USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 72 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 5 GLN : amide:sc= 0 X(o=0,f=-0.28) USER MOD ----------------------------------------------------------------- ATOM 56 N GLU A 4 -8.400 -7.719 -0.037 1.00 0.00 N ATOM 57 CA GLU A 4 -6.980 -8.044 -0.107 1.00 0.00 C ATOM 58 C GLU A 4 -6.262 -7.135 -1.099 1.00 0.00 C ATOM 59 O GLU A 4 -5.160 -6.654 -0.832 1.00 0.00 O ATOM 60 CB GLU A 4 -6.789 -9.509 -0.504 1.00 0.00 C ATOM 61 CG GLU A 4 -6.261 -10.381 0.624 1.00 0.00 C ATOM 62 CD GLU A 4 -7.349 -11.207 1.281 1.00 0.00 C ATOM 63 OE1 GLU A 4 -8.329 -11.555 0.589 1.00 0.00 O ATOM 64 OE2 GLU A 4 -7.223 -11.502 2.488 1.00 0.00 O ATOM 0 HA GLU A 4 -6.547 -7.885 0.881 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.742 -9.911 -0.847 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.099 -9.562 -1.346 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -5.491 -11.046 0.234 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -5.786 -9.749 1.375 1.00 0.00 H new ATOM 71 N GLN A 5 -6.892 -6.906 -2.244 1.00 0.00 N ATOM 72 CA GLN A 5 -6.315 -6.057 -3.280 1.00 0.00 C ATOM 73 C GLN A 5 -6.252 -4.604 -2.821 1.00 0.00 C ATOM 74 O GLN A 5 -5.292 -3.891 -3.114 1.00 0.00 O ATOM 75 CB GLN A 5 -7.132 -6.162 -4.568 1.00 0.00 C ATOM 76 CG GLN A 5 -6.976 -7.495 -5.282 1.00 0.00 C ATOM 77 CD GLN A 5 -7.554 -7.477 -6.682 1.00 0.00 C ATOM 78 OE1 GLN A 5 -7.309 -6.552 -7.457 1.00 0.00 O ATOM 79 NE2 GLN A 5 -8.330 -8.503 -7.016 1.00 0.00 N ATOM 0 H GLN A 5 -7.804 -7.297 -2.480 1.00 0.00 H new ATOM 0 HA GLN A 5 -5.299 -6.402 -3.473 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -8.185 -6.006 -4.334 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -6.834 -5.360 -5.244 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -5.918 -7.754 -5.333 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -7.468 -8.274 -4.700 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -8.507 -9.249 -6.343 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -8.748 -8.545 -7.945 1.00 0.00 H new ATOM 88 N ARG A 6 -7.281 -4.170 -2.100 1.00 0.00 N ATOM 89 CA ARG A 6 -7.341 -2.803 -1.601 1.00 0.00 C ATOM 90 C ARG A 6 -6.198 -2.530 -0.632 1.00 0.00 C ATOM 91 O ARG A 6 -5.570 -1.472 -0.677 1.00 0.00 O ATOM 92 CB ARG A 6 -8.682 -2.551 -0.911 1.00 0.00 C ATOM 93 CG ARG A 6 -9.181 -1.122 -1.052 1.00 0.00 C ATOM 94 CD ARG A 6 -10.465 -0.899 -0.270 1.00 0.00 C ATOM 95 NE ARG A 6 -10.227 -0.193 0.986 1.00 0.00 N ATOM 96 CZ ARG A 6 -11.178 0.426 1.681 1.00 0.00 C ATOM 97 NH1 ARG A 6 -12.432 0.429 1.246 1.00 0.00 N ATOM 98 NH2 ARG A 6 -10.875 1.045 2.814 1.00 0.00 N ATOM 0 H ARG A 6 -8.084 -4.746 -1.849 1.00 0.00 H new ATOM 0 HA ARG A 6 -7.244 -2.126 -2.450 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -9.427 -3.230 -1.326 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.587 -2.791 0.148 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -8.415 -0.432 -0.699 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -9.352 -0.898 -2.105 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -11.166 -0.328 -0.879 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -10.934 -1.861 -0.062 1.00 0.00 H new ATOM 0 HE ARG A 6 -9.275 -0.173 1.352 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -12.671 -0.045 0.375 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -13.157 0.905 1.783 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -9.913 1.047 3.153 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -11.604 1.519 3.347 1.00 0.00 H new ATOM 112 N ALA A 7 -5.934 -3.494 0.242 1.00 0.00 N ATOM 113 CA ALA A 7 -4.864 -3.364 1.225 1.00 0.00 C ATOM 114 C ALA A 7 -3.524 -3.104 0.547 1.00 0.00 C ATOM 115 O ALA A 7 -2.675 -2.391 1.080 1.00 0.00 O ATOM 116 CB ALA A 7 -4.789 -4.614 2.089 1.00 0.00 C ATOM 0 H ALA A 7 -6.446 -4.375 0.290 1.00 0.00 H new ATOM 0 HA ALA A 7 -5.089 -2.508 1.862 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.987 -4.504 2.819 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -5.736 -4.754 2.610 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.590 -5.481 1.459 1.00 0.00 H new ATOM 122 N ILE A 8 -3.343 -3.687 -0.634 1.00 0.00 N ATOM 123 CA ILE A 8 -2.107 -3.519 -1.388 1.00 0.00 C ATOM 124 C ILE A 8 -2.028 -2.129 -2.007 1.00 0.00 C ATOM 125 O ILE A 8 -1.063 -1.394 -1.794 1.00 0.00 O ATOM 126 CB ILE A 8 -1.987 -4.574 -2.503 1.00 0.00 C ATOM 127 CG1 ILE A 8 -2.157 -5.979 -1.921 1.00 0.00 C ATOM 128 CG2 ILE A 8 -0.651 -4.447 -3.218 1.00 0.00 C ATOM 129 CD1 ILE A 8 -1.030 -6.395 -1.001 1.00 0.00 C ATOM 0 H ILE A 8 -4.037 -4.280 -1.089 1.00 0.00 H new ATOM 0 HA ILE A 8 -1.284 -3.647 -0.685 1.00 0.00 H new ATOM 0 HB ILE A 8 -2.779 -4.402 -3.232 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -3.098 -6.024 -1.373 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -2.230 -6.696 -2.739 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -0.585 -5.201 -4.002 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -0.568 -3.454 -3.661 1.00 0.00 H new ATOM 0 HG23 ILE A 8 0.159 -4.594 -2.504 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -1.219 -7.401 -0.627 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -0.089 -6.383 -1.550 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -0.970 -5.701 -0.162 1.00 0.00 H new ATOM 141 N ARG A 9 -3.049 -1.778 -2.779 1.00 0.00 N ATOM 142 CA ARG A 9 -3.106 -0.477 -3.439 1.00 0.00 C ATOM 143 C ARG A 9 -2.917 0.661 -2.437 1.00 0.00 C ATOM 144 O ARG A 9 -2.433 1.736 -2.789 1.00 0.00 O ATOM 145 CB ARG A 9 -4.439 -0.314 -4.172 1.00 0.00 C ATOM 146 CG ARG A 9 -4.288 0.140 -5.614 1.00 0.00 C ATOM 147 CD ARG A 9 -4.551 1.631 -5.760 1.00 0.00 C ATOM 148 NE ARG A 9 -5.940 1.973 -5.465 1.00 0.00 N ATOM 149 CZ ARG A 9 -6.380 3.220 -5.311 1.00 0.00 C ATOM 150 NH1 ARG A 9 -5.544 4.244 -5.426 1.00 0.00 N ATOM 151 NH2 ARG A 9 -7.659 3.443 -5.044 1.00 0.00 N ATOM 0 H ARG A 9 -3.853 -2.378 -2.965 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.291 -0.431 -4.162 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -4.973 -1.264 -4.153 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -5.054 0.408 -3.635 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -3.282 -0.089 -5.965 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -4.980 -0.416 -6.246 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -3.892 2.183 -5.090 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -4.308 1.944 -6.775 1.00 0.00 H new ATOM 0 HE ARG A 9 -6.612 1.212 -5.371 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -4.559 4.078 -5.633 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -5.886 5.198 -5.307 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -8.306 2.659 -4.957 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -7.996 4.398 -4.926 1.00 0.00 H new ATOM 165 N LEU A 10 -3.304 0.417 -1.188 1.00 0.00 N ATOM 166 CA LEU A 10 -3.178 1.423 -0.140 1.00 0.00 C ATOM 167 C LEU A 10 -1.896 1.219 0.663 1.00 0.00 C ATOM 168 O LEU A 10 -1.326 2.173 1.192 1.00 0.00 O ATOM 169 CB LEU A 10 -4.391 1.375 0.791 1.00 0.00 C ATOM 170 CG LEU A 10 -4.535 0.090 1.605 1.00 0.00 C ATOM 171 CD1 LEU A 10 -3.678 0.153 2.860 1.00 0.00 C ATOM 172 CD2 LEU A 10 -5.993 -0.153 1.964 1.00 0.00 C ATOM 0 H LEU A 10 -3.707 -0.467 -0.878 1.00 0.00 H new ATOM 0 HA LEU A 10 -3.133 2.402 -0.616 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.334 2.218 1.480 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -5.293 1.511 0.194 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.188 -0.744 0.995 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.794 -0.771 3.427 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.632 0.278 2.580 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.993 0.997 3.474 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -6.077 -1.072 2.544 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -6.367 0.684 2.555 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -6.582 -0.245 1.051 1.00 0.00 H new ATOM 184 N ALA A 11 -1.449 -0.030 0.753 1.00 0.00 N ATOM 185 CA ALA A 11 -0.236 -0.355 1.494 1.00 0.00 C ATOM 186 C ALA A 11 0.983 0.329 0.883 1.00 0.00 C ATOM 187 O ALA A 11 1.859 0.814 1.600 1.00 0.00 O ATOM 188 CB ALA A 11 -0.031 -1.861 1.538 1.00 0.00 C ATOM 0 H ALA A 11 -1.908 -0.832 0.322 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.354 0.015 2.513 1.00 0.00 H new ATOM 0 HB1 ALA A 11 0.878 -2.088 2.094 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.884 -2.330 2.029 1.00 0.00 H new ATOM 0 HB3 ALA A 11 0.059 -2.246 0.522 1.00 0.00 H new