USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 93 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 2 HIS : no HE2:sc= -2.54! C(o=-2.5!,f=-6.6!) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 MET CE :methyl -167:sc= -0.0954 (180deg=-0.543) USER MOD Single : A 11 THR OG1 : rot 88:sc= -0.713 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 8 N HIS A 2 -8.394 -0.501 -4.481 1.00 22.24 N ATOM 9 CA HIS A 2 -7.094 0.056 -4.836 1.00 0.35 C ATOM 10 C HIS A 2 -6.024 -0.383 -3.839 1.00 30.03 C ATOM 11 O HIS A 2 -6.275 -0.458 -2.636 1.00 22.40 O ATOM 12 CB HIS A 2 -7.165 1.583 -4.884 1.00 24.42 C ATOM 13 CG HIS A 2 -5.859 2.254 -4.587 1.00 73.41 C ATOM 14 ND1 HIS A 2 -5.661 3.061 -3.486 1.00 74.31 N ATOM 15 CD2 HIS A 2 -4.682 2.232 -5.254 1.00 23.32 C ATOM 16 CE1 HIS A 2 -4.418 3.508 -3.491 1.00 32.11 C ATOM 17 NE2 HIS A 2 -3.802 3.020 -4.552 1.00 62.31 N ATOM 0 HA HIS A 2 -6.823 -0.319 -5.823 1.00 0.35 H new ATOM 0 HB2 HIS A 2 -7.506 1.892 -5.872 1.00 24.42 H new ATOM 0 HB3 HIS A 2 -7.911 1.926 -4.168 1.00 24.42 H new ATOM 0 HD1 HIS A 2 -6.364 3.278 -2.779 1.00 74.31 H new ATOM 0 HD2 HIS A 2 -4.473 1.695 -6.168 1.00 23.32 H new ATOM 0 HE1 HIS A 2 -3.980 4.162 -2.752 1.00 32.11 H new ATOM 24 N CYS A 3 -4.832 -0.673 -4.348 1.00 60.22 N ATOM 25 CA CYS A 3 -3.725 -1.106 -3.505 1.00 63.33 C ATOM 26 C CYS A 3 -2.392 -0.617 -4.065 1.00 44.52 C ATOM 27 O CYS A 3 -2.199 -0.562 -5.279 1.00 42.14 O ATOM 28 CB CYS A 3 -3.712 -2.632 -3.388 1.00 13.41 C ATOM 29 SG CYS A 3 -5.128 -3.319 -2.471 1.00 41.00 S ATOM 0 H CYS A 3 -4.608 -0.616 -5.341 1.00 60.22 H new ATOM 0 HA CYS A 3 -3.864 -0.673 -2.514 1.00 63.33 H new ATOM 0 HB2 CYS A 3 -3.698 -3.062 -4.389 1.00 13.41 H new ATOM 0 HB3 CYS A 3 -2.790 -2.940 -2.895 1.00 13.41 H new ATOM 33 N ILE A 4 -1.475 -0.264 -3.170 1.00 72.00 N ATOM 34 CA ILE A 4 -0.161 0.219 -3.573 1.00 43.02 C ATOM 35 C ILE A 4 0.918 -0.242 -2.598 1.00 23.43 C ATOM 36 O ILE A 4 0.636 -0.521 -1.432 1.00 53.04 O ATOM 37 CB ILE A 4 -0.129 1.756 -3.666 1.00 64.32 C ATOM 38 CG1 ILE A 4 -0.777 2.376 -2.427 1.00 14.21 C ATOM 39 CG2 ILE A 4 -0.833 2.225 -4.930 1.00 72.41 C ATOM 40 CD1 ILE A 4 -0.632 3.881 -2.360 1.00 