USER MOD reduce.3.24.130724 H: found=0, std=0, add=59, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 114 hydrogens (62 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 NoAdj-H: A 7 DAB H2 : A 7 DAB N : A 6 SER C :(H bumps) USER MOD NoAdj-H: A 7 DAB H : A 7 DAB N : A 6 SER C :(H bumps) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N 4N3 A 1 3.546 2.237 -0.508 1.00 65.35 N HETATM 2 CA 4N3 A 1 4.325 3.347 0.027 1.00 55.33 C HETATM 3 CB 4N3 A 1 3.471 4.239 0.947 1.00 14.01 C HETATM 4 CG1 4N3 A 1 4.328 5.319 1.589 1.00 2.53 C HETATM 5 CG2 4N3 A 1 2.775 3.399 2.008 1.00 73.04 C HETATM 6 C 4N3 A 1 4.907 4.201 -1.093 1.00 14.32 C HETATM 7 O 4N3 A 1 4.639 5.358 -1.296 1.00 53.23 O HETATM 8 CO1 4N3 A 1 3.629 1.014 0.007 1.00 63.15 C HETATM 9 O2 4N3 A 1 4.345 0.741 0.970 1.00 33.24 O HETATM 10 CD 4N3 A 1 2.770 -0.072 -0.668 1.00 24.43 C HETATM 11 CE 4N3 A 1 1.447 -0.234 0.104 1.00 45.30 C HETATM 12 CF 4N3 A 1 0.398 -0.898 -0.808 1.00 45.32 C HETATM 13 CH 4N3 A 1 -1.000 -0.729 -0.187 1.00 14.01 C HETATM 14 CI 4N3 A 1 -1.545 0.673 -0.519 1.00 44.33 C HETATM 15 CJ 4N3 A 1 -2.937 0.845 0.115 1.00 13.02 C HETATM 16 CK 4N3 A 1 -3.669 2.018 -0.563 1.00 54.03 C HETATM 41 N 4FO A 2 5.800 3.585 -1.916 1.00 13.42 N HETATM 42 CA 4FO A 2 6.547 4.268 -2.983 1.00 71.41 C HETATM 43 C 4FO A 2 5.620 4.690 -4.117 1.00 44.03 C HETATM 44 O 4FO A 2 4.440 4.946 -3.884 1.00 71.13 O HETATM 45 CB 4FO A 2 7.309 5.496 -2.423 1.00 4.35 C HETATM 46 CG 4FO A 2 8.609 5.947 -3.137 1.00 53.31 C HETATM 47 NZ 4FO A 2 9.174 7.238 -2.573 1.00 73.51 N ATOM 57 N GLY A 3 6.147 4.754 -5.337 1.00 23.45 N ATOM 58 CA GLY A 3 5.335 5.137 -6.476 1.00 42.15 C ATOM 59 C GLY A 3 6.119 5.924 -7.508 1.00 71.33 C ATOM 60 O GLY A 3 5.668 6.969 -7.976 1.00 12.44 O ATOM 0 H GLY A 3 7.122 4.547 -5.556 1.00 23.45 H new ATOM 0 HA2 GLY A 3 4.923 4.242 -6.942 1.00 42.15 H new ATOM 0 HA3 GLY A 3 4.491 5.735 -6.132 1.00 42.15 H new ATOM 64 N SER A 4 7.297 5.421 -7.864 1.00 1.23 N ATOM 65 CA SER A 4 8.148 6.087 -8.843 1.00 1.12 C ATOM 66 C SER A 4 7.442 6.197 -10.191 1.00 11.53 C ATOM 67 O SER A 4 6.408 5.569 -10.415 1.00 33.41 O ATOM 68 CB SER A 4 9.466 5.327 -9.005 1.00 72.03 C ATOM 69 OG SER A 4 10.515 6.200 -9.385 1.00 50.52 O ATOM 0 H SER A 4 7.684 4.555 -7.489 1.00 1.23 H new ATOM 0 HA SER A 4 8.359 7.093 -8.480 1.00 1.12 H new ATOM 0 HB2 SER A 4 