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+ -108:sc= 0.047 (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 1.681 -0.277 0.537 1.00 65.22 N ATOM 2 CA CYS A 1 2.358 -0.250 -0.754 1.00 62.12 C ATOM 3 C CYS A 1 2.552 1.184 -1.237 1.00 2.53 C ATOM 4 O CYS A 1 1.761 2.072 -0.915 1.00 62.21 O ATOM 5 CB CYS A 1 1.559 -1.044 -1.789 1.00 70.32 C ATOM 6 SG CYS A 1 0.019 -0.231 -2.323 1.00 33.11 S ATOM 0 H1 CYS A 1 2.357 -0.552 1.278 1.00 65.22 H new ATOM 0 H2 CYS A 1 1.300 0.667 0.749 1.00 65.22 H new ATOM 0 H3 CYS A 1 0.902 -0.966 0.506 1.00 65.22 H new ATOM 0 HA CYS A 1 3.339 -0.709 -0.631 1.00 62.12 H new ATOM 0 HB2 CYS A 1 2.188 -1.217 -2.663 1.00 70.32 H new ATOM 0 HB3 CYS A 1 1.316 -2.021 -1.373 1.00 70.32 H new ATOM 11 N CYS A 2 3.610 1.405 -2.011 1.00 33.43 N ATOM 12 CA CYS A 2 3.909 2.730 -2.538 1.00 42.23 C ATOM 13 C CYS A 2 3.778 2.753 -4.058 1.00 63.15 C ATOM 14 O CYS A 2 4.010 1.745 -4.727 1.00 11.32 O ATOM 15 CB CYS A 2 5.321 3.157 -2.130 1.00 55.45 C ATOM 16 SG CYS A 2 5.801 2.632 -0.453 1.00 51.55 S ATOM 0 H CYS A 2 4.275 0.682 -2.287 1.00 33.43 H new ATOM 0 HA CYS A 2 3.189 3.432 -2.118 1.00 42.23 H new ATOM 0 HB2 CYS A 2 6.034 2.747 -2.845 1.00 55.45 H new ATOM 0 HB3 CYS A 2 5.393 4.243 -2.194 1.00 55.45 H new ATOM 21 N ARG A 3 3.406 3.909 -4.597 1.00 50.25 N ATOM 22 CA ARG A 3 3.243 4.063 -6.038 1.00 44.41 C ATOM 23 C ARG A 3 4.529 4.577 -6.678 1.00 44.55 C ATOM 24 O ARG A 3 5.143 3.895 -7.500 1.00 33.40 O ATOM 25 CB ARG A 3 2.091 5.022 -6.343 1.00 33.10 C ATOM 26 CG ARG A 3 0.717 4.390 -6.190 1.00 13.44 C ATOM 27 CD ARG A 3 0.070 4.128 -7.541 1.00 1.13 C ATOM 28 NE ARG A 3 -0.463 5.349 -8.138 1.00 55.14 N ATOM 29 CZ ARG A 3 -1.339 5.356 -9.137 1.00 15.50 C ATOM 30 NH1 ARG A 3 -1.778 4.214 -9.647 1.00 34.14 N ATOM 31 NH2 ARG A 3 -1.779 6.509 -9.627 1.00 64.44 N ATOM 0 H ARG A 3 3.212 4.753 -4.058 1.00 50.25 H new ATOM 0 HA ARG A 3 3.013 3.084 -6.459 1.00 44.41 H new ATOM 0 HB2 ARG A 3 2.161 5.884 -5.679 1.00 33.10 H new ATOM 0 HB3 ARG A 3 2.199 5.394 -7.362 1.00 33.10 H new ATOM 0 HG2 ARG A 3 0.806 3.453 -5.640 1.00 13.44 H new ATOM 0 HG3 ARG A 3 0.077 5.046 -5.600 1.00 13.44 H new ATOM 0 HD2 ARG A 3 0.804 3.685 -8.215 1.00 1.13 H new ATOM 0 HD3 ARG A 3 -0.734 