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 X(o=0,f=0) USER MOD Single : A 11 THR OG1 : rot -39:sc= 0.1 USER MOD Single : A 12 ASN : amide:sc= -0.0513 X(o=-0.051,f=-0.39) USER MOD Single : A 13 HIS : no HE2:sc= -2.38 X(o=-2.4,f=-2.3) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 16.170 25.373 17.025 1.00 0.00 N ATOM 2 CA GLU A 1 14.839 24.730 16.973 1.00 0.00 C ATOM 3 C GLU A 1 14.533 23.929 15.754 1.00 0.00 C ATOM 4 O GLU A 1 13.369 23.759 15.391 1.00 0.00 O ATOM 5 CB GLU A 1 13.778 25.799 17.286 1.00 0.00 C ATOM 6 CG GLU A 1 13.316 25.834 18.743 1.00 0.00 C ATOM 7 CD GLU A 1 12.742 24.499 19.198 1.00 0.00 C ATOM 8 OE1 GLU A 1 11.920 23.895 18.458 1.00 0.00 O ATOM 9 OE2 GLU A 1 13.169 24.005 20.274 1.00 0.00 O ATOM 0 H1 GLU A 1 16.266 25.900 17.916 1.00 0.00 H new ATOM 0 H2 GLU A 1 16.910 24.644 16.972 1.00 0.00 H new ATOM 0 H3 GLU A 1 16.271 26.028 16.223 1.00 0.00 H new ATOM 0 HA GLU A 1 14.833 23.951 17.735 1.00 0.00 H new ATOM 0 HB2 GLU A 1 14.179 26.778 17.023 1.00 0.00 H new ATOM 0 HB3 GLU A 1 12.911 25.628 16.648 1.00 0.00 H new ATOM 0 HG2 GLU A 1 14.157 26.103 19.382 1.00 0.00 H new ATOM 0 HG3 GLU A 1 12.562 26.612 18.864 1.00 0.00 H new ATOM 18 N GLY A 2 15.536 23.351 15.071 1.00 0.00 N ATOM 19 CA GLY A 2 15.267 22.397 14.039 1.00 0.00 C ATOM 20 C GLY A 2 15.917 21.083 14.306 1.00 0.00 C ATOM 21 O GLY A 2 15.542 20.132 13.621 1.00 0.00 O ATOM 0 H GLY A 2 16.525 23.541 15.230 1.00 0.00 H new ATOM 0 HA2 GLY A 2 14.190 22.256 13.948 1.00 0.00 H new ATOM 0 HA3 GLY A 2 15.619 22.788 13.084 1.00 0.00 H new ATOM 25 N CYS A 3 16.907 20.928 15.202 1.00 0.00 N ATOM 26 CA CYS A 3 17.568 19.663 15.277 1.00 0.00 C ATOM 27 C CYS A 3 17.517 19.010 16.616 1.00 0.00 C ATOM 28 O CYS A 3 17.697 17.796 16.705 1.00 0.00 O ATOM 29 CB CYS A 3 19.010 19.651 14.737 1.00 0.00 C ATOM 30 SG CYS A 3 18.951 19.737 12.924 1.00 0.00 S ATOM 0 H CYS A 3 17.239 21.643 15.849 1.00 0.00 H new ATOM 0 HA CYS A 3 16.965 19.061 14.598 1.00 0.00 H new ATOM 0 HB2 CYS A 3 19.571 20.495 15.138 1.00 0.00 H new ATOM 0 HB3 CYS A 3 19.526 18.745 15.056 1.00 0.00 H new ATOM 35 N CYS A 4 17.287 19.742 17.721 1.00 0.00 N ATOM 36 CA CYS A 4 17.452 19.221 19.042 1.00 0.00 C ATOM 37 C CYS A 4 16.210 18.564 19.542 1.00 0.00 C ATOM 38 O CYS A 4 15.739 18.842 20.643 1.00 0.00 O ATOM 39 CB CYS A 4 17.745 20.320 20.077 1.00 0.00 C ATOM 40 SG CYS A 4 19.138 21.467 19.880 1.00 0.00 S ATOM 0 H CYS A 4 16.981 20.715 17.696 1.00 0.00 H new ATOM 0 HA CYS A 4 18.282 18.521 18.950 1.00 0.00 H new ATOM 0 HB2 CYS A 4 16.844 20.928 20.156 1.00 0.00 H new ATOM 0 HB3 CYS A 4 17.879 19.822 21.037 1.00 0.00 H new ATOM 45 N SER A 5 15.618 17.619 18.789 1.00 0.00 N ATOM 