USER MOD reduce.3.24.130724 H: found=0, std=0, add=72, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 72 hydrogens (9 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 NoAdj-H: A 10 HYP H : A 10 HYP N : A 9 HIS C :(H bumps) USER MOD Single : A 1 VAL N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 HIS : no HD1:sc= -0.0449 X(o=-0.045,f=-0.016) USER MOD Single : A 10 HYP OD1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 10.180 5.297 -1.964 1.00 0.00 N ATOM 2 CA VAL A 1 9.915 6.194 -0.802 1.00 0.00 C ATOM 3 C VAL A 1 8.887 7.317 -1.154 1.00 0.00 C ATOM 4 O VAL A 1 7.711 7.208 -0.799 1.00 0.00 O ATOM 5 CB VAL A 1 11.214 6.658 -0.039 1.00 0.00 C ATOM 6 CG1 VAL A 1 11.802 5.553 0.857 1.00 0.00 C ATOM 7 CG2 VAL A 1 12.381 7.184 -0.901 1.00 0.00 C ATOM 0 H1 VAL A 1 10.867 4.566 -1.689 1.00 0.00 H new ATOM 0 H2 VAL A 1 9.293 4.844 -2.262 1.00 0.00 H new ATOM 0 H3 VAL A 1 10.566 5.855 -2.752 1.00 0.00 H new ATOM 0 HA VAL A 1 9.413 5.593 -0.043 1.00 0.00 H new ATOM 0 HB VAL A 1 10.822 7.497 0.536 1.00 0.00 H new ATOM 0 HG11 VAL A 1 12.695 5.927 1.358 1.00 0.00 H new ATOM 0 HG12 VAL A 1 11.064 5.258 1.603 1.00 0.00 H new ATOM 0 HG13 VAL A 1 12.064 4.690 0.245 1.00 0.00 H new ATOM 0 HG21 VAL A 1 13.211 7.469 -0.255 1.00 0.00 H new ATOM 0 HG22 VAL A 1 12.707 6.403 -1.587 1.00 0.00 H new ATOM 0 HG23 VAL A 1 12.050 8.052 -1.471 1.00 0.00 H new ATOM 18 N CYS A 2 9.308 8.409 -1.811 1.00 0.00 N ATOM 19 CA CYS A 2 8.703 9.752 -1.574 1.00 0.00 C ATOM 20 C CYS A 2 8.653 10.740 -2.797 1.00 0.00 C ATOM 21 O CYS A 2 8.955 10.395 -3.942 1.00 0.00 O ATOM 22 CB CYS A 2 9.570 10.290 -0.404 1.00 0.00 C ATOM 23 SG CYS A 2 11.335 10.207 -0.747 1.00 0.00 S ATOM 0 H CYS A 2 10.056 8.402 -2.505 1.00 0.00 H new ATOM 0 HA CYS A 2 7.637 9.667 -1.365 1.00 0.00 H new ATOM 0 HB2 CYS A 2 9.293 11.324 -0.198 1.00 0.00 H new ATOM 0 HB3 CYS A 2 9.352 9.716 0.497 1.00 0.00 H new ATOM 28 N CYS A 3 8.308 12.012 -2.535 1.00 0.00 N ATOM 29 CA CYS A 3 9.079 13.167 -3.080 1.00 0.00 C ATOM 30 C CYS A 3 9.776 13.984 -1.925 1.00 0.00 C ATOM 31 O CYS A 3 9.298 14.028 -0.783 1.00 0.00 O ATOM 32 CB CYS A 3 8.119 14.037 -3.908 1.00 0.00 C ATOM 33 SG CYS A 3 7.017 14.982 -2.834 1.00 0.00 S ATOM 0 H CYS A 3 7.510 12.276 -1.956 1.00 0.00 H new ATOM 0 HA CYS A 3 9.884 12.811 -3.723 1.00 0.00 H new ATOM 0 HB2 CYS A 3 8.691 14.718 -4.538 1.00 0.00 H new ATOM 0 HB3 CYS A 3 7.531 13.405 -4.573 1.00 0.00 H new ATOM 38 N GLY A 4 10.915 14.635 -2.213 1.00 0.00 N ATOM 39 CA GLY A 4 11.634 15.504 -1.226 1.00 0.00 C ATOM 40 C GLY A 4 12.273 14.857 0.034 1.00 0.00 C ATOM 41 O GLY A 4 12.158 15.409 1.129 1.00 0.00 O ATOM 0 H GLY A 4 11.372 14.584 -3.124 1.00 0.00 H new ATOM 0 HA2 GLY A 4 12.426 16.025 -1.764 1.00 0.00 H new ATOM 0 HA3 GLY A 4 10.930 16.262 -0.883 1.00 0.00 H new ATOM 45 N TYR A 5 12.928 13.697 -0.103 1.00 0.00 N ATOM 46 CA TYR A 