USER MOD reduce.3.24.130724 H: found=0, std=0, add=60, 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 Single : A 4 SER OG : rot -154:sc= 0.207 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N 4N3 A 1 3.674 2.519 -0.552 1.00 53.12 N HETATM 2 CA 4N3 A 1 4.028 3.647 0.300 1.00 2.32 C HETATM 3 CB 4N3 A 1 2.795 4.506 0.637 1.00 40.01 C HETATM 4 CG1 4N3 A 1 2.210 5.119 -0.627 1.00 21.00 C HETATM 5 CG2 4N3 A 1 3.157 5.587 1.645 1.00 33.40 C HETATM 6 C 4N3 A 1 5.081 4.527 -0.361 1.00 44.45 C HETATM 7 O 4N3 A 1 5.939 5.142 0.220 1.00 41.34 O HETATM 8 CO1 4N3 A 1 4.113 1.290 -0.302 1.00 21.30 C HETATM 9 O2 4N3 A 1 5.147 1.064 0.327 1.00 60.42 O HETATM 10 CD 4N3 A 1 3.253 0.132 -0.842 1.00 52.15 C HETATM 11 CE 4N3 A 1 3.005 0.336 -2.349 1.00 21.13 C HETATM 12 CF 4N3 A 1 2.202 -0.856 -2.903 1.00 54.11 C HETATM 13 CH 4N3 A 1 0.715 -0.686 -2.538 1.00 4.41 C HETATM 14 CI 4N3 A 1 0.011 0.148 -3.625 1.00 42.01 C HETATM 15 CJ 4N3 A 1 -0.310 -0.753 -4.832 1.00 43.44 C HETATM 16 CK 4N3 A 1 -1.585 -1.566 -4.542 1.00 10.23 C HETATM 41 N 4FO A 2 5.029 4.609 -1.720 1.00 31.22 N HETATM 42 CA 4FO A 2 6.019 5.318 -2.544 1.00 53.41 C HETATM 43 C 4FO A 2 5.697 5.181 -4.028 1.00 33.15 C HETATM 44 O 4FO A 2 4.631 5.610 -4.468 1.00 43.20 O HETATM 45 CB 4FO A 2 6.096 6.815 -2.145 1.00 23.03 C HETATM 46 CG 4FO A 2 4.795 7.528 -1.697 1.00 32.51 C HETATM 47 NZ 4FO A 2 4.993 9.010 -1.442 1.00 11.02 N ATOM 57 N GLY A 3 6.605 4.579 -4.790 1.00 53.11 N ATOM 58 CA GLY A 3 6.376 4.396 -6.211 1.00 41.35 C ATOM 59 C GLY A 3 7.602 4.720 -7.042 1.00 51.33 C ATOM 60 O GLY A 3 8.292 5.707 -6.785 1.00 34.23 O ATOM 0 H GLY A 3 7.495 4.215 -4.449 1.00 53.11 H new ATOM 0 HA2 GLY A 3 6.076 3.365 -6.398 1.00 41.35 H new ATOM 0 HA3 GLY A 3 5.548 5.031 -6.527 1.00 41.35 H new ATOM 64 N SER A 4 7.875 3.887 -8.041 1.00 41.01 N ATOM 65 CA SER A 4 9.030 4.087 -8.909 1.00 74.22 C ATOM 66 C SER A 4 8.932 5.420 -9.645 1.00 74.53 C ATOM 67 O SER A 4 8.073 6.248 -9.340 1.00 64.34 O ATOM 68 CB SER A 4 9.141 2.941 -9.917 1.00 54.43 C ATOM 69 OG SER A 4 10.460 2.834 -10.424 1.00 34.10 O ATOM 0 H SER A 4 7.312 3.067 -8.270 1.00 41.01 H new ATOM 0 HA SER A 4 9.924 4.101 -8.286 1.00 74.22 H new ATOM 0 HB2 SER A 4 8.854 2.004 -9.440 1.00 54.43 H new ATOM 0 HB3 SER A 4 8.444 3.107 -10.739 1.00 54.43 H new ATOM 0 HG SER A 4 10.437 