USER MOD reduce.3.24.130724 H: found=0, std=0, add=81, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 83 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 -26:sc= 0.285 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.553 6.340 2.929 1.00 0.00 N ATOM 2 CA GLY A 1 3.689 6.260 1.725 1.00 0.00 C ATOM 3 C GLY A 1 3.008 4.914 1.601 1.00 0.00 C ATOM 4 O GLY A 1 3.672 3.880 1.537 1.00 0.00 O ATOM 0 H1 GLY A 1 4.999 7.278 2.974 1.00 0.00 H new ATOM 0 H2 GLY A 1 3.976 6.190 3.781 1.00 0.00 H new ATOM 0 H3 GLY A 1 5.290 5.608 2.877 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.934 7.045 1.768 1.00 0.00 H new ATOM 0 HA3 GLY A 1 4.290 6.445 0.835 1.00 0.00 H new ATOM 10 N CYS A 2 1.680 4.912 1.622 1.00 0.00 N ATOM 11 CA CYS A 2 0.920 3.666 1.608 1.00 0.00 C ATOM 12 C CYS A 2 0.601 3.180 0.192 1.00 0.00 C ATOM 13 O CYS A 2 -0.119 2.196 0.021 1.00 0.00 O ATOM 14 CB CYS A 2 -0.368 3.822 2.414 1.00 0.00 C ATOM 15 SG CYS A 2 -0.420 2.803 3.924 1.00 0.00 S ATOM 0 H CYS A 2 1.108 5.756 1.649 1.00 0.00 H new ATOM 0 HA CYS A 2 1.552 2.907 2.069 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -0.488 4.870 2.690 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.216 3.560 1.781 1.00 0.00 H new ATOM 20 N CYS A 3 1.218 3.786 -0.814 1.00 0.00 N ATOM 21 CA CYS A 3 1.068 3.306 -2.186 1.00 0.00 C ATOM 22 C CYS A 3 2.278 2.471 -2.592 1.00 0.00 C ATOM 23 O CYS A 3 2.159 1.503 -3.343 1.00 0.00 O ATOM 24 CB CYS A 3 0.891 4.473 -3.161 1.00 0.00 C ATOM 25 SG CYS A 3 -0.655 5.408 -2.935 1.00 0.00 S ATOM 0 H CYS A 3 1.821 4.602 -0.711 1.00 0.00 H new ATOM 0 HA CYS A 3 0.174 2.684 -2.227 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.734 5.155 -3.050 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.924 4.088 -4.180 1.00 0.00 H new ATOM 30 N SER A 4 3.448 2.860 -2.099 1.00 0.00 N ATOM 31 CA SER A 4 4.685 2.170 -2.432 1.00 0.00 C ATOM 32 C SER A 4 4.894 0.941 -1.546 1.00 0.00 C ATOM 33 O SER A 4 5.778 0.124 -1.807 1.00 0.00 O ATOM 34 CB SER A 4 5.869 3.133 -2.298 1.00 0.00 C ATOM 35 OG SER A 4 7.081 2.534 -2.732 1.00 0.00 O ATOM 0 H SER A 4 3.564 3.651 -1.466 1.00 0.00 H new ATOM 0 HA SER A 4 4.617 1.825 -3.464 1.00 0.00 H new ATOM 0 HB2 SER A 4 5.676 4.032 -2.884 1.00 0.00 H new ATOM 0 HB3 SER A 4 5.969 3.446 -1.259 1.00 0.00 H new ATOM 0 HG SER A 4 7.020 1.561 -2.629 1.00 0.00 H new ATOM 41 N THR A 5 4.041 0.772 -0.542 1.00 0.00 N ATOM 42 CA THR A 5 4.115 -0.401 0.315 1.00 0.00 C ATOM 43 C THR A 5 2.978 -1.361 -0.018 1.00 0.00 C ATOM 44 O THR A 5 1.799 -1.017 0.120 1.00 0.00 O ATOM 45 CB THR A 5 4.100 0.002 1.801 1.00 0.00 C ATOM 46 OG1 THR A 5 4.001 -1.140 2.639 1.00 0.00 O ATOM 47 CG2 THR A 5 2.971 0.938 2.173 1.00 0.00 C ATOM 0 H THR A 5 3.297 1.428 -0.304 1.00 0.00 H new ATOM 0 HA THR A 5 5.059 -0.914 0.131 1.00 0.00 H new ATOM 0 HB THR A 5 5.044 0.526 1.952 1.00 0.00 H new ATOM 0 HG1 THR A 5 3.995 -0.858 3.577 1.00 0.00 H new ATOM 0 HG21 THR A 5 3.030 1.175 3.235 1.00 0.00 H new ATOM 0 HG22 THR A 5 3.053 1.856 1.592 1.00 0.00 H new ATOM 0 HG23 THR A 5 2.016 0.458 1.960 1.00 0.00 H new ATOM 55 N PRO A 6 3.322 -2.534 -0.590 1.00 0.00 N ATOM 56 CA PRO A 6 2.339 -3.519 -1.062 1.00 0.00 C ATOM 57 C PRO A 6 1.250 -3.873 -0.034 1.00 0.00 C ATOM 58 O PRO A 6 0.072 -3.851 -0.376 1.00 0.00 O ATOM 59 CB PRO A 6 3.198 -4.739 -1.404 1.00 0.00 C ATOM 60 CG PRO A 6 4.528 -4.173 -1.765 1.00 0.00 C ATOM 61 CD PRO A 6 4.706 -2.940 -0.914 1.00 0.00 C ATOM 0 HA PRO A 6 1.766 -3.128 -1.902 1.00 0.00 H new ATOM 0 HB2 PRO A 6 3.274 -5.420 -0.557 1.00 0.00 H new ATOM 0 HB3 PRO A 6 2.770 -5.306 -2.231 1.00 0.00 H new ATOM 0 HG2 PRO A 6 5.323 -4.895 -1.576 1.00 0.00 H new ATOM 0 HG3 PRO A 6 4.570 -3.924 -2.825 1.00 0.00 H new ATOM 0 HD2 PRO A 6 5.281 -3.155 -0.013 1.00 0.00 H new ATOM 0 HD3 PRO A 6 5.238 -2.155 -1.452 1.00 0.00 H new ATOM 69 N PRO A 7 1.600 -4.233 1.230 1.00 0.00 N ATOM 70 CA PRO A 7 0.602 -4.641 2.239 1.00 0.00 C ATOM 71 C PRO A 7 -0.443 -3.565 2.554 1.00 0.00 C ATOM 72 O PRO A 7 -1.464 -3.855 3.181 1.00 0.00 O ATOM 73 CB PRO A 7 1.438 -4.945 3.490 1.00 0.00 C ATOM 74 CG PRO A 7 2.759 -4.300 3.250 1.00 0.00 C ATOM 75 CD PRO A 7 2.971 -4.341 1.767 1.00 0.00 C ATOM 0 HA PRO A 7 0.019 -5.486 1.874 1.00 0.00 H new ATOM 0 HB2 PRO A 7 0.963 -4.546 4.386 1.00 0.00 H new ATOM 0 HB3 PRO A 7 1.547 -6.019 3.638 1.00 0.00 H new ATOM 0 HG2 PRO A 7 2.765 -3.274 3.618 1.00 0.00 H new ATOM 0 HG3 PRO A 7 3.554 -4.831 3.773 1.00 0.00 H new ATOM 0 HD2 PRO A 7 3.603 -3.520 1.427 1.00 0.00 H new ATOM 0 HD3 PRO A 7 3.455 -5.266 1.454 1.00 0.00 H new ATOM 83 N CYS A 8 -0.218 -2.345 2.085 1.00 0.00 N ATOM 84 CA CYS A 8 -1.179 -1.270 2.290 1.00 0.00 C ATOM 85 C CYS A 8 -1.760 -0.818 0.959 1.00 0.00 C ATOM 86 O CYS A 8 -2.865 -0.278 0.900 1.00 0.00 O ATOM 87 CB CYS A 8 -0.519 -0.094 3.017 1.00 0.00 C ATOM 88 SG CYS A 8 -1.653 1.273 3.421 1.00 0.00 S ATOM 0 H CYS A 8 0.616 -2.076 1.563 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.992 -1.645 2.911 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.068 -0.460 3.939 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.290 0.292 2.397 1.00 0.00 H new ATOM 93 N ALA A 9 -1.053 -1.127 -0.117 1.00 0.00 N ATOM 94 CA ALA A 9 -1.528 -0.813 -1.452 1.00 0.00 C ATOM 95 C ALA A 9 -2.625 -1.785 -1.874 1.00 0.00 C ATOM 96 O ALA A 9 -3.414 -1.485 -2.767 1.00 0.00 O ATOM 97 CB ALA A 9 -0.376 -0.834 -2.440 1.00 0.00 C ATOM 0 H ALA A 9 -0.147 -1.595 -0.090 1.00 0.00 H new ATOM 0 HA ALA A 9 -1.953 0.191 -1.443 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -0.747 -0.597 -3.437 1.00 0.00 H new ATOM 0 HB2 ALA A 9 0.370 -0.096 -2.145 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.078 -1.825 -2.448 1.00 0.00 H new ATOM 103 N VAL A 10 -2.720 -2.911 -1.169 1.00 0.00 N ATOM 104 CA VAL A 10 -3.766 -3.895 -1.438 1.00 0.00 C ATOM 105 C VAL A 10 -5.127 -3.356 -1.012 1.00 0.00 C ATOM 106 O VAL A 10 -6.152 -3.667 -1.625 1.00 0.00 O ATOM 107 CB VAL A 10 -3.493 -5.235 -0.716 1.00 0.00 C ATOM 108 CG1 VAL A 10 -4.552 -6.271 -1.054 1.00 0.00 C ATOM 109 CG2 VAL A 10 -2.117 -5.763 -1.071 1.00 0.00 C ATOM 0 H VAL A 10 -2.087 -3.164 -0.410 1.00 0.00 H new ATOM 0 HA VAL A 10 -3.766 -4.080 -2.512 1.00 0.00 H new ATOM 0 HB VAL A 10 -3.533 -5.045 0.357 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -4.331 -7.201 -0.531 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -5.531 -5.905 -0.745 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -4.555 -6.451 -2.129 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -1.944 -6.706 -0.553 