USER MOD reduce.3.24.130724 H: found=0, std=0, add=498, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 511 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 164:sc= -0.218 (180deg=-0.982) USER MOD Set 1.2: A 51 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 2 LYS NZ :NH3+ -166:sc= 0.366 (180deg=0.0484) USER MOD Set 2.2: A 11 TYR OH : rot 180:sc= 0.331 USER MOD Single : A 0 MET CE :methyl 164:sc=-0.00766 (180deg=-0.224) USER MOD Single : A 0 MET N :NH3+ 157:sc= 0.441 (180deg=0.264) USER MOD Single : A 4 ASN : amide:sc= -1.16! C(o=-1.2!,f=-6!) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=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= -0.461 K(o=-0.46,f=-1.2) 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 26 MET CE :methyl -157:sc= 0 (180deg=-0.313) USER MOD Single : A 27 MET CE :methyl -165:sc= -0.025 (180deg=-0.308) 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= 0.757 K(o=0.76,f=-3.4!) USER MOD Single : A 46 SER OG : rot -26:sc= 1.33 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 ASN : amide:sc= 0.0156 K(o=0.016,f=-3.8!) USER MOD Single : A 56 THR OG1 : rot 180:sc= -1.52 USER MOD Single : A 60 ASN : amide:sc= -2.5 K(o=-2.5,f=-12!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 0 -10.152 10.847 -1.396 1.00 0.00 N ATOM 2 CA MET A 0 -8.789 10.348 -1.488 1.00 0.00 C ATOM 3 C MET A 0 -8.727 9.078 -2.336 1.00 0.00 C ATOM 4 O MET A 0 -9.749 8.610 -2.838 1.00 0.00 O ATOM 5 CB MET A 0 -8.229 10.083 -0.092 1.00 0.00 C ATOM 6 CG MET A 0 -7.625 11.304 0.587 1.00 0.00 C ATOM 7 SD MET A 0 -8.876 12.428 1.239 1.00 0.00 S ATOM 8 CE MET A 0 -9.430 11.519 2.679 1.00 0.00 C ATOM 0 H1 MET A 0 -10.249 11.438 -0.546 1.00 0.00 H new ATOM 0 H2 MET A 0 -10.372 11.415 -2.239 1.00 0.00 H new ATOM 0 H3 MET A 0 -10.812 10.045 -1.337 1.00 0.00 H new ATOM 0 HA MET A 0 -8.179 11.109 -1.974 1.00 0.00 H new ATOM 0 HB2 MET A 0 -9.027 9.690 0.538 1.00 0.00 H new ATOM 0 HB3 MET A 0 -7.467 9.307 -0.161 1.00 0.00 H new ATOM 0 HG2 MET A 0 -6.976 10.979 1.400 1.00 0.00 H new ATOM 0 HG3 MET A 0 -6.998 11.839 -0.127 1.00 0.00 H new ATOM 0 HE1 MET A 0 -9.984 12.186 3.339 1.00 0.00 H new ATOM 0 HE2 MET A 0 -10.077 10.700 2.365 1.00 0.00 H new ATOM 0 HE3 MET A 0 -8.567 11.117 3.210 1.00 0.00 H new ATOM 21 N LEU A 1 -7.518 8.553 -2.473 1.00 0.00 N ATOM 22 CA LEU A 1 -7.294 7.399 -3.329 1.00 0.00 C ATOM 23 C LEU A 1 -7.656 6.127 -2.562 1.00 0.00 C ATOM 24 O LEU A 1 -8.098 6.191 -1.416 1.00 0.00 O ATOM 25 CB LEU A 1 -5.837 7.357 -3.808 1.00 0.00 C ATOM 26 CG LEU A 1 -5.375 8.585 -4.603 1.00 0.00 C ATOM 27 CD1 LEU A 1 -3.928 8.409 -5.042 1.00 0.00 C ATOM 28 CD2 LEU A 1 -6.284 8.784 -5.806 1.00 0.00 C ATOM 0 H LEU A 1 -6.683 8.905 -2.006 1.00 0.00 H new ATOM 0 HA LEU A 1 -7.928 7.474 -4.212 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -5.189 7.242 -2.939 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -5.700 6.471 -4.427 1.00 0.00 H new ATOM 0 HG LEU A 1 -5.433 9.471 -3.970 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -3.610 9.286 -5.606 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -3.293 8.292 -4.164 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -3.844 7.523 -5.671 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -5.955 9.657 -6.370 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -6.241 7.902 -6.445 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -7.309 8.936 -5.467 1.00 0.00 H new ATOM 40 N LYS A 2 -7.458 4.998 -3.226 1.00 0.00 N ATOM 41 CA LYS A 2 -7.728 3.709 -2.611 1.00 0.00 C ATOM 42 C LYS A 2 -6.499 2.809 -2.762 1.00 0.00 C ATOM 43 O LYS A 2 -5.895 2.749 -3.831 1.00 0.00 O ATOM 44 CB LYS A 2 -8.961 3.054 -3.237 1.00 0.00 C ATOM 45 CG LYS A 2 -10.237 3.877 -3.121 1.00 0.00 C ATOM 46 CD LYS A 2 -11.412 3.172 -3.782 1.00 0.00 C ATOM 47 CE LYS A 2 -12.698 3.969 -3.625 1.00 0.00 C ATOM 48 NZ LYS A 2 -13.891 3.193 -4.060 1.00 0.00 N ATOM 0 H LYS A 2 -7.113 4.949 -4.185 1.00 0.00 H new ATOM 0 HA LYS A 2 -7.936 3.856 -1.551 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -8.760 2.863 -4.291 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -9.123 2.086 -2.763 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -10.462 4.056 -2.070 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -10.087 4.852 -3.585 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -11.201 3.025 -4.841 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -11.539 2.183 -3.342 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -12.817 4.263 -2.582 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -12.630 4.887 -4.209 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -14.703 3.834 -4.164 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -13.693 2.735 -4.972 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -14.111 2.467 -3.348 1.00 0.00 H new ATOM 62 N CYS A 3 -6.164 2.132 -1.672 1.00 0.00 N ATOM 63 CA CYS A 3 -5.096 1.148 -1.703 1.00 0.00 C ATOM 64 C CYS A 3 -5.661 -0.189 -1.220 1.00 0.00 C ATOM 65 O CYS A 3 -6.621 -0.220 -0.451 1.00 0.00 O ATOM 66 CB CYS A 3 -3.893 1.594 -0.868 1.00 0.00 C ATOM 67 SG CYS A 3 -3.125 3.165 -1.407 1.00 0.00 S ATOM 0 H CYS A 3 -6.613 2.246 -0.763 1.00 0.00 H new ATOM 0 HA CYS A 3 -4.728 1.038 -2.723 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.208 1.697 0.171 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.138 0.808 -0.896 1.00 0.00 H new ATOM 73 N ASN A 4 -5.040 -1.262 -1.690 1.00 0.00 N ATOM 74 CA ASN A 4 -5.587 -2.593 -1.481 1.00 0.00 C ATOM 75 C ASN A 4 -5.293 -3.039 -0.048 1.00 0.00 C ATOM 76 O ASN A 4 -4.400 -2.502 0.604 1.00 0.00 O ATOM 77 CB ASN A 4 -5.037 -3.593 -2.481 1.00 0.00 C ATOM 78 CG ASN A 4 -5.556 -3.399 -3.879 1.00 0.00 C ATOM 79 OD1 ASN A 4 -6.611 -2.790 -4.093 1.00 0.00 O ATOM 80 ND2 ASN A 4 -4.864 -3.982 -4.824 1.00 0.00 N ATOM 0 H ASN A 4 -4.165 -1.237 -2.214 1.00 0.00 H new ATOM 0 HA ASN A 4 -6.665 -2.552 -1.636 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -3.950 -3.520 -2.493 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -5.285 -4.601 -2.148 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -5.189 -3.946 -5.790 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -3.999 -4.472 -4.595 1.00 0.00 H new ATOM 87 N LYS A 5 -6.068 -4.017 0.402 1.00 0.00 N ATOM 88 CA LYS A 5 -5.896 -4.550 1.743 1.00 0.00 C ATOM 89 C LYS A 5 -6.008 -6.074 1.699 1.00 0.00 C ATOM 90 O LYS A 5 -4.996 -6.771 1.614 1.00 0.00 O ATOM 91 CB LYS A 5 -6.932 -3.959 2.701 1.00 0.00 C ATOM 92 CG LYS A 5 -6.875 -4.523 4.115 1.00 0.00 C ATOM 93 CD LYS A 5 -8.060 -4.054 4.946 1.00 0.00 C ATOM 94 CE LYS A 5 -9.346 -4.746 4.518 1.00 0.00 C ATOM 95 NZ LYS A 5 -10.487 -4.402 5.409 1.00 0.00 N ATOM 0 H LYS A 5 -6.815 -4.453 -0.138 1.00 0.00 H new ATOM 0 HA LYS A 5 -4.909 -4.273 2.113 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -6.792 -2.879 2.748 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -7.928 -4.134 2.293 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -6.865 -5.612 4.074 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -5.947 -4.214 4.595 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -7.870 -4.256 6.000 