USER MOD reduce.3.24.130724 H: found=0, std=0, add=103, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 103 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+ -160:sc= 1.24 (180deg=1.1) USER MOD Single : A 4 SER OG : rot 180:sc= 0.0247 USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 ASN : amide:sc= -0.705 K(o=-0.71,f=-5.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.426 7.771 -4.290 1.00 0.00 N ATOM 2 CA GLY A 1 -0.263 8.321 -3.129 1.00 0.00 C ATOM 3 C GLY A 1 -0.563 7.236 -2.139 1.00 0.00 C ATOM 4 O GLY A 1 -0.624 6.067 -2.516 1.00 0.00 O ATOM 0 H1 GLY A 1 0.921 8.534 -4.794 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.116 7.058 -3.979 1.00 0.00 H new ATOM 0 H3 GLY A 1 -0.266 7.328 -4.927 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.354 9.089 -2.662 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -1.189 8.803 -3.442 1.00 0.00 H new ATOM 10 N CYS A 2 -0.765 7.621 -0.889 1.00 0.00 N ATOM 11 CA CYS A 2 -0.974 6.701 0.223 1.00 0.00 C ATOM 12 C CYS A 2 -2.063 5.666 0.005 1.00 0.00 C ATOM 13 O CYS A 2 -3.229 5.989 -0.241 1.00 0.00 O ATOM 14 CB CYS A 2 -1.250 7.453 1.518 1.00 0.00 C ATOM 15 SG CYS A 2 0.180 8.356 2.191 1.00 0.00 S ATOM 0 H CYS A 2 -0.789 8.602 -0.611 1.00 0.00 H new ATOM 0 HA CYS A 2 -0.036 6.151 0.292 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -2.061 8.160 1.346 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.600 6.743 2.267 1.00 0.00 H new ATOM 20 N CYS A 3 -1.664 4.444 0.110 1.00 0.00 N ATOM 21 CA CYS A 3 -2.539 3.315 0.088 1.00 0.00 C ATOM 22 C CYS A 3 -2.616 2.813 1.504 1.00 0.00 C ATOM 23 O CYS A 3 -1.578 2.587 2.129 1.00 0.00 O ATOM 24 CB CYS A 3 -1.953 2.165 -0.719 1.00 0.00 C ATOM 25 SG CYS A 3 -1.493 2.481 -2.446 1.00 0.00 S ATOM 0 H CYS A 3 -0.682 4.191 0.218 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.494 3.617 -0.342 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.065 1.810 -0.197 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.676 1.349 -0.710 1.00 0.00 H new ATOM 30 N SER A 4 -3.783 2.684 2.027 1.00 0.00 N ATOM 31 CA SER A 4 -3.941 2.096 3.323 1.00 0.00 C ATOM 32 C SER A 4 -4.215 0.589 3.188 1.00 0.00 C ATOM 33 O SER A 4 -4.108 -0.180 4.156 1.00 0.00 O ATOM 34 CB SER A 4 -5.055 2.824 4.071 1.00 0.00 C ATOM 35 OG SER A 4 -6.176 3.037 3.217 1.00 0.00 O ATOM 0 H SER A 4 -4.652 2.977 1.580 1.00 0.00 H new ATOM 0 HA SER A 4 -3.023 2.202 3.902 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.359 2.240 4.940 1.00 0.00 H new ATOM 0 HB3 SER A 4 -4.687 3.780 4.442 1.00 0.00 H new ATOM 0 HG SER A 4 -6.881 3.503 3.713 1.00 0.00 H new ATOM 41 N ARG A 5 -4.520 0.181 1.965 1.00 0.00 N ATOM 42 CA ARG A 5 -4.917 -1.183 1.656 1.00 0.00 C ATOM 43 C ARG A 5 -4.009 -1.759 0.539 1.00 0.00 C ATOM 44 O ARG A 5 -3.207 -1.014 -0.056 1.00 0.00 O ATOM 45 CB ARG A 5 -6.384 -1.156 1.177 1.00 0.00 C ATOM 46 CG ARG A 5 -6.560 -0.486 -0.178 1.00 0.00 C ATOM 47 CD ARG A 5 -8.011 -0.241 -0.528 1.00 0.00 C ATOM 48 NE ARG A 5 -8.808 -1.461 -0.562 1.00 0.00 N ATOM 49 CZ ARG A 5 -9.939 -1.614 -1.253 1.00 0.00 C ATOM 50 NH1 ARG A 5 -10.393 -0.633 -2.042 1.00 0.00 N ATOM 51 NH2 ARG A 5 -10.621 -2.748 -1.150 1.00 0.00 N