USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=11 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 33 ASN : amide:sc= 0.369 K(o=0.77,f=0) USER MOD Set 1.2: A 50 GLN : amide:sc= 0.401 K(o=0.77,f=0) USER MOD Single : A 34 MET CE :methyl 162:sc= -0.0767 (180deg=-0.51) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0.00573 USER MOD Single : A 41 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 44 ASN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 47 SER OG : rot -100:sc= 0.00111 USER MOD Single : A 48 THR OG1 : rot -89:sc= 0.231 USER MOD Single : A 52 HIS : no HE2:sc= 0.357 K(o=0.36,f=-1.2) USER MOD Single : A 56 MET CE :methyl 162:sc= -0.0556 (180deg=-0.402) USER MOD Single : A 57 LYS NZ :NH3+ -109:sc= 0.299 (180deg=-0.371) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 SER OG : rot 98:sc= 0.793 USER MOD Single : A 64 TYR OH : rot 180:sc= 0 USER MOD Single : A 65 ASN : amide:sc= -0.0314 X(o=-0.031,f=-0.3) USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 GLN : amide:sc= -0.215 X(o=-0.22,f=-0.59) USER MOD Single : A 75 SER OG : rot 180:sc= 0.0115 USER MOD Single : A 78 GLN : amide:sc= -0.0989 K(o=-0.099,f=-0.93) USER MOD Single : A 79 GLN : amide:sc=-6.94e-05 K(o=-6.9e-05,f=-0.8) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 33 -1.190 15.940 5.155 1.00 0.00 N ATOM 2 CA ASN A 33 -0.843 14.536 4.973 1.00 0.00 C ATOM 3 C ASN A 33 -1.333 14.030 3.628 1.00 0.00 C ATOM 4 O ASN A 33 -2.537 13.941 3.389 1.00 0.00 O ATOM 5 CB ASN A 33 -1.426 13.670 6.098 1.00 0.00 C ATOM 6 CG ASN A 33 -0.775 13.928 7.441 1.00 0.00 C ATOM 7 OD1 ASN A 33 0.244 13.325 7.766 1.00 0.00 O ATOM 8 ND2 ASN A 33 -1.375 14.800 8.241 1.00 0.00 N ATOM 0 HA ASN A 33 0.244 14.460 5.005 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -2.497 13.859 6.177 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -1.306 12.618 5.838 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -0.991 14.991 9.166 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -2.220 15.279 7.931 1.00 0.00 H new ATOM 15 N MET A 34 -0.388 13.719 2.748 1.00 0.00 N ATOM 16 CA MET A 34 -0.704 13.138 1.451 1.00 0.00 C ATOM 17 C MET A 34 -1.017 11.652 1.604 1.00 0.00 C ATOM 18 O MET A 34 -0.166 10.869 2.037 1.00 0.00 O ATOM 19 CB MET A 34 0.462 13.338 0.472 1.00 0.00 C ATOM 20 CG MET A 34 0.192 12.800 -0.930 1.00 0.00 C ATOM 21 SD MET A 34 1.586 13.014 -2.056 1.00 0.00 S ATOM 22 CE MET A 34 2.844 12.016 -1.260 1.00 0.00 C ATOM 0 H MET A 34 0.609 13.861 2.912 1.00 0.00 H new ATOM 0 HA MET A 34 -1.582 13.644 1.049 1.00 0.00 H new ATOM 0 HB2 MET A 34 0.688 14.402 0.405 1.00 0.00 H new ATOM 0 HB3 MET A 34 1.349 12.848 0.874 1.00 0.00 H new ATOM 0 HG2 MET A 34 -0.054 11.740 -0.864 1.00 0.00 H new ATOM 0 HG3 MET A 34 -0.681 13.305 -1.344 1.00 0.00 H new ATOM 0 HE1 MET A 34 3.635 11.789 -1.975 1.00 0.00 H new ATOM 0 HE2 MET A 34 3.264 12.564 -0.417 1.00 0.00 H new ATOM 0 HE3 MET A 34 2.400 11.087 -0.904 1.00 0.00 H new ATOM 32 N THR A 35 -2.245 11.279 1.276 1.00 0.00 N ATOM 33 CA THR A 35 -2.642 9.889 1.297 1.00 0.00 C ATOM 34 C THR A 35 -2.420 9.254 -0.070 1.00 0.00 C ATOM 35 O THR A 35 -2.874 9.766 -1.093 1.00 0.00 O ATOM 36 CB THR A 35 -4.108 9.709 1.750 1.00 0.00 C ATOM 37 OG1 THR A 35 -4.962 10.659 1.093 1.00 0.00 O ATOM 38 CG2 THR A 35 -4.229 9.857 3.261 1.00 0.00 C ATOM 0 H THR A 35 -2.982 11.925 0.992 1.00 0.00 H new ATOM 0 HA THR A 35 -2.015 9.381 2.030 1.00 0.00 H new ATOM 0 HB THR A 35 -4.424 8.703 1.472 1.00 0.00 H new ATOM 0 HG1 THR A 35 -5.886 10.529 1.391 1.00 0.00 H new ATOM 0 HG21 THR A 35 -5.270 9.726 3.557 1.00 0.00 H new ATOM 0 HG22 THR A 35 -3.615 9.101 3.751 1.00 0.00 H new ATOM 0 HG23 THR A 35 -3.889 10.849 3.558 1.00 0.00 H new ATOM 46 N VAL A 36 -1.684 8.157 -0.077 1.00 0.00 N ATOM 47 CA VAL A 36 -1.358 7.436 -1.293 1.00 0.00 C ATOM 48 C VAL A 36 -1.845 5.996 -1.201 1.00 0.00 C ATOM 49 O VAL A 36 -1.883 5.404 -0.117 1.00 0.00 O ATOM 50 CB VAL A 36 0.169 7.469 -1.613 1.00 0.00 C ATOM 51 CG1 VAL A 36 0.612 8.880 -1.972 1.00 0.00 C ATOM 52 CG2 VAL A 36 1.012 6.937 -0.451 1.00 0.00 C ATOM 0 H VAL A 36 -1.293 7.739 0.767 1.00 0.00 H new ATOM 0 HA VAL A 36 -1.871 7.941 -2.112 1.00 0.00 H new ATOM 0 HB VAL A 36 0.330 6.813 -2.468 1.00 0.00 H new ATOM 0 HG11 VAL A 36 1.680 8.881 -2.192 1.00 0.00 H new ATOM 0 HG12 VAL A 36 0.061 9.223 -2.848 1.00 0.00 H new ATOM 0 HG13 VAL A 36 0.413 9.548 -1.134 1.00 0.00 H new ATOM 0 HG21 VAL A 36 2.068 6.979 -0.718 1.00 0.00 H new ATOM 0 HG22 VAL A 36 0.838 7.548 0.435 1.00 0.00 H new ATOM 0 HG23 VAL A 36 0.732 5.905 -0.241 1.00 0.00 H new ATOM 62 N ASP A 37 -2.243 5.452 -2.340 1.00 0.00 N ATOM 63 CA ASP A 37 -2.671 4.066 -2.420 1.00 0.00 C ATOM 64 C ASP A 37 -1.487 3.155 -2.663 1.00 0.00 C ATOM 65 O ASP A 37 -0.624 3.447 -3.490 1.00 0.00 O ATOM 66 CB ASP A 37 -3.713 3.862 -3.517 1.00 0.00 C ATOM 67 CG ASP A 37 -5.117 3.837 -2.964 1.00 0.00 C ATOM 68 OD1 ASP A 37 -5.527 2.797 -2.409 1.00 0.00 O ATOM 69 OD2 ASP A 37 -5.827 4.853 -3.086 1.00 0.00 O ATOM 0 H ASP A 37 -2.278 5.954 -3.227 1.00 0.00 H new ATOM 0 HA ASP A 37 -3.129 3.812 -1.464 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -3.627 