USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 222 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 32 TYR OH : rot 30:sc= 0.964 USER MOD Set 1.2: A 34 GLN : amide:sc= -0.18 K(o=0.78,f=-1.5!) USER MOD Set 2.1: A 24 THR OG1 : rot -51:sc= 1.71 USER MOD Set 2.2: A 26 GLN : amide:sc= 0.261 K(o=2,f=0.26) USER MOD Single : A 2 GLN : amide:sc= -2.25 K(o=-2.2,f=-6.2!) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 HIS : no HD1:sc= 0 X(o=0,f=-0.0061) USER MOD Single : A 7 GLN : amide:sc= -0.0672 K(o=-0.067,f=-0.98) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc=0.000184 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0752 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -35:sc= 0.131 USER MOD Single : A 29 ASN : amide:sc= 0 K(o=0,f=-0.54) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 157:sc= 0.614 USER MOD ----------------------------------------------------------------- ATOM 17 N GLN A 2 -0.939 5.612 6.113 1.00 0.00 N ATOM 18 CA GLN A 2 0.184 4.979 5.466 1.00 0.00 C ATOM 19 C GLN A 2 0.784 6.003 4.523 1.00 0.00 C ATOM 20 O GLN A 2 0.060 6.692 3.821 1.00 0.00 O ATOM 21 CB GLN A 2 -0.235 3.721 4.695 1.00 0.00 C ATOM 22 CG GLN A 2 0.957 2.863 4.273 1.00 0.00 C ATOM 23 CD GLN A 2 1.655 2.190 5.458 1.00 0.00 C ATOM 24 OE1 GLN A 2 2.871 2.000 5.454 1.00 0.00 O ATOM 25 NE2 GLN A 2 0.896 1.767 6.439 1.00 0.00 N ATOM 0 HA GLN A 2 0.908 4.654 6.213 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -0.904 3.125 5.316 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -0.798 4.014 3.809 1.00 0.00 H new ATOM 0 HG2 GLN A 2 0.618 2.098 3.575 1.00 0.00 H new ATOM 0 HG3 GLN A 2 1.676 3.485 3.740 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -0.109 1.938 6.416 1.00 0.00 H new ATOM 0 HE22 GLN A 2 1.310 1.266 7.225 1.00 0.00 H new ATOM 34 N SER A 3 2.053 6.133 4.537 1.00 0.00 N ATOM 35 CA SER A 3 2.697 7.148 3.765 1.00 0.00 C ATOM 36 C SER A 3 3.779 6.561 2.858 1.00 0.00 C ATOM 37 O SER A 3 3.813 5.334 2.646 1.00 0.00 O ATOM 38 CB SER A 3 3.204 8.224 4.721 1.00 0.00 C ATOM 39 OG SER A 3 2.064 8.858 5.387 1.00 0.00 O ATOM 0 H SER A 3 2.685 5.545 5.080 1.00 0.00 H new ATOM 0 HA SER A 3 1.991 7.614 3.078 1.00 0.00 H new ATOM 0 HB2 SER A 3 3.873 7.783 5.461 1.00 0.00 H new ATOM 0 HB3 SER A 3 3.781 8.970 4.174 1.00 0.00 H new ATOM 0 HG SER A 3 2.387 9.548 6.003 1.00 0.00 H new ATOM 44 N HIS A 4 4.642 7.419 2.315 1.00 0.00 N ATOM 45 CA HIS A 4 5.637 7.037 1.309 1.00 0.00 C ATOM 46 C HIS A 4 6.471 5.812 1.703 1.00 0.00 C ATOM 47 O HIS A 4 6.980 5.713 2.820 1.00 0.00 O ATOM 48 CB HIS A 4 6.562 8.219 0.971 1.00 0.00 C ATOM 49 CG HIS A 4 7.574 7.918 -0.100 1.00 0.00 C ATOM 50 ND1 HIS A 4 8.896 7.646 0.165 1.00 0.00 N ATOM 51 CD2 HIS A 4 7.442 7.844 -1.444 1.00 0.00 C ATOM 52 CE1 HIS A 4 9.530 7.420 -0.960 1.00 0.00 C ATOM 53 NE2 HIS A 4 8.674 7.531 -1.955 1.00 0.00 N ATOM 0 H HIS A 4 4.672 8.408 2.562 1.00 0.00 H new ATOM 0 HA HIS A 4 5.067 6.756 0.424 1.00 0.00 H new ATOM 0 HB2 HIS A 4 5.952 9.065 0.653 1.00 0.00 H new ATOM 0 HB3 HIS A 4 7.086 8.527 1.876 1.00 0.00 H new ATOM 0 HD2 HIS A 4 6.535 8.002 -2.009 1.00 0.00 H new ATOM 0 HE1 HIS A 4 10.579 7.182 -1.055 1.00 0.00 H new ATOM 0 HE2 HIS A 4 8.892 7.405 -2.943 1.00 0.00 H new ATOM 62 N ALA A 5 6.547 4.871 0.756 1.00 0.00 N ATOM 63 CA ALA A 5 7.355 3.647 0.848 1.00 0.00 C ATOM 64 C ALA A 5 6.787 2.643 1.841 1.00 0.00 C ATOM 65 O ALA A 5 7.450 