USER MOD reduce.3.24.130724 H: found=0, std=0, add=78, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 78 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= 0.0126 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 CYS SG : rot 180:sc= -0.0193 USER MOD Single : A 11 THR OG1 : rot -71:sc= 1.06 USER MOD Single : A 12 ASN : amide:sc= -0.441 K(o=-0.44,f=-1.5) USER MOD ----------------------------------------------------------------- ATOM 20 N CYS A 3 -2.834 3.069 0.250 1.00 0.00 N ATOM 21 CA CYS A 3 -2.106 2.837 1.547 1.00 0.00 C ATOM 22 C CYS A 3 -3.051 2.661 2.750 1.00 0.00 C ATOM 23 O CYS A 3 -2.702 2.020 3.724 1.00 0.00 O ATOM 24 CB CYS A 3 -1.187 4.043 1.773 1.00 0.00 C ATOM 25 SG CYS A 3 -0.290 4.258 3.332 1.00 0.00 S ATOM 0 HA CYS A 3 -1.545 1.906 1.471 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.443 4.030 0.977 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.793 4.937 1.628 1.00 0.00 H new ATOM 30 N SER A 4 -4.218 3.240 2.638 1.00 0.00 N ATOM 31 CA SER A 4 -5.243 3.163 3.726 1.00 0.00 C ATOM 32 C SER A 4 -6.169 1.944 3.564 1.00 0.00 C ATOM 33 O SER A 4 -7.236 1.903 4.146 1.00 0.00 O ATOM 34 CB SER A 4 -6.056 4.475 3.698 1.00 0.00 C ATOM 35 OG SER A 4 -6.640 4.511 2.402 1.00 0.00 O ATOM 0 H SER A 4 -4.511 3.775 1.821 1.00 0.00 H new ATOM 0 HA SER A 4 -4.742 3.039 4.686 1.00 0.00 H new ATOM 0 HB2 SER A 4 -6.819 4.485 4.476 1.00 0.00 H new ATOM 0 HB3 SER A 4 -5.416 5.341 3.868 1.00 0.00 H new ATOM 0 HG SER A 4 -7.179 5.324 2.309 1.00 0.00 H new ATOM 41 N TYR A 5 -5.730 0.991 2.779 1.00 0.00 N ATOM 42 CA TYR A 5 -6.543 -0.245 2.539 1.00 0.00 C ATOM 43 C TYR A 5 -5.645 -1.459 2.876 1.00 0.00 C ATOM 44 O TYR A 5 -4.609 -1.606 2.258 1.00 0.00 O ATOM 45 CB TYR A 5 -6.963 -0.260 1.061 1.00 0.00 C ATOM 46 CG TYR A 5 -7.993 -1.363 0.755 1.00 0.00 C ATOM 47 CD1 TYR A 5 -9.165 -1.458 1.485 1.00 0.00 C ATOM 48 CD2 TYR A 5 -7.772 -2.273 -0.261 1.00 0.00 C ATOM 49 CE1 TYR A 5 -10.092 -2.440 1.206 1.00 0.00 C ATOM 50 CE2 TYR A 5 -8.701 -3.254 -0.540 1.00 0.00 C ATOM 51 CZ TYR A 5 -9.866 -3.344 0.191 1.00 0.00 C ATOM 52 OH TYR A 5 -10.793 -4.326 -0.090 1.00 0.00 O ATOM 0 H TYR A 5 -4.836 1.016 2.289 1.00 0.00 H new ATOM 0 HA TYR A 5 -7.441 -0.277 3.156 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -7.384 0.710 0.796 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -6.081 -0.407 0.437 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -9.356 -0.755 2.282 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -6.863 -2.216 -0.842 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -11.001 -2.501 1.787 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -8.514 -3.957 -1.338 1.00 0.00 H new ATOM 0 HH TYR A 5 -10.472 -4.875 -0.836 1.00 0.00 H new ATOM 62 N PRO A 6 -6.040 -2.291 3.821 1.00 0.00 N ATOM 63 CA PRO A 6 -5.146 -3.336 4.406 1.00 0.00 C ATOM 64 C PRO A 6 -4.361 -4.197 3.388 1.00 0.00 C ATOM 65 O PRO A 6 -3.161 -4.312 3.547 1.00 0.00 O ATOM 66 CB PRO A 6 -6.047 -4.203 5.299 1.00 0.00 C ATOM 67 CG PRO A 6 -7.448 -3.575 5.297 1.00 0.00 C ATOM 68 CD PRO A 6 -7.407 -2.313 4.424 1.00 0.00 C ATOM 0 HA PRO A 6 -4.348 -2.839 4.958 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.086 -5.226 4.925 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -5.650 -4.249 6.313 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -8.181 -4.282 4.909 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -7.754 -3.325 6.313 