USER MOD reduce.3.24.130724 H: found=0, std=0, add=274, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 275 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 ASP N :NH3+ -114:sc= 1.16 (180deg=-0.245) USER MOD Single : A 2 LYS NZ :NH3+ -167:sc= -0.0118 (180deg=-0.16) USER MOD Single : A 6 SER OG : rot 160:sc= 0.00221 USER MOD Single : A 13 ASN : amide:sc=-0.00196 X(o=-0.002,f=-0.46) USER MOD Single : A 14 TYR OH : rot 180:sc= -0.072 USER MOD Single : A 15 THR OG1 : rot 180:sc= -0.0413 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -0.0013 K(o=-0.0013,f=-0.54) USER MOD Single : A 19 ASN : amide:sc= 0.351 K(o=0.35,f=-0.54) USER MOD Single : A 23 LYS NZ :NH3+ 161:sc= -0.128 (180deg=-0.595) USER MOD Single : A 27 TYR OH : rot 100:sc= -0.971 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HD1:sc= -0.594 K(o=-0.59,f=-3.5!) USER MOD Single : A 39 ASN : amide:sc=-0.00609 X(o=-0.0061,f=-0.0061) USER MOD Single : A 44 THR OG1 : rot 2:sc= -0.0922 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 6.634 -3.165 -4.678 1.00 0.00 N ATOM 2 CA ASP A 1 5.354 -2.532 -4.264 1.00 0.00 C ATOM 3 C ASP A 1 4.354 -2.522 -5.403 1.00 0.00 C ATOM 4 O ASP A 1 4.707 -2.226 -6.545 1.00 0.00 O ATOM 5 CB ASP A 1 5.607 -1.085 -3.833 1.00 0.00 C ATOM 6 CG ASP A 1 6.299 -0.970 -2.495 1.00 0.00 C ATOM 7 OD1 ASP A 1 5.724 -1.418 -1.481 1.00 0.00 O ATOM 8 OD2 ASP A 1 7.417 -0.426 -2.448 1.00 0.00 O ATOM 0 H1 ASP A 1 6.773 -4.048 -4.146 1.00 0.00 H new ATOM 0 H2 ASP A 1 6.604 -3.375 -5.696 1.00 0.00 H new ATOM 0 H3 ASP A 1 7.422 -2.515 -4.482 1.00 0.00 H new ATOM 0 HA ASP A 1 4.949 -3.114 -3.436 1.00 0.00 H new ATOM 0 HB2 ASP A 1 6.213 -0.589 -4.591 1.00 0.00 H new ATOM 0 HB3 ASP A 1 4.655 -0.555 -3.788 1.00 0.00 H new ATOM 15 N LYS A 2 3.102 -2.808 -5.086 1.00 0.00 N ATOM 16 CA LYS A 2 2.048 -2.793 -6.084 1.00 0.00 C ATOM 17 C LYS A 2 1.078 -1.661 -5.781 1.00 0.00 C ATOM 18 O LYS A 2 0.609 -1.518 -4.650 1.00 0.00 O ATOM 19 CB LYS A 2 1.311 -4.133 -6.135 1.00 0.00 C ATOM 20 CG LYS A 2 0.173 -4.154 -7.147 1.00 0.00 C ATOM 21 CD LYS A 2 -0.414 -5.546 -7.309 1.00 0.00 C ATOM 22 CE LYS A 2 0.550 -6.484 -8.018 1.00 0.00 C ATOM 23 NZ LYS A 2 0.745 -6.109 -9.443 1.00 0.00 N ATOM 0 H LYS A 2 2.792 -3.053 -4.146 1.00 0.00 H new ATOM 0 HA LYS A 2 2.499 -2.630 -7.063 1.00 0.00 H new ATOM 0 HB2 LYS A 2 2.022 -4.922 -6.381 1.00 0.00 H new ATOM 0 HB3 LYS A 2 0.913 -4.359 -5.146 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -0.609 -3.465 -6.829 1.00 0.00 H new ATOM 0 HG3 LYS A 2 0.538 -3.799 -8.111 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -0.662 -5.953 -6.329 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -1.344 -5.485 -7.874 1.00 0.00 H new ATOM 0 HE2 LYS A 2 1.512 -6.471 -7.505 1.00 0.00 H new ATOM 0 HE3 LYS A 2 0.171 -7.504 -7.960 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 1.224 -6.884 -9.944 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -0.180 -5.931 -9.885 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 1.327 -5.249 -9.499 1.00 0.00 H new ATOM 37 N LEU A 3 0.798 -0.852 -6.791 1.00 0.00 N ATOM 38 CA LEU A 3 -0.101 0.281 -6.650 1.00 0.00 C ATOM 39 C LEU A 3 -1.550 -0.178 -6.538 1.00 0.00 C ATOM 40 O LEU A 3 -2.040 -0.941 -7.376 1.00 0.00 O ATOM 41 CB LEU A 3 0.061 1.224 -7.845 1.00 0.00 C ATOM 42 CG LEU A 3 -0.873 2.435 -7.862 1.00 0.00 C ATOM 43 CD1 LEU A 3 -0.699 3.264 -6.601 1.00 0.00 C ATOM 44 CD2 LEU A 3 -0.615 3.283 -9.096 1.00 0.00 C ATOM 0 H LEU A 3 1.186 -0.962 -7.728 1.00 0.00 H new ATOM 0 HA LEU A 3 0.157 0.811 -5.733 1.00 0.00 H new ATOM 0 HB2 LEU A 3 1.091 1.581 -7.866 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -0.097 0.653 -8.760 1.00 0.00 H new ATOM 0 HG LEU A 3 -1.902 2.076 -7.895 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -1.372 4.121 -6.633 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -0.931 2.653 -5.729 1.00 0.00 H new ATOM 0 HD13 LEU A 3 0.331 3.614 -6.535 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -1.287 4.141 -9.095 1.00 0.00 H new ATOM 0 HD22 LEU A 3 0.418 3.631 -9.089 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -0.791 2.686 -9.991 1.00 0.00 H new ATOM 56 N ILE A 4 -2.232 0.293 -5.504 1.00 0.00 N ATOM 57 CA ILE A 4 -3.629 -0.062 -5.290 1.00 0.00 C ATOM 58 C ILE A 4 -4.517 