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+ -159:sc= 1.3 (180deg=1.09) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 ASN : amide:sc= -0.514 K(o=-0.51,f=-6.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.670 8.462 -3.182 1.00 0.00 N ATOM 2 CA GLY A 1 0.386 8.687 -2.533 1.00 0.00 C ATOM 3 C GLY A 1 0.283 7.815 -1.325 1.00 0.00 C ATOM 4 O GLY A 1 1.309 7.425 -0.768 1.00 0.00 O ATOM 0 H1 GLY A 1 1.903 9.278 -3.782 1.00 0.00 H new ATOM 0 H2 GLY A 1 2.408 8.342 -2.459 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.617 7.605 -3.769 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.288 9.735 -2.249 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -0.427 8.467 -3.225 1.00 0.00 H new ATOM 10 N CYS A 2 -0.917 7.490 -0.920 1.00 0.00 N ATOM 11 CA CYS A 2 -1.123 6.640 0.220 1.00 0.00 C ATOM 12 C CYS A 2 -2.168 5.591 -0.050 1.00 0.00 C ATOM 13 O CYS A 2 -3.257 5.886 -0.546 1.00 0.00 O ATOM 14 CB CYS A 2 -1.474 7.437 1.477 1.00 0.00 C ATOM 15 SG CYS A 2 -0.082 8.391 2.175 1.00 0.00 S ATOM 0 H CYS A 2 -1.776 7.807 -1.370 1.00 0.00 H new ATOM 0 HA CYS A 2 -0.175 6.135 0.403 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -2.288 8.123 1.243 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.845 6.750 2.237 1.00 0.00 H new ATOM 20 N CYS A 3 -1.795 4.377 0.194 1.00 0.00 N ATOM 21 CA CYS A 3 -2.670 3.255 0.115 1.00 0.00 C ATOM 22 C CYS A 3 -2.901 2.751 1.520 1.00 0.00 C ATOM 23 O CYS A 3 -1.924 2.510 2.260 1.00 0.00 O ATOM 24 CB CYS A 3 -2.018 2.081 -0.624 1.00 0.00 C ATOM 25 SG CYS A 3 -1.391 2.341 -2.318 1.00 0.00 S ATOM 0 H CYS A 3 -0.842 4.132 0.462 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.576 3.574 -0.400 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.185 1.731 -0.015 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.747 1.271 -0.663 1.00 0.00 H new ATOM 30 N SER A 4 -4.134 2.648 1.918 1.00 0.00 N ATOM 31 CA SER A 4 -4.464 1.929 3.117 1.00 0.00 C ATOM 32 C SER A 4 -4.812 0.495 2.701 1.00 0.00 C ATOM 33 O SER A 4 -4.718 -0.465 3.478 1.00 0.00 O ATOM 34 CB SER A 4 -5.629 2.610 3.835 1.00 0.00 C ATOM 35 OG SER A 4 -6.737 2.793 2.956 1.00 0.00 O ATOM 0 H SER A 4 -4.932 3.054 1.429 1.00 0.00 H new ATOM 0 HA SER A 4 -3.629 1.917 3.817 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.935 2.008 4.690 1.00 0.00 H new ATOM 0 HB3 SER A 4 -5.306 3.576 4.224 1.00 0.00 H new ATOM 0 HG SER A 4 -7.470 3.229 3.439 1.00 0.00 H new ATOM 41 N ARG A 5 -5.186 0.388 1.434 1.00 0.00 N ATOM 42 CA ARG A 5 -5.600 -0.845 0.797 1.00 0.00 C ATOM 43 C ARG A 5 -4.407 -1.628 0.244 1.00 0.00 C ATOM 44 O ARG A 5 -3.314 -1.069 0.028 1.00 0.00 O ATOM 45 CB ARG A 5 -6.530 -0.520 -0.392 1.00 0.00 C ATOM 46 CG ARG A 5 -5.891 0.403 -1.430 1.00 0.00 C ATOM 47 CD ARG A 5 -6.694 0.489 -2.719 1.00 0.00 C ATOM 48 NE ARG A 5 -6.625 -0.760 -3.494 1.00 0.00 N ATOM 49 CZ ARG A 5 -6.563 -0.839 -4.833 1.00 0.00 C ATOM 50 NH1 ARG A 5 -6.530 0.266 -5.577 1.00 0.00 N ATOM 51 NH2 ARG A 5 -6.499 -2.031 -5.422 1.00 0.00 N ATOM 0 H ARG A 5 -5.209 1.189 0.802 1.00 0.00 H new ATOM 0 HA ARG A 5 -6.106 -1.446 1.553 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -6.825 -1.450 -0.877 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -7.440 -0.054 -0.015 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -5.786 1.402 -1.006 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -4.886 0.046 -1.657 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -7.734 0.713 -2.484 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -6.319 1.314 -3.326 1.00 0.00 H new ATOM 0 HE ARG A 5 -6.624 -1.636 -2.972 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -6.552 1.183 -5.130 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -6.483 0.195 -6.593 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -6.497 -2.880 -4.856 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -6.452 -2.096 -6.439 1.00 0.00 H new ATOM 65 N PRO A 6 -4.591 -2.937 0.022 1.00 0.00 N ATOM 66 CA PRO A 6 -3.636 -3.739 -0.717 1.00 0.00 C ATOM 67 C PRO A 6 -3.711 -3.336 -2.205 1.00 0.00 C ATOM 68 O PRO A 6 -4.690 -2.718 -2.623 1.00 0.00 O ATOM 69 CB PRO A 6 -4.138 -5.175 -0.511 1.00 0.00 C ATOM 70 CG PRO A 6 -5.588 -5.035 -0.238 1.00 0.00 C ATOM 71 CD PRO A 6 -5.736 -3.746 0.507 1.00 0.00 C ATOM 0 HA PRO A 6 -2.601 -3.618 -0.397 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -3.959 -5.787 -1.395 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -3.624 -5.658 0.320 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -6.161 -5.020 -1.165 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -5.958 -5.873 0.352 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.689 -3.264 0.291 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -5.693 -3.898 1.586 1.00 0.00 H new ATOM 79 N PRO A 7 -2.721 -3.673 -3.030 1.00 0.00 N ATOM 80 CA PRO A 7 -1.563 -4.470 -2.661 1.00 0.00 C ATOM 81 C PRO A 7 -0.356 -3.621 -2.321 1.00 0.00 C ATOM 82 O PRO A 7 0.785 -3.989 -2.573 1.00 0.00 O ATOM 83 CB PRO A 7 -1.325 -5.240 -3.928 1.00 0.00 C ATOM 84 CG PRO A 7 -1.712 -4.306 -5.037 1.00 0.00 C ATOM 85 CD PRO A 7 -2.659 -3.292 -4.447 1.00 0.00 C ATOM 0 HA PRO A 7 -1.725 -5.078 -1.771 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -0.281 -5.542 -4.014 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -1.924 -6.150 -3.953 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -0.832 -3.816 -5.453 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -2.189 -4.851 -5.852 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -2.289 -2.275 -4.574 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -3.641 -3.336 -4.919 1.00 0.00 H new ATOM 93 N CYS A 8 -0.608 -2.536 -1.698 1.00 0.00 N ATOM 94 CA CYS A 8 0.452 -1.629 -1.309 1.00 0.00 C ATOM 95 C CYS A 8 0.995 -2.002 0.078 1.00 0.00 C ATOM 96 O CYS A 8 1.849 -1.328 0.594 1.00 0.00 O ATOM 97 CB CYS A 8 -0.059 -0.185 -1.272 1.00 0.00 C ATOM 98 SG CYS A 8 -0.802 0.450 -2.832 1.00 0.00 S ATOM 0 H CYS A 8 -1.545 -2.232 -1.434 1.00 0.00 H new ATOM 0 HA CYS A 8 1.250 -1.711 -2.047 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.803 -0.104 -0.480 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.771 0.466 -0.997 1.00 0.00 H new ATOM 103 N ILE A 9 0.520 -3.122 0.641 1.00 0.00 N ATOM 104 CA ILE A 9 