USER MOD reduce.3.24.130724 H: found=0, std=0, add=475, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 488 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 161:sc= -0.115 (180deg=-0.632) USER MOD Set 1.2: A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 2 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0793) USER MOD Single : A 4 ASN : amide:sc= -1.13 K(o=-1.1,f=-4.6!) USER MOD Single : A 5 LYS NZ :NH3+ -152:sc= 0 (180deg=-0.35) 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=-0.000702 USER MOD Single : A 18 LYS NZ :NH3+ 165:sc= 0.72 (180deg=0.593) USER MOD Single : A 19 ASN : amide:sc= -0.397 K(o=-0.4,f=-3.7!) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -159:sc= 0 (180deg=-0.0527) USER MOD Single : A 26 MET CE :methyl 162:sc= -0.0463 (180deg=-0.407) USER MOD Single : A 27 MET CE :methyl -164:sc= -0.0503 (180deg=-0.369) 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= 0.743 K(o=0.74,f=-3.5!) USER MOD Single : A 46 SER OG : rot -47:sc= 1.52 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 ASN : amide:sc= 0.0579 K(o=0.058,f=-3.9!) USER MOD Single : A 56 THR OG1 : rot 180:sc= -1.24 USER MOD Single : A 60 ASN : amide:sc= -7.22! C(o=-7.2!,f=-14!) USER MOD ----------------------------------------------------------------- ATOM 40 N LYS A 2 -6.833 4.629 -3.473 1.00 0.00 N ATOM 41 CA LYS A 2 -7.260 3.413 -2.801 1.00 0.00 C ATOM 42 C LYS A 2 -6.126 2.388 -2.843 1.00 0.00 C ATOM 43 O LYS A 2 -5.415 2.285 -3.841 1.00 0.00 O ATOM 44 CB LYS A 2 -8.525 2.848 -3.450 1.00 0.00 C ATOM 45 CG LYS A 2 -9.636 3.870 -3.656 1.00 0.00 C ATOM 46 CD LYS A 2 -10.133 4.423 -2.329 1.00 0.00 C ATOM 47 CE LYS A 2 -11.308 5.369 -2.528 1.00 0.00 C ATOM 48 NZ LYS A 2 -10.923 6.579 -3.303 1.00 0.00 N ATOM 0 HA LYS A 2 -7.497 3.644 -1.762 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -8.262 2.416 -4.415 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -8.905 2.036 -2.830 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -9.271 4.687 -4.278 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -10.464 3.407 -4.192 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -10.432 3.600 -1.679 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -9.322 4.949 -1.825 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -12.111 4.846 -3.047 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -11.700 5.670 -1.556 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -11.711 7.258 -3.301 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -10.086 7.018 -2.868 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -10.702 6.308 -4.283 1.00 0.00 H new ATOM 62 N CYS A 3 -5.991 1.656 -1.746 1.00 0.00 N ATOM 63 CA CYS A 3 -5.068 0.534 -1.703 1.00 0.00 C ATOM 64 C CYS A 3 -5.865 -0.731 -1.374 1.00 0.00 C ATOM 65 O CYS A 3 -6.867 -0.667 -0.664 1.00 0.00 O ATOM 66 CB CYS A 3 -4.117 0.903 -0.565 1.00 0.00 C ATOM 67 SG CYS A 3 -3.329 2.522 -0.741 1.00 0.00 S ATOM 0 H CYS A 3 -6.506 1.818 -0.880 1.00 0.00 H new ATOM 0 HA CYS A 3 -4.534 0.347 -2.634 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.669 0.882 0.374 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.341 0.141 -0.495 1.00 0.00 H new ATOM 73 N ASN A 4 -5.389 -1.846 -1.906 1.00 0.00 N ATOM 74 CA ASN A 4 -6.030 -3.125 -1.658 1.00 0.00 C ATOM 75 C ASN A 4 -5.466 -3.735 -0.371 1.00 0.00 C ATOM 76 O ASN A 4 -4.271 -3.633 -0.106 1.00 0.00 O ATOM 77 CB ASN A 4 -5.863 -4.077 -2.827 1.00 0.00 C ATOM 78 CG ASN A 4 -6.334 -3.513 -4.140 1.00 0.00 C ATOM 79 OD1 ASN A 4 -7.451 -2.996 -4.251 1.00 0.00 O ATOM 80 ND2 ASN A 4 -5.521 -3.684 -5.151 1.00 0.00 N ATOM 0 H ASN A 4 -4.567 -1.890 -2.508 1.00 0.00 H new ATOM 0 HA ASN A 4 -7.100 -2.956 -1.540 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -4.811 -4.349 -2.915 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -6.413 -4.995 -2.618 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -5.799 -3.385 -6.086 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -4.609 -4.117 -5.005 1.00 0.00 H new ATOM 87 N LYS A 5 -6.354 -4.355 0.390 1.00 0.00 N ATOM 88 CA LYS A 5 -5.946 -5.066 1.590 1.00 0.00 C ATOM 89 C LYS A 5 -6.670 -6.412 1.651 1.00 0.00 C ATOM 90 O LYS A 5 -6.126 -7.433 1.234 1.00 0.00 O ATOM 91 CB LYS A 5 -6.237 -4.237 2.842 1.00 0.00 C ATOM 92 CG LYS A 5 -5.506 -2.903 2.898 1.00 0.00 C ATOM 93 CD LYS A 5 -5.606 -2.274 4.279 1.00 0.00 C ATOM 94 CE LYS A 5 -5.109 -0.835 4.270 1.00 0.00 C ATOM 95 NZ LYS A 5 -5.005 -0.274 5.645 1.00 0.00 N ATOM 0 H LYS A 5 -7.356 -4.380 0.199 1.00 0.00 H new ATOM 0 HA LYS A 5 -4.870 -5.238 1.553 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -7.310 -4.052 2.899 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -5.967 -4.822 3.721 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -4.458 -3.050 2.638 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -5.926 -2.224 2.156 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -6.641 -2.301 4.619 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -5.022 -2.858 4.990 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -4.134 -0.791 3.785 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -5.787 -0.221 3.678 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -5.135 0.757 5.610 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -5.740 -0.695 6.248 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -4.067 -0.492 6.039 1.00 0.00 H new ATOM 109 N LEU A 6 -7.887 -6.369 2.173 1.00 0.00 N ATOM 110 CA LEU A 6 -8.692 -7.574 2.293 1.00 0.00 C ATOM 111 C LEU A 6 -8.954 -8.148 0.899 1.00 0.00 C ATOM 112 O LEU A 6 -9.431 -7.440 0.013 1.00 0.00 O ATOM 113 CB LEU A 6 -10.009 -7.272 3.019 1.00 0.00 C ATOM 114 CG LEU A 6 -10.939 -8.477 3.213 1.00 0.00 C ATOM 115 CD1 LEU A 6 -10.282 -9.502 4.127 1.00 0.00 C ATOM 116 CD2 LEU A 6 -12.265 -8.009 3.792 1.00 0.00 C ATOM 0 H LEU A 6 -8.335 -5.520 2.517 1.00 0.00 H new ATOM 0 HA LEU A 6 -8.151 -8.313 2.884 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -9.778 -6.851 3.997 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -10.546 -6.505 2.460 1.00 0.00 H new ATOM 0 HG LEU A 6 -11.126 -8.950 2.249 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -10.950 -10.353 4.258 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -9.347 -9.840 3.681 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -10.079 -9.047 5.097 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -12.925 -8.866 3.929 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -12.092 -7.526 4.754 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -12.730 -7.299 3.108 1.00 0.00 H new ATOM 128 N VAL A 7 -8.633 -9.424 0.750 1.00 0.00 N ATOM 129 CA VAL A 7 -8.809 -10.095 -0.526 1.00 0.00 C ATOM 130 C VAL A 7 -10.304 -10.237 -0.823 1.00 0.00 C ATOM 131 O VAL A 7 -11.123 -10.245 0.095 1.00 0.00 O ATOM 132 CB VAL A 7 -8.141 -11.482 -0.543 1.00 0.00 C ATOM 133 CG1 VAL A 7 -6.640 -11.353 -0.330 1.00 0.00 C ATOM 134 CG2 VAL A 7 -8.753 -12.381 0.521 1.00 0.00 C ATOM 0 H VAL A 7 -8.252 -10.011 1.492 1.00 0.00 H new ATOM 0 HA VAL A 7 -8.328 -9.489 -1.294 1.00 0.00 H new ATOM 0 HB VAL A 7 -8.314 -11.935 -1.519 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -6.184 -12.343 -0.345 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -6.211 -10.744 -1.125 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -6.449 -10.880 0.633 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -8.269 -13.357 0.495 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -8.610 -11.931 1.504 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -9.819 -12.499 0.328 1.00 0.00 H new ATOM 144 N PRO A 8 -10.620 -10.345 -2.140 1.00 0.00 N ATOM 145 CA PRO A 8 -9.586 -10.343 -3.161 1.00 0.00 C ATOM 146 C PRO A 8 -9.190 -8.913 -3.536 1.00 0.00 C ATOM 147 O PRO A 8 -8.009 -8.621 -3.718 1.00 0.00 O ATOM 148 CB PRO A 8 -10.220 -11.097 -4.334 1.00 0.00 C ATOM 149 CG PRO A 8 -11.670 -10.761 -4.251 1.00 0.00 C ATOM 150 CD PRO A 8 -11.961 -10.606 -2.782 1.00 0.00 C ATOM 0 HA PRO A 8 -8.660 -10.814 -2.832 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -9.793 -10.782 -5.286 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -10.056 -12.171 -4.251 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -11.892 -9.843 -4.795 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -12.282 -11.548 -4.692 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -12.651 -9.782 -2.602 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -12.424 -11.505 -2.375 1.00 0.00 H new ATOM 158 N ILE A 9 -10.199 -8.062 -3.642 1.00 0.00 N ATOM 159 CA ILE A 9 -10.012 -6.750 -4.237 1.00 0.00 C ATOM 160 C ILE A 9 -10.244 -5.674 -3.175 1.00 0.00 C ATOM 161 O ILE A 9 -9.763 -4.549 -3.311 1.00 0.00 O ATOM 162 CB ILE A 9 -10.959 -6.519 -5.429 1.00 0.00 C ATOM 163 CG1 ILE A 9 -10.775 -7.617 -6.478 1.00 0.00 C ATOM 164 CG2 ILE A 9 -10.720 -5.148 -6.041 1.00 0.00 C ATOM 165 CD1 ILE A 9 -9.374 -7.698 -7.039 1.00 0.00 C ATOM 0 H ILE A 9 -11.149 -8.255 -3.326 1.00 0.00 H new ATOM 0 HA ILE A 9 -8.991 -6.693 -4.613 1.00 0.00 H new ATOM 0 HB ILE A 9 -11.986 -6.558 -5.067 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -11.034 -8.578 -6.033 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -11.474 -7.445 -7.296 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -11.398 -5.002 -6.882 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -10.901 -4.378 -5.291 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -9.689 -5.080 -6.389 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -9.323 -8.500 -7.776 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -9.117 -6.751 -7.514 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -8.670 -7.902 -6.232 1.00 0.00 H new ATOM 177 N ALA A 10 -10.981 -6.058 -2.143 1.00 0.00 N ATOM 178 CA ALA A 10 -11.447 -5.095 -1.159 1.00 0.00 C ATOM 179 C ALA A 10 -10.334 -4.091 -0.864 1.00 0.00 C ATOM 180 O ALA A 10 -9.178 -4.475 -0.681 1.00 0.00 O ATOM 181 CB ALA A 10 -11.913 -5.833 0.096 1.00 0.00 C ATOM 0 H ALA A 10 -11.267 -7.021 -1.967 1.00 0.00 H new ATOM 0 HA ALA A 10 -12.299 -4.536 -1.545 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -12.262 -5.111 0.834 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -12.727 -6.511 -0.162 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -11.083 -6.404 0.512 1.00 0.00 H new ATOM 187 N TYR A 11 -10.716 -2.824 -0.830 1.00 0.00 N ATOM 188 CA TYR A 11 -9.741 -1.749 -0.718 1.00 0.00 C ATOM 189 C TYR A 11 -10.161 -0.738 0.351 1.00 0.00 C ATOM 190 O TYR A 11 -11.336 -0.652 0.700 1.00 0.00 O ATOM 191 CB TYR A 11 -9.563 -1.050 -2.069 1.00 0.00 C ATOM 192 CG TYR A 11 -10.840 -0.463 -2.628 1.00 0.00 C ATOM 193 CD1 TYR A 11 -11.225 0.833 -2.319 1.00 0.00 C ATOM 194 CD2 TYR A 11 -11.655 -1.208 -3.468 1.00 0.00 C ATOM 195 CE1 TYR A 11 -12.390 1.373 -2.827 1.00 0.00 C ATOM 196 CE2 TYR A 11 -12.823 -0.678 -3.983 1.00 0.00 C ATOM 197 CZ TYR A 11 -13.187 0.613 -3.661 1.00 0.00 C ATOM 198 OH TYR A 11 -14.348 1.146 -4.171 1.00 0.00 O ATOM 0 H TYR A 11 -11.687 -2.515 -0.878 1.00 0.00 H new ATOM 0 HA TYR A 11 -8.788 -2.185 -0.418 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -8.826 -0.254 -1.961 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -9.159 -1.764 -2.786 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -10.603 1.431 -1.669 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -11.372 -2.218 -3.724 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -12.676 2.383 -2.574 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -13.447 -1.272 -4.634 1.00 0.00 H new ATOM 0 HH TYR A 11 -14.791 0.482 -4.740 1.00 0.00 H new ATOM 208 N LYS A 12 -9.175 0.001 0.838 1.00 0.00 N ATOM 209 CA LYS A 12 -9.429 1.007 1.856 1.00 0.00 C ATOM 210 C LYS A 12 -8.974 2.374 1.342 1.00 0.00 C ATOM 211 O LYS A 12 -8.084 2.458 0.496 1.00 0.00 O ATOM 212 CB LYS A 12 -8.712 0.654 3.160 1.00 0.00 C ATOM 213 CG LYS A 12 -9.256 -0.583 3.862 1.00 0.00 C ATOM 214 CD LYS A 12 -8.788 -0.650 5.308 1.00 0.00 C ATOM 215 CE LYS A 12 -9.352 -1.872 6.017 1.00 0.00 C ATOM 216 NZ LYS A 12 -8.971 -1.906 7.456 1.00 0.00 N ATOM 0 H LYS A 12 -8.200 -0.076 0.547 1.00 0.00 H new ATOM 0 HA LYS A 12 -10.498 1.040 2.065 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -7.654 0.501 2.949 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -8.782 1.503 3.840 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -10.345 -0.572 3.831 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -8.931 -1.478 3.331 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -7.699 -0.680 5.339 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -9.097 0.253 5.834 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -10.438 -1.873 5.929 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -8.992 -2.775 5.525 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -9.375 -2.754 7.902 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -7.935 -1.931 7.540 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -9.337 -1.057 7.932 1.00 0.00 H new ATOM 230 N THR A 13 -9.605 3.411 1.873 1.00 0.00 N ATOM 231 CA THR A 13 -9.416 4.751 1.346 1.00 0.00 C ATOM 232 C THR A 13 -8.209 5.419 2.010 1.00 0.00 C ATOM 233 O THR A 13 -8.124 5.480 3.236 1.00 0.00 O ATOM 234 CB THR A 13 -10.665 5.626 1.556 1.00 0.00 C ATOM 235 OG1 THR A 13 -11.794 5.014 0.916 1.00 0.00 O ATOM 236 CG2 THR A 13 -10.450 7.015 0.975 1.00 0.00 C ATOM 0 H THR A 13 -10.248 3.350 2.663 1.00 0.00 H new ATOM 0 HA THR A 13 -9.240 4.657 0.274 1.00 0.00 H new ATOM 0 HB THR A 13 -10.849 5.717 2.627 1.00 0.00 H new ATOM 0 HG1 THR A 13 -12.589 5.571 1.052 1.00 0.00 H new ATOM 0 HG21 THR A 13 -11.344 7.618 1.134 1.00 0.00 H new ATOM 0 HG22 THR A 13 -9.601 7.488 1.468 1.00 0.00 H new ATOM 0 HG23 THR A 13 -10.251 6.936 -0.094 1.00 0.00 H new ATOM 244 N CYS A 14 -7.306 5.903 1.169 1.00 0.00 N