USER MOD reduce.3.24.130724 H: found=0, std=0, add=103, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 106 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+ 159:sc= 0.838 (180deg=0) USER MOD Set 1.2: A 4 SER OG : rot -30:sc= 1.04 USER MOD Set 1.3: A 5 ASN : amide:sc= 0 K(o=1.9,f=1.3) USER MOD Single : A 9 HIS : no HE2:sc= -2.77! K(o=-2.8!,f=-1.8) USER MOD Single : A 12 HIS : no HE2:sc= -0.0327 X(o=-0.033,f=-0.18) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -0.325 X(o=-0.33,f=-0.064) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 14.719 14.941 -15.415 1.00 0.00 N ATOM 2 CA GLY A 1 15.699 16.059 -15.219 1.00 0.00 C ATOM 3 C GLY A 1 16.046 16.375 -13.735 1.00 0.00 C ATOM 4 O GLY A 1 15.733 15.583 -12.847 1.00 0.00 O ATOM 0 H1 GLY A 1 14.280 15.025 -16.354 1.00 0.00 H new ATOM 0 H2 GLY A 1 15.214 14.029 -15.344 1.00 0.00 H new ATOM 0 H3 GLY A 1 13.982 14.993 -14.683 1.00 0.00 H new ATOM 0 HA2 GLY A 1 16.620 15.812 -15.747 1.00 0.00 H new ATOM 0 HA3 GLY A 1 15.297 16.960 -15.683 1.00 0.00 H new ATOM 10 N CYS A 2 16.680 17.524 -13.443 1.00 0.00 N ATOM 11 CA CYS A 2 17.113 17.846 -12.049 1.00 0.00 C ATOM 12 C CYS A 2 16.008 18.625 -11.227 1.00 0.00 C ATOM 13 O CYS A 2 15.642 18.187 -10.136 1.00 0.00 O ATOM 14 CB CYS A 2 18.465 18.570 -12.235 1.00 0.00 C ATOM 15 SG CYS A 2 18.896 19.621 -10.838 1.00 0.00 S ATOM 0 H CYS A 2 16.906 18.241 -14.132 1.00 0.00 H new ATOM 0 HA CYS A 2 17.246 16.966 -11.419 1.00 0.00 H new ATOM 0 HB2 CYS A 2 19.251 17.829 -12.382 1.00 0.00 H new ATOM 0 HB3 CYS A 2 18.425 19.176 -13.140 1.00 0.00 H new ATOM 20 N CYS A 3 15.425 19.719 -11.766 1.00 0.00 N ATOM 21 CA CYS A 3 14.112 20.302 -11.320 1.00 0.00 C ATOM 22 C CYS A 3 12.890 19.323 -11.127 1.00 0.00 C ATOM 23 O CYS A 3 12.071 19.555 -10.237 1.00 0.00 O ATOM 24 CB CYS A 3 13.805 21.352 -12.415 1.00 0.00 C ATOM 25 SG CYS A 3 12.295 22.321 -12.128 1.00 0.00 S ATOM 0 H CYS A 3 15.849 20.239 -12.535 1.00 0.00 H new ATOM 0 HA CYS A 3 14.227 20.682 -10.305 1.00 0.00 H new ATOM 0 HB2 CYS A 3 14.651 22.035 -12.493 1.00 0.00 H new ATOM 0 HB3 CYS A 3 13.718 20.843 -13.375 1.00 0.00 H new ATOM 30 N SER A 4 12.768 18.236 -11.914 1.00 0.00 N ATOM 31 CA SER A 4 11.796 17.143 -11.668 1.00 0.00 C ATOM 32 C SER A 4 12.018 16.211 -10.426 1.00 0.00 C ATOM 33 O SER A 4 11.072 15.575 -9.963 1.00 0.00 O ATOM 34 CB SER A 4 11.798 16.349 -12.992 1.00 0.00 C ATOM 35 OG SER A 4 12.972 15.552 -13.182 1.00 0.00 O ATOM 0 H SER A 4 13.342 18.087 -12.744 1.00 0.00 H new ATOM 0 