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 -149:sc= 0.00444 USER MOD Single : A 6 SER OG : rot -66:sc= 0.401 USER MOD ----------------------------------------------------------------- HETATM 1 N 4N3 A 1 3.587 2.780 -0.435 1.00 63.50 N HETATM 2 CA 4N3 A 1 4.180 3.997 0.106 1.00 31.42 C HETATM 3 CB 4N3 A 1 3.098 4.988 0.574 1.00 21.44 C HETATM 4 CG1 4N3 A 1 3.731 6.167 1.298 1.00 25.31 C HETATM 5 CG2 4N3 A 1 2.083 4.287 1.466 1.00 42.43 C HETATM 6 C 4N3 A 1 5.069 4.681 -0.925 1.00 11.25 C HETATM 7 O 4N3 A 1 4.934 5.812 -1.318 1.00 5.14 O HETATM 8 CO1 4N3 A 1 2.799 2.803 -1.505 1.00 33.21 C HETATM 9 O2 4N3 A 1 2.423 3.848 -2.037 1.00 65.51 O HETATM 10 CD 4N3 A 1 2.366 1.435 -2.066 1.00 14.31 C HETATM 11 CE 4N3 A 1 0.863 1.224 -1.802 1.00 40.41 C HETATM 12 CF 4N3 A 1 0.674 0.505 -0.453 1.00 4.43 C HETATM 13 CH 4N3 A 1 0.583 1.549 0.675 1.00 3.54 C HETATM 14 CI 4N3 A 1 -0.313 1.008 1.805 1.00 2.35 C HETATM 15 CJ 4N3 A 1 -1.792 1.193 1.418 1.00 21.51 C HETATM 16 CK 4N3 A 1 -2.651 0.155 2.165 1.00 52.21 C HETATM 41 N 4FO A 2 6.091 3.935 -1.426 1.00 63.23 N HETATM 42 CA 4FO A 2 7.116 4.450 -2.346 1.00 65.25 C HETATM 43 C 4FO A 2 6.496 4.895 -3.665 1.00 53.23 C HETATM 44 O 4FO A 2 5.274 4.999 -3.766 1.00 10.00 O HETATM 45 CB 4FO A 2 7.902 5.619 -1.697 1.00 72.12 C HETATM 46 CG 4FO A 2 9.271 6.015 -2.305 1.00 42.53 C HETATM 47 NZ 4FO A 2 10.012 7.041 -1.468 1.00 44.23 N ATOM 57 N GLY A 3 7.328 5.147 -4.671 1.00 3.20 N ATOM 58 CA GLY A 3 6.823 5.567 -5.965 1.00 70.41 C ATOM 59 C GLY A 3 7.673 5.057 -7.112 1.00 73.12 C ATOM 60 O GLY A 3 7.622 3.876 -7.454 1.00 74.44 O ATOM 0 H GLY A 3 8.343 5.068 -4.613 1.00 3.20 H new ATOM 0 HA2 GLY A 3 5.801 5.208 -6.087 1.00 70.41 H new ATOM 0 HA3 GLY A 3 6.785 6.656 -6.001 1.00 70.41 H new ATOM 64 N SER A 4 8.455 5.950 -7.709 1.00 45.12 N ATOM 65 CA SER A 4 9.316 5.585 -8.829 1.00 10.45 C ATOM 66 C SER A 4 8.496 5.009 -9.979 1.00 20.23 C ATOM 67 O SER A 4 8.194 3.816 -10.003 1.00 20.32 O ATOM 68 CB SER A 4 10.370 4.571 -8.380 1.00 13.12 C ATOM 69 OG SER A 4 11.219 5.123 -7.389 1.00 22.23 O ATOM 0 H SER A 4 8.511 6.931 -7.437 1.00 45.12 H new ATOM 0 HA SER A 4 9.817 6.487 -9.180 1.00 10.45 H new ATOM 0 HB2 SER A 4 9.879 3.681 -7.988 1.00 13.12 H new ATOM 0 HB3 SER A 4 10.964 4.255 -9.238 1.00 13.12 H new ATOM 0 HG SER A 4 12.111 4.724 -7.463 