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 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 9 CYS SG : rot -27:sc= 0.00882 USER MOD Single : A 11 THR OG1 : rot -33:sc= 0.061 USER MOD Single : A 12 ASN : amide:sc= -0.0246 X(o=-0.025,f=-0.16) USER MOD Single : A 13 HIS :FLIP no HE2:sc= -1.17 F(o=-3.7,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 35 N CYS A 4 17.407 19.827 17.086 1.00 0.00 N ATOM 36 CA CYS A 4 17.331 19.463 18.467 1.00 0.00 C ATOM 37 C CYS A 4 15.952 19.141 18.935 1.00 0.00 C ATOM 38 O CYS A 4 15.390 19.889 19.733 1.00 0.00 O ATOM 39 CB CYS A 4 17.968 20.581 19.309 1.00 0.00 C ATOM 40 SG CYS A 4 18.804 19.979 20.805 1.00 0.00 S ATOM 0 HA CYS A 4 17.886 18.534 18.594 1.00 0.00 H new ATOM 0 HB2 CYS A 4 18.687 21.122 18.694 1.00 0.00 H new ATOM 0 HB3 CYS A 4 17.195 21.293 19.597 1.00 0.00 H new ATOM 45 N SER A 5 15.338 18.033 18.483 1.00 0.00 N ATOM 46 CA SER A 5 13.973 17.737 18.787 1.00 0.00 C ATOM 47 C SER A 5 13.550 16.426 18.222 1.00 0.00 C ATOM 48 O SER A 5 13.040 15.557 18.929 1.00 0.00 O ATOM 49 CB SER A 5 12.962 18.807 18.339 1.00 0.00 C ATOM 50 OG SER A 5 13.061 19.130 16.959 1.00 0.00 O ATOM 0 H SER A 5 15.795 17.333 17.899 1.00 0.00 H new ATOM 0 HA SER A 5 13.956 17.710 19.877 1.00 0.00 H new ATOM 0 HB2 SER A 5 11.953 18.455 18.551 1.00 0.00 H new ATOM 0 HB3 SER A 5 13.115 19.711 18.929 1.00 0.00 H new ATOM 0 HG SER A 5 12.394 19.812 16.734 1.00 0.00 H new ATOM 56 N ASN A 6 13.745 16.223 16.908 1.00 0.00 N ATOM 57 CA ASN A 6 13.577 14.988 16.206 1.00 0.00 C ATOM 58 C ASN A 6 14.704 14.093 16.589 1.00 0.00 C ATOM 59 O ASN A 6 15.828 14.593 16.566 1.00 0.00 O ATOM 60 CB ASN A 6 13.669 15.131 14.678 1.00 0.00 C ATOM 61 CG ASN A 6 12.378 15.740 14.150 1.00 0.00 C ATOM 62 OD1 ASN A 6 12.275 16.924 13.836 1.00 0.00 O ATOM 63 ND2 ASN A 6 11.352 14.864 13.982 1.00 0.00 N ATOM 0 H ASN A 6 14.042 16.979 16.291 1.00 0.00 H new ATOM 0 HA ASN A 6 12.588 14.612 16.466 1.00 0.00 H new ATOM 0 HB2 ASN A 6 14.517 15.761 14.411 1.00 0.00 H new ATOM 0 HB3 ASN A 6 13.839 14.157 14.220 1.00 0.00 H new ATOM 0 HD21 ASN A 6 10.468 15.184 13.586 1.00 0.00 H new ATOM 0 HD22 ASN A 6 11.466 13.887 14.252 1.00 0.00 H new ATOM 70 N PRO A 7 14.581 12.842 16.920 1.00 0.00 N ATOM 71 CA PRO A 7 15.746 12.048 17.183 1.00 0.00 C ATOM 72 C PRO A 7 16.700 11.852 16.057 1.00 0.00 C ATOM 73 O PRO A 7 17.809 11.352 16.238 1.00 0.00 O ATOM 74 CB PRO A 7 15.188 10.686 17.590 1.00 0.00 C ATOM 75 CG PRO A 7 13.941 11.079 18.398 1.00 0.00 C ATOM 76 CD PRO A 7 13.432 12.320 17.645 1.00 0.00 C ATOM 0 HA PRO A 7 16.343 12.570 17.931 1.00 0.00 H new ATOM 0 HB2 PRO A 7 14.937 10.073 16.724 1.00 0.00 H new ATOM 0 HB3 PRO A 7 15.899 10.116 18.188 1.00 0.00 H new ATOM 0 HG2 PRO A 7 13.199 