4.662 -4.252 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -3.512 2.926 -4.039 1.00 0.00 H new ATOM 74 N ILE A 38 -1.443 2.072 -1.903 1.00 0.00 N ATOM 75 CA ILE A 38 -0.407 1.054 -2.027 1.00 0.00 C ATOM 76 C ILE A 38 -1.035 -0.331 -2.110 1.00 0.00 C ATOM 77 O ILE A 38 -1.783 -0.737 -1.225 1.00 0.00 O ATOM 78 CB ILE A 38 0.592 1.081 -0.846 1.00 0.00 C ATOM 79 CG1 ILE A 38 -0.148 1.267 0.485 1.00 0.00 C ATOM 80 CG2 ILE A 38 1.632 2.164 -1.052 1.00 0.00 C ATOM 81 CD1 ILE A 38 0.554 0.644 1.651 1.00 0.00 C ATOM 0 H ILE A 38 -2.130 1.872 -1.176 1.00 0.00 H new ATOM 0 HA ILE A 38 0.143 1.277 -2.941 1.00 0.00 H new ATOM 0 HB ILE A 38 1.110 0.122 -0.809 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -0.275 2.333 0.675 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -1.146 0.837 0.400 1.00 0.00 H new ATOM 0 HG21 ILE A 38 2.325 2.167 -0.211 1.00 0.00 H new ATOM 0 HG22 ILE A 38 2.181 1.971 -1.974 1.00 0.00 H new ATOM 0 HG23 ILE A 38 1.139 3.134 -1.119 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -0.026 0.815 2.558 1.00 0.00 H new ATOM 0 HD12 ILE A 38 0.658 -0.428 1.483 1.00 0.00 H new ATOM 0 HD13 ILE A 38 1.542 1.091 1.762 1.00 0.00 H new ATOM 93 N LEU A 39 -0.700 -1.066 -3.149 1.00 0.00 N ATOM 94 CA LEU A 39 -1.304 -2.358 -3.401 1.00 0.00 C ATOM 95 C LEU A 39 -0.265 -3.450 -3.157 1.00 0.00 C ATOM 96 O LEU A 39 0.779 -3.468 -3.799 1.00 0.00 O ATOM 97 CB LEU A 39 -1.843 -2.377 -4.845 1.00 0.00 C ATOM 98 CG LEU A 39 -3.043 -3.295 -5.120 1.00 0.00 C ATOM 99 CD1 LEU A 39 -3.797 -2.805 -6.344 1.00 0.00 C ATOM 100 CD2 LEU A 39 -2.609 -4.732 -5.338 1.00 0.00 C ATOM 0 H LEU A 39 -0.004 -0.787 -3.841 1.00 0.00 H new ATOM 0 HA LEU A 39 -2.140 -2.542 -2.727 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -2.123 -1.359 -5.117 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -1.030 -2.672 -5.508 1.00 0.00 H new ATOM 0 HG LEU A 39 -3.692 -3.264 -4.245 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -4.647 -3.460 -6.534 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -4.153 -1.790 -6.170 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -3.133 -2.813 -7.208 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -3.485 -5.352 -5.530 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -1.935 -4.783 -6.193 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -2.095 -5.096 -4.448 1.00 0.00 H new ATOM 112 N CYS A 40 -0.568 -4.339 -2.201 1.00 0.00 N ATOM 113 CA CYS A 40 0.361 -5.397 -1.760 1.00 0.00 C ATOM 114 C CYS A 40 0.763 -6.353 -2.860 1.00 0.00 C ATOM 115 O CYS A 40 -0.043 -6.723 -3.717 1.00 0.00 O ATOM 116 CB CYS A 40 -0.242 -6.251 -0.653 1.00 0.00 C ATOM 117 SG CYS A 40 0.127 -5.758 1.048 1.00 0.00 S ATOM 0 H CYS A 40 -1.462 -4.348 -1.710 1.00 0.00 H new ATOM 0 HA CYS A 40 1.237 -4.848 -1.415 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.325 -6.255 -0.778 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.099 -7.277 -0.791 1.00 0.00 H new ATOM 122 N ASN A 41 2.012 -6.777 -2.786 1.00 0.00 N ATOM 123 CA ASN A 41 2.514 -7.862 -3.615 1.00 0.00 C ATOM 124 C ASN A 41 2.228 -9.217 -2.939 1.00 0.00 C ATOM 125 O ASN A 41 2.389 -10.278 -3.548 1.00 0.00 O ATOM 126 CB ASN A 41 4.025 -7.701 -3.852 1.00 0.00 C ATOM 127 CG ASN A 41 4.403 -6.344 -4.428 1.00 0.00 C ATOM 128 OD1 ASN A 41 4.689 -5.406 -3.687 1.00 0.00 O ATOM 129 ND2 ASN A 41 4.424 -6.237 -5.748 1.00 0.00 N ATOM 0 H ASN A 41 2.706 -6.381 -2.152 1.00 0.00 H new ATOM 0 HA ASN A 41 2.005 -7.830 -4.578 1.00 0.00 H new ATOM 0 HB2 ASN A 41 4.551 -7.847 -2.909 1.00 0.00 H new ATOM 0 HB3 ASN A 41 4.365 -8.483 -4.531 1.00 0.00 H new ATOM 0 HD21 ASN A 41 4.684 -5.352 -6.184 1.00 0.00 H new ATOM 0 HD22 ASN A 41 4.180 -7.039 -6.329 1.00 0.00 H new ATOM 136 N ASP A 42 1.799 -9.164 -1.665 1.00 0.00 N ATOM 137 CA ASP A 42 1.509 -10.363 -0.880 1.00 0.00 C ATOM 138 C ASP A 42 -0.006 -10.659 -0.774 1.00 0.00 C ATOM 139 O ASP A 42 -0.433 -11.760 -1.120 1.00 0.00 O ATOM 140 CB ASP A 42 2.153 -10.266 0.522 1.00 0.00 C ATOM 141 CG ASP A 42 1.825 -8.977 1.259 1.00 0.00 C ATOM 142 OD1 ASP A 42 2.530 -7.980 1.047 1.00 0.00 O ATOM 143 OD2 ASP A 42 0.832 -8.950 2.019 1.00 0.00 O ATOM 0 H ASP A 42 1.646 -8.291 -1.159 1.00 0.00 H new ATOM 0 HA ASP A 42 1.952 -11.204 -1.413 1.00 0.00 H new ATOM 0 HB2 ASP A 42 1.821 -11.112 1.124 1.00 0.00 H new ATOM 0 HB3 ASP A 42 3.235 -10.351 0.421 1.00 0.00 H new ATOM 148 N CYS A 43 -0.825 -9.691 -0.306 1.00 0.00 N ATOM 149 CA CYS A 43 -2.269 -9.938 -0.096 1.00 0.00 C ATOM 150 C CYS A 43 -3.126 -9.401 -1.251 1.00 0.00 C ATOM 151 O CYS A 43 -4.346 -9.613 -1.269 1.00 0.00 O ATOM 152 CB CYS A 43 -2.760 -9.361 1.260 1.00 0.00 C ATOM 153 SG CYS A 43 -3.142 -7.555 1.310 1.00 0.00 S ATOM 0 H CYS A 43 -0.518 -8.747 -0.070 1.00 0.00 H new ATOM 0 HA CYS A 43 -2.393 -11.021 -0.070 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -3.657 -9.906 1.556 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -1.999 -9.568 2.012 1.00 0.00 H new ATOM 158 N ASN A 44 -2.466 -8.738 -2.228 1.00 0.00 N ATOM 159 CA ASN A 44 -3.111 -8.080 -3.385 1.00 0.00 C ATOM 160 C ASN A 44 -4.225 -7.096 -2.994 1.00 0.00 C ATOM 161 O ASN A 44 -5.174 -6.876 -3.750 1.00 