9.722 4.833 -8.068 1.00 72.03 H new ATOM 0 HB3 SER A 4 9.349 4.546 -9.756 1.00 72.03 H new ATOM 0 HG SER A 4 11.347 5.690 -9.480 1.00 50.52 H new ATOM 75 N TRP A 5 8.008 7.001 -11.084 1.00 22.23 N ATOM 76 CA TRP A 5 7.433 7.194 -12.410 1.00 45.42 C ATOM 77 C TRP A 5 7.980 6.167 -13.396 1.00 1.34 C ATOM 78 O TRP A 5 7.276 5.239 -13.793 1.00 41.35 O ATOM 79 CB TRP A 5 7.726 8.609 -12.914 1.00 22.31 C ATOM 80 CG TRP A 5 7.511 8.771 -14.388 1.00 72.32 C ATOM 81 CD1 TRP A 5 6.410 8.391 -15.102 1.00 43.13 C ATOM 82 CD2 TRP A 5 8.420 9.353 -15.328 1.00 63.12 C ATOM 83 NE1 TRP A 5 6.581 8.702 -16.430 1.00 11.42 N ATOM 84 CE2 TRP A 5 7.805 9.294 -16.594 1.00 64.02 C ATOM 85 CE3 TRP A 5 9.693 9.920 -15.224 1.00 2.14 C ATOM 86 CZ2 TRP A 5 8.422 9.780 -17.744 1.00 71.32 C ATOM 87 CZ3 TRP A 5 10.304 10.401 -16.366 1.00 12.40 C ATOM 88 CH2 TRP A 5 9.668 10.330 -17.613 1.00 20.44 C ATOM 0 H TRP A 5 8.864 7.529 -10.914 1.00 22.23 H new ATOM 0 HA TRP A 5 6.354 7.058 -12.334 1.00 45.42 H new ATOM 0 HB2 TRP A 5 7.089 9.316 -12.381 1.00 22.31 H new ATOM 0 HB3 TRP A 5 8.758 8.866 -12.674 1.00 22.31 H new ATOM 0 HD1 TRP A 5 5.534 7.916 -14.685 1.00 43.13 H new ATOM 0 HE1 TRP A 5 5.906 8.521 -17.173 1.00 11.42 H new ATOM 0 HE3 TRP A 5 10.191 9.981 -14.267 1.00 2.14 H new ATOM 0 HZ2 TRP A 5 7.934 9.725 -18.706 1.00 71.32 H new ATOM 0 HZ3 TRP A 5 11.289 10.839 -16.297 1.00 12.40 H new ATOM 0 HH2 TRP A 5 10.171 10.717 -18.487 1.00 20.44 H new ATOM 99 N SER A 6 9.239 6.339 -13.785 1.00 42.24 N ATOM 100 CA SER A 6 9.879 5.428 -14.728 1.00 12.35 C ATOM 101 C SER A 6 10.111 4.062 -14.090 1.00 30.13 C ATOM 102 O SER A 6 10.228 3.856 -12.908 1.00 61.25 O ATOM 103 CB SER A 6 11.208 6.011 -15.210 1.00 65.02 C ATOM 104 OG SER A 6 12.152 6.072 -14.155 1.00 32.35 O ATOM 0 H SER A 6 9.836 7.100 -13.462 1.00 42.24 H new ATOM 0 HA SER A 6 9.214 5.302 -15.583 1.00 12.35 H new ATOM 0 HB2 SER A 6 11.604 5.400 -16.021 1.00 65.02 H new ATOM 0 HB3 SER A 6 11.045 7.010 -15.614 1.00 65.02 H new ATOM 0 HG SER A 6 12.993 6.447 -14.490 1.00 32.35 H new HETATM 110 N DAB A 7 10.188 3.006 -14.946 1.00 22.33 N HETATM 111 CA DAB A 7 10.511 1.631 -14.535 1.00 44.01 C HETATM 112 C DAB A 7 9.404 1.043 -13.668 1.00 43.01 C HETATM 113 O DAB A 7 8.397 1.629 -13.361 1.00 22.53 O HETATM 114 CB DAB A 7 11.868 1.585 -13.784 1.00 15.21 C HETATM 115 CG DAB A 7 13.099 