USER MOD reduce.3.24.130724 H: found=0, std=0, add=67, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 69 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 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 26 N TRP A 3 7.136 6.062 4.174 1.00 0.00 N ATOM 27 CA TRP A 3 7.363 6.226 5.645 1.00 0.00 C ATOM 28 C TRP A 3 7.931 4.991 6.421 1.00 0.00 C ATOM 29 O TRP A 3 8.691 5.150 7.380 1.00 0.00 O ATOM 30 CB TRP A 3 6.062 6.685 6.377 1.00 0.00 C ATOM 31 CG TRP A 3 5.200 7.821 5.799 1.00 0.00 C ATOM 32 CD1 TRP A 3 5.649 9.037 5.238 1.00 0.00 C ATOM 33 CD2 TRP A 3 3.817 7.898 5.792 1.00 0.00 C ATOM 34 NE1 TRP A 3 4.575 9.870 4.872 1.00 0.00 N ATOM 35 CE2 TRP A 3 3.450 9.149 5.237 1.00 0.00 C ATOM 36 CE3 TRP A 3 2.819 6.999 6.257 1.00 0.00 C ATOM 37 CZ2 TRP A 3 2.086 9.516 5.156 1.00 0.00 C ATOM 38 CZ3 TRP A 3 1.480 7.377 6.152 1.00 0.00 C ATOM 39 CH2 TRP A 3 1.119 8.618 5.617 1.00 0.00 C ATOM 0 HA TRP A 3 8.144 6.986 5.667 1.00 0.00 H new ATOM 0 HB2 TRP A 3 5.420 5.809 6.471 1.00 0.00 H new ATOM 0 HB3 TRP A 3 6.348 6.980 7.387 1.00 0.00 H new ATOM 0 HD1 TRP A 3 6.689 9.296 5.106 1.00 0.00 H new ATOM 0 HE1 TRP A 3 4.616 10.792 4.438 1.00 0.00 H new ATOM 0 HE3 TRP A 3 3.091 6.044 6.682 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 1.797 10.472 4.746 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 0.709 6.700 6.490 1.00 0.00 H new ATOM 0 HH2 TRP A 3 0.075 8.887 5.559 1.00 0.00 H new ATOM 50 N GLY A 4 7.520 3.790 6.003 1.00 0.00 N ATOM 51 CA GLY A 4 7.888 2.499 6.619 1.00 0.00 C ATOM 52 C GLY A 4 6.565 1.787 6.963 1.00 0.00 C ATOM 53 O GLY A 4 6.103 1.860 8.105 1.00 0.00 O ATOM 0 H GLY A 4 6.901 3.679 5.200 1.00 0.00 H new ATOM 0 HA2 GLY A 4 8.485 1.898 5.933 1.00 0.00 H new ATOM 0 HA3 GLY A 4 8.490 2.654 7.515 1.00 0.00 H new ATOM 68 N SER A 6 4.503 -2.053 6.020 1.00 0.00 N ATOM 69 CA SER A 6 4.515 -3.418 5.424 1.00 0.00 C ATOM 70 C SER A 6 3.096 -4.053 5.517 1.00 0.00 C ATOM 71 O SER A 6 2.424 -3.958 6.551 1.00 0.00 O ATOM 72 CB SER A 6 5.574 -4.263 6.167 1.00 0.00 C ATOM 73 OG SER A 6 5.728 -5.538 5.551 1.00 0.00 O ATOM 0 HA SER A 6 4.778 -3.375 4.367 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.529 -3.737 6.169 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.278 -4.391 7.208 1.00 0.00 H new ATOM 0 HG SER A 6 6.404 -6.056 6.036 1.00 0.00 H new ATOM 79 N GLY A 7 2.653 -4.718 4.433 1.00 0.00 N ATOM 80 CA GLY A 7 1.310 -5.354 4.378 1.00 0.00 C ATOM 81 C GLY A 7 0.277 -4.399 3.752 1.00 0.00 C ATOM 82 O GLY A 7 -0.080 -4.548 2.580 1.00 0.00 O ATOM 0 H GLY A 7 3.201 -4.832 3.580 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.362 -6.273 3.795 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.993 -5.632 5.383 1.00 0.00 H new ATOM 86 N LYS A 8 -0.191 -3.424 4.552 1.00 0.00 N ATOM 87 CA LYS A 8 -1.152 -2.387 4.106 1.00 0.00 C ATOM 88 C LYS A 8 -0.293 -1.212 3.546 1.00 0.00 C ATOM 89 O LYS A 8 0.125 -0.306 4.277 1.00 0.00 O ATOM 90 CB LYS A 8 -2.039 -2.008 5.320 1.00 0.00 C ATOM 91 CG LYS A 8 -3.216 -1.069 4.977 1.00 0.00 C ATOM 92 CD LYS A 8 -4.049 -0.641 6.203 1.00 0.00 C ATOM 93 CE LYS A 8 -3.373 0.423 7.091 1.00 0.00 C ATOM 94 NZ LYS A 8 -4.253 0.815 8.211 1.00 0.00 N ATOM 0 H LYS A 8 0.085 -3.329 5.529 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.833 -2.711 3.319 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.435 -2.921 5.765 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.416 -1.530 6.075 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.826 -0.178 4.485 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.870 -1.568 4.261 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -5.008 -0.254 5.858 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.260 -1.522 6.809 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.434 0.032 7.482 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -3.129 1.300 6.492 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -3.775 1.532 8.794 