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+ -110:sc= 0.124 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -7.538 -0.778 -4.639 1.00 0.00 N ATOM 2 CA ALA A 1 -7.307 0.340 -3.680 1.00 0.00 C ATOM 3 C ALA A 1 -5.824 0.417 -3.315 1.00 0.00 C ATOM 4 O ALA A 1 -5.035 -0.420 -3.705 1.00 0.00 O ATOM 5 CB ALA A 1 -8.155 -0.003 -2.457 1.00 0.00 C ATOM 0 H1 ALA A 1 -7.775 -0.390 -5.574 1.00 0.00 H new ATOM 0 H2 ALA A 1 -6.677 -1.356 -4.712 1.00 0.00 H new ATOM 0 H3 ALA A 1 -8.324 -1.369 -4.300 1.00 0.00 H new ATOM 0 HA ALA A 1 -7.579 1.310 -4.096 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -8.038 0.776 -1.703 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -9.203 -0.071 -2.749 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -7.830 -0.958 -2.045 1.00 0.00 H new ATOM 13 N CYS A 2 -5.440 1.406 -2.557 1.00 0.00 N ATOM 14 CA CYS A 2 -4.015 1.532 -2.159 1.00 0.00 C ATOM 15 C CYS A 2 -3.950 1.896 -0.682 1.00 0.00 C ATOM 16 O CYS A 2 -3.992 3.053 -0.311 1.00 0.00 O ATOM 17 CB CYS A 2 -3.445 2.657 -3.042 1.00 0.00 C ATOM 18 SG CYS A 2 -1.975 3.441 -2.293 1.00 0.00 S ATOM 0 H CYS A 2 -6.056 2.134 -2.196 1.00 0.00 H new ATOM 0 HA CYS A 2 -3.446 0.612 -2.293 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -3.181 2.252 -4.019 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -4.213 3.412 -3.207 1.00 0.00 H new ATOM 23 N ASP A 3 -3.806 0.919 0.156 1.00 0.00 N ATOM 24 CA ASP A 3 -3.690 1.209 1.605 1.00 0.00 C ATOM 25 C ASP A 3 -2.203 1.178 1.889 1.00 0.00 C ATOM 26 O ASP A 3 -1.628 2.136 2.374 1.00 0.00 O ATOM 27 CB ASP A 3 -4.469 0.101 2.344 1.00 0.00 C ATOM 28 CG ASP A 3 -4.038 -1.283 1.846 1.00 0.00 C ATOM 29 OD1 ASP A 3 -4.421 -1.643 0.742 1.00 0.00 O ATOM 30 OD2 ASP A 3 -3.343 -1.964 2.579 1.00 0.00 O ATOM 0 H ASP A 3 -3.763 -0.068 -0.097 1.00 0.00 H new ATOM 0 HA ASP A 3 -4.099 2.168 1.924 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -4.293 0.179 3.417 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -5.539 0.234 2.186 1.00 0.00 H new ATOM 35 N CYS A 4 -1.561 0.127 1.498 1.00 0.00 N ATOM 36 CA CYS A 4 -0.106 0.062 1.634 1.00 0.00 C ATOM 37 C CYS A 4 0.456 -1.053 0.730 1.00 0.00 C ATOM 38 O CYS A 4 1.330 -1.796 1.133 1.00 0.00 O ATOM 39 CB CYS A 4 0.132 -0.190 3.113 1.00 0.00 C ATOM 40 SG CYS A 4 -0.462 -1.826 3.575 1.00 0.00 S ATOM 0 H CYS A 4 -1.995 -0.699 1.085 1.00 0.00 H new ATOM 0 HA CYS A 4 0.404 0.972 1.317 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.196 -0.106 3.336 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -0.379 0.570 