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+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc= -0.0207 K(o=-0.021,f=-1.6!) USER MOD Single : A 11 THR OG1 : rot 135:sc= 0.346 USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 HIS :FLIP no HE2:sc= -0.625 F(o=-2.4,f=-0.63) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 18.642 24.464 18.093 1.00 0.00 N ATOM 2 CA GLU A 1 17.541 25.190 17.420 1.00 0.00 C ATOM 3 C GLU A 1 16.502 24.293 16.840 1.00 0.00 C ATOM 4 O GLU A 1 15.376 24.249 17.336 1.00 0.00 O ATOM 5 CB GLU A 1 18.131 26.123 16.350 1.00 0.00 C ATOM 6 CG GLU A 1 17.173 27.219 15.881 1.00 0.00 C ATOM 7 CD GLU A 1 16.979 28.285 16.950 1.00 0.00 C ATOM 8 OE1 GLU A 1 16.262 28.051 17.957 1.00 0.00 O ATOM 9 OE2 GLU A 1 17.590 29.378 16.812 1.00 0.00 O ATOM 0 H1 GLU A 1 19.328 25.148 18.473 1.00 0.00 H new ATOM 0 H2 GLU A 1 18.256 23.892 18.871 1.00 0.00 H new ATOM 0 H3 GLU A 1 19.117 23.841 17.408 1.00 0.00 H new ATOM 0 HA GLU A 1 17.023 25.775 18.180 1.00 0.00 H new ATOM 0 HB2 GLU A 1 19.033 26.589 16.747 1.00 0.00 H new ATOM 0 HB3 GLU A 1 18.433 25.526 15.489 1.00 0.00 H new ATOM 0 HG2 GLU A 1 17.562 27.679 14.973 1.00 0.00 H new ATOM 0 HG3 GLU A 1 16.209 26.777 15.627 1.00 0.00 H new ATOM 18 N GLY A 2 16.815 23.551 15.763 1.00 0.00 N ATOM 19 CA GLY A 2 15.845 22.764 15.067 1.00 0.00 C ATOM 20 C GLY A 2 16.155 21.308 15.041 1.00 0.00 C ATOM 21 O GLY A 2 15.396 20.574 14.409 1.00 0.00 O ATOM 0 H GLY A 2 17.754 23.496 15.370 1.00 0.00 H new ATOM 0 HA2 GLY A 2 14.871 22.910 15.534 1.00 0.00 H new ATOM 0 HA3 GLY A 2 15.765 23.127 14.042 1.00 0.00 H new ATOM 25 N CYS A 3 17.239 20.786 15.644 1.00 0.00 N ATOM 26 CA CYS A 3 17.537 19.406 15.418 1.00 0.00 C ATOM 27 C CYS A 3 17.567 18.579 16.657 1.00 0.00 C ATOM 28 O CYS A 3 17.745 17.364 16.584 1.00 0.00 O ATOM 29 CB CYS A 3 18.824 19.097 14.636 1.00 0.00 C ATOM 30 SG CYS A 3 18.518 19.361 12.867 1.00 0.00 S ATOM 0 H CYS A 3 17.880 21.289 16.258 1.00 0.00 H new ATOM 0 HA CYS A 3 16.689 19.133 14.790 1.00 0.00 H new ATOM 0 HB2 CYS A 3 19.636 19.739 14.978 1.00 0.00 H new ATOM 0 HB3 CYS A 3 19.135 18.068 14.815 1.00 0.00 H new ATOM 35 N CYS A 4 17.351 19.157 17.851 1.00 0.00 N ATOM 36 CA CYS A 4 17.311 18.410 19.071 1.00 0.00 C ATOM 37 C CYS A 4 15.890 18.151 19.434 1.00 0.00 C ATOM 38 O CYS A 4 15.370 18.624 20.444 1.00 0.00 O ATOM 39 CB CYS A 4 18.089 19.030 20.243 1.00 0.00 C ATOM 40 SG CYS A 4 19.850 18.586 20.235 1.00 0.00 S ATOM 0 H CYS A 4 17.202 20.159 17.973 1.00 0.00 H new ATOM 0 HA CYS A 4 17.835 17.473 18.880 1.00 0.00 H new ATOM 0 HB2 CYS A 4 17.993 20.115 20.203 1.00 0.00 H new ATOM 0 HB3 CYS A 4 17.642 18.705 21.182 1.00 0.00 H new ATOM 45 N SER A 5 