USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 73 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+ -133:sc= 0.0409 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0.088 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.800 1.985 3.382 1.00 0.00 N ATOM 2 CA GLY A 1 6.743 2.849 4.102 1.00 0.00 C ATOM 3 C GLY A 1 6.766 4.233 3.482 1.00 0.00 C ATOM 4 O GLY A 1 5.732 4.716 3.024 1.00 0.00 O ATOM 0 H1 GLY A 1 5.199 1.482 4.065 1.00 0.00 H new ATOM 0 H2 GLY A 1 5.204 2.566 2.758 1.00 0.00 H new ATOM 0 H3 GLY A 1 6.328 1.294 2.812 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.456 2.918 5.151 1.00 0.00 H new ATOM 0 HA3 GLY A 1 7.742 2.413 4.073 1.00 0.00 H new ATOM 10 N CYS A 2 7.922 4.903 3.464 1.00 0.00 N ATOM 11 CA CYS A 2 8.019 6.259 2.929 1.00 0.00 C ATOM 12 C CYS A 2 7.874 6.325 1.397 1.00 0.00 C ATOM 13 O CYS A 2 7.636 7.404 0.864 1.00 0.00 O ATOM 14 CB CYS A 2 9.284 6.958 3.447 1.00 0.00 C ATOM 15 SG CYS A 2 10.618 7.265 2.261 1.00 0.00 S ATOM 0 H CYS A 2 8.803 4.526 3.815 1.00 0.00 H new ATOM 0 HA CYS A 2 7.161 6.815 3.306 1.00 0.00 H new ATOM 0 HB2 CYS A 2 8.987 7.916 3.874 1.00 0.00 H new ATOM 0 HB3 CYS A 2 9.690 6.358 4.261 1.00 0.00 H new ATOM 20 N CYS A 3 7.960 5.200 0.678 1.00 0.00 N ATOM 21 CA CYS A 3 7.745 5.135 -0.768 1.00 0.00 C ATOM 22 C CYS A 3 6.417 5.772 -1.198 1.00 0.00 C ATOM 23 O CYS A 3 6.340 6.346 -2.285 1.00 0.00 O ATOM 24 CB CYS A 3 7.784 3.672 -1.243 1.00 0.00 C ATOM 25 SG CYS A 3 9.122 3.190 -2.364 1.00 0.00 S ATOM 0 H CYS A 3 8.185 4.296 1.093 1.00 0.00 H new ATOM 0 HA CYS A 3 8.550 5.705 -1.232 1.00 0.00 H new ATOM 0 HB2 CYS A 3 7.838 3.034 -0.361 1.00 0.00 H new ATOM 0 HB3 CYS A 3 6.837 3.454 -1.737 1.00 0.00 H new ATOM 30 N SER A 4 5.360 5.635 -0.397 1.00 0.00 N ATOM 31 CA SER A 4 4.029 6.153 -0.678 1.00 0.00 C ATOM 32 C SER A 4 3.835 7.596 -0.189 1.00 0.00 C ATOM 33 O SER A 4 2.780 8.181 -0.441 1.00 0.00 O ATOM 34 CB SER A 4 3.003 5.192 -0.060 1.00 0.00 C ATOM 35 OG SER A 4 3.488 4.621 1.144 1.00 0.00 O ATOM 0 H SER A 4 5.413 5.143 0.495 1.00 0.00 H new ATOM 0 HA SER A 4 3.887 6.203 -1.758 1.00 0.00 H new ATOM 0 HB2 SER A 4 2.074 5.727 0.138 1.00 0.00 H new ATOM 0 HB3 SER A 4 2.769 4.400 -0.772 1.00 0.00 H new ATOM 0 HG SER A 4 2.812 4.015 1.514 1.00 0.00 H new ATOM 41 N ASP A 5 4.826 8.183 0.485 1.00 0.00 N ATOM 42 CA ASP A 5 4.807 9.561 0.959 1.00 0.00 C ATOM 43 C ASP A 5 5.492 10.449 -0.091 1.00 0.00 C ATOM 44 O ASP A 5 6.688 10.269 -0.340 1.00 0.00 O ATOM 45 CB ASP A 5 5.518 9.647 2.320 1.00 0.00 C ATOM 46 CG ASP A 5 5.944 11.067 2.684 1.00 0.00 C ATOM 47 OD1 ASP A 5 5.270 12.041 2.281 1.00 0.00 O ATOM 48 OD2 ASP A 5 6.961 11.222 3.394 1.00 0.00 O ATOM 0 H ASP A 5 5.689 7.694 0.721 1.00 0.00 H new ATOM 0 HA ASP A 5 3.783 9.907 1.097 1.00 0.00 H new ATOM 0 HB2 ASP A 5 4.854 9.263 3.095 1.00 0.00 H new ATOM 0 HB3 ASP A 5 6.397 9.003 2.305 1.00 0.00 H new ATOM 53 N PRO A 6 4.809 