46 CA SER A 5 14.313 17.141 19.130 1.00 0.00 C ATOM 47 C SER A 5 13.943 15.947 18.320 1.00 0.00 C ATOM 48 O SER A 5 13.653 14.891 18.880 1.00 0.00 O ATOM 49 CB SER A 5 13.189 18.189 19.039 1.00 0.00 C ATOM 50 OG SER A 5 13.130 18.848 17.784 1.00 0.00 O ATOM 0 H SER A 5 16.032 17.193 17.960 1.00 0.00 H new ATOM 0 HA SER A 5 14.396 16.874 20.184 1.00 0.00 H new ATOM 0 HB2 SER A 5 12.233 17.702 19.230 1.00 0.00 H new ATOM 0 HB3 SER A 5 13.331 18.932 19.824 1.00 0.00 H new ATOM 0 HG SER A 5 12.396 19.498 17.790 1.00 0.00 H new ATOM 56 N ASN A 6 13.984 16.034 16.979 1.00 0.00 N ATOM 57 CA ASN A 6 13.782 14.917 16.107 1.00 0.00 C ATOM 58 C ASN A 6 14.885 13.938 16.320 1.00 0.00 C ATOM 59 O ASN A 6 16.022 14.389 16.181 1.00 0.00 O ATOM 60 CB ASN A 6 13.785 15.259 14.609 1.00 0.00 C ATOM 61 CG ASN A 6 12.389 15.702 14.195 1.00 0.00 C ATOM 62 OD1 ASN A 6 11.574 14.882 13.776 1.00 0.00 O ATOM 63 ND2 ASN A 6 12.094 17.026 14.306 1.00 0.00 N ATOM 0 H ASN A 6 14.163 16.908 16.485 1.00 0.00 H new ATOM 0 HA ASN A 6 12.794 14.530 16.356 1.00 0.00 H new ATOM 0 HB2 ASN A 6 14.506 16.051 14.406 1.00 0.00 H new ATOM 0 HB3 ASN A 6 14.092 14.391 14.026 1.00 0.00 H new ATOM 0 HD21 ASN A 6 11.171 17.367 14.037 1.00 0.00 H new ATOM 0 HD22 ASN A 6 12.796 17.677 14.658 1.00 0.00 H new ATOM 70 N PRO A 7 14.766 12.674 16.598 1.00 0.00 N ATOM 71 CA PRO A 7 15.926 11.890 16.913 1.00 0.00 C ATOM 72 C PRO A 7 16.841 11.586 15.777 1.00 0.00 C ATOM 73 O PRO A 7 17.786 10.819 15.965 1.00 0.00 O ATOM 74 CB PRO A 7 15.420 10.598 17.550 1.00 0.00 C ATOM 75 CG PRO A 7 13.937 10.544 17.149 1.00 0.00 C ATOM 76 CD PRO A 7 13.576 12.037 17.139 1.00 0.00 C ATOM 0 HA PRO A 7 16.548 12.486 17.581 1.00 0.00 H new ATOM 0 HB2 PRO A 7 15.966 9.730 17.180 1.00 0.00 H new ATOM 0 HB3 PRO A 7 15.541 10.613 18.633 1.00 0.00 H new ATOM 0 HG2 PRO A 7 13.791 10.079 16.174 1.00 0.00 H new ATOM 0 HG3 PRO A 7 13.338 9.980 17.864 1.00 0.00 H new ATOM 0 HD2 PRO A 7 12.700 12.233 16.521 1.00 0.00 H new ATOM 0 HD3 PRO A 7 13.347 12.401 18.141 1.00 0.00 H new ATOM 84 N ALA A 8 16.648 12.170 14.581 1.00 0.00 N ATOM 85 CA ALA A 8 17.382 11.886 13.388 1.00 0.00 C ATOM 86 C ALA A 8 18.318 12.987 13.023 1.00 0.00 C ATOM 87 O ALA A 8 19.467 12.699 12.692 1.00 0.00 O ATOM 88 CB ALA A 8 16.465 11.427 12.244 1.00 0.00 C ATOM 0 H ALA A 8 15.935 12.885 14.439 1.00 0.00 H new ATOM 0 HA ALA A 8 18.027 11.032 13.595 1.00 0.00 H new ATOM 0 HB1 ALA A 8 17.065 11.222 11.357 1.00 0.00 H new ATOM 0 HB2 ALA A 8 15.937 10.521 12.542 1.00 0.00 H new ATOM 0 HB3 ALA A 8 15.742 12.212 12.020 1.00 0.00 H new ATOM 94 N CYS A 9 17.960 14.280 13.124 1.00 0.00 N ATOM 95 CA CYS A 9 18.909 15.331 12.937 1.00 0.00 C