15.207 17.358 18.591 1.00 0.00 N ATOM 46 CA SER A 5 13.815 17.060 18.732 1.00 0.00 C ATOM 47 C SER A 5 13.459 15.839 17.955 1.00 0.00 C ATOM 48 O SER A 5 12.930 14.898 18.546 1.00 0.00 O ATOM 49 CB SER A 5 12.909 18.287 18.538 1.00 0.00 C ATOM 50 OG SER A 5 11.614 17.990 18.038 1.00 0.00 O ATOM 0 H SER A 5 15.638 16.908 17.783 1.00 0.00 H new ATOM 0 HA SER A 5 13.613 16.799 19.771 1.00 0.00 H new ATOM 0 HB2 SER A 5 12.806 18.802 19.493 1.00 0.00 H new ATOM 0 HB3 SER A 5 13.399 18.980 17.854 1.00 0.00 H new ATOM 0 HG SER A 5 11.101 18.820 17.945 1.00 0.00 H new ATOM 56 N ASN A 6 13.729 15.738 16.642 1.00 0.00 N ATOM 57 CA ASN A 6 13.507 14.545 15.885 1.00 0.00 C ATOM 58 C ASN A 6 14.653 13.622 16.117 1.00 0.00 C ATOM 59 O ASN A 6 15.751 14.083 15.805 1.00 0.00 O ATOM 60 CB ASN A 6 13.447 14.781 14.366 1.00 0.00 C ATOM 61 CG ASN A 6 12.187 15.569 14.042 1.00 0.00 C ATOM 62 OD1 ASN A 6 11.255 15.684 14.837 1.00 0.00 O ATOM 63 ND2 ASN A 6 12.128 16.121 12.801 1.00 0.00 N ATOM 0 H ASN A 6 14.112 16.506 16.091 1.00 0.00 H new ATOM 0 HA ASN A 6 12.547 14.146 16.213 1.00 0.00 H new ATOM 0 HB2 ASN A 6 14.330 15.327 14.034 1.00 0.00 H new ATOM 0 HB3 ASN A 6 13.443 13.829 13.836 1.00 0.00 H new ATOM 0 HD21 ASN A 6 11.300 16.642 12.514 1.00 0.00 H new ATOM 0 HD22 ASN A 6 12.912 16.014 12.157 1.00 0.00 H new ATOM 70 N PRO A 7 14.613 12.410 16.586 1.00 0.00 N ATOM 71 CA PRO A 7 15.803 11.629 16.759 1.00 0.00 C ATOM 72 C PRO A 7 16.359 11.035 15.511 1.00 0.00 C ATOM 73 O PRO A 7 16.822 9.896 15.509 1.00 0.00 O ATOM 74 CB PRO A 7 15.428 10.573 17.796 1.00 0.00 C ATOM 75 CG PRO A 7 13.915 10.389 17.597 1.00 0.00 C ATOM 76 CD PRO A 7 13.485 11.833 17.300 1.00 0.00 C ATOM 0 HA PRO A 7 16.624 12.267 17.085 1.00 0.00 H new ATOM 0 HB2 PRO A 7 15.970 9.641 17.633 1.00 0.00 H new ATOM 0 HB3 PRO A 7 15.662 10.904 18.808 1.00 0.00 H new ATOM 0 HG2 PRO A 7 13.686 9.712 16.774 1.00 0.00 H new ATOM 0 HG3 PRO A 7 13.427 9.987 18.485 1.00 0.00 H new ATOM 0 HD2 PRO A 7 12.577 11.861 16.697 1.00 0.00 H new ATOM 0 HD3 PRO A 7 13.274 12.381 18.218 1.00 0.00 H new ATOM 84 N ALA A 8 16.370 11.811 14.412 1.00 0.00 N ATOM 85 CA ALA A 8 17.069 11.570 13.188 1.00 0.00 C ATOM 86 C ALA A 8 18.027 12.661 12.853 1.00 0.00 C ATOM 87 O ALA A 8 19.164 12.365 12.489 1.00 0.00 O ATOM 88 CB ALA A 8 16.117 11.198 12.040 1.00 0.00 C ATOM 0 H ALA A 8 15.843 12.683 14.379 1.00 0.00 H new ATOM 0 HA ALA A 8 17.691 10.689 13.343 1.00 0.00 H new ATOM 0 HB1 ALA A 8 16.693 11.024 11.131 1.00 0.00 H new ATOM 0 HB2 ALA A 8 15.569 10.293 12.301 1.00 0.00 H new ATOM 0 HB3 ALA A 8 15.413 12.013 11.873 1.00 0.00 H new ATOM 94 N CYS A 9 17.691 13.958 12.979 1.00 0.00 N ATOM 95 CA CYS A 9 18.613 15.014 