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+ -103:sc= 0.0478 (180deg=0) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=-0.0072) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.725 -0.254 0.728 1.00 75.33 N ATOM 2 CA CYS A 1 2.361 -0.207 -0.583 1.00 61.50 C ATOM 3 C CYS A 1 2.544 1.234 -1.048 1.00 4.54 C ATOM 4 O CYS A 1 1.766 2.118 -0.687 1.00 44.31 O ATOM 5 CB CYS A 1 1.528 -0.982 -1.606 1.00 30.42 C ATOM 6 SG CYS A 1 -0.026 -0.157 -2.078 1.00 2.22 S ATOM 0 H1 CYS A 1 2.441 -0.460 1.454 1.00 75.33 H new ATOM 0 H2 CYS A 1 1.280 0.664 0.931 1.00 75.33 H new ATOM 0 H3 CYS A 1 1.000 -1.000 0.736 1.00 75.33 H new ATOM 0 HA CYS A 1 3.344 -0.671 -0.498 1.00 61.50 H new ATOM 0 HB2 CYS A 1 2.129 -1.142 -2.501 1.00 30.42 H new ATOM 0 HB3 CYS A 1 1.295 -1.966 -1.199 1.00 30.42 H new ATOM 11 N CYS A 2 3.578 1.465 -1.850 1.00 62.31 N ATOM 12 CA CYS A 2 3.865 2.798 -2.365 1.00 2.23 C ATOM 13 C CYS A 2 3.687 2.847 -3.880 1.00 24.55 C ATOM 14 O CYS A 2 3.895 1.850 -4.571 1.00 70.53 O ATOM 15 CB CYS A 2 5.290 3.215 -1.994 1.00 11.01 C ATOM 16 SG CYS A 2 5.820 2.662 -0.341 1.00 61.42 S ATOM 0 H CYS A 2 4.232 0.745 -2.158 1.00 62.31 H new ATOM 0 HA CYS A 2 3.160 3.495 -1.912 1.00 2.23 H new ATOM 0 HB2 CYS A 2 5.979 2.815 -2.738 1.00 11.01 H new ATOM 0 HB3 CYS A 2 5.364 4.301 -2.043 1.00 11.01 H new ATOM 21 N ARG A 3 3.302 4.013 -4.388 1.00 22.44 N ATOM 22 CA ARG A 3 3.096 4.191 -5.820 1.00 15.13 C ATOM 23 C ARG A 3 4.363 4.712 -6.491 1.00 52.31 C ATOM 24 O ARG A 3 4.948 4.041 -7.342 1.00 41.54 O ATOM 25 CB ARG A 3 1.937 5.158 -6.073 1.00 21.32 C ATOM 26 CG ARG A 3 0.577 4.481 -6.112 1.00 33.11 C ATOM 27 CD ARG A 3 -0.146 4.758 -7.421 1.00 20.11 C ATOM 28 NE ARG A 3 0.555 4.183 -8.566 1.00 22.34 N ATOM 29 CZ ARG A 3 0.149 4.324 -9.823 1.00 24.54 C ATOM 30 NH1 ARG A 3 -0.947 5.017 -10.095 1.00 12.31 N ATOM 31 NH2 ARG A 3 0.841 3.770 -10.810 1.00 43.14 N ATOM 0 H ARG A 3 3.127 4.848 -3.829 1.00 22.44 H new ATOM 0 HA ARG A 3 2.851 3.220 -6.250 1.00 15.13 H new ATOM 0 HB2 ARG A 3 1.933 5.919 -5.292 1.00 21.32 H new ATOM 0 HB3 ARG A 3 2.104 5.673 -7.019 1.00 21.32 H new ATOM 0 HG2 ARG A 3 0.701 3.406 -5.984 1.00 33.11 H new ATOM 0 HG3 ARG A 3 -0.030 4.833 -5.278 1.00 33.11 H new ATOM 0 HD2 ARG A 3 -1.155 