HA SER A 4 10.840 17.588 -11.391 1.00 0.00 H new ATOM 0 HB2 SER A 4 10.922 15.702 -13.019 1.00 0.00 H new ATOM 0 HB3 SER A 4 11.704 17.047 -13.824 1.00 0.00 H new ATOM 0 HG SER A 4 13.735 15.983 -12.743 1.00 0.00 H new ATOM 41 N ASN A 5 13.239 16.143 -9.876 1.00 0.00 N ATOM 42 CA ASN A 5 13.530 15.427 -8.616 1.00 0.00 C ATOM 43 C ASN A 5 13.322 16.362 -7.371 1.00 0.00 C ATOM 44 O ASN A 5 13.540 17.572 -7.492 1.00 0.00 O ATOM 45 CB ASN A 5 15.038 15.047 -8.653 1.00 0.00 C ATOM 46 CG ASN A 5 15.526 14.030 -9.674 1.00 0.00 C ATOM 47 OD1 ASN A 5 14.906 13.695 -10.676 1.00 0.00 O ATOM 48 ND2 ASN A 5 16.674 13.481 -9.392 1.00 0.00 N ATOM 0 H ASN A 5 14.060 16.584 -10.291 1.00 0.00 H new ATOM 0 HA ASN A 5 12.869 14.565 -8.530 1.00 0.00 H new ATOM 0 HB2 ASN A 5 15.603 15.966 -8.810 1.00 0.00 H new ATOM 0 HB3 ASN A 5 15.306 14.673 -7.665 1.00 0.00 H new ATOM 0 HD21 ASN A 5 17.063 12.767 -10.008 1.00 0.00 H new ATOM 0 HD22 ASN A 5 17.184 13.766 -8.556 1.00 0.00 H new ATOM 55 N PRO A 6 13.015 15.870 -6.141 1.00 0.00 N ATOM 56 CA PRO A 6 13.007 16.740 -4.926 1.00 0.00 C ATOM 57 C PRO A 6 14.354 17.360 -4.424 1.00 0.00 C ATOM 58 O PRO A 6 14.358 18.349 -3.696 1.00 0.00 O ATOM 59 CB PRO A 6 12.261 15.855 -3.915 1.00 0.00 C ATOM 60 CG PRO A 6 12.418 14.416 -4.376 1.00 0.00 C ATOM 61 CD PRO A 6 12.658 14.461 -5.886 1.00 0.00 C ATOM 0 HA PRO A 6 12.529 17.697 -5.134 1.00 0.00 H new ATOM 0 HB2 PRO A 6 12.671 15.985 -2.914 1.00 0.00 H new ATOM 0 HB3 PRO A 6 11.208 16.131 -3.866 1.00 0.00 H new ATOM 0 HG2 PRO A 6 13.253 13.935 -3.866 1.00 0.00 H new ATOM 0 HG3 PRO A 6 11.525 13.836 -4.143 1.00 0.00 H new ATOM 0 HD2 PRO A 6 13.459 13.785 -6.185 1.00 0.00 H new ATOM 0 HD3 PRO A 6 11.768 14.166 -6.442 1.00 0.00 H new ATOM 69 N VAL A 7 15.492 16.818 -4.851 1.00 0.00 N ATOM 70 CA VAL A 7 16.818 17.054 -4.230 1.00 0.00 C ATOM 71 C VAL A 7 17.675 17.990 -5.105 1.00 0.00 C ATOM 72 O VAL A 7 18.032 19.091 -4.682 1.00 0.00 O ATOM 73 CB VAL A 7 17.431 15.623 -4.010 1.00 0.00 C ATOM 74 CG1 VAL A 7 18.895 15.634 -3.536 1.00 0.00 C ATOM 75 CG2 VAL A 7 16.658 14.747 -3.007 1.00 0.00 C ATOM 0 H VAL A 7 15.532 16.189 -5.653 1.00 0.00 H new ATOM 0 HA VAL A 7 16.760 17.576 -3.275 1.00 0.00 H new ATOM 0 HB VAL A 7 17.358 15.197 -5.011 1.00 0.00 H new ATOM 0 HG11 VAL A 7 19.244 14.609 -3.408 1.00 0.00 H new ATOM 0 HG12 VAL A 7 19.514 16.138 -4.278 1.00 0.00 H new ATOM 0 HG13 VAL A 7 18.966 16.163 -2.586 1.00 0.00 H new ATOM 0 HG21 VAL A 7 17.149 13.778 -2.916 1.00 0.00 H new ATOM 0 