USER MOD reduce.3.24.130724 H: found=0, std=0, add=84, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 82 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ -146:sc= 0.513 (180deg=0.125) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.185 13.293 0.354 1.00 0.00 N ATOM 2 CA GLY A 1 10.823 14.525 -0.183 1.00 0.00 C ATOM 3 C GLY A 1 12.341 14.593 0.052 1.00 0.00 C ATOM 4 O GLY A 1 13.108 14.002 -0.714 1.00 0.00 O ATOM 0 H1 GLY A 1 9.164 13.318 0.159 1.00 0.00 H new ATOM 0 H2 GLY A 1 10.605 12.458 -0.102 1.00 0.00 H new ATOM 0 H3 GLY A 1 10.340 13.241 1.381 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.628 14.587 -1.254 1.00 0.00 H new ATOM 0 HA3 GLY A 1 10.355 15.395 0.277 1.00 0.00 H new ATOM 9 N CYS A 2 12.772 15.310 1.096 1.00 0.00 N ATOM 10 CA CYS A 2 14.213 15.470 1.436 1.00 0.00 C ATOM 11 C CYS A 2 14.767 14.284 2.301 1.00 0.00 C ATOM 12 O CYS A 2 14.721 14.314 3.535 1.00 0.00 O ATOM 13 CB CYS A 2 14.356 16.855 2.108 1.00 0.00 C ATOM 14 SG CYS A 2 16.106 17.277 2.206 1.00 0.00 S ATOM 0 H CYS A 2 12.144 15.799 1.734 1.00 0.00 H new ATOM 0 HA CYS A 2 14.831 15.432 0.539 1.00 0.00 H new ATOM 0 HB2 CYS A 2 13.818 17.610 1.535 1.00 0.00 H new ATOM 0 HB3 CYS A 2 13.916 16.838 3.105 1.00 0.00 H new ATOM 19 N CYS A 3 15.268 13.217 1.655 1.00 0.00 N ATOM 20 CA CYS A 3 15.575 11.936 2.346 1.00 0.00 C ATOM 21 C CYS A 3 16.807 11.939 3.318 1.00 0.00 C ATOM 22 O CYS A 3 17.833 12.576 3.063 1.00 0.00 O ATOM 23 CB CYS A 3 15.824 10.886 1.240 1.00 0.00 C ATOM 24 SG CYS A 3 14.473 10.729 0.061 1.00 0.00 S ATOM 0 H CYS A 3 15.472 13.208 0.656 1.00 0.00 H new ATOM 0 HA CYS A 3 14.723 11.725 2.992 1.00 0.00 H new ATOM 0 HB2 CYS A 3 16.734 11.150 0.701 1.00 0.00 H new ATOM 0 HB3 CYS A 3 16.000 9.917 1.707 1.00 0.00 H new ATOM 29 N SER A 4 16.757 11.101 4.364 1.00 0.00 N ATOM 30 CA SER A 4 17.985 10.457 4.933 1.00 0.00 C ATOM 31 C SER A 4 18.764 9.500 3.952 1.00 0.00 C ATOM 32 O SER A 4 19.997 9.460 3.976 1.00 0.00 O ATOM 33 CB SER A 4 17.596 9.653 6.197 1.00 0.00 C ATOM 34 OG SER A 4 16.958 10.450 7.197 1.00 0.00 O ATOM 0 H SER A 4 15.893 10.845 4.841 1.00 0.00 H new ATOM 0 HA SER A 4 18.666 11.280 5.152 1.00 0.00 H new ATOM 0 HB2 SER A 4 16.930 8.839 5.911 1.00 0.00 H new ATOM 0 HB3 SER A 4 18.492 9.199 6.621 1.00 0.00 H new ATOM 0 HG SER A 4 16.735 9.889 7.969 1.00 0.00 H new ATOM 40 N ASP A 5 18.048 8.726 3.110 1.00 0.00 N ATOM 41 CA ASP A 5 18.632 7.844 2.068 1.00 0.00 C ATOM 42 C ASP A 5 19.499 