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= -0.218 USER MOD Single : A 6 SER OG : rot 180:sc= -0.0448 USER MOD ----------------------------------------------------------------- HETATM 1 N 4N3 A 1 3.158 3.534 -0.430 1.00 32.03 N HETATM 2 CA 4N3 A 1 3.265 4.948 -0.093 1.00 43.32 C HETATM 3 CB 4N3 A 1 1.937 5.687 -0.340 1.00 34.30 C HETATM 4 CG1 4N3 A 1 0.906 5.296 0.709 1.00 11.20 C HETATM 5 CG2 4N3 A 1 1.419 5.399 -1.741 1.00 74.52 C HETATM 6 C 4N3 A 1 4.367 5.624 -0.900 1.00 60.12 C HETATM 7 O 4N3 A 1 4.438 6.805 -1.128 1.00 23.23 O HETATM 8 CO1 4N3 A 1 3.506 2.583 0.431 1.00 34.15 C HETATM 9 O2 4N3 A 1 4.062 2.822 1.503 1.00 33.45 O HETATM 10 CD 4N3 A 1 3.174 1.135 0.023 1.00 13.34 C HETATM 11 CE 4N3 A 1 1.675 0.868 0.253 1.00 74.31 C HETATM 12 CF 4N3 A 1 1.372 -0.620 -0.008 1.00 65.31 C HETATM 13 CH 4N3 A 1 -0.146 -0.858 0.082 1.00 53.34 C HETATM 14 CI 4N3 A 1 -0.469 -2.295 -0.370 1.00 54.52 C HETATM 15 CJ 4N3 A 1 -1.983 -2.544 -0.239 1.00 14.23 C HETATM 16 CK 4N3 A 1 -2.702 -2.016 -1.495 1.00 24.41 C HETATM 41 N 4FO A 2 5.338 4.806 -1.393 1.00 2.23 N HETATM 42 CA 4FO A 2 6.536 5.280 -2.102 1.00 62.01 C HETATM 43 C 4FO A 2 6.168 5.906 -3.442 1.00 3.50 C HETATM 44 O 4FO A 2 5.013 6.274 -3.653 1.00 22.32 O HETATM 45 CB 4FO A 2 7.327 6.291 -1.232 1.00 43.21 C HETATM 46 CG 4FO A 2 7.683 5.893 0.223 1.00 71.31 C HETATM 47 NZ 4FO A 2 8.879 6.652 0.766 1.00 51.21 N ATOM 57 N GLY A 3 7.139 6.019 -4.344 1.00 1.34 N ATOM 58 CA GLY A 3 6.875 6.595 -5.650 1.00 24.44 C ATOM 59 C GLY A 3 8.127 6.709 -6.496 1.00 64.34 C ATOM 60 O GLY A 3 9.138 7.252 -6.052 1.00 24.14 O ATOM 0 H GLY A 3 8.103 5.722 -4.194 1.00 1.34 H new ATOM 0 HA2 GLY A 3 6.141 5.981 -6.173 1.00 24.44 H new ATOM 0 HA3 GLY A 3 6.433 7.584 -5.525 1.00 24.44 H new ATOM 64 N SER A 4 8.061 6.194 -7.720 1.00 63.20 N ATOM 65 CA SER A 4 9.200 6.235 -8.629 1.00 44.45 C ATOM 66 C SER A 4 8.844 6.981 -9.912 1.00 64.22 C ATOM 67 O SER A 4 7.730 7.481 -10.063 1.00 72.12 O ATOM 68 CB SER A 4 9.666 4.817 -8.963 1.00 32.31 C ATOM 69 OG SER A 4 8.563 3.938 -9.103 1.00 61.11 O ATOM 0 H SER A 4 7.231 5.744 -8.105 1.00 63.20 H new ATOM 0 HA SER A 4 10.011 6.768 -8.132 1.00 44.45 H new ATOM 0 HB2 SER A 4 10.245 4.829 -9.886 1.00 32.31 H new ATOM 0 HB3 SER A 4 10.327 4.453 -8.177 1.00 32.31 H new ATOM 0 HG SER A 4 8.887 