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+ -166:sc= 1.26 (180deg=1.11) USER MOD Single : A 4 SER OG : rot 180:sc= 0.0933 USER MOD Single : A 11 ASN : amide:sc= 0 K(o=0,f=-0.62) USER MOD Single : A 12 ASN : amide:sc= 0.259 K(o=0.26,f=-9.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.709 8.105 -3.455 1.00 0.00 N ATOM 2 CA GLY A 1 0.437 8.393 -2.818 1.00 0.00 C ATOM 3 C GLY A 1 0.315 7.605 -1.557 1.00 0.00 C ATOM 4 O GLY A 1 1.326 7.168 -1.002 1.00 0.00 O ATOM 0 H1 GLY A 1 1.897 8.815 -4.191 1.00 0.00 H new ATOM 0 H2 GLY A 1 2.468 8.133 -2.744 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.675 7.160 -3.887 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.361 9.458 -2.601 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -0.383 8.146 -3.493 1.00 0.00 H new ATOM 10 N CYS A 2 -0.888 7.400 -1.108 1.00 0.00 N ATOM 11 CA CYS A 2 -1.131 6.670 0.094 1.00 0.00 C ATOM 12 C CYS A 2 -2.234 5.657 -0.075 1.00 0.00 C ATOM 13 O CYS A 2 -3.362 5.982 -0.441 1.00 0.00 O ATOM 14 CB CYS A 2 -1.412 7.608 1.252 1.00 0.00 C ATOM 15 SG CYS A 2 0.076 8.472 1.862 1.00 0.00 S ATOM 0 H CYS A 2 -1.732 7.738 -1.571 1.00 0.00 H new ATOM 0 HA CYS A 2 -0.223 6.113 0.326 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -2.150 8.347 0.940 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.855 7.041 2.070 1.00 0.00 H new ATOM 20 N CYS A 3 -1.884 4.444 0.147 1.00 0.00 N ATOM 21 CA CYS A 3 -2.785 3.329 0.095 1.00 0.00 C ATOM 22 C CYS A 3 -3.141 2.949 1.512 1.00 0.00 C ATOM 23 O CYS A 3 -2.250 2.834 2.367 1.00 0.00 O ATOM 24 CB CYS A 3 -2.103 2.131 -0.556 1.00 0.00 C ATOM 25 SG CYS A 3 -1.372 2.436 -2.198 1.00 0.00 S ATOM 0 H CYS A 3 -0.927 4.179 0.380 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.669 3.603 -0.482 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.317 1.776 0.111 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.832 1.326 -0.647 1.00 0.00 H new ATOM 30 N SER A 4 -4.403 2.797 1.775 1.00 0.00 N ATOM 31 CA SER A 4 -4.873 2.390 3.070 1.00 0.00 C ATOM 32 C SER A 4 -5.049 0.869 3.129 1.00 0.00 C ATOM 33 O SER A 4 -5.309 0.285 4.194 1.00 0.00 O ATOM 34 CB SER A 4 -6.177 3.109 3.331 1.00 0.00 C ATOM 35 OG SER A 4 -6.989 3.065 2.160 1.00 0.00 O ATOM 0 H SER A 4 -5.145 2.953 1.093 1.00 0.00 H new ATOM 0 HA SER A 4 -4.147 2.651 3.840 1.00 0.00 H new ATOM 0 HB2 SER A 4 -6.700 2.643 4.166 1.00 0.00 H new ATOM 0 HB3 SER A 4 -5.983 4.144 3.613 1.00 0.00 H new ATOM 0 HG SER A 4 -7.835 3.530 2.331 1.00 0.00 H new ATOM 41 N ARG A 5 -4.892 0.238 1.986 1.00 0.00 N ATOM 42 CA ARG A 5 -5.102 -1.176 1.839 1.00 0.00 C ATOM 43 C ARG A 5 -4.167 -1.705 0.737 1.00 0.00 C ATOM 44 O ARG A 5 -3.479 -0.900 0.078 1.00 0.00 O ATOM 45 CB ARG A 5 -6.585 -1.445 1.484 1.00 0.00 C ATOM 46 CG ARG A 5 -7.001 -0.891 0.143 1.00 0.00 C ATOM 47 CD ARG A 5 -8.433 -1.229 -0.187 1.00 0.00 C ATOM 48 NE ARG A 5 -8.807 -0.735 -1.517 1.00 0.00 N ATOM 49 CZ ARG A 5 -10.066 -0.569 -1.947 1.00 0.00 C ATOM 50 NH1 ARG A 5 -11.096 -0.837 -1.142 1.00 0.00 N ATOM 51 NH2 ARG A 5 -10.297 -0.135 -3.177 1.00 0.00 N ATOM 0 H ARG A 5 -4.611 0.704 1.123 1.00 0.00 H new ATOM 0 HA ARG A 5 -4.876 -1.692 2.772 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -6.762 -2.521 1.493 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -7.218 -1.012 2.258 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -6.875 0.192 0.143 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -6.346 -1.289 -0.633 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -8.572 -2.309 -0.146 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -9.093 -0.794 0.563 1.00 0.00 H new ATOM 0 HE ARG A 5 -8.053 -0.500 -2.163 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -10.928 -1.170 -0.193 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -12.051 -0.708 -1.476 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -9.516 0.074 -3.799 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -11.256 -0.010 -3.502 1.00 0.00 H new ATOM 65 N PRO A 6 -4.048 -3.054 0.578 1.00 0.00 N ATOM 66 CA PRO A 6 -3.292 -3.675 -0.526 1.00 0.00 C ATOM 67 C PRO A 6 -3.696 -3.103 -1.922 1.00 0.00 C ATOM 68 O PRO A 6 -4.746 -2.466 -2.064 1.00 0.00 O ATOM 69 CB PRO A 6 -3.686 -5.147 -0.421 1.00 0.00 C ATOM 70 CG PRO A 6 -3.985 -5.348 1.016 1.00 0.00 C ATOM 71 CD PRO A 6 -4.610 -4.083 1.489 1.00 0.00 C ATOM 0 HA PRO A 6 -2.221 -3.491 -0.446 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -4.553 -5.371 -1.042 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -2.878 -5.799 -0.754 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -4.659 -6.193 1.159 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -3.076 -5.567 1.576 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -5.697 -4.125 1.425 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -4.360 -3.877 2.530 1.00 0.00 H new ATOM 79 N PRO A 7 -2.885 -3.343 -2.979 1.00 0.00 N ATOM 80 CA PRO A 7 -1.678 -4.176 -2.937 1.00 0.00 C ATOM 81 C PRO A 7 -0.422 -3.402 -2.603 1.00 0.00 C ATOM 82 O PRO A 7 0.685 -3.786 -2.948 1.00 0.00 O ATOM 83 CB PRO A 7 -1.619 -4.702 -4.339 1.00 0.00 C ATOM 84 CG PRO A 7 -2.094 -3.568 -5.178 1.00 0.00 C ATOM 85 CD PRO A 7 -3.110 -2.821 -4.343 1.00 0.00 C ATOM 0 HA PRO A 7 -1.727 -4.938 -2.159 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -0.606 -5.000 -4.610 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -2.253 -5.580 -4.461 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -1.266 -2.917 -5.457 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -2.541 -3.930 -6.104 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -2.955 -1.743 -4.391 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -4.128 -3.012 -4.683 1.00 0.00 H new ATOM 93 N CYS A 8 -0.596 -2.368 -1.884 1.00 0.00 N ATOM 94 CA CYS A 8 0.523 -1.544 -1.445 1.00 0.00 C ATOM 95 C CYS A 8 1.056 -2.068 -0.110 1.00 0.00 C ATOM 96 O CYS A 8 1.931 -1.481 0.483 1.00 0.00 O ATOM 97 CB CYS A 8 0.074 -0.090 -1.295 1.00 0.00 C ATOM 98 SG CYS A 8 -0.741 0.594 -2.783 1.00 0.00 S ATOM 0 H CYS A 8 -1.509 -2.043 -1.566 1.00 0.00 H new ATOM 0 HA CYS A 8 1.317 -1.592 -2.190 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.613 -0.018 -0.452 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.941 0.524 -1.054 1.00 0.00 H new ATOM 103 N ILE A 9 0.529 -3.226 0.318 1.00 0.00 N ATOM 104 CA ILE A 9 0.879 -3.846 1.605 1.00 0.00 C ATOM 105 C ILE A 9 2.261 -4.504 1.529 1.00 0.00 C ATOM 106 O ILE A 9 2.896 -4.805 2.544 1.00 0.00 O ATOM 107 CB ILE A 9 -0.205 -4.884 2.021 1.00 0.00 C ATOM 108 CG1 ILE A 9 -0.049 -5.348 3.473 1.00 0.00 C ATOM 109 CG2 ILE A 9 -0.234 -6.080 1.078 1.00 0.00 C ATOM 110 CD1 ILE A 9 -0.225 -4.248 4.499 1.00 0.00 C ATOM 0 H ILE A 9 -0.153 -3.760 -0.220 1.00 0.00 H new ATOM 0 HA ILE A 9 0.916 -3.066 2.366 1.00 0.00 H new ATOM 0 HB ILE A 9 -1.161 -4.366 1.946 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -0.777 -6.134 3.671 1.00 0.00 H new ATOM 0 HG13 ILE A 9 0.939 -5.790 3.597 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -1.003 -6.781 1.403 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -0.456 -5.740 0.066 1.00 0.00 H new ATOM 0 HG23 ILE A 9 0.737 -6.576 1.089 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -0.099 -4.661 5.500 1.00 0.00 H new ATOM 0 HD12 ILE A 9 0.520 -3.471 4.330 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -1.223 -3.820 4.406 1.00 0.00 H new ATOM 122 N ALA A 10 2.689 -4.735 0.315 1.00 0.00 N ATOM 123 CA ALA A 10 4.026 -5.249 0.026 1.00 0.00 C ATOM 124 C ALA A 10 5.048 -4.134 0.265 1.00 0.00 C ATOM 125 O ALA A 10 4.705 -3.082 0.823 1.00 0.00 O ATOM 126 CB ALA A 10 4.095 -5.723 -1.421 1.00 0.00 C ATOM 0 H ALA A 10 2.122 -4.574 -0.518 1.00 0.00 H new ATOM 0 HA ALA A 10 4.248 -6.093 0.679 1.00 0.00 H new ATOM 0 HB1 ALA A 10 5.094 -6.105 -1.631 1.00 0.00 H new ATOM 0 HB2 ALA A 10 3.363 -6.515 -1.580 1.00 0.00 H new ATOM 0 HB3 ALA A 10 3.878 -4.889 -2.088 1.00 0.00 H new ATOM 132 N ASN A 11 6.282 -4.331 -0.156 1.00 0.00 N ATOM 133 CA ASN A 11 7.299 -3.305 0.028 1.00 0.00 C ATOM 134 C ASN A 11 7.119 -2.208 -1.003 1.00 0.00 C ATOM 135 O ASN A 11 7.738 -2.212 -2.076 1.00 0.00 O ATOM 136 CB ASN A 11 8.744 -3.859 0.008 1.00 0.00 C ATOM 137 CG ASN A 11 8.997 -4.913 1.079 1.00 0.00 C ATOM 138 OD1 ASN A 11 8.348 -4.930 2.125 1.00 0.00 O ATOM 139 ND2 ASN A 11 9.943 -5.778 0.846 1.00 0.00 N ATOM 0 H ASN A 11 6.605 -5.179 -0.622 1.00 0.00 H new ATOM 0 HA ASN A 11 7.157 -2.892 1.027 1.00 0.00 H new ATOM 0 HB2 ASN A 11 8.948 -4.290 -0.972 1.00 0.00 H new ATOM 0 HB3 ASN A 11 9.444 -3.035 0.146 1.00 0.00 H new ATOM 0 HD21 ASN A 11 10.162 -6.493 1.539 1.00 0.00 H new ATOM 0 HD22 ASN A 11 10.464 -5.740 -0.030 1.00 0.00 H new ATOM 146 N ASN A 12 6.192 -1.343 -0.707 1.00 0.00 N ATOM 147 CA ASN A 12 5.829 -0.220 -1.529 1.00 0.00 C ATOM 148 C ASN A 12 5.661 0.992 -0.611 1.00 0.00 C ATOM 149 O ASN A 12 4.889 0.930 0.360 1.00 0.00 O ATOM 150 CB ASN A 12 4.502 -0.531 -2.277 1.00 0.00 C ATOM 151 CG ASN A 12 4.037 0.571 -3.241 1.00 0.00 C ATOM 152 OD1 ASN A 12 4.287 1.744 -3.043 1.00 0.00 O ATOM 153 ND2 ASN A 12 3.366 0.187 -4.294 1.00 0.00 N ATOM 0 H ASN A 12 5.643 -1.402 0.151 1.00 0.00 H new ATOM 0 HA ASN A 12 6.597 -0.016 -2.275 1.00 0.00 H new ATOM 0 HB2 ASN A 12 4.625 -1.458 -2.838 1.00 0.00 H new ATOM 0 HB3 ASN A 12 3.718 -0.706 -1.541 1.00 0.00 H new ATOM 0 HD21 ASN A 12 3.040 0.877 -4.971 1.00 0.00 H new ATOM 0 HD22 ASN A 12 3.168 -0.803 -4.439 1.00 0.00 H new ATOM 