USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 107 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 Set 1.1: A 28 GLN :FLIP amide:sc= 0.3 F(o=-3.7,f=2.2) USER MOD Set 1.2: A 29 SER OG : rot 68:sc= 1.94 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 HIS :FLIP no HE2:sc= -0.555 F(o=-1.2,f=-0.56) USER MOD Single : A 26 GLN :FLIP amide:sc= -0.518 F(o=-2.6!,f=-0.52) USER MOD Single : A 27 GLN :FLIP amide:sc= -1.55 F(o=-3.7,f=-1.6) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 7 N LYS A 19 -14.302 5.667 -0.574 1.00 0.00 N ATOM 8 CA LYS A 19 -13.856 4.633 -1.501 1.00 0.00 C ATOM 9 C LYS A 19 -12.338 4.647 -1.640 1.00 0.00 C ATOM 10 O LYS A 19 -11.707 3.600 -1.774 1.00 0.00 O ATOM 11 CB LYS A 19 -14.507 4.827 -2.873 1.00 0.00 C ATOM 12 CG LYS A 19 -14.261 6.203 -3.477 1.00 0.00 C ATOM 13 CD LYS A 19 -14.816 6.305 -4.890 1.00 0.00 C ATOM 14 CE LYS A 19 -16.330 6.149 -4.914 1.00 0.00 C ATOM 15 NZ LYS A 19 -16.877 6.259 -6.295 1.00 0.00 N ATOM 0 HA LYS A 19 -14.159 3.666 -1.098 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -14.128 4.067 -3.556 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -15.581 4.667 -2.782 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -14.723 6.964 -2.849 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -13.191 6.408 -3.491 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -14.543 7.269 -5.319 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -14.361 5.537 -5.516 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -16.602 5.182 -4.492 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -16.784 6.912 -4.282 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -17.911 6.147 -6.269 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -16.639 7.192 -6.689 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -16.463 5.515 -6.892 1.00 0.00 H new ATOM 29 N ALA A 20 -11.760 5.843 -1.605 1.00 0.00 N ATOM 30 CA ALA A 20 -10.316 5.999 -1.730 1.00 0.00 C ATOM 31 C ALA A 20 -9.627 5.870 -0.376 1.00 0.00 C ATOM 32 O ALA A 20 -8.406 5.994 -0.278 1.00 0.00 O ATOM 33 CB ALA A 20 -9.986 7.341 -2.366 1.00 0.00 C ATOM 0 H ALA A 20 -12.270 6.719 -1.491 1.00 0.00 H new ATOM 0 HA ALA A 20 -9.944 5.201 -2.372 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -8.905 7.446 -2.454 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -10.438 7.395 -3.357 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -10.379 8.145 -1.744 1.00 0.00 H new ATOM 39 N ALA A 21 -10.415 5.620 0.666 1.00 0.00 N ATOM 40 CA ALA A 21 -9.873 5.480 2.013 1.00 0.00 C ATOM 41 C ALA A 21 -10.425 4.240 2.710 1.00 0.00 C ATOM 42 O ALA A 21 -10.131 3.995 3.881 1.00 0.00 O ATOM 43 CB ALA A 21 -10.174 6.725 2.834 1.00 0.00 C ATOM 0 H ALA A 21 -11.427 5.511 0.604 1.00 0.00 H new ATOM 0 HA ALA A 21 -8.793 5.362 1.928 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -9.764 6.607 3.837 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -9.721 7.594 2.357 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -11.253 6.867 2.897 1.00 0.00 H new ATOM 49 N VAL A 22 -11.223 3.460 1.988 1.00 0.00 N ATOM 50 CA VAL A 22 -11.814 2.252 2.547 1.00 0.00 C ATOM 51 C VAL A 22 -11.617 1.051 1.624 1.00 0.00 C ATOM 52 O VAL A 22 -11.830 -0.093 2.026 1.00 0.00 O ATOM 53 CB VAL A 22 -13.319 2.450 2.812 1.00 0.00 C ATOM 54 CG1 VAL A 22 -14.091 2.543 1.504 1.00 0.00 C ATOM 55 CG2 VAL A 22 -13.865 1.330 3.687 1.00 0.00 C ATOM 0 H VAL A 22 -11.474 