USER MOD reduce.3.24.130724 H: found=0, std=0, add=437, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 437 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 3 GLN : amide:sc= -0.961 X(o=-0.96,f=-0.59) USER MOD Set 1.2: A 56 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 GLN : amide:sc= -0.946 X(o=-0.95,f=-0.7) USER MOD Single : A 10 SER OG : rot 180:sc= 0.0311 USER MOD Single : A 12 ASN : amide:sc= -0.285 K(o=-0.28,f=-8!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0149) USER MOD Single : A 17 SER OG : rot 101:sc= -2.55! USER MOD Single : A 19 SER OG : rot 22:sc= 0.539 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.0199 USER MOD Single : A 22 ASN : amide:sc= -1.85! K(o=-1.8!,f=-0.99) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -155:sc= -3.52! (180deg=-4.65!) USER MOD Single : A 29 THR OG1 : rot -30:sc= 0.383 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= -0.178 USER MOD Single : A 33 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0899) USER MOD Single : A 34 THR OG1 : rot 180:sc= -1.54! USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 43 ASN : amide:sc= 0.824 K(o=0.82,f=-0.2) USER MOD Single : A 45 ASN : amide:sc= -1.96! K(o=-2!,f=0.71) USER MOD Single : A 48 LYS NZ :NH3+ -154:sc= -0.115 (180deg=-0.492) USER MOD Single : A 49 THR OG1 : rot 180:sc= -0.154 USER MOD Single : A 59 THR OG1 : rot -109:sc= 0.9 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 12.960 -6.106 -0.637 1.00 4.91 N ATOM 2 CA PRO A 1 12.273 -6.121 0.676 1.00 4.78 C ATOM 3 C PRO A 1 13.282 -6.129 1.823 1.00 3.86 C ATOM 4 O PRO A 1 13.121 -6.856 2.804 1.00 4.22 O ATOM 5 CB PRO A 1 11.379 -7.350 0.749 1.00 5.77 C ATOM 6 CG PRO A 1 11.724 -8.112 -0.483 1.00 6.32 C ATOM 7 CD PRO A 1 12.262 -7.101 -1.470 1.00 5.89 C ATOM 0 H2 PRO A 1 13.947 -6.342 -0.536 1.00 4.91 H new ATOM 0 H3 PRO A 1 12.917 -5.179 -1.061 1.00 4.91 H new ATOM 0 HA PRO A 1 11.670 -5.218 0.774 1.00 4.78 H new ATOM 0 HB2 PRO A 1 11.574 -7.934 1.649 1.00 5.77 H new ATOM 0 HB3 PRO A 1 10.324 -7.077 0.769 1.00 5.77 H new ATOM 0 HG2 PRO A 1 12.467 -8.881 -0.270 1.00 6.32 H new ATOM 0 HG3 PRO A 1 10.847 -8.619 -0.885 1.00 6.32 H new ATOM 0 HD2 PRO A 1 12.941 -7.567 -2.185 1.00 5.89 H new ATOM 0 HD3 PRO A 1 11.458 -6.642 -2.046 1.00 5.89 H new ATOM 17 N ALA A 2 14.314 -5.305 1.700 1.00 3.11 N ATOM 18 CA ALA A 2 15.343 -5.206 2.720 1.00 2.57 C ATOM 19 C ALA A 2 14.885 -4.279 3.841 1.00 1.86 C ATOM 20 O ALA A 2 15.471 -4.262 4.926 1.00 1.98 O ATOM 21 CB ALA A 2 16.649 -4.722 2.113 1.00 3.02 C ATOM 0 H ALA A 2 14.459 -4.693 0.897 1.00 3.11 H new ATOM 0 HA ALA A 2 15.515 -6.196 3.143 1.00 2.57 H new ATOM 0 HB1 ALA A 2 17.409 -4.654 2.892 1.00 3.02 H new ATOM 0 HB2 ALA A 2 16.977 -5.425 1.347 1.00 3.02 H new ATOM 0 HB3 ALA A 2 16.500 -3.740 1.664 1.00 3.02 H new ATOM 27 N GLN A 3 13.851 -3.493 3.551 1.00 1.51 N ATOM 28 CA GLN A 3 13.158 -2.716 4.573 1.00 1.49 C ATOM 29 C GLN A 3 12.700 -3.634 5.690 1.00 1.40 C ATOM 30 O GLN A 3 13.255 -3.661 6.790 1.00 1.83 O ATOM 31 CB GLN A 3 11.907 -2.059 3.976 1.00 1.80 C ATOM 32 CG GLN A 3 11.976 -0.556 3.803 1.00 2.02 C ATOM 33 CD GLN A 3 12.229 0.183 5.104 1.00 2.86 C ATOM 34 OE1 GLN A 3 11.878 -0.290 6.186 1.00 3.29 O ATOM 35 NE2 GLN A 3 12.813 1.365 5.004 1.00 3.66 N ATOM 0 H GLN A 3 13.474 -3.378 2.610 1.00 1.51 H new ATOM 0 HA GLN A 3 13.844 -1.958 4.950 1.00 1.49 H new ATOM 0 HB2 GLN A 3 11.711 -2.510 3.003 1.00 1.80 H new ATOM 0 HB3 GLN A 3 11.055 -2.295 4.614 1.00 1.80 H new ATOM 0 HG2 GLN A 3 12.768 -0.314 3.095 1.00 2.02 H new ATOM 0 HG3 GLN A 3 11.041 -0.203 3.368 1.00 2.02 H new ATOM 0 HE21 GLN A 3 13.089 1.722 4.089 1.00 3.66 H new ATOM 0 HE22 GLN A 3 12.988 1.920 5.842 1.00 3.66 H new ATOM 44 N ASP A 4 11.690 -4.399 5.331 1.00 1.13 N ATOM 45 CA ASP A 4 10.964 -5.288 6.203 1.00 1.09 C ATOM 46 C ASP A 4 9.786 -5.793 5.401 1.00 0.93 C ATOM 47 O ASP A 4 9.661 -5.458 4.220 1.00 1.22 O ATOM 48 CB ASP A 4 10.509 -4.538 7.461 1.00 1.25 C ATOM 49 CG ASP A 4 9.576 -5.316 8.374 1.00 1.14 C ATOM 50 OD1 ASP A 4 9.825 -6.513 8.626 1.00 1.28 O ATOM 51 OD2 ASP A 4 8.560 -4.736 8.810 1.00 1.31 O ATOM 0 H ASP A 4 11.338 -4.416 4.374 1.00 1.13 H new ATOM 0 HA ASP A 4 11.581 -6.120 6.543 1.00 1.09 H new ATOM 0 HB2 ASP A 4 11.392 -4.248 8.031 1.00 1.25 H new ATOM 0 HB3 ASP A 4 10.010 -3.618 7.156 1.00 1.25 H new ATOM 56 N TYR A 5 8.924 -6.563 6.006 1.00 0.75 N ATOM 57 CA TYR A 5 7.731 -7.020 5.321 1.00 0.60 C ATOM 58 C TYR A 5 6.755 -5.865 5.136 1.00 0.61 C ATOM 59 O TYR A 5 5.798 -5.970 4.385 1.00 0.64 O ATOM 60 CB TYR A 5 7.093 -8.188 6.069 1.00 0.61 C ATOM 61 CG TYR A 5 7.913 -9.454 5.955 1.00 0.74 C ATOM 62 CD1 TYR A 5 7.752 -10.307 4.871 1.00 0.81 C ATOM 63 CD2 TYR A 5 8.862 -9.786 6.913 1.00 1.09 C ATOM 64 CE1 TYR A 5 8.504 -11.456 4.749 1.00 1.04 C ATOM 65 CE2 TYR A 5 9.622 -10.934 6.796 1.00 1.36 C ATOM 66 CZ TYR A 5 9.438 -11.765 5.712 1.00 1.27 C ATOM 67 OH TYR A 5 10.193 -12.907 5.589 1.00 1.58 O ATOM 0 H TYR A 5 9.018 -6.890 6.968 1.00 0.75 H new ATOM 0 HA TYR A 5 8.008 -7.383 4.331 1.00 0.60 H new ATOM 0 HB2 TYR A 5 6.978 -7.925 7.120 1.00 0.61 H new ATOM 0 HB3 TYR A 5 6.093 -8.368 5.674 1.00 0.61 H new ATOM 0 HD1 TYR A 5 7.025 -10.066 4.110 1.00 0.81 H new ATOM 0 HD2 TYR A 5 9.008 -9.136 7.763 1.00 1.09 H new ATOM 0 HE1 TYR A 5 8.361 -12.111 3.902 1.00 1.04 H new ATOM 0 HE2 TYR A 5 10.356 -11.179 7.550 1.00 1.36 H