USER MOD reduce.3.24.130724 H: found=0, std=0, add=91, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 91 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 9 CYS SG : rot -14:sc= 0.0277 USER MOD Set 1.2: A 13 HIS :FLIP no HE2:sc= -1.28! C(o=-2.4!,f=-1.3!) USER MOD Single : A 5 SER OG : rot 180:sc= -0.0266 USER MOD Single : A 6 ASN : amide:sc=-0.00933 X(o=-0.0093,f=0) USER MOD Single : A 11 THR OG1 : rot -103:sc= 0.132 USER MOD Single : A 12 ASN : amide:sc= -0.0678 X(o=-0.068,f=-0.4) USER MOD ----------------------------------------------------------------- ATOM 35 N CYS A 4 17.233 19.134 17.723 1.00 0.00 N ATOM 36 CA CYS A 4 17.143 18.477 18.990 1.00 0.00 C ATOM 37 C CYS A 4 15.703 18.251 19.301 1.00 0.00 C ATOM 38 O CYS A 4 15.106 18.917 20.144 1.00 0.00 O ATOM 39 CB CYS A 4 17.870 19.190 20.142 1.00 0.00 C ATOM 40 SG CYS A 4 19.637 18.778 20.229 1.00 0.00 S ATOM 0 HA CYS A 4 17.672 17.528 18.902 1.00 0.00 H new ATOM 0 HB2 CYS A 4 17.759 20.268 20.022 1.00 0.00 H new ATOM 0 HB3 CYS A 4 17.393 18.923 21.085 1.00 0.00 H new ATOM 45 N SER A 5 15.099 17.281 18.591 1.00 0.00 N ATOM 46 CA SER A 5 13.700 16.998 18.670 1.00 0.00 C ATOM 47 C SER A 5 13.449 15.702 17.980 1.00 0.00 C ATOM 48 O SER A 5 13.096 14.718 18.630 1.00 0.00 O ATOM 49 CB SER A 5 12.800 18.121 18.129 1.00 0.00 C ATOM 50 OG SER A 5 13.085 18.441 16.775 1.00 0.00 O ATOM 0 H SER A 5 15.600 16.675 17.942 1.00 0.00 H new ATOM 0 HA SER A 5 13.428 16.927 19.723 1.00 0.00 H new ATOM 0 HB2 SER A 5 11.756 17.819 18.216 1.00 0.00 H new ATOM 0 HB3 SER A 5 12.927 19.012 18.744 1.00 0.00 H new ATOM 0 HG SER A 5 12.487 19.158 16.475 1.00 0.00 H new ATOM 56 N ASN A 6 13.674 15.608 16.658 1.00 0.00 N ATOM 57 CA ASN A 6 13.495 14.413 15.893 1.00 0.00 C ATOM 58 C ASN A 6 14.675 13.518 16.057 1.00 0.00 C ATOM 59 O ASN A 6 15.744 13.990 15.674 1.00 0.00 O ATOM 60 CB ASN A 6 13.362 14.685 14.386 1.00 0.00 C ATOM 61 CG ASN A 6 12.020 15.357 14.137 1.00 0.00 C ATOM 62 OD1 ASN A 6 11.925 16.548 13.845 1.00 0.00 O ATOM 63 ND2 ASN A 6 10.923 14.559 14.234 1.00 0.00 N ATOM 0 H ASN A 6 13.994 16.398 16.098 1.00 0.00 H new ATOM 0 HA ASN A 6 12.577 13.958 16.264 1.00 0.00 H new ATOM 0 HB2 ASN A 6 14.176 15.324 14.042 1.00 0.00 H new ATOM 0 HB3 ASN A 6 13.430 13.753 13.825 1.00 0.00 H new ATOM 0 HD21 ASN A 6 9.995 14.945 14.063 1.00 0.00 H new ATOM 0 HD22 ASN A 6 11.029 13.574 14.478 1.00 0.00 H new ATOM 70 N PRO A 7 14.674 12.303 16.519 1.00 0.00 N ATOM 71 CA PRO A 7 15.867 11.511 16.598 1.00 0.00 C ATOM 72 C PRO A 7 16.319 10.939 15.299 1.00 0.00 C ATOM 73 O PRO A 7 16.839 9.826 15.231 1.00 0.00 O ATOM 74 CB PRO A 7 15.589 10.442 17.654 1.00 0.00 C ATOM 75 CG PRO A 7 14.063 10.266 17.592 1.00 0.00 C ATOM 76 CD PRO A 7 13.597 11.699 17.289 1.00 0.00 C ATOM 0 HA PRO A 7 16.710 12.142 16.878 