USER MOD reduce.3.24.130724 H: found=0, std=0, add=110, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 110 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 1 GLU N :NH3+ -147:sc= 1 (180deg=-1.27) USER MOD Single : A 5 SER OG : rot 180:sc=-0.000577 USER MOD Single : A 6 ASN : amide:sc= -0.0678 X(o=-0.068,f=-0.068) USER MOD Single : A 11 THR OG1 : rot 137:sc= 0.14 USER MOD Single : A 12 ASN : amide:sc=-0.00395 K(o=-0.0039,f=-1.9) USER MOD Single : A 13 HIS : no HD1:sc= -3.08! X(o=-3.1!,f=-2.6) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 19.075 26.078 17.599 1.00 0.00 N ATOM 2 CA GLU A 1 18.710 24.668 17.861 1.00 0.00 C ATOM 3 C GLU A 1 17.526 24.249 17.057 1.00 0.00 C ATOM 4 O GLU A 1 16.412 24.692 17.332 1.00 0.00 O ATOM 5 CB GLU A 1 18.396 24.516 19.359 1.00 0.00 C ATOM 6 CG GLU A 1 19.484 24.976 20.330 1.00 0.00 C ATOM 7 CD GLU A 1 19.476 26.469 20.630 1.00 0.00 C ATOM 8 OE1 GLU A 1 18.721 27.232 19.969 1.00 0.00 O ATOM 9 OE2 GLU A 1 20.216 26.901 21.554 1.00 0.00 O ATOM 0 H1 GLU A 1 20.106 26.190 17.677 1.00 0.00 H new ATOM 0 H2 GLU A 1 18.770 26.343 16.641 1.00 0.00 H new ATOM 0 H3 GLU A 1 18.606 26.693 18.295 1.00 0.00 H new ATOM 0 HA GLU A 1 19.546 24.030 17.574 1.00 0.00 H new ATOM 0 HB2 GLU A 1 17.486 25.075 19.576 1.00 0.00 H new ATOM 0 HB3 GLU A 1 18.181 23.466 19.559 1.00 0.00 H new ATOM 0 HG2 GLU A 1 19.371 24.430 21.267 1.00 0.00 H new ATOM 0 HG3 GLU A 1 20.457 24.707 19.919 1.00 0.00 H new ATOM 18 N GLY A 2 17.719 23.439 16.001 1.00 0.00 N ATOM 19 CA GLY A 2 16.633 22.982 15.192 1.00 0.00 C ATOM 20 C GLY A 2 16.525 21.497 15.116 1.00 0.00 C ATOM 21 O GLY A 2 15.574 21.031 14.491 1.00 0.00 O ATOM 0 H GLY A 2 18.634 23.099 15.706 1.00 0.00 H new ATOM 0 HA2 GLY A 2 15.701 23.385 15.589 1.00 0.00 H new ATOM 0 HA3 GLY A 2 16.749 23.381 14.184 1.00 0.00 H new ATOM 25 N CYS A 3 17.440 20.685 15.673 1.00 0.00 N ATOM 26 CA CYS A 3 17.344 19.280 15.423 1.00 0.00 C ATOM 27 C CYS A 3 17.209 18.486 16.676 1.00 0.00 C ATOM 28 O CYS A 3 17.099 17.262 16.621 1.00 0.00 O ATOM 29 CB CYS A 3 18.489 18.647 14.613 1.00 0.00 C ATOM 30 SG CYS A 3 18.337 19.054 12.850 1.00 0.00 S ATOM 0 H CYS A 3 18.213 20.981 16.270 1.00 0.00 H new ATOM 0 HA CYS A 3 16.443 19.233 14.811 1.00 0.00 H new ATOM 0 HB2 CYS A 3 19.447 19.003 