20.22 C ATOM 0 H ILE A 4 -1.619 -0.304 -2.161 1.00 72.00 H new ATOM 0 HA ILE A 4 0.039 -0.201 -4.559 1.00 43.02 H new ATOM 0 HB ILE A 4 0.910 2.082 -3.711 1.00 64.32 H new ATOM 0 HG12 ILE A 4 -1.836 2.120 -2.414 1.00 14.21 H new ATOM 0 HG13 ILE A 4 -0.332 1.936 -1.535 1.00 14.21 H new ATOM 0 HG21 ILE A 4 -0.802 3.313 -4.981 1.00 72.41 H new ATOM 0 HG22 ILE A 4 -0.332 1.806 -5.802 1.00 72.41 H new ATOM 0 HG23 ILE A 4 -1.871 1.892 -4.913 1.00 72.41 H new ATOM 0 HD11 ILE A 4 -1.115 4.253 -1.456 1.00 20.22 H new ATOM 0 HD12 ILE A 4 0.426 4.144 -2.341 1.00 20.22 H new ATOM 0 HD13 ILE A 4 -1.103 4.331 -3.234 1.00 20.22 H new ATOM 51 N GLN A 5 2.153 -0.318 -3.083 1.00 32.33 N ATOM 52 CA GLN A 5 3.274 -0.744 -2.253 1.00 63.41 C ATOM 53 C GLN A 5 4.050 0.459 -1.726 1.00 73.12 C ATOM 54 O GLN A 5 4.236 1.448 -2.435 1.00 41.33 O ATOM 55 CB GLN A 5 4.206 -1.658 -3.049 1.00 21.22 C ATOM 56 CG GLN A 5 5.250 -2.358 -2.193 1.00 20.15 C ATOM 57 CD GLN A 5 5.863 -3.559 -2.885 1.00 0.22 C ATOM 58 OE1 GLN A 5 5.220 -4.597 -3.038 1.00 71.15 O ATOM 59 NE2 GLN A 5 7.114 -3.424 -3.308 1.00 20.14 N ATOM 0 H GLN A 5 2.403 -0.090 -4.045 1.00 32.33 H new ATOM 0 HA GLN A 5 2.874 -1.296 -1.402 1.00 63.41 H new ATOM 0 HB2 GLN A 5 3.609 -2.409 -3.566 1.00 21.22 H new ATOM 0 HB3 GLN A 5 4.711 -1.070 -3.815 1.00 21.22 H new ATOM 0 HG2 GLN A 5 6.038 -1.650 -1.937 1.00 20.15 H new ATOM 0 HG3 GLN A 5 4.792 -2.678 -1.257 1.00 20.15 H new ATOM 0 HE21 GLN A 5 7.610 -2.545 -3.160 1.00 20.14 H new ATOM 0 HE22 GLN A 5 7.579 -4.199 -3.781 1.00 20.14 H new ATOM 66 N VAL A 6 4.499 0.367 -0.480 1.00 22.45 N ATOM 67 CA VAL A 6 5.255 1.447 0.142 1.00 5.34 C ATOM 68 C VAL A 6 6.297 0.902 1.113 1.00 62.32 C ATOM 69 O VAL A 6 6.194 -0.221 1.606 1.00 52.40 O ATOM 70 CB VAL A 6 4.329 2.420 0.895 1.00 32.24 C ATOM 71 CG1 VAL A 6 3.715 3.426 -0.067 1.00 12.00 C ATOM 72 CG2 VAL A 6 3.247 1.655 1.641 1.00 32.34 C ATOM 0 H VAL A 6 4.353 -0.445 0.120 1.00 22.45 H new ATOM 0 HA VAL A 6 5.758 1.984 -0.663 1.00 5.34 H new ATOM 0 HB VAL A 6 4.924 2.968 1.625 1.00 32.24 H new ATOM 0 HG11 VAL A 6 3.064 4.105 0.483 1.00 12.00 H new ATOM 0 HG12 VAL A 6 4.507 3.996 -0.552 1.00 12.00 H new ATOM 0 