USER MOD reduce.3.24.130724 H: found=0, std=0, add=94, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 95 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 3 THR OG1 : rot -66:sc= -2.11 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 30 N THR A 3 -9.326 0.032 2.735 1.00 0.00 N ATOM 31 CA THR A 3 -7.886 0.202 3.094 1.00 0.00 C ATOM 32 C THR A 3 -7.008 -0.031 1.867 1.00 0.00 C ATOM 33 O THR A 3 -5.963 -0.646 1.945 1.00 0.00 O ATOM 34 CB THR A 3 -7.616 -0.855 4.168 1.00 0.00 C ATOM 35 OG1 THR A 3 -6.253 -0.788 4.562 1.00 0.00 O ATOM 36 CG2 THR A 3 -7.922 -2.247 3.613 1.00 0.00 C ATOM 0 HA THR A 3 -7.663 1.207 3.454 1.00 0.00 H new ATOM 0 HB THR A 3 -8.255 -0.666 5.031 1.00 0.00 H new ATOM 0 HG1 THR A 3 -5.682 -1.050 3.810 1.00 0.00 H new ATOM 0 HG21 THR A 3 -7.728 -2.996 4.381 1.00 0.00 H new ATOM 0 HG22 THR A 3 -8.969 -2.297 3.313 1.00 0.00 H new ATOM 0 HG23 THR A 3 -7.287 -2.442 2.748 1.00 0.00 H new ATOM 44 N LEU A 4 -7.429 0.457 0.733 1.00 0.00 N ATOM 45 CA LEU A 4 -6.629 0.269 -0.504 1.00 0.00 C ATOM 46 C LEU A 4 -5.285 0.987 -0.392 1.00 0.00 C ATOM 47 O LEU A 4 -4.248 0.415 -0.659 1.00 0.00 O ATOM 48 CB LEU A 4 -7.485 0.858 -1.630 1.00 0.00 C ATOM 49 CG LEU A 4 -7.860 2.315 -1.333 1.00 0.00 C ATOM 50 CD1 LEU A 4 -6.901 3.254 -2.067 1.00 0.00 C ATOM 51 CD2 LEU A 4 -9.288 2.579 -1.816 1.00 0.00 C ATOM 0 H LEU A 4 -8.297 0.980 0.612 1.00 0.00 H new ATOM 0 HA LEU A 4 -6.396 -0.780 -0.687 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -6.939 0.804 -2.572 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -8.391 0.264 -1.752 1.00 0.00 H new ATOM 0 HG LEU A 4 -7.793 2.493 -0.260 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -7.170 4.288 -1.854 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -5.881 3.068 -1.731 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -6.967 3.076 -3.140 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -9.558 3.614 -1.606 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -9.348 2.399 -2.889 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -9.977 1.912 -1.297 1.00 0.00 H new ATOM 63 N GLU A 5 -5.285 2.227 0.009 1.00 0.00 N ATOM 64 CA GLU A 5 -3.993 2.957 0.140 1.00 0.00 C ATOM 65 C GLU A 5 -3.117 2.245 1.162 1.00 0.00 C ATOM 66 O GLU A 5 -1.920 2.118 0.990 1.00 0.00 O ATOM 67 CB GLU A 5 -4.359 4.363 0.615 1.00 0.00 C ATOM 68 CG GLU A 5 -3.246 5.343 0.227 1.00 0.00 C ATOM 69 CD GLU A 5 -3.777 6.344 -0.802 1.00 0.00 C ATOM 70 OE1 GLU A 5 -4.327 7.352 -0.391 1.00 0.00 O ATOM 71 OE2 GLU A 5 -3.625 6.085 -1.985 1.00 0.00 O ATOM 0 H GLU A 5 -6.118 2.764 0.250 1.00 0.00 H new ATOM 0 HA GLU A 5 -3.436 2.997 -0.796 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -5.303 4.674 0.168 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -4.501 4.367 1.696 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -2.888 5.871 1.111 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -2.396 4.799 -0.185 1.00 0.00 H new ATOM 78 N LYS A 6 -3.712 1.748 2.209 1.00 0.00 N ATOM 79 CA LYS A 6 -2.922 1.008 3.223 1.00 0.00 C ATOM 80 C LYS A 6 -2.335 -0.251 2.578 1.00 0.00 C ATOM 81 O LYS A 6 -1.457 -0.890 3.126 1.00 0.00 O ATOM 82 CB LYS A 6 -3.920 0.637 4.324 1.00 0.00 C ATOM 83 CG LYS A 6 -3.364 1.047 5.692 1.00 0.00 C ATOM 84 CD LYS A 6 -2.881 -0.196 6.448 1.00 0.00 C ATOM 85 CE LYS A 6 -3.504 -0.221 7.847 1.00 0.00 C ATOM 86 NZ LYS A 6 -3.178 -1.569 8.389 1.00 0.00 N ATOM 0 H LYS A 6 -4.710 1.823 2.404 1.00 0.00 H new ATOM 0 HA LYS A 6 -2.093 1.593 3.622 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -4.873 1.134 4.145 