USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 87 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 4 SER OG : rot -49:sc= 0.403 USER MOD Single : A 9 ASN : amide:sc= -0.527! C(o=-0.53!,f=-11!) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HD1:sc= -0.521 X(o=-0.52,f=-0.032) USER MOD ----------------------------------------------------------------- ATOM 21 N CYS A 3 -4.482 0.164 -2.167 1.00 1.00 N ATOM 22 CA CYS A 3 -4.418 1.200 -1.134 1.00 1.00 C ATOM 23 C CYS A 3 -4.986 0.681 0.184 1.00 1.00 C ATOM 24 O CYS A 3 -4.783 1.284 1.240 1.00 1.00 O ATOM 25 CB CYS A 3 -5.189 2.447 -1.569 1.00 1.00 C ATOM 26 SG CYS A 3 -4.108 3.891 -1.443 1.00 1.00 S ATOM 0 HA CYS A 3 -3.370 1.464 -0.990 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -5.543 2.331 -2.594 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -6.070 2.582 -0.941 1.00 1.00 H new ATOM 31 N SER A 4 -5.691 -0.441 0.109 1.00 1.00 N ATOM 32 CA SER A 4 -6.289 -1.060 1.290 1.00 1.00 C ATOM 33 C SER A 4 -5.947 -2.552 1.334 1.00 1.00 C ATOM 34 O SER A 4 -6.728 -3.373 1.825 1.00 1.00 O ATOM 35 CB SER A 4 -7.805 -0.873 1.261 1.00 1.00 C ATOM 36 OG SER A 4 -8.350 -1.225 2.530 1.00 1.00 O ATOM 0 H SER A 4 -5.864 -0.945 -0.761 1.00 1.00 H new ATOM 0 HA SER A 4 -5.887 -0.581 2.183 1.00 1.00 H new ATOM 0 HB2 SER A 4 -8.050 0.162 1.022 1.00 1.00 H new ATOM 0 HB3 SER A 4 -8.244 -1.493 0.480 1.00 1.00 H new ATOM 0 HG SER A 4 -8.001 -2.098 2.805 1.00 1.00 H new ATOM 42 N ASP A 5 -4.775 -2.896 0.806 1.00 1.00 N ATOM 43 CA ASP A 5 -4.325 -4.285 0.773 1.00 1.00 C ATOM 44 C ASP A 5 -2.951 -4.428 1.437 1.00 1.00 C ATOM 45 O ASP A 5 -1.938 -3.955 0.908 1.00 1.00 O ATOM 46 CB ASP A 5 -4.252 -4.765 -0.680 1.00 1.00 C ATOM 47 CG ASP A 5 -4.497 -6.263 -0.748 1.00 1.00 C ATOM 48 OD1 ASP A 5 -3.890 -6.981 0.024 1.00 1.00 O ATOM 49 OD2 ASP A 5 -5.297 -6.670 -1.567 1.00 1.00 O ATOM 0 H ASP A 5 -4.119 -2.232 0.395 1.00 1.00 H new ATOM 0 HA ASP A 5 -5.039 -4.896 1.326 1.00 1.00 H new ATOM 0 HB2 ASP A 5 -4.993 -4.240 -1.282 1.00 1.00 H new ATOM 0 HB3 ASP A 5 -3.274 -4.529 -1.100 1.00 1.00 H new ATOM 54 N PRO A 6 -2.894 -5.073 2.578 1.00 1.00 N ATOM 55 CA PRO A 6 -1.615 -5.286 3.320 1.00 1.00 C ATOM 56 C PRO A 6 -0.494 -5.788 2.409 1.00 1.00 C ATOM 57 O PRO A 6 0.687 -5.638 2.722 1.00 1.00 O ATOM 58 CB PRO A 6 -1.984 -6.329 4.378 1.00 1.00 C ATOM 59 CG PRO A 6 -3.445 -6.142 4.613 1.00 1.00 C ATOM 60 CD PRO A 6 -4.040 -5.672 3.285 1.00 1.00 C ATOM 0 HA PRO A 6 -1.227 -4.362 3.748 1.00 1.00 H new ATOM 0 HB2 PRO A 6 -1.767 -7.339 4.029 1.00 1.00 H new ATOM 0 HB3 PRO A 6 -1.415 -6.179 5.295 1.00 1.00 H new ATOM 0 HG2 PRO A 6 -3.908 -7.074 4.938 1.00 