USER MOD reduce.3.24.130724 H: found=0, std=0, add=92, rem=0, adj=3 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 15:sc= 0.482 USER MOD Single : A 5 HIS : no HD1:sc= -0.322 X(o=-0.32,f=-0.11) USER MOD Single : A 9 SER OG : rot -16:sc= 1.19 USER MOD Single : A 11 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -5.779 4.597 -4.743 1.00 0.00 N ATOM 2 CA GLY A 1 -4.769 5.117 -3.831 1.00 0.00 C ATOM 3 C GLY A 1 -4.066 3.993 -3.125 1.00 0.00 C ATOM 4 O GLY A 1 -4.676 3.280 -2.364 1.00 0.00 O ATOM 0 H1 GLY A 1 -6.255 5.388 -5.222 1.00 0.00 H new ATOM 0 H2 GLY A 1 -5.325 3.986 -5.451 1.00 0.00 H new ATOM 0 H3 GLY A 1 -6.479 4.045 -4.207 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -4.045 5.715 -4.384 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -5.236 5.777 -3.100 1.00 0.00 H new ATOM 10 N CYS A 2 -2.788 3.832 -3.373 1.00 0.00 N ATOM 11 CA CYS A 2 -2.018 2.765 -2.803 1.00 0.00 C ATOM 12 C CYS A 2 -1.895 2.834 -1.305 1.00 0.00 C ATOM 13 O CYS A 2 -1.967 1.813 -0.619 1.00 0.00 O ATOM 14 CB CYS A 2 -0.658 2.734 -3.406 1.00 0.00 C ATOM 15 SG CYS A 2 -0.551 1.835 -4.962 1.00 0.00 S ATOM 0 H CYS A 2 -2.252 4.448 -3.984 1.00 0.00 H new ATOM 0 HA CYS A 2 -2.564 1.850 -3.032 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -0.323 3.758 -3.569 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.032 2.283 -2.692 1.00 0.00 H new ATOM 20 N CYS A 3 -1.747 4.017 -0.796 1.00 0.00 N ATOM 21 CA CYS A 3 -1.548 4.218 0.609 1.00 0.00 C ATOM 22 C CYS A 3 -2.851 4.085 1.373 1.00 0.00 C ATOM 23 O CYS A 3 -2.881 4.105 2.594 1.00 0.00 O ATOM 24 CB CYS A 3 -0.924 5.570 0.829 1.00 0.00 C ATOM 25 SG CYS A 3 0.665 5.778 -0.059 1.00 0.00 S ATOM 0 H CYS A 3 -1.761 4.877 -1.345 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.877 3.447 0.989 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.620 6.343 0.503 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.760 5.719 1.896 1.00 0.00 H new ATOM 30 N SER A 4 -3.902 3.953 0.639 1.00 0.00 N ATOM 31 CA SER A 4 -5.214 3.783 1.193 1.00 0.00 C ATOM 32 C SER A 4 -5.858 2.476 0.702 1.00 0.00 C ATOM 33 O SER A 4 -7.068 2.277 0.857 1.00 0.00 O ATOM 34 CB SER A 4 -6.064 4.991 0.806 1.00 0.00 C ATOM 35 OG SER A 4 -6.011 5.220 -0.597 1.00 0.00 O ATOM 0 H SER A 4 -3.880 3.959 -0.381 1.00 0.00 H new ATOM 0 HA SER A 4 -5.145 3.716 2.279 1.00 0.00 H new ATOM 0 HB2 SER A 4 -7.097 4.827 1.113 1.00 0.00 H new ATOM 0 HB3 SER A 4 -5.710 5.875 1.337 1.00 0.00 H new ATOM 0 HG SER A 4 -5.648 4.427 -1.044 1.00 0.00 H new ATOM 41 N HIS A 5 -5.052 1.576 0.151 1.00 0.00 N ATOM 42 CA HIS A 5 -5.574 0.337 -0.400 1.00 0.00 C ATOM 43 C HIS A 5 -4.702 -0.834 0.039 1.00 0.00 C ATOM 44 O HIS A 5 -3.539 -0.930 -0.384 1.00 0.00 O ATOM 45 CB HIS A 5 -5.641 0.426 -1.929 