14.991 1.00 0.00 H new ATOM 0 HB3 CYS A 3 18.477 17.565 14.743 1.00 0.00 H new ATOM 35 N CYS A 4 17.184 19.115 17.865 1.00 0.00 N ATOM 36 CA CYS A 4 17.057 18.434 19.116 1.00 0.00 C ATOM 37 C CYS A 4 15.634 18.140 19.441 1.00 0.00 C ATOM 38 O CYS A 4 15.015 18.766 20.300 1.00 0.00 O ATOM 39 CB CYS A 4 17.723 19.095 20.334 1.00 0.00 C ATOM 40 SG CYS A 4 19.472 18.626 20.490 1.00 0.00 S ATOM 0 H CYS A 4 17.254 20.128 17.959 1.00 0.00 H new ATOM 0 HA CYS A 4 17.619 17.516 18.940 1.00 0.00 H new ATOM 0 HB2 CYS A 4 17.644 20.179 20.247 1.00 0.00 H new ATOM 0 HB3 CYS A 4 17.188 18.809 21.240 1.00 0.00 H new ATOM 45 N SER A 5 15.076 17.132 18.747 1.00 0.00 N ATOM 46 CA SER A 5 13.717 16.714 18.896 1.00 0.00 C ATOM 47 C SER A 5 13.502 15.469 18.104 1.00 0.00 C ATOM 48 O SER A 5 13.105 14.439 18.646 1.00 0.00 O ATOM 49 CB SER A 5 12.681 17.780 18.502 1.00 0.00 C ATOM 50 OG SER A 5 12.921 18.304 17.204 1.00 0.00 O ATOM 0 H SER A 5 15.591 16.587 18.056 1.00 0.00 H new ATOM 0 HA SER A 5 13.559 16.534 19.959 1.00 0.00 H new ATOM 0 HB2 SER A 5 11.682 17.345 18.538 1.00 0.00 H new ATOM 0 HB3 SER A 5 12.702 18.591 19.230 1.00 0.00 H new ATOM 0 HG SER A 5 12.240 18.976 16.992 1.00 0.00 H new ATOM 56 N ASN A 6 13.759 15.509 16.785 1.00 0.00 N ATOM 57 CA ASN A 6 13.536 14.443 15.858 1.00 0.00 C ATOM 58 C ASN A 6 14.663 13.473 15.957 1.00 0.00 C ATOM 59 O ASN A 6 15.760 13.910 15.612 1.00 0.00 O ATOM 60 CB ASN A 6 13.511 14.998 14.425 1.00 0.00 C ATOM 61 CG ASN A 6 12.656 16.257 14.367 1.00 0.00 C ATOM 62 OD1 ASN A 6 13.197 17.341 14.161 1.00 0.00 O ATOM 63 ND2 ASN A 6 11.317 16.130 14.570 1.00 0.00 N ATOM 0 H ASN A 6 14.147 16.339 16.338 1.00 0.00 H new ATOM 0 HA ASN A 6 12.586 13.960 16.089 1.00 0.00 H new ATOM 0 HB2 ASN A 6 14.526 15.222 14.096 1.00 0.00 H new ATOM 0 HB3 ASN A 6 13.113 14.247 13.743 1.00 0.00 H new ATOM 0 HD21 ASN A 6 10.718 16.956 14.555 1.00 0.00 H new ATOM 0 HD22 ASN A 6 10.912 15.209 14.737 1.00 0.00 H new ATOM 70 N PRO A 7 14.623 12.240 16.368 1.00 0.00 N ATOM 71 CA PRO A 7 15.808 11.456 16.567 1.00 0.00 C ATOM 72 C PRO A 7 16.371 10.862 15.323 1.00 0.00 C ATOM 73 O PRO A 7 16.843 9.728 15.323 1.00 0.00 O ATOM 74 CB PRO A 7 15.386 10.385 17.571 1.00 0.00 C ATOM 75 CG PRO A 7 13.914 10.135 17.212 1.00 0.00 C ATOM 76 CD