USER MOD reduce.3.24.130724 H: found=0, std=0, add=378, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 378 hydrogens (11 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 NoAdj-H: A 2 IIL H2 : A 2 IIL N : A 1 GLY C :(H bumps) USER MOD NoAdj-H: A 2 IIL H : A 2 IIL N : A 1 GLY C :(H bumps) USER MOD Set 1.1: A 12 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 1 GLY N :NH3+ -128:sc= -0.109 (180deg=-0.127) USER MOD Single : A 5 GLN : amide:sc= -0.282 K(o=-0.28,f=-3.2!) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot -28:sc= 0.0452 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -0.0263 K(o=-0.026,f=-0.62) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN :FLIP amide:sc= -1.4 F(o=-4.2!,f=-1.4) USER MOD Single : B 1 PHE N :NH3+ -143:sc= 0.0372 (180deg=0) USER MOD Single : B 3 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 HIS : no HE2:sc= -0.693 K(o=-0.69,f=-2.4) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 40:sc= -0.871 USER MOD Single : B 27 THR OG1 : rot 180:sc= -0.255 USER MOD Single : B 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 30 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -6.980 1.799 -0.477 1.00 0.00 N ATOM 2 CA GLY A 1 -6.047 2.984 -0.232 1.00 0.00 C ATOM 3 C GLY A 1 -4.668 2.963 -0.800 1.00 0.00 C ATOM 4 O GLY A 1 -3.708 3.300 -0.136 1.00 0.00 O ATOM 0 H1 GLY A 1 -7.885 2.142 -0.858 1.00 0.00 H new ATOM 0 H2 GLY A 1 -6.542 1.148 -1.159 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.149 1.299 0.419 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.544 3.876 -0.614 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -5.954 3.109 0.847 1.00 0.00 H new HETATM 10 N IIL A 2 -4.533 2.570 -2.037 1.00 0.00 N HETATM 11 CA IIL A 2 -3.180 2.527 -2.661 1.00 0.00 C HETATM 12 C IIL A 2 -3.191 3.335 -3.961 1.00 0.00 C HETATM 13 O IIL A 2 -2.241 4.016 -4.289 1.00 0.00 O HETATM 14 CB IIL A 2 -2.808 1.077 -2.971 1.00 0.00 C HETATM 15 CG2 IIL A 2 -1.429 1.037 -3.632 1.00 0.00 C HETATM 16 CG1 IIL A 2 -3.849 0.479 -3.920 1.00 0.00 C HETATM 17 CD1 IIL A 2 -3.582 -1.016 -4.098 1.00 0.00 C HETATM 0 HG23 IIL A 2 -1.452 1.613 -4.557 1.00 0.00 H new HETATM 0 HG22 IIL A 2 -0.689 1.466 -2.956 1.00 0.00 H new HETATM 0 HG21 IIL A 2 -1.162 0.004 -3.854 1.00 0.00 H new HETATM 0 HG13 IIL A 2 -4.851 0.635 -3.521 1.00 0.00 H new HETATM 0 HG12 IIL A 2 -3.808 0.983 -4.885 1.00 0.00 H new HETATM 0 HD13 IIL A 2 -2.586 -1.160 -4.516 1.00 0.00 H new HETATM 0 HD12 IIL A 2 -3.645 -1.515 -3.131 1.00 0.00 H new HETATM 0 HD11 IIL A 2 -4.324 -1.440 -4.774 1.00 0.00 H new HETATM 0 HB IIL A 2 -2.784 0.499 -2.047 1.00 0.00 H new HETATM 0 HA IIL A 2 -2.450 2.953 -1.973 1.00 0.00 H new ATOM 29 N VAL A 3 -4.259 3.258 -4.707 1.00 0.00 N ATOM 30 CA VAL A 3 -4.330 4.016 -5.987 1.00 0.00 C ATOM 31 C VAL A 3 -4.387 5.517 -5.694 1.00 0.00 C ATOM 32 O VAL A 3 -3.660 6.300 -6.271 1.00 0.00 O ATOM 33 CB VAL A 3 -5.587 3.602 -6.752 1.00 0.00 C ATOM 34 CG1 VAL A 3 -5.492 4.099 -8.195 1.00 0.00 C ATOM 35 CG2 VAL A 3 -5.705 2.076 -6.748 1.00 0.00 C ATOM 0 H VAL A 3 -5.085 2.703 -4.485 1.00 0.00 H new ATOM 0 HA VAL A 3 -3.446 3.797 -6.586 1.00 0.00 H new ATOM 0 HB VAL A 3 -6.464 4.038 -6.273 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -6.388 3.804 -8.741 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -5.405 5.185 -8.201 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -4.615 3.662 -8.673 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -6.601 1.779 -7.293 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -4.828 1.642 -7.228 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -5.771 1.719 -5.720 1.00 0.00 H new ATOM 45 N GLU A 4 -5.251 5.923 -4.804 1.00 0.00 N ATOM 46 CA GLU A 4 -5.364 7.373 -4.476 1.00 0.00 C ATOM 47 C GLU A 4 -4.064 7.866 -3.836 1.00 0.00 C ATOM 48 O GLU A 4 -3.864 9.051 -3.658 1.00 0.00 O ATOM 49 CB GLU A 4 -6.524 7.582 -3.501 1.00 0.00 C ATOM 50 CG GLU A 4 -7.763 6.847 -4.014 1.00 0.00 C ATOM 51 CD GLU A 4 -8.819 7.866 -4.444 1.00 0.00 C ATOM 52 OE1 GLU A 4 -8.507 8.695 -5.284 1.00 0.00 O ATOM 53 OE2 GLU A 4 -9.921 7.802 -3.926 1.00 0.00 O ATOM 0 H GLU A 4 -5.885 5.312 -4.289 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.547 7.936 -5.391 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.253 7.212 -2.512 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.737 8.646 -3.396 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -7.497 6.206 -4.855 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.164 6.199 -3.234 1.00 0.00 H new ATOM 60 N GLN A 5 -3.178 6.973 -3.488 1.00 0.00 N ATOM 61 CA GLN A 5 -1.898 7.409 -2.860 1.00 0.00 C ATOM 62 C GLN A 5 -0.759 7.291 -3.875 1.00 0.00 C ATOM 63 O GLN A 5 0.082 8.163 -3.979 1.00 0.00 O ATOM 64 CB GLN A 5 -1.593 6.532 -1.641 1.00 0.00 C ATOM 65 CG GLN A 5 -2.388 7.040 -0.436 1.00 0.00 C ATOM 66 CD GLN A 5 -1.543 8.054 0.339 1.00 0.00 C ATOM 67 OE1 GLN A 5 -0.352 8.159 0.127 1.00 0.00 O ATOM 68 NE2 GLN A 5 -2.114 8.809 1.237 1.00 0.00 N ATOM 0 H GLN A 5 -3.284 5.966 -3.610 1.00 0.00 H new ATOM 0 HA GLN A 5 -1.992 8.447 -2.541 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -1.854 5.495 -1.851 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -0.526 6.554 -1.422 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -3.317 7.503 -0.768 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -2.661 6.207 0.211 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -3.114 8.721 1.416 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -1.560 9.487 1.760 1.00 0.00 H new ATOM 77 N CYS A 6 -0.723 6.226 -4.630 1.00 0.00 N ATOM 78 CA CYS A 6 0.364 6.069 -5.637 1.00 0.00 C ATOM 79 C CYS A 6 -0.042 6.785 -6.924 1.00 0.00 C ATOM 80 O CYS A 6 0.784 