USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 226 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 4 HIS : no HD1:sc= -4.88 K(o=-4.9,f=-6.2!) USER MOD Set 1.2: A 5 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 2 GLN : amide:sc= -0.562 X(o=0.22,f=0.65) USER MOD Set 2.2: A 13 TYR OH : rot 158:sc= 0.784 USER MOD Single : A 7 GLN : amide:sc= -0.838 X(o=-0.84,f=-0.85) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 48:sc= 0.468 USER MOD Single : A 21 SER OG : rot -43:sc= 0.0238 USER MOD Single : A 23 THR OG1 : rot -172:sc= -2.35 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -1.24 K(o=-1.2,f=-1.8) USER MOD Single : A 29 ASN : amide:sc= 0 K(o=0,f=-0.53) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 150:sc= -0.156 USER MOD Single : A 33 SER OG : rot 83:sc= 0.119 USER MOD Single : A 34 GLN : amide:sc= 0.516 K(o=0.52,f=-0.0054) USER MOD ----------------------------------------------------------------- ATOM 15 N GLN A 2 -6.636 3.897 0.186 1.00 0.00 N ATOM 16 CA GLN A 2 -6.689 3.988 -1.269 1.00 0.00 C ATOM 17 C GLN A 2 -7.491 2.879 -1.959 1.00 0.00 C ATOM 18 O GLN A 2 -8.714 2.874 -2.047 1.00 0.00 O ATOM 19 CB GLN A 2 -5.239 3.968 -1.795 1.00 0.00 C ATOM 20 CG GLN A 2 -4.326 2.914 -1.127 1.00 0.00 C ATOM 21 CD GLN A 2 -2.869 3.312 -1.239 1.00 0.00 C ATOM 22 OE1 GLN A 2 -2.156 3.050 -0.269 1.00 0.00 O ATOM 23 NE2 GLN A 2 -2.468 3.955 -2.344 1.00 0.00 N ATOM 0 HA GLN A 2 -7.214 4.913 -1.508 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -5.259 3.784 -2.869 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -4.800 4.955 -1.649 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -4.598 2.805 -0.077 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -4.479 1.943 -1.598 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -3.129 4.130 -3.101 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -1.501 4.270 -2.428 1.00 0.00 H new ATOM 32 N SER A 3 -6.826 1.844 -2.468 1.00 0.00 N ATOM 33 CA SER A 3 -7.490 0.866 -3.299 1.00 0.00 C ATOM 34 C SER A 3 -6.902 -0.483 -3.025 1.00 0.00 C ATOM 35 O SER A 3 -6.064 -0.677 -2.146 1.00 0.00 O ATOM 36 CB SER A 3 -7.368 1.135 -4.824 1.00 0.00 C ATOM 0 H SER A 3 -5.833 1.669 -2.315 1.00 0.00 H new ATOM 0 HA SER A 3 -8.548 0.924 -3.045 1.00 0.00 H new ATOM 41 N HIS A 4 -7.350 -1.486 -3.788 1.00 0.00 N ATOM 42 CA HIS A 4 -6.772 -2.805 -3.736 1.00 0.00 C ATOM 43 C HIS A 4 -5.582 -2.806 -4.666 1.00 0.00 C ATOM 44 O HIS A 4 -5.672 -2.313 -5.784 1.00 0.00 O ATOM 45 CB HIS A 4 -7.797 -3.860 -4.210 1.00 0.00 C ATOM 46 CG HIS A 4 -7.450 -5.276 -3.841 1.00 0.00 C ATOM 47 ND1 HIS A 4 -8.406 -6.256 -3.815 1.00 0.00 N ATOM 48 CD2 HIS A 4 -6.327 -5.806 -3.296 1.00 0.00 C ATOM 49 CE1 HIS A 4 -7.892 -7.337 -3.248 1.00 0.00 C ATOM 50 NE2 HIS A 4 -6.646 -7.076 -2.912 1.00 0.00 N ATOM 0 H HIS A 4 -8.120 -1.393 -4.451 1.00 0.00 H new ATOM 0 HA HIS A 4 -6.478 -3.052 -2.716 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -8.772 -3.616 -3.788 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -7.893 -3.793 -5.294 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -5.369 -5.319 -3.187 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -8.407 -8.273 -3.089 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -6.016 -7.723 -2.438 1.00 0.00 H new ATOM 59 N TYR A 5 -4.446 -3.306 -4.173 1.00 0.00 N ATOM 60 CA TYR A 5 -3.188 -3.528 -4.858 1.00 0.00 C ATOM 61 C TYR A 5 -2.397 -2.252 -5.024 1.00 0.00 C ATOM 62 O TYR A 5 -1.360 -2.228 -5.679 1.00 0.00 