1.178 -5.294 1.00 0.00 C ATOM 59 O ILE A 4 -5.664 1.124 -5.735 1.00 0.00 O ATOM 60 CB ILE A 4 -3.842 -0.847 -3.980 1.00 0.00 C ATOM 61 CG1 ILE A 4 -3.282 -0.075 -2.781 1.00 0.00 C ATOM 62 CG2 ILE A 4 -3.200 -2.223 -4.083 1.00 0.00 C ATOM 63 CD1 ILE A 4 -3.608 -0.710 -1.448 1.00 0.00 C ATOM 0 H ILE A 4 -1.842 0.921 -4.801 1.00 0.00 H new ATOM 0 HA ILE A 4 -3.911 -0.711 -6.119 1.00 0.00 H new ATOM 0 HB ILE A 4 -4.913 -0.973 -3.824 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -2.199 0.002 -2.882 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -3.677 0.941 -2.797 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -3.357 -2.768 -3.152 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -3.652 -2.775 -4.907 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -2.131 -2.113 -4.263 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -3.180 -0.110 -0.645 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -4.690 -0.763 -1.325 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -3.189 -1.716 -1.412 1.00 0.00 H new ATOM 75 N GLY A 5 -3.989 2.293 -4.806 1.00 0.00 N ATOM 76 CA GLY A 5 -4.753 3.525 -4.772 1.00 0.00 C ATOM 77 C GLY A 5 -3.951 4.665 -4.190 1.00 0.00 C ATOM 78 O GLY A 5 -2.724 4.594 -4.138 1.00 0.00 O ATOM 0 H GLY A 5 -3.043 2.366 -4.432 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.072 3.783 -5.782 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -5.656 3.377 -4.180 1.00 0.00 H new ATOM 82 N SER A 6 -4.629 5.704 -3.739 1.00 0.00 N ATOM 83 CA SER A 6 -3.954 6.845 -3.147 1.00 0.00 C ATOM 84 C SER A 6 -4.128 6.824 -1.638 1.00 0.00 C ATOM 85 O SER A 6 -5.224 6.588 -1.137 1.00 0.00 O ATOM 86 CB SER A 6 -4.497 8.156 -3.721 1.00 0.00 C ATOM 87 OG SER A 6 -3.755 9.268 -3.244 1.00 0.00 O ATOM 0 H SER A 6 -5.646 5.782 -3.771 1.00 0.00 H new ATOM 0 HA SER A 6 -2.893 6.780 -3.386 1.00 0.00 H new ATOM 0 HB2 SER A 6 -4.453 8.126 -4.810 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.546 8.270 -3.447 1.00 0.00 H new ATOM 0 HG SER A 6 -3.891 10.032 -3.842 1.00 0.00 H new ATOM 93 N CYS A 7 -3.047 7.066 -0.915 1.00 0.00 N ATOM 94 CA CYS A 7 -3.098 7.071 0.537 1.00 0.00 C ATOM 95 C CYS A 7 -3.350 8.491 1.045 1.00 0.00 C ATOM 96 O CYS A 7 -3.441 8.731 2.249 1.00 0.00 O ATOM 97 CB CYS A 7 -1.796 6.505 1.109 1.00 0.00 C ATOM 98 SG CYS A 7 -1.877 6.038 2.870 1.00 0.00 S ATOM 0 H CYS A 7 -2.126 7.261 -1.308 1.00 0.00 H new ATOM 0 HA CYS A 7 -3.920 6.438 0.871 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.510 5.628 0.527 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.006 7.245 0.979 1.00 0.00 H new ATOM 103 N VAL A 8 -3.475 9.427 0.108 1.00 0.00 N ATOM 104 CA VAL A 8 -3.732 10.823 0.438 1.00 0.00 C ATOM 105 C VAL A 8 -5.230 11.073 0.562 1.00 0.00 C ATOM 106 O VAL A 8 -6.004 10.691 -0.317 1.00 0.00 O ATOM 107 CB VAL A 8 -3.143 11.770 -0.630 1.00 0.00 C ATOM 108 CG1 VAL A 8 -3.456 13.224 -0.309 1.00 0.00 C ATOM 109 CG2 VAL A 8 -1.644 11.564 -0.748 1.00 0.00 C ATOM 0 H VAL A 8 -3.402 9.240 -0.892 1.00 0.00 H new ATOM 0 HA VAL A 8 -3.247 11.029 1.392 1.00 0.00 H new ATOM 0 HB VAL A 8 -3.607 11.530 -1.587 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -3.028 13.867 -1.079 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -4.536 13.365 -0.277 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -3.028 13.483 0.659 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -1.243 12.238 -1.505 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -1.171 11.773 0.212 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -1.440 10.533 -1.036 1.00 0.00 H new ATOM 119 N TRP A 9 -5.631 11.714 1.653 1.00 0.00 N ATOM 120 CA TRP A 9 -7.035 12.022 1.905 1.00 0.00 C ATOM 121 C TRP A 9 -7.503 13.187 1.025 1.00 0.00 C ATOM 122 O TRP A 9 -7.867 14.257 1.518 1.00 0.00 O ATOM 123 CB TRP A 9 -7.241 12.340 3.392 1.00 0.00 C ATOM 124 CG TRP A 9 -8.679 12.525 3.776 1.00 0.00 C ATOM 125 CD1 TRP A 9 -9.754 11.853 3.272 1.00 0.00 C ATOM 126 CD2 TRP A 9 -9.196 13.439 4.750 1.00 0.00 C ATOM 127 NE1 TRP A 9 -10.908 12.301 3.863 1.00 0.00 N ATOM 128 CE2 TRP A 9 -10.592 13.271 4.777 1.00 0.00 C ATOM 129 CE3 TRP A 9 -8.613 14.382 5.600 1.00 0.00 C ATOM 130 CZ2 TRP A 9 -11.414 14.012 5.621 1.00 0.00 C ATOM 131 CZ3 TRP A 9 -9.430 15.117 6.439 1.00 0.00 C ATOM 132 CH2 TRP A 