USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 343 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 Single : A 6 THR OG1 : rot -24:sc= 0.616 USER MOD Single : A 10 HIS : no HD1:sc= -0.329 K(o=-0.33,f=-0.95) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0 K(o=0,f=-0.51) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot -20:sc= 0.771 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 52:sc= 0.82 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 154:sc= 0.125 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= -0.052 X(o=-0.052,f=0) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 6 -10.552 -0.941 -6.949 1.00 0.00 N ATOM 2 CA THR A 6 -9.470 -0.255 -7.703 1.00 0.00 C ATOM 3 C THR A 6 -8.133 -0.376 -6.981 1.00 0.00 C ATOM 4 O THR A 6 -7.075 -0.387 -7.609 1.00 0.00 O ATOM 5 CB THR A 6 -9.848 1.217 -7.871 1.00 0.00 C ATOM 6 OG1 THR A 6 -10.565 1.686 -6.741 1.00 0.00 O ATOM 7 CG2 THR A 6 -10.696 1.483 -9.099 1.00 0.00 C ATOM 0 HA THR A 6 -9.360 -0.728 -8.679 1.00 0.00 H new ATOM 0 HB THR A 6 -8.901 1.745 -7.983 1.00 0.00 H new ATOM 0 HG1 THR A 6 -10.994 0.930 -6.289 1.00 0.00 H new ATOM 0 HG21 THR A 6 -10.928 2.546 -9.157 1.00 0.00 H new ATOM 0 HG22 THR A 6 -10.148 1.182 -9.992 1.00 0.00 H new ATOM 0 HG23 THR A 6 -11.622 0.913 -9.032 1.00 0.00 H new ATOM 15 N CYS A 7 -8.187 -0.466 -5.655 1.00 0.00 N ATOM 16 CA CYS A 7 -6.981 -0.586 -4.847 1.00 0.00 C ATOM 17 C CYS A 7 -7.315 -1.009 -3.427 1.00 0.00 C ATOM 18 O CYS A 7 -8.361 -0.657 -2.883 1.00 0.00 O ATOM 19 CB CYS A 7 -6.209 0.735 -4.837 1.00 0.00 C ATOM 20 SG CYS A 7 -7.069 2.099 -3.989 1.00 0.00 S ATOM 0 H CYS A 7 -9.055 -0.458 -5.119 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.353 -1.357 -5.294 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -5.244 0.575 -4.356 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -6.007 1.032 -5.866 1.00 0.00 H new ATOM 25 N ILE A 8 -6.415 -1.783 -2.843 1.00 0.00 N ATOM 26 CA ILE A 8 -6.583 -2.290 -1.499 1.00 0.00 C ATOM 27 C ILE A 8 -6.225 -1.233 -0.452 1.00 0.00 C ATOM 28 O ILE A 8 -5.718 -0.162 -0.785 1.00 0.00 O ATOM 29 CB ILE A 8 -5.713 -3.553 -1.316 1.00 0.00 C ATOM 30 CG1 ILE A 8 -6.559 -4.707 -0.790 1.00 0.00 C ATOM 31 CG2 ILE A 8 -4.518 -3.289 -0.411 1.00 0.00 C ATOM 32 CD1 ILE A 8 -6.456 -5.953 -1.639 1.00 0.00 C ATOM 0 H ILE A 8 -5.547 -2.076 -3.292 1.00 0.00 H new ATOM 0 HA ILE A 8 -7.632 -2.547 -1.354 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.317 -3.832 -2.293 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -6.249 -4.942 0.228 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -7.602 -4.393 -0.742 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -3.931 -4.202 -0.308 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -3.897 -2.506 -0.847 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -4.868 -2.970 0.571 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -7.081 -6.737 -1.212 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -6.793 -5.732 -2.652 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -5.420 -6.290 -1.667 1.00 0.00 H new ATOM 44 N GLY A 9 -6.496 -1.546 0.811 1.00 0.00 N ATOM 45 CA GLY A 9 -6.199 -0.618 1.886 1.00 0.00 C ATOM 46 C GLY A 9 -4.782 -0.762 2.408 1.00 0.00 C ATOM 47 O GLY A 9 -3.839 -0.244 1.811 1.00 0.00 O ATOM 0 H GLY A 9 -6.916 -2.426 1.109 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -6.350 0.402 1.532 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.901 -0.779 2.704 1.00 0.00 H new ATOM 51 N HIS A 10 -4.633 -1.464 3.527 1.00 0.00 N ATOM 52 CA HIS A 10 -3.321 -1.671 4.130 1.00 0.00 C ATOM 53 C HIS A 10 -3.242 -3.030 4.817 1.00 0.00 C ATOM 54 O HIS A 10 -4.105 -3.383 5.620 1.00 0.00 O ATOM 55 CB HIS A 10 -3.022 -0.559 5.138 1.00 0.00 C ATOM 56 CG HIS A 10 -3.954 -0.546 6.310 1.00 0.00 C ATOM 57 ND1 HIS A 10 -5.319 -0.392 6.186 1.00 0.00 N ATOM 58 CD2 HIS A 10 -3.712 -0.670 7.637 1.00 0.00 C ATOM 59 CE1 HIS A 10 -5.875 -0.421 7.383 1.00 0.00 C ATOM 60 NE2 HIS A 10 -4.921 -0.589 8.281 1.00 0.00 N ATOM 0 H HIS A 10 -5.404 -1.899 4.034 1.00 0.00 H new ATOM 0 HA HIS A 10 -2.576 -1.645 3.335 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -2.000 -0.672 5.499 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -3.076 0.404 4.631 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -2.747 -0.807 8.102 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -6.930 -0.324 7.592 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -5.060 -0.649 9.290 1.00 0.00 H new ATOM 69 N TYR A 11 -2.199 -3.791 4.494 1.00 0.00 N ATOM 70 CA TYR A 11 -2.005 -5.111 5.078 1.00 0.00 C ATOM 71 C TYR A 11 -3.170 -6.032 4.731 1.00 0.00 C ATOM 72 O TYR A 11 -3.863 -6.536 5.615 1.00 0.00 O ATOM 73 CB TYR A 11 -1.850 -5.004 6.595 1.00 0.00 C ATOM 74 CG TYR A 11 -0.553 -4.355 7.022 1.00 0.00 C ATOM 75 CD1 TYR A 11 -0.417 -2.972 7.030 1.00 0.00 C ATOM 76 CD2 TYR A 11 0.534 -5.123 7.414 1.00 0.00 C ATOM 77 CE1 TYR A 11 0.766 -2.375 7.418 1.00 0.00 C ATOM 78 CE2 TYR A 11 1.722 -4.533 7.804 1.00 0.00 C ATOM 79 CZ TYR A 11 1.832 -3.159 7.804 1.00 0.00 C ATOM 80 OH TYR A 11 3.013 -2.567 8.190 1.00 