USER MOD reduce.3.24.130724 H: found=0, std=0, add=78, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 80 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+ -115:sc= 0.0803 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0.127 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -6.742 5.486 -5.490 1.00 0.00 N ATOM 2 CA GLY A 1 -6.744 4.572 -4.324 1.00 0.00 C ATOM 3 C GLY A 1 -5.348 4.326 -3.856 1.00 0.00 C ATOM 4 O GLY A 1 -4.387 4.479 -4.607 1.00 0.00 O ATOM 0 H1 GLY A 1 -7.215 6.376 -5.234 1.00 0.00 H new ATOM 0 H2 GLY A 1 -5.761 5.684 -5.774 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.248 5.040 -6.282 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.335 5.004 -3.516 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.216 3.627 -4.595 1.00 0.00 H new ATOM 10 N CYS A 2 -5.201 3.927 -2.573 1.00 0.00 N ATOM 11 CA CYS A 2 -3.912 3.635 -1.992 1.00 0.00 C ATOM 12 C CYS A 2 -3.681 2.179 -2.224 1.00 0.00 C ATOM 13 O CYS A 2 -2.759 1.795 -2.933 1.00 0.00 O ATOM 14 CB CYS A 2 -3.840 3.958 -0.473 1.00 0.00 C ATOM 15 SG CYS A 2 -2.149 4.092 0.209 1.00 0.00 S ATOM 0 H CYS A 2 -5.983 3.805 -1.929 1.00 0.00 H new ATOM 0 HA CYS A 2 -3.148 4.260 -2.455 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -4.364 4.896 -0.291 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -4.376 3.182 0.074 1.00 0.00 H new ATOM 20 N CYS A 3 -4.552 1.325 -1.644 1.00 0.00 N ATOM 21 CA CYS A 3 -4.368 -0.103 -1.487 1.00 0.00 C ATOM 22 C CYS A 3 -4.360 -0.887 -2.775 1.00 0.00 C ATOM 23 O CYS A 3 -4.156 -2.097 -2.773 1.00 0.00 O ATOM 24 CB CYS A 3 -5.494 -0.711 -0.621 1.00 0.00 C ATOM 25 SG CYS A 3 -5.663 0.120 0.987 1.00 0.00 S ATOM 0 H CYS A 3 -5.441 1.646 -1.259 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.386 -0.187 -1.022 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.439 -0.645 -1.161 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.292 -1.770 -0.459 1.00 0.00 H new ATOM 30 N SER A 4 -4.585 -0.217 -3.914 1.00 0.00 N ATOM 31 CA SER A 4 -4.491 -0.758 -5.234 1.00 0.00 C ATOM 32 C SER A 4 -3.046 -0.735 -5.669 1.00 0.00 C ATOM 33 O SER A 4 -2.608 -1.582 -6.443 1.00 0.00 O ATOM 34 CB SER A 4 -5.323 0.135 -6.186 1.00 0.00 C ATOM 35 OG SER A 4 -5.330 1.487 -5.716 1.00 0.00 O ATOM 0 H SER A 4 -4.850 0.768 -3.915 1.00 0.00 H new ATOM 0 HA SER A 4 -4.865 -1.782 -5.255 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.905 0.094 -7.192 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.344 -0.241 -6.249 1.00 0.00 H new ATOM 0 HG SER A 4 -5.858 2.043 -6.327 1.00 0.00 H new ATOM 41 N ASP A 5 -2.265 0.256 -5.184 1.00 0.00 N ATOM 42 CA ASP A 5 -0.900 0.468 -5.593 1.00 0.00 C ATOM 43 C ASP A 5 -0.073 -0.485 -4.762 1.00 0.00 C ATOM 44 O ASP A 5 -0.316 -0.555 -3.557 1.00 0.00 O ATOM 45 CB ASP A 5 -0.454 1.932 -5.318 1.00 0.00 C ATOM 46 CG ASP A 5 0.979 2.219 -5.773 1.00 0.00 C ATOM 47 OD1 ASP A 5 1.202 2.324 -7.008 1.00 0.00 O ATOM 48 OD2 ASP A 5 1.867 2.327 -4.887 1.00 0.00 O ATOM 0 H ASP A 5 -2.590 0.928 -4.489 1.00 0.00 H new ATOM 0 HA ASP A 5 -0.780 0.295 -6.662 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -1.134 2.614 -5.828 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -0.538 2.137 -4.251 1.00 0.00 H new ATOM 53 N PRO