USER MOD reduce.3.24.130724 H: found=0, std=0, add=498, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 493 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 24 MET CE :methyl 158:sc= -0.137 (180deg=-0.866) USER MOD Set 1.2: A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 0 MET CE :methyl -160:sc= -0.0372 (180deg=-0.888) USER MOD Single : A 0 MET N :NH3+ -138:sc=-0.00562 (180deg=-0.477) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= 1.91 K(o=1.9,f=-7.5!) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= -0.385 K(o=-0.39,f=-2.6) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -161:sc= 0 (180deg=-0.00357) USER MOD Single : A 26 MET CE :methyl -162:sc= 0 (180deg=-0.249) USER MOD Single : A 27 MET CE :methyl -165:sc= -0.0259 (180deg=-0.298) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 ASN : amide:sc= 0.744 K(o=0.74,f=-3.5!) USER MOD Single : A 46 SER OG : rot -50:sc= 1.37 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 ASN : amide:sc= -0.0117 K(o=-0.012,f=-3.5!) USER MOD Single : A 56 THR OG1 : rot 180:sc= -1.51! USER MOD Single : A 60 ASN : amide:sc= -2.12! C(o=-2.1!,f=-11!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 0 -11.844 10.999 2.018 1.00 0.00 N ATOM 2 CA MET A 0 -10.994 10.883 0.845 1.00 0.00 C ATOM 3 C MET A 0 -11.198 9.535 0.153 1.00 0.00 C ATOM 4 O MET A 0 -12.294 8.977 0.179 1.00 0.00 O ATOM 5 CB MET A 0 -9.530 11.066 1.239 1.00 0.00 C ATOM 6 CG MET A 0 -9.223 12.387 1.928 1.00 0.00 C ATOM 7 SD MET A 0 -9.470 13.810 0.846 1.00 0.00 S ATOM 8 CE MET A 0 -8.122 13.591 -0.313 1.00 0.00 C ATOM 0 H1 MET A 0 -12.254 11.954 2.056 1.00 0.00 H new ATOM 0 H2 MET A 0 -12.608 10.296 1.964 1.00 0.00 H new ATOM 0 H3 MET A 0 -11.279 10.831 2.874 1.00 0.00 H new ATOM 0 HA MET A 0 -11.270 11.667 0.140 1.00 0.00 H new ATOM 0 HB2 MET A 0 -9.240 10.250 1.900 1.00 0.00 H new ATOM 0 HB3 MET A 0 -8.913 10.985 0.344 1.00 0.00 H new ATOM 0 HG2 MET A 0 -9.859 12.490 2.808 1.00 0.00 H new ATOM 0 HG3 MET A 0 -8.191 12.378 2.280 1.00 0.00 H new ATOM 0 HE1 MET A 0 -7.913 14.538 -0.812 1.00 0.00 H new ATOM 0 HE2 MET A 0 -7.232 13.259 0.222 1.00 0.00 H new ATOM 0 HE3 MET A 0 -8.399 12.843 -1.056 1.00 0.00 H new ATOM 21 N LEU A 1 -10.122 9.048 -0.451 1.00 0.00 N ATOM 22 CA LEU A 1 -10.181 7.799 -1.194 1.00 0.00 C ATOM 23 C LEU A 1 -10.174 6.626 -0.211 1.00 0.00 C ATOM 24 O LEU A 1 -10.174 6.828 1.002 1.00 0.00 O ATOM 25 CB LEU A 1 -9.009 7.700 -2.177 1.00 0.00 C ATOM 26 CG LEU A 1 -9.000 8.756 -3.291 1.00 0.00 C ATOM 27 CD1 LEU A 1 -7.829 8.511 -4.233 1.00 0.00 C ATOM 28 CD2 LEU A 1 -10.319 8.708 -4.048 1.00 0.00 C ATOM 0 H LEU A 1 -9.205 9.495 -0.441 1.00 0.00 H new ATOM 0 HA LEU A 1 -11.102 7.768 -1.776 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -8.078 7.779 -1.616 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -9.023 6.711 -2.636 1.00 0.00 H new ATOM 0 HG LEU A 1 -8.883 9.747 -2.852 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -7.831 9.265 -5.020 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -6.895 8.571 -3.675 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -7.922 7.521 -4.679 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -10.312 9.458 -4.839 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -10.451 7.719 -4.487 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -11.140 8.913 -3.361 1.00 0.00 H new ATOM 40 N LYS A 2 -10.165 5.427 -0.773 1.00 0.00 N ATOM 41 CA LYS A 2 -10.140 4.220 0.039 1.00 0.00 C ATOM 42 C LYS A 2 -9.021 3.301 -0.457 1.00 0.00 C ATOM 43 O LYS A 2 -8.893 3.063 -1.658 1.00 0.00 O ATOM 44 CB LYS A 2 -11.490 3.504 -0.007 1.00 0.00 C ATOM 45 CG LYS A 2 -12.033 3.273 -1.412 1.00 0.00 C ATOM 46 CD LYS A 2 -13.398 2.603 -1.375 1.00 0.00 C ATOM 47 CE LYS A 2 -13.952 2.396 -2.777 1.00 0.00 C ATOM 48 NZ LYS A 2 -15.331 1.836 -2.753 1.00 0.00 N ATOM 0 H LYS A 2 -10.175 5.264 -1.780 1.00 0.00 H new ATOM 0 HA LYS A 2 -9.948 4.492 1.077 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -11.394 2.541 0.495 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -12.216 4.088 0.559 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -12.108 4.226 -1.936 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -11.336 2.653 -1.976 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -13.320 1.642 -0.867 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -14.090 3.214 -0.795 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -13.956 3.347 -3.310 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -13.297 1.723 -3.330 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -15.672 1.710 -3.728 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -15.324 0.916 -2.267 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -15.962 2.490 -2.247 1.00 0.00 H new ATOM 61 N CYS A 3 -8.241 2.809 0.494 1.00 0.00 N ATOM 62 CA CYS A 3 -7.232 1.808 0.189 1.00 0.00 C ATOM 63 C CYS A 3 -7.475 0.592 1.086 1.00 0.00 C ATOM 64 O CYS A 3 -8.225 0.673 2.057 1.00 0.00 O ATOM 65 CB CYS A 3 -5.816 2.364 0.353 1.00 0.00 C ATOM 66 SG CYS A 3 -5.457 3.854 -0.649 1.00 0.00 S ATOM 0 H CYS A 3 -8.287 3.084 1.475 1.00 0.00 H new ATOM 0 HA CYS A 3 -7.316 1.510 -0.856 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.654 2.602 1.404 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.102 1.584 0.089 1.00 0.00 H new ATOM 71 N ASN A 4 -6.828 -0.507 0.726 1.00 0.00 N ATOM 72 CA ASN A 4 -7.114 -1.783 1.358 1.00 0.00 C ATOM 73 C ASN A 4 -6.112 -2.024 2.489 1.00 0.00 C ATOM 74 O ASN A 4 -4.944 -1.658 2.378 1.00 0.00 O ATOM 75 CB ASN A 4 -7.086 -2.926 0.359 1.00 0.00 C ATOM 76 CG ASN A 4 -8.267 -2.945 -0.572 1.00 0.00 C ATOM 77 OD1 ASN A 4 -9.353 -2.458 -0.239 1.00 0.00 O ATOM 78 ND2 ASN A 4 -8.083 -3.574 -1.705 1.00 0.00 N ATOM 0 H ASN A 4 -6.107 -0.540 0.005 1.00 0.00 H new ATOM 0 HA ASN A 4 -8.123 -1.746 1.768 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -6.171 -2.859 -0.230 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -7.047 -3.870 0.902 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -8.857 -3.680 -2.361 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -7.166 -3.958 -1.932 1.00 0.00 H new ATOM 85 N LYS A 5 -6.608 -2.639 3.554 1.00 0.00 N ATOM 86 CA LYS A 5 -5.752 -3.018 4.665 1.00 0.00 C ATOM 87 C LYS A 5 -5.022 -4.318 4.320 1.00 0.00 C ATOM 88 O LYS A 5 -5.220 -4.879 3.245 1.00 0.00 O ATOM 89 CB LYS A 5 -6.566 -3.178 5.950 1.00 0.00 C ATOM 90 CG LYS A 5 -7.214 -1.893 6.447 1.00 0.00 C ATOM 91 CD LYS A 5 -8.200 -2.169 7.572 1.00 0.00 C ATOM 92 CE LYS A 5 -7.513 -2.819 8.763 1.00 0.00 C ATOM 93 NZ LYS A 5 -8.462 -3.080 9.880 1.00 0.00 N ATOM 0 H LYS A 5 -7.591 -2.884 3.670 1.00 0.00 H new ATOM 0 HA LYS A 5 -5.019 -2.229 4.836 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -7.345 -3.922 5.782 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -5.915 -3.569 6.732 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -6.443 -1.206 6.797 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -7.729 -1.401 5.622 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -8.669 -1.236 7.885 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -8.996 -2.819 7.209 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -7.055 -3.757 