O ATOM 63 CB TYR A 5 -3.320 -4.312 -6.185 1.00 0.00 C ATOM 64 CG TYR A 5 -4.082 -5.588 -5.960 1.00 0.00 C ATOM 65 CD1 TYR A 5 -3.506 -6.676 -5.280 1.00 0.00 C ATOM 66 CD2 TYR A 5 -5.392 -5.709 -6.452 1.00 0.00 C ATOM 67 CE1 TYR A 5 -4.232 -7.862 -5.088 1.00 0.00 C ATOM 68 CE2 TYR A 5 -6.116 -6.892 -6.266 1.00 0.00 C ATOM 69 CZ TYR A 5 -5.539 -7.965 -5.582 1.00 0.00 C ATOM 70 OH TYR A 5 -6.336 -9.086 -5.279 1.00 0.00 O ATOM 0 H TYR A 5 -4.388 -3.589 -3.195 1.00 0.00 H new ATOM 0 HA TYR A 5 -2.616 -4.182 -4.199 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -3.832 -3.700 -6.928 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.331 -4.536 -6.584 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -2.497 -6.598 -4.903 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -5.845 -4.882 -6.979 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -3.785 -8.692 -4.561 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -7.121 -6.976 -6.651 1.00 0.00 H new ATOM 0 HH TYR A 5 -7.213 -8.988 -5.704 1.00 0.00 H new ATOM 80 N GLY A 6 -2.845 -1.162 -4.365 1.00 0.00 N ATOM 81 CA GLY A 6 -2.099 0.084 -4.283 1.00 0.00 C ATOM 82 C GLY A 6 -0.853 -0.048 -3.469 1.00 0.00 C ATOM 83 O GLY A 6 -0.608 -1.061 -2.825 1.00 0.00 O ATOM 0 H GLY A 6 -3.740 -1.135 -3.877 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -1.839 0.415 -5.288 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -2.734 0.856 -3.848 1.00 0.00 H new ATOM 87 N GLN A 7 -0.037 1.000 -3.447 1.00 0.00 N ATOM 88 CA GLN A 7 1.127 1.032 -2.601 1.00 0.00 C ATOM 89 C GLN A 7 0.755 1.722 -1.320 1.00 0.00 C ATOM 90 O GLN A 7 0.196 2.796 -1.405 1.00 0.00 O ATOM 91 CB GLN A 7 2.222 1.866 -3.284 1.00 0.00 C ATOM 92 CG GLN A 7 3.489 2.026 -2.420 1.00 0.00 C ATOM 93 CD GLN A 7 4.574 2.715 -3.232 1.00 0.00 C ATOM 94 OE1 GLN A 7 4.346 3.241 -4.317 1.00 0.00 O ATOM 95 NE2 GLN A 7 5.815 2.683 -2.712 1.00 0.00 N ATOM 0 H GLN A 7 -0.170 1.838 -4.013 1.00 0.00 H new ATOM 0 HA GLN A 7 1.483 0.018 -2.416 1.00 0.00 H new ATOM 0 HB2 GLN A 7 2.492 1.396 -4.230 1.00 0.00 H new ATOM 0 HB3 GLN A 7 1.824 2.853 -3.521 1.00 0.00 H new ATOM 0 HG2 GLN A 7 3.262 2.610 -1.528 1.00 0.00 H new ATOM 0 HG3 GLN A 7 3.837 1.050 -2.082 1.00 0.00 H new ATOM 0 HE21 GLN A 7 5.978 2.240 -1.808 1.00 0.00 H new ATOM 0 HE22 GLN A 7 6.593 3.102 -3.222 1.00 0.00 H new ATOM 104 N CYS A 8 1.044 1.166 -0.131 1.00 0.00 N ATOM 105 CA CYS A 8 0.740 1.851 1.124 1.00 0.00 C ATOM 106 C CYS A 8 1.996 2.350 1.811 1.00 0.00 C ATOM 107 O CYS A 8 1.941 3.201 2.689 1.00 0.00 O ATOM 108 CB CYS A 8 -0.108 0.918 2.066 1.00 0.00 C ATOM 109 SG CYS A 8 0.315 0.826 3.854 1.00 0.00 S ATOM 0 H CYS A 8 1.484 0.252 -0.019 1.00 0.00 H new ATOM 0 HA CYS A 8 0.141 2.732 0.892 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.148 1.234 1.991 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.052 -0.093 1.663 1.00 0.00 H new ATOM 114 N GLY A 9 3.187 1.861 1.445 1.00 0.00 N ATOM 115 CA GLY A 9 4.337 2.158 2.293 1.00 0.00 C ATOM 116 C GLY A 9 5.624 1.839 1.633 1.00 0.00 C ATOM 117 O GLY A 9 6.186 0.769 1.804 1.00 0.00 O ATOM 0 H GLY A 9 3.372 1.292 0.619 1.00 0.00 H new ATOM 0 HA2 GLY A 9 4.322 3.214 2.563 1.00 0.00 H new ATOM 0 HA3 GLY A 9 4.257 1.591 3.220 1.00 0.00 H new ATOM 121 N GLY A 10 6.175 2.766 0.858 1.00 0.00 N ATOM 122 CA GLY A 10 7.512 2.590 0.334 1.00 0.00 C ATOM 123 C GLY A 10 8.159 3.912 0.428 1.00 0.00 C ATOM 124 O GLY A 10 7.485 4.916 0.586 1.00 0.00 O ATOM 0 H GLY A 10 5.718 3.636 0.584 1.00 