USER MOD reduce.3.24.130724 H: found=0, std=0, add=81, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 82 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 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.313 USER MOD Single : A 12 ASN : amide:sc= -0.689 K(o=-0.69,f=-3.5!) USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 -4.758 5.306 1.499 1.00 0.00 N ATOM 11 CA CYS A 2 -3.540 4.462 1.570 1.00 0.00 C ATOM 12 C CYS A 2 -3.893 3.005 1.185 1.00 0.00 C ATOM 13 O CYS A 2 -4.573 2.791 0.200 1.00 0.00 O ATOM 14 CB CYS A 2 -2.996 4.580 3.016 1.00 0.00 C ATOM 15 SG CYS A 2 -1.422 3.793 3.447 1.00 0.00 S ATOM 0 HA CYS A 2 -2.772 4.788 0.869 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -2.903 5.642 3.244 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -3.756 4.176 3.684 1.00 0.00 H new ATOM 20 N CYS A 3 -3.433 2.051 1.957 1.00 0.00 N ATOM 21 CA CYS A 3 -3.712 0.608 1.681 1.00 0.00 C ATOM 22 C CYS A 3 -4.830 0.140 2.630 1.00 0.00 C ATOM 23 O CYS A 3 -4.650 0.070 3.831 1.00 0.00 O ATOM 24 CB CYS A 3 -2.396 -0.134 1.900 1.00 0.00 C ATOM 25 SG CYS A 3 -2.312 -1.916 1.596 1.00 0.00 S ATOM 0 H CYS A 3 -2.863 2.217 2.786 1.00 0.00 H new ATOM 0 HA CYS A 3 -4.059 0.420 0.665 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.645 0.340 1.268 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.095 0.035 2.934 1.00 0.00 H new ATOM 30 N SER A 4 -5.955 -0.168 2.033 1.00 0.00 N ATOM 31 CA SER A 4 -7.167 -0.637 2.764 1.00 0.00 C ATOM 32 C SER A 4 -6.910 -1.877 3.626 1.00 0.00 C ATOM 33 O SER A 4 -7.330 -1.961 4.764 1.00 0.00 O ATOM 34 CB SER A 4 -8.259 -0.954 1.729 1.00 0.00 C ATOM 35 OG SER A 4 -9.396 -1.335 2.493 1.00 0.00 O ATOM 0 H SER A 4 -6.084 -0.109 1.023 1.00 0.00 H new ATOM 0 HA SER A 4 -7.473 0.157 3.445 1.00 0.00 H new ATOM 0 HB2 SER A 4 -8.476 -0.086 1.106 1.00 0.00 H new ATOM 0 HB3 SER A 4 -7.947 -1.756 1.060 1.00 0.00 H new ATOM 0 HG SER A 4 -10.138 -1.551 1.890 1.00 0.00 H new ATOM 41 N TYR A 5 -6.215 -2.795 3.017 1.00 0.00 N ATOM 42 CA TYR A 5 -5.858 -4.085 3.671 1.00 0.00 C ATOM 43 C TYR A 5 -4.989 -3.892 4.936 1.00 0.00 C ATOM 44 O TYR A 5 -4.226 -2.951 4.998 1.00 0.00 O ATOM 45 CB TYR A 5 -5.129 -4.921 2.615 1.00 0.00 C ATOM 46 CG TYR A 5 -6.069 -5.107 1.408 1.00 0.00 C ATOM 47 CD1 TYR A 5 -7.008 -6.119 1.404 1.00 0.00 C ATOM 48 CD2 TYR A 5 -5.992 -4.264 0.314 1.00 0.00 C ATOM 49 CE1 TYR A 5 -7.855 -6.288 0.329 1.00 0.00 C ATOM 50 CE2 TYR A 5 -6.840 -4.434 -0.761 1.00 0.00 C ATOM 51 CZ TYR A 5 -7.777 -5.446 -0.760 1.00 0.00 C ATOM 52 OH TYR A 5 -8.625 -5.616 -1.834 1.00 0.00 O ATOM 0 H TYR A 5 -5.869 -2.701 2.062 1.00 0.00 H