USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=4 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 180:sc= 0.0472 USER MOD Single : A 9 ASN :FLIP amide:sc= -0.41 F(o=-0.97!,f=-0.41) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 HIS :FLIP no HD1:sc= -0.721 F(o=-1.9,f=-0.72) USER MOD ----------------------------------------------------------------- ATOM 21 N CYS A 3 -4.731 0.554 1.880 1.00 1.00 N ATOM 22 CA CYS A 3 -4.760 0.969 3.285 1.00 1.00 C ATOM 23 C CYS A 3 -5.063 -0.221 4.187 1.00 1.00 C ATOM 24 O CYS A 3 -4.472 -0.376 5.253 1.00 1.00 O ATOM 25 CB CYS A 3 -5.833 2.041 3.493 1.00 1.00 C ATOM 26 SG CYS A 3 -5.080 3.682 3.352 1.00 1.00 S ATOM 0 HA CYS A 3 -3.781 1.374 3.542 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -6.625 1.927 2.752 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -6.295 1.924 4.473 1.00 1.00 H new ATOM 31 N SER A 4 -6.004 -1.049 3.750 1.00 1.00 N ATOM 32 CA SER A 4 -6.409 -2.227 4.517 1.00 1.00 C ATOM 33 C SER A 4 -5.775 -3.508 3.964 1.00 1.00 C ATOM 34 O SER A 4 -6.176 -4.613 4.330 1.00 1.00 O ATOM 35 CB SER A 4 -7.933 -2.354 4.482 1.00 1.00 C ATOM 36 OG SER A 4 -8.425 -1.746 3.290 1.00 1.00 O ATOM 0 H SER A 4 -6.503 -0.929 2.868 1.00 1.00 H new ATOM 0 HA SER A 4 -6.064 -2.099 5.543 1.00 1.00 H new ATOM 0 HB2 SER A 4 -8.224 -3.404 4.516 1.00 1.00 H new ATOM 0 HB3 SER A 4 -8.370 -1.874 5.357 1.00 1.00 H new ATOM 0 HG SER A 4 -9.401 -1.826 3.261 1.00 1.00 H new ATOM 42 N ASP A 5 -4.782 -3.364 3.086 1.00 1.00 N ATOM 43 CA ASP A 5 -4.111 -4.531 2.510 1.00 1.00 C ATOM 44 C ASP A 5 -2.585 -4.388 2.593 1.00 1.00 C ATOM 45 O ASP A 5 -1.922 -3.988 1.630 1.00 1.00 O ATOM 46 CB ASP A 5 -4.552 -4.720 1.054 1.00 1.00 C ATOM 47 CG ASP A 5 -4.227 -6.129 0.584 1.00 1.00 C ATOM 48 OD1 ASP A 5 -3.098 -6.547 0.753 1.00 1.00 O ATOM 49 OD2 ASP A 5 -5.113 -6.779 0.062 1.00 1.00 O ATOM 0 H ASP A 5 -4.428 -2.464 2.761 1.00 1.00 H new ATOM 0 HA ASP A 5 -4.396 -5.411 3.086 1.00 1.00 H new ATOM 0 HB2 ASP A 5 -5.623 -4.537 0.964 1.00 1.00 H new ATOM 0 HB3 ASP A 5 -4.050 -3.992 0.417 1.00 1.00 H new ATOM 54 N PRO A 6 -2.023 -4.719 3.728 1.00 1.00 N ATOM 55 CA PRO A 6 -0.548 -4.645 3.955 1.00 1.00 C ATOM 56 C PRO A 6 0.219 -5.585 3.025 1.00 1.00 C ATOM 57 O PRO A 6 1.452 -5.601 3.019 1.00 1.00 O ATOM 58 CB PRO A 6 -0.375 -5.062 5.422 1.00 1.00 C ATOM 59 CG PRO A 6 -1.729 -4.940 6.042 1.00 1.00 C ATOM 60 CD PRO A 6 -2.730 -5.201 4.923 1.00 1.00 C ATOM 0 HA PRO A 6 -0.152 -3.651 3.747 1.00 1.00 H new ATOM 0 HB2 PRO A 6 -0.001 -6.083 5.497 1.00 1.00 H new ATOM 0 HB3 PRO A 6 0.346 -4.421 5.928 1.00 1.00 H new ATOM 0 HG2 PRO A 6 -1.853 -5.659 6.852 1.00 1.00 H new ATOM 