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -8.174 -2.975 4.843 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -9.587 -4.462 3.494 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -9.195 -5.826 4.522 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -11.343 -4.894 5.082 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -10.268 -4.696 6.382 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -10.648 -3.375 5.386 1.00 0.00 H new ATOM 109 N LEU A 6 -7.242 -6.548 1.761 1.00 0.00 N ATOM 110 CA LEU A 6 -7.496 -7.979 1.765 1.00 0.00 C ATOM 111 C LEU A 6 -8.068 -8.397 0.410 1.00 0.00 C ATOM 112 O LEU A 6 -8.911 -7.698 -0.152 1.00 0.00 O ATOM 113 CB LEU A 6 -8.450 -8.355 2.905 1.00 0.00 C ATOM 114 CG LEU A 6 -8.747 -9.854 3.042 1.00 0.00 C ATOM 115 CD1 LEU A 6 -7.484 -10.600 3.454 1.00 0.00 C ATOM 116 CD2 LEU A 6 -9.854 -10.062 4.063 1.00 0.00 C ATOM 0 H LEU A 6 -8.079 -5.967 1.809 1.00 0.00 H new ATOM 0 HA LEU A 6 -6.559 -8.511 1.931 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -8.027 -7.998 3.844 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -9.392 -7.826 2.758 1.00 0.00 H new ATOM 0 HG LEU A 6 -9.079 -10.249 2.082 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -7.704 -11.663 3.549 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -6.713 -10.455 2.697 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -7.130 -10.216 4.411 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -10.064 -11.127 4.160 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -9.538 -9.665 5.028 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -10.754 -9.543 3.734 1.00 0.00 H new ATOM 128 N VAL A 7 -7.591 -9.532 -0.078 1.00 0.00 N ATOM 129 CA VAL A 7 -8.115 -10.099 -1.308 1.00 0.00 C ATOM 130 C VAL A 7 -9.601 -10.417 -1.124 1.00 0.00 C ATOM 131 O VAL A 7 -10.049 -10.695 -0.013 1.00 0.00 O ATOM 132 CB VAL A 7 -7.356 -11.375 -1.719 1.00 0.00 C ATOM 133 CG1 VAL A 7 -5.890 -11.061 -1.980 1.00 0.00 C ATOM 134 CG2 VAL A 7 -7.488 -12.443 -0.646 1.00 0.00 C ATOM 0 H VAL A 7 -6.846 -10.075 0.357 1.00 0.00 H new ATOM 0 HA VAL A 7 -7.982 -9.366 -2.103 1.00 0.00 H new ATOM 0 HB VAL A 7 -7.797 -11.756 -2.640 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -5.368 -11.973 -2.269 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -5.812 -10.328 -2.783 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -5.438 -10.656 -1.075 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -6.946 -13.337 -0.954 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -7.073 -12.071 0.291 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -8.541 -12.688 -0.504 1.00 0.00 H new ATOM 144 N PRO A 8 -10.344 -10.362 -2.262 1.00 0.00 N ATOM 145 CA PRO A 8 -9.726 -10.091 -3.548 1.00 0.00 C ATOM 146 C PRO A 8 -9.553 -8.586 -3.767 1.00 0.00 C ATOM 147 O PRO A 8 -8.523 -8.141 -4.275 1.00 0.00 O ATOM 148 CB PRO A 8 -10.686 -10.720 -4.563 1.00 0.00 C ATOM 149 CG PRO A 8 -12.030 -10.589 -3.931 1.00 0.00 C ATOM 150 CD PRO A 8 -11.790 -10.717 -2.451 1.00 0.00 C ATOM 0 HA PRO A 8 -8.721 -10.504 -3.634 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -10.645 -10.203 -5.522 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -10.436 -11.764 -4.753 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -12.486 -9.629 -4.173 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -12.709 -11.364 -4.287 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -12.438 -10.047 -1.886 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -11.997 -11.729 -2.103 1.00 0.00 H new ATOM 158 N ILE A 9 -10.576 -7.842 -3.374 1.00 0.00 N ATOM 159 CA ILE A 9 -10.699 -6.457 -3.793 1.00 0.00 C ATOM 160 C ILE A 9 -10.604 -5.548 -2.567 1.00 0.00 C ATOM 161 O ILE A 9 -10.248 -4.375 -2.684 1.00 0.00 O ATOM 162 CB ILE A 9 -12.024 -6.196 -4.532 1.00 0.00 C ATOM 163 CG1 ILE A 9 -12.149 -7.122 -5.746 1.00 0.00 C ATOM 164 CG2 ILE A 9 -12.117 -4.739 -4.959 1.00 0.00 C ATOM 165 CD1 ILE A 9 -11.039 -6.954 -6.759 1.00 0.00 C ATOM 0 H ILE A 9 -11.328 -8.173 -2.769 1.00 0.00 H new ATOM 0 HA ILE A 9 -9.887 -6.241 -4.487 1.00 0.00 H new ATOM 0 HB ILE A 9 -12.848 -6.407 -3.851 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -12.161 -8.156 -5.402 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -13.105 -6.937 -6.235 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -13.060 -4.572 -5.480 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -12.070 -4.098 -4.079 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -11.287 -4.501 -5.625 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -11.196 -7.643 -7.589 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -11.039 -5.930 -7.132 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -10.080 -7.168 -6.287 1.00 0.00 H new ATOM 177 N ALA A 10 -10.928 -6.121 -1.416 1.00 0.00 N ATOM 178 CA ALA A 10 -11.061 -5.337 -0.201 1.00 0.00 C ATOM 179 C ALA A 10 -9.913 -4.330 -0.120 1.00 0.00 C ATOM 180 O ALA A 10 -8.755 -4.681 -0.350 1.00 0.00 O ATOM 181 CB ALA A 10 -11.101 -6.275 1.008 1.00 0.00 C ATOM 0 H ALA A 10 -11.102 -7.119 -1.300 1.00 0.00 H new ATOM 0 HA ALA A 10 -11.993 -4.772 -0.208 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -11.201 -5.688 1.921 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -11.951 -6.951 0.916 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -10.179 -6.855 1.049 1.00 0.00 H new ATOM 187 N TYR A 11 -10.272 -3.098 0.210 1.00 0.00 N ATOM 188 CA TYR A 11 -9.322 -1.998 0.146 1.00 0.00 C ATOM 189 C TYR A 11 -9.502 -1.050 1.331 1.00 0.00 C ATOM 190 O TYR A 11 -10.519 -1.097 2.022 1.00 0.00 O ATOM 191 CB TYR A 11 -9.477 -1.236 -1.172 1.00 0.00 C ATOM 192 CG TYR A 11 -10.845 -0.623 -1.368 1.00 0.00 C ATOM 193 CD1 TYR A 11 -11.139 0.640 -0.874 1.00 0.00 C ATOM 194 CD2 TYR A 11 -11.840 -1.309 -2.049 1.00 0.00 C ATOM 195 CE1 TYR A 11 -12.387 1.203 -1.050 1.00 0.00 C ATOM 196 CE2 TYR A 11 -13.092 -0.755 -2.233 1.00 0.00 C ATOM 197 CZ TYR A 11 -13.362 0.502 -1.731 1.00 0.00 C ATOM 198 OH TYR A 11 -14.607 1.059 -1.911 1.00 0.00 O ATOM 0 H TYR A 11 -11.207 -2.836 0.523 1.00 0.00 H new ATOM 0 HA TYR A 11 -8.316 -2.416 0.194 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -8.727 -0.447 -1.214 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -9.272 -1.915 -1.999 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -10.378 1.192 -0.343 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -11.632 -2.293 -2.442 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -12.599 2.186 -0.657 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -13.855 -1.302 -2.767 1.00 0.00 H new ATOM 0 HH TYR A 11 -15.175 0.436 -2.411 1.00 0.00 H new ATOM 208 N LYS A 12 -8.500 -0.207 1.532 1.00 0.00 N ATOM 209 CA LYS A 12 -8.601 0.859 2.514 1.00 0.00 C ATOM 210 C LYS A 12 -8.686 2.204 1.794 1.00 0.00 C ATOM 211 O LYS A 12 -8.111 2.377 0.721 1.00 0.00 O ATOM 212 CB LYS A 12 -7.410 0.833 3.473 1.00 0.00 C ATOM 213 CG LYS A 12 -7.386 -0.364 4.414 1.00 0.00 C ATOM 214 CD LYS A 12 -6.248 -0.255 5.419 1.00 0.00 C ATOM 215 CE LYS A 12 -6.263 -1.417 6.401 1.00 0.00 C ATOM 216 NZ LYS A 12 -5.234 -1.260 7.465 1.00 0.00 N ATOM 0 H LYS A 12 -7.613 -0.241 1.030 1.00 0.00 H new