USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 78 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 Set 1.1: A 5 HIS :FLIP no HD1:sc= -2.55! F(o=-2.9,f=-2.2!) USER MOD Set 1.2: A 8 CYS SG : rot 64:sc= 0.359 USER MOD Single : A 4 SER OG : rot -22:sc= 0.345 USER MOD Single : A 9 SER OG : rot -28:sc= 0.0923 USER MOD Single : A 11 MET CE :methyl -165:sc= -0.0607 (180deg=-0.375) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 15 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 30 N SER A 4 -3.590 4.054 0.604 1.00 0.00 N ATOM 31 CA SER A 4 -4.792 3.884 1.358 1.00 0.00 C ATOM 32 C SER A 4 -5.510 2.580 0.958 1.00 0.00 C ATOM 33 O SER A 4 -6.701 2.386 1.249 1.00 0.00 O ATOM 34 CB SER A 4 -5.671 5.105 1.146 1.00 0.00 C ATOM 35 OG SER A 4 -5.714 5.474 -0.227 1.00 0.00 O ATOM 0 HA SER A 4 -4.559 3.796 2.419 1.00 0.00 H new ATOM 0 HB2 SER A 4 -6.680 4.896 1.501 1.00 0.00 H new ATOM 0 HB3 SER A 4 -5.291 5.938 1.738 1.00 0.00 H new ATOM 0 HG SER A 4 -4.932 5.107 -0.689 1.00 0.00 H new ATOM 41 N HIS A 5 -4.771 1.661 0.354 1.00 0.00 N ATOM 42 CA HIS A 5 -5.325 0.407 -0.105 1.00 0.00 C ATOM 43 C HIS A 5 -4.487 -0.736 0.445 1.00 0.00 C ATOM 44 O HIS A 5 -3.278 -0.739 0.256 1.00 0.00 O ATOM 45 CB HIS A 5 -5.353 0.384 -1.644 1.00 0.00 C ATOM 46 CG HIS A 5 -5.847 -0.888 -2.258 1.00 0.00 C ATOM 47 ND1 HIS A 5 -5.195 -1.781 -3.028 1.00 0.00 N flip ATOM 48 CD2 HIS A 5 -7.114 -1.386 -2.092 1.00 0.00 C flip ATOM 49 CE1 HIS A 5 -6.046 -2.831 -3.330 1.00 0.00 C flip ATOM 50 NE2 HIS A 5 -7.192 -2.545 -2.741 1.00 0.00 N flip ATOM 0 H HIS A 5 -3.773 1.768 0.171 1.00 0.00 H new ATOM 0 HA HIS A 5 -6.348 0.295 0.253 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -5.982 1.204 -1.991 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -4.345 0.578 -2.012 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -7.910 -0.919 -1.532 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -5.819 -3.704 -3.925 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -8.025 -3.133 -2.778 1.00 0.00 H new ATOM 58 N PRO A 6 -5.125 -1.729 1.108 1.00 0.00 N ATOM 59 CA PRO A 6 -4.431 -2.856 1.766 1.00 0.00 C ATOM 60 C PRO A 6 -3.372 -3.532 0.889 1.00 0.00 C ATOM 61 O PRO A 6 -2.245 -3.763 1.329 1.00 0.00 O ATOM 62 CB PRO A 6 -5.566 -3.834 2.069 1.00 0.00 C ATOM 63 CG PRO A 6 -6.755 -2.965 2.252 1.00 0.00 C ATOM 64 CD PRO A 6 -6.592 -1.837 1.276 1.00 0.00 C ATOM 0 HA PRO A 6 -3.875 -2.516 2.640 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -5.711 -4.541 1.252 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -5.359 -4.420 2.965 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -7.675 -3.517 2.061 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -6.813 -2.592 3.275 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -7.089 -2.051 0.330 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.021 -0.911 1.659 1.00 0.00 H new ATOM 72 N VAL A 7 -3.723 -3.803 -0.354 1.00 0.00 N ATOM 73 CA VAL A 7 -2.827 -4.487 -1.271 1.00 0.00 C ATOM 74 C VAL A 7 -1.599 -3.631 -1.602 1.00 0.00 C ATOM 75 O VAL A 7 -0.457 -4.095 -1.479 1.00 0.00 O ATOM 76 CB VAL A 7 -3.551 -4.913 -2.573 1.00 0.00 C ATOM 77 CG1 VAL A 7 -2.601 -5.626 -3.516 1.00 0.00 C