USER MOD reduce.3.24.130724 H: found=0, std=0, add=92, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 93 hydrogens (2 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 Set 1.1: A 1 GLY N :NH3+ -172:sc= 1.2 (180deg=-0.0224) USER MOD Set 1.2: A 4 SER OG : rot -150:sc= 0.944 USER MOD Single : A 5 HIS : no HD1:sc= -0.0972 X(o=-0.097,f=0) USER MOD Single : A 9 SER OG : rot -68:sc= 1.27 USER MOD Single : A 11 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 170:sc= -0.0287 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -5.582 6.880 -1.598 1.00 0.00 N ATOM 2 CA GLY A 1 -4.804 6.487 -2.769 1.00 0.00 C ATOM 3 C GLY A 1 -4.585 5.004 -2.775 1.00 0.00 C ATOM 4 O GLY A 1 -5.308 4.276 -2.099 1.00 0.00 O ATOM 0 H1 GLY A 1 -5.842 7.884 -1.675 1.00 0.00 H new ATOM 0 H2 GLY A 1 -6.445 6.302 -1.545 1.00 0.00 H new ATOM 0 H3 GLY A 1 -5.014 6.734 -0.739 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -5.325 6.788 -3.678 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -3.844 7.003 -2.766 1.00 0.00 H new ATOM 10 N CYS A 2 -3.582 4.546 -3.499 1.00 0.00 N ATOM 11 CA CYS A 2 -3.285 3.121 -3.600 1.00 0.00 C ATOM 12 C CYS A 2 -2.783 2.651 -2.246 1.00 0.00 C ATOM 13 O CYS A 2 -3.192 1.628 -1.744 1.00 0.00 O ATOM 14 CB CYS A 2 -2.183 2.888 -4.645 1.00 0.00 C ATOM 15 SG CYS A 2 -2.196 1.278 -5.565 1.00 0.00 S ATOM 0 H CYS A 2 -2.950 5.143 -4.033 1.00 0.00 H new ATOM 0 HA CYS A 2 -4.180 2.575 -3.898 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -2.239 3.693 -5.377 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.220 2.980 -4.143 1.00 0.00 H new ATOM 20 N CYS A 3 -1.944 3.459 -1.623 1.00 0.00 N ATOM 21 CA CYS A 3 -1.332 3.121 -0.352 1.00 0.00 C ATOM 22 C CYS A 3 -2.318 3.226 0.806 1.00 0.00 C ATOM 23 O CYS A 3 -1.996 2.914 1.949 1.00 0.00 O ATOM 24 CB CYS A 3 -0.125 3.993 -0.106 1.00 0.00 C ATOM 25 SG CYS A 3 1.176 3.843 -1.380 1.00 0.00 S ATOM 0 H CYS A 3 -1.667 4.371 -1.986 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.014 2.080 -0.407 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.447 5.033 -0.051 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.301 3.740 0.865 1.00 0.00 H new ATOM 30 N SER A 4 -3.500 3.659 0.488 1.00 0.00 N ATOM 31 CA SER A 4 -4.609 3.728 1.430 1.00 0.00 C ATOM 32 C SER A 4 -5.467 2.458 1.281 1.00 0.00 C ATOM 33 O SER A 4 -6.522 2.309 1.904 1.00 0.00 O ATOM 34 CB SER A 4 -5.460 4.936 1.090 1.00 0.00 C ATOM 35 OG SER A 4 -4.650 6.089 0.888 1.00 0.00 O ATOM 0 H SER A 4 -3.740 3.984 -0.449 1.00 0.00 H new ATOM 0 HA SER A 4 -4.233 3.807 2.450 1.00 0.00 H new ATOM 0 HB2 SER A 4 -6.042 4.734 0.191 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.171 5.123 1.895 1.00 0.00 H new ATOM 0 HG SER A 4 -5.154 6.891 1.140 1.00 0.00 H new ATOM 41 N HIS A 5 -4.992 1.565 0.449 1.00 0.00 N ATOM 42 CA HIS