PRO A 7 13.446 11.563 16.887 1.00 0.00 C ATOM 0 HA PRO A 7 16.626 12.081 16.925 1.00 0.00 H new ATOM 0 HB2 PRO A 7 15.985 9.480 17.471 1.00 0.00 H new ATOM 0 HB3 PRO A 7 15.498 10.729 18.599 1.00 0.00 H new ATOM 0 HG2 PRO A 7 13.805 9.462 16.362 1.00 0.00 H new ATOM 0 HG3 PRO A 7 13.356 9.696 18.039 1.00 0.00 H new ATOM 0 HD2 PRO A 7 12.640 11.556 16.153 1.00 0.00 H new ATOM 0 HD3 PRO A 7 13.063 12.064 17.776 1.00 0.00 H new ATOM 84 N ALA A 8 16.379 11.637 14.224 1.00 0.00 N ATOM 85 CA ALA A 8 17.018 11.386 12.969 1.00 0.00 C ATOM 86 C ALA A 8 18.007 12.435 12.591 1.00 0.00 C ATOM 87 O ALA A 8 19.083 12.100 12.098 1.00 0.00 O ATOM 88 CB ALA A 8 15.982 11.097 11.868 1.00 0.00 C ATOM 0 H ALA A 8 15.887 12.530 14.216 1.00 0.00 H new ATOM 0 HA ALA A 8 17.615 10.482 13.089 1.00 0.00 H new ATOM 0 HB1 ALA A 8 16.496 10.910 10.925 1.00 0.00 H new ATOM 0 HB2 ALA A 8 15.395 10.220 12.142 1.00 0.00 H new ATOM 0 HB3 ALA A 8 15.320 11.956 11.756 1.00 0.00 H new ATOM 94 N CYS A 9 17.750 13.735 12.817 1.00 0.00 N ATOM 95 CA CYS A 9 18.689 14.776 12.536 1.00 0.00 C ATOM 96 C CYS A 9 19.626 14.940 13.683 1.00 0.00 C ATOM 97 O CYS A 9 20.821 15.166 13.499 1.00 0.00 O ATOM 98 CB CYS A 9 18.061 16.121 12.131 1.00 0.00 C ATOM 99 SG CYS A 9 19.225 17.496 11.900 1.00 0.00 S ATOM 0 H CYS A 9 16.868 14.071 13.204 1.00 0.00 H new ATOM 0 HA CYS A 9 19.238 14.454 11.651 1.00 0.00 H new ATOM 0 HB2 CYS A 9 17.508 15.978 11.203 1.00 0.00 H new ATOM 0 HB3 CYS A 9 17.336 16.407 12.893 1.00 0.00 H new ATOM 104 N ARG A 10 19.138 14.794 14.928 1.00 0.00 N ATOM 105 CA ARG A 10 19.869 15.051 16.130 1.00 0.00 C ATOM 106 C ARG A 10 21.059 14.162 16.247 1.00 0.00 C ATOM 107 O ARG A 10 22.199 14.617 16.315 1.00 0.00 O ATOM 108 CB ARG A 10 19.054 14.753 17.399 1.00 0.00 C ATOM 109 CG ARG A 10 19.641 15.411 18.648 1.00 0.00 C ATOM 110 CD ARG A 10 18.921 14.979 19.928 1.00 0.00 C ATOM 111 NE ARG A 10 19.841 15.214 21.075 1.00 0.00 N ATOM 112 CZ ARG A 10 20.234 14.233 21.940 1.00 0.00 C ATOM 113 NH1 ARG A 10 20.086 12.904 21.663 1.00 0.00 N ATOM 114 NH2 ARG A 10 20.805 14.619 23.117 1.00 0.00 N ATOM 0 H ARG A 10 18.184 14.480 15.105 1.00 0.00 H new ATOM 0 HA ARG A 10 20.133 16.106 16.061 1.00 0.00 H new ATOM 0 HB2 ARG A 10 18.030 15.100 17.258 1.00 0.00 H new ATOM 0 HB3 ARG