USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=5 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 Single : A 4 SER OG : rot 29:sc= 0.126 USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 8 CYS SG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 56:sc= 0.224 USER MOD Single : A 11 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 170:sc=-0.00234 USER MOD Single : A 15 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 30 N SER A 4 -3.506 3.857 0.571 1.00 0.00 N ATOM 31 CA SER A 4 -4.729 3.669 1.358 1.00 0.00 C ATOM 32 C SER A 4 -5.541 2.449 0.898 1.00 0.00 C ATOM 33 O SER A 4 -6.732 2.311 1.211 1.00 0.00 O ATOM 34 CB SER A 4 -5.581 4.933 1.265 1.00 0.00 C ATOM 35 OG SER A 4 -4.855 6.060 1.728 1.00 0.00 O ATOM 0 HA SER A 4 -4.438 3.483 2.392 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.892 5.093 0.233 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.489 4.811 1.856 1.00 0.00 H new ATOM 0 HG SER A 4 -3.897 5.917 1.576 1.00 0.00 H new ATOM 41 N HIS A 5 -4.902 1.566 0.198 1.00 0.00 N ATOM 42 CA HIS A 5 -5.536 0.370 -0.257 1.00 0.00 C ATOM 43 C HIS A 5 -4.811 -0.794 0.394 1.00 0.00 C ATOM 44 O HIS A 5 -3.679 -1.057 0.042 1.00 0.00 O ATOM 45 CB HIS A 5 -5.488 0.294 -1.792 1.00 0.00 C ATOM 46 CG HIS A 5 -6.318 -0.801 -2.397 1.00 0.00 C ATOM 47 ND1 HIS A 5 -7.646 -0.653 -2.720 1.00 0.00 N ATOM 48 CD2 HIS A 5 -5.988 -2.070 -2.742 1.00 0.00 C ATOM 49 CE1 HIS A 5 -8.085 -1.799 -3.236 1.00 0.00 C ATOM 50 NE2 HIS A 5 -7.112 -2.703 -3.271 1.00 0.00 N ATOM 0 H HIS A 5 -3.923 1.655 -0.075 1.00 0.00 H new ATOM 0 HA HIS A 5 -6.590 0.346 0.020 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -5.820 1.249 -2.199 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -4.452 0.158 -2.102 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -5.012 -2.518 -2.626 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -9.095 -1.970 -3.579 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -7.174 -3.662 -3.614 1.00 0.00 H new ATOM 58 N PRO A 6 -5.462 -1.468 1.365 1.00 0.00 N ATOM 59 CA PRO A 6 -4.874 -2.555 2.202 1.00 0.00 C ATOM 60 C PRO A 6 -3.944 -3.526 1.464 1.00 0.00 C ATOM 61 O PRO A 6 -2.782 -3.694 1.840 1.00 0.00 O ATOM 62 CB PRO A 6 -6.100 -3.292 2.714 1.00 0.00 C ATOM 63 CG PRO A 6 -7.153 -2.247 2.812 1.00 0.00 C ATOM 64 CD PRO A 6 -6.865 -1.215 1.750 1.00 0.00 C ATOM 0 HA PRO A 6 -4.227 -2.131 2.969 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.396 -4.090 2.033 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -5.909 -3.754 3.683 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -8.141 -2.683 2.665 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -7.150 -1.790 3.802 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -7.537 -1.323 0.898 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -6.996 -0.203 2.133 1.00 0.00 H new ATOM 72 N VAL A 7 -4.437 -4.134 0.403 1.00 0.00 N ATOM 73 CA VAL A 7 -3.655 -5.110 -0.361 1.00 0.00 C ATOM 74 C VAL A 7 -2.448 -4.436 -1.060 1.00 0.00 C ATOM 75 O VAL A 7 -1.410 -5.059 -1.295 1.00 0.00 O ATOM 76 CB VAL A 7 -4.553 -5.867 -1.397 1.00 0.00 C ATOM 77 CG1 VAL A 7 -3.752 -6.893 -2.184 1.00 0.00 C ATOM 78 CG2 VAL A 7 -5.706 -6.563 -0.688 1.00 0.00 C ATOM 0 H VAL A 7 -5.378 -3.975 0.043 1.00 0.00 H new ATOM 0 HA VAL A 7 -3.265 -5.845 0.343 1.00 0.00 H new ATOM 0 HB VAL A 7 -4.944 -5.126 -2.094 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -4.407 -7.399 -2.893 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -2.950 -6.391 -2.725 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -3.325 -7.625 -1.498 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -6.322 -7.085 -1.421 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -5.311 -7.280 0.031 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -6.312 -5.823 -0.166 1.00 0.00 H new ATOM 88 N CYS A 8 -2.558 -3.152 -1.296 1.00 0.00 N ATOM 89 CA CYS A 8 -1.524 -2.415 -1.989 1.00 0.00 C ATOM 90 C CYS A 8 -0.579 -1.749 -0.974 1.00 0.00 C ATOM 91 O CYS A 8 0.495 -1.266 -1.320 1.00 0.00 O ATOM 92 CB CYS A 8 -2.149 -1.371 -2.888 1.00 0.00 C ATOM 93 SG CYS A 8 -1.005 -0.642 -4.106 1.00 0.00 S ATOM 0 H CYS A 8 -3.361 -2.589 -1.016 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.946 -3.106 -2.602 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.987 -1.822 -3.420 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.557 -0.573 -2.268 1.00 0.00 H new ATOM 0 HG CYS A 8 -1.639 0.236 -4.825 1.00 0.00 H new ATOM 98 N SER A 9 -0.975 -1.744 0.294 1.00 0.00 N ATOM 99 CA SER A 9 -0.133 -1.254 1.381 1.00 0.00 C ATOM 100 C SER A 9 1.131 -2.144 1.524 1.00 0.00 C ATOM 101 O SER A 9 2.079 -1.803 2.230 1.00 0.00 O ATOM 102 CB SER A 9 -0.931 -1.226 2.696 1.00 0.00 C ATOM 103 OG SER A 9 -2.129 -0.451 2.558 1.00 0.00 O ATOM 0 H SER A 9 -1.889 -2.079 0.598 1.00 0.00 H new ATOM 0 HA SER A 9 0.188 -0.238 1.150 1.00 0.00 H new ATOM 0 HB2 SER A 9 -1.185 -2.244 2.992 1.00 0.00 H new ATOM 0 HB3 SER A 9 -0.313 -0.808 3.491 1.00 0.00 H new ATOM 0 HG SER A 9 -2.661 -0.801 1.813 1.00 0.00 H new ATOM 109 N ALA A 10 1.120 -3.288 0.843 1.00 0.00 N ATOM 110 CA ALA A 10 2.258 -4.184 0.797 1.00 0.00 C ATOM 111 C ALA A 10 3.238 -3.741 -0.298 1.00 0.00 C ATOM 112 O ALA A 10 4.395 -4.149 -0.317 1.00 0.00 O ATOM 113 CB ALA A 10 1.794 -5.609 0.560 1.00 0.00 C ATOM 0 H ALA A 10 0.315 -3.615 0.308 1.00 0.00 H new ATOM 0 HA ALA A 10 2.776 -4.147 1.755 1.00 0.00 H new ATOM 0 HB1 ALA A 10 2.658 -6.272 0.527 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.132 -5.915 1.370 1.00 0.00 H new ATOM 0 HB3 ALA A 10 1.258 -5.664 -0.388 1.00 0.00 H new ATOM 119 N MET A 11 2.764 -2.893 -1.203 1.00 0.00 N ATOM 120 CA MET A 11 3.601 -2.358 -2.274 1.00 0.00 C ATOM 121 C MET A 11 4.422 -1.219 -1.724 1.00 0.00 C ATOM 122 O MET A 11 5.573 -1.006 -2.097 1.00 0.00 O ATOM 123 CB MET A 11 2.748 -1.897 -3.467 1.00 0.00 C ATOM 124 CG MET A 11 3.541 -1.358 -4.655 1.00 0.00 C ATOM 125 SD MET A 11 4.672 -2.581 -5.346 1.00 0.00 S ATOM 126 CE MET A 11 5.388 -1.658 -6.706 1.00 0.00 C ATOM 0 H MET A 11 1.800 -2.559 -1.218 1.00 0.00 H new ATOM 0 HA MET A 11 4.264 -3.142 -2.640 1.00 0.00 H new ATOM 0 HB2 MET A 11 2.140 -2.736 -3.806 1.00 0.00 H new ATOM 0 HB3 MET A 11 2.061 -1.122 -3.126 1.00 0.00 H new ATOM 0 HG2 MET A 11 2.849 -1.030 -5.430 1.00 0.00 H new ATOM 0 HG3 MET A 11 4.107 -0.481 -4.341 1.00 0.00 H new ATOM 0 HE1 MET A 11 6.110 -2.284 -7.231 1.00 0.00 H new ATOM 0 HE2 MET A 11 4.600 -1.356 -7.396 1.00 0.00 H new ATOM 0 HE3 MET A 11 5.890 -0.771 -6.319 1.00 0.00 H new ATOM 136 N SER A 12 3.825 -0.505 -0.838 1.00 0.00 N ATOM 137 CA SER A 12 4.492 0.545 -0.153 1.00 0.00 C ATOM 138 C SER A 12 4.245 0.416 1.340 1.00 0.00 C ATOM 139 O SER A 12 3.264 0.948 1.860 1.00 0.00 O ATOM 140 CB SER A 12 4.015 1.900 -0.633 1.00 0.00 C ATOM 141 OG SER A 12 4.854 2.950 -0.145 1.00 0.00 O ATOM 0 H SER A 12 2.851 -0.634 -0.565 1.00 0.00 H new ATOM 0 HA SER A 12 5.559 0.466 -0.360 1.00 0.00 H new ATOM 0 HB2 SER A 12 4.003 1.918 -1.723 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.990 2.066 -0.300 1.00 0.00 H new ATOM 0 HG SER A 12 4.623 3.789 -0.596 1.00 0.00 H new ATOM 147 N PRO A 13 5.096 -0.326 2.057 1.00 0.00 N ATOM 148 CA PRO A 13 4.971 -0.477 3.498 1.00 0.00 C ATOM 149 C PRO A 13 5.589 0.711 4.232 1.00 0.00 C ATOM 150 O PRO A 13 5.645 0.744 5.457 1.00 0.00 O ATOM 151 CB PRO A 13 5.766 -1.752 3.782 1.00 0.00 C ATOM 152 CG PRO A 13 6.815 -1.787 2.728 1.00 0.00 C ATOM 153 CD PRO A 13 6.234 -1.108 1.518 1.00 0.00 C ATOM 0 HA PRO A 13 3.934 -0.526 3.831 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.207 -1.730 4.779 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.128 -2.635 3.735 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.717 -1.276 3.063 1.00 0.00 H new ATOM 0 HG3 PRO A 13 7.098 -2.814 2.497 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.966 -0.464 1.032 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.903 -1.833 0.774 1.00 0.00 H new ATOM 161 N ILE A 14 6.047 1.685 3.474 1.00 0.00 N ATOM 162 CA ILE A 14 6.689 2.836 4.048 1.00 0.00 C ATOM 163 C ILE A 14 5.739 4.036 3.960 1.00 0.00 C ATOM 164 O ILE A 14 6.043 5.155 4.386 1.00 0.00 O ATOM 165 CB ILE A 14 8.066 3.129 3.349 1.00 0.00 C ATOM 166 CG1 ILE A 14 8.930 1.852 3.289 1.00 0.00 C ATOM 167 CG2 ILE A 14 8.847 4.240 4.061 1.00 0.00 C ATOM 168 CD1 ILE A 14 9.291 1.265 4.645 1.00 0.00 C ATOM 0 H ILE A 14 5.984 1.697 2.456 1.00 0.00 H new ATOM 0 HA ILE A 14 6.910 2.640 5.097 1.00 0.00 H new ATOM 0 HB ILE A 14 7.841 3.466 2.337 1.00 0.00 H new ATOM 0 HG12 ILE A 14 8.398 1.096 2.711 1.00 0.00 H new ATOM 0 HG13 ILE A 14 9.850 2.077 2.749 1.00 0.00 H new ATOM 0 HG21 ILE A 14 9.792 4.409 3.544 1.00 0.00 H new ATOM 0 HG22 ILE A 14 8.260 5.159 4.055 1.00 0.00 H new ATOM 0 HG23 ILE A 14 9.045 3.943 5.091 1.00 0.00 H new ATOM 0 HD11 ILE A 14 9.898 0.371 4.504 1.00 0.00 H new ATOM 0 HD12 ILE A 14 9.854 1.999 5.221 1.00 0.00 H new ATOM 0 HD13 ILE A 14 8.380 1.003 5.183 1.00 0.00 H new ATOM 180 N CYS A 15 4.575 3.788 3.431 1.00 0.00 N ATOM 181 CA CYS A 15 3.599 4.837 3.301 1.00 0.00 C ATOM 182 C CYS A 15 2.777 4.962 4.587 1.00 0.00 C ATOM 183 O CYS A 15 3.111 5.753 5.470 1.00 0.00 O ATOM 184 CB CYS A 15 2.698 4.643 2.076 1.00 0.00 C ATOM 185 SG CYS A 15 1.600 6.068 1.784 1.00 0.00 S ATOM 0 H CYS A 15 4.278 2.876 3.084 1.00 0.00 H new ATOM 0 HA CYS A 15 4.138 5.771 3.143 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.319 4.480 1.195 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.095 3.745 2.211 1.00 0.00 H new ATOM 0 HG CYS A 15 0.867 5.843 0.734 1.00 0.00 H new