7.105 -7.760 1.00 0.00 O ATOM 81 CB CYS A 6 0.587 4.583 -5.918 1.00 0.00 C ATOM 82 SG CYS A 6 0.752 3.695 -4.349 1.00 0.00 S ATOM 0 H CYS A 6 -1.397 5.461 -4.593 1.00 0.00 H new ATOM 0 HA CYS A 6 1.289 6.502 -5.256 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -0.248 4.180 -6.491 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.484 4.446 -6.523 1.00 0.00 H new ATOM 87 N CYS A 7 -1.312 7.048 -7.085 1.00 0.00 N ATOM 88 CA CYS A 7 -1.778 7.755 -8.308 1.00 0.00 C ATOM 89 C CYS A 7 -1.845 9.256 -8.011 1.00 0.00 C ATOM 90 O CYS A 7 -1.888 10.078 -8.905 1.00 0.00 O ATOM 91 CB CYS A 7 -3.163 7.231 -8.709 1.00 0.00 C ATOM 92 SG CYS A 7 -3.660 7.915 -10.313 1.00 0.00 S ATOM 0 H CYS A 7 -2.046 6.802 -6.420 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.087 7.577 -9.132 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.146 6.142 -8.761 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.895 7.502 -7.949 1.00 0.00 H new ATOM 97 N THR A 8 -1.832 9.614 -6.756 1.00 0.00 N ATOM 98 CA THR A 8 -1.870 11.055 -6.384 1.00 0.00 C ATOM 99 C THR A 8 -0.430 11.555 -6.256 1.00 0.00 C ATOM 100 O THR A 8 -0.153 12.734 -6.353 1.00 0.00 O ATOM 101 CB THR A 8 -2.593 11.217 -5.044 1.00 0.00 C ATOM 102 OG1 THR A 8 -2.834 12.597 -4.805 1.00 0.00 O ATOM 103 CG2 THR A 8 -1.726 10.646 -3.921 1.00 0.00 C ATOM 0 H THR A 8 -1.796 8.966 -5.969 1.00 0.00 H new ATOM 0 HA THR A 8 -2.400 11.629 -7.144 1.00 0.00 H new ATOM 0 HB THR A 8 -3.541 10.680 -5.074 1.00 0.00 H new ATOM 0 HG1 THR A 8 -3.298 12.704 -3.949 1.00 0.00 H new ATOM 0 HG21 THR A 8 -2.242 10.762 -2.968 1.00 0.00 H new ATOM 0 HG22 THR A 8 -1.541 9.588 -4.107 1.00 0.00 H new ATOM 0 HG23 THR A 8 -0.777 11.180 -3.887 1.00 0.00 H new ATOM 111 N SER A 9 0.488 10.650 -6.049 1.00 0.00 N ATOM 112 CA SER A 9 1.920 11.032 -5.920 1.00 0.00 C ATOM 113 C SER A 9 2.779 9.812 -6.263 1.00 0.00 C ATOM 114 O SER A 9 2.278 8.808 -6.728 1.00 0.00 O ATOM 115 CB SER A 9 2.206 11.477 -4.486 1.00 0.00 C ATOM 116 OG SER A 9 1.238 12.439 -4.091 1.00 0.00 O ATOM 0 H SER A 9 0.302 9.651 -5.963 1.00 0.00 H new ATOM 0 HA SER A 9 2.151 11.855 -6.597 1.00 0.00 H new ATOM 0 HB2 SER A 9 2.178 10.619 -3.814 1.00 0.00 H new ATOM 0 HB3 SER A 9 3.207 11.902 -4.418 1.00 0.00 H new ATOM 0 HG SER A 9 0.913 12.920 -4.881 1.00 0.00 H new ATOM 122 N ILE A 10 4.063 9.878 -6.038 1.00 0.00 N ATOM 123 CA ILE A 10 4.923 8.704 -6.360 1.00 0.00 C ATOM 124 C ILE A 10 4.803 7.668 -5.239 1.00 0.00 C ATOM 125 O ILE A 10 4.575 8.000 -4.093 1.00 0.00 O ATOM 126 CB ILE A 10 6.380 9.151 -6.512 1.00 0.00 C ATOM 127 CG1 ILE A 10 6.526 9.910 -7.842 1.00 0.00 C ATOM 128 CG2 ILE A 10 7.292 7.918 -6.501 1.00 0.00 C ATOM 129 CD1 ILE A 10 7.972 9.852 -8.342 1.00 0.00 C ATOM 0 H ILE A 10 4.550 10.685 -5.649 1.00 0.00 H new ATOM 0 HA ILE A 10 4.596 8.258 -7.299 1.00 0.00 H new ATOM 0 HB ILE A 10 6.664 9.806 -5.688 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.860 9.477 -8.589 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.223 10.949 -7.709 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.330 8.232 -6.609 1.00 0.00 H new ATOM 0 HG22 ILE A 10 7.171 7.384 -5.558 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.024 7.260 -7.328 1.00 0.00 H new ATOM 0 HD11 ILE A 10 8.053 10.395 -9.284 1.00 0.00 H new ATOM 0 HD12 ILE A 10 8.631 10.307 -7.603 1.00 0.00 H new ATOM 0 HD13 ILE A 10 8.262 8.813 -8.496 1.00 0.00 H new ATOM 141 N CYS A 11 4.937 6.412 -5.567 1.00 0.00 N ATOM 142 CA CYS A 11 4.810 5.350 -4.529 1.00 0.00 C ATOM 143 C CYS A 11 6.075 4.494 -4.495 1.00 0.00 C ATOM 144 O CYS A 11 7.067 4.797 -5.128 1.00 0.00 O ATOM 145 CB CYS A 11 3.619 4.458 -4.878 1.00 0.00 C ATOM 146 SG CYS A 11 2.423 4.468 -3.520 1.00 0.00 S ATOM 0 H CYS A 11 5.129 6.075 -6.510 1.00 0.00 H new ATOM 0 HA CYS A 11 4.665 5.816 -3.554 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.145 4.811 -5.794 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.959 3.440 -5.067 1.00 0.00 H new ATOM 151 N SER A 12 6.035 3.413 -3.765 1.00 0.00 N ATOM 152 CA SER A 12 7.216 2.512 -3.685 1.00 0.00 C ATOM 153 C SER A 12 6.752 1.072 -3.902 1.00 0.00 C ATOM 154 O SER A 12 5.701 0.673 -3.439 1.00 0.00 O ATOM 155 CB SER A 12 7.872 2.639 -2.310 1.00 0.00 C ATOM 156 OG SER A 12 6.937 3.197 -1.394 1.00 0.00 O ATOM 0 H SER A 12 5.228 3.115 -3.217 1.00 0.00 H new ATOM 0 HA SER A 12 7.942 2.787 -4.450 1.00 0.00 H new ATOM 0 HB2 SER A 12 8.202 1.661 -1.960 1.00 0.00 H new ATOM 0 HB3 SER A 12 8.758 3.271 -2.374 1.00 0.00 H new ATOM 0 HG SER A 12 7.353 3.278 -0.511 1.00 0.00 H new ATOM 162 N LEU A 13 7.515 0.292 -4.611 1.00 0.00 N ATOM 163 CA LEU A 13 7.105 -1.117 -4.866 1.00 0.00 C ATOM 164 C LEU A 13 7.150 -1.918 -3.561 1.00 0.00 C ATOM 165 O LEU A 13 6.553 -2.972 -3.452 1.00 0.00 O ATOM 166 CB LEU A 13 8.057 -1.742 -5.887 1.00 0.00 C ATOM 167 CG LEU A 13 9.479 -1.746 -5.325 1.00 0.00 C ATOM 168 CD1 LEU A 13 10.045 -3.165 -5.389 1.00 0.00 C ATOM 169 CD2 LEU A 13 10.357 -0.809 -6.159 1.00 0.00 C ATOM 0 H LEU A 13 8.405 0.568 -5.026 1.00 0.00 H new ATOM 0 HA LEU A 13 6.087 -1.133 -5.256 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.743 -2.760 -6.117 1.00 0.00 H new ATOM 0 HB3 LEU A 13 8.025 -1.180 -6.821 1.00 0.00 H new ATOM 0 HG LEU A 13 9.464 -1.406 -4.290 1.00 0.00 H new ATOM 0 HD11 LEU A 13 11.059 -3.171 -4.989 1.00 0.00 H new ATOM 0 HD12 LEU A 13 9.418 -3.834 -4.799 1.00 0.00 H new ATOM 0 HD13 LEU A 13 10.062 -3.504 -6.425 1.00 0.00 H new ATOM 0 HD21 LEU A 13 11.371 -0.810 -5.760 1.00 0.00 H new ATOM 0 HD22 LEU A 13 10.373 -1.151 -7.194 1.00 0.00 H new ATOM 0 HD23 LEU A 13 9.952 0.202 -6.117 1.00 0.00 H new ATOM 181 N TYR A 14 7.838 -1.428 -2.565 1.00 0.00 N ATOM 182 CA TYR A 14 7.899 -2.169 -1.276 1.00 0.00 C ATOM 183 C TYR A 14 6.500 -2.212 -0.683 1.00 0.00 C ATOM 184 O TYR A 14 6.042 -3.228 -0.199 1.00 0.00 O ATOM 185 CB TYR A 14 8.851 -1.458 -0.310 1.00 0.00 C ATOM 186 CG TYR A 14 10.227 -2.083 -0.410 1.00 0.00 C ATOM 187 CD1 TYR A 14 10.904 -2.101 -1.638 1.00 0.00 C ATOM 188 CD2 TYR A 14 10.828 -2.646 0.726 1.00 0.00 C ATOM 189 CE1 TYR A 14 12.176 -2.680 -1.730 1.00 0.00 C ATOM 190 CE2 TYR A 14 12.101 -3.225 0.633 1.00 0.00 C ATOM 191 CZ TYR A 14 12.774 -3.242 -0.594 1.00 0.00 C ATOM 192 OH TYR A 14 14.028 -3.813 -0.686 1.00 0.00 O ATOM 0 H TYR A 14 8.358 -0.551 -2.589 1.00 0.00 H new ATOM 0 HA TYR A 14 8.267 -3.181 -1.444 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.903 -0.396 -0.549 1.00 0.00 H new ATOM 0 HB3 TYR A 14 8.477 -1.537 0.711 1.00 0.00 H new ATOM 0 HD1 TYR A 14 10.444 -1.668 -2.514 1.00 0.00 H new ATOM 0 HD2 TYR A 14 10.309 -2.633 1.673 1.00 0.00 H new ATOM 0 HE1 TYR A 14 12.696 -2.693 -2.676 1.00 0.00 H new ATOM 0 HE2 TYR A 14 12.563 -3.658 1.508 1.00 0.00 H new ATOM 0 HH TYR A 14 14.297 -4.155 0.192 1.00 0.00 H new ATOM 202 N GLN A 15 5.811 -1.113 -0.739 1.00 0.00 N ATOM 203 CA GLN A 15 4.429 -1.076 -0.202 1.00 0.00 C ATOM 204 C GLN A 15 3.499 -1.750 -1.209 1.00 0.00 C ATOM 205 O GLN A 15 2.385 -2.120 -0.898 1.00 0.00 O ATOM 206 CB GLN A 15 3.994 0.376 0.008 1.00 0.00 C ATOM 207 CG GLN A 15 5.056 1.110 0.828 1.00 0.00 C ATOM 208 CD GLN A 15 4.547 2.508 1.187 1.00 0.00 C ATOM 209 OE1 GLN A 15 4.434 2.847 2.348 1.00 0.00 O ATOM 210 NE2 GLN A 15 4.236 3.340 0.231 1.00 0.00 N ATOM 0 H GLN A 15 6.147 -0.235 -1.135 1.00 0.00 H new ATOM 0 HA GLN A 15 4.387 -1.598 0.754 1.00 0.00 H new ATOM 0 HB2 GLN A 15 3.857 0.869 -0.954 1.00 0.00 H new ATOM 0 HB3 GLN A 15 3.034 0.409 0.523 1.00 0.00 H new ATOM 0 HG2 GLN A 15 5.282 0.550 1.735 1.00 0.00 H new ATOM 0 HG3 GLN A 15 5.983 1.184 0.260 1.00 0.00 H new ATOM 0 HE21 GLN A 15 4.331 3.055 -0.744 1.00 0.00 H new ATOM 0 HE22 GLN A 15 3.898 4.275 0.459 1.00 0.00 H new ATOM 219 N LEU A 16 3.960 -1.915 -2.420 1.00 0.00 N ATOM 220 CA LEU A 16 3.128 -2.566 -3.459 1.00 0.00 C ATOM 221 C LEU A 16 3.011 -4.057 -3.144 1.00 0.00 C ATOM 222 O LEU A 16 2.115 -4.735 -3.606 1.00 0.00 O ATOM 223 CB LEU A 16 3.805 -2.377 -4.816 1.00 0.00 C ATOM 224 CG LEU A 16 3.321 -1.073 -5.454 1.00 0.00 C ATOM 225 CD1 LEU A 16 4.040 -0.856 -6.786 1.00 0.00 C ATOM 226 CD2 LEU A 16 1.814 -1.153 -5.702 1.00 0.00 C ATOM 0 H LEU A 16 4.886 -1.622 -2.731 1.00 0.00 H new ATOM 0 HA LEU A 16 2.132 -2.123 -3.480 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.888 -2.354 -4.693 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.576 -3.220 -5.468 1.00 0.00 H new ATOM 0 HG LEU A 16 3.538 -0.242 -4.783 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.694 0.073 -7.239 1.00 0.00 H new ATOM 0 HD12 LEU A 16 5.115 -0.798 -6.614 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.824 -1.688 -7.456 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.470 -0.224 -6.156 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.599 -1.986 -6.372 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.297 -1.307 -4.755 1.00 0.00 H new ATOM 238 N GLU A 17 3.915 -4.570 -2.356 1.00 0.00 N ATOM 239 CA GLU A 17 3.864 -6.016 -2.003 1.00 0.00 C ATOM 240 C GLU A 17 2.698 -6.269 -1.050 1.00 0.00 C ATOM 241 O GLU A 17 2.089 -7.321 -1.057 1.00 0.00 O ATOM 242 CB GLU A 17 5.173 -6.424 -1.319 1.00 0.00 C ATOM 243 CG GLU A 17 6.098 -7.092 -2.339 1.00 0.00 C ATOM 244 CD GLU A 17 5.531 -8.462 -2.723 1.00 0.00 C ATOM 245 OE1 GLU A 17 4.868 -9.060 -1.892 1.00 0.00 O ATOM 246 OE2 GLU A 17 5.771 -8.887 -3.841 1.00 0.00 O ATOM 0 H GLU A 17 4.688 -4.049 -1.941 1.00 0.00 H new ATOM 0 HA GLU A 17 3.728 -6.603 -2.911 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.660 -5.548 -0.890 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.967 -7.109 -0.496 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.193 -6.465 -3.225 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.098 -7.205 -1.920 1.00 0.00 H new ATOM 253 N ASN A 18 2.384 -5.309 -0.230 1.00 0.00 N ATOM 254 CA ASN A 18 1.262 -5.478 0.732 1.00 0.00 C ATOM 255 C ASN A 18 -0.074 -5.356 -0.004 1.00 0.00 C ATOM 256 O ASN A 18 -1.130 -5.446 0.590 1.00 0.00 O ATOM 257 CB ASN A 18 1.356 -4.393 1.804 1.00 0.00 C ATOM 258 CG ASN A 18 2.103 -4.940 3.021 1.00 0.00 C ATOM 259 OD1 ASN A 18 2.956 -5.796 2.890 1.00 0.00 O ATOM 260 ND2 ASN A 18 1.820 -4.480 4.208 1.00 0.00 N ATOM 0 H ASN A 18 2.859 -4.408 -0.184 1.00 0.00 H new ATOM 0 HA ASN A 18 1.324 -6.462 1.196 1.00 0.00 H new ATOM 0 HB2 ASN A 18 1.875 -3.520 1.408 1.00 0.00 H new ATOM 0 HB3 ASN A 18 0.357 -4.066 2.094 1.00 0.00 H new ATOM 0 HD21 ASN A 18 2.314 -4.839 5.025 1.00 0.00 H new ATOM 0 HD22 ASN A 18 1.104 -3.762 4.319 1.00 0.00 H new ATOM 267 N TYR A 19 -0.040 -5.156 -1.292 1.00 0.00 N ATOM 268 CA TYR A 19 -1.309 -5.033 -2.060 1.00 0.00 C ATOM 269 C TYR A 19 -1.435 -6.224 -3.009 1.00 0.00 C ATOM 270 O TYR A 19 -2.094 -6.152 -4.028 1.00 0.00 O ATOM 271 CB TYR A 19 -1.293 -3.735 -2.867 1.00 0.00 C ATOM 272 CG TYR A 19 -1.375 -2.559 -1.925 1.00 0.00 C ATOM 273 CD1 TYR A 19 -2.417 -2.480 -0.993 1.00 0.00 C ATOM 274 CD2 TYR A 19 -0.407 -1.546 -1.982 1.00 0.00 C ATOM 275 CE1 TYR A 19 -2.492 -1.388 -0.116 1.00 0.00 C ATOM 276 CE2 TYR A 19 -0.483 -0.455 -1.107 1.00 0.00 C ATOM 277 CZ TYR A 19 -1.524 -0.376 -0.174 1.00 0.00 C ATOM 278 OH TYR A 19 -1.598 0.699 0.688 1.00 0.00 O ATOM 0 H TYR A 19 0.812 -5.072 -1.846 1.00 0.00 H new ATOM 0 HA TYR A 19 -2.156 -5.019 -1.374 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -0.382 -3.675 -3.463 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -2.131 -3.716 -3.564 