USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 89 hydrogens (2 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 1 GLY N :NH3+ 171:sc= 0 (180deg=-0.0648) 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= -0.21 USER MOD Single : A 12 ASN : amide:sc= -5.17 K(o=-5.2,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -4.051 5.538 5.477 1.00 0.00 N ATOM 2 CA GLY A 1 -4.507 4.147 5.196 1.00 0.00 C ATOM 3 C GLY A 1 -4.730 3.958 3.692 1.00 0.00 C ATOM 4 O GLY A 1 -5.737 3.414 3.282 1.00 0.00 O ATOM 0 H1 GLY A 1 -4.049 5.702 6.504 1.00 0.00 H new ATOM 0 H2 GLY A 1 -3.089 5.670 5.104 1.00 0.00 H new ATOM 0 H3 GLY A 1 -4.696 6.214 5.020 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -3.764 3.434 5.554 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -5.431 3.943 5.737 1.00 0.00 H new ATOM 10 N CYS A 2 -3.771 4.419 2.925 1.00 0.00 N ATOM 11 CA CYS A 2 -3.816 4.320 1.433 1.00 0.00 C ATOM 12 C CYS A 2 -4.181 2.894 0.984 1.00 0.00 C ATOM 13 O CYS A 2 -4.985 2.704 0.093 1.00 0.00 O ATOM 14 CB CYS A 2 -2.438 4.720 0.893 1.00 0.00 C ATOM 15 SG CYS A 2 -2.180 4.745 -0.898 1.00 0.00 S ATOM 0 H CYS A 2 -2.932 4.874 3.285 1.00 0.00 H new ATOM 0 HA CYS A 2 -4.584 4.986 1.040 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -2.210 5.716 1.274 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.704 4.039 1.323 1.00 0.00 H new ATOM 20 N CYS A 3 -3.562 1.941 1.637 1.00 0.00 N ATOM 21 CA CYS A 3 -3.795 0.495 1.341 1.00 0.00 C ATOM 22 C CYS A 3 -4.833 0.041 2.385 1.00 0.00 C ATOM 23 O CYS A 3 -4.535 -0.092 3.557 1.00 0.00 O ATOM 24 CB CYS A 3 -2.435 -0.210 1.478 1.00 0.00 C ATOM 25 SG CYS A 3 -2.278 -1.979 1.122 1.00 0.00 S ATOM 0 H CYS A 3 -2.887 2.112 2.383 1.00 0.00 H new ATOM 0 HA CYS A 3 -4.174 0.273 0.343 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.734 0.313 0.827 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.094 -0.056 2.502 1.00 0.00 H new ATOM 30 N SER A 4 -6.028 -0.177 1.897 1.00 0.00 N ATOM 31 CA SER A 4 -7.194 -0.612 2.723 1.00 0.00 C ATOM 32 C SER A 4 -6.911 -1.839 3.589 1.00 0.00 C ATOM 33 O SER A 4 -7.301 -1.915 4.738 1.00 0.00 O ATOM 34 CB SER A 4 -8.364 -0.918 1.775 1.00 0.00 C ATOM 35 OG SER A 4 -9.452 -1.261 2.622 1.00 0.00 O ATOM 0 H SER A 4 -6.251 -0.064 0.908 1.00 0.00 H new ATOM 0 HA SER A 4 -7.427 0.200 3.412 1.00 0.00 H new ATOM 0 HB2 SER A 4 -8.605 -0.054 1.156 1.00 0.00 H new ATOM 0 HB3 SER A 4 -8.119 -1.737 1.099 1.00 0.00 H new ATOM 0 HG SER A 4 -10.239 -1.468 2.076 1.00 0.00 H new ATOM 41 N TYR A 5 -6.227 -2.757 2.969 1.00 0.00 N ATOM 42 CA TYR A 5 -5.852 -4.038 3.630 1.00 0.00 C ATOM 43 C TYR A 5 -4.934 -3.829 4.857 1.00 0.00 C ATOM 44 O TYR A 5 -4.100 -2.946 4.837 1.00 0.00 O ATOM 45 CB TYR A 5 -5.177 -4.892 2.556 1.00 0.00 C ATOM 46 CG TYR A 5 -6.175 -5.076 1.397 1.00 0.00 C ATOM 47 CD1 TYR A 5 -7.154 -6.048 1.466 1.00 0.00 C ATOM 48 CD2 TYR A 5 -6.110 -4.270 0.274 1.00 0.00 C ATOM 49 CE1 TYR A 5 -8.051 -6.214 0.433 1.00 0.00 C ATOM 50 CE2 TYR A 5 -7.009 -4.438 -0.760 1.00 0.00 C ATOM 51 CZ TYR A 5 -7.985 -5.410 -0.687 1.00 0.00 C ATOM 52 OH TYR A 5 -8.883 -5.576 -1.722 1.00 0.00 O ATOM 0 H TYR A 5 -5.903 -2.671 2.006 1.00 0.00 H new ATOM 0 HA TYR A 5 -6.738 -4.532 4.029 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -4.266 -4.409 2.202 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -4.886 -5.859 2.966 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -7.217 -6.683 2.337 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -5.351 -3.505 0.206 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -8.811 -6.978 0.500 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -6.948 -3.804 -1.632 1.00 0.00 H new ATOM 0 HH TYR A 5 -8.691 -4.925 -2.429 1.00 0.00 H new ATOM 62 N PRO A 6 -5.103 -4.625 5.895 1.00 0.00 N ATOM 63 CA PRO A 6 -4.105 -4.704 7.005 1.00 0.00 C ATOM 64 C PRO A 6 -2.680 -5.097 6.531 1.00 0.00 C ATOM 65 O PRO A 6 -1.756 -4.362 6.825 1.00 0.00 O ATOM 66 CB PRO A 6 -4.686 -5.712 8.014 1.00 0.00 C ATOM 67 CG PRO A 6 -6.044 -6.192 7.469 1.00 0.00 C ATOM 68 CD PRO A 6 -6.285 -5.517 6.109 1.00 0.00 C ATOM 0 HA PRO A 6 -3.959 -3.722 7.456 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -4.008 -6.555 8.146 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -4.810 -5.246 8.992 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -6.047 -7.277 7.360 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -6.843 -5.939 8.165 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.369 -6.256 5.312 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.213 -4.946 6.113 1.00 0.00 H new ATOM 76 N PRO A 7 -2.504 -6.201 5.829 1.00 0.00 N ATOM 77 CA PRO A 7 -1.163 -6.623 5.321 1.00 0.00 C ATOM 78 C PRO A 7 -0.773 -5.708 4.151 1.00 0.00 C ATOM 79 O PRO A 7 -1.218 -5.888 3.033 1.00 0.00 O ATOM 80 CB PRO A 7 -1.326 -8.078 4.912 1.00 0.00 C ATOM 81 CG PRO A 7 -2.811 -8.227 4.589 1.00 0.00 C ATOM 82 CD PRO A 7 -3.559 -7.183 5.432 1.00 0.00 C ATOM 0 HA PRO A 7 -0.364 -6.539 6.057 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -0.707 -8.318 4.048 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -1.026 -8.751 5.715 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -2.993 -8.067 3.526 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -3.158 -9.233 4.824 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -4.352 -6.704 4.859 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -4.027 -7.638 6.305 1.00 0.00 H new ATOM 90 N CYS A 8 0.054 -4.750 4.470 1.00 0.00 N ATOM 91 CA CYS A 8 0.539 -3.765 3.455 1.00 0.00 C ATOM 92 C CYS A 8 1.932 -3.244 