3.643 1.017 1.00 0.00 H new ATOM 0 HA VAL A 22 -11.304 2.054 3.490 1.00 0.00 H new ATOM 0 HB VAL A 22 -13.449 3.391 3.347 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -15.151 2.683 1.716 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -13.723 3.389 0.923 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -13.953 1.624 0.934 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -14.929 1.490 3.861 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -13.719 0.373 3.186 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -13.338 1.324 4.641 1.00 0.00 H new ATOM 65 N SER A 23 -11.207 1.315 0.388 1.00 0.00 N ATOM 66 CA SER A 23 -10.992 0.249 -0.585 1.00 0.00 C ATOM 67 C SER A 23 -9.679 0.442 -1.338 1.00 0.00 C ATOM 68 O SER A 23 -9.285 -0.404 -2.140 1.00 0.00 O ATOM 69 CB SER A 23 -12.157 0.195 -1.574 1.00 0.00 C ATOM 70 OG SER A 23 -13.378 -0.079 -0.909 1.00 0.00 O ATOM 0 H SER A 23 -11.017 2.254 0.037 1.00 0.00 H new ATOM 0 HA SER A 23 -10.936 -0.694 -0.042 1.00 0.00 H new ATOM 0 HB2 SER A 23 -12.233 1.145 -2.104 1.00 0.00 H new ATOM 0 HB3 SER A 23 -11.967 -0.574 -2.323 1.00 0.00 H new ATOM 0 HG SER A 23 -14.108 -0.107 -1.563 1.00 0.00 H new ATOM 76 N HIS A 24 -9.006 1.558 -1.076 1.00 0.00 N ATOM 77 CA HIS A 24 -7.737 1.855 -1.735 1.00 0.00 C ATOM 78 C HIS A 24 -6.555 1.582 -0.812 1.00 0.00 C ATOM 79 O HIS A 24 -5.406 1.833 -1.175 1.00 0.00 O ATOM 80 CB HIS A 24 -7.705 3.308 -2.208 1.00 0.00 C ATOM 81 CG HIS A 24 -8.297 3.507 -3.569 1.00 0.00 C ATOM 82 ND1 HIS A 24 -9.549 3.249 -4.027 1.00 0.00 N flip ATOM 83 CD2 HIS A 24 -7.600 4.019 -4.640 1.00 0.00 C flip ATOM 84 CE1 HIS A 24 -9.625 3.600 -5.372 1.00 0.00 C flip ATOM 85 NE2 HIS A 24 -8.429 4.058 -5.691 1.00 0.00 N flip ATOM 0 H HIS A 24 -9.316 2.270 -0.415 1.00 0.00 H new ATOM 0 HA HIS A 24 -7.653 1.197 -2.600 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -8.245 3.927 -1.492 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -6.672 3.657 -2.215 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -10.312 2.860 -3.474 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -6.567 4.334 -4.634 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -10.485 3.515 -6.020 1.00 0.00 H new ATOM 93 N TRP A 25 -6.839 1.071 0.381 1.00 0.00 N ATOM 94 CA TRP A 25 -5.790 0.762 1.348 1.00 0.00 C ATOM 95 C TRP A 25 -5.398 -0.711 1.283 1.00 0.00 C ATOM 96 O TRP A 25 -4.599 -1.186 2.087 1.00 0.00 O ATOM 97 CB TRP A 25 -6.241 1.123 2.770 1.00 0.00 C ATOM 98 CG TRP A 25 -7.549 0.508 3.178 1.00 0.00 C ATOM 99 CD1 TRP A 25 -8.257 -0.458 2.521 1.00 0.00 C ATOM 100 CD2 TRP A 25 -8.299 0.825 4.352 1.00 0.00 C ATOM 101 NE1 TRP A 25 -9.407 -0.754 3.213 1.00 0.00 N ATOM 102 CE2 TRP A 25 -9.454 0.021 4.343 1.00 0.00 C ATOM 103 CE3 TRP A 25 -8.105 1.714 5.410 1.00 0.00 C ATOM 104 CZ2 TRP A 25 -10.410 0.081 5.354 1.00 0.00 C ATOM 105 CZ3 TRP A 25 -9.053 1.774 6.412 1.00 0.00 C ATOM 106 CH2 TRP A 25 -10.192 0.962 6.379 1.00 0.00 C ATOM 0 H TRP A 25 -7.784 0.862 0.702 1.00 0.00 H new ATOM 0 HA TRP A 25 -4.916 1.362 1.092 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -5.470 0.809 3.474 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -6.322 2.207 2.849 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -7.957 -0.922 1.593 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -10.110 -1.438 2.932 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -7.229 2.344 5.444 