1.00 0.00 C ATOM 46 CG HIS A 5 -6.302 -0.737 -2.610 1.00 0.00 C ATOM 47 ND1 HIS A 5 -5.743 -1.430 -3.657 1.00 0.00 N ATOM 48 CD2 HIS A 5 -7.514 -1.293 -2.402 1.00 0.00 C ATOM 49 CE1 HIS A 5 -6.612 -2.370 -4.046 1.00 0.00 C ATOM 50 NE2 HIS A 5 -7.709 -2.330 -3.312 1.00 0.00 N ATOM 0 H HIS A 5 -4.040 1.682 0.075 1.00 0.00 H new ATOM 0 HA HIS A 5 -6.584 0.175 -0.024 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -6.175 1.337 -2.201 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -4.627 0.524 -2.316 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -8.222 -0.983 -1.648 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -6.439 -3.068 -4.852 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -8.528 -2.932 -3.394 1.00 0.00 H new ATOM 58 N PRO A 6 -5.278 -1.738 0.872 1.00 0.00 N ATOM 59 CA PRO A 6 -4.606 -2.891 1.512 1.00 0.00 C ATOM 60 C PRO A 6 -3.428 -3.512 0.747 1.00 0.00 C ATOM 61 O PRO A 6 -2.283 -3.474 1.224 1.00 0.00 O ATOM 62 CB PRO A 6 -5.749 -3.879 1.637 1.00 0.00 C ATOM 63 CG PRO A 6 -6.912 -3.027 1.994 1.00 0.00 C ATOM 64 CD PRO A 6 -6.706 -1.704 1.287 1.00 0.00 C ATOM 0 HA PRO A 6 -4.123 -2.588 2.441 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -5.918 -4.417 0.704 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -5.550 -4.627 2.404 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -7.846 -3.494 1.681 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -6.973 -2.885 3.073 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -7.369 -1.603 0.428 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -6.910 -0.862 1.948 1.00 0.00 H new ATOM 72 N VAL A 7 -3.692 -4.029 -0.447 1.00 0.00 N ATOM 73 CA VAL A 7 -2.670 -4.726 -1.227 1.00 0.00 C ATOM 74 C VAL A 7 -1.486 -3.826 -1.606 1.00 0.00 C ATOM 75 O VAL A 7 -0.342 -4.273 -1.618 1.00 0.00 O ATOM 76 CB VAL A 7 -3.241 -5.431 -2.498 1.00 0.00 C ATOM 77 CG1 VAL A 7 -4.267 -6.482 -2.122 1.00 0.00 C ATOM 78 CG2 VAL A 7 -3.838 -4.434 -3.483 1.00 0.00 C ATOM 0 H VAL A 7 -4.605 -3.980 -0.899 1.00 0.00 H new ATOM 0 HA VAL A 7 -2.298 -5.502 -0.558 1.00 0.00 H new ATOM 0 HB VAL A 7 -2.403 -5.923 -2.993 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -4.649 -6.958 -3.026 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -3.801 -7.234 -1.485 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -5.090 -6.011 -1.585 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -4.223 -4.967 -4.352 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -4.650 -3.889 -3.002 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -3.068 -3.731 -3.801 1.00 0.00 H new ATOM 88 N CYS A 8 -1.733 -2.562 -1.858 1.00 0.00 N ATOM 89 CA CYS A 8 -0.654 -1.703 -2.287 1.00 0.00 C ATOM 90 C CYS A 8 0.005 -1.072 -1.067 1.00 0.00 C ATOM 91 O