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 54:sc= 0.818 USER MOD Single : A 6 SER OG : rot 180:sc= -0.327 USER MOD ----------------------------------------------------------------- HETATM 1 N 4N3 A 1 -0.108 1.790 1.127 1.00 53.12 N HETATM 2 CA 4N3 A 1 0.625 2.300 2.279 1.00 65.42 C HETATM 3 CB 4N3 A 1 -0.173 3.392 3.015 1.00 63.23 C HETATM 4 CG1 4N3 A 1 -0.546 4.516 2.059 1.00 25.13 C HETATM 5 CG2 4N3 A 1 0.621 3.927 4.197 1.00 42.41 C HETATM 6 C 4N3 A 1 1.977 2.866 1.863 1.00 5.44 C HETATM 7 O 4N3 A 1 2.185 3.510 0.867 1.00 42.35 O HETATM 8 CO1 4N3 A 1 0.492 1.088 0.171 1.00 44.42 C HETATM 9 O2 4N3 A 1 0.394 1.365 -1.025 1.00 33.23 O HETATM 10 CD 4N3 A 1 1.339 -0.112 0.633 1.00 65.34 C HETATM 11 CE 4N3 A 1 0.414 -1.212 1.186 1.00 53.40 C HETATM 12 CF 4N3 A 1 1.154 -2.562 1.171 1.00 22.31 C HETATM 13 CH 4N3 A 1 2.064 -2.661 2.409 1.00 22.05 C HETATM 14 CI 4N3 A 1 3.249 -3.597 2.104 1.00 73.04 C HETATM 15 CJ 4N3 A 1 2.807 -5.060 2.295 1.00 4.14 C HETATM 16 CK 4N3 A 1 2.200 -5.589 0.983 1.00 72.22 C HETATM 41 N 4FO A 2 3.019 2.612 2.703 1.00 51.01 N HETATM 42 CA 4FO A 2 4.372 3.161 2.531 1.00 44.02 C HETATM 43 C 4FO A 2 4.845 3.863 3.799 1.00 72.14 C HETATM 44 O 4FO A 2 5.255 5.021 3.744 1.00 50.42 O HETATM 45 CB 4FO A 2 5.372 2.046 2.127 1.00 75.24 C HETATM 46 CG 4FO A 2 5.470 0.784 3.021 1.00 71.32 C HETATM 47 NZ 4FO A 2 6.476 -0.228 2.504 1.00 51.53 N ATOM 57 N GLY A 3 4.797 3.165 4.930 1.00 41.34 N ATOM 58 CA GLY A 3 5.237 3.752 6.182 1.00 32.21 C ATOM 59 C GLY A 3 6.546 3.163 6.670 1.00 34.11 C ATOM 60 O GLY A 3 7.560 3.228 5.976 1.00 3.03 O ATOM 0 H GLY A 3 4.462 2.204 5.001 1.00 41.34 H new ATOM 0 HA2 GLY A 3 5.352 4.828 6.055 1.00 32.21 H new ATOM 0 HA3 GLY A 3 4.469 3.601 6.940 1.00 32.21 H new HETATM 64 N DSN A 4 6.524 2.588 7.868 1.00 33.31 N HETATM 65 CA DSN A 4 7.717 1.983 8.448 1.00 44.03 C HETATM 66 C DSN A 4 8.398 2.945 9.417 1.00 51.14 C HETATM 67 O DSN A 4 8.981 2.527 10.417 1.00 71.32 O HETATM 68 CB DSN A 4 7.357 0.684 9.170 1.00 20.43 C HETATM 69 OG DSN A 4 8.518 0.030 9.654 1.00 72.04 O HETATM 0 HG DSN A 4 9.038 0.651 10.206 1.00 72.04 H new HETATM 0 HB3 DSN A 4 6.685 0.900 10.000 1.00 20.43 H new HETATM 0 HB2 DSN A 4 6.820 0.023 8.490 1.00 20.43 H new HETATM 0 HA DSN A 4 8.411 1.759 7.638 