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= 0.0274 USER MOD Single : A 6 SER OG : rot 180:sc= -0.0238 USER MOD ----------------------------------------------------------------- HETATM 1 N 4N3 A 1 2.011 2.415 -1.127 1.00 0.00 N HETATM 2 CA 4N3 A 1 3.217 3.032 -0.589 1.00 23.21 C HETATM 3 CB 4N3 A 1 2.896 3.935 0.616 1.00 5.13 C HETATM 4 CG1 4N3 A 1 2.085 5.145 0.176 1.00 62.30 C HETATM 5 CG2 4N3 A 1 4.177 4.367 1.315 1.00 41.43 C HETATM 6 C 4N3 A 1 3.935 3.856 -1.651 1.00 33.10 C HETATM 7 O 4N3 A 1 3.395 4.535 -2.487 1.00 13.12 O HETATM 8 CO1 4N3 A 1 2.066 1.354 -1.926 1.00 0.00 C HETATM 9 O2 4N3 A 1 2.113 1.442 -3.153 1.00 0.00 O HETATM 10 CD 4N3 A 1 2.071 -0.023 -1.236 1.00 0.00 C HETATM 11 CE 4N3 A 1 0.850 -0.135 -0.305 1.00 34.42 C HETATM 12 CF 4N3 A 1 -0.424 -0.327 -1.149 1.00 55.34 C HETATM 13 CH 4N3 A 1 -1.556 -0.864 -0.254 1.00 55.32 C HETATM 14 CI 4N3 A 1 -2.521 -1.715 -1.101 1.00 32.42 C HETATM 15 CJ 4N3 A 1 -3.345 -2.629 -0.174 1.00 41.31 C HETATM 16 CK 4N3 A 1 -4.606 -1.880 0.296 1.00 1.13 C HETATM 41 N 4FO A 2 5.295 3.805 -1.633 1.00 3.00 N HETATM 42 CA 4FO A 2 6.164 4.610 -2.505 1.00 1.34 C HETATM 43 C 4FO A 2 6.034 4.177 -3.960 1.00 24.50 C HETATM 44 O 4FO A 2 5.081 3.483 -4.313 1.00 2.35 O HETATM 45 CB 4FO A 2 5.841 6.120 -2.360 1.00 42.33 C HETATM 46 CG 4FO A 2 6.961 7.147 -2.669 1.00 33.14 C HETATM 47 NZ 4FO A 2 6.553 8.574 -2.355 1.00 43.53 N ATOM 57 N GLY A 3 6.989 4.573 -4.796 1.00 62.44 N ATOM 58 CA GLY A 3 6.951 4.197 -6.198 1.00 33.14 C ATOM 59 C GLY A 3 7.599 5.233 -7.094 1.00 12.52 C ATOM 60 O GLY A 3 7.328 6.428 -6.969 1.00 60.25 O ATOM 0 H GLY A 3 7.788 5.147 -4.528 1.00 62.44 H new ATOM 0 HA2 GLY A 3 7.458 3.241 -6.328 1.00 33.14 H new ATOM 0 HA3 GLY A 3 5.915 4.053 -6.504 1.00 33.14 H new ATOM 64 N SER A 4 8.459 4.777 -7.999 1.00 34.33 N ATOM 65 CA SER A 4 9.152 5.674 -8.916 1.00 34.22 C ATOM 66 C SER A 4 8.342 5.877 -10.193 1.00 31.11 C ATOM 67 O SER A 4 7.199 5.432 -10.293 1.00 74.30 O ATOM 68 CB SER A 4 10.535 5.118 -9.259 1.00 21.23 C ATOM 69 OG SER A 4 11.442 6.162 -9.569 1.00 32.24 O ATOM 0 H SER A 4 8.693 3.791 -8.117 1.00 34.33 H new ATOM 0 HA SER A 4 9.268 6.639 -8.423 1.00 34.22 H new ATOM 0 HB2 SER A 4 10.916 4.539 -8.418 1.00 21.23 H new ATOM 0 HB3 SER A 4 10.457 4.437 -10.106 1.00 21.23 H new ATOM 0 HG