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -11.290 -0.544 5.330 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -8.913 2.459 7.235 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -10.914 1.032 7.179 1.00 0.00 H new ATOM 117 N GLN A 26 -5.969 -1.428 0.321 1.00 0.00 N ATOM 118 CA GLN A 26 -5.682 -2.847 0.150 1.00 0.00 C ATOM 119 C GLN A 26 -4.669 -3.071 -0.967 1.00 0.00 C ATOM 120 O GLN A 26 -3.786 -3.921 -0.856 1.00 0.00 O ATOM 121 CB GLN A 26 -6.970 -3.608 -0.159 1.00 0.00 C ATOM 122 CG GLN A 26 -7.941 -3.659 1.008 1.00 0.00 C ATOM 123 CD GLN A 26 -9.384 -3.472 0.579 1.00 0.00 C ATOM 124 OE1 GLN A 26 -9.596 -2.656 -0.448 1.00 0.00 O flip ATOM 125 NE2 GLN A 26 -10.298 -4.046 1.171 1.00 0.00 N flip ATOM 0 H GLN A 26 -6.634 -1.049 -0.353 1.00 0.00 H new ATOM 0 HA GLN A 26 -5.255 -3.221 1.081 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -7.463 -3.140 -1.011 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -6.718 -4.626 -0.456 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -7.839 -4.617 1.518 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -7.677 -2.885 1.728 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -10.089 -4.664 1.955 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -11.264 -3.903 0.878 1.00 0.00 H new ATOM 134 N GLN A 27 -4.804 -2.303 -2.044 1.00 0.00 N ATOM 135 CA GLN A 27 -3.898 -2.421 -3.182 1.00 0.00 C ATOM 136 C GLN A 27 -2.605 -1.645 -2.944 1.00 0.00 C ATOM 137 O GLN A 27 -1.881 -1.325 -3.888 1.00 0.00 O ATOM 138 CB GLN A 27 -4.581 -1.947 -4.475 1.00 0.00 C ATOM 139 CG GLN A 27 -5.194 -0.553 -4.400 1.00 0.00 C ATOM 140 CD GLN A 27 -4.159 0.555 -4.446 1.00 0.00 C ATOM 141 OE1 GLN A 27 -3.714 1.000 -3.278 1.00 0.00 O flip ATOM 142 NE2 GLN A 27 -3.771 1.011 -5.521 1.00 0.00 N flip ATOM 0 H GLN A 27 -5.530 -1.594 -2.153 1.00 0.00 H new ATOM 0 HA GLN A 27 -3.642 -3.475 -3.293 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -3.850 -1.964 -5.283 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -5.363 -2.659 -4.738 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -5.892 -0.425 -5.227 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -5.771 -0.465 -3.479 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -4.140 0.639 -6.396 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -3.080 1.761 -5.537 1.00 0.00 H new ATOM 151 N GLN A 28 -2.317 -1.353 -1.678 1.00 0.00 N ATOM 152 CA GLN A 28 -1.104 -0.624 -1.321 1.00 0.00 C ATOM 153 C GLN A 28 -0.519 -1.134 -0.007 1.00 0.00 C ATOM 154 O GLN A 28 0.603 -0.783 0.359 1.00 0.00 O ATOM 155 CB GLN A 28 -1.387 0.880 -1.233 1.00 0.00 C ATOM 156 CG GLN A 28 -2.598 1.237 -0.386 1.00 0.00 C ATOM 157 CD GLN A 28 -2.251 1.459 1.072 1.00 0.00 C ATOM 158 OE1 GLN A 28 -2.351 0.405 1.871 1.00 0.00 O flip ATOM 159 NE2 GLN A 28 -1.906 2.568 1.479 1.00 0.00 N flip ATOM 0 H GLN A 28 -2.905 -1.609 -0.885 1.00 0.00 H new ATOM 0 HA GLN A 28 -0.367 -0.796 -2.106 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -0.510 1.380 -0.822 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -1.534 1.270 -2.240 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -3.062 2.139 -0.786 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -3.336 0.439 -0.461 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -1.842 3.352 0.830 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -1.684 2.703 2.465 1.00 0.00 H new ATOM 168 N SER A 29 -1.281 -1.966 0.700 1.00 0.00 N ATOM 169 