USER MOD reduce.3.24.130724 H: found=0, std=0, add=78, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 79 hydrogens (2 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot -67:sc= 1.25 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.941 -0.030 1.247 1.00 0.00 N ATOM 2 CA GLY A 1 1.307 -0.041 -0.159 1.00 0.00 C ATOM 3 C GLY A 1 1.878 1.311 -0.588 1.00 0.00 C ATOM 4 O GLY A 1 1.178 2.121 -1.194 1.00 0.00 O ATOM 0 H1 GLY A 1 0.556 -0.959 1.513 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.782 0.174 1.823 1.00 0.00 H new ATOM 0 H3 GLY A 1 0.222 0.703 1.413 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.043 -0.824 -0.341 1.00 0.00 H new ATOM 0 HA3 GLY A 1 0.432 -0.279 -0.764 1.00 0.00 H new ATOM 9 N CYS A 2 3.145 1.515 -0.257 1.00 0.00 N ATOM 10 CA CYS A 2 3.819 2.755 -0.601 1.00 0.00 C ATOM 11 C CYS A 2 4.255 2.675 -2.065 1.00 0.00 C ATOM 12 O CYS A 2 4.199 3.669 -2.788 1.00 0.00 O ATOM 13 CB CYS A 2 5.000 3.034 0.331 1.00 0.00 C ATOM 14 SG CYS A 2 5.629 4.752 0.279 1.00 0.00 S ATOM 0 H CYS A 2 3.723 0.841 0.246 1.00 0.00 H new ATOM 0 HA CYS A 2 3.133 3.592 -0.472 1.00 0.00 H new ATOM 0 HB2 CYS A 2 4.701 2.802 1.353 1.00 0.00 H new ATOM 0 HB3 CYS A 2 5.814 2.356 0.076 1.00 0.00 H new ATOM 19 N CYS A 3 4.678 1.484 -2.459 1.00 0.00 N ATOM 20 CA CYS A 3 5.123 1.262 -3.825 1.00 0.00 C ATOM 21 C CYS A 3 3.899 1.304 -4.742 1.00 0.00 C ATOM 22 O CYS A 3 4.031 1.241 -5.963 1.00 0.00 O ATOM 23 CB CYS A 3 5.893 -0.054 -3.962 1.00 0.00 C ATOM 24 SG CYS A 3 6.800 -0.251 -5.539 1.00 0.00 S ATOM 0 H CYS A 3 4.722 0.662 -1.857 1.00 0.00 H new ATOM 0 HA CYS A 3 5.820 2.048 -4.115 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.603 -0.131 -3.139 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.192 -0.882 -3.856 1.00 0.00 H new ATOM 29 N SER A 4 2.736 1.412 -4.118 1.00 0.00 N ATOM 30 CA SER A 4 1.489 1.464 -4.862 1.00 0.00 C ATOM 31 C SER A 4 1.268 2.872 -5.417 1.00 0.00 C ATOM 32 O SER A 4 0.766 3.035 -6.528 1.00 0.00 O ATOM 33 CB SER A 4 0.306 1.047 -3.986 1.00 0.00 C ATOM 34 OG SER A 4 -0.259 2.154 -3.290 1.00 0.00 O ATOM 0 H SER A 4 2.631 1.465 -3.105 1.00 0.00 H new ATOM 0 HA SER A 4 1.557 0.760 -5.692 1.00 0.00 H new ATOM 0 HB2 SER A 4 -0.459 0.581 -4.607 1.00 0.00 H new ATOM 0 HB3 SER A 4 0.634 0.296 -3.267 1.00 0.00 H new ATOM 0 HG SER A 4 0.381 2.484 -2.626 1.00 