3.705 1.00 0.00 H new ATOM 45 N ARG A 5 -0.062 -1.212 -0.473 1.00 0.00 N ATOM 46 CA ARG A 5 0.443 -2.324 -1.349 1.00 0.00 C ATOM 47 C ARG A 5 0.411 -1.982 -2.848 1.00 0.00 C ATOM 48 O ARG A 5 1.301 -2.348 -3.593 1.00 0.00 O ATOM 49 CB ARG A 5 -0.495 -3.498 -1.063 1.00 0.00 C ATOM 50 CG ARG A 5 -0.176 -4.104 0.307 1.00 0.00 C ATOM 51 CD ARG A 5 -0.627 -5.569 0.340 1.00 0.00 C ATOM 52 NE ARG A 5 -2.095 -5.533 0.076 1.00 0.00 N ATOM 53 CZ ARG A 5 -2.908 -5.019 0.961 1.00 0.00 C ATOM 54 NH1 ARG A 5 -2.764 -5.307 2.225 1.00 0.00 N ATOM 55 NH2 ARG A 5 -3.866 -4.220 0.580 1.00 0.00 N ATOM 0 H ARG A 5 -0.797 -0.632 -0.878 1.00 0.00 H new ATOM 0 HA ARG A 5 1.489 -2.534 -1.128 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -1.531 -3.160 -1.088 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -0.388 -4.256 -1.839 1.00 0.00 H new ATOM 0 HG2 ARG A 5 0.894 -4.038 0.505 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -0.681 -3.540 1.092 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -0.106 -6.158 -0.414 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -0.412 -6.026 1.306 1.00 0.00 H new ATOM 0 HE ARG A 5 -2.465 -5.910 -0.797 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -2.017 -5.934 2.523 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -3.399 -4.905 2.915 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -3.981 -3.996 -0.409 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -4.500 -3.819 1.271 1.00 0.00 H new ATOM 69 N GLY A 6 -0.603 -1.313 -3.300 1.00 0.00 N ATOM 70 CA GLY A 6 -0.688 -0.981 -4.757 1.00 0.00 C ATOM 71 C GLY A 6 0.351 0.090 -5.063 1.00 0.00 C ATOM 72 O GLY A 6 1.505 -0.210 -5.311 1.00 0.00 O ATOM 0 H GLY A 6 -1.381 -0.978 -2.731 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -0.506 -1.870 -5.361 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -1.687 -0.624 -5.008 1.00 0.00 H new ATOM 76 N ASP A 7 -0.027 1.335 -5.015 1.00 0.00 N ATOM 77 CA ASP A 7 0.971 2.413 -5.264 1.00 0.00 C ATOM 78 C ASP A 7 1.448 2.943 -3.911 1.00 0.00 C ATOM 79 O ASP A 7 1.843 4.081 -3.767 1.00 0.00 O ATOM 80 CB ASP A 7 0.244 3.484 -6.078 1.00 0.00 C ATOM 81 CG ASP A 7 -0.976 3.989 -5.309 1.00 0.00 C ATOM 82 OD1 ASP A 7 -2.035 3.408 -5.474 1.00 0.00 O ATOM 83 OD2 ASP A 7 -0.830 4.952 -4.576 1.00 0.00 O ATOM 0 H ASP A 7 -0.976 1.653 -4.816 1.00 0.00 H new ATOM 0 HA ASP A 7 1.850 2.072 -5.812 1.00 0.00 H new ATOM 0 HB2 ASP A 7 0.920 4.313 -6.289 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -0.066 3.074 -7.039 1.00 0.00 H new ATOM 88 N CYS A 8 1.425 