3.401 -7.423 1.00 1.13 H new ATOM 0 HE ARG A 3 -0.146 6.245 -7.768 1.00 55.14 H new ATOM 0 HH11 ARG A 3 -1.443 3.326 -9.273 1.00 34.14 H new ATOM 0 HH12 ARG A 3 -2.450 4.223 -10.414 1.00 34.14 H new ATOM 0 HH21 ARG A 3 -1.444 7.390 -9.237 1.00 64.44 H new ATOM 0 HH22 ARG A 3 -2.451 6.514 -10.394 1.00 64.44 H new ATOM 45 N LEU A 4 4.932 5.785 -6.298 1.00 21.23 N ATOM 46 CA LEU A 4 6.145 6.391 -6.835 1.00 2.42 C ATOM 47 C LEU A 4 7.348 6.080 -5.950 1.00 32.43 C ATOM 48 O LEU A 4 8.450 5.846 -6.444 1.00 23.34 O ATOM 49 CB LEU A 4 5.969 7.906 -6.961 1.00 22.34 C ATOM 50 CG LEU A 4 4.759 8.376 -7.768 1.00 71.13 C ATOM 51 CD1 LEU A 4 4.775 9.889 -7.922 1.00 33.22 C ATOM 52 CD2 LEU A 4 4.732 7.700 -9.131 1.00 60.13 C ATOM 0 H LEU A 4 4.436 6.364 -5.620 1.00 21.23 H new ATOM 0 HA LEU A 4 6.325 5.968 -7.823 1.00 2.42 H new ATOM 0 HB2 LEU A 4 5.898 8.328 -5.959 1.00 22.34 H new ATOM 0 HB3 LEU A 4 6.868 8.319 -7.418 1.00 22.34 H new ATOM 0 HG LEU A 4 3.855 8.096 -7.227 1.00 71.13 H new ATOM 0 HD11 LEU A 4 3.906 10.205 -8.499 1.00 33.22 H new ATOM 0 HD12 LEU A 4 4.746 10.355 -6.937 1.00 33.22 H new ATOM 0 HD13 LEU A 4 5.685 10.192 -8.440 1.00 33.22 H new ATOM 0 HD21 LEU A 4 3.864 8.046 -9.692 1.00 60.13 H new ATOM 0 HD22 LEU A 4 5.641 7.949 -9.679 1.00 60.13 H new ATOM 0 HD23 LEU A 4 4.672 6.620 -9.000 1.00 60.13 H new ATOM 64 N ALA A 5 7.126 6.076 -4.639 1.00 44.23 N ATOM 65 CA ALA A 5 8.191 5.789 -3.686 1.00 34.24 C ATOM 66 C ALA A 5 8.460 4.290 -3.599 1.00 43.40 C ATOM 67 O ALA A 5 9.309 3.846 -2.826 1.00 21.43 O ATOM 68 CB ALA A 5 7.834 6.343 -2.314 1.00 61.02 C ATOM 0 H ALA A 5 6.219 6.268 -4.214 1.00 44.23 H new ATOM 0 HA ALA A 5 9.101 6.276 -4.037 1.00 34.24 H new ATOM 0 HB1 ALA A 5 8.638 6.122 -1.612 1.00 61.02 H new ATOM 0 HB2 ALA A 5 7.698 7.422 -2.382 1.00 61.02 H new ATOM 0 HB3 ALA A 5 6.910 5.882 -1.965 1.00 61.02 H new ATOM 74 N CYS A 6 7.732 3.516 -4.397 1.00 25.03 N ATOM 75 CA CYS A 6 7.892 2.067 -4.410 1.00 32.12 C ATOM 76 C CYS A 6 9.336 1.681 -4.716 1.00 41.21 C ATOM 77 O CYS A 6 9.779 0.581 -4.390 1.00 34.24 O ATOM 78 CB CYS A 6 6.955 1.439 -5.443 1.00 54.24 C ATOM 79 SG CYS A 6 7.703 1.220 -7.090 1.00 2.13 S ATOM 0 H CYS A 6 7.026 3.868 -5.043 1.00 25.03 H new ATOM 0 HA