SER A 4 12.319 5.781 -9.783 1.00 32.24 H new ATOM 75 N TRP A 5 8.943 6.552 -11.166 1.00 22.13 N ATOM 76 CA TRP A 5 8.279 6.815 -12.437 1.00 73.32 C ATOM 77 C TRP A 5 8.540 5.689 -13.431 1.00 65.42 C ATOM 78 O TRP A 5 7.652 4.888 -13.725 1.00 4.34 O ATOM 79 CB TRP A 5 8.755 8.147 -13.019 1.00 71.53 C ATOM 80 CG TRP A 5 8.422 8.313 -14.471 1.00 65.03 C ATOM 81 CD1 TRP A 5 7.207 8.115 -15.062 1.00 21.33 C ATOM 82 CD2 TRP A 5 9.318 8.710 -15.515 1.00 60.04 C ATOM 83 NE1 TRP A 5 7.293 8.364 -16.410 1.00 41.51 N ATOM 84 CE2 TRP A 5 8.577 8.732 -16.713 1.00 43.24 C ATOM 85 CE3 TRP A 5 10.673 9.051 -15.555 1.00 34.22 C ATOM 86 CZ2 TRP A 5 9.148 9.080 -17.935 1.00 0.53 C ATOM 87 CZ3 TRP A 5 11.238 9.396 -16.768 1.00 34.13 C ATOM 88 CH2 TRP A 5 10.476 9.410 -17.944 1.00 23.50 C ATOM 0 H TRP A 5 9.889 6.927 -11.099 1.00 22.13 H new ATOM 0 HA TRP A 5 7.206 6.870 -12.253 1.00 73.32 H new ATOM 0 HB2 TRP A 5 8.305 8.964 -12.455 1.00 71.53 H new ATOM 0 HB3 TRP A 5 9.834 8.227 -12.890 1.00 71.53 H new ATOM 0 HD1 TRP A 5 6.310 7.808 -14.545 1.00 21.33 H new ATOM 0 HE1 TRP A 5 6.525 8.287 -17.077 1.00 41.51 H new ATOM 0 HE3 TRP A 5 11.268 9.045 -14.654 1.00 34.22 H new ATOM 0 HZ2 TRP A 5 8.563 9.089 -18.843 1.00 0.53 H new ATOM 0 HZ3 TRP A 5 12.285 9.659 -16.810 1.00 34.13 H new ATOM 0 HH2 TRP A 5 10.946 9.687 -18.876 1.00 23.50 H new ATOM 99 N SER A 6 9.765 5.632 -13.946 1.00 55.33 N ATOM 100 CA SER A 6 10.142 4.606 -14.911 1.00 34.43 C ATOM 101 C SER A 6 10.203 3.233 -14.247 1.00 11.21 C ATOM 102 O SER A 6 10.792 2.979 -13.228 1.00 24.55 O ATOM 103 CB SER A 6 11.495 4.941 -15.541 1.00 75.54 C ATOM 104 OG SER A 6 11.821 4.019 -16.567 1.00 42.02 O ATOM 0 H SER A 6 10.513 6.285 -13.711 1.00 55.33 H new ATOM 0 HA SER A 6 9.382 4.580 -15.692 1.00 34.43 H new ATOM 0 HB2 SER A 6 11.469 5.951 -15.950 1.00 75.54 H new ATOM 0 HB3 SER A 6 12.270 4.927 -14.775 1.00 75.54 H new ATOM 0 HG SER A 6 12.689 4.255 -16.955 1.00 42.02 H new HETATM 110 N DAB A 7 9.529 2.232 -14.877 1.00 32.33 N HETATM 111 CA DAB A 7 9.555 0.824 -14.453 1.00 20.33 C HETATM 112 C DAB A 7 8.833 0.638 -13.123 1.00 62.33 C HETATM 113 O DAB A 7 8.173 1.488 -12.583 1.00 0.34 O HETATM 114 CB DAB A 7 11.014 0.306 -14.352 1.00 55.05 C HETATM 115 CG DAB A 7 11.993 0.631 -15.509 1.00 1.54 C HETATM 116 ND DAB A 7 13.436 0.725 -15.049 1.00 41.13 N HETATM 0 HG3 DAB A 7 11.910 -0.139 -16.276 1.00 1.54 H new HETATM 0 HG2 DAB A 7 11.702 1.574 -15.971 1.00 1.54 H new HETATM 0 HD2 DAB A 7 14.173 0.934 -15.722 1.00 41.13 H new HETATM 0 HD1 DAB A 7 13.669 0.579 -14.067 1.00 41.13 H new HETATM 0 HB3 DAB A 7 11.444 0.702 -13.432 1.00 55.05 H new HETATM 0 HB2 DAB A 7 10.975 -0.778 -14.245 1.00 55.05 H new HETATM 0 HA DAB A 7 9.031 0.239 -15.210 1.00 20.33 H new HETATM 126 N 4FO A 8 8.943 -0.580 -12.524 1.00 4.02 N HETATM 127 CA 4FO A 8 8.222 -0.968 -11.303 1.00 32.34 C HETATM 128 C 4FO A 8 8.512 0.001 -10.162 1.00 62.44 C HETATM 129 O 4FO A 8 9.335 0.903 -10.317 1.00 2.25 O HETATM 130 CB 4FO A 8 6.696 -1.049 -11.567 1.00 72.41 C HETATM 131 CG 4FO A 8 6.178 -2.097 -12.585 1.00 21.41 C HETATM 132 NZ 4FO A 8 4.666 -2.100 -12.710 1.00 50.44 N ATOM 142 N PHE A 9 7.851 -0.189 -9.025 1.00 51.34 N ATOM 143 CA PHE A 9 8.058 0.673 -7.868 1.00 3.52 C ATOM 144 C PHE A 9 9.408 0.392 -7.215 1.00 23.43 C ATOM 145 O PHE A 9 10.196 -0.410 -7.716 1.00 1.31 O ATOM 146 CB PHE A 9 6.935 0.474 -6.849 1.00 34.13 C ATOM 147 CG PHE A 9 5.562 0.496 -7.458 1.00 71.31 C ATOM 148 CD1 PHE A 9 5.210 1.477 -8.371 1.00 3.11 C ATOM 149 CD2 PHE A 9 4.623 -0.465 -7.119 1.00 25.53 C ATOM 150 CE1 PHE A 9 3.948 1.500 -8.932 1.00 74.34 C ATOM 151 CE2 PHE A 9 3.359 -0.448 -7.677 1.00 63.24 C ATOM 152 CZ PHE A 9 3.021 0.535 -8.586 1.00 44.22 C ATOM 0 H PHE A 9 7.168 -0.932 -8.880 1.00 51.34 H new ATOM 0 HA PHE A 9 8.048 1.708 -8.211 1.00 3.52 H new ATOM 0 HB2 PHE A 9 7.082 -0.478 -6.339 1.00 34.13 H new ATOM 0 HB3 PHE A 9 7.000 1.255 -6.091 1.00 34.13 H new ATOM 0 HD1 PHE A 9 5.931 2.232 -8.647 1.00 3.11 H new ATOM 0 HD2 PHE A 9 4.882 -1.237 -6.410 1.00 25.53 H new ATOM 0 HE1 PHE A 9 3.686 2.272 -9.641 1.00 74.34 H new ATOM 0 HE2 PHE A 9 2.637 -1.202 -7.403 1.00 63.24 H new ATOM 0 HZ PHE A 9 2.035 0.550 -9.026 1.00 44.22 H new ATOM 162 N GLU A 10 9.667 1.057 -6.094 1.00 1.45 N ATOM 163 CA GLU A 10 10.922 0.880 -5.373 1.00 22.43 C ATOM 164 C GLU A 10 10.688 0.179 -4.037 1.00 41.42 C ATOM 165 O GLU A 10 11.540 -0.568 -3.558 1.00 23.53 O ATOM 166 CB GLU A 10 11.599 2.232 -5.140 1.00 54.22 C ATOM 167 CG GLU A 10 12.200 2.836 -6.398 1.00 4.00 C ATOM 168 CD GLU A 10 13.074 4.040 -6.106 1.00 44.34 C ATOM 169 OE1 GLU A 10 13.302 4.334 -4.914 