3.779 1.00 0.00 C ATOM 93 O CYS A 8 2.471 -3.458 4.849 1.00 0.00 O ATOM 94 CB CYS A 8 -0.413 -2.566 3.401 1.00 0.00 C ATOM 95 SG CYS A 8 -2.151 -2.802 2.960 1.00 0.00 S ATOM 0 H CYS A 8 0.422 -4.604 5.410 1.00 0.00 H new ATOM 0 HA CYS A 8 0.573 -4.286 2.498 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.390 -2.091 4.382 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.006 -1.852 2.692 1.00 0.00 H new ATOM 100 N PHE A 9 2.454 -2.563 2.794 1.00 0.00 N ATOM 101 CA PHE A 9 3.801 -1.950 2.884 1.00 0.00 C ATOM 102 C PHE A 9 3.758 -0.859 3.961 1.00 0.00 C ATOM 103 O PHE A 9 2.769 -0.166 4.112 1.00 0.00 O ATOM 104 CB PHE A 9 4.146 -1.379 1.490 1.00 0.00 C ATOM 105 CG PHE A 9 3.004 -0.469 0.997 1.00 0.00 C ATOM 106 CD1 PHE A 9 2.908 0.854 1.385 1.00 0.00 C ATOM 107 CD2 PHE A 9 2.041 -0.994 0.153 1.00 0.00 C ATOM 108 CE1 PHE A 9 1.863 1.637 0.936 1.00 0.00 C ATOM 109 CE2 PHE A 9 1.000 -0.214 -0.296 1.00 0.00 C ATOM 110 CZ PHE A 9 0.909 1.100 0.096 1.00 0.00 C ATOM 0 H PHE A 9 1.982 -2.404 1.904 1.00 0.00 H new ATOM 0 HA PHE A 9 4.570 -2.670 3.165 1.00 0.00 H new ATOM 0 HB2 PHE A 9 5.077 -0.814 1.539 1.00 0.00 H new ATOM 0 HB3 PHE A 9 4.304 -2.193 0.783 1.00 0.00 H new ATOM 0 HD1 PHE A 9 3.653 1.277 2.042 1.00 0.00 H new ATOM 0 HD2 PHE A 9 2.107 -2.027 -0.156 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.792 2.670 1.242 1.00 0.00 H new ATOM 0 HE2 PHE A 9 0.255 -0.634 -0.956 1.00 0.00 H new ATOM 0 HZ PHE A 9 0.091 1.712 -0.253 1.00 0.00 H new ATOM 120 N ALA A 10 4.845 -0.760 4.673 1.00 0.00 N ATOM 121 CA ALA A 10 4.984 0.246 5.767 1.00 0.00 C ATOM 122 C ALA A 10 4.584 1.664 5.326 1.00 0.00 C ATOM 123 O ALA A 10 3.550 2.159 5.730 1.00 0.00 O ATOM 124 CB ALA A 10 6.446 0.234 6.252 1.00 0.00 C ATOM 0 H ALA A 10 5.666 -1.350 4.540 1.00 0.00 H new ATOM 0 HA ALA A 10 4.303 -0.029 6.573 1.00 0.00 H new ATOM 0 HB1 ALA A 10 6.570 0.963 7.053 1.00 0.00 H new ATOM 0 HB2 ALA A 10 6.698 -0.759 6.624 1.00 0.00 H new ATOM 0 HB3 ALA A 10 7.106 0.490 5.423 1.00 0.00 H new ATOM 130 N THR A 11 5.413 2.269 4.511 1.00 0.00 N ATOM 131 CA THR A 11 5.140 3.652 4.009 1.00 0.00 C ATOM 132 C THR A 11 5.811 3.839 2.638 1.00 0.00 C ATOM 133 O THR A 11 6.954 4.245 2.546 1.00 0.00 O ATOM 134 CB THR A 11 5.701 4.688 5.027 1.00 0.00 C ATOM 135 OG1 THR A 11 5.016 4.433 6.245 1.00 0.00 O ATOM 136 CG2 THR A 11 5.272 6.122 4.659 1.00 0.00 C ATOM 0 H THR A 11 6.280 1.857 4.167 1.00 0.00 H new ATOM 0 HA THR A 11 4.066 3.803 3.902 1.00 0.00 H new ATOM 0 HB THR A 11 6.787 4.605 5.061 1.00 0.00 H new ATOM 0 HG1 THR A 11 5.328 5.057 6.933 1.00 0.00 H new ATOM 0 HG21 THR A 11 5.679 6.822 5.388 1.00 0.00 H new ATOM 0 HG22 THR A 11 5.649 6.371 3.667 1.00 0.00 H new ATOM 0 HG23 THR A 11 4.184 6.188 4.661 1.00 0.00 H new ATOM 144 N ASN A 12 