USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 209 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 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN :FLIP amide:sc= -0.0974 F(o=-0.74,f=-0.097) USER MOD Single : A 13 SER OG : rot 180:sc= -0.0672 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot -47:sc= 0.118 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -17.351 -1.562 5.007 1.00 0.00 N ATOM 2 CA MET A 1 -16.699 -0.256 5.313 1.00 0.00 C ATOM 3 C MET A 1 -15.581 0.026 4.304 1.00 0.00 C ATOM 4 O MET A 1 -14.522 -0.565 4.368 1.00 0.00 O ATOM 5 CB MET A 1 -16.124 -0.422 6.720 1.00 0.00 C ATOM 6 CG MET A 1 -16.675 0.678 7.630 1.00 0.00 C ATOM 7 SD MET A 1 -17.436 -0.074 9.090 1.00 0.00 S ATOM 8 CE MET A 1 -17.838 1.462 9.957 1.00 0.00 C ATOM 0 H1 MET A 1 -18.107 -1.743 5.698 1.00 0.00 H new ATOM 0 H2 MET A 1 -17.756 -1.532 4.050 1.00 0.00 H new ATOM 0 H3 MET A 1 -16.645 -2.324 5.060 1.00 0.00 H new ATOM 0 HA MET A 1 -17.397 0.579 5.254 1.00 0.00 H new ATOM 0 HB2 MET A 1 -16.385 -1.403 7.118 1.00 0.00 H new ATOM 0 HB3 MET A 1 -15.036 -0.371 6.688 1.00 0.00 H new ATOM 0 HG2 MET A 1 -15.873 1.352 7.931 1.00 0.00 H new ATOM 0 HG3 MET A 1 -17.409 1.277 7.091 1.00 0.00 H new ATOM 0 HE1 MET A 1 -18.325 1.229 10.904 1.00 0.00 H new ATOM 0 HE2 MET A 1 -16.923 2.022 10.148 1.00 0.00 H new ATOM 0 HE3 MET A 1 -18.509 2.062 9.342 1.00 0.00 H new ATOM 20 N PRO A 2 -15.862 0.928 3.402 1.00 0.00 N ATOM 21 CA PRO A 2 -14.874 1.299 2.361 1.00 0.00 C ATOM 22 C PRO A 2 -13.766 2.173 2.959 1.00 0.00 C ATOM 23 O PRO A 2 -12.867 2.610 2.267 1.00 0.00 O ATOM 24 CB PRO A 2 -15.700 2.087 1.348 1.00 0.00 C ATOM 25 CG PRO A 2 -16.861 2.625 2.124 1.00 0.00 C ATOM 26 CD PRO A 2 -17.116 1.676 3.268 1.00 0.00 C ATOM 0 HA PRO A 2 -14.374 0.437 1.919 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -15.115 2.893 0.904 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -16.034 1.448 0.530 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -16.643 3.626 2.497 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -17.743 2.706 1.489 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -17.359 2.214 4.185 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -17.955 1.013 3.056 1.00 0.00 H new ATOM 34 N GLY A 3 -13.825 2.432 4.236 1.00 0.00 N ATOM 35 CA GLY A 3 -12.773 3.277 4.871 1.00 0.00 C ATOM 36 C GLY A 3 -11.563 2.409 5.223 1.00 0.00 C ATOM 37 O GLY A 3 -10.463 2.896 5.385 1.00 0.00 O ATOM 0 H GLY A 3 -14.553 2.097 4.866 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -12.475 4.076 4.192 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -13.167 3.752 5.770 1.00 0.00 H new ATOM 41 N THR A 4 -11.761 1.124 5.342 1.00 0.00 N ATOM 42 CA THR A 4 -10.624 0.221 5.683 1.00 0.00 C ATOM 43 C THR A 4 -10.571 -0.943 4.688 1.00 0.00 C ATOM 44 O THR A 4 -9.515 -1.459 4.379 1.00 0.00 O ATOM 45 CB THR A 4 -10.818 -0.327 7.100 1.00 0.00 C ATOM 46 OG1 THR A 4 -9.669 -1.069 7.480 1.00 0.00 O ATOM 47 CG2 THR A 4 -12.050 -1.234 7.136 