USER MOD reduce.3.24.130724 H: found=0, std=0, add=430, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 431 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 28 LYS NZ :NH3+ -135:sc= 0.0615! (180deg=0) USER MOD Set 1.2: A 29 ASN : amide:sc= -0.759! C(o=-0.7!,f=-15!) USER MOD Single : A 1 VAL N :NH3+ -135:sc= -1.76! (180deg=-2.34) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 ASN : amide:sc= -0.0681 K(o=-0.068,f=-2.6!) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -0.506 K(o=-0.51,f=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 THR OG1 : rot -89:sc= 0.972 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 69:sc= 1.64 USER MOD Single : A 37 GLN : amide:sc= -1.08 X(o=-1.1,f=-0.63) USER MOD Single : A 44 ASN : amide:sc= -1.31 K(o=-1.3,f=-3.1!) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 ASN : amide:sc= -0.503 X(o=-0.5,f=-0.87) USER MOD Single : A 62 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.123) USER MOD Single : A 64 HIS : no HE2:sc= -1.64! C(o=-1.6!,f=-4.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 0.108 -14.127 -6.384 1.00 0.00 N ATOM 2 CA VAL A 1 0.608 -12.922 -5.694 1.00 0.00 C ATOM 3 C VAL A 1 0.219 -11.735 -6.611 1.00 0.00 C ATOM 4 O VAL A 1 -0.158 -12.004 -7.732 1.00 0.00 O ATOM 5 CB VAL A 1 2.162 -13.068 -5.514 1.00 0.00 C ATOM 6 CG1 VAL A 1 2.464 -14.271 -4.644 1.00 0.00 C ATOM 7 CG2 VAL A 1 2.862 -13.257 -6.839 1.00 0.00 C ATOM 0 H1 VAL A 1 -0.370 -14.746 -5.699 1.00 0.00 H new ATOM 0 H2 VAL A 1 -0.565 -13.848 -7.126 1.00 0.00 H new ATOM 0 H3 VAL A 1 0.906 -14.637 -6.814 1.00 0.00 H new ATOM 0 HA VAL A 1 0.188 -12.771 -4.700 1.00 0.00 H new ATOM 0 HB VAL A 1 2.524 -12.150 -5.050 1.00 0.00 H new ATOM 0 HG11 VAL A 1 3.543 -14.370 -4.521 1.00 0.00 H new ATOM 0 HG12 VAL A 1 1.998 -14.140 -3.667 1.00 0.00 H new ATOM 0 HG13 VAL A 1 2.069 -15.170 -5.117 1.00 0.00 H new ATOM 0 HG21 VAL A 1 3.935 -13.354 -6.673 1.00 0.00 H new ATOM 0 HG22 VAL A 1 2.487 -14.158 -7.323 1.00 0.00 H new ATOM 0 HG23 VAL A 1 2.670 -12.395 -7.478 1.00 0.00 H new ATOM 19 N ARG A 2 0.292 -10.496 -6.174 1.00 0.00 N ATOM 20 CA ARG A 2 -0.074 -9.338 -7.079 1.00 0.00 C ATOM 21 C ARG A 2 0.730 -8.138 -6.664 1.00 0.00 C ATOM 22 O ARG A 2 1.322 -8.182 -5.602 1.00 0.00 O ATOM 23 CB ARG A 2 -1.594 -8.915 -7.032 1.00 0.00 C ATOM 24 CG ARG A 2 -2.067 -8.463 -5.629 1.00 0.00 C ATOM 25 CD ARG A 2 -2.407 -9.734 -4.883 1.00 0.00 C ATOM 26 NE ARG A 2 -3.241 -9.537 -3.660 1.00 0.00 N ATOM 27 CZ ARG A 2 -4.183 -10.404 -3.397 1.00 0.00 C ATOM 28 NH1 ARG A 2 -4.120 -11.604 -3.894 1.00 0.00 N ATOM 29 NH2 ARG A 2 -5.169 -10.066 -2.634 1.00 0.00 N ATOM 0 H ARG A 2 0.587 -10.231 -5.234 1.00 0.00 H new ATOM 0 HA ARG A 2 0.135 -9.677 -8.094 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -1.759 -8.104 -7.741 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -2.207 -9.755 -7.360 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -1.286 -7.904 -5.114 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -2.935 -7.807 -5.701 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -2.933 -10.407 -5.560 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -1.480 -10.230 -4.597 1.00 0.00 H new ATOM 0 HE ARG A 2 -3.079 -8.742 -3.042 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -3.335 -11.869 -4.489 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -4.855 -12.280 -3.689 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -5.210 -9.126 -2.240 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -5.907 -10.739 -2.426 1.00 0.00 H new ATOM 43 N ASP A 3 0.710 -7.133 -7.485 1.00 0.00 N ATOM 44 CA ASP A 3 1.446 -5.871 -7.219 1.00 0.00 C ATOM 45 C ASP A 3 0.330 -4.849 -7.047 1.00 0.00 C ATOM 46 O ASP A 3 -0.511 -4.741 -7.928 1.00 0.00 O ATOM 47 CB ASP A 3 2.338 -5.563 -8.443 1.00 0.00 C ATOM 48 CG ASP A 3 3.368 -6.676 -8.714 1.00 0.00 C ATOM 49 OD1 ASP A 3 2.964 -7.825 -8.784 1.00 0.00 O ATOM 50 OD2 ASP A 3 4.517 -6.300 -8.839 1.00 0.00 O ATOM 0 H ASP A 3 0.193 -7.134 -8.364 1.00 0.00 H new ATOM 0 HA ASP A 3 2.105 -5.892 -6.351 1.00 0.00 H new ATOM 0 HB2 ASP A 3 1.709 -5.431 -9.324 1.00 0.00 H new ATOM 0 HB3 ASP A 3 2.860 -4.620 -8.281 1.00 0.00 H new ATOM 55 N ALA A 4 0.338 -4.140 -5.944 1.00 0.00 N ATOM 56 CA ALA A 4 -0.749 -3.132 -5.733 1.00 0.00 C ATOM 57 C ALA A 4 -0.518 -2.186 -4.544 1.00 0.00 C ATOM 58 O ALA A 4 0.471 -2.223 -3.825 1.00 0.00 O ATOM 59 CB ALA A 4 -2.037 -3.902 -5.554 1.00 0.00 C ATOM 0 H ALA A 4 1.030 -4.211 -5.198 1.00 0.00 H new ATOM 0 HA ALA A 4 -0.777 -2.475 -6.603 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -2.859 -3.204 -5.397 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -2.232 -4.497 -6.446 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -1.950 -4.561 -4.690 1.00 0.00 H new ATOM 65 N TYR A 5 -1.527 -1.361 -4.400 1.00 0.00 N ATOM 66 CA TYR A 5 -1.582 -0.324 -3.322 1.00 0.00 C ATOM 67 C TYR A 5 -2.001 -1.202 -2.153 1.00 0.00 C ATOM 68 O TYR A 5 -3.043 -1.822 -2.249 1.00 0.00 O ATOM 69 CB TYR A 5 -2.688 0.726 -3.723 1.00 0.00 C ATOM 70 CG TYR A 5 -1.991 2.076 -3.956 1.00 0.00 C ATOM 71 CD1 TYR A 5 -0.925 2.138 -4.833 1.00 0.00 C ATOM 72 CD2 TYR A 5 -2.385 3.225 -3.299 1.00 0.00 C ATOM 73 CE1 TYR A 5 -0.251 3.322 -5.055 1.00 0.00 C ATOM 74 CE2 TYR A 5 -1.712 4.407 -3.519 1.00 0.00 C ATOM 75 CZ TYR A 5 -0.646 4.457 -4.392 1.00 0.00 C ATOM 76 OH TYR A 5 0.025 5.644 -4.570 1.00 0.00 O ATOM 0 H TYR A 5 -2.345 -1.365 -5.009 1.00 0.00 H new ATOM 0 HA TYR A 5 -0.680 0.256 -3.125 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -3.211 0.405 -4.624 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -3.436 0.813 -2.935 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -0.614 1.245 -5.354 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -3.219 3.197 -2.614 1.00 0.00 H new ATOM 0 HE1 TYR A 5 0.580 3.355 -5.744 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -2.023 5.303 -3.002 1.00 0.00 H new ATOM 0 HH TYR A 5 -0.393 6.341 -4.023 1.00 0.00 H new ATOM 86 N ILE A 6 -1.259 -1.247 -1.081 1.00 0.00 N ATOM 87 CA ILE A 6 -1.726 -2.151 0.014 1.00 0.00 C ATOM 88 C ILE A 6 -2.769 -1.447 0.864 1.00 0.00 C ATOM 89 O ILE A 6 -2.627 -0.302 1.261 1.00 0.00 O ATOM 90 CB ILE A 6 -0.524 -2.583 0.847 1.00 0.00 C ATOM 91 CG1 ILE A 6 -0.968 -3.489 1.996 1.00 0.00 C ATOM 92 CG2 ILE A 6 0.328 -1.431 1.325 1.00 0.00 C ATOM 93 CD1 ILE A 6 -0.016 -4.655 2.050 1.00 0.00 C ATOM 0 H ILE A 6 -0.396 -0.729 -0.916 1.00 0.00 H new ATOM 0 HA ILE A 6 -2.194 -3.040 -0.409 1.00 0.00 H new ATOM 0 HB ILE A 6 0.127 -3.157 0.187 