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -3.163 -3.260 -0.949 1.00 0.00 H new ATOM 0 HD2 TYR A 19 0.397 -1.607 -2.701 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -3.295 -1.327 0.604 1.00 0.00 H new ATOM 0 HE2 TYR A 19 0.262 0.326 -1.152 1.00 0.00 H new ATOM 0 HH TYR A 19 -0.850 1.308 0.516 1.00 0.00 H new ATOM 288 N CYS A 20 -0.805 -7.318 -2.683 1.00 0.00 N ATOM 289 CA CYS A 20 -0.884 -8.513 -3.567 1.00 0.00 C ATOM 290 C CYS A 20 -2.014 -9.428 -3.093 1.00 0.00 C ATOM 291 O CYS A 20 -3.166 -9.229 -3.425 1.00 0.00 O ATOM 292 CB CYS A 20 0.450 -9.261 -3.522 1.00 0.00 C ATOM 293 SG CYS A 20 1.694 -8.317 -4.434 1.00 0.00 S ATOM 0 H CYS A 20 -0.239 -7.436 -1.843 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.088 -8.201 -4.591 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.768 -9.400 -2.489 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.338 -10.254 -3.958 1.00 0.00 H new ATOM 298 N ASN A 21 -1.701 -10.429 -2.321 1.00 0.00 N ATOM 299 CA ASN A 21 -2.763 -11.352 -1.831 1.00 0.00 C ATOM 300 C ASN A 21 -2.600 -11.567 -0.326 1.00 0.00 C ATOM 301 O ASN A 21 -3.602 -11.797 0.331 1.00 0.00 O ATOM 302 CB ASN A 21 -2.643 -12.695 -2.557 1.00 0.00 C ATOM 303 CG ASN A 21 -3.454 -12.646 -3.854 1.00 0.00 C ATOM 304 OD1 ASN A 21 -3.074 -11.853 -4.818 1.00 0.00 O flip ATOM 305 ND2 ASN A 21 -4.442 -13.339 -3.991 1.00 0.00 N flip ATOM 306 OXT ASN A 21 -1.477 -11.497 0.146 1.00 0.00 O ATOM 0 H ASN A 21 -0.756 -10.649 -2.007 1.00 0.00 H new ATOM 0 HA ASN A 21 -3.743 -10.917 -2.029 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -1.597 -12.910 -2.777 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -3.006 -13.500 -1.918 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.739 -13.959 -3.237 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -4.975 -13.301 -4.860 1.00 0.00 H new TER 313 ASN A 21 ATOM 314 N PHE B 1 12.397 -0.658 -10.790 1.00 0.00 N ATOM 315 CA PHE B 1 12.033 -0.043 -9.483 1.00 0.00 C ATOM 316 C PHE B 1 10.944 1.009 -9.701 1.00 0.00 C ATOM 317 O PHE B 1 10.216 0.968 -10.672 1.00 0.00 O ATOM 318 CB PHE B 1 13.268 0.618 -8.870 1.00 0.00 C ATOM 319 CG PHE B 1 13.509 0.050 -7.487 1.00 0.00 C ATOM 320 CD1 PHE B 1 14.257 -1.128 -7.331 1.00 0.00 C ATOM 321 CD2 PHE B 1 12.980 0.695 -6.360 1.00 0.00 C ATOM 322 CE1 PHE B 1 14.476 -1.655 -6.052 1.00 0.00 C ATOM 323 CE2 PHE B 1 13.200 0.165 -5.081 1.00 0.00 C ATOM 324 CZ PHE B 1 13.948 -1.008 -4.927 1.00 0.00 C ATOM 0 H1 PHE B 1 12.591 -1.671 -10.655 1.00 0.00 H new ATOM 0 H2 PHE B 1 11.609 -0.542 -11.459 1.00 0.00 H new ATOM 0 H3 PHE B 1 13.245 -0.191 -11.169 1.00 0.00 H new ATOM 0 HA PHE B 1 11.662 -0.814 -8.808 1.00 0.00 H new ATOM 0 HB2 PHE B 1 14.138 0.445 -9.503 1.00 0.00 H new ATOM 0 HB3 PHE B 1 13.125 1.697 -8.812 1.00 0.00 H new ATOM 0 HD1 PHE B 1 14.664 -1.628 -8.198 1.00 0.00 H new ATOM 0 HD2 PHE B 1 12.403 1.600 -6.477 1.00 0.00 H new ATOM 0 HE1 PHE B 1 15.052 -2.561 -5.933 1.00 0.00 H new ATOM 0 HE2 PHE B 1 12.792 0.662 -4.214 1.00 0.00 H new ATOM 0 HZ PHE B 1 14.118 -1.414 -3.941 1.00 0.00 H new ATOM 336 N VAL B 2 10.826 1.952 -8.807 1.00 0.00 N ATOM 337 CA VAL B 2 9.782 3.000 -8.969 1.00 0.00 C ATOM 338 C VAL B 2 10.449 4.356 -9.233 1.00 0.00 C ATOM 339 O VAL B 2 10.957 4.602 -10.308 1.00 0.00 O ATOM 340 CB VAL B 2 8.926 3.069 -7.702 1.00 0.00 C ATOM 341 CG1 VAL B 2 7.853 4.146 -7.869 1.00 0.00 C ATOM 342 CG2 VAL B 2 8.255 1.713 -7.469 1.00 0.00 C ATOM 0 H VAL B 2 11.407 2.041 -7.973 1.00 0.00 H new ATOM 0 HA VAL B 2 9.143 2.751 -9.816 1.00 0.00 H new ATOM 0 HB VAL B 2 9.558 3.316 -6.848 1.00 0.00 H new ATOM 0 HG11 VAL B 2 7.243 4.195 -6.967 1.00 0.00 H new ATOM 0 HG12 VAL B 2 8.330 5.112 -8.038 1.00 0.00 H new ATOM 0 HG13 VAL B 2 7.220 3.900 -8.722 1.00 0.00 H new ATOM 0 HG21 VAL B 2 7.645 1.759 -6.567 1.00 0.00 H new ATOM 0 HG22 VAL B 2 7.623 1.468 -8.323 1.00 0.00 H new ATOM 0 HG23 VAL B 2 9.019 0.945 -7.351 1.00 0.00 H new ATOM 352 N ASN B 3 10.451 5.242 -8.271 1.00 0.00 N ATOM 353 CA ASN B 3 11.080 6.573 -8.491 1.00 0.00 C ATOM 354 C ASN B 3 10.292 7.336 -9.558 1.00 0.00 C ATOM 355 O ASN B 3 10.706 8.376 -10.028 1.00 0.00 O ATOM 356 CB ASN B 3 12.525 6.385 -8.955 1.00 0.00 C ATOM 357 CG ASN B 3 13.474 6.597 -7.773 1.00 0.00 C ATOM 358 OD1 ASN B 3 13.680 5.704 -6.975 1.00 0.00 O ATOM 359 ND2 ASN B 3 14.063 7.752 -7.626 1.00 0.00 N ATOM 0 H ASN B 3 10.045 5.100 -7.346 1.00 0.00 H new ATOM 0 HA ASN B 3 11.072 7.139 -7.560 1.00 0.00 H new ATOM 0 HB2 ASN B 3 12.658 5.385 -9.367 1.00 0.00 H new ATOM 0 HB3 ASN B 3 12.757 7.091 -9.752 1.00 0.00 H new ATOM 0 HD21 ASN B 3 14.696 7.905 -6.841 1.00 0.00 H new ATOM 0 HD22 ASN B 3 13.890 8.502 -8.296 1.00 0.00 H new ATOM 366 N GLN B 4 9.153 6.824 -9.940 1.00 0.00 N ATOM 367 CA GLN B 4 8.329 7.506 -10.966 1.00 0.00 C ATOM 368 C GLN B 4 6.909 7.680 -10.431 1.00 0.00 C ATOM 369 O GLN B 4 6.598 7.280 -9.326 1.00 0.00 O ATOM 370 CB GLN B 4 8.296 6.647 -12.228 1.00 0.00 C ATOM 371 CG GLN B 4 9.267 7.216 -13.261 1.00 0.00 C ATOM 372 CD GLN B 4 8.976 6.597 -14.630 1.00 0.00 C ATOM 373 OE1 GLN B 4 8.045 6.994 -15.304 1.00 0.00 O ATOM 374 NE2 GLN B 4 9.737 5.635 -15.071 1.00 0.00 N ATOM 0 H GLN B 4 8.759 5.955 -9.579 1.00 0.00 H new ATOM 0 HA GLN B 4 8.754 8.483 -11.198 1.00 0.00 H new ATOM 0 HB2 GLN B 4 8.567 5.619 -11.987 1.00 0.00 H new ATOM 0 HB3 GLN B 4 7.286 6.623 -12.638 1.00 0.00 H new ATOM 0 HG2 GLN B 4 9.167 8.300 -13.312 1.00 0.00 H new ATOM 0 HG3 GLN B 4 10.295 7.004 -12.965 1.00 0.00 H new ATOM 0 HE21 GLN B 4 10.518 5.302 -14.505 1.00 0.00 H new ATOM 0 HE22 GLN B 4 9.552 5.215 -15.982 1.00 0.00 H new ATOM 383 N HIS B 5 6.044 8.269 -11.204 1.00 0.00 N ATOM 384 CA HIS B 5 4.645 8.465 -10.737 1.00 0.00 C ATOM 385 C HIS B 5 3.813 7.232 -11.101 