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 -44:sc= 0.725 USER MOD Single : A 7 CYS SG : rot -4:sc= 0.276 USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=-0.1) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -3.170 5.575 -3.190 1.00 0.00 N ATOM 2 CA CYS A 1 -4.519 6.210 -3.050 1.00 0.00 C ATOM 3 C CYS A 1 -5.832 5.365 -3.246 1.00 0.00 C ATOM 4 O CYS A 1 -6.913 5.889 -2.967 1.00 0.00 O ATOM 5 CB CYS A 1 -4.532 7.507 -3.893 1.00 0.00 C ATOM 6 SG CYS A 1 -5.728 8.620 -3.133 1.00 0.00 S ATOM 0 H3 CYS A 1 -2.432 6.289 -3.026 1.00 0.00 H new ATOM 0 HA CYS A 1 -4.601 6.382 -1.977 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -3.542 7.962 -3.915 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -4.807 7.293 -4.926 1.00 0.00 H new ATOM 11 N LEU A 2 -5.806 4.094 -3.686 1.00 0.00 N ATOM 12 CA LEU A 2 -7.043 3.266 -3.858 1.00 0.00 C ATOM 13 C LEU A 2 -7.587 2.623 -2.524 1.00 0.00 C ATOM 14 O LEU A 2 -6.954 2.707 -1.469 1.00 0.00 O ATOM 15 CB LEU A 2 -6.810 2.310 -5.081 1.00 0.00 C ATOM 16 CG LEU A 2 -6.475 0.807 -4.874 1.00 0.00 C ATOM 17 CD1 LEU A 2 -6.324 0.126 -6.238 1.00 0.00 C ATOM 18 CD2 LEU A 2 -5.198 0.562 -4.068 1.00 0.00 C ATOM 0 H LEU A 2 -4.946 3.605 -3.933 1.00 0.00 H new ATOM 0 HA LEU A 2 -7.898 3.896 -4.104 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -7.709 2.354 -5.696 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -6.000 2.739 -5.670 1.00 0.00 H new ATOM 0 HG LEU A 2 -7.303 0.389 -4.301 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -6.089 -0.929 -6.094 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -7.256 0.217 -6.795 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -5.519 0.604 -6.796 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -5.032 -0.510 -3.966 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -4.350 1.013 -4.583 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -5.301 1.009 -3.079 1.00 0.00 H new ATOM 30 N GLY A 3 -8.756 1.961 -2.565 1.00 0.00 N ATOM 31 CA GLY A 3 -9.323 1.247 -1.373 1.00 0.00 C ATOM 32 C GLY A 3 -9.586 -0.264 -1.538 1.00 0.00 C ATOM 33 O GLY A 3 -10.706 -0.735 -1.342 1.00 0.00 O ATOM 0 H GLY A 3 -9.337 1.897 -3.401 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -8.639 1.385 -0.535 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -10.262 1.729 -1.101 1.00 0.00 H new ATOM 37 N ILE A 4 -8.529 -1.010 -1.876 1.00 0.00 N ATOM 38 CA ILE A 4 -8.550 -2.501 -2.006 1.00 0.00 C ATOM 39 C ILE A 4 -7.330 -3.101 -1.214 1.00 0.00 C ATOM 40 O ILE A 4 -7.522 -3.996 -0.387 1.00 0.00 O ATOM 41 CB ILE A 4 -8.628 -2.978 -3.510 1.00 0.00 C ATOM 42 CG1 ILE A 4 -9.900 -2.512 -4.289 1.00 0.00 C ATOM 43 CG2 ILE A 4 -8.561 -4.520 -3.632 1.00 0.00 C ATOM 44 CD1 ILE A 4 -9.714 -1.188 -5.045 1.00 0.00 C ATOM 0 H ILE A 4 -7.614 -0.605 -2.073 1.00 0.00 H new ATOM 0 HA ILE A 4 -9.465 -2.888 -1.558 1.00 0.00 H new ATOM 0 HB ILE A 4 -7.758 -2.501 -3.962 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -10.184 -3.288 -4.999 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -10.726 -2.405 -3.586 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -8.618 -4.805 -4.683 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -7.622 -4.878 -3.209 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -9.396 -4.964 -3.090 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -10.639 -0.930 -5.561 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -9.461 -0.398 -4.338 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -8.910 -1.295 -5.773 1.00 0.00 H new ATOM 56 N GLY A 5 -6.086 -2.651 -1.482 1.00 0.00 N ATOM 57 CA GLY A 5 -4.875 -3.163 -0.776 1.00 0.00 C ATOM 58 C GLY A 5 -4.699 -2.825 0.726 1.00 0.00 C ATOM 59 O GLY A 5 -5.398 -1.986 1.293 1.00 0.00 O ATOM 0 H GLY A 5 -5.886 -1.935 -2.180 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -4.867 -4.248 -0.875 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -3.999 -2.788 -1.305 1.00 0.00 H new ATOM 63 N SER A 6 -3.731 -3.497 1.365 1.00 0.00 N ATOM 64 CA SER A 6 -3.469 -3.338 2.837 1.00 0.00 C ATOM 65 C SER A 6 -2.101 -2.658 3.224 1.00 0.00 C ATOM 66 O SER A 6 -1.426 -3.074 4.171 1.00 0.00 O ATOM 67 CB SER A 6 -3.673 -4.743 3.462 1.00 0.00 C ATOM 68 OG SER A 6 -3.479 -4.707 4.878 1.00 0.00 O ATOM 0 H SER A 6 -3.108 -4.159 0.903 1.00 0.00 H new ATOM 0 HA SER A 6 -4.171 -2.614 3.250 1.00 0.00 H new ATOM 0 HB2 SER A 6 -4.677 -5.102 3.238 1.00 0.00 H new ATOM 0 HB3 SER A 6 -2.974 -5.449 3.013 1.00 0.00 H new ATOM 0 HG SER A 6 -2.683 -4.175 5.086 1.00 0.00 H new ATOM 74 N CYS A 7 -1.716 -1.580 2.524 1.00 0.00 N ATOM 75 CA CYS A 7 -0.475 -0.796 2.792 1.00 0.00 C ATOM 76 C CYS A 7 -0.550 0.577 2.055 1.00 0.00 C ATOM 77 O CYS A 7 -1.093 0.665 0.953 1.00 0.00 O ATOM 78 CB CYS A 7 0.788 -1.592 2.398 1.00 0.00 C ATOM 79 SG CYS A 7 0.751 -2.092 0.666 1.00 0.00 S ATOM 0 H CYS A 7 -2.258 -1.213 1.742 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.402 -0.606 3.863 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.673 -0.983 2.582 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.872 -2.476 3.030 1.00 0.00 H new ATOM 0 HG CYS A 7 -0.382 -1.738 0.136 1.00 0.00 H new ATOM 84 N ASN A 8 -0.046 1.665 2.656 1.00 0.00 N ATOM 85 CA ASN A 8 -0.238 3.046 2.113 1.00 0.00 C ATOM 86 C ASN A 8 0.411 3.390 