1.664 2.199 1.00 0.00 O ATOM 66 CB ALA A 5 8.828 3.953 1.127 1.00 0.00 C ATOM 0 H ALA A 5 6.033 4.941 -0.122 1.00 0.00 H new ATOM 0 HA ALA A 5 7.305 3.173 -0.132 1.00 0.00 H new ATOM 0 HB1 ALA A 5 9.388 3.020 1.187 1.00 0.00 H new ATOM 0 HB2 ALA A 5 9.231 4.567 0.322 1.00 0.00 H new ATOM 0 HB3 ALA A 5 8.915 4.490 2.071 1.00 0.00 H new ATOM 72 N GLY A 6 5.571 2.883 2.274 1.00 0.00 N ATOM 73 CA GLY A 6 4.900 1.967 3.149 1.00 0.00 C ATOM 74 C GLY A 6 3.929 1.108 2.383 1.00 0.00 C ATOM 75 O GLY A 6 3.582 1.434 1.236 1.00 0.00 O ATOM 0 H GLY A 6 5.029 3.712 2.029 1.00 0.00 H new ATOM 0 HA2 GLY A 6 5.632 1.336 3.652 1.00 0.00 H new ATOM 0 HA3 GLY A 6 4.370 2.520 3.924 1.00 0.00 H new ATOM 79 N GLN A 7 3.468 0.042 3.000 1.00 0.00 N ATOM 80 CA GLN A 7 2.572 -0.887 2.352 1.00 0.00 C ATOM 81 C GLN A 7 1.141 -0.446 2.535 1.00 0.00 C ATOM 82 O GLN A 7 0.618 -0.469 3.639 1.00 0.00 O ATOM 83 CB GLN A 7 2.766 -2.299 2.896 1.00 0.00 C ATOM 84 CG GLN A 7 1.906 -3.361 2.216 1.00 0.00 C ATOM 85 CD GLN A 7 2.199 -4.752 2.731 1.00 0.00 C ATOM 86 OE1 GLN A 7 3.310 -5.045 3.167 1.00 0.00 O ATOM 87 NE2 GLN A 7 1.230 -5.625 2.661 1.00 0.00 N ATOM 0 H GLN A 7 3.703 -0.204 3.962 1.00 0.00 H new ATOM 0 HA GLN A 7 2.803 -0.899 1.287 1.00 0.00 H new ATOM 0 HB2 GLN A 7 3.815 -2.575 2.789 1.00 0.00 H new ATOM 0 HB3 GLN A 7 2.544 -2.298 3.963 1.00 0.00 H new ATOM 0 HG2 GLN A 7 0.853 -3.131 2.377 1.00 0.00 H new ATOM 0 HG3 GLN A 7 2.078 -3.330 1.140 1.00 0.00 H new ATOM 0 HE21 GLN A 7 0.320 -5.348 2.294 1.00 0.00 H new ATOM 0 HE22 GLN A 7 1.384 -6.584 2.974 1.00 0.00 H new ATOM 96 N CYS A 8 0.519 -0.053 1.457 1.00 0.00 N ATOM 97 CA CYS A 8 -0.844 0.429 1.510 1.00 0.00 C ATOM 98 C CYS A 8 -1.847 -0.689 1.496 1.00 0.00 C ATOM 99 O CYS A 8 -2.806 -0.650 2.225 1.00 0.00 O ATOM 100 CB CYS A 8 -1.126 1.394 0.379 1.00 0.00 C ATOM 101 SG CYS A 8 -0.723 0.743 -1.281 1.00 0.00 S ATOM 0 H CYS A 8 0.932 -0.055 0.525 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.949 0.955 2.459 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.181 1.666 0.404 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.557 2.308 0.546 1.00 0.00 H new ATOM 106 N GLY A 9 -1.640 -1.693 0.682 1.00 0.00 N ATOM 107 CA GLY A 9 -2.613 -2.737 0.658 1.00 0.00 C ATOM 108 C GLY A 9 -2.502 -3.647 -0.508 1.00 0.00 C ATOM 109 O GLY A 9 -2.898 -3.306 -1.622 1.00 0.00 O ATOM 0 H GLY A 9 -0.842 -1.803 0.056 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.522 -3.324 1.572 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.608 -2.291 0.663 1.00 0.00 H new ATOM 113 N GLY A 10 -1.933 -4.779 -0.268 1.00 0.00 N ATOM 114 CA GLY A 10 -1.875 -5.812 -1.245 1.00 0.00 C ATOM 115 C GLY A 10 -2.728 -6.938 -0.759 1.00 0.00 C ATOM 116 O GLY A 10 -3.453 -6.760 0.245 1.00 0.00 O ATOM 0 H GLY A 10 -1.491 -5.016 0.620 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -2.232 -5.449 -2.209 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.847 -6.145 -1.391 1.00 0.00 H new ATOM 120 N ILE A 11 -2.664 -8.072 -1.402 1.00 0.00 N ATOM 121 CA ILE A 11 -3.449 -9.214 -0.977 1.00 0.00 C ATOM 122 C ILE A 11 -3.039 -9.642 0.441 1.00 0.00 C ATOM 123 O ILE A 11 -1.856 -9.853 0.720 1.00 0.00 O ATOM 124 CB ILE A 11 -3.305 -10.417 -1.950 1.00 0.00 C ATOM 125 CG1 ILE A 11 -3.713 -10.016 -3.367 1.00 0.00 C ATOM 126 CG2 ILE A 11 -4.159 -11.592 -1.472 1.00 0.00 C ATOM 127 CD1 ILE A 11 -3.498 -11.107 -4.398 1.00 0.00 