USER MOD reduce.3.24.130724 H: found=0, std=0, add=555, rem=0, adj=23 USER MOD reduce.3.24.130724 removed 555 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 9 HIS : no HD1:sc= -0.0244 X(o=-0.024,f=-0.0072) USER MOD Set 1.2: A 73 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 26 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 44 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.016) USER MOD Single : A 0 SER OG : rot 180:sc= -0.198 USER MOD Single : A 1 MET CE :methyl -161:sc= -0.114 (180deg=-0.609) USER MOD Single : A 4 HIS : +bothHN:sc= -1.32! C(o=-1.3!,f=-8.2!) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A -1 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A -1 GLN N :NH3+ 180:sc= -0.369 (180deg=-0.369) USER MOD Single : A 13 LYS NZ :NH3+ -169:sc= -0.013 (180deg=-0.128) USER MOD Single : A 16 SER OG : rot 138:sc= 1.31 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot -33:sc= 0.303 USER MOD Single : A 30 GLN : amide:sc= 1.05 K(o=1,f=-0.037) USER MOD Single : A 31 HIS : no HE2:sc= 0.272 K(o=0.27,f=-1.2) USER MOD Single : A 33 THR OG1 : rot 32:sc= 0.283 USER MOD Single : A 34 ASN : amide:sc=-0.00711 K(o=-0.0071,f=-0.63) USER MOD Single : A 38 ASN : amide:sc= 0 K(o=0,f=-0.62) USER MOD Single : A 40 MET CE :methyl -160:sc= -0.183 (180deg=-0.831) USER MOD Single : A 42 SER OG : rot -73:sc= 0.0833 USER MOD Single : A 43 TYR OH : rot -170:sc= 1.23 USER MOD Single : A 46 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 50 HIS : no HD1:sc= -0.0243 X(o=-0.024,f=0) USER MOD Single : A 53 THR OG1 : rot 180:sc= -0.0309 USER MOD Single : A 59 GLN : amide:sc= 0.333 X(o=0.33,f=0) USER MOD Single : A 65 ASN :FLIP amide:sc= -0.0312 F(o=-1.1,f=-0.031) USER MOD Single : A 67 HIS : no HD1:sc= 0 X(o=0,f=-0.0076) USER MOD Single : A 68 TYR OH : rot 33:sc= 1.06 USER MOD Single : A 69 HIS : no HD1:sc= 0 X(o=0,f=-0.0002) USER MOD Single : A 71 TYR OH : rot 180:sc= 0 USER MOD Single : A 72 HIS : no HD1:sc=-0.000862 X(o=-0.00086,f=-0.00086) USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A -1 0.884 11.253 -6.129 1.00 0.00 N ATOM 2 CA GLN A -1 1.601 10.197 -6.877 1.00 0.00 C ATOM 3 C GLN A -1 1.405 8.836 -6.216 1.00 0.00 C ATOM 4 O GLN A -1 2.239 7.941 -6.360 1.00 0.00 O ATOM 5 CB GLN A -1 3.098 10.517 -6.955 1.00 0.00 C ATOM 6 CG GLN A -1 3.409 11.834 -7.644 1.00 0.00 C ATOM 7 CD GLN A -1 4.898 12.110 -7.723 1.00 0.00 C ATOM 8 OE1 GLN A -1 5.562 11.730 -8.685 1.00 0.00 O ATOM 9 NE2 GLN A -1 5.433 12.765 -6.707 1.00 0.00 N ATOM 0 H1 GLN A -1 1.031 12.170 -6.596 1.00 0.00 H new ATOM 0 H2 GLN A -1 -0.133 11.034 -6.108 1.00 0.00 H new ATOM 0 H3 GLN A -1 1.249 11.298 -5.156 1.00 0.00 H new ATOM 0 HA GLN A -1 1.188 10.162 -7.885 1.00 0.00 H new ATOM 0 HB2 GLN A -1 3.508 10.540 -5.945 1.00 0.00 H new ATOM 0 HB3 GLN A -1 3.605 9.711 -7.486 1.00 0.00 H new ATOM 0 HG2 GLN A -1 2.991 11.821 -8.651 1.00 0.00 H new ATOM 0 HG3 GLN A -1 2.920 12.646 -7.106 1.00 0.00 H new ATOM 0 HE21 GLN A -1 4.847 13.063 -5.927 1.00 0.00 H new ATOM 0 HE22 GLN A -1 6.432 12.972 -6.703 1.00 0.00 H new ATOM 20 N SER A 0 0.309 8.678 -5.479 1.00 0.00 N ATOM 21 CA SER A 0 0.041 7.429 -4.782 1.00 0.00 C ATOM 22 C SER A 0 -1.459 7.237 -4.566 1.00 0.00 C ATOM 23 O SER A 0 -1.889 6.700 -3.545 1.00 0.00 O ATOM 24 CB SER A 0 0.776 7.403 -3.440 1.00 0.00 C ATOM 25 OG SER A 0 2.167 7.626 -3.613 1.00 0.00 O ATOM 0 H SER A 0 -0.403 9.397 -5.351 1.00 0.00 H new ATOM 0 HA SER A 0 0.405 6.609 -5.400 1.00 0.00 H new ATOM 0 HB2 SER A 0 0.362 8.166 -2.781 1.00 0.00 H new ATOM 0 HB3 SER A 0 0.617 6.441 -2.954 1.00 0.00 H new ATOM 0 HG SER A 0 2.613 7.606 -2.740 1.00 0.00 H new ATOM 31 N MET A 1 -2.248 7.695 -5.527 1.00 0.00 N ATOM 32 CA MET A 1 -3.688 7.498 -5.487 1.00 0.00 C ATOM 33 C MET A 1 -4.073 6.384 -6.454 1.00 0.00 C ATOM 34 O MET A 1 -3.286 6.037 -7.342 1.00 0.00 O ATOM 35 CB MET A 1 -4.417 8.801 -5.833 1.00 0.00 C ATOM 36 CG MET A 1 -5.931 8.732 -5.687 1.00 0.00 C ATOM 37 SD MET A 1 -6.753 10.274 -6.142 1.00 0.00 S ATOM 38 CE MET A 1 -6.058 11.401 -4.935 1.00 0.00 C ATOM 0 H MET A 1 -1.914 8.206 -6.344 1.00 0.00 H new ATOM 0 HA MET A 1 -3.986 7.208 -4.479 1.00 0.00 H new ATOM 0 HB2 MET A 1 -4.038 9.597 -5.191 1.00 0.00 H new ATOM 0 HB3 MET A 1 -4.175 9.077 -6.859 1.00 0.00 H new ATOM 0 HG2 MET A 1 -6.314 7.924 -6.310 1.00 0.00 H new ATOM 0 HG3 MET A 1 -6.180 8.484 -4.655 1.00 0.00 H new ATOM 0 HE1 MET A 1 -6.691 12.285 -4.856 1.00 0.00 H new ATOM 0 HE2 MET A 1 -6.003 10.907 -3.965 1.00 0.00 H new ATOM 0 HE3 MET A 1 -5.057 11.698 -5.249 1.00 0.00 H new ATOM 48 N ALA A 2 -5.272 5.833 -6.264 1.00 0.00 N ATOM 49 CA ALA A 2 -5.774 4.687 -7.037 1.00 0.00 C ATOM 50 C ALA A 2 -5.082 3.397 -6.609 1.00 0.00 C ATOM 51 O ALA A 2 -5.723 2.454 -6.147 1.00 0.00 O ATOM 52 CB ALA A 2 -5.643 4.914 -8.541 1.00 0.00 C ATOM 0 H ALA A 2 -5.932 6.170 -5.563 1.00 0.00 H new ATOM 0 HA ALA A 2 -6.838 4.588 -6.821 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -6.025 4.044 -9.075 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -6.216 5.796 -8.827 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -4.594 5.064 -8.796 1.00 0.00 H new ATOM 58 N LEU A 3 -3.778 3.363 -6.754 1.00 0.00 N ATOM 59 CA LEU A 3 -2.992 2.248 -6.254 1.00 0.00 C ATOM 60 C LEU A 3 -2.443 2.635 -4.898 1.00 0.00 C ATOM 61 O LEU A 3 -2.330 3.816 -4.579 1.00 0.00 O ATOM 62 CB LEU A 3 -1.829 1.834 -7.169 1.00 0.00 C ATOM 63 CG LEU A 3 -2.126 1.677 -8.658 1.00 0.00 C ATOM 64 CD1 LEU A 3 -2.240 3.031 -9.304 1.00 0.00 C ATOM 65 CD2 LEU A 3 -1.042 0.853 -9.338 1.00 0.00 C ATOM 0 H LEU A 3 -3.234 4.093 -7.214 1.00 0.00 H new ATOM 0 HA LEU A 3 -3.655 1.384 -6.204 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -1.036 2.574 -7.060 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.434 0.886 -6.803 1.00 0.00 H new ATOM 0 HG LEU A 3 -3.074 1.151 -8.771 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -2.452 2.911 -10.366 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -3.048 3.592 -8.834 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -1.303 3.573 -9.180 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -1.273 0.753 -10.399 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -0.079 1.351 -9.221 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -0.997 -0.136 -8.882 1.00 0.00 H new ATOM 77 N HIS A 4 -2.114 1.647 -4.105 1.00 0.00 N ATOM 78 CA HIS A 4 -1.702 1.886 -2.733 1.00 0.00 C ATOM 79 C HIS A 4 -0.242 1.557 -2.566 1.00 0.00 C ATOM 80 O HIS A 4 0.211 0.487 -2.958 1.00 0.00 O ATOM 81 CB HIS A 4 -2.536 1.066 -1.752 1.00 0.00 C ATOM 82 CG HIS A 4 -3.958 1.513 -1.671 1.00 0.00 C ATOM 83 ND1 HIS A 4 -4.418 2.401 -0.728 1.00 0.00 N ATOM 84 CD2 HIS A 4 -5.020 1.203 -2.440 1.00 0.00 C ATOM 85 CE1 HIS A 4 -5.702 2.621 -0.926 1.00 0.00 C ATOM 86 NE2 HIS A 4 -6.093 1.907 -1.958 1.00 0.00 N ATOM 0 H HIS A 4 -2.121 0.665 -4.381 1.00 0.00 H new ATOM 0 HA HIS A 4 -1.862 2.942 -2.514 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -2.508 0.018 -2.049 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -2.085 1.129 -0.761 1.00 0.00 H new ATOM 0 HD1 HIS A 4 -3.854 2.823 0.009 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -5.025 0.525 -3.281 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -6.328 3.277 -0.339 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -7.039 1.881 -2.338 1.00 0.00 H new ATOM 95 N TYR A 5 0.481 2.472 -1.968 1.00 0.00 N ATOM 96 CA TYR A 5 1.912 2.355 -1.879 1.00 0.00 C ATOM 97 C TYR A 5 2.339 1.877 -0.511 1.00 0.00 C ATOM 98 O TYR A 5 2.290 2.617 0.473 1.00 0.00 O ATOM 99 CB TYR A 5 2.554 3.697 -2.206 1.00 0.00 C ATOM 100 CG TYR A 5 2.736 3.922 -3.686 1.00 0.00 C ATOM 101 CD1 TYR A 5 1.718 3.644 -4.594 1.00 0.00 C ATOM 102 CD2 TYR A 5 3.934 4.404 -4.173 1.00 0.00 C ATOM 103 CE1 TYR A 5 1.900 3.843 -5.947 1.00 0.00 C ATOM 104 CE2 TYR A 5 4.124 4.608 -5.519 1.00 0.00 C ATOM 105 CZ TYR A 5 3.105 4.325 -6.404 1.00 0.00 C ATOM 106 OH TYR A 5 3.293 4.524 -7.749 1.00 0.00 O ATOM 0 H TYR A 5 0.097 3.311 -1.533 1.00 0.00 H new ATOM 0 HA TYR A 5 2.246 1.612 -2.603 1.00 0.00 H new ATOM 0 HB2 TYR A 5 1.938 4.497 -1.796 1.00 0.00 H new ATOM 0 HB3 TYR A 5 3.524 3.758 -1.713 1.00 0.00 H new ATOM 0 HD1 TYR A 5 0.772 3.267 -4.234 1.00 0.00 H new ATOM 0 HD2 TYR A 5 4.736 4.625 -3.484 1.00 0.00 H new ATOM 0 HE1 TYR A 5 1.103 3.622 -6.642 1.00 0.00 H new ATOM 0 HE2 TYR A 5 5.067 4.988 -5.882 1.00 0.00 H new ATOM 0 HH TYR A 5 4.197 4.869 -7.905 1.00 0.00 H new ATOM 116 N TYR A 6 2.749 0.627 -0.459 1.00 0.00 N ATOM 117 CA TYR A 6 3.346 0.070 0.728 1.00 0.00 C ATOM 118 C TYR A 6 4.772 -0.309 0.426 1.00 0.00 C ATOM 119 O TYR A 6 5.070 -0.851 -0.637 1.00 0.00 O ATOM 120 CB TYR A 6 2.573 -1.145 1.219 1.00 0.00 C ATOM 121 CG TYR A 6 1.213 -0.800 1.763 1.00 0.00 C ATOM 122 CD1 TYR A 6 1.078 -0.192 3.006 1.00 0.00 C ATOM 123 CD2 TYR A 6 0.067 -1.082 1.035 1.00 0.00 C ATOM 124 CE1 TYR A 6 -0.174 0.122 3.506 1.00 0.00 C ATOM 125 CE2 TYR A 6 -1.182 -0.770 1.526 1.00 0.00 C ATOM 126 CZ TYR A 6 -1.298 -0.170 2.761 1.00 0.00 C ATOM 127 OH TYR A 6 -2.548 0.138 3.249 1.00 0.00 O ATOM 0 H TYR A 6 2.676 -0.027 -1.238 1.00 0.00 H new ATOM 0 HA TYR A 6 3.319 0.819 1.520 1.00 0.00 H new ATOM 0 HB2 TYR A 6 2.460 -1.853 0.398 1.00 0.00 H new ATOM 0 HB3 TYR A 6 3.151 -1.647 1.995 1.00 0.00 H new ATOM 0 HD1 TYR A 6 1.959 0.038 3.587 1.00 0.00 H new ATOM 0 HD2 TYR A 6 0.155 -1.554 0.067 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -0.270 0.593 4.473 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -2.065 -0.994 0.946 1.00 0.00 H new ATOM 0 HH TYR A 6 -3.229 -0.133 2.599 1.00 0.00 H new ATOM 137 N CYS A 7 5.650 -0.002 1.347 1.00 0.00 N ATOM 138 CA CYS A 7 7.053 -0.255 1.158 1.00 0.00 C ATOM 139 C CYS A 7 7.386 -1.730 1.268 1.00 0.00 C ATOM 140 O CYS A 7 7.048 -2.389 2.258 1.00 0.00 O ATOM 141 CB CYS A 7 7.871 0.463 2.207 1.00 0.00 C ATOM 142 SG CYS A 7 9.487 -0.300 2.379 1.00 0.00 S ATOM 0 H CYS A 7 5.414 0.427 2.242 1.00 0.00 H new ATOM 0 HA CYS A 7 7.292 0.104 0.157 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.985 1.512 1.932 1.00 0.00 H new ATOM 0 HB3 CYS A 7 7.348 0.439 3.163 1.00 0.00 H new ATOM 147 N ARG A 8 8.082 -2.224 0.263 1.00 0.00 N ATOM 148 CA ARG A 8 8.758 -3.499 0.368 1.00 0.00 C ATOM 149 C ARG A 8 10.061 -3.311 1.150 1.00 0.00 C ATOM 150 O ARG A 8 10.894 -2.482 0.773 1.00 0.00 O ATOM 151 CB ARG A 8 9.037 -4.091 -1.021 1.00 0.00 C ATOM 152 CG ARG A 8 9.491 -3.070 -2.052 1.00 0.00 C ATOM 153 CD ARG A 8 10.025 -3.739 -3.305 1.00 0.00 C ATOM 154 NE ARG A 8 11.339 -4.339 -3.084 1.00 0.00 N ATOM 155 CZ ARG A 8 11.766 -5.431 -3.718 1.00 0.00 C ATOM 156 NH1 ARG A 8 10.975 -6.053 -4.585 1.00 0.00 N ATOM 157 NH2 ARG A 8 12.982 -5.899 -3.483 1.00 0.00 N ATOM 0 H ARG A 8 8.193 -1.759 -0.638 1.00 0.00 H new ATOM 0 HA ARG A 8 8.115 -4.202 0.898 1.00 0.00 H new ATOM 0 HB2 ARG A 8 9.802 -4.862 -0.928 1.00 0.00 H new ATOM 0 HB3 ARG A 8 8.133 -4.580 -1.384 1.00 0.00 H new ATOM 0 HG2 ARG A 8 8.656 -2.421 -2.314 1.00 0.00 H new ATOM 0 HG3 ARG A 8 10.265 -2.435 -1.620 1.00 0.00 H new ATOM 0 HD2 ARG A 8 9.325 -4.508 -3.633 1.00 0.00 H new ATOM 0 HD3 ARG A 8 10.091 -3.005 -4.108 1.00 0.00 H new ATOM 0 HE ARG A 8 11.963 -3.898 -2.408 1.00 0.00 H new ATOM 0 HH11 ARG A 8 10.037 -5.695 -4.768 1.00 0.00 H new ATOM 0 HH12 ARG A 8 11.305 -6.888 -5.068 1.00 0.00 H new ATOM 0 HH21 ARG A 8 13.591 -5.424 -2.817 1.00 0.00 H new ATOM 0 HH22 ARG A 8 13.309 -6.735 -3.968 1.00 0.00 H new ATOM 171 N HIS A 9 10.167 -4.034 2.270 1.00 0.00 N ATOM 172 CA HIS A 9 11.366 -4.098 3.135 1.00 0.00 C ATOM 173 C HIS A 9 11.212 -3.261 4.408 1.00 0.00 C ATOM 174 O HIS A 9 11.205 -3.815 5.503 1.00 0.00 O ATOM 175 CB HIS A 9 12.669 -3.714 2.411 1.00 0.00 C ATOM 176 CG HIS A 9 13.913 -4.036 3.189 1.00 0.00 C ATOM 177 ND1 HIS A 9 14.576 -3.123 3.983 1.00 0.00 N ATOM 178 CD2 HIS A 9 14.611 -5.190 3.290 1.00 0.00 C ATOM 179 CE1 HIS A 9 15.625 -3.705 4.536 1.00 0.00 C ATOM 180 NE2 HIS A 9 15.668 -4.959 4.133 1.00 0.00 N ATOM 0 H HIS A 9 9.401 -4.611 2.617 1.00 0.00 H new ATOM 0 HA HIS A 9 11.446 -5.148 3.415 1.00 0.00 H new ATOM 0 HB2 HIS A 9 12.707 -4.232 1.453 1.00 0.00 H new ATOM 0 HB3 HIS A 9 12.653 -2.646 2.196 1.00 0.00 H new ATOM 0 HD2 HIS A 9 14.379 -6.123 2.797 1.00 0.00 H new ATOM 0 HE1 HIS A 9 16.329 -3.233 5.205 1.00 0.00 H new ATOM 0 HE2 HIS A 9 16.372 -5.645 4.404 1.00 0.00 H new ATOM 189 N CYS A 10 11.084 -1.937 4.286 1.00 0.00 N ATOM 190 CA CYS A 10 11.045 -1.092 5.485 1.00 0.00 C ATOM 191 C CYS A 10 9.636 -1.094 6.098 1.00 0.00 C ATOM 192 O CYS A 10 9.459 -0.721 7.256 1.00 0.00 O ATOM 193 CB CYS A 10 11.497 0.359 5.210 1.00 0.00 C ATOM 194 SG CYS A 10 12.614 0.594 3.800 1.00 0.00 S ATOM 0 H CYS A 10 11.008 -1.438 3.400 1.00 0.00 H new ATOM 0 HA CYS A 10 11.754 -1.522 6.192 1.00 0.00 H new ATOM 0 HB2 CYS A 10 10.609 0.970 5.050 1.00 0.00 H new ATOM 0 HB3 CYS A 10 11.989 0.740 6.105 1.00 0.00 H new ATOM 199 N GLY A 11 8.631 -1.502 5.311 1.00 0.00 N ATOM 200 CA GLY A 11 7.289 -1.685 5.848 1.00 0.00 C ATOM 201 C GLY A 11 6.547 -0.383 6.088 1.00 0.00 C ATOM 202 O GLY A 11 5.573 -0.347 6.839 1.00 0.00 O ATOM 0 H GLY A 11 8.725 -1.707 4.316 1.00 0.00 H new ATOM 0 HA2 GLY A 11 6.712 -2.300 5.158 1.00 0.00 H new ATOM 0 HA3 GLY A 11 7.354 -2.234 6.787 1.00 0.00 H new ATOM 206 N VAL A 12 7.007 0.683 5.456 1.00 0.00 N ATOM 207 CA VAL A 12 6.384 1.984 5.582 1.00 0.00 C ATOM 208 C VAL A 12 5.370 2.242 4.475 1.00 0.00 C ATOM 209 O VAL A 12 5.553 1.839 3.331 1.00 0.00 O ATOM 210 CB VAL A 12 7.446 3.106 5.622 1.00 0.00 C ATOM 211 CG1 VAL A 12 8.440 2.957 4.488 1.00 0.00 C ATOM 212 CG2 VAL A 12 6.803 4.475 5.571 1.00 0.00 C ATOM 0 H VAL A 12 7.822 0.668 4.843 1.00 0.00 H new ATOM 0 HA VAL A 12 5.842 1.988 6.528 1.00 0.00 H new ATOM 0 HB VAL A 12 7.980 3.012 6.568 1.00 0.00 H new ATOM 0 HG11 VAL A 12 9.175 3.760 4.541 1.00 0.00 H new ATOM 0 HG12 VAL A 12 8.946 1.995 4.572 1.00 0.00 H new ATOM 0 HG13 VAL A 12 7.915 3.009 3.534 1.00 0.00 H new ATOM 0 HG21 VAL A 12 7.577 5.242 5.601 1.00 0.00 H new ATOM 0 HG22 VAL A 12 6.230 4.574 4.649 1.00 0.00 H new ATOM 0 HG23 VAL A 12 6.138 4.597 6.426 1.00 0.00 H new ATOM 222 N LYS A 13 4.291 2.905 4.841 1.00 0.00 N ATOM 223 CA LYS A 13 3.239 3.246 3.895 1.00 0.00 C ATOM 224 C LYS A 13 3.640 4.504 3.130 1.00 0.00 C ATOM 225 O LYS A 13 3.718 5.587 3.709 1.00 0.00 O ATOM 226 CB LYS A 13 1.920 3.468 4.640 1.00 0.00 C ATOM 227 CG LYS A 13 1.576 2.360 5.627 1.00 0.00 C ATOM 228 CD LYS A 13 0.233 2.598 6.308 1.00 0.00 C ATOM 229 CE LYS A 13 0.237 3.848 7.180 1.00 0.00 C ATOM 230 NZ LYS A 13 1.204 3.752 8.307 1.00 0.00 N ATOM 0 H LYS A 13 4.116 3.222 5.795 1.00 0.00 H new ATOM 0 HA LYS A 13 3.101 2.428 3.188 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.972 4.416 5.176 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.113 3.557 3.912 1.00 0.00 H new ATOM 0 HG2 LYS A 13 1.553 1.404 5.105 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.359 2.292 6.383 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -0.545 2.690 5.550 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -0.019 1.732 6.920 1.00 0.00 H new ATOM 0 HE2 LYS A 13 0.484 4.715 6.566 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -0.764 4.013 7.577 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 1.040 4.534 8.972 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 1.074 2.845 8.800 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 2.174 3.809 7.938 1.00 0.00 H new ATOM 244 N VAL A 14 3.895 4.366 1.835 1.00 0.00 N ATOM 245 CA VAL A 14 4.464 5.466 1.062 1.00 0.00 C ATOM 246 C VAL A 14 3.385 6.356 0.459 1.00 0.00 C ATOM 247 O VAL A 14 3.666 7.479 0.045 1.00 0.00 O ATOM 248 CB VAL A 14 5.385 4.986 -0.084 1.00 0.00 C ATOM 249 CG1 VAL A 14 6.653 5.824 -0.124 1.00 0.00 C ATOM 250 CG2 VAL A 14 5.722 3.507 0.032 1.00 0.00 C ATOM 0 H VAL A 14 3.720 3.514 1.302 1.00 0.00 H new ATOM 0 HA VAL A 14 5.058 6.032 1.779 1.00 0.00 H new ATOM 0 HB VAL A 14 4.841 5.117 -1.019 1.00 0.00 H new ATOM 0 HG11 VAL A 14 7.293 5.477 -0.935 1.00 0.00 H new ATOM 0 HG12 VAL A 14 6.393 6.870 -0.289 1.00 0.00 H new ATOM 0 HG13 VAL A 14 7.183 5.727 0.824 1.00 0.00 H new ATOM 0 HG21 VAL A 14 6.371 3.216 -0.794 1.00 0.00 H new ATOM 0 HG22 VAL A 14 6.233 3.323 0.977 1.00 0.00 H new ATOM 0 HG23 VAL A 14 4.804 2.921 -0.003 1.00 0.00 H new ATOM 260 N GLY A 15 2.158 5.861 0.406 1.00 0.00 N ATOM 261 CA GLY A 15 1.094 6.624 -0.210 1.00 0.00 C ATOM 262 C GLY A 15 0.228 7.311 0.814 1.00 0.00 C ATOM 263 O GLY A 15 0.058 8.531 0.787 1.00 0.00 O ATOM 0 H GLY A 15 1.881 4.951 0.776 1.00 0.00 H new ATOM 0 HA2 GLY A 15 1.523 7.369 -0.881 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.479 5.962 -0.820 1.00 0.00 H new ATOM 267 N SER A 16 -0.314 6.525 1.721 1.00 0.00 N ATOM 268 CA SER A 16 -1.139 7.048 2.783 1.00 0.00 C ATOM 269 C SER A 16 -0.343 7.166 4.073 1.00 0.00 C ATOM 270 O SER A 16 0.146 6.169 4.610 1.00 0.00 O ATOM 271 CB SER A 16 -2.349 6.144 2.982 1.00 0.00 C ATOM 272 OG SER A 16 -3.155 6.132 1.818 1.00 