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 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 Single : A 4 DSN OG : rot 61:sc= 1.17 USER MOD Single : A 6 SER OG : rot 180:sc= -0.104 USER MOD ----------------------------------------------------------------- HETATM 1 N 4N3 A 1 0.181 0.439 3.172 1.00 54.23 N HETATM 2 CA 4N3 A 1 1.158 1.202 3.938 1.00 12.34 C HETATM 3 CB 4N3 A 1 0.472 2.120 4.967 1.00 33.35 C HETATM 4 CG1 4N3 A 1 -0.386 3.162 4.265 1.00 33.13 C HETATM 5 CG2 4N3 A 1 1.507 2.785 5.863 1.00 75.24 C HETATM 6 C 4N3 A 1 2.035 2.049 3.024 1.00 31.12 C HETATM 7 O 4N3 A 1 1.667 2.589 2.012 1.00 21.10 O HETATM 8 CO1 4N3 A 1 -0.311 -0.713 3.617 1.00 12.32 C HETATM 9 O2 4N3 A 1 -1.359 -0.790 4.258 1.00 14.51 O HETATM 10 CD 4N3 A 1 0.503 -1.978 3.288 1.00 4.31 C HETATM 11 CE 4N3 A 1 0.768 -2.039 1.772 1.00 14.22 C HETATM 12 CF 4N3 A 1 2.084 -1.306 1.450 1.00 22.53 C HETATM 13 CH 4N3 A 1 2.510 -1.630 0.006 1.00 23.14 C HETATM 14 CI 4N3 A 1 3.304 -2.950 -0.012 1.00 23.15 C HETATM 15 CJ 4N3 A 1 3.292 -3.535 -1.436 1.00 43.22 C HETATM 16 CK 4N3 A 1 4.373 -4.626 -1.552 1.00 73.32 C HETATM 41 N 4FO A 2 3.335 2.193 3.403 1.00 32.45 N HETATM 42 CA 4FO A 2 4.307 3.054 2.714 1.00 55.43 C HETATM 43 C 4FO A 2 5.013 3.980 3.697 1.00 45.12 C HETATM 44 O 4FO A 2 4.530 4.179 4.811 1.00 63.14 O HETATM 45 CB 4FO A 2 5.342 2.203 1.934 1.00 73.50 C HETATM 46 CG 4FO A 2 6.490 1.528 2.727 1.00 12.34 C HETATM 47 NZ 4FO A 2 7.820 2.238 2.557 1.00 13.41 N ATOM 57 N GLY A 3 6.143 4.549 3.286 1.00 22.24 N ATOM 58 CA GLY A 3 6.877 5.452 4.154 1.00 53.13 C ATOM 59 C GLY A 3 8.367 5.436 3.880 1.00 44.35 C ATOM 60 O GLY A 3 9.176 5.481 4.806 1.00 3.52 O ATOM 0 H GLY A 3 6.563 4.401 2.368 1.00 22.24 H new ATOM 0 HA2 GLY A 3 6.498 6.465 4.023 1.00 53.13 H new ATOM 0 HA3 GLY A 3 6.699 5.177 5.194 1.00 53.13 H new HETATM 64 N DSN A 4 8.732 5.370 2.603 1.00 1.30 N HETATM 65 CA DSN A 4 10.136 5.350 2.209 1.00 0.52 C HETATM 66 C DSN A 4 10.868 6.577 2.745 1.00 11.12 C HETATM 67 O DSN A 4 12.076 6.539 2.980 1.00 52.35 O HETATM 68 CB DSN A 4 10.812 4.076 2.718 1.00 4.12 C HETATM 69 OG DSN A 4 11.332 4.261 4.024 1.00 60.04 O HETATM 0 HG DSN A 4 10.601 4.480 4.639 1.00 60.04 H new HETATM 0 HB3 DSN A 4 10.094 3.256 2.722 1.00 4.12 H new HETATM 0 HB2 DSN A 4 11.617 3.792 2.040 1.00 