USER MOD reduce.3.24.130724 H: found=0, std=0, add=116, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 117 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 16 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 7 N GLY A 2 -4.728 7.770 -4.888 1.00 0.00 N ATOM 8 CA GLY A 2 -3.433 7.174 -4.586 1.00 0.00 C ATOM 9 C GLY A 2 -3.593 5.978 -3.655 1.00 0.00 C ATOM 10 O GLY A 2 -4.711 5.620 -3.275 1.00 0.00 O ATOM 0 HA2 GLY A 2 -2.948 6.859 -5.510 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -2.784 7.917 -4.123 1.00 0.00 H new ATOM 14 N CYS A 3 -2.473 5.359 -3.290 1.00 0.00 N ATOM 15 CA CYS A 3 -2.514 4.201 -2.407 1.00 0.00 C ATOM 16 C CYS A 3 -3.030 4.593 -1.016 1.00 0.00 C ATOM 17 O CYS A 3 -2.535 5.556 -0.428 1.00 0.00 O ATOM 18 CB CYS A 3 -1.121 3.592 -2.278 1.00 0.00 C ATOM 19 SG CYS A 3 -1.243 2.080 -1.302 1.00 0.00 S ATOM 0 H CYS A 3 -1.538 5.637 -3.588 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.195 3.468 -2.840 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.711 3.374 -3.264 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.442 4.298 -1.799 1.00 0.00 H new ATOM 24 N PRO A 4 -4.006 3.885 -0.472 1.00 0.00 N ATOM 25 CA PRO A 4 -4.562 4.208 0.876 1.00 0.00 C ATOM 26 C PRO A 4 -3.574 3.886 1.993 1.00 0.00 C ATOM 27 O PRO A 4 -3.660 4.438 3.088 1.00 0.00 O ATOM 28 CB PRO A 4 -5.811 3.331 0.975 1.00 0.00 C ATOM 29 CG PRO A 4 -5.539 2.172 0.082 1.00 0.00 C ATOM 30 CD PRO A 4 -4.682 2.709 -1.061 1.00 0.00 C ATOM 0 HA PRO A 4 -4.778 5.271 0.988 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -5.985 3.007 2.001 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -6.701 3.874 0.657 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -5.019 1.380 0.620 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -6.468 1.744 -0.295 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -3.963 1.965 -1.406 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -5.291 2.987 -1.921 1.00 0.00 H new ATOM 38 N CYS A 5 -2.638 2.985 1.702 1.00 0.00 N ATOM 39 CA CYS A 5 -1.635 2.591 2.684 1.00 0.00 C ATOM 40 C CYS A 5 -0.500 3.603 2.752 1.00 0.00 C ATOM 41 O CYS A 5 0.109 3.935 1.736 1.00 0.00 O ATOM 42 CB CYS A 5 -1.053 1.223 2.324 1.00 0.00 C ATOM 43 SG CYS A 5 -2.099 -0.093 2.987 1.00 0.00 S ATOM 0 H CYS A 5 -2.555 2.517 0.799 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.127 2.545 3.655 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.976 1.126 1.241 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.043 1.132 2.725 1.00 0.00 H new ATOM 48 N ILE A 6 -0.208 4.076 3.957 1.00 0.00 N ATOM 49 CA ILE A 6 0.872 5.031 4.145 1.00 0.00 C ATOM 50 C ILE A 6 2.198 4.405 3.725 1.00 0.00 C ATOM 51 O ILE A 6 2.999 5.026 3.022 1.00 0.00 O ATOM 52 CB ILE A 6 0.946 5.451 5.611 1.00 0.00 C ATOM 53 CG1 ILE A 6 -0.301 6.263 5.960 