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 -36:sc= 0.766 USER MOD Single : A 11 SER OG : rot -37:sc= 0.439 USER MOD ----------------------------------------------------------------- ATOM 21 N CYS A 2 4.473 -7.013 0.882 1.00 0.00 N ATOM 22 CA CYS A 2 3.119 -6.498 0.991 1.00 0.00 C ATOM 23 C CYS A 2 3.162 -4.984 0.774 1.00 0.00 C ATOM 24 O CYS A 2 3.011 -4.510 -0.352 1.00 0.00 O ATOM 25 CB CYS A 2 2.481 -6.863 2.331 1.00 0.00 C ATOM 26 SG CYS A 2 1.698 -8.519 2.383 1.00 0.00 S ATOM 0 HA CYS A 2 2.491 -6.957 0.227 1.00 0.00 H new ATOM 0 HB2 CYS A 2 3.245 -6.813 3.107 1.00 0.00 H new ATOM 0 HB3 CYS A 2 1.729 -6.113 2.576 1.00 0.00 H new ATOM 30 N LYS A 3 3.369 -4.266 1.868 1.00 0.00 N ATOM 31 CA LYS A 3 3.433 -2.817 1.811 1.00 0.00 C ATOM 32 C LYS A 3 2.013 -2.249 1.749 1.00 0.00 C ATOM 33 O LYS A 3 1.120 -2.861 1.165 1.00 0.00 O ATOM 34 CB LYS A 3 4.326 -2.365 0.655 1.00 0.00 C ATOM 35 CG LYS A 3 5.461 -1.467 1.156 1.00 0.00 C ATOM 36 CD LYS A 3 6.632 -2.303 1.677 1.00 0.00 C ATOM 37 CE LYS A 3 7.753 -2.384 0.641 1.00 0.00 C ATOM 38 NZ LYS A 3 9.075 -2.414 1.307 1.00 0.00 N ATOM 0 H LYS A 3 3.495 -4.662 2.800 1.00 0.00 H new ATOM 0 HA LYS A 3 3.896 -2.421 2.715 1.00 0.00 H new ATOM 0 HB2 LYS A 3 4.743 -3.237 0.151 1.00 0.00 H new ATOM 0 HB3 LYS A 3 3.729 -1.826 -0.081 1.00 0.00 H new ATOM 0 HG2 LYS A 3 5.802 -0.821 0.347 1.00 0.00 H new ATOM 0 HG3 LYS A 3 5.092 -0.817 1.949 1.00 0.00 H new ATOM 0 HD2 LYS A 3 7.015 -1.864 2.598 1.00 0.00 H new ATOM 0 HD3 LYS A 3 6.286 -3.307 1.922 1.00 0.00 H new ATOM 0 HE2 LYS A 3 7.627 -3.278 0.030 1.00 0.00 H new ATOM 0 HE3 LYS A 3 7.697 -1.528 -0.031 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 9.825 -2.469 0.588 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 9.199 -1.549 1.871 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 9.131 -3.245 1.930 1.00 0.00 H new ATOM 47 N PHE A 4 1.849 -1.083 2.360 1.00 0.00 N ATOM 48 CA PHE A 4 0.553 -0.426 2.380 1.00 0.00 C ATOM 49 C PHE A 4 0.227 0.187 1.016 1.00 0.00 C ATOM 50 O PHE A 4 -0.409 -0.453 0.180 1.00 0.00 O ATOM 51 CB PHE A 4 0.636 0.690 3.422 1.00 0.00 C ATOM 52 CG PHE A 4 0.563 0.199 4.870 1.00 0.00 C ATOM 53 CD1 PHE A 4 -0.318 -0.780 5.212 1.00 0.00 C ATOM 54 CD2 PHE A 4 1.381 0.738 5.812 1.00 0.00 C ATOM 55 CE1 PHE A 4 -0.385 -1.237 6.554 1.00 0.00 C ATOM 56 CE2 PHE A 4 1.314 0.280 7.155 1.00 0.00 C ATOM 57 CZ PHE A 4 0.433 -0.697 7.497 1.00 0.00 C ATOM 0 H PHE A 4 2.591 -0.578 2.844 1.00 0.00 H new ATOM 0 HA PHE A 4 -0.228 -1.148 2.618 1.00 0.00 H new ATOM 0 HB2 PHE A 4 1.569 1.235 3.281 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -0.176 1.396 3.248 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -0.966 -1.209 4.462 1.00 0.00 H new ATOM 0 HD2 PHE A 4 2.081 1.514 5.540 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -1.085 -2.013 6.826 1.00 0.00 H new ATOM 0 HE2 PHE A 4 1.963 0.708 7.904 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.383 -1.045 8.518 1.00 0.00 H new ATOM 66 N GLU A 5 0.678 1.419 0.835 1.00 0.00 N ATOM 67 CA GLU A 5 0.444 2.125 -0.413 1.00 0.00 C ATOM 68 C GLU A 5 0.659 3.629 -0.221 1.00 0.00 C ATOM 69 O GLU A 5 1.016 4.074 0.869 1.00 0.00 O ATOM 70 CB GLU A 5 -0.961 1.839 -0.949 1.00 0.00 C ATOM 71 CG GLU A 5 -0.903 0.924 -2.173 1.00 0.00 C ATOM 72 CD GLU A 5 -1.249 1.695 -3.450 1.00 0.00 C ATOM 73 OE1 GLU A 5 -1.127 2.927 -3.482 1.00 0.00 O ATOM 0 