0.00 O ATOM 0 H SER A 16 -0.195 5.512 1.741 1.00 0.00 H new ATOM 0 HA SER A 16 -1.481 8.045 2.507 1.00 0.00 H new ATOM 0 HB2 SER A 16 -2.020 5.131 3.214 1.00 0.00 H new ATOM 0 HB3 SER A 16 -2.934 6.492 3.833 1.00 0.00 H new ATOM 0 HG SER A 16 -3.453 5.216 1.636 1.00 0.00 H new ATOM 278 N LEU A 17 -0.205 8.388 4.557 1.00 0.00 N ATOM 279 CA LEU A 17 0.533 8.648 5.780 1.00 0.00 C ATOM 280 C LEU A 17 -0.424 9.058 6.879 1.00 0.00 C ATOM 281 O LEU A 17 -0.071 9.080 8.057 1.00 0.00 O ATOM 282 CB LEU A 17 1.584 9.743 5.564 1.00 0.00 C ATOM 283 CG LEU A 17 1.062 11.049 4.958 1.00 0.00 C ATOM 284 CD1 LEU A 17 1.826 12.234 5.516 1.00 0.00 C ATOM 285 CD2 LEU A 17 1.187 11.015 3.442 1.00 0.00 C ATOM 0 H LEU A 17 -0.597 9.221 4.118 1.00 0.00 H new ATOM 0 HA LEU A 17 1.049 7.733 6.072 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.050 9.969 6.523 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.366 9.349 4.915 1.00 0.00 H new ATOM 0 HG LEU A 17 0.010 11.155 5.222 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.443 13.154 5.075 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.701 12.271 6.598 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.884 12.130 5.276 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.812 11.950 3.025 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.234 10.888 3.166 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.605 10.182 3.047 1.00 0.00 H new ATOM 297 N GLU A 18 -1.641 9.373 6.477 1.00 0.00 N ATOM 298 CA GLU A 18 -2.673 9.794 7.404 1.00 0.00 C ATOM 299 C GLU A 18 -3.336 8.597 8.075 1.00 0.00 C ATOM 300 O GLU A 18 -3.682 7.619 7.412 1.00 0.00 O ATOM 301 CB GLU A 18 -3.736 10.611 6.678 1.00 0.00 C ATOM 302 CG GLU A 18 -3.215 11.896 6.065 1.00 0.00 C ATOM 303 CD GLU A 18 -4.254 12.567 5.201 1.00 0.00 C ATOM 304 OE1 GLU A 18 -4.404 12.164 4.026 1.00 0.00 O ATOM 305 OE2 GLU A 18 -4.939 13.488 5.691 1.00 0.00 O ATOM 0 H GLU A 18 -1.941 9.344 5.502 1.00 0.00 H new ATOM 0 HA GLU A 18 -2.196 10.406 8.170 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -4.176 9.998 5.892 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -4.535 10.853 7.379 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -2.906 12.578 6.858 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -2.329 11.680 5.467 1.00 0.00 H new ATOM 312 N SER A 19 -3.502 8.676 9.386 1.00 0.00 N ATOM 313 CA SER A 19 -4.257 7.674 10.123 1.00 0.00 C ATOM 314 C SER A 19 -5.522 8.285 10.724 1.00 0.00 C ATOM 315 O SER A 19 -6.428 7.565 11.143 1.00 0.00 O ATOM 316 CB SER A 19 -3.398 7.056 11.226 1.00 0.00 C ATOM 317 OG SER A 19 -2.269 6.384 10.688 1.00 0.00 O ATOM 0 H SER A 19 -3.123 9.426 9.963 1.00 0.00 H new ATOM 0 HA SER A 19 -4.547 6.889 9.425 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.067 7.836 11.911 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.998 6.355 11.807 1.00 0.00 H new ATOM 0 HG SER A 19 -1.738 6.001 11.417 1.00 0.00 H new ATOM 323 N SER A 20 -5.580 9.615 10.766 1.00 0.00 N ATOM 324 CA SER A 20 -6.750 10.311 11.291 1.00 0.00 C ATOM 325 C SER A 20 -7.953 10.097 10.378 1.00 0.00 C ATOM 326 O SER A 20 -8.952 9.498 10.776 1.00 0.00 O ATOM 327 CB SER A 20 -6.464 11.807 11.439 1.00 0.00 C ATOM 328 OG SER A 20 -5.366 12.042 12.304 1.00 0.00 O ATOM 0 H SER A 20 -4.832 10.229 10.444 1.00 0.00 H new ATOM 0 HA SER A 20 -6.978 9.900 12.274 1.00 0.00 H new ATOM 0 HB2 SER A 20 -6.256 12.237 10.460 1.00 0.00 H new ATOM 0 HB3 SER A 20 -7.349 12.311 11.827 1.00 0.00 H new ATOM 0 HG SER A 20 -5.207 13.006 12.377 1.00 0.00 H new ATOM 334 N MET A 21 -7.858 10.595 9.155 1.00 0.00 N ATOM 335 CA MET A 21 -8.897 10.370 8.164 1.00 0.00 C ATOM 336 C MET A 21 -8.373 9.413 7.113 1.00 0.00 C ATOM 337 O MET A 21 -7.798 9.820 6.101 1.00 0.00 O ATOM 338 CB MET A 21 -9.327 11.679 7.518 1.00 0.00 C ATOM 339 CG MET A 21 -9.837 12.709 8.511 1.00 0.00 C ATOM 340 SD MET A 21 -10.337 14.253 7.728 1.00 0.00 S ATOM 341 CE MET A 21 -10.848 15.198 9.163 1.00 0.00 C ATOM 0 H MET A 21 -7.073 11.157 8.826 1.00 0.00 H new ATOM 0 HA MET A 21 -9.771 9.940 8.654 1.00 0.00 H new ATOM 0 HB2 MET A 21 -8.482 12.100 6.972 1.00 0.00 H new ATOM 0 HB3 MET A 21 -10.109 11.474 6.786 1.00 0.00 H new ATOM 0 HG2 MET A 21 -10.685 12.293 9.055 1.00 0.00 H new ATOM 0 HG3 MET A 21 -9.058 12.916 9.245 1.00 0.00 H new ATOM 0 HE1 MET A 21 -11.187 16.185 8.847 1.00 0.00 H new ATOM 0 HE2 MET A 21 -11.662 14.679 9.669 1.00 0.00 H new ATOM 0 HE3 MET A 21 -10.006 15.306 9.847 1.00 0.00 H new ATOM 351 N VAL A 22 -8.563 8.139 7.375 1.00 0.00 N ATOM 352 CA VAL A 22 -7.977 7.091 6.557 1.00 0.00 C ATOM 353 C VAL A 22 -9.053 6.131 6.034 1.00 0.00 C ATOM 354 O VAL A 22 -8.754 5.115 5.407 1.00 0.00 O ATOM 355 CB VAL A 22 -6.898 6.329 7.368 1.00 0.00 C ATOM 356 CG1 VAL A 22 -7.522 5.540 8.507 1.00 0.00 C ATOM 357 CG2 VAL A 22 -6.057 5.426 6.477 1.00 0.00 C ATOM 0 H VAL A 22 -9.124 7.798 8.155 1.00 0.00 H new ATOM 0 HA VAL A 22 -7.502 7.551 5.691 1.00 0.00 H new ATOM 0 HB VAL A 22 -6.232 7.076 7.800 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -6.741 5.016 9.058 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -8.044 6.222 9.178 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -8.229 4.816 8.103 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -5.312 4.909 7.082 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -6.701 4.693 5.990 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -5.555 6.028 5.720 1.00 0.00 H new ATOM 367 N SER A 23 -10.316 6.478 6.259 1.00 0.00 N ATOM 368 CA SER A 23 -11.424 5.659 5.778 1.00 0.00 C ATOM 369 C SER A 23 -11.479 5.683 4.252 1.00 0.00 C ATOM 370 O SER A 23 -12.040 4.792 3.623 1.00 0.00 O ATOM 371 CB SER A 23 -12.750 6.152 6.369 1.00 0.00 C ATOM 372 OG SER A 23 -13.832 5.315 5.987 1.00 0.00 O ATOM 0 H SER A 23 -10.597 7.316 6.768 1.00 0.00 H new ATOM 0 HA SER A 23 -11.262 4.631 6.103 1.00 0.00 H new ATOM 0 HB2 SER A 23 -12.677 6.181 7.456 1.00 0.00 H new ATOM 0 HB3 SER A 23 -12.942 7.172 6.035 1.00 0.00 H new ATOM 0 HG SER A 23 -14.663 5.655 6.380 1.00 0.00 H new ATOM 378 N THR A 24 -10.866 6.704 3.665 1.00 0.00 N ATOM 379 CA THR A 24 -10.810 6.836 2.217 1.00 0.00 C ATOM 380 C THR A 24 -9.718 5.932 1.633 1.00 0.00 C ATOM 381 O THR A 24 -9.615 5.762 0.417 1.00 0.00 O ATOM 382 CB THR A 24 -10.553 8.308 1.808 1.00 0.00 C ATOM 383 OG1 THR A 24 -10.593 8.454 0.382 1.00 0.00 O ATOM 384 CG2 THR A 24 -9.205 8.793 2.328 1.00 0.00 C ATOM 0 H THR A 24 -10.399 7.455 4.174 1.00 0.00 H new ATOM 0 HA THR A 24 -11.774 6.526 1.815 1.00 0.00 H new ATOM 0 HB THR A 24 -11.342 8.914 2.253 1.00 0.00 H new ATOM 0 HG1 THR A 24 -10.256 7.636 -0.040 1.00 0.00 H new ATOM 0 HG21 THR A 24 -9.050 9.829 2.027 1.00 0.00 H new ATOM 0 HG22 THR A 24 -9.189 8.725 3.416 1.00 0.00 H new ATOM 0 HG23 THR A 24 -8.411 8.172 1.914 1.00 0.00 H new ATOM 392 N ASP A 25 -8.916 5.334 2.508 1.00 0.00 N ATOM 393 CA ASP A 25 -7.805 4.509 2.081 1.00 0.00 C ATOM 394 C ASP A 25 -8.234 3.062 2.117 1.00 0.00 C ATOM 395 O ASP A 25 -7.605 2.182 1.529 1.00 0.00 O ATOM 396 CB ASP A 25 -6.610 4.735 3.006 1.00 0.00 C ATOM 397 CG ASP A 25 -5.383 3.939 2.610 1.00 0.00 C ATOM 398 OD1 ASP A 25 -4.840 4.175 1.514 1.00 0.00 O ATOM 399 OD2 ASP A 25 -4.932 3.094 3.408 1.00 0.00 O ATOM 0 H ASP A 25 -9.020 5.409 3.520 1.00 0.00 H new ATOM 0 HA ASP A 25 -7.509 4.774 1.066 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -6.360 5.796 3.011 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -6.893 4.469 4.025 1.00 0.00 H new ATOM 404 N SER A 26 -9.333 2.836 2.807 1.00 0.00 N ATOM 405 CA SER A 26 -9.798 1.499 3.070 1.00 0.00 C ATOM 406 C SER A 26 -11.287 1.493 3.400 1.00 0.00 C ATOM 407 O SER A 26 -11.682 1.794 4.529 1.00 0.00 O ATOM 408 CB SER A 26 -8.993 0.937 4.231 1.00 0.00 C ATOM 409 OG SER A 26 -9.150 -0.468 4.339 1.00 0.00 O ATOM 0 H SER A 26 -9.922 3.572 3.197 1.00 0.00 H new ATOM 0 HA SER A 26 -9.660 0.881 2.183 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.939 1.177 4.094 1.00 0.00 H new ATOM 0 HB3 SER A 26 -9.310 1.412 5.159 1.00 0.00 H new ATOM 0 HG SER A 26 -8.619 -0.799 5.093 1.00 0.00 H new ATOM 415 N LEU A 27 -12.097 1.156 2.396 1.00 0.00 N ATOM 416 CA LEU A 27 -13.544 1.044 2.534 1.00 0.00 C ATOM 417 C LEU A 27 -14.191 2.394 2.784 1.00 0.00 C ATOM 418 O LEU A 27 -14.315 2.858 3.922 1.00 0.00 O ATOM 419 CB LEU A 27 -13.927 0.066 3.636 1.00 0.00 C ATOM 420 CG LEU A 27 -13.423 -1.354 3.457 1.00 0.00 C ATOM 421 CD1 LEU A 27 -14.065 -2.259 4.484 1.00 0.00 C ATOM 422 CD2 LEU A 27 -13.707 -1.845 