1.00 H new ATOM 0 HG3 PRO A 6 -3.621 -5.407 5.399 1.00 1.00 H new ATOM 0 HD2 PRO A 6 -4.468 -6.502 2.722 1.00 1.00 H new ATOM 0 HD3 PRO A 6 -4.839 -4.946 3.439 1.00 1.00 H new ATOM 68 N ARG A 7 -0.875 -6.374 1.279 1.00 1.00 N ATOM 69 CA ARG A 7 0.103 -6.887 0.322 1.00 1.00 C ATOM 70 C ARG A 7 0.652 -5.752 -0.542 1.00 1.00 C ATOM 71 O ARG A 7 1.819 -5.766 -0.942 1.00 1.00 O ATOM 72 CB ARG A 7 -0.549 -7.953 -0.565 1.00 1.00 C ATOM 73 CG ARG A 7 -0.589 -9.285 0.192 1.00 1.00 C ATOM 74 CD ARG A 7 0.775 -9.973 0.091 1.00 1.00 C ATOM 75 NE ARG A 7 0.734 -10.979 -0.970 1.00 1.00 N ATOM 76 CZ ARG A 7 1.701 -11.112 -1.853 1.00 1.00 C ATOM 77 NH1 ARG A 7 2.770 -10.400 -1.773 1.00 1.00 N ATOM 78 NH2 ARG A 7 1.578 -11.976 -2.794 1.00 1.00 N ATOM 0 H ARG A 7 -1.848 -6.506 1.003 1.00 1.00 H new ATOM 0 HA ARG A 7 0.930 -7.335 0.872 1.00 1.00 H new ATOM 0 HB2 ARG A 7 -1.558 -7.647 -0.839 1.00 1.00 H new ATOM 0 HB3 ARG A 7 0.013 -8.065 -1.492 1.00 1.00 H new ATOM 0 HG2 ARG A 7 -0.845 -9.113 1.238 1.00 1.00 H new ATOM 0 HG3 ARG A 7 -1.364 -9.928 -0.224 1.00 1.00 H new ATOM 0 HD2 ARG A 7 1.551 -9.237 -0.120 1.00 1.00 H new ATOM 0 HD3 ARG A 7 1.030 -10.441 1.042 1.00 1.00 H new ATOM 0 HE ARG A 7 -0.073 -11.600 -1.028 1.00 1.00 H new ATOM 0 HH11 ARG A 7 2.876 -9.722 -1.018 1.00 1.00 H new ATOM 0 HH12 ARG A 7 3.511 -10.514 -2.464 1.00 1.00 H new ATOM 0 HH21 ARG A 7 0.737 -12.551 -2.852 1.00 1.00 H new ATOM 0 HH22 ARG A 7 2.321 -12.088 -3.484 1.00 1.00 H new ATOM 103 N ASN A 9 -0.101 -2.088 0.258 1.00 1.00 N ATOM 104 CA ASN A 9 0.274 -1.050 1.218 1.00 1.00 C ATOM 105 C ASN A 9 1.696 -1.267 1.752 1.00 1.00 C ATOM 106 O ASN A 9 2.394 -0.312 2.087 1.00 1.00 O ATOM 107 CB ASN A 9 -0.715 -1.064 2.386 1.00 1.00 C ATOM 108 CG ASN A 9 -2.080 -0.562 1.940 1.00 1.00 C ATOM 109 OD1 ASN A 9 -2.927 -1.347 1.531 1.00 1.00 O ATOM 110 ND2 ASN A 9 -2.355 0.704 2.007 1.00 1.00 N ATOM 0 HA ASN A 9 0.247 -0.087 0.709 1.00 1.00 H new ATOM 0 HB2 ASN A 9 -0.805 -2.076 2.781 1.00 1.00 H new ATOM 0 HB3 ASN A 9 -0.339 -0.439 3.195 1.00 1.00 H new ATOM 0 HD21 ASN A 9 -3.273 1.042 1.720 1.00 1.00 H new ATOM 0 HD22 ASN A 9 -1.653 1.361 2.347 1.00 1.00 H new ATOM 117 N TYR A 10 2.114 -2.528 1.835 1.00 1.00 N ATOM 118 CA TYR A 10 3.454 -2.856 2.333 1.00 1.00 C ATOM 119 C TYR A 10 4.510 -2.647 1.248 1.00 1.00 C ATOM 120 O TYR A 10 5.647 -2.266 1.534 1.00 1.00 O ATOM 121 CB TYR A 10 3.491 -4.312 2.811 1.00 1.00 C ATOM 122 CG TYR A 10 3.002 -4.397 4.239 1.00 1.00 C ATOM 123 CD1 TYR A 10 1.782 -3.819 4.599 1.00 1.00 C ATOM 124 CD2 TYR A 10 3.772 -5.062 5.204 1.00 1.00 C ATOM 125 CE1 TYR A 10 1.329 -3.902 5.921 1.00 1.00 C ATOM 126 CE2 TYR A 10 