USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=9 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 Set 1.1: A 25 THR OG1 : rot 142:sc= 0.113 USER MOD Set 1.2: A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 20:sc= 0.554 USER MOD Single : A 10 HIS : no HD1:sc= -0.571 K(o=-0.57,f=-1.3) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -0.0718 X(o=-0.072,f=-0.072) USER MOD Single : A 13 LYS NZ :NH3+ -170:sc= -0.0257 (180deg=-0.112) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 170:sc= -0.0986 USER MOD Single : A 24 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.136) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN :FLIP amide:sc= -0.679 F(o=-1.5,f=-0.68) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 6 -10.678 -0.734 -6.554 1.00 0.00 N ATOM 2 CA THR A 6 -9.844 0.179 -7.381 1.00 0.00 C ATOM 3 C THR A 6 -8.552 0.549 -6.660 1.00 0.00 C ATOM 4 O THR A 6 -7.527 0.801 -7.292 1.00 0.00 O ATOM 5 CB THR A 6 -10.656 1.438 -7.687 1.00 0.00 C ATOM 6 OG1 THR A 6 -12.025 1.122 -7.867 1.00 0.00 O ATOM 7 CG2 THR A 6 -10.186 2.165 -8.928 1.00 0.00 C ATOM 0 HA THR A 6 -9.571 -0.327 -8.307 1.00 0.00 H new ATOM 0 HB THR A 6 -10.512 2.090 -6.826 1.00 0.00 H new ATOM 0 HG1 THR A 6 -12.216 0.251 -7.460 1.00 0.00 H new ATOM 0 HG21 THR A 6 -10.804 3.048 -9.088 1.00 0.00 H new ATOM 0 HG22 THR A 6 -9.147 2.467 -8.801 1.00 0.00 H new ATOM 0 HG23 THR A 6 -10.268 1.503 -9.790 1.00 0.00 H new ATOM 15 N CYS A 7 -8.608 0.579 -5.331 1.00 0.00 N ATOM 16 CA CYS A 7 -7.442 0.920 -4.525 1.00 0.00 C ATOM 17 C CYS A 7 -7.476 0.198 -3.185 1.00 0.00 C ATOM 18 O CYS A 7 -8.485 0.207 -2.482 1.00 0.00 O ATOM 19 CB CYS A 7 -7.369 2.431 -4.303 1.00 0.00 C ATOM 20 SG CYS A 7 -7.157 3.397 -5.833 1.00 0.00 S ATOM 0 H CYS A 7 -9.448 0.371 -4.791 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.553 0.598 -5.067 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -8.280 2.758 -3.802 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -6.540 2.649 -3.630 1.00 0.00 H new ATOM 25 N ILE A 8 -6.359 -0.430 -2.851 1.00 0.00 N ATOM 26 CA ILE A 8 -6.232 -1.170 -1.612 1.00 0.00 C ATOM 27 C ILE A 8 -5.964 -0.230 -0.435 1.00 0.00 C ATOM 28 O ILE A 8 -5.590 0.927 -0.624 1.00 0.00 O ATOM 29 CB ILE A 8 -5.098 -2.215 -1.740 1.00 0.00 C ATOM 30 CG1 ILE A 8 -5.628 -3.611 -1.428 1.00 0.00 C ATOM 31 CG2 ILE A 8 -3.913 -1.869 -0.850 1.00 0.00 C ATOM 32 CD1 ILE A 8 -5.455 -4.586 -2.572 1.00 0.00 C ATOM 0 H ILE A 8 -5.520 -0.439 -3.431 1.00 0.00 H new ATOM 0 HA ILE A 8 -7.173 -1.686 -1.419 1.00 0.00 H new ATOM 0 HB ILE A 8 -4.742 -2.200 -2.770 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -5.114 -3.999 -0.548 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -6.686 -3.542 -1.175 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -3.137 -2.625 -0.967 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -3.516 -0.895 -1.135 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -4.236 -1.839 0.191 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -5.853 -5.559 -2.284 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -5.992 -4.219 -3.447 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -4.396 -4.683 -2.810 1.00 0.00 H new ATOM 44 N GLY A 9 -6.160 -0.738 0.777 1.00 0.00 N ATOM 45 CA GLY A 9 -5.936 0.066 1.964 1.00 0.00 C ATOM 46 C GLY A 9 -4.551 -0.135 2.547 1.00 0.00 C ATOM 47 O GLY A 9 -3.615 0.589 2.207 1.00 0.00 O ATOM 0 H GLY A 9 -6.470 -1.693 0.959 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -6.074 1.119 1.717 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.684 -0.186 2.716 1.00 0.00 H new ATOM 51 N HIS A 10 -4.419 -1.120 3.430 1.00 0.00 N ATOM 52 CA HIS A 10 -3.139 -1.415 4.063 1.00 0.00 C ATOM 53 C HIS A 10 -3.098 -2.856 4.562 1.00 0.00 C ATOM 54 O HIS A 10 -3.990 -3.299 5.284 1.00 0.00 O ATOM 55 CB HIS A 10 -2.888 -0.454 5.227 1.00 0.00 C ATOM 56 CG HIS A 10 -3.891 -0.577 6.332 1.00 0.00 C ATOM 57 ND1 HIS A 10 -5.253 -0.514 6.123 1.00 0.00 N ATOM 58 CD2 HIS A 10 -3.725 -0.763 7.663 1.00 0.00 C ATOM 59 CE1 HIS A 10 -5.881 -0.655 7.276 1.00 0.00 C ATOM 60 NE2 HIS A 10 -4.977 -0.808 8.226 1.00 0.00 N ATOM 0 H HIS A 10 -5.184 -1.728 3.723 1.00 0.00 H new ATOM 0 HA HIS A 10 -2.355 -1.285 3.317 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -1.892 -0.637 5.630 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -2.897 0.569 4.851 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -2.784 -0.858 8.184 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -6.952 -0.647 7.418 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -5.176 -0.939 9.218 1.00 0.00 H new ATOM 69 N TYR A 11 -2.056 -3.583 4.170 1.00 0.00 N ATOM 70 CA TYR A 11 -1.899 -4.974 4.578 1.00 0.00 C ATOM 71 C TYR A 11 -3.065 -5.821 4.078 1.00 0.00 C ATOM 72 O TYR A 11 -3.825 -6.382 4.870 1.00 0.00 O ATOM 73 CB TYR A 11 -1.790 -5.072 6.100 1.00 0.00 C ATOM 74 CG TYR A 11 -0.505 -4.494 6.649 1.00 0.00 C ATOM 75 CD1 TYR A 11 -0.307 -3.121 6.702 1.00 0.00 C ATOM 76 CD2 TYR A 11 0.509 -5.322 7.111 1.00 0.00 C ATOM 77 CE1 TYR A 11 0.866 -2.587 7.200 1.00 0.00 C ATOM 78 CE2 TYR A 11 1.686 -4.797 7.611 1.00 0.00 