2.057 1.00 0.00 C ATOM 0 H LEU A 27 -11.760 0.952 1.455 1.00 0.00 H new ATOM 0 HA LEU A 27 -13.920 0.658 1.587 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -13.550 0.449 4.584 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -15.014 0.040 3.712 1.00 0.00 H new ATOM 0 HG LEU A 27 -12.343 -1.368 3.605 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -13.700 -3.277 4.351 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -13.811 -1.911 5.485 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -15.147 -2.243 4.357 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -13.338 -2.865 1.947 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -14.782 -1.826 1.876 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -13.206 -1.199 1.336 1.00 0.00 H new ATOM 434 N GLY A 28 -14.628 2.998 1.704 1.00 0.00 N ATOM 435 CA GLY A 28 -15.241 4.305 1.774 1.00 0.00 C ATOM 436 C GLY A 28 -16.719 4.246 1.473 1.00 0.00 C ATOM 437 O GLY A 28 -17.157 4.627 0.390 1.00 0.00 O ATOM 0 H GLY A 28 -14.571 2.605 0.764 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -15.089 4.725 2.768 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -14.752 4.975 1.066 1.00 0.00 H new ATOM 441 N PHE A 29 -17.491 3.755 2.431 1.00 0.00 N ATOM 442 CA PHE A 29 -18.920 3.647 2.272 1.00 0.00 C ATOM 443 C PHE A 29 -19.573 4.961 2.680 1.00 0.00 C ATOM 444 O PHE A 29 -18.901 5.984 2.818 1.00 0.00 O ATOM 445 CB PHE A 29 -19.467 2.501 3.133 1.00 0.00 C ATOM 446 CG PHE A 29 -18.755 1.190 2.950 1.00 0.00 C ATOM 447 CD1 PHE A 29 -17.931 0.691 3.947 1.00 0.00 C ATOM 448 CD2 PHE A 29 -18.921 0.450 1.792 1.00 0.00 C ATOM 449 CE1 PHE A 29 -17.291 -0.518 3.793 1.00 0.00 C ATOM 450 CE2 PHE A 29 -18.278 -0.761 1.631 1.00 0.00 C ATOM 451 CZ PHE A 29 -17.461 -1.246 2.632 1.00 0.00 C ATOM 0 H PHE A 29 -17.141 3.425 3.330 1.00 0.00 H new ATOM 0 HA PHE A 29 -19.149 3.435 1.228 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -19.405 2.790 4.182 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -20.523 2.362 2.902 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -17.789 1.258 4.855 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -19.560 0.824 1.006 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -16.656 -0.897 4.580 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -18.414 -1.328 0.722 1.00 0.00 H new ATOM 0 HZ PHE A 29 -16.956 -2.192 2.508 1.00 0.00 H new ATOM 461 N GLN A 30 -20.869 4.922 2.875 1.00 0.00 N ATOM 462 CA GLN A 30 -21.628 6.086 3.312 1.00 0.00 C ATOM 463 C GLN A 30 -22.521 5.696 4.474 1.00 0.00 C ATOM 464 O GLN A 30 -22.318 6.119 5.614 1.00 0.00 O ATOM 465 CB GLN A 30 -22.488 6.629 2.168 1.00 0.00 C ATOM 466 CG GLN A 30 -21.692 7.179 0.999 1.00 0.00 C ATOM 467 CD GLN A 30 -21.005 8.488 1.330 1.00 0.00 C ATOM 468 OE1 GLN A 30 -21.563 9.565 1.127 1.00 0.00 O ATOM 469 NE2 GLN A 30 -19.797 8.407 1.857 1.00 0.00 N ATOM 0 H GLN A 30 -21.435 4.085 2.737 1.00 0.00 H new ATOM 0 HA GLN A 30 -20.930 6.863 3.624 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -23.138 5.832 1.807 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -23.134 7.417 2.556 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -20.944 6.446 0.696 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -22.357 7.326 0.148 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -19.367 7.495 2.010 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -19.293 9.257 2.111 1.00 0.00 H new ATOM 478 N HIS A 31 -23.496 4.865 4.168 1.00 0.00 N ATOM 479 CA HIS A 31 -24.421 4.347 5.163 1.00 0.00 C ATOM 480 C HIS A 31 -23.963 2.973 5.628 1.00 0.00 C ATOM 481 O HIS A 31 -24.268 1.969 4.988 1.00 0.00 O ATOM 482 CB HIS A 31 -25.826 4.251 4.557 1.00 0.00 C ATOM 483 CG HIS A 31 -26.861 3.683 5.481 1.00 0.00 C ATOM 484 ND1 HIS A 31 -27.172 2.338 5.534 1.00 0.00 N ATOM 485 CD2 HIS A 31 -27.667 4.288 6.382 1.00 0.00 C ATOM 486 CE1 HIS A 31 -28.125 2.145 6.424 1.00 0.00 C ATOM 487 NE2 HIS A 31 -28.442 3.311 6.953 1.00 0.00 N ATOM 0 H HIS A 31 -23.672 4.527 3.222 1.00 0.00 H new ATOM 0 HA HIS A 31 -24.444 5.021 6.019 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -26.142 5.246 4.244 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -25.780 3.634 3.659 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -26.733 1.608 4.972 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -27.695 5.343 6.610 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -28.570 1.194 6.677 1.00 0.00 H new ATOM 496 N LEU A 32 -23.221 2.915 6.727 1.00 0.00 N ATOM 497 CA LEU A 32 -22.784 1.625 7.230 1.00 0.00 C ATOM 498 C LEU A 32 -22.654 1.570 8.741 1.00 0.00 C ATOM 499 O LEU A 32 -22.356 2.556 9.418 1.00 0.00 O ATOM 500 CB LEU A 32 -21.484 1.124 6.555 1.00 0.00 C ATOM 501 CG LEU A 32 -20.170 1.918 6.764 1.00 0.00 C ATOM 502 CD1 LEU A 32 -20.350 3.412 6.579 1.00 0.00 C ATOM 503 CD2 LEU A 32 -19.552 1.617 8.123 1.00 0.00 C ATOM 0 H LEU A 32 -22.918 3.722 7.272 1.00 0.00 H new ATOM 0 HA LEU A 32 -23.589 0.943 6.955 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -21.309 0.104 6.897 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -21.670 1.073 5.482 1.00 0.00 H new ATOM 0 HG LEU A 32 -19.484 1.581 5.987 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -19.397 3.916 6.738 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -20.703 3.613 5.568 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -21.080 3.782 7.299 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -18.632 2.189 8.239 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -20.253 1.893 8.911 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -19.329 0.552 8.193 1.00 0.00 H new ATOM 515 N THR A 33 -22.906 0.379 9.229 1.00 0.00 N ATOM 516 CA THR A 33 -22.698 0.001 10.604 1.00 0.00 C ATOM 517 C THR A 33 -22.218 -1.451 10.588 1.00 0.00 C ATOM 518 O THR A 33 -21.774 -1.918 9.537 1.00 0.00 O ATOM 519 CB THR A 33 -23.998 0.168 11.429 1.00 0.00 C ATOM 520 OG1 THR A 33 -23.768 -0.151 12.809 1.00 0.00 O ATOM 521 CG2 THR A 33 -25.117 -0.705 10.879 1.00 0.00 C ATOM 0 H THR A 33 -23.275 -0.381 8.657 1.00 0.00 H new ATOM 0 HA THR A 33 -21.957 0.642 11.082 1.00 0.00 H new ATOM 0 HB THR A 33 -24.303 1.211 11.351 1.00 0.00 H new ATOM 0 HG1 THR A 33 -22.848 0.086 13.051 1.00 0.00 H new ATOM 0 HG21 THR A 33 -26.016 -0.565 11.479 1.00 0.00 H new ATOM 0 HG22 THR A 33 -25.323 -0.424 9.846 1.00 0.00 H new ATOM 0 HG23 THR A 33 -24.814 -1.751 10.917 1.00 0.00 H new ATOM 529 N ASN A 34 -22.320 -2.162 11.702 1.00 0.00 N ATOM 530 CA ASN A 34 -21.844 -3.548 11.779 1.00 0.00 C ATOM 531 C ASN A 34 -22.385 -4.393 10.628 1.00 0.00 C ATOM 532 O ASN A 34 -21.634 -5.109 9.962 1.00 0.00 O ATOM 533 CB ASN A 34 -22.253 -4.192 13.105 1.00 0.00 C ATOM 534 CG ASN A 34 -21.636 -3.510 14.304 1.00 0.00 C ATOM 535 OD1 ASN A 34 -20.523 -2.993 14.241 1.00 0.00 O ATOM 536 ND2 ASN A 34 -22.359 -3.499 15.408 1.00 0.00 N ATOM 0 H ASN A 34 -22.727 -1.808 12.568 1.00 0.00 H new ATOM 0 HA ASN A 34 -20.757 -3.514 11.709 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -23.339 -4.165 13.197 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -21.960 -5.242 13.099 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -21.998 -3.050 16.250 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -23.279 -3.939 15.420 1.00 0.00 H new ATOM 543 N GLU A 35 -23.684 -4.288 10.379 1.00 0.00 N ATOM 544 CA GLU A 35 -24.328 -5.098 9.355 1.00 0.00 C ATOM 545 C GLU A 35 -23.918 -4.668 7.944 1.00 0.00 C ATOM 546 O GLU A 35 -23.676 -5.518 7.083 1.00 0.00 O ATOM 547 CB GLU A 35 -25.852 -5.067 9.510 1.00 0.00 C ATOM 548 CG GLU A 35 -26.463 -3.691 9.341 1.00 0.00 C ATOM 549 CD GLU A 35 -27.974 -3.717 9.388 1.00 0.00 C ATOM 550 OE1 GLU A 35 -28.553 -3.311 10.418 1.00 0.00 O ATOM 551 OE2 GLU A 35 -28.593 -4.147 8.393 1.00 0.00 O ATOM 0 H GLU A 35 -24.311 -3.651 10.871 1.00 0.00 H new ATOM 0 HA GLU A 35 -23.988 -6.124 9.495 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -26.295 -5.742 8.777 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -26.114 -5.451 10.496 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -26.090 -3.033 10.126 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -26.140 -3.268 8.390 1.00 0.00 H new ATOM 558 N GLU A 36 -23.798 -3.362 7.710 1.00 0.00 N ATOM 559 CA GLU A 36 -23.486 -2.866 6.381 1.00 0.00 C ATOM 560 C GLU A 36 -22.014 -3.093 6.080 1.00 0.00 C ATOM 561 O GLU A 36 -21.626 -3.275 4.935 1.00 0.00 O ATOM 562 CB GLU A 36 -23.807 -1.379 6.285 1.00 0.00 C ATOM 563 CG GLU A 36 -25.219 -1.016 6.722 1.00 