USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 267 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 Set 1.1: A 56 MET CE :methyl -168:sc= -0.939 (180deg=-1.3) USER MOD Set 1.2: A 66 THR OG1 : rot -134:sc= 0.0186 USER MOD Set 2.1: A 57 LYS NZ :NH3+ -150:sc= 0.849 (180deg=0.00846) USER MOD Set 2.2: A 64 TYR OH : rot 180:sc= 0.209 USER MOD Set 3.1: A 40 CYS SG : rot 110:sc= 1.15 USER MOD Set 3.2: A 43 CYS SG : rot -72:sc= 0.458 USER MOD Set 3.3: A 58 CYS SG : rot -120:sc= 0.862 USER MOD Set 3.4: A 61 CYS SG : rot 173:sc= 0.247 USER MOD Single : A 34 MET CE :methyl -174:sc= 0 (180deg=-0.00324) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 44 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 SER OG : rot -90:sc= 0.148 USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 GLN :FLIP amide:sc= 0 F(o=-0.63,f=0) USER MOD Single : A 52 HIS : no HE2:sc= -0.98! C(o=-0.98!,f=-3!) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 SER OG : rot 180:sc= 0.0328 USER MOD Single : A 65 ASN :FLIP amide:sc= -0.276 F(o=-1.2,f=-0.28) USER MOD Single : A 68 GLN :FLIP amide:sc= -0.686 F(o=-1.6!,f=-0.69) USER MOD ----------------------------------------------------------------- ATOM 15 N MET A 34 -2.850 13.745 -0.115 1.00 0.00 N ATOM 16 CA MET A 34 -2.088 12.898 -1.040 1.00 0.00 C ATOM 17 C MET A 34 -2.107 11.452 -0.554 1.00 0.00 C ATOM 18 O MET A 34 -1.446 11.102 0.425 1.00 0.00 O ATOM 19 CB MET A 34 -0.645 13.413 -1.205 1.00 0.00 C ATOM 20 CG MET A 34 0.125 12.796 -2.378 1.00 0.00 C ATOM 21 SD MET A 34 0.836 11.172 -2.014 1.00 0.00 S ATOM 22 CE MET A 34 1.466 10.713 -3.626 1.00 0.00 C ATOM 0 HA MET A 34 -2.560 12.941 -2.022 1.00 0.00 H new ATOM 0 HB2 MET A 34 -0.672 14.495 -1.335 1.00 0.00 H new ATOM 0 HB3 MET A 34 -0.096 13.216 -0.284 1.00 0.00 H new ATOM 0 HG2 MET A 34 -0.546 12.705 -3.233 1.00 0.00 H new ATOM 0 HG3 MET A 34 0.926 13.475 -2.672 1.00 0.00 H new ATOM 0 HE1 MET A 34 1.840 9.690 -3.593 1.00 0.00 H new ATOM 0 HE2 MET A 34 0.666 10.783 -4.363 1.00 0.00 H new ATOM 0 HE3 MET A 34 2.276 11.387 -3.905 1.00 0.00 H new ATOM 32 N THR A 35 -2.918 10.644 -1.228 1.00 0.00 N ATOM 33 CA THR A 35 -3.126 9.252 -0.863 1.00 0.00 C ATOM 34 C THR A 35 -3.164 8.373 -2.107 1.00 0.00 C ATOM 35 O THR A 35 -3.881 8.658 -3.065 1.00 0.00 O ATOM 36 CB THR A 35 -4.433 9.044 -0.045 1.00 0.00 C ATOM 37 OG1 THR A 35 -5.504 9.817 -0.601 1.00 0.00 O ATOM 38 CG2 THR A 35 -4.253 9.415 1.419 1.00 0.00 C ATOM 0 H THR A 35 -3.451 10.940 -2.046 1.00 0.00 H new ATOM 0 HA THR A 35 -2.285 8.965 -0.232 1.00 0.00 H new ATOM 0 HB THR A 35 -4.677 7.983 -0.101 1.00 0.00 H new ATOM 0 HG1 THR A 35 -6.319 9.673 -0.075 1.00 0.00 H new ATOM 0 HG21 THR A 35 -5.190 9.255 1.953 1.00 0.00 H new ATOM 0 HG22 THR A 35 -3.474 8.793 1.859 1.00 0.00 H new ATOM 0 HG23 THR A 35 -3.967 10.464 1.496 1.00 0.00 H new ATOM 46 N VAL A 36 -2.362 7.325 -2.090 1.00 0.00 N ATOM 47 CA VAL A 36 -2.323 6.351 -3.166 1.00 0.00 C ATOM 48 C VAL A 36 -2.704 4.970 -2.632 1.00 0.00 C ATOM 49 O VAL A 36 -2.400 4.630 -1.484 1.00 0.00 O ATOM 50 CB VAL A 36 -0.927 6.299 -3.862 1.00 0.00 C ATOM 51 CG1 VAL A 36 -0.689 7.568 -4.671 1.00 0.00 C ATOM 52 CG2 VAL A 36 0.219 6.098 -2.859 1.00 0.00 C ATOM 0 H VAL A 36 -1.716 7.124 -1.326 1.00 0.00 H new ATOM 0 HA VAL A 36 -3.046 6.662 -3.920 1.00 0.00 H new ATOM 0 HB VAL A 36 -0.936 5.436 -4.528 1.00 0.00 H new ATOM 0 HG11 VAL A 36 0.289 7.516 -5.150 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -1.462 7.664 -5.433 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -0.723 8.433 -4.009 1.00 0.00 H new ATOM 0 HG21 VAL A 36 1.169 6.069 -3.393 1.00 0.00 H new ATOM 0 HG22 VAL A 36 0.228 6.923 -2.147 1.00 0.00 H new ATOM 0 HG23 VAL A 36 0.074 5.159 -2.324 1.00 0.00 H new ATOM 62 N ASP A 37 -3.405 4.198 -3.450 1.00 0.00 N ATOM 63 CA ASP A 37 -3.718 2.820 -3.111 1.00 0.00 C ATOM 64 C ASP A 37 -2.506 1.945 -3.388 1.00 0.00 C ATOM 65 O ASP A 37 -1.882 2.021 -4.450 1.00 0.00 O ATOM 66 CB ASP A 37 -4.972 2.309 -3.842 1.00 0.00 C ATOM 67 CG ASP A 37 -4.905 2.373 -5.357 1.00 0.00 C ATOM 68 OD1 ASP A 37 -4.948 3.491 -5.913 1.00 0.00 O ATOM 69 OD2 ASP A 37 -4.809 1.304 -5.987 1.00 0.00 O ATOM 0 H ASP A 37 -3.767 4.504 -4.353 1.00 0.00 H new ATOM 0 HA ASP A 37 -3.954 2.771 -2.048 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -5.151 1.276 -3.545 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -5.831 2.890 -3.507 1.00 0.00 H new ATOM 74 N ILE A 38 -2.131 1.175 -2.388 1.00 0.00 N ATOM 75 CA ILE A 38 -0.908 0.403 -2.435 1.00 0.00 C ATOM 76 C ILE A 38 -1.173 -1.072 -2.197 1.00 0.00 C ATOM 77 O ILE A 38 -1.815 -1.453 -1.227 1.00 0.00 O ATOM 78 CB ILE A 38 0.155 0.967 -1.452 1.00 0.00 C ATOM 79 CG1 ILE A 38 -0.455 1.382 -0.100 1.00 0.00 C ATOM 80 CG2 ILE A 38 0.837 2.159 -2.085 1.00 0.00 C ATOM 81 CD1 ILE A 38 -0.413 0.323 0.981 1.00 0.00 C ATOM 0 H ILE A 38 -2.663 1.067 -1.524 1.00 0.00 H new ATOM 0 HA ILE A 38 -0.497 0.495 -3.440 1.00 0.00 H new ATOM 0 HB ILE A 38 0.874 0.173 -1.254 1.00 0.00 H new ATOM 0 HG12 ILE A 38 0.070 2.267 0.260 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -1.493 1.671 -0.262 1.00 0.00 H new ATOM 0 HG21 ILE A 38 1.584 2.558 -1.398 1.00 0.00 H new ATOM 0 HG22 ILE A 38 1.323 1.851 -3.011 1.00 0.00 H new ATOM 0 HG23 ILE A 38 0.096 2.929 -2.303 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -0.866 0.714 1.892 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -0.965 -0.557 0.650 1.00 0.00 H new ATOM 0 HD13 ILE A 38 0.623 0.048 1.181 1.00 0.00 H new ATOM 93 N LEU A 39 -0.607 -1.892 -3.056 1.00 0.00 N ATOM 94 CA LEU A 39 -0.972 -3.289 -3.163 1.00 0.00 C ATOM 95 C LEU A 39 0.135 -4.160 -2.586 1.00 0.00 C ATOM 96 O LEU A 39 1.268 -4.120 -3.046 1.00 0.00 O ATOM 97 CB LEU A 39 -1.198 -3.622 -4.643 1.00 0.00 C ATOM 98 CG LEU A 39 -2.524 -4.298 -4.994 1.00 0.00 C ATOM 99 CD1 LEU A 39 -2.707 -4.310 -6.502 1.00 0.00 C ATOM 100 CD2 LEU A 39 -2.574 -5.721 -4.457 1.00 0.00 C ATOM 0 H LEU A 39 0.126 -1.606 -3.705 1.00 0.00 H new ATOM 0 HA LEU A 39 -1.886 -3.482 -2.601 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -1.124 -2.698 -5.216 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -0.386 -4.269 -4.975 1.00 0.00 H new ATOM 0 HG LEU A 39 -3.331 -3.731 -4.530 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -3.653 -4.792 -6.750 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -2.713 -3.286 -6.876 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -1.887 -4.860 -6.964 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -3.528 -6.176 -4.722 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -1.761 -6.303 -4.892 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -2.468 -5.704 -3.372 1.00 0.00 H new ATOM 112 N CYS A 40 -0.217 -4.922 -1.554 1.00 0.00 N ATOM 113 CA CYS A 40 0.709 -5.857 -0.905 1.00 0.00 C ATOM 114 C CYS A 40 1.194 -6.940 -1.839 1.00 0.00 C ATOM 115 O CYS A 40 0.430 -7.469 -2.650 1.00 0.00 O ATOM 116 CB CYS A 40 0.046 -6.571 0.252 1.00 0.00 C ATOM 117 SG CYS A 40 0.397 -5.937 1.898 1.00 0.00 S ATOM 0 H CYS A 40 -1.150 -4.912 -1.142 1.00 0.00 H new ATOM 0 HA CYS A 40 1.545 -5.240 -0.574 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.033 -6.540 0.098 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.343 -7.619 0.220 1.00 0.00 H new ATOM 0 HG CYS A 40 -0.668 -5.368 2.380 1.00 0.00 H new ATOM 122 N ASN A 41 2.457 -7.278 -1.688 1.00 0.00 N ATOM 123 CA ASN A 41 3.017 -8.452 -2.344 1.00 0.00 C ATOM 124 C ASN A 41 2.795 -9.706 -1.476 1.00 0.00 C ATOM 125 O ASN A 41 2.935 -10.833 -1.949 1.00 0.00 O ATOM 126 CB ASN A 41 4.511 -8.251 -2.615 1.00 0.00 C ATOM 127 CG ASN A 41 4.806 -7.003 -3.423 1.00 0.00 C ATOM 128 OD1 ASN A 41 5.040 -5.929 -2.867 1.00 0.00 O ATOM 129 ND2 ASN A 41 4.798 -7.133 -4.736 1.00 0.00 N ATOM 0 H ASN A 41 3.122 -6.757 -1.116 1.00 0.00 H new ATOM 0 HA ASN A 41 2.508 -8.593 -3.297 1.00 0.00 H new ATOM 0 HB2 ASN A 41 5.042 -8.195 -1.665 1.00 0.00 H new ATOM 0 HB3 ASN A 41 4.898 -9.121 -3.146 1.00 0.00 H new ATOM 0 HD21 ASN A 41 4.990 -6.326 -5.330 1.00 0.00 H new ATOM 0 HD22 ASN A 41 4.600 -8.040 -5.157 1.00 0.00 H new ATOM 136 N ASP A 42 2.429 -9.488 -0.207 1.00 0.00 N ATOM 137 CA ASP A 42 2.224 -10.573 0.744 1.00 0.00 C ATOM 138 C ASP A 42 0.745 -10.999 0.843 1.00 0.00 C ATOM 139 O ASP A 42 0.439 -12.174 0.660 1.00 0.00 O ATOM 140 CB ASP A 42 2.790 -10.196 2.131 1.00 0.00 C ATOM 141 CG ASP A 42 2.359 -8.819 2.617 1.00 0.00 C ATOM 142 OD1 ASP A 42 3.035 -7.833 2.281 1.00 0.00 O ATOM 143 OD2 ASP A 42 1.318 -8.717 3.298 1.00 0.00 O ATOM 0 H ASP A 42 2.269 -8.559 0.182 1.00 0.00 H new ATOM 0 HA ASP A 42 2.772 -11.437 0.369 1.00 0.00 H new ATOM 0 HB2 ASP A 42 2.472 -10.943 2.858 1.00 0.00 H new ATOM 0 HB3 ASP A 42 3.879 -10.233 2.091 1.00 0.00 H new ATOM 148 N CYS A 43 -0.172 -10.053 1.118 1.00 0.00 N ATOM 149 CA CYS A 43 -1.588 -10.400 1.327 1.00 0.00 C ATOM 150 C CYS A 43 -2.445 -10.094 0.095 1.00 0.00 C ATOM 151 O CYS A 43 -3.633 -10.425 0.081 1.00 0.00 O ATOM 152 CB CYS A 43 -2.171 -9.694 2.576 1.00 0.00 C ATOM 153 SG CYS A 43 -2.725 -7.961 2.342 1.00 0.00 S ATOM 0 H CYS A 43 0.038 -9.058 1.200 1.00 0.00 H new ATOM 0 HA CYS A 43 -1.619 -11.476 1.496 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -3.018 -10.279 2.936 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -1.416 -9.709 3.362 1.00 0.00 H new ATOM 0 HG CYS A 43 -1.688 -7.189 2.203 1.00 0.00 H new ATOM 158 N ASN A 44 -1.809 -9.502 -0.942 1.00 0.00 N ATOM 159 CA ASN A 44 -2.479 -9.072 -2.195 1.00 0.00 C ATOM 160 C ASN A 44 -3.663 -8.128 -1.936 1.00 0.00 C ATOM 161 O ASN A 44 -4.746 -8.287 -2.505 1.00 0.00 O ATOM 162 CB ASN A 44 -2.915 -10.285 -3.037 1.00 0.00 C ATOM 163 CG ASN A 44 -1.745 -11.005 -3.679 1.00 0.00 C ATOM 164 OD1 ASN A 44 -1.341 -10.673 -4.787 1.00 0.00 O ATOM 165 ND2 ASN A 44 -1.196 -11.992 -2.990 1.00 0.00 N ATOM 0 H ASN A 44 -0.808 -9.307 -0.934 1.00 0.00 H new ATOM 0 HA ASN A 44 -1.742 -8.506 -2.765 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -3.462 -10.983 -2.404 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -3.603 -9.953 -3.815 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -0.406 -12.508 -3.379 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -1.562 -12.237 -2.070 1.00 0.00 H new ATOM 172 N GLY A 45 -3.430 -7.127 -1.089 1.00 0.00 N ATOM 173 CA GLY A 45 -4.483 -6.201 -0.724 1.00 0.00 C ATOM 174 C GLY A 45 -4.040 -4.763 -0.782 1.00 0.00 C ATOM 175 O GLY A 45 -2.952 -4.427 -0.297 1.00 0.00 O ATOM 0 H GLY A 45 -2.528 -6.943 -0.650 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -5.333 -6.342 -1.392 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -4.829 -6.430 0.284 1.00 0.00 H new ATOM 179 N ARG A 46 -4.881 -3.921 -1.374 1.00 0.00 N ATOM 180 CA ARG A 46 -4.581 -2.504 -1.519 1.00 0.00 C ATOM 181 C ARG A 46 -5.211 -1.674 -0.395 1.00 0.00 C ATOM 182 O ARG A 46 -6.288 -1.993 0.115 1.00 0.00 O ATOM 183 CB ARG A 46 -5.011 -1.973 -2.899 1.00 0.00 C ATOM 184 CG ARG A 46 -6.514 -1.948 -3.119 1.00 0.00 C ATOM 185 CD ARG A 46 -6.878 -1.287 -4.434 1.00 0.00 C ATOM 186 NE ARG A 46 -8.320 -1.080 -4.552 1.00 0.00 N ATOM 187 CZ ARG A 46 -8.935 -0.587 -5.626 1.00 0.00 C ATOM 188 NH1 ARG A 46 -8.252 -0.263 -6.712 1.00 0.00 N ATOM 189 NH2 ARG A 46 -10.246 -0.431 -5.602 1.00 0.00 N ATOM 0 H ARG A 46 -5.782 -4.200 -1.763 1.00 0.00 H new ATOM 0 HA ARG A 46 -3.499 -2.399 -1.443 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -4.620 -0.963 -3.024 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -4.553 -2.590 -3.672 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -6.901 -2.967 -3.105 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -6.993 -1.414 -2.298 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -6.365 -0.329 -4.514 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -6.530 -1.906 -5.261 1.00 0.00 H new ATOM 0 HE ARG A 46 -8.899 -1.332 -3.751 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -7.240 -0.390 -6.735 