1.00 44.03 H new HETATM 75 N DTR A 5 8.319 4.235 9.112 1.00 12.31 N HETATM 76 CA DTR A 5 8.927 5.258 9.956 1.00 52.24 C HETATM 77 CB DTR A 5 8.278 5.258 11.341 1.00 50.13 C HETATM 78 CG DTR A 5 7.190 6.279 11.487 1.00 21.52 C HETATM 79 CD1 DTR A 5 6.060 6.386 10.728 1.00 11.22 C HETATM 80 NE1 DTR A 5 5.300 7.445 11.164 1.00 31.22 N HETATM 81 CE2 DTR A 5 5.934 8.043 12.221 1.00 64.34 C HETATM 82 CZ2 DTR A 5 5.560 9.142 12.989 1.00 43.14 C HETATM 83 CH2 DTR A 5 6.401 9.527 13.998 1.00 53.45 C HETATM 84 CZ3 DTR A 5 7.595 8.841 14.252 1.00 64.33 C HETATM 85 CE3 DTR A 5 7.968 7.750 13.490 1.00 23.42 C HETATM 86 CD2 DTR A 5 7.129 7.334 12.453 1.00 22.41 C HETATM 87 C DTR A 5 8.795 6.637 9.319 1.00 3.42 C HETATM 88 O DTR A 5 8.189 6.786 8.258 1.00 13.45 O HETATM 0 HZ3 DTR A 5 8.241 9.173 15.065 1.00 64.33 H new HETATM 0 HZ2 DTR A 5 4.631 9.677 12.794 1.00 43.14 H new HETATM 0 HH2 DTR A 5 6.136 10.385 14.616 1.00 53.45 H new HETATM 0 HE3 DTR A 5 8.900 7.223 13.694 1.00 23.42 H new HETATM 0 HE1 DTR A 5 4.408 7.738 10.765 1.00 31.22 H new HETATM 0 HD1 DTR A 5 5.799 5.729 9.899 1.00 11.22 H new HETATM 0 HB3 DTR A 5 7.867 4.269 11.542 1.00 50.13 H new HETATM 0 HB2 DTR A 5 9.044 5.444 12.094 1.00 50.13 H new HETATM 0 HA DTR A 5 9.987 5.026 10.060 1.00 52.24 H new ATOM 99 N SER A 6 9.367 7.643 9.973 1.00 10.44 N ATOM 100 CA SER A 6 9.310 9.012 9.473 1.00 73.35 C ATOM 101 C SER A 6 10.572 9.357 8.689 1.00 64.31 C ATOM 102 O SER A 6 11.670 9.497 9.164 1.00 4.44 O ATOM 103 CB SER A 6 9.131 9.994 10.631 1.00 14.34 C ATOM 104 OG SER A 6 7.786 10.015 11.080 1.00 64.43 O ATOM 0 H SER A 6 9.875 7.536 10.851 1.00 10.44 H new ATOM 0 HA SER A 6 8.454 9.092 8.803 1.00 73.35 H new ATOM 0 HB2 SER A 6 9.788 9.714 11.454 1.00 14.34 H new ATOM 0 HB3 SER A 6 9.427 10.994 10.313 1.00 14.34 H new ATOM 0 HG SER A 6 7.699 10.649 11.822 1.00 64.43 H new HETATM 110 N DAB A 7 10.420 9.513 7.345 1.00 62.03 N HETATM 111 CA DAB A 7 11.492 9.948 6.437 1.00 61.14 C HETATM 112 C DAB A 7 10.944 10.838 5.327 1.00 33.05 C HETATM 113 O DAB A 7 11.483 11.009 4.264 1.00 54.54 O HETATM 114 CB DAB A 7 12.231 8.726 5.832 1.00 24.35 C HETATM 115 CG DAB A 7 13.043 7.810 6.784 1.00 72.01 C HETATM 116 ND DAB A 7 13.659 6.620 6.072 1.00 2.05 N HETATM 0 HG3 DAB A 7 13.833 8.394 7.256 