ATOM 96 C CYS A 9 19.797 15.409 14.131 1.00 0.00 C ATOM 97 O CYS A 9 20.995 15.658 14.014 1.00 0.00 O ATOM 98 CB CYS A 9 18.363 16.728 12.593 1.00 0.00 C ATOM 99 SG CYS A 9 19.675 17.948 12.296 1.00 0.00 S ATOM 0 H CYS A 9 17.014 14.596 13.335 1.00 0.00 H new ATOM 0 HA CYS A 9 19.448 15.045 12.034 1.00 0.00 H new ATOM 0 HB2 CYS A 9 17.732 16.658 11.707 1.00 0.00 H new ATOM 0 HB3 CYS A 9 17.729 17.075 13.409 1.00 0.00 H new ATOM 104 N ARG A 10 19.253 15.142 15.332 1.00 0.00 N ATOM 105 CA ARG A 10 19.996 15.186 16.552 1.00 0.00 C ATOM 106 C ARG A 10 21.116 14.203 16.529 1.00 0.00 C ATOM 107 O ARG A 10 22.273 14.622 16.521 1.00 0.00 O ATOM 108 CB ARG A 10 19.139 14.898 17.795 1.00 0.00 C ATOM 109 CG ARG A 10 19.797 15.386 19.086 1.00 0.00 C ATOM 110 CD ARG A 10 18.994 15.159 20.369 1.00 0.00 C ATOM 111 NE ARG A 10 19.793 15.748 21.481 1.00 0.00 N ATOM 112 CZ ARG A 10 20.965 15.207 21.925 1.00 0.00 C ATOM 113 NH1 ARG A 10 21.283 13.895 21.718 1.00 0.00 N ATOM 114 NH2 ARG A 10 21.831 16.032 22.583 1.00 0.00 N ATOM 0 H ARG A 10 18.273 14.889 15.457 1.00 0.00 H new ATOM 0 HA ARG A 10 20.375 16.206 16.622 1.00 0.00 H new ATOM 0 HB2 ARG A 10 18.167 15.379 17.682 1.00 0.00 H new ATOM 0 HB3 ARG A 10 18.957 13.826 17.867 1.00 0.00 H new ATOM 0 HG2 ARG A 10 20.761 14.889 19.191 1.00 0.00 H new ATOM 0 HG3 ARG A 10 19.997 16.453 18.989 1.00 0.00 H new ATOM 0 HD2 ARG A 10 18.015 15.633 20.302 1.00 0.00 H new ATOM 0 HD3 ARG A 10 18.823 14.096 20.536 1.00 0.00 H new ATOM 0 HE ARG A 10 19.448 16.595 21.932 1.00 0.00 H new ATOM 0 HH11 ARG A 10 20.636 13.286 21.218 1.00 0.00 H new ATOM 0 HH12 ARG A 10 22.168 13.524 22.064 1.00 0.00 H new ATOM 0 HH21 ARG A 10 21.591 17.013 22.727 1.00 0.00 H new ATOM 0 HH22 ARG A 10 22.718 15.667 22.931 1.00 0.00 H new ATOM 128 N THR A 11 20.878 12.884 16.415 1.00 0.00 N ATOM 129 CA THR A 11 21.873 11.859 16.484 1.00 0.00 C ATOM 130 C THR A 11 22.932 11.888 15.435 1.00 0.00 C ATOM 131 O THR A 11 23.955 11.212 15.513 1.00 0.00 O ATOM 132 CB THR A 11 21.221 10.507 16.467 1.00 0.00 C ATOM 133 OG1 THR A 11 22.074 9.472 16.932 1.00 0.00 O ATOM 134 CG2 THR A 11 20.716 10.115 15.068 1.00 0.00 C ATOM 0 H THR A 11 19.940 12.513 16.267 1.00 0.00 H new ATOM 0 HA THR A 11 22.389 12.061 17.422 1.00 0.00 H new ATOM 0 HB THR A 11 20.376 10.607 17.149 1.00 0.00 H new ATOM 0 HG1 THR A 11 22.984 9.626 16.604 1.00 0.00 H new ATOM 0 HG21 THR A 11 20.253 9.129 15.111 1.00 0.00 H new ATOM 0 HG22 THR A 11 19.982 10.846 14.728 1.00 0.00 H new ATOM 0 HG23 THR A 11 21.554 10.092 14.372 1.00 0.00 H new ATOM 142 N ASN A 12 22.727 12.734 14.410 1.00 0.00 N ATOM 143 CA ASN A 12 23.594 12.853 13.279 1.00 0.00 C ATOM 144 C ASN A 12 24.566 