0.00 H new ATOM 40 N ASP A 5 1.656 3.855 -4.617 1.00 0.00 N ATOM 41 CA ASP A 5 1.507 5.246 -5.013 1.00 0.00 C ATOM 42 C ASP A 5 2.702 5.656 -5.876 1.00 0.00 C ATOM 43 O ASP A 5 3.821 5.194 -5.654 1.00 0.00 O ATOM 44 CB ASP A 5 1.468 6.165 -3.792 1.00 0.00 C ATOM 45 CG ASP A 5 0.154 6.143 -3.007 1.00 0.00 C ATOM 46 OD1 ASP A 5 -0.767 5.377 -3.327 1.00 0.00 O ATOM 47 OD2 ASP A 5 0.097 6.967 -2.016 1.00 0.00 O ATOM 0 H ASP A 5 2.073 3.716 -3.697 1.00 0.00 H new ATOM 0 HA ASP A 5 0.572 5.341 -5.565 1.00 0.00 H new ATOM 0 HB2 ASP A 5 2.280 5.886 -3.120 1.00 0.00 H new ATOM 0 HB3 ASP A 5 1.661 7.187 -4.119 1.00 0.00 H new ATOM 52 N PRO A 6 2.417 6.541 -6.869 1.00 0.00 N ATOM 53 CA PRO A 6 3.455 7.018 -7.766 1.00 0.00 C ATOM 54 C PRO A 6 4.357 8.038 -7.068 1.00 0.00 C ATOM 55 O PRO A 6 5.510 8.220 -7.455 1.00 0.00 O ATOM 56 CB PRO A 6 2.710 7.601 -8.955 1.00 0.00 C ATOM 57 CG PRO A 6 1.289 7.850 -8.476 1.00 0.00 C ATOM 58 CD PRO A 6 1.104 7.108 -7.161 1.00 0.00 C ATOM 0 HA PRO A 6 4.131 6.225 -8.086 1.00 0.00 H new ATOM 0 HB2 PRO A 6 3.176 8.527 -9.292 1.00 0.00 H new ATOM 0 HB3 PRO A 6 2.722 6.912 -9.800 1.00 0.00 H new ATOM 0 HG2 PRO A 6 1.113 8.917 -8.340 1.00 0.00 H new ATOM 0 HG3 PRO A 6 0.570 7.500 -9.216 1.00 0.00 H new ATOM 0 HD2 PRO A 6 0.778 7.782 -6.368 1.00 0.00 H new ATOM 0 HD3 PRO A 6 0.347 6.329 -7.249 1.00 0.00 H new ATOM 66 N ARG A 7 3.797 8.677 -6.051 1.00 0.00 N ATOM 67 CA ARG A 7 4.536 9.674 -5.295 1.00 0.00 C ATOM 68 C ARG A 7 5.576 8.998 -4.400 1.00 0.00 C ATOM 69 O ARG A 7 6.436 9.666 -3.828 1.00 0.00 O ATOM 70 CB ARG A 7 3.597 10.516 -4.429 1.00 0.00 C ATOM 71 CG ARG A 7 4.162 11.922 -4.213 1.00 0.00 C ATOM 72 CD ARG A 7 3.795 12.844 -5.376 1.00 0.00 C ATOM 73 NE ARG A 7 2.352 13.168 -5.330 1.00 0.00 N ATOM 74 CZ ARG A 7 1.712 13.903 -6.264 1.00 0.00 C ATOM 75 NH1 ARG A 7 2.389 14.427 -7.308 1.00 0.00 N ATOM 76 NH2 ARG A 7 0.412 14.102 -6.141 1.00 0.00 N ATOM 0 H ARG A 7 2.840 8.524 -5.733 1.00 0.00 H new ATOM 0 HA ARG A 7 5.037 10.328 -6.009 1.00 0.00 H new ATOM 0 HB2 ARG A 7 2.619 10.583 -4.906 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.449 10.028 -3.466 1.00 0.00 H new ATOM 0 HG2 ARG A 7 3.775 12.334 -3.281 1.00 0.00 H new ATOM 0 HG3 ARG A 7 5.246 11.871 -4.113 1.00 0.00 H new ATOM 0 HD2 ARG A 7 4.383 13.760 -5.324 1.00 0.00 H new ATOM 0 HD3 ARG A 7 4.038 