USER MOD reduce.3.24.130724 H: found=0, std=0, add=108, rem=0, adj=3 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 58:sc= 0.0956 USER MOD Single : A 7 CYS SG : rot -18:sc= 0.293 USER MOD Single : A 8 ASN : amide:sc= 0.326 K(o=0.33,f=-0.71) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -3.029 5.579 -3.000 1.00 0.00 N ATOM 2 CA CYS A 1 -4.363 6.248 -2.864 1.00 0.00 C ATOM 3 C CYS A 1 -5.692 5.455 -3.142 1.00 0.00 C ATOM 4 O CYS A 1 -6.769 6.006 -2.896 1.00 0.00 O ATOM 5 CB CYS A 1 -4.316 7.591 -3.628 1.00 0.00 C ATOM 6 SG CYS A 1 -5.493 8.693 -2.826 1.00 0.00 S ATOM 0 H3 CYS A 1 -2.275 6.260 -2.777 1.00 0.00 H new ATOM 0 HA CYS A 1 -4.470 6.364 -1.785 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -3.312 8.014 -3.603 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -4.575 7.447 -4.677 1.00 0.00 H new ATOM 11 N LEU A 2 -5.686 4.193 -3.608 1.00 0.00 N ATOM 12 CA LEU A 2 -6.938 3.402 -3.838 1.00 0.00 C ATOM 13 C LEU A 2 -7.541 2.753 -2.531 1.00 0.00 C ATOM 14 O LEU A 2 -6.952 2.837 -1.451 1.00 0.00 O ATOM 15 CB LEU A 2 -6.678 2.464 -5.069 1.00 0.00 C ATOM 16 CG LEU A 2 -6.431 0.941 -4.884 1.00 0.00 C ATOM 17 CD1 LEU A 2 -6.199 0.296 -6.255 1.00 0.00 C ATOM 18 CD2 LEU A 2 -5.232 0.614 -3.990 1.00 0.00 C ATOM 0 H LEU A 2 -4.831 3.686 -3.837 1.00 0.00 H new ATOM 0 HA LEU A 2 -7.773 4.051 -4.103 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -7.534 2.569 -5.735 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -5.813 2.865 -5.597 1.00 0.00 H new ATOM 0 HG LEU A 2 -7.319 0.545 -4.392 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -6.025 -0.773 -6.130 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -7.077 0.450 -6.883 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -5.330 0.752 -6.729 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -5.123 -0.467 -3.908 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -4.327 1.038 -4.426 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -5.391 1.039 -2.999 1.00 0.00 H new ATOM 30 N GLY A 3 -8.706 2.088 -2.616 1.00 0.00 N ATOM 31 CA GLY A 3 -9.318 1.382 -1.441 1.00 0.00 C ATOM 32 C GLY A 3 -9.551 -0.135 -1.585 1.00 0.00 C ATOM 33 O GLY A 3 -10.668 -0.616 -1.404 1.00 0.00 O ATOM 0 H GLY A 3 -9.252 2.016 -3.474 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -8.677 1.546 -0.575 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -10.276 1.854 -1.223 1.00 0.00 H new ATOM 37 N ILE A 4 -8.480 -0.878 -1.887 1.00 0.00 N ATOM 38 CA ILE A 4 -8.498 -2.371 -2.017 1.00 0.00 C ATOM 39 C ILE A 4 -7.339 -2.986 -1.151 1.00 0.00 C ATOM 40 O ILE A 4 -7.596 -3.830 -0.290 1.00 0.00 O ATOM 41 CB ILE A 4 -8.448 -2.791 -3.534 1.00 0.00 C ATOM 42 CG1 ILE A 4 -9.682 -2.344 -4.373 1.00 0.00 C ATOM 43 CG2 ILE A 4 -8.255 -4.313 -3.755 1.00 0.00 C ATOM 44 CD1 ILE A 4 -9.269 -1.885 -5.776 1.00 0.00 C ATOM 0 H ILE A 4 -7.559 -0.472 -2.053 1.00 0.00 H new ATOM 0 HA ILE A 4 -9.432 -2.776 -1.627 1.00 0.00 H new ATOM 0 HB ILE A 4 -7.569 -2.253 -3.889 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -10.388 -3.170 -4.452 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -10.198 -1.532 -3.860 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -8.230 -4.525 -4.824 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -7.317 -4.631 -3.300 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -9.082 -4.855 -3.296 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -10.154 -1.580 -6.334 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -8.582 -1.042 -5.696 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -8.776 -2.706 -6.297 1.00 0.00 H new ATOM 56 N GLY A 5 -6.068 -2.617 -1.420 1.00 0.00 N ATOM 57 CA GLY A 5 -4.892 -3.210 -0.721 1.00 0.00 C ATOM 58 C GLY A 5 -4.635 -2.880 0.769 1.00 0.00 C ATOM 59 O GLY A 5 -5.283 -2.028 1.377 1.00 0.00 O ATOM 0 H GLY A 5 -5.823 -1.912 -2.115 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -4.977 -4.294 -0.804 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -4.002 -2.917 -1.277 1.00 0.00 H new ATOM 63 N SER A 6 -3.657 -3.586 1.354 1.00 0.00 N ATOM 64 CA SER A 6 -3.330 -3.470 2.812 1.00 0.00 C ATOM 65 C SER A 6 -1.955 -2.788 3.156 1.00 0.00 C ATOM 66 O SER A 6 -1.154 -3.316 3.933 1.00 0.00 O ATOM 67 CB SER A 6 -3.478 -4.895 3.407 1.00 0.00 C ATOM 68 OG SER A 6 -2.406 -5.755 3.011 1.00 0.00 O ATOM 0 H SER A 6 -3.068 -4.250 0.851 1.00 0.00 H new ATOM 0 HA SER A 6 -4.027 -2.770 3.273 1.00 0.00 H new ATOM 0 HB2 SER A 6 -3.509 -4.832 4.495 1.00 0.00 H new ATOM 0 HB3 SER A 6 -4.426 -5.326 3.085 1.00 0.00 H new ATOM 0 HG SER A 6 -1.553 -5.368 3.298 1.00 0.00 H new ATOM 74 N CYS A 7 -1.694 -1.598 2.593 1.00 0.00 N ATOM 75 CA CYS A 7 -0.453 -0.804 2.834 1.00 0.00 C ATOM 76 C CYS A 7 -0.615 0.618 2.222 1.00 0.00 C ATOM 77 O CYS A 7 -1.168 0.757 1.133 1.00 0.00 O ATOM 78 CB CYS A 7 0.805 -1.491 2.257 1.00 0.00 C ATOM 79 SG CYS A 7 0.678 -1.766 0.478 1.00 0.00 S ATOM 0 H CYS A 7 -2.340 -1.144 1.947 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.312 -0.731 3.912 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.680 -0.876 2.466 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.958 -2.446 2.760 1.00 0.00 H new ATOM 0 HG CYS A 7 -0.567 -1.684 0.114 1.00 0.00 H new ATOM 84 N ASN A 8 -0.146 1.685 2.888 1.00 0.00 N ATOM 85 CA ASN A 8 -0.330 3.083 2.389 1.00 