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -8.737 0.113 -7.526 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -10.775 -0.687 -4.768 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -10.730 -0.055 -6.417 1.00 0.00 H new ATOM 203 N SER A 47 -4.503 -0.627 0.004 1.00 0.00 N ATOM 204 CA SER A 47 -4.984 0.304 1.021 1.00 0.00 C ATOM 205 C SER A 47 -4.695 1.729 0.582 1.00 0.00 C ATOM 206 O SER A 47 -3.605 2.004 0.095 1.00 0.00 O ATOM 207 CB SER A 47 -4.289 0.027 2.354 1.00 0.00 C ATOM 208 OG SER A 47 -4.493 -1.319 2.764 1.00 0.00 O ATOM 0 H SER A 47 -3.581 -0.397 -0.366 1.00 0.00 H new ATOM 0 HA SER A 47 -6.059 0.172 1.146 1.00 0.00 H new ATOM 0 HB2 SER A 47 -3.221 0.224 2.260 1.00 0.00 H new ATOM 0 HB3 SER A 47 -4.672 0.705 3.116 1.00 0.00 H new ATOM 0 HG SER A 47 -5.304 -1.375 3.311 1.00 0.00 H new ATOM 214 N THR A 48 -5.655 2.634 0.734 1.00 0.00 N ATOM 215 CA THR A 48 -5.414 4.015 0.354 1.00 0.00 C ATOM 216 C THR A 48 -4.855 4.794 1.550 1.00 0.00 C ATOM 217 O THR A 48 -5.572 5.103 2.509 1.00 0.00 O ATOM 218 CB THR A 48 -6.701 4.684 -0.179 1.00 0.00 C ATOM 219 OG1 THR A 48 -7.436 3.763 -1.000 1.00 0.00 O ATOM 220 CG2 THR A 48 -6.371 5.922 -1.000 1.00 0.00 C ATOM 0 H THR A 48 -6.584 2.441 1.108 1.00 0.00 H new ATOM 0 HA THR A 48 -4.681 4.026 -0.452 1.00 0.00 H new ATOM 0 HB THR A 48 -7.304 4.976 0.680 1.00 0.00 H new ATOM 0 HG1 THR A 48 -8.250 4.197 -1.331 1.00 0.00 H new ATOM 0 HG21 THR A 48 -7.294 6.374 -1.363 1.00 0.00 H new ATOM 0 HG22 THR A 48 -5.836 6.639 -0.378 1.00 0.00 H new ATOM 0 HG23 THR A 48 -5.746 5.641 -1.848 1.00 0.00 H new ATOM 228 N VAL A 49 -3.562 5.091 1.466 1.00 0.00 N ATOM 229 CA VAL A 49 -2.808 5.810 2.497 1.00 0.00 C ATOM 230 C VAL A 49 -1.840 6.758 1.807 1.00 0.00 C ATOM 231 O VAL A 49 -1.716 6.715 0.590 1.00 0.00 O ATOM 232 CB VAL A 49 -1.989 4.870 3.437 1.00 0.00 C ATOM 233 CG1 VAL A 49 -2.887 4.070 4.366 1.00 0.00 C ATOM 234 CG2 VAL A 49 -1.088 3.934 2.638 1.00 0.00 C ATOM 0 H VAL A 49 -2.992 4.834 0.660 1.00 0.00 H new ATOM 0 HA VAL A 49 -3.533 6.336 3.119 1.00 0.00 H new ATOM 0 HB VAL A 49 -1.361 5.514 4.053 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -2.275 3.430 5.002 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -3.466 4.752 4.988 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -3.565 3.453 3.775 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -0.532 3.293 3.322 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -1.698 3.317 1.978 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -0.390 4.522 2.042 1.00 0.00 H new ATOM 244 N GLN A 50 -1.147 7.599 2.569 1.00 0.00 N ATOM 245 CA GLN A 50 -0.170 8.517 1.983 1.00 0.00 C ATOM 246 C GLN A 50 1.076 7.752 1.523 1.00 0.00 C ATOM 247 O GLN A 50 1.358 6.650 2.011 1.00 0.00 O ATOM 248 CB GLN A 50 0.217 9.621 2.981 1.00 0.00 C ATOM 249 CG GLN A 50 0.911 9.117 4.245 1.00 0.00 C ATOM 250 CD GLN A 50 1.233 10.215 5.244 1.00 0.00 C ATOM 251 OE1 GLN A 50 1.518 11.416 4.761 1.00 0.00 O flip ATOM 252 NE2 GLN A 50 1.238 9.976 6.448 1.00 0.00 N flip ATOM 0 H GLN A 50 -1.240 7.666 3.583 1.00 0.00 H new ATOM 0 HA GLN A 50 -0.630 8.990 1.115 1.00 0.00 H new ATOM 0 HB2 GLN A 50 0.874 10.332 2.480 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -0.683 10.165 3.268 1.00 0.00 H new ATOM 0 HG2 GLN A 50 0.275 8.375 4.727 1.00 0.00 H new ATOM 0 HG3 GLN A 50 1.835 8.611 3.964 1.00 0.00 H new ATOM 0 HE21 GLN A 50 1.013 9.039 6.783 1.00 0.00 H new ATOM 0 HE22 GLN A 50 1.467 10.714 7.114 1.00 0.00 H new ATOM 261 N PHE A 51 1.795 8.324 0.558 1.00 0.00 N ATOM 262 CA PHE A 51 3.006 7.703 0.035 1.00 0.00 C ATOM 263 C PHE A 51 4.161 7.861 1.026 1.00 0.00 C ATOM 264 O PHE A 51 4.835 8.891 1.081 1.00 0.00 O ATOM 265 CB PHE A 51 3.352 8.278 -1.350 1.00 0.00 C ATOM 266 CG PHE A 51 4.595 7.696 -1.981 1.00 0.00 C ATOM 267 CD1 PHE A 51 4.611 6.390 -2.441 1.00 0.00 C ATOM 268 CD2 PHE A 51 5.749 8.460 -2.109 1.00 0.00 C ATOM 269 CE1 PHE A 51 5.750 5.854 -3.014 1.00 0.00 C ATOM 270 CE2 PHE A 51 6.887 