USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 327 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 17 SER OG : rot 114:sc= 0.166 USER MOD Set 1.2: A 19 THR OG1 : rot 180:sc= 0.157 USER MOD Single : A 1 LEU N :NH3+ 174:sc= 0 (180deg=-0.0202) USER MOD Single : A 4 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0105) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= -0.0762 USER MOD Single : A 14 ASN : amide:sc= -0.486 K(o=-0.49,f=-5.2!) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -162:sc= -2.32! (180deg=-3.06!) USER MOD Single : A 20 GLN :FLIP amide:sc= -2! C(o=-4.1!,f=-2!) USER MOD Single : A 24 THR OG1 : rot 2:sc= 0.281 USER MOD Single : A 25 SER OG : rot -50:sc= -4.6! USER MOD Single : A 26 HIS :FLIP no HD1:sc= -0.568 F(o=-1.1,f=-0.57) USER MOD Single : A 29 LYS NZ :NH3+ 134:sc= -0.0571 (180deg=-0.361) USER MOD Single : A 30 MET CE :methyl 180:sc= -0.0609 (180deg=-0.0609) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 167:sc= -0.0152 (180deg=-0.223) USER MOD Single : A 41 LYS NZ :NH3+ 138:sc= -2.62! (180deg=-5.06!) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 4.199 1.965 8.759 1.00 0.00 N ATOM 2 CA LEU A 1 3.901 1.520 7.377 1.00 0.00 C ATOM 3 C LEU A 1 3.250 2.647 6.576 1.00 0.00 C ATOM 4 O LEU A 1 2.277 2.429 5.852 1.00 0.00 O ATOM 5 CB LEU A 1 2.974 0.297 7.460 1.00 0.00 C ATOM 6 CG LEU A 1 2.633 -0.383 6.127 1.00 0.00 C ATOM 7 CD1 LEU A 1 3.892 -0.883 5.436 1.00 0.00 C ATOM 8 CD2 LEU A 1 1.659 -1.528 6.355 1.00 0.00 C ATOM 0 H1 LEU A 1 4.546 1.158 9.316 1.00 0.00 H new ATOM 0 H2 LEU A 1 4.926 2.708 8.735 1.00 0.00 H new ATOM 0 H3 LEU A 1 3.334 2.341 9.197 1.00 0.00 H new ATOM 0 HA LEU A 1 4.823 1.251 6.862 1.00 0.00 H new ATOM 0 HB2 LEU A 1 3.438 -0.442 8.113 1.00 0.00 H new ATOM 0 HB3 LEU A 1 2.043 0.604 7.937 1.00 0.00 H new ATOM 0 HG LEU A 1 2.161 0.353 5.477 1.00 0.00 H new ATOM 0 HD11 LEU A 1 3.624 -1.361 4.494 1.00 0.00 H new ATOM 0 HD12 LEU A 1 4.558 -0.043 5.240 1.00 0.00 H new ATOM 0 HD13 LEU A 1 4.397 -1.604 6.078 1.00 0.00 H new ATOM 0 HD21 LEU A 1 1.425 -2.002 5.402 1.00 0.00 H new ATOM 0 HD22 LEU A 1 2.110 -2.261 7.024 1.00 0.00 H new ATOM 0 HD23 LEU A 1 0.743 -1.143 6.803 1.00 0.00 H new ATOM 22 N VAL A 2 3.787 3.858 6.705 1.00 0.00 N ATOM 23 CA VAL A 2 3.250 5.011 5.988 1.00 0.00 C ATOM 24 C VAL A 2 4.018 5.285 4.699 1.00 0.00 C ATOM 25 O VAL A 2 5.244 5.384 4.698 1.00 0.00 O ATOM 26 CB VAL A 2 3.245 6.282 6.857 1.00 0.00 C ATOM 27 CG1 VAL A 2 2.224 6.163 7.978 1.00 0.00 C ATOM 28 CG2 VAL A 2 4.629 6.538 7.411 1.00 0.00 C ATOM 0 H VAL A 2 4.591 4.066 7.297 1.00 0.00 H new ATOM 0 HA VAL A 2 2.220 4.755 5.738 1.00 0.00 H new ATOM 0 HB VAL A 2 2.960 7.130 6.235 1.00 0.00 H new ATOM 0 HG11 VAL A 2 2.237 7.072 8.580 1.00 0.00 H new ATOM 0 HG12 VAL A 2 1.230 6.024 7.552 1.00 0.00 H new ATOM 0 HG13 VAL A 2 2.472 5.308 8.607 1.00 0.00 H new ATOM 0 HG21 VAL A 2 4.615 7.439 8.024 1.00 0.00 H new ATOM 0 HG22 VAL A 2 4.940 5.689 8.020 1.00 0.00 H new ATOM 0 HG23 VAL A 2 5.332 6.670 6.588 1.00 0.00 H new ATOM 38 N LEU A 3 3.274 5.411 3.615 1.00 0.00 N ATOM 39 CA LEU A 3 3.824 5.680 2.298 1.00 0.00 C ATOM 40 C LEU A 3 3.734 7.165 1.985 1.00 0.00 C ATOM 41 O LEU A 3 2.710 7.800 2.267 1.00 0.00 O ATOM 42 CB LEU A 3 3.031 4.902 1.245 1.00 0.00 C ATOM 43 CG LEU A 3 3.367 3.414 1.105 1.00 0.00 C ATOM 44 CD1 LEU A 3 3.430 2.727 2.460 1.00 0.00 C ATOM 45 CD2 LEU A 3 2.329 2.738 0.222 1.00 0.00 C ATOM 0 H LEU A 3 2.257 5.328 3.624 1.00 0.00 H new ATOM 0 HA LEU A 3 4.869 5.370 2.284 1.00 0.00 H new ATOM 0 HB2 LEU A 3 1.970 4.993 1.479 1.00 0.00 H new ATOM 0 HB3 LEU A 3 3.186 5.380 0.278 1.00 0.00 H new ATOM 0 HG LEU A 3 4.351 3.328 0.645 1.00 0.00 H new ATOM 0 HD11 LEU A 3 3.671 1.673 2.323 1.00 0.00 H new ATOM 0 HD12 LEU A 3 4.200 3.198 3.071 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.465 2.817 2.959 1.00 0.00 H new ATOM 0 HD21 LEU A 3 2.569 1.679 0.123 1.00 0.00 H new ATOM 0 HD22 LEU A 3 1.342 2.846 0.673 1.00 0.00 H new ATOM 0 HD23 LEU A 3 2.331 3.204 -0.763 1.00 0.00 H new ATOM 57 N LYS A 4 4.773 7.712 1.373 1.00 0.00 N ATOM 58 CA LYS A 4 4.759 9.117 0.994 1.00 0.00 C ATOM 59 C LYS A 4 3.595 9.335 0.044 1.00 0.00 C ATOM 60 O LYS A 4 2.934 10.375 0.044 1.00 0.00 O ATOM 61 CB LYS A 4 6.058 9.524 0.296 1.00 0.00 C ATOM 62 CG LYS A 4 7.288 9.505 1.186 1.00 0.00 C ATOM 63 CD LYS A 4 7.594 8.104 1.682 1.00 0.00 C ATOM 64 CE LYS A 4 9.025 7.988 2.186 1.00 0.00 C ATOM 65 NZ LYS A 4 9.282 8.863 3.360 1.00 0.00 N ATOM 0 H LYS A 4 5.628 7.211 1.130 1.00 0.00 H new ATOM 0 HA LYS A 4 4.658 9.725 1.893 1.00 0.00 H new ATOM 0 HB2 LYS A 4 6.226 8.855 -0.548 1.00 0.00 H new ATOM 0 HB3 LYS A 4 5.937 10.527 -0.112 1.00 0.00 H new ATOM 0 HG2 LYS A 4 8.144 9.892 0.633 1.00 0.00 H new ATOM 0 HG3 LYS A 4 7.133 10.168 2.037 1.00 0.00 H new ATOM 0 HD2 LYS A 4 6.903 7.842 2.483 1.00 0.00 H new ATOM 0 HD3 LYS A 4 7.433 7.389 0.876 1.00 0.00 H new ATOM 0 HE2 LYS A 4 9.230 6.952 2.456 1.00 0.00 H new ATOM 0 HE3 LYS A 4 9.713 8.250 1.383 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 10.248 8.700 3.710 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 9.179 9.859 3.