1.00 72.01 H new HETATM 0 HG2 DAB A 7 12.391 7.453 7.581 1.00 72.01 H new HETATM 0 HD2 DAB A 7 14.217 5.945 6.595 1.00 2.05 H new HETATM 0 HD1 DAB A 7 13.515 6.495 5.070 1.00 2.05 H new HETATM 0 HB3 DAB A 7 11.490 8.106 5.327 1.00 24.35 H new HETATM 0 HB2 DAB A 7 12.912 9.096 5.066 1.00 24.35 H new HETATM 0 HA DAB A 7 12.205 10.531 7.020 1.00 61.14 H new HETATM 0 H DAB A 7 9.459 9.814 7.181 1.00 62.03 H new HETATM 126 N 4FO A 8 9.760 11.467 5.567 1.00 72.25 N HETATM 127 CA 4FO A 8 9.033 12.266 4.569 1.00 14.42 C HETATM 128 C 4FO A 8 8.523 11.391 3.430 1.00 12.14 C HETATM 129 O 4FO A 8 9.128 11.361 2.359 1.00 43.12 O HETATM 130 CB 4FO A 8 7.857 13.033 5.229 1.00 31.13 C HETATM 131 CG 4FO A 8 8.186 14.150 6.252 1.00 21.43 C HETATM 132 NZ 4FO A 8 8.754 15.397 5.601 1.00 62.53 N ATOM 142 N PHE A 9 7.415 10.692 3.655 1.00 51.23 N ATOM 143 CA PHE A 9 6.835 9.830 2.632 1.00 73.02 C ATOM 144 C PHE A 9 5.490 10.375 2.160 1.00 51.12 C ATOM 145 O PHE A 9 4.481 9.671 2.182 1.00 22.30 O ATOM 146 CB PHE A 9 6.661 8.409 3.171 1.00 33.23 C ATOM 147 CG PHE A 9 6.010 8.357 4.524 1.00 74.41 C ATOM 148 CD1 PHE A 9 6.765 8.493 5.677 1.00 45.30 C ATOM 149 CD2 PHE A 9 4.642 8.170 4.642 1.00 13.22 C ATOM 150 CE1 PHE A 9 6.170 8.446 6.923 1.00 15.22 C ATOM 151 CE2 PHE A 9 4.040 8.123 5.886 1.00 62.35 C ATOM 152 CZ PHE A 9 4.805 8.260 7.027 1.00 21.55 C ATOM 0 H PHE A 9 6.901 10.706 4.536 1.00 51.23 H new ATOM 0 HA PHE A 9 7.517 9.808 1.782 1.00 73.02 H new ATOM 0 HB2 PHE A 9 6.062 7.832 2.466 1.00 33.23 H new ATOM 0 HB3 PHE A 9 7.638 7.928 3.228 1.00 33.23 H new ATOM 0 HD1 PHE A 9 7.833 8.638 5.601 1.00 45.30 H new ATOM 0 HD2 PHE A 9 4.039 8.060 3.753 1.00 13.22 H new ATOM 0 HE1 PHE A 9 6.771 8.554 7.814 1.00 15.22 H new ATOM 0 HE2 PHE A 9 2.973 7.979 5.965 1.00 62.35 H new ATOM 0 HZ PHE A 9 4.337 8.222 8.000 1.00 21.55 H new ATOM 162 N GLU A 10 5.485 11.634 1.734 1.00 41.33 N ATOM 163 CA GLU A 10 4.264 12.274 1.258 1.00 44.42 C ATOM 164 C GLU A 10 3.166 12.204 2.314 1.00 34.24 C ATOM 165 O GLU A 10 2.066 11.717 2.051 1.00 30.12 O ATOM 166 CB GLU A 10 3.786 11.612 -0.036 1.00 41.41 C ATOM 167 CG GLU A 10 4.771 11.741 -1.186 1.00 1.22 C ATOM 168 CD GLU A 10 5.823 10.649 -1.178 1.00 0.11 C ATOM 169 OE1 GLU A 10 5.557 9.575 -0.599 1.00 25.30 O ATOM 