USER MOD reduce.3.24.130724 H: found=0, std=0, add=116, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 116 hydrogens (0 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 Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 GLN : amide:sc= -0.173 K(o=-0.17,f=-2.3!) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 32.256 -23.712 51.650 1.00 0.00 N ATOM 2 CA SER A 1 31.383 -24.863 51.362 1.00 0.00 C ATOM 3 C SER A 1 30.668 -25.322 52.634 1.00 0.00 C ATOM 4 O SER A 1 31.172 -26.207 53.325 1.00 0.00 O ATOM 5 CB SER A 1 32.192 -26.016 50.765 1.00 0.00 C ATOM 6 OG SER A 1 32.621 -25.664 49.469 1.00 0.00 O ATOM 0 H1 SER A 1 32.734 -23.412 50.777 1.00 0.00 H new ATOM 0 H2 SER A 1 31.684 -22.926 52.019 1.00 0.00 H new ATOM 0 H3 SER A 1 32.967 -23.984 52.358 1.00 0.00 H new ATOM 0 HA SER A 1 30.635 -24.551 50.633 1.00 0.00 H new ATOM 0 HB2 SER A 1 33.052 -26.237 51.397 1.00 0.00 H new ATOM 0 HB3 SER A 1 31.584 -26.920 50.726 1.00 0.00 H new ATOM 0 HG SER A 1 33.141 -26.401 49.085 1.00 0.00 H new ATOM 14 N VAL A 2 29.404 -24.913 52.776 1.00 0.00 N ATOM 15 CA VAL A 2 28.532 -25.497 53.787 1.00 0.00 C ATOM 16 C VAL A 2 28.228 -26.941 53.402 1.00 0.00 C ATOM 17 O VAL A 2 29.183 -27.720 53.306 1.00 0.00 O ATOM 18 CB VAL A 2 27.277 -24.640 53.903 1.00 0.00 C ATOM 19 CG1 VAL A 2 26.297 -25.293 54.872 1.00 0.00 C ATOM 20 CG2 VAL A 2 27.659 -23.256 54.420 1.00 0.00 C ATOM 0 H VAL A 2 28.969 -24.186 52.207 1.00 0.00 H new ATOM 0 HA VAL A 2 29.010 -25.515 54.767 1.00 0.00 H new ATOM 0 HB VAL A 2 26.807 -24.549 52.924 1.00 0.00 H new ATOM 0 HG11 VAL A 2 25.401 -24.678 54.953 1.00 0.00 H new ATOM 0 HG12 VAL A 2 26.026 -26.282 54.504 1.00 0.00 H new ATOM 0 HG13 VAL A 2 26.763 -25.386 55.853 1.00 0.00 H new ATOM 0 HG21 VAL A 2 26.764 -22.639 54.505 1.00 0.00 H new ATOM 0 HG22 VAL A 2 28.129 -23.350 55.399 1.00 0.00 H new ATOM 0 HG23 VAL A 2 28.358 -22.788 53.726 1.00 0.00 H new ATOM 30 N GLN A 3 27.049 -27.179 52.818 1.00 0.00 N ATOM 31 CA GLN A 3 26.784 -28.436 52.134 1.00 0.00 C ATOM 32 C GLN A 3 25.621 -28.249 51.162 1.00 0.00 C ATOM 33 O GLN A 3 25.782 -28.505 49.967 1.00 0.00 O ATOM 34 CB GLN A 3 26.468 -29.522 53.158 1.00 0.00 C ATOM 35 CG GLN A 3 27.315 -30.760 52.866 1.00 0.00 C ATOM 36 CD GLN A 3 26.484 -31.831 52.170 1.00 0.00 C ATOM 37 OE1 GLN A 3 25.394 -31.548 51.680 