3.038 -9.318 1.00 61.11 H new ATOM 75 N TRP A 5 9.799 7.050 -10.832 1.00 43.35 N ATOM 76 CA TRP A 5 9.588 7.735 -12.103 1.00 74.51 C ATOM 77 C TRP A 5 8.965 6.795 -13.130 1.00 15.41 C ATOM 78 O TRP A 5 7.788 6.923 -13.467 1.00 74.43 O ATOM 79 CB TRP A 5 10.911 8.286 -12.635 1.00 42.34 C ATOM 80 CG TRP A 5 10.860 8.654 -14.088 1.00 25.54 C ATOM 81 CD1 TRP A 5 9.910 9.413 -14.708 1.00 44.41 C ATOM 82 CD2 TRP A 5 11.799 8.275 -15.100 1.00 72.15 C ATOM 83 NE1 TRP A 5 10.202 9.530 -16.046 1.00 33.11 N ATOM 84 CE2 TRP A 5 11.356 8.841 -16.312 1.00 14.33 C ATOM 85 CE3 TRP A 5 12.971 7.514 -15.102 1.00 3.50 C ATOM 86 CZ2 TRP A 5 12.044 8.669 -17.510 1.00 32.34 C ATOM 87 CZ3 TRP A 5 13.653 7.344 -16.292 1.00 20.12 C ATOM 88 CH2 TRP A 5 13.189 7.919 -17.482 1.00 14.41 C ATOM 0 H TRP A 5 10.727 6.640 -10.722 1.00 43.35 H new ATOM 0 HA TRP A 5 8.901 8.563 -11.931 1.00 74.51 H new ATOM 0 HB2 TRP A 5 11.190 9.165 -12.054 1.00 42.34 H new ATOM 0 HB3 TRP A 5 11.693 7.542 -12.483 1.00 42.34 H new ATOM 0 HD1 TRP A 5 9.055 9.856 -14.219 1.00 44.41 H new ATOM 0 HE1 TRP A 5 9.649 10.046 -16.730 1.00 33.11 H new ATOM 0 HE3 TRP A 5 13.337 7.067 -14.190 1.00 3.50 H new ATOM 0 HZ2 TRP A 5 11.687 9.111 -18.428 1.00 32.34 H new ATOM 0 HZ3 TRP A 5 14.560 6.757 -16.305 1.00 20.12 H new ATOM 0 HH2 TRP A 5 13.745 7.768 -18.395 1.00 14.41 H new ATOM 99 N SER A 6 9.761 5.853 -13.623 1.00 71.53 N ATOM 100 CA SER A 6 9.287 4.894 -14.615 1.00 24.11 C ATOM 101 C SER A 6 8.048 4.160 -14.112 1.00 70.23 C ATOM 102 O SER A 6 7.527 4.327 -13.039 1.00 10.31 O ATOM 103 CB SER A 6 10.390 3.887 -14.949 1.00 51.10 C ATOM 104 OG SER A 6 10.124 3.228 -16.175 1.00 21.11 O ATOM 0 H SER A 6 10.737 5.733 -13.352 1.00 71.53 H new ATOM 0 HA SER A 6 9.021 5.444 -15.518 1.00 24.11 H new ATOM 0 HB2 SER A 6 11.350 4.400 -15.009 1.00 51.10 H new ATOM 0 HB3 SER A 6 10.471 3.153 -14.148 1.00 51.10 H new ATOM 0 HG SER A 6 10.844 2.591 -16.367 1.00 21.11 H new HETATM 110 N DAB A 7 7.505 3.247 -14.964 1.00 61.41 N HETATM 111 CA DAB A 7 6.378 2.366 -14.623 1.00 14.22 C HETATM 112 C DAB A 7 6.763 1.381 -13.526 1.00 4.25 C HETATM 113 O DAB A 7 5.976 0.720 -12.897 1.00 63.34 O HETATM 114 CB DAB A 7 5.873 1.607 -15.877 1.00 71.24 C HETATM 115 CG DAB A 7 6.696 0.397 -16.388 1.00 32.41 C HETATM 116 ND DAB A 7 7.896 0.809 -17.219 