ATOM 245 CA CYS A 14 -6.116 6.577 1.657 1.00 0.00 C ATOM 246 C CYS A 14 -6.538 7.914 2.272 1.00 0.00 C ATOM 247 O CYS A 14 -7.434 8.581 1.756 1.00 0.00 O ATOM 248 CB CYS A 14 -5.075 6.762 0.549 1.00 0.00 C ATOM 249 SG CYS A 14 -4.354 5.208 -0.091 1.00 0.00 S ATOM 0 H CYS A 14 -7.375 5.841 0.153 1.00 0.00 H new ATOM 0 HA CYS A 14 -5.635 5.963 2.419 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -5.537 7.300 -0.279 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.269 7.391 0.928 1.00 0.00 H new ATOM 255 N PRO A 15 -5.855 8.273 3.392 1.00 0.00 N ATOM 256 CA PRO A 15 -6.152 9.517 4.082 1.00 0.00 C ATOM 257 C PRO A 15 -5.572 10.713 3.324 1.00 0.00 C ATOM 258 O PRO A 15 -4.604 10.571 2.580 1.00 0.00 O ATOM 259 CB PRO A 15 -5.512 9.338 5.462 1.00 0.00 C ATOM 260 CG PRO A 15 -4.344 8.446 5.218 1.00 0.00 C ATOM 261 CD PRO A 15 -4.788 7.494 4.139 1.00 0.00 C ATOM 0 HA PRO A 15 -7.220 9.721 4.156 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -5.200 10.294 5.882 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -6.211 8.892 6.169 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -3.471 9.018 4.903 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -4.063 7.910 6.124 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -3.962 7.217 3.484 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -5.186 6.570 4.559 1.00 0.00 H new ATOM 269 N GLU A 16 -6.191 11.865 3.538 1.00 0.00 N ATOM 270 CA GLU A 16 -5.694 13.103 2.959 1.00 0.00 C ATOM 271 C GLU A 16 -4.250 13.351 3.397 1.00 0.00 C ATOM 272 O GLU A 16 -3.919 13.194 4.571 1.00 0.00 O ATOM 273 CB GLU A 16 -6.585 14.280 3.359 1.00 0.00 C ATOM 274 CG GLU A 16 -6.161 15.618 2.769 1.00 0.00 C ATOM 275 CD GLU A 16 -7.111 16.715 3.164 1.00 0.00 C ATOM 276 OE1 GLU A 16 -8.059 16.432 3.857 1.00 0.00 O ATOM 277 OE2 GLU A 16 -6.829 17.852 2.868 1.00 0.00 O ATOM 0 H GLU A 16 -7.033 11.968 4.105 1.00 0.00 H new ATOM 0 HA GLU A 16 -5.717 13.011 1.873 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -7.608 14.068 3.049 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -6.592 14.362 4.446 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -5.155 15.865 3.109 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -6.121 15.542 1.682 1.00 0.00 H new ATOM 285 N GLY A 17 -3.430 13.736 2.431 1.00 0.00 N ATOM 286 CA GLY A 17 -2.016 13.957 2.691 1.00 0.00 C ATOM 287 C GLY A 17 -1.183 12.751 2.250 1.00 0.00 C ATOM 288 O GLY A 17 0.019 12.875 2.021 1.00 0.00 O ATOM 0 H GLY A 17 -3.717 13.901 1.466 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -1.680 14.849 2.162 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.862 14.141 3.754 1.00 0.00 H new ATOM 292 N LYS A 18 -1.856 11.613 2.143 1.00 0.00 N ATOM 293 CA LYS A 18 -1.241 10.436 1.557 1.00 0.00 C ATOM 294 C LYS A 18 -1.777 10.240 0.137 1.00 0.00 C ATOM 295 O LYS A 18 -2.896 10.647 -0.171 1.00 0.00 O ATOM 296 CB LYS A 18 -1.511 9.198 2.413 1.00 0.00 C ATOM 297 CG LYS A 18 -0.848 9.224 3.784 1.00 0.00 C ATOM 298 CD LYS A 18 -0.943 7.871 4.472 1.00 0.00 C ATOM 299 CE LYS A 18 0.035 7.768 5.632 1.00 0.00 C ATOM 300 NZ LYS A 18 0.051 6.404 6.227 1.00 0.00 N ATOM 0 H LYS A 18 -2.819 11.483 2.452 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.161 10.580 1.517 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.588 9.091 2.546 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.167 8.316 1.873 1.00 0.00 H new ATOM 0 HG2 LYS A 18 0.199 9.507 3.678 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -1.323 9.984 4.405 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -1.959 7.717 4.836 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.739 7.079 3.751 1.00 0.00 H new ATOM 0 HE2 LYS A 18 1.036 8.025 5.286 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.234 8.495 6.398 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 0.891 6.299 6.831 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.806 6.265 6.799 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 0.079 5.694 5.467 1.00 0.00 H new ATOM 314 N ASN A 19 -0.952 9.619 -0.691 1.00 0.00 N ATOM 315 CA ASN A 19 -1.234 9.545 -2.116 1.00 0.00 C ATOM 316 C ASN A 19 -0.977 8.122 -2.611 1.00 0.00 C ATOM 317 O ASN A 19 -1.820 7.533 -3.285 1.00 0.00 O ATOM 318 CB ASN A 19 -0.413 10.550 -2.906 1.00 0.00 C ATOM 319 CG ASN A 19 -0.742 10.577 -4.373 1.00 0.00 C ATOM 320 OD1 ASN A 19 -0.451 9.630 -5.113 1.00 0.00 O ATOM 321 ND2 ASN A 19 -1.270 11.691 -4.813 1.00 0.00 N ATOM 0 H ASN A 19 -0.087 9.161 -0.404 1.00 0.00 H new ATOM 0 HA ASN A 19 -2.282 9.799 -2.274 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -0.572 11.544 -2.488 1.00 0.00 H new ATOM 0 HB3 ASN A 19 0.645 10.318 -2.784 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -1.460 11.807 -5.808 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -1.492 12.443 -4.160 1.00 0.00 H new ATOM 328 N LEU A 20 0.192 7.609 -2.256 1.00 0.00 N ATOM 329 CA LEU A 20 0.695 6.394 -2.876 1.00 0.00 C ATOM 330 C LEU A 20 0.178 5.180 -2.101 1.00 0.00 C ATOM 331 O LEU A 20 -0.185 5.295 -0.930 1.00 0.00 O ATOM 332 CB LEU A 20 2.229 6.407 -2.921 1.00 0.00 C ATOM 333 CG LEU A 20 2.856 7.692 -3.474 1.00 0.00 C ATOM 334 CD1 LEU A 20 4.374 7.600 -3.417 1.00 0.00 C ATOM 335 CD2 LEU A 20 2.383 7.915 -4.903 1.00 0.00 C ATOM 0 H LEU A 20 0.805 8.012 -1.547 1.00 0.00 H new ATOM 0 HA LEU A 20 0.336 6.336 -3.904 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.607 6.242 -1.912 1.00 0.00 H new ATOM 0 HB3 LEU A 20 2.566 5.567 -3.529 1.00 0.00 H new ATOM 0 HG LEU A 20 2.543 8.540 -2.864 1.00 0.00 H new ATOM 0 HD11 LEU A 20 4.809 8.518 -3.812 1.00 0.00 H new ATOM 0 HD12 LEU A 20 4.692 7.463 -2.383 1.00 0.00 H new ATOM 0 HD13 LEU A 20 4.710 6.753 -4.015 1.00 0.00 H new ATOM 0 HD21 LEU A 20 2.829 8.829 -5.296 1.00 0.00 H new ATOM 0 HD22 LEU A 20 2.684 7.070 -5.522 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.297 8.007 -4.917 1.00 0.00 H new ATOM 347 N CYS A 21 0.162 4.045 -2.783 1.00 0.00 N ATOM 348 CA CYS A 21 -0.132 2.783 -2.129 1.00 0.00 C ATOM 349 C CYS A 21 1.154 1.956 -2.078 1.00 0.00 C ATOM 350 O CYS A 21 1.894 1.892 -3.058 1.00 0.00 O ATOM 351 CB CYS A 21 -1.267 2.033 -2.830 1.00 0.00 C ATOM 352 SG CYS A 21 -2.912 2.822 -2.694 1.00 0.00 S ATOM 0 H CYS A 21 0.348 3.973 -3.783 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.482 2.970 -1.114 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.016 1.929 -3.886 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.328 1.026 -2.416 1.00 0.00 H new ATOM 358 N TYR A 22 1.381 1.342 -0.926 1.00 0.00 N ATOM 359 CA TYR A 22 2.538 0.481 -0.751 1.00 0.00 C ATOM 360 C TYR A 22 2.115 -0.930 -0.339 1.00 0.00 C ATOM 361 O TYR A 22 1.037 -1.119 0.224 1.00 0.00 O ATOM 362 CB TYR A 22 3.492 1.074 0.288 1.00 0.00 C ATOM 363 CG TYR A 22 2.983 0.982 1.709 1.00 0.00 C ATOM 364 CD1 TYR A 22 3.189 -0.162 2.468 1.00 0.00 C ATOM 365 CD2 TYR A 22 2.300 2.040 