1.00 0.00 O ATOM 38 NE2 GLN A 3 26.936 -33.083 52.257 1.00 0.00 N ATOM 0 H GLN A 3 26.272 -26.519 52.808 1.00 0.00 H new ATOM 0 HA GLN A 3 27.664 -28.743 51.569 1.00 0.00 H new ATOM 0 HB2 GLN A 3 26.672 -29.158 54.165 1.00 0.00 H new ATOM 0 HB3 GLN A 3 25.409 -29.776 53.120 1.00 0.00 H new ATOM 0 HG2 GLN A 3 28.163 -30.486 52.239 1.00 0.00 H new ATOM 0 HG3 GLN A 3 27.722 -31.156 53.797 1.00 0.00 H new ATOM 0 HE21 GLN A 3 27.849 -33.268 52.673 1.00 0.00 H new ATOM 0 HE22 GLN A 3 26.369 -33.855 51.908 1.00 0.00 H new ATOM 47 N ALA A 4 24.657 -27.415 51.580 1.00 0.00 N ATOM 48 CA ALA A 4 23.534 -27.077 50.723 1.00 0.00 C ATOM 49 C ALA A 4 22.954 -28.343 50.102 1.00 0.00 C ATOM 50 O ALA A 4 23.454 -29.433 50.373 1.00 0.00 O ATOM 51 CB ALA A 4 24.017 -26.110 49.642 1.00 0.00 C ATOM 0 H ALA A 4 24.641 -26.971 52.498 1.00 0.00 H new ATOM 0 HA ALA A 4 22.747 -26.599 51.306 1.00 0.00 H new ATOM 0 HB1 ALA A 4 23.184 -25.847 48.990 1.00 0.00 H new ATOM 0 HB2 ALA A 4 24.410 -25.208 50.110 1.00 0.00 H new ATOM 0 HB3 ALA A 4 24.802 -26.585 49.053 1.00 0.00 H new ATOM 57 N ARG A 5 21.825 -28.207 49.388 1.00 0.00 N ATOM 58 CA ARG A 5 21.033 -29.378 49.038 1.00 0.00 C ATOM 59 C ARG A 5 20.924 -30.246 50.303 1.00 0.00 C ATOM 60 O ARG A 5 21.541 -31.313 50.342 1.00 0.00 O ATOM 61 CB ARG A 5 21.638 -30.165 47.889 1.00 0.00 C ATOM 62 CG ARG A 5 23.063 -29.747 47.563 1.00 0.00 C ATOM 63 CD ARG A 5 24.056 -30.663 48.278 1.00 0.00 C ATOM 64 NE ARG A 5 24.648 -31.625 47.343 1.00 0.00 N ATOM 65 CZ ARG A 5 25.488 -31.262 46.362 1.00 0.00 C ATOM 66 NH1 ARG A 5 25.829 -29.975 46.213 1.00 0.00 N ATOM 67 NH2 ARG A 5 25.974 -32.185 45.520 1.00 0.00 N ATOM 0 H ARG A 5 21.454 -27.318 49.053 1.00 0.00 H new ATOM 0 HA ARG A 5 20.048 -29.063 48.692 1.00 0.00 H new ATOM 0 HB2 ARG A 5 21.625 -31.226 48.137 1.00 0.00 H new ATOM 0 HB3 ARG A 5 21.017 -30.037 47.003 1.00 0.00 H new ATOM 0 HG2 ARG A 5 23.226 -29.791 46.486 1.00 0.00 H new ATOM 0 HG3 ARG A 5 23.226 -28.713 47.868 1.00 0.00 H new ATOM 0 HD2 ARG A 5 24.843 -30.065 48.737 1.00 0.00 H new ATOM 0 HD3 ARG A 5 23.550 -31.196 49.083 1.00 0.00 H new ATOM 0 HE ARG A 5 24.411 -32.612 47.443 1.00 0.00 H new ATOM 0 HH11 ARG A 5 25.450 -29.270 46.846 1.00 0.00 H new ATOM 0 HH12 ARG A 5 26.468 -29.700 45.467 1.00 0.00 H new ATOM 0 HH21 ARG A 5 25.705 -33.163 