0.00 O ATOM 162 CB ASN A 44 -3.623 -9.119 -4.380 1.00 0.00 C ATOM 163 CG ASN A 44 -2.497 -9.766 -5.163 1.00 0.00 C ATOM 164 OD1 ASN A 44 -1.389 -9.976 -4.661 1.00 0.00 O ATOM 165 ND2 ASN A 44 -2.762 -10.045 -6.411 1.00 0.00 N ATOM 0 H ASN A 44 -1.450 -8.644 -2.233 1.00 0.00 H new ATOM 0 HA ASN A 44 -2.337 -7.479 -3.862 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -4.180 -9.888 -3.845 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -4.319 -8.645 -5.072 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -2.041 -10.451 -7.007 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -3.690 -9.857 -6.790 1.00 0.00 H new ATOM 172 N GLY A 45 -4.068 -6.471 -1.836 1.00 0.00 N ATOM 173 CA GLY A 45 -5.032 -5.505 -1.370 1.00 0.00 C ATOM 174 C GLY A 45 -4.412 -4.143 -1.226 1.00 0.00 C ATOM 175 O GLY A 45 -3.291 -4.021 -0.715 1.00 0.00 O ATOM 0 H GLY A 45 -3.279 -6.621 -1.207 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -5.867 -5.455 -2.068 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -5.438 -5.826 -0.411 1.00 0.00 H new ATOM 179 N ARG A 46 -5.126 -3.129 -1.687 1.00 0.00 N ATOM 180 CA ARG A 46 -4.635 -1.766 -1.625 1.00 0.00 C ATOM 181 C ARG A 46 -5.145 -1.055 -0.374 1.00 0.00 C ATOM 182 O ARG A 46 -6.212 -1.376 0.156 1.00 0.00 O ATOM 183 CB ARG A 46 -5.005 -0.976 -2.891 1.00 0.00 C ATOM 184 CG ARG A 46 -6.495 -0.835 -3.133 1.00 0.00 C ATOM 185 CD ARG A 46 -6.794 0.218 -4.182 1.00 0.00 C ATOM 186 NE ARG A 46 -8.235 0.408 -4.355 1.00 0.00 N ATOM 187 CZ ARG A 46 -8.888 1.556 -4.137 1.00 0.00 C ATOM 188 NH1 ARG A 46 -8.245 2.640 -3.707 1.00 0.00 N ATOM 189 NH2 ARG A 46 -10.198 1.601 -4.337 1.00 0.00 N ATOM 0 H ARG A 46 -6.050 -3.227 -2.109 1.00 0.00 H new ATOM 0 HA ARG A 46 -3.547 -1.813 -1.569 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -4.565 0.019 -2.824 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -4.555 -1.466 -3.754 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -6.904 -1.793 -3.452 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -6.992 -0.571 -2.200 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -6.333 1.163 -3.893 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -6.348 -0.076 -5.132 1.00 0.00 H new ATOM 0 HE ARG A 46 -8.783 -0.395 -4.665 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -7.240 2.603 -3.539 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -8.758 3.507 -3.546 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -10.695 0.768 -4.653 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -10.709 2.469 -4.175 1.00 0.00 H new ATOM 203 N SER A 47 -4.346 -0.118 0.103 1.00 0.00 N ATOM 204 CA SER A 47 -4.685 0.689 1.257 1.00 0.00 C ATOM 205 C SER A 47 -4.346 2.142 0.972 1.00 0.00 C ATOM 206 O SER A 47 -3.229 2.442 0.549 1.00 0.00 O ATOM 207 CB SER A 47 -3.903 0.213 2.492 1.00 0.00 C ATOM 208 OG SER A 47 -4.224 -1.131 2.828 1.00 0.00 O ATOM 0 H SER A 47 -3.437 0.105 -0.304 1.00 0.00 H new ATOM 0 HA SER A 47 -5.752 0.590 1.457 1.00 0.00 H new ATOM 0 HB2 SER A 47 -2.833 0.295 2.300 1.00 0.00 H new ATOM 0 HB3 SER A 47 -4.126 0.863 3.338 1.00 0.00 H new ATOM 0 HG SER A 47 -4.866 -1.139 3.569 1.00 0.00 H new ATOM 214 N THR A 48 -5.306 3.038 1.164 1.00 0.00 N ATOM 215 CA THR A 48 -5.006 4.453 1.089 1.00 0.00 C ATOM 216 C THR A 48 -4.528 4.897 2.462 1.00 0.00 C ATOM 217 O THR A 48 -5.304 4.955 3.413 1.00 0.00 O ATOM 218 CB THR A 48 -6.219 5.309 0.673 1.00 0.00 C ATOM 219 OG1 THR A 48 -7.007 4.625 -0.314 1.00 0.00 O ATOM 220 CG2 THR A 48 -5.745 6.647 0.103 1.00 0.00 C ATOM 0 H THR A 48 -6.279 2.812 1.369 1.00 0.00 H new ATOM 0 HA THR A 48 -4.245 4.598 0.322 1.00 0.00 H new ATOM 0 HB THR A 48 -6.832 5.484 1.557 1.00 0.00 H new ATOM 0 HG1 THR A 48 -6.673 4.844 -1.209 1.00 0.00 H new ATOM 0 HG21 THR A 48 -6.609 7.245 -0.188 1.00 0.00 H new ATOM 0 HG22 THR A 48 -5.172 7.182 0.860 1.00 0.00 H new ATOM 0 HG23 THR A 48 -5.116 6.469 -0.769 1.00 0.00 H new ATOM 228 N VAL A 49 -3.241 5.175 2.554 1.00 0.00 N ATOM 229 CA VAL A 49 -2.588 5.487 3.821 1.00 0.00 C ATOM 230 C VAL A 49 -1.742 6.737 3.669 1.00 0.00 C ATOM 231 O VAL A 49 -1.549 7.215 2.563 1.00 0.00 O ATOM 232 CB VAL A 49 -1.688 4.321 4.323 1.00 0.00 C ATOM 233 CG1 VAL A 49 -2.523 3.142 4.780 1.00 0.00 C ATOM 234 CG2 VAL A 49 -0.698 3.879 3.253 1.00 0.00 C ATOM 0 H VAL A 49 -2.612 5.192 1.751 1.00 0.00 H new ATOM 0 HA VAL A 49 -3.374 5.646 4.559 1.00 0.00 H new ATOM 0 HB VAL A 49 -1.123 4.697 5.176 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -1.867 2.343 5.125 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -3.176 3.453 5.596 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -3.128 2.781 3.949 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -0.086 3.063 3.638 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -1.242 3.539 2.372 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -0.056 4.718 2.982 1.00 0.00 H new ATOM 244 N GLN A 50 -1.225 7.243 4.775 1.00 0.00 N ATOM 245 CA GLN A 50 -0.332 8.397 4.753 1.00 0.00 C ATOM 246 C GLN A 50 1.031 7.991 4.206 1.00 0.00 C ATOM 247 O GLN A 50 1.471 6.851 4.392 1.00 0.00 O ATOM 248 CB GLN A 50 -0.178 8.964 6.159 1.00 0.00 C ATOM 249 CG GLN A 50 -1.431 