USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 62 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 1 ALA N :NH3+ -112:sc= 0.026 (180deg=0) USER MOD Single : A 6 SER OG : rot -118:sc= -0.305 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 3.892 3.251 -0.914 1.00 0.00 N ATOM 2 CA ALA A 1 3.588 3.274 0.540 1.00 0.00 C ATOM 3 C ALA A 1 2.373 2.411 0.860 1.00 0.00 C ATOM 4 O ALA A 1 1.472 2.261 0.036 1.00 0.00 O ATOM 5 CB ALA A 1 3.354 4.703 1.007 1.00 0.00 C ATOM 0 H1 ALA A 1 4.791 2.752 -1.073 1.00 0.00 H new ATOM 0 H2 ALA A 1 3.129 2.759 -1.421 1.00 0.00 H new ATOM 0 H3 ALA A 1 3.970 4.226 -1.268 1.00 0.00 H new ATOM 0 HA ALA A 1 4.446 2.863 1.071 1.00 0.00 H new ATOM 0 HB1 ALA A 1 3.132 4.705 2.074 1.00 0.00 H new ATOM 0 HB2 ALA A 1 4.248 5.298 0.821 1.00 0.00 H new ATOM 0 HB3 ALA A 1 2.513 5.131 0.461 1.00 0.00 H new ATOM 13 N CYS A 2 2.363 1.836 2.060 1.00 0.00 N ATOM 14 CA CYS A 2 1.274 0.980 2.502 1.00 0.00 C ATOM 15 C CYS A 2 -0.087 1.577 2.150 1.00 0.00 C ATOM 16 O CYS A 2 -0.569 2.488 2.823 1.00 0.00 O ATOM 17 CB CYS A 2 1.355 0.732 4.013 1.00 0.00 C ATOM 18 SG CYS A 2 2.727 1.564 4.889 1.00 0.00 S ATOM 0 H CYS A 2 3.107 1.952 2.748 1.00 0.00 H new ATOM 0 HA CYS A 2 1.378 0.030 1.978 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.416 1.051 4.464 1.00 0.00 H new ATOM 0 HB3 CYS A 2 1.441 -0.342 4.181 1.00 0.00 H new ATOM 23 N LEU A 3 -0.697 1.059 1.089 1.00 0.00 N ATOM 24 CA LEU A 3 -2.002 1.544 0.644 1.00 0.00 C ATOM 25 C LEU A 3 -3.027 0.411 0.570 1.00 0.00 C ATOM 26 O LEU A 3 -2.666 -0.764 0.531 1.00 0.00 O ATOM 27 CB LEU A 3 -1.875 2.225 -0.718 1.00 0.00 C ATOM 28 CG LEU A 3 -1.188 3.588 -0.689 1.00 0.00 C ATOM 29 CD1 LEU A 3 -0.703 3.973 -2.077 1.00 0.00 C ATOM 30 CD2 LEU A 3 -2.132 4.642 -0.134 1.00 0.00 C ATOM 0 H LEU A 3 -0.311 0.305 0.521 1.00 0.00 H new ATOM 0 HA LEU A 3 -2.355 2.268 1.378 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -1.320 1.568 -1.387 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -2.871 2.345 -1.143 1.00 0.00 H new ATOM 0 HG LEU A 3 -0.319 3.526 -0.034 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -0.216 4.947 -2.035 1.00 0.00 H new ATOM 0 HD12 LEU A 3 0.008 3.228 -2.434 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -1.552 4.021 -2.759 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -1.629 5.609 -0.119 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -3.019 4.704 -0.764 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -2.426 4.370 0.880 1.00 0.00 H new ATOM 42 N PRO A 4 -4.329 0.754 0.549 1.00 0.00 N ATOM 43 CA PRO A 4 -5.412 -0.237 0.482 1.00 0.00 C ATOM 44 C PRO A 4 -5.273 -1.173 -0.714 1.00 0.00 C ATOM 45 O PRO A 4 -5.100 -2.381 -0.553 1.00 0.00 O ATOM 46 CB PRO A 4 -6.674 0.620 0.342 1.00 0.00 C ATOM 47 CG PRO A 4 -6.301 1.941 0.918 1.00 0.00 C ATOM 48 CD PRO A 4 -4.849 2.134 0.589 1.00 0.00 C ATOM 0 HA PRO A 4 -5.417 -0.889 1.355 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -6.975 0.714 -0.701 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -7.514 0.178 0.877 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -6.908 2.739 0.491 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -6.464 1.958 1.996 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -4.716 2.643 -0.366 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -4.341 2.735 1.344 1.00 0.00 H new ATOM 56 N TRP A 5 -5.344 -0.605 -1.913 1.00 0.00 N ATOM 57 CA TRP A 5 -5.220 -1.391 -3.140 1.00 0.00 C ATOM 58 C TRP A 5 -3.756 -1.722 -3.431 1.00 0.00 C ATOM 59 O TRP A 5 -3.449 -2.423 -4.395 1.00 0.00 O ATOM 60 CB TRP A 5 -5.842 -0.657 -4.340 1.00 0.00 C ATOM 61 CG TRP A 5 -6.048 0.814 -4.125 1.00 0.00 C ATOM 62 CD1 TRP A 5 -7.240 1.459 -3.968 1.00 0.00 C ATOM 63 CD2 TRP A 5 -5.033 1.819 -4.041 1.00 0.00 C ATOM 64 NE1 TRP A 5 -7.029 2.805 -3.795 1.00 0.00 N ATOM 65 CE2 TRP A 5 -5.682 3.051 -3.836 1.00 0.00 C ATOM 66 CE3 TRP A 5 -3.639 1.797 -4.120 1.00 0.00 C ATOM 67 CZ2 TRP A 5 -4.983 4.249 -3.709 1.00 0.00 C ATOM 68 CZ3 TRP A 5 -2.946 2.986 -3.994 1.00 0.00 C ATOM 69 CH2 TRP A 5 -3.619 4.198 -3.791 1.00 0.00 C ATOM 0 H TRP A 5 -5.486 0.394 -2.064 1.00 0.00 H new ATOM 0 HA TRP A 5 -5.766 -2.322 -2.987 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -5.201 -0.799 -5.210 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -6.803 -1.116 -4.574 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -8.208 0.981 -3.978 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -7.756 3.507 -3.658 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -3.112 0.867 -4.277 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -5.500 5.184 -3.551 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -1.868 2.981 -4.053 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -3.049 5.110 -3.697 1.00 0.00 H new ATOM 80 N SER A 6 -2.858 -1.220 -2.587 1.00 0.00 N ATOM 81 CA SER A 6 -1.432 -1.467 -2.744 1.00 0.00 C ATOM 82 C SER A 6 -0.722 -1.256 -1.413 1.00 0.00 C ATOM 83 O SER A 6 -0.079 -0.230 -1.198 1.00 0.00 O ATOM 84 CB SER A 6 -0.842 -0.542 -3.810 1.00 0.00 C ATOM 85 OG SER A 6 -1.003 0.819 -3.452 1.00 0.00 O ATOM 0 H SER A 6 -3.097 -0.637 -1.785 1.00 0.00 H new ATOM 0 HA SER A 6 -1.288 -2.498 -3.066 1.00 0.00 H new ATOM 0 HB2 SER A 6 0.217 -0.763 -3.942 1.00 0.00 H new ATOM 0 HB3 SER A 6 -1.328 -0.729 -4.767 1.00 0.00 H new ATOM 0 HG SER A 6 -1.563 1.269 -4.119 1.00 0.00 H new ATOM 91 N ASP A 7 -0.862 -2.230 -0.518 1.00 0.00 N ATOM 92 CA ASP A 7 -0.252 -2.155 0.804 1.00 0.00 C ATOM 93 C ASP A 7 1.269 -1.968 0.703 1.00 0.00 C ATOM 94 O ASP A 7 1.732 -0.999 0.101 1.00 0.00 O ATOM 95 CB ASP A 7 -0.614 -3.405 1.616 1.00 0.00 C ATOM 96 CG ASP A 7 -0.356 -3.227 3.100 1.00 0.00 C ATOM 97 OD1 ASP A 7 0.815 -3.347 3.518 1.00 0.00 O ATOM 98 OD2 ASP A 7 -1.326 -2.968 3.844 1.00 0.00 O ATOM 0 H ASP A 7 -1.395 -3.083 -0.686 1.00 0.00 H new ATOM 0 HA ASP A 7 -0.646 -1.282 1.324 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -1.666 -3.644 1.459 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -0.036 -4.253 1.249 1.00 0.00 H new ATOM 103 N GLY A 8 2.047 -2.877 1.296 1.00 0.00 N ATOM 104 CA GLY A 8 3.492 -2.755 1.249 1.00 0.00 C ATOM 105 C GLY A 8 4.105 -2.652 2.635 1.00 0.00 C ATOM 106 O GLY A 8 3.430 -2.900 3.633 1.00 0.00 O ATOM 0 H GLY A 8 1.701 -3.690 1.805 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.911 -3.618 0.732 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.762 -1.873 0.668 1.00 0.00 H new ATOM 110 N PRO A 9 5.395 -2.287 2.729 1.00 0.00 N ATOM 111 CA PRO A 9 6.088 -2.160 4.014 1.00 0.00 C ATOM 112 C PRO A 9 5.719 -0.878 4.758 1.00 0.00 C ATOM 113 O PRO A 9 5.839 0.222 4.218 1.00 0.00 O ATOM 114 CB PRO A 9 7.561 -2.135 3.609 1.00 0.00 C ATOM 115 CG PRO A 9 7.563 -1.535 2.245 1.00 0.00 C ATOM 116 CD PRO A 9 6.281 -1.977 1.590 1.00 0.00 C ATOM 0 HA PRO A 9 5.826 -2.966 4.700 1.00 0.00 H new ATOM 0 HB2 PRO A 9 8.154 -1.541 4.305 1.00 0.00 H new ATOM 0 HB3 PRO A 9 7.988 -3.138 3.602 1.00 0.00 H new ATOM 0 HG2 PRO A 9 7.618 -0.448 2.298 1.00 0.00 H new ATOM 0 HG3 PRO A 9 8.428 -1.871 1.673 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.863 -1.193 0.959 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.436 -2.849 0.954 1.00 0.00 H new ATOM 124 N CYS A 10 5.274 -1.031 6.003 1.00 0.00 N ATOM 125 CA CYS A 10 4.892 0.110 6.830 1.00 0.00 C ATOM 126 C CYS A 10 5.858 0.277 7.999 1.00 0.00 C ATOM 127 O CYS A 10 6.164 -0.736 8.662 1.00 0.00 O ATOM 128 CB CYS A 10 3.462 -0.064 7.353 1.00 0.00 C ATOM 129 SG CYS A 10 2.309 1.257 6.851 1.00 0.00 S ATOM 130 OXT CYS A 10 6.301 1.419 8.242 1.00 0.00 O ATOM 0 H CYS A 10 5.169 -1.936 6.462 1.00 0.00 H new ATOM 0 HA CYS A 10 4.936 1.007 6.212 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.074 -1.020 7.003 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.490 -0.111 8.442 1.00 0.00 H new TER 135 CYS A 10