USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 352 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 50 GLN : amide:sc= -0.4 X(o=-0.4,f=-0.53) USER MOD Set 1.2: A 52 HIS : no HE2:sc= 0.00253 K(o=-0.4,f=-1.4) USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0.00801 USER MOD Single : A 41 ASN : amide:sc= -0.0174 K(o=-0.017,f=-1.5!) USER MOD Single : A 44 ASN : amide:sc= -0.0382 K(o=-0.038,f=-1.6!) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 48 THR OG1 : rot -29:sc= 0.643 USER MOD Single : A 56 MET CE :methyl -162:sc= -0.0349 (180deg=-0.361) USER MOD Single : A 57 LYS NZ :NH3+ -171:sc= 0.8 (180deg=0.739) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 SER OG : rot 180:sc= 0.24 USER MOD Single : A 64 TYR OH : rot 180:sc= 0 USER MOD Single : A 65 ASN : amide:sc= -0.104 X(o=-0.1,f=-0.56) USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 GLN : amide:sc= -0.27 X(o=-0.27,f=-0.5) USER MOD Single : A 75 SER OG : rot 180:sc= 0 USER MOD Single : A 78 GLN : amide:sc= -0.65 K(o=-0.65,f=0) USER MOD Single : A 79 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 33 -2.193 14.553 4.760 1.00 0.00 N ATOM 2 CA ASN A 33 -2.645 15.472 3.718 1.00 0.00 C ATOM 3 C ASN A 33 -2.326 14.882 2.347 1.00 0.00 C ATOM 4 O ASN A 33 -3.167 14.888 1.451 1.00 0.00 O ATOM 5 CB ASN A 33 -1.991 16.850 3.897 1.00 0.00 C ATOM 6 CG ASN A 33 -2.399 17.863 2.833 1.00 0.00 C ATOM 7 OD1 ASN A 33 -1.714 18.031 1.826 1.00 0.00 O ATOM 8 ND2 ASN A 33 -3.517 18.539 3.048 1.00 0.00 N ATOM 0 HA ASN A 33 -3.724 15.607 3.796 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -2.253 17.242 4.880 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -0.907 16.734 3.879 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -3.836 19.227 2.366 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -4.059 18.372 3.896 1.00 0.00 H new ATOM 15 N MET A 34 -1.120 14.342 2.211 1.00 0.00 N ATOM 16 CA MET A 34 -0.756 13.588 1.026 1.00 0.00 C ATOM 17 C MET A 34 -1.132 12.118 1.224 1.00 0.00 C ATOM 18 O MET A 34 -0.387 11.350 1.831 1.00 0.00 O ATOM 19 CB MET A 34 0.745 13.733 0.722 1.00 0.00 C ATOM 20 CG MET A 34 1.173 13.038 -0.560 1.00 0.00 C ATOM 21 SD MET A 34 2.926 13.227 -0.917 1.00 0.00 S ATOM 22 CE MET A 34 3.023 12.349 -2.474 1.00 0.00 C ATOM 0 H MET A 34 -0.380 14.415 2.909 1.00 0.00 H new ATOM 0 HA MET A 34 -1.303 13.984 0.171 1.00 0.00 H new ATOM 0 HB2 MET A 34 0.993 14.792 0.652 1.00 0.00 H new ATOM 0 HB3 MET A 34 1.318 13.326 1.555 1.00 0.00 H new ATOM 0 HG2 MET A 34 0.936 11.977 -0.487 1.00 0.00 H new ATOM 0 HG3 MET A 34 0.594 13.437 -1.393 1.00 0.00 H new ATOM 0 HE1 MET A 34 4.050 12.369 -2.840 1.00 0.00 H new ATOM 0 HE2 MET A 34 2.710 11.315 -2.329 1.00 0.00 H new ATOM 0 HE3 MET A 34 2.369 12.827 -3.203 1.00 0.00 H new ATOM 32 N THR A 35 -2.318 11.754 0.760 1.00 0.00 N ATOM 33 CA THR A 35 -2.764 10.374 0.800 1.00 0.00 C ATOM 34 C THR A 35 -2.601 9.713 -0.558 1.00 0.00 C ATOM 35 O THR A 35 -3.076 10.223 -1.572 1.00 0.00 O ATOM 36 CB THR A 35 -4.236 10.253 1.242 1.00 0.00 C ATOM 37 OG1 THR A 35 -5.004 11.346 0.718 1.00 0.00 O ATOM 38 CG2 THR A 35 -4.359 10.179 2.757 1.00 0.00 C ATOM 0 H THR A 35 -2.991 12.401 0.349 1.00 0.00 H new ATOM 0 HA THR A 35 -2.139 9.867 1.535 1.00 0.00 H new ATOM 0 HB THR A 35 -4.634 9.322 0.838 1.00 0.00 H new ATOM 0 HG1 THR A 35 -5.937 11.257 1.004 1.00 0.00 H new ATOM 0 HG21 THR A 35 -5.410 10.094 3.033 1.00 0.00 H new ATOM 0 HG22 THR A 35 -3.816 9.308 3.124 1.00 0.00 H new ATOM 0 HG23 THR A 35 -3.939 11.082 3.201 1.00 0.00 H new ATOM 46 N VAL A 36 -1.905 8.592 -0.569 1.00 0.00 N ATOM 47 CA VAL A 36 -1.790 7.766 -1.754 1.00 0.00 C ATOM 48 C VAL A 36 -2.465 6.421 -1.498 1.00 0.00 C ATOM 49 O VAL A 36 -2.439 5.894 -0.381 1.00 0.00 O ATOM 50 CB VAL A 36 -0.312 7.553 -2.207 1.00 0.00 C ATOM 51 CG1 VAL A 36 0.325 8.868 -2.637 1.00 0.00 C ATOM 52 CG2 VAL A 36 0.532 6.889 -1.118 1.00 0.00 C ATOM 0 H VAL A 36 -1.404 8.229 0.242 1.00 0.00 H new ATOM 0 HA VAL A 36 -2.289 8.291 -2.569 1.00 0.00 H new ATOM 0 HB VAL A 36 -0.339 6.880 -3.064 1.00 0.00 H new ATOM 0 HG11 VAL A 36 1.354 8.689 -2.947 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -0.237 9.289 -3.470 1.00 0.00 H new ATOM 0 HG13 VAL A 36 0.314 9.568 -1.801 1.00 0.00 H new ATOM 0 HG21 VAL A 36 1.553 6.760 -1.477 1.00 0.00 H new ATOM 0 HG22 VAL A 36 0.537 7.518 -0.228 1.00 0.00 H new ATOM 0 HG23 VAL A 36 0.108 5.915 -0.872 1.00 0.00 H new ATOM 62 N ASP A 37 -3.095 5.885 -2.516 1.00 0.00 N ATOM 63 CA ASP A 37 -3.720 4.586 -2.405 1.00 0.00 C ATOM 64 C ASP A 37 -2.739 3.528 -2.896 1.00 0.00 C ATOM 65 O ASP A 37 -2.235 3.622 -4.013 1.00 0.00 O ATOM 66 CB ASP A 37 -5.020 4.574 -3.206 1.00 0.00 C ATOM 67 CG ASP A 37 -5.815 3.298 -3.035 1.00 0.00 C ATOM 68 OD1 ASP A 37 -6.145 2.943 -1.887 1.00 0.00 O ATOM 69 OD2 ASP A 37 -6.142 2.675 -4.054 1.00 0.00 O ATOM 0 H ASP A 37 -3.189 6.327 -3.431 1.00 0.00 H new ATOM 0 HA ASP A 37 -3.972 4.365 -1.368 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -5.635 5.421 -2.901 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -4.789 4.712 -4.262 1.00 0.00 H new ATOM 74 N ILE A 38 -2.423 