2.416 -11.310 1.00 34.10 H new ATOM 75 N TRP A 5 9.817 5.618 -10.615 1.00 53.52 N ATOM 76 CA TRP A 5 9.831 6.851 -11.396 1.00 31.52 C ATOM 77 C TRP A 5 8.909 6.740 -12.605 1.00 34.32 C ATOM 78 O TRP A 5 7.838 7.347 -12.638 1.00 45.05 O ATOM 79 CB TRP A 5 11.255 7.173 -11.853 1.00 34.34 C ATOM 80 CG TRP A 5 11.309 8.184 -12.958 1.00 24.52 C ATOM 81 CD1 TRP A 5 10.668 9.389 -12.999 1.00 22.32 C ATOM 82 CD2 TRP A 5 12.044 8.076 -14.182 1.00 73.21 C ATOM 83 NE1 TRP A 5 10.960 10.037 -14.175 1.00 33.41 N ATOM 84 CE2 TRP A 5 11.802 9.253 -14.918 1.00 22.42 C ATOM 85 CE3 TRP A 5 12.883 7.101 -14.728 1.00 23.03 C ATOM 86 CZ2 TRP A 5 12.370 9.477 -16.169 1.00 54.42 C ATOM 87 CZ3 TRP A 5 13.445 7.325 -15.970 1.00 4.50 C ATOM 88 CH2 TRP A 5 13.187 8.506 -16.679 1.00 45.03 C ATOM 0 H TRP A 5 10.534 4.942 -10.880 1.00 53.52 H new ATOM 0 HA TRP A 5 9.469 7.659 -10.760 1.00 31.52 H new ATOM 0 HB2 TRP A 5 11.827 7.544 -11.002 1.00 34.34 H new ATOM 0 HB3 TRP A 5 11.739 6.255 -12.186 1.00 34.34 H new ATOM 0 HD1 TRP A 5 10.026 9.776 -12.221 1.00 22.32 H new ATOM 0 HE1 TRP A 5 10.607 10.954 -14.450 1.00 33.41 H new ATOM 0 HE3 TRP A 5 13.089 6.188 -14.188 1.00 23.03 H new ATOM 0 HZ2 TRP A 5 12.172 10.386 -16.718 1.00 54.42 H new ATOM 0 HZ3 TRP A 5 14.094 6.577 -16.402 1.00 4.50 H new ATOM 0 HH2 TRP A 5 13.642 8.652 -17.647 1.00 45.03 H new ATOM 99 N SER A 6 9.330 5.960 -13.596 1.00 10.42 N ATOM 100 CA SER A 6 8.542 5.773 -14.809 1.00 5.23 C ATOM 101 C SER A 6 7.457 4.723 -14.595 1.00 31.21 C ATOM 102 O SER A 6 6.278 4.950 -14.498 1.00 33.02 O ATOM 103 CB SER A 6 9.447 5.359 -15.971 1.00 23.34 C ATOM 104 OG SER A 6 8.685 5.034 -17.120 1.00 52.32 O ATOM 0 H SER A 6 10.212 5.448 -13.583 1.00 10.42 H new ATOM 0 HA SER A 6 8.062 6.721 -15.051 1.00 5.23 H new ATOM 0 HB2 SER A 6 10.137 6.170 -16.206 1.00 23.34 H new ATOM 0 HB3 SER A 6 10.052 4.501 -15.677 1.00 23.34 H new ATOM 0 HG SER A 6 9.287 4.774 -17.849 1.00 52.32 H new HETATM 110 N DAB A 7 7.880 3.431 -14.510 1.00 42.43 N HETATM 111 CA DAB A 7 7.002 2.292 -14.202 1.00 4.41 C HETATM 112 C DAB A 7 7.582 1.442 -13.078 1.00 22.21 C HETATM 113 O DAB A 7 8.623 1.673 -12.518 1.00 25.44 O HETATM 114 CB DAB A 7 6.761 1.426 -15.465 1.00 75.13 C HETATM 115 CG DAB A 7 7.983 0.762 -16.150 1.00 15.42 C HETATM 116 ND DAB A 7 8.361 -0.565 -15.521 1.00 30.43 N