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 -4.317 8.167 -4.583 1.00 0.00 N ATOM 8 CA GLY A 2 -3.129 7.332 -4.484 1.00 0.00 C ATOM 9 C GLY A 2 -3.374 6.137 -3.577 1.00 0.00 C ATOM 10 O GLY A 2 -4.505 5.873 -3.169 1.00 0.00 O ATOM 0 HA2 GLY A 2 -2.840 6.986 -5.476 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -2.298 7.921 -4.097 1.00 0.00 H new ATOM 14 N CYS A 3 -2.312 5.405 -3.274 1.00 0.00 N ATOM 15 CA CYS A 3 -2.435 4.229 -2.424 1.00 0.00 C ATOM 16 C CYS A 3 -2.945 4.621 -1.030 1.00 0.00 C ATOM 17 O CYS A 3 -2.401 5.531 -0.405 1.00 0.00 O ATOM 18 CB CYS A 3 -1.082 3.527 -2.298 1.00 0.00 C ATOM 19 SG CYS A 3 -1.333 1.907 -1.539 1.00 0.00 S ATOM 0 H CYS A 3 -1.365 5.601 -3.599 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.153 3.549 -2.882 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.622 3.416 -3.280 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.401 4.126 -1.693 1.00 0.00 H new ATOM 24 N PRO A 4 -3.972 3.961 -0.525 1.00 0.00 N ATOM 25 CA PRO A 4 -4.538 4.275 0.826 1.00 0.00 C ATOM 26 C PRO A 4 -3.569 3.931 1.957 1.00 0.00 C ATOM 27 O PRO A 4 -3.620 4.524 3.035 1.00 0.00 O ATOM 28 CB PRO A 4 -5.805 3.415 0.909 1.00 0.00 C ATOM 29 CG PRO A 4 -5.589 2.297 -0.052 1.00 0.00 C ATOM 30 CD PRO A 4 -4.707 2.853 -1.168 1.00 0.00 C ATOM 0 HA PRO A 4 -4.737 5.341 0.941 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -5.959 3.039 1.921 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -6.690 3.994 0.646 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -5.108 1.451 0.438 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -6.538 1.938 -0.450 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -4.027 2.094 -1.554 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -5.303 3.205 -2.010 1.00 0.00 H new ATOM 38 N CYS A 5 -2.686 2.975 1.701 1.00 0.00 N ATOM 39 CA CYS A 5 -1.709 2.563 2.700 1.00 0.00 C ATOM 40 C CYS A 5 -0.552 3.549 2.776 1.00 0.00 C ATOM 41 O CYS A 5 0.053 3.895 1.759 1.00 0.00 O ATOM 42 CB CYS A 5 -1.165 1.177 2.358 1.00 0.00 C ATOM 43 SG CYS A 5 -2.241 -0.094 3.057 1.00 0.00 S ATOM 0 H CYS A 5 -2.626 2.473 0.815 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.210 2.537 3.667 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.102 1.058 1.276 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.154 1.066 2.750 1.00 0.00 H new ATOM 48 N ILE A 6 -0.241 3.987 3.991 1.00 0.00 N ATOM 49 CA ILE A 6 0.855 4.921 4.196 1.00 0.00 C ATOM 50 C ILE A 6 2.170 4.284 3.768 1.00 0.00 C ATOM 51 O ILE A 6 2.983 4.916 3.096 1.00 0.00 O ATOM 52 CB ILE A 6 0.937 5.325 5.665 1.00 0.00 C ATOM 53 CG1 ILE A 6 -0.299 6.149 6.028 1.00 0.00 C ATOM 54 CG2 ILE A 6 2.198 6.165 5.890 1.00 0.00 C ATOM 55 CD1 ILE A 6 -0.360 6.342 7.542 1.00 0.00 C ATOM 0 H ILE A 6 -0.730 3.711 