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 -59:sc= 0.498! USER MOD ----------------------------------------------------------------- HETATM 1 N 4N3 A 1 3.883 0.545 2.503 1.00 41.32 N HETATM 2 CA 4N3 A 1 5.085 1.351 2.682 1.00 14.21 C HETATM 3 CB 4N3 A 1 5.319 1.687 4.167 1.00 52.45 C HETATM 4 CG1 4N3 A 1 4.242 2.634 4.676 1.00 31.00 C HETATM 5 CG2 4N3 A 1 6.703 2.286 4.366 1.00 64.41 C HETATM 6 C 4N3 A 1 5.002 2.648 1.886 1.00 74.43 C HETATM 7 O 4N3 A 1 4.038 3.369 1.829 1.00 22.13 O HETATM 8 CO1 4N3 A 1 3.693 -0.192 1.413 1.00 21.11 C HETATM 9 O2 4N3 A 1 4.620 -0.669 0.758 1.00 72.11 O HETATM 10 CD 4N3 A 1 2.230 -0.433 0.996 1.00 41.31 C HETATM 11 CE 4N3 A 1 2.192 -1.036 -0.420 1.00 64.15 C HETATM 12 CF 4N3 A 1 2.264 0.096 -1.463 1.00 70.21 C HETATM 13 CH 4N3 A 1 3.738 0.398 -1.791 1.00 30.33 C HETATM 14 CI 4N3 A 1 3.836 1.006 -3.202 1.00 45.43 C HETATM 15 CJ 4N3 A 1 3.993 -0.124 -4.237 1.00 14.51 C HETATM 16 CK 4N3 A 1 5.486 -0.459 -4.410 1.00 11.52 C HETATM 41 N 4FO A 2 6.119 2.998 1.191 1.00 51.21 N HETATM 42 CA 4FO A 2 6.271 4.261 0.452 1.00 35.31 C HETATM 43 C 4FO A 2 6.764 5.376 1.367 1.00 62.52 C HETATM 44 O 4FO A 2 6.262 6.497 1.296 1.00 23.54 O HETATM 45 CB 4FO A 2 7.233 4.083 -0.751 1.00 25.44 C HETATM 46 CG 4FO A 2 8.606 3.406 -0.503 1.00 75.41 C HETATM 47 NZ 4FO A 2 9.594 3.650 -1.628 1.00 4.34 N ATOM 57 N GLY A 3 7.746 5.074 2.212 1.00 51.33 N ATOM 58 CA GLY A 3 8.284 6.078 3.112 1.00 72.52 C ATOM 59 C GLY A 3 9.799 6.084 3.133 1.00 5.31 C ATOM 60 O GLY A 3 10.442 5.598 2.203 1.00 43.34 O ATOM 0 H GLY A 3 8.178 4.153 2.289 1.00 51.33 H new ATOM 0 HA2 GLY A 3 7.924 7.062 2.811 1.00 72.52 H new ATOM 0 HA3 GLY A 3 7.910 5.896 4.120 1.00 72.52 H new HETATM 64 N DSN A 4 10.372 6.638 4.197 1.00 3.10 N HETATM 65 CA DSN A 4 11.822 6.705 4.337 1.00 63.43 C HETATM 66 C DSN A 4 12.295 8.153 4.410 1.00 1.24 C HETATM 67 O DSN A 4 13.382 8.488 3.938 1.00 32.53 O HETATM 68 CB DSN A 4 12.271 5.946 5.587 1.00 33.41 C HETATM 69 OG DSN A 4 11.727 6.527 6.759 1.00 12.42 O HETATM 0 HG DSN A 4 12.027 6.023 7.544 1.00 12.42 H new HETATM 0 HB3 DSN A 4 11.959 4.904 5.515 1.00 33.41 H new HETATM 0 HB2 DSN A 4 13.359 5.949 5.647 1.00 33.41 H new HETATM 0 HA DSN A 4 12.268 6.239 3.458 1.00 63.43 H new HETATM 75 N DTR