USER MOD reduce.3.24.130724 H: found=0, std=0, add=265, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 218 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 1 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 160:sc= -0.826! (180deg=-1.56!) USER MOD Single : A 11 SER OG : rot 180:sc= 0.836 USER MOD Single : A 12 SER OG : rot 180:sc= 0.105 USER MOD Single : A 16 THR OG1 : rot 73:sc= 1.56 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0109) USER MOD Single : A 22 THR OG1 : rot -48:sc= 1.7 USER MOD Single : A 24 SER OG : rot -59:sc= 0.372 USER MOD Single : A 26 GLN : amide:sc= 0 K(o=0,f=-0.76) USER MOD Single : A 28 LYS NZ :NH3+ -151:sc= 1.32 (180deg=0.145) USER MOD Single : A 30 GLN : amide:sc= 0.515 K(o=0.52,f=-7.6!) USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 ASN : amide:sc= 0.186 K(o=0.19,f=-0.59) USER MOD Single : A 33 GLN : amide:sc= 1.12 K(o=1.1,f=0) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -2.215 0.418 9.196 1.00 0.00 N ATOM 2 CA PHE A 1 -1.478 -0.384 10.162 1.00 0.00 C ATOM 3 C PHE A 1 -0.009 -0.392 9.751 1.00 0.00 C ATOM 4 O PHE A 1 0.868 0.106 10.453 1.00 0.00 O ATOM 5 CB PHE A 1 -2.116 -1.783 10.231 1.00 0.00 C ATOM 6 CG PHE A 1 -1.806 -2.574 11.491 1.00 0.00 C ATOM 7 CD1 PHE A 1 -0.489 -2.990 11.775 1.00 0.00 C ATOM 8 CD2 PHE A 1 -2.838 -2.875 12.404 1.00 0.00 C ATOM 9 CE1 PHE A 1 -0.205 -3.661 12.980 1.00 0.00 C ATOM 10 CE2 PHE A 1 -2.555 -3.562 13.595 1.00 0.00 C ATOM 11 CZ PHE A 1 -1.235 -3.945 13.889 1.00 0.00 C ATOM 0 H1 PHE A 1 -3.222 0.438 9.457 1.00 0.00 H new ATOM 0 H2 PHE A 1 -1.840 1.388 9.192 1.00 0.00 H new ATOM 0 H3 PHE A 1 -2.111 0.002 8.248 1.00 0.00 H new ATOM 0 HA PHE A 1 -1.526 0.028 11.170 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -3.197 -1.676 10.145 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -1.783 -2.360 9.368 1.00 0.00 H new ATOM 0 HD1 PHE A 1 0.303 -2.794 11.067 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -3.852 -2.575 12.185 1.00 0.00 H new ATOM 0 HE1 PHE A 1 0.809 -3.958 13.205 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -3.352 -3.796 14.286 1.00 0.00 H new ATOM 0 HZ PHE A 1 -1.014 -4.457 14.814 1.00 0.00 H new ATOM 20 N GLY A 2 0.221 -0.915 8.549 1.00 0.00 N ATOM 21 CA GLY A 2 1.496 -0.984 7.864 1.00 0.00 C ATOM 22 C GLY A 2 2.124 0.393 7.675 1.00 0.00 C ATOM 23 O GLY A 2 1.471 1.417 7.881 1.00 0.00 O ATOM 0 H GLY A 2 -0.532 -1.327 7.997 1.00 0.00 H new ATOM 0 HA2 GLY A 2 2.178 -1.617 8.432 1.00 0.00 H new ATOM 0 HA3 GLY A 2 1.359 -1.455 6.891 1.00 0.00 H new ATOM 27 N LEU A 3 3.370 0.418 7.206 1.00 0.00 N ATOM 28 CA LEU A 3 3.960 1.530 6.490 1.00 0.00 C ATOM 29 C LEU A 3 5.056 0.927 5.621 1.00 0.00 C ATOM 30 O LEU A 3 5.785 0.056 6.092 1.00 0.00 O ATOM 31 CB LEU A 3 4.453 2.640 7.428 1.00 0.00 C ATOM 32 CG LEU A 3 5.587 2.237 8.387 1.00 0.00 C ATOM 33 CD1 LEU A 3 6.244 3.503 8.946 1.00 0.00 C ATOM 34 CD2 LEU A 3 5.114 1.374 9.566 1.00 0.00 C ATOM 0 H LEU A 3 4.012 -0.366 7.322 1.00 0.00 H new ATOM 0 HA LEU A 3 3.225 2.041 5.869 1.00 0.00 H new ATOM 0 HB2 LEU A 3 4.793 3.480 6.822 1.00 0.00 H new ATOM 0 HB3 LEU A 3 3.609 2.995 8.019 1.00 0.00 H new ATOM 0 HG LEU A 3 6.289 1.638 7.807 1.00 0.00 H new ATOM 0 HD11 LEU A 3 7.049 3.225 9.627 1.00 0.00 H new ATOM 0 HD12 LEU A 3 6.651 4.095 8.126 1.00 0.00 H new ATOM 0 HD13 LEU A 3 5.501 4.091 9.484 1.00 0.00 H new ATOM 0 HD21 LEU A 3 5.965 1.127 10.201 1.00 0.00 H new ATOM 0 HD22 LEU A 3 4.376 1.926 10.148 1.00 0.00 H new ATOM 0 HD23 LEU A 3 4.665 0.456 9.188 1.00 0.00 H new ATOM 45 N ILE A 4 5.107 1.291 4.339 1.00 0.00 N ATOM 46 CA ILE A 4 6.030 0.722 3.382 1.00 0.00 C ATOM 47 C ILE A 4 6.681 1.879 2.616 1.00 0.00 C ATOM 48 O ILE A 4 6.357 3.040 2.874 1.00 0.00 O ATOM 49 CB ILE A 4 5.219 -0.232 2.487 1.00 0.00 C ATOM 50 CG1 ILE A 4 4.432 0.472 1.380 1.00 0.00 C ATOM 51 CG2 ILE A 4 4.235 -1.093 3.305 1.00 0.00 C ATOM 52 CD1 ILE A 4 4.677 -0.195 0.042 1.00 0.00 C ATOM 0 H ILE A 4 4.494 2.002 3.939 1.00 0.00 H new ATOM 0 HA