USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 80 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 CYS SG : rot -57:sc= -1.24! USER MOD Single : A 15 GLN : amide:sc= 0 K(o=0,f=-0.63) USER MOD Single : A 19 CYS SG : rot -83:sc= -2.55! USER MOD Single : A 20 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.644 1.340 -3.943 1.00 0.00 N ATOM 2 CA GLY A 1 2.956 0.958 -3.345 1.00 0.00 C ATOM 3 C GLY A 1 3.889 0.455 -4.441 1.00 0.00 C ATOM 4 O GLY A 1 4.406 -0.659 -4.366 1.00 0.00 O ATOM 0 H1 GLY A 1 1.008 1.683 -3.195 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.789 2.092 -4.646 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.219 0.511 -4.406 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.401 1.815 -2.840 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.812 0.183 -2.592 1.00 0.00 H new ATOM 10 N ARG A 2 4.105 1.287 -5.455 1.00 0.00 N ATOM 11 CA ARG A 2 4.981 0.919 -6.560 1.00 0.00 C ATOM 12 C ARG A 2 6.412 0.734 -6.067 1.00 0.00 C ATOM 13 O ARG A 2 7.128 -0.154 -6.531 1.00 0.00 O ATOM 14 CB ARG A 2 4.947 2.000 -7.642 1.00 0.00 C ATOM 15 CG ARG A 2 3.592 1.969 -8.354 1.00 0.00 C ATOM 16 CD ARG A 2 3.550 3.068 -9.417 1.00 0.00 C ATOM 17 NE ARG A 2 3.543 4.382 -8.787 1.00 0.00 N ATOM 18 CZ ARG A 2 3.538 5.493 -9.518 1.00 0.00 C ATOM 19 NH1 ARG A 2 3.539 5.417 -10.821 1.00 0.00 N1+ ATOM 20 NH2 ARG A 2 3.530 6.660 -8.931 1.00 0.00 N ATOM 0 H ARG A 2 3.688 2.215 -5.534 1.00 0.00 H new ATOM 0 HA ARG A 2 4.627 -0.022 -6.981 1.00 0.00 H new ATOM 0 HB2 ARG A 2 5.113 2.981 -7.196 1.00 0.00 H new ATOM 0 HB3 ARG A 2 5.751 1.836 -8.360 1.00 0.00 H new ATOM 0 HG2 ARG A 2 3.434 0.995 -8.816 1.00 0.00 H new ATOM 0 HG3 ARG A 2 2.787 2.114 -7.634 1.00 0.00 H new ATOM 0 HD2 ARG A 2 4.413 2.978 -10.077 1.00 0.00 H new ATOM 0 HD3 ARG A 2 2.661 2.950 -10.037 1.00 0.00 H new ATOM 0 HE ARG A 2 3.542 4.451 -7.769 1.00 0.00 H new ATOM 0 HH11 ARG A 2 3.544 4.505 -11.279 1.00 0.00 H new ATOM 0 HH12 ARG A 2 3.535 6.269 -11.382 1.00 0.00 H new ATOM 0 HH21 ARG A 2 3.528 6.719 -7.913 1.00 0.00 H new ATOM 0 HH22 ARG A 2 3.526 7.513 -9.491 1.00 0.00 H new ATOM 34 N ILE A 3 6.819 1.578 -5.127 1.00 0.00 N ATOM 35 CA ILE A 3 8.167 1.500 -4.576 1.00 0.00 C ATOM 36 C ILE A 3 8.143 0.779 -3.235 1.00 0.00 C ATOM 37 O ILE A 3 9.174 0.630 -2.578 1.00 0.00 O ATOM 38 CB ILE A 3 8.729 2.910 -4.388 1.00 0.00 C ATOM 39 CG1 ILE A 3 8.208 