USER MOD reduce.3.24.130724 H: found=0, std=0, add=58, 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 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 -53:sc= 0.224! USER MOD ----------------------------------------------------------------- HETATM 1 N 4N3 A 1 2.909 1.670 -2.248 1.00 73.45 N HETATM 2 CA 4N3 A 1 3.856 2.548 -1.572 1.00 73.24 C HETATM 3 CB 4N3 A 1 3.205 3.256 -0.370 1.00 12.11 C HETATM 4 CG1 4N3 A 1 2.031 4.111 -0.825 1.00 44.41 C HETATM 5 CG2 4N3 A 1 4.232 4.098 0.373 1.00 35.43 C HETATM 6 C 4N3 A 1 4.411 3.598 -2.527 1.00 60.50 C HETATM 7 O 4N3 A 1 3.750 4.300 -3.250 1.00 23.44 O HETATM 8 CO1 4N3 A 1 3.087 0.353 -2.293 1.00 75.01 C HETATM 9 O2 4N3 A 1 3.843 -0.193 -3.096 1.00 72.32 O HETATM 10 CD 4N3 A 1 2.290 -0.480 -1.272 1.00 34.40 C HETATM 11 CE 4N3 A 1 0.820 -0.578 -1.724 1.00 25.25 C HETATM 12 CF 4N3 A 1 0.724 -1.488 -2.963 1.00 55.53 C HETATM 13 CH 4N3 A 1 0.649 -2.959 -2.515 1.00 15.45 C HETATM 14 CI 4N3 A 1 -0.146 -3.773 -3.553 1.00 14.22 C HETATM 15 CJ 4N3 A 1 0.708 -3.957 -4.821 1.00 55.11 C HETATM 16 CK 4N3 A 1 -0.214 -4.058 -6.051 1.00 35.34 C HETATM 41 N 4FO A 2 5.766 3.735 -2.546 1.00 54.14 N HETATM 42 CA 4FO A 2 6.481 4.762 -3.318 1.00 41.24 C HETATM 43 C 4FO A 2 6.725 6.010 -2.477 1.00 65.53 C HETATM 44 O 4FO A 2 6.974 7.082 -3.026 1.00 1.32 O HETATM 45 CB 4FO A 2 7.823 4.207 -3.863 1.00 73.50 C HETATM 46 CG 4FO A 2 8.825 3.583 -2.859 1.00 32.43 C HETATM 47 NZ 4FO A 2 9.945 2.820 -3.541 1.00 41.22 N ATOM 57 N GLY A 3 6.665 5.869 -1.156 1.00 40.44 N ATOM 58 CA GLY A 3 6.895 7.002 -0.279 1.00 12.30 C ATOM 59 C GLY A 3 8.254 6.952 0.390 1.00 62.54 C ATOM 60 O GLY A 3 9.024 7.910 0.321 1.00 75.02 O ATOM 0 H GLY A 3 6.461 4.991 -0.678 1.00 40.44 H new ATOM 0 HA2 GLY A 3 6.810 7.925 -0.853 1.00 12.30 H new ATOM 0 HA3 GLY A 3 6.118 7.029 0.485 1.00 12.30 H new HETATM 64 N DSN A 4 8.551 5.831 1.040 1.00 74.20 N HETATM 65 CA DSN A 4 9.828 5.658 1.722 1.00 14.05 C HETATM 66 C DSN A 4 9.629 5.569 3.232 1.00 32.25 C HETATM 67 O DSN A 4 10.448 6.063 4.007 1.00 30.54 O HETATM 68 CB DSN A 4 10.535 4.400 1.215 1.00 43.34 C HETATM 69 OG DSN A 4 9.708 3.258 1.355 1.00 44.13 O HETATM 0 HG DSN A 4 10.182 2.468 1.022 1.00 44.13 H new HETATM 0 HB3 DSN A 4 10.807 4.529 0.167 1.00 43.34 H new HETATM 0 HB2 DSN A 4 11.462 