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 Single : A 0 MET CE :methyl -145:sc= 0 (180deg=-0.644) USER MOD Single : A 0 MET N :NH3+ -121:sc= 0.0168 (180deg=-0.233) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= 2.04 K(o=2,f=-7.8!) 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+ -159:sc= 0.0742 (180deg=0.0111) USER MOD Single : A 19 ASN : amide:sc= -0.182 K(o=-0.18,f=-0.75) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 MET CE :methyl -162:sc= -0.316 (180deg=-1.22) USER MOD Single : A 26 MET CE :methyl -160:sc= 0 (180deg=-0.263) USER MOD Single : A 27 MET CE :methyl -164:sc= -0.0325 (180deg=-0.325) 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= 0.582 K(o=0.58,f=-3.4!) USER MOD Single : A 46 SER OG : rot -45:sc= 1.38 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 ASN : amide:sc= -0.0324 K(o=-0.032,f=-3.4!) USER MOD Single : A 56 THR OG1 : rot 180:sc= -1.4 USER MOD Single : A 60 ASN : amide:sc= -2.72! C(o=-2.7!,f=-12!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 0 -12.340 11.759 0.624 1.00 0.00 N ATOM 2 CA MET A 0 -11.136 10.958 0.754 1.00 0.00 C ATOM 3 C MET A 0 -11.306 9.598 0.072 1.00 0.00 C ATOM 4 O MET A 0 -12.425 9.098 -0.054 1.00 0.00 O ATOM 5 CB MET A 0 -10.786 10.776 2.230 1.00 0.00 C ATOM 6 CG MET A 0 -10.369 12.055 2.940 1.00 0.00 C ATOM 7 SD MET A 0 -10.179 11.832 4.720 1.00 0.00 S ATOM 8 CE MET A 0 -9.833 13.511 5.237 1.00 0.00 C ATOM 0 H1 MET A 0 -12.114 12.648 0.133 1.00 0.00 H new ATOM 0 H2 MET A 0 -13.050 11.232 0.077 1.00 0.00 H new ATOM 0 H3 MET A 0 -12.719 11.972 1.569 1.00 0.00 H new ATOM 0 HA MET A 0 -10.319 11.482 0.259 1.00 0.00 H new ATOM 0 HB2 MET A 0 -11.648 10.353 2.746 1.00 0.00 H new ATOM 0 HB3 MET A 0 -9.978 10.049 2.312 1.00 0.00 H new ATOM 0 HG2 MET A 0 -9.428 12.409 2.520 1.00 0.00 H new ATOM 0 HG3 MET A 0 -11.113 12.829 2.752 1.00 0.00 H new ATOM 0 HE1 MET A 0 -9.127 13.498 6.067 1.00 0.00 H new ATOM 0 HE2 MET A 0 -9.403 14.067 4.404 1.00 0.00 H new ATOM 0 HE3 MET A 0 -10.758 13.992 5.555 1.00 0.00 H new ATOM 21 N LEU A 1 -10.183 9.037 -0.348 1.00 0.00 N ATOM 22 CA LEU A 1 -10.202 7.791 -1.095 1.00 0.00 C ATOM 23 C LEU A 1 -10.238 6.617 -0.116 1.00 0.00 C ATOM 24 O LEU A 1 -10.285 6.814 1.097 1.00 0.00 O ATOM 25 CB LEU A 1 -8.981 7.699 -2.019 1.00 0.00 C ATOM 26 CG LEU A 1 -8.896 8.784 -3.101 1.00 0.00 C ATOM 27 CD1 LEU A 1 -7.660 8.570 -3.961 1.00 0.00 C ATOM 28 CD2 LEU A 1 -10.157 8.754 -3.951 1.00 0.00 C ATOM 0 H LEU A 1 -9.253 9.422 -0.185 1.00 0.00 H new ATOM 0 HA LEU A 1 -11.093 7.757 -1.721 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -8.079 7.746 -1.408 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -8.986 6.723 -2.505 1.00 0.00 H new ATOM 0 HG LEU A 1 -8.815 9.763 -2.628 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -7.610 9.345 -4.725 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -6.769 8.619 -3.336 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -7.714 7.592 -4.439 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -10.096 9.525 -4.719 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -10.254 7.777 -4.424 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -11.026 8.939 -3.319 1.00 0.00 H new ATOM 40 N LYS A 2 -10.214 5.417 -0.679 1.00 0.00 N ATOM 41 CA LYS A 2 -10.167 4.211 0.129 1.00 0.00 C ATOM 42 C LYS A 2 -9.049 3.302 -0.384 1.00 0.00 C ATOM 43 O LYS A 2 -8.918 3.092 -1.588 1.00 0.00 O ATOM 44 CB LYS A 2 -11.512 3.484 0.102 1.00 0.00 C ATOM 45 CG LYS A 2 -12.103 3.306 -1.290 1.00 0.00 C ATOM 46 CD LYS A 2 -13.456 2.611 -1.232 1.00 0.00 C ATOM 47 CE LYS A 2 -14.039 2.417 -2.623 1.00 0.00 C ATOM 48 NZ LYS A 2 -15.399 1.815 -2.578 1.00 0.00 N ATOM 0 H LYS A 2 -10.226 5.255 -1.686 1.00 0.00 H new ATOM 0 HA LYS A 2 -9.961 4.483 1.164 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -11.390 2.502 0.560 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -12.222 4.036 0.717 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -12.212 4.279 -1.768 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -11.418 2.723 -1.906 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -13.349 1.643 -0.742 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -14.144 3.201 -0.626 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -14.085 3.379 -3.134 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -13.378 1.777 -3.207 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -15.760 1.700 -3.547 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -15.352 0.886 -2.113 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -16.037 2.438 -2.043 1.00 0.00 H new ATOM 61 N CYS A 3 -8.270 2.787 0.556 1.00 0.00 N ATOM 62 CA CYS A 3 -7.245 1.810 0.228 1.00 0.00 C ATOM 63 C CYS A 3 -7.467 0.570 1.096 1.00 0.00 C ATOM 64 O CYS A 3 -8.230 0.611 2.059 1.00 0.00 O ATOM 65 CB CYS A 3 -5.838 2.384 0.404 1.00 0.00 C ATOM 66 SG CYS A 3 -5.494 3.885 -0.584 1.00 0.00 S ATOM 0 H CYS A 3 -8.328 3.028 1.545 1.00 0.00 H new ATOM 0 HA CYS A 3 -7.325 1.536 -0.824 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.685 2.616 1.458 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.111 1.616 0.138 1.00 0.00 H new ATOM 71 N ASN A 4 -6.788 -0.505 0.723 1.00 0.00 N ATOM 72 CA ASN A 4 -7.054 -1.802 1.317 1.00 0.00 C ATOM 73 C ASN A 4 -6.078 -2.041 2.470 1.00 0.00 C ATOM 74 O ASN A 4 -4.911 -1.663 2.388 1.00 0.00 O ATOM 75 CB ASN A 4 -6.967 -2.920 0.294 1.00 0.00 C ATOM 76 CG ASN A 4 -8.127 -2.958 -0.661 1.00 0.00 C ATOM 77 OD1 ASN A 4 -9.255 -2.587 -0.315 1.00 0.00 O ATOM 78 ND2 ASN A 4 -7.876 -3.479 -1.835 1.00 0.00 N ATOM 0 H ASN A 4 -6.053 -0.503 0.016 1.00 0.00 H new ATOM 0 HA ASN A 4 -8.075 -1.803 1.700 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -6.044 -2.809 -0.274 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -6.907 -3.875 0.817 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -8.629 -3.595 -2.513 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -6.927 -3.769 -2.072 1.00 0.00 H new ATOM 85 N LYS A 5 -6.591 -2.669 3.518 1.00 0.00 N ATOM 86 CA LYS A 5 -5.749 -3.088 4.627 1.00 0.00 C ATOM 87 C LYS A 5 -5.030 -4.388 4.252 1.00 0.00 C ATOM 88 O LYS A 5 -5.233 -4.920 3.160 1.00 0.00 O ATOM 89 CB LYS A 5 -6.577 -3.274 5.899 1.00 0.00 C ATOM 90 CG LYS A 5 -7.224 -1.998 6.420 1.00 0.00 C ATOM 91 CD LYS A 5 -8.240 -2.298 7.513 1.00 0.00 C ATOM 92 CE LYS A 5 -7.590 -3.005 8.694 1.00 0.00 C ATOM 93 NZ LYS A 5 -8.568 -3.289 9.779 1.00 0.00 N ATOM 0 H LYS A 5 -7.579 -2.898 3.623 1.00 0.00 H new ATOM 0 HA LYS A 5 -5.009 -2.313 4.827 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -7.357 -4.010 5.706 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -5.936 -3.686 6.678 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -6.455 -1.331 6.809 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -7.714 -1.475 5.599 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -8.699 -1.369 7.851 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -9.039 -2.920 7.109 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -7.142 -3.939 8.356 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -6.782 -2.388 9.086 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -8.085 -3.771 10.564 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -8.977 -2.396 10.120 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -9.326 -3.899 9.412 1.00 0.00 H new ATOM 106 N LEU A 6 -4.209 -4.858 5.177 1.00 0.00 N ATOM 107 CA LEU A 6 -3.642 -6.192 5.064 1.00 0.00 C ATOM 108 C LEU A 6 -4.769 -7.205 4.858 1.00 0.00 C ATOM 109 O LEU A 6 -4.630 -8.144 4.076 1.00 0.00 O ATOM 110 CB LEU A 6 -2.816 -6.535 6.311 1.00 0.00 C ATOM 111 CG LEU A 6 -2.157 -7.920 6.296 1.00 0.00 C ATOM 112 CD1 LEU A 6 -1.237 -8.048 5.089 1.00 0.00 C ATOM 113 CD2 LEU A 6 -1.383 -8.128 7.589 1.00 0.00 C ATOM 0 H LEU A 6 -3.922 -4.341 6.008 1.00 0.00 H new ATOM 0 HA LEU A 6 -2.972 -6.228 4.205 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -2.038 -5.781 6.431 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -3.463 -6.467 7.186 1.00 0.00 H new ATOM 0 HG LEU A 6 -2.926 -8.688 6.220 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -0.774 -9.035 5.087 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -1.816 -7.917 4.175 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.462 -7.284 5.140 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -0.915 -9.112 7.578 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -0.614 -7.361 7.680 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.065 -8.060 8.436 1.00 0.00 H new ATOM 125 N VAL A 7 -5.863 -6.979 5.573 1.00 0.00 N ATOM 126 CA VAL A 7 -7.082 -7.730 5.330 1.00 0.00 C ATOM 127 C VAL A 7 -7.772 -7.186 4.076 1.00 0.00 C ATOM 128 O VAL A 7 -8.132 -6.011 4.022 1.00 0.00 O ATOM 129 CB VAL A 7 -8.048 -7.658 6.528 1.00 0.00 C ATOM 130 CG1 VAL A 7 -9.336 -8.406 6.220 1.00 0.00 C ATOM 131 CG2 VAL A 7 -7.390 -8.225 7.777 1.00 0.00 C ATOM 0 H VAL A 7 -5.929 -6.287 6.319 1.00 0.00 H new ATOM 0 HA VAL A 7 -6.811 -8.776 5.187 1.00 0.00 H new ATOM 0 HB VAL A 7 -8.292 -6.612 6.711 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -10.006 -8.345 7.077 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -9.817 -7.959 5.350 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -9.109 -9.451 6.011 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -8.086 -8.166 8.614 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -7.117 -9.266 7.604 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -6.494 -7.649 8.010 1.00 0.00 H new ATOM 141 N PRO A 8 -7.939 -8.090 3.075 1.00 0.00 N ATOM 142 CA PRO A 8 -8.304 -7.663 1.734 1.00 0.00 C ATOM 143 C PRO A 8 -9.806 -7.386 1.637 1.00 0.00 C ATOM 144 O PRO A 8 -10.294 -6.948 0.596 1.00 0.00 O ATOM 145 CB PRO A 8 -7.870 -8.829 0.841 1.00 0.00 C ATOM 146 CG PRO A 8 -7.897 -10.016 1.742 1.00 0.00 C ATOM 147 CD PRO A 8 -7.468 -9.504 3.091 1.00 0.00 C ATOM 0 HA PRO A 8 -7.826 -6.729 1.439 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -8.547 -8.956 -0.004 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -6.874 -8.665 0.429 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -8.895 -10.453 1.787 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -7.224 -10.795 1.385 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -7.923 -10.072 3.902 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -6.388 -9.569 3.223 1.00 0.00 H new ATOM 155 N ILE A 9 -10.496 -7.651 2.735 1.00 0.00 N ATOM 156 CA ILE A 9 -11.933 -7.434 2.789 1.00 0.00 C ATOM 157 C ILE A 9 -12.233 -6.285 3.755 1.00 0.00 C ATOM 158 O ILE A 9 -13.353 -6.165 4.251 1.00 0.00 O ATOM 159 CB ILE A 9 -12.689 -8.699 3.232 1.00 0.00 C ATOM 160 CG1 ILE A 9 -12.235 -9.132 4.628 1.00 0.00 C ATOM 161 CG2 ILE A 9 -12.479 -9.823 2.229 1.00 0.00 C ATOM 162 CD1 ILE A 9 -13.122 -10.180 5.261 1.00 0.00 C ATOM 0 H ILE A 9 -10.087 -8.014 3.596 1.00 0.00 H new ATOM 0 HA ILE A 9 -12.275 -7.183 1.785 1.00 0.00 H new ATOM 0 HB ILE A 9 -13.754 -8.469 3.272 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -11.218 -9.520 4.565 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -12.203 -8.257 5.277 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -13.021 -10.710 2.558 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -12.850 -9.513 1.252 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -11.416 -10.053 2.157 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -12.736 -10.435 6.248 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -14.135 -9.789 5.358 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -13.135 -11.072 4.635 1.00 0.00 H new ATOM 174 N ALA A 10 -11.216 -5.472 3.994 1.00 0.00 N ATOM 175 CA ALA A 10 -11.374 -4.306 4.843 1.00 0.00 C ATOM 176 C ALA A 10 -10.510 -3.165 4.303 1.00 0.00 C ATOM 177 O ALA A 10 -9.338 -3.365 3.985 1.00 0.00 O ATOM 178 CB ALA A 10 -11.021 -4.671 6.286 1.00 0.00 C ATOM 0 H ALA A 10 -10.278 -5.598 3.614 1.00 0.00 H new ATOM 0 HA ALA A 10 -12.410 -3.967 4.837 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -11.140 -3.794 6.923 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -11.683 -5.464 6.633 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -9.988 -5.015 6.332 1.00 0.00 H new ATOM 184 N TYR A 11 -11.119 -1.992 4.214 1.00 0.00 N ATOM 185 CA TYR A 11 -10.426 -0.823 3.702 1.00 0.00 C ATOM 186 C TYR A 11 -10.361 0.283 4.756 1.00 0.00 C ATOM 187 O TYR A 11 -11.154 0.296 5.697 1.00 0.00 O ATOM 188 CB TYR A 11 -11.113 -0.307 2.435 1.00 0.00 C ATOM 189 CG TYR A 11 -12.536 0.157 2.656 1.00 0.00 C ATOM 190 CD1 TYR A 11 -12.814 1.479 2.974 1.00 0.00 C ATOM 191 CD2 TYR A 11 -13.597 -0.728 2.543 1.00 0.00 C ATOM 192 CE1 TYR A 11 -14.111 1.907 3.177 1.00 0.00 C ATOM 193 CE2 TYR A 11 -14.899 -0.311 2.742 1.00 0.00 C ATOM 194 CZ TYR A 11 -15.152 1.009 3.060 1.00 0.00 C ATOM 195 OH TYR A 11 -16.446 1.430 3.259 1.00 0.00 O ATOM 0 H TYR A 11 -12.087 -1.826 4.489 1.00 0.00 H new ATOM 0 HA TYR A 11 -9.406 -1.118 3.455 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -10.530 0.520 2.028 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -11.111 -1.098 1.685 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -12.002 2.185 3.064 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -13.402 -1.761 2.295 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -14.310 2.939 3.426 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -15.714 -1.013 2.649 1.00 0.00 H new ATOM 0 HH TYR A 11 -17.058 0.674 3.138 1.00 0.00 H new ATOM 205 N LYS A 12 -9.409 1.186 4.565 1.00 0.00 N ATOM 206 CA LYS A 12 -9.335 2.380 5.390 1.00 0.00 C ATOM 207 C LYS A 12 -9.565 3.614 4.514 1.00 0.00 C ATOM 208 O LYS A 12 -9.239 3.608 3.329 1.00 0.00 O ATOM 209 CB LYS A 12 -7.985 2.465 6.104 1.00 0.00 C ATOM 210 CG LYS A 12 -7.778 1.414 7.186 1.00 0.00 C ATOM 211 CD LYS A 12 -6.452 1.613 7.905 1.00 0.00 C ATOM 212 CE LYS A 12 -6.315 0.666 9.087 1.00 0.00 C ATOM 213 NZ LYS A 12 -5.054 0.900 9.844 1.00 0.00 N ATOM 0 H LYS A 12 -8.683 1.114 3.852 1.00 0.00 H new ATOM 0 HA LYS A 12 -10.110 2.334 6.155 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -7.190 2.369 5.364 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -7.886 3.454 6.552 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -8.595 1.464 7.906 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -7.807 0.420 6.740 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.630 1.449 7.208 