USER MOD reduce.3.24.130724 H: found=0, std=0, add=110, rem=0, adj=4 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+ -167:sc= -0.0351 (180deg=-0.312) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc=-0.00365 K(o=-0.0036,f=-1.1) USER MOD Single : A 11 THR OG1 : rot -48:sc=0.000101 USER MOD Single : A 12 ASN : amide:sc= -0.141 K(o=-0.14,f=-1.7!) USER MOD Single : A 13 HIS :FLIP no HE2:sc= -2.01! C(o=-4.2!,f=-2!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 16.108 26.182 16.141 1.00 0.00 N ATOM 2 CA GLU A 1 15.466 25.121 16.948 1.00 0.00 C ATOM 3 C GLU A 1 14.872 24.081 16.062 1.00 0.00 C ATOM 4 O GLU A 1 13.652 23.933 15.991 1.00 0.00 O ATOM 5 CB GLU A 1 14.333 25.772 17.759 1.00 0.00 C ATOM 6 CG GLU A 1 14.750 26.935 18.660 1.00 0.00 C ATOM 7 CD GLU A 1 13.514 27.530 19.320 1.00 0.00 C ATOM 8 OE1 GLU A 1 12.617 28.027 18.588 1.00 0.00 O ATOM 9 OE2 GLU A 1 13.390 27.451 20.572 1.00 0.00 O ATOM 0 H1 GLU A 1 16.701 26.775 16.756 1.00 0.00 H new ATOM 0 H2 GLU A 1 16.700 25.748 15.404 1.00 0.00 H new ATOM 0 H3 GLU A 1 15.375 26.770 15.695 1.00 0.00 H new ATOM 0 HA GLU A 1 16.208 24.653 17.596 1.00 0.00 H new ATOM 0 HB2 GLU A 1 13.572 26.128 17.065 1.00 0.00 H new ATOM 0 HB3 GLU A 1 13.866 25.006 18.378 1.00 0.00 H new ATOM 0 HG2 GLU A 1 15.450 26.588 19.420 1.00 0.00 H new ATOM 0 HG3 GLU A 1 15.266 27.696 18.075 1.00 0.00 H new ATOM 18 N GLY A 2 15.702 23.322 15.325 1.00 0.00 N ATOM 19 CA GLY A 2 15.179 22.375 14.390 1.00 0.00 C ATOM 20 C GLY A 2 15.643 20.984 14.659 1.00 0.00 C ATOM 21 O GLY A 2 14.926 20.064 14.269 1.00 0.00 O ATOM 0 H GLY A 2 16.720 23.362 15.374 1.00 0.00 H new ATOM 0 HA2 GLY A 2 14.090 22.403 14.422 1.00 0.00 H new ATOM 0 HA3 GLY A 2 15.476 22.664 13.382 1.00 0.00 H new ATOM 25 N CYS A 3 16.780 20.726 15.330 1.00 0.00 N ATOM 26 CA CYS A 3 17.271 19.383 15.310 1.00 0.00 C ATOM 27 C CYS A 3 17.341 18.774 16.668 1.00 0.00 C ATOM 28 O CYS A 3 17.647 17.589 16.784 1.00 0.00 O ATOM 29 CB CYS A 3 18.637 19.163 14.639 1.00 0.00 C ATOM 30 SG CYS A 3 18.513 19.506 12.861 1.00 0.00 S ATOM 0 H CYS A 3 17.332 21.402 15.857 1.00 0.00 H new ATOM 0 HA CYS A 3 16.521 18.892 14.690 1.00 0.00 H new ATOM 0 HB2 CYS A 3 19.384 19.814 15.093 1.00 0.00 H new ATOM 0 HB3 CYS A 3 18.969 18.137 14.798 1.00 0.00 