ATOM 0 HA LYS A 12 -9.504 0.711 3.106 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.489 0.840 2.890 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -7.418 1.747 4.067 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -8.336 -0.432 4.944 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -7.277 -1.282 3.836 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.295 -0.235 4.891 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.330 0.685 5.964 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -7.249 -1.492 6.859 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -6.089 -2.349 5.863 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -5.278 -2.072 8.113 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -4.290 -1.214 7.031 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -5.414 -0.384 7.996 1.00 0.00 H new ATOM 230 N THR A 13 -9.409 3.127 2.414 1.00 0.00 N ATOM 231 CA THR A 13 -9.486 4.486 1.902 1.00 0.00 C ATOM 232 C THR A 13 -8.303 5.314 2.406 1.00 0.00 C ATOM 233 O THR A 13 -8.076 5.408 3.611 1.00 0.00 O ATOM 234 CB THR A 13 -10.804 5.170 2.312 1.00 0.00 C ATOM 235 OG1 THR A 13 -11.913 4.438 1.775 1.00 0.00 O ATOM 236 CG2 THR A 13 -10.846 6.599 1.792 1.00 0.00 C ATOM 0 H THR A 13 -9.946 2.961 3.265 1.00 0.00 H new ATOM 0 HA THR A 13 -9.453 4.428 0.814 1.00 0.00 H new ATOM 0 HB THR A 13 -10.864 5.187 3.400 1.00 0.00 H new ATOM 0 HG1 THR A 13 -12.751 4.873 2.038 1.00 0.00 H new ATOM 0 HG21 THR A 13 -11.784 7.067 2.091 1.00 0.00 H new ATOM 0 HG22 THR A 13 -10.011 7.162 2.208 1.00 0.00 H new ATOM 0 HG23 THR A 13 -10.774 6.593 0.704 1.00 0.00 H new ATOM 244 N CYS A 14 -7.584 5.896 1.458 1.00 0.00 N ATOM 245 CA CYS A 14 -6.316 6.534 1.767 1.00 0.00 C ATOM 246 C CYS A 14 -6.598 7.791 2.595 1.00 0.00 C ATOM 247 O CYS A 14 -7.579 8.494 2.348 1.00 0.00 O ATOM 248 CB CYS A 14 -5.519 6.853 0.502 1.00 0.00 C ATOM 249 SG CYS A 14 -4.882 5.389 -0.393 1.00 0.00 S ATOM 0 H CYS A 14 -7.855 5.939 0.476 1.00 0.00 H new ATOM 0 HA CYS A 14 -5.695 5.850 2.346 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -6.152 7.428 -0.174 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.678 7.492 0.771 1.00 0.00 H new ATOM 255 N PRO A 15 -5.700 8.042 3.584 1.00 0.00 N ATOM 256 CA PRO A 15 -5.763 9.271 4.357 1.00 0.00 C ATOM 257 C PRO A 15 -5.322 10.471 3.516 1.00 0.00 C ATOM 258 O PRO A 15 -4.559 10.317 2.563 1.00 0.00 O ATOM 259 CB PRO A 15 -4.823 9.015 5.540 1.00 0.00 C ATOM 260 CG PRO A 15 -3.787 8.091 4.998 1.00 0.00 C ATOM 261 CD PRO A 15 -4.515 7.201 4.025 1.00 0.00 C ATOM 0 HA PRO A 15 -6.773 9.515 4.688 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -4.378 9.942 5.902 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -5.354 8.567 6.380 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -2.988 8.643 4.503 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -3.325 7.508 5.795 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -3.882 6.928 3.181 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -4.837 6.272 4.496 1.00 0.00 H new ATOM 269 N GLU A 16 -5.822 11.636 3.897 1.00 0.00 N ATOM 270 CA GLU A 16 -5.472 12.864 3.205 1.00 0.00 C ATOM 271 C GLU A 16 -3.957 13.075 3.231 1.00 0.00 C ATOM 272 O GLU A 16 -3.318 12.892 4.267 1.00 0.00 O ATOM 273 CB GLU A 16 -6.190 14.060 3.833 1.00 0.00 C ATOM 274 CG GLU A 16 -5.918 15.390 3.146 1.00 0.00 C ATOM 275 CD GLU A 16 -6.694 16.506 3.788 1.00 0.00 C ATOM 276 OE1 GLU A 16 -7.416 16.243 4.719 1.00 0.00 O ATOM 277 OE2 GLU A 16 -6.481 17.638 3.422 1.00 0.00 O ATOM 0 H GLU A 16 -6.468 11.756 4.677 1.00 0.00 H new ATOM 0 HA GLU A 16 -5.793 12.779 2.167 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -7.263 13.871 3.820 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -5.893 14.138 4.879 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -4.852 15.613 3.190 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -6.185 15.318 2.092 1.00 0.00 H new ATOM 285 N GLY A 17 -3.423 13.458 2.079 1.00 0.00 N ATOM 286 CA GLY A 17 -2.003 13.743 1.971 1.00 0.00 C ATOM 287 C GLY A 17 -1.250 12.558 1.362 1.00 0.00 C ATOM 288 O GLY A 17 -0.160 12.723 0.819 1.00 0.00 O ATOM 0 H GLY A 17 -3.949 13.577 1.213 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -1.852 14.629 1.355 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.598 13.968 2.958 1.00 0.00 H new ATOM 292 N LYS A 18 -1.863 11.389 1.474 1.00 0.00 N ATOM 293 CA LYS A 18 -1.293 10.186 0.890 1.00 0.00 C ATOM 294 C LYS A 18 -1.810 10.025 -0.541 1.00 0.00 C ATOM 295 O LYS A 18 -2.886 10.516 -0.876 1.00 0.00 O ATOM 296 CB LYS A 18 -1.636 8.956 1.732 1.00 0.00 C ATOM 297 CG LYS A 18 -0.947 8.910 3.089 1.00 0.00 C ATOM 298 CD LYS A 18 -1.187 10.190 3.876 1.00 0.00 C ATOM 299 CE LYS A 18 0.105 10.966 4.080 1.00 0.00 C ATOM 300 NZ LYS A 18 0.028 11.877 5.254 1.00 0.00 N ATOM 0 H LYS A 18 -2.749 11.249 1.960 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.207 10.279 0.871 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.715 8.925 1.885 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.367 8.061 1.171 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.316 8.057 3.658 1.00 0.00 H new ATOM 0 HG3 LYS A 18 0.124 8.761 2.950 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -1.908 10.814 3.348 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -1.624 9.947 4.844 1.00 0.00 H new ATOM 0 HE2 LYS A 18 0.930 10.267 4.217 1.00 0.00 H new ATOM 0 HE3 LYS A 18 0.325 11.547 3.184 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 0.929 12.387 5.358 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.743 12.561 5.113 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -0.156 11.321 6.113 1.00 0.00 H new ATOM 314 N ASN A 19 -1.016 9.335 -1.348 1.00 0.00 N ATOM 315 CA ASN A 19 -1.208 9.362 -2.789 1.00 0.00 C ATOM 316 C ASN A 19 -0.682 8.058 -3.395 1.00 0.00 C ATOM 317 O ASN A 19 -1.175 7.608 -4.428 1.00 0.00 O ATOM 318 CB ASN A 19 -0.534 10.564 -3.426 1.00 0.00 C ATOM 319 CG ASN A 19 -0.683 10.620 -4.921 1.00 0.00 C ATOM 320 OD1 ASN A 19 -1.792 10.764 -5.449 1.00 0.00 O ATOM 321 ND2 ASN A 19 0.415 10.427 -5.606 1.00 0.00 N ATOM 0 H ASN A 19 -0.239 8.754 -1.032 1.00 0.00 H new ATOM 0 HA ASN A 19 -2.275 9.453 -2.993 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -0.951 11.474 -2.994 1.00 0.00 H new ATOM 0 HB3 ASN A 19 0.527 10.549 -3.176 1.00 0.00 H new ATOM 0 HD21 ASN A 19 0.381 10.390 -6.625 1.00 0.00 H new ATOM 0 HD22 ASN A 19 1.305 10.314 -5.121 1.00 0.00 H new ATOM 328 N LEU A 20 0.308 7.491 -2.725 1.00 0.00 N ATOM 329 CA LEU A 20 0.917 6.258 -3.194 1.00 0.00 C ATOM 330 C LEU A 20 0.232 5.067 -2.522 1.00 0.00 C ATOM 331 O LEU A 20 -0.294 5.191 -1.416 1.00 0.00 O ATOM 332 CB LEU A 20 2.433 6.294 -2.982 1.00 0.00 C ATOM 333 CG LEU A 20 3.153 7.538 -3.505 1.00 0.00 C ATOM 334 CD1 LEU A 20 4.665 7.423 -3.299 1.00 0.00 C ATOM 335 CD2 LEU A 20 2.793 7.805 -4.969 1.00 0.00 C ATOM 0 H LEU A 20 0.704 7.862 -1.861 1.00 0.00 H new ATOM 0 HA LEU A 20 0.770 6.147 -4.268 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.633 6.205 -1.914 1.00 0.00 H new ATOM 0 HB3 LEU A 20 2.868 5.418 -3.462 1.00 0.00 H new ATOM 0 HG LEU A 20 2.813 