C ATOM 0 H ILE A 11 -2.079 -8.236 -2.222 1.00 0.00 H new ATOM 0 HA ILE A 11 -4.495 -8.907 -0.981 1.00 0.00 H new ATOM 0 HB ILE A 11 -2.259 -10.723 -1.963 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -4.766 -9.733 -3.366 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -3.146 -9.133 -3.662 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -4.048 -12.427 -2.163 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -3.833 -11.898 -0.478 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -5.205 -11.289 -1.434 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -3.811 -10.748 -5.378 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -2.442 -11.375 -4.429 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -4.087 -11.984 -4.128 1.00 0.00 H new ATOM 139 N GLY A 12 -3.998 -9.664 1.336 1.00 0.00 N ATOM 140 CA GLY A 12 -3.748 -10.137 2.677 1.00 0.00 C ATOM 141 C GLY A 12 -3.520 -9.019 3.672 1.00 0.00 C ATOM 142 O GLY A 12 -3.365 -9.269 4.870 1.00 0.00 O ATOM 0 H GLY A 12 -4.956 -9.361 1.161 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -4.594 -10.740 3.006 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.875 -10.790 2.668 1.00 0.00 H new ATOM 146 N TYR A 13 -3.468 -7.799 3.203 1.00 0.00 N ATOM 147 CA TYR A 13 -3.252 -6.669 4.086 1.00 0.00 C ATOM 148 C TYR A 13 -4.596 -6.084 4.483 1.00 0.00 C ATOM 149 O TYR A 13 -5.336 -5.566 3.634 1.00 0.00 O ATOM 150 CB TYR A 13 -2.362 -5.623 3.404 1.00 0.00 C ATOM 151 CG TYR A 13 -1.931 -4.467 4.288 1.00 0.00 C ATOM 152 CD1 TYR A 13 -2.488 -3.208 4.143 1.00 0.00 C ATOM 153 CD2 TYR A 13 -0.946 -4.635 5.255 1.00 0.00 C ATOM 154 CE1 TYR A 13 -2.082 -2.151 4.929 1.00 0.00 C ATOM 155 CE2 TYR A 13 -0.538 -3.580 6.050 1.00 0.00 C ATOM 156 CZ TYR A 13 -1.110 -2.339 5.878 1.00 0.00 C ATOM 157 OH TYR A 13 -0.713 -1.281 6.665 1.00 0.00 O ATOM 0 H TYR A 13 -3.571 -7.557 2.218 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.736 -6.997 4.988 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.470 -6.121 3.023 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.895 -5.222 2.542 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.256 -3.051 3.400 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.492 -5.606 5.387 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.529 -1.176 4.798 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.224 -3.728 6.801 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.018 -1.579 7.288 1.00 0.00 H new ATOM 167 N SER A 14 -4.925 -6.190 5.746 1.00 0.00 N ATOM 168 CA SER A 14 -6.203 -5.739 6.245 1.00 0.00 C ATOM 169 C SER A 14 -6.080 -4.448 7.052 1.00 0.00 C ATOM 170 O SER A 14 -7.080 -3.912 7.535 1.00 0.00 O ATOM 171 CB SER A 14 -6.812 -6.848 7.092 1.00 0.00 C ATOM 172 OG SER A 14 -5.884 -7.304 8.079 1.00 0.00 O ATOM 0 H SER A 14 -4.315 -6.591 6.459 1.00 0.00 H new ATOM 0 HA SER A 14 -6.851 -5.515 5.398 1.00 0.00 H new ATOM 0 HB2 SER A 14 -7.717 -6.484 7.579 1.00 0.00 H new ATOM 0 HB3 SER A 14 -7.106 -7.680 6.452 1.00 0.00 H new ATOM 0 HG SER A 14 -6.297 -8.015 8.612 1.00 0.00 H new ATOM 178 N GLY A 15 -4.861 -3.964 7.191 1.00 0.00 N ATOM 179 CA GLY A 15 -4.600 -2.756 7.954 1.00 0.00 C ATOM 180 C GLY A 15 -4.991 -1.481 7.213 1.00 0.00 C ATOM 181 O GLY A 15 -5.843 -1.523 6.317 1.00 0.00 O ATOM 0 H GLY A 15 -4.030 -4.391 6.783 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -5.147 -2.804 8.896 