USER MOD reduce.3.24.130724 H: found=0, std=0, add=67, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 67 hydrogens (2 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 ASP N :NH3+ -138:sc= 0.048 (180deg=-0.113) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 23:sc= 0.672! USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -2.569 4.142 5.126 1.00 0.00 N ATOM 2 CA ASP A 1 -1.389 4.116 4.279 1.00 0.00 C ATOM 3 C ASP A 1 -1.803 4.350 2.825 1.00 0.00 C ATOM 4 O ASP A 1 -2.990 4.311 2.501 1.00 0.00 O ATOM 5 CB ASP A 1 -0.683 2.761 4.359 1.00 0.00 C ATOM 6 CG ASP A 1 -0.475 2.222 5.776 1.00 0.00 C ATOM 7 OD1 ASP A 1 -0.092 3.038 6.642 1.00 0.00 O ATOM 8 OD2 ASP A 1 -0.703 1.007 5.959 1.00 0.00 O ATOM 0 H1 ASP A 1 -2.360 4.672 5.996 1.00 0.00 H new ATOM 0 H2 ASP A 1 -3.351 4.604 4.618 1.00 0.00 H new ATOM 0 H3 ASP A 1 -2.842 3.169 5.371 1.00 0.00 H new ATOM 0 HA ASP A 1 -0.710 4.897 4.623 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -1.262 2.033 3.791 1.00 0.00 H new ATOM 0 HB3 ASP A 1 0.289 2.845 3.872 1.00 0.00 H new ATOM 13 N ARG A 2 -0.804 4.584 1.988 1.00 0.00 N ATOM 14 CA ARG A 2 -1.049 4.822 0.576 1.00 0.00 C ATOM 15 C ARG A 2 -0.553 3.639 -0.257 1.00 0.00 C ATOM 16 O ARG A 2 -1.350 2.929 -0.870 1.00 0.00 O ATOM 17 CB ARG A 2 -0.352 6.100 0.104 1.00 0.00 C ATOM 18 CG ARG A 2 -0.958 6.601 -1.210 1.00 0.00 C ATOM 19 CD ARG A 2 -0.504 5.736 -2.388 1.00 0.00 C ATOM 20 NE ARG A 2 -1.494 4.665 -2.641 1.00 0.00 N ATOM 21 CZ ARG A 2 -1.656 4.055 -3.822 1.00 0.00 C ATOM 22 NH1 ARG A 2 -0.895 4.407 -4.867 1.00 0.00 N ATOM 23 NH2 ARG A 2 -2.580 3.094 -3.958 1.00 0.00 N ATOM 0 H ARG A 2 0.178 4.614 2.261 1.00 0.00 H new ATOM 0 HA ARG A 2 -2.124 4.938 0.441 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -0.443 6.872 0.868 1.00 0.00 H new ATOM 0 HB3 ARG A 2 0.713 5.909 -0.031 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -2.046 6.587 -1.142 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -0.663 7.636 -1.379 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -0.388 6.353 -3.279 1.00 0.00 H new ATOM 0 HD3 ARG A 2 0.471 5.298 -2.174 1.00 0.00 H new ATOM 0 HE ARG A 2 -2.091 4.373 -1.867 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -0.193 5.139 -4.763 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -1.018 3.943 -5.767 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -3.160 2.827 -3.162 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -2.704 2.629 -4.857 1.00 0.00 H new ATOM 37 N LEU A 3 0.760 3.464 -0.253 1.00 0.00 N ATOM 38 CA LEU A 3 1.372 2.379 -1.001 1.00 0.00 C ATOM 39 C LEU A 3 1.145 1.062 -0.258 1.00 0.00 C ATOM 40 O