USER MOD reduce.3.24.130724 H: found=0, std=0, add=469, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 469 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 1 ALA N :NH3+ -168:sc= -0.0291 (180deg=-0.2) USER MOD Set 1.2: A 56 ASN : amide:sc= -1.96! K(o=-2!,f=-0.12) USER MOD Set 2.1: A 31 ASN : amide:sc= -10.5! C(o=-21!,f=-11!) USER MOD Set 2.2: A 34 LYS NZ :NH3+ -159:sc= -11! (180deg=-2.92!) USER MOD Set 3.1: A 21 SER OG : rot 180:sc= 0 USER MOD Set 3.2: A 22 SER OG : rot -102:sc= -0.237! USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ -106:sc= -6.97! (180deg=-11!) USER MOD Single : A 10 HIS : no HE2:sc= -4.37! C(o=-4.4!,f=-7.4!) USER MOD Single : A 11 ASN : amide:sc=-0.00323 X(o=-0.0032,f=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -11! C(o=-11!,f=-4.7!) USER MOD Single : A 29 THR OG1 : rot 79:sc= 1.31 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 GLN : amide:sc= -5.88! C(o=-5.9!,f=-3.2!) USER MOD Single : A 43 THR OG1 : rot 177:sc= -0.924 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 ASN : amide:sc= -5.32! C(o=-5.3!,f=-4.6!) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -7.497 8.489 7.462 1.00 0.00 N ATOM 2 CA ALA A 1 -6.198 9.173 7.716 1.00 0.00 C ATOM 3 C ALA A 1 -5.047 8.247 7.318 1.00 0.00 C ATOM 4 O ALA A 1 -3.993 8.691 6.910 1.00 0.00 O ATOM 5 CB ALA A 1 -6.085 9.515 9.204 1.00 0.00 C ATOM 0 H1 ALA A 1 -8.272 9.178 7.536 1.00 0.00 H new ATOM 0 H2 ALA A 1 -7.491 8.076 6.507 1.00 0.00 H new ATOM 0 H3 ALA A 1 -7.635 7.735 8.165 1.00 0.00 H new ATOM 0 HA ALA A 1 -6.148 10.089 7.127 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -5.135 10.015 9.391 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -6.905 10.174 9.489 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -6.135 8.599 9.793 1.00 0.00 H new ATOM 13 N ARG A 2 -5.241 6.961 7.432 1.00 0.00 N ATOM 14 CA ARG A 2 -4.158 6.007 7.059 1.00 0.00 C ATOM 15 C ARG A 2 -4.752 4.841 6.267 1.00 0.00 C ATOM 16 O ARG A 2 -5.935 4.570 6.337 1.00 0.00 O ATOM 17 CB ARG A 2 -3.492 5.468 8.327 1.00 0.00 C ATOM 18 CG ARG A 2 -4.492 4.614 9.108 1.00 0.00 C ATOM 19 CD ARG A 2 -3.884 4.225 10.455 1.00 0.00 C ATOM 20 NE ARG A 2 -4.804 3.297 11.170 1.00 0.00 N ATOM 21 CZ ARG A 2 -5.846 3.768 11.801 1.00 0.00 C ATOM 22 NH1 ARG A 2 -6.080 5.052 11.806 1.00 0.00 N ATOM 23 NH2 ARG A 2 -6.651 2.955 12.428 1.00 0.00 N ATOM 0 H ARG A 2 -6.103 6.530 7.767 1.00 0.00 H new ATOM 0 HA ARG A 2 -3.418 6.524 6.448 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -2.617 4.873 8.066 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -3.143 6.294 8.946 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -5.418 5.168 9.261 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -4.746 3.720 8.539 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -2.916 3.748 10.304 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -3.710 5.116 11.058 1.00 0.00 H new ATOM 0 HE ARG A 2 -4.620 2.294 11.167 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -5.449 5.687 11.317 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -6.894 5.420 12.299 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -6.466 1.952 12.425 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -7.465 3.323 12.921 1.00 0.00 H new ATOM 37 N ASP A 3 -3.940 4.144 5.520 1.00 0.00 N ATOM 38 CA ASP A 3 -4.457 2.993 4.732 1.00 0.00 C ATOM 39 C ASP A 3 -4.108 1.692 5.457 1.00 0.00 C ATOM 40 O ASP A 3 -3.110 1.608 6.148 1.00 0.00 O ATOM 41 CB ASP A 3 -3.824 2.992 3.342 1.00 0.00 C ATOM 42 CG ASP A 3 -4.266 4.241 2.577 1.00 0.00 C ATOM 43 OD1 ASP A 3 -5.210 4.877 3.017 1.00 0.00 O ATOM 44 OD2 ASP A 3 -3.655 4.538 1.565 1.00 0.00 O ATOM 0 H ASP A 3 -2.941 4.323 5.422 1.00 0.00 H new ATOM 0 HA ASP A 3 -5.539 3.078 4.630 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -2.737 2.970 3.426 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -4.120 2.096 2.797 1.00 0.00 H new ATOM 49 N ALA A 4 -4.921 0.681 5.316 1.00 0.00 N ATOM 50 CA ALA A 4 -4.637 -0.601 6.013 1.00 0.00 C ATOM 51 C ALA A 4 -3.982 -1.602 5.057 1.00 0.00 C ATOM 52 O ALA A 4 -2.845 -1.991 5.237 1.00 0.00 O ATOM 53 CB ALA A 4 -5.946 -1.191 6.543 1.00 0.00 C ATOM 0 H ALA A 4 -5.768 0.689 4.748 1.00 0.00 H new ATOM 0 HA ALA A 4 -3.953 -0.405 6.839 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -5.740 -2.131 7.055 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.404 -0.491 7.241 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.627 -1.372 5.711 1.00 0.00 H new ATOM 59 N TYR A 5 -4.693 -2.035 4.055 1.00 0.00 N ATOM 60 CA TYR A 5 -4.112 -3.028 3.104 1.00 0.00 C ATOM 61 C TYR A 5 -3.643 -2.320 1.834 1.00 0.00 C ATOM 62 O TYR A 5 -3.133 -2.943 0.922 1.00 0.00 O ATOM 63 CB TYR A 5 -5.185 -4.050 2.729 1.00 0.00 C ATOM 64 CG TYR A 5 -5.937 -4.463 3.968 1.00 0.00 C ATOM 65 CD1 TYR A 5 -5.449 -5.498 4.773 1.00 0.00 C ATOM 66 CD2 TYR A 5 -7.125 -3.809 4.307 1.00 0.00 C ATOM 67 CE1 TYR A 5 -6.154 -5.880 5.922 1.00 0.00 C ATOM 68 CE2 TYR A 5 -7.829 -4.190 5.455 1.00 0.00 C ATOM 69 CZ TYR A 5 -7.343 -5.225 6.263 1.00 0.00 C ATOM 70 OH TYR A 5 -8.037 -5.601 7.395 1.00 0.00 O ATOM 0 H TYR A 5 -5.650 -1.746 3.852 1.00 0.00 H new ATOM 0 HA TYR A 5 -3.266 -3.525 3.578 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -5.872 -3.621 1.999 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -4.726 -4.921 2.262 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -4.531 -6.002 4.509 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -7.499 -3.010 3.684 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -5.780 -6.680 6.544 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -8.747 -3.686 5.718 1.00 0.00 H new ATOM 0 HH TYR A 5 -8.839 -5.045 7.487 1.00 0.00 H new ATOM 80 N ILE A 6 -3.824 -1.029 1.757 1.00 0.00 N ATOM 81 CA ILE A 6 -3.407 -0.290 0.535 1.00 0.00 C ATOM 82 C ILE A 6 -2.224 0.625 0.857 1.00 0.00 C ATOM 83 O ILE A 6 -2.221 1.333 1.844 1.00 0.00 O ATOM 84 CB ILE A 6 -4.584 0.551 0.041 1.00 0.00 C ATOM 85 CG1 ILE A 6 -5.807 -0.349 -0.138 1.00 0.00 C ATOM 86 CG2 ILE A 6 -4.236 1.190 -1.301 1.00 0.00 C ATOM 87 CD1 ILE A 6 -6.996 0.499 -0.585 1.00 0.00 C ATOM 0 H ILE A 6 -4.243 -0.456 2.489 1.00 0.00 H new ATOM 0 HA ILE A 6 -3.106 -0.999 -0.236 1.00 0.00 H new ATOM 0 HB ILE A 6 -4.799 1.332 0.771 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -5.599 -1.122 -0.877 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -6.039 -0.857 0.798 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -5.078 1.788 -1.648 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -3.361 1.829 -1.184 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -4.020 0.409 -2.031 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -7.870 -0.139 -0.714 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -7.207 1.256 0.170 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -6.760 0.986 -1.531 1.00 0.00 H new ATOM 99 N ALA A 7 -1.218 0.613 0.025 1.00 0.00 N ATOM 100 CA ALA A 7 -0.034 1.478 0.270 1.00 0.00 C ATOM 101 C ALA A 7 -0.049 2.655 -0.707 1.00 0.00 C ATOM 102 O ALA A 