1.00 0.00 C ATOM 386 O HIS B 5 3.915 6.705 -12.193 1.00 0.00 O ATOM 387 CB HIS B 5 4.063 9.705 -11.414 1.00 0.00 C ATOM 388 CG HIS B 5 2.918 10.237 -10.598 1.00 0.00 C ATOM 389 ND1 HIS B 5 1.622 10.200 -11.067 1.00 0.00 N ATOM 390 CD2 HIS B 5 2.889 10.810 -9.357 1.00 0.00 C ATOM 391 CE1 HIS B 5 0.854 10.744 -10.112 1.00 0.00 C ATOM 392 NE2 HIS B 5 1.584 11.132 -9.047 1.00 0.00 N ATOM 0 H HIS B 5 6.244 8.624 -12.139 1.00 0.00 H new ATOM 0 HA HIS B 5 4.628 8.601 -9.656 1.00 0.00 H new ATOM 0 HB2 HIS B 5 4.833 10.469 -11.519 1.00 0.00 H new ATOM 0 HB3 HIS B 5 3.722 9.456 -12.419 1.00 0.00 H new ATOM 0 HD1 HIS B 5 1.309 9.831 -11.965 1.00 0.00 H new ATOM 0 HD2 HIS B 5 3.747 10.982 -8.724 1.00 0.00 H new ATOM 0 HE1 HIS B 5 -0.217 10.857 -10.187 1.00 0.00 H new ATOM 400 N LEU B 6 2.991 6.764 -10.199 1.00 0.00 N ATOM 401 CA LEU B 6 2.158 5.564 -10.500 1.00 0.00 C ATOM 402 C LEU B 6 0.713 6.004 -10.714 1.00 0.00 C ATOM 403 O LEU B 6 0.376 7.142 -10.486 1.00 0.00 O ATOM 404 CB LEU B 6 2.210 4.593 -9.316 1.00 0.00 C ATOM 405 CG LEU B 6 3.443 3.696 -9.430 1.00 0.00 C ATOM 406 CD1 LEU B 6 3.367 2.883 -10.722 1.00 0.00 C ATOM 407 CD2 LEU B 6 4.701 4.562 -9.445 1.00 0.00 C ATOM 0 H LEU B 6 2.861 7.161 -9.268 1.00 0.00 H new ATOM 0 HA LEU B 6 2.538 5.071 -11.395 1.00 0.00 H new ATOM 0 HB2 LEU B 6 2.240 5.150 -8.379 1.00 0.00 H new ATOM 0 HB3 LEU B 6 1.307 3.983 -9.295 1.00 0.00 H new ATOM 0 HG LEU B 6 3.478 3.017 -8.578 1.00 0.00 H new ATOM 0 HD11 LEU B 6 4.246 2.244 -10.802 1.00 0.00 H new ATOM 0 HD12 LEU B 6 2.469 2.265 -10.711 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.331 3.559 -11.576 1.00 0.00 H new ATOM 0 HD21 LEU B 6 5.581 3.924 -9.526 1.00 0.00 H new ATOM 0 HD22 LEU B 6 4.665 5.241 -10.297 1.00 0.00 H new ATOM 0 HD23 LEU B 6 4.756 5.140 -8.522 1.00 0.00 H new ATOM 419 N CYS B 7 -0.139 5.102 -11.131 1.00 0.00 N ATOM 420 CA CYS B 7 -1.579 5.450 -11.341 1.00 0.00 C ATOM 421 C CYS B 7 -2.307 4.228 -11.932 1.00 0.00 C ATOM 422 O CYS B 7 -2.546 3.256 -11.244 1.00 0.00 O ATOM 423 CB CYS B 7 -1.714 6.661 -12.283 1.00 0.00 C ATOM 424 SG CYS B 7 -1.936 8.187 -11.327 1.00 0.00 S ATOM 0 H CYS B 7 0.102 4.132 -11.337 1.00 0.00 H new ATOM 0 HA CYS B 7 -2.029 5.718 -10.385 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -0.826 6.743 -12.909 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -2.563 6.517 -12.951 1.00 0.00 H new ATOM 429 N GLY B 8 -2.659 4.249 -13.194 1.00 0.00 N ATOM 430 CA GLY B 8 -3.369 3.078 -13.784 1.00 0.00 C ATOM 431 C GLY B 8 -2.353 2.021 -14.209 1.00 0.00 C ATOM 432 O GLY B 8 -1.655 1.454 -13.392 1.00 0.00 O ATOM 0 H GLY B 8 -2.486 5.023 -13.836 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -4.063 2.657 -13.057 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -3.960 3.394 -14.643 1.00 0.00 H new ATOM 436 N SER B 9 -2.261 1.753 -15.485 1.00 0.00 N ATOM 437 CA SER B 9 -1.287 0.734 -15.964 1.00 0.00 C ATOM 438 C SER B 9 0.040 0.928 -15.231 1.00 0.00 C ATOM 439 O SER B 9 0.803 0.000 -15.049 1.00 0.00 O ATOM 440 CB SER B 9 -1.070 0.901 -17.467 1.00 0.00 C ATOM 441 OG SER B 9 -1.739 -0.145 -18.157 1.00 0.00 O ATOM 0 H SER B 9 -2.819 2.197 -16.215 1.00 0.00 H new ATOM 0 HA SER B 9 -1.674 -0.266 -15.766 1.00 0.00 H new ATOM 0 HB2 SER B 9 -1.448 1.869 -17.795 1.00 0.00 H new ATOM 0 HB3 SER B 9 -0.005 0.881 -17.697 1.00 0.00 H new ATOM 0 HG SER B 9 -1.603 -0.040 -19.122 1.00 0.00 H new ATOM 447 N ASP B 10 0.317 2.128 -14.802 1.00 0.00 N ATOM 448 CA ASP B 10 1.587 2.380 -14.073 1.00 0.00 C ATOM 449 C ASP B 10 1.524 1.701 -12.707 1.00 0.00 C ATOM 450 O ASP B 10 2.384 0.918 -12.351 1.00 0.00 O ATOM 451 CB ASP B 10 1.781 3.887 -13.887 1.00 0.00 C ATOM 452 CG ASP B 10 2.285 4.501 -15.194 1.00 0.00 C ATOM 453 OD1 ASP B 10 3.454 4.326 -15.495 1.00 0.00 O ATOM 454 OD2 ASP B 10 1.493 5.137 -15.871 1.00 0.00 O ATOM 0 H ASP B 10 -0.283 2.944 -14.926 1.00 0.00 H new ATOM 0 HA ASP B 10 2.423 1.978 -14.644 1.00 0.00 H new ATOM 0 HB2 ASP B 10 0.840 4.352 -13.593 1.00 0.00 H new ATOM 0 HB3 ASP B 10 2.494 4.076 -13.085 1.00 0.00 H new ATOM 459 N LEU B 11 0.512 1.991 -11.930 1.00 0.00 N ATOM 460 CA LEU B 11 0.412 1.355 -10.590 1.00 0.00 C ATOM 461 C LEU B 11 0.051 -0.118 -10.771 1.00 0.00 C ATOM 462 O LEU B 11 0.373 -0.957 -9.952 1.00 0.00 O ATOM 463 CB LEU B 11 -0.679 2.060 -9.770 1.00 0.00 C ATOM 464 CG LEU B 11 -0.333 2.143 -8.264 1.00 0.00 C ATOM 465 CD1 LEU B 11 -1.469 1.525 -7.450 1.00 0.00 C ATOM 466 CD2 LEU B 11 0.964 1.400 -7.928 1.00 0.00 C ATOM 0 H LEU B 11 -0.242 2.636 -12.166 1.00 0.00 H new ATOM 0 HA LEU B 11 1.363 1.439 -10.064 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -0.828 3.067 -10.161 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.622 1.527 -9.893 1.00 0.00 H new ATOM 0 HG LEU B 11 -0.199 3.196 -8.017 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -1.229 1.582 -6.388 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -2.393 2.070 -7.642 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -1.597 0.481 -7.738 1.00 0.00 H new ATOM 0 HD21 LEU B 11 1.166 1.486 -6.860 1.00 0.00 H new ATOM 0 HD22 LEU B 11 0.860 0.348 -8.194 1.00 0.00 H new ATOM 0 HD23 LEU B 11 1.790 1.837 -8.490 1.00 0.00 H new ATOM 478 N VAL B 12 -0.612 -0.436 -11.847 1.00 0.00 N ATOM 479 CA VAL B 12 -0.994 -1.849 -12.099 1.00 0.00 C ATOM 480 C VAL B 12 0.234 -2.613 -12.605 1.00 0.00 C ATOM 481 O VAL B 12 0.542 -3.690 -12.135 1.00 0.00 O ATOM 482 CB VAL B 12 -2.110 -1.883 -13.149 1.00 0.00 C ATOM 483 CG1 VAL B 12 -2.195 -3.277 -13.780 1.00 0.00 C ATOM 484 CG2 VAL B 12 -3.444 -1.548 -12.479 1.00 0.00 C ATOM 0 H VAL B 12 -0.906 0.226 -12.565 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.353 -2.316 -11.182 1.00 0.00 H new ATOM 0 HB