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 Single : A 1 GLY N :NH3+ -136:sc= 0.0918 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 HIS : no HD1:sc= -1.41 X(o=-1.4,f=-1.3) USER MOD Single : A 9 SER OG : rot 180:sc= 0 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 -6.164 6.881 -4.573 1.00 0.00 N ATOM 2 CA GLY A 1 -4.794 6.490 -4.294 1.00 0.00 C ATOM 3 C GLY A 1 -4.643 5.005 -4.317 1.00 0.00 C ATOM 4 O GLY A 1 -5.477 4.306 -4.884 1.00 0.00 O ATOM 0 H1 GLY A 1 -6.168 7.678 -5.241 1.00 0.00 H new ATOM 0 H2 GLY A 1 -6.676 6.077 -4.989 1.00 0.00 H new ATOM 0 H3 GLY A 1 -6.630 7.168 -3.689 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -4.128 6.938 -5.031 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -4.494 6.874 -3.319 1.00 0.00 H new ATOM 10 N CYS A 2 -3.611 4.514 -3.692 1.00 0.00 N ATOM 11 CA CYS A 2 -3.338 3.097 -3.678 1.00 0.00 C ATOM 12 C CYS A 2 -2.811 2.742 -2.315 1.00 0.00 C ATOM 13 O CYS A 2 -3.271 1.812 -1.690 1.00 0.00 O ATOM 14 CB CYS A 2 -2.248 2.778 -4.697 1.00 0.00 C ATOM 15 SG CYS A 2 -2.232 1.080 -5.438 1.00 0.00 S ATOM 0 H CYS A 2 -2.935 5.079 -3.178 1.00 0.00 H new ATOM 0 HA CYS A 2 -4.245 2.541 -3.915 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -2.329 3.498 -5.511 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.283 2.944 -4.219 1.00 0.00 H new ATOM 20 N CYS A 3 -1.843 3.520 -1.846 1.00 0.00 N ATOM 21 CA CYS A 3 -1.147 3.270 -0.586 1.00 0.00 C ATOM 22 C CYS A 3 -2.095 3.192 0.607 1.00 0.00 C ATOM 23 O CYS A 3 -1.819 2.513 1.586 1.00 0.00 O ATOM 24 CB CYS A 3 -0.089 4.338 -0.368 1.00 0.00 C ATOM 25 SG CYS A 3 1.184 4.387 -1.676 1.00 0.00 S ATOM 0 H CYS A 3 -1.514 4.353 -2.335 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.671 2.293 -0.661 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.575 5.312 -0.310 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.396 4.166 0.593 1.00 0.00 H new ATOM 30 N SER A 4 -3.227 3.827 0.489 1.00 0.00 N ATOM 31 CA SER A 4 -4.226 3.820 1.545 1.00 0.00 C ATOM 32 C SER A 4 -5.208 2.638 1.369 1.00 0.00 C ATOM 33 O SER A 4 -6.285 2.606 1.969 1.00 0.00 O ATOM 34 CB SER A 4 -4.963 5.157 1.556 1.00 0.00 C ATOM 35 OG SER A 4 -4.061 6.240 1.810 1.00 0.00 O ATOM 0 H SER A 4 -3.492 4.366 -0.336 1.00 0.00 H new ATOM 0 HA SER A 4 -3.729 3.686 2.506 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.460 5.310 0.598 1.00 0.00 H new ATOM 0 HB3 SER A 4 -5.741 5.141 2.319 1.00 0.00 H new ATOM 0 HG SER A 4 -4.557 7.085 1.810 1.00 0.00 H new ATOM 41 N HIS A 5 -4.792 1.660 0.596 1.00 0.00 N ATOM 42 CA HIS A 5 -5.563 0.478 0.302 1.00 0.00 C ATOM 43 C HIS A 5 -4.642 -0.735 0.524 1.00 0.00 C ATOM 44 O HIS A 5 -3.524 -0.757 -0.014 1.00 0.00 O ATOM 45 CB HIS A 5 -6.080 0.558 -1.166 1.00 0.00 C