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.375 2.644 8.252 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -7.168 0.793 9.754 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -6.339 -0.364 8.731 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -4.999 0.234 10.641 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -4.239 0.754 9.215 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -5.042 1.875 10.206 1.00 0.00 H new ATOM 226 N THR A 13 -10.126 4.642 5.133 1.00 0.00 N ATOM 227 CA THR A 13 -10.245 5.934 4.481 1.00 0.00 C ATOM 228 C THR A 13 -8.908 6.677 4.519 1.00 0.00 C ATOM 229 O THR A 13 -8.290 6.794 5.577 1.00 0.00 O ATOM 230 CB THR A 13 -11.333 6.803 5.138 1.00 0.00 C ATOM 231 OG1 THR A 13 -12.592 6.119 5.086 1.00 0.00 O ATOM 232 CG2 THR A 13 -11.456 8.138 4.419 1.00 0.00 C ATOM 0 H THR A 13 -10.503 4.606 6.080 1.00 0.00 H new ATOM 0 HA THR A 13 -10.531 5.750 3.446 1.00 0.00 H new ATOM 0 HB THR A 13 -11.053 6.985 6.176 1.00 0.00 H new ATOM 0 HG1 THR A 13 -13.283 6.673 5.506 1.00 0.00 H new ATOM 0 HG21 THR A 13 -12.230 8.739 4.897 1.00 0.00 H new ATOM 0 HG22 THR A 13 -10.504 8.667 4.468 1.00 0.00 H new ATOM 0 HG23 THR A 13 -11.723 7.966 3.376 1.00 0.00 H new ATOM 240 N CYS A 14 -8.501 7.158 3.354 1.00 0.00 N ATOM 241 CA CYS A 14 -7.188 7.761 3.213 1.00 0.00 C ATOM 242 C CYS A 14 -7.194 9.105 3.944 1.00 0.00 C ATOM 243 O CYS A 14 -8.228 9.768 4.021 1.00 0.00 O ATOM 244 CB CYS A 14 -7.048 7.953 1.702 1.00 0.00 C ATOM 245 SG CYS A 14 -6.836 6.417 0.769 1.00 0.00 S ATOM 0 H CYS A 14 -9.058 7.142 2.499 1.00 0.00 H new ATOM 0 HA CYS A 14 -6.370 7.171 3.627 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -7.933 8.470 1.330 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -6.194 8.602 1.508 1.00 0.00 H new ATOM 250 N PRO A 15 -5.999 9.477 4.474 1.00 0.00 N ATOM 251 CA PRO A 15 -5.825 10.785 5.082 1.00 0.00 C ATOM 252 C PRO A 15 -5.810 11.885 4.020 1.00 0.00 C ATOM 253 O PRO A 15 -5.531 11.621 2.850 1.00 0.00 O ATOM 254 CB PRO A 15 -4.489 10.675 5.824 1.00 0.00 C ATOM 255 CG PRO A 15 -3.698 9.698 5.021 1.00 0.00 C ATOM 256 CD PRO A 15 -4.702 8.703 4.502 1.00 0.00 C ATOM 0 HA PRO A 15 -6.640 11.055 5.754 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -3.986 11.640 5.883 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -4.630 10.327 6.847 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -3.176 10.193 4.202 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -2.940 9.209 5.633 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -4.431 8.342 3.510 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -4.772 7.830 5.151 1.00 0.00 H new ATOM 264 N GLU A 16 -6.114 13.096 4.462 1.00 0.00 N ATOM 265 CA GLU A 16 -6.142 14.236 3.563 1.00 0.00 C ATOM 266 C GLU A 16 -4.783 14.413 2.884 1.00 0.00 C ATOM 267 O GLU A 16 -3.745 14.329 3.537 1.00 0.00 O ATOM 268 CB GLU A 16 -6.534 15.508 4.319 1.00 0.00 C ATOM 269 CG GLU A 16 -6.622 16.754 3.450 1.00 0.00 C ATOM 270 CD GLU A 16 -7.036 17.954 4.257 1.00 0.00 C ATOM 271 OE1 GLU A 16 -7.252 17.808 5.435 1.00 0.00 O ATOM 272 OE2 GLU A 16 -7.026 19.037 3.719 1.00 0.00 O ATOM 0 H GLU A 16 -6.343 13.312 5.432 1.00 0.00 H new ATOM 0 HA GLU A 16 -6.891 14.050 2.794 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -7.498 15.347 4.801 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -5.807 15.683 5.112 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -5.656 16.943 2.982 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -7.339 16.589 2.645 1.00 0.00 H new ATOM 280 N GLY A 17 -4.835 14.656 1.582 1.00 0.00 N ATOM 281 CA GLY A 17 -3.630 14.957 0.829 1.00 0.00 C ATOM 282 C GLY A 17 -3.100 13.710 0.118 1.00 0.00 C ATOM 283 O GLY A 17 -2.314 13.813 -0.821 1.00 0.00 O ATOM 0 H GLY A 17 -5.693 14.650 1.030 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.840 15.736 0.096 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -2.866 15.349 1.500 1.00 0.00 H new ATOM 287 N LYS A 18 -3.553 12.560 0.596 1.00 0.00 N ATOM 288 CA LYS A 18 -3.170 11.296 -0.011 1.00 0.00 C ATOM 289 C LYS A 18 -4.181 10.926 -1.097 1.00 0.00 C ATOM 290 O LYS A 18 -5.339 11.337 -1.036 1.00 0.00 O ATOM 291 CB LYS A 18 -3.081 10.192 1.043 1.00 0.00 C ATOM 292 CG LYS A 18 -1.933 10.357 2.032 1.00 0.00 C ATOM 293 CD LYS A 18 -1.974 11.721 2.704 1.00 0.00 C ATOM 294 CE LYS A 18 -0.774 12.570 2.310 1.00 0.00 C ATOM 295 NZ LYS A 18 -0.575 13.717 3.236 1.00 0.00 N ATOM 0 H LYS A 18 -4.181 12.477 1.396 1.00 0.00 H new ATOM 0 HA LYS A 18 -2.184 11.403 -0.463 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.019 10.158 1.597 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.974 9.232 0.538 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.987 9.575 2.789 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.982 10.233 1.513 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.893 12.237 2.427 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -1.993 11.595 3.786 1.00 0.00 H new ATOM 0 HE2 LYS A 18 0.122 11.950 2.303 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.911 12.943 1.295 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -0.007 14.449 2.764 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -1.499 14.113 3.502 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -0.079 13.391 4.090 1.00 0.00 H new ATOM 308 N ASN A 19 -3.708 10.157 -2.065 1.00 0.00 N ATOM 309 CA ASN A 19 -4.441 9.981 -3.307 1.00 0.00 C ATOM 310 C ASN A 19 -4.116 8.607 -3.895 1.00 0.00 C ATOM 311 O ASN A 19 -4.947 8.006 -4.575 1.00 0.00 O ATOM 312 CB ASN A 19 -4.134 11.084 -4.303 1.00 0.00 C ATOM 313 CG ASN A 19 -4.850 10.930 -5.616 1.00 0.00 C ATOM 314 OD1 ASN A 19 -6.083 10.981 -5.684 1.00 0.00 O ATOM 315 ND2 ASN A 19 -4.089 10.659 -6.647 1.00 0.00 N ATOM 0 H ASN A 19 -2.825 9.648 -2.015 1.00 0.00 H new ATOM 0 HA ASN A 19 -5.508 10.039 -3.091 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -4.404 12.044 -3.863 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -3.060 11.108 -4.486 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -4.510 10.478 -7.558 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -3.075 10.629 -6.539 1.00 0.00 H new ATOM 322 N LEU A 20 -2.904 8.149 -3.614 1.00 0.00 N ATOM 323 CA LEU A 20 -2.465 6.850 -4.096 1.00 0.00 C ATOM 324 C LEU A 20 -2.712 5.798 -3.013 1.00 0.00 C ATOM 325 O LEU A 20 -2.830 6.132 -1.834 1.00 0.00 O ATOM 326 CB LEU A 20 -0.983 6.895 -4.490 1.00 0.00 C ATOM 327 CG LEU A 20 -0.582 8.071 -5.391 1.00 0.00 C ATOM 328 CD1 LEU A 20 0.879 7.941 -5.800 1.00 0.00 C ATOM 329 CD2 LEU A 20 -1.484 8.103 -6.617 1.00 0.00 C ATOM 0 H LEU A 20 -2.213 8.654 -3.059 1.00 0.00 H new ATOM 0 HA LEU A 20 -3.036 6.583 -4.985 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -0.383 6.933 -3.581 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.731 5.965 -5.000 1.00 0.00 H new ATOM 0 HG LEU A 20 -0.701 9.006 -4.843 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.154 8.780 -6.439 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.508 7.942 -4.910 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.023 7.008 -6.345 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -1.199 8.938 -7.257 