1.00 22.23 H new ATOM 75 N TRP A 5 8.139 5.865 -10.929 1.00 65.35 N ATOM 76 CA TRP A 5 7.354 5.441 -12.083 1.00 42.34 C ATOM 77 C TRP A 5 8.261 5.017 -13.233 1.00 62.10 C ATOM 78 O TRP A 5 8.383 3.830 -13.534 1.00 72.40 O ATOM 79 CB TRP A 5 6.428 6.571 -12.538 1.00 62.31 C ATOM 80 CG TRP A 5 5.876 6.367 -13.916 1.00 52.34 C ATOM 81 CD1 TRP A 5 5.278 5.239 -14.402 1.00 2.24 C ATOM 82 CD2 TRP A 5 5.872 7.318 -14.987 1.00 31.10 C ATOM 83 NE1 TRP A 5 4.903 5.431 -15.709 1.00 41.34 N ATOM 84 CE2 TRP A 5 5.255 6.699 -16.092 1.00 23.42 C ATOM 85 CE3 TRP A 5 6.327 8.632 -15.119 1.00 43.44 C ATOM 86 CZ2 TRP A 5 5.085 7.350 -17.311 1.00 21.25 C ATOM 87 CZ3 TRP A 5 6.158 9.277 -16.330 1.00 11.22 C ATOM 88 CH2 TRP A 5 5.541 8.636 -17.412 1.00 55.21 C ATOM 0 H TRP A 5 8.380 6.856 -10.924 1.00 65.35 H new ATOM 0 HA TRP A 5 6.751 4.583 -11.786 1.00 42.34 H new ATOM 0 HB2 TRP A 5 5.602 6.660 -11.833 1.00 62.31 H new ATOM 0 HB3 TRP A 5 6.975 7.513 -12.509 1.00 62.31 H new ATOM 0 HD1 TRP A 5 5.123 4.330 -13.841 1.00 2.24 H new ATOM 0 HE1 TRP A 5 4.438 4.741 -16.299 1.00 41.34 H new ATOM 0 HE3 TRP A 5 6.802 9.135 -14.290 1.00 43.44 H new ATOM 0 HZ2 TRP A 5 4.610 6.858 -18.147 1.00 21.25 H new ATOM 0 HZ3 TRP A 5 6.508 10.292 -16.444 1.00 11.22 H new ATOM 0 HH2 TRP A 5 5.423 9.168 -18.345 1.00 55.21 H new ATOM 99 N SER A 6 8.896 5.994 -13.872 1.00 42.21 N ATOM 100 CA SER A 6 9.790 5.721 -14.992 1.00 11.25 C ATOM 101 C SER A 6 11.109 5.131 -14.502 1.00 71.12 C ATOM 102 O SER A 6 12.157 5.722 -14.444 1.00 22.00 O ATOM 103 CB SER A 6 10.054 7.002 -15.785 1.00 5.54 C ATOM 104 OG SER A 6 11.153 6.840 -16.665 1.00 22.24 O ATOM 0 H SER A 6 8.808 6.982 -13.634 1.00 42.21 H new ATOM 0 HA SER A 6 9.306 4.993 -15.643 1.00 11.25 H new ATOM 0 HB2 SER A 6 9.164 7.270 -16.355 1.00 5.54 H new ATOM 0 HB3 SER A 6 10.253 7.824 -15.098 1.00 5.54 H new ATOM 0 HG SER A 6 11.974 6.715 -16.144 1.00 22.24 H new HETATM 110 N DAB A 7 11.073 3.829 -14.105 1.00 14.14 N HETATM 111 CA DAB A 7 12.256 3.054 -13.703 1.00 2.44 C HETATM 112 C DAB A 7 11.881 1.618 -13.359 1.00 34.23 C HETATM 113 O DAB A 7 12.542 0.653 -13.648 1.00 4.50 O HETATM 114 CB DAB A 7 12.973 3.727 -12.503 1.00 42.11 C HETATM 115 CG DAB A 7 13.905 2.859 -11.619 1.00 40.35 C HETATM 116 ND DAB A 7 13.143 1.992 -10.635 1.00 23.12 N HETATM 0 HG3 DAB A 7 14.516 