new ATOM 0 HH TYR A 5 10.805 -12.978 6.351 1.00 1.58 H new ATOM 77 N ARG A 6 7.041 -4.744 5.787 1.00 0.70 N ATOM 78 CA ARG A 6 6.217 -3.546 5.662 1.00 0.76 C ATOM 79 C ARG A 6 6.437 -2.849 4.312 1.00 0.74 C ATOM 80 O ARG A 6 5.684 -1.949 3.945 1.00 0.87 O ATOM 81 CB ARG A 6 6.498 -2.590 6.816 1.00 0.92 C ATOM 82 CG ARG A 6 7.917 -2.078 6.837 1.00 0.99 C ATOM 83 CD ARG A 6 8.186 -1.244 8.078 1.00 1.23 C ATOM 84 NE ARG A 6 7.986 -2.021 9.303 1.00 1.97 N ATOM 85 CZ ARG A 6 7.490 -1.517 10.433 1.00 2.35 C ATOM 86 NH1 ARG A 6 7.132 -0.241 10.495 1.00 2.13 N ATOM 87 NH2 ARG A 6 7.344 -2.291 11.500 1.00 3.18 N ATOM 0 H ARG A 6 7.842 -4.639 6.410 1.00 0.70 H new ATOM 0 HA ARG A 6 5.171 -3.851 5.705 1.00 0.76 H new ATOM 0 HB2 ARG A 6 5.815 -1.743 6.751 1.00 0.92 H new ATOM 0 HB3 ARG A 6 6.288 -3.097 7.758 1.00 0.92 H new ATOM 0 HG2 ARG A 6 8.610 -2.919 6.805 1.00 0.99 H new ATOM 0 HG3 ARG A 6 8.102 -1.478 5.946 1.00 0.99 H new ATOM 0 HD2 ARG A 6 9.208 -0.866 8.049 1.00 1.23 H new ATOM 0 HD3 ARG A 6 7.526 -0.377 8.085 1.00 1.23 H new ATOM 0 HE ARG A 6 8.242 -3.008 9.291 1.00 1.97 H new ATOM 0 HH11 ARG A 6 7.236 0.358 9.676 1.00 2.13 H new ATOM 0 HH12 ARG A 6 6.753 0.141 11.362 1.00 2.13 H new ATOM 0 HH21 ARG A 6 7.612 -3.274 11.457 1.00 3.18 H new ATOM 0 HH22 ARG A 6 6.964 -1.903 12.363 1.00 3.18 H new ATOM 101 N CYS A 7 7.461 -3.275 3.574 1.00 0.64 N ATOM 102 CA CYS A 7 7.692 -2.775 2.218 1.00 0.62 C ATOM 103 C CYS A 7 6.970 -3.693 1.219 1.00 0.69 C ATOM 104 O CYS A 7 7.351 -3.808 0.057 1.00 0.92 O ATOM 105 CB CYS A 7 9.199 -2.705 1.911 1.00 0.64 C ATOM 106 SG CYS A 7 9.632 -1.926 0.313 1.00 0.61 S ATOM 0 H CYS A 7 8.143 -3.964 3.891 1.00 0.64 H new ATOM 0 HA CYS A 7 7.294 -1.764 2.131 1.00 0.62 H new ATOM 0 HB2 CYS A 7 9.692 -2.153 2.712 1.00 0.64 H new ATOM 0 HB3 CYS A 7 9.604 -3.717 1.925 1.00 0.64 H new ATOM 111 N GLN A 8 5.931 -4.375 1.700 1.00 0.76 N ATOM 112 CA GLN A 8 5.108 -5.228 0.847 1.00 0.92 C ATOM 113 C GLN A 8 3.817 -5.636 1.555 1.00 0.97 C ATOM 114 O GLN A 8 2.733 -5.205 1.165 1.00 1.43 O ATOM 115 CB GLN A 8 5.890 -6.464 0.365 1.00 1.02 C ATOM 116 CG GLN A 8 6.604 -7.246 1.457 1.00 0.84 C ATOM 117 CD GLN A 8 7.363 -8.439 0.906 1.00 1.17 C ATOM 118 OE1 GLN A 8 7.852 -8.410 -0.224 1.00 1.77 O ATOM 119 NE2 GLN A 8 7.456 -9.499 1.691 1.00 1.57 N ATOM 0 H GLN A 8 5.640 -4.352 2.677 1.00 0.76 H new ATOM 0 HA GLN A 8 4.837 -4.646 -0.034 1.00 0.92 H new ATOM 0 HB2 GLN A 8 5.199 -7.134 -0.147 1.00 1.02 H new ATOM 0 HB3 GLN A 8 6.627 -6.143 -0.371 1.00 1.02 H new ATOM 0 HG2 GLN A 8 7.297 -6.587 1.980 1.00 0.84 H new ATOM 0 HG3 GLN A 8 5.875 -7.589 2.191 1.00 0.84 H new ATOM 0 HE21 GLN A 8 7.037 -9.483 2.621 1.00 1.57 H new ATOM 0 HE22 GLN A 8 7.947 -10.332 1.367 1.00 1.57 H new ATOM 128 N LEU A 9 3.948 -6.434 2.610 1.00 0.85 N ATOM 129 CA LEU A 9 2.806 -6.982 3.344 1.00 0.98 C ATOM 130 C LEU A 9 1.786 -7.614 2.403 1.00 1.06 C ATOM 131 O LEU A 9 2.018 -8.691 1.849 1.00 1.30 O ATOM 132 CB LEU A 9 2.137 -5.910 4.215 1.00 1.22 C ATOM 133 CG LEU A 9 2.971 -5.418 5.399 1.00 1.55 C ATOM 134 CD1 LEU A 9 2.307 -4.223 6.058 1.00 1.99 C ATOM 135 CD2 LEU A 9 3.170 -6.538 6.411 1.00 1.79 C ATOM 0 H LEU A 9 4.852 -6.722 2.984 1.00 0.85 H new ATOM 0 HA LEU A 9 3.192 -7.764 3.998 1.00 0.98 H new ATOM 0 HB2 LEU A 9 1.890 -5.055 3.585 1.00 1.22 H new ATOM 0 HB3 LEU A 9 1.196 -6.309 4.595 1.00 1.22 H new ATOM 0 HG LEU A 9 3.948 -5.109 5.027 1.00 1.55 H new ATOM 0 HD11 LEU A 9 2.915 -3.887 6.898 1.00 1.99 H new ATOM 0 HD12 LEU A 9 2.211 -3.415 5.333 1.00 1.99 H new ATOM 0 HD13 LEU A 9 1.318 -4.508 6.417 1.00 1.99 H new ATOM 0 HD21 LEU A 9 3.765 -6.171 7.247 1.00 1.79 H new ATOM 0 HD22 LEU A 9 2.200 -6.875 6.776 1.00 1.79 H new ATOM 0 HD23 LEU A 9 3.687 -7.371 5.935 1.00 1.79 H new ATOM 147 N SER A 10 0.667 -6.938 2.219 1.00 1.32 N ATOM 148 CA SER A 10 -0.368 -7.395 1.318 1.00 1.64 C ATOM 149 C SER A 10 -1.185 -6.218 0.800 1.00 1.14 C ATOM 150 O SER A 10 -1.734 -5.434 1.578 1.00 1.14 O ATOM 151 CB SER A 10 -1.260 -8.402 2.032 1.00 2.35 C ATOM 152 OG SER A 10 -1.803 -7.862 3.226 1.00 2.44 O ATOM 0 H SER A 10 0.453 -6.059 2.690 1.00 1.32 H new ATOM 0 HA SER A 10 0.096 -7.883 0.460 1.00 1.64 H new ATOM 0 HB2 SER A 10 -2.069 -8.707 1.369 1.00 2.35 H new ATOM 0 HB3 SER A 10 -0.685 -9.298 2.266 1.00 2.35 H new ATOM 0 HG SER A 10 -2.372 -8.532 3.659 1.00 2.44 H new ATOM 158 N ARG A 11 -1.244 -6.091 -0.518 1.00 0.86 N ATOM 159 CA ARG A 11 -2.010 -5.029 -1.148 1.00 0.60 C ATOM 160 C ARG A 11 -3.487 -5.392 -1.175 1.00 1.01 C ATOM 161 O ARG A 11 -4.344 -4.611 -0.764 1.00 1.95 O ATOM 162 CB ARG A 11 -1.518 -4.751 -2.557 1.00 0.47 C ATOM 163 CG ARG A 11 -1.334 -5.989 -3.373 1.00 0.68 C ATOM 164 CD ARG A 11 -0.692 -5.691 -4.701 1.00 0.82 C ATOM 165 NE ARG A 11 -0.683 -6.875 -5.561 1.00 1.15 N ATOM 166 CZ ARG A 11 -0.652 -6.844 -6.893 1.00 1.22 C ATOM 167 NH1 ARG A 11 -0.489 -5.699 -7.538 1.00 1.36 N ATOM 168 NH2 ARG A 11 -0.768 -7.971 -7.583 1.00 1.59 N ATOM 0 H ARG A 11 -0.769 -6.713 -1.172 1.00 0.86 H new ATOM 0 HA ARG A 11 -1.872 -4.123 -0.558 1.00 0.60 H new ATOM 0 HB2 ARG A 11 -2.229 -4.095 -3.060 1.00 0.47 H new ATOM 0 HB3 ARG A 11 -0.571 -4.214 -2.505 1.00 0.47 H new ATOM 0 HG2 ARG A 11 -0.718 -6.699 -2.822 1.00 0.68 H new ATOM 0 HG3 ARG A 11 -2.301 -6.465 -3.535 1.00 0.68 H new ATOM 0 HD2 ARG A 11 -1.231 -4.883 -5.196 1.00 0.82 H new ATOM 0 HD3 ARG A 11 0.329 -5.344 -4.545 