4.252 1.769 1.00 43.34 H new HETATM 0 HA DSN A 4 10.449 6.527 1.505 1.00 14.05 H new HETATM 75 N DTR A 5 8.536 4.936 3.642 1.00 33.32 N HETATM 76 CA DTR A 5 8.228 4.781 5.060 1.00 62.05 C HETATM 77 CB DTR A 5 7.044 3.831 5.245 1.00 52.02 C HETATM 78 CG DTR A 5 5.717 4.529 5.246 1.00 23.25 C HETATM 79 CD1 DTR A 5 5.244 5.392 4.300 1.00 70.44 C HETATM 80 NE1 DTR A 5 3.987 5.827 4.646 1.00 25.42 N HETATM 81 CE2 DTR A 5 3.628 5.246 5.834 1.00 54.43 C HETATM 82 CZ2 DTR A 5 2.460 5.377 6.580 1.00 34.33 C HETATM 83 CH2 DTR A 5 2.370 4.668 7.748 1.00 51.24 C HETATM 84 CZ3 DTR A 5 3.414 3.839 8.178 1.00 44.22 C HETATM 85 CE3 DTR A 5 4.574 3.709 7.438 1.00 4.11 C HETATM 86 CD2 DTR A 5 4.694 4.421 6.242 1.00 74.15 C HETATM 87 C DTR A 5 7.919 6.130 5.700 1.00 60.31 C HETATM 88 O DTR A 5 7.984 7.169 5.043 1.00 74.53 O HETATM 0 HZ3 DTR A 5 3.310 3.287 9.112 1.00 44.22 H new HETATM 0 HZ2 DTR A 5 1.646 6.021 6.246 1.00 34.33 H new HETATM 0 HH2 DTR A 5 1.468 4.750 8.355 1.00 51.24 H new HETATM 0 HE3 DTR A 5 5.381 3.062 7.782 1.00 4.11 H new HETATM 0 HE1 DTR A 5 3.415 6.476 4.106 1.00 25.42 H new HETATM 0 HD1 DTR A 5 5.784 5.692 3.402 1.00 70.44 H new HETATM 0 HB3 DTR A 5 7.055 3.088 4.447 1.00 52.02 H new HETATM 0 HB2 DTR A 5 7.163 3.292 6.185 1.00 52.02 H new HETATM 0 HA DTR A 5 9.104 4.358 5.553 1.00 62.05 H new HETATM 0 H DTR A 5 7.983 4.440 2.943 1.00 33.32 H new ATOM 99 N SER A 6 7.583 6.106 6.986 1.00 51.44 N ATOM 100 CA SER A 6 7.260 7.328 7.713 1.00 33.05 C ATOM 101 C SER A 6 8.526 7.999 8.237 1.00 14.24 C ATOM 102 O SER A 6 9.121 7.681 9.236 1.00 75.25 O ATOM 103 CB SER A 6 6.314 7.019 8.876 1.00 41.22 C ATOM 104 OG SER A 6 6.660 7.769 10.027 1.00 12.15 O ATOM 0 H SER A 6 7.527 5.255 7.545 1.00 51.44 H new ATOM 0 HA SER A 6 6.766 8.012 7.023 1.00 33.05 H new ATOM 0 HB2 SER A 6 5.288 7.246 8.585 1.00 41.22 H new ATOM 0 HB3 SER A 6 6.352 5.954 9.107 1.00 41.22 H new ATOM 0 HG SER A 6 7.609 7.634 10.232 1.00 12.15 H new HETATM 110 N DAB A 7 9.002 9.040 7.500 1.00 60.24 N HETATM 111 CA DAB A 7 10.144 9.878 7.894 1.00 2.11 C HETATM 112 C DAB A 7 9.700 11.305 8.193 1.00 12.02 C HETATM 113 O DAB A 7 10.219 12.023 9.010 1.00 63.51 O HETATM 114 CB DAB A 7 11.237 9.872 6.794 1.00 43.31 C HETATM 115 CG DAB A 7 12.242 8.692 6.758 1.00 53.40 C HETATM 116 ND