2.223 -12.259 1.00 40.35 H new HETATM 0 HG2 DAB A 7 14.587 3.509 -11.071 1.00 40.35 H new HETATM 0 HD2 DAB A 7 13.650 1.376 -9.999 1.00 23.12 H new HETATM 0 HD1 DAB A 7 12.124 2.025 -10.609 1.00 23.12 H new HETATM 0 HB3 DAB A 7 13.563 4.557 -12.892 1.00 42.11 H new HETATM 0 HB2 DAB A 7 12.207 4.156 -11.857 1.00 42.11 H new HETATM 0 HA DAB A 7 12.942 3.033 -14.549 1.00 2.44 H new HETATM 0 H DAB A 7 10.155 3.385 -14.124 1.00 14.14 H new HETATM 126 N 4FO A 8 10.721 1.429 -12.670 1.00 23.14 N HETATM 127 CA 4FO A 8 10.267 0.127 -12.158 1.00 10.35 C HETATM 128 C 4FO A 8 9.385 0.300 -10.926 1.00 64.22 C HETATM 129 O 4FO A 8 8.916 1.405 -10.655 1.00 43.42 O HETATM 130 CB 4FO A 8 9.511 -0.663 -13.257 1.00 33.22 C HETATM 131 CG 4FO A 8 10.321 -1.220 -14.455 1.00 41.20 C HETATM 132 NZ 4FO A 8 11.532 -2.026 -14.023 1.00 50.25 N ATOM 142 N PHE A 9 9.169 -0.780 -10.182 1.00 1.42 N ATOM 143 CA PHE A 9 8.349 -0.726 -8.977 1.00 51.33 C ATOM 144 C PHE A 9 9.222 -0.696 -7.726 1.00 34.30 C ATOM 145 O PHE A 9 10.161 -1.480 -7.594 1.00 33.33 O ATOM 146 CB PHE A 9 7.403 -1.927 -8.925 1.00 32.12 C ATOM 147 CG PHE A 9 6.700 -2.194 -10.225 1.00 52.31 C ATOM 148 CD1 PHE A 9 6.135 -1.155 -10.948 1.00 61.31 C ATOM 149 CD2 PHE A 9 6.604 -3.483 -10.725 1.00 0.54 C ATOM 150 CE1 PHE A 9 5.487 -1.398 -12.144 1.00 70.24 C ATOM 151 CE2 PHE A 9 5.957 -3.731 -11.921 1.00 25.53 C ATOM 152 CZ PHE A 9 5.399 -2.688 -12.632 1.00 1.41 C ATOM 0 H PHE A 9 9.550 -1.703 -10.392 1.00 1.42 H new ATOM 0 HA PHE A 9 7.760 0.190 -9.009 1.00 51.33 H new ATOM 0 HB2 PHE A 9 7.969 -2.813 -8.639 1.00 32.12 H new ATOM 0 HB3 PHE A 9 6.659 -1.759 -8.147 1.00 32.12 H new ATOM 0 HD1 PHE A 9 6.202 -0.145 -10.572 1.00 61.31 H new ATOM 0 HD2 PHE A 9 7.040 -4.303 -10.174 1.00 0.54 H new ATOM 0 HE1 PHE A 9 5.049 -0.580 -12.697 1.00 70.24 H new ATOM 0 HE2 PHE A 9 5.888 -4.740 -12.299 1.00 25.53 H new ATOM 0 HZ PHE A 9 4.895 -2.879 -13.568 1.00 1.41 H new ATOM 162 N GLU A 10 8.904 0.214 -6.811 1.00 54.52 N ATOM 163 CA GLU A 10 9.660 0.347 -5.571 1.00 54.14 C ATOM 164 C GLU A 10 8.769 0.086 -4.360 1.00 74.33 C ATOM 165 O GLU A 10 9.226 -0.423 -3.337 1.00 63.31 O ATOM 166 CB GLU A 10 10.278 1.743 -5.472 1.00 14.23 C ATOM 167 CG GLU A 10 11.684 1.829 -6.042 1.00 34.44 C ATOM 168 CD GLU A 10 12.563 2.803 -5.282 1.00 53.23 C ATOM 169 OE1 GLU A 10 