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+ -114:sc= 0.112 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -6.433 4.720 2.838 1.00 0.00 N ATOM 2 CA ALA A 1 -6.641 3.352 2.284 1.00 0.00 C ATOM 3 C ALA A 1 -5.300 2.627 2.173 1.00 0.00 C ATOM 4 O ALA A 1 -4.252 3.216 2.346 1.00 0.00 O ATOM 5 CB ALA A 1 -7.244 3.575 0.897 1.00 0.00 C ATOM 0 H1 ALA A 1 -6.881 4.787 3.774 1.00 0.00 H new ATOM 0 H2 ALA A 1 -5.414 4.907 2.928 1.00 0.00 H new ATOM 0 H3 ALA A 1 -6.859 5.422 2.199 1.00 0.00 H new ATOM 0 HA ALA A 1 -7.287 2.741 2.915 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -7.428 2.612 0.421 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -8.184 4.118 0.992 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -6.551 4.155 0.288 1.00 0.00 H new ATOM 13 N CYS A 2 -5.325 1.358 1.871 1.00 0.00 N ATOM 14 CA CYS A 2 -4.060 0.597 1.735 1.00 0.00 C ATOM 15 C CYS A 2 -4.144 -0.336 0.537 1.00 0.00 C ATOM 16 O CYS A 2 -4.685 -1.422 0.604 1.00 0.00 O ATOM 17 CB CYS A 2 -3.906 -0.198 3.036 1.00 0.00 C ATOM 18 SG CYS A 2 -2.691 -1.545 2.828 1.00 0.00 S ATOM 0 H CYS A 2 -6.174 0.816 1.712 1.00 0.00 H new ATOM 0 HA CYS A 2 -3.204 1.252 1.573 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -3.586 0.467 3.839 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -4.870 -0.613 3.331 1.00 0.00 H new ATOM 23 N ASP A 3 -3.553 0.070 -0.530 1.00 0.00 N ATOM 24 CA ASP A 3 -3.511 -0.782 -1.737 1.00 0.00 C ATOM 25 C ASP A 3 -2.095 -1.318 -1.802 1.00 0.00 C ATOM 26 O ASP A 3 -1.828 -2.461 -1.483 1.00 0.00 O ATOM 27 CB ASP A 3 -3.812 0.154 -2.914 1.00 0.00 C ATOM 28 CG ASP A 3 -5.032 -0.357 -3.682 1.00 0.00 C ATOM 29 OD1 ASP A 3 -4.910 -1.380 -4.335 1.00 0.00 O ATOM 30 OD2 ASP A 3 -6.067 0.285 -3.606 1.00 0.00 O ATOM 0 H ASP A 3 -3.087 0.972 -0.624 1.00 0.00 H new ATOM 0 HA ASP A 3 -4.218 -1.612 -1.743 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -3.997 1.164 -2.549 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -2.949 0.208 -3.578 1.00 0.00 H new ATOM 35 N CYS A 4 -1.181 -0.475 -2.145 1.00 0.00 N ATOM 36 CA CYS A 4 0.230 -0.875 -2.165 1.00 0.00 C ATOM 37 C CYS A 4 1.088 0.333 -1.763 1.00 0.00 C ATOM 38 O CYS A 4 2.158 0.549 -2.294 1.00 0.00 O ATOM 39 CB CYS A 4 0.491 -1.338 -3.594 1.00 0.00 C ATOM 40 SG CYS A 4 0.203 0.013 -4.758 1.00 0.00 S ATOM 0 H CYS A 4 -1.358 0.492 -2.417 1.00 0.00 H new ATOM 0 HA CYS A 4 0.475 -1.674 -1.465 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.518 -1.693 -3.686 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -0.160 -2.179 -3.835 1.00 0.00 H new ATOM 45 N ARG A 5 0.610 1.146 -0.841 1.00 0.00 N ATOM 46 CA ARG A 5 1.407 2.352 -0.438 1.00 0.00 C ATOM 47 C ARG A 5 1.230 2.742 1.036 1.00 0.00 C ATOM 48 O ARG A 5 2.168 3.180 1.673 1.00 0.00 O ATOM 49 CB ARG A 5 0.934 3.483 -1.356 1.00 0.00 C ATOM 50 CG ARG A 5 -0.556 3.755 -1.129 1.00 0.00 C ATOM 51 CD ARG A 5 -0.946 5.063 -1.822 1.00 0.00 C ATOM 52 NE ARG A 5 -0.305 6.134 -1.008 1.00 0.00 N ATOM 53 CZ ARG A 5 -0.770 6.422 0.178 1.00 0.00 C ATOM 54 NH1 ARG A 5 -1.775 7.243 0.303 1.00 0.00 N ATOM 55 NH2 ARG A 5 -0.229 5.886 1.238 1.00 0.00 N ATOM 0 H ARG A 5 -0.281 1.028 -0.359 1.00 0.00 H new ATOM 0 HA ARG A 5 2.472 2.141 -0.541 1.00 0.00 H new ATOM 0 HB2 ARG A 5 1.511 4.387 -1.160 1.00 0.00 H new ATOM 0 HB3 ARG A 5 1.108 3.214 -2.398 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -1.151 2.931 -1.522 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -0.767 3.819 -0.061 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -0.592 5.085 -2.853 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -2.029 5.186 -1.854 1.00 0.00 H new ATOM 0 HE ARG A 5 0.498 6.643 -1.378 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -2.198 7.661 -0.526 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -2.138 7.468 1.229 1.00 0.00 H new ATOM 0 HH21 ARG A 5 0.556 5.243 1.140 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -0.592 6.110 2.165 1.00 0.00 H new ATOM 69 N GLY A 6 0.064 2.592 1.586 1.00 0.00 N ATOM 70 CA GLY A 6 -0.135 2.971 3.023 1.00 0.00 C ATOM 71 C GLY A 6 0.569 1.929 3.886 1.00 0.00 C ATOM 72 O GLY A 6 1.768 1.982 4.074 1.00 0.00 O ATOM 0 H GLY A 6 -0.762 2.226 1.113 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.272 3.964 3.215 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -1.197 3.010 3.263 1.00 0.00 H new ATOM 76 N ASP A 7 -0.147 0.951 4.367 1.00 0.00 N ATOM 77 CA ASP A 7 0.512 -0.122 5.162 1.00 0.00 C ATOM 78 C ASP A 7 0.734 -1.311 4.224 1.00 0.00 C ATOM 79 O ASP A 7 0.713 -2.460 4.619 1.00 0.00 O ATOM 80 CB ASP A 7 -0.454 -0.462 6.307 1.00 0.00 C ATOM 81 CG ASP A 7 -1.766 -1.013 5.751 1.00 0.00 C ATOM 82 OD1 ASP A 7 -1.826 -2.206 5.502 1.00 0.00 O ATOM 83 OD2 ASP A 7 -2.692 -0.236 5.595 1.00 0.00 O ATOM 0 H ASP A 7 -1.154 0.848 4.245 1.00 0.00 H new ATOM 0 HA ASP A 7 1.476 0.167 5.580 1.00 0.00 H new ATOM 0 HB2 ASP A 7 0.003 -1.195 6.971 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -0.650 0.429 6.903 1.00 0.00 H new ATOM 88 N CYS A 8 0.949 -1.008 2.969 1.00 0.00 N ATOM 89 CA CYS A 8 1.183 -2.043 1.938 1.00 