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -3.540 -2.713 8.203 1.00 0.00 H new ATOM 185 N PRO A 16 -4.390 -0.325 7.568 1.00 0.00 N ATOM 186 CA PRO A 16 -4.698 0.950 6.927 1.00 0.00 C ATOM 187 C PRO A 16 -4.324 0.948 5.449 1.00 0.00 C ATOM 188 O PRO A 16 -3.146 0.993 5.092 1.00 0.00 O ATOM 189 CB PRO A 16 -3.867 1.984 7.706 1.00 0.00 C ATOM 190 CG PRO A 16 -2.798 1.192 8.378 1.00 0.00 C ATOM 191 CD PRO A 16 -3.378 -0.173 8.632 1.00 0.00 C ATOM 0 HA PRO A 16 -5.766 1.167 6.953 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -3.442 2.733 7.038 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -4.480 2.516 8.433 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -1.910 1.126 7.749 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -2.493 1.665 9.312 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -2.615 -0.950 8.574 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -3.826 -0.240 9.623 1.00 0.00 H new ATOM 199 N THR A 17 -5.330 0.888 4.616 1.00 0.00 N ATOM 200 CA THR A 17 -5.169 0.795 3.187 1.00 0.00 C ATOM 201 C THR A 17 -5.246 2.157 2.504 1.00 0.00 C ATOM 202 O THR A 17 -5.389 2.254 1.281 1.00 0.00 O ATOM 203 CB THR A 17 -6.235 -0.160 2.618 1.00 0.00 C ATOM 204 OG1 THR A 17 -7.498 0.085 3.284 1.00 0.00 O ATOM 205 CG2 THR A 17 -5.832 -1.617 2.814 1.00 0.00 C ATOM 0 H THR A 17 -6.304 0.903 4.917 1.00 0.00 H new ATOM 0 HA THR A 17 -4.173 0.402 2.984 1.00 0.00 H new ATOM 0 HB THR A 17 -6.330 0.026 1.548 1.00 0.00 H new ATOM 0 HG1 THR A 17 -8.180 -0.519 2.924 1.00 0.00 H new ATOM 0 HG21 THR A 17 -6.604 -2.267 2.402 1.00 0.00 H new ATOM 0 HG22 THR A 17 -4.888 -1.806 2.302 1.00 0.00 H new ATOM 0 HG23 THR A 17 -5.715 -1.822 3.878 1.00 0.00 H new ATOM 213 N VAL A 18 -5.133 3.201 3.280 1.00 0.00 N ATOM 214 CA VAL A 18 -5.195 4.534 2.751 1.00 0.00 C ATOM 215 C VAL A 18 -3.837 5.224 2.870 1.00 0.00 C ATOM 216 O VAL A 18 -3.218 5.240 3.956 1.00 0.00 O ATOM 217 CB VAL A 18 -6.331 5.374 3.427 1.00 0.00 C ATOM 218 CG1 VAL A 18 -6.152 5.476 4.938 1.00 0.00 C ATOM 219 CG2 VAL A 18 -6.453 6.761 2.794 1.00 0.00 C ATOM 0 H VAL A 18 -4.996 3.151 4.290 1.00 0.00 H new ATOM 0 HA VAL A 18 -5.444 4.462 1.692 1.00 0.00 H new ATOM 0 HB VAL A 18 -7.264 4.839 3.249 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -6.964 6.068 5.361 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -6.165 4.477 5.374 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -5.199 5.956 5.160 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -7.251 7.317 3.287 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -5.511 7.298 2.910 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -6.684 6.658 1.734 1.00 0.00 H new ATOM 229 N CYS A 19 -3.361 5.733 1.762 1.00 0.00 N ATOM 230 CA CYS A 19 -2.124 6.468 1.720 1.00 0.00 C ATOM 231 C CYS A 19 -2.403 7.925 2.005 1.00 0.00 C ATOM 232 O CYS A 19 -3.503 8.421 1.730 1.00 0.00 O ATOM 233 CB CYS A 19 -1.456 6.343 0.349 1.00 0.00 C ATOM 234 SG CYS A 19 -1.060 4.643 -0.162 1.00 0.00 S ATOM 0 H CYS A 19 -3.825 5.648 0.858 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.451 6.055 2.471 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.112 6.788 -0.400 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.536 6.928 0.355 1.00 0.00 H new ATOM 239 N ALA A 20 -1.450 8.598 2.583 1.00 0.00 N ATOM 240 CA ALA A 20 -1.567 10.005 2.862 1.00 0.00 C ATOM 241 C ALA A 20 -1.549 10.793 1.570 1.00 0.00 C ATOM 242 O ALA A 20 -0.989 