9.639 6.685 1.00 0.00 C ATOM 250 CD GLN A 50 -1.456 9.691 8.194 1.00 0.00 C ATOM 251 OE1 GLN A 50 -2.009 8.810 8.845 1.00 0.00 O ATOM 252 NE2 GLN A 50 -0.817 10.695 8.759 1.00 0.00 N ATOM 0 H GLN A 50 -1.408 6.872 5.708 1.00 0.00 H new ATOM 0 HA GLN A 50 -0.761 9.163 4.106 1.00 0.00 H new ATOM 0 HB2 GLN A 50 0.102 8.158 6.838 1.00 0.00 H new ATOM 0 HB3 GLN A 50 0.641 9.683 6.163 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -1.491 10.652 6.287 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -2.309 9.102 6.326 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -0.371 11.406 8.180 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -0.768 10.761 9.776 1.00 0.00 H new ATOM 261 N PHE A 51 1.672 8.926 3.510 1.00 0.00 N ATOM 262 CA PHE A 51 2.958 8.670 2.877 1.00 0.00 C ATOM 263 C PHE A 51 4.054 8.558 3.926 1.00 0.00 C ATOM 264 O PHE A 51 4.432 9.540 4.566 1.00 0.00 O ATOM 265 CB PHE A 51 3.298 9.761 1.851 1.00 0.00 C ATOM 266 CG PHE A 51 4.559 9.489 1.064 1.00 0.00 C ATOM 267 CD1 PHE A 51 4.589 8.491 0.108 1.00 0.00 C ATOM 268 CD2 PHE A 51 5.713 10.227 1.290 1.00 0.00 C ATOM 269 CE1 PHE A 51 5.737 8.232 -0.613 1.00 0.00 C ATOM 270 CE2 PHE A 51 6.865 9.972 0.571 1.00 0.00 C ATOM 271 CZ PHE A 51 6.877 8.974 -0.380 1.00 0.00 C ATOM 0 H PHE A 51 1.318 9.872 3.371 1.00 0.00 H new ATOM 0 HA PHE A 51 2.890 7.721 2.344 1.00 0.00 H new ATOM 0 HB2 PHE A 51 2.464 9.866 1.157 1.00 0.00 H new ATOM 0 HB3 PHE A 51 3.403 10.714 2.370 1.00 0.00 H new ATOM 0 HD1 PHE A 51 3.701 7.905 -0.077 1.00 0.00 H new ATOM 0 HD2 PHE A 51 5.710 11.008 2.035 1.00 0.00 H new ATOM 0 HE1 PHE A 51 5.743 7.450 -1.358 1.00 0.00 H new ATOM 0 HE2 PHE A 51 7.756 10.554 0.754 1.00 0.00 H new ATOM 0 HZ PHE A 51 7.777 8.773 -0.942 1.00 0.00 H new ATOM 281 N HIS A 52 4.526 7.337 4.099 1.00 0.00 N ATOM 282 CA HIS A 52 5.564 7.029 5.051 1.00 0.00 C ATOM 283 C HIS A 52 6.828 6.667 4.287 1.00 0.00 C ATOM 284 O HIS A 52 6.847 5.686 3.551 1.00 0.00 O ATOM 285 CB HIS A 52 5.094 5.886 5.969 1.00 0.00 C ATOM 286 CG HIS A 52 5.951 5.668 7.179 1.00 0.00 C ATOM 287 ND1 HIS A 52 6.739 4.560 7.348 1.00 0.00 N ATOM 288 CD2 HIS A 52 6.115 6.419 8.293 1.00 0.00 C ATOM 289 CE1 HIS A 52 7.366 4.637 8.507 1.00 0.00 C ATOM 290 NE2 HIS A 52 7.007 5.755 9.103 1.00 0.00 N ATOM 0 H HIS A 52 4.193 6.528 3.575 1.00 0.00 H new ATOM 0 HA HIS A 52 5.781 7.888 5.686 1.00 0.00 H new ATOM 0 HB2 HIS A 52 4.075 6.094 6.294 1.00 0.00 H new ATOM 0 HB3 HIS A 52 5.062 4.962 5.391 1.00 0.00 H new ATOM 0 HD1 HIS A 52 6.828 3.794 6.681 1.00 0.00 H new ATOM 0 HD2 HIS A 52 5.635 7.363 8.506 1.00 0.00 H new ATOM 0 HE1 HIS A 52 8.057 3.906 8.900 1.00 0.00 H new ATOM 299 N ILE A 53 7.868 7.476 4.465 1.00 0.00 N ATOM 300 CA ILE A 53 9.124 7.359 3.705 1.00 0.00 C ATOM 301 C ILE A 53 9.803 5.998 3.951 1.00 0.00 C ATOM 302 O ILE A 53 10.336 5.387 3.023 1.00 0.00 O ATOM 303 CB ILE A 53 10.093 8.556 4.027 1.00 0.00 C ATOM 304 CG1 ILE A 53 9.586 9.869 3.397 1.00 0.00 C ATOM 305 CG2 ILE A 53 11.536 8.310 3.567 1.00 0.00 C ATOM 306 CD1 ILE A 53 8.494 10.585 4.175 1.00 0.00 C ATOM 0 H ILE A 53 7.871 8.238 5.143 1.00 0.00 H new ATOM 0 HA ILE A 53 8.879 7.411 2.644 1.00 0.00 H new ATOM 0 HB ILE A 53 10.098 8.639 5.114 1.00 0.00 H new ATOM 0 HG12 ILE A 53 10.431 10.547 3.282 1.00 0.00 H new ATOM 0 HG13 ILE A 53 9.213 9.652 2.396 1.00 0.00 H new ATOM 0 HG21 ILE A 53 12.151 9.174 3.820 1.00 0.00 H new ATOM 0 HG22 ILE A 53 11.931 7.425 4.066 1.00 0.00 H new ATOM 0 HG23 ILE A 53 11.553 8.156 2.488 1.00 0.00 H new ATOM 0 HD11 ILE A 53 8.209 11.495 3.648 1.00 0.00 H new ATOM 0 HD12 ILE A 53 7.626 9.932 4.268 1.00 0.00 H new ATOM 0 HD13 ILE A 53 8.863 10.842 5.168 1.00 0.00 H new ATOM 318 N LEU A 54 9.705 5.496 5.184 1.00 0.00 N ATOM 319 CA LEU A 54 10.252 4.184 5.539 1.00 0.00 C ATOM 320 C LEU A 54 9.212 3.059 5.334 1.00 0.00 C ATOM 321 O LEU A 54 9.133 2.115 6.124 1.00 0.00 O ATOM 322 CB LEU A 54 10.775 4.192 6.995 1.00 0.00 C ATOM 323 CG LEU A 54 12.203 4.741 7.227 1.00 0.00 C ATOM 324 CD1 LEU A 54 13.212 4.038 6.332 1.00 0.00 C ATOM 325 CD2 LEU A 54 12.287 6.250 7.030 1.00 0.00 C ATOM 0 H LEU A 54 9.250 5.981 5.957 1.00 0.00 H new ATOM 0 HA LEU A 54 11.088 3.980 4.870 1.00 0.00 H new ATOM 0 HB2 LEU A 54 10.084 4.780 7.600 1.00 0.00 H new ATOM 0 HB3 LEU A 54 10.740 3.170 7.373 1.00 0.00 H new ATOM 0 HG LEU A 54 12.448 4.533 8.269 1.00 0.00 H new ATOM 0 HD11 LEU A 54 14.207 4.444 6.516 1.00 0.00 H new ATOM 0 HD12 LEU A 54 13.210 2.970 6.550 1.00 0.00 H new ATOM 0 HD13 LEU A 54 12.944 4.196 5.287 1.00 0.00 H new ATOM 0 HD21 LEU A 54 13.310 6.583 7.205 1.00 0.00 H new ATOM 0 HD22 LEU A 54 11.993 6.501 6.011 1.00 0.00 H new ATOM 0 HD23 LEU A 54 11.618 6.747 7.733 1.00 0.00 H new ATOM 337 N GLY A 55 8.417 3.174 4.264 1.00 0.00 N ATOM 338 CA GLY A 55 7.496 2.119 3.877 1.00 0.00 C ATOM 339 C GLY A 55 6.077 2.367 4.338 1.00 0.00 C ATOM 340 O GLY A 55 5.811 2.400 5.537 1.00 0.00 O ATOM 0 H GLY A 55 8.399 3.992 3.655 1.00 0.00 H new ATOM 0 HA2 GLY A 55 7.506 2.017 2.792 1.00 0.00 H new ATOM 0 HA3 GLY A 55 7.845 1.172 4.289 1.00 0.00 H new ATOM 344 N MET A 56 5.166 2.566 3.382 1.00 0.00 N ATOM 345 CA MET A 56 3.737 2.688 