0.00 C ATOM 564 CD GLU A 36 -26.266 -1.397 5.702 1.00 0.00 C ATOM 565 OE1 GLU A 36 -26.645 -2.583 5.642 1.00 0.00 O ATOM 566 OE2 GLU A 36 -26.725 -0.505 4.959 1.00 0.00 O ATOM 0 H GLU A 36 -23.912 -2.638 8.420 1.00 0.00 H new ATOM 0 HA GLU A 36 -24.091 -3.406 5.653 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -23.096 -0.825 6.897 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -23.662 -1.053 5.255 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -25.441 -1.513 7.666 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -25.272 0.057 6.907 1.00 0.00 H new ATOM 573 N ARG A 37 -21.206 -3.095 7.131 1.00 0.00 N ATOM 574 CA ARG A 37 -19.781 -3.300 7.023 1.00 0.00 C ATOM 575 C ARG A 37 -19.472 -4.624 6.321 1.00 0.00 C ATOM 576 O ARG A 37 -18.631 -4.680 5.424 1.00 0.00 O ATOM 577 CB ARG A 37 -19.190 -3.269 8.431 1.00 0.00 C ATOM 578 CG ARG A 37 -17.712 -3.549 8.486 1.00 0.00 C ATOM 579 CD ARG A 37 -17.184 -3.467 9.909 1.00 0.00 C ATOM 580 NE ARG A 37 -17.876 -4.395 10.805 1.00 0.00 N ATOM 581 CZ ARG A 37 -17.990 -4.219 12.124 1.00 0.00 C ATOM 582 NH1 ARG A 37 -17.428 -3.169 12.709 1.00 0.00 N ATOM 583 NH2 ARG A 37 -18.652 -5.105 12.858 1.00 0.00 N ATOM 0 H ARG A 37 -21.531 -2.953 8.087 1.00 0.00 H new ATOM 0 HA ARG A 37 -19.334 -2.511 6.419 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -19.380 -2.290 8.871 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -19.710 -4.002 9.048 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -17.513 -4.540 8.079 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -17.181 -2.834 7.858 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -16.117 -3.687 9.913 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -17.301 -2.449 10.281 1.00 0.00 H new ATOM 0 HE ARG A 37 -18.298 -5.229 10.396 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -16.907 -2.493 12.151 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -17.517 -3.038 13.717 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -19.074 -5.921 12.415 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -18.739 -4.970 13.865 1.00 0.00 H new ATOM 597 N ASN A 38 -20.169 -5.679 6.724 1.00 0.00 N ATOM 598 CA ASN A 38 -19.978 -6.999 6.128 1.00 0.00 C ATOM 599 C ASN A 38 -20.704 -7.116 4.787 1.00 0.00 C ATOM 600 O ASN A 38 -20.195 -7.717 3.844 1.00 0.00 O ATOM 601 CB ASN A 38 -20.468 -8.092 7.081 1.00 0.00 C ATOM 602 CG ASN A 38 -20.174 -9.492 6.571 1.00 0.00 C ATOM 603 OD1 ASN A 38 -19.188 -9.717 5.867 1.00 0.00 O ATOM 604 ND2 ASN A 38 -21.022 -10.444 6.927 1.00 0.00 N ATOM 0 H ASN A 38 -20.873 -5.648 7.462 1.00 0.00 H new ATOM 0 HA ASN A 38 -18.910 -7.129 5.951 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -19.995 -7.958 8.054 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -21.542 -7.983 7.230 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -20.870 -11.404 6.617 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -21.827 -10.218 7.511 1.00 0.00 H new ATOM 611 N ASP A 39 -21.890 -6.530 4.701 1.00 0.00 N ATOM 612 CA ASP A 39 -22.736 -6.689 3.520 1.00 0.00 C ATOM 613 C ASP A 39 -22.253 -5.837 2.349 1.00 0.00 C ATOM 614 O ASP A 39 -22.248 -6.288 1.204 1.00 0.00 O ATOM 615 CB ASP A 39 -24.188 -6.340 3.856 1.00 0.00 C ATOM 616 CG ASP A 39 -25.095 -6.395 2.643 1.00 0.00 C ATOM 617 OD1 ASP A 39 -25.216 -7.474 2.027 1.00 0.00 O ATOM 618 OD2 ASP A 39 -25.701 -5.360 2.305 1.00 0.00 O ATOM 0 H ASP A 39 -22.290 -5.941 5.431 1.00 0.00 H new ATOM 0 HA ASP A 39 -22.674 -7.734 3.216 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -24.558 -7.031 4.614 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -24.227 -5.341 4.289 1.00 0.00 H new ATOM 623 N MET A 40 -21.838 -4.615 2.637 1.00 0.00 N ATOM 624 CA MET A 40 -21.440 -3.676 1.593 1.00 0.00 C ATOM 625 C MET A 40 -20.031 -3.954 1.088 1.00 0.00 C ATOM 626 O MET A 40 -19.713 -3.649 -0.062 1.00 0.00 O ATOM 627 CB MET A 40 -21.529 -2.236 2.102 1.00 0.00 C ATOM 628 CG MET A 40 -22.953 -1.729 2.261 1.00 0.00 C ATOM 629 SD MET A 40 -23.833 -1.634 0.690 1.00 0.00 S ATOM 630 CE MET A 40 -22.794 -0.476 -0.203 1.00 0.00 C ATOM 0 H MET A 40 -21.767 -4.246 3.585 1.00 0.00 H new ATOM 0 HA MET A 40 -22.131 -3.810 0.761 1.00 0.00 H new ATOM 0 HB2 MET A 40 -21.020 -2.168 3.063 1.00 0.00 H new ATOM 0 HB3 MET A 40 -20.996 -1.583 1.412 1.00 0.00 H new ATOM 0 HG2 MET A 40 -23.496 -2.388 2.938 1.00 0.00 H new ATOM 0 HG3 MET A 40 -22.934 -0.742 2.723 1.00 0.00 H new ATOM 0 HE1 MET A 40 -23.360 -0.039 -1.026 1.00 0.00 H new ATOM 0 HE2 MET A 40 -22.467 0.315 0.472 1.00 0.00 H new ATOM 0 HE3 MET A 40 -21.923 -0.999 -0.599 1.00 0.00 H new ATOM 640 N ILE A 41 -19.186 -4.533 1.937 1.00 0.00 N ATOM 641 CA ILE A 41 -17.807 -4.789 1.545 1.00 0.00 C ATOM 642 C ILE A 41 -17.760 -5.755 0.369 1.00 0.00 C ATOM 643 O ILE A 41 -18.471 -6.762 0.332 1.00 0.00 O ATOM 644 CB ILE A 41 -16.935 -5.342 2.698 1.00 0.00 C ATOM 645 CG1 ILE A 41 -15.454 -5.299 2.300 1.00 0.00 C ATOM 646 CG2 ILE A 41 -17.348 -6.763 3.055 1.00 0.00 C ATOM 647 CD1 ILE A 41 -14.515 -5.851 3.350 1.00 0.00 C ATOM 0 H ILE A 41 -19.427 -4.828 2.883 1.00 0.00 H new ATOM 0 HA ILE A 41 -17.390 -3.824 1.259 1.00 0.00 H new ATOM 0 HB ILE A 41 -17.084 -4.716 3.578 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -15.321 -5.863 1.377 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -15.176 -4.267 2.086 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -16.721 -7.131 3.868 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -18.392 -6.770 3.370 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -17.227 -7.407 2.184 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -13.488 -5.784 2.991 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -14.616 -5.273 4.269 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -14.763 -6.894 3.548 1.00 0.00 H new ATOM 659 N SER A 42 -16.946 -5.410 -0.602 1.00 0.00 N ATOM 660 CA SER A 42 -16.764 -6.220 -1.781 1.00 0.00 C ATOM 661 C SER A 42 -15.529 -5.730 -2.513 1.00 0.00 C ATOM 662 O SER A 42 -15.603 -5.313 -3.671 1.00 0.00 O ATOM 663 CB SER A 42 -18.010 -6.140 -2.663 1.00 0.00 C ATOM 664 OG SER A 42 -18.461 -4.800 -2.790 1.00 0.00 O ATOM 0 H SER A 42 -16.390 -4.555 -0.595 1.00 0.00 H new ATOM 0 HA SER A 42 -16.622 -7.266 -1.511 1.00 0.00 H new ATOM 0 HB2 SER A 42 -17.788 -6.547 -3.649 1.00 0.00 H new ATOM 0 HB3 SER A 42 -18.802 -6.755 -2.235 1.00 0.00 H new ATOM 0 HG SER A 42 -18.877 -4.514 -1.950 1.00 0.00 H new ATOM 670 N TYR A 43 -14.402 -5.763 -1.794 1.00 0.00 N ATOM 671 CA TYR A 43 -13.139 -5.192 -2.262 1.00 0.00 C ATOM 672 C TYR A 43 -13.209 -3.670 -2.152 1.00 0.00 C ATOM 673 O TYR A 43 -14.258 -3.116 -1.823 1.00 0.00 O ATOM 674 CB TYR A 43 -12.831 -5.643 -3.702 1.00 0.00 C ATOM 675 CG TYR A 43 -11.434 -5.324 -4.184 1.00 0.00 C ATOM 676 CD1 TYR A 43 -10.320 -5.826 -3.526 1.00 0.00 C ATOM 677 CD2 TYR A 43 -11.232 -4.536 -5.312 1.00 0.00 C ATOM 678 CE1 TYR A 43 -9.045 -5.553 -3.975 1.00 0.00 C ATOM 679 CE2 TYR A 43 -9.958 -4.256 -5.765 1.00 0.00 C ATOM 680 CZ TYR A 43 -8.870 -4.768 -5.093 1.00 0.00 C ATOM 681 OH TYR A 43 -7.601 -4.504 -5.545 1.00 0.00 O ATOM 0 H TYR A 43 -14.342 -6.188 -0.869 1.00 0.00 H new ATOM 0 HA TYR A 43 -12.322 -5.553 -1.637 1.00 0.00 H new ATOM 0 HB2 TYR A 43 -12.986 -6.720 -3.771 1.00 0.00 H new ATOM 0 HB3 TYR A 43 -13.548 -5.174 -4.375 1.00 0.00 H new ATOM 0 HD1 TYR A 43 -10.454 -6.440 -2.648 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -12.084 -4.137 -5.842 1.00 0.00 H new ATOM 0 HE1 TYR A 43 -8.188 -5.953 -3.453 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -9.816 -3.640 -6.640 1.00 0.00 H new ATOM 0 HH TYR A 43 -7.638 -3.814 -6.240 1.00 0.00 H new ATOM 691 N LYS A 44 -12.092 -2.998 -2.381 1.00 0.00 N ATOM 692 CA LYS A 44 -12.056 -1.547 -2.304 1.00 0.00 C ATOM 693 C LYS A 44 -12.766 -0.933 -3.508 1.00 0.00 C ATOM 694 O LYS A 44 -12.523 -1.315 -4.655 1.00 0.00 O ATOM 695 CB LYS A 44 -10.614 -1.048 -2.180 1.00 0.00 C ATOM 696 CG LYS A 44 -10.107 -0.977 -0.739 1.00 0.00 C ATOM 697 CD LYS A 44 -10.233 -2.314 -0.024 1.00 0.00 C ATOM 698 CE LYS A 44 -9.834 -2.219 1.442 1.00 0.00 C ATOM 699 NZ LYS A 44 -8.393 -1.894 1.622 1.00 0.00 N ATOM 0 H LYS A 44 -11.201 -3.433 -2.621 1.00 0.00 H new ATOM 0 HA LYS A 44 -12.589 -1.229 -1.408 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -9.961 -1.706 -2.753 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -10.542 -0.058 -2.630 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -9.064 -0.662 -0.737 