HG13 VAL A 6 3.133 2.898 -0.823 1.00 12.00 H new ATOM 0 HG21 VAL A 6 2.602 2.358 2.168 1.00 32.34 H new ATOM 0 HG22 VAL A 6 2.653 1.079 0.931 1.00 32.34 H new ATOM 0 HG23 VAL A 6 3.709 0.979 2.360 1.00 32.34 H new ATOM 82 N PRO A 7 7.326 1.715 1.394 1.00 21.22 N ATOM 83 CA PRO A 7 8.407 1.335 2.309 1.00 20.50 C ATOM 84 C PRO A 7 7.941 1.262 3.759 1.00 20.12 C ATOM 85 O PRO A 7 7.111 2.052 4.211 1.00 72.14 O ATOM 86 CB PRO A 7 9.432 2.458 2.132 1.00 1.24 C ATOM 87 CG PRO A 7 8.634 3.629 1.672 1.00 55.23 C ATOM 88 CD PRO A 7 7.513 3.066 0.842 1.00 40.44 C ATOM 0 HA PRO A 7 8.799 0.342 2.087 1.00 20.50 H new ATOM 0 HB2 PRO A 7 9.949 2.674 3.067 1.00 1.24 H new ATOM 0 HB3 PRO A 7 10.194 2.187 1.402 1.00 1.24 H new ATOM 0 HG2 PRO A 7 8.246 4.194 2.520 1.00 55.23 H new ATOM 0 HG3 PRO A 7 9.248 4.314 1.086 1.00 55.23 H new ATOM 0 HD2 PRO A 7 6.607 3.665 0.931 1.00 40.44 H new ATOM 0 HD3 PRO A 7 7.773 3.035 -0.216 1.00 40.44 H new ATOM 93 N PRO A 8 8.486 0.293 4.509 1.00 33.13 N ATOM 94 CA PRO A 8 9.474 -0.654 3.983 1.00 51.32 C ATOM 95 C PRO A 8 8.866 -1.633 2.985 1.00 53.24 C ATOM 96 O PRO A 8 7.645 -1.729 2.861 1.00 4.51 O ATOM 97 CB PRO A 8 9.957 -1.394 5.233 1.00 73.20 C ATOM 98 CG PRO A 8 8.826 -1.285 6.198 1.00 65.44 C ATOM 99 CD PRO A 8 8.179 0.045 5.928 1.00 52.02 C ATOM 0 HA PRO A 8 10.270 -0.150 3.435 1.00 51.32 H new ATOM 0 HB2 PRO A 8 10.190 -2.436 5.011 1.00 73.20 H new ATOM 0 HB3 PRO A 8 10.865 -0.943 5.634 1.00 73.20 H new ATOM 0 HG2 PRO A 8 8.115 -2.100 6.060 1.00 65.44 H new ATOM 0 HG3 PRO A 8 9.183 -1.344 7.226 1.00 65.44 H new ATOM 0 HD2 PRO A 8 7.104 0.012 6.107 1.00 52.02 H new ATOM 0 HD3 PRO A 8 8.585 0.827 6.570 1.00 52.02 H new ATOM 104 N MET A 9 9.725 -2.359 2.276 1.00 40.32 N ATOM 105 CA MET A 9 9.271 -3.331 1.289 1.00 43.00 C ATOM 106 C MET A 9 8.064 -4.107 1.808 1.00 43.35 C ATOM 107 O MET A 9 7.142 -4.415 1.053 1.00 45.32 O ATOM 108 CB MET A 9 10.403 -4.300 0.940 1.00 33.40 C ATOM 109 CG MET A 9 11.305 -3.801 -0.177 1.00 42.32 C ATOM 110 SD MET A 9 12.397 -5.086 -0.814 1.00 41.54 S ATOM 111 CE MET A 9 13.163 -5.660 0.700 1.00 64.50 C ATOM 0 H MET A 9 10.739 -2.292 2.367 1.00 40.32 H new ATOM 0 HA MET A 9 