ATOM 0 H ARG A 5 -4.498 0.795 1.151 1.00 0.00 H new ATOM 0 HA ARG A 5 -4.818 -1.814 2.539 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -6.760 -2.178 1.122 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -6.991 -0.632 1.916 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -6.025 0.464 -0.180 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -6.106 -1.110 -0.948 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -8.442 0.447 0.199 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -8.066 0.248 -1.501 1.00 0.00 H new ATOM 0 HE ARG A 5 -8.476 -2.257 -0.017 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -9.873 0.241 -2.119 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -11.259 -0.760 -2.566 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -10.280 -3.495 -0.546 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -11.487 -2.872 -1.675 1.00 0.00 H new ATOM 65 N PRO A 6 -4.080 -3.095 0.283 1.00 0.00 N ATOM 66 CA PRO A 6 -3.389 -3.746 -0.851 1.00 0.00 C ATOM 67 C PRO A 6 -3.748 -3.084 -2.212 1.00 0.00 C ATOM 68 O PRO A 6 -4.777 -2.409 -2.326 1.00 0.00 O ATOM 69 CB PRO A 6 -3.935 -5.176 -0.810 1.00 0.00 C ATOM 70 CG PRO A 6 -4.283 -5.402 0.613 1.00 0.00 C ATOM 71 CD PRO A 6 -4.799 -4.093 1.113 1.00 0.00 C ATOM 0 HA PRO A 6 -2.304 -3.676 -0.767 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -4.808 -5.286 -1.454 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -3.192 -5.894 -1.155 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -5.036 -6.184 0.713 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -3.412 -5.724 1.183 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -5.879 -4.014 0.989 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -4.589 -3.958 2.174 1.00 0.00 H new ATOM 79 N PRO A 7 -2.931 -3.293 -3.275 1.00 0.00 N ATOM 80 CA PRO A 7 -1.747 -4.164 -3.268 1.00 0.00 C ATOM 81 C PRO A 7 -0.489 -3.452 -2.828 1.00 0.00 C ATOM 82 O PRO A 7 0.620 -3.945 -2.968 1.00 0.00 O ATOM 83 CB PRO A 7 -1.633 -4.627 -4.714 1.00 0.00 C ATOM 84 CG PRO A 7 -2.635 -3.817 -5.501 1.00 0.00 C ATOM 85 CD PRO A 7 -3.117 -2.712 -4.599 1.00 0.00 C ATOM 0 HA PRO A 7 -1.857 -4.981 -2.555 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -0.623 -4.470 -5.093 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -1.843 -5.693 -4.798 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -2.177 -3.407 -6.401 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -3.468 -4.442 -5.823 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -2.537 -1.799 -4.728 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -4.160 -2.457 -4.789 1.00 0.00 H new ATOM 93 N CYS A 8 -0.694 -2.365 -2.197 1.00 0.00 N ATOM 94 CA CYS A 8 0.391 -1.537 -1.691 1.00 0.00 C ATOM 95 C CYS A 8 0.751 -2.016 -0.283 1.00 0.00 C ATOM 96 O CYS A 8 1.508 -1.388 0.411 1.00 0.00 O ATOM 97 CB CYS A 8 -0.057 -0.071 -1.592 1.00 0.00 C ATOM 98 SG CYS A 8 -0.886 0.633 -3.078 1.00 0.00 S ATOM 0 H CYS A 8 -1.624 -1.995 -2.000 1.00 0.00 H new ATOM 0 HA CYS A 8 1.242 -1.614 -2.367 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.737 0.022 -0.745 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.818 0.539 -1.367 