8.398 -2.928 1.00 0.00 H new ATOM 0 HD11 LEU A 20 5.153 8.320 -3.679 1.00 0.00 H new ATOM 0 HD12 LEU A 20 4.880 7.316 -2.236 1.00 0.00 H new ATOM 0 HD13 LEU A 20 5.040 6.551 -3.835 1.00 0.00 H new ATOM 0 HD21 LEU A 20 3.318 8.695 -5.316 1.00 0.00 H new ATOM 0 HD22 LEU A 20 3.086 6.950 -5.578 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.718 7.961 -5.057 1.00 0.00 H new ATOM 347 N CYS A 21 0.258 3.939 -3.217 1.00 0.00 N ATOM 348 CA CYS A 21 -0.155 2.681 -2.617 1.00 0.00 C ATOM 349 C CYS A 21 1.073 1.772 -2.513 1.00 0.00 C ATOM 350 O CYS A 21 1.836 1.643 -3.468 1.00 0.00 O ATOM 351 CB CYS A 21 -1.286 2.022 -3.410 1.00 0.00 C ATOM 352 SG CYS A 21 -2.870 2.936 -3.392 1.00 0.00 S ATOM 0 H CYS A 21 0.558 3.870 -4.189 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.556 2.864 -1.620 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.964 1.902 -4.444 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.455 1.022 -3.011 1.00 0.00 H new ATOM 358 N TYR A 22 1.225 1.172 -1.343 1.00 0.00 N ATOM 359 CA TYR A 22 2.390 0.346 -1.071 1.00 0.00 C ATOM 360 C TYR A 22 1.976 -1.077 -0.690 1.00 0.00 C ATOM 361 O TYR A 22 0.857 -1.301 -0.227 1.00 0.00 O ATOM 362 CB TYR A 22 3.236 0.968 0.041 1.00 0.00 C ATOM 363 CG TYR A 22 2.627 0.839 1.420 1.00 0.00 C ATOM 364 CD1 TYR A 22 2.817 -0.309 2.177 1.00 0.00 C ATOM 365 CD2 TYR A 22 1.867 1.864 1.961 1.00 0.00 C ATOM 366 CE1 TYR A 22 2.263 -0.434 3.437 1.00 0.00 C ATOM 367 CE2 TYR A 22 1.308 1.751 3.220 1.00 0.00 C ATOM 368 CZ TYR A 22 1.509 0.600 3.955 1.00 0.00 C ATOM 369 OH TYR A 22 0.956 0.483 5.210 1.00 0.00 O ATOM 0 H TYR A 22 0.561 1.241 -0.572 1.00 0.00 H new ATOM 0 HA TYR A 22 2.988 0.294 -1.981 1.00 0.00 H new ATOM 0 HB2 TYR A 22 4.219 0.497 0.043 1.00 0.00 H new ATOM 0 HB3 TYR A 22 3.389 2.024 -0.180 1.00 0.00 H new ATOM 0 HD1 TYR A 22 3.408 -1.118 1.774 1.00 0.00 H new ATOM 0 HD2 TYR A 22 1.709 2.766 1.389 1.00 0.00 H new ATOM 0 HE1 TYR A 22 2.419 -1.334 4.013 1.00 0.00 H new ATOM 0 HE2 TYR A 22 0.717 2.559 3.626 1.00 0.00 H new ATOM 0 HH TYR A 22 0.457 1.299 5.425 1.00 0.00 H new ATOM 379 N LYS A 23 2.899 -2.004 -0.896 1.00 0.00 N ATOM 380 CA LYS A 23 2.739 -3.350 -0.376 1.00 0.00 C ATOM 381 C LYS A 23 4.028 -3.777 0.328 1.00 0.00 C ATOM 382 O LYS A 23 5.117 -3.341 -0.043 1.00 0.00 O ATOM 383 CB LYS A 23 2.383 -4.328 -1.495 1.00 0.00 C ATOM 384 CG LYS A 23 3.422 -4.422 -2.604 1.00 0.00 C ATOM 385 CD LYS A 23 3.052 -5.489 -3.623 1.00 0.00 C ATOM 386 CE LYS A 23 1.594 -5.370 -4.044 1.00 0.00 C ATOM 387 NZ LYS A 23 1.235 -6.361 -5.094 1.00 0.00 N ATOM 0 H LYS A 23 3.762 -1.849 -1.417 1.00 0.00 H new ATOM 0 HA LYS A 23 1.919 -3.359 0.342 1.00 0.00 H new ATOM 0 HB2 LYS A 23 2.240 -5.319 -1.063 1.00 0.00 H new ATOM 0 HB3 LYS A 23 1.430 -4.030 -1.932 1.00 0.00 H new ATOM 0 HG2 LYS A 23 3.513 -3.457 -3.102 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.397 -4.651 -2.173 1.00 0.00 H new ATOM 0 HD2 LYS A 23 3.694 -5.397 -4.499 1.00 0.00 H new ATOM 0 HD3 LYS A 23 3.231 -6.477 -3.199 1.00 0.00 H new ATOM 0 HE2 LYS A 23 0.953 -5.514 -3.175 1.00 0.00 H new ATOM 0 HE3 LYS A 23 1.405 -4.363 -4.416 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 0.234 -6.246 -5.352 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 1.829 -6.208 -5.934 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 1.391 -7.323 -4.731 1.00 0.00 H new ATOM 401 N MET A 24 3.865 -4.629 1.332 1.00 0.00 N ATOM 402 CA MET A 24 4.990 -5.045 2.150 1.00 0.00 C ATOM 403 C MET A 24 5.230 -6.550 2.025 1.00 0.00 C ATOM 404 O MET A 24 4.283 -7.336 2.048 1.00 0.00 O ATOM 405 CB MET A 24 4.749 -4.663 3.608 1.00 0.00 C ATOM 406 CG MET A 24 4.689 -3.163 3.865 1.00 0.00 C ATOM 407 SD MET A 24 4.285 -2.766 5.577 1.00 0.00 S ATOM 408 CE MET A 24 5.554 -3.683 6.445 1.00 0.00 C ATOM 0 H MET A 24 2.970 -5.041 1.596 1.00 0.00 H new ATOM 0 HA MET A 24 5.882 -4.530 1.793 1.00 0.00 H new ATOM 0 HB2 MET A 24 3.813 -5.113 3.939 1.00 0.00 H new ATOM 0 HB3 MET A 24 5.543 -5.092 4.219 1.00 0.00 H new ATOM 0 HG2 MET A 24 5.650 -2.716 3.610 1.00 0.00 H new ATOM 0 HG3 MET A 24 3.944 -2.715 3.207 1.00 0.00 H new ATOM 0 HE1 MET A 24 5.623 -3.325 7.472 1.00 0.00 H new ATOM 0 HE2 MET A 24 5.300 -4.743 6.446 1.00 0.00 H new ATOM 0 HE3 MET A 24 6.512 -3.540 5.946 1.00 0.00 H new ATOM 418 N PHE A 25 6.499 -6.908 1.895 1.00 0.00 N ATOM 419 CA PHE A 25 6.883 -8.308 1.868 1.00 0.00 C ATOM 420 C PHE A 25 7.729 -8.669 3.091 1.00 0.00 C ATOM 421 O PHE A 25 8.219 -7.786 3.795 1.00 0.00 O ATOM 422 CB PHE A 25 7.719 -8.518 0.606 1.00 0.00 C ATOM 423 CG PHE A 25 6.955 -8.260 -0.696 1.00 0.00 C ATOM 424 CD1 PHE A 25 6.334 -9.288 -1.334 1.00 0.00 C ATOM 425 CD2 PHE A 25 6.902 -7.004 -1.215 1.00 0.00 C ATOM 426 CE1 PHE A 25 5.625 -9.048 -2.541 1.00 0.00 C ATOM 427 CE2 PHE A 25 6.195 -6.765 -2.422 1.00 0.00 C ATOM 428 CZ PHE A 25 5.570 -7.793 -3.060 1.00 0.00 C ATOM 0 H PHE A 25 7.275 -6.252 1.807 1.00 0.00 H new ATOM 0 HA PHE A 25 5.993 -8.937 1.876 1.00 0.00 H new ATOM 0 HB2 PHE A 25 8.586 -7.859 0.643 1.00 0.00 H new ATOM 0 HB3 PHE A 25 8.096 -9.541 0.598 1.00 0.00 H new ATOM 0 HD1 PHE A 25 6.380 -10.286 -0.923 1.00 0.00 H new ATOM 0 HD2 PHE A 25 7.398 -6.189 -0.709 1.00 0.00 H new ATOM 0 HE1 PHE A 25 5.129 -9.863 -3.047 1.00 0.00 H new ATOM 0 HE2 PHE A 25 6.153 -5.768 -2.835 1.00 0.00 H new ATOM 0 HZ PHE A 25 5.031 -7.611 -3.978 1.00 0.00 H new ATOM 438 N MET A 26 7.874 -9.969 3.309 1.00 0.00 N ATOM 439 CA MET A 26 8.899 -10.466 4.210 1.00 0.00 C ATOM 440 C MET A 26 9.945 -11.287 3.454 1.00 0.00 C ATOM 441 O MET A 26 9.609 -12.021 2.526 1.00 0.00 O ATOM 442 CB MET A 26 8.261 -11.303 5.316 1.00 0.00 C ATOM 443 CG MET A 26 7.323 -10.527 6.232 1.00 0.00 C ATOM 444 SD MET A 26 6.575 -11.566 7.503 1.00 0.00 S ATOM 445 CE MET A 26 5.583 -10.364 8.383 1.00 0.00 C ATOM 0 H MET A 26 7.299 -10.692 2.877 1.00 0.00 H new ATOM 0 HA MET A 26 9.405 -9.611 4.659 1.00 0.00 H new ATOM 0 HB2 MET A 26 7.707 -12.124 4.860 1.00 0.00 H new ATOM 0 HB3 MET A 26 9.052 -11.749 5.919 1.00 0.00 H new ATOM 0 HG2 MET A 26 7.875 -9.717 6.709 1.00 0.00 H new ATOM 0 HG3 MET A 26 6.536 -10.067 5.634 1.00 0.00 H new ATOM 0 HE1 MET A 26 5.392 -10.721 9.395 1.00 0.00 H new ATOM 0 HE2 MET A 26 6.116 -9.414 8.427 1.00 0.00 H new ATOM 0 HE3 MET A 26 4.635 -10.224 7.863 1.00 0.00 H new ATOM 455 N MET A 27 11.191 -11.132 3.878 1.00 0.00 N ATOM 456 CA MET A 27 12.303 -11.741 3.167 1.00 0.00 C ATOM 457 C MET A 27 12.012 -13.210 2.847 1.00 0.00 C ATOM 458 O MET A 27 12.486 -13.734 1.840 1.00 0.00 O ATOM 459 CB MET A 27 13.583 -11.618 3.992 1.00 0.00 C ATOM 460 CG MET A 27 14.194 -10.224 4.002 1.00 0.00 C ATOM 461 SD MET A 27 14.633 -9.646 2.351 1.00 0.00 S ATOM 462 CE MET A 27 15.964 -10.771 1.941 1.00 0.00 C ATOM 0 H MET A 27 11.455 -10.594 4.704 1.00 0.00 H new ATOM 0 HA MET A 27 12.438 -11.212 2.224 1.00 0.00 H new ATOM 0 HB2 MET A 27 13.369 -11.915 5.019 1.00 0.00 H new ATOM 0 HB3 MET A 27 14.320 -12.321 3.604 1.00 0.00 H new ATOM 0 HG2 MET A 27 13.488 -9.525 4.452 1.00 0.00 H new ATOM 0 HG3 MET A 27 15.084 -10.226 4.631 1.00 0.00 H new ATOM 0 HE1 MET A 27 16.514 -10.386 1.082 1.00 0.00 H new ATOM 0 HE2 MET A 27 