7 0.730 3.581 -0.591 1.00 0.00 O ATOM 103 CB ALA A 7 1.240 0.660 0.061 1.00 0.00 C ATOM 0 H ALA A 7 -1.167 0.038 -0.816 1.00 0.00 H new ATOM 0 HA ALA A 7 -0.064 1.856 1.292 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.111 1.291 0.240 1.00 0.00 H new ATOM 0 HB2 ALA A 7 1.251 -0.180 0.756 1.00 0.00 H new ATOM 0 HB3 ALA A 7 1.268 0.285 -0.962 1.00 0.00 H new ATOM 109 N LYS A 8 -0.929 2.620 -1.672 1.00 0.00 N ATOM 110 CA LYS A 8 -1.004 3.726 -2.669 1.00 0.00 C ATOM 111 C LYS A 8 -2.350 4.441 -2.529 1.00 0.00 C ATOM 112 O LYS A 8 -3.255 3.948 -1.886 1.00 0.00 O ATOM 113 CB LYS A 8 -0.877 3.165 -4.094 1.00 0.00 C ATOM 114 CG LYS A 8 -0.566 1.661 -4.063 1.00 0.00 C ATOM 115 CD LYS A 8 0.887 1.451 -3.636 1.00 0.00 C ATOM 116 CE LYS A 8 1.800 1.601 -4.855 1.00 0.00 C ATOM 117 NZ LYS A 8 3.054 2.299 -4.453 1.00 0.00 N ATOM 0 H LYS A 8 -1.603 1.868 -1.813 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.188 4.425 -2.486 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.803 3.338 -4.642 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.087 3.693 -4.628 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -1.237 1.154 -3.370 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.734 1.223 -5.047 1.00 0.00 H new ATOM 0 HD2 LYS A 8 1.161 2.177 -2.870 1.00 0.00 H new ATOM 0 HD3 LYS A 8 1.009 0.461 -3.196 1.00 0.00 H new ATOM 0 HE2 LYS A 8 2.034 0.621 -5.271 1.00 0.00 H new ATOM 0 HE3 LYS A 8 1.291 2.165 -5.637 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 3.037 3.276 -4.810 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 3.127 2.311 -3.416 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 3.873 1.798 -4.852 1.00 0.00 H new ATOM 131 N PRO A 9 -2.481 5.596 -3.127 1.00 0.00 N ATOM 132 CA PRO A 9 -3.739 6.391 -3.069 1.00 0.00 C ATOM 133 C PRO A 9 -4.825 5.835 -3.995 1.00 0.00 C ATOM 134 O PRO A 9 -5.896 5.467 -3.556 1.00 0.00 O ATOM 135 CB PRO A 9 -3.307 7.783 -3.529 1.00 0.00 C ATOM 136 CG PRO A 9 -2.121 7.559 -4.407 1.00 0.00 C ATOM 137 CD PRO A 9 -1.444 6.273 -3.925 1.00 0.00 C ATOM 0 HA PRO A 9 -4.180 6.376 -2.072 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -4.109 8.284 -4.072 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.053 8.417 -2.679 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.425 7.467 -5.450 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -1.433 8.402 -4.348 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -1.120 5.656 -4.763 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -0.559 6.489 -3.327 1.00 0.00 H new ATOM 145 N HIS A 10 -4.557 5.774 -5.271 1.00 0.00 N ATOM 146 CA HIS A 10 -5.575 5.246 -6.222 1.00 0.00 C ATOM 147 C HIS A 10 -5.212 3.817 -6.628 1.00 0.00 C ATOM 148 O HIS A 10 -5.946 3.160 -7.338 1.00 0.00 O ATOM 149 CB HIS A 10 -5.616 6.134 -7.467 1.00 0.00 C ATOM 150 CG HIS A 10 -6.061 7.518 -7.083 1.00 0.00 C ATOM 151 ND1 HIS A 10 -5.162 8.509 -6.712 1.00 0.00 N ATOM 152 CD2 HIS A 10 -7.306 8.093 -7.006 1.00 0.00 C ATOM 153 CE1 HIS A 10 -5.873 9.617 -6.432 1.00 0.00 C ATOM 154 NE2 HIS A 10 -7.181 9.415 -6.595 1.00 0.00 N ATOM 0 H HIS A 10 -3.677 6.067 -5.696 1.00 0.00 H new ATOM 0 HA HIS A 10 -6.553 5.246 -5.740 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -4.630 6.173 -7.931 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -6.299 5.713 -8.205 1.00 0.00 H new ATOM 0 HD1 HIS A 10 -4.148 8.415 -6.661 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -8.238 7.595 -7.230 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -5.438 10.553 -6.115 1.00 0.00 H new ATOM 163 N ASN A 11 -4.080 3.335 -6.187 1.00 0.00 N ATOM 164 CA ASN A 11 -3.658 1.952 -6.550 1.00 0.00 C ATOM 165 C ASN A 11 -3.451 1.126 -5.277 1.00 0.00 C ATOM 166 O ASN A 11 -3.310 1.660 -4.195 1.00 0.00 O ATOM 167 CB ASN A 11 -2.351 2.020 -7.343 1.00 0.00 C ATOM 168 CG ASN A 11 -2.567 2.860 -8.601 1.00 0.00 C ATOM 169 OD1 ASN A 11 -2.963 2.347 -9.629 1.00 0.00 O ATOM 170 ND2 ASN A 11 -2.331 4.143 -8.560 1.00 0.00 N ATOM 0 H ASN A 11 -3.428 3.842 -5.589 1.00 0.00 H new ATOM 0 HA ASN A 11 -4.429 1.479 -7.158 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -1.563 2.458 -6.730 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -2.024 1.016 -7.614 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -2.479 4.716 -9.391 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -1.999 4.573 -7.697 1.00 0.00 H new ATOM 177 N CYS A 12 -3.439 -0.176 -5.400 1.00 0.00 N ATOM 178 CA CYS A 12 -3.246 -1.047 -4.204 1.00 0.00 C ATOM 179 C CYS A 12 -2.052 -1.975 -4.435 1.00 0.00 C ATOM 180 O CYS A 12 -1.422 -1.945 -5.474 1.00 0.00 O ATOM 181 CB CYS A 12 -4.507 -1.884 -3.978 1.00 0.00 C ATOM 182 SG CYS A 12 -5.949 -0.793 -3.914 1.00 0.00 S ATOM 0 H CYS A 12 -3.555 -0.675 -6.282 1.00 0.00 H new ATOM 0 HA CYS A 12 -3.058 -0.427 -3.328 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -4.623 -2.611 -4.782 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -4.421 -2.447 -3.048 1.00 0.00 H new ATOM 187 N VAL A 13 -1.735 -2.803 -3.476 1.00 0.00 N ATOM 188 CA VAL A 13 -0.583 -3.732 -3.645 1.00 0.00 C ATOM 189 C VAL A 13 -1.101 -5.110 -4.057 1.00 0.00 C ATOM 190 O VAL A 13 -2.050 -5.622 -3.497 1.00 0.00 O ATOM 191 CB VAL A 13 0.181 -3.847 -2.324 1.00 0.00 C ATOM 192 CG1 VAL A 13 1.396 -4.756 -2.515 1.00 0.00 C ATOM 193 CG2 VAL A 13 0.651 -2.457 -1.889 1.00 0.00 C ATOM 0 H VAL A 13 -2.224 -2.875 -2.584 1.00 0.00 H new ATOM 0 HA VAL A 13 0.085 -3.347 -4.416 1.00 0.00 H new ATOM 0 HB VAL A 13 -0.472 -4.269 -1.560 1.00 0.00 H new ATOM 0 HG11 VAL A 13 1.940 -4.838 -1.574 1.00 0.00 H new ATOM 0 HG12 VAL A 13 1.064 -5.745 -2.830 1.00 0.00 H new ATOM 0 HG13 VAL A 13 2.050 -4.333 -3.277 1.00 0.00 H new ATOM 0 HG21 VAL A 13 1.196 -2.535 -0.948 1.00 0.00 H new ATOM 0 HG22 VAL A 13 1.305 -2.038 -2.654 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -0.213 -1.806 -1.755 1.00 0.00 H new ATOM 203 N TYR A 14 -0.488 -5.712 -5.040 1.00 0.00 N ATOM 204 CA TYR A 14 -0.946 -7.053 -5.499 1.00 0.00 C ATOM 205 C TYR A 14 -0.617 -8.105 -4.439 1.00 0.00 C ATOM 206 O TYR A 14 -1.414 -8.976 -4.149 1.00 0.00 O ATOM 207 CB TYR A 14 -0.243 -7.407 -6.812 1.00 0.00 C ATOM 208 CG TYR A 14 1.202 -7.750 -6.537 1.00 0.00 C ATOM 209 CD1 TYR A 14 2.153 -6.730 -6.423 1.00 0.00 C ATOM 210 CD2 TYR A 14 1.589 -9.089 -6.398 1.00 0.00 C ATOM 211 CE1 TYR A 14 3.493 -7.047 -6.170 1.00 0.00 C ATOM 212 CE2 TYR A 14 2.930 -9.406 -6.145 1.00 0.00 C ATOM 213 CZ TYR A 14 3.881 -8.385 -6.031 1.00 0.00 C ATOM 214 OH TYR A 14 5.202 -8.698 -5.781 1.00 0.00 O ATOM 0 H TYR A 14 0.312 -5.331 -5.546 1.00 0.00 H new ATOM 0 HA TYR A 14 -2.024 -7.032 -5.657 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -0.743 -8.250 -7.288 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -0.302 -6.568 -7.506 1.00 0.00 H new ATOM 0 HD1 TYR A 14 1.853 -5.698 -6.530 1.00 0.00 H new ATOM 0 HD2 TYR A 14 0.855 -9.876 -6.486 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.227 -6.260 -6.082 1.00 0.00 H new ATOM 0 HE2 TYR A 14 3.230 -10.438 -6.038 1.00 0.00 H new ATOM 0 HH TYR A 14 5.300 -9.671 -5.711 1.00 0.00 H new ATOM 224 N GLU A 15 0.549 -8.032 -3.858 1.00 0.00 N ATOM 225 CA GLU A 15 0.927 -9.028 -2.817 1.00 0.00 C ATOM 226 C GLU A 15 2.276 -8.634 -2.214 1.00 0.00 C ATOM 227 O GLU A 15 3.317 -8.896 -2.782 1.00 0.00 O ATOM 228 CB GLU A 15 1.048 -10.415 -3.455 1.00 0.00 C ATOM 229 CG GLU A 15 1.114 -11.480 -2.360 1.00 0.00 C ATOM 230 CD GLU A 15 -0.257 -11.610 -1.693 1.00 0.00 C ATOM 231 OE1 GLU A 15 -1.235 -11.237 -2.319 1.00 0.00 O ATOM 232 OE2 GLU A 15 -0.305 -12.083 -0.570 1.00 0.00 O ATOM 0 H GLU A 15 1.256 -7.325 -4.060 1.00 0.00 H new ATOM 0 HA GLU A 15 0.164 -9.050 -2.039 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.195 -10.602 -4.107 1.00 0.00 H new ATOM 0 HB3 GLU A 15 1.941 -10.463 -4.077 1.00 0.00 H new ATOM 0 HG2 GLU A 15 1.415 -12.437 -2.786 1.00 0.00 H new ATOM 0 HG3 GLU A 15 1.867 -11.210 -1.619 1.00 0.00 H new ATOM 239 N CYS A 16 2.271 -8.010 -1.069 1.00 0.00 N ATOM 240 CA CYS A 16 3.561 -7.612 -0.444 1.00 0.00 C ATOM 241 C CYS A 16 4.290 -8.868 0.033 1.00 0.00 C ATOM 242 O CYS A 16 3.679 -9.814 0.489 1.00 0.00 O ATOM 243 CB CYS A 16 3.295 -6.684 0.745 1.00 0.00 C ATOM 244 SG CYS A 16 4.489 -7.034 2.061 1.00 0.00 S ATOM 0 H CYS A 16 1.434 -7.760 -0.542 1.00 0.00 H new ATOM 0 HA CYS A 16 4.176 -7.085 -1.173 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.376 -5.643 0.433 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.279 -6.828 1.113 1.00 0.00 H new ATOM 249 N PHE A 17 5.592 -8.887 -0.076 1.00 0.00 N ATOM 250 CA PHE A 17 6.365 -10.086 0.361 1.00 0.00 C ATOM 251 C PHE A 17 7.345 -9.674 1.462 1.00 0.00 C ATOM 252 O PHE A 17 7.408 -8.523 1.847 1.00 0.00 O ATOM 253 CB PHE A 17 7.141 -10.655 -0.830 1.00 0.00 C ATOM 254 CG PHE A 17 8.560 -10.142 -0.801 1.00 0.00 C ATOM 255 CD1 PHE A 17 8.857 -8.864 -1.289 1.00 0.00 C ATOM 256 CD2 PHE A 17 9.580 -10.950 -0.285 1.00 0.00 C ATOM 257 CE1 PHE A 17 10.175 -8.393 -1.258 1.00 0.00 C ATOM 258 CE2 PHE A 17 10.897 -10.479 -0.255 1.00 0.00 C ATOM 259 CZ PHE A 17 11.195 -9.202 -0.742 1.00 0.00 C ATOM 0 H PHE A 17 6.154 -8.122 -0.450 1.00 0.00 H new ATOM 0 HA PHE A 17 5.683 -10.846 0.742 1.00 0.00 H new ATOM 0 HB2 PHE A 17 7.137 -11.744 -0.793 1.00 0.00 H new ATOM 0 HB3 PHE A 17 6.658 -10.366 -1.763 1.00 0.00 H new ATOM 0 HD1 PHE A 17 8.070 -8.242 -1.689 1.00 0.00 H new ATOM 0 HD2 PHE A 17 9.350 -11.937 0.090 1.00 0.00 H new ATOM 0 HE1 PHE A 17 10.405 -7.406 -1.632 1.00 0.00 H new ATOM 0 HE2 PHE A 17 11.684 -11.102 0.144 1.00 0.00 H new ATOM 0 HZ PHE A 17 12.212 -8.840 -0.720 1.00 0.00 H new ATOM 269 N ASP A 18 8.102 -10.601 1.980 1.00 0.00 N ATOM 270 CA ASP A 18 9.063 -10.247 3.062 1.00 0.00 C ATOM 271 C ASP A 18 9.793 -8.958 2.689 1.00 0.00 C ATOM 272 O ASP A 18 10.336 -8.829 1.613 1.00 0.00 O ATOM 273 CB ASP A 18 10.080 -11.378 3.234 1.00 0.00 C ATOM 274 CG ASP A 18 9.369 -12.629 3.753 1.00 0.00 C ATOM 275 OD1 ASP A 18 8.231 -12.507 4.176 1.00 0.00 O ATOM 276 OD2 ASP A 18 9.975 -13.688 3.719 1.00 0.00 O ATOM 0 H ASP A 18 8.097 -11.583 1.703 1.00 0.00 H new ATOM 0 HA ASP A 18 8.521 -10.102 3.997 1.00 0.00 H new ATOM 0 HB2 ASP A 18 10.567 -11.592 2.282 1.00 0.00 H new ATOM 0 HB3 ASP A 18 10.862 -11.076 3.931 1.00 0.00 H new ATOM 281 N ALA A 19 9.805 -7.998 3.571 1.00 0.00 N ATOM 282 CA ALA A 19 10.495 -6.716 3.263 1.00 0.00 C ATOM 283 C ALA A 19 11.997 -6.960 3.115 1.00 0.00 C ATOM 284 O ALA A 19 12.658 -6.344 2.301 1.00 0.00 O ATOM 285 CB ALA A 19 10.251 -5.721 4.399 1.00 0.00 C ATOM 0 H ALA A 19 9.367 -8.046 4.491 1.00 0.00 H new ATOM 0 HA ALA A 19 10.102 -6.311 2.331 1.00 0.00 H new ATOM 0 HB1 ALA A 19 10.756 -4.781 4.175 1.00 0.00 H new ATOM 0 HB2 ALA A 19 9.181 -5.542 4.502 1.00 0.00 H new ATOM 0 HB3 ALA A 19 10.642 -6.130 5.331 1.00 0.00 H new ATOM 291 N PHE A 20 12.545 -7.848 3.897 1.00 0.00 N ATOM 292 CA PHE A 20 14.007 -8.122 3.805 1.00 0.00 C ATOM 293 C PHE A 20 14.770 -6.795 3.834 1.00 0.00 C ATOM 294 O PHE A 20 15.967 -6.748 3.634 1.00 0.00 O ATOM 295 CB PHE A 20 14.309 -8.855 2.497 1.00 0.00 C ATOM 296 CG PHE A 20 15.765 -9.254 2.468 1.00 0.00 C ATOM 297 CD1 PHE A 20 16.176 -10.446 3.078 1.00 0.00 C ATOM 298 CD2 PHE A 20 16.704 -8.433 1.833 1.00 0.00 C ATOM 299 CE1 PHE A 20 17.526 -10.816 3.052 1.00 0.00 C ATOM 300 CE2 PHE A 20 18.054 -8.802 1.808 1.00 0.00 C ATOM 301 CZ PHE A 20 18.465 -9.994 2.418 1.00 0.00 C ATOM 0 H PHE A 20 12.044 -8.396 4.596 1.00 0.00 H new ATOM 0 HA PHE A 20 14.317 -8.742 4.646 1.00 0.00 H new ATOM 0 HB2 PHE A 20 13.677 -9.739 2.409 1.00 0.00 H new ATOM 0 HB3 PHE A 20 14.080 -8.213 1.647 1.00 0.00 H new ATOM 0 HD1 PHE A 20 15.452 -11.080 3.568 1.00 0.00 H new ATOM 0 HD2 PHE A 20 16.387 -7.514 1.362 1.00 0.00 H new ATOM 0 HE1 PHE A 20 17.843 -11.736 3.521 1.00 0.00 H new ATOM 0 HE2 PHE A 20 18.778 -8.168 1.319 1.00 0.00 H new ATOM 0 HZ PHE A 20 19.507 -10.279 2.399 1.00 0.00 H new ATOM 311 N SER A 21 14.079 -5.714 4.080 1.00 0.00 N ATOM 312 CA SER A 21 14.745 -4.386 4.121 1.00 0.00 C ATOM 313 C SER A 21 13.677 -3.302 4.260 1.00 0.00 C ATOM 314 O SER A 21 13.719 -2.482 5.156 1.00 0.00 O ATOM 315 CB SER A 21 15.524 -4.173 2.825 1.00 0.00 C ATOM 316 OG SER A 21 15.543 -2.787 2.510 1.00 0.00 O ATOM 0 H SER A 21 13.074 -5.697 4.255 1.00 0.00 H new ATOM 0 HA SER A 21 15.431 -4.338 4.967 1.00 0.00 H new ATOM 0 HB2 SER A 21 16.542 -4.547 2.934 1.00 0.00 H new ATOM 0 HB3 SER A 21 15.063 -4.736 2.013 1.00 0.00 H new ATOM 0 HG SER A 21 16.044 -2.647 1.679 1.00 0.00 H new ATOM 322 N SER A 22 12.715 -3.302 3.376 1.00 0.00 N ATOM 323 CA SER A 22 11.628 -2.283 3.440 1.00 0.00 C ATOM 324 C SER A 22 10.931 -2.202 2.075 1.00 0.00 C ATOM 325 O SER A 22 10.681 -1.134 1.555 1.00 0.00 O ATOM 326 CB SER A 22 12.222 -0.918 3.800 1.00 0.00 C ATOM 327 OG SER A 22 13.558 -0.846 3.318 1.00 0.00 O ATOM 0 H SER A 22 12.635 -3.968 2.608 1.00 0.00 H new ATOM 0 HA SER A 22 10.903 -2.568 4.203 1.00 0.00 H new ATOM 0 HB2 SER A 22 11.622 -0.120 3.362 1.00 0.00 H new ATOM 0 HB3 SER A 22 12.205 -0.774 4.880 1.00 0.00 H new ATOM 0 HG SER A 22 14.182 -0.990 4.060 1.00 0.00 H new ATOM 333 N TYR A 23 10.619 -3.326 1.487 1.00 0.00 N ATOM 334 CA TYR A 23 9.944 -3.303 0.158 1.00 0.00 C ATOM 335 C TYR A 23 8.607 -2.569 0.271 1.00 0.00 C ATOM 336 O TYR A 23 8.325 -1.653 -0.475 1.00 0.00 O ATOM 337 CB TYR A 23 9.693 -4.738 -0.310 1.00 0.00 C ATOM 338 CG TYR A 23 9.056 -4.715 -1.678 1.00 0.00 C ATOM 339 CD1 TYR A 23 9.858 -4.688 -2.824 1.00 0.00 C ATOM 340 CD2 TYR A 23 7.661 -4.721 -1.798 1.00 0.00 C ATOM 341 CE1 TYR A 23 9.266 -4.666 -4.092 1.00 0.00 C ATOM 342 CE2 TYR A 23 7.069 -4.700 -3.067 1.00 0.00 C ATOM 343 CZ TYR A 23 7.871 -4.673 -4.214 1.00 0.00 C ATOM 344 OH TYR A 23 7.287 -4.651 -5.465 1.00 0.00 O ATOM 0 H TYR A 23 10.801 -4.255 1.868 1.00 0.00 H new ATOM 0 HA TYR A 23 10.582 -2.788 -0.560 1.00 0.00 H new ATOM 0 HB2 TYR A 23 10.632 -5.291 -0.343 1.00 0.00 H new ATOM 0 HB3 TYR A 23 9.044 -5.254 0.397 1.00 0.00 H new ATOM 0 HD1 TYR A 23 10.934 -4.684 -2.730 1.00 0.00 H new ATOM 0 HD2 TYR A 23 7.042 -4.742 -0.913 1.00 0.00 H new ATOM 0 HE1 TYR A 23 9.885 -4.644 -4.977 