7.929 -2.682 1.00 0.00 C ATOM 271 CZ PHE A 51 6.888 6.626 -3.136 1.00 0.00 C ATOM 0 H PHE A 51 1.558 9.216 0.124 1.00 0.00 H new ATOM 0 HA PHE A 51 2.830 6.635 -0.091 1.00 0.00 H new ATOM 0 HB2 PHE A 51 2.508 8.110 -2.019 1.00 0.00 H new ATOM 0 HB3 PHE A 51 3.478 9.357 -1.260 1.00 0.00 H new ATOM 0 HD1 PHE A 51 3.723 5.782 -2.351 1.00 0.00 H new ATOM 0 HD2 PHE A 51 5.755 9.481 -1.756 1.00 0.00 H new ATOM 0 HE1 PHE A 51 5.749 4.833 -3.366 1.00 0.00 H new ATOM 0 HE2 PHE A 51 7.777 8.534 -2.775 1.00 0.00 H new ATOM 0 HZ PHE A 51 7.778 6.211 -3.586 1.00 0.00 H new ATOM 281 N HIS A 52 4.327 6.842 1.847 1.00 0.00 N ATOM 282 CA HIS A 52 5.429 6.764 2.775 1.00 0.00 C ATOM 283 C HIS A 52 6.562 6.007 2.103 1.00 0.00 C ATOM 284 O HIS A 52 6.448 4.818 1.862 1.00 0.00 O ATOM 285 CB HIS A 52 4.973 6.079 4.077 1.00 0.00 C ATOM 286 CG HIS A 52 6.017 6.041 5.153 1.00 0.00 C ATOM 287 ND1 HIS A 52 6.584 4.875 5.606 1.00 0.00 N ATOM 288 CD2 HIS A 52 6.595 7.036 5.858 1.00 0.00 C ATOM 289 CE1 HIS A 52 7.473 5.153 6.532 1.00 0.00 C ATOM 290 NE2 HIS A 52 7.499 6.457 6.712 1.00 0.00 N ATOM 0 H HIS A 52 3.695 6.042 1.886 1.00 0.00 H new ATOM 0 HA HIS A 52 5.781 7.760 3.044 1.00 0.00 H new ATOM 0 HB2 HIS A 52 4.094 6.598 4.458 1.00 0.00 H new ATOM 0 HB3 HIS A 52 4.666 5.058 3.849 1.00 0.00 H new ATOM 0 HD1 HIS A 52 6.351 3.939 5.275 1.00 0.00 H new ATOM 0 HD2 HIS A 52 6.385 8.091 5.767 1.00 0.00 H new ATOM 0 HE1 HIS A 52 8.081 4.432 7.058 1.00 0.00 H new ATOM 299 N ILE A 53 7.656 6.712 1.841 1.00 0.00 N ATOM 300 CA ILE A 53 8.738 6.222 0.974 1.00 0.00 C ATOM 301 C ILE A 53 9.437 4.971 1.557 1.00 0.00 C ATOM 302 O ILE A 53 9.933 4.127 0.813 1.00 0.00 O ATOM 303 CB ILE A 53 9.776 7.350 0.725 1.00 0.00 C ATOM 304 CG1 ILE A 53 9.057 8.677 0.422 1.00 0.00 C ATOM 305 CG2 ILE A 53 10.696 6.989 -0.437 1.00 0.00 C ATOM 306 CD1 ILE A 53 9.934 9.909 0.533 1.00 0.00 C ATOM 0 H ILE A 53 7.825 7.643 2.222 1.00 0.00 H new ATOM 0 HA ILE A 53 8.286 5.927 0.027 1.00 0.00 H new ATOM 0 HB ILE A 53 10.377 7.464 1.627 1.00 0.00 H new ATOM 0 HG12 ILE A 53 8.645 8.630 -0.586 1.00 0.00 H new ATOM 0 HG13 ILE A 53 8.215 8.783 1.106 1.00 0.00 H new ATOM 0 HG21 ILE A 53 11.415 7.793 -0.595 1.00 0.00 H new ATOM 0 HG22 ILE A 53 11.228 6.066 -0.207 1.00 0.00 H new ATOM 0 HG23 ILE A 53 10.103 6.850 -1.341 1.00 0.00 H new ATOM 0 HD11 ILE A 53 9.345 10.797 0.303 1.00 0.00 H new ATOM 0 HD12 ILE A 53 10.326 9.986 1.547 1.00 0.00 H new ATOM 0 HD13 ILE A 53 10.762 9.831 -0.171 1.00 0.00 H new ATOM 318 N LEU A 54 9.396 4.821 2.888 1.00 0.00 N ATOM 319 CA LEU A 54 9.997 3.669 3.572 1.00 0.00 C ATOM 320 C LEU A 54 9.023 2.472 3.661 1.00 0.00 C ATOM 321 O LEU A 54 9.242 1.546 4.444 1.00 0.00 O ATOM 322 CB LEU A 54 10.443 4.043 4.997 1.00 0.00 C ATOM 323 CG LEU A 54 11.588 5.057 5.139 1.00 0.00 C ATOM 324 CD1 LEU A 54 11.098 6.497 5.032 1.00 0.00 C ATOM 325 CD2 LEU A 54 12.305 4.845 6.458 1.00 0.00 C ATOM 0 H LEU A 54 8.949 5.489 3.516 1.00 0.00 H new ATOM 0 HA LEU A 54 10.861 3.377 2.975 1.00 0.00 H new ATOM 0 HB2 LEU A 54 9.577 4.438 5.528 1.00 0.00 H new ATOM 0 HB3 LEU A 54 10.740 3.127 5.508 1.00 0.00 H new ATOM 0 HG LEU A 54 12.280 4.889 4.314 1.00 0.00 H new ATOM 0 HD11 LEU A 54 11.943 7.178 5.138 1.00 0.00 H new ATOM 0 HD12 LEU A 54 10.629 6.650 4.060 1.00 0.00 H new ATOM 0 HD13 LEU A 54 10.372 6.694 5.821 1.00 0.00 H new ATOM 0 HD21 LEU A 54 13.116 5.568 6.552 1.00 0.00 H new ATOM 0 HD22 LEU A 54 11.602 4.980 7.280 1.00 0.00 H new ATOM 0 HD23 LEU A 54 12.714 3.835 6.492 1.00 0.00 H new ATOM 337 N GLY A 55 7.956 2.495 2.861 1.00 0.00 N ATOM 338 CA GLY A 55 6.971 1.430 2.876 1.00 0.00 C ATOM 339 C GLY A 55 5.624 1.928 3.338 1.00 0.00 C ATOM 340 O GLY A 55 5.488 2.420 4.460 1.00 0.00 O ATOM 0 H GLY A 55 7.758 3.243 2.197 1.00 0.00 H new ATOM 0 HA2 GLY A 55 6.879 1.004 1.877 1.00 0.00 H new ATOM 0 HA3 GLY A 55 7.309 0.630 3.534 1.00 0.00 H new ATOM 344 N MET A 56 4.635 1.822 2.460 1.00 0.00 N ATOM 345 CA MET A 56 3.289 2.316 2.736 