USER MOD reduce.3.24.130724 H: found=0, std=0, add=108, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 107 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 NoAdj-H: A 1 CYS H1 : A 1 CYS N : A 9 ASP CG :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 9 ASP CG :(NH2R) USER MOD Single : A 1 CYS N :NH3+ -175:sc= 0 (180deg=-0.0296) USER MOD Single : A 6 SER OG : rot 55:sc= 0.202 USER MOD Single : A 7 CYS SG : rot -25:sc= 0.0912 USER MOD Single : A 8 ASN : amide:sc= 0.114 K(o=0.11,f=-0.62) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -2.729 6.159 -3.065 1.00 0.00 N ATOM 2 CA CYS A 1 -4.084 6.772 -2.960 1.00 0.00 C ATOM 3 C CYS A 1 -5.360 5.875 -3.185 1.00 0.00 C ATOM 4 O CYS A 1 -6.471 6.406 -3.099 1.00 0.00 O ATOM 5 CB CYS A 1 -4.058 7.960 -3.965 1.00 0.00 C ATOM 6 SG CYS A 1 -3.411 9.478 -3.243 1.00 0.00 S ATOM 0 H3 CYS A 1 -2.008 6.863 -2.807 1.00 0.00 H new ATOM 0 HA CYS A 1 -4.225 7.037 -1.912 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -3.450 7.686 -4.827 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -5.068 8.141 -4.332 1.00 0.00 H new ATOM 11 N LEU A 2 -5.259 4.569 -3.484 1.00 0.00 N ATOM 12 CA LEU A 2 -6.444 3.718 -3.823 1.00 0.00 C ATOM 13 C LEU A 2 -7.127 3.009 -2.595 1.00 0.00 C ATOM 14 O LEU A 2 -6.708 3.158 -1.444 1.00 0.00 O ATOM 15 CB LEU A 2 -6.047 2.855 -5.073 1.00 0.00 C ATOM 16 CG LEU A 2 -5.694 1.351 -4.936 1.00 0.00 C ATOM 17 CD1 LEU A 2 -5.305 0.795 -6.313 1.00 0.00 C ATOM 18 CD2 LEU A 2 -4.549 1.093 -3.958 1.00 0.00 C ATOM 0 H LEU A 2 -4.372 4.066 -3.502 1.00 0.00 H new ATOM 0 HA LEU A 2 -7.300 4.324 -4.118 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -6.872 2.924 -5.782 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -5.188 3.342 -5.535 1.00 0.00 H new ATOM 0 HG LEU A 2 -6.579 0.850 -4.542 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -5.056 -0.262 -6.221 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -6.141 0.912 -7.002 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -4.441 1.339 -6.694 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -4.349 0.023 -3.906 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -3.654 1.613 -4.300 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -4.826 1.459 -2.969 1.00 0.00 H new ATOM 30 N GLY A 3 -8.205 2.245 -2.838 1.00 0.00 N ATOM 31 CA GLY A 3 -8.926 1.493 -1.761 1.00 0.00 C ATOM 32 C GLY A 3 -8.611 -0.010 -1.565 1.00 0.00 C ATOM 33 O GLY A 3 -8.531 -0.476 -0.430 1.00 0.00 O ATOM 0 H GLY A 3 -8.608 2.123 -3.767 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -8.728 1.998 -0.816 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -9.995 1.584 -1.953 1.00 0.00 H new ATOM 37 N ILE A 4 -8.489 -0.784 -2.651 