HG22 VAL A 7 16.640 15.238 -2.034 1.00 0.00 H new ATOM 0 HG23 VAL A 7 15.637 14.604 -3.360 1.00 0.00 H new ATOM 85 N CYS A 8 17.999 17.574 -6.338 1.00 0.00 N ATOM 86 CA CYS A 8 18.726 18.441 -7.296 1.00 0.00 C ATOM 87 C CYS A 8 18.083 19.776 -7.751 1.00 0.00 C ATOM 88 O CYS A 8 18.756 20.785 -7.989 1.00 0.00 O ATOM 89 CB CYS A 8 19.282 17.585 -8.452 1.00 0.00 C ATOM 90 SG CYS A 8 20.175 18.602 -9.658 1.00 0.00 S ATOM 0 H CYS A 8 17.773 16.648 -6.701 1.00 0.00 H new ATOM 0 HA CYS A 8 19.540 18.857 -6.703 1.00 0.00 H new ATOM 0 HB2 CYS A 8 19.949 16.821 -8.053 1.00 0.00 H new ATOM 0 HB3 CYS A 8 18.463 17.065 -8.948 1.00 0.00 H new ATOM 95 N HIS A 9 16.763 19.766 -7.728 1.00 0.00 N ATOM 96 CA HIS A 9 15.902 20.956 -7.678 1.00 0.00 C ATOM 97 C HIS A 9 16.252 21.937 -6.517 1.00 0.00 C ATOM 98 O HIS A 9 16.286 23.142 -6.729 1.00 0.00 O ATOM 99 CB HIS A 9 14.464 20.367 -7.620 1.00 0.00 C ATOM 100 CG HIS A 9 13.181 21.026 -7.124 1.00 0.00 C ATOM 101 ND1 HIS A 9 11.969 20.593 -7.613 1.00 0.00 N ATOM 102 CD2 HIS A 9 13.037 22.317 -6.631 1.00 0.00 C ATOM 103 CE1 HIS A 9 11.225 21.734 -7.506 1.00 0.00 C ATOM 104 NE2 HIS A 9 11.743 22.785 -6.805 1.00 0.00 N ATOM 0 H HIS A 9 16.229 18.897 -7.744 1.00 0.00 H new ATOM 0 HA HIS A 9 16.035 21.604 -8.544 1.00 0.00 H new ATOM 0 HB2 HIS A 9 14.245 20.062 -8.643 1.00 0.00 H new ATOM 0 HB3 HIS A 9 14.558 19.456 -7.029 1.00 0.00 H new ATOM 0 HD1 HIS A 9 11.700 19.672 -7.960 1.00 0.00 H new ATOM 0 HD2 HIS A 9 13.832 22.884 -6.170 1.00 0.00 H new ATOM 0 HE1 HIS A 9 10.250 21.803 -7.965 1.00 0.00 H new ATOM 113 N LEU A 10 16.386 21.410 -5.303 1.00 0.00 N ATOM 114 CA LEU A 10 16.451 22.245 -4.049 1.00 0.00 C ATOM 115 C LEU A 10 17.855 22.700 -3.558 1.00 0.00 C ATOM 116 O LEU A 10 18.024 23.830 -3.104 1.00 0.00 O ATOM 117 CB LEU A 10 15.562 21.628 -2.938 1.00 0.00 C ATOM 118 CG LEU A 10 14.037 21.642 -3.222 1.00 0.00 C ATOM 119 CD1 LEU A 10 13.272 20.932 -2.099 1.00 0.00 C ATOM 120 CD2 LEU A 10 13.444 23.061 -3.361 1.00 0.00 C ATOM 0 H LEU A 10 16.454 20.407 -5.133 1.00 0.00 H new ATOM 0 HA LEU A 10 16.033 23.208 -4.342 1.00 0.00 H new ATOM 0 HB2 LEU A 10 15.875 20.596 -2.777 1.00 0.00 H new ATOM 0 HB3 LEU A 10 15.746 22.166 -2.008 1.00 0.00 H new ATOM 0 HG LEU A 10 13.921 21.126 -4.175 1.00 0.00 H new ATOM 0 HD11 LEU A 10 12.204 20.953 -2.317 1.00 0.00 H new ATOM 0 HD12 LEU A 10 13.608 19.898 -2.027 1.00 0.00 H new ATOM 0 HD13 LEU A 10 13.459 21.440 -1.153 1.00 0.00 H new ATOM 0 HD21 LEU A 10 12.374 22.991 -3.559 1.00 