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+ -131:sc= -0.28 (180deg=-0.407) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 163:sc= 0.891 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -0.395 2.557 4.354 1.00 0.00 N ATOM 2 CA ASP A 1 -1.343 3.653 4.480 1.00 0.00 C ATOM 3 C ASP A 1 -1.849 4.045 3.091 1.00 0.00 C ATOM 4 O ASP A 1 -3.055 4.040 2.843 1.00 0.00 O ATOM 5 CB ASP A 1 -0.681 4.881 5.107 1.00 0.00 C ATOM 6 CG ASP A 1 -1.641 5.851 5.799 1.00 0.00 C ATOM 7 OD1 ASP A 1 -2.604 5.350 6.419 1.00 0.00 O ATOM 8 OD2 ASP A 1 -1.391 7.071 5.691 1.00 0.00 O ATOM 0 H1 ASP A 1 -0.644 1.804 5.027 1.00 0.00 H new ATOM 0 H2 ASP A 1 -0.427 2.180 3.385 1.00 0.00 H new ATOM 0 H3 ASP A 1 0.564 2.902 4.560 1.00 0.00 H new ATOM 0 HA ASP A 1 -2.163 3.320 5.116 1.00 0.00 H new ATOM 0 HB2 ASP A 1 0.059 4.545 5.834 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -0.141 5.421 4.329 1.00 0.00 H new ATOM 13 N ARG A 2 -0.905 4.377 2.224 1.00 0.00 N ATOM 14 CA ARG A 2 -1.242 4.773 0.867 1.00 0.00 C ATOM 15 C ARG A 2 -0.794 3.698 -0.126 1.00 0.00 C ATOM 16 O ARG A 2 -1.624 3.022 -0.733 1.00 0.00 O ATOM 17 CB ARG A 2 -0.582 6.102 0.500 1.00 0.00 C ATOM 18 CG ARG A 2 -1.314 6.777 -0.662 1.00 0.00 C ATOM 19 CD ARG A 2 -1.228 5.927 -1.931 1.00 0.00 C ATOM 20 NE ARG A 2 -2.398 5.025 -2.019 1.00 0.00 N ATOM 21 CZ ARG A 2 -2.861 4.504 -3.164 1.00 0.00 C ATOM 22 NH1 ARG A 2 -2.256 4.793 -4.325 1.00 0.00 N ATOM 23 NH2 ARG A 2 -3.928 3.696 -3.148 1.00 0.00 N ATOM 0 H ARG A 2 0.093 4.380 2.434 1.00 0.00 H new ATOM 0 HA ARG A 2 -2.324 4.892 0.816 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -0.581 6.763 1.367 1.00 0.00 H new ATOM 0 HB3 ARG A 2 0.460 5.932 0.228 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -2.359 6.935 -0.396 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -0.881 7.760 -0.848 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -1.190 6.572 -2.809 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -0.308 5.342 -1.925 1.00 0.00 H new ATOM 0 HE ARG A 2 -2.882 4.785 -1.154 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -1.443 5.409 -4.337 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -2.608 4.397 -5.196 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -4.389 3.477 -2.265 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -4.281 3.299 -4.019 1.00 0.00 H new ATOM 37 N LEU A 3 0.520 3.573 -0.260 1.00 0.00 N ATOM 38 CA LEU A 3 1.088 2.592 -1.169 1.00 0.00 C ATOM 39 C LEU A 3 0.998 1.203 -0.534 1.00 0.00 C ATOM 40 O LEU A 3 0.830 0.206 -1.235 1.00 0.00 O ATOM 41 CB