1.00 0.82 H new ATOM 0 HE ARG A 11 -0.702 -7.789 -5.109 1.00 1.15 H new ATOM 0 HH11 ARG A 11 -0.386 -4.829 -7.015 1.00 1.36 H new ATOM 0 HH12 ARG A 11 -0.467 -5.687 -8.558 1.00 1.36 H new ATOM 0 HH21 ARG A 11 -0.881 -8.859 -7.094 1.00 1.59 H new ATOM 0 HH22 ARG A 11 -0.745 -7.950 -8.603 1.00 1.59 H new ATOM 182 N ASN A 12 -3.742 -6.616 -1.631 1.00 1.11 N ATOM 183 CA ASN A 12 -5.082 -7.181 -1.782 1.00 1.54 C ATOM 184 C ASN A 12 -6.012 -6.280 -2.589 1.00 2.46 C ATOM 185 O ASN A 12 -6.099 -6.394 -3.813 1.00 3.24 O ATOM 186 CB ASN A 12 -5.689 -7.496 -0.412 1.00 1.47 C ATOM 187 CG ASN A 12 -7.091 -8.069 -0.497 1.00 2.04 C ATOM 188 OD1 ASN A 12 -8.080 -7.346 -0.386 1.00 2.41 O ATOM 189 ND2 ASN A 12 -7.179 -9.371 -0.703 1.00 2.46 N ATOM 0 H ASN A 12 -3.003 -7.260 -1.913 1.00 1.11 H new ATOM 0 HA ASN A 12 -4.975 -8.108 -2.346 1.00 1.54 H new ATOM 0 HB2 ASN A 12 -5.045 -8.204 0.109 1.00 1.47 H new ATOM 0 HB3 ASN A 12 -5.711 -6.585 0.186 1.00 1.47 H new ATOM 0 HD21 ASN A 12 -8.094 -9.815 -0.776 1.00 2.46 H new ATOM 0 HD22 ASN A 12 -6.332 -9.932 -0.789 1.00 2.46 H new ATOM 196 N TYR A 13 -6.682 -5.378 -1.891 1.00 2.68 N ATOM 197 CA TYR A 13 -7.690 -4.512 -2.480 1.00 3.82 C ATOM 198 C TYR A 13 -8.263 -3.622 -1.399 1.00 3.96 C ATOM 199 O TYR A 13 -8.548 -2.441 -1.610 1.00 4.74 O ATOM 200 CB TYR A 13 -8.810 -5.354 -3.083 1.00 4.60 C ATOM 201 CG TYR A 13 -9.678 -4.605 -4.066 1.00 5.77 C ATOM 202 CD1 TYR A 13 -9.191 -4.241 -5.313 1.00 6.23 C ATOM 203 CD2 TYR A 13 -10.982 -4.260 -3.744 1.00 6.53 C ATOM 204 CE1 TYR A 13 -9.980 -3.555 -6.213 1.00 7.38 C ATOM 205 CE2 TYR A 13 -11.777 -3.574 -4.638 1.00 7.65 C ATOM 206 CZ TYR A 13 -11.272 -3.225 -5.869 1.00 8.05 C ATOM 207 OH TYR A 13 -12.060 -2.536 -6.757 1.00 9.21 O ATOM 0 H TYR A 13 -6.541 -5.225 -0.892 1.00 2.68 H new ATOM 0 HA TYR A 13 -7.236 -3.906 -3.264 1.00 3.82 H new ATOM 0 HB2 TYR A 13 -8.372 -6.217 -3.584 1.00 4.60 H new ATOM 0 HB3 TYR A 13 -9.437 -5.737 -2.278 1.00 4.60 H new ATOM 0 HD1 TYR A 13 -8.178 -4.499 -5.584 1.00 6.23 H new ATOM 0 HD2 TYR A 13 -11.381 -4.533 -2.778 1.00 6.53 H new ATOM 0 HE1 TYR A 13 -9.587 -3.279 -7.180 1.00 7.38 H new ATOM 0 HE2 TYR A 13 -12.791 -3.312 -4.373 1.00 7.65 H new ATOM 0 HH TYR A 13 -12.943 -2.383 -6.361 1.00 9.21 H new ATOM 217 N GLY A 14 -8.452 -4.228 -0.251 1.00 3.45 N ATOM 218 CA GLY A 14 -8.914 -3.515 0.914 1.00 3.64 C ATOM 219 C GLY A 14 -9.742 -4.406 1.805 1.00 3.52 C ATOM 220 O GLY A 14 -10.008 -5.549 1.444 1.00 3.49 O ATOM 0 H GLY A 14 -8.291 -5.224 -0.099 1.00 3.45 H new ATOM 0 HA2 GLY A 14 -8.060 -3.131 1.472 1.00 3.64 H new ATOM 0 HA3 GLY A 14 -9.506 -2.653 0.605 1.00 3.64 H new ATOM 224 N LYS A 15 -10.155 -3.891 2.953 1.00 3.84 N ATOM 225 CA LYS A 15 -10.953 -4.672 3.891 1.00 4.12 C ATOM 226 C LYS A 15 -12.296 -5.010 3.277 1.00 3.84 C ATOM 227 O LYS A 15 -12.561 -6.148 2.888 1.00 4.21 O ATOM 228 CB LYS A 15 -11.166 -3.909 5.187 1.00 4.69 C ATOM 229 CG LYS A 15 -9.960 -3.104 5.623 1.00 5.33 C ATOM 230 CD LYS A 15 -8.742 -3.980 5.887 1.00 6.21 C ATOM 231 CE LYS A 15 -9.025 -5.070 6.913 1.00 7.00 C ATOM 232 NZ LYS A 15 -9.395 -4.513 8.239 1.00 7.51 N ATOM 0 H LYS A 15 -9.953 -2.939 3.259 1.00 3.84 H new ATOM 0 HA LYS A 15 -10.412 -5.592 4.112 1.00 4.12 H new ATOM 0 HB2 LYS A 15 -12.016 -3.238 5.068 1.00 4.69 H new ATOM 0 HB3 LYS A 15 -11.425 -4.615 5.976 1.00 4.69 H new ATOM 0 HG2 LYS A 15 -9.718 -2.372 4.853 1.00 5.33 H new ATOM 0 HG3 LYS A 15 -10.206 -2.546 6.527 1.00 5.33 H new ATOM 0 HD2 LYS A 15 -8.418 -4.439 4.953 1.00 6.21 H new ATOM 0 HD3 LYS A 15 -7.919 -3.358 6.239 1.00 6.21 H new ATOM 0 HE2 LYS A 15 -9.832 -5.706 6.551 1.00 7.00 H new ATOM 0 HE3 LYS A 15 -8.144 -5.703 7.020 1.00 7.00 H new ATOM 0 HZ1 LYS A 15 -9.529 -5.290 8.917 1.00 7.51 H new ATOM 0 HZ2 LYS A 15 -8.637 -3.886 8.576 1.00 7.51 H new ATOM 0 HZ3 LYS A 15 -10.279 -3.972 8.154 1.00 7.51 H new ATOM 246 N GLY A 16 -13.138 -4.005 3.187 1.00 3.49 N ATOM 247 CA GLY A 16 -14.398 -4.175 2.502 1.00 3.43 C ATOM 248 C GLY A 16 -15.541 -3.411 3.126 1.00 3.36 C ATOM 249 O GLY A 16 -16.069 -3.805 4.166 1.00 4.06 O ATOM 0 H GLY A 16 -12.977 -3.075 3.573 1.00 3.49 H new ATOM 0 HA2 GLY A 16 -14.283 -3.856 1.466 1.00 3.43 H new ATOM 0 HA3 GLY A 16 -14.650 -5.235 2.483 1.00 3.43 H new ATOM 253 N SER A 17 -15.905 -2.302 2.505 1.00 2.69 N ATOM 254 CA SER A 17 -17.136 -1.606 2.851 1.00 2.83 C ATOM 255 C SER A 17 -17.602 -0.710 1.711 1.00 2.40 C ATOM 256 O SER A 17 -18.567 -1.023 1.017 1.00 2.85 O ATOM 257 CB SER A 17 -16.968 -0.812 4.150 1.00 2.99 C ATOM 258 OG SER A 17 -15.989 0.206 4.026 1.00 2.53 O ATOM 0 H SER A 17 -15.367 -1.863 1.758 1.00 2.69 H new ATOM 0 HA SER A 17 -17.910 -2.355 3.016 1.00 2.83 H new ATOM 0 HB2 SER A 17 -17.923 -0.365 4.428 1.00 2.99 H new ATOM 0 HB3 SER A 17 -16.686 -1.490 4.956 1.00 2.99 H new ATOM 0 HG SER A 17 -16.431 1.070 3.890 1.00 2.53 H new ATOM 264 N GLY A 18 -16.906 0.386 1.511 1.00 1.74 N ATOM 265 CA GLY A 18 -17.271 1.308 0.465 1.00 1.70 C ATOM 266 C GLY A 18 -16.157 2.274 0.141 1.00 1.52 C ATOM 267 O GLY A 18 -16.333 3.486 0.263 1.00 2.34 O ATOM 0 H GLY A 18 -16.088 0.658 2.057 1.00 1.74 H new ATOM 0 HA2 GLY A 18 -17.538 0.750 -0.432 1.00 1.70 H new ATOM 0 HA3 GLY A 18 -18.157 1.866 0.768 1.00 1.70 H new ATOM 271 N SER A 19 -15.014 1.714 -0.246 1.00 1.01 N ATOM 272 CA SER A 19 -13.818 2.474 -0.646 1.00 0.80 C ATOM 273 C SER A 19 -13.382 3.514 0.398 1.00 0.84 