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 -91:sc= 1.26 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.973 -0.193 1.283 1.00 0.00 N ATOM 2 CA GLY A 1 1.321 -0.166 -0.127 1.00 0.00 C ATOM 3 C GLY A 1 1.831 1.216 -0.540 1.00 0.00 C ATOM 4 O GLY A 1 1.104 1.991 -1.158 1.00 0.00 O ATOM 0 H1 GLY A 1 0.630 -1.141 1.538 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.813 0.036 1.852 1.00 0.00 H new ATOM 0 H3 GLY A 1 0.227 0.507 1.470 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.086 -0.916 -0.331 1.00 0.00 H new ATOM 0 HA3 GLY A 1 0.449 -0.429 -0.725 1.00 0.00 H new ATOM 9 N CYS A 2 3.079 1.482 -0.181 1.00 0.00 N ATOM 10 CA CYS A 2 3.695 2.757 -0.506 1.00 0.00 C ATOM 11 C CYS A 2 4.163 2.707 -1.962 1.00 0.00 C ATOM 12 O CYS A 2 4.087 3.705 -2.676 1.00 0.00 O ATOM 13 CB CYS A 2 4.841 3.093 0.451 1.00 0.00 C ATOM 14 SG CYS A 2 5.457 4.812 0.338 1.00 0.00 S ATOM 0 H CYS A 2 3.680 0.836 0.332 1.00 0.00 H new ATOM 0 HA CYS A 2 2.964 3.557 -0.387 1.00 0.00 H new ATOM 0 HB2 CYS A 2 4.509 2.908 1.472 1.00 0.00 H new ATOM 0 HB3 CYS A 2 5.669 2.412 0.257 1.00 0.00 H new ATOM 19 N CYS A 3 4.636 1.535 -2.357 1.00 0.00 N ATOM 20 CA CYS A 3 5.117 1.342 -3.715 1.00 0.00 C ATOM 21 C CYS A 3 3.910 1.330 -4.655 1.00 0.00 C ATOM 22 O CYS A 3 4.065 1.202 -5.869 1.00 0.00 O ATOM 23 CB CYS A 3 5.952 0.066 -3.843 1.00 0.00 C ATOM 24 SG CYS A 3 6.900 -0.077 -5.402 1.00 0.00 S ATOM 0 H CYS A 3 4.697 0.709 -1.761 1.00 0.00 H new ATOM 0 HA CYS A 3 5.781 2.162 -3.988 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.648 0.018 -3.005 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.290 -0.795 -3.757 1.00 0.00 H new ATOM 29 N SER A 4 2.734 1.465 -4.059 1.00 0.00 N ATOM 30 CA SER A 4 1.501 1.471 -4.827 1.00 0.00 C ATOM 31 C SER A 4 1.289 2.846 -5.464 1.00 0.00 C ATOM 32 O SER A 4 0.812 2.944 -6.593 1.00 0.00 O ATOM 33 CB SER A 4 0.304 1.102 -3.950 1.00 0.00 C ATOM 34 OG SER A 4 -0.259 2.243 -3.309 1.00 0.00 O ATOM 0 H SER A 4 2.609 1.571 -3.052 1.00 0.00 H new ATOM 0 HA SER A 4 1.584 0.722 -5.614 1.00 0.00 H new ATOM 0 HB2 SER A 4 -0.457 0.617 -4.561 1.00 0.00 H new ATOM 0 HB3 SER A 4 0.616 0.379 -3.196 1.00 0.00 H new ATOM 0 HG SER A 4 0.160 2.366 -2.432 1.00 0.00 H new ATOM 40 N ASP A 5 1.655 3.874 -4.712 1.00 0.00 N ATOM 41 CA ASP A 5 1.510 5.240 -5.189 1.00 0.00 C ATOM 42 C ASP A 5 2.745 5.622 -6.007 1.00 0.00 C ATOM 43 O ASP A 5 3.852 5.173 -5.713 1.00 0.00 O ATOM 44 CB ASP A 5 1.392 6.221 -4.021 1.00 0.00 C ATOM 45 CG ASP A 5 0.422 7.382 -4.248 1.00 0.00 C ATOM 46 OD1 ASP A 5 -0.783 7.175 -4.458 1.00 0.00 O ATOM 47 OD2 ASP A 5 0.955 8.556 -4.203 1.00 0.00 O ATOM 0 H ASP A 5 2.052 3.789 -3.776 1.00 0.00 H new ATOM 0 HA ASP A 5 0.606 5.293 -5.796 1.00 0.00 H new ATOM 0 HB2 ASP A 5 1.076 5.671 -3.135 1.00 0.00 H new ATOM 0 HB3 ASP A 5 2.380 6.629 -3.807 1.00 0.00 H new ATOM 52 N PRO A 6 2.508 6.471 -7.043 1.00 0.00 N ATOM 53 CA PRO A 6 3.589 6.920 -7.904 1.00 0.00 C ATOM 54 C PRO A 6 4.453 7.967 -7.199 1.00 0.00 C ATOM 55 O PRO A 6 5.611 8.167 -7.561 1.00 0.00 O ATOM 56 CB PRO A 6 2.901 7.459 -9.148 1.00 0.00 C ATOM 57 CG PRO A 6 1.458 7.719 -8.748 1.00 0.00 C ATOM 58 CD PRO A 6 1.211 7.024 -7.419 1.00 0.00 C ATOM 0 HA PRO A 6 4.282 6.119 -8.162 1.00 0.00 H new ATOM 0 HB2 PRO A 6 3.381 8.374 -9.494 1.00 0.00 H new ATOM 0 HB3 PRO A 6 2.956 6.741 -9.966 1.00 0.00 H new ATOM 0 HG2 PRO A 6 1.273 8.790 -8.659 1.00 0.00 H new ATOM 0 HG3 PRO A 6 0.776 7.340 -9.510 1.00 0.00 H new ATOM 0 HD2 PRO A 6 0.846 7.724 -6.668 1.00 0.00 H new ATOM 0 HD3 PRO A 6 0.459 6.240 -7.516 1.00 0.00 H new ATOM 66 N ARG A 7 3.857 8.607 -6.204 1.00 0.00 N ATOM 67 CA ARG A 7 4.560 9.629 -5.445 1.00 0.00 C ATOM 68 C ARG A 7 5.575 8.984 -4.500 1.00 0.00 C ATOM 69 O ARG A 7 6.452 9.662 -3.969 1.00 0.00 O ATOM 70 CB ARG A 7 3.582 10.477 -4.629 1.00 0.00 C ATOM 71 CG ARG A 7 4.151 11.874 -4.372 1.00 0.00 C ATOM 72 CD ARG A 7 3.174 12.723 -3.557 1.00 0.00 C ATOM 73 NE ARG A 7 3.097 12.216 -2.169 1.00 0.00 N ATOM 74 CZ ARG A 7 2.241 12.685 -1.237 1.00 0.00 C ATOM 75 NH1 ARG A 7 1.411 13.710 -1.524 1.00 0.00 N ATOM 76 NH2 ARG A 7 2.225 12.125 -0.041 1.00 0.00 N ATOM 0 H ARG A 7 2.896 8.438 -5.905 1.00 0.00 H new ATOM 0 HA ARG A 7 5.078 10.273 -6.156 1.00 0.00 H new ATOM 0 HB2 ARG A 7 2.634 10.559 -5.161 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.373 9.985 -3.679 1.00 0.00 H new ATOM 0 HG2 ARG A 7 5.099 11.792 -3.840 1.00 0.00 H new ATOM 0 HG3 ARG A 7 4.360 12.366 -5.322 1.00 0.00 H new ATOM 0 HD2 ARG A 7 3.498 13.764 -3.555 1.00 0.00 H new ATOM 0 HD3 ARG A 7 2.186 12.698 -4.017 1.00 0.00 H new ATOM 0 HE ARG A 7 3.731 