5.061 3.528 1.612 1.00 0.00 N ATOM 145 CA ASN A 12 5.570 3.658 0.211 1.00 0.00 C ATOM 146 C ASN A 12 5.147 5.052 -0.316 1.00 0.00 C ATOM 147 O ASN A 12 4.016 5.441 -0.094 1.00 0.00 O ATOM 148 CB ASN A 12 4.944 2.533 -0.637 1.00 0.00 C ATOM 149 CG ASN A 12 5.468 2.586 -2.077 1.00 0.00 C ATOM 150 OD1 ASN A 12 6.237 1.748 -2.505 1.00 0.00 O ATOM 151 ND2 ASN A 12 5.078 3.554 -2.859 1.00 0.00 N ATOM 0 H ASN A 12 4.103 3.184 1.686 1.00 0.00 H new ATOM 0 HA ASN A 12 6.655 3.569 0.162 1.00 0.00 H new ATOM 0 HB2 ASN A 12 5.177 1.564 -0.195 1.00 0.00 H new ATOM 0 HB3 ASN A 12 3.858 2.631 -0.636 1.00 0.00 H new ATOM 0 HD21 ASN A 12 5.418 3.602 -3.819 1.00 0.00 H new ATOM 0 HD22 ASN A 12 4.433 4.263 -2.510 1.00 0.00 H new ATOM 158 N PRO A 13 6.030 5.768 -0.986 1.00 0.00 N ATOM 159 CA PRO A 13 5.713 7.122 -1.539 1.00 0.00 C ATOM 160 C PRO A 13 4.487 7.043 -2.459 1.00 0.00 C ATOM 161 O PRO A 13 3.478 7.671 -2.207 1.00 0.00 O ATOM 162 CB PRO A 13 6.977 7.580 -2.279 1.00 0.00 C ATOM 163 CG PRO A 13 7.980 6.416 -2.239 1.00 0.00 C ATOM 164 CD PRO A 13 7.432 5.344 -1.283 1.00 0.00 C ATOM 0 HA PRO A 13 5.454 7.840 -0.761 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.742 7.849 -3.309 1.00 0.00 H new ATOM 0 HB3 PRO A 13 7.399 8.467 -1.806 1.00 0.00 H new ATOM 0 HG2 PRO A 13 8.120 6.000 -3.237 1.00 0.00 H new ATOM 0 HG3 PRO A 13 8.955 6.766 -1.900 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.456 4.356 -1.743 1.00 0.00 H new ATOM 0 HD3 PRO A 13 8.028 5.286 -0.372 1.00 0.00 H new ATOM 172 N ASP A 14 4.631 6.261 -3.499 1.00 0.00 N ATOM 173 CA ASP A 14 3.531 6.069 -4.492 1.00 0.00 C ATOM 174 C ASP A 14 2.743 4.838 -4.010 1.00 0.00 C ATOM 175 O ASP A 14 2.649 3.827 -4.680 1.00 0.00 O ATOM 176 CB ASP A 14 4.180 5.849 -5.879 1.00 0.00 C ATOM 177 CG ASP A 14 3.092 5.679 -6.957 1.00 0.00 C ATOM 178 OD1 ASP A 14 2.453 6.678 -7.245 1.00 0.00 O ATOM 179 OD2 ASP A 14 2.961 4.563 -7.433 1.00 0.00 O ATOM 0 H ASP A 14 5.482 5.737 -3.705 1.00 0.00 H new ATOM 0 HA ASP A 14 2.857 6.921 -4.577 1.00 0.00 H new ATOM 0 HB2 ASP A 14 4.819 6.696 -6.128 1.00 0.00 H new ATOM 0 HB3 ASP A 14 4.818 4.965 -5.854 1.00 0.00 H new ATOM 184 N CYS A 15 2.202 4.987 -2.825 1.00 0.00 N ATOM 185 CA CYS A 15 1.402 3.920 -2.164 1.00 0.00 C ATOM 186 C CYS A 15 0.304 3.343 -3.072 1.00 0.00 C ATOM 187 O CYS A 15 -0.307 4.037 -3.860 1.00 0.00 O ATOM 188 CB CYS A 15 0.775 4.515 -0.904 1.00 0.00 C ATOM 189 SG CYS A 15 -0.474 5.809 -1.090 1.00 0.00 S ATOM 0 H CYS A 15 2.289 5.840 -2.272 1.00 0.00 H new ATOM 0 HA CYS A 15 2.068 3.091 -1.926 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.324 3.698 -0.341 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.581 4.918 -0.291 1.00 0.00 H new HETATM 194 N NH2 A 16 0.027 2.071 -2.988 1.00 0.00 N TER 197 NH2 A 16