8.581 0.994 1.00 0.00 C ATOM 43 O ASP A 5 19.007 9.421 0.238 1.00 0.00 O ATOM 44 CB ASP A 5 17.434 7.071 1.455 1.00 0.00 C ATOM 45 CG ASP A 5 17.816 5.983 0.459 1.00 0.00 C ATOM 46 OD1 ASP A 5 18.120 6.209 -0.708 1.00 0.00 O ATOM 47 OD2 ASP A 5 17.807 4.748 1.022 1.00 0.00 O ATOM 0 H ASP A 5 17.029 8.693 3.133 1.00 0.00 H new ATOM 0 HA ASP A 5 19.359 7.169 2.520 1.00 0.00 H new ATOM 0 HB2 ASP A 5 16.860 6.618 2.264 1.00 0.00 H new ATOM 0 HB3 ASP A 5 16.776 7.784 0.958 1.00 0.00 H new ATOM 53 N LYS A 6 20.778 8.194 0.901 1.00 0.00 N ATOM 54 CA LYS A 6 21.817 8.922 0.117 1.00 0.00 C ATOM 55 C LYS A 6 21.640 9.076 -1.439 1.00 0.00 C ATOM 56 O LYS A 6 22.407 9.824 -2.053 1.00 0.00 O ATOM 57 CB LYS A 6 23.199 8.293 0.480 1.00 0.00 C ATOM 58 CG LYS A 6 23.654 8.253 1.964 1.00 0.00 C ATOM 59 CD LYS A 6 23.786 9.629 2.651 1.00 0.00 C ATOM 60 CE LYS A 6 24.033 9.565 4.169 1.00 0.00 C ATOM 61 NZ LYS A 6 22.811 9.143 4.886 1.00 0.00 N ATOM 0 H LYS A 6 21.136 7.361 1.368 1.00 0.00 H new ATOM 0 HA LYS A 6 21.717 9.964 0.420 1.00 0.00 H new ATOM 0 HB2 LYS A 6 23.198 7.267 0.111 1.00 0.00 H new ATOM 0 HB3 LYS A 6 23.961 8.833 -0.081 1.00 0.00 H new ATOM 0 HG2 LYS A 6 22.943 7.650 2.529 1.00 0.00 H new ATOM 0 HG3 LYS A 6 24.617 7.744 2.018 1.00 0.00 H new ATOM 0 HD2 LYS A 6 24.606 10.176 2.185 1.00 0.00 H new ATOM 0 HD3 LYS A 6 22.876 10.201 2.468 1.00 0.00 H new ATOM 0 HE2 LYS A 6 24.843 8.867 4.380 1.00 0.00 H new ATOM 0 HE3 LYS A 6 24.352 10.542 4.531 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 22.767 9.621 5.809 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 21.974 9.398 4.324 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 22.831 8.113 5.030 1.00 0.00 H new ATOM 74 N ARG A 7 20.634 8.462 -2.088 1.00 0.00 N ATOM 75 CA ARG A 7 20.162 8.923 -3.429 1.00 0.00 C ATOM 76 C ARG A 7 18.609 9.031 -3.644 1.00 0.00 C ATOM 77 O ARG A 7 18.090 8.839 -4.748 1.00 0.00 O ATOM 78 CB ARG A 7 20.963 8.161 -4.520 1.00 0.00 C ATOM 79 CG ARG A 7 21.161 8.917 -5.863 1.00 0.00 C ATOM 80 CD ARG A 7 21.945 10.253 -5.784 1.00 0.00 C ATOM 81 NE ARG A 7 21.014 11.421 -5.812 1.00 0.00 N ATOM 82 CZ ARG A 7 20.887 12.355 -4.873 1.00 0.00 C ATOM 83 NH1 ARG A 7 21.592 12.410 -3.784 1.00 0.00 N ATOM 84 NH2 ARG A 7 19.995 13.264 -5.058 1.00 0.00 N ATOM 0 H ARG A 7 20.131 7.655 -1.721 1.00 0.00 H new ATOM 0 HA ARG A 7 20.390 9.986 -3.513 1.00 0.00 H new ATOM 0 HB2 ARG A 7 21.944 7.912 -4.116 1.00 0.00 H new ATOM 0 HB3 ARG A 7 