new ATOM 0 HA TYR A 5 -6.759 -4.587 4.022 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -4.209 -4.424 2.306 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -4.845 -5.889 3.027 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -7.080 -6.785 2.251 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -5.263 -3.467 0.301 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -8.584 -7.085 0.340 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -6.770 -3.770 -1.610 1.00 0.00 H new ATOM 0 HH TYR A 5 -8.434 -4.935 -2.513 1.00 0.00 H new ATOM 62 N PRO A 6 -5.125 -4.766 5.913 1.00 0.00 N ATOM 63 CA PRO A 6 -4.110 -4.903 7.002 1.00 0.00 C ATOM 64 C PRO A 6 -2.690 -5.266 6.496 1.00 0.00 C ATOM 65 O PRO A 6 -1.774 -4.519 6.788 1.00 0.00 O ATOM 66 CB PRO A 6 -4.679 -5.962 7.965 1.00 0.00 C ATOM 67 CG PRO A 6 -6.026 -6.443 7.393 1.00 0.00 C ATOM 68 CD PRO A 6 -6.287 -5.694 6.075 1.00 0.00 C ATOM 0 HA PRO A 6 -3.957 -3.945 7.498 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -3.987 -6.798 8.066 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -4.816 -5.539 8.960 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -6.002 -7.519 7.220 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -6.830 -6.252 8.104 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.358 -6.386 5.236 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.227 -5.144 6.114 1.00 0.00 H new ATOM 76 N PRO A 7 -2.503 -6.354 5.773 1.00 0.00 N ATOM 77 CA PRO A 7 -1.160 -6.742 5.248 1.00 0.00 C ATOM 78 C PRO A 7 -0.776 -5.769 4.123 1.00 0.00 C ATOM 79 O PRO A 7 -1.260 -5.869 3.012 1.00 0.00 O ATOM 80 CB PRO A 7 -1.312 -8.176 4.765 1.00 0.00 C ATOM 81 CG PRO A 7 -2.798 -8.324 4.448 1.00 0.00 C ATOM 82 CD PRO A 7 -3.547 -7.344 5.364 1.00 0.00 C ATOM 0 HA PRO A 7 -0.364 -6.689 5.990 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -0.699 -8.364 3.884 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -0.998 -8.887 5.529 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -2.994 -8.100 3.399 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -3.130 -9.347 4.622 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -4.371 -6.860 4.840 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -3.973 -7.853 6.228 1.00 0.00 H new ATOM 90 N CYS A 8 0.089 -4.856 4.473 1.00 0.00 N ATOM 91 CA CYS A 8 0.574 -3.825 3.503 1.00 0.00 C ATOM 92 C CYS A 8 2.053 -3.498 3.706 1.00 0.00 C ATOM 93 O CYS A 8 2.713 -4.037 4.574 1.00 0.00 O ATOM 94 CB CYS A 8 -0.248 -2.554 3.689 1.00 0.00 C ATOM 95 SG CYS A 8 -2.038 -2.658 3.452 1.00 0.00 S ATOM 0 H CYS A 8 0.489 -4.778 5.408 1.00 0.00 H new ATOM 0 HA CYS