1.00 0.00 N ATOM 38 CA ILE A 4 -8.330 -2.271 -2.608 1.00 0.00 C ATOM 39 C ILE A 4 -6.878 -2.842 -2.364 1.00 0.00 C ATOM 40 O ILE A 4 -6.345 -3.694 -3.080 1.00 0.00 O ATOM 41 CB ILE A 4 -9.075 -2.911 -3.829 1.00 0.00 C ATOM 42 CG1 ILE A 4 -8.747 -2.484 -5.293 1.00 0.00 C ATOM 43 CG2 ILE A 4 -10.616 -2.930 -3.659 1.00 0.00 C ATOM 44 CD1 ILE A 4 -7.257 -2.322 -5.631 1.00 0.00 C ATOM 0 H ILE A 4 -8.496 -0.408 -3.599 1.00 0.00 H new ATOM 0 HA ILE A 4 -8.809 -2.588 -1.682 1.00 0.00 H new ATOM 0 HB ILE A 4 -8.620 -3.899 -3.756 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -9.174 -3.224 -5.970 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -9.250 -1.538 -5.496 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -11.073 -3.385 -4.537 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -10.877 -3.509 -2.773 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -10.982 -1.910 -3.547 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -7.151 -2.024 -6.674 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -6.819 -1.558 -4.989 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -6.742 -3.269 -5.471 1.00 0.00 H new ATOM 56 N GLY A 5 -6.286 -2.415 -1.260 1.00 0.00 N ATOM 57 CA GLY A 5 -4.990 -2.945 -0.751 1.00 0.00 C ATOM 58 C GLY A 5 -4.786 -2.835 0.775 1.00 0.00 C ATOM 59 O GLY A 5 -5.608 -2.277 1.504 1.00 0.00 O ATOM 0 H GLY A 5 -6.681 -1.682 -0.671 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -4.908 -3.993 -1.037 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -4.179 -2.414 -1.249 1.00 0.00 H new ATOM 63 N SER A 6 -3.673 -3.393 1.267 1.00 0.00 N ATOM 64 CA SER A 6 -3.387 -3.458 2.736 1.00 0.00 C ATOM 65 C SER A 6 -2.050 -2.777 3.193 1.00 0.00 C ATOM 66 O SER A 6 -1.227 -3.402 3.868 1.00 0.00 O ATOM 67 CB SER A 6 -3.504 -4.950 3.148 1.00 0.00 C ATOM 68 OG SER A 6 -2.391 -5.720 2.682 1.00 0.00 O ATOM 0 H SER A 6 -2.947 -3.810 0.684 1.00 0.00 H new ATOM 0 HA SER A 6 -4.121 -2.852 3.267 1.00 0.00 H new ATOM 0 HB2 SER A 6 -3.567 -5.023 4.234 1.00 0.00 H new ATOM 0 HB3 SER A 6 -4.428 -5.367 2.746 1.00 0.00 H new ATOM 0 HG SER A 6 -1.557 -5.317 3.002 1.00 0.00 H new ATOM 74 N CYS A 7 -1.847 -1.489 2.856 1.00 0.00 N ATOM 75 CA CYS A 7 -0.677 -0.680 3.320 1.00 0.00 C ATOM 76 C CYS A 7 -0.947 0.850 3.080 1.00 0.00 C ATOM 77 O CYS A 7 -2.005 1.345 3.478 1.00 0.00 O ATOM 78 CB CYS A 7 0.674 -1.266 2.810 1.00 0.00 C ATOM 79 SG CYS A 7 0.696 -1.524 1.025 1.00 0.00 S ATOM 0 H CYS A 7 -2.485 -0.969 2.253 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.558 -0.757 4.401 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.484 -0.591 3.085 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.866 -2.214 3.312 1.00 0.00 H new