2.571 -2.029 1.00 0.00 N ATOM 75 CA ILE A 38 -1.454 1.514 -2.338 1.00 0.00 C ATOM 76 C ILE A 38 -2.128 0.144 -2.360 1.00 0.00 C ATOM 77 O ILE A 38 -3.042 -0.102 -1.601 1.00 0.00 O ATOM 78 CB ILE A 38 -0.264 1.480 -1.331 1.00 0.00 C ATOM 79 CG1 ILE A 38 -0.756 1.358 0.125 1.00 0.00 C ATOM 80 CG2 ILE A 38 0.609 2.719 -1.503 1.00 0.00 C ATOM 81 CD1 ILE A 38 0.300 0.902 1.109 1.00 0.00 C ATOM 0 H ILE A 38 -2.827 2.502 -1.095 1.00 0.00 H new ATOM 0 HA ILE A 38 -1.057 1.747 -3.326 1.00 0.00 H new ATOM 0 HB ILE A 38 0.334 0.595 -1.549 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -1.141 2.326 0.447 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -1.590 0.657 0.156 1.00 0.00 H new ATOM 0 HG21 ILE A 38 1.436 2.683 -0.794 1.00 0.00 H new ATOM 0 HG22 ILE A 38 1.003 2.748 -2.519 1.00 0.00 H new ATOM 0 HG23 ILE A 38 0.013 3.613 -1.319 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -0.134 0.844 2.107 1.00 0.00 H new ATOM 0 HD12 ILE A 38 0.670 -0.081 0.817 1.00 0.00 H new ATOM 0 HD13 ILE A 38 1.126 1.614 1.113 1.00 0.00 H new ATOM 93 N LEU A 39 -1.647 -0.740 -3.221 1.00 0.00 N ATOM 94 CA LEU A 39 -2.181 -2.096 -3.330 1.00 0.00 C ATOM 95 C LEU A 39 -1.152 -3.076 -2.804 1.00 0.00 C ATOM 96 O LEU A 39 0.028 -2.818 -2.884 1.00 0.00 O ATOM 97 CB LEU A 39 -2.514 -2.429 -4.793 1.00 0.00 C ATOM 98 CG LEU A 39 -3.981 -2.786 -5.091 1.00 0.00 C ATOM 99 CD1 LEU A 39 -4.209 -2.866 -6.592 1.00 0.00 C ATOM 100 CD2 LEU A 39 -4.374 -4.103 -4.442 1.00 0.00 C ATOM 0 H LEU A 39 -0.879 -0.542 -3.863 1.00 0.00 H new ATOM 0 HA LEU A 39 -3.097 -2.167 -2.743 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -2.237 -1.575 -5.411 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -1.888 -3.265 -5.105 1.00 0.00 H new ATOM 0 HG LEU A 39 -4.606 -1.998 -4.671 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -5.251 -3.119 -6.789 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -3.978 -1.903 -7.047 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -3.562 -3.633 -7.018 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -5.416 -4.325 -4.672 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -3.739 -4.902 -4.826 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -4.249 -4.028 -3.362 1.00 0.00 H new ATOM 112 N CYS A 40 -1.601 -4.186 -2.262 1.00 0.00 N ATOM 113 CA CYS A 40 -0.689 -5.139 -1.647 1.00 0.00 C ATOM 114 C CYS A 40 -0.289 -6.215 -2.627 1.00 0.00 C ATOM 115 O CYS A 40 -1.078 -6.614 -3.486 1.00 0.00 O ATOM 116 CB CYS A 40 -1.340 -5.789 -0.450 1.00 0.00 C ATOM 117 SG CYS A 40 -0.196 -6.317 0.854 1.00 0.00 S ATOM 0 H CYS A 40 -2.584 -4.455 -2.232 1.00 0.00 H new ATOM 0 HA CYS A 40 0.200 -4.591 -1.334 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -2.057 -5.089 -0.021 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.905 -6.657 -0.790 1.00 0.00 H new ATOM 122 N ASN A 41 0.931 -6.698 -2.475 1.00 0.00 N ATOM 123 CA ASN A 41 1.439 -7.748 -3.336 1.00 0.00 C ATOM 124 C ASN A 41 1.124 -9.135 -2.762 1.00 0.00 C ATOM 125 O ASN A 41 0.951 -10.089 -3.516 1.00 0.00 O ATOM 126 CB ASN A 41 2.952 -7.592 -3.543 1.00 0.00 C ATOM 127 CG ASN A 41 3.351 -6.358 -4.356 1.00 0.00 C ATOM 128 OD1 ASN A 41 2.687 -5.320 -4.339 1.00 0.00 O ATOM 129 ND2 ASN A 41 4.457 -6.466 -5.067 1.00 0.00 N ATOM 0 H ASN A 41 1.588 -6.379 -1.763 1.00 0.00 H new ATOM 0 HA ASN A 41 0.941 -7.657 -4.301 1.00 0.00 H new ATOM 0 HB2 ASN A 41 3.437 -7.543 -2.568 1.00 0.00 H new ATOM 0 HB3 ASN A 41 3.332 -8.482 -4.044 1.00 0.00 H new ATOM 0 HD21 ASN A 41 4.785 -5.677 -5.624 1.00 0.00 H new ATOM 0 HD22 ASN A 41 4.985 -7.339 -5.060 1.00 0.00 H new ATOM 136 N ASP A 42 1.029 -9.252 -1.432 1.00 0.00 N ATOM 137 CA ASP A 42 0.801 -10.557 -0.812 1.00 0.00 C ATOM 138 C ASP A 42 -0.680 -10.808 -0.463 1.00 0.00 C ATOM 139 O ASP A 42 -1.179 -11.905 -0.694 1.00 0.00 O ATOM 140 CB ASP A 42 1.700 -10.759 0.422 1.00 0.00 C ATOM 141 CG ASP A 42 1.397 -9.812 1.563 1.00 0.00 C ATOM 142 OD1 ASP A 42 1.821 -8.639 1.501 1.00 0.00 O ATOM 143 OD2 ASP A 42 0.702 -10.230 2.496 1.00 0.00 O ATOM 0 H ASP A 42 1.105 -8.473 -0.777 1.00 0.00 H new ATOM 0 HA ASP A 42 1.075 -11.300 -1.561 1.00 0.00 H new ATOM 0 HB2 ASP A 42 1.591 -11.784 0.775 1.00 0.00 H new ATOM 0 HB3 ASP A 42 2.741 -10.633 0.125 1.00 0.00 H new ATOM 148 N CYS A 43 -1.388 -9.809 0.085 1.00 0.00 N ATOM 149 CA CYS A 43 -2.793 -10.032 0.468 1.00 0.00 C ATOM 150 C CYS A 43 -3.761 -9.403 -0.536 1.00 0.00 C ATOM 151 O CYS A 43 -4.972 -9.582 -0.418 1.00 0.00 O ATOM 152 CB CYS A 43 -3.092 -9.587 1.919 1.00 0.00 C ATOM 153 SG CYS A 43 -3.273 -7.793 2.220 1.00 0.00 S ATOM 0 H CYS A 43 -1.030 -8.872 0.269 1.00 0.00 H new ATOM 0 HA CYS A 43 -2.955 -11.110 0.440 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -4.010 -10.078 2.241 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -2.291 -9.958 2.558 1.00 0.00 H new ATOM 158 N ASN A 44 -3.193 -8.710 -1.545 1.00 0.00 N ATOM 159 CA ASN A 44 -3.925 -8.124 -2.690 1.00 0.00 C ATOM 160 C ASN A 44 -5.061 -7.160 -2.306 1.00 0.00 C ATOM 161 O ASN A 44 -6.037 -7.009 -3.044 1.00 0.00 O ATOM 162 CB ASN A 44 -4.440 -9.235 -3.608 1.00 0.00 C ATOM 163 CG ASN A 44 -3.325 -9.931 -4.368 1.00 0.00 C ATOM 164 OD1 ASN A 44 -2.211 -10.105 -3.878 1.00 0.00 O ATOM 165 ND2 ASN A 44 -3.618 -10.303 -5.587 1.00 0.00 N ATOM 0 H ASN A 44 -2.189 -8.538 -1.588 1.00 0.00 H new ATOM 0 HA ASN A 44 -3.200 -7.505 -3.219 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -4.982 -9.970 -3.013 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -5.150 -8.813 -4.319 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -2.910 -10.755 -6.166 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -4.554 -10.141 -5.958 1.00 0.00 H new ATOM 172 N GLY A 45 -4.892 -6.466 -1.188 1.00 0.00 N ATOM 173 CA GLY A 45 -5.874 -5.495 -0.756 1.00 0.00 C ATOM 174 C GLY A 45 -5.290 -4.108 -0.724 1.00 0.00 C ATOM 175 O GLY A 45 -4.091 -3.950 -0.467 1.00 0.00 O ATOM 0 H GLY A 45 -4.086 -6.561 -0.570 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -6.731 -5.516 -1.429 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -6.241 -5.761 0.235 1.00 0.00 H new ATOM 179 N ARG A 46 -6.113 -3.106 -0.981 1.00 0.00 N ATOM 180 CA ARG A 46 -5.615 -1.748 -1.063 1.00 0.00 C ATOM 181 C ARG A 46 -5.955 -0.938 0.178 1.00 0.00 C ATOM 182 O ARG A 46 -7.006 -1.111 0.800 1.00 0.00 O ATOM 183 CB ARG A 46 -6.056 -1.036 -2.353 1.00 0.00 C ATOM 184 CG ARG A 46 -7.547 -0.871 -2.568 1.00 0.00 C ATOM 185 CD ARG A 46 -7.787 -0.086 -3.847 1.00 0.00 C ATOM 186 NE ARG A 46 -9.200 0.203 -4.103 1.00 0.00 N ATOM 187 CZ ARG A 46 -9.633 1.292 -4.754 1.00 0.00 C ATOM 188 NH1 ARG A 46 -8.785 2.247 -5.121 1.00 0.00 N ATOM 189 NH2 ARG A 46 -10.926 1.437 -5.018 1.00 0.00 N ATOM 0 H ARG A 46 -7.116 -3.206 -1.134 1.00 0.00 H new ATOM 0 HA ARG A 46 -4.528 -1.822 -1.106 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -5.599 -0.046 -2.368 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -5.650 -1.587 -3.201 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -8.027 -1.848 -2.632 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -7.993 -0.351 -1.720 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -7.237 0.853 -3.795 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -7.381 -0.647 -4.689 1.00 0.00 H new ATOM 0 HE ARG A 46 -9.895 -0.463 -3.766 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -7.792 2.156 -4.908 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -9.127 3.071 -5.616 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -11.590 0.720 -4.725 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -11.256 2.266 -5.513 1.00 0.00 H new ATOM 203 N SER A 47 -5.014 -0.080 0.537 1.00 0.00 N ATOM 204 CA SER A 47 -5.115 0.772 1.701 1.00 0.00 C ATOM 205 C SER A 47 -4.814 2.210 1.303 1.00 0.00 C ATOM 206 O SER A 47 -3.759 2.481 0.728 1.00 0.00 O ATOM 207 CB SER A 47 -4.113 0.310 2.775 1.00 0.00 C ATOM 208 OG SER A 47 -4.352 -1.036 3.165 1.00 0.00 O ATOM 0 H SER A 47 -4.146 0.043 0.016 1.00 0.00 H new ATOM 0 HA SER A 47 -6.125 0.711 2.107 1.00 0.00 H new ATOM 0 HB2 SER A 47 -3.097 0.404 2.391 1.00 0.00 H new ATOM 0 HB3 SER A 47 -4.186 0.961 3.646 1.00 0.00 H new ATOM 0 HG SER A 47 -3.699 -1.300 3.846 1.00 0.00 H new ATOM 214 N THR A 48 -5.731 3.129 1.581 1.00 0.00 N ATOM 215 CA THR A 48 -5.433 4.533 1.379 1.00 0.00 C ATOM 216 C THR A 48 -4.776 5.075 2.644 1.00 0.00 C ATOM 217 O THR A 48 -5.422 5.260 3.676 1.00 0.00 O ATOM 218 CB THR A 48 -6.691 5.361 1.032 1.00 0.00 C ATOM 219 OG1 THR A 48 -7.471 4.671 0.046 1.00 0.00 O ATOM 220 CG2 THR A 48 -6.298 6.727 0.480 1.00 0.00 C ATOM 0 H THR A 48 -6.665 2.930 1.939 1.00 0.00 H new ATOM 0 HA THR A 48 -4.759 4.622 0.527 1.00 0.00 H new ATOM 0 HB THR A 48 -7.274 5.495 1.943 1.00 0.00 H new ATOM 0 HG1 THR A 48 -6.881 4.124 -0.514 1.00 0.00 H new ATOM 0 HG21 THR A 48 -7.197 7.295 0.241 1.00 0.00 H new ATOM 0 HG22 THR A 48 -5.715 7.267 1.226 1.00 0.00 H new ATOM 0 HG23 THR A 48 -5.701 6.597 -0.423 1.00 0.00 H new ATOM 228 N VAL A 49 -3.488 5.313 2.530 1.00 0.00 N ATOM 229 CA VAL A 49 -2.642 5.760 3.628 1.00 0.00 C ATOM 230 C VAL A 49 -1.908 7.012 3.185 1.00 0.00 C ATOM 231 O VAL A 49 -2.054 7.425 2.045 1.00 0.00 O ATOM 232 CB VAL A 49 -1.608 4.674 4.066 1.00 0.00 C ATOM 233 CG1 VAL A 49 -2.290 3.514 4.774 1.00 0.00 C ATOM 234 CG2 VAL A 49 -0.802 4.154 2.876 1.00 0.00 C ATOM 0 H VAL A 49 -2.982 5.200 1.652 1.00 0.00 H new ATOM 0 HA VAL A 49 -3.278 5.959 4.490 1.00 0.00 H new ATOM 0 HB VAL A 49 -0.922 5.154 4.764 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -1.543 2.776 5.066 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -2.803 3.881 5.663 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -3.013 3.052 4.102 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -0.093 3.400 3.218 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -1.478 3.711 2.145 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -0.260 4.980 2.415 1.00 0.00 H new ATOM 244 N GLN A 50 -1.152 7.643 4.072 1.00 0.00 N ATOM 245 CA GLN A 50 -0.283 8.734 3.649 1.00 0.00 C ATOM 246 C GLN A 50 0.920 8.176 2.900 1.00 0.00 C ATOM 247 O GLN A 50 1.280 7.004 3.063 1.00 0.00 O ATOM 248 CB GLN A 50 0.206 9.575 4.833 1.00 0.00 C ATOM 249 CG GLN A 50 1.103 8.824 5.812 1.00 0.00 C ATOM 250 CD GLN A 50 1.807 9.733 6.801 