12.699 1.00 0.00 C ATOM 96 C CYS A 9 19.630 15.121 13.782 1.00 0.00 C ATOM 97 O CYS A 9 20.799 15.407 13.528 1.00 0.00 O ATOM 98 CB CYS A 9 18.003 16.394 12.400 1.00 0.00 C ATOM 99 SG CYS A 9 19.220 17.675 11.982 1.00 0.00 S ATOM 0 H CYS A 9 16.770 14.277 13.278 1.00 0.00 H new ATOM 0 HA CYS A 9 19.076 14.717 11.758 1.00 0.00 H new ATOM 0 HB2 CYS A 9 17.299 16.295 11.574 1.00 0.00 H new ATOM 0 HB3 CYS A 9 17.432 16.722 13.269 1.00 0.00 H new ATOM 104 N ARG A 10 19.242 14.850 15.041 1.00 0.00 N ATOM 105 CA ARG A 10 20.096 14.906 16.186 1.00 0.00 C ATOM 106 C ARG A 10 21.214 13.926 16.080 1.00 0.00 C ATOM 107 O ARG A 10 22.386 14.275 16.214 1.00 0.00 O ATOM 108 CB ARG A 10 19.399 14.547 17.508 1.00 0.00 C ATOM 109 CG ARG A 10 20.120 15.182 18.700 1.00 0.00 C ATOM 110 CD ARG A 10 19.889 14.480 20.040 1.00 0.00 C ATOM 111 NE ARG A 10 20.748 15.170 21.044 1.00 0.00 N ATOM 112 CZ ARG A 10 21.137 14.592 22.216 1.00 0.00 C ATOM 113 NH1 ARG A 10 20.612 13.422 22.683 1.00 0.00 N ATOM 114 NH2 ARG A 10 22.085 15.191 22.995 1.00 0.00 N ATOM 0 H ARG A 10 18.286 14.579 15.271 1.00 0.00 H new ATOM 0 HA ARG A 10 20.431 15.943 16.199 1.00 0.00 H new ATOM 0 HB2 ARG A 10 18.364 14.888 17.481 1.00 0.00 H new ATOM 0 HB3 ARG A 10 19.375 13.464 17.628 1.00 0.00 H new ATOM 0 HG2 ARG A 10 21.190 15.196 18.493 1.00 0.00 H new ATOM 0 HG3 ARG A 10 19.799 16.220 18.790 1.00 0.00 H new ATOM 0 HD2 ARG A 10 18.839 14.534 20.328 1.00 0.00 H new ATOM 0 HD3 ARG A 10 20.147 13.423 19.972 1.00 0.00 H new ATOM 0 HE ARG A 10 21.060 16.120 20.845 1.00 0.00 H new ATOM 0 HH11 ARG A 10 19.892 12.937 22.148 1.00 0.00 H new ATOM 0 HH12 ARG A 10 20.940 13.033 23.567 1.00 0.00 H new ATOM 0 HH21 ARG A 10 22.504 16.073 22.701 1.00 0.00 H new ATOM 0 HH22 ARG A 10 22.374 14.756 23.871 1.00 0.00 H new ATOM 128 N THR A 11 20.870 12.651 15.828 1.00 0.00 N ATOM 129 CA THR A 11 21.648 11.472 16.056 1.00 0.00 C ATOM 130 C THR A 11 22.704 11.236 15.033 1.00 0.00 C ATOM 131 O THR A 11 23.246 10.145 14.867 1.00 0.00 O ATOM 132 CB THR A 11 20.755 10.274 16.190 1.00 0.00 C ATOM 133 OG1 THR A 11 19.476 10.656 16.672 1.00 0.00 O ATOM 134 CG2 THR A 11 21.324 9.317 17.251 1.00 0.00 C ATOM 0 H THR A 11 19.960 12.426 15.426 1.00 0.00 H new ATOM 0 HA THR A 11 22.180 11.637 16.993 1.00 0.00 H new ATOM 0 HB THR A 11 20.688 9.808 15.207 1.00 0.00 H new ATOM 0 HG1 THR A 11 18.781 10.204 16.150 1.00 0.00 H new ATOM 0 HG21 THR A 11 20.672 8.449 17.345 1.00 0.00 H new ATOM 0 HG22 THR A 11 22.320 8.992 16.951 1.00 0.00 H new ATOM 0 HG23 THR A 11 21.384 9.831 18.210 1.00 0.00 H new ATOM 142 N ASN A 12 23.078 12.305 14.307 1.00 0.00 N ATOM 143 CA ASN A 12 24.223 12.359 13.452 1.00 0.00 C ATOM 144 C ASN A 12 