16.638 -10.863 2.792 1.00 0.00 H new ATOM 0 HE3 MET A 27 15.551 -11.750 1.698 1.00 0.00 H new ATOM 472 N SER A 28 11.234 -13.829 3.722 1.00 0.00 N ATOM 473 CA SER A 28 10.756 -15.180 3.473 1.00 0.00 C ATOM 474 C SER A 28 9.826 -15.189 2.258 1.00 0.00 C ATOM 475 O SER A 28 10.155 -15.769 1.225 1.00 0.00 O ATOM 476 CB SER A 28 10.048 -15.722 4.699 1.00 0.00 C ATOM 477 OG SER A 28 9.574 -17.025 4.500 1.00 0.00 O ATOM 0 H SER A 28 10.922 -13.421 4.604 1.00 0.00 H new ATOM 0 HA SER A 28 11.608 -15.826 3.261 1.00 0.00 H new ATOM 0 HB2 SER A 28 10.733 -15.711 5.547 1.00 0.00 H new ATOM 0 HB3 SER A 28 9.214 -15.068 4.954 1.00 0.00 H new ATOM 0 HG SER A 28 9.126 -17.338 5.313 1.00 0.00 H new ATOM 483 N ASP A 29 8.683 -14.538 2.424 1.00 0.00 N ATOM 484 CA ASP A 29 7.659 -14.553 1.392 1.00 0.00 C ATOM 485 C ASP A 29 7.809 -13.310 0.513 1.00 0.00 C ATOM 486 O ASP A 29 7.127 -12.309 0.727 1.00 0.00 O ATOM 487 CB ASP A 29 6.260 -14.612 2.012 1.00 0.00 C ATOM 488 CG ASP A 29 5.133 -14.788 1.004 1.00 0.00 C ATOM 489 OD1 ASP A 29 5.419 -14.894 -0.165 1.00 0.00 O ATOM 490 OD2 ASP A 29 4.014 -14.972 1.421 1.00 0.00 O ATOM 0 H ASP A 29 8.444 -13.998 3.256 1.00 0.00 H new ATOM 0 HA ASP A 29 7.785 -15.445 0.778 1.00 0.00 H new ATOM 0 HB2 ASP A 29 6.226 -15.436 2.724 1.00 0.00 H new ATOM 0 HB3 ASP A 29 6.087 -13.696 2.576 1.00 0.00 H new ATOM 496 N LEU A 30 8.706 -13.414 -0.455 1.00 0.00 N ATOM 497 CA LEU A 30 8.886 -12.352 -1.429 1.00 0.00 C ATOM 498 C LEU A 30 7.770 -12.432 -2.475 1.00 0.00 C ATOM 499 O LEU A 30 7.495 -11.457 -3.170 1.00 0.00 O ATOM 500 CB LEU A 30 10.266 -12.452 -2.088 1.00 0.00 C ATOM 501 CG LEU A 30 11.392 -11.703 -1.364 1.00 0.00 C ATOM 502 CD1 LEU A 30 10.894 -11.186 -0.021 1.00 0.00 C ATOM 503 CD2 LEU A 30 12.583 -12.630 -1.177 1.00 0.00 C ATOM 0 H LEU A 30 9.318 -14.220 -0.586 1.00 0.00 H new ATOM 0 HA LEU A 30 8.832 -11.387 -0.926 1.00 0.00 H new ATOM 0 HB2 LEU A 30 10.540 -13.504 -2.162 1.00 0.00 H new ATOM 0 HB3 LEU A 30 10.193 -12.070 -3.106 1.00 0.00 H new ATOM 0 HG LEU A 30 11.705 -10.849 -1.964 1.00 0.00 H new ATOM 0 HD11 LEU A 30 11.700 -10.656 0.486 1.00 0.00 H new ATOM 0 HD12 LEU A 30 10.057 -10.507 -0.180 1.00 0.00 H new ATOM 0 HD13 LEU A 30 10.569 -12.025 0.594 1.00 0.00 H new ATOM 0 HD21 LEU A 30 13.382 -12.096 -0.663 1.00 0.00 H new ATOM 0 HD22 LEU A 30 12.282 -13.493 -0.583 1.00 0.00 H new ATOM 0 HD23 LEU A 30 12.939 -12.966 -2.151 1.00 0.00 H new ATOM 515 N THR A 31 7.160 -13.606 -2.552 1.00 0.00 N ATOM 516 CA THR A 31 6.211 -13.887 -3.617 1.00 0.00 C ATOM 517 C THR A 31 4.908 -13.117 -3.386 1.00 0.00 C ATOM 518 O THR A 31 4.367 -12.517 -4.313 1.00 0.00 O ATOM 519 CB THR A 31 5.906 -15.392 -3.720 1.00 0.00 C ATOM 520 OG1 THR A 31 7.117 -16.109 -3.994 1.00 0.00 O ATOM 521 CG2 THR A 31 4.902 -15.657 -4.833 1.00 0.00 C ATOM 0 H THR A 31 7.304 -14.373 -1.895 1.00 0.00 H new ATOM 0 HA THR A 31 6.666 -13.564 -4.553 1.00 0.00 H new ATOM 0 HB THR A 31 5.482 -15.728 -2.774 1.00 0.00 H new ATOM 0 HG1 THR A 31 6.922 -17.067 -4.058 1.00 0.00 H new ATOM 0 HG21 THR A 31 4.698 -16.726 -4.892 1.00 0.00 H new ATOM 0 HG22 THR A 31 3.976 -15.122 -4.623 1.00 0.00 H new ATOM 0 HG23 THR A 31 5.312 -15.313 -5.783 1.00 0.00 H new ATOM 529 N ILE A 32 4.445 -13.160 -2.145 1.00 0.00 N ATOM 530 CA ILE A 32 3.154 -12.583 -1.809 1.00 0.00 C ATOM 531 C ILE A 32 3.329 -11.586 -0.661 1.00 0.00 C ATOM 532 O ILE A 32 3.864 -11.934 0.391 1.00 0.00 O ATOM 533 CB ILE A 32 2.129 -13.661 -1.412 1.00 0.00 C ATOM 534 CG1 ILE A 32 1.824 -14.572 -2.604 1.00 0.00 C ATOM 535 CG2 ILE A 32 0.854 -13.016 -0.891 1.00 0.00 C ATOM 536 CD1 ILE A 32 1.182 -13.857 -3.771 1.00 0.00 C ATOM 0 H ILE A 32 4.940 -13.585 -1.361 1.00 0.00 H new ATOM 0 HA ILE A 32 2.770 -12.075 -2.694 1.00 0.00 H new ATOM 0 HB ILE A 32 2.556 -14.269 -0.615 1.00 0.00 H new ATOM 0 HG12 ILE A 32 2.751 -15.037 -2.940 1.00 0.00 H new ATOM 0 HG13 ILE A 32 1.165 -15.376 -2.276 1.00 0.00 H new ATOM 0 HG21 ILE A 32 0.140 -13.792 -0.615 1.00 0.00 H new ATOM 0 HG22 ILE A 32 1.085 -12.408 -0.016 1.00 0.00 H new ATOM 0 HG23 ILE A 32 0.422 -12.385 -1.668 1.00 0.00 H new ATOM 0 HD11 ILE A 32 0.997 -14.568 -4.576 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.238 -13.415 -3.452 1.00 0.00 H new ATOM 0 HD13 ILE A 32 1.848 -13.071 -4.127 1.00 0.00 H new ATOM 548 N PRO A 33 2.859 -10.335 -0.911 1.00 0.00 N ATOM 549 CA PRO A 33 2.920 -9.297 0.105 1.00 0.00 C ATOM 550 C PRO A 33 1.896 -9.552 1.213 1.00 0.00 C ATOM 551 O PRO A 33 0.902 -10.241 0.998 1.00 0.00 O ATOM 552 CB PRO A 33 2.632 -8.006 -0.667 1.00 0.00 C ATOM 553 CG PRO A 33 1.765 -8.436 -1.800 1.00 0.00 C ATOM 554 CD PRO A 33 2.258 -9.805 -2.183 1.00 0.00 C ATOM 0 HA PRO A 33 3.881 -9.257 0.617 1.00 0.00 H new ATOM 0 HB2 PRO A 33 2.129 -7.271 -0.038 1.00 0.00 H new ATOM 0 HB3 PRO A 33 3.552 -7.543 -1.024 1.00 0.00 H new ATOM 0 HG2 PRO A 33 0.717 -8.465 -1.503 1.00 0.00 H new ATOM 0 HG3 PRO A 33 1.840 -7.743 -2.638 1.00 0.00 H new ATOM 0 HD2 PRO A 33 1.445 -10.439 -2.537 1.00 0.00 H new ATOM 0 HD3 PRO A 33 2.995 -9.756 -2.984 1.00 0.00 H new ATOM 562 N VAL A 34 2.178 -8.981 2.376 1.00 0.00 N ATOM 563 CA VAL A 34 1.484 -9.376 3.590 1.00 0.00 C ATOM 564 C VAL A 34 0.706 -8.180 4.141 1.00 0.00 C ATOM 565 O VAL A 34 -0.256 -8.352 4.889 1.00 0.00 O ATOM 566 CB VAL A 34 2.458 -9.902 4.661 1.00 0.00 C ATOM 567 CG1 VAL A 34 3.191 -11.136 4.156 1.00 0.00 C ATOM 568 CG2 VAL A 34 3.450 -8.819 5.057 1.00 0.00 C ATOM 0 H VAL A 34 2.877 -8.249 2.503 1.00 0.00 H new ATOM 0 HA VAL A 34 0.800 -10.187 3.339 1.00 0.00 H new ATOM 0 HB VAL A 34 1.881 -10.181 5.543 1.00 0.00 H new ATOM 0 HG11 VAL A 34 3.875 -11.494 4.926 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.469 -11.918 3.921 1.00 0.00 H new ATOM 0 HG13 VAL A 34 3.756 -10.882 3.259 1.00 0.00 H new ATOM 0 HG21 VAL A 34 4.130 -9.208 5.814 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.020 -8.510 4.181 1.00 0.00 H new ATOM 0 HG23 VAL A 34 2.911 -7.961 5.460 1.00 0.00 H new ATOM 578 N LYS A 35 1.151 -6.996 3.750 1.00 0.00 N ATOM 579 CA LYS A 35 0.514 -5.771 4.205 1.00 0.00 C ATOM 580 C LYS A 35 0.460 -4.770 3.049 1.00 0.00 C ATOM 581 O LYS A 35 1.440 -4.601 2.323 1.00 0.00 O ATOM 582 CB LYS A 35 1.264 -5.179 5.401 1.00 0.00 C ATOM 583 CG LYS A 35 1.120 -5.976 6.690 1.00 0.00 C ATOM 584 CD LYS A 35 1.854 -5.303 7.840 1.00 0.00 C ATOM 585 CE LYS A 35 1.009 -4.207 8.471 1.00 0.00 C ATOM 586 NZ LYS A 35 1.645 -3.648 9.695 1.00 0.00 N ATOM 0 H LYS A 35 1.944 -6.858 3.124 1.00 0.00 H new ATOM 0 HA LYS A 35 -0.501 -5.996 4.532 1.00 0.00 H new ATOM 0 HB2 LYS A 35 2.322 -5.105 5.150 1.00 0.00 H new ATOM 0 HB3 LYS A 35 0.905 -4.164 5.573 1.00 0.00 H new ATOM 0 HG2 LYS A 35 0.064 -6.079 6.940 1.00 0.00 H new ATOM 0 HG3 LYS A 35 1.513 -6.982 6.544 1.00 0.00 H new ATOM 0 HD2 LYS A 35 2.111 -6.046 8.595 1.00 0.00 H new ATOM 0 HD3 LYS A 35 2.791 -4.879 7.478 1.00 0.00 H new ATOM 0 HE2 LYS A 35 0.852 -3.408 7.747 1.00 0.00 H new ATOM 0 HE3 LYS A 35 0.027 -4.606 8.723 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 1.037 -2.904 10.094 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 1.772 -4.405 10.397 