3.317 -5.144 6.526 1.00 1.00 C ATOM 127 CZ TYR A 10 2.097 -4.564 6.883 1.00 1.00 C ATOM 128 OH TYR A 10 1.647 -4.645 8.181 1.00 1.00 O ATOM 0 H TYR A 10 1.552 -3.336 1.567 1.00 1.00 H new ATOM 0 HA TYR A 10 3.678 -2.190 3.166 1.00 1.00 H new ATOM 0 HB2 TYR A 10 2.867 -4.932 2.166 1.00 1.00 H new ATOM 0 HB3 TYR A 10 4.507 -4.701 2.741 1.00 1.00 H new ATOM 0 HD1 TYR A 10 1.188 -3.307 3.856 1.00 1.00 H new ATOM 0 HD2 TYR A 10 4.715 -5.510 4.928 1.00 1.00 H new ATOM 0 HE1 TYR A 10 0.386 -3.454 6.198 1.00 1.00 H new ATOM 0 HE2 TYR A 10 3.909 -5.656 7.270 1.00 1.00 H new ATOM 0 HH TYR A 10 2.298 -5.138 8.723 1.00 1.00 H new ATOM 138 N ASP A 11 4.125 -2.896 0.006 1.00 1.00 N ATOM 139 CA ASP A 11 5.040 -2.730 -1.117 1.00 1.00 C ATOM 140 C ASP A 11 4.969 -1.297 -1.657 1.00 1.00 C ATOM 141 O ASP A 11 5.942 -0.782 -2.206 1.00 1.00 O ATOM 142 CB ASP A 11 4.684 -3.736 -2.219 1.00 1.00 C ATOM 143 CG ASP A 11 5.934 -4.455 -2.695 1.00 1.00 C ATOM 144 OD1 ASP A 11 6.734 -3.827 -3.359 1.00 1.00 O ATOM 145 OD2 ASP A 11 6.074 -5.627 -2.394 1.00 1.00 O ATOM 0 H ASP A 11 3.190 -3.212 -0.251 1.00 1.00 H new ATOM 0 HA ASP A 11 6.059 -2.916 -0.779 1.00 1.00 H new ATOM 0 HB2 ASP A 11 3.961 -4.459 -1.842 1.00 1.00 H new ATOM 0 HB3 ASP A 11 4.212 -3.219 -3.055 1.00 1.00 H new ATOM 150 N HIS A 12 3.811 -0.663 -1.484 1.00 1.00 N ATOM 151 CA HIS A 12 3.612 0.711 -1.948 1.00 1.00 C ATOM 152 C HIS A 12 3.343 1.655 -0.770 1.00 1.00 C ATOM 153 O HIS A 12 2.195 2.002 -0.484 1.00 1.00 O ATOM 154 CB HIS A 12 2.434 0.760 -2.925 1.00 1.00 C ATOM 155 CG HIS A 12 2.762 -0.047 -4.146 1.00 1.00 C ATOM 156 ND1 HIS A 12 3.142 0.545 -5.338 1.00 1.00 N ATOM 157 CD2 HIS A 12 2.785 -1.397 -4.372 1.00 1.00 C ATOM 158 CE1 HIS A 12 3.380 -0.436 -6.222 1.00 1.00 C ATOM 159 NE2 HIS A 12 3.180 -1.645 -5.685 1.00 1.00 N ATOM 0 H HIS A 12 2.998 -1.076 -1.028 1.00 1.00 H new ATOM 0 HA HIS A 12 4.522 1.038 -2.451 1.00 1.00 H new ATOM 0 HB2 HIS A 12 1.536 0.368 -2.448 1.00 1.00 H new ATOM 0 HB3 HIS A 12 2.222 1.792 -3.204 1.00 1.00 H new ATOM 0 HD2 HIS A 12 2.535 -2.154 -3.644 1.00 1.00 H new ATOM 0 HE1 HIS A 12 3.694 -0.270 -7.242 1.00 1.00 H new ATOM 0 HE2 HIS A 12 3.292 -2.552 -6.138 1.00 1.00 H new ATOM 167 N PRO A 13 4.370 2.074 -0.079 1.00 1.00 N ATOM 168 CA PRO A 13 4.227 2.996 1.089 1.00 1.00 C ATOM 169 C PRO A 13 3.928 4.443 0.674 1.00 1.00 C ATOM 170 O PRO A 13 3.576 5.272 1.513 1.00 1.00 O ATOM 171 CB PRO A 13 5.583 2.890 1.788 1.00 1.00 C ATOM 172 CG PRO A 13 6.553 2.533 0.708 1.00 1.00 C ATOM 173 CD PRO A 13 5.777 1.710 -0.323 1.00 1.00 C ATOM 0 HA PRO A 13 3.385 2.722 1.725 1.00 1.00 H new ATOM 0 HB2 PRO A 13 5.854 3.831 2.266 1.00 1.00 