1.00 0.00 C ATOM 0 H THR A 4 -12.661 0.660 5.218 1.00 0.00 H new ATOM 0 HA THR A 4 -9.690 0.781 5.631 1.00 0.00 H new ATOM 0 HB THR A 4 -10.961 0.502 7.793 1.00 0.00 H new ATOM 0 HG1 THR A 4 -9.791 -1.419 8.387 1.00 0.00 H new ATOM 0 HG21 THR A 4 -12.186 -1.623 8.145 1.00 0.00 H new ATOM 0 HG22 THR A 4 -12.931 -0.662 6.845 1.00 0.00 H new ATOM 0 HG23 THR A 4 -11.911 -2.064 6.443 1.00 0.00 H new ATOM 55 N ILE A 5 -11.701 -1.363 4.187 1.00 0.00 N ATOM 56 CA ILE A 5 -11.716 -2.495 3.217 1.00 0.00 C ATOM 57 C ILE A 5 -10.996 -2.081 1.931 1.00 0.00 C ATOM 58 O ILE A 5 -10.627 -2.909 1.120 1.00 0.00 O ATOM 59 CB ILE A 5 -13.166 -2.865 2.894 1.00 0.00 C ATOM 60 CG1 ILE A 5 -13.882 -3.279 4.183 1.00 0.00 C ATOM 61 CG2 ILE A 5 -13.194 -4.027 1.899 1.00 0.00 C ATOM 62 CD1 ILE A 5 -13.381 -4.654 4.628 1.00 0.00 C ATOM 0 H ILE A 5 -12.616 -0.970 4.408 1.00 0.00 H new ATOM 0 HA ILE A 5 -11.207 -3.354 3.654 1.00 0.00 H new ATOM 0 HB ILE A 5 -13.670 -2.004 2.455 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -13.698 -2.543 4.966 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -14.959 -3.308 4.019 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -14.228 -4.287 1.672 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -12.684 -3.733 0.982 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -12.690 -4.890 2.333 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -13.891 -4.948 5.545 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -13.587 -5.386 3.848 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -12.307 -4.609 4.809 1.00 0.00 H new ATOM 74 N LYS A 6 -10.796 -0.807 1.733 1.00 0.00 N ATOM 75 CA LYS A 6 -10.105 -0.346 0.495 1.00 0.00 C ATOM 76 C LYS A 6 -8.948 0.591 0.860 1.00 0.00 C ATOM 77 O LYS A 6 -7.973 0.693 0.143 1.00 0.00 O ATOM 78 CB LYS A 6 -11.103 0.399 -0.395 1.00 0.00 C ATOM 79 CG LYS A 6 -10.536 0.517 -1.810 1.00 0.00 C ATOM 80 CD LYS A 6 -11.134 -0.580 -2.693 1.00 0.00 C ATOM 81 CE LYS A 6 -10.013 -1.277 -3.467 1.00 0.00 C ATOM 82 NZ LYS A 6 -9.795 -0.432 -4.674 1.00 0.00 N ATOM 0 H LYS A 6 -11.081 -0.066 2.374 1.00 0.00 H new ATOM 0 HA LYS A 6 -9.710 -1.210 -0.039 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -12.054 -0.132 -0.416 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -11.301 1.390 0.013 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -10.766 1.498 -2.225 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -9.450 0.428 -1.787 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -11.672 -1.303 -2.080 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -11.857 -0.150 -3.386 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -9.106 -1.350 -2.867 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -10.296 -2.293 -3.742 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -9.039 -0.846 -5.256 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -10.673 -0.386 -5.229 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -9.520 0.527 -4.381 1.00 0.00 H new ATOM 96 N GLU A 7 -9.049 1.281 1.965 1.00 0.00 N ATOM 97 CA GLU A 7 -7.953 2.210 2.363 1.00 0.00 C ATOM 98 C GLU A 7 -6.842 1.428 3.068 1.00 0.00 C ATOM 99 O GLU A 7 -5.685 1.794 3.019 1.00 0.00 O ATOM 100 CB GLU A 7 -8.509 3.276 3.310 1.00 0.00 C ATOM 101 CG GLU A 7 -8.325 4.659 2.681 1.00 0.00 C ATOM 102 CD GLU A 7 -9.612 5.472 2.842 1.00 0.00 C ATOM 103 OE1 GLU A 7 -10.654 4.982 2.438 1.00 0.00 O ATOM 104 OE2 GLU A 7 -9.533 6.571 3.367 1.00 0.00 O ATOM 0 H GLU A 7 -9.841 1.241 2.607 1.00 0.00 H new ATOM 0 HA GLU A 7 -7.545 2.689 1.473 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -9.565 3.090 3.505 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -7.995 3.229 4.270 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -7.493 5.178 3.157 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -8.076 4.559 1.625 1.00 0.00 H new ATOM 111 N ASN A 8 -7.181 0.351 3.721 1.00 0.00 N ATOM 112 CA ASN A 8 -6.143 -0.453 4.422 1.00 0.00 C ATOM 113 C ASN A 8 -5.219 -1.095 3.387 1.00 0.00 C ATOM 114 O ASN A 8 -4.010 -1.020 3.486 1.00 0.00 O ATOM 115 CB ASN A 8 -6.818 -1.546 5.253 1.00 0.00 C ATOM 116 CG ASN A 8 -5.876 -1.997 6.371 1.00 0.00 C ATOM 117 OD1 ASN A 8 -5.253 -1.099 7.083 1.00 0.00 O flip ATOM 118 ND2 ASN A 8 -5.708 -3.179 6.599 1.00 0.00 N flip ATOM 0 H ASN A 8 -8.133 -0.007 3.799 1.00 0.00 H new ATOM 0 HA ASN A 8 -5.562 0.193 5.080 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -7.749 -1.171 5.678 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -7.076 -2.393 4.617 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -6.196 -3.880 6.042 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -5.079 -3.470 7.348 1.00 0.00 H new ATOM 125 N ILE A 9 -5.780 -1.726 2.392 1.00 0.00 N ATOM 126 CA ILE A 9 -4.936 -2.372 1.348 1.00 0.00 C ATOM 127 C ILE A 9 -4.022 -1.322 0.714 1.00 0.00 C ATOM 128 O ILE A 9 -2.877 -1.589 0.408 1.00 0.00 O ATOM 129 CB ILE A 9 -5.836 -2.984 0.274 1.00 0.00 C ATOM 130 CG1 ILE A 9 -6.759 -4.021 0.917 1.00 0.00 C ATOM 131 CG2 ILE A 9 -4.972 -3.665 -0.789 1.00 0.00 C ATOM 132 CD1 ILE A 9 -5.920 -5.158 1.503 1.00 0.00 C ATOM 0 H ILE A 9 -6.786 -1.822 2.257 1.00 0.00 H new ATOM 0 HA ILE A 9 -4.329 -3.156 1.801 1.00 0.00 H new ATOM 0 HB ILE A 9 -6.433 -2.199 -0.190 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -7.357 -3.555 1.700 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -7.455 -4.413 0.176 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -5.614 -4.101 -1.555 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -4.310 -2.929 -1.246 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.376 -4.450 -0.325 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -6.578 -5.897 1.961 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -5.342 -5.630 0.709 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -5.242 -4.759 2.257 1.00 0.00 H new ATOM 144 N ILE A 10 -4.513 -0.128 0.520 1.00 0.00 N ATOM 145 CA ILE A 10 -3.661 0.931 -0.087 1.00 0.00 C ATOM 146 C ILE A 10 -2.368 1.043 0.719 1.00 0.00 C