CA SER A 29 -0.822 -2.529 1.968 1.00 0.00 C ATOM 170 C SER A 29 -0.030 -3.814 1.745 1.00 0.00 C ATOM 171 O SER A 29 0.676 -4.279 2.640 1.00 0.00 O ATOM 172 CB SER A 29 -2.006 -2.809 2.895 1.00 0.00 C ATOM 173 OG SER A 29 -2.473 -1.618 3.505 1.00 0.00 O ATOM 0 H SER A 29 -2.215 -2.264 0.418 1.00 0.00 H new ATOM 0 HA SER A 29 -0.168 -1.794 2.437 1.00 0.00 H new ATOM 0 HB2 SER A 29 -2.814 -3.271 2.328 1.00 0.00 H new ATOM 0 HB3 SER A 29 -1.708 -3.522 3.664 1.00 0.00 H new ATOM 0 HG SER A 29 -2.877 -1.039 2.825 1.00 0.00 H new ATOM 179 N TYR A 30 -0.149 -4.385 0.549 1.00 0.00 N ATOM 180 CA TYR A 30 0.558 -5.618 0.220 1.00 0.00 C ATOM 181 C TYR A 30 1.858 -5.325 -0.523 1.00 0.00 C ATOM 182 O TYR A 30 2.678 -6.218 -0.738 1.00 0.00 O ATOM 183 CB TYR A 30 -0.332 -6.540 -0.619 1.00 0.00 C ATOM 184 CG TYR A 30 -0.419 -6.150 -2.079 1.00 0.00 C ATOM 185 CD1 TYR A 30 -1.194 -5.073 -2.489 1.00 0.00 C ATOM 186 CD2 TYR A 30 0.278 -6.863 -3.048 1.00 0.00 C ATOM 187 CE1 TYR A 30 -1.273 -4.717 -3.822 1.00 0.00 C ATOM 188 CE2 TYR A 30 0.204 -6.513 -4.382 1.00 0.00 C ATOM 189 CZ TYR A 30 -0.573 -5.441 -4.765 1.00 0.00 C ATOM 190 OH TYR A 30 -0.648 -5.090 -6.093 1.00 0.00 O ATOM 0 H TYR A 30 -0.727 -4.014 -0.206 1.00 0.00 H new ATOM 0 HA TYR A 30 0.805 -6.121 1.155 1.00 0.00 H new ATOM 0 HB2 TYR A 30 0.049 -7.559 -0.548 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -1.336 -6.544 -0.194 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -1.744 -4.504 -1.754 1.00 0.00 H new ATOM 0 HD2 TYR A 30 0.887 -7.704 -2.753 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -1.880 -3.876 -4.124 1.00 0.00 H new ATOM 0 HE2 TYR A 30 0.753 -7.077 -5.122 1.00 0.00 H new ATOM 0 HH TYR A 30 -0.095 -5.700 -6.624 1.00 0.00 H new ATOM 200 N LEU A 31 2.038 -4.069 -0.914 1.00 0.00 N ATOM 201 CA LEU A 31 3.238 -3.655 -1.635 1.00 0.00 C ATOM 202 C LEU A 31 4.319 -3.184 -0.669 1.00 0.00 C ATOM 203 O LEU A 31 5.399 -2.765 -1.088 1.00 0.00 O ATOM 204 CB LEU A 31 2.904 -2.540 -2.629 1.00 0.00 C ATOM 205 CG LEU A 31 1.998 -2.954 -3.790 1.00 0.00 C ATOM 206 CD1 LEU A 31 1.545 -1.731 -4.572 1.00 0.00 C ATOM 207 CD2 LEU A 31 2.717 -3.933 -4.706 1.00 0.00 C ATOM 0 H LEU A 31 1.369 -3.318 -0.744 1.00 0.00 H new ATOM 0 HA LEU A 31 3.617 -4.518 -2.182 1.00 0.00 H new ATOM 0 HB2 LEU A 31 2.425 -1.724 -2.088 1.00 0.00 H new ATOM 0 HB3 LEU A 31 3.835 -2.148 -3.038 1.00 0.00 H new ATOM 0 HG LEU A 31 1.118 -3.449 -3.380 1.00 0.00 H new ATOM 0 HD11 LEU A 31 0.901 -2.043 -5.394 1.00 0.00 H new ATOM 0 HD12 LEU A 31 0.993 -1.062 -3.913 1.00 0.00 H new ATOM 0 HD13 LEU A 31 2.416 -1.211 -4.970 1.00 0.00 H new ATOM 0 HD21 LEU A 31 2.057 -4.216 -5.526 1.00 0.00 H new ATOM 0 HD22 LEU A 31 3.614 -3.463 -5.108 1.00 0.00 H new ATOM 0 HD23 LEU A 31 2.996 -4.822 -4.141 1.00 0.00 H new ATOM 219 N ASP A 32 4.023 -3.256 0.624 1.00 0.00 N ATOM 220 CA ASP A 32 4.971 -2.838 1.651 1.00 0.00 C ATOM 221 C ASP A 32 5.207 -3.965 2.652 1.00 0.00 C ATOM 222 O ASP A 32 5.537 -3.723 3.814 1.00 0.00 O ATOM 223 CB ASP A 32 4.456 -1.589 2.371 1.00 0.00 C ATOM 224 CG ASP A 32 5.511 -0.950 3.251 1.00 0.00 C ATOM 225 OD1 ASP A 32 6.417 -0.285 2.705 1.00 0.00 O ATOM 226 OD2 ASP A 32 5.432 -1.112 4.488 1.00 0.00 O ATOM 0 H ASP A 32 3.134 -3.600 0.986 1.00 0.00 H new ATOM 0 HA ASP A 32 5.919 -2.599 1.169 1.00 0.00 H new ATOM 0 HB2 ASP A 32 4.115 -0.863 1.633 1.00 0.00 H new ATOM 0 HB3 ASP A 32 3.592 -1.855 2.980 1.00 0.00 H new