1.00 50.24 N HETATM 0 HG3 DAB A 7 7.035 -0.191 -15.535 1.00 32.41 H new HETATM 0 HG2 DAB A 7 6.051 -0.249 -16.985 1.00 32.41 H new HETATM 0 HD2 DAB A 7 8.514 0.098 -17.610 1.00 50.24 H new HETATM 0 HD1 DAB A 7 8.085 1.797 -17.387 1.00 50.24 H new HETATM 0 HB3 DAB A 7 4.862 1.256 -15.668 1.00 71.24 H new HETATM 0 HB2 DAB A 7 5.799 2.326 -16.693 1.00 71.24 H new HETATM 0 HA DAB A 7 5.569 2.993 -14.249 1.00 14.22 H new HETATM 126 N 4FO A 8 8.091 1.244 -13.256 1.00 31.24 N HETATM 127 CA 4FO A 8 8.645 0.259 -12.314 1.00 43.31 C HETATM 128 C 4FO A 8 8.025 0.414 -10.930 1.00 60.25 C HETATM 129 O 4FO A 8 7.237 1.334 -10.708 1.00 64.25 O HETATM 130 CB 4FO A 8 8.437 -1.184 -12.841 1.00 60.42 C HETATM 131 CG 4FO A 8 9.332 -1.681 -14.005 1.00 21.31 C HETATM 132 NZ 4FO A 8 9.458 -0.667 -15.126 1.00 10.52 N ATOM 142 N PHE A 9 8.382 -0.471 -10.006 1.00 24.13 N ATOM 143 CA PHE A 9 7.857 -0.411 -8.647 1.00 21.13 C ATOM 144 C PHE A 9 8.927 0.070 -7.671 1.00 20.22 C ATOM 145 O PHE A 9 10.088 -0.328 -7.762 1.00 32.14 O ATOM 146 CB PHE A 9 7.339 -1.785 -8.216 1.00 52.15 C ATOM 147 CG PHE A 9 6.508 -2.468 -9.265 1.00 45.24 C ATOM 148 CD1 PHE A 9 5.547 -1.764 -9.973 1.00 60.41 C ATOM 149 CD2 PHE A 9 6.690 -3.813 -9.544 1.00 52.23 C ATOM 150 CE1 PHE A 9 4.781 -2.391 -10.938 1.00 42.42 C ATOM 151 CE2 PHE A 9 5.927 -4.444 -10.509 1.00 22.43 C ATOM 152 CZ PHE A 9 4.972 -3.732 -11.207 1.00 44.12 C ATOM 0 H PHE A 9 9.033 -1.238 -10.173 1.00 24.13 H new ATOM 0 HA PHE A 9 7.032 0.301 -8.635 1.00 21.13 H new ATOM 0 HB2 PHE A 9 8.187 -2.422 -7.964 1.00 52.15 H new ATOM 0 HB3 PHE A 9 6.745 -1.672 -7.309 1.00 52.15 H new ATOM 0 HD1 PHE A 9 5.395 -0.714 -9.769 1.00 60.41 H new ATOM 0 HD2 PHE A 9 7.436 -4.375 -9.002 1.00 52.23 H new ATOM 0 HE1 PHE A 9 4.033 -1.832 -11.481 1.00 42.42 H new ATOM 0 HE2 PHE A 9 6.078 -5.493 -10.717 1.00 22.43 H new ATOM 0 HZ PHE A 9 4.376 -4.223 -11.962 1.00 44.12 H new ATOM 162 N GLU A 10 8.526 0.929 -6.739 1.00 23.34 N ATOM 163 CA GLU A 10 9.451 1.465 -5.747 1.00 30.02 C ATOM 164 C GLU A 10 8.978 1.144 -4.332 1.00 14.10 C ATOM 165 O GLU A 10 9.785 0.903 -3.435 1.00 3.23 O ATOM 166 CB GLU A 10 9.595 2.979 -5.917 1.00 71.32 C ATOM 167 CG GLU A 10 11.006 3.487 -5.673 1.00 52.22 C ATOM 168 CD GLU A 10 11.321 3.649 -4.199 1.00 13.22 C ATOM 169 OE1 GLU A 10 10.641 4.457 -3.532 1.00 23.14 O ATOM 170 OE2 GLU A 10 12.247 2.967 -3.712 1.00 42.43 O ATOM 0 H GLU A 10 7.568 1.268 -6.650 1.00 23.34 H new ATOM 0 HA GLU A 10 10.422 0.995 -5.902 1.00 30.02 H new ATOM 0 HB2 GLU A 10 9.288 3.254 -6.926 1.00 71.32 H new ATOM 0 HB3 GLU A 10 8.913 3.480 -5.229 1.00 71.32 H new ATOM 0 HG2 GLU A 10 11.720 2.794 -6.119 1.00 52.22 H new ATOM 0 HG3 GLU A 10 11.135 4.445 -6.176 1.00 52.22 H new ATOM 177 N VAL A 11 7.662 1.144 -4.140 1.00 62.53 N ATOM 178 CA VAL A 11 7.080 0.852 -2.836 1.00 11.13 C ATOM 179 C VAL A 11 7.630 -0.451 -2.267 1.00 1.00 C ATOM 180 O VAL A 11 7.819 -0.662 -1.098 1.00 21.50 O ATOM 181 CB VAL A 11 5.545 0.757 -2.915 1.00 14.21 C ATOM 182 CG1 VAL A 11 4.932 2.140 -3.076 1.00 74.25 C ATOM 183 CG2 VAL A 11 5.126 -0.157 -4.056 1.00 60.42 C ATOM 0 H VAL A 11 6.979 1.343 -4.871 1.00 62.53 H new ATOM 0 HA VAL A 11 7.352 1.676 -2.177 1.00 11.13 H new ATOM 0 HB VAL A 11 5.176 0.329 -1.983 1.00 14.21 H new ATOM 0 HG11 VAL A 11 3.847 2.053 -3.130 1.00 74.25 H new ATOM 0 HG12 VAL A 11 5.204 2.760 -2.222 1.00 74.25 H new ATOM 0 HG13 VAL A 11 5.305 2.599 -3.991 1.00 74.25 H new ATOM 0 HG21 VAL A 11 4.038 -0.212 -4.097 1.00 60.42 H new ATOM 0 HG22 VAL A 11 5.505 0.240 -4.998 1.00 60.42 H new ATOM 0 HG23 VAL A 11 5.534 -1.154 -3.892 1.00 60.42 H new HETATM 193 N 28J A 12 7.919 -1.426 -3.171 1.00 42.22 N HETATM 194 CA 28J A 12 8.352 -2.779 -2.799 1.00 54.13 C HETATM 195 CB 28J A 12 8.506 -3.673 -4.052 1.00 0.52 C HETATM 196 CG2 28J A 12 7.143 -3.929 -4.717 1.00 34.45 C HETATM 197 CG1 28J A 12 9.520 -3.054 -5.037 1.00 41.01 C HETATM 198 CD1 28J A 12 10.969 -3.070 -4.532 1.00 41.03 C HETATM 199 C 28J A 12 7.437 -3.390 -1.738 1.00 33.24 C HETATM 200 O 28J A 12 7.851 -4.213 -0.921 1.00 44.55 O ATOM 212 N ALA A 13 6.177 -2.968 -1.763 1.00 73.44 N ATOM 213 CA ALA A 13 5.187 -3.461 -0.814 1.00 13.34 C ATOM 214 C ALA A 13 5.587 -3.126 0.619 1.00 14.34 C ATOM 215 O ALA A 13 6.412 -3.814 1.221 1.00 44.15 O ATOM 216 CB ALA A 13 5.002 -4.962 -0.975 1.00 30.44 C ATOM 0 H ALA A 13 5.818 -2.286 -2.431 1.00 73.44 H new ATOM 0 HA ALA A 13 4.239 -2.965 -1.025 1.00 13.34 H new ATOM 0 HB1 ALA A 13 4.260 -5.316 -0.260 1.00 30.44 H new ATOM 0 HB2 ALA A 13 4.663 -5.180 -1.988 1.00 30.44 H new ATOM 0 HB3 ALA A 13 5.951 -5.467 -0.793 1.00 30.44 H new TER 222 ALA A 13