ILE A 4 6.836 0.147 3.839 1.00 0.00 H new ATOM 0 HB ILE A 4 5.975 -0.862 2.018 1.00 0.00 H new ATOM 0 HG12 ILE A 4 3.368 0.450 1.613 1.00 0.00 H new ATOM 0 HG13 ILE A 4 4.726 1.520 1.329 1.00 0.00 H new ATOM 0 HG21 ILE A 4 3.683 -1.752 2.634 1.00 0.00 H new ATOM 0 HG22 ILE A 4 4.789 -1.692 4.027 1.00 0.00 H new ATOM 0 HG23 ILE A 4 3.536 -0.444 3.833 1.00 0.00 H new ATOM 0 HD11 ILE A 4 4.108 0.321 -0.731 1.00 0.00 H new ATOM 0 HD12 ILE A 4 5.739 -0.150 -0.198 1.00 0.00 H new ATOM 0 HD13 ILE A 4 4.360 -1.237 0.091 1.00 0.00 H new ATOM 63 N ASP A 5 7.523 1.581 1.623 1.00 0.00 N ATOM 64 CA ASP A 5 7.914 2.572 0.629 1.00 0.00 C ATOM 65 C ASP A 5 7.918 1.968 -0.769 1.00 0.00 C ATOM 66 O ASP A 5 8.947 1.547 -1.291 1.00 0.00 O ATOM 67 CB ASP A 5 9.240 3.241 0.978 1.00 0.00 C ATOM 68 CG ASP A 5 9.629 4.235 -0.107 1.00 0.00 C ATOM 69 OD1 ASP A 5 8.724 4.773 -0.784 1.00 0.00 O ATOM 70 OD2 ASP A 5 10.833 4.474 -0.335 1.00 0.00 O ATOM 0 H ASP A 5 7.944 0.662 1.490 1.00 0.00 H new ATOM 0 HA ASP A 5 7.165 3.364 0.638 1.00 0.00 H new ATOM 0 HB2 ASP A 5 9.156 3.753 1.937 1.00 0.00 H new ATOM 0 HB3 ASP A 5 10.019 2.486 1.086 1.00 0.00 H new ATOM 74 N VAL A 6 6.734 1.972 -1.371 1.00 0.00 N ATOM 75 CA VAL A 6 6.558 1.928 -2.811 1.00 0.00 C ATOM 76 C VAL A 6 5.625 3.092 -3.141 1.00 0.00 C ATOM 77 O VAL A 6 4.677 3.359 -2.400 1.00 0.00 O ATOM 78 CB VAL A 6 6.029 0.563 -3.286 1.00 0.00 C ATOM 79 CG1 VAL A 6 5.778 0.571 -4.801 1.00 0.00 C ATOM 80 CG2 VAL A 6 7.044 -0.546 -2.975 1.00 0.00 C ATOM 0 H VAL A 6 5.853 2.007 -0.857 1.00 0.00 H new ATOM 0 HA VAL A 6 7.504 2.036 -3.342 1.00 0.00 H new ATOM 0 HB VAL A 6 5.094 0.374 -2.758 1.00 0.00 H new ATOM 0 HG11 VAL A 6 5.405 -0.404 -5.113 1.00 0.00 H new ATOM 0 HG12 VAL A 6 5.041 1.336 -5.044 1.00 0.00 H new ATOM 0 HG13 VAL A 6 6.710 0.787 -5.323 1.00 0.00 H new ATOM 0 HG21 VAL A 6 6.653 -1.504 -3.318 1.00 0.00 H new ATOM 0 HG22 VAL A 6 7.983 -0.334 -3.486 1.00 0.00 H new ATOM 0 HG23 VAL A 6 7.218 -0.589 -1.900 1.00 0.00 H new ATOM 90 N LYS A 7 5.955 3.827 -4.204 1.00 0.00 N ATOM 91 CA LYS A 7 5.340 5.099 -4.526 1.00 0.00 C ATOM 92 C LYS A 7 3.898 4.906 -4.989 1.00 0.00 C ATOM 93 O LYS A 7 3.647 4.304 -6.031 1.00 0.00 O ATOM 94 CB LYS A 7 6.201 5.865 -5.542 1.00 0.00 C ATOM 95 CG LYS A 7 7.383 6.615 -4.897 1.00 0.00 C ATOM 96 CD LYS A 7 8.321 5.729 -4.067 1.00 0.00 C ATOM 97 CE LYS A 7 9.557 6.515 -3.601 1.00 0.00 C ATOM 98 NZ LYS A 7 10.367 5.734 -2.644 1.00 0.00 N ATOM 0 H LYS A 7 6.671 3.543 -4.872 1.00 0.00 H new ATOM 0 HA LYS A 7 5.291 5.712 -3.626 1.00 0.00 H new ATOM 0 HB2 LYS A 7 6.585 5.164 -6.283 1.00 0.00 H new ATOM 0 HB3 LYS A 7 5.573 6.580 -6.074 1.00 0.00 H new ATOM 0 HG2 LYS A 7 7.962 7.099 -5.683 1.00 0.00 H new ATOM 0 HG3 LYS A 7 6.990 7.406 -4.258 1.00 0.00 H new ATOM 0 HD2 LYS A 7 7.786 5.339 -3.201 1.00 0.00 H new ATOM 0 HD3 LYS A 7 8.635 4.870 -4.661 1.00 0.00 H new ATOM 0 HE2 LYS A 7 10.167 6.780 -4.464 1.00 0.00 H new ATOM 0 HE3 LYS A 7 9.241 7.448 -3.135 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 11.332 6.121 -2.609 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 9.937 5.789 -1.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 10.404 4.741 -2.950 1.00 0.00 H new ATOM 108 N CYS A 8 2.947 5.437 -4.216 1.00 0.00 N ATOM 109 CA CYS A 8 1.534 5.386 -4.562 1.00 0.00 C ATOM 110 C CYS A 8 1.256 6.261 -5.766 1.00 0.00 C ATOM 111 O CYS A 8 1.527 7.462 -5.741 1.00 0.00 O ATOM 112 CB CYS A 8 0.656 5.785 -3.392 1.00 0.00 C ATOM 113 SG CYS A 8 -0.514 7.162 -3.508 1.00 0.00 S ATOM 0 H CYS A 8 3.140 5.913 -3.335 1.00 0.00 H new ATOM 0 HA CYS A 8 1.289 4.354 -4.814 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.079 4.903 -3.115 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.322 6.006 -2.558 1.00 0.00 H new ATOM 117 N PHE A 9 0.651 5.644 -6.777 1.00 0.00 N ATOM 118 CA PHE A 9 -0.223 6.340 -7.707 1.00 0.00 C ATOM 119 C PHE A 9 -1.588 6.572 -7.053 1.00 0.00 C ATOM 120 O PHE A 9 -2.292 7.503 -7.433 1.00 0.00 O ATOM 121 CB PHE A 