ATOM 46 CG HIS A 5 -6.910 -0.606 -1.657 1.00 0.00 C ATOM 47 ND1 HIS A 5 -6.731 -1.207 -2.888 1.00 0.00 N ATOM 48 CD2 HIS A 5 -7.957 -1.255 -1.080 1.00 0.00 C ATOM 49 CE1 HIS A 5 -7.640 -2.175 -3.019 1.00 0.00 C ATOM 50 NE2 HIS A 5 -8.413 -2.251 -1.943 1.00 0.00 N ATOM 0 H HIS A 5 -3.879 1.668 0.142 1.00 0.00 H new ATOM 0 HA HIS A 5 -6.436 0.387 0.949 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -6.673 1.467 -1.269 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -5.218 0.664 -1.825 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -8.370 -1.034 -0.107 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -7.734 -2.812 -3.886 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -9.181 -2.902 -1.781 1.00 0.00 H new ATOM 58 N PRO A 6 -5.089 -1.721 1.360 1.00 0.00 N ATOM 59 CA PRO A 6 -4.336 -2.927 1.767 1.00 0.00 C ATOM 60 C PRO A 6 -3.300 -3.449 0.759 1.00 0.00 C ATOM 61 O PRO A 6 -2.119 -3.585 1.094 1.00 0.00 O ATOM 62 CB PRO A 6 -5.440 -3.954 1.945 1.00 0.00 C ATOM 63 CG PRO A 6 -6.652 -3.178 2.363 1.00 0.00 C ATOM 64 CD PRO A 6 -6.403 -1.724 2.029 1.00 0.00 C ATOM 0 HA PRO A 6 -3.729 -2.710 2.646 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -5.623 -4.497 1.018 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -5.169 -4.693 2.699 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -7.538 -3.544 1.844 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -6.835 -3.300 3.431 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -7.181 -1.327 1.377 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -6.393 -1.106 2.927 1.00 0.00 H new ATOM 72 N VAL A 7 -3.729 -3.693 -0.472 1.00 0.00 N ATOM 73 CA VAL A 7 -2.856 -4.279 -1.488 1.00 0.00 C ATOM 74 C VAL A 7 -1.622 -3.420 -1.804 1.00 0.00 C ATOM 75 O VAL A 7 -0.525 -3.946 -2.005 1.00 0.00 O ATOM 76 CB VAL A 7 -3.612 -4.660 -2.790 1.00 0.00 C ATOM 77 CG1 VAL A 7 -4.646 -5.736 -2.508 1.00 0.00 C ATOM 78 CG2 VAL A 7 -4.281 -3.452 -3.409 1.00 0.00 C ATOM 0 H VAL A 7 -4.676 -3.495 -0.794 1.00 0.00 H new ATOM 0 HA VAL A 7 -2.493 -5.203 -1.037 1.00 0.00 H new ATOM 0 HB VAL A 7 -2.879 -5.046 -3.499 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -5.167 -5.991 -3.431 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -4.150 -6.623 -2.114 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -5.365 -5.367 -1.776 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -4.802 -3.751 -4.319 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -4.997 -3.031 -2.703 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -3.527 -2.703 -3.652 1.00 0.00 H new ATOM 88 N CYS A 8 -1.773 -2.121 -1.788 1.00 0.00 N ATOM 89 CA CYS A 8 -0.658 -1.252 -2.101 1.00 0.00 C ATOM 90 C CYS A 8 0.079 -0.915 -0.812 1.00 0.00 C ATOM 91 O CYS A 8 