9 -10.818 14.928 6.444 1.00 0.00 C ATOM 0 H TRP A 9 -4.997 12.034 2.385 1.00 0.00 H new ATOM 0 HA TRP A 9 -7.637 11.151 1.649 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -6.816 11.533 3.989 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -6.688 13.246 3.641 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -9.704 11.081 2.518 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -11.849 11.966 3.655 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -7.544 14.534 5.602 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -12.484 13.869 5.626 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -8.991 15.849 7.101 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -11.430 15.517 7.111 1.00 0.00 H new ATOM 143 N GLY A 10 -7.476 12.969 -0.279 1.00 0.00 N ATOM 144 CA GLY A 10 -7.883 13.991 -1.220 1.00 0.00 C ATOM 145 C GLY A 10 -7.498 13.624 -2.635 1.00 0.00 C ATOM 146 O GLY A 10 -6.830 14.397 -3.324 1.00 0.00 O ATOM 0 H GLY A 10 -7.176 12.093 -0.707 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -8.962 14.133 -1.160 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -7.421 14.941 -0.950 1.00 0.00 H new ATOM 150 N ALA A 11 -7.905 12.436 -3.066 1.00 0.00 N ATOM 151 CA ALA A 11 -7.589 11.954 -4.403 1.00 0.00 C ATOM 152 C ALA A 11 -8.507 10.806 -4.797 1.00 0.00 C ATOM 153 O ALA A 11 -9.117 10.167 -3.939 1.00 0.00 O ATOM 154 CB ALA A 11 -6.135 11.512 -4.476 1.00 0.00 C ATOM 0 H ALA A 11 -8.457 11.787 -2.505 1.00 0.00 H new ATOM 0 HA ALA A 11 -7.744 12.773 -5.105 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -5.914 11.154 -5.481 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -5.486 12.355 -4.240 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -5.962 10.709 -3.759 1.00 0.00 H new ATOM 160 N VAL A 12 -8.608 10.557 -6.097 1.00 0.00 N ATOM 161 CA VAL A 12 -9.454 9.489 -6.614 1.00 0.00 C ATOM 162 C VAL A 12 -8.932 8.118 -6.173 1.00 0.00 C ATOM 163 O VAL A 12 -7.725 7.855 -6.252 1.00 0.00 O ATOM 164 CB VAL A 12 -9.532 9.533 -8.158 1.00 0.00 C ATOM 165 CG1 VAL A 12 -10.421 8.422 -8.695 1.00 0.00 C ATOM 166 CG2 VAL A 12 -10.037 10.888 -8.631 1.00 0.00 C ATOM 0 H VAL A 12 -8.111 11.084 -6.816 1.00 0.00 H new ATOM 0 HA VAL A 12 -10.453 9.642 -6.206 1.00 0.00 H new ATOM 0 HB VAL A 12 -8.525 9.380 -8.547 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -10.457 8.478 -9.783 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -10.017 7.455 -8.395 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -11.428 8.535 -8.293 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -10.085 10.899 -9.720 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -11.031 11.069 -8.222 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -9.357 11.669 -8.290 1.00 0.00 H new ATOM 176 N ASN A 13 -9.847 7.263 -5.706 1.00 0.00 N ATOM 177 CA ASN A 13 -9.511 5.917 -5.240 1.00 0.00 C ATOM 178 C ASN A 13 -8.636 5.989 -3.991 1.00 0.00 C ATOM 179 O ASN A 13 -7.516 5.473 -3.948 1.00 0.00 O ATOM 180 CB ASN A 13 -8.839 5.102 -6.353 1.00 0.00 C ATOM 181 CG ASN A 13 -8.609 3.652 -5.975 1.00 0.00 C ATOM 182 OD1 ASN A 13 -9.469 2.998 -5.381 1.00 0.00 O ATOM 183 ND2 ASN A 13 -7.456 3.129 -6.351 1.00 0.00 N ATOM 0 H ASN A 13 -10.840 7.486 -5.641 1.00 0.00 H new ATOM 0 HA ASN A 13 -10.434 5.402 -4.973 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -9.458 5.143 -7.249 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -7.883 5.561 -6.604 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -7.251 2.150 -6.152 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -6.771 3.704 -6.841 1.00 0.00 H new ATOM 190 N TYR A 14 -9.170 6.653 -2.977 1.00 0.00 N ATOM 191 CA TYR A 14 -8.481 6.824 -1.709 1.00 0.00 C ATOM 192 C TYR A 14 -8.527 5.538 -0.891 1.00 0.00 C ATOM 193 O TYR A 14 -9.552 4.858 -0.832 1.00 0.00 O ATOM 194 CB TYR A 14 -9.116 7.975 -0.913 1.00 0.00 C ATOM 195 CG TYR A 14 -8.577 8.132 0.498 1.00 0.00 C ATOM 196 CD1 TYR A 14 -7.212 8.151 0.749 1.00 0.00 C ATOM 197 CD2 TYR A 14 -9.441 8.261 1.580 1.00 0.00 C ATOM 198 CE1 TYR A 14 -6.721 8.292 2.031 1.00 0.00 C ATOM 199 CE2 TYR A 14 -8.956 8.404 2.867 1.00 0.00 C ATOM 200 CZ TYR A 14 -7.595 8.419 3.087 1.00 0.00 C ATOM 201 OH TYR A 14 -7.107 8.565 4.367 1.00 0.00 O ATOM 0 H TYR A 14 -10.092 7.088 -3.011 1.00 0.00 H new