USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=4 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+ 168:sc= 0 (180deg=-0.0312) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 142:sc= -0.206 (180deg=-1.21!) USER MOD Single : A 11 ASN :FLIP amide:sc= -1.37! C(o=-3.3!,f=-1.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 2 4.039 1.180 -2.476 1.00 0.00 N ATOM 2 CA GLY A 2 3.556 -0.236 -2.496 1.00 0.00 C ATOM 3 C GLY A 2 3.574 -0.846 -1.097 1.00 0.00 C ATOM 4 O GLY A 2 3.750 -2.037 -0.927 1.00 0.00 O ATOM 0 HA2 GLY A 2 2.543 -0.272 -2.898 1.00 0.00 H new ATOM 0 HA3 GLY A 2 4.184 -0.828 -3.162 1.00 0.00 H new ATOM 8 N LYS A 3 3.357 -0.052 -0.101 1.00 0.00 N ATOM 9 CA LYS A 3 3.291 -0.589 1.284 1.00 0.00 C ATOM 10 C LYS A 3 1.826 -0.440 1.740 1.00 0.00 C ATOM 11 O LYS A 3 1.354 -1.155 2.585 1.00 0.00 O ATOM 12 CB LYS A 3 4.243 0.198 2.194 1.00 0.00 C ATOM 13 CG LYS A 3 5.685 0.042 1.689 1.00 0.00 C ATOM 14 CD LYS A 3 6.573 -0.543 2.793 1.00 0.00 C ATOM 15 CE LYS A 3 6.482 -2.068 2.765 1.00 0.00 C ATOM 16 NZ LYS A 3 7.366 -2.594 1.686 1.00 0.00 N ATOM 0 H LYS A 3 3.221 0.956 -0.181 1.00 0.00 H new ATOM 0 HA LYS A 3 3.598 -1.634 1.330 1.00 0.00 H new ATOM 0 HB2 LYS A 3 3.963 1.251 2.206 1.00 0.00 H new ATOM 0 HB3 LYS A 3 4.165 -0.164 3.219 1.00 0.00 H new ATOM 0 HG2 LYS A 3 5.703 -0.609 0.815 1.00 0.00 H new ATOM 0 HG3 LYS A 3 6.074 1.010 1.374 1.00 0.00 H new ATOM 0 HD2 LYS A 3 7.606 -0.227 2.649 1.00 0.00 H new ATOM 0 HD3 LYS A 3 6.257 -0.167 3.766 1.00 0.00 H new ATOM 0 HE2 LYS A 3 6.781 -2.479 3.729 1.00 0.00 H new ATOM 0 HE3 LYS A 3 5.452 -2.379 2.591 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 7.467 -3.624 1.791 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 6.947 -2.380 0.759 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 8.302 -2.146 1.754 1.00 0.00 H new ATOM 30 N VAL A 4 1.148 0.487 1.082 1.00 0.00 N ATOM 31 CA VAL A 4 -0.223 0.907 1.172 1.00 0.00 C ATOM 32 C VAL A 4 -1.183 -0.126 0.899 1.00 0.00 C ATOM 33 O VAL A 4 -2.014 -0.555 1.675 1.00 0.00 O ATOM 34 CB VAL A 4 -0.348 1.735 0.008 1.00 0.00 C ATOM 35 CG1 VAL A 4 -0.334 3.178 0.342 1.00 0.00 C ATOM 36 CG2 VAL A 4 0.779 1.374 -0.744 1.00 0.00 C ATOM 0 H VAL A 4 1.630 1.036 0.370 1.00 0.00 H new ATOM 0 HA VAL A 4 -0.409 1.313 2.167 1.00 0.00 H new ATOM 0 HB VAL A 4 -1.292 1.589 -0.517 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -0.431 3.764 -0.572 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -1.166 3.405 1.009 1.00 0.00 H new ATOM 0 HG13 VAL A 4 0.605 3.428 0.835 1.00 0.00 H new ATOM 0 HG21 VAL A 4 0.796 1.947 -1.671 1.00 0.00 H new ATOM 0 HG22 VAL A 4 1.682 1.584 -0.170 1.00 0.00 H new ATOM 0 HG23 VAL A 4 0.736 0.310 -0.976 1.00 0.00 H new ATOM 46 N LEU A 5 -1.015 -0.529 -0.299 1.00 0.00 N ATOM 47 CA LEU A 5 -1.766 -1.538 -0.821 1.00 0.00 C ATOM 48 C LEU A 5 -1.768 -2.493 0.208 1.00 0.00 C ATOM 49 O LEU