3.679 1.00 0.00 C ATOM 346 C MET A 56 3.167 1.328 4.090 1.00 0.00 C ATOM 347 O MET A 56 3.426 0.313 3.435 1.00 0.00 O ATOM 348 CB MET A 56 2.943 3.226 2.474 1.00 0.00 C ATOM 349 CG MET A 56 3.109 4.712 2.185 1.00 0.00 C ATOM 350 SD MET A 56 4.666 5.138 1.375 1.00 0.00 S ATOM 351 CE MET A 56 4.458 4.397 -0.242 1.00 0.00 C ATOM 0 H MET A 56 5.395 2.646 2.391 1.00 0.00 H new ATOM 0 HA MET A 56 3.637 3.400 4.499 1.00 0.00 H new ATOM 0 HB2 MET A 56 3.240 2.667 1.587 1.00 0.00 H new ATOM 0 HB3 MET A 56 1.885 3.023 2.639 1.00 0.00 H new ATOM 0 HG2 MET A 56 2.283 5.043 1.556 1.00 0.00 H new ATOM 0 HG3 MET A 56 3.037 5.263 3.122 1.00 0.00 H new ATOM 0 HE1 MET A 56 5.172 4.837 -0.938 1.00 0.00 H new ATOM 0 HE2 MET A 56 4.632 3.323 -0.175 1.00 0.00 H new ATOM 0 HE3 MET A 56 3.444 4.579 -0.598 1.00 0.00 H new ATOM 361 N LYS A 57 2.392 1.312 5.170 1.00 0.00 N ATOM 362 CA LYS A 57 1.853 0.066 5.710 1.00 0.00 C ATOM 363 C LYS A 57 0.393 -0.148 5.292 1.00 0.00 C ATOM 364 O LYS A 57 -0.468 0.693 5.534 1.00 0.00 O ATOM 365 CB LYS A 57 1.990 0.064 7.243 1.00 0.00 C ATOM 366 CG LYS A 57 1.433 -1.188 7.927 1.00 0.00 C ATOM 367 CD LYS A 57 1.633 -1.164 9.441 1.00 0.00 C ATOM 368 CE LYS A 57 0.879 -0.026 10.132 1.00 0.00 C ATOM 369 NZ LYS A 57 -0.593 -0.129 9.946 1.00 0.00 N ATOM 0 H LYS A 57 2.122 2.147 5.689 1.00 0.00 H new ATOM 0 HA LYS A 57 2.428 -0.763 5.298 1.00 0.00 H new ATOM 0 HB2 LYS A 57 3.044 0.166 7.501 1.00 0.00 H new ATOM 0 HB3 LYS A 57 1.478 0.939 7.642 1.00 0.00 H new ATOM 0 HG2 LYS A 57 0.369 -1.277 7.705 1.00 0.00 H new ATOM 0 HG3 LYS A 57 1.920 -2.071 7.513 1.00 0.00 H new ATOM 0 HD2 LYS A 57 1.304 -2.115 9.859 1.00 0.00 H new ATOM 0 HD3 LYS A 57 2.697 -1.071 9.659 1.00 0.00 H new ATOM 0 HE2 LYS A 57 1.110 -0.035 11.197 1.00 0.00 H new ATOM 0 HE3 LYS A 57 1.227 0.929 9.738 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -0.915 0.622 9.303 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -0.827 -1.057 9.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -1.067 -0.024 10.866 1.00 0.00 H new ATOM 383 N CYS A 58 0.153 -1.283 4.640 1.00 0.00 N ATOM 384 CA CYS A 58 -1.195 -1.764 4.311 1.00 0.00 C ATOM 385 C CYS A 58 -1.915 -2.179 5.584 1.00 0.00 C ATOM 386 O CYS A 58 -1.397 -2.968 6.345 1.00 0.00 O ATOM 387 CB CYS A 58 -1.053 -2.938 3.335 1.00 0.00 C ATOM 388 SG CYS A 58 -2.422 -4.140 3.202 1.00 0.00 S ATOM 0 H CYS A 58 0.895 -1.905 4.320 1.00 0.00 H new ATOM 0 HA CYS A 58 -1.788 -0.979 3.842 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -0.880 -2.523 2.342 1.00 0.00 H new ATOM 0 HB3 CYS A 58 -0.154 -3.490 3.611 1.00 0.00 H new ATOM 393 N LYS A 59 -3.114 -1.651 5.801 1.00 0.00 N ATOM 394 CA LYS A 59 -3.825 -1.858 7.066 1.00 0.00 C ATOM 395 C LYS A 59 -4.715 -3.102 7.043 1.00 0.00 C ATOM 396 O LYS A 59 -5.392 -3.406 8.026 1.00 0.00 O ATOM 397 CB LYS A 59 -4.658 -0.627 7.417 1.00 0.00 C ATOM 398 CG LYS A 59 -3.825 0.628 7.622 1.00 0.00 C ATOM 399 CD LYS A 59 -4.686 1.836 7.963 1.00 0.00 C ATOM 400 CE LYS A 59 -5.592 2.238 6.807 1.00 0.00 C ATOM 401 NZ LYS A 59 -6.519 3.334 7.186 1.00 0.00 N ATOM 0 H LYS A 59 -3.616 -1.078 5.123 1.00 0.00 H new ATOM 0 HA LYS A 59 -3.066 -2.016 7.832 1.00 0.00 H new ATOM 0 HB2 LYS A 59 -5.381 -0.448 6.621 1.00 0.00 H new ATOM 0 HB3 LYS A 59 -5.226 -0.829 8.325 1.00 0.00 H new ATOM 0 HG2 LYS A 59 -3.105 0.458 8.423 1.00 0.00 H new ATOM 0 HG3 LYS A 59 -3.253 0.835 6.718 1.00 0.00 H new ATOM 0 HD2 LYS A 59 -5.295 1.611 8.839 1.00 0.00 H new ATOM 0 HD3 LYS A 59 -4.043 2.675 8.228 1.00 0.00 H new ATOM 0 HE2 LYS A 59 -4.982 2.555 5.961 1.00 0.00 H new ATOM 0 HE3 LYS A 59 -6.168 1.373 6.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 -7.119 3.579 6.372 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 -7.119 3.024 7.977 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 -5.970 4.169 7.475 1.00 0.00 H new ATOM 415 N ILE A 60 -4.711 -3.821 5.922 1.00 0.00 N ATOM 416 CA ILE A 60 -5.494 -5.048 5.796 1.00 0.00 C ATOM 417 C ILE A 60 -4.712 -6.240 6.374 1.00 0.00 C ATOM 418 O ILE A 60 -5.291 -7.131 7.003 1.00 0.00 O ATOM 419 CB ILE A 60 -5.877 -5.357 4.318 1.00 0.00 C ATOM 420 CG1 ILE A 60 -6.255 -4.071 3.562 1.00 0.00 C ATOM 421 CG2 ILE A 60 -7.046 -6.346 4.288 1.00 0.00 C ATOM 422 CD1 ILE A 60 -6.455 -4.261 2.073 1.00 0.00 C ATOM 0 H ILE A 60 -4.175 -3.575 5.090 1.00 0.00 H new ATOM 0 HA ILE A 60 -6.415 -4.894 6.358 1.00 0.00 H new ATOM 0 HB ILE A 60 -5.012 -5.797 3.822 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -7.172 -3.667 3.991 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -5.474 -3.327 3.720 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -7.314 -6.562 3.254 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -6.754 -7.270 4.788 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -7.904 -5.911 4.801 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -6.719 -3.307 1.617 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -5.533 -4.634 1.627 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -7.257 -4.979 1.902 1.00 0.00 H new ATOM 434 N CYS A 61 -3.390 -6.234 6.190 1.00 0.00 N ATOM 435 CA CYS A 61 -2.559 -7.369 6.614 1.00 0.00 C ATOM 436 C CYS A 