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -10.670 -0.220 -0.193 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -11.261 -2.668 -0.097 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -9.605 -3.052 -0.523 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -10.439 -1.455 1.931 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -10.054 -3.165 1.937 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -8.162 -1.891 2.636 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -7.813 -2.608 1.137 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -8.196 -0.956 1.219 1.00 0.00 H new ATOM 713 N GLU A 45 -13.639 0.025 -3.217 1.00 0.00 N ATOM 714 CA GLU A 45 -14.602 0.558 -4.182 1.00 0.00 C ATOM 715 C GLU A 45 -13.943 1.196 -5.410 1.00 0.00 C ATOM 716 O GLU A 45 -14.548 1.253 -6.482 1.00 0.00 O ATOM 717 CB GLU A 45 -15.490 1.590 -3.479 1.00 0.00 C ATOM 718 CG GLU A 45 -16.592 2.154 -4.344 1.00 0.00 C ATOM 719 CD GLU A 45 -17.365 3.257 -3.652 1.00 0.00 C ATOM 720 OE1 GLU A 45 -16.859 4.396 -3.598 1.00 0.00 O ATOM 721 OE2 GLU A 45 -18.487 2.997 -3.171 1.00 0.00 O ATOM 0 H GLU A 45 -13.701 0.460 -2.296 1.00 0.00 H new ATOM 0 HA GLU A 45 -15.191 -0.283 -4.549 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -15.936 1.128 -2.598 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -14.865 2.410 -3.127 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -16.162 2.540 -5.268 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -17.277 1.353 -4.622 1.00 0.00 H new ATOM 728 N ASN A 46 -12.710 1.651 -5.274 1.00 0.00 N ATOM 729 CA ASN A 46 -12.083 2.443 -6.326 1.00 0.00 C ATOM 730 C ASN A 46 -11.373 1.569 -7.350 1.00 0.00 C ATOM 731 O ASN A 46 -10.790 2.080 -8.307 1.00 0.00 O ATOM 732 CB ASN A 46 -11.078 3.438 -5.737 1.00 0.00 C ATOM 733 CG ASN A 46 -11.692 4.358 -4.705 1.00 0.00 C ATOM 734 OD1 ASN A 46 -12.240 5.412 -5.039 1.00 0.00 O ATOM 735 ND2 ASN A 46 -11.586 3.977 -3.444 1.00 0.00 N ATOM 0 H ASN A 46 -12.125 1.490 -4.455 1.00 0.00 H new ATOM 0 HA ASN A 46 -12.885 2.985 -6.827 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -10.255 2.888 -5.281 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -10.653 4.037 -6.543 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -11.966 4.563 -2.701 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -11.124 3.097 -3.214 1.00 0.00 H new ATOM 742 N GLY A 47 -11.426 0.257 -7.169 1.00 0.00 N ATOM 743 CA GLY A 47 -10.638 -0.618 -8.016 1.00 0.00 C ATOM 744 C GLY A 47 -9.179 -0.524 -7.636 1.00 0.00 C ATOM 745 O GLY A 47 -8.286 -0.712 -8.466 1.00 0.00 O ATOM 0 H GLY A 47 -11.991 -0.213 -6.462 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -10.984 -1.646 -7.913 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -10.769 -0.341 -9.062 1.00 0.00 H new ATOM 749 N ASP A 48 -8.969 -0.192 -6.366 1.00 0.00 N ATOM 750 CA ASP A 48 -7.655 0.072 -5.793 1.00 0.00 C ATOM 751 C ASP A 48 -6.642 -1.022 -6.112 1.00 0.00 C ATOM 752 O ASP A 48 -7.007 -2.159 -6.410 1.00 0.00 O ATOM 753 CB ASP A 48 -7.790 0.204 -4.279 1.00 0.00 C ATOM 754 CG ASP A 48 -8.728 1.321 -3.862 1.00 0.00 C ATOM 755 OD1 ASP A 48 -9.952 1.177 -4.052 1.00 0.00 O ATOM 756 OD2 ASP A 48 -8.245 2.336 -3.315 1.00 0.00 O ATOM 0 H ASP A 48 -9.727 -0.097 -5.691 1.00 0.00 H new ATOM 0 HA ASP A 48 -7.285 0.996 -6.237 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -8.152 -0.739 -3.869 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -6.806 0.383 -3.846 1.00 0.00 H new ATOM 761 N VAL A 49 -5.365 -0.674 -6.037 1.00 0.00 N ATOM 762 CA VAL A 49 -4.299 -1.623 -6.332 1.00 0.00 C ATOM 763 C VAL A 49 -3.316 -1.723 -5.174 1.00 0.00 C ATOM 764 O VAL A 49 -2.581 -0.784 -4.904 1.00 0.00 O ATOM 765 CB VAL A 49 -3.533 -1.246 -7.614 1.00 0.00 C ATOM 766 CG1 VAL A 49 -2.706 -2.422 -8.115 1.00 0.00 C ATOM 767 CG2 VAL A 49 -4.495 -0.766 -8.686 1.00 0.00 C ATOM 0 H VAL A 49 -5.042 0.257 -5.775 1.00 0.00 H new ATOM 0 HA VAL A 49 -4.778 -2.590 -6.484 1.00 0.00 H new ATOM 0 HB VAL A 49 -2.849 -0.431 -7.378 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -2.174 -2.133 -9.021 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -1.987 -2.714 -7.349 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -3.364 -3.263 -8.334 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -3.937 -0.504 -9.585 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -5.206 -1.559 -8.919 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -5.034 0.110 -8.325 1.00 0.00 H new ATOM 777 N HIS A 50 -3.297 -2.860 -4.487 1.00 0.00 N ATOM 778 CA HIS A 50 -2.352 -3.064 -3.393 1.00 0.00 C ATOM 779 C HIS A 50 -0.963 -3.287 -3.980 1.00 0.00 C ATOM 780 O HIS A 50 -0.721 -4.273 -4.674 1.00 0.00 O ATOM 781 CB HIS A 50 -2.771 -4.251 -2.516 1.00 0.00 C ATOM 782 CG HIS A 50 -1.983 -4.388 -1.246 1.00 0.00 C ATOM 783 ND1 HIS A 50 -2.486 -4.047 -0.009 1.00 0.00 N ATOM 784 CD2 HIS A 50 -0.727 -4.843 -1.022 1.00 0.00 C ATOM 785 CE1 HIS A 50 -1.577 -4.287 0.918 1.00 0.00 C ATOM 786 NE2 HIS A 50 -0.499 -4.771 0.331 1.00 0.00 N ATOM 0 H HIS A 50 -3.919 -3.649 -4.665 1.00 0.00 H new ATOM 0 HA HIS A 50 -2.342 -2.180 -2.755 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -3.827 -4.148 -2.266 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -2.669 -5.169 -3.094 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -0.033 -5.197 -1.769 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -1.696 -4.116 1.978 1.00 0.00 H new ATOM 0 HE2 HIS A 50 0.362 -5.046 0.804 1.00 0.00 H new ATOM 795 N VAL A 51 -0.065 -2.356 -3.705 1.00 0.00 N ATOM 796 CA VAL A 51 1.215 -2.295 -4.388 1.00 0.00 C ATOM 797 C VAL A 51 2.381 -2.234 -3.403 1.00 0.00 C ATOM 798 O VAL A 51 2.411 -1.388 -2.506 1.00 0.00 O ATOM 799 CB VAL A 51 1.237 -1.063 -5.326 1.00 0.00 C ATOM 800 CG1 VAL A 51 2.646 -0.671 -5.724 1.00 0.00 C ATOM 801 CG2 VAL A 51 0.390 -1.331 -6.557 1.00 0.00 C ATOM 0 H VAL A 51 -0.202 -1.626 -3.006 1.00 0.00 H new ATOM 0 HA VAL A 51 1.334 -3.207 -4.973 1.00 0.00 H new ATOM 0 HB VAL A 51 0.816 -0.222 -4.775 1.00 0.00 H new ATOM 0 HG11 VAL A 51 2.610 0.198 -6.382 1.00 0.00 H new ATOM 0 HG12 VAL A 51 3.222 -0.427 -4.831 1.00 0.00 H new ATOM 0 HG13 VAL A 51 3.121 -1.502 -6.246 1.00 0.00 H new ATOM 0 HG21 VAL A 51 0.412 -0.459 -7.210 1.00 0.00 H new ATOM 0 HG22 VAL A 51 0.787 -2.194 -7.091 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -0.638 -1.532 -6.255 1.00 0.00 H new ATOM 811 N LEU A 52 3.326 -3.153 -3.565 1.00 0.00 N ATOM 812 CA LEU A 52 4.560 -3.133 -2.796 1.00 0.00 C ATOM 813 C LEU A 52 5.642 -2.430 -3.599 1.00 0.00 C ATOM 814 O LEU A 52 6.134 -2.951 -4.600 1.00 0.00 O ATOM 815 CB LEU A 52 5.014 -4.552 -2.437 1.00 0.00 C ATOM 816 CG LEU A 52 4.046 -5.344 -1.557 1.00 0.00 C ATOM 817 CD1 LEU A 52 4.530 -6.776 -1.380 1.00 0.00 C ATOM 818 CD2 LEU A 52 3.888 -4.666 -0.206 1.00 0.00 C ATOM 0 H LEU A 52 3.258 -3.926 -4.227 1.00 0.00 H new ATOM 0 HA LEU A 52 4.380 -2.594 -1.866 1.00 0.00 H new ATOM 0 HB2 LEU A 52 5.178 -5.108 -3.360 1.00 0.00 H new ATOM 0 HB3 LEU A 52 5.975 -4.490 -1.927 1.00 0.00 H new ATOM 0 HG LEU A 52 3.074 -5.370 -2.050 1.00 0.00 H new ATOM 0 HD11 LEU A 52 3.827 -7.322 -0.751 1.00 0.00 H new ATOM 0 HD12 LEU A 52 4.597 -7.260 -2.354 1.00 0.00 H new ATOM 0 HD13 LEU A 52 5.513 -6.772 -0.908 1.00 0.00 H new ATOM 0 HD21 LEU A 52 3.196 -5.240 0.411 1.00 0.00 H new ATOM 0 HD22 LEU A 52 4.857 -4.612 0.290 1.00 0.00 H new ATOM 0 HD23 LEU A 52 3.497 -3.659 -0.348 1.00 0.00 H new ATOM 830 N THR A 53 6.004 -1.248 -3.156 1.00 0.00 N ATOM 831 CA THR A 53 6.933 -0.407 -3.879 1.00 0.00 C ATOM 832 C THR A 53 8.121 -0.056 -2.994 1.00 0.00 C ATOM 833 O THR A 53 8.051 -0.166 -1.765 1.00 0.00 O ATOM 834 CB THR A 53 6.225 0.882 -4.356 1.00 0.00 C ATOM 835 OG1 THR A 53 7.132 1.736 -5.066 1.00 0.00 O ATOM 836 CG2 THR A 53 5.633 1.636 -3.177 1.00 0.00 C ATOM 0 H THR A 53 5.663 -0.842 -2.285 1.00 0.00 H new ATOM 0 HA THR A 53 7.294 -0.952 -4.751 1.00 0.00 H new ATOM 0 HB THR A 53 5.422 0.586 -5.031 1.00 0.00 H new ATOM 0 HG1 THR A 53 6.660 2.543 -5.359 1.00 0.00 H new ATOM 0 HG21 THR A 53 5.139 2.540 -3.534 1.00 0.00 H new ATOM 0 HG22 THR A 53 4.907 1.003 -2.668 1.00 0.00 H new ATOM 0 HG23 THR A 53 6.428 1.907 -2.482 1.00 0.00 H new ATOM 844 N ILE A 54 9.213 0.348 -3.613 1.00 0.00 N ATOM 845 CA ILE A 54 10.397 0.728 -2.878 1.00 0.00 C ATOM 846 C ILE A 54 10.314 2.194 -2.487 1.00 0.00 C ATOM 847 O ILE A 54 10.274 3.088 -3.336 1.00 0.00 O ATOM 848 CB ILE A 54 11.691 0.417 -3.679 1.00 0.00 C ATOM 849 CG1 ILE A 54 12.239 -0.940 -3.250 1.00 0.00 C ATOM 850 CG2 