CYS A 6 7.636 1.690 -3.420 1.00 32.12 H new ATOM 0 HB2 CYS A 6 6.624 0.468 -5.074 1.00 54.24 H new ATOM 0 HB3 CYS A 6 6.067 2.064 -5.539 1.00 54.24 H new ATOM 84 N GLY A 7 10.067 2.597 -5.346 1.00 34.40 N ATOM 85 CA GLY A 7 11.453 2.334 -5.686 1.00 12.11 C ATOM 86 C GLY A 7 12.382 2.504 -4.501 1.00 25.02 C ATOM 87 O GLY A 7 13.540 2.086 -4.546 1.00 5.34 O ATOM 0 H GLY A 7 9.724 3.516 -5.626 1.00 34.40 H new ATOM 0 HA2 GLY A 7 11.543 1.319 -6.072 1.00 12.11 H new ATOM 0 HA3 GLY A 7 11.762 3.007 -6.486 1.00 12.11 H new ATOM 91 N LEU A 8 11.877 3.120 -3.438 1.00 31.21 N ATOM 92 CA LEU A 8 12.671 3.346 -2.235 1.00 73.10 C ATOM 93 C LEU A 8 12.525 2.182 -1.259 1.00 55.54 C ATOM 94 O LEU A 8 12.092 2.363 -0.122 1.00 3.41 O ATOM 95 CB LEU A 8 12.247 4.650 -1.558 1.00 53.40 C ATOM 96 CG LEU A 8 12.523 5.934 -2.342 1.00 31.02 C ATOM 97 CD1 LEU A 8 11.729 7.095 -1.762 1.00 64.41 C ATOM 98 CD2 LEU A 8 14.012 6.250 -2.340 1.00 75.24 C ATOM 0 H LEU A 8 10.921 3.472 -3.384 1.00 31.21 H new ATOM 0 HA LEU A 8 13.718 3.420 -2.529 1.00 73.10 H new ATOM 0 HB2 LEU A 8 11.178 4.597 -1.350 1.00 53.40 H new ATOM 0 HB3 LEU A 8 12.755 4.719 -0.596 1.00 53.40 H new ATOM 0 HG LEU A 8 12.205 5.783 -3.374 1.00 31.02 H new ATOM 0 HD11 LEU A 8 11.938 8.000 -2.333 1.00 64.41 H new ATOM 0 HD12 LEU A 8 10.664 6.870 -1.816 1.00 64.41 H new ATOM 0 HD13 LEU A 8 12.015 7.248 -0.721 1.00 64.41 H new ATOM 0 HD21 LEU A 8 14.190 7.167 -2.902 1.00 75.24 H new ATOM 0 HD22 LEU A 8 14.355 6.381 -1.314 1.00 75.24 H new ATOM 0 HD23 LEU A 8 14.559 5.428 -2.803 1.00 75.24 H new ATOM 110 N GLY A 9 12.890 0.987 -1.713 1.00 1.04 N ATOM 111 CA GLY A 9 12.794 -0.188 -0.867 1.00 21.14 C ATOM 112 C GLY A 9 11.363 -0.516 -0.490 1.00 71.33 C ATOM 113 O GLY A 9 11.105 -1.064 0.582 1.00 71.21 O ATOM 0 H GLY A 9 13.250 0.812 -2.651 1.00 1.04 H new ATOM 0 HA2 GLY A 9 13.235 -1.041 -1.383 1.00 21.14 H new ATOM 0 HA3 GLY A 9 13.378 -0.028 0.040 1.00 21.14 H new ATOM 117 N CYS A 10 10.429 -0.179 -1.373 1.00 74.30 N ATOM 118 CA CYS A 10 9.015 -0.439 -1.128 1.00 61.10 C ATOM 119 C CYS A 10 8.377 -1.145 -2.321 1.00 0.10 C ATOM 120 O CYS A 10 7.814 -0.503 -3.208 1.00 13.52 O ATOM 121 CB CYS A 10 8.277 0.870 -0.841 1.00 72.12 C ATOM 122 SG CYS A 10 6.470 