USER MOD reduce.3.24.130724 H: found=0, std=0, add=61, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 62 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 6 THR OG1 : rot -12:sc=-0.00945 USER MOD Single : A 8 SER OG : rot -35:sc= 0.344 USER MOD Single : A 10 TYR OH : rot 180:sc= -0.546 USER MOD ----------------------------------------------------------------- ATOM 22 N GLU A 2 0.408 3.060 1.777 1.00 0.00 N ATOM 23 CA GLU A 2 0.645 2.483 0.456 1.00 0.00 C ATOM 24 C GLU A 2 0.140 1.049 0.379 1.00 0.00 C ATOM 25 O GLU A 2 0.243 0.294 1.344 1.00 0.00 O ATOM 26 CB GLU A 2 2.146 2.489 0.106 1.00 0.00 C ATOM 27 CG GLU A 2 3.032 3.226 1.098 1.00 0.00 C ATOM 28 CD GLU A 2 3.107 4.715 0.825 1.00 0.00 C ATOM 29 OE1 GLU A 2 3.229 5.097 -0.358 1.00 0.00 O ATOM 30 OE2 GLU A 2 3.044 5.500 1.794 1.00 0.00 O ATOM 0 HA GLU A 2 0.099 3.101 -0.257 1.00 0.00 H new ATOM 0 HB2 GLU A 2 2.491 1.458 0.030 1.00 0.00 H new ATOM 0 HB3 GLU A 2 2.273 2.941 -0.878 1.00 0.00 H new ATOM 0 HG2 GLU A 2 2.652 3.065 2.107 1.00 0.00 H new ATOM 0 HG3 GLU A 2 4.036 2.804 1.064 1.00 0.00 H new ATOM 37 N ASP A 3 -0.356 0.653 -0.786 1.00 0.00 N ATOM 38 CA ASP A 3 -0.801 -0.719 -0.968 1.00 0.00 C ATOM 39 C ASP A 3 0.432 -1.600 -0.972 1.00 0.00 C ATOM 40 O ASP A 3 0.419 -2.717 -0.457 1.00 0.00 O ATOM 41 CB ASP A 3 -1.595 -0.881 -2.267 1.00 0.00 C ATOM 42 CG ASP A 3 -0.910 -0.232 -3.454 1.00 0.00 C ATOM 43 OD1 ASP A 3 0.213 0.290 -3.283 1.00 0.00 O ATOM 44 OD2 ASP A 3 -1.497 -0.243 -4.556 1.00 0.00 O ATOM 0 H ASP A 3 -0.459 1.252 -1.605 1.00 0.00 H new ATOM 0 HA ASP A 3 -1.472 -1.005 -0.158 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -1.739 -1.942 -2.471 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -2.585 -0.444 -2.140 1.00 0.00 H new ATOM 49 N GLY A 4 1.523 -1.050 -1.500 1.00 0.00 N ATOM 50 CA GLY A 4 2.776 -1.762 -1.491 1.00 0.00 C ATOM 51 C GLY A 4 3.202 -1.998 -0.067 1.00 0.00 C ATOM 52 O GLY A 4 3.814 -3.016 0.257 1.00 0.00 O ATOM 0 H GLY A 4 1.555 -0.126 -1.931 1.00 0.00 H new ATOM 0 HA2 GLY A 4 2.671 -2.713 -2.014 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.537 -1.189 -2.021 1.00 0.00 H new ATOM 56 N ARG A 5 2.828 -1.053 0.794 1.00 0.00 N ATOM 57 CA ARG A 5 3.120 -1.151 2.205 1.00 0.00 C ATOM 58 C ARG A 5 2.432 -2.400 2.741 1.00 0.00 C ATOM 59 O ARG A 5 2.980 -3.129 3.568 1.00 0.00 O ATOM 60 CB ARG A 5 2.675 0.129 2.933 1.00 0.00 C ATOM 61 CG ARG A 5 2.113 -0.081 4.332 1.00 0.00 C ATOM 62 CD ARG A 5 3.105 0.344 5.404 1.00 0.00 C ATOM 63 NE ARG A 5 4.118 -0.680 5.650 1.00 0.00 N ATOM 64 CZ ARG A 5 5.264 -0.450 6.284 1.00 0.00 C ATOM 65 NH1 ARG A 5 