10.329 0.553 1.00 0.00 O ATOM 243 CB ALA A 20 -0.448 10.452 3.776 1.00 0.00 C ATOM 0 H ALA A 20 -0.564 8.186 2.877 1.00 0.00 H new ATOM 0 HA ALA A 20 -2.516 10.189 3.367 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -0.548 11.518 3.979 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -0.500 9.898 4.713 1.00 0.00 H new ATOM 0 HB3 ALA A 20 0.512 10.263 3.295 1.00 0.00 H new ATOM 249 N SER A 21 -2.165 11.953 1.592 1.00 0.00 N ATOM 250 CA SER A 21 -2.239 12.810 0.443 1.00 0.00 C ATOM 251 C SER A 21 -0.837 13.129 -0.086 1.00 0.00 C ATOM 252 O SER A 21 0.070 13.502 0.674 1.00 0.00 O ATOM 253 CB SER A 21 -2.997 14.067 0.820 1.00 0.00 C ATOM 254 OG SER A 21 -4.283 13.718 1.356 1.00 0.00 O ATOM 0 H SER A 21 -2.631 12.327 2.419 1.00 0.00 H new ATOM 0 HA SER A 21 -2.773 12.306 -0.363 1.00 0.00 H new ATOM 0 HB2 SER A 21 -2.430 14.638 1.555 1.00 0.00 H new ATOM 0 HB3 SER A 21 -3.119 14.705 -0.055 1.00 0.00 H new ATOM 0 HG SER A 21 -4.768 14.534 1.600 1.00 0.00 H new ATOM 260 N GLY A 22 -0.658 12.914 -1.364 1.00 0.00 N ATOM 261 CA GLY A 22 0.621 13.111 -1.978 1.00 0.00 C ATOM 262 C GLY A 22 1.214 11.797 -2.421 1.00 0.00 C ATOM 263 O GLY A 22 2.126 11.765 -3.255 1.00 0.00 O ATOM 0 H GLY A 22 -1.391 12.600 -2.000 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.518 13.776 -2.836 1.00 0.00 H new ATOM 0 HA3 GLY A 22 1.295 13.600 -1.275 1.00 0.00 H new ATOM 267 N THR A 23 0.701 10.710 -1.875 1.00 0.00 N ATOM 268 CA THR A 23 1.156 9.394 -2.247 1.00 0.00 C ATOM 269 C THR A 23 -0.013 8.568 -2.781 1.00 0.00 C ATOM 270 O THR A 23 -1.169 8.758 -2.362 1.00 0.00 O ATOM 271 CB THR A 23 1.856 8.651 -1.070 1.00 0.00 C ATOM 272 OG1 THR A 23 0.980 8.541 0.067 1.00 0.00 O ATOM 273 CG2 THR A 23 3.129 9.371 -0.648 1.00 0.00 C ATOM 0 H THR A 23 -0.035 10.719 -1.169 1.00 0.00 H new ATOM 0 HA THR A 23 1.902 9.517 -3.032 1.00 0.00 H new ATOM 0 HB THR A 23 2.109 7.652 -1.426 1.00 0.00 H new ATOM 0 HG1 THR A 23 0.416 9.341 0.124 1.00 0.00 H new ATOM 0 HG21 THR A 23 3.597 8.831 0.175 1.00 0.00 H new ATOM 0 HG22 THR A 23 3.818 9.416 -1.491 1.00 0.00 H new ATOM 0 HG23 THR A 23 2.885 10.383 -0.325 1.00 0.00 H new ATOM 281 N THR A 24 0.265 7.709 -3.719 1.00 0.00 N ATOM 282 CA THR A 24 -0.736 6.864 -4.294 1.00 0.00 C ATOM 283 C THR A 24 -0.442 5.406 -3.964 1.00 0.00 C ATOM 284 O THR A 24 0.722 5.012 -3.888 1.00 0.00 O ATOM 285 CB THR A 24 -0.822 7.067 -5.835 1.00 0.00 C ATOM 286 OG1 THR A 24 0.485 6.935 -6.451 1.00 0.00 O ATOM 287 CG2 THR A 24 -1.410 8.432 -6.178 1.00 0.00 C ATOM 0 H THR A 24 1.199 7.576 -4.107 1.00 0.00 H new ATOM 0 HA THR A 24 -1.701 7.136 -3.866 1.00 0.00 H new ATOM 0 HB THR A 24 -1.479 6.291 -6.227 1.00 0.00 H new ATOM 0 HG1 THR A 24 1.125 7.513 -5.987 1.00 0.00 H new ATOM 0 HG21 THR A 24 -1.458 8.546 -7.261 1.00 0.00 H new ATOM 0 HG22 THR A 24 -2.414 8.511 -5.760 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.779 9.216 -5.758 1.00 0.00 H new ATOM 295 N CYS A 25 -1.472 4.630 -3.743 1.00 0.00 N ATOM 296 CA CYS A 25 -1.320 3.227 -3.451 1.00 0.00 C ATOM 297 C CYS A 25 -1.061 2.488 -4.749 1.00 0.00 C ATOM 298 O CYS A 25 -1.954 2.359 -5.606 1.00 0.00 O ATOM 299 CB CYS A 25 -2.574 2.670 -2.749 1.00 0.00 C ATOM 300 SG CYS A 25 -2.472 0.897 -2.301 1.00 0.00 S ATOM 0 H CYS A 25 -2.440 4.952 -3.760 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.479 3.087 -2.772 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.756 