H new ATOM 35 N CYS A 4 17.056 19.509 17.758 1.00 0.00 N ATOM 36 CA CYS A 4 17.378 19.071 19.081 1.00 0.00 C ATOM 37 C CYS A 4 16.252 18.317 19.699 1.00 0.00 C ATOM 38 O CYS A 4 15.883 18.517 20.855 1.00 0.00 O ATOM 39 CB CYS A 4 17.619 20.247 20.043 1.00 0.00 C ATOM 40 SG CYS A 4 18.764 21.579 19.575 1.00 0.00 S ATOM 0 H CYS A 4 16.596 20.419 17.721 1.00 0.00 H new ATOM 0 HA CYS A 4 18.271 18.459 18.956 1.00 0.00 H new ATOM 0 HB2 CYS A 4 16.651 20.706 20.244 1.00 0.00 H new ATOM 0 HB3 CYS A 4 17.975 19.829 20.985 1.00 0.00 H new ATOM 45 N SER A 5 15.621 17.413 18.928 1.00 0.00 N ATOM 46 CA SER A 5 14.336 16.900 19.289 1.00 0.00 C ATOM 47 C SER A 5 13.958 15.803 18.354 1.00 0.00 C ATOM 48 O SER A 5 13.710 14.684 18.801 1.00 0.00 O ATOM 49 CB SER A 5 13.219 17.956 19.337 1.00 0.00 C ATOM 50 OG SER A 5 13.147 18.747 18.160 1.00 0.00 O ATOM 0 H SER A 5 15.999 17.039 18.058 1.00 0.00 H new ATOM 0 HA SER A 5 14.434 16.528 20.309 1.00 0.00 H new ATOM 0 HB2 SER A 5 12.262 17.457 19.491 1.00 0.00 H new ATOM 0 HB3 SER A 5 13.380 18.608 20.196 1.00 0.00 H new ATOM 0 HG SER A 5 12.420 19.398 18.247 1.00 0.00 H new ATOM 56 N ASN A 6 13.939 16.062 17.034 1.00 0.00 N ATOM 57 CA ASN A 6 13.678 15.079 16.028 1.00 0.00 C ATOM 58 C ASN A 6 14.764 14.059 16.043 1.00 0.00 C ATOM 59 O ASN A 6 15.880 14.516 15.801 1.00 0.00 O ATOM 60 CB ASN A 6 13.646 15.696 14.621 1.00 0.00 C ATOM 61 CG ASN A 6 12.462 16.648 14.550 1.00 0.00 C ATOM 62 OD1 ASN A 6 11.407 16.420 15.140 1.00 0.00 O ATOM 63 ND2 ASN A 6 12.631 17.755 13.778 1.00 0.00 N ATOM 0 H ASN A 6 14.112 16.992 16.653 1.00 0.00 H new ATOM 0 HA ASN A 6 12.706 14.638 16.249 1.00 0.00 H new ATOM 0 HB2 ASN A 6 14.575 16.228 14.417 1.00 0.00 H new ATOM 0 HB3 ASN A 6 13.553 14.916 13.865 1.00 0.00 H new ATOM 0 HD21 ASN A 6 11.870 18.426 13.675 1.00 0.00 H new ATOM 0 HD22 ASN A 6 13.519 17.914 13.302 1.00 0.00 H new ATOM 70 N PRO A 7 14.664 12.786 16.286 1.00 0.00 N ATOM 71 CA PRO A 7 15.815 12.000 16.627 1.00 0.00 C ATOM 72 C PRO A 7 16.931 11.905 15.645 1.00 0.00 C ATOM 73 O PRO A 7 18.050 11.562 16.022 1.00 0.00 O ATOM 74 CB PRO A 7 15.267 10.586 16.809 1.00 0.00 C ATOM 75 CG PRO A 7 13.919 10.853 17.497 1.00 0.00 C ATOM 76 CD PRO A 7 13.462 12.139 16.789 1.00 0.00 C ATOM 0 HA PRO A 7 16.271 