2.291 1.00 0.00 C ATOM 366 CE1 TYR A 22 2.726 -0.251 3.766 1.00 0.00 C ATOM 367 CE2 TYR A 22 1.834 1.962 3.588 1.00 0.00 C ATOM 368 CZ TYR A 22 2.048 0.814 4.323 1.00 0.00 C ATOM 369 OH TYR A 22 1.586 0.731 5.617 1.00 0.00 O ATOM 0 H TYR A 22 0.783 1.424 -0.104 1.00 0.00 H new ATOM 0 HA TYR A 22 3.057 0.414 -1.707 1.00 0.00 H new ATOM 0 HB2 TYR A 22 4.451 0.560 0.222 1.00 0.00 H new ATOM 0 HB3 TYR A 22 3.674 2.121 0.044 1.00 0.00 H new ATOM 0 HD1 TYR A 22 3.721 -0.997 2.036 1.00 0.00 H new ATOM 0 HD2 TYR A 22 2.130 2.940 1.719 1.00 0.00 H new ATOM 0 HE1 TYR A 22 2.894 -1.149 4.342 1.00 0.00 H new ATOM 0 HE2 TYR A 22 1.304 2.795 4.025 1.00 0.00 H new ATOM 0 HH TYR A 22 1.132 1.566 5.856 1.00 0.00 H new ATOM 379 N LYS A 23 2.984 -1.885 -0.633 1.00 0.00 N ATOM 380 CA LYS A 23 2.792 -3.244 -0.163 1.00 0.00 C ATOM 381 C LYS A 23 4.094 -3.758 0.455 1.00 0.00 C ATOM 382 O LYS A 23 5.180 -3.383 0.018 1.00 0.00 O ATOM 383 CB LYS A 23 2.337 -4.155 -1.304 1.00 0.00 C ATOM 384 CG LYS A 23 3.305 -4.223 -2.479 1.00 0.00 C ATOM 385 CD LYS A 23 2.890 -5.293 -3.477 1.00 0.00 C ATOM 386 CE LYS A 23 1.436 -5.127 -3.896 1.00 0.00 C ATOM 387 NZ LYS A 23 1.039 -6.119 -4.932 1.00 0.00 N ATOM 0 H LYS A 23 3.825 -1.743 -1.193 1.00 0.00 H new ATOM 0 HA LYS A 23 2.010 -3.250 0.597 1.00 0.00 H new ATOM 0 HB2 LYS A 23 2.189 -5.161 -0.912 1.00 0.00 H new ATOM 0 HB3 LYS A 23 1.369 -3.808 -1.666 1.00 0.00 H new ATOM 0 HG2 LYS A 23 3.344 -3.254 -2.977 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.310 -4.434 -2.113 1.00 0.00 H new ATOM 0 HD2 LYS A 23 3.532 -5.241 -4.356 1.00 0.00 H new ATOM 0 HD3 LYS A 23 3.033 -6.279 -3.036 1.00 0.00 H new ATOM 0 HE2 LYS A 23 0.792 -5.236 -3.023 1.00 0.00 H new ATOM 0 HE3 LYS A 23 1.282 -4.119 -4.281 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 0.201 -5.773 -5.441 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 1.822 -6.251 -5.604 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 0.817 -7.027 -4.476 1.00 0.00 H new ATOM 401 N MET A 24 3.942 -4.605 1.462 1.00 0.00 N ATOM 402 CA MET A 24 5.082 -5.057 2.241 1.00 0.00 C ATOM 403 C MET A 24 5.339 -6.549 2.023 1.00 0.00 C ATOM 404 O MET A 24 4.405 -7.348 2.022 1.00 0.00 O ATOM 405 CB MET A 24 4.852 -4.764 3.723 1.00 0.00 C ATOM 406 CG MET A 24 4.788 -3.283 4.070 1.00 0.00 C ATOM 407 SD MET A 24 4.411 -2.992 5.809 1.00 0.00 S ATOM 408 CE MET A 24 5.810 -3.784 6.596 1.00 0.00 C ATOM 0 H MET A 24 3.045 -4.991 1.757 1.00 0.00 H new ATOM 0 HA MET A 24 5.965 -4.513 1.906 1.00 0.00 H new ATOM 0 HB2 MET A 24 3.921 -5.238 4.034 1.00 0.00 H new ATOM 0 HB3 MET A 24 5.653 -5.225 4.300 1.00 0.00 H new ATOM 0 HG2 MET A 24 5.742 -2.815 3.826 1.00 0.00 H new ATOM 0 HG3 MET A 24 4.030 -2.802 3.452 1.00 0.00 H new ATOM 0 HE1 MET A 24 5.911 -3.414 7.616 1.00 0.00 H new ATOM 0 HE2 MET A 24 5.654 -4.863 6.614 1.00 0.00 H new ATOM 0 HE3 MET A 24 6.718 -3.558 6.037 1.00 0.00 H new ATOM 418 N PHE A 25 6.610 -6.879 1.844 1.00 0.00 N ATOM 419 CA PHE A 25 7.013 -8.270 1.724 1.00 0.00 C ATOM 420 C PHE A 25 7.904 -8.686 2.895 1.00 0.00 C ATOM 421 O PHE A 25 8.369 -7.841 3.657 1.00 0.00 O ATOM 422 CB PHE A 25 7.806 -8.395 0.422 1.00 0.00 C ATOM 423 CG PHE A 25 7.005 -8.041 -0.832 1.00 0.00 C ATOM 424 CD1 PHE A 25 6.376 -9.020 -1.536 1.00 0.00 C ATOM 425 CD2 PHE A 25 6.921 -6.748 -1.244 1.00 0.00 C ATOM 426 CE1 PHE A 25 5.632 -8.694 -2.702 1.00 0.00 C ATOM 427 CE2 PHE A 25 6.178 -6.421 -2.408 1.00 0.00 C ATOM 428 CZ PHE A 25 5.550 -7.399 -3.112 1.00 0.00 C ATOM 0 H PHE A 25 7.374 -6.207 1.779 1.00 0.00 H new ATOM 0 HA PHE A 25 6.134 -8.914 1.727 1.00 0.00 H new ATOM 0 HB2 PHE A 25 8.680 -7.746 0.477 1.00 0.00 H new ATOM 0 HB3 PHE A 25 8.173 -9.417 0.329 1.00 0.00 H new ATOM 0 HD1 PHE A 25 6.442 -10.047 -1.208 1.00 0.00 H new ATOM 0 HD2 PHE A 25 7.420 -5.970 -0.685 1.00 0.00 H new ATOM 0 HE1 PHE A 25 5.133 -9.472 -3.261 1.00 0.00 H new ATOM 0 HE2 PHE A 25 6.112 -5.394 -2.735 1.00 0.00 H new ATOM 0 HZ PHE A 25 4.985 -7.148 -3.998 1.00 0.00 H new ATOM 438 N MET A 26 8.116 -9.990 3.001 1.00 0.00 N ATOM 439 CA MET A 26 9.065 -10.517 3.966 1.00 0.00 C ATOM 440 C MET A 26 10.166 -11.320 3.271 1.00 0.00 C ATOM 441 O MET A 26 9.914 -11.989 2.269 1.00 0.00 O ATOM 442 CB MET A 26 8.340 -11.384 4.995 1.00 0.00 C ATOM 443 CG MET A 26 7.347 -10.628 5.866 1.00 0.00 C ATOM 444 SD MET A 26 6.559 -11.685 7.097 1.00 0.00 S ATOM 445 CE MET A 26 7.942 -12.033 8.181 1.00 0.00 C ATOM 0 H MET A 26 7.647 -10.697 2.434 1.00 0.00 H new ATOM 0 HA MET A 26 9.535 -9.678 4.479 1.00 0.00 H new ATOM 0 HB2 MET A 26 7.812 -12.182 4.473 1.00 0.00 H new ATOM 0 HB3 MET A 26 9.081 -11.859 5.638 1.00 0.00 H new ATOM 0 HG2 MET A 26 7.861 -9.810 6.371 1.00 0.00 H new ATOM 0 HG3 MET A 26 6.581 -10.181 5.233 1.00 0.00 H new ATOM 0 HE1 MET A 26 7.571 -12.394 9.140 1.00 0.00 H new ATOM 0 HE2 MET A 26 8.577 -12.794 7.728 1.00 0.00 H new ATOM 0 HE3 MET A 26 8.521 -11.123 8.336 1.00 0.00 H new ATOM 455 N MET A 27 11.364 -11.230 3.830 1.00 0.00 N ATOM 456 CA MET A 27 12.489 -11.992 3.316 1.00 0.00 C ATOM 457 C MET A 27 12.142 -13.477 3.211 1.00 0.00 C ATOM 458 O MET A 27 12.768 -14.212 2.447 1.00 0.00 O ATOM 459 CB MET A 27 13.712 -11.791 4.211 1.00 0.00 C ATOM 460 CG MET A 27 14.355 -10.417 4.098 1.00 0.00 C ATOM 461 SD MET A 27 14.942 -10.057 2.431 1.00 0.00 S ATOM 462 CE MET A 27 16.264 -11.255 2.273 1.00 0.00 C ATOM 0 H MET A 27 11.580 -10.641 4.634 1.00 0.00 H new ATOM 0 HA MET A 27 12.721 -11.629 2.315 1.00 0.00 H new ATOM 0 HB2 MET A 27 13.420 -11.958 5.248 1.00 0.00 H new ATOM 0 HB3 MET A 27 14.456 -12.548 3.964 1.00 0.00 H new ATOM 0 HG2 MET A 27 13.633 -9.657 4.396 1.00 0.00 H new ATOM 0 HG3 MET A 27 15.191 -10.353 4.795 1.00 0.00 H new ATOM 0 HE1 MET A 27 16.904 -10.983 1.433 1.00 0.00 H new ATOM 0 HE2 MET A 27 16.854 -11.269 3.189 1.00 0.00 H new ATOM 0 HE3 MET A 27 15.840 -12.244 2.100 1.00 0.00 H new ATOM 472 N SER A 28 11.148 -13.877 3.990 1.00 0.00 N ATOM 473 CA SER A 28 10.550 -15.191 3.825 1.00 0.00 C ATOM 474 C SER A 28 9.764 -15.247 2.513 1.00 0.00 C ATOM 475 O SER A 28 10.162 -15.936 1.575 1.00 0.00 O ATOM 476 CB SER A 28 9.655 -15.513 5.006 1.00 0.00 C ATOM 477 OG SER A 28 9.065 -16.778 4.888 1.00 0.00 O ATOM 0 H SER A 28 10.742 -13.314 4.737 1.00 0.00 H new ATOM 0 HA SER A 28 11.341 -15.940 3.785 1.00 0.00 H new ATOM 0 HB2 SER A 28 10.239 -15.470 5.926 1.00 0.00 H new ATOM 0 HB3 SER A 28 8.875 -14.756 5.087 1.00 0.00 H new ATOM 0 HG SER A 28 8.498 -16.949 5.669 1.00 0.00 H new ATOM 483 N ASP A 29 8.661 -14.512 2.490 1.00 0.00 N ATOM 484 CA ASP A 29 7.757 -14.556 1.355 1.00 0.00 C ATOM 485 C ASP A 29 7.935 -13.287 0.516 1.00 0.00 C ATOM 486 O ASP A 29 7.286 -12.275 0.772 1.00 0.00 O ATOM 487 CB ASP A 29 6.306 -14.700 1.819 1.00 0.00 C ATOM 488 CG ASP A 29 5.298 -14.861 0.689 1.00 0.00 C ATOM 489 OD1 ASP A 29 5.700 -14.825 -0.450 1.00 0.00 O ATOM 490 OD2 ASP A 29 4.166 -15.173 