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+ -120:sc= 0.1 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 4.279 -1.497 -3.199 1.00 0.00 N ATOM 2 CA ALA A 1 4.852 -0.496 -2.255 1.00 0.00 C ATOM 3 C ALA A 1 3.990 -0.399 -0.995 1.00 0.00 C ATOM 4 O ALA A 1 3.033 -1.124 -0.829 1.00 0.00 O ATOM 5 CB ALA A 1 4.828 0.828 -3.018 1.00 0.00 C ATOM 0 H1 ALA A 1 4.974 -2.251 -3.370 1.00 0.00 H new ATOM 0 H2 ALA A 1 3.417 -1.908 -2.788 1.00 0.00 H new ATOM 0 H3 ALA A 1 4.046 -1.031 -4.099 1.00 0.00 H new ATOM 0 HA ALA A 1 5.858 -0.765 -1.933 1.00 0.00 H new ATOM 0 HB1 ALA A 1 5.236 1.619 -2.388 1.00 0.00 H new ATOM 0 HB2 ALA A 1 5.430 0.738 -3.922 1.00 0.00 H new ATOM 0 HB3 ALA A 1 3.801 1.073 -3.289 1.00 0.00 H new ATOM 13 N CYS A 2 4.320 0.500 -0.114 1.00 0.00 N ATOM 14 CA CYS A 2 3.526 0.669 1.137 1.00 0.00 C ATOM 15 C CYS A 2 3.377 2.163 1.408 1.00 0.00 C ATOM 16 O CYS A 2 4.050 2.723 2.250 1.00 0.00 O ATOM 17 CB CYS A 2 4.320 -0.015 2.272 1.00 0.00 C ATOM 18 SG CYS A 2 5.830 -0.816 1.648 1.00 0.00 S ATOM 0 H CYS A 2 5.114 1.133 -0.206 1.00 0.00 H new ATOM 0 HA CYS A 2 2.533 0.226 1.060 1.00 0.00 H new ATOM 0 HB2 CYS A 2 4.586 0.725 3.027 1.00 0.00 H new ATOM 0 HB3 CYS A 2 3.690 -0.758 2.761 1.00 0.00 H new ATOM 23 N ASP A 3 2.509 2.819 0.684 1.00 0.00 N ATOM 24 CA ASP A 3 2.340 4.289 0.892 1.00 0.00 C ATOM 25 C ASP A 3 0.870 4.661 0.876 1.00 0.00 C ATOM 26 O ASP A 3 0.349 5.221 1.818 1.00 0.00 O ATOM 27 CB ASP A 3 3.080 4.938 -0.278 1.00 0.00 C ATOM 28 CG ASP A 3 4.575 4.628 -0.174 1.00 0.00 C ATOM 29 OD1 ASP A 3 5.207 5.140 0.736 1.00 0.00 O ATOM 30 OD2 ASP A 3 5.064 3.883 -1.008 1.00 0.00 O ATOM 0 H ASP A 3 1.915 2.407 -0.035 1.00 0.00 H new ATOM 0 HA ASP A 3 2.731 4.619 1.854 1.00 0.00 H new ATOM 0 HB2 ASP A 3 2.686 4.565 -1.223 1.00 0.00 H new ATOM 0 HB3 ASP A 3 2.920 6.016 -0.270 1.00 0.00 H new ATOM 35 N CYS A 4 0.207 4.345 -0.188 1.00 0.00 N ATOM 36 CA CYS A 4 -1.250 4.652 -0.291 1.00 0.00 C ATOM 37 C CYS A 4 -1.971 4.032 0.919 1.00 0.00 C ATOM 38 O CYS A 4 -1.712 4.405 2.047 1.00 0.00 O ATOM 39 CB CYS A 4 -1.710 4.014 -1.608 1.00 0.00 C ATOM 40 SG CYS A 4 -0.700 4.621 -2.987 1.00 0.00 S ATOM 0 H CYS A 4 0.608 3.882 -1.004 1.00 0.00 H new ATOM 0 HA CYS A 4 -1.467 5.720 -0.288 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -1.632 2.929 -1.541 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -2.760 4.248 -1.786 1.00 0.00 H new ATOM 45 N ARG A 5 -2.854 3.084 0.728 1.00 0.00 N ATOM 46 CA ARG A 5 -3.518 2.485 1.923 1.00 0.00 C ATOM 47 C ARG A 5 -4.006 