4.12 H new HETATM 0 HA DSN A 4 10.183 5.367 1.120 1.00 0.52 H new HETATM 75 N DTR A 5 10.127 7.663 2.937 1.00 65.22 N HETATM 76 CA DTR A 5 10.705 8.902 3.445 1.00 22.33 C HETATM 77 CB DTR A 5 10.930 8.802 4.955 1.00 64.41 C HETATM 78 CG DTR A 5 9.757 9.266 5.763 1.00 54.33 C HETATM 79 CD1 DTR A 5 8.462 8.847 5.644 1.00 43.22 C HETATM 80 NE1 DTR A 5 7.671 9.499 6.558 1.00 0.35 N HETATM 81 CE2 DTR A 5 8.450 10.358 7.288 1.00 13.21 C HETATM 82 CZ2 DTR A 5 8.106 11.227 8.320 1.00 33.14 C HETATM 83 CH2 DTR A 5 9.104 11.979 8.876 1.00 3.25 C HETATM 84 CZ3 DTR A 5 10.427 11.880 8.426 1.00 64.22 C HETATM 85 CE3 DTR A 5 10.770 11.018 7.401 1.00 4.32 C HETATM 86 CD2 DTR A 5 9.771 10.237 6.815 1.00 51.54 C HETATM 87 C DTR A 5 9.805 10.091 3.131 1.00 11.41 C HETATM 88 O DTR A 5 8.762 9.941 2.494 1.00 45.43 O HETATM 0 HZ3 DTR A 5 11.199 12.493 8.892 1.00 64.22 H new HETATM 0 HZ2 DTR A 5 7.078 11.305 8.672 1.00 33.14 H new HETATM 0 HH2 DTR A 5 8.865 12.669 9.685 1.00 3.25 H new HETATM 0 HE3 DTR A 5 11.802 10.949 7.056 1.00 4.32 H new HETATM 0 HE1 DTR A 5 6.667 9.365 6.675 1.00 0.35 H new HETATM 0 HD1 DTR A 5 8.109 8.104 4.929 1.00 43.22 H new HETATM 0 HB3 DTR A 5 11.154 7.767 5.214 1.00 64.41 H new HETATM 0 HB2 DTR A 5 11.805 9.394 5.225 1.00 64.41 H new HETATM 0 HA DTR A 5 11.664 9.056 2.951 1.00 22.33 H new ATOM 99 N SER A 6 10.214 11.273 3.582 1.00 34.02 N ATOM 100 CA SER A 6 9.441 12.488 3.352 1.00 11.00 C ATOM 101 C SER A 6 9.774 13.094 1.992 1.00 2.32 C ATOM 102 O SER A 6 10.736 13.780 1.752 1.00 33.42 O ATOM 103 CB SER A 6 9.714 13.508 4.459 1.00 53.53 C ATOM 104 OG SER A 6 9.799 14.821 3.932 1.00 0.32 O ATOM 0 H SER A 6 11.076 11.415 4.109 1.00 34.02 H new ATOM 0 HA SER A 6 8.383 12.225 3.363 1.00 11.00 H new ATOM 0 HB2 SER A 6 8.920 13.462 5.204 1.00 53.53 H new ATOM 0 HB3 SER A 6 10.644 13.256 4.969 1.00 53.53 H new ATOM 0 HG SER A 6 9.973 15.455 4.659 1.00 0.32 H new HETATM 110 N DAB A 7 8.899 12.825 0.985 1.00 60.45 N HETATM 111 CA DAB A 7 8.989 13.402 -0.365 1.00 63.32 C HETATM 112 C DAB A 7 7.604 13.669 -0.941 1.00 52.12 C HETATM 113 O DAB A 7 7.354 13.717 -2.119 1.00 1.41 O HETATM 114 CB DAB A 7 9.796 12.472 -1.309 1.00 22.05 C HETATM 115 CG DAB A 7 11.338 12.423 -1.155 1.00 13.20 C HETATM 116 ND DAB A 7 12.027 11.766 -2.336 1.00 73.40 N HETATM 0 HG3 