A 8 0.457 -4.225 2.496 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.066 -2.183 4.698 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.137 -1.803 2.999 1.00 0.00 H new ATOM 100 N PHE A 9 2.511 -2.603 2.869 1.00 0.00 N ATOM 101 CA PHE A 9 3.922 -2.145 2.903 1.00 0.00 C ATOM 102 C PHE A 9 4.244 -1.444 4.228 1.00 0.00 C ATOM 103 O PHE A 9 3.470 -0.655 4.736 1.00 0.00 O ATOM 104 CB PHE A 9 4.135 -1.199 1.700 1.00 0.00 C ATOM 105 CG PHE A 9 3.096 -0.058 1.690 1.00 0.00 C ATOM 106 CD1 PHE A 9 3.228 1.055 2.503 1.00 0.00 C ATOM 107 CD2 PHE A 9 2.000 -0.144 0.850 1.00 0.00 C ATOM 108 CE1 PHE A 9 2.282 2.060 2.474 1.00 0.00 C ATOM 109 CE2 PHE A 9 1.057 0.859 0.821 1.00 0.00 C ATOM 110 CZ PHE A 9 1.196 1.961 1.633 1.00 0.00 C ATOM 0 H PHE A 9 1.945 -2.161 2.145 1.00 0.00 H new ATOM 0 HA PHE A 9 4.598 -2.997 2.833 1.00 0.00 H new ATOM 0 HB2 PHE A 9 5.140 -0.778 1.740 1.00 0.00 H new ATOM 0 HB3 PHE A 9 4.064 -1.766 0.772 1.00 0.00 H new ATOM 0 HD1 PHE A 9 4.077 1.138 3.165 1.00 0.00 H new ATOM 0 HD2 PHE A 9 1.883 -1.006 0.211 1.00 0.00 H new ATOM 0 HE1 PHE A 9 2.394 2.925 3.111 1.00 0.00 H new ATOM 0 HE2 PHE A 9 0.207 0.781 0.160 1.00 0.00 H new ATOM 0 HZ PHE A 9 0.455 2.747 1.611 1.00 0.00 H new ATOM 120 N ALA A 10 5.392 -1.783 4.744 1.00 0.00 N ATOM 121 CA ALA A 10 5.874 -1.206 6.022 1.00 0.00 C ATOM 122 C ALA A 10 6.185 0.292 5.890 1.00 0.00 C ATOM 123 O ALA A 10 5.841 1.069 6.761 1.00 0.00 O ATOM 124 CB ALA A 10 7.135 -1.960 6.461 1.00 0.00 C ATOM 0 H ALA A 10 6.031 -2.455 4.318 1.00 0.00 H new ATOM 0 HA ALA A 10 5.086 -1.313 6.767 1.00 0.00 H new ATOM 0 HB1 ALA A 10 7.499 -1.544 7.401 1.00 0.00 H new ATOM 0 HB2 ALA A 10 6.899 -3.015 6.599 1.00 0.00 H new ATOM 0 HB3 ALA A 10 7.905 -1.857 5.696 1.00 0.00 H new ATOM 130 N THR A 11 6.823 0.643 4.799 1.00 0.00 N ATOM 131 CA THR A 11 7.198 2.068 4.535 1.00 0.00 C ATOM 132 C THR A 11 7.331 2.318 3.021 1.00 0.00 C ATOM 133 O THR A 11 8.383 2.115 2.444 1.00 0.00 O ATOM 134 CB THR A 11 8.551 2.384 5.241 1.00 0.00 C ATOM 135 OG1 THR A 11 8.325 2.161 6.625 1.00 0.00 O ATOM 136 CG2 THR A 11 8.901 3.884 5.163 1.00 0.00 C ATOM 0 H THR A 11 7.104 -0.010 4.068 1.00 0.00 H new ATOM 0 HA THR A 11 6.417 2.719 4.927 1.00 0.00 H new ATOM 0 HB THR A 11 9.335 1.784 4.779 1.00 0.00 H new ATOM 0 HG1 THR A 11 9.148 2.344 7.124 1.00 0.00 H new ATOM 0 HG21 THR A 11 9.851 4.063 5.667 1.00 0.00 H new ATOM 0 HG22 THR A 11 8.982 4.185 4.118 1.00 0.00 H new ATOM 0 HG23 THR A 11 8.118 4.466 5.649 1.00 0.00 H new ATOM 144 N ASN A 12 6.246 2.749 2.427 1.00 0.00 N ATOM 145 CA ASN A 12 6.221 3.044 0.956 1.00 0.00 C ATOM 146 C ASN A 12 5.584 