H new ATOM 0 HB3 PRO A 13 5.565 2.130 2.569 1.00 1.00 H new ATOM 0 HG2 PRO A 13 6.972 3.430 0.252 1.00 1.00 H new ATOM 0 HG3 PRO A 13 7.388 1.961 1.111 1.00 1.00 H new ATOM 0 HD2 PRO A 13 6.082 1.954 -1.341 1.00 1.00 H new ATOM 0 HD3 PRO A 13 5.943 0.641 -0.188 1.00 1.00 H new ATOM 181 N GLU A 14 4.068 4.747 -0.613 1.00 1.00 N ATOM 182 CA GLU A 14 3.808 6.107 -1.097 1.00 1.00 C ATOM 183 C GLU A 14 2.308 6.377 -1.244 1.00 1.00 C ATOM 184 O GLU A 14 1.872 7.526 -1.180 1.00 1.00 O ATOM 185 CB GLU A 14 4.506 6.334 -2.443 1.00 1.00 C ATOM 186 CG GLU A 14 4.044 5.279 -3.457 1.00 1.00 C ATOM 187 CD GLU A 14 5.153 4.274 -3.699 1.00 1.00 C ATOM 188 OE1 GLU A 14 5.974 4.516 -4.562 1.00 1.00 O ATOM 189 OE2 GLU A 14 5.174 3.280 -3.006 1.00 1.00 O ATOM 0 H GLU A 14 4.355 4.084 -1.333 1.00 1.00 H new ATOM 0 HA GLU A 14 4.207 6.800 -0.356 1.00 1.00 H new ATOM 0 HB2 GLU A 14 4.279 7.333 -2.816 1.00 1.00 H new ATOM 0 HB3 GLU A 14 5.587 6.279 -2.315 1.00 1.00 H new ATOM 0 HG2 GLU A 14 3.155 4.770 -3.085 1.00 1.00 H new ATOM 0 HG3 GLU A 14 3.767 5.760 -4.395 1.00 1.00 H new ATOM 196 N ILE A 15 1.525 5.323 -1.437 1.00 1.00 N ATOM 197 CA ILE A 15 0.082 5.478 -1.586 1.00 1.00 C ATOM 198 C ILE A 15 -0.575 5.574 -0.209 1.00 1.00 C ATOM 199 O ILE A 15 -0.457 6.589 0.477 1.00 1.00 O ATOM 200 CB ILE A 15 -0.491 4.295 -2.388 1.00 1.00 C ATOM 201 CG1 ILE A 15 0.159 2.985 -1.936 1.00 1.00 C ATOM 202 CG2 ILE A 15 -0.196 4.493 -3.875 1.00 1.00 C ATOM 203 CD1 ILE A 15 -0.591 1.804 -2.554 1.00 1.00 C ATOM 0 H ILE A 15 1.859 4.361 -1.494 1.00 1.00 H new ATOM 0 HA ILE A 15 -0.130 6.397 -2.132 1.00 1.00 H new ATOM 0 HB ILE A 15 -1.567 4.249 -2.218 1.00 1.00 H new ATOM 0 HG12 ILE A 15 1.206 2.963 -2.238 1.00 1.00 H new ATOM 0 HG13 ILE A 15 0.139 2.913 -0.849 1.00 1.00 H new ATOM 0 HG21 ILE A 15 -0.602 3.655 -4.441 1.00 1.00 H new ATOM 0 HG22 ILE A 15 -0.657 5.420 -4.217 1.00 1.00 H new ATOM 0 HG23 ILE A 15 0.882 4.546 -4.028 1.00 1.00 H new ATOM 0 HD11 ILE A 15 -0.128 0.871 -2.232 1.00 1.00 H new ATOM 0 HD12 ILE A 15 -1.631 1.824 -2.230 1.00 1.00 H new ATOM 0 HD13 ILE A 15 -0.548 1.874 -3.641 1.00 1.00 H new ATOM 215 N CYS A 16 -1.251 4.515 0.203 1.00 1.00 N ATOM 216 CA CYS A 16 -1.904 4.493 1.507 1.00 1.00 C ATOM 217 C CYS A 16 -0.979 3.889 2.560 1.00 1.00 C ATOM 218 O CYS A 16 -1.242 2.804 3.074 1.00 1.00 O ATOM 219 CB CYS A 16 -3.184 3.674 1.426 1.00 1.00 C ATOM 220 SG CYS A 16 -4.408 4.566 0.437 1.00 1.00 S ATOM 0 H CYS A 16 -1.364 3.660 -0.342 1.00 1.00 H new ATOM 0 HA CYS A 16 -2.141 5.517 1.794 1.00 1.00 H new ATOM 0 HB2 CYS A 16 -2.978 2.701 0.979 1.00 1.00 H new ATOM 0 HB3 CYS A 16 -3.574 3.489 2.427 1.00 1.00 H new