0.915 -3.536 1.995 1.00 0.00 C ATOM 105 C ILE A 9 2.306 -4.198 1.977 1.00 0.00 C ATOM 106 O ILE A 9 2.976 -4.326 3.007 1.00 0.00 O ATOM 107 CB ILE A 9 -0.156 -4.474 2.640 1.00 0.00 C ATOM 108 CG1 ILE A 9 -1.539 -3.811 2.552 1.00 0.00 C ATOM 109 CG2 ILE A 9 0.185 -4.762 4.105 1.00 0.00 C ATOM 110 CD1 ILE A 9 -2.677 -4.677 3.042 1.00 0.00 C ATOM 0 H ILE A 9 -0.135 -3.755 0.182 1.00 0.00 H new ATOM 0 HA ILE A 9 0.976 -2.642 2.616 1.00 0.00 H new ATOM 0 HB ILE A 9 -0.165 -5.418 2.095 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -1.524 -2.888 3.132 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -1.730 -3.533 1.516 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -0.574 -5.417 4.533 1.00 0.00 H new ATOM 0 HG22 ILE A 9 1.159 -5.249 4.163 1.00 0.00 H new ATOM 0 HG23 ILE A 9 0.213 -3.826 4.663 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -3.616 -4.133 2.945 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -2.723 -5.589 2.447 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -2.514 -4.935 4.088 1.00 0.00 H new ATOM 122 N ALA A 10 2.732 -4.613 0.798 1.00 0.00 N ATOM 123 CA ALA A 10 4.062 -5.184 0.607 1.00 0.00 C ATOM 124 C ALA A 10 5.098 -4.045 0.598 1.00 0.00 C ATOM 125 O ALA A 10 4.818 -2.942 1.093 1.00 0.00 O ATOM 126 CB ALA A 10 4.092 -5.952 -0.709 1.00 0.00 C ATOM 0 H ALA A 10 2.172 -4.566 -0.053 1.00 0.00 H new ATOM 0 HA ALA A 10 4.302 -5.872 1.418 1.00 0.00 H new ATOM 0 HB1 ALA A 10 5.083 -6.381 -0.857 1.00 0.00 H new ATOM 0 HB2 ALA A 10 3.351 -6.751 -0.681 1.00 0.00 H new ATOM 0 HB3 ALA A 10 3.863 -5.274 -1.531 1.00 0.00 H new ATOM 132 N ASN A 11 6.292 -4.288 0.088 1.00 0.00 N ATOM 133 CA ASN A 11 7.266 -3.207 -0.026 1.00 0.00 C ATOM 134 C ASN A 11 6.870 -2.268 -1.139 1.00 0.00 C ATOM 135 O ASN A 11 7.217 -2.459 -2.307 1.00 0.00 O ATOM 136 CB ASN A 11 8.720 -3.686 -0.177 1.00 0.00 C ATOM 137 CG ASN A 11 9.321 -4.190 1.126 1.00 0.00 C ATOM 138 OD1 ASN A 11 9.899 -3.416 1.902 1.00 0.00 O ATOM 139 ND2 ASN A 11 9.208 -5.463 1.380 1.00 0.00 N ATOM 0 H ASN A 11 6.609 -5.198 -0.247 1.00 0.00 H new ATOM 0 HA ASN A 11 7.247 -2.669 0.922 1.00 0.00 H new ATOM 0 HB2 ASN A 11 8.758 -4.483 -0.920 1.00 0.00 H new ATOM 0 HB3 ASN A 11 9.329 -2.866 -0.558 1.00 0.00 H new ATOM 0 HD21 ASN A 11 9.601 -5.849 2.238 1.00 0.00 H new ATOM 0 HD22 ASN A 11 8.726 -6.074 0.720 1.00 0.00 H new ATOM 146 N ASN A 12 6.036 -1.346 -0.778 1.00 0.00 N ATOM 147 CA ASN A 12 5.514 -0.332 -1.644 1.00 0.00 C ATOM 148 C ASN A 12 5.555 0.987 -0.878 1.00 0.00 C ATOM 149 O ASN A 12 5.110 1.036 0.277 1.00 0.00 O ATOM 150 CB ASN A 12 4.070 -0.695 -2.019 1.00 0.00 C ATOM 151 CG ASN A 12 3.381 0.362 -2.846 1.00 0.00 C ATOM 152 OD1 ASN A 12 2.787 1.270 -2.311 1.00 0.00 O ATOM 153 ND2 ASN A 12 3.431 0.241 -4.139 1.00 0.00 N ATOM 0 H ASN A 12 5.682 -1.274 0.176 1.00 0.00 H new ATOM 0 HA ASN A 12 6.098 -0.247 -2.561 1.00 0.00 H new ATOM 0 HB2 ASN A 12 4.071 -1.634 -2.572 1.00 0.00 H new ATOM 0 HB3 ASN A 12 3.497 -0.863 -1.107 1.00 0.00 H new ATOM 0 HD21 ASN A 12 2.961 0.923 -4.734 1.00 0.00 H new ATOM 0 HD22 ASN A 12 3.940 -0.536 -4.559 1.00 0.00 H new ATOM 160 N PRO A 13 6.092 