1.266 -0.591 -0.821 1.00 0.00 O ATOM 92 CB CYS A 8 -1.147 0.013 -2.768 1.00 0.00 C ATOM 93 SG CYS A 8 -2.531 -0.252 -3.932 1.00 0.00 S ATOM 0 H CYS A 8 -2.645 -1.641 -1.565 1.00 0.00 H new ATOM 0 HA CYS A 8 0.017 -1.760 -2.790 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.461 0.719 -2.000 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.317 0.474 -3.304 1.00 0.00 H new ATOM 98 N SER A 9 -0.631 -1.035 0.306 1.00 0.00 N ATOM 99 CA SER A 9 -0.060 -0.807 1.604 1.00 0.00 C ATOM 100 C SER A 9 0.947 -1.938 1.925 1.00 0.00 C ATOM 101 O SER A 9 1.911 -1.749 2.669 1.00 0.00 O ATOM 102 CB SER A 9 -1.174 -0.735 2.668 1.00 0.00 C ATOM 103 OG SER A 9 -0.664 -0.410 3.962 1.00 0.00 O ATOM 0 H SER A 9 -1.618 -1.294 0.324 1.00 0.00 H new ATOM 0 HA SER A 9 0.470 0.145 1.611 1.00 0.00 H new ATOM 0 HB2 SER A 9 -1.910 0.012 2.371 1.00 0.00 H new ATOM 0 HB3 SER A 9 -1.693 -1.693 2.714 1.00 0.00 H new ATOM 0 HG SER A 9 -1.403 -0.373 4.605 1.00 0.00 H new ATOM 109 N ALA A 10 0.700 -3.120 1.368 1.00 0.00 N ATOM 110 CA ALA A 10 1.615 -4.240 1.520 1.00 0.00 C ATOM 111 C ALA A 10 2.714 -4.162 0.469 1.00 0.00 C ATOM 112 O ALA A 10 3.838 -4.628 0.692 1.00 0.00 O ATOM 113 CB ALA A 10 0.869 -5.563 1.439 1.00 0.00 C ATOM 0 H ALA A 10 -0.127 -3.324 0.808 1.00 0.00 H new ATOM 0 HA ALA A 10 2.077 -4.184 2.505 1.00 0.00 H new ATOM 0 HB1 ALA A 10 1.574 -6.386 1.555 1.00 0.00 H new ATOM 0 HB2 ALA A 10 0.123 -5.609 2.232 1.00 0.00 H new ATOM 0 HB3 ALA A 10 0.374 -5.643 0.471 1.00 0.00 H new ATOM 119 N MET A 11 2.376 -3.566 -0.671 1.00 0.00 N ATOM 120 CA MET A 11 3.323 -3.329 -1.765 1.00 0.00 C ATOM 121 C MET A 11 4.448 -2.457 -1.265 1.00 0.00 C ATOM 122 O MET A 11 5.626 -2.802 -1.340 1.00 0.00 O ATOM 123 CB MET A 11 2.605 -2.644 -2.936 1.00 0.00 C ATOM 124 CG MET A 11 3.486 -2.287 -4.126 1.00 0.00 C ATOM 125 SD MET A 11 2.564 -1.372 -5.381 1.00 0.00 S ATOM 126 CE MET A 11 3.831 -1.124 -6.624 1.00 0.00 C ATOM 0 H MET A 11 1.433 -3.231 -0.866 1.00 0.00 H new ATOM 0 HA MET A 11 3.728 -4.280 -2.112 1.00 0.00 H new ATOM 0 HB2 MET A 11 1.805 -3.298 -3.282 1.00 0.00 H new ATOM 0 HB3 MET A 11 2.135 -1.732 -2.568 1.00 0.00 H new ATOM 0 HG2 MET A 11 4.332 -1.690 -3.787 1.00 0.00 H new ATOM 0 HG3 MET A 11 3.894 -3.198 -4.564 1.00 0.00 H new ATOM 0 HE1 MET A 11 3.412 -0.571 -7.465 1.00 0.00 H new ATOM 0 HE2 MET A 11 4.658 -0.559 -6.193 1.00 0.00 H new ATOM 0 HE3 MET A 11 4.195 -2.091 -6.971 1.00 0.00 H new ATOM 136 N SER A 12 4.070 -1.368 -0.728 1.00 0.00 N ATOM 137 CA SER A 12 4.979 -0.446 -0.170 1.00 0.00 C ATOM 138 C SER A 12 4.464 -0.011 1.195 1.00 0.00 C ATOM 139 O SER A 12 3.600 0.873 1.299 1.00 0.00 O ATOM 140 CB SER A 12 5.145 0.743 -1.093 1.00 0.00 C ATOM 141 OG SER A 12 6.246 1.547 -0.701 1.00 0.00 O ATOM 0 H