USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=1 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 Set 1.1: A 6 SER OG : rot -7:sc= 0.88 USER MOD Set 1.2: A 11 ASN : amide:sc= -4.78! C(o=-3.9!,f=-4.2!) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 2 -5.657 3.125 2.240 1.00 0.00 N ATOM 2 CA GLY A 2 -5.677 4.173 3.276 1.00 0.00 C ATOM 3 C GLY A 2 -4.238 4.338 3.805 1.00 0.00 C ATOM 4 O GLY A 2 -3.519 5.238 3.416 1.00 0.00 O ATOM 0 HA2 GLY A 2 -6.042 5.113 2.862 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -6.353 3.897 4.086 1.00 0.00 H new ATOM 8 N LYS A 3 -3.819 3.461 4.684 1.00 0.00 N ATOM 9 CA LYS A 3 -2.427 3.519 5.252 1.00 0.00 C ATOM 10 C LYS A 3 -1.643 2.299 4.790 1.00 0.00 C ATOM 11 O LYS A 3 -0.429 2.253 4.836 1.00 0.00 O ATOM 12 CB LYS A 3 -2.531 3.477 6.763 1.00 0.00 C ATOM 13 CG LYS A 3 -2.859 4.873 7.297 1.00 0.00 C ATOM 14 CD LYS A 3 -1.577 5.704 7.396 1.00 0.00 C ATOM 15 CE LYS A 3 -1.922 7.193 7.315 1.00 0.00 C ATOM 16 NZ LYS A 3 -0.701 7.968 6.957 1.00 0.00 N ATOM 0 H LYS A 3 -4.389 2.694 5.040 1.00 0.00 H new ATOM 0 HA LYS A 3 -1.925 4.428 4.921 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -3.305 2.771 7.064 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -1.593 3.124 7.192 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -3.573 5.366 6.638 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -3.330 4.796 8.277 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -1.064 5.490 8.334 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -0.894 5.434 6.591 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -2.701 7.357 6.570 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -2.317 7.538 8.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -0.936 8.980 6.902 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 0.029 7.821 7.683 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -0.343 7.645 6.036 1.00 0.00 H new ATOM 30 N VAL A 4 -2.349 1.340 4.310 1.00 0.00 N ATOM 31 CA VAL A 4 -1.788 0.120 3.780 1.00 0.00 C ATOM 32 C VAL A 4 -1.554 0.475 2.358 1.00 0.00 C ATOM 33 O VAL A 4 -0.921 -0.184 1.601 1.00 0.00 O ATOM 34 CB VAL A 4 -2.966 -0.794 3.881 1.00 0.00 C ATOM 35 CG1 VAL A 4 -4.153 0.050 3.385 1.00 0.00 C ATOM 36 CG2 VAL A 4 -2.798 -2.029 3.017 1.00 0.00 C ATOM 0 H VAL A 4 -3.368 1.370 4.267 1.00 0.00 H new ATOM 0 HA VAL A 4 -0.892 -0.296 4.240 1.00 0.00 H new ATOM 0 HB VAL A 4 -3.101 -1.161 4.899 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -5.065 -0.546 3.425 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -4.265 0.929 4.020 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -3.971 0.366 2.358 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -3.676 -2.667 3.119 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -2.685 -1.731 1.975 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -1.912 -2.578 3.335 1.00 0.00 H new ATOM 46 N LEU A 5 -2.202 1.552 2.073 1.00 0.00 