45.625 1.00 0.00 H new ATOM 0 HH22 ARG A 5 26.613 -31.909 44.774 1.00 0.00 H new ATOM 81 N TRP A 6 20.539 -29.592 51.408 1.00 0.00 N ATOM 82 CA TRP A 6 20.733 -30.172 52.730 1.00 0.00 C ATOM 83 C TRP A 6 19.912 -29.410 53.761 1.00 0.00 C ATOM 84 O TRP A 6 18.721 -29.194 53.518 1.00 0.00 O ATOM 85 CB TRP A 6 22.230 -30.136 53.058 1.00 0.00 C ATOM 86 CG TRP A 6 22.751 -28.806 53.518 1.00 0.00 C ATOM 87 CD1 TRP A 6 22.303 -27.589 53.172 1.00 0.00 C ATOM 88 CD2 TRP A 6 23.726 -28.574 54.590 1.00 0.00 C ATOM 89 NE1 TRP A 6 22.693 -26.669 54.135 1.00 0.00 N ATOM 90 CE2 TRP A 6 23.611 -27.226 55.010 1.00 0.00 C ATOM 91 CE3 TRP A 6 24.642 -29.385 55.274 1.00 0.00 C ATOM 92 CZ2 TRP A 6 24.367 -26.718 56.072 1.00 0.00 C ATOM 93 CZ3 TRP A 6 25.405 -28.889 56.335 1.00 0.00 C ATOM 94 CH2 TRP A 6 25.287 -27.549 56.727 1.00 0.00 C ATOM 0 H TRP A 6 20.097 -28.673 51.407 1.00 0.00 H new ATOM 0 HA TRP A 6 20.392 -31.207 52.748 1.00 0.00 H new ATOM 0 HB2 TRP A 6 22.434 -30.876 53.832 1.00 0.00 H new ATOM 0 HB3 TRP A 6 22.787 -30.440 52.172 1.00 0.00 H new ATOM 0 HD1 TRP A 6 21.730 -27.362 52.285 1.00 0.00 H new ATOM 0 HE1 TRP A 6 22.349 -25.710 54.191 1.00 0.00 H new ATOM 0 HE3 TRP A 6 24.761 -30.416 54.975 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 24.243 -25.692 56.385 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 26.089 -29.542 56.856 1.00 0.00 H new ATOM 0 HH2 TRP A 6 25.899 -27.160 57.527 1.00 0.00 H new ATOM 105 N GLU A 7 20.412 -29.346 54.999 1.00 0.00 N ATOM 106 CA GLU A 7 19.619 -28.887 56.127 1.00 0.00 C ATOM 107 C GLU A 7 18.675 -27.774 55.684 1.00 0.00 C ATOM 108 O GLU A 7 17.511 -28.053 55.383 1.00 0.00 O ATOM 109 CB GLU A 7 20.552 -28.395 57.231 1.00 0.00 C ATOM 110 CG GLU A 7 20.741 -29.502 58.266 1.00 0.00 C ATOM 111 CD GLU A 7 21.340 -30.747 57.623 1.00 0.00 C ATOM 112 OE1 GLU A 7 22.560 -30.710 57.350 1.00 0.00 O ATOM 113 OE2 GLU A 7 20.545 -31.657 57.305 1.00 0.00 O ATOM 0 H GLU A 7 21.368 -29.609 55.239 1.00 0.00 H new ATOM 0 HA GLU A 7 19.017 -29.711 56.511 1.00 0.00 H new ATOM 0 HB2 GLU A 7 21.515 -28.109 56.808 1.00 0.00 H new ATOM 0 HB3 GLU A 7 20.136 -27.506 57.705 1.00 0.00 H new ATOM 0 HG2 GLU A 7 21.393 -29.151 59.066 1.00 0.00 H new ATOM 0 HG3 GLU A 7 19.782 -29.748 58.721 1.00 0.00 H new ATOM 120 N ALA A 8 19.238 -26.595 55.393 1.00 