USER MOD reduce.3.24.130724 H: found=0, std=0, add=68, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 70 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+ -121:sc= 0.114 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -1.048 4.862 -0.558 1.00 0.00 N ATOM 2 CA GLY A 1 0.377 4.690 -0.225 1.00 0.00 C ATOM 3 C GLY A 1 1.194 5.899 -0.609 1.00 0.00 C ATOM 4 O GLY A 1 0.652 6.877 -1.122 1.00 0.00 O ATOM 0 H1 GLY A 1 -1.619 4.777 0.307 1.00 0.00 H new ATOM 0 H2 GLY A 1 -1.195 5.802 -0.979 1.00 0.00 H new ATOM 0 H3 GLY A 1 -1.337 4.129 -1.237 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.480 4.507 0.844 1.00 0.00 H new ATOM 0 HA3 GLY A 1 0.766 3.811 -0.738 1.00 0.00 H new ATOM 10 N PHE A 2 2.491 5.842 -0.362 1.00 0.00 N ATOM 11 CA PHE A 2 3.379 6.928 -0.706 1.00 0.00 C ATOM 12 C PHE A 2 4.577 6.392 -1.435 1.00 0.00 C ATOM 13 O PHE A 2 5.596 6.059 -0.828 1.00 0.00 O ATOM 14 CB PHE A 2 3.860 7.691 0.531 1.00 0.00 C ATOM 15 CG PHE A 2 2.780 8.394 1.304 1.00 0.00 C ATOM 16 CD1 PHE A 2 2.175 7.779 2.389 1.00 0.00 C ATOM 17 CD2 PHE A 2 2.380 9.673 0.956 1.00 0.00 C ATOM 18 CE1 PHE A 2 1.190 8.426 3.109 1.00 0.00 C ATOM 19 CE2 PHE A 2 1.395 10.324 1.671 1.00 0.00 C ATOM 20 CZ PHE A 2 0.799 9.700 2.750 1.00 0.00 C ATOM 0 H PHE A 2 2.951 5.046 0.079 1.00 0.00 H new ATOM 0 HA PHE A 2 2.818 7.616 -1.338 1.00 0.00 H new ATOM 0 HB2 PHE A 2 4.366 6.992 1.197 1.00 0.00 H new ATOM 0 HB3 PHE A 2 4.601 8.427 0.220 1.00 0.00 H new ATOM 0 HD1 PHE A 2 2.477 6.782 2.675 1.00 0.00 H new ATOM 0 HD2 PHE A 2 2.844 10.167 0.115 1.00 0.00 H new ATOM 0 HE1 PHE A 2 0.726 7.936 3.952 1.00 0.00 H new ATOM 0 HE2 PHE A 2 1.090 11.321 1.387 1.00 0.00 H new ATOM 0 HZ PHE A 2 0.029 10.208 3.311 1.00 0.00 H new ATOM 30 N ARG A 3 4.453 6.275 -2.717 1.00 0.00 N ATOM 31 CA ARG A 3 5.557 5.845 -3.530 1.00 0.00 C ATOM 32 C ARG A 3 5.857 6.880 -4.587 1.00 0.00 C ATOM 33 O ARG A 3 5.308 6.853 -5.688 1.00 0.00 O ATOM 34 CB ARG A 3 5.289 4.474 -4.148 1.00 0.00 C ATOM 35 CG ARG A 3 5.197 3.356 -3.109 1.00 0.00 C ATOM 36 CD ARG A 3 4.959 1.999 -3.747 1.00 0.00 C ATOM 37 NE ARG A 3 3.572 1.817 -4.183 1.00 0.00 N ATOM 38 CZ ARG A 3 3.197 1.063 -5.221 1.00 0.00 C ATOM 39 NH1 ARG A 3 4.111 0.426 -5.951 1.00 0.00 N ATOM 40 NH2 ARG A 3 1.910 0.946 -5.525 1.00 0.00 N ATOM 0 H ARG A 3 3.595 6.471 -3.232 1.00 0.00 H new ATOM 0 HA ARG A 3 6.436 5.742 -2.894 1.00 0.00 H new ATOM 0 HB2 ARG A 3 4.359 4.513 -4.715 1.00 0.00 H new ATOM 0 HB3 ARG A 3 6.084 4.239 -4.856 1.00 0.00 H new ATOM 0 HG2 ARG A 3 6.119 3.326 -2.528 1.00 0.00 H new ATOM 0 HG3 ARG A 3 4.388 3.575 -2.412 1.00 