3.487 -3.063 1.00 0.00 C ATOM 40 CG2 ILE A 3 8.278 3.791 -5.558 1.00 0.00 C ATOM 41 CD1 ILE A 3 8.261 5.018 -3.096 1.00 0.00 C ATOM 0 H ILE A 3 6.240 2.319 -4.732 1.00 0.00 H new ATOM 0 HA ILE A 3 8.800 0.945 -5.268 1.00 0.00 H new ATOM 0 HB ILE A 3 9.818 2.879 -4.362 1.00 0.00 H new ATOM 0 HG12 ILE A 3 7.184 3.155 -2.891 1.00 0.00 H new ATOM 0 HG13 ILE A 3 8.808 3.113 -2.234 1.00 0.00 H new ATOM 0 HG21 ILE A 3 8.676 4.798 -5.430 1.00 0.00 H new ATOM 0 HG22 ILE A 3 8.648 3.371 -6.493 1.00 0.00 H new ATOM 0 HG23 ILE A 3 7.189 3.832 -5.584 1.00 0.00 H new ATOM 0 HD11 ILE A 3 7.889 5.415 -2.152 1.00 0.00 H new ATOM 0 HD12 ILE A 3 9.290 5.343 -3.246 1.00 0.00 H new ATOM 0 HD13 ILE A 3 7.641 5.386 -3.914 1.00 0.00 H new ATOM 53 N ASP A 4 6.956 0.336 -2.832 1.00 0.00 N ATOM 54 CA ASP A 4 6.800 -0.363 -1.563 1.00 0.00 C ATOM 55 C ASP A 4 7.153 0.559 -0.402 1.00 0.00 C ATOM 56 O ASP A 4 7.683 0.116 0.616 1.00 0.00 O ATOM 57 CB ASP A 4 7.705 -1.597 -1.532 1.00 0.00 C ATOM 58 CG ASP A 4 7.161 -2.667 -2.473 1.00 0.00 C ATOM 59 OD1 ASP A 4 6.014 -2.549 -2.874 1.00 0.00 O ATOM 60 OD2 ASP A 4 7.899 -3.588 -2.783 1.00 0.00 O1- ATOM 0 H ASP A 4 6.093 0.448 -3.363 1.00 0.00 H new ATOM 0 HA ASP A 4 5.760 -0.674 -1.464 1.00 0.00 H new ATOM 0 HB2 ASP A 4 8.718 -1.323 -1.827 1.00 0.00 H new ATOM 0 HB3 ASP A 4 7.764 -1.990 -0.517 1.00 0.00 H new ATOM 76 N CYS A 6 9.421 2.678 -0.243 1.00 0.00 N ATOM 77 CA CYS A 6 10.767 3.186 -0.469 1.00 0.00 C ATOM 78 C CYS A 6 11.082 3.186 -1.965 1.00 0.00 C ATOM 79 O CYS A 6 10.788 2.223 -2.673 1.00 0.00 O ATOM 80 CB CYS A 6 11.774 2.333 0.310 1.00 0.00 C ATOM 81 SG CYS A 6 12.271 0.899 -0.674 1.00 0.00 S ATOM 0 HA CYS A 6 10.836 4.213 -0.112 1.00 0.00 H new ATOM 0 HB2 CYS A 6 12.650 2.931 0.563 1.00 0.00 H new ATOM 0 HB3 CYS A 6 11.332 2.003 1.250 1.00 0.00 H new ATOM 0 HG CYS A 6 11.218 0.206 -0.994 1.00 0.00 H new ATOM 86 N PRO A 7 11.641 4.262 -2.451 1.00 0.00 N ATOM 87 CA PRO A 7 11.978 4.428 -3.900 1.00 0.00 C ATOM 88 C PRO A 7 13.124 3.533 -4.360 1.00 0.00 C ATOM 89 O PRO A 7 14.108 4.014 -4.923 1.00 0.00 O ATOM 90 CB PRO A 7 12.360 5.905 -4.016 1.00 0.00 C ATOM 91 CG PRO A 7 12.807 6.306 -2.650 1.00 0.00 C ATOM 92 CD PRO A 7 12.019 5.445 -1.663 1.00 0.00 C ATOM 0 HA PRO A 7 11.142 4.140 -4.537 1.00 0.00 H new ATOM 0 HB2 PRO A 7 13.155 6.049 -4.748 1.00 0.00 H new ATOM 0 HB3 PRO A 7 11.512 6.506 -4.344 1.00 