1.00 0.00 C ATOM 251 OE1 GLN A 50 2.917 9.445 7.220 1.00 0.00 O ATOM 252 NE2 GLN A 50 1.162 10.813 7.202 1.00 0.00 N ATOM 0 H GLN A 50 -1.121 7.426 5.068 1.00 0.00 H new ATOM 0 HA GLN A 50 -0.869 9.381 2.996 1.00 0.00 H new ATOM 0 HB2 GLN A 50 0.750 10.438 4.450 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -0.660 9.958 5.373 1.00 0.00 H new ATOM 0 HG2 GLN A 50 0.503 8.098 6.360 1.00 0.00 H new ATOM 0 HG3 GLN A 50 1.850 8.261 5.251 1.00 0.00 H new ATOM 0 HE21 GLN A 50 0.236 11.021 6.830 1.00 0.00 H new ATOM 0 HE22 GLN A 50 1.590 11.439 7.884 1.00 0.00 H new ATOM 261 N PHE A 51 1.533 9.011 2.078 1.00 0.00 N ATOM 262 CA PHE A 51 2.761 8.628 1.425 1.00 0.00 C ATOM 263 C PHE A 51 3.904 8.744 2.420 1.00 0.00 C ATOM 264 O PHE A 51 4.267 9.837 2.855 1.00 0.00 O ATOM 265 CB PHE A 51 3.028 9.472 0.179 1.00 0.00 C ATOM 266 CG PHE A 51 4.219 8.994 -0.611 1.00 0.00 C ATOM 267 CD1 PHE A 51 4.164 7.797 -1.305 1.00 0.00 C ATOM 268 CD2 PHE A 51 5.393 9.730 -0.647 1.00 0.00 C ATOM 269 CE1 PHE A 51 5.252 7.342 -2.020 1.00 0.00 C ATOM 270 CE2 PHE A 51 6.482 9.277 -1.360 1.00 0.00 C ATOM 271 CZ PHE A 51 6.410 8.085 -2.049 1.00 0.00 C ATOM 0 H PHE A 51 1.200 9.948 1.852 1.00 0.00 H new ATOM 0 HA PHE A 51 2.674 7.595 1.088 1.00 0.00 H new ATOM 0 HB2 PHE A 51 2.145 9.456 -0.460 1.00 0.00 H new ATOM 0 HB3 PHE A 51 3.188 10.508 0.476 1.00 0.00 H new ATOM 0 HD1 PHE A 51 3.257 7.212 -1.286 1.00 0.00 H new ATOM 0 HD2 PHE A 51 5.455 10.666 -0.112 1.00 0.00 H new ATOM 0 HE1 PHE A 51 5.195 6.406 -2.555 1.00 0.00 H new ATOM 0 HE2 PHE A 51 7.393 9.857 -1.379 1.00 0.00 H new ATOM 0 HZ PHE A 51 7.263 7.734 -2.612 1.00 0.00 H new ATOM 281 N HIS A 52 4.422 7.594 2.800 1.00 0.00 N ATOM 282 CA HIS A 52 5.481 7.504 3.779 1.00 0.00 C ATOM 283 C HIS A 52 6.661 6.785 3.144 1.00 0.00 C ATOM 284 O HIS A 52 6.579 5.599 2.824 1.00 0.00 O ATOM 285 CB HIS A 52 4.964 6.770 5.030 1.00 0.00 C ATOM 286 CG HIS A 52 5.739 7.048 6.283 1.00 0.00 C ATOM 287 ND1 HIS A 52 6.451 6.083 6.960 1.00 0.00 N ATOM 288 CD2 HIS A 52 5.877 8.187 7.005 1.00 0.00 C ATOM 289 CE1 HIS A 52 6.995 6.613 8.038 1.00 0.00 C ATOM 290 NE2 HIS A 52 6.661 7.886 8.087 1.00 0.00 N ATOM 0 H HIS A 52 4.117 6.692 2.435 1.00 0.00 H new ATOM 0 HA HIS A 52 5.808 8.495 4.095 1.00 0.00 H new ATOM 0 HB2 HIS A 52 3.923 7.048 5.194 1.00 0.00 H new ATOM 0 HB3 HIS A 52 4.981 5.697 4.838 1.00 0.00 H new ATOM 0 HD1 HIS A 52 6.543 5.109 6.672 1.00 0.00 H new ATOM 0 HD2 HIS A 52 5.449 9.151 6.771 1.00 0.00 H new ATOM 0 HE1 HIS A 52 7.609 6.092 8.758 1.00 0.00 H new ATOM 299 N ILE A 53 7.737 7.537 2.943 1.00 0.00 N ATOM 300 CA ILE A 53 8.939 7.048 2.255 1.00 0.00 C ATOM 301 C ILE A 53 9.668 5.989 3.101 1.00 0.00 C ATOM 302 O ILE A 53 10.269 5.061 2.564 1.00 0.00 O ATOM 303 CB ILE A 53 9.905 8.231 1.933 1.00 0.00 C ATOM 304 CG1 ILE A 53 9.136 9.370 1.244 1.00 0.00 C ATOM 305 CG2 ILE A 53 11.063 7.773 1.044 1.00 0.00 C ATOM 306 CD1 ILE A 53 9.906 10.673 1.128 1.00 0.00 C ATOM 0 H ILE A 53 7.806 8.507 3.251 1.00 0.00 H new ATOM 0 HA ILE A 53 8.623 6.584 1.320 1.00 0.00 H new ATOM 0 HB ILE A 53 10.319 8.593 2.874 1.00 0.00 H new ATOM 0 HG12 ILE A 53 8.848 9.044 0.245 1.00 0.00 H new ATOM 0 HG13 ILE A 53 8.215 9.555 1.797 1.00 0.00 H new ATOM 0 HG21 ILE A 53 11.719 8.618 0.837 1.00 0.00 H new ATOM 0 HG22 ILE A 53 11.627 6.993 1.555 1.00 0.00 H new ATOM 0 HG23 ILE A 53 10.669 7.381 0.106 1.00 0.00 H new ATOM 0 HD11 ILE A 53 9.286 11.419 0.630 1.00 0.00 H new ATOM 0 HD12 ILE A 53 10.172 11.029 2.124 1.00 0.00 H new ATOM 0 HD13 ILE A 53 10.814 10.509 0.547 1.00 0.00 H new ATOM 318 N LEU A 54 9.558 6.108 4.431 1.00 0.00 N ATOM 319 CA LEU A 54 10.192 5.164 5.355 1.00 0.00 C ATOM 320 C LEU A 54 9.361 3.879 5.547 1.00 0.00 C ATOM 321 O LEU A 54 9.759 2.989 6.303 1.00 0.00 O ATOM 322 CB LEU A 54 10.426 5.833 6.718 1.00 0.00 C ATOM 323 CG LEU A 54 11.295 7.099 6.709 1.00 0.00 C ATOM 324 CD1 LEU A 54 11.433 7.643 8.120 1.00 0.00 C ATOM 325 CD2 LEU A 54 12.671 6.823 6.111 1.00 0.00 C ATOM 0 H LEU A 54 9.033 6.852 4.890 1.00 0.00 H new ATOM 0 HA LEU A 54 11.145 4.877 4.911 1.00 0.00 H new ATOM 0 HB2 LEU A 54 9.456 6.086 7.147 1.00 0.00 H new ATOM 0 HB3 LEU A 54 10.889 5.104 7.383 1.00 0.00 H new ATOM 0 HG LEU A 54 10.803 7.844 6.084 1.00 0.00 H new ATOM 0 HD11 LEU A 54 12.051 8.541 8.105 1.00 0.00 H new ATOM 0 HD12 LEU A 54 10.446 7.888 8.514 1.00 0.00 H new ATOM 0 HD13 LEU A 54 11.901 6.891 8.756 1.00 0.00 H new ATOM 0 HD21 LEU A 54 13.262 7.739 6.119 1.00 0.00 H new ATOM 0 HD22 LEU A 54 13.178 6.059 6.701 1.00 0.00 H new ATOM 0 HD23 LEU A 54 12.558 6.473 5.085 1.00 0.00 H new ATOM 337 N GLY A 55 8.208 3.790 4.872 1.00 0.00 N ATOM 338 CA GLY A 55 7.410 2.580 4.925 1.00 0.00 C ATOM 339 C GLY A 55 5.931 2.841 5.113 1.00 0.00 C ATOM 340 O GLY A 55 5.515 3.423 6.115 1.00 0.00 O ATOM 0 H GLY A 55 7.819 4.535 4.294 1.00 0.00 H new ATOM 0 HA2 GLY A 55 7.557 2.016 4.004 1.00 0.00 H new ATOM 0 HA3 GLY A 55 7.767 1.954 5.743 1.00 0.00 H new ATOM 344 N MET A 56 5.141 2.414 4.139 1.00 0.00 N ATOM 345 CA MET A 56 3.685 2.478 4.228 1.00 0.00 C ATOM 346 C MET A 56 3.139 1.121 4.656 1.00 0.00 C ATOM 347 O MET A 56 