A 5 -2.599 -3.344 0.345 1.00 0.00 O ATOM 50 CB LEU A 5 -1.286 -2.003 -2.059 1.00 0.00 C ATOM 51 CG LEU A 5 0.015 -1.486 -2.233 1.00 0.00 C ATOM 52 CD1 LEU A 5 0.774 -2.091 -1.028 1.00 0.00 C ATOM 53 CD2 LEU A 5 0.331 -2.015 -3.581 1.00 0.00 C ATOM 0 H LEU A 5 -0.325 -0.139 -0.941 1.00 0.00 H new ATOM 0 HA LEU A 5 -2.777 -1.232 -1.089 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -1.271 -3.093 -2.079 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -1.939 -1.678 -2.869 1.00 0.00 H new ATOM 0 HG LEU A 5 0.225 -0.416 -2.226 1.00 0.00 H new ATOM 0 HD11 LEU A 5 1.812 -1.760 -1.049 1.00 0.00 H new ATOM 0 HD12 LEU A 5 0.306 -1.761 -0.100 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.739 -3.179 -1.085 1.00 0.00 H new ATOM 0 HD21 LEU A 5 1.332 -1.696 -3.872 1.00 0.00 H new ATOM 0 HD22 LEU A 5 0.288 -3.104 -3.564 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -0.394 -1.635 -4.300 1.00 0.00 H new ATOM 65 N SER A 6 -0.871 -2.153 1.059 1.00 0.00 N ATOM 66 CA SER A 6 -0.801 -2.784 2.294 1.00 0.00 C ATOM 67 C SER A 6 -0.855 -1.788 3.398 1.00 0.00 C ATOM 68 O SER A 6 -1.358 -2.072 4.467 1.00 0.00 O ATOM 69 CB SER A 6 0.385 -3.723 2.428 1.00 0.00 C ATOM 70 OG SER A 6 -0.044 -5.070 2.265 1.00 0.00 O ATOM 0 H SER A 6 -0.171 -1.427 0.905 1.00 0.00 H new ATOM 0 HA SER A 6 -1.680 -3.424 2.369 1.00 0.00 H new ATOM 0 HB2 SER A 6 1.139 -3.479 1.680 1.00 0.00 H new ATOM 0 HB3 SER A 6 0.852 -3.596 3.405 1.00 0.00 H new ATOM 0 HG SER A 6 0.725 -5.671 2.351 1.00 0.00 H new ATOM 76 N LYS A 7 -0.367 -0.609 3.189 1.00 0.00 N ATOM 77 CA LYS A 7 -0.461 0.303 4.268 1.00 0.00 C ATOM 78 C LYS A 7 -1.870 0.774 4.205 1.00 0.00 C ATOM 79 O LYS A 7 -2.540 0.939 5.206 1.00 0.00 O ATOM 80 CB LYS A 7 0.586 1.440 4.252 1.00 0.00 C ATOM 81 CG LYS A 7 1.935 0.878 4.721 1.00 0.00 C ATOM 82 CD LYS A 7 1.799 0.227 6.097 1.00 0.00 C ATOM 83 CE LYS A 7 3.009 0.592 6.956 1.00 0.00 C ATOM 84 NZ LYS A 7 3.056 2.070 7.135 1.00 0.00 N ATOM 0 H LYS A 7 0.075 -0.273 2.333 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.223 -0.173 5.219 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.678 1.854 3.248 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.269 2.254 4.904 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.300 0.146 4.001 1.00 0.00 H new ATOM 0 HG3 LYS A 7 2.673 1.679 4.763 1.00 0.00 H new ATOM 0 HD2 LYS A 7 0.882 0.563 6.581 1.00 0.00 H new ATOM 0 HD3 LYS A 7 1.727 -0.856 5.993 1.00 0.00 H new ATOM 0 HE2 LYS A 7 2.944 0.098 7.926 1.00 0.00 H new ATOM 0 HE3 LYS A 7 3.926 0.242 6.481 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 3.368 2.293 8.102 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 3.724 2.481 6.452 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 2.109 2.469 6.976 1.00 0.00 H new ATOM 98 N ILE A 8 -2.336 1.024 3.010 1.00 0.00 N ATOM 99 CA ILE A 8 -3.600 1.483 2.826 1.00 0.00 C ATOM 100 C ILE A 8 -4.456 0.473 2.112 1.00 0.00 C ATOM 101 O ILE A 8 -5.514 0.053 2.536 1.00 0.00 O ATOM 102 CB ILE A 8 -3.512 2.535 1.846 1.00 0.00 C ATOM 103 CG1 ILE A 8 -2.922 3.731 2.440 1.00 0.00 C ATOM 104 CG2 ILE A 8 -4.824 2.755 1.333 1.00 0.00 C ATOM 105 CD1 ILE A 8 -1.643 3.211 2.900 1.00 0.00 C ATOM 0 H ILE A 8 -1.802 0.897 2.150 1.00 0.00 H new ATOM 0 HA ILE A 8 -4.005 1.750 3.802 1.00 0.00 H new ATOM 0 HB ILE A 8 -2.857 2.259 1.020 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -2.803 4.536 1.715 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.525 4.126 3.258 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -4.794 3.548 0.586 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -5.194 1.838 0.874 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -5.488 3.047 2.146 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -1.076 4.010 3.378 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -1.813 2.408 3.617 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -1.080 2.825 2.050 1.00 0.00 H new ATOM 117 N PHE A 9 -3.997 0.244 0.882 1.00 0.00 N ATOM 118 CA PHE A 9 -4.732 -0.545 -0.062 1.00 0.00 C ATOM 119 C PHE A 9 -4.774 -1.973 0.455 1.00 0.00 C ATOM 120 O PHE A 9 -5.479 -2.821 -0.055 1.00 0.00 O ATOM 121 CB PHE A 9 -4.165 -0.339 -1.518 1.00 0.00 C ATOM 122 CG PHE A 9 -3.187 0.898 -1.729 1.00 0.00 C ATOM 123 CD1 PHE A 9 -3.404 2.140 -1.134 1.00 0.00 C ATOM 124 CD2 PHE A 9 -2.093 0.813 -2.601 1.00 0.00 C ATOM 125 CE1 PHE A 9 -2.569 3.223 -1.376 1.00 0.00 C ATOM 126 CE2 PHE A 9 -1.271 1.892 -2.865 1.00 0.00 C ATOM 127 CZ PHE A 9 -1.497 3.107 -2.247 1.00 0.00 C ATOM 0 H PHE A 9 -3.110 0.604 0.529 1.00 0.00 H new ATOM 0 HA PHE A 9 -5.771 -0.227 -0.154 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -3.636 -1.246 -1.810 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -5.008 -0.228 -2.200 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -4.244 2.263 -0.467 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -1.885 -0.130 -3.084 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -2.757 4.164 -0.881 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -0.449 1.785 -3.557 1.00 0.00 H new ATOM 0 HZ PHE A 9 -0.850 3.951 -2.439 1.00 0.00 H new ATOM 137 N GLY A 10 -4.083 -2.208 1.542 1.00 0.00 N ATOM 138 CA GLY A 10 -4.157 -3.571 2.189 1.00 0.00 C ATOM 139 C GLY A 10 -3.737 -3.490 3.658 1.00 0.00 C ATOM 140 O GLY A 10 -3.510 -2.427 4.196 1.00 0.00 O ATOM 0 H GLY A 10 -3.478 -1.533 2.009 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -5.173 -3.960 2.116 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -3.509 -4.268 1.657 1.00 0.00 H new ATOM 144 N ASN A 11 -3.636 -4.626 4.300 1.00 0.00 N ATOM 145 CA ASN A 11 -3.229 -4.672 5.737 1.00 0.00 C ATOM 146 C ASN A 11 -3.616 -3.377 6.458 1.00 0.00 C ATOM 147 O ASN A 11 -2.965 -2.360 6.322 1.00 0.00 O ATOM 148 CB ASN A 11 -1.716 -4.869 5.827 1.00 0.00 C