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+ -170:sc= 1.25 (180deg=1.14) USER MOD Single : A 4 SER OG : rot 31:sc= 0.0206 USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 ASN : amide:sc= 0.212 K(o=0.21,f=-11!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.557 7.469 -4.353 1.00 0.00 N ATOM 2 CA GLY A 1 -0.333 8.015 -3.348 1.00 0.00 C ATOM 3 C GLY A 1 -0.537 7.018 -2.256 1.00 0.00 C ATOM 4 O GLY A 1 -0.562 5.818 -2.524 1.00 0.00 O ATOM 0 H1 GLY A 1 0.830 8.219 -5.019 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.408 7.088 -3.893 1.00 0.00 H new ATOM 0 H3 GLY A 1 0.072 6.707 -4.869 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.086 8.935 -2.939 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -1.291 8.274 -3.800 1.00 0.00 H new ATOM 10 N CYS A 2 -0.658 7.494 -1.041 1.00 0.00 N ATOM 11 CA CYS A 2 -0.814 6.641 0.116 1.00 0.00 C ATOM 12 C CYS A 2 -2.000 5.691 0.030 1.00 0.00 C ATOM 13 O CYS A 2 -3.157 6.099 -0.155 1.00 0.00 O ATOM 14 CB CYS A 2 -0.860 7.450 1.393 1.00 0.00 C ATOM 15 SG CYS A 2 0.750 8.147 1.905 1.00 0.00 S ATOM 0 H CYS A 2 -0.651 8.491 -0.824 1.00 0.00 H new ATOM 0 HA CYS A 2 0.073 6.008 0.132 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.571 8.266 1.266 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.240 6.818 2.196 1.00 0.00 H new ATOM 20 N CYS A 3 -1.683 4.434 0.146 1.00 0.00 N ATOM 21 CA CYS A 3 -2.628 3.358 0.127 1.00 0.00 C ATOM 22 C CYS A 3 -2.891 2.930 1.558 1.00 0.00 C ATOM 23 O CYS A 3 -1.946 2.633 2.297 1.00 0.00 O ATOM 24 CB CYS A 3 -2.022 2.145 -0.588 1.00 0.00 C ATOM 25 SG CYS A 3 -1.336 2.427 -2.256 1.00 0.00 S ATOM 0 H CYS A 3 -0.720 4.119 0.261 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.535 3.690 -0.378 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.229 1.742 0.041 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.791 1.376 -0.663 1.00 0.00 H new ATOM 30 N SER A 4 -4.131 2.923 1.961 1.00 0.00 N ATOM 31 CA SER A 4 -4.502 2.416 3.261 1.00 0.00 C ATOM 32 C SER A 4 -4.921 0.938 3.171 1.00 0.00 C ATOM 33 O SER A 4 -5.409 0.354 4.132 1.00 0.00 O ATOM 34 CB SER A 4 -5.613 3.291 3.846 1.00 0.00 C ATOM 35 OG SER A 4 -6.614 3.582 2.865 1.00 0.00 O ATOM 0 H SER A 4 -4.913 3.266 1.403 1.00 0.00 H new ATOM 0 HA SER A 4 -3.642 2.460 3.930 1.00 0.00 H new ATOM 0 HB2 SER A 4 -6.070 2.784 4.696 1.00 0.00 H new ATOM 0 HB3 SER A 4 -5.187 4.221 4.222 1.00 0.00 H new ATOM 0 HG SER A 4 -6.680 2.836 2.233 1.00 0.00 H new ATOM 41 N ARG A 5 -4.697 0.343 2.012 1.00 0.00 N ATOM 42 CA ARG A 5 -5.146 -1.002 1.714 1.00 0.00 C ATOM 43 C ARG A 5 -4.226 -1.623 0.648 1.00 0.00 C ATOM 44 O ARG A 5 -3.357 -0.916 0.103 1.00 0.00 O ATOM 45 CB ARG A 5 -6.606 -0.945 1.195 1.00 0.00 C ATOM 46 CG ARG A 5 -6.789 -0.129 -0.080 1.00 0.00 C ATOM 47 CD ARG A 5 -8.232 -0.149 -0.553 1.00 0.00 C ATOM 48 NE ARG A 5 -8.685 -1.498 -0.921 1.00 0.00 N ATOM 49 CZ ARG A 5 -9.972 -1.889 -0.992 1.00 0.00 C ATOM 50 NH1 ARG A 5 -10.953 -1.045 -0.700 1.00 0.00 N ATOM 51 NH2 ARG A 5 -10.268 -3.125 -1.365 1.00 0.00 N ATOM 0 H ARG A 5 -4.193 0.787 1.245 1.00 0.00 H new ATOM 0 HA ARG A 5 -5.109 -1.617 2.613 