HETATM 0 HG3 DAB A 7 7.762 0.608 -17.206 1.00 15.42 H new HETATM 0 HG2 DAB A 7 8.835 1.439 -16.098 1.00 15.42 H new HETATM 0 HD2 DAB A 7 9.151 -1.096 -15.887 1.00 30.43 H new HETATM 0 HD1 DAB A 7 7.825 -0.926 -14.732 1.00 30.43 H new HETATM 0 HB3 DAB A 7 6.061 0.635 -15.196 1.00 75.13 H new HETATM 0 HB2 DAB A 7 6.265 2.052 -16.207 1.00 75.13 H new HETATM 0 HA DAB A 7 6.044 2.690 -13.868 1.00 4.41 H new HETATM 0 H DAB A 7 8.748 3.561 -13.990 1.00 42.43 H new HETATM 126 N 4FO A 8 6.858 0.357 -12.685 1.00 41.44 N HETATM 127 CA 4FO A 8 7.209 -0.502 -11.545 1.00 0.13 C HETATM 128 C 4FO A 8 7.073 0.253 -10.227 1.00 72.54 C HETATM 129 O 4FO A 8 6.690 1.423 -10.225 1.00 62.32 O HETATM 130 CB 4FO A 8 6.331 -1.780 -11.528 1.00 63.51 C HETATM 131 CG 4FO A 8 6.438 -2.764 -12.721 1.00 21.31 C HETATM 132 NZ 4FO A 8 5.475 -2.433 -13.846 1.00 3.03 N ATOM 142 N PHE A 9 7.391 -0.406 -9.118 1.00 65.10 N ATOM 143 CA PHE A 9 7.307 0.222 -7.805 1.00 10.32 C ATOM 144 C PHE A 9 8.693 0.605 -7.295 1.00 23.44 C ATOM 145 O PHE A 9 9.693 0.422 -7.988 1.00 70.52 O ATOM 146 CB PHE A 9 6.626 -0.718 -6.809 1.00 21.54 C ATOM 147 CG PHE A 9 5.382 -1.364 -7.348 1.00 71.31 C ATOM 148 CD1 PHE A 9 4.445 -0.619 -8.045 1.00 41.44 C ATOM 149 CD2 PHE A 9 5.150 -2.717 -7.159 1.00 15.14 C ATOM 150 CE1 PHE A 9 3.299 -1.210 -8.542 1.00 61.31 C ATOM 151 CE2 PHE A 9 4.005 -3.314 -7.653 1.00 65.34 C ATOM 152 CZ PHE A 9 3.080 -2.560 -8.347 1.00 54.00 C ATOM 0 H PHE A 9 7.709 -1.375 -9.102 1.00 65.10 H new ATOM 0 HA PHE A 9 6.712 1.130 -7.902 1.00 10.32 H new ATOM 0 HB2 PHE A 9 7.331 -1.495 -6.515 1.00 21.54 H new ATOM 0 HB3 PHE A 9 6.374 -0.159 -5.908 1.00 21.54 H new ATOM 0 HD1 PHE A 9 4.612 0.436 -8.202 1.00 41.44 H new ATOM 0 HD2 PHE A 9 5.872 -3.312 -6.620 1.00 15.14 H new ATOM 0 HE1 PHE A 9 2.576 -0.617 -9.082 1.00 61.31 H new ATOM 0 HE2 PHE A 9 3.834 -4.369 -7.496 1.00 65.34 H new ATOM 0 HZ PHE A 9 2.187 -3.025 -8.737 1.00 54.00 H new ATOM 162 N GLU A 10 8.743 1.137 -6.078 1.00 4.24 N ATOM 163 CA GLU A 10 10.007 1.547 -5.475 1.00 75.21 C ATOM 164 C GLU A 10 10.098 1.073 -4.028 1.00 31.44 C ATOM 165 O GLU A 10 11.149 0.615 -3.577 1.00 55.24 O ATOM 166 CB GLU A 10 10.156 3.068 -5.535 1.00 42.43 C ATOM 167 CG GLU A 10 11.601 3.537 -5.578 1.00 60.42 C ATOM 168 CD GLU A 10 11.744 5.016 -5.279 1.00 11.23 C ATOM 169 OE1 GLU A 