3.188 0.145 3.895 1.00 0.00 O ATOM 348 CB MET A 56 3.078 2.907 2.886 1.00 0.00 C ATOM 349 CG MET A 56 3.380 4.348 2.524 1.00 0.00 C ATOM 350 SD MET A 56 2.898 4.789 0.846 1.00 0.00 S ATOM 351 CE MET A 56 4.092 3.863 -0.116 1.00 0.00 C ATOM 0 H MET A 56 5.487 2.014 3.267 1.00 0.00 H new ATOM 0 HA MET A 56 3.408 3.223 4.974 1.00 0.00 H new ATOM 0 HB2 MET A 56 3.457 2.255 2.099 1.00 0.00 H new ATOM 0 HB3 MET A 56 1.998 2.768 2.923 1.00 0.00 H new ATOM 0 HG2 MET A 56 2.865 5.005 3.225 1.00 0.00 H new ATOM 0 HG3 MET A 56 4.448 4.527 2.645 1.00 0.00 H new ATOM 0 HE1 MET A 56 4.137 4.267 -1.127 1.00 0.00 H new ATOM 0 HE2 MET A 56 5.074 3.942 0.350 1.00 0.00 H new ATOM 0 HE3 MET A 56 3.793 2.816 -0.157 1.00 0.00 H new ATOM 361 N LYS A 57 2.646 1.054 5.893 1.00 0.00 N ATOM 362 CA LYS A 57 2.193 -0.203 6.472 1.00 0.00 C ATOM 363 C LYS A 57 0.801 -0.581 5.975 1.00 0.00 C ATOM 364 O LYS A 57 -0.158 0.190 6.093 1.00 0.00 O ATOM 365 CB LYS A 57 2.210 -0.149 8.013 1.00 0.00 C ATOM 366 CG LYS A 57 1.748 -1.454 8.670 1.00 0.00 C ATOM 367 CD LYS A 57 1.773 -1.404 10.191 1.00 0.00 C ATOM 368 CE LYS A 57 3.181 -1.553 10.741 1.00 0.00 C ATOM 369 NZ LYS A 57 3.176 -1.929 12.175 1.00 0.00 N ATOM 0 H LYS A 57 2.552 1.860 6.511 1.00 0.00 H new ATOM 0 HA LYS A 57 2.892 -0.973 6.145 1.00 0.00 H new ATOM 0 HB2 LYS A 57 3.220 0.082 8.350 1.00 0.00 H new ATOM 0 HB3 LYS A 57 1.568 0.666 8.348 1.00 0.00 H new ATOM 0 HG2 LYS A 57 0.735 -1.681 8.337 1.00 0.00 H new ATOM 0 HG3 LYS A 57 2.386 -2.270 8.330 1.00 0.00 H new ATOM 0 HD2 LYS A 57 1.349 -0.459 10.530 1.00 0.00 H new ATOM 0 HD3 LYS A 57 1.142 -2.198 10.590 1.00 0.00 H new ATOM 0 HE2 LYS A 57 3.716 -2.311 10.169 1.00 0.00 H new ATOM 0 HE3 LYS A 57 3.722 -0.615 10.613 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 4.144 -1.873 12.552 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 2.560 -1.278 12.703 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 2.821 -2.901 12.278 1.00 0.00 H new ATOM 383 N CYS A 58 0.723 -1.774 5.396 1.00 0.00 N ATOM 384 CA CYS A 58 -0.544 -2.411 5.091 1.00 0.00 C ATOM 385 C CYS A 58 -1.192 -2.886 6.383 1.00 0.00 C ATOM 386 O CYS A 58 -0.646 -3.738 7.085 1.00 0.00 O ATOM 387 CB CYS A 58 -0.316 -3.592 4.154 1.00 0.00 C ATOM 388 SG CYS A 58 -1.795 -4.566 3.748 1.00 0.00 S ATOM 0 H CYS A 58 1.539 -2.323 5.126 1.00 0.00 H new ATOM 0 HA CYS A 58 -1.203 -1.696 4.600 1.00 0.00 H new ATOM 0 HB2 CYS A 58 0.118 -3.219 3.226 1.00 0.00 H new ATOM 0 HB3 CYS A 58 0.421 -4.255 4.606 1.00 0.00 H new ATOM 393 N LYS A 59 -2.371 -2.345 6.670 1.00 0.00 N ATOM 394 CA LYS A 59 -3.093 -2.612 7.924 1.00 0.00 C ATOM 395 C LYS A 59 -3.799 -3.975 7.901 1.00 0.00 C ATOM 396 O LYS A 59 -4.392 -4.393 8.894 1.00 0.00 O ATOM 397 CB LYS A 59 -4.132 -1.512 8.153 1.00 0.00 C ATOM 398 CG LYS A 59 -3.559 -0.108 8.146 1.00 0.00 C ATOM 399 CD LYS A 59 -4.662 0.925 8.030 1.00 0.00 C ATOM 400 CE LYS A 59 -4.117 2.341 8.021 1.00 0.00 C ATOM 401 NZ LYS A 59 -5.177 3.327 7.690 1.00 0.00 N ATOM 0 H LYS A 59 -2.860 -1.706 6.043 1.00 0.00 H new ATOM 0 HA LYS A 59 -2.362 -2.626 8.733 1.00 0.00 H new ATOM 0 HB2 LYS A 59 -4.898 -1.584 7.381 1.00 0.00 H new ATOM 0 HB3 LYS A 59 -4.626 -1.687 9.109 1.00 0.00 H new ATOM 0 HG2 LYS A 59 -2.991 0.062 9.061 1.00 0.00 H new ATOM 0 HG3 LYS A 59 -2.864 0.001 7.314 1.00 0.00 H new ATOM 0 HD2 LYS A 59 -5.229 0.749 7.116 1.00 0.00 H new ATOM 0 HD3 LYS A 59 -5.356 0.809 8.862 1.00 0.00 H new ATOM 0 HE2 LYS A 59 -3.692 2.575 8.997 1.00 0.00 H new ATOM 0 HE3 LYS A 59 -3.308 2.417 7.295 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 -4.773 4.285 7.692 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 -5.565 3.117 6.748 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 -5.937 3.271 8.398 1.00 0.00 H new ATOM 415 N ILE A 60 -3.719 -4.655 6.758 1.00 0.00 N ATOM 416 CA ILE A 60 -4.410 -5.918 6.537 1.00 0.00 C ATOM 417 C ILE A 60 -3.515 -7.114 6.919 1.00 0.00 C ATOM 418 O ILE A 60 -4.010 -8.127 7.417 1.00 0.00 O ATOM 419 CB ILE A 60 -4.850 -6.051 5.044 1.00 0.00 C ATOM 420 CG1 ILE A 60 -5.421 -4.721 4.511 1.00 0.00 C ATOM 421 CG2 ILE A 60 -5.902 -7.146 4.897 1.00 0.00 C ATOM 422 CD1 ILE A 60 -5.390 -4.592 2.998 1.00 0.00 C ATOM 0 H ILE A 60 -3.170 -4.341 5.958 1.00 0.00 H new ATOM 0 HA ILE A 60 -5.295 -5.925 7.174 1.00 0.00 H new ATOM 0 HB ILE A 60 -3.967 -6.312 4.461 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -6.451 -4.618 4.852 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -4.857 -3.896 4.946 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -6.199 -7.227 3.851 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -5.487 -8.097 5.231 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -6.773 -6.897 5.503 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -5.809 -3.629 2.706 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -4.360 -4.661 2.648 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -5.979 -5.394 2.552 1.00 0.00 H new ATOM 434 N CYS A 61 -2.193 -6.988 6.715 1.00 0.00 N ATOM 435 CA CYS A 61 -1.289 -8.139 6.903 1.00 0.00 C ATOM 436 C CYS A 61 0.074 -7.765 7.506 1.00 0.00 C ATOM 437 O CYS A 61 0.944 -8.630 7.592 1.00 0.00 O ATOM 438 CB CYS A 61 -1.066 -8.866 5.567 1.00 0.00 C ATOM 439 SG CYS A 61 -0.105 -7.903 4.351 1.00 0.00 S ATOM 0 H CYS A 61 -1.733 -6.124 6.427 1.00 0.00 H new ATOM 0 HA CYS A 61 -1.787 -8.792 7.620 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -0.551 -9.807 5.759 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -2.035 -9.115 5.134 1.00 0.00 H new ATOM 444 N GLU A 62 0.264 -6.473 7.875 1.00 0.00 N ATOM 445 CA GLU A 62 1.509 -5.964 8.529 1.00 0.00 C ATOM 446 C GLU A 62 2.729 -5.969 7.593 1.00 0.00 C ATOM 447 O GLU A 62 3.871 -5.915 8.057 1.00 0.00 O ATOM 448 CB GLU A 62 1.858 -6.750 9.816 1.00 0.00 C ATOM 449 CG GLU A 62 0.967 -6.447 11.005 1.00 0.00 C ATOM 450 CD GLU A 62 1.088 -5.017 11.471 1.00 0.00 C ATOM 451 OE1 GLU A 62 2.130 -4.669 12.059 1.00 0.00 O ATOM 452 OE2 GLU A 62 0.155 -4.234 11.226 1.00 0.00 O ATOM 0 H GLU A 62 -0.440 -5.749 7.730 1.00 0.00 H new ATOM 0 HA GLU A 62 1.283 -4.930 8.790 1.00 0.00 H new ATOM 0 HB2 GLU A 62 1.802 -7.817 9.600 1.00 0.00 H new ATOM 0 HB3 GLU A 62 2.891 -6.533 10.089 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -0.070 -6.652 10.739 1.00 0.00 H new ATOM 0 HG3 GLU A 62 1.224 -7.116 11.826 1.00 0.00 H new ATOM 459 N SER A 63 2.494 -5.977 6.288 1.00 0.00 N ATOM 460 CA SER A 63 3.583 -6.055 5.329 1.00 0.00 C ATOM 461 C SER A 63 3.783 -4.719 4.623 1.00 0.00 C ATOM 462 O SER A 63 2.833 -3.971 4.386 1.00 0.00 O ATOM 463 CB SER A 63 3.320 -7.182 4.323 1.00 0.00 C ATOM 464 OG SER A 63 4.333 -7.263 3.339 1.00 0.00 O ATOM 0 H SER A 63 1.564 -5.931 5.872 1.00 0.00 H new ATOM 0 HA SER A 63 4.504 -6.283 5.865 1.00 0.00 H new ATOM 0 HB2 SER A 63 3.253 -8.132 4.853 1.00 0.00 H new ATOM 0 HB3 SER A 63 2.357 -7.018 3.839 1.00 0.00 H new ATOM 0 HG SER A 63 4.129 -7.994 2.719 1.00 0.00 H new ATOM 470 N TYR A 64 5.040 -4.428 4.316 1.00 0.00 N ATOM 471 CA TYR A 64 5.417 -3.229 3.575 1.00 0.00 C ATOM 472 C TYR A 64 5.620 -3.543 2.087 1.00 0.00 C ATOM 473 O TYR A 64 5.979 -2.658 1.302 1.00 0.00 O ATOM 474 CB TYR A 64 6.693 -2.611 4.164 1.00 0.00 C ATOM 475 CG TYR A 64 6.530 -2.089 5.577 1.00 0.00 C ATOM 476 CD1 TYR A 64 6.073 -0.802 5.806 1.00 0.00 C ATOM 477 CD2 TYR A 64 6.841 -2.878 6.678 1.00 0.00 C ATOM 478 CE1 TYR A 64 5.928 -0.312 7.090 1.00 0.00 C ATOM 479 CE2 TYR A 64 6.694 -2.398 7.965 1.00 0.00 C ATOM 480 CZ TYR A 64 6.239 -1.114 8.165 1.00 0.00 C ATOM 481 OH TYR A 64 6.099 -0.626 9.445 1.00 0.00 O ATOM 0 H TYR A 64 5.831 -5.018 4.574 1.00 0.00 H new ATOM 0 HA TYR A 64 4.604 -2.509 3.665 1.00 0.00 H new ATOM 0 HB2 TYR A 64 7.485 -3.360 4.153 1.00 0.00 H new ATOM 0 HB3 TYR A 64 7.019 -1.793 3.521 1.00 0.00 H new ATOM 0 HD1 TYR A 64 5.825 -0.170 4.966 1.00 0.00 H new ATOM 0 HD2 TYR A 64 7.204 -3.884 6.525 1.00 0.00 H new ATOM 0 HE1 TYR A 64 5.572 0.695 7.249 1.00 0.00 H new ATOM 0 HE2 TYR A 64 6.935 -3.026 8.810 1.00 0.00 H new ATOM 0 HH TYR A 64 6.359 -1.318 10.089 1.00 0.00 H new ATOM 491 N ASN A 65 5.374 -4.806 1.707 1.00 0.00 N ATOM 492 CA ASN A 65 5.462 -5.248 0.317 1.00 0.00 C ATOM 493 C ASN A 65 4.195 -4.827 -0.431 1.00 0.00 C ATOM 494 O ASN A 65 3.187 -5.546 -0.471 1.00 0.00 O ATOM 495 CB ASN A 65 5.674 -6.770 0.260 1.00 0.00 C ATOM 496 CG ASN A 65 5.887 -7.311 -1.144 1.00 0.00 C ATOM 497 OD1 ASN A 65 6.393 -6.618 -2.028 1.00 0.00 O ATOM 498 ND2 ASN A 65 5.516 -8.565 -1.351 1.00 0.00 N ATOM 0 H ASN A 65 5.109 -5.545 2.358 1.00 0.00 H new ATOM 0 HA ASN A 65 6.318 -4.778 -0.168 1.00 0.00 H new ATOM 0 HB2 ASN A 65 6.537 -7.030 0.873 1.00 0.00 H new ATOM 0 HB3 ASN A 65 4.809 -7.264 0.702 1.00 0.00 H new ATOM 0 HD21 ASN A 65 5.646 -8.990 -2.269 1.00 0.00 H new ATOM 0 HD22 ASN A 65 5.100 -9.106 -0.592 1.00 0.00 H new ATOM 505 N THR A 66 4.250 -3.612 -0.965 1.00 0.00 N ATOM 506 CA THR A 66 3.107 -2.974 -1.589 1.00 0.00 C ATOM 507 C THR A 66 3.529 -2.200 -2.836 1.00 0.00 C ATOM 508 O THR A 66 4.667 -1.742 -2.944 1.00 0.00 O ATOM 509 CB THR A 66 2.387 -2.003 -0.608 1.00 0.00 C ATOM 510 OG1 THR A 66 3.347 -1.227 0.124 1.00 0.00 O ATOM 511 CG2 THR A 66 1.479 -2.743 0.370 1.00 0.00 C ATOM 0 H THR A 66 5.096 -3.042 -0.975 1.00 0.00 H new ATOM 0 HA THR A 66 2.415 -3.768 -1.869 1.00 0.00 H new ATOM 0 HB THR A 66 1.764 -1.344 -1.213 1.00 0.00 H new ATOM 0 HG1 THR A 66 2.879 -0.620 0.735 1.00 0.00 H new ATOM 0 HG21 THR A 66 0.998 -2.025 1.034 1.00 0.00 H new ATOM 0 HG22 THR A 66 0.717 -3.291 -0.184 1.00 0.00 H new ATOM 0 HG23 THR A 66 2.072 -3.442 0.960 1.00 0.00 H new ATOM 519 N ALA A 67 2.598 -2.091 -3.763 1.00 0.00 N ATOM 520 CA ALA A 67 2.735 -1.288 -4.964 1.00 0.00 C ATOM 521 C ALA A 67 1.765 -0.115 -4.851 1.00 0.00 C ATOM 522 O ALA A 67 1.081 0.002 -3.844 1.00 0.00 O ATOM 523 CB ALA A 67 2.431 -2.139 -6.192 1.00 0.00 C ATOM 0 H ALA A 67 1.700 -2.571 -3.701 1.00 0.00 H new ATOM 0 HA ALA A 67 3.753 -0.912 -5.069 1.00 0.00 H new ATOM 0 HB1 ALA A 67 2.535 -1.531 -7.091 1.00 0.00 H new ATOM 0 HB2 ALA A 67 3.128 -2.976 -6.237 1.00 0.00 H new ATOM 0 HB3 ALA A 67 1.412 -2.520 -6.128 1.00 0.00 H new ATOM 529 N GLN A 68 1.706 0.762 -5.843 1.00 0.00 N ATOM 530 CA GLN A 68 0.725 1.839 -5.805 1.00 0.00 C ATOM 531 C GLN A 68 -0.519 