4.843 1.00 0.00 H new ATOM 0 HA ILE A 6 0.672 5.810 3.592 1.00 0.00 H new ATOM 0 HB ILE A 6 0.979 4.434 6.292 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -0.262 7.117 5.529 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.200 5.645 5.679 1.00 0.00 H new ATOM 0 HG21 ILE A 6 2.259 6.455 6.939 1.00 0.00 H new ATOM 0 HG22 ILE A 6 3.078 5.579 5.623 1.00 0.00 H new ATOM 0 HG23 ILE A 6 2.155 7.059 5.268 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -1.242 6.929 7.799 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -0.417 5.369 8.031 1.00 0.00 H new ATOM 0 HD13 ILE A 6 0.535 6.865 7.878 1.00 0.00 H new ATOM 67 N TRP A 7 2.373 3.030 4.159 1.00 0.00 N ATOM 68 CA TRP A 7 3.599 2.327 3.799 1.00 0.00 C ATOM 69 C TRP A 7 3.316 1.260 2.729 1.00 0.00 C ATOM 70 O TRP A 7 2.647 0.256 2.999 1.00 0.00 O ATOM 71 CB TRP A 7 4.207 1.670 5.037 1.00 0.00 C ATOM 72 CG TRP A 7 4.487 2.724 6.056 1.00 0.00 C ATOM 73 CD1 TRP A 7 3.602 3.154 6.984 1.00 0.00 C ATOM 74 CD2 TRP A 7 5.710 3.494 6.268 1.00 0.00 C ATOM 75 NE1 TRP A 7 4.200 4.135 7.753 1.00 0.00 N ATOM 76 CE2 TRP A 7 5.499 4.378 7.353 1.00 0.00 C ATOM 77 CE3 TRP A 7 6.968 3.508 5.636 1.00 0.00 C ATOM 78 CZ2 TRP A 7 6.497 5.248 7.793 1.00 0.00 C ATOM 79 CZ3 TRP A 7 7.976 4.384 6.079 1.00 0.00 C ATOM 80 CH2 TRP A 7 7.739 5.251 7.155 1.00 0.00 C ATOM 0 H TRP A 7 1.715 2.486 4.717 1.00 0.00 H new ATOM 0 HA TRP A 7 4.305 3.051 3.392 1.00 0.00 H new ATOM 0 HB2 TRP A 7 3.522 0.926 5.443 1.00 0.00 H new ATOM 0 HB3 TRP A 7 5.126 1.147 4.773 1.00 0.00 H new ATOM 0 HD1 TRP A 7 2.592 2.790 7.105 1.00 0.00 H new ATOM 0 HE1 TRP A 7 3.738 4.620 8.522 1.00 0.00 H new ATOM 0 HE3 TRP A 7 7.160 2.843 4.807 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 6.310 5.915 8.622 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 8.938 4.389 5.587 1.00 0.00 H new ATOM 0 HH2 TRP A 7 8.517 5.921 7.490 1.00 0.00 H new ATOM 91 N PRO A 8 3.793 1.447 1.518 1.00 0.00 N ATOM 92 CA PRO A 8 3.558 0.467 0.422 1.00 0.00 C ATOM 93 C PRO A 8 4.296 -0.846 0.670 1.00 0.00 C ATOM 94 O PRO A 8 3.917 -1.895 0.149 1.00 0.00 O ATOM 95 CB PRO A 8 4.066 1.193 -0.826 1.00 0.00 C ATOM 96 CG PRO A 8 5.092 2.150 -0.326 1.00 0.00 C ATOM 97 CD PRO A 8 4.609 2.589 1.052 1.00 0.00 C ATOM 0 HA PRO A 8 2.512 0.174 0.333 1.00 0.00 H new ATOM 0 HB2 PRO A 8 4.496 0.493 -1.542 1.00 0.00 H new ATOM 0 HB3 PRO A 8 3.256 1.714 -1.336 1.00 0.00 H new ATOM 0 HG2 PRO A 8 6.072 1.677 -0.265 1.00 0.00 H new ATOM 0 HG3 PRO A 8 5.191 3.004 -0.997 1.00 0.00 H new ATOM 0 HD2 PRO A 8 5.444 2.786 1.725 1.00 0.00 H new ATOM 0 HD3 PRO A 8 4.021 3.505 0.997 1.00 0.00 H new ATOM 105 N GLU A 9 5.340 -0.781 1.485 1.00 0.00 N ATOM 106 CA GLU A 9 6.106 -1.970 1.815 1.00 0.00 C ATOM 107 C GLU A 9 5.294 -2.887 2.735 1.00 0.00 C ATOM 