USER MOD reduce.3.24.130724 H: found=0, std=0, add=97, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 98 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 4 SER OG : rot 180:sc= 0.0332 USER MOD Single : A 11 ASN : amide:sc= 0 K(o=0,f=-0.99) USER MOD Single : A 12 ASN : amide:sc= 0.176 K(o=0.18,f=-10!) USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 -0.784 7.477 -1.000 1.00 0.00 N ATOM 11 CA CYS A 2 -0.877 6.606 0.150 1.00 0.00 C ATOM 12 C CYS A 2 -2.035 5.627 0.073 1.00 0.00 C ATOM 13 O CYS A 2 -3.201 6.003 -0.123 1.00 0.00 O ATOM 14 CB CYS A 2 -0.912 7.387 1.452 1.00 0.00 C ATOM 15 SG CYS A 2 0.678 8.175 1.911 1.00 0.00 S ATOM 0 HA CYS A 2 0.035 6.009 0.136 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.677 8.160 1.377 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.215 6.716 2.255 1.00 0.00 H new ATOM 20 N CYS A 3 -1.692 4.379 0.189 1.00 0.00 N ATOM 21 CA CYS A 3 -2.639 3.311 0.181 1.00 0.00 C ATOM 22 C CYS A 3 -2.797 2.809 1.596 1.00 0.00 C ATOM 23 O CYS A 3 -1.795 2.502 2.265 1.00 0.00 O ATOM 24 CB CYS A 3 -2.105 2.131 -0.620 1.00 0.00 C ATOM 25 SG CYS A 3 -1.507 2.459 -2.309 1.00 0.00 S ATOM 0 H CYS A 3 -0.725 4.071 0.294 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.572 3.679 -0.247 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.287 1.684 -0.055 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.895 1.383 -0.683 1.00 0.00 H new ATOM 30 N SER A 4 -4.004 2.783 2.076 1.00 0.00 N ATOM 31 CA SER A 4 -4.301 2.149 3.326 1.00 0.00 C ATOM 32 C SER A 4 -4.787 0.701 3.097 1.00 0.00 C ATOM 33 O SER A 4 -5.174 -0.007 4.034 1.00 0.00 O ATOM 34 CB SER A 4 -5.297 2.998 4.110 1.00 0.00 C ATOM 35 OG SER A 4 -6.282 3.545 3.244 1.00 0.00 O ATOM 0 H SER A 4 -4.811 3.201 1.612 1.00 0.00 H new ATOM 0 HA SER A 4 -3.396 2.076 3.929 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.777 2.389 4.876 1.00 0.00 H new ATOM 0 HB3 SER A 4 -4.771 3.802 4.625 1.00 0.00 H new ATOM 0 HG SER A 4 -6.912 4.085 3.765 1.00 0.00 H new ATOM 41 N ARG A 5 -4.754 0.271 1.841 1.00 0.00 N ATOM 42 CA ARG A 5 -5.244 -1.042 1.442 1.00 0.00 C ATOM 43 C ARG A 5 -4.274 -1.677 0.429 1.00 0.00 C ATOM 44 O ARG A 5 -3.347 -0.997 -0.051 1.00 0.00 O ATOM 45 CB ARG A 5 -6.637 -0.899 0.783 1.00 0.00 C ATOM 46 CG ARG A 5 -6.629 -0.111 -0.516 1.00 0.00 C ATOM 47 CD ARG A 5 -8.013 -0.005 -1.131 1.00 0.00 C ATOM 48 NE ARG A 5 -8.562 -1.308 -1.548 1.00 0.00 N ATOM 49 CZ ARG A 5 -9.772 -1.473 -2.106 1.00 0.00 C ATOM 50 NH1 ARG A 5 -10.582 -0.437 -2.258 1.00 0.00 N ATOM 51 NH2 ARG A 5 -10.173 -2.676 -2.487 1.00 0.00 N ATOM 0 H ARG A 5 -4.385 0.826 1.068 1.00 0.00 H new ATOM 0 HA ARG A 5 -5.316 -1.676 2.326 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -7.040 -1.893 0.590 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -7.312 -0.412 1.487 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -6.239 0.889 -0.330 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -5.954 -0.590 -1.225 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -8.690 