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 8.600 8.643 4.113 1.00 0.00 H new ATOM 79 N TYR A 5 3.373 8.316 -0.763 1.00 0.00 N ATOM 80 CA TYR A 5 2.318 8.300 -1.754 1.00 0.00 C ATOM 81 C TYR A 5 2.114 6.873 -2.230 1.00 0.00 C ATOM 82 O TYR A 5 3.046 6.065 -2.199 1.00 0.00 O ATOM 83 CB TYR A 5 2.681 9.205 -2.932 1.00 0.00 C ATOM 84 CG TYR A 5 3.979 8.811 -3.603 1.00 0.00 C ATOM 85 CD1 TYR A 5 4.003 7.855 -4.610 1.00 0.00 C ATOM 86 CD2 TYR A 5 5.183 9.384 -3.213 1.00 0.00 C ATOM 87 CE1 TYR A 5 5.190 7.484 -5.212 1.00 0.00 C ATOM 88 CE2 TYR A 5 6.373 9.020 -3.811 1.00 0.00 C ATOM 89 CZ TYR A 5 6.372 8.068 -4.809 1.00 0.00 C ATOM 90 OH TYR A 5 7.557 7.703 -5.409 1.00 0.00 O ATOM 0 H TYR A 5 3.931 7.462 -0.747 1.00 0.00 H new ATOM 0 HA TYR A 5 1.395 8.674 -1.311 1.00 0.00 H new ATOM 0 HB2 TYR A 5 1.876 9.177 -3.666 1.00 0.00 H new ATOM 0 HB3 TYR A 5 2.757 10.234 -2.582 1.00 0.00 H new ATOM 0 HD1 TYR A 5 3.079 7.394 -4.928 1.00 0.00 H new ATOM 0 HD2 TYR A 5 5.188 10.127 -2.429 1.00 0.00 H new ATOM 0 HE1 TYR A 5 5.192 6.740 -5.995 1.00 0.00 H new ATOM 0 HE2 TYR A 5 7.300 9.478 -3.499 1.00 0.00 H new ATOM 0 HH TYR A 5 8.295 8.209 -5.010 1.00 0.00 H new ATOM 100 N CYS A 6 0.906 6.561 -2.643 1.00 0.00 N ATOM 101 CA CYS A 6 0.589 5.223 -3.102 1.00 0.00 C ATOM 102 C CYS A 6 1.211 4.971 -4.474 1.00 0.00 C ATOM 103 O CYS A 6 0.853 5.631 -5.455 1.00 0.00 O ATOM 104 CB CYS A 6 -0.930 5.039 -3.167 1.00 0.00 C ATOM 105 SG CYS A 6 -1.464 3.307 -3.347 1.00 0.00 S ATOM 0 H CYS A 6 0.124 7.215 -2.671 1.00 0.00 H new ATOM 0 HA CYS A 6 1.003 4.502 -2.397 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.374 5.452 -2.261 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.319 5.617 -4.005 1.00 0.00 H new ATOM 110 N PRO A 7 2.148 4.012 -4.570 1.00 0.00 N ATOM 111 CA PRO A 7 2.799 3.680 -5.836 1.00 0.00 C ATOM 112 C PRO A 7 1.764 3.253 -6.866 1.00 0.00 C ATOM 113 O PRO A 7 0.737 2.678 -6.507 1.00 0.00 O ATOM 114 CB PRO A 7 3.730 2.513 -5.480 1.00 0.00 C ATOM 115 CG PRO A 7 3.916 2.607 -4.004 1.00 0.00 C ATOM 116 CD PRO A 7 2.636 3.176 -3.462 1.00 0.00 C ATOM 0 HA PRO A 7 3.336 4.522 -6.272 1.00 0.00 H new ATOM 0 HB2 PRO A 7 3.290 1.557 -5.763 1.00 0.00 H new ATOM 0 HB3 PRO A 7 4.682 2.593 -6.004 1.00 0.00 H new ATOM 0 HG2 PRO A 7 4.121 1.627 -3.573 1.00 0.00 H new ATOM 0 HG3 PRO A 7 4.763 3.247 -3.757 1.00 0.00 H new ATOM 0 HD2 PRO A 7 1.924 2.392 -3.204 1.00 0.00 H new ATOM 0 HD3 PRO A 7 2.806 3.762 -2.559 1.00 0.00 H new ATOM 124 N LYS A 8 2.008 3.550 -8.132 1.00 0.00 N ATOM 125 CA LYS A 8 1.058 3.207 -9.184 1.00 0.00 C ATOM 126 C LYS A 8 0.532 1.781 -9.016 1.00 0.00 C ATOM 127 O LYS A 8 -0.674 1.540 -9.113 1.00 0.00 O ATOM 128 CB LYS A 8 1.689 3.370 -10.569 1.00 0.00 C ATOM 129 CG LYS A 8 0.694 3.159 -11.700 1.00 0.00 C ATOM 130 CD LYS A 8 1.356 3.225 -13.066 1.00 0.00 C ATOM 131 CE LYS A 8 0.336 3.020 -14.175 1.00 0.00 C ATOM 132 NZ LYS A 8 0.964 3.020 -15.520 1.00 0.00 N ATOM 0 H LYS A 8 2.850 4.025 -8.458 1.00 0.00 H new ATOM 0 HA LYS A 8 0.218 3.896 -9.098 1.00 0.00 H new ATOM 0 HB2 LYS A 8 2.119 4.368 -10.652 1.00 0.00 H new ATOM 0 HB3 LYS A 8 2.509 2.660 -10.675 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.209 2.190 -11.579 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.088 3.916 -11.640 1.00 0.00 H new ATOM 0 HD2 LYS A 8 1.845 4.191 -13.191 1.00 0.00 H new ATOM 0 HD3 LYS A 8 2.132 2.463 -13.135 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -0.184 2.075 -14.018 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.415 3.809 -14.126 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 0.232 2.877 -16.245 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 1.438 3.931 -15.682 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 1.662 2.251 -15.577 1.00 0.00 H new ATOM 146 N ILE A 9 1.430 0.838 -8.763 1.00 0.00 N ATOM 147 CA ILE A 9 1.034 -0.555 -8.584 1.00 0.00 C ATOM 148 C ILE A 9 0.130 -0.702 -7.368 1.00 0.00 C ATOM 149 O ILE A 9 -0.775 -1.537 -7.347 1.00 0.00 O ATOM 150 CB ILE A 9 2.254 -1.492 -8.427 1.00 0.00 C ATOM 151 CG1 ILE A 9 1.798 -2.955 -8.341 1.00 0.00 C ATOM 152 CG2 ILE A 9 3.063 -1.116 -7.194 1.00 0.00 C ATOM 153 CD1 ILE A 9 2.940 -3.948 -8.305 1.00 0.00 C ATOM 0 H ILE A 9 2.432 1.009 -8.677 1.00 0.00 H new ATOM 0 HA ILE A 9 0.494 -0.847 -9.485 1.00 0.00 H new ATOM 0 HB ILE A 9 2.890 -1.377 -9.304 1.00 0.00 H new ATOM 0 HG12 