9 -0.375 5.535 -9.009 1.00 0.00 C ATOM 122 CG PHE A 9 0.405 6.109 -10.172 1.00 0.00 C ATOM 123 CD1 PHE A 9 -0.117 7.210 -10.874 1.00 0.00 C ATOM 124 CD2 PHE A 9 1.659 5.583 -10.528 1.00 0.00 C ATOM 125 CE1 PHE A 9 0.598 7.768 -11.947 1.00 0.00 C ATOM 126 CE2 PHE A 9 2.376 6.140 -11.603 1.00 0.00 C ATOM 127 CZ PHE A 9 1.843 7.229 -12.315 1.00 0.00 C ATOM 0 H PHE A 9 0.755 4.648 -6.972 1.00 0.00 H new ATOM 0 HA PHE A 9 0.218 7.305 -7.957 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -0.047 4.510 -8.833 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -1.431 5.490 -9.277 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -1.071 7.628 -10.587 1.00 0.00 H new ATOM 0 HD2 PHE A 9 2.072 4.751 -9.976 1.00 0.00 H new ATOM 0 HE1 PHE A 9 0.192 8.610 -12.488 1.00 0.00 H new ATOM 0 HE2 PHE A 9 3.336 5.731 -11.881 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.390 7.651 -13.145 1.00 0.00 H new ATOM 136 N ALA A 10 -1.978 5.712 -6.102 1.00 0.00 N ATOM 137 CA ALA A 10 -3.299 5.704 -5.492 1.00 0.00 C ATOM 138 C ALA A 10 -3.354 4.587 -4.452 1.00 0.00 C ATOM 139 O ALA A 10 -2.654 3.582 -4.583 1.00 0.00 O ATOM 140 CB ALA A 10 -4.386 5.457 -6.547 1.00 0.00 C ATOM 0 H ALA A 10 -1.362 4.988 -5.732 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.478 6.673 -5.027 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -5.365 5.455 -6.067 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -4.351 6.247 -7.297 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.215 4.493 -7.027 1.00 0.00 H new ATOM 146 N SER A 11 -4.221 4.741 -3.449 1.00 0.00 N ATOM 147 CA SER A 11 -4.495 3.723 -2.446 1.00 0.00 C ATOM 148 C SER A 11 -4.788 2.356 -3.049 1.00 0.00 C ATOM 149 O SER A 11 -4.375 1.336 -2.505 1.00 0.00 O ATOM 150 CB SER A 11 -5.688 4.170 -1.604 1.00 0.00 C ATOM 151 OG SER A 11 -5.273 5.229 -0.762 1.00 0.00 O ATOM 0 H SER A 11 -4.760 5.596 -3.313 1.00 0.00 H new ATOM 0 HA SER A 11 -3.598 3.615 -1.836 1.00 0.00 H new ATOM 0 HB2 SER A 11 -6.505 4.496 -2.248 1.00 0.00 H new ATOM 0 HB3 SER A 11 -6.064 3.338 -1.009 1.00 0.00 H new ATOM 0 HG SER A 11 -6.030 5.528 -0.216 1.00 0.00 H new ATOM 156 N SER A 12 -5.515 2.332 -4.163 1.00 0.00 N ATOM 157 CA SER A 12 -5.896 1.104 -4.822 1.00 0.00 C ATOM 158 C SER A 12 -4.680 0.307 -5.305 1.00 0.00 C ATOM 159 O SER A 12 -4.798 -0.893 -5.523 1.00 0.00 O ATOM 160 CB SER A 12 -6.852 1.459 -5.964 1.00 0.00 C ATOM 161 OG SER A 12 -6.444 2.683 -6.556 1.00 0.00 O ATOM 0 H SER A 12 -5.854 3.173 -4.630 1.00 0.00 H new ATOM 0 HA SER A 12 -6.402 0.447 -4.115 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.856 0.665 -6.710 1.00 0.00 H new ATOM 0 HB3 SER A 12 -7.871 1.546 -5.586 1.00 0.00 H new ATOM 0 HG SER A 12 -7.054 2.911 -7.289 1.00 0.00 H new ATOM 166 N GLU A 13 -3.520 0.948 -5.463 1.00 0.00 N ATOM 167 CA GLU A 13 -2.304 0.250 -5.836 1.00 0.00 C ATOM 168 C GLU A 13 -1.779 -0.540 -4.640 1.00 0.00 C ATOM 169 O GLU A 13 -1.509 -1.724 -4.737 1.00 0.00 O ATOM 170 CB GLU A 13 -1.239 1.265 -6.218 1.00 0.00 C ATOM 171 CG GLU A 13 -0.230 0.693 -7.234 1.00 0.00 C ATOM 172 CD GLU A 13 0.376 -0.644 -6.813 1.00 0.00 C ATOM 173 OE1 GLU A 13 1.355 -0.594 -6.040 1.00 0.00 O ATOM 174 OE2 GLU A 13 -0.171 -1.687 -7.240 1.00 0.00 O ATOM 0 H GLU A 13 -3.405 1.954 -5.336 1.00 0.00 H new ATOM 0 HA GLU A 13 -2.522 -0.417 -6.670 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -1.716 2.149 -6.641 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -0.708 1.587 -5.322 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -0.727 0.569 -8.196 1.00 0.00 H new ATOM 0 HG3 GLU A 13 0.573 1.415 -7.381 1.00 0.00 H new ATOM 179 N CYS A 14 -1.648 0.119 -3.483 1.00 0.00 N ATOM 180 CA CYS A 14 -1.163 -0.417 -2.225 1.00 0.00 C ATOM 181 C CYS A 14 -1.816 -1.746 -1.929 1.00 0.00 C ATOM 182 O CYS A 14 -1.255 -2.592 -1.239 1.00 0.00 O ATOM 183 CB CYS A 14 -1.566 0.513 -1.088 1.00 0.00 C ATOM 184 SG CYS A 14 -1.277 2.257 -1.298 1.00 0.00 S ATOM 0 H CYS A 14 -1.897 1.105 -3.405 