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -4.112 -0.436 4.306 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -2.541 1.750 5.565 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -4.134 1.559 6.269 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.156 -1.097 5.900 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -1.794 -0.189 6.523 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -3.092 0.568 8.477 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -4.582 -0.063 7.802 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -3.572 -1.663 9.347 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -3.588 -2.299 7.773 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -2.145 -1.688 8.426 1.00 0.00 H new ATOM 100 N LEU A 7 -2.815 -0.614 1.410 1.00 0.00 N ATOM 101 CA LEU A 7 -2.290 -1.822 0.730 1.00 0.00 C ATOM 102 C LEU A 7 -1.273 -1.413 -0.346 1.00 0.00 C ATOM 103 O LEU A 7 -0.382 -2.163 -0.692 1.00 0.00 O ATOM 104 CB LEU A 7 -3.538 -2.505 0.133 1.00 0.00 C ATOM 105 CG LEU A 7 -3.629 -2.274 -1.380 1.00 0.00 C ATOM 106 CD1 LEU A 7 -2.753 -3.296 -2.106 1.00 0.00 C ATOM 107 CD2 LEU A 7 -5.084 -2.437 -1.835 1.00 0.00 C ATOM 0 H LEU A 7 -3.549 -0.118 0.905 1.00 0.00 H new ATOM 0 HA LEU A 7 -1.758 -2.500 1.398 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.503 -3.575 0.338 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -4.434 -2.117 0.617 1.00 0.00 H new ATOM 0 HG LEU A 7 -3.284 -1.267 -1.614 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -2.818 -3.132 -3.182 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.718 -3.183 -1.783 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -3.098 -4.303 -1.871 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -5.149 -2.273 -2.911 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -5.428 -3.444 -1.600 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -5.710 -1.710 -1.318 1.00 0.00 H new ATOM 119 N MET A 8 -1.408 -0.223 -0.874 1.00 0.00 N ATOM 120 CA MET A 8 -0.464 0.248 -1.922 1.00 0.00 C ATOM 121 C MET A 8 0.759 0.900 -1.278 1.00 0.00 C ATOM 122 O MET A 8 1.882 0.656 -1.671 1.00 0.00 O ATOM 123 CB MET A 8 -1.256 1.272 -2.736 1.00 0.00 C ATOM 124 CG MET A 8 -0.936 1.104 -4.222 1.00 0.00 C ATOM 125 SD MET A 8 -2.131 2.043 -5.206 1.00 0.00 S ATOM 126 CE MET A 8 -2.357 0.819 -6.520 1.00 0.00 C ATOM 0 H MET A 8 -2.137 0.444 -0.620 1.00 0.00 H new ATOM 0 HA MET A 8 -0.095 -0.568 -2.544 1.00 0.00 H new ATOM 0 HB2 MET A 8 -2.324 1.139 -2.566 1.00 0.00 H new ATOM 0 HB3 MET A 8 -1.005 2.282 -2.412 1.00 0.00 H new ATOM 0 HG2 MET A 8 0.076 1.453 -4.429 1.00 0.00 H new ATOM 0 HG3 MET A 8 -0.972 0.050 -4.496 1.00 0.00 H new ATOM 0 HE1 MET A 8 -3.070 1.199 -7.252 1.00 0.00 H new ATOM 0 HE2 MET A 8 -1.401 0.629 -7.009 1.00 0.00 H new ATOM 0 HE3 MET A 8 -2.736 -0.109 -6.092 1.00 0.00 H new ATOM 136 N LYS A 9 0.550 1.728 -0.285 1.00 0.00 N ATOM 137 CA LYS A 9 1.707 2.391 0.387 1.00 0.00 C ATOM 138 C LYS A 9 2.728 1.339 0.831 1.00 0.00 C ATOM 139 O LYS A 9 3.900 1.618 0.966 1.00 0.00 O ATOM 140 CB LYS A 9 1.110 3.110 1.602 1.00 0.00 C ATOM 141 CG LYS A 9 1.481 4.594 1.551 1.00 0.00 C ATOM 142 CD LYS A 9 0.648 5.296 0.472 1.00 0.00 C ATOM 143 CE LYS A 9 1.565 6.136 -0.420 1.00 0.00 C ATOM 144 NZ LYS A 9 0.655 7.079 -1.128 1.00 0.00 N ATOM 0 H LYS A 9 -0.368 1.972 0.087 1.00 0.00 H new ATOM 0 HA LYS A 9 2.228 3.083 -0.275 1.00 0.00 H new ATOM 0 HB2 LYS A 9 0.026 2.995 1.609 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.484 2.662 2.523 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.302 5.057 2.521 1.00 0.00 H new ATOM 0 HG3 