0.00 O ATOM 0 H TYR A 11 -1.476 -3.514 3.830 1.00 0.00 H new ATOM 0 HA TYR A 11 -1.093 -5.538 4.661 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -2.685 -4.431 6.998 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.909 -6.002 7.030 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.250 -2.354 6.728 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.451 -6.200 7.414 1.00 0.00 H new ATOM 0 HE1 TYR A 11 0.856 -1.299 7.419 1.00 0.00 H new ATOM 0 HE2 TYR A 11 2.559 -5.145 8.107 1.00 0.00 H new ATOM 0 HH TYR A 11 3.662 -3.260 8.432 1.00 0.00 H new ATOM 90 N GLN A 12 -3.378 -6.247 3.437 1.00 0.00 N ATOM 91 CA GLN A 12 -4.461 -7.108 2.971 1.00 0.00 C ATOM 92 C GLN A 12 -3.909 -8.326 2.239 1.00 0.00 C ATOM 93 O GLN A 12 -2.713 -8.411 1.974 1.00 0.00 O ATOM 94 CB GLN A 12 -5.403 -6.328 2.054 1.00 0.00 C ATOM 95 CG GLN A 12 -6.182 -5.238 2.770 1.00 0.00 C ATOM 96 CD GLN A 12 -7.584 -5.675 3.149 1.00 0.00 C ATOM 97 OE1 GLN A 12 -8.560 -5.307 2.495 1.00 0.00 O ATOM 98 NE2 GLN A 12 -7.690 -6.466 4.210 1.00 0.00 N ATOM 0 H GLN A 12 -2.813 -5.838 2.693 1.00 0.00 H new ATOM 0 HA GLN A 12 -5.019 -7.453 3.842 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -4.823 -5.879 1.248 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -6.105 -7.022 1.593 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -5.642 -4.942 3.670 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -6.241 -4.358 2.129 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -6.854 -6.746 4.723 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -8.607 -6.793 4.512 1.00 0.00 H new ATOM 107 N LYS A 13 -4.790 -9.268 1.917 1.00 0.00 N ATOM 108 CA LYS A 13 -4.385 -10.482 1.217 1.00 0.00 C ATOM 109 C LYS A 13 -4.216 -10.222 -0.276 1.00 0.00 C ATOM 110 O LYS A 13 -5.179 -9.913 -0.977 1.00 0.00 O ATOM 111 CB LYS A 13 -5.416 -11.591 1.438 1.00 0.00 C ATOM 112 CG LYS A 13 -5.590 -11.977 2.898 1.00 0.00 C ATOM 113 CD LYS A 13 -6.853 -12.797 3.110 1.00 0.00 C ATOM 114 CE LYS A 13 -6.653 -13.862 4.176 1.00 0.00 C ATOM 115 NZ LYS A 13 -5.901 -15.036 3.655 1.00 0.00 N ATOM 0 H LYS A 13 -5.786 -9.214 2.129 1.00 0.00 H new ATOM 0 HA LYS A 13 -3.424 -10.800 1.622 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.377 -11.267 1.039 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -5.117 -12.472 0.871 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -4.723 -12.549 3.230 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -5.632 -11.077 3.511 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -7.671 -12.138 3.401 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -7.143 -13.270 2.172 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -6.115 -13.433 5.021 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -7.624 -14.189 4.549 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -5.786 -15.739 4.413 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -6.426 -15.462 2.865 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -4.965 -14.729 3.323 1.00 0.00 H new ATOM 129 N CYS A 14 -2.981 -10.348 -0.753 1.00 0.00 N ATOM 130 CA CYS A 14 -2.678 -10.125 -2.162 1.00 0.00 C ATOM 131 C CYS A 14 -2.180 -11.405 -2.834 1.00 0.00 C ATOM 132 O CYS A 14 -2.096 -11.477 -4.061 1.00 0.00 O ATOM 133 CB CYS A 14 -1.630 -9.019 -2.306 1.00 0.00 C ATOM 134 SG CYS A 14 -1.157 -8.656 -4.027 1.00 0.00 S ATOM 0 H CYS A 14 -2.174 -10.603 -0.184 1.00 0.00 H new ATOM 0 HA CYS A 14 -3.599 -9.818 -2.658 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.014 -8.108 -1.847 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.738 -9.305 -1.749 1.00 0.00 H new ATOM 139 N VAL A 15 -1.848 -12.412 -2.031 1.00 0.00 N ATOM 140 CA VAL A 15 -1.358 -13.679 -2.559 1.00 0.00 C ATOM 141 C VAL A 15 -2.504 -14.538 -3.086 1.00 0.00 C ATOM 142 O VAL A 15 -2.339 -15.287 -4.049 1.00 0.00 O ATOM 143 CB VAL A 15 -0.581 -14.471 -1.487 1.00 0.00 C ATOM 144 CG1 VAL A 15 -1.488 -14.830 -0.320 1.00 0.00 C ATOM 145 CG2 VAL A 15 0.044 -15.720 -2.092 1.00 0.00 C ATOM 0 H VAL A 15 -1.910 -12.374 -1.014 1.00 0.00 H new ATOM 0 HA VAL A 15 -0.684 -13.440 -3.381 1.00 0.00 H new ATOM 0 HB VAL A 15 0.222 -13.838 -1.108 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -0.920 -15.388 0.424 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -1.879 -13.918 0.131 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -2.316 -15.442 -0.678 1.00 0.00 H new ATOM 0 HG21 VAL A 15 0.588 -16.265 -1.320 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -0.740 -16.357 -2.502 1.00 0.00 H new ATOM 0 HG23 VAL A 15 0.732 -15.434 -2.887 1.00 0.00 H new ATOM 155 N ASN A 16 -3.664 -14.426 -2.448 1.00 0.00 N ATOM 156 CA ASN A 16 -4.836 -15.195 -2.853 1.00 0.00 C ATOM 157 C ASN A 16 -5.764 -14.358 -3.727 1.00 0.00 C ATOM 158 O ASN A 16 -6.979 -14.563 -3.733 1.00 0.00 O ATOM 159 CB ASN A 16 -5.592 -15.699 -1.621 1.00 0.00 C ATOM 160 CG ASN A 16 -5.122 -17.069 -1.173 1.00 0.00 C ATOM 161 OD1 ASN A 16 -4.241 -17.187 -0.322 1.00 0.00 O ATOM 162 ND2 ASN A 16 -5.710 -18.113 -1.746 1.00 0.00 N ATOM 0 H ASN A 16 -3.818 -13.811 -1.649 1.00 0.00 H new ATOM 0 HA ASN A 16 -4.493 -16.050 -3.436 