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+ -115:sc= 0.0899 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -4.929 -3.360 2.186 1.00 0.00 N ATOM 2 CA ALA A 1 -5.294 -1.916 2.113 1.00 0.00 C ATOM 3 C ALA A 1 -4.272 -1.149 1.268 1.00 0.00 C ATOM 4 O ALA A 1 -3.329 -1.711 0.755 1.00 0.00 O ATOM 5 CB ALA A 1 -5.267 -1.426 3.562 1.00 0.00 C ATOM 0 H1 ALA A 1 -5.660 -3.927 1.711 1.00 0.00 H new ATOM 0 H2 ALA A 1 -4.013 -3.511 1.716 1.00 0.00 H new ATOM 0 H3 ALA A 1 -4.859 -3.650 3.182 1.00 0.00 H new ATOM 0 HA ALA A 1 -6.267 -1.762 1.647 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -5.526 -0.368 3.593 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -5.987 -1.993 4.151 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -4.268 -1.568 3.975 1.00 0.00 H new ATOM 13 N CYS A 2 -4.464 0.132 1.124 1.00 0.00 N ATOM 14 CA CYS A 2 -3.524 0.969 0.330 1.00 0.00 C ATOM 15 C CYS A 2 -3.375 2.309 1.040 1.00 0.00 C ATOM 16 O CYS A 2 -4.072 3.259 0.743 1.00 0.00 O ATOM 17 CB CYS A 2 -4.190 1.138 -1.037 1.00 0.00 C ATOM 18 SG CYS A 2 -3.717 -0.238 -2.114 1.00 0.00 S ATOM 0 H CYS A 2 -5.247 0.643 1.531 1.00 0.00 H new ATOM 0 HA CYS A 2 -2.532 0.531 0.221 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -5.274 1.169 -0.924 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -3.889 2.085 -1.485 1.00 0.00 H new ATOM 23 N ASP A 3 -2.502 2.384 2.003 1.00 0.00 N ATOM 24 CA ASP A 3 -2.352 3.667 2.758 1.00 0.00 C ATOM 25 C ASP A 3 -0.962 4.254 2.591 1.00 0.00 C ATOM 26 O ASP A 3 -0.797 5.354 2.102 1.00 0.00 O ATOM 27 CB ASP A 3 -2.611 3.298 4.219 1.00 0.00 C ATOM 28 CG ASP A 3 -4.092 2.964 4.406 1.00 0.00 C ATOM 29 OD1 ASP A 3 -4.914 3.804 4.078 1.00 0.00 O ATOM 30 OD2 ASP A 3 -4.379 1.875 4.876 1.00 0.00 O ATOM 0 H ASP A 3 -1.890 1.624 2.301 1.00 0.00 H new ATOM 0 HA ASP A 3 -3.042 4.428 2.394 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -1.996 2.444 4.504 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -2.329 4.126 4.870 1.00 0.00 H new ATOM 35 N CYS A 4 0.029 3.536 3.004 1.00 0.00 N ATOM 36 CA CYS A 4 1.425 4.045 2.877 1.00 0.00 C ATOM 37 C CYS A 4 1.694 4.405 1.408 1.00 0.00 C ATOM 38 O CYS A 4 1.207 5.404 0.914 1.00 0.00 O ATOM 39 CB CYS A 4 2.326 2.898 3.355 1.00 0.00 C ATOM 40 SG CYS A 4 1.852 2.395 5.032 1.00 0.00 S ATOM 0 H CYS A 4 -0.059 2.612 3.428 1.00 0.00 H new ATOM 0 HA CYS A 4 1.608 4.944 3.466 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.242 2.051 2.675 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.369 