1.00 42.34 O ATOM 170 OE2 GLU A 10 13.531 4.689 -7.071 1.00 71.23 O ATOM 0 H GLU A 10 9.025 1.723 -5.665 1.00 1.45 H new ATOM 0 HA GLU A 10 11.575 0.256 -5.982 1.00 22.43 H new ATOM 0 HB2 GLU A 10 10.869 2.928 -4.726 1.00 54.22 H new ATOM 0 HB3 GLU A 10 12.384 2.112 -4.394 1.00 54.22 H new ATOM 0 HG2 GLU A 10 12.791 2.079 -6.914 1.00 4.00 H new ATOM 0 HG3 GLU A 10 11.398 3.130 -7.075 1.00 4.00 H new ATOM 177 N VAL A 11 9.526 0.428 -3.441 1.00 4.21 N ATOM 178 CA VAL A 11 9.179 -0.178 -2.161 1.00 53.22 C ATOM 179 C VAL A 11 8.964 -1.680 -2.305 1.00 24.42 C ATOM 180 O VAL A 11 9.158 -2.486 -1.433 1.00 71.41 O ATOM 181 CB VAL A 11 7.907 0.456 -1.567 1.00 1.42 C ATOM 182 CG1 VAL A 11 8.177 1.890 -1.135 1.00 20.45 C ATOM 183 CG2 VAL A 11 6.765 0.400 -2.570 1.00 60.41 C ATOM 0 H VAL A 11 8.810 1.045 -3.824 1.00 4.21 H new ATOM 0 HA VAL A 11 10.016 0.004 -1.487 1.00 53.22 H new ATOM 0 HB VAL A 11 7.615 -0.116 -0.686 1.00 1.42 H new ATOM 0 HG11 VAL A 11 7.267 2.322 -0.718 1.00 20.45 H new ATOM 0 HG12 VAL A 11 8.963 1.901 -0.380 1.00 20.45 H new ATOM 0 HG13 VAL A 11 8.494 2.476 -1.997 1.00 20.45 H new ATOM 0 HG21 VAL A 11 5.875 0.852 -2.133 1.00 60.41 H new ATOM 0 HG22 VAL A 11 7.045 0.946 -3.471 1.00 60.41 H new ATOM 0 HG23 VAL A 11 6.556 -0.639 -2.826 1.00 60.41 H new HETATM 193 N 28J A 12 8.523 -2.110 -3.518 1.00 33.41 N HETATM 194 CA 28J A 12 8.157 -3.504 -3.804 1.00 45.42 C HETATM 195 CB 28J A 12 8.698 -3.943 -5.185 1.00 32.02 C HETATM 196 CG2 28J A 12 7.844 -3.357 -6.322 1.00 75.43 C HETATM 197 CG1 28J A 12 10.187 -3.565 -5.329 1.00 41.12 C HETATM 198 CD1 28J A 12 10.819 -4.016 -6.653 1.00 3.52 C HETATM 199 C 28J A 12 6.654 -3.734 -3.649 1.00 70.53 C HETATM 200 O 28J A 12 6.067 -4.618 -4.273 1.00 40.25 O ATOM 212 N ALA A 13 6.039 -2.919 -2.798 1.00 65.42 N ATOM 213 CA ALA A 13 4.607 -3.018 -2.545 1.00 44.33 C ATOM 214 C ALA A 13 4.219 -4.433 -2.130 1.00 1.41 C ATOM 215 O ALA A 13 3.779 -5.233 -2.956 1.00 32.54 O ATOM 216 CB ALA A 13 3.823 -2.594 -3.778 1.00 43.34 C ATOM 0 H ALA A 13 6.510 -2.183 -2.272 1.00 65.42 H new ATOM 0 HA ALA A 13 4.361 -2.346 -1.723 1.00 44.33 H new ATOM 0 HB1 ALA A 13 2.755 -2.673 -3.575 1.00 43.34 H new ATOM 0 HB2 ALA A 13 4.069 -1.562 -4.029 1.00 43.34 H new ATOM 0 HB3 ALA A 13 4.082 -3.243 -4.615 1.00 43.34 H new TER 222 ALA A 13