0.00 C ATOM 86 C ASN A 8 0.431 3.437 1.055 1.00 0.00 C ATOM 87 O ASN A 8 1.625 3.151 0.911 1.00 0.00 O ATOM 88 CB ASN A 8 0.003 4.032 3.574 1.00 0.00 C ATOM 89 CG ASN A 8 -0.259 5.527 3.368 1.00 0.00 C ATOM 90 OD1 ASN A 8 0.646 6.348 3.436 1.00 0.00 O ATOM 91 ND2 ASN A 8 -1.474 5.950 3.124 1.00 0.00 N ATOM 0 H ASN A 8 0.363 1.621 3.770 1.00 0.00 H new ATOM 0 HA ASN A 8 -1.366 3.209 2.074 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -0.571 3.705 4.441 1.00 0.00 H new ATOM 0 HB3 ASN A 8 1.057 3.905 3.823 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -1.651 6.946 2.995 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -2.244 5.283 3.063 1.00 0.00 H new ATOM 98 N ASP A 9 -0.290 4.090 0.119 1.00 0.00 N ATOM 99 CA ASP A 9 0.272 4.565 -1.178 1.00 0.00 C ATOM 100 C ASP A 9 1.234 5.779 -1.013 1.00 0.00 C ATOM 101 O ASP A 9 2.445 5.595 -1.169 1.00 0.00 O ATOM 102 CB ASP A 9 -0.812 4.742 -2.296 1.00 0.00 C ATOM 103 CG ASP A 9 -2.106 5.555 -2.014 1.00 0.00 C ATOM 104 OD1 ASP A 9 -2.267 6.114 -0.928 1.00 0.00 O ATOM 0 H ASP A 9 -1.280 4.306 0.235 1.00 0.00 H new ATOM 0 HA ASP A 9 0.906 3.759 -1.547 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -0.320 5.205 -3.151 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -1.120 3.744 -2.607 1.00 0.00 H new ATOM 109 N PHE A 10 0.725 6.992 -0.708 1.00 0.00 N ATOM 110 CA PHE A 10 1.559 8.211 -0.561 1.00 0.00 C ATOM 111 C PHE A 10 1.000 9.138 0.571 1.00 0.00 C ATOM 112 O PHE A 10 0.217 10.057 0.321 1.00 0.00 O ATOM 113 CB PHE A 10 1.665 8.883 -1.963 1.00 0.00 C ATOM 114 CG PHE A 10 2.753 9.955 -2.053 1.00 0.00 C ATOM 115 CD1 PHE A 10 4.072 9.588 -2.330 1.00 0.00 C ATOM 116 CD2 PHE A 10 2.442 11.299 -1.830 1.00 0.00 C ATOM 117 CE1 PHE A 10 5.071 10.557 -2.391 1.00 0.00 C ATOM 118 CE2 PHE A 10 3.442 12.268 -1.889 1.00 0.00 C ATOM 119 CZ PHE A 10 4.755 11.897 -2.172 1.00 0.00 C ATOM 0 H PHE A 10 -0.270 7.157 -0.557 1.00 0.00 H new ATOM 0 HA PHE A 10 2.570 7.971 -0.233 1.00 0.00 H new ATOM 0 HB2 PHE A 10 1.863 8.114 -2.710 1.00 0.00 H new ATOM 0 HB3 PHE A 10 0.704 9.332 -2.214 1.00 0.00 H new ATOM 0 HD1 PHE A 10 4.318 8.550 -2.497 1.00 0.00 H new ATOM 0 HD2 PHE A 10 1.424 11.587 -1.611 1.00 0.00 H new ATOM 0 HE1 PHE A 10 6.089 10.270 -2.608 1.00 0.00 H new ATOM 0 HE2 PHE A 10 3.199 13.306 -1.715 1.00 0.00 H new ATOM 0 HZ PHE A 10 5.529 12.649 -2.222 1.00 0.00 H new ATOM 129 N ALA A 11 1.442 8.891 1.818 1.00 0.00 N ATOM 130 CA ALA A 11 1.155 9.737 3.018 1.00 0.00 C ATOM 131 C ALA A 11 -0.330 10.186 3.278 1.00 0.00 C ATOM 132 O ALA A 11 -0.737 11.295 2.921 1.00 0.00 O ATOM 133 CB ALA A 11 2.169 10.904 3.009 1.00 0.00 C ATOM 0 H ALA A 