3.214 3.342 1.00 0.00 H new ATOM 45 N ARG A 5 2.437 3.605 0.694 1.00 0.00 N ATOM 46 CA ARG A 5 2.683 3.924 -0.738 1.00 0.00 C ATOM 47 C ARG A 5 2.977 2.642 -1.501 1.00 0.00 C ATOM 48 O ARG A 5 2.153 2.125 -2.229 1.00 0.00 O ATOM 49 CB ARG A 5 3.891 4.867 -0.748 1.00 0.00 C ATOM 50 CG ARG A 5 3.408 6.318 -0.703 1.00 0.00 C ATOM 51 CD ARG A 5 4.483 7.238 -1.287 1.00 0.00 C ATOM 52 NE ARG A 5 4.192 8.582 -0.715 1.00 0.00 N ATOM 53 CZ ARG A 5 3.671 9.514 -1.467 1.00 0.00 C ATOM 54 NH1 ARG A 5 2.591 9.269 -2.158 1.00 0.00 N ATOM 55 NH2 ARG A 5 4.230 10.692 -1.527 1.00 0.00 N ATOM 0 H ARG A 5 2.880 2.753 1.037 1.00 0.00 H new ATOM 0 HA ARG A 5 1.822 4.390 -1.217 1.00 0.00 H new ATOM 0 HB2 ARG A 5 4.534 4.660 0.108 1.00 0.00 H new ATOM 0 HB3 ARG A 5 4.489 4.699 -1.644 1.00 0.00 H new ATOM 0 HG2 ARG A 5 2.482 6.421 -1.268 1.00 0.00 H new ATOM 0 HG3 ARG A 5 3.188 6.606 0.325 1.00 0.00 H new ATOM 0 HD2 ARG A 5 5.483 6.901 -1.013 1.00 0.00 H new ATOM 0 HD3 ARG A 5 4.439 7.255 -2.376 1.00 0.00 H new ATOM 0 HE ARG A 5 4.400 8.775 0.265 1.00 0.00 H new ATOM 0 HH11 ARG A 5 2.153 8.349 -2.111 1.00 0.00 H new ATOM 0 HH12 ARG A 5 2.185 9.998 -2.745 1.00 0.00 H new ATOM 0 HH21 ARG A 5 5.073 10.884 -0.987 1.00 0.00 H new ATOM 0 HH22 ARG A 5 3.823 11.420 -2.114 1.00 0.00 H new ATOM 69 N GLY A 6 4.148 2.127 -1.309 1.00 0.00 N ATOM 70 CA GLY A 6 4.548 0.857 -1.978 1.00 0.00 C ATOM 71 C GLY A 6 4.858 -0.182 -0.900 1.00 0.00 C ATOM 72 O GLY A 6 5.561 -1.144 -1.138 1.00 0.00 O ATOM 0 H GLY A 6 4.863 2.535 -0.707 1.00 0.00 H new ATOM 0 HA2 GLY A 6 3.747 0.502 -2.627 1.00 0.00 H new ATOM 0 HA3 GLY A 6 5.421 1.020 -2.609 1.00 0.00 H new ATOM 76 N ASP A 7 4.331 0.001 0.286 1.00 0.00 N ATOM 77 CA ASP A 7 4.594 -0.980 1.375 1.00 0.00 C ATOM 78 C ASP A 7 3.273 -1.487 1.943 1.00 0.00 C ATOM 79 O ASP A 7 3.092 -2.668 2.171 1.00 0.00 O ATOM 80 CB ASP A 7 5.390 -0.212 2.434 1.00 0.00 C ATOM 81 CG ASP A 7 6.833 -0.032 1.961 1.00 0.00 C ATOM 82 OD1 ASP A 7 7.022 0.582 0.924 1.00 0.00 O ATOM 83 OD2 ASP A 7 7.725 -0.511 2.642 1.00 0.00 O ATOM 0 H ASP A 7 3.732 0.786 0.543 1.00 0.00 H new ATOM 0 HA ASP A 7 5.145 -1.852 1.024 1.00 0.00 H new ATOM 0 HB2 ASP A 7 4.932 0.760 2.614 1.00 0.00 H new ATOM 0 HB3 ASP A 7 5.372 -0.753 3.380 1.00 0.00 H new ATOM 88 N CYS A 8 2.336 -0.606 2.133 1.00 0.00 N ATOM 89 CA CYS A 8 1.005 -1.027 2.645 1.00 0.00 C ATOM 90 C CYS A 8 0.080 -1.264 1.446 1.00 0.00 C ATOM 91 O CYS A 8 -1.126 -1.183 1.547 1.00 0.00 O ATOM 92 CB CYS A 8 0.517 0.155 3.483 1.00 0.00 