0.00 H new ATOM 0 HD2 ARG A 3 5.623 1.883 -4.603 1.00 0.00 H new ATOM 0 HD3 ARG A 3 5.218 1.216 -3.034 1.00 0.00 H new ATOM 0 HE ARG A 3 2.842 2.299 -3.658 1.00 0.00 H new ATOM 0 HH11 ARG A 3 5.100 0.513 -5.719 1.00 0.00 H new ATOM 0 HH12 ARG A 3 3.822 -0.149 -6.742 1.00 0.00 H new ATOM 0 HH21 ARG A 3 1.208 1.431 -4.967 1.00 0.00 H new ATOM 0 HH22 ARG A 3 1.623 0.371 -6.317 1.00 0.00 H new ATOM 54 N SER A 4 6.691 7.822 -4.221 1.00 0.00 N ATOM 55 CA SER A 4 7.116 8.874 -5.119 1.00 0.00 C ATOM 56 C SER A 4 8.557 9.248 -4.812 1.00 0.00 C ATOM 57 O SER A 4 8.969 9.216 -3.649 1.00 0.00 O ATOM 58 CB SER A 4 6.209 10.099 -4.964 1.00 0.00 C ATOM 59 OG SER A 4 4.852 9.768 -5.225 1.00 0.00 O ATOM 0 H SER A 4 7.098 7.883 -3.288 1.00 0.00 H new ATOM 0 HA SER A 4 7.047 8.519 -6.147 1.00 0.00 H new ATOM 0 HB2 SER A 4 6.301 10.498 -3.954 1.00 0.00 H new ATOM 0 HB3 SER A 4 6.533 10.884 -5.648 1.00 0.00 H new ATOM 0 HG SER A 4 4.294 10.566 -5.118 1.00 0.00 H new ATOM 65 N PRO A 5 9.350 9.615 -5.833 1.00 0.00 N ATOM 66 CA PRO A 5 10.768 9.968 -5.646 1.00 0.00 C ATOM 67 C PRO A 5 10.947 11.365 -5.038 1.00 0.00 C ATOM 68 O PRO A 5 11.903 12.078 -5.344 1.00 0.00 O ATOM 69 CB PRO A 5 11.309 9.941 -7.075 1.00 0.00 C ATOM 70 CG PRO A 5 10.141 10.309 -7.922 1.00 0.00 C ATOM 71 CD PRO A 5 8.937 9.713 -7.249 1.00 0.00 C ATOM 0 HA PRO A 5 11.276 9.293 -4.958 1.00 0.00 H new ATOM 0 HB2 PRO A 5 12.130 10.647 -7.202 1.00 0.00 H new ATOM 0 HB3 PRO A 5 11.693 8.955 -7.335 1.00 0.00 H new ATOM 0 HG2 PRO A 5 10.045 11.392 -8.006 1.00 0.00 H new ATOM 0 HG3 PRO A 5 10.255 9.920 -8.934 1.00 0.00 H new ATOM 0 HD2 PRO A 5 8.056 10.344 -7.368 1.00 0.00 H new ATOM 0 HD3 PRO A 5 8.687 8.736 -7.663 1.00 0.00 H new ATOM 79 N CYS A 6 10.043 11.719 -4.151 1.00 0.00 N ATOM 80 CA CYS A 6 10.074 12.993 -3.464 1.00 0.00 C ATOM 81 C CYS A 6 9.169 12.931 -2.258 1.00 0.00 C ATOM 82 O CYS A 6 8.554 13.914 -1.885 1.00 0.00 O ATOM 83 CB CYS A 6 9.571 14.087 -4.399 1.00 0.00 C ATOM 84 SG CYS A 6 7.968 13.697 -5.194 1.00 0.00 S ATOM 0 H CYS A 6 9.258 11.125 -3.883 1.00 0.00 H new ATOM 0 HA CYS A 6 11.096 13.212 -3.154 1.00 0.00 H new ATOM 0 HB2 CYS A 6 9.471 15.015 -3.837 1.00 0.00 H new ATOM 0 HB3 CYS A 6 10.318 14.262 -5.174 1.00 0.00 H new ATOM 89 N ALA A 7 9.125 11.801 -1.613 1.00 0.00 N ATOM 90 CA ALA A 7 8.199 11.631 -0.521 1.00 0.00 C ATOM 91 C ALA A 7 8.895 11.640 0.810 1.00 0.00 C ATOM 92 O ALA A 7 10.038 11.203 0.928 1.00 0.00 O ATOM 93 CB ALA A 7 7.382 10.358 -0.704 1.00 0.00 C ATOM 0 H ALA A 7 9.710 10.991 -1.817 1.00 0.00 H new ATOM 0 HA ALA A 7 7.518 12.482 -0.531 1.00 