ATOM 147 O ILE A 10 -1.287 1.114 0.170 1.00 0.00 O ATOM 148 CB ILE A 10 -4.403 2.270 -0.055 1.00 0.00 C ATOM 149 CG1 ILE A 10 -5.526 2.252 -1.095 1.00 0.00 C ATOM 150 CG2 ILE A 10 -3.428 3.403 -0.380 1.00 0.00 C ATOM 151 CD1 ILE A 10 -6.339 3.544 -0.989 1.00 0.00 C ATOM 0 H ILE A 10 -5.463 0.158 0.755 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.433 0.675 -1.122 1.00 0.00 H new ATOM 0 HB ILE A 10 -4.825 2.428 0.937 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -5.107 2.154 -2.097 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -6.172 1.389 -0.934 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -3.957 4.356 -0.357 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.626 3.415 0.358 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -3.006 3.246 -1.373 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -7.139 3.532 -1.729 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -6.769 3.622 0.009 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -5.688 4.399 -1.172 1.00 0.00 H new ATOM 163 N GLY A 11 -2.471 1.047 2.019 1.00 0.00 N ATOM 164 CA GLY A 11 -1.244 1.141 2.860 1.00 0.00 C ATOM 165 C GLY A 11 -0.452 -0.161 2.730 1.00 0.00 C ATOM 166 O GLY A 11 0.697 -0.243 3.116 1.00 0.00 O ATOM 0 H GLY A 11 -3.349 0.989 2.535 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -0.634 1.987 2.543 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.514 1.316 3.902 1.00 0.00 H new ATOM 170 N VAL A 12 -1.059 -1.177 2.182 1.00 0.00 N ATOM 171 CA VAL A 12 -0.347 -2.475 2.016 1.00 0.00 C ATOM 172 C VAL A 12 0.184 -2.577 0.586 1.00 0.00 C ATOM 173 O VAL A 12 0.981 -3.436 0.269 1.00 0.00 O ATOM 174 CB VAL A 12 -1.320 -3.625 2.280 1.00 0.00 C ATOM 175 CG1 VAL A 12 -0.670 -4.947 1.867 1.00 0.00 C ATOM 176 CG2 VAL A 12 -1.667 -3.671 3.770 1.00 0.00 C ATOM 0 H VAL A 12 -2.020 -1.164 1.841 1.00 0.00 H new ATOM 0 HA VAL A 12 0.483 -2.532 2.721 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.230 -3.470 1.701 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -1.363 -5.767 2.055 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -0.424 -4.916 0.806 1.00 0.00 H new ATOM 0 HG13 VAL A 12 0.241 -5.101 2.446 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -2.360 -4.491 3.957 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -0.758 -3.825 4.351 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -2.130 -2.730 4.065 1.00 0.00 H new ATOM 186 N SER A 13 -0.256 -1.706 -0.283 1.00 0.00 N ATOM 187 CA SER A 13 0.218 -1.752 -1.694 1.00 0.00 C ATOM 188 C SER A 13 0.894 -0.427 -2.049 1.00 0.00 C ATOM 189 O SER A 13 1.844 -0.384 -2.805 1.00 0.00 O ATOM 190 CB SER A 13 -0.973 -1.979 -2.626 1.00 0.00 C ATOM 191 OG SER A 13 -1.655 -0.747 -2.821 1.00 0.00 O ATOM 0 H SER A 13 -0.924 -0.964 -0.075 1.00 0.00 H new ATOM 0 HA SER A 13 0.932 -2.568 -1.809 1.00 0.00 H new ATOM 0 HB2 SER A 13 -0.631 -2.375 -3.582 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.649 -2.719 -2.198 1.00 0.00 H new ATOM 0 HG SER A 13 -2.418 -0.887 -3.419 1.00 0.00 H new ATOM 197 N TYR A 14 0.410 0.659 -1.508 1.00 0.00 N ATOM 198 CA TYR A 14 1.026 1.980 -1.815 1.00 0.00 C ATOM 199 C TYR A 14 2.322 2.132 -1.017 1.00 0.00 C ATOM 200 O TYR A 14 3.325 2.590 -1.527 1.00 0.00 O ATOM 201 CB TYR A 14 0.054 3.097 -1.435 1.00 0.00 C ATOM 202 CG TYR A 14 0.167 4.219 -2.438 1.00 0.00 C ATOM 203 CD1 TYR A 14 -0.489 4.123 -3.672 1.00 0.00 C ATOM 204 CD2 TYR A 14 0.930 5.353 -2.137 1.00 0.00 C ATOM 205 CE1 TYR A 14 -0.382 5.162 -4.603 1.00 0.00 C ATOM 206 CE2 TYR A 14 1.036 6.392 -3.068 1.00 0.00 C ATOM 207 CZ TYR A 14 0.381 6.296 -4.302 1.00 0.00 C ATOM 208 OH TYR A 14 0.485 7.320 -5.219 1.00 0.00 O ATOM 0 H TYR A 14 -0.384 0.687 -0.868 1.00 0.00 H new ATOM 0 HA TYR A 14 1.247 2.042 -2.881 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -0.967 2.715 -1.413 1.00 0.00 H new ATOM 0 HB3 TYR A 14 0.278 3.465 -0.434 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -1.077 3.247 -3.905 1.00 0.00 H new ATOM 0 HD2 TYR A 14 1.437 5.426 -1.186 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.888 5.089 -5.554 1.00 0.00 H new ATOM 0 HE2 TYR A 14 1.623 7.268 -2.835 1.00 0.00 H new ATOM 0 HH TYR A 14 1.050 8.032 -4.852 1.00 0.00 H new ATOM 218 N ASP A 15 2.312 1.749 0.230 1.00 0.00 N ATOM 219 CA ASP A 15 3.546 1.870 1.054 1.00 0.00 C ATOM 220 C ASP A 15 4.642 0.998 0.444 1.00 0.00 C ATOM 221 O ASP A 15 5.725 1.461 0.146 1.00 0.00 O ATOM 222 CB ASP A 15 3.255 1.401 2.481 1.00 0.00 C ATOM 223 CG ASP A 15 2.813 2.593 3.331 1.00 0.00 C ATOM 224 OD1 ASP A 15 3.552 3.562 3.389 1.00 0.00 O ATOM 225 OD2 ASP A 15 1.742 2.517 3.912 1.00 0.00 O ATOM 0 H ASP A 15 1.503 1.358 0.713 1.00 0.00 H new ATOM 0 HA ASP A 15 3.873 2.910 1.076 1.00 0.00 H new ATOM 0 HB2 ASP A 15 2.476 0.638 2.473 1.00 0.00 H new ATOM 0 HB3 ASP A 15 4.145 0.943 2.913 1.00 0.00 H new ATOM 230 N GLU A 16 4.367 -0.263 0.244 1.00 0.00 N ATOM 231 CA GLU A 16 5.394 -1.160 -0.357 1.00 0.00 C ATOM 232 C GLU A 16 5.860 -0.560 -1.683 1.00 0.00 C ATOM 233 O GLU A 16 7.039 -0.514 -1.977 1.00 0.00 O ATOM 234 CB GLU A 16 4.784 -2.541 -0.603 1.00 0.00 C ATOM 235 CG GLU A 16 5.666 -3.613 0.042 1.00 0.00 C ATOM 236 CD GLU A 16 5.296 -4.986 -0.523 1.00 0.00 C ATOM 237 OE1 GLU A 16 4.164 -5.400 -0.327 1.00 0.00 O ATOM 238 OE2 GLU A 16 6.149 -5.601 -1.141 1.00 0.00 O ATOM 0 H GLU A 16 3.478 -0.709 0.470 1.00 0.00 H new ATOM 0 HA GLU A 16 6.242 -1.259 0.320 1.00 0.00 H new ATOM 0 HB2 GLU A 16 3.778 -2.585 -0.187 1.00 0.00 H new ATOM 0 HB3 GLU A 16 4.694 -2.725 -1.674 1.00 0.00 H new ATOM 0 HG2 GLU A 16 6.717 -3.399 -0.152 1.00 0.00 H new ATOM 0 HG3 GLU A 16 5.534 -3.605 1.124 1.00 0.00 H new ATOM 245 N TYR A 17 4.942 -0.084 -2.480 1.00 0.00 N ATOM 246 CA TYR A 17 5.330 0.531 -3.778 1.00 0.00 C ATOM 247 C TYR A 17 6.229 1.735 -3.486 1.00 0.00 C ATOM 248 O TYR A 17 7.359 1.807 -3.923 1.00 0.00 O ATOM 249 CB TYR A 17 4.052 0.959 -4.531 1.00 0.00 C ATOM 250 CG TYR A 17 4.145 2.401 -4.987 1.00 0.00 C ATOM 251 CD1 TYR A 17 5.101 2.769 -5.939 