108 O GLU A 9 5.554 -4.086 2.819 1.00 0.00 O ATOM 109 CB GLU A 9 7.405 -1.559 2.503 1.00 0.00 C ATOM 110 CG GLU A 9 7.092 -1.017 3.898 1.00 0.00 C ATOM 111 CD GLU A 9 8.345 -0.407 4.515 1.00 0.00 C ATOM 112 OE1 GLU A 9 9.372 -0.420 3.857 1.00 0.00 O ATOM 113 OE2 GLU A 9 8.258 0.067 5.637 1.00 0.00 O ATOM 0 H GLU A 9 5.672 0.077 1.926 1.00 0.00 H new ATOM 0 HA GLU A 9 6.335 -2.514 0.899 1.00 0.00 H new ATOM 0 HB2 GLU A 9 8.077 -2.414 2.576 1.00 0.00 H new ATOM 0 HB3 GLU A 9 7.918 -0.800 1.912 1.00 0.00 H new ATOM 0 HG2 GLU A 9 6.305 -0.266 3.837 1.00 0.00 H new ATOM 0 HG3 GLU A 9 6.718 -1.820 4.533 1.00 0.00 H new ATOM 120 N LEU A 10 4.307 -2.308 3.421 1.00 0.00 N ATOM 121 CA LEU A 10 3.460 -3.079 4.328 1.00 0.00 C ATOM 122 C LEU A 10 2.160 -3.487 3.635 1.00 0.00 C ATOM 123 O LEU A 10 1.452 -4.376 4.103 1.00 0.00 O ATOM 124 CB LEU A 10 3.138 -2.248 5.570 1.00 0.00 C ATOM 125 CG LEU A 10 4.441 -1.805 6.242 1.00 0.00 C ATOM 126 CD1 LEU A 10 4.117 -0.943 7.461 1.00 0.00 C ATOM 127 CD2 LEU A 10 5.244 -3.031 6.686 1.00 0.00 C ATOM 0 H LEU A 10 4.077 -1.316 3.366 1.00 0.00 H new ATOM 0 HA LEU A 10 3.999 -3.980 4.621 1.00 0.00 H new ATOM 0 HB2 LEU A 10 2.545 -1.376 5.293 1.00 0.00 H new ATOM 0 HB3 LEU A 10 2.538 -2.834 6.267 1.00 0.00 H new ATOM 0 HG LEU A 10 5.032 -1.228 5.530 1.00 0.00 H new ATOM 0 HD11 LEU A 10 5.044 -0.627 7.940 1.00 0.00 H new ATOM 0 HD12 LEU A 10 3.554 -0.065 7.146 1.00 0.00 H new ATOM 0 HD13 LEU A 10 3.522 -1.521 8.168 1.00 0.00 H new ATOM 0 HD21 LEU A 10 6.169 -2.707 7.163 1.00 0.00 H new ATOM 0 HD22 LEU A 10 4.656 -3.614 7.394 1.00 0.00 H new ATOM 0 HD23 LEU A 10 5.480 -3.646 5.817 1.00 0.00 H new ATOM 139 N CYS A 11 1.859 -2.839 2.512 1.00 0.00 N ATOM 140 CA CYS A 11 0.648 -3.157 1.766 1.00 0.00 C ATOM 141 C CYS A 11 0.987 -3.589 0.340 1.00 0.00 C ATOM 142 O CYS A 11 0.644 -2.912 -0.628 1.00 0.00 O ATOM 143 CB CYS A 11 -0.275 -1.940 1.720 1.00 0.00 C ATOM 144 SG CYS A 11 -0.976 -1.639 3.359 1.00 0.00 S ATOM 0 H CYS A 11 2.431 -2.099 2.104 1.00 0.00 H new ATOM 0 HA CYS A 11 0.144 -3.979 2.273 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.280 -1.064 1.386 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.074 -2.106 0.998 1.00 0.00 H new ATOM 149 N PRO A 12 1.639 -4.713 0.209 1.00 0.00 N ATOM 150 CA PRO A 12 2.036 -5.284 -1.112 1.00 0.00 C ATOM 151 C PRO A 12 0.829 -5.784 -1.902 1.00 0.00 C ATOM 152 O PRO A 12 0.900 -5.973 -3.116 1.00 0.00 O ATOM 153 CB PRO A 12 2.966 -6.439 -0.739 1.00 0.00 C ATOM 154 CG PRO A 12 2.535 -6.848 0.628 1.00 0.00 C ATOM 155 CD PRO A 12 2.073 -5.570 1.321 1.00 0.00 C ATOM 0 HA PRO A 12 2.509 -4.544 -1.758 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.876 -7.264 -1.446 1.00 0.00 H new ATOM 0 HB3 PRO A 12 4.010 -6.125 -0.747 1.00 0.00 H new ATOM 