2.072 -1.471 1.00 0.00 N ATOM 161 CA PRO A 13 6.261 3.355 -0.768 1.00 0.00 C ATOM 162 C PRO A 13 4.947 4.117 -0.516 1.00 0.00 C ATOM 163 O PRO A 13 4.925 5.125 0.208 1.00 0.00 O ATOM 164 CB PRO A 13 7.183 4.173 -1.689 1.00 0.00 C ATOM 165 CG PRO A 13 7.640 3.225 -2.753 1.00 0.00 C ATOM 166 CD PRO A 13 6.592 2.159 -2.852 1.00 0.00 C ATOM 0 HA PRO A 13 6.665 3.185 0.230 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.651 5.020 -2.122 1.00 0.00 H new ATOM 0 HB3 PRO A 13 8.030 4.577 -1.135 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.760 3.740 -3.706 1.00 0.00 H new ATOM 0 HG3 PRO A 13 8.609 2.794 -2.499 1.00 0.00 H new ATOM 0 HD2 PRO A 13 5.802 2.430 -3.553 1.00 0.00 H new ATOM 0 HD3 PRO A 13 7.009 1.211 -3.193 1.00 0.00 H new ATOM 174 N ASP A 14 3.861 3.646 -1.083 1.00 0.00 N ATOM 175 CA ASP A 14 2.570 4.303 -0.916 1.00 0.00 C ATOM 176 C ASP A 14 1.858 3.769 0.286 1.00 0.00 C ATOM 177 O ASP A 14 0.802 4.249 0.635 1.00 0.00 O ATOM 178 CB ASP A 14 1.670 4.159 -2.155 1.00 0.00 C ATOM 179 CG ASP A 14 2.215 4.828 -3.386 1.00 0.00 C ATOM 180 OD1 ASP A 14 3.154 4.297 -3.998 1.00 0.00 O ATOM 181 OD2 ASP A 14 1.690 5.892 -3.796 1.00 0.00 O ATOM 0 H ASP A 14 3.838 2.810 -1.666 1.00 0.00 H new ATOM 0 HA ASP A 14 2.777 5.364 -0.779 1.00 0.00 H new ATOM 0 HB2 ASP A 14 1.524 3.099 -2.364 1.00 0.00 H new ATOM 0 HB3 ASP A 14 0.689 4.578 -1.930 1.00 0.00 H new ATOM 186 N LEU A 15 2.424 2.770 0.923 1.00 0.00 N ATOM 187 CA LEU A 15 1.818 2.221 2.118 1.00 0.00 C ATOM 188 C LEU A 15 1.890 3.225 3.256 1.00 0.00 C ATOM 189 O LEU A 15 2.965 3.499 3.792 1.00 0.00 O ATOM 190 CB LEU A 15 2.488 0.920 2.534 1.00 0.00 C ATOM 191 CG LEU A 15 1.893 0.225 3.765 1.00 0.00 C ATOM 192 CD1 LEU A 15 0.426 -0.136 3.546 1.00 0.00 C ATOM 193 CD2 LEU A 15 2.707 -0.997 4.134 1.00 0.00 C ATOM 0 H LEU A 15 3.296 2.323 0.639 1.00 0.00 H new ATOM 0 HA LEU A 15 0.773 2.008 1.891 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.446 0.227 1.694 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.541 1.122 2.728 1.00 0.00 H new ATOM 0 HG LEU A 15 1.935 0.926 4.599 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.035 -0.627 4.437 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -0.147 0.771 3.351 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.340 -0.810 2.694 1.00 0.00 H new ATOM 0 HD21 LEU A 15 2.268 -1.476 5.010 1.00 0.00 H new ATOM 0 HD22 LEU A 15 2.709 -1.699 3.300 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.731 -0.698 4.359 1.00 0.00 H new ATOM 205 N CYS A 16 0.780 3.814 3.564 1.00 0.00 N ATOM 206 CA CYS A 16 0.701 4.741 4.657 1.00 0.00 C ATOM 207 C CYS A 16 -0.126 4.118 5.762 1.00 0.00 C ATOM 208 O CYS A 16 -1.371 4.173 5.709 1.00 0.00 O ATOM 209 CB CYS A 16 0.127 6.092 4.204 1.00 0.00 C ATOM 210 SG CYS A 16 1.144 6.949 2.931 1.00 0.00 S ATOM 211 OXT CYS A 16 0.468 3.508 6.672 1.00 0.00 O ATOM 0 H CYS A 16 -0.100 3.669 3.068 1.00 0.00 H new ATOM 0 HA CYS A 16 1.702 4.947 5.035 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.876 5.934 3.807 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.027 6.742 5.073 1.00 0.00 H new TER 216 CYS A 16