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 -80:sc= 1.25 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.270 -0.373 1.111 1.00 0.00 N ATOM 2 CA GLY A 1 1.532 -0.278 -0.315 1.00 0.00 C ATOM 3 C GLY A 1 2.060 1.109 -0.685 1.00 0.00 C ATOM 4 O GLY A 1 1.321 1.937 -1.217 1.00 0.00 O ATOM 0 H1 GLY A 1 0.913 -1.324 1.336 1.00 0.00 H new ATOM 0 H2 GLY A 1 2.150 -0.200 1.638 1.00 0.00 H new ATOM 0 H3 GLY A 1 0.560 0.337 1.381 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.258 -1.037 -0.606 1.00 0.00 H new ATOM 0 HA3 GLY A 1 0.617 -0.483 -0.871 1.00 0.00 H new ATOM 9 N CYS A 2 3.333 1.321 -0.389 1.00 0.00 N ATOM 10 CA CYS A 2 3.968 2.594 -0.684 1.00 0.00 C ATOM 11 C CYS A 2 4.346 2.611 -2.166 1.00 0.00 C ATOM 12 O CYS A 2 4.254 3.647 -2.823 1.00 0.00 O ATOM 13 CB CYS A 2 5.179 2.846 0.218 1.00 0.00 C ATOM 14 SG CYS A 2 5.857 4.543 0.137 1.00 0.00 S ATOM 0 H CYS A 2 3.943 0.632 0.052 1.00 0.00 H new ATOM 0 HA CYS A 2 3.271 3.406 -0.479 1.00 0.00 H new ATOM 0 HB2 CYS A 2 4.897 2.631 1.249 1.00 0.00 H new ATOM 0 HB3 CYS A 2 5.967 2.142 -0.050 1.00 0.00 H new ATOM 19 N CYS A 3 4.766 1.451 -2.649 1.00 0.00 N ATOM 20 CA CYS A 3 5.159 1.318 -4.042 1.00 0.00 C ATOM 21 C CYS A 3 3.900 1.398 -4.907 1.00 0.00 C ATOM 22 O CYS A 3 3.983 1.386 -6.134 1.00 0.00 O ATOM 23 CB CYS A 3 5.941 0.026 -4.289 1.00 0.00 C ATOM 24 SG CYS A 3 6.796 -0.057 -5.904 1.00 0.00 S ATOM 0 H CYS A 3 4.843 0.594 -2.101 1.00 0.00 H new ATOM 0 HA CYS A 3 5.834 2.130 -4.310 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.680 -0.092 -3.496 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.255 -0.817 -4.213 1.00 0.00 H new ATOM 29 N SER A 4 2.762 1.476 -4.232 1.00 0.00 N ATOM 30 CA SER A 4 1.486 1.557 -4.923 1.00 0.00 C ATOM 31 C SER A 4 1.247 2.986 -5.416 1.00 0.00 C ATOM 32 O SER A 4 0.708 3.190 -6.503 1.00 0.00 O ATOM 33 CB SER A 4 0.339 1.110 -4.016 1.00 0.00 C ATOM 34 OG SER A 4 -0.196 2.192 -3.259 1.00 0.00 O ATOM 0 H SER A 4 2.697 1.485 -3.214 1.00 0.00 H new ATOM 0 HA SER A 4 1.519 0.884 -5.780 1.00 0.00 H new ATOM 0 HB2 SER A 4 -0.451 0.666 -4.622 1.00 0.00 H new ATOM 0 HB3 SER A 4 0.694 0.334 -3.338 1.00 0.00 H new ATOM 0 HG SER A 4 0.383 2.371 -2.489 1.00 0.00 H new ATOM 40 N ASP A 5 1.661 3.938 -4.593 1.00 0.00 N ATOM 41 CA ASP A 5 1.499 5.341 -4.931 