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.081 -0.522 -2.304 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.630 0.370 -0.900 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.038 0.192 -0.190 1.00 0.00 H new ATOM 188 N TRP A 15 -3.034 -1.890 -2.445 1.00 0.00 N ATOM 189 CA TRP A 15 -3.740 -3.152 -2.397 1.00 0.00 C ATOM 190 C TRP A 15 -2.911 -4.188 -3.150 1.00 0.00 C ATOM 191 O TRP A 15 -2.288 -5.047 -2.529 1.00 0.00 O ATOM 192 CB TRP A 15 -5.154 -3.002 -2.962 1.00 0.00 C ATOM 193 CG TRP A 15 -6.060 -2.011 -2.300 1.00 0.00 C ATOM 194 CD1 TRP A 15 -5.732 -1.194 -1.280 1.00 0.00 C ATOM 195 CD2 TRP A 15 -7.437 -1.688 -2.636 1.00 0.00 C ATOM 196 NE1 TRP A 15 -6.799 -0.385 -0.969 1.00 0.00 N ATOM 197 CE2 TRP A 15 -7.884 -0.643 -1.775 1.00 0.00 C ATOM 198 CE3 TRP A 15 -8.348 -2.165 -3.598 1.00 0.00 C ATOM 199 CZ2 TRP A 15 -9.176 -0.101 -1.862 1.00 0.00 C ATOM 200 CZ3 TRP A 15 -9.646 -1.633 -3.694 1.00 0.00 C ATOM 201 CH2 TRP A 15 -10.061 -0.604 -2.828 1.00 0.00 C ATOM 0 H TRP A 15 -3.549 -1.138 -2.903 1.00 0.00 H new ATOM 0 HA TRP A 15 -3.863 -3.487 -1.367 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -5.069 -2.730 -4.014 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -5.637 -3.978 -2.923 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -4.774 -1.177 -0.781 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -6.788 0.320 -0.232 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -8.045 -2.952 -4.273 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -9.484 0.691 -1.196 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -10.329 -2.017 -4.437 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -11.060 -0.202 -2.907 1.00 0.00 H new ATOM 211 N THR A 16 -2.849 -4.083 -4.481 1.00 0.00 N ATOM 212 CA THR A 16 -2.023 -4.925 -5.326 1.00 0.00 C ATOM 213 C THR A 16 -0.571 -4.996 -4.835 1.00 0.00 C ATOM 214 O THR A 16 0.047 -6.045 -4.994 1.00 0.00 O ATOM 215 CB THR A 16 -2.131 -4.454 -6.787 1.00 0.00 C ATOM 216 OG1 THR A 16 -2.420 -3.075 -6.865 1.00 0.00 O ATOM 217 CG2 THR A 16 -3.284 -5.180 -7.488 1.00 0.00 C ATOM 0 H THR A 16 -3.387 -3.392 -5.004 1.00 0.00 H new ATOM 0 HA THR A 16 -2.396 -5.947 -5.269 1.00 0.00 H new ATOM 0 HB THR A 16 -1.172 -4.667 -7.259 1.00 0.00 H new ATOM 0 HG1 THR A 16 -1.624 -2.559 -6.619 1.00 0.00 H new ATOM 0 HG21 THR A 16 -3.353 -4.840 -8.521 1.00 0.00 H new ATOM 0 HG22 THR A 16 -3.102 -6.254 -7.471 1.00 0.00 H new ATOM 0 HG23 THR A 16 -4.219 -4.962 -6.971 1.00 0.00 H new ATOM 225 N ALA A 17 -0.021 -3.953 -4.203 1.00 0.00 N ATOM 226 CA ALA A 17 1.303 -4.055 -3.601 1.00 0.00 C ATOM 227 C ALA A 17 1.313 -5.093 -2.479 1.00 0.00 C ATOM 228 O ALA A 17 2.105 -6.034 -2.504 1.00 0.00 O ATOM 229 CB ALA A 17 1.784 -2.690 -3.102 1.00 0.00 C ATOM 0 H ALA A 17 -0.469 -3.043 -4.098 1.00 0.00 H new ATOM 0 HA ALA A 17 2.000 -4.390 -4.369 1.00 0.00 H new ATOM 0 HB1 ALA A 17 2.774 -2.793 -2.657 1.00 0.00 H new ATOM 0 HB2 ALA A 17 1.833 -1.993 -3.939 1.00 0.00 H new ATOM 0 HB3 ALA A 17 1.088 -2.310 -2.354 1.00 0.00 H new ATOM 235 N CYS A 18 0.414 -4.944 -1.501 1.00 0.00 N ATOM 236 CA CYS A 18 0.312 -5.864 -0.375 1.00 0.00 C ATOM 237 C CYS A 18 0.051 -7.283 -0.873 1.00 0.00 C ATOM 238 O CYS A 18 0.546 -8.271 -0.318 1.00 0.00 O ATOM 239 CB CYS A 18 -0.772 -5.431 0.610 1.00 0.00 C ATOM 240 SG CYS A 18 -0.401 -6.006 2.285 1.00 0.00 S ATOM 0 H CYS A 18 -0.262 -4.180 -1.472 1.00 0.00 H new ATOM 0 HA CYS A 18 1.263 -5.846 0.157 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.858 -4.344 0.606 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.736 -5.828 0.292 1.00 0.00 H new ATOM 244 N LYS A 19 -0.730 -7.378 -1.953 1.00 0.00 N ATOM 245 CA LYS A 19 -0.995 -8.631 -2.611 1.00 0.00 C ATOM 246 C LYS A 19 0.281 -9.237 -3.183 1.00 0.00 C ATOM 247 O LYS A 19 0.574 -10.405 -2.963 1.00 0.00 O ATOM 248 CB LYS A 19 -2.022 -8.405 -3.710 1.00 0.00 C ATOM 249 CG LYS A 19 -3.369 -8.060 -3.118 1.00 0.00 C ATOM 250 CD LYS A 19 -4.554 -8.281 -4.066 1.00 0.00 C ATOM 251 CE LYS A 19 -4.968 -9.764 -4.086 1.00 0.00 C ATOM 252 NZ LYS A 19 -6.166 -10.003 -4.920 1.00 0.00 N ATOM 0 H LYS A 19 -1.191 -6.578 -2.386 1.00 0.00 H new ATOM 0 HA LYS A 19 -1.389 -9.338 -1.881 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -1.690 -7.600 -4.365 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -2.108 -9.301 -4.325 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -3.521 -8.659 -2.220 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -3.359 -7.015 -2.807 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -5.398 -7.667 -3.750 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -4.285 -7.960 -5.072 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -4.140 -10.365 -4.463 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -5.165 -10.097 -3.067 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -6.405 -11.015 -4.902 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -6.965 -9.452 -4.546 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -5.971 -9.711 -5.899 1.00 0.00 H new ATOM 262 N LYS A 20 1.021 -8.426 -3.936 1.00 0.00 N ATOM 263 CA LYS A 20 2.301 -8.806 -4.528 1.00 0.00 C ATOM 264 C LYS A 20 3.206 -9.461 -3.482 1.00 0.00 C ATOM 265 O LYS A 20 3.682 -10.574 -3.700 1.00 0.00 O ATOM 266 CB LYS A 20 3.006 -7.604 -5.189 1.00 0.00 C ATOM 267 CG LYS A 20 3.092 -7.714 -6.718 1.00 0.00 C ATOM 268 CD LYS A 20 1.714 -7.535 -7.374 1.00 0.00 C ATOM 269 CE LYS A 20 1.763 -7.739 -8.895 1.00 0.00 C ATOM 270 NZ LYS A 20 2.592 -6.721 -9.577 1.00 0.00 N ATOM 0 H LYS A 20 0.743 -7.470 -4.155 1.00 0.00 H new ATOM 0 HA LYS A 20 2.096 -9.534 -5.313 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.473 -6.690 -4.927 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.013 -7.513 -4.781 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.779 -6.959 -7.100 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.503 -8.686 -6.991 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.011 -8.244 -6.937 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.337 -6.536 -7.155 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.159 -8.731 -9.113 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.750 -7.706 -9.296 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.551 -6.872 -10.605 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.231 -5.772 -9.352 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.577 -6.802 -9.254 1.00 0.00 H new ATOM 280 N VAL A 21 3.462 -8.779 -2.362 1.00 0.00 N ATOM 281 CA VAL A 21 4.295 -9.340 -1.312 1.00 0.00 C ATOM 282 C VAL A 21 3.641 -10.558 -0.653 1.00 0.00 C ATOM 283 O VAL A 21 4.229 -11.636 -0.625 1.00 0.00 O ATOM 284 CB VAL A 21 4.667 -8.287 -0.251 1.00 0.00 C ATOM 285 CG1 VAL A 21 6.156 -7.962 -0.358 1.00 0.00 C ATOM 286 CG2 VAL A 21 3.910 -6.964 -0.302 1.00 0.00 C ATOM 0 H VAL A 21 3.104 -7.844 -2.166 1.00 0.00 H new ATOM 0 HA VAL A 21 5.215 -9.673 -1.793 1.00 0.00 H new ATOM 0 HB VAL A 21 4.386 -8.758 0.691 1.00 0.00 H new ATOM 0 HG11 VAL A 21 6.421 -7.217 0.392 1.00 0.00 H new ATOM 0 HG12 VAL A 21 6.739 -8.868 -0.191 1.00 0.00 H new ATOM 0 HG13 VAL A 21 6.372 -7.569 -1.351 1.00 0.00 H new ATOM 0 HG21 VAL A 21 4.264 -6.311 0.496 1.00 0.00 H new ATOM 0 HG22 VAL A 21 4.080 -6.484 -1.266 1.00 0.00 H new ATOM 0 HG23 VAL A 21 2.844 -7.150 -0.172 1.00 0.00 H new ATOM 296 N THR A 22 2.469 -10.362 -0.037 1.00 0.00 N ATOM 297 CA THR A 22 1.880 -11.351 0.861 1.00 0.00 C ATOM 298 C THR A 22 0.673 -12.028 0.219 1.00 0.00 C ATOM 299 O THR A 22 0.500 -13.239 0.324 1.00 0.00 O ATOM 300 CB THR A 22 1.454 -10.691 2.182 1.00 0.00 C ATOM 301 OG1 THR A 22 0.482 -9.687 1.970 1.00 0.00 O ATOM 302 CG2 THR A 22 2.639 -10.087 2.937 1.00 0.00 C ATOM 0 H THR A 22 1.908 -9.517 -0.149 1.00 0.00 H new ATOM 0 HA THR A 22 2.639 -12.107 1.062 1.00 0.00 H new ATOM 0 HB THR A 22 1.025 -11.487 2.790 1.00 0.00 H new ATOM 0 HG1 THR A 22 0.773 -9.098 1.243 1.00 0.00 H new ATOM 0 HG21 THR A 22 2.287 -9.633 3.863 1.00 0.00 H new ATOM 0 HG22 THR A 22 3.360 -10.871 3.169 1.00 0.00 H new