A 5 11.471 9.008 5.006 1.00 63.13 N HETATM 76 CA DTR A 5 11.804 10.421 5.142 1.00 43.42 C HETATM 77 CB DTR A 5 11.895 10.805 6.620 1.00 53.13 C HETATM 78 CG DTR A 5 10.599 11.306 7.184 1.00 65.04 C HETATM 79 CD1 DTR A 5 9.390 10.673 7.147 1.00 61.35 C HETATM 80 NE1 DTR A 5 8.437 11.442 7.769 1.00 1.50 N HETATM 81 CE2 DTR A 5 9.022 12.596 8.221 1.00 62.41 C HETATM 82 CZ2 DTR A 5 8.470 13.675 8.906 1.00 45.03 C HETATM 83 CH2 DTR A 5 9.303 14.709 9.237 1.00 10.31 C HETATM 84 CZ3 DTR A 5 10.663 14.685 8.902 1.00 62.25 C HETATM 85 CE3 DTR A 5 11.212 13.614 8.222 1.00 42.44 C HETATM 86 CD2 DTR A 5 10.386 12.544 7.870 1.00 34.14 C HETATM 87 C DTR A 5 10.770 11.294 4.440 1.00 43.45 C HETATM 88 O DTR A 5 9.821 10.789 3.840 1.00 24.44 O HETATM 0 HZ3 DTR A 5 11.299 15.525 9.182 1.00 62.25 H new HETATM 0 HZ2 DTR A 5 7.412 13.695 9.169 1.00 45.03 H new HETATM 0 HH2 DTR A 5 8.900 15.569 9.772 1.00 10.31 H new HETATM 0 HE3 DTR A 5 12.271 13.605 7.965 1.00 42.44 H new HETATM 0 HE1 DTR A 5 7.453 11.194 7.877 1.00 1.50 H new HETATM 0 HD1 DTR A 5 9.208 9.700 6.691 1.00 61.35 H new HETATM 0 HB3 DTR A 5 12.222 9.938 7.194 1.00 53.13 H new HETATM 0 HB2 DTR A 5 12.658 11.574 6.742 1.00 53.13 H new HETATM 0 HA DTR A 5 12.773 10.587 4.670 1.00 43.42 H new ATOM 99 N SER A 6 10.960 12.608 4.517 1.00 31.34 N ATOM 100 CA SER A 6 10.040 13.551 3.892 1.00 45.10 C ATOM 101 C SER A 6 10.439 13.820 2.444 1.00 24.30 C ATOM 102 O SER A 6 11.188 14.690 2.078 1.00 72.11 O ATOM 103 CB SER A 6 10.012 14.864 4.677 1.00 54.12 C ATOM 104 OG SER A 6 9.744 15.963 3.823 1.00 71.11 O ATOM 0 H SER A 6 11.742 13.043 5.006 1.00 31.34 H new ATOM 0 HA SER A 6 9.044 13.109 3.900 1.00 45.10 H new ATOM 0 HB2 SER A 6 9.251 14.810 5.455 1.00 54.12 H new ATOM 0 HB3 SER A 6 10.969 15.013 5.177 1.00 54.12 H new ATOM 0 HG SER A 6 10.431 16.010 3.125 1.00 71.11 H new HETATM 110 N DAB A 7 9.892 12.996 1.508 1.00 20.54 N HETATM 111 CA DAB A 7 10.070 13.159 0.058 1.00 73.13 C HETATM 112 C DAB A 7 8.756 13.534 -0.617 1.00 54.30 C HETATM 113 O DAB A 7 8.654 13.872 -1.769 1.00 43.10 O HETATM 114 CB DAB A 7 10.652 11.868 -0.574 1.00 71.24 C HETATM 115 CG DAB A 7 12.127 11.500 -0.274 1.00 21.41 C HETATM 116 ND DAB A 7 12.523 10.148 -0.838 1.00 24.12 N HETATM 0 HG3 DAB A 7 12.780 