61 -1.328 -6.922 7.415 1.00 0.00 C ATOM 437 O CYS A 61 -0.610 -7.769 7.949 1.00 0.00 O ATOM 438 CB CYS A 61 -2.125 -8.195 5.400 1.00 0.00 C ATOM 439 SG CYS A 61 -0.851 -7.406 4.366 1.00 0.00 S ATOM 0 H CYS A 61 -2.875 -5.468 5.756 1.00 0.00 H new ATOM 0 HA CYS A 61 -3.170 -7.986 7.273 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -1.749 -9.157 5.747 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -3.000 -8.399 4.783 1.00 0.00 H new ATOM 444 N GLU A 62 -1.094 -5.591 7.467 1.00 0.00 N ATOM 445 CA GLU A 62 -0.003 -4.954 8.252 1.00 0.00 C ATOM 446 C GLU A 62 1.381 -5.222 7.654 1.00 0.00 C ATOM 447 O GLU A 62 2.381 -5.313 8.366 1.00 0.00 O ATOM 448 CB GLU A 62 -0.053 -5.333 9.751 1.00 0.00 C ATOM 449 CG GLU A 62 -1.321 -4.878 10.474 1.00 0.00 C ATOM 450 CD GLU A 62 -1.485 -3.371 10.507 1.00 0.00 C ATOM 451 OE1 GLU A 62 -1.965 -2.795 9.509 1.00 0.00 O ATOM 452 OE2 GLU A 62 -1.147 -2.752 11.530 1.00 0.00 O ATOM 0 H GLU A 62 -1.665 -4.916 6.958 1.00 0.00 H new ATOM 0 HA GLU A 62 -0.178 -3.880 8.188 1.00 0.00 H new ATOM 0 HB2 GLU A 62 0.035 -6.416 9.843 1.00 0.00 H new ATOM 0 HB3 GLU A 62 0.812 -4.899 10.252 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -2.189 -5.320 9.984 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -1.304 -5.257 11.496 1.00 0.00 H new ATOM 459 N SER A 63 1.429 -5.292 6.328 1.00 0.00 N ATOM 460 CA SER A 63 2.682 -5.461 5.603 1.00 0.00 C ATOM 461 C SER A 63 2.996 -4.203 4.801 1.00 0.00 C ATOM 462 O SER A 63 2.092 -3.577 4.240 1.00 0.00 O ATOM 463 CB SER A 63 2.605 -6.666 4.661 1.00 0.00 C ATOM 464 OG SER A 63 2.209 -7.834 5.357 1.00 0.00 O ATOM 0 H SER A 63 0.605 -5.234 5.729 1.00 0.00 H new ATOM 0 HA SER A 63 3.476 -5.635 6.329 1.00 0.00 H new ATOM 0 HB2 SER A 63 1.897 -6.459 3.859 1.00 0.00 H new ATOM 0 HB3 SER A 63 3.576 -6.829 4.194 1.00 0.00 H new ATOM 0 HG SER A 63 1.247 -7.977 5.235 1.00 0.00 H new ATOM 470 N TYR A 64 4.274 -3.840 4.749 1.00 0.00 N ATOM 471 CA TYR A 64 4.707 -2.684 3.973 1.00 0.00 C ATOM 472 C TYR A 64 5.186 -3.108 2.572 1.00 0.00 C ATOM 473 O TYR A 64 5.610 -2.266 1.775 1.00 0.00 O ATOM 474 CB TYR A 64 5.795 -1.881 4.728 1.00 0.00 C ATOM 475 CG TYR A 64 7.136 -2.579 4.896 1.00 0.00 C ATOM 476 CD1 TYR A 64 7.348 -3.494 5.917 1.00 0.00 C ATOM 477 CD2 TYR A 64 8.190 -2.310 4.029 1.00 0.00 C ATOM 478 CE1 TYR A 64 8.569 -4.125 6.067 1.00 0.00 C ATOM 479 CE2 TYR A 64 9.408 -2.936 4.172 1.00 0.00 C ATOM 480 CZ TYR A 64 9.596 -3.842 5.189 1.00 0.00 C ATOM 481 OH TYR A 64 10.812 -4.468 5.328 1.00 0.00 O ATOM 0 H TYR A 64 5.026 -4.329 5.234 1.00 0.00 H new ATOM 0 HA TYR A 64 3.848 -2.025 3.841 1.00 0.00 H new ATOM 0 HB2 TYR A 64 5.959 -0.942 4.199 1.00 0.00 H new ATOM 0 HB3 TYR A 64 5.412 -1.628 5.717 1.00 0.00 H new ATOM 0 HD1 TYR A 64 6.546 -3.717 6.606 1.00 0.00 H new ATOM 0 HD2 TYR A 64 8.050 -1.597 3.229 1.00 0.00 H new ATOM 0 HE1 TYR A 64 8.718 -4.835 6.867 1.00 0.00 H new ATOM 0 HE2 TYR A 64 10.214 -2.716 3.487 1.00 0.00 H new ATOM 0 HH TYR A 64 11.422 -4.156 4.628 1.00 0.00 H new ATOM 491 N ASN A 65 5.116 -4.422 2.296 1.00 0.00 N ATOM 492 CA ASN A 65 5.450 -4.992 0.984 1.00 0.00 C ATOM 493 C ASN A 65 4.362 -4.639 -0.029 1.00 0.00 C ATOM 494 O ASN A 65 3.385 -5.370 -0.212 1.00 0.00 O ATOM 495 CB ASN A 65 5.602 -6.517 1.089 1.00 0.00 C ATOM 496 CG ASN A 65 6.061 -7.176 -0.203 1.00 0.00 C ATOM 497 OD1 ASN A 65 6.860 -6.622 -0.956 1.00 0.00 O ATOM 498 ND2 ASN A 65 5.527 -8.352 -0.481 1.00 0.00 N ATOM 0 H ASN A 65 4.825 -5.119 2.981 1.00 0.00 H new ATOM 0 HA ASN A 65 6.397 -4.571 0.648 1.00 0.00 H new ATOM 0 HB2 ASN A 65 6.317 -6.749 1.879 1.00 0.00 H new ATOM 0 HB3 ASN A 65 4.647 -6.949 1.387 1.00 0.00 H new ATOM 0 HD21 ASN A 65 5.774 -8.833 -1.346 1.00 0.00 H new ATOM 0 HD22 ASN A 65 4.868 -8.779 0.169 1.00 0.00 H new ATOM 505 N THR A 66 4.515 -3.480 -0.644 1.00 0.00 N ATOM 506 CA THR A 66 3.491 -2.920 -1.498 1.00 0.00 C ATOM 507 C THR A 66 4.093 -2.225 -2.703 1.00 0.00 C ATOM 508 O THR A 66 5.289 -1.919 -2.743 1.00 0.00 O ATOM 509 CB THR A 66 2.595 -1.900 -0.746 1.00 0.00 C ATOM 510 OG1 THR A 66 3.408 -0.986 0.003 1.00 0.00 O ATOM 511 CG2 THR A 66 1.600 -2.583 0.180 1.00 0.00 C ATOM 0 H THR A 66 5.353 -2.904 -0.564 1.00 0.00 H new ATOM 0 HA THR A 66 2.880 -3.763 -1.822 1.00 0.00 H new ATOM 0 HB THR A 66 2.025 -1.354 -1.498 1.00 0.00 H new ATOM 0 HG1 THR A 66 2.833 -0.346 0.472 1.00 0.00 H new ATOM 0 HG21 THR A 66 0.995 -1.829 0.684 1.00 0.00 H new ATOM 0 HG22 THR A 66 0.952 -3.238 -0.402 1.00 0.00 H new ATOM 0 HG23 THR A 66 2.139 -3.172 0.922 1.00 0.00 H new ATOM 519 N ALA A 67 3.239 -1.986 -3.669 1.00 0.00 N ATOM 520 CA ALA A 67 3.568 -1.224 -4.847 1.00 0.00 C ATOM 521 C ALA A 67 2.612 -0.056 -4.933 1.00 0.00 C ATOM 522 O ALA A 67 1.398 -0.256 -4.927 1.00 0.00 O ATOM 523 CB ALA A 67 3.472 -2.099 -6.087 1.00 0.00 C ATOM 0 H ALA A 67 2.276 -2.323 -3.657 1.00 0.00 H new ATOM 0 HA ALA A 67 4.592 -0.856 -4.786 1.00 0.00 H new ATOM 0 HB1 ALA A 67 3.723 -1.509 -6.969 1.00 0.00 H new ATOM 0 HB2 ALA A 67 4.168 -2.934 -5.998 1.00 0.00 H new ATOM 0 HB3 ALA A 67 2.456 -2.482 -6.184 1.00 0.00 H new ATOM 529 N GLN A 68 3.158 1.154 -4.975 1.00 0.00 N ATOM 530 CA GLN A 68 2.356 