USER MOD reduce.3.24.130724 H: found=0, std=0, add=57, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 114 hydrogens (77 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 4 DSN H2 : A 4 DSN N : A 3 GLY C :(H bumps) USER MOD NoAdj-H: A 4 DSN H : A 4 DSN N : A 3 GLY C :(H bumps) USER MOD NoAdj-H: A 5 DTR HN2 : A 5 DTR N : A 4 DSN C :(H bumps) USER MOD NoAdj-H: A 5 DTR H : A 5 DTR N : A 4 DSN C :(H bumps) 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 DSN OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= -0.381 USER MOD ----------------------------------------------------------------- HETATM 1 N 4N3 A 1 2.074 2.512 -0.634 1.00 44.42 N HETATM 2 CA 4N3 A 1 3.021 3.497 -0.126 1.00 2.51 C HETATM 3 CB 4N3 A 1 2.416 4.312 1.033 1.00 25.30 C HETATM 4 CG1 4N3 A 1 1.169 5.051 0.572 1.00 2.40 C HETATM 5 CG2 4N3 A 1 3.444 5.282 1.596 1.00 0.11 C HETATM 6 C 4N3 A 1 3.465 4.453 -1.226 1.00 41.14 C HETATM 7 O 4N3 A 1 2.733 4.990 -2.018 1.00 41.52 O HETATM 8 CO1 4N3 A 1 1.745 1.433 0.068 1.00 22.13 C HETATM 9 O2 4N3 A 1 1.615 1.445 1.292 1.00 2.14 O HETATM 10 CD 4N3 A 1 1.526 0.136 -0.733 1.00 33.24 C HETATM 11 CE 4N3 A 1 1.563 -1.071 0.224 1.00 51.14 C HETATM 12 CF 4N3 A 1 3.026 -1.488 0.468 1.00 53.21 C HETATM 13 CH 4N3 A 1 3.077 -2.981 0.842 1.00 50.33 C HETATM 14 CI 4N3 A 1 3.071 -3.832 -0.442 1.00 35.52 C HETATM 15 CJ 4N3 A 1 2.932 -5.320 -0.068 1.00 2.01 C HETATM 16 CK 4N3 A 1 4.287 -5.851 0.436 1.00 44.20 C HETATM 41 N 4FO A 2 4.801 4.705 -1.300 1.00 63.02 N HETATM 42 CA 4FO A 2 5.410 5.677 -2.221 1.00 75.02 C HETATM 43 C 4FO A 2 5.960 6.880 -1.464 1.00 22.31 C HETATM 44 O 4FO A 2 5.607 8.016 -1.775 1.00 10.45 O HETATM 45 CB 4FO A 2 6.528 5.011 -3.064 1.00 41.23 C HETATM 46 CG 4FO A 2 7.591 4.152 -2.333 1.00 50.31 C HETATM 47 NZ 4FO A 2 8.365 3.247 -3.273 1.00 72.11 N ATOM 57 N GLY A 3 6.826 6.633 -0.485 1.00 15.32 N ATOM 58 CA GLY A 3 7.407 7.720 0.282 1.00 65.54 C ATOM 59 C GLY A 3 8.900 7.856 0.053 1.00 54.35 C ATOM 60 O GLY A 3 9.443 8.960 0.098 1.00 31.11 O ATOM 0 H GLY A 3 7.135 5.701 -0.210 1.00 15.32 H new ATOM 0 HA2 GLY A 3 6.914 8.654 0.013 1.00 65.54 H new ATOM 0 HA3 GLY A 3 7.219 7.554 1.343 1.00 65.54 H new HETATM 64 N DSN A 4 9.565 6.732 -0.193 1.00 74.10 N HETATM 65 CA DSN A 4 11.003 6.731 -0.432 1.00 41.20 C HETATM 66 C DSN A 4 11.754 7.297 0.770 1.00 53.34 C HETATM 67 O DSN A 4 12.850 7.840 0.631 