C ATOM 274 O SER A 19 -13.877 3.531 1.527 1.00 1.18 O ATOM 275 CB SER A 19 -14.005 3.122 -2.028 1.00 0.86 C ATOM 276 OG SER A 19 -15.208 3.858 -2.130 1.00 1.02 O ATOM 0 H SER A 19 -14.884 0.703 -0.294 1.00 1.01 H new ATOM 0 HA SER A 19 -13.007 1.748 -0.711 1.00 0.80 H new ATOM 0 HB2 SER A 19 -13.162 3.782 -2.232 1.00 0.86 H new ATOM 0 HB3 SER A 19 -13.994 2.345 -2.793 1.00 0.86 H new ATOM 0 HG SER A 19 -15.513 4.112 -1.234 1.00 1.02 H new ATOM 282 N PHE A 20 -12.410 4.340 0.005 1.00 0.78 N ATOM 283 CA PHE A 20 -11.783 5.328 0.881 1.00 0.93 C ATOM 284 C PHE A 20 -10.642 5.974 0.120 1.00 0.85 C ATOM 285 O PHE A 20 -10.493 7.196 0.083 1.00 1.66 O ATOM 286 CB PHE A 20 -11.234 4.653 2.132 1.00 1.06 C ATOM 287 CG PHE A 20 -10.948 5.602 3.262 1.00 1.51 C ATOM 288 CD1 PHE A 20 -11.937 5.933 4.172 1.00 2.13 C ATOM 289 CD2 PHE A 20 -9.692 6.162 3.412 1.00 1.83 C ATOM 290 CE1 PHE A 20 -11.676 6.805 5.211 1.00 2.78 C ATOM 291 CE2 PHE A 20 -9.425 7.036 4.447 1.00 2.48 C ATOM 292 CZ PHE A 20 -10.421 7.354 5.352 1.00 2.89 C ATOM 0 H PHE A 20 -12.033 4.340 -0.943 1.00 0.78 H new ATOM 0 HA PHE A 20 -12.519 6.073 1.183 1.00 0.93 H new ATOM 0 HB2 PHE A 20 -11.949 3.904 2.472 1.00 1.06 H new ATOM 0 HB3 PHE A 20 -10.317 4.124 1.874 1.00 1.06 H new ATOM 0 HD1 PHE A 20 -12.923 5.505 4.069 1.00 2.13 H new ATOM 0 HD2 PHE A 20 -8.910 5.912 2.710 1.00 1.83 H new ATOM 0 HE1 PHE A 20 -12.457 7.056 5.913 1.00 2.78 H new ATOM 0 HE2 PHE A 20 -8.441 7.470 4.549 1.00 2.48 H new ATOM 0 HZ PHE A 20 -10.215 8.031 6.168 1.00 2.89 H new ATOM 302 N THR A 21 -9.854 5.104 -0.483 1.00 0.73 N ATOM 303 CA THR A 21 -8.734 5.481 -1.343 1.00 0.54 C ATOM 304 C THR A 21 -7.521 5.928 -0.542 1.00 0.43 C ATOM 305 O THR A 21 -7.465 7.030 0.007 1.00 0.56 O ATOM 306 CB THR A 21 -9.106 6.567 -2.355 1.00 0.65 C ATOM 307 OG1 THR A 21 -10.358 6.249 -2.991 1.00 0.84 O ATOM 308 CG2 THR A 21 -8.016 6.695 -3.408 1.00 0.58 C ATOM 0 H THR A 21 -9.972 4.095 -0.391 1.00 0.73 H new ATOM 0 HA THR A 21 -8.477 4.576 -1.894 1.00 0.54 H new ATOM 0 HB THR A 21 -9.207 7.515 -1.826 1.00 0.65 H new ATOM 0 HG1 THR A 21 -10.586 6.952 -3.635 1.00 0.84 H new ATOM 0 HG21 THR A 21 -8.290 7.470 -4.123 1.00 0.58 H new ATOM 0 HG22 THR A 21 -7.075 6.962 -2.927 1.00 0.58 H new ATOM 0 HG23 THR A 21 -7.900 5.745 -3.929 1.00 0.58 H new ATOM 316 N ASN A 22 -6.565 5.032 -0.490 1.00 0.31 N ATOM 317 CA ASN A 22 -5.251 5.290 0.061 1.00 0.25 C ATOM 318 C ASN A 22 -4.256 4.703 -0.918 1.00 0.24 C ATOM 319 O ASN A 22 -4.663 4.212 -1.970 1.00 0.28 O ATOM 320 CB ASN A 22 -5.099 4.643 1.443 1.00 0.34 C ATOM 321 CG ASN A 22 -5.707 5.468 2.564 1.00 0.51 C ATOM 322 OD1 ASN A 22 -6.225 4.924 3.541 1.00 1.01 O ATOM 323 ND2 ASN A 22 -5.632 6.785 2.449 1.00 1.12 N ATOM 0 H ASN A 22 -6.679 4.080 -0.837 1.00 0.31 H new ATOM 0 HA ASN A 22 -5.087 6.359 0.197 1.00 0.25 H new ATOM 0 HB2 ASN A 22 -5.569 3.659 1.429 1.00 0.34 H new ATOM 0 HB3 ASN A 22 -4.040 4.488 1.649 1.00 0.34 H new ATOM 0 HD21 ASN A 22 -6.010 7.383 3.183 1.00 1.12 H new ATOM 0 HD22 ASN A 22 -5.196 7.201 1.626 1.00 1.12 H new ATOM 330 N TYR A 23 -2.980 4.739 -0.610 1.00 0.25 N ATOM 331 CA TYR A 23 -1.998 4.143 -1.494 1.00 0.25 C ATOM 332 C TYR A 23 -1.523 2.809 -0.935 1.00 0.27 C ATOM 333 O TYR A 23 -1.711 2.510 0.245 1.00 0.26 O ATOM 334 CB TYR A 23 -0.781 5.054 -1.715 1.00 0.26 C ATOM 335 CG TYR A 23 -1.097 6.362 -2.400 1.00 0.32 C ATOM 336 CD1 TYR A 23 -1.843 7.336 -1.760 1.00 0.38 C ATOM 337 CD2 TYR A 23 -0.639 6.623 -3.684 1.00 0.41 C ATOM 338 CE1 TYR A 23 -2.129 8.539 -2.378 1.00 0.50 C ATOM 339 CE2 TYR A 23 -0.920 7.821 -4.311 1.00 0.52 C ATOM 340 CZ TYR A 23 -1.665 8.776 -3.653 1.00 0.56 C ATOM 341 OH TYR A 23 -1.944 9.969 -4.272 1.00 0.69 O ATOM 0 H TYR A 23 -2.599 5.168 0.233 1.00 0.25 H new ATOM 0 HA TYR A 23 -2.490 3.995 -2.455 1.00 0.25 H new ATOM 0 HB2 TYR A 23 -0.321 5.265 -0.750 1.00 0.26 H new ATOM 0 HB3 TYR A 23 -0.043 4.516 -2.309 1.00 0.26 H new ATOM 0 HD1 TYR A 23 -2.208 7.153 -0.760 1.00 0.38 H new ATOM 0 HD2 TYR A 23 -0.053 5.877 -4.201 1.00 0.41 H new ATOM 0 HE1 TYR A 23 -2.713 9.288 -1.864 1.00 0.50 H new ATOM 0 HE2 TYR A 23 -0.558 8.009 -5.311 1.00 0.52 H new ATOM 0 HH TYR A 23 -1.543 9.975 -5.166 1.00 0.69 H new ATOM 351 N TYR A 24 -0.919 2.023 -1.797 1.00 0.31 N ATOM 352 CA TYR A 24 -0.286 0.774 -1.430 1.00 0.35 C ATOM 353 C TYR A 24 0.875 0.555 -2.384 1.00 0.37 C ATOM 354 O TYR A 24 0.875 1.095 -3.490 1.00 0.38 O ATOM 355 CB TYR A 24 -1.279 -0.391 -1.531 1.00 0.38 C ATOM 356 CG TYR A 24 -1.631 -0.795 -2.954 1.00 0.37 C ATOM 357 CD1 TYR A 24 -2.538 -0.066 -3.709 1.00 0.37 C ATOM 358 CD2 TYR A 24 -1.061 -1.917 -3.538 1.00 0.39 C ATOM 359 CE1 TYR A 24 -2.861 -0.445 -5.001 1.00 0.40 C ATOM 360 CE2 TYR A 24 -1.376 -2.303 -4.813 1.00 0.41 C ATOM 361 CZ TYR A 24 -2.279 -1.565 -5.550 1.00 0.42 C ATOM 362 OH TYR A 24 -2.607 -1.947 -6.833 1.00 0.47 O ATOM 0 H TYR A 24 -0.852 2.237 -2.792 1.00 0.31 H new ATOM 0 HA TYR A 24 0.062 0.818 -0.398 1.00 0.35 H new ATOM 0 HB2 TYR A 24 -0.861 -1.255 -1.014 1.00 0.38 H new ATOM 0 HB3 TYR A 24 -2.195 -0.118 -1.007 1.00 0.38 H new ATOM 0 HD1 TYR A 24 -3.000 0.812 -3.282 1.00 0.37 H new ATOM 0 HD2 TYR A 24 -0.350 -2.501 -2.972 1.00 0.39 H new ATOM 0 HE1 TYR A 24 -3.567 0.136 -5.576 1.00 0.40 H new ATOM 0 HE2 TYR A 24 -0.919 -3.183 -5.241 1.00 0.41 H new ATOM 0 HH TYR A 24 -2.108 -2.757 -7.071 1.00 0.47 H new ATOM 372 N TYR A 25 1.862 -0.208 -1.979 1.00 0.39 N ATOM 373 CA TYR A 25 2.999 -0.442 -2.843 1.00 0.39 C ATOM 374 C TYR A 25 2.753 -1.650 -3.740 1.00 0.39 C ATOM 375 O TYR A 25 2.528 -2.768 -3.269 1.00 0.50 O ATOM 376 CB TYR A 25 4.272 -0.611 -2.023 1.00 0.44 C ATOM 377 CG TYR A 25 5.502 -0.922 -2.845 1.00 1.03 C ATOM 378 CD1 TYR A 25 6.266 0.094 -3.401 1.00 1.53 C ATOM 379 CD2 TYR A 25 5.896 -2.234 -3.063 1.00 1.31 C ATOM 380 CE1 TYR A 25 7.390 -0.191 -4.152 1.00 2.23 C ATOM 381 CE2 TYR A 25 7.015 -2.526 -3.811 1.00 1.98 C ATOM 382 CZ TYR A 25 7.760 -1.505 -4.354 1.00 2.45 C ATOM 383 OH TYR A 25 8.875 -1.801 -5.102 1.00 3.15 O ATOM 0 H TYR A 25 1.904 -0.672 -1.072 1.00 0.39 H new ATOM 0 HA TYR A 25 3.130 0.429 -3.485 1.00 0.39 H new ATOM 0 HB2 TYR A 25 4.449 0.303 -1.456 1.00 0.44 H new ATOM 0 HB3 TYR A 25 4.121 -1.412 -1.299 1.00 0.44 H new ATOM 0 HD1 TYR A 25 5.978 1.123 -3.244 1.00 1.53 H new ATOM 0 HD2 TYR A 25 5.316 -3.040 -2.639 1.00 1.31 H new ATOM 0 HE1 TYR A 25 7.976 0.610 -4.579 1.00 2.23 H new ATOM 0 HE2 TYR A 25 7.307 -3.554 -3.971 1.00 1.98 H new ATOM 0 HH TYR A 25 8.992 -2.773 -5.144 1.00 3.15 H new ATOM 393 N ASP A 26 2.796 -1.406 -5.038 1.00 0.36 N ATOM 394 CA ASP A 26 2.543 -2.427 -6.038 1.00 0.38 C ATOM 395 C ASP A 26 3.855 -2.987 -6.574 1.00 0.35 C ATOM 396 O ASP A 26 4.673 -2.251 -7.125 1.00 0.37 O ATOM 397 CB ASP A 26 1.726 -1.827 -7.182 1.00 0.48 C ATOM 398 CG ASP A 26 1.575 -2.776 -8.349 1.00 0.56 C ATOM 399 OD1 ASP A 26 2.516 -2.879 -9.158 1.00 0.59 O ATOM 400 OD2 ASP A 26 0.516 -3.419 -8.462 1.00 0.83 O ATOM 0 H ASP A 26 3.009 -0.488 -5.430 1.00 0.36 H new ATOM 0 HA ASP A 26 1.983 -3.241 -5.578 1.00 0.38 H new ATOM 0 HB2 ASP A 26 0.738 -1.551 -6.812 1.00 0.48 H new ATOM 0 HB3 ASP A 26 2.206 -0.910 -7.524 1.00 0.48 H new ATOM 405 N LYS A 27 4.063 -4.287 -6.404 1.00 0.47 N ATOM 406 CA LYS A 27 5.275 -4.934 -6.888 1.00 0.60 C ATOM 407 C LYS A 27 5.100 -5.541 -8.274 1.00 0.61 C ATOM 408 O LYS A 27 5.802 -6.480 -8.641 1.00 0.76 O ATOM 409 CB LYS A 27 5.741 -5.998 -5.905 1.00 0.82 C ATOM 410 CG LYS A 27 4.654 -6.414 -4.956 1.00 0.81 C ATOM 411 CD LYS A 27 5.211 -6.918 -3.636 1.00 0.99 C ATOM 412 CE LYS A 27 5.997 -5.830 -2.919 1.00 1.01 C ATOM 413 NZ LYS A 27 7.436 -5.802 -3.313 1.00 1.10 N ATOM 0 H LYS A 27 3.408 -4.913 -5.935 1.00 0.47 H new ATOM 0 HA LYS A 27 6.036 -4.158 -6.969 1.00 0.60 H new ATOM 0 HB2 LYS A 27 6.092 -6.870 -6.457 1.00 0.82 H new ATOM 0 HB3 LYS A 27 6.590 -5.618 -5.337 1.00 0.82 H new ATOM 0 HG2 LYS A 27 3.992 -5.568 -4.770 1.00 0.81 H new ATOM 0 HG3 LYS A 27 4.051 -7.196 -5.417 1.00 0.81 H new ATOM 0 HD2 LYS A 27 4.394 -7.259 -3.000 1.00 0.99 H new ATOM 0 HD3 LYS A 27 5.856 -7.778 -3.815 1.00 0.99 H new ATOM 0 HE2 LYS A 27 5.547 -4.861 -3.135 1.00 1.01 H new ATOM 0 HE3 LYS A 27 5.923 -5.984 -1.842 1.00 1.01 H new ATOM 0 HZ1 LYS A 27 7.998 -5.379 -2.547 1.00 1.10 H new ATOM 0 HZ2 LYS A 27 7.767 -6.772 -3.490 1.00 1.10 H new ATOM 0 HZ3 LYS A 27 7.548 -5.235 -4.178 1.00 1.10 H new ATOM 427 N ALA A 28 4.172 -5.006 -9.048 1.00 0.58 N ATOM 428 CA ALA A 28 4.035 -5.407 -10.435 1.00 0.72 C ATOM 429 C ALA A 28 4.734 -4.375 -11.297 1.00 0.87 C ATOM 430 O ALA A 28 5.180 -4.657 -12.408 1.00 1.06 O ATOM 431 CB ALA A 28 2.570 -5.545 -10.823 1.00 0.79 C ATOM 0 H ALA A 28 3.506 -4.297 -8.741 1.00 0.58 H new ATOM 0 HA ALA A 28 4.494 -6.384 -10.585 1.00 0.72 H new ATOM 0 HB1 ALA A 28 2.497 -5.847 -11.868 1.00 0.79 H new ATOM 0 HB2 ALA A 28 2.096 -6.299 -10.194 1.00 0.79 H new ATOM 0 HB3 ALA A 28 2.066 -4.589 -10.685 1.00 0.79 H new ATOM 437 N THR A 29 4.839 -3.176 -10.747 1.00 0.85 N ATOM 438 CA THR A 29 5.539 -2.082 -11.396 1.00 1.03 C ATOM 439 C THR A 29 6.566 -1.468 -10.436 1.00 0.92 C ATOM 440 O THR A 29 7.276 -0.521 -10.776 1.00 1.06 O ATOM 441 CB THR A 29 4.537 -1.009 -11.874 1.00 1.12 C ATOM 442 OG1 THR A 29 5.204 0.000 -12.645 1.00 1.33 O ATOM 443 CG2 THR A 29 3.830 -0.368 -10.688 1.00 0.89 C ATOM 0 H THR A 29 4.441 -2.935 -9.839 1.00 0.85 H new ATOM 0 HA THR A 29 6.066 -2.472 -12.267 1.00 1.03 H new ATOM 0 HB THR A 29 3.795 -1.500 -12.504 1.00 1.12 H new ATOM 0 HG1 THR A 29 6.126 0.098 -12.328 1.00 1.33 H new ATOM 0 HG21 THR A 29 3.128 0.385 -11.046 1.00 0.89 H new ATOM 0 HG22 THR A 29 3.289 -1.132 -10.131 1.00 0.89 H new ATOM 0 HG23 THR A 29 4.566 0.103 -10.037 1.00 0.89 H new ATOM 451 N SER A 30 6.628 -2.042 -9.231 1.00 0.76 N ATOM 452 CA SER A 30 7.571 -1.634 -8.193 1.00 0.84 C ATOM 453 C SER A 30 7.401 -0.165 -7.799 1.00 0.70 C ATOM 454 O SER A 30 8.378 0.573 -7.680 1.00 0.89 O ATOM 455 CB SER A 30 9.002 -1.912 -8.653 1.00 1.21 C ATOM 456 OG SER A 30 9.201 -3.298 -8.882 1.00 1.99 O ATOM 0 H SER A 30 6.018 -2.810 -8.949 1.00 0.76 H new ATOM 0 HA SER A 30 7.359 -2.224 -7.301 1.00 0.84 H new ATOM 0 HB2 SER A 30 9.209 -1.355 -9.567 1.00 1.21 H new ATOM 0 HB3 SER A 30 9.705 -1.559 -7.899 1.00 1.21 H new ATOM 0 HG SER A 30 10.123 -3.452 -9.177 1.00 1.99 H new ATOM 462 N SER A 31 6.160 0.259 -7.588 1.00 0.45 N ATOM 463 CA SER A 31 5.884 1.618 -7.136 1.00 0.40 C ATOM 464 C SER A 31 4.557 1.661 -6.385 1.00 0.33 C ATOM 465 O SER A 31 3.826 0.677 -6.350 1.00 0.31 O ATOM 466 CB SER A 31 5.856 2.594 -8.314 1.00 0.47 C ATOM 467 OG SER A 31 7.031 2.491 -9.104 1.00 1.05 O ATOM 0 H SER A 31 5.330 -0.318 -7.722 1.00 0.45 H new ATOM 0 HA SER A 31 6.685 1.923 -6.463 1.00 0.40 H new ATOM 0 HB2 SER A 31 4.982 2.393 -8.933 1.00 0.47 H new ATOM 0 HB3 SER