0.970 1.00 0.00 O ATOM 0 H ASP A 29 8.374 -13.883 3.240 1.00 0.00 H new ATOM 0 HA ASP A 29 7.995 -15.426 0.744 1.00 0.00 H new ATOM 0 HB2 ASP A 29 6.233 -15.563 2.481 1.00 0.00 H new ATOM 0 HB3 ASP A 29 6.037 -13.823 2.408 1.00 0.00 H new ATOM 496 N LEU A 30 8.818 -13.387 -0.467 1.00 0.00 N ATOM 497 CA LEU A 30 9.029 -12.290 -1.397 1.00 0.00 C ATOM 498 C LEU A 30 7.919 -12.298 -2.450 1.00 0.00 C ATOM 499 O LEU A 30 7.566 -11.252 -2.993 1.00 0.00 O ATOM 500 CB LEU A 30 10.438 -12.351 -1.988 1.00 0.00 C ATOM 501 CG LEU A 30 11.565 -11.841 -1.089 1.00 0.00 C ATOM 502 CD1 LEU A 30 11.163 -10.541 -0.389 1.00 0.00 C ATOM 503 CD2 LEU A 30 12.004 -12.917 -0.094 1.00 0.00 C ATOM 0 H LEU A 30 9.395 -14.210 -0.640 1.00 0.00 H new ATOM 0 HA LEU A 30 8.968 -11.334 -0.877 1.00 0.00 H new ATOM 0 HB2 LEU A 30 10.654 -13.385 -2.256 1.00 0.00 H new ATOM 0 HB3 LEU A 30 10.448 -11.774 -2.912 1.00 0.00 H new ATOM 0 HG LEU A 30 12.426 -11.615 -1.717 1.00 0.00 H new ATOM 0 HD11 LEU A 30 11.982 -10.200 0.244 1.00 0.00 H new ATOM 0 HD12 LEU A 30 10.941 -9.779 -1.136 1.00 0.00 H new ATOM 0 HD13 LEU A 30 10.279 -10.716 0.225 1.00 0.00 H new ATOM 0 HD21 LEU A 30 12.806 -12.528 0.533 1.00 0.00 H new ATOM 0 HD22 LEU A 30 11.158 -13.199 0.533 1.00 0.00 H new ATOM 0 HD23 LEU A 30 12.361 -13.792 -0.638 1.00 0.00 H new ATOM 515 N THR A 31 7.399 -13.489 -2.705 1.00 0.00 N ATOM 516 CA THR A 31 6.500 -13.688 -3.829 1.00 0.00 C ATOM 517 C THR A 31 5.182 -12.945 -3.595 1.00 0.00 C ATOM 518 O THR A 31 4.652 -12.310 -4.506 1.00 0.00 O ATOM 519 CB THR A 31 6.211 -15.182 -4.067 1.00 0.00 C ATOM 520 OG1 THR A 31 7.435 -15.868 -4.360 1.00 0.00 O ATOM 521 CG2 THR A 31 5.242 -15.361 -5.225 1.00 0.00 C ATOM 0 H THR A 31 7.583 -14.326 -2.153 1.00 0.00 H new ATOM 0 HA THR A 31 6.993 -13.289 -4.715 1.00 0.00 H new ATOM 0 HB THR A 31 5.762 -15.597 -3.165 1.00 0.00 H new ATOM 0 HG1 THR A 31 7.250 -16.819 -4.509 1.00 0.00 H new ATOM 0 HG21 THR A 31 5.050 -16.423 -5.378 1.00 0.00 H new ATOM 0 HG22 THR A 31 4.305 -14.852 -4.998 1.00 0.00 H new ATOM 0 HG23 THR A 31 5.675 -14.936 -6.131 1.00 0.00 H new ATOM 529 N ILE A 32 4.690 -13.049 -2.370 1.00 0.00 N ATOM 530 CA ILE A 32 3.385 -12.505 -2.037 1.00 0.00 C ATOM 531 C ILE A 32 3.522 -11.545 -0.854 1.00 0.00 C ATOM 532 O ILE A 32 4.070 -11.910 0.186 1.00 0.00 O ATOM 533 CB ILE A 32 2.372 -13.613 -1.695 1.00 0.00 C ATOM 534 CG1 ILE A 32 2.110 -14.494 -2.919 1.00 0.00 C ATOM 535 CG2 ILE A 32 1.074 -13.008 -1.183 1.00 0.00 C ATOM 536 CD1 ILE A 32 1.465 -13.760 -4.072 1.00 0.00 C ATOM 0 H ILE A 32 5.173 -13.503 -1.594 1.00 0.00 H new ATOM 0 HA ILE A 32 3.009 -11.973 -2.911 1.00 0.00 H new ATOM 0 HB ILE A 32 2.794 -14.236 -0.907 1.00 0.00 H new ATOM 0 HG12 ILE A 32 3.054 -14.922 -3.256 1.00 0.00 H new ATOM 0 HG13 ILE A 32 1.469 -15.326 -2.626 1.00 0.00 H new ATOM 0 HG21 ILE A 32 0.369 -13.805 -0.946 1.00 0.00 H new ATOM 0 HG22 ILE A 32 1.275 -12.423 -0.286 1.00 0.00 H new ATOM 0 HG23 ILE A 32 0.646 -12.362 -1.950 1.00 0.00 H new ATOM 0 HD11 ILE A 32 1.311 -14.450 -4.902 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.504 -13.355 -3.754 1.00 0.00 H new ATOM 0 HD13 ILE A 32 2.114 -12.945 -4.393 1.00 0.00 H new ATOM 548 N PRO A 33 3.002 -10.304 -1.056 1.00 0.00 N ATOM 549 CA PRO A 33 3.033 -9.300 -0.008 1.00 0.00 C ATOM 550 C PRO A 33 2.061 -9.652 1.122 1.00 0.00 C ATOM 551 O PRO A 33 1.096 -10.385 0.907 1.00 0.00 O ATOM 552 CB PRO A 33 2.646 -8.003 -0.726 1.00 0.00 C ATOM 553 CG PRO A 33 1.794 -8.450 -1.865 1.00 0.00 C ATOM 554 CD PRO A 33 2.376 -9.768 -2.305 1.00 0.00 C ATOM 0 HA PRO A 33 4.006 -9.220 0.477 1.00 0.00 H new ATOM 0 HB2 PRO A 33 2.103 -7.329 -0.064 1.00 0.00 H new ATOM 0 HB3 PRO A 33 3.527 -7.464 -1.076 1.00 0.00 H new ATOM 0 HG2 PRO A 33 0.754 -8.562 -1.558 1.00 0.00 H new ATOM 0 HG3 PRO A 33 1.810 -7.723 -2.677 1.00 0.00 H new ATOM 0 HD2 PRO A 33 1.607 -10.439 -2.689 1.00 0.00 H new ATOM 0 HD3 PRO A 33 3.111 -9.638 -3.099 1.00 0.00 H new ATOM 562 N VAL A 34 2.348 -9.111 2.297 1.00 0.00 N ATOM 563 CA VAL A 34 1.729 -9.601 3.516 1.00 0.00 C ATOM 564 C VAL A 34 0.806 -8.522 4.084 1.00 0.00 C ATOM 565 O VAL A 34 -0.191 -8.830 4.733 1.00 0.00 O ATOM 566 CB VAL A 34 2.777 -9.997 4.573 1.00 0.00 C ATOM 567 CG1 VAL A 34 3.711 -11.065 4.023 1.00 0.00 C ATOM 568 CG2 VAL A 34 3.568 -8.778 5.022 1.00 0.00 C ATOM 0 H VAL A 34 3.001 -8.339 2.430 1.00 0.00 H new ATOM 0 HA VAL A 34 1.157 -10.495 3.268 1.00 0.00 H new ATOM 0 HB VAL A 34 2.256 -10.407 5.438 1.00 0.00 H new ATOM 0 HG11 VAL A 34 4.445 -11.333 4.783 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.133 -11.948 3.749 1.00 0.00 H new ATOM 0 HG13 VAL A 34 4.225 -10.680 3.142 1.00 0.00 H new ATOM 0 HG21 VAL A 34 4.304 -9.077 5.769 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.079 -8.340 4.165 1.00 0.00 H new ATOM 0 HG23 VAL A 34 2.889 -8.043 5.455 1.00 0.00 H new ATOM 578 N LYS A 35 1.170 -7.276 3.817 1.00 0.00 N ATOM 579 CA LYS A 35 0.360 -6.151 4.246 1.00 0.00 C ATOM 580 C LYS A 35 0.473 -5.023 3.217 1.00 0.00 C ATOM 581 O LYS A 35 1.505 -4.874 2.565 1.00 0.00 O ATOM 582 CB LYS A 35 0.791 -5.666 5.631 1.00 0.00 C ATOM 583 CG LYS A 35 0.292 -6.528 6.783 1.00 0.00 C ATOM 584 CD LYS A 35 0.303 -5.759 8.095 1.00 0.00 C ATOM 585 CE LYS A 35 -0.876 -4.800 8.186 1.00 0.00 C ATOM 586 NZ LYS A 35 -0.993 -4.188 9.537 1.00 0.00 N ATOM 0 H LYS A 35 2.017 -7.022 3.308 1.00 0.00 H new ATOM 0 HA LYS A 35 -0.680 -6.468 4.317 1.00 0.00 H new ATOM 0 HB2 LYS A 35 1.880 -5.628 5.667 1.00 0.00 H new ATOM 0 HB3 LYS A 35 0.432 -4.647 5.774 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.720 -6.873 6.570 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.919 -7.415 6.874 1.00 0.00 H new ATOM 0 HD2 LYS A 35 0.270 -6.459 8.929 1.00 0.00 H new ATOM 0 HD3 LYS A 35 1.235 -5.201 8.184 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -0.762 -4.013 7.440 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -1.796 -5.333 7.949 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -1.808 -3.542 9.556 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -1.128 -4.936 10.247 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -0.125 -3.657 9.754 1.00 0.00 H new ATOM 600 N ARG A 36 -0.603 -4.258 3.105 1.00 0.00 N ATOM 601 CA ARG A 36 -0.596 -3.078 2.256 1.00 0.00 C ATOM 602 C ARG A 36 -1.256 -1.901 2.978 1.00 0.00 C ATOM 603 O ARG A 36 -1.907 -2.085 4.007 1.00 0.00 O ATOM 604 CB ARG A 36 -1.333 -3.340 0.943 1.00 0.00 C ATOM 605 CG ARG A 36 -0.670 -4.471 0.155 1.00 0.00 C ATOM 606 CD ARG A 36 -1.286 -5.824 0.515 1.00 0.00 C ATOM 607 NE ARG A 36 -2.615 -5.959 -0.119 1.00 0.00 N ATOM 608 CZ ARG A 36 -3.232 -7.140 -0.343 1.00 0.00 C ATOM 609 NH1 ARG A 36 -4.420 -7.142 -0.918 1.00 0.00 N ATOM 610 NH2 ARG A 36 -2.641 -8.298 0.014 1.00 0.00 N ATOM 0 H ARG A 36 -1.485 -4.432 3.587 1.00 0.00 H new ATOM 0 HA ARG A 36 0.443 -2.836 2.033 