1.00 70.22 O HETATM 68 CB DSN A 4 11.491 5.312 -0.730 1.00 42.23 C HETATM 69 OG DSN A 4 10.899 4.807 -1.914 1.00 55.43 O HETATM 0 HG DSN A 4 11.228 3.900 -2.083 1.00 55.43 H new HETATM 0 HB3 DSN A 4 12.576 5.312 -0.834 1.00 42.23 H new HETATM 0 HB2 DSN A 4 11.250 4.658 0.108 1.00 42.23 H new HETATM 0 HA DSN A 4 11.203 7.365 -1.295 1.00 41.20 H new HETATM 75 N DTR A 5 11.155 7.167 1.948 1.00 61.42 N HETATM 76 CA DTR A 5 11.766 7.665 3.175 1.00 63.22 C HETATM 77 CB DTR A 5 11.800 6.564 4.236 1.00 74.31 C HETATM 78 CG DTR A 5 10.651 6.630 5.197 1.00 61.23 C HETATM 79 CD1 DTR A 5 9.321 6.585 4.889 1.00 43.13 C HETATM 80 NE1 DTR A 5 8.570 6.671 6.036 1.00 30.40 N HETATM 81 CE2 DTR A 5 9.411 6.774 7.112 1.00 22.21 C HETATM 82 CZ2 DTR A 5 9.124 6.885 8.470 1.00 23.40 C HETATM 83 CH2 DTR A 5 10.180 6.974 9.337 1.00 74.43 C HETATM 84 CZ3 DTR A 5 11.503 6.953 8.877 1.00 70.24 C HETATM 85 CE3 DTR A 5 11.789 6.843 7.529 1.00 3.12 C HETATM 86 CD2 DTR A 5 10.731 6.750 6.621 1.00 3.40 C HETATM 87 C DTR A 5 11.010 8.877 3.706 1.00 1.42 C HETATM 88 O DTR A 5 9.994 9.283 3.142 1.00 33.43 O HETATM 0 HZ3 DTR A 5 12.321 7.025 9.594 1.00 70.24 H new HETATM 0 HZ2 DTR A 5 8.095 6.900 8.830 1.00 23.40 H new HETATM 0 HH2 DTR A 5 9.987 7.063 10.406 1.00 74.43 H new HETATM 0 HE3 DTR A 5 12.822 6.829 7.181 1.00 3.12 H new HETATM 0 HE1 DTR A 5 7.551 6.660 6.079 1.00 30.40 H new HETATM 0 HD1 DTR A 5 8.915 6.494 3.881 1.00 43.13 H new HETATM 0 HB3 DTR A 5 11.796 5.593 3.742 1.00 74.31 H new HETATM 0 HB2 DTR A 5 12.735 6.634 4.793 1.00 74.31 H new HETATM 0 HA DTR A 5 12.787 7.969 2.945 1.00 63.22 H new ATOM 99 N SER A 6 11.512 9.452 4.794 1.00 1.44 N ATOM 100 CA SER A 6 10.881 10.617 5.404 1.00 33.10 C ATOM 101 C SER A 6 11.546 11.906 4.931 1.00 61.32 C ATOM 102 O SER A 6 12.580 12.353 5.359 1.00 54.53 O ATOM 103 CB SER A 6 10.953 10.523 6.929 1.00 31.43 C ATOM 104 OG SER A 6 9.979 9.624 7.431 1.00 12.14 O ATOM 0 H SER A 6 12.354 9.130 5.271 1.00 1.44 H new ATOM 0 HA SER A 6 9.835 10.634 5.097 1.00 33.10 H new ATOM 0 HB2 SER A 6 11.947 10.192 7.230 1.00 31.43 H new ATOM 0 HB3 SER A 6 10.800 11.510 7.365 1.00 31.43 H new ATOM 0 HG SER A 6 10.047 9.580 8.408 1.00 12.14 H new HETATM 110 N DAB A 7 10.900 12.587 3.944 1.00 24.13 N HETATM 111 CA DAB A 7 11.325 13.898 3.431 1.00 63.35 C HETATM 112 C DAB A 7 10.284 14.969 3.732 1.00 74.23 C HETATM 113 O DAB A 