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -5.463 -14.989 -0.804 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -6.658 -15.739 -1.844 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -5.435 -19.060 -1.485 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -6.436 -17.968 -2.447 1.00 0.00 H new ATOM 169 N ALA A 17 -5.187 -13.416 -4.466 1.00 0.00 N ATOM 170 CA ALA A 17 -5.964 -12.550 -5.344 1.00 0.00 C ATOM 171 C ALA A 17 -5.062 -11.584 -6.103 1.00 0.00 C ATOM 172 O ALA A 17 -4.016 -11.172 -5.603 1.00 0.00 O ATOM 173 CB ALA A 17 -7.004 -11.780 -4.542 1.00 0.00 C ATOM 0 H ALA A 17 -4.184 -13.233 -4.474 1.00 0.00 H new ATOM 0 HA ALA A 17 -6.474 -13.180 -6.073 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -7.577 -11.137 -5.211 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -7.677 -12.482 -4.049 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -6.504 -11.168 -3.791 1.00 0.00 H new ATOM 179 N ASP A 18 -5.474 -11.224 -7.315 1.00 0.00 N ATOM 180 CA ASP A 18 -4.702 -10.304 -8.143 1.00 0.00 C ATOM 181 C ASP A 18 -5.239 -8.881 -8.018 1.00 0.00 C ATOM 182 O ASP A 18 -5.270 -8.129 -8.993 1.00 0.00 O ATOM 183 CB ASP A 18 -4.737 -10.749 -9.606 1.00 0.00 C ATOM 184 CG ASP A 18 -3.381 -10.637 -10.276 1.00 0.00 C ATOM 185 OD1 ASP A 18 -2.372 -11.012 -9.641 1.00 0.00 O ATOM 186 OD2 ASP A 18 -3.327 -10.175 -11.435 1.00 0.00 O ATOM 0 H ASP A 18 -6.338 -11.555 -7.745 1.00 0.00 H new ATOM 0 HA ASP A 18 -3.670 -10.316 -7.793 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -5.082 -11.781 -9.661 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -5.460 -10.142 -10.151 1.00 0.00 H new ATOM 191 N LYS A 19 -5.661 -8.518 -6.810 1.00 0.00 N ATOM 192 CA LYS A 19 -6.197 -7.185 -6.557 1.00 0.00 C ATOM 193 C LYS A 19 -5.070 -6.157 -6.451 1.00 0.00 C ATOM 194 O LYS A 19 -4.135 -6.332 -5.670 1.00 0.00 O ATOM 195 CB LYS A 19 -7.025 -7.185 -5.270 1.00 0.00 C ATOM 196 CG LYS A 19 -7.885 -5.943 -5.098 1.00 0.00 C ATOM 197 CD LYS A 19 -9.359 -6.248 -5.316 1.00 0.00 C ATOM 198 CE LYS A 19 -9.807 -5.861 -6.716 1.00 0.00 C ATOM 199 NZ LYS A 19 -11.147 -5.213 -6.711 1.00 0.00 N ATOM 0 H LYS A 19 -5.642 -9.128 -5.992 1.00 0.00 H new ATOM 0 HA LYS A 19 -6.838 -6.910 -7.395 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -7.668 -8.065 -5.262 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -6.353 -7.272 -4.416 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -7.741 -5.536 -4.097 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -7.563 -5.176 -5.803 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -9.539 -7.311 -5.156 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -9.956 -5.709 -4.580 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -9.077 -5.182 -7.156 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -9.836 -6.750 -7.347 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -11.416 -4.964 -7.684 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -11.849 -5.870 -6.315 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -11.114 -4.351 -6.130 1.00 0.00 H new ATOM 213 N PRO A 20 -5.143 -5.066 -7.236 1.00 0.00 N ATOM 214 CA PRO A 20 -4.120 -4.014 -7.218 1.00 0.00 C ATOM 215 C PRO A 20 -4.086 -3.265 -5.890 1.00 0.00 C ATOM 216 O PRO A 20 -5.087 -3.197 -5.178 1.00 0.00 O ATOM 217 CB PRO A 20 -4.548 -3.074 -8.350 1.00 0.00 C ATOM 218 CG PRO A 20 -6.008 -3.317 -8.517 1.00 0.00 C ATOM 219 CD PRO A 20 -6.222 -4.769 -8.197 1.00 0.00 C ATOM 0 HA PRO A 20 -3.117 -4.422 -7.344 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -4.347 -2.033 -8.097 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -4.004 -3.289 -9.270 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -6.589 -2.680 -7.850 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -6.328 -3.090 -9.534 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -7.207 -4.945 -7.764 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -6.150 -5.392 -9.088 1.00 0.00 H new ATOM 227 N CYS A 21 -2.926 -2.705 -5.563 1.00 0.00 N ATOM 228 CA CYS A 21 -2.761 -1.961 -4.320 1.00 0.00 C ATOM 229 C CYS A 21 -3.013 -0.471 -4.540 1.00 0.00 C ATOM 230 O CYS A 21 -3.230 -0.028 -5.668 1.00 0.00 O ATOM 231 CB CYS A 21 -1.358 -2.183 -3.751 1.00 0.00 C ATOM 232 SG CYS A 21 -1.338 -2.623 -1.984 1.00 0.00 S ATOM 0 H CYS A 21 -2.087 -2.752 -6.141 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.494 -2.329 -3.603 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.868 -2.975 -4.318 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.770 -1.277 -3.896 1.00 0.00 H new ATOM 237 N CYS A 22 -2.987 0.297 -3.455 1.00 0.00 N ATOM 238 CA CYS A 22 -3.219 1.736 -3.530 1.00 0.00 C ATOM 239 C CYS A 22 -1.960 2.517 -3.160 1.00 0.00 C ATOM 240 O CYS A 22 -0.864 1.959 -3.104 1.00 0.00 O ATOM 241 CB CYS A 22 -4.372 2.134 -2.604 1.00 0.00 C ATOM 242 SG CYS A 22 -5.560 3.296 -3.350 1.00 0.00 S ATOM 0 H CYS A 22 -2.808 -0.053 -2.514 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.483 1.982 -4.559 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.905 1.234 -2.298 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.959 2.583 -1.701 1.00 