USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=17 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 14 ASN : amide:sc= -0.318 K(o=0.92,f=-10!) USER MOD Set 1.2: A 15 THR OG1 : rot -92:sc= 1.24 USER MOD Single : A 1 LEU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.089) 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= -0.244 USER MOD Single : A 17 SER OG : rot 180:sc= 0.00288 USER MOD Single : A 18 LYS NZ :NH3+ 168:sc= -0.0275 (180deg=-0.261) USER MOD Single : A 19 THR OG1 : rot -48:sc= 0.772 USER MOD Single : A 20 GLN :FLIP amide:sc= -0.0901 F(o=-2.9!,f=-0.09) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 90:sc= -1.11 USER MOD Single : A 26 HIS : no HE2:sc= 0.0336 X(o=0.034,f=-0.32) USER MOD Single : A 29 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00368) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) 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+ -135:sc= 0.988 (180deg=-0.143) USER MOD Single : A 41 LYS NZ :NH3+ -162:sc= -0.0917 (180deg=-0.442) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 3.704 1.084 8.840 1.00 0.00 N ATOM 2 CA LEU A 1 3.477 0.870 7.392 1.00 0.00 C ATOM 3 C LEU A 1 2.844 2.110 6.755 1.00 0.00 C ATOM 4 O LEU A 1 1.807 2.032 6.091 1.00 0.00 O ATOM 5 CB LEU A 1 2.580 -0.364 7.224 1.00 0.00 C ATOM 6 CG LEU A 1 2.359 -0.828 5.782 1.00 0.00 C ATOM 7 CD1 LEU A 1 3.672 -1.233 5.136 1.00 0.00 C ATOM 8 CD2 LEU A 1 1.365 -1.981 5.738 1.00 0.00 C ATOM 0 H1 LEU A 1 4.134 0.232 9.254 1.00 0.00 H new ATOM 0 H2 LEU A 1 4.342 1.894 8.975 1.00 0.00 H new ATOM 0 H3 LEU A 1 2.796 1.276 9.309 1.00 0.00 H new ATOM 0 HA LEU A 1 4.426 0.701 6.884 1.00 0.00 H new ATOM 0 HB2 LEU A 1 3.016 -1.188 7.789 1.00 0.00 H new ATOM 0 HB3 LEU A 1 1.609 -0.149 7.671 1.00 0.00 H new ATOM 0 HG LEU A 1 1.946 0.007 5.217 1.00 0.00 H new ATOM 0 HD11 LEU A 1 3.489 -1.559 4.112 1.00 0.00 H new ATOM 0 HD12 LEU A 1 4.352 -0.381 5.129 1.00 0.00 H new ATOM 0 HD13 LEU A 1 4.119 -2.050 5.702 1.00 0.00 H new ATOM 0 HD21 LEU A 1 1.220 -2.298 4.705 1.00 0.00 H new ATOM 0 HD22 LEU A 1 1.750 -2.816 6.323 1.00 0.00 H new ATOM 0 HD23 LEU A 1 0.412 -1.656 6.155 1.00 0.00 H new ATOM 22 N VAL A 2 3.484 3.256 6.963 1.00 0.00 N ATOM 23 CA VAL A 2 3.013 4.523 6.418 1.00 0.00 C ATOM 24 C VAL A 2 3.814 4.901 5.177 1.00 0.00 C ATOM 25 O VAL A 2 5.024 4.668 5.114 1.00 0.00 O ATOM 26 CB VAL A 2 3.119 5.655 7.458 1.00 0.00 C ATOM 27 CG1 VAL A 2 2.668 6.982 6.862 1.00 0.00 C ATOM 28 CG2 VAL A 2 2.301 5.315 8.696 1.00 0.00 C ATOM 0 H VAL A 2 4.340 3.332 7.512 1.00 0.00 H new ATOM 0 HA VAL A 2 1.965 4.394 6.149 1.00 0.00 H new ATOM 0 HB VAL A 2 4.164 5.755 7.751 1.00 0.00 H new ATOM 0 HG11 VAL A 2 2.752 7.766 7.615 1.00 0.00 H new ATOM 0 HG12 VAL A 2 3.298 7.230 6.008 1.00 0.00 H new ATOM 0 HG13 VAL A 2 1.631 6.901 6.536 1.00 0.00 H new ATOM 0 HG21 VAL A 2 2.386 6.124 9.422 1.00 0.00 H new ATOM 0 HG22 VAL A 2 1.255 5.186 8.417 1.00 0.00 H new ATOM 0 HG23 VAL A 2 2.675 4.391 9.137 1.00 0.00 H new ATOM 38 N LEU A 3 3.134 5.470 4.192 1.00 0.00 N ATOM 39 CA LEU A 3 3.764 5.866 2.940 1.00 0.00 C ATOM 40 C LEU A 3 3.450 7.318 2.604 1.00 0.00 C ATOM 41 O LEU A 3 2.439 7.868 3.055 1.00 0.00 O ATOM 42 CB LEU A 3 3.260 4.983 1.798 1.00 0.00 C ATOM 43 CG LEU A 3 3.399 3.479 2.006 1.00 0.00 C ATOM 44 CD1 LEU A 3 2.627 2.737 0.929 1.00 0.00 C ATOM 45 CD2 LEU A 3 4.862 3.073 1.990 1.00 0.00 C ATOM 0 H LEU A 3 2.135 5.670 4.237 1.00 0.00 H new ATOM 0 HA LEU A 3 4.841 5.750 3.060 1.00 0.00 H new ATOM 0 HB2 LEU A 3 2.208 5.210 1.626 1.00 0.00 H new ATOM 0 HB3 LEU A 3 3.798 5.256 0.890 1.00 0.00 H new ATOM 0 HG LEU A 3 2.985 3.217 2.980 1.00 0.00 H new ATOM 0 HD11 LEU A 3 2.730 1.663 1.082 1.00 0.00 H new ATOM 0 HD12 LEU A 3 1.574 3.012 0.982 1.00 0.00 H new ATOM 0 HD13 LEU A 3 3.023 3.003 -0.051 1.00 0.00 H new ATOM 0 HD21 LEU A 3 4.942 1.996 2.140 1.00 0.00 H new ATOM 0 HD22 LEU A 3 5.303 3.340 1.030 1.00 0.00 H new ATOM 0 HD23 LEU A 3 5.392 3.591 2.789 1.00 0.00 H new ATOM 57 N LYS A 4 4.303 7.919 1.785 1.00 0.00 N ATOM 58 CA LYS A 4 4.114 9.293 1.341 1.00 0.00 C ATOM 59 C LYS A 4 2.897 9.362 0.442 1.00 0.00 C ATOM 60 O LYS A 4 2.118 10.309 0.479 1.00 0.00 O ATOM 61 CB LYS A 4 5.314 9.773 0.540 1.00 0.00 C ATOM 62 CG LYS A 4 6.653 9.604 1.229 1.00 0.00 C ATOM 63 CD LYS A 4 6.799 10.530 2.420 1.00 0.00 C ATOM 64 CE LYS A 4 8.229 10.533 2.928 1.00 0.00 C ATOM 65 NZ LYS A 4 8.655 9.186 3.381 1.00 0.00 N ATOM 0 H LYS A 4 5.140 7.471 1.412 1.00 0.00 H new ATOM 0 HA LYS A 4 3.989 9.922 2.222 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.339 9.234 -0.407 1.00 0.00 H new ATOM 0 HB3 LYS A 4 5.175 10.828 0.303 1.00 0.00 H new ATOM 0 HG2 LYS A 4 6.764 8.571 1.557 1.00 0.00 H new ATOM 0 HG3 LYS A 4 7.455 9.800 0.517 1.00 