0.00 N ATOM 121 CA ALA A 8 18.508 -25.574 54.652 1.00 0.00 C ATOM 122 C ALA A 8 19.155 -25.436 53.268 1.00 0.00 C ATOM 123 O ALA A 8 19.088 -26.412 52.511 1.00 0.00 O ATOM 124 CB ALA A 8 18.551 -24.258 55.417 1.00 0.00 C ATOM 0 H ALA A 8 20.187 -26.331 55.658 1.00 0.00 H new ATOM 0 HA ALA A 8 17.461 -25.853 54.533 1.00 0.00 H new ATOM 0 HB1 ALA A 8 18.005 -23.496 54.861 1.00 0.00 H new ATOM 0 HB2 ALA A 8 18.092 -24.391 56.397 1.00 0.00 H new ATOM 0 HB3 ALA A 8 19.587 -23.943 55.542 1.00 0.00 H new ATOM 130 N ALA A 9 20.098 -24.493 53.152 1.00 0.00 N ATOM 131 CA ALA A 9 21.065 -24.525 52.061 1.00 0.00 C ATOM 132 C ALA A 9 21.746 -23.168 51.933 1.00 0.00 C ATOM 133 O ALA A 9 21.176 -22.150 52.318 1.00 0.00 O ATOM 134 CB ALA A 9 20.377 -24.909 50.756 1.00 0.00 C ATOM 0 H ALA A 9 20.207 -23.709 53.795 1.00 0.00 H new ATOM 0 HA ALA A 9 21.824 -25.276 52.279 1.00 0.00 H new ATOM 0 HB1 ALA A 9 21.111 -24.929 49.950 1.00 0.00 H new ATOM 0 HB2 ALA A 9 19.925 -25.895 50.860 1.00 0.00 H new ATOM 0 HB3 ALA A 9 19.603 -24.178 50.524 1.00 0.00 H new ATOM 140 N PHE A 10 22.990 -23.171 51.441 1.00 0.00 N ATOM 141 CA PHE A 10 23.808 -21.970 51.465 1.00 0.00 C ATOM 142 C PHE A 10 23.984 -21.424 50.051 1.00 0.00 C ATOM 143 O PHE A 10 23.879 -20.210 49.863 1.00 0.00 O ATOM 144 CB PHE A 10 25.171 -22.311 52.080 1.00 0.00 C ATOM 145 CG PHE A 10 25.174 -22.189 53.587 1.00 0.00 C ATOM 146 CD1 PHE A 10 24.536 -23.161 54.366 1.00 0.00 C ATOM 147 CD2 PHE A 10 25.803 -21.100 54.201 1.00 0.00 C ATOM 148 CE1 PHE A 10 24.533 -23.046 55.761 1.00 0.00 C ATOM 149 CE2 PHE A 10 25.799 -20.985 55.596 1.00 0.00 C ATOM 150 CZ PHE A 10 25.164 -21.959 56.376 1.00 0.00 C ATOM 0 H PHE A 10 23.442 -23.986 51.027 1.00 0.00 H new ATOM 0 HA PHE A 10 23.319 -21.204 52.066 1.00 0.00 H new ATOM 0 HB2 PHE A 10 25.448 -23.328 51.801 1.00 0.00 H new ATOM 0 HB3 PHE A 10 25.930 -21.648 51.664 1.00 0.00 H new ATOM 0 HD1 PHE A 10 24.047 -23.999 53.891 1.00 0.00 H new ATOM 0 HD2 PHE A 10 26.291 -20.348 53.599 1.00 0.00 H new ATOM 0 HE1 PHE A 10 24.043 -23.797 56.363 1.00 0.00 H new ATOM 0 HE2 PHE A 10 26.285 -20.145 56.070 1.00 0.00 H new ATOM 0 HZ PHE A 10 25.161 -21.871 57.452 1.00 0.00 H new ATOM 160 N ASP A 11 24.578 -22.241 49.172 1.00 0.00 N ATOM 161 CA ASP A 11 25.034 -21.756 47.881 1.00 0.00 C ATOM 162 C ASP A 11 