1.00 0.00 C ATOM 42 C ASP A 5 2.666 5.786 -5.816 1.00 0.00 C ATOM 43 O ASP A 5 3.783 5.293 -5.670 1.00 0.00 O ATOM 44 CB ASP A 5 1.499 6.214 -3.674 1.00 0.00 C ATOM 45 CG ASP A 5 0.137 6.366 -2.992 1.00 0.00 C ATOM 46 OD1 ASP A 5 -0.351 5.276 -2.504 1.00 0.00 O ATOM 47 OD2 ASP A 5 -0.427 7.468 -2.931 1.00 0.00 O ATOM 0 H ASP A 5 2.108 3.765 -3.693 1.00 0.00 H new ATOM 0 HA ASP A 5 0.547 5.455 -5.449 1.00 0.00 H new ATOM 0 HB2 ASP A 5 2.203 5.792 -2.957 1.00 0.00 H new ATOM 0 HB3 ASP A 5 1.869 7.205 -3.938 1.00 0.00 H new ATOM 52 N PRO A 6 2.358 6.739 -6.737 1.00 0.00 N ATOM 53 CA PRO A 6 3.368 7.255 -7.645 1.00 0.00 C ATOM 54 C PRO A 6 4.317 8.213 -6.921 1.00 0.00 C ATOM 55 O PRO A 6 5.469 8.372 -7.323 1.00 0.00 O ATOM 56 CB PRO A 6 2.586 7.926 -8.762 1.00 0.00 C ATOM 57 CG PRO A 6 1.191 8.166 -8.209 1.00 0.00 C ATOM 58 CD PRO A 6 1.046 7.346 -6.938 1.00 0.00 C ATOM 0 HA PRO A 6 4.015 6.473 -8.043 1.00 0.00 H new ATOM 0 HB2 PRO A 6 3.055 8.864 -9.058 1.00 0.00 H new ATOM 0 HB3 PRO A 6 2.551 7.293 -9.649 1.00 0.00 H new ATOM 0 HG2 PRO A 6 1.041 9.225 -7.999 1.00 0.00 H new ATOM 0 HG3 PRO A 6 0.436 7.875 -8.939 1.00 0.00 H new ATOM 0 HD2 PRO A 6 0.766 7.973 -6.092 1.00 0.00 H new ATOM 0 HD3 PRO A 6 0.270 6.587 -7.043 1.00 0.00 H new ATOM 66 N ARG A 7 3.798 8.826 -5.868 1.00 0.00 N ATOM 67 CA ARG A 7 4.585 9.765 -5.085 1.00 0.00 C ATOM 68 C ARG A 7 5.646 9.019 -4.273 1.00 0.00 C ATOM 69 O ARG A 7 6.515 9.639 -3.663 1.00 0.00 O ATOM 70 CB ARG A 7 3.697 10.568 -4.133 1.00 0.00 C ATOM 71 CG ARG A 7 4.316 11.933 -3.826 1.00 0.00 C ATOM 72 CD ARG A 7 3.425 12.739 -2.879 1.00 0.00 C ATOM 73 NE ARG A 7 2.204 13.184 -3.588 1.00 0.00 N ATOM 74 CZ ARG A 7 1.188 13.850 -3.000 1.00 0.00 C ATOM 75 NH1 ARG A 7 1.250 14.180 -1.693 1.00 0.00 N ATOM 76 NH2 ARG A 7 0.131 14.172 -3.723 1.00 0.00 N ATOM 0 H ARG A 7 2.842 8.691 -5.538 1.00 0.00 H new ATOM 0 HA ARG A 7 5.069 10.452 -5.779 1.00 0.00 H new ATOM 0 HB2 ARG A 7 2.711 10.704 -4.577 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.555 10.012 -3.206 1.00 0.00 H new ATOM 0 HG2 ARG A 7 5.300 11.797 -3.378 1.00 0.00 H new ATOM 0 HG3 ARG A 7 4.462 12.487 -4.753 1.00 0.00 H new ATOM 0 HD2 ARG A 7 3.153 12.131 -2.016 1.00 0.00 H new ATOM 0 HD3 ARG A 7 3.971 13.603 -2.500 1.00 0.00 H new ATOM 0 HE ARG A 7 2.126 