A 10 19.007 13.675 17.550 1.00 0.00 H new ATOM 0 HG2 ARG A 10 20.698 15.158 18.726 1.00 0.00 H new ATOM 0 HG3 ARG A 10 19.579 16.495 18.548 1.00 0.00 H new ATOM 0 HD2 ARG A 10 17.999 15.546 20.057 1.00 0.00 H new ATOM 0 HD3 ARG A 10 18.643 13.927 19.872 1.00 0.00 H new ATOM 0 HE ARG A 10 20.197 16.158 21.223 1.00 0.00 H new ATOM 0 HH11 ARG A 10 19.668 12.611 20.780 1.00 0.00 H new ATOM 0 HH12 ARG A 10 20.394 12.205 22.339 1.00 0.00 H new ATOM 0 HH21 ARG A 10 20.925 15.610 23.325 1.00 0.00 H new ATOM 0 HH22 ARG A 10 21.112 13.916 23.790 1.00 0.00 H new ATOM 128 N THR A 11 20.817 12.839 16.222 1.00 0.00 N ATOM 129 CA THR A 11 21.672 11.743 16.563 1.00 0.00 C ATOM 130 C THR A 11 22.994 11.718 15.875 1.00 0.00 C ATOM 131 O THR A 11 23.959 11.117 16.345 1.00 0.00 O ATOM 132 CB THR A 11 20.949 10.460 16.281 1.00 0.00 C ATOM 133 OG1 THR A 11 19.571 10.588 16.602 1.00 0.00 O ATOM 134 CG2 THR A 11 21.476 9.338 17.193 1.00 0.00 C ATOM 0 H THR A 11 19.903 12.499 15.924 1.00 0.00 H new ATOM 0 HA THR A 11 21.902 11.870 17.621 1.00 0.00 H new ATOM 0 HB THR A 11 21.101 10.233 15.226 1.00 0.00 H new ATOM 0 HG1 THR A 11 19.031 10.175 15.896 1.00 0.00 H new ATOM 0 HG21 THR A 11 20.942 8.413 16.977 1.00 0.00 H new ATOM 0 HG22 THR A 11 22.541 9.193 17.013 1.00 0.00 H new ATOM 0 HG23 THR A 11 21.319 9.613 18.236 1.00 0.00 H new ATOM 142 N ASN A 12 23.096 12.418 14.732 1.00 0.00 N ATOM 143 CA ASN A 12 24.219 12.352 13.851 1.00 0.00 C ATOM 144 C ASN A 12 25.049 13.586 13.940 1.00 0.00 C ATOM 145 O ASN A 12 26.157 13.624 13.403 1.00 0.00 O ATOM 146 CB ASN A 12 23.825 12.120 12.383 1.00 0.00 C ATOM 147 CG ASN A 12 23.414 10.664 12.216 1.00 0.00 C ATOM 148 OD1 ASN A 12 22.687 10.077 13.015 1.00 0.00 O ATOM 149 ND2 ASN A 12 23.933 10.012 11.142 1.00 0.00 N ATOM 0 H ASN A 12 22.368 13.055 14.409 1.00 0.00 H new ATOM 0 HA ASN A 12 24.797 11.490 14.183 1.00 0.00 H new ATOM 0 HB2 ASN A 12 23.004 12.780 12.103 1.00 0.00 H new ATOM 0 HB3 ASN A 12 24.661 12.355 11.725 1.00 0.00 H new ATOM 0 HD21 ASN A 12 23.720 9.026 10.993 1.00 0.00 H new ATOM 0 HD22 ASN A 12 24.535 10.509 10.486 1.00 0.00 H new ATOM 156 N HIS A 13 24.580 14.655 14.609 1.00 0.00 N ATOM 157 CA HIS A 13 25.344 15.856 14.739 1.00 0.00 C ATOM 158 C HIS A 13 24.942 16.552 15.995 1.00 0.00 C ATOM 