ILE A 9 1.188 -3.084 -7.447 1.00 0.00 H new ATOM 0 HG13 ILE A 9 1.161 -3.179 -9.197 1.00 0.00 H new ATOM 0 HG21 ILE A 9 3.917 -1.787 -7.101 1.00 0.00 H new ATOM 0 HG22 ILE A 9 3.417 -0.089 -7.290 1.00 0.00 H new ATOM 0 HG23 ILE A 9 2.435 -1.202 -6.307 1.00 0.00 H new ATOM 0 HD11 ILE A 9 2.540 -4.960 -8.244 1.00 0.00 H new ATOM 0 HD12 ILE A 9 3.538 -3.848 -9.211 1.00 0.00 H new ATOM 0 HD13 ILE A 9 3.565 -3.752 -7.434 1.00 0.00 H new ATOM 165 N GLY A 10 0.380 0.119 -6.361 1.00 0.00 N ATOM 166 CA GLY A 10 -0.415 0.073 -5.154 1.00 0.00 C ATOM 167 C GLY A 10 -1.860 0.426 -5.408 1.00 0.00 C ATOM 168 O GLY A 10 -2.167 1.512 -5.905 1.00 0.00 O ATOM 0 H GLY A 10 1.122 0.819 -6.359 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.358 -0.926 -4.721 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.002 0.763 -4.420 1.00 0.00 H new ATOM 172 N TYR A 11 -2.748 -0.491 -5.070 1.00 0.00 N ATOM 173 CA TYR A 11 -4.169 -0.277 -5.262 1.00 0.00 C ATOM 174 C TYR A 11 -4.765 0.409 -4.049 1.00 0.00 C ATOM 175 O TYR A 11 -4.557 -0.030 -2.917 1.00 0.00 O ATOM 176 CB TYR A 11 -4.886 -1.603 -5.510 1.00 0.00 C ATOM 177 CG TYR A 11 -4.188 -2.482 -6.517 1.00 0.00 C ATOM 178 CD1 TYR A 11 -3.054 -3.198 -6.162 1.00 0.00 C ATOM 179 CD2 TYR A 11 -4.660 -2.600 -7.816 1.00 0.00 C ATOM 180 CE1 TYR A 11 -2.408 -4.006 -7.069 1.00 0.00 C ATOM 181 CE2 TYR A 11 -4.019 -3.408 -8.735 1.00 0.00 C ATOM 182 CZ TYR A 11 -2.892 -4.111 -8.357 1.00 0.00 C ATOM 183 OH TYR A 11 -2.247 -4.914 -9.272 1.00 0.00 O ATOM 0 H TYR A 11 -2.508 -1.394 -4.660 1.00 0.00 H new ATOM 0 HA TYR A 11 -4.302 0.361 -6.135 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -4.973 -2.142 -4.567 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -5.899 -1.400 -5.856 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -2.671 -3.120 -5.155 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -5.542 -2.052 -8.113 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -1.526 -4.556 -6.774 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -4.397 -3.489 -9.743 1.00 0.00 H new ATOM 0 HH TYR A 11 -2.718 -4.876 -10.130 1.00 0.00 H new ATOM 193 N CYS A 12 -5.513 1.467 -4.292 1.00 0.00 N ATOM 194 CA CYS A 12 -6.166 2.205 -3.226 1.00 0.00 C ATOM 195 C CYS A 12 -7.601 1.705 -3.107 1.00 0.00 C ATOM 196 O CYS A 12 -8.404 1.888 -4.024 1.00 0.00 O ATOM 197 CB CYS A 12 -6.127 3.710 -3.527 1.00 0.00 C ATOM 198 SG CYS A 12 -6.812 4.769 -2.209 1.00 0.00 S ATOM 0 H CYS A 12 -5.685 1.838 -5.226 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.649 2.045 -2.280 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -5.093 4.003 -3.710 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -6.679 3.897 -4.448 1.00 0.00 H new ATOM 203 N SER A 13 -7.916 1.037 -2.007 1.00 0.00 N ATOM 204 CA SER A 13 -9.250 0.482 -1.811 1.00 0.00 C ATOM 205 C SER A 13 -9.608 0.394 -0.332 1.00 0.00 C ATOM 206 O SER A 13 -8.730 0.371 0.532 1.00 0.00 O ATOM 207 CB SER A 13 -9.335 -0.903 -2.460 1.00 0.00 C ATOM 208 OG SER A 13 -9.056 -0.829 -3.852 1.00 0.00 O ATOM 0 H SER A 13 -7.269 0.866 -1.237 1.00 0.00 H new ATOM 0 HA SER A 13 -9.968 1.151 -2.285 1.00 0.00 H new ATOM 0 HB2 SER A 13 -8.628 -1.579 -1.979 1.00 0.00 H new ATOM 0 HB3 SER A 13 -10.330 -1.321 -2.306 1.00 0.00 H new ATOM 0 HG SER A 13 -9.114 -1.725 -4.245 1.00 0.00 H new ATOM 214 N ASN A 14 -10.906 0.353 -0.051 1.00 0.00 N ATOM 215 CA ASN A 14 -11.403 0.271 1.318 1.00 0.00 C ATOM 216 C ASN A 14 -10.784 -0.923 2.030 1.00 0.00 C ATOM 217 O ASN A 14 -10.591 -0.911 3.245 1.00 0.00 O ATOM 218 CB ASN A 14 -12.929 0.153 1.321 1.00 0.00 C ATOM 219 CG ASN A 14 -13.526 0.272 2.712 1.00 0.00 C ATOM 220 OD1 ASN A 14 -13.250 -0.542 3.595 1.00 0.00 O ATOM 221 ND2 ASN A 14 -14.353 1.285 2.912 1.00 0.00 N ATOM 0 H ASN A 14 -11.639 0.375 -0.760 1.00 0.00 H new ATOM 0 HA ASN A 14 -11.121 1.181 1.847 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -13.350 0.929 0.682 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -13.216 -0.806 0.888 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -14.789 1.415 3.825 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -14.554 1.936 2.153 1.00 0.00 H new ATOM 228 N THR A 15 -10.473 -1.945 1.251 1.00 0.00 N ATOM 229 CA THR A 15 -9.871 -3.161 1.761 1.00 0.00 C ATOM 230 C THR A 15 -9.024 -3.808 0.667 1.00 0.00 C ATOM 231 O THR A 15 -9.345 -3.690 -0.518 1.00 0.00 O ATOM 232 CB THR A 15 -10.951 -4.150 2.246 1.00 0.00 C ATOM 233 OG1 THR A 15 -11.909 -4.385 1.200 1.00 0.00 O ATOM 234 CG2 THR A 15 -11.666 -3.614 3.479 1.00 0.00 C ATOM 0 H THR A 15 -10.632 -1.953 0.244 1.00 0.00 H new ATOM 0 HA THR A 15 -9.238 -2.906 2.611 1.00 0.00 H new ATOM 0 HB THR A 15 -10.459 -5.087 2.508 1.00 0.00 H new ATOM 0 HG1 THR A 15 -12.590 -5.015 1.516 1.00 0.00 H new ATOM 0 HG21 THR