3.250 -1.844 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.435 2.818 -3.401 1.00 0.00 H new ATOM 305 N GLN A 26 0.156 2.074 -4.939 1.00 0.00 N ATOM 306 CA GLN A 26 0.547 1.392 -6.139 1.00 0.00 C ATOM 307 C GLN A 26 0.856 -0.046 -5.840 1.00 0.00 C ATOM 308 O GLN A 26 1.599 -0.346 -4.918 1.00 0.00 O ATOM 309 CB GLN A 26 1.748 2.081 -6.769 1.00 0.00 C ATOM 310 CG GLN A 26 1.454 3.502 -7.194 1.00 0.00 C ATOM 311 CD GLN A 26 2.622 4.182 -7.849 1.00 0.00 C ATOM 312 OE1 GLN A 26 3.461 3.541 -8.494 1.00 0.00 O ATOM 313 NE2 GLN A 26 2.691 5.477 -7.699 1.00 0.00 N ATOM 0 H GLN A 26 0.910 2.200 -4.264 1.00 0.00 H new ATOM 0 HA GLN A 26 -0.279 1.426 -6.849 1.00 0.00 H new ATOM 0 HB2 GLN A 26 2.574 2.083 -6.058 1.00 0.00 H new ATOM 0 HB3 GLN A 26 2.076 1.508 -7.636 1.00 0.00 H new ATOM 0 HG2 GLN A 26 0.610 3.500 -7.884 1.00 0.00 H new ATOM 0 HG3 GLN A 26 1.150 4.079 -6.321 1.00 0.00 H new ATOM 0 HE21 GLN A 26 1.978 5.967 -7.159 1.00 0.00 H new ATOM 0 HE22 GLN A 26 3.458 5.999 -8.122 1.00 0.00 H new ATOM 322 N VAL A 27 0.295 -0.925 -6.606 1.00 0.00 N ATOM 323 CA VAL A 27 0.480 -2.336 -6.386 1.00 0.00 C ATOM 324 C VAL A 27 1.722 -2.805 -7.120 1.00 0.00 C ATOM 325 O VAL A 27 1.785 -2.750 -8.358 1.00 0.00 O ATOM 326 CB VAL A 27 -0.750 -3.149 -6.853 1.00 0.00 C ATOM 327 CG1 VAL A 27 -0.583 -4.622 -6.523 1.00 0.00 C ATOM 328 CG2 VAL A 27 -2.020 -2.607 -6.222 1.00 0.00 C ATOM 0 H VAL A 27 -0.303 -0.694 -7.400 1.00 0.00 H new ATOM 0 HA VAL A 27 0.600 -2.501 -5.315 1.00 0.00 H new ATOM 0 HB VAL A 27 -0.830 -3.048 -7.935 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -1.461 -5.172 -6.861 1.00 0.00 H new ATOM 0 HG12 VAL A 27 0.304 -5.009 -7.025 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -0.472 -4.743 -5.445 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -2.874 -3.192 -6.563 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -1.944 -2.674 -5.137 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -2.155 -1.565 -6.513 1.00 0.00 H new ATOM 338 N LEU A 28 2.711 -3.223 -6.377 1.00 0.00 N ATOM 339 CA LEU A 28 3.934 -3.706 -6.964 1.00 0.00 C ATOM 340 C LEU A 28 3.820 -5.207 -7.118 1.00 0.00 C ATOM 341 O LEU A 28 3.591 -5.715 -8.211 1.00 0.00 O ATOM 342 CB LEU A 28 5.146 -3.323 -6.099 1.00 0.00 C ATOM 343 CG LEU A 28 5.359 -1.819 -5.862 1.00 0.00 C ATOM 344 CD1 LEU A 28 6.571 -1.587 -4.982 1.00 0.00 C ATOM 345 CD2 LEU A 28 5.512 -1.070 -7.183 1.00 0.00 C ATOM 0 H LEU A 28 2.694 -3.239 -5.357 1.00 0.00 H new ATOM 0 HA LEU A 28 4.087 -3.248 -7.941 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.044 -3.812 -5.130 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.043 -3.727 -6.568 1.00 0.00 H new ATOM 0 HG LEU A 28 4.477 -1.431 -5.353 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.707 -0.517 -4.825 1.00 0.00 H new ATOM 0 HD12 LEU A 28 6.422 -2.079 -4.021 1.00 0.00 H new ATOM 0 HD13 LEU A 28 7.457 -1.998 -5.467 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.661 -0.009 -6.984 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.372 -1.462 -7.726 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.612 -1.204 -7.783 1.00 0.00 H new ATOM 357 N ASN A 29 3.894 -5.896 -6.012 1.00 0.00 N ATOM 358 CA ASN A 29 3.715 -7.332 -5.987 1.00 0.00 C ATOM 359 C ASN A 29 2.259 -7.572 -5.682 1.00 0.00 C ATOM 360 O ASN A 29 1.598 -6.660 -5.206 1.00 0.00 O ATOM 361 CB ASN A 29 4.587 -7.995 -4.901 1.00 0.00 C ATOM 