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -0.959 -2.943 2.939 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.989 -3.835 1.838 1.00 0.00 H new ATOM 0 HG21 ILE A 6 1.163 -1.815 1.910 1.00 0.00 H new ATOM 0 HG22 ILE A 6 0.710 -0.880 0.466 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -0.274 -0.766 1.944 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -0.305 -5.323 2.861 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -0.050 -5.196 1.105 1.00 0.00 H new ATOM 0 HD13 ILE A 6 0.996 -4.290 2.223 1.00 0.00 H new ATOM 105 N ALA A 7 -3.789 -2.226 1.119 1.00 0.00 N ATOM 106 CA ALA A 7 -4.946 -1.738 1.922 1.00 0.00 C ATOM 107 C ALA A 7 -4.665 -1.617 3.415 1.00 0.00 C ATOM 108 O ALA A 7 -3.655 -2.065 3.923 1.00 0.00 O ATOM 109 CB ALA A 7 -6.127 -2.667 1.775 1.00 0.00 C ATOM 0 H ALA A 7 -3.868 -3.192 0.800 1.00 0.00 H new ATOM 0 HA ALA A 7 -5.152 -0.743 1.526 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -6.961 -2.293 2.369 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -6.422 -2.717 0.727 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -5.852 -3.663 2.123 1.00 0.00 H new ATOM 115 N LYS A 8 -5.605 -1.007 4.071 1.00 0.00 N ATOM 116 CA LYS A 8 -5.523 -0.785 5.530 1.00 0.00 C ATOM 117 C LYS A 8 -6.752 -1.395 6.207 1.00 0.00 C ATOM 118 O LYS A 8 -6.654 -2.310 7.000 1.00 0.00 O ATOM 119 CB LYS A 8 -5.439 0.717 5.688 1.00 0.00 C ATOM 120 CG LYS A 8 -4.411 1.165 6.756 1.00 0.00 C ATOM 121 CD LYS A 8 -4.067 2.653 6.447 1.00 0.00 C ATOM 122 CE LYS A 8 -4.663 3.647 7.473 1.00 0.00 C ATOM 123 NZ LYS A 8 -3.863 3.651 8.743 1.00 0.00 N ATOM 0 H LYS A 8 -6.454 -0.642 3.639 1.00 0.00 H new ATOM 0 HA LYS A 8 -4.663 -1.261 6.001 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -5.173 1.162 4.729 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -6.423 1.103 5.956 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.825 1.063 7.759 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.516 0.544 6.717 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.984 2.771 6.425 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.435 2.904 5.452 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.680 4.650 7.046 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -5.696 3.376 7.690 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -4.282 4.325 9.415 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -3.868 2.698 9.160 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.884 3.933 8.535 1.00 0.00 H new ATOM 137 N ASN A 9 -7.891 -0.851 5.873 1.00 0.00 N ATOM 138 CA ASN A 9 -9.178 -1.346 6.462 1.00 0.00 C ATOM 139 C ASN A 9 -10.334 -1.516 5.439 1.00 0.00 C ATOM 140 O ASN A 9 -10.906 -2.582 5.343 1.00 0.00 O ATOM 141 CB ASN A 9 -9.558 -0.350 7.586 1.00 0.00 C ATOM 142 CG ASN A 9 -10.375 -1.050 8.664 1.00 0.00 C ATOM 143 OD1 ASN A 9 -11.513 -1.402 8.458 1.00 0.00 O ATOM 144 ND2 ASN A 9 -9.827 -1.269 9.823 1.00 0.00 N ATOM 0 H ASN A 9 -7.990 -0.079 5.213 1.00 0.00 H new ATOM 0 HA ASN A 9 -9.024 -2.356 6.843 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -8.655 0.075 8.024 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -10.130 0.478 7.168 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -10.357 -1.738 10.558 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -8.867 -0.972 9.997 1.00 0.00 H new ATOM 151 N TYR A 10 -10.646 -0.477 4.697 1.00 0.00 N ATOM 152 CA TYR A 10 -11.756 -0.523 3.680 1.00 0.00 C ATOM 153 C TYR A 10 -11.391 0.144 2.330 1.00 0.00 C ATOM 154 O TYR A 10 -11.916 1.163 1.912 1.00 0.00 O ATOM 155 CB TYR A 10 -12.979 0.145 4.350 1.00 0.00 C ATOM 156 CG TYR A 10 -13.976 -0.931 4.830 1.00 0.00 C ATOM 157 CD1 TYR A 10 -13.810 -1.560 6.047 1.00 0.00 C ATOM 158 CD2 TYR A 10 -15.050 -1.295 4.036 1.00 0.00 C ATOM 159 CE1 TYR A 10 -14.698 -2.534 6.461 1.00 0.00 C ATOM 160 CE2 TYR A 10 -15.936 -2.268 4.450 1.00 0.00 C ATOM 161 CZ TYR A 10 -15.764 -2.894 5.665 1.00 0.00 C ATOM 162 OH TYR A 10 -16.648 -3.876 6.067 1.00 0.00 O ATOM 0 H TYR A 10 -10.168 0.422 4.753 1.00 0.00 H new ATOM 0 HA TYR A 10 -11.966 -1.557 3.405 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -12.654 0.753 5.194 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -13.468 0.816 3.644 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -12.979 -1.289 6.681 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -15.196 -0.812 3.081 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -14.556 -3.017 7.416 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -16.769 -2.540 3.818 1.00 0.00 H new ATOM 0 HH TYR A 10 -17.337 -3.997 5.381 1.00 0.00 H new ATOM 172 N ASN A 11 -10.458 -0.500 1.679 1.00 0.00 N ATOM 173 CA ASN A 11 -9.942 -0.041 0.339 1.00 0.00 C ATOM 174 C ASN A 11 -9.196 1.292 0.459 1.00 0.00 C ATOM 175 O ASN A 11 -9.235 2.160 -0.399 1.00 0.00 O ATOM 176 CB ASN A 11 -11.131 0.082 -0.664 1.00 0.00 C ATOM 177 CG ASN A 11 -11.061 -1.048 -1.706 1.00 0.00 C ATOM 178 OD1 ASN A 11 -11.681 -2.078 -1.564 1.00 0.00 O ATOM 179 ND2 ASN A 11 -10.313 -0.897 -2.761 1.00 0.00 N ATOM 0 H ASN A 11 -10.015 -1.351 2.025 1.00 0.00 H new ATOM 0 HA ASN A 11 -9.233 -0.781 -0.033 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -12.078 0.033 -0.126 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -11.098 1.050 -1.163 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -10.255 -1.642 -3.456 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -9.785 -0.034 -2.893 1.00 0.00 H new ATOM 186 N CYS A 12 -8.512 1.353 1.569 1.00 0.00 N ATOM 187 CA CYS A 12 -7.690 2.527 1.950 1.00 0.00 C ATOM 188 C CYS A 12 -6.276 2.034 2.081 1.00 0.00 C ATOM 189 O CYS A 12 -6.097 0.867 2.359 1.00 0.00 O ATOM 190 CB CYS A 12 -8.177 3.042 3.263 1.00 0.00 C ATOM 191 SG CYS A 12 -9.881 3.621 3.208 1.00 0.00 S ATOM 0 H CYS A 12 -8.493 0.599 2.255 1.00 0.00 H new ATOM 0 HA CYS A 12 -7.752 3.329 1.215 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -8.092 2.253 4.010 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -7.532 3.859 3.588 1.00 0.00 H new ATOM 196 N VAL A 13 -5.335 2.921 1.898 1.00 0.00 N ATOM 197 CA VAL A 13 -3.894 2.547 1.995 1.00 0.00 C ATOM 198 C VAL A 13 -3.172 3.331 3.106 1.00 0.00 C ATOM 199 O VAL A 13 -3.782 4.150 3.757 1.00 0.00 O ATOM 200 CB VAL A 13 -3.162 2.836 0.663 1.00 0.00 C ATOM 201 CG1 VAL A 13 -3.512 1.885 -0.451 1.00 0.00 C ATOM 202 CG2 VAL A 13 -3.525 4.230 0.195 1.00 0.00 C ATOM 0 H VAL A 13 -5.506 3.903 1.682 1.00 0.00 H new ATOM 0 HA VAL A 13 -3.867 1.482 2.225 1.00 0.00 H new ATOM 0 HB VAL A 13 -2.099 2.721 0.874 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -2.957 