0.00 H new ATOM 0 HD2 LYS A 4 6.506 11.541 2.138 1.00 0.00 H new ATOM 0 HD3 LYS A 4 6.126 10.214 3.217 1.00 0.00 H new ATOM 0 HE2 LYS A 4 8.895 10.878 2.137 1.00 0.00 H new ATOM 0 HE3 LYS A 4 8.320 11.240 3.753 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 9.599 9.248 3.814 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 7.976 8.824 4.081 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 8.690 8.541 2.566 1.00 0.00 H new ATOM 79 N TYR A 5 2.775 8.344 -0.389 1.00 0.00 N ATOM 80 CA TYR A 5 1.697 8.241 -1.351 1.00 0.00 C ATOM 81 C TYR A 5 1.589 6.802 -1.825 1.00 0.00 C ATOM 82 O TYR A 5 2.532 6.023 -1.669 1.00 0.00 O ATOM 83 CB TYR A 5 1.968 9.180 -2.525 1.00 0.00 C ATOM 84 CG TYR A 5 3.389 9.092 -3.035 1.00 0.00 C ATOM 85 CD1 TYR A 5 3.791 8.046 -3.857 1.00 0.00 C ATOM 86 CD2 TYR A 5 4.335 10.045 -2.675 1.00 0.00 C ATOM 87 CE1 TYR A 5 5.093 7.955 -4.307 1.00 0.00 C ATOM 88 CE2 TYR A 5 5.638 9.961 -3.123 1.00 0.00 C ATOM 89 CZ TYR A 5 6.013 8.914 -3.938 1.00 0.00 C ATOM 90 OH TYR A 5 7.312 8.825 -4.390 1.00 0.00 O ATOM 0 H TYR A 5 3.427 7.560 -0.415 1.00 0.00 H new ATOM 0 HA TYR A 5 0.753 8.531 -0.889 1.00 0.00 H new ATOM 0 HB2 TYR A 5 1.281 8.945 -3.338 1.00 0.00 H new ATOM 0 HB3 TYR A 5 1.760 10.205 -2.219 1.00 0.00 H new ATOM 0 HD1 TYR A 5 3.074 7.293 -4.148 1.00 0.00 H new ATOM 0 HD2 TYR A 5 4.046 10.865 -2.034 1.00 0.00 H new ATOM 0 HE1 TYR A 5 5.390 7.136 -4.945 1.00 0.00 H new ATOM 0 HE2 TYR A 5 6.360 10.711 -2.837 1.00 0.00 H new ATOM 0 HH TYR A 5 7.832 9.578 -4.041 1.00 0.00 H new ATOM 100 N CYS A 6 0.443 6.446 -2.376 1.00 0.00 N ATOM 101 CA CYS A 6 0.215 5.091 -2.843 1.00 0.00 C ATOM 102 C CYS A 6 1.040 4.824 -4.095 1.00 0.00 C ATOM 103 O CYS A 6 0.821 5.446 -5.137 1.00 0.00 O ATOM 104 CB CYS A 6 -1.272 4.885 -3.141 1.00 0.00 C ATOM 105 SG CYS A 6 -1.736 3.155 -3.473 1.00 0.00 S ATOM 0 H CYS A 6 -0.346 7.078 -2.511 1.00 0.00 H new ATOM 0 HA CYS A 6 0.521 4.392 -2.064 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.854 5.249 -2.295 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.546 5.494 -4.002 1.00 0.00 H new ATOM 110 N PRO A 7 2.009 3.898 -4.016 1.00 0.00 N ATOM 111 CA PRO A 7 2.865 3.564 -5.152 1.00 0.00 C ATOM 112 C PRO A 7 2.045 3.193 -6.380 1.00 0.00 C ATOM 113 O PRO A 7 1.096 2.417 -6.290 1.00 0.00 O ATOM 114 CB PRO A 7 3.677 2.364 -4.653 1.00 0.00 C ATOM 115 CG PRO A 7 3.676 2.500 -3.171 1.00 0.00 C ATOM 116 CD PRO A 7 2.349 3.109 -2.818 1.00 0.00 C ATOM 0 HA PRO A 7 3.489 4.402 -5.463 1.00 0.00 H new ATOM 0 HB2 PRO A 7 3.225 1.422 -4.965 1.00 0.00 H new ATOM 0 HB3 PRO A 7 4.691 2.378 -5.052 1.00 0.00 H new ATOM 0 HG2 PRO A 7 3.802 1.530 -2.689 1.00 0.00 H new ATOM 0 HG3 PRO A 7 4.498 3.132 -2.836 1.00 0.00 H new ATOM 0 HD2 PRO A 7 1.598 2.346 -2.612 1.00 0.00 H new ATOM 0 HD3 PRO A 7 2.418 3.736 -1.929 1.00 0.00 H new ATOM 124 N LYS A 8 2.412 3.759 -7.518 1.00 0.00 N ATOM 125 CA LYS A 8 1.711 3.507 -8.770 1.00 0.00 C ATOM 126 C LYS A 8 1.384 2.024 -8.928 1.00 0.00 C ATOM 127 O LYS A 8 0.287 1.660 -9.356 1.00 0.00 O ATOM 128 CB LYS A 8 2.564 3.995 -9.943 1.00 0.00 C ATOM 129 CG LYS A 8 1.928 3.782 -11.309 1.00 0.00 C ATOM 130 CD LYS A 8 2.699 4.512 -12.399 1.00 0.00 C ATOM 131 CE LYS A 8 4.143 4.038 -12.485 1.00 0.00 C ATOM 132 NZ LYS A 8 4.948 4.876 -13.409 1.00 0.00 N ATOM 0 H LYS A 8 3.199 4.402 -7.602 1.00 0.00 H new ATOM 0 HA LYS A 8 0.769 4.055 -8.758 1.00 0.00 H new ATOM 0 HB2 LYS A 8 2.768 5.058 -9.812 1.00 0.00 H new ATOM 0 HB3 LYS A 8 3.525 3.480 -9.918 1.00 0.00 H new ATOM 0 HG2 LYS A 8 1.896 2.716 -11.535 1.00 0.00 H new ATOM 0 HG3 LYS A 8 0.897 4.135 -11.291 1.00 0.00 H new ATOM 0 HD2 LYS A 8 2.207 4.355 -13.359 1.00 0.00 H new ATOM 0 HD3 LYS A 8 2.680 5.584 -12.202 1.00 0.00 H new ATOM 0 HE2 LYS A 8 4.592 4.059 -11.492 1.00 0.00 H new ATOM 0 HE3 LYS A 8 4.165 3.002 -12.822 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 5.925 4.520 -13.439 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 4.535 4.836 -14.363 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 4.949 5.860 -13.073 1.00 0.00 H new ATOM 146 N ILE A 9 2.335 1.173 -8.576 1.00 0.00 N ATOM 147 CA ILE A 9 2.141 -0.267 -8.677 1.00 0.00 C ATOM 148 C ILE A 9 0.994 -0.721 -7.781 1.00 0.00 C ATOM 149 O ILE A 9 0.188 -1.574 -8.162 1.00 0.00 O ATOM 150 CB ILE A 9 3.421 -1.042 -8.292 1.00 0.00 C ATOM 151 CG1 ILE A 9 3.201 -2.552 -8.440 1.00 0.00 C ATOM 152 CG2 ILE A 9 3.848 -0.701 -6.868 1.00 0.00 C ATOM 153 CD1 ILE A 9 4.417 -3.382 -8.085 1.00 0.00 C ATOM 0 H ILE A 9 3.248 1.453 -8.218 1.00 0.00 H new ATOM 0 HA ILE A 9 1.901 -0.484 -9.718 1.00 0.00 H new ATOM 0 HB ILE A 9 4.220 -0.742 -8.971 1.00 0.00 H new ATOM 0 HG12 ILE A 9 2.368 -2.853 -7.804 1.00 0.00 H new ATOM 0 HG13 ILE A 9 2.911 -2.769 -9.468 1.00 0.00 H new ATOM 0 HG21 ILE A 9 4.751 -1.257 -6.616 1.00 0.00 H new ATOM 0 HG22 ILE A 9 4.047 0.368 -6.794 1.00 0.00 H new ATOM 0 HG23 ILE A 9 3.051 -0.970 -6.175 1.00 0.00 H new ATOM 0 HD11 ILE A 9 4.186 -4.439 -8.214 1.00 0.00 H new ATOM 0 HD12 ILE A 9 5.247 -3.110 -8.738 1.00 0.00 H new ATOM 0 HD13 ILE A 9 4.695 -3.195 -7.048 1.00 0.00 H new ATOM 165 N GLY A 10 0.932 -0.149 -6.590 1.00 0.00 N ATOM 166 CA GLY A 10 -0.102 -0.501 -5.642 1.00 0.00 C ATOM 167 C GLY A 10 -1.441 0.136 -5.948 1.00 0.00 C ATOM 168 O GLY A 10 -1.511 1.288 -6.374 1.00 0.00 O ATOM 0 H GLY A 10 1.587 0.560 -6.260 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.218 -1.585 -5.628 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.214 -0.202 -4.643 1.00 0.00 H new ATOM 172 N TYR A 11 -2.501 -0.613 -5.697 1.00 0.00 N ATOM 173 CA TYR A 11 -3.860 -0.135 -5.900 1.00 0.00 C ATOM 174 C TYR A 11 -4.493 0.122 -4.542 1.00 0.00 C ATOM 175 O TYR A 11 -4.383 -0.696 -3.630 1.00 0.00 O ATOM 176 CB TYR A 11 -4.684 -1.139 -6.714 1.00 0.00 C ATOM 177 CG TYR A 11 -4.029 -2.493 -6.844 1.00 0.00 C ATOM 178 CD1 TYR A 11 -3.608 -3.185 -5.722 1.00 0.00 C ATOM 179 CD2 TYR A 11 -3.819 -3.068 -8.087 1.00 0.00 C ATOM 180 CE1 TYR A 11 -2.992 -4.415 -5.831 1.00 0.00 C ATOM 181 CE2 TYR A 11 -3.208 -4.299 -8.208 1.00 0.00 C ATOM 182 CZ TYR A 11 -2.795 -4.969 -7.077 1.00 0.00 C ATOM 183 OH TYR A 11 -2.175 -6.191 -7.194 1.00 0.00 O ATOM 0 H TYR A 11 -2.445 -1.569 -5.347 1.00 0.00 H new ATOM 0 HA TYR A 11 -3.837 0.793 -6.472 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -5.660 -1.260 -6.245 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.858 -0.731 -7.710 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -3.764 -2.755 -4.744 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -4.139 -2.544 -8.976 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -2.666 -4.940 -4.945 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -3.054 -4.735 -9.184 1.00 0.00 H new ATOM 0 HH TYR A 11 -2.116 -6.438 -8.140 1.00 0.00 H new ATOM 193 N CYS A 12 -5.112 1.270 -4.402 1.00 0.00 N ATOM 194 CA CYS A 12 -5.722 1.672 -3.142 1.00 0.00 C ATOM 195 C CYS A 12 -7.203 1.319 -3.086 1.00 0.00 C ATOM 196 O CYS A 12 -7.940 1.519 -4.054 1.00 0.00 O ATOM 197 CB CYS A 12 -5.518 3.173 -2.951 1.00 0.00 C ATOM 198 SG CYS A 12 -6.440 3.905 -1.565 1.00 0.00 S ATOM 0 H CYS A 12 -5.211 1.955 -5.151 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.239 1.125 -2.332 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -4.455 3.364 -2.801 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -5.807 3.683 -3.870 1.00 0.00 H new ATOM 203 N SER A 13 -7.629 0.782 -1.949 1.00 0.00 N ATOM 204 CA SER A 13 -9.015 0.388 -1.754 1.00 0.00 C ATOM 205 C SER A 13 -9.391 0.429 -0.272 1.00 0.00 C ATOM 206 O SER A 13 -8.529 0.599 0.593 1.00 0.00 O ATOM 207 CB SER A 13 -9.230 -1.014 -2.317 1.00 0.00 C ATOM 208 OG SER A 13 -8.774 -1.096 -3.661 1.00 0.00 O ATOM 0 H SER A 13 -7.027 0.609 -1.144 1.00 0.00 H new ATOM 0 HA SER A 13 -9.658 1.092 -2.282 1.00 0.00 H new ATOM 0 HB2 SER A 13 -8.699 -1.742 -1.704 1.00 0.00 H new ATOM 0 HB3 SER A 13 -10.288 -1.270 -2.272 1.00 0.00 H new ATOM 0 HG SER A 13 -8.920 -2.003 -4.001 1.00 0.00 H new ATOM 214 N ASN A 14 -10.681 0.269 0.015 1.00 0.00 N ATOM 215 CA ASN A 14 -11.172 0.283 1.391 1.00 0.00 C ATOM 216 C ASN A 14 -10.474 -0.798 2.214 1.00 0.00 C ATOM 217 O ASN A 14 -10.236 -0.625 3.408 1.00 0.00 O ATOM 218 CB ASN A 14 -12.696 0.100 1.435 1.00 0.00 C ATOM 219 CG ASN A 14 -13.144 -1.295 1.040 1.00 0.00 C ATOM 220 OD1 ASN A 14 -12.814 -2.273 1.703 1.00 0.00 O ATOM 221 ND2 ASN A 14 -13.907 -1.398 -0.034 1.00 0.00 N ATOM 0 H ASN A 14 -11.406 0.128 -0.688 1.00 0.00 H new ATOM 0 HA ASN A 14 -10.940 1.255 1.826 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -13.052 0.317 2.442 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -13.162 0.826 0.769 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -14.242 -2.313 -0.336 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -14.161 -0.562 -0.561 1.00 0.00 H new ATOM 228 N THR A 15 -10.132 -1.900 1.563 1.00 0.00 N ATOM 229 CA THR A 15 -9.444 -3.002 2.218 1.00 0.00 C ATOM 230 C THR A 15 -8.595 -3.755 1.202 1.00 0.00 C ATOM 231 O THR A 15 -8.920 -3.776 0.012 1.00 0.00 O ATOM 232 CB THR A 15 -10.424 -3.974 2.908 1.00 0.00 C ATOM 233 OG1 THR A 15 -11.418 -4.426 1.979 1.00 0.00 O ATOM 234 CG2 THR A 15 -11.098 -3.310 4.103 1.00 0.00 C ATOM 0 H THR A 15 -10.322 -2.055 0.573 1.00 0.00 H new ATOM 0 HA THR A 15 -8.807 -2.577 2.994 1.00 0.00 H new ATOM 0 HB THR A 15 -9.852 -4.831 3.263 1.00 0.00 H new ATOM 0 HG1 THR A 15 -12.203 -3.841 2.029 1.00 0.00 H new ATOM 0 HG21 THR A 15 -11.784 -4.015 4.572 1.00 0.00 H