10.281 18.412 1.00 0.00 H new ATOM 0 HG3 PRO A 7 14.185 11.306 19.436 1.00 0.00 H new ATOM 0 HD2 PRO A 7 12.624 12.059 16.962 1.00 0.00 H new ATOM 0 HD3 PRO A 7 13.036 13.063 18.338 1.00 0.00 H new ATOM 84 N ALA A 8 16.267 12.225 14.838 1.00 0.00 N ATOM 85 CA ALA A 8 16.864 11.905 13.579 1.00 0.00 C ATOM 86 C ALA A 8 17.938 12.842 13.141 1.00 0.00 C ATOM 87 O ALA A 8 18.992 12.392 12.696 1.00 0.00 O ATOM 88 CB ALA A 8 15.783 11.672 12.509 1.00 0.00 C ATOM 0 H ALA A 8 15.430 12.798 14.727 1.00 0.00 H new ATOM 0 HA ALA A 8 17.399 10.967 13.724 1.00 0.00 H new ATOM 0 HB1 ALA A 8 16.258 11.430 11.558 1.00 0.00 H new ATOM 0 HB2 ALA A 8 15.141 10.846 12.814 1.00 0.00 H new ATOM 0 HB3 ALA A 8 15.183 12.575 12.395 1.00 0.00 H new ATOM 94 N CYS A 9 17.787 14.171 13.269 1.00 0.00 N ATOM 95 CA CYS A 9 18.851 15.061 12.921 1.00 0.00 C ATOM 96 C CYS A 9 19.825 15.150 14.045 1.00 0.00 C ATOM 97 O CYS A 9 21.024 15.340 13.849 1.00 0.00 O ATOM 98 CB CYS A 9 18.403 16.458 12.460 1.00 0.00 C ATOM 99 SG CYS A 9 19.739 17.519 11.837 1.00 0.00 S ATOM 0 H CYS A 9 16.940 14.626 13.609 1.00 0.00 H new ATOM 0 HA CYS A 9 19.331 14.626 12.044 1.00 0.00 H new ATOM 0 HB2 CYS A 9 17.654 16.344 11.677 1.00 0.00 H new ATOM 0 HB3 CYS A 9 17.917 16.962 13.295 1.00 0.00 H new ATOM 0 HG CYS A 9 20.864 17.168 12.386 1.00 0.00 H new ATOM 104 N ARG A 10 19.339 14.949 15.284 1.00 0.00 N ATOM 105 CA ARG A 10 20.050 14.979 16.524 1.00 0.00 C ATOM 106 C ARG A 10 21.262 14.113 16.506 1.00 0.00 C ATOM 107 O ARG A 10 22.386 14.605 16.592 1.00 0.00 O ATOM 108 CB ARG A 10 19.174 14.514 17.699 1.00 0.00 C ATOM 109 CG ARG A 10 19.780 14.842 19.066 1.00 0.00 C ATOM 110 CD ARG A 10 18.982 14.255 20.234 1.00 0.00 C ATOM 111 NE ARG A 10 19.767 14.547 21.466 1.00 0.00 N ATOM 112 CZ ARG A 10 20.684 13.716 22.041 1.00 0.00 C ATOM 113 NH1 ARG A 10 21.035 12.501 21.528 1.00 0.00 N ATOM 114 NH2 ARG A 10 21.284 14.150 23.187 1.00 0.00 N ATOM 0 H ARG A 10 18.350 14.746 15.428 1.00 0.00 H new ATOM 0 HA ARG A 10 20.342 16.021 16.657 1.00 0.00 H new ATOM 0 HB2 ARG A 10 18.193 14.983 17.621 1.00 0.00 H new ATOM 0 HB3 ARG A 10 19.019 13.438 17.626 1.00 0.00 H new ATOM 0 HG2 ARG A 10 20.801 14.463 19.104 1.00 0.00 H new ATOM 0 HG3 ARG A 10 19.838 15.924 19.181 1.00 0.00 H new ATOM 0 HD2 ARG A 10 17.990 14.702 20.290 1.00 0.00 H new ATOM 0 HD3 ARG A 10 18.841 13.181 20.108 1.00 0.00 H new ATOM 0 HE ARG A 10 19.605 15.446 21.919 1.00 0.00 H new ATOM 0 HH11 ARG A 10 20.604 12.168 20.666 1.00 0.00 H new ATOM 0 HH12 ARG A 10 21.728 11.926 22.007 1.00 0.00 H new ATOM 0 HH21 ARG A 10 21.040 15.060 23.577 1.00 0.00 H new ATOM 0 HH22 ARG A 10 21.976 13.564 23.654 1.00 0.00 H new ATOM 128 N THR A 11 21.103 12.789 16.326 1.00 0.00 N ATOM 129 CA THR A 11 