0 HG2 PRO A 12 1.729 -7.580 0.581 1.00 0.00 H new ATOM 0 HG3 PRO A 12 3.356 -7.313 1.174 1.00 0.00 H new ATOM 0 HD2 PRO A 12 1.259 -5.764 2.019 1.00 0.00 H new ATOM 0 HD3 PRO A 12 2.879 -5.109 1.892 1.00 0.00 H new ATOM 163 N TRP A 13 -0.280 -5.993 -1.198 1.00 0.00 N ATOM 164 CA TRP A 13 -1.508 -6.467 -1.829 1.00 0.00 C ATOM 165 C TRP A 13 -2.284 -5.309 -2.464 1.00 0.00 C ATOM 166 O TRP A 13 -3.386 -5.503 -2.974 1.00 0.00 O ATOM 167 CB TRP A 13 -2.395 -7.196 -0.809 1.00 0.00 C ATOM 168 CG TRP A 13 -2.436 -6.429 0.474 1.00 0.00 C ATOM 169 CD1 TRP A 13 -3.231 -5.369 0.721 1.00 0.00 C ATOM 170 CD2 TRP A 13 -1.668 -6.660 1.690 1.00 0.00 C ATOM 171 NE1 TRP A 13 -2.979 -4.909 2.000 1.00 0.00 N ATOM 172 CE2 TRP A 13 -2.029 -5.677 2.641 1.00 0.00 C ATOM 173 CE3 TRP A 13 -0.699 -7.611 2.053 1.00 0.00 C ATOM 174 CZ2 TRP A 13 -1.447 -5.637 3.908 1.00 0.00 C ATOM 175 CZ3 TRP A 13 -0.113 -7.578 3.328 1.00 0.00 C ATOM 176 CH2 TRP A 13 -0.486 -6.592 4.253 1.00 0.00 C ATOM 0 H TRP A 13 -0.354 -5.842 -0.192 1.00 0.00 H new ATOM 0 HA TRP A 13 -1.228 -7.167 -2.616 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -3.403 -7.309 -1.207 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -2.009 -8.199 -0.630 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -3.948 -4.948 0.032 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -3.439 -4.101 2.419 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -0.403 -8.372 1.346 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -1.736 -4.875 4.616 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 0.629 -8.315 3.598 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -0.031 -6.570 5.232 1.00 0.00 H new ATOM 187 N ILE A 14 -1.707 -4.107 -2.433 1.00 0.00 N ATOM 188 CA ILE A 14 -2.365 -2.942 -3.021 1.00 0.00 C ATOM 189 C ILE A 14 -1.629 -2.517 -4.290 1.00 0.00 C ATOM 190 O ILE A 14 -0.454 -2.146 -4.246 1.00 0.00 O ATOM 191 CB ILE A 14 -2.357 -1.785 -2.021 1.00 0.00 C ATOM 192 CG1 ILE A 14 -3.024 -2.206 -0.709 1.00 0.00 C ATOM 193 CG2 ILE A 14 -3.097 -0.585 -2.611 1.00 0.00 C ATOM 194 CD1 ILE A 14 -4.532 -2.395 -0.904 1.00 0.00 C ATOM 0 H ILE A 14 -0.797 -3.917 -2.013 1.00 0.00 H new ATOM 0 HA ILE A 14 -3.394 -3.203 -3.268 1.00 0.00 H new ATOM 0 HB ILE A 14 -1.322 -1.509 -1.816 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -2.579 -3.135 -0.351 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -2.843 -1.450 0.055 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -3.088 0.236 -1.894 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -2.604 -0.270 -3.530 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -4.128 -0.865 -2.830 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -4.986 -2.694 0.041 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -4.976 -1.458 -1.239 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -4.708 -3.168 -1.652 1.00 0.00 H new ATOM 206 N ARG A 15 -2.331 -2.574 -5.416 1.00 0.00 N ATOM 207 CA ARG A 15 -1.739 -2.207 -6.696 1.00 0.00 C ATOM 208 C ARG A 15 -1.238 -0.771 -6.668 1.00 0.00 C ATOM 209 O ARG A 15 -0.242 -0.437 -7.312 1.00 0.00 O ATOM 210 CB ARG A 15 -2.785 -2.373 -7.802 1.00 0.00 C ATOM 211 CG ARG A 15 -3.894 -1.330 -7.626 1.00 0.00 C ATOM 212 CD ARG A 15 -4.965 -1.525 -8.698 1.00 0.00 C ATOM 213 NE ARG A 15 -4.412 -1.256 -10.019 1.00 0.00 N ATOM 214 CZ ARG A 15 -5.135 -1.418 -11.128 1.00 0.00 C ATOM 215 NH1 ARG A 15 -6.376 -1.827 -11.063 1.00 0.00 N ATOM 216 NH2 ARG A 15 -4.603 -1.167 -12.291 1.00 0.00 N ATOM 0 H ARG A 15 -3.306 -2.869 -5.468 1.00 0.00 H new ATOM 0 HA ARG A 15 -0.889 -2.860 -6.891 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -2.316 -2.258 -8.779 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.208 -3.377 -7.768 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -4.338 -1.422 -6.635 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -3.476 -0.326 -7.696 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -5.349 -2.544 -8.657 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -5.807 -0.860 -8.506 1.00 0.00 H new ATOM 0 HE ARG A 15 -3.447 -0.935 -10.098 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -6.801 -2.026 -10.157 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -6.919 -1.947 -11.918 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -3.636 -0.848 -12.351 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -5.153 -1.290 -13.141 1.00 0.00 H new ATOM 230 N SER A 16 -1.926 0.078 -5.919 1.00 0.00 N ATOM 231 CA SER A 16 -1.537 1.475 -5.816 1.00 0.00 C ATOM 232 C SER A 16 -0.179 1.611 -5.131 1.00 0.00 C ATOM 233 O SER A 16 0.631 2.458 -5.503 1.00 0.00 O ATOM 234 CB SER A 16 -2.590 2.259 -5.039 1.00 0.00 C ATOM 235 OG SER A 16 -3.808 2.271 -5.774 1.00 0.00 O ATOM 0 H SER A 16 -2.752 -0.175 -5.377 1.00 0.00 H new ATOM 0 HA SER A 16 -1.459 1.882 -6.824 1.00 0.00 H new ATOM 0 HB2 SER A 16 -2.748 1.806 -4.060 1.00 0.00 H new ATOM 0 HB3 SER A 16 -2.246 3.279 -4.867 1.00 0.00 H new ATOM 0 HG SER A 16 -4.486 2.773 -5.275 1.00 0.00 H new ATOM 241 N CYS A 17 0.055 0.773 -4.123 1.00 0.00 N ATOM 242 CA CYS A 17 1.312 0.810 -3.382 1.00 0.00 C ATOM 243 C CYS A 17 2.403 0.063 -4.143 1.00 0.00 C ATOM 244 O CYS A 17 3.590 0.237 -3.866 1.00 0.00 O ATOM 245 CB CYS A 17 1.112 0.173 -2.006 1.00 0.00 C ATOM 246 SG CYS A 17 0.490 1.416 -0.840 1.00 0.00 S ATOM 0 H CYS A 17 -0.605 0.065 -3.803 1.00 0.00 H new ATOM 0 HA CYS A 17 1.621 1.849 -3.263 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.408 -0.656 -2.078 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.054 -0.239 -1.645 1.00 0.00 H new