2.256 -14.443 1.00 42.43 C HETATM 116 ND DAB A 7 14.404 1.895 -13.758 1.00 52.41 N HETATM 0 HG3 DAB A 7 13.150 1.960 -15.491 1.00 42.43 H new HETATM 0 HG2 DAB A 7 12.971 3.338 -14.423 1.00 42.43 H new HETATM 0 HD2 DAB A 7 15.284 2.277 -14.104 1.00 52.41 H new HETATM 0 HD1 DAB A 7 14.401 1.270 -12.952 1.00 52.41 H new HETATM 0 HB3 DAB A 7 11.722 2.046 -12.807 1.00 15.21 H new HETATM 0 HB2 DAB A 7 12.115 0.538 -13.609 1.00 15.21 H new HETATM 0 HA DAB A 7 10.594 1.025 -15.437 1.00 44.01 H new HETATM 126 N 4FO A 8 9.575 -0.234 -13.227 1.00 62.15 N HETATM 127 CA 4FO A 8 8.561 -0.994 -12.482 1.00 15.23 C HETATM 128 C 4FO A 8 8.251 -0.330 -11.145 1.00 51.21 C HETATM 129 O 4FO A 8 8.810 0.723 -10.837 1.00 23.34 O HETATM 130 CB 4FO A 8 7.265 -1.152 -13.319 1.00 51.54 C HETATM 131 CG 4FO A 8 7.374 -1.765 -14.739 1.00 1.33 C HETATM 132 NZ 4FO A 8 7.785 -3.225 -14.719 1.00 64.02 N ATOM 142 N PHE A 9 7.376 -0.942 -10.355 1.00 35.14 N ATOM 143 CA PHE A 9 7.013 -0.400 -9.050 1.00 42.44 C ATOM 144 C PHE A 9 8.137 -0.614 -8.041 1.00 43.50 C ATOM 145 O PHE A 9 8.752 -1.679 -7.998 1.00 50.43 O ATOM 146 CB PHE A 9 5.726 -1.052 -8.543 1.00 33.12 C ATOM 147 CG PHE A 9 4.632 -1.100 -9.571 1.00 63.55 C ATOM 148 CD1 PHE A 9 4.331 0.016 -10.334 1.00 54.41 C ATOM 149 CD2 PHE A 9 3.907 -2.263 -9.776 1.00 55.22 C ATOM 150 CE1 PHE A 9 3.324 -0.025 -11.281 1.00 25.43 C ATOM 151 CE2 PHE A 9 2.899 -2.311 -10.722 1.00 4.32 C ATOM 152 CZ PHE A 9 2.609 -1.191 -11.476 1.00 12.43 C ATOM 0 H PHE A 9 6.905 -1.814 -10.595 1.00 35.14 H new ATOM 0 HA PHE A 9 6.849 0.672 -9.162 1.00 42.44 H new ATOM 0 HB2 PHE A 9 5.948 -2.067 -8.213 1.00 33.12 H new ATOM 0 HB3 PHE A 9 5.370 -0.504 -7.671 1.00 33.12 H new ATOM 0 HD1 PHE A 9 4.889 0.929 -10.188 1.00 54.41 H new ATOM 0 HD2 PHE A 9 4.132 -3.142 -9.190 1.00 55.22 H new ATOM 0 HE1 PHE A 9 3.097 0.853 -11.867 1.00 25.43 H new ATOM 0 HE2 PHE A 9 2.340 -3.223 -10.871 1.00 4.32 H new ATOM 0 HZ PHE A 9 1.824 -1.227 -12.217 1.00 12.43 H new ATOM 162 N GLU A 10 8.400 0.408 -7.231 1.00 72.52 N ATOM 163 CA GLU A 10 9.451 0.332 -6.223 1.00 73.42 C ATOM 164 C GLU A 10 8.891 0.612 -4.831 1.00 60.05 C ATOM 165 O GLU A 10 9.606 1.079 -3.945 1.00 23.21 O ATOM 166 CB GLU A 10 10.569 1.325 -6.545 1.00 22.03 C ATOM 167 CG GLU A 10 11.897 0.978 -5.893 1.00 1.54 C ATOM 168 CD GLU A 10 12.664 -0.082 -6.659 1.00 1.15 