22.092 11.756 16.328 1.00 0.00 C ATOM 130 C THR A 11 23.193 11.914 15.337 1.00 0.00 C ATOM 131 O THR A 11 24.246 11.282 15.409 1.00 0.00 O ATOM 132 CB THR A 11 21.412 10.438 16.108 1.00 0.00 C ATOM 133 OG1 THR A 11 22.224 9.309 16.397 1.00 0.00 O ATOM 134 CG2 THR A 11 20.824 10.277 14.696 1.00 0.00 C ATOM 0 H THR A 11 20.174 12.403 16.160 1.00 0.00 H new ATOM 0 HA THR A 11 22.578 11.817 17.302 1.00 0.00 H new ATOM 0 HB THR A 11 20.595 10.464 16.829 1.00 0.00 H new ATOM 0 HG1 THR A 11 23.157 9.511 16.175 1.00 0.00 H new ATOM 0 HG21 THR A 11 20.348 9.300 14.609 1.00 0.00 H new ATOM 0 HG22 THR A 11 20.085 11.058 14.518 1.00 0.00 H new ATOM 0 HG23 THR A 11 21.622 10.358 13.958 1.00 0.00 H new ATOM 142 N ASN A 12 22.984 12.829 14.373 1.00 0.00 N ATOM 143 CA ASN A 12 23.793 13.005 13.207 1.00 0.00 C ATOM 144 C ASN A 12 24.642 14.223 13.331 1.00 0.00 C ATOM 145 O ASN A 12 25.468 14.512 12.467 1.00 0.00 O ATOM 146 CB ASN A 12 22.960 13.107 11.919 1.00 0.00 C ATOM 147 CG ASN A 12 23.800 12.628 10.744 1.00 0.00 C ATOM 148 OD1 ASN A 12 24.244 11.482 10.707 1.00 0.00 O ATOM 149 ND2 ASN A 12 24.065 13.525 9.756 1.00 0.00 N ATOM 0 H ASN A 12 22.203 13.485 14.411 1.00 0.00 H new ATOM 0 HA ASN A 12 24.421 12.117 13.136 1.00 0.00 H new ATOM 0 HB2 ASN A 12 22.057 12.503 12.006 1.00 0.00 H new ATOM 0 HB3 ASN A 12 22.641 14.137 11.758 1.00 0.00 H new ATOM 0 HD21 ASN A 12 24.644 13.252 8.962 1.00 0.00 H new ATOM 0 HD22 ASN A 12 23.685 14.470 9.810 1.00 0.00 H new ATOM 156 N HIS A 13 24.499 15.001 14.419 1.00 0.00 N ATOM 157 CA HIS A 13 25.266 16.188 14.637 1.00 0.00 C ATOM 158 C HIS A 13 25.180 16.584 16.071 1.00 0.00 C ATOM 159 O HIS A 13 25.068 17.783 16.325 1.00 0.00 O ATOM 160 CB HIS A 13 24.771 17.276 13.670 1.00 0.00 C ATOM 161 CG HIS A 13 23.578 18.058 14.134 1.00 0.00 C ATOM 162 ND1 HIS A 13 22.496 17.694 14.873 1.00 0.00 N flip ATOM 163 CD2 HIS A 13 23.702 19.417 14.258 1.00 0.00 C flip ATOM 164 CE1 HIS A 13 22.041 18.829 15.491 1.00 0.00 C flip ATOM 165 NE2 HIS A 13 22.786 19.847 15.105 1.00 0.00 N flip ATOM 0 H HIS A 13 23.834 14.800 15.166 1.00 0.00 H new ATOM 0 HA HIS A 13 26.323 16.023 14.428 1.00 0.00 H new ATOM 0 HB2 HIS A 13 25.589 17.971 13.483 1.00 0.00 H new ATOM 0 HB3 HIS A 13 24.528 16.807 12.717 1.00 0.00 H new ATOM 0 HD1 HIS A 13 22.100 16.757 14.952 1.00 0.00 H new ATOM 0 HD2 HIS A 13 24.428 20.033 13.748 1.00 0.00 H new ATOM 0 HE1 HIS A 13 21.211 18.882 16.180 1.00 0.00 H new ATOM 174 N PRO A 14 25.198 15.764 17.079 1.00 0.00 N ATOM 175 CA PRO A 14 24.505 16.066 18.297 1.00 0.00 C ATOM 176 C PRO A 14 25.118 17.125 19.148 1.00 0.00 C ATOM 177 O PRO A 14 24.438 17.616 20.048 1.00 0.00 O ATOM 178 CB PRO A 14 24.494 14.755 19.080 1.00 0.00 C ATOM 179 CG PRO A 14 25.751 14.025 18.583 