20.455 7.219 -4.726 1.00 0.00 H new ATOM 0 HG2 ARG A 7 21.680 8.255 -6.556 1.00 0.00 H new ATOM 0 HG3 ARG A 7 20.179 9.120 -6.291 1.00 0.00 H new ATOM 0 HD2 ARG A 7 22.538 10.278 -4.870 1.00 0.00 H new ATOM 0 HD3 ARG A 7 22.643 10.319 -6.619 1.00 0.00 H new ATOM 0 HE ARG A 7 20.416 11.512 -6.633 1.00 0.00 H new ATOM 0 HH11 ARG A 7 22.304 11.703 -3.601 1.00 0.00 H new ATOM 0 HH12 ARG A 7 21.434 13.160 -3.111 1.00 0.00 H new ATOM 0 HH21 ARG A 7 19.419 13.249 -5.900 1.00 0.00 H new ATOM 0 HH22 ARG A 7 19.864 13.999 -4.363 1.00 0.00 H new ATOM 97 N CYS A 8 17.864 9.530 -2.645 1.00 0.00 N ATOM 98 CA CYS A 8 16.930 10.677 -2.872 1.00 0.00 C ATOM 99 C CYS A 8 17.159 11.914 -1.926 1.00 0.00 C ATOM 100 O CYS A 8 16.223 12.664 -1.629 1.00 0.00 O ATOM 101 CB CYS A 8 15.487 10.127 -2.872 1.00 0.00 C ATOM 102 SG CYS A 8 14.986 9.360 -1.313 1.00 0.00 S ATOM 0 H CYS A 8 17.878 9.177 -1.688 1.00 0.00 H new ATOM 0 HA CYS A 8 17.144 11.113 -3.848 1.00 0.00 H new ATOM 0 HB2 CYS A 8 14.800 10.942 -3.101 1.00 0.00 H new ATOM 0 HB3 CYS A 8 15.390 9.394 -3.673 1.00 0.00 H new ATOM 107 N ALA A 9 18.402 12.170 -1.476 1.00 0.00 N ATOM 108 CA ALA A 9 18.701 13.184 -0.439 1.00 0.00 C ATOM 109 C ALA A 9 19.190 14.535 -1.044 1.00 0.00 C ATOM 110 O ALA A 9 20.368 14.703 -1.370 1.00 0.00 O ATOM 111 CB ALA A 9 19.727 12.529 0.507 1.00 0.00 C ATOM 0 H ALA A 9 19.229 11.681 -1.819 1.00 0.00 H new ATOM 0 HA ALA A 9 17.802 13.465 0.110 1.00 0.00 H new ATOM 0 HB1 ALA A 9 19.991 13.230 1.299 1.00 0.00 H new ATOM 0 HB2 ALA A 9 19.295 11.630 0.947 1.00 0.00 H new ATOM 0 HB3 ALA A 9 20.622 12.263 -0.055 1.00 0.00 H new ATOM 117 N TRP A 10 18.291 15.523 -1.141 1.00 0.00 N ATOM 118 CA TRP A 10 18.665 16.963 -1.299 1.00 0.00 C ATOM 119 C TRP A 10 19.047 17.589 0.089 1.00 0.00 C ATOM 120 O TRP A 10 18.240 18.250 0.743 1.00 0.00 O ATOM 121 CB TRP A 10 17.443 17.617 -2.000 1.00 0.00 C ATOM 122 CG TRP A 10 17.419 19.146 -2.137 1.00 0.00 C ATOM 123 CD1 TRP A 10 16.371 19.958 -1.657 1.00 0.00 C ATOM 124 CD2 TRP A 10 18.299 20.013 -2.761 1.00 0.00 C ATOM 125 NE1 TRP A 10 16.556 21.309 -1.994 1.00 0.00 N ATOM 126 CE2 TRP A 10 17.751 21.318 -2.681 1.00 0.00 C ATOM 127 CE3 TRP A 10 19.537 19.799 -3.417 1.00 0.00 C ATOM 128 CZ2 TRP A 10 18.415 22.407 -3.278 1.00 0.00 C ATOM 129 CZ3 TRP A 10 20.182 20.895 -3.992 1.00 0.00 C ATOM 130 CH2 TRP A 10 19.633 22.180 -3.922 1.00 0.00 C ATOM 0 H TRP A 10 17.284 15.363 -1.114 1.00 0.00 H new ATOM 0 HA TRP A 10 19.557 