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 180:sc= -0.382 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N THR A 2 -10.727 -6.323 -2.049 1.00 0.00 N ATOM 19 CA THR A 2 -10.908 -7.114 -0.837 1.00 0.00 C ATOM 20 C THR A 2 -10.299 -6.409 0.369 1.00 0.00 C ATOM 21 O THR A 2 -9.710 -5.335 0.240 1.00 0.00 O ATOM 22 CB THR A 2 -10.275 -8.496 -1.008 1.00 0.00 C ATOM 23 OG1 THR A 2 -10.406 -9.257 0.181 1.00 0.00 O ATOM 24 CG2 THR A 2 -8.805 -8.442 -1.358 1.00 0.00 C ATOM 0 HA THR A 2 -11.978 -7.230 -0.664 1.00 0.00 H new ATOM 0 HB THR A 2 -10.812 -8.959 -1.836 1.00 0.00 H new ATOM 0 HG1 THR A 2 -9.997 -10.138 0.052 1.00 0.00 H new ATOM 0 HG21 THR A 2 -8.419 -9.456 -1.465 1.00 0.00 H new ATOM 0 HG22 THR A 2 -8.674 -7.903 -2.296 1.00 0.00 H new ATOM 0 HG23 THR A 2 -8.261 -7.928 -0.566 1.00 0.00 H new ATOM 32 N SER A 3 -10.444 -7.018 1.541 1.00 0.00 N ATOM 33 CA SER A 3 -9.907 -6.448 2.770 1.00 0.00 C ATOM 34 C SER A 3 -8.381 -6.459 2.754 1.00 0.00 C ATOM 35 O SER A 3 -7.738 -5.584 3.333 1.00 0.00 O ATOM 36 CB SER A 3 -10.423 -7.224 3.984 1.00 0.00 C ATOM 37 OG SER A 3 -10.809 -6.344 5.027 1.00 0.00 O ATOM 0 H SER A 3 -10.929 -7.907 1.665 1.00 0.00 H new ATOM 0 HA SER A 3 -10.243 -5.413 2.839 1.00 0.00 H new ATOM 0 HB2 SER A 3 -11.273 -7.840 3.691 1.00 0.00 H new ATOM 0 HB3 SER A 3 -9.648 -7.901 4.343 1.00 0.00 H new ATOM 0 HG SER A 3 -11.136 -6.865 5.790 1.00 0.00 H new ATOM 43 N GLU A 4 -7.809 -7.456 2.087 1.00 0.00 N ATOM 44 CA GLU A 4 -6.360 -7.582 1.995 1.00 0.00 C ATOM 45 C GLU A 4 -5.760 -6.409 1.225 1.00 0.00 C ATOM 46 O GLU A 4 -4.777 -5.807 1.658 1.00 0.00 O ATOM 47 CB GLU A 4 -5.984 -8.900 1.315 1.00 0.00 C ATOM 48 CG GLU A 4 -5.693 -10.028 2.292 1.00 0.00 C ATOM 49 CD GLU A 4 -4.506 -10.871 1.872 1.00 0.00 C ATOM 50 OE1 GLU A 4 -4.589 -11.527 0.812 1.00 0.00 O ATOM 51 OE2 GLU A 4 -3.493 -10.876 2.604 1.00 0.00 O ATOM 0 H GLU A 4 -8.328 -8.188 1.602 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.954 -7.575 3.007 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.797 -9.203 0.655 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.107 -8.738 0.688 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -5.504 -9.608 3.280 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -6.573 -10.665 2.379 1.00 0.00 H new ATOM 58 N GLU A 5 -6.358 -6.089 0.082 1.00 0.00 N ATOM 59 CA GLU A 5 -5.883 -4.987 -0.748 1.00 0.00 C ATOM 60 C GLU A 5 -5.933 -3.669 0.019 1.00 0.00 C ATOM 61 O GLU A 5 -5.113 -2.779 -0.203 1.00 0.00 O ATOM 62 CB GLU A 5 -6.722 -4.882 -2.022 1.00 0.00 C ATOM 63 CG GLU A 5 -6.351 -5.908 -3.080 1.00 0.00 C ATOM 64 CD GLU A 5 -5.489 -5.324 -4.181 1.00 0.00 C ATOM 65 OE1 GLU A 5 -5.949 -4.377 -4.855 1.00 0.00 O ATOM 66 OE2 GLU A 5 -4.356 -5.812 -4.371 1.00 0.00 O ATOM 0 H GLU A 5 -7.172 -6.577 -0.291 1.00 0.00 H new ATOM 0 HA GLU A 5 -4.847 -5.189 -1.020 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -7.775 -5.002 -1.765 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -6.608 -3.882 -2.441 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -5.820 -6.735 -2.608 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -7.261 -6.320 -3.516 1.00 0.00 H new ATOM 73 N ARG A 6 -6.902 -3.552 0.921 1.00 0.00 N ATOM 74 CA ARG A 6 -7.059 -2.343 1.721 1.00 0.00 C ATOM 75 C ARG A 6 -5.880 -2.164 2.673 1.00 0.00 C ATOM 76 O ARG A 6 -5.323 -1.072 2.787 1.00 0.00 O ATOM 77 CB ARG A 6 -8.366 -2.397 2.515 1.00 0.00 C ATOM 78 CG ARG A 6 -8.943 -1.026 2.830 1.00 0.00 C ATOM 79 CD ARG A 6 -10.215 -0.758 2.041 1.00 0.00 C ATOM 80 NE ARG A 6 -11.157 0.071 2.788 1.00 0.00 N ATOM 81 CZ ARG A 6 -12.417 0.282 2.412 1.00 0.00 C ATOM 82 NH1 ARG A 6 -12.888 -0.274 1.303 1.00 0.00 N ATOM 83 NH2 ARG A 6 -13.208 1.050 3.149 1.00 0.00 N ATOM 0 H ARG A 6 -7.590 -4.279 1.116 1.00 0.00 H new ATOM 0 HA ARG A 6 -7.089 -1.490 1.043 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -9.101 -2.971 1.950 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.193 -2.932 3.448 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -9.155 -0.956 3.897 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -8.204 -0.258 2.601 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -9.962 -0.264 1.103 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -10.689 -1.705 1.785 1.00 0.00 H new ATOM 0 HE ARG A 6 -10.831 0.514 3.647 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -12.284 -0.867 0.733 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -13.854 -0.109 1.020 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -12.851 1.479 4.003 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -14.173 1.212 2.862 1.00 0.00 H new ATOM 97 N ALA A 7 -5.507 -3.243 3.353 1.00 0.00 N ATOM 98 CA ALA A 7 -4.395 -3.206 4.296 1.00 0.00 C ATOM 99 C ALA A 7 -3.103 -2.783 3.605 1.00 0.00 C ATOM 100 O ALA A 7 -2.236 -2.161 4.216 1.00 0.00 O ATOM 101 CB ALA A 7 -4.222 -4.564 4.959 1.00 0.00 C ATOM 0 H ALA A 7 -5.958 -4.154 3.269 1.00 0.00 H new ATOM 0 HA ALA A 7 -4.624 -2.466 5.063 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.389 -4.523 5.661 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -5.134 -4.826 5.494 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.019 -5.317 4.198 1.00 0.00 H new ATOM 107 N ALA A 8 -2.982 -3.126 2.326 1.00 0.00 N ATOM 108 CA ALA A 8 -1.796 -2.782 1.552 1.00 0.00 C ATOM 109 C ALA A 8 -1.913 -1.381 0.963 1.00 0.00 C ATOM 110 O ALA A 8 -0.912 -0.689 0.778 1.00 0.00 O ATOM 111 CB ALA A 8 -1.573 -3.804 0.447 1.00 0.00 C ATOM 0 H ALA A 8 -3.691 -3.642 1.805 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.937 -2.795 2.223 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.684 -3.535 -0.123 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.437 -4.792 0.887 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -2.438 -3.818 -0.215 1.00 0.00 H new ATOM 117 N ARG A 9 -3.141 -0.968 0.669 1.00 0.00 N ATOM 118 CA ARG A 9 -3.389 0.352 0.100 1.00 0.00 C ATOM 119 C ARG A 9 -3.079 1.450 1.113 1.00 0.00 C ATOM 120 O ARG A 9 -2.586 