8.450 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -6.708 -2.173 9.114 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -7.953 -3.523 10.671 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -8.880 -2.182 10.197 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -9.216 -3.717 9.553 1.00 0.00 H new ATOM 106 N LEU A 6 -4.193 -4.758 5.255 1.00 0.00 N ATOM 107 CA LEU A 6 -3.618 -6.092 5.177 1.00 0.00 C ATOM 108 C LEU A 6 -4.742 -7.118 5.031 1.00 0.00 C ATOM 109 O LEU A 6 -4.599 -8.101 4.305 1.00 0.00 O ATOM 110 CB LEU A 6 -2.765 -6.385 6.418 1.00 0.00 C ATOM 111 CG LEU A 6 -2.068 -7.751 6.422 1.00 0.00 C ATOM 112 CD1 LEU A 6 -1.180 -7.889 5.192 1.00 0.00 C ATOM 113 CD2 LEU A 6 -1.251 -7.903 7.697 1.00 0.00 C ATOM 0 H LEU A 6 -3.905 -4.216 6.070 1.00 0.00 H new ATOM 0 HA LEU A 6 -2.966 -6.154 4.306 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -2.007 -5.608 6.510 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -3.401 -6.316 7.301 1.00 0.00 H new ATOM 0 HG LEU A 6 -2.818 -8.541 6.391 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -0.690 -8.862 5.205 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -1.789 -7.801 4.292 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.425 -7.103 5.198 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -0.756 -8.874 7.698 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -0.501 -7.114 7.745 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -1.910 -7.830 8.562 1.00 0.00 H new ATOM 125 N VAL A 7 -5.835 -6.858 5.733 1.00 0.00 N ATOM 126 CA VAL A 7 -7.054 -7.622 5.530 1.00 0.00 C ATOM 127 C VAL A 7 -7.759 -7.123 4.267 1.00 0.00 C ATOM 128 O VAL A 7 -8.120 -5.950 4.174 1.00 0.00 O ATOM 129 CB VAL A 7 -8.007 -7.512 6.736 1.00 0.00 C ATOM 130 CG1 VAL A 7 -9.296 -8.274 6.465 1.00 0.00 C ATOM 131 CG2 VAL A 7 -7.334 -8.037 7.995 1.00 0.00 C ATOM 0 H VAL A 7 -5.902 -6.129 6.443 1.00 0.00 H new ATOM 0 HA VAL A 7 -6.781 -8.672 5.420 1.00 0.00 H new ATOM 0 HB VAL A 7 -8.252 -6.461 6.888 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -9.958 -8.187 7.326 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -9.787 -7.857 5.586 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -9.067 -9.325 6.289 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -8.021 -7.952 8.837 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -7.062 -9.083 7.853 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -6.436 -7.453 8.198 1.00 0.00 H new ATOM 141 N PRO A 8 -7.940 -8.063 3.301 1.00 0.00 N ATOM 142 CA PRO A 8 -8.319 -7.684 1.950 1.00 0.00 C ATOM 143 C PRO A 8 -9.821 -7.410 1.857 1.00 0.00 C ATOM 144 O PRO A 8 -10.320 -7.016 0.806 1.00 0.00 O ATOM 145 CB PRO A 8 -7.894 -8.883 1.095 1.00 0.00 C ATOM 146 CG PRO A 8 -7.916 -10.038 2.037 1.00 0.00 C ATOM 147 CD PRO A 8 -7.471 -9.480 3.363 1.00 0.00 C ATOM 0 HA PRO A 8 -7.845 -6.761 1.618 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -8.578 -9.038 0.261 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -6.901 -8.736 0.670 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -8.915 -10.469 2.107 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -7.249 -10.832 1.701 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -7.919 -10.018 4.199 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -6.390 -9.543 3.486 1.00 0.00 H new ATOM 155 N ILE A 9 -10.499 -7.630 2.975 1.00 0.00 N ATOM 156 CA ILE A 9 -11.936 -7.420 3.031 1.00 0.00 C ATOM 157 C ILE A 9 -12.237 -6.229 3.945 1.00 0.00 C ATOM 158 O ILE A 9 -13.357 -6.089 4.437 1.00 0.00 O ATOM 159 CB ILE A 9 -12.680 -8.668 3.538 1.00 0.00 C ATOM 160 CG1 ILE A 9 -12.209 -9.034 4.947 1.00 0.00 C ATOM 161 CG2 ILE A 9 -12.474 -9.835 2.584 1.00 0.00 C ATOM 162 CD1 ILE A 9 -13.081 -10.060 5.635 1.00 0.00 C ATOM 0 H ILE A 9 -10.080 -7.951 3.848 1.00 0.00 H new ATOM 0 HA ILE A 9 -12.288 -7.218 2.019 1.00 0.00 H new ATOM 0 HB ILE A 9 -13.746 -8.443 3.579 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -11.190 -9.416 4.891 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -12.178 -8.130 5.556 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -13.007 -10.709 2.958 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -12.857 -9.571 1.598 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -11.410 -10.062 2.511 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -12.684 -10.268 6.628 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -14.096 -9.674 5.724 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -13.093 -10.979 5.049 1.00 0.00 H new ATOM 174 N ALA A 10 -11.219 -5.405 4.146 1.00 0.00 N ATOM 175 CA ALA A 10 -11.376 -4.206 4.951 1.00 0.00 C ATOM 176 C ALA A 10 -10.508 -3.090 4.368 1.00 0.00 C ATOM 177 O ALA A 10 -9.358 -3.323 3.995 1.00 0.00 O ATOM 178 CB ALA A 10 -11.024 -4.519 6.406 1.00 0.00 C ATOM 0 H ALA A 10 -10.283 -5.544 3.765 1.00 0.00 H new ATOM 0 HA ALA A 10 -12.410 -3.863 4.933 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -11.142 -3.620 7.010 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -11.688 -5.298 6.781 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -9.991 -4.863 6.465 1.00 0.00 H new ATOM 184 N TYR A 11 -11.090 -1.900 4.308 1.00 0.00 N ATOM 185 CA TYR A 11 -10.387 -0.750 3.765 1.00 0.00 C ATOM 186 C TYR A 11 -10.294 0.374 4.798 1.00 0.00 C ATOM 187 O TYR A 11 -11.078 0.416 5.746 1.00 0.00 O ATOM 188 CB TYR A 11 -11.087 -0.248 2.499 1.00 0.00 C ATOM 189 CG TYR A 11 -12.496 0.249 2.732 1.00 0.00 C ATOM 190 CD1 TYR A 11 -12.743 1.583 3.024 1.00 0.00 C ATOM 191 CD2 TYR A 11 -13.577 -0.618 2.660 1.00 0.00 C ATOM 192 CE1 TYR A 11 -14.028 2.042 3.239 1.00 0.00 C ATOM 193 CE2 TYR A 11 -14.866 -0.170 2.872 1.00 0.00 C ATOM 194 CZ TYR A 11 -15.088 1.161 3.162 1.00 0.00 C ATOM 195 OH TYR A 11 -16.370 1.612 3.373 1.00 0.00 O ATOM 0 H TYR A 11 -12.040 -1.708 4.626 1.00 0.00 H new ATOM 0 HA TYR A 11 -9.374 -1.062 3.509 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -10.496 0.558 2.064 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -11.114 -1.055 1.767 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -11.916 2.275 3.084 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -13.407 -1.660 2.434 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -14.202 3.083 3.466 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -15.696 -0.858 2.811 1.00 0.00 H new ATOM 0 HH TYR A 11 -16.999 0.866 3.281 1.00 0.00 H new ATOM 205 N LYS A 12 -9.330 1.256 4.582 1.00 0.00 N ATOM 206 CA LYS A 12 -9.230 2.465 5.380 1.00 0.00 C ATOM 207 C LYS A 12 -9.489 3.683 4.490 1.00 0.00 C ATOM 208 O LYS A 12 -9.173 3.665 3.301 1.00 0.00 O ATOM 209 CB LYS A 12 -7.856 2.564 6.047 1.00 0.00 C ATOM 210 CG LYS A 12 -7.615 1.538 7.145 1.00 0.00 C ATOM 211 CD LYS A 12 -6.271 1.757 7.822 1.00 0.00 C ATOM 212 CE LYS A 12 -6.095 0.834 9.019 1.00 0.00 C ATOM 213 NZ LYS A 12 -4.820 1.094 9.740 1.00 0.00 N ATOM 0 H LYS A 12 -8.611 1.157 3.865 1.00 0.00 H new ATOM 0 HA LYS A 12 -9.980 2.433 6.170 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -7.086 2.449 5.284 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -7.741 3.563 6.468 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -8.412 1.601 7.886 