DAB A 7 13.238 8.732 7.901 1.00 1.24 N HETATM 0 HG3 DAB A 7 11.692 7.752 6.794 1.00 53.40 H new HETATM 0 HG2 DAB A 7 12.782 8.709 5.811 1.00 53.40 H new HETATM 0 HD2 DAB A 7 13.950 8.006 7.983 1.00 1.24 H new HETATM 0 HD1 DAB A 7 13.196 9.485 8.588 1.00 1.24 H new HETATM 0 HB3 DAB A 7 10.735 9.910 5.827 1.00 43.31 H new HETATM 0 HB2 DAB A 7 11.811 10.794 6.891 1.00 43.31 H new HETATM 0 HA DAB A 7 10.568 9.455 8.805 1.00 2.11 H new HETATM 126 N 4FO A 8 8.650 11.790 7.474 1.00 2.32 N HETATM 127 CA 4FO A 8 8.167 13.177 7.551 1.00 53.13 C HETATM 128 C 4FO A 8 8.020 13.784 6.160 1.00 2.44 C HETATM 129 O 4FO A 8 8.780 14.683 5.798 1.00 24.50 O HETATM 130 CB 4FO A 8 6.820 13.249 8.316 1.00 13.11 C HETATM 131 CG 4FO A 8 6.799 12.843 9.812 1.00 55.52 C HETATM 132 NZ 4FO A 8 7.108 14.002 10.741 1.00 43.42 N ATOM 142 N PHE A 9 7.047 13.307 5.392 1.00 71.11 N ATOM 143 CA PHE A 9 6.812 13.822 4.048 1.00 34.00 C ATOM 144 C PHE A 9 5.370 14.296 3.892 1.00 13.31 C ATOM 145 O PHE A 9 4.780 14.178 2.819 1.00 74.01 O ATOM 146 CB PHE A 9 7.122 12.746 3.005 1.00 1.31 C ATOM 147 CG PHE A 9 6.199 11.563 3.071 1.00 52.43 C ATOM 148 CD1 PHE A 9 6.328 10.622 4.079 1.00 12.33 C ATOM 149 CD2 PHE A 9 5.202 11.392 2.123 1.00 3.43 C ATOM 150 CE1 PHE A 9 5.480 9.533 4.143 1.00 74.22 C ATOM 151 CE2 PHE A 9 4.351 10.305 2.182 1.00 51.30 C ATOM 152 CZ PHE A 9 4.491 9.374 3.192 1.00 35.32 C ATOM 0 H PHE A 9 6.408 12.565 5.677 1.00 71.11 H new ATOM 0 HA PHE A 9 7.475 14.673 3.891 1.00 34.00 H new ATOM 0 HB2 PHE A 9 7.063 13.188 2.010 1.00 1.31 H new ATOM 0 HB3 PHE A 9 8.148 12.404 3.141 1.00 1.31 H new ATOM 0 HD1 PHE A 9 7.101 10.741 4.824 1.00 12.33 H new ATOM 0 HD2 PHE A 9 5.089 12.116 1.330 1.00 3.43 H new ATOM 0 HE1 PHE A 9 5.590 8.807 4.935 1.00 74.22 H new ATOM 0 HE2 PHE A 9 3.577 10.184 1.439 1.00 51.30 H new ATOM 0 HZ PHE A 9 3.828 8.523 3.238 1.00 35.32 H new ATOM 162 N GLU A 10 4.809 14.833 4.972 1.00 64.22 N ATOM 163 CA GLU A 10 3.436 15.324 4.955 1.00 24.52 C ATOM 164 C GLU A 10 2.455 14.185 4.694 1.00 33.33 C ATOM 165 O GLU A 10 1.741 14.183 3.691 1.00 32.14 O ATOM 166 CB GLU A 10 3.272 16.408 3.888 1.00 33.22 C ATOM 167 CG GLU A 10 2.033 17.267 4.079 1.00 32.52 C ATOM 168 CD GLU A 10 2.283 18.459 4.981 1.00 2.52 C ATOM 169 OE1 GLU A 10 3.271 18.428 5.745 1.00 