ATOM 0 HG23 THR A 22 3.115 -9.327 2.318 1.00 0.00 H new ATOM 310 N GLY A 23 -0.196 -11.206 -0.366 1.00 0.00 N ATOM 311 CA GLY A 23 -1.551 -11.601 -0.753 1.00 0.00 C ATOM 312 C GLY A 23 -2.605 -10.792 0.008 1.00 0.00 C ATOM 313 O GLY A 23 -3.767 -10.741 -0.400 1.00 0.00 O ATOM 0 H GLY A 23 0.023 -10.235 -0.588 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.682 -11.456 -1.825 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -1.693 -12.664 -0.556 1.00 0.00 H new ATOM 317 N SER A 24 -2.207 -10.143 1.106 1.00 0.00 N ATOM 318 CA SER A 24 -3.091 -9.523 2.086 1.00 0.00 C ATOM 319 C SER A 24 -3.609 -8.178 1.572 1.00 0.00 C ATOM 320 O SER A 24 -3.335 -7.143 2.172 1.00 0.00 O ATOM 321 CB SER A 24 -2.316 -9.365 3.403 1.00 0.00 C ATOM 322 OG SER A 24 -3.103 -8.729 4.384 1.00 0.00 O ATOM 0 H SER A 24 -1.221 -10.033 1.342 1.00 0.00 H new ATOM 0 HA SER A 24 -3.964 -10.153 2.256 1.00 0.00 H new ATOM 0 HB2 SER A 24 -2.003 -10.345 3.763 1.00 0.00 H new ATOM 0 HB3 SER A 24 -1.410 -8.785 3.228 1.00 0.00 H new ATOM 0 HG SER A 24 -3.371 -7.842 4.064 1.00 0.00 H new ATOM 327 N GLY A 25 -4.355 -8.182 0.467 1.00 0.00 N ATOM 328 CA GLY A 25 -4.537 -7.030 -0.408 1.00 0.00 C ATOM 329 C GLY A 25 -5.337 -5.826 0.124 1.00 0.00 C ATOM 330 O GLY A 25 -5.963 -5.141 -0.682 1.00 0.00 O ATOM 0 H GLY A 25 -4.861 -9.009 0.150 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.548 -6.671 -0.695 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -5.026 -7.378 -1.318 1.00 0.00 H new ATOM 334 N GLN A 26 -5.375 -5.560 1.432 1.00 0.00 N ATOM 335 CA GLN A 26 -6.200 -4.539 2.056 1.00 0.00 C ATOM 336 C GLN A 26 -5.319 -3.427 2.638 1.00 0.00 C ATOM 337 O GLN A 26 -4.657 -3.627 3.660 1.00 0.00 O ATOM 338 CB GLN A 26 -7.036 -5.193 3.155 1.00 0.00 C ATOM 339 CG GLN A 26 -7.780 -6.421 2.627 1.00 0.00 C ATOM 340 CD GLN A 26 -8.764 -6.984 3.651 1.00 0.00 C ATOM 341 OE1 GLN A 26 -8.778 -6.579 4.809 1.00 0.00 O ATOM 342 NE2 GLN A 26 -9.603 -7.927 3.233 1.00 0.00 N ATOM 0 H GLN A 26 -4.807 -6.074 2.106 1.00 0.00 H new ATOM 0 HA GLN A 26 -6.860 -4.090 1.314 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -6.389 -5.484 3.983 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -7.752 -4.472 3.549 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -8.318 -6.154 1.717 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -7.059 -7.192 2.357 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -9.570 -8.246 2.265 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -10.279 -8.331 3.881 1.00 0.00 H new ATOM 349 N GLY A 27 -5.320 -2.246 2.007 1.00 0.00 N ATOM 350 CA GLY A 27 -4.443 -1.152 2.401 1.00 0.00 C ATOM 351 C GLY A 27 -4.965 0.208 1.952 1.00 0.00 C ATOM 352 O GLY A 27 -6.127 0.318 1.547 1.00 0.00 O ATOM 0 H GLY A 27 -5.926 -2.029 1.216 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -4.330 -1.154 3.485 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -3.452 -1.315 1.977 1.00 0.00 H new ATOM 356 N LYS A 28 -4.123 1.241 2.049 1.00 0.00 N ATOM 357 CA LYS A 28 -4.337 2.582 1.511 1.00 0.00 C ATOM 358 C LYS A 28 -2.967 3.230 1.319 1.00 0.00 C ATOM 359 O LYS A 28 -2.003 2.796 1.953 1.00 0.00 O ATOM 360 CB LYS A 28 -5.190 3.471 2.438 1.00 0.00 C ATOM 361 CG LYS A 28 -6.689 3.135 2.471 1.00 0.00 C ATOM 362 CD LYS A 28 -7.082 2.379 3.750 1.00 0.00 C ATOM 363 CE LYS A 28 -8.473 1.738 3.610 1.00 0.00 C ATOM 364 NZ LYS A 28 -8.406 0.441 2.907 1.00 0.00 N ATOM 0 H LYS A 28 -3.228 1.157 2.531 1.00 0.00 H new ATOM 0 HA LYS A 28 -4.882 2.490 0.572 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -4.795 3.396 3.451 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -5.074 4.509 2.127 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -7.268 4.056 2.402 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -6.944 2.531 1.600 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -6.342 1.607 3.961 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -7.078 3.065 4.597 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -8.909 