USER MOD reduce.3.24.130724 H: found=0, std=0, add=56, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 56 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 CYS SG : rot 180:sc= 0.00208 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 2.837 4.611 3.914 1.00 0.00 N ATOM 11 CA CYS A 2 2.159 3.445 3.363 1.00 0.00 C ATOM 12 C CYS A 2 2.089 3.612 1.844 1.00 0.00 C ATOM 13 O CYS A 2 2.816 2.916 1.143 1.00 0.00 O ATOM 14 CB CYS A 2 0.792 3.273 4.042 1.00 0.00 C ATOM 15 SG CYS A 2 -0.354 2.064 3.328 1.00 0.00 S ATOM 0 HA CYS A 2 2.703 2.522 3.563 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.966 2.997 5.082 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.296 4.243 4.048 1.00 0.00 H new ATOM 20 N CYS A 3 1.325 4.599 1.361 1.00 0.00 N ATOM 21 CA CYS A 3 0.859 4.760 -0.020 1.00 0.00 C ATOM 22 C CYS A 3 1.901 4.656 -1.142 1.00 0.00 C ATOM 23 O CYS A 3 1.515 4.558 -2.306 1.00 0.00 O ATOM 24 CB CYS A 3 0.181 6.129 -0.134 1.00 0.00 C ATOM 25 SG CYS A 3 -1.341 6.325 0.826 1.00 0.00 S ATOM 0 H CYS A 3 0.995 5.354 1.963 1.00 0.00 H new ATOM 0 HA CYS A 3 0.199 3.908 -0.182 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.890 6.894 0.182 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.045 6.317 -1.184 1.00 0.00 H new ATOM 0 HG CYS A 3 -1.815 7.522 0.648 1.00 0.00 H new ATOM 30 N SER A 4 3.198 4.718 -0.846 1.00 0.00 N ATOM 31 CA SER A 4 4.267 4.746 -1.837 1.00 0.00 C ATOM 32 C SER A 4 5.292 3.626 -1.619 1.00 0.00 C ATOM 33 O SER A 4 6.198 3.468 -2.439 1.00 0.00 O ATOM 34 CB SER A 4 4.915 6.136 -1.835 1.00 0.00 C ATOM 35 OG SER A 4 3.924 7.156 -1.738 1.00 0.00 O ATOM 0 H SER A 4 3.541 4.751 0.114 1.00 0.00 H new ATOM 0 HA SER A 4 3.839 4.558 -2.822 1.00 0.00 H new ATOM 0 HB2 SER A 4 5.610 6.217 -0.999 1.00 0.00 H new ATOM 0 HB3 SER A 4 5.496 6.273 -2.747 1.00 0.00 H new ATOM 0 HG SER A 4 4.358 8.035 -1.737 1.00 0.00 H new ATOM 41 N ASP A 5 5.176 2.836 -0.550 1.00 0.00 N ATOM 42 CA ASP A 5 5.921 1.589 -0.408 1.00 0.00 C ATOM 43 C ASP A 5 5.137 0.518 -1.168 1.00 0.00 C ATOM 44 O ASP A 5 3.919 0.476 -1.013 1.00 0.00 O ATOM 45 CB ASP A 5 6.024 1.208 1.069 1.00 0.00 C ATOM 46 CG ASP A 5 6.721 -0.142 1.202 1.00 0.00 C ATOM 47 OD1 ASP A 5 7.974 -0.156 1.137 1.00 0.00 O ATOM 48 OD2 ASP A 5 6.036 -1.180 1.348 1.00 0.00 O ATOM 0 H ASP A 5 4.564 3.044 0.239 1.00 0.00 H new ATOM 0 HA ASP A 5 6.932 1.690 -0.802 1.00 0.00 H new ATOM 0 HB2 ASP A 5 6.580 1.971 1.614 1.00 0.00 H new ATOM 0 HB3 ASP A 5 5.030 1.160 1.513 1.00 0.00 H new ATOM 53 N PRO A 6 5.745 -0.353 -1.989 1.00 0.00 N ATOM 54 CA PRO A 6 4.981 -1.155 -2.938 1.00 0.00 C ATOM 55 C PRO A 6 4.069 -2.198 -2.288 1.00 0.00 C ATOM 56 O PRO A 6 3.161 -2.704 -2.953 1.00 0.00 O ATOM 57 CB PRO A 6 6.016 -1.797 -3.860 1.00 0.00 C ATOM 58 CG PRO A 6 7.269 -1.861 -2.995 1.00 0.00 C ATOM 59 CD PRO A 6 7.167 -0.583 -2.168 1.00 0.00 C ATOM 0 HA PRO A 6 4.283 -0.519 -3.482 1.00 0.00 H new ATOM 0 HB2 PRO A 6 5.703 -2.788 -4.187 1.00 0.00 H new ATOM 0 HB3 PRO A 6 6.178 -1.201 -4.758 1.00 0.00 H new ATOM 0 HG2 PRO A 6 7.282 -2.751 -2.366 1.00 0.00 H new ATOM 0 HG3 PRO A 6 8.177 -1.883 -3.598 1.00 0.00 H new ATOM 0 HD2 PRO A 6 7.671 -0.695 -1.208 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.639 0.255 -2.680 1.00 0.00 H new ATOM 67 N ARG A 7 4.257 -2.506 -1.002 1.00 0.00 N ATOM 68 CA ARG A 7 3.401 -3.419 -0.253 1.00 0.00 C ATOM 69 C ARG A 7 2.287 -2.693 0.502 1.00 0.00 C ATOM 70 O ARG A 7 1.458 -3.334 1.145 1.00 0.00 O ATOM 71 CB ARG A 7 4.286 -4.266 0.650 1.00 0.00 C ATOM 72 CG ARG A 