USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 110 hydrogens (27 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 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot -15:sc= 0.851 USER MOD Single : A 7 LYS NZ :NH3+ 154:sc= -0.693 (180deg=-1.51) USER MOD Single : A 11 ASN : amide:sc= -3.69! C(o=-3.7!,f=-6!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 2 -5.709 2.992 2.388 1.00 0.00 N ATOM 2 CA GLY A 2 -5.739 3.977 3.479 1.00 0.00 C ATOM 3 C GLY A 2 -4.284 4.194 3.921 1.00 0.00 C ATOM 4 O GLY A 2 -3.617 5.110 3.484 1.00 0.00 O ATOM 0 HA2 GLY A 2 -6.185 4.913 3.142 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -6.346 3.616 4.309 1.00 0.00 H new ATOM 8 N LYS A 3 -3.791 3.335 4.768 1.00 0.00 N ATOM 9 CA LYS A 3 -2.375 3.431 5.246 1.00 0.00 C ATOM 10 C LYS A 3 -1.588 2.240 4.736 1.00 0.00 C ATOM 11 O LYS A 3 -0.375 2.195 4.794 1.00 0.00 O ATOM 12 CB LYS A 3 -2.392 3.380 6.756 1.00 0.00 C ATOM 13 CG LYS A 3 -2.524 4.795 7.306 1.00 0.00 C ATOM 14 CD LYS A 3 -2.401 4.764 8.829 1.00 0.00 C ATOM 15 CE LYS A 3 -3.109 5.980 9.426 1.00 0.00 C ATOM 16 NZ LYS A 3 -4.318 5.532 10.173 1.00 0.00 N ATOM 0 H LYS A 3 -4.317 2.553 5.159 1.00 0.00 H new ATOM 0 HA LYS A 3 -1.918 4.353 4.887 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -3.223 2.764 7.101 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -1.477 2.917 7.126 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -1.751 5.435 6.881 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -3.485 5.221 7.017 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -2.840 3.846 9.221 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -1.350 4.764 9.119 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -2.434 6.516 10.093 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -3.393 6.674 8.635 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -4.801 6.358 10.580 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -4.964 5.038 9.524 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -4.034 4.886 10.937 1.00 0.00 H new ATOM 30 N VAL A 4 -2.280 1.292 4.213 1.00 0.00 N ATOM 31 CA VAL A 4 -1.685 0.103 3.656 1.00 0.00 C ATOM 32 C VAL A 4 -1.502 0.474 2.216 1.00 0.00 C ATOM 33 O VAL A 4 -0.894 -0.164 1.404 1.00 0.00 O ATOM 34 CB VAL A 4 -2.825 -0.855 3.798 1.00 0.00 C ATOM 35 CG1 VAL A 4 -4.058 -0.053 3.356 1.00 0.00 C ATOM 36 CG2 VAL A 4 -2.646 -2.069 2.918 1.00 0.00 C ATOM 0 H VAL A 4 -3.298 1.310 4.153 1.00 0.00 H new ATOM 0 HA VAL A 4 -0.756 -0.278 4.079 1.00 0.00 H new ATOM 0 HB VAL A 4 -2.907 -1.234 4.817 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -4.946 -0.681 3.428 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -4.176 0.818 4.001 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -3.928 0.274 2.324 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -3.494 -2.741 3.049 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -2.588 -1.757 1.875 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -1.727 -2.586 3.194 1.00 0.00 H new ATOM 46 N LEU A 5 -2.175 1.534 1.979 1.00 0.00 N ATOM 47 CA LEU A 5 -2.369 2.169 0.767 1.00 0.00 C ATOM 48 C LEU A 5 -1.069 2.420 0.087 1.00 0.00 C ATOM 49 O LEU A 5 -1.021 2.940 -1.012 1.00 0.00 O ATOM 50 CB LEU A 5 -3.061 3.418 1.183 1.00 0.00 C ATOM 51 CG LEU A 5 -3.142 4.430 0.040 1.00 0.00 C ATOM 52 CD1 LEU A 5 -4.303 5.394 0.300 1.00 0.00 C ATOM 53 CD2 LEU A 5 -1.835 5.228 -0.049 1.00 0.00 C ATOM 0 H LEU A 5 -2.655 2.023 2.734 1.00 0.00 H new ATOM 0 HA LEU A 5 -2.941 1.596 0.037 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -4.067 3.179 1.528 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -2.532 3.863 2.026 1.00 0.00 H new ATOM 0 HG LEU A 5 -3.302 3.898 -0.898 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -4.364 6.117 -0.513 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -5.236 4.833 0.358 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -4.137 5.919 1.241 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.902 5.946 -0.866 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -1.668 5.759 0.888 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -1.004 4.546 -0.232 1.00 0.00 H new ATOM 65 N SER A 6 -0.002 2.073 0.733 1.00 0.00 N ATOM 66 CA SER A 6 1.296 2.315 0.109 1.00 0.00 C ATOM 67 C SER A 6 2.130 1.031 -0.131 1.00 0.00 C ATOM 68 O SER A 6 3.245 1.102 -0.611 1.00 0.00 O ATOM 69 CB SER A 6 2.046 3.328 0.976 1.00 0.00 C ATOM 70 OG SER A 6 3.353 3.527 0.456 1.00 0.00 O ATOM 0 H SER A 6 0.020 1.638 1.655 1.00 0.00 H new ATOM 0 HA SER A 6 1.129 2.711 -0.893 1.00 0.00 H new ATOM 0 HB2 SER A 6 1.505 4.274 0.998 1.00 0.00 H new ATOM 0 HB3 SER A 6 2.104 2.970 2.004 1.00 0.00 H new ATOM 0 HG SER A 6 3.564 2.813 -0.181 1.00 0.00 H new ATOM 76 N LYS A 7 1.622 -0.126 0.195 1.00 0.00 N ATOM 77 CA LYS A 7 2.388 -1.390 -0.008 1.00 0.00 C ATOM 78 C LYS A 7 1.669 -2.219 -1.068 1.00 0.00 C ATOM 79 O LYS A 7 2.258 -2.779 -1.972 1.00 0.00 O ATOM 80 CB LYS A 7 2.353 -2.117 1.306 1.00 0.00 C ATOM 81 CG LYS A 7 1.036 -1.729 1.946 1.00 0.00 C ATOM 82 CD LYS A 7 0.839 -2.528 3.227 1.00 0.00 C ATOM 83 CE LYS A 7 2.015 -2.278 4.176 1.00 0.00 C ATOM 84 NZ LYS A 7 2.352 -0.824 4.183 1.00 0.00 N ATOM 0 H LYS A 7 0.694 -0.251 0.600 1.00 0.00 H new ATOM 0 HA LYS A 7 3.413 -1.207 -0.329 1.00 0.00 H new ATOM 0 HB2 LYS A 7 2.416 -3.195 1.160 1.00 0.00 H new ATOM 0 HB3 LYS A 7 3.195 -1.831 1.936 1.00 0.00 H new ATOM 0 HG2 LYS A 7 1.027 -0.661 2.166 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.214 -1.920 1.256 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -0.096 -2.240 3.707 1.00 0.00 H new ATOM 0 HD3 LYS A 7 0.764 -3.591 2.997 1.00 0.00 H new ATOM 0 HE2 LYS A 7 1.759 -2.607 5.183 1.00 0.00 H new ATOM 0 HE3 LYS A 7 2.880 -2.861 3.860 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 2.803 -0.576 5.087 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 3.006 -0.615 3.402 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 