new ATOM 0 HG22 THR A 15 -10.340 -3.005 4.825 1.00 0.00 H new ATOM 0 HG23 THR A 15 -11.652 -2.434 3.767 1.00 0.00 H new ATOM 242 N CYS A 16 -7.498 -4.338 1.662 1.00 0.00 N ATOM 243 CA CYS A 16 -6.586 -5.049 0.779 1.00 0.00 C ATOM 244 C CYS A 16 -6.631 -6.554 1.002 1.00 0.00 C ATOM 245 O CYS A 16 -6.629 -7.031 2.137 1.00 0.00 O ATOM 246 CB CYS A 16 -5.162 -4.545 1.005 1.00 0.00 C ATOM 247 SG CYS A 16 -4.984 -2.741 0.854 1.00 0.00 S ATOM 0 H CYS A 16 -7.218 -4.333 2.643 1.00 0.00 H new ATOM 0 HA CYS A 16 -6.900 -4.855 -0.247 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.833 -4.851 1.998 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.499 -5.027 0.287 1.00 0.00 H new ATOM 252 N SER A 17 -6.648 -7.294 -0.094 1.00 0.00 N ATOM 253 CA SER A 17 -6.664 -8.743 -0.042 1.00 0.00 C ATOM 254 C SER A 17 -5.415 -9.237 0.683 1.00 0.00 C ATOM 255 O SER A 17 -4.353 -8.622 0.574 1.00 0.00 O ATOM 256 CB SER A 17 -6.714 -9.304 -1.466 1.00 0.00 C ATOM 257 OG SER A 17 -7.725 -8.660 -2.231 1.00 0.00 O ATOM 0 H SER A 17 -6.651 -6.909 -1.038 1.00 0.00 H new ATOM 0 HA SER A 17 -7.545 -9.085 0.501 1.00 0.00 H new ATOM 0 HB2 SER A 17 -5.746 -9.169 -1.948 1.00 0.00 H new ATOM 0 HB3 SER A 17 -6.906 -10.376 -1.432 1.00 0.00 H new ATOM 0 HG SER A 17 -7.737 -9.033 -3.137 1.00 0.00 H new ATOM 263 N LYS A 18 -5.537 -10.331 1.424 1.00 0.00 N ATOM 264 CA LYS A 18 -4.402 -10.879 2.162 1.00 0.00 C ATOM 265 C LYS A 18 -3.145 -10.872 1.301 1.00 0.00 C ATOM 266 O LYS A 18 -2.055 -10.552 1.771 1.00 0.00 O ATOM 267 CB LYS A 18 -4.696 -12.306 2.626 1.00 0.00 C ATOM 268 CG LYS A 18 -5.856 -12.413 3.601 1.00 0.00 C ATOM 269 CD LYS A 18 -6.110 -13.856 4.008 1.00 0.00 C ATOM 270 CE LYS A 18 -4.893 -14.473 4.677 1.00 0.00 C ATOM 271 NZ LYS A 18 -4.450 -13.685 5.856 1.00 0.00 N ATOM 0 H LYS A 18 -6.405 -10.856 1.531 1.00 0.00 H new ATOM 0 HA LYS A 18 -4.238 -10.248 3.036 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.910 -12.924 1.754 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.802 -12.716 3.095 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -5.644 -11.816 4.488 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -6.755 -11.999 3.145 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -6.960 -13.898 4.689 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -6.377 -14.441 3.128 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -5.127 -15.491 4.988 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -4.077 -14.539 3.957 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -3.756 -14.236 6.401 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -4.013 -12.797 5.536 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -5.270 -13.470 6.458 1.00 0.00 H new ATOM 285 N THR A 19 -3.310 -11.228 0.037 1.00 0.00 N ATOM 286 CA THR A 19 -2.201 -11.269 -0.903 1.00 0.00 C ATOM 287 C THR A 19 -1.782 -9.857 -1.321 1.00 0.00 C ATOM 288 O THR A 19 -1.272 -9.652 -2.424 1.00 0.00 O ATOM 289 CB THR A 19 -2.580 -12.094 -2.157 1.00 0.00 C ATOM 290 OG1 THR A 19 -1.441 -12.265 -3.014 1.00 0.00 O ATOM 291 CG2 THR A 19 -3.704 -11.420 -2.935 1.00 0.00 C ATOM 0 H THR A 19 -4.209 -11.495 -0.364 1.00 0.00 H new ATOM 0 HA THR A 19 -1.360 -11.748 -0.402 1.00 0.00 H new ATOM 0 HB THR A 19 -2.923 -13.071 -1.817 1.00 0.00 H new ATOM 0 HG1 THR A 19 -0.994 -11.402 -3.140 1.00 0.00 H new ATOM 0 HG21 THR A 19 -3.951 -12.020 -3.811 1.00 0.00 H new ATOM 0 HG22 THR A 19 -4.584 -11.329 -2.298 1.00 0.00 H new ATOM 0 HG23 THR A 19 -3.382 -10.428 -3.253 1.00 0.00 H new ATOM 299 N GLN A 20 -1.995 -8.889 -0.437 1.00 0.00 N ATOM 300 CA GLN A 20 -1.643 -7.502 -0.712 1.00 0.00 C ATOM 301 C GLN A 20 -1.381 -6.755 0.594 1.00 0.00 C ATOM 302 O GLN A 20 -2.122 -6.899 1.568 1.00 0.00 O ATOM 303 CB GLN A 20 -2.762 -6.813 -1.505 1.00 0.00 C ATOM 304 CG GLN A 20 -3.066 -7.482 -2.840 1.00 0.00 C ATOM 305 CD GLN A 20 -4.171 -6.794 -3.625 1.00 0.00 C ATOM 306 OE1 GLN A 20 -4.764 -5.761 -3.050 1.00 0.00 O flip ATOM 307 NE2 GLN A 20 -4.495 -7.198 -4.742 1.00 0.00 N flip ATOM 0 H GLN A 20 -2.412 -9.041 0.481 1.00 0.00 H new ATOM 0 HA GLN A 20 -0.733 -7.486 -1.312 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -3.669 -6.799 -0.900 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -2.483 -5.775 -1.684 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -2.159 -7.499 -3.444 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -3.350 -8.519 -2.661 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -4.015 -7.998 -5.154 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -5.243 -6.733 -5.255 1.00 0.00 H new ATOM 316 N ILE A 21 -0.310 -5.973 0.612 1.00 0.00 N ATOM 317 CA ILE A 21 0.072 -5.212 1.795 1.00 0.00 C ATOM 318 C ILE A 21 -0.868 -4.029 2.026 1.00 0.00 C ATOM 319 O ILE A 21 -1.054 -3.200 1.137 1.00 0.00 O ATOM 320 CB ILE A 21 1.524 -4.694 1.674 1.00 0.00 C ATOM 321 CG1 ILE A 21 2.491 -5.874 1.512 1.00 0.00 C ATOM 322 CG2 ILE A 21 1.901 -3.844 2.886 1.00 0.00 C ATOM 323 CD1 ILE A 21 3.925 -5.461 1.250 1.00 0.00 C ATOM 0 H ILE A 21 0.314 -5.848 -0.185 1.00 0.00 H new ATOM 0 HA ILE A 21 0.001 -5.889 2.647 1.00 0.00 H new ATOM 0 HB ILE A 21 1.595 -4.061 0.789 1.00 0.00 H new ATOM 0 HG12 ILE A 21 2.458 -6.484 2.414 1.00 0.00 H new ATOM 0 HG13 ILE A 21 2.148 -6.502 0.690 1.00 0.00 H new ATOM 0 HG21 ILE A 21 2.927 -3.491 2.778 1.00 0.00 H new ATOM 0 HG22 ILE A 21 1.228 -2.989 2.954 1.00 0.00 H new ATOM 0 HG23 ILE A 21 1.817 -4.445 3.792 1.00 0.00 H new ATOM 0 HD11 ILE A 21 4.547 -6.350 1.147 1.00 0.00 H new ATOM 0 HD12 ILE A 21 3.973 -4.876 0.331 1.00 0.00 H new ATOM 0 HD13 ILE A 21 4.288 -4.859 2.083 1.00 0.00 H new ATOM 335 N TRP A 22 -1.432 -3.952 3.228 1.00 0.00 N ATOM 336 CA TRP A 22 -2.332 -2.860 3.604 1.00 0.00 C ATOM 337 C TRP A 22 -1.522 -1.608 3.910 1.00 0.00 C ATOM 338 O TRP A 22 -1.551 -1.088 5.028 1.00 0.00 O ATOM 339 CB TRP A 22 -3.162 -3.242 4.834 1.00 0.00 C ATOM 340 CG TRP A 22 -4.168 -4.321 4.583 1.00 0.00 C ATOM 341 CD1 TRP A 22 -3.941 -5.558 4.052 1.00 0.00 C ATOM 342 CD2 TRP A 22 -5.570 -4.252 4.858 1.00 0.00 C ATOM 343 NE1 TRP A 22 -5.120 -6.261 3.983 1.00 0.00 N ATOM 344 CE2 TRP A 22 -6.134 -5.478 4.471 1.00 0.00 C ATOM 345 CE3 TRP A 22 -6.401 -3.267 5.394 1.00 0.00 C ATOM 346 CZ2 TRP A 22 -7.493 -5.748 4.605 1.00 0.00 C ATOM 347 CZ3 TRP A 22 -7.749 -3.533 5.527 1.00 0.00 C ATOM 348 CH2 TRP A 22 -8.284 -4.765 5.135 1.00 0.00 C ATOM 0 H TRP A 22 -1.281 -4.639 3.967 1.00 0.00 H new ATOM 0 HA TRP A 22 -3.007 -2.667 2.770 1.00 0.00 H new ATOM 0 HB2 TRP A 22 -2.488 -3.566 5.627 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -3.680 -2.355 5.199 1.00 0.00 H new ATOM 0 HD1 TRP A 22 -2.978 -5.929 3.733 1.00 0.00 H new ATOM 0 HE1 TRP A 22 -5.224 -7.211 3.627 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -5.996 -2.313 5.699 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 -7.908 -6.698 4.302 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 -8.401 -2.778 5.940 1.00 0.00 H new ATOM 0 HH2 TRP A 22 -9.343 -4.944 5.253 1.00 0.00 H new ATOM 359 N ALA A 23 -0.777 -1.144 2.928 1.00 0.00 N ATOM 360 CA ALA A 23 0.066 0.022 3.103 1.00 0.00 C ATOM 361 C ALA A 23 -0.734 1.318 3.168 1.00 0.00 C ATOM 362 O ALA A 23 -1.512 1.629 2.272 1.00 0.00 O ATOM 363 CB ALA A 23 1.097 0.089 1.988 1.00 0.00 C ATOM 0 H ALA A 23 -0.738 -1.558 1.997 1.00 0.00 H new ATOM 0 HA ALA A 23 0.572 -0.084 4.062 1.00 0.00 H new ATOM 0 HB1 ALA A 23 1.726 0.968 2.127 1.00 0.00 H new ATOM 0 HB2 ALA A 23 1.716 -0.808 2.011 1.00 0.00 H new ATOM 0 HB3 ALA A 23 0.589 0.155 1.026 1.00 0.00 H new ATOM 369 N THR A 24 -0.504 2.097 4.215 1.00 0.00 N ATOM 370 CA THR A 24 -1.163 3.381 4.360 1.00 0.00 C ATOM 371 C THR A 24 -0.350 4.421 3.600 1.00 0.00 C ATOM 372 O THR A 24 0.872 4.464 3.735 1.00 0.00 O ATOM 373 CB THR A 24 -1.292 3.788 5.841 1.00 0.00 C ATOM 374 OG1 THR A 24 -2.106 2.831 6.541 1.00 0.00 O ATOM 375 CG2 THR A 24 -1.901 5.179 5.977 1.00 0.00 C ATOM 0 H THR A 24 0.134 1.860 4.975 1.00 0.00 H new ATOM 0 HA THR A 24 -2.173 3.312 3.956 1.00 0.00 H new ATOM 0 HB THR A 24 -0.293 3.807 6.277 1.00 0.00 H new ATOM 0 HG1 THR A 24 -2.183 3.093 7.482 1.00 0.00 H new ATOM 0 HG21 THR A 24 -1.980 5.440 7.032 1.00 0.00 H new ATOM 0 HG22 THR A 24 -1.266 5.905 5.470 1.00 0.00 H new ATOM 0 HG23 THR A 24 -2.893 5.187 5.526 1.00 0.00 H new ATOM 383 N SER A 25 -1.002 5.234 2.782 1.00 0.00 N ATOM 384 CA SER A 25 -0.285 6.226 1.999 1.00 0.00 C ATOM 385 C SER A 25 -0.906 7.615 2.107 1.00 0.00 C ATOM 386 O SER A 25 -2.126 7.776 2.018 1.00 0.00 O ATOM 387 CB SER A 25 -0.235 5.790 0.534 1.00 0.00 C ATOM 388 OG SER A 25 -1.536 5.572 0.012 1.00 0.00 O ATOM 0 H SER A 25 -2.013 5.227 2.645 1.00 0.00 H new ATOM 0 HA SER A 25 0.725 6.293 2.404 1.00 0.00 H new ATOM 0 HB2 SER A 25 0.272 6.553 -0.057 1.00 0.00 H new ATOM 0 HB3 SER A 25 0.352 4.876 0.445 1.00 0.00 H new ATOM 0 HG SER A 25 -1.879 6.406 -0.371 1.00 0.00 H new ATOM 394 N HIS A 26 -0.047 8.615 2.277 1.00 0.00 N ATOM 395 CA HIS A 26 -0.473 10.005 2.377 1.00 0.00 C ATOM 396 C HIS A 26 -0.848 10.545 1.000 1.00 0.00 C ATOM 397 O HIS A 26 -0.316 11.559 0.546 1.00 0.00 O ATOM 398 CB HIS A 26 0.634 10.862 3.005 1.00 0.00 C ATOM 399 CG HIS A 26 0.684 10.773 4.497 1.00 0.00 C ATOM 400 ND1 HIS A 26 0.984 9.612 5.174 1.00 0.00 N ATOM 401 CD2 HIS A 26 0.454 11.709 5.446 1.00 0.00 C ATOM 402 CE1 HIS A 26 0.935 9.838 6.474 1.00 0.00 C ATOM 403 NE2 HIS A 26 0.618 11.101 6.664 1.00 0.00 N ATOM 0 H HIS A 26 0.962 8.484 2.349 1.00 0.00 H new ATOM 0 HA HIS A 26 -1.352 10.052 3.020 1.00 