ATOM 0 HA TYR A 14 -7.438 7.065 -1.916 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -8.957 8.907 -1.456 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -10.193 7.815 -0.862 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -6.521 8.054 -0.075 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -10.508 8.249 1.412 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -5.655 8.303 2.205 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -9.640 8.504 3.696 1.00 0.00 H new ATOM 0 HH TYR A 14 -7.855 8.643 4.995 1.00 0.00 H new ATOM 211 N THR A 15 -7.416 5.222 -0.252 1.00 0.00 N ATOM 212 CA THR A 15 -7.306 4.045 0.584 1.00 0.00 C ATOM 213 C THR A 15 -6.326 4.334 1.715 1.00 0.00 C ATOM 214 O THR A 15 -5.196 4.755 1.471 1.00 0.00 O ATOM 215 CB THR A 15 -6.830 2.818 -0.224 1.00 0.00 C ATOM 216 OG1 THR A 15 -7.594 2.701 -1.434 1.00 0.00 O ATOM 217 CG2 THR A 15 -6.981 1.541 0.590 1.00 0.00 C ATOM 0 H THR A 15 -6.562 5.778 -0.300 1.00 0.00 H new ATOM 0 HA THR A 15 -8.291 3.811 0.988 1.00 0.00 H new ATOM 0 HB THR A 15 -5.777 2.959 -0.465 1.00 0.00 H new ATOM 0 HG1 THR A 15 -7.285 1.922 -1.942 1.00 0.00 H new ATOM 0 HG21 THR A 15 -6.639 0.691 -0.000 1.00 0.00 H new ATOM 0 HG22 THR A 15 -6.383 1.616 1.498 1.00 0.00 H new ATOM 0 HG23 THR A 15 -8.029 1.401 0.856 1.00 0.00 H new ATOM 225 N SER A 16 -6.766 4.140 2.948 1.00 0.00 N ATOM 226 CA SER A 16 -5.925 4.403 4.103 1.00 0.00 C ATOM 227 C SER A 16 -5.463 3.091 4.726 1.00 0.00 C ATOM 228 O SER A 16 -4.272 2.893 4.985 1.00 0.00 O ATOM 229 CB SER A 16 -6.696 5.244 5.127 1.00 0.00 C ATOM 230 OG SER A 16 -5.852 5.704 6.168 1.00 0.00 O ATOM 0 H SER A 16 -7.701 3.801 3.174 1.00 0.00 H new ATOM 0 HA SER A 16 -5.044 4.961 3.784 1.00 0.00 H new ATOM 0 HB2 SER A 16 -7.155 6.097 4.626 1.00 0.00 H new ATOM 0 HB3 SER A 16 -7.506 4.650 5.550 1.00 0.00 H new ATOM 0 HG SER A 16 -6.375 6.238 6.802 1.00 0.00 H new ATOM 236 N ASN A 17 -6.409 2.189 4.949 1.00 0.00 N ATOM 237 CA ASN A 17 -6.113 0.885 5.531 1.00 0.00 C ATOM 238 C ASN A 17 -5.639 -0.080 4.453 1.00 0.00 C ATOM 239 O ASN A 17 -6.152 -1.193 4.322 1.00 0.00 O ATOM 240 CB ASN A 17 -7.343 0.320 6.252 1.00 0.00 C ATOM 241 CG ASN A 17 -7.712 1.120 7.489 1.00 0.00 C ATOM 242 OD1 ASN A 17 -8.013 2.312 7.408 1.00 0.00 O ATOM 243 ND2 ASN A 17 -7.684 0.474 8.643 1.00 0.00 N ATOM 0 H ASN A 17 -7.395 2.337 4.734 1.00 0.00 H new ATOM 0 HA ASN A 17 -5.315 1.009 6.263 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -8.189 0.309 5.565 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -7.150 -0.714 6.537 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -7.917 0.963 9.507 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -7.430 -0.513 8.669 1.00 0.00 H new ATOM 250 N CYS A 18 -4.662 0.364 3.675 1.00 0.00 N ATOM 251 CA CYS A 18 -4.113 -0.439 2.597 1.00 0.00 C ATOM 252 C CYS A 18 -3.484 -1.711 3.136 1.00 0.00 C ATOM 253 O CYS A 18 -3.721 -2.789 2.606 1.00 0.00 O ATOM 254 CB CYS A 18 -3.069 0.359 1.821 1.00 0.00 C ATOM 255 SG CYS A 18 -3.652 1.989 1.266 1.00 0.00 S ATOM 0 H CYS A 18 -4.232 1.284 3.773 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.931 -0.709 1.929 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.188 0.493 2.449 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.756 -0.219 0.952 1.00 0.00 H new ATOM 260 N ASN A 19 -2.686 -1.579 4.195 1.00 0.00 N ATOM 261 CA ASN A 19 -2.016 -2.725 4.809 1.00 0.00 C ATOM 262 C ASN A 19 -2.997 -3.850 5.102 1.00 0.00 C ATOM 263 O ASN A 19 -2.718 -5.011 4.807 1.00 0.00 O ATOM 264 CB ASN A 19 -1.295 -2.309 6.095 1.00 0.00 C ATOM 265 CG ASN A 19 -0.718 -3.495 6.854 1.00 0.00 C ATOM 266 OD1 ASN A 19 -1.426 -4.199 7.577 1.00 0.00 O ATOM 267 ND2 ASN A 19 0.568 -3.735 6.678 1.00 0.00 N ATOM 0 H ASN A 19 -2.487 -0.686 4.647 1.00 0.00 H new ATOM 0 HA ASN A 19 -1.279 -3.093 4.095 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -0.492 -1.615 5.848 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -1.991 -1.774 6.740 1.00 0.00 H new ATOM 0 HD21 ASN A 19 1.008 -4.526 7.148 1.00 0.00 H new ATOM 0 HD22 ASN A 19 1.121 -3.130 6.072 1.00 0.00 H new ATOM 274 N ALA A 20 -4.142 -3.501 5.673 1.00 0.00 N ATOM 275 CA ALA A 20 -5.166 -4.481 6.002 1.00 0.00 C ATOM 276 C ALA A 20 -5.596 -5.264 4.769 1.00 0.00 C ATOM 277 O ALA A 20 -5.697 -6.491 4.809 1.00 0.00 O ATOM 278 CB ALA A 20 -6.366 -3.794 6.634 1.00 0.00 C ATOM 0 H ALA A 20 -4.385 -2.541 5.919 1.00 0.00 H new ATOM 0 HA ALA A 20 -4.742 -5.186 6.717 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -7.125 -4.538 6.876 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -6.055 -3.284 7.545 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.779 -3.067 5.935 1.00 0.00 H new ATOM 284 N GLU A 21 -5.844 -4.554 3.674 1.00 0.00 N ATOM 285 CA GLU A 21 -6.262 -5.194 2.436 1.00 0.00 C ATOM 286 C GLU A 21 -5.088 -5.907 1.766 1.00 0.00 C ATOM 287 O GLU A 21 -5.240 -7.019 1.266 1.00 0.00 O ATOM 288 CB GLU A 21 -6.890 -4.178 1.484 1.00 0.00 C ATOM 289 CG GLU A 21 -7.635 -4.827 0.330 1.00 0.00 C ATOM 290 CD GLU A 21 -8.462 -3.841 -0.462 1.00 0.00 C ATOM 291 OE1 GLU A 21 -9.307 -3.149 0.138 1.00 0.00 O ATOM 292 OE2 GLU A 21 -8.287 -3.767 -1.694 1.00 0.00 O ATOM 0 H GLU A 21 -5.763 -3.539 3.620 1.00 0.00 H new ATOM 0 HA GLU A 21 -7.016 -5.941 2.683 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -7.578 -3.543 2.042 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -6.109 -3.530 1.086 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -6.918 -5.309 -0.334 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -8.286 -5.610 0.718 1.00 0.00 H new ATOM 299 N CYS A 22 -3.917 -5.273 1.772 1.00 0.00 N ATOM 300 CA CYS A 22 -2.721 -5.862 1.181 1.00 0.00 C ATOM 301 C CYS A 22 -2.437 -7.209 1.836 1.00 0.00 C ATOM 302 O CYS A 22 -2.219 -8.219 1.160 1.00 0.00 O ATOM 303 CB CYS A 22 -1.512 -4.934 1.364 1.00 0.00 C ATOM 304 SG CYS A 22 -1.662 -3.297 0.569 1.00 0.00 S ATOM 0 H CYS A 22 -3.773 -4.350 2.181 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.893 -6.002 0.114 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.344 -4.788 2.431 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.628 -5.433 0.968 1.00 0.00 H new ATOM 309 N LYS A 23 -2.468 -7.214 3.162 1.00 0.00 N ATOM 310 CA LYS A 23 -2.245 -8.408 3.944 1.00 0.00 C ATOM 311 C LYS A 23 -3.351 -9.426 3.686 1.00 0.00 C ATOM 312 O LYS A 23 -3.094 -10.624 3.586 1.00 0.00 O ATOM 313 CB LYS A 23 -2.216 -8.009 5.411 1.00 0.00 C ATOM 314 CG LYS A 23 -1.764 -9.097 6.354 1.00 0.00 C ATOM 315 CD LYS A 23 -1.578 -8.525 7.741 1.00 0.00 C ATOM 316 CE LYS A 23 -2.911 -8.234 8.413 1.00 0.00 C ATOM 317 NZ LYS A 23 -3.752 -9.452 8.543 1.00 0.00 N ATOM 0 H LYS A 23 -2.650 -6.381 3.722 1.00 0.00 H new ATOM 0 HA LYS A 23 -1.299 -8.871 3.664 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -1.555 -7.150 5.526 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -3.214 -7.685 5.705 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -2.500 -9.900 6.377 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -0.829 -9.532 6.001 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -1.009 -9.227 8.351 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -0.993 -7.607 7.681 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -2.733 -7.810 9.401 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -3.450 -7.482 7.837 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -4.481 -9.295 9.268 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -4.208 -9.658 7.631 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -3.156 -10.257 8.821 1.00 0.00 H new ATOM 331 N ARG A 24 -4.578 -8.925 3.576 1.00 0.00 N ATOM 332 CA ARG A 24 -5.746 -9.763 3.327 1.00 0.00 C ATOM 333 C ARG A 24 -5.599 -10.516 2.013 1.00 0.00 C ATOM 334 O ARG A 24 -5.781 -11.732 1.961 1.00 0.00 O ATOM 335 CB ARG A 24 -7.003 -8.901 3.285 1.00 0.00 C ATOM 336 CG ARG A 24 -8.293 -9.699 3.259 1.00 0.00 C ATOM 337 CD ARG A 24 -9.511 -8.790 3.324 1.00 0.00 C ATOM 338 NE ARG A 24 -9.527 -7.969 4.536 1.00 0.00 N ATOM 339 CZ ARG A 24 -9.720 -8.444 5.771 1.00 0.00 C ATOM 340 NH1 ARG A 24 -10.028 -9.723 5.964 1.00 0.00 N ATOM 341 NH2 ARG A 24 -9.641 -7.630 6.813 1.00 0.00 N ATOM 0 H ARG A 24 -4.790 -7.931 3.657 1.00 0.00 H new ATOM 0 HA ARG A 24 -5.828 -10.488 4.137 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -7.011 -8.244 4.155 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -6.964 -8.262 2.403 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -8.333 -10.299 2.350 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -8.310 -10.393 4.099 