C ATOM 79 CZ TYR A 11 1.859 -3.430 7.654 1.00 0.00 C ATOM 80 OH TYR A 11 3.029 -2.904 8.152 1.00 0.00 O ATOM 0 H TYR A 11 -1.309 -3.232 3.571 1.00 0.00 H new ATOM 0 HA TYR A 11 -0.981 -5.358 4.133 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -2.635 -4.553 6.551 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.864 -6.119 6.395 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.083 -2.459 6.348 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.376 -6.393 7.079 1.00 0.00 H new ATOM 0 HE1 TYR A 11 1.005 -1.516 7.234 1.00 0.00 H new ATOM 0 HE2 TYR A 11 2.466 -5.454 7.966 1.00 0.00 H new ATOM 0 HH TYR A 11 3.623 -3.632 8.430 1.00 0.00 H new ATOM 90 N GLN A 12 -3.200 -5.908 2.760 1.00 0.00 N ATOM 91 CA GLN A 12 -4.273 -6.687 2.151 1.00 0.00 C ATOM 92 C GLN A 12 -3.736 -7.990 1.570 1.00 0.00 C ATOM 93 O GLN A 12 -2.617 -8.038 1.061 1.00 0.00 O ATOM 94 CB GLN A 12 -4.964 -5.873 1.057 1.00 0.00 C ATOM 95 CG GLN A 12 -6.365 -6.363 0.727 1.00 0.00 C ATOM 96 CD GLN A 12 -7.367 -6.039 1.818 1.00 0.00 C ATOM 97 OE1 GLN A 12 -7.798 -6.919 2.563 1.00 0.00 O ATOM 98 NE2 GLN A 12 -7.743 -4.769 1.917 1.00 0.00 N ATOM 0 H GLN A 12 -2.580 -5.449 2.092 1.00 0.00 H new ATOM 0 HA GLN A 12 -4.999 -6.929 2.927 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -5.017 -4.830 1.370 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -4.355 -5.904 0.153 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -6.693 -5.911 -0.209 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -6.341 -7.441 0.569 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -7.360 -4.072 1.278 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -8.415 -4.490 2.632 1.00 0.00 H new ATOM 107 N LYS A 13 -4.540 -9.045 1.646 1.00 0.00 N ATOM 108 CA LYS A 13 -4.141 -10.347 1.125 1.00 0.00 C ATOM 109 C LYS A 13 -4.325 -10.405 -0.388 1.00 0.00 C ATOM 110 O LYS A 13 -5.445 -10.322 -0.891 1.00 0.00 O ATOM 111 CB LYS A 13 -4.950 -11.460 1.794 1.00 0.00 C ATOM 112 CG LYS A 13 -4.126 -12.691 2.134 1.00 0.00 C ATOM 113 CD LYS A 13 -4.965 -13.957 2.076 1.00 0.00 C ATOM 114 CE LYS A 13 -4.238 -15.140 2.696 1.00 0.00 C ATOM 115 NZ LYS A 13 -3.858 -16.155 1.676 1.00 0.00 N ATOM 0 H LYS A 13 -5.471 -9.024 2.063 1.00 0.00 H new ATOM 0 HA LYS A 13 -3.085 -10.493 1.351 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -5.401 -11.071 2.707 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -5.767 -11.751 1.134 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -3.291 -12.775 1.438 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.700 -12.581 3.131 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -5.907 -13.794 2.599 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -5.211 -14.184 1.039 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -3.343 -14.788 3.209 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -4.875 -15.603 3.449 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -3.520 -17.016 2.152 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -4.686 -16.386 1.090 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -3.102 -15.774 1.072 1.00 0.00 H new ATOM 129 N CYS A 14 -3.217 -10.549 -1.109 1.00 0.00 N ATOM 130 CA CYS A 14 -3.256 -10.618 -2.565 1.00 0.00 C ATOM 131 C CYS A 14 -2.617 -11.907 -3.068 1.00 0.00 C ATOM 132 O CYS A 14 -2.029 -11.940 -4.150 1.00 0.00 O ATOM 133 CB CYS A 14 -2.541 -9.408 -3.173 1.00 0.00 C ATOM 134 SG CYS A 14 -0.779 -9.281 -2.726 1.00 0.00 S ATOM 0 H CYS A 14 -2.282 -10.620 -0.708 1.00 0.00 H new ATOM 0 HA CYS A 14 -4.301 -10.609 -2.876 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.626 -9.457 -4.259 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -3.052 -8.500 -2.854 1.00 0.00 H new ATOM 139 N VAL A 15 -2.735 -12.970 -2.278 1.00 0.00 N ATOM 140 CA VAL A 15 -2.170 -14.261 -2.647 1.00 0.00 C ATOM 141 C VAL A 15 -3.055 -14.977 -3.660 1.00 0.00 C ATOM 142 O VAL A 15 -2.603 -15.344 -4.745 1.00 0.00 O ATOM 143 CB VAL A 15 -1.983 -15.166 -1.414 1.00 0.00 C ATOM 144 CG1 VAL A 15 -1.211 -16.423 -1.787 1.00 0.00 C ATOM 145 CG2 VAL A 15 -1.277 -14.411 -0.299 1.00 0.00 C ATOM 0 H VAL A 15 -3.217 -12.962 -1.379 1.00 0.00 H new ATOM 0 HA VAL A 15 -1.196 -14.064 -3.094 1.00 0.00 H new ATOM 0 HB VAL A 15 -2.967 -15.464 -1.053 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -1.088 -17.050 -0.904 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -1.760 -16.974 -2.550 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -0.230 -16.146 -2.174 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -1.154 -15.067 0.563 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -0.298 -14.081 -0.646 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -1.872 -13.544 -0.013 1.00 0.00 H new ATOM 155 N ASN A 16 -4.320 -15.171 -3.300 1.00 0.00 N ATOM 156 CA ASN A 16 -5.270 -15.840 -4.180 1.00 0.00 C ATOM 157 C ASN A 16 -6.120 -14.823 -4.938 1.00 0.00 C ATOM 158 O ASN A 16 -6.624 -15.108 -6.025 1.00 0.00 O ATOM 159 CB ASN A 16 -6.172 -16.778 -3.373 1.00 0.00 C ATOM 160 CG ASN A 16 -5.721 -18.224 -3.455 1.00 0.00 C ATOM 161 OD1 ASN A 16 -6.384 -19.058 -4.072 1.00 0.00 O ATOM 162 ND2 ASN A 16 -4.589 -18.527 -2.830 1.00 0.00 N ATOM 0 H ASN A 16 -4.710 -14.874 -2.405 1.00 0.00 H new ATOM 0 HA ASN A 16 -4.705 -16.426 -4.905 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -6.181 -16.461 -2.330 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -7.196 -16.698 -3.739 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -4.236 -19.484 -2.849 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -4.072 -17.803 -2.331 1.00 0.00 H new ATOM 169 N ALA A 17 -6.274 -13.636 -4.358 1.00 0.00 N ATOM 170 CA ALA A 17 -7.061 -12.578 -4.979 1.00 0.00 C ATOM 171 C ALA A 17 -6.260 -11.285 -5.076 1.00 0.00 C ATOM 172 O ALA A 17 -6.238 -10.485 -4.140 1.00 0.00 O ATOM 173 CB ALA A 17 -8.345 -12.348 -4.197 1.00 0.00 C ATOM 0 H ALA A 17 -5.864 -13.384 -3.459 1.00 0.00 H new ATOM 0 HA ALA A 17 -7.316 -12.894 -5.991 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -8.923 -11.555 -4.672 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -8.932 -13.266 -4.183 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -8.102 -12.057 -3.175 1.00 0.00 H new ATOM 179 N ASP A 18 -5.600 -11.087 -6.212 1.00 0.00 N ATOM 180 CA ASP A 18 -4.795 -9.891 -6.432 1.00 0.00 C ATOM 181 C ASP A 18 -5.677 -8.692 -6.764 1.00 0.00 C ATOM 182 O ASP A 18 -6.686 -8.825 -7.456 1.00 0.00 O ATOM 183 CB ASP A 18 -3.789 -10.128 -7.560 1.00 0.00 C ATOM 184 CG ASP A 18 -2.681 -9.095 -7.574 1.00 0.00 C ATOM 185 OD1 ASP A 18 -1.648 -9.323 -6.910 1.00 0.00 O ATOM 186 OD2 ASP A 18 -2.844 -8.058 -8.251 1.00 0.00 O ATOM 0 H ASP A 18 -5.607 -11.740 -6.995 1.00 0.00 H new ATOM 0 HA ASP A 18 -4.254 -9.675 -5.511 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -3.354 -11.122 -7.452 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -4.310 -10.111 -8.517 1.00 0.00 H new ATOM 191 N LYS A 19 -5.288 -7.522 -6.267 1.00 0.00 N ATOM 192 CA LYS A 19 -6.043 -6.298 -6.512 1.00 0.00 C ATOM 193 C LYS A 19 -5.101 -5.117 -6.739 1.00 0.00 C ATOM 194 O LYS A 19 -3.893 -5.228 -6.534 1.00 0.00 O ATOM 195 CB LYS A 19 -6.978 -6.009 -5.334 1.00 0.00 C ATOM 196 CG LYS A 19 -8.452 -6.163 -5.678 1.00 0.00 C ATOM 197 CD LYS A 19 -8.860 -7.627 -5.746 1.00 0.00 C ATOM 198 CE LYS A 19 -9.622 -7.938 -7.026 1.00 0.00 C ATOM 199 NZ LYS A 19 -10.883 -8.681 -6.754 1.00 0.00 N ATOM 0 H LYS A 19 -4.455 -7.396 -5.692 1.00 0.00 H new ATOM 0 HA LYS A 19 -6.641 -6.438 -7.412 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -6.733 -6.681 -4.512 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -6.800 -4.994 -4.979 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -9.057 -5.650 -4.930 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -8.655 -5.683 -6.635 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -7.971 -8.256 -5.689 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -9.480 -7.873 -4.884 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -9.853 -7.008 -7.546 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -8.990 -8.527 -7.691 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -11.373 -8.874 -7.651 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -10.661 -9.580 -6.281 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -11.497 -8.109 -6.140 1.00 0.00 H new ATOM 213 N PRO A 20 -5.645 -3.965 -7.171 1.00 0.00 N ATOM 214 CA PRO A 20 -4.847 -2.765 -7.427 1.00 0.00 C ATOM 215 C PRO A 20 -4.431 -2.057 -6.142 1.00 0.00 C ATOM 216 O PRO A 20 -5.277 -1.616 -5.363 1.00 0.00 O ATOM 217 CB PRO A 20 -5.794 -1.884 -8.240 1.00 0.00 C ATOM 218 CG PRO A 20 -7.156 -2.278 -7.782 1.00 0.00 C ATOM 219 CD PRO A 20 -7.079 -3.744 -7.443 1.00 0.00 C ATOM 0 HA PRO A 20 -3.911 -2.997 -7.936 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -5.605 -0.826 -8.059 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -5.671 -2.051 -9.310 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -7.459 -1.693 -6.913 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -7.896 -2.097 -8.562 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -7.693 -3.987 -6.576 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -7.431 -4.365 -8.267 1.00 0.00 H new ATOM 227 N CYS A 21 -3.124 -1.953 -5.925 1.00 0.00 N ATOM 228 CA CYS A 21 -2.597 -1.299 -4.733 1.00 0.00 C ATOM 229 C CYS A 21 -2.176 0.134 -5.041 1.00 0.00 C ATOM 230 O CYS A 21 -0.999 0.408 -5.276 1.00 0.00 O ATOM 231 CB CYS A 21 -1.408 -2.086 -4.178 1.00 0.00 C ATOM 232 SG CYS A 21 -1.877 -3.542 -3.187 1.00 0.00 S ATOM 0 H CYS A 21 -2.411 -2.313 -6.559 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.387 -1.273 -3.983 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.782 -2.412 -5.009 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.801 -1.421 -3.563 1.00 0.00 H new ATOM 237 N CYS A 22 -3.145 1.044 -5.040 1.00 0.00 N ATOM 238 CA CYS A 22 -2.874 2.449 -5.321 1.00 0.00 C ATOM 239 C CYS A 22 -1.890 3.027 -4.308 1.00 0.00 C ATOM 240 O CYS A 22 -1.408 2.319 -3.423 1.00 0.00 O ATOM 241 CB CYS A 22 -4.174 3.255 -5.302 1.00 0.00 C ATOM 242 SG CYS A 22 -5.380 2.751 -6.571 1.00 0.00 S ATOM 0 H CYS A 22 -4.124 0.833 -4.848 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.428 2.515 -6.313 