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -6.955 -1.962 1.014 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -7.240 -0.524 1.975 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -6.478 0.900 0.098 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -6.143 -0.526 -0.863 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -8.875 0.244 0.235 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -8.339 0.514 -1.412 1.00 0.00 H new ATOM 0 HE ARG A 5 -7.970 -2.191 -1.139 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -10.736 -0.089 -0.418 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -11.924 -1.352 -0.757 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -9.522 -3.780 -1.598 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -11.242 -3.422 -1.419 1.00 0.00 H new ATOM 65 N PRO A 6 -4.342 -2.959 0.383 1.00 0.00 N ATOM 66 CA PRO A 6 -3.625 -3.620 -0.724 1.00 0.00 C ATOM 67 C PRO A 6 -3.903 -2.910 -2.084 1.00 0.00 C ATOM 68 O PRO A 6 -4.852 -2.122 -2.197 1.00 0.00 O ATOM 69 CB PRO A 6 -4.216 -5.041 -0.726 1.00 0.00 C ATOM 70 CG PRO A 6 -4.677 -5.259 0.668 1.00 0.00 C ATOM 71 CD PRO A 6 -5.152 -3.930 1.158 1.00 0.00 C ATOM 0 HA PRO A 6 -2.543 -3.599 -0.597 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -5.041 -5.126 -1.434 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -3.469 -5.780 -1.016 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -5.479 -5.997 0.703 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -3.867 -5.638 1.292 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.219 -3.795 0.978 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -4.993 -3.818 2.231 1.00 0.00 H new ATOM 79 N PRO A 7 -3.092 -3.166 -3.137 1.00 0.00 N ATOM 80 CA PRO A 7 -1.974 -4.123 -3.130 1.00 0.00 C ATOM 81 C PRO A 7 -0.660 -3.492 -2.717 1.00 0.00 C ATOM 82 O PRO A 7 0.419 -4.019 -2.973 1.00 0.00 O ATOM 83 CB PRO A 7 -1.924 -4.547 -4.576 1.00 0.00 C ATOM 84 CG PRO A 7 -2.262 -3.307 -5.333 1.00 0.00 C ATOM 85 CD PRO A 7 -3.230 -2.535 -4.468 1.00 0.00 C ATOM 0 HA PRO A 7 -2.119 -4.934 -2.416 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -0.937 -4.922 -4.847 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -2.637 -5.346 -4.782 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -1.367 -2.719 -5.536 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -2.709 -3.549 -6.297 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -2.980 -1.474 -4.436 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -4.251 -2.611 -4.843 1.00 0.00 H new ATOM 93 N CYS A 8 -0.772 -2.440 -1.997 1.00 0.00 N ATOM 94 CA CYS A 8 0.383 -1.667 -1.558 1.00 0.00 C ATOM 95 C CYS A 8 0.916 -2.211 -0.231 1.00 0.00 C ATOM 96 O CYS A 8 1.784 -1.625 0.371 1.00 0.00 O ATOM 97 CB CYS A 8 -0.010 -0.192 -1.393 1.00 0.00 C ATOM 98 SG CYS A 8 -0.816 0.551 -2.866 1.00 0.00 S ATOM 0 H CYS A 8 -1.667 -2.067 -1.679 1.00 0.00 H new ATOM 0 HA CYS A 8 1.166 -1.751 -2.312 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.684 -0.102 -0.541 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.884 0.384 -1.154 1.00 0.00 H new ATOM 103 N ILE A 9 0.406 -3.375 0.172 1.00 0.00 N ATOM 