12.267 -0.690 1.00 21.41 H new HETATM 0 HG2 DAB A 7 12.284 11.499 0.805 1.00 21.41 H new HETATM 0 HD2 DAB A 7 13.471 9.797 -0.704 1.00 24.12 H new HETATM 0 HD1 DAB A 7 11.841 9.590 -1.351 1.00 24.12 H new HETATM 0 HB3 DAB A 7 10.030 11.032 -0.254 1.00 71.24 H new HETATM 0 HB2 DAB A 7 10.544 11.950 -1.656 1.00 71.24 H new HETATM 0 HA DAB A 7 10.779 13.972 -0.101 1.00 73.13 H new HETATM 126 N 4FO A 8 7.628 13.469 0.144 1.00 41.02 N HETATM 127 CA 4FO A 8 6.268 13.684 -0.374 1.00 23.54 C HETATM 128 C 4FO A 8 5.494 12.372 -0.441 1.00 41.44 C HETATM 129 O 4FO A 8 5.218 11.877 -1.534 1.00 34.20 O HETATM 130 CB 4FO A 8 5.505 14.717 0.495 1.00 3.03 C HETATM 131 CG 4FO A 8 6.238 16.019 0.906 1.00 10.54 C HETATM 132 NZ 4FO A 8 6.918 15.911 2.258 1.00 24.12 N ATOM 142 N PHE A 9 5.139 11.820 0.714 1.00 61.21 N ATOM 143 CA PHE A 9 4.388 10.571 0.765 1.00 20.11 C ATOM 144 C PHE A 9 3.029 10.781 1.426 1.00 75.54 C ATOM 145 O PHE A 9 2.523 9.900 2.122 1.00 43.55 O ATOM 146 CB PHE A 9 5.179 9.506 1.528 1.00 43.24 C ATOM 147 CG PHE A 9 5.412 9.851 2.971 1.00 74.01 C ATOM 148 CD1 PHE A 9 6.390 10.763 3.330 1.00 4.41 C ATOM 149 CD2 PHE A 9 4.651 9.262 3.969 1.00 44.15 C ATOM 150 CE1 PHE A 9 6.607 11.083 4.657 1.00 15.34 C ATOM 151 CE2 PHE A 9 4.863 9.578 5.297 1.00 13.33 C ATOM 152 CZ PHE A 9 5.842 10.489 5.642 1.00 22.02 C ATOM 0 H PHE A 9 5.359 12.218 1.627 1.00 61.21 H new ATOM 0 HA PHE A 9 4.227 10.231 -0.258 1.00 20.11 H new ATOM 0 HB2 PHE A 9 4.644 8.558 1.471 1.00 43.24 H new ATOM 0 HB3 PHE A 9 6.141 9.359 1.038 1.00 43.24 H new ATOM 0 HD1 PHE A 9 6.991 11.230 2.564 1.00 4.41 H new ATOM 0 HD2 PHE A 9 3.884 8.549 3.705 1.00 44.15 H new ATOM 0 HE1 PHE A 9 7.373 11.796 4.923 1.00 15.34 H new ATOM 0 HE2 PHE A 9 4.263 9.113 6.065 1.00 13.33 H new ATOM 0 HZ PHE A 9 6.009 10.737 6.680 1.00 22.02 H new ATOM 162 N GLU A 10 2.443 11.953 1.202 1.00 60.11 N ATOM 163 CA GLU A 10 1.143 12.279 1.776 1.00 20.35 C ATOM 164 C GLU A 10 1.216 12.318 3.300 1.00 21.02 C ATOM 165 O GLU A 10 0.591 11.507 3.984 1.00 1.20 O ATOM 166 CB GLU A 10 0.094 11.258 1.331 1.00 34.04 C ATOM 167 CG GLU A 10 0.127 10.960 -0.158 1.00 44.42 C ATOM 168 CD GLU A 10 -1.123 10.250 -0.640 1.00 1.42 C ATOM 169 OE1 GLU A 10 -2.009 9.976 0.196 1.00 72.02 O ATOM 170 OE2 GLU A 