0.00 H new ATOM 0 HG2 PRO A 7 13.879 6.149 -2.531 1.00 0.00 H new ATOM 0 HG3 PRO A 7 12.619 7.365 -2.476 1.00 0.00 H new ATOM 0 HD2 PRO A 7 12.624 5.173 -0.798 1.00 0.00 H new ATOM 0 HD3 PRO A 7 11.142 5.971 -1.285 1.00 0.00 H new ATOM 100 N ALA A 8 12.988 2.232 -4.132 1.00 0.00 N ATOM 101 CA ALA A 8 14.017 1.285 -4.543 1.00 0.00 C ATOM 102 C ALA A 8 13.433 -0.117 -4.667 1.00 0.00 C ATOM 103 O ALA A 8 13.810 -0.881 -5.557 1.00 0.00 O ATOM 104 CB ALA A 8 15.158 1.280 -3.528 1.00 0.00 C ATOM 0 H ALA A 8 12.182 1.811 -3.669 1.00 0.00 H new ATOM 0 HA ALA A 8 14.401 1.593 -5.515 1.00 0.00 H new ATOM 0 HB1 ALA A 8 15.922 0.570 -3.843 1.00 0.00 H new ATOM 0 HB2 ALA A 8 15.593 2.277 -3.465 1.00 0.00 H new ATOM 0 HB3 ALA A 8 14.774 0.990 -2.550 1.00 0.00 H new ATOM 110 N GLY A 9 12.509 -0.450 -3.771 1.00 0.00 N ATOM 111 CA GLY A 9 11.877 -1.765 -3.791 1.00 0.00 C ATOM 112 C GLY A 9 11.282 -2.098 -2.428 1.00 0.00 C ATOM 113 O GLY A 9 11.179 -1.234 -1.558 1.00 0.00 O ATOM 0 H GLY A 9 12.183 0.167 -3.027 1.00 0.00 H new ATOM 0 HA2 GLY A 9 11.095 -1.786 -4.550 1.00 0.00 H new ATOM 0 HA3 GLY A 9 12.610 -2.522 -4.068 1.00 0.00 H new ATOM 117 N GLY A 10 10.894 -3.356 -2.245 1.00 0.00 N ATOM 118 CA GLY A 10 10.318 -3.780 -0.976 1.00 0.00 C ATOM 119 C GLY A 10 11.355 -3.686 0.134 1.00 0.00 C ATOM 120 O GLY A 10 12.536 -3.448 -0.128 1.00 0.00 O ATOM 0 H GLY A 10 10.967 -4.090 -2.949 1.00 0.00 H new ATOM 0 HA2 GLY A 10 9.458 -3.156 -0.733 1.00 0.00 H new ATOM 0 HA3 GLY A 10 9.955 -4.805 -1.058 1.00 0.00 H new ATOM 124 N GLY A 11 10.916 -3.856 1.374 1.00 0.00 N ATOM 125 CA GLY A 11 11.829 -3.767 2.504 1.00 0.00 C ATOM 126 C GLY A 11 12.187 -2.314 2.768 1.00 0.00 C ATOM 127 O GLY A 11 12.190 -1.855 3.909 1.00 0.00 O ATOM 0 H GLY A 11 9.946 -4.054 1.621 1.00 0.00 H new ATOM 0 HA2 GLY A 11 11.368 -4.204 3.390 1.00 0.00 H new ATOM 0 HA3 GLY A 11 12.732 -4.341 2.299 1.00 0.00 H new ATOM 152 N GLU A 14 17.659 -1.357 3.459 1.00 0.00 N ATOM 153 CA GLU A 14 18.975 -0.949 2.985 1.00 0.00 C ATOM 154 C GLU A 14 18.862 -0.295 1.615 1.00 0.00 C ATOM 155 O GLU A 14 19.756 -0.419 0.778 1.00 0.00 O ATOM 156 CB GLU A 14 19.906 -2.161 2.906 1.00 0.00 C ATOM 157 CG GLU A 14 20.201 -2.665 4.320 1.00 0.00 C ATOM 158 CD GLU A 14 21.075 -3.914 4.257 1.00 0.00 C ATOM 159 OE1 GLU A 14 20.837 -4.736 3.389 1.00 0.00 O ATOM 160 OE2 GLU A 14 21.970 -4.026 5.078 1.00 0.00 