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -2.055 -5.924 -2.147 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -1.360 -5.039 -0.768 1.00 0.00 H new ATOM 119 N LEU A 11 -5.119 -2.490 -0.007 1.00 0.00 N ATOM 120 CA LEU A 11 -6.337 -1.841 0.444 1.00 0.00 C ATOM 121 C LEU A 11 -6.885 -0.958 -0.658 1.00 0.00 C ATOM 122 O LEU A 11 -7.927 -1.236 -1.252 1.00 0.00 O ATOM 123 CB LEU A 11 -6.053 -0.990 1.672 1.00 0.00 C ATOM 124 CG LEU A 11 -5.467 -1.774 2.825 1.00 0.00 C ATOM 125 CD1 LEU A 11 -4.750 -0.858 3.801 1.00 0.00 C ATOM 126 CD2 LEU A 11 -6.545 -2.566 3.540 1.00 0.00 C ATOM 0 H LEU A 11 -4.281 -2.223 0.510 1.00 0.00 H new ATOM 0 HA LEU A 11 -7.069 -2.608 0.698 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -5.364 -0.190 1.399 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -6.979 -0.516 1.998 1.00 0.00 H new ATOM 0 HG LEU A 11 -4.738 -2.473 2.415 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -4.339 -1.449 4.620 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -3.941 -0.339 3.286 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -5.454 -0.128 4.199 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -6.101 -3.122 4.366 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -7.301 -1.883 3.928 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -7.009 -3.262 2.841 1.00 0.00 H new ATOM 138 N TYR A 12 -6.122 0.096 -0.916 1.00 0.00 N ATOM 139 CA TYR A 12 -6.414 1.110 -1.919 1.00 0.00 C ATOM 140 C TYR A 12 -5.437 2.243 -1.671 1.00 0.00 C ATOM 141 O TYR A 12 -5.838 3.337 -1.265 1.00 0.00 O ATOM 142 CB TYR A 12 -7.858 1.618 -1.792 1.00 0.00 C ATOM 143 CG TYR A 12 -8.349 2.413 -2.982 1.00 0.00 C ATOM 144 CD1 TYR A 12 -8.053 2.020 -4.280 1.00 0.00 C ATOM 145 CD2 TYR A 12 -9.121 3.555 -2.804 1.00 0.00 C ATOM 146 CE1 TYR A 12 -8.508 2.740 -5.366 1.00 0.00 C ATOM 147 CE2 TYR A 12 -9.583 4.278 -3.885 1.00 0.00 C ATOM 148 CZ TYR A 12 -9.272 3.867 -5.162 1.00 0.00 C ATOM 149 OH TYR A 12 -9.733 4.583 -6.239 1.00 0.00 O ATOM 0 H TYR A 12 -5.252 0.274 -0.414 1.00 0.00 H new ATOM 0 HA TYR A 12 -6.312 0.700 -2.924 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -8.519 0.764 -1.644 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -7.934 2.239 -0.899 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -7.456 1.135 -4.443 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -9.363 3.882 -1.804 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -8.266 2.421 -6.369 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -10.185 5.161 -3.730 1.00 0.00 H new ATOM 0 HH TYR A 12 -10.257 5.348 -5.923 1.00 0.00 H new ATOM 159 N CYS A 13 -4.166 1.849 -1.571 1.00 0.00 N ATOM 160 CA CYS A 13 -3.142 2.706 -0.991 1.00 0.00 C ATOM 161 C CYS A 13 -3.427 2.894 0.495 1.00 0.00 C ATOM 162 O CYS A 13 -3.037 3.894 1.092 1.00 0.00 O ATOM 163 CB CYS A 13 -3.055 4.062 -1.700 1.00 0.00 C ATOM 164 SG CYS A 13 -2.111 4.031 -3.256 1.00 0.00 S ATOM 0 H CYS A 13 -3.826 0.940 -1.886 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.175 2.220 -1.123 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -4.065 4.416 -1.908 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.597 4.784 -1.024 1.00 0.00 H new HETATM 169 N NH2 A 14 -4.123 1.933 1.103 1.00 0.00 N TER 172 NH2 A 14