1.00 0.00 H new ATOM 0 HE2 TYR A 23 5.993 -4.705 -3.161 1.00 0.00 H new ATOM 0 HH TYR A 23 6.312 -4.661 -5.371 1.00 0.00 H new ATOM 354 N CYS A 24 7.789 -2.956 1.208 1.00 0.00 N ATOM 355 CA CYS A 24 6.476 -2.274 1.378 1.00 0.00 C ATOM 356 C CYS A 24 6.708 -0.868 1.926 1.00 0.00 C ATOM 357 O CYS A 24 6.202 0.106 1.408 1.00 0.00 O ATOM 358 CB CYS A 24 5.610 -3.068 2.359 1.00 0.00 C ATOM 359 SG CYS A 24 4.030 -2.214 2.606 1.00 0.00 S ATOM 0 H CYS A 24 7.972 -3.715 1.864 1.00 0.00 H new ATOM 0 HA CYS A 24 5.968 -2.213 0.416 1.00 0.00 H new ATOM 0 HB2 CYS A 24 5.435 -4.073 1.974 1.00 0.00 H new ATOM 0 HB3 CYS A 24 6.129 -3.177 3.311 1.00 0.00 H new ATOM 364 N ASN A 25 7.472 -0.763 2.977 1.00 0.00 N ATOM 365 CA ASN A 25 7.743 0.574 3.574 1.00 0.00 C ATOM 366 C ASN A 25 8.411 1.467 2.530 1.00 0.00 C ATOM 367 O ASN A 25 8.138 2.647 2.440 1.00 0.00 O ATOM 368 CB ASN A 25 8.677 0.410 4.773 1.00 0.00 C ATOM 369 CG ASN A 25 8.056 -0.566 5.774 1.00 0.00 C ATOM 370 OD1 ASN A 25 8.545 -0.719 6.875 1.00 0.00 O ATOM 371 ND2 ASN A 25 6.997 -1.246 5.429 1.00 0.00 N ATOM 0 H ASN A 25 7.921 -1.547 3.449 1.00 0.00 H new ATOM 0 HA ASN A 25 6.807 1.029 3.898 1.00 0.00 H new ATOM 0 HB2 ASN A 25 9.648 0.040 4.443 1.00 0.00 H new ATOM 0 HB3 ASN A 25 8.848 1.376 5.249 1.00 0.00 H new ATOM 0 HD21 ASN A 25 6.579 -1.907 6.084 1.00 0.00 H new ATOM 0 HD22 ASN A 25 6.587 -1.117 4.504 1.00 0.00 H new ATOM 378 N GLY A 26 9.287 0.911 1.742 1.00 0.00 N ATOM 379 CA GLY A 26 9.978 1.724 0.704 1.00 0.00 C ATOM 380 C GLY A 26 8.949 2.277 -0.282 1.00 0.00 C ATOM 381 O GLY A 26 8.995 3.431 -0.657 1.00 0.00 O ATOM 0 H GLY A 26 9.555 -0.073 1.772 1.00 0.00 H new ATOM 0 HA2 GLY A 26 10.524 2.543 1.173 1.00 0.00 H new ATOM 0 HA3 GLY A 26 10.710 1.113 0.177 1.00 0.00 H new ATOM 385 N VAL A 27 8.018 1.465 -0.705 1.00 0.00 N ATOM 386 CA VAL A 27 6.989 1.948 -1.668 1.00 0.00 C ATOM 387 C VAL A 27 6.202 3.098 -1.041 1.00 0.00 C ATOM 388 O VAL A 27 5.933 4.099 -1.672 1.00 0.00 O ATOM 389 CB VAL A 27 6.035 0.803 -2.010 1.00 0.00 C ATOM 390 CG1 VAL A 27 4.870 1.340 -2.843 1.00 0.00 C ATOM 391 CG2 VAL A 27 6.785 -0.263 -2.811 1.00 0.00 C ATOM 0 H VAL A 27 7.926 0.488 -0.425 1.00 0.00 H new ATOM 0 HA VAL A 27 7.478 2.298 -2.577 1.00 0.00 H new ATOM 0 HB VAL A 27 5.651 0.364 -1.089 1.00 0.00 H new ATOM 0 HG11 VAL A 27 4.190 0.524 -3.087 1.00 0.00 H new ATOM 0 HG12 VAL A 27 4.335 2.100 -2.273 1.00 0.00 H new ATOM 0 HG13 VAL A 27 5.253 1.780 -3.764 1.00 0.00 H new ATOM 0 HG21 VAL A 27 6.106 -1.080 -3.055 1.00 0.00 H new ATOM 0 HG22 VAL A 27 7.169 0.177 -3.731 1.00 0.00 H new ATOM 0 HG23 VAL A 27 7.615 -0.647 -2.218 1.00 0.00 H new ATOM 401 N CYS A 28 5.833 2.959 0.200 1.00 0.00 N ATOM 402 CA CYS A 28 5.066 4.040 0.878 1.00 0.00 C ATOM 403 C CYS A 28 5.947 5.289 0.993 1.00 0.00 C ATOM 404 O CYS A 28 5.478 6.406 0.907 1.00 0.00 O ATOM 405 CB CYS A 28 4.657 3.567 2.276 1.00 0.00 C ATOM 406 SG CYS A 28 3.168 4.450 2.811 1.00 0.00 S ATOM 0 H CYS A 28 6.030 2.141 0.776 1.00 0.00 H new ATOM 0 HA CYS A 28 4.173 4.279 0.300 1.00 0.00 H new ATOM 0 HB2 CYS A 28 4.470 2.493 2.267 1.00 0.00 H new ATOM 0 HB3 CYS A 28 5.469 3.743 2.982 1.00 0.00 H new ATOM 411 N THR A 29 7.223 5.100 1.196 1.00 0.00 N ATOM 412 CA THR A 29 8.150 6.262 1.330 1.00 0.00 C ATOM 413 C THR A 29 8.163 7.091 0.042 1.00 0.00 C ATOM 414 O THR A 29 8.217 8.305 0.079 1.00 0.00 O ATOM 415 CB THR A 29 9.563 5.752 1.619 1.00 0.00 C ATOM 416 OG1 THR A 29 9.536 4.908 2.761 1.00 0.00 O ATOM 417 CG2 THR A 29 10.493 6.938 1.879 1.00 0.00 C ATOM 0 H THR A 29 7.666 4.185 1.275 1.00 0.00 H new ATOM 0 HA THR A 29 7.806 6.893 2.150 1.00 0.00 H new ATOM 0 HB THR A 29 9.929 5.189 0.760 1.00 0.00 H new ATOM 0 HG1 THR A 29 9.206 4.022 2.505 1.00 0.00 H new ATOM 0 HG21 THR A 29 11.499 6.573 2.085 1.00 0.00 H new ATOM 0 HG22 THR A 29 10.514 7.584 1.001 1.00 0.00 H new ATOM 0 HG23 THR A 29 10.130 7.504 2.737 1.00 0.00 H new ATOM 425 N LYS A 30 8.125 6.455 -1.095 1.00 0.00 N ATOM 426 CA LYS A 30 8.148 7.222 -2.377 1.00 0.00 C ATOM 427 C LYS A 30 6.984 8.213 -2.408 1.00 0.00 C ATOM 428 O LYS A 30 7.070 9.261 -3.016 1.00 0.00 O ATOM 429 CB LYS A 30 8.031 6.261 -3.567 1.00 0.00 C ATOM 430 CG LYS A 30 9.408 5.704 -3.938 1.00 0.00 C ATOM 431 CD LYS A 30 9.829 4.654 -2.913 1.00 0.00 C ATOM 432 CE LYS A 30 11.187 4.078 -3.307 1.00 0.00 C ATOM 433 NZ LYS A 30 12.009 3.859 -2.085 1.00 0.00 N ATOM 0 H LYS A 30 8.079 5.441 -1.195 1.00 0.00 H new ATOM 0 HA LYS A 30 9.090 7.765 -2.446 1.00 0.00 H new ATOM 0 HB2 LYS A 30 7.356 5.443 -3.317 1.00 0.00 H new ATOM 0 HB3 LYS A 30 7.599 6.781 -4.422 1.00 0.00 H new ATOM 0 HG2 LYS A 30 9.376 5.262 -4.934 1.00 0.00 H new ATOM 0 HG3 LYS A 30 10.141 6.510 -3.970 1.00 0.00 H new ATOM 0 HD2 LYS A 30 9.885 5.101 -1.920 1.00 0.00 H new ATOM 0 HD3 LYS A 30 9.085 3.859 -2.863 1.00 0.00 H new ATOM 0 HE2 LYS A 30 11.053 3.137 -3.841 1.00 0.00 H new ATOM 0 HE3 LYS A 30 11.700 4.760 -3.985 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 12.934 3.467 -2.354 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 12.147 4.765 -1.593 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 11.521 3.192 -1.453 1.00 0.00 H new ATOM 447 N ASN A 31 5.897 7.897 -1.763 1.00 0.00 N ATOM 448 CA ASN A 31 4.740 8.833 -1.770 1.00 0.00 C ATOM 449 C ASN A 31 5.206 10.217 -1.309 1.00 0.00 C ATOM 450 O ASN A 31 4.734 11.230 -1.786 1.00 0.00 O ATOM 451 CB ASN A 31 3.655 8.321 -0.823 1.00 0.00 C ATOM 452 CG ASN A 31 2.354 9.085 -1.082 1.00 0.00 C ATOM 453 OD1 ASN A 31 1.657 8.813 -2.039 1.00 0.00 O ATOM 454 ND2 ASN A 31 2.003 10.042 -0.269 1.00 0.00 N ATOM 0 H ASN A 31 5.760 7.036 -1.234 1.00 0.00 H new ATOM 0 HA ASN A 31 4.334 8.899 -2.780 1.00 0.00 H new ATOM 0 HB2 ASN A 31 3.499 7.253 -0.974 1.00 0.00 H new ATOM 0 HB3 ASN A 31 3.968 8.454 0.213 1.00 0.00 H new ATOM 0 HD21 ASN A 31 1.142 10.563 -0.436 1.00 0.00 H new ATOM 0 HD22 ASN A 31 2.589 10.269 0.534 1.00 0.00 H new ATOM 461 N GLY A 32 6.128 10.269 -0.384 1.00 0.00 N ATOM 462 CA GLY A 32 6.618 11.592 0.098 1.00 0.00 C ATOM 463 C GLY A 32 7.416 11.415 1.392 1.00 0.00 C ATOM 464 O GLY A 32 8.455 12.019 1.577 1.00 0.00 O ATOM 0 H GLY A 32 6.560 9.457 0.056 1.00 0.00 H new ATOM 0 HA2 GLY A 32 7.244 12.057 -0.664 1.00 0.00 H new ATOM 0 HA3 GLY A 32 5.775 12.261 0.270 1.00 0.00 H new ATOM 468 N ALA A 33 6.941 10.599 2.295 1.00 0.00 N ATOM 469 CA ALA A 33 7.678 10.397 3.576 1.00 0.00 C ATOM 470 C ALA A 33 6.855 9.513 4.505 1.00 0.00 C ATOM 471 O ALA A 33 7.373 8.900 5.417 1.00 0.00 O ATOM 472 CB ALA A 33 7.911 11.751 4.245 1.00 0.00 C ATOM 0 H ALA A 33 6.077 10.065 2.201 1.00 0.00 H new ATOM 0 HA ALA A 33 8.635 9.918 3.371 1.00 0.00 H new ATOM 0 HB1 ALA A 33 8.450 11.606 5.182 1.00 0.00 H new ATOM 0 HB2 ALA A 33 8.498 12.387 3.583 1.00 0.00 H new ATOM 0 HB3 ALA A 33 6.951 12.226 4.448 1.00 0.00 H new ATOM 478 N LYS A 34 5.577 9.440 4.281 1.00 0.00 N ATOM 479 CA LYS A 34 4.723 8.593 5.150 1.00 0.00 C ATOM 480 C LYS A 34 5.418 7.254 5.400 1.00 0.00 C ATOM 481 O LYS A 34 6.093 6.723 4.541 1.00 0.00 O ATOM 482 CB LYS A 34 3.383 