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 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 2.922 4.532 3.608 1.00 0.00 N ATOM 11 CA CYS A 2 2.147 3.459 2.991 1.00 0.00 C ATOM 12 C CYS A 2 1.933 3.704 1.487 1.00 0.00 C ATOM 13 O CYS A 2 2.273 2.839 0.691 1.00 0.00 O ATOM 14 CB CYS A 2 0.836 3.275 3.773 1.00 0.00 C ATOM 15 SG CYS A 2 -0.283 1.925 3.293 1.00 0.00 S ATOM 0 HA CYS A 2 2.704 2.524 3.047 1.00 0.00 H new ATOM 0 HB2 CYS A 2 1.094 3.133 4.823 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.277 4.208 3.705 1.00 0.00 H new ATOM 20 N CYS A 3 1.463 4.887 1.073 1.00 0.00 N ATOM 21 CA CYS A 3 1.162 5.202 -0.328 1.00 0.00 C ATOM 22 C CYS A 3 2.300 4.889 -1.306 1.00 0.00 C ATOM 23 O CYS A 3 2.014 4.562 -2.461 1.00 0.00 O ATOM 24 CB CYS A 3 0.800 6.680 -0.486 1.00 0.00 C ATOM 25 SG CYS A 3 -0.937 7.106 -0.281 1.00 0.00 S ATOM 0 H CYS A 3 1.279 5.662 1.710 1.00 0.00 H new ATOM 0 HA CYS A 3 0.322 4.555 -0.580 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.380 7.253 0.238 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.117 7.005 -1.477 1.00 0.00 H new ATOM 0 HG CYS A 3 -1.091 8.387 -0.440 1.00 0.00 H new ATOM 30 N SER A 4 3.564 5.058 -0.908 1.00 0.00 N ATOM 31 CA SER A 4 4.716 4.777 -1.763 1.00 0.00 C ATOM 32 C SER A 4 5.436 3.486 -1.359 1.00 0.00 C ATOM 33 O SER A 4 6.285 3.018 -2.117 1.00 0.00 O ATOM 34 CB SER A 4 5.685 5.965 -1.758 1.00 0.00 C ATOM 35 OG SER A 4 5.027 7.196 -2.033 1.00 0.00 O ATOM 0 H SER A 4 3.816 5.395 0.021 1.00 0.00 H new ATOM 0 HA SER A 4 4.343 4.629 -2.776 1.00 0.00 H new ATOM 0 HB2 SER A 4 6.177 6.027 -0.787 1.00 0.00 H new ATOM 0 HB3 SER A 4 6.465 5.798 -2.500 1.00 0.00 H new ATOM 0 HG SER A 4 5.680 7.926 -2.018 1.00 0.00 H new ATOM 41 N ASP A 5 5.119 2.890 -0.206 1.00 0.00 N ATOM 42 CA ASP A 5 5.599 1.555 0.127 1.00 0.00 C ATOM 43 C ASP A 5 4.986 0.589 -0.880 1.00 0.00 C ATOM 44 O ASP A 5 3.762 0.538 -0.994 1.00 0.00 O ATOM 45 CB ASP A 5 5.206 1.126 1.540 1.00 0.00 C ATOM 46 CG ASP A 5 5.649 -0.318 1.771 1.00 0.00 C ATOM 47 OD1 ASP A 5 6.850 -0.517 2.056 1.00 0.00 O ATOM 48 OD2 ASP A 5 4.829 -1.249 1.632 1.00 0.00 O ATOM 0 H ASP A 5 4.531 3.316 0.510 1.00 0.00 H new ATOM 0 HA ASP A 5 6.688 1.553 0.088 1.00 0.00 H new ATOM 0 HB2 ASP A 5 5.671 1.783 2.275 1.00 0.00 H new ATOM 0 HB3 ASP A 5 4.128 1.213 1.672 1.00 0.00 H new ATOM 53 N PRO A 6 5.785 -0.173 -1.634 1.00 0.00 N ATOM 54 CA PRO A 6 5.264 -0.913 -2.770 1.00 0.00 C ATOM 55 C PRO A 6 4.276 -2.006 -2.361 1.00 0.00 C ATOM 56 O PRO A 6 3.434 -2.421 -3.165 1.00 0.00 O ATOM 57 CB PRO A 6 6.498 -1.456 -3.485 1.00 0.00 C ATOM 58 CG PRO A 6 7.570 -1.511 -2.398 1.00 0.00 C ATOM 59 CD PRO A 6 7.224 -0.318 -1.521 1.00 0.00 C ATOM 0 HA PRO A 6 4.673 -0.277 -3.429 1.00 0.00 H new ATOM 0 HB2 PRO A 6 6.310 -2.442 -3.909 1.00 0.00 H new ATOM 0 HB3 PRO A 6 6.799 -0.807 -4.308 1.00 0.00 H new ATOM 0 HG2 PRO A 6 7.533 -2.447 -1.840 1.00 0.00 H new ATOM 0 HG3 PRO A 6 8.574 -1.428 -2.815 1.00 0.00 H new ATOM 0 HD2 PRO A 6 7.523 -0.488 -0.487 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.739 0.582 -1.858 1.00 0.00 H new ATOM 67 N ARG A 7 4.330 -2.448 -1.105 1.00 0.00 N ATOM 68 CA ARG A 7 3.462 -3.466 -0.536 1.00 0.00 C ATOM 69 C ARG A 7 2.267 -2.862 0.211 1.00 0.00 C ATOM 70 O ARG A 7 1.409 -3.613 0.684 1.00 0.00 O ATOM 71 CB ARG A 7 4.340 -4.396 0.297 1.00 0.00 C ATOM 72 CG ARG A 7 3.776 -5.816 0.389 1.00 0.00 C ATOM 73 CD ARG A 7 4.799 -6.814 0.943 1.00 0.00 