ATOM 149 CG ASN A 11 -1.247 -4.555 7.249 1.00 0.00 C ATOM 150 OD1 ASN A 11 -2.113 -4.562 8.224 1.00 0.00 O flip ATOM 151 ND2 ASN A 11 -0.081 -4.300 7.474 1.00 0.00 N flip ATOM 0 H ASN A 11 -3.821 -5.538 3.882 1.00 0.00 H new ATOM 0 HA ASN A 11 -3.746 -5.503 6.217 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -1.455 -5.894 5.564 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -1.210 -4.219 5.113 1.00 0.00 H new ATOM 0 HD21 ASN A 11 0.596 -4.295 6.711 1.00 0.00 H new ATOM 0 HD22 ASN A 11 0.221 -4.091 8.426 1.00 0.00 H new TER 158 ASN A 11 HETATM 159 C1 MYR A 1 4.827 1.632 -1.531 1.00 0.00 C HETATM 160 O1 MYR A 1 5.216 0.932 -0.623 1.00 0.00 O HETATM 161 C2 MYR A 1 4.138 2.984 -1.277 1.00 0.00 C HETATM 162 C3 MYR A 1 4.294 3.403 0.194 1.00 0.00 C HETATM 163 C4 MYR A 1 2.906 3.592 0.843 1.00 0.00 C HETATM 164 C5 MYR A 1 2.172 4.812 0.232 1.00 0.00 C HETATM 165 C6 MYR A 1 3.012 6.090 0.407 1.00 0.00 C HETATM 166 C7 MYR A 1 3.651 6.505 -0.922 1.00 0.00 C HETATM 167 C8 MYR A 1 5.046 7.079 -0.656 1.00 0.00 C HETATM 168 C9 MYR A 1 4.924 8.294 0.266 1.00 0.00 C HETATM 169 C10 MYR A 1 6.168 9.174 0.127 1.00 0.00 C HETATM 170 C11 MYR A 1 5.887 10.299 -0.872 1.00 0.00 C HETATM 171 C12 MYR A 1 7.134 11.172 -1.020 1.00 0.00 C HETATM 172 C13 MYR A 1 6.785 12.427 -1.821 1.00 0.00 C HETATM 173 C14 MYR A 1 8.072 13.133 -2.249 1.00 0.00 C HETATM 0 H143 MYR A 1 8.644 13.414 -1.365 1.00 0.00 H new HETATM 0 H142 MYR A 1 8.667 12.461 -2.868 1.00 0.00 H new HETATM 0 H141 MYR A 1 7.824 14.028 -2.820 1.00 0.00 H new HETATM 0 H132 MYR A 1 6.196 12.159 -2.698 1.00 0.00 H new HETATM 0 H131 MYR A 1 6.173 13.098 -1.218 1.00 0.00 H new HETATM 0 H122 MYR A 1 7.516 11.449 -0.037 1.00 0.00 H new HETATM 0 H121 MYR A 1 7.924 10.614 -1.523 1.00 0.00 H new HETATM 0 H112 MYR A 1 5.606 9.880 -1.838 1.00 0.00 H new HETATM 0 H111 MYR A 1 5.046 10.902 -0.530 1.00 0.00 H new HETATM 0 H102 MYR A 1 6.441 9.593 1.096 1.00 0.00 H new HETATM 0 H101 MYR A 1 7.014 8.576 -0.211 1.00 0.00 H new HETATM 0 H92 MYR A 1 4.032 8.867 0.013 1.00 0.00 H new HETATM 0 H91 MYR A 1 4.811 7.968 1.300 1.00 0.00 H new HETATM 0 H82 MYR A 1 5.682 6.322 -0.197 1.00 0.00 H new HETATM 0 H81 MYR A 1 5.519 7.366 -1.595 1.00 0.00 H new HETATM 0 H72 MYR A 1 3.720 5.646 -1.589 1.00 0.00 H new HETATM 0 H71 MYR A 1 3.029 7.248 -1.422 1.00 0.00 H new HETATM 0 H62 MYR A 1 2.382 6.897 0.781 1.00 0.00 H new HETATM 0 H61 MYR A 1 3.789 5.921 1.153 1.00 0.00 H new HETATM 0 H52 MYR A 1 1.982 4.637 -0.827 1.00 0.00 H new HETATM 0 H51 MYR A 1 1.202 4.939 0.713 1.00 0.00 H new HETATM 0 H42 MYR A 1 2.307 2.693 0.699 1.00 0.00 H new HETATM 0 H41 MYR A 1 3.019 3.731 1.918 1.00 0.00 H new HETATM 0 H32 MYR A 1 4.858 2.645 0.738 1.00 0.00 H new HETATM 0 H31 MYR A 1 4.863 4.331 0.257 1.00 0.00 H new HETATM 0 H22 MYR A 1 4.570 3.746 -1.926 1.00 0.00 H new HETATM 0 H21 MYR A 1 3.080 2.912 -1.530 1.00 0.00 H new