362 CG ASN A 29 6.071 -7.808 -5.114 1.00 0.00 C ATOM 363 OD1 ASN A 29 6.540 -7.680 -6.237 1.00 0.00 O ATOM 364 ND2 ASN A 29 6.822 -7.819 -4.042 1.00 0.00 N ATOM 0 H ASN A 29 4.080 -5.482 -5.099 1.00 0.00 H new ATOM 0 HA ASN A 29 4.013 -7.765 -6.942 1.00 0.00 H new ATOM 0 HB2 ASN A 29 4.314 -7.585 -3.929 1.00 0.00 H new ATOM 0 HB3 ASN A 29 4.365 -9.062 -4.871 1.00 0.00 H new ATOM 0 HD21 ASN A 29 7.834 -7.719 -4.127 1.00 0.00 H new ATOM 0 HD22 ASN A 29 6.396 -7.928 -3.122 1.00 0.00 H new ATOM 371 N PRO A 30 1.713 -8.777 -5.921 1.00 0.00 N ATOM 372 CA PRO A 30 0.304 -9.053 -5.631 1.00 0.00 C ATOM 373 C PRO A 30 -0.025 -8.810 -4.153 1.00 0.00 C ATOM 374 O PRO A 30 -1.106 -8.324 -3.807 1.00 0.00 O ATOM 375 CB PRO A 30 0.146 -10.539 -5.990 1.00 0.00 C ATOM 376 CG PRO A 30 1.231 -10.793 -6.976 1.00 0.00 C ATOM 377 CD PRO A 30 2.384 -9.950 -6.520 1.00 0.00 C ATOM 0 HA PRO A 30 -0.371 -8.404 -6.188 1.00 0.00 H new ATOM 0 HB2 PRO A 30 0.250 -11.175 -5.111 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -0.836 -10.744 -6.417 1.00 0.00 H new ATOM 0 HG2 PRO A 30 1.501 -11.849 -7.001 1.00 0.00 H new ATOM 0 HG3 PRO A 30 0.918 -10.520 -7.984 1.00 0.00 H new ATOM 0 HD2 PRO A 30 3.007 -10.474 -5.795 1.00 0.00 H new ATOM 0 HD3 PRO A 30 3.031 -9.666 -7.350 1.00 0.00 H new ATOM 385 N TYR A 31 0.929 -9.114 -3.293 1.00 0.00 N ATOM 386 CA TYR A 31 0.734 -8.940 -1.874 1.00 0.00 C ATOM 387 C TYR A 31 1.338 -7.617 -1.376 1.00 0.00 C ATOM 388 O TYR A 31 0.893 -7.067 -0.369 1.00 0.00 O ATOM 389 CB TYR A 31 1.353 -10.122 -1.114 1.00 0.00 C ATOM 390 CG TYR A 31 0.763 -11.475 -1.479 1.00 0.00 C ATOM 391 CD1 TYR A 31 -0.348 -11.964 -0.821 1.00 0.00 C ATOM 392 CD2 TYR A 31 1.317 -12.258 -2.483 1.00 0.00 C ATOM 393 CE1 TYR A 31 -0.896 -13.186 -1.143 1.00 0.00 C ATOM 394 CE2 TYR A 31 0.776 -13.484 -2.814 1.00 0.00 C ATOM 395 CZ TYR A 31 -0.336 -13.941 -2.137 1.00 0.00 C ATOM 396 OH TYR A 31 -0.888 -15.170 -2.453 1.00 0.00 O ATOM 0 H TYR A 31 1.843 -9.482 -3.556 1.00 0.00 H new ATOM 0 HA TYR A 31 -0.339 -8.906 -1.684 1.00 0.00 H new ATOM 0 HB2 TYR A 31 2.426 -10.142 -1.307 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.225 -9.959 -0.044 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -0.798 -11.375 -0.036 1.00 0.00 H new ATOM 0 HD2 TYR A 31 2.187 -11.901 -3.015 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -1.765 -13.547 -0.613 1.00 0.00 H new ATOM 0 HE2 TYR A 31 1.220 -14.081 -3.597 1.00 0.00 H new ATOM 0 HH TYR A 31 -0.376 -15.581 -3.180 1.00 0.00 H new ATOM 406 N TYR A 32 2.332 -7.092 -2.078 1.00 0.00 N ATOM 407 CA TYR A 32 2.946 -5.847 -1.647 1.00 0.00 C ATOM 408 C TYR A 32 2.533 -4.653 -2.513 1.00 0.00 C ATOM 409 O TYR A 32 2.912 -4.557 -3.684 1.00 0.00 O ATOM 410 CB TYR A 32 4.479 -5.953 -1.559 1.00 0.00 C ATOM 411 CG TYR A 32 5.123 -4.720 -0.951 1.00 0.00 C ATOM 412 CD1 TYR A 32 5.186 -4.563 0.426 1.00 0.00 C ATOM 413 CD2 TYR A 32 5.646 -3.709 -1.748 1.00 0.00 C ATOM 414 CE1 TYR A 32 5.742 -3.436 0.993 1.00 0.00 C ATOM 415 CE2 TYR A 32 6.210 -2.583 -1.187 1.00 0.00 C ATOM 416 CZ TYR A 32 6.254 -2.450 0.182 1.00 0.00 C ATOM 417 OH TYR A 32 6.796 -1.312 0.742 1.00 0.00 O ATOM 0 H TYR A 32 2.722 -7.498 -2.928 1.00 0.00 H new ATOM 0 HA TYR A 32 2.566 -5.665 -0.642 1.00 0.00 H new ATOM 0 HB2 TYR A 32 4.744 -6.826 -0.963 1.00 0.00 H new ATOM 0 HB3 TYR A 32 4.885 -6.114 -2.558 1.00 0.00 H new ATOM 0 HD1 TYR A 32 4.792 -5.339 