1.00 0.00 C ATOM 54 CG2 ILE A 6 2.193 6.309 5.832 1.00 0.00 C ATOM 55 CD1 ILE A 6 -0.366 6.471 7.473 1.00 0.00 C ATOM 0 H ILE A 6 -0.701 3.815 4.811 1.00 0.00 H new ATOM 0 HA ILE A 6 0.678 5.909 3.529 1.00 0.00 H new ATOM 0 HB ILE A 6 0.999 4.567 6.246 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -0.275 7.226 5.450 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.195 5.743 5.615 1.00 0.00 H new ATOM 0 HG21 ILE A 6 2.247 6.610 6.878 1.00 0.00 H new ATOM 0 HG22 ILE A 6 3.082 5.733 5.574 1.00 0.00 H new ATOM 0 HG23 ILE A 6 2.140 7.197 5.202 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -1.255 7.050 7.723 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -0.412 5.503 7.972 1.00 0.00 H new ATOM 0 HD13 ILE A 6 0.522 7.009 7.805 1.00 0.00 H new ATOM 67 N TRP A 7 2.419 3.164 4.153 1.00 0.00 N ATOM 68 CA TRP A 7 3.646 2.460 3.812 1.00 0.00 C ATOM 69 C TRP A 7 3.357 1.373 2.770 1.00 0.00 C ATOM 70 O TRP A 7 2.690 0.383 3.076 1.00 0.00 O ATOM 71 CB TRP A 7 4.239 1.831 5.074 1.00 0.00 C ATOM 72 CG TRP A 7 4.552 2.920 6.049 1.00 0.00 C ATOM 73 CD1 TRP A 7 3.678 3.431 6.944 1.00 0.00 C ATOM 74 CD2 TRP A 7 5.805 3.639 6.243 1.00 0.00 C ATOM 75 NE1 TRP A 7 4.310 4.427 7.670 1.00 0.00 N ATOM 76 CE2 TRP A 7 5.623 4.590 7.275 1.00 0.00 C ATOM 77 CE3 TRP A 7 7.068 3.562 5.626 1.00 0.00 C ATOM 78 CZ2 TRP A 7 6.655 5.435 7.681 1.00 0.00 C ATOM 79 CZ3 TRP A 7 8.110 4.410 6.034 1.00 0.00 C ATOM 80 CH2 TRP A 7 7.903 5.346 7.060 1.00 0.00 C ATOM 0 H TRP A 7 1.769 2.632 4.731 1.00 0.00 H new ATOM 0 HA TRP A 7 4.361 3.166 3.390 1.00 0.00 H new ATOM 0 HB2 TRP A 7 3.534 1.123 5.511 1.00 0.00 H new ATOM 0 HB3 TRP A 7 5.142 1.272 4.829 1.00 0.00 H new ATOM 0 HD1 TRP A 7 2.653 3.114 7.072 1.00 0.00 H new ATOM 0 HE1 TRP A 7 3.861 4.973 8.406 1.00 0.00 H new ATOM 0 HE3 TRP A 7 7.236 2.847 4.835 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 6.491 6.154 8.470 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 9.076 4.342 5.556 1.00 0.00 H new ATOM 0 HH2 TRP A 7 8.708 5.996 7.369 1.00 0.00 H new ATOM 91 N PRO A 8 3.823 1.534 1.548 1.00 0.00 N ATOM 92 CA PRO A 8 3.574 0.538 0.471 1.00 0.00 C ATOM 93 C PRO A 8 4.309 -0.774 0.710 1.00 0.00 C ATOM 94 O PRO A 8 3.934 -1.808 0.161 1.00 0.00 O ATOM 95 CB PRO A 8 4.073 1.248 -0.795 1.00 0.00 C ATOM 96 CG PRO A 8 5.109 2.203 -0.316 1.00 0.00 C ATOM 97 CD PRO A 8 4.638 2.667 1.056 1.00 0.00 C ATOM 0 HA PRO A 8 2.525 0.247 0.411 1.00 0.00 H new ATOM 0 HB2 PRO A 8 4.491 0.537 -1.508 1.00 0.00 H new ATOM 0 HB3 PRO A 8 3.261 1.768 -1.302 1.00 0.00 H new ATOM 0 HG2 PRO A 8 6.085 1.723 -0.253 1.00 0.00 H new ATOM 0 HG3 PRO A 8 5.212 3.045 -1.000 1.00 0.00 H new ATOM 0 HD2 PRO A 8 5.478 2.874 1.719 1.00 0.00 H new ATOM 0 HD3 PRO A 8 4.051 3.583 0.989 1.00 0.00 H new ATOM 105 N GLU A 9 5.348 -0.728 1.535 1.00 0.00 