0.00 H new ATOM 0 HA2 GLY A 10 8.062 1.844 0.908 1.00 0.00 H new ATOM 0 HA3 GLY A 10 7.484 2.241 -0.698 1.00 0.00 H new ATOM 128 N ILE A 11 9.482 3.967 0.279 1.00 0.00 N ATOM 129 CA ILE A 11 10.222 5.220 0.208 1.00 0.00 C ATOM 130 C ILE A 11 9.740 6.133 -0.916 1.00 0.00 C ATOM 131 O ILE A 11 9.622 7.344 -0.767 1.00 0.00 O ATOM 132 CB ILE A 11 11.708 4.903 0.095 1.00 0.00 C ATOM 133 CG1 ILE A 11 12.253 4.478 1.483 1.00 0.00 C ATOM 134 CG2 ILE A 11 12.513 6.069 -0.526 1.00 0.00 C ATOM 135 CD1 ILE A 11 12.688 5.661 2.356 1.00 0.00 C ATOM 0 H ILE A 11 10.071 3.138 0.204 1.00 0.00 H new ATOM 0 HA ILE A 11 10.040 5.784 1.123 1.00 0.00 H new ATOM 0 HB ILE A 11 11.834 4.068 -0.594 1.00 0.00 H new ATOM 0 HG12 ILE A 11 11.484 3.912 2.009 1.00 0.00 H new ATOM 0 HG13 ILE A 11 13.102 3.809 1.342 1.00 0.00 H new ATOM 0 HG21 ILE A 11 13.566 5.793 -0.585 1.00 0.00 H new ATOM 0 HG22 ILE A 11 12.136 6.279 -1.527 1.00 0.00 H new ATOM 0 HG23 ILE A 11 12.405 6.958 0.096 1.00 0.00 H new ATOM 0 HD11 ILE A 11 13.058 5.291 3.312 1.00 0.00 H new ATOM 0 HD12 ILE A 11 13.479 6.215 1.850 1.00 0.00 H new ATOM 0 HD13 ILE A 11 11.836 6.319 2.527 1.00 0.00 H new ATOM 147 N GLY A 12 9.384 5.543 -2.074 1.00 0.00 N ATOM 148 CA GLY A 12 8.758 6.267 -3.174 1.00 0.00 C ATOM 149 C GLY A 12 7.262 6.313 -3.048 1.00 0.00 C ATOM 150 O GLY A 12 6.553 5.953 -3.980 1.00 0.00 O ATOM 0 H GLY A 12 9.527 4.551 -2.263 1.00 0.00 H new ATOM 0 HA2 GLY A 12 9.149 7.284 -3.206 1.00 0.00 H new ATOM 0 HA3 GLY A 12 9.026 5.792 -4.118 1.00 0.00 H new ATOM 154 N TYR A 13 6.738 6.722 -1.883 1.00 0.00 N ATOM 155 CA TYR A 13 5.316 6.773 -1.646 1.00 0.00 C ATOM 156 C TYR A 13 4.925 8.080 -0.975 1.00 0.00 C ATOM 157 O TYR A 13 5.451 8.439 0.072 1.00 0.00 O ATOM 158 CB TYR A 13 4.881 5.592 -0.744 1.00 0.00 C ATOM 159 CG TYR A 13 3.400 5.493 -0.728 1.00 0.00 C ATOM 160 CD1 TYR A 13 2.714 5.334 -1.941 1.00 0.00 C ATOM 161 CD2 TYR A 13 2.683 5.633 0.468 1.00 0.00 C ATOM 162 CE1 TYR A 13 1.323 5.385 -1.970 1.00 0.00 C ATOM 163 CE2 TYR A 13 1.289 5.637 0.442 1.00 0.00 C ATOM 164 CZ TYR A 13 0.620 5.544 -0.777 1.00 0.00 C ATOM 165 OH TYR A 13 -0.768 5.544 -0.812 1.00 0.00 O ATOM 0 H TYR A 13 7.301 7.024 -1.088 1.00 0.00 H new ATOM 0 HA TYR A 13 4.814 6.704 -2.611 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.313 4.662 -1.113 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.256 5.738 0.269 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.266 5.172 -2.855 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.208 5.737 1.406 1.00 0.00 H new ATOM 0 HE1 TYR A 13 0.794 5.302 -2.908 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.730 5.712 1.363 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.118 5.311 0.073 1.00 0.00 H new ATOM 175 N SER A 14 3.955 8.796 -1.568 1.00 0.00 N ATOM 176 CA SER A 14 3.519 10.099 -1.076 1.00 0.00 C ATOM 177 C SER A 14 2.007 10.187 -1.003 1.00 0.00 C ATOM 178 O SER A 14 1.423 11.262 -1.111 1.00 0.00 O ATOM 179 CB SER A 14 4.063 11.252 -1.963 1.00 0.00 C ATOM 180 OG SER A 14 5.482 11.339 -1.828 1.00 0.00 O ATOM 0 H SER A 14 3.456 8.482 -2.400 1.00 0.00 H new ATOM 0 HA SER A 14 3.926 10.207 -0.071 1.00 0.00 H new ATOM 0 HB2 SER A 14 3.798 11.077 -3.006 1.00 0.00 H new ATOM 0 HB3 SER A 14 3.602 12.196 -1.671 1.00 0.00 H new ATOM 0 HG SER A 14 5.820 12.067 -2.391 1.00 0.00 H new ATOM 186 N GLY A 15 1.319 9.037 -0.846 1.00 0.00 N ATOM 187 CA GLY A 15 -0.140 8.964 -0.775 1.00 0.00 C ATOM 188 C GLY A 15 -0.655 8.433 0.550 1.00 