CYS A 8 1.150 -0.651 -1.117 1.00 0.00 O ATOM 92 CB CYS A 8 -1.134 -0.654 -3.284 1.00 0.00 C ATOM 93 SG CYS A 8 0.186 0.045 -4.352 1.00 0.00 S ATOM 0 H CYS A 8 -2.646 -2.114 -1.777 1.00 0.00 H new ATOM 0 HA CYS A 8 0.090 -2.303 -2.812 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.900 -1.099 -3.919 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.608 0.160 -2.735 1.00 0.00 H new ATOM 98 N SER A 9 -0.719 -1.040 0.045 1.00 0.00 N ATOM 99 CA SER A 9 -0.164 -0.591 1.295 1.00 0.00 C ATOM 100 C SER A 9 0.812 -1.654 1.825 1.00 0.00 C ATOM 101 O SER A 9 1.718 -1.361 2.606 1.00 0.00 O ATOM 102 CB SER A 9 -1.275 -0.342 2.300 1.00 0.00 C ATOM 103 OG SER A 9 -2.250 0.545 1.761 1.00 0.00 O ATOM 0 H SER A 9 -1.697 -1.324 0.096 1.00 0.00 H new ATOM 0 HA SER A 9 0.374 0.345 1.141 1.00 0.00 H new ATOM 0 HB2 SER A 9 -1.746 -1.287 2.571 1.00 0.00 H new ATOM 0 HB3 SER A 9 -0.858 0.080 3.214 1.00 0.00 H new ATOM 0 HG SER A 9 -1.882 0.996 0.973 1.00 0.00 H new ATOM 109 N ALA A 10 0.589 -2.891 1.402 1.00 0.00 N ATOM 110 CA ALA A 10 1.472 -3.986 1.714 1.00 0.00 C ATOM 111 C ALA A 10 2.655 -3.949 0.764 1.00 0.00 C ATOM 112 O ALA A 10 3.790 -4.200 1.157 1.00 0.00 O ATOM 113 CB ALA A 10 0.735 -5.313 1.597 1.00 0.00 C ATOM 0 H ALA A 10 -0.214 -3.155 0.832 1.00 0.00 H new ATOM 0 HA ALA A 10 1.826 -3.889 2.740 1.00 0.00 H new ATOM 0 HB1 ALA A 10 1.416 -6.130 1.836 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -0.104 -5.325 2.292 1.00 0.00 H new ATOM 0 HB3 ALA A 10 0.365 -5.435 0.579 1.00 0.00 H new ATOM 119 N MET A 11 2.370 -3.634 -0.499 1.00 0.00 N ATOM 120 CA MET A 11 3.406 -3.493 -1.532 1.00 0.00 C ATOM 121 C MET A 11 4.361 -2.380 -1.168 1.00 0.00 C ATOM 122 O MET A 11 5.584 -2.496 -1.303 1.00 0.00 O ATOM 123 CB MET A 11 2.783 -3.222 -2.904 1.00 0.00 C ATOM 124 CG MET A 11 3.803 -3.044 -4.018 1.00 0.00 C ATOM 125 SD MET A 11 3.044 -2.648 -5.602 1.00 0.00 S ATOM 126 CE MET A 11 4.504 -2.478 -6.627 1.00 0.00 C ATOM 0 H MET A 11 1.422 -3.469 -0.838 1.00 0.00 H new ATOM 0 HA MET A 11 3.957 -4.432 -1.587 1.00 0.00 H new ATOM 0 HB2 MET A 11 2.119 -4.048 -3.161 1.00 0.00 H new ATOM 0 HB3 MET A 11 2.167 -2.325 -2.842 1.00 0.00 H new ATOM 0 HG2 MET A 11 4.498 -2.250 -3.745 1.00 0.00 H new ATOM 0 HG3 MET A 11 4.387 -3.958 -4.119 1.00 0.00 H new ATOM 0 HE1 MET A 11 4.206 -2.232 -7.646 1.00 0.00 H new ATOM 0 HE2 MET A 11 5.136 -1.683 -6.231 1.00 0.00 H new ATOM 0 HE3 MET A 11 5.059 -3.416 -6.628 1.00 0.00 H new ATOM 136 N SER A 12 3.802 -1.317 -0.736 1.00 0.00 N ATOM 137 CA SER A 12 4.549 -0.212 -0.279 1.00 0.00 C ATOM 138 C SER A 12 4.209 0.102 1.165 1.00 0.00 C ATOM 139 O SER A 12 3.289 0.893 1.453 1.00 0.00 O ATOM 140 CB SER A 12 4.325 1.013 -1.146 1.00 0.00 C ATOM 141 OG SER A 12 5.196 2.076 -0.760 