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 -43:sc= -1 USER MOD Single : A 11 SER OG : rot 112:sc= -0.323! USER MOD ----------------------------------------------------------------- ATOM 21 N CYS A 2 4.208 -6.551 1.424 1.00 0.00 N ATOM 22 CA CYS A 2 2.796 -6.227 1.316 1.00 0.00 C ATOM 23 C CYS A 2 2.665 -4.872 0.616 1.00 0.00 C ATOM 24 O CYS A 2 1.724 -4.652 -0.145 1.00 0.00 O ATOM 25 CB CYS A 2 2.109 -6.231 2.682 1.00 0.00 C ATOM 26 SG CYS A 2 1.589 -7.883 3.275 1.00 0.00 S ATOM 0 HA CYS A 2 2.290 -6.991 0.725 1.00 0.00 H new ATOM 0 HB2 CYS A 2 2.787 -5.794 3.415 1.00 0.00 H new ATOM 0 HB3 CYS A 2 1.232 -5.585 2.634 1.00 0.00 H new ATOM 30 N LYS A 3 3.624 -4.003 0.896 1.00 0.00 N ATOM 31 CA LYS A 3 3.628 -2.676 0.304 1.00 0.00 C ATOM 32 C LYS A 3 2.210 -2.102 0.338 1.00 0.00 C ATOM 33 O LYS A 3 1.428 -2.312 -0.589 1.00 0.00 O ATOM 34 CB LYS A 3 4.241 -2.718 -1.097 1.00 0.00 C ATOM 35 CG LYS A 3 3.595 -3.816 -1.946 1.00 0.00 C ATOM 36 CD LYS A 3 4.131 -3.788 -3.380 1.00 0.00 C ATOM 37 CE LYS A 3 4.998 -5.015 -3.664 1.00 0.00 C ATOM 38 NZ LYS A 3 5.245 -5.149 -5.117 1.00 0.00 N ATOM 0 H LYS A 3 4.404 -4.192 1.525 1.00 0.00 H new ATOM 0 HA LYS A 3 4.258 -2.002 0.884 1.00 0.00 H new ATOM 0 HB2 LYS A 3 4.110 -1.752 -1.584 1.00 0.00 H new ATOM 0 HB3 LYS A 3 5.314 -2.894 -1.023 1.00 0.00 H new ATOM 0 HG2 LYS A 3 3.793 -4.790 -1.499 1.00 0.00 H new ATOM 0 HG3 LYS A 3 2.513 -3.684 -1.956 1.00 0.00 H new ATOM 0 HD2 LYS A 3 3.298 -3.756 -4.083 1.00 0.00 H new ATOM 0 HD3 LYS A 3 4.715 -2.881 -3.536 1.00 0.00 H new ATOM 0 HE2 LYS A 3 5.947 -4.928 -3.134 1.00 0.00 H new ATOM 0 HE3 LYS A 3 4.504 -5.911 -3.289 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 5.835 -5.987 -5.293 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 4.338 -5.253 -5.615 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 5.736 -4.301 -5.465 1.00 0.00 H new ATOM 47 N PHE A 4 1.921 -1.389 1.417 1.00 0.00 N ATOM 48 CA PHE A 4 0.610 -0.783 1.583 1.00 0.00 C ATOM 49 C PHE A 4 0.285 0.153 0.418 1.00 0.00 C ATOM 50 O PHE A 4 -0.342 -0.259 -0.558 1.00 0.00 O ATOM 51 CB PHE A 4 0.656 0.031 2.878 1.00 0.00 C ATOM 52 CG PHE A 4 0.543 -0.811 4.149 1.00 0.00 C ATOM 53 CD1 PHE A 4 -0.570 -1.562 4.371 1.00 0.00 C ATOM 54 CD2 PHE A 4 1.556 -0.814 5.057 1.00 0.00 C ATOM 55 CE1 PHE A 4 -0.673 -2.346 5.550 1.00 0.00 C ATOM 56 CE2 PHE A 4 1.452 -1.597 6.236 1.00 0.00 C ATOM 57 CZ PHE A 4 0.339 -2.347 6.458 1.00 0.00 C ATOM 0 H PHE A 4 2.571 -1.217 2.184 1.00 0.00 H new ATOM 0 HA PHE A 4 -0.156 -1.558 1.615 1.00 0.00 H new ATOM 0 HB2 PHE A 4 1.590 0.592 2.909 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -0.154 0.760 2.865 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -1.375 -1.562 3.651 1.00 0.00 H new ATOM 0 HD2 PHE A 4 2.440 -0.220 4.880 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -1.556 -2.942 5.726 1.00 0.00 H new ATOM 0 HE2 PHE A 4 2.256 -1.597 6.957 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.259 -2.943 7.355 1.00 0.00 H new ATOM 66 N GLU A 5 0.729 1.395 0.556 1.00 0.00 N ATOM 67 CA GLU A 5 0.493 2.392 -0.474 1.00 0.00 C ATOM 68 C GLU A 5 0.731 3.797 0.083 1.00 0.00 C ATOM 69 O GLU A 5 0.999 3.959 1.274 1.00 0.00 O ATOM 70 CB GLU A 5 -0.919 2.261 -1.052 1.00 0.00 C ATOM 71 CG GLU A 5 -0.878 1.723 -2.483 1.00 0.00 C ATOM 72 CD GLU A 5 -1.399 0.286 -2.544 1.00 0.00 C ATOM 73 OE1 GLU A 5 -0.696 -0.607 -3.039 1.00 0.00 O ATOM 0 H GLU A 5 1.250 1.732 1.365 1.00 0.00 H new ATOM 0 HA GLU A 5 1.199 2.221 -1.287 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -1.512 1.594 -0.426 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -1.413 3.233 -1.039 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -1.480 2.359 -3.132 1.00 0.00 H new ATOM 0 HG3 GLU A 5 0.144 1.759 -2.860 1.00 0.00 H new ATOM 138 N THR A 8 -3.425 4.394 0.569 1.00 0.00 N ATOM 139 CA THR A 8 -4.105 3.129 0.790 1.00 0.00 C ATOM 140 C THR A 8 -3.201 2.166 1.563 1.00 0.00 C ATOM 141 O THR A 8 -1.993 2.378 1.649 1.00 0.00 O ATOM 142 CB THR A 8 -4.548 2.586 -0.570 1.00 0.00 C ATOM 143 OG1 THR A 8 -3.557 3.063 -1.474 1.00 0.00 O ATOM 144 CG2 THR A 8 -5.845 3.233 -1.064 1.00 0.00 C ATOM 0 HA THR A 8 -4.993 3.260 1.409 1.00 0.00 H new ATOM 0 HB THR A 8 -4.683 1.506 -0.503 1.00 0.00 H new ATOM 0 HG1 THR A 8 -3.349 3.998 -1.268 1.00 0.00 H new ATOM 0 HG21 THR A 8 -6.115 2.813 -2.033 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.644 3.039 -0.348 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.700 4.309 -1.163 1.00 0.00 H new ATOM 152 N PHE A 9 -3.822 1.129 2.106 1.00 0.00 N ATOM 153 CA PHE A 9 -3.089 0.133 2.869 1.00 0.00 C ATOM 154 C PHE A 9 -3.618 -1.274 2.584 1.00 0.00 C ATOM 155 O PHE A 9 -3.585 -2.142 3.455 1.00 0.00 O ATOM 156 CB PHE A 9 -3.303 0.456 4.349 1.00 0.00 C ATOM 157 CG PHE A 9 -2.018 0.796 5.104 1.00 0.00 C ATOM 158 CD1 PHE A 9 -1.225 1.813 4.674 1.00 0.00 C ATOM 159 CD2 PHE A 9 -1.668 0.081 6.205 1.00 0.00 C ATOM 160 CE1 PHE A 9 -0.031 2.129 5.376 1.00 0.00 C ATOM 161 CE2 PHE A 9 -0.474 0.397 6.908 1.00 0.00 C ATOM 162 CZ PHE A 9 0.319 1.413 6.476 1.00 0.00 C ATOM 0 H PHE A 9 -4.825 0.957 2.033 1.00 0.00 H new ATOM 0 HA PHE A 9 -2.034 0.158 2.596 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -3.993 1.296 4.431 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -3.780 -0.397 4.831 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -1.503 2.381 3.798 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -2.297 -0.728 6.546 1.00 0.00 H new ATOM 0 HE1 PHE A 9 0.598 2.938 5.035 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -0.197 -0.170 7.785 1.00 0.00 H new ATOM 0 HZ PHE A 9 1.228 1.651 7.008 1.00 0.00 H new ATOM 197 N SER A 11 -2.445 -3.763 0.922 1.00 0.00 N ATOM 198 CA SER A 11 -1.434 -4.749 1.264 1.00 0.00 C ATOM 199 C SER A 11 -1.922 -6.149 0.890 1.00 0.00 C ATOM 200 O SER A 11 -2.986 -6.302 0.291 1.00 0.00 O ATOM 201 CB SER A 11 -1.089 -4.687 2.753 1.00 0.00 C ATOM 202 OG SER A 11 -0.102 -3.698 3.032 1.00 0.00 O ATOM 0 HA SER A 11 -0.530 -4.524 0.699 1.00 0.00 H new ATOM 0 HB2 SER A 11 -1.991 -4.470 3.325 1.00 0.00 H new ATOM 0 HB3 SER A 11 -0.729 -5.662 3.082 1.00 0.00 H new ATOM 0 HG SER A 11 -0.504 -2.972 3.554 1.00 0.00 H new ATOM 207 N CYS A 12 -1.120 -7.139 1.258 1.00 0.00 N ATOM 208 CA CYS A 12 -1.456 -8.522 0.968 1.00 0.00 C ATOM 209 C CYS A 12 -2.945 -8.725 1.257 1.00 0.00 C ATOM 210 O CYS A 12 -3.408 -8.463 2.366 1.00 0.00 O ATOM 211 CB CYS A 12 -0.584 -9.495 1.763 1.00 0.00 C ATOM 212 SG CYS A 12 1.202 -9.095 1.768 1.00 0.00 S ATOM 0 H CYS A 12 -0.238 -7.010 1.754 1.00 0.00 H new ATOM 0 HA CYS A 12 -1.258 -8.734 -0.083 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.939 -9.521 2.793 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.717 -10.497 1.355 1.00 0.00 H new