DAB A 7 11.719 13.437 -1.036 1.00 13.20 H new HETATM 0 HG2 DAB A 7 11.590 11.879 -0.245 1.00 13.20 H new HETATM 0 HD2 DAB A 7 13.043 11.676 -2.348 1.00 73.40 H new HETATM 0 HD1 DAB A 7 11.474 11.414 -3.118 1.00 73.40 H new HETATM 0 HB3 DAB A 7 9.417 11.458 -1.180 1.00 22.05 H new HETATM 0 HB2 DAB A 7 9.574 12.767 -2.335 1.00 22.05 H new HETATM 0 HA DAB A 7 9.514 14.354 -0.285 1.00 63.32 H new HETATM 0 H DAB A 7 7.986 12.657 1.408 1.00 60.45 H new HETATM 126 N 4FO A 8 6.589 13.854 -0.052 1.00 52.14 N HETATM 127 CA 4FO A 8 5.176 14.007 -0.431 1.00 41.03 C HETATM 128 C 4FO A 8 4.606 12.697 -0.963 1.00 51.30 C HETATM 129 O 4FO A 8 4.461 12.536 -2.175 1.00 40.30 O HETATM 130 CB 4FO A 8 4.336 14.514 0.770 1.00 72.33 C HETATM 131 CG 4FO A 8 4.556 15.966 1.264 1.00 43.10 C HETATM 132 NZ 4FO A 8 3.463 16.441 2.202 1.00 11.25 N ATOM 142 N PHE A 9 4.277 11.773 -0.066 1.00 55.44 N ATOM 143 CA PHE A 9 3.714 10.488 -0.464 1.00 41.23 C ATOM 144 C PHE A 9 2.310 10.310 0.105 1.00 74.52 C ATOM 145 O PHE A 9 1.915 9.204 0.475 1.00 42.30 O ATOM 146 CB PHE A 9 4.616 9.345 0.006 1.00 42.22 C ATOM 147 CG PHE A 9 4.792 9.294 1.497 1.00 54.34 C ATOM 148 CD1 PHE A 9 5.696 10.131 2.130 1.00 10.40 C ATOM 149 CD2 PHE A 9 4.052 8.409 2.265 1.00 65.04 C ATOM 150 CE1 PHE A 9 5.860 10.087 3.502 1.00 54.41 C ATOM 151 CE2 PHE A 9 4.211 8.361 3.637 1.00 65.24 C ATOM 152 CZ PHE A 9 5.117 9.200 4.256 1.00 50.11 C ATOM 0 H PHE A 9 4.391 11.890 0.941 1.00 55.44 H new ATOM 0 HA PHE A 9 3.651 10.468 -1.552 1.00 41.23 H new ATOM 0 HB2 PHE A 9 4.197 8.398 -0.335 1.00 42.22 H new ATOM 0 HB3 PHE A 9 5.594 9.448 -0.464 1.00 42.22 H new ATOM 0 HD1 PHE A 9 6.280 10.826 1.545 1.00 10.40 H new ATOM 0 HD2 PHE A 9 3.343 7.750 1.786 1.00 65.04 H new ATOM 0 HE1 PHE A 9 6.568 10.745 3.983 1.00 54.41 H new ATOM 0 HE2 PHE A 9 3.627 7.668 4.225 1.00 65.24 H new ATOM 0 HZ PHE A 9 5.244 9.162 5.328 1.00 50.11 H new ATOM 162 N GLU A 10 1.561 11.406 0.171 1.00 34.24 N ATOM 163 CA GLU A 10 0.201 11.370 0.697 1.00 52.34 C ATOM 164 C GLU A 10 0.196 10.967 2.168 1.00 23.33 C ATOM 165 O GLU A 10 -0.426 9.976 2.550 1.00 72.51 O ATOM 166 CB GLU A 10 -0.657 10.396 -0.113 1.00 53.23 C ATOM 167 CG GLU A 10 -0.526 10.574 -1.617 1.00 10.44 C ATOM 168 CD GLU A 10 -0.832 11.990 -2.065 1.00 51.21 C ATOM 169 OE1 GLU A 10 -1.995 12.421 -1.915 1.00 62.04 O ATOM 170 OE2 GLU A 10 0.090 12.667 -2.566 1.00 0.02 O ATOM 0 H GLU A 10 1.872 12.329 -0.133 1.00 34.24 H new ATOM 0 HA GLU A 10 -0.220 12.372 0.612 1.00 52.34 H new ATOM 0 HB2 GLU A 10 -0.378 9.375 0.149 1.00 53.23 H new ATOM 0 HB3 GLU A 10 -1.702 10.524 0.170 1.00 53.23 H new ATOM 0 HG2 GLU A 10 0.486 10.311 -1.924 1.00 10.44 H new ATOM 0 HG3 GLU A 10 -1.202 9.883 -2.121 1.00 10.44 H new ATOM 177 N VAL A 11 0.896 11.742 2.991 1.00 62.14 N ATOM 178 CA VAL A 11 0.973 11.467 4.420 1.00 23.43 C ATOM 179 C VAL A 11 0.299 12.569 5.229 1.00 4.04 C ATOM 180 O VAL A 11 0.514 13.745 5.096 1.00 0.24 O ATOM 181 CB VAL A 11 2.434 11.323 4.886 1.00 23.02 C ATOM 182 CG1 VAL A 11 3.173 12.645 4.742 1.00 63.40 C ATOM 183 CG2 VAL A 11 2.489 10.826 6.323 1.00 15.51 C ATOM 0 H VAL A 11 1.418 12.566 2.692 1.00 62.14 H new ATOM 0 HA VAL A 11 0.451 10.525 4.590 1.00 23.43 H new ATOM 0 HB VAL A 11 2.928 10.587 4.252 1.00 23.02 H new ATOM 0 HG11 VAL A 11 4.203 12.524 5.076 1.00 63.40 H new ATOM 0 HG12 VAL A 11 3.164 12.955 3.697 1.00 63.40 H new ATOM 0 HG13 VAL A 11 2.681 13.405 5.350 1.00 63.40 H new ATOM 0 HG21 VAL A 11 3.529 10.730 6.635 1.00 15.51 H new ATOM 0 HG22 VAL A 11 1.979 11.536 6.973 1.00 15.51 H new ATOM 0 HG23 VAL A 11 1.999 9.855 6.391 1.00 15.51 H new HETATM 193 N 28J A 12 -0.605 12.162 6.161 1.00 3.45 N HETATM 194 CA 28J A 12 -1.428 13.085 6.954 1.00 72.34 C HETATM 195 CB 28J A 12 -0.555 13.895 7.940 1.00 54.11 C HETATM 196 CG2 28J A 12 -1.378 15.003 8.620 1.00 4.14 C HETATM 197 CG1 28J A 12 0.112 12.958 8.969 1.00 51.32 C HETATM 198 CD1 28J A 12 1.259 13.610 9.753 1.00 32.32 C HETATM 199 C 28J A 12 -2.587 12.359 7.638 1.00 62.32 C HETATM 200 O 28J A 12 -2.396 11.435 8.428 1.00 4.01 O ATOM 212 N ALA A 13 -3.800 12.798 7.318 1.00 3.23 N ATOM 213 CA ALA A 13 -5.002 12.205 7.890 1.00 52.21 C ATOM 214 C ALA A 13 -6.253 12.699 7.171 1.00 40.20 C ATOM 215 O ALA A 13 -6.136 13.485 6.232 1.00 53.11 O ATOM 216 CB ALA A 13 -5.088 12.516 9.377 1.00 74.11 C ATOM 0 H ALA A 13 -3.976 13.562 6.666 1.00 3.23 H new ATOM 0 HA ALA A 13 -4.942 11.125 7.759 1.00 52.21 H new ATOM 0 HB1 ALA A 13 -5.991 12.067 9.791 1.00 74.11 H new ATOM 0 HB2 ALA A 13 -4.214 12.108 9.885 1.00 74.11 H new ATOM 0 HB3 ALA A 13 -5.121 13.596 9.522 1.00 74.11 H new TER 222 ALA A 13