USER MOD reduce.3.24.130724 H: found=0, std=0, add=54, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 47 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 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot -46:sc= -0.952 USER MOD Single : A 11 SER OG : rot -165:sc= -3.94! USER MOD ----------------------------------------------------------------- ATOM 21 N CYS A 2 4.435 -6.991 1.262 1.00 0.00 N ATOM 22 CA CYS A 2 3.073 -6.489 1.282 1.00 0.00 C ATOM 23 C CYS A 2 3.052 -5.125 0.592 1.00 0.00 C ATOM 24 O CYS A 2 2.802 -5.037 -0.611 1.00 0.00 O ATOM 25 CB CYS A 2 2.517 -6.415 2.706 1.00 0.00 C ATOM 26 SG CYS A 2 1.207 -7.636 3.084 1.00 0.00 S ATOM 0 HA CYS A 2 2.423 -7.178 0.743 1.00 0.00 H new ATOM 0 HB2 CYS A 2 3.338 -6.555 3.409 1.00 0.00 H new ATOM 0 HB3 CYS A 2 2.120 -5.414 2.874 1.00 0.00 H new ATOM 30 N LYS A 3 3.319 -4.094 1.378 1.00 0.00 N ATOM 31 CA LYS A 3 3.335 -2.738 0.857 1.00 0.00 C ATOM 32 C LYS A 3 1.909 -2.185 0.842 1.00 0.00 C ATOM 33 O LYS A 3 1.041 -2.713 0.149 1.00 0.00 O ATOM 34 CB LYS A 3 4.025 -2.697 -0.508 1.00 0.00 C ATOM 35 CG LYS A 3 4.609 -1.311 -0.787 1.00 0.00 C ATOM 36 CD LYS A 3 4.353 -0.887 -2.236 1.00 0.00 C ATOM 37 CE LYS A 3 3.711 0.500 -2.296 1.00 0.00 C ATOM 38 NZ LYS A 3 3.212 0.781 -3.659 1.00 0.00 N ATOM 0 H LYS A 3 3.526 -4.170 2.374 1.00 0.00 H new ATOM 0 HA LYS A 3 3.922 -2.088 1.505 1.00 0.00 H new ATOM 0 HB2 LYS A 3 4.819 -3.443 -0.540 1.00 0.00 H new ATOM 0 HB3 LYS A 3 3.310 -2.958 -1.288 1.00 0.00 H new ATOM 0 HG2 LYS A 3 4.166 -0.583 -0.108 1.00 0.00 H new ATOM 0 HG3 LYS A 3 5.681 -1.318 -0.591 1.00 0.00 H new ATOM 0 HD2 LYS A 3 5.293 -0.881 -2.788 1.00 0.00 H new ATOM 0 HD3 LYS A 3 3.702 -1.614 -2.722 1.00 0.00 H new ATOM 0 HE2 LYS A 3 2.889 0.558 -1.582 1.00 0.00 H new ATOM 0 HE3 LYS A 3 4.439 1.257 -2.006 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 2.779 1.726 -3.682 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 4.004 0.746 -4.333 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 2.502 0.069 -3.922 1.00 0.00 H new ATOM 47 N PHE A 4 1.710 -1.129 1.617 1.00 0.00 N ATOM 48 CA PHE A 4 0.403 -0.498 1.702 1.00 0.00 C ATOM 49 C PHE A 4 0.105 0.318 0.443 1.00 0.00 C ATOM 50 O PHE A 4 -0.496 -0.189 -0.504 1.00 0.00 O ATOM 51 CB PHE A 4 0.438 0.441 2.908 1.00 0.00 C ATOM 52 CG PHE A 4 0.330 -0.272 4.256 1.00 0.00 C ATOM 53 CD1 PHE A 4 -0.730 -1.084 4.515 1.00 0.00 C ATOM 54 CD2 PHE A 4 1.296 -0.097 5.198 1.00 0.00 C ATOM 55 CE1 PHE A 4 -0.830 -1.747 5.766 1.00 0.00 C ATOM 56 CE2 PHE A 4 1.197 -0.761 6.450 1.00 0.00 C ATOM 57 CZ PHE A 4 0.135 -1.572 6.709 1.00 0.00 C ATOM 0 H PHE A 4 2.432 -0.694 2.192 1.00 0.00 H new ATOM 0 HA PHE A 4 -0.372 -1.258 1.801 1.00 0.00 H new ATOM 0 HB2 PHE A 4 1.366 1.012 2.884 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -0.379 1.157 2.821 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -1.497 -1.224 3.768 1.00 0.00 H new ATOM 0 HD2 PHE A 4 2.139 0.547 4.994 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -1.673 -2.391 5.970 1.00 0.00 H new ATOM 0 HE2 PHE A 4 1.965 -0.622 7.197 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.058 -2.076 7.661 1.00 0.00 H new ATOM 66 N GLU A 5 0.540 1.570 0.472 1.00 0.00 N ATOM 67 CA GLU A 5 0.326 2.461 -0.655 1.00 0.00 C ATOM 68 C GLU A 5 0.586 3.912 -0.242 1.00 0.00 C ATOM 69 O GLU A 5 1.024 4.173 0.878 1.00 0.00 O ATOM 70 CB GLU A 5 -1.084 2.299 -1.226 1.00 0.00 C ATOM 71 CG GLU A 5 -1.040 1.702 -2.635 1.00 0.00 C ATOM 72 CD