0.00 H new ATOM 247 N SER A 23 -2.128 3.813 -2.909 1.00 0.00 N ATOM 248 CA SER A 23 -1.010 4.676 -2.544 1.00 0.00 C ATOM 249 C SER A 23 -1.507 5.935 -1.841 1.00 0.00 C ATOM 250 O SER A 23 -2.204 6.757 -2.437 1.00 0.00 O ATOM 251 CB SER A 23 -0.204 5.056 -3.788 1.00 0.00 C ATOM 252 OG SER A 23 0.222 3.903 -4.493 1.00 0.00 O ATOM 0 H SER A 23 -3.029 4.288 -2.952 1.00 0.00 H new ATOM 0 HA SER A 23 -0.366 4.127 -1.858 1.00 0.00 H new ATOM 0 HB2 SER A 23 -0.812 5.682 -4.442 1.00 0.00 H new ATOM 0 HB3 SER A 23 0.663 5.648 -3.496 1.00 0.00 H new ATOM 0 HG SER A 23 0.200 3.127 -3.895 1.00 0.00 H new ATOM 258 N LYS A 24 -1.148 6.079 -0.569 1.00 0.00 N ATOM 259 CA LYS A 24 -1.561 7.238 0.215 1.00 0.00 C ATOM 260 C LYS A 24 -0.605 8.408 0.007 1.00 0.00 C ATOM 261 O LYS A 24 0.348 8.586 0.767 1.00 0.00 O ATOM 262 CB LYS A 24 -1.628 6.877 1.700 1.00 0.00 C ATOM 263 CG LYS A 24 -2.985 6.346 2.137 1.00 0.00 C ATOM 264 CD LYS A 24 -3.691 7.312 3.075 1.00 0.00 C ATOM 265 CE LYS A 24 -3.670 6.811 4.511 1.00 0.00 C ATOM 266 NZ LYS A 24 -4.663 5.725 4.735 1.00 0.00 N ATOM 0 H LYS A 24 -0.573 5.408 -0.060 1.00 0.00 H new ATOM 0 HA LYS A 24 -2.552 7.539 -0.125 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -0.867 6.128 1.918 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -1.385 7.760 2.291 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -3.607 6.171 1.259 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -2.857 5.384 2.634 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -3.210 8.289 3.022 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -4.723 7.447 2.751 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -2.672 6.446 4.753 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -3.879 7.640 5.188 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -4.617 5.411 5.726 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -5.618 6.080 4.528 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -4.448 4.924 4.108 1.00 0.00 H new ATOM 280 N THR A 25 -0.866 9.205 -1.025 1.00 0.00 N ATOM 281 CA THR A 25 -0.030 10.358 -1.332 1.00 0.00 C ATOM 282 C THR A 25 -0.775 11.659 -1.054 1.00 0.00 C ATOM 283 O THR A 25 -1.427 12.213 -1.940 1.00 0.00 O ATOM 284 CB THR A 25 0.417 10.313 -2.793 1.00 0.00 C ATOM 285 OG1 THR A 25 -0.703 10.317 -3.659 1.00 0.00 O ATOM 286 CG2 THR A 25 1.252 9.096 -3.126 1.00 0.00 C ATOM 0 H THR A 25 -1.651 9.072 -1.663 1.00 0.00 H new ATOM 0 HA THR A 25 0.849 10.321 -0.689 1.00 0.00 H new ATOM 0 HB THR A 25 1.030 11.203 -2.936 1.00 0.00 H new ATOM 0 HG1 THR A 25 -1.297 11.059 -3.422 1.00 0.00 H new ATOM 0 HG21 THR A 25 1.536 9.126 -4.178 1.00 0.00 H new ATOM 0 HG22 THR A 25 2.150 9.091 -2.508 1.00 0.00 H new ATOM 0 HG23 THR A 25 0.673 8.193 -2.932 1.00 0.00 H new ATOM 294 N VAL A 26 -0.674 12.144 0.179 1.00 0.00 N ATOM 295 CA VAL A 26 -1.339 13.381 0.571 1.00 0.00 C ATOM 296 C VAL A 26 -0.415 14.581 0.398 1.00 0.00 C ATOM 297 O VAL A 26 0.685 14.616 0.949 1.00 0.00 O ATOM 298 CB VAL A 26 -1.816 13.323 2.035 1.00 0.00 C ATOM 299 CG1 VAL A 26 -2.677 14.533 2.364 1.00 0.00 C ATOM 300 CG2 VAL A 26 -2.575 12.031 2.298 1.00 0.00 C ATOM 0 H VAL A 26 -0.138 11.699 0.924 1.00 0.00 H new ATOM 0 HA VAL A 26 -2.204 13.495 -0.082 1.00 0.00 H new ATOM 0 HB VAL A 26 -0.941 13.342 2.685 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -3.005 14.475 3.402 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -2.096 15.444 2.217 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -3.548 14.549 1.709 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -2.904 12.007 3.337 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -3.443 11.979 1.641 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -1.922 11.180 2.105 1.00 0.00 H new ATOM 310 N ARG A 27 -0.870 15.565 -0.372 1.00 0.00 N ATOM 311 CA ARG A 27 -0.085 16.769 -0.619 1.00 0.00 C ATOM 312 C ARG A 27 -0.048 17.658 0.620 1.00 0.00 C ATOM 313 O ARG A 27 -0.833 17.477 1.550 1.00 0.00 O ATOM 314 CB ARG A 27 -0.663 17.546 -1.803 1.00 0.00 C ATOM 315 CG ARG A 27 -0.073 17.142 -3.143 1.00 0.00 C ATOM 316 CD ARG A 27 -0.597 15.789 -3.597 1.00 0.00 C ATOM 317 NE ARG A 27 0.366 15.082 -4.436 1.00 0.00 N ATOM 318 CZ ARG A 27 0.628 15.408 -5.700 1.00 0.00 C ATOM 319 NH1 ARG A 27 0.003 16.429 -6.272 1.00 0.00 N ATOM 320 NH2 ARG A 27 1.519 14.711 -6.393 1.00 0.00 N ATOM 0 H ARG A 27 -1.778 15.552 -0.836 1.00 0.00 H new ATOM 0 HA ARG A 27 0.935 16.466 -0.856 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -1.743 17.398 -1.832 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -0.491 18.611 -1.646 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -0.315 17.897 -3.891 1.00 0.00 H new ATOM 0 HG3 ARG A 27 1.014 17.106 -3.067 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -0.833 15.180 -2.724 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -1.526 15.927 -4.150 1.00 0.00 H new ATOM 0 HE ARG A 27 0.868 14.292 -4.030 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -0.682 16.969 -5.743 1.00 0.00 H new ATOM 0 HH12 ARG A 27 0.208 16.674 -7.241 1.00 0.00 H new ATOM 0 HH21 ARG A 27 2.003 13.926 -5.957 1.00 0.00 H new ATOM 