8.345 4.457 1.00 0.00 C ATOM 483 CG LYS A 34 3.634 7.709 3.091 1.00 0.00 C ATOM 484 CD LYS A 34 2.299 7.353 2.439 1.00 0.00 C ATOM 485 CE LYS A 34 1.503 8.628 2.164 1.00 0.00 C ATOM 486 NZ LYS A 34 0.670 8.438 0.944 1.00 0.00 N ATOM 0 H LYS A 34 5.087 9.931 3.533 1.00 0.00 H new ATOM 0 HA LYS A 34 4.556 9.100 6.100 1.00 0.00 H new ATOM 0 HB2 LYS A 34 2.760 7.691 5.067 1.00 0.00 H new ATOM 0 HB3 LYS A 34 2.841 9.284 4.340 1.00 0.00 H new ATOM 0 HG2 LYS A 34 4.189 8.398 2.454 1.00 0.00 H new ATOM 0 HG3 LYS A 34 4.246 6.814 3.202 1.00 0.00 H new ATOM 0 HD2 LYS A 34 2.471 6.812 1.508 1.00 0.00 H new ATOM 0 HD3 LYS A 34 1.730 6.691 3.092 1.00 0.00 H new ATOM 0 HE2 LYS A 34 0.868 8.865 3.018 1.00 0.00 H new ATOM 0 HE3 LYS A 34 2.181 9.471 2.027 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 0.414 9.366 0.551 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 1.209 7.899 0.236 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -0.195 7.917 1.192 1.00 0.00 H new ATOM 500 N SER A 35 5.246 6.703 6.567 1.00 0.00 N ATOM 501 CA SER A 35 5.882 5.393 6.875 1.00 0.00 C ATOM 502 C SER A 35 4.811 4.305 6.804 1.00 0.00 C ATOM 503 O SER A 35 3.657 4.548 7.093 1.00 0.00 O ATOM 504 CB SER A 35 6.482 5.432 8.281 1.00 0.00 C ATOM 505 OG SER A 35 5.434 5.527 9.236 1.00 0.00 O ATOM 0 H SER A 35 4.691 7.104 7.323 1.00 0.00 H new ATOM 0 HA SER A 35 6.675 5.184 6.157 1.00 0.00 H new ATOM 0 HB2 SER A 35 7.074 4.535 8.461 1.00 0.00 H new ATOM 0 HB3 SER A 35 7.156 6.283 8.378 1.00 0.00 H new ATOM 0 HG SER A 35 5.815 5.550 10.139 1.00 0.00 H new ATOM 511 N GLY A 36 5.169 3.115 6.407 1.00 0.00 N ATOM 512 CA GLY A 36 4.143 2.042 6.311 1.00 0.00 C ATOM 513 C GLY A 36 4.719 0.686 6.721 1.00 0.00 C ATOM 514 O GLY A 36 5.914 0.471 6.711 1.00 0.00 O ATOM 0 H GLY A 36 6.117 2.842 6.148 1.00 0.00 H new ATOM 0 HA2 GLY A 36 3.295 2.288 6.950 1.00 0.00 H new ATOM 0 HA3 GLY A 36 3.766 1.986 5.290 1.00 0.00 H new ATOM 518 N TYR A 37 3.857 -0.232 7.066 1.00 0.00 N ATOM 519 CA TYR A 37 4.310 -1.595 7.463 1.00 0.00 C ATOM 520 C TYR A 37 3.542 -2.619 6.626 1.00 0.00 C ATOM 521 O TYR A 37 2.446 -2.353 6.175 1.00 0.00 O ATOM 522 CB TYR A 37 4.006 -1.829 8.945 1.00 0.00 C ATOM 523 CG TYR A 37 4.539 -0.679 9.763 1.00 0.00 C ATOM 524 CD1 TYR A 37 5.914 -0.417 9.792 1.00 0.00 C ATOM 525 CD2 TYR A 37 3.657 0.127 10.490 1.00 0.00 C ATOM 526 CE1 TYR A 37 6.406 0.651 10.552 1.00 0.00 C ATOM 527 CE2 TYR A 37 4.148 1.196 11.250 1.00 0.00 C ATOM 528 CZ TYR A 37 5.523 1.458 11.281 1.00 0.00 C ATOM 529 OH TYR A 37 6.008 2.511 12.029 1.00 0.00 O ATOM 0 H TYR A 37 2.847 -0.093 7.090 1.00 0.00 H new ATOM 0 HA TYR A 37 5.383 -1.694 7.298 1.00 0.00 H new ATOM 0 HB2 TYR A 37 2.931 -1.926 9.094 1.00 0.00 H new ATOM 0 HB3 TYR A 37 4.459 -2.764 9.276 1.00 0.00 H new ATOM 0 HD1 TYR A 37 6.595 -1.038 9.229 1.00 0.00 H new ATOM 0 HD2 TYR A 37 2.596 -0.075 10.465 1.00 0.00 H new ATOM 0 HE1 TYR A 37 7.467 0.853 10.576 1.00 0.00 H new ATOM 0 HE2 TYR A 37 3.467 1.818 11.812 1.00 0.00 H new ATOM 0 HH TYR A 37 5.263 2.969 12.471 1.00 0.00 H new ATOM 539 N CYS A 38 4.089 -3.785 6.414 1.00 0.00 N ATOM 540 CA CYS A 38 3.356 -4.799 5.606 1.00 0.00 C ATOM 541 C CYS A 38 2.666 -5.788 6.542 1.00 0.00 C ATOM 542 O CYS A 38 3.297 -6.473 7.322 1.00 0.00 O ATOM 543 CB CYS A 38 4.328 -5.545 4.692 1.00 0.00 C ATOM 544 SG CYS A 38 3.431 -6.821 3.770 1.00 0.00 S ATOM 0 H CYS A 38 5.002 -4.077 6.762 1.00 0.00 H new ATOM 0 HA CYS A 38 2.610 -4.297 4.990 1.00 0.00 H new ATOM 0 HB2 CYS A 38 4.802 -4.848 4.001 1.00 0.00 H new ATOM 0 HB3 CYS A 38 5.123 -5.999 5.283 1.00 0.00 H new ATOM 549 N GLN A 39 1.365 -5.854 6.468 1.00 0.00 N ATOM 550 CA GLN A 39 0.602 -6.782 7.346 1.00 0.00 C ATOM 551 C GLN A 39 -0.031 -7.876 6.486 1.00 0.00 C ATOM 552 O GLN A 39 0.007 -7.821 5.272 1.00 0.00 O ATOM 553 CB GLN A 39 -0.484 -5.997 8.084 1.00 0.00 C ATOM 554 CG GLN A 39 0.180 -4.934 8.963 1.00 0.00 C ATOM 555 CD GLN A 39 -0.885 -4.186 9.767 1.00 0.00 C ATOM 556 OE1 GLN A 39 -0.566 -3.351 10.590 1.00 0.00 O ATOM 557 NE2 GLN A 39 -2.146 -4.446 9.559 1.00 0.00 N ATOM 0 H GLN A 39 0.794 -5.299 5.831 1.00 0.00 H new ATOM 0 HA GLN A 39 1.268 -7.241 8.076 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -1.160 -5.527 7.370 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -1.085 -6.670 8.696 1.00 0.00 H new ATOM 0 HG2 GLN A 39 0.896 -5.403 9.638 1.00 0.00 H new ATOM 0 HG3 GLN A 39 0.739 -4.233 8.343 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -2.415 -5.147 8.868 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -2.863 -3.949 10.087 1.00 0.00 H new ATOM 566 N ILE A 40 -0.599 -8.877 7.096 1.00 0.00 N ATOM 567 CA ILE A 40 -1.210 -9.970 6.294 1.00 0.00 C ATOM 568 C ILE A 40 -2.697 -9.689 6.072 1.00 0.00 C ATOM 569 O ILE A 40 -3.422 -9.324 6.978 1.00 0.00 O ATOM 570 CB ILE A 40 -1.027 -11.305 7.027 1.00 0.00 C ATOM 571 CG1 ILE A 40 -1.862 -11.318 8.311 1.00 0.00 C ATOM 572 CG2 ILE A 40 0.447 -11.493 7.381 1.00 0.00 C ATOM 573 CD1 ILE A 40 -1.615 -12.627 9.064 1.00 0.00 C ATOM 0 H ILE A 40 -0.666 -8.985 8.108 1.00 0.00 H new ATOM 0 HA ILE A 40 -0.718 -10.024 5.323 1.00 0.00 H new ATOM 0 HB ILE A 40 -1.357 -12.116 6.377 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -1.596 -10.468 8.940 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -2.920 -11.218 8.071 1.00 0.00 H new ATOM 0 HG21 ILE A 40 0.578 -12.441 7.902 1.00 0.00 H new ATOM 0 HG22 ILE A 40 1.043 -11.495 6.468 1.00 0.00 H new ATOM 0 HG23 ILE A 40 0.773 -10.677 8.026 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -2.208 -12.638 9.978 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -1.903 -13.469 8.434 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -0.558 -12.708 9.317 1.00 0.00 H new ATOM 585 N LEU A 41 -3.148 -9.858 4.862 1.00 0.00 N ATOM 586 CA LEU A 41 -4.581 -9.612 4.541 1.00 0.00 C ATOM 587 C LEU A 41 -5.449 -10.589 5.334 1.00 0.00 C ATOM 588 O LEU A 41 -6.596 -10.320 5.633 1.00 0.00 O ATOM 589 CB LEU A 41 -4.805 -9.825 3.041 1.00 0.00 C ATOM 590 CG LEU A 41 -6.247 -9.463 2.681 1.00 0.00 C ATOM 591 CD1 LEU A 41 -6.461 -7.957 2.857 1.00 0.00 C ATOM 592 CD2 LEU A 41 -6.518 -9.847 1.225 1.00 0.00 C ATOM 0 H LEU A 41 -2.578 -10.160 4.072 1.00 0.00 H new ATOM 0 HA LEU A 41 -4.850 -8.590 4.807 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -4.111 -9.210 2.468 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -4.603 -10.863 2.777 1.00 0.00 H new ATOM 0 HG LEU A 41 -6.929 -10.004 3.337 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -7.489 -7.703 2.600 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -6.268 -7.681 3.894 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -5.779 -7.414 2.203 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -7.545 -9.590 0.966 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -5.833 -9.306 0.572 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -6.369 -10.919 1.098 1.00 0.00 H new ATOM 604 N GLY A 42 -4.915 -11.735 5.649 1.00 0.00 N ATOM 605 CA GLY A 42 -5.703 -12.755 6.394 1.00 0.00 C ATOM 606 C GLY A 42 -6.085 -13.858 5.412 1.00 0.00 C ATOM 607 O GLY A 42 -6.617 -14.888 5.779 1.00 0.00 O ATOM 0 H GLY A 42 -3.960 -12.011 5.421 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -5.117 -13.163 7.218 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -6.595 -12.305 6.829 1.00 0.00 H new ATOM 611 N THR A 43 -5.794 -13.641 4.161 1.00 0.00 N ATOM 612 CA THR A 43 -6.104 -14.650 3.118 1.00 0.00 C ATOM 613 C THR A 43 -4.826 -14.934 2.328 1.00 0.00 C ATOM 614 O THR A 43 -3.820 -14.276 2.508 1.00 0.00 O ATOM 615 CB THR A 43 -7.183 -14.106 2.177 1.00 0.00 C ATOM 616 OG1 THR A 43 -6.617 -13.110 1.337 1.00 0.00 O ATOM 617 CG2 THR A 43 -8.320 -13.498 2.999 1.00 0.00 C ATOM 0 H THR A 43 -5.347 -12.792 3.814 1.00 0.00 H new ATOM 0 HA THR A 43 -6.471 -15.566 3.580 1.00 0.00 H new ATOM 0 HB THR A 43 -7.575 -14.918 1.565 1.00 0.00 H new ATOM 0 HG1 THR A 43 -7.293 -12.796 0.701 1.00 0.00 H new ATOM 0 HG21 THR A 43 -9.087 -13.111 2.328 1.00 0.00 H new ATOM 0 HG22 THR A 43 -8.753 -14.263 3.643 1.00 0.00 H new ATOM 0 HG23 THR A 43 -7.931 -12.685 3.613 1.00 0.00 H new ATOM 625 N TYR A 44 -4.848 -15.902 1.458 1.00 0.00 N ATOM 626 CA TYR A 44 -3.622 -16.210 0.670 1.00 0.00 C ATOM 627 C TYR A 44 -3.002 -14.904 0.164 1.00 0.00 C ATOM 628 O TYR A 44 -1.861 -14.870 -0.252 1.00 0.00 O ATOM 629 CB TYR A 44 -3.998 -17.089 -0.524 1.00 0.00 C ATOM 630 CG TYR A 44 -4.662 -16.240 -1.580 1.00 0.00 C ATOM 631 CD1 TYR A 44 -6.028 -15.945 -1.484 1.00 0.00 C ATOM 632 CD2 TYR A 44 -3.915 -15.748 -2.657 1.00 0.00 C ATOM 633 CE1 TYR A 44 -6.645 -15.158 -2.463 1.00 0.00 C ATOM 634 CE2 TYR A 44 -4.531 -14.961 -3.636 1.00 0.00 C ATOM 635 CZ TYR A 44 -5.897 -14.667 -3.540 1.00 0.00 C ATOM 636 OH TYR A 44 -6.505 -13.891 -4.506 1.00 0.00 O ATOM 0 H TYR A 44 -5.656 -16.491 1.258 1.00 0.00 H new ATOM 0 HA TYR A 44 -2.903 -16.735 1.300 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -3.108 -17.567 -0.933 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -4.670 -17.886 -0.206 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -6.605 -16.325 -0.654 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -2.862 -15.976 -2.732 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -7.698 -14.929 -2.388 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -3.953 -14.580 -4.465 1.00 0.00 H new ATOM 0 HH TYR A 44 -5.844 -13.632 -5.181 1.00 0.00 H new ATOM 646 N GLY A 45 -3.747 -13.832 0.190 1.00 0.00 N ATOM 647 CA GLY A 45 -3.201 -12.530 -0.294 1.00 0.00 C ATOM 648 C GLY A 45 -2.520 -11.782 0.858 1.00 0.00 C ATOM 649 O GLY A 45 -2.451 -12.262 1.972 1.00 0.00 O ATOM 0 H GLY A 45 -4.710 -13.801 0.525 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -2.486 -12.703 -1.098 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -4.005 -11.921 -0.708 1.00 0.00 H new ATOM 653 N ASN A 46 -2.024 -10.603 0.590 1.00 0.00 N ATOM 654 CA ASN A 46 -1.352 -9.803 1.653 1.00 0.00 C ATOM 655 C ASN A 46 -1.738 -8.331 1.483 1.00 0.00 C ATOM 656 O ASN A 46 -2.303 -7.947 0.478 1.00 0.00 O ATOM 657 CB ASN A 46 0.165 -9.950 1.526 1.00 0.00 C ATOM 658 CG ASN A 46 0.832 -9.537 2.838 1.00 0.00 C ATOM 659 OD1 ASN A 46 0.920 -10.322 3.762 1.00 0.00 O ATOM 660 ND2 ASN A 46 1.301 -8.326 2.965 1.00 0.00 N ATOM 0 H ASN A 46 -2.056 -10.158 -0.327 1.00 0.00 H new ATOM 0 HA ASN A 46 -1.665 -10.158 2.635 1.00 0.00 H new ATOM 0 HB2 ASN A 46 0.422 -10.982 1.285 1.00 0.00 H new ATOM 0 HB3 ASN A 46 0.533 -9.330 0.708 1.00 0.00 H new ATOM 0 HD21 ASN A 46 1.741 -8.039 3.839 1.00 0.00 H new ATOM 0 HD22 ASN A 46 1.228 -7.667 2.190 1.00 0.00 H new ATOM 667 N GLY A 47 -1.447 -7.500 2.449 1.00 0.00 N ATOM 668 CA GLY A 47 -1.811 -6.059 2.315 1.00 0.00 C ATOM 669 C GLY A 47 -0.696 -5.171 2.873 1.00 0.00 C ATOM 670 O GLY A 47 0.016 -5.546 3.785 1.00 0.00 O ATOM 0 H GLY A 47 -0.977 -7.754 3.318 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -1.986 -5.818 1.266 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -2.742 -5.862 2.847 1.00 0.00 H new ATOM 674 N CYS A 48 -0.551 -3.987 2.338 1.00 0.00 N ATOM 675 CA CYS A 48 0.500 -3.062 2.840 1.00 0.00 C ATOM 676 C CYS A 48 -0.143 -2.042 3.781 1.00 0.00 C ATOM 677 O CYS A 48 -1.272 -1.635 3.591 1.00 0.00 O ATOM 678 CB CYS A 48 1.156 -2.334 1.664 1.00 0.00 C ATOM 679 SG CYS A 48 2.762 -3.093 1.301 1.00 0.00 S ATOM 0 H CYS A 48 -1.118 -3.622 1.573 1.00 0.00 H new ATOM 0 HA CYS A 48 1.262 -3.630 3.375 1.00 0.00 H new ATOM 0 HB2 CYS A 48 0.512 -2.385 0.786 1.00 0.00 H new ATOM 0 HB3 CYS A 48 1.287 -1.279 1.903 1.00 0.00 H new ATOM 684 N TRP A 49 0.564 -1.635 4.800 1.00 0.00 N ATOM 685 CA TRP A 49 -0.004 -0.652 5.765 1.00 0.00 C ATOM 686 C TRP A 49 0.736 0.683 5.627 1.00 0.00 C ATOM 687 O TRP A 49 1.947 0.728 5.685 1.00 0.00 O ATOM 688 CB TRP A 49 0.183 -1.193 7.185 1.00 0.00 C ATOM 689 CG TRP A 49 -0.852 -0.612 8.092 1.00 0.00 C ATOM 690 CD1 TRP A 49 -0.730 0.554 8.762 1.00 0.00 C ATOM 691 CD2 TRP A 49 -2.156 -1.155 8.444 1.00 0.00 C ATOM 692 NE1 TRP A 49 -1.880 0.767 9.502 1.00 0.00 N ATOM 693 CE2 TRP A 49 -2.790 -0.260 9.338 1.00 0.00 C ATOM 694 CE3 TRP A 49 -2.846 -2.325 8.078 1.00 0.00 C ATOM 695 CZ2 TRP A 49 -4.062 -0.516 9.851 1.00 0.00 C ATOM 696 CZ3 TRP A 49 -4.126 -2.587 8.591 1.00 0.00 C ATOM 697 CH2 TRP A 49 -4.733 -1.683 9.476 1.00 0.00 C ATOM 0 H TRP A 49 1.514 -1.943 5.006 1.00 0.00 H new ATOM 0 HA TRP A 49 -1.064 -0.499 5.561 1.00 0.00 H new ATOM 0 HB2 TRP A 49 0.107 -2.280 7.182 1.00 0.00 H new ATOM 0 HB3 TRP A 49 1.180 -0.944 7.550 1.00 0.00 H new ATOM 0 HD1 TRP A 49 0.125 1.213 8.726 1.00 0.00 H new ATOM 0 HE1 TRP A 49 -2.037 1.582 10.095 1.00 0.00 H new ATOM 0 HE3 TRP A 49 -2.387 -3.027 7.397 1.00 0.00 H new ATOM 0 HZ2 TRP A 49 -4.524 0.182 10.533 1.00 0.00 H new ATOM 0 HZ3 TRP A 49 -4.646 -3.489 8.303 1.00 0.00 H new ATOM 0 HH2 TRP A 49 -5.718 -1.889 9.867 1.00 0.00 H new ATOM 708 N CYS A 50 0.022 1.769 5.452 1.00 0.00 N ATOM 709 CA CYS A 50 0.697 3.098 5.318 1.00 0.00 C ATOM 710 C CYS A 50 0.144 4.063 6.368 1.00 0.00 C ATOM 711 O CYS A 50 -1.051 4.158 6.568 1.00 0.00 O ATOM 712 CB CYS A 50 0.455 3.666 3.918 1.00 0.00 C ATOM 713 SG CYS A 50 1.720 3.039 2.784 1.00 0.00 S ATOM 0 H CYS A 50 -0.996 1.793 5.396 1.00 0.00 H new ATOM 0 HA CYS A 50 1.769 2.972 5.471 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -0.537 3.383 3.566 1.00 0.00 H new ATOM 0 HB3 CYS A 50 0.484 4.755 3.946 1.00 0.00 H new ATOM 718 N ILE A 51 1.010 4.779 7.040 1.00 0.00 N ATOM 719 CA ILE A 51 0.554 5.741 8.082 1.00 0.00 C ATOM 720 C ILE A 51 1.005 7.158 7.722 1.00 0.00 C ATOM 721 O ILE A 51 2.093 7.361 7.219 1.00 0.00 O ATOM 722 CB ILE A 51 1.146 5.343 9.434 1.00 0.00 C ATOM 723 CG1 ILE A 51 0.656 3.942 9.801 1.00 0.00 C ATOM 724 CG2 ILE A 51 0.695 6.338 10.505 1.00 0.00 C ATOM 725 CD1 ILE A 51 1.829 3.104 10.306 1.00 0.00 C ATOM 0 H ILE A 51 2.021 4.736 6.908 1.00 0.00 H new ATOM 0 HA ILE A 51 -0.534 5.719 8.137 1.00 0.00 H new ATOM 0 HB ILE A 51 2.234 5.349 9.374 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -0.116 4.005 10.568 1.00 0.00 H new ATOM 0 HG13 ILE A 51 0.203 3.465 8.932 1.00 0.00 H new ATOM 0 HG21 ILE