0.715 1.00 0.00 C ATOM 87 O ASN A 8 1.556 3.007 0.442 1.00 0.00 O ATOM 88 CB ASN A 8 0.085 4.058 3.248 1.00 0.00 C ATOM 89 CG ASN A 8 1.529 4.529 3.436 1.00 0.00 C ATOM 90 OD1 ASN A 8 1.897 5.632 3.052 1.00 0.00 O ATOM 91 ND2 ASN A 8 2.379 3.728 4.020 1.00 0.00 N ATOM 0 H ASN A 8 0.499 1.630 3.518 1.00 0.00 H new ATOM 0 HA ASN A 8 -1.286 3.122 1.822 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -0.531 4.943 3.085 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -0.240 3.612 4.188 1.00 0.00 H new ATOM 0 HD21 ASN A 8 3.346 4.022 4.155 1.00 0.00 H new ATOM 0 HD22 ASN A 8 2.076 2.809 4.341 1.00 0.00 H new ATOM 98 N ASP A 9 -0.329 4.156 -0.119 1.00 0.00 N ATOM 99 CA ASP A 9 0.188 4.705 -1.410 1.00 0.00 C ATOM 100 C ASP A 9 1.064 5.974 -1.185 1.00 0.00 C ATOM 101 O ASP A 9 2.246 5.946 -1.531 1.00 0.00 O ATOM 102 CB ASP A 9 -0.900 4.868 -2.522 1.00 0.00 C ATOM 103 CG ASP A 9 -2.215 5.638 -2.235 1.00 0.00 C ATOM 104 OD1 ASP A 9 -2.359 6.250 -1.176 1.00 0.00 O ATOM 0 H ASP A 9 -1.296 4.414 0.075 1.00 0.00 H new ATOM 0 HA ASP A 9 0.850 3.943 -1.821 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -0.421 5.356 -3.371 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -1.179 3.866 -2.847 1.00 0.00 H new ATOM 109 N PHE A 10 0.522 7.068 -0.611 1.00 0.00 N ATOM 110 CA PHE A 10 1.297 8.292 -0.300 1.00 0.00 C ATOM 111 C PHE A 10 0.645 9.017 0.926 1.00 0.00 C ATOM 112 O PHE A 10 -0.288 9.806 0.759 1.00 0.00 O ATOM 113 CB PHE A 10 1.398 9.175 -1.581 1.00 0.00 C ATOM 114 CG PHE A 10 2.622 10.093 -1.594 1.00 0.00 C ATOM 115 CD1 PHE A 10 2.645 11.255 -0.817 1.00 0.00 C ATOM 116 CD2 PHE A 10 3.738 9.752 -2.362 1.00 0.00 C ATOM 117 CE1 PHE A 10 3.777 12.067 -0.808 1.00 0.00 C ATOM 118 CE2 PHE A 10 4.867 10.569 -2.357 1.00 0.00 C ATOM 119 CZ PHE A 10 4.887 11.725 -1.579 1.00 0.00 C ATOM 0 H PHE A 10 -0.462 7.130 -0.350 1.00 0.00 H new ATOM 0 HA PHE A 10 2.320 8.054 -0.009 1.00 0.00 H new ATOM 0 HB2 PHE A 10 1.430 8.528 -2.457 1.00 0.00 H new ATOM 0 HB3 PHE A 10 0.497 9.783 -1.666 1.00 0.00 H new ATOM 0 HD1 PHE A 10 1.784 11.524 -0.223 1.00 0.00 H new ATOM 0 HD2 PHE A 10 3.726 8.853 -2.961 1.00 0.00 H new ATOM 0 HE1 PHE A 10 3.795 12.962 -0.203 1.00 0.00 H new ATOM 0 HE2 PHE A 10 5.726 10.306 -2.956 1.00 0.00 H new ATOM 0 HZ PHE A 10 5.763 12.356 -1.573 1.00 0.00 H new ATOM 129 N ALA A 11 1.151 8.725 2.141 1.00 0.00 N ATOM 130 CA ALA A 11 0.763 9.364 3.441 1.00 0.00 C ATOM 131 C ALA A 11 -0.529 10.259 3.564 1.00 0.00 C ATOM 132 O ALA A 11 -0.473 11.488 3.462 1.00 0.00 O ATOM 133 CB ALA A 11 2.039 10.089 3.912 1.00 0.00 C ATOM 0 H ALA A 11 1.870 8.012 2.262 1.00 0.00 H new