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -7.652 0.534 6.722 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.468 1.583 7.105 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.190 2.795 8.146 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.932 0.965 9.704 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -6.117 -0.203 8.684 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -4.739 0.444 10.548 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -4.019 0.944 9.094 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -4.809 2.076 10.083 1.00 0.00 H new ATOM 226 N THR A 13 -10.062 4.711 5.099 1.00 0.00 N ATOM 227 CA THR A 13 -10.208 5.991 4.429 1.00 0.00 C ATOM 228 C THR A 13 -8.875 6.744 4.418 1.00 0.00 C ATOM 229 O THR A 13 -8.206 6.840 5.447 1.00 0.00 O ATOM 230 CB THR A 13 -11.283 6.863 5.102 1.00 0.00 C ATOM 231 OG1 THR A 13 -12.536 6.164 5.105 1.00 0.00 O ATOM 232 CG2 THR A 13 -11.444 8.181 4.359 1.00 0.00 C ATOM 0 H THR A 13 -10.431 4.683 6.050 1.00 0.00 H new ATOM 0 HA THR A 13 -10.521 5.788 3.405 1.00 0.00 H new ATOM 0 HB THR A 13 -10.972 7.071 6.126 1.00 0.00 H new ATOM 0 HG1 THR A 13 -13.219 6.719 5.535 1.00 0.00 H new ATOM 0 HG21 THR A 13 -12.208 8.784 4.849 1.00 0.00 H new ATOM 0 HG22 THR A 13 -10.497 8.720 4.365 1.00 0.00 H new ATOM 0 HG23 THR A 13 -11.743 7.984 3.329 1.00 0.00 H new ATOM 240 N CYS A 14 -8.532 7.257 3.247 1.00 0.00 N ATOM 241 CA CYS A 14 -7.233 7.880 3.055 1.00 0.00 C ATOM 242 C CYS A 14 -7.220 9.208 3.818 1.00 0.00 C ATOM 243 O CYS A 14 -8.252 9.867 3.942 1.00 0.00 O ATOM 244 CB CYS A 14 -6.910 8.072 1.572 1.00 0.00 C ATOM 245 SG CYS A 14 -6.615 6.521 0.647 1.00 0.00 S ATOM 0 H CYS A 14 -9.130 7.254 2.421 1.00 0.00 H new ATOM 0 HA CYS A 14 -6.453 7.228 3.447 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -7.734 8.609 1.101 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -6.026 8.704 1.485 1.00 0.00 H new ATOM 250 N PRO A 15 -6.009 9.570 4.321 1.00 0.00 N ATOM 251 CA PRO A 15 -5.810 10.876 4.925 1.00 0.00 C ATOM 252 C PRO A 15 -5.802 11.976 3.862 1.00 0.00 C ATOM 253 O PRO A 15 -5.528 11.713 2.693 1.00 0.00 O ATOM 254 CB PRO A 15 -4.462 10.753 5.643 1.00 0.00 C ATOM 255 CG PRO A 15 -3.686 9.790 4.811 1.00 0.00 C ATOM 256 CD PRO A 15 -4.697 8.797 4.301 1.00 0.00 C ATOM 0 HA PRO A 15 -6.610 11.154 5.611 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -3.958 11.717 5.710 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -4.586 10.387 6.662 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -3.184 10.298 3.987 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -2.913 9.296 5.400 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -4.450 8.455 3.296 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -4.744 7.912 4.936 1.00 0.00 H new ATOM 264 N GLU A 16 -6.110 13.186 4.308 1.00 0.00 N ATOM 265 CA GLU A 16 -6.165 14.324 3.405 1.00 0.00 C ATOM 266 C GLU A 16 -4.819 14.511 2.703 1.00 0.00 C ATOM 267 O GLU A 16 -3.769 14.457 3.342 1.00 0.00 O ATOM 268 CB GLU A 16 -6.554 15.594 4.165 1.00 0.00 C ATOM 269 CG GLU A 16 -6.666 16.838 3.295 1.00 0.00 C ATOM 270 CD GLU A 16 -7.079 18.036 4.104 1.00 0.00 C ATOM 271 OE1 GLU A 16 -7.283 17.889 5.285 1.00 0.00 O ATOM 272 OE2 GLU A 16 -7.082 19.118 3.566 1.00 0.00 O ATOM 0 H GLU A 16 -6.324 13.403 5.282 1.00 0.00 H new ATOM 0 HA GLU A 16 -6.926 14.130 2.649 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -7.509 15.427 4.663 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -5.815 15.777 4.945 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -5.708 17.035 2.813 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -7.393 16.665 2.501 1.00 0.00 H new ATOM 280 N GLY A 17 -4.893 14.729 1.398 1.00 0.00 N ATOM 281 CA GLY A 17 -3.701 15.008 0.617 1.00 0.00 C ATOM 282 C GLY A 17 -3.173 13.738 -0.052 1.00 0.00 C ATOM 283 O GLY A 17 -2.416 13.810 -1.019 1.00 0.00 O ATOM 0 H GLY A 17 -5.761 14.718 0.862 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.927 15.756 -0.143 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -2.930 15.431 1.262 1.00 0.00 H new ATOM 287 N LYS A 18 -3.592 12.605 0.490 1.00 0.00 N ATOM 288 CA LYS A 18 -3.219 11.320 -0.079 1.00 0.00 C ATOM 289 C LYS A 18 -4.268 10.898 -1.108 1.00 0.00 C ATOM 290 O LYS A 18 -5.431 11.289 -1.013 1.00 0.00 O ATOM 291 CB LYS A 18 -3.079 10.261 1.017 1.00 0.00 C ATOM 292 CG LYS A 18 -1.868 10.447 1.920 1.00 0.00 C ATOM 293 CD LYS A 18 -1.837 11.843 2.524 1.00 0.00 C ATOM 294 CE LYS A 18 -0.651 12.015 3.462 1.00 0.00 C ATOM 295 NZ LYS A 18 -0.605 13.379 4.055 1.00 0.00 N ATOM 0 H LYS A 18 -4.186 12.549 1.317 1.00 0.00 H new ATOM 0 HA LYS A 18 -2.252 11.416 -0.573 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.980 10.270 1.631 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.021 9.278 0.550 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.889 9.704 2.717 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.956 10.276 1.348 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -1.783 12.585 1.727 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.763 12.026 3.069 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.709 11.274 4.260 1.00 0.00 H new ATOM 0 HE3 LYS A 18 0.273 11.825 2.917 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 0.217 13.455 4.687 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.524 14.085 3.296 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.476 13.552 4.597 1.00 0.00 H new ATOM 308 N ASN A 19 -3.819 10.105 -2.071 1.00 0.00 N ATOM 309 CA ASN A 19 -4.613 9.852 -3.262 1.00 0.00 C ATOM 310 C ASN A 19 -4.219 8.497 -3.854 1.00 0.00 C ATOM 311 O ASN A 19 -5.027 7.845 -4.513 1.00 0.00 O ATOM 312 CB ASN A 19 -4.455 10.958 -4.289 1.00 0.00 C ATOM 313 CG ASN A 19 -5.278 10.751 -5.531 1.00 0.00 C ATOM 314 OD1 ASN A 19 -5.034 9.826 -6.315 1.00 0.00 O ATOM 315 ND2 ASN A 19 -6.198 11.655 -5.756 1.00 0.00 N ATOM 0 H ASN A 19 -2.917 9.630 -2.051 1.00 0.00 H new ATOM 0 HA ASN A 19 -5.665 9.832 -2.979 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -4.734 11.908 -3.833 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -3.404 11.035 -4.569 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -6.753 11.616 -6.611 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -6.360 12.398 -5.076 1.00 0.00 H new ATOM 322 N LEU A 20 -2.977 8.114 -3.597 1.00 0.00 N ATOM 323 CA LEU A 20 -2.468 6.845 -4.090 1.00 0.00 C ATOM 324 C LEU A 20 -2.687 5.765 -3.030 1.00 0.00 C ATOM 325 O LEU A 20 -2.778 6.067 -1.841 1.00 0.00 O ATOM 326 CB LEU A 20 -1.011 6.988 -4.533 1.00 0.00 C ATOM 327 CG LEU A 20 -0.710 8.147 -5.484 1.00 0.00 C ATOM 328 CD1 LEU A 20 0.757 8.131 -5.922 1.00 0.00 C ATOM 329 CD2 LEU A 20 -1.663 8.135 -6.681 1.00 0.00 C ATOM 0 H LEU A 20 -2.308 8.660 -3.054 1.00 0.00 H new ATOM 0 HA LEU A 20 -3.017 6.534 -4.979 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -0.391 7.104 -3.644 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.706 6.060 -5.016 1.00 0.00 H new ATOM 0 HG LEU A 20 -0.877 9.081 -4.947 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.944 8.966 -6.598 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.399 8.222 -5.046 1.00 0.00 H new ATOM 0 HD13 LEU A 20 0.973 7.194 -6.434 