8.975 -2.790 0.390 1.00 43.00 H new ATOM 0 HB2 MET A 9 11.006 -4.478 1.831 1.00 33.40 H new ATOM 0 HB3 MET A 9 9.973 -5.258 0.649 1.00 33.40 H new ATOM 0 HG2 MET A 9 10.690 -3.416 -0.991 1.00 42.32 H new ATOM 0 HG3 MET A 9 11.905 -2.969 0.190 1.00 42.32 H new ATOM 0 HE1 MET A 9 14.022 -6.285 0.459 1.00 64.50 H new ATOM 0 HE2 MET A 9 13.492 -4.804 1.289 1.00 64.50 H new ATOM 0 HE3 MET A 9 12.442 -6.241 1.275 1.00 64.50 H new ATOM 119 N ALA A 10 8.077 -4.422 3.100 1.00 52.04 N ATOM 120 CA ALA A 10 6.983 -5.160 3.718 1.00 55.04 C ATOM 121 C ALA A 10 5.911 -4.213 4.245 1.00 70.24 C ATOM 122 O ALA A 10 5.736 -4.067 5.455 1.00 22.13 O ATOM 123 CB ALA A 10 7.509 -6.042 4.840 1.00 51.14 C ATOM 0 H ALA A 10 8.834 -4.177 3.738 1.00 52.04 H new ATOM 0 HA ALA A 10 6.528 -5.793 2.956 1.00 55.04 H new ATOM 0 HB1 ALA A 10 6.681 -6.587 5.293 1.00 51.14 H new ATOM 0 HB2 ALA A 10 8.233 -6.750 4.437 1.00 51.14 H new ATOM 0 HB3 ALA A 10 7.991 -5.421 5.595 1.00 51.14 H new ATOM 129 N THR A 11 5.194 -3.569 3.329 1.00 72.23 N ATOM 130 CA THR A 11 4.139 -2.634 3.701 1.00 43.20 C ATOM 131 C THR A 11 3.221 -2.342 2.521 1.00 31.24 C ATOM 132 O THR A 11 3.552 -1.539 1.649 1.00 63.41 O ATOM 133 CB THR A 11 4.724 -1.306 4.222 1.00 3.15 C ATOM 134 OG1 THR A 11 5.993 -1.540 4.842 1.00 20.53 O ATOM 135 CG2 THR A 11 3.779 -0.654 5.219 1.00 23.51 C ATOM 0 H THR A 11 5.325 -3.678 2.323 1.00 72.23 H new ATOM 0 HA THR A 11 3.564 -3.107 4.497 1.00 43.20 H new ATOM 0 HB THR A 11 4.853 -0.633 3.374 1.00 3.15 H new ATOM 0 HG1 THR A 11 6.700 -1.499 4.165 1.00 20.53 H new ATOM 0 HG21 THR A 11 4.212 0.281 5.573 1.00 23.51 H new ATOM 0 HG22 THR A 11 2.823 -0.451 4.735 1.00 23.51 H new ATOM 0 HG23 THR A 11 3.623 -1.324 6.064 1.00 23.51 H new ATOM 143 N GLU A 12 2.066 -2.999 2.500 1.00 32.12 N ATOM 144 CA GLU A 12 1.098 -2.810 1.425 1.00 54.55 C ATOM 145 C GLU A 12 -0.189 -2.186 1.954 1.00 30.35 C ATOM 146 O GLU A 12 -0.885 -2.781 2.779 1.00 34.10 O ATOM 147 CB GLU A 12 0.790 -4.145 0.745 1.00 63.53 C ATOM 148 CG GLU A 12 1.857 -4.586 -0.243 1.00 41.11 C ATOM 149 CD GLU A 12 3.069 -5.190 0.439 1.00 64.32 C ATOM 150 OE1 GLU A 12 2.921 -5.701 1.568 1.00 2.31 O ATOM 151 OE2 GLU A 