1.448 -6.607 1.00 0.00 C ATOM 532 O GLN A 68 -0.418 1.013 -7.756 1.00 0.00 O ATOM 533 CB GLN A 68 1.312 3.160 -6.324 1.00 0.00 C ATOM 534 CG GLN A 68 0.464 4.379 -5.966 1.00 0.00 C ATOM 535 CD GLN A 68 0.985 5.682 -6.546 1.00 0.00 C ATOM 536 OE1 GLN A 68 1.590 5.712 -7.618 1.00 0.00 O ATOM 537 NE2 GLN A 68 0.754 6.773 -5.831 1.00 0.00 N ATOM 0 H GLN A 68 2.309 0.753 -6.665 1.00 0.00 H new ATOM 0 HA GLN A 68 0.441 1.996 -4.765 1.00 0.00 H new ATOM 0 HB2 GLN A 68 2.314 3.290 -5.915 1.00 0.00 H new ATOM 0 HB3 GLN A 68 1.415 3.103 -7.408 1.00 0.00 H new ATOM 0 HG2 GLN A 68 -0.555 4.217 -6.319 1.00 0.00 H new ATOM 0 HG3 GLN A 68 0.415 4.469 -4.881 1.00 0.00 H new ATOM 0 HE21 GLN A 68 0.249 6.706 -4.947 1.00 0.00 H new ATOM 0 HE22 GLN A 68 1.081 7.680 -6.164 1.00 0.00 H new ATOM 546 N ALA A 69 -1.686 1.615 -5.987 1.00 0.00 N ATOM 547 CA ALA A 69 -2.969 1.309 -6.618 1.00 0.00 C ATOM 548 C ALA A 69 -3.538 2.517 -7.364 1.00 0.00 C ATOM 549 O ALA A 69 -4.564 2.411 -8.041 1.00 0.00 O ATOM 550 CB ALA A 69 -3.966 0.829 -5.584 1.00 0.00 C ATOM 0 H ALA A 69 -1.769 1.966 -5.033 1.00 0.00 H new ATOM 0 HA ALA A 69 -2.792 0.517 -7.346 1.00 0.00 H new ATOM 0 HB1 ALA A 69 -4.916 0.606 -6.070 1.00 0.00 H new ATOM 0 HB2 ALA A 69 -3.585 -0.071 -5.101 1.00 0.00 H new ATOM 0 HB3 ALA A 69 -4.116 1.606 -4.835 1.00 0.00 H new ATOM 556 N GLY A 70 -2.855 3.658 -7.256 1.00 0.00 N ATOM 557 CA GLY A 70 -3.211 4.834 -8.029 1.00 0.00 C ATOM 558 C GLY A 70 -2.540 4.851 -9.399 1.00 0.00 C ATOM 559 O GLY A 70 -2.078 5.900 -9.848 1.00 0.00 O ATOM 0 H GLY A 70 -2.053 3.786 -6.639 1.00 0.00 H new ATOM 0 HA2 GLY A 70 -4.293 4.869 -8.156 1.00 0.00 H new ATOM 0 HA3 GLY A 70 -2.926 5.729 -7.476 1.00 0.00 H new ATOM 563 N GLY A 71 -2.494 3.676 -10.047 1.00 0.00 N ATOM 564 CA GLY A 71 -1.915 3.533 -11.370 1.00 0.00 C ATOM 565 C GLY A 71 -2.820 4.104 -12.433 1.00 0.00 C ATOM 566 O GLY A 71 -3.968 3.676 -12.575 1.00 0.00 O ATOM 0 H GLY A 71 -2.860 2.806 -9.659 1.00 0.00 H new ATOM 0 HA2 GLY A 71 -0.950 4.038 -11.403 1.00 0.00 H new ATOM 0 HA3 GLY A 71 -1.730 2.479 -11.576 1.00 0.00 H new ATOM 570 N ARG A 72 -2.293 5.069 -13.168 1.00 0.00 N ATOM 571 CA ARG A 72 -3.069 5.861 -14.117 1.00 0.00 C ATOM 572 C ARG A 72 -3.327 5.070 -15.398 1.00 0.00 C ATOM 573 O ARG A 72 -2.429 4.404 -15.919 1.00 0.00 O ATOM 574 CB ARG A 72 -2.314 7.158 -14.431 1.00 0.00 C ATOM 575 CG ARG A 72 -1.810 7.870 -13.185 1.00 0.00 C ATOM 576 CD ARG A 72 -0.863 9.007 -13.522 1.00 0.00 C ATOM 577 NE ARG A 72 0.073 9.270 -12.423 1.00 0.00 N ATOM 578 CZ ARG A 72 0.857 10.347 -12.327 1.00 0.00 C ATOM 579 NH1 ARG A 72 0.775 11.333 -13.215 1.00 0.00 N ATOM 580 NH2 ARG A 72 1.716 10.437 -11.317 1.00 0.00 N ATOM 0 H ARG A 72 -1.308 5.329 -13.125 1.00 0.00 H new ATOM 0 HA ARG A 72 -4.035 6.103 -13.673 1.00 0.00 H new ATOM 0 HB2 ARG A 72 -1.468 6.931 -15.080 1.00 0.00 H new ATOM 0 HB3 ARG A 72 -2.970 7.829 -14.985 1.00 0.00 H new ATOM 0 HG2 ARG A 72 -2.658 8.260 -12.622 1.00 0.00 H new ATOM 0 HG3 ARG A 72 -1.301 7.154 -12.539 1.00 0.00 H new ATOM 0 HD2 ARG A 72 -0.305 8.762 -14.426 1.00 0.00 H new ATOM 0 HD3 ARG A 72 -1.437 9.909 -13.736 1.00 0.00 H new ATOM 0 HE ARG A 72 0.129 8.578 -11.676 1.00 0.00 H new ATOM 0 HH11 ARG A 72 0.106 11.273 -13.983 1.00 0.00 H new ATOM 0 HH12 ARG A 72 1.381 12.149 -13.128 1.00 0.00 H new ATOM 0 HH21 ARG A 72 1.771 9.689 -10.626 1.00 0.00 H new ATOM 0 HH22 ARG A 72 2.320 11.254 -11.233 1.00 0.00 H new ATOM 594 N ARG A 73 -4.560 5.128 -15.882 1.00 0.00 N ATOM 595 CA ARG A 73 -4.935 4.433 -17.105 1.00 0.00 C ATOM 596 C ARG A 73 -4.568 5.272 -18.326 1.00 0.00 C ATOM 597 O ARG A 73 -4.999 6.420 -18.461 1.00 0.00 O ATOM 598 CB ARG A 73 -6.436 4.121 -17.119 1.00 0.00 C ATOM 599 CG ARG A 73 -6.883 3.339 -18.350 1.00 0.00 C ATOM 600 CD ARG A 73 -8.378 3.433 -18.548 1.00 0.00 C ATOM 601 NE ARG A 73 -8.805 2.929 -19.858 1.00 0.00 N ATOM 602 CZ ARG A 73 -10.080 2.714 -20.207 1.00 0.00 C ATOM 603 NH1 ARG A 73 -11.070 2.865 -19.330 1.00 0.00 N ATOM 604 NH2 ARG A 73 -10.358 2.336 -21.447 1.00 0.00 N ATOM 0 H ARG A 73 -5.319 5.651 -15.445 1.00 0.00 H new ATOM 0 HA ARG A 73 -4.386 3.492 -17.140 1.00 0.00 H new ATOM 0 HB2 ARG A 73 -6.689 3.551 -16.225 1.00 0.00 H new ATOM 0 HB3 ARG A 73 -6.994 5.056 -17.070 1.00 0.00 H new ATOM 0 HG2 ARG A 73 -6.372 3.724 -19.233 1.00 0.00 H new ATOM 0 HG3 ARG A 73 -6.593 2.294 -18.244 1.00 0.00 H new ATOM 0 HD2 ARG A 73 -8.881 2.868 -17.763 1.00 0.00 H new ATOM 0 HD3 ARG A 73 -8.690 4.472 -18.443 1.00 0.00 H new ATOM 0 HE ARG A 73 -8.082 2.729 -20.549 1.00 0.00 H new ATOM 0 HH11 ARG A 73 -10.864 3.149 -18.372 1.00 0.00 H new ATOM 0 HH12 ARG A 73 -12.035 2.696 -19.616 1.00 0.00 H new ATOM 0 HH21 ARG A 73 -9.605 2.212 -22.123 1.00 0.00 H new ATOM 0 HH22 ARG A 73 -11.325 2.169 -21.725 1.00 0.00 H new ATOM 618 N ILE A 74 -3.757 4.690 -19.196 1.00 0.00 N ATOM 619 CA ILE A 74 -3.419 5.305 -20.467 1.00 0.00 C ATOM 620 C ILE A 74 -3.957 4.445 -21.625 1.00 0.00 C ATOM 621 O ILE A 74 -3.958 3.211 -21.549 1.00 0.00 O ATOM 622 CB ILE A 74 -1.873 5.565 -20.578 1.00 0.00 C ATOM 623 CG1 ILE A 74 -1.509 6.254 -21.909 1.00 0.00 C ATOM 624 CG2 ILE