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -1.428 8.969 -7.342 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -1.551 7.198 -7.226 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -2.690 8.229 -6.329 1.00 0.00 H new ATOM 341 N CYS A 21 -2.761 4.527 -3.497 1.00 0.00 N ATOM 342 CA CYS A 21 -2.737 3.386 -2.598 1.00 0.00 C ATOM 343 C CYS A 21 -1.401 2.662 -2.777 1.00 0.00 C ATOM 344 O CYS A 21 -0.936 2.475 -3.900 1.00 0.00 O ATOM 345 CB CYS A 21 -3.927 2.453 -2.838 1.00 0.00 C ATOM 346 SG CYS A 21 -5.566 3.213 -2.556 1.00 0.00 S ATOM 0 H CYS A 21 -2.838 4.289 -4.486 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.829 3.729 -1.567 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.883 2.088 -3.864 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.828 1.585 -2.186 1.00 0.00 H new ATOM 351 N TYR A 22 -0.819 2.275 -1.652 1.00 0.00 N ATOM 352 CA TYR A 22 0.474 1.612 -1.665 1.00 0.00 C ATOM 353 C TYR A 22 0.399 0.249 -0.971 1.00 0.00 C ATOM 354 O TYR A 22 -0.420 0.051 -0.074 1.00 0.00 O ATOM 355 CB TYR A 22 1.529 2.493 -0.994 1.00 0.00 C ATOM 356 CG TYR A 22 1.476 2.472 0.518 1.00 0.00 C ATOM 357 CD1 TYR A 22 2.154 1.502 1.242 1.00 0.00 C ATOM 358 CD2 TYR A 22 0.747 3.422 1.217 1.00 0.00 C ATOM 359 CE1 TYR A 22 2.108 1.477 2.621 1.00 0.00 C ATOM 360 CE2 TYR A 22 0.694 3.408 2.597 1.00 0.00 C ATOM 361 CZ TYR A 22 1.376 2.434 3.297 1.00 0.00 C ATOM 362 OH TYR A 22 1.327 2.416 4.671 1.00 0.00 O ATOM 0 H TYR A 22 -1.220 2.408 -0.724 1.00 0.00 H new ATOM 0 HA TYR A 22 0.761 1.448 -2.704 1.00 0.00 H new ATOM 0 HB2 TYR A 22 2.518 2.168 -1.317 1.00 0.00 H new ATOM 0 HB3 TYR A 22 1.402 3.520 -1.338 1.00 0.00 H new ATOM 0 HD1 TYR A 22 2.728 0.753 0.717 1.00 0.00 H new ATOM 0 HD2 TYR A 22 0.211 4.186 0.673 1.00 0.00 H new ATOM 0 HE1 TYR A 22 2.641 0.714 3.169 1.00 0.00 H new ATOM 0 HE2 TYR A 22 0.122 4.156 3.126 1.00 0.00 H new ATOM 0 HH TYR A 22 0.771 3.158 4.988 1.00 0.00 H new ATOM 372 N LYS A 23 1.264 -0.651 -1.412 1.00 0.00 N ATOM 373 CA LYS A 23 1.459 -1.908 -0.708 1.00 0.00 C ATOM 374 C LYS A 23 2.958 -2.160 -0.533 1.00 0.00 C ATOM 375 O LYS A 23 3.761 -1.759 -1.372 1.00 0.00 O ATOM 376 CB LYS A 23 0.798 -3.064 -1.462 1.00 0.00 C ATOM 377 CG LYS A 23 1.317 -3.269 -2.879 1.00 0.00 C ATOM 378 CD LYS A 23 0.698 -4.501 -3.521 1.00 0.00 C ATOM 379 CE LYS A 23 -0.810 -4.530 -3.325 1.00 0.00 C ATOM 380 NZ LYS A 23 -1.438 -5.693 -4.010 1.00 0.00 N ATOM 0 H LYS A 23 1.838 -0.536 -2.247 1.00 0.00 H new ATOM 0 HA LYS A 23 0.989 -1.845 0.273 1.00 0.00 H new ATOM 0 HB2 LYS A 23 0.948 -3.984 -0.896 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -0.277 -2.887 -1.504 1.00 0.00 H new ATOM 0 HG2 LYS A 23 1.091 -2.390 -3.482 1.00 0.00 H new ATOM 0 HG3 LYS A 23 2.402 -3.372 -2.860 1.00 0.00 H new ATOM 0 HD2 LYS A 23 0.928 -4.513 -4.586 1.00 0.00 H new ATOM 0 HD3 LYS A 23 1.140 -5.399 -3.089 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -1.037 -4.571 -2.260 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -1.243 -3.606 -3.708 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -2.455 -5.516 -4.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -0.995 -5.828 -4.941 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -1.303 -6.549 -3.435 1.00 0.00 H new ATOM 393 N MET A 24 3.288 -2.827 0.565 1.00 0.00 N ATOM 394 CA MET A 24 4.681 -3.073 0.898 1.00 0.00 C ATOM 395 C MET A 24 5.012 -4.564 0.807 1.00 0.00 C ATOM 396 O MET A 24 4.214 -5.406 1.212 1.00 0.00 O ATOM 397 CB MET A 24 4.986 -2.544 2.299 1.00 0.00 C ATOM 398 CG MET A 24 4.854 -1.035 2.444 1.00 0.00 C ATOM 399 SD MET A 24 5.135 -0.472 4.135 1.00 0.00 S ATOM 400 CE MET A 24 6.799 -1.070 4.418 1.00 0.00 C ATOM 0 H MET A 24 2.616 -3.204 1.233 1.00 0.00 H new ATOM 0 HA MET A 24 5.305 -2.545 0.176 1.00 0.00 H new ATOM 0 HB2 MET A 24 4.314 -3.025 3.010 1.00 0.00 H new ATOM 0 HB3 MET A 24 6.000 -2.836 2.571 1.00 0.00 H new ATOM 0 HG2 MET A 24 5.566 -0.546 1.779 1.00 0.00 H new ATOM 0 HG3 MET A 24 3.858 -0.729 2.124 1.00 0.00 H new ATOM 0 HE1 MET A 24 7.260 -0.496 5.222 1.00 0.00 H new ATOM 0 HE2 MET A 24 6.765 -2.123 4.698 1.00 0.00 H new ATOM 0 HE3 MET A 24 7.387 -0.956 3.507 1.00 0.00 H new ATOM 410 N PHE A 25 6.190 -4.843 0.269 1.00 0.00 N ATOM 411 CA PHE A 25 6.690 -6.207 0.231 1.00 0.00 C ATOM 412 C PHE A 25 7.963 -6.348 1.070 1.00 0.00 C ATOM 413 O PHE A 25 8.589 -5.351 1.427 1.00 0.00 O ATOM 414 CB PHE A 25 6.955 -6.636 -1.213 1.00 0.00 C ATOM 415 CG PHE A 25 5.721 -6.673 -2.070 1.00 0.00 C ATOM 416 CD1 PHE A 25 5.253 -5.522 -2.685 1.00 0.00 C ATOM 417 CD2 PHE A 25 5.028 -7.858 -2.261 1.00 0.00 C ATOM 418 CE1 PHE A 25 4.118 -5.555 -3.474 1.00 0.00 C ATOM 419 CE2 PHE A 25 3.894 -7.895 -3.051 1.00 0.00 C ATOM 420 CZ PHE A 25 3.438 -6.741 -3.657 1.00 0.00 C ATOM 0 H PHE A 25 6.812 -4.148 -0.144 1.00 0.00 H new ATOM 0 HA PHE A 25 5.928 -6.860 0.658 1.00 0.00 H new ATOM 0 HB2 PHE A 25 7.676 -5.951 -1.659 1.00 0.00 H new ATOM 0 HB3 PHE A 25 7.414 -7.625 -1.210 1.00 0.00 H new ATOM 0 HD1 PHE A 25 5.780 -4.590 -2.546 1.00 0.00 H new ATOM 0 HD2 PHE A 25 5.378 -8.763 -1.787 1.00 0.00 H new ATOM 0 HE1 PHE A 25 3.764 -4.651 -3.947 1.00 0.00 H new ATOM 0 HE2 PHE A 25 3.365 -8.826 -3.194 1.00 0.00 H new ATOM 0 HZ PHE A 25 2.551 -6.767 -4.273 1.00 0.00 H new ATOM 430 N MET A 26 8.307 -7.594 1.360 1.00 0.00 N ATOM 431 CA MET A 26 9.638 -7.907 1.852 1.00 0.00 C ATOM 432 C MET A 26 10.374 -8.837 0.885 1.00 0.00 C ATOM 433 O MET A 26 9.772 -9.741 0.308 1.00 0.00 O ATOM 434 CB MET A 26 9.550 -8.540 3.240 1.00 0.00 C ATOM 435 CG MET A 26 8.968 -7.629 4.311 1.00 0.00 C ATOM 436 SD MET A 26 8.888 -8.422 5.930 1.00 0.00 S ATOM 437 CE MET A 26 8.199 -7.100 6.921 1.00 0.00 C ATOM 0 H MET A 26 7.687 -8.399 1.264 1.00 0.00 H new ATOM 0 HA MET A 26 10.205 -6.979 1.924 1.00 0.00 H new ATOM 0 HB2 MET A 26 8.941 -9.442 3.177 1.00 0.00 H new ATOM 0 HB3 MET A 26 10.548 -8.851 3.548 1.00 0.00 H new ATOM 0 HG2 MET A 26 9.574 -6.726 4.383 1.00 0.00 H new ATOM 0 HG3 MET A 26 7.967 -7.318 4.013 1.00 0.00 H new ATOM 0 HE1 MET A 26 8.380 -7.304 7.976 1.00 0.00 H new ATOM 0 HE2 MET A 26 8.671 -6.156 6.647 1.00 0.00 H new ATOM 0 HE3 MET A 26 7.126 -7.034 6.744 1.00 0.00 H new ATOM 447 N MET A 27 11.665 -8.582 0.737 1.00 0.00 N ATOM 448 CA MET A 27 12.454 -9.277 -0.264 1.00 0.00 C ATOM 449 C MET A 27 12.200 -10.785 -0.214 1.00 0.00 C ATOM 450 O MET A 27 12.278 -11.464 -1.235 1.00 0.00 O ATOM 451 CB MET A 27 13.938 -8.979 -0.060 1.00 0.00 C ATOM 452 CG MET A 27 14.372 -7.594 -0.519 1.00 0.00 C ATOM 453 SD MET A 27 14.097 -7.329 -2.282 1.00 0.00 S ATOM 454 CE MET A 27 15.302 -8.451 -2.985 1.00 0.00 C ATOM 0 H MET A 27 12.184 -7.903 1.294 1.00 0.00 H new ATOM 0 HA MET A 27 12.153 -8.918 -1.248 1.00 0.00 H new ATOM 0 HB2 MET A 27 14.176 -9.088 0.998 1.00 0.00 H new ATOM 0 HB3 MET A 27 14.523 -9.726 -0.597 1.00 0.00 H new ATOM 0 HG2 MET A 27 13.826 -6.840 0.047 1.00 0.00 H new ATOM 0 HG3 MET A 27 15.430 -7.456 -0.295 1.00 0.00 H new ATOM 0 HE1 MET A 27 15.446 -8.216 -4.040 1.00 0.00 H new ATOM 0 HE2 MET A 27 16.250 -8.345 -2.457 1.00 0.00 H new ATOM 0 HE3 MET A 27 14.945 -9.476 -2.887 1.00 0.00 H new ATOM 464 N SER A 28 11.899 -11.262 0.984 1.00 0.00 N ATOM 465 CA SER