2.373 -4.973 1.00 0.00 C ATOM 531 C GLN A 68 1.528 2.473 -6.258 1.00 0.00 C ATOM 532 O GLN A 68 2.077 2.523 -7.361 1.00 0.00 O ATOM 533 CB GLN A 68 3.265 3.594 -4.806 1.00 0.00 C ATOM 534 CG GLN A 68 2.532 4.923 -4.641 1.00 0.00 C ATOM 535 CD GLN A 68 3.477 6.104 -4.499 1.00 0.00 C ATOM 536 OE1 GLN A 68 4.587 6.107 -5.034 1.00 0.00 O ATOM 537 NE2 GLN A 68 3.041 7.123 -3.779 1.00 0.00 N ATOM 0 H GLN A 68 4.164 1.318 -5.011 1.00 0.00 H new ATOM 0 HA GLN A 68 1.663 2.342 -4.132 1.00 0.00 H new ATOM 0 HB2 GLN A 68 3.903 3.437 -3.936 1.00 0.00 H new ATOM 0 HB3 GLN A 68 3.920 3.662 -5.674 1.00 0.00 H new ATOM 0 HG2 GLN A 68 1.884 5.084 -5.502 1.00 0.00 H new ATOM 0 HG3 GLN A 68 1.889 4.871 -3.763 1.00 0.00 H new ATOM 0 HE21 GLN A 68 2.116 7.086 -3.351 1.00 0.00 H new ATOM 0 HE22 GLN A 68 3.629 7.946 -3.652 1.00 0.00 H new ATOM 546 N ALA A 69 0.207 2.457 -6.084 1.00 0.00 N ATOM 547 CA ALA A 69 -0.736 2.480 -7.188 1.00 0.00 C ATOM 548 C ALA A 69 -0.778 3.866 -7.825 1.00 0.00 C ATOM 549 O ALA A 69 -1.131 4.849 -7.171 1.00 0.00 O ATOM 550 CB ALA A 69 -2.121 2.059 -6.706 1.00 0.00 C ATOM 0 H ALA A 69 -0.236 2.428 -5.166 1.00 0.00 H new ATOM 0 HA ALA A 69 -0.407 1.770 -7.947 1.00 0.00 H new ATOM 0 HB1 ALA A 69 -2.819 2.080 -7.543 1.00 0.00 H new ATOM 0 HB2 ALA A 69 -2.073 1.049 -6.299 1.00 0.00 H new ATOM 0 HB3 ALA A 69 -2.461 2.747 -5.932 1.00 0.00 H new ATOM 556 N GLY A 70 -0.371 3.933 -9.088 1.00 0.00 N ATOM 557 CA GLY A 70 -0.333 5.195 -9.801 1.00 0.00 C ATOM 558 C GLY A 70 -1.697 5.607 -10.307 1.00 0.00 C ATOM 559 O GLY A 70 -2.129 6.740 -10.091 1.00 0.00 O ATOM 0 H GLY A 70 -0.064 3.128 -9.634 1.00 0.00 H new ATOM 0 HA2 GLY A 70 0.058 5.971 -9.142 1.00 0.00 H new ATOM 0 HA3 GLY A 70 0.355 5.114 -10.642 1.00 0.00 H new ATOM 563 N GLY A 71 -2.368 4.680 -10.977 1.00 0.00 N ATOM 564 CA GLY A 71 -3.691 4.937 -11.498 1.00 0.00 C ATOM 565 C GLY A 71 -3.893 4.324 -12.862 1.00 0.00 C ATOM 566 O GLY A 71 -2.954 4.244 -13.660 1.00 0.00 O ATOM 0 H GLY A 71 -2.012 3.744 -11.169 1.00 0.00 H new ATOM 0 HA2 GLY A 71 -4.435 4.539 -10.808 1.00 0.00 H new ATOM 0 HA3 GLY A 71 -3.854 6.013 -11.557 1.00 0.00 H new ATOM 570 N ARG A 72 -5.116 3.892 -13.128 1.00 0.00 N ATOM 571 CA ARG A 72 -5.457 3.253 -14.388 1.00 0.00 C ATOM 572 C ARG A 72 -5.890 4.308 -15.404 1.00 0.00 C ATOM 573 O ARG A 72 -6.969 4.891 -15.286 1.00 0.00 O ATOM 574 CB ARG A 72 -6.578 2.236 -14.166 1.00 0.00 C ATOM 575 CG ARG A 72 -6.917 1.390 -15.387 1.00 0.00 C ATOM 576 CD ARG A 72 -8.235 0.656 -15.193 1.00 0.00 C ATOM 577 NE ARG A 72 -9.376 1.578 -15.138 1.00 0.00 N ATOM 578 CZ ARG A 72 -10.232 1.684 -14.116 1.00 0.00 C ATOM 579 NH1 ARG A 72 -10.076 0.950 -13.016 1.00 0.00 N ATOM 580 NH2 ARG A 72 -11.243 2.540 -14.194 1.00 0.00 N ATOM 0 H ARG A 72 -5.898 3.974 -12.478 1.00 0.00 H new ATOM 0 HA ARG A 72 -4.582 2.732 -14.776 1.00 0.00 H new ATOM 0 HB2 ARG A 72 -6.293 1.573 -13.349 1.00 0.00 H new ATOM 0 HB3 ARG A 72 -7.475 2.767 -13.848 1.00 0.00 H new ATOM 0 HG2 ARG A 72 -6.978 2.027 -16.270 1.00 0.00 H new ATOM 0 HG3 ARG A 72 -6.119 0.670 -15.568 1.00 0.00 H new ATOM 0 HD2 ARG A 72 -8.380 -0.051 -16.010 1.00 0.00 H new ATOM 0 HD3 ARG A 72 -8.194 0.075 -14.272 1.00 0.00 H new ATOM 0 HE ARG A 72 -9.528 2.186 -15.943 1.00 0.00 H new ATOM 0 HH11 ARG A 72 -9.296 0.297 -12.945 1.00 0.00 H new ATOM 0 HH12 ARG A 72 -10.737 1.041 -12.244 1.00 0.00 H new ATOM 0 HH21 ARG A 72 -11.364 3.112 -15.030 1.00 0.00 H new ATOM 0 HH22 ARG A 72 -11.900 2.626 -13.418 1.00 0.00 H new ATOM 594 N ARG A 73 -5.027 4.561 -16.376 1.00 0.00 N ATOM 595 CA ARG A 73 -5.305 5.539 -17.412 1.00 0.00 C ATOM 596 C ARG A 73 -5.530 4.817 -18.740 1.00 0.00 C ATOM 597 O ARG A 73 -4.602 4.609 -19.523 1.00 0.00 O ATOM 598 CB ARG A 73 -4.158 6.572 -17.491 1.00 0.00 C ATOM 599 CG ARG A 73 -4.502 7.865 -18.238 1.00 0.00 C ATOM 600 CD ARG A 73 -4.143 7.813 -19.723 1.00 0.00 C ATOM 601 NE ARG A 73 -2.690 7.811 -19.944 1.00 0.00 N ATOM 602 CZ ARG A 73 -2.047 6.969 -20.768 1.00 0.00 C ATOM 603 NH1 ARG A 73 -2.705 6.011 -21.412 1.00 0.00 N ATOM 604 NH2 ARG A 73 -0.735 7.083 -20.929 1.00 0.00 N ATOM 0 H ARG A 73 -4.123 4.098 -16.467 1.00 0.00 H new ATOM 0 HA ARG A 73 -6.214 6.091 -17.173 1.00 0.00 H new ATOM 0 HB2 ARG A 73 -3.848 6.827 -16.478 1.00 0.00 H new ATOM 0 HB3 ARG A 73 -3.302 6.105 -17.978 1.00 0.00 H new ATOM 0 HG2 ARG A 73 -5.569 8.064 -18.135 1.00 0.00 H new ATOM 0 HG3 ARG A 73 -3.976 8.698 -17.772 1.00 0.00 H new ATOM 0 HD2 ARG A 73 -4.578 6.918 -20.169 1.00 0.00 H new ATOM 0 HD3 ARG A 73 -4.585 8.670 -20.232 1.00 0.00 H new ATOM 0 HE ARG A 73 -2.132 8.497 -19.436 1.00 0.00 H new ATOM 0 HH11 ARG A 73 -3.712 5.908 -21.283 1.00 0.00 H new ATOM 0 HH12 ARG A 73 -2.203 5.378 -22.035 1.00 0.00 H new ATOM 0 HH21 ARG A 73 -0.221 7.807 -20.428 1.00 0.00 H new ATOM 0 HH22 ARG A 73 -0.241 6.446 -21.554 1.00 0.00 H new ATOM 618 N ILE A 74 -6.767 4.376 -18.942 1.00 0.00 N ATOM 619 CA ILE A 74 -7.193 3.768 -20.195 1.00 0.00 C ATOM 620 C ILE A 74 -8.450 4.494 -20.677 1.00 0.00 C ATOM 621 O ILE A 74 -9.566 4.211 -20.225 1.00 0.00 O ATOM 622 CB ILE A 74 -7.474 2.231 -20.070 1.00 0.00 C ATOM 623 CG1 ILE A 74 -6.237 1.455 -19.558 1.00 