12.416 2.894 -4.045 1.00 60.33 O ATOM 170 OE2 GLU A 10 13.397 3.475 -5.924 1.00 54.23 O ATOM 0 H GLU A 10 8.128 0.870 -6.905 1.00 54.52 H new ATOM 0 HA GLU A 10 10.458 -0.396 -5.580 1.00 54.14 H new ATOM 0 HB2 GLU A 10 9.638 2.452 -5.997 1.00 14.23 H new ATOM 0 HB3 GLU A 10 10.300 2.048 -4.426 1.00 14.23 H new ATOM 0 HG2 GLU A 10 12.142 0.840 -6.021 1.00 34.44 H new ATOM 0 HG3 GLU A 10 11.630 2.133 -7.087 1.00 34.44 H new ATOM 177 N VAL A 11 7.493 0.438 -4.484 1.00 50.53 N ATOM 178 CA VAL A 11 6.537 0.242 -3.401 1.00 52.23 C ATOM 179 C VAL A 11 6.568 -1.195 -2.894 1.00 64.10 C ATOM 180 O VAL A 11 6.393 -1.522 -1.750 1.00 13.23 O ATOM 181 CB VAL A 11 5.104 0.586 -3.849 1.00 34.51 C ATOM 182 CG1 VAL A 11 4.925 2.092 -3.960 1.00 1.03 C ATOM 183 CG2 VAL A 11 4.781 -0.096 -5.170 1.00 34.52 C ATOM 0 H VAL A 11 7.098 0.860 -5.324 1.00 50.53 H new ATOM 0 HA VAL A 11 6.829 0.915 -2.595 1.00 52.23 H new ATOM 0 HB VAL A 11 4.408 0.217 -3.095 1.00 34.51 H new ATOM 0 HG11 VAL A 11 3.906 2.315 -4.278 1.00 1.03 H new ATOM 0 HG12 VAL A 11 5.112 2.553 -2.990 1.00 1.03 H new ATOM 0 HG13 VAL A 11 5.628 2.489 -4.692 1.00 1.03 H new ATOM 0 HG21 VAL A 11 3.765 0.158 -5.472 1.00 34.52 H new ATOM 0 HG22 VAL A 11 5.481 0.241 -5.934 1.00 34.52 H new ATOM 0 HG23 VAL A 11 4.865 -1.176 -5.052 1.00 34.52 H new HETATM 193 N 28J A 12 6.816 -2.155 -3.826 1.00 20.21 N HETATM 194 CA 28J A 12 6.775 -3.595 -3.542 1.00 30.42 C HETATM 195 CB 28J A 12 7.031 -4.418 -4.826 1.00 20.44 C HETATM 196 CG2 28J A 12 6.967 -5.928 -4.534 1.00 42.41 C HETATM 197 CG1 28J A 12 6.047 -4.005 -5.940 1.00 13.30 C HETATM 198 CD1 28J A 12 6.162 -4.846 -7.218 1.00 21.32 C HETATM 199 C 28J A 12 5.484 -3.991 -2.825 1.00 74.13 C HETATM 200 O 28J A 12 5.435 -4.957 -2.064 1.00 44.21 O ATOM 212 N ALA A 13 4.432 -3.220 -3.084 1.00 23.15 N ATOM 213 CA ALA A 13 3.132 -3.472 -2.475 1.00 21.33 C ATOM 214 C ALA A 13 3.250 -3.593 -0.959 1.00 53.22 C ATOM 215 O ALA A 13 2.466 -4.296 -0.320 1.00 62.32 O ATOM 216 CB ALA A 13 2.511 -4.732 -3.060 1.00 31.03 C ATOM 0 H ALA A 13 4.455 -2.416 -3.711 1.00 23.15 H new ATOM 0 HA ALA A 13 2.484 -2.624 -2.696 1.00 21.33 H new ATOM 0 HB1 ALA A 13 1.540 -4.908 -2.596 1.00 31.03 H new ATOM 0 HB2 ALA A 13 2.382 -4.609 -4.135 1.00 31.03 H new ATOM 0 HB3 ALA A 13 3.165 -5.583 -2.868 1.00 31.03 H new TER 222 ALA A 13