10 11.672 5.391 -4.090 1.00 13.21 O ATOM 170 OE2 GLU A 10 11.928 5.799 -6.234 1.00 43.12 O ATOM 0 H GLU A 10 7.924 1.294 -5.490 1.00 4.24 H new ATOM 0 HA GLU A 10 10.817 1.087 -6.042 1.00 75.21 H new ATOM 0 HB2 GLU A 10 9.635 3.441 -6.417 1.00 42.43 H new ATOM 0 HB3 GLU A 10 9.666 3.507 -4.666 1.00 42.43 H new ATOM 0 HG2 GLU A 10 12.186 2.966 -4.857 1.00 60.42 H new ATOM 0 HG3 GLU A 10 12.018 3.327 -6.563 1.00 60.42 H new ATOM 177 N VAL A 11 8.989 1.186 -3.303 1.00 24.12 N ATOM 178 CA VAL A 11 8.943 0.769 -1.906 1.00 71.25 C ATOM 179 C VAL A 11 9.293 -0.708 -1.762 1.00 41.11 C ATOM 180 O VAL A 11 9.783 -1.203 -0.781 1.00 72.13 O ATOM 181 CB VAL A 11 7.553 1.018 -1.292 1.00 74.13 C ATOM 182 CG1 VAL A 11 7.321 2.506 -1.080 1.00 2.20 C ATOM 183 CG2 VAL A 11 6.466 0.422 -2.175 1.00 23.45 C ATOM 0 H VAL A 11 8.111 1.563 -3.660 1.00 24.12 H new ATOM 0 HA VAL A 11 9.681 1.368 -1.372 1.00 71.25 H new ATOM 0 HB VAL A 11 7.511 0.526 -0.320 1.00 74.13 H new ATOM 0 HG11 VAL A 11 6.334 2.662 -0.645 1.00 2.20 H new ATOM 0 HG12 VAL A 11 8.081 2.900 -0.405 1.00 2.20 H new ATOM 0 HG13 VAL A 11 7.382 3.024 -2.037 1.00 2.20 H new ATOM 0 HG21 VAL A 11 5.490 0.607 -1.726 1.00 23.45 H new ATOM 0 HG22 VAL A 11 6.505 0.884 -3.162 1.00 23.45 H new ATOM 0 HG23 VAL A 11 6.623 -0.652 -2.271 1.00 23.45 H new HETATM 193 N 28J A 12 9.021 -1.497 -2.837 1.00 30.15 N HETATM 194 CA 28J A 12 9.188 -2.956 -2.838 1.00 63.03 C HETATM 195 CB 28J A 12 9.248 -3.503 -4.283 1.00 53.25 C HETATM 196 CG2 28J A 12 7.844 -3.558 -4.910 1.00 15.43 C HETATM 197 CG1 28J A 12 10.228 -2.671 -5.138 1.00 15.13 C HETATM 198 CD1 28J A 12 10.666 -3.363 -6.435 1.00 61.12 C HETATM 199 C 28J A 12 8.126 -3.645 -1.981 1.00 62.43 C HETATM 200 O 28J A 12 8.320 -4.750 -1.474 1.00 41.23 O ATOM 212 N ALA A 13 6.994 -2.967 -1.827 1.00 33.20 N ATOM 213 CA ALA A 13 5.889 -3.495 -1.037 1.00 34.32 C ATOM 214 C ALA A 13 6.326 -3.782 0.396 1.00 71.44 C ATOM 215 O ALA A 13 6.153 -4.894 0.896 1.00 21.34 O ATOM 216 CB ALA A 13 5.332 -4.755 -1.683 1.00 63.34 C ATOM 0 H ALA A 13 6.818 -2.051 -2.239 1.00 33.20 H new ATOM 0 HA ALA A 13 5.104 -2.739 -1.006 1.00 34.32 H new ATOM 0 HB1 ALA A 13 4.507 -5.138 -1.082 1.00 63.34 H new ATOM 0 HB2 ALA A 13 4.973 -4.522 -2.685 1.00 63.34 H new ATOM 0 HB3 ALA A 13 6.116 -5.509 -1.745 1.00 63.34 H new TER 222 ALA A 13