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 2.572 -3.244 9.451 1.00 0.00 H new ATOM 600 N ARG A 36 -0.693 -4.132 2.911 1.00 0.00 N ATOM 601 CA ARG A 36 -0.865 -3.103 1.902 1.00 0.00 C ATOM 602 C ARG A 36 -1.685 -1.940 2.463 1.00 0.00 C ATOM 603 O ARG A 36 -2.531 -2.135 3.333 1.00 0.00 O ATOM 604 CB ARG A 36 -1.465 -3.652 0.615 1.00 0.00 C ATOM 605 CG ARG A 36 -0.695 -4.805 -0.009 1.00 0.00 C ATOM 606 CD ARG A 36 -1.115 -6.148 0.465 1.00 0.00 C ATOM 607 NE ARG A 36 -2.504 -6.478 0.188 1.00 0.00 N ATOM 608 CZ ARG A 36 -2.961 -6.932 -0.995 1.00 0.00 C ATOM 609 NH1 ARG A 36 -2.154 -7.075 -2.023 1.00 0.00 N ATOM 610 NH2 ARG A 36 -4.249 -7.207 -1.103 1.00 0.00 N ATOM 0 H ARG A 36 -1.519 -4.309 3.483 1.00 0.00 H new ATOM 0 HA ARG A 36 0.123 -2.726 1.638 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -2.484 -3.982 0.818 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -1.531 -2.843 -0.112 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -0.813 -4.761 -1.092 1.00 0.00 H new ATOM 0 HG3 ARG A 36 0.366 -4.674 0.202 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -0.477 -6.899 0.000 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -0.948 -6.209 1.540 1.00 0.00 H new ATOM 0 HE ARG A 36 -3.180 -6.357 0.943 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -1.165 -6.841 -1.932 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -2.516 -7.420 -2.912 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -4.868 -7.074 -0.303 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -4.624 -7.552 -1.986 1.00 0.00 H new ATOM 624 N GLY A 37 -1.405 -0.755 1.940 1.00 0.00 N ATOM 625 CA GLY A 37 -2.050 0.451 2.431 1.00 0.00 C ATOM 626 C GLY A 37 -1.592 1.679 1.643 1.00 0.00 C ATOM 627 O GLY A 37 -1.005 1.549 0.570 1.00 0.00 O ATOM 0 H GLY A 37 -0.740 -0.604 1.181 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -3.132 0.347 2.352 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -1.819 0.586 3.488 1.00 0.00 H new ATOM 631 N CYS A 38 -1.876 2.846 2.206 1.00 0.00 N ATOM 632 CA CYS A 38 -1.584 4.095 1.527 1.00 0.00 C ATOM 633 C CYS A 38 -0.390 4.753 2.222 1.00 0.00 C ATOM 634 O CYS A 38 -0.162 4.531 3.411 1.00 0.00 O ATOM 635 CB CYS A 38 -2.862 4.911 1.726 1.00 0.00 C ATOM 636 SG CYS A 38 -4.360 4.121 1.092 1.00 0.00 S ATOM 0 H CYS A 38 -2.305 2.951 3.125 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.327 3.992 0.473 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -2.992 5.106 2.791 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -2.741 5.878 1.237 1.00 0.00 H new ATOM 642 N ILE A 39 0.338 5.547 1.453 1.00 0.00 N ATOM 643 CA ILE A 39 1.349 6.422 2.024 1.00 0.00 C ATOM 644 C ILE A 39 1.671 7.538 1.029 1.00 0.00 C ATOM 645 O ILE A 39 1.368 7.426 -0.158 1.00 0.00 O ATOM 646 CB ILE A 39 2.635 5.656 2.382 1.00 0.00 C ATOM 647 CG1 ILE A 39 3.523 6.503 3.297 1.00 0.00 C ATOM 648 CG2 ILE A 39 3.388 5.261 1.120 1.00 0.00 C ATOM 649 CD1 ILE A 39 4.526 5.696 4.091 1.00 0.00 C ATOM 0 H ILE A 39 0.249 5.604 0.438 1.00 0.00 H new ATOM 0 HA ILE A 39 0.950 6.843 2.947 1.00 0.00 H new ATOM 0 HB ILE A 39 2.360 4.746 2.916 1.00 0.00 H new ATOM 0 HG12 ILE A 39 4.057 7.236 2.692 1.00 0.00 H new ATOM 0 HG13 ILE A 39 2.890 7.060 3.988 1.00 0.00 H new ATOM 0 HG21 ILE A 39 4.295 4.720 1.391 1.00 0.00 H new ATOM 0 HG22 ILE A 39 2.755 4.622 0.504 1.00 0.00 H new ATOM 0 HG23 ILE A 39 3.654 6.157 0.560 1.00 0.00 H new ATOM 0 HD11 ILE A 39 5.118 6.365 4.715 1.00 0.00 H new ATOM 0 HD12 ILE A 39 3.999 4.981 4.723 1.00 0.00 H new ATOM 0 HD13 ILE A 39 5.184 5.160 3.407 1.00 0.00 H new ATOM 661 N ASP A 40 2.283 8.592 1.548 1.00 0.00 N ATOM 662 CA ASP A 40 2.666 9.722 0.718 1.00 0.00 C ATOM 663 C ASP A 40 4.080 9.494 0.177 1.00 0.00 C ATOM 664 O ASP A 40 4.324 9.654 -1.016 1.00 0.00 O ATOM 665 CB ASP A 40 2.594 11.030 1.509 1.00 0.00 C ATOM 666 CG ASP A 40 3.348 11.008 2.832 1.00 0.00 C ATOM 667 OD1 ASP A 40 3.766 9.949 3.238 1.00 0.00 O ATOM 668 OD2 ASP A 40 3.635 12.062 3.347 1.00 0.00 O ATOM 0 H ASP A 40 2.524 8.688 2.535 1.00 0.00 H new ATOM 0 HA ASP A 40 1.970 9.803 -0.117 1.00 0.00 H new ATOM 0 HB2 ASP A 40 2.991 11.836 0.892 1.00 0.00 H new ATOM 0 HB3 ASP A 40 1.548 11.265 1.705 1.00 0.00 H new ATOM 674 N VAL A 41 4.973 9.122 1.083 1.00 0.00 N ATOM 675 CA VAL A 41 6.367 8.927 0.724 1.00 0.00 C ATOM 676 C VAL A 41 6.726 7.447 0.880 1.00 0.00 C ATOM 677 O VAL A 41 6.497 6.857 1.934 1.00 0.00 O ATOM 678 CB VAL A 41 7.310 9.783 1.589 1.00 0.00 C ATOM 679 CG1 VAL A 41 8.760 9.547 1.192 1.00 0.00 C ATOM 680 CG2 VAL A 41 6.957 11.258 1.461 1.00 0.00 C ATOM 0 H VAL A 41 4.758 8.951 2.065 1.00 0.00 H new ATOM 0 HA VAL A 41 6.495 9.241 -0.312 1.00 0.00 H new ATOM 0 HB VAL A 41 7.186 9.487 2.631 1.00 0.00 H new ATOM 0 HG11 VAL A 41 9.412 10.160 1.814 1.00 0.00 H new ATOM 0 HG12 VAL A 41 9.009 8.495 1.332 1.00 0.00 H new ATOM 0 HG13 VAL A 41 8.899 9.816 0.145 1.00 0.00 H new ATOM 0 HG21 VAL A 41 7.633 11.849 2.079 1.00 0.00 H new ATOM 0 HG22 VAL A 41 7.054 11.566 0.420 1.00 0.00 H new ATOM 0 HG23 VAL A 41 5.931 11.417 1.792 1.00 0.00 H new ATOM 690 N CYS A 42 7.281 6.892 -0.187 1.00 0.00 N ATOM 691 CA CYS A 42 7.539 5.463 -0.238 1.00 0.00 C ATOM 692 C CYS A 42 8.671 5.143 0.740 1.00 0.00 C ATOM 693 O CYS A 42 9.757 5.710 0.645 1.00 0.00 O ATOM 694 CB CYS A 42 7.865 4.997 -1.659 1.00 0.00 C ATOM 695 SG CYS A 42 8.015 3.183 -1.856 1.00 0.00 S ATOM 0 H CYS A 42 7.559 7.406 -1.023 1.00 0.00 H new ATOM 0 HA CYS A 42 6.641 4.919 0.056 1.00 0.00 H new ATOM 0 HB2 CYS A 42 7.088 5.358 -2.332 1.00 0.00 H new ATOM 0 HB3 CYS A 42 8.800 5.461 -1.973 1.00 0.00 H new ATOM 701 N PRO A 43 8.368 4.213 1.686 1.00 0.00 N ATOM 702 CA PRO A 43 9.344 3.814 2.685 1.00 0.00 C ATOM 703 C PRO A 43 10.459 2.976 2.058 1.00 0.00 C ATOM 704 O PRO A 43 10.197 2.121 1.212 1.00 0.00 O ATOM 705 CB PRO A 43 8.526 3.022 3.708 1.00 0.00 C ATOM 706 CG PRO A 43 7.369 2.494 2.931 1.00 0.00 C ATOM 707 CD PRO A 43 7.064 3.550 1.902 1.00 0.00 C ATOM 0 HA PRO A 43 9.855 4.660 3.145 1.00 0.00 H new ATOM 0 HB2 PRO A 43 9.112 2.214 4.145 1.00 0.00 H new ATOM 0 HB3 PRO A 43 8.196 3.657 4.530 1.00 0.00 H new ATOM 0 HG2 PRO A 43 7.615 1.543 2.458 1.00 0.00 H new ATOM 0 HG3 PRO A 43 6.510 2.316 3.578 1.00 0.00 H new ATOM 0 HD2 PRO A 43 6.679 3.113 0.981 1.00 0.00 H new ATOM 0 HD3 PRO A 43 6.311 4.253 2.260 1.00 0.00 H new ATOM 715 N LYS A 44 11.679 3.247 2.495 1.00 0.00 N ATOM 716 CA LYS A 44 12.838 2.546 1.969 1.00 0.00 C ATOM 717 C LYS A 44 12.812 1.094 2.448 1.00 0.00 C ATOM 718 O LYS A 44 12.178 0.781 3.454 1.00 0.00 O ATOM 719 CB LYS A 44 14.133 3.235 2.398 1.00 0.00 C ATOM 720 CG LYS A 44 14.332 4.625 1.810 1.00 0.00 C ATOM 721 CD LYS A 44 15.634 5.249 2.289 1.00 0.00 C ATOM 722 CE LYS A 44 15.860 6.615 1.658 1.00 0.00 C ATOM 723 NZ LYS A 44 17.128 7.240 2.123 1.00 0.00 N ATOM 0 H LYS A 44 11.891 3.944 3.209 1.00 0.00 H new ATOM 0 HA LYS A 44 12.801 2.565 0.880 1.00 0.00 H new ATOM 0 HB2 LYS A 44 14.148 3.309 3.485 1.00 0.00 H new ATOM 0 HB3 LYS A 44 14.976 2.608 2.109 1.00 0.00 H new ATOM 0 HG2 LYS A 44 14.335 4.564 0.722 1.00 0.00 H new ATOM 0 HG3 LYS A 44 13.495 5.264 2.092 1.00 0.00 H new ATOM 0 HD2 LYS A 44 15.615 5.347 3.374 