11.464 -1.899 1.00 0.00 H new ATOM 0 HH11 ARG A 7 1.428 14.136 -2.451 1.00 0.00 H new ATOM 0 HH12 ARG A 7 0.767 14.059 -0.814 1.00 0.00 H new ATOM 0 HH21 ARG A 7 2.854 11.349 0.167 1.00 0.00 H new ATOM 0 HH22 ARG A 7 1.584 12.468 0.674 1.00 0.00 H new ATOM 90 N CYS A 8 5.423 7.680 -4.319 1.00 0.00 N ATOM 91 CA CYS A 8 6.316 6.935 -3.448 1.00 0.00 C ATOM 92 C CYS A 8 7.099 5.937 -4.304 1.00 0.00 C ATOM 93 O CYS A 8 8.298 5.748 -4.102 1.00 0.00 O ATOM 94 CB CYS A 8 5.556 6.243 -2.316 1.00 0.00 C ATOM 95 SG CYS A 8 6.500 4.944 -1.438 1.00 0.00 S ATOM 0 H CYS A 8 4.694 7.120 -4.761 1.00 0.00 H new ATOM 0 HA CYS A 8 7.011 7.621 -2.963 1.00 0.00 H new ATOM 0 HB2 CYS A 8 5.244 6.997 -1.593 1.00 0.00 H new ATOM 0 HB3 CYS A 8 4.649 5.799 -2.725 1.00 0.00 H new ATOM 100 N ALA A 9 6.390 5.324 -5.240 1.00 0.00 N ATOM 101 CA ALA A 9 7.003 4.350 -6.125 1.00 0.00 C ATOM 102 C ALA A 9 8.163 5.008 -6.877 1.00 0.00 C ATOM 103 O ALA A 9 9.082 4.327 -7.328 1.00 0.00 O ATOM 104 CB ALA A 9 5.944 3.781 -7.072 1.00 0.00 C ATOM 0 H ALA A 9 5.396 5.483 -5.404 1.00 0.00 H new ATOM 0 HA ALA A 9 7.411 3.517 -5.553 1.00 0.00 H new ATOM 0 HB1 ALA A 9 6.405 3.050 -7.736 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.158 3.299 -6.491 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.514 4.589 -7.664 1.00 0.00 H new ATOM 110 N TRP A 10 8.081 6.326 -6.988 1.00 0.00 N ATOM 111 CA TRP A 10 9.111 7.084 -7.677 1.00 0.00 C ATOM 112 C TRP A 10 10.469 6.651 -7.120 1.00 0.00 C ATOM 113 O TRP A 10 11.482 6.727 -7.814 1.00 0.00 O ATOM 114 CB TRP A 10 8.864 8.589 -7.547 1.00 0.00 C ATOM 115 CG TRP A 10 10.064 9.453 -7.940 1.00 0.00 C ATOM 116 CD1 TRP A 10 10.865 10.167 -7.137 1.00 0.00 C ATOM 117 CD2 TRP A 10 10.571 9.665 -9.275 1.00 0.00 C ATOM 118 NE1 TRP A 10 11.846 10.822 -7.853 1.00 0.00 N ATOM 119 CE2 TRP A 10 11.662 10.507 -9.194 1.00 0.00 C ATOM 120 CE3 TRP A 10 10.122 9.163 -10.509 1.00 0.00 C ATOM 121 CZ2 TRP A 10 12.394 10.921 -10.314 1.00 0.00 C ATOM 122 CZ3 TRP A 10 10.866 9.585 -11.617 1.00 0.00 C ATOM 123 CH2 TRP A 10 11.965 10.432 -11.553 1.00 0.00 C ATOM 0 H TRP A 10 7.317 6.888 -6.612 1.00 0.00 H new ATOM 0 HA TRP A 10 9.091 6.877 -8.747 1.00 0.00 H new ATOM 0 HB2 TRP A 10 8.013 8.862 -8.171 1.00 0.00 H new ATOM 0 HB3 TRP A 10 8.589 8.814 -6.516 1.00 0.00 H new ATOM 