USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 76 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 2 THR OG1 : rot -16:sc= 0.696 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N THR A 2 -11.240 -6.351 -1.202 1.00 0.00 N ATOM 19 CA THR A 2 -11.092 -7.180 -0.011 1.00 0.00 C ATOM 20 C THR A 2 -10.327 -6.432 1.079 1.00 0.00 C ATOM 21 O THR A 2 -10.029 -5.246 0.939 1.00 0.00 O ATOM 22 CB THR A 2 -10.369 -8.481 -0.360 1.00 0.00 C ATOM 23 OG1 THR A 2 -9.526 -8.299 -1.485 1.00 0.00 O ATOM 24 CG2 THR A 2 -11.312 -9.622 -0.674 1.00 0.00 C ATOM 0 HA THR A 2 -12.087 -7.416 0.367 1.00 0.00 H new ATOM 0 HB THR A 2 -9.793 -8.740 0.528 1.00 0.00 H new ATOM 0 HG1 THR A 2 -9.773 -7.471 -1.948 1.00 0.00 H new ATOM 0 HG21 THR A 2 -10.735 -10.515 -0.913 1.00 0.00 H new ATOM 0 HG22 THR A 2 -11.945 -9.820 0.191 1.00 0.00 H new ATOM 0 HG23 THR A 2 -11.936 -9.354 -1.526 1.00 0.00 H new ATOM 32 N SER A 3 -10.014 -7.132 2.164 1.00 0.00 N ATOM 33 CA SER A 3 -9.285 -6.533 3.275 1.00 0.00 C ATOM 34 C SER A 3 -7.788 -6.494 2.983 1.00 0.00 C ATOM 35 O SER A 3 -7.078 -5.605 3.454 1.00 0.00 O ATOM 36 CB SER A 3 -9.543 -7.316 4.564 1.00 0.00 C ATOM 37 OG SER A 3 -10.904 -7.230 4.949 1.00 0.00 O ATOM 0 H SER A 3 -10.254 -8.114 2.297 1.00 0.00 H new ATOM 0 HA SER A 3 -9.641 -5.511 3.402 1.00 0.00 H new ATOM 0 HB2 SER A 3 -9.268 -8.361 4.420 1.00 0.00 H new ATOM 0 HB3 SER A 3 -8.911 -6.927 5.362 1.00 0.00 H new ATOM 0 HG SER A 3 -11.043 -7.740 5.774 1.00 0.00 H new ATOM 43 N GLU A 4 -7.316 -7.463 2.205 1.00 0.00 N ATOM 44 CA GLU A 4 -5.905 -7.541 1.851 1.00 0.00 C ATOM 45 C GLU A 4 -5.479 -6.336 1.019 1.00 0.00 C ATOM 46 O GLU A 4 -4.392 -5.791 1.212 1.00 0.00 O ATOM 47 CB GLU A 4 -5.624 -8.834 1.084 1.00 0.00 C ATOM 48 CG GLU A 4 -6.650 -9.142 0.003 1.00 0.00 C ATOM 49 CD GLU A 4 -6.028 -9.259 -1.375 1.00 0.00 C ATOM 50 OE1 GLU A 4 -5.345 -10.272 -1.634 1.00 0.00 O ATOM 51 OE2 GLU A 4 -6.227 -8.339 -2.196 1.00 0.00 O ATOM 0 H GLU A 4 -7.892 -8.205 1.808 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.325 -7.539 2.774 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -4.637 -8.767 0.627 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.593 -9.664 1.789 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -7.161 -10.073 0.247 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -7.406 -8.357 -0.009 1.00 0.00 H new ATOM 58 N GLU A 5 -6.339 -5.924 0.093 1.00 0.00 N ATOM 59 CA GLU A 5 -6.045 -4.781 -0.765 1.00 0.00 C ATOM 60 C GLU A 5 -6.189 -3.473 0.003 1.00 0.00 C ATOM 61 O GLU A 5 -5.515 -2.487 -0.296 1.00 0.00 O ATOM 62 CB GLU A 5 -6.968 -4.778 -1.987 1.00 0.00 C ATOM 63 CG GLU A 5 -8.443 -4.666 -1.638 1.00 0.00 C ATOM 64 CD GLU A 5 -8.860 -3.246 -1.304 1.00 0.00 C ATOM 65 OE1 GLU A 5 -8.173 -2.305 -1.753 1.00 0.00 O ATOM 66 OE2 GLU A 5 -9.874 -3.076 -0.594 1.00 0.00 O ATOM 0 H GLU A 5 -7.243 -6.363 -0.082 1.00 0.00 H new ATOM 0 HA GLU A 5 -5.012 -4.870 -1.103 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -6.693 -3.947 -2.637 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -6.807 -5.694 -2.555 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -9.039 -5.028 -2.476 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -8.661 -5.314 -0.789 1.00 0.00 H new ATOM 73 N ARG A 6 -7.074 -3.469 0.996 1.00 0.00 N ATOM 74 CA ARG A 6 -7.307 -2.281 1.809 1.00 0.00 C ATOM 75 C ARG A 6 -6.210 -2.111 2.856 1.00 0.00 C ATOM 76 O ARG A 6 -5.887 -0.992 3.253 1.00 0.00 O ATOM 77 CB ARG A 6 -8.672 -2.365 2.493 1.00 0.00 C ATOM 78 CG ARG A 6 -9.041 -1.113 3.270 1.00 0.00 C ATOM 79 CD ARG A 6 -10.543 -0.877 3.272 1.00 0.00 C ATOM 80 NE ARG A 6 -11.059 -0.645 4.620 1.00 0.00 N ATOM 81 CZ ARG A 6 -10.961 0.517 5.261 1.00 0.00 C ATOM 82 NH1 ARG A 6 -10.370 1.555 4.681 1.00 0.00 N ATOM 83 NH2 ARG A 6 -11.456 0.643 6.485 1.00 0.00 N ATOM 0 H ARG A 6 -7.641 -4.276 1.256 1.00 0.00 H new ATOM 0 HA ARG A 6 -7.291 -1.413 1.150 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -9.436 -2.553 1.739 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.677 -3.218 3.171 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -8.685 -1.203 4.296 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -8.537 -0.251 2.832 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -10.776 -0.019 2.642 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -11.046 -1.739 2.835 1.00 0.00 H new ATOM 0 HE ARG A 6 -11.521 -1.419 5.097 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -9.988 1.464 3.739 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -10.298 2.443 5.177 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -11.912 -0.151 6.935 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -11.381 1.534 6.976 1.00 0.00 H new ATOM 97 N ALA A 7 -5.640 -3.228 3.298 1.00 0.00 N ATOM 98 CA ALA A 7 -4.581 -3.199 4.299 1.00 0.00 C ATOM 99 C ALA A 7 -3.242 -2.826 3.671 1.00 0.00 C ATOM 100 O ALA A 7 -2.393 -2.210 4.315 1.00 0.00 O ATOM 101 CB ALA A 7 -4.480 -4.544 5.002 1.00 0.00 C ATOM 0 H ALA A 7 -5.894 -4.163 2.979 1.00 0.00 H new ATOM 0 HA ALA A 7 -4.833 -2.436 5.035 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.685 -4.507 5.747 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -5.427 -4.770 5.493 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.256 -5.321 4.271 1.00 0.00 H new ATOM 107 N ALA A 8 -3.060 -3.203 2.409 1.00 0.00 N ATOM 108 CA ALA A 8 -1.824 -2.909 1.694 1.00 0.00 C ATOM 109 C ALA A 8 -1.902 -1.560 0.984 1.00 0.00 C ATOM 110 O ALA A 8 -0.878 -0.941 0.695 1.00 0.00 O ATOM 111 CB ALA A 8 -1.518 -4.015 0.695 1.00 0.00 C ATOM 0 H ALA A 8 -3.753 -3.713 1.861 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.017 -2.857 2.424 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.593 -3.783 0.168 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.407 -4.962 1.223 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -2.335 -4.093 -0.023 1.00 0.00 H new ATOM 117 N ARG A 9 -3.121 -1.111 0.704 1.00 0.00 N ATOM 118 CA ARG A 9 -3.332 0.164 0.026 1.00 0.00 C ATOM 119 C ARG A 9 -2.684 1.310 0.799 1.00 0.00 C ATOM 120 O ARG A 9 -2.248 