ATOM 0 HG CYS A 7 -0.521 -1.671 0.593 1.00 0.00 H new ATOM 84 N ASN A 8 -0.028 1.625 2.470 1.00 0.00 N ATOM 85 CA ASN A 8 -0.225 3.081 2.216 1.00 0.00 C ATOM 86 C ASN A 8 0.544 3.532 0.929 1.00 0.00 C ATOM 87 O ASN A 8 1.724 3.214 0.735 1.00 0.00 O ATOM 88 CB ASN A 8 0.167 3.881 3.491 1.00 0.00 C ATOM 89 CG ASN A 8 -0.171 5.372 3.458 1.00 0.00 C ATOM 90 OD1 ASN A 8 0.695 6.222 3.313 1.00 0.00 O ATOM 91 ND2 ASN A 8 -1.421 5.745 3.566 1.00 0.00 N ATOM 0 H ASN A 8 0.869 1.270 2.138 1.00 0.00 H new ATOM 0 HA ASN A 8 -1.276 3.290 2.014 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -0.332 3.431 4.349 1.00 0.00 H new ATOM 0 HB3 ASN A 8 1.239 3.772 3.653 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -1.663 6.735 3.529 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -2.153 5.045 3.687 1.00 0.00 H new ATOM 98 N ASP A 9 -0.168 4.289 0.082 1.00 0.00 N ATOM 99 CA ASP A 9 0.367 4.850 -1.189 1.00 0.00 C ATOM 100 C ASP A 9 1.143 6.190 -1.029 1.00 0.00 C ATOM 101 O ASP A 9 2.299 6.260 -1.458 1.00 0.00 O ATOM 102 CB ASP A 9 -0.724 4.916 -2.305 1.00 0.00 C ATOM 103 CG ASP A 9 -2.079 5.626 -2.019 1.00 0.00 C ATOM 104 OD1 ASP A 9 -2.548 5.640 -0.881 1.00 0.00 O ATOM 0 H ASP A 9 -1.142 4.538 0.252 1.00 0.00 H new ATOM 0 HA ASP A 9 1.124 4.138 -1.517 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -0.276 5.406 -3.169 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -0.950 3.891 -2.601 1.00 0.00 H new ATOM 109 N PHE A 10 0.510 7.247 -0.480 1.00 0.00 N ATOM 110 CA PHE A 10 1.109 8.614 -0.415 1.00 0.00 C ATOM 111 C PHE A 10 0.777 9.334 0.936 1.00 0.00 C ATOM 112 O PHE A 10 -0.078 10.221 0.984 1.00 0.00 O ATOM 113 CB PHE A 10 0.659 9.455 -1.654 1.00 0.00 C ATOM 114 CG PHE A 10 1.161 9.001 -3.036 1.00 0.00 C ATOM 115 CD1 PHE A 10 2.482 9.240 -3.427 1.00 0.00 C ATOM 116 CD2 PHE A 10 0.298 8.330 -3.910 1.00 0.00 C ATOM 117 CE1 PHE A 10 2.937 8.806 -4.670 1.00 0.00 C ATOM 118 CE2 PHE A 10 0.753 7.895 -5.152 1.00 0.00 C ATOM 119 CZ PHE A 10 2.072 8.133 -5.532 1.00 0.00 C ATOM 0 H PHE A 10 -0.422 7.188 -0.070 1.00 0.00 H new ATOM 0 HA PHE A 10 2.194 8.515 -0.447 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -0.431 9.464 -1.677 1.00 0.00 H new ATOM 0 HB3 PHE A 10 0.983 10.484 -1.499 1.00 0.00 H new ATOM 0 HD1 PHE A 10 3.153 9.764 -2.762 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -0.726 8.149 -3.620 1.00 0.00 H new ATOM 0 HE1 PHE A 10 3.959 8.991 -4.966 1.00 0.00 H new ATOM 0 HE2 PHE A 10 0.084 7.373 -5.820 1.00 0.00 H new ATOM 0 HZ PHE A 10 2.425 7.796 -6.495 1.00 0.00 H new ATOM 129 N ALA A 11 1.476 8.957 2.026 1.00 0.00 N ATOM 130 CA ALA A 11 1.369 9.587 3.383 1.00 0.00 C ATOM 131 C ALA A 11 -0.038 10.090 3.884 1.00 0.00 C