A 5 -5.667 0.346 0.109 1.00 0.00 C ATOM 43 C HIS A 5 -4.684 -0.796 0.350 1.00 0.00 C ATOM 44 O HIS A 5 -3.612 -0.810 -0.264 1.00 0.00 O ATOM 45 CB HIS A 5 -6.104 0.426 -1.378 1.00 0.00 C ATOM 46 CG HIS A 5 -6.828 -0.771 -1.929 1.00 0.00 C ATOM 47 ND1 HIS A 5 -6.584 -1.299 -3.181 1.00 0.00 N ATOM 48 CD2 HIS A 5 -7.835 -1.508 -1.406 1.00 0.00 C ATOM 49 CE1 HIS A 5 -7.426 -2.311 -3.378 1.00 0.00 C ATOM 50 NE2 HIS A 5 -8.210 -2.486 -2.327 1.00 0.00 N ATOM 0 H HIS A 5 -4.095 1.674 -0.024 1.00 0.00 H new ATOM 0 HA HIS A 5 -6.560 0.182 0.712 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -6.746 1.299 -1.499 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -5.216 0.597 -1.986 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -8.277 -1.362 -0.432 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -7.464 -2.909 -4.276 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -8.939 -3.191 -2.214 1.00 0.00 H new ATOM 58 N PRO A 6 -5.034 -1.742 1.269 1.00 0.00 N ATOM 59 CA PRO A 6 -4.185 -2.879 1.721 1.00 0.00 C ATOM 60 C PRO A 6 -3.249 -3.481 0.666 1.00 0.00 C ATOM 61 O PRO A 6 -2.092 -3.788 0.968 1.00 0.00 O ATOM 62 CB PRO A 6 -5.230 -3.885 2.155 1.00 0.00 C ATOM 63 CG PRO A 6 -6.257 -3.037 2.809 1.00 0.00 C ATOM 64 CD PRO A 6 -6.335 -1.776 1.982 1.00 0.00 C ATOM 0 HA PRO A 6 -3.478 -2.560 2.487 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -5.640 -4.433 1.307 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -4.818 -4.624 2.843 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -7.221 -3.544 2.841 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -5.981 -2.813 3.839 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -7.173 -1.805 1.285 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -6.472 -0.894 2.608 1.00 0.00 H new ATOM 72 N VAL A 7 -3.740 -3.606 -0.564 1.00 0.00 N ATOM 73 CA VAL A 7 -2.960 -4.152 -1.668 1.00 0.00 C ATOM 74 C VAL A 7 -1.651 -3.365 -1.857 1.00 0.00 C ATOM 75 O VAL A 7 -0.553 -3.933 -1.789 1.00 0.00 O ATOM 76 CB VAL A 7 -3.782 -4.149 -2.991 1.00 0.00 C ATOM 77 CG1 VAL A 7 -2.972 -4.717 -4.148 1.00 0.00 C ATOM 78 CG2 VAL A 7 -5.068 -4.941 -2.818 1.00 0.00 C ATOM 0 H VAL A 7 -4.688 -3.332 -0.822 1.00 0.00 H new ATOM 0 HA VAL A 7 -2.713 -5.184 -1.418 1.00 0.00 H new ATOM 0 HB VAL A 7 -4.029 -3.114 -3.226 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -3.574 -4.701 -5.056 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -2.076 -4.114 -4.296 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -2.685 -5.744 -3.921 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -5.631 -4.929 -3.751 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -4.828 -5.970 -2.552 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -5.668 -4.492 -2.027 1.00 0.00 H new ATOM 88 N CYS A 8 -1.760 -2.064 -2.000 1.00 0.00 