1.00 0.00 C ATOM 252 CD2 TYR A 17 3.280 3.362 -4.455 1.00 0.00 C ATOM 253 CE1 TYR A 17 5.190 4.100 -6.363 1.00 0.00 C ATOM 254 CE2 TYR A 17 3.368 4.694 -4.878 1.00 0.00 C ATOM 255 CZ TYR A 17 4.324 5.062 -5.834 1.00 0.00 C ATOM 256 OH TYR A 17 4.411 6.374 -6.250 1.00 0.00 O ATOM 0 H TYR A 17 3.941 -0.095 -2.287 1.00 0.00 H new ATOM 0 HA TYR A 17 5.875 -0.176 -4.404 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.900 0.311 -5.394 1.00 0.00 H new ATOM 0 HB3 TYR A 17 3.185 0.835 -3.882 1.00 0.00 H new ATOM 0 HD1 TYR A 17 5.771 2.026 -6.347 1.00 0.00 H new ATOM 0 HD2 TYR A 17 2.544 3.077 -3.718 1.00 0.00 H new ATOM 0 HE1 TYR A 17 5.928 4.384 -7.099 1.00 0.00 H new ATOM 0 HE2 TYR A 17 2.700 5.437 -4.468 1.00 0.00 H new ATOM 0 HH TYR A 17 3.736 6.910 -5.784 1.00 0.00 H new ATOM 266 N ARG A 18 5.726 2.676 -2.734 1.00 0.00 N ATOM 267 CA ARG A 18 6.539 3.874 -2.393 1.00 0.00 C ATOM 268 C ARG A 18 7.808 3.422 -1.672 1.00 0.00 C ATOM 269 O ARG A 18 8.749 4.171 -1.517 1.00 0.00 O ATOM 270 CB ARG A 18 5.725 4.790 -1.474 1.00 0.00 C ATOM 271 CG ARG A 18 6.001 6.253 -1.830 1.00 0.00 C ATOM 272 CD ARG A 18 5.611 7.146 -0.651 1.00 0.00 C ATOM 273 NE ARG A 18 4.175 7.526 -0.766 1.00 0.00 N ATOM 274 CZ ARG A 18 3.380 7.398 0.261 1.00 0.00 C ATOM 275 NH1 ARG A 18 2.858 6.235 0.543 1.00 0.00 N ATOM 276 NH2 ARG A 18 3.110 8.431 1.010 1.00 0.00 N ATOM 0 H ARG A 18 4.785 2.665 -2.341 1.00 0.00 H new ATOM 0 HA ARG A 18 6.805 4.416 -3.300 1.00 0.00 H new ATOM 0 HB2 ARG A 18 4.662 4.574 -1.578 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.987 4.603 -0.433 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.056 6.388 -2.069 1.00 0.00 H new ATOM 0 HG3 ARG A 18 5.435 6.536 -2.717 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.785 6.622 0.289 1.00 0.00 H new ATOM 0 HD3 ARG A 18 6.234 8.040 -0.637 1.00 0.00 H new ATOM 0 HE ARG A 18 3.813 7.887 -1.649 1.00 0.00 H new ATOM 0 HH11 ARG A 18 3.071 5.425 -0.040 1.00 0.00 H new ATOM 0 HH12 ARG A 18 2.237 6.136 1.346 1.00 0.00 H new ATOM 0 HH21 ARG A 18 3.520 9.339 0.793 1.00 0.00 H new ATOM 0 HH22 ARG A 18 2.489 8.331 1.813 1.00 0.00 H new ATOM 290 N TYR A 19 7.830 2.196 -1.219 1.00 0.00 N ATOM 291 CA TYR A 19 9.013 1.674 -0.501 1.00 0.00 C ATOM 292 C TYR A 19 9.895 0.880 -1.468 1.00 0.00 C ATOM 293 O TYR A 19 11.092 0.770 -1.288 1.00 0.00 O ATOM 294 CB TYR A 19 8.513 0.750 0.602 1.00 0.00 C ATOM 295 CG TYR A 19 8.200 1.558 1.835 1.00 0.00 C ATOM 296 CD1 TYR A 19 7.604 2.819 1.712 1.00 0.00 C ATOM 297 CD2 TYR A 19 8.502 1.045 3.099 1.00 0.00 C ATOM 298 CE1 TYR A 19 7.312 3.568 2.859 1.00 0.00 C ATOM 299 CE2 TYR A 19 8.210 1.793 4.246 1.00 0.00 C ATOM 300 CZ TYR A 19 7.615 3.054 4.126 1.00 0.00 C ATOM 301 OH TYR A 19 7.325 3.792 5.255 1.00 0.00 O ATOM 0 H TYR A 19 7.064 1.531 -1.321 1.00 0.00 H new ATOM 0 HA TYR A 19 9.599 2.493 -0.084 1.00 0.00 H new ATOM 0 HB2 TYR A 19 7.623 0.217 0.268 1.00 0.00 H new ATOM 0 HB3 TYR A 19 9.268 -0.003 0.830 1.00 0.00 H new ATOM 0 HD1 TYR A 19 7.370 