0.454 -0.410 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -7.970 0.658 -1.995 1.00 0.00 H new ATOM 0 HE ARG A 5 -7.986 -2.137 -1.403 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -10.288 0.490 -1.951 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -11.501 -0.566 -2.682 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -9.562 -3.482 -2.357 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -11.093 -2.797 -2.910 1.00 0.00 H new ATOM 65 N PRO A 6 -4.435 -2.997 0.130 1.00 0.00 N ATOM 66 CA PRO A 6 -3.688 -3.677 -0.943 1.00 0.00 C ATOM 67 C PRO A 6 -3.869 -2.964 -2.304 1.00 0.00 C ATOM 68 O PRO A 6 -4.838 -2.211 -2.498 1.00 0.00 O ATOM 69 CB PRO A 6 -4.328 -5.070 -0.990 1.00 0.00 C ATOM 70 CG PRO A 6 -4.859 -5.292 0.375 1.00 0.00 C ATOM 71 CD PRO A 6 -5.307 -3.951 0.867 1.00 0.00 C ATOM 0 HA PRO A 6 -2.614 -3.691 -0.755 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -5.122 -5.115 -1.735 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -3.596 -5.832 -1.258 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -5.688 -5.999 0.361 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -4.094 -5.711 1.028 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.362 -3.777 0.653 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -5.181 -3.857 1.946 1.00 0.00 H new ATOM 79 N PRO A 7 -2.963 -3.188 -3.272 1.00 0.00 N ATOM 80 CA PRO A 7 -1.820 -4.108 -3.152 1.00 0.00 C ATOM 81 C PRO A 7 -0.545 -3.396 -2.728 1.00 0.00 C ATOM 82 O PRO A 7 0.574 -3.816 -3.028 1.00 0.00 O ATOM 83 CB PRO A 7 -1.703 -4.609 -4.563 1.00 0.00 C ATOM 84 CG PRO A 7 -2.028 -3.415 -5.407 1.00 0.00 C ATOM 85 CD PRO A 7 -2.993 -2.571 -4.610 1.00 0.00 C ATOM 0 HA PRO A 7 -1.962 -4.881 -2.397 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -0.700 -4.982 -4.771 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -2.394 -5.430 -4.752 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -1.126 -2.852 -5.644 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -2.472 -3.720 -6.355 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -2.682 -1.527 -4.578 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -3.995 -2.592 -5.040 1.00 0.00 H new ATOM 93 N CYS A 8 -0.732 -2.360 -2.007 1.00 0.00 N ATOM 94 CA CYS A 8 0.362 -1.550 -1.522 1.00 0.00 C ATOM 95 C CYS A 8 0.844 -2.042 -0.147 1.00 0.00 C ATOM 96 O CYS A 8 1.651 -1.396 0.471 1.00 0.00 O ATOM 97 CB CYS A 8 -0.091 -0.093 -1.403 1.00 0.00 C ATOM 98 SG CYS A 8 -0.888 0.606 -2.907 1.00 0.00 S ATOM 0 H CYS A 8 -1.654 -2.029 -1.722 1.00 0.00 H new ATOM 0 HA CYS A 8 1.186 -1.630 -2.231 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.790 -0.014 -0.571 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.774 0.520 -1.152 1.00 0.00 H new ATOM 103 N ILE A 9 0.366 -3.214 0.301 1.00 0.00 N ATOM 104 CA ILE A 9 0.705 -3.729 1.646 1.00 0.00 C ATOM 105 C ILE A 9 2.112 -4.353 1.642 1.00 0.00 C ATOM 106 O ILE A 9 2.744 -4.535 2.691 1.00 0.00 O ATOM 107 CB ILE A 9 -0.359 -4.774 2.159 1.00 0.00 C ATOM 108 CG1 ILE A 9 -1.774 -4.172 2.157 1.00 0.00 C ATOM 109 CG2 ILE A 9 -0.026 -5.281 3.562 1.00 0.00 C ATOM 110 CD1 ILE A 9 -1.969 -2.981 3.082 1.00 0.00 C ATOM 0 H ILE A 9 -0.251 -3.821 -0.239 1.00 0.00 H new ATOM 0 HA ILE A 9 0.693 -2.884 2.334 1.00 0.00 H new ATOM 0 HB ILE A 9 -0.327 -5.617 1.469 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -2.021 -3.867 1.140 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -2.484 -4.950 2.437 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -0.783 -5.999 3.879 1.00 0.00 H new ATOM 0 HG22 ILE A 9 0.951 -5.765 3.552 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -0.008 -4.442 4.257 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -2.998 -2.628 3.009 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -1.759 -3.280 4.109 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -1.290 -2.180 2.792 1.00 0.00 H new ATOM 122 N ALA A 10 2.599 -4.673 0.457 1.00 0.00 N ATOM 123 CA ALA A 10 3.947 -5.215 0.279 1.00 0.00 C ATOM 124 C ALA A 10 4.991 -4.098 0.484 1.00 0.00 C ATOM 125 O ALA A 10 4.687 -3.057 1.076 1.00 0.00 O ATOM 126 CB ALA A 10 4.065 -5.806 -1.118 1.00 0.00 C ATOM 0 H ALA A 10 2.077 -4.567 -0.413 1.00 0.00 H new ATOM 0 HA ALA A 10 4.132 -5.998 1.015 1.00 0.00 H new ATOM 0 HB1 ALA A 10 5.067 -6.212 -1.258 1.00 0.00 H new ATOM 0 HB2 ALA A 10 3.331 -6.602 -1.239 1.00 0.00 H new ATOM 0 HB3 ALA A 10 3.882 -5.028 -1.859 1.00 0.00 H new ATOM 132 N ASN A 11 6.219 -4.309 0.032 1.00 0.00 N ATOM 133 CA ASN A 11 7.238 -3.264 0.126 1.00 0.00 C ATOM 134 C ASN A 11 6.928 -2.157 -0.849 1.00 0.00 C ATOM 135 O ASN A 11 7.367 -2.180 -1.999 1.00 0.00 O ATOM 136 CB ASN A 11 8.677 -3.779 -0.103 1.00 0.00 C ATOM 137 CG ASN A 11 9.218 -4.637 1.025 1.00 0.00 C ATOM 138 OD1 ASN A 11 8.478 -5.337 1.716 1.00 0.00 O ATOM 139 ND2 ASN A 11 10.515 -4.592 1.219 1.00 0.00 N ATOM 0 H ASN A 11 6.534 -5.179 -0.398 1.00 0.00 H new ATOM 0 HA ASN A 11 7.204 -2.891 1.150 1.00 0.00 H new ATOM 0 HB2 ASN A 11 8.701 -4.356 -1.027 1.00 0.00 H new ATOM 0 HB3 ASN A 11 9.339 -2.924 -0.244 1.00 0.00 H new ATOM 0 HD21 ASN A 11 10.939 -5.148 1.961 1.00 0.00 H new ATOM 0 HD22 ASN A 11 11.099 -4.001 0.627 1.00 0.00 H new ATOM 146 N ASN A 12 6.112 -1.251 -0.420 1.00 0.00 N ATOM 147 CA ASN A 12 5.678 -0.139 -1.217 1.00 0.00 C ATOM 148 C ASN A 12 5.733 1.112 -0.343 1.00 0.00 C ATOM 149 O ASN A 12 5.135 1.144 0.724 1.00 0.00 O ATOM 150 CB ASN A 12 4.233 -0.412 -1.734 1.00 0.00 C ATOM 151 CG ASN A 12 3.670 0.661 -2.673 1.00 0.00 C ATOM 152 OD1 ASN A 12 3.998 1.826 -2.579 1.00 0.00 O ATOM 153 ND2 ASN A 12 2.828 0.263 -3.597 1.00 0.00 N ATOM 0 H ASN A 12 5.715 -1.259 0.520 1.00 0.00 H new ATOM 0 HA ASN A 12 6.321 0.004 -2.086 1.00 0.00 H new ATOM 0 HB2 ASN A 12 4.224 -1.370 -2.254 1.00 0.00 H new ATOM 0 HB3 ASN A 12 3.568 -0.508 -0.876 1.00 0.00 H new ATOM 0 HD21 ASN A 12 2.436 0.937 -4.254 1.00 0.00 H new ATOM 0 HD22 ASN A 12 2.566 -0.721 -3.658 1.00 0.00 H new ATOM 160 N PRO A 13 6.469 2.149 -0.774 1.00 0.00 N ATOM 161 CA PRO A 13 6.630 3.404 -0.006 1.00 