5 13.343 12.804 1.032 1.00 0.00 C ATOM 47 C TYR A 5 14.399 11.736 0.526 1.00 0.00 C ATOM 48 O TYR A 5 14.366 11.398 -0.663 1.00 0.00 O ATOM 49 CB TYR A 5 12.033 12.233 1.682 1.00 0.00 C ATOM 50 CG TYR A 5 12.058 11.050 2.669 1.00 0.00 C ATOM 51 CD1 TYR A 5 12.229 9.731 2.228 1.00 0.00 C ATOM 52 CD2 TYR A 5 11.873 11.287 4.034 1.00 0.00 C ATOM 53 CE1 TYR A 5 12.164 8.672 3.126 1.00 0.00 C ATOM 54 CE2 TYR A 5 11.820 10.225 4.933 1.00 0.00 C ATOM 55 CZ TYR A 5 11.939 8.918 4.474 1.00 0.00 C ATOM 56 OH TYR A 5 11.917 7.883 5.367 1.00 0.00 O ATOM 0 H TYR A 5 13.198 13.329 -1.015 1.00 0.00 H new ATOM 0 HA TYR A 5 13.875 13.334 1.822 1.00 0.00 H new ATOM 0 HB2 TYR A 5 11.551 13.063 2.199 1.00 0.00 H new ATOM 0 HB3 TYR A 5 11.376 11.944 0.862 1.00 0.00 H new ATOM 0 HD1 TYR A 5 12.413 9.536 1.182 1.00 0.00 H new ATOM 0 HD2 TYR A 5 11.771 12.300 4.394 1.00 0.00 H new ATOM 0 HE1 TYR A 5 12.288 7.658 2.775 1.00 0.00 H new ATOM 0 HE2 TYR A 5 11.686 10.417 5.987 1.00 0.00 H new ATOM 0 HH TYR A 5 11.748 8.231 6.267 1.00 0.00 H new ATOM 66 N PRO A 6 15.352 11.184 1.346 1.00 0.00 N ATOM 67 CA PRO A 6 16.291 10.081 0.984 1.00 0.00 C ATOM 68 C PRO A 6 16.548 9.566 -0.472 1.00 0.00 C ATOM 69 O PRO A 6 17.465 10.060 -1.131 1.00 0.00 O ATOM 70 CB PRO A 6 15.907 9.065 2.070 1.00 0.00 C ATOM 71 CG PRO A 6 15.552 9.899 3.303 1.00 0.00 C ATOM 72 CD PRO A 6 15.406 11.343 2.814 1.00 0.00 C ATOM 0 HA PRO A 6 17.319 10.443 0.956 1.00 0.00 H new ATOM 0 HB2 PRO A 6 15.062 8.453 1.754 1.00 0.00 H new ATOM 0 HB3 PRO A 6 16.732 8.385 2.281 1.00 0.00 H new ATOM 0 HG2 PRO A 6 14.626 9.547 3.758 1.00 0.00 H new ATOM 0 HG3 PRO A 6 16.330 9.822 4.062 1.00 0.00 H new ATOM 0 HD2 PRO A 6 14.503 11.813 3.204 1.00 0.00 H new ATOM 0 HD3 PRO A 6 16.248 11.963 3.124 1.00 0.00 H new ATOM 80 N LEU A 7 15.753 8.614 -0.984 1.00 0.00 N ATOM 81 CA LEU A 7 15.875 8.125 -2.397 1.00 0.00 C ATOM 82 C LEU A 7 14.764 8.683 -3.370 1.00 0.00 C ATOM 83 O LEU A 7 14.177 7.936 -4.160 1.00 0.00 O ATOM 84 CB LEU A 7 15.947 6.565 -2.356 1.00 0.00 C ATOM 85 CG LEU A 7 17.149 5.901 -1.632 1.00 0.00 C ATOM 86 CD1 LEU A 7 16.901 4.394 -1.482 1.00 0.00 C ATOM 87 CD2 LEU A 7 18.471 6.101 -2.384 1.00 0.00 C ATOM 0 H LEU A 7 15.012 8.157 -0.452 1.00 0.00 H new ATOM 0 HA LEU A 7 16.792 8.521 -2.834 1.00 0.00 H new ATOM 0 HB2 LEU A 7 15.034 6.203 -1.884 1.00 0.00 H new ATOM 0 HB3 LEU A 7 15.939 6.205 -3.385 1.00 0.00 H new ATOM 0 HG LEU A 7 17.233 6.382 -0.657 1.00 0.00 H new ATOM 0 HD11 LEU A 7 17.748 3.935 -0.973 1.00 0.00 H new ATOM 0 HD12 LEU A 7 15.995 4.231 -0.898 1.00 0.00 H new ATOM 0 HD13 LEU A 7 16.783 3.945 -2.468 1.00 0.00 H new ATOM 0 HD21 LEU A 7 19.279 5.617 -1.835 1.00 0.00 H new ATOM 0 HD22 LEU A 7 18.394 5.661 -3.378 1.00 0.00 H new ATOM 0 HD23 LEU A 7 18.681 7.167 -2.474 1.00 0.00 H new ATOM 99 N CYS A 8 14.489 10.002 -3.348 1.00 0.00 N ATOM 100 CA CYS A 