0.00 H new ATOM 0 HD22 LEU A 10 13.607 23.615 -2.437 1.00 0.00 H new ATOM 0 HD23 LEU A 10 13.932 23.580 -4.186 1.00 0.00 H new ATOM 132 N GLU A 11 18.880 21.879 -3.779 1.00 0.00 N ATOM 133 CA GLU A 11 20.245 22.318 -4.082 1.00 0.00 C ATOM 134 C GLU A 11 20.493 23.583 -4.964 1.00 0.00 C ATOM 135 O GLU A 11 21.467 24.316 -4.792 1.00 0.00 O ATOM 136 CB GLU A 11 20.791 21.037 -4.731 1.00 0.00 C ATOM 137 CG GLU A 11 21.444 19.943 -3.873 1.00 0.00 C ATOM 138 CD GLU A 11 22.001 18.769 -4.686 1.00 0.00 C ATOM 139 OE1 GLU A 11 22.176 18.803 -5.906 1.00 0.00 O ATOM 140 OE2 GLU A 11 22.273 17.688 -3.903 1.00 0.00 O ATOM 0 H GLU A 11 18.784 20.864 -3.752 1.00 0.00 H new ATOM 0 HA GLU A 11 20.728 22.692 -3.179 1.00 0.00 H new ATOM 0 HB2 GLU A 11 19.965 20.573 -5.270 1.00 0.00 H new ATOM 0 HB3 GLU A 11 21.526 21.342 -5.476 1.00 0.00 H new ATOM 0 HG2 GLU A 11 22.252 20.385 -3.290 1.00 0.00 H new ATOM 0 HG3 GLU A 11 20.709 19.565 -3.163 1.00 0.00 H new ATOM 148 N HIS A 12 19.663 23.745 -5.997 1.00 0.00 N ATOM 149 CA HIS A 12 19.795 24.738 -7.034 1.00 0.00 C ATOM 150 C HIS A 12 18.371 25.312 -7.326 1.00 0.00 C ATOM 151 O HIS A 12 17.772 25.069 -8.374 1.00 0.00 O ATOM 152 CB HIS A 12 20.393 23.956 -8.187 1.00 0.00 C ATOM 153 CG HIS A 12 21.692 23.137 -8.104 1.00 0.00 C ATOM 154 ND1 HIS A 12 21.700 21.763 -8.263 1.00 0.00 N ATOM 155 CD2 HIS A 12 22.952 23.581 -7.658 1.00 0.00 C ATOM 156 CE1 HIS A 12 22.977 21.459 -7.857 1.00 0.00 C ATOM 157 NE2 HIS A 12 23.812 22.493 -7.510 1.00 0.00 N ATOM 0 H HIS A 12 18.844 23.151 -6.128 1.00 0.00 H new ATOM 0 HA HIS A 12 20.421 25.599 -6.799 1.00 0.00 H new ATOM 0 HB2 HIS A 12 19.619 23.262 -8.514 1.00 0.00 H new ATOM 0 HB3 HIS A 12 20.540 24.674 -8.994 1.00 0.00 H new ATOM 0 HD1 HIS A 12 20.959 21.144 -8.592 1.00 0.00 H new ATOM 0 HD2 HIS A 12 23.213 24.610 -7.460 1.00 0.00 H new ATOM 0 HE1 HIS A 12 23.315 20.434 -7.812 1.00 0.00 H new ATOM 166 N SER A 13 17.775 25.970 -6.339 1.00 0.00 N ATOM 167 CA SER A 13 16.348 26.376 -6.377 1.00 0.00 C ATOM 168 C SER A 13 15.968 27.531 -7.346 1.00 0.00 C ATOM 169 O SER A 13 14.904 27.518 -7.963 1.00 0.00 O ATOM 170 CB SER A 13 15.834 26.584 -4.933 1.00 0.00 C ATOM 171 OG SER A 13 16.463 27.697 -4.292 1.00 0.00 O ATOM 0 H SER A 13 18.256 26.244 -5.482 1.00 0.00 H new ATOM 0 HA SER A 13 15.818 25.544 -6.840 1.00 0.00 H new ATOM 0 HB2 SER A 13 14.755 26.739 -4.952 1.00 0.00 H new ATOM 0 HB3 SER A 13 16.016 25.681 -4.351 1.00 0.00 H new ATOM 0 HG SER A 13 16.109 27.794 -3.383 1.00 0.00 H