17.123 -1.904 1.00 0.00 H new ATOM 0 HB2 TRP A 10 17.366 17.192 -3.001 1.00 0.00 H new ATOM 0 HB3 TRP A 10 16.547 17.317 -1.456 1.00 0.00 H new ATOM 0 HD1 TRP A 10 15.526 19.585 -1.097 1.00 0.00 H new ATOM 0 HE1 TRP A 10 15.948 22.099 -1.780 1.00 0.00 H new ATOM 0 HE3 TRP A 10 19.971 18.811 -3.471 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 17.990 23.399 -3.238 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 21.123 20.748 -4.501 1.00 0.00 H new ATOM 0 HH2 TRP A 10 20.159 23.009 -4.373 1.00 0.00 H new ATOM 141 N ARG A 11 20.275 17.347 0.567 1.00 0.00 N ATOM 142 CA ARG A 11 20.520 17.060 2.012 1.00 0.00 C ATOM 143 C ARG A 11 20.116 18.175 3.040 1.00 0.00 C ATOM 144 O ARG A 11 20.673 19.277 3.048 1.00 0.00 O ATOM 145 CB ARG A 11 22.001 16.604 2.146 1.00 0.00 C ATOM 146 CG ARG A 11 22.256 15.185 1.583 1.00 0.00 C ATOM 147 CD ARG A 11 23.721 14.735 1.618 1.00 0.00 C ATOM 148 NE ARG A 11 23.831 13.324 1.151 1.00 0.00 N ATOM 149 CZ ARG A 11 23.931 12.932 -0.117 1.00 0.00 C ATOM 150 NH1 ARG A 11 23.932 13.726 -1.141 1.00 0.00 N ATOM 151 NH2 ARG A 11 24.056 11.675 -0.334 1.00 0.00 N ATOM 0 H ARG A 11 21.116 17.341 -0.009 1.00 0.00 H new ATOM 0 HA ARG A 11 19.831 16.268 2.306 1.00 0.00 H new ATOM 0 HB2 ARG A 11 22.642 17.315 1.625 1.00 0.00 H new ATOM 0 HB3 ARG A 11 22.288 16.628 3.197 1.00 0.00 H new ATOM 0 HG2 ARG A 11 21.657 14.471 2.149 1.00 0.00 H new ATOM 0 HG3 ARG A 11 21.904 15.149 0.552 1.00 0.00 H new ATOM 0 HD2 ARG A 11 24.325 15.385 0.985 1.00 0.00 H new ATOM 0 HD3 ARG A 11 24.113 14.823 2.631 1.00 0.00 H new ATOM 0 HE ARG A 11 23.830 12.596 1.865 1.00 0.00 H new ATOM 0 HH11 ARG A 11 23.852 14.734 -1.005 1.00 0.00 H new ATOM 0 HH12 ARG A 11 24.013 13.343 -2.083 1.00 0.00 H new ATOM 0 HH21 ARG A 11 24.075 11.022 0.449 1.00 0.00 H new ATOM 0 HH22 ARG A 11 24.136 11.328 -1.290 1.00 0.00 H new ATOM 164 N CYS A 12 19.128 17.862 3.891 1.00 0.00 N ATOM 165 CA CYS A 12 18.583 18.792 4.909 1.00 0.00 C ATOM 166 C CYS A 12 19.123 18.423 6.319 1.00 0.00 C ATOM 167 O CYS A 12 19.060 17.295 6.810 1.00 0.00 O ATOM 168 CB CYS A 12 17.041 18.677 4.843 1.00 0.00 C ATOM 169 SG CYS A 12 16.418 19.008 3.177 1.00 0.00 S ATOM 170 OXT CYS A 12 19.679 19.481 6.974 1.00 0.00 O ATOM 0 H CYS A 12 18.675 16.948 3.897 1.00 0.00 H new ATOM 0 HA CYS A 12 18.891 19.819 4.714 1.00 0.00 H new ATOM 0 HB2 CYS A 12 16.737 17.678 5.154 1.00 0.00 H new ATOM 0 HB3 CYS A 12 16.593 19.380 5.546 1.00 0.00 H new TER 176 CYS A 12