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -8.176 -2.344 3.652 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.588 -1.418 5.019 1.00 0.00 H new ATOM 76 N PRO A 7 -4.999 -4.776 2.389 1.00 0.00 N ATOM 77 CA PRO A 7 -4.288 -5.646 1.404 1.00 0.00 C ATOM 78 C PRO A 7 -3.265 -4.824 0.609 1.00 0.00 C ATOM 79 O PRO A 7 -2.207 -5.324 0.280 1.00 0.00 O ATOM 80 CB PRO A 7 -5.372 -6.241 0.527 1.00 0.00 C ATOM 81 CG PRO A 7 -6.622 -5.404 0.744 1.00 0.00 C ATOM 82 CD PRO A 7 -6.460 -4.667 2.085 1.00 0.00 C ATOM 0 HA PRO A 7 -3.714 -6.440 1.883 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -5.073 -6.225 -0.521 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.554 -7.283 0.791 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -6.753 -4.692 -0.071 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -7.509 -6.037 0.760 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -6.774 -3.626 2.008 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -7.065 -5.126 2.867 1.00 0.00 H new ATOM 90 N CYS A 8 -3.600 -3.588 0.322 1.00 0.00 N ATOM 91 CA CYS A 8 -2.643 -2.731 -0.444 1.00 0.00 C ATOM 92 C CYS A 8 -1.467 -2.354 0.457 1.00 0.00 C ATOM 93 O CYS A 8 -0.333 -2.306 0.026 1.00 0.00 O ATOM 94 CB CYS A 8 -3.312 -1.442 -0.917 1.00 0.00 C ATOM 95 SG CYS A 8 -4.580 -1.503 -2.205 1.00 0.00 S ATOM 0 H CYS A 8 -4.480 -3.142 0.581 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.305 -3.298 -1.311 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.760 -0.969 -0.043 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.523 -0.778 -1.270 1.00 0.00 H new ATOM 0 HG CYS A 8 -5.010 -0.301 -2.448 1.00 0.00 H new ATOM 100 N PHE A 9 -1.788 -2.098 1.698 1.00 0.00 N ATOM 101 CA PHE A 9 -0.743 -1.716 2.686 1.00 0.00 C ATOM 102 C PHE A 9 0.146 -2.941 2.965 1.00 0.00 C ATOM 103 O PHE A 9 1.298 -2.802 3.325 1.00 0.00 O ATOM 104 CB PHE A 9 -1.442 -1.242 3.970 1.00 0.00 C ATOM 105 CG PHE A 9 -0.371 -0.690 4.920 1.00 0.00 C ATOM 106 CD1 PHE A 9 0.072 0.603 4.744 1.00 0.00 C ATOM 107 CD2 PHE A 9 0.168 -1.457 5.938 1.00 0.00 C ATOM 108 CE1 PHE A 9 1.039 1.127 5.568 1.00 0.00 C ATOM 109 CE2 PHE A 9 1.140 -0.929 6.764 1.00 0.00 C ATOM 110 CZ PHE A 9 1.576 0.366 6.576 1.00 0.00 C ATOM 0 H PHE A 9 -2.737 -2.138 2.070 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.116 -0.910 2.304 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.180 -0.473 3.740 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -1.978 -2.068 4.439 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.344 1.209 3.953 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -0.173 -2.471 6.087 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.378 2.142 5.422 1.00 0.00 H new ATOM 0 HE2 PHE A 9 1.559 -1.530 7.557 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.338 0.780 7.220 1.00 0.00 H new ATOM 120 N ALA A 10 -0.425 -4.109 2.784 1.00 0.00 N ATOM 121 CA ALA A 10 0.326 -5.379 3.021 1.00 0.00 C ATOM 122 C ALA A 10 1.486 -5.535 2.027 1.00 0.00 C ATOM 123 O ALA A 10 2.430 -6.249 2.308 1.00 0.00 O ATOM 124 CB ALA A 10 -0.639 -6.566 2.879 1.00 0.00 C ATOM 0 H ALA A 10 -1.390 -4.235 2.479 1.00 0.00 H new ATOM 0 HA ALA A 10 0.746 -5.352 4.026 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -0.098 -7.497 3.051 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -1.441 -6.472 3.611 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -1.063 -6.572 1.875 1.00 0.00 H new ATOM 130 N THR A 11 1.391 -4.866 0.900 