0 HH22 ARG A 27 1.720 14.960 -7.361 1.00 0.00 H new ATOM 334 N TYR A 28 0.868 18.622 0.624 1.00 0.00 N ATOM 335 CA TYR A 28 1.006 19.541 1.747 1.00 0.00 C ATOM 336 C TYR A 28 2.048 20.614 1.447 1.00 0.00 C ATOM 337 O TYR A 28 1.793 21.806 1.618 1.00 0.00 O ATOM 338 CB TYR A 28 1.395 18.778 3.014 1.00 0.00 C ATOM 339 CG TYR A 28 1.021 19.493 4.292 1.00 0.00 C ATOM 340 CD1 TYR A 28 -0.287 19.481 4.761 1.00 0.00 C ATOM 341 CD2 TYR A 28 1.975 20.182 5.030 1.00 0.00 C ATOM 342 CE1 TYR A 28 -0.633 20.134 5.928 1.00 0.00 C ATOM 343 CE2 TYR A 28 1.638 20.837 6.199 1.00 0.00 C ATOM 344 CZ TYR A 28 0.333 20.810 6.643 1.00 0.00 C ATOM 345 OH TYR A 28 -0.008 21.462 7.806 1.00 0.00 O ATOM 0 H TYR A 28 1.525 18.786 -0.138 1.00 0.00 H new ATOM 0 HA TYR A 28 0.044 20.028 1.905 1.00 0.00 H new ATOM 0 HB2 TYR A 28 0.914 17.800 3.001 1.00 0.00 H new ATOM 0 HB3 TYR A 28 2.471 18.604 3.007 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -1.046 18.952 4.204 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.998 20.206 4.684 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -1.654 20.115 6.278 1.00 0.00 H new ATOM 0 HE2 TYR A 28 2.392 21.367 6.762 1.00 0.00 H new ATOM 0 HH TYR A 28 0.788 21.887 8.188 1.00 0.00 H new ATOM 355 N GLY A 29 3.222 20.183 0.997 1.00 0.00 N ATOM 356 CA GLY A 29 4.284 21.119 0.680 1.00 0.00 C ATOM 357 C GLY A 29 5.621 20.699 1.259 1.00 0.00 C ATOM 358 O GLY A 29 5.995 21.129 2.350 1.00 0.00 O ATOM 0 H GLY A 29 3.457 19.202 0.846 1.00 0.00 H new ATOM 0 HA2 GLY A 29 4.373 21.209 -0.403 1.00 0.00 H new ATOM 0 HA3 GLY A 29 4.020 22.105 1.062 1.00 0.00 H new ATOM 362 N ASP A 30 6.342 19.857 0.527 1.00 0.00 N ATOM 363 CA ASP A 30 7.647 19.379 0.973 1.00 0.00 C ATOM 364 C ASP A 30 7.525 18.616 2.288 1.00 0.00 C ATOM 365 O ASP A 30 8.367 18.752 3.177 1.00 0.00 O ATOM 366 CB ASP A 30 8.613 20.554 1.136 1.00 0.00 C ATOM 367 CG ASP A 30 10.021 20.210 0.691 1.00 0.00 C ATOM 368 OD1 ASP A 30 10.490 19.097 1.010 1.00 0.00 O ATOM 369 OD2 ASP A 30 10.655 21.053 0.022 1.00 0.00 O ATOM 0 H ASP A 30 6.046 19.491 -0.378 1.00 0.00 H new ATOM 0 HA ASP A 30 8.038 18.699 0.216 1.00 0.00 H new ATOM 0 HB2 ASP A 30 8.249 21.403 0.557 1.00 0.00 H new ATOM 0 HB3 ASP A 30 8.631 20.864 2.181 1.00 0.00 H new ATOM 374 N SER A 31 6.474 17.811 2.405 1.00 0.00 N ATOM 375 CA SER A 31 6.243 17.025 3.611 1.00 0.00 C ATOM 376 C SER A 31 6.413 15.535 3.329 1.00 0.00 C ATOM 377 O SER A 31 6.527 15.121 2.176 1.00 0.00 O ATOM 378 CB SER A 31 4.842 17.298 4.162 1.00 0.00 C ATOM 379 OG SER A 31 4.890 18.208 5.249 1.00 0.00 O ATOM 0 H SER A 31 5.769 17.686 1.679 1.00 0.00 H new ATOM 0 HA SER A 31 6.981 17.321 4.356 1.00 0.00 H new ATOM 0 HB2 SER A 31 4.210 17.703 3.372 1.00 0.00 H new ATOM 0 HB3 SER A 31 4.387 16.362 4.487 1.00 0.00 H new ATOM 0 HG SER A 31 4.036 18.683 5.316 1.00 0.00 H new ATOM 385 N LYS A 32 6.426 14.735 4.391 1.00 0.00 N ATOM 386 CA LYS A 32 6.581 13.291 4.258 1.00 0.00 C ATOM 387 C LYS A 32 5.224 12.594 4.287 1.00 0.00 C ATOM 388 O LYS A 32 5.064 11.547 4.914 1.00 0.00 O ATOM 389 CB LYS A 32 7.476 12.749 5.376 1.00 0.00 C ATOM 390 CG LYS A 32 8.949 12.697 5.005 1.00 0.00 C ATOM 391 CD LYS A 32 9.532 14.092 4.836 1.00 0.00 C ATOM 392 CE LYS A 32 10.314 14.217 3.537 1.00 0.00 C ATOM 393 NZ LYS A 32 11.697 13.682 3.668 1.00 0.00 N ATOM 0 H LYS A 32 6.331 15.062 5.352 1.00 0.00 H new ATOM 0 HA LYS A 32 7.051 13.086 3.296 1.00 0.00 H new ATOM 0 HB2 LYS A 32 7.355 13.373 6.262 1.00 0.00 H new ATOM 0 HB3 LYS A 32 7.142 11.747 5.644 1.00 0.00 H new ATOM 0 HG2 LYS A 32 9.501 12.162 5.778 1.00 0.00 H new ATOM 0 HG3 LYS A 32 9.072 12.136 4.079 1.00 0.00 H new ATOM 0 HD2 LYS A 32 8.728 14.828 4.850 1.00 0.00 H new ATOM 0 HD3 LYS A 32 10.186 14.319 5.678 1.00 0.00 H new ATOM 0 HE2 LYS A 32 9.791 13.681 2.745 1.00 0.00 H new ATOM 0 HE3 LYS A 32 10.357 15.264 3.238 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 12.197 13.786 2.762 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 12.205 14.210 4.406 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 11.657 12.676 3.928 1.00 0.00 H new ATOM 407 N ASN A 33 4.248 13.183 3.603 1.00 0.00 N ATOM 408 CA ASN A 33 2.904 12.620 3.549 1.00 0.00 C ATOM 409 C ASN A 33 2.702 11.817 2.267 1.00 0.00 C ATOM 410 O ASN A 33 1.620 11.825 1.681 1.00 0.00 O ATOM 411 CB ASN A 33 1.858 13.734 3.640 1.00 0.00 C ATOM 412 CG ASN A 33 1.365 13.948 5.058 1.00 0.00 C ATOM 413 OD1 ASN A 33 0.365 13.363 5.475 1.00 0.00 O ATOM 414 ND2 ASN A 33 2.066 14.790 5.808 1.00 0.00 N ATOM 0 H ASN A 33 4.363 14.050 3.078 1.00 0.00 H new ATOM 0 HA ASN A 33 2.783 11.948 4.399 1.00 0.00 H new ATOM 0 HB2 ASN A 33 2.286 14.663 3.263 1.00 0.00 H new ATOM 0 HB3 ASN A 33 1.013 13.489 2.997 1.00 0.00 H new ATOM 0 HD21 ASN A 33 1.782 14.973 6.770 1.00 0.00 H new ATOM 0 HD22 ASN A 33 2.889 15.253 5.422 1.00 0.00 H new ATOM 421 N VAL A 34 3.751 11.123 1.838 1.00 0.00 N ATOM 422 CA VAL A 34 3.689 10.315 0.626 1.00 0.00 C ATOM 423 C VAL A 34 3.927 8.839 0.937 1.00 0.00 C ATOM 424 O VAL A 34 5.039 8.438 1.279 1.00 0.00 O ATOM 425 CB VAL A 34 4.718 10.788 -0.420 1.00 0.00 C ATOM 426 CG1 VAL A 34 6.136 