1.594 4.599 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -9.133 2.414 3.066 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -9.300 0.272 2.404 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -7.622 0.456 2.224 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -8.249 -0.320 3.598 1.00 0.00 H new ATOM 374 N CYS A 29 -2.877 4.240 0.447 1.00 0.00 N ATOM 375 CA CYS A 29 -1.625 4.943 0.229 1.00 0.00 C ATOM 376 C CYS A 29 -1.540 6.104 1.208 1.00 0.00 C ATOM 377 O CYS A 29 -2.551 6.522 1.771 1.00 0.00 O ATOM 378 CB CYS A 29 -1.402 5.413 -1.218 1.00 0.00 C ATOM 379 SG CYS A 29 -1.369 7.176 -1.611 1.00 0.00 S ATOM 0 H CYS A 29 -3.658 4.582 -0.114 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.820 4.231 0.408 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -0.454 4.991 -1.552 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -2.184 4.961 -1.828 1.00 0.00 H new ATOM 383 N GLN A 30 -0.336 6.637 1.398 1.00 0.00 N ATOM 384 CA GLN A 30 -0.139 7.887 2.098 1.00 0.00 C ATOM 385 C GLN A 30 0.929 8.652 1.335 1.00 0.00 C ATOM 386 O GLN A 30 2.045 8.163 1.181 1.00 0.00 O ATOM 387 CB GLN A 30 0.292 7.614 3.544 1.00 0.00 C ATOM 388 CG GLN A 30 0.069 8.835 4.455 1.00 0.00 C ATOM 389 CD GLN A 30 -0.137 8.476 5.931 1.00 0.00 C ATOM 390 OE1 GLN A 30 0.365 7.475 6.441 1.00 0.00 O ATOM 391 NE2 GLN A 30 -0.906 9.292 6.646 1.00 0.00 N ATOM 0 H GLN A 30 0.528 6.207 1.067 1.00 0.00 H new ATOM 0 HA GLN A 30 -1.058 8.471 2.145 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -0.268 6.764 3.934 1.00 0.00 H new ATOM 0 HB3 GLN A 30 1.346 7.337 3.562 1.00 0.00 H new ATOM 0 HG2 GLN A 30 0.927 9.502 4.369 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -0.801 9.387 4.100 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -1.316 10.118 6.211 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -1.086 9.092 7.630 1.00 0.00 H new ATOM 398 N ASN A 31 0.598 9.851 0.861 1.00 0.00 N ATOM 399 CA ASN A 31 1.564 10.771 0.293 1.00 0.00 C ATOM 400 C ASN A 31 2.025 10.262 -1.081 1.00 0.00 C ATOM 401 O ASN A 31 1.383 10.564 -2.082 1.00 0.00 O ATOM 402 CB ASN A 31 2.674 11.035 1.335 1.00 0.00 C ATOM 403 CG ASN A 31 3.407 12.332 1.020 1.00 0.00 C ATOM 404 OD1 ASN A 31 4.499 12.311 0.468 1.00 0.00 O ATOM 405 ND2 ASN A 31 2.815 13.475 1.359 1.00 0.00 N ATOM 0 H ASN A 31 -0.357 10.208 0.863 1.00 0.00 H new ATOM 0 HA ASN A 31 1.131 11.749 0.082 1.00 0.00 H new ATOM 0 HB2 ASN A 31 2.238 11.090 2.333 1.00 0.00 H new ATOM 0 HB3 ASN A 31 3.380 10.204 1.341 1.00 0.00 H new ATOM 0 HD21 ASN A 31 3.272 14.365 1.160 1.00 0.00 H new ATOM 0 HD22 ASN A 31 1.904 13.461 1.818 1.00 0.00 H new ATOM 411 N ASN A 32 3.067 9.426 -1.105 1.00 0.00 N ATOM 412 CA ASN A 32 3.486 8.522 -2.176 1.00 0.00 C ATOM 413 C ASN A 32 4.360 7.465 -1.502 1.00 0.00 C ATOM 414 O ASN A 32 5.497 7.222 -1.889 1.00 0.00 O ATOM 415 CB ASN A 32 4.259 9.202 -3.318 1.00 0.00 C ATOM 416 CG ASN A 32 3.519 10.301 -4.004 1.00 0.00 C ATOM 417 OD1 ASN A 32 3.819 11.483 -3.861 1.00 0.00 O ATOM 418 ND2 ASN A 32 2.477 9.916 -4.679 1.00 0.00 N ATOM 0 H ASN A 32 3.694 9.360 -0.303 1.00 0.00 H new ATOM 0 HA ASN A 32 2.601 8.108 -2.659 1.00 0.00 H new ATOM 0 HB2 ASN A 32 5.191 9.603 -2.919 1.00 0.00 H new ATOM 0 HB3 ASN A 32 4.528 8.447 -4.057 1.00 0.00 H new ATOM 0 HD21 ASN A 32 1.869 10.608 -5.117 1.00 0.00 H new ATOM 0 HD22 ASN A 32 2.268 8.922 -4.771 1.00 0.00 H new ATOM 424 N GLN A 33 3.800 6.864 -0.458 1.00 0.00 N ATOM 425 CA GLN A 33 4.185 5.635 0.196 1.00 0.00 C ATOM 426 C GLN A 33 2.847 4.928 0.437 1.00 0.00 C ATOM 427 O GLN A 33 1.807 5.436 0.011 1.00 0.00 O ATOM 428 CB GLN A 33 4.878 5.952 1.527 1.00 0.00 C ATOM 429 CG GLN A 33 6.290 6.508 1.322 1.00 0.00 C ATOM 430 CD GLN A 33 6.995 6.734 2.656 1.00 0.00 C ATOM 431 OE1 GLN A 33 7.323 7.863 3.009 1.00 0.00 O ATOM 432 NE2 GLN A 33 7.223 5.670 3.423 1.00 0.00 N ATOM 0 H GLN A 33 2.981 7.275 -0.009 1.00 0.00 H new ATOM 0 HA GLN A 33 4.882 5.031 -0.384 1.00 0.00 H new ATOM 0 HB2 GLN A 33 4.281 6.675 