1.074 1.620 1.00 0.00 C ATOM 48 O ARG A 5 -3.797 0.149 2.379 1.00 0.00 O ATOM 49 CB ARG A 5 -4.682 3.421 2.274 1.00 0.00 C ATOM 50 CG ARG A 5 -5.571 3.644 1.050 1.00 0.00 C ATOM 51 CD ARG A 5 -6.518 4.813 1.318 1.00 0.00 C ATOM 52 NE ARG A 5 -7.793 4.178 1.746 1.00 0.00 N ATOM 53 CZ ARG A 5 -8.792 4.099 0.912 1.00 0.00 C ATOM 54 NH1 ARG A 5 -8.767 3.221 -0.052 1.00 0.00 N ATOM 55 NH2 ARG A 5 -9.814 4.900 1.039 1.00 0.00 N ATOM 0 H ARG A 5 -3.137 2.708 -0.177 1.00 0.00 H new ATOM 0 HA ARG A 5 -2.828 2.392 2.762 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -5.270 2.993 3.086 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -4.295 4.376 2.630 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -4.957 3.852 0.174 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -6.142 2.741 0.832 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -6.124 5.471 2.092 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -6.659 5.421 0.424 1.00 0.00 H new ATOM 0 HE ARG A 5 -7.886 3.805 2.691 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -7.966 2.597 -0.153 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -9.548 3.158 -0.705 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -9.832 5.589 1.791 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -10.595 4.838 0.386 1.00 0.00 H new ATOM 69 N GLY A 6 -4.659 0.919 0.514 1.00 0.00 N ATOM 70 CA GLY A 6 -5.182 -0.418 0.116 1.00 0.00 C ATOM 71 C GLY A 6 -4.682 -0.761 -1.288 1.00 0.00 C ATOM 72 O GLY A 6 -4.920 -1.843 -1.787 1.00 0.00 O ATOM 0 H GLY A 6 -4.859 1.670 -0.146 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -4.853 -1.176 0.827 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -6.272 -0.415 0.135 1.00 0.00 H new ATOM 76 N ASP A 7 -3.977 0.141 -1.927 1.00 0.00 N ATOM 77 CA ASP A 7 -3.460 -0.155 -3.292 1.00 0.00 C ATOM 78 C ASP A 7 -1.946 -0.291 -3.247 1.00 0.00 C ATOM 79 O ASP A 7 -1.377 -1.240 -3.751 1.00 0.00 O ATOM 80 CB ASP A 7 -3.893 1.028 -4.156 1.00 0.00 C ATOM 81 CG ASP A 7 -5.387 0.899 -4.462 1.00 0.00 C ATOM 82 OD1 ASP A 7 -5.739 0.018 -5.229 1.00 0.00 O ATOM 83 OD2 ASP A 7 -6.152 1.679 -3.921 1.00 0.00 O ATOM 0 H ASP A 7 -3.740 1.063 -1.562 1.00 0.00 H new ATOM 0 HA ASP A 7 -3.847 -1.091 -3.695 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -3.694 1.966 -3.637 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -3.319 1.048 -5.082 1.00 0.00 H new ATOM 88 N CYS A 8 -1.297 0.628 -2.608 1.00 0.00 N ATOM 89 CA CYS A 8 0.174 0.537 -2.475 1.00 0.00 C ATOM 90 C CYS A 8 0.456 -0.222 -1.185 1.00 0.00 