0 HG3 PRO A 6 -1.874 -3.948 6.471 1.00 1.00 H new ATOM 0 HD2 PRO A 6 -2.981 -6.259 4.844 1.00 1.00 H new ATOM 0 HD3 PRO A 6 -3.664 -4.663 5.084 1.00 1.00 H new ATOM 68 N ARG A 7 -0.520 -6.369 2.246 1.00 1.00 N ATOM 69 CA ARG A 7 0.098 -7.311 1.321 1.00 1.00 C ATOM 70 C ARG A 7 0.283 -6.684 -0.066 1.00 1.00 C ATOM 71 O ARG A 7 0.834 -7.316 -0.970 1.00 1.00 O ATOM 72 CB ARG A 7 -0.766 -8.576 1.218 1.00 1.00 C ATOM 73 CG ARG A 7 -1.226 -9.008 2.617 1.00 1.00 C ATOM 74 CD ARG A 7 -1.387 -10.529 2.655 1.00 1.00 C ATOM 75 NE ARG A 7 -0.090 -11.169 2.433 1.00 1.00 N ATOM 76 CZ ARG A 7 0.038 -12.475 2.344 1.00 1.00 C ATOM 77 NH1 ARG A 7 -0.982 -13.241 2.488 1.00 1.00 N ATOM 78 NH2 ARG A 7 1.195 -12.985 2.124 1.00 1.00 N ATOM 0 H ARG A 7 -1.540 -6.371 2.237 1.00 1.00 H new ATOM 0 HA ARG A 7 1.084 -7.574 1.705 1.00 1.00 H new ATOM 0 HB2 ARG A 7 -1.632 -8.385 0.584 1.00 1.00 H new ATOM 0 HB3 ARG A 7 -0.197 -9.379 0.748 1.00 1.00 H new ATOM 0 HG2 ARG A 7 -0.499 -8.690 3.365 1.00 1.00 H new ATOM 0 HG3 ARG A 7 -2.171 -8.525 2.866 1.00 1.00 H new ATOM 0 HD2 ARG A 7 -1.795 -10.837 3.618 1.00 1.00 H new ATOM 0 HD3 ARG A 7 -2.096 -10.848 1.891 1.00 1.00 H new ATOM 0 HE ARG A 7 0.741 -10.584 2.344 1.00 1.00 H new ATOM 0 HH11 ARG A 7 -1.901 -12.838 2.673 1.00 1.00 H new ATOM 0 HH12 ARG A 7 -0.874 -14.253 2.417 1.00 1.00 H new ATOM 0 HH21 ARG A 7 2.008 -12.378 2.019 1.00 1.00 H new ATOM 0 HH22 ARG A 7 1.301 -13.997 2.054 1.00 1.00 H new ATOM 103 N ASN A 9 1.084 -2.963 -0.297 1.00 1.00 N ATOM 104 CA ASN A 9 2.045 -1.866 -0.124 1.00 1.00 C ATOM 105 C ASN A 9 3.429 -2.235 -0.673 1.00 1.00 C ATOM 106 O ASN A 9 3.943 -3.326 -0.418 1.00 1.00 O ATOM 107 CB ASN A 9 2.136 -1.485 1.364 1.00 1.00 C ATOM 108 CG ASN A 9 3.260 -2.246 2.061 1.00 1.00 C ATOM 109 OD1 ASN A 9 4.490 -1.857 1.914 1.00 1.00 O flip ATOM 110 ND2 ASN A 9 3.009 -3.218 2.763 1.00 1.00 N flip ATOM 0 HA ASN A 9 1.689 -1.008 -0.694 1.00 1.00 H new ATOM 0 HB2 ASN A 9 2.307 -0.413 1.458 1.00 1.00 H new ATOM 0 HB3 ASN A 9 1.188 -1.701 1.856 1.00 1.00 H new ATOM 0 HD21 ASN A 9 2.044 -3.526 2.881 1.00 1.00 H new ATOM 0 HD22 ASN A 9 3.765 -3.719 3.230 1.00 1.00 H new ATOM 117 N TYR A 10 4.018 -1.319 -1.437 1.00 1.00 N ATOM 118 CA TYR A 10 5.330 -1.547 -2.024 1.00 1.00 C ATOM 119 C TYR A 10 6.433 -1.052 -1.088 1.00 1.00 C ATOM 120 O TYR A 10 6.196 -0.813 0.095 1.00 1.00 O ATOM 121 CB TYR A 10 5.438 -0.829 -3.378 1.00 1.00 C ATOM 122 CG TYR A 10 4.069 -0.411 -3.863 1.00 1.00 C ATOM 123 CD1 TYR A 10 3.071 -1.372 -4.059 1.00 1.00 C ATOM 124 CD2 TYR A 10 3.804 0.937 -4.123 1.00 1.00 C ATOM 125 CE1 TYR A 10 1.808 -0.986 -4.514 1.00 1.00 C ATOM 126 CE2 TYR A 10 2.537 