1.00 0.00 O ATOM 0 H SER A 12 2.791 -1.187 -0.689 1.00 0.00 H new ATOM 0 HA SER A 12 5.603 -0.482 -0.345 1.00 0.00 H new ATOM 0 HB2 SER A 12 4.496 0.759 -2.192 1.00 0.00 H new ATOM 0 HB3 SER A 12 3.288 1.338 -1.062 1.00 0.00 H new ATOM 0 HG SER A 12 5.036 2.855 -1.333 1.00 0.00 H new ATOM 147 N PRO A 13 4.921 -0.520 2.114 1.00 0.00 N ATOM 148 CA PRO A 13 4.776 -0.195 3.512 1.00 0.00 C ATOM 149 C PRO A 13 5.640 1.020 3.826 1.00 0.00 C ATOM 150 O PRO A 13 5.734 1.476 4.961 1.00 0.00 O ATOM 151 CB PRO A 13 5.284 -1.444 4.224 1.00 0.00 C ATOM 152 CG PRO A 13 6.285 -2.035 3.297 1.00 0.00 C ATOM 153 CD PRO A 13 5.902 -1.613 1.902 1.00 0.00 C ATOM 0 HA PRO A 13 3.759 0.056 3.813 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.735 -1.195 5.185 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.471 -2.142 4.425 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.289 -1.688 3.542 1.00 0.00 H new ATOM 0 HG3 PRO A 13 6.294 -3.122 3.382 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.768 -1.268 1.337 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.464 -2.439 1.341 1.00 0.00 H new ATOM 161 N ILE A 14 6.250 1.541 2.757 1.00 0.00 N ATOM 162 CA ILE A 14 7.080 2.719 2.788 1.00 0.00 C ATOM 163 C ILE A 14 6.177 3.903 3.001 1.00 0.00 C ATOM 164 O ILE A 14 6.523 4.901 3.625 1.00 0.00 O ATOM 165 CB ILE A 14 7.857 2.882 1.444 1.00 0.00 C ATOM 166 CG1 ILE A 14 8.604 1.582 1.067 1.00 0.00 C ATOM 167 CG2 ILE A 14 8.824 4.062 1.489 1.00 0.00 C ATOM 168 CD1 ILE A 14 9.598 1.091 2.105 1.00 0.00 C ATOM 0 H ILE A 14 6.169 1.133 1.826 1.00 0.00 H new ATOM 0 HA ILE A 14 7.814 2.639 3.590 1.00 0.00 H new ATOM 0 HB ILE A 14 7.117 3.088 0.671 1.00 0.00 H new ATOM 0 HG12 ILE A 14 7.869 0.797 0.889 1.00 0.00 H new ATOM 0 HG13 ILE A 14 9.132 1.743 0.127 1.00 0.00 H new ATOM 0 HG21 ILE A 14 9.345 4.142 0.535 1.00 0.00 H new ATOM 0 HG22 ILE A 14 8.268 4.981 1.677 1.00 0.00 H new ATOM 0 HG23 ILE A 14 9.550 3.907 2.287 1.00 0.00 H new ATOM 0 HD11 ILE A 14 10.071 0.175 1.751 1.00 0.00 H new ATOM 0 HD12 ILE A 14 10.360 1.853 2.268 1.00 0.00 H new ATOM 0 HD13 ILE A 14 9.077 0.892 3.042 1.00 0.00 H new ATOM 180 N CYS A 15 5.016 3.747 2.491 1.00 0.00 N ATOM 181 CA CYS A 15 3.978 4.715 2.623 1.00 0.00 C ATOM 182 C CYS A 15 2.999 4.245 3.692 1.00 0.00 C ATOM 183 O CYS A 15 2.930 4.823 4.778 1.00 0.00 O ATOM 184 CB CYS A 15 3.265 4.970 1.292 1.00 0.00 C ATOM 185 SG CYS A 15 1.998 6.288 1.374 1.00 0.00 S ATOM 0 H CYS A 15 4.746 2.923 1.954 1.00 0.00 H new ATOM 0 HA CYS A 15 4.418 5.666 2.924 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.006 5.238 0.539 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.793 4.045 0.960 1.00 0.00 H new HETATM 190 N NH2 A 16 2.237 3.202 3.398 1.00 0.00 N TER 193 NH2 A 16