12.489 17.488 1.00 0.00 H new ATOM 0 HB2 PRO A 7 15.144 10.070 15.857 1.00 0.00 H new ATOM 0 HB3 PRO A 7 15.924 9.970 17.423 1.00 0.00 H new ATOM 0 HG2 PRO A 7 13.215 10.033 17.352 1.00 0.00 H new ATOM 0 HG3 PRO A 7 14.028 10.994 18.572 1.00 0.00 H new ATOM 0 HD2 PRO A 7 12.775 11.910 15.974 1.00 0.00 H new ATOM 0 HD3 PRO A 7 12.930 12.793 17.479 1.00 0.00 H new ATOM 84 N ALA A 8 16.630 12.157 14.358 1.00 0.00 N ATOM 85 CA ALA A 8 17.411 11.803 13.214 1.00 0.00 C ATOM 86 C ALA A 8 18.315 12.895 12.754 1.00 0.00 C ATOM 87 O ALA A 8 19.402 12.622 12.244 1.00 0.00 O ATOM 88 CB ALA A 8 16.511 11.295 12.076 1.00 0.00 C ATOM 0 H ALA A 8 15.773 12.647 14.099 1.00 0.00 H new ATOM 0 HA ALA A 8 18.068 10.990 13.525 1.00 0.00 H new ATOM 0 HB1 ALA A 8 17.126 11.031 11.216 1.00 0.00 H new ATOM 0 HB2 ALA A 8 15.961 10.416 12.412 1.00 0.00 H new ATOM 0 HB3 ALA A 8 15.807 12.077 11.792 1.00 0.00 H new ATOM 94 N CYS A 9 17.953 14.177 12.939 1.00 0.00 N ATOM 95 CA CYS A 9 18.868 15.250 12.704 1.00 0.00 C ATOM 96 C CYS A 9 19.751 15.378 13.897 1.00 0.00 C ATOM 97 O CYS A 9 20.956 15.596 13.782 1.00 0.00 O ATOM 98 CB CYS A 9 18.224 16.571 12.250 1.00 0.00 C ATOM 99 SG CYS A 9 19.418 17.914 11.989 1.00 0.00 S ATOM 0 H CYS A 9 17.027 14.470 13.251 1.00 0.00 H new ATOM 0 HA CYS A 9 19.473 14.998 11.833 1.00 0.00 H new ATOM 0 HB2 CYS A 9 17.677 16.398 11.323 1.00 0.00 H new ATOM 0 HB3 CYS A 9 17.495 16.885 12.997 1.00 0.00 H new ATOM 104 N ARG A 10 19.201 15.178 15.108 1.00 0.00 N ATOM 105 CA ARG A 10 19.863 15.199 16.375 1.00 0.00 C ATOM 106 C ARG A 10 21.027 14.270 16.428 1.00 0.00 C ATOM 107 O ARG A 10 22.171 14.705 16.554 1.00 0.00 O ATOM 108 CB ARG A 10 18.930 14.777 17.523 1.00 0.00 C ATOM 109 CG ARG A 10 19.385 15.254 18.903 1.00 0.00 C ATOM 110 CD ARG A 10 18.487 14.688 20.004 1.00 0.00 C ATOM 111 NE ARG A 10 18.478 15.622 21.165 1.00 0.00 N ATOM 112 CZ ARG A 10 17.551 15.535 22.164 1.00 0.00 C ATOM 113 NH1 ARG A 10 16.626 14.533 22.216 1.00 0.00 N ATOM 114 NH2 ARG A 10 17.557 16.478 23.151 1.00 0.00 N ATOM 0 H ARG A 10 18.204 14.985 15.207 1.00 0.00 H new ATOM 0 HA ARG A 10 20.190 16.232 16.493 1.00 0.00 H new ATOM 0 HB2 ARG A 10 17.931 15.166 17.327 1.00 0.00 H new ATOM 0 HB3 ARG A 10 18.852 13.690 17.533 1.00 0.00 H new ATOM 