C ATOM 93 SG CYS A 8 1.617 0.391 4.900 1.00 0.00 S ATOM 0 H CYS A 8 2.434 0.394 1.955 1.00 0.00 H new ATOM 0 HA CYS A 8 1.033 -1.944 3.233 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.492 1.059 2.875 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.501 -0.026 3.827 1.00 0.00 H new ATOM 98 N PHE A 9 0.661 -1.528 0.303 1.00 0.00 N ATOM 99 CA PHE A 9 -0.131 -1.743 -0.941 1.00 0.00 C ATOM 100 C PHE A 9 -1.303 -2.714 -0.718 1.00 0.00 C ATOM 101 O PHE A 9 -1.468 -3.271 0.350 1.00 0.00 O ATOM 102 CB PHE A 9 0.874 -2.269 -1.981 1.00 0.00 C ATOM 103 CG PHE A 9 1.204 -3.732 -1.763 1.00 0.00 C ATOM 104 CD1 PHE A 9 1.450 -4.232 -0.477 1.00 0.00 C ATOM 105 CD2 PHE A 9 1.274 -4.587 -2.867 1.00 0.00 C ATOM 106 CE1 PHE A 9 1.761 -5.586 -0.304 1.00 0.00 C ATOM 107 CE2 PHE A 9 1.585 -5.935 -2.691 1.00 0.00 C ATOM 108 CZ PHE A 9 1.828 -6.435 -1.412 1.00 0.00 C ATOM 0 H PHE A 9 1.671 -1.605 0.180 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.602 -0.820 -1.279 1.00 0.00 H new ATOM 0 HB2 PHE A 9 0.463 -2.135 -2.982 1.00 0.00 H new ATOM 0 HB3 PHE A 9 1.789 -1.680 -1.931 1.00 0.00 H new ATOM 0 HD1 PHE A 9 1.400 -3.574 0.378 1.00 0.00 H new ATOM 0 HD2 PHE A 9 1.087 -4.203 -3.859 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.949 -5.974 0.686 1.00 0.00 H new ATOM 0 HE2 PHE A 9 1.638 -6.592 -3.546 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.068 -7.479 -1.278 1.00 0.00 H new ATOM 118 N CYS A 10 -2.134 -2.891 -1.716 1.00 0.00 N ATOM 119 CA CYS A 10 -3.320 -3.788 -1.562 1.00 0.00 C ATOM 120 C CYS A 10 -3.012 -5.220 -2.021 1.00 0.00 C ATOM 121 O CYS A 10 -3.910 -5.976 -2.343 1.00 0.00 O ATOM 122 CB CYS A 10 -4.390 -3.172 -2.469 1.00 0.00 C ATOM 123 SG CYS A 10 -5.070 -1.682 -1.699 1.00 0.00 S ATOM 0 H CYS A 10 -2.041 -2.452 -2.632 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.630 -3.861 -0.520 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.958 -2.926 -3.439 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -5.186 -3.894 -2.649 1.00 0.00 H new ATOM 128 N GLY A 11 -1.766 -5.608 -2.054 1.00 0.00 N ATOM 129 CA GLY A 11 -1.446 -6.994 -2.503 1.00 0.00 C ATOM 130 C GLY A 11 -1.383 -7.029 -4.029 1.00 0.00 C ATOM 131 O GLY A 11 -0.285 -7.022 -4.558 1.00 0.00 O ATOM 132 OXT GLY A 11 -2.437 -7.065 -4.643 1.00 0.00 O ATOM 0 H GLY A 11 -0.964 -5.034 -1.793 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -0.493 -7.314 -2.081 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -2.204 -7.689 -2.143 1.00 0.00 H new TER 136 GLY A 11