C ATOM 74 NE ARG A 7 5.196 -6.508 2.320 1.00 0.00 N ATOM 75 CZ ARG A 7 4.500 -6.734 3.438 1.00 0.00 C ATOM 76 NH1 ARG A 7 3.289 -7.289 3.400 1.00 0.00 N ATOM 77 NH2 ARG A 7 5.046 -6.393 4.596 1.00 0.00 N ATOM 0 H ARG A 7 5.008 -2.089 -0.433 1.00 0.00 H new ATOM 0 HA ARG A 7 2.984 -4.056 -1.317 1.00 0.00 H new ATOM 0 HB2 ARG A 7 5.338 -4.434 -0.139 1.00 0.00 H new ATOM 0 HB3 ARG A 7 4.446 -3.986 1.301 1.00 0.00 H new ATOM 0 HG2 ARG A 7 2.892 -5.813 1.027 1.00 0.00 H new ATOM 0 HG3 ARG A 7 3.453 -6.141 -0.600 1.00 0.00 H new ATOM 0 HD2 ARG A 7 4.378 -7.819 0.905 1.00 0.00 H new ATOM 0 HD3 ARG A 7 5.683 -6.814 0.305 1.00 0.00 H new ATOM 0 HE ARG A 7 6.110 -6.072 2.439 1.00 0.00 H new ATOM 0 HH11 ARG A 7 2.876 -7.550 2.505 1.00 0.00 H new ATOM 0 HH12 ARG A 7 2.775 -7.452 4.266 1.00 0.00 H new ATOM 0 HH21 ARG A 7 5.974 -5.970 4.617 1.00 0.00 H new ATOM 0 HH22 ARG A 7 4.538 -6.553 5.466 1.00 0.00 H new ATOM 91 N CYS A 8 2.179 -1.534 0.284 1.00 0.00 N ATOM 92 CA CYS A 8 1.133 -0.734 0.923 1.00 0.00 C ATOM 93 C CYS A 8 0.525 0.319 -0.003 1.00 0.00 C ATOM 94 O CYS A 8 -0.252 1.176 0.406 1.00 0.00 O ATOM 95 CB CYS A 8 1.699 -0.126 2.214 1.00 0.00 C ATOM 96 SG CYS A 8 0.610 0.114 3.634 1.00 0.00 S ATOM 0 H CYS A 8 2.895 -0.942 -0.136 1.00 0.00 H new ATOM 0 HA CYS A 8 0.298 -1.390 1.168 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.525 -0.759 2.539 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.123 0.845 1.959 1.00 0.00 H new ATOM 101 N ALA A 9 0.844 0.217 -1.281 1.00 0.00 N ATOM 102 CA ALA A 9 0.395 1.146 -2.309 1.00 0.00 C ATOM 103 C ALA A 9 -1.057 0.884 -2.712 1.00 0.00 C ATOM 104 O ALA A 9 -1.645 1.702 -3.424 1.00 0.00 O ATOM 105 CB ALA A 9 1.322 1.056 -3.523 1.00 0.00 C ATOM 0 H ALA A 9 1.436 -0.530 -1.644 1.00 0.00 H new ATOM 0 HA ALA A 9 0.436 2.156 -1.901 1.00 0.00 H new ATOM 0 HB1 ALA A 9 0.984 1.752 -4.291 1.00 0.00 H new ATOM 0 HB2 ALA A 9 2.339 1.311 -3.224 1.00 0.00 H new ATOM 0 HB3 ALA A 9 1.304 0.041 -3.920 1.00 0.00 H new ATOM 111 N TRP A 10 -1.645 -0.240 -2.294 1.00 0.00 N ATOM 112 CA TRP A 10 -3.061 -0.459 -2.357 1.00 0.00 C ATOM 113 C TRP A 10 -3.756 0.562 -1.455 1.00 0.00 C ATOM 114 O TRP A 10 -3.237 0.943 -0.402 1.00 0.00 O ATOM 115 CB TRP A 10 -3.310 -1.905 -1.932 1.00 0.00 C ATOM 116 CG TRP A 10 -3.239 -2.230 -0.468 1.00 0.00 C ATOM 117 CD1 TRP A 10 -2.144 -2.605 0.236 1.00 0.00 C ATOM 118 CD2 TRP A 10 -4.345 -2.250 0.480 1.00 0.00 C ATOM 119 NE1 TRP A 10 -2.497 -2.817 1.558 1.00 0.00 N ATOM 120 CE2 TRP A 10 -3.844 -2.611 1.763 1.00 0.00 C ATOM 121 CE3 TRP A 10 -5.734 -2.029 0.371 1.00 0.00 C ATOM 122 CZ2 TRP A 10 -4.677 -2.717 2.887 1.00 0.00 C ATOM 123 CZ3 TRP A 10 -6.579 -2.127 1.491 1.00 0.00 C ATOM 124 CH2 TRP A 10 -6.053 -2.467 2.749 1.00 0.00 C ATOM 0 H TRP A 10 -1.128 -1.025 -1.899 1.00 0.00 H new ATOM 0 HA TRP A 10 -3.467 -0.320 -3.359 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -4.298 -2.193 -2.291 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -2.586 -2.535 -2.450 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -1.150 -2.721 -0.171 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -1.841 -3.092 2.289 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -6.157 -1.780 -0.591 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -4.265 -2.988 3.848 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -7.637 -1.940 1.384 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -6.705 -2.536 3.608 1.00 0.00 H new