USER MOD reduce.3.24.130724 H: found=0, std=0, add=59, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 59 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 ALA N :NH3+ -131:sc= 0.0957 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -3.706 -3.385 2.592 1.00 0.00 N ATOM 2 CA ALA A 1 -4.554 -2.288 2.040 1.00 0.00 C ATOM 3 C ALA A 1 -3.884 -1.671 0.808 1.00 0.00 C ATOM 4 O ALA A 1 -2.901 -2.178 0.313 1.00 0.00 O ATOM 5 CB ALA A 1 -4.657 -1.262 3.170 1.00 0.00 C ATOM 0 H1 ALA A 1 -4.291 -4.230 2.750 1.00 0.00 H new ATOM 0 H2 ALA A 1 -2.947 -3.610 1.917 1.00 0.00 H new ATOM 0 H3 ALA A 1 -3.288 -3.080 3.494 1.00 0.00 H new ATOM 0 HA ALA A 1 -5.535 -2.642 1.722 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -5.267 -0.420 2.843 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -5.117 -1.726 4.042 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -3.660 -0.907 3.431 1.00 0.00 H new ATOM 13 N CYS A 2 -4.411 -0.580 0.319 1.00 0.00 N ATOM 14 CA CYS A 2 -3.816 0.096 -0.873 1.00 0.00 C ATOM 15 C CYS A 2 -3.892 1.607 -0.669 1.00 0.00 C ATOM 16 O CYS A 2 -4.768 2.267 -1.195 1.00 0.00 O ATOM 17 CB CYS A 2 -4.687 -0.337 -2.054 1.00 0.00 C ATOM 18 SG CYS A 2 -3.922 -1.751 -2.886 1.00 0.00 S ATOM 0 H CYS A 2 -5.239 -0.122 0.699 1.00 0.00 H new ATOM 0 HA CYS A 2 -2.771 -0.165 -1.037 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -5.685 -0.604 -1.705 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -4.805 0.490 -2.754 1.00 0.00 H new ATOM 23 N ASP A 3 -2.997 2.162 0.100 1.00 0.00 N ATOM 24 CA ASP A 3 -3.050 3.637 0.342 1.00 0.00 C ATOM 25 C ASP A 3 -1.673 4.263 0.210 1.00 0.00 C ATOM 26 O ASP A 3 -1.426 5.049 -0.681 1.00 0.00 O ATOM 27 CB ASP A 3 -3.565 3.789 1.772 1.00 0.00 C ATOM 28 CG ASP A 3 -5.093 3.723 1.778 1.00 0.00 C ATOM 29 OD1 ASP A 3 -5.706 4.573 1.153 1.00 0.00 O ATOM 30 OD2 ASP A 3 -5.625 2.823 2.407 1.00 0.00 O ATOM 0 H ASP A 3 -2.238 1.667 0.568 1.00 0.00 H new ATOM 0 HA ASP A 3 -3.690 4.138 -0.384 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -3.155 3.000 2.403 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -3.230 4.738 2.191 1.00 0.00 H new ATOM 35 N CYS A 4 -0.789 3.922 1.093 1.00 0.00 N ATOM 36 CA CYS A 4 0.597 4.486 1.038 1.00 0.00 C ATOM 37 C CYS A 4 1.156 4.306 -0.384 1.00 0.00 C ATOM 38 O CYS A 4 0.696 4.935 -1.318 1.00 0.00 O ATOM 39 CB CYS A 4 1.410 3.677 2.058 1.00 0.00 C ATOM 40 SG CYS A 4 0.607 3.711 3.681 1.00 0.00 S ATOM 0 H CYS A 4 -0.959 3.272 1.861 1.00 0.00 H new ATOM 0 HA CYS A 4 0.631 5.550 1.271 