2.156 -1.349 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -3.252 0.868 -0.157 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -4.581 1.941 -0.655 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -3.014 4.443 -0.744 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -4.603 4.294 0.044 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -3.220 4.957 0.948 1.00 0.00 H new ATOM 212 N TYR A 14 -1.903 3.059 3.264 1.00 0.00 N ATOM 213 CA TYR A 14 -1.029 3.707 4.289 1.00 0.00 C ATOM 214 C TYR A 14 -0.524 5.092 3.865 1.00 0.00 C ATOM 215 O TYR A 14 -0.756 5.526 2.759 1.00 0.00 O ATOM 216 CB TYR A 14 0.160 2.793 4.510 1.00 0.00 C ATOM 217 CG TYR A 14 -0.224 1.541 5.312 1.00 0.00 C ATOM 218 CD1 TYR A 14 -0.171 1.579 6.690 1.00 0.00 C ATOM 219 CD2 TYR A 14 -0.623 0.373 4.689 1.00 0.00 C ATOM 220 CE1 TYR A 14 -0.509 0.468 7.432 1.00 0.00 C ATOM 221 CE2 TYR A 14 -0.962 -0.736 5.434 1.00 0.00 C ATOM 222 CZ TYR A 14 -0.905 -0.694 6.808 1.00 0.00 C ATOM 223 OH TYR A 14 -1.232 -1.801 7.560 1.00 0.00 O ATOM 0 H TYR A 14 -1.411 2.374 2.690 1.00 0.00 H new ATOM 0 HA TYR A 14 -1.616 3.855 5.195 1.00 0.00 H new ATOM 0 HB2 TYR A 14 0.573 2.495 3.546 1.00 0.00 H new ATOM 0 HB3 TYR A 14 0.943 3.337 5.038 1.00 0.00 H new ATOM 0 HD1 TYR A 14 0.137 2.485 7.190 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -0.669 0.329 3.611 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.463 0.509 8.510 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -1.274 -1.643 4.937 1.00 0.00 H new ATOM 0 HH TYR A 14 -1.491 -2.536 6.965 1.00 0.00 H new ATOM 233 N GLU A 15 0.155 5.739 4.769 1.00 0.00 N ATOM 234 CA GLU A 15 0.720 7.091 4.507 1.00 0.00 C ATOM 235 C GLU A 15 2.180 6.860 4.921 1.00 0.00 C ATOM 236 O GLU A 15 2.604 7.130 6.027 1.00 0.00 O ATOM 237 CB GLU A 15 0.002 8.145 5.415 1.00 0.00 C ATOM 238 CG GLU A 15 0.334 9.614 5.006 1.00 0.00 C ATOM 239 CD GLU A 15 -0.412 10.591 5.951 1.00 0.00 C ATOM 240 OE1 GLU A 15 -1.604 10.388 6.147 1.00 0.00 O ATOM 241 OE2 GLU A 15 0.260 11.494 6.423 1.00 0.00 O ATOM 0 H GLU A 15 0.347 5.377 5.703 1.00 0.00 H new ATOM 0 HA GLU A 15 0.608 7.472 3.492 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.076 7.991 5.361 1.00 0.00 H new ATOM 0 HB3 GLU A 15 0.295 7.985 6.453 1.00 0.00 H new ATOM 0 HG2 GLU A 15 1.409 9.785 5.063 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.037 9.792 3.972 1.00 0.00 H new ATOM 248 N CYS A 16 2.913 6.325 3.989 1.00 0.00 N ATOM 249 CA CYS A 16 4.347 6.049 4.257 1.00 0.00 C ATOM 250 C CYS A 16 5.108 7.227 3.679 1.00 0.00 C ATOM 251 O CYS A 16 4.645 7.859 2.749 1.00 0.00 O ATOM 252 CB CYS A 16 4.775 4.775 3.531 1.00 0.00 C ATOM 253 SG CYS A 16 4.276 4.740 1.793 1.00 0.00 S ATOM 0 H CYS A 16 2.583 6.068 3.059 1.00 0.00 H new ATOM 0 HA CYS A 16 4.536 5.917 5.322 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.859 4.677 3.593 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.347 3.913 4.042 1.00 0.00 H new ATOM 258 N PHE A 17 6.239 7.463 4.282 1.00 0.00 N ATOM 259 CA PHE A 17 7.153 8.570 3.872 1.00 0.00 C ATOM 260 C PHE A 17 8.579 8.032 3.690 1.00 0.00 C ATOM 261 O PHE A 17 9.456 8.775 3.298 1.00 0.00 O ATOM 262 CB PHE A 17 7.199 9.684 4.929 1.00 0.00 C ATOM 263 CG PHE A 17 6.279 10.867 4.579 1.00 0.00 C ATOM 264 CD1 PHE A 17 6.722 11.855 3.713 1.00 0.00 C ATOM 265 CD2 PHE A 17 5.014 10.975 5.123 1.00 0.00 C ATOM 266 CE1 PHE A 17 5.916 12.930 3.399 1.00 0.00 C ATOM 267 CE2 PHE A 17 4.204 12.051 4.809 1.00 0.00 C ATOM 268 CZ PHE A 17 4.655 13.031 3.947 1.00 0.00 C ATOM 0 H PHE A 17 6.581 6.915 5.071 1.00 0.00 H new ATOM 0 HA PHE A 17 6.769 8.977 2.937 1.00 0.00 H new ATOM 0 HB2 PHE A 17 6.907 9.275 5.896 1.00 0.00 H new ATOM 0 HB3 PHE A 17 8.223 10.042 5.030 1.00 0.00 H new ATOM 0 HD1 PHE A 17 7.709 11.782 3.280 1.00 0.00 H new ATOM 0 HD2 PHE A 17 4.655 10.213 5.799 1.00 0.00 H new ATOM 0 HE1 PHE A 17 6.273 13.693 2.723 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.216 12.125 5.239 1.00 0.00 H new ATOM 0 HZ PHE A 17 4.023 13.872 3.703 1.00 0.00 H new ATOM 278 N ARG A 18 8.800 6.775 3.982 1.00 0.00 N ATOM 279 CA ARG A 18 10.176 6.197 3.832 1.00 0.00 C ATOM 280 C ARG A 18 10.079 4.818 3.205 1.00 0.00 C ATOM 281 O ARG A 18 9.724 3.892 3.908 1.00 0.00 O ATOM 282 CB ARG A 18 10.880 6.061 5.217 1.00 0.00 C ATOM 283 CG ARG A 18 10.812 7.379 6.010 1.00 0.00 C ATOM 284 CD ARG A 18 11.554 8.521 5.247 1.00 0.00 C ATOM 285 NE ARG A 18 12.784 8.967 5.997 1.00 0.00 N ATOM 286 CZ ARG A 18 12.767 9.330 7.256 1.00 0.00 C ATOM 287 NH1 ARG A 18 11.618 9.598 7.807 1.00 0.00 N ATOM 288 NH2 ARG A 18 13.893 9.418 7.906 1.00 0.00 N ATOM 0 H ARG A 18 8.091 6.123 4.317 1.00 0.00 H new ATOM 0 HA ARG A 18 10.758 6.868 3.200 1.00 0.00 H new ATOM 0 HB2 ARG A 18 10.408 5.264 5.791 1.00 0.00 H new ATOM 0 HB3 ARG A 18 11.922 5.775 5.072 1.00 0.00 H new ATOM 0 HG2 ARG A 18 9.771 7.659 6.171 1.00 0.00 H new ATOM 0 HG3 ARG A 18 11.261 7.241 6.994 1.00 0.00 H new ATOM 0 HD2 ARG A 18 11.837 8.174 4.253 1.00 0.00 H new ATOM 0 HD3 ARG A 18 10.881 9.368 5.110 1.00 0.00 H new ATOM 0 HE ARG A 18 13.674 8.987 5.499 1.00 0.00 H new ATOM 0 HH11 ARG A 18 10.760 9.523 7.260 1.00 0.00 H new ATOM 0 HH12 ARG A 18 11.576 9.883 8.785 1.00 0.00 H new ATOM 0 HH21 ARG A 18 14.772 9.206 7.434 1.00 0.00 H new ATOM 0 HH22 ARG A 18 13.895 9.699 8.886 1.00 0.00 H new ATOM 302 N ASP A 19 10.376 4.712 1.936 1.00 0.00 N ATOM 303 CA ASP A 19 10.333 3.407 1.186 1.00 0.00 C ATOM 304 C ASP A 19 10.554 2.224 2.129 1.00 0.00 C ATOM 305 O ASP A 19 9.839 1.247 2.157 1.00 0.00 O ATOM 306 CB ASP A 19 11.414 3.442 0.110 1.00 0.00 C ATOM 307 CG ASP A 19 10.982 2.572 -1.076 1.00 0.00 C ATOM 308 OD1 ASP A 19 9.893 2.867 -1.534 1.00 0.00 O ATOM 309 OD2 ASP A 19 11.736 1.695 -1.457 1.00 0.00 O ATOM 0 H ASP A 19 10.659 5.506 1.361 1.00 0.00 H new ATOM 0 HA ASP A 19 9.351 3.278 0.730 1.00 0.00 H new ATOM 0 HB2 ASP A 19 11.581 4.467 -0.219 1.00 0.00 H new ATOM 0 HB3 ASP A 19 12.358 3.079 0.516 1.00 0.00 H new ATOM 314 N SER A 20 11.600 2.392 2.892 1.00 0.00 N ATOM 315 CA SER A 20 12.036 1.387 3.906 1.00 0.00 C ATOM 316 C SER A 20 10.835 0.835 4.687 1.00 0.00 C ATOM 317 O SER A 20 10.559 -0.352 4.705 1.00 0.00 O ATOM 318 CB SER A 20 13.055 2.102 4.835 1.00 0.00 C ATOM 319 OG SER A 20 13.446 1.116 5.769 1.00 0.00 O ATOM 0 H SER A 20 12.195 3.220 2.852 1.00 0.00 H new ATOM 0 HA SER A 20 12.502 0.525 3.430 1.00 0.00 H new ATOM 0 HB2 SER A 20 13.910 2.474 4.271 1.00 0.00 H new ATOM 0 HB3 SER A 20 12.603 2.960 5.332 1.00 0.00 H new ATOM 0 HG SER A 20 14.097 