1.00 0.00 C ATOM 346 C MET A 56 2.511 1.335 3.612 1.00 0.00 C ATOM 347 O MET A 56 2.715 0.116 3.538 1.00 0.00 O ATOM 348 CB MET A 56 2.513 2.553 1.435 1.00 0.00 C ATOM 349 CG MET A 56 2.913 3.787 0.632 1.00 0.00 C ATOM 350 SD MET A 56 4.527 3.676 -0.175 1.00 0.00 S ATOM 351 CE MET A 56 4.289 2.367 -1.367 1.00 0.00 C ATOM 0 H MET A 56 4.741 1.394 1.540 1.00 0.00 H new ATOM 0 HA MET A 56 3.396 3.262 3.268 1.00 0.00 H new ATOM 0 HB2 MET A 56 2.633 1.676 0.799 1.00 0.00 H new ATOM 0 HB3 MET A 56 1.453 2.629 1.677 1.00 0.00 H new ATOM 0 HG2 MET A 56 2.154 3.970 -0.129 1.00 0.00 H new ATOM 0 HG3 MET A 56 2.913 4.651 1.296 1.00 0.00 H new ATOM 0 HE1 MET A 56 5.255 2.063 -1.771 1.00 0.00 H new ATOM 0 HE2 MET A 56 3.814 1.515 -0.881 1.00 0.00 H new ATOM 0 HE3 MET A 56 3.653 2.724 -2.177 1.00 0.00 H new ATOM 361 N LYS A 57 1.613 1.874 4.438 1.00 0.00 N ATOM 362 CA LYS A 57 0.836 1.060 5.367 1.00 0.00 C ATOM 363 C LYS A 57 -0.374 0.425 4.688 1.00 0.00 C ATOM 364 O LYS A 57 -1.326 1.100 4.306 1.00 0.00 O ATOM 365 CB LYS A 57 0.354 1.879 6.576 1.00 0.00 C ATOM 366 CG LYS A 57 -0.439 1.042 7.586 1.00 0.00 C ATOM 367 CD LYS A 57 -1.253 1.892 8.548 1.00 0.00 C ATOM 368 CE LYS A 57 -0.391 2.555 9.617 1.00 0.00 C ATOM 369 NZ LYS A 57 0.310 1.557 10.471 1.00 0.00 N ATOM 0 H LYS A 57 1.407 2.872 4.481 1.00 0.00 H new ATOM 0 HA LYS A 57 1.506 0.273 5.712 1.00 0.00 H new ATOM 0 HB2 LYS A 57 1.216 2.321 7.076 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -0.269 2.702 6.226 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -1.107 0.370 7.048 1.00 0.00 H new ATOM 0 HG3 LYS A 57 0.251 0.418 8.154 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -1.785 2.660 7.987 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -2.007 1.269 9.029 1.00 0.00 H new ATOM 0 HE2 LYS A 57 0.344 3.202 9.139 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -1.017 3.191 10.243 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 0.448 1.951 11.423 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -0.263 0.691 10.534 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 1.235 1.331 10.053 1.00 0.00 H new ATOM 383 N CYS A 58 -0.327 -0.884 4.540 1.00 0.00 N ATOM 384 CA CYS A 58 -1.517 -1.646 4.228 1.00 0.00 C ATOM 385 C CYS A 58 -2.278 -1.898 5.508 1.00 0.00 C ATOM 386 O CYS A 58 -1.774 -2.545 6.396 1.00 0.00 O ATOM 387 CB CYS A 58 -1.138 -2.949 3.547 1.00 0.00 C ATOM 388 SG CYS A 58 -2.392 -4.272 3.555 1.00 0.00 S ATOM 0 H CYS A 58 0.523 -1.441 4.631 1.00 0.00 H new ATOM 0 HA CYS A 58 -2.153 -1.088 3.540 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -0.882 -2.729 2.511 1.00 0.00 H new ATOM 0 HB3 CYS A 58 -0.236 -3.332 4.024 1.00 0.00 H new ATOM 0 HG CYS A 58 -1.919 -5.315 4.171 1.00 0.00 H new ATOM 393 N LYS A 59 -3.497 -1.392 5.585 1.00 0.00 N ATOM 394 CA LYS A 59 -4.280 -1.420 6.820 1.00 0.00 C ATOM 395 C LYS A 59 -4.994 -2.766 7.008 1.00 0.00 C ATOM 396 O LYS A 59 -5.601 -3.013 8.048 1.00 0.00 O ATOM 397 CB LYS A 59 -5.296 -0.272 6.814 1.00 0.00 C ATOM 398 CG LYS A 59 -4.662 1.092 6.560 1.00 0.00 C ATOM 399 CD LYS A 59 -5.686 2.218 6.549 1.00 0.00 C ATOM 400 CE LYS A 59 -6.267 2.478 7.930 1.00 0.00 C ATOM 401 NZ LYS A 59 -7.218 3.620 7.924 1.00 0.00 N ATOM 0 H LYS A 59 -3.975 -0.951 4.799 1.00 0.00 H new ATOM 0 HA LYS A 59 -3.595 -1.294 7.659 1.00 0.00 H new ATOM 0 HB2 LYS A 59 -6.047 -0.464 6.048 1.00 0.00 H new ATOM 0 HB3 LYS A 59 -5.816 -0.251 7.772 1.00 0.00 H new ATOM 0 HG2 LYS A 59 -3.916 1.291 7.329 1.00 0.00 H new ATOM 0 HG3 LYS A 59 -4.137 1.073 5.605 1.00 0.00 H new ATOM 0 HD2 LYS A 59 -5.218 3.129 6.176 1.00 0.00 H new ATOM 0 HD3 LYS A 59 -6.492 1.968 5.859 1.00 0.00 H new ATOM 0 HE2 LYS A 59 -6.777 1.582 8.284 1.00 0.00 H new ATOM 0 HE3 LYS A 59 -5.458 2.682 8.632 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 -7.592 3.765 8.883 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 -6.725 4.481 7.611 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 -8.003 3.414 