A 51 1.118 6.053 11.468 1.00 0.00 H new ATOM 0 HG22 ILE A 51 1.038 7.338 10.240 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -0.393 6.333 10.571 1.00 0.00 H new ATOM 0 HD11 ILE A 51 1.477 2.106 10.567 1.00 0.00 H new ATOM 0 HD12 ILE A 51 2.586 3.029 9.525 1.00 0.00 H new ATOM 0 HD13 ILE A 51 2.262 3.578 11.187 1.00 0.00 H new ATOM 737 N ALA A 52 0.159 8.129 7.980 1.00 0.00 N ATOM 738 CA ALA A 52 0.485 9.557 7.671 1.00 0.00 C ATOM 739 C ALA A 52 0.002 9.899 6.263 1.00 0.00 C ATOM 740 O ALA A 52 0.781 10.179 5.374 1.00 0.00 O ATOM 741 CB ALA A 52 1.989 9.807 7.770 1.00 0.00 C ATOM 0 H ALA A 52 -0.760 7.988 8.399 1.00 0.00 H new ATOM 0 HA ALA A 52 -0.019 10.191 8.400 1.00 0.00 H new ATOM 0 HB1 ALA A 52 2.200 10.852 7.541 1.00 0.00 H new ATOM 0 HB2 ALA A 52 2.330 9.581 8.780 1.00 0.00 H new ATOM 0 HB3 ALA A 52 2.512 9.167 7.059 1.00 0.00 H new ATOM 747 N LEU A 53 -1.284 9.879 6.062 1.00 0.00 N ATOM 748 CA LEU A 53 -1.846 10.203 4.720 1.00 0.00 C ATOM 749 C LEU A 53 -2.937 11.268 4.875 1.00 0.00 C ATOM 750 O LEU A 53 -4.113 10.964 4.906 1.00 0.00 O ATOM 751 CB LEU A 53 -2.446 8.936 4.098 1.00 0.00 C ATOM 752 CG LEU A 53 -3.085 9.267 2.744 1.00 0.00 C ATOM 753 CD1 LEU A 53 -2.061 9.959 1.843 1.00 0.00 C ATOM 754 CD2 LEU A 53 -3.553 7.973 2.076 1.00 0.00 C ATOM 0 H LEU A 53 -1.977 9.650 6.775 1.00 0.00 H new ATOM 0 HA LEU A 53 -1.056 10.582 4.072 1.00 0.00 H new ATOM 0 HB2 LEU A 53 -1.669 8.182 3.968 1.00 0.00 H new ATOM 0 HB3 LEU A 53 -3.194 8.511 4.768 1.00 0.00 H new ATOM 0 HG LEU A 53 -3.935 9.931 2.900 1.00 0.00 H new ATOM 0 HD11 LEU A 53 -2.520 10.192 0.882 1.00 0.00 H new ATOM 0 HD12 LEU A 53 -1.724 10.881 2.317 1.00 0.00 H new ATOM 0 HD13 LEU A 53 -1.208 9.298 1.687 1.00 0.00 H new ATOM 0 HD21 LEU A 53 -4.008 8.205 1.113 1.00 0.00 H new ATOM 0 HD22 LEU A 53 -2.699 7.312 1.925 1.00 0.00 H new ATOM 0 HD23 LEU A 53 -4.286 7.479 2.714 1.00 0.00 H new ATOM 766 N PRO A 54 -2.544 12.509 4.975 1.00 0.00 N ATOM 767 CA PRO A 54 -3.498 13.645 5.131 1.00 0.00 C ATOM 768 C PRO A 54 -4.539 13.674 4.008 1.00 0.00 C ATOM 769 O PRO A 54 -5.600 14.251 4.143 1.00 0.00 O ATOM 770 CB PRO A 54 -2.610 14.892 5.067 1.00 0.00 C ATOM 771 CG PRO A 54 -1.230 14.424 5.393 1.00 0.00 C ATOM 772 CD PRO A 54 -1.147 12.964 4.952 1.00 0.00 C ATOM 0 HA PRO A 54 -4.066 13.570 6.058 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -2.645 15.347 4.077 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -2.945 15.648 5.777 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -0.484 15.028 4.876 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -1.031 14.518 6.461 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -0.713 12.871 3.957 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -0.524 12.377 5.627 1.00 0.00 H new ATOM 780 N ASP A 55 -4.241 13.052 2.901 1.00 0.00 N ATOM 781 CA ASP A 55 -5.208 13.037 1.767 1.00 0.00 C ATOM 782 C ASP A 55 -6.541 12.456 2.240 1.00 0.00 C ATOM 783 O ASP A 55 -7.598 12.857 1.793 1.00 0.00 O ATOM 784 CB ASP A 55 -4.650 12.174 0.633 1.00 0.00 C ATOM 785 CG ASP A 55 -3.415 12.852 0.035 1.00 0.00 C ATOM 786 OD1 ASP A 55 -3.193 14.011 0.343 1.00 0.00 O ATOM 787 OD2 ASP A 55 -2.714 12.200 -0.721 1.00 0.00 O ATOM 0 H ASP A 55 -3.368 12.552 2.732 1.00 0.00 H new ATOM 0 HA ASP A 55 -5.362 14.055 1.408 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -4.388 11.185 1.009 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -5.408 12.032 -0.137 1.00 0.00 H new ATOM 792 N ASN A 56 -6.502 11.510 3.139 1.00 0.00 N ATOM 793 CA ASN A 56 -7.769 10.901 3.634 1.00 0.00 C ATOM 794 C ASN A 56 -8.487 10.210 2.474 1.00 0.00 C ATOM 795 O ASN A 56 -9.679 10.356 2.294 1.00 0.00 O ATOM 796 CB ASN A 56 -8.668 11.995 4.214 1.00 0.00 C ATOM 797 CG ASN A 56 -9.653 11.374 5.207 1.00 0.00 C ATOM 798 OD1 ASN A 56 -10.372 12.078 5.887 1.00 0.00 O ATOM 799 ND2 ASN A 56 -9.716 10.076 5.319 1.00 0.00 N ATOM 0 H ASN A 56 -5.649 11.133 3.551 1.00 0.00 H new ATOM 0 HA ASN A 56 -7.544 10.169 4.410 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -8.062 12.752 4.712 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -9.211 12.497 3.413 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -10.369 9.652 5.978 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -9.112 9.485 4.748 1.00 0.00 H new ATOM 806 N VAL A 57 -7.764 9.458 1.688 1.00 0.00 N ATOM 807 CA VAL A 57 -8.388 8.750 0.537 1.00 0.00 C ATOM 808 C VAL A 57 -8.087 7.252 0.642 1.00 0.00 C ATOM 809 O VAL A 57 -7.225 6.737 -0.041 1.00 0.00 O ATOM 810 CB VAL A 57 -7.807 9.294 -0.769 1.00 0.00 C ATOM 811 CG1 VAL A 57 -8.161 10.776 -0.909 1.00 0.00 C ATOM 812 CG2 VAL A 57 -6.285 9.135 -0.754 1.00 0.00 C ATOM 0 H VAL A 57 -6.762 9.304 1.796 1.00 0.00 H new ATOM 0 HA VAL A 57 -9.466 8.909 0.550 1.00 0.00 H new ATOM 0 HB VAL A 57 -8.224 8.740 -1.610 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -7.746 11.163 -1.840 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -9.245 10.892 -0.919 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -7.744 11.331 -0.068 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -5.870 9.522 -1.684 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -5.870 9.689 0.088 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -6.030 8.080 -0.655 1.00 0.00 H new ATOM 822 N PRO A 58 -8.791 6.559 1.499 1.00 0.00 N ATOM 823 CA PRO A 58 -8.594 5.097 1.706 1.00 0.00 C ATOM 824 C PRO A 58 -9.280 4.261 0.622 1.00 0.00 C ATOM 825 O PRO A 58 -8.633 3.628 -0.188 1.00 0.00 O ATOM 826 CB PRO A 58 -9.244 4.842 3.065 1.00 0.00 C ATOM 827 CG PRO A 58 -10.302 5.889 3.201 1.00 0.00 C ATOM 828 CD PRO A 58 -9.854 7.093 2.367 1.00 0.00 C ATOM 0 HA PRO A 58 -7.542 4.816 1.661 1.00 0.00 H new ATOM 0 HB2 PRO A 58 -9.673 3.841 3.114 1.00 0.00 H new ATOM 0 HB3 PRO A 58 -8.513 4.915 3.870 1.00 0.00 H new ATOM 0 HG2 PRO A 58 -11.263 5.513 2.850 1.00 0.00 H new ATOM 0 HG3 PRO A 58 -10.433 6.171 4.246 1.00 0.00 H new ATOM 0 HD2 PRO A 58 -10.678 7.500 1.782 1.00 0.00 H new ATOM 0 HD3 PRO A 58 -9.483 7.899 3.000 1.00 0.00 H new ATOM 836 N ILE A 59 -10.586 4.263 0.603 1.00 0.00 N ATOM 837 CA ILE A 59 -11.326 3.482 -0.424 1.00 0.00 C ATOM 838 C ILE A 59 -12.176 4.440 -1.256 1.00 0.00 C ATOM 839 O ILE A 59 -12.912 5.251 -0.728 1.00 0.00 O ATOM 840 CB ILE A 59 -12.230 2.459 0.264 1.00 0.00 C ATOM 841 CG1 ILE A 59 -11.383 1.554 1.162 1.00 0.00 C ATOM 842 CG2 ILE A 59 -12.937 1.609 -0.792 1.00 0.00 C ATOM 843 CD1 ILE A 59 -12.298 0.609 1.945 1.00 0.00 C ATOM 0 H ILE A 59 -11.174 4.776 1.260 1.00 0.00 H new ATOM 0 HA ILE A 59 -10.621 2.958 -1.070 1.00 0.00 H new ATOM 0 HB ILE A 59 -12.973 2.980 0.868 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -10.681 0.979 0.558 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -10.792 2.158 1.850 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -13.581 0.880 -0.301 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -13.540 2.252 -1.433 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -12.195 1.088 -1.396 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -11.694 -0.035 