3.213 0.734 1.00 0.00 H new ATOM 0 HD2 TYR A 19 8.961 0.072 3.191 1.00 0.00 H new ATOM 0 HE1 TYR A 19 6.853 4.541 2.766 1.00 0.00 H new ATOM 0 HE2 TYR A 19 8.444 1.397 5.223 1.00 0.00 H new ATOM 0 HH TYR A 19 7.597 3.291 6.052 1.00 0.00 H new ATOM 311 N ARG A 20 9.310 0.314 -2.489 1.00 0.00 N ATOM 312 CA ARG A 20 10.109 -0.486 -3.461 1.00 0.00 C ATOM 313 C ARG A 20 11.083 0.424 -4.212 1.00 0.00 C ATOM 314 O ARG A 20 11.961 -0.039 -4.913 1.00 0.00 O ATOM 315 CB ARG A 20 9.168 -1.159 -4.463 1.00 0.00 C ATOM 316 CG ARG A 20 9.153 -2.667 -4.210 1.00 0.00 C ATOM 317 CD ARG A 20 9.650 -3.397 -5.459 1.00 0.00 C ATOM 318 NE ARG A 20 8.693 -4.481 -5.817 1.00 0.00 N ATOM 319 CZ ARG A 20 8.873 -5.689 -5.357 1.00 0.00 C ATOM 320 NH1 ARG A 20 9.860 -6.416 -5.803 1.00 0.00 N ATOM 321 NH2 ARG A 20 8.067 -6.168 -4.450 1.00 0.00 N ATOM 0 H ARG A 20 8.312 0.371 -2.692 1.00 0.00 H new ATOM 0 HA ARG A 20 10.673 -1.245 -2.919 1.00 0.00 H new ATOM 0 HB2 ARG A 20 8.162 -0.752 -4.364 1.00 0.00 H new ATOM 0 HB3 ARG A 20 9.496 -0.953 -5.482 1.00 0.00 H new ATOM 0 HG2 ARG A 20 9.787 -2.910 -3.357 1.00 0.00 H new ATOM 0 HG3 ARG A 20 8.144 -2.995 -3.961 1.00 0.00 H new ATOM 0 HD2 ARG A 20 9.748 -2.696 -6.288 1.00 0.00 H new ATOM 0 HD3 ARG A 20 10.640 -3.817 -5.278 1.00 0.00 H new ATOM 0 HE ARG A 20 7.897 -4.279 -6.422 1.00 0.00 H new ATOM 0 HH11 ARG A 20 10.491 -6.040 -6.511 1.00 0.00 H new ATOM 0 HH12 ARG A 20 10.001 -7.360 -5.444 1.00 0.00 H new ATOM 0 HH21 ARG A 20 7.296 -5.598 -4.101 1.00 0.00 H new ATOM 0 HH22 ARG A 20 8.207 -7.112 -4.090 1.00 0.00 H new ATOM 335 N SER A 21 10.941 1.713 -4.076 1.00 0.00 N ATOM 336 CA SER A 21 11.868 2.638 -4.786 1.00 0.00 C ATOM 337 C SER A 21 12.762 3.340 -3.769 1.00 0.00 C ATOM 338 O SER A 21 13.386 4.342 -4.057 1.00 0.00 O ATOM 339 CB SER A 21 11.058 3.679 -5.559 1.00 0.00 C ATOM 340 OG SER A 21 11.880 4.269 -6.557 1.00 0.00 O ATOM 0 H SER A 21 10.226 2.165 -3.506 1.00 0.00 H new ATOM 0 HA SER A 21 12.486 2.070 -5.482 1.00 0.00 H new ATOM 0 HB2 SER A 21 10.188 3.211 -6.019 1.00 0.00 H new ATOM 0 HB3 SER A 21 10.686 4.445 -4.879 1.00 0.00 H new ATOM 0 HG SER A 21 12.743 4.519 -6.165 1.00 0.00 H new ATOM 346 N VAL A 22 12.800 2.836 -2.572 1.00 0.00 N ATOM 347 CA VAL A 22 13.610 3.474 -1.515 1.00 0.00 C ATOM 348 C VAL A 22 14.162 2.396 -0.574 1.00 0.00 C ATOM 349 O VAL A 22 15.292 2.464 -0.134 1.00 0.00 O ATOM 350 CB VAL A 22 12.689 4.438 -0.763 1.00 0.00 C ATOM 351 CG1 VAL A 22 11.250 3.926 -0.841 1.00 0.00 C ATOM 352 CG2 VAL A 22 13.107 4.564 0.705 1.00 0.00 C ATOM 0 H VAL A 22 12.296 1.998 -2.281 1.00 0.00 H new ATOM 0 HA VAL A 22 14.458 4.016 -1.933 1.00 0.00 H new ATOM 0 HB VAL A 22 12.763 5.422 -1.227 1.00 0.00 H new ATOM 0 HG11 VAL A 22 10.591 4.610 -0.306 1.00 0.00 H new ATOM 0 HG12 VAL A 22 10.941 3.866 -1.885 1.00 0.00 H new ATOM 0 HG13 VAL A 22 11.191 2.937 -0.388 1.00 0.00 H new ATOM 0 HG21 VAL A 22 12.436 5.255 1.216 1.00 0.00 H new ATOM 0 HG22 VAL A 22 13.054 3.586 1.183 1.00 0.00 H new ATOM 0 HG23 