1.00 0.00 C ATOM 180 CD PRO A 14 25.715 14.405 17.093 1.00 0.00 C ATOM 0 HA PRO A 14 23.523 16.463 18.038 1.00 0.00 H new ATOM 0 HB2 PRO A 14 24.531 14.930 20.155 1.00 0.00 H new ATOM 0 HB3 PRO A 14 23.591 14.178 18.882 1.00 0.00 H new ATOM 0 HG2 PRO A 14 26.657 14.372 19.079 1.00 0.00 H new ATOM 0 HG3 PRO A 14 25.695 12.948 18.739 1.00 0.00 H new ATOM 0 HD2 PRO A 14 26.708 14.353 16.645 1.00 0.00 H new ATOM 0 HD3 PRO A 14 25.074 13.730 16.526 1.00 0.00 H new ATOM 188 N GLU A 15 26.384 17.522 18.928 1.00 0.00 N ATOM 189 CA GLU A 15 27.076 18.541 19.654 1.00 0.00 C ATOM 190 C GLU A 15 26.474 19.889 19.453 1.00 0.00 C ATOM 191 O GLU A 15 26.517 20.747 20.332 1.00 0.00 O ATOM 192 CB GLU A 15 28.598 18.527 19.423 1.00 0.00 C ATOM 193 CG GLU A 15 29.416 19.601 20.141 1.00 0.00 C ATOM 194 CD GLU A 15 29.423 19.481 21.659 1.00 0.00 C ATOM 195 OE1 GLU A 15 30.041 18.507 22.169 1.00 0.00 O ATOM 196 OE2 GLU A 15 28.901 20.388 22.361 1.00 0.00 O ATOM 0 H GLU A 15 26.960 17.105 18.197 1.00 0.00 H new ATOM 0 HA GLU A 15 26.942 18.298 20.708 1.00 0.00 H new ATOM 0 HB2 GLU A 15 28.978 17.552 19.726 1.00 0.00 H new ATOM 0 HB3 GLU A 15 28.780 18.621 18.352 1.00 0.00 H new ATOM 0 HG2 GLU A 15 30.444 19.558 19.781 1.00 0.00 H new ATOM 0 HG3 GLU A 15 29.024 20.581 19.869 1.00 0.00 H new ATOM 203 N VAL A 16 25.781 20.156 18.331 1.00 0.00 N ATOM 204 CA VAL A 16 25.218 21.444 18.068 1.00 0.00 C ATOM 205 C VAL A 16 23.822 21.535 18.579 1.00 0.00 C ATOM 206 O VAL A 16 23.099 22.508 18.366 1.00 0.00 O ATOM 207 CB VAL A 16 25.272 21.802 16.612 1.00 0.00 C ATOM 208 CG1 VAL A 16 25.465 23.320 16.469 1.00 0.00 C ATOM 209 CG2 VAL A 16 26.457 21.090 15.936 1.00 0.00 C ATOM 0 H VAL A 16 25.609 19.469 17.597 1.00 0.00 H new ATOM 0 HA VAL A 16 25.831 22.169 18.603 1.00 0.00 H new ATOM 0 HB VAL A 16 24.341 21.492 16.138 1.00 0.00 H new ATOM 0 HG11 VAL A 16 25.505 23.584 15.412 1.00 0.00 H new ATOM 0 HG12 VAL A 16 24.631 23.839 16.941 1.00 0.00 H new ATOM 0 HG13 VAL A 16 26.396 23.615 16.952 1.00 0.00 H new ATOM 0 HG21 VAL A 16 26.487 21.357 14.880 1.00 0.00 H new ATOM 0 HG22 VAL A 16 27.387 21.397 16.414 1.00 0.00 H new ATOM 0 HG23 VAL A 16 26.337 20.011 16.035 1.00 0.00 H new ATOM 219 N CYS A 17 23.381 20.485 19.294 1.00 0.00 N ATOM 220 CA CYS A 17 22.087 20.362 19.887 1.00 0.00 C ATOM 221 C CYS A 17 22.204 20.152 21.357 1.00 0.00 C ATOM 222 O CYS A 17 21.858 21.075 22.094 1.00 0.00 O ATOM 223 CB CYS A 17 21.252 19.324 19.118 1.00 0.00 C ATOM 224 SG CYS A 17 19.953 18.480 20.063 1.00 0.00 S ATOM 0 H CYS A 17 23.968 19.669 19.468 1.00 0.00 H new ATOM 0 HA CYS A 17 21.525 21.291 19.795 1.00 0.00 H new ATOM 0 HB2 CYS A 17 20.788 19.821 18.266 1.00 0.00 H new ATOM 0 HB3 CYS A 17 21.929 18.570 18.717 1.00 0.00 H new