A 6 0.902 -1.232 -5.288 1.00 0.00 N ATOM 54 CA PRO A 6 1.410 -2.419 -4.617 1.00 0.00 C ATOM 55 C PRO A 6 2.210 -2.054 -3.398 1.00 0.00 C ATOM 56 O PRO A 6 2.318 -2.881 -2.495 1.00 0.00 O ATOM 57 CB PRO A 6 2.280 -3.136 -5.667 1.00 0.00 C ATOM 58 CG PRO A 6 2.532 -2.094 -6.764 1.00 0.00 C ATOM 59 CD PRO A 6 1.284 -1.215 -6.697 1.00 0.00 C ATOM 0 HA PRO A 6 0.603 -3.059 -4.259 1.00 0.00 H new ATOM 0 HB2 PRO A 6 3.217 -3.483 -5.231 1.00 0.00 H new ATOM 0 HB3 PRO A 6 1.771 -4.013 -6.067 1.00 0.00 H new ATOM 0 HG2 PRO A 6 3.440 -1.521 -6.575 1.00 0.00 H new ATOM 0 HG3 PRO A 6 2.646 -2.559 -7.743 1.00 0.00 H new ATOM 0 HD2 PRO A 6 1.493 -0.202 -7.040 1.00 0.00 H new ATOM 0 HD3 PRO A 6 0.487 -1.607 -7.329 1.00 0.00 H new ATOM 67 N ARG A 7 2.754 -0.820 -3.361 1.00 0.00 N ATOM 68 CA ARG A 7 3.566 -0.308 -2.285 1.00 0.00 C ATOM 69 C ARG A 7 2.718 0.015 -1.086 1.00 0.00 C ATOM 70 O ARG A 7 3.222 0.084 0.033 1.00 0.00 O ATOM 71 CB ARG A 7 4.297 0.994 -2.686 1.00 0.00 C ATOM 72 CG ARG A 7 5.198 0.835 -3.924 1.00 0.00 C ATOM 73 CD ARG A 7 5.882 2.145 -4.353 1.00 0.00 C ATOM 74 NE ARG A 7 4.822 3.115 -4.784 1.00 0.00 N ATOM 75 CZ ARG A 7 5.088 4.414 -5.122 1.00 0.00 C ATOM 76 NH1 ARG A 7 6.361 4.903 -5.096 1.00 0.00 N ATOM 77 NH2 ARG A 7 4.054 5.229 -5.488 1.00 0.00 N ATOM 0 H ARG A 7 2.624 -0.145 -4.115 1.00 0.00 H new ATOM 0 HA ARG A 7 4.292 -1.087 -2.054 1.00 0.00 H new ATOM 0 HB2 ARG A 7 3.558 1.771 -2.882 1.00 0.00 H new ATOM 0 HB3 ARG A 7 4.903 1.335 -1.846 1.00 0.00 H new ATOM 0 HG2 ARG A 7 5.962 0.086 -3.715 1.00 0.00 H new ATOM 0 HG3 ARG A 7 4.600 0.457 -4.753 1.00 0.00 H new ATOM 0 HD2 ARG A 7 6.461 2.558 -3.527 1.00 0.00 H new ATOM 0 HD3 ARG A 7 6.580 1.959 -5.169 1.00 0.00 H new ATOM 0 HE ARG A 7 3.856 2.790 -4.827 1.00 0.00 H new ATOM 0 HH11 ARG A 7 7.134 4.297 -4.821 1.00 0.00 H new ATOM 0 HH12 ARG A 7 6.540 5.874 -5.351 1.00 0.00 H new ATOM 0 HH21 ARG A 7 3.101 4.866 -5.506 1.00 0.00 H new ATOM 0 HH22 ARG A 7 4.235 6.200 -5.743 1.00 0.00 H new ATOM 91 N CYS A 8 1.405 0.225 -1.299 1.00 0.00 N ATOM 92 CA CYS A 8 0.476 0.506 -0.232 1.00 0.00 C ATOM 93 C CYS A 8 -0.300 -0.756 0.026 1.00 0.00 C ATOM 94 O CYS A 8 -0.669 -1.046 1.162 1.00 0.00 O ATOM 95 CB CYS A 8 -0.476 1.667 -0.606 1.00 0.00 C ATOM 96 SG CYS A 8 -1.581 2.212 0.741 1.00 0.00 S ATOM 0 H CYS A 8 0.976 0.201 -2.224 1.00 0.00 H new ATOM 0 HA CYS A 8 1.014 0.819 0.663 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.122 2.518 -0.934 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.086 1.359 -1.456 1.00 0.00 H new ATOM 101 N ALA A 9 -0.551 -1.563 -1.031 1.00 0.00 N ATOM 102 CA ALA A 9 -1.335 -2.778 -0.996 1.00 0.00 C ATOM 103 C ALA A 9 -0.882 -3.754 0.046 1.00 0.00 C ATOM 104 O ALA A 9 -1.708 -4.361 0.719 1.00 0.00 O ATOM 105 CB ALA A 9 -1.330 -3.538 -2.333 1.00 0.00 C ATOM 0 H ALA A 9 -0.188 -1.359 -1.962 1.00 0.00 H new ATOM 0 HA ALA A 9 -2.336 -2.417 -0.762 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -1.936 -4.440 -2.241 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -1.743 -2.901 -3.115 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -0.307 -3.813 -2.592 1.00 0.00 H new ATOM 111 N TRP A 10 0.449 -3.914 0.229 1.00 0.00 N ATOM 112 CA TRP A 10 0.973 -4.849 1.208 