12.974 -4.583 1.00 0.00 H new ATOM 0 HH11 ARG A 7 2.069 13.926 -1.141 1.00 0.00 H new ATOM 0 HH12 ARG A 7 0.477 14.683 -1.257 1.00 0.00 H new ATOM 0 HH21 ARG A 7 0.091 13.917 -4.710 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -0.646 14.675 -3.295 1.00 0.00 H new ATOM 90 N CYS A 8 5.541 7.698 -4.294 1.00 0.00 N ATOM 91 CA CYS A 8 6.482 6.862 -3.568 1.00 0.00 C ATOM 92 C CYS A 8 7.136 5.900 -4.562 1.00 0.00 C ATOM 93 O CYS A 8 8.346 5.682 -4.515 1.00 0.00 O ATOM 94 CB CYS A 8 5.804 6.117 -2.416 1.00 0.00 C ATOM 95 SG CYS A 8 6.781 4.739 -1.713 1.00 0.00 S ATOM 0 H CYS A 8 4.819 7.187 -4.802 1.00 0.00 H new ATOM 0 HA CYS A 8 7.249 7.487 -3.110 1.00 0.00 H new ATOM 0 HB2 CYS A 8 5.583 6.830 -1.621 1.00 0.00 H new ATOM 0 HB3 CYS A 8 4.850 5.725 -2.767 1.00 0.00 H new ATOM 100 N ALA A 9 6.308 5.352 -5.439 1.00 0.00 N ATOM 101 CA ALA A 9 6.791 4.419 -6.443 1.00 0.00 C ATOM 102 C ALA A 9 7.900 5.085 -7.260 1.00 0.00 C ATOM 103 O ALA A 9 8.705 4.404 -7.892 1.00 0.00 O ATOM 104 CB ALA A 9 5.623 3.956 -7.315 1.00 0.00 C ATOM 0 H ALA A 9 5.305 5.536 -5.475 1.00 0.00 H new ATOM 0 HA ALA A 9 7.216 3.533 -5.970 1.00 0.00 H new ATOM 0 HB1 ALA A 9 5.986 3.256 -8.068 1.00 0.00 H new ATOM 0 HB2 ALA A 9 4.877 3.464 -6.692 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.173 4.818 -7.808 1.00 0.00 H new ATOM 110 N TRP A 10 7.905 6.410 -7.221 1.00 0.00 N ATOM 111 CA TRP A 10 8.902 7.176 -7.952 1.00 0.00 C ATOM 112 C TRP A 10 10.277 6.586 -7.634 1.00 0.00 C ATOM 113 O TRP A 10 11.208 6.710 -8.429 1.00 0.00 O ATOM 114 CB TRP A 10 8.798 8.666 -7.619 1.00 0.00 C ATOM 115 CG TRP A 10 9.677 9.104 -6.447 1.00 0.00 C ATOM 116 CD1 TRP A 10 9.421 8.991 -5.136 1.00 0.00 C ATOM 117 CD2 TRP A 10 10.973 9.734 -6.532 1.00 0.00 C ATOM 118 NE1 TRP A 10 10.453 9.500 -4.373 1.00 0.00 N ATOM 119 CE2 TRP A 10 11.426 9.967 -5.250 1.00 0.00 C ATOM 120 CE3 TRP A 10 11.737 10.095 -7.656 1.00 0.00 C ATOM 121 CZ2 TRP A 10 12.658 10.569 -4.969 1.00 0.00 C ATOM 122 CZ3 TRP A 10 12.966 10.697 -7.358 1.00 0.00 C ATOM 123 CH2 TRP A 10 13.437 10.938 -6.073 1.00 0.00 C ATOM 0 H TRP A 10 7.236 6.972 -6.695 1.00 0.00 H new ATOM 0 HA TRP A 10 8.734 7.105 -9.027 1.00 0.00 H new ATOM 0 HB2 TRP A 10 9.071 9.245 -8.501 1.00 0.00 H new ATOM 0 HB3 TRP A 10 7.759 8.905 -7.390 1.00 0.00 H new