7.274 1.00 0.00 H new ATOM 415 N ILE A 60 -4.895 -3.638 6.001 1.00 0.00 N ATOM 416 CA ILE A 60 -5.529 -4.956 6.030 1.00 0.00 C ATOM 417 C ILE A 60 -4.686 -5.951 6.852 1.00 0.00 C ATOM 418 O ILE A 60 -5.234 -6.813 7.540 1.00 0.00 O ATOM 419 CB ILE A 60 -5.759 -5.490 4.578 1.00 0.00 C ATOM 420 CG1 ILE A 60 -6.474 -4.423 3.729 1.00 0.00 C ATOM 421 CG2 ILE A 60 -6.582 -6.781 4.585 1.00 0.00 C ATOM 422 CD1 ILE A 60 -6.556 -4.743 2.247 1.00 0.00 C ATOM 0 H ILE A 60 -4.374 -3.449 5.145 1.00 0.00 H new ATOM 0 HA ILE A 60 -6.501 -4.856 6.514 1.00 0.00 H new ATOM 0 HB ILE A 60 -4.784 -5.708 4.143 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -7.485 -4.289 4.114 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -5.956 -3.472 3.854 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -6.725 -7.127 3.561 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -6.055 -7.545 5.156 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -7.553 -6.591 5.043 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -7.075 -3.937 1.729 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -5.550 -4.847 1.841 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -7.102 -5.676 2.106 1.00 0.00 H new ATOM 434 N CYS A 61 -3.357 -5.798 6.818 1.00 0.00 N ATOM 435 CA CYS A 61 -2.476 -6.739 7.519 1.00 0.00 C ATOM 436 C CYS A 61 -1.350 -6.042 8.293 1.00 0.00 C ATOM 437 O CYS A 61 -0.640 -6.698 9.057 1.00 0.00 O ATOM 438 CB CYS A 61 -1.884 -7.745 6.530 1.00 0.00 C ATOM 439 SG CYS A 61 -0.616 -7.063 5.421 1.00 0.00 S ATOM 0 H CYS A 61 -2.875 -5.047 6.323 1.00 0.00 H new ATOM 0 HA CYS A 61 -3.093 -7.258 8.253 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -1.450 -8.573 7.091 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -2.692 -8.158 5.926 1.00 0.00 H new ATOM 0 HG CYS A 61 -0.083 -8.025 4.728 1.00 0.00 H new ATOM 444 N GLU A 62 -1.196 -4.720 8.065 1.00 0.00 N ATOM 445 CA GLU A 62 -0.185 -3.850 8.727 1.00 0.00 C ATOM 446 C GLU A 62 1.250 -4.166 8.285 1.00 0.00 C ATOM 447 O GLU A 62 2.213 -3.941 9.023 1.00 0.00 O ATOM 448 CB GLU A 62 -0.326 -3.860 10.264 1.00 0.00 C ATOM 449 CG GLU A 62 -1.612 -3.209 10.771 1.00 0.00 C ATOM 450 CD GLU A 62 -1.727 -1.748 10.391 1.00 0.00 C ATOM 451 OE1 GLU A 62 -1.193 -0.898 11.131 1.00 0.00 O ATOM 452 OE2 GLU A 62 -2.350 -1.448 9.357 1.00 0.00 O ATOM 0 H GLU A 62 -1.781 -4.211 7.402 1.00 0.00 H new ATOM 0 HA GLU A 62 -0.395 -2.834 8.392 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -0.289 -4.891 10.616 1.00 0.00 H new ATOM 0 HB3 GLU A 62 0.528 -3.343 10.701 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -2.469 -3.751 10.371 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -1.655 -3.301 11.856 1.00 0.00 H new ATOM 459 N SER A 63 1.377 -4.639 7.049 1.00 0.00 N ATOM 460 CA SER A 63 2.674 -4.851 6.434 1.00 0.00 C ATOM 461 C SER A 63 3.002 -3.676 5.524 1.00 0.00 C ATOM 462 O SER A 63 2.113 -3.086 4.896 1.00 0.00 O ATOM 463 CB SER A 63 2.697 -6.162 5.635 1.00 0.00 C ATOM 464 OG SER A 63 3.974 -6.410 5.074 1.00 0.00 O ATOM 0 H SER A 63 0.587 -4.883 6.452 1.00 0.00 H new ATOM 0 HA SER A 63 3.425 -4.924 7.220 1.00 0.00 H new ATOM 0 HB2 SER A 63 2.418 -6.990 6.286 1.00 0.00 H new ATOM 0 HB3 SER A 63 1.953 -6.117 4.840 1.00 0.00 H new ATOM 0 HG SER A 63 3.954 -7.252 4.574 1.00 0.00 H new ATOM 470 N TYR A 64 4.285 -3.349 5.469 1.00 0.00 N ATOM 471 CA TYR A 64 4.780 -2.239 4.664 1.00 0.00 C ATOM 472 C TYR A 64 5.473 -2.758 3.398 1.00 0.00 C ATOM 473 O TYR A 64 6.044 -1.984 2.624 1.00 0.00 O ATOM 474 CB TYR A 64 5.720 -1.363 5.504 1.00 0.00 C ATOM 475 CG TYR A 64 5.063 -0.842 6.772 1.00 0.00 C ATOM 476 CD1 TYR A 64 4.272 0.299 6.750 1.00 0.00 C ATOM 477 CD2 TYR A 64 5.214 -1.507 7.983 1.00 0.00 C ATOM 478 CE1 TYR A 64 3.657 0.761 7.896 1.00 0.00 C ATOM 479 CE2 TYR A 64 4.604 -1.049 9.131 1.00 0.00 C ATOM 480 CZ TYR A 64 3.826 0.081 9.083 1.00 0.00 C ATOM 481 OH TYR A 64 3.216 0.539 10.228 1.00 0.00 O ATOM 0 H TYR A 64 5.014 -3.846 5.981 1.00 0.00 H new