0.00 C ATOM 90 C CYS A 8 2.230 -1.472 0.983 1.00 0.00 C ATOM 91 O CYS A 8 2.580 -0.312 1.090 1.00 0.00 O ATOM 92 CB CYS A 8 -0.180 -2.255 1.246 1.00 0.00 C ATOM 93 SG CYS A 8 -1.288 -0.839 1.546 1.00 0.00 S ATOM 0 H CYS A 8 0.971 -0.052 2.614 1.00 0.00 H new ATOM 0 HA CYS A 8 1.546 -2.997 2.322 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.032 -2.385 0.174 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.643 -3.169 1.617 1.00 0.00 H new ATOM 98 N PHE A 9 2.771 -2.243 0.080 1.00 0.00 N ATOM 99 CA PHE A 9 3.818 -1.653 -0.811 1.00 0.00 C ATOM 100 C PHE A 9 3.674 -2.088 -2.269 1.00 0.00 C ATOM 101 O PHE A 9 3.572 -3.258 -2.584 1.00 0.00 O ATOM 102 CB PHE A 9 5.151 -2.134 -0.235 1.00 0.00 C ATOM 103 CG PHE A 9 5.194 -3.644 -0.218 1.00 0.00 C ATOM 104 CD1 PHE A 9 4.566 -4.349 0.814 1.00 0.00 C ATOM 105 CD2 PHE A 9 5.866 -4.337 -1.231 1.00 0.00 C ATOM 106 CE1 PHE A 9 4.609 -5.748 0.833 1.00 0.00 C ATOM 107 CE2 PHE A 9 5.910 -5.736 -1.212 1.00 0.00 C ATOM 108 CZ PHE A 9 5.281 -6.442 -0.179 1.00 0.00 C ATOM 0 H PHE A 9 2.546 -3.225 -0.080 1.00 0.00 H new ATOM 0 HA PHE A 9 3.733 -0.566 -0.831 1.00 0.00 H new ATOM 0 HB2 PHE A 9 5.976 -1.746 -0.833 1.00 0.00 H new ATOM 0 HB3 PHE A 9 5.280 -1.747 0.776 1.00 0.00 H new ATOM 0 HD1 PHE A 9 4.048 -3.814 1.596 1.00 0.00 H new ATOM 0 HD2 PHE A 9 6.351 -3.792 -2.028 1.00 0.00 H new ATOM 0 HE1 PHE A 9 4.123 -6.292 1.629 1.00 0.00 H new ATOM 0 HE2 PHE A 9 6.429 -6.271 -1.994 1.00 0.00 H new ATOM 0 HZ PHE A 9 5.315 -7.521 -0.164 1.00 0.00 H new ATOM 118 N CYS A 10 3.685 -1.131 -3.157 1.00 0.00 N ATOM 119 CA CYS A 10 3.572 -1.437 -4.620 1.00 0.00 C ATOM 120 C CYS A 10 4.926 -1.885 -5.183 1.00 0.00 C ATOM 121 O CYS A 10 5.065 -2.116 -6.368 1.00 0.00 O ATOM 122 CB CYS A 10 3.163 -0.107 -5.268 1.00 0.00 C ATOM 123 SG CYS A 10 1.606 -0.299 -6.170 1.00 0.00 S ATOM 0 H CYS A 10 3.768 -0.139 -2.933 1.00 0.00 H new ATOM 0 HA CYS A 10 2.859 -2.239 -4.812 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.055 0.660 -4.502 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.946 0.230 -5.948 1.00 0.00 H new ATOM 128 N GLY A 11 5.920 -2.017 -4.346 1.00 0.00 N ATOM 129 CA GLY A 11 7.265 -2.458 -4.826 1.00 0.00 C ATOM 130 C GLY A 11 7.687 -1.631 -6.044 1.00 0.00 C ATOM 131 O GLY A 11 8.230 -0.557 -5.848 1.00 0.00 O ATOM 132 OXT GLY A 11 7.460 -2.089 -7.152 1.00 0.00 O ATOM 0 H GLY A 11 5.859 -1.837 -3.344 1.00 0.00 H new ATOM 0 HA2 GLY A 11 7.999 -2.345 -4.028 1.00 0.00 H new ATOM 0 HA3 GLY A 11 7.238 -3.516 -5.087 1.00 0.00 H new TER 136 GLY A 11