104 CA ILE A 9 0.797 -4.040 1.422 1.00 0.00 C ATOM 105 C ILE A 9 2.210 -4.607 1.358 1.00 0.00 C ATOM 106 O ILE A 9 2.815 -4.923 2.385 1.00 0.00 O ATOM 107 CB ILE A 9 -0.186 -5.152 1.816 1.00 0.00 C ATOM 108 CG1 ILE A 9 -0.453 -6.101 0.629 1.00 0.00 C ATOM 109 CG2 ILE A 9 -1.474 -4.552 2.363 1.00 0.00 C ATOM 110 CD1 ILE A 9 -1.336 -7.285 0.961 1.00 0.00 C ATOM 0 H ILE A 9 -0.295 -3.889 -0.361 1.00 0.00 H new ATOM 0 HA ILE A 9 0.772 -3.265 2.188 1.00 0.00 H new ATOM 0 HB ILE A 9 0.264 -5.750 2.608 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -0.916 -5.533 -0.178 1.00 0.00 H new ATOM 0 HG13 ILE A 9 0.501 -6.469 0.252 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -2.160 -5.353 2.638 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -1.250 -3.949 3.243 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -1.935 -3.924 1.601 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -1.472 -7.899 0.071 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -0.867 -7.880 1.744 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -2.306 -6.929 1.308 1.00 0.00 H new ATOM 122 N ALA A 10 2.709 -4.758 0.153 1.00 0.00 N ATOM 123 CA ALA A 10 4.072 -5.205 -0.083 1.00 0.00 C ATOM 124 C ALA A 10 5.047 -4.074 0.285 1.00 0.00 C ATOM 125 O ALA A 10 4.638 -3.062 0.878 1.00 0.00 O ATOM 126 CB ALA A 10 4.228 -5.605 -1.544 1.00 0.00 C ATOM 0 H ALA A 10 2.181 -4.574 -0.700 1.00 0.00 H new ATOM 0 HA ALA A 10 4.296 -6.073 0.537 1.00 0.00 H new ATOM 0 HB1 ALA A 10 5.250 -5.940 -1.722 1.00 0.00 H new ATOM 0 HB2 ALA A 10 3.535 -6.414 -1.776 1.00 0.00 H new ATOM 0 HB3 ALA A 10 4.011 -4.748 -2.181 1.00 0.00 H new ATOM 132 N ASN A 11 6.316 -4.212 -0.053 1.00 0.00 N ATOM 133 CA ASN A 11 7.287 -3.168 0.275 1.00 0.00 C ATOM 134 C ASN A 11 7.144 -1.996 -0.674 1.00 0.00 C ATOM 135 O ASN A 11 7.862 -1.870 -1.675 1.00 0.00 O ATOM 136 CB ASN A 11 8.738 -3.680 0.326 1.00 0.00 C ATOM 137 CG ASN A 11 8.951 -4.724 1.408 1.00 0.00 C ATOM 138 OD1 ASN A 11 9.226 -4.398 2.560 1.00 0.00 O ATOM 139 ND2 ASN A 11 8.852 -5.983 1.047 1.00 0.00 N ATOM 0 H ASN A 11 6.700 -5.019 -0.546 1.00 0.00 H new ATOM 0 HA ASN A 11 7.059 -2.831 1.286 1.00 0.00 H new ATOM 0 HB2 ASN A 11 9.003 -4.106 -0.642 1.00 0.00 H new ATOM 0 HB3 ASN A 11 9.410 -2.840 0.500 1.00 0.00 H new ATOM 0 HD21 ASN A 11 9.005 -6.723 1.732 1.00 0.00 H new ATOM 0 HD22 ASN A 11 8.622 -6.220 0.082 1.00 0.00 H new ATOM 146 N ASN A 12 6.154 -1.205 -0.396 1.00 0.00 N ATOM 147 CA ASN A 12 5.798 -0.064 -1.183 1.00 0.00 C ATOM 148 C ASN A 12 5.803 1.154 -0.264 1.00 0.00 C ATOM 149 O ASN A 12 5.224 1.108 0.837 1.00 0.00 O ATOM 150 CB ASN A 12 4.384 -0.301 -1.789 1.00 0.00 C ATOM 151 CG ASN A 12 3.899 0.779 -2.758 1.00 0.00 C ATOM 152 OD1 ASN A 12 4.257 1.932 -2.662 1.00 0.00 O ATOM 153 ND2 ASN A 12 3.068 0.400 -3.695 1.00 0.00 N ATOM 0 H ASN A 12 5.550 -1.341 0.414 1.00 0.00 H new ATOM 0 HA ASN A 12 6.501 0.098 -2.000 1.00 0.00 H new ATOM 0 HB2 ASN A 12 4.386 -1.259 -2.309 1.00 0.00 H new ATOM 0 HB3 ASN A 12 3.666 -0.383 -0.973 1.00 0.00 H new ATOM 0 HD21 ASN A 12 2.708 1.081 -4.364 1.00 0.00 H new ATOM 0 HD22 ASN A 12 2.780 -0.577 -3.757 1.00 0.00 H new