10.655 0.118 1.00 0.00 C ATOM 427 CG2 VAL A 34 4.559 10.010 -1.719 1.00 0.00 C ATOM 0 H VAL A 34 4.654 11.104 2.312 1.00 0.00 H new ATOM 0 HA VAL A 34 2.687 10.437 0.214 1.00 0.00 H new ATOM 0 HB VAL A 34 4.532 11.842 -0.628 1.00 0.00 H new ATOM 0 HG11 VAL A 34 6.845 10.995 -0.637 1.00 0.00 H new ATOM 0 HG12 VAL A 34 6.243 11.264 1.016 1.00 0.00 H new ATOM 0 HG13 VAL A 34 6.337 9.612 0.361 1.00 0.00 H new ATOM 0 HG21 VAL A 34 5.294 10.359 -2.444 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.713 8.948 -1.528 1.00 0.00 H new ATOM 0 HG23 VAL A 34 3.556 10.166 -2.116 1.00 0.00 H new ATOM 437 N ARG A 35 2.875 8.037 0.814 1.00 0.00 N ATOM 438 CA ARG A 35 2.968 6.606 1.080 1.00 0.00 C ATOM 439 C ARG A 35 2.527 5.800 -0.138 1.00 0.00 C ATOM 440 O ARG A 35 1.508 6.103 -0.759 1.00 0.00 O ATOM 441 CB ARG A 35 2.109 6.234 2.291 1.00 0.00 C ATOM 442 CG ARG A 35 2.775 5.232 3.222 1.00 0.00 C ATOM 443 CD ARG A 35 2.977 5.809 4.614 1.00 0.00 C ATOM 444 NE ARG A 35 1.724 6.273 5.203 1.00 0.00 N ATOM 445 CZ ARG A 35 1.653 7.122 6.225 1.00 0.00 C ATOM 446 NH1 ARG A 35 2.762 7.602 6.774 1.00 0.00 N ATOM 447 NH2 ARG A 35 0.472 7.494 6.697 1.00 0.00 N ATOM 0 H ARG A 35 1.947 8.354 0.532 1.00 0.00 H new ATOM 0 HA ARG A 35 4.009 6.367 1.296 1.00 0.00 H new ATOM 0 HB2 ARG A 35 1.874 7.139 2.852 1.00 0.00 H new ATOM 0 HB3 ARG A 35 1.163 5.821 1.942 1.00 0.00 H new ATOM 0 HG2 ARG A 35 2.164 4.332 3.286 1.00 0.00 H new ATOM 0 HG3 ARG A 35 3.738 4.934 2.808 1.00 0.00 H new ATOM 0 HD2 ARG A 35 3.422 5.051 5.259 1.00 0.00 H new ATOM 0 HD3 ARG A 35 3.682 6.638 4.563 1.00 0.00 H new ATOM 0 HE ARG A 35 0.851 5.925 4.807 1.00 0.00 H new ATOM 0 HH11 ARG A 35 3.673 7.320 6.413 1.00 0.00 H new ATOM 0 HH12 ARG A 35 2.703 8.253 7.557 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -0.383 7.129 6.277 1.00 0.00 H new ATOM 0 HH22 ARG A 35 0.418 8.145 7.480 1.00 0.00 H new ATOM 461 N LYS A 36 3.302 4.775 -0.477 1.00 0.00 N ATOM 462 CA LYS A 36 2.991 3.931 -1.624 1.00 0.00 C ATOM 463 C LYS A 36 2.808 2.476 -1.201 1.00 0.00 C ATOM 464 O LYS A 36 3.769 1.798 -0.842 1.00 0.00 O ATOM 465 CB LYS A 36 4.099 4.032 -2.675 1.00 0.00 C ATOM 466 CG LYS A 36 3.836 3.199 -3.919 1.00 0.00 C ATOM 467 CD LYS A 36 4.504 3.802 -5.144 1.00 0.00 C ATOM 468 CE LYS A 36 4.291 2.936 -6.376 1.00 0.00 C ATOM 469 NZ LYS A 36 5.351 3.156 -7.399 1.00 0.00 N ATOM 0 H LYS A 36 4.149 4.509 0.026 1.00 0.00 H new ATOM 0 HA LYS A 36 2.055 4.284 -2.056 1.00 0.00 H new ATOM 0 HB2 LYS A 36 4.219 5.076 -2.966 1.00 0.00 H new ATOM 0 HB3 LYS A 36 5.042 3.715 -2.229 1.00 0.00 H new ATOM 0 HG2 LYS A 36 4.205 2.185 -3.764 1.00 0.00 H new ATOM 0 HG3 LYS A 36 2.762 3.125 -4.088 1.00 0.00 H new ATOM 0 HD2 LYS A 36 4.103 4.799 -5.325 1.00 0.00 H new ATOM 0 HD3 LYS A 36 5.572 3.917 -4.958 1.00 0.00 H new ATOM 0 HE2 LYS A 36 4.280 1.886 -6.084 1.00 0.00 H new ATOM 0 HE3 LYS A 36 3.316 3.156 -6.810 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 5.170 2.548 -8.223 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 5.345 4.153 -7.696 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 6.279 2.922 -6.993 1.00 0.00 H new ATOM 483 N PHE A 37 1.567 2.004 -1.253 1.00 0.00 N ATOM 484 CA PHE A 37 1.255 0.629 -0.883 1.00 0.00 C ATOM 485 C PHE A 37 1.548 -0.317 -2.043 1.00 0.00 C ATOM 486 O PHE A 37 1.250 -0.007 -3.197 1.00 0.00 O ATOM 487 CB PHE A 37 -0.213 0.511 -0.469 1.00 0.00 C ATOM 488 CG PHE A 37 -0.444 0.702 1.002 1.00 0.00 C ATOM 489 CD1 PHE A 37 -0.330 -0.364 1.881 1.00 0.00 C ATOM 490 CD2 PHE A 37 -0.780 1.949 1.507 1.00 0.00 C ATOM 491 CE1 PHE A 37 -0.547 -0.190 3.234 1.00 0.00 C ATOM 492 CE2 PHE A 37 -0.997 2.129 2.859 1.00 0.00 C ATOM 493 CZ PHE A 37 -0.880 1.058 3.725 1.00 0.00 C ATOM 0 H PHE A 37 0.760 2.554 -1.548 1.00 0.00 H new ATOM 0 HA PHE A 37 1.884 0.350 -0.038 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -0.796 1.250 -1.018 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -0.586 -0.471 -0.762 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -0.069 -1.342 1.504 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -0.873 2.789 0.835 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -0.456 -1.029 3.908 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -1.258 3.106 3.239 1.00 0.00 H new ATOM 0 HZ PHE A 37 -1.048 1.196 4.783 1.00 0.00 H new ATOM 503 N ILE A 38 2.138 -1.468 -1.735 1.00 0.00 N ATOM 504 CA ILE A 38 2.474 -2.450 -2.760 1.00 0.00 C ATOM 505 C ILE A 38 2.070 -3.858 -2.338 1.00 0.00 C ATOM 506 O ILE A 38 1.563 -4.066 -1.236 1.00 0.00 O ATOM 507 CB ILE A 38 3.983 -2.435 -3.067 1.00 0.00 C ATOM 508 CG1 ILE A 38 4.786 -2.673 -1.787 1.00 0.00 C ATOM 509 CG2 ILE A 38 4.380 -1.115 -3.713 1.00 0.00 C ATOM 510 CD1 ILE A 38 5.584 -3.956 -1.798 1.00 0.00 C ATOM 0 H ILE A 38 2.393 -1.743 -0.786 1.00 0.00 H new ATOM 0 HA ILE A 38 1.918 -2.174 -3.656 1.00 0.00 H new ATOM 0 HB ILE A 38 4.205 -3.239 -3.768 1.00 0.00 H new ATOM 0 HG12 ILE A 38 5.466 -1.835 -1.634 1.00 0.00 H new ATOM 0 HG13 ILE A 38 4.103 -2.688 -0.938 1.00 0.00 H new ATOM 0 HG21 ILE A 38 5.449 -1.120 -3.924 1.00 0.00 H new ATOM 0 HG22 ILE A 38 3.827 -0.985 -4.643 1.00 0.00 H new ATOM 0 HG23 ILE A 38 4.148 -0.294 -3.035 1.00 0.00 H new ATOM 0 HD11 ILE A 38 6.126 -4.055 -0.858 1.00 0.00 H new ATOM 0 HD12 ILE A 38 4.909 -4.803 -1.919 1.00 0.00 H new ATOM 0 HD13 ILE A 38 6.293 -3.936 -2.626 1.00 0.00 H new ATOM 522 N CYS A 39 2.303 -4.821 -3.224 1.00 0.00 N ATOM 523 CA CYS A 39 1.967 -6.213 -2.951 1.00 0.00 C ATOM 524 C CYS A 39 3.220 -7.012 -2.602 1.00 0.00 C ATOM 525 O CYS A 39 4.155 -7.098 -3.397 1.00 0.00 O ATOM 526 CB CYS A 39 1.268 -6.837 -4.162 1.00 0.00 C ATOM 527 SG CYS A 39 0.871 -8.605 -3.969 1.00 0.00 S ATOM 0 H CYS A 39 2.724 -4.662 -4.139 1.00 0.00 H new ATOM 0 HA CYS A 39 1.290 -6.240 -2.097 1.00 0.00 H new ATOM 0 HB2 CYS A 39 0.346 -6.289 -4.357 1.00 0.00 H new ATOM 0 HB3 CYS A 39 1.904 -6.713 -5.038 1.00 0.00 H new ATOM 532 N ASP A 40 3.231 -7.593 -1.407 1.00 0.00 N ATOM 533 CA ASP A 40 4.370 -8.384 -0.954 1.00 0.00 C ATOM 534 C ASP A 40 4.062 -9.876 -1.034 1.00 0.00 C ATOM 535 O ASP A 40 3.501 -10.455 -0.104 1.00 0.00 O ATOM 536 CB ASP A 40 4.741 -8.005 0.482 1.00 0.00 C ATOM 537 CG ASP A 40 6.129 -8.480 0.864 1.00 0.00 C ATOM 538 OD1 ASP A 40 7.073 -8.246 0.079 1.00 0.00 O ATOM 539 OD2 ASP A 40 6.273 -9.084 1.948 1.00 0.00 O ATOM 0 H ASP A 40 2.466 -7.531 -0.736 1.00 0.00 H new ATOM 0 HA ASP A 40 5.214 -8.169 -1.610 1.00 0.00 H new ATOM 0 HB2 ASP A 40 4.686 -6.922 0.595 1.00 0.00 H new ATOM 0 HB3 ASP A 40 4.011 -8.434 1.168 1.00 0.00 H new ATOM 544 N ARG A 41 4.433 -10.491 -2.152 1.00 0.00 N ATOM 545 CA ARG A 41 4.197 -11.916 -2.357 1.00 0.00 C ATOM 546 C ARG A 41 5.465 -12.725 -2.096 1.00 0.00 C ATOM 547 O ARG A 41 5.621 -13.833 -2.608 1.00 0.00 O ATOM 548 CB ARG A 41 3.701 -12.171 -3.781 1.00 0.00 C ATOM 549 CG ARG A 41 2.604 -13.221 -3.864 1.00 0.00 C ATOM 550 CD ARG A 41 3.130 -14.537 -4.416 1.00 0.00 C ATOM 551 NE ARG A 41 2.112 -15.257 -5.178 1.00 0.00 N ATOM 552 CZ ARG A 41 2.329 -16.416 -5.794 1.00 0.00 C ATOM 553 NH1 ARG A 41 3.525 -16.991 -5.741 1.00 0.00 N ATOM 554 NH2 ARG A 41 1.347 -17.004 -6.465 1.00 0.00 N ATOM 0 H ARG A 41 4.899 -10.025 -2.931 1.00 0.00 H new ATOM 0 HA ARG A 41 3.433 -12.236 -1.648 1.00 0.00 H new ATOM 0 HB2 ARG A 41 3.330 -11.236 -4.201 1.00 0.00 H new ATOM 0 HB3 ARG A 41 4.542 -12.486 -4.399 1.00 0.00 H new ATOM 0 HG2 ARG A 41 2.180 -13.385 -2.873 1.00 0.00 H new ATOM 0 HG3 ARG A 41 1.797 -12.856 -4.499 1.00 0.00 H new ATOM 0 HD2 ARG A 41 3.992 -14.344 -5.055 1.00 0.00 H new ATOM 0 HD3 ARG A 41 3.477 -15.162 -3.593 1.00 0.00 H new ATOM 0 HE ARG A 41 1.180 -14.847 -5.241 1.00 0.00 H new ATOM 0 HH11 ARG A 41 4.283 -16.544 -5.226 1.00 0.00 H new ATOM 0 HH12 ARG A 41 3.685 -17.880 -6.215 1.00 0.00 H new ATOM 0 HH21 ARG A 41 0.426 -16.567 -6.508 1.00 0.00 H new ATOM 0 HH22 ARG A 41 1.513 -17.893 -6.937 1.00 0.00 H new ATOM 568 N ASP A 42 6.368 -12.165 -1.297 1.00 0.00 N ATOM 569 CA ASP A 42 7.620 -12.836 -0.970 1.00 0.00 C ATOM 570 C ASP A 42 7.663 -13.219 0.505 1.00 0.00 C ATOM 571 O ASP A 42 7.935 -14.368 0.850 1.00 0.00 O ATOM 572 CB ASP A 42 8.809 -11.935 -1.310 1.00 0.00 C ATOM 573 CG ASP A 42 9.318 -12.158 -2.722 1.00 0.00 C ATOM 574 OD1 ASP A 42 8.555 -11.897 -3.675 1.00 0.00 O ATOM 575 OD2 ASP A 42 10.479 -12.593 -2.872 1.00 0.00 O ATOM 0 H ASP A 42 6.255 -11.248 -0.864 1.00 0.00 H new ATOM 0 HA ASP A 42 7.681 -13.747 -1.565 1.00 0.00 H new ATOM 0 HB2 ASP A 42 8.516 -10.892 -1.193 1.00 0.00 H new ATOM 0 HB3 ASP A 42 9.617 -12.121 -0.602 1.00 0.00 H new ATOM 580 N GLY A 43 7.394 -12.249 1.371 1.00 0.00 N ATOM 581 CA GLY A 43 7.407 -12.504 2.799 1.00 0.00 C ATOM 582 C GLY A 43 6.283 -13.426 3.233 1.00 0.00 C ATOM 583 O GLY A 43 6.526 -14.559 3.650 1.00 0.00 O ATOM 0 H GLY A 43 7.167 -11.290 1.109 1.00 0.00 H new ATOM 0 HA2 GLY A 43 8.364 -12.946 3.078 1.00 0.00 H new ATOM 0 HA3 GLY A 43 7.325 -11.558 3.335 1.00 0.00 H new ATOM 587 N GLU A 44 5.050 -12.940 3.135 1.00 0.00 N ATOM 588 CA GLU A 44 3.885 -13.728 3.518 1.00 0.00 C ATOM 589 C GLU A 44 2.860 -13.766 2.389 1.00 0.00 C ATOM 590 O GLU A 44 2.333 -14.826 2.052 1.00 0.00 O ATOM 591 CB GLU A 44 3.248 -13.150 4.785 1.00 0.00 C ATOM 592 CG GLU A 44 3.644 -13.886 6.055 1.00 0.00 C ATOM 593 CD GLU A 44 2.555 -13.858 7.109 1.00 0.00 C ATOM 594 OE1 GLU A 44 2.542 -12.911 7.924 1.00 0.00 O ATOM 595 OE2 GLU A 44 1.715 -14.780 7.119 1.00 0.00 O ATOM 0 H GLU A 44 4.832 -12.004 2.793 1.00 0.00 H new ATOM 0 HA GLU A 44 4.215 -14.747 3.718 1.00 0.00 H new ATOM 0 HB2 GLU A 44 3.532 -12.102 4.879 1.00 0.00 H new ATOM 0 HB3 GLU A 44 2.163 -13.178 4.682 1.00 0.00 H new ATOM 0 HG2 GLU A 44 3.882 -14.921 5.811 1.00 0.00 H new ATOM 0 HG3 GLU A 44 4.550 -13.438 6.462 1.00 0.00 H new ATOM 602 N GLY A 45 2.582 -12.603 1.809 1.00 0.00 N ATOM 603 CA GLY A 45 1.619 -12.526 0.726 1.00 0.00 C ATOM 604 C GLY A 45 0.497 -11.548 1.013 1.00 0.00 C ATOM 605 O GLY A 45 -0.680 -11.899 0.921 1.00 0.00 O ATOM 0 H GLY A 45 3.006 -11.713 2.069 1.00 0.00 H new ATOM 0 HA2 GLY A 45 2.130 -12.228 -0.190 1.00 0.00 H new ATOM 0 HA3 GLY A 45 1.197 -13.515 0.548 1.00 0.00 H new ATOM 609 N VAL A 46 0.859 -10.318 1.365 1.00 0.00 N ATOM 610 CA VAL A 46 -0.129 -9.291 1.666 