1.00 0.00 H new ATOM 0 HB2 PRO A 7 16.110 9.511 17.430 1.00 0.00 H new ATOM 0 HB3 PRO A 7 15.917 10.760 18.644 1.00 0.00 H new ATOM 0 HG2 PRO A 7 13.763 9.565 16.813 1.00 0.00 H new ATOM 0 HG3 PRO A 7 13.655 9.893 18.531 1.00 0.00 H new ATOM 0 HD2 PRO A 7 12.664 11.697 16.725 1.00 0.00 H new ATOM 0 HD3 PRO A 7 13.413 12.254 18.209 1.00 0.00 H new ATOM 84 N ALA A 8 16.190 11.727 14.217 1.00 0.00 N ATOM 85 CA ALA A 8 16.627 11.468 12.880 1.00 0.00 C ATOM 86 C ALA A 8 17.683 12.413 12.422 1.00 0.00 C ATOM 87 O ALA A 8 18.576 12.004 11.682 1.00 0.00 O ATOM 88 CB ALA A 8 15.434 11.385 11.913 1.00 0.00 C ATOM 0 H ALA A 8 15.733 12.636 14.288 1.00 0.00 H new ATOM 0 HA ALA A 8 17.106 10.489 12.882 1.00 0.00 H new ATOM 0 HB1 ALA A 8 15.796 11.187 10.904 1.00 0.00 H new ATOM 0 HB2 ALA A 8 14.769 10.579 12.224 1.00 0.00 H new ATOM 0 HB3 ALA A 8 14.890 12.329 11.924 1.00 0.00 H new ATOM 94 N CYS A 9 17.686 13.687 12.854 1.00 0.00 N ATOM 95 CA CYS A 9 18.756 14.604 12.618 1.00 0.00 C ATOM 96 C CYS A 9 19.676 14.693 13.787 1.00 0.00 C ATOM 97 O CYS A 9 20.886 14.826 13.613 1.00 0.00 O ATOM 98 CB CYS A 9 18.270 15.996 12.182 1.00 0.00 C ATOM 99 SG CYS A 9 19.544 17.281 12.007 1.00 0.00 S ATOM 0 H CYS A 9 16.916 14.092 13.386 1.00 0.00 H new ATOM 0 HA CYS A 9 19.320 14.197 11.779 1.00 0.00 H new ATOM 0 HB2 CYS A 9 17.755 15.894 11.227 1.00 0.00 H new ATOM 0 HB3 CYS A 9 17.533 16.343 12.906 1.00 0.00 H new ATOM 0 HG CYS A 9 20.646 16.879 12.569 1.00 0.00 H new ATOM 104 N ARG A 10 19.162 14.633 15.028 1.00 0.00 N ATOM 105 CA ARG A 10 19.887 14.906 16.230 1.00 0.00 C ATOM 106 C ARG A 10 21.120 14.078 16.363 1.00 0.00 C ATOM 107 O ARG A 10 22.228 14.603 16.447 1.00 0.00 O ATOM 108 CB ARG A 10 19.098 14.631 17.521 1.00 0.00 C ATOM 109 CG ARG A 10 19.658 15.351 18.749 1.00 0.00 C ATOM 110 CD ARG A 10 18.988 14.906 20.050 1.00 0.00 C ATOM 111 NE ARG A 10 19.570 15.690 21.177 1.00 0.00 N ATOM 112 CZ ARG A 10 19.862 15.170 22.405 1.00 0.00 C ATOM 113 NH1 ARG A 10 19.734 13.846 22.709 1.00 0.00 N ATOM 114 NH2 ARG A 10 20.258 15.992 23.420 1.00 0.00 N ATOM 0 H ARG A 10 18.189 14.381 15.202 1.00 0.00 H new ATOM 0 HA ARG A 10 20.109 15.968 16.129 1.00 0.00 H new ATOM 0 HB2 ARG A 10 18.061 14.934 17.374 1.00 0.00 H new ATOM 0 HB3 ARG A 10 19.092 13.558 17.711 1.00 0.00 H new ATOM 0 HG2 ARG A 10 20.730 15.167 18.816 1.00 0.00 H new ATOM 0 HG3 ARG A 10 19.526 16.426 18.626 1.00 0.00 H new ATOM 0 HD2 ARG A 10 17.911 15.065 19.995 1.00 0.00 H new ATOM 0 HD3 ARG A 10 19.145 13.839 20.211 1.00 0.00 H new ATOM 0 HE ARG A 10 19.762 16.679 21.020 1.00 0.00 H new ATOM 0 HH11 ARG A 10 19.405 13.190 22.001 1.00 0.00 H new ATOM 0 HH12 ARG A 10 19.967 13.513 23.644 1.00 0.00 H new ATOM 0 HH21 ARG A 10 20.336 16.997 23.262 1.00 0.00 H new ATOM 0 HH22 ARG A 10 20.476 15.602 