170 OE2 GLU A 10 6.911 10.868 -1.750 1.00 1.31 O ATOM 0 H GLU A 10 6.312 12.231 1.709 1.00 41.33 H new ATOM 0 HA GLU A 10 4.487 13.322 1.060 1.00 44.42 H new ATOM 0 HB2 GLU A 10 3.599 10.555 0.154 1.00 41.41 H new ATOM 0 HB3 GLU A 10 2.835 12.056 -0.332 1.00 41.41 H new ATOM 0 HG2 GLU A 10 4.227 11.710 -2.130 1.00 1.22 H new ATOM 0 HG3 GLU A 10 5.261 12.713 -1.132 1.00 1.22 H new ATOM 177 N VAL A 11 3.472 12.693 3.512 1.00 51.12 N ATOM 178 CA VAL A 11 2.511 12.687 4.609 1.00 65.42 C ATOM 179 C VAL A 11 1.470 13.786 4.434 1.00 1.30 C ATOM 180 O VAL A 11 1.352 14.739 5.159 1.00 55.03 O ATOM 181 CB VAL A 11 3.211 12.869 5.969 1.00 44.13 C ATOM 182 CG1 VAL A 11 4.047 11.644 6.308 1.00 44.43 C ATOM 183 CG2 VAL A 11 4.069 14.125 5.961 1.00 4.24 C ATOM 0 H VAL A 11 4.378 13.098 3.747 1.00 51.12 H new ATOM 0 HA VAL A 11 2.016 11.716 4.591 1.00 65.42 H new ATOM 0 HB VAL A 11 2.448 12.982 6.739 1.00 44.13 H new ATOM 0 HG11 VAL A 11 4.534 11.791 7.272 1.00 44.43 H new ATOM 0 HG12 VAL A 11 3.403 10.766 6.357 1.00 44.43 H new ATOM 0 HG13 VAL A 11 4.804 11.496 5.538 1.00 44.43 H new ATOM 0 HG21 VAL A 11 4.556 14.239 6.929 1.00 4.24 H new ATOM 0 HG22 VAL A 11 4.826 14.044 5.181 1.00 4.24 H new ATOM 0 HG23 VAL A 11 3.440 14.994 5.767 1.00 4.24 H new HETATM 193 N 28J A 12 0.628 13.653 3.373 1.00 22.54 N HETATM 194 CA 28J A 12 -0.361 14.666 2.986 1.00 11.44 C HETATM 195 CB 28J A 12 0.315 15.841 2.242 1.00 60.12 C HETATM 196 CG2 28J A 12 1.013 16.791 3.230 1.00 21.24 C HETATM 197 CG1 28J A 12 1.287 15.313 1.166 1.00 24.40 C HETATM 198 CD1 28J A 12 0.621 14.429 0.103 1.00 30.33 C HETATM 199 C 28J A 12 -1.200 15.120 4.182 1.00 63.42 C HETATM 200 O 28J A 12 -1.189 14.507 5.249 1.00 12.32 O ATOM 212 N ALA A 13 -1.929 16.212 3.982 1.00 51.34 N ATOM 213 CA ALA A 13 -2.780 16.765 5.028 1.00 4.52 C ATOM 214 C ALA A 13 -3.710 15.701 5.599 1.00 32.12 C ATOM 215 O ALA A 13 -4.744 16.048 6.168 1.00 21.03 O ATOM 216 CB ALA A 13 -3.584 17.939 4.489 1.00 34.31 C ATOM 0 H ALA A 13 -1.948 16.732 3.105 1.00 51.34 H new ATOM 0 HA ALA A 13 -2.138 17.119 5.835 1.00 4.52 H new ATOM 0 HB1 ALA A 13 -4.215 18.342 5.281 1.00 34.31 H new ATOM 0 HB2 ALA A 13 -2.904 18.715 4.137 1.00 34.31 H new ATOM 0 HB3 ALA A 13 -4.210 17.603 3.662 1.00 34.31 H new TER 222 ALA A 13