11 2.023 8.082 2.037 1.00 0.00 H new ATOM 0 HA ALA A 11 1.285 9.094 3.888 1.00 0.00 H new ATOM 0 HB1 ALA A 11 1.992 11.546 3.872 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.183 10.506 3.055 1.00 0.00 H new ATOM 0 HB3 ALA A 11 2.048 11.484 2.094 1.00 0.00 H new ATOM 139 N GLY A 12 -1.149 9.320 3.900 1.00 0.00 N ATOM 140 CA GLY A 12 -2.588 9.643 4.173 1.00 0.00 C ATOM 141 C GLY A 12 -3.656 9.435 3.066 1.00 0.00 C ATOM 142 O GLY A 12 -4.830 9.280 3.403 1.00 0.00 O ATOM 0 H GLY A 12 -0.858 8.398 4.225 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.895 9.050 5.034 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.633 10.690 4.474 1.00 0.00 H new ATOM 146 N CYS A 13 -3.283 9.441 1.776 1.00 0.00 N ATOM 147 CA CYS A 13 -4.247 9.320 0.632 1.00 0.00 C ATOM 148 C CYS A 13 -5.155 8.030 0.564 1.00 0.00 C ATOM 149 O CYS A 13 -6.335 8.116 0.220 1.00 0.00 O ATOM 150 CB CYS A 13 -3.430 9.534 -0.671 1.00 0.00 C ATOM 151 SG CYS A 13 -4.459 10.183 -2.003 1.00 0.00 S ATOM 0 H CYS A 13 -2.311 9.529 1.480 1.00 0.00 H new ATOM 0 HA CYS A 13 -5.007 10.086 0.786 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.608 10.223 -0.477 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.986 8.588 -0.982 1.00 0.00 H new ATOM 156 N GLY A 14 -4.597 6.850 0.871 1.00 0.00 N ATOM 157 CA GLY A 14 -5.328 5.554 0.853 1.00 0.00 C ATOM 158 C GLY A 14 -4.355 4.361 0.863 1.00 0.00 C ATOM 159 O GLY A 14 -3.513 4.261 1.759 1.00 0.00 O ATOM 0 H GLY A 14 -3.618 6.757 1.142 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.988 5.495 1.718 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.960 5.503 -0.034 1.00 0.00 H new ATOM 163 N TYR A 15 -4.489 3.444 -0.101 1.00 0.00 N ATOM 164 CA TYR A 15 -3.729 2.161 -0.119 1.00 0.00 C ATOM 165 C TYR A 15 -3.034 1.825 -1.485 1.00 0.00 C ATOM 166 O TYR A 15 -3.293 2.427 -2.526 1.00 0.00 O ATOM 167 CB TYR A 15 -4.693 1.012 0.321 1.00 0.00 C ATOM 168 CG TYR A 15 -5.366 1.179 1.694 1.00 0.00 C ATOM 169 CD1 TYR A 15 -4.632 0.920 2.851 1.00 0.00 C ATOM 170 CD2 TYR A 15 -6.668 1.677 1.798 1.00 0.00 C ATOM 171 CE1 TYR A 15 -5.207 1.109 4.105 1.00 0.00 C ATOM 172 CE2 TYR A 15 -7.242 1.870 3.054 1.00 0.00 C ATOM 173 CZ TYR A 15 -6.515 1.578 4.205 1.00 0.00 C ATOM 174 OH TYR A 15 -7.083 1.777 5.433 1.00 0.00 O ATOM 0 H TYR A 15 -5.121 3.557 -0.894 1.00 0.00 H new ATOM 0 HA TYR A 15 -2.900 2.269 0.581 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -5.473 0.912 -0.433 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -4.132 0.077 0.326 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -3.613 0.571 2.774 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -7.229 