2.083 1.00 0.00 H new ATOM 0 HB3 GLN A 33 4.929 5.048 2.133 1.00 0.00 H new ATOM 0 HG2 GLN A 33 6.871 5.815 0.714 1.00 0.00 H new ATOM 0 HG3 GLN A 33 6.237 7.448 0.772 1.00 0.00 H new ATOM 0 HE21 GLN A 33 6.940 4.743 3.106 1.00 0.00 H new ATOM 0 HE22 GLN A 33 7.680 5.782 4.328 1.00 0.00 H new ATOM 439 N CYS A 34 2.827 3.785 1.122 1.00 0.00 N ATOM 440 CA CYS A 34 1.621 2.992 1.207 1.00 0.00 C ATOM 441 C CYS A 34 1.627 2.159 2.473 1.00 0.00 C ATOM 442 O CYS A 34 2.646 2.070 3.158 1.00 0.00 O ATOM 443 CB CYS A 34 1.552 2.095 -0.038 1.00 0.00 C ATOM 444 SG CYS A 34 0.743 2.482 -1.606 1.00 0.00 S ATOM 0 H CYS A 34 3.629 3.398 1.619 1.00 0.00 H new ATOM 0 HA CYS A 34 0.744 3.639 1.245 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.588 1.872 -0.293 1.00 0.00 H new ATOM 0 HB3 CYS A 34 1.099 1.163 0.300 1.00 0.00 H new ATOM 448 N ARG A 35 0.453 1.615 2.806 1.00 0.00 N ATOM 449 CA ARG A 35 0.165 0.984 4.083 1.00 0.00 C ATOM 450 C ARG A 35 -0.830 -0.135 3.848 1.00 0.00 C ATOM 451 O ARG A 35 -1.625 -0.081 2.910 1.00 0.00 O ATOM 452 CB ARG A 35 -0.434 1.993 5.074 1.00 0.00 C ATOM 453 CG ARG A 35 0.439 3.241 5.043 1.00 0.00 C ATOM 454 CD ARG A 35 0.125 4.334 6.047 1.00 0.00 C ATOM 455 NE ARG A 35 0.481 3.789 7.333 1.00 0.00 N ATOM 456 CZ ARG A 35 0.790 4.417 8.469 1.00 0.00 C ATOM 457 NH1 ARG A 35 0.703 5.748 8.555 1.00 0.00 N ATOM 458 NH2 ARG A 35 1.200 3.661 9.492 1.00 0.00 N ATOM 0 H ARG A 35 -0.344 1.605 2.169 1.00 0.00 H new ATOM 0 HA ARG A 35 1.092 0.598 4.508 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -1.460 2.237 4.799 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -0.464 1.571 6.079 1.00 0.00 H new ATOM 0 HG2 ARG A 35 1.474 2.933 5.192 1.00 0.00 H new ATOM 0 HG3 ARG A 35 0.376 3.672 4.044 1.00 0.00 H new ATOM 0 HD2 ARG A 35 0.694 5.239 5.833 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -0.930 4.606 6.014 1.00 0.00 H new ATOM 0 HE ARG A 35 0.499 2.770 7.382 1.00 0.00 H new ATOM 0 HH11 ARG A 35 0.398 6.292 7.748 1.00 0.00 H new ATOM 0 HH12 ARG A 35 0.941 6.219 9.428 1.00 0.00 H new ATOM 0 HH21 ARG A 35 1.266 2.649 9.384 1.00 0.00 H new ATOM 0 HH22 ARG A 35 1.447 4.096 10.381 1.00 0.00 H new ATOM 469 N CYS A 36 -0.773 -1.127 4.729 1.00 0.00 N ATOM 470 CA CYS A 36 -1.560 -2.356 4.619 1.00 0.00 C ATOM 471 C CYS A 36 -1.950 -2.834 6.007 1.00 0.00 C ATOM 472 O CYS A 36 -1.249 -2.541 6.968 1.00 0.00 O ATOM 473 CB CYS A 36 -0.778 -3.414 3.846 1.00 0.00 C ATOM 474 SG CYS A 36 -1.704 -4.927 3.500 1.00 0.00 S ATOM 0 H CYS A 36 -0.171 -1.103 5.552 1.00 0.00 H new ATOM 0 HA CYS A 36 -2.476 -2.162 4.062 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -0.444 -2.983 2.902 1.00 0.00 H new ATOM 0 HB3 CYS A 36 0.117 -3.672 4.412 1.00 0.00 H new ATOM 478 N TYR A 37 -3.111 -3.473 6.136 1.00 0.00 N ATOM 479 CA TYR A 37 -3.702 -3.783 7.429 1.00 0.00 C ATOM 480 C TYR A 37 -2.915 -4.857 8.194 1.00 0.00 C ATOM 481 O TYR A 37 -1.955 -5.428 7.680 1.00 0.00 O ATOM 482 CB TYR A 37 -5.188 -4.123 7.259 1.00 0.00 C ATOM 483 CG TYR A 37 -5.545 -5.598 7.206 1.00 0.00 C ATOM 484 CD1 TYR A 37 -5.163 -6.381 6.100 1.00 0.00 C ATOM 485 CD2 TYR A 37 -6.345 -6.164 8.216 1.00 0.00 C ATOM 486 CE1 TYR A 37 -5.689 -7.675 5.944 1.00 0.00 C ATOM 487 CE2 TYR A 37 -6.814 -7.483 8.092 1.00 0.00 C ATOM 488 CZ TYR A 37 -6.517 -8.225 6.936 1.00 0.00 C ATOM 489 OH TYR A 37 -7.010 -9.484 6.781 1.00 0.00 O ATOM 0 H TYR A 37 -3.667 -3.790 5.342 1.00 0.00 H new ATOM 0 HA TYR A 37 -3.639 -2.895 8.058 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -5.738 -3.668 8.083 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -5.542 -3.653 6.341 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -4.467 -5.988 5.373 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -6.600 -5.583 9.090 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -5.456 -8.248 5.059 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -7.401 -7.925 8.883 1.00 0.00 H new ATOM 0 HH TYR A 37 -7.564 -9.716 7.556 1.00 0.00 H new TER 498 TYR A 37