LEU A 3 0.973 0.016 -0.882 1.00 0.00 O ATOM 41 CB LEU A 3 2.846 2.683 -1.274 1.00 0.00 C ATOM 42 CG LEU A 3 3.793 1.480 -1.259 1.00 0.00 C ATOM 43 CD1 LEU A 3 3.881 0.870 0.141 1.00 0.00 C ATOM 44 CD2 LEU A 3 3.385 0.447 -2.310 1.00 0.00 C ATOM 0 H LEU A 3 1.417 4.055 0.256 1.00 0.00 H new ATOM 0 HA LEU A 3 0.903 2.279 -1.980 1.00 0.00 H new ATOM 0 HB2 LEU A 3 2.922 3.168 -2.247 1.00 0.00 H new ATOM 0 HB3 LEU A 3 3.192 3.402 -0.531 1.00 0.00 H new ATOM 0 HG LEU A 3 4.792 1.828 -1.522 1.00 0.00 H new ATOM 0 HD11 LEU A 3 4.560 0.017 0.124 1.00 0.00 H new ATOM 0 HD12 LEU A 3 4.254 1.618 0.841 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.891 0.540 0.457 1.00 0.00 H new ATOM 0 HD21 LEU A 3 4.074 -0.397 -2.278 1.00 0.00 H new ATOM 0 HD22 LEU A 3 2.374 0.097 -2.103 1.00 0.00 H new ATOM 0 HD23 LEU A 3 3.416 0.903 -3.300 1.00 0.00 H new ATOM 56 N TYR A 4 1.149 1.154 1.064 1.00 0.00 N ATOM 57 CA TYR A 4 0.944 -0.017 1.897 1.00 0.00 C ATOM 58 C TYR A 4 -0.548 -0.286 2.110 1.00 0.00 C ATOM 59 O TYR A 4 -0.923 -1.292 2.708 1.00 0.00 O ATOM 60 CB TYR A 4 1.588 0.307 3.247 1.00 0.00 C ATOM 61 CG TYR A 4 2.929 1.038 3.137 1.00 0.00 C ATOM 62 CD1 TYR A 4 2.955 2.406 2.947 1.00 0.00 C ATOM 63 CD2 TYR A 4 4.109 0.330 3.227 1.00 0.00 C ATOM 64 CE1 TYR A 4 4.216 3.093 2.843 1.00 0.00 C ATOM 65 CE2 TYR A 4 5.370 1.019 3.123 1.00 0.00 C ATOM 66 CZ TYR A 4 5.361 2.365 2.938 1.00 0.00 C ATOM 67 OH TYR A 4 6.552 3.015 2.840 1.00 0.00 O ATOM 0 H TYR A 4 1.291 2.023 1.578 1.00 0.00 H new ATOM 0 HA TYR A 4 1.377 -0.901 1.428 1.00 0.00 H new ATOM 0 HB2 TYR A 4 0.899 0.919 3.829 1.00 0.00 H new ATOM 0 HB3 TYR A 4 1.736 -0.621 3.800 1.00 0.00 H new ATOM 0 HD1 TYR A 4 2.030 2.960 2.877 1.00 0.00 H new ATOM 0 HD2 TYR A 4 4.088 -0.740 3.375 1.00 0.00 H new ATOM 0 HE1 TYR A 4 4.252 4.162 2.693 1.00 0.00 H new ATOM 0 HE2 TYR A 4 6.302 0.477 3.191 1.00 0.00 H new ATOM 0 HH TYR A 4 7.285 2.370 2.927 1.00 0.00 H new ATOM 77 N SER A 5 -1.359 0.634 1.607 1.00 0.00 N ATOM 78 CA SER A 5 -2.802 0.509 1.733 1.00 0.00 C ATOM 79 C SER A 5 -3.345 -0.411 0.639 1.00 0.00 C ATOM 80 O SER A 5 -4.550 -0.649 0.565 1.00 0.00 O ATOM 81 CB SER A 5 -3.480 1.878 1.662 1.00 0.00 C ATOM 82 OG SER A 5 -4.719 1.824 0.959 1.00 0.00 O ATOM 0 H SER A 5 -1.045 1.468 1.112 1.00 0.00 H new ATOM 0 HA SER A 5 -3.025 0.073 2.707 1.00 0.00 H new ATOM 0 HB2 SER A 5 -3.652 2.250 2.672 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.814 2.587 1.170 1.00 0.00 H new ATOM 0 HG SER A 5 -5.069 0.909 0.983 1.00 0.00 H new ATOM 88 N PHE A 6 -2.430 -0.903 -0.184 1.00 0.00 N ATOM 89 CA PHE A 6 -2.804 -1.792 -1.271 1.00 0.00 C ATOM 90 C PHE A 6 -2.957 -3.231 -0.776 1.00 0.00 C ATOM 91 O PHE A 6 -2.974 -4.167 -1.572 1.00 0.00 O ATOM 92 CB PHE A 6 -1.674 -1.738 -2.301 1.00 0.00 C ATOM 93 CG PHE A 6 -0.294 -2.069 -1.730 1.00 0.00 C ATOM 94 CD1 PHE A 6 -0.173 -2.469 -0.435 1.00 0.00 C ATOM 95 CD2 PHE A 6 0.812 -1.961 -2.515 1.00 0.00 C ATOM 96 CE1 PHE A 6 1.108 -2.776 0.096 1.00 0.00 C ATOM 97 CE2 PHE A 6 2.092 -2.269 -1.983 1.00 0.00 C ATOM 98 CZ PHE A 6 2.213 -2.669 -0.689 1.00 0.00 C ATOM 0 H PHE A 6 -1.432 -0.703 -0.120 1.00 0.00 H new ATOM 0 HA PHE A 6 -3.758 -1.479 -1.695 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -1.899 -2.435 -3.108 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -1.644 -0.741 -2.740 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -1.051 -2.553 0.189 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.716 -1.641 -3.542 1.00 0.00 H new ATOM 0 HE1 PHE A 6 1.204 -3.094 1.123 1.00 0.00 H new ATOM 0 HE2 PHE A 6 2.970 -2.186 -2.606 1.00 0.00 H new ATOM 0 HZ PHE A 6 3.187 -2.902 -0.285 1.00 0.00 H new ATOM 108 N GLY A 7 -3.064 -3.361 0.539 1.00 0.00 N ATOM 109 CA GLY A 7 -3.217 -4.671 1.151 1.00 0.00 C ATOM 110 C GLY A 7 -1.937 -5.497 1.000 1.00 0.00 C ATOM 111 O GLY A 7 -1.374 -5.962 1.990 1.00 0.00 O ATOM 0 H GLY A 7 -3.048 -2.582 1.197 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.459 -4.557 2.208 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -4.051 -5.198 0.688 1.00 0.00 H new ATOM 115 N LEU A 8 -1.515 -5.655 -0.246 1.00 0.00 N ATOM 116 CA LEU A 8 -0.314 -6.417 -0.539 1.00 0.00 C ATOM 117 C LEU A 8 0.917 -5.558 -0.238 1.00 0.00 C ATOM 118 O LEU A 8 1.572 -5.063 -1.154 1.00 0.00 O ATOM 119 CB LEU A 8 -0.353 -6.952 -1.972 1.00 0.00 C ATOM 120 CG LEU A 8 -1.745 -7.231 -2.545 1.00 0.00 C ATOM 121 CD1 LEU A 8 -2.054 -6.295 -3.715 1.00 0.00 C ATOM 122 CD2 LEU A 8 -1.894 -8.703 -2.934 1.00 0.00 C ATOM 0 H LEU A 8 -1.984 -5.268 -1.065 1.00 0.00 H new ATOM 0 HA LEU A 8 -0.256 -7.296 0.103 1.00 0.00 H new ATOM 0 HB2 LEU A 8 0.148 -6.234 -2.621 1.00 0.00 H new ATOM 0 HB3 LEU A 8 0.226 -7.875 -2.010 1.00 0.00 H new ATOM 0 HG LEU A 8 -2.481 -7.028 -1.767 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -3.049 -6.514 -4.104 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -2.018 -5.261 -3.373 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -1.316 -6.442 -4.503 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -2.892 -8.873 -3.338 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -1.149 -8.957 -3.688 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -1.747 -9.329 -2.054 1.00 0.00 H new HETATM 134 N NH2 A 9 1.192 -5.406 1.048 1.00 0.00 N TER 137 NH2 A 9