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.635 3.158 -4.319 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.937 4.310 -5.440 1.00 0.00 H new ATOM 247 N SER A 23 -1.597 4.316 -4.444 1.00 0.00 N ATOM 248 CA SER A 23 -0.671 4.987 -3.541 1.00 0.00 C ATOM 249 C SER A 23 -1.424 5.832 -2.518 1.00 0.00 C ATOM 250 O SER A 23 -2.335 6.582 -2.869 1.00 0.00 O ATOM 251 CB SER A 23 0.299 5.867 -4.330 1.00 0.00 C ATOM 252 OG SER A 23 1.472 6.134 -3.582 1.00 0.00 O ATOM 0 H SER A 23 -1.987 4.916 -5.171 1.00 0.00 H new ATOM 0 HA SER A 23 -0.105 4.222 -3.009 1.00 0.00 H new ATOM 0 HB2 SER A 23 0.565 5.373 -5.264 1.00 0.00 H new ATOM 0 HB3 SER A 23 -0.189 6.805 -4.593 1.00 0.00 H new ATOM 0 HG SER A 23 2.140 6.558 -4.161 1.00 0.00 H new ATOM 258 N LYS A 24 -1.038 5.704 -1.253 1.00 0.00 N ATOM 259 CA LYS A 24 -1.677 6.455 -0.179 1.00 0.00 C ATOM 260 C LYS A 24 -0.879 7.713 0.152 1.00 0.00 C ATOM 261 O LYS A 24 0.202 7.638 0.738 1.00 0.00 O ATOM 262 CB LYS A 24 -1.820 5.578 1.068 1.00 0.00 C ATOM 263 CG LYS A 24 -3.264 5.334 1.477 1.00 0.00 C ATOM 264 CD LYS A 24 -3.766 3.991 0.973 1.00 0.00 C ATOM 265 CE LYS A 24 -5.278 3.884 1.088 1.00 0.00 C ATOM 266 NZ LYS A 24 -5.760 4.251 2.448 1.00 0.00 N ATOM 0 H LYS A 24 -0.286 5.087 -0.947 1.00 0.00 H new ATOM 0 HA LYS A 24 -2.669 6.756 -0.516 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -1.336 4.619 0.885 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -1.291 6.049 1.896 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -3.347 5.370 2.563 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -3.895 6.131 1.083 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -3.469 3.857 -0.067 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -3.299 3.189 1.544 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -5.745 4.536 0.350 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -5.588 2.865 0.856 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -6.762 3.990 2.543 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -5.200 3.744 3.163 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -5.655 5.276 2.589 1.00 0.00 H new ATOM 280 N THR A 25 -1.418 8.867 -0.226 1.00 0.00 N ATOM 281 CA THR A 25 -0.756 10.141 0.031 1.00 0.00 C ATOM 282 C THR A 25 -1.527 10.957 1.063 1.00 0.00 C ATOM 283 O THR A 25 -2.743 11.120 0.959 1.00 0.00 O ATOM 284 CB THR A 25 -0.618 10.939 -1.267 1.00 0.00 C ATOM 285 OG1 THR A 25 -0.055 12.214 -1.014 1.00 0.00 O ATOM 286 CG2 THR A 25 -1.936 11.152 -1.980 1.00 0.00 C ATOM 0 H THR A 25 -2.312 8.947 -0.711 1.00 0.00 H new ATOM 0 HA THR A 25 0.237 9.932 0.428 1.00 0.00 H new ATOM 0 HB THR A 25 0.031 10.341 -1.907 1.00 0.00 H new ATOM 0 HG1 THR A 25 0.558 12.451 -1.741 1.00 0.00 H new ATOM 0 HG21 THR A 25 -1.768 11.724 -2.892 1.00 0.00 H new ATOM 0 HG22 THR A 25 -2.373 10.186 -2.233 1.00 0.00 H new ATOM 0 HG23 THR A 25 -2.618 11.699 -1.329 1.00 0.00 H new ATOM 294 N VAL A 26 -0.811 11.467 2.061 1.00 0.00 N ATOM 295 CA VAL A 26 -1.427 12.267 3.112 1.00 0.00 C ATOM 296 C VAL A 26 -1.348 13.756 2.788 1.00 0.00 C ATOM 297 O VAL A 26 -0.870 14.555 3.594 1.00 0.00 O ATOM 298 CB VAL A 26 -0.760 12.010 4.477 1.00 0.00 C ATOM 299 CG1 VAL A 26 -1.040 10.592 4.950 1.00 0.00 C ATOM 300 CG2 VAL A 26 0.737 12.267 4.395 1.00 0.00 C ATOM 0 H VAL A 26 0.196 11.340 2.163 1.00 0.00 H new ATOM 0 HA VAL A 26 -2.473 11.967 3.167 1.00 0.00 H new ATOM 0 HB VAL A 26 -1.185 12.701 5.205 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -0.561 10.429 5.915 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -2.116 10.447 5.050 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -0.644 9.882 4.224 1.00 0.00 H new ATOM 0 HG21 VAL A 26 1.192 12.081 5.368 1.00 0.00 H new ATOM 0 HG22 VAL A 26 1.180 11.602 3.654 1.00 0.00 H new ATOM 0 HG23 VAL A 26 0.913 13.303 4.105 1.00 0.00 H new ATOM 310 N ARG A 27 -1.819 14.122 1.600 1.00 0.00 N ATOM 311 CA ARG A 27 -1.802 15.515 1.167 1.00 0.00 C ATOM 312 C ARG A 27 -0.372 16.046 1.100 1.00 0.00 C ATOM 313 O ARG A 27 0.540 15.474 1.697 1.00 0.00 O ATOM 314 CB ARG A 27 -2.639 16.376 2.116 1.00 0.00 C ATOM 315 CG ARG A 27 -3.686 17.219 1.407 1.00 0.00 C ATOM 316 CD ARG A 27 -4.073 18.439 2.228 1.00 0.00 C ATOM 317 NE ARG A 27 -5.522 18.594 2.329 1.00 0.00 N ATOM 318 CZ ARG A 27 -6.123 19.732 2.670 1.00 0.00 C ATOM 319 NH1 ARG A 27 -5.405 20.814 2.945 1.00 0.00 N ATOM 320 NH2 ARG A 27 -7.447 19.787 2.738 1.00 0.00 N ATOM 0 H ARG A 27 -2.217 13.474 0.920 1.00 0.00 H new ATOM 0 HA ARG A 27 -2.235 15.566 0.168 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -3.135 15.728 2.839 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -1.975 17.033 2.678 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -3.301 17.539 0.438 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -4.572 16.614 1.214 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -3.647 18.353 3.228 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -3.644 19.332 1.774 1.00 0.00 H new ATOM 0 HE ARG A 27 -6.107 17.783 2.127 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -4.387 20.777 2.896 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -5.871 21.683 