USER MOD reduce.3.24.130724 H: found=0, std=0, add=79, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 77 hydrogens (0 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 CYS N :NH3+ -109:sc= 0.039 (180deg=0) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.352 -0.258 -0.041 1.00 42.51 N ATOM 2 CA CYS A 1 2.126 -0.232 -1.276 1.00 45.21 C ATOM 3 C CYS A 1 2.349 1.202 -1.749 1.00 2.04 C ATOM 4 O CYS A 1 1.531 2.086 -1.493 1.00 10.00 O ATOM 5 CB CYS A 1 1.414 -1.035 -2.366 1.00 51.22 C ATOM 6 SG CYS A 1 -0.085 -0.233 -3.021 1.00 1.32 S ATOM 0 H1 CYS A 1 1.967 -0.542 0.748 1.00 42.51 H new ATOM 0 H2 CYS A 1 0.965 0.689 0.146 1.00 42.51 H new ATOM 0 H3 CYS A 1 0.572 -0.939 -0.135 1.00 42.51 H new ATOM 0 HA CYS A 1 3.097 -0.685 -1.076 1.00 45.21 H new ATOM 0 HB2 CYS A 1 2.109 -1.208 -3.188 1.00 51.22 H new ATOM 0 HB3 CYS A 1 1.145 -2.012 -1.965 1.00 51.22 H new ATOM 11 N CYS A 2 3.462 1.425 -2.440 1.00 1.14 N ATOM 12 CA CYS A 2 3.794 2.750 -2.948 1.00 42.34 C ATOM 13 C CYS A 2 3.781 2.766 -4.474 1.00 50.23 C ATOM 14 O CYS A 2 4.069 1.757 -5.118 1.00 50.22 O ATOM 15 CB CYS A 2 5.167 3.187 -2.435 1.00 5.42 C ATOM 16 SG CYS A 2 5.520 2.672 -0.723 1.00 53.23 S ATOM 0 H CYS A 2 4.149 0.704 -2.661 1.00 1.14 H new ATOM 0 HA CYS A 2 3.040 3.449 -2.588 1.00 42.34 H new ATOM 0 HB2 CYS A 2 5.935 2.779 -3.092 1.00 5.42 H new ATOM 0 HB3 CYS A 2 5.238 4.273 -2.498 1.00 5.42 H new ATOM 21 N ARG A 3 3.445 3.918 -5.046 1.00 1.14 N ATOM 22 CA ARG A 3 3.393 4.066 -6.495 1.00 63.51 C ATOM 23 C ARG A 3 4.722 4.584 -7.037 1.00 2.44 C ATOM 24 O ARG A 3 5.401 3.902 -7.805 1.00 73.23 O ATOM 25 CB ARG A 3 2.262 5.016 -6.892 1.00 44.13 C ATOM 26 CG ARG A 3 0.923 4.323 -7.083 1.00 42.24 C ATOM 27 CD ARG A 3 0.207 4.120 -5.757 1.00 70.25 C ATOM 28 NE ARG A 3 -0.522 5.315 -5.340 1.00 63.31 N ATOM 29 CZ ARG A 3 -1.699 5.670 -5.842 1.00 33.04 C ATOM 30 NH1 ARG A 3 -2.278 4.926 -6.774 1.00 35.34 N ATOM 31 NH2 ARG A 3 -2.300 6.772 -5.411 1.00 33.35 N ATOM 0 H ARG A 3 3.205 4.763 -4.527 1.00 1.14 H new ATOM 0 HA ARG A 3 3.202 3.084 -6.929 1.00 63.51 H new ATOM 0 HB2 ARG A 3 2.158 5.784 -6.125 1.00 44.13 H new ATOM 0 HB3 ARG A 3 2.534 5.524 -7.817 1.00 44.13 H new ATOM 0 HG2 ARG A 3 0.297 4.917 -7.749 1.00 42.24 H new ATOM 0 HG3 ARG A 3 1.077 3.358 -7.566 1.00 42.24 H new ATOM 0 HD2 ARG A 3 -0.487 3.284 -5.844 1.00 70.25 H new ATOM 0 HD3 ARG A 3 0.934 3.853 -4.990 1.00 70.25 H new ATOM 0 HE ARG A 3 -0.104 5.909 -4.624 1.00 63.31 H new ATOM 0 HH11 ARG A 3 -1.819 4.078 -7.107 1.00 35.34 H new ATOM 0 HH12 ARG A 3 -3.182 5.201 -7.158 1.00 35.34 H new ATOM 0 HH21 ARG A 3 -1.858 7.347 -4.694 1.00 33.35 H new ATOM 0 HH22 ARG A 3 -3.204 7.044 -5.797 1.00 33.35 H new ATOM 45 N LEU A 4 5.088 5.796 -6.631 1.00 74.43 N ATOM 46 CA LEU A 4 6.335 6.407 -7.076 1.00 3.01 C ATOM 47 C LEU A 4 7.468 6.106 -6.099 1.00 74.33 C ATOM 48 O LEU A 4 8.606 5.876 -6.506 1.00 3.35 O ATOM 49 CB LEU A 4 6.161 7.920 -7.222 1.00 23.33 C ATOM 50 CG LEU A 4 5.565 8.402 -8.544 1.00 40.34 C ATOM 51 CD1 LEU A 4 6.463 8.013 -9.708 1.00 43.43 C ATOM 52 CD2 LEU A 4 4.165 7.837 -8.736 1.00 64.24 C ATOM 0 H LEU A 4 4.539 6.374 -5.995 1.00 74.43 H new ATOM 0 HA LEU A 4 6.593 5.982 -8.046 1.00 3.01 H new ATOM 0 HB2 LEU A 4 5.525 8.273 -6.410 1.00 23.33 H new ATOM 0 HB3 LEU A 4 7.135 8.392 -7.092 1.00 23.33 H new ATOM 0 HG LEU A 4 5.495 9.489 -8.513 1.00 40.34 H new ATOM 0 HD11 LEU A 4 6.022 8.365 -10.641 1.00 43.43 H new ATOM 0 HD12 LEU A 4 7.445 8.467 -9.577 1.00 43.43 H new ATOM 0 HD13 LEU A 4 6.566 6.928 -9.742 1.00 43.43 H new ATOM 0 HD21 LEU A 4 3.756 8.191 -9.683 1.00 64.24 H new ATOM 0 HD22 LEU A 4 4.210 6.748 -8.745 1.00 64.24 H new ATOM 0 HD23 LEU A 4 3.524 8.167 -7.918 1.00 64.24 H new ATOM 64 N ALA A 5 7.146 6.106 -4.810 1.00 12.22 N ATOM 65 CA ALA A 5 8.135 5.829 -3.776 1.00 33.34 C ATOM 66 C ALA A 5 8.405 4.332 -3.662 1.00 0.32 C ATOM 67 O ALA A 5 9.194 3.895 -2.823 1.00 50.53 O ATOM 68 CB ALA A 5 7.670 6.386 -2.438 1.00 44.42 C ATOM 0 H ALA A 5 6.208 6.295 -4.457 1.00 12.22 H new ATOM 0 HA ALA A 5 9.066 6.320 -4.058 1.00 33.34 H new ATOM 0 HB1 ALA A 5 8.418 6.172 -1.675 1.00 44.42 H new ATOM 0 HB2 ALA A 5 7.534 7.464 -2.520 1.00 44.42 H new ATOM 0 HB3 ALA A 5 6.724 5.921 -2.159 1.00 44.42 H new ATOM 74 N CYS A 6 7.745 3.550 -4.510 1.00 2.53 N ATOM 75 CA CYS A 6 7.913 2.102 -4.504 1.00 51.31 C ATOM 76 C CYS A 6 9.379 1.724 -4.696 1.00 73.33 C ATOM 77 O CYS A 6 9.801 0.627 -4.332 1.00 15.13 O ATOM 78 CB CYS A 6 7.062 1.465 -5.604 1.00 53.02 C ATOM 79 SG CYS A 6 7.936 1.244 -7.187 1.00 24.53 