7 10.378 16.123 3.398 1.00 31.32 O HETATM 114 CB DAB A 7 11.603 13.828 1.906 1.00 21.13 C HETATM 115 CG DAB A 7 12.625 12.784 1.390 1.00 62.43 C HETATM 116 ND DAB A 7 12.591 12.622 -0.119 1.00 0.14 N HETATM 0 HG3 DAB A 7 13.628 13.082 1.696 1.00 62.43 H new HETATM 0 HG2 DAB A 7 12.422 11.821 1.859 1.00 62.43 H new HETATM 0 HD2 DAB A 7 13.220 11.961 -0.575 1.00 0.14 H new HETATM 0 HD1 DAB A 7 11.939 13.174 -0.677 1.00 0.14 H new HETATM 0 HB3 DAB A 7 10.654 13.640 1.404 1.00 21.13 H new HETATM 0 HB2 DAB A 7 11.944 14.812 1.585 1.00 21.13 H new HETATM 0 HA DAB A 7 12.250 14.170 3.940 1.00 63.35 H new HETATM 126 N 4FO A 8 9.173 14.577 4.416 1.00 40.54 N HETATM 127 CA 4FO A 8 8.021 15.449 4.689 1.00 54.33 C HETATM 128 C 4FO A 8 7.041 15.445 3.521 1.00 10.31 C HETATM 129 O 4FO A 8 7.039 16.377 2.716 1.00 12.24 O HETATM 130 CB 4FO A 8 7.304 15.022 5.996 1.00 23.41 C HETATM 131 CG 4FO A 8 8.069 15.163 7.337 1.00 41.33 C HETATM 132 NZ 4FO A 8 7.180 14.949 8.547 1.00 22.45 N ATOM 142 N PHE A 9 6.210 14.412 3.433 1.00 14.33 N ATOM 143 CA PHE A 9 5.226 14.312 2.362 1.00 73.33 C ATOM 144 C PHE A 9 3.808 14.435 2.912 1.00 52.01 C ATOM 145 O PHE A 9 3.044 13.471 2.907 1.00 33.55 O ATOM 146 CB PHE A 9 5.383 12.983 1.619 1.00 11.21 C ATOM 147 CG PHE A 9 5.607 11.810 2.530 1.00 2.21 C ATOM 148 CD1 PHE A 9 6.879 11.503 2.986 1.00 42.33 C ATOM 149 CD2 PHE A 9 4.546 11.014 2.930 1.00 0.23 C ATOM 150 CE1 PHE A 9 7.089 10.425 3.824 1.00 20.24 C ATOM 151 CE2 PHE A 9 4.750 9.935 3.769 1.00 33.21 C ATOM 152 CZ PHE A 9 6.023 9.639 4.216 1.00 71.03 C ATOM 0 H PHE A 9 6.198 13.632 4.091 1.00 14.33 H new ATOM 0 HA PHE A 9 5.399 15.133 1.666 1.00 73.33 H new ATOM 0 HB2 PHE A 9 4.490 12.803 1.021 1.00 11.21 H new ATOM 0 HB3 PHE A 9 6.221 13.060 0.926 1.00 11.21 H new ATOM 0 HD1 PHE A 9 7.716 12.114 2.683 1.00 42.33 H new ATOM 0 HD2 PHE A 9 3.549 11.239 2.582 1.00 0.23 H new ATOM 0 HE1 PHE A 9 8.086 10.197 4.172 1.00 20.24 H new ATOM 0 HE2 PHE A 9 3.914 9.323 4.075 1.00 33.21 H new ATOM 0 HZ PHE A 9 6.184 8.795 4.870 1.00 71.03 H new ATOM 162 N GLU A 10 3.465 15.629 3.386 1.00 71.15 N ATOM 163 CA GLU A 10 2.140 15.878 3.941 1.00 74.14 C ATOM 164 C GLU A 10 1.661 14.685 4.763 1.00 24.02 C ATOM 165 O GLU A 10 0.500 14.285 4.681 1.00 51.32 O ATOM 166 CB GLU A 10 1.140 16.172 2.820 1.00 1.31 C ATOM 167 CG GLU A 10 0.957 15.018 1.849 1.00 44.33 C ATOM 168 CD