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -9.525 -8.141 2.448 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -10.416 -9.396 3.286 1.00 0.00 H new ATOM 0 HE ARG A 24 -9.381 -6.965 4.431 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -10.119 -10.352 5.166 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -10.173 -10.075 6.910 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -9.433 -6.641 6.673 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -9.788 -7.992 7.755 1.00 0.00 H new ATOM 355 N ARG A 25 -5.262 -9.778 0.957 1.00 0.00 N ATOM 356 CA ARG A 25 -5.075 -10.368 -0.366 1.00 0.00 C ATOM 357 C ARG A 25 -3.999 -11.446 -0.309 1.00 0.00 C ATOM 358 O ARG A 25 -4.121 -12.501 -0.934 1.00 0.00 O ATOM 359 CB ARG A 25 -4.671 -9.307 -1.392 1.00 0.00 C ATOM 360 CG ARG A 25 -5.669 -8.175 -1.562 1.00 0.00 C ATOM 361 CD ARG A 25 -5.255 -7.262 -2.704 1.00 0.00 C ATOM 362 NE ARG A 25 -6.051 -6.038 -2.768 1.00 0.00 N ATOM 363 CZ ARG A 25 -5.924 -5.124 -3.733 1.00 0.00 C ATOM 364 NH1 ARG A 25 -5.079 -5.322 -4.735 1.00 0.00 N ATOM 365 NH2 ARG A 25 -6.649 -4.015 -3.701 1.00 0.00 N ATOM 0 H ARG A 25 -5.113 -8.770 0.992 1.00 0.00 H new ATOM 0 HA ARG A 25 -6.024 -10.808 -0.673 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -3.710 -8.885 -1.098 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -4.525 -9.792 -2.357 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -6.660 -8.584 -1.757 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -5.737 -7.602 -0.638 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -4.203 -7.000 -2.591 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -5.350 -7.801 -3.647 1.00 0.00 H new ATOM 0 HE ARG A 25 -6.741 -5.873 -2.035 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -4.522 -6.176 -4.771 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -4.986 -4.621 -5.470 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -7.307 -3.857 -2.937 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -6.549 -3.319 -4.440 1.00 0.00 H new ATOM 379 N GLY A 26 -2.954 -11.177 0.464 1.00 0.00 N ATOM 380 CA GLY A 26 -1.879 -12.132 0.619 1.00 0.00 C ATOM 381 C GLY A 26 -0.533 -11.600 0.167 1.00 0.00 C ATOM 382 O GLY A 26 0.308 -12.363 -0.304 1.00 0.00 O ATOM 0 H GLY A 26 -2.834 -10.310 0.987 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -1.812 -12.426 1.666 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -2.116 -13.031 0.050 1.00 0.00 H new ATOM 386 N TYR A 27 -0.316 -10.300 0.323 1.00 0.00 N ATOM 387 CA TYR A 27 0.956 -9.692 -0.061 1.00 0.00 C ATOM 388 C TYR A 27 1.950 -9.765 1.089 1.00 0.00 C ATOM 389 O TYR A 27 1.671 -10.374 2.125 1.00 0.00 O ATOM 390 CB TYR A 27 0.768 -8.226 -0.466 1.00 0.00 C ATOM 391 CG TYR A 27 0.033 -8.026 -1.769 1.00 0.00 C ATOM 392 CD1 TYR A 27 -1.269 -8.471 -1.932 1.00 0.00 C ATOM 393 CD2 TYR A 27 0.644 -7.380 -2.834 1.00 0.00 C ATOM 394 CE1 TYR A 27 -1.942 -8.281 -3.119 1.00 0.00 C ATOM 395 CE2 TYR A 27 -0.025 -7.184 -4.027 1.00 0.00 C ATOM 396 CZ TYR A 27 -1.320 -7.639 -4.162 1.00 0.00 C ATOM 397 OH TYR A 27 -1.996 -7.451 -5.346 1.00 0.00 O ATOM 0 H TYR A 27 -0.998 -9.648 0.710 1.00 0.00 H new ATOM 0 HA TYR A 27 1.341 -10.250 -0.915 1.00 0.00 H new ATOM 0 HB2 TYR A 27 0.225 -7.710 0.326 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.748 -7.754 -0.540 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -1.764 -8.975 -1.115 1.00 0.00 H new ATOM 0 HD2 TYR A 27 1.658 -7.025 -2.729 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -2.956 -8.636 -3.229 1.00 0.00 H new ATOM 0 HE2 TYR A 27 0.462 -6.678 -4.847 1.00 0.00 H new ATOM 0 HH TYR A 27 -2.341 -6.535 -5.384 1.00 0.00 H new ATOM 407 N LYS A 28 3.095 -9.116 0.916 1.00 0.00 N ATOM 408 CA LYS A 28 4.110 -9.079 1.957 1.00 0.00 C ATOM 409 C LYS A 28 3.605 -8.220 3.105 1.00 0.00 C ATOM 410 O LYS A 28 3.730 -8.577 4.276 1.00 0.00 O ATOM 411 CB LYS A 28 5.428 -8.526 1.413 1.00 0.00 C ATOM 412 CG LYS A 28 6.131 -9.465 0.446 1.00 0.00 C ATOM 413 CD LYS A 28 6.619 -10.720 1.151 1.00 0.00 C ATOM 414 CE LYS A 28 7.316 -11.669 0.190 1.00 0.00 C ATOM 415 NZ LYS A 28 7.873 -12.857 0.888 1.00 0.00 N ATOM 0 H LYS A 28 3.342 -8.610 0.066 1.00 0.00 H new ATOM 0 HA LYS A 28 4.299 -10.092 2.312 1.00 0.00 H new ATOM 0 HB2 LYS A 28 5.234 -7.579 0.910 1.00 0.00 