12.362 -6.323 1.00 0.00 H new ATOM 0 HE ARG A 7 1.807 12.814 -4.544 1.00 0.00 H new ATOM 0 HH11 ARG A 7 3.393 14.269 -7.396 1.00 0.00 H new ATOM 0 HH12 ARG A 7 1.897 14.981 -8.009 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -0.092 13.703 -5.349 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -0.087 14.655 -6.838 1.00 0.00 H new ATOM 90 N CYS A 8 5.463 7.681 -4.306 1.00 0.00 N ATOM 91 CA CYS A 8 6.383 6.908 -3.491 1.00 0.00 C ATOM 92 C CYS A 8 7.136 5.938 -4.403 1.00 0.00 C ATOM 93 O CYS A 8 8.352 5.791 -4.291 1.00 0.00 O ATOM 94 CB CYS A 8 5.659 6.178 -2.357 1.00 0.00 C ATOM 95 SG CYS A 8 6.641 4.873 -1.532 1.00 0.00 S ATOM 0 H CYS A 8 4.748 7.130 -4.781 1.00 0.00 H new ATOM 0 HA CYS A 8 7.094 7.578 -3.008 1.00 0.00 H new ATOM 0 HB2 CYS A 8 5.354 6.910 -1.609 1.00 0.00 H new ATOM 0 HB3 CYS A 8 4.748 5.730 -2.755 1.00 0.00 H new ATOM 100 N ALA A 9 6.381 5.300 -5.287 1.00 0.00 N ATOM 101 CA ALA A 9 6.962 4.348 -6.219 1.00 0.00 C ATOM 102 C ALA A 9 8.071 5.035 -7.017 1.00 0.00 C ATOM 103 O ALA A 9 8.961 4.372 -7.549 1.00 0.00 O ATOM 104 CB ALA A 9 5.864 3.780 -7.119 1.00 0.00 C ATOM 0 H ALA A 9 5.373 5.424 -5.377 1.00 0.00 H new ATOM 0 HA ALA A 9 7.410 3.511 -5.683 1.00 0.00 H new ATOM 0 HB1 ALA A 9 6.300 3.066 -7.818 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.115 3.278 -6.507 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.393 4.591 -7.675 1.00 0.00 H new ATOM 110 N TRP A 10 7.984 6.357 -7.076 1.00 0.00 N ATOM 111 CA TRP A 10 8.970 7.140 -7.800 1.00 0.00 C ATOM 112 C TRP A 10 10.360 6.691 -7.344 1.00 0.00 C ATOM 113 O TRP A 10 11.331 6.810 -8.090 1.00 0.00 O ATOM 114 CB TRP A 10 8.732 8.638 -7.604 1.00 0.00 C ATOM 115 CG TRP A 10 9.879 9.521 -8.100 1.00 0.00 C ATOM 116 CD1 TRP A 10 10.832 10.120 -7.375 1.00 0.00 C ATOM 117 CD2 TRP A 10 10.154 9.883 -9.470 1.00 0.00 C ATOM 118 NE1 TRP A 10 11.700 10.839 -8.174 1.00 0.00 N ATOM 119 CE2 TRP A 10 11.273 10.689 -9.489 1.00 0.00 C ATOM 120 CE3 TRP A 10 9.479 9.539 -10.655 1.00 0.00 C ATOM 121 CZ2 TRP A 10 11.816 11.220 -10.665 1.00 0.00 C ATOM 122 CZ3 TRP A 10 10.034 10.078 -11.821 1.00 0.00 C ATOM 123 CH2 TRP A 10 11.160 10.891 -11.857 1.00 0.00 C ATOM 0 H TRP A 10 7.246 6.904 -6.634 1.00 0.00 H new ATOM 0 HA TRP A 10 8.884 6.969 -8.873 1.00 0.00 H new ATOM 0 HB2 TRP A 10 7.818 8.921 -8.125 1.00 0.00 H new ATOM 0 HB3 