ATOM 0 HA TYR A 64 3.938 -1.624 4.346 1.00 0.00 H new ATOM 0 HB2 TYR A 64 6.606 -1.940 5.770 1.00 0.00 H new ATOM 0 HB3 TYR A 64 6.058 -0.519 4.902 1.00 0.00 H new ATOM 0 HD1 TYR A 64 4.136 0.833 5.821 1.00 0.00 H new ATOM 0 HD2 TYR A 64 5.821 -2.399 8.025 1.00 0.00 H new ATOM 0 HE1 TYR A 64 3.046 1.651 7.863 1.00 0.00 H new ATOM 0 HE2 TYR A 64 4.737 -1.577 10.064 1.00 0.00 H new ATOM 0 HH TYR A 64 3.436 -0.055 10.976 1.00 0.00 H new ATOM 491 N ASN A 65 5.386 -4.082 3.194 1.00 0.00 N ATOM 492 CA ASN A 65 5.854 -4.745 1.977 1.00 0.00 C ATOM 493 C ASN A 65 4.785 -4.592 0.887 1.00 0.00 C ATOM 494 O ASN A 65 3.903 -5.439 0.701 1.00 0.00 O ATOM 495 CB ASN A 65 6.183 -6.221 2.295 1.00 0.00 C ATOM 496 CG ASN A 65 6.602 -7.063 1.096 1.00 0.00 C ATOM 497 OD1 ASN A 65 5.701 -7.905 0.618 1.00 0.00 O flip ATOM 498 ND2 ASN A 65 7.743 -7.001 0.648 1.00 0.00 N flip ATOM 0 H ASN A 65 4.985 -4.724 3.878 1.00 0.00 H new ATOM 0 HA ASN A 65 6.770 -4.287 1.604 1.00 0.00 H new ATOM 0 HB2 ASN A 65 6.983 -6.247 3.035 1.00 0.00 H new ATOM 0 HB3 ASN A 65 5.308 -6.681 2.754 1.00 0.00 H new ATOM 0 HD21 ASN A 65 8.411 -6.338 1.043 1.00 0.00 H new ATOM 0 HD22 ASN A 65 8.024 -7.612 -0.119 1.00 0.00 H new ATOM 505 N THR A 66 4.823 -3.437 0.236 1.00 0.00 N ATOM 506 CA THR A 66 3.786 -3.032 -0.695 1.00 0.00 C ATOM 507 C THR A 66 4.382 -2.395 -1.938 1.00 0.00 C ATOM 508 O THR A 66 5.456 -1.788 -1.900 1.00 0.00 O ATOM 509 CB THR A 66 2.792 -2.018 -0.061 1.00 0.00 C ATOM 510 OG1 THR A 66 3.502 -0.915 0.522 1.00 0.00 O ATOM 511 CG2 THR A 66 1.908 -2.657 0.999 1.00 0.00 C ATOM 0 H THR A 66 5.575 -2.756 0.341 1.00 0.00 H new ATOM 0 HA THR A 66 3.249 -3.942 -0.960 1.00 0.00 H new ATOM 0 HB THR A 66 2.150 -1.665 -0.868 1.00 0.00 H new ATOM 0 HG1 THR A 66 3.136 -0.724 1.411 1.00 0.00 H new ATOM 0 HG21 THR A 66 1.233 -1.907 1.410 1.00 0.00 H new ATOM 0 HG22 THR A 66 1.326 -3.462 0.550 1.00 0.00 H new ATOM 0 HG23 THR A 66 2.531 -3.061 1.797 1.00 0.00 H new ATOM 519 N ALA A 67 3.675 -2.547 -3.031 1.00 0.00 N ATOM 520 CA ALA A 67 3.994 -1.872 -4.268 1.00 0.00 C ATOM 521 C ALA A 67 2.961 -0.781 -4.493 1.00 0.00 C ATOM 522 O ALA A 67 1.848 -0.889 -4.000 1.00 0.00 O ATOM 523 CB ALA A 67 3.990 -2.866 -5.418 1.00 0.00 C ATOM 0 H ALA A 67 2.853 -3.149 -3.089 1.00 0.00 H new ATOM 0 HA ALA A 67 4.988 -1.428 -4.215 1.00 0.00 H new ATOM 0 HB1 ALA A 67 4.231 -2.349 -6.347 1.00 0.00 H new ATOM 0 HB2 ALA A 67 4.733 -3.642 -5.231 1.00 0.00 H new ATOM 0 HB3 ALA A 67 3.003 -3.321 -5.502 1.00 0.00 H new ATOM 529 N GLN A 68 3.317 0.271 -5.207 1.00 0.00 N ATOM 530 CA GLN A 68 2.360 1.331 -5.495 1.00 0.00 C ATOM 531 C GLN A 68 1.488 0.928 -6.682 1.00 0.00 C ATOM 532 O GLN A 68 1.997 0.669 -7.772 1.00 0.00 O ATOM 533 CB GLN A 68 3.081 2.657 -5.762 1.00 0.00 C ATOM 534 CG GLN A 68 2.137 3.841 -5.938 1.00 0.00 C ATOM 535 CD GLN A 68 2.851 5.118 -6.334 1.00 0.00 C ATOM 536 OE1 GLN A 68 2.295 6.243 -5.929 1.00 0.00 O flip ATOM 537 NE2 GLN A 68 3.882 5.097 -7.006 1.00 0.00 N flip ATOM 0 H GLN A 68 4.249 0.417 -5.595 1.00 0.00 H new ATOM 0 HA GLN A 68 1.719 1.477 -4.626 1.00 0.00 H new ATOM 0 HB2 GLN A 68 3.760 2.864 -4.935 1.00 0.00 H new ATOM 0 HB3 GLN A 68 3.692 2.554 -6.658 1.00 0.00 H new ATOM 0 HG2 GLN A 68 1.395 3.596 -6.698 1.00 0.00 H new ATOM 0 HG3 GLN A 68 1.596 4.008 -5.007 1.00 0.00 H new ATOM 0 HE21 GLN A 68 4.281 4.206 -7.300 1.00 0.00 H new ATOM 0 HE22 GLN A 68 4.337 5.971 -7.269 1.00 0.00 H new ATOM 546 N ALA A 69 0.176 0.862 -6.457 1.00 0.00 N ATOM 547 CA ALA A 69 -0.749 0.400 -7.481 1.00 0.00 C ATOM 548 C ALA A 69 -1.187 1.552 -8.390 1.00 0.00 C ATOM 549 O ALA A 69 -0.760 1.624 -9.546 1.00 0.00 O ATOM 550 CB ALA A 69 -1.944 -0.298 -6.845 1.00 0.00 C ATOM 0 H ALA A 69 -0.266 1.123 -5.575 1.00 0.00 H new ATOM 0 HA ALA A 69 -0.232 -0.327 -8.108 1.00 0.00 H new ATOM 0 HB1 ALA A 69 -2.625 -0.637 -7.626 1.00 0.00 H new ATOM 0 HB2 ALA A 69 -1.599 -1.155 -6.267 1.00 0.00 H new ATOM 0 HB3 ALA A 69 -2.464 0.398 -6.187 1.00 0.00 H new