A 31 5.756 3.613 -7.941 1.00 0.47 H new ATOM 0 HG SER A 31 6.981 3.126 -9.849 1.00 1.05 H new ATOM 473 N CYS A 32 4.258 2.801 -5.785 1.00 0.37 N ATOM 474 CA CYS A 32 3.070 2.946 -4.954 1.00 0.35 C ATOM 475 C CYS A 32 1.869 3.391 -5.788 1.00 0.32 C ATOM 476 O CYS A 32 1.924 4.399 -6.491 1.00 0.36 O ATOM 477 CB CYS A 32 3.354 3.960 -3.852 1.00 0.48 C ATOM 478 SG CYS A 32 4.875 3.580 -2.924 1.00 1.22 S ATOM 0 H CYS A 32 4.825 3.646 -5.858 1.00 0.37 H new ATOM 0 HA CYS A 32 2.827 1.980 -4.511 1.00 0.35 H new ATOM 0 HB2 CYS A 32 3.440 4.954 -4.291 1.00 0.48 H new ATOM 0 HB3 CYS A 32 2.510 3.988 -3.163 1.00 0.48 H new ATOM 483 N LYS A 33 0.796 2.625 -5.695 1.00 0.33 N ATOM 484 CA LYS A 33 -0.452 2.894 -6.403 1.00 0.38 C ATOM 485 C LYS A 33 -1.555 3.077 -5.376 1.00 0.30 C ATOM 486 O LYS A 33 -1.336 2.851 -4.200 1.00 0.37 O ATOM 487 CB LYS A 33 -0.757 1.726 -7.356 1.00 0.56 C ATOM 488 CG LYS A 33 -2.115 1.781 -8.026 1.00 0.77 C ATOM 489 CD LYS A 33 -2.237 2.982 -8.945 1.00 0.76 C ATOM 490 CE LYS A 33 -3.659 3.499 -8.969 1.00 1.31 C ATOM 491 NZ LYS A 33 -4.633 2.450 -9.381 1.00 2.22 N ATOM 0 H LYS A 33 0.763 1.785 -5.118 1.00 0.33 H new ATOM 0 HA LYS A 33 -0.375 3.802 -7.001 1.00 0.38 H new ATOM 0 HB2 LYS A 33 0.011 1.698 -8.129 1.00 0.56 H new ATOM 0 HB3 LYS A 33 -0.682 0.793 -6.798 1.00 0.56 H new ATOM 0 HG2 LYS A 33 -2.276 0.867 -8.598 1.00 0.77 H new ATOM 0 HG3 LYS A 33 -2.895 1.823 -7.266 1.00 0.77 H new ATOM 0 HD2 LYS A 33 -1.564 3.771 -8.610 1.00 0.76 H new ATOM 0 HD3 LYS A 33 -1.928 2.707 -9.953 1.00 0.76 H new ATOM 0 HE2 LYS A 33 -3.925 3.871 -7.980 1.00 1.31 H new ATOM 0 HE3 LYS A 33 -3.725 4.343 -9.655 1.00 1.31 H new ATOM 0 HZ1 LYS A 33 -5.574 2.877 -9.498 1.00 2.22 H new ATOM 0 HZ2 LYS A 33 -4.329 2.029 -10.282 1.00 2.22 H new ATOM 0 HZ3 LYS A 33 -4.677 1.711 -8.651 1.00 2.22 H new ATOM 505 N THR A 34 -2.722 3.501 -5.804 1.00 0.43 N ATOM 506 CA THR A 34 -3.825 3.694 -4.874 1.00 0.36 C ATOM 507 C THR A 34 -4.797 2.533 -4.897 1.00 0.38 C ATOM 508 O THR A 34 -4.828 1.745 -5.845 1.00 0.44 O ATOM 509 CB THR A 34 -4.615 4.978 -5.125 1.00 0.36 C ATOM 510 OG1 THR A 34 -4.795 5.191 -6.530 1.00 0.42 O ATOM 511 CG2 THR A 34 -3.929 6.163 -4.491 1.00 0.36 C ATOM 0 H THR A 34 -2.937 3.718 -6.777 1.00 0.43 H new ATOM 0 HA THR A 34 -3.346 3.765 -3.897 1.00 0.36 H new ATOM 0 HB THR A 34 -5.597 4.869 -4.665 1.00 0.36 H new ATOM 0 HG1 THR A 34 -5.304 6.016 -6.673 1.00 0.42 H new ATOM 0 HG21 THR A 34 -4.510 7.065 -4.683 1.00 0.36 H new ATOM 0 HG22 THR A 34 -3.849 6.005 -3.415 1.00 0.36 H new ATOM 0 HG23 THR A 34 -2.932 6.276 -4.916 1.00 0.36 H new ATOM 519 N PHE A 35 -5.609 2.467 -3.858 1.00 0.37 N ATOM 520 CA PHE A 35 -6.555 1.395 -3.677 1.00 0.41 C ATOM 521 C PHE A 35 -7.633 1.879 -2.746 1.00 0.36 C ATOM 522 O PHE A 35 -7.454 2.845 -2.003 1.00 0.32 O ATOM 523 CB PHE A 35 -5.857 0.134 -3.134 1.00 0.47 C ATOM 524 CG PHE A 35 -5.614 0.109 -1.646 1.00 0.45 C ATOM 525 CD1 PHE A 35 -5.139 1.220 -0.961 1.00 0.36 C ATOM 526 CD2 PHE A 35 -5.868 -1.049 -0.932 1.00 0.60 C ATOM 527 CE1 PHE A 35 -4.931 1.165 0.403 1.00 0.41 C ATOM 528 CE2 PHE A 35 -5.657 -1.105 0.428 1.00 0.67 C ATOM 529 CZ PHE A 35 -5.189 0.003 1.098 1.00 0.57 C ATOM 0 H PHE A 35 -5.626 3.164 -3.113 1.00 0.37 H new ATOM 0 HA PHE A 35 -6.999 1.116 -4.633 1.00 0.41 H new ATOM 0 HB2 PHE A 35 -6.459 -0.735 -3.400 1.00 0.47 H new ATOM 0 HB3 PHE A 35 -4.899 0.025 -3.642 1.00 0.47 H new ATOM 0 HD1 PHE A 35 -4.931 2.133 -1.499 1.00 0.36 H new ATOM 0 HD2 PHE A 35 -6.237 -1.922 -1.449 1.00 0.60 H new ATOM 0 HE1 PHE A 35 -4.565 2.035 0.927 1.00 0.41 H new ATOM 0 HE2 PHE A 35 -5.859 -2.018 0.969 1.00 0.67 H new ATOM 0 HZ PHE A 35 -5.025 -0.038 2.165 1.00 0.57 H new ATOM 539 N ARG A 36 -8.755 1.216 -2.809 1.00 0.43 N ATOM 540 CA ARG A 36 -9.940 1.644 -2.127 1.00 0.41 C ATOM 541 C ARG A 36 -9.799 1.530 -0.624 1.00 0.38 C ATOM 542 O ARG A 36 -10.495 2.216 0.116 1.00 0.40 O ATOM 543 CB ARG A 36 -11.085 0.793 -2.618 1.00 0.50 C ATOM 544 CG ARG A 36 -11.425 1.042 -4.078 1.00 0.60 C ATOM 545 CD ARG A 36 -11.633 2.524 -4.346 1.00 0.67 C ATOM 546 NE ARG A 36 -12.027 2.796 -5.727 1.00 0.83 N ATOM 547 CZ ARG A 36 -12.153 4.025 -6.231 1.00 1.12 C ATOM 548 NH1 ARG A 36 -11.855 5.086 -5.486 1.00 1.37 N ATOM 549 NH2 ARG A 36 -12.561 4.197 -7.482 1.00 1.28 N ATOM 0 H ARG A 36 -8.871 0.354 -3.342 1.00 0.43 H new ATOM 0 HA ARG A 36 -10.121 2.697 -2.342 1.00 0.41 H new ATOM 0 HB2 ARG A 36 -10.833 -0.259 -2.484 1.00 0.50 H new ATOM 0 HB3 ARG A 36 -11.966 0.990 -2.007 1.00 0.50 H new ATOM 0 HG2 ARG A 36 -10.622 0.664 -4.711 1.00 0.60 H new ATOM 0 HG3 ARG A 36 -12.327 0.491 -4.344 1.00 0.60 H new ATOM 0 HD2 ARG A 36 -12.399 2.907 -3.672 1.00 0.67 H new ATOM 0 HD3 ARG A 36 -10.712 3.063 -4.122 1.00 0.67 H new ATOM 0 HE ARG A 36 -12.216 2.002 -6.339 1.00 0.83 H new ATOM 0 HH11 ARG A 36 -11.529 4.961 -4.527 1.00 1.37 H new ATOM 0 HH12 ARG A 36 -11.952 6.025 -5.873 1.00 1.37 H new ATOM 0 HH21 ARG A 36 -12.780 3.388 -8.063 1.00 1.28 H new ATOM 0 HH22 ARG A 36 -12.656 5.139 -7.863 1.00 1.28 H new ATOM 563 N TYR A 37 -8.908 0.643 -0.195 1.00 0.41 N ATOM 564 CA TYR A 37 -8.641 0.373 1.224 1.00 0.50 C ATOM 565 C TYR A 37 -9.825 -0.338 1.896 1.00 0.70 C ATOM 566 O TYR A 37 -9.654 -1.157 2.795 1.00 0.88 O ATOM 567 CB TYR A 37 -8.261 1.662 1.976 1.00 0.49 C ATOM 568 CG TYR A 37 -8.121 1.495 3.474 1.00 0.66 C ATOM 569 CD1 TYR A 37 -7.216 0.589 