3.206 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -8.003 18.958 2.529 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -7.908 20.658 2.999 1.00 0.00 H new ATOM 334 N TYR A 28 -0.187 17.142 0.371 1.00 0.00 N ATOM 335 CA TYR A 28 1.132 17.749 0.227 1.00 0.00 C ATOM 336 C TYR A 28 1.156 19.147 0.838 1.00 0.00 C ATOM 337 O TYR A 28 0.164 19.873 0.789 1.00 0.00 O ATOM 338 CB TYR A 28 1.526 17.817 -1.249 1.00 0.00 C ATOM 339 CG TYR A 28 1.763 16.461 -1.876 1.00 0.00 C ATOM 340 CD1 TYR A 28 2.514 15.493 -1.221 1.00 0.00 C ATOM 341 CD2 TYR A 28 1.235 16.150 -3.123 1.00 0.00 C ATOM 342 CE1 TYR A 28 2.732 14.254 -1.791 1.00 0.00 C ATOM 343 CE2 TYR A 28 1.449 14.912 -3.699 1.00 0.00 C ATOM 344 CZ TYR A 28 2.198 13.967 -3.030 1.00 0.00 C ATOM 345 OH TYR A 28 2.413 12.735 -3.600 1.00 0.00 O ATOM 0 H TYR A 28 -0.932 17.627 -0.128 1.00 0.00 H new ATOM 0 HA TYR A 28 1.852 17.127 0.759 1.00 0.00 H new ATOM 0 HB2 TYR A 28 0.741 18.332 -1.803 1.00 0.00 H new ATOM 0 HB3 TYR A 28 2.431 18.417 -1.348 1.00 0.00 H new ATOM 0 HD1 TYR A 28 2.934 15.713 -0.251 1.00 0.00 H new ATOM 0 HD2 TYR A 28 0.648 16.887 -3.651 1.00 0.00 H new ATOM 0 HE1 TYR A 28 3.318 13.513 -1.269 1.00 0.00 H new ATOM 0 HE2 TYR A 28 1.031 14.686 -4.669 1.00 0.00 H new ATOM 0 HH TYR A 28 1.968 12.696 -4.472 1.00 0.00 H new ATOM 355 N GLY A 29 2.296 19.516 1.413 1.00 0.00 N ATOM 356 CA GLY A 29 2.428 20.825 2.025 1.00 0.00 C ATOM 357 C GLY A 29 3.874 21.266 2.146 1.00 0.00 C ATOM 358 O GLY A 29 4.232 21.994 3.072 1.00 0.00 O ATOM 0 H GLY A 29 3.131 18.932 1.466 1.00 0.00 H new ATOM 0 HA2 GLY A 29 1.877 21.556 1.434 1.00 0.00 H new ATOM 0 HA3 GLY A 29 1.973 20.807 3.015 1.00 0.00 H new ATOM 362 N ASP A 30 4.706 20.823 1.210 1.00 0.00 N ATOM 363 CA ASP A 30 6.121 21.174 1.215 1.00 0.00 C ATOM 364 C ASP A 30 6.802 20.673 2.484 1.00 0.00 C ATOM 365 O ASP A 30 7.730 21.302 2.993 1.00 0.00 O ATOM 366 CB ASP A 30 6.293 22.690 1.095 1.00 0.00 C ATOM 367 CG ASP A 30 5.773 23.228 -0.223 1.00 0.00 C ATOM 368 OD1 ASP A 30 4.740 22.718 -0.706 1.00 0.00 O ATOM 369 OD2 ASP A 30 6.398 24.160 -0.773 1.00 0.00 O ATOM 0 H ASP A 30 4.424 20.220 0.437 1.00 0.00 H new ATOM 0 HA ASP A 30 6.591 20.693 0.358 1.00 0.00 H new ATOM 0 HB2 ASP A 30 5.768 23.179 1.916 1.00 0.00 H new ATOM 0 HB3 ASP A 30 7.349 22.942 1.196 1.00 0.00 H new ATOM 374 N SER A 31 6.334 19.537 2.991 1.00 0.00 N ATOM 375 CA SER A 31 6.899 18.950 4.201 1.00 0.00 C ATOM 376 C SER A 31 6.304 17.570 4.462 1.00 0.00 C ATOM 377 O SER A 31 6.087 17.184 5.611 1.00 0.00 O ATOM 378 CB SER A 31 6.646 19.863 5.402 1.00 0.00 C ATOM 379 OG SER A 31 5.258 20.052 5.617 1.00 0.00 O ATOM 0 H SER A 31 5.565 19.005 2.583 1.00 0.00 H new ATOM 0 HA SER A 31 7.974 18.842 4.056 1.00 0.00 H new ATOM 0 HB2 SER A 31 7.099 19.430 6.294 1.00 0.00 H new ATOM 0 HB3 SER A 31 7.126 20.828 5.237 1.00 0.00 H new ATOM 0 HG SER A 31 5.124 20.638 6.391 1.00 0.00 H new ATOM 385 N LYS A 32 6.044 16.831 3.389 1.00 0.00 N ATOM 386 CA LYS A 32 5.475 15.493 3.502 1.00 0.00 C ATOM 387 C LYS A 32 5.942 14.605 2.353 1.00 0.00 C ATOM 388 O LYS A 32 6.737 15.027 1.513 1.00 0.00 O ATOM 389 CB LYS A 32 3.948 15.566 3.517 1.00 0.00 C ATOM 390 CG LYS A 32 3.360 15.741 4.908 1.00 0.00 C ATOM 391 CD LYS A 32 3.297 14.419 5.657 1.00 0.00 C ATOM 392 CE LYS A 32 4.445 14.281 6.643 1.00 0.00 C ATOM 393 NZ LYS A 32 4.958 12.885 6.707 1.00 0.00 N ATOM 0 H LYS A 32 6.218 17.136 2.431 1.00 0.00 H new ATOM 0 HA LYS A 32 5.820 15.056 4.439 1.00 0.00 H new ATOM 0 HB2 LYS A 32 3.626 16.397 2.889 1.00 0.00 H new ATOM 0 HB3 LYS A 32 3.545 14.656 3.073 1.00 0.00 H new ATOM 0 HG2 LYS A 32 3.964 16.452 5.472 1.00 0.00 H new ATOM 0 HG3 LYS A 32 2.359 16.164 4.830 1.00 0.00 H new ATOM 0 HD2 LYS A 32 2.349 14.346 6.189 1.00 0.00 H new ATOM 0 HD3 LYS A 32 3.327 13.594 4.945 1.00 0.00 H new ATOM 0 HE2 LYS A 32 5.254 14.952 6.354 1.00 0.00 H new ATOM 0 HE3 LYS A 32 4.112 14.591 7.633 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 5.740 12.834 7.391 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 4.193 12.247 7.007 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 5.300 12.597 5.768 1.00 0.00 H new ATOM 407 N ASN A 33 5.445 13.373 2.323 1.00 0.00 N ATOM 408 CA ASN A 33 5.812 12.426 1.277 1.00 0.00 C ATOM 409 C ASN A 33 4.644 11.503 0.943 1.00 0.00 C ATOM 410 O ASN A 33 3.570 11.604 1.536 1.00 0.00 O ATOM 411 CB ASN A 33 7.022 11.599 1.711 1.00 0.00 C ATOM 412 CG ASN A 33 8.265 12.448 1.900 1.00 0.00 C ATOM 413 OD1 ASN A 33 8.351 13.125 3.039 1.00 0.00 O flip ATOM 414 ND2 ASN A 33 9.137 12.494 1.032 1.00 0.00 N flip ATOM 0 H ASN A 33 4.787 13.007 3.011 1.00 0.00 H new ATOM 0 HA ASN A 33 6.070 12.993 0.383 1.00 0.00 H new ATOM 0 HB2 ASN A 33 6.791 11.085 2.644 1.00 0.00 H new ATOM 0 HB3 ASN A 33 7.220 10.831 0.964 1.00 0.00 H new ATOM 0 HD21 ASN A 33 9.029 11.957 0.172 1.00 0.00 H new ATOM 0 HD22 ASN A 33 9.967 13.069 1.173 1.00 0.00 H new ATOM 421 N VAL A 34 4.861 10.603 -0.011 1.00 0.00 N ATOM 422 CA VAL A 34 3.828 9.662 -0.424 1.00 0.00 C ATOM 423 C VAL A 34 4.070 8.282 0.179 1.00 0.00 C ATOM 424 O VAL A 34 5.189 7.953 0.573 1.00 0.00 O