VAL A 22 14.128 4.941 0.761 1.00 0.00 H new ATOM 362 N ILE A 23 13.372 1.407 -0.258 1.00 0.00 N ATOM 363 CA ILE A 23 13.853 0.337 0.657 1.00 0.00 C ATOM 364 C ILE A 23 14.584 -0.736 -0.152 1.00 0.00 C ATOM 365 O ILE A 23 15.788 -0.879 -0.064 1.00 0.00 O ATOM 366 CB ILE A 23 12.661 -0.291 1.378 1.00 0.00 C ATOM 367 CG1 ILE A 23 11.664 0.805 1.763 1.00 0.00 C ATOM 368 CG2 ILE A 23 13.149 -1.001 2.641 1.00 0.00 C ATOM 369 CD1 ILE A 23 12.238 1.639 2.911 1.00 0.00 C ATOM 0 H ILE A 23 12.416 1.295 -0.594 1.00 0.00 H new ATOM 0 HA ILE A 23 14.536 0.766 1.390 1.00 0.00 H new ATOM 0 HB ILE A 23 12.174 -1.011 0.720 1.00 0.00 H new ATOM 0 HG12 ILE A 23 11.459 1.443 0.903 1.00 0.00 H new ATOM 0 HG13 ILE A 23 10.715 0.359 2.062 1.00 0.00 H new ATOM 0 HG21 ILE A 23 12.300 -1.450 3.157 1.00 0.00 H new ATOM 0 HG22 ILE A 23 13.861 -1.780 2.368 1.00 0.00 H new ATOM 0 HG23 ILE A 23 13.634 -0.280 3.299 1.00 0.00 H new ATOM 0 HD11 ILE A 23 11.528 2.419 3.185 1.00 0.00 H new ATOM 0 HD12 ILE A 23 12.420 0.996 3.772 1.00 0.00 H new ATOM 0 HD13 ILE A 23 13.175 2.097 2.595 1.00 0.00 H new ATOM 381 N LYS A 24 13.871 -1.490 -0.941 1.00 0.00 N ATOM 382 CA LYS A 24 14.533 -2.548 -1.753 1.00 0.00 C ATOM 383 C LYS A 24 15.387 -1.894 -2.840 1.00 0.00 C ATOM 384 O LYS A 24 15.490 -0.685 -2.919 1.00 0.00 O ATOM 385 CB LYS A 24 13.472 -3.437 -2.401 1.00 0.00 C ATOM 386 CG LYS A 24 13.973 -4.881 -2.436 1.00 0.00 C ATOM 387 CD LYS A 24 13.943 -5.399 -3.875 1.00 0.00 C ATOM 388 CE LYS A 24 12.953 -6.560 -3.979 1.00 0.00 C ATOM 389 NZ LYS A 24 13.428 -7.367 -5.137 1.00 0.00 N ATOM 0 H LYS A 24 12.860 -1.420 -1.059 1.00 0.00 H new ATOM 0 HA LYS A 24 15.167 -3.156 -1.109 1.00 0.00 H new ATOM 0 HB2 LYS A 24 12.539 -3.377 -1.840 1.00 0.00 H new ATOM 0 HB3 LYS A 24 13.259 -3.090 -3.412 1.00 0.00 H new ATOM 0 HG2 LYS A 24 14.987 -4.934 -2.040 1.00 0.00 H new ATOM 0 HG3 LYS A 24 13.349 -5.509 -1.800 1.00 0.00 H new ATOM 0 HD2 LYS A 24 13.653 -4.598 -4.555 1.00 0.00 H new ATOM 0 HD3 LYS A 24 14.938 -5.728 -4.175 1.00 0.00 H new ATOM 0 HE2 LYS A 24 12.941 -7.152 -3.064 1.00 0.00 H new ATOM 0 HE3 LYS A 24 11.937 -6.199 -4.139 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 12.798 -8.184 -5.273 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 13.423 -6.779 -5.995 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 14.395 -7.702 -4.953 1.00 0.00 H new ATOM 403 N ALA A 25 16.002 -2.682 -3.679 1.00 0.00 N ATOM 404 CA ALA A 25 16.850 -2.103 -4.760 1.00 0.00 C ATOM 405 C ALA A 25 16.007 -1.158 -5.619 1.00 0.00 C ATOM 406 O ALA A 25 16.491 -0.082 -5.930 1.00 0.00 O ATOM 407 CB ALA A 25 17.403 -3.229 -5.635 1.00 0.00 C ATOM 408 OXT ALA A 25 14.894 -1.528 -5.952 1.00 0.00 O ATOM 0 H ALA A 25 15.954 -3.701 -3.663 1.00 0.00 H new ATOM 0 HA ALA A 25 17.677 -1.550 -4.315 1.00 0.00 H new ATOM 0 HB1 ALA A 25 18.023 -2.805 -6.425 1.00 0.00 H new ATOM 0 HB2 ALA A 25 18.004 -3.903 -5.024 1.00 0.00 H new ATOM 0 HB3 ALA A 25 16.577 -3.783 -6.080 1.00 0.00 H new TER 414 ALA A 25