0 HD1 TRP A 10 10.756 10.223 -6.064 1.00 0.00 H new ATOM 0 HE1 TRP A 10 12.572 11.426 -7.469 1.00 0.00 H new ATOM 0 HE3 TRP A 10 9.271 8.504 -10.595 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 13.244 11.582 -10.226 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 10.564 9.227 -12.590 1.00 0.00 H new ATOM 0 HH2 TRP A 10 12.487 10.712 -12.456 1.00 0.00 H new ATOM 134 N ARG A 11 10.446 6.207 -5.872 1.00 0.00 N ATOM 135 CA ARG A 11 11.663 5.762 -5.214 1.00 0.00 C ATOM 136 C ARG A 11 11.772 4.237 -5.276 1.00 0.00 C ATOM 137 O ARG A 11 12.793 3.701 -5.704 1.00 0.00 O ATOM 138 CB ARG A 11 11.694 6.210 -3.751 1.00 0.00 C ATOM 139 CG ARG A 11 11.502 7.723 -3.637 1.00 0.00 C ATOM 140 CD ARG A 11 12.691 8.473 -4.243 1.00 0.00 C ATOM 141 NE ARG A 11 12.630 9.904 -3.870 1.00 0.00 N ATOM 142 CZ ARG A 11 13.522 10.831 -4.279 1.00 0.00 C ATOM 143 NH1 ARG A 11 14.553 10.484 -5.078 1.00 0.00 N ATOM 144 NH2 ARG A 11 13.372 12.082 -3.884 1.00 0.00 N ATOM 0 H ARG A 11 9.604 6.146 -5.299 1.00 0.00 H new ATOM 0 HA ARG A 11 12.507 6.212 -5.737 1.00 0.00 H new ATOM 0 HB2 ARG A 11 10.910 5.697 -3.193 1.00 0.00 H new ATOM 0 HB3 ARG A 11 12.645 5.925 -3.300 1.00 0.00 H new ATOM 0 HG2 ARG A 11 10.584 8.016 -4.147 1.00 0.00 H new ATOM 0 HG3 ARG A 11 11.388 8.001 -2.589 1.00 0.00 H new ATOM 0 HD2 ARG A 11 13.625 8.036 -3.890 1.00 0.00 H new ATOM 0 HD3 ARG A 11 12.681 8.371 -5.328 1.00 0.00 H new ATOM 0 HE ARG A 11 11.866 10.209 -3.266 1.00 0.00 H new ATOM 0 HH11 ARG A 11 14.663 9.515 -5.377 1.00 0.00 H new ATOM 0 HH12 ARG A 11 15.223 11.191 -5.383 1.00 0.00 H new ATOM 0 HH21 ARG A 11 12.591 12.336 -3.279 1.00 0.00 H new ATOM 0 HH22 ARG A 11 14.037 12.795 -4.184 1.00 0.00 H new ATOM 158 N CYS A 12 10.706 3.581 -4.841 1.00 0.00 N ATOM 159 CA CYS A 12 10.670 2.129 -4.841 1.00 0.00 C ATOM 160 C CYS A 12 10.903 1.642 -6.273 1.00 0.00 C ATOM 161 O CYS A 12 10.275 2.134 -7.210 1.00 0.00 O ATOM 162 CB CYS A 12 9.355 1.596 -4.265 1.00 0.00 C ATOM 163 SG CYS A 12 8.867 -0.060 -4.873 1.00 0.00 S ATOM 0 H CYS A 12 9.861 4.029 -4.486 1.00 0.00 H new ATOM 0 HA CYS A 12 11.458 1.744 -4.194 1.00 0.00 H new ATOM 0 HB2 CYS A 12 9.439 1.559 -3.179 1.00 0.00 H new ATOM 0 HB3 CYS A 12 8.559 2.303 -4.499 1.00 0.00 H new HETATM 168 N NH2 A 13 11.785 0.708 -6.395 1.00 0.00 N TER 171 NH2 A 13