TRP A 10 8.569 8.834 -6.544 1.00 0.00 H new ATOM 0 HD1 TRP A 10 10.912 10.050 -6.300 1.00 0.00 H new ATOM 0 HE1 TRP A 10 12.505 11.380 -7.858 1.00 0.00 H new ATOM 0 HE3 TRP A 10 8.602 8.909 -10.664 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 12.694 11.849 -10.653 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 9.553 9.845 -12.760 1.00 0.00 H new ATOM 0 HH2 TRP A 10 11.527 11.267 -12.800 1.00 0.00 H new ATOM 134 N ARG A 11 10.411 6.183 -6.121 1.00 0.00 N ATOM 135 CA ARG A 11 11.665 5.715 -5.557 1.00 0.00 C ATOM 136 C ARG A 11 11.474 4.344 -4.905 1.00 0.00 C ATOM 137 O ARG A 11 11.856 4.142 -3.753 1.00 0.00 O ATOM 138 CB ARG A 11 12.201 6.698 -4.513 1.00 0.00 C ATOM 139 CG ARG A 11 11.109 7.086 -3.514 1.00 0.00 C ATOM 140 CD ARG A 11 11.634 8.097 -2.494 1.00 0.00 C ATOM 141 NE ARG A 11 10.591 8.384 -1.482 1.00 0.00 N ATOM 142 CZ ARG A 11 9.440 9.037 -1.745 1.00 0.00 C ATOM 143 NH1 ARG A 11 9.264 9.667 -2.927 1.00 0.00 N ATOM 144 NH2 ARG A 11 8.489 9.050 -0.831 1.00 0.00 N ATOM 0 H ARG A 11 9.604 6.085 -5.505 1.00 0.00 H new ATOM 0 HA ARG A 11 12.386 5.638 -6.371 1.00 0.00 H new ATOM 0 HB2 ARG A 11 13.041 6.249 -3.983 1.00 0.00 H new ATOM 0 HB3 ARG A 11 12.579 7.592 -5.010 1.00 0.00 H new ATOM 0 HG2 ARG A 11 10.258 7.510 -4.047 1.00 0.00 H new ATOM 0 HG3 ARG A 11 10.750 6.196 -2.998 1.00 0.00 H new ATOM 0 HD2 ARG A 11 12.527 7.704 -2.007 1.00 0.00 H new ATOM 0 HD3 ARG A 11 11.925 9.018 -2.999 1.00 0.00 H new ATOM 0 HE ARG A 11 10.753 8.068 -0.526 1.00 0.00 H new ATOM 0 HH11 ARG A 11 10.004 9.651 -3.629 1.00 0.00 H new ATOM 0 HH12 ARG A 11 8.391 10.158 -3.118 1.00 0.00 H new ATOM 0 HH21 ARG A 11 8.630 8.571 0.058 1.00 0.00 H new ATOM 0 HH22 ARG A 11 7.613 9.539 -1.014 1.00 0.00 H new ATOM 158 N CYS A 12 10.885 3.438 -5.668 1.00 0.00 N ATOM 159 CA CYS A 12 10.639 2.091 -5.180 1.00 0.00 C ATOM 160 C CYS A 12 11.500 1.121 -5.991 1.00 0.00 C ATOM 161 O CYS A 12 11.365 1.035 -7.210 1.00 0.00 O ATOM 162 CB CYS A 12 9.155 1.727 -5.245 1.00 0.00 C ATOM 163 SG CYS A 12 8.785 -0.042 -4.961 1.00 0.00 S ATOM 0 H CYS A 12 10.570 3.609 -6.623 1.00 0.00 H new ATOM 0 HA CYS A 12 10.915 2.028 -4.127 1.00 0.00 H new ATOM 0 HB2 CYS A 12 8.617 2.319 -4.505 1.00 0.00 H new ATOM 0 HB3 CYS A 12 8.768 2.012 -6.223 1.00 0.00 H new HETATM 168 N NH2 A 13 12.345 0.432 -5.300 1.00 0.00 N TER 171 NH2 A 13