A 28 11.445 -12.634 1.153 1.00 0.00 C ATOM 466 C SER A 28 10.135 -12.846 0.391 1.00 0.00 C ATOM 467 O SER A 28 10.127 -13.446 -0.681 1.00 0.00 O ATOM 468 CB SER A 28 11.272 -12.954 2.625 1.00 0.00 C ATOM 469 OG SER A 28 10.827 -14.268 2.828 1.00 0.00 O ATOM 0 H SER A 28 11.960 -10.724 1.848 1.00 0.00 H new ATOM 0 HA SER A 28 12.196 -13.311 0.746 1.00 0.00 H new ATOM 0 HB2 SER A 28 12.221 -12.809 3.142 1.00 0.00 H new ATOM 0 HB3 SER A 28 10.559 -12.258 3.066 1.00 0.00 H new ATOM 0 HG SER A 28 10.730 -14.436 3.789 1.00 0.00 H new ATOM 475 N ASP A 29 9.059 -12.344 0.977 1.00 0.00 N ATOM 476 CA ASP A 29 7.732 -12.575 0.431 1.00 0.00 C ATOM 477 C ASP A 29 7.414 -11.493 -0.602 1.00 0.00 C ATOM 478 O ASP A 29 6.769 -10.494 -0.283 1.00 0.00 O ATOM 479 CB ASP A 29 6.681 -12.590 1.543 1.00 0.00 C ATOM 480 CG ASP A 29 5.280 -12.969 1.079 1.00 0.00 C ATOM 481 OD1 ASP A 29 5.124 -13.287 -0.076 1.00 0.00 O ATOM 482 OD2 ASP A 29 4.413 -13.090 1.911 1.00 0.00 O ATOM 0 H ASP A 29 9.078 -11.778 1.825 1.00 0.00 H new ATOM 0 HA ASP A 29 7.711 -13.550 -0.055 1.00 0.00 H new ATOM 0 HB2 ASP A 29 6.997 -13.291 2.316 1.00 0.00 H new ATOM 0 HB3 ASP A 29 6.643 -11.603 2.004 1.00 0.00 H new ATOM 488 N LEU A 30 7.879 -11.727 -1.821 1.00 0.00 N ATOM 489 CA LEU A 30 7.558 -10.843 -2.927 1.00 0.00 C ATOM 490 C LEU A 30 6.141 -11.143 -3.420 1.00 0.00 C ATOM 491 O LEU A 30 5.524 -10.315 -4.088 1.00 0.00 O ATOM 492 CB LEU A 30 8.580 -11.005 -4.059 1.00 0.00 C ATOM 493 CG LEU A 30 9.810 -10.094 -3.962 1.00 0.00 C ATOM 494 CD1 LEU A 30 9.839 -9.396 -2.610 1.00 0.00 C ATOM 495 CD2 LEU A 30 11.071 -10.919 -4.171 1.00 0.00 C ATOM 0 H LEU A 30 8.476 -12.517 -2.066 1.00 0.00 H new ATOM 0 HA LEU A 30 7.602 -9.808 -2.588 1.00 0.00 H new ATOM 0 HB2 LEU A 30 8.916 -12.042 -4.078 1.00 0.00 H new ATOM 0 HB3 LEU A 30 8.080 -10.814 -5.009 1.00 0.00 H new ATOM 0 HG LEU A 30 9.758 -9.330 -4.738 1.00 0.00 H new ATOM 0 HD11 LEU A 30 10.716 -8.752 -2.552 1.00 0.00 H new ATOM 0 HD12 LEU A 30 8.938 -8.794 -2.492 1.00 0.00 H new ATOM 0 HD13 LEU A 30 9.883 -10.142 -1.816 1.00 0.00 H new ATOM 0 HD21 LEU A 30 11.945 -10.271 -4.102 1.00 0.00 H new ATOM 0 HD22 LEU A 30 11.131 -11.692 -3.405 1.00 0.00 H new ATOM 0 HD23 LEU A 30 11.042 -11.385 -5.156 1.00 0.00 H new ATOM 507 N THR A 31 5.665 -12.329 -3.071 1.00 0.00 N ATOM 508 CA THR A 31 4.412 -12.824 -3.616 1.00 0.00 C ATOM 509 C THR A 31 3.231 -12.064 -3.008 1.00 0.00 C ATOM 510 O THR A 31 2.318 -11.652 -3.723 1.00 0.00 O ATOM 511 CB THR A 31 4.240 -14.331 -3.358 1.00 0.00 C ATOM 512 OG1 THR A 31 5.319 -15.050 -3.969 1.00 0.00 O ATOM 513 CG2 THR A 31 2.920 -14.823 -3.933 1.00 0.00 C ATOM 0 H THR A 31 6.125 -12.962 -2.417 1.00 0.00 H new ATOM 0 HA THR A 31 4.436 -12.661 -4.693 1.00 0.00 H new ATOM 0 HB THR A 31 4.243 -14.502 -2.282 1.00 0.00 H new ATOM 0 HG1 THR A 31 5.209 -16.009 -3.802 1.00 0.00 H new ATOM 0 HG21 THR A 31 2.815 -15.891 -3.741 1.00 0.00 H new ATOM 0 HG22 THR A 31 2.096 -14.287 -3.462 1.00 0.00 H new ATOM 0 HG23 THR A 31 2.902 -14.644 -5.008 1.00 0.00 H new ATOM 521 N ILE A 32 3.284 -11.902 -1.694 1.00 0.00 N ATOM 522 CA ILE A 32 2.181 -11.296 -0.968 1.00 0.00 C ATOM 523 C ILE A 32 2.704 -10.118 -0.144 1.00 0.00 C ATOM 524 O ILE A 32 3.630 -10.273 0.651 1.00 0.00 O ATOM 525 CB ILE A 32 1.478 -12.306 -0.043 1.00 0.00 C ATOM 526 CG1 ILE A 32 0.811 -13.411 -0.867 1.00 0.00 C ATOM 527 CG2 ILE A 32 0.456 -11.602 0.836 1.00 0.00 C ATOM 528 CD1 ILE A 32 -0.296 -12.914 -1.769 1.00 0.00 C ATOM 0 H ILE A 32 4.075 -12.180 -1.113 1.00 0.00 H new ATOM 0 HA ILE A 32 1.447 -10.951 -1.696 1.00 0.00 H new ATOM 0 HB ILE A 32 2.227 -12.764 0.603 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.568 -13.906 -1.475 1.00 0.00 H new ATOM 0 HG13 ILE A 32 0.406 -14.162 -0.190 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -0.031 -12.331 1.483 1.00 0.00 H new ATOM 0 HG22 ILE A 32 0.957 -10.852 1.448 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -0.292 -11.118 0.208 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -0.720 -13.753 -2.320 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -1.074 -12.445 -1.166 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.107 -12.185 -2.472 1.00 0.00 H new ATOM 540 N PRO A 33 2.074 -8.935 -0.370 1.00 0.00 N ATOM 541 CA PRO A 33 2.450 -7.735 0.357 1.00 0.00 C ATOM 542 C PRO A 33 2.013 -7.821 1.820 1.00 0.00 C ATOM 543 O PRO A 33 1.110 -8.584 2.160 1.00 0.00 O ATOM 544 CB PRO A 33 1.740 -6.607 -0.396 1.00 0.00 C ATOM 545 CG PRO A 33 0.547 -7.259 -1.006 1.00 0.00 C ATOM 546 CD PRO A 33 0.993 -8.653 -1.362 1.00 0.00 C ATOM 0 HA PRO A 33 3.528 -7.579 0.395 1.00 0.00 H new ATOM 0 HB2 PRO A 33 1.451 -5.801 0.278 1.00 0.00 H new ATOM 0 HB3 PRO A 33 2.386 -6.170 -1.157 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -0.290 -7.280 -0.308 1.00 0.00 H new ATOM 0 HG3 PRO A 33 0.211 -6.716 -1.889 1.00 0.00 H new ATOM 0 HD2 PRO A 33 0.176 -9.370 -1.280 1.00 0.00 H new ATOM 0 HD3 PRO A 33 1.363 -8.707 -2.386 1.00 0.00 H new ATOM 554 N VAL A 34 2.672 -7.025 2.651 1.00 0.00 N ATOM 555 CA VAL A 34 2.649 -7.254 4.084 1.00 0.00 C ATOM 556 C VAL A 34 1.966 -6.071 4.775 1.00 0.00 C ATOM 557 O VAL A 34 1.510 -6.189 5.911 1.00 0.00 O ATOM 558 CB VAL A 34 4.065 -7.446 4.658 1.00 0.00 C ATOM 559 CG1 VAL A 34 4.753 -8.630 3.995 1.00 0.00 C ATOM 560 CG2 VAL A 34 4.890 -6.181 4.474 1.00 0.00 C ATOM 0 H VAL A 34 3.225 -6.220 2.357 1.00 0.00 H new ATOM 0 HA VAL A 34 2.092 -8.172 4.270 1.00 0.00 H new ATOM 0 HB VAL A 34 3.979 -7.650 5.725 1.00 0.00 H new ATOM 0 HG11 VAL A 34 5.752 -8.751 4.413 1.00 0.00 H new ATOM 0 HG12 VAL A 34 4.173 -9.535 4.174 1.00 0.00 H new ATOM 0 HG13 VAL A 34 4.827 -8.454 2.922 1.00 0.00 H new ATOM 0 HG21 VAL A 34 5.888 -6.334 4.885 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.967 -5.948 3.412 1.00 0.00 H new ATOM 0 HG23 VAL A 34 4.407 -5.353 4.993 1.00 0.00 H new ATOM 570 N LYS A 35 1.918 -4.958 4.058 1.00 0.00 N ATOM 571 CA LYS A 35 1.238 -3.775 4.559 1.00 0.00 C ATOM 572 C LYS A 35 0.632 -3.006 3.385 1.00 0.00 C ATOM 573 O LYS A 35 1.205 -2.970 2.298 1.00 0.00 O ATOM 574 CB LYS A 35 2.200 -2.886 5.349 1.00 0.00 C ATOM 575 CG LYS A 35 2.613 -3.451 6.700 1.00 0.00 C ATOM 576 CD LYS A 35 3.248 -2.383 7.578 1.00 0.00 C ATOM 577 CE LYS A 35 2.197 -1.457 8.171 1.00 0.00 C ATOM 578 NZ LYS A 35 2.776 -0.536 9.186 1.00 0.00 N ATOM 0 H LYS A 35 2.338 -4.850 3.135 1.00 0.00 H new ATOM 0 HA LYS A 35 0.442 -4.082 5.237 1.00 0.00 H new ATOM 0 HB2 LYS A 35 3.095 -2.718 4.750 1.00 0.00 H new ATOM 0 HB3 LYS A 35 1.733 -1.913 5.503 1.00 0.00 H new ATOM 0 HG2 LYS A 35 1.741 -3.867 7.204 1.00 0.00 H new ATOM 0 HG3 LYS A 35 3.317 -4.270 6.554 1.00 0.00 H new ATOM 0 HD2 LYS A 35 3.812 -2.858 8.381 1.00 0.00 H new ATOM 0 HD3 LYS A 35 3.958 -1.801 6.990 1.00 0.00 H new ATOM 0 HE2 LYS A 35 1.736 -0.874 7.374 1.00 0.00 H new ATOM 0 HE3 LYS A 35 1.407 -2.052 8.630 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 2.027 0.078 9.565 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 3.194 -1.091 9.960 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 3.512 0.050 8.743 1.00 0.00 H new ATOM 591 N ARG A 36 -0.523 -2.409 3.643 1.00 0.00 N ATOM 592 CA ARG A 36 -1.200 -1.617 2.629 1.00 0.00 C ATOM 593 C ARG A 36 -1.905 -0.422 3.273 1.00 0.00 C ATOM 594 O ARG A 36 -2.405 -0.521 4.393 1.00 0.00 O ATOM 595 CB ARG A 36 -2.154 -2.453 1.788 1.00 0.00 C ATOM 596 CG ARG A 36 -1.492 -3.547 0.966 1.00 0.00 C ATOM 597 CD ARG A 36 -1.534 -4.893 1.591 1.00 0.00 C ATOM 598 NE ARG A 36 -2.871 -5.440 1.754 1.00 0.00 N ATOM 599 CZ ARG A 36 -3.492 -6.223 0.852 1.00 0.00 C ATOM 600 NH1 ARG A 36 -2.920 -6.523 -0.293 1.00 0.00 N ATOM 601 NH2 ARG A 36 -4.706 -6.663 1.136 1.00 0.00 N ATOM 0 H ARG A 36 -1.007 -2.458 4.539 1.00 0.00 H new ATOM 0 HA ARG A 36 -0.444 -1.237 1.942 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -2.891 -2.910 2.448 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -2.697 -1.790 1.114 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -1.978 -3.597 -0.009 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -0.452 -3.274 0.790 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -0.945 -5.580 0.983 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -1.055 -4.841 2.569 1.00 0.00 H new ATOM 0 HE ARG A 36 -3.374 -5.215 2.612 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -1.991 -6.161 -0.509 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -3.405 -7.118 -0.965 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -5.147 -6.407 2.019 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -5.201 -7.258 0.472 1.00 0.00 H new ATOM 614 N GLY A 37 -1.923 0.681 2.537 1.00 0.00 N ATOM 615 CA GLY A 37 -2.529 1.904 3.036 1.00 0.00 C ATOM 616 C GLY A 37 -2.569 2.978 1.950 1.00 0.00 C ATOM 617 O GLY A 37 -2.395 2.678 0.769 1.00 0.00 O ATOM 0 H GLY A 37 -1.528 0.753 1.599 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -3.541 1.697 3.385 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -1.965 2.270 3.894 1.00 0.00 H new ATOM 621 N CYS A 38 -2.801 4.208 2.385 1.00 0.00 N ATOM 622 CA CYS A 38 -2.858 5.330 1.464 1.00 0.00 C ATOM 623 C CYS A 38 -1.535 6.091 1.552 1.00 0.00 C ATOM 624 O CYS A 38 -0.849 6.034 2.571 1.00 0.00 O ATOM 625 CB CYS A 38 -4.018 6.168 2.002 1.00 0.00 C ATOM 626 SG CYS A 38 -5.626 5.339 1.959 1.00 0.00 S ATOM 0 H CYS A 38 -2.952 4.452 3.364 1.00 0.00 H new ATOM 0 HA CYS A 38 -3.004 5.056 0.419 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.798 6.452 3.031 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.083 7.089 1.423 1.00 0.00 H new ATOM 631 N ILE A 39 -1.217 6.787 0.470 1.00 0.00 N ATOM 632 CA ILE A 39 -0.121 7.742 0.490 1.00 0.00 C ATOM 633 C ILE A 39 -0.288 8.725 -0.671 1.00 0.00 C ATOM 634 O ILE A 39 -1.018 8.452 -1.622 1.00 0.00 O ATOM 635 CB ILE A 39 1.249 7.048 0.391 1.00 0.00 C ATOM 636 CG1 ILE A 39 2.370 8.020 0.771 1.00 0.00 C ATOM 637 CG2 ILE A 39 1.467 6.500 -1.010 1.00 0.00 C ATOM 638 CD1 ILE A 39 3.642 7.340 1.224 1.00 0.00 C ATOM 0 H ILE A 39 -1.699 6.709 -0.426 1.00 0.00 H new ATOM 0 HA ILE A 39 -0.152 8.272 1.442 1.00 0.00 H new ATOM 0 HB ILE A 39 1.266 6.214 1.092 1.00 0.00 H new ATOM 0 HG12 ILE A 39 2.594 8.654 -0.087 1.00 0.00 H new ATOM 0 HG13 ILE A 39 2.016 8.674 1.567 1.00 0.00 H new ATOM 0 HG21 ILE A 39 2.440 6.012 -1.063 1.00 0.00 H new ATOM 0 HG22 ILE A 39 0.686 5.777 -1.243 1.00 0.00 H new ATOM 0 HG23 ILE A 39 1.431 7.317 -1.730 1.00 0.00 H new ATOM 0 HD11 ILE A 39 4.388 8.094 1.476 1.00 0.00 H new ATOM 0 HD12 ILE A 39 3.435 6.728 2.102 1.00 0.00 H new ATOM 0 HD13 ILE A 39 4.022 6.707 0.422 1.00 0.00 H new ATOM 650 N ASP A 40 0.402 9.851 -0.553 1.00 0.00 N ATOM 651 CA ASP A 40 0.328 10.884 -1.572 1.00 0.00 C ATOM 652 C ASP A 40 1.411 10.636 -2.626 1.00 0.00 C ATOM 653 O ASP A 40 1.129 10.636 -3.823 1.00 0.00 O ATOM 654 CB ASP A 40 0.484 12.275 -0.952 1.00 0.00 C ATOM 655 CG ASP A 40 1.701 12.427 -0.048 1.00 0.00 C ATOM 656 OD1 ASP A 40 2.316 11.434 0.260 1.00 0.00 O ATOM 657 OD2 ASP A 40 2.097 13.541 0.197 1.00 0.00 O ATOM 0 H ASP A 40 1.015 10.070 0.233 1.00 0.00 H new ATOM 0 HA ASP A 40 -0.652 10.843 -2.048 1.00 0.00 H new ATOM 0 HB2 ASP A 40 0.547 13.012 -1.753 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -0.412 12.506 -0.376 1.00 0.00 H new ATOM 663 N VAL A 41 2.626 10.428 -2.139 1.00 0.00 N ATOM 664 CA VAL A 41 3.760 10.220 -3.023 1.00 0.00 C ATOM 665 C VAL A 41 4.296 8.801 -2.831 1.00 0.00 C ATOM 666 O VAL A 41 4.561 8.380 -1.706 1.00 0.00 O ATOM 667 CB VAL A 41 4.884 11.241 -2.766 1.00 0.00 C ATOM 668 CG1 VAL A 41 6.054 10.993 -3.707 1.00 0.00 C ATOM 669 CG2 VAL A 41 4.362 12.660 -2.929 1.00 0.00 C ATOM 0 H VAL A 41 2.849 10.399 -1.144 1.00 0.00 H new ATOM 0 HA VAL A 41 3.419 10.359 -4.049 1.00 0.00 H new ATOM 0 HB VAL A 41 5.233 11.118 -1.741 1.00 0.00 H new ATOM 0 HG11 VAL A 41 6.839 11.723 -3.512 1.00 0.00 H new ATOM 0 HG12 VAL A 41 6.445 9.988 -3.545 1.00 0.00 H new ATOM 0 HG13 VAL A 41 5.717 11.089 -4.739 1.00 0.00 H new ATOM 0 HG21 VAL A 41 5.170 13.368 -2.744 1.00 0.00 H new ATOM 0 HG22 VAL A 41 3.986 12.795 -3.943 1.00 0.00 H new ATOM 0 HG23 VAL A 41 3.555 12.835 -2.217 1.00 0.00 H new ATOM 679 N CYS A 42 4.442 8.101 -3.948 1.00 0.00 N ATOM 680 CA CYS A 42 4.865 6.711 -3.911 1.00 0.00 C ATOM 681 C CYS A 42 6.333 6.670 -3.482 1.00 0.00 C ATOM 682 O CYS A 42 7.192 7.262 -4.135 1.00 0.00 O ATOM 683 CB CYS A 42 4.643 6.016 -5.255 1.00 0.00 C ATOM 684 SG CYS A 42 5.050 4.232 -5.273 1.00 0.00 S ATOM 0 H CYS A 42 4.275 8.471 -4.884 1.00 0.00 H new ATOM 0 HA CYS A 42 4.260 6.162 -3.190 1.00 0.00 H new ATOM 0 HB2 CYS A 42 3.599 6.139 -5.544 1.00 0.00 H new ATOM 0 HB3 CYS A 42 5.245 6.519 -6.012 1.00 0.00 H new ATOM 689 N PRO A 43 6.584 5.945 -2.359 1.00 0.00 N ATOM 690 CA PRO A 43 7.929 5.838 -1.821 1.00 0.00 C ATOM 691 C PRO A 43 8.805 4.950 -2.707 1.00 0.00 C ATOM 692 O PRO A 43 8.342 3.933 -3.223 1.00 0.00 O ATOM 693 CB PRO A 43 7.723 5.244 -0.424 1.00 0.00 C ATOM 694 CG PRO A 43 6.441 4.492 -0.524 1.00 0.00 C ATOM 695 CD PRO A 43 5.593 5.275 -1.491 1.00 0.00 C ATOM 0 HA PRO A 43 8.451 6.794 -1.781 1.00 0.00 H new ATOM 0 HB2 PRO A 43 8.548 4.588 -0.146 1.00 0.00 H new ATOM 0 HB3 PRO A 43 7.667 6.024 0.335 1.00 0.00 H new ATOM 0 HG2 PRO A 43 6.608 3.476 -0.882 1.00 0.00 H new ATOM 0 HG3 PRO A 43 5.956 4.412 0.449 1.00 0.00 H new ATOM 0 HD2 PRO A 43 4.933 4.624 -2.064 1.00 0.00 H new ATOM 0 HD3 PRO A 43 4.959 5.996 -0.975 1.00 0.00 H new ATOM 703 N LYS A 44 10.054 5.364 -2.856 1.00 0.00 N ATOM 704 CA LYS A 44 10.992 4.632 -3.690 1.00 0.00 C ATOM 705 C LYS A 44 11.326 3.296 -3.024 1.00 0.00 C ATOM 706 O LYS A 44 11.199 3.156 -1.809 1.00 0.00 O ATOM 707 CB LYS A 44 12.262 5.451 -3.931 1.00 0.00 C ATOM 708 CG LYS A 44 12.050 6.714 -4.755 1.00 0.00 C ATOM 709 CD LYS A 44 13.354 7.470 -4.953 1.00 0.00 C ATOM 710 CE LYS A 44 13.151 8.710 -5.811 1.00 0.00 C ATOM 711 NZ LYS A 44 14.420 9.462 -6.011 1.00 0.00 N ATOM 0 H LYS A 44 10.439 6.198 -2.413 1.00 0.00 H new ATOM 0 HA LYS A 44 10.533 4.443 -4.661 1.00 0.00 H new ATOM 0 HB2 LYS A 44 12.689 5.728 -2.967 1.00 0.00 H new ATOM 0 HB3 LYS A 44 12.995 4.822 -4.435 1.00 0.00 H new ATOM 0 HG2 LYS A 44 11.629 6.451 -5.725 1.00 0.00 H new ATOM 0 HG3 LYS A 44 11.326 7.358 -4.257 1.00 0.00 H new ATOM 0 HD2 LYS A 44 13.760 7.759 -3.983 1.00 0.00 H new ATOM 0 HD3 LYS A 44 14.088 6.816 -5.424 1.00 0.00 H new ATOM 0 HE2 LYS A 44 