1.00 0.00 H new ATOM 0 HD3 LYS A 44 16.467 4.591 2.043 1.00 0.00 H new ATOM 0 HE2 LYS A 44 15.882 6.514 0.573 1.00 0.00 H new ATOM 0 HE3 LYS A 44 15.023 7.270 1.900 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 17.244 8.169 1.670 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 17.098 7.360 3.156 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 17.930 6.628 1.869 1.00 0.00 H new ATOM 737 N ASN A 45 13.509 0.245 1.706 1.00 0.00 N ATOM 738 CA ASN A 45 13.474 -1.183 1.969 1.00 0.00 C ATOM 739 C ASN A 45 14.294 -1.488 3.225 1.00 0.00 C ATOM 740 O ASN A 45 15.322 -0.855 3.466 1.00 0.00 O ATOM 741 CB ASN A 45 13.978 -1.988 0.785 1.00 0.00 C ATOM 742 CG ASN A 45 13.086 -1.910 -0.423 1.00 0.00 C ATOM 743 OD1 ASN A 45 11.881 -1.655 -0.315 1.00 0.00 O ATOM 744 ND2 ASN A 45 13.653 -2.207 -1.564 1.00 0.00 N ATOM 0 H ASN A 45 14.101 0.520 0.922 1.00 0.00 H new ATOM 0 HA ASN A 45 12.437 -1.478 2.132 1.00 0.00 H new ATOM 0 HB2 ASN A 45 14.973 -1.635 0.514 1.00 0.00 H new ATOM 0 HB3 ASN A 45 14.080 -3.031 1.083 1.00 0.00 H new ATOM 0 HD21 ASN A 45 13.096 -2.236 -2.418 1.00 0.00 H new ATOM 0 HD22 ASN A 45 14.652 -2.410 -1.600 1.00 0.00 H new ATOM 751 N SER A 46 13.810 -2.453 3.990 1.00 0.00 N ATOM 752 CA SER A 46 14.503 -2.871 5.198 1.00 0.00 C ATOM 753 C SER A 46 15.067 -4.280 5.015 1.00 0.00 C ATOM 754 O SER A 46 14.854 -4.911 3.980 1.00 0.00 O ATOM 755 CB SER A 46 13.566 -2.815 6.388 1.00 0.00 C ATOM 756 OG SER A 46 12.549 -3.775 6.304 1.00 0.00 O ATOM 0 H SER A 46 12.945 -2.959 3.798 1.00 0.00 H new ATOM 0 HA SER A 46 15.332 -2.189 5.387 1.00 0.00 H new ATOM 0 HB2 SER A 46 14.135 -2.970 7.305 1.00 0.00 H new ATOM 0 HB3 SER A 46 13.122 -1.822 6.453 1.00 0.00 H new ATOM 0 HG SER A 46 12.383 -3.994 5.363 1.00 0.00 H new ATOM 762 N LEU A 47 15.780 -4.734 6.036 1.00 0.00 N ATOM 763 CA LEU A 47 16.434 -6.031 5.975 1.00 0.00 C ATOM 764 C LEU A 47 15.390 -7.133 6.164 1.00 0.00 C ATOM 765 O LEU A 47 15.567 -8.250 5.677 1.00 0.00 O ATOM 766 CB LEU A 47 17.535 -6.128 7.038 1.00 0.00 C ATOM 767 CG LEU A 47 18.701 -5.148 6.862 1.00 0.00 C ATOM 768 CD1 LEU A 47 19.658 -5.257 8.043 1.00 0.00 C ATOM 769 CD2 LEU A 47 19.422 -5.442 5.555 1.00 0.00 C ATOM 0 H LEU A 47 15.919 -4.227 6.910 1.00 0.00 H new ATOM 0 HA LEU A 47 16.905 -6.154 5.000 1.00 0.00 H new ATOM 0 HB2 LEU A 47 17.087 -5.963 8.018 1.00 0.00 H new ATOM 0 HB3 LEU A 47 17.931 -7.143 7.036 1.00 0.00 H new ATOM 0 HG LEU A 47 18.316 -4.129 6.827 1.00 0.00 H new ATOM 0 HD11 LEU A 47 20.483 -4.557 7.909 1.00 0.00 H new ATOM 0 HD12 LEU A 47 19.127 -5.020 8.965 1.00 0.00 H new ATOM 0 HD13 LEU A 47 20.050 -6.272 8.101 1.00 0.00 H new ATOM 0 HD21 LEU A 47 20.250 -4.744 5.432 1.00 0.00 H new ATOM 0 HD22 LEU A 47 19.806 -6.462 5.573 1.00 0.00 H new ATOM 0 HD23 LEU A 47 18.727 -5.331 4.723 1.00 0.00 H new ATOM 781 N LEU A 48 14.325 -6.781 6.866 1.00 0.00 N ATOM 782 CA LEU A 48 13.335 -7.766 7.268 1.00 0.00 C ATOM 783 C LEU A 48 12.192 -7.779 6.251 1.00 0.00 C ATOM 784 O LEU A 48 11.786 -8.841 5.782 1.00 0.00 O ATOM 785 CB LEU A 48 12.812 -7.459 8.678 1.00 0.00 C ATOM 786 CG LEU A 48 13.868 -7.503 9.789 1.00 0.00 C ATOM 787 CD1 LEU A 48 13.244 -7.101 11.119 1.00 0.00 C ATOM 788 CD2 LEU A 48 14.462 -8.902 9.873 1.00 0.00 C ATOM 0 H LEU A 48 14.125 -5.827 7.167 1.00 0.00 H new ATOM 0 HA LEU A 48 13.797 -8.753 7.294 1.00 0.00 H new ATOM 0 HB2 LEU A 48 12.355 -6.469 8.671 1.00 0.00 H new ATOM 0 HB3 LEU A 48 12.024 -8.172 8.919 1.00 0.00 H new ATOM 0 HG LEU A 48 14.666 -6.797 9.559 1.00 0.00 H new ATOM 0 HD11 LEU A 48 14.002 -7.135 11.902 1.00 0.00 H new ATOM 0 HD12 LEU A 48 12.846 -6.089 11.043 1.00 0.00 H new ATOM 0 HD13 LEU A 48 12.437 -7.791 11.365 1.00 0.00 H new ATOM 0 HD21 LEU A 48 15.212 -8.932 10.663 1.00 0.00 H new ATOM 0 HD22 LEU A 48 13.672 -9.620 10.095 1.00 0.00 H new ATOM 0 HD23 LEU A 48 14.927 -9.158 8.921 1.00 0.00 H new ATOM 800 N VAL A 49 11.708 -6.586 5.937 1.00 0.00 N ATOM 801 CA VAL A 49 10.558 -6.453 5.058 1.00 0.00 C ATOM 802 C VAL A 49 10.925 -5.542 3.885 1.00 0.00 C ATOM 803 O VAL A 49 11.714 -4.611 4.037 1.00 0.00 O ATOM 804 CB VAL A 49 9.332 -5.883 5.797 1.00 0.00 C ATOM 805 CG1 VAL A 49 8.861 -6.851 6.871 1.00 0.00 C ATOM 806 CG2 VAL A 49 9.661 -4.529 6.408 1.00 0.00 C ATOM 0 H VAL A 49 12.091 -5.703 6.275 1.00 0.00 H new ATOM 0 HA VAL A 49 10.291 -7.446 4.697 1.00 0.00 H new ATOM 0 HB VAL A 49 8.526 -5.749 5.076 1.00 0.00 H new ATOM 0 HG11 VAL A 49 7.994 -6.433 7.383 1.00 0.00 H new ATOM 0 HG12 VAL A 49 8.587 -7.800 6.411 1.00 0.00 H new ATOM 0 HG13 VAL A 49 9.663 -7.015 7.590 1.00 0.00 H new ATOM 0 HG21 VAL A 49 8.784 -4.141 6.926 1.00 0.00 H new ATOM 0 HG22 VAL A 49 10.482 -4.639 7.117 1.00 0.00 H new ATOM 0 HG23 VAL A 49 9.953 -3.835 5.620 1.00 0.00 H new ATOM 816 N LYS A 50 10.333 -5.843 2.736 1.00 0.00 N ATOM 817 CA LYS A 50 10.568 -5.047 1.543 1.00 0.00 C ATOM 818 C LYS A 50 9.334 -4.191 1.255 1.00 0.00 C ATOM 819 O LYS A 50 8.205 -4.620 1.497 1.00 0.00 O ATOM 820 CB LYS A 50 10.897 -5.943 0.347 1.00 0.00 C ATOM 821 CG LYS A 50 11.129 -5.191 -0.957 1.00 0.00 C ATOM 822 CD LYS A 50 11.397 -6.149 -2.108 1.00 0.00 C ATOM 823 CE LYS A 50 11.569 -5.402 -3.422 1.00 0.00 C ATOM 824 NZ LYS A 50 11.781 -6.331 -4.566 1.00 0.00 N ATOM 0 H LYS A 50 9.692 -6.626 2.607 1.00 0.00 H new ATOM 0 HA LYS A 50 11.425 -4.395 1.712 1.00 0.00 H new ATOM 0 HB2 LYS A 50 11.788 -6.526 0.580 1.00 0.00 H new ATOM 0 HB3 LYS A 50 10.081 -6.651 0.204 1.00 0.00 H new ATOM 0 HG2 LYS A 50 10.257 -4.579 -1.186 1.00 0.00 H new ATOM 0 HG3 LYS A 50 11.974 -4.512 -0.842 1.00 0.00 H new ATOM 0 HD2 LYS A 50 12.295 -6.731 -1.898 1.00 0.00 H new ATOM 0 HD3 LYS A 50 10.572 -6.856 -2.195 1.00 0.00 H new ATOM 0 HE2 LYS A 50 10.687 -4.790 -3.610 1.00 0.00 H new ATOM 0 HE3 LYS A 50 12.417 -4.722 -3.345 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 11.894 -5.782 -5.442 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 12.637 -6.897 -4.399 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 10.960 -6.963 -4.657 1.00 0.00 H new ATOM 838 N TYR A 51 9.588 -2.998 0.741 1.00 0.00 N ATOM 839 CA TYR A 51 8.513 -2.066 0.445 1.00 0.00 C ATOM 840 C TYR A 51 8.434 -1.777 -1.056 1.00 0.00 C ATOM 841 O TYR A 51 9.430 -1.403 -1.673 1.00 0.00 O ATOM 842 CB TYR A 51 8.706 -0.763 1.225 1.00 0.00 C ATOM 843 CG TYR A 51 8.644 -0.934 2.727 1.00 0.00 C ATOM 844 CD1 TYR A 51 9.793 -1.180 3.464 1.00 0.00 C ATOM 845 CD2 TYR A 51 7.437 -0.846 3.403 1.00 0.00 C ATOM 846 CE1 TYR A 51 9.742 -1.337 4.835 1.00 0.00 C ATOM 847 CE2 TYR A 51 7.374 -1.000 4.774 1.00 0.00 C ATOM 848 CZ TYR A 51 8.529 -1.246 5.488 1.00 0.00 C ATOM 849 OH TYR A 51 8.472 -1.400 6.853 1.00 0.00 O ATOM 0 H TYR A 51 10.523 -2.654 0.521 1.00 0.00 H new ATOM 0 HA TYR A 51 7.574 -2.526 0.753 1.00 0.00 H new ATOM 0 HB2 TYR A 51 9.670 -0.330 0.958 1.00 0.00 H new ATOM 0 HB3 TYR A 51 7.941 -0.050 0.918 1.00 0.00 H new ATOM 0 HD1 TYR A 51 10.744 -1.250 2.957 1.00 0.00 H new ATOM 0 HD2 TYR A 51 6.531 -0.654 2.848 1.00 0.00 H new ATOM 0 HE1 TYR A 51 10.646 -1.530 5.393 1.00 0.00 H new ATOM 0 HE2 TYR A 51 6.425 -0.928 5.285 1.00 0.00 H new ATOM 0 HH TYR A 51 7.544 -1.306 7.154 1.00 