LYS A 9 2.543 4.706 1.335 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.116 4.558 -0.129 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -0.106 5.932 0.937 1.00 0.00 H new ATOM 0 HE2 LYS A 9 2.307 6.672 0.171 1.00 0.00 H new ATOM 0 HE3 LYS A 9 2.111 5.510 -1.125 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 1.211 7.690 -1.760 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -0.036 6.540 -1.688 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 0.154 7.667 -0.431 1.00 0.00 H new ATOM 158 N ALA A 10 2.287 0.131 1.053 1.00 0.00 N ATOM 159 CA ALA A 10 3.224 -0.941 1.483 1.00 0.00 C ATOM 160 C ALA A 10 4.032 -1.448 0.288 1.00 0.00 C ATOM 161 O ALA A 10 5.140 -1.922 0.433 1.00 0.00 O ATOM 162 CB ALA A 10 2.332 -2.054 2.030 1.00 0.00 C ATOM 0 H ALA A 10 1.314 -0.159 0.954 1.00 0.00 H new ATOM 0 HA ALA A 10 3.939 -0.587 2.226 1.00 0.00 H new ATOM 0 HB1 ALA A 10 2.952 -2.884 2.369 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.747 -1.673 2.867 1.00 0.00 H new ATOM 0 HB3 ALA A 10 1.660 -2.400 1.245 1.00 0.00 H new ATOM 168 N PHE A 11 3.488 -1.357 -0.894 1.00 0.00 N ATOM 169 CA PHE A 11 4.231 -1.839 -2.089 1.00 0.00 C ATOM 170 C PHE A 11 5.215 -0.771 -2.569 1.00 0.00 C ATOM 171 O PHE A 11 5.965 -0.981 -3.501 1.00 0.00 O ATOM 172 CB PHE A 11 3.154 -2.093 -3.146 1.00 0.00 C ATOM 173 CG PHE A 11 2.123 -3.089 -2.645 1.00 0.00 C ATOM 174 CD1 PHE A 11 2.350 -3.841 -1.480 1.00 0.00 C ATOM 175 CD2 PHE A 11 0.931 -3.256 -3.357 1.00 0.00 C ATOM 176 CE1 PHE A 11 1.385 -4.752 -1.036 1.00 0.00 C ATOM 177 CE2 PHE A 11 -0.033 -4.167 -2.912 1.00 0.00 C ATOM 178 CZ PHE A 11 0.194 -4.915 -1.751 1.00 0.00 C ATOM 0 H PHE A 11 2.563 -0.970 -1.083 1.00 0.00 H new ATOM 0 HA PHE A 11 4.816 -2.734 -1.879 1.00 0.00 H new ATOM 0 HB2 PHE A 11 2.663 -1.154 -3.403 1.00 0.00 H new ATOM 0 HB3 PHE A 11 3.616 -2.471 -4.058 1.00 0.00 H new ATOM 0 HD1 PHE A 11 3.269 -3.716 -0.927 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.754 -2.680 -4.253 1.00 0.00 H new ATOM 0 HE1 PHE A 11 1.560 -5.330 -0.140 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -0.952 -4.293 -3.464 1.00 0.00 H new ATOM 0 HZ PHE A 11 -0.550 -5.618 -1.407 1.00 0.00 H new ATOM 188 N GLU A 12 5.210 0.377 -1.947 1.00 0.00 N ATOM 189 CA GLU A 12 6.142 1.460 -2.379 1.00 0.00 C ATOM 190 C GLU A 12 6.833 2.098 -1.171 1.00 0.00 C ATOM 191 O GLU A 12 7.997 2.445 -1.221 1.00 0.00 O ATOM 192 CB GLU A 12 5.244 2.486 -3.067 1.00 0.00 C ATOM 193 CG GLU A 12 5.560 2.529 -4.564 1.00 0.00 C ATOM 194 CD GLU A 12 4.819 3.702 -5.209 1.00 0.00 C ATOM 195 OE1 GLU A 12 5.323 4.810 -5.131 1.00 0.00 O ATOM 196 OE2 GLU A 12 3.760 3.472 -5.770 1.00 0.00 O ATOM 0 H GLU A 12 4.604 0.612 -1.161 1.00 0.00 H new ATOM 0 HA GLU A 12 6.931 1.084 -3.030 1.00 0.00 H new ATOM 0 HB2 GLU A 12 4.196 2.227 -2.914 1.00 0.00 H new ATOM 0 HB3 GLU A 12 5.396 3.471 -2.625 1.00 0.00 H new ATOM 0 HG2 GLU A 12 6.634 2.635 -4.717 1.00 0.00 H new ATOM 0 HG3 GLU A 12 5.262 1.593 -5.036 1.00 0.00 H new ATOM 203 N SER A 13 6.117 2.275 -0.096 1.00 0.00 N ATOM 204 CA SER A 13 6.718 2.914 1.108 1.00 0.00 C ATOM 205 C SER A 13 7.408 1.879 1.998 1.00 0.00 C ATOM 206 O SER A 13 8.273 2.210 2.786 1.00 0.00 O ATOM 207 CB SER A 13 5.545 3.558 1.845 1.00 0.00 C ATOM 208 OG SER A 13 6.001 4.715 2.533 1.00 0.00 O ATOM 0 H SER A 13 5.138 2.004 0.001 1.00 0.00 H new ATOM 0 HA SER A 13 7.483 3.641 0.836 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.760 3.827 1.138 1.00 0.00 H new ATOM 0 HB3 SER A 13 5.110 2.849 2.550 1.00 0.00 H new ATOM 0 HG SER A 13 5.250 5.132 3.006 1.00 0.00 H new