1.483 -0.266 4.065 1.00 0.00 H new ATOM 98 N ILE A 8 0.369 -2.251 -0.953 1.00 0.00 N ATOM 99 CA ILE A 8 -0.488 -2.973 -1.915 1.00 0.00 C ATOM 100 C ILE A 8 -0.379 -2.244 -3.243 1.00 0.00 C ATOM 101 O ILE A 8 -1.004 -2.535 -4.243 1.00 0.00 O ATOM 102 CB ILE A 8 -1.870 -3.211 -1.303 1.00 0.00 C ATOM 103 CG1 ILE A 8 -3.035 -2.801 -2.191 1.00 0.00 C ATOM 104 CG2 ILE A 8 -1.935 -2.539 0.029 1.00 0.00 C ATOM 105 CD1 ILE A 8 -3.359 -1.360 -1.921 1.00 0.00 C ATOM 0 H ILE A 8 -0.144 -1.788 -0.203 1.00 0.00 H new ATOM 0 HA ILE A 8 -0.173 -3.993 -2.137 1.00 0.00 H new ATOM 0 HB ILE A 8 -1.986 -4.289 -1.190 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -2.778 -2.941 -3.241 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.903 -3.428 -1.989 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -2.917 -2.704 0.472 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -1.168 -2.953 0.683 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -1.768 -1.469 -0.095 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -4.193 -1.050 -2.551 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -3.631 -1.239 -0.873 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -2.488 -0.743 -2.144 1.00 0.00 H new ATOM 117 N PHE A 9 0.511 -1.302 -3.204 1.00 0.00 N ATOM 118 CA PHE A 9 0.878 -0.448 -4.349 1.00 0.00 C ATOM 119 C PHE A 9 2.102 -1.026 -5.040 1.00 0.00 C ATOM 120 O PHE A 9 2.619 -0.480 -5.994 1.00 0.00 O ATOM 121 CB PHE A 9 1.139 0.907 -3.727 1.00 0.00 C ATOM 122 CG PHE A 9 -0.138 1.132 -3.012 1.00 0.00 C ATOM 123 CD1 PHE A 9 -0.418 0.472 -1.807 1.00 0.00 C ATOM 124 CD2 PHE A 9 -1.130 1.853 -3.645 1.00 0.00 C ATOM 125 CE1 PHE A 9 -1.646 0.589 -1.287 1.00 0.00 C ATOM 126 CE2 PHE A 9 -2.382 1.923 -3.126 1.00 0.00 C ATOM 127 CZ PHE A 9 -2.630 1.298 -1.946 1.00 0.00 C ATOM 0 H PHE A 9 1.034 -1.079 -2.357 1.00 0.00 H new ATOM 0 HA PHE A 9 0.111 -0.380 -5.120 1.00 0.00 H new ATOM 0 HB2 PHE A 9 1.995 0.894 -3.052 1.00 0.00 H new ATOM 0 HB3 PHE A 9 1.335 1.675 -4.475 1.00 0.00 H new ATOM 0 HD1 PHE A 9 0.339 -0.117 -1.310 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -0.907 2.369 -4.567 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -1.870 0.122 -0.339 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -3.163 2.463 -3.640 1.00 0.00 H new ATOM 0 HZ PHE A 9 -3.618 1.357 -1.514 1.00 0.00 H new ATOM 137 N GLY A 10 2.553 -2.145 -4.561 1.00 0.00 N ATOM 138 CA GLY A 10 3.740 -2.801 -5.182 1.00 0.00 C ATOM 139 C GLY A 10 4.958 -2.638 -4.274 1.00 0.00 C ATOM 140 O GLY A 10 6.071 -2.492 -4.736 1.00 0.00 O ATOM 0 H GLY A 10 2.153 -2.639 -3.764 1.00 0.00 H new ATOM 0 HA2 GLY A 10 3.537 -3.859 -5.347 1.00 0.00 H new ATOM 0 HA3 GLY A 10 3.941 -2.360 -6.158 1.00 0.00 H new ATOM 144 N ASN A 11 4.760 -2.667 -2.987 1.00 0.00 N ATOM 145 CA ASN A 11 5.910 -2.516 -2.056 1.00 0.00 C ATOM 146 C ASN A 11 5.572 -3.176 -0.719 1.00 0.00 C ATOM 147 O ASN A 11 5.734 -2.590 0.335 1.00 0.00 O ATOM 148 CB ASN