24.337 1.00 0.00 H new ATOM 128 N THR A 11 20.977 12.742 16.312 1.00 0.00 N ATOM 129 CA THR A 11 21.937 11.710 16.558 1.00 0.00 C ATOM 130 C THR A 11 23.086 11.662 15.610 1.00 0.00 C ATOM 131 O THR A 11 24.014 10.875 15.787 1.00 0.00 O ATOM 132 CB THR A 11 21.199 10.407 16.492 1.00 0.00 C ATOM 133 OG1 THR A 11 20.242 10.404 15.443 1.00 0.00 O ATOM 134 CG2 THR A 11 20.416 10.195 17.798 1.00 0.00 C ATOM 0 H THR A 11 20.073 12.339 16.067 1.00 0.00 H new ATOM 0 HA THR A 11 22.385 11.916 17.530 1.00 0.00 H new ATOM 0 HB THR A 11 21.940 9.625 16.326 1.00 0.00 H new ATOM 0 HG1 THR A 11 19.345 10.531 15.818 1.00 0.00 H new ATOM 0 HG21 THR A 11 19.879 9.248 17.751 1.00 0.00 H new ATOM 0 HG22 THR A 11 21.109 10.178 18.639 1.00 0.00 H new ATOM 0 HG23 THR A 11 19.704 11.009 17.932 1.00 0.00 H new ATOM 142 N ASN A 12 23.087 12.542 14.593 1.00 0.00 N ATOM 143 CA ASN A 12 24.090 12.610 13.576 1.00 0.00 C ATOM 144 C ASN A 12 24.934 13.832 13.702 1.00 0.00 C ATOM 145 O ASN A 12 25.916 13.994 12.979 1.00 0.00 O ATOM 146 CB ASN A 12 23.472 12.572 12.167 1.00 0.00 C ATOM 147 CG ASN A 12 24.466 12.002 11.165 1.00 0.00 C ATOM 148 OD1 ASN A 12 25.077 10.959 11.392 1.00 0.00 O ATOM 149 ND2 ASN A 12 24.634 12.685 10.001 1.00 0.00 N ATOM 0 H ASN A 12 22.353 13.240 14.474 1.00 0.00 H new ATOM 0 HA ASN A 12 24.720 11.732 13.717 1.00 0.00 H new ATOM 0 HB2 ASN A 12 22.567 11.964 12.176 1.00 0.00 H new ATOM 0 HB3 ASN A 12 23.178 13.577 11.865 1.00 0.00 H new ATOM 0 HD21 ASN A 12 25.279 12.334 9.292 1.00 0.00 H new ATOM 0 HD22 ASN A 12 24.115 13.548 9.837 1.00 0.00 H new ATOM 156 N HIS A 13 24.587 14.763 14.607 1.00 0.00 N ATOM 157 CA HIS A 13 25.325 15.972 14.809 1.00 0.00 C ATOM 158 C HIS A 13 24.932 16.552 16.123 1.00 0.00 C ATOM 159 O HIS A 13 24.657 17.750 16.174 1.00 0.00 O ATOM 160 CB HIS A 13 25.081 16.871 13.586 1.00 0.00 C ATOM 161 CG HIS A 13 23.871 17.755 13.658 1.00 0.00 C ATOM 162 ND1 HIS A 13 22.538 17.527 13.795 1.00 0.00 N flip ATOM 163 CD2 HIS A 13 24.058 19.111 13.698 1.00 0.00 C flip ATOM 164 CE1 HIS A 13 21.948 18.755 13.938 1.00 0.00 C flip ATOM 165 NE2 HIS A 13 22.885 19.684 13.898 1.00 0.00 N flip ATOM 0 H HIS A 13 23.773 14.674 15.215 1.00 0.00 H new ATOM 0 HA HIS A 13 26.403 15.823 14.871 1.00 0.00 H new ATOM 0 HB2 HIS A 13 25.959 17.500 13.440 1.00 0.00 H new ATOM 0 HB3 HIS A 13 24.993 16.237 12.704 1.00 0.00 H new ATOM 0 HD1 HIS A 13 22.070 16.621 13.792 1.00 0.00 H new ATOM 0 HD2 HIS A 13 25.002 19.623 13.585 1.00 0.00 H new ATOM 0 HE1 HIS A 13 20.890 18.934 14.063 1.00 0.00 H new ATOM 174 N PRO A 14 24.845 15.888 17.238 1.00 0.00 N ATOM 175 CA PRO A 14 23.973 16.358 18.276 1.00 0.00 C ATOM 176 C PRO A 14 24.511 17.500 19.067 1.00 0.00 C ATOM 177 O PRO A 14 23.751 18.107 19.822 1.00 0.00 O ATOM 178 CB PRO A 14 23.803 15.166 19.214 