160 N PRO A 13 6.386 2.094 -0.878 1.00 0.00 N ATOM 161 CA PRO A 13 6.317 3.336 -0.072 1.00 0.00 C ATOM 162 C PRO A 13 4.915 3.967 -0.013 1.00 0.00 C ATOM 163 O PRO A 13 4.633 4.786 0.862 1.00 0.00 O ATOM 164 CB PRO A 13 7.273 4.286 -0.786 1.00 0.00 C ATOM 165 CG PRO A 13 8.184 3.409 -1.562 1.00 0.00 C ATOM 166 CD PRO A 13 7.376 2.216 -1.964 1.00 0.00 C ATOM 0 HA PRO A 13 6.571 3.128 0.967 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.733 4.970 -1.440 1.00 0.00 H new ATOM 0 HB3 PRO A 13 7.827 4.897 -0.073 1.00 0.00 H new ATOM 0 HG2 PRO A 13 8.572 3.929 -2.438 1.00 0.00 H new ATOM 0 HG3 PRO A 13 9.043 3.112 -0.961 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.896 2.363 -2.931 1.00 0.00 H new ATOM 0 HD3 PRO A 13 7.994 1.322 -2.048 1.00 0.00 H new ATOM 174 N ASP A 14 4.041 3.579 -0.935 1.00 0.00 N ATOM 175 CA ASP A 14 2.657 4.091 -0.990 1.00 0.00 C ATOM 176 C ASP A 14 1.818 3.621 0.174 1.00 0.00 C ATOM 177 O ASP A 14 0.715 4.092 0.365 1.00 0.00 O ATOM 178 CB ASP A 14 1.938 3.722 -2.304 1.00 0.00 C ATOM 179 CG ASP A 14 2.293 4.590 -3.492 1.00 0.00 C ATOM 180 OD1 ASP A 14 1.495 5.491 -3.844 1.00 0.00 O ATOM 181 OD2 ASP A 14 3.345 4.385 -4.128 1.00 0.00 O ATOM 0 H ASP A 14 4.261 2.904 -1.667 1.00 0.00 H new ATOM 0 HA ASP A 14 2.759 5.175 -0.937 1.00 0.00 H new ATOM 0 HB2 ASP A 14 2.169 2.685 -2.548 1.00 0.00 H new ATOM 0 HB3 ASP A 14 0.862 3.779 -2.140 1.00 0.00 H new ATOM 186 N LEU A 15 2.317 2.696 0.942 1.00 0.00 N ATOM 187 CA LEU A 15 1.570 2.200 2.071 1.00 0.00 C ATOM 188 C LEU A 15 1.611 3.216 3.210 1.00 0.00 C ATOM 189 O LEU A 15 2.643 3.386 3.871 1.00 0.00 O ATOM 190 CB LEU A 15 2.116 0.860 2.549 1.00 0.00 C ATOM 191 CG LEU A 15 1.273 0.136 3.599 1.00 0.00 C ATOM 192 CD1 LEU A 15 -0.070 -0.288 3.021 1.00 0.00 C ATOM 193 CD2 LEU A 15 2.017 -1.053 4.171 1.00 0.00 C ATOM 0 H LEU A 15 3.234 2.269 0.812 1.00 0.00 H new ATOM 0 HA LEU A 15 0.538 2.051 1.755 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.227 0.205 1.685 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.113 1.020 2.958 1.00 0.00 H new ATOM 0 HG LEU A 15 1.083 0.834 4.414 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -0.651 -0.801 3.788 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -0.615 0.593 2.682 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.092 -0.960 2.179 1.00 0.00 H new ATOM 0 HD21 LEU A 15 1.393 -1.549 4.915 1.00 0.00 H new ATOM 0 HD22 LEU A 15 2.253 -1.754 3.370 1.00 0.00 H new ATOM 0 HD23 LEU A 15 2.940 -0.713 4.640 1.00 0.00 H new ATOM 205 N CYS A 16 0.525 3.908 3.404 1.00 0.00 N ATOM 206 CA CYS A 16 0.429 4.877 4.465 1.00 0.00 C ATOM 207 C CYS A 16 -0.608 4.403 5.459 1.00 0.00 C ATOM 208 O CYS A 16 -0.233 3.728 6.445 1.00 0.00 O ATOM 209 CB CYS A 16 0.043 6.257 3.929 1.00 0.00 C ATOM 210 SG CYS A 16 1.166 6.954 2.663 1.00 0.00 S ATOM 211 OXT CYS A 16 -1.818 4.663 5.255 1.00 0.00 O ATOM 0 H CYS A 16 -0.317 3.819 2.835 1.00 0.00 H new ATOM 0 HA CYS A 16 1.403 4.971 4.946 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.960 6.196 3.506 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.007 6.952 4.767 1.00 0.00 H new TER 216 CYS A 16