25.177 13.445 13.807 1.00 0.00 C ATOM 145 O ASN A 12 26.262 13.480 13.225 1.00 0.00 O ATOM 146 CB ASN A 12 23.833 12.510 11.972 1.00 0.00 C ATOM 147 CG ASN A 12 23.598 11.126 11.384 1.00 0.00 C ATOM 148 OD1 ASN A 12 22.476 10.672 11.171 1.00 0.00 O ATOM 149 ND2 ASN A 12 24.724 10.414 11.111 1.00 0.00 N ATOM 0 H ASN A 12 22.552 13.179 14.318 1.00 0.00 H new ATOM 0 HA ASN A 12 24.723 11.403 13.604 1.00 0.00 H new ATOM 0 HB2 ASN A 12 22.933 13.118 11.879 1.00 0.00 H new ATOM 0 HB3 ASN A 12 24.623 13.024 11.424 1.00 0.00 H new ATOM 0 HD21 ASN A 12 24.651 9.475 10.718 1.00 0.00 H new ATOM 0 HD22 ASN A 12 25.641 10.819 11.299 1.00 0.00 H new ATOM 156 N HIS A 13 24.861 14.370 14.731 1.00 0.00 N ATOM 157 CA HIS A 13 25.632 15.563 14.897 1.00 0.00 C ATOM 158 C HIS A 13 25.265 16.273 16.154 1.00 0.00 C ATOM 159 O HIS A 13 25.137 17.497 16.121 1.00 0.00 O ATOM 160 CB HIS A 13 25.424 16.423 13.639 1.00 0.00 C ATOM 161 CG HIS A 13 24.250 17.356 13.651 1.00 0.00 C ATOM 162 ND1 HIS A 13 22.969 17.258 14.098 1.00 0.00 N flip ATOM 163 CD2 HIS A 13 24.512 18.688 13.463 1.00 0.00 C flip ATOM 164 CE1 HIS A 13 22.490 18.538 14.192 1.00 0.00 C flip ATOM 165 NE2 HIS A 13 23.443 19.374 13.823 1.00 0.00 N flip ATOM 0 H HIS A 13 24.067 14.291 15.366 1.00 0.00 H new ATOM 0 HA HIS A 13 26.692 15.331 15.001 1.00 0.00 H new ATOM 0 HB2 HIS A 13 26.326 17.013 13.476 1.00 0.00 H new ATOM 0 HB3 HIS A 13 25.320 15.756 12.783 1.00 0.00 H new ATOM 0 HD1 HIS A 13 22.464 16.400 14.320 1.00 0.00 H new ATOM 0 HD2 HIS A 13 25.434 19.105 13.085 1.00 0.00 H new ATOM 0 HE1 HIS A 13 21.498 18.817 14.514 1.00 0.00 H new ATOM 174 N PRO A 14 25.055 15.694 17.298 1.00 0.00 N ATOM 175 CA PRO A 14 24.086 16.220 18.215 1.00 0.00 C ATOM 176 C PRO A 14 24.494 17.456 18.940 1.00 0.00 C ATOM 177 O PRO A 14 23.637 18.100 19.544 1.00 0.00 O ATOM 178 CB PRO A 14 23.892 15.095 19.229 1.00 0.00 C ATOM 179 CG PRO A 14 25.267 14.409 19.248 1.00 0.00 C ATOM 180 CD PRO A 14 25.586 14.416 17.744 1.00 0.00 C ATOM 0 HA PRO A 14 23.195 16.517 17.661 1.00 0.00 H new ATOM 0 HB2 PRO A 14 23.619 15.480 20.212 1.00 0.00 H new ATOM 0 HB3 PRO A 14 23.102 14.408 18.924 1.00 0.00 H new ATOM 0 HG2 PRO A 14 26.001 14.963 19.833 1.00 0.00 H new ATOM 0 HG3 PRO A 14 25.225 13.401 19.661 1.00 0.00 H new ATOM 0 HD2 PRO A 14 26.657 14.339 17.559 1.00 0.00 H new ATOM 0 HD3 PRO A 14 25.112 13.581 17.228 1.00 0.00 H new ATOM 188 N GLU A 15 25.784 17.834 18.930 1.00 0.00 N ATOM 189 CA GLU A 15 26.348 18.857 19.754 1.00 0.00 C ATOM 190 C GLU A 15 25.899 20.226 19.371 1.00 0.00 C ATOM 191 O GLU A 15 25.864 21.136 20.196 1.00 0.00 O ATOM 192 CB GLU A 15 27.875 18.733 19.894 1.00 0.00 C ATOM 193 CG GLU A 15 28.483 19.769 20.844 