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -1.379 7.170 -7.170 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -2.521 8.224 -6.303 1.00 0.00 H new ATOM 341 N CYS A 21 -2.783 4.550 -3.450 1.00 0.00 N ATOM 342 CA CYS A 21 -2.741 3.430 -2.526 1.00 0.00 C ATOM 343 C CYS A 21 -1.400 2.713 -2.701 1.00 0.00 C ATOM 344 O CYS A 21 -0.922 2.548 -3.821 1.00 0.00 O ATOM 345 CB CYS A 21 -3.925 2.483 -2.732 1.00 0.00 C ATOM 346 SG CYS A 21 -5.570 3.248 -2.494 1.00 0.00 S ATOM 0 H CYS A 21 -2.869 4.289 -4.432 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.826 3.796 -1.503 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.873 2.073 -3.741 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.826 1.645 -2.042 1.00 0.00 H new ATOM 351 N TYR A 22 -0.832 2.308 -1.574 1.00 0.00 N ATOM 352 CA TYR A 22 0.464 1.652 -1.585 1.00 0.00 C ATOM 353 C TYR A 22 0.389 0.277 -0.919 1.00 0.00 C ATOM 354 O TYR A 22 -0.428 0.060 -0.026 1.00 0.00 O ATOM 355 CB TYR A 22 1.508 2.524 -0.883 1.00 0.00 C ATOM 356 CG TYR A 22 1.429 2.480 0.627 1.00 0.00 C ATOM 357 CD1 TYR A 22 2.068 1.481 1.346 1.00 0.00 C ATOM 358 CD2 TYR A 22 0.714 3.440 1.329 1.00 0.00 C ATOM 359 CE1 TYR A 22 1.998 1.436 2.725 1.00 0.00 C ATOM 360 CE2 TYR A 22 0.638 3.405 2.708 1.00 0.00 C ATOM 361 CZ TYR A 22 1.281 2.402 3.403 1.00 0.00 C ATOM 362 OH TYR A 22 1.209 2.363 4.776 1.00 0.00 O ATOM 0 H TYR A 22 -1.245 2.422 -0.648 1.00 0.00 H new ATOM 0 HA TYR A 22 0.763 1.511 -2.624 1.00 0.00 H new ATOM 0 HB2 TYR A 22 2.502 2.204 -1.194 1.00 0.00 H new ATOM 0 HB3 TYR A 22 1.387 3.556 -1.213 1.00 0.00 H new ATOM 0 HD1 TYR A 22 2.630 0.725 0.819 1.00 0.00 H new ATOM 0 HD2 TYR A 22 0.209 4.227 0.789 1.00 0.00 H new ATOM 0 HE1 TYR A 22 2.501 0.650 3.269 1.00 0.00 H new ATOM 0 HE2 TYR A 22 0.078 4.160 3.240 1.00 0.00 H new ATOM 0 HH TYR A 22 0.668 3.114 5.097 1.00 0.00 H new ATOM 372 N LYS A 23 1.252 -0.616 -1.380 1.00 0.00 N ATOM 373 CA LYS A 23 1.458 -1.881 -0.695 1.00 0.00 C ATOM 374 C LYS A 23 2.960 -2.144 -0.560 1.00 0.00 C ATOM 375 O LYS A 23 3.729 -1.855 -1.474 1.00 0.00 O ATOM 376 CB LYS A 23 0.772 -3.024 -1.444 1.00 0.00 C ATOM 377 CG LYS A 23 1.236 -3.201 -2.884 1.00 0.00 C ATOM 378 CD LYS A 23 0.635 -4.450 -3.510 1.00 0.00 C ATOM 379 CE LYS A 23 -0.879 -4.472 -3.359 1.00 0.00 C ATOM 380 NZ LYS A 23 -1.492 -5.629 -4.066 1.00 0.00 N ATOM 0 H LYS A 23 1.817 -0.489 -2.220 1.00 0.00 H new ATOM 0 HA LYS A 23 1.013 -1.825 0.299 1.00 0.00 H new ATOM 0 HB2 LYS A 23 0.946 -3.954 -0.902 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -0.304 -2.850 -1.441 1.00 0.00 H new ATOM 0 HG2 LYS A 23 0.953 -2.326 -3.469 1.00 0.00 H new ATOM 0 HG3 LYS A 23 2.324 -3.265 -2.912 1.00 0.00 H new ATOM 0 HD2 LYS A 23 0.898 -4.492 -4.567 1.00 0.00 H new ATOM 0 HD3 LYS A 23 1.062 -5.336 -3.040 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -1.137 -4.515 -2.301 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -1.296 -3.545 -3.751 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -2.524 -5.607 -3.938 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -1.267 -5.575 -5.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -1.114 -6.515 -3.675 1.00 0.00 H new ATOM 393 N MET A 24 3.330 -2.692 0.588 1.00 0.00 N ATOM 394 CA MET A 24 4.733 -2.929 0.885 1.00 0.00 C ATOM 395 C MET A 24 5.039 -4.427 0.932 1.00 0.00 C ATOM 396 O MET A 24 4.254 -5.208 1.464 1.00 0.00 O ATOM 397 CB MET A 24 5.107 -2.265 2.210 1.00 0.00 C ATOM 398 CG MET A 24 4.927 -0.754 2.230 1.00 0.00 C ATOM 399 SD MET A 24 5.665 0.015 3.686 1.00 0.00 S ATOM 400 CE MET A 24 4.612 -0.633 4.982 1.00 0.00 C ATOM 0 H MET A 24 2.684 -2.979 1.323 1.00 0.00 H new ATOM 0 HA MET A 24 5.332 -2.490 0.087 1.00 0.00 H new ATOM 0 HB2 MET A 24 4.501 -2.701 3.004 1.00 0.00 H new ATOM 0 HB3 MET A 24 6.147 -2.498 2.438 1.00 0.00 H new ATOM 0 HG2 MET A 24 5.374 -0.327 1.332 1.00 0.00 H new ATOM 0 HG3 MET A 24 3.863 -0.518 2.199 1.00 0.00 H new ATOM 0 HE1 MET A 24 4.722 -0.023 5.879 1.00 0.00 H new ATOM 0 HE2 MET A 24 3.573 -0.610 4.652 1.00 0.00 H new ATOM 0 HE3 MET A 24 4.899 -1.661 5.205 1.00 0.00 H new ATOM 410 N PHE A 25 6.183 -4.781 0.367 1.00 0.00 N ATOM 411 CA PHE A 25 6.648 -6.158 0.416 1.00 0.00 C ATOM 412 C PHE A 25 7.937 -6.273 1.232 1.00 0.00 C ATOM 413 O PHE A 25 8.570 -5.266 1.542 1.00 0.00 O ATOM 414 CB PHE A 25 6.932 -6.586 -1.026 1.00 0.00 C ATOM 415 CG PHE A 25 5.701 -6.556 -1.935 1.00 0.00 C ATOM 416 CD1 PHE A 25 5.026 -7.707 -2.204 1.00 0.00 C ATOM 417 CD2 PHE A 25 5.284 -5.382 -2.477 1.00 0.00 C ATOM 418 CE1 PHE A 25 3.886 -7.678 -3.050 1.00 0.00 C ATOM 419 CE2 PHE A 25 4.143 -5.354 -3.322 1.00 0.00 C ATOM 420 CZ PHE A 25 3.469 -6.504 -3.591 1.00 0.00 C ATOM 0 H PHE A 25 6.803 -4.139 -0.127 1.00 0.00 H new ATOM 0 HA PHE A 25 5.894 -6.788 0.887 1.00 0.00 H new ATOM 0 HB2 PHE A 25 7.697 -5.932 -1.445 1.00 0.00 H new ATOM 0 HB3 PHE A 25 7.343 -7.595 -1.021 1.00 0.00 H new ATOM 0 HD1 PHE A 25 5.357 -8.641 -1.775 1.00 0.00 H new ATOM 0 HD2 PHE A 25 5.821 -4.469 -2.265 1.00 0.00 H new ATOM 0 HE1 PHE A 25 3.350 -8.591 -3.264 1.00 0.00 H new ATOM 0 HE2 PHE A 25 3.811 -4.420 -3.751 1.00 0.00 H new ATOM 0 HZ PHE A 25 2.602 -6.484 -4.235 1.00 0.00 H new ATOM 430 N MET A 26 8.284 -7.509 1.558 1.00 0.00 N ATOM 431 CA MET A 26 9.622 -7.808 2.043 1.00 0.00 C ATOM 432 C MET A 26 10.342 -8.775 1.102 1.00 0.00 C ATOM 433 O MET A 26 9.725 -9.684 0.549 1.00 0.00 O ATOM 434 CB MET A 26 9.551 -8.387 3.454 1.00 0.00 C ATOM 435 CG MET A 26 8.975 -7.439 4.496 1.00 0.00 C ATOM 436 SD MET A 26 8.891 -8.179 6.139 1.00 0.00 S ATOM 437 CE MET A 26 8.199 -6.827 7.085 1.00 0.00 C ATOM 0 H MET A 26 7.663 -8.315 1.496 1.00 0.00 H new ATOM 0 HA MET A 26 10.193 -6.880 2.071 1.00 0.00 H new ATOM 0 HB2 MET A 26 8.946 -9.293 3.431 1.00 0.00 H new ATOM 0 HB3 MET A 26 10.554 -8.681 3.763 1.00 0.00 H new ATOM 0 HG2 MET A 26 9.586 -6.538 4.539 1.00 0.00 H new ATOM 0 HG3 MET A 26 7.975 -7.132 4.189 1.00 0.00 H new ATOM 0 HE1 MET A 26 8.409 -6.979 8.144 1.00 0.00 H new ATOM 0 HE2 MET A 26 8.646 -5.888 6.758 1.00 0.00 H new ATOM 0 HE3 MET A 26 7.121 -6.789 6.930 1.00 0.00 H new ATOM 447 N MET A 27 11.639 -8.550 0.953 1.00 0.00 N ATOM 448 CA MET A 27 12.425 -9.302 -0.011 1.00 0.00 C ATOM 449 C MET A 27 12.128 -10.800 0.094 1.00 0.00 C ATOM 450 O MET A 27 12.216 -11.525 -0.898 1.00 0.00 O ATOM 451 CB MET A 27 13.913 -9.035 0.203 1.00 0.00 C ATOM 452 CG MET A 27 14.389 -7.681 -0.303 1.00 0.00 C ATOM 453 SD MET A 27 14.152 -7.480 -2.081 1.00 0.00 S ATOM 454 CE MET A 27 15.329 -8.670 -2.715 1.00 0.00 C ATOM 0 H MET A 27 12.166 -7.857 1.484 1.00 0.00 H new ATOM 0 HA MET A 27 12.149 -8.973 -1.013 1.00 0.00 H new ATOM 0 HB2 MET A 27 14.133 -9.109 1.268 1.00 0.00 H new ATOM 0 HB3 MET A 27 14.485 -9.817 -0.296 1.00 0.00 H new ATOM 0 HG2 MET A 27 13.852 -6.892 0.223 1.00 0.00 H new ATOM 0 HG3 MET A 27 15.446 -7.560 -0.065 1.00 0.00 H new ATOM 0 HE1 MET A 27 15.512 -8.474 -3.771 1.00 0.00 H new ATOM 0 HE2 MET A 27 16.265 -8.586 -2.163 1.00 0.00 H new ATOM 0 HE3 MET A 27 14.928 -9.677 -2.597 1.00 0.00 H new ATOM 464 N SER A 28 11.784 -11.221 1.301 1.00 0.00 N ATOM 465 CA SER A 28 11.304 -12.575 1.514 1.00 0.00 C ATOM 466 C SER A 28 10.038 -12.817 