10 -1.215 9.970 -1.853 1.00 63.54 O ATOM 0 H GLU A 10 2.848 12.692 0.627 1.00 60.11 H new ATOM 0 HA GLU A 10 0.853 13.267 1.418 1.00 20.35 H new ATOM 0 HB2 GLU A 10 0.246 10.330 1.882 1.00 34.04 H new ATOM 0 HB3 GLU A 10 -0.896 11.628 1.597 1.00 34.04 H new ATOM 0 HG2 GLU A 10 0.245 11.893 -0.709 1.00 44.42 H new ATOM 0 HG3 GLU A 10 0.999 10.345 -0.382 1.00 44.42 H new ATOM 177 N VAL A 11 1.985 13.267 3.826 1.00 75.23 N ATOM 178 CA VAL A 11 2.140 13.413 5.268 1.00 12.30 C ATOM 179 C VAL A 11 0.880 13.995 5.900 1.00 5.31 C ATOM 180 O VAL A 11 0.503 15.128 5.757 1.00 52.43 O ATOM 181 CB VAL A 11 3.339 14.316 5.615 1.00 60.43 C ATOM 182 CG1 VAL A 11 4.647 13.629 5.252 1.00 32.40 C ATOM 183 CG2 VAL A 11 3.218 15.657 4.907 1.00 31.05 C ATOM 0 H VAL A 11 2.510 13.946 3.275 1.00 75.23 H new ATOM 0 HA VAL A 11 2.317 12.415 5.670 1.00 12.30 H new ATOM 0 HB VAL A 11 3.337 14.497 6.690 1.00 60.43 H new ATOM 0 HG11 VAL A 11 5.483 14.282 5.504 1.00 32.40 H new ATOM 0 HG12 VAL A 11 4.734 12.696 5.808 1.00 32.40 H new ATOM 0 HG13 VAL A 11 4.662 13.417 4.183 1.00 32.40 H new ATOM 0 HG21 VAL A 11 4.073 16.282 5.163 1.00 31.05 H new ATOM 0 HG22 VAL A 11 3.195 15.498 3.829 1.00 31.05 H new ATOM 0 HG23 VAL A 11 2.299 16.153 5.221 1.00 31.05 H new HETATM 193 N 28J A 12 0.152 13.148 6.677 1.00 4.21 N HETATM 194 CA 28J A 12 -1.142 13.501 7.274 1.00 31.31 C HETATM 195 CB 28J A 12 -0.956 14.064 8.702 1.00 1.11 C HETATM 196 CG2 28J A 12 -0.590 12.945 9.692 1.00 30.13 C HETATM 197 CG1 28J A 12 0.089 15.200 8.705 1.00 71.04 C HETATM 198 CD1 28J A 12 0.219 15.924 10.051 1.00 1.40 C HETATM 199 C 28J A 12 -2.126 12.332 7.216 1.00 22.30 C HETATM 200 O 28J A 12 -1.784 11.218 6.820 1.00 34.54 O ATOM 212 N ALA A 13 -3.361 12.608 7.622 1.00 5.33 N ATOM 213 CA ALA A 13 -4.409 11.596 7.625 1.00 61.45 C ATOM 214 C ALA A 13 -5.170 11.591 6.303 1.00 32.32 C ATOM 215 O ALA A 13 -5.817 12.585 5.978 1.00 44.24 O ATOM 216 CB ALA A 13 -5.364 11.828 8.786 1.00 74.34 C ATOM 0 H ALA A 13 -3.660 13.525 7.953 1.00 5.33 H new ATOM 0 HA ALA A 13 -3.938 10.621 7.747 1.00 61.45 H new ATOM 0 HB1 ALA A 13 -6.142 11.064 8.776 1.00 74.34 H new ATOM 0 HB2 ALA A 13 -4.814 11.773 9.726 1.00 74.34 H new ATOM 0 HB3 ALA A 13 -5.821 12.813 8.690 1.00 74.34 H new TER 222 ALA A 13