8 13.501 10.656 -4.251 1.00 0.00 C ATOM 101 C CYS A 8 13.781 12.179 -4.512 1.00 0.00 C ATOM 102 O CYS A 8 14.185 12.935 -3.619 1.00 0.00 O ATOM 103 CB CYS A 8 12.081 10.454 -3.699 1.00 0.00 C ATOM 104 SG CYS A 8 11.865 11.426 -2.211 1.00 0.00 S ATOM 0 H CYS A 8 14.942 10.651 -2.705 1.00 0.00 H new ATOM 0 HA CYS A 8 13.601 10.171 -5.222 1.00 0.00 H new ATOM 0 HB2 CYS A 8 11.345 10.749 -4.447 1.00 0.00 H new ATOM 0 HB3 CYS A 8 11.911 9.399 -3.483 1.00 0.00 H new ATOM 109 N HIS A 9 13.491 12.632 -5.740 1.00 0.00 N ATOM 110 CA HIS A 9 13.592 14.062 -6.151 1.00 0.00 C ATOM 111 C HIS A 9 12.632 15.107 -5.448 1.00 0.00 C ATOM 112 O HIS A 9 11.558 14.711 -4.983 1.00 0.00 O ATOM 113 CB HIS A 9 13.431 14.087 -7.703 1.00 0.00 C ATOM 114 CG HIS A 9 12.030 13.856 -8.285 1.00 0.00 C ATOM 115 ND1 HIS A 9 11.401 12.626 -8.373 1.00 0.00 N ATOM 116 CD2 HIS A 9 11.131 14.885 -8.587 1.00 0.00 C ATOM 117 CE1 HIS A 9 10.135 13.046 -8.700 1.00 0.00 C ATOM 118 NE2 HIS A 9 9.882 14.373 -8.890 1.00 0.00 N ATOM 0 H HIS A 9 13.176 12.019 -6.492 1.00 0.00 H new ATOM 0 HA HIS A 9 14.564 14.416 -5.807 1.00 0.00 H new ATOM 0 HB2 HIS A 9 13.786 15.054 -8.060 1.00 0.00 H new ATOM 0 HB3 HIS A 9 14.095 13.330 -8.120 1.00 0.00 H new ATOM 0 HD2 HIS A 9 11.379 15.936 -8.584 1.00 0.00 H new ATOM 0 HE1 HIS A 9 9.338 12.325 -8.807 1.00 0.00 H new ATOM 0 HE2 HIS A 9 9.025 14.848 -9.172 1.00 0.00 H new HETATM 126 N HYP A 10 12.938 16.440 -5.434 1.00 0.00 N HETATM 127 CA HYP A 10 11.961 17.530 -5.129 1.00 0.00 C HETATM 128 C HYP A 10 10.443 17.417 -5.533 1.00 0.00 C HETATM 129 O HYP A 10 10.095 16.956 -6.622 1.00 0.00 O HETATM 130 CB HYP A 10 12.641 18.682 -5.897 1.00 0.00 C HETATM 131 CG HYP A 10 14.147 18.474 -5.799 1.00 0.00 C HETATM 132 CD HYP A 10 14.289 16.961 -5.751 1.00 0.00 C HETATM 133 OD1 HYP A 10 14.671 19.081 -4.622 1.00 0.00 O HETATM 0 HD23 HYP A 10 15.012 16.660 -4.993 1.00 0.00 H new HETATM 0 HD22 HYP A 10 14.645 16.571 -6.705 1.00 0.00 H new HETATM 0 HG HYP A 10 14.696 18.924 -6.626 1.00 0.00 H new HETATM 0 HD1 HYP A 10 15.639 18.933 -4.580 1.00 0.00 H new HETATM 0 HB3 HYP A 10 12.322 18.688 -6.939 1.00 0.00 H new HETATM 0 HB2 HYP A 10 12.359 19.645 -5.472 1.00 0.00 H new HETATM 0 HA HYP A 10 11.814 17.591 -4.051 1.00 0.00 H new ATOM 141 N CYS A 11 9.530 17.874 -4.664 1.00 0.00 N ATOM 142 CA CYS A 11 8.065 17.776 -4.900 1.00 0.00 C ATOM 143 C CYS A 11 7.485 18.790 -5.943 1.00 0.00 C ATOM 144 O CYS A 11 7.660 20.005 -5.875 1.00 0.00 O ATOM 145 CB CYS A 11 7.414 17.989 -3.521 1.00 0.00 C ATOM 146 SG CYS A 11 7.883 16.715 -2.334 1.00 0.00 S ATOM 0 H CYS A 11 9.774 18.321 -3.780 1.00 0.00 H new ATOM 0 HA CYS A 11 7.846 16.804 -5.343 1.00 0.00 H new ATOM 0 HB2 CYS A 11 7.702 18.966 -3.134 1.00 0.00 H new ATOM 0 HB3 CYS A 11 6.330 17.997 -3.632 1.00 0.00 H new HETATM 151 N NH2 A 12 6.744 18.349 -6.933 1.00 0.00 N TER 154 NH2 A 12