2.299 0.211 1.00 0.00 O ATOM 121 CB ARG A 9 -4.829 0.429 -0.148 1.00 0.00 C ATOM 122 CG ARG A 9 -5.290 0.389 -1.597 1.00 0.00 C ATOM 123 CD ARG A 9 -5.621 1.779 -2.118 1.00 0.00 C ATOM 124 NE ARG A 9 -6.611 1.740 -3.191 1.00 0.00 N ATOM 125 CZ ARG A 9 -6.330 1.401 -4.447 1.00 0.00 C ATOM 126 NH1 ARG A 9 -5.092 1.071 -4.791 1.00 0.00 N ATOM 127 NH2 ARG A 9 -7.290 1.391 -5.361 1.00 0.00 N ATOM 0 H ARG A 9 -3.979 -1.611 0.936 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.863 0.107 -0.956 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -5.389 -0.311 0.423 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -5.068 1.405 0.274 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.510 -0.056 -2.215 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -6.168 -0.251 -1.682 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -5.997 2.393 -1.300 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -4.711 2.256 -2.482 1.00 0.00 H new ATOM 0 HE ARG A 9 -7.574 1.987 -2.965 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -4.350 1.076 -4.091 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -4.882 0.812 -5.755 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -8.244 1.643 -5.102 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -7.075 1.131 -6.324 1.00 0.00 H new ATOM 141 N LEU A 10 -2.627 1.168 2.119 1.00 0.00 N ATOM 142 CA LEU A 10 -2.035 2.191 2.971 1.00 0.00 C ATOM 143 C LEU A 10 -0.685 1.736 3.521 1.00 0.00 C ATOM 144 O LEU A 10 0.166 2.559 3.859 1.00 0.00 O ATOM 145 CB LEU A 10 -2.979 2.531 4.125 1.00 0.00 C ATOM 146 CG LEU A 10 -4.391 2.947 3.705 1.00 0.00 C ATOM 147 CD1 LEU A 10 -5.327 1.748 3.724 1.00 0.00 C ATOM 148 CD2 LEU A 10 -4.916 4.051 4.612 1.00 0.00 C ATOM 0 H LEU A 10 -2.983 0.355 2.621 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.875 3.082 2.364 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.052 1.664 4.782 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.538 3.338 4.710 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.347 3.333 2.687 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -6.326 2.062 3.423 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.961 0.990 3.032 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -5.365 1.332 4.731 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.921 4.333 4.298 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -4.945 3.693 5.641 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -4.259 4.918 4.548 1.00 0.00 H new ATOM 160 N ALA A 11 -0.495 0.423 3.609 1.00 0.00 N ATOM 161 CA ALA A 11 0.752 -0.136 4.118 1.00 0.00 C ATOM 162 C ALA A 11 1.948 0.347 3.306 1.00 0.00 C ATOM 163 O ALA A 11 3.062 0.444 3.820 1.00 0.00 O ATOM 164 CB ALA A 11 0.689 -1.657 4.112 1.00 0.00 C ATOM 0 H ALA A 11 -1.188 -0.273 3.335 1.00 0.00 H new ATOM 0 HA ALA A 11 0.881 0.210 5.143 1.00 0.00 H new ATOM 0 HB1 ALA A 11 1.626 -2.061 4.494 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.134 -1.990 4.744 1.00 0.00 H new ATOM 0 HB3 ALA A 11 0.530 -2.011 3.093 1.00 0.00 H new