A 15 -12.422 -4.330 3.801 1.00 0.00 H new ATOM 0 HG22 THR A 15 -10.944 -3.463 4.282 1.00 0.00 H new ATOM 0 HG23 THR A 15 -12.144 -2.665 3.238 1.00 0.00 H new ATOM 242 N CYS A 16 -7.933 -4.457 1.052 1.00 0.00 N ATOM 243 CA CYS A 16 -7.037 -5.081 0.084 1.00 0.00 C ATOM 244 C CYS A 16 -6.904 -6.575 0.315 1.00 0.00 C ATOM 245 O CYS A 16 -7.026 -7.059 1.445 1.00 0.00 O ATOM 246 CB CYS A 16 -5.653 -4.456 0.177 1.00 0.00 C ATOM 247 SG CYS A 16 -5.641 -2.644 0.107 1.00 0.00 S ATOM 0 H CYS A 16 -7.647 -4.566 2.025 1.00 0.00 H new ATOM 0 HA CYS A 16 -7.469 -4.917 -0.903 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -5.186 -4.774 1.109 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -5.038 -4.843 -0.636 1.00 0.00 H new ATOM 252 N SER A 17 -6.617 -7.295 -0.756 1.00 0.00 N ATOM 253 CA SER A 17 -6.417 -8.728 -0.684 1.00 0.00 C ATOM 254 C SER A 17 -5.287 -9.029 0.292 1.00 0.00 C ATOM 255 O SER A 17 -4.294 -8.299 0.341 1.00 0.00 O ATOM 256 CB SER A 17 -6.091 -9.272 -2.077 1.00 0.00 C ATOM 257 OG SER A 17 -5.108 -8.472 -2.716 1.00 0.00 O ATOM 0 H SER A 17 -6.517 -6.904 -1.693 1.00 0.00 H new ATOM 0 HA SER A 17 -7.326 -9.213 -0.329 1.00 0.00 H new ATOM 0 HB2 SER A 17 -5.734 -10.299 -1.996 1.00 0.00 H new ATOM 0 HB3 SER A 17 -6.996 -9.296 -2.683 1.00 0.00 H new ATOM 0 HG SER A 17 -4.288 -8.995 -2.836 1.00 0.00 H new ATOM 263 N LYS A 18 -5.441 -10.080 1.080 1.00 0.00 N ATOM 264 CA LYS A 18 -4.431 -10.442 2.063 1.00 0.00 C ATOM 265 C LYS A 18 -3.039 -10.439 1.443 1.00 0.00 C ATOM 266 O LYS A 18 -2.050 -10.125 2.110 1.00 0.00 O ATOM 267 CB LYS A 18 -4.728 -11.811 2.678 1.00 0.00 C ATOM 268 CG LYS A 18 -6.085 -11.890 3.364 1.00 0.00 C ATOM 269 CD LYS A 18 -6.228 -13.154 4.201 1.00 0.00 C ATOM 270 CE LYS A 18 -5.581 -13.011 5.575 1.00 0.00 C ATOM 271 NZ LYS A 18 -4.120 -12.739 5.500 1.00 0.00 N ATOM 0 H LYS A 18 -6.253 -10.697 1.059 1.00 0.00 H new ATOM 0 HA LYS A 18 -4.460 -9.693 2.854 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.681 -12.569 1.896 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.950 -12.051 3.402 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -6.221 -11.016 4.001 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -6.874 -11.862 2.612 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -7.285 -13.390 4.322 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -5.773 -13.991 3.672 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -6.069 -12.202 6.119 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -5.747 -13.924 6.146 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -3.680 -12.950 6.418 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -3.693 -13.338 4.765 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -3.965 -11.738 5.264 1.00 0.00 H new ATOM 285 N THR A 19 -2.965 -10.792 0.171 1.00 0.00 N ATOM 286 CA THR A 19 -1.693 -10.829 -0.531 1.00 0.00 C ATOM 287 C THR A 19 -1.044 -9.447 -0.580 1.00 0.00 C ATOM 288 O THR A 19 0.172 -9.315 -0.416 1.00 0.00 O ATOM 289 CB THR A 19 -1.868 -11.372 -1.962 1.00 0.00 C ATOM 290 OG1 THR A 19 -2.989 -10.735 -2.597 1.00 0.00 O ATOM 291 CG2 THR A 19 -2.070 -12.881 -1.948 1.00 0.00 C ATOM 0 H THR A 19 -3.770 -11.057 -0.397 1.00 0.00 H new ATOM 0 HA THR A 19 -1.038 -11.500 0.024 1.00 0.00 H new ATOM 0 HB THR A 19 -0.961 -11.150 -2.525 1.00 0.00 H new ATOM 0 HG1 THR A 19 -3.092 -11.085 -3.507 1.00 0.00 H new ATOM 0 HG21 THR A 19 -2.191 -13.241 -2.970 1.00 0.00 H new ATOM 0 HG22 THR A 19 -1.202 -13.360 -1.495 1.00 0.00 H new ATOM 0 HG23 THR A 19 -2.961 -13.123 -1.370 1.00 0.00 H new ATOM 299 N GLN A 20 -1.854 -8.420 -0.801 1.00 0.00 N ATOM 300 CA GLN A 20 -1.353 -7.053 -0.871 1.00 0.00 C ATOM 301 C GLN A 20 -1.252 -6.429 0.518 1.00 0.00 C ATOM 302 O GLN A 20 -2.187 -6.503 1.314 1.00 0.00 O ATOM 303 CB GLN A 20 -2.240 -6.209 -1.790 1.00 0.00 C ATOM 304 CG GLN A 20 -2.218 -6.690 -3.234 1.00 0.00 C ATOM 305 CD GLN A 20 -2.999 -5.804 -4.187 1.00 0.00 C ATOM 306 OE1 GLN A 20 -3.556 -4.718 -3.681 1.00 0.00 O flip ATOM 307 NE2 GLN A 20 -3.086 -6.089 -5.381 1.00 0.00 N flip ATOM 0 H GLN A 20 -2.861 -8.507 -0.935 1.00 0.00 H new ATOM 0 HA GLN A 20 -0.347 -7.079 -1.291 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -3.265 -6.232 -1.420 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -1.910 -5.171 -1.752 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -1.183 -6.748 -3.572 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -2.624 -7.701 -3.277 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -2.643 -6.936 -5.737 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -3.601 -5.478 -6.015 1.00 0.00 H new ATOM 316 N ILE A 21 -0.104 -5.829 0.802 1.00 0.00 N ATOM 317 CA ILE A 21 0.150 -5.196 2.094 1.00 0.00 C ATOM 318 C ILE A 21 -0.752 -3.981 2.305 1.00 0.00 