1.498 6.394 1.00 0.00 H new ATOM 325 N TYR A 21 10.160 1.767 5.301 1.00 0.00 N ATOM 326 CA TYR A 21 8.960 1.471 6.129 1.00 0.00 C ATOM 327 C TYR A 21 8.032 0.562 5.330 1.00 0.00 C ATOM 328 O TYR A 21 7.404 -0.332 5.859 1.00 0.00 O ATOM 329 CB TYR A 21 8.213 2.775 6.469 1.00 0.00 C ATOM 330 CG TYR A 21 7.287 2.461 7.646 1.00 0.00 C ATOM 331 CD1 TYR A 21 7.789 2.498 8.929 1.00 0.00 C ATOM 332 CD2 TYR A 21 5.966 2.115 7.439 1.00 0.00 C ATOM 333 CE1 TYR A 21 6.982 2.190 9.993 1.00 0.00 C ATOM 334 CE2 TYR A 21 5.157 1.804 8.509 1.00 0.00 C ATOM 335 CZ TYR A 21 5.669 1.841 9.788 1.00 0.00 C ATOM 336 OH TYR A 21 4.883 1.516 10.869 1.00 0.00 O ATOM 0 H TYR A 21 10.402 2.757 5.260 1.00 0.00 H new ATOM 0 HA TYR A 21 9.269 0.987 7.055 1.00 0.00 H new ATOM 0 HB2 TYR A 21 8.916 3.566 6.731 1.00 0.00 H new ATOM 0 HB3 TYR A 21 7.641 3.128 5.611 1.00 0.00 H new ATOM 0 HD1 TYR A 21 8.821 2.770 9.096 1.00 0.00 H new ATOM 0 HD2 TYR A 21 5.567 2.088 6.436 1.00 0.00 H new ATOM 0 HE1 TYR A 21 7.380 2.222 10.997 1.00 0.00 H new ATOM 0 HE2 TYR A 21 4.125 1.532 8.346 1.00 0.00 H new ATOM 0 HH TYR A 21 3.980 1.293 10.561 1.00 0.00 H new ATOM 346 N CYS A 22 8.004 0.843 4.056 1.00 0.00 N ATOM 347 CA CYS A 22 7.142 0.050 3.146 1.00 0.00 C ATOM 348 C CYS A 22 7.736 -1.329 2.971 1.00 0.00 C ATOM 349 O CYS A 22 7.025 -2.295 3.142 1.00 0.00 O ATOM 350 CB CYS A 22 7.040 0.702 1.789 1.00 0.00 C ATOM 351 SG CYS A 22 5.436 0.412 1.031 1.00 0.00 S ATOM 0 H CYS A 22 8.541 1.587 3.610 1.00 0.00 H new ATOM 0 HA CYS A 22 6.147 -0.010 3.587 1.00 0.00 H new ATOM 0 HB2 CYS A 22 7.208 1.775 1.887 1.00 0.00 H new ATOM 0 HB3 CYS A 22 7.825 0.315 1.139 1.00 0.00 H new ATOM 356 N ASN A 23 8.997 -1.390 2.635 1.00 0.00 N ATOM 357 CA ASN A 23 9.694 -2.704 2.439 1.00 0.00 C ATOM 358 C ASN A 23 9.265 -3.615 3.605 1.00 0.00 C ATOM 359 O ASN A 23 8.719 -4.686 3.428 1.00 0.00 O ATOM 360 CB ASN A 23 11.230 -2.460 2.439 1.00 0.00 C ATOM 361 CG ASN A 23 11.967 -3.770 2.209 1.00 0.00 C ATOM 362 OD1 ASN A 23 11.783 -4.462 1.233 1.00 0.00 O ATOM 363 ND2 ASN A 23 12.832 -4.171 3.084 1.00 0.00 N ATOM 0 H ASN A 23 9.587 -0.572 2.484 1.00 0.00 H new ATOM 0 HA ASN A 23 9.433 -3.175 1.491 1.00 0.00 H new ATOM 0 HB2 ASN A 23 11.492 -1.744 1.660 1.00 0.00 H new ATOM 0 HB3 ASN A 23 11.537 -2.023 3.389 1.00 0.00 H new ATOM 0 HD21 ASN A 23 13.335 -5.047 2.940 1.00 0.00 H new ATOM 0 HD22 ASN A 23 13.011 -3.611 3.918 1.00 0.00 H new ATOM 370 N ASP A 24 9.521 -3.098 4.778 1.00 0.00 N ATOM 371 CA ASP A 24 9.204 -3.781 6.062 1.00 0.00 C ATOM 372 C ASP A 24 7.703 -4.070 6.150 1.00 0.00 C ATOM 373 O ASP A 24 7.261 -5.188 6.322 1.00 0.00 O ATOM 374 CB ASP A 24 9.678 -2.846 7.172 1.00 0.00 C ATOM 375 CG ASP A 24 10.618 -3.601 8.103 1.00 0.00 C ATOM 376 OD1 ASP A 24 11.778 -3.647 7.729 1.00 0.00 O ATOM 377 OD2 ASP A 24 10.141 -4.089 9.113 1.00 0.00 O ATOM 0 H ASP A 24 9.959 -2.185 4.899 1.00 0.00 H new ATOM 0 HA ASP A 24 9.704 -4.746 6.147 1.00 0.00 H new ATOM 0 HB2 ASP A 24 10.188 -1.984 6.743 1.00 0.00 H new ATOM 0 HB3 ASP A 24 8.823 -2.465 7.731 1.00 0.00 H new ATOM 382 N LEU A 25 6.926 -3.030 6.043 1.00 0.00 N ATOM 383 CA LEU A 25 5.432 -3.142 6.100 1.00 0.00 C ATOM 384 C LEU A 25 4.932 -4.324 5.286 1.00 0.00 C ATOM 385 O LEU A 25 4.251 -5.220 5.749 1.00 0.00 O ATOM 386 CB LEU A 25 4.836 -1.824 5.552 1.00 0.00 C ATOM 387 CG LEU A 25 3.288 -1.893 5.355 1.00 0.00 C ATOM 388 CD1 LEU A 25 2.633 -1.980 6.710 1.00 0.00 C ATOM 389 CD2 LEU A 25 2.741 -0.727 4.569 1.00 0.00 C ATOM 0 H LEU A 25 7.269 -2.078 5.915 1.00 0.00 H new ATOM 0 HA LEU A 25 5.119 -3.308 7.131 1.00 0.00 H new ATOM 0 HB2 LEU A 25 5.074 -1.011 6.238 1.00 0.00 H new ATOM 0 HB3 LEU A 25 5.308 -1.586 4.599 1.00 0.00 H new ATOM 0 HG LEU A 25 3.061 -2.781 4.765 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.551 -2.029 6.589 1.00 0.00 H new ATOM 0 HD12 LEU A 25 2.981 -2.875 7.226 1.00 0.00 H new ATOM 0 HD13 LEU A 25 2.893 -1.099 7.297 1.00 0.00 H new ATOM 0 HD21 LEU A 25 1.661 -0.832 4.466 1.00 0.00 H new ATOM 0 HD22 LEU A 25 2.967 0.202 5.092 1.00 0.00 H new ATOM 0 HD23 LEU A 25 3.200 -0.707 3.580 1.00 0.00 H new ATOM 401 N CYS A 26 5.299 -4.269 4.045 1.00 0.00 N ATOM 402 CA CYS A 26 4.890 -5.335 3.102 1.00 0.00 C ATOM 403 C CYS A 26 5.398 -6.712 3.478 1.00 0.00 C ATOM 404 O CYS A 26 4.610 -7.640 3.602 1.00 0.00 O ATOM 405 CB CYS A 26 5.396 -4.962 1.738 1.00 0.00 C ATOM 406 SG CYS A 26 4.788 -3.390 1.093 1.00 0.00 S ATOM 0 H CYS A 26 5.869 -3.527 3.639 1.00 0.00 H new ATOM 0 HA CYS A 26 3.802 -5.403 3.129 1.00 0.00 H new ATOM 0 HB2 CYS A 26 6.485 -4.926 1.770 1.00 0.00 H new ATOM 0 HB3 CYS A 26 5.124 -5.753 1.039 1.00 0.00 H new ATOM 411 N THR A 27 6.684 -6.848 3.657 1.00 0.00 N ATOM 412 CA THR A 27 7.190 -8.195 4.014 1.00 0.00 C ATOM 413 C THR A 27 6.438 -8.651 5.261 1.00 0.00 C ATOM 414 O THR A 27 6.098 -9.814 5.363 1.00 0.00 O ATOM 415 CB THR A 27 8.705 -8.062 4.205 1.00 0.00 C ATOM 416 OG1 THR A 27 8.919 -6.927 5.018 1.00 0.00 O ATOM 417 CG2 THR A 27 9.396 -7.729 2.905 1.00 0.00 C ATOM 0 H THR A 27 7.383 -6.109 3.574 1.00 0.00 H new ATOM 0 HA THR A 27 7.022 -8.954 3.250 1.00 0.00 H new ATOM 0 HB THR A 27 9.084 -8.998 4.615 1.00 0.00 H new ATOM 0 HG1 THR A 27 8.997 -6.130 4.453 1.00 0.00 H new ATOM 0 HG21 THR A 27 10.469 -7.642 3.075 1.00 0.00 H new ATOM 0 HG22 THR A 27 9.207 -8.520 2.179 1.00 0.00 H new ATOM 0 HG23 THR A 27 9.012 -6.784 2.520 1.00 0.00 H new ATOM 425 N LYS A 28 6.184 -7.745 6.172 1.00 0.00 N ATOM 426 CA LYS A 28 5.442 -8.112 7.414 1.00 0.00 C ATOM 427 C LYS A 28 4.164 -8.898 7.094 1.00 0.00 C ATOM 428 O LYS A 28 3.832 -9.841 7.788 1.00 0.00 O ATOM 429 CB LYS A 28 5.100 -6.833 8.187 1.00 0.00 C ATOM 430 CG LYS A 28 4.453 -7.162 9.573 1.00 0.00 C ATOM 431 CD LYS A 28 2.911 -7.333 9.481 1.00 0.00 C ATOM 432 CE LYS A 28 2.237 -5.927 9.378 1.00 0.00 C ATOM 433 NZ LYS A 28 1.051 -6.022 8.485 1.00 0.00 N ATOM 0 H LYS A 28 6.460 -6.765 6.108 1.00 0.00 H new ATOM 0 HA LYS A 28 6.076 -8.756 8.023 1.00 0.00 H new ATOM 0 HB2 LYS A 28 6.004 -6.243 8.336 1.00 0.00 H new ATOM 0 HB3 LYS A 28 4.415 -6.223 7.599 1.00 0.00 H new ATOM 0 HG2 LYS A 28 4.894 -8.077 9.969 1.00 0.00 H new ATOM 0 HG3 LYS A 28 4.686 -6.364 10.278 1.00 0.00 H new ATOM 0 HD2 LYS A 28 2.652 -7.937 8.611 1.00 0.00 H new ATOM 0 HD3 LYS A 28 2.540 -7.863 10.358 1.00 0.00 H new ATOM 0 HE2 LYS A 28 1.937 -5.580 10.367 1.00 0.00 H new ATOM 0 HE3 LYS A 28 2.946 -5.198 8.986 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 1.048 -5.218 7.826 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 1.092 -6.911 7.947 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 0.183 -6.004 9.058 1.00 0.00 H new ATOM 447 N ASN A 29 3.461 -8.517 6.061 1.00 0.00 N ATOM 448 CA ASN A 29 2.217 -9.290 5.761 1.00 0.00 C ATOM 449 C ASN A 29 2.530 -10.549 4.950 1.00 0.00 C ATOM 450 O ASN A 29 1.689 -11.420 4.807 1.00 0.00 O ATOM 451 CB ASN A 29 1.240 -8.397 4.978 1.00 0.00 C ATOM 452 CG ASN A 29 0.021 -8.224 5.870 1.00 0.00 C ATOM 453 OD1 ASN A 29 -0.028 -7.338 6.698 1.00 0.00 O ATOM 454 ND2 ASN A 29 -0.967 -9.058 5.741 1.00 0.00 N ATOM 0 H ASN A 29 3.678 -7.741 5.436 1.00 0.00 H new ATOM 0 HA ASN A 29 1.766 -9.599 6.704 1.00 0.00 H new ATOM 0 HB2 ASN A 29 1.693 -7.433 4.746 1.00 0.00 H new ATOM 0 HB3 ASN A 29 0.966 -8.857 4.029 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -1.790 -8.970 6.337 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -0.920 -9.800 5.043 1.00 0.00 H new ATOM 461 N GLY A 30 3.733 -10.581 4.449 1.00 0.00 N ATOM 462 CA GLY A 30 4.218 -11.734 3.633 1.00 0.00 C ATOM 463 C GLY A 30 4.407 -11.315 2.178 1.00 0.00 C ATOM 464 O GLY A 30 4.255 -12.133 1.295 1.00 0.00 O ATOM 0 H GLY A 30 4.420 -9.837 4.574 1.00 0.00 H new ATOM 0 HA2 GLY A 30 5.161 -12.102 4.037 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.503 -12.555 3.692 1.00 0.00 H new ATOM 468 N ALA A 31 4.732 -10.073 1.931 1.00 0.00 N ATOM 469 CA ALA A 31 4.922 -9.616 0.512 1.00 0.00 C ATOM 470 C ALA A 31 6.311 -10.015 0.055 1.00 0.00 C ATOM 471 O ALA A 31 7.129 -10.391 0.873 1.00 0.00 O ATOM 472 CB ALA A 31 4.824 -8.115 0.449 1.00 0.00 C ATOM 0 H ALA A 31 4.875 -9.355 2.642 1.00 0.00 H new ATOM 0 HA ALA A 31 4.159 -10.069 -0.121 1.00 0.00 H new ATOM 0 HB1 ALA A 31 4.962 -7.784 -0.580 1.00 0.00 H new ATOM 0 HB2 ALA A 31 3.843 -7.799 0.803 1.00 0.00 H new ATOM 0 HB3 ALA A 31 5.596 -7.673 1.079 1.00 0.00 H new ATOM 478 N SER A 32 6.546 -9.908 -1.227 1.00 0.00 N ATOM 479 CA SER A 32 7.900 -10.287 -1.724 1.00 0.00 C ATOM 480 C SER A 32 8.700 -9.006 -1.538 1.00 0.00 C ATOM 481 O SER A 32 9.846 -9.077 -1.138 1.00 0.00 O ATOM 482 CB SER A 32 7.835 -10.690 -3.193 1.00 0.00 C ATOM 483 OG SER A 32 8.982 -11.519 -3.359 1.00 0.00 O ATOM 0 H SER A 32 5.882 -9.585 -1.931 1.00 0.00 H new ATOM 0 HA SER A 32 8.336 -11.140 -1.203 1.00 0.00 H new ATOM 0 HB2 SER A 32 6.915 -11.227 -3.422 1.00 0.00 H new ATOM 0 HB3 SER A 32 7.869 -9.821 -3.850 1.00 0.00 H new ATOM 0 HG SER A 32 9.027 -11.834 -4.286 1.00 0.00 H new ATOM 489 N SER A 33 8.112 -7.875 -1.836 1.00 0.00 N ATOM 490 CA SER A 33 8.895 -6.610 -1.638 1.00 0.00 C ATOM 491 C SER A 33 7.906 -5.460 -1.455 1.00 0.00 C ATOM 492 O SER A 33 6.785 -5.558 -1.926 1.00 0.00 O ATOM 493 CB SER A 33 9.768 -6.362 -2.859 1.00 0.00 C ATOM 494 OG SER A 33 10.987 -5.859 -2.324 1.00 0.00 O ATOM 0 H SER A 33 7.163 -7.768 -2.194 1.00 0.00 H new ATOM 0 HA SER A 33 9.536 -6.689 -0.760 1.00 0.00 H new ATOM 0 HB2 SER A 33 9.931 -7.279 -3.425 1.00 0.00 H new ATOM 0 HB3 SER A 33 9.307 -5.646 -3.539 1.00 0.00 H new ATOM 0 HG SER A 33 11.613 -5.673 -3.055 1.00 0.00 H new ATOM 500 N GLY A 34 8.336 -4.410 -0.810 1.00 0.00 N ATOM 501 CA GLY A 34 7.429 -3.243 -0.595 1.00 0.00 C ATOM 502 C GLY A 34 8.143 -1.923 -0.773 1.00 0.00 C ATOM 503 O GLY A 34 9.290 -1.792 -0.389 1.00 0.00 O ATOM 0 H GLY A 34 9.274 -4.308 -0.423 1.00 0.00 H new ATOM 0 HA2 GLY A 34 6.595 -3.300 -1.294 1.00 0.00 H new ATOM 0 HA3 GLY A 34 7.007 -3.293 0.409 1.00 0.00 H new ATOM 507 N TYR A 35 7.458 -0.978 -1.348 1.00 0.00 N ATOM 508 CA TYR A 35 8.064 0.363 -1.556 1.00 0.00 C ATOM 509 C TYR A 35 6.915 1.341 -1.396 1.00 0.00 C ATOM 510 O TYR A 35 5.762 1.040 -1.664 1.00 0.00 O ATOM 511 CB TYR A 35 8.716 0.425 -2.962 1.00 0.00 C ATOM 512 CG TYR A 35 7.823 0.064 -4.144 1.00 0.00 C ATOM 513 CD1 TYR A 35 7.615 -1.256 -4.476 1.00 0.00 C ATOM 514 CD2 TYR A 35 7.250 1.057 -4.911 1.00 0.00 C ATOM 515 CE1 TYR A 35 6.839 -1.576 -5.566 1.00 0.00 C ATOM 516 CE2 TYR A 35 6.475 0.726 -6.001 1.00 0.00 C ATOM 517 CZ TYR A 35 6.273 -0.582 -6.334 1.00 0.00 C ATOM 518 OH TYR A 35 5.506 -0.896 -7.433 1.00 0.00 O ATOM 0 H TYR A 35 6.500 -1.077 -1.684 1.00 0.00 H new ATOM 0 HA TYR A 35 8.860 0.596 -0.849 1.00 0.00 H new ATOM 0 HB2 TYR A 35 9.096 1.435 -3.117 1.00 0.00 H new ATOM 0 HB3 TYR A 35 9.577 -0.244 -2.968 1.00 0.00 H new ATOM 0 HD1 TYR A 35 8.061 -2.040 -3.881 1.00 0.00 H new ATOM 0 HD2 TYR A 35 7.409 2.095 -4.657 1.00 0.00 H new ATOM 0 HE1 TYR A 35 6.673 -2.612 -5.821 1.00 0.00 H new ATOM 0 HE2 TYR A 35 6.024 1.507 -6.596 1.00 0.00 H new ATOM 0 HH TYR A 35 4.669 -1.314 -7.140 1.00 0.00 H new ATOM 528 N CYS A 36 7.253 2.518 -0.963 1.00 0.00 N ATOM 529 CA CYS A 36 6.188 3.520 -0.779 1.00 0.00 C ATOM 530 C CYS A 36 5.940 3.954 -2.238 1.00 0.00 C ATOM 531 O CYS A 36 6.829 4.001 -3.067 1.00 0.00 O ATOM 532 CB CYS A 36 6.770 4.613 0.149 1.00 0.00 C ATOM 533 SG CYS A 36 5.606 5.852 0.754 1.00 0.00 S ATOM 0 H CYS A 36 8.200 2.821 -0.734 1.00 0.00 H new ATOM 0 HA CYS A 36 5.253 3.213 -0.309 1.00 0.00 H new ATOM 0 HB2 CYS A 36 7.226 4.124 1.009 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.569 5.127 -0.386 1.00 0.00 H new ATOM 538 N GLN A 37 4.714 4.252 -2.509 1.00 0.00 N ATOM 539 CA GLN A 37 4.270 4.677 -3.837 1.00 0.00 C ATOM 540 C GLN A 37 3.506 5.993 -3.654 1.00 0.00 C ATOM 541 O GLN A 37 3.105 6.368 -2.566 1.00 0.00 O ATOM 542 CB GLN A 37 3.384 3.559 -4.371 1.00 0.00 C ATOM 543 CG GLN A 37 3.953 2.962 -5.680 1.00 0.00 C ATOM 544 CD GLN A 37 4.154 4.056 -6.723 1.00 0.00 C ATOM 545 OE1 GLN A 37 3.235 4.474 -7.391 1.00 0.00 O ATOM 546 NE2 GLN A 37 5.341 4.560 -6.886 1.00 0.00 N ATOM 0 H GLN A 37 3.964 4.214 -1.819 1.00 0.00 H new ATOM 0 HA GLN A 37 5.082 4.850 -4.544 1.00 0.00 H new ATOM 0 HB2 GLN A 37 3.295 2.774 -3.620 1.00 0.00 H new ATOM 0 HB3 GLN A 37 2.380 3.943 -4.551 1.00 0.00 H new ATOM 0 HG2 GLN A 37 4.902 2.465 -5.478 1.00 0.00 H new ATOM 0 HG3 GLN A 37 3.272 2.203 -6.067 1.00 0.00 H new ATOM 0 HE21 GLN A 37 6.122 4.215 -6.328 1.00 0.00 H new ATOM 0 HE22 GLN A 37 5.491 5.300 -7.571 1.00 0.00 H new ATOM 555 N TRP A 38 3.307 6.670 -4.741 1.00 0.00 N ATOM 556 CA TRP A 38 2.576 7.967 -4.700 1.00 0.00 C ATOM 557 C TRP A 38 2.088 8.217 -6.112 1.00 0.00 C ATOM 558 O TRP A 38 2.885 8.411 -7.011 1.00 0.00 O ATOM 559 CB TRP A 38 3.543 9.110 -4.196 1.00 0.00 C ATOM 560 CG TRP A 38 5.000 8.680 -4.334 1.00 0.00 C ATOM 561 CD1 TRP A 38 5.543 8.084 -5.440 1.00 0.00 C ATOM 562 CD2 TRP A 38 5.972 8.788 -3.380 1.00 0.00 C ATOM 563 NE1 TRP A 38 6.795 7.863 -5.098 1.00 0.00 N ATOM 564 CE2 TRP A 38 7.152 8.245 -3.885 1.00 0.00 C ATOM 565 CE3 TRP A 