4.441 0.777 1.00 0.00 C ATOM 147 O ASN A 12 4.570 4.707 1.395 1.00 0.00 O ATOM 148 CB ASN A 12 5.374 1.985 0.232 1.00 0.00 C ATOM 149 CG ASN A 12 5.395 2.242 -1.278 1.00 0.00 C ATOM 150 OD1 ASN A 12 4.641 3.041 -1.795 1.00 0.00 O ATOM 151 ND2 ASN A 12 6.245 1.586 -2.018 1.00 0.00 N ATOM 0 H ASN A 12 5.360 2.912 2.906 1.00 0.00 H new ATOM 0 HA ASN A 12 7.227 3.025 0.538 1.00 0.00 H new ATOM 0 HB2 ASN A 12 5.762 0.989 0.445 1.00 0.00 H new ATOM 0 HB3 ASN A 12 4.348 2.013 0.600 1.00 0.00 H new ATOM 0 HD21 ASN A 12 6.274 1.746 -3.025 1.00 0.00 H new ATOM 0 HD22 ASN A 12 6.881 0.913 -1.590 1.00 0.00 H new ATOM 158 N PRO A 13 6.168 5.292 -0.044 1.00 0.00 N ATOM 159 CA PRO A 13 5.681 6.694 -0.234 1.00 0.00 C ATOM 160 C PRO A 13 4.192 6.746 -0.605 1.00 0.00 C ATOM 161 O PRO A 13 3.460 7.576 -0.102 1.00 0.00 O ATOM 162 CB PRO A 13 6.564 7.304 -1.326 1.00 0.00 C ATOM 163 CG PRO A 13 7.559 6.223 -1.779 1.00 0.00 C ATOM 164 CD PRO A 13 7.368 4.990 -0.883 1.00 0.00 C ATOM 0 HA PRO A 13 5.757 7.260 0.694 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.956 7.641 -2.166 1.00 0.00 H new ATOM 0 HB3 PRO A 13 7.094 8.177 -0.946 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.389 5.964 -2.824 1.00 0.00 H new ATOM 0 HG3 PRO A 13 8.582 6.592 -1.705 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.214 4.091 -1.479 1.00 0.00 H new ATOM 0 HD3 PRO A 13 8.247 4.815 -0.263 1.00 0.00 H new ATOM 172 N ASP A 14 3.798 5.851 -1.476 1.00 0.00 N ATOM 173 CA ASP A 14 2.372 5.797 -1.919 1.00 0.00 C ATOM 174 C ASP A 14 1.490 5.333 -0.747 1.00 0.00 C ATOM 175 O ASP A 14 1.471 4.167 -0.403 1.00 0.00 O ATOM 176 CB ASP A 14 2.257 4.816 -3.106 1.00 0.00 C ATOM 177 CG ASP A 14 0.795 4.756 -3.587 1.00 0.00 C ATOM 178 OD1 ASP A 14 0.454 5.602 -4.398 1.00 0.00 O ATOM 179 OD2 ASP A 14 0.101 3.870 -3.113 1.00 0.00 O ATOM 0 H ASP A 14 4.407 5.152 -1.901 1.00 0.00 H new ATOM 0 HA ASP A 14 2.036 6.784 -2.236 1.00 0.00 H new ATOM 0 HB2 ASP A 14 2.906 5.138 -3.921 1.00 0.00 H new ATOM 0 HB3 ASP A 14 2.592 3.824 -2.805 1.00 0.00 H new ATOM 184 N CYS A 15 0.791 6.286 -0.183 1.00 0.00 N ATOM 185 CA CYS A 15 -0.122 6.044 0.965 1.00 0.00 C ATOM 186 C CYS A 15 -0.915 7.320 1.266 1.00 0.00 C ATOM 187 O CYS A 15 -2.121 7.307 1.415 1.00 0.00 O ATOM 188 CB CYS A 15 0.701 5.638 2.200 1.00 0.00 C ATOM 189 SG CYS A 15 -0.167 5.345 3.762 1.00 0.00 S ATOM 0 H CYS A 15 0.821 7.259 -0.488 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.815 5.241 0.716 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.247 4.729 1.949 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.443 6.418 2.375 1.00 0.00 H new