A 74 -1.069 4.275 -20.391 1.00 0.00 C ATOM 625 CD1 ILE A 74 -0.082 6.771 -21.979 1.00 0.00 C ATOM 0 H ILE A 74 -3.317 3.783 -19.041 1.00 0.00 H new ATOM 0 HA ILE A 74 -3.899 6.282 -20.530 1.00 0.00 H new ATOM 0 HB ILE A 74 -1.604 6.243 -19.768 1.00 0.00 H new ATOM 0 HG12 ILE A 74 -1.667 5.548 -22.724 1.00 0.00 H new ATOM 0 HG13 ILE A 74 -2.193 7.087 -22.072 1.00 0.00 H new ATOM 0 HG21 ILE A 74 -0.005 4.494 -20.474 1.00 0.00 H new ATOM 0 HG22 ILE A 74 -1.277 3.856 -19.406 1.00 0.00 H new ATOM 0 HG23 ILE A 74 -1.352 3.555 -21.159 1.00 0.00 H new ATOM 0 HD11 ILE A 74 0.088 7.240 -22.948 1.00 0.00 H new ATOM 0 HD12 ILE A 74 0.079 7.504 -21.188 1.00 0.00 H new ATOM 0 HD13 ILE A 74 0.612 5.941 -21.851 1.00 0.00 H new ATOM 637 N SER A 75 -4.462 5.108 -22.662 1.00 0.00 N ATOM 638 CA SER A 75 -4.999 4.432 -23.832 1.00 0.00 C ATOM 639 C SER A 75 -3.894 4.165 -24.853 1.00 0.00 C ATOM 640 O SER A 75 -3.309 5.096 -25.414 1.00 0.00 O ATOM 641 CB SER A 75 -6.113 5.278 -24.458 1.00 0.00 C ATOM 642 OG SER A 75 -6.702 4.636 -25.575 1.00 0.00 O ATOM 0 H SER A 75 -4.509 6.126 -22.712 1.00 0.00 H new ATOM 0 HA SER A 75 -5.415 3.473 -23.522 1.00 0.00 H new ATOM 0 HB2 SER A 75 -6.879 5.479 -23.710 1.00 0.00 H new ATOM 0 HB3 SER A 75 -5.707 6.242 -24.766 1.00 0.00 H new ATOM 0 HG SER A 75 -7.408 5.206 -25.945 1.00 0.00 H new ATOM 648 N LEU A 76 -3.600 2.889 -25.059 1.00 0.00 N ATOM 649 CA LEU A 76 -2.662 2.458 -26.086 1.00 0.00 C ATOM 650 C LEU A 76 -3.120 1.124 -26.664 1.00 0.00 C ATOM 651 O LEU A 76 -3.552 0.231 -25.928 1.00 0.00 O ATOM 652 CB LEU A 76 -1.201 2.366 -25.564 1.00 0.00 C ATOM 653 CG LEU A 76 -0.843 1.217 -24.600 1.00 0.00 C ATOM 654 CD1 LEU A 76 0.659 1.002 -24.596 1.00 0.00 C ATOM 655 CD2 LEU A 76 -1.321 1.495 -23.177 1.00 0.00 C ATOM 0 H LEU A 76 -4.005 2.124 -24.519 1.00 0.00 H new ATOM 0 HA LEU A 76 -2.657 3.215 -26.871 1.00 0.00 H new ATOM 0 HB2 LEU A 76 -0.542 2.292 -26.429 1.00 0.00 H new ATOM 0 HB3 LEU A 76 -0.966 3.306 -25.064 1.00 0.00 H new ATOM 0 HG LEU A 76 -1.351 0.320 -24.954 1.00 0.00 H new ATOM 0 HD11 LEU A 76 0.908 0.189 -23.914 1.00 0.00 H new ATOM 0 HD12 LEU A 76 0.993 0.747 -25.602 1.00 0.00 H new ATOM 0 HD13 LEU A 76 1.156 1.915 -24.270 1.00 0.00 H new ATOM 0 HD21 LEU A 76 -1.048 0.660 -22.532 1.00 0.00 H new ATOM 0 HD22 LEU A 76 -0.853 2.407 -22.808 1.00 0.00 H new ATOM 0 HD23 LEU A 76 -2.404 1.616 -23.174 1.00 0.00 H new ATOM 667 N ASP A 77 -3.049 1.009 -27.981 1.00 0.00 N ATOM 668 CA ASP A 77 -3.483 -0.195 -28.677 1.00 0.00 C ATOM 669 C ASP A 77 -2.319 -1.167 -28.821 1.00 0.00 C ATOM 670 O ASP A 77 -1.343 -0.889 -29.522 1.00 0.00 O ATOM 671 CB ASP A 77 -4.070 0.169 -30.046 1.00 0.00 C ATOM 672 CG ASP A 77 -4.573 -1.045 -30.810 1.00 0.00 C ATOM 673 OD1 ASP A 77 -5.656 -1.560 -30.470 1.00 0.00 O ATOM 674 OD2 ASP A 77 -3.887 -1.485 -31.756 1.00 0.00 O ATOM 0 H ASP A 77 -2.692 1.741 -28.595 1.00 0.00 H new ATOM 0 HA ASP A 77 -4.262 -0.684 -28.092 1.00 0.00 H new ATOM 0 HB2 ASP A 77 -4.891 0.873 -29.909 1.00 0.00 H new ATOM 0 HB3 ASP A 77 -3.310 0.677 -30.639 1.00 0.00 H new ATOM 679 N GLN A 78 -2.427 -2.295 -28.137 1.00 0.00 N ATOM 680 CA GLN A 78 -1.372 -3.291 -28.134 1.00 0.00 C ATOM 681 C GLN A 78 -1.933 -4.678 -28.449 1.00 0.00 C ATOM 682 O GLN A 78 -2.867 -5.153 -27.798 1.00 0.00 O ATOM 683 CB GLN A 78 -0.617 -3.275 -26.787 1.00 0.00 C ATOM 684 CG GLN A 78 -1.498 -3.427 -25.547 1.00 0.00 C ATOM 685 CD GLN A 78 -0.716 -3.359 -24.257 1.00 0.00 C ATOM 686 OE1 GLN A 78 -0.231 -4.367 -23.753 1.00 0.00 O ATOM 687 NE2 GLN A 78 -0.594 -2.165 -23.715 1.00 0.00 N ATOM 0 H GLN A 78 -3.241 -2.543 -27.574 1.00 0.00 H new ATOM 0 HA GLN A 78 -0.657 -3.043 -28.919 1.00 0.00 H new ATOM 0 HB2 GLN A 78 0.119 -4.079 -26.791 1.00 0.00 H new ATOM 0 HB3 GLN A 78 -0.065 -2.338 -26.709 1.00 0.00 H new ATOM 0 HG2 GLN A 78 -2.256 -2.644 -25.548 1.00 0.00 H new ATOM 0 HG3 GLN A 78 -2.025 -4.380 -25.597 1.00 0.00 H new ATOM 0 HE21 GLN A 78 -1.014 -1.354 -24.169 1.00 0.00 H new ATOM 0 HE22 GLN A 78 -0.080 -2.052 -22.841 1.00 0.00 H new ATOM 696 N GLN A 79 -1.381 -5.307 -29.474 1.00 0.00 N ATOM 697 CA GLN A 79 -1.785 -6.652 -29.842 1.00 0.00 C ATOM 698 C GLN A 79 -0.647 -7.631 -29.551 1.00 0.00 C ATOM 699 O GLN A 79 0.318 -7.695 -30.343 1.00 0.00 O ATOM 700 CB GLN A 79 -2.209 -6.710 -31.313 1.00 0.00 C ATOM 701 CG GLN A 79 -2.973 -7.977 -31.678 1.00 0.00 C ATOM 702 CD GLN A 79 -3.418 -8.005 -33.125 1.00 0.00 C ATOM 703 OE1 GLN A 79 -2.700 -8.488 -33.996 1.00 0.00 O ATOM 704 NE2 GLN A 79 -4.609 -7.487 -33.392 1.00 0.00 N ATOM 705 OXT GLN A 79 -0.710 -8.312 -28.513 1.00 0.00 O ATOM 0 H GLN A 79 -0.652 -4.907 -30.065 1.00 0.00 H new ATOM 0 HA GLN A 79 -2.649 -6.940 -29.243 1.00 0.00 H new ATOM 0 HB2 GLN A 79 -2.831 -5.843 -31.538 1.00 0.00 H new ATOM 0 HB3 GLN A 79 -1.321 -6.637 -31.941 1.00 0.00 H new ATOM 0 HG2 GLN A 79 -2.342 -8.844 -31.481 1.00 0.00 H new ATOM 0 HG3 GLN A 79 -3.847 -8.066 -31.033 1.00 0.00 H new ATOM 0 HE21 GLN A 79 -5.175 -7.095 -32.639 1.00 0.00 H new ATOM 0 HE22 GLN A 79 -4.959 -7.480 -34.350 1.00 0.00 H new TER 714 GLN A 79 HETATM 715 ZN ZN A 80 -1.333 -6.659 2.820 1.00 0.00 ZN