1.00 0.00 C ATOM 179 CG PRO A 14 25.126 14.404 19.046 1.00 0.00 C ATOM 180 CD PRO A 14 25.350 14.558 17.534 1.00 0.00 C ATOM 0 HA PRO A 14 23.052 16.725 17.823 1.00 0.00 H new ATOM 0 HB2 PRO A 14 23.648 15.483 20.245 1.00 0.00 H new ATOM 0 HB3 PRO A 14 22.946 14.553 18.936 1.00 0.00 H new ATOM 0 HG2 PRO A 14 25.934 14.843 19.631 1.00 0.00 H new ATOM 0 HG3 PRO A 14 25.044 13.360 19.348 1.00 0.00 H new ATOM 0 HD2 PRO A 14 26.405 14.465 17.275 1.00 0.00 H new ATOM 0 HD3 PRO A 14 24.815 13.793 16.971 1.00 0.00 H new ATOM 188 N GLU A 15 25.814 17.821 18.962 1.00 0.00 N ATOM 189 CA GLU A 15 26.485 18.794 19.765 1.00 0.00 C ATOM 190 C GLU A 15 26.211 20.177 19.287 1.00 0.00 C ATOM 191 O GLU A 15 26.393 21.152 20.016 1.00 0.00 O ATOM 192 CB GLU A 15 27.990 18.500 19.893 1.00 0.00 C ATOM 193 CG GLU A 15 28.738 19.280 20.976 1.00 0.00 C ATOM 194 CD GLU A 15 30.205 18.884 21.069 1.00 0.00 C ATOM 195 OE1 GLU A 15 30.661 17.965 20.336 1.00 0.00 O ATOM 196 OE2 GLU A 15 30.937 19.534 21.861 1.00 0.00 O ATOM 0 H GLU A 15 26.430 17.378 18.281 1.00 0.00 H new ATOM 0 HA GLU A 15 26.076 18.722 20.773 1.00 0.00 H new ATOM 0 HB2 GLU A 15 28.116 17.435 20.088 1.00 0.00 H new ATOM 0 HB3 GLU A 15 28.463 18.706 18.933 1.00 0.00 H new ATOM 0 HG2 GLU A 15 28.665 20.347 20.767 1.00 0.00 H new ATOM 0 HG3 GLU A 15 28.257 19.111 21.939 1.00 0.00 H new ATOM 203 N VAL A 16 25.644 20.334 18.078 1.00 0.00 N ATOM 204 CA VAL A 16 25.168 21.598 17.607 1.00 0.00 C ATOM 205 C VAL A 16 23.950 22.049 18.337 1.00 0.00 C ATOM 206 O VAL A 16 23.891 23.183 18.811 1.00 0.00 O ATOM 207 CB VAL A 16 24.916 21.571 16.128 1.00 0.00 C ATOM 208 CG1 VAL A 16 24.378 22.921 15.625 1.00 0.00 C ATOM 209 CG2 VAL A 16 26.246 21.255 15.425 1.00 0.00 C ATOM 0 H VAL A 16 25.513 19.570 17.415 1.00 0.00 H new ATOM 0 HA VAL A 16 25.957 22.322 17.808 1.00 0.00 H new ATOM 0 HB VAL A 16 24.165 20.812 15.907 1.00 0.00 H new ATOM 0 HG11 VAL A 16 24.206 22.867 14.550 1.00 0.00 H new ATOM 0 HG12 VAL A 16 23.440 23.150 16.131 1.00 0.00 H new ATOM 0 HG13 VAL A 16 25.106 23.704 15.837 1.00 0.00 H new ATOM 0 HG21 VAL A 16 26.090 21.229 14.346 1.00 0.00 H new ATOM 0 HG22 VAL A 16 26.978 22.025 15.668 1.00 0.00 H new ATOM 0 HG23 VAL A 16 26.614 20.286 15.762 1.00 0.00 H new ATOM 219 N CYS A 17 22.913 21.204 18.465 1.00 0.00 N ATOM 220 CA CYS A 17 21.614 21.630 18.887 1.00 0.00 C ATOM 221 C CYS A 17 21.387 21.630 20.360 1.00 0.00 C ATOM 222 O CYS A 17 20.606 22.461 20.820 1.00 0.00 O ATOM 223 CB CYS A 17 20.510 20.836 18.169 1.00 0.00 C ATOM 224 SG CYS A 17 20.519 19.038 18.422 1.00 0.00 S ATOM 0 H CYS A 17 22.977 20.205 18.272 1.00 0.00 H new ATOM 0 HA CYS A 17 21.565 22.679 18.595 1.00 0.00 H new ATOM 0 HB2 CYS A 17 19.544 21.222 18.494 1.00 0.00 H new ATOM 0 HB3 CYS A 17 20.588 21.032 17.100 1.00 0.00 H new