1.00 0.00 C ATOM 194 CD GLU A 15 29.973 19.567 21.076 1.00 0.00 C ATOM 195 OE1 GLU A 15 30.336 18.612 21.815 1.00 0.00 O ATOM 196 OE2 GLU A 15 30.786 20.384 20.566 1.00 0.00 O ATOM 0 H GLU A 15 26.471 17.402 18.313 1.00 0.00 H new ATOM 0 HA GLU A 15 25.948 18.692 20.754 1.00 0.00 H new ATOM 0 HB2 GLU A 15 28.120 17.733 20.253 1.00 0.00 H new ATOM 0 HB3 GLU A 15 28.333 18.839 18.911 1.00 0.00 H new ATOM 0 HG2 GLU A 15 28.317 20.767 20.438 1.00 0.00 H new ATOM 0 HG3 GLU A 15 27.963 19.724 21.801 1.00 0.00 H new ATOM 203 N VAL A 16 25.448 20.434 18.123 1.00 0.00 N ATOM 204 CA VAL A 16 25.036 21.714 17.634 1.00 0.00 C ATOM 205 C VAL A 16 23.787 22.213 18.276 1.00 0.00 C ATOM 206 O VAL A 16 23.639 23.413 18.509 1.00 0.00 O ATOM 207 CB VAL A 16 24.903 21.673 16.141 1.00 0.00 C ATOM 208 CG1 VAL A 16 24.662 23.082 15.571 1.00 0.00 C ATOM 209 CG2 VAL A 16 26.194 21.107 15.525 1.00 0.00 C ATOM 0 H VAL A 16 25.367 19.689 17.431 1.00 0.00 H new ATOM 0 HA VAL A 16 25.813 22.428 17.906 1.00 0.00 H new ATOM 0 HB VAL A 16 24.052 21.039 15.893 1.00 0.00 H new ATOM 0 HG11 VAL A 16 24.569 23.025 14.486 1.00 0.00 H new ATOM 0 HG12 VAL A 16 23.745 23.493 15.993 1.00 0.00 H new ATOM 0 HG13 VAL A 16 25.501 23.728 15.830 1.00 0.00 H new ATOM 0 HG21 VAL A 16 26.097 21.077 14.440 1.00 0.00 H new ATOM 0 HG22 VAL A 16 27.036 21.743 15.797 1.00 0.00 H new ATOM 0 HG23 VAL A 16 26.365 20.099 15.902 1.00 0.00 H new ATOM 219 N CYS A 17 22.830 21.331 18.611 1.00 0.00 N ATOM 220 CA CYS A 17 21.526 21.704 19.065 1.00 0.00 C ATOM 221 C CYS A 17 21.283 21.587 20.530 1.00 0.00 C ATOM 222 O CYS A 17 20.299 22.153 21.003 1.00 0.00 O ATOM 223 CB CYS A 17 20.479 20.879 18.297 1.00 0.00 C ATOM 224 SG CYS A 17 20.625 19.073 18.425 1.00 0.00 S ATOM 0 H CYS A 17 22.968 20.321 18.564 1.00 0.00 H new ATOM 0 HA CYS A 17 21.443 22.772 18.862 1.00 0.00 H new ATOM 0 HB2 CYS A 17 19.489 21.168 18.651 1.00 0.00 H new ATOM 0 HB3 CYS A 17 20.534 21.153 17.243 1.00 0.00 H new ATOM 229 N ASP A 18 22.115 20.885 21.320 1.00 0.00 N ATOM 230 CA ASP A 18 22.012 20.956 22.744 1.00 0.00 C ATOM 231 C ASP A 18 23.415 20.801 23.311 1.00 0.00 C ATOM 232 O ASP A 18 23.931 21.757 23.947 1.00 0.00 O ATOM 233 CB ASP A 18 21.110 19.834 23.286 1.00 0.00 C ATOM 234 CG ASP A 18 20.494 20.192 24.630 1.00 0.00 C ATOM 235 OD1 ASP A 18 19.415 20.844 24.638 1.00 0.00 O ATOM 236 OD2 ASP A 18 21.009 19.737 25.687 1.00 0.00 O ATOM 237 OXT ASP A 18 24.051 19.726 23.147 1.00 0.00 O ATOM 0 H ASP A 18 22.854 20.272 20.976 1.00 0.00 H new ATOM 0 HA ASP A 18 21.571 21.909 23.037 1.00 0.00 H new ATOM 0 HB2 ASP A 18 20.316 19.629 22.567 1.00 0.00 H new ATOM 0 HB3 ASP A 18 21.693 18.918 23.387 1.00 0.00 H new TER 242 ASP A 18