ILE A 54 12.754 1.484 -3.490 1.00 0.00 C ATOM 851 CD1 ILE A 54 13.333 -1.472 -4.143 1.00 0.00 C ATOM 0 H ILE A 54 9.302 0.421 -4.627 1.00 0.00 H new ATOM 0 HA ILE A 54 10.446 0.132 -1.967 1.00 0.00 H new ATOM 0 HB ILE A 54 11.431 0.402 -4.737 1.00 0.00 H new ATOM 0 HG12 ILE A 54 12.622 -0.860 -2.232 1.00 0.00 H new ATOM 0 HG13 ILE A 54 11.421 -1.660 -3.227 1.00 0.00 H new ATOM 0 HG21 ILE A 54 13.639 1.222 -4.069 1.00 0.00 H new ATOM 0 HG22 ILE A 54 12.369 2.445 -3.830 1.00 0.00 H new ATOM 0 HG23 ILE A 54 13.018 1.552 -2.435 1.00 0.00 H new ATOM 0 HD11 ILE A 54 13.669 -2.440 -3.770 1.00 0.00 H new ATOM 0 HD12 ILE A 54 12.951 -1.586 -5.157 1.00 0.00 H new ATOM 0 HD13 ILE A 54 14.171 -0.775 -4.147 1.00 0.00 H new ATOM 863 N CYS A 55 10.223 2.419 -1.188 1.00 0.00 N ATOM 864 CA CYS A 55 10.196 3.759 -0.654 1.00 0.00 C ATOM 865 C CYS A 55 11.617 4.306 -0.630 1.00 0.00 C ATOM 866 O CYS A 55 12.568 3.531 -0.754 1.00 0.00 O ATOM 867 CB CYS A 55 9.562 3.771 0.747 1.00 0.00 C ATOM 868 SG CYS A 55 10.660 3.312 2.117 1.00 0.00 S ATOM 0 H CYS A 55 10.167 1.683 -0.484 1.00 0.00 H new ATOM 0 HA CYS A 55 9.582 4.399 -1.288 1.00 0.00 H new ATOM 0 HB2 CYS A 55 9.171 4.770 0.939 1.00 0.00 H new ATOM 0 HB3 CYS A 55 8.711 3.090 0.745 1.00 0.00 H new ATOM 873 N GLU A 56 11.768 5.612 -0.482 1.00 0.00 N ATOM 874 CA GLU A 56 13.080 6.254 -0.584 1.00 0.00 C ATOM 875 C GLU A 56 14.128 5.556 0.290 1.00 0.00 C ATOM 876 O GLU A 56 15.285 5.424 -0.111 1.00 0.00 O ATOM 877 CB GLU A 56 12.965 7.721 -0.178 1.00 0.00 C ATOM 878 CG GLU A 56 14.231 8.526 -0.388 1.00 0.00 C ATOM 879 CD GLU A 56 14.124 9.913 0.203 1.00 0.00 C ATOM 880 OE1 GLU A 56 14.773 10.169 1.239 1.00 0.00 O ATOM 881 OE2 GLU A 56 13.372 10.742 -0.352 1.00 0.00 O ATOM 0 H GLU A 56 11.000 6.255 -0.290 1.00 0.00 H new ATOM 0 HA GLU A 56 13.409 6.177 -1.620 1.00 0.00 H new ATOM 0 HB2 GLU A 56 12.157 8.181 -0.747 1.00 0.00 H new ATOM 0 HB3 GLU A 56 12.685 7.774 0.874 1.00 0.00 H new ATOM 0 HG2 GLU A 56 15.073 8.003 0.065 1.00 0.00 H new ATOM 0 HG3 GLU A 56 14.440 8.602 -1.455 1.00 0.00 H new ATOM 888 N ASP A 57 13.718 5.092 1.465 1.00 0.00 N ATOM 889 CA ASP A 57 14.638 4.439 2.394 1.00 0.00 C ATOM 890 C ASP A 57 15.293 3.211 1.764 1.00 0.00 C ATOM 891 O ASP A 57 16.516 3.067 1.799 1.00 0.00 O ATOM 892 CB ASP A 57 13.923 4.038 3.681 1.00 0.00 C ATOM 893 CG ASP A 57 14.898 3.645 4.770 1.00 0.00 C ATOM 894 OD1 ASP A 57 15.320 4.538 5.539 1.00 0.00 O ATOM 895 OD2 ASP A 57 15.249 2.451 4.865 1.00 0.00 O ATOM 0 H ASP A 57 12.756 5.155 1.798 1.00 0.00 H new ATOM 0 HA ASP A 57 15.418 5.162 2.633 1.00 0.00 H new ATOM 0 HB2 ASP A 57 13.307 4.868 4.028 1.00 0.00 H new ATOM 0 HB3 ASP A 57 13.250 3.205 3.478 1.00 0.00 H new ATOM 900 N CYS A 58 14.490 2.335 1.167 1.00 0.00 N ATOM 901 CA CYS A 58 15.041 1.153 0.515 1.00 0.00 C ATOM 902 C CYS A 58 15.701 1.552 -0.803 1.00 0.00 C ATOM 903 O CYS A 58 16.699 0.977 -1.198 1.00 0.00 O ATOM 904 CB CYS A 58 13.984 0.051 0.310 1.00 0.00 C ATOM 905 SG CYS A 58 12.299 0.641 0.036 1.00 0.00 S ATOM 0 H CYS A 58 13.474 2.418 1.121 1.00 0.00 H new ATOM 0 HA CYS A 58 15.798 0.726 1.173 1.00 0.00 H new ATOM 0 HB2 CYS A 58 14.281 -0.560 -0.542 1.00 0.00 H new ATOM 0 HB3 CYS A 58 13.986 -0.599 1.185 1.00 0.00 H new ATOM 910 N GLN A 59 15.135 2.551 -1.465 1.00 0.00 N ATOM 911 CA GLN A 59 15.727 3.150 -2.665 1.00 0.00 C ATOM 912 C GLN A 59 17.146 3.662 -2.418 1.00 0.00 C ATOM 913 O GLN A 59 17.991 3.628 -3.312 1.00 0.00 O ATOM 914 CB GLN A 59 14.834 4.292 -3.135 1.00 0.00 C ATOM 915 CG GLN A 59 15.388 5.080 -4.307 1.00 0.00 C ATOM 916 CD GLN A 59 15.344 4.296 -5.592 1.00 0.00 C ATOM 917 OE1 GLN A 59 14.353 4.318 -6.320 1.00 0.00 O ATOM 918 NE2 GLN A 59 16.423 3.608 -5.883 1.00 0.00 N ATOM 0 H GLN A 59 14.249 2.974 -1.189 1.00 0.00 H new ATOM 0 HA GLN A 59 15.797 2.379 -3.432 1.00 0.00 H new ATOM 0 HB2 GLN A 59 13.862 3.886 -3.413 1.00 0.00 H new ATOM 0 HB3 GLN A 59 14.668 4.974 -2.301 1.00 0.00 H new ATOM 0 HG2 GLN A 59 14.817 6.001 -4.426 1.00 0.00 H new ATOM 0 HG3 GLN A 59 16.417 5.368 -4.094 1.00 0.00 H new ATOM 0 HE21 GLN A 59 17.222 3.619 -5.249 1.00 0.00 H new ATOM 0 HE22 GLN A 59 16.463 3.062 -6.744 1.00 0.00 H new ATOM 927 N GLU A 60 17.400 4.180 -1.236 1.00 0.00 N ATOM 928 CA GLU A 60 18.735 4.619 -0.894 1.00 0.00 C ATOM 929 C GLU A 60 19.615 3.436 -0.537 1.00 0.00 C ATOM 930 O GLU A 60 20.788 3.393 -0.899 1.00 0.00 O ATOM 931 CB GLU A 60 18.681 5.594 0.262 1.00 0.00 C ATOM 932 CG GLU A 60 19.614 6.765 0.115 1.00 0.00 C ATOM 933 CD GLU A 60 19.521 7.751 1.260 1.00 0.00 C ATOM 934 OE1 GLU A 60 20.282 7.607 2.241 1.00 0.00 O ATOM 935 OE2 GLU A 60 18.688 8.675 1.184 1.00 0.00 O ATOM 0 H GLU A 60 16.705 4.307 -0.500 1.00 0.00 H new ATOM 0 HA GLU A 60 19.166 5.118 -1.762 1.00 0.00 H new ATOM 0 HB2 GLU A 60 17.661 5.965 0.364 1.00 0.00 H new ATOM 0 HB3 GLU A 60 18.921 5.064 1.183 1.00 0.00 H new ATOM 0 HG2 GLU A 60 20.638 6.398 0.043 1.00 0.00 H new ATOM 0 HG3 GLU A 60 19.394 7.282 -0.819 1.00 0.00 H new ATOM 942 N ALA A 61 19.032 2.488 0.182 1.00 0.00 N ATOM 943 CA ALA A 61 19.652 1.189 0.407 1.00 0.00 C ATOM 944 C ALA A 61 20.040 0.587 -0.929 1.00 0.00 C ATOM 945 O ALA A 61 21.004 -0.160 -1.056 1.00 0.00 O ATOM 946 CB ALA A 61 18.675 0.277 1.118 1.00 0.00 C ATOM 0 H ALA A 61 18.119 2.596 0.625 1.00 0.00 H new ATOM 0 HA ALA A 61 20.542 1.307 1.025 1.00 0.00 H new ATOM 0 HB1 ALA A 61 19.140 -0.694 1.286 1.00 0.00 H new ATOM 0 HB2 ALA A 61 18.398 0.717 2.076 1.00 0.00 H new ATOM 0 HB3 ALA A 61 17.783 0.151 0.505 1.00 0.00 H new ATOM 952 N LEU A 62 19.237 0.935 -1.913 1.00 0.00 N ATOM 953 CA LEU A 62 19.400 0.482 -3.283 1.00 0.00 C ATOM 954 C LEU A 62 20.604 1.129 -3.939 1.00 0.00 C ATOM 955 O LEU A 62 21.551 0.455 -4.345 1.00 0.00 O ATOM 956 CB LEU A 62 18.175 0.891 -4.082 1.00 0.00 C ATOM 957 CG LEU A 62 16.959 -0.028 -4.019 1.00 0.00 C ATOM 958 CD1 LEU A 62 16.441 -0.258 -5.415 1.00 0.00 C ATOM 959 CD2 LEU A 62 17.261 -1.355 -3.347 1.00 0.00 C ATOM 0 H LEU A 62 18.436 1.553 -1.782 1.00 0.00 H new ATOM 0 HA LEU A 62 19.534 -0.600 -3.267 1.00 0.00 H new ATOM 0 HB2 LEU A 62 17.867 1.881 -3.745 1.00 0.00 H new ATOM 0 HB3 LEU A 62 18.471 0.988 -5.127 1.00 0.00 H new ATOM 0 HG LEU A 62 16.202 0.465 -3.409 1.00 0.00 H new ATOM 0 HD11 LEU A 62 15.572 -0.914 -5.377 1.00 0.00 H new ATOM 0 HD12 LEU A 62 16.156 0.696 -5.859 1.00 0.00 H new ATOM 0 HD13 LEU A 62 17.220 -0.722 -6.020 1.00 0.00 H new ATOM 0 HD21 LEU A 62 16.360 -1.968 -3.330 1.00 0.00 H new ATOM 0 HD22 LEU A 62 18.043 -1.874 -3.902 1.00 0.00 H new ATOM 0 HD23 LEU A 62 17.598 -1.177 -2.326 1.00 0.00 H new ATOM 971 N ASP A 63 20.547 2.448 -4.016 1.00 0.00 N ATOM 972 CA ASP A 63 21.531 3.238 -4.738 1.00 0.00 C ATOM 973 C ASP A 63 22.885 3.232 -4.031 1.00 0.00 C ATOM 974 O ASP A 63 23.937 3.172 -4.674 1.00 0.00 O ATOM 975 CB ASP A 63 21.004 4.671 -4.904 1.00 0.00 C ATOM 976 CG ASP A 63 22.063 5.637 -5.405 1.00 0.00 C ATOM 977 OD1 ASP A 63 22.730 6.285 -4.571 1.00 0.00 O ATOM 978 OD2 ASP A 63 22.215 5.773 -6.641 1.00 0.00 O ATOM 0 H ASP A 63 19.813 3.004 -3.577 1.00 0.00 H new ATOM 0 HA ASP A 63 21.685 2.793 -5.721 1.00 0.00 H new ATOM 0 HB2 ASP A 63 20.166 4.666 -5.601 1.00 0.00 H new ATOM 0 HB3 ASP A 63 20.621 5.025 -3.947 1.00 0.00 H new ATOM 983 N ARG A 64 22.858 3.268 -2.712 1.00 0.00 N ATOM 984 CA ARG A 64 24.065 3.312 -1.934 1.00 0.00 C ATOM 985 C ARG A 64 24.118 2.143 -0.952 1.00 0.00 C ATOM 986 O ARG A 64 23.738 2.278 0.212 1.00 0.00 O ATOM 987 CB ARG A 64 24.116 4.641 -1.193 1.00 0.00 C ATOM 988 CG ARG A 64 25.418 4.900 -0.475 1.00 0.00 C ATOM 989 CD ARG A 64 26.578 5.021 -1.447 1.00 0.00 C ATOM 990 NE ARG A 64 27.843 5.264 -0.764 1.00 0.00 N ATOM 991 CZ ARG A 64 29.030 5.212 -1.363 1.00 0.00 C ATOM 992 NH1 ARG A 64 29.110 4.912 -2.652 1.00 0.00 N ATOM 993 NH2 ARG A 64 30.137 5.452 -0.669 1.00 0.00 N ATOM 0 H ARG A 64 22.000 3.267 -2.160 1.00 0.00 H new ATOM 0 HA ARG A 64 24.929 3.226 -2.592 1.00 0.00 H new ATOM 0 HB2 ARG A 64 23.940 5.448 -1.904 1.00 0.00 H new ATOM 0 HB3 ARG A 64 23.302 4.672 -0.468 1.00 0.00 H new ATOM 0 HG2 ARG A 64 25.336 5.816 0.110 1.00 0.00 H new ATOM 0 HG3 ARG A 64 25.614 4.090 0.227 1.00 0.00 H new ATOM 0 HD2 ARG A 64 26.654 4.107 -2.035 1.00 0.00 H new ATOM 0 HD3 ARG A 64 26.382 5.834 -2.146 1.00 0.00 H new ATOM 0 HE ARG A 64 27.817 5.487 0.231 1.00 0.00 H new ATOM 0 HH11 ARG A 64 28.261 4.721 -3.185 1.00 0.00 H new ATOM 0 HH12 ARG A 64 30.020 4.872 -3.111 1.00 0.00 H new ATOM 0 HH21 ARG A 64 30.078 5.676 0.324 1.00 0.00 