GLU A 5 -1.174 0.181 -2.591 1.00 0.00 C ATOM 73 OE1 GLU A 5 -0.232 -0.536 -2.963 1.00 0.00 O ATOM 0 H GLU A 5 1.039 1.987 1.258 1.00 0.00 H new ATOM 0 HA GLU A 5 1.033 2.194 -1.441 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -1.673 1.655 -0.573 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -1.583 3.268 -1.253 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -1.844 2.124 -3.238 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -0.102 1.974 -3.120 1.00 0.00 H new ATOM 138 N THR A 8 -3.662 4.605 0.827 1.00 0.00 N ATOM 139 CA THR A 8 -4.385 3.379 1.119 1.00 0.00 C ATOM 140 C THR A 8 -3.527 2.443 1.975 1.00 0.00 C ATOM 141 O THR A 8 -2.462 2.833 2.450 1.00 0.00 O ATOM 142 CB THR A 8 -4.817 2.758 -0.212 1.00 0.00 C ATOM 143 OG1 THR A 8 -3.761 3.092 -1.109 1.00 0.00 O ATOM 144 CG2 THR A 8 -6.044 3.447 -0.808 1.00 0.00 C ATOM 0 HA THR A 8 -5.280 3.579 1.709 1.00 0.00 H new ATOM 0 HB THR A 8 -5.031 1.699 -0.066 1.00 0.00 H new ATOM 0 HG1 THR A 8 -3.531 4.039 -1.005 1.00 0.00 H new ATOM 0 HG21 THR A 8 -6.308 2.968 -1.751 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.880 3.366 -0.113 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.820 4.499 -0.986 1.00 0.00 H new ATOM 152 N PHE A 9 -4.027 1.228 2.147 1.00 0.00 N ATOM 153 CA PHE A 9 -3.320 0.236 2.940 1.00 0.00 C ATOM 154 C PHE A 9 -3.590 -1.177 2.415 1.00 0.00 C ATOM 155 O PHE A 9 -3.581 -2.139 3.181 1.00 0.00 O ATOM 156 CB PHE A 9 -3.851 0.345 4.371 1.00 0.00 C ATOM 157 CG PHE A 9 -2.759 0.535 5.425 1.00 0.00 C ATOM 158 CD1 PHE A 9 -1.698 1.345 5.168 1.00 0.00 C ATOM 159 CD2 PHE A 9 -2.849 -0.109 6.620 1.00 0.00 C ATOM 160 CE1 PHE A 9 -0.686 1.523 6.148 1.00 0.00 C ATOM 161 CE2 PHE A 9 -1.836 0.067 7.600 1.00 0.00 C ATOM 162 CZ PHE A 9 -0.777 0.878 7.343 1.00 0.00 C ATOM 0 H PHE A 9 -4.911 0.908 1.752 1.00 0.00 H new ATOM 0 HA PHE A 9 -2.246 0.416 2.890 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -4.546 1.183 4.427 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -4.418 -0.556 4.607 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -1.625 1.853 4.218 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -3.691 -0.754 6.824 1.00 0.00 H new ATOM 0 HE1 PHE A 9 0.155 2.170 5.945 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -1.908 -0.444 8.549 1.00 0.00 H new ATOM 0 HZ PHE A 9 -0.006 1.011 8.088 1.00 0.00 H new ATOM 197 N SER A 11 -2.605 -3.965 1.723 1.00 0.00 N ATOM 198 CA SER A 11 -1.450 -4.820 1.931 1.00 0.00 C ATOM 199 C SER A 11 -1.745 -6.233 1.422 1.00 0.00 C ATOM 200 O SER A 11 -2.894 -6.672 1.429 1.00 0.00 O ATOM 201 CB SER A 11 -1.052 -4.861 3.409 1.00 0.00 C ATOM 202 OG SER A 11 -1.097 -3.568 4.009 1.00 0.00 O ATOM 0 HA SER A 11 -0.613 -4.405 1.369 1.00 0.00 H new ATOM 0 HB2 SER A 11 -1.721 -5.534 3.946 1.00 0.00 H new ATOM 0 HB3 SER A 11 -0.046 -5.270 3.503 1.00 0.00 H new ATOM 0 HG SER A 11 -0.612 -3.585 4.860 1.00 0.00 H new ATOM 207 N CYS A 12 -0.687 -6.906 0.994 1.00 0.00 N ATOM 208 CA CYS A 12 -0.819 -8.261 0.484 1.00 0.00 C ATOM 209 C CYS A 12 -1.767 -9.032 1.404 1.00 0.00 C ATOM 210 O CYS A 12 -2.234 -10.114 1.054 1.00 0.00 O ATOM 211 CB CYS A 12 0.541 -8.952 0.356 1.00 0.00 C ATOM 212 SG CYS A 12 1.406 -9.241 1.942 1.00 0.00 S ATOM 0 H CYS A 12 0.265 -6.539 0.990 1.00 0.00 H new ATOM 0 HA CYS A 12 -1.236 -8.234 -0.523 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.401 -9.910 -0.145 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.181 -8.347 -0.286 1.00 0.00 H new