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -2.372 -3.598 1.151 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -1.344 -2.431 0.341 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -0.783 -4.289 -0.914 1.00 0.00 H new ATOM 0 HG3 ARG A 36 0.400 -4.487 0.365 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -0.632 -6.630 0.183 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -1.379 -5.914 1.597 1.00 0.00 H new ATOM 0 HE ARG A 36 -3.096 -5.107 -0.405 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -4.858 -6.261 -1.186 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -4.900 -8.025 -1.094 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -1.722 -8.286 0.456 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -3.113 -9.186 -0.158 1.00 0.00 H new ATOM 624 N GLY A 37 -1.065 -0.718 2.413 1.00 0.00 N ATOM 625 CA GLY A 37 -1.617 0.490 3.000 1.00 0.00 C ATOM 626 C GLY A 37 -1.264 1.720 2.162 1.00 0.00 C ATOM 627 O GLY A 37 -0.773 1.591 1.041 1.00 0.00 O ATOM 0 H GLY A 37 -0.535 -0.571 1.554 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -2.700 0.398 3.078 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -1.234 0.614 4.013 1.00 0.00 H new ATOM 631 N CYS A 38 -1.525 2.883 2.737 1.00 0.00 N ATOM 632 CA CYS A 38 -1.298 4.135 2.031 1.00 0.00 C ATOM 633 C CYS A 38 -0.108 4.841 2.680 1.00 0.00 C ATOM 634 O CYS A 38 0.176 4.634 3.858 1.00 0.00 O ATOM 635 CB CYS A 38 -2.595 4.910 2.261 1.00 0.00 C ATOM 636 SG CYS A 38 -4.073 4.116 1.584 1.00 0.00 S ATOM 0 H CYS A 38 -1.891 2.987 3.683 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.072 4.026 0.970 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -2.733 5.053 3.333 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -2.495 5.901 1.818 1.00 0.00 H new ATOM 642 N ILE A 39 0.559 5.662 1.880 1.00 0.00 N ATOM 643 CA ILE A 39 1.586 6.545 2.403 1.00 0.00 C ATOM 644 C ILE A 39 1.817 7.693 1.418 1.00 0.00 C ATOM 645 O ILE A 39 1.430 7.603 0.254 1.00 0.00 O ATOM 646 CB ILE A 39 2.910 5.798 2.655 1.00 0.00 C ATOM 647 CG1 ILE A 39 3.838 6.640 3.535 1.00 0.00 C ATOM 648 CG2 ILE A 39 3.587 5.458 1.336 1.00 0.00 C ATOM 649 CD1 ILE A 39 4.892 5.833 4.257 1.00 0.00 C ATOM 0 H ILE A 39 0.407 5.733 0.874 1.00 0.00 H new ATOM 0 HA ILE A 39 1.241 6.935 3.360 1.00 0.00 H new ATOM 0 HB ILE A 39 2.690 4.867 3.178 1.00 0.00 H new ATOM 0 HG12 ILE A 39 4.329 7.390 2.915 1.00 0.00 H new ATOM 0 HG13 ILE A 39 3.238 7.177 4.270 1.00 0.00 H new ATOM 0 HG21 ILE A 39 4.521 4.931 1.532 1.00 0.00 H new ATOM 0 HG22 ILE A 39 2.929 4.823 0.742 1.00 0.00 H new ATOM 0 HG23 ILE A 39 3.797 6.376 0.787 1.00 0.00 H new ATOM 0 HD11 ILE A 39 5.510 6.498 4.860 1.00 0.00 H new ATOM 0 HD12 ILE A 39 4.410 5.101 4.904 1.00 0.00 H new ATOM 0 HD13 ILE A 39 5.518 5.317 3.529 1.00 0.00 H new ATOM 661 N ASP A 40 2.448 8.744 1.921 1.00 0.00 N ATOM 662 CA ASP A 40 2.753 9.898 1.093 1.00 0.00 C ATOM 663 C ASP A 40 4.116 9.698 0.428 1.00 0.00 C ATOM 664 O ASP A 40 4.260 9.905 -0.775 1.00 0.00 O ATOM 665 CB ASP A 40 2.740 11.183 1.924 1.00 0.00 C ATOM 666 CG ASP A 40 3.613 11.136 3.172 1.00 0.00 C ATOM 667 OD1 ASP A 40 4.071 10.071 3.511 1.00 0.00 O ATOM 668 OD2 ASP A 40 3.942 12.181 3.681 1.00 0.00 O ATOM 0 H ASP A 40 2.756 8.820 2.890 1.00 0.00 H new ATOM 0 HA ASP A 40 1.989 9.995 0.322 1.00 0.00 H new ATOM 0 HB2 ASP A 40 3.070 12.010 1.296 1.00 0.00 H new ATOM 0 HB3 ASP A 40 1.714 11.398 2.222 1.00 0.00 H new ATOM 674 N VAL A 41 5.084 9.298 1.241 1.00 0.00 N ATOM 675 CA VAL A 41 6.429 9.072 0.747 1.00 0.00 C ATOM 676 C VAL A 41 6.771 7.585 0.871 1.00 0.00 C ATOM 677 O VAL A 41 6.598 6.993 1.935 1.00 0.00 O ATOM 678 CB VAL A 41 7.468 9.911 1.515 1.00 0.00 C ATOM 679 CG1 VAL A 41 8.867 9.648 0.977 1.00 0.00 C ATOM 680 CG2 VAL A 41 7.133 11.393 1.421 1.00 0.00 C ATOM 0 H VAL A 41 4.961 9.125 2.239 1.00 0.00 H new ATOM 0 HA VAL A 41 6.462 9.380 -0.298 1.00 0.00 H new ATOM 0 HB VAL A 41 7.440 9.617 2.564 1.00 0.00 H new ATOM 0 HG11 VAL A 41 9.589 10.249 1.531 1.00 0.00 H new ATOM 0 HG12 VAL A 41 9.109 8.592 1.093 1.00 0.00 H new ATOM 0 HG13 VAL A 41 8.907 9.915 -0.079 1.00 0.00 H new ATOM 0 HG21 VAL A 41 7.878 11.970 1.969 1.00 0.00 H new ATOM 0 HG22 VAL A 41 7.134 11.701 0.375 1.00 0.00 H new ATOM 0 HG23 VAL A 41 6.147 11.571 1.851 1.00 0.00 H new ATOM 690 N CYS A 42 7.248 7.026 -0.231 1.00 0.00 N ATOM 691 CA CYS A 42 7.483 5.594 -0.303 1.00 0.00 C ATOM 692 C CYS A 42 8.663 5.254 0.609 1.00 0.00 C ATOM 693 O CYS A 42 9.747 5.816 0.462 1.00 0.00 O ATOM 694 CB CYS A 42 7.722 5.131 -1.742 1.00 0.00 C ATOM 695 SG CYS A 42 7.889 3.321 -1.947 1.00 0.00 S ATOM 0 H CYS A 42 7.478 7.539 -1.082 1.00 0.00 H new ATOM 0 HA CYS A 42 6.596 5.060 0.038 1.00 0.00 H new ATOM 0 HB2 CYS A 42 6.896 5.478 -2.363 1.00 0.00 H new ATOM 0 HB3 CYS A 42 8.626 5.610 -2.118 1.00 0.00 H new ATOM 701 N PRO A 43 8.406 4.313 1.556 1.00 0.00 N ATOM 702 CA PRO A 43 9.420 3.927 2.523 1.00 0.00 C ATOM 703 C PRO A 43 10.514 3.083 1.864 1.00 0.00 C ATOM 704 O PRO A 43 10.223 2.231 1.027 1.00 0.00 O ATOM 705 CB PRO A 43 8.641 3.143 3.584 1.00 0.00 C ATOM 706 CG PRO A 43 7.460 2.602 2.854 1.00 0.00 C ATOM 707 CD PRO A 43 7.111 3.648 1.828 1.00 0.00 C ATOM 0 HA PRO A 43 9.945 4.779 2.954 1.00 0.00 H new ATOM 0 HB2 PRO A 43 9.246 2.342 4.010 1.00 0.00 H new ATOM 0 HB3 PRO A 43 8.337 3.786 4.410 1.00 0.00 H new ATOM 0 HG2 PRO A 43 7.694 1.649 2.380 1.00 0.00 H new ATOM 0 HG3 PRO A 43 6.626 2.424 3.533 1.00 0.00 H new ATOM 0 HD2 PRO A 43 6.692 3.201 0.926 1.00 0.00 H new ATOM 0 HD3 PRO A 43 6.371 4.352 2.208 1.00 0.00 H new ATOM 715 N LYS A 44 11.746 3.351 2.269 1.00 0.00 N ATOM 716 CA LYS A 44 12.886 2.630 1.727 1.00 0.00 C ATOM 717 C LYS A 44 12.857 1.184 2.233 1.00 0.00 C ATOM 718 O LYS A 44 12.234 0.893 3.252 1.00 0.00 O ATOM 719 CB LYS A 44 14.198 3.314 2.114 1.00 0.00 C ATOM 720 CG LYS A 44 14.394 4.692 1.496 1.00 0.00 C ATOM 721 CD LYS A 44 15.713 5.311 1.933 1.00 0.00 C ATOM 722 CE LYS A 44 15.937 6.662 1.270 1.00 0.00 C ATOM 723 NZ LYS A 44 17.221 7.284 1.695 1.00 0.00 N ATOM 0 H LYS A 44 11.981 4.058 2.966 1.00 0.00 H new ATOM 0 HA LYS A 44 12.824 2.631 0.639 1.00 0.00 H new ATOM 0 HB2 LYS A 44 14.239 3.407 3.199 1.00 0.00 H new ATOM 0 HB3 LYS A 44 15.029 2.674 1.817 1.00 0.00 H new ATOM 0 HG2 LYS A 44 14.370 4.612 0.409 1.00 0.00 H new ATOM 0 HG3 LYS A 44 13.570 5.344 1.786 1.00 0.00 H new ATOM 0 HD2 LYS A 44 15.720 5.430 3.016 1.00 0.00 H new ATOM 0 HD3 LYS A 44 16.534 4.639 1.681 1.00 0.00 H new ATOM 0 HE2 LYS A 44 15.934 6.540 0.187 1.00 0.00 H new ATOM 0 HE3 LYS A 44 15.111 7.329 1.518 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 17.335 8.203 1.221 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 17.214 7.425 2.725 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 18.012 6.660 1.436 1.00 0.00 H new ATOM 737 N ASN A 45 13.535 0.319 1.495 1.00 0.00 N ATOM 738 CA ASN A 45 13.493 -1.104 1.782 1.00 0.00 C