0.00 H new ATOM 0 HB1 ALA A 7 6.689 10.247 0.130 1.00 0.00 H new ATOM 0 HB2 ALA A 7 6.821 10.417 -1.637 1.00 0.00 H new ATOM 0 HB3 ALA A 7 8.051 9.498 -0.737 1.00 0.00 H new ATOM 99 N PRO A 8 8.218 12.159 1.834 1.00 0.00 N ATOM 100 CA PRO A 8 6.876 12.755 1.699 1.00 0.00 C ATOM 101 C PRO A 8 6.904 14.291 1.513 1.00 0.00 C ATOM 102 O PRO A 8 6.118 15.004 2.139 1.00 0.00 O ATOM 103 CB PRO A 8 6.267 12.414 3.050 1.00 0.00 C ATOM 104 CG PRO A 8 7.412 12.523 4.008 1.00 0.00 C ATOM 105 CD PRO A 8 8.661 12.147 3.235 1.00 0.00 C ATOM 0 HA PRO A 8 6.340 12.385 0.825 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.464 13.103 3.310 1.00 0.00 H new ATOM 0 HB3 PRO A 8 5.840 11.411 3.052 1.00 0.00 H new ATOM 0 HG2 PRO A 8 7.491 13.536 4.403 1.00 0.00 H new ATOM 0 HG3 PRO A 8 7.269 11.858 4.860 1.00 0.00 H new ATOM 0 HD2 PRO A 8 9.468 12.859 3.406 1.00 0.00 H new ATOM 0 HD3 PRO A 8 9.034 11.166 3.529 1.00 0.00 H new ATOM 113 N PHE A 9 7.777 14.802 0.632 1.00 0.00 N ATOM 114 CA PHE A 9 7.891 16.257 0.465 1.00 0.00 C ATOM 115 C PHE A 9 7.937 16.707 -1.006 1.00 0.00 C ATOM 116 O PHE A 9 9.013 16.959 -1.554 1.00 0.00 O ATOM 117 CB PHE A 9 9.128 16.794 1.194 1.00 0.00 C ATOM 118 CG PHE A 9 9.166 16.486 2.660 1.00 0.00 C ATOM 119 CD1 PHE A 9 8.611 17.355 3.583 1.00 0.00 C ATOM 120 CD2 PHE A 9 9.767 15.331 3.114 1.00 0.00 C ATOM 121 CE1 PHE A 9 8.657 17.077 4.934 1.00 0.00 C ATOM 122 CE2 PHE A 9 9.814 15.044 4.467 1.00 0.00 C ATOM 123 CZ PHE A 9 9.260 15.919 5.377 1.00 0.00 C ATOM 0 H PHE A 9 8.397 14.248 0.041 1.00 0.00 H new ATOM 0 HA PHE A 9 6.984 16.673 0.903 1.00 0.00 H new ATOM 0 HB2 PHE A 9 10.020 16.379 0.725 1.00 0.00 H new ATOM 0 HB3 PHE A 9 9.172 17.875 1.061 1.00 0.00 H new ATOM 0 HD1 PHE A 9 8.136 18.263 3.242 1.00 0.00 H new ATOM 0 HD2 PHE A 9 10.206 14.643 2.406 1.00 0.00 H new ATOM 0 HE1 PHE A 9 8.221 17.765 5.643 1.00 0.00 H new ATOM 0 HE2 PHE A 9 10.285 14.135 4.810 1.00 0.00 H new ATOM 0 HZ PHE A 9 9.298 15.698 6.433 1.00 0.00 H new ATOM 133 N CYS A 10 6.780 16.762 -1.641 1.00 0.00 N ATOM 134 CA CYS A 10 6.647 17.332 -2.986 1.00 0.00 C ATOM 135 C CYS A 10 5.193 17.675 -3.291 1.00 0.00 C ATOM 136 O CYS A 10 4.438 16.847 -3.801 1.00 0.00 O ATOM 137 CB CYS A 10 7.230 16.415 -4.071 1.00 0.00 C ATOM 138 SG CYS A 10 6.604 14.698 -4.068 1.00 0.00 S ATOM 0 H CYS A 10 5.905 16.416 -1.248 1.00 0.00 H new ATOM 0 HA CYS A 10 7.231 18.252 -2.998 1.00 0.00 H new ATOM 0 HB2 CYS A 10 7.023 16.857 -5.046 1.00 0.00 H new ATOM 0 HB3 CYS A 10 8.314 16.389 -3.956 1.00 0.00 H new HETATM 143 N NH2 A 11 4.794 18.890 -2.958 1.00 0.00 N TER 146 NH2 A 11