N ATOM 106 CA GLU A 9 6.116 -1.926 1.841 1.00 0.00 C ATOM 107 C GLU A 9 5.315 -2.863 2.751 1.00 0.00 C ATOM 108 O GLU A 9 5.616 -4.054 2.846 1.00 0.00 O ATOM 109 CB GLU A 9 7.431 -1.530 2.518 1.00 0.00 C ATOM 110 CG GLU A 9 7.149 -1.017 3.928 1.00 0.00 C ATOM 111 CD GLU A 9 8.409 -0.387 4.511 1.00 0.00 C ATOM 112 OE1 GLU A 9 9.404 -0.340 3.808 1.00 0.00 O ATOM 113 OE2 GLU A 9 8.358 0.042 5.653 1.00 0.00 O ATOM 0 H GLU A 9 5.675 0.119 2.000 1.00 0.00 H new ATOM 0 HA GLU A 9 6.331 -2.455 0.912 1.00 0.00 H new ATOM 0 HB2 GLU A 9 8.102 -2.388 2.560 1.00 0.00 H new ATOM 0 HB3 GLU A 9 7.934 -0.759 1.934 1.00 0.00 H new ATOM 0 HG2 GLU A 9 6.343 -0.284 3.903 1.00 0.00 H new ATOM 0 HG3 GLU A 9 6.814 -1.837 4.563 1.00 0.00 H new ATOM 120 N LEU A 10 4.297 -2.319 3.422 1.00 0.00 N ATOM 121 CA LEU A 10 3.464 -3.117 4.318 1.00 0.00 C ATOM 122 C LEU A 10 2.135 -3.491 3.652 1.00 0.00 C ATOM 123 O LEU A 10 1.331 -4.227 4.230 1.00 0.00 O ATOM 124 CB LEU A 10 3.186 -2.325 5.599 1.00 0.00 C ATOM 125 CG LEU A 10 4.513 -1.919 6.245 1.00 0.00 C ATOM 126 CD1 LEU A 10 4.243 -1.066 7.484 1.00 0.00 C ATOM 127 CD2 LEU A 10 5.294 -3.175 6.653 1.00 0.00 C ATOM 0 H LEU A 10 4.033 -1.336 3.361 1.00 0.00 H new ATOM 0 HA LEU A 10 4.000 -4.036 4.555 1.00 0.00 H new ATOM 0 HB2 LEU A 10 2.594 -1.439 5.370 1.00 0.00 H new ATOM 0 HB3 LEU A 10 2.601 -2.929 6.293 1.00 0.00 H new ATOM 0 HG LEU A 10 5.098 -1.343 5.528 1.00 0.00 H new ATOM 0 HD11 LEU A 10 5.190 -0.779 7.941 1.00 0.00 H new ATOM 0 HD12 LEU A 10 3.693 -0.170 7.196 1.00 0.00 H new ATOM 0 HD13 LEU A 10 3.654 -1.640 8.199 1.00 0.00 H new ATOM 0 HD21 LEU A 10 6.238 -2.883 7.113 1.00 0.00 H new ATOM 0 HD22 LEU A 10 4.707 -3.753 7.366 1.00 0.00 H new ATOM 0 HD23 LEU A 10 5.493 -3.783 5.770 1.00 0.00 H new ATOM 139 N CYS A 11 1.908 -2.985 2.442 1.00 0.00 N ATOM 140 CA CYS A 11 0.677 -3.272 1.715 1.00 0.00 C ATOM 141 C CYS A 11 0.987 -3.747 0.299 1.00 0.00 C ATOM 142 O CYS A 11 0.681 -3.068 -0.682 1.00 0.00 O ATOM 143 CB CYS A 11 -0.198 -2.019 1.655 1.00 0.00 C ATOM 144 SG CYS A 11 -0.794 -1.604 3.313 1.00 0.00 S ATOM 0 H CYS A 11 2.559 -2.376 1.947 1.00 0.00 H new ATOM 0 HA CYS A 11 0.143 -4.063 2.242 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.373 -1.186 1.245 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.043 -2.186 0.987 1.00 0.00 H new ATOM 149 N PRO A 12 1.577 -4.906 0.184 1.00 0.00 N ATOM 150 CA PRO A 12 1.940 -5.509 -1.131 1.00 0.00 C ATOM 151 C PRO A 12 0.706 -5.942 -1.924 1.00 0.00 C ATOM 152 O PRO A 12 0.757 -6.105 -3.142 1.00 0.00 O ATOM 153 CB PRO A 12 2.814 -6.708 -0.753 1.00 0.00 C ATOM 154 CG PRO A 12 2.408 -7.069 0.636 1.00 0.00 C ATOM 155 CD PRO A 12 1.958 -5.769 1.307 1.00 0.00 C ATOM 0 HA PRO A 12 2.452 -4.802 -1.783 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.656 -7.541 -1.438 1.00 