159 O HIS A 13 24.645 17.743 15.940 1.00 0.00 O ATOM 160 CB HIS A 13 25.201 16.624 13.416 1.00 0.00 C ATOM 161 CG HIS A 13 24.035 17.563 13.307 1.00 0.00 C ATOM 162 ND1 HIS A 13 24.194 18.913 13.484 1.00 0.00 N ATOM 163 CD2 HIS A 13 22.711 17.334 13.106 1.00 0.00 C ATOM 164 CE1 HIS A 13 23.000 19.476 13.453 1.00 0.00 C ATOM 165 NE2 HIS A 13 22.091 18.553 13.202 1.00 0.00 N ATOM 0 H HIS A 13 23.667 14.687 15.062 1.00 0.00 H new ATOM 0 HA HIS A 13 26.416 15.705 14.870 1.00 0.00 H new ATOM 0 HB2 HIS A 13 26.115 17.195 13.253 1.00 0.00 H new ATOM 0 HB3 HIS A 13 25.130 15.898 12.606 1.00 0.00 H new ATOM 0 HD2 HIS A 13 22.241 16.382 12.910 1.00 0.00 H new ATOM 0 HE1 HIS A 13 22.799 20.526 13.608 1.00 0.00 H new ATOM 0 HE2 HIS A 13 21.090 18.719 13.097 1.00 0.00 H new ATOM 174 N PRO A 14 24.853 15.978 17.158 1.00 0.00 N ATOM 175 CA PRO A 14 23.903 16.462 18.117 1.00 0.00 C ATOM 176 C PRO A 14 24.311 17.703 18.832 1.00 0.00 C ATOM 177 O PRO A 14 23.480 18.317 19.500 1.00 0.00 O ATOM 178 CB PRO A 14 23.744 15.328 19.128 1.00 0.00 C ATOM 179 CG PRO A 14 25.088 14.587 19.058 1.00 0.00 C ATOM 180 CD PRO A 14 25.405 14.693 17.559 1.00 0.00 C ATOM 0 HA PRO A 14 22.985 16.734 17.595 1.00 0.00 H new ATOM 0 HB2 PRO A 14 23.549 15.709 20.130 1.00 0.00 H new ATOM 0 HB3 PRO A 14 22.912 14.674 18.868 1.00 0.00 H new ATOM 0 HG2 PRO A 14 25.852 15.060 19.675 1.00 0.00 H new ATOM 0 HG3 PRO A 14 25.006 13.552 19.390 1.00 0.00 H new ATOM 0 HD2 PRO A 14 26.479 14.648 17.377 1.00 0.00 H new ATOM 0 HD3 PRO A 14 24.952 13.875 16.999 1.00 0.00 H new ATOM 188 N GLU A 15 25.576 18.146 18.713 1.00 0.00 N ATOM 189 CA GLU A 15 26.133 19.212 19.489 1.00 0.00 C ATOM 190 C GLU A 15 25.766 20.553 18.957 1.00 0.00 C ATOM 191 O GLU A 15 25.980 21.599 19.567 1.00 0.00 O ATOM 192 CB GLU A 15 27.657 19.065 19.637 1.00 0.00 C ATOM 193 CG GLU A 15 28.259 19.987 20.700 1.00 0.00 C ATOM 194 CD GLU A 15 29.750 19.722 20.864 1.00 0.00 C ATOM 195 OE1 GLU A 15 30.504 19.950 19.881 1.00 0.00 O ATOM 196 OE2 GLU A 15 30.178 19.296 21.970 1.00 0.00 O ATOM 0 H GLU A 15 26.238 17.745 18.049 1.00 0.00 H new ATOM 0 HA GLU A 15 25.693 19.137 20.484 1.00 0.00 H new ATOM 0 HB2 GLU A 15 27.891 18.031 19.889 1.00 0.00 H new ATOM 0 HB3 GLU A 15 28.129 19.274 18.677 1.00 0.00 H new ATOM 0 HG2 