11.433 -0.706 1.00 0.00 N ATOM 54 CA PRO A 6 5.411 12.284 -1.730 1.00 0.00 C ATOM 55 C PRO A 6 6.591 13.112 -1.206 1.00 0.00 C ATOM 56 O PRO A 6 7.403 13.582 -2.010 1.00 0.00 O ATOM 57 CB PRO A 6 4.283 13.188 -2.238 1.00 0.00 C ATOM 58 CG PRO A 6 3.302 13.228 -1.069 1.00 0.00 C ATOM 59 CD PRO A 6 3.429 11.830 -0.469 1.00 0.00 C ATOM 0 HA PRO A 6 5.835 11.671 -2.526 1.00 0.00 H new ATOM 0 HB2 PRO A 6 4.649 14.184 -2.489 1.00 0.00 H new ATOM 0 HB3 PRO A 6 3.819 12.783 -3.137 1.00 0.00 H new ATOM 0 HG2 PRO A 6 3.564 14.002 -0.348 1.00 0.00 H new ATOM 0 HG3 PRO A 6 2.285 13.434 -1.402 1.00 0.00 H new ATOM 0 HD2 PRO A 6 3.199 11.837 0.597 1.00 0.00 H new ATOM 0 HD3 PRO A 6 2.734 11.135 -0.940 1.00 0.00 H new ATOM 67 N ARG A 7 6.720 13.300 0.112 1.00 0.00 N ATOM 68 CA ARG A 7 7.842 14.000 0.736 1.00 0.00 C ATOM 69 C ARG A 7 9.122 13.166 0.756 1.00 0.00 C ATOM 70 O ARG A 7 10.202 13.700 1.016 1.00 0.00 O ATOM 71 CB ARG A 7 7.416 14.385 2.160 1.00 0.00 C ATOM 72 CG ARG A 7 8.238 15.468 2.868 1.00 0.00 C ATOM 73 CD ARG A 7 8.240 15.231 4.387 1.00 0.00 C ATOM 74 NE ARG A 7 6.940 15.510 5.019 1.00 0.00 N ATOM 75 CZ ARG A 7 5.964 14.650 5.341 1.00 0.00 C ATOM 76 NH1 ARG A 7 5.953 13.383 4.936 1.00 0.00 N ATOM 77 NH2 ARG A 7 4.979 15.071 6.118 1.00 0.00 N ATOM 0 H ARG A 7 6.033 12.962 0.786 1.00 0.00 H new ATOM 0 HA ARG A 7 8.079 14.886 0.147 1.00 0.00 H new ATOM 0 HB2 ARG A 7 6.379 14.718 2.124 1.00 0.00 H new ATOM 0 HB3 ARG A 7 7.441 13.485 2.775 1.00 0.00 H new ATOM 0 HG2 ARG A 7 9.261 15.462 2.491 1.00 0.00 H new ATOM 0 HG3 ARG A 7 7.823 16.451 2.647 1.00 0.00 H new ATOM 0 HD2 ARG A 7 8.519 14.196 4.586 1.00 0.00 H new ATOM 0 HD3 ARG A 7 9.002 15.861 4.846 1.00 0.00 H new ATOM 0 HE ARG A 7 6.758 16.489 5.242 1.00 0.00 H new ATOM 0 HH11 ARG A 7 6.711 13.027 4.353 1.00 0.00 H new ATOM 0 HH12 ARG A 7 5.187 12.767 5.208 1.00 0.00 H new ATOM 0 HH21 ARG A 7 4.973 16.032 6.459 1.00 0.00 H new ATOM 0 HH22 ARG A 7 4.225 14.434 6.376 1.00 0.00 H new ATOM 91 N CYS A 8 9.000 11.872 0.499 1.00 0.00 N ATOM 92 CA CYS A 8 10.040 10.872 0.734 1.00 0.00 C ATOM 93 C CYS A 8 10.247 9.922 -0.450 1.00 0.00 C ATOM 94 O CYS A 8 11.342 9.380 -0.606 1.00 0.00 O ATOM 95 CB CYS A 8 9.746 10.142 2.047 1.00 0.00 C ATOM 96 SG CYS A 8 11.120 9.176 2.730 1.00 0.00 S ATOM 0 H CYS A 8 8.147 11.472 0.108 1.00 0.00 H new ATOM 0 HA CYS A 8 10.997 11.386 0.828 1.00 0.00 H new ATOM 0 HB2 CYS A 8 9.438 10.878 2.790 1.00 0.00 H new ATOM 0 HB3 CYS A 8 8.899 9.474 1.889 1.00 0.00 H new ATOM 101 N ALA A 9 9.295 9.836 -1.385 1.00 0.00 N ATOM 102 CA ALA A 9 9.466 9.220 -2.703 1.00 0.00 C ATOM 103 C ALA A 9 10.604 9.857 -3.531 1.00 0.00 C ATOM 104 O ALA A 9 10.948 9.349 -4.596 1.00 0.00 O ATOM 105 CB ALA A 9 8.137 9.300 -3.463 1.00 0.00 C ATOM 0 H ALA A 9 8.355 10.205 -1.240 1.00 0.00 H new ATOM 0 HA ALA A 9 9.756 8.181 -2.548 1.00 0.00 H new ATOM 0 HB1 ALA A 9 8.252 8.844 -4.446 1.00 0.00 H