ATOM 0 HA ALA A 11 0.410 8.555 4.080 1.00 0.00 H new ATOM 0 HB1 ALA A 11 1.845 10.587 4.862 1.00 0.00 H new ATOM 0 HB2 ALA A 11 2.843 9.364 4.040 1.00 0.00 H new ATOM 0 HB3 ALA A 11 2.333 10.829 3.168 1.00 0.00 H new ATOM 139 N GLY A 12 -1.697 9.622 3.758 1.00 0.00 N ATOM 140 CA GLY A 12 -3.013 10.336 3.776 1.00 0.00 C ATOM 141 C GLY A 12 -4.031 9.996 2.658 1.00 0.00 C ATOM 142 O GLY A 12 -5.232 10.001 2.930 1.00 0.00 O ATOM 0 H GLY A 12 -1.770 8.615 3.906 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.490 10.137 4.736 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.814 11.407 3.735 1.00 0.00 H new ATOM 146 N CYS A 13 -3.585 9.726 1.419 1.00 0.00 N ATOM 147 CA CYS A 13 -4.500 9.434 0.271 1.00 0.00 C ATOM 148 C CYS A 13 -5.297 8.074 0.321 1.00 0.00 C ATOM 149 O CYS A 13 -6.490 8.048 0.018 1.00 0.00 O ATOM 150 CB CYS A 13 -3.678 9.603 -1.035 1.00 0.00 C ATOM 151 SG CYS A 13 -4.715 10.168 -2.397 1.00 0.00 S ATOM 0 H CYS A 13 -2.595 9.701 1.173 1.00 0.00 H new ATOM 0 HA CYS A 13 -5.318 10.153 0.326 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.872 10.317 -0.869 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -3.213 8.653 -1.299 1.00 0.00 H new ATOM 156 N GLY A 14 -4.639 6.954 0.671 1.00 0.00 N ATOM 157 CA GLY A 14 -5.273 5.608 0.731 1.00 0.00 C ATOM 158 C GLY A 14 -4.243 4.461 0.683 1.00 0.00 C ATOM 159 O GLY A 14 -3.282 4.457 1.456 1.00 0.00 O ATOM 0 H GLY A 14 -3.650 6.948 0.922 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.858 5.527 1.647 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.968 5.501 -0.102 1.00 0.00 H new ATOM 163 N TYR A 15 -4.469 3.472 -0.190 1.00 0.00 N ATOM 164 CA TYR A 15 -3.682 2.205 -0.217 1.00 0.00 C ATOM 165 C TYR A 15 -3.029 1.862 -1.603 1.00 0.00 C ATOM 166 O TYR A 15 -3.300 2.471 -2.637 1.00 0.00 O ATOM 167 CB TYR A 15 -4.626 1.056 0.267 1.00 0.00 C ATOM 168 CG TYR A 15 -5.252 1.224 1.663 1.00 0.00 C ATOM 169 CD1 TYR A 15 -4.469 0.996 2.794 1.00 0.00 C ATOM 170 CD2 TYR A 15 -6.565 1.677 1.813 1.00 0.00 C ATOM 171 CE1 TYR A 15 -5.003 1.176 4.067 1.00 0.00 C ATOM 172 CE2 TYR A 15 -7.100 1.859 3.088 1.00 0.00 C ATOM 173 CZ TYR A 15 -6.319 1.603 4.213 1.00 0.00 C ATOM 174 OH TYR A 15 -6.836 1.789 5.466 1.00 0.00 O ATOM 0 H TYR A 15 -5.198 3.514 -0.902 1.00 0.00 H new ATOM 0 HA TYR A 15 -2.827 2.329 0.447 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -5.433 0.949 -0.458 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -4.062 0.123 0.256 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -3.443 0.678 2.682 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -7.166 1.886 0.941 