5.549 0.765 6.737 1.00 0.00 N ATOM 66 NH2 ARG A 5 6.131 -1.437 6.469 1.00 0.00 N ATOM 0 H ARG A 5 2.320 -0.210 0.527 1.00 0.00 H new ATOM 0 HA ARG A 5 4.192 -1.242 2.378 1.00 0.00 H new ATOM 0 HB2 ARG A 5 3.528 0.805 2.999 1.00 0.00 H new ATOM 0 HB3 ARG A 5 1.919 0.628 2.327 1.00 0.00 H new ATOM 0 HG2 ARG A 5 1.190 0.488 4.443 1.00 0.00 H new ATOM 0 HG3 ARG A 5 1.857 -1.132 4.468 1.00 0.00 H new ATOM 0 HD2 ARG A 5 3.592 1.270 5.100 1.00 0.00 H new ATOM 0 HD3 ARG A 5 2.570 0.554 6.330 1.00 0.00 H new ATOM 0 HE ARG A 5 3.935 -1.626 5.316 1.00 0.00 H new ATOM 0 HH11 ARG A 5 4.887 1.529 6.600 1.00 0.00 H new ATOM 0 HH12 ARG A 5 6.430 0.935 7.223 1.00 0.00 H new ATOM 0 HH21 ARG A 5 5.919 -2.373 6.125 1.00 0.00 H new ATOM 0 HH22 ARG A 5 7.010 -1.259 6.955 1.00 0.00 H new ATOM 80 N THR A 6 1.238 -2.645 2.208 1.00 0.00 N ATOM 81 CA THR A 6 0.437 -3.809 2.551 1.00 0.00 C ATOM 82 C THR A 6 -0.818 -3.827 1.681 1.00 0.00 C ATOM 83 O THR A 6 -1.749 -3.059 1.912 1.00 0.00 O ATOM 84 CB THR A 6 0.056 -3.813 4.037 1.00 0.00 C ATOM 85 OG1 THR A 6 1.206 -3.757 4.859 1.00 0.00 O ATOM 86 CG2 THR A 6 -0.733 -5.037 4.445 1.00 0.00 C ATOM 0 H THR A 6 0.798 -2.034 1.520 1.00 0.00 H new ATOM 0 HA THR A 6 1.029 -4.705 2.365 1.00 0.00 H new ATOM 0 HB THR A 6 -0.566 -2.928 4.173 1.00 0.00 H new ATOM 0 HG1 THR A 6 2.005 -3.920 4.315 1.00 0.00 H new ATOM 0 HG21 THR A 6 -0.971 -4.979 5.507 1.00 0.00 H new ATOM 0 HG22 THR A 6 -1.657 -5.084 3.868 1.00 0.00 H new ATOM 0 HG23 THR A 6 -0.141 -5.932 4.254 1.00 0.00 H new ATOM 94 N LEU A 7 -0.812 -4.689 0.660 1.00 0.00 N ATOM 95 CA LEU A 7 -1.928 -4.803 -0.288 1.00 0.00 C ATOM 96 C LEU A 7 -3.275 -4.455 0.336 1.00 0.00 C ATOM 97 O LEU A 7 -3.672 -5.027 1.350 1.00 0.00 O ATOM 98 CB LEU A 7 -2.000 -6.210 -0.874 1.00 0.00 C ATOM 99 CG LEU A 7 -1.670 -7.345 0.101 1.00 0.00 C ATOM 100 CD1 LEU A 7 -2.940 -7.887 0.737 1.00 0.00 C ATOM 101 CD2 LEU A 7 -0.914 -8.456 -0.613 1.00 0.00 C ATOM 0 H LEU A 7 -0.038 -5.325 0.466 1.00 0.00 H new ATOM 0 HA LEU A 7 -1.727 -4.078 -1.077 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.004 -6.371 -1.266 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -1.314 -6.269 -1.719 1.00 0.00 H new ATOM 0 HG LEU A 7 -1.033 -6.947 0.891 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -2.687 -8.692 1.426 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -3.444 -7.088 1.281 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -3.602 -8.270 -0.040 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -0.687 -9.254 0.094 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.527 -8.851 -1.423 1.00 0.00 H new