4.009 1.00 0.62 C ATOM 570 CD2 TYR A 37 -8.887 2.256 4.349 1.00 1.01 C ATOM 571 CE1 TYR A 37 -7.079 0.443 5.376 1.00 0.81 C ATOM 572 CE2 TYR A 37 -8.756 2.116 5.717 1.00 1.21 C ATOM 573 CZ TYR A 37 -7.852 1.209 6.226 1.00 1.10 C ATOM 574 OH TYR A 37 -7.715 1.072 7.589 1.00 1.31 O ATOM 0 H TYR A 37 -8.340 0.080 -0.828 1.00 0.41 H new ATOM 0 HA TYR A 37 -7.787 -0.302 1.273 1.00 0.50 H new ATOM 0 HB2 TYR A 37 -7.320 2.038 1.575 1.00 0.49 H new ATOM 0 HB3 TYR A 37 -9.018 2.421 1.777 1.00 0.49 H new ATOM 0 HD1 TYR A 37 -6.610 -0.011 3.347 1.00 0.62 H new ATOM 0 HD2 TYR A 37 -9.596 2.968 3.953 1.00 1.01 H new ATOM 0 HE1 TYR A 37 -6.371 -0.267 5.778 1.00 0.81 H new ATOM 0 HE2 TYR A 37 -9.359 2.714 6.384 1.00 1.21 H new ATOM 0 HH TYR A 37 -8.331 1.684 8.043 1.00 1.31 H new ATOM 584 N ARG A 38 -11.019 -0.023 1.438 1.00 0.77 N ATOM 585 CA ARG A 38 -12.241 -0.653 1.911 1.00 1.00 C ATOM 586 C ARG A 38 -12.965 -1.307 0.743 1.00 2.00 C ATOM 587 O ARG A 38 -14.140 -1.041 0.494 1.00 2.42 O ATOM 588 CB ARG A 38 -13.144 0.380 2.590 1.00 1.51 C ATOM 589 CG ARG A 38 -12.630 0.858 3.939 1.00 2.19 C ATOM 590 CD ARG A 38 -13.572 1.881 4.555 1.00 3.08 C ATOM 591 NE ARG A 38 -13.355 2.049 5.990 1.00 3.58 N ATOM 592 CZ ARG A 38 -14.104 1.460 6.927 1.00 4.27 C ATOM 593 NH1 ARG A 38 -15.078 0.631 6.579 1.00 4.56 N ATOM 594 NH2 ARG A 38 -13.881 1.696 8.209 1.00 4.98 N ATOM 0 H ARG A 38 -11.173 0.684 0.720 1.00 0.77 H new ATOM 0 HA ARG A 38 -11.987 -1.419 2.644 1.00 1.00 H new ATOM 0 HB2 ARG A 38 -13.256 1.240 1.930 1.00 1.51 H new ATOM 0 HB3 ARG A 38 -14.136 -0.051 2.723 1.00 1.51 H new ATOM 0 HG2 ARG A 38 -12.522 0.008 4.612 1.00 2.19 H new ATOM 0 HG3 ARG A 38 -11.640 1.297 3.819 1.00 2.19 H new ATOM 0 HD2 ARG A 38 -13.438 2.841 4.056 1.00 3.08 H new ATOM 0 HD3 ARG A 38 -14.603 1.572 4.380 1.00 3.08 H new ATOM 0 HE ARG A 38 -12.589 2.650 6.294 1.00 3.58 H new ATOM 0 HH11 ARG A 38 -15.258 0.441 5.593 1.00 4.56 H new ATOM 0 HH12 ARG A 38 -15.648 0.183 7.297 1.00 4.56 H new ATOM 0 HH21 ARG A 38 -13.133 2.331 8.488 1.00 4.98 H new ATOM 0 HH22 ARG A 38 -14.457 1.243 8.919 1.00 4.98 H new ATOM 608 N GLY A 39 -12.242 -2.162 0.028 1.00 2.76 N ATOM 609 CA GLY A 39 -12.791 -2.809 -1.145 1.00 4.10 C ATOM 610 C GLY A 39 -13.467 -4.127 -0.827 1.00 4.55 C ATOM 611 O GLY A 39 -14.662 -4.158 -0.534 1.00 5.07 O ATOM 0 H GLY A 39 -11.279 -2.419 0.244 1.00 2.76 H new ATOM 0 HA2 GLY A 39 -13.511 -2.142 -1.619 1.00 4.10 H new ATOM 0 HA3 GLY A 39 -11.992 -2.980 -1.867 1.00 4.10 H new ATOM 615 N SER A 40 -12.699 -5.212 -0.865 1.00 4.61 N ATOM 616 CA SER A 40 -13.250 -6.544 -0.672 1.00 5.12 C ATOM 617 C SER A 40 -12.128 -7.573 -0.525 1.00 4.53 C ATOM 618 O SER A 40 -11.632 -8.107 -1.520 1.00 4.80 O ATOM 619 CB SER A 40 -14.146 -6.910 -1.861 1.00 6.17 C ATOM 620 OG SER A 40 -14.813 -8.144 -1.652 1.00 6.84 O ATOM 0 H SER A 40 -11.692 -5.192 -1.028 1.00 4.61 H new ATOM 0 HA SER A 40 -13.844 -6.549 0.242 1.00 5.12 H new ATOM 0 HB2 SER A 40 -14.881 -6.121 -2.020 1.00 6.17 H new ATOM 0 HB3 SER A 40 -13.543 -6.971 -2.767 1.00 6.17 H new ATOM 0 HG SER A 40 -15.377 -8.347 -2.428 1.00 6.84 H new ATOM 626 N GLY A 41 -11.717 -7.837 0.707 1.00 3.96 N ATOM 627 CA GLY A 41 -10.705 -8.846 0.943 1.00 3.59 C ATOM 628 C GLY A 41 -10.063 -8.717 2.307 1.00 3.07 C ATOM 629 O GLY A 41 -10.713 -8.311 3.272 1.00 3.44 O ATOM 0 H GLY A 41 -12.065 -7.372 1.545 1.00 3.96 H new ATOM 0 HA2 GLY A 41 -11.154 -9.835 0.849 1.00 3.59 H new ATOM 0 HA3 GLY A 41 -9.936 -8.771 0.175 1.00 3.59 H new ATOM 633 N GLY A 42 -8.787 -9.061 2.389 1.00 2.79 N ATOM 634 CA GLY A 42 -8.077 -8.974 3.644 1.00 2.71 C ATOM 635 C GLY A 42 -7.339 -7.663 3.781 1.00 2.08 C ATOM 636 O GLY A 42 -7.830 -6.738 4.426 1.00 2.24 O ATOM 0 H GLY A 42 -8.230 -9.400 1.605 1.00 2.79 H new ATOM 0 HA2 GLY A 42 -8.782 -9.082 4.469 1.00 2.71 H new ATOM 0 HA3 GLY A 42 -7.369 -9.799 3.719 1.00 2.71 H new ATOM 640 N ASN A 43 -6.159 -7.596 3.163 1.00 1.76 N ATOM 641 CA ASN A 43 -5.319 -6.396 3.166 1.00 1.73 C ATOM 642 C ASN A 43 -4.716 -6.127 4.541 1.00 1.55 C ATOM 643 O ASN A 43 -5.396 -6.175 5.567 1.00 2.22 O ATOM 644 CB ASN A 43 -6.091 -5.162 2.675 1.00 2.77 C ATOM 645 CG ASN A 43 -5.317 -3.872 2.889 1.00 3.55 C ATOM 646 OD1 ASN A 43 -5.488 -3.192 3.900 1.00 3.98 O ATOM 647 ND2 ASN A 43 -4.453 -3.530 1.947 1.00 4.26 N ATOM 0 H ASN A 43 -5.757 -8.376 2.644 1.00 1.76 H new ATOM 0 HA ASN A 43 -4.502 -6.588 2.470 1.00 1.73 H new ATOM 0 HB2 ASN A 43 -6.316 -5.276 1.615 1.00 2.77 H new ATOM 0 HB3 ASN A 43 -7.045 -5.101 3.199 1.00 2.77 H new ATOM 0 HD21 ASN A 43 -3.902 -2.677 2.046 1.00 4.26 H new ATOM 0 HD22 ASN A 43 -4.338 -4.119 1.122 1.00 4.26 H new ATOM 654 N GLY A 44 -3.421 -5.866 4.551 1.00 1.34 N ATOM 655 CA GLY A 44 -2.746 -5.502 5.776 1.00 1.54 C ATOM 656 C GLY A 44 -1.770 -4.368 5.560 1.00 1.22 C ATOM 657 O GLY A 44 -0.876 -4.150 6.375 1.00 1.94 O ATOM 0 H GLY A 44 -2.821 -5.900 3.727 1.00 1.34 H new ATOM 0 HA2 GLY A 44 -3.483 -5.211 6.525 1.00 1.54 H new ATOM 0 HA3 GLY A 44 -2.216 -6.369 6.171 1.00 1.54 H new ATOM 661 N ASN A 45 -1.953 -3.639 4.467 1.00 0.77 N ATOM 662 CA ASN A 45 -1.050 -2.552 4.102 1.00 0.80 C ATOM 663 C ASN A 45 -1.838 -1.333 3.634 1.00 0.86 C ATOM 664 O ASN A 45 -2.731 -1.446 2.794 1.00 1.81 O ATOM 665 CB ASN A 45 -0.085 -3.011 2.999 1.00 1.26 C ATOM 666 CG ASN A 45 0.890 -1.926 2.577 1.00 1.73 C ATOM 667 OD1 ASN A 45 0.610 -1.134 1.680 1.00 2.35 