12.746 8.418 -6.780 1.00 0.00 H new ATOM 0 HE3 LYS A 44 12.414 9.361 -5.340 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 14.238 10.299 -6.601 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 14.794 9.763 -5.089 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 15.115 8.850 -6.484 1.00 0.00 H new ATOM 724 N ASN A 45 11.744 2.348 -3.851 1.00 0.00 N ATOM 725 CA ASN A 45 11.963 0.990 -3.381 1.00 0.00 C ATOM 726 C ASN A 45 13.249 0.944 -2.554 1.00 0.00 C ATOM 727 O ASN A 45 14.219 1.630 -2.867 1.00 0.00 O ATOM 728 CB ASN A 45 12.020 -0.002 -4.528 1.00 0.00 C ATOM 729 CG ASN A 45 10.712 -0.170 -5.249 1.00 0.00 C ATOM 730 OD1 ASN A 45 9.635 0.067 -4.689 1.00 0.00 O ATOM 731 ND2 ASN A 45 10.794 -0.653 -6.462 1.00 0.00 N ATOM 0 H ASN A 45 11.937 2.493 -4.842 1.00 0.00 H new ATOM 0 HA ASN A 45 11.119 0.699 -2.756 1.00 0.00 H new ATOM 0 HB2 ASN A 45 12.778 0.324 -5.240 1.00 0.00 H new ATOM 0 HB3 ASN A 45 12.339 -0.971 -4.143 1.00 0.00 H new ATOM 0 HD21 ASN A 45 9.944 -0.851 -6.990 1.00 0.00 H new ATOM 0 HD22 ASN A 45 11.708 -0.831 -6.879 1.00 0.00 H new ATOM 738 N SER A 46 13.215 0.123 -1.513 1.00 0.00 N ATOM 739 CA SER A 46 14.387 -0.073 -0.677 1.00 0.00 C ATOM 740 C SER A 46 14.955 -1.476 -0.894 1.00 0.00 C ATOM 741 O SER A 46 14.384 -2.273 -1.637 1.00 0.00 O ATOM 742 CB SER A 46 14.036 0.149 0.782 1.00 0.00 C ATOM 743 OG SER A 46 13.152 -0.826 1.265 1.00 0.00 O ATOM 0 H SER A 46 12.395 -0.413 -1.230 1.00 0.00 H new ATOM 0 HA SER A 46 15.149 0.654 -0.957 1.00 0.00 H new ATOM 0 HB2 SER A 46 14.948 0.139 1.379 1.00 0.00 H new ATOM 0 HB3 SER A 46 13.588 1.135 0.901 1.00 0.00 H new ATOM 0 HG SER A 46 12.393 -0.913 0.651 1.00 0.00 H new ATOM 749 N LEU A 47 16.072 -1.739 -0.230 1.00 0.00 N ATOM 750 CA LEU A 47 16.754 -3.012 -0.385 1.00 0.00 C ATOM 751 C LEU A 47 15.991 -4.091 0.386 1.00 0.00 C ATOM 752 O LEU A 47 16.045 -5.267 0.033 1.00 0.00 O ATOM 753 CB LEU A 47 18.205 -2.911 0.103 1.00 0.00 C ATOM 754 CG LEU A 47 19.095 -1.948 -0.693 1.00 0.00 C ATOM 755 CD1 LEU A 47 20.463 -1.836 -0.033 1.00 0.00 C ATOM 756 CD2 LEU A 47 19.227 -2.443 -2.126 1.00 0.00 C ATOM 0 H LEU A 47 16.521 -1.091 0.417 1.00 0.00 H new ATOM 0 HA LEU A 47 16.780 -3.281 -1.441 1.00 0.00 H new ATOM 0 HB2 LEU A 47 18.200 -2.597 1.147 1.00 0.00 H new ATOM 0 HB3 LEU A 47 18.652 -3.904 0.071 1.00 0.00 H new ATOM 0 HG LEU A 47 18.639 -0.958 -0.705 1.00 0.00 H new ATOM 0 HD11 LEU A 47 21.088 -1.150 -0.605 1.00 0.00 H new ATOM 0 HD12 LEU A 47 20.347 -1.459 0.983 1.00 0.00 H new ATOM 0 HD13 LEU A 47 20.935 -2.818 -0.004 1.00 0.00 H new ATOM 0 HD21 LEU A 47 19.860 -1.758 -2.691 1.00 0.00 H new ATOM 0 HD22 LEU A 47 19.676 -3.436 -2.128 1.00 0.00 H new ATOM 0 HD23 LEU A 47 18.240 -2.490 -2.587 1.00 0.00 H new ATOM 768 N LEU A 48 15.297 -3.651 1.425 1.00 0.00 N ATOM 769 CA LEU A 48 14.666 -4.577 2.350 1.00 0.00 C ATOM 770 C LEU A 48 13.211 -4.800 1.928 1.00 0.00 C ATOM 771 O LEU A 48 12.757 -5.939 1.832 1.00 0.00 O ATOM 772 CB LEU A 48 14.746 -4.045 3.786 1.00 0.00 C ATOM 773 CG LEU A 48 16.167 -3.864 4.336 1.00 0.00 C ATOM 774 CD1 LEU A 48 16.112 -3.254 5.731 1.00 0.00 C ATOM 775 CD2 LEU A 48 16.878 -5.209 4.364 1.00 0.00 C ATOM 0 H LEU A 48 15.158 -2.665 1.647 1.00 0.00 H new ATOM 0 HA LEU A 48 15.193 -5.531 2.322 1.00 0.00 H new ATOM 0 HB2 LEU A 48 14.231 -3.085 3.830 1.00 0.00 H new ATOM 0 HB3 LEU A 48 14.204 -4.728 4.440 1.00 0.00 H new ATOM 0 HG LEU A 48 16.724 -3.187 3.688 1.00 0.00 H new ATOM 0 HD11 LEU A 48 17.125 -3.129 6.114 1.00 0.00 H new ATOM 0 HD12 LEU A 48 15.619 -2.283 5.684 1.00 0.00 H new ATOM 0 HD13 LEU A 48 15.552 -3.913 6.395 1.00 0.00 H new ATOM 0 HD21 LEU A 48 17.887 -5.079 4.755 1.00 0.00 H new ATOM 0 HD22 LEU A 48 16.327 -5.899 5.004 1.00 0.00 H new ATOM 0 HD23 LEU A 48 16.930 -5.614 3.353 1.00 0.00 H new ATOM 787 N VAL A 49 12.522 -3.695 1.688 1.00 0.00 N ATOM 788 CA VAL A 49 11.107 -3.751 1.365 1.00 0.00 C ATOM 789 C VAL A 49 10.863 -3.040 0.032 1.00 0.00 C ATOM 790 O VAL A 49 11.531 -2.054 -0.282 1.00 0.00 O ATOM 791 CB VAL A 49 10.241 -3.107 2.463 1.00 0.00 C ATOM 792 CG1 VAL A 49 10.343 -3.903 3.757 1.00 0.00 C ATOM 793 CG2 VAL A 49 10.659 -1.663 2.694 1.00 0.00 C ATOM 0 H VAL A 49 12.917 -2.755 1.711 1.00 0.00 H new ATOM 0 HA VAL A 49 10.820 -4.800 1.292 1.00 0.00 H new ATOM 0 HB VAL A 49 9.203 -3.117 2.132 1.00 0.00 H new ATOM 0 HG11 VAL A 49 9.725 -3.434 4.522 1.00 0.00 H new ATOM 0 HG12 VAL A 49 9.997 -4.922 3.585 1.00 0.00 H new ATOM 0 HG13 VAL A 49 11.380 -3.923 4.091 1.00 0.00 H new ATOM 0 HG21 VAL A 49 10.036 -1.224 3.473 1.00 0.00 H new ATOM 0 HG22 VAL A 49 11.704 -1.632 3.004 1.00 0.00 H new ATOM 0 HG23 VAL A 49 10.537 -1.097 1.771 1.00 0.00 H new ATOM 803 N LYS A 50 9.906 -3.566 -0.717 1.00 0.00 N ATOM 804 CA LYS A 50 9.552 -2.980 -1.999 1.00 0.00 C ATOM 805 C LYS A 50 8.213 -2.250 -1.867 1.00 0.00 C ATOM 806 O LYS A 50 7.341 -2.676 -1.112 1.00 0.00 O ATOM 807 CB LYS A 50 9.480 -4.053 -3.087 1.00 0.00 C ATOM 808 CG LYS A 50 9.081 -3.529 -4.460 1.00 0.00 C ATOM 809 CD LYS A 50 8.984 -4.658 -5.477 1.00 0.00 C ATOM 810 CE LYS A 50 8.535 -4.143 -6.836 1.00 0.00 C ATOM 811 NZ LYS A 50 8.381 -5.245 -7.825 1.00 0.00 N ATOM 0 H LYS A 50 9.364 -4.392 -0.461 1.00 0.00 H new ATOM 0 HA LYS A 50 10.323 -2.267 -2.291 1.00 0.00 H new ATOM 0 HB2 LYS A 50 10.452 -4.540 -3.165 1.00 0.00 H new ATOM 0 HB3 LYS A 50 8.765 -4.817 -2.781 1.00 0.00 H new ATOM 0 HG2 LYS A 50 8.122 -3.016 -4.391 1.00 0.00 H new ATOM 0 HG3 LYS A 50 9.812 -2.794 -4.798 1.00 0.00 H new ATOM 0 HD2 LYS A 50 9.953 -5.147 -5.574 1.00 0.00 H new ATOM 0 HD3 LYS A 50 8.281 -5.411 -5.121 1.00 0.00 H new ATOM 0 HE2 LYS A 50 7.587 -3.616 -6.729 1.00 0.00 H new ATOM 0 HE3 LYS A 50 9.261 -3.420 -7.208 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 8.074 -4.852 -8.738 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 9.292 -5.732 -7.947 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 7.669 -5.922 -7.483 1.00 0.00 H new ATOM 824 N TYR A 51 8.094 -1.161 -2.612 1.00 0.00 N ATOM 825 CA TYR A 51 6.893 -0.344 -2.559 1.00 0.00 C ATOM 826 C TYR A 51 6.184 -0.321 -3.913 1.00 0.00 C ATOM 827 O TYR A 51 6.802 -0.025 -4.937 1.00 0.00 O ATOM 828 CB TYR A 51 7.238 1.079 -2.116 1.00 0.00 C ATOM 829 CG TYR A 51 7.818 1.163 -0.721 1.00 0.00 C ATOM 830 CD1 TYR A 51 9.190 1.180 -0.519 1.00 0.00 C ATOM 831 CD2 TYR A 51 6.990 1.229 0.389 1.00 0.00 C ATOM 832 CE1 TYR A 51 9.725 1.257 0.752 1.00 0.00 C ATOM 833 CE2 TYR A 51 7.514 1.307 1.666 1.00 0.00 C ATOM 834 CZ TYR A 51 8.882 1.321 1.843 1.00 0.00 C ATOM 835 OH TYR A 51 9.408 1.399 3.113 1.00 0.00 O ATOM 0 H TYR A 51 8.810 -0.825 -3.256 1.00 0.00 H new ATOM 0 HA TYR A 51 6.215 -0.786 -1.829 1.00 0.00 H new ATOM 0 HB2 TYR A 51 7.951 1.506 -2.822 1.00 0.00 H new ATOM 0 HB3 TYR A 51 6.338 1.692 -2.162 1.00 0.00 H new ATOM 0 HD1 TYR A 51 9.852 1.132 -1.371 1.00 0.00 H new ATOM 0 HD2 TYR A 51 5.919 1.219 0.254 1.00 0.00 H new ATOM 0 HE1 TYR A 51 10.796 1.267 0.891 1.00 0.00 H new ATOM 0 HE2 TYR A 51 6.856 1.357 2.521 1.00 0.00 H new ATOM 0 HH TYR A 51 8.679 1.438 3.767 1.00 0.00 H new ATOM 845 N VAL A 52 4.898 -0.636 -3.877 1.00 0.00 N ATOM 846 CA VAL A 52 4.069 -0.533 -5.067 1.00 0.00 C ATOM 847 C VAL