ATOM 425 CB VAL A 34 3.762 9.541 -1.960 1.00 0.00 C ATOM 426 CG1 VAL A 34 5.078 9.017 -2.515 1.00 0.00 C ATOM 427 CG2 VAL A 34 2.604 8.646 -2.379 1.00 0.00 C ATOM 0 H VAL A 34 5.744 10.506 -0.512 1.00 0.00 H new ATOM 0 HA VAL A 34 2.878 10.051 -0.058 1.00 0.00 H new ATOM 0 HB VAL A 34 3.591 10.535 -2.374 1.00 0.00 H new ATOM 0 HG11 VAL A 34 5.010 8.939 -3.600 1.00 0.00 H new ATOM 0 HG12 VAL A 34 5.883 9.702 -2.250 1.00 0.00 H new ATOM 0 HG13 VAL A 34 5.285 8.034 -2.093 1.00 0.00 H new ATOM 0 HG21 VAL A 34 2.575 8.574 -3.466 1.00 0.00 H new ATOM 0 HG22 VAL A 34 2.740 7.652 -1.953 1.00 0.00 H new ATOM 0 HG23 VAL A 34 1.667 9.071 -2.018 1.00 0.00 H new ATOM 437 N ARG A 35 3.014 7.477 0.250 1.00 0.00 N ATOM 438 CA ARG A 35 3.113 6.133 0.806 1.00 0.00 C ATOM 439 C ARG A 35 2.593 5.093 -0.181 1.00 0.00 C ATOM 440 O ARG A 35 1.389 4.991 -0.414 1.00 0.00 O ATOM 441 CB ARG A 35 2.329 6.043 2.118 1.00 0.00 C ATOM 442 CG ARG A 35 2.883 5.012 3.088 1.00 0.00 C ATOM 443 CD ARG A 35 3.746 5.660 4.158 1.00 0.00 C ATOM 444 NE ARG A 35 4.668 4.706 4.770 1.00 0.00 N ATOM 445 CZ ARG A 35 4.297 3.765 5.635 1.00 0.00 C ATOM 446 NH1 ARG A 35 3.024 3.648 5.992 1.00 0.00 N ATOM 447 NH2 ARG A 35 5.201 2.939 6.143 1.00 0.00 N ATOM 0 H ARG A 35 2.080 7.733 -0.071 1.00 0.00 H new ATOM 0 HA ARG A 35 4.165 5.926 1.002 1.00 0.00 H new ATOM 0 HB2 ARG A 35 2.330 7.021 2.600 1.00 0.00 H new ATOM 0 HB3 ARG A 35 1.290 5.799 1.895 1.00 0.00 H new ATOM 0 HG2 ARG A 35 2.060 4.475 3.559 1.00 0.00 H new ATOM 0 HG3 ARG A 35 3.472 4.276 2.541 1.00 0.00 H new ATOM 0 HD2 ARG A 35 4.313 6.481 3.719 1.00 0.00 H new ATOM 0 HD3 ARG A 35 3.106 6.091 4.928 1.00 0.00 H new ATOM 0 HE ARG A 35 5.655 4.765 4.519 1.00 0.00 H new ATOM 0 HH11 ARG A 35 2.325 4.281 5.603 1.00 0.00 H new ATOM 0 HH12 ARG A 35 2.745 2.925 6.655 1.00 0.00 H new ATOM 0 HH21 ARG A 35 6.180 3.025 5.871 1.00 0.00 H new ATOM 0 HH22 ARG A 35 4.917 2.218 6.806 1.00 0.00 H new ATOM 461 N LYS A 36 3.510 4.322 -0.758 1.00 0.00 N ATOM 462 CA LYS A 36 3.146 3.288 -1.718 1.00 0.00 C ATOM 463 C LYS A 36 2.827 1.977 -1.006 1.00 0.00 C ATOM 464 O LYS A 36 3.126 1.815 0.176 1.00 0.00 O ATOM 465 CB LYS A 36 4.281 3.075 -2.723 1.00 0.00 C ATOM 466 CG LYS A 36 3.870 2.273 -3.946 1.00 0.00 C ATOM 467 CD LYS A 36 4.922 2.351 -5.042 1.00 0.00 C ATOM 468 CE LYS A 36 5.150 0.996 -5.695 1.00 0.00 C ATOM 469 NZ LYS A 36 6.572 0.802 -6.090 1.00 0.00 N ATOM 0 H LYS A 36 4.511 4.395 -0.576 1.00 0.00 H new ATOM 0 HA LYS A 36 2.255 3.617 -2.252 1.00 0.00 H new ATOM 0 HB2 LYS A 36 4.656 4.046 -3.045 1.00 0.00 H new ATOM 0 HB3 LYS A 36 5.105 2.564 -2.225 1.00 0.00 H new ATOM 0 HG2 LYS A 36 3.713 1.232 -3.664 1.00 0.00 H new ATOM 0 HG3 LYS A 36 2.919 2.647 -4.325 1.00 0.00 H new ATOM 0 HD2 LYS A 36 4.609 3.072 -5.797 1.00 0.00 H new ATOM 0 HD3 LYS A 36 5.859 2.716 -4.622 1.00 0.00 H new ATOM 0 HE2 LYS A 36 4.854 0.206 -5.005 1.00 0.00 H new ATOM 0 HE3 LYS A 36 4.513 0.905 -6.575 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 6.685 -0.133 -6.531 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 6.848 1.541 -6.768 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 7.178 0.863 -5.247 1.00 0.00 H new ATOM 483 N PHE A 37 2.219 1.043 -1.731 1.00 0.00 N ATOM 484 CA PHE A 37 1.862 -0.253 -1.164 1.00 0.00 C ATOM 485 C PHE A 37 2.158 -1.378 -2.150 1.00 0.00 C ATOM 486 O PHE A 37 1.484 -1.518 -3.170 1.00 0.00 O ATOM 487 CB PHE A 37 0.382 -0.274 -0.777 1.00 0.00 C ATOM 488 CG PHE A 37 0.108 0.308 0.581 1.00 0.00 C ATOM 489 CD1 PHE A 37 -0.108 1.667 0.735 1.00 0.00 C ATOM 490 CD2 PHE A 37 0.068 -0.506 1.702 1.00 0.00 C ATOM 491 CE1 PHE A 37 -0.360 2.205 1.983 1.00 0.00 C ATOM 492 CE2 PHE A 37 -0.183 0.026 2.953 1.00 0.00 C ATOM 493 CZ PHE A 37 -0.398 1.384 3.093 1.00 0.00 C ATOM 0 H PHE A 37 1.963 1.159 -2.712 1.00 0.00 H new ATOM 0 HA PHE A 37 2.466 -0.409 -0.270 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -0.188 0.280 -1.523 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.023 -1.303 -0.802 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -0.079 2.314 -0.129 1.00 0.00 H new ATOM 0 HD2 PHE A 37 0.235 -1.568 1.597 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -0.527 3.267 2.090 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -0.211 -0.618 3.819 1.00 0.00 H new ATOM 0 HZ PHE A 37 -0.595 1.803 4.069 1.00 0.00 H new ATOM 503 N ILE A 38 3.176 -2.177 -1.841 1.00 0.00 N ATOM 504 CA ILE A 38 3.567 -3.287 -2.698 1.00 0.00 C ATOM 505 C ILE A 38 3.081 -4.617 -2.130 1.00 0.00 C ATOM 506 O ILE A 38 2.910 -4.760 -0.920 1.00 0.00 O ATOM 507 CB ILE A 38 5.094 -3.342 -2.856 1.00 0.00 C ATOM 508 CG1 ILE A 38 5.755 -3.439 -1.481 1.00 0.00 C ATOM 509 CG2 ILE A 38 5.596 -2.115 -3.604 1.00 0.00 C ATOM 510 CD1 ILE A 38 6.971 -4.333 -1.457 1.00 0.00 C ATOM 0 H ILE A 38 3.745 -2.074 -1.001 1.00 0.00 H new ATOM 0 HA ILE A 38 3.105 -3.122 -3.672 1.00 0.00 H new ATOM 0 HB ILE A 38 5.357 -4.226 -3.436 1.00 0.00 H new ATOM 0 HG12 ILE A 38 6.042 -2.440 -1.154 1.00 0.00 H new ATOM 0 HG13 ILE A 38 5.026 -3.812 -0.762 1.00 0.00 H new ATOM 0 HG21 ILE A 38 6.680 -2.170 -3.707 1.00 0.00 H new ATOM 0 