LEU A 3 2.509 2.993 -1.570 1.00 0.00 C ATOM 42 CG LEU A 3 3.544 1.868 -1.588 1.00 0.00 C ATOM 43 CD1 LEU A 3 3.891 1.418 -0.167 1.00 0.00 C ATOM 44 CD2 LEU A 3 3.071 0.702 -2.458 1.00 0.00 C ATOM 0 H LEU A 3 1.206 4.134 0.245 1.00 0.00 H new ATOM 0 HA LEU A 3 0.517 2.557 -2.097 1.00 0.00 H new ATOM 0 HB2 LEU A 3 2.472 3.441 -2.563 1.00 0.00 H new ATOM 0 HB3 LEU A 3 2.854 3.766 -0.884 1.00 0.00 H new ATOM 0 HG LEU A 3 4.460 2.254 -2.036 1.00 0.00 H new ATOM 0 HD11 LEU A 3 4.629 0.617 -0.209 1.00 0.00 H new ATOM 0 HD12 LEU A 3 4.300 2.260 0.391 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.991 1.056 0.330 1.00 0.00 H new ATOM 0 HD21 LEU A 3 3.825 -0.085 -2.454 1.00 0.00 H new ATOM 0 HD22 LEU A 3 2.135 0.309 -2.062 1.00 0.00 H new ATOM 0 HD23 LEU A 3 2.915 1.050 -3.479 1.00 0.00 H new ATOM 56 N TYR A 4 1.111 1.181 0.785 1.00 0.00 N ATOM 57 CA TYR A 4 1.044 -0.070 1.522 1.00 0.00 C ATOM 58 C TYR A 4 -0.407 -0.449 1.826 1.00 0.00 C ATOM 59 O TYR A 4 -0.672 -1.527 2.354 1.00 0.00 O ATOM 60 CB TYR A 4 1.781 0.178 2.840 1.00 0.00 C ATOM 61 CG TYR A 4 3.041 1.033 2.698 1.00 0.00 C ATOM 62 CD1 TYR A 4 2.943 2.410 2.672 1.00 0.00 C ATOM 63 CD2 TYR A 4 4.277 0.428 2.596 1.00 0.00 C ATOM 64 CE1 TYR A 4 4.129 3.214 2.538 1.00 0.00 C ATOM 65 CE2 TYR A 4 5.464 1.233 2.462 1.00 0.00 C ATOM 66 CZ TYR A 4 5.331 2.586 2.439 1.00 0.00 C ATOM 67 OH TYR A 4 6.451 3.346 2.313 1.00 0.00 O ATOM 0 H TYR A 4 1.249 2.010 1.364 1.00 0.00 H new ATOM 0 HA TYR A 4 1.484 -0.882 0.943 1.00 0.00 H new ATOM 0 HB2 TYR A 4 1.101 0.665 3.538 1.00 0.00 H new ATOM 0 HB3 TYR A 4 2.054 -0.782 3.278 1.00 0.00 H new ATOM 0 HD1 TYR A 4 1.976 2.884 2.752 1.00 0.00 H new ATOM 0 HD2 TYR A 4 4.354 -0.649 2.617 1.00 0.00 H new ATOM 0 HE1 TYR A 4 4.066 4.292 2.517 1.00 0.00 H new ATOM 0 HE2 TYR A 4 6.438 0.772 2.382 1.00 0.00 H new ATOM 0 HH TYR A 4 7.237 2.763 2.254 1.00 0.00 H new ATOM 77 N SER A 5 -1.307 0.458 1.478 1.00 0.00 N ATOM 78 CA SER A 5 -2.725 0.231 1.707 1.00 0.00 C ATOM 79 C SER A 5 -3.319 -0.575 0.550 1.00 0.00 C ATOM 80 O SER A 5 -4.514 -0.866 0.541 1.00 0.00 O ATOM 81 CB SER A 5 -3.474 1.554 1.871 1.00 0.00 C ATOM 82 OG SER A 5 -3.799 1.817 3.234 1.00 0.00 O ATOM 0 H SER A 5 -1.083 1.351 1.039 1.00 0.00 H new ATOM 0 HA SER A 5 -2.836 -0.336 2.631 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.863 2.368 1.480 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.388 1.529 1.278 1.00 0.00 H new ATOM 0 HG SER A 5 -4.028 2.764 3.339 1.00 0.00 H new ATOM 88 N PHE A 6 -2.457 -0.914 -0.398 1.00 0.00 N ATOM 89 CA PHE A 6 -2.882 -1.680 -1.557 1.00 0.00 C ATOM 90 C PHE A 6 -2.859 -3.181 -1.259 1.00 0.00 C ATOM 91 O PHE A 6 -2.123 -3.933 -1.898 1.00 0.00 O ATOM 92 CB PHE A 6 -1.888 -1.380 -2.681 1.00 0.00 C ATOM 93 CG PHE A 6 -0.440 -1.737 -2.343 1.00 0.00 C ATOM 94 CD1 PHE A 6 -0.139 -2.295 -1.140 1.00 0.00 C ATOM 95 CD2 PHE A 6 0.548 -1.496 -3.246 1.00 0.00 C ATOM 96 CE1 PHE A 6 1.205 -2.626 -0.826 1.00 0.00 C ATOM 97 CE2 PHE A 6 1.893 -1.827 -2.932 1.00 0.00 C ATOM 98 CZ PHE A 6 2.193 -2.385 -1.730 1.00 0.00 C ATOM 0 H PHE A 6 -1.466 -0.672 -0.387 1.00 0.00 H new ATOM 0 HA PHE A 6 -3.901 -1.406 -1.831 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -2.188 -1.929 -3.573 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -1.942 -0.319 -2.926 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -0.923 -2.486 -0.423 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.310 -1.053 -4.202 1.00 0.00 H new ATOM 0 HE1 PHE A 6 1.443 -3.069 0.130 1.00 0.00 H new ATOM 0 HE2 PHE A 6 2.678 -1.635 -3.649 1.00 0.00 H new ATOM 0 HZ PHE A 6 3.216 -2.637 -1.492 1.00 0.00 H new ATOM 108 N GLY A 7 -3.672 -3.573 -0.290 1.00 0.00 N ATOM 109 CA GLY A 7 -3.754 -4.970 0.100 1.00 0.00 C ATOM 110 C GLY A 7 -2.473 -5.418 0.808 1.00 0.00 C ATOM 111 O GLY A 7 -2.523 -5.915 1.932 1.00 0.00 O ATOM 0 H GLY A 7 -4.281 -2.947 0.237 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.609 -5.117 0.760 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.922 -5.588 -0.782 1.00 0.00 H new ATOM 115 N LEU A 8 -1.358 -5.225 0.120 1.00 0.00 N ATOM 116 CA LEU A 8 -0.066 -5.603 0.671 1.00 0.00 C ATOM 117 C LEU A 8 0.380 -4.550 1.687 1.00 0.00 C ATOM 118 O LEU A 8 -0.450 -3.839 2.252 1.00 0.00 O ATOM 119 CB LEU A 8 0.946 -5.841 -0.453 1.00 0.00 C ATOM 120 CG LEU A 8 0.367 -6.323 -1.785 1.00 0.00 C ATOM 121 CD1 LEU A 8 0.578 -5.281 -2.885 1.00 0.00 C ATOM 122 CD2 LEU A 8 0.942 -7.687 -2.171 1.00 0.00 C ATOM 0 H LEU A 8 -1.321 -4.813 -0.812 1.00 0.00 H new ATOM 0 HA LEU A 8 -0.143 -6.549 1.207 1.00 0.00 H new ATOM 0 HB2 LEU A 8 1.488 -4.912 -0.630 1.00 0.00 H new ATOM 0 HB3 LEU A 8 1.675 -6.575 -0.109 1.00 0.00 H new ATOM 0 HG LEU A 8 -0.709 -6.449 -1.663 1.00 0.00 H new ATOM 0 HD11 LEU A 8 0.157 -5.649 -3.821 1.00 0.00 H new ATOM 0 HD12 LEU A 8 0.083 -4.351 -2.605 1.00 0.00 H new ATOM 0 HD13 LEU A 8 1.645 -5.099 -3.014 1.00 0.00 H new ATOM 0 HD21 LEU A 8 0.514 -8.007 -3.121 1.00 0.00 H new ATOM 0 HD22 LEU A 8 2.025 -7.611 -2.268 1.00 0.00 H new ATOM 0 HD23 LEU A 8 0.697 -8.417 -1.399 1.00 0.00 H new HETATM 134 N NH2 A 9 1.687 -4.482 1.885 1.00 0.00 N TER 137 NH2 A 9