2.088 -2.922 1.00 0.00 N ATOM 89 CA CYS A 8 1.879 2.453 -1.566 1.00 0.00 C ATOM 90 C CYS A 8 2.589 1.222 -0.989 1.00 0.00 C ATOM 91 O CYS A 8 2.513 0.153 -1.562 1.00 0.00 O ATOM 92 CB CYS A 8 0.598 2.815 -0.792 1.00 0.00 C ATOM 93 SG CYS A 8 -0.856 1.956 -1.482 1.00 0.00 S ATOM 0 H CYS A 8 1.099 1.126 -3.011 1.00 0.00 H new ATOM 0 HA CYS A 8 2.575 3.291 -1.525 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.717 2.548 0.258 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.439 3.893 -0.831 1.00 0.00 H new ATOM 98 N PHE A 9 3.294 1.336 0.104 1.00 0.00 N ATOM 99 CA PHE A 9 3.998 0.130 0.632 1.00 0.00 C ATOM 100 C PHE A 9 3.859 0.022 2.149 1.00 0.00 C ATOM 101 O PHE A 9 4.240 0.908 2.887 1.00 0.00 O ATOM 102 CB PHE A 9 5.472 0.301 0.220 1.00 0.00 C ATOM 103 CG PHE A 9 6.035 1.593 0.767 1.00 0.00 C ATOM 104 CD1 PHE A 9 5.772 2.805 0.116 1.00 0.00 C ATOM 105 CD2 PHE A 9 6.831 1.578 1.920 1.00 0.00 C ATOM 106 CE1 PHE A 9 6.303 4.000 0.619 1.00 0.00 C ATOM 107 CE2 PHE A 9 7.362 2.773 2.421 1.00 0.00 C ATOM 108 CZ PHE A 9 7.097 3.984 1.771 1.00 0.00 C ATOM 0 H PHE A 9 3.413 2.192 0.645 1.00 0.00 H new ATOM 0 HA PHE A 9 3.571 -0.788 0.229 1.00 0.00 H new ATOM 0 HB2 PHE A 9 6.058 -0.541 0.589 1.00 0.00 H new ATOM 0 HB3 PHE A 9 5.554 0.295 -0.867 1.00 0.00 H new ATOM 0 HD1 PHE A 9 5.160 2.818 -0.774 1.00 0.00 H new ATOM 0 HD2 PHE A 9 7.035 0.644 2.423 1.00 0.00 H new ATOM 0 HE1 PHE A 9 6.099 4.934 0.117 1.00 0.00 H new ATOM 0 HE2 PHE A 9 7.976 2.760 3.309 1.00 0.00 H new ATOM 0 HZ PHE A 9 7.505 4.906 2.159 1.00 0.00 H new ATOM 118 N CYS A 10 3.307 -1.070 2.614 1.00 0.00 N ATOM 119 CA CYS A 10 3.131 -1.249 4.091 1.00 0.00 C ATOM 120 C CYS A 10 4.493 -1.399 4.765 1.00 0.00 C ATOM 121 O CYS A 10 4.626 -1.252 5.966 1.00 0.00 O ATOM 122 CB CYS A 10 2.358 -2.564 4.236 1.00 0.00 C ATOM 123 SG CYS A 10 0.783 -2.303 5.079 1.00 0.00 S ATOM 0 H CYS A 10 2.971 -1.843 2.040 1.00 0.00 H new ATOM 0 HA CYS A 10 2.620 -0.401 4.547 1.00 0.00 H new ATOM 0 HB2 CYS A 10 2.180 -2.995 3.251 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.958 -3.282 4.794 1.00 0.00 H new ATOM 128 N GLY A 11 5.502 -1.665 3.995 1.00 0.00 N ATOM 129 CA GLY A 11 6.869 -1.800 4.567 1.00 0.00 C ATOM 130 C GLY A 11 7.201 -3.271 4.815 1.00 0.00 C ATOM 131 O GLY A 11 6.730 -3.811 5.804 1.00 0.00 O ATOM 132 OXT GLY A 11 7.940 -3.833 4.021 1.00 0.00 O ATOM 0 H GLY A 11 5.442 -1.796 2.985 1.00 0.00 H new ATOM 0 HA2 GLY A 11 7.600 -1.366 3.885 1.00 0.00 H new ATOM 0 HA3 GLY A 11 6.935 -1.243 5.502 1.00 0.00 H new TER 136 GLY A 11