O1- ATOM 0 HA GLU A 14 19.390 -0.227 3.689 1.00 0.00 H new ATOM 0 HB2 GLU A 14 19.443 -2.951 2.315 1.00 0.00 H new ATOM 0 HB3 GLU A 14 20.834 -1.889 2.403 1.00 0.00 H new ATOM 0 HG2 GLU A 14 20.704 -1.887 4.894 1.00 0.00 H new ATOM 0 HG3 GLU A 14 19.268 -2.890 4.837 1.00 0.00 H new ATOM 167 N GLN A 15 17.749 0.396 1.392 1.00 0.00 N ATOM 168 CA GLN A 15 17.521 1.059 0.117 1.00 0.00 C ATOM 169 C GLN A 15 16.926 2.457 0.301 1.00 0.00 C ATOM 170 O GLN A 15 16.815 3.219 -0.659 1.00 0.00 O ATOM 171 CB GLN A 15 16.593 0.203 -0.749 1.00 0.00 C ATOM 172 CG GLN A 15 17.403 -0.906 -1.425 1.00 0.00 C ATOM 173 CD GLN A 15 16.479 -1.785 -2.261 1.00 0.00 C ATOM 174 OE1 GLN A 15 15.359 -2.082 -1.845 1.00 0.00 O ATOM 175 NE2 GLN A 15 16.879 -2.215 -3.426 1.00 0.00 N ATOM 0 H GLN A 15 16.998 0.510 2.072 1.00 0.00 H new ATOM 0 HA GLN A 15 18.485 1.176 -0.378 1.00 0.00 H new ATOM 0 HB2 GLN A 15 15.804 -0.231 -0.135 1.00 0.00 H new ATOM 0 HB3 GLN A 15 16.107 0.823 -1.502 1.00 0.00 H new ATOM 0 HG2 GLN A 15 18.176 -0.470 -2.058 1.00 0.00 H new ATOM 0 HG3 GLN A 15 17.910 -1.509 -0.672 1.00 0.00 H new ATOM 0 HE21 GLN A 15 17.807 -1.968 -3.770 1.00 0.00 H new ATOM 0 HE22 GLN A 15 16.264 -2.798 -3.993 1.00 0.00 H new ATOM 214 N CYS A 19 11.847 1.885 5.939 1.00 0.00 N ATOM 215 CA CYS A 19 12.433 1.766 7.268 1.00 0.00 C ATOM 216 C CYS A 19 13.462 2.873 7.493 1.00 0.00 C ATOM 217 O CYS A 19 13.743 3.251 8.631 1.00 0.00 O ATOM 218 CB CYS A 19 13.106 0.399 7.419 1.00 0.00 C ATOM 219 SG CYS A 19 13.188 -0.404 5.813 1.00 0.00 S ATOM 0 HA CYS A 19 11.641 1.863 8.010 1.00 0.00 H new ATOM 0 HB2 CYS A 19 14.108 0.518 7.830 1.00 0.00 H new ATOM 0 HB3 CYS A 19 12.545 -0.220 8.120 1.00 0.00 H new ATOM 0 HG CYS A 19 12.058 -0.997 5.566 1.00 0.00 H new ATOM 224 N CYS A 20 14.021 3.385 6.398 1.00 0.00 N ATOM 225 CA CYS A 20 15.019 4.448 6.480 1.00 0.00 C ATOM 226 C CYS A 20 14.514 5.593 7.351 1.00 0.00 C ATOM 227 O CYS A 20 14.531 5.444 8.561 1.00 0.00 O ATOM 228 CB CYS A 20 15.338 4.971 5.077 1.00 0.00 C ATOM 229 SG CYS A 20 16.758 4.065 4.403 1.00 0.00 S ATOM 230 OXT CYS A 20 14.116 6.604 6.793 1.00 0.00 O ATOM 0 H CYS A 20 13.801 3.083 5.449 1.00 0.00 H new ATOM 0 HA CYS A 20 15.923 4.039 6.930 1.00 0.00 H new ATOM 0 HB2 CYS A 20 14.472 4.848 4.426 1.00 0.00 H new ATOM 0 HB3 CYS A 20 15.559 6.038 5.116 1.00 0.00 H new ATOM 0 HG CYS A 20 17.028 4.507 3.211 1.00 0.00 H new