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -4.397 0.984 4.940 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -8.119 2.198 3.203 1.00 0.00 H new ATOM 0 HH TYR A 15 -7.766 2.089 5.395 1.00 0.00 H new ATOM 184 N ALA A 16 -2.175 0.829 -1.629 1.00 0.00 N ATOM 185 CA ALA A 16 -1.543 0.294 -2.858 1.00 0.00 C ATOM 186 C ALA A 16 -1.509 -1.269 -2.824 1.00 0.00 C ATOM 187 O ALA A 16 -1.221 -1.888 -1.793 1.00 0.00 O ATOM 188 CB ALA A 16 -0.115 0.870 -2.940 1.00 0.00 C ATOM 0 H ALA A 16 -1.895 0.329 -0.785 1.00 0.00 H new ATOM 0 HA ALA A 16 -2.117 0.586 -3.737 1.00 0.00 H new ATOM 0 HB1 ALA A 16 0.378 0.494 -3.836 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.163 1.958 -2.982 1.00 0.00 H new ATOM 0 HB3 ALA A 16 0.451 0.566 -2.060 1.00 0.00 H new ATOM 194 N VAL A 17 -1.752 -1.923 -3.972 1.00 0.00 N ATOM 195 CA VAL A 17 -1.562 -3.404 -4.117 1.00 0.00 C ATOM 196 C VAL A 17 -0.062 -3.885 -4.074 1.00 0.00 C ATOM 197 O VAL A 17 0.240 -4.893 -3.433 1.00 0.00 O ATOM 198 CB VAL A 17 -2.379 -3.969 -5.327 1.00 0.00 C ATOM 199 CG1 VAL A 17 -3.913 -3.866 -5.150 1.00 0.00 C ATOM 200 CG2 VAL A 17 -2.000 -3.402 -6.710 1.00 0.00 C ATOM 0 H VAL A 17 -2.081 -1.463 -4.821 1.00 0.00 H new ATOM 0 HA VAL A 17 -1.983 -3.850 -3.216 1.00 0.00 H new ATOM 0 HB VAL A 17 -2.084 -5.018 -5.314 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -4.409 -4.278 -6.029 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -4.216 -4.427 -4.266 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -4.196 -2.820 -5.030 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -2.626 -3.861 -7.475 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -2.153 -2.323 -6.715 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -0.953 -3.621 -6.919 1.00 0.00 H new ATOM 210 N VAL A 18 0.874 -3.141 -4.695 1.00 0.00 N ATOM 211 CA VAL A 18 2.344 -3.349 -4.527 1.00 0.00 C ATOM 212 C VAL A 18 2.807 -2.327 -3.429 1.00 0.00 C ATOM 213 O VAL A 18 2.668 -1.111 -3.603 1.00 0.00 O ATOM 214 CB VAL A 18 3.095 -3.186 -5.896 1.00 0.00 C ATOM 215 CG1 VAL A 18 4.634 -3.297 -5.772 1.00 0.00 C ATOM 216 CG2 VAL A 18 2.669 -4.221 -6.965 1.00 0.00 C ATOM 0 H VAL A 18 0.643 -2.376 -5.329 1.00 0.00 H new ATOM 0 HA VAL A 18 2.583 -4.362 -4.204 1.00 0.00 H new ATOM 0 HB VAL A 18 2.809 -2.181 -6.207 1.00 0.00 H new ATOM 0 HG11 VAL A 18 5.088 -3.175 -6.755 1.00 0.00 H new ATOM 0 HG12 VAL A 18 5.002 -2.519 -5.103 1.00 0.00 H new ATOM 0 HG13 VAL A 18 4.897 -4.275 -5.370 1.00 0.00 H new ATOM 0 HG21 VAL A 18 3.229 -4.047 -7.884 1.00 0.00 H new ATOM 0 HG22 VAL A 18 2.875 -5.227 -6.600 1.00 0.00 H new ATOM 0 HG23 VAL A 18 1.603 -4.119 -7.166 1.00 0.00 H new