A 52 2.888 0.396 -4.784 1.00 0.00 C ATOM 848 O VAL A 52 2.216 0.258 -3.763 1.00 0.00 O ATOM 849 CB VAL A 52 3.550 -1.909 -5.525 1.00 0.00 C ATOM 850 CG1 VAL A 52 2.708 -1.769 -6.784 1.00 0.00 C ATOM 851 CG2 VAL A 52 4.709 -2.864 -5.765 1.00 0.00 C ATOM 0 H VAL A 52 4.409 -0.963 -3.043 1.00 0.00 H new ATOM 0 HA VAL A 52 4.683 -0.127 -5.871 1.00 0.00 H new ATOM 0 HB VAL A 52 2.923 -2.320 -4.734 1.00 0.00 H new ATOM 0 HG11 VAL A 52 2.350 -2.751 -7.093 1.00 0.00 H new ATOM 0 HG12 VAL A 52 1.857 -1.119 -6.582 1.00 0.00 H new ATOM 0 HG13 VAL A 52 3.314 -1.336 -7.580 1.00 0.00 H new ATOM 0 HG21 VAL A 52 4.323 -3.831 -6.088 1.00 0.00 H new ATOM 0 HG22 VAL A 52 5.361 -2.457 -6.538 1.00 0.00 H new ATOM 0 HG23 VAL A 52 5.274 -2.989 -4.842 1.00 0.00 H new ATOM 861 N CYS A 53 2.672 1.323 -5.705 1.00 0.00 N ATOM 862 CA CYS A 53 1.578 2.270 -5.571 1.00 0.00 C ATOM 863 C CYS A 53 0.662 2.123 -6.788 1.00 0.00 C ATOM 864 O CYS A 53 1.080 1.608 -7.824 1.00 0.00 O ATOM 865 CB CYS A 53 2.089 3.705 -5.411 1.00 0.00 C ATOM 866 SG CYS A 53 3.399 3.915 -4.152 1.00 0.00 S ATOM 0 H CYS A 53 3.236 1.439 -6.547 1.00 0.00 H new ATOM 0 HA CYS A 53 1.013 2.051 -4.665 1.00 0.00 H new ATOM 0 HB2 CYS A 53 2.470 4.050 -6.372 1.00 0.00 H new ATOM 0 HB3 CYS A 53 1.248 4.349 -5.152 1.00 0.00 H new ATOM 871 N CYS A 54 -0.568 2.584 -6.620 1.00 0.00 N ATOM 872 CA CYS A 54 -1.517 2.601 -7.722 1.00 0.00 C ATOM 873 C CYS A 54 -2.588 3.650 -7.417 1.00 0.00 C ATOM 874 O CYS A 54 -2.916 3.889 -6.256 1.00 0.00 O ATOM 875 CB CYS A 54 -2.124 1.218 -7.966 1.00 0.00 C ATOM 876 SG CYS A 54 -2.700 0.357 -6.459 1.00 0.00 S ATOM 0 H CYS A 54 -0.930 2.948 -5.739 1.00 0.00 H new ATOM 0 HA CYS A 54 -1.003 2.867 -8.645 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -2.965 1.322 -8.652 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -1.382 0.593 -8.463 1.00 0.00 H new ATOM 881 N ASN A 55 -3.104 4.247 -8.481 1.00 0.00 N ATOM 882 CA ASN A 55 -3.756 5.542 -8.371 1.00 0.00 C ATOM 883 C ASN A 55 -5.272 5.357 -8.459 1.00 0.00 C ATOM 884 O ASN A 55 -5.974 6.213 -8.992 1.00 0.00 O ATOM 885 CB ASN A 55 -3.267 6.512 -9.430 1.00 0.00 C ATOM 886 CG ASN A 55 -3.551 6.066 -10.837 1.00 0.00 C ATOM 887 OD1 ASN A 55 -3.953 4.921 -11.078 1.00 0.00 O ATOM 888 ND2 ASN A 55 -3.267 6.934 -11.774 1.00 0.00 N ATOM 0 H ASN A 55 -3.084 3.858 -9.424 1.00 0.00 H new ATOM 0 HA ASN A 55 -3.500 5.975 -7.404 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -3.735 7.482 -9.265 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -2.192 6.652 -9.313 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -3.374 6.678 -12.756 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -2.939 7.866 -11.523 1.00 0.00 H new ATOM 895 N THR A 56 -5.730 4.232 -7.930 1.00 0.00 N ATOM 896 CA THR A 56 -7.156 3.963 -7.862 1.00 0.00 C ATOM 897 C THR A 56 -7.522 3.364 -6.504 1.00 0.00 C ATOM 898 O THR A 56 -6.642 3.042 -5.707 1.00 0.00 O ATOM 899 CB THR A 56 -7.607 3.007 -8.982 1.00 0.00 C ATOM 900 OG1 THR A 56 -6.847 1.794 -8.913 1.00 0.00 O ATOM 901 CG2 THR A 56 -7.405 3.650 -10.346 1.00 0.00 C ATOM 0 H THR A 56 -5.138 3.496 -7.544 1.00 0.00 H new ATOM 0 HA THR A 56 -7.672 4.914 -7.993 1.00 0.00 H new ATOM 0 HB THR A 56 -8.666 2.789 -8.848 1.00 0.00 H new ATOM 0 HG1 THR A 56 -7.136 1.186 -9.625 1.00 0.00 H new ATOM 0 HG21 THR A 56 -7.729 2.960 -11.125 1.00 0.00 H new ATOM 0 HG22 THR A 56 -7.991 4.567 -10.406 1.00 0.00 H new ATOM 0 HG23 THR A 56 -6.350 3.884 -10.485 1.00 0.00 H new ATOM 909 N ASP A 57 -8.821 3.233 -6.280 1.00 0.00 N ATOM 910 CA ASP A 57 -9.320 2.831 -4.976 1.00 0.00 C ATOM 911 C ASP A 57 -9.200 1.313 -4.834 1.00 0.00 C ATOM 912 O ASP A 57 -9.472 0.573 -5.780 1.00 0.00 O ATOM 913 CB ASP A 57 -10.771 3.280 -4.785 1.00 0.00 C ATOM 914 CG ASP A 57 -10.944 4.781 -4.592 1.00 0.00 C ATOM 915 OD1 ASP A 57 -10.303 5.327 -3.726 1.00 0.00 O ATOM 916 OD2 ASP A 57 -11.592 5.393 -5.408 1.00 0.00 O ATOM 0 H ASP A 57 -9.544 3.398 -6.980 1.00 0.00 H new ATOM 0 HA ASP A 57 -8.721 3.312 -4.202 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -11.352 2.968 -5.653 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -11.187 2.764 -3.920 1.00 0.00 H new ATOM 922 N ARG A 58 -8.794 0.891 -3.647 1.00 0.00 N ATOM 923 CA ARG A 58 -8.787 -0.524 -3.316 1.00 0.00 C ATOM 924 C ARG A 58 -8.029 -1.315 -4.384 1.00 0.00 C ATOM 925 O ARG A 58 -8.389 -2.450 -4.694 1.00 0.00 O ATOM 926 CB ARG A 58 -10.189 -1.070 -3.093 1.00 0.00 C ATOM 927 CG ARG A 58 -10.977 -0.378 -1.993 1.00 0.00 C ATOM 928 CD ARG A 58 -12.231 -1.074 -1.606 1.00 0.00 C ATOM 929 NE ARG A 58 -12.031 -2.371 -0.980 1.00 0.00 N ATOM 930 CZ ARG A 58 -13.007 -3.273 -0.758 1.00 0.00 C ATOM 931 NH1 ARG A 58 -14.256 -3.009 -1.073 1.00 0.00 N ATOM 932 NH2 ARG A 58 -12.680 -4.421 -0.192 1.00 0.00 N ATOM 0 H ARG A 58 -8.467 1.505 -2.901 1.00 0.00 H new ATOM 0 HA ARG A 58 -8.262 -0.643 -2.368 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -10.747 -0.989 -4.026 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -10.116 -2.131 -2.856 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -10.342 -0.283 -1.112 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -11.223 0.633 -2.319 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -12.789 -0.436 -0.921 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -12.848 -1.205 -2.495 1.00 0.00 H new ATOM 0 HE ARG A 58 -11.085 -2.615 -0.688 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -14.497 -2.111 -1.492 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -14.983 -3.702 -0.899 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -11.710 -4.605 0.065 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -13.397 -5.123 -0.011 1.00 0.00 H new ATOM 945 N CYS A 59 -6.995 -0.684 -4.920 1.00 0.00 N ATOM 946 CA CYS A 59 -6.225 -1.287 -5.996 1.00 0.00 C ATOM 947 C CYS A 59 -5.135 -2.160 -5.375 1.00 0.00 C ATOM 948 O CYS A 59 -4.721 -3.158 -5.965 1.00 0.00 O ATOM 949 CB CYS A 59 -5.645 -0.229 -6.937 1.00 0.00 C ATOM 950 SG CYS A 59 -4.578 1.017 -6.126 1.00 0.00 S ATOM 0 H CYS A 59 -6.672 0.239 -4.630 1.00 0.00 H new ATOM 0 HA CYS A 59 -6.877 -1.907 -6.612 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -5.068 -0.731 -7.714 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -6.468 0.286 -7.434 1.00 0.00 H new ATOM 955 N ASN A 60 -4.697 -1.754 -4.193 1.00 0.00 N ATOM 956 CA ASN A 60 -3.636 -2.467 -3.502 1.00 0.00 C ATOM 957 C ASN A 60 -4.255 -3.504 -2.560 1.00 0.00 C ATOM 958 O ASN A 60 -5.475 -3.638 -2.498 1.00 0.00 O ATOM 959 CB ASN A 60 -2.786 -1.513 -2.660 1.00 0.00 C ATOM 960 CG ASN A 60 -3.600 -0.933 -1.500 1.00 0.00 C ATOM 961 OD1 ASN A 60 -4.780 -1.194 -1.344 1.00 0.00 O ATOM 962 ND2 ASN A 60 -2.903 -0.131 -0.699 1.00 0.00 N ATOM 963 OXT ASN A 60 -3.547 -4.192 -1.879 1.00 0.00 O ATOM 0 H ASN A 60 -5.058 -0.940 -3.696 1.00 0.00 H new ATOM 0 HA ASN A 60 -3.006 -2.943 -4.253 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -1.917 -2.042 -2.270 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -2.412 -0.704 -3.287 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -3.356 0.307 0.103 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -1.916 0.045 -0.887 1.00 0.00 H new TER 970 ASN A 60