N ATOM 47 CA LEU A 5 -2.325 2.185 0.843 1.00 0.00 C ATOM 48 C LEU A 5 -0.974 2.375 0.222 1.00 0.00 C ATOM 49 O LEU A 5 -0.852 2.902 -0.866 1.00 0.00 O ATOM 50 CB LEU A 5 -2.973 3.460 1.184 1.00 0.00 C ATOM 51 CG LEU A 5 -2.900 4.422 0.006 1.00 0.00 C ATOM 52 CD1 LEU A 5 -4.055 5.422 0.089 1.00 0.00 C ATOM 53 CD2 LEU A 5 -1.568 5.177 0.034 1.00 0.00 C ATOM 0 H LEU A 5 -2.713 2.055 2.799 1.00 0.00 H new ATOM 0 HA LEU A 5 -2.899 1.622 0.107 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -4.014 3.285 1.456 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -2.487 3.902 2.054 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.974 3.857 -0.923 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -4.002 6.110 -0.755 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -5.003 4.886 0.061 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -3.984 5.984 1.020 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.521 5.864 -0.811 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -1.488 5.740 0.964 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -0.745 4.465 -0.031 1.00 0.00 H new ATOM 65 N SER A 6 0.060 1.958 0.914 1.00 0.00 N ATOM 66 CA SER A 6 1.402 2.144 0.341 1.00 0.00 C ATOM 67 C SER A 6 2.230 0.849 0.116 1.00 0.00 C ATOM 68 O SER A 6 3.356 0.909 -0.337 1.00 0.00 O ATOM 69 CB SER A 6 2.154 3.156 1.205 1.00 0.00 C ATOM 70 OG SER A 6 3.485 3.295 0.729 1.00 0.00 O ATOM 0 H SER A 6 0.022 1.509 1.829 1.00 0.00 H new ATOM 0 HA SER A 6 1.261 2.517 -0.673 1.00 0.00 H new ATOM 0 HB2 SER A 6 1.646 4.120 1.179 1.00 0.00 H new ATOM 0 HB3 SER A 6 2.161 2.827 2.244 1.00 0.00 H new ATOM 0 HG SER A 6 3.654 2.628 0.031 1.00 0.00 H new ATOM 76 N LYS A 7 1.699 -0.299 0.407 1.00 0.00 N ATOM 77 CA LYS A 7 2.415 -1.580 0.210 1.00 0.00 C ATOM 78 C LYS A 7 1.711 -2.375 -0.916 1.00 0.00 C ATOM 79 O LYS A 7 2.326 -2.885 -1.832 1.00 0.00 O ATOM 80 CB LYS A 7 2.277 -2.314 1.528 1.00 0.00 C ATOM 81 CG LYS A 7 0.993 -1.815 2.178 1.00 0.00 C ATOM 82 CD LYS A 7 0.780 -2.533 3.506 1.00 0.00 C ATOM 83 CE LYS A 7 1.867 -2.106 4.494 1.00 0.00 C ATOM 84 NZ LYS A 7 1.300 -2.052 5.871 1.00 0.00 N ATOM 0 H LYS A 7 0.759 -0.404 0.789 1.00 0.00 H new ATOM 0 HA LYS A 7 3.460 -1.445 -0.070 1.00 0.00 H new ATOM 0 HB2 LYS A 7 2.236 -3.391 1.368 1.00 0.00 H new ATOM 0 HB3 LYS A 7 3.136 -2.120 2.170 1.00 0.00 H new ATOM 0 HG2 LYS A 7 1.050 -0.739 2.340 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.145 -1.993 1.516 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -0.205 -2.295 3.907 1.00 0.00 H new ATOM 0 HD3 LYS A 7 0.811 -3.612 3.358 1.00 0.00 H new ATOM 0 HE2 LYS A 7 2.699 -2.809 4.460 1.00 0.00 H new ATOM 0 HE3 LYS A 7 2.263 -1.130 4.215 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 2.041 -1.762 6.540 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 0.520 -1.365 5.898 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 0.943 -2.992 6.136 1.00 0.00 H new