0 HG2 ARG A 10 20.416 14.946 19.076 1.00 0.00 H new ATOM 0 HG3 ARG A 10 19.367 16.343 18.939 1.00 0.00 H new ATOM 0 HD2 ARG A 10 17.474 14.550 19.627 1.00 0.00 H new ATOM 0 HD3 ARG A 10 18.848 13.708 20.315 1.00 0.00 H new ATOM 0 HE ARG A 10 19.189 16.352 21.215 1.00 0.00 H new ATOM 0 HH11 ARG A 10 16.611 13.815 21.492 1.00 0.00 H new ATOM 0 HH12 ARG A 10 15.950 14.502 22.979 1.00 0.00 H new ATOM 0 HH21 ARG A 10 18.246 17.230 23.134 1.00 0.00 H new ATOM 0 HH22 ARG A 10 16.873 16.430 23.906 1.00 0.00 H new ATOM 128 N THR A 11 20.810 12.950 16.275 1.00 0.00 N ATOM 129 CA THR A 11 21.767 11.915 16.516 1.00 0.00 C ATOM 130 C THR A 11 22.837 11.817 15.483 1.00 0.00 C ATOM 131 O THR A 11 23.735 10.978 15.533 1.00 0.00 O ATOM 132 CB THR A 11 21.094 10.582 16.656 1.00 0.00 C ATOM 133 OG1 THR A 11 21.792 9.692 17.515 1.00 0.00 O ATOM 134 CG2 THR A 11 20.768 9.863 15.335 1.00 0.00 C ATOM 0 H THR A 11 19.910 12.585 15.964 1.00 0.00 H new ATOM 0 HA THR A 11 22.253 12.196 17.450 1.00 0.00 H new ATOM 0 HB THR A 11 20.140 10.851 17.110 1.00 0.00 H new ATOM 0 HG1 THR A 11 22.740 9.676 17.268 1.00 0.00 H new ATOM 0 HG21 THR A 11 20.284 8.910 15.549 1.00 0.00 H new ATOM 0 HG22 THR A 11 20.099 10.484 14.738 1.00 0.00 H new ATOM 0 HG23 THR A 11 21.689 9.685 14.780 1.00 0.00 H new ATOM 142 N ASN A 12 22.763 12.730 14.499 1.00 0.00 N ATOM 143 CA ASN A 12 23.668 12.807 13.394 1.00 0.00 C ATOM 144 C ASN A 12 24.751 13.785 13.692 1.00 0.00 C ATOM 145 O ASN A 12 25.812 13.752 13.071 1.00 0.00 O ATOM 146 CB ASN A 12 22.964 13.154 12.072 1.00 0.00 C ATOM 147 CG ASN A 12 23.743 12.628 10.875 1.00 0.00 C ATOM 148 OD1 ASN A 12 24.690 11.851 10.986 1.00 0.00 O ATOM 149 ND2 ASN A 12 23.297 13.039 9.658 1.00 0.00 N ATOM 0 H ASN A 12 22.039 13.448 14.472 1.00 0.00 H new ATOM 0 HA ASN A 12 24.103 11.816 13.259 1.00 0.00 H new ATOM 0 HB2 ASN A 12 21.960 12.730 12.070 1.00 0.00 H new ATOM 0 HB3 ASN A 12 22.853 14.235 11.990 1.00 0.00 H new ATOM 0 HD21 ASN A 12 23.750 12.702 8.808 1.00 0.00 H new ATOM 0 HD22 ASN A 12 22.509 13.684 9.595 1.00 0.00 H new ATOM 156 N HIS A 13 24.553 14.700 14.659 1.00 0.00 N ATOM 157 CA HIS A 13 25.462 15.775 14.914 1.00 0.00 C ATOM 158 C HIS A 13 25.242 16.299 16.292 1.00 0.00 C ATOM 159 O HIS A 13 25.193 17.517 16.454 1.00 