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.510 2.647 1.717 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.417 4.086 2.136 1.00 0.00 H new ATOM 45 N ARG A 5 2.122 3.447 -0.577 1.00 0.00 N ATOM 46 CA ARG A 5 2.648 3.242 -1.951 1.00 0.00 C ATOM 47 C ARG A 5 3.232 1.838 -2.068 1.00 0.00 C ATOM 48 O ARG A 5 2.585 0.915 -2.521 1.00 0.00 O ATOM 49 CB ARG A 5 3.721 4.319 -2.149 1.00 0.00 C ATOM 50 CG ARG A 5 3.073 5.593 -2.701 1.00 0.00 C ATOM 51 CD ARG A 5 3.961 6.196 -3.794 1.00 0.00 C ATOM 52 NE ARG A 5 3.452 7.584 -3.980 1.00 0.00 N ATOM 53 CZ ARG A 5 2.748 7.891 -5.038 1.00 0.00 C ATOM 54 NH1 ARG A 5 3.348 8.230 -6.146 1.00 0.00 N ATOM 55 NH2 ARG A 5 1.444 7.864 -4.985 1.00 0.00 N ATOM 0 H ARG A 5 2.563 2.886 0.151 1.00 0.00 H new ATOM 0 HA ARG A 5 1.875 3.327 -2.714 1.00 0.00 H new ATOM 0 HB2 ARG A 5 4.217 4.532 -1.202 1.00 0.00 H new ATOM 0 HB3 ARG A 5 4.488 3.961 -2.836 1.00 0.00 H new ATOM 0 HG2 ARG A 5 2.087 5.364 -3.106 1.00 0.00 H new ATOM 0 HG3 ARG A 5 2.928 6.315 -1.898 1.00 0.00 H new ATOM 0 HD2 ARG A 5 5.009 6.196 -3.496 1.00 0.00 H new ATOM 0 HD3 ARG A 5 3.893 5.623 -4.719 1.00 0.00 H new ATOM 0 HE ARG A 5 3.654 8.297 -3.279 1.00 0.00 H new ATOM 0 HH11 ARG A 5 4.367 8.256 -6.187 1.00 0.00 H new ATOM 0 HH12 ARG A 5 2.798 8.469 -6.971 1.00 0.00 H new ATOM 0 HH21 ARG A 5 0.974 7.603 -4.118 1.00 0.00 H new ATOM 0 HH22 ARG A 5 0.895 8.104 -5.811 1.00 0.00 H new ATOM 69 N GLY A 6 4.448 1.680 -1.647 1.00 0.00 N ATOM 70 CA GLY A 6 5.105 0.345 -1.705 1.00 0.00 C ATOM 71 C GLY A 6 5.017 -0.327 -0.330 1.00 0.00 C ATOM 72 O GLY A 6 5.650 -1.335 -0.091 1.00 0.00 O ATOM 0 H GLY A 6 5.026 2.426 -1.259 1.00 0.00 H new ATOM 0 HA2 GLY A 6 4.622 -0.278 -2.458 1.00 0.00 H new ATOM 0 HA3 GLY A 6 6.148 0.453 -2.003 1.00 0.00 H new ATOM 76 N ASP A 7 4.237 0.216 0.577 1.00 0.00 N ATOM 77 CA ASP A 7 4.125 -0.409 1.932 1.00 0.00 C ATOM 78 C ASP A 7 2.683 -0.816 2.212 1.00 0.00 C ATOM 79 O ASP A 7 2.405 -1.949 2.554 1.00 0.00 O ATOM 80 CB ASP A 7 4.591 0.665 2.917 1.00 0.00 C ATOM 81 CG ASP A 7 6.119 0.656 2.997 1.00 0.00 C ATOM 82 OD1 ASP A 7 6.671 -0.394 3.279 1.00 0.00 O ATOM 83 OD2 ASP A 7 6.711 1.700 2.776 1.00 0.00 O ATOM 0 H ASP A 7 3.678 1.058 0.438 1.00 0.00 H new ATOM 0 HA ASP A 7 4.727 -1.314 2.015 1.00 0.00 H new ATOM 0 HB2 ASP A 7 4.239 1.645 2.596 1.00 0.00 H new ATOM 0 HB3 ASP A 7 4.164 0.480 3.902 1.00 0.00 H new ATOM 88 N CYS A 8 1.761 0.084 2.045 1.00 0.00 N ATOM 89 CA CYS A 8 0.335 -0.268 2.267 1.00 0.00 C ATOM 90 C CYS A 8 -0.215 -0.864 0.973 1.00 0.00 C ATOM 91 O CYS A 8 -1.306 -0.553 0.547 1.00 0.00 O ATOM 92 CB CYS A 8 -0.361 1.052 2.591 1.00 0.00 C ATOM 93 SG CYS A 8 0.324 1.756 4.116 1.00 0.00 S ATOM 0 H CYS A 8 1.932 1.049 1.764 1.00 0.00 H new ATOM 0 HA CYS A 8 0.188 -0.993 3.067 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.231 1.753 1.767 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.433 0.889 2.705 1.00 0.00 H new ATOM 98 N PHE A 9 0.565 -1.697 0.335 1.00 0.00 N ATOM 99 CA PHE A 9 0.146 -2.310 -0.957 1.00 0.00 C ATOM 100 C PHE A 9 -0.824 -3.478 -0.732 1.00 0.00 C ATOM 101 O PHE A 9 -1.003 -3.944 0.377 1.00 0.00 O ATOM 102 CB PHE A 9 1.446 -2.811 -1.599 1.00 0.00 C ATOM 103 CG PHE A 9 2.136 -3.801 -0.684 1.00 0.00 C ATOM 104 CD1 PHE A 9 1.632 -5.099 -0.546 1.00 0.00 C ATOM 105 CD2 PHE A 9 3.283 -3.420 0.021 1.00 0.00 C ATOM 106 CE1 PHE A 9 2.273 -6.015 0.297 1.00 0.00 C ATOM 107 CE2 PHE A 9 3.924 -4.335 0.865 1.00 0.00 C ATOM 108 CZ PHE A 9 3.418 -5.632 1.002 1.00 0.00 C ATOM 0 H PHE A 9 1.489 -1.982 0.661 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.380 -1.593 -1.588 1.00 0.00 H new ATOM 0 HB2 PHE A 9 1.228 -3.282 -2.558 1.00 0.00 H new ATOM 0 HB3 PHE A 9 2.108 -1.969 -1.801 1.00 0.00 H new ATOM 0 HD1 PHE A 9 0.747 -5.395 -1.090 1.00 0.00 H new ATOM 0 HD2 PHE A 9 3.674 -2.419 -0.086 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.883 -7.017 0.403 1.00 0.00 H new ATOM 0 HE2 PHE A 9 4.808 -4.040 1.410 1.00 0.00 H new ATOM 0 HZ PHE A 9 3.912 -6.338 1.653 1.00 0.00 H new ATOM 118 N CYS A 10 -1.451 -3.953 -1.780 1.00 0.00 N ATOM 119 CA CYS A 10 -2.406 -5.095 -1.635 1.00 0.00 C ATOM 120 C CYS A 10 -1.765 -6.398 -2.121 1.00 0.00 C ATOM 121 O CYS A 10 -2.320 -7.469 -1.969 1.00 0.00 O ATOM 122 CB CYS A 10 -3.604 -4.737 -2.516 1.00 0.00 C ATOM 123 SG CYS A 10 -4.506 -3.347 -1.791 1.00 0.00 S ATOM 0 H CYS A 10 -1.343 -3.599 -2.730 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.694 -5.249 -0.595 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.265 -4.478 -3.519 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.264 -5.599 -2.615 1.00 0.00 H new ATOM 128 N GLY A 11 -0.605 -6.313 -2.705 1.00 0.00 N ATOM 129 CA GLY A 11 0.079 -7.542 -3.206 1.00 0.00 C ATOM 130 C GLY A 11 1.291 -7.145 -4.050 1.00 0.00 C ATOM 131 O GLY A 11 1.682 -5.992 -3.984 1.00 0.00 O ATOM 132 OXT GLY A 11 1.809 -8.002 -4.748 1.00 0.00 O ATOM 0 H GLY A 11 -0.096 -5.443 -2.859 1.00 0.00 H new ATOM 0 HA2 GLY A 11 0.394 -8.163 -2.367 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.612 -8.138 -3.802 1.00 0.00 H new TER 136 GLY A 11