1.00 0.00 H new ATOM 103 N ILE A 9 0.206 -3.176 0.095 1.00 0.00 N ATOM 104 CA ILE A 9 0.387 -3.757 1.427 1.00 0.00 C ATOM 105 C ILE A 9 1.777 -4.378 1.532 1.00 0.00 C ATOM 106 O ILE A 9 2.285 -4.660 2.620 1.00 0.00 O ATOM 107 CB ILE A 9 -0.712 -4.833 1.705 1.00 0.00 C ATOM 108 CG1 ILE A 9 -0.784 -5.231 3.182 1.00 0.00 C ATOM 109 CG2 ILE A 9 -0.533 -6.068 0.830 1.00 0.00 C ATOM 110 CD1 ILE A 9 -1.215 -4.108 4.097 1.00 0.00 C ATOM 0 H ILE A 9 -0.378 -3.742 -0.521 1.00 0.00 H new ATOM 0 HA ILE A 9 0.292 -2.969 2.174 1.00 0.00 H new ATOM 0 HB ILE A 9 -1.661 -4.365 1.444 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -1.480 -6.063 3.291 1.00 0.00 H new ATOM 0 HG13 ILE A 9 0.195 -5.590 3.500 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -1.318 -6.790 1.055 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -0.594 -5.782 -0.220 1.00 0.00 H new ATOM 0 HG23 ILE A 9 0.441 -6.516 1.028 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -1.242 -4.467 5.126 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -0.507 -3.283 4.019 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -2.207 -3.763 3.807 1.00 0.00 H new ATOM 122 N ALA A 10 2.358 -4.610 0.384 1.00 0.00 N ATOM 123 CA ALA A 10 3.706 -5.136 0.266 1.00 0.00 C ATOM 124 C ALA A 10 4.723 -4.042 0.619 1.00 0.00 C ATOM 125 O ALA A 10 4.351 -2.985 1.143 1.00 0.00 O ATOM 126 CB ALA A 10 3.930 -5.630 -1.158 1.00 0.00 C ATOM 0 H ALA A 10 1.906 -4.438 -0.514 1.00 0.00 H new ATOM 0 HA ALA A 10 3.838 -5.969 0.957 1.00 0.00 H new ATOM 0 HB1 ALA A 10 4.941 -6.026 -1.251 1.00 0.00 H new ATOM 0 HB2 ALA A 10 3.210 -6.416 -1.388 1.00 0.00 H new ATOM 0 HB3 ALA A 10 3.799 -4.802 -1.855 1.00 0.00 H new ATOM 132 N ASN A 11 5.993 -4.284 0.355 1.00 0.00 N ATOM 133 CA ASN A 11 7.007 -3.263 0.576 1.00 0.00 C ATOM 134 C ASN A 11 6.868 -2.212 -0.495 1.00 0.00 C ATOM 135 O ASN A 11 7.419 -2.322 -1.596 1.00 0.00 O ATOM 136 CB ASN A 11 8.432 -3.835 0.603 1.00 0.00 C ATOM 137 CG ASN A 11 8.696 -4.726 1.794 1.00 0.00 C ATOM 138 OD1 ASN A 11 8.463 -5.935 1.750 1.00 0.00 O ATOM 139 ND2 ASN A 11 9.176 -4.156 2.865 1.00 0.00 N ATOM 0 H ASN A 11 6.348 -5.168 -0.009 1.00 0.00 H new ATOM 0 HA ASN A 11 6.845 -2.824 1.561 1.00 0.00 H new ATOM 0 HB2 ASN A 11 8.606 -4.402 -0.312 1.00 0.00 H new ATOM 0 HB3 ASN A 11 9.146 -3.012 0.608 1.00 0.00 H new ATOM 0 HD21 ASN A 11 9.369 -4.714 3.697 1.00 0.00 H new ATOM 0 HD22 ASN A 11 9.358 -3.152 2.870 1.00 0.00 H new ATOM 146 N ASN A 12 6.046 -1.259 -0.210 1.00 0.00 N ATOM 147 CA ASN A 12 5.722 -0.216 -1.128 1.00 0.00 C ATOM 148 C ASN A 12 5.741 1.109 -0.390 1.00 0.00 C ATOM 149 O ASN A 12 5.224 1.199 0.733 1.00 0.00 O ATOM 150 CB ASN A 12 4.332 -0.493 -1.734 1.00 0.00 C ATOM 151 CG ASN A 12 3.905 0.523 -2.774 1.00 0.00 C ATOM 152 OD1 ASN A 12 3.295 1.521 -2.455 1.00 0.00 O ATOM 153 ND2 ASN A 12 4.225 0.274 -4.016 1.00 0.00 N ATOM 0 H ASN A 12 5.569 -1.180 0.688 1.00 0.00 H new ATOM 0 HA ASN A 12 6.450 -0.175 -1.938 1.00 0.00 H new ATOM 0 HB2 ASN A 12 4.335 -1.484 -2.187 1.00 0.00 H new ATOM 0 HB3 ASN A 12 3.593 -0.511 -0.933 1.00 0.00 H new ATOM 0 HD21 ASN A 12 3.961 0.929 -4.752 1.00 0.00 H new ATOM 0 HD22 ASN A 12 4.739 -0.576 -4.250 