ATOM 0 HD1 TRP A 10 8.521 8.556 -4.728 1.00 0.00 H new ATOM 0 HE1 TRP A 10 10.494 9.528 -3.354 1.00 0.00 H new ATOM 0 HE3 TRP A 10 11.403 9.922 -8.668 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 12.990 10.740 -3.956 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 13.592 10.995 -8.186 1.00 0.00 H new ATOM 0 HH2 TRP A 10 14.399 11.407 -5.926 1.00 0.00 H new ATOM 134 N ARG A 11 10.362 5.958 -6.471 1.00 0.00 N ATOM 135 CA ARG A 11 11.609 5.349 -6.038 1.00 0.00 C ATOM 136 C ARG A 11 11.396 3.864 -5.734 1.00 0.00 C ATOM 137 O ARG A 11 12.119 3.013 -6.247 1.00 0.00 O ATOM 138 CB ARG A 11 12.157 6.045 -4.791 1.00 0.00 C ATOM 139 CG ARG A 11 13.571 5.556 -4.468 1.00 0.00 C ATOM 140 CD ARG A 11 14.153 6.311 -3.272 1.00 0.00 C ATOM 141 NE ARG A 11 15.506 5.800 -2.960 1.00 0.00 N ATOM 142 CZ ARG A 11 16.275 6.262 -1.950 1.00 0.00 C ATOM 143 NH1 ARG A 11 15.831 7.253 -1.149 1.00 0.00 N ATOM 144 NH2 ARG A 11 17.468 5.728 -1.760 1.00 0.00 N ATOM 0 H ARG A 11 9.588 5.857 -5.815 1.00 0.00 H new ATOM 0 HA ARG A 11 12.331 5.458 -6.847 1.00 0.00 H new ATOM 0 HB2 ARG A 11 12.168 7.124 -4.947 1.00 0.00 H new ATOM 0 HB3 ARG A 11 11.499 5.852 -3.944 1.00 0.00 H new ATOM 0 HG2 ARG A 11 13.550 4.488 -4.253 1.00 0.00 H new ATOM 0 HG3 ARG A 11 14.214 5.693 -5.337 1.00 0.00 H new ATOM 0 HD2 ARG A 11 14.200 7.377 -3.493 1.00 0.00 H new ATOM 0 HD3 ARG A 11 13.502 6.193 -2.406 1.00 0.00 H new ATOM 0 HE ARG A 11 15.881 5.053 -3.544 1.00 0.00 H new ATOM 0 HH11 ARG A 11 14.908 7.659 -1.304 1.00 0.00 H new ATOM 0 HH12 ARG A 11 16.418 7.596 -0.389 1.00 0.00 H new ATOM 0 HH21 ARG A 11 17.795 4.979 -2.371 1.00 0.00 H new ATOM 0 HH22 ARG A 11 18.062 6.064 -1.002 1.00 0.00 H new ATOM 158 N CYS A 12 10.402 3.601 -4.900 1.00 0.00 N ATOM 159 CA CYS A 12 10.085 2.234 -4.520 1.00 0.00 C ATOM 160 C CYS A 12 11.303 1.637 -3.814 1.00 0.00 C ATOM 161 O CYS A 12 12.428 2.094 -4.014 1.00 0.00 O ATOM 162 CB CYS A 12 9.658 1.396 -5.728 1.00 0.00 C ATOM 163 SG CYS A 12 8.769 -0.149 -5.315 1.00 0.00 S ATOM 0 H CYS A 12 9.805 4.311 -4.476 1.00 0.00 H new ATOM 0 HA CYS A 12 9.234 2.231 -3.839 1.00 0.00 H new ATOM 0 HB2 CYS A 12 9.020 2.006 -6.368 1.00 0.00 H new ATOM 0 HB3 CYS A 12 10.545 1.144 -6.309 1.00 0.00 H new HETATM 168 N NH2 A 13 11.046 0.651 -3.022 1.00 0.00 N TER 171 NH2 A 13