N ATOM 89 CA CYS A 8 -0.593 -1.249 -2.244 1.00 0.00 C ATOM 90 C CYS A 8 0.065 -0.891 -0.910 1.00 0.00 C ATOM 91 O CYS A 8 1.264 -0.604 -0.857 1.00 0.00 O ATOM 92 CB CYS A 8 -0.978 0.014 -3.003 1.00 0.00 C ATOM 93 SG CYS A 8 -2.338 -0.237 -4.206 1.00 0.00 S ATOM 0 H CYS A 8 -2.640 -1.550 -1.952 1.00 0.00 H new ATOM 0 HA CYS A 8 0.116 -1.810 -2.854 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.274 0.781 -2.288 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.102 0.391 -3.531 1.00 0.00 H new ATOM 98 N SER A 9 -0.722 -0.930 0.174 1.00 0.00 N ATOM 99 CA SER A 9 -0.206 -0.672 1.503 1.00 0.00 C ATOM 100 C SER A 9 0.837 -1.733 1.901 1.00 0.00 C ATOM 101 O SER A 9 1.816 -1.439 2.596 1.00 0.00 O ATOM 102 CB SER A 9 -1.336 -0.652 2.524 1.00 0.00 C ATOM 103 OG SER A 9 -2.342 0.277 2.161 1.00 0.00 O ATOM 0 H SER A 9 -1.720 -1.139 0.144 1.00 0.00 H new ATOM 0 HA SER A 9 0.276 0.306 1.490 1.00 0.00 H new ATOM 0 HB2 SER A 9 -1.771 -1.648 2.608 1.00 0.00 H new ATOM 0 HB3 SER A 9 -0.938 -0.395 3.505 1.00 0.00 H new ATOM 0 HG SER A 9 -1.987 1.188 2.233 1.00 0.00 H new ATOM 109 N ALA A 10 0.613 -2.963 1.469 1.00 0.00 N ATOM 110 CA ALA A 10 1.543 -4.041 1.731 1.00 0.00 C ATOM 111 C ALA A 10 2.666 -4.024 0.724 1.00 0.00 C ATOM 112 O ALA A 10 3.787 -4.430 1.039 1.00 0.00 O ATOM 113 CB ALA A 10 0.835 -5.369 1.712 1.00 0.00 C ATOM 0 H ALA A 10 -0.210 -3.237 0.933 1.00 0.00 H new ATOM 0 HA ALA A 10 1.968 -3.895 2.724 1.00 0.00 H new ATOM 0 HB1 ALA A 10 1.551 -6.166 1.911 1.00 0.00 H new ATOM 0 HB2 ALA A 10 0.059 -5.379 2.478 1.00 0.00 H new ATOM 0 HB3 ALA A 10 0.381 -5.525 0.733 1.00 0.00 H new ATOM 119 N MET A 11 2.356 -3.553 -0.488 1.00 0.00 N ATOM 120 CA MET A 11 3.349 -3.403 -1.553 1.00 0.00 C ATOM 121 C MET A 11 4.445 -2.492 -1.092 1.00 0.00 C ATOM 122 O MET A 11 5.631 -2.819 -1.166 1.00 0.00 O ATOM 123 CB MET A 11 2.709 -2.839 -2.824 1.00 0.00 C ATOM 124 CG MET A 11 3.674 -2.636 -3.985 1.00 0.00 C ATOM 125 SD MET A 11 2.878 -1.880 -5.416 1.00 0.00 S ATOM 126 CE MET A 11 4.256 -1.783 -6.559 1.00 0.00 C ATOM 0 H MET A 11 1.414 -3.267 -0.756 1.00 0.00 H new ATOM 0 HA MET A 11 3.759 -4.386 -1.784 1.00 0.00 H new ATOM 0 HB2 MET A 11 1.914 -3.512 -3.144 1.00 0.00 H new ATOM 0 HB3 MET A 11 2.242 -1.883 -2.586 1.00 0.00 H new ATOM 0 HG2 MET A 11 4.503 -2.007 -3.659 1.00 0.00 H new ATOM 0 HG3 MET A 11 4.098 -3.598 -4.274 1.00 0.00 H new ATOM 0 HE1 MET A 11 3.922 -1.335 -7.495 1.00 0.00 H new ATOM 0 HE2 MET A 11 5.046 -1.170 -6.125 1.00 0.00 H new ATOM 0 HE3 MET A 11 4.639 -2.785 -6.753 1.00 0.00 H new ATOM 136 N SER A 12 4.041 -1.375 -0.614 1.00 0.00 N ATOM 137 CA SER A 12 4.931 -0.414 -0.090 1.00 0.00 C ATOM 138 C SER A 12 4.471 -0.007 1.299 1.00 0.00 C ATOM 139 O SER A 12 3.588 0.850 1.445 1.00 0.00 O ATOM 140 CB SER A 12 4.983 0.805 -0.991 1.00 0.00 C