13.967 13.463 1.00 0.00 C ATOM 145 O ASN A 12 25.586 14.021 12.776 1.00 0.00 O ATOM 146 CB ASN A 12 22.822 12.985 11.956 1.00 0.00 C ATOM 147 CG ASN A 12 23.613 12.368 10.811 1.00 0.00 C ATOM 148 OD1 ASN A 12 24.006 11.202 10.864 1.00 0.00 O ATOM 149 ND2 ASN A 12 23.829 13.144 9.717 1.00 0.00 N ATOM 0 H ASN A 12 21.924 13.361 14.367 1.00 0.00 H new ATOM 0 HA ASN A 12 24.159 11.923 13.212 1.00 0.00 H new ATOM 0 HB2 ASN A 12 21.853 12.493 12.043 1.00 0.00 H new ATOM 0 HB3 ASN A 12 22.627 14.037 11.746 1.00 0.00 H new ATOM 0 HD21 ASN A 12 24.328 12.764 8.913 1.00 0.00 H new ATOM 0 HD22 ASN A 12 23.492 14.107 9.700 1.00 0.00 H new ATOM 156 N HIS A 13 24.335 14.906 14.397 1.00 0.00 N ATOM 157 CA HIS A 13 25.267 15.949 14.691 1.00 0.00 C ATOM 158 C HIS A 13 25.070 16.407 16.095 1.00 0.00 C ATOM 159 O HIS A 13 24.971 17.612 16.314 1.00 0.00 O ATOM 160 CB HIS A 13 25.128 17.014 13.589 1.00 0.00 C ATOM 161 CG HIS A 13 24.137 18.114 13.827 1.00 0.00 C ATOM 162 ND1 HIS A 13 24.550 19.386 14.126 1.00 0.00 N ATOM 163 CD2 HIS A 13 22.777 18.123 13.856 1.00 0.00 C ATOM 164 CE1 HIS A 13 23.485 20.117 14.392 1.00 0.00 C ATOM 165 NE2 HIS A 13 22.399 19.389 14.214 1.00 0.00 N ATOM 0 H HIS A 13 23.484 14.942 14.959 1.00 0.00 H new ATOM 0 HA HIS A 13 26.308 15.628 14.667 1.00 0.00 H new ATOM 0 HB2 HIS A 13 26.106 17.468 13.431 1.00 0.00 H new ATOM 0 HB3 HIS A 13 24.857 16.509 12.662 1.00 0.00 H new ATOM 0 HD1 HIS A 13 25.516 19.712 14.140 1.00 0.00 H new ATOM 0 HD2 HIS A 13 22.122 17.292 13.639 1.00 0.00 H new ATOM 0 HE1 HIS A 13 23.499 21.150 14.706 1.00 0.00 H new ATOM 174 N PRO A 14 25.007 15.626 17.132 1.00 0.00 N ATOM 175 CA PRO A 14 24.202 16.021 18.252 1.00 0.00 C ATOM 176 C PRO A 14 24.830 17.040 19.140 1.00 0.00 C ATOM 177 O PRO A 14 24.126 17.708 19.895 1.00 0.00 O ATOM 178 CB PRO A 14 23.999 14.757 19.088 1.00 0.00 C ATOM 179 CG PRO A 14 25.187 13.865 18.697 1.00 0.00 C ATOM 180 CD PRO A 14 25.354 14.214 17.210 1.00 0.00 C ATOM 0 HA PRO A 14 23.289 16.471 17.863 1.00 0.00 H new ATOM 0 HB2 PRO A 14 23.999 14.979 20.155 1.00 0.00 H new ATOM 0 HB3 PRO A 14 23.047 14.277 18.863 1.00 0.00 H new ATOM 0 HG2 PRO A 14 26.081 14.096 19.276 1.00 0.00 H new ATOM 0 HG3 PRO A 14 24.973 12.807 18.849 1.00 0.00 H new ATOM 0 HD2 PRO A 14 26.375 14.036 16.872 1.00 0.00 H new ATOM 0 HD3 PRO A 14 24.700 13.608 16.583 1.00 0.00 H new ATOM 188 N GLU A 15 26.166 17.170 19.069 1.00 0.00 N ATOM 189 CA GLU A 15 26.971 17.904 19.997 1.00 0.00 C ATOM 190 C GLU A 15 26.925 19.363 19.697 1.00 0.00 C ATOM 191 O GLU A 15 27.149 20.208 20.562 1.00 0.00 O ATOM 192 CB GLU A 15 28.375 17.285 20.098 1.00 0.00 C ATOM 193 CG GLU A 15 29.303 17.919 21.137 1.00 0.00 C