C ATOM 169 OE1 GLU A 10 12.020 -1.000 -7.208 1.00 3.11 O ATOM 170 OE2 GLU A 10 13.909 0.007 -6.708 1.00 51.14 O ATOM 0 H GLU A 10 7.900 1.297 -7.254 1.00 72.52 H new ATOM 0 HA GLU A 10 9.859 -0.679 -6.235 1.00 73.42 H new ATOM 0 HB2 GLU A 10 10.705 1.369 -7.626 1.00 22.03 H new ATOM 0 HB3 GLU A 10 10.264 2.320 -6.222 1.00 22.03 H new ATOM 0 HG2 GLU A 10 12.506 1.878 -5.817 1.00 1.54 H new ATOM 0 HG3 GLU A 10 11.718 0.628 -4.876 1.00 1.54 H new ATOM 177 N VAL A 11 7.606 0.324 -4.648 1.00 4.14 N ATOM 178 CA VAL A 11 6.950 0.544 -3.365 1.00 14.23 C ATOM 179 C VAL A 11 7.556 -0.337 -2.279 1.00 34.54 C ATOM 180 O VAL A 11 7.502 -0.106 -1.099 1.00 71.43 O ATOM 181 CB VAL A 11 5.437 0.265 -3.453 1.00 25.20 C ATOM 182 CG1 VAL A 11 4.746 1.328 -4.293 1.00 62.44 C ATOM 183 CG2 VAL A 11 5.185 -1.124 -4.021 1.00 51.50 C ATOM 0 H VAL A 11 6.999 -0.062 -5.372 1.00 4.14 H new ATOM 0 HA VAL A 11 7.104 1.592 -3.106 1.00 14.23 H new ATOM 0 HB VAL A 11 5.018 0.303 -2.447 1.00 25.20 H new ATOM 0 HG11 VAL A 11 3.678 1.114 -4.344 1.00 62.44 H new ATOM 0 HG12 VAL A 11 4.899 2.307 -3.839 1.00 62.44 H new ATOM 0 HG13 VAL A 11 5.165 1.326 -5.299 1.00 62.44 H new ATOM 0 HG21 VAL A 11 4.112 -1.305 -4.076 1.00 51.50 H new ATOM 0 HG22 VAL A 11 5.617 -1.193 -5.020 1.00 51.50 H new ATOM 0 HG23 VAL A 11 5.646 -1.871 -3.374 1.00 51.50 H new HETATM 193 N 28J A 12 8.197 -1.459 -2.705 1.00 24.12 N HETATM 194 CA 28J A 12 8.744 -2.478 -1.799 1.00 73.25 C HETATM 195 CB 28J A 12 9.396 -3.632 -2.597 1.00 12.44 C HETATM 196 CG2 28J A 12 8.334 -4.442 -3.360 1.00 65.23 C HETATM 197 CG1 28J A 12 10.493 -3.088 -3.537 1.00 33.44 C HETATM 198 CD1 28J A 12 11.368 -4.179 -4.169 1.00 51.31 C HETATM 199 C 28J A 12 7.695 -2.962 -0.798 1.00 14.31 C HETATM 200 O 28J A 12 8.007 -3.375 0.318 1.00 2.34 O ATOM 212 N ALA A 13 6.436 -2.900 -1.220 1.00 70.12 N ATOM 213 CA ALA A 13 5.326 -3.326 -0.377 1.00 74.14 C ATOM 214 C ALA A 13 5.263 -2.504 0.905 1.00 4.14 C ATOM 215 O ALA A 13 4.194 -2.329 1.490 1.00 13.14 O ATOM 216 CB ALA A 13 5.448 -4.807 -0.052 1.00 21.31 C ATOM 0 H ALA A 13 6.160 -2.559 -2.141 1.00 70.12 H new ATOM 0 HA ALA A 13 4.400 -3.162 -0.928 1.00 74.14 H new ATOM 0 HB1 ALA A 13 4.612 -5.111 0.578 1.00 21.31 H new ATOM 0 HB2 ALA A 13 5.435 -5.385 -0.976 1.00 21.31 H new ATOM 0 HB3 ALA A 13 6.385 -4.988 0.475 1.00 21.31 H new TER 222 ALA A 13