4.349 -7.371 1.00 20.11 H new ATOM 0 HD3 ARG A 3 -0.245 5.835 -7.560 1.00 20.11 H new ATOM 0 HE ARG A 3 1.403 3.644 -8.391 1.00 22.34 H new ATOM 0 HH11 ARG A 3 -1.481 5.444 -9.338 1.00 12.31 H new ATOM 0 HH12 ARG A 3 -1.256 5.124 -11.061 1.00 12.31 H new ATOM 0 HH21 ARG A 3 1.685 3.236 -10.604 1.00 43.14 H new ATOM 0 HH22 ARG A 3 0.529 3.878 -11.775 1.00 43.14 H new ATOM 45 N LEU A 4 4.781 5.912 -6.103 1.00 71.01 N ATOM 46 CA LEU A 4 5.979 6.524 -6.667 1.00 52.25 C ATOM 47 C LEU A 4 7.207 6.194 -5.825 1.00 42.45 C ATOM 48 O LEU A 4 8.293 5.966 -6.357 1.00 61.41 O ATOM 49 CB LEU A 4 5.804 8.041 -6.763 1.00 32.22 C ATOM 50 CG LEU A 4 5.162 8.563 -8.049 1.00 34.15 C ATOM 51 CD1 LEU A 4 6.022 8.217 -9.254 1.00 21.23 C ATOM 52 CD2 LEU A 4 3.759 7.996 -8.212 1.00 52.31 C ATOM 0 H LEU A 4 4.308 6.480 -5.400 1.00 71.01 H new ATOM 0 HA LEU A 4 6.128 6.118 -7.668 1.00 52.25 H new ATOM 0 HB2 LEU A 4 5.199 8.371 -5.919 1.00 32.22 H new ATOM 0 HB3 LEU A 4 6.783 8.507 -6.654 1.00 32.22 H new ATOM 0 HG LEU A 4 5.089 9.648 -7.981 1.00 34.15 H new ATOM 0 HD11 LEU A 4 5.549 8.597 -10.160 1.00 21.23 H new ATOM 0 HD12 LEU A 4 7.006 8.671 -9.141 1.00 21.23 H new ATOM 0 HD13 LEU A 4 6.128 7.135 -9.326 1.00 21.23 H new ATOM 0 HD21 LEU A 4 3.317 8.378 -9.132 1.00 52.31 H new ATOM 0 HD22 LEU A 4 3.809 6.908 -8.258 1.00 52.31 H new ATOM 0 HD23 LEU A 4 3.145 8.295 -7.363 1.00 52.31 H new ATOM 64 N ALA A 5 7.027 6.170 -4.509 1.00 54.10 N ATOM 65 CA ALA A 5 8.119 5.864 -3.594 1.00 31.03 C ATOM 66 C ALA A 5 8.386 4.364 -3.540 1.00 63.42 C ATOM 67 O ALA A 5 9.257 3.904 -2.801 1.00 61.31 O ATOM 68 CB ALA A 5 7.807 6.396 -2.203 1.00 11.31 C ATOM 0 H ALA A 5 6.135 6.359 -4.052 1.00 54.10 H new ATOM 0 HA ALA A 5 9.019 6.354 -3.965 1.00 31.03 H new ATOM 0 HB1 ALA A 5 8.631 6.160 -1.530 1.00 11.31 H new ATOM 0 HB2 ALA A 5 7.673 7.477 -2.248 1.00 11.31 H new ATOM 0 HB3 ALA A 5 6.892 5.933 -1.833 1.00 11.31 H new ATOM 74 N CYS A 6 7.632 3.604 -4.328 1.00 14.54 N ATOM 75 CA CYS A 6 7.786 2.155 -4.370 1.00 12.45 C ATOM 76 C CYS A 6 9.219 1.771 -4.727 1.00 33.13 C ATOM 77 O CYS A 6 9.667 0.664 -4.432 1.00 5.00 O ATOM 78 CB CYS A 6 6.815 1.547 -5.384 1.00 1.51 C ATOM 79 SG CYS A 6 7.512 1.354 -7.056 1.00 33.31 S ATOM 0 H CYS A 6 6.908 3.969 -4.947 1.00 14.54 H new ATOM 0 HA CYS A 6 7.559 1.761 -3.379 1.00 12.45 H new ATOM 0 HB2 CYS A 6 6.492 0.571 -5.022 1.00 1.51 H new ATOM 0 HB3 CYS A 6 5.926 2.176 -5.443 1.00 1.51 H new ATOM 84 N GLY A 7 9.932 2.695 -5.364 1.00 22.52 N ATOM 85 CA GLY A 7 11.306 2.434 -5.751 1.00 24.03 C ATOM 86 C GLY A 7 12.273 2.582 -4.592 1.00 71.23 C ATOM 87 O GLY A 7 13.428 2.162 -4.680 1.00 35.13 O ATOM 0 H GLY A 7 9.583 3.619 -5.619 1.00 22.52 H new ATOM 0 HA2 GLY A 7 11.381 1.425 -6.156 1.00 24.03 H new ATOM 0 HA3 GLY A 7 11.592 3.120 -6.549 1.00 24.03 H new ATOM 91 N LEU A 8 11.802 3.182 -3.504 1.00 63.54 N ATOM 92 CA LEU A 8 12.634 3.386 -2.323 1.00 73.31 C ATOM 93 C LEU A 8 12.514 2.207 -1.363 1.00 30.14 C ATOM 94 O LEU A 8 12.118 2.370 -0.209 1.00 53.35 O ATOM 95 CB LEU A 8 12.235 4.680 -1.612 1.00 50.11 C ATOM 96 CG LEU A 8 12.597 5.980 -2.331 1.00 63.03 C ATOM 97 CD1 LEU A 8 11.815 7.147 -1.750 1.00 54.45 C ATOM 98 CD2 LEU A 8 14.094 6.241 -2.240 1.00 73.31 C ATOM 0 H LEU A 8 10.849 3.535 -3.415 1.00 63.54 H new ATOM 0 HA LEU A 8 13.672 3.462 -2.648 1.00 73.31 H new ATOM 0 HB2 LEU A 8 11.157 4.665 -1.451 1.00 50.11 H new ATOM 0 HB3 LEU A 8 12.704 4.690 -0.628 1.00 50.11 H new ATOM 0 HG LEU A 8 12.329 5.877 -3.383 1.00 63.03 H new ATOM 0 HD11 LEU A 8 12.086 8.063 -2.274 1.00 54.45 H new ATOM 0 HD12 LEU A 8 10.747 6.964 -1.868 1.00 54.45 H new ATOM 0 HD13 LEU A 8 12.051 7.252 -0.691 1.00 54.45 H new ATOM 0 HD21 LEU A 8 14.333 7.170 -2.757 1.00 73.31 H new ATOM 0 HD22 LEU A 8 14.386 6.323 -1.193 1.00 73.31 H new ATOM 0 HD23 LEU A 8 14.636 5.417 -2.705 1.00 73.31 H new ATOM 110 N GLY A 9 12.862 1.018 -1.846 1.00 53.13 N ATOM 111 CA GLY A 9 12.788 -0.171 -1.017 1.00 42.40 C ATOM 112 C GLY A 9 11.368 -0.501 -0.602 1.00 22.00 C ATOM 113 O GLY A 9 11.142 -1.066 0.469 1.00 52.24 O ATOM 0 H GLY A 9 13.194 0.857 -2.797 1.00 53.13 H new ATOM 0 HA2 GLY A 9 13.210 -1.016 -1.561 1.00 42.40 H new ATOM 0 HA3 GLY A 9 13.400 -0.028 -0.126 1.00 42.40 H new ATOM 117 N CYS A 10 10.408 -0.147 -1.450 1.00 21.13 N ATOM 118 CA CYS A 10 9.002 -0.407 -1.165 1.00 61.03 C ATOM 119 C CYS A 10 8.325 -1.092 -2.349 1.00 41.53 C ATOM 120 O CYS A 10 7.737 -0.433 -3.208 1.00 34.14 O ATOM 121 CB CYS A 10 8.277 0.899 -0.834 1.00 42.04 C