0.00 C ATOM 189 O GLY A 15 0.092 8.323 1.520 1.00 0.00 O ATOM 0 H GLY A 15 1.774 8.128 -0.765 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -0.554 9.958 -0.945 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.504 8.325 -1.580 1.00 0.00 H new ATOM 193 N PRO A 16 -1.937 8.090 0.659 1.00 0.00 N ATOM 194 CA PRO A 16 -2.515 7.451 1.846 1.00 0.00 C ATOM 195 C PRO A 16 -1.894 6.129 2.281 1.00 0.00 C ATOM 196 O PRO A 16 -2.106 5.115 1.629 1.00 0.00 O ATOM 197 CB PRO A 16 -4.001 7.245 1.474 1.00 0.00 C ATOM 198 CG PRO A 16 -4.048 7.390 -0.052 1.00 0.00 C ATOM 199 CD PRO A 16 -2.951 8.400 -0.349 1.00 0.00 C ATOM 0 HA PRO A 16 -2.334 8.090 2.710 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -4.355 6.263 1.789 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -4.637 7.984 1.961 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -3.863 6.439 -0.551 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -5.021 7.744 -0.391 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -2.562 8.287 -1.361 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -3.311 9.425 -0.258 1.00 0.00 H new ATOM 207 N THR A 17 -1.235 6.068 3.452 1.00 0.00 N ATOM 208 CA THR A 17 -0.468 4.906 3.918 1.00 0.00 C ATOM 209 C THR A 17 -1.360 3.850 4.557 1.00 0.00 C ATOM 210 O THR A 17 -1.030 3.199 5.542 1.00 0.00 O ATOM 211 CB THR A 17 0.705 5.328 4.836 1.00 0.00 C ATOM 212 OG1 THR A 17 0.427 5.402 6.232 1.00 0.00 O ATOM 213 CG2 THR A 17 1.150 6.752 4.493 1.00 0.00 C ATOM 0 H THR A 17 -1.223 6.845 4.113 1.00 0.00 H new ATOM 0 HA THR A 17 -0.025 4.438 3.039 1.00 0.00 H new ATOM 0 HB THR A 17 1.438 4.542 4.656 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.039 4.588 6.516 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.976 7.042 5.143 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.476 6.791 3.454 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.316 7.439 4.638 1.00 0.00 H new ATOM 221 N VAL A 18 -2.576 3.677 4.029 1.00 0.00 N ATOM 222 CA VAL A 18 -3.552 2.781 4.601 1.00 0.00 C ATOM 223 C VAL A 18 -4.236 2.144 3.421 1.00 0.00 C ATOM 224 O VAL A 18 -4.596 2.783 2.431 1.00 0.00 O ATOM 225 CB VAL A 18 -4.596 3.458 5.499 1.00 0.00 C ATOM 226 CG1 VAL A 18 -5.302 2.398 6.374 1.00 0.00 C ATOM 227 CG2 VAL A 18 -3.942 4.504 6.416 1.00 0.00 C ATOM 0 H VAL A 18 -2.899 4.161 3.191 1.00 0.00 H new ATOM 0 HA VAL A 18 -3.045 2.075 5.259 1.00 0.00 H new ATOM 0 HB VAL A 18 -5.320 3.956 4.854 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -6.042 2.885 7.009 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -5.797 1.669 5.733 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -4.565 1.892 6.998 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -4.705 4.968 7.041 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.199 4.019 7.050 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -3.457 5.268 5.808 1.00 0.00 H new ATOM 237 N CYS A 19 -4.466 0.846 3.486 1.00 0.00 N ATOM 238 CA CYS A 19 -5.060 0.099 2.412 1.00 0.00 C ATOM 239 C CYS A 19 -6.558 0.155 2.501 1.00 0.00 C ATOM 240 O CYS A 19 -7.077 0.316 3.592 1.00 0.00 O ATOM 241 CB CYS A 19 -4.472 -1.298 2.518 1.00 0.00 C ATOM 242 SG CYS A 19 -2.716 -1.163 2.143 1.00 0.00 S ATOM 0 H CYS A 19 -4.239 0.279 4.303 1.00 0.00 H new ATOM 0 HA CYS A 19 -4.838 0.507 1.426 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.622 -1.704 3.518 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -4.964 -1.977 1.821 1.00 0.00 H new ATOM 247 N ALA A 20 -7.267 0.127 