GLU A 15 28.099 21.028 20.418 1.00 0.00 H new ATOM 0 HG3 GLU A 15 27.751 19.833 21.652 1.00 0.00 H new ATOM 203 N VAL A 16 25.112 20.592 17.782 1.00 0.00 N ATOM 204 CA VAL A 16 24.596 21.781 17.176 1.00 0.00 C ATOM 205 C VAL A 16 23.231 22.079 17.697 1.00 0.00 C ATOM 206 O VAL A 16 22.565 23.036 17.308 1.00 0.00 O ATOM 207 CB VAL A 16 24.654 21.649 15.682 1.00 0.00 C ATOM 208 CG1 VAL A 16 24.371 22.979 14.962 1.00 0.00 C ATOM 209 CG2 VAL A 16 26.070 21.191 15.293 1.00 0.00 C ATOM 0 H VAL A 16 24.935 19.754 17.228 1.00 0.00 H new ATOM 0 HA VAL A 16 25.212 22.640 17.442 1.00 0.00 H new ATOM 0 HB VAL A 16 23.890 20.932 15.381 1.00 0.00 H new ATOM 0 HG11 VAL A 16 24.425 22.828 13.884 1.00 0.00 H new ATOM 0 HG12 VAL A 16 23.375 23.333 15.229 1.00 0.00 H new ATOM 0 HG13 VAL A 16 25.112 23.720 15.262 1.00 0.00 H new ATOM 0 HG21 VAL A 16 26.135 21.088 14.210 1.00 0.00 H new ATOM 0 HG22 VAL A 16 26.797 21.929 15.632 1.00 0.00 H new ATOM 0 HG23 VAL A 16 26.283 20.230 15.762 1.00 0.00 H new ATOM 219 N CYS A 17 22.749 21.279 18.664 1.00 0.00 N ATOM 220 CA CYS A 17 21.541 21.560 19.376 1.00 0.00 C ATOM 221 C CYS A 17 21.555 21.265 20.836 1.00 0.00 C ATOM 222 O CYS A 17 21.021 22.082 21.584 1.00 0.00 O ATOM 223 CB CYS A 17 20.352 20.873 18.686 1.00 0.00 C ATOM 224 SG CYS A 17 20.363 19.057 18.719 1.00 0.00 S ATOM 0 H CYS A 17 23.209 20.417 18.958 1.00 0.00 H new ATOM 0 HA CYS A 17 21.437 22.644 19.333 1.00 0.00 H new ATOM 0 HB2 CYS A 17 19.432 21.221 19.156 1.00 0.00 H new ATOM 0 HB3 CYS A 17 20.321 21.199 17.646 1.00 0.00 H new ATOM 229 N ASP A 18 22.128 20.160 21.346 1.00 0.00 N ATOM 230 CA ASP A 18 22.306 19.901 22.742 1.00 0.00 C ATOM 231 C ASP A 18 22.950 21.038 23.523 1.00 0.00 C ATOM 232 O ASP A 18 22.394 21.436 24.580 1.00 0.00 O ATOM 233 CB ASP A 18 23.184 18.679 23.059 1.00 0.00 C ATOM 234 CG ASP A 18 22.479 17.360 22.780 1.00 0.00 C ATOM 235 OD1 ASP A 18 21.224 17.300 22.695 1.00 0.00 O ATOM 236 OD2 ASP A 18 23.190 16.320 22.738 1.00 0.00 O ATOM 237 OXT ASP A 18 24.024 21.566 23.125 1.00 0.00 O ATOM 0 H ASP A 18 22.485 19.409 20.755 1.00 0.00 H new ATOM 0 HA ASP A 18 21.272 19.743 23.047 1.00 0.00 H new ATOM 0 HB2 ASP A 18 24.098 18.730 22.467 1.00 0.00 H new ATOM 0 HB3 ASP A 18 23.481 18.713 24.107 1.00 0.00 H new TER 242 ASP A 18