0.692 1.00 0.00 C ATOM 467 O SER A 28 10.082 -13.481 -0.343 1.00 0.00 O ATOM 468 CB SER A 28 11.044 -12.816 2.988 1.00 0.00 C ATOM 469 OG SER A 28 10.570 -14.112 3.235 1.00 0.00 O ATOM 0 H SER A 28 11.828 -10.647 2.143 1.00 0.00 H new ATOM 0 HA SER A 28 12.069 -13.278 1.185 1.00 0.00 H new ATOM 0 HB2 SER A 28 11.964 -12.654 3.549 1.00 0.00 H new ATOM 0 HB3 SER A 28 10.317 -12.089 3.351 1.00 0.00 H new ATOM 0 HG SER A 28 10.417 -14.227 4.196 1.00 0.00 H new ATOM 475 N ASP A 29 8.938 -12.263 1.181 1.00 0.00 N ATOM 476 CA ASP A 29 7.643 -12.500 0.563 1.00 0.00 C ATOM 477 C ASP A 29 7.371 -11.406 -0.471 1.00 0.00 C ATOM 478 O ASP A 29 6.715 -10.409 -0.172 1.00 0.00 O ATOM 479 CB ASP A 29 6.534 -12.537 1.617 1.00 0.00 C ATOM 480 CG ASP A 29 5.166 -12.937 1.078 1.00 0.00 C ATOM 481 OD1 ASP A 29 5.074 -13.234 -0.090 1.00 0.00 O ATOM 482 OD2 ASP A 29 4.263 -13.094 1.864 1.00 0.00 O ATOM 0 H ASP A 29 8.916 -11.651 1.997 1.00 0.00 H new ATOM 0 HA ASP A 29 7.657 -13.470 0.066 1.00 0.00 H new ATOM 0 HB2 ASP A 29 6.820 -13.236 2.403 1.00 0.00 H new ATOM 0 HB3 ASP A 29 6.455 -11.553 2.079 1.00 0.00 H new ATOM 488 N LEU A 30 7.887 -11.630 -1.670 1.00 0.00 N ATOM 489 CA LEU A 30 7.617 -10.734 -2.783 1.00 0.00 C ATOM 490 C LEU A 30 6.222 -11.027 -3.339 1.00 0.00 C ATOM 491 O LEU A 30 5.631 -10.185 -4.014 1.00 0.00 O ATOM 492 CB LEU A 30 8.686 -10.887 -3.871 1.00 0.00 C ATOM 493 CG LEU A 30 9.901 -9.962 -3.728 1.00 0.00 C ATOM 494 CD1 LEU A 30 9.849 -9.235 -2.391 1.00 0.00 C ATOM 495 CD2 LEU A 30 11.179 -10.777 -3.849 1.00 0.00 C ATOM 0 H LEU A 30 8.492 -12.420 -1.896 1.00 0.00 H new ATOM 0 HA LEU A 30 7.650 -9.702 -2.433 1.00 0.00 H new ATOM 0 HB2 LEU A 30 9.034 -11.920 -3.873 1.00 0.00 H new ATOM 0 HB3 LEU A 30 8.223 -10.705 -4.841 1.00 0.00 H new ATOM 0 HG LEU A 30 9.885 -9.216 -4.523 1.00 0.00 H new ATOM 0 HD11 LEU A 30 10.716 -8.581 -2.299 1.00 0.00 H new ATOM 0 HD12 LEU A 30 8.938 -8.640 -2.336 1.00 0.00 H new ATOM 0 HD13 LEU A 30 9.856 -9.963 -1.580 1.00 0.00 H new ATOM 0 HD21 LEU A 30 12.042 -10.118 -3.747 1.00 0.00 H new ATOM 0 HD22 LEU A 30 11.205 -11.532 -3.064 1.00 0.00 H new ATOM 0 HD23 LEU A 30 11.208 -11.265 -4.823 1.00 0.00 H new ATOM 507 N THR A 31 5.738 -12.222 -3.037 1.00 0.00 N ATOM 508 CA THR A 31 4.499 -12.699 -3.631 1.00 0.00 C ATOM 509 C THR A 31 3.303 -11.945 -3.046 1.00 0.00 C ATOM 510 O THR A 31 2.413 -11.522 -3.782 1.00 0.00 O ATOM 511 CB THR A 31 4.310 -14.211 -3.408 1.00 0.00 C ATOM 512 OG1 THR A 31 5.395 -14.926 -4.013 1.00 0.00 O ATOM 513 CG2 THR A 31 2.997 -14.680 -4.018 1.00 0.00 C ATOM 0 H THR A 31 6.180 -12.875 -2.390 1.00 0.00 H new ATOM 0 HA THR A 31 4.559 -12.514 -4.704 1.00 0.00 H new ATOM 0 HB THR A 31 4.291 -14.405 -2.336 1.00 0.00 H new ATOM 0 HG1 THR A 31 5.274 -15.888 -3.869 1.00 0.00 H new ATOM 0 HG21 THR A 31 2.880 -15.751 -3.851 1.00 0.00 H new ATOM 0 HG22 THR A 31 2.168 -14.147 -3.551 1.00 0.00 H new ATOM 0 HG23 THR A 31 3.001 -14.478 -5.089 1.00 0.00 H new ATOM 521 N ILE A 32 3.322 -11.800 -1.730 1.00 0.00 N ATOM 522 CA ILE A 32 2.204 -11.189 -1.030 1.00 0.00 C ATOM 523 C ILE A 32 2.717 -10.031 -0.174 1.00 0.00 C ATOM 524 O ILE A 32 3.629 -10.203 0.632 1.00 0.00 O ATOM 525 CB ILE A 32 1.461 -12.203 -0.140 1.00 0.00 C ATOM 526 CG1 ILE A 32 0.807 -13.288 -0.999 1.00 0.00 C ATOM 527 CG2 ILE A 32 0.418 -11.497 0.714 1.00 0.00 C ATOM 528 CD1 ILE A 32 -0.264 -12.768 -1.931 1.00 0.00 C ATOM 0 H ILE A 32 4.092 -12.094 -1.130 1.00 0.00 H new ATOM 0 HA ILE A 32 1.497 -10.824 -1.775 1.00 0.00 H new ATOM 0 HB ILE A 32 2.184 -12.677 0.523 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.578 -13.785 -1.588 1.00 0.00 H new ATOM 0 HG13 ILE A 32 0.370 -14.042 -0.344 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -0.098 -12.228 1.337 1.00 0.00 H new ATOM 0 HG22 ILE A 32 0.907 -10.759 1.350 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -0.304 -10.997 0.068 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -0.680 -13.596 -2.506 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -1.056 -12.297 -1.349 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.170 -12.036 -2.612 1.00 0.00 H new ATOM 540 N PRO A 33 2.092 -8.840 -0.385 1.00 0.00 N ATOM 541 CA PRO A 33 2.454 -7.657 0.379 1.00 0.00 C ATOM 542 C PRO A 33 2.026 -7.799 1.842 1.00 0.00 C ATOM 543 O PRO A 33 1.123 -8.573 2.157 1.00 0.00 O ATOM 544 CB PRO A 33 1.721 -6.517 -0.333 1.00 0.00 C ATOM 545 CG PRO A 33 0.544 -7.172 -0.972 1.00 0.00 C ATOM 546 CD PRO A 33 1.023 -8.539 -1.383 1.00 0.00 C ATOM 0 HA PRO A 33 3.530 -7.484 0.416 1.00 0.00 H new ATOM 0 HB2 PRO A 33 1.412 -5.744 0.370 1.00 0.00 H new ATOM 0 HB3 PRO A 33 2.359 -6.037 -1.075 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -0.293 -7.241 -0.277 1.00 0.00 H new ATOM 0 HG3 PRO A 33 0.196 -6.602 -1.833 1.00 0.00 H new ATOM 0 HD2 PRO A 33 0.220 -9.275 -1.347 1.00 0.00 H new ATOM 0 HD3 PRO A 33 1.411 -8.540 -2.402 1.00 0.00 H new ATOM 554 N VAL A 34 2.695 -7.040 2.696 1.00 0.00 N ATOM 555 CA VAL A 34 2.653 -7.303 4.124 1.00 0.00 C ATOM 556 C VAL A 34 1.932 -6.151 4.828 1.00 0.00 C ATOM 557 O VAL A 34 1.448 -6.309 5.948 1.00 0.00 O ATOM 558 CB VAL A 34 4.062 -7.476 4.719 1.00 0.00 C ATOM 559 CG1 VAL A 34 4.797 -8.614 4.025 1.00 0.00 C ATOM 560 CG2 VAL A 34 4.854 -6.183 4.601 1.00 0.00 C ATOM 0 H VAL A 34 3.270 -6.242 2.426 1.00 0.00 H new ATOM 0 HA VAL A 34 2.114 -8.238 4.279 1.00 0.00 H new ATOM 0 HB VAL A 34 3.961 -7.723 5.776 1.00 0.00 H new ATOM 0 HG11 VAL A 34 5.791 -8.722 4.458 1.00 0.00 H new ATOM 0 HG12 VAL A 34 4.240 -9.542 4.158 1.00 0.00 H new ATOM 0 HG13 VAL A 34 4.887 -8.394 2.961 1.00 0.00 H new ATOM 0 HG21 VAL A 34 5.847 -6.325 5.027 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.946 -5.907 3.551 1.00 0.00 H new ATOM 0 HG23 VAL A 34 4.338 -5.389 5.141 1.00 0.00 H new ATOM 570 N LYS A 35 1.884 -5.018 4.143 1.00 0.00 N ATOM 571 CA LYS A 35 1.166 -3.863 4.654 1.00 0.00 C ATOM 572 C LYS A 35 0.625 -3.044 3.482 1.00 0.00 C ATOM 573 O LYS A 35 1.254 -2.972 2.427 1.00 0.00 O ATOM 574 CB LYS A 35 2.072 -3.008 5.541 1.00 0.00 C ATOM 575 CG LYS A 35 2.413 -3.639 6.886 1.00 0.00 C ATOM 576 CD LYS A 35 2.968 -2.608 7.856 1.00 0.00 C ATOM 577 CE LYS A 35 1.861 -1.744 8.441 1.00 0.00 C ATOM 578 NZ LYS A 35 2.355 -0.871 9.540 1.00 0.00 N ATOM 0 H LYS A 35 2.331 -4.875 3.237 1.00 0.00 H new ATOM 0 HA LYS A 35 0.332 -4.204 5.267 1.00 0.00 H new ATOM 0 HB2 LYS A 35 2.998 -2.804 5.004 1.00 0.00 H new ATOM 0 HB3 LYS A 35 1.587 -2.048 5.716 1.00 0.00 H new ATOM 0 HG2 LYS A 35 1.520 -4.098 7.311 1.00 0.00 H new ATOM 0 HG3 LYS A 35 3.143 -4.435 6.742 1.00 0.00 H new ATOM 0 HD2 LYS A 35 3.501 -3.114 8.661 1.00 0.00 H new ATOM 0 HD3 LYS A 35 3.692 -1.976 7.342 1.00 0.00 H new ATOM 0 HE2 LYS A 35 1.430 -1.126 7.654 1.00 0.00 H new ATOM 0 HE3 LYS A 35 1.063 -2.384 8.818 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 1.569 -0.300 9.910 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 2.744 -1.460 10.304 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 3.099 -0.242 9.176 1.00 0.00 H new ATOM 591 N ARG A 36 -0.535 -2.444 3.704 1.00 0.00 N ATOM 592 CA ARG A 36 -1.169 -1.636 2.677 1.00 0.00 C ATOM 593 C ARG A 36 -1.895 -0.448 3.308 1.00 0.00 C ATOM 594 O ARG A 36 -2.419 -0.552 4.417 1.00 0.00 O ATOM 595 CB ARG A 36 -2.091 -2.457 1.786 1.00 0.00 C ATOM 596 CG ARG A 36 -1.404 -3.556 0.993 1.00 0.00 C ATOM 597 CD ARG A 36 -1.496 -4.906 1.609 1.00 0.00 C ATOM 598 NE ARG A 36 -2.849 -5.426 1.716 1.00 0.00 N ATOM 599 CZ ARG A 36 -3.474 -6.138 0.758 1.00 0.00 C ATOM 600 NH1 ARG A 36 -2.889 -6.384 -0.393 1.00 0.00 N ATOM 601 NH2 ARG A 36 -4.703 -6.563 0.996 1.00 0.00 N ATOM 0 H ARG A 36 -1.053 -2.501 4.581 1.00 0.00 H new ATOM 0 HA ARG A 36 -0.385 -1.249 2.026 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -2.866 -2.907 2.407 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -2.592 -1.785 1.089 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -1.841 -3.595 -0.005 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -0.352 -3.296 0.871 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -0.898 -5.602 1.021 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -1.054 -4.869 2.605 1.00 0.00 H new ATOM 0 HE ARG A 36 -3.362 -5.239 2.578 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -1.948 -6.034 -0.572 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -3.376 -6.925 -1.108 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -5.153 -6.350 1.886 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -5.201 -7.104 0.289 1.00 0.00 H new ATOM 614 N GLY A 37 -1.905 0.657 2.576 1.00 0.00 N ATOM 615 CA GLY A 37 -2.505 1.881 3.078 1.00 0.00 C ATOM 616 C GLY A 37 -2.558 2.953 1.987 1.00 0.00 C ATOM 617 O GLY A 37 -2.408 2.648 0.804 1.00 0.00 O ATOM 0 H GLY A 37 -1.507 0.730 1.640 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -3.512 1.675 3.440 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -1.931 2.250 3.928 1.00 0.00 H new ATOM 621 N CYS A 38 -2.770 4.186 2.422 1.00 0.00 N ATOM 622 CA CYS A 38 -2.845 5.304 1.497 1.00 0.00 C ATOM 623 C CYS A 38 -1.526 6.078 1.573 1.00 0.00 C ATOM 624 O CYS A 38 -0.834 6.035 2.589 1.00 0.00 O ATOM 625 CB CYS A 38 -4.049 6.199 1.788 1.00 0.00 C ATOM 626 SG CYS A 38 -5.640 5.310 1.970 1.00 0.00 S ATOM 0 H CYS A 38 -2.892 4.436 3.403 1.00 0.00 H new ATOM 0 HA CYS A 38 -2.990 4.932 0.483 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.855 6.759 2.703 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.146 6.927 0.983 1.00 0.00 H new ATOM 631 N ILE A 39 -1.221 6.772 0.486 1.00 0.00 N ATOM 632 CA ILE A 39 -0.099 7.696 0.479 1.00 0.00 C ATOM 633 C ILE A 39 -0.264 8.680 -0.680 1.00 0.00 C ATOM 634 O ILE A 39 -1.015 8.421 -1.619 1.00 0.00 O ATOM 635 CB ILE A 39 1.248 6.961 0.351 1.00 0.00 C ATOM 636 CG1 ILE A 39 2.404 7.905 0.695 1.00 0.00 C ATOM 637 CG2 ILE A 39 1.416 6.397 -1.052 1.00 0.00 C ATOM 638 CD1 ILE A 39 3.677 7.192 1.093 1.00 0.00 C ATOM 0 H ILE A 39 -1.731 6.713 -0.395 1.00 0.00 H new ATOM 0 HA ILE A 39 -0.093 8.230 1.429 1.00 0.00 H new ATOM 0 HB ILE A 39 1.259 6.130 1.057 1.00 0.00 H new ATOM 0 HG12 ILE A 39 2.609 8.542 -0.166 1.00 0.00 H new ATOM 0 HG13 ILE A 39 2.096 8.560 1.510 1.00 0.00 H new ATOM 0 HG21 ILE A 39 2.373 5.881 -1.124 1.00 0.00 H new ATOM 0 HG22 ILE A 39 0.609 5.695 -1.261 1.00 0.00 H new ATOM 0 HG23 ILE A 39 1.386 7.210 -1.777 1.00 0.00 H new ATOM 0 HD11 ILE A 39 4.449 7.927 1.322 1.00 0.00 H new ATOM 0 HD12 ILE A 39 3.490 6.577 1.973 1.00 0.00 H new ATOM 0 HD13 ILE A 39 4.011 6.558 0.272 1.00 0.00 H new ATOM 650 N ASP A 40 0.452 9.790 -0.577 1.00 0.00 N ATOM 651 CA ASP A 40 0.399 10.813 -1.608 1.00 0.00 C ATOM 652 C ASP A 40 1.473 10.528 -2.660 1.00 0.00 C ATOM 653 O ASP A 40 1.178 10.471 -3.854 1.00 0.00 O ATOM 654 CB ASP A 40 0.588 12.207 -1.004 1.00 0.00 C ATOM 655 CG ASP A 40 1.799 12.337 -0.091 1.00 0.00 C ATOM 656 OD1 ASP A 40 2.395 11.334 0.221 1.00 0.00 O ATOM 657 OD2 ASP A 40 2.211 13.444 0.160 1.00 0.00 O ATOM 0 H ASP A 40 1.072 10.004 0.204 1.00 0.00 H new ATOM 0 HA ASP A 40 -0.582 10.790 -2.082 1.00 0.00 H new ATOM 0 HB2 ASP A 40 0.679 12.931 -1.813 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -0.307 12.470 -0.440 1.00 0.00 H new ATOM 663 N VAL A 41 2.694 10.356 -2.180 1.00 0.00 N ATOM 664 CA VAL A 41 3.830 10.182 -3.070 1.00 0.00 C ATOM 665 C VAL A 41 4.407 8.778 -2.885 1.00 0.00 C ATOM 666 O VAL A 41 4.761 8.388 -1.773 1.00 0.00 O ATOM 667 CB VAL A 41 4.927 11.233 -2.812 1.00 0.00 C ATOM 668 CG1 VAL A 41 6.104 11.016 -3.751 1.00 0.00 C ATOM 669 CG2 VAL A 41 4.368 12.639 -2.974 1.00 0.00 C ATOM 0 H VAL A 41 2.923 10.333 -1.186 1.00 0.00 H new ATOM 0 HA VAL A 41 3.480 10.314 -4.094 1.00 0.00 H new ATOM 0 HB VAL A 41 5.279 11.119 -1.787 1.00 0.00 H new ATOM 0 HG11 VAL A 41 6.869 11.767 -3.555 1.00 0.00 H new ATOM 0 HG12 VAL A 41 6.521 10.022 -3.588 1.00 0.00 H new ATOM 0 HG13 VAL A 41 5.766 11.103 -4.784 1.00 0.00 H new ATOM 0 HG21 VAL A 41 5.157 13.368 -2.788 1.00 0.00 H new ATOM 0 HG22 VAL A 41 3.989 12.765 -3.988 1.00 0.00 H new ATOM 0 HG23 VAL A 41 3.557 12.792 -2.262 1.00 0.00 H new ATOM 679 N CYS A 42 4.486 8.054 -3.992 1.00 0.00 N ATOM 680 CA CYS A 42 4.938 6.675 -3.955 1.00 0.00 C ATOM 681 C CYS A 42 6.436 6.667 -3.645 1.00 0.00 C ATOM 682 O CYS A 42 7.233 7.223 -4.401 1.00 0.00 O ATOM 683 CB CYS A 42 4.622 5.940 -5.259 1.00 0.00 C ATOM 684 SG CYS A 42 5.022 4.154 -5.251 1.00 0.00 S ATOM 0 H CYS A 42 4.244 8.398 -4.921 1.00 0.00 H new ATOM 0 HA CYS A 42 4.403 6.137 -3.172 1.00 0.00 H new ATOM 0 HB2 CYS A 42 3.561 6.059 -5.479 1.00 0.00 H new ATOM 0 HB3 CYS A 42 5.171 6.417 -6.071 1.00 0.00 H new ATOM 689 N PRO A 43 6.784 6.015 -2.504 1.00 0.00 N ATOM 690 CA PRO A 43 8.174 5.920 -2.088 1.00 0.00 C ATOM 691 C PRO A 43 8.950 4.958 -2.991 1.00 0.00 C ATOM 692 O PRO A 43 8.416 3.935 -3.418 1.00 0.00 O ATOM 693 CB PRO A 43 8.097 5.423 -0.641 1.00 0.00 C ATOM 694 CG PRO A 43 6.809 4.676 -0.573 1.00 0.00 C ATOM 695 CD PRO A 43 5.877 5.400 -1.509 1.00 0.00 C ATOM 0 HA PRO A 43 8.707 6.868 -2.161 1.00 0.00 H new ATOM 0 HB2 PRO A 43 8.942 4.780 -0.396 1.00 0.00 H new ATOM 0 HB3 PRO A 43 8.113 6.253 0.065 1.00 0.00 H new ATOM 0 HG2 PRO A 43 6.941 3.637 -0.876 1.00 0.00 H new ATOM 0 HG3 PRO A 43 6.415 4.664 0.443 1.00 0.00 H new ATOM 0 HD2 PRO A 43 5.172 4.715 -1.980 1.00 0.00 H new ATOM 0 HD3 PRO A 43 5.289 6.153 -0.985 1.00 0.00 H new ATOM 703 N LYS A 44 10.197 5.321 -3.256 1.00 0.00 N ATOM 704 CA LYS A 44 11.047 4.508 -4.108 1.00 0.00 C ATOM 705 C LYS A 44 11.383 3.201 -3.387 1.00 0.00 C ATOM 706 O LYS A 44 11.298 3.124 -2.163 1.00 0.00 O ATOM 707 CB LYS A 44 12.322 5.264 -4.483 1.00 0.00 C ATOM 708 CG LYS A 44 12.094 6.484 -5.365 1.00 0.00 C ATOM 709 CD LYS A 44 13.404 7.186 -5.690 1.00 0.00 C ATOM 710 CE LYS A 44 13.182 8.376 -6.612 1.00 0.00 C ATOM 711 NZ LYS A 44 14.456 9.073 -6.936 1.00 0.00 N ATOM 0 H LYS A 44 10.638 6.167 -2.896 1.00 0.00 H new ATOM 0 HA LYS A 44 10.515 4.281 -5.032 1.00 0.00 H new ATOM 0 HB2 LYS A 44 12.824 5.581 -3.569 1.00 0.00 H new ATOM 0 HB3 LYS A 44 12.997 4.580 -4.997 1.00 0.00 H new ATOM 0 HG2 LYS A 44 11.603 6.180 -6.290 1.00 0.00 H new ATOM 0 HG3 LYS A 44 11.422 7.179 -4.861 1.00 0.00 H new ATOM 0 HD2 LYS A 44 13.877 7.522 -4.767 1.00 0.00 H new ATOM 0 HD3 LYS A 44 14.089 6.481 -6.161 1.00 0.00 H new ATOM 0 HE2 LYS A 44 12.709 8.038 -7.534 1.00 0.00 H new ATOM 