2.519 0.753 1.00 0.00 O ATOM 121 CB ARG A 9 -4.842 0.466 -0.365 1.00 0.00 C ATOM 122 CG ARG A 9 -5.104 1.673 -1.251 1.00 0.00 C ATOM 123 CD ARG A 9 -6.166 1.376 -2.296 1.00 0.00 C ATOM 124 NE ARG A 9 -6.272 2.444 -3.289 1.00 0.00 N ATOM 125 CZ ARG A 9 -7.080 2.396 -4.345 1.00 0.00 C ATOM 126 NH1 ARG A 9 -7.853 1.337 -4.553 1.00 0.00 N ATOM 127 NH2 ARG A 9 -7.115 3.411 -5.199 1.00 0.00 N ATOM 0 H ARG A 9 -3.981 -1.528 0.815 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.729 0.479 -0.758 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -5.113 -0.439 -0.909 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -5.491 0.519 0.509 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -5.422 2.515 -0.636 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -4.179 1.971 -1.745 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -5.929 0.437 -2.797 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -7.130 1.241 -1.805 1.00 0.00 H new ATOM 0 HE ARG A 9 -5.693 3.274 -3.165 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -7.830 0.553 -3.901 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -8.470 1.307 -5.365 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -6.523 4.227 -5.046 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -7.734 3.375 -6.009 1.00 0.00 H new ATOM 141 N LEU A 10 -3.372 1.178 2.380 1.00 0.00 N ATOM 142 CA LEU A 10 -3.124 2.142 3.445 1.00 0.00 C ATOM 143 C LEU A 10 -1.629 2.299 3.700 1.00 0.00 C ATOM 144 O LEU A 10 -1.157 3.384 4.041 1.00 0.00 O ATOM 145 CB LEU A 10 -3.830 1.707 4.731 1.00 0.00 C ATOM 146 CG LEU A 10 -5.303 2.110 4.829 1.00 0.00 C ATOM 147 CD1 LEU A 10 -6.203 0.955 4.415 1.00 0.00 C ATOM 148 CD2 LEU A 10 -5.639 2.570 6.240 1.00 0.00 C ATOM 0 H LEU A 10 -3.781 0.298 2.694 1.00 0.00 H new ATOM 0 HA LEU A 10 -3.523 3.106 3.128 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.759 0.623 4.817 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -3.296 2.130 5.582 1.00 0.00 H new ATOM 0 HG LEU A 10 -5.477 2.942 4.146 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -7.246 1.261 4.491 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -5.982 0.673 3.386 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -6.026 0.103 5.071 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -6.691 2.852 6.290 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -5.447 1.759 6.942 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -5.020 3.429 6.500 1.00 0.00 H new ATOM 160 N ALA A 11 -0.888 1.208 3.533 1.00 0.00 N ATOM 161 CA ALA A 11 0.555 1.226 3.745 1.00 0.00 C ATOM 162 C ALA A 11 1.261 2.010 2.645 1.00 0.00 C ATOM 163 O ALA A 11 2.307 2.618 2.876 1.00 0.00 O ATOM 164 CB ALA A 11 1.094 -0.195 3.812 1.00 0.00 C ATOM 0 H ALA A 11 -1.262 0.302 3.252 1.00 0.00 H new ATOM 0 HA ALA A 11 0.753 1.724 4.694 1.00 0.00 H new ATOM 0 HB1 ALA A 11 2.172 -0.168 3.970 1.00 0.00 H new ATOM 0 HB2 ALA A 11 0.619 -0.726 4.637 1.00 0.00 H new ATOM 0 HB3 ALA A 11 0.878 -0.711 2.876 1.00 0.00 H new