SER A 12 3.093 -1.082 -0.661 1.00 0.00 H new ATOM 0 HA SER A 12 5.957 -0.913 -0.048 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.291 0.395 -2.116 1.00 0.00 H new ATOM 0 HB3 SER A 12 4.234 1.341 -1.087 1.00 0.00 H new ATOM 0 HG SER A 12 6.331 2.306 -1.314 1.00 0.00 H new ATOM 147 N PRO A 13 4.969 -0.633 2.272 1.00 0.00 N ATOM 148 CA PRO A 13 4.531 -0.334 3.639 1.00 0.00 C ATOM 149 C PRO A 13 5.110 0.978 4.161 1.00 0.00 C ATOM 150 O PRO A 13 4.920 1.344 5.314 1.00 0.00 O ATOM 151 CB PRO A 13 5.055 -1.518 4.448 1.00 0.00 C ATOM 152 CG PRO A 13 6.240 -2.010 3.692 1.00 0.00 C ATOM 153 CD PRO A 13 5.994 -1.703 2.242 1.00 0.00 C ATOM 0 HA PRO A 13 3.450 -0.207 3.703 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.330 -1.214 5.458 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.298 -2.296 4.544 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.150 -1.522 4.041 1.00 0.00 H new ATOM 0 HG3 PRO A 13 6.376 -3.081 3.842 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.905 -1.370 1.744 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.639 -2.581 1.703 1.00 0.00 H new ATOM 161 N ILE A 14 5.836 1.663 3.310 1.00 0.00 N ATOM 162 CA ILE A 14 6.405 2.936 3.652 1.00 0.00 C ATOM 163 C ILE A 14 5.486 4.028 3.104 1.00 0.00 C ATOM 164 O ILE A 14 5.580 5.194 3.443 1.00 0.00 O ATOM 165 CB ILE A 14 7.853 3.083 3.080 1.00 0.00 C ATOM 166 CG1 ILE A 14 8.723 1.862 3.458 1.00 0.00 C ATOM 167 CG2 ILE A 14 8.522 4.374 3.564 1.00 0.00 C ATOM 168 CD1 ILE A 14 8.887 1.633 4.950 1.00 0.00 C ATOM 0 H ILE A 14 6.046 1.350 2.362 1.00 0.00 H new ATOM 0 HA ILE A 14 6.485 3.024 4.735 1.00 0.00 H new ATOM 0 HB ILE A 14 7.767 3.131 1.994 1.00 0.00 H new ATOM 0 HG12 ILE A 14 8.283 0.969 3.014 1.00 0.00 H new ATOM 0 HG13 ILE A 14 9.710 1.986 3.013 1.00 0.00 H new ATOM 0 HG21 ILE A 14 9.527 4.442 3.146 1.00 0.00 H new ATOM 0 HG22 ILE A 14 7.935 5.232 3.238 1.00 0.00 H new ATOM 0 HG23 ILE A 14 8.581 4.367 4.652 1.00 0.00 H new ATOM 0 HD11 ILE A 14 9.512 0.756 5.117 1.00 0.00 H new ATOM 0 HD12 ILE A 14 9.358 2.506 5.402 1.00 0.00 H new ATOM 0 HD13 ILE A 14 7.909 1.473 5.403 1.00 0.00 H new ATOM 180 N CYS A 15 4.566 3.602 2.306 1.00 0.00 N ATOM 181 CA CYS A 15 3.634 4.486 1.651 1.00 0.00 C ATOM 182 C CYS A 15 2.244 4.249 2.226 1.00 0.00 C ATOM 183 O CYS A 15 1.610 5.161 2.771 1.00 0.00 O ATOM 184 CB CYS A 15 3.646 4.251 0.130 1.00 0.00 C ATOM 185 SG CYS A 15 2.686 5.470 -0.852 1.00 0.00 S ATOM 0 H CYS A 15 4.430 2.617 2.080 1.00 0.00 H new ATOM 0 HA CYS A 15 3.925 5.522 1.827 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.680 4.262 -0.216 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.253 3.255 -0.072 1.00 0.00 H new HETATM 190 N NH2 A 16 1.753 3.033 2.088 1.00 0.00 N TER 193 NH2 A 16