0.00 O ATOM 160 CB HIS A 13 25.227 16.788 13.781 1.00 0.00 C ATOM 161 CG HIS A 13 24.199 17.851 14.033 1.00 0.00 C ATOM 162 ND1 HIS A 13 22.885 17.845 14.383 1.00 0.00 N flip ATOM 163 CD2 HIS A 13 24.625 19.151 14.097 1.00 0.00 C flip ATOM 164 CE1 HIS A 13 22.549 19.145 14.658 1.00 0.00 C flip ATOM 165 NE2 HIS A 13 23.615 19.903 14.493 1.00 0.00 N flip ATOM 0 H HIS A 13 23.742 14.692 15.278 1.00 0.00 H new ATOM 0 HA HIS A 13 26.512 15.484 14.903 1.00 0.00 H new ATOM 0 HB2 HIS A 13 26.176 17.277 13.559 1.00 0.00 H new ATOM 0 HB3 HIS A 13 24.935 16.237 12.887 1.00 0.00 H new ATOM 0 HD1 HIS A 13 22.270 17.033 14.431 1.00 0.00 H new ATOM 0 HD2 HIS A 13 25.619 19.502 13.863 1.00 0.00 H new ATOM 0 HE1 HIS A 13 21.572 19.491 14.960 1.00 0.00 H new ATOM 174 N PRO A 14 25.071 15.551 17.341 1.00 0.00 N ATOM 175 CA PRO A 14 24.283 16.038 18.437 1.00 0.00 C ATOM 176 C PRO A 14 24.970 17.024 19.315 1.00 0.00 C ATOM 177 O PRO A 14 24.287 17.648 20.127 1.00 0.00 O ATOM 178 CB PRO A 14 23.934 14.798 19.256 1.00 0.00 C ATOM 179 CG PRO A 14 25.103 13.842 18.976 1.00 0.00 C ATOM 180 CD PRO A 14 25.375 14.136 17.492 1.00 0.00 C ATOM 0 HA PRO A 14 23.423 16.576 18.038 1.00 0.00 H new ATOM 0 HB2 PRO A 14 23.850 15.029 20.318 1.00 0.00 H new ATOM 0 HB3 PRO A 14 22.981 14.368 18.947 1.00 0.00 H new ATOM 0 HG2 PRO A 14 25.969 14.054 19.604 1.00 0.00 H new ATOM 0 HG3 PRO A 14 24.833 12.800 19.147 1.00 0.00 H new ATOM 0 HD2 PRO A 14 26.411 13.922 17.228 1.00 0.00 H new ATOM 0 HD3 PRO A 14 24.748 13.524 16.844 1.00 0.00 H new ATOM 188 N GLU A 15 26.299 17.212 19.228 1.00 0.00 N ATOM 189 CA GLU A 15 27.046 18.134 20.026 1.00 0.00 C ATOM 190 C GLU A 15 26.797 19.549 19.627 1.00 0.00 C ATOM 191 O GLU A 15 26.990 20.482 20.407 1.00 0.00 O ATOM 192 CB GLU A 15 28.544 17.803 20.105 1.00 0.00 C ATOM 193 CG GLU A 15 29.355 18.686 21.056 1.00 0.00 C ATOM 194 CD GLU A 15 30.831 18.316 21.079 1.00 0.00 C ATOM 195 OE1 GLU A 15 31.584 18.783 20.184 1.00 0.00 O ATOM 196 OE2 GLU A 15 31.266 17.565 21.993 1.00 0.00 O ATOM 0 H GLU A 15 26.881 16.695 18.569 1.00 0.00 H new ATOM 0 HA GLU A 15 26.671 18.017 21.043 1.00 0.00 H new ATOM 0 HB2 GLU A 15 28.655 16.764 20.416 1.00 0.00 H new ATOM 0 HB3 GLU A 15 28.971 17.884 19.106 1.00 0.00 H new ATOM 0 HG2 GLU A 15 