ATOM 194 CD GLU A 15 30.709 17.375 20.920 1.00 0.00 C ATOM 195 OE1 GLU A 15 30.937 16.150 21.107 1.00 0.00 O ATOM 196 OE2 GLU A 15 31.588 18.174 20.501 1.00 0.00 O ATOM 0 H GLU A 15 26.715 16.740 18.324 1.00 0.00 H new ATOM 0 HA GLU A 15 26.561 17.822 21.004 1.00 0.00 H new ATOM 0 HB2 GLU A 15 28.270 16.225 20.330 1.00 0.00 H new ATOM 0 HB3 GLU A 15 28.853 17.352 19.121 1.00 0.00 H new ATOM 0 HG2 GLU A 15 29.297 19.005 21.039 1.00 0.00 H new ATOM 0 HG3 GLU A 15 28.958 17.688 22.145 1.00 0.00 H new ATOM 203 N VAL A 16 26.529 19.744 18.469 1.00 0.00 N ATOM 204 CA VAL A 16 26.235 21.099 18.121 1.00 0.00 C ATOM 205 C VAL A 16 24.906 21.546 18.627 1.00 0.00 C ATOM 206 O VAL A 16 24.743 22.692 19.042 1.00 0.00 O ATOM 207 CB VAL A 16 26.297 21.264 16.631 1.00 0.00 C ATOM 208 CG1 VAL A 16 26.145 22.748 16.258 1.00 0.00 C ATOM 209 CG2 VAL A 16 27.650 20.741 16.119 1.00 0.00 C ATOM 0 H VAL A 16 26.410 19.090 17.696 1.00 0.00 H new ATOM 0 HA VAL A 16 26.987 21.727 18.599 1.00 0.00 H new ATOM 0 HB VAL A 16 25.486 20.699 16.173 1.00 0.00 H new ATOM 0 HG11 VAL A 16 26.191 22.857 15.174 1.00 0.00 H new ATOM 0 HG12 VAL A 16 25.185 23.118 16.619 1.00 0.00 H new ATOM 0 HG13 VAL A 16 26.950 23.322 16.715 1.00 0.00 H new ATOM 0 HG21 VAL A 16 27.700 20.859 15.037 1.00 0.00 H new ATOM 0 HG22 VAL A 16 28.458 21.307 16.583 1.00 0.00 H new ATOM 0 HG23 VAL A 16 27.753 19.686 16.374 1.00 0.00 H new ATOM 219 N CYS A 17 23.883 20.672 18.624 1.00 0.00 N ATOM 220 CA CYS A 17 22.558 21.038 19.018 1.00 0.00 C ATOM 221 C CYS A 17 22.365 20.951 20.492 1.00 0.00 C ATOM 222 O CYS A 17 22.003 21.968 21.081 1.00 0.00 O ATOM 223 CB CYS A 17 21.436 20.379 18.199 1.00 0.00 C ATOM 224 SG CYS A 17 19.963 21.430 18.028 1.00 0.00 S ATOM 0 H CYS A 17 23.977 19.696 18.344 1.00 0.00 H new ATOM 0 HA CYS A 17 22.463 22.093 18.760 1.00 0.00 H new ATOM 0 HB2 CYS A 17 21.816 20.132 17.207 1.00 0.00 H new ATOM 0 HB3 CYS A 17 21.151 19.440 18.674 1.00 0.00 H new ATOM 229 N ASP A 18 22.643 19.814 21.155 1.00 0.00 N ATOM 230 CA ASP A 18 22.237 19.513 22.492 1.00 0.00 C ATOM 231 C ASP A 18 20.724 19.416 22.630 1.00 0.00 C ATOM 232 O ASP A 18 20.187 18.292 22.447 1.00 0.00 O ATOM 233 CB ASP A 18 22.865 20.486 23.504 1.00 0.00 C ATOM 234 CG ASP A 18 23.063 19.773 24.833 1.00 0.00 C ATOM 235 OD1 ASP A 18 23.717 18.697 24.847 1.00 0.00 O ATOM 236 OD2 ASP A 18 22.549 20.267 25.872 1.00 0.00 O ATOM 237 OXT ASP A 18 20.045 20.417 22.979 1.00 0.00 O ATOM 0 H ASP A 18 23.184 19.060 20.731 1.00 0.00 H new ATOM 0 HA ASP A 18 22.621 18.521 22.730 1.00 0.00 H new ATOM 0 HB2 ASP A 18 23.821 20.852 23.129 1.00 0.00 H new ATOM 0 HB3 ASP A 18 22.221 21.355 23.637 1.00 0.00 H new TER 242 ASP A 18