ATOM 132 O ALA A 11 -0.339 11.286 3.868 1.00 0.00 O ATOM 133 CB ALA A 11 2.478 10.662 3.450 1.00 0.00 C ATOM 0 H ALA A 11 2.149 8.191 2.000 1.00 0.00 H new ATOM 0 HA ALA A 11 1.509 8.789 4.112 1.00 0.00 H new ATOM 0 HB1 ALA A 11 2.448 11.156 4.421 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.451 10.190 3.313 1.00 0.00 H new ATOM 0 HB3 ALA A 11 2.318 11.399 2.663 1.00 0.00 H new ATOM 139 N GLY A 12 -0.914 9.156 4.288 1.00 0.00 N ATOM 140 CA GLY A 12 -2.330 9.490 4.643 1.00 0.00 C ATOM 141 C GLY A 12 -3.432 9.377 3.551 1.00 0.00 C ATOM 142 O GLY A 12 -4.607 9.324 3.914 1.00 0.00 O ATOM 0 H GLY A 12 -0.683 8.167 4.381 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.622 8.845 5.472 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.342 10.514 5.017 1.00 0.00 H new ATOM 146 N CYS A 13 -3.092 9.342 2.250 1.00 0.00 N ATOM 147 CA CYS A 13 -4.092 9.275 1.136 1.00 0.00 C ATOM 148 C CYS A 13 -5.043 8.019 1.111 1.00 0.00 C ATOM 149 O CYS A 13 -6.265 8.163 1.060 1.00 0.00 O ATOM 150 CB CYS A 13 -3.298 9.467 -0.182 1.00 0.00 C ATOM 151 SG CYS A 13 -4.381 9.905 -1.544 1.00 0.00 S ATOM 0 H CYS A 13 -2.124 9.359 1.928 1.00 0.00 H new ATOM 0 HA CYS A 13 -4.821 10.071 1.291 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.549 10.247 -0.046 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.762 8.549 -0.422 1.00 0.00 H new ATOM 156 N GLY A 14 -4.481 6.803 1.159 1.00 0.00 N ATOM 157 CA GLY A 14 -5.268 5.542 1.238 1.00 0.00 C ATOM 158 C GLY A 14 -4.369 4.301 1.352 1.00 0.00 C ATOM 159 O GLY A 14 -3.594 4.161 2.298 1.00 0.00 O ATOM 0 H GLY A 14 -3.472 6.655 1.145 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.935 5.586 2.099 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.897 5.452 0.352 1.00 0.00 H new ATOM 163 N TYR A 15 -4.503 3.393 0.388 1.00 0.00 N ATOM 164 CA TYR A 15 -3.830 2.067 0.397 1.00 0.00 C ATOM 165 C TYR A 15 -2.940 1.845 -0.867 1.00 0.00 C ATOM 166 O TYR A 15 -2.958 2.625 -1.823 1.00 0.00 O ATOM 167 CB TYR A 15 -4.961 0.997 0.520 1.00 0.00 C ATOM 168 CG TYR A 15 -5.813 1.076 1.800 1.00 0.00 C ATOM 169 CD1 TYR A 15 -5.302 0.593 3.004 1.00 0.00 C ATOM 170 CD2 TYR A 15 -7.052 1.726 1.789 1.00 0.00 C ATOM 171 CE1 TYR A 15 -6.041 0.709 4.179 1.00 0.00 C ATOM 172 CE2 TYR A 15 -7.793 1.842 2.964 1.00 0.00 C ATOM 173 CZ TYR A 15 -7.288 1.327 4.156 1.00 0.00 C ATOM 174 OH TYR A 15 -8.004 1.454 5.316 1.00 0.00 O ATOM 0 H TYR A 15 -5.085 3.545 -0.436 1.00 0.00 H new ATOM 0 HA TYR A 15 -3.138 1.994 1.236 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -5.622 1.092 -0.342 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -4.508 0.007 0.467 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -4.328 0.127 3.026 