1.066 1.00 0.00 H new ATOM 0 HD2 TYR A 32 5.610 -3.807 -2.823 1.00 0.00 H new ATOM 0 HE1 TYR A 32 5.775 -3.328 2.067 1.00 0.00 H new ATOM 0 HE2 TYR A 32 6.616 -1.808 -1.820 1.00 0.00 H new ATOM 0 HH TYR A 32 7.175 -1.528 1.619 1.00 0.00 H new ATOM 427 N SER A 33 1.833 -3.738 -1.922 1.00 0.00 N ATOM 428 CA SER A 33 1.471 -2.505 -2.574 1.00 0.00 C ATOM 429 C SER A 33 2.084 -1.378 -1.762 1.00 0.00 C ATOM 430 O SER A 33 2.128 -1.474 -0.539 1.00 0.00 O ATOM 431 CB SER A 33 -0.035 -2.377 -2.630 1.00 0.00 C ATOM 432 OG SER A 33 -0.610 -3.519 -3.231 1.00 0.00 O ATOM 0 H SER A 33 1.490 -3.819 -0.965 1.00 0.00 H new ATOM 0 HA SER A 33 1.839 -2.474 -3.600 1.00 0.00 H new ATOM 0 HB2 SER A 33 -0.432 -2.251 -1.623 1.00 0.00 H new ATOM 0 HB3 SER A 33 -0.309 -1.486 -3.195 1.00 0.00 H new ATOM 0 HG SER A 33 -1.544 -3.603 -2.947 1.00 0.00 H new ATOM 438 N GLN A 34 2.532 -0.340 -2.404 1.00 0.00 N ATOM 439 CA GLN A 34 3.289 0.692 -1.741 1.00 0.00 C ATOM 440 C GLN A 34 2.742 2.086 -2.045 1.00 0.00 C ATOM 441 O GLN A 34 2.254 2.342 -3.145 1.00 0.00 O ATOM 442 CB GLN A 34 4.745 0.562 -2.182 1.00 0.00 C ATOM 443 CG GLN A 34 5.703 1.539 -1.554 1.00 0.00 C ATOM 444 CD GLN A 34 7.133 1.250 -1.935 1.00 0.00 C ATOM 445 OE1 GLN A 34 7.647 1.755 -2.926 1.00 0.00 O ATOM 446 NE2 GLN A 34 7.779 0.433 -1.172 1.00 0.00 N ATOM 0 H GLN A 34 2.386 -0.181 -3.401 1.00 0.00 H new ATOM 0 HA GLN A 34 3.209 0.565 -0.661 1.00 0.00 H new ATOM 0 HB2 GLN A 34 5.085 -0.449 -1.958 1.00 0.00 H new ATOM 0 HB3 GLN A 34 4.790 0.681 -3.265 1.00 0.00 H new ATOM 0 HG2 GLN A 34 5.443 2.552 -1.863 1.00 0.00 H new ATOM 0 HG3 GLN A 34 5.602 1.500 -0.469 1.00 0.00 H new ATOM 0 HE21 GLN A 34 7.322 0.030 -0.354 1.00 0.00 H new ATOM 0 HE22 GLN A 34 8.746 0.191 -1.387 1.00 0.00 H new ATOM 455 N CYS A 35 2.785 2.958 -1.055 1.00 0.00 N ATOM 456 CA CYS A 35 2.371 4.339 -1.229 1.00 0.00 C ATOM 457 C CYS A 35 3.505 5.146 -1.849 1.00 0.00 C ATOM 458 O CYS A 35 4.566 5.362 -1.220 1.00 0.00 O ATOM 459 CB CYS A 35 1.953 4.973 0.101 1.00 0.00 C ATOM 460 SG CYS A 35 0.574 4.148 0.945 1.00 0.00 S ATOM 0 H CYS A 35 3.105 2.732 -0.113 1.00 0.00 H new ATOM 0 HA CYS A 35 1.507 4.347 -1.893 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.815 4.982 0.769 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.679 6.012 -0.080 1.00 0.00 H new ATOM 465 N LEU A 36 3.307 5.550 -3.066 1.00 0.00 N ATOM 466 CA LEU A 36 4.262 6.327 -3.800 1.00 0.00 C ATOM 467 C LEU A 36 3.626 7.610 -4.256 1.00 0.00 C ATOM 468 O LEU A 36 2.615 7.558 -4.987 1.00 0.00 O ATOM 469 CB LEU A 36 4.834 5.539 -4.983 1.00 0.00 C ATOM 470 CG LEU A 36 5.698 4.325 -4.627 1.00 0.00 C ATOM 471 CD1 LEU A 36 6.086 3.560 -5.880 1.00 0.00 C ATOM 472 CD2 LEU A 36 6.945 4.771 -3.879 1.00 0.00 C ATOM 473 OXT LEU A 36 4.127 8.685 -3.902 1.00 0.00 O ATOM 0 H LEU A 36 2.457 5.344 -3.590 1.00 0.00 H new ATOM 0 HA LEU A 36 5.098 6.564 -3.142 1.00 0.00 H new ATOM 0 HB2 LEU A 36 4.004 5.200 -5.603 1.00 0.00 H new ATOM 0 HB3 LEU A 36 5.430 6.218 -5.592 1.00 0.00 H new ATOM 0 HG LEU A 36 5.117 3.664 -3.984 1.00 0.00 H new ATOM 0 HD11 LEU A 36 6.699 2.701 -5.607 1.00 0.00 H new ATOM 0 HD12 LEU A 36 5.186 3.216 -6.389 1.00 0.00 H new ATOM 0 HD13 LEU A 36 6.652 4.213 -6.545 1.00 0.00 H new ATOM 0 HD21 LEU A 36 7.552 3.900 -3.631 1.00 0.00 H new ATOM 0 HD22 LEU A 36 7.523 5.449 -4.507 1.00 0.00 H new ATOM 0 HD23 LEU A 36 6.655 5.284 -2.962 1.00 0.00 H new