29.250 19.729 20.757 1.00 0.00 H new ATOM 0 HG3 GLU A 15 28.947 18.601 22.063 1.00 0.00 H new ATOM 203 N VAL A 16 26.288 19.816 18.412 1.00 0.00 N ATOM 204 CA VAL A 16 25.859 21.137 18.071 1.00 0.00 C ATOM 205 C VAL A 16 24.506 21.440 18.616 1.00 0.00 C ATOM 206 O VAL A 16 24.307 22.508 19.194 1.00 0.00 O ATOM 207 CB VAL A 16 25.920 21.388 16.594 1.00 0.00 C ATOM 208 CG1 VAL A 16 25.484 22.826 16.265 1.00 0.00 C ATOM 209 CG2 VAL A 16 27.365 21.170 16.109 1.00 0.00 C ATOM 0 H VAL A 16 26.174 19.124 17.671 1.00 0.00 H new ATOM 0 HA VAL A 16 26.563 21.823 18.543 1.00 0.00 H new ATOM 0 HB VAL A 16 25.243 20.698 16.091 1.00 0.00 H new ATOM 0 HG11 VAL A 16 25.536 22.985 15.188 1.00 0.00 H new ATOM 0 HG12 VAL A 16 24.460 22.983 16.605 1.00 0.00 H new ATOM 0 HG13 VAL A 16 26.146 23.531 16.768 1.00 0.00 H new ATOM 0 HG21 VAL A 16 27.420 21.350 15.035 1.00 0.00 H new ATOM 0 HG22 VAL A 16 28.031 21.860 16.627 1.00 0.00 H new ATOM 0 HG23 VAL A 16 27.669 20.145 16.321 1.00 0.00 H new ATOM 219 N CYS A 17 23.514 20.541 18.493 1.00 0.00 N ATOM 220 CA CYS A 17 22.173 20.865 18.871 1.00 0.00 C ATOM 221 C CYS A 17 21.976 20.827 20.347 1.00 0.00 C ATOM 222 O CYS A 17 21.549 21.838 20.902 1.00 0.00 O ATOM 223 CB CYS A 17 21.046 20.140 18.116 1.00 0.00 C ATOM 224 SG CYS A 17 19.630 21.224 17.774 1.00 0.00 S ATOM 0 H CYS A 17 23.638 19.594 18.134 1.00 0.00 H new ATOM 0 HA CYS A 17 22.070 21.897 18.535 1.00 0.00 H new ATOM 0 HB2 CYS A 17 21.436 19.749 17.176 1.00 0.00 H new ATOM 0 HB3 CYS A 17 20.711 19.285 18.703 1.00 0.00 H new ATOM 229 N ASP A 18 22.319 19.738 21.060 1.00 0.00 N ATOM 230 CA ASP A 18 22.094 19.648 22.469 1.00 0.00 C ATOM 231 C ASP A 18 23.252 20.239 23.260 1.00 0.00 C ATOM 232 O ASP A 18 24.449 20.061 22.910 1.00 0.00 O ATOM 233 CB ASP A 18 21.865 18.248 23.063 1.00 0.00 C ATOM 234 CG ASP A 18 20.370 17.980 22.957 1.00 0.00 C ATOM 235 OD1 ASP A 18 19.847 17.775 21.828 1.00 0.00 O ATOM 236 OD2 ASP A 18 19.711 17.928 24.029 1.00 0.00 O ATOM 237 OXT ASP A 18 22.957 20.892 24.297 1.00 0.00 O ATOM 0 H ASP A 18 22.757 18.911 20.654 1.00 0.00 H new ATOM 0 HA ASP A 18 21.162 20.204 22.565 1.00 0.00 H new ATOM 0 HB2 ASP A 18 22.435 17.496 22.517 1.00 0.00 H new ATOM 0 HB3 ASP A 18 22.195 18.207 24.101 1.00 0.00 H new TER 242 ASP A 18