38 5.964 9.316 -2.091 1.00 0.00 C ATOM 566 CZ2 TRP A 38 8.313 8.227 -3.104 1.00 0.00 C ATOM 567 CZ3 TRP A 38 7.112 9.303 -1.312 1.00 0.00 C ATOM 568 CH2 TRP A 38 8.290 8.760 -1.814 1.00 0.00 C ATOM 0 H TRP A 38 3.621 6.382 -5.668 1.00 0.00 H new ATOM 0 HA TRP A 38 1.734 7.948 -4.009 1.00 0.00 H new ATOM 0 HB2 TRP A 38 3.371 10.020 -4.771 1.00 0.00 H new ATOM 0 HB3 TRP A 38 3.325 9.345 -3.154 1.00 0.00 H new ATOM 0 HD1 TRP A 38 5.057 7.850 -6.376 1.00 0.00 H new ATOM 0 HE1 TRP A 38 7.455 7.420 -5.737 1.00 0.00 H new ATOM 0 HE3 TRP A 38 5.054 9.740 -1.694 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 9.224 7.802 -3.498 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 7.091 9.715 -0.314 1.00 0.00 H new ATOM 0 HH2 TRP A 38 9.184 8.751 -1.208 1.00 0.00 H new ATOM 579 N ALA A 39 0.788 8.194 -6.265 1.00 0.00 N ATOM 580 CA ALA A 39 0.164 8.417 -7.593 1.00 0.00 C ATOM 581 C ALA A 39 -0.828 9.594 -7.567 1.00 0.00 C ATOM 582 O ALA A 39 -0.423 10.737 -7.500 1.00 0.00 O ATOM 583 CB ALA A 39 -0.501 7.116 -7.986 1.00 0.00 C ATOM 0 H ALA A 39 0.126 8.026 -5.508 1.00 0.00 H new ATOM 0 HA ALA A 39 0.916 8.695 -8.332 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -0.976 7.230 -8.960 1.00 0.00 H new ATOM 0 HB2 ALA A 39 0.248 6.326 -8.038 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -1.254 6.854 -7.243 1.00 0.00 H new ATOM 646 N ASN A 44 -0.857 9.246 -1.761 1.00 0.00 N ATOM 647 CA ASN A 44 0.478 8.678 -1.378 1.00 0.00 C ATOM 648 C ASN A 44 0.126 7.462 -0.588 1.00 0.00 C ATOM 649 O ASN A 44 -0.945 7.455 -0.011 1.00 0.00 O ATOM 650 CB ASN A 44 1.232 9.622 -0.460 1.00 0.00 C ATOM 651 CG ASN A 44 2.462 8.952 0.164 1.00 0.00 C ATOM 652 OD1 ASN A 44 3.560 9.130 -0.306 1.00 0.00 O ATOM 653 ND2 ASN A 44 2.353 8.179 1.205 1.00 0.00 N ATOM 0 HA ASN A 44 1.103 8.493 -2.252 1.00 0.00 H new ATOM 0 HB2 ASN A 44 1.544 10.502 -1.022 1.00 0.00 H new ATOM 0 HB3 ASN A 44 0.567 9.968 0.331 1.00 0.00 H new ATOM 0 HD21 ASN A 44 3.183 7.741 1.604 1.00 0.00 H new ATOM 0 HD22 ASN A 44 1.437 8.011 1.622 1.00 0.00 H new ATOM 660 N ALA A 45 1.008 6.503 -0.568 1.00 0.00 N ATOM 661 CA ALA A 45 0.712 5.262 0.191 1.00 0.00 C ATOM 662 C ALA A 45 1.752 4.214 -0.054 1.00 0.00 C ATOM 663 O ALA A 45 2.740 4.461 -0.690 1.00 0.00 O ATOM 664 CB ALA A 45 -0.616 4.706 -0.235 1.00 0.00 C ATOM 0 H ALA A 45 1.912 6.525 -1.040 1.00 0.00 H new ATOM 0 HA ALA A 45 0.701 5.521 1.250 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -0.826 3.796 0.326 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -1.397 5.441 -0.041 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -0.590 4.478 -1.300 1.00 0.00 H new ATOM 670 N CYS A 46 1.509 3.043 0.448 1.00 0.00 N ATOM 671 CA CYS A 46 2.502 1.983 0.221 1.00 0.00 C ATOM 672 C CYS A 46 2.015 1.028 -0.865 1.00 0.00 C ATOM 673 O CYS A 46 0.839 0.727 -1.009 1.00 0.00 O ATOM 674 CB CYS A 46 2.710 1.259 1.536 1.00 0.00 C ATOM 675 SG CYS A 46 4.314 1.483 2.315 1.00 0.00 S ATOM 0 H CYS A 46 0.686 2.783 0.992 1.00 0.00 H new ATOM 0 HA CYS A 46 3.447 2.405 -0.121 1.00 0.00 H new ATOM 0 HB2 CYS A 46 1.940 1.588 2.234 1.00 0.00 H new ATOM 0 HB3 CYS A 46 2.555 0.193 1.369 1.00 0.00 H new ATOM 680 N TRP A 47 2.996 0.577 -1.593 1.00 0.00 N ATOM 681 CA TRP A 47 2.770 -0.363 -2.699 1.00 0.00 C ATOM 682 C TRP A 47 3.578 -1.582 -2.308 1.00 0.00 C ATOM 683 O TRP A 47 4.758 -1.490 -2.011 1.00 0.00 O ATOM 684 CB TRP A 47 3.315 0.173 -4.014 1.00 0.00 C ATOM 685 CG TRP A 47 3.116 -0.871 -5.122 1.00 0.00 C ATOM 686 CD1 TRP A 47 3.765 -2.072 -5.253 1.00 0.00 C ATOM 687 CD2 TRP A 47 2.247 -0.757 -6.157 1.00 0.00 C ATOM 688 NE1 TRP A 47 3.252 -2.596 -6.348 1.00 0.00 N ATOM 689 CE2 TRP A 47 2.333 -1.886 -6.966 1.00 0.00 C ATOM 690 CE3 TRP A 47 1.366 0.267 -6.474 1.00 0.00 C ATOM 691 CZ2 TRP A 47 1.530 -1.996 -8.097 1.00 0.00 C ATOM 692 CZ3 TRP A 47 0.561 0.162 -7.596 1.00 0.00 C ATOM 693 CH2 TRP A 47 0.643 -0.966 -8.406 1.00 0.00 C ATOM 0 H TRP A 47 3.973 0.836 -1.454 1.00 0.00 H new ATOM 0 HA TRP A 47 1.707 -0.553 -2.848 1.00 0.00 H new ATOM 0 HB2 TRP A 47 2.806 1.100 -4.279 1.00 0.00 H new ATOM 0 HB3 TRP A 47 4.374 0.410 -3.910 1.00 0.00 H new ATOM 0 HD1 TRP A 47 4.522 -2.492 -4.607 1.00 0.00 H new ATOM 0 HE1 TRP A 47 3.552 -3.506 -6.698 1.00 0.00 H new ATOM 0 HE3 TRP A 47 1.308 1.144 -5.847 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 1.593 -2.870 -8.729 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -0.130 0.955 -7.842 1.00 0.00 H new ATOM 0 HH2 TRP A 47 0.015 -1.044 -9.281 1.00 0.00 H new ATOM 704 N CYS A 48 2.906 -2.691 -2.350 1.00 0.00 N ATOM 705 CA CYS A 48 3.602 -3.944 -1.994 1.00 0.00 C ATOM 706 C CYS A 48 3.493 -4.687 -3.300 1.00 0.00 C ATOM 707 O CYS A 48 2.512 -4.549 -4.030 1.00 0.00 O ATOM 708 CB CYS A 48 2.860 -4.650 -0.834 1.00 0.00 C ATOM 709 SG CYS A 48 2.833 -3.732 0.717 1.00 0.00 S ATOM 0 H CYS A 48 1.924 -2.783 -2.610 1.00 0.00 H new ATOM 0 HA CYS A 48 4.626 -3.843 -1.635 1.00 0.00 H new ATOM 0 HB2 CYS A 48 1.833 -4.844 -1.143 1.00 0.00 H new ATOM 0 HB3 CYS A 48 3.328 -5.619 -0.658 1.00 0.00 H new ATOM 714 N TYR A 49 4.500 -5.456 -3.590 1.00 0.00 N ATOM 715 CA TYR A 49 4.423 -6.195 -4.858 1.00 0.00 C ATOM 716 C TYR A 49 4.638 -7.632 -4.506 1.00 0.00 C ATOM 717 O TYR A 49 5.316 -8.010 -3.556 1.00 0.00 O ATOM 718 CB TYR A 49 5.468 -5.543 -5.820 1.00 0.00 C ATOM 719 CG TYR A 49 6.861 -6.145 -5.961 1.00 0.00 C ATOM 720 CD1 TYR A 49 7.027 -7.418 -6.473 1.00 0.00 C ATOM 721 CD2 TYR A 49 7.974 -5.409 -5.604 1.00 0.00 C ATOM 722 CE1 TYR A 49 8.290 -7.945 -6.623 1.00 0.00 C ATOM 723 CE2 TYR A 49 9.230 -5.943 -5.757 1.00 0.00 C ATOM 724 CZ TYR A 49 9.394 -7.207 -6.263 1.00 0.00 C ATOM 725 OH TYR A 49 10.669 -7.714 -6.401 1.00 0.00 O ATOM 0 H TYR A 49 5.338 -5.598 -3.026 1.00 0.00 H new ATOM 0 HA TYR A 49 3.472 -6.150 -5.389 1.00 0.00 H new ATOM 0 HB2 TYR A 49 5.023 -5.522 -6.815 1.00 0.00 H new ATOM 0 HB3 TYR A 49 5.594 -4.507 -5.506 1.00 0.00 H new ATOM 0 HD1 TYR A 49 6.163 -8.001 -6.756 1.00 0.00 H new ATOM 0 HD2 TYR A 49 7.856 -4.413 -5.204 1.00 0.00 H new ATOM 0 HE1 TYR A 49 8.414 -8.940 -7.024 1.00 0.00 H new ATOM 0 HE2 TYR A 49 10.096 -5.362 -5.476 1.00 0.00 H new ATOM 0 HH TYR A 49 11.320 -7.048 -6.096 1.00 0.00 H new ATOM 735 N ALA A 50 4.000 -8.388 -5.348 1.00 0.00 N ATOM 736 CA ALA A 50 4.009 -9.866 -5.245 1.00 0.00 C ATOM 737 C ALA A 50 3.567 -10.166 -3.800 1.00 0.00 C ATOM 738 O ALA A 50 4.285 -10.795 -3.045 1.00 0.00 O ATOM 739 CB ALA A 50 5.400 -10.385 -5.517 1.00 0.00 C ATOM 0 H ALA A 50 3.454 -8.027 -6.130 1.00 0.00 H new ATOM 0 HA ALA A 50 3.350 -10.348 -5.967 1.00 0.00 H new ATOM 0 HB1 ALA A 50 5.404 -11.472 -5.441 1.00 0.00 H new ATOM 0 HB2 ALA A 50 5.709 -10.091 -6.520 1.00 0.00 H new ATOM 0 HB3 ALA A 50 6.093 -9.967 -4.787 1.00 0.00 H new ATOM 745 N LEU A 51 2.400 -9.690 -3.452 1.00 0.00 N ATOM 746 CA LEU A 51 1.857 -9.915 -2.090 1.00 0.00 C ATOM 747 C LEU A 51 1.550 -11.433 -1.960 1.00 0.00 C ATOM 748 O LEU A 51 1.411 -12.074 -2.977 1.00 0.00 O ATOM 749 CB LEU A 51 0.572 -9.115 -1.995 1.00 0.00 C ATOM 750 CG LEU A 51 0.656 -7.671 -1.539 1.00 0.00 C ATOM 751 CD1 LEU A 51 1.377 -7.586 -0.214 1.00 0.00 C ATOM 752 CD2 LEU A 51 1.299 -6.891 -2.662 1.00 0.00 C ATOM 0 H LEU A 51 1.795 -9.147 -4.068 1.00 0.00 H new ATOM 0 HA LEU A 51 2.548 -9.612 -1.304 1.00 0.00 H new ATOM 0 HB2 LEU A 51 0.100 -9.126 -2.977 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -0.097 -9.640 -1.314 1.00 0.00 H new ATOM 0 HG LEU A 51 -0.323 -7.232 -1.346 1.00 0.00 H new ATOM 0 HD11 LEU A 51 1.432 -6.545 0.104 1.00 0.00 H new ATOM 0 HD12 LEU A 51 0.835 -8.166 0.533 1.00 0.00 H new ATOM 0 HD13 LEU A 51 2.385 -7.986 -0.322 1.00 0.00 H new ATOM 0 HD21 LEU A 51 1.380 -5.842 -2.377 1.00 0.00 H new ATOM 0 HD22 LEU A 51 2.293 -7.291 -2.860 1.00 0.00 H new ATOM 0 HD23 LEU A 51 0.688 -6.976 -3.561 1.00 0.00 H new ATOM 764 N PRO A 52 1.407 -12.001 -0.785 1.00 0.00 N ATOM 765 CA PRO A 52 1.236 -13.482 -0.608 1.00 0.00 C ATOM 766 C PRO A 52 -0.202 -13.972 -0.866 1.00 0.00 C ATOM 767 O PRO A 52 -0.691 -14.921 -0.286 1.00 0.00 O ATOM 768 CB PRO A 52 1.669 -13.702 0.801 1.00 0.00 C ATOM 769 CG PRO A 52 1.040 -12.427 1.491 1.00 0.00 C ATOM 770 CD PRO A 52 1.398 -11.279 0.513 1.00 0.00 C ATOM 0 HA PRO A 52 1.816 -14.054 -1.332 1.00 0.00 H new ATOM 0 HB2 PRO A 52 1.281 -14.633 1.215 1.00 0.00 H new ATOM 0 HB3 PRO A 52 2.754 -13.737 0.902 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -0.038 -12.528 1.616 1.00 0.00 H new ATOM 0 HG3 PRO A 52 1.461 -12.257 2.482 1.00 0.00 H new ATOM 0 HD2 PRO A 52 0.661 -10.476 0.533 1.00 0.00 H new ATOM 0 HD3 PRO A 52 2.365 -10.830 0.741 1.00 0.00 H new ATOM 778 N ASP A 53 -0.786 -13.235 -1.756 1.00 0.00 N ATOM 779 CA ASP A 53 -2.172 -13.352 -2.301 1.00 0.00 C ATOM 780 C ASP A 53 -3.319 -13.215 -1.306 1.00 0.00 C ATOM 781 O ASP A 53 -4.459 -13.064 -1.705 1.00 0.00 O ATOM 782 CB ASP A 53 -2.380 -14.694 -3.060 1.00 0.00 C ATOM 783 CG ASP A 53 -2.274 -14.482 -4.572 1.00 0.00 C ATOM 784 OD1 ASP A 53 -2.494 -13.393 -5.088 1.00 0.00 O ATOM 785 OD2 ASP A 53 -1.956 -15.477 -5.188 1.00 0.00 O ATOM 0 H ASP A 53 -0.290 -12.453 -2.183 1.00 0.00 H new ATOM 0 HA ASP A 53 -2.224 -12.486 -2.961 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -1.634 -15.420 -2.736 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -3.357 -15.109 -2.814 1.00 0.00 H new ATOM 790 N ASN A 54 -3.001 -13.268 -0.049 1.00 0.00 N ATOM 791 CA ASN A 54 -4.053 -13.139 1.011 1.00 0.00 C ATOM 792 C ASN A 54 -4.101 -11.712 1.574 1.00 0.00 C ATOM 793 O ASN A 54 -4.573 -11.479 2.670 1.00 0.00 O ATOM 794 CB ASN A 54 -3.737 -14.151 2.122 1.00 0.00 C ATOM 795 CG ASN A 54 -2.344 -13.875 2.699 1.00 0.00 C ATOM 796 OD1 ASN A 54 -2.101 -12.910 3.394 1.00 0.00 O ATOM 797 ND2 ASN A 54 -1.384 -14.701 2.426 1.00 0.00 N ATOM 0 H ASN A 54 -2.052 -13.396 0.301 1.00 0.00 H new ATOM 0 HA ASN A 54 -5.034 -13.346 0.582 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -4.486 -14.084 2.911 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -3.781 -15.165 1.725 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -0.447 -14.534 2.793 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -1.565 -15.519 1.844 1.00 0.00 H new ATOM 804 N VAL A 55 -3.622 -10.794 0.784 1.00 0.00 N ATOM 805 CA VAL A 55 -3.604 -9.361 1.203 1.00 0.00 C ATOM 806 C VAL A 55 -4.570 -8.599 0.265 1.00 0.00 C ATOM 807 O VAL A 55 -4.228 -8.274 -0.862 1.00 0.00 O ATOM 808 CB VAL A 55 -2.151 -8.834 1.100 1.00 0.00 C ATOM 809 CG1 VAL A 55 -2.076 -7.400 1.576 1.00 0.00 C ATOM 810 CG2 VAL A 55 -1.301 -9.715 1.981 1.00 0.00 C ATOM 0 H VAL A 55 -3.238 -10.974 -0.144 1.00 0.00 H new ATOM 0 HA VAL A 55 -3.930 -9.224 2.234 1.00 0.00 H new ATOM 0 HB VAL A 55 -1.803 -8.859 0.067 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -1.049 -7.044 1.498 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -2.724 -6.777 0.959 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -2.401 -7.344 2.615 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -0.265 -9.380 1.940 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -1.660 -9.657 3.008 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -1.363 -10.746 1.633 1.00 0.00 H new ATOM 820 N PRO A 56 -5.770 -8.354 0.748 1.00 0.00 N ATOM 821 CA PRO A 56 -6.760 -7.536 0.006 1.00 0.00 C ATOM 822 C PRO A 56 -6.205 -6.104 -0.113 1.00 0.00 C ATOM 823 O PRO A 56 -6.244 -5.347 0.831 1.00 0.00 O ATOM 824 CB PRO A 56 -8.068 -7.624 0.819 1.00 0.00 C ATOM 825 CG PRO A 56 -7.731 -8.367 2.152 1.00 0.00 C ATOM 826 CD PRO A 56 -6.278 -8.852 2.063 1.00 0.00 C ATOM 0 HA PRO A 56 -6.952 -7.879 -1.010 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -8.463 -6.629 1.022 1.00 0.00 H new ATOM 0 HB3 PRO A 56 -8.833 -8.163 0.260 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -7.860 -7.700 3.004 1.00 0.00 H new ATOM 0 HG3 PRO A 56 -8.407 -9.209 2.301 1.00 0.00 H new ATOM 0 HD2 PRO A 56 -5.682 -8.460 2.888 1.00 0.00 H new ATOM 0 HD3 PRO A 56 -6.223 -9.939 2.119 1.00 0.00 H new ATOM 834 N ILE A 57 -5.695 -5.783 -1.267 1.00 0.00 N ATOM 835 CA ILE A 57 -5.120 -4.434 -1.554 1.00 0.00 C ATOM 836 C ILE A 57 -6.273 -3.444 -1.876 1.00 0.00 C ATOM 837 O ILE A 57 -7.439 -3.752 -1.692 1.00 0.00 O ATOM 838 CB ILE A 57 -4.125 -4.606 -2.764 1.00 0.00 C ATOM 839 CG1 ILE A 57 -4.896 -4.830 -4.071 1.00 0.00 C ATOM 840 CG2 ILE A 57 -3.070 -5.664 -2.508 1.00 0.00 C ATOM 841 CD1 ILE A 57 -5.875 -5.981 -4.057 1.00 0.00 C ATOM 0 H ILE A 57 -5.650 -6.426 -2.058 1.00 0.00 H new ATOM 0 HA ILE A 57 -4.579 -4.025 -0.700 1.00 0.00 H new ATOM 0 HB ILE A 57 -3.570 -3.674 -2.871 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -5.439 -3.917 -4.314 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -4.177 -4.996 -4.873 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -2.413 -5.740 -3.374 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -2.484 -5.389 -1.631 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -3.553 -6.625 -2.334 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -6.366 -6.053 -5.027 1.00 0.00 H new ATOM 0 HD12 ILE A 57 -5.342 -6.909 -3.851 1.00 0.00 H new ATOM 0 HD13 ILE A 57 -6.624 -5.813 -3.283 1.00 0.00 H new ATOM 853 N ARG A 58 -5.927 -2.264 -2.321 1.00 0.00 N ATOM 854 CA ARG A 58 -7.037 -1.309 -2.641 1.00 0.00 C ATOM 855 C ARG A 58 -6.798 -0.548 -3.938 1.00 0.00 C ATOM 856 O ARG A 58 -5.734 0.006 -4.145 1.00 0.00 O ATOM 857 CB ARG A 58 -7.207 -0.333 -1.456 1.00 0.00 C ATOM 858 CG ARG A 58 -6.120 0.681 -1.284 1.00 0.00 C ATOM 859 CD ARG A 58 -6.375 1.946 -2.166 1.00 0.00 C ATOM 860 NE ARG A 58 -6.273 3.177 -1.271 1.00 0.00 N ATOM 861 CZ ARG A 58 -6.827 4.338 -1.548 1.00 0.00 C ATOM 862 NH1 ARG A 58 -7.463 4.466 -2.670 1.00 0.00 N ATOM 863 NH2 ARG A 58 -6.728 5.343 -0.712 1.00 0.00 N ATOM 0 H ARG A 58 -4.976 -1.928 -2.472 1.00 0.00 H new ATOM 0 HA ARG A 58 -7.951 -1.883 -2.791 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -8.153 0.194 -1.577 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -7.282 -0.916 -0.538 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -6.056 0.973 -0.236 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -5.161 0.237 -1.551 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -5.644 2.001 -2.973 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -7.360 1.894 -2.630 1.00 0.00 H new ATOM 0 HE ARG A 58 -5.742 3.095 -0.404 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -7.525 3.677 -3.314 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -7.902 5.355 -2.909 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -6.217 5.230 0.164 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -7.162 6.238 -0.937 1.00 0.00 H new ATOM 877 N VAL A 59 -7.816 -0.562 -4.765 1.00 0.00 N ATOM 878 CA VAL A 59 -7.766 0.138 -6.091 1.00 0.00 C ATOM 879 C VAL A 59 -9.157 0.694 -6.582 1.00 0.00 C ATOM 880 O VAL A 59 -9.634 0.301 -7.623 1.00 0.00 O ATOM 881 CB VAL A 59 -7.180 -0.870 -7.123 1.00 0.00 C ATOM 882 CG1 VAL A 59 -5.707 -1.092 -6.853 1.00 0.00 C ATOM 883 CG2 VAL A 59 -7.923 -2.176 -6.961 1.00 0.00 C ATOM 0 H VAL A 59 -8.697 -1.038 -4.574 1.00 0.00 H new ATOM 0 HA VAL A 59 -7.139 1.023 -5.986 1.00 0.00 H new ATOM 0 HB VAL A 59 -7.292 -0.482 -8.135 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -5.306 -1.798 -7.580 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -5.175 -0.144 -6.937 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -5.578 -1.493 -5.848 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -7.535 -2.906 -7.672 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -7.786 -2.549 -5.946 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -8.985 -2.016 -7.148 1.00 0.00 H new ATOM 893 N PRO A 60 -9.798 1.578 -5.852 1.00 0.00 N ATOM 894 CA PRO A 60 -11.143 2.114 -6.240 1.00 0.00 C ATOM 895 C PRO A 60 -11.140 3.486 -6.936 1.00 0.00 C ATOM 896 O PRO A 60 -11.602 3.685 -8.043 1.00 0.00 O ATOM 897 CB PRO A 60 -11.877 2.137 -4.921 1.00 0.00 C ATOM 898 CG PRO A 60 -10.737 2.391 -3.840 1.00 0.00 C ATOM 899 CD PRO A 60 -9.369 2.132 -4.555 1.00 0.00 C ATOM 0 HA PRO A 60 -11.609 1.495 -7.007 1.00 0.00 H new ATOM 0 HB2 PRO A 60 -12.629 2.925 -4.898 1.00 0.00 H new ATOM 0 HB3 PRO A 60 -12.396 1.196 -4.738 1.00 0.00 H new ATOM 0 HG2 PRO A 60 -10.787 3.411 -3.458 1.00 0.00 H new ATOM 0 HG3 PRO A 60 -10.859 1.725 -2.986 1.00 0.00 H new ATOM 0 HD2 PRO A 60 -8.792 3.049 -4.674 1.00 0.00 H new ATOM 0 HD3 PRO A 60 -8.745 1.432 -3.999 1.00 0.00 H new ATOM 907 N GLY A 61 -10.581 4.399 -6.202 1.00 0.00 N ATOM 908 CA GLY A 61 -10.450 5.830 -6.631 1.00 0.00 C ATOM 909 C GLY A 61 -10.549 6.715 -5.398 1.00 0.00 C ATOM 910 O GLY A 61 -9.905 7.730 -5.262 1.00 0.00 O ATOM 0 H GLY A 61 -10.190 4.211 -5.279 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -9.497 5.988 -7.135 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -11.234 6.085 -7.344 1.00 0.00 H new ATOM 914 N LYS A 62 -11.386 6.282 -4.515 1.00 0.00 N ATOM 915 CA LYS A 62 -11.611 7.005 -3.240 1.00 0.00 C ATOM 916 C LYS A 62 -11.640 5.936 -2.145 1.00 0.00 C ATOM 917 O LYS A 62 -12.411 4.996 -2.219 1.00 0.00 O ATOM 918 CB LYS A 62 -12.955 7.786 -3.348 1.00 0.00 C ATOM 919 CG LYS A 62 -12.657 9.266 -3.752 1.00 0.00 C ATOM 920 CD LYS A 62 -12.268 10.043 -2.460 1.00 0.00 C ATOM 921 CE LYS A 62 -11.857 11.489 -2.763 1.00 0.00 C ATOM 922 NZ LYS A 62 -12.993 12.231 -3.384 1.00 0.00 N ATOM 0 H LYS A 62 -11.941 5.433 -4.623 1.00 0.00 H new ATOM 0 HA LYS A 62 -10.834 7.734 -3.012 1.00 0.00 H new ATOM 0 HB2 LYS A 62 -13.603 7.318 -4.089 1.00 0.00 H new ATOM 0 HB3 LYS A 62 -13.485 7.756 -2.396 1.00 0.00 H new ATOM 0 HG2 LYS A 62 -11.848 9.307 -4.481 1.00 0.00 H new ATOM 0 HG3 LYS A 62 -13.531 9.718 -4.221 1.00 0.00 H new ATOM 0 HD2 LYS A 62 -13.111 10.043 -1.769 1.00 0.00 H new ATOM 0 HD3 LYS A 62 -11.446 9.529 -1.961 1.00 0.00 H new ATOM 0 HE2 LYS A 62 -11.548 11.987 -1.844 1.00 0.00 H new ATOM 0 HE3 LYS A 62 -10.998 11.497 -3.434 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 -12.749 13.239 -3.460 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 -13.181 11.848 -4.333 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 -13.842 12.124 -2.793 1.00 0.00 H new ATOM 936 N CYS A 63 -10.798 6.108 -1.163 1.00 0.00 N ATOM 937 CA CYS A 63 -10.735 5.129 -0.032 1.00 0.00 C ATOM 938 C CYS A 63 -12.054 5.321 0.724 1.00 0.00 C ATOM 939 O CYS A 63 -12.694 6.352 0.599 1.00 0.00 O ATOM 940 CB CYS A 63 -9.524 5.501 0.812 1.00 0.00 C ATOM 941 SG CYS A 63 -9.642 5.532 2.616 1.00 0.00 S ATOM 0 H CYS A 63 -10.145 6.889 -1.092 1.00 0.00 H new ATOM 0 HA CYS A 63 -10.626 4.086 -0.330 1.00 0.00 H new ATOM 0 HB2 CYS A 63 -8.725 4.806 0.553 1.00 0.00 H new ATOM 0 HB3 CYS A 63 -9.201 6.492 0.493 1.00 0.00 H new ATOM 946 N HIS A 64 -12.446 4.332 1.482 1.00 0.00 N ATOM 947 CA HIS A 64 -13.725 4.460 2.239 1.00 0.00 C ATOM 948 C HIS A 64 -13.827 3.362 3.313 1.00 0.00 C ATOM 949 O HIS A 64 -12.913 3.326 4.115 1.00 0.00 O ATOM 950 CB HIS A 64 -14.893 4.373 1.219 1.00 0.00 C ATOM 951 CG HIS A 64 -14.614 3.163 0.321 1.00 0.00 C ATOM 952 ND1 HIS A 64 -14.514 1.936 0.741 1.00 0.00 N ATOM 953 CD2 HIS A 64 -14.402 3.103 -1.041 1.00 0.00 C ATOM 954 CE1 HIS A 64 -14.259 1.119 -0.237 1.00 0.00 C ATOM 955 NE2 HIS A 64 -14.193 1.839 -1.318 1.00 0.00 N ATOM 956 OXT HIS A 64 -14.795 2.619 3.280 1.00 0.00 O ATOM 0 H HIS A 64 -11.944 3.453 1.609 1.00 0.00 H new ATOM 0 HA HIS A 64 -13.769 5.416 2.761 1.00 0.00 H new ATOM 0 HB2 HIS A 64 -15.847 4.259 1.734 1.00 0.00 H new ATOM 0 HB3 HIS A 64 -14.957 5.286 0.627 1.00 0.00 H new ATOM 0 HD1 HIS A 64 -14.622 1.651 1.714 1.00 0.00 H new ATOM 0 HD2 HIS A 64 -14.407 3.929 -1.737 1.00 0.00 H new ATOM 0 HE1 HIS A 64 -14.127 0.049 -0.166 1.00 0.00 H new