1.342 1.00 0.00 N ATOM 248 CA ALA A 20 -8.719 0.092 1.161 1.00 0.00 C ATOM 249 C ALA A 20 -9.544 -0.502 2.294 1.00 0.00 C ATOM 250 O ALA A 20 -9.078 -1.316 3.068 1.00 0.00 O ATOM 251 CB ALA A 20 -9.126 -0.648 -0.134 1.00 0.00 C ATOM 0 H ALA A 20 -6.785 0.129 0.443 1.00 0.00 H new ATOM 0 HA ALA A 20 -8.954 1.156 1.123 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -10.212 -0.649 -0.226 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -8.689 -0.142 -0.995 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -8.764 -1.675 -0.095 1.00 0.00 H new ATOM 257 N SER A 21 -10.836 -0.161 2.427 1.00 0.00 N ATOM 258 CA SER A 21 -11.615 -0.619 3.586 1.00 0.00 C ATOM 259 C SER A 21 -11.940 -2.129 3.537 1.00 0.00 C ATOM 260 O SER A 21 -12.648 -2.692 4.360 1.00 0.00 O ATOM 261 CB SER A 21 -12.909 0.231 3.688 1.00 0.00 C ATOM 262 OG SER A 21 -13.472 0.179 4.996 1.00 0.00 O ATOM 0 H SER A 21 -11.352 0.416 1.763 1.00 0.00 H new ATOM 0 HA SER A 21 -11.006 -0.480 4.479 1.00 0.00 H new ATOM 0 HB2 SER A 21 -12.686 1.266 3.429 1.00 0.00 H new ATOM 0 HB3 SER A 21 -13.639 -0.129 2.963 1.00 0.00 H new ATOM 0 HG SER A 21 -13.444 -0.743 5.328 1.00 0.00 H new ATOM 268 N GLY A 22 -11.347 -2.823 2.543 1.00 0.00 N ATOM 269 CA GLY A 22 -11.289 -4.261 2.369 1.00 0.00 C ATOM 270 C GLY A 22 -9.887 -4.755 2.100 1.00 0.00 C ATOM 271 O GLY A 22 -9.726 -5.907 1.719 1.00 0.00 O ATOM 0 H GLY A 22 -10.862 -2.338 1.788 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -11.677 -4.748 3.264 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -11.938 -4.550 1.542 1.00 0.00 H new ATOM 275 N THR A 23 -8.846 -3.896 2.208 1.00 0.00 N ATOM 276 CA THR A 23 -7.457 -4.271 1.948 1.00 0.00 C ATOM 277 C THR A 23 -6.533 -3.906 3.116 1.00 0.00 C ATOM 278 O THR A 23 -6.795 -3.008 3.910 1.00 0.00 O ATOM 279 CB THR A 23 -6.841 -3.770 0.620 1.00 0.00 C ATOM 280 OG1 THR A 23 -6.733 -2.379 0.426 1.00 0.00 O ATOM 281 CG2 THR A 23 -7.622 -4.248 -0.601 1.00 0.00 C ATOM 0 H THR A 23 -8.959 -2.920 2.480 1.00 0.00 H new ATOM 0 HA THR A 23 -7.524 -5.354 1.840 1.00 0.00 H new ATOM 0 HB THR A 23 -5.840 -4.191 0.715 1.00 0.00 H new ATOM 0 HG1 THR A 23 -6.446 -2.198 -0.493 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.149 -3.869 -1.507 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.630 -5.338 -0.624 1.00 0.00 H new ATOM 0 HG23 THR A 23 -8.646 -3.879 -0.545 1.00 0.00 H new ATOM 289 N THR A 24 -5.393 -4.609 3.266 1.00 0.00 N ATOM 290 CA THR A 24 -4.427 -4.452 4.361 1.00 0.00 C ATOM 291 C THR A 24 -3.034 -4.082 3.868 1.00 0.00 C ATOM 292 O THR A 24 -2.651 -4.387 2.742 1.00 0.00 O ATOM 293 CB THR A 24 -4.333 -5.712 5.221 1.00 0.00 C ATOM 294 OG1 THR A 24 -3.481 -5.564 6.358 1.00 0.00 O ATOM 295 CG2 THR A 24 -3.796 -6.896 4.401 1.00 0.00 C ATOM 0 H THR A 24 -5.113 -5.329 2.600 1.00 0.00 H new ATOM 0 HA THR A 24 -4.807 -3.629 4.966 1.00 0.00 H new ATOM 0 HB THR A 24 -5.351 -5.893 5.567 1.00 0.00 H new ATOM 0 HG1 THR A 24 -3.465 -6.402 6.866 1.00 0.00 H new ATOM 0 HG21 THR A 24 -3.738 -7.781 5.035 1.00 0.00 H new ATOM 0 HG22 THR A 24 -4.466 -7.092 3.564 1.00 0.00 H new ATOM 0 HG23 THR A 24 -2.803 -6.655 4.022 1.00 0.00 H new ATOM 303 N CYS A 25 -2.235 -3.371 4.699 1.00 0.00 N ATOM 304 CA CYS A 25 -0.874 -2.963 4.378 1.00 0.00 C ATOM 305 C CYS A 25 0.107 -4.077 4.673 1.00 0.00 C ATOM 306 O CYS A 25 0.489 -4.293 5.822 1.00 0.00 O ATOM 307 CB CYS A 25 -0.419 -1.751 5.243 1.00 0.00 C ATOM 308 SG CYS A 25 -1.178 -0.158 4.820 1.00 0.00 S ATOM 0 H CYS A 25 -2.537 -3.067 5.624 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.881 -2.704 3.319 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.637 -1.971 6.288 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.663 -1.652 5.157 1.00 0.00 H new ATOM 313 N GLN A 26 0.579 -4.788 3.639 1.00 0.00 N ATOM 314 CA GLN A 26 1.568 -5.828 3.826 1.00 0.00 C ATOM 315 C GLN A 26 2.815 -5.364 3.111 1.00 0.00 C ATOM 316 O GLN A 26 2.811 -4.980 1.937 1.00 0.00 O ATOM 317 CB GLN A 26 1.107 -7.218 3.320 1.00 0.00 C ATOM 318 CG GLN A 26 -0.349 -7.549 3.731 1.00 0.00 C ATOM 319 CD GLN A 26 -0.847 -8.869 3.135 1.00 0.00 C ATOM 320 OE1 GLN A 26 -0.410 -9.338 2.087 1.00 0.00 O ATOM 321 NE2 GLN A 26 -1.831 -9.500 3.813 1.00 0.00 N ATOM 0 H GLN A 26 0.285 -4.653 2.672 1.00 0.00 H new ATOM 0 HA GLN A 26 1.746 -5.975 4.891 1.00 0.00 H new ATOM 0 HB2 GLN A 26 1.190 -7.251 2.234 1.00 0.00 H new ATOM 0 HB3 GLN A 26 1.775 -7.984 3.714 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.413 -7.599 4.818 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -1.005 -6.740 3.410 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -2.187 -9.103 4.682 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -2.217 -10.374 3.455 1.00 0.00 H new ATOM 330 N VAL A 27 3.924 -5.321 3.863 1.00 0.00 N ATOM 331 CA VAL A 27 5.228 -4.944 3.366 1.00 0.00 C ATOM 332 C VAL A 27 5.729 -5.877 2.284 1.00 0.00 C ATOM 333 O VAL A 27 5.517 -7.085 2.331 1.00 0.00 O ATOM 334 CB VAL A 27 6.247 -4.794 4.494 1.00 0.00 C ATOM 335 CG1 VAL A 27 7.598 -4.263 3.964 1.00 0.00 C ATOM 336 CG2 VAL A 27 5.672 -3.829 5.553 1.00 0.00 C ATOM 0 H VAL A 27 3.925 -5.555 4.856 1.00 0.00 H new ATOM 0 HA VAL A 27 5.107 -3.964 2.904 1.00 0.00 H new ATOM 0 HB VAL A 27 6.433 -5.772 4.938 1.00 0.00 H new ATOM 0 HG11 VAL A 27 8.301 -4.167 4.791 1.00 0.00 H new ATOM 0 HG12 VAL A 27 7.998 -4.958 3.226 1.00 0.00 H new ATOM 0 HG13 VAL A 27 7.449 -3.288 3.500 1.00 0.00 H new ATOM 0 HG21 VAL A 27 6.389 -3.712 6.366 1.00 0.00 H new ATOM 0 HG22 VAL A 27 5.480 -2.859 5.095 1.00 0.00 H new ATOM 0 HG23 VAL A 27 4.740 -4.235 5.947 1.00 0.00 H new ATOM 346 N LEU A 28 6.405 -5.314 1.272 1.00 0.00 N ATOM 347 CA LEU A 28 7.007 -6.084 0.214 1.00 0.00 C ATOM 348 C LEU A 28 8.500 -6.140 0.485 1.00 0.00 C ATOM 349 O LEU A 28 9.078 -7.153 0.869 1.00 0.00 O ATOM 350 CB LEU A 28 6.721 -5.406 -1.162 1.00 0.00 C ATOM 351 CG LEU A 28 6.104 -6.338 -2.220 1.00 0.00 C ATOM 352 CD1 LEU A 28 6.735 -7.737 -2.203 1.00 0.00 C ATOM 353 CD2 LEU A 28 4.581 -6.384 -2.056 1.00 0.00 C ATOM 0 H LEU A 28 6.541 -4.307 1.179 1.00 0.00 H new ATOM 0 HA LEU A 28 6.594 -7.092 0.180 1.00 0.00 H new ATOM 0 HB2 LEU A 28 6.049 -4.563 -1.004 1.00 0.00 H new ATOM 0 HB3 LEU A 28 7.654 -5.001 -1.554 1.00 0.00 H new ATOM 0 HG LEU A 28 6.326 -5.927 -3.205 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.266 -8.357 -2.967 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.803 -7.657 -2.406 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.585 -8.192 -1.224 1.00 0.00 H new ATOM 0 HD21 LEU A 28 4.154 -7.046 -2.809 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.333 -6.757 -1.062 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.171 -5.382 -2.180 1.00 0.00 H new ATOM 365 N ASN A 29 9.167 -4.990 0.309 1.00 0.00 N ATOM 366 CA ASN A 29 10.603 -4.871 0.336 1.00 0.00 C ATOM 367 C ASN A 29 10.864 -3.719 1.292 1.00 0.00 C ATOM 368 O ASN A 29 9.923 -2.988 1.597 1.00 0.00 O ATOM 369 CB ASN A 29 11.238 -4.540 -1.065 1.00 0.00 C