0.00 C ATOM 162 C PRO A 13 5.332 4.223 0.100 1.00 0.00 C ATOM 163 O PRO A 13 5.243 5.182 0.873 1.00 0.00 O ATOM 164 CB PRO A 13 7.681 4.176 -0.808 1.00 0.00 C ATOM 165 CG PRO A 13 7.578 3.635 -2.185 1.00 0.00 C ATOM 166 CD PRO A 13 7.232 2.187 -2.032 1.00 0.00 C ATOM 0 HA PRO A 13 6.912 3.204 1.028 1.00 0.00 H new ATOM 0 HB2 PRO A 13 7.485 5.248 -0.788 1.00 0.00 H new ATOM 0 HB3 PRO A 13 8.680 4.027 -0.398 1.00 0.00 H new ATOM 0 HG2 PRO A 13 6.813 4.161 -2.755 1.00 0.00 H new ATOM 0 HG3 PRO A 13 8.517 3.757 -2.724 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.640 1.825 -2.872 1.00 0.00 H new ATOM 0 HD3 PRO A 13 8.125 1.564 -1.979 1.00 0.00 H new ATOM 174 N ASP A 14 4.336 3.843 -0.673 1.00 0.00 N ATOM 175 CA ASP A 14 3.038 4.497 -0.649 1.00 0.00 C ATOM 176 C ASP A 14 2.138 3.860 0.381 1.00 0.00 C ATOM 177 O ASP A 14 1.007 4.282 0.569 1.00 0.00 O ATOM 178 CB ASP A 14 2.361 4.522 -2.029 1.00 0.00 C ATOM 179 CG ASP A 14 2.989 5.506 -2.997 1.00 0.00 C ATOM 180 OD1 ASP A 14 2.525 6.673 -3.074 1.00 0.00 O ATOM 181 OD2 ASP A 14 3.943 5.144 -3.721 1.00 0.00 O ATOM 0 H ASP A 14 4.401 3.072 -1.337 1.00 0.00 H new ATOM 0 HA ASP A 14 3.213 5.536 -0.368 1.00 0.00 H new ATOM 0 HB2 ASP A 14 2.402 3.523 -2.462 1.00 0.00 H new ATOM 0 HB3 ASP A 14 1.308 4.772 -1.903 1.00 0.00 H new ATOM 186 N LEU A 15 2.619 2.821 1.025 1.00 0.00 N ATOM 187 CA LEU A 15 1.879 2.203 2.096 1.00 0.00 C ATOM 188 C LEU A 15 1.946 3.102 3.314 1.00 0.00 C ATOM 189 O LEU A 15 2.989 3.199 3.970 1.00 0.00 O ATOM 190 CB LEU A 15 2.451 0.833 2.431 1.00 0.00 C ATOM 191 CG LEU A 15 1.788 0.088 3.590 1.00 0.00 C ATOM 192 CD1 LEU A 15 0.317 -0.167 3.300 1.00 0.00 C ATOM 193 CD2 LEU A 15 2.520 -1.207 3.863 1.00 0.00 C ATOM 0 H LEU A 15 3.520 2.388 0.824 1.00 0.00 H new ATOM 0 HA LEU A 15 0.843 2.068 1.785 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.386 0.208 1.540 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.510 0.951 2.661 1.00 0.00 H new ATOM 0 HG LEU A 15 1.846 0.711 4.482 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -0.133 -0.698 4.139 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -0.196 0.784 3.156 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.223 -0.770 2.397 1.00 0.00 H new ATOM 0 HD21 LEU A 15 2.039 -1.729 4.690 1.00 0.00 H new ATOM 0 HD22 LEU A 15 2.493 -1.835 2.973 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.556 -0.991 4.123 1.00 0.00 H new ATOM 205 N CYS A 16 0.880 3.780 3.587 1.00 0.00 N ATOM 206 CA CYS A 16 0.850 4.687 4.691 1.00 0.00 C ATOM 207 C CYS A 16 -0.191 4.216 5.683 1.00 0.00 C ATOM 208 O CYS A 16 -1.392 4.519 5.511 1.00 0.00 O ATOM 209 CB CYS A 16 0.566 6.113 4.206 1.00 0.00 C ATOM 210 SG CYS A 16 1.709 6.706 2.887 1.00 0.00 S ATOM 211 OXT CYS A 16 0.172 3.489 6.621 1.00 0.00 O ATOM 0 H CYS A 16 0.010 3.723 3.057 1.00 0.00 H new ATOM 0 HA CYS A 16 1.821 4.705 5.185 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.457 6.161 3.833 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.627 6.793 5.056 1.00 0.00 H new