ATOM 78 CG2 VAL A 7 -4.739 -5.803 -2.253 1.00 0.00 C ATOM 0 H VAL A 7 -4.628 -3.558 -0.755 1.00 0.00 H new ATOM 0 HA VAL A 7 -2.488 -5.390 -0.762 1.00 0.00 H new ATOM 0 HB VAL A 7 -3.910 -4.011 -3.069 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -3.135 -5.914 -4.422 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -1.778 -4.960 -3.776 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -2.206 -6.517 -3.029 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -5.236 -6.093 -3.179 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -4.395 -6.696 -1.731 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -5.440 -5.260 -1.619 1.00 0.00 H new ATOM 88 N CYS A 8 -1.817 -2.375 -1.964 1.00 0.00 N ATOM 89 CA CYS A 8 -0.696 -1.519 -2.340 1.00 0.00 C ATOM 90 C CYS A 8 0.109 -1.145 -1.113 1.00 0.00 C ATOM 91 O CYS A 8 1.316 -1.029 -1.182 1.00 0.00 O ATOM 92 CB CYS A 8 -1.139 -0.235 -3.015 1.00 0.00 C ATOM 93 SG CYS A 8 -2.281 -0.383 -4.427 1.00 0.00 S ATOM 0 H CYS A 8 -2.735 -1.932 -2.006 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.097 -2.094 -3.046 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.613 0.395 -2.263 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.248 0.292 -3.356 1.00 0.00 H new ATOM 0 HG CYS A 8 -3.405 -0.897 -4.024 1.00 0.00 H new ATOM 98 N SER A 9 -0.567 -0.996 0.022 1.00 0.00 N ATOM 99 CA SER A 9 0.081 -0.621 1.247 1.00 0.00 C ATOM 100 C SER A 9 0.958 -1.781 1.783 1.00 0.00 C ATOM 101 O SER A 9 1.780 -1.591 2.668 1.00 0.00 O ATOM 102 CB SER A 9 -0.954 -0.166 2.297 1.00 0.00 C ATOM 103 OG SER A 9 -0.324 0.356 3.469 1.00 0.00 O ATOM 0 H SER A 9 -1.574 -1.134 0.105 1.00 0.00 H new ATOM 0 HA SER A 9 0.739 0.224 1.042 1.00 0.00 H new ATOM 0 HB2 SER A 9 -1.602 0.595 1.863 1.00 0.00 H new ATOM 0 HB3 SER A 9 -1.590 -1.008 2.570 1.00 0.00 H new ATOM 0 HG SER A 9 0.555 -0.063 3.582 1.00 0.00 H new ATOM 109 N ALA A 10 0.744 -2.980 1.262 1.00 0.00 N ATOM 110 CA ALA A 10 1.584 -4.112 1.605 1.00 0.00 C ATOM 111 C ALA A 10 2.783 -4.150 0.674 1.00 0.00 C ATOM 112 O ALA A 10 3.893 -4.517 1.074 1.00 0.00 O ATOM 113 CB ALA A 10 0.801 -5.410 1.528 1.00 0.00 C ATOM 0 H ALA A 10 -0.004 -3.192 0.601 1.00 0.00 H new ATOM 0 HA ALA A 10 1.932 -3.998 2.632 1.00 0.00 H new ATOM 0 HB1 ALA A 10 1.452 -6.244 1.789 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -0.037 -5.372 2.225 1.00 0.00 H new ATOM 0 HB3 ALA A 10 0.424 -5.548 0.515 1.00 0.00 H new ATOM 119 N MET A 11 2.555 -3.755 -0.574 1.00 0.00 N ATOM 120 CA MET A 11 3.624 -3.690 -1.559 1.00 0.00 C ATOM 121 C MET A 11 4.536 -2.530 -1.251 1.00 0.00 C ATOM 122 O MET A 11 5.753 -2.597 -1.430 1.00 0.00 O ATOM 123 CB MET A 11 3.085 -3.616 -2.992 1.00 0.00 C ATOM 124 CG MET A 11 2.314 -4.859 -3.424 1.00 0.00 C ATOM 125 SD MET A 11 3.316 -6.371 -3.371 1.00 0.00 S ATOM 126 CE MET A 11 4.568 -6.003 -4.607 1.00 0.00 C ATOM 0 H MET A 11 1.639 -3.475 -0.926 1.00 0.00 H new ATOM 0 HA MET A 11 4.199 -4.614 -1.495 1.00 0.00 H new ATOM 0 HB2 MET A 11 2.434 -2.747 -3.081 1.00 0.00 H new ATOM 0 HB3 MET A 11 3.919 -3.461 -3.676 1.00 0.00 H new ATOM 0 HG2 MET A 11 1.445 -4.983 -2.778 1.00 0.00 H new ATOM 0 HG3 MET A 11 1.940 -4.713 -4.437 1.00 0.00 H new ATOM 0 HE1 