1.912 0.906 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -4.640 0.892 4.998 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -8.251 2.246 3.134 1.00 0.00 H new ATOM 0 HH TYR A 15 -7.999 2.107 5.320 1.00 0.00 H new ATOM 184 N ALA A 16 -2.162 0.808 -1.485 1.00 0.00 N ATOM 185 CA ALA A 16 -1.502 0.266 -2.697 1.00 0.00 C ATOM 186 C ALA A 16 -1.609 -1.294 -2.737 1.00 0.00 C ATOM 187 O ALA A 16 -1.486 -1.982 -1.718 1.00 0.00 O ATOM 188 CB ALA A 16 -0.030 0.721 -2.668 1.00 0.00 C ATOM 0 H ALA A 16 -1.885 0.325 -0.630 1.00 0.00 H new ATOM 0 HA ALA A 16 -1.992 0.639 -3.596 1.00 0.00 H new ATOM 0 HB1 ALA A 16 0.487 0.338 -3.548 1.00 0.00 H new ATOM 0 HB2 ALA A 16 0.014 1.810 -2.666 1.00 0.00 H new ATOM 0 HB3 ALA A 16 0.452 0.337 -1.769 1.00 0.00 H new ATOM 194 N VAL A 17 -1.797 -1.866 -3.939 1.00 0.00 N ATOM 195 CA VAL A 17 -1.784 -3.358 -4.135 1.00 0.00 C ATOM 196 C VAL A 17 -0.338 -3.988 -4.088 1.00 0.00 C ATOM 197 O VAL A 17 -0.167 -5.073 -3.526 1.00 0.00 O ATOM 198 CB VAL A 17 -2.624 -3.751 -5.406 1.00 0.00 C ATOM 199 CG1 VAL A 17 -2.675 -5.273 -5.681 1.00 0.00 C ATOM 200 CG2 VAL A 17 -4.101 -3.283 -5.357 1.00 0.00 C ATOM 0 H VAL A 17 -1.960 -1.336 -4.795 1.00 0.00 H new ATOM 0 HA VAL A 17 -2.279 -3.812 -3.277 1.00 0.00 H new ATOM 0 HB VAL A 17 -2.083 -3.234 -6.198 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -3.272 -5.462 -6.573 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -1.664 -5.649 -5.835 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -3.125 -5.782 -4.829 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -4.611 -3.593 -6.269 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -4.596 -3.730 -4.495 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -4.136 -2.197 -5.273 1.00 0.00 H new ATOM 210 N VAL A 18 0.697 -3.329 -4.646 1.00 0.00 N ATOM 211 CA VAL A 18 2.110 -3.812 -4.578 1.00 0.00 C ATOM 212 C VAL A 18 2.758 -3.257 -3.260 1.00 0.00 C ATOM 213 O VAL A 18 3.215 -2.110 -3.211 1.00 0.00 O ATOM 214 CB VAL A 18 2.872 -3.429 -5.899 1.00 0.00 C ATOM 215 CG1 VAL A 18 4.365 -3.830 -5.890 1.00 0.00 C ATOM 216 CG2 VAL A 18 2.267 -4.054 -7.180 1.00 0.00 C ATOM 0 H VAL A 18 0.589 -2.452 -5.155 1.00 0.00 H new ATOM 0 HA VAL A 18 2.167 -4.899 -4.523 1.00 0.00 H new ATOM 0 HB VAL A 18 2.764 -2.345 -5.921 1.00 0.00 H new ATOM 0 HG11 VAL A 18 4.827 -3.535 -6.832 1.00 0.00 H new ATOM 0 HG12 VAL A 18 4.871 -3.329 -5.065 1.00 0.00 H new ATOM 0 HG13 VAL A 18 4.451 -4.910 -5.766 1.00 0.00 H new ATOM 0 HG21 VAL A 18 2.849 -3.742 -8.047 1.00 0.00 H new ATOM 0 HG22 VAL A 18 2.289 -5.141 -7.100 1.00 0.00 H new ATOM 0 HG23 VAL A 18 1.236 -3.720 -7.296 1.00 0.00 H new