S ATOM 0 H CYS A 6 7.089 3.895 -5.210 1.00 2.53 H new ATOM 0 HA CYS A 6 7.583 1.726 -3.535 1.00 51.31 H new ATOM 0 HB2 CYS A 6 6.708 0.494 -5.258 1.00 53.02 H new ATOM 0 HB3 CYS A 6 6.181 2.084 -5.771 1.00 53.02 H new ATOM 84 N GLY A 7 10.151 2.641 -5.272 1.00 34.22 N ATOM 85 CA GLY A 7 11.560 2.385 -5.503 1.00 23.15 C ATOM 86 C GLY A 7 12.395 2.565 -4.250 1.00 12.10 C ATOM 87 O GLY A 7 13.555 2.154 -4.203 1.00 41.04 O ATOM 0 H GLY A 7 9.825 3.556 -5.583 1.00 34.22 H new ATOM 0 HA2 GLY A 7 11.685 1.369 -5.876 1.00 23.15 H new ATOM 0 HA3 GLY A 7 11.926 3.057 -6.279 1.00 23.15 H new ATOM 91 N LEU A 8 11.805 3.182 -3.232 1.00 43.41 N ATOM 92 CA LEU A 8 12.503 3.418 -1.973 1.00 13.14 C ATOM 93 C LEU A 8 12.288 2.258 -1.006 1.00 31.01 C ATOM 94 O LEU A 8 11.768 2.441 0.094 1.00 41.20 O ATOM 95 CB LEU A 8 12.021 4.723 -1.336 1.00 74.04 C ATOM 96 CG LEU A 8 12.650 6.007 -1.879 1.00 31.33 C ATOM 97 CD1 LEU A 8 11.937 6.457 -3.144 1.00 42.33 C ATOM 98 CD2 LEU A 8 12.615 7.104 -0.825 1.00 52.22 C ATOM 0 H LEU A 8 10.846 3.528 -3.254 1.00 43.41 H new ATOM 0 HA LEU A 8 13.569 3.497 -2.187 1.00 13.14 H new ATOM 0 HB2 LEU A 8 10.941 4.789 -1.464 1.00 74.04 H new ATOM 0 HB3 LEU A 8 12.213 4.673 -0.264 1.00 74.04 H new ATOM 0 HG LEU A 8 13.691 5.802 -2.128 1.00 31.33 H new ATOM 0 HD11 LEU A 8 12.398 7.372 -3.516 1.00 42.33 H new ATOM 0 HD12 LEU A 8 12.014 5.678 -3.902 1.00 42.33 H new ATOM 0 HD13 LEU A 8 10.886 6.645 -2.922 1.00 42.33 H new ATOM 0 HD21 LEU A 8 13.067 8.010 -1.228 1.00 52.22 H new ATOM 0 HD22 LEU A 8 11.581 7.307 -0.545 1.00 52.22 H new ATOM 0 HD23 LEU A 8 13.172 6.781 0.055 1.00 52.22 H new ATOM 110 N GLY A 9 12.694 1.063 -1.424 1.00 30.21 N ATOM 111 CA GLY A 9 12.539 -0.109 -0.582 1.00 63.45 C ATOM 112 C GLY A 9 11.085 -0.444 -0.316 1.00 61.33 C ATOM 113 O GLY A 9 10.748 -0.989 0.735 1.00 20.22 O ATOM 0 H GLY A 9 13.127 0.886 -2.330 1.00 30.21 H new ATOM 0 HA2 GLY A 9 13.024 -0.961 -1.058 1.00 63.45 H new ATOM 0 HA3 GLY A 9 13.049 0.059 0.366 1.00 63.45 H new ATOM 117 N CYS A 10 10.220 -0.117 -1.270 1.00 50.52 N ATOM 118 CA CYS A 10 8.793 -0.383 -1.134 1.00 23.51 C ATOM 119 C CYS A 10 8.253 -1.098 -2.369 1.00 41.03 C ATOM 120 O CYS A 10 7.756 -0.463 -3.300 1.00 4.40 O ATOM 121 CB CYS A 10 8.028 0.922 -0.911 1.00 