1.00 0.00 N ATOM 131 CA THR A 11 2.484 -4.962 -0.122 1.00 0.00 C ATOM 132 C THR A 11 3.522 -3.871 0.170 1.00 0.00 C ATOM 133 O THR A 11 4.662 -3.982 -0.238 1.00 0.00 O ATOM 134 CB THR A 11 1.904 -4.764 -1.553 1.00 0.00 C ATOM 135 OG1 THR A 11 1.320 -3.470 -1.586 1.00 0.00 O ATOM 136 CG2 THR A 11 0.732 -5.724 -1.825 1.00 0.00 C ATOM 0 H THR A 11 0.610 -4.262 0.645 1.00 0.00 H new ATOM 0 HA THR A 11 2.948 -5.947 -0.070 1.00 0.00 H new ATOM 0 HB THR A 11 2.706 -4.925 -2.274 1.00 0.00 H new ATOM 0 HG1 THR A 11 0.499 -3.468 -1.050 1.00 0.00 H new ATOM 0 HG21 THR A 11 0.352 -5.558 -2.833 1.00 0.00 H new ATOM 0 HG22 THR A 11 1.076 -6.754 -1.732 1.00 0.00 H new ATOM 0 HG23 THR A 11 -0.063 -5.541 -1.103 1.00 0.00 H new ATOM 144 N ASN A 12 3.089 -2.848 0.870 1.00 0.00 N ATOM 145 CA ASN A 12 3.989 -1.718 1.232 1.00 0.00 C ATOM 146 C ASN A 12 3.668 -1.346 2.699 1.00 0.00 C ATOM 147 O ASN A 12 3.030 -0.344 2.965 1.00 0.00 O ATOM 148 CB ASN A 12 3.702 -0.557 0.267 1.00 0.00 C ATOM 149 CG ASN A 12 4.669 0.615 0.525 1.00 0.00 C ATOM 150 OD1 ASN A 12 4.736 1.180 1.599 1.00 0.00 O ATOM 151 ND2 ASN A 12 5.447 1.011 -0.445 1.00 0.00 N ATOM 0 H ASN A 12 2.132 -2.752 1.209 1.00 0.00 H new ATOM 0 HA ASN A 12 5.047 -1.969 1.150 1.00 0.00 H new ATOM 0 HB2 ASN A 12 3.804 -0.899 -0.763 1.00 0.00 H new ATOM 0 HB3 ASN A 12 2.673 -0.220 0.391 1.00 0.00 H new ATOM 0 HD21 ASN A 12 6.097 1.783 -0.295 1.00 0.00 H new ATOM 0 HD22 ASN A 12 5.405 0.549 -1.353 1.00 0.00 H new ATOM 158 N PRO A 13 4.117 -2.170 3.622 1.00 0.00 N ATOM 159 CA PRO A 13 3.985 -1.880 5.079 1.00 0.00 C ATOM 160 C PRO A 13 4.820 -0.644 5.455 1.00 0.00 C ATOM 161 O PRO A 13 4.671 -0.085 6.525 1.00 0.00 O ATOM 162 CB PRO A 13 4.454 -3.144 5.803 1.00 0.00 C ATOM 163 CG PRO A 13 4.980 -4.122 4.737 1.00 0.00 C ATOM 164 CD PRO A 13 4.799 -3.473 3.356 1.00 0.00 C ATOM 0 HA PRO A 13 2.960 -1.643 5.363 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.237 -2.905 6.523 1.00 0.00 H new ATOM 0 HB3 PRO A 13 3.633 -3.592 6.362 1.00 0.00 H new ATOM 0 HG2 PRO A 13 6.031 -4.349 4.915 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.437 -5.066 4.787 1.00 0.00 H new ATOM 0 HD2 PRO A 13 5.759 -3.321 2.863 1.00 0.00 H new ATOM 0 HD3 PRO A 13 4.200 -4.104 2.700 1.00 0.00 H new ATOM 172 N ASP A 14 5.676 -0.266 4.540 1.00 0.00 N ATOM 173 CA ASP A 14 6.570 0.911 4.726 1.00 0.00 C ATOM 174 C ASP A 14 5.799 2.240 4.603 1.00 0.00 C ATOM 175 O ASP A 14 6.380 3.289 4.808 1.00 0.00 O ATOM 176 CB ASP A 14 7.684 0.807 3.659 1.00 0.00 C ATOM 177 CG ASP A 14 8.676 1.979 3.780 1.00 0.00 C ATOM 178 OD1 ASP A 14 9.461 1.934 4.713 1.00 0.00 O ATOM 179 OD2 ASP A 14 8.591 2.855 2.933 1.00 0.00 O ATOM 0 H ASP A 14 5.793 -0.741 3.645 1.00 0.00 H new ATOM 0 HA ASP A 14 6.996 0.906 5.729 1.00 0.00 H new ATOM 0 HB2 ASP A 14 8.216 -0.137 3.774 1.00 0.00 H new ATOM 0 HB3 ASP A 14 7.240 0.803 2.664 1.00 0.00 H new ATOM 184 N CYS A 15 4.526 2.181 4.285 1.00 0.00 N ATOM 185 CA CYS A 15 3.743 3.448 4.152 1.00 0.00 C ATOM 186 C CYS A 15 3.144 3.861 5.508 1.00 0.00 C ATOM 187 O CYS A 15 2.396 4.813 5.618 1.00 0.00 O ATOM 188 CB CYS A 15 2.618 3.239 3.107 1.00 0.00 C ATOM 189 SG CYS A 15 1.607 4.710 2.803 1.00 0.00 S ATOM 0 H CYS A 15 4.003 1.322 4.114 1.00 0.00 H new ATOM 0 HA CYS A 15 4.406 4.248 3.821 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.066 2.919 2.166 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.970 2.430 3.444 1.00 0.00 H new