HG22 ILE A 38 5.139 -2.079 -4.593 1.00 0.00 H new ATOM 0 HG23 ILE A 38 5.330 -1.216 -3.048 1.00 0.00 H new ATOM 0 HD11 ILE A 38 7.387 -4.354 -0.450 1.00 0.00 H new ATOM 0 HD12 ILE A 38 6.686 -5.343 -1.753 1.00 0.00 H new ATOM 0 HD13 ILE A 38 7.719 -3.949 -2.151 1.00 0.00 H new ATOM 522 N CYS A 39 2.870 -5.589 -3.011 1.00 0.00 N ATOM 523 CA CYS A 39 2.413 -6.910 -2.594 1.00 0.00 C ATOM 524 C CYS A 39 3.600 -7.827 -2.317 1.00 0.00 C ATOM 525 O CYS A 39 4.126 -8.470 -3.227 1.00 0.00 O ATOM 526 CB CYS A 39 1.511 -7.526 -3.666 1.00 0.00 C ATOM 527 SG CYS A 39 -0.270 -7.401 -3.299 1.00 0.00 S ATOM 0 H CYS A 39 3.008 -5.488 -4.017 1.00 0.00 H new ATOM 0 HA CYS A 39 1.839 -6.798 -1.674 1.00 0.00 H new ATOM 0 HB2 CYS A 39 1.710 -7.036 -4.619 1.00 0.00 H new ATOM 0 HB3 CYS A 39 1.774 -8.577 -3.787 1.00 0.00 H new ATOM 532 N ASP A 40 4.020 -7.880 -1.057 1.00 0.00 N ATOM 533 CA ASP A 40 5.149 -8.715 -0.663 1.00 0.00 C ATOM 534 C ASP A 40 4.719 -10.169 -0.490 1.00 0.00 C ATOM 535 O ASP A 40 3.792 -10.468 0.262 1.00 0.00 O ATOM 536 CB ASP A 40 5.764 -8.193 0.638 1.00 0.00 C ATOM 537 CG ASP A 40 7.278 -8.138 0.579 1.00 0.00 C ATOM 538 OD1 ASP A 40 7.814 -7.197 -0.043 1.00 0.00 O ATOM 539 OD2 ASP A 40 7.927 -9.035 1.157 1.00 0.00 O ATOM 0 H ASP A 40 3.596 -7.355 -0.292 1.00 0.00 H new ATOM 0 HA ASP A 40 5.896 -8.670 -1.455 1.00 0.00 H new ATOM 0 HB2 ASP A 40 5.375 -7.197 0.847 1.00 0.00 H new ATOM 0 HB3 ASP A 40 5.458 -8.834 1.465 1.00 0.00 H new ATOM 544 N ARG A 41 5.404 -11.068 -1.190 1.00 0.00 N ATOM 545 CA ARG A 41 5.097 -12.492 -1.115 1.00 0.00 C ATOM 546 C ARG A 41 6.302 -13.285 -0.615 1.00 0.00 C ATOM 547 O ARG A 41 6.421 -14.482 -0.879 1.00 0.00 O ATOM 548 CB ARG A 41 4.664 -13.014 -2.485 1.00 0.00 C ATOM 549 CG ARG A 41 3.293 -12.521 -2.920 1.00 0.00 C ATOM 550 CD ARG A 41 2.435 -13.656 -3.458 1.00 0.00 C ATOM 551 NE ARG A 41 3.049 -14.307 -4.613 1.00 0.00 N ATOM 552 CZ ARG A 41 3.013 -13.814 -5.848 1.00 0.00 C ATOM 553 NH1 ARG A 41 2.397 -12.664 -6.093 1.00 0.00 N ATOM 554 NH2 ARG A 41 3.596 -14.471 -6.842 1.00 0.00 N ATOM 0 H ARG A 41 6.175 -10.835 -1.816 1.00 0.00 H new ATOM 0 HA ARG A 41 4.279 -12.624 -0.407 1.00 0.00 H new ATOM 0 HB2 ARG A 41 5.402 -12.713 -3.229 1.00 0.00 H new ATOM 0 HB3 ARG A 41 4.659 -14.104 -2.464 1.00 0.00 H new ATOM 0 HG2 ARG A 41 2.789 -12.052 -2.075 1.00 0.00 H new ATOM 0 HG3 ARG A 41 3.408 -11.755 -3.687 1.00 0.00 H new ATOM 0 HD2 ARG A 41 2.273 -14.392 -2.671 1.00 0.00 H new ATOM 0 HD3 ARG A 41 1.456 -13.268 -3.739 1.00 0.00 H new ATOM 0 HE ARG A 41 3.534 -15.192 -4.464 1.00 0.00 H new ATOM 0 HH11 ARG A 41 1.948 -12.154 -5.332 1.00 0.00 H new ATOM 0 HH12 ARG A 41 2.372 -12.291 -7.042 1.00 0.00 H new ATOM 0 HH21 ARG A 41 4.072 -15.354 -6.659 1.00 0.00 H new ATOM 0 HH22 ARG A 41 3.568 -14.093 -7.789 1.00 0.00 H new ATOM 568 N ASP A 42 7.192 -12.611 0.106 1.00 0.00 N ATOM 569 CA ASP A 42 8.386 -13.253 0.641 1.00 0.00 C ATOM 570 C ASP A 42 8.177 -13.670 2.093 1.00 0.00 C ATOM 571 O ASP A 42 9.077 -13.543 2.923 1.00 0.00 O ATOM 572 CB ASP A 42 9.587 -12.311 0.535 1.00 0.00 C ATOM 573 CG ASP A 42 10.891 -12.995 0.895 1.00 0.00 C ATOM 574 OD1 ASP A 42 11.007 -14.216 0.659 1.00 0.00 O ATOM 575 OD2 ASP A 42 11.797 -12.309 1.415 1.00 0.00 O ATOM 0 H ASP A 42 7.108 -11.620 0.333 1.00 0.00 H new ATOM 0 HA ASP A 42 8.582 -14.148 0.051 1.00 0.00 H new ATOM 0 HB2 ASP A 42 9.652 -11.923 -0.481 1.00 0.00 H new ATOM 0 HB3 ASP A 42 9.434 -11.456 1.194 1.00 0.00 H new ATOM 580 N GLY A 43 6.982 -14.167 2.394 1.00 0.00 N ATOM 581 CA GLY A 43 6.675 -14.593 3.747 1.00 0.00 C ATOM 582 C GLY A 43 5.212 -14.949 3.926 1.00 0.00 C ATOM 583 O GLY A 43 4.884 -16.040 4.393 1.00 0.00 O ATOM 0 H GLY A 43 6.221 -14.282 1.725 1.00 0.00 H new ATOM 0 HA2 GLY A 43 7.289 -15.457 4.001 1.00 0.00 H new ATOM 0 HA3 GLY A 43 6.940 -13.798 4.444 1.00 0.00 H new ATOM 587 N GLU A 44 4.331 -14.026 3.552 1.00 0.00 N ATOM 588 CA GLU A 44 2.894 -14.248 3.674 1.00 0.00 C ATOM 589 C GLU A 44 2.196 -14.046 2.334 1.00 0.00 C ATOM 590 O GLU A 44 1.623 -14.981 1.774 1.00 0.00 O ATOM 591 CB GLU A 44 2.298 -13.303 4.719 1.00 0.00 C ATOM 592 CG GLU A 44 0.959 -13.767 5.267 1.00 0.00 C ATOM 593 CD GLU A 44 -0.030 -12.629 5.431 1.00 0.00 C ATOM 594 OE1 GLU A 44 0.391 -11.536 5.866 1.00 0.00 O ATOM 595 OE2 GLU A 44 -1.225 -12.831 5.127 1.00 0.00 O ATOM 0 H GLU A 44 4.586 -13.119 3.163 1.00 0.00 H new ATOM 0 HA GLU A 44 2.737 -15.278 3.993 1.00 0.00 H new ATOM 0 HB2 GLU A 44 3.002 -13.198 5.545 1.00 0.00 H new ATOM 0 HB3 GLU A 44 2.177 -12.315 4.275 1.00 0.00 H new ATOM 0 HG2 GLU A 44 0.537 -14.517 4.598 1.00 0.00 H new ATOM 0 HG3 GLU A 44 1.113 -14.251 6.231 1.00 0.00 H new ATOM 602 N GLY A 45 2.248 -12.819 1.824 1.00 0.00 N ATOM 603 CA GLY A 45 1.616 -12.517 0.553 1.00 0.00 C ATOM 604 C GLY A 45 0.521 -11.477 0.685 1.00 0.00 C ATOM 605 O GLY A 45 -0.643 -11.752 0.390 1.00 0.00 O ATOM 0 H GLY A 45 2.716 -12.029 2.268 1.00 0.00 H new ATOM 0 HA2 GLY A 45 2.370 -12.160 -0.149 1.00 0.00 H new ATOM 0 HA3 GLY A 45 1.197 -13.431 0.133 1.00 0.00 H new ATOM 609 N VAL A 46 0.892 -10.281 1.129 1.00 0.00 N ATOM 610 CA VAL A 46 -0.069 -9.199 1.301 1.00 0.00 C ATOM 611 C VAL A 46 0.509 -7.868 0.832 1.00 0.00 C ATOM 612 O VAL A 46 1.714 -7.747 0.606 1.00 0.00 O ATOM 613 CB VAL A 46 -0.506 -9.064 2.772 1.00 0.00 C ATOM 614 CG1 VAL A 46 -1.332 -10.268 3.198 1.00 0.00 C ATOM 615 CG2 VAL A 46 0.707 -8.893 3.674 1.00 0.00 C ATOM 0 H VAL A 46 1.851 -10.037 1.376 1.00 0.00 H new ATOM 0 HA VAL A 46 -0.937 -9.450 0.692 1.00 0.00 H new ATOM 0 HB VAL A 46 -1.130 -8.175 2.867 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -1.631 -10.154 4.240 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -2.221 -10.340 2.571 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -0.737 -11.175 3.089 1.00 0.00 H new ATOM 0 HG21 VAL A 46 0.380 -8.799 4.710 1.00 0.00 H new ATOM 0 HG22 VAL A 46 1.358 -9.762 3.576 1.00 0.00 H new ATOM 0 HG23 VAL A 46 1.253 -7.996 3.383 1.00 0.00 H new ATOM 625 N CYS A 47 -0.356 -6.869 0.694 1.00 0.00 N ATOM 626 CA CYS A 47 0.068 -5.544 0.258 1.00 0.00 C ATOM 627 C CYS A 47 0.370 -4.657 1.459 1.00 0.00 C ATOM 628 O CYS A 47 -0.530 -4.302 2.221 1.00 0.00 O ATOM 629 CB CYS A 47 -1.011 -4.898 -0.613 1.00 0.00 C ATOM 630 SG CYS A 47 -0.363 -3.722 -1.846 1.00 0.00 S ATOM 0 H CYS A 47 -1.356 -6.952 0.878 1.00 0.00 H new ATOM 0 HA CYS A 47 0.978 -5.653 -0.333 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -1.564 -5.682 -1.130 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -1.721 -4.379 0.031 1.00 0.00 H new ATOM 635 N VAL A 48 1.642 -4.308 1.623 1.00 0.00 N ATOM 636 CA VAL A 48 2.069 -3.467 2.735 1.00 0.00 C ATOM 637 C VAL A 48 2.719 -2.177 2.235 1.00 0.00 C ATOM 638 O VAL A 48 3.123 -2.085 1.076 1.00 0.00 O ATOM 639 CB VAL A 48 3.062 -4.211 3.650 1.00 0.00 C ATOM 640 CG1 VAL A 48 2.399 -5.428 4.277 1.00 0.00 C ATOM 641 CG2 VAL A 48 4.308 -4.614 2.874 1.00 0.00 C ATOM 0 H VAL A 48 2.396 -4.595 0.999 1.00 0.00 H new ATOM 0 HA VAL A 48 1.175 -3.219 3.307 1.00 0.00 H new ATOM 0 HB VAL A 48 3.365 -3.536 4.451 1.00 0.00 H new ATOM 0 HG11 VAL A 48 3.114 -5.941 4.920 1.00 0.00 H new ATOM 0 HG12 VAL A 48 1.541 -5.110 4.870 1.00 0.00 H new ATOM 0 HG13 VAL A 48 2.066 -6.106 3.491 1.00 0.00 H new ATOM 0 HG21 VAL A 48 4.996 -5.138 3.537 1.00 0.00 H new ATOM 0 HG22 VAL A 48 4.027 -5.271 2.051 1.00 0.00 H new ATOM 0 HG23 VAL A 48 4.794 -3.722 2.478 1.00 0.00 H new ATOM 651 N PRO A 49 2.826 -1.158 3.108 1.00 0.00 N ATOM 652 CA PRO A 49 3.429 0.131 2.749 1.00 0.00 C ATOM 653 C PRO A 49 4.831 -0.023 2.169 1.00 0.00 C ATOM 654 O PRO A 49 5.525 -1.001 2.446 1.00 0.00 O ATOM 655 CB PRO A 49 3.480 0.885 4.080 1.00 0.00 C ATOM 656 CG PRO A 49 2.408 0.267 4.907 1.00 0.00 C ATOM 657 CD PRO A 49 2.367 -1.182 4.509 1.00 0.00 C ATOM 0 HA PRO A 49 2.858 0.644 1.975 1.00 0.00 H new ATOM 0 HB2 PRO A 49 4.455 0.783 4.556 1.00 0.00 H new ATOM 0 HB3 PRO A 49 3.305 1.951 3.938 1.00 0.00 H new ATOM 0 HG2 PRO A 49 2.623 0.374 5.970 1.00 0.00 H new ATOM 0 HG3 PRO A 49 1.447 0.749 4.726 1.00 0.00 H new ATOM 0 HD2 PRO A 49 3.018 -1.791 5.136 1.00 0.00 H new ATOM 0 HD3 PRO A 49 1.362 -1.596 4.597 1.00 0.00 H new ATOM 665 N PHE A 50 5.243 0.953 1.366 1.00 0.00 N ATOM 666 CA PHE A 50 6.564 0.931 0.748 1.00 0.00 C ATOM 667 C PHE A 50 6.981 2.328 0.299 1.00 0.00 C ATOM 668 O PHE A 50 6.167 3.252 0.277 1.00 0.00 O ATOM 669 CB PHE A 50 6.578 -0.025 -0.445 1.00 0.00 C ATOM 670 CG PHE A 50 7.817 -0.871 -0.520 1.00 0.00 C ATOM 671 CD1 PHE A 50 8.277 -1.548 0.598 1.00 0.00 C ATOM 672 CD2 PHE A 50 8.521 -0.989 -1.707 1.00 0.00 C ATOM 673 CE1 PHE A 50 9.417 -2.328 0.533 1.00 0.00 C ATOM 674 CE2 PHE A 50 9.661 -1.767 -1.780 1.00 0.00 C ATOM 675 CZ PHE A 50 10.109 -2.437 -0.658 1.00 0.00 C ATOM 0 H PHE A 50 4.680 1.770 1.128 1.00 0.00 H new ATOM 0 HA PHE A 50 7.278 0.581 1.494 1.00 0.00 H new ATOM 0 HB2 PHE A 50 5.706 -0.676 -0.389 1.00 0.00 H new ATOM 0 HB3 PHE A 50 6.486 0.553 -1.365 1.00 0.00 H new ATOM 0 HD1 PHE A 50 7.739 -1.466 1.531 1.00 0.00 H new ATOM 0 HD2 PHE A 50 8.175 -0.467 -2.587 1.00 0.00 H new ATOM 0 HE1 PHE A 50 9.766 -2.851 1.411 1.00 0.00 H new ATOM 0 HE2 PHE A 50 10.200 -1.851 -2.712 1.00 0.00 H new ATOM 0 HZ PHE A 50 11.000 -3.046 -0.712 1.00 0.00 H new ATOM 685 N ASP A 51 8.252 2.474 -0.059 1.00 0.00 N ATOM 686 CA ASP A 51 8.777 3.759 -0.508 1.00 0.00 C ATOM 687 C ASP A 51 8.594 4.829 0.563 1.00 0.00 C ATOM 688 O ASP A 51 7.483 5.303 0.797 1.00 0.00 O ATOM 689 CB ASP A 51 8.084 4.192 -1.801 1.00 0.00 C ATOM 690 CG ASP A 51 8.869 5.250 -2.552 1.00 0.00 C ATOM 691 OD1 ASP A 51 10.117 5.212 -2.499 1.00 0.00 O ATOM 692 OD2 ASP A 51 8.236 6.117 -3.191 1.00 0.00 O ATOM 0 H ASP A 51 8.938 1.719 -0.047 1.00 0.00 H new ATOM 0 HA ASP A 51 9.844 3.640 -0.696 1.00 0.00 H new ATOM 0 HB2 ASP A 51 7.944 3.323 -2.444 1.00 0.00 H new ATOM 0 HB3 ASP A 51 7.092 4.578 -1.567 1.00 0.00 H new ATOM 697 N GLY A 52 9.693 5.204 1.211 1.00 0.00 N ATOM 698 CA GLY A 52 9.631 6.214 2.250 1.00 0.00 C ATOM 699 C GLY A 52 10.714 6.037 3.296 1.00 0.00 C ATOM 700 O GLY A 52 11.018 4.915 3.700 1.00 0.00 O ATOM 0 H GLY A 52 10.624 4.826 1.035 1.00 0.00 H new ATOM 0 HA2 GLY A 52 9.724 7.202 1.798 1.00 0.00 H new ATOM 0 HA3 GLY A 52 8.654 6.175 2.732 1.00 0.00 H new