H GLU A 5 1.204 1.947 1.532 1.00 0.00 H new ATOM 0 HA GLU A 5 1.161 1.765 -1.151 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -1.564 1.373 -0.170 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -1.451 2.776 -1.213 1.00 0.00 H new ATOM 0 HG2 GLU A 5 0.094 0.493 -2.263 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -1.598 0.094 -2.045 1.00 0.00 H new ATOM 138 N THR A 8 -3.669 4.459 0.610 1.00 0.00 N ATOM 139 CA THR A 8 -4.455 3.300 0.999 1.00 0.00 C ATOM 140 C THR A 8 -3.608 2.340 1.836 1.00 0.00 C ATOM 141 O THR A 8 -2.450 2.624 2.133 1.00 0.00 O ATOM 142 CB THR A 8 -5.020 2.663 -0.272 1.00 0.00 C ATOM 143 OG1 THR A 8 -3.979 2.825 -1.233 1.00 0.00 O ATOM 144 CG2 THR A 8 -6.191 3.456 -0.854 1.00 0.00 C ATOM 0 HA THR A 8 -5.293 3.585 1.636 1.00 0.00 H new ATOM 0 HB THR A 8 -5.344 1.645 -0.055 1.00 0.00 H new ATOM 0 HG1 THR A 8 -3.525 3.681 -1.083 1.00 0.00 H new ATOM 0 HG21 THR A 8 -6.554 2.961 -1.754 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.995 3.509 -0.120 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.860 4.464 -1.103 1.00 0.00 H new ATOM 152 N PHE A 9 -4.222 1.220 2.194 1.00 0.00 N ATOM 153 CA PHE A 9 -3.539 0.215 2.991 1.00 0.00 C ATOM 154 C PHE A 9 -3.829 -1.191 2.466 1.00 0.00 C ATOM 155 O PHE A 9 -3.868 -2.150 3.235 1.00 0.00 O ATOM 156 CB PHE A 9 -4.078 0.335 4.418 1.00 0.00 C ATOM 157 CG PHE A 9 -3.096 0.972 5.404 1.00 0.00 C ATOM 158 CD1 PHE A 9 -2.604 2.215 5.164 1.00 0.00 C ATOM 159 CD2 PHE A 9 -2.715 0.293 6.519 1.00 0.00 C ATOM 160 CE1 PHE A 9 -1.692 2.808 6.078 1.00 0.00 C ATOM 161 CE2 PHE A 9 -1.803 0.884 7.434 1.00 0.00 C ATOM 162 CZ PHE A 9 -1.311 2.130 7.194 1.00 0.00 C ATOM 0 H PHE A 9 -5.184 0.987 1.947 1.00 0.00 H new ATOM 0 HA PHE A 9 -2.462 0.374 2.948 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -4.994 0.926 4.401 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -4.346 -0.658 4.779 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -2.906 2.753 4.278 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -3.106 -0.696 6.709 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -1.301 3.797 5.887 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -1.500 0.345 8.319 1.00 0.00 H new ATOM 0 HZ PHE A 9 -0.618 2.580 7.889 1.00 0.00 H new ATOM 197 N SER A 11 -2.600 -3.707 1.756 1.00 0.00 N ATOM 198 CA SER A 11 -1.413 -4.527 1.933 1.00 0.00 C ATOM 199 C SER A 11 -1.728 -5.985 1.590 1.00 0.00 C ATOM 200 O SER A 11 -2.676 -6.561 2.121 1.00 0.00 O ATOM 201 CB SER A 11 -0.879 -4.422 3.364 1.00 0.00 C ATOM 202 OG SER A 11 -1.930 -4.360 4.323 1.00 0.00 O ATOM 0 HA SER A 11 -0.640 -4.160 1.258 1.00 0.00 H new ATOM 0 HB2 SER A 11 -0.244 -5.281 3.578 1.00 0.00 H new ATOM 0 HB3 SER A 11 -0.254 -3.533 3.453 1.00 0.00 H new ATOM 0 HG SER A 11 -2.672 -3.832 3.961 1.00 0.00 H new ATOM 207 N CYS A 12 -0.914 -6.540 0.706 1.00 0.00 N ATOM 208 CA CYS A 12 -1.093 -7.921 0.285 1.00 0.00 C ATOM 209 C CYS A 12 -2.368 -8.002 -0.558 1.00 0.00 C ATOM 210 O CYS A 12 -3.248 -8.818 -0.281 1.00 0.00 O ATOM 211 CB CYS A 12 -1.137 -8.874 1.480 1.00 0.00 C ATOM 212 SG CYS A 12 -0.205 -8.306 2.949 1.00 0.00 S ATOM 0 H CYS A 12 -0.128 -6.060 0.268 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.240 -8.236 -0.316 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.178 -9.029 1.765 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.744 -9.842 1.170 1.00 0.00 H new