H new ATOM 0 HB3 LYS A 28 6.095 -8.313 2.248 1.00 0.00 H new ATOM 0 HG2 LYS A 28 5.449 -9.739 -0.359 1.00 0.00 H new ATOM 0 HG3 LYS A 28 6.976 -8.952 -0.013 1.00 0.00 H new ATOM 0 HD2 LYS A 28 7.305 -10.444 1.952 1.00 0.00 H new ATOM 0 HD3 LYS A 28 5.774 -11.228 1.616 1.00 0.00 H new ATOM 0 HE2 LYS A 28 6.610 -11.995 -0.574 1.00 0.00 H new ATOM 0 HE3 LYS A 28 8.119 -11.140 -0.323 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 8.340 -13.478 0.197 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 8.566 -12.548 1.599 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 7.104 -13.377 1.357 1.00 0.00 H new ATOM 429 N GLY A 29 3.006 -7.095 2.744 1.00 0.00 N ATOM 430 CA GLY A 29 2.457 -6.197 3.728 1.00 0.00 C ATOM 431 C GLY A 29 1.892 -4.947 3.094 1.00 0.00 C ATOM 432 O GLY A 29 1.420 -4.976 1.959 1.00 0.00 O ATOM 0 H GLY A 29 2.892 -6.790 1.777 1.00 0.00 H new ATOM 0 HA2 GLY A 29 1.673 -6.707 4.288 1.00 0.00 H new ATOM 0 HA3 GLY A 29 3.233 -5.923 4.443 1.00 0.00 H new ATOM 436 N GLY A 30 1.967 -3.850 3.821 1.00 0.00 N ATOM 437 CA GLY A 30 1.478 -2.578 3.335 1.00 0.00 C ATOM 438 C GLY A 30 2.063 -1.457 4.154 1.00 0.00 C ATOM 439 O GLY A 30 2.261 -1.619 5.358 1.00 0.00 O ATOM 0 H GLY A 30 2.366 -3.816 4.759 1.00 0.00 H new ATOM 0 HA2 GLY A 30 1.746 -2.452 2.286 1.00 0.00 H new ATOM 0 HA3 GLY A 30 0.390 -2.551 3.391 1.00 0.00 H new ATOM 443 N HIS A 31 2.382 -0.340 3.523 1.00 0.00 N ATOM 444 CA HIS A 31 2.995 0.767 4.252 1.00 0.00 C ATOM 445 C HIS A 31 2.531 2.134 3.773 1.00 0.00 C ATOM 446 O HIS A 31 3.199 3.134 4.027 1.00 0.00 O ATOM 447 CB HIS A 31 4.523 0.683 4.170 1.00 0.00 C ATOM 448 CG HIS A 31 5.088 0.539 2.781 1.00 0.00 C ATOM 449 ND1 HIS A 31 6.427 0.608 2.533 1.00 0.00 N ATOM 450 CD2 HIS A 31 4.504 0.275 1.582 1.00 0.00 C ATOM 451 CE1 HIS A 31 6.658 0.390 1.253 1.00 0.00 C ATOM 452 NE2 HIS A 31 5.506 0.183 0.648 1.00 0.00 N ATOM 0 H HIS A 31 2.232 -0.172 2.528 1.00 0.00 H new ATOM 0 HA HIS A 31 2.670 0.664 5.287 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.944 1.580 4.624 1.00 0.00 H new ATOM 0 HB3 HIS A 31 4.856 -0.164 4.769 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.446 0.159 1.398 1.00 0.00 H new ATOM 0 HE1 HIS A 31 7.629 0.382 0.780 1.00 0.00 H new ATOM 0 HE2 HIS A 31 5.380 -0.012 -0.345 1.00 0.00 H new ATOM 461 N CYS A 32 1.392 2.175 3.101 1.00 0.00 N ATOM 462 CA CYS A 32 0.840 3.441 2.614 1.00 0.00 C ATOM 463 C CYS A 32 1.821 4.090 1.631 1.00 0.00 C ATOM 464 O CYS A 32 2.143 3.498 0.599 1.00 0.00 O ATOM 465 CB CYS A 32 0.507 4.352 3.826 1.00 0.00 C ATOM 466 SG CYS A 32 0.063 6.091 3.453 1.00 0.00 S ATOM 0 H CYS A 32 0.830 1.354 2.878 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.088 3.272 2.068 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.320 3.900 4.374 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.368 4.357 4.495 1.00 0.00 H new ATOM 542 N VAL A 38 2.968 9.599 -3.014 1.00 0.00 N ATOM 543 CA VAL A 38 1.726 9.807 -2.277 1.00 0.00 C ATOM 544 C VAL A 38 0.784 8.610 -2.396 1.00 0.00 C ATOM 545 O VAL A 38 -0.108 8.421 -1.562 1.00 0.00 O ATOM 546 CB VAL A 38 0.994 11.082 -2.749 1.00 0.00 C ATOM 547 CG1 VAL A 38 1.842 12.312 -2.482 1.00 0.00 C ATOM 548 CG2 VAL A 38 0.629 10.993 -4.225 1.00 0.00 C ATOM 0 HA VAL A 38 2.008 9.925 -1.231 1.00 0.00 H new ATOM 0 HB VAL A 38 0.068 11.168 -2.180 1.00 0.00 H new ATOM 0 HG11 VAL A 38 1.310 13.201 -2.821 1.00 0.00 H new ATOM 0 HG12 VAL A 38 2.039 12.393 -1.413 1.00 0.00 H new ATOM 0 HG13 VAL A 38 2.786 12.227 -3.020 1.00 0.00 H new ATOM 0 HG21 VAL A 38 0.115 11.905 -4.528 1.00 0.00 H new ATOM 0 HG22 VAL A 38 1.536 10.874 -4.818 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -0.026 10.137 -4.387 1.00 0.00 H new ATOM 558 N ASN A 39 0.981 7.816 -3.438 1.00 0.00 N ATOM 559 CA ASN A 39 0.150 6.643 -3.687 1.00 0.00 C ATOM 560 C ASN A 39 0.329 5.599 -2.593 1.00 0.00 C ATOM 561 O ASN A 39 1.359 5.559 -1.921 1.00 0.00 O ATOM 562 CB ASN A 39 0.489 6.021 -5.047 1.00 0.00 C ATOM 563 CG ASN A 39 0.379 7.014 -6.187 1.00 0.00 C ATOM 564 OD1 ASN A 39 -0.703 7.518 -6.488 1.00 0.00 O ATOM 565 ND2 ASN A 39 1.498 7.308 -6.824 1.00 0.00 N ATOM 0 H ASN A 39 1.715 7.963 -4.131 1.00 0.00 H new ATOM 0 HA ASN A 39 -0.889 6.972 -3.690 1.00 0.00 H new ATOM 0 HB2 ASN A 39 1.502 5.620 -5.016 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -0.181 5.182 -5.235 1.00 0.00 H new ATOM 0 HD21 ASN A 39 1.485 7.975 -7.596 1.00 0.00 H new ATOM 0 HD22 ASN A 39 2.375 6.869 -6.544 1.00 0.00 H new ATOM 572 N CYS A 40 -0.672 4.748 -2.431 1.00 0.00 N ATOM 573 CA CYS A 40 -0.618 3.686 -1.444 1.00 0.00 C ATOM 574 C CYS A 40 -0.101 2.427 -2.120 1.00 0.00 C ATOM 575 O CYS A 40 -0.613 2.028 -3.173 1.00 0.00 O ATOM 576 CB CYS A 40 -1.996 3.436 -0.834 1.00 0.00 C ATOM 577 SG CYS A 40 -1.939 3.016 0.937 1.00 0.00 S ATOM 0 H CYS A 40 -1.535 4.774 -2.974 1.00 0.00 H new ATOM 0 HA CYS A 40 0.051 3.976 -0.634 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -2.611 4.325 -0.969 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -2.483 2.626 -1.376 1.00 0.00 H new ATOM 582 N TRP A 41 0.937 1.832 -1.557 1.00 0.00 N ATOM 583 CA TRP A 41 1.539 0.655 -2.160 1.00 0.00 C ATOM 584 C TRP A 41 1.516 -0.566 -1.255 1.00 0.00 C ATOM 585 O TRP A 41 1.908 -0.502 -0.084 1.00 0.00 O ATOM 586 CB TRP A 41 2.993 0.949 -2.532 1.00 0.00 C ATOM 587 CG TRP A 41 3.162 2.141 -3.420 1.00 0.00 C ATOM 588 CD1 TRP A 41 3.176 3.452 -3.046 1.00 0.00 C ATOM 589 CD2 TRP A 41 3.332 2.127 -4.835 1.00 0.00 C ATOM 590 NE1 TRP A 41 3.344 4.252 -4.147 1.00 0.00 N ATOM 591 CE2 TRP A 41 3.445 3.461 -5.259 1.00 0.00 C ATOM 592 CE3 TRP A 41 3.400 1.110 -5.783 1.00 0.00 C ATOM 593 CZ2 TRP A 41 3.624 3.804 -6.595 1.00 0.00 C ATOM 594 CZ3 TRP A 41 3.579 1.449 -7.107 1.00 0.00 C ATOM 595 CH2 TRP A 41 3.690 2.786 -7.505 1.00 0.00 C ATOM 0 H TRP A 41 1.377 2.141 -0.691 1.00 0.00 H new ATOM 0 HA TRP A 41 0.940 0.426 -3.041 1.00 0.00 H new ATOM 0 HB2 TRP A 41 3.567 1.104 -1.619 1.00 0.00 H new ATOM 0 HB3 TRP A 41 3.415 0.075 -3.029 1.00 0.00 H new ATOM 0 HD1 TRP A 41 3.070 3.808 -2.032 1.00 0.00 H new ATOM 0 HE1 TRP A 41 3.387 5.271 -4.138 1.00 0.00 H new ATOM 0 HE3 TRP A 41 3.314 0.075 -5.487 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 3.708 4.836 -6.902 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 3.635 0.668 -7.851 1.00 0.00 H new ATOM 0 HH2 TRP A 41 3.830 3.018 -8.550 1.00 0.00 H new ATOM 606 N CYS A 42 1.129 -1.695 -1.833 1.00 0.00 N ATOM 607 CA CYS A 42 1.143 -2.958 -1.120 1.00 0.00 C ATOM 608 C CYS A 42 2.566 -3.485 -1.188 1.00 0.00 C ATOM 609 O CYS A 42 3.150 -3.533 -2.274 1.00 0.00 O ATOM 610 CB CYS A 42 0.186 -3.978 -1.749 1.00 0.00 C ATOM 611 SG CYS A 42 -1.582 -3.683 -1.421 1.00 0.00 S ATOM 0 H CYS A 42 0.801 -1.758 -2.797 1.00 0.00 H new ATOM 0 HA CYS A 42 0.814 -2.805 -0.092 1.00 0.00 H new ATOM 0 HB2 CYS A 42 0.344 -3.984 -2.828 1.00 0.00 H new ATOM 0 HB3 CYS A 42 0.447 -4.971 -1.383 1.00 0.00 H new ATOM 616 N GLU A 43 3.137 -3.849 -0.052 1.00 0.00 N ATOM 617 CA GLU A 43 4.505 -4.337 -0.033 1.00 0.00 C ATOM 618 C GLU A 43 4.652 -5.602 -0.864 1.00 0.00 C ATOM 619 O GLU A 43 3.882 -6.560 -0.722 1.00 0.00 O ATOM 620 CB GLU A 43 4.991 -4.567 1.392 1.00 0.00 C ATOM 621 CG GLU A 43 5.134 -3.280 2.185 1.00 0.00 C ATOM 622 CD GLU A 43 5.820 -3.489 3.512 1.00 0.00 C ATOM 623 OE1 GLU A 43 5.338 -4.315 4.308 1.00 0.00 O ATOM 624 OE2 GLU A 43 6.844 -2.824 3.768 1.00 0.00 O ATOM 0 H GLU A 43 2.680 -3.817 0.860 1.00 0.00 H new ATOM 0 HA GLU A 43 5.132 -3.566 -0.481 1.00 0.00 H new ATOM 0 HB2 GLU A 43 4.293 -5.228 1.906 1.00 0.00 H new ATOM 0 HB3 GLU A 43 5.953 -5.079 1.364 1.00 0.00 H new ATOM 0 HG2 GLU A 43 5.700 -2.557 1.598 1.00 0.00 H new ATOM 0 HG3 GLU A 43 4.147 -2.850 2.354 1.00 0.00 H new ATOM 631 N THR A 44 5.647 -5.580 -1.730 1.00 0.00 N ATOM 632 CA THR A 44 5.956 -6.676 -2.614 1.00 0.00 C ATOM 633 C THR A 44 7.403 -6.535 -3.063 1.00 0.00 C ATOM 634 O THR A 44 7.712 -5.536 -3.751 1.00 0.00 O ATOM 635 CB THR A 44 5.035 -6.693 -3.853 1.00 0.00 C ATOM 636 OG1 THR A 44 3.673 -6.896 -3.456 1.00 0.00 O ATOM 637 CG2 THR A 44 5.457 -7.787 -4.819 1.00 0.00 C ATOM 638 OXT THR A 44 8.231 -7.389 -2.689 1.00 0.00 O ATOM 0 H THR A 44 6.273 -4.782 -1.837 1.00 0.00 H new ATOM 0 HA THR A 44 5.800 -7.611 -2.076 1.00 0.00 H new ATOM 0 HB THR A 44 5.121 -5.730 -4.355 1.00 0.00 H new ATOM 0 HG1 THR A 44 3.621 -6.948 -2.479 1.00 0.00 H new ATOM 0 HG21 THR A 44 4.796 -7.782 -5.685 1.00 0.00 H new ATOM 0 HG22 THR A 44 6.482 -7.610 -5.144 1.00 0.00 H new ATOM 0 HG23 THR A 44 5.396 -8.755 -4.321 1.00 0.00 H new