C ATOM 319 O ILE A 21 -0.732 -3.051 1.505 1.00 0.00 O ATOM 320 CB ILE A 21 1.625 -4.739 2.196 1.00 0.00 C ATOM 321 CG1 ILE A 21 2.568 -5.931 1.992 1.00 0.00 C ATOM 322 CG2 ILE A 21 1.891 -4.062 3.539 1.00 0.00 C ATOM 323 CD1 ILE A 21 4.028 -5.542 1.864 1.00 0.00 C ATOM 0 H ILE A 21 0.676 -5.766 0.148 1.00 0.00 H new ATOM 0 HA ILE A 21 -0.063 -5.939 2.863 1.00 0.00 H new ATOM 0 HB ILE A 21 1.815 -4.010 1.408 1.00 0.00 H new ATOM 0 HG12 ILE A 21 2.457 -6.618 2.831 1.00 0.00 H new ATOM 0 HG13 ILE A 21 2.266 -6.472 1.095 1.00 0.00 H new ATOM 0 HG21 ILE A 21 2.934 -3.749 3.588 1.00 0.00 H new ATOM 0 HG22 ILE A 21 1.245 -3.190 3.641 1.00 0.00 H new ATOM 0 HG23 ILE A 21 1.684 -4.763 4.347 1.00 0.00 H new ATOM 0 HD11 ILE A 21 4.632 -6.438 1.722 1.00 0.00 H new ATOM 0 HD12 ILE A 21 4.154 -4.880 1.007 1.00 0.00 H new ATOM 0 HD13 ILE A 21 4.348 -5.028 2.770 1.00 0.00 H new ATOM 335 N TRP A 22 -1.515 -3.980 3.394 1.00 0.00 N ATOM 336 CA TRP A 22 -2.394 -2.857 3.720 1.00 0.00 C ATOM 337 C TRP A 22 -1.559 -1.678 4.205 1.00 0.00 C ATOM 338 O TRP A 22 -1.568 -1.338 5.390 1.00 0.00 O ATOM 339 CB TRP A 22 -3.417 -3.257 4.789 1.00 0.00 C ATOM 340 CG TRP A 22 -4.436 -4.250 4.315 1.00 0.00 C ATOM 341 CD1 TRP A 22 -4.216 -5.371 3.567 1.00 0.00 C ATOM 342 CD2 TRP A 22 -5.845 -4.205 4.563 1.00 0.00 C ATOM 343 NE1 TRP A 22 -5.404 -6.025 3.337 1.00 0.00 N ATOM 344 CE2 TRP A 22 -6.417 -5.327 3.938 1.00 0.00 C ATOM 345 CE3 TRP A 22 -6.676 -3.322 5.254 1.00 0.00 C ATOM 346 CZ2 TRP A 22 -7.784 -5.588 3.986 1.00 0.00 C ATOM 347 CZ3 TRP A 22 -8.031 -3.581 5.301 1.00 0.00 C ATOM 348 CH2 TRP A 22 -8.575 -4.706 4.670 1.00 0.00 C ATOM 0 H TRP A 22 -1.544 -4.745 4.068 1.00 0.00 H new ATOM 0 HA TRP A 22 -2.939 -2.568 2.822 1.00 0.00 H new ATOM 0 HB2 TRP A 22 -2.888 -3.675 5.645 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -3.932 -2.362 5.138 1.00 0.00 H new ATOM 0 HD1 TRP A 22 -3.251 -5.696 3.208 1.00 0.00 H new ATOM 0 HE1 TRP A 22 -5.513 -6.889 2.806 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -6.266 -2.451 5.744 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 -8.205 -6.456 3.500 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 -8.683 -2.904 5.834 1.00 0.00 H new ATOM 0 HH2 TRP A 22 -9.639 -4.881 4.724 1.00 0.00 H new ATOM 359 N ALA A 23 -0.811 -1.082 3.294 1.00 0.00 N ATOM 360 CA ALA A 23 0.060 0.033 3.625 1.00 0.00 C ATOM 361 C ALA A 23 -0.681 1.367 3.640 1.00 0.00 C ATOM 362 O ALA A 23 -1.420 1.701 2.714 1.00 0.00 O ATOM 363 CB ALA A 23 1.227 0.087 2.651 1.00 0.00 C ATOM 0 H ALA A 23 -0.789 -1.354 2.311 1.00 0.00 H new ATOM 0 HA ALA A 23 0.434 -0.134 4.635 1.00 0.00 H new ATOM 0 HB1 ALA A 23 1.875 0.925 2.906 1.00 0.00 H new ATOM 0 HB2 ALA A 23 1.794 -0.842 2.711 1.00 0.00 H new ATOM 0 HB3 ALA A 23 0.849 0.216 1.637 1.00 0.00 H new ATOM 369 N THR A 24 -0.446 2.149 4.683 1.00 0.00 N ATOM 370 CA THR A 24 -1.054 3.458 4.790 1.00 0.00 C ATOM 371 C THR A 24 -0.319 4.411 3.860 1.00 0.00 C ATOM 372 O THR A 24 0.905 4.380 3.796 1.00 0.00 O ATOM 373 CB THR A 24 -0.998 3.982 6.240 1.00 0.00 C ATOM 374 OG1 THR A 24 0.302 3.741 6.797 1.00 0.00 O ATOM 375 CG2 THR A 24 -2.055 3.311 7.103 1.00 0.00 C ATOM 0 H THR A 24 0.161 1.897 5.463 1.00 0.00 H new ATOM 0 HA THR A 24 -2.104 3.389 4.506 1.00 0.00 H new ATOM 0 HB THR A 24 -1.195 5.054 6.222 1.00 0.00 H new ATOM 0 HG1 THR A 24 0.875 3.321 6.122 1.00 0.00 H new ATOM 0 HG21 THR A 24 -1.994 3.698 8.120 1.00 0.00 H new ATOM 0 HG22 THR A 24 -3.044 3.519 6.694 1.00 0.00 H new ATOM 0 HG23 THR A 24 -1.886 2.234 7.114 1.00 0.00 H new ATOM 383 N SER A 25 -1.050 5.233 3.131 1.00 0.00 N ATOM 384 CA SER A 25 -0.437 6.168 2.199 1.00 0.00 C ATOM 385 C SER A 25 -0.964 7.579 2.406 1.00 0.00 C ATOM 386 O SER A 25 -2.162 7.779 2.609 1.00 0.00 O ATOM 387 CB SER A 25 -0.704 5.728 0.762 1.00 0.00 C ATOM 388 OG SER A 25 -2.031 5.257 0.620 1.00 0.00 O ATOM 0 H SER A 25 -2.069 5.274 3.164 1.00 0.00 H new ATOM 0 HA SER A 25 0.637 6.171 2.387 1.00 0.00 H new ATOM 0 HB2 SER A 25 -0.535 6.564 0.083 1.00 0.00 H new ATOM 0 HB3 SER A 25 -0.002 4.943 0.481 1.00 0.00 H new ATOM 0 HG SER A 25 -2.222 4.600 1.322 1.00 0.00 H new ATOM 394 N HIS A 26 -0.073 8.551 2.336 1.00 0.00 N ATOM 395 CA HIS A 26 -0.452 9.945 2.497 1.00 0.00 C ATOM 396 C HIS A 26 -1.091 10.465 1.212 1.00 0.00 C ATOM 397 O HIS A 26 -0.788 11.569 0.758 1.00 0.00 O ATOM 398 CB HIS A 26 0.774 10.787 2.860 1.00 0.00 C ATOM 399 CG HIS A 26 0.452 12.214 3.183 1.00 0.00 C ATOM 400 ND1 HIS A 26 -0.736 12.854 3.290 1.00 0.00 N flip ATOM 401 CD2 HIS A 26 1.416 13.156 3.452 1.00 0.00 C flip ATOM 402 CE1 HIS A 26 -0.470 14.158 3.620 1.00 0.00 C flip ATOM 403 NE2 HIS A 26 0.837 14.314 3.713 1.00 0.00 N flip ATOM 0 H HIS A 26 0.922 8.401 2.168 1.00 0.00 H new ATOM 0 HA HIS A 26 -1.179 