1.00 0.00 H new ATOM 160 N PRO A 13 6.361 2.147 -0.983 1.00 0.00 N ATOM 161 CA PRO A 13 6.485 3.477 -0.356 1.00 0.00 C ATOM 162 C PRO A 13 5.146 4.179 -0.124 1.00 0.00 C ATOM 163 O PRO A 13 5.033 5.046 0.744 1.00 0.00 O ATOM 164 CB PRO A 13 7.324 4.277 -1.356 1.00 0.00 C ATOM 165 CG PRO A 13 7.172 3.557 -2.653 1.00 0.00 C ATOM 166 CD PRO A 13 7.029 2.109 -2.303 1.00 0.00 C ATOM 0 HA PRO A 13 6.926 3.391 0.637 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.972 5.306 -1.432 1.00 0.00 H new ATOM 0 HB3 PRO A 13 8.369 4.320 -1.049 1.00 0.00 H new ATOM 0 HG2 PRO A 13 6.299 3.915 -3.199 1.00 0.00 H new ATOM 0 HG3 PRO A 13 8.038 3.720 -3.294 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.433 1.573 -3.041 1.00 0.00 H new ATOM 0 HD3 PRO A 13 7.996 1.609 -2.251 1.00 0.00 H new ATOM 174 N ASP A 14 4.134 3.782 -0.863 1.00 0.00 N ATOM 175 CA ASP A 14 2.835 4.421 -0.769 1.00 0.00 C ATOM 176 C ASP A 14 2.007 3.842 0.336 1.00 0.00 C ATOM 177 O ASP A 14 0.922 4.318 0.600 1.00 0.00 O ATOM 178 CB ASP A 14 2.061 4.356 -2.090 1.00 0.00 C ATOM 179 CG ASP A 14 2.672 5.191 -3.177 1.00 0.00 C ATOM 180 OD1 ASP A 14 2.425 6.403 -3.223 1.00 0.00 O ATOM 181 OD2 ASP A 14 3.412 4.655 -4.039 1.00 0.00 O ATOM 0 H ASP A 14 4.183 3.019 -1.538 1.00 0.00 H new ATOM 0 HA ASP A 14 3.031 5.469 -0.541 1.00 0.00 H new ATOM 0 HB2 ASP A 14 2.010 3.319 -2.423 1.00 0.00 H new ATOM 0 HB3 ASP A 14 1.036 4.687 -1.920 1.00 0.00 H new ATOM 186 N LEU A 15 2.502 2.817 0.984 1.00 0.00 N ATOM 187 CA LEU A 15 1.777 2.230 2.081 1.00 0.00 C ATOM 188 C LEU A 15 1.869 3.135 3.292 1.00 0.00 C ATOM 189 O LEU A 15 2.921 3.245 3.932 1.00 0.00 O ATOM 190 CB LEU A 15 2.297 0.839 2.425 1.00 0.00 C ATOM 191 CG LEU A 15 1.550 0.106 3.550 1.00 0.00 C ATOM 192 CD1 LEU A 15 0.095 -0.149 3.175 1.00 0.00 C ATOM 193 CD2 LEU A 15 2.245 -1.192 3.892 1.00 0.00 C ATOM 0 H LEU A 15 3.397 2.375 0.773 1.00 0.00 H new ATOM 0 HA LEU A 15 0.735 2.123 1.778 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.256 0.224 1.526 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.347 0.923 2.706 1.00 0.00 H new ATOM 0 HG LEU A 15 1.560 0.749 4.430 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -0.406 -0.669 3.992 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -0.405 0.802 2.990 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.053 -0.762 2.275 1.00 0.00 H new ATOM 0 HD21 LEU A 15 1.701 -1.696 4.691 1.00 0.00 H new ATOM 0 HD22 LEU A 15 2.273 -1.833 3.011 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.263 -0.984 4.222 1.00 0.00 H new ATOM 205 N CYS A 16 0.804 3.803 3.568 1.00 0.00 N ATOM 206 CA CYS A 16 0.733 4.685 4.685 1.00 0.00 C ATOM 207 C CYS A 16 -0.173 4.075 5.721 1.00 0.00 C ATOM 208 O CYS A 16 -1.399 4.155 5.575 1.00 0.00 O ATOM 209 CB CYS A 16 0.247 6.075 4.258 1.00 0.00 C ATOM 210 SG CYS A 16 1.329 6.890 3.014 1.00 0.00 S ATOM 211 OXT CYS A 16 0.340 3.472 6.685 1.00 0.00 O ATOM 0 H CYS A 16 -0.054 3.753 3.019 1.00 0.00 H new ATOM 0 HA CYS A 16 1.727 4.819 5.113 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.760 5.988 3.849 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.179 6.712 5.140 1.00 0.00 H new TER 216 CYS A 16