new ATOM 177 N ASN A 14 16.947 28.406 -7.567 1.00 0.00 N ATOM 178 CA ASN A 14 17.176 29.086 -8.873 1.00 0.00 C ATOM 179 C ASN A 14 16.881 28.323 -10.193 1.00 0.00 C ATOM 180 O ASN A 14 16.213 28.825 -11.097 1.00 0.00 O ATOM 181 CB ASN A 14 18.619 29.676 -8.881 1.00 0.00 C ATOM 182 CG ASN A 14 19.834 28.729 -8.942 1.00 0.00 C ATOM 183 OD1 ASN A 14 20.154 28.014 -8.001 1.00 0.00 O ATOM 184 ND2 ASN A 14 20.541 28.643 -10.046 1.00 0.00 N ATOM 0 H ASN A 14 17.618 28.676 -6.848 1.00 0.00 H new ATOM 0 HA ASN A 14 16.397 29.848 -8.902 1.00 0.00 H new ATOM 0 HB2 ASN A 14 18.690 30.351 -9.734 1.00 0.00 H new ATOM 0 HB3 ASN A 14 18.726 30.285 -7.983 1.00 0.00 H new ATOM 0 HD21 ASN A 14 21.328 27.996 -10.099 1.00 0.00 H new ATOM 0 HD22 ASN A 14 20.303 29.223 -10.850 1.00 0.00 H new ATOM 191 N LEU A 15 17.450 27.127 -10.306 1.00 0.00 N ATOM 192 CA LEU A 15 17.465 26.335 -11.512 1.00 0.00 C ATOM 193 C LEU A 15 16.251 25.338 -11.667 1.00 0.00 C ATOM 194 O LEU A 15 16.055 24.796 -12.757 1.00 0.00 O ATOM 195 CB LEU A 15 18.924 25.801 -11.283 1.00 0.00 C ATOM 196 CG LEU A 15 19.360 24.759 -12.261 1.00 0.00 C ATOM 197 CD1 LEU A 15 19.494 25.432 -13.633 1.00 0.00 C ATOM 198 CD2 LEU A 15 20.669 24.037 -11.901 1.00 0.00 C ATOM 0 H LEU A 15 17.928 26.674 -9.527 1.00 0.00 H new ATOM 0 HA LEU A 15 17.300 26.800 -12.484 1.00 0.00 H new ATOM 0 HB2 LEU A 15 19.617 26.641 -11.332 1.00 0.00 H new ATOM 0 HB3 LEU A 15 18.993 25.389 -10.276 1.00 0.00 H new ATOM 0 HG LEU A 15 18.601 23.977 -12.254 1.00 0.00 H new ATOM 0 HD11 LEU A 15 19.812 24.695 -14.370 1.00 0.00 H new ATOM 0 HD12 LEU A 15 18.532 25.850 -13.929 1.00 0.00 H new ATOM 0 HD13 LEU A 15 20.234 26.230 -13.576 1.00 0.00 H new ATOM 0 HD21 LEU A 15 20.902 23.300 -12.670 1.00 0.00 H new ATOM 0 HD22 LEU A 15 21.479 24.763 -11.837 1.00 0.00 H new ATOM 0 HD23 LEU A 15 20.555 23.535 -10.940 1.00 0.00 H new ATOM 210 N CYS A 16 15.419 25.107 -10.630 1.00 0.00 N ATOM 211 CA CYS A 16 13.995 24.752 -10.839 1.00 0.00 C ATOM 212 C CYS A 16 13.006 25.959 -10.966 1.00 0.00 C ATOM 213 O CYS A 16 12.157 25.980 -11.850 1.00 0.00 O ATOM 214 CB CYS A 16 13.583 23.811 -9.701 1.00 0.00 C ATOM 215 SG CYS A 16 12.114 22.898 -10.210 1.00 0.00 S ATOM 0 H CYS A 16 15.701 25.158 -9.651 1.00 0.00 H new ATOM 0 HA CYS A 16 13.922 24.270 -11.814 1.00 0.00 H new ATOM 0 HB2 CYS A 16 14.395 23.122 -9.468 1.00 0.00 H new ATOM 0 HB3 CYS A 16 13.379 24.381 -8.795 1.00 0.00 H new HETATM 220 N NH2 A 17H 13.003 26.957 -10.100 1.00 0.00 N TER 223 NH2 A 17H