H new ATOM 0 HH22 ARG A 64 31.046 5.412 -1.129 1.00 0.00 H new ATOM 1007 N ASN A 65 24.566 0.990 -1.441 1.00 0.00 N ATOM 1008 CA ASN A 65 24.773 -0.183 -0.587 1.00 0.00 C ATOM 1009 C ASN A 65 25.783 0.111 0.531 1.00 0.00 C ATOM 1010 O ASN A 65 25.529 -0.230 1.689 1.00 0.00 O ATOM 1011 CB ASN A 65 25.225 -1.410 -1.399 1.00 0.00 C ATOM 1012 CG ASN A 65 24.076 -2.177 -2.038 1.00 0.00 C ATOM 1013 OD1 ASN A 65 23.005 -1.486 -2.389 1.00 0.00 O flip ATOM 1014 ND2 ASN A 65 24.152 -3.393 -2.211 1.00 0.00 N flip ATOM 0 H ASN A 65 24.794 0.840 -2.424 1.00 0.00 H new ATOM 0 HA ASN A 65 23.810 -0.414 -0.133 1.00 0.00 H new ATOM 0 HB2 ASN A 65 25.912 -1.085 -2.180 1.00 0.00 H new ATOM 0 HB3 ASN A 65 25.781 -2.083 -0.746 1.00 0.00 H new ATOM 0 HD21 ASN A 65 24.993 -3.897 -1.929 1.00 0.00 H new ATOM 0 HD22 ASN A 65 23.374 -3.897 -2.637 1.00 0.00 H new ATOM 1021 N PRO A 66 26.954 0.722 0.219 1.00 0.00 N ATOM 1022 CA PRO A 66 27.897 1.159 1.250 1.00 0.00 C ATOM 1023 C PRO A 66 27.261 2.161 2.203 1.00 0.00 C ATOM 1024 O PRO A 66 26.486 3.022 1.784 1.00 0.00 O ATOM 1025 CB PRO A 66 29.031 1.822 0.463 1.00 0.00 C ATOM 1026 CG PRO A 66 28.929 1.247 -0.904 1.00 0.00 C ATOM 1027 CD PRO A 66 27.467 1.007 -1.135 1.00 0.00 C ATOM 0 HA PRO A 66 28.234 0.328 1.870 1.00 0.00 H new ATOM 0 HB2 PRO A 66 28.920 2.906 0.446 1.00 0.00 H new ATOM 0 HB3 PRO A 66 30.001 1.608 0.911 1.00 0.00 H new ATOM 0 HG2 PRO A 66 29.336 1.932 -1.648 1.00 0.00 H new ATOM 0 HG3 PRO A 66 29.495 0.319 -0.982 1.00 0.00 H new ATOM 0 HD2 PRO A 66 26.981 1.878 -1.575 1.00 0.00 H new ATOM 0 HD3 PRO A 66 27.298 0.171 -1.814 1.00 0.00 H new ATOM 1035 N HIS A 67 27.588 2.029 3.483 1.00 0.00 N ATOM 1036 CA HIS A 67 27.034 2.875 4.540 1.00 0.00 C ATOM 1037 C HIS A 67 25.568 2.552 4.807 1.00 0.00 C ATOM 1038 O HIS A 67 24.883 3.286 5.520 1.00 0.00 O ATOM 1039 CB HIS A 67 27.212 4.366 4.235 1.00 0.00 C ATOM 1040 CG HIS A 67 28.585 4.871 4.541 1.00 0.00 C ATOM 1041 ND1 HIS A 67 28.853 5.730 5.582 1.00 0.00 N ATOM 1042 CD2 HIS A 67 29.773 4.626 3.944 1.00 0.00 C ATOM 1043 CE1 HIS A 67 30.145 5.994 5.611 1.00 0.00 C ATOM 1044 NE2 HIS A 67 30.729 5.334 4.627 1.00 0.00 N ATOM 0 H HIS A 67 28.248 1.329 3.821 1.00 0.00 H new ATOM 0 HA HIS A 67 27.600 2.653 5.445 1.00 0.00 H new ATOM 0 HB2 HIS A 67 26.993 4.543 3.182 1.00 0.00 H new ATOM 0 HB3 HIS A 67 26.485 4.937 4.812 1.00 0.00 H new ATOM 0 HD2 HIS A 67 29.939 3.990 3.087 1.00 0.00 H new ATOM 0 HE1 HIS A 67 30.641 6.640 6.319 1.00 0.00 H new ATOM 0 HE2 HIS A 67 31.726 5.348 4.411 1.00 0.00 H new ATOM 1053 N TYR A 68 25.090 1.456 4.238 1.00 0.00 N ATOM 1054 CA TYR A 68 23.773 0.950 4.571 1.00 0.00 C ATOM 1055 C TYR A 68 23.889 -0.516 4.967 1.00 0.00 C ATOM 1056 O TYR A 68 24.609 -1.289 4.329 1.00 0.00 O ATOM 1057 CB TYR A 68 22.784 1.100 3.404 1.00 0.00 C ATOM 1058 CG TYR A 68 21.341 1.044 3.858 1.00 0.00 C ATOM 1059 CD1 TYR A 68 20.643 2.209 4.149 1.00 0.00 C ATOM 1060 CD2 TYR A 68 20.685 -0.171 4.018 1.00 0.00 C ATOM 1061 CE1 TYR A 68 19.334 2.166 4.589 1.00 0.00 C ATOM 1062 CE2 TYR A 68 19.373 -0.221 4.452 1.00 0.00 C ATOM 1063 CZ TYR A 68 18.704 0.950 4.737 1.00 0.00 C ATOM 1064 OH TYR A 68 17.402 0.903 5.178 1.00 0.00 O ATOM 0 H TYR A 68 25.595 0.903 3.545 1.00 0.00 H new ATOM 0 HA TYR A 68 23.384 1.538 5.402 1.00 0.00 H new ATOM 0 HB2 TYR A 68 22.966 2.048 2.897 1.00 0.00 H new ATOM 0 HB3 TYR A 68 22.964 0.309 2.676 1.00 0.00 H new ATOM 0 HD1 TYR A 68 21.132 3.165 4.029 1.00 0.00 H new ATOM 0 HD2 TYR A 68 21.208 -1.090 3.800 1.00 0.00 H new ATOM 0 HE1 TYR A 68 18.807 3.081 4.816 1.00 0.00 H new ATOM 0 HE2 TYR A 68 18.875 -1.172 4.567 1.00 0.00 H new ATOM 0 HH TYR A 68 16.917 1.688 4.849 1.00 0.00 H new ATOM 1074 N HIS A 69 23.208 -0.885 6.036 1.00 0.00 N ATOM 1075 CA HIS A 69 23.188 -2.268 6.486 1.00 0.00 C ATOM 1076 C HIS A 69 22.247 -3.080 5.614 1.00 0.00 C ATOM 1077 O HIS A 69 21.029 -3.057 5.799 1.00 0.00 O ATOM 1078 CB HIS A 69 22.773 -2.356 7.956 1.00 0.00 C ATOM 1079 CG HIS A 69 23.859 -1.958 8.909 1.00 0.00 C ATOM 1080 ND1 HIS A 69 24.354 -2.800 9.882 1.00 0.00 N ATOM 1081 CD2 HIS A 69 24.544 -0.797 9.039 1.00 0.00 C ATOM 1082 CE1 HIS A 69 25.294 -2.176 10.565 1.00 0.00 C ATOM 1083 NE2 HIS A 69 25.429 -0.959 10.075 1.00 0.00 N ATOM 0 H HIS A 69 22.659 -0.246 6.611 1.00 0.00 H new ATOM 0 HA HIS A 69 24.194 -2.679 6.398 1.00 0.00 H new ATOM 0 HB2 HIS A 69 21.905 -1.717 8.119 1.00 0.00 H new ATOM 0 HB3 HIS A 69 22.463 -3.377 8.177 1.00 0.00 H new ATOM 0 HD2 HIS A 69 24.417 0.092 8.439 1.00 0.00 H new ATOM 0 HE1 HIS A 69 25.858 -2.592 11.387 1.00 0.00 H new ATOM 0 HE2 HIS A 69 26.084 -0.253 10.411 1.00 0.00 H new ATOM 1092 N GLU A 70 22.819 -3.779 4.649 1.00 0.00 N ATOM 1093 CA GLU A 70 22.033 -4.528 3.690 1.00 0.00 C ATOM 1094 C GLU A 70 21.626 -5.882 4.257 1.00 0.00 C ATOM 1095 O GLU A 70 22.236 -6.387 5.205 1.00 0.00 O ATOM 1096 CB GLU A 70 22.810 -4.710 2.385 1.00 0.00 C ATOM 1097 CG GLU A 70 24.081 -5.526 2.531 1.00 0.00 C ATOM 1098 CD GLU A 70 24.821 -5.681 1.222 1.00 0.00 C ATOM 1099 OE1 GLU A 70 25.837 -4.986 1.026 1.00 0.00 O ATOM 1100 OE2 GLU A 70 24.388 -6.499 0.383 1.00 0.00 O ATOM 0 H GLU A 70 23.828 -3.842 4.511 1.00 0.00 H new ATOM 0 HA GLU A 70 21.127 -3.960 3.480 1.00 0.00 H new ATOM 0 HB2 GLU A 70 22.163 -5.193 1.653 1.00 0.00 H new ATOM 0 HB3 GLU A 70 23.065 -3.728 1.986 1.00 0.00 H new ATOM 0 HG2 GLU A 70 24.735 -5.047 3.260 1.00 0.00 H new ATOM 0 HG3 GLU A 70 23.833 -6.512 2.924 1.00 0.00 H new ATOM 1107 N TYR A 71 20.588 -6.450 3.673 1.00 0.00 N ATOM 1108 CA TYR A 71 20.084 -7.753 4.070 1.00 0.00 C ATOM 1109 C TYR A 71 19.708 -8.556 2.839 1.00 0.00 C ATOM 1110 O TYR A 71 19.688 -8.027 1.727 1.00 0.00 O ATOM 1111 CB TYR A 71 18.865 -7.604 4.984 1.00 0.00 C ATOM 1112 CG TYR A 71 19.211 -7.279 6.418 1.00 0.00 C ATOM 1113 CD1 TYR A 71 19.578 -8.285 7.300 1.00 0.00 C ATOM 1114 CD2 TYR A 71 19.163 -5.975 6.893 1.00 0.00 C ATOM 1115 CE1 TYR A 71 19.888 -8.003 8.616 1.00 0.00 C ATOM 1116 CE2 TYR A 71 19.474 -5.684 8.209 1.00 0.00 C ATOM 1117 CZ TYR A 71 19.836 -6.702 9.066 1.00 0.00 C ATOM 1118 OH TYR A 71 20.142 -6.416 10.378 1.00 0.00 O ATOM 0 H TYR A 71 20.068 -6.020 2.908 1.00 0.00 H new ATOM 0 HA TYR A 71 20.868 -8.276 4.618 1.00 0.00 H new ATOM 0 HB2 TYR A 71 18.221 -6.818 4.589 1.00 0.00 H new ATOM 0 HB3 TYR A 71 18.290 -8.530 4.960 1.00 0.00 H new ATOM 0 HD1 TYR A 71 19.622 -9.306 6.952 1.00 0.00 H new ATOM 0 HD2 TYR A 71 18.878 -5.176 6.225 1.00 0.00 H new ATOM 0 HE1 TYR A 71 20.170 -8.799 9.289 1.00 0.00 H new ATOM 0 HE2 TYR A 71 19.434 -4.665 8.564 1.00 0.00 H new ATOM 0 HH TYR A 71 20.057 -5.452 10.531 1.00 0.00 H new ATOM 1128 N HIS A 72 19.410 -9.831 3.042 1.00 0.00 N ATOM 1129 CA HIS A 72 19.036 -10.716 1.948 1.00 0.00 C ATOM 1130 C HIS A 72 17.593 -10.457 1.527 1.00 0.00 C ATOM 1131 O HIS A 72 16.728 -11.325 1.645 1.00 0.00 O ATOM 1132 CB HIS A 72 19.224 -12.178 2.363 1.00 0.00 C ATOM 1133 CG HIS A 72 19.161 -13.147 1.218 1.00 0.00 C ATOM 1134 ND1 HIS A 72 20.212 -13.364 0.356 1.00 0.00 N ATOM 1135 CD2 HIS A 72 18.165 -13.967 0.803 1.00 0.00 C ATOM 1136 CE1 HIS A 72 19.868 -14.271 -0.539 1.00 0.00 C ATOM 1137 NE2 HIS A 72 18.631 -14.654 -0.289 1.00 0.00 N ATOM 0 H HIS A 72 19.420 -10.278 3.959 1.00 0.00 H new ATOM 0 HA HIS A 72 19.683 -10.514 1.095 1.00 0.00 H new ATOM 0 HB2 HIS A 72 20.187 -12.283 2.863 1.00 0.00 H new ATOM 0 HB3 HIS A 72 18.457 -12.441 3.091 1.00 0.00 H new ATOM 0 HD2 HIS A 72 17.186 -14.062 1.249 1.00 0.00 H new ATOM 0 HE1 HIS A 72 20.493 -14.637 -1.340 1.00 0.00 H new ATOM 0 HE2 HIS A 72 18.106 -15.348 -0.821 1.00 0.00 H new ATOM 1146 N THR A 73 17.341 -9.249 1.053 1.00 0.00 N ATOM 1147 CA THR A 73 16.021 -8.870 0.599 1.00 0.00 C ATOM 1148 C THR A 73 15.745 -9.488 -0.770 1.00 0.00 C ATOM 1149 O THR A 73 14.845 -10.350 -0.859 1.00 0.00 O ATOM 1150 CB THR A 73 15.847 -7.325 0.578 1.00 0.00 C ATOM 1151 OG1 THR A 73 14.530 -6.970 0.141 1.00 0.00 O ATOM 1152 CG2 THR A 73 16.880 -6.641 -0.309 1.00 0.00 C ATOM 1153 OXT THR A 73 16.461 -9.164 -1.740 1.00 0.00 O ATOM 0 H THR A 73 18.041 -8.511 0.974 1.00 0.00 H new ATOM 0 HA THR A 73 15.287 -9.257 1.305 1.00 0.00 H new ATOM 0 HB THR A 73 15.999 -6.978 1.600 1.00 0.00 H new ATOM 0 HG1 THR A 73 14.439 -5.994 0.136 1.00 0.00 H new ATOM 0 HG21 THR A 73 16.718 -5.563 -0.292 1.00 0.00 H new ATOM 0 HG22 THR A 73 17.881 -6.864 0.060 1.00 0.00 H new ATOM 0 HG23 THR A 73 16.781 -7.006 -1.331 1.00 0.00 H new TER 1161 THR A 73 HETATM 1162 ZN ZN A 101 11.263 1.098 2.036 1.00 0.00 ZN