0.00 H new ATOM 0 HB2 HIS A 26 1.597 10.553 2.598 1.00 0.00 H new ATOM 0 HB3 HIS A 26 0.485 11.902 2.716 1.00 0.00 H new ATOM 0 HD1 HIS A 26 1.209 8.717 4.739 1.00 0.00 H new ATOM 0 HD2 HIS A 26 0.190 12.742 5.276 1.00 0.00 H new ATOM 0 HE1 HIS A 26 1.123 9.110 7.249 1.00 0.00 H new ATOM 412 N GLY A 27 -1.762 9.853 0.339 1.00 0.00 N ATOM 413 CA GLY A 27 -2.185 10.266 -0.982 1.00 0.00 C ATOM 414 C GLY A 27 -3.567 9.761 -1.334 1.00 0.00 C ATOM 415 O GLY A 27 -4.319 10.437 -2.041 1.00 0.00 O ATOM 0 H GLY A 27 -2.219 9.013 0.693 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.174 11.354 -1.039 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -1.470 9.901 -1.719 1.00 0.00 H new ATOM 419 N CYS A 28 -3.909 8.575 -0.848 1.00 0.00 N ATOM 420 CA CYS A 28 -5.212 7.992 -1.126 1.00 0.00 C ATOM 421 C CYS A 28 -6.058 7.901 0.136 1.00 0.00 C ATOM 422 O CYS A 28 -5.542 7.658 1.227 1.00 0.00 O ATOM 423 CB CYS A 28 -5.069 6.606 -1.744 1.00 0.00 C ATOM 424 SG CYS A 28 -6.668 5.832 -2.147 1.00 0.00 S ATOM 0 H CYS A 28 -3.304 8.001 -0.261 1.00 0.00 H new ATOM 0 HA CYS A 28 -5.714 8.649 -1.837 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -4.469 6.680 -2.651 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -4.524 5.962 -1.054 1.00 0.00 H new ATOM 429 N LYS A 29 -7.355 8.109 -0.033 1.00 0.00 N ATOM 430 CA LYS A 29 -8.310 8.068 1.068 1.00 0.00 C ATOM 431 C LYS A 29 -8.214 6.776 1.876 1.00 0.00 C ATOM 432 O LYS A 29 -7.890 6.802 3.064 1.00 0.00 O ATOM 433 CB LYS A 29 -9.733 8.224 0.521 1.00 0.00 C ATOM 434 CG LYS A 29 -9.900 7.720 -0.910 1.00 0.00 C ATOM 435 CD LYS A 29 -11.365 7.542 -1.285 1.00 0.00 C ATOM 436 CE LYS A 29 -11.564 7.518 -2.796 1.00 0.00 C ATOM 437 NZ LYS A 29 -10.895 6.356 -3.437 1.00 0.00 N ATOM 0 H LYS A 29 -7.778 8.312 -0.939 1.00 0.00 H new ATOM 0 HA LYS A 29 -8.068 8.892 1.739 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -10.423 7.684 1.170 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -10.015 9.276 0.561 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -9.432 8.423 -1.599 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -9.379 6.769 -1.023 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -11.740 6.614 -0.854 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -11.952 8.353 -0.854 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -12.631 7.488 -3.019 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -11.174 8.441 -3.226 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -11.087 6.365 -4.459 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -9.869 6.415 -3.277 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -11.260 5.474 -3.024 1.00 0.00 H new ATOM 451 N MET A 30 -8.520 5.654 1.240 1.00 0.00 N ATOM 452 CA MET A 30 -8.494 4.365 1.922 1.00 0.00 C ATOM 453 C MET A 30 -7.069 3.838 2.067 1.00 0.00 C ATOM 454 O MET A 30 -6.121 4.617 2.189 1.00 0.00 O ATOM 455 CB MET A 30 -9.369 3.356 1.173 1.00 0.00 C ATOM 456 CG MET A 30 -10.788 3.844 0.929 1.00 0.00 C ATOM 457 SD MET A 30 -11.650 4.270 2.454 1.00 0.00 S ATOM 458 CE MET A 30 -13.205 4.871 1.797 1.00 0.00 C ATOM 0 H MET A 30 -8.788 5.608 0.257 1.00 0.00 H new ATOM 0 HA MET A 30 -8.895 4.505 2.926 1.00 0.00 H new ATOM 0 HB2 MET A 30 -8.903 3.125 0.215 1.00 0.00 H new ATOM 0 HB3 MET A 30 -9.406 2.427 1.742 1.00 0.00 H new ATOM 0 HG2 MET A 30 -10.760 4.717 0.276 1.00 0.00 H new ATOM 0 HG3 MET A 30 -11.348 3.071 0.404 1.00 0.00 H new ATOM 0 HE1 MET A 30 -13.854 5.176 2.618 1.00 0.00 H new ATOM 0 HE2 MET A 30 -13.019 5.725 1.146 1.00 0.00 H new ATOM 0 HE3 MET A 30 -13.690 4.079 1.227 1.00 0.00 H new ATOM 468 N TYR A 31 -6.924 2.517 2.050 1.00 0.00 N ATOM 469 CA TYR A 31 -5.622 1.884 2.176 1.00 0.00 C ATOM 470 C TYR A 31 -4.981 1.705 0.812 1.00 0.00 C ATOM 471 O TYR A 31 -5.675 1.544 -0.194 1.00 0.00 O ATOM 472 CB TYR A 31 -5.734 0.500 2.827 1.00 0.00 C ATOM 473 CG TYR A 31 -6.346 0.476 4.209 1.00 0.00 C ATOM 474 CD1 TYR A 31 -7.690 0.765 4.408 1.00 0.00 C ATOM 475 CD2 TYR A 31 -5.578 0.131 5.314 1.00 0.00 C ATOM 476 CE1 TYR A 31 -8.251 0.707 5.668 1.00 0.00 C ATOM 477 CE2 TYR A 31 -6.130 0.078 6.577 1.00 0.00 C ATOM 478 CZ TYR A 31 -7.466 0.363 6.749 1.00 0.00 C ATOM 479 OH TYR A 31 -8.021 0.291 8.007 1.00 0.00 O ATOM 0 H TYR A 31 -7.700 1.863 1.949 1.00 0.00 H new ATOM 0 HA TYR A 31 -5.012 2.536 2.801 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -6.327 -0.141 2.175 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -4.737 0.063 2.883 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -8.306 1.039 3.564 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -4.531 -0.100 5.182 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -9.299 0.930 5.807 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -5.517 -0.186 7.427 1.00 0.00 H new ATOM 0 HH TYR A 31 -7.332 0.035 8.655 1.00 0.00 H new ATOM 489 N CYS A 32 -3.662 1.672 0.791 1.00 0.00 N ATOM 490 CA CYS A 32 -2.927 1.440 -0.434 1.00 0.00 C ATOM 491 C CYS A 32 -2.494 -0.013 -0.435 1.00 0.00 C ATOM 492 O CYS A 32 -1.829 -0.472 0.495 1.00 0.00 O ATOM 493 CB CYS A 32 -1.709 2.360 -0.543 1.00 0.00 C ATOM 494 SG CYS A 32 -0.725 2.112 -2.058 1.00 0.00 S ATOM 0 H CYS A 32 -3.076 1.804 1.615 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.563 1.658 -1.292 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.045 3.396 -0.506 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.068 2.201 0.324 1.00 0.00 H new ATOM 499 N CYS A 33 -2.905 -0.746 -1.449 1.00 0.00 N ATOM 500 CA CYS A 33 -2.585 -2.152 -1.524 1.00 0.00 C ATOM 501 C CYS A 33 -1.456 -2.392 -2.506 1.00 0.00 C ATOM 502 O CYS A 33 -1.473 -1.891 -3.632 1.00 0.00 O ATOM 503 CB CYS A 33 -3.823 -2.943 -1.934 1.00 0.00 C ATOM 504 SG CYS A 33 -5.355 -2.403 -1.108 1.00 0.00 S ATOM 0 H CYS A 33 -3.459 -0.391 -2.229 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.257 -2.489 -0.541 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.955 -2.858 -3.013 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.657 -3.998 -1.715 1.00 0.00 H new ATOM 509 N LEU A 34 -0.473 -3.156 -2.064 1.00 0.00 N ATOM 510 CA LEU A 34 0.688 -3.471 -2.873 1.00 0.00 C ATOM 511 C LEU A 34 0.870 -4.980 -2.968 1.00 0.00 C ATOM 512 O LEU A 34 0.637 -5.697 -1.993 1.00 0.00 O ATOM 513 CB LEU A 34 1.932 -2.823 -2.260 1.00 0.00 C ATOM 514 CG LEU A 34 1.911 -1.294 -2.232 1.00 0.00 C ATOM 515 CD1 LEU A 34 2.790 -0.757 -1.113 1.00 0.00 C ATOM 516 CD2 LEU A 34 2.369 -0.748 -3.570 1.00 0.00 C ATOM 0 H LEU A 34 -0.458 -3.575 -1.134 1.00 0.00 H new ATOM 0 HA LEU A 34 0.541 -3.078 -3.879 1.00 0.00 H new ATOM 0 HB2 LEU A 34 2.050 -3.189 -1.240 1.00 0.00 H new ATOM 0 HB3 LEU A 34 2.808 -3.150 -2.820 1.00 0.00 H new ATOM 0 HG LEU A 34 0.889 -0.966 -2.043 1.00 0.00 H new ATOM 0 HD11 LEU A 34 2.757 0.333 -1.115 1.00 0.00 H new ATOM 0 HD12 LEU A 34 2.427 -1.129 -0.155 1.00 0.00 H new ATOM 0 HD13 LEU A 34 3.817 -1.089 -1.266 1.00 0.00 H new ATOM 0 HD21 LEU A 34 2.352 0.342 -3.544 1.00 0.00 H new ATOM 0 HD22 LEU A 34 3.384 -1.090 -3.775 1.00 0.00 H new ATOM 0 HD23 LEU A 34 1.701 -1.102 -4.355 1.00 0.00 H new ATOM 528 N PRO A 35 1.283 -5.481 -4.140 1.00 0.00 N ATOM 529 CA PRO A 35 1.497 -6.913 -4.348 1.00 0.00 C ATOM 530 C PRO A 35 2.497 -7.471 -3.344 1.00 0.00 C ATOM 531 O PRO A 35 3.460 -6.798 -2.981 1.00 0.00 O ATOM 532 CB PRO A 35 2.061 -7.001 -5.770 1.00 0.00 C ATOM 533 CG PRO A 35 1.653 -5.731 -6.434 1.00 0.00 C ATOM 534 CD PRO A 35 1.580 -4.694 -5.350 1.00 0.00 C ATOM 0 HA PRO A 35 0.582 -7.491 -4.216 1.00 0.00 H new ATOM 0 HB2 PRO A 35 3.146 -7.107 -5.757 1.00 0.00 H new ATOM 0 HB3 PRO A 35 1.662 -7.867 -6.298 1.00 0.00 H new ATOM 0 HG2 PRO A 35 2.374 -5.443 -7.200 1.00 0.00 H new ATOM 0 HG3 PRO A 35 0.689 -5.844 -6.930 1.00 0.00 H new ATOM 0 HD2 PRO A 35 2.518 -4.148 -5.253 1.00 0.00 H new ATOM 0 HD3 PRO A 35 0.802 -3.958 -5.551 1.00 0.00 H new ATOM 542 N ALA A 36 2.264 -8.694 -2.893 1.00 0.00 N ATOM 543 CA ALA A 36 3.146 -9.330 -1.924 1.00 0.00 C ATOM 544 C ALA A 36 4.607 -9.222 -2.354 1.00 0.00 C ATOM 545 O ALA A 36 5.505 -9.112 -1.518 1.00 0.00 O ATOM 546 CB ALA A 36 2.758 -10.788 -1.734 1.00 0.00 C ATOM 0 H ALA A 36 1.471 -9.267 -3.182 1.00 0.00 H new ATOM 0 HA ALA A 36 3.035 -8.808 -0.974 1.00 0.00 H new ATOM 0 HB1 ALA A 36 3.426 -11.250 -1.007 1.00 0.00 H new ATOM 0 HB2 ALA A 36 1.731 -10.847 -1.373 1.00 0.00 H new ATOM 0 HB3 ALA A 36 2.838 -11.313 -2.686 1.00 0.00 H new ATOM 552 N SER A 37 4.834 -9.268 -3.660 1.00 0.00 N ATOM 553 CA SER A 37 6.181 -9.186 -4.216 1.00 0.00 C ATOM 554 C SER A 37 6.819 -7.826 -3.928 1.00 0.00 C ATOM 555 O SER A 37 8.047 -7.708 -3.831 1.00 0.00 O ATOM 556 CB SER A 37 6.134 -9.438 -5.724 1.00 0.00 C ATOM 557 OG SER A 37 5.443 -10.645 -6.011 1.00 0.00 O ATOM 0 H SER A 37 4.098 -9.362 -4.360 1.00 0.00 H new ATOM 0 HA SER A 37 6.795 -9.950 -3.739 1.00 0.00 H new ATOM 0 HB2 SER A 37 5.640 -8.603 -6.222 1.00 0.00 H new ATOM 0 HB3 SER A 37 7.148 -9.491 -6.120 1.00 0.00 H new ATOM 0 HG SER A 37 5.422 -10.787 -6.980 1.00 0.00 H new ATOM 563 N TRP A 38 5.982 -6.805 -3.800 1.00 0.00 N ATOM 564 CA TRP A 38 6.453 -5.453 -3.530 1.00 0.00 C ATOM 565 C TRP A 38 7.354 -5.440 -2.300 1.00 0.00 C ATOM 566 O TRP A 38 6.987 -5.958 -1.244 1.00 0.00 O ATOM 567 CB TRP A 38 5.269 -4.510 -3.310 1.00 0.00 C ATOM 568 CG TRP A 38 5.669 -3.074 -3.151 1.00 0.00 C ATOM 569 CD1 TRP A 38 6.109 -2.232 -4.131 1.00 0.00 C ATOM 570 CD2 TRP A 38 5.678 -2.316 -1.936 1.00 0.00 C ATOM 571 NE1 TRP A 38 6.386 -0.995 -3.599 1.00 0.00 N ATOM 572 CE2 TRP A 38 6.127 -1.022 -2.255 1.00 0.00 C ATOM 573 CE3 TRP A 38 5.346 -2.605 -0.610 1.00 0.00 C ATOM 574 CZ2 TRP A 38 6.252 -0.019 -1.298 1.00 0.00 C ATOM 575 CZ3 TRP A 38 5.469 -1.608 0.340 1.00 0.00 C ATOM 576 CH2 TRP A 38 5.918 -0.329 -0.010 1.00 0.00 C ATOM 0 H TRP A 38 4.969 -6.888 -3.879 1.00 0.00 H new ATOM 0 HA TRP A 38 7.024 -5.111 -4.393 1.00 0.00 H new ATOM 0 HB2 TRP A 38 4.584 -4.597 -4.154 1.00 0.00 H new ATOM 0 HB3 TRP A 38 4.722 -4.827 -2.422 1.00 0.00 H new ATOM 0 HD1 TRP A 38 6.223 -2.498 -5.171 1.00 0.00 H new ATOM 0 HE1 TRP A 38 6.729 -0.188 -4.121 1.00 0.00 H new ATOM 0 HE3 TRP A 38 5.000 -3.589 -0.332 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 6.600 0.968 -1.564 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 5.215 -1.819 1.368 1.00 0.00 H new ATOM 0 HH2 TRP A 38 6.002 0.429 0.755 1.00 0.00 H new ATOM 587 N LYS A 39 8.526 -4.845 -2.436 1.00 0.00 N ATOM 588 CA LYS A 39 9.467 -4.762 -1.330 1.00 0.00 C ATOM 589 C LYS A 39 9.164 -3.547 -0.471 1.00 0.00 C ATOM 590 O LYS A 39 9.200 -2.410 -0.947 1.00 0.00 O ATOM 591 CB LYS A 39 10.904 -4.704 -1.851 1.00 0.00 C ATOM 592 CG LYS A 39 11.313 -5.941 -2.636 1.00 0.00 C ATOM 593 CD LYS A 39 11.306 -7.189 -1.764 1.00 0.00 C ATOM 594 CE LYS A 39 11.661 -8.434 -2.563 1.00 0.00 C ATOM 595 NZ LYS A 39 10.643 -8.740 -3.602 1.00 0.00 N ATOM 0 H LYS A 39 8.850 -4.412 -3.301 1.00 0.00 H new ATOM 0 HA LYS A 39 9.361 -5.657 -0.717 1.00 0.00 H new ATOM 0 HB2 LYS A 39 11.017 -3.826 -2.487 1.00 0.00 H new ATOM 0 HB3 LYS A 39 11.583 -4.577 -1.008 1.00 0.00 H new ATOM 0 HG2 LYS A 39 10.633 -6.080 -3.476 1.00 0.00 H new ATOM 0 HG3 LYS A 39 12.309 -5.794 -3.053 1.00 0.00 H new ATOM 0 HD2 LYS A 39 12.016 -7.066 -0.947 1.00 0.00 H new ATOM 0 HD3 LYS A 39 10.321 -7.314 -1.314 1.00 0.00 H new ATOM 0 HE2 LYS A 39 12.632 -8.295 -3.038 1.00 0.00 H new ATOM 0 HE3 LYS A 39 11.755 -9.284 -1.887 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 10.425 -9.757 -3.586 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 9.777 -8.197 -3.410 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 11.014 -8.480 -4.538 1.00 0.00 H new ATOM 609 N TRP A 40 8.858 -3.796 0.792 1.00 0.00 N ATOM 610 CA TRP A 40 8.544 -2.729 1.723 1.00 0.00 C ATOM 611 C TRP A 40 9.827 -2.178 2.347 1.00 0.00 C ATOM 612 O TRP A 40 10.738 -1.762 1.629 1.00 0.00 O ATOM 613 CB TRP A 40 7.570 -3.230 2.791 1.00 0.00 C ATOM 614 CG TRP A 40 7.170 -2.189 3.795 1.00 0.00 C ATOM 615 CD1 TRP A 40 6.720 -2.421 5.061 1.00 0.00 C ATOM 616 CD2 TRP A 40 7.194 -0.759 3.635 1.00 0.00 C ATOM 617 NE1 TRP A 40 6.451 -1.237 5.694 1.00 0.00 N ATOM 618 CE2 TRP A 40 6.733 -0.203 4.845 1.00 0.00 C ATOM 619 CE3 TRP A 40 7.554 0.110 2.594 1.00 0.00 C ATOM 620 CZ2 TRP A 40 6.620 1.168 5.042 1.00 0.00 C ATOM 621 CZ3 TRP A 40 7.443 1.473 2.797 1.00 0.00 C ATOM 622 CH2 TRP A 40 6.980 1.989 4.012 1.00 0.00 C ATOM 0 H TRP A 40 8.821 -4.732 1.195 1.00 0.00 H new ATOM 0 HA TRP A 40 8.059 -1.915 1.185 1.00 0.00 H new ATOM 0 HB2 TRP A 40 6.674 -3.609 2.300 1.00 0.00 H new ATOM 0 HB3 TRP A 40 8.025 -4.070 3.316 1.00 0.00 H new ATOM 0 HD1 TRP A 40 6.594 -3.399 5.502 1.00 0.00 H new ATOM 0 HE1 TRP A 40 6.097 -1.142 6.646 1.00 0.00 H new ATOM 0 HE3 TRP A 40 7.911 -0.279 1.652 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 6.260 1.570 5.977 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 7.719 2.152 2.003 1.00 0.00 H new ATOM 0 HH2 TRP A 40 6.906 3.059 4.138 1.00 0.00 H new ATOM 633 N LYS A 41 9.902 -2.181 3.671 1.00 0.00 N ATOM 634 CA LYS A 41 11.074 -1.688 4.376 1.00 0.00 C ATOM 635 C LYS A 41 11.534 -2.722 5.395 1.00 0.00 C ATOM 636 O LYS A 41 12.617 -2.543 5.987 1.00 0.00 O ATOM 637 CB LYS A 41 10.743 -0.373 5.082 1.00 0.00 C ATOM 638 CG LYS A 41 9.717 -0.532 6.191 1.00 0.00 C ATOM 639 CD LYS A 41 9.294 0.806 6.769 1.00 0.00 C ATOM 640 CE LYS A 41 10.416 1.459 7.561 1.00 0.00 C ATOM 641 NZ LYS A 41 10.869 0.609 8.693 1.00 0.00 N ATOM 642 OXT LYS A 41 10.800 -3.713 5.599 1.00 0.00 O ATOM 0 H LYS A 41 9.159 -2.522 4.281 1.00 0.00 H new ATOM 0 HA LYS A 41 11.875 -1.512 3.658 1.00 0.00 H new ATOM 0 HB2 LYS A 41 11.658 0.048 5.499 1.00 0.00 H new ATOM 0 HB3 LYS A 41 10.369 0.341 4.349 1.00 0.00 H new ATOM 0 HG2 LYS A 41 8.841 -1.053 5.803 1.00 0.00 H new ATOM 0 HG3 LYS A 41 10.133 -1.154 6.983 1.00 0.00 H new ATOM 0 HD2 LYS A 41 8.985 1.470 5.961 1.00 0.00 H new ATOM 0 HD3 LYS A 41 8.427 0.665 7.415 1.00 0.00 H new ATOM 0 HE2 LYS A 41 11.258 1.659 6.899 1.00 0.00 H new ATOM 0 HE3 LYS A 41 10.076 2.421 7.944 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 11.398 1.191 9.374 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 10.042 0.189 9.164 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 11.484 -0.148 8.334 1.00 0.00 H new