ATOM 122 SG CYS A 10 6.475 0.720 -0.639 1.00 11.13 S ATOM 0 H CYS A 10 10.578 0.321 -2.340 1.00 21.13 H new ATOM 0 HA CYS A 10 8.948 -1.073 -0.303 1.00 61.03 H new ATOM 0 HB2 CYS A 10 8.692 1.309 0.086 1.00 42.04 H new ATOM 0 HB3 CYS A 10 8.476 1.623 -1.624 1.00 42.04 H new ATOM 127 N HIS A 11 8.413 -2.417 -2.389 1.00 33.34 N ATOM 128 CA HIS A 11 7.808 -3.192 -3.467 1.00 1.15 C ATOM 129 C HIS A 11 7.114 -4.435 -2.919 1.00 32.22 C ATOM 130 O HIS A 11 7.367 -4.874 -1.797 1.00 4.02 O ATOM 131 CB HIS A 11 8.869 -3.595 -4.490 1.00 64.44 C ATOM 132 CG HIS A 11 10.251 -3.685 -3.918 1.00 14.20 C ATOM 133 ND1 HIS A 11 11.195 -2.692 -4.072 1.00 52.22 N ATOM 134 CD2 HIS A 11 10.845 -4.657 -3.187 1.00 14.54 C ATOM 135 CE1 HIS A 11 12.310 -3.050 -3.462 1.00 5.41 C ATOM 136 NE2 HIS A 11 12.124 -4.238 -2.916 1.00 42.21 N ATOM 0 H HIS A 11 8.897 -2.977 -1.688 1.00 33.34 H new ATOM 0 HA HIS A 11 7.061 -2.567 -3.956 1.00 1.15 H new ATOM 0 HB2 HIS A 11 8.599 -4.560 -4.920 1.00 64.44 H new ATOM 0 HB3 HIS A 11 8.869 -2.872 -5.305 1.00 64.44 H new ATOM 0 HD2 HIS A 11 10.396 -5.589 -2.875 1.00 14.54 H new ATOM 0 HE1 HIS A 11 13.220 -2.470 -3.417 1.00 5.41 H new ATOM 0 HE2 HIS A 11 12.818 -4.759 -2.380 1.00 42.21 H new ATOM 159 N CYS A 13 5.045 -2.522 -6.166 1.00 54.43 N ATOM 160 CA CYS A 13 4.347 -1.245 -6.256 1.00 10.43 C ATOM 161 C CYS A 13 2.867 -1.454 -6.566 1.00 5.43 C ATOM 162 O CYS A 13 2.503 -2.447 -7.207 1.00 31.41 O ATOM 163 CB CYS A 13 4.986 -0.365 -7.332 1.00 74.14 C ATOM 164 SG CYS A 13 6.785 -0.590 -7.505 1.00 2.51 S ATOM 0 HA CYS A 13 4.431 -0.745 -5.291 1.00 10.43 H new ATOM 0 HB2 CYS A 13 4.510 -0.577 -8.289 1.00 74.14 H new ATOM 0 HB3 CYS A 13 4.782 0.680 -7.100 1.00 74.14 H new ATOM 169 N CYS A 14 2.037 -0.523 -6.112 1.00 1.13 N ATOM 170 CA CYS A 14 0.591 -0.620 -6.321 1.00 4.34 C ATOM 171 C CYS A 14 0.224 0.137 -7.606 1.00 35.31 C ATOM 172 O CYS A 14 0.623 1.285 -7.812 1.00 3.41 O ATOM 173 CB CYS A 14 -0.133 -0.003 -5.118 1.00 53.53 C ATOM 174 SG CYS A 14 -0.531 -1.197 -3.785 1.00 53.11 S ATOM 0 H CYS A 14 2.335 0.306 -5.598 1.00 1.13 H new ATOM 0 HA CYS A 14 0.291 -1.663 -6.419 1.00 4.34 H new ATOM 0 HB2 CYS A 14 0.487 0.792 -4.704 1.00 53.53 H new ATOM 0 HB3 CYS A 14 -1.057 0.460 -5.463 1.00 53.53 H new