ATOM 98 N ILE A 8 0.408 -2.468 -0.808 1.00 0.00 N ATOM 99 CA ILE A 8 -0.453 -3.202 -1.788 1.00 0.00 C ATOM 100 C ILE A 8 -0.440 -2.510 -3.186 1.00 0.00 C ATOM 101 O ILE A 8 -1.145 -2.873 -4.105 1.00 0.00 O ATOM 102 CB ILE A 8 -1.832 -3.415 -1.128 1.00 0.00 C ATOM 103 CG1 ILE A 8 -3.017 -2.937 -1.957 1.00 0.00 C ATOM 104 CG2 ILE A 8 -1.848 -2.777 0.233 1.00 0.00 C ATOM 105 CD1 ILE A 8 -3.088 -1.487 -1.700 1.00 0.00 C ATOM 0 H ILE A 8 -0.117 -2.044 -0.043 1.00 0.00 H new ATOM 0 HA ILE A 8 -0.067 -4.194 -2.020 1.00 0.00 H new ATOM 0 HB ILE A 8 -1.961 -4.494 -1.046 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -2.870 -3.145 -3.017 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.938 -3.438 -1.659 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -2.823 -2.930 0.695 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -1.076 -3.229 0.856 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -1.656 -1.708 0.136 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -3.919 -1.058 -2.261 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -3.241 -1.313 -0.635 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -2.157 -1.016 -2.014 1.00 0.00 H new ATOM 117 N PHE A 9 0.406 -1.522 -3.316 1.00 0.00 N ATOM 118 CA PHE A 9 0.587 -0.718 -4.593 1.00 0.00 C ATOM 119 C PHE A 9 1.900 -1.125 -5.255 1.00 0.00 C ATOM 120 O PHE A 9 2.110 -0.918 -6.434 1.00 0.00 O ATOM 121 CB PHE A 9 0.627 0.784 -4.202 1.00 0.00 C ATOM 122 CG PHE A 9 -0.157 0.821 -2.944 1.00 0.00 C ATOM 123 CD1 PHE A 9 0.375 0.177 -1.833 1.00 0.00 C ATOM 124 CD2 PHE A 9 -1.483 1.259 -2.919 1.00 0.00 C ATOM 125 CE1 PHE A 9 -0.376 -0.004 -0.761 1.00 0.00 C ATOM 126 CE2 PHE A 9 -2.239 1.023 -1.829 1.00 0.00 C ATOM 127 CZ PHE A 9 -1.661 0.377 -0.746 1.00 0.00 C ATOM 0 H PHE A 9 1.015 -1.215 -2.557 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.229 -0.900 -5.293 1.00 0.00 H new ATOM 0 HB2 PHE A 9 1.648 1.135 -4.052 1.00 0.00 H new ATOM 0 HB3 PHE A 9 0.183 1.414 -4.973 1.00 0.00 H new ATOM 0 HD1 PHE A 9 1.396 -0.173 -1.846 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -1.899 1.783 -3.767 1.00 0.00 H new ATOM 0 HE1 PHE A 9 0.052 -0.466 0.116 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -3.274 1.330 -1.799 1.00 0.00 H new ATOM 0 HZ PHE A 9 -2.260 0.176 0.130 1.00 0.00 H new ATOM 137 N GLY A 10 2.784 -1.712 -4.498 1.00 0.00 N ATOM 138 CA GLY A 10 4.089 -2.149 -5.073 1.00 0.00 C ATOM 139 C GLY A 10 5.198 -1.179 -4.654 1.00 0.00 C ATOM 140 O GLY A 10 6.367 -1.441 -4.847 1.00 0.00 O ATOM 0 H GLY A 10 2.660 -1.909 -3.505 1.00 0.00 H new ATOM 0 HA2 GLY A 10 4.327 -3.156 -4.731 1.00 0.00 H new ATOM 0 HA3 GLY A 10 4.021 -2.189 -6.160 1.00 0.00 H new ATOM 144 N ASN A 11 4.842 -0.059 -4.084 1.00 0.00 N ATOM 145 CA ASN A 11 5.885 0.919 -3.659 1.00 0.00 C ATOM 146 C ASN A 11 6.814 0.262 -2.636 1.00 0.00 C ATOM 147 O ASN A 11 7.809 0.831 -2.232 1.00 0.00 O ATOM 148 CB ASN A 11 5.218 2.143 -3.027 1.00 0.00 C ATOM 149 CG ASN A 11 3.762 2.230 -3.485 1.00 0.00 C ATOM 150 OD1 ASN A 11 2.864 2.338 -2.673 1.00 0.00 O ATOM 151 ND2 ASN A 11 3.487 2.188 -4.760 1.00 0.00 N ATOM 0 H ASN A 11 3.879 0.220 -3.895 1.00 0.00 H new ATOM 0 HA ASN A 11 6.462 1.231 -4.530 1.00 0.00 H new ATOM 0 HB2 ASN A 11 5.264 2.074 -1.940 1.00 0.00 H new ATOM 0 HB3 ASN A 11 5.754 3.049 -3.312 1.00 0.00 H new ATOM 0 HD21 ASN A 11 2.519 2.246 -5.075 1.00 0.00 H new ATOM 0 HD22 ASN A 11 4.240 2.097 -5.442 1.00 0.00 H new TER 158 ASN A 11 HETATM 159 C1 MYR A 1 -6.273 3.285 1.096 1.00 0.00 C HETATM 160 O1 MYR A 1 -6.891 4.290 0.806 1.00 0.00 O HETATM 161 C2 MYR A 1 -5.940 2.184 0.085 1.00 0.00 C HETATM 162 C3 MYR A 1 -5.993 0.844 0.811 1.00 0.00 C HETATM 163 C4 MYR A 1 -4.979 -0.160 0.227 1.00 0.00 C HETATM 164 C5 MYR A 1 -5.663 -1.552 0.219 1.00 0.00 C HETATM 165 C6 MYR A 1 -6.411 -1.810 -1.103 1.00 0.00 C HETATM 166 C7 MYR A 1 -7.579 -0.826 -1.269 1.00 0.00 C HETATM 167 C8 MYR A 1 -8.444 -1.215 -2.481 1.00 0.00 C HETATM 168 C9 MYR A 1 -7.574 -1.550 -3.700 1.00 0.00 C HETATM 169 C10 MYR A 1 -6.687 -0.350 -4.070 1.00 0.00 C HETATM 170 C11 MYR A 1 -5.792 -0.722 -5.253 1.00 0.00 C HETATM 171 C12 MYR A 1 -4.608 -1.566 -4.766 1.00 0.00 C HETATM 172 C13 MYR A 1 -4.282 -2.630 -5.817 1.00 0.00 C HETATM 173 C14 MYR A 1 -5.215 -3.833 -5.631 1.00 0.00 C HETATM 0 H143 MYR A 1 -5.075 -4.251 -4.634 1.00 0.00 H new HETATM 0 H142 MYR A 1 -6.250 -3.512 -5.747 1.00 0.00 H new HETATM 0 H141 MYR A 1 -4.984 -4.592 -6.379 1.00 0.00 H new HETATM 0 H132 MYR A 1 -4.400 -2.216 -6.818 1.00 0.00 H new HETATM 0 H131 MYR A 1 -3.243 -2.944 -5.722 1.00 0.00 H new HETATM 0 H122 MYR A 1 -3.740 -0.930 -4.593 1.00 0.00 H new HETATM 0 H121 MYR A 1 -4.851 -2.040 -3.815 1.00 0.00 H new HETATM 0 H112 MYR A 1 -6.366 -1.278 -5.994 1.00 0.00 H new HETATM 0 H111 MYR A 1 -5.429 0.181 -5.744 1.00 0.00 H new HETATM 0 H102 MYR A 1 -7.307 0.509 -4.326 1.00 0.00 H new HETATM 0 H101 MYR A 1 -6.076 -0.059 -3.216 1.00 0.00 H new HETATM 0 H92 MYR A 1 -6.951 -2.418 -3.483 1.00 0.00 H new HETATM 0 H91 MYR A 1 -8.208 -1.816 -4.546 1.00 0.00 H new HETATM 0 H82 MYR A 1 -9.065 -2.074 -2.227 1.00 0.00 H new HETATM 0 H81 MYR A 1 -9.119 -0.395 -2.727 1.00 0.00 H new HETATM 0 H72 MYR A 1 -8.189 -0.821 -0.366 1.00 0.00 H new HETATM 0 H71 MYR A 1 -7.194 0.186 -1.399 1.00 0.00 H new HETATM 0 H62 MYR A 1 -5.722 -1.709 -1.942 1.00 0.00 H new HETATM 0 H61 MYR A 1 -6.786 -2.833 -1.120 1.00 0.00 H new HETATM 0 H52 MYR A 1 -4.912 -2.328 0.370 1.00 0.00 H new HETATM 0 H51 MYR A 1 -6.362 -1.619 1.052 1.00 0.00 H new HETATM 0 H42 MYR A 1 -4.687 0.131 -0.782 1.00 0.00 H new HETATM 0 H41 MYR A 1 -4.070 -0.182 0.828 1.00 0.00 H new HETATM 0 H32 MYR A 1 -5.787 0.995 1.870 1.00 0.00 H new HETATM 0 H31 MYR A 1 -6.999 0.430 0.738 1.00 0.00 H new HETATM 0 H22 MYR A 1 -6.651 2.198 -0.741 1.00 0.00 H new HETATM 0 H21 MYR A 1 -4.951 2.346 -0.343 1.00 0.00 H new