083 0.012 0.309 1.00 0.00 C ATOM 198 CE3 TRP A 12 -9.065 2.164 -0.786 1.00 0.00 C ATOM 199 CZ2 TRP A 12 -9.631 0.555 1.468 1.00 0.00 C ATOM 200 CZ3 TRP A 12 -9.609 2.703 0.365 1.00 0.00 C ATOM 201 CH2 TRP A 12 -9.887 1.899 1.478 1.00 0.00 C ATOM 0 H TRP A 12 -5.915 -0.958 -4.491 1.00 0.00 H new ATOM 0 HA TRP A 12 -8.736 -1.519 -3.851 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -6.731 0.556 -3.157 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -8.327 1.183 -3.517 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -7.870 -2.222 -1.750 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -8.823 -2.076 0.650 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -8.854 2.791 -1.640 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -9.846 -0.062 2.328 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -9.823 3.761 0.407 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -10.312 2.350 2.363 1.00 0.00 H new ATOM 212 N ASN A 13 -8.207 -0.904 -6.642 1.00 0.00 N ATOM 213 CA ASN A 13 -8.638 -0.446 -7.957 1.00 0.00 C ATOM 214 C ASN A 13 -10.046 -0.940 -8.271 1.00 0.00 C ATOM 215 O ASN A 13 -10.570 -1.764 -7.493 1.00 0.00 O ATOM 216 CB ASN A 13 -7.663 -0.928 -9.034 1.00 0.00 C ATOM 217 CG ASN A 13 -7.643 -0.018 -10.246 1.00 0.00 C ATOM 218 OD1 ASN A 13 -6.477 0.115 -10.867 1.00 0.00 O flip ATOM 219 ND2 ASN A 13 -8.664 0.560 -10.620 1.00 0.00 N flip ATOM 220 OXT ASN A 13 -10.613 -0.499 -9.293 1.00 0.00 O ATOM 0 H ASN A 13 -7.670 -1.771 -6.652 1.00 0.00 H new ATOM 0 HA ASN A 13 -8.649 0.644 -7.949 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -6.660 -0.988 -8.611 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -7.938 -1.936 -9.345 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -9.539 0.429 -10.113 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -8.635 1.170 -11.437 1.00 0.00 H new