ATOM 739 C ASN A 45 14.333 -1.395 3.026 1.00 0.00 C ATOM 740 O ASN A 45 15.376 -0.775 3.235 1.00 0.00 O ATOM 741 CB ASN A 45 13.968 -1.932 0.602 1.00 0.00 C ATOM 742 CG ASN A 45 13.066 -1.850 -0.598 1.00 0.00 C ATOM 743 OD1 ASN A 45 11.866 -1.576 -0.480 1.00 0.00 O ATOM 744 ND2 ASN A 45 13.617 -2.168 -1.741 1.00 0.00 N ATOM 0 H ASN A 45 14.117 0.576 0.698 1.00 0.00 H new ATOM 0 HA ASN A 45 12.457 -1.388 1.970 1.00 0.00 H new ATOM 0 HB2 ASN A 45 14.967 -1.602 0.317 1.00 0.00 H new ATOM 0 HB3 ASN A 45 14.052 -2.974 0.911 1.00 0.00 H new ATOM 0 HD21 ASN A 45 13.051 -2.198 -2.589 1.00 0.00 H new ATOM 0 HD22 ASN A 45 14.613 -2.386 -1.784 1.00 0.00 H new ATOM 751 N SER A 46 13.849 -2.337 3.822 1.00 0.00 N ATOM 752 CA SER A 46 14.578 -2.765 5.004 1.00 0.00 C ATOM 753 C SER A 46 15.147 -4.170 4.789 1.00 0.00 C ATOM 754 O SER A 46 14.889 -4.797 3.761 1.00 0.00 O ATOM 755 CB SER A 46 13.673 -2.730 6.221 1.00 0.00 C ATOM 756 OG SER A 46 12.649 -3.682 6.142 1.00 0.00 O ATOM 0 H SER A 46 12.961 -2.816 3.672 1.00 0.00 H new ATOM 0 HA SER A 46 15.408 -2.080 5.177 1.00 0.00 H new ATOM 0 HB2 SER A 46 14.265 -2.909 7.118 1.00 0.00 H new ATOM 0 HB3 SER A 46 13.237 -1.736 6.320 1.00 0.00 H new ATOM 0 HG SER A 46 12.231 -3.640 5.257 1.00 0.00 H new ATOM 762 N LEU A 47 15.912 -4.622 5.772 1.00 0.00 N ATOM 763 CA LEU A 47 16.553 -5.923 5.682 1.00 0.00 C ATOM 764 C LEU A 47 15.510 -7.017 5.918 1.00 0.00 C ATOM 765 O LEU A 47 15.651 -8.133 5.419 1.00 0.00 O ATOM 766 CB LEU A 47 17.700 -6.031 6.694 1.00 0.00 C ATOM 767 CG LEU A 47 18.866 -5.060 6.466 1.00 0.00 C ATOM 768 CD1 LEU A 47 19.870 -5.171 7.604 1.00 0.00 C ATOM 769 CD2 LEU A 47 19.527 -5.364 5.130 1.00 0.00 C ATOM 0 H LEU A 47 16.102 -4.111 6.634 1.00 0.00 H new ATOM 0 HA LEU A 47 16.979 -6.048 4.686 1.00 0.00 H new ATOM 0 HB2 LEU A 47 17.298 -5.863 7.693 1.00 0.00 H new ATOM 0 HB3 LEU A 47 18.087 -7.050 6.673 1.00 0.00 H new ATOM 0 HG LEU A 47 18.488 -4.038 6.445 1.00 0.00 H new ATOM 0 HD11 LEU A 47 20.693 -4.478 7.432 1.00 0.00 H new ATOM 0 HD12 LEU A 47 19.380 -4.926 8.546 1.00 0.00 H new ATOM 0 HD13 LEU A 47 20.257 -6.189 7.650 1.00 0.00 H new ATOM 0 HD21 LEU A 47 20.355 -4.674 4.968 1.00 0.00 H new ATOM 0 HD22 LEU A 47 19.903 -6.387 5.134 1.00 0.00 H new ATOM 0 HD23 LEU A 47 18.797 -5.249 4.328 1.00 0.00 H new ATOM 781 N LEU A 48 14.485 -6.659 6.678 1.00 0.00 N ATOM 782 CA LEU A 48 13.496 -7.634 7.107 1.00 0.00 C ATOM 783 C LEU A 48 12.349 -7.671 6.093 1.00 0.00 C ATOM 784 O LEU A 48 11.968 -8.740 5.622 1.00 0.00 O ATOM 785 CB LEU A 48 12.978 -7.295 8.511 1.00 0.00 C ATOM 786 CG LEU A 48 14.037 -7.315 9.620 1.00 0.00 C ATOM 787 CD1 LEU A 48 13.419 -6.876 10.940 1.00 0.00 C ATOM 788 CD2 LEU A 48 14.626 -8.713 9.738 1.00 0.00 C ATOM 0 H LEU A 48 14.318 -5.708 7.007 1.00 0.00 H new ATOM 0 HA LEU A 48 13.958 -8.620 7.155 1.00 0.00 H new ATOM 0 HB2 LEU A 48 12.522 -6.305 8.484 1.00 0.00 H new ATOM 0 HB3 LEU A 48 12.190 -8.002 8.771 1.00 0.00 H new ATOM 0 HG LEU A 48 14.837 -6.619 9.370 1.00 0.00 H new ATOM 0 HD11 LEU A 48 14.179 -6.894 11.721 1.00 0.00 H new ATOM 0 HD12 LEU A 48 13.026 -5.864 10.839 1.00 0.00 H new ATOM 0 HD13 LEU A 48 12.609 -7.555 11.206 1.00 0.00 H new ATOM 0 HD21 LEU A 48 15.378 -8.725 10.527 1.00 0.00 H new ATOM 0 HD22 LEU A 48 13.834 -9.422 9.980 1.00 0.00 H new ATOM 0 HD23 LEU A 48 15.088 -8.994 8.792 1.00 0.00 H new ATOM 800 N VAL A 49 11.835 -6.490 5.788 1.00 0.00 N ATOM 801 CA VAL A 49 10.677 -6.380 4.917 1.00 0.00 C ATOM 802 C VAL A 49 11.010 -5.457 3.744 1.00 0.00 C ATOM 803 O VAL A 49 11.772 -4.503 3.898 1.00 0.00 O ATOM 804 CB VAL A 49 9.443 -5.844 5.667 1.00 0.00 C ATOM 805 CG1 VAL A 49 8.996 -6.834 6.733 1.00 0.00 C ATOM 806 CG2 VAL A 49 9.746 -4.492 6.294 1.00 0.00 C ATOM 0 H VAL A 49 12.199 -5.600 6.128 1.00 0.00 H new ATOM 0 HA VAL A 49 10.434 -7.378 4.553 1.00 0.00 H new ATOM 0 HB VAL A 49 8.632 -5.718 4.949 1.00 0.00 H new ATOM 0 HG11 VAL A 49 8.123 -6.439 7.253 1.00 0.00 H new ATOM 0 HG12 VAL A 49 8.740 -7.784 6.263 1.00 0.00 H new ATOM 0 HG13 VAL A 49 9.805 -6.989 7.447 1.00 0.00 H new ATOM 0 HG21 VAL A 49 8.863 -4.129 6.820 1.00 0.00 H new ATOM 0 HG22 VAL A 49 10.571 -4.594 6.999 1.00 0.00 H new ATOM 0 HG23 VAL A 49 10.021 -3.783 5.514 1.00 0.00 H new ATOM 816 N LYS A 50 10.425 -5.772 2.599 1.00 0.00 N ATOM 817 CA LYS A 50 10.630 -4.968 1.407 1.00 0.00 C ATOM 818 C LYS A 50 9.383 -4.117 1.150 1.00 0.00 C ATOM 819 O LYS A 50 8.263 -4.557 1.406 1.00 0.00 O ATOM 820 CB LYS A 50 10.941 -5.854 0.199 1.00 0.00 C ATOM 821 CG LYS A 50 11.136 -5.093 -1.105 1.00 0.00 C ATOM 822 CD LYS A 50 11.407 -6.041 -2.264 1.00 0.00 C ATOM 823 CE LYS A 50 11.586 -5.283 -3.571 1.00 0.00 C ATOM 824 NZ LYS A 50 11.784 -6.201 -4.725 1.00 0.00 N ATOM 0 H LYS A 50 9.808 -6.574 2.471 1.00 0.00 H new ATOM 0 HA LYS A 50 11.486 -4.311 1.562 1.00 0.00 H new ATOM 0 HB2 LYS A 50 11.843 -6.429 0.408 1.00 0.00 H new ATOM 0 HB3 LYS A 50 10.129 -6.570 0.070 1.00 0.00 H new ATOM 0 HG2 LYS A 50 10.247 -4.499 -1.318 1.00 0.00 H new ATOM 0 HG3 LYS A 50 11.967 -4.396 -1.001 1.00 0.00 H new ATOM 0 HD2 LYS A 50 12.303 -6.626 -2.056 1.00 0.00 H new ATOM 0 HD3 LYS A 50 10.581 -6.746 -2.360 1.00 0.00 H new ATOM 0 HE2 LYS A 50 10.711 -4.658 -3.751 1.00 0.00 H new ATOM 0 HE3 LYS A 50 12.443 -4.615 -3.488 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 11.902 -5.644 -5.595 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 12.633 -6.780 -4.566 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 10.955 -6.822 -4.821 1.00 0.00 H new ATOM 838 N TYR A 51 9.622 -2.916 0.646 1.00 0.00 N ATOM 839 CA TYR A 51 8.534 -1.987 0.380 1.00 0.00 C ATOM 840 C TYR A 51 8.422 -1.688 -1.116 1.00 0.00 C ATOM 841 O TYR A 51 9.399 -1.285 -1.747 1.00 0.00 O ATOM 842 CB TYR A 51 8.737 -0.690 1.166 1.00 0.00 C ATOM 843 CG TYR A 51 8.682 -0.868 2.667 1.00 0.00 C ATOM 844 CD1 TYR A 51 9.836 -1.108 3.399 1.00 0.00 C ATOM 845 CD2 TYR A 51 7.476 -0.792 3.349 1.00 0.00 C ATOM 846 CE1 TYR A 51 9.791 -1.272 4.771 1.00 0.00 C ATOM 847 CE2 TYR A 51 7.419 -0.954 4.719 1.00 0.00 C ATOM 848 CZ TYR A 51 8.579 -1.194 5.427 1.00 0.00 C ATOM 849 OH TYR A 51 8.528 -1.354 6.793 1.00 0.00 O ATOM 0 H TYR A 51 10.551 -2.564 0.415 1.00 0.00 H new ATOM 0 HA TYR A 51 7.604 -2.453 0.704 1.00 0.00 H new ATOM 0 HB2 TYR A 51 9.702 -0.260 0.896 1.00 0.00 H new ATOM 0 HB3 TYR A 51 7.973 0.028 0.867 1.00 0.00 H new ATOM 0 HD1 TYR A 51 10.786 -1.168 2.888 1.00 0.00 H new ATOM 0 HD2 TYR A 51 6.566 -0.603 2.799 1.00 0.00 H new ATOM 0 HE1 TYR A 51 10.698 -1.460 5.326 1.00 0.00 H new ATOM 0 HE2 TYR A 51 6.472 -0.893 5.234 1.00 0.00 H new ATOM 0 HH TYR A 51 7.601 -1.269 7.098 1.00 0.00 H new ATOM 859 N VAL A 52 7.225 -1.894 -1.641 1.00 0.00 N ATOM 860 CA VAL A 52 6.931 -1.513 -3.011 1.00 0.00 C ATOM 861 C VAL A 52 5.694 -0.613 -3.033 1.00 0.00 C ATOM 862 O VAL A 52 4.654 -0.967 -2.481 1.00 0.00 O ATOM 863 CB VAL A 52 6.696 -2.740 -3.912 1.00 0.00 C ATOM 864 CG1 VAL A 52 6.421 -2.307 -5.343 1.00 0.00 C ATOM 865 CG2 VAL A 52 7.895 -3.676 -3.861 1.00 0.00 C ATOM 0 H VAL A 52 6.445 -2.321 -1.141 1.00 0.00 H new ATOM 0 HA VAL A 52 7.795 -0.977 -3.403 1.00 0.00 H new ATOM 0 HB VAL A 52 5.823 -3.276 -3.541 1.00 0.00 H new ATOM 0 HG11 VAL A 52 6.258 -3.187 -5.964 1.00 0.00 H new ATOM 0 HG12 VAL A 52 5.533 -1.675 -5.368 1.00 0.00 H new ATOM 0 HG13 VAL A 52 7.275 -1.747 -5.724 1.00 0.00 H new ATOM 0 HG21 VAL A 52 7.712 -4.537 -4.503 1.00 0.00 H new ATOM 0 HG22 VAL A 52 8.784 -3.148 -4.207 1.00 0.00 H new ATOM 0 HG23 VAL A 52 8.049 -4.014 -2.836 1.00 0.00 H new ATOM 875 N CYS A 53 5.848 0.536 -3.677 1.00 0.00 N ATOM 876 CA CYS A 53 4.769 1.507 -3.745 1.00 0.00 C ATOM 877 C CYS A 53 4.364 1.670 -5.210 1.00 0.00 C ATOM 878 O CYS A 53 5.113 1.300 -6.111 1.00 0.00 O ATOM 879 CB CYS A 53 5.167 2.840 -3.109 1.00 0.00 C ATOM 880 SG CYS A 53 6.023 2.697 -1.497 1.00 0.00 S ATOM 0 H CYS A 53 6.704 0.816 -4.156 1.00 0.00 H new ATOM 0 HA CYS A 53 3.915 1.148 -3.171 1.00 0.00 H new ATOM 0 HB2 CYS A 53 5.814 3.378 -3.802 1.00 0.00 H new ATOM 0 HB3 CYS A 53 4.270 3.445 -2.976 1.00 0.00 H new ATOM 886 N CYS A 54 3.177 2.227 -5.403 1.00 0.00 N ATOM 887 CA CYS A 54 2.700 2.528 -6.741 1.00 0.00 C ATOM 888 C CYS A 54 1.652 3.638 -6.642 1.00 0.00 C ATOM 889 O CYS A 54 0.919 3.717 -5.657 1.00 0.00 O ATOM 890 CB CYS A 54 2.147 1.284 -7.438 1.00 0.00 C ATOM 891 SG CYS A 54 1.107 0.209 -6.380 1.00 0.00 S ATOM 0 H CYS A 54 2.532 2.478 -4.654 1.00 0.00 H new ATOM 0 HA CYS A 54 3.532 2.870 -7.356 1.00 0.00 H new ATOM 0 HB2 CYS A 54 1.560 1.599 -8.300 1.00 0.00 H new ATOM 0 HB3 CYS A 54 2.982 0.696 -7.819 1.00 0.00 H new ATOM 897 N ASN A 55 1.614 4.469 -7.673 1.00 0.00 N ATOM 898 CA ASN A 55 0.970 5.766 -7.567 1.00 0.00 C ATOM 899 C ASN A 55 -0.375 5.724 -8.298 1.00 0.00 C ATOM 900 O ASN A 55 -0.823 6.737 -8.834 1.00 0.00 O ATOM 901 CB ASN A 55 1.849 6.878 -8.110 1.00 0.00 C ATOM 902 CG ASN A 55 2.182 6.729 -9.567 1.00 0.00 C ATOM 903 OD1 ASN A 55 1.911 5.692 -10.185 1.00 0.00 O ATOM 904 ND2 ASN A 55 2.840 7.726 -10.102 1.00 0.00 N ATOM 0 H ASN A 55 2.020 4.268 -8.587 1.00 0.00 H new ATOM 0 HA ASN A 55 0.802 5.984 -6.512 1.00 0.00 H new ATOM 0 HB2 ASN A 55 1.347 7.833 -7.957 1.00 0.00 H new ATOM 0 HB3 ASN A 55 2.775 6.910 -7.536 1.00 0.00 H new ATOM 0 HD21 ASN A 55 3.154 7.669 -11.071 1.00 0.00 H new ATOM 0 HD22 ASN A 55 3.039 8.560 -9.550 1.00 0.00 H new ATOM 911 N THR A 56 -0.976 4.545 -8.297 1.00 0.00 N ATOM 912 CA THR A 56 -2.288 4.373 -8.900 1.00 0.00 C ATOM 913 C THR A 56 -3.207 3.591 -7.959 1.00 0.00 C ATOM 914 O THR A 56 -2.755 3.045 -6.954 1.00 0.00 O ATOM 915 CB THR A 56 -2.199 3.643 -10.253 1.00 0.00 C ATOM 916 OG1 THR A 56 -1.587 2.360 -10.068 1.00 0.00 O ATOM 917 CG2 THR A 56 -1.378 4.455 -11.243 1.00 0.00 C ATOM 0 H THR A 56 -0.580 3.698 -7.889 1.00 0.00 H new ATOM 0 HA THR A 56 -2.700 5.367 -9.073 1.00 0.00 H new ATOM 0 HB THR A 56 -3.207 3.518 -10.649 1.00 0.00 H new ATOM 0 HG1 THR A 56 -1.533 1.896 -10.930 1.00 0.00 H new ATOM 0 HG21 THR A 56 -1.325 3.924 -12.194 1.00 0.00 H new ATOM 0 HG22 THR A 56 -1.848 5.426 -11.395 1.00 0.00 H new ATOM 0 HG23 THR A 56 -0.371 4.597 -10.851 1.00 0.00 H new ATOM 925 N ASP A 57 -4.482 3.561 -8.321 1.00 0.00 N ATOM 926 CA ASP A 57 -5.499 3.028 -7.430 1.00 0.00 C ATOM 927 C ASP A 57 -5.458 1.500 -7.477 1.00 0.00 C ATOM 928 O ASP A 57 -5.365 0.909 -8.552 1.00 0.00 O ATOM 929 CB ASP A 57 -6.887 3.546 -7.814 1.00 0.00 C ATOM 930 CG ASP A 57 -7.128 5.011 -7.473 1.00 0.00 C ATOM 931 OD1 ASP A 57 -6.925 5.378 -6.340 1.00 0.00 O ATOM 932 OD2 ASP A 57 -7.360 5.780 -8.374 1.00 0.00 O ATOM 0 H ASP A 57 -4.833 3.897 -9.218 1.00 0.00 H new ATOM 0 HA ASP A 57 -5.294 3.362 -6.413 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -7.030 3.407 -8.886 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -7.640 2.940 -7.311 1.00 0.00 H new ATOM 938 N ARG A 58 -5.534 0.900 -6.297 1.00 0.00 N ATOM 939 CA ARG A 58 -5.690 -0.540 -6.199 1.00 0.00 C ATOM 940 C ARG A 58 -4.591 -1.250 -6.992 1.00 0.00 C ATOM 941 O ARG A 58 -4.815 -2.323 -7.548 1.00 0.00 O ATOM 942 CB ARG A 58 -7.056 -0.983 -6.725 1.00 0.00 C ATOM 943 CG ARG A 58 -8.188 -0.358 -5.907 1.00 0.00 C ATOM 944 CD ARG A 58 -9.505 -0.379 -6.685 1.00 0.00 C ATOM 945 NE ARG A 58 -9.482 0.649 -7.748 1.00 0.00 N ATOM 946 CZ ARG A 58 -10.370 0.712 -8.763 1.00 0.00 C ATOM 947 NH1 ARG A 58 -10.255 1.675 -9.657 1.00 0.00 N ATOM 948 NH2 ARG A 58 -11.363 -0.199 -8.862 1.00 0.00 N ATOM 0 H ARG A 58 -5.490 1.386 -5.401 1.00 0.00 H new ATOM 0 HA ARG A 58 -5.614 -0.810 -5.146 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -7.157 -0.696 -7.772 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -7.130 -2.070 -6.684 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -8.307 -0.902 -4.970 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -7.930 0.669 -5.649 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -9.662 -1.364 -7.124 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -10.339 -0.195 -6.008 1.00 0.00 H new ATOM 0 HE ARG A 58 -8.748 1.356 -7.712 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -9.503 2.359 -9.576 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -10.918 1.736 -10.430 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -11.446 -0.941 -8.167 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -12.030 -0.145 -9.632 1.00 0.00 H new ATOM 962 N CYS A 59 -3.425 -0.622 -7.019 1.00 0.00 N ATOM 963 CA CYS A 59 -2.302 -1.160 -7.766 1.00 0.00 C ATOM 964 C CYS A 59 -1.582 -2.181 -6.885 1.00 0.00 C ATOM 965 O CYS A 59 -0.946 -3.103 -7.391 1.00 0.00 O ATOM 966 CB CYS A 59 -1.428 0.068 -8.021 1.00 0.00 C ATOM 967 SG CYS A 59 -0.796 0.862 -6.523 1.00 0.00 S ATOM 0 H CYS A 59 -3.234 0.255 -6.535 1.00 0.00 H new ATOM 0 HA CYS A 59 -2.572 -1.667 -8.692 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -0.584 -0.225 -8.645 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -2.005 0.798 -8.588 1.00 0.00 H new ATOM 973 N ASN A 60 -1.708 -1.983 -5.581 1.00 0.00 N ATOM 974 CA ASN A 60 -1.236 -2.971 -4.625 1.00 0.00 C ATOM 975 C ASN A 60 -2.435 -3.723 -4.043 1.00 0.00 C ATOM 976 O ASN A 60 -2.599 -4.918 -4.286 1.00 0.00 O ATOM 977 CB ASN A 60 -0.490 -2.304 -3.467 1.00 0.00 C ATOM 978 CG ASN A 60 -1.434 -1.431 -2.636 1.00 0.00 C ATOM 979 OD1 ASN A 60 -2.547 -1.126 -3.031 1.00 0.00 O ATOM 980 ND2 ASN A 60 -0.926 -1.046 -1.469 1.00 0.00 N ATOM 981 OXT ASN A 60 -3.223 -3.148 -3.345 1.00 0.00 O ATOM 0 H ASN A 60 -2.130 -1.153 -5.164 1.00 0.00 H new ATOM 0 HA ASN A 60 -0.561 -3.650 -5.146 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -0.041 -3.067 -2.831 1.00 0.00 H new ATOM 0 HB3 ASN A 60 0.325 -1.695 -3.858 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -1.476 -0.459 -0.842 1.00 0.00 H new ATOM 0 HD22 ASN A 60 0.014 -1.338 -1.201 1.00 0.00 H new