0.688 -0.699 1.00 12.52 S ATOM 0 H CYS A 10 10.626 0.275 -2.265 1.00 74.30 H new ATOM 0 HA CYS A 10 8.936 -1.091 -0.258 1.00 61.10 H new ATOM 0 HB2 CYS A 10 8.662 1.297 0.085 1.00 72.12 H new ATOM 0 HB3 CYS A 10 8.499 1.582 -1.636 1.00 72.12 H new ATOM 127 N HIS A 11 8.469 -2.471 -2.336 1.00 3.03 N ATOM 128 CA HIS A 11 7.900 -3.265 -3.419 1.00 3.11 C ATOM 129 C HIS A 11 7.193 -4.501 -2.873 1.00 20.54 C ATOM 130 O HIS A 11 7.413 -4.921 -1.736 1.00 61.13 O ATOM 131 CB HIS A 11 8.994 -3.682 -4.403 1.00 11.41 C ATOM 132 CG HIS A 11 10.357 -3.757 -3.787 1.00 31.23 C ATOM 133 ND1 HIS A 11 11.303 -2.764 -3.928 1.00 11.11 N ATOM 134 CD2 HIS A 11 10.931 -4.715 -3.021 1.00 53.05 C ATOM 135 CE1 HIS A 11 12.400 -3.108 -3.278 1.00 21.22 C ATOM 136 NE2 HIS A 11 12.200 -4.288 -2.718 1.00 42.15 N ATOM 0 H HIS A 11 8.932 -3.018 -1.610 1.00 3.03 H new ATOM 0 HA HIS A 11 7.167 -2.650 -3.941 1.00 3.11 H new ATOM 0 HB2 HIS A 11 8.741 -4.655 -4.824 1.00 11.41 H new ATOM 0 HB3 HIS A 11 9.017 -2.973 -5.230 1.00 11.41 H new ATOM 0 HD2 HIS A 11 10.475 -5.642 -2.707 1.00 53.05 H new ATOM 0 HE1 HIS A 11 13.306 -2.524 -3.215 1.00 21.22 H new ATOM 0 HE2 HIS A 11 12.878 -4.799 -2.153 1.00 42.15 H new ATOM 159 N CYS A 13 5.220 -2.648 -6.213 1.00 53.41 N ATOM 160 CA CYS A 13 4.522 -1.375 -6.345 1.00 13.52 C ATOM 161 C CYS A 13 3.053 -1.593 -6.697 1.00 21.31 C ATOM 162 O CYS A 13 2.711 -2.598 -7.333 1.00 23.50 O ATOM 163 CB CYS A 13 5.191 -0.510 -7.415 1.00 71.44 C ATOM 164 SG CYS A 13 6.995 -0.732 -7.529 1.00 25.21 S ATOM 0 HA CYS A 13 4.575 -0.860 -5.386 1.00 13.52 H new ATOM 0 HB2 CYS A 13 4.746 -0.739 -8.383 1.00 71.44 H new ATOM 0 HB3 CYS A 13 4.977 0.538 -7.206 1.00 71.44 H new ATOM 169 N CYS A 14 2.206 -0.658 -6.284 1.00 24.21 N ATOM 170 CA CYS A 14 0.768 -0.763 -6.536 1.00 22.12 C ATOM 171 C CYS A 14 0.438 -0.030 -7.845 1.00 3.25 C ATOM 172 O CYS A 14 0.841 1.117 -8.058 1.00 23.45 O ATOM 173 CB CYS A 14 0.005 -0.128 -5.367 1.00 71.12 C ATOM 174 SG CYS A 14 -0.431 -1.301 -4.027 1.00 32.11 S ATOM 0 H CYS A 14 2.486 0.180 -5.774 1.00 24.21 H new ATOM 0 HA CYS A 14 0.475 -1.809 -6.625 1.00 22.12 H new ATOM 0 HB2 CYS A 14 0.609 0.676 -4.948 1.00 71.12 H new ATOM 0 HB3 CYS A 14 -0.909 0.326 -5.749 1.00 71.12 H new