25.316 -22.919 46.941 1.00 0.00 C ATOM 163 O ASP A 11 24.840 -22.927 45.806 1.00 0.00 O ATOM 164 CB ASP A 11 26.293 -20.909 48.084 1.00 0.00 C ATOM 165 CG ASP A 11 26.943 -20.582 46.745 1.00 0.00 C ATOM 166 OD1 ASP A 11 26.199 -20.577 45.741 1.00 0.00 O ATOM 167 OD2 ASP A 11 28.185 -20.442 46.739 1.00 0.00 O ATOM 0 H ASP A 11 24.749 -23.233 49.337 1.00 0.00 H new ATOM 0 HA ASP A 11 24.255 -21.144 47.427 1.00 0.00 H new ATOM 0 HB2 ASP A 11 26.037 -19.986 48.605 1.00 0.00 H new ATOM 0 HB3 ASP A 11 27.001 -21.446 48.716 1.00 0.00 H new ATOM 172 N LEU A 12 25.928 -23.981 47.472 1.00 0.00 N ATOM 173 CA LEU A 12 26.209 -25.172 46.694 1.00 0.00 C ATOM 174 C LEU A 12 24.993 -26.093 46.704 1.00 0.00 C ATOM 175 O LEU A 12 25.074 -27.217 46.208 1.00 0.00 O ATOM 176 CB LEU A 12 27.429 -25.888 47.270 1.00 0.00 C ATOM 177 CG LEU A 12 27.377 -25.839 48.793 1.00 0.00 C ATOM 178 CD1 LEU A 12 27.930 -27.137 49.372 1.00 0.00 C ATOM 179 CD2 LEU A 12 28.210 -24.661 49.293 1.00 0.00 C ATOM 0 H LEU A 12 26.236 -24.032 48.443 1.00 0.00 H new ATOM 0 HA LEU A 12 26.424 -24.891 45.663 1.00 0.00 H new ATOM 0 HB2 LEU A 12 27.450 -26.923 46.930 1.00 0.00 H new ATOM 0 HB3 LEU A 12 28.344 -25.416 46.912 1.00 0.00 H new ATOM 0 HG LEU A 12 26.342 -25.716 49.113 1.00 0.00 H new ATOM 0 HD11 LEU A 12 27.890 -27.096 50.460 1.00 0.00 H new ATOM 0 HD12 LEU A 12 27.332 -27.977 49.018 1.00 0.00 H new ATOM 0 HD13 LEU A 12 28.964 -27.267 49.051 1.00 0.00 H new ATOM 0 HD21 LEU A 12 28.173 -24.625 50.382 1.00 0.00 H new ATOM 0 HD22 LEU A 12 29.244 -24.783 48.969 1.00 0.00 H new ATOM 0 HD23 LEU A 12 27.809 -23.733 48.886 1.00 0.00 H new ATOM 191 N ASP A 13 23.810 -25.493 46.905 1.00 0.00 N ATOM 192 CA ASP A 13 22.586 -26.273 47.013 1.00 0.00 C ATOM 193 C ASP A 13 22.394 -27.148 45.785 1.00 0.00 C ATOM 194 O ASP A 13 21.691 -28.157 45.852 1.00 0.00 O ATOM 195 CB ASP A 13 21.411 -25.311 47.196 1.00 0.00 C ATOM 196 CG ASP A 13 20.203 -26.032 47.779 1.00 0.00 C ATOM 197 OD1 ASP A 13 20.101 -27.254 47.539 1.00 0.00 O ATOM 198 OD2 ASP A 13 19.349 -25.326 48.358 1.00 0.00 O ATOM 0 H ASP A 13 23.684 -24.485 46.994 1.00 0.00 H new ATOM 0 HA ASP A 13 22.646 -26.938 47.874 1.00 0.00 H new ATOM 0 HB2 ASP A 13 21.704 -24.494 47.855 1.00 0.00 H new ATOM 0 HB3 ASP A 13 21.146 -24.867 46.236 1.00 0.00 H new ATOM 203 N LEU A 14 