ATOM 370 CG ASN A 29 10.499 -5.154 -2.258 1.00 0.00 C ATOM 371 OD1 ASN A 29 9.996 -6.269 -2.250 1.00 0.00 O ATOM 372 ND2 ASN A 29 10.409 -4.385 -3.369 1.00 0.00 N ATOM 0 H ASN A 29 8.695 -4.102 0.140 1.00 0.00 H new ATOM 0 HA ASN A 29 11.053 -5.818 0.635 1.00 0.00 H new ATOM 0 HB2 ASN A 29 11.267 -3.458 -1.190 1.00 0.00 H new ATOM 0 HB3 ASN A 29 12.270 -4.890 -1.074 1.00 0.00 H new ATOM 0 HD21 ASN A 29 9.923 -4.736 -4.194 1.00 0.00 H new ATOM 0 HD22 ASN A 29 10.827 -3.455 -3.380 1.00 0.00 H new ATOM 379 N PRO A 30 12.072 -3.413 1.754 1.00 0.00 N ATOM 380 CA PRO A 30 12.288 -2.329 2.725 1.00 0.00 C ATOM 381 C PRO A 30 12.088 -0.938 2.112 1.00 0.00 C ATOM 382 O PRO A 30 12.323 0.071 2.764 1.00 0.00 O ATOM 383 CB PRO A 30 13.761 -2.524 3.161 1.00 0.00 C ATOM 384 CG PRO A 30 14.144 -3.956 2.760 1.00 0.00 C ATOM 385 CD PRO A 30 13.247 -4.264 1.568 1.00 0.00 C ATOM 0 HA PRO A 30 11.575 -2.376 3.548 1.00 0.00 H new ATOM 0 HB2 PRO A 30 14.410 -1.797 2.673 1.00 0.00 H new ATOM 0 HB3 PRO A 30 13.871 -2.379 4.236 1.00 0.00 H new ATOM 0 HG2 PRO A 30 15.199 -4.026 2.493 1.00 0.00 H new ATOM 0 HG3 PRO A 30 13.975 -4.657 3.577 1.00 0.00 H new ATOM 0 HD2 PRO A 30 13.750 -4.043 0.627 1.00 0.00 H new ATOM 0 HD3 PRO A 30 12.972 -5.318 1.542 1.00 0.00 H new ATOM 393 N TYR A 31 11.651 -0.881 0.843 1.00 0.00 N ATOM 394 CA TYR A 31 11.430 0.311 0.062 1.00 0.00 C ATOM 395 C TYR A 31 10.059 0.271 -0.614 1.00 0.00 C ATOM 396 O TYR A 31 9.707 1.180 -1.364 1.00 0.00 O ATOM 397 CB TYR A 31 12.560 0.472 -1.004 1.00 0.00 C ATOM 398 CG TYR A 31 13.850 0.901 -0.341 1.00 0.00 C ATOM 399 CD1 TYR A 31 14.646 -0.014 0.371 1.00 0.00 C ATOM 400 CD2 TYR A 31 14.280 2.238 -0.418 1.00 0.00 C ATOM 401 CE1 TYR A 31 15.767 0.417 1.091 1.00 0.00 C ATOM 402 CE2 TYR A 31 15.425 2.668 0.273 1.00 0.00 C ATOM 403 CZ TYR A 31 16.158 1.754 1.037 1.00 0.00 C ATOM 404 OH TYR A 31 17.322 2.138 1.726 1.00 0.00 O ATOM 0 H TYR A 31 11.434 -1.728 0.318 1.00 0.00 H new ATOM 0 HA TYR A 31 11.453 1.171 0.731 1.00 0.00 H new ATOM 0 HB2 TYR A 31 12.710 -0.471 -1.530 1.00 0.00 H new ATOM 0 HB3 TYR A 31 12.264 1.210 -1.750 1.00 0.00 H new ATOM 0 HD1 TYR A 31 14.389 -1.063 0.362 1.00 0.00 H new ATOM 0 HD2 TYR A 31 13.722 2.943 -1.016 1.00 0.00 H new ATOM 0 HE1 TYR A 31 16.329 -0.286 1.688 1.00 0.00 H new ATOM 0 HE2 TYR A 31 15.738 3.700 0.215 1.00 0.00 H new ATOM 0 HH TYR A 31 17.475 3.098 1.600 1.00 0.00 H new ATOM 414 N TYR A 32 9.230 -0.770 -0.370 1.00 0.00 N ATOM 415 CA TYR A 32 7.943 -0.900 -1.036 1.00 0.00 C ATOM 416 C TYR A 32 6.970 -1.728 -0.190 1.00 0.00 C ATOM 417 O TYR A 32 7.356 -2.739 0.382 1.00 0.00 O ATOM 418 CB TYR A 32 8.142 -1.519 -2.457 1.00 0.00 C ATOM 419 CG TYR A 32 6.852 -1.622 -3.227 1.00 0.00 C ATOM 420 CD1 TYR A 32 6.226 -0.462 -3.698 1.00 0.00 C ATOM 421 CD2 TYR A 32 6.264 -2.863 -3.503 1.00 0.00 C ATOM 422 CE1 TYR A 32 4.986 -0.530 -4.348 1.00 0.00 C ATOM 423 CE2 TYR A 32 5.028 -2.940 -4.156 1.00 0.00 C ATOM 424 CZ TYR A 32 4.375 -1.768 -4.554 1.00 0.00 C ATOM 425 OH TYR A 32 3.114 -1.832 -5.173 1.00 0.00 O ATOM 0 H TYR A 32 9.442 -1.523 0.284 1.00 0.00 H new ATOM 0 HA TYR A 32 7.502 0.090 -1.153 1.00 0.00 H new ATOM 0 HB2 TYR A 32 8.849 -0.910 -3.019 1.00 0.00 H new ATOM 0 HB3 TYR A 32 8.583 -2.511 -2.359 1.00 0.00 H new ATOM 0 HD1 TYR A 32 6.704 0.496 -3.559 1.00 0.00 H new ATOM 0 HD2 TYR A 32 6.770 -3.771 -3.209 1.00 0.00 H new ATOM 0 HE1 TYR A 32 4.504 0.374 -4.689 1.00 0.00 H new ATOM 0 HE2 TYR A 32 4.579 -3.902 -4.352 1.00 0.00 