12 4.165 -5.152 -0.159 1.00 63.55 O ATOM 0 H GLU A 12 1.777 -3.667 3.215 1.00 32.12 H new ATOM 0 HA GLU A 12 1.535 -2.131 0.693 1.00 54.55 H new ATOM 0 HB2 GLU A 12 0.674 -4.914 1.509 1.00 63.53 H new ATOM 0 HB3 GLU A 12 -0.165 -4.066 0.225 1.00 63.53 H new ATOM 0 HG2 GLU A 12 1.430 -5.316 -0.931 1.00 41.11 H new ATOM 0 HG3 GLU A 12 2.170 -3.730 -0.840 1.00 41.11 H new ATOM 156 N ILE A 13 -0.499 -0.986 1.477 1.00 33.25 N ATOM 157 CA ILE A 13 -1.703 -0.283 1.902 1.00 14.43 C ATOM 158 C ILE A 13 -2.790 -0.360 0.836 1.00 22.33 C ATOM 159 O ILE A 13 -2.530 -0.153 -0.350 1.00 12.44 O ATOM 160 CB ILE A 13 -1.410 1.197 2.213 1.00 40.42 C ATOM 161 CG1 ILE A 13 -0.732 1.867 1.017 1.00 53.33 C ATOM 162 CG2 ILE A 13 -0.542 1.315 3.457 1.00 63.13 C ATOM 163 CD1 ILE A 13 -0.459 3.341 1.225 1.00 72.35 C ATOM 0 H ILE A 13 0.067 -0.480 0.796 1.00 33.25 H new ATOM 0 HA ILE A 13 -2.052 -0.775 2.810 1.00 14.43 H new ATOM 0 HB ILE A 13 -2.354 1.707 2.404 1.00 40.42 H new ATOM 0 HG12 ILE A 13 0.209 1.357 0.810 1.00 53.33 H new ATOM 0 HG13 ILE A 13 -1.362 1.743 0.136 1.00 53.33 H new ATOM 0 HG21 ILE A 13 -0.344 2.367 3.664 1.00 63.13 H new ATOM 0 HG22 ILE A 13 -1.061 0.870 4.306 1.00 63.13 H new ATOM 0 HG23 ILE A 13 0.401 0.793 3.294 1.00 63.13 H new ATOM 0 HD11 ILE A 13 0.023 3.751 0.337 1.00 72.35 H new ATOM 0 HD12 ILE A 13 -1.399 3.864 1.402 1.00 72.35 H new ATOM 0 HD13 ILE A 13 0.196 3.472 2.086 1.00 72.35 H new ATOM 174 N CYS A 14 -4.011 -0.660 1.265 1.00 22.25 N ATOM 175 CA CYS A 14 -5.141 -0.765 0.350 1.00 52.14 C ATOM 176 C CYS A 14 -6.237 0.230 0.721 1.00 42.53 C ATOM 177 O CYS A 14 -6.275 0.738 1.842 1.00 31.33 O ATOM 178 CB CYS A 14 -5.704 -2.188 0.360 1.00 54.33 C ATOM 179 SG CYS A 14 -4.676 -3.399 -0.533 1.00 2.20 S ATOM 0 H CYS A 14 -4.243 -0.835 2.243 1.00 22.25 H new ATOM 0 HA CYS A 14 -4.785 -0.530 -0.653 1.00 52.14 H new ATOM 0 HB2 CYS A 14 -5.818 -2.515 1.393 1.00 54.33 H new ATOM 0 HB3 CYS A 14 -6.700 -2.177 -0.082 1.00 54.33 H new ATOM 183 N PHE A 15 -7.127 0.503 -0.227 1.00 60.50 N ATOM 184 CA PHE A 15 -8.224 1.437 0.001 1.00 74.15 C ATOM 185 C PHE A 15 -9.571 0.726 -0.092 1.00 3.53 C ATOM 186 O PHE A 15 -9.635 -0.475 -0.353 