7 3.629 -5.604 1.013 1.00 0.00 C ATOM 73 CD ARG A 7 4.643 -6.694 1.370 1.00 0.00 C ATOM 74 NE ARG A 7 5.468 -6.376 2.544 1.00 0.00 N ATOM 75 CZ ARG A 7 6.534 -7.075 2.950 1.00 0.00 C ATOM 76 NH1 ARG A 7 6.941 -8.124 2.242 1.00 0.00 N ATOM 77 NH2 ARG A 7 7.197 -6.738 4.048 1.00 0.00 N ATOM 0 H ARG A 7 5.021 -2.120 -0.447 1.00 0.00 H new ATOM 0 HA ARG A 7 2.871 -4.075 -0.944 1.00 0.00 H new ATOM 0 HB2 ARG A 7 5.237 -4.453 0.152 1.00 0.00 H new ATOM 0 HB3 ARG A 7 4.507 -3.712 1.562 1.00 0.00 H new ATOM 0 HG2 ARG A 7 2.954 -5.454 1.856 1.00 0.00 H new ATOM 0 HG3 ARG A 7 3.021 -5.943 0.174 1.00 0.00 H new ATOM 0 HD2 ARG A 7 4.110 -7.627 1.554 1.00 0.00 H new ATOM 0 HD3 ARG A 7 5.296 -6.864 0.514 1.00 0.00 H new ATOM 0 HE ARG A 7 5.207 -5.557 3.093 1.00 0.00 H new ATOM 0 HH11 ARG A 7 6.441 -8.392 1.394 1.00 0.00 H new ATOM 0 HH12 ARG A 7 7.753 -8.661 2.547 1.00 0.00 H new ATOM 0 HH21 ARG A 7 6.896 -5.934 4.599 1.00 0.00 H new ATOM 0 HH22 ARG A 7 8.008 -7.283 4.342 1.00 0.00 H new ATOM 91 N CYS A 8 2.256 -1.367 0.433 1.00 0.00 N ATOM 92 CA CYS A 8 1.230 -0.506 1.011 1.00 0.00 C ATOM 93 C CYS A 8 0.803 0.590 0.028 1.00 0.00 C ATOM 94 O CYS A 8 0.265 1.618 0.419 1.00 0.00 O ATOM 95 CB CYS A 8 1.727 -0.006 2.373 1.00 0.00 C ATOM 96 SG CYS A 8 0.486 0.244 3.673 1.00 0.00 S ATOM 0 H CYS A 8 2.981 -0.837 -0.051 1.00 0.00 H new ATOM 0 HA CYS A 8 0.310 -1.060 1.195 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.465 -0.717 2.744 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.246 0.940 2.216 1.00 0.00 H new ATOM 101 N ALA A 9 1.038 0.366 -1.263 1.00 0.00 N ATOM 102 CA ALA A 9 0.631 1.271 -2.329 1.00 0.00 C ATOM 103 C ALA A 9 -0.802 1.005 -2.768 1.00 0.00 C ATOM 104 O ALA A 9 -1.377 1.808 -3.505 1.00 0.00 O ATOM 105 CB ALA A 9 1.576 1.136 -3.522 1.00 0.00 C ATOM 0 H ALA A 9 1.525 -0.464 -1.601 1.00 0.00 H new ATOM 0 HA ALA A 9 0.681 2.288 -1.941 1.00 0.00 H new ATOM 0 HB1 ALA A 9 1.263 1.817 -4.313 1.00 0.00 H new ATOM 0 HB2 ALA A 9 2.591 1.383 -3.212 1.00 0.00 H new ATOM 0 HB3 ALA A 9 1.549 0.112 -3.893 1.00 0.00 H new ATOM 111 N TRP A 10 -1.385 -0.124 -2.360 1.00 0.00 N ATOM 112 CA TRP A 10 -2.808 -0.321 -2.377 1.00 0.00 C ATOM 113 C TRP A 10 -3.466 0.806 -1.571 1.00 0.00 C ATOM 114 O TRP A 10 -2.800 1.503 -0.804 1.00 0.00 O ATOM 115 CB TRP A 10 -3.064 -1.725 -1.811 1.00 0.00 C ATOM 116 CG TRP A 10 -3.014 -1.861 -0.323 1.00 0.00 C ATOM 117 CD1 TRP A 10 -1.927 -2.186 0.408 1.00 0.00 C ATOM 118 CD2 TRP A 10 -4.101 -1.690 0.635 1.00 0.00 C ATOM 119 NE1 TRP A 10 -2.246 -2.137 1.751 1.00 0.00 N ATOM 120 CE2 TRP A 10 -3.576 -1.840 1.950 1.00 0.00 C ATOM 121 CE3 TRP A 10 -5.487 -1.451 0.520 1.00 0.00 C ATOM 122 CZ2 TRP A 10 -4.377 -1.712 3.095 1.00 0.00 C ATOM 123 CZ3 TRP A 10 -6.304 -1.329 1.661 1.00 0.00 C ATOM 124 CH2 TRP A 10 -5.749 -1.450 2.947 1.00 0.00 C ATOM 0 H TRP A 10 -0.863 -0.927 -2.007 1.00 0.00 H new ATOM 0 HA TRP A 10 -3.243 -0.274 -3.375 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -4.045 -2.057 -2.152 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -2.330 -2.406 -2.241 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -0.959 -2.444 0.006 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -1.578 -2.301 2.504 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -5.930 -1.360 -0.461 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -3.943 -1.814 4.079 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -7.362 -1.142 1.547 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -6.376 -1.342 3.819 1.00 0.00 H new