GLU A 10 -0.174 15.256 0.867 1.00 23.50 C ATOM 169 OE1 GLU A 10 -1.225 15.780 1.290 1.00 51.40 O ATOM 170 OE2 GLU A 10 -0.008 14.916 -0.323 1.00 40.52 O ATOM 0 H GLU A 10 4.086 16.438 3.397 1.00 71.15 H new ATOM 0 HA GLU A 10 2.207 16.746 4.597 1.00 74.14 H new ATOM 0 HB2 GLU A 10 0.175 16.421 3.262 1.00 1.31 H new ATOM 0 HB3 GLU A 10 1.474 17.051 2.268 1.00 1.31 H new ATOM 0 HG2 GLU A 10 1.884 14.861 1.298 1.00 44.33 H new ATOM 0 HG3 GLU A 10 0.760 14.104 2.409 1.00 44.33 H new ATOM 177 N VAL A 11 2.566 14.120 5.557 1.00 60.25 N ATOM 178 CA VAL A 11 2.238 12.973 6.395 1.00 52.11 C ATOM 179 C VAL A 11 1.010 13.254 7.253 1.00 34.54 C ATOM 180 O VAL A 11 0.702 14.337 7.676 1.00 20.01 O ATOM 181 CB VAL A 11 3.415 12.593 7.312 1.00 65.21 C ATOM 182 CG1 VAL A 11 4.600 12.110 6.488 1.00 13.41 C ATOM 183 CG2 VAL A 11 3.810 13.772 8.188 1.00 21.13 C ATOM 0 H VAL A 11 3.532 14.438 5.637 1.00 60.25 H new ATOM 0 HA VAL A 11 2.027 12.140 5.724 1.00 52.11 H new ATOM 0 HB VAL A 11 3.098 11.777 7.962 1.00 65.21 H new ATOM 0 HG11 VAL A 11 5.422 11.846 7.153 1.00 13.41 H new ATOM 0 HG12 VAL A 11 4.307 11.235 5.908 1.00 13.41 H new ATOM 0 HG13 VAL A 11 4.920 12.903 5.812 1.00 13.41 H new ATOM 0 HG21 VAL A 11 4.643 13.485 8.830 1.00 21.13 H new ATOM 0 HG22 VAL A 11 4.109 14.610 7.558 1.00 21.13 H new ATOM 0 HG23 VAL A 11 2.961 14.067 8.805 1.00 21.13 H new HETATM 193 N 28J A 12 0.224 12.181 7.546 1.00 4.53 N HETATM 194 CA 28J A 12 -1.052 12.280 8.265 1.00 33.42 C HETATM 195 CB 28J A 12 -0.823 12.647 9.750 1.00 63.43 C HETATM 196 CG2 28J A 12 -2.151 12.657 10.526 1.00 2.31 C HETATM 197 CG1 28J A 12 0.211 11.696 10.389 1.00 21.14 C HETATM 198 CD1 28J A 12 -0.315 10.275 10.632 1.00 10.01 C HETATM 199 C 28J A 12 -1.898 11.019 8.085 1.00 71.32 C HETATM 200 O 28J A 12 -1.385 9.908 7.958 1.00 63.43 O ATOM 212 N ALA A 13 -3.213 11.214 8.078 1.00 23.50 N ATOM 213 CA ALA A 13 -4.148 10.107 7.915 1.00 0.51 C ATOM 214 C ALA A 13 -4.100 9.552 6.496 1.00 41.44 C ATOM 215 O ALA A 13 -4.518 8.416 6.280 1.00 64.24 O ATOM 216 CB ALA A 13 -5.560 10.555 8.261 1.00 13.33 C ATOM 0 H ALA A 13 -3.655 12.127 8.183 1.00 23.50 H new ATOM 0 HA ALA A 13 -3.853 9.311 8.598 1.00 0.51 H new ATOM 0 HB1 ALA A 13 -6.248 9.719 8.135 1.00 13.33 H new ATOM 0 HB2 ALA A 13 -5.590 10.897 9.296 1.00 13.33 H new ATOM 0 HB3 ALA A 13 -5.855 11.370 7.601 1.00 13.33 H new TER 222 ALA A 13