0 HE3 LYS A 44 12.494 9.078 -6.140 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 14.261 9.877 -7.566 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 14.895 9.419 -6.059 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 15.103 8.411 -7.410 1.00 0.00 H new ATOM 724 N ASN A 45 11.754 2.206 -4.178 1.00 0.00 N ATOM 725 CA ASN A 45 11.956 0.865 -3.651 1.00 0.00 C ATOM 726 C ASN A 45 13.258 0.830 -2.848 1.00 0.00 C ATOM 727 O ASN A 45 14.232 1.491 -3.205 1.00 0.00 O ATOM 728 CB ASN A 45 11.973 -0.178 -4.752 1.00 0.00 C ATOM 729 CG ASN A 45 10.643 -0.366 -5.428 1.00 0.00 C ATOM 730 OD1 ASN A 45 9.585 -0.108 -4.843 1.00 0.00 O ATOM 731 ND2 ASN A 45 10.688 -0.888 -6.628 1.00 0.00 N ATOM 0 H ASN A 45 11.920 2.300 -5.180 1.00 0.00 H new ATOM 0 HA ASN A 45 11.118 0.620 -2.998 1.00 0.00 H new ATOM 0 HB2 ASN A 45 12.713 0.108 -5.499 1.00 0.00 H new ATOM 0 HB3 ASN A 45 12.295 -1.131 -4.332 1.00 0.00 H new ATOM 0 HD21 ASN A 45 9.823 -1.101 -7.124 1.00 0.00 H new ATOM 0 HD22 ASN A 45 11.588 -1.082 -7.066 1.00 0.00 H new ATOM 738 N SER A 46 13.233 0.052 -1.775 1.00 0.00 N ATOM 739 CA SER A 46 14.414 -0.119 -0.946 1.00 0.00 C ATOM 740 C SER A 46 14.961 -1.540 -1.103 1.00 0.00 C ATOM 741 O SER A 46 14.371 -2.363 -1.803 1.00 0.00 O ATOM 742 CB SER A 46 14.086 0.176 0.504 1.00 0.00 C ATOM 743 OG SER A 46 13.219 -0.778 1.053 1.00 0.00 O ATOM 0 H SER A 46 12.413 -0.467 -1.461 1.00 0.00 H new ATOM 0 HA SER A 46 15.181 0.584 -1.270 1.00 0.00 H new ATOM 0 HB2 SER A 46 15.008 0.205 1.085 1.00 0.00 H new ATOM 0 HB3 SER A 46 13.631 1.164 0.579 1.00 0.00 H new ATOM 0 HG SER A 46 12.492 -0.961 0.422 1.00 0.00 H new ATOM 749 N LEU A 47 16.081 -1.785 -0.439 1.00 0.00 N ATOM 750 CA LEU A 47 16.749 -3.071 -0.548 1.00 0.00 C ATOM 751 C LEU A 47 15.979 -4.112 0.268 1.00 0.00 C ATOM 752 O LEU A 47 15.988 -5.295 -0.062 1.00 0.00 O ATOM 753 CB LEU A 47 18.202 -2.966 -0.072 1.00 0.00 C ATOM 754 CG LEU A 47 19.099 -2.046 -0.911 1.00 0.00 C ATOM 755 CD1 LEU A 47 20.471 -1.921 -0.263 1.00 0.00 C ATOM 756 CD2 LEU A 47 19.218 -2.600 -2.324 1.00 0.00 C ATOM 0 H LEU A 47 16.543 -1.115 0.176 1.00 0.00 H new ATOM 0 HA LEU A 47 16.766 -3.382 -1.593 1.00 0.00 H new ATOM 0 HB2 LEU A 47 18.205 -2.609 0.958 1.00 0.00 H new ATOM 0 HB3 LEU A 47 18.638 -3.965 -0.065 1.00 0.00 H new ATOM 0 HG LEU A 47 18.654 -1.052 -0.961 1.00 0.00 H new ATOM 0 HD11 LEU A 47 21.100 -1.266 -0.866 1.00 0.00 H new ATOM 0 HD12 LEU A 47 20.364 -1.501 0.737 1.00 0.00 H new ATOM 0 HD13 LEU A 47 20.933 -2.906 -0.196 1.00 0.00 H new ATOM 0 HD21 LEU A 47 19.855 -1.946 -2.919 1.00 0.00 H new ATOM 0 HD22 LEU A 47 19.655 -3.598 -2.288 1.00 0.00 H new ATOM 0 HD23 LEU A 47 18.229 -2.654 -2.778 1.00 0.00 H new ATOM 768 N LEU A 48 15.330 -3.630 1.317 1.00 0.00 N ATOM 769 CA LEU A 48 14.708 -4.519 2.285 1.00 0.00 C ATOM 770 C LEU A 48 13.241 -4.731 1.910 1.00 0.00 C ATOM 771 O LEU A 48 12.763 -5.863 1.875 1.00 0.00 O ATOM 772 CB LEU A 48 14.835 -3.947 3.703 1.00 0.00 C ATOM 773 CG LEU A 48 16.272 -3.772 4.210 1.00 0.00 C ATOM 774 CD1 LEU A 48 16.263 -3.120 5.586 1.00 0.00 C ATOM 775 CD2 LEU A 48 16.962 -5.127 4.260 1.00 0.00 C ATOM 0 H LEU A 48 15.221 -2.636 1.519 1.00 0.00 H new ATOM 0 HA LEU A 48 15.219 -5.482 2.270 1.00 0.00 H new ATOM 0 HB2 LEU A 48 14.336 -2.979 3.733 1.00 0.00 H new ATOM 0 HB3 LEU A 48 14.301 -4.602 4.391 1.00 0.00 H new ATOM 0 HG LEU A 48 16.822 -3.123 3.528 1.00 0.00 H new ATOM 0 HD11 LEU A 48 17.287 -3.000 5.938 1.00 0.00 H new ATOM 0 HD12 LEU A 48 15.784 -2.143 5.523 1.00 0.00 H new ATOM 0 HD13 LEU A 48 15.711 -3.750 6.284 1.00 0.00 H new ATOM 0 HD21 LEU A 48 17.983 -5.002 4.620 1.00 0.00 H new ATOM 0 HD22 LEU A 48 16.417 -5.788 4.934 1.00 0.00 H new ATOM 0 HD23 LEU A 48 16.980 -5.563 3.261 1.00 0.00 H new ATOM 787 N VAL A 49 12.566 -3.623 1.634 1.00 0.00 N ATOM 788 CA VAL A 49 11.143 -3.664 1.350 1.00 0.00 C ATOM 789 C VAL A 49 10.880 -3.002 -0.005 1.00 0.00 C ATOM 790 O VAL A 49 11.570 -2.057 -0.381 1.00 0.00 O ATOM 791 CB VAL A 49 10.319 -2.960 2.444 1.00 0.00 C ATOM 792 CG1 VAL A 49 10.432 -3.711 3.763 1.00 0.00 C ATOM 793 CG2 VAL A 49 10.777 -1.519 2.612 1.00 0.00 C ATOM 0 H VAL A 49 12.980 -2.691 1.601 1.00 0.00 H new ATOM 0 HA VAL A 49 10.832 -4.708 1.326 1.00 0.00 H new ATOM 0 HB VAL A 49 9.273 -2.956 2.138 1.00 0.00 H new ATOM 0 HG11 VAL A 49 9.844 -3.199 4.525 1.00 0.00 H new ATOM 0 HG12 VAL A 49 10.057 -4.727 3.637 1.00 0.00 H new ATOM 0 HG13 VAL A 49 11.476 -3.745 4.074 1.00 0.00 H new ATOM 0 HG21 VAL A 49 10.184 -1.037 3.389 1.00 0.00 H new ATOM 0 HG22 VAL A 49 11.829 -1.502 2.896 1.00 0.00 H new ATOM 0 HG23 VAL A 49 10.647 -0.984 1.671 1.00 0.00 H new ATOM 803 N LYS A 50 9.876 -3.522 -0.696 1.00 0.00 N ATOM 804 CA LYS A 50 9.496 -2.976 -1.987 1.00 0.00 C ATOM 805 C LYS A 50 8.170 -2.226 -1.849 1.00 0.00 C ATOM 806 O LYS A 50 7.306 -2.625 -1.070 1.00 0.00 O ATOM 807 CB LYS A 50 9.385 -4.085 -3.035 1.00 0.00 C ATOM 808 CG LYS A 50 8.954 -3.605 -4.415 1.00 0.00 C ATOM 809 CD LYS A 50 8.815 -4.767 -5.386 1.00 0.00 C ATOM 810 CE LYS A 50 8.340 -4.295 -6.753 1.00 0.00 C ATOM 811 NZ LYS A 50 8.142 -5.428 -7.696 1.00 0.00 N ATOM 0 H LYS A 50 9.315 -4.315 -0.386 1.00 0.00 H new ATOM 0 HA LYS A 50 10.267 -2.282 -2.321 1.00 0.00 H new ATOM 0 HB2 LYS A 50 10.350 -4.584 -3.122 1.00 0.00 H new ATOM 0 HB3 LYS A 50 8.672 -4.830 -2.684 1.00 0.00 H new ATOM 0 HG2 LYS A 50 8.004 -3.077 -4.338 1.00 0.00 H new ATOM 0 HG3 LYS A 50 9.684 -2.893 -4.799 1.00 0.00 H new ATOM 0 HD2 LYS A 50 9.774 -5.275 -5.488 1.00 0.00 H new ATOM 0 HD3 LYS A 50 8.110 -5.495 -4.986 1.00 0.00 H new ATOM 0 HE2 LYS A 50 7.404 -3.748 -6.642 1.00 0.00 H new ATOM 0 HE3 LYS A 50 9.069 -3.600 -7.170 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 7.819 -5.063 -8.614 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 9.041 -5.936 -7.822 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 7.428 -6.079 -7.311 1.00 0.00 H new ATOM 824 N TYR A 51 8.050 -1.152 -2.616 1.00 0.00 N ATOM 825 CA TYR A 51 6.854 -0.330 -2.572 1.00 0.00 C ATOM 826 C TYR A 51 6.147 -0.315 -3.929 1.00 0.00 C ATOM 827 O TYR A 51 6.769 -0.032 -4.953 1.00 0.00 O ATOM 828 CB TYR A 51 7.328 1.087 -2.241 1.00 0.00 C ATOM 829 CG TYR A 51 7.974 1.222 -0.861 1.00 0.00 C ATOM 830 CD1 TYR A 51 7.182 1.384 0.258 1.00 0.00 C ATOM 831 CD2 TYR A 51 9.347 1.179 -0.735 1.00 0.00 C ATOM 832 CE1 TYR A 51 7.791 1.511 1.557 1.00 0.00 C ATOM 833 CE2 TYR A 51 9.956 1.305 0.564 1.00 0.00 C ATOM 834 CZ TYR A 51 9.147 1.465 1.646 1.00 0.00 C ATOM 835 OH TYR A 51 9.721 1.584 2.872 1.00 0.00 O ATOM 0 H TYR A 51 8.763 -0.832 -3.272 1.00 0.00 H new ATOM 0 HA TYR A 51 6.149 -0.718 -1.836 1.00 0.00 H new ATOM 0 HB2 TYR A 51 8.044 1.405 -2.998 1.00 0.00 H new ATOM 0 HB3 TYR A 51 6.478 1.766 -2.301 1.00 0.00 H new ATOM 0 HD1 TYR A 51 6.107 1.415 0.160 1.00 0.00 H new ATOM 0 HD2 TYR A 51 9.966 1.051 -1.611 1.00 0.00 H new ATOM 0 HE1 TYR A 51 7.184 1.640 2.441 1.00 0.00 H new ATOM 0 HE2 TYR A 51 11.030 1.273 0.677 1.00 0.00 H new ATOM 0 HH TYR A 51 10.696 1.532 2.783 1.00 0.00 H new ATOM 845 N VAL A 52 4.859 -0.621 -3.894 1.00 0.00 N ATOM 846 CA VAL A 52 4.032 -0.522 -5.084 1.00 0.00 C ATOM 847 C VAL A 52 2.836 0.387 -4.796 1.00 0.00 C ATOM 848 O VAL A 52 2.154 0.219 -3.787 1.00 0.00 O ATOM 849 CB VAL A 52 3.534 -1.902 -5.553 1.00 0.00 C ATOM 850 CG1 VAL A 52 2.696 -1.764 -6.816 1.00 0.00 C ATOM 851 CG2 VAL A 52 4.709 -2.838 -5.796 1.00 0.00 C ATOM 0 H VAL A 52 4.367 -0.938 -3.059 1.00 0.00 H new ATOM 0 HA VAL A 52 4.642 -0.101 -5.884 1.00 0.00 H new ATOM 0 HB VAL A 52 2.909 -2.328 -4.768 1.00 0.00 H new ATOM 0 HG11 VAL A 52 2.352 -2.748 -7.134 1.00 0.00 H new ATOM 0 HG12 VAL A 52 1.835 -1.127 -6.614 1.00 0.00 H new ATOM 0 HG13 VAL A 52 3.300 -1.318 -7.606 1.00 0.00 H new ATOM 0 HG21 VAL A 52 4.339 -3.808 -6.127 1.00 0.00 H new ATOM 0 HG22 VAL A 52 5.358 -2.416 -6.564 1.00 0.00 H new ATOM 0 HG23 VAL A 52 5.273 -2.961 -4.872 1.00 0.00 H new ATOM 861 N CYS A 53 2.621 1.332 -5.698 1.00 0.00 N ATOM 862 CA CYS A 53 1.519 2.267 -5.553 1.00 0.00 C ATOM 863 C CYS A 53 0.598 2.119 -6.768 1.00 0.00 C ATOM 864 O CYS A 53 1.039 1.704 -7.837 1.00 0.00 O ATOM 865 CB CYS A 53 2.015 3.705 -5.387 1.00 0.00 C ATOM 866 SG CYS A 53 3.344 3.918 -4.147 1.00 0.00 S ATOM 0 H CYS A 53 3.191 1.471 -6.532 1.00 0.00 H new ATOM 0 HA CYS A 53 0.962 2.036 -4.645 1.00 0.00 H new ATOM 0 HB2 CYS A 53 2.375 4.064 -6.351 1.00 0.00 H new ATOM 0 HB3 CYS A 53 1.171 4.336 -5.107 1.00 0.00 H new ATOM 871 N CYS A 54 -0.663 2.464 -6.560 1.00 0.00 N ATOM 872 CA CYS A 54 -1.618 2.500 -7.652 1.00 0.00 C ATOM 873 C CYS A 54 -2.673 3.564 -7.337 1.00 0.00 C ATOM 874 O CYS A 54 -3.051 3.744 -6.181 1.00 0.00 O ATOM 875 CB CYS A 54 -2.250 1.126 -7.895 1.00 0.00 C ATOM 876 SG CYS A 54 -2.794 0.254 -6.381 1.00 0.00 S ATOM 0 H CYS A 54 -1.046 2.721 -5.650 1.00 0.00 H new ATOM 0 HA CYS A 54 -1.105 2.763 -8.577 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -3.108 1.248 -8.556 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -1.530 0.498 -8.420 1.00 0.00 H new ATOM 881 N ASN A 55 -3.115 4.242 -8.386 1.00 0.00 N ATOM 882 CA ASN A 55 -3.736 5.544 -8.226 1.00 0.00 C ATOM 883 C ASN A 55 -5.257 5.393 -8.311 1.00 0.00 C ATOM 884 O ASN A 55 -5.948 6.291 -8.789 1.00 0.00 O ATOM 885 CB ASN A 55 -3.233 6.540 -9.255 1.00 0.00 C ATOM 886 CG ASN A 55 -3.548 6.154 -10.674 1.00 0.00 C ATOM 887 OD1 ASN A 55 -3.987 5.033 -10.951 1.00 0.00 O ATOM 888 ND2 ASN A 55 -3.249 7.049 -11.582 1.00 0.00 N ATOM 0 H ASN A 55 -3.055 3.913 -9.350 1.00 0.00 H new ATOM 0 HA ASN A 55 -3.464 5.938 -7.247 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -3.671 7.516 -9.047 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -2.153 6.646 -9.148 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -3.376 6.834 -12.571 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -2.889 7.961 -11.300 1.00 0.00 H new ATOM 895 N THR A 56 -5.734 4.251 -7.839 1.00 0.00 N ATOM 896 CA THR A 56 -7.164 4.011 -7.761 1.00 0.00 C ATOM 897 C THR A 56 -7.530 3.396 -6.409 1.00 0.00 C ATOM 898 O THR A 56 -6.649 3.041 -5.625 1.00 0.00 O ATOM 899 CB THR A 56 -7.644 3.082 -8.892 1.00 0.00 C ATOM 900 OG1 THR A 56 -6.937 1.838 -8.825 1.00 0.00 O ATOM 901 CG2 THR A 56 -7.402 3.727 -10.249 1.00 0.00 C ATOM 0 H THR A 56 -5.154 3.481 -7.506 1.00 0.00 H new ATOM 0 HA THR A 56 -7.662 4.974 -7.871 1.00 0.00 H new ATOM 0 HB THR A 56 -8.713 2.906 -8.769 1.00 0.00 H new ATOM 0 HG1 THR A 56 -7.245 1.248 -9.544 1.00 0.00 H new ATOM 0 HG21 THR A 56 -7.747 3.057 -11.037 1.00 0.00 H new ATOM 0 HG22 THR A 56 -7.949 4.668 -10.307 1.00 0.00 H new ATOM 0 HG23 THR A 56 -6.336 3.918 -10.376 1.00 0.00 H new ATOM 909 N ASP A 57 -8.830 3.288 -6.175 1.00 0.00 N ATOM 910 CA ASP A 57 -9.325 2.894 -4.867 1.00 0.00 C ATOM 911 C ASP A 57 -9.198 1.379 -4.714 1.00 0.00 C ATOM 912 O ASP A 57 -9.504 0.629 -5.640 1.00 0.00 O ATOM 913 CB ASP A 57 -10.778 3.337 -4.677 1.00 0.00 C ATOM 914 CG ASP A 57 -10.963 4.841 -4.529 1.00 0.00 C ATOM 915 OD1 ASP A 57 -10.353 5.413 -3.657 1.00 0.00 O ATOM 916 OD2 ASP A 57 -11.585 5.430 -5.381 1.00 0.00 O ATOM 0 H ASP A 57 -9.555 3.467 -6.869 1.00 0.00 H new ATOM 0 HA ASP A 57 -8.728 3.384 -4.098 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -11.364 2.993 -5.529 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -11.182 2.845 -3.793 1.00 0.00 H new ATOM 922 N ARG A 58 -8.746 0.971 -3.538 1.00 0.00 N ATOM 923 CA ARG A 58 -8.730 -0.440 -3.189 1.00 0.00 C ATOM 924 C ARG A 58 -8.032 -1.248 -4.285 1.00 0.00 C ATOM 925 O ARG A 58 -8.401 -2.391 -4.549 1.00 0.00 O ATOM 926 CB ARG A 58 -10.121 -0.976 -2.885 1.00 0.00 C ATOM 927 CG ARG A 58 -10.833 -0.291 -1.730 1.00 0.00 C ATOM 928 CD ARG A 58 -12.109 -0.936 -1.327 1.00 0.00 C ATOM 929 NE ARG A 58 -11.964 -2.285 -0.804 1.00 0.00 N ATOM 930 CZ ARG A 58 -12.988 -3.128 -0.567 1.00 0.00 C ATOM 931 NH1 ARG A 58 -14.232 -2.757 -0.770 1.00 0.00 N ATOM 932 NH2 ARG A 58 -12.709 -4.334 -0.102 1.00 0.00 N ATOM 0 H ARG A 58 -8.388 1.593 -2.814 1.00 0.00 H new ATOM 0 HA ARG A 58 -8.159 -0.550 -2.267 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -10.735 -0.879 -3.780 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -10.044 -2.041 -2.665 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -10.164 -0.267 -0.870 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -11.034 0.744 -2.006 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -12.592 -0.317 -0.571 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -12.775 -0.964 -2.189 1.00 0.00 H new ATOM 0 HE ARG A 58 -11.021 -2.616 -0.602 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -14.435 -1.818 -1.112 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -14.995 -3.408 -0.585 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -11.740 -4.604 0.067 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -13.463 -4.995 0.087 1.00 0.00 H new ATOM 945 N CYS A 59 -7.036 -0.621 -4.895 1.00 0.00 N ATOM 946 CA CYS A 59 -6.317 -1.250 -5.990 1.00 0.00 C ATOM 947 C CYS A 59 -5.179 -2.084 -5.400 1.00 0.00 C ATOM 948 O CYS A 59 -4.750 -3.069 -6.001 1.00 0.00 O ATOM 949 CB CYS A 59 -5.777 -0.062 -6.787 1.00 0.00 C ATOM 950 SG CYS A 59 -4.613 0.983 -5.878 1.00 0.00 S ATOM 0 H CYS A 59 -6.711 0.315 -4.652 1.00 0.00 H new ATOM 0 HA CYS A 59 -6.920 -1.915 -6.609 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -5.285 -0.436 -7.685 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -6.616 0.551 -7.115 1.00 0.00 H new ATOM 955 N ASN A 60 -4.722 -1.660 -4.231 1.00 0.00 N ATOM 956 CA ASN A 60 -3.632 -2.348 -3.559 1.00 0.00 C ATOM 957 C ASN A 60 -4.207 -3.411 -2.621 1.00 0.00 C ATOM 958 O ASN A 60 -5.295 -3.934 -2.861 1.00 0.00 O ATOM 959 CB ASN A 60 -2.802 -1.375 -2.719 1.00 0.00 C ATOM 960 CG ASN A 60 -3.606 -0.858 -1.525 1.00 0.00 C ATOM 961 OD1 ASN A 60 -4.790 -1.116 -1.381 1.00 0.00 O ATOM 962 ND2 ASN A 60 -2.900 -0.113 -0.679 1.00 0.00 N ATOM 963 OXT ASN A 60 -3.597 -3.741 -1.642 1.00 0.00 O ATOM 0 H ASN A 60 -5.086 -0.849 -3.732 1.00 0.00 H new ATOM 0 HA ASN A 60 -2.997 -2.799 -4.321 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -1.899 -1.873 -2.366 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -2.482 -0.536 -3.337 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -3.347 0.281 0.149 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -1.912 0.065 -0.858 1.00 0.00 H new TER 970 ASN A 60