A 11 6.198 -1.030 -1.840 1.00 0.00 C ATOM 149 CG ASN A 11 5.468 -0.211 -2.906 1.00 0.00 C ATOM 150 OD1 ASN A 11 5.870 -0.186 -4.053 1.00 0.00 O ATOM 151 ND2 ASN A 11 4.403 0.465 -2.574 1.00 0.00 N ATOM 0 H ASN A 11 3.851 -2.789 -2.540 1.00 0.00 H new ATOM 0 HA ASN A 11 6.791 -2.996 -2.482 1.00 0.00 H new ATOM 0 HB2 ASN A 11 5.872 -0.726 -0.845 1.00 0.00 H new ATOM 0 HB3 ASN A 11 7.271 -0.844 -1.894 1.00 0.00 H new ATOM 0 HD21 ASN A 11 3.908 1.014 -3.277 1.00 0.00 H new ATOM 0 HD22 ASN A 11 4.065 0.444 -1.612 1.00 0.00 H new TER 158 ASN A 11 HETATM 159 C1 MYR A 1 -6.363 3.194 1.279 1.00 0.00 C HETATM 160 O1 MYR A 1 -7.026 4.189 1.063 1.00 0.00 O HETATM 161 C2 MYR A 1 -6.034 2.148 0.213 1.00 0.00 C HETATM 162 C3 MYR A 1 -6.034 0.770 0.873 1.00 0.00 C HETATM 163 C4 MYR A 1 -5.027 -0.158 0.168 1.00 0.00 C HETATM 164 C5 MYR A 1 -5.621 -1.597 0.133 1.00 0.00 C HETATM 165 C6 MYR A 1 -7.032 -1.675 -0.519 1.00 0.00 C HETATM 166 C7 MYR A 1 -7.229 -0.627 -1.636 1.00 0.00 C HETATM 167 C8 MYR A 1 -8.307 -1.095 -2.623 1.00 0.00 C HETATM 168 C9 MYR A 1 -7.900 -0.671 -4.036 1.00 0.00 C HETATM 169 C10 MYR A 1 -7.056 -1.784 -4.666 1.00 0.00 C HETATM 170 C11 MYR A 1 -6.084 -1.199 -5.705 1.00 0.00 C HETATM 171 C12 MYR A 1 -4.631 -1.522 -5.309 1.00 0.00 C HETATM 172 C13 MYR A 1 -4.399 -3.044 -5.251 1.00 0.00 C HETATM 173 C14 MYR A 1 -5.191 -3.758 -6.353 1.00 0.00 C HETATM 0 H143 MYR A 1 -6.255 -3.560 -6.223 1.00 0.00 H new HETATM 0 H142 MYR A 1 -4.870 -3.391 -7.328 1.00 0.00 H new HETATM 0 H141 MYR A 1 -5.012 -4.831 -6.293 1.00 0.00 H new HETATM 0 H132 MYR A 1 -3.336 -3.259 -5.363 1.00 0.00 H new HETATM 0 H131 MYR A 1 -4.700 -3.425 -4.275 1.00 0.00 H new HETATM 0 H122 MYR A 1 -3.946 -1.073 -6.029 1.00 0.00 H new HETATM 0 H121 MYR A 1 -4.408 -1.079 -4.338 1.00 0.00 H new HETATM 0 H112 MYR A 1 -6.301 -1.611 -6.690 1.00 0.00 H new HETATM 0 H111 MYR A 1 -6.219 -0.120 -5.774 1.00 0.00 H new HETATM 0 H102 MYR A 1 -6.497 -2.308 -3.891 1.00 0.00 H new HETATM 0 H101 MYR A 1 -7.707 -2.518 -5.141 1.00 0.00 H new HETATM 0 H92 MYR A 1 -8.786 -0.481 -4.642 1.00 0.00 H new HETATM 0 H91 MYR A 1 -7.332 0.259 -4.001 1.00 0.00 H new HETATM 0 H82 MYR A 1 -8.421 -2.178 -2.572 1.00 0.00 H new HETATM 0 H81 MYR A 1 -9.272 -0.660 -2.362 1.00 0.00 H new HETATM 0 H72 MYR A 1 -7.517 0.330 -1.200 1.00 0.00 H new HETATM 0 H71 MYR A 1 -6.289 -0.467 -2.163 1.00 0.00 H new HETATM 0 H62 MYR A 1 -7.183 -2.673 -0.931 1.00 0.00 H new HETATM 0 H61 MYR A 1 -7.792 -1.529 0.249 1.00 0.00 H new HETATM 0 H52 MYR A 1 -4.940 -2.248 -0.415 1.00 0.00 H new HETATM 0 H51 MYR A 1 -5.679 -1.982 1.151 1.00 0.00 H new HETATM 0 H42 MYR A 1 -4.831 0.195 -0.844 1.00 0.00 H new HETATM 0 H41 MYR A 1 -4.074 -0.154 0.697 1.00 0.00 H new HETATM 0 H32 MYR A 1 -5.776 0.864 1.928 1.00 0.00 H new HETATM 0 H31 MYR A 1 -7.033 0.337 0.827 1.00 0.00 H new HETATM 0 H22 MYR A 1 -6.768 2.183 -0.592 1.00 0.00 H new HETATM 0 H21 MYR A 1 -5.061 2.355 -0.234 1.00 0.00 H new