1.00 0.00 C ATOM 113 C TRP A 10 0.725 -4.361 2.615 1.00 0.00 C ATOM 114 O TRP A 10 0.665 -5.158 3.546 1.00 0.00 O ATOM 115 CB TRP A 10 2.489 -5.176 1.043 1.00 0.00 C ATOM 116 CG TRP A 10 3.464 -4.043 1.325 1.00 0.00 C ATOM 117 CD1 TRP A 10 3.898 -3.063 0.484 1.00 0.00 C ATOM 118 CD2 TRP A 10 4.055 -3.761 2.608 1.00 0.00 C ATOM 119 NE1 TRP A 10 4.689 -2.165 1.156 1.00 0.00 N ATOM 120 CE2 TRP A 10 4.819 -2.584 2.459 1.00 0.00 C ATOM 121 CE3 TRP A 10 3.964 -4.408 3.838 1.00 0.00 C ATOM 122 CZ2 TRP A 10 5.506 -2.035 3.538 1.00 0.00 C ATOM 123 CZ3 TRP A 10 4.650 -3.851 4.925 1.00 0.00 C ATOM 124 CH2 TRP A 10 5.412 -2.683 4.777 1.00 0.00 C ATOM 0 H TRP A 10 1.162 -3.404 -0.292 1.00 0.00 H new ATOM 0 HA TRP A 10 0.427 -5.774 1.023 1.00 0.00 H new ATOM 0 HB2 TRP A 10 2.732 -6.008 1.704 1.00 0.00 H new ATOM 0 HB3 TRP A 10 2.654 -5.522 0.023 1.00 0.00 H new ATOM 0 HD1 TRP A 10 3.653 -3.001 -0.566 1.00 0.00 H new ATOM 0 HE1 TRP A 10 5.110 -1.327 0.756 1.00 0.00 H new ATOM 0 HE3 TRP A 10 3.383 -5.311 3.950 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 6.094 -1.136 3.424 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 4.591 -4.328 5.892 1.00 0.00 H new ATOM 0 HH2 TRP A 10 5.934 -2.277 5.631 1.00 0.00 H new ATOM 135 N ARG A 11 0.580 -3.028 2.795 1.00 0.00 N ATOM 136 CA ARG A 11 0.383 -2.416 4.085 1.00 0.00 C ATOM 137 C ARG A 11 -1.067 -2.540 4.437 1.00 0.00 C ATOM 138 O ARG A 11 -1.420 -2.785 5.587 1.00 0.00 O ATOM 139 CB ARG A 11 0.739 -0.909 4.111 1.00 0.00 C ATOM 140 CG ARG A 11 2.152 -0.613 3.585 1.00 0.00 C ATOM 141 CD ARG A 11 2.619 0.832 3.820 1.00 0.00 C ATOM 142 NE ARG A 11 1.653 1.782 3.174 1.00 0.00 N ATOM 143 CZ ARG A 11 1.798 3.140 3.251 1.00 0.00 C ATOM 144 NH1 ARG A 11 2.872 3.698 3.880 1.00 0.00 N ATOM 145 NH2 ARG A 11 0.850 3.950 2.691 1.00 0.00 N ATOM 0 H ARG A 11 0.600 -2.358 2.026 1.00 0.00 H new ATOM 0 HA ARG A 11 1.041 -2.925 4.789 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.013 -0.360 3.512 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.654 -0.539 5.133 1.00 0.00 H new ATOM 0 HG2 ARG A 11 2.856 -1.293 4.064 1.00 0.00 H new ATOM 0 HG3 ARG A 11 2.182 -0.824 2.516 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.685 1.035 4.889 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.617 0.975 3.406 1.00 0.00 H new ATOM 0 HE ARG A 11 0.859 1.401 2.659 1.00 0.00 H new ATOM 0 HH11 ARG A 11 3.583 3.101 4.302 1.00 0.00 H new ATOM 0 HH12 ARG A 11 2.964 4.713 3.928 1.00 0.00 H new ATOM 0 HH21 ARG A 11 0.043 3.541 2.221 1.00 0.00 H new ATOM 0 HH22 ARG A 11 0.950 4.964 2.744 1.00 0.00 H new ATOM 159 N CYS A 12 -1.945 -2.364 3.426 1.00 0.00 N ATOM 160 CA CYS A 12 -3.365 -2.544 3.613 1.00 0.00 C ATOM 161 C CYS A 12 -3.677 -4.034 3.846 1.00 0.00 C ATOM 162 O CYS A 12 -4.366 -4.390 4.807 1.00 0.00 O ATOM 163 CB CYS A 12 -4.226 -2.088 2.413 1.00 0.00 C ATOM 164 SG CYS A 12 -3.942 -0.357 1.945 1.00 0.00 S ATOM 0 H CYS A 12 -1.676 -2.097 2.479 1.00 0.00 H new ATOM 0 HA CYS A 12 -3.620 -1.921 4.471 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -4.013 -2.729 1.557 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -5.279 -2.223 2.658 1.00 0.00 H new HETATM 169 N NH2 A 13 -3.180 -4.912 2.929 1.00 0.00 N TER 172 NH2 A 13