ATOM 141 OG SER A 12 6.054 1.667 -0.632 1.00 0.00 O ATOM 0 H SER A 12 3.060 -1.099 -0.576 1.00 0.00 H new ATOM 0 HA SER A 12 5.930 -0.847 -0.033 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.100 0.489 -2.028 1.00 0.00 H new ATOM 0 HB3 SER A 12 4.040 1.347 -0.927 1.00 0.00 H new ATOM 0 HG SER A 12 6.165 2.356 -1.321 1.00 0.00 H new ATOM 147 N PRO A 13 5.027 -0.622 2.348 1.00 0.00 N ATOM 148 CA PRO A 13 4.694 -0.263 3.716 1.00 0.00 C ATOM 149 C PRO A 13 5.366 1.049 4.104 1.00 0.00 C ATOM 150 O PRO A 13 5.070 1.633 5.145 1.00 0.00 O ATOM 151 CB PRO A 13 5.238 -1.425 4.545 1.00 0.00 C ATOM 152 CG PRO A 13 6.323 -2.028 3.723 1.00 0.00 C ATOM 153 CD PRO A 13 5.993 -1.741 2.283 1.00 0.00 C ATOM 0 HA PRO A 13 3.625 -0.110 3.866 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.620 -1.077 5.505 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.456 -2.154 4.759 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.291 -1.603 3.989 1.00 0.00 H new ATOM 0 HG3 PRO A 13 6.388 -3.102 3.897 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.883 -1.466 1.718 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.560 -2.613 1.792 1.00 0.00 H new ATOM 161 N ILE A 14 6.242 1.527 3.219 1.00 0.00 N ATOM 162 CA ILE A 14 6.969 2.757 3.435 1.00 0.00 C ATOM 163 C ILE A 14 6.144 3.912 2.873 1.00 0.00 C ATOM 164 O ILE A 14 6.375 5.087 3.140 1.00 0.00 O ATOM 165 CB ILE A 14 8.383 2.719 2.771 1.00 0.00 C ATOM 166 CG1 ILE A 14 9.114 1.420 3.141 1.00 0.00 C ATOM 167 CG2 ILE A 14 9.218 3.915 3.231 1.00 0.00 C ATOM 168 CD1 ILE A 14 10.475 1.270 2.488 1.00 0.00 C ATOM 0 H ILE A 14 6.460 1.065 2.336 1.00 0.00 H new ATOM 0 HA ILE A 14 7.126 2.892 4.505 1.00 0.00 H new ATOM 0 HB ILE A 14 8.252 2.763 1.690 1.00 0.00 H new ATOM 0 HG12 ILE A 14 9.235 1.379 4.223 1.00 0.00 H new ATOM 0 HG13 ILE A 14 8.491 0.571 2.858 1.00 0.00 H new ATOM 0 HG21 ILE A 14 10.200 3.875 2.760 1.00 0.00 H new ATOM 0 HG22 ILE A 14 8.716 4.840 2.946 1.00 0.00 H new ATOM 0 HG23 ILE A 14 9.333 3.883 4.314 1.00 0.00 H new ATOM 0 HD11 ILE A 14 10.926 0.328 2.799 1.00 0.00 H new ATOM 0 HD12 ILE A 14 10.361 1.277 1.404 1.00 0.00 H new ATOM 0 HD13 ILE A 14 11.117 2.097 2.791 1.00 0.00 H new ATOM 180 N CYS A 15 5.160 3.546 2.131 1.00 0.00 N ATOM 181 CA CYS A 15 4.267 4.487 1.529 1.00 0.00 C ATOM 182 C CYS A 15 3.120 4.727 2.484 1.00 0.00 C ATOM 183 O CYS A 15 2.086 4.053 2.422 1.00 0.00 O ATOM 184 CB CYS A 15 3.755 3.951 0.195 1.00 0.00 C ATOM 185 SG CYS A 15 2.645 5.072 -0.720 1.00 0.00 S ATOM 0 H CYS A 15 4.944 2.572 1.918 1.00 0.00 H new ATOM 0 HA CYS A 15 4.785 5.425 1.332 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.612 3.719 -0.437 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.229 3.014 0.376 1.00 0.00 H new HETATM 190 N NH2 A 16 3.314 5.632 3.402 1.00 0.00 N TER 193 NH2 A 16