23.154 -26.870 44.723 1.00 0.00 N ATOM 204 CA LEU A 14 23.140 -27.698 43.532 1.00 0.00 C ATOM 205 C LEU A 14 24.173 -27.188 42.534 1.00 0.00 C ATOM 206 O LEU A 14 23.874 -27.051 41.350 1.00 0.00 O ATOM 207 CB LEU A 14 21.741 -27.677 42.918 1.00 0.00 C ATOM 208 CG LEU A 14 21.274 -26.232 42.769 1.00 0.00 C ATOM 209 CD1 LEU A 14 20.543 -26.066 41.440 1.00 0.00 C ATOM 210 CD2 LEU A 14 20.332 -25.879 43.917 1.00 0.00 C ATOM 0 H LEU A 14 23.787 -26.072 44.672 1.00 0.00 H new ATOM 0 HA LEU A 14 23.395 -28.725 43.795 1.00 0.00 H new ATOM 0 HB2 LEU A 14 21.751 -28.169 41.946 1.00 0.00 H new ATOM 0 HB3 LEU A 14 21.047 -28.232 43.549 1.00 0.00 H new ATOM 0 HG LEU A 14 22.138 -25.568 42.792 1.00 0.00 H new ATOM 0 HD11 LEU A 14 20.210 -25.034 41.335 1.00 0.00 H new ATOM 0 HD12 LEU A 14 21.217 -26.315 40.620 1.00 0.00 H new ATOM 0 HD13 LEU A 14 19.679 -26.730 41.414 1.00 0.00 H new ATOM 0 HD21 LEU A 14 19.999 -24.847 43.810 1.00 0.00 H new ATOM 0 HD22 LEU A 14 19.468 -26.543 43.896 1.00 0.00 H new ATOM 0 HD23 LEU A 14 20.856 -25.995 44.866 1.00 0.00 H new ATOM 222 N TYR A 15 25.335 -26.770 43.043 1.00 0.00 N ATOM 223 CA TYR A 15 26.350 -26.146 42.215 1.00 0.00 C ATOM 224 C TYR A 15 25.865 -24.780 41.745 1.00 0.00 C ATOM 225 O TYR A 15 26.080 -23.811 42.504 1.00 0.00 O ATOM 226 CB TYR A 15 26.652 -27.052 41.018 1.00 0.00 C ATOM 227 CG TYR A 15 26.395 -28.516 41.301 1.00 0.00 C ATOM 228 CD1 TYR A 15 27.225 -29.213 42.188 1.00 0.00 C ATOM 229 CD2 TYR A 15 25.328 -29.174 40.678 1.00 0.00 C ATOM 230 CE1 TYR A 15 26.987 -30.567 42.451 1.00 0.00 C ATOM 231 CE2 TYR A 15 25.091 -30.528 40.941 1.00 0.00 C ATOM 232 CZ TYR A 15 25.920 -31.225 41.828 1.00 0.00 C ATOM 233 OH TYR A 15 25.689 -32.545 42.084 1.00 0.00 O ATOM 234 OXT TYR A 15 25.275 -24.737 40.644 1.00 0.00 O ATOM 0 H TYR A 15 25.589 -26.856 44.027 1.00 0.00 H new ATOM 0 HA TYR A 15 27.263 -26.007 42.793 1.00 0.00 H new ATOM 0 HB2 TYR A 15 26.042 -26.740 40.171 1.00 0.00 H new ATOM 0 HB3 TYR A 15 27.694 -26.922 40.726 1.00 0.00 H new ATOM 0 HD1 TYR A 15 28.048 -28.706 42.669 1.00 0.00 H new ATOM 0 HD2 TYR A 15 24.688 -28.637 39.994 1.00 0.00 H new ATOM 0 HE1 TYR A 15 27.627 -31.104 43.135 1.00 0.00 H new ATOM 0 HE2 TYR A 15 24.268 -31.035 40.459 1.00 0.00 H new ATOM 0 HH TYR A 15 24.910 -32.846 41.571 1.00 0.00 H new TER 244 TYR A 15