10.022 3.306 1.00 0.00 H new ATOM 0 HB2 HIS A 26 1.274 10.334 3.716 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.479 10.762 2.029 1.00 0.00 H new ATOM 0 HD2 HIS A 26 2.481 12.977 3.450 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -1.208 14.930 3.778 1.00 0.00 H new ATOM 0 HE2 HIS A 26 1.319 15.182 3.947 1.00 0.00 H new ATOM 412 N GLY A 27 -1.969 9.659 0.623 1.00 0.00 N ATOM 413 CA GLY A 27 -2.629 10.054 -0.607 1.00 0.00 C ATOM 414 C GLY A 27 -3.430 8.927 -1.231 1.00 0.00 C ATOM 415 O GLY A 27 -3.284 8.636 -2.421 1.00 0.00 O ATOM 0 H GLY A 27 -2.235 8.740 0.976 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -3.291 10.896 -0.405 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -1.881 10.401 -1.320 1.00 0.00 H new ATOM 419 N CYS A 28 -4.274 8.292 -0.428 1.00 0.00 N ATOM 420 CA CYS A 28 -5.112 7.191 -0.895 1.00 0.00 C ATOM 421 C CYS A 28 -6.520 7.322 -0.330 1.00 0.00 C ATOM 422 O CYS A 28 -6.703 7.592 0.859 1.00 0.00 O ATOM 423 CB CYS A 28 -4.498 5.847 -0.489 1.00 0.00 C ATOM 424 SG CYS A 28 -5.619 4.405 -0.606 1.00 0.00 S ATOM 0 H CYS A 28 -4.398 8.522 0.558 1.00 0.00 H new ATOM 0 HA CYS A 28 -5.169 7.233 -1.983 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -3.627 5.660 -1.117 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -4.140 5.925 0.538 1.00 0.00 H new ATOM 429 N LYS A 29 -7.514 7.135 -1.187 1.00 0.00 N ATOM 430 CA LYS A 29 -8.907 7.230 -0.778 1.00 0.00 C ATOM 431 C LYS A 29 -9.165 6.325 0.417 1.00 0.00 C ATOM 432 O LYS A 29 -9.967 6.645 1.299 1.00 0.00 O ATOM 433 CB LYS A 29 -9.824 6.850 -1.941 1.00 0.00 C ATOM 434 CG LYS A 29 -9.689 7.780 -3.137 1.00 0.00 C ATOM 435 CD LYS A 29 -10.405 7.235 -4.362 1.00 0.00 C ATOM 436 CE LYS A 29 -10.162 8.108 -5.584 1.00 0.00 C ATOM 437 NZ LYS A 29 -8.717 8.192 -5.930 1.00 0.00 N ATOM 0 H LYS A 29 -7.380 6.916 -2.174 1.00 0.00 H new ATOM 0 HA LYS A 29 -9.120 8.259 -0.488 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -9.600 5.830 -2.254 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -10.858 6.858 -1.598 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -10.097 8.759 -2.884 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -8.633 7.924 -3.368 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -10.062 6.220 -4.564 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -11.475 7.176 -4.163 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -10.715 7.706 -6.433 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -10.549 9.110 -5.397 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -8.596 8.053 -6.954 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -8.350 9.127 -5.662 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -8.194 7.455 -5.416 1.00 0.00 H new ATOM 451 N MET A 30 -8.464 5.203 0.447 1.00 0.00 N ATOM 452 CA MET A 30 -8.591 4.245 1.532 1.00 0.00 C ATOM 453 C MET A 30 -7.232 3.615 1.817 1.00 0.00 C ATOM 454 O MET A 30 -6.255 4.329 2.040 1.00 0.00 O ATOM 455 CB MET A 30 -9.626 3.173 1.184 1.00 0.00 C ATOM 456 CG MET A 30 -11.001 3.726 0.839 1.00 0.00 C ATOM 457 SD MET A 30 -11.098 4.349 -0.851 1.00 0.00 S ATOM 458 CE MET A 30 -12.773 4.988 -0.873 1.00 0.00 C ATOM 0 H MET A 30 -7.796 4.932 -0.275 1.00 0.00 H new ATOM 0 HA MET A 30 -8.935 4.762 2.428 1.00 0.00 H new ATOM 0 HB2 MET A 30 -9.259 2.589 0.340 1.00 0.00 H new ATOM 0 HB3 MET A 30 -9.722 2.489 2.027 1.00 0.00 H new ATOM 0 HG2 MET A 30 -11.747 2.944 0.977 1.00 0.00 H new ATOM 0 HG3 MET A 30 -11.249 4.529 1.533 1.00 0.00 H new ATOM 0 HE1 MET A 30 -12.989 5.410 -1.855 1.00 0.00 H new ATOM 0 HE2 MET A 30 -13.474 4.180 -0.664 1.00 0.00 H new ATOM 0 HE3 MET A 30 -12.877 5.764 -0.114 1.00 0.00 H new ATOM 468 N TYR A 31 -7.160 2.290 1.798 1.00 0.00 N ATOM 469 CA TYR A 31 -5.903 1.602 2.044 1.00 0.00 C ATOM 470 C TYR A 31 -5.115 1.455 0.753 1.00 0.00 C ATOM 471 O TYR A 31 -5.676 1.095 -0.284 1.00 0.00 O ATOM 472 CB TYR A 31 -6.133 0.205 2.629 1.00 0.00 C ATOM 473 CG TYR A 31 -6.823 0.184 3.970 1.00 0.00 C ATOM 474 CD1 TYR A 31 -8.191 0.395 4.071 1.00 0.00 C ATOM 475 CD2 TYR A 31 -6.110 -0.077 5.130 1.00 0.00 C ATOM 476 CE1 TYR A 31 -8.829 0.349 5.293 1.00 0.00 C ATOM 477 CE2 TYR A 31 -6.740 -0.128 6.358 1.00 0.00 C ATOM 478 CZ TYR A 31 -8.100 0.086 6.433 1.00 0.00 C ATOM 479 OH TYR A 31 -8.733 0.029 7.654 1.00 0.00 O ATOM 0 H TYR A 31 -7.953 1.675 1.616 1.00 0.00 H new ATOM 0 HA TYR A 31 -5.345 2.204 2.761 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -6.726 -0.376 1.922 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -5.170 -0.296 2.724 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -8.765 0.598 3.179 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -5.044 -0.243 5.072 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -9.894 0.518 5.356 