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -7.435 2.139 0.868 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -5.647 0.320 5.106 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -8.756 2.330 2.950 1.00 0.00 H new ATOM 0 HH TYR A 15 -8.852 1.909 5.129 1.00 0.00 H new ATOM 184 N ALA A 16 -2.163 0.750 -0.898 1.00 0.00 N ATOM 185 CA ALA A 16 -1.351 0.370 -2.086 1.00 0.00 C ATOM 186 C ALA A 16 -1.359 -1.175 -2.318 1.00 0.00 C ATOM 187 O ALA A 16 -1.299 -1.972 -1.375 1.00 0.00 O ATOM 188 CB ALA A 16 0.078 0.915 -1.897 1.00 0.00 C ATOM 0 H ALA A 16 -2.074 0.104 -0.114 1.00 0.00 H new ATOM 0 HA ALA A 16 -1.788 0.811 -2.982 1.00 0.00 H new ATOM 0 HB1 ALA A 16 0.687 0.645 -2.760 1.00 0.00 H new ATOM 0 HB2 ALA A 16 0.044 2.000 -1.802 1.00 0.00 H new ATOM 0 HB3 ALA A 16 0.515 0.485 -0.996 1.00 0.00 H new ATOM 194 N VAL A 17 -1.403 -1.598 -3.590 1.00 0.00 N ATOM 195 CA VAL A 17 -1.324 -3.042 -3.977 1.00 0.00 C ATOM 196 C VAL A 17 0.089 -3.716 -3.839 1.00 0.00 C ATOM 197 O VAL A 17 0.156 -4.892 -3.473 1.00 0.00 O ATOM 198 CB VAL A 17 -1.999 -3.291 -5.367 1.00 0.00 C ATOM 199 CG1 VAL A 17 -3.531 -3.085 -5.357 1.00 0.00 C ATOM 200 CG2 VAL A 17 -1.394 -2.511 -6.552 1.00 0.00 C ATOM 0 H VAL A 17 -1.494 -0.966 -4.385 1.00 0.00 H new ATOM 0 HA VAL A 17 -1.904 -3.569 -3.219 1.00 0.00 H new ATOM 0 HB VAL A 17 -1.778 -4.345 -5.534 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -3.930 -3.275 -6.353 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -3.986 -3.775 -4.646 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -3.758 -2.060 -5.064 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -1.936 -2.758 -7.465 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -1.473 -1.441 -6.361 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -0.345 -2.783 -6.669 1.00 0.00 H new ATOM 210 N VAL A 18 1.204 -3.004 -4.097 1.00 0.00 N ATOM 211 CA VAL A 18 2.583 -3.548 -3.887 1.00 0.00 C ATOM 212 C VAL A 18 3.072 -3.087 -2.468 1.00 0.00 C ATOM 213 O VAL A 18 3.641 -2.004 -2.301 1.00 0.00 O ATOM 214 CB VAL A 18 3.554 -3.162 -5.058 1.00 0.00 C ATOM 215 CG1 VAL A 18 4.959 -3.788 -4.887 1.00 0.00 C ATOM 216 CG2 VAL A 18 3.067 -3.583 -6.466 1.00 0.00 C ATOM 0 H VAL A 18 1.188 -2.048 -4.452 1.00 0.00 H new ATOM 0 HA VAL A 18 2.572 -4.638 -3.908 1.00 0.00 H new ATOM 0 HB VAL A 18 3.584 -2.074 -4.996 1.00 0.00 H new ATOM 0 HG11 VAL A 18 5.594 -3.491 -5.722 1.00 0.00 H new ATOM 0 HG12 VAL A 18 5.401 -3.440 -3.954 1.00 0.00 H new ATOM 0 HG13 VAL A 18 4.873 -4.874 -4.865 1.00 0.00 H new ATOM 0 HG21 VAL A 18 3.800 -3.276 -7.212 1.00 0.00 H new ATOM 0 HG22 VAL A 18 2.946 -4.666 -6.501 1.00 0.00 H new ATOM 0 HG23 VAL A 18 2.111 -3.104 -6.679 1.00 0.00 H new