H new ATOM 0 HH TYR A 32 3.033 -2.676 -5.665 1.00 0.00 H new ATOM 435 N SER A 33 5.680 -1.347 -0.127 1.00 0.00 N ATOM 436 CA SER A 33 4.652 -2.089 0.601 1.00 0.00 C ATOM 437 C SER A 33 3.361 -1.939 -0.149 1.00 0.00 C ATOM 438 O SER A 33 3.031 -0.843 -0.606 1.00 0.00 O ATOM 439 CB SER A 33 4.322 -1.605 2.044 1.00 0.00 C ATOM 440 OG SER A 33 5.446 -1.673 2.914 1.00 0.00 O ATOM 0 H SER A 33 5.327 -0.508 -0.586 1.00 0.00 H new ATOM 0 HA SER A 33 5.057 -3.098 0.679 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.959 -0.578 2.005 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.514 -2.213 2.452 1.00 0.00 H new ATOM 0 HG SER A 33 5.999 -0.872 2.798 1.00 0.00 H new ATOM 446 N GLN A 34 2.602 -3.032 -0.278 1.00 0.00 N ATOM 447 CA GLN A 34 1.369 -3.103 -1.032 1.00 0.00 C ATOM 448 C GLN A 34 0.112 -3.084 -0.176 1.00 0.00 C ATOM 449 O GLN A 34 0.150 -3.099 1.052 1.00 0.00 O ATOM 450 CB GLN A 34 1.361 -4.338 -1.967 1.00 0.00 C ATOM 451 CG GLN A 34 1.449 -3.946 -3.456 1.00 0.00 C ATOM 452 CD GLN A 34 1.008 -5.083 -4.372 1.00 0.00 C ATOM 453 OE1 GLN A 34 1.565 -6.177 -4.375 1.00 0.00 O ATOM 454 NE2 GLN A 34 -0.041 -4.837 -5.185 1.00 0.00 N ATOM 0 H GLN A 34 2.848 -3.919 0.161 1.00 0.00 H new ATOM 0 HA GLN A 34 1.344 -2.191 -1.628 1.00 0.00 H new ATOM 0 HB2 GLN A 34 2.199 -4.987 -1.715 1.00 0.00 H new ATOM 0 HB3 GLN A 34 0.450 -4.913 -1.798 1.00 0.00 H new ATOM 0 HG2 GLN A 34 0.825 -3.071 -3.638 1.00 0.00 H new ATOM 0 HG3 GLN A 34 2.474 -3.663 -3.697 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -0.494 -3.923 -5.171 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -0.381 -5.565 -5.813 1.00 0.00 H new ATOM 463 N CYS A 35 -1.050 -3.030 -0.857 1.00 0.00 N ATOM 464 CA CYS A 35 -2.373 -3.077 -0.265 1.00 0.00 C ATOM 465 C CYS A 35 -3.223 -4.228 -0.751 1.00 0.00 C ATOM 466 O CYS A 35 -3.578 -4.283 -1.922 1.00 0.00 O ATOM 467 CB CYS A 35 -3.163 -1.801 -0.650 1.00 0.00 C ATOM 468 SG CYS A 35 -2.649 -0.370 0.292 1.00 0.00 S ATOM 0 H CYS A 35 -1.078 -2.949 -1.873 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.198 -3.180 0.806 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.028 -1.600 -1.713 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.227 -1.974 -0.491 1.00 0.00 H new ATOM 473 N LEU A 36 -3.630 -5.162 0.110 1.00 0.00 N ATOM 474 CA LEU A 36 -4.221 -6.409 -0.344 1.00 0.00 C ATOM 475 C LEU A 36 -5.531 -6.749 0.377 1.00 0.00 C ATOM 476 O LEU A 36 -5.547 -6.716 1.629 1.00 0.00 O ATOM 477 CB LEU A 36 -3.315 -7.632 -0.119 1.00 0.00 C ATOM 478 CG LEU A 36 -1.835 -7.455 -0.497 1.00 0.00 C ATOM 479 CD1 LEU A 36 -1.641 -6.960 -1.938 1.00 0.00 C ATOM 480 CD2 LEU A 36 -1.095 -6.581 0.526 1.00 0.00 C ATOM 481 OXT LEU A 36 -6.523 -7.058 -0.329 1.00 0.00 O ATOM 0 H LEU A 36 -3.559 -5.073 1.124 1.00 0.00 H new ATOM 0 HA LEU A 36 -4.383 -6.228 -1.407 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -3.370 -7.911 0.933 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -3.718 -8.468 -0.691 1.00 0.00 H new ATOM 0 HG LEU A 36 -1.383 -8.446 -0.464 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -0.576 -6.854 -2.146 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -2.077 -7.679 -2.632 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -2.132 -5.995 -2.060 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -0.052 -6.477 0.228 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -1.561 -5.596 0.568 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -1.147 -7.049 1.509 1.00 0.00 H new