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -6.172 -0.334 7.253 1.00 0.00 H new ATOM 0 HH TYR A 31 -8.076 -0.167 8.354 1.00 0.00 H new ATOM 489 N CYS A 32 -3.814 1.678 0.837 1.00 0.00 N ATOM 490 CA CYS A 32 -2.937 1.507 -0.306 1.00 0.00 C ATOM 491 C CYS A 32 -2.229 0.186 -0.125 1.00 0.00 C ATOM 492 O CYS A 32 -1.701 -0.094 0.952 1.00 0.00 O ATOM 493 CB CYS A 32 -1.924 2.645 -0.412 1.00 0.00 C ATOM 494 SG CYS A 32 -0.668 2.399 -1.715 1.00 0.00 S ATOM 0 H CYS A 32 -3.342 1.979 1.689 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.518 1.520 -1.228 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.457 3.576 -0.606 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.420 2.760 0.548 1.00 0.00 H new ATOM 499 N CYS A 33 -2.255 -0.659 -1.130 1.00 0.00 N ATOM 500 CA CYS A 33 -1.645 -1.957 -0.972 1.00 0.00 C ATOM 501 C CYS A 33 -1.012 -2.465 -2.246 1.00 0.00 C ATOM 502 O CYS A 33 -1.510 -2.234 -3.349 1.00 0.00 O ATOM 503 CB CYS A 33 -2.702 -2.931 -0.477 1.00 0.00 C ATOM 504 SG CYS A 33 -3.790 -2.222 0.802 1.00 0.00 S ATOM 0 H CYS A 33 -2.679 -0.479 -2.040 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.836 -1.867 -0.246 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.309 -3.258 -1.321 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -2.211 -3.817 -0.076 1.00 0.00 H new ATOM 509 N LEU A 34 0.094 -3.164 -2.065 1.00 0.00 N ATOM 510 CA LEU A 34 0.844 -3.737 -3.158 1.00 0.00 C ATOM 511 C LEU A 34 1.122 -5.198 -2.847 1.00 0.00 C ATOM 512 O LEU A 34 1.164 -5.584 -1.675 1.00 0.00 O ATOM 513 CB LEU A 34 2.161 -2.979 -3.353 1.00 0.00 C ATOM 514 CG LEU A 34 2.061 -1.460 -3.210 1.00 0.00 C ATOM 515 CD1 LEU A 34 2.019 -1.068 -1.744 1.00 0.00 C ATOM 516 CD2 LEU A 34 3.210 -0.768 -3.926 1.00 0.00 C ATOM 0 H LEU A 34 0.497 -3.349 -1.146 1.00 0.00 H new ATOM 0 HA LEU A 34 0.266 -3.660 -4.079 1.00 0.00 H new ATOM 0 HB2 LEU A 34 2.887 -3.350 -2.629 1.00 0.00 H new ATOM 0 HB3 LEU A 34 2.552 -3.210 -4.344 1.00 0.00 H new ATOM 0 HG LEU A 34 1.133 -1.132 -3.679 1.00 0.00 H new ATOM 0 HD11 LEU A 34 1.948 0.016 -1.659 1.00 0.00 H new ATOM 0 HD12 LEU A 34 1.152 -1.527 -1.269 1.00 0.00 H new ATOM 0 HD13 LEU A 34 2.927 -1.412 -1.249 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.115 0.311 -3.808 1.00 0.00 H new ATOM 0 HD22 LEU A 34 4.157 -1.097 -3.498 1.00 0.00 H new ATOM 0 HD23 LEU A 34 3.184 -1.021 -4.986 1.00 0.00 H new ATOM 528 N PRO A 35 1.309 -6.029 -3.878 1.00 0.00 N ATOM 529 CA PRO A 35 1.584 -7.451 -3.696 1.00 0.00 C ATOM 530 C PRO A 35 2.635 -7.679 -2.617 1.00 0.00 C ATOM 531 O PRO A 35 3.535 -6.864 -2.446 1.00 0.00 O ATOM 532 CB PRO A 35 2.123 -7.887 -5.056 1.00 0.00 C ATOM 533 CG PRO A 35 1.544 -6.924 -6.038 1.00 0.00 C ATOM 534 CD PRO A 35 1.274 -5.641 -5.298 1.00 0.00 C ATOM 0 HA PRO A 35 0.702 -8.007 -3.379 1.00 0.00 H new ATOM 0 HB2 PRO A 35 3.213 -7.860 -5.074 1.00 0.00 H new ATOM 0 HB3 PRO A 35 1.826 -8.910 -5.287 1.00 0.00 H new ATOM 0 HG2 PRO A 35 2.235 -6.754 -6.863 1.00 0.00 H new ATOM 0 HG3 PRO A 35 0.625 -7.320 -6.469 1.00 0.00 H new ATOM 0 HD2 PRO A 35 2.027 -4.885 -5.523 1.00 0.00 H new ATOM 0 HD3 PRO A 35 0.307 -5.219 -5.572 1.00 0.00 H new ATOM 542 N ALA A 36 2.525 -8.782 -1.897 1.00 0.00 N ATOM 543 CA ALA A 36 3.481 -9.098 -0.846 1.00 0.00 C ATOM 544 C ALA A 36 4.905 -9.014 -1.388 1.00 0.00 C ATOM 545 O ALA A 36 5.829 -8.613 -0.683 1.00 0.00 O ATOM 546 CB ALA A 36 3.207 -10.482 -0.274 1.00 0.00 C ATOM 0 H ALA A 36 1.785 -9.474 -2.019 1.00 0.00 H new ATOM 0 HA ALA A 36 3.371 -8.369 -0.043 1.00 0.00 H new ATOM 0 HB1 ALA A 36 3.931 -10.701 0.510 1.00 0.00 H new ATOM 0 HB2 ALA A 36 2.200 -10.511 0.143 1.00 0.00 H new ATOM 0 HB3 ALA A 36 3.293 -11.226 -1.066 1.00 0.00 H new ATOM 552 N SER A 37 5.062 -9.394 -2.650 1.00 0.00 N ATOM 553 CA SER A 37 6.360 -9.366 -3.315 1.00 0.00 C ATOM 554 C SER A 37 6.931 -7.946 -3.324 1.00 0.00 C ATOM 555 O SER A 37 8.146 -7.747 -3.414 1.00 0.00 O ATOM 556 CB SER A 37 6.222 -9.895 -4.748 1.00 0.00 C ATOM 557 OG SER A 37 7.480 -9.962 -5.403 1.00 0.00 O ATOM 0 H SER A 37 4.299 -9.728 -3.239 1.00 0.00 H new ATOM 0 HA SER A 37 7.049 -10.006 -2.765 1.00 0.00 H new ATOM 0 HB2 SER A 37 5.768 -10.886 -4.729 1.00 0.00 H new ATOM 0 HB3 SER A 37 5.551 -9.248 -5.313 1.00 0.00 H new ATOM 0 HG SER A 37 7.357 -10.304 -6.313 1.00 0.00 H new ATOM 563 N TRP A 38 6.041 -6.971 -3.237 1.00 0.00 N ATOM 564 CA TRP A 38 6.418 -5.563 -3.235 1.00 0.00 C ATOM 565 C TRP A 38 7.504 -5.281 -2.206 1.00 0.00 C ATOM 566 O TRP A 38 7.465 -5.791 -1.086 1.00 0.00 O ATOM 567 CB TRP A 38 5.202 -4.699 -2.923 1.00 0.00 C ATOM 568 CG TRP A 38 5.508 -3.235 -2.833 1.00 0.00 C ATOM 569 CD1 TRP A 38 5.971 -2.429 -3.830 1.00 0.00 C ATOM 570 CD2 TRP A 38 5.380 -2.408 -1.673 1.00 0.00 C ATOM 571 NE1 TRP A 38 6.115 -1.145 -3.366 1.00 