C ATOM 91 O CYS A 8 1.105 0.269 -0.290 1.00 0.00 O ATOM 92 CB CYS A 8 0.670 1.979 -2.382 1.00 0.00 C ATOM 93 SG CYS A 8 0.075 2.939 -3.801 1.00 0.00 S ATOM 0 H CYS A 8 -1.723 1.444 -2.169 1.00 0.00 H new ATOM 0 HA CYS A 8 0.664 0.024 -3.303 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.320 2.432 -1.455 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.760 1.995 -2.354 1.00 0.00 H new ATOM 98 N PHE A 9 -0.085 -1.403 -1.079 1.00 0.00 N ATOM 99 CA PHE A 9 0.085 -2.214 0.160 1.00 0.00 C ATOM 100 C PHE A 9 1.390 -3.015 0.121 1.00 0.00 C ATOM 101 O PHE A 9 1.957 -3.246 -0.929 1.00 0.00 O ATOM 102 CB PHE A 9 -1.124 -3.160 0.195 1.00 0.00 C ATOM 103 CG PHE A 9 -1.138 -4.045 -1.032 1.00 0.00 C ATOM 104 CD1 PHE A 9 -0.269 -5.139 -1.121 1.00 0.00 C ATOM 105 CD2 PHE A 9 -2.030 -3.776 -2.076 1.00 0.00 C ATOM 106 CE1 PHE A 9 -0.292 -5.961 -2.253 1.00 0.00 C ATOM 107 CE2 PHE A 9 -2.052 -4.597 -3.209 1.00 0.00 C ATOM 108 CZ PHE A 9 -1.183 -5.690 -3.298 1.00 0.00 C ATOM 0 H PHE A 9 -0.645 -1.847 -1.807 1.00 0.00 H new ATOM 0 HA PHE A 9 0.138 -1.582 1.046 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.086 -3.775 1.094 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.046 -2.580 0.244 1.00 0.00 H new ATOM 0 HD1 PHE A 9 0.419 -5.349 -0.316 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -2.702 -2.934 -2.007 1.00 0.00 H new ATOM 0 HE1 PHE A 9 0.378 -6.805 -2.321 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -2.740 -4.387 -4.015 1.00 0.00 H new ATOM 0 HZ PHE A 9 -1.200 -6.324 -4.172 1.00 0.00 H new ATOM 118 N CYS A 10 1.864 -3.441 1.261 1.00 0.00 N ATOM 119 CA CYS A 10 3.128 -4.232 1.304 1.00 0.00 C ATOM 120 C CYS A 10 2.905 -5.519 2.100 1.00 0.00 C ATOM 121 O CYS A 10 3.801 -6.024 2.747 1.00 0.00 O ATOM 122 CB CYS A 10 4.140 -3.331 2.015 1.00 0.00 C ATOM 123 SG CYS A 10 5.211 -2.542 0.787 1.00 0.00 S ATOM 0 H CYS A 10 1.428 -3.274 2.168 1.00 0.00 H new ATOM 0 HA CYS A 10 3.473 -4.520 0.311 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.620 -2.573 2.601 1.00 0.00 H new ATOM 0 HB3 CYS A 10 4.738 -3.917 2.712 1.00 0.00 H new ATOM 128 N GLY A 11 1.713 -6.048 2.057 1.00 0.00 N ATOM 129 CA GLY A 11 1.419 -7.300 2.809 1.00 0.00 C ATOM 130 C GLY A 11 -0.092 -7.535 2.829 1.00 0.00 C ATOM 131 O GLY A 11 -0.508 -8.538 3.383 1.00 0.00 O ATOM 132 OXT GLY A 11 -0.807 -6.706 2.289 1.00 0.00 O ATOM 0 H GLY A 11 0.927 -5.665 1.531 1.00 0.00 H new ATOM 0 HA2 GLY A 11 1.924 -8.145 2.342 1.00 0.00 H new ATOM 0 HA3 GLY A 11 1.800 -7.224 3.827 1.00 0.00 H new TER 136 GLY A 11