1.00 14.33 O ATOM 187 CB PHE A 15 -8.167 2.580 -1.015 1.00 74.34 C ATOM 188 CG PHE A 15 -7.382 3.767 -0.539 1.00 22.32 C ATOM 189 CD1 PHE A 15 -6.055 3.632 -0.160 1.00 72.31 C ATOM 190 CD2 PHE A 15 -7.970 5.020 -0.466 1.00 21.12 C ATOM 191 CE1 PHE A 15 -5.330 4.723 0.278 1.00 13.22 C ATOM 192 CE2 PHE A 15 -7.249 6.115 -0.029 1.00 13.43 C ATOM 193 CZ PHE A 15 -5.928 5.966 0.346 1.00 51.43 C ATOM 0 H PHE A 15 -7.110 0.091 -1.160 1.00 60.50 H new ATOM 0 HA PHE A 15 -8.118 1.847 1.005 1.00 74.15 H new ATOM 0 HB2 PHE A 15 -7.726 2.211 -1.941 1.00 74.34 H new ATOM 0 HB3 PHE A 15 -9.183 2.897 -1.250 1.00 74.34 H new ATOM 0 HD1 PHE A 15 -5.583 2.662 -0.208 1.00 72.31 H new ATOM 0 HD2 PHE A 15 -9.004 5.142 -0.754 1.00 21.12 H new ATOM 0 HE1 PHE A 15 -4.296 4.604 0.567 1.00 13.22 H new ATOM 0 HE2 PHE A 15 -7.718 7.087 0.019 1.00 13.43 H new ATOM 0 HZ PHE A 15 -5.364 6.820 0.692 1.00 51.43 H new ATOM 202 N SER A 16 -10.647 1.478 0.125 1.00 40.51 N ATOM 203 CA SER A 16 -11.992 0.920 0.072 1.00 3.23 C ATOM 204 C SER A 16 -12.516 0.901 -1.360 1.00 60.32 C ATOM 205 O SER A 16 -13.647 0.489 -1.614 1.00 32.52 O ATOM 206 CB SER A 16 -12.938 1.730 0.961 1.00 24.02 C ATOM 207 OG SER A 16 -12.534 1.674 2.318 1.00 22.13 O ATOM 0 H SER A 16 -10.612 2.475 0.339 1.00 40.51 H new ATOM 0 HA SER A 16 -11.948 -0.106 0.439 1.00 3.23 H new ATOM 0 HB2 SER A 16 -12.958 2.767 0.627 1.00 24.02 H new ATOM 0 HB3 SER A 16 -13.953 1.344 0.864 1.00 24.02 H new ATOM 0 HG SER A 16 -13.153 2.201 2.866 1.00 22.13 H new ATOM 212 N ASP A 17 -11.683 1.348 -2.294 1.00 43.25 N ATOM 213 CA ASP A 17 -12.059 1.381 -3.702 1.00 33.33 C ATOM 214 C ASP A 17 -11.186 0.435 -4.521 1.00 54.32 C ATOM 215 O ASP A 17 -10.886 0.703 -5.686 1.00 12.40 O ATOM 216 CB ASP A 17 -11.944 2.804 -4.250 1.00 14.43 C ATOM 217 CG ASP A 17 -10.705 3.520 -3.747 1.00 64.13 C ATOM 218 OD1 ASP A 17 -10.747 4.062 -2.624 1.00 32.44 O ATOM 219 OD2 ASP A 17 -9.692 3.534 -4.477 1.00 41.10 O ATOM 0 H ASP A 17 -10.743 1.693 -2.101 1.00 43.25 H new ATOM 0 HA ASP A 17 -13.095 1.052 -3.783 1.00 33.33 H new ATOM 0 HB2 ASP A 17 -11.923 2.770 -5.339 1.00 14.43 H new ATOM 0 HB3 ASP A 17 -12.829 3.373 -3.965 1.00 14.43 H new