0.00 N ATOM 572 CE2 TRP A 38 5.760 -1.106 -2.042 1.00 0.00 C ATOM 573 CE3 TRP A 38 4.970 -2.643 -0.359 1.00 0.00 C ATOM 574 CZ2 TRP A 38 5.740 -0.041 -1.143 1.00 0.00 C ATOM 575 CZ3 TRP A 38 4.954 -1.587 0.533 1.00 0.00 C ATOM 576 CH2 TRP A 38 5.334 -0.300 0.135 1.00 0.00 C ATOM 0 H TRP A 38 5.036 -7.131 -3.166 1.00 0.00 H new ATOM 0 HA TRP A 38 6.805 -5.322 -4.225 1.00 0.00 H new ATOM 0 HB2 TRP A 38 4.448 -4.856 -3.695 1.00 0.00 H new ATOM 0 HB3 TRP A 38 4.766 -5.028 -1.980 1.00 0.00 H new ATOM 0 HD1 TRP A 38 6.192 -2.753 -4.836 1.00 0.00 H new ATOM 0 HE1 TRP A 38 6.435 -0.348 -3.917 1.00 0.00 H new ATOM 0 HE3 TRP A 38 4.671 -3.632 -0.045 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 6.035 0.953 -1.446 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 4.643 -1.758 1.553 1.00 0.00 H new ATOM 0 HH2 TRP A 38 5.306 0.505 0.854 1.00 0.00 H new ATOM 587 N LYS A 39 8.457 -4.451 -2.583 1.00 0.00 N ATOM 588 CA LYS A 39 9.535 -4.079 -1.684 1.00 0.00 C ATOM 589 C LYS A 39 9.136 -2.867 -0.867 1.00 0.00 C ATOM 590 O LYS A 39 8.834 -1.803 -1.414 1.00 0.00 O ATOM 591 CB LYS A 39 10.822 -3.804 -2.463 1.00 0.00 C ATOM 592 CG LYS A 39 11.606 -5.060 -2.813 1.00 0.00 C ATOM 593 CD LYS A 39 10.693 -6.173 -3.301 1.00 0.00 C ATOM 594 CE LYS A 39 11.483 -7.410 -3.698 1.00 0.00 C ATOM 595 NZ LYS A 39 12.310 -7.924 -2.575 1.00 0.00 N ATOM 0 H LYS A 39 8.508 -4.020 -3.506 1.00 0.00 H new ATOM 0 HA LYS A 39 9.724 -4.911 -1.006 1.00 0.00 H new ATOM 0 HB2 LYS A 39 10.573 -3.274 -3.382 1.00 0.00 H new ATOM 0 HB3 LYS A 39 11.458 -3.142 -1.875 1.00 0.00 H new ATOM 0 HG2 LYS A 39 12.341 -4.828 -3.584 1.00 0.00 H new ATOM 0 HG3 LYS A 39 12.159 -5.400 -1.937 1.00 0.00 H new ATOM 0 HD2 LYS A 39 9.981 -6.431 -2.517 1.00 0.00 H new ATOM 0 HD3 LYS A 39 10.113 -5.821 -4.154 1.00 0.00 H new ATOM 0 HE2 LYS A 39 10.796 -8.189 -4.029 1.00 0.00 H new ATOM 0 HE3 LYS A 39 12.127 -7.173 -4.544 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 12.657 -8.877 -2.807 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 13.119 -7.289 -2.421 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 11.734 -7.966 -1.710 1.00 0.00 H new ATOM 609 N TRP A 40 9.129 -3.036 0.442 1.00 0.00 N ATOM 610 CA TRP A 40 8.764 -1.964 1.343 1.00 0.00 C ATOM 611 C TRP A 40 9.972 -1.058 1.588 1.00 0.00 C ATOM 612 O TRP A 40 10.672 -0.685 0.644 1.00 0.00 O ATOM 613 CB TRP A 40 8.219 -2.553 2.647 1.00 0.00 C ATOM 614 CG TRP A 40 7.626 -1.547 3.594 1.00 0.00 C ATOM 615 CD1 TRP A 40 7.301 -1.771 4.898 1.00 0.00 C ATOM 616 CD2 TRP A 40 7.295 -0.171 3.330 1.00 0.00 C ATOM 617 NE1 TRP A 40 6.780 -0.635 5.459 1.00 0.00 N ATOM 618 CE2 TRP A 40 6.767 0.361 4.522 1.00 0.00 C ATOM 619 CE3 TRP A 40 7.389 0.669 2.211 1.00 0.00 C ATOM 620 CZ2 TRP A 40 6.335 1.679 4.626 1.00 0.00 C ATOM 621 CZ3 TRP A 40 6.963 1.977 2.319 1.00 0.00 C ATOM 622 CH2 TRP A 40 6.441 2.471 3.518 1.00 0.00 C ATOM 0 H TRP A 40 9.374 -3.911 0.905 1.00 0.00 H new ATOM 0 HA TRP A 40 7.979 -1.354 0.897 1.00 0.00 H new ATOM 0 HB2 TRP A 40 7.458 -3.295 2.404 1.00 0.00 H new ATOM 0 HB3 TRP A 40 9.026 -3.079 3.157 1.00 0.00 H new ATOM 0 HD1 TRP A 40 7.435 -2.710 5.415 1.00 0.00 H new ATOM 0 HE1 TRP A 40 6.454 -0.546 6.421 1.00 0.00 H new ATOM 0 HE3 TRP A 40 7.789 0.298 1.279 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 5.930 2.063 5.551 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 7.034 2.631 1.462 1.00 0.00 H new ATOM 0 HH2 TRP A 40 6.115 3.499 3.569 1.00 0.00 H new ATOM 633 N LYS A 41 10.223 -0.708 2.841 1.00 0.00 N ATOM 634 CA LYS A 41 11.352 0.146 3.183 1.00 0.00 C ATOM 635 C LYS A 41 12.654 -0.629 3.043 1.00 0.00 C ATOM 636 O LYS A 41 12.665 -1.829 3.391 1.00 0.00 O ATOM 637 CB LYS A 41 11.205 0.667 4.612 1.00 0.00 C ATOM 638 CG LYS A 41 9.855 1.309 4.872 1.00 0.00 C ATOM 639 CD LYS A 41 9.642 1.635 6.342 1.00 0.00 C ATOM 640 CE LYS A 41 9.424 0.385 7.189 1.00 0.00 C ATOM 641 NZ LYS A 41 10.669 -0.409 7.373 1.00 0.00 N ATOM 642 OXT LYS A 41 13.659 -0.039 2.595 1.00 0.00 O ATOM 0 H LYS A 41 9.660 -1.002 3.639 1.00 0.00 H new ATOM 0 HA LYS A 41 11.370 0.995 2.499 1.00 0.00 H new ATOM 0 HB2 LYS A 41 11.350 -0.157 5.310 1.00 0.00 H new ATOM 0 HB3 LYS A 41 11.992 1.395 4.810 1.00 0.00 H new ATOM 0 HG2 LYS A 41 9.771 2.223 4.284 1.00 0.00 H new ATOM 0 HG3 LYS A 41 9.065 0.638 4.533 1.00 0.00 H new ATOM 0 HD2 LYS A 41 10.507 2.180 6.720 1.00 0.00 H new ATOM 0 HD3 LYS A 41 8.780 2.295 6.444 1.00 0.00 H new ATOM 0 HE2 LYS A 41 9.036 0.676 8.165 1.00 0.00 H new ATOM 0 HE3 LYS A 41 8.666 -0.240 6.718 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 10.730 -0.736 8.358 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 10.654 -1.231 6.736 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 11.495 0.184 7.153 1.00 0.00 H new