60.11 O ATOM 170 OE2 GLU A 10 1.492 19.424 4.924 1.00 61.20 O ATOM 0 H GLU A 10 5.284 14.939 5.868 1.00 64.22 H new ATOM 0 HA GLU A 10 3.217 15.752 5.933 1.00 24.52 H new ATOM 0 HB2 GLU A 10 4.153 17.049 3.895 1.00 33.22 H new ATOM 0 HB3 GLU A 10 3.229 15.936 2.906 1.00 33.22 H new ATOM 0 HG2 GLU A 10 1.686 17.618 3.107 1.00 32.52 H new ATOM 0 HG3 GLU A 10 1.234 16.657 4.502 1.00 32.52 H new ATOM 177 N VAL A 11 2.425 13.216 5.605 1.00 43.44 N ATOM 178 CA VAL A 11 1.532 12.072 5.475 1.00 73.35 C ATOM 179 C VAL A 11 0.076 12.489 5.647 1.00 75.13 C ATOM 180 O VAL A 11 -0.329 13.223 6.509 1.00 34.03 O ATOM 181 CB VAL A 11 1.866 10.978 6.506 1.00 4.34 C ATOM 182 CG1 VAL A 11 3.285 10.467 6.302 1.00 15.43 C ATOM 183 CG2 VAL A 11 1.679 11.506 7.921 1.00 65.12 C ATOM 0 H VAL A 11 3.010 13.202 6.441 1.00 43.44 H new ATOM 0 HA VAL A 11 1.676 11.671 4.472 1.00 73.35 H new ATOM 0 HB VAL A 11 1.180 10.143 6.360 1.00 4.34 H new ATOM 0 HG11 VAL A 11 3.503 9.695 7.040 1.00 15.43 H new ATOM 0 HG12 VAL A 11 3.381 10.049 5.300 1.00 15.43 H new ATOM 0 HG13 VAL A 11 3.989 11.291 6.420 1.00 15.43 H new ATOM 0 HG21 VAL A 11 1.919 10.720 8.637 1.00 65.12 H new ATOM 0 HG22 VAL A 11 2.340 12.358 8.082 1.00 65.12 H new ATOM 0 HG23 VAL A 11 0.644 11.819 8.059 1.00 65.12 H new HETATM 193 N 28J A 12 -0.806 11.978 4.745 1.00 61.41 N HETATM 194 CA 28J A 12 -2.224 12.355 4.689 1.00 71.31 C HETATM 195 CB 28J A 12 -2.403 13.729 4.004 1.00 42.33 C HETATM 196 CG2 28J A 12 -2.055 14.875 4.969 1.00 13.34 C HETATM 197 CG1 28J A 12 -1.573 13.799 2.704 1.00 10.13 C HETATM 198 CD1 28J A 12 -2.009 14.915 1.745 1.00 32.41 C HETATM 199 C 28J A 12 -2.880 12.284 6.068 1.00 10.22 C HETATM 200 O 28J A 12 -2.335 11.720 7.016 1.00 4.44 O ATOM 212 N ALA A 13 -4.068 12.873 6.162 1.00 22.14 N ATOM 213 CA ALA A 13 -4.816 12.888 7.413 1.00 4.35 C ATOM 214 C ALA A 13 -6.176 12.220 7.248 1.00 55.51 C ATOM 215 O ALA A 13 -7.145 12.902 6.916 1.00 41.33 O ATOM 216 CB ALA A 13 -4.983 14.317 7.910 1.00 35.44 C ATOM 0 H ALA A 13 -4.533 13.346 5.387 1.00 22.14 H new ATOM 0 HA ALA A 13 -4.251 12.321 8.153 1.00 4.35 H new ATOM 0 HB1 ALA A 13 -5.543 14.314 8.845 1.00 35.44 H new ATOM 0 HB2 ALA A 13 -4.002 14.761 8.077 1.00 35.44 H new ATOM 0 HB3 ALA A 13 -5.524 14.901 7.165 1.00 35.44 H new TER 222 ALA A 13