VAL B 12 -1.892 -1.152 -13.927 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -2.991 -3.291 -14.525 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -1.246 -3.518 -14.258 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -2.409 -4.014 -13.006 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -4.241 -1.571 -13.223 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -3.654 -2.281 -11.700 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -3.389 -0.553 -12.037 1.00 0.00 H new ATOM 494 N GLU B 13 0.944 -2.059 -13.552 1.00 0.00 N ATOM 495 CA GLU B 13 2.154 -2.755 -14.071 1.00 0.00 C ATOM 496 C GLU B 13 3.053 -3.124 -12.892 1.00 0.00 C ATOM 497 O GLU B 13 3.719 -4.140 -12.896 1.00 0.00 O ATOM 498 CB GLU B 13 2.915 -1.829 -15.024 1.00 0.00 C ATOM 499 CG GLU B 13 2.459 -2.090 -16.461 1.00 0.00 C ATOM 500 CD GLU B 13 3.682 -2.230 -17.370 1.00 0.00 C ATOM 501 OE1 GLU B 13 4.351 -1.232 -17.588 1.00 0.00 O ATOM 502 OE2 GLU B 13 3.929 -3.332 -17.832 1.00 0.00 O ATOM 0 H GLU B 13 0.739 -1.159 -13.986 1.00 0.00 H new ATOM 0 HA GLU B 13 1.858 -3.655 -14.610 1.00 0.00 H new ATOM 0 HB2 GLU B 13 2.735 -0.788 -14.757 1.00 0.00 H new ATOM 0 HB3 GLU B 13 3.988 -2.000 -14.935 1.00 0.00 H new ATOM 0 HG2 GLU B 13 1.856 -2.997 -16.503 1.00 0.00 H new ATOM 0 HG3 GLU B 13 1.828 -1.272 -16.807 1.00 0.00 H new ATOM 509 N ALA B 14 3.069 -2.306 -11.874 1.00 0.00 N ATOM 510 CA ALA B 14 3.914 -2.610 -10.687 1.00 0.00 C ATOM 511 C ALA B 14 3.337 -3.828 -9.963 1.00 0.00 C ATOM 512 O ALA B 14 3.981 -4.849 -9.835 1.00 0.00 O ATOM 513 CB ALA B 14 3.916 -1.406 -9.742 1.00 0.00 C ATOM 0 H ALA B 14 2.533 -1.440 -11.815 1.00 0.00 H new ATOM 0 HA ALA B 14 4.935 -2.821 -11.004 1.00 0.00 H new ATOM 0 HB1 ALA B 14 4.534 -1.627 -8.872 1.00 0.00 H new ATOM 0 HB2 ALA B 14 4.318 -0.536 -10.262 1.00 0.00 H new ATOM 0 HB3 ALA B 14 2.897 -1.196 -9.418 1.00 0.00 H new ATOM 519 N LEU B 15 2.122 -3.730 -9.494 1.00 0.00 N ATOM 520 CA LEU B 15 1.500 -4.885 -8.784 1.00 0.00 C ATOM 521 C LEU B 15 1.705 -6.156 -9.612 1.00 0.00 C ATOM 522 O LEU B 15 2.017 -7.207 -9.088 1.00 0.00 O ATOM 523 CB LEU B 15 0.000 -4.632 -8.614 1.00 0.00 C ATOM 524 CG LEU B 15 -0.235 -3.666 -7.452 1.00 0.00 C ATOM 525 CD1 LEU B 15 -1.689 -3.190 -7.475 1.00 0.00 C ATOM 526 CD2 LEU B 15 0.044 -4.382 -6.128 1.00 0.00 C ATOM 0 H LEU B 15 1.534 -2.901 -9.572 1.00 0.00 H new ATOM 0 HA LEU B 15 1.964 -5.003 -7.805 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -0.414 -4.217 -9.533 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -0.518 -5.573 -8.427 1.00 0.00 H new ATOM 0 HG LEU B 15 0.432 -2.810 -7.550 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -1.859 -2.501 -6.648 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -1.891 -2.682 -8.418 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -2.354 -4.048 -7.376 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -0.123 -3.694 -5.300 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -0.624 -5.238 -6.029 1.00 0.00 H new ATOM 0 HD23 LEU B 15 1.078 -4.725 -6.111 1.00 0.00 H new ATOM 538 N TYR B 16 1.522 -6.066 -10.900 1.00 0.00 N ATOM 539 CA TYR B 16 1.696 -7.265 -11.768 1.00 0.00 C ATOM 540 C TYR B 16 3.117 -7.816 -11.622 1.00 0.00 C ATOM 541 O TYR B 16 3.314 -8.980 -11.333 1.00 0.00 O ATOM 542 CB TYR B 16 1.451 -6.872 -13.226 1.00 0.00 C ATOM 543 CG TYR B 16 0.287 -7.667 -13.777 1.00 0.00 C ATOM 544 CD1 TYR B 16 0.257 -9.064 -13.631 1.00 0.00 C ATOM 545 CD2 TYR B 16 -0.765 -7.012 -14.432 1.00 0.00 C ATOM 546 CE1 TYR B 16 -0.822 -9.799 -14.141 1.00 0.00 C ATOM 547 CE2 TYR B 16 -1.843 -7.747 -14.941 1.00 0.00 C ATOM 548 CZ TYR B 16 -1.872 -9.141 -14.795 1.00 0.00 C ATOM 549 OH TYR B 16 -2.934 -9.865 -15.296 1.00 0.00 O ATOM 0 H TYR B 16 1.259 -5.211 -11.391 1.00 0.00 H new ATOM 0 HA TYR B 16 0.983 -8.033 -11.467 1.00 0.00 H new ATOM 0 HB2 TYR B 16 1.241 -5.805 -13.295 1.00 0.00 H new ATOM 0 HB3 TYR B 16 2.346 -7.060 -13.819 1.00 0.00 H new ATOM 0 HD1 TYR B 16 1.065 -9.572 -13.126 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -0.744 -5.938 -14.544 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -0.844 -10.873 -14.030 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -2.652 -7.240 -15.446 1.00 0.00 H new ATOM 0 HH TYR B 16 -3.575 -9.256 -15.718 1.00 0.00 H new ATOM 559 N LEU B 17 4.109 -6.995 -11.827 1.00 0.00 N ATOM 560 CA LEU B 17 5.513 -7.480 -11.706 1.00 0.00 C ATOM 561 C LEU B 17 5.888 -7.612 -10.230 1.00 0.00 C ATOM 562 O LEU B 17 6.837 -8.283 -9.878 1.00 0.00 O ATOM 563 CB LEU B 17 6.455 -6.488 -12.389 1.00 0.00 C ATOM 564 CG LEU B 17 6.778 -6.982 -13.800 1.00 0.00 C ATOM 565 CD1 LEU B 17 7.382 -8.385 -13.726 1.00 0.00 C ATOM 566 CD2 LEU B 17 5.492 -7.027 -14.629 1.00 0.00 C ATOM 0 H LEU B 17 4.009 -6.010 -12.073 1.00 0.00 H new ATOM 0 HA LEU B 17 5.602 -8.454 -12.186 1.00 0.00 H new ATOM 0 HB2 LEU B 17 5.992 -5.502 -12.434 1.00 0.00 H new ATOM 0 HB3 LEU B 17 7.372 -6.383 -11.810 1.00 0.00 H new ATOM 0 HG LEU B 17 7.492 -6.303 -14.267 1.00 0.00 H new ATOM 0 HD11 LEU B 17 7.612 -8.736 -14.732 1.00 0.00 H new ATOM 0 HD12 LEU B 17 8.297 -8.357 -13.134 1.00 0.00 H new ATOM 0 HD13 LEU B 17 6.669 -9.064 -13.259 1.00 0.00 H new ATOM 0 HD21 LEU B 17 5.720 -7.379 -15.635 1.00 0.00 H new ATOM 0 HD22 LEU B 17 4.780 -7.706 -14.160 1.00 0.00 H new ATOM 0 HD23 LEU B 17 5.059 -6.028 -14.683 1.00 0.00 H new ATOM 578 N VAL B 18 5.150 -6.979 -9.364 1.00 0.00 N ATOM 579 CA VAL B 18 5.464 -7.070 -7.910 1.00 0.00 C ATOM 580 C VAL B 18 4.939 -8.396 -7.359 1.00 0.00 C ATOM 581 O VAL B 18 5.682 -9.203 -6.839 1.00 0.00 O ATOM 582 CB VAL B 18 4.795 -5.910 -7.175 1.00 0.00 C ATOM 583 CG1 VAL B 18 5.065 -6.032 -5.676 1.00 0.00 C ATOM 584 CG2 VAL B 18 5.365 -4.586 -7.687 1.00 0.00 C ATOM 0 H VAL B 18 4.342 -6.402 -9.599 1.00 0.00 H new ATOM 0 HA VAL B 18 6.543 -7.019 -7.764 1.00 0.00 H new ATOM 0 HB VAL B 18 3.720 -5.939 -7.355 1.00 0.00 H new ATOM 0 HG11 VAL B 18 4.588 -5.204 -5.152 1.00 0.00 H new ATOM 0 HG12 VAL B 18 4.661 -6.975 -5.309 1.00 0.00 H new ATOM 0 HG13 VAL B 18 6.140 -6.004 -5.496 1.00 0.00 H new ATOM 0 HG21 VAL B 18 4.888 -3.758 -7.163 1.00 0.00 H new ATOM 0 HG22 VAL B 18 6.440 -4.559 -7.507 1.00 0.00 H new ATOM 0 HG23 VAL B 18 5.174 -4.497 -8.756 1.00 0.00 H new ATOM 594 N CYS B 19 3.660 -8.627 -7.472 1.00 0.00 N ATOM 595 CA CYS B 19 3.083 -9.901 -6.958 1.00 0.00 C ATOM 596 C CYS B 19 3.590 -11.068 -7.807 1.00 0.00 C ATOM 597 O CYS B 19 4.267 -11.953 -7.323 1.00 0.00 O ATOM 598 CB CYS B 19 1.558 -9.835 -7.039 1.00 0.00 C ATOM 599 SG CYS B 19 0.989 -8.273 -6.325 1.00 0.00 S ATOM 0 H CYS B 19 2.989 -7.988 -7.898 1.00 0.00 H new ATOM 0 HA CYS B 19 3.386 -10.048 -5.921 1.00 0.00 H new ATOM 0 HB2 CYS B 19 1.234 -9.913 -8.077 1.00 0.00 H new ATOM 0 HB3 CYS B 19 1.117 -10.675 -6.503 1.00 0.00 H new ATOM 604 N GLY B 20 3.271 -11.074 -9.073 1.00 0.00 N ATOM 605 CA GLY B 20 3.739 -12.183 -9.953 1.00 0.00 C ATOM 606 C GLY B 20 2.897 -13.435 -9.697 1.00 0.00 C ATOM 607 O GLY B 20 1.841 -13.612 -10.269 1.00 0.00 O ATOM 0 H GLY B 20 2.708 -10.360 -9.535 1.00 0.00 H new ATOM 0 HA2 GLY B 20 3.660 -11.888 -10.999 1.00 0.00 H new ATOM 0 HA3 GLY B 20 4.791 -12.394 -9.760 1.00 0.00 H new ATOM 611 N GLU B 21 3.360 -14.306 -8.843 1.00 0.00 N ATOM 612 CA GLU B 21 2.590 -15.549 -8.555 1.00 0.00 C ATOM 613 C GLU B 21 1.487 -15.248 -7.539 1.00 0.00 C ATOM 614 O GLU B 21 0.333 -15.557 -7.754 1.00 0.00 O ATOM 615 CB GLU B 21 3.529 -16.611 -7.982 1.00 0.00 C ATOM 616 CG GLU B 21 3.009 -18.000 -8.352 1.00 0.00 C ATOM 617 CD GLU B 21 3.923 -19.068 -7.748 1.00 0.00 C ATOM 618 OE1 GLU B 21 4.940 -19.362 -8.355 1.00 0.00 O ATOM 619 OE2 GLU B 21 3.590 -19.575 -6.690 1.00 0.00 O ATOM 0 H GLU B 21 4.238 -14.211 -8.332 1.00 0.00 H new ATOM 0 HA GLU B 21 2.143 -15.916 -9.479 1.00 0.00 H new ATOM 0 HB2 GLU B 21 4.536 -16.471 -8.374 1.00 0.00 H new ATOM 0 HB3 GLU B 21 3.592 -16.511 -6.898 1.00 0.00 H new ATOM 0 HG2 GLU B 21 1.991 -18.128 -7.984 1.00 0.00 H new ATOM 0 HG3 GLU B 21 2.973 -18.109 -9.436 1.00 0.00 H new ATOM 626 N ARG B 22 1.840 -14.651 -6.432 1.00 0.00 N ATOM 627 CA ARG B 22 0.820 -14.329 -5.393 1.00 0.00 C ATOM 628 C ARG B 22 -0.461 -13.828 -6.064 1.00 0.00 C ATOM 629 O ARG B 22 -1.549 -14.271 -5.752 1.00 0.00 O ATOM 630 CB ARG B 22 1.373 -13.246 -4.466 1.00 0.00 C ATOM 631 CG ARG B 22 2.819 -13.588 -4.102 1.00 0.00 C ATOM 632 CD ARG B 22 2.997 -13.514 -2.587 1.00 0.00 C ATOM 633 NE ARG B 22 4.283 -14.163 -2.208 1.00 0.00 N ATOM 634 CZ ARG B 22 4.285 -15.180 -1.390 1.00 0.00 C ATOM 635 NH1 ARG B 22 3.506 -16.202 -1.619 1.00 0.00 N ATOM 636 NH2 ARG B 22 5.065 -15.175 -0.344 1.00 0.00 N ATOM 0 H ARG B 22 2.794 -14.372 -6.202 1.00 0.00 H new ATOM 0 HA ARG B 22 0.592 -15.225 -4.815 1.00 0.00 H new ATOM 0 HB2 ARG B 22 1.329 -12.273 -4.956 1.00 0.00 H new ATOM 0 HB3 ARG B 22 0.765 -13.177 -3.564 1.00 0.00 H new ATOM 0 HG2 ARG B 22 3.068 -14.587 -4.459 1.00 0.00 H new ATOM 0 HG3 ARG B 22 3.502 -12.895 -4.593 1.00 0.00 H new ATOM 0 HD2 ARG B 22 2.991 -12.474 -2.259 1.00 0.00 H new ATOM 0 HD3 ARG B 22 2.165 -14.010 -2.087 1.00 0.00 H new ATOM 0 HE ARG B 22 5.162 -13.813 -2.588 1.00 0.00 H new ATOM 0 HH11 ARG B 22 2.896 -16.205 -2.437 1.00 0.00 H new ATOM 0 HH12 ARG B 22 3.507 -16.997 -0.980 1.00 0.00 H new ATOM 0 HH21 ARG B 22 5.673 -14.376 -0.165 1.00 0.00 H new ATOM 0 HH22 ARG B 22 5.066 -15.970 0.295 1.00 0.00 H new ATOM 650 N GLY B 23 -0.342 -12.915 -6.988 1.00 0.00 N ATOM 651 CA GLY B 23 -1.555 -12.399 -7.684 1.00 0.00 C ATOM 652 C GLY B 23 -1.912 -11.009 -7.153 1.00 0.00 C ATOM 653 O GLY B 23 -1.135 -10.374 -6.470 1.00 0.00 O ATOM 0 H GLY B 23 0.541 -12.504 -7.291 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -1.376 -12.352 -8.758 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -2.391 -13.082 -7.530 1.00 0.00 H new ATOM 657 N PHE B 24 -3.093 -10.541 -7.462 1.00 0.00 N ATOM 658 CA PHE B 24 -3.525 -9.193 -6.981 1.00 0.00 C ATOM 659 C PHE B 24 -4.899 -8.862 -7.577 1.00 0.00 C ATOM 660 O PHE B 24 -5.232 -9.291 -8.665 1.00 0.00 O ATOM 661 CB PHE B 24 -2.482 -8.126 -7.389 1.00 0.00 C ATOM 662 CG PHE B 24 -2.849 -7.471 -8.718 1.00 0.00 C ATOM 663 CD1 PHE B 24 -3.016 -8.255 -9.870 1.00 0.00 C ATOM 664 CD2 PHE B 24 -3.023 -6.076 -8.798 1.00 0.00 C ATOM 665 CE1 PHE B 24 -3.354 -7.653 -11.090 1.00 0.00 C ATOM 666 CE2 PHE B 24 -3.359 -5.479 -10.019 1.00 0.00 C ATOM 667 CZ PHE B 24 -3.524 -6.267 -11.164 1.00 0.00 C ATOM 0 H PHE B 24 -3.781 -11.036 -8.030 1.00 0.00 H new ATOM 0 HA PHE B 24 -3.600 -9.197 -5.894 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -2.415 -7.364 -6.612 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -1.498 -8.588 -7.468 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -2.884 -9.326 -9.816 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -2.897 -5.466 -7.916 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -3.483 -8.260 -11.974 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -3.491 -4.409 -10.078 1.00 0.00 H new ATOM 0 HZ PHE B 24 -3.783 -5.804 -12.105 1.00 0.00 H new ATOM 677 N PHE B 25 -5.703 -8.108 -6.877 1.00 0.00 N ATOM 678 CA PHE B 25 -7.049 -7.765 -7.419 1.00 0.00 C ATOM 679 C PHE B 25 -7.267 -6.254 -7.351 1.00 0.00 C ATOM 680 O PHE B 25 -8.350 -5.790 -7.062 1.00 0.00 O ATOM 681 CB PHE B 25 -8.128 -8.482 -6.604 1.00 0.00 C ATOM 682 CG PHE B 25 -8.142 -7.938 -5.195 1.00 0.00 C ATOM 683 CD1 PHE B 25 -7.133 -8.301 -4.293 1.00 0.00 C ATOM 684 CD2 PHE B 25 -9.165 -7.070 -4.790 1.00 0.00 C ATOM 685 CE1 PHE B 25 -7.148 -7.795 -2.985 1.00 0.00 C ATOM 686 CE2 PHE B 25 -9.179 -6.565 -3.483 1.00 0.00 C ATOM 687 CZ PHE B 25 -8.171 -6.928 -2.581 1.00 0.00 C ATOM 0 H PHE B 25 -5.488 -7.717 -5.960 1.00 0.00 H new ATOM 0 HA PHE B 25 -7.110 -8.086 -8.459 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -9.104 -8.341 -7.069 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -7.934 -9.555 -6.589 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -6.344 -8.970 -4.605 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -9.943 -6.790 -5.485 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -6.371 -8.074 -2.289 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -9.967 -5.896 -3.171 1.00 0.00 H new ATOM 0 HZ PHE B 25 -8.183 -6.539 -1.573 1.00 0.00 H new ATOM 697 N TYR B 26 -6.243 -5.497 -7.638 1.00 0.00 N ATOM 698 CA TYR B 26 -6.347 -4.003 -7.620 1.00 0.00 C ATOM 699 C TYR B 26 -7.315 -3.530 -6.527 1.00 0.00 C ATOM 700 O TYR B 26 -8.517 -3.543 -6.700 1.00 0.00 O ATOM 701 CB TYR B 26 -6.848 -3.514 -8.981 1.00 0.00 C ATOM 702 CG TYR B 26 -6.345 -2.112 -9.228 1.00 0.00 C ATOM 703 CD1 TYR B 26 -4.975 -1.835 -9.137 1.00 0.00 C ATOM 704 CD2 TYR B 26 -7.248 -1.088 -9.546 1.00 0.00 C ATOM 705 CE1 TYR B 26 -4.507 -0.533 -9.365 1.00 0.00 C ATOM 706 CE2 TYR B 26 -6.779 0.214 -9.773 1.00 0.00 C ATOM 707 CZ TYR B 26 -5.409 0.490 -9.682 1.00 0.00 C ATOM 708 OH TYR B 26 -4.947 1.771 -9.906 1.00 0.00 O ATOM 0 H TYR B 26 -5.321 -5.854 -7.889 1.00 0.00 H new ATOM 0 HA TYR B 26 -5.360 -3.592 -7.410 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -6.500 -4.181 -9.770 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -7.938 -3.531 -9.007 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -4.279 -2.624 -8.891 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -8.304 -1.302 -9.616 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -3.451 -0.319 -9.296 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -7.474 1.004 -10.018 1.00 0.00 H new ATOM 0 HH TYR B 26 -4.107 1.732 -10.410 1.00 0.00 H new ATOM 718 N THR B 27 -6.801 -3.096 -5.409 1.00 0.00 N ATOM 719 CA THR B 27 -7.698 -2.615 -4.318 1.00 0.00 C ATOM 720 C THR B 27 -8.164 -1.191 -4.633 1.00 0.00 C ATOM 721 O THR B 27 -7.379 -0.331 -4.979 1.00 0.00 O ATOM 722 CB THR B 27 -6.937 -2.616 -2.989 1.00 0.00 C ATOM 723 OG1 THR B 27 -6.257 -1.377 -2.835 1.00 0.00 O ATOM 724 CG2 THR B 27 -5.924 -3.760 -2.977 1.00 0.00 C ATOM 0 H THR B 27 -5.803 -3.053 -5.203 1.00 0.00 H new ATOM 0 HA THR B 27 -8.562 -3.276 -4.243 1.00 0.00 H new ATOM 0 HB THR B 27 -7.641 -2.751 -2.168 1.00 0.00 H new ATOM 0 HG1 THR B 27 -5.770 -1.374 -1.984 1.00 0.00 H new ATOM 0 HG21 THR B 27 -5.384 -3.758 -2.030 1.00 0.00 H new ATOM 0 HG22 THR B 27 -6.446 -4.710 -3.095 1.00 0.00 H new ATOM 0 HG23 THR B 27 -5.218 -3.630 -3.797 1.00 0.00 H new ATOM 732 N LYS B 28 -9.439 -0.937 -4.515 1.00 0.00 N ATOM 733 CA LYS B 28 -9.960 0.428 -4.808 1.00 0.00 C ATOM 734 C LYS B 28 -11.279 0.638 -4.057 1.00 0.00 C ATOM 735 O LYS B 28 -12.339 0.611 -4.649 1.00 0.00 O ATOM 736 CB LYS B 28 -10.201 0.571 -6.312 1.00 0.00 C ATOM 737 CG LYS B 28 -10.498 2.035 -6.649 1.00 0.00 C ATOM 738 CD LYS B 28 -9.222 2.715 -7.153 1.00 0.00 C ATOM 739 CE LYS B 28 -9.592 3.959 -7.964 1.00 0.00 C ATOM 740 NZ LYS B 28 -9.159 5.182 -7.229 1.00 0.00 N ATOM 0 H LYS B 28 -10.143 -1.617 -4.228 1.00 0.00 H new ATOM 0 HA LYS B 28 -9.233 1.173 -4.486 1.00 0.00 H new ATOM 0 HB2 LYS B 28 -9.325 0.231 -6.865 1.00 0.00 H new ATOM 0 HB3 LYS B 28 -11.036 -0.060 -6.618 1.00 0.00 H new ATOM 0 HG2 LYS B 28 -11.277 2.093 -7.409 1.00 0.00 H new ATOM 0 HG3 LYS B 28 -10.874 2.553 -5.767 1.00 0.00 H new ATOM 0 HD2 LYS B 28 -8.588 2.992 -6.311 1.00 0.00 H new ATOM 0 HD3 LYS B 28 -8.648 2.023 -7.770 1.00 0.00 H new ATOM 0 HE2 LYS B 28 -9.114 3.923 -8.943 1.00 0.00 H new ATOM 0 HE3 LYS B 28 -10.668 3.987 -8.135 1.00 0.00 H new ATOM 0 HZ1 LYS B 28 -9.411 6.026 -7.781 1.00 0.00 H new ATOM 0 HZ2 LYS B 28 -9.634 5.218 -6.305 1.00 0.00 H new ATOM 0 HZ3 LYS B 28 -8.129 5.156 -7.088 1.00 0.00 H new ATOM 754 N PRO B 29 -11.170 0.840 -2.768 1.00 0.00 N ATOM 755 CA PRO B 29 -12.338 1.057 -1.897 1.00 0.00 C ATOM 756 C PRO B 29 -12.865 2.486 -2.055 1.00 0.00 C ATOM 757 O PRO B 29 -12.110 3.435 -2.107 1.00 0.00 O ATOM 758 CB PRO B 29 -11.782 0.828 -0.489 1.00 0.00 C ATOM 759 CG PRO B 29 -10.254 1.052 -0.581 1.00 0.00 C ATOM 760 CD PRO B 29 -9.873 0.872 -2.062 1.00 0.00 C ATOM 0 HA PRO B 29 -13.176 0.400 -2.129 1.00 0.00 H new ATOM 0 HB2 PRO B 29 -12.233 1.518 0.224 1.00 0.00 H new ATOM 0 HB3 PRO B 29 -12.006 -0.181 -0.142 1.00 0.00 H new ATOM 0 HG2 PRO B 29 -9.986 2.049 -0.230 1.00 0.00 H new ATOM 0 HG3 PRO B 29 -9.719 0.339 0.046 1.00 0.00 H new ATOM 0 HD2 PRO B 29 -9.248 1.692 -2.415 1.00 0.00 H new ATOM 0 HD3 PRO B 29 -9.311 -0.048 -2.220 1.00 0.00 H new ATOM 768 N THR B 30 -14.159 2.644 -2.129 1.00 0.00 N ATOM 769 CA THR B 30 -14.738 4.008 -2.284 1.00 0.00 C ATOM 770 C THR B 30 -14.223 4.911 -1.161 1.00 0.00 C ATOM 771 O THR B 30 -13.727 4.380 -0.180 1.00 0.00 O ATOM 772 CB THR B 30 -16.264 3.923 -2.210 1.00 0.00 C ATOM 773 OG1 THR B 30 -16.808 5.233 -2.170 1.00 0.00 O ATOM 774 CG2 THR B 30 -16.671 3.158 -0.950 1.00 0.00 C ATOM 775 OXT THR B 30 -14.335 6.118 -1.299 1.00 0.00 O ATOM 0 H THR B 30 -14.840 1.886 -2.089 1.00 0.00 H new ATOM 0 HA THR B 30 -14.442 4.422 -3.248 1.00 0.00 H new ATOM 0 HB THR B 30 -16.644 3.400 -3.088 1.00 0.00 H new ATOM 0 HG1 THR B 30 -17.785 5.180 -2.124 1.00 0.00 H new ATOM 0 HG21 THR B 30 -17.758 3.097 -0.897 1.00 0.00 H new ATOM 0 HG22 THR B 30 -16.252 2.152 -0.984 1.00 0.00 H new ATOM 0 HG23 THR B 30 -16.293 3.679 -0.070 1.00 0.00 H new TER 783 THR B 30