ATOM 160 N PRO A 13 6.478 2.245 -0.666 1.00 0.00 N ATOM 161 CA PRO A 13 6.549 3.483 0.128 1.00 0.00 C ATOM 162 C PRO A 13 5.192 4.175 0.245 1.00 0.00 C ATOM 163 O PRO A 13 4.970 4.993 1.141 1.00 0.00 O ATOM 164 CB PRO A 13 7.517 4.363 -0.666 1.00 0.00 C ATOM 165 CG PRO A 13 7.444 3.841 -2.052 1.00 0.00 C ATOM 166 CD PRO A 13 7.250 2.364 -1.922 1.00 0.00 C ATOM 0 HA PRO A 13 6.866 3.288 1.152 1.00 0.00 H new ATOM 0 HB2 PRO A 13 7.226 5.413 -0.622 1.00 0.00 H new ATOM 0 HB3 PRO A 13 8.530 4.296 -0.270 1.00 0.00 H new ATOM 0 HG2 PRO A 13 6.619 4.297 -2.599 1.00 0.00 H new ATOM 0 HG3 PRO A 13 8.356 4.068 -2.604 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.706 1.951 -2.772 1.00 0.00 H new ATOM 0 HD3 PRO A 13 8.201 1.835 -1.864 1.00 0.00 H new ATOM 174 N ASP A 14 4.281 3.828 -0.648 1.00 0.00 N ATOM 175 CA ASP A 14 2.947 4.396 -0.661 1.00 0.00 C ATOM 176 C ASP A 14 2.055 3.741 0.363 1.00 0.00 C ATOM 177 O ASP A 14 0.919 4.134 0.533 1.00 0.00 O ATOM 178 CB ASP A 14 2.300 4.325 -2.053 1.00 0.00 C ATOM 179 CG ASP A 14 2.924 5.270 -3.050 1.00 0.00 C ATOM 180 OD1 ASP A 14 2.642 6.482 -2.987 1.00 0.00 O ATOM 181 OD2 ASP A 14 3.689 4.834 -3.934 1.00 0.00 O ATOM 0 H ASP A 14 4.447 3.143 -1.385 1.00 0.00 H new ATOM 0 HA ASP A 14 3.059 5.448 -0.398 1.00 0.00 H new ATOM 0 HB2 ASP A 14 2.378 3.306 -2.431 1.00 0.00 H new ATOM 0 HB3 ASP A 14 1.237 4.551 -1.964 1.00 0.00 H new ATOM 186 N LEU A 15 2.556 2.739 1.043 1.00 0.00 N ATOM 187 CA LEU A 15 1.792 2.107 2.090 1.00 0.00 C ATOM 188 C LEU A 15 1.824 2.992 3.321 1.00 0.00 C ATOM 189 O LEU A 15 2.834 3.048 4.033 1.00 0.00 O ATOM 190 CB LEU A 15 2.338 0.721 2.423 1.00 0.00 C ATOM 191 CG LEU A 15 1.562 -0.066 3.485 1.00 0.00 C ATOM 192 CD1 LEU A 15 0.138 -0.336 3.028 1.00 0.00 C ATOM 193 CD2 LEU A 15 2.271 -1.362 3.810 1.00 0.00 C ATOM 0 H LEU A 15 3.485 2.345 0.891 1.00 0.00 H new ATOM 0 HA LEU A 15 0.765 1.978 1.747 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.362 0.131 1.507 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.369 0.829 2.760 1.00 0.00 H new ATOM 0 HG LEU A 15 1.518 0.540 4.390 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -0.392 -0.896 3.799 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -0.373 0.610 2.851 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.156 -0.917 2.106 1.00 0.00 H new ATOM 0 HD21 LEU A 15 1.705 -1.907 4.566 1.00 0.00 H new ATOM 0 HD22 LEU A 15 2.350 -1.969 2.908 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.269 -1.145 4.190 1.00 0.00 H new ATOM 205 N CYS A 16 0.761 3.696 3.544 1.00 0.00 N ATOM 206 CA CYS A 16 0.671 4.609 4.640 1.00 0.00 C ATOM 207 C CYS A 16 -0.501 4.196 5.499 1.00 0.00 C ATOM 208 O CYS A 16 -1.651 4.419 5.093 1.00 0.00 O ATOM 209 CB CYS A 16 0.476 6.044 4.138 1.00 0.00 C ATOM 210 SG CYS A 16 1.684 6.602 2.864 1.00 0.00 S ATOM 211 OXT CYS A 16 -0.286 3.627 6.578 1.00 0.00 O ATOM 0 H CYS A 16 -0.078 3.654 2.965 1.00 0.00 H new ATOM 0 HA CYS A 16 1.595 4.583 5.218 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.529 6.134 3.726 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.533 6.721 4.991 1.00 0.00 H new TER 216 CYS A 16