12.40 C ATOM 122 SG CYS A 10 6.216 0.731 -0.908 1.00 22.05 S ATOM 0 H CYS A 10 10.483 0.333 -2.147 1.00 50.52 H new ATOM 0 HA CYS A 10 8.651 -1.031 -0.269 1.00 23.51 H new ATOM 0 HB2 CYS A 10 8.339 1.355 0.040 1.00 12.40 H new ATOM 0 HB3 CYS A 10 8.307 1.632 -1.690 1.00 12.40 H new ATOM 127 N HIS A 11 8.354 -2.423 -2.371 1.00 35.52 N ATOM 128 CA HIS A 11 7.874 -3.225 -3.491 1.00 64.21 C ATOM 129 C HIS A 11 7.134 -4.464 -2.995 1.00 52.45 C ATOM 130 O HIS A 11 7.268 -4.877 -1.844 1.00 33.34 O ATOM 131 CB HIS A 11 9.043 -3.640 -4.386 1.00 10.42 C ATOM 132 CG HIS A 11 10.355 -3.705 -3.666 1.00 13.42 C ATOM 133 ND1 HIS A 11 11.304 -2.707 -3.739 1.00 15.34 N ATOM 134 CD2 HIS A 11 10.873 -4.656 -2.854 1.00 13.43 C ATOM 135 CE1 HIS A 11 12.349 -3.042 -3.004 1.00 0.21 C ATOM 136 NE2 HIS A 11 12.113 -4.220 -2.456 1.00 33.12 N ATOM 0 H HIS A 11 8.764 -2.964 -1.610 1.00 35.52 H new ATOM 0 HA HIS A 11 7.180 -2.616 -4.070 1.00 64.21 H new ATOM 0 HB2 HIS A 11 8.828 -4.616 -4.821 1.00 10.42 H new ATOM 0 HB3 HIS A 11 9.126 -2.934 -5.212 1.00 10.42 H new ATOM 0 HD2 HIS A 11 10.399 -5.585 -2.572 1.00 13.43 H new ATOM 0 HE1 HIS A 11 13.244 -2.453 -2.873 1.00 0.21 H new ATOM 0 HE2 HIS A 11 12.748 -4.724 -1.838 1.00 33.12 H new ATOM 159 N CYS A 13 5.414 -2.635 -6.487 1.00 23.22 N ATOM 160 CA CYS A 13 4.721 -1.367 -6.678 1.00 5.32 C ATOM 161 C CYS A 13 3.286 -1.596 -7.141 1.00 53.43 C ATOM 162 O CYS A 13 3.000 -2.605 -7.797 1.00 73.43 O ATOM 163 CB CYS A 13 5.467 -0.503 -7.698 1.00 33.25 C ATOM 164 SG CYS A 13 7.276 -0.715 -7.670 1.00 52.22 S ATOM 0 HA CYS A 13 4.696 -0.847 -5.720 1.00 5.32 H new ATOM 0 HB2 CYS A 13 5.100 -0.740 -8.697 1.00 33.25 H new ATOM 0 HB3 CYS A 13 5.232 0.545 -7.512 1.00 33.25 H new ATOM 169 N CYS A 14 2.405 -0.664 -6.799 1.00 54.33 N ATOM 170 CA CYS A 14 0.991 -0.778 -7.161 1.00 73.10 C ATOM 171 C CYS A 14 0.759 -0.052 -8.495 1.00 31.33 C ATOM 172 O CYS A 14 1.171 1.096 -8.681 1.00 72.54 O ATOM 173 CB CYS A 14 0.136 -0.143 -6.058 1.00 11.41 C ATOM 174 SG CYS A 14 -0.396 -1.312 -4.750 1.00 30.42 S ATOM 0 H CYS A 14 2.640 0.178 -6.273 1.00 54.33 H new ATOM 0 HA CYS A 14 0.712 -1.826 -7.268 1.00 73.10 H new ATOM 0 HB2 CYS A 14 0.701 0.667 -5.597 1.00 11.41 H new ATOM 0 HB3 CYS A 14 -0.749 0.304 -6.512 1.00 11.41 H new