ATOM 0 HD23 LEU A 7 0.015 -8.059 -1.022 1.00 0.00 H new ATOM 113 N SER A 8 -3.975 -3.516 -0.300 1.00 0.00 N ATOM 114 CA SER A 8 -5.290 -3.074 0.159 1.00 0.00 C ATOM 115 C SER A 8 -5.347 -2.960 1.676 1.00 0.00 C ATOM 116 O SER A 8 -6.387 -3.191 2.291 1.00 0.00 O ATOM 117 CB SER A 8 -6.364 -4.037 -0.333 1.00 0.00 C ATOM 118 OG SER A 8 -6.448 -5.180 0.502 1.00 0.00 O ATOM 0 H SER A 8 -3.648 -3.043 -1.143 1.00 0.00 H new ATOM 0 HA SER A 8 -5.472 -2.083 -0.256 1.00 0.00 H new ATOM 0 HB2 SER A 8 -7.328 -3.529 -0.357 1.00 0.00 H new ATOM 0 HB3 SER A 8 -6.140 -4.345 -1.354 1.00 0.00 H new ATOM 0 HG SER A 8 -5.553 -5.417 0.823 1.00 0.00 H new ATOM 124 N ASP A 9 -4.215 -2.617 2.270 1.00 0.00 N ATOM 125 CA ASP A 9 -4.117 -2.486 3.714 1.00 0.00 C ATOM 126 C ASP A 9 -3.362 -1.228 4.103 1.00 0.00 C ATOM 127 O ASP A 9 -3.909 -0.330 4.743 1.00 0.00 O ATOM 128 CB ASP A 9 -3.398 -3.697 4.281 1.00 0.00 C ATOM 129 CG ASP A 9 -4.268 -4.514 5.216 1.00 0.00 C ATOM 130 OD1 ASP A 9 -4.606 -4.008 6.306 1.00 0.00 O ATOM 131 OD2 ASP A 9 -4.612 -5.660 4.857 1.00 0.00 O ATOM 0 H ASP A 9 -3.347 -2.423 1.771 1.00 0.00 H new ATOM 0 HA ASP A 9 -5.126 -2.420 4.120 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -3.060 -4.330 3.461 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -2.508 -3.367 4.816 1.00 0.00 H new ATOM 136 N TYR A 10 -2.097 -1.178 3.700 1.00 0.00 N ATOM 137 CA TYR A 10 -1.242 -0.038 3.984 1.00 0.00 C ATOM 138 C TYR A 10 -0.884 0.008 5.466 1.00 0.00 C ATOM 139 O TYR A 10 -0.588 1.113 5.968 1.00 0.00 O ATOM 140 CB TYR A 10 -1.935 1.265 3.577 1.00 0.00 C ATOM 141 CG TYR A 10 -2.406 1.312 2.135 1.00 0.00 C ATOM 142 CD1 TYR A 10 -2.918 0.187 1.484 1.00 0.00 C ATOM 143 CD2 TYR A 10 -2.344 2.502 1.423 1.00 0.00 C ATOM 144 CE1 TYR A 10 -3.349 0.259 0.177 1.00 0.00 C ATOM 145 CE2 TYR A 10 -2.772 2.576 0.112 1.00 0.00 C ATOM 146 CZ TYR A 10 -3.274 1.452 -0.505 1.00 0.00 C ATOM 147 OH TYR A 10 -3.705 1.524 -1.811 1.00 0.00 O ATOM 148 OXT TYR A 10 -0.901 -1.060 6.112 1.00 0.00 O ATOM 0 H TYR A 10 -1.641 -1.922 3.172 1.00 0.00 H new ATOM 0 HA TYR A 10 -0.326 -0.148 3.404 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -2.793 1.423 4.230 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -1.248 2.094 3.747 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -2.977 -0.753 2.013 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -1.954 3.387 1.903 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -3.745 -0.619 -0.311 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -2.713 3.510 -0.426 1.00 0.00 H new ATOM 0 HH TYR A 10 -3.584 2.437 -2.145 1.00 0.00 H new