0.00 H new ATOM 859 N VAL A 52 7.240 -1.964 -1.600 1.00 0.00 N ATOM 860 CA VAL A 52 6.982 -1.594 -2.981 1.00 0.00 C ATOM 861 C VAL A 52 5.785 -0.642 -3.034 1.00 0.00 C ATOM 862 O VAL A 52 4.725 -0.943 -2.487 1.00 0.00 O ATOM 863 CB VAL A 52 6.707 -2.825 -3.865 1.00 0.00 C ATOM 864 CG1 VAL A 52 6.477 -2.405 -5.309 1.00 0.00 C ATOM 865 CG2 VAL A 52 7.862 -3.812 -3.777 1.00 0.00 C ATOM 0 H VAL A 52 6.441 -2.367 -1.110 1.00 0.00 H new ATOM 0 HA VAL A 52 7.874 -1.102 -3.370 1.00 0.00 H new ATOM 0 HB VAL A 52 5.804 -3.315 -3.501 1.00 0.00 H new ATOM 0 HG11 VAL A 52 6.284 -3.288 -5.918 1.00 0.00 H new ATOM 0 HG12 VAL A 52 5.619 -1.734 -5.361 1.00 0.00 H new ATOM 0 HG13 VAL A 52 7.362 -1.891 -5.684 1.00 0.00 H new ATOM 0 HG21 VAL A 52 7.651 -4.676 -4.408 1.00 0.00 H new ATOM 0 HG22 VAL A 52 8.779 -3.330 -4.116 1.00 0.00 H new ATOM 0 HG23 VAL A 52 7.984 -4.138 -2.744 1.00 0.00 H new ATOM 875 N CYS A 53 5.995 0.485 -3.697 1.00 0.00 N ATOM 876 CA CYS A 53 4.951 1.490 -3.813 1.00 0.00 C ATOM 877 C CYS A 53 4.638 1.691 -5.297 1.00 0.00 C ATOM 878 O CYS A 53 5.439 1.326 -6.157 1.00 0.00 O ATOM 879 CB CYS A 53 5.349 2.801 -3.131 1.00 0.00 C ATOM 880 SG CYS A 53 6.118 2.604 -1.481 1.00 0.00 S ATOM 0 H CYS A 53 6.872 0.725 -4.159 1.00 0.00 H new ATOM 0 HA CYS A 53 4.054 1.146 -3.298 1.00 0.00 H new ATOM 0 HB2 CYS A 53 6.044 3.335 -3.779 1.00 0.00 H new ATOM 0 HB3 CYS A 53 4.462 3.426 -3.031 1.00 0.00 H new ATOM 886 N CYS A 54 3.477 2.274 -5.552 1.00 0.00 N ATOM 887 CA CYS A 54 3.091 2.614 -6.911 1.00 0.00 C ATOM 888 C CYS A 54 1.997 3.680 -6.846 1.00 0.00 C ATOM 889 O CYS A 54 1.220 3.721 -5.895 1.00 0.00 O ATOM 890 CB CYS A 54 2.642 1.382 -7.697 1.00 0.00 C ATOM 891 SG CYS A 54 1.569 0.228 -6.768 1.00 0.00 S ATOM 0 H CYS A 54 2.790 2.520 -4.840 1.00 0.00 H new ATOM 0 HA CYS A 54 3.952 3.011 -7.448 1.00 0.00 H new ATOM 0 HB2 CYS A 54 2.110 1.712 -8.589 1.00 0.00 H new ATOM 0 HB3 CYS A 54 3.526 0.842 -8.035 1.00 0.00 H new ATOM 897 N ASN A 55 1.972 4.518 -7.874 1.00 0.00 N ATOM 898 CA ASN A 55 1.381 5.841 -7.746 1.00 0.00 C ATOM 899 C ASN A 55 0.012 5.852 -8.428 1.00 0.00 C ATOM 900 O ASN A 55 -0.399 6.868 -8.986 1.00 0.00 O ATOM 901 CB ASN A 55 2.280 6.919 -8.322 1.00 0.00 C ATOM 902 CG ASN A 55 2.541 6.766 -9.795 1.00 0.00 C ATOM 903 OD1 ASN A 55 2.209 5.742 -10.402 1.00 0.00 O ATOM 904 ND2 ASN A 55 3.207 7.744 -10.355 1.00 0.00 N ATOM 0 H ASN A 55 2.351 4.307 -8.797 1.00 0.00 H new ATOM 0 HA ASN A 55 1.261 6.064 -6.686 1.00 0.00 H new ATOM 0 HB2 ASN A 55 1.825 7.893 -8.142 1.00 0.00 H new ATOM 0 HB3 ASN A 55 3.232 6.908 -7.790 1.00 0.00 H new ATOM 0 HD21 ASN A 55 3.476 7.681 -11.337 1.00 0.00 H new ATOM 0 HD22 ASN A 55 3.457 8.569 -9.809 1.00 0.00 H new ATOM 911 N THR A 56 -0.656 4.710 -8.359 1.00 0.00 N ATOM 912 CA THR A 56 -2.013 4.605 -8.873 1.00 0.00 C ATOM 913 C THR A 56 -2.898 3.839 -7.888 1.00 0.00 C ATOM 914 O THR A 56 -2.406 3.297 -6.899 1.00 0.00 O ATOM 915 CB THR A 56 -2.049 3.905 -10.244 1.00 0.00 C ATOM 916 OG1 THR A 56 -1.476 2.596 -10.130 1.00 0.00 O ATOM 917 CG2 THR A 56 -1.269 4.709 -11.273 1.00 0.00 C ATOM 0 H THR A 56 -0.284 3.850 -7.956 1.00 0.00 H new ATOM 0 HA THR A 56 -2.393 5.619 -8.996 1.00 0.00 H new ATOM 0 HB THR A 56 -3.086 3.827 -10.569 1.00 0.00 H new ATOM 0 HG1 THR A 56 -1.501 2.151 -11.003 1.00 0.00 H new ATOM 0 HG21 THR A 56 -1.305 4.200 -12.236 1.00 0.00 H new ATOM 0 HG22 THR A 56 -1.710 5.701 -11.370 1.00 0.00 H new ATOM 0 HG23 THR A 56 -0.232 4.803 -10.951 1.00 0.00 H new ATOM 925 N ASP A 57 -4.187 3.818 -8.194 1.00 0.00 N ATOM 926 CA ASP A 57 -5.165 3.262 -7.272 1.00 0.00 C ATOM 927 C ASP A 57 -5.079 1.735 -7.309 1.00 0.00 C ATOM 928 O ASP A 57 -4.960 1.139 -8.378 1.00 0.00 O ATOM 929 CB ASP A 57 -6.577 3.735 -7.625 1.00 0.00 C ATOM 930 CG ASP A 57 -6.871 5.180 -7.243 1.00 0.00 C ATOM 931 OD1 ASP A 57 -6.765 5.501 -6.084 1.00 0.00 O ATOM 932 OD2 ASP A 57 -7.043 5.983 -8.129 1.00 0.00 O ATOM 0 H ASP A 57 -4.577 4.176 -9.066 1.00 0.00 H new ATOM 0 HA ASP A 57 -4.945 3.610 -6.263 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -6.729 3.618 -8.698 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -7.299 3.087 -7.128 1.00 0.00 H new ATOM 938 N ARG A 58 -5.143 1.143 -6.124 1.00 0.00 N ATOM 939 CA ARG A 58 -5.248 -0.303 -6.014 1.00 0.00 C ATOM 940 C ARG A 58 -4.179 -0.979 -6.876 1.00 0.00 C ATOM 941 O ARG A 58 -4.403 -2.064 -7.409 1.00 0.00 O ATOM 942 CB ARG A 58 -6.631 -0.789 -6.452 1.00 0.00 C ATOM 943 CG ARG A 58 -7.726 -0.203 -5.558 1.00 0.00 C ATOM 944 CD ARG A 58 -9.096 -0.307 -6.233 1.00 0.00 C ATOM 945 NE ARG A 58 -9.225 0.724 -7.284 1.00 0.00 N ATOM 946 CZ ARG A 58 -10.206 0.743 -8.209 1.00 0.00 C ATOM 947 NH1 ARG A 58 -10.223 1.715 -9.104 1.00 0.00 N ATOM 948 NH2 ARG A 58 -11.154 -0.218 -8.224 1.00 0.00 N ATOM 0 H ARG A 58 -5.124 1.638 -5.233 1.00 0.00 H new ATOM 0 HA ARG A 58 -5.097 -0.569 -4.968 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -6.810 -0.502 -7.488 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -6.668 -1.878 -6.412 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -7.745 -0.732 -4.605 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -7.502 0.841 -5.339 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -9.221 -1.298 -6.668 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -9.885 -0.182 -5.492 1.00 0.00 H new ATOM 0 HE ARG A 58 -8.528 1.468 -7.311 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -9.501 2.436 -9.088 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -10.958 1.745 -9.811 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -11.132 -0.967 -7.532 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -11.892 -0.195 -8.928 1.00 0.00 H new ATOM 962 N CYS A 59 -3.040 -0.308 -6.985 1.00 0.00 N ATOM 963 CA CYS A 59 -1.974 -0.783 -7.851 1.00 0.00 C ATOM 964 C CYS A 59 -1.174 -1.843 -7.092 1.00 0.00 C ATOM 965 O CYS A 59 -0.495 -2.667 -7.701 1.00 0.00 O ATOM 966 CB CYS A 59 -1.135 0.471 -8.098 1.00 0.00 C ATOM 967 SG CYS A 59 -0.255 1.084 -6.642 1.00 0.00 S ATOM 0 H CYS A 59 -2.833 0.559 -6.489 1.00 0.00 H new ATOM 0 HA CYS A 59 -2.312 -1.237 -8.782 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -0.409 0.258 -8.883 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -1.787 1.261 -8.472 1.00 0.00 H new ATOM 973 N ASN A 60 -1.281 -1.787 -5.773 1.00 0.00 N ATOM 974 CA ASN A 60 -0.662 -2.794 -4.927 1.00 0.00 C ATOM 975 C ASN A 60 -1.625 -3.970 -4.752 1.00 0.00 C ATOM 976 O ASN A 60 -1.447 -4.794 -3.855 1.00 0.00 O ATOM 977 CB ASN A 60 -0.343 -2.232 -3.541 1.00 0.00 C ATOM 978 CG ASN A 60 -1.605 -1.680 -2.871 1.00 0.00 C ATOM 979 OD1 ASN A 60 -2.710 -1.814 -3.368 1.00 0.00 O ATOM 980 ND2 ASN A 60 -1.377 -1.054 -1.720 1.00 0.00 N ATOM 981 OXT ASN A 60 -2.562 -4.094 -5.492 1.00 0.00 O ATOM 0 H ASN A 60 -1.787 -1.059 -5.268 1.00 0.00 H new ATOM 0 HA ASN A 60 0.263 -3.113 -5.407 1.00 0.00 H new ATOM 0 HB2 ASN A 60 0.092 -3.014 -2.918 1.00 0.00 H new ATOM 0 HB3 ASN A 60 0.403 -1.442 -3.627 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -2.154 -0.650 -1.197 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -0.425 -0.978 -1.361 1.00 0.00 H new TER 988 ASN A 60