1.324 -4.580 1.00 1.00 C ATOM 127 CZ TYR A 10 1.542 0.360 -4.774 1.00 1.00 C ATOM 128 OH TYR A 10 0.296 0.734 -5.225 1.00 1.00 O ATOM 0 H TYR A 10 3.606 -0.414 -1.662 1.00 1.00 H new ATOM 0 HA TYR A 10 5.454 -2.619 -2.176 1.00 1.00 H new ATOM 0 HB2 TYR A 10 6.080 0.047 -3.282 1.00 1.00 H new ATOM 0 HB3 TYR A 10 5.905 -1.488 -4.110 1.00 1.00 H new ATOM 0 HD1 TYR A 10 3.277 -2.413 -3.858 1.00 1.00 H new ATOM 0 HD2 TYR A 10 4.574 1.679 -3.972 1.00 1.00 H new ATOM 0 HE1 TYR A 10 1.038 -1.728 -4.665 1.00 1.00 H new ATOM 0 HE2 TYR A 10 2.329 2.364 -4.782 1.00 1.00 H new ATOM 0 HH TYR A 10 0.274 1.705 -5.357 1.00 1.00 H new ATOM 138 N ASP A 11 7.632 -0.898 -1.634 1.00 1.00 N ATOM 139 CA ASP A 11 8.774 -0.433 -0.850 1.00 1.00 C ATOM 140 C ASP A 11 8.642 1.050 -0.495 1.00 1.00 C ATOM 141 O ASP A 11 9.358 1.560 0.369 1.00 1.00 O ATOM 142 CB ASP A 11 10.060 -0.672 -1.647 1.00 1.00 C ATOM 143 CG ASP A 11 10.784 -1.898 -1.120 1.00 1.00 C ATOM 144 OD1 ASP A 11 10.282 -2.987 -1.310 1.00 1.00 O ATOM 145 OD2 ASP A 11 11.833 -1.735 -0.530 1.00 1.00 O ATOM 0 H ASP A 11 7.841 -1.087 -2.614 1.00 1.00 H new ATOM 0 HA ASP A 11 8.806 -0.993 0.084 1.00 1.00 H new ATOM 0 HB2 ASP A 11 9.823 -0.807 -2.702 1.00 1.00 H new ATOM 0 HB3 ASP A 11 10.709 0.201 -1.575 1.00 1.00 H new ATOM 150 N HIS A 12 7.730 1.732 -1.168 1.00 1.00 N ATOM 151 CA HIS A 12 7.509 3.158 -0.923 1.00 1.00 C ATOM 152 C HIS A 12 6.206 3.635 -1.568 1.00 1.00 C ATOM 153 O HIS A 12 6.219 4.377 -2.552 1.00 1.00 O ATOM 154 CB HIS A 12 8.692 3.971 -1.464 1.00 1.00 C ATOM 155 CG HIS A 12 8.952 3.602 -2.894 1.00 1.00 C ATOM 156 ND1 HIS A 12 8.271 2.801 -3.770 1.00 1.00 N flip ATOM 157 CD2 HIS A 12 10.047 4.080 -3.590 1.00 1.00 C flip ATOM 158 CE1 HIS A 12 8.930 2.774 -4.993 1.00 1.00 C flip ATOM 159 NE2 HIS A 12 9.997 3.564 -4.831 1.00 1.00 N flip ATOM 0 H HIS A 12 7.130 1.328 -1.887 1.00 1.00 H new ATOM 0 HA HIS A 12 7.428 3.310 0.153 1.00 1.00 H new ATOM 0 HB2 HIS A 12 8.478 5.037 -1.387 1.00 1.00 H new ATOM 0 HB3 HIS A 12 9.581 3.781 -0.863 1.00 1.00 H new ATOM 0 HD2 HIS A 12 10.805 4.747 -3.207 1.00 1.00 H new ATOM 0 HE1 HIS A 12 8.643 2.232 -5.882 1.00 1.00 H new ATOM 0 HE2 HIS A 12 10.687 3.752 -5.558 1.00 1.00 H new ATOM 167 N PRO A 13 5.085 3.229 -1.030 1.00 1.00 N ATOM 168 CA PRO A 13 3.756 3.625 -1.559 1.00 1.00 C ATOM 169 C PRO A 13 3.289 4.966 -0.990 1.00 1.00 C ATOM 170 O PRO A 13 3.728 5.388 0.082 1.00 1.00 O ATOM 171 CB PRO A 13 2.844 2.490 -1.100 1.00 1.00 C ATOM 172 CG PRO A 13 3.471 1.949 0.151 1.00 1.00 C ATOM 173 CD PRO A 13 4.957 2.341 0.136 1.00 1.00 C ATOM 0 HA PRO A 13 3.764 3.765 -2.640 1.00 1.00 H new ATOM 0 HB2 PRO A 13 1.834 2.852 -0.907 1.00 1.00 H new ATOM 0 HB3 PRO A 13 2.765 1.717 -1.865 1.00 1.00 H new ATOM 0 HG2 PRO A 13 2.977 2.356 1.033 1.00 1.00 H new ATOM 0 HG3 PRO A 13 3.362 0.865 0.196 1.00 1.00 H new ATOM 0 HD2 PRO A 13 5.244 2.849 1.057 1.00 1.00 H new ATOM 0 HD3 PRO A 13 5.599 1.465 0.042 1.00 1.00 H new ATOM 181 N GLU A 14 2.393 5.621 -1.710 1.00 1.00 N ATOM 182 CA GLU A 14 1.859 6.901 -1.284 1.00 1.00 C ATOM 183 C GLU A 14 0.918 6.716 -0.096 1.00 1.00 C ATOM 184 O GLU A 14 0.513 5.596 0.233 1.00 1.00 O ATOM 185 CB GLU A 14 1.092 7.549 -2.444 1.00 1.00 C ATOM 186 CG GLU A 14 1.821 7.285 -3.773 1.00 1.00 C ATOM 187 CD GLU A 14 1.289 6.017 -4.424 1.00 1.00 C ATOM 188 OE1 GLU A 14 1.810 4.958 -4.131 1.00 1.00 O ATOM 189 OE2 GLU A 14 0.363 6.120 -5.208 1.00 1.00 O ATOM 0 H GLU A 14 2.019 5.284 -2.597 1.00 1.00 H new ATOM 0 HA GLU A 14 2.687 7.544 -0.984 1.00 1.00 H new ATOM 0 HB2 GLU A 14 0.080 7.148 -2.490 1.00 1.00 H new ATOM 0 HB3 GLU A 14 1.002 8.622 -2.276 1.00 1.00 H new ATOM 0 HG2 GLU A 14 1.684 8.132 -4.445 1.00 1.00 H new ATOM 0 HG3 GLU A 14 2.892 7.189 -3.595 1.00 1.00 H new ATOM 196 N ILE A 15 0.558 7.820 0.533 1.00 1.00 N ATOM 197 CA ILE A 15 -0.354 7.781 1.678 1.00 1.00 C ATOM 198 C ILE A 15 -1.752 7.347 1.217 1.00 1.00 C ATOM 199 O ILE A 15 -2.738 8.059 1.395 1.00 1.00 O ATOM 200 CB ILE A 15 -0.422 9.157 2.353 1.00 1.00 C ATOM 201 CG1 ILE A 15 0.989 9.622 2.725 1.00 1.00 C ATOM 202 CG2 ILE A 15 -1.261 9.063 3.631 1.00 1.00 C ATOM 203 CD1 ILE A 15 1.608 10.390 1.556 1.00 1.00 C ATOM 0 H ILE A 15 0.878 8.754 0.277 1.00 1.00 H new ATOM 0 HA ILE A 15 0.021 7.058 2.403 1.00 1.00 H new ATOM 0 HB ILE A 15 -0.875 9.867 1.662 1.00 1.00 H new ATOM 0 HG12 ILE A 15 0.951 10.258 3.610 1.00 1.00 H new ATOM 0 HG13 ILE A 15 1.610 8.762 2.977 1.00 1.00 H new ATOM 0 HG21 ILE A 15 -1.308 10.042 4.108 1.00 1.00 H new ATOM 0 HG22 ILE A 15 -2.269 8.733 3.381 1.00 1.00 H new ATOM 0 HG23 ILE A 15 -0.804 8.347 4.314 1.00 1.00 H new ATOM 0 HD11 ILE A 15 2.612 10.718 1.827 1.00 1.00 H new ATOM 0 HD12 ILE A 15 1.662 9.741 0.682 1.00 1.00 H new ATOM 0 HD13 ILE A 15 0.992 11.259 1.325 1.00 1.00 H new ATOM 215 N CYS A 16 -1.817 6.171 0.604 1.00 1.00 N ATOM 216 CA CYS A 16 -3.081 5.632 0.096 1.00 1.00 C ATOM 217 C CYS A 16 -3.592 6.445 -1.079 1.00 1.00 C ATOM 218 O CYS A 16 -3.791 5.913 -2.168 1.00 1.00 O ATOM 219 CB CYS A 16 -4.140 5.598 1.202 1.00 1.00 C ATOM 220 SG CYS A 16 -4.767 3.909 1.371 1.00 1.00 S ATOM 0 H CYS A 16 -1.010 5.568 0.445 1.00 1.00 H new ATOM 0 HA CYS A 16 -2.890 4.614 -0.244 1.00 1.00 H new ATOM 0 HB2 CYS A 16 -3.710 5.935 2.145 1.00 1.00 H new ATOM 0 HB3 CYS A 16 -4.956 6.280 0.962 1.00 1.00 H new