1.00 0.00 C ATOM 611 C VAL A 46 0.324 -7.922 1.175 1.00 0.00 C ATOM 612 O VAL A 46 1.518 -7.672 1.010 1.00 0.00 O ATOM 613 CB VAL A 46 -0.409 -9.204 3.180 1.00 0.00 C ATOM 614 CG1 VAL A 46 -1.188 -10.422 3.652 1.00 0.00 C ATOM 615 CG2 VAL A 46 0.891 -9.054 3.955 1.00 0.00 C ATOM 0 H VAL A 46 1.828 -10.010 1.448 1.00 0.00 H new ATOM 0 HA VAL A 46 -1.042 -9.579 1.145 1.00 0.00 H new ATOM 0 HB VAL A 46 -1.019 -8.321 3.368 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -1.375 -10.342 4.723 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -2.138 -10.475 3.120 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -0.610 -11.324 3.452 1.00 0.00 H new ATOM 0 HG21 VAL A 46 0.674 -8.994 5.021 1.00 0.00 H new ATOM 0 HG22 VAL A 46 1.531 -9.915 3.763 1.00 0.00 H new ATOM 0 HG23 VAL A 46 1.401 -8.145 3.637 1.00 0.00 H new ATOM 625 N CYS A 47 -0.640 -7.033 0.955 1.00 0.00 N ATOM 626 CA CYS A 47 -0.345 -5.683 0.497 1.00 0.00 C ATOM 627 C CYS A 47 0.020 -4.796 1.681 1.00 0.00 C ATOM 628 O CYS A 47 -0.795 -4.585 2.579 1.00 0.00 O ATOM 629 CB CYS A 47 -1.549 -5.100 -0.250 1.00 0.00 C ATOM 630 SG CYS A 47 -1.203 -4.649 -1.982 1.00 0.00 S ATOM 0 H CYS A 47 -1.633 -7.225 1.087 1.00 0.00 H new ATOM 0 HA CYS A 47 0.503 -5.723 -0.187 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -2.362 -5.826 -0.230 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -1.899 -4.215 0.282 1.00 0.00 H new ATOM 635 N VAL A 48 1.252 -4.293 1.681 1.00 0.00 N ATOM 636 CA VAL A 48 1.733 -3.438 2.762 1.00 0.00 C ATOM 637 C VAL A 48 2.343 -2.146 2.217 1.00 0.00 C ATOM 638 O VAL A 48 2.622 -2.037 1.023 1.00 0.00 O ATOM 639 CB VAL A 48 2.784 -4.171 3.619 1.00 0.00 C ATOM 640 CG1 VAL A 48 2.164 -5.376 4.309 1.00 0.00 C ATOM 641 CG2 VAL A 48 3.973 -4.588 2.767 1.00 0.00 C ATOM 0 H VAL A 48 1.936 -4.463 0.943 1.00 0.00 H new ATOM 0 HA VAL A 48 0.872 -3.190 3.382 1.00 0.00 H new ATOM 0 HB VAL A 48 3.141 -3.485 4.387 1.00 0.00 H new ATOM 0 HG11 VAL A 48 2.921 -5.881 4.909 1.00 0.00 H new ATOM 0 HG12 VAL A 48 1.349 -5.047 4.954 1.00 0.00 H new ATOM 0 HG13 VAL A 48 1.777 -6.065 3.559 1.00 0.00 H new ATOM 0 HG21 VAL A 48 4.704 -5.104 3.390 1.00 0.00 H new ATOM 0 HG22 VAL A 48 3.636 -5.256 1.974 1.00 0.00 H new ATOM 0 HG23 VAL A 48 4.432 -3.704 2.326 1.00 0.00 H new ATOM 651 N PRO A 49 2.557 -1.143 3.091 1.00 0.00 N ATOM 652 CA PRO A 49 3.134 0.146 2.689 1.00 0.00 C ATOM 653 C PRO A 49 4.510 -0.004 2.049 1.00 0.00 C ATOM 654 O PRO A 49 5.138 -1.059 2.143 1.00 0.00 O ATOM 655 CB PRO A 49 3.246 0.923 4.005 1.00 0.00 C ATOM 656 CG PRO A 49 2.276 0.266 4.926 1.00 0.00 C ATOM 657 CD PRO A 49 2.252 -1.183 4.532 1.00 0.00 C ATOM 0 HA PRO A 49 2.520 0.641 1.937 1.00 0.00 H new ATOM 0 HB2 PRO A 49 4.260 0.880 4.404 1.00 0.00 H new ATOM 0 HB3 PRO A 49 3.004 1.976 3.863 1.00 0.00 H new ATOM 0 HG2 PRO A 49 2.583 0.383 5.965 1.00 0.00 H new ATOM 0 HG3 PRO A 49 1.286 0.712 4.834 1.00 0.00 H new ATOM 0 HD2 PRO A 49 2.991 -1.763 5.084 1.00 0.00 H new ATOM 0 HD3 PRO A 49 1.280 -1.637 4.726 1.00 0.00 H new ATOM 665 N PHE A 50 4.973 1.060 1.400 1.00 0.00 N ATOM 666 CA PHE A 50 6.275 1.051 0.745 1.00 0.00 C ATOM 667 C PHE A 50 6.777 2.474 0.513 1.00 0.00 C ATOM 668 O PHE A 50 6.017 3.436 0.629 1.00 0.00 O ATOM 669 CB PHE A 50 6.197 0.300 -0.584 1.00 0.00 C ATOM 670 CG PHE A 50 7.323 -0.672 -0.792 1.00 0.00 C ATOM 671 CD1 PHE A 50 7.656 -1.590 0.191 1.00 0.00 C ATOM 672 CD2 PHE A 50 8.048 -0.668 -1.973 1.00 0.00 C ATOM 673 CE1 PHE A 50 8.691 -2.486 0.000 1.00 0.00 C ATOM 674 CE2 PHE A 50 9.085 -1.562 -2.169 1.00 0.00 C ATOM 675 CZ PHE A 50 9.407 -2.471 -1.180 1.00 0.00 C ATOM 0 H PHE A 50 4.465 1.940 1.314 1.00 0.00 H new ATOM 0 HA PHE A 50 6.980 0.539 1.400 1.00 0.00 H new ATOM 0 HB2 PHE A 50 5.250 -0.238 -0.633 1.00 0.00 H new ATOM 0 HB3 PHE A 50 6.196 1.022 -1.400 1.00 0.00 H new ATOM 0 HD1 PHE A 50 7.100 -1.606 1.117 1.00 0.00 H new ATOM 0 HD2 PHE A 50 7.801 0.041 -2.749 1.00 0.00 H new ATOM 0 HE1 PHE A 50 8.939 -3.197 0.774 1.00 0.00 H new ATOM 0 HE2 PHE A 50 9.642 -1.549 -3.094 1.00 0.00 H new ATOM 0 HZ PHE A 50 10.218 -3.169 -1.330 1.00 0.00 H new ATOM 685 N ASP A 51 8.059 2.598 0.183 1.00 0.00 N ATOM 686 CA ASP A 51 8.660 3.904 -0.068 1.00 0.00 C ATOM 687 C ASP A 51 8.526 4.810 1.152 1.00 0.00 C ATOM 688 O ASP A 51 7.545 5.538 1.292 1.00 0.00 O ATOM 689 CB ASP A 51 8.005 4.564 -1.282 1.00 0.00 C ATOM 690 CG ASP A 51 8.680 4.180 -2.584 1.00 0.00 C ATOM 691 OD1 ASP A 51 9.301 3.097 -2.634 1.00 0.00 O ATOM 692 OD2 ASP A 51 8.588 4.961 -3.554 1.00 0.00 O ATOM 0 H ASP A 51 8.701 1.812 0.083 1.00 0.00 H new ATOM 0 HA ASP A 51 9.720 3.755 -0.271 1.00 0.00 H new ATOM 0 HB2 ASP A 51 6.954 4.279 -1.323 1.00 0.00 H new ATOM 0 HB3 ASP A 51 8.038 5.647 -1.165 1.00 0.00 H new ATOM 697 N GLY A 52 9.520 4.758 2.033 1.00 0.00 N ATOM 698 CA GLY A 52 9.494 5.579 3.229 1.00 0.00 C ATOM 699 C GLY A 52 8.428 5.137 4.212 1.00 0.00 C ATOM 700 O GLY A 52 7.693 4.184 3.954 1.00 0.00 O ATOM 0 H GLY A 52 10.343 4.162 1.940 1.00 0.00 H new ATOM 0 HA2 GLY A 52 10.469 5.540 3.714 1.00 0.00 H new ATOM 0 HA3 GLY A 52 9.318 6.618 2.949 1.00 0.00 H new TER 704 GLY A 52