2.584 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -12.982 1.193 2.561 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -12.870 -0.004 1.248 1.00 0.00 H new ATOM 855 N ARG A 60 -12.080 4.359 -2.550 1.00 0.00 N ATOM 856 CA ARG A 60 -12.881 5.268 -3.413 1.00 0.00 C ATOM 857 C ARG A 60 -13.107 4.597 -4.767 1.00 0.00 C ATOM 858 O ARG A 60 -14.126 4.778 -5.404 1.00 0.00 O ATOM 859 CB ARG A 60 -12.115 6.575 -3.620 1.00 0.00 C ATOM 860 CG ARG A 60 -10.876 6.304 -4.479 1.00 0.00 C ATOM 861 CD ARG A 60 -9.972 7.535 -4.480 1.00 0.00 C ATOM 862 NE ARG A 60 -10.740 8.717 -4.963 1.00 0.00 N ATOM 863 CZ ARG A 60 -10.138 9.863 -5.131 1.00 0.00 C ATOM 864 NH1 ARG A 60 -8.863 9.974 -4.876 1.00 0.00 N ATOM 865 NH2 ARG A 60 -10.812 10.898 -5.554 1.00 0.00 N ATOM 0 H ARG A 60 -11.481 3.702 -3.049 1.00 0.00 H new ATOM 0 HA ARG A 60 -13.840 5.478 -2.938 1.00 0.00 H new ATOM 0 HB2 ARG A 60 -12.755 7.312 -4.106 1.00 0.00 H new ATOM 0 HB3 ARG A 60 -11.820 6.994 -2.658 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -10.333 5.442 -4.090 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -11.175 6.059 -5.498 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -9.592 7.721 -3.475 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -9.107 7.363 -5.121 1.00 0.00 H new ATOM 0 HE ARG A 60 -11.737 8.631 -5.162 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -8.337 9.165 -4.545 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -8.393 10.870 -5.007 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -11.809 10.811 -5.753 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -10.342 11.794 -5.685 1.00 0.00 H new ATOM 879 N ILE A 61 -12.154 3.826 -5.208 1.00 0.00 N ATOM 880 CA ILE A 61 -12.292 3.137 -6.523 1.00 0.00 C ATOM 881 C ILE A 61 -13.249 1.950 -6.378 1.00 0.00 C ATOM 882 O ILE A 61 -13.437 1.424 -5.299 1.00 0.00 O ATOM 883 CB ILE A 61 -10.920 2.642 -7.003 1.00 0.00 C ATOM 884 CG1 ILE A 61 -9.981 2.416 -5.811 1.00 0.00 C ATOM 885 CG2 ILE A 61 -10.300 3.686 -7.934 1.00 0.00 C ATOM 886 CD1 ILE A 61 -10.623 1.441 -4.821 1.00 0.00 C ATOM 0 H ILE A 61 -11.281 3.642 -4.713 1.00 0.00 H new ATOM 0 HA ILE A 61 -12.691 3.838 -7.256 1.00 0.00 H new ATOM 0 HB ILE A 61 -11.056 1.699 -7.532 1.00 0.00 H new ATOM 0 HG12 ILE A 61 -9.027 2.020 -6.158 1.00 0.00 H new ATOM 0 HG13 ILE A 61 -9.771 3.365 -5.317 1.00 0.00 H new ATOM 0 HG21 ILE A 61 -9.326 3.336 -8.276 1.00 0.00 H new ATOM 0 HG22 ILE A 61 -10.952 3.840 -8.794 1.00 0.00 H new ATOM 0 HG23 ILE A 61 -10.180 4.627 -7.397 1.00 0.00 H new ATOM 0 HD11 ILE A 61 -9.951 1.285 -3.977 1.00 0.00 H new ATOM 0 HD12 ILE A 61 -11.566 1.854 -4.463 1.00 0.00 H new ATOM 0 HD13 ILE A 61 -10.810 0.489 -5.317 1.00 0.00 H new ATOM 898 N PRO A 62 -13.851 1.532 -7.462 1.00 0.00 N ATOM 899 CA PRO A 62 -14.807 0.387 -7.467 1.00 0.00 C ATOM 900 C PRO A 62 -14.201 -0.877 -6.847 1.00 0.00 C ATOM 901 O PRO A 62 -14.874 -1.869 -6.657 1.00 0.00 O ATOM 902 CB PRO A 62 -15.124 0.154 -8.952 1.00 0.00 C ATOM 903 CG PRO A 62 -14.140 0.975 -9.725 1.00 0.00 C ATOM 904 CD PRO A 62 -13.689 2.103 -8.804 1.00 0.00 C ATOM 0 HA PRO A 62 -15.692 0.610 -6.871 1.00 0.00 H new ATOM 0 HB2 PRO A 62 -15.035 -0.902 -9.208 1.00 0.00 H new ATOM 0 HB3 PRO A 62 -16.146 0.453 -9.183 1.00 0.00 H new ATOM 0 HG2 PRO A 62 -13.290 0.368 -10.037 1.00 0.00 H new ATOM 0 HG3 PRO A 62 -14.596 1.374 -10.631 1.00 0.00 H new ATOM 0 HD2 PRO A 62 -12.655 2.390 -8.996 1.00 0.00 H new ATOM 0 HD3 PRO A 62 -14.298 2.997 -8.936 1.00 0.00 H new ATOM 912 N GLY A 63 -12.935 -0.848 -6.533 1.00 0.00 N ATOM 913 CA GLY A 63 -12.292 -2.047 -5.928 1.00 0.00 C ATOM 914 C GLY A 63 -11.551 -2.833 -7.011 1.00 0.00 C ATOM 915 O GLY A 63 -11.132 -3.954 -6.802 1.00 0.00 O ATOM 0 H GLY A 63 -12.319 -0.046 -6.669 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -11.597 -1.743 -5.145 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -13.046 -2.678 -5.458 1.00 0.00 H new ATOM 919 N LYS A 64 -11.386 -2.253 -8.168 1.00 0.00 N ATOM 920 CA LYS A 64 -10.671 -2.966 -9.264 1.00 0.00 C ATOM 921 C LYS A 64 -9.282 -3.384 -8.779 1.00 0.00 C ATOM 922 O LYS A 64 -8.774 -4.426 -9.143 1.00 0.00 O ATOM 923 CB LYS A 64 -10.527 -2.033 -10.469 1.00 0.00 C ATOM 924 CG LYS A 64 -9.860 -2.787 -11.620 1.00 0.00 C ATOM 925 CD LYS A 64 -9.641 -1.833 -12.796 1.00 0.00 C ATOM 926 CE LYS A 64 -9.046 -2.605 -13.974 1.00 0.00 C ATOM 927 NZ LYS A 64 -9.458 -1.956 -15.252 1.00 0.00 N ATOM 0 H LYS A 64 -11.715 -1.316 -8.402 1.00 0.00 H new ATOM 0 HA LYS A 64 -11.238 -3.851 -9.552 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -11.506 -1.667 -10.779 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -9.932 -1.161 -10.198 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -8.907 -3.203 -11.293 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -10.484 -3.626 -11.929 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -10.586 -1.375 -13.088 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -8.972 -1.024 -12.502 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -7.959 -2.625 -13.898 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -9.386 -3.640 -13.953 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -9.054 -2.481 -16.054 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -10.495 -1.959 -15.324 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -9.113 -0.975 -15.270 1.00 0.00 H new ATOM 941 N CYS A 65 -8.665 -2.579 -7.961 1.00 0.00 N ATOM 942 CA CYS A 65 -7.308 -2.927 -7.453 1.00 0.00 C ATOM 943 C CYS A 65 -7.409 -4.138 -6.523 1.00 0.00 C ATOM 944 O CYS A 65 -8.418 -4.360 -5.884 1.00 0.00 O ATOM 945 CB CYS A 65 -6.735 -1.740 -6.681 1.00 0.00 C ATOM 946 SG CYS A 65 -7.360 -1.770 -4.982 1.00 0.00 S ATOM 0 H CYS A 65 -9.042 -1.694 -7.621 1.00 0.00 H new ATOM 0 HA CYS A 65 -6.654 -3.165 -8.292 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -5.646 -1.784 -6.680 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -7.016 -0.806 -7.167 1.00 0.00 H new ATOM 951 N HIS A 66 -6.369 -4.923 -6.442 1.00 0.00 N ATOM 952 CA HIS A 66 -6.406 -6.119 -5.553 1.00 0.00 C ATOM 953 C HIS A 66 -5.623 -5.826 -4.271 1.00 0.00 C ATOM 954 O HIS A 66 -6.254 -5.515 -3.274 1.00 0.00 O ATOM 955 CB HIS A 66 -5.773 -7.310 -6.275 1.00 0.00 C ATOM 956 CG HIS A 66 -6.409 -7.469 -7.629 1.00 0.00 C ATOM 957 ND1 HIS A 66 -7.775 -7.659 -7.787 1.00 0.00 N ATOM 958 CD2 HIS A 66 -5.880 -7.473 -8.896 1.00 0.00 C ATOM 959 CE1 HIS A 66 -8.019 -7.768 -9.107 1.00 0.00 C ATOM 960 NE2 HIS A 66 -6.899 -7.660 -9.823 1.00 0.00 N ATOM 961 OXT HIS A 66 -4.408 -5.918 -4.309 1.00 0.00 O ATOM 0 H HIS A 66 -5.496 -4.788 -6.952 1.00 0.00 H new ATOM 0 HA HIS A 66 -7.440 -6.353 -5.302 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -4.699 -7.156 -6.381 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -5.908 -8.219 -5.688 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -4.834 -7.350 -9.135 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -8.999 -7.923 -9.533 1.00 0.00 H new ATOM 0 HE2 HIS A 66 -6.809 -7.705 -10.838 1.00 0.00 H new TER 970 HIS A 66