new ATOM 0 HB2 ALA A 9 7.366 8.769 -2.905 1.00 0.00 H new ATOM 0 HB3 ALA A 9 7.846 10.344 -3.579 1.00 0.00 H new ATOM 111 N TRP A 10 11.220 10.938 -3.037 1.00 0.00 N ATOM 112 CA TRP A 10 12.494 11.488 -3.464 1.00 0.00 C ATOM 113 C TRP A 10 13.552 10.404 -3.663 1.00 0.00 C ATOM 114 O TRP A 10 14.292 10.459 -4.648 1.00 0.00 O ATOM 115 CB TRP A 10 12.963 12.454 -2.371 1.00 0.00 C ATOM 116 CG TRP A 10 12.567 13.890 -2.510 1.00 0.00 C ATOM 117 CD1 TRP A 10 11.476 14.374 -3.148 1.00 0.00 C ATOM 118 CD2 TRP A 10 13.286 15.052 -2.012 1.00 0.00 C ATOM 119 NE1 TRP A 10 11.485 15.754 -3.090 1.00 0.00 N ATOM 120 CE2 TRP A 10 12.577 16.224 -2.401 1.00 0.00 C ATOM 121 CE3 TRP A 10 14.464 15.237 -1.257 1.00 0.00 C ATOM 122 CZ2 TRP A 10 13.018 17.509 -2.059 1.00 0.00 C ATOM 123 CZ3 TRP A 10 14.907 16.523 -0.897 1.00 0.00 C ATOM 124 CH2 TRP A 10 14.189 17.662 -1.298 1.00 0.00 C ATOM 0 H TRP A 10 10.807 11.481 -2.279 1.00 0.00 H new ATOM 0 HA TRP A 10 12.362 11.989 -4.423 1.00 0.00 H new ATOM 0 HB2 TRP A 10 12.586 12.091 -1.415 1.00 0.00 H new ATOM 0 HB3 TRP A 10 14.051 12.407 -2.323 1.00 0.00 H new ATOM 0 HD1 TRP A 10 10.717 13.775 -3.628 1.00 0.00 H new ATOM 0 HE1 TRP A 10 10.770 16.350 -3.507 1.00 0.00 H new ATOM 0 HE3 TRP A 10 15.037 14.374 -0.950 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 12.461 18.377 -2.379 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 15.805 16.635 -0.308 1.00 0.00 H new ATOM 0 HH2 TRP A 10 14.535 18.648 -1.023 1.00 0.00 H new ATOM 135 N GLU A 11 13.648 9.443 -2.739 1.00 0.00 N ATOM 136 CA GLU A 11 14.548 8.300 -2.891 1.00 0.00 C ATOM 137 C GLU A 11 13.919 6.962 -2.531 1.00 0.00 C ATOM 138 O GLU A 11 14.341 5.919 -3.031 1.00 0.00 O ATOM 139 CB GLU A 11 15.868 8.577 -2.144 1.00 0.00 C ATOM 140 CG GLU A 11 16.955 7.516 -2.380 1.00 0.00 C ATOM 141 CD GLU A 11 18.249 7.870 -1.649 1.00 0.00 C ATOM 142 OE1 GLU A 11 18.908 8.873 -2.015 1.00 0.00 O ATOM 143 OE2 GLU A 11 18.630 7.145 -0.699 1.00 0.00 O ATOM 0 H GLU A 11 13.109 9.436 -1.873 1.00 0.00 H new ATOM 0 HA GLU A 11 14.770 8.195 -3.953 1.00 0.00 H new ATOM 0 HB2 GLU A 11 16.251 9.550 -2.453 1.00 0.00 H new ATOM 0 HB3 GLU A 11 15.662 8.640 -1.075 1.00 0.00 H new ATOM 0 HG2 GLU A 11 16.597 6.544 -2.039 1.00 0.00 H new ATOM 0 HG3 GLU A 11 17.152 7.426 -3.448 1.00 0.00 H new ATOM 150 N CYS A 12 12.852 6.999 -1.746 1.00 0.00 N ATOM 151 CA CYS A 12 12.344 5.894 -0.954 1.00 0.00 C ATOM 152 C CYS A 12 13.538 5.123 -0.363 1.00 0.00 C ATOM 153 O CYS A 12 13.749 3.930 -0.568 1.00 0.00 O ATOM 154 CB CYS A 12 11.368 5.129 -1.841 1.00 0.00 C ATOM 155 SG CYS A 12 10.799 3.507 -1.276 1.00 0.00 S ATOM 0 H CYS A 12 12.291 7.844 -1.641 1.00 0.00 H new ATOM 0 HA CYS A 12 11.769 6.180 -0.073 1.00 0.00 H new ATOM 0 HB2 CYS A 12 10.490 5.757 -1.991 1.00 0.00 H new ATOM 0 HB3 CYS A 12 11.836 4.997 -2.817 1.00 0.00 H new HETATM 160 N NH2 A 13 14.377 5.828 0.375 1.00 0.00 N TER 163 NH2 A 13