0.00 C ATOM 624 CG2 ILE A 74 -7.932 1.648 -21.411 1.00 0.00 C ATOM 625 CD1 ILE A 74 -5.048 1.445 -20.510 1.00 0.00 C ATOM 0 H ILE A 74 -7.504 4.431 -18.239 1.00 0.00 H new ATOM 0 HA ILE A 74 -6.379 3.870 -20.913 1.00 0.00 H new ATOM 0 HB ILE A 74 -8.272 2.115 -19.337 1.00 0.00 H new ATOM 0 HG12 ILE A 74 -5.921 1.889 -18.609 1.00 0.00 H new ATOM 0 HG13 ILE A 74 -6.530 0.425 -19.355 1.00 0.00 H new ATOM 0 HG21 ILE A 74 -8.121 0.580 -21.298 1.00 0.00 H new ATOM 0 HG22 ILE A 74 -8.847 2.146 -21.731 1.00 0.00 H new ATOM 0 HG23 ILE A 74 -7.154 1.802 -22.159 1.00 0.00 H new ATOM 0 HD11 ILE A 74 -4.230 0.878 -20.065 1.00 0.00 H new ATOM 0 HD12 ILE A 74 -5.340 0.982 -21.452 1.00 0.00 H new ATOM 0 HD13 ILE A 74 -4.721 2.468 -20.695 1.00 0.00 H new ATOM 637 N SER A 75 -8.253 5.467 -21.547 1.00 0.00 N ATOM 638 CA SER A 75 -9.356 6.210 -22.127 1.00 0.00 C ATOM 639 C SER A 75 -9.784 5.569 -23.443 1.00 0.00 C ATOM 640 O SER A 75 -10.973 5.337 -23.672 1.00 0.00 O ATOM 641 CB SER A 75 -8.968 7.681 -22.310 1.00 0.00 C ATOM 642 OG SER A 75 -7.651 7.814 -22.828 1.00 0.00 O ATOM 0 H SER A 75 -7.332 5.763 -21.869 1.00 0.00 H new ATOM 0 HA SER A 75 -10.209 6.178 -21.449 1.00 0.00 H new ATOM 0 HB2 SER A 75 -9.675 8.163 -22.985 1.00 0.00 H new ATOM 0 HB3 SER A 75 -9.037 8.198 -21.353 1.00 0.00 H new ATOM 0 HG SER A 75 -7.436 8.764 -22.934 1.00 0.00 H new ATOM 648 N LEU A 76 -8.803 5.258 -24.289 1.00 0.00 N ATOM 649 CA LEU A 76 -9.049 4.540 -25.525 1.00 0.00 C ATOM 650 C LEU A 76 -7.838 3.679 -25.870 1.00 0.00 C ATOM 651 O LEU A 76 -6.800 4.184 -26.309 1.00 0.00 O ATOM 652 CB LEU A 76 -9.383 5.507 -26.674 1.00 0.00 C ATOM 653 CG LEU A 76 -9.923 4.857 -27.952 1.00 0.00 C ATOM 654 CD1 LEU A 76 -11.226 4.116 -27.677 1.00 0.00 C ATOM 655 CD2 LEU A 76 -10.138 5.907 -29.025 1.00 0.00 C ATOM 0 H LEU A 76 -7.824 5.498 -24.133 1.00 0.00 H new ATOM 0 HA LEU A 76 -9.914 3.892 -25.385 1.00 0.00 H new ATOM 0 HB2 LEU A 76 -10.118 6.228 -26.316 1.00 0.00 H new ATOM 0 HB3 LEU A 76 -8.483 6.068 -26.926 1.00 0.00 H new ATOM 0 HG LEU A 76 -9.185 4.135 -28.304 1.00 0.00 H new ATOM 0 HD11 LEU A 76 -11.589 3.663 -28.600 1.00 0.00 H new ATOM 0 HD12 LEU A 76 -11.052 3.337 -26.935 1.00 0.00 H new ATOM 0 HD13 LEU A 76 -11.970 4.817 -27.299 1.00 0.00 H new ATOM 0 HD21 LEU A 76 -10.522 5.432 -29.928 1.00 0.00 H new ATOM 0 HD22 LEU A 76 -10.856 6.647 -28.671 1.00 0.00 H new ATOM 0 HD23 LEU A 76 -9.191 6.398 -29.248 1.00 0.00 H new ATOM 667 N ASP A 77 -7.975 2.383 -25.636 1.00 0.00 N ATOM 668 CA ASP A 77 -6.920 1.423 -25.930 1.00 0.00 C ATOM 669 C ASP A 77 -7.255 0.690 -27.225 1.00 0.00 C ATOM 670 O ASP A 77 -7.913 -0.354 -27.216 1.00 0.00 O ATOM 671 CB ASP A 77 -6.752 0.448 -24.753 1.00 0.00 C ATOM 672 CG ASP A 77 -5.590 -0.514 -24.924 1.00 0.00 C ATOM 673 OD1 ASP A 77 -4.437 -0.054 -25.007 1.00 0.00 O ATOM 674 OD2 ASP A 77 -5.837 -1.737 -24.989 1.00 0.00 O ATOM 0 H ASP A 77 -8.817 1.967 -25.238 1.00 0.00 H new ATOM 0 HA ASP A 77 -5.971 1.941 -26.065 1.00 0.00 H new ATOM 0 HB2 ASP A 77 -6.608 1.019 -23.836 1.00 0.00 H new ATOM 0 HB3 ASP A 77 -7.672 -0.124 -24.631 1.00 0.00 H new ATOM 679 N GLN A 78 -6.847 1.276 -28.342 1.00 0.00 N ATOM 680 CA GLN A 78 -7.217 0.770 -29.653 1.00 0.00 C ATOM 681 C GLN A 78 -6.141 1.097 -30.675 1.00 0.00 C ATOM 682 O GLN A 78 -5.687 2.241 -30.772 1.00 0.00 O ATOM 683 CB GLN A 78 -8.568 1.372 -30.088 1.00 0.00 C ATOM 684 CG GLN A 78 -9.157 0.768 -31.363 1.00 0.00 C ATOM 685 CD GLN A 78 -9.397 -0.727 -31.261 1.00 0.00 C ATOM 686 OE1 GLN A 78 -8.525 -1.527 -31.585 1.00 0.00 O ATOM 687 NE2 GLN A 78 -10.585 -1.109 -30.818 1.00 0.00 N ATOM 0 H GLN A 78 -6.256 2.107 -28.364 1.00 0.00 H new ATOM 0 HA GLN A 78 -7.315 -0.314 -29.593 1.00 0.00 H new ATOM 0 HB2 GLN A 78 -9.285 1.244 -29.277 1.00 0.00 H new ATOM 0 HB3 GLN A 78 -8.442 2.445 -30.235 1.00 0.00 H new ATOM 0 HG2 GLN A 78 -10.099 1.266 -31.591 1.00 0.00 H new ATOM 0 HG3 GLN A 78 -8.482 0.965 -32.196 1.00 0.00 H new ATOM 0 HE21 GLN A 78 -11.282 -0.410 -30.559 1.00 0.00 H new ATOM 0 HE22 GLN A 78 -10.803 -2.102 -30.736 1.00 0.00 H new ATOM 696 N GLN A 79 -5.733 0.083 -31.427 1.00 0.00 N ATOM 697 CA GLN A 79 -4.794 0.268 -32.521 1.00 0.00 C ATOM 698 C GLN A 79 -5.530 0.289 -33.867 1.00 0.00 C ATOM 699 O GLN A 79 -5.369 1.273 -34.609 1.00 0.00 O ATOM 700 CB GLN A 79 -3.669 -0.789 -32.487 1.00 0.00 C ATOM 701 CG GLN A 79 -4.134 -2.237 -32.531 1.00 0.00 C ATOM 702 CD GLN A 79 -3.005 -3.233 -32.345 1.00 0.00 C ATOM 703 OE1 GLN A 79 -2.020 -2.960 -31.659 1.00 0.00 O ATOM 704 NE2 GLN A 79 -3.139 -4.398 -32.953 1.00 0.00 N ATOM 705 OXT GLN A 79 -6.319 -0.646 -34.145 1.00 0.00 O ATOM 0 H GLN A 79 -6.041 -0.881 -31.297 1.00 0.00 H new ATOM 0 HA GLN A 79 -4.312 1.237 -32.396 1.00 0.00 H new ATOM 0 HB2 GLN A 79 -3.002 -0.613 -33.331 1.00 0.00 H new ATOM 0 HB3 GLN A 79 -3.081 -0.641 -31.581 1.00 0.00 H new ATOM 0 HG2 GLN A 79 -4.882 -2.396 -31.754 1.00 0.00 H new ATOM 0 HG3 GLN A 79 -4.623 -2.426 -33.487 1.00 0.00 H new ATOM 0 HE21 GLN A 79 -3.970 -4.588 -33.513 1.00 0.00 H new ATOM 0 HE22 GLN A 79 -2.412 -5.107 -32.862 1.00 0.00 H new TER 714 GLN A 79 HETATM 715 ZN ZN A 80 -1.609 -6.231 2.503 1.00 0.00 ZN