0.00 H new ATOM 0 HB3 PRO A 12 3.873 -6.453 -0.800 1.00 0.00 H new ATOM 0 HG2 PRO A 12 1.600 -7.801 0.627 1.00 0.00 H new ATOM 0 HG3 PRO A 12 3.239 -7.519 1.179 1.00 0.00 H new ATOM 0 HD2 PRO A 12 1.120 -5.938 1.983 1.00 0.00 H new ATOM 0 HD3 PRO A 12 2.760 -5.326 1.897 1.00 0.00 H new ATOM 163 N TRP A 13 -0.404 -6.120 -1.213 1.00 0.00 N ATOM 164 CA TRP A 13 -1.660 -6.529 -1.844 1.00 0.00 C ATOM 165 C TRP A 13 -2.373 -5.338 -2.487 1.00 0.00 C ATOM 166 O TRP A 13 -3.479 -5.483 -3.009 1.00 0.00 O ATOM 167 CB TRP A 13 -2.588 -7.198 -0.819 1.00 0.00 C ATOM 168 CG TRP A 13 -2.609 -6.403 0.448 1.00 0.00 C ATOM 169 CD1 TRP A 13 -3.352 -5.295 0.662 1.00 0.00 C ATOM 170 CD2 TRP A 13 -1.869 -6.641 1.680 1.00 0.00 C ATOM 171 NE1 TRP A 13 -3.100 -4.826 1.938 1.00 0.00 N ATOM 172 CE2 TRP A 13 -2.197 -5.625 2.609 1.00 0.00 C ATOM 173 CE3 TRP A 13 -0.948 -7.629 2.076 1.00 0.00 C ATOM 174 CZ2 TRP A 13 -1.632 -5.590 3.884 1.00 0.00 C ATOM 175 CZ3 TRP A 13 -0.380 -7.599 3.360 1.00 0.00 C ATOM 176 CH2 TRP A 13 -0.720 -6.580 4.261 1.00 0.00 C ATOM 0 H TRP A 13 -0.462 -5.989 -0.203 1.00 0.00 H new ATOM 0 HA TRP A 13 -1.415 -7.247 -2.626 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -3.596 -7.276 -1.226 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -2.247 -8.213 -0.615 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -4.032 -4.848 -0.048 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -3.530 -3.991 2.335 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -0.676 -8.416 1.388 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -1.897 -4.804 4.575 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 0.322 -8.365 3.655 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -0.277 -6.560 5.246 1.00 0.00 H new ATOM 187 N ILE A 14 -1.741 -4.166 -2.451 1.00 0.00 N ATOM 188 CA ILE A 14 -2.333 -2.971 -3.039 1.00 0.00 C ATOM 189 C ILE A 14 -1.576 -2.581 -4.306 1.00 0.00 C ATOM 190 O ILE A 14 -0.369 -2.342 -4.271 1.00 0.00 O ATOM 191 CB ILE A 14 -2.262 -1.815 -2.043 1.00 0.00 C ATOM 192 CG1 ILE A 14 -2.931 -2.217 -0.723 1.00 0.00 C ATOM 193 CG2 ILE A 14 -2.960 -0.582 -2.624 1.00 0.00 C ATOM 194 CD1 ILE A 14 -4.412 -2.543 -0.941 1.00 0.00 C ATOM 0 H ILE A 14 -0.826 -4.021 -2.024 1.00 0.00 H new ATOM 0 HA ILE A 14 -3.373 -3.182 -3.286 1.00 0.00 H new ATOM 0 HB ILE A 14 -1.216 -1.577 -1.853 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -2.422 -3.083 -0.301 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -2.835 -1.407 0.000 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -2.905 0.238 -1.908 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -2.468 -0.288 -3.551 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -4.005 -0.817 -2.827 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -4.866 -2.826 0.009 