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -5.139 1.209 7.835 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -4.465 -0.020 8.794 1.00 0.00 H new ATOM 108 N LEU A 9 -0.033 -1.273 2.230 1.00 0.00 N ATOM 109 CA LEU A 9 0.798 -0.268 1.512 1.00 0.00 C ATOM 110 C LEU A 9 -0.003 1.025 1.178 1.00 0.00 C ATOM 111 O LEU A 9 -0.637 1.148 0.125 1.00 0.00 O ATOM 112 CB LEU A 9 1.431 -0.923 0.247 1.00 0.00 C ATOM 113 CG LEU A 9 2.599 -1.925 0.489 1.00 0.00 C ATOM 114 CD1 LEU A 9 2.842 -2.795 -0.758 1.00 0.00 C ATOM 115 CD2 LEU A 9 3.909 -1.213 0.884 1.00 0.00 C ATOM 0 H LEU A 9 -0.388 -2.015 1.627 1.00 0.00 H new ATOM 0 HA LEU A 9 1.605 0.053 2.170 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.643 -1.444 -0.297 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.795 -0.127 -0.403 1.00 0.00 H new ATOM 0 HG LEU A 9 2.297 -2.559 1.322 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.662 -3.487 -0.565 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.939 -3.359 -0.990 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.098 -2.156 -1.603 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.693 -1.954 1.042 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.208 -0.533 0.087 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.753 -0.648 1.803 1.00 0.00 H new ATOM 127 N ILE A 10 0.042 1.982 2.119 1.00 0.00 N ATOM 128 CA ILE A 10 -0.628 3.302 2.000 1.00 0.00 C ATOM 129 C ILE A 10 0.310 4.314 2.733 1.00 0.00 C ATOM 130 O ILE A 10 0.077 4.689 3.886 1.00 0.00 O ATOM 131 CB ILE A 10 -2.135 3.230 2.452 1.00 0.00 C ATOM 132 CG1 ILE A 10 -2.948 4.500 2.085 1.00 0.00 C ATOM 133 CG2 ILE A 10 -2.375 2.866 3.939 1.00 0.00 C ATOM 134 CD1 ILE A 10 -3.179 4.694 0.579 1.00 0.00 C ATOM 0 H ILE A 10 0.549 1.867 2.997 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.744 3.654 0.975 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.507 2.388 1.868 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.915 4.454 2.585 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.428 5.375 2.476 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -3.446 2.845 4.140 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.947 1.885 4.147 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.901 3.612 4.577 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.755 5.605 0.414 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.218 4.775 0.071 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.728 3.840 0.182 1.00 0.00 H new ATOM 146 N GLU A 11 1.384 4.751 2.043 1.00 0.00 N ATOM 147 CA GLU A 11 2.392 5.690 2.620 1.00 0.00 C ATOM 148 C GLU A 11 2.222 7.184 2.159 1.00 0.00 C ATOM 149 O GLU A 11 3.209 7.884 1.912 1.00 0.00 O ATOM 150 CB GLU A 11 3.816 5.132 2.309 1.00 0.00 C ATOM 151 CG GLU A 11 4.175 3.648 2.611 1.00 0.00 C ATOM 152 CD GLU A 11 4.000 3.163 4.076 1.00 0.00 C ATOM 153 OE1 GLU A 11 4.400 3.903 4.979 1.00 0.00 O ATOM 0 H GLU A 11 1.583 4.473 1.082 1.00 0.00 H new ATOM 0 HA GLU A 11 2.233 5.734 3.697 1.00 0.00 H new ATOM 0 HB2 GLU A 11 3.999 5.296 1.247 1.00 0.00 H new ATOM 0 HB3 GLU A 11 4.528 5.751 2.854 1.00 0.00 H new ATOM 0 HG2 GLU A 11 3.563 3.014 1.969 1.00 0.00 H new ATOM 0 HG3 GLU A 11 5.213 3.485 2.322 1.00 0.00 H new ATOM 160 N THR A 12 0.974 7.691 2.082 1.00 0.00 N ATOM 161 CA THR A 12 0.664 9.088 1.650 1.00 0.00 C ATOM 162 C THR A 12 -0.613 9.555 2.414 1.00 0.00 C ATOM 163 O THR A 12 -0.491 10.380 3.323 1.00 0.00 O ATOM 164 CB THR A 12 0.599 9.240 0.092 1.00 0.00 C ATOM 165 OG1 THR A 12 1.800 8.770 -0.515 1.00 0.00 O ATOM 166 CG2 THR A 12 0.404 10.689 -0.387 1.00 0.00 C ATOM 0 H THR A 12 0.143 7.148 2.317 1.00 0.00 H new ATOM 0 HA THR A 12 1.479 9.760 1.919 1.00 0.00 H new ATOM 0 HB THR A 12 -0.269 8.650 -0.203 1.00 0.00 H new ATOM 0 HG1 THR A 12 1.737 8.873 -1.488 1.00 0.00 H new ATOM 0 HG21 THR A 12 0.369 10.711 -1.476 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.530 11.082 0.014 1.00 0.00 H new ATOM 0 HG23 THR A 12 1.235 11.302 -0.038 1.00 0.00 H new