MET A 11 5.090 -6.920 -4.881 1.00 0.00 H new ATOM 0 HE2 MET A 11 4.093 -5.578 -5.491 1.00 0.00 H new ATOM 0 HE3 MET A 11 5.282 -5.287 -4.200 1.00 0.00 H new ATOM 136 N SER A 12 3.954 -1.495 -0.777 1.00 0.00 N ATOM 137 CA SER A 12 4.663 -0.355 -0.326 1.00 0.00 C ATOM 138 C SER A 12 4.206 -0.015 1.092 1.00 0.00 C ATOM 139 O SER A 12 3.268 0.759 1.292 1.00 0.00 O ATOM 140 CB SER A 12 4.435 0.830 -1.256 1.00 0.00 C ATOM 141 OG SER A 12 5.331 1.894 -0.970 1.00 0.00 O ATOM 0 H SER A 12 2.941 -1.413 -0.688 1.00 0.00 H new ATOM 0 HA SER A 12 5.731 -0.575 -0.325 1.00 0.00 H new ATOM 0 HB2 SER A 12 4.564 0.512 -2.291 1.00 0.00 H new ATOM 0 HB3 SER A 12 3.408 1.181 -1.156 1.00 0.00 H new ATOM 0 HG SER A 12 5.161 2.639 -1.584 1.00 0.00 H new ATOM 147 N PRO A 13 4.839 -0.623 2.113 1.00 0.00 N ATOM 148 CA PRO A 13 4.510 -0.353 3.522 1.00 0.00 C ATOM 149 C PRO A 13 5.211 0.915 3.997 1.00 0.00 C ATOM 150 O PRO A 13 5.274 1.230 5.187 1.00 0.00 O ATOM 151 CB PRO A 13 5.065 -1.577 4.237 1.00 0.00 C ATOM 152 CG PRO A 13 6.227 -1.999 3.409 1.00 0.00 C ATOM 153 CD PRO A 13 5.900 -1.647 1.986 1.00 0.00 C ATOM 0 HA PRO A 13 3.446 -0.195 3.701 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.370 -1.337 5.256 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.319 -2.368 4.306 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.136 -1.492 3.733 1.00 0.00 H new ATOM 0 HG3 PRO A 13 6.405 -3.070 3.511 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.771 -1.258 1.459 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.553 -2.517 1.428 1.00 0.00 H new ATOM 161 N ILE A 14 5.755 1.616 3.038 1.00 0.00 N ATOM 162 CA ILE A 14 6.436 2.851 3.251 1.00 0.00 C ATOM 163 C ILE A 14 5.431 3.985 3.144 1.00 0.00 C ATOM 164 O ILE A 14 5.616 5.082 3.685 1.00 0.00 O ATOM 165 CB ILE A 14 7.585 3.017 2.221 1.00 0.00 C ATOM 166 CG1 ILE A 14 8.489 1.772 2.270 1.00 0.00 C ATOM 167 CG2 ILE A 14 8.397 4.287 2.500 1.00 0.00 C ATOM 168 CD1 ILE A 14 9.589 1.747 1.235 1.00 0.00 C ATOM 0 H ILE A 14 5.732 1.329 2.060 1.00 0.00 H new ATOM 0 HA ILE A 14 6.884 2.865 4.244 1.00 0.00 H new ATOM 0 HB ILE A 14 7.157 3.116 1.224 1.00 0.00 H new ATOM 0 HG12 ILE A 14 8.940 1.706 3.260 1.00 0.00 H new ATOM 0 HG13 ILE A 14 7.869 0.885 2.142 1.00 0.00 H new ATOM 0 HG21 ILE A 14 9.195 4.378 1.763 1.00 0.00 H new ATOM 0 HG22 ILE A 14 7.744 5.158 2.437 1.00 0.00 H new ATOM 0 HG23 ILE A 14 8.830 4.230 3.499 1.00 0.00 H new ATOM 0 HD11 ILE A 14 10.173 0.834 1.347 1.00 0.00 H new ATOM 0 HD12 ILE A 14 9.151 1.778 0.237 1.00 0.00 H new ATOM 0 HD13 ILE A 14 10.238 2.612 1.373 1.00 0.00 H new ATOM 180 N CYS A 15 4.353 3.672 2.512 1.00 0.00 N ATOM 181 CA CYS A 15 3.298 4.611 2.262 1.00 0.00 C ATOM 182 C CYS A 15 1.971 4.000 2.725 1.00 0.00 C ATOM 183 O CYS A 15 1.310 3.267 1.984 1.00 0.00 O ATOM 184 CB CYS A 15 3.257 4.950 0.764 1.00 0.00 C ATOM 185 SG CYS A 15 2.276 6.434 0.336 1.00 0.00 S ATOM 0 H CYS A 15 4.170 2.738 2.144 1.00 0.00 H new ATOM 0 HA CYS A 15 3.472 5.534 2.815 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.278 5.093 0.411 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.850 4.095 0.224 1.00 0.00 H new ATOM 0 HG CYS A 15 2.314 6.624 -0.950 1.00 0.00 H new