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -4.922 -1.667 -1.341 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -4.503 -3.369 -1.646 1.00 0.00 H new ATOM 206 N ARG A 15 -2.291 -2.524 -5.423 1.00 0.00 N ATOM 207 CA ARG A 15 -1.680 -2.165 -6.695 1.00 0.00 C ATOM 208 C ARG A 15 -1.172 -0.726 -6.670 1.00 0.00 C ATOM 209 O ARG A 15 -0.183 -0.391 -7.324 1.00 0.00 O ATOM 210 CB ARG A 15 -2.708 -2.333 -7.817 1.00 0.00 C ATOM 211 CG ARG A 15 -3.840 -1.317 -7.634 1.00 0.00 C ATOM 212 CD ARG A 15 -4.878 -1.499 -8.740 1.00 0.00 C ATOM 213 NE ARG A 15 -4.281 -1.200 -10.035 1.00 0.00 N ATOM 214 CZ ARG A 15 -4.949 -1.373 -11.175 1.00 0.00 C ATOM 215 NH1 ARG A 15 -6.181 -1.816 -11.168 1.00 0.00 N ATOM 216 NH2 ARG A 15 -4.366 -1.102 -12.312 1.00 0.00 N ATOM 0 H ARG A 15 -3.291 -2.721 -5.473 1.00 0.00 H new ATOM 0 HA ARG A 15 -0.829 -2.823 -6.871 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -2.230 -2.189 -8.786 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.110 -3.346 -7.807 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -4.307 -1.450 -6.658 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -3.440 -0.303 -7.660 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -5.256 -2.521 -8.731 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -5.730 -0.843 -8.562 1.00 0.00 H new ATOM 0 HE ARG A 15 -3.324 -0.848 -10.070 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -6.640 -2.033 -10.283 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -6.682 -1.944 -12.047 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -3.405 -0.760 -12.324 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -4.872 -1.232 -13.188 1.00 0.00 H new ATOM 230 N SER A 16 -1.863 0.122 -5.918 1.00 0.00 N ATOM 231 CA SER A 16 -1.484 1.525 -5.819 1.00 0.00 C ATOM 232 C SER A 16 -0.127 1.679 -5.137 1.00 0.00 C ATOM 233 O SER A 16 0.690 2.510 -5.537 1.00 0.00 O ATOM 234 CB SER A 16 -2.546 2.285 -5.032 1.00 0.00 C ATOM 235 OG SER A 16 -3.768 2.271 -5.756 1.00 0.00 O ATOM 0 H SER A 16 -2.684 -0.136 -5.371 1.00 0.00 H new ATOM 0 HA SER A 16 -1.408 1.934 -6.826 1.00 0.00 H new ATOM 0 HB2 SER A 16 -2.685 1.828 -4.052 1.00 0.00 H new ATOM 0 HB3 SER A 16 -2.223 3.312 -4.861 1.00 0.00 H new ATOM 0 HG SER A 16 -4.453 2.757 -5.251 1.00 0.00 H new ATOM 241 N CYS A 17 0.102 0.874 -4.106 1.00 0.00 N ATOM 242 CA CYS A 17 1.355 0.920 -3.364 1.00 0.00 C ATOM 243 C CYS A 17 2.431 0.113 -4.084 1.00 0.00 C ATOM 244 O CYS A 17 3.621 0.401 -3.954 1.00 0.00 O ATOM 245 CB CYS A 17 1.137 0.349 -1.963 1.00 0.00 C ATOM 246 SG CYS A 17 0.670 1.681 -0.830 1.00 0.00 S ATOM 0 H CYS A 17 -0.565 0.181 -3.765 1.00 0.00 H new ATOM 0 HA CYS A 17 1.685 1.956 -3.292 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.357 -0.412 -1.987 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.047 -0.138 -1.612 1.00 0.00 H new