O ATOM 668 ND2 ASN A 45 2.049 -1.891 3.218 1.00 2.14 N ATOM 0 H ASN A 45 -2.723 -3.781 3.813 1.00 0.77 H new ATOM 0 HA ASN A 45 -0.473 -2.274 4.984 1.00 0.80 H new ATOM 0 HB2 ASN A 45 0.474 -3.878 3.350 1.00 1.26 H new ATOM 0 HB3 ASN A 45 -0.660 -3.333 2.131 1.00 1.26 H new ATOM 0 HD21 ASN A 45 2.747 -1.189 2.972 1.00 2.14 H new ATOM 0 HD22 ASN A 45 2.244 -2.566 3.957 1.00 2.14 H new ATOM 675 N ARG A 46 -1.513 -0.176 4.197 1.00 0.61 N ATOM 676 CA ARG A 46 -2.161 1.074 3.830 1.00 0.45 C ATOM 677 C ARG A 46 -1.182 2.236 3.938 1.00 0.38 C ATOM 678 O ARG A 46 -0.514 2.407 4.959 1.00 0.47 O ATOM 679 CB ARG A 46 -3.376 1.339 4.725 1.00 0.45 C ATOM 680 CG ARG A 46 -3.917 2.754 4.612 1.00 0.45 C ATOM 681 CD ARG A 46 -4.842 3.097 5.769 1.00 0.67 C ATOM 682 NE ARG A 46 -4.142 3.084 7.053 1.00 1.26 N ATOM 683 CZ ARG A 46 -4.535 3.762 8.129 1.00 1.65 C ATOM 684 NH1 ARG A 46 -5.625 4.519 8.090 1.00 1.74 N ATOM 685 NH2 ARG A 46 -3.829 3.685 9.244 1.00 2.59 N ATOM 0 H ARG A 46 -0.797 -0.079 4.917 1.00 0.61 H new ATOM 0 HA ARG A 46 -2.497 0.987 2.797 1.00 0.45 H new ATOM 0 HB2 ARG A 46 -4.167 0.635 4.467 1.00 0.45 H new ATOM 0 HB3 ARG A 46 -3.102 1.145 5.762 1.00 0.45 H new ATOM 0 HG2 ARG A 46 -3.087 3.460 4.588 1.00 0.45 H new ATOM 0 HG3 ARG A 46 -4.456 2.863 3.671 1.00 0.45 H new ATOM 0 HD2 ARG A 46 -5.279 4.082 5.604 1.00 0.67 H new ATOM 0 HD3 ARG A 46 -5.666 2.384 5.798 1.00 0.67 H new ATOM 0 HE ARG A 46 -3.297 2.518 7.129 1.00 1.26 H new ATOM 0 HH11 ARG A 46 -6.170 4.585 7.230 1.00 1.74 H new ATOM 0 HH12 ARG A 46 -5.918 5.035 8.920 1.00 1.74 H new ATOM 0 HH21 ARG A 46 -2.988 3.108 9.276 1.00 2.59 H new ATOM 0 HH22 ARG A 46 -4.125 4.202 10.072 1.00 2.59 H new ATOM 699 N PHE A 47 -1.105 3.021 2.882 1.00 0.30 N ATOM 700 CA PHE A 47 -0.279 4.215 2.849 1.00 0.26 C ATOM 701 C PHE A 47 -1.155 5.420 2.536 1.00 0.26 C ATOM 702 O PHE A 47 -2.098 5.318 1.763 1.00 0.40 O ATOM 703 CB PHE A 47 0.816 4.061 1.792 1.00 0.28 C ATOM 704 CG PHE A 47 1.897 3.103 2.193 1.00 0.39 C ATOM 705 CD1 PHE A 47 2.729 3.398 3.257 1.00 0.45 C ATOM 706 CD2 PHE A 47 2.081 1.912 1.510 1.00 0.52 C ATOM 707 CE1 PHE A 47 3.725 2.524 3.637 1.00 0.59 C ATOM 708 CE2 PHE A 47 3.078 1.031 1.885 1.00 0.65 C ATOM 709 CZ PHE A 47 3.902 1.338 2.951 1.00 0.68 C ATOM 0 H PHE A 47 -1.616 2.849 2.016 1.00 0.30 H new ATOM 0 HA PHE A 47 0.196 4.361 3.819 1.00 0.26 H new ATOM 0 HB2 PHE A 47 0.366 3.720 0.860 1.00 0.28 H new ATOM 0 HB3 PHE A 47 1.260 5.037 1.594 1.00 0.28 H new ATOM 0 HD1 PHE A 47 2.597 4.324 3.797 1.00 0.45 H new ATOM 0 HD2 PHE A 47 1.439 1.669 0.676 1.00 0.52 H new ATOM 0 HE1 PHE A 47 4.367 2.766 4.471 1.00 0.59 H new ATOM 0 HE2 PHE A 47 3.213 0.105 1.346 1.00 0.65 H new ATOM 0 HZ PHE A 47 4.682 0.653 3.247 1.00 0.68 H new ATOM 719 N LYS A 48 -0.866 6.556 3.149 1.00 0.30 N ATOM 720 CA LYS A 48 -1.676 7.751 2.927 1.00 0.34 C ATOM 721 C LYS A 48 -1.195 8.510 1.702 1.00 0.35 C ATOM 722 O LYS A 48 -1.995 8.943 0.877 1.00 0.41 O ATOM 723 CB LYS A 48 -1.662 8.678 4.142 1.00 0.47 C ATOM 724 CG LYS A 48 -2.617 8.283 5.262 1.00 0.85 C ATOM 725 CD LYS A 48 -2.344 6.888 5.790 1.00 0.84 C ATOM 726 CE LYS A 48 -2.797 6.746 7.232 1.00 1.33 C ATOM 727 NZ LYS A 48 -1.980 7.579 8.155 1.00 2.50 N ATOM 0 H LYS A 48 -0.088 6.680 3.797 1.00 0.30 H new ATOM 0 HA LYS A 48 -2.700 7.416 2.763 1.00 0.34 H new ATOM 0 HB2 LYS A 48 -0.649 8.712 4.543 1.00 0.47 H new ATOM 0 HB3 LYS A 48 -1.909 9.688 3.813 1.00 0.47 H new ATOM 0 HG2 LYS A 48 -2.532 9.000 6.078 1.00 0.85 H new ATOM 0 HG3 LYS A 48 -3.643 8.336 4.897 1.00 0.85 H new ATOM 0 HD2 LYS A 48 -2.860 6.155 5.170 1.00 0.84 H new ATOM 0 HD3 LYS A 48 -1.278 6.672 5.718 1.00 0.84 H new ATOM 0 HE2 LYS A 48 -3.845 7.035 7.313 1.00 1.33 H new ATOM 0 HE3 LYS A 48 -2.731 5.700 7.532 1.00 1.33 H new ATOM 0 HZ1 LYS A 48 -1.994 7.159 9.106 1.00 2.50 H new ATOM 0 HZ2 LYS A 48 -1.000 7.621 7.809 1.00 2.50 H new ATOM 0 HZ3 LYS A 48 -2.374 8.541 8.196 1.00 2.50 H new ATOM 741 N THR A 49 0.111 8.688 1.600 1.00 0.36 N ATOM 742 CA THR A 49 0.697 9.341 0.446 1.00 0.42 C ATOM 743 C THR A 49 1.746 8.432 -0.179 1.00 0.37 C ATOM 744 O THR A 49 2.390 7.642 0.512 1.00 0.36 O ATOM 745 CB THR A 49 1.335 10.691 0.829 1.00 0.53 C ATOM 746 OG1 THR A 49 2.309 10.508 1.865 1.00 0.52 O ATOM 747 CG2 THR A 49 0.281 11.681 1.296 1.00 0.67 C ATOM 0 H THR A 49 0.785 8.388 2.304 1.00 0.36 H new ATOM 0 HA THR A 49 -0.097 9.536 -0.275 1.00 0.42 H new ATOM 0 HB THR A 49 1.822 11.091 -0.060 1.00 0.53 H new ATOM 0 HG1 THR A 49 2.707 11.373 2.097 1.00 0.52 H new ATOM 0 HG21 THR A 49 0.759 12.624 1.560 1.00 0.67 H new ATOM 0 HG22 THR A 49 -0.439 11.851 0.495 1.00 0.67 H new ATOM 0 HG23 THR A 49 -0.234 11.279 2.168 1.00 0.67 H new ATOM 755 N LEU A 50 1.908 8.527 -1.494 1.00 0.36 N ATOM 756 CA LEU A 50 2.868 7.689 -2.193 1.00 0.32 C ATOM 757 C LEU A 50 4.276 8.175 -1.910 1.00 0.27 C ATOM 758 O LEU A 50 5.211 7.400 -1.931 1.00 0.24 O ATOM 759 CB LEU A 50 2.498 7.606 -3.700 1.00 0.37 C ATOM 760 CG LEU A 50 3.541 7.952 -4.793 1.00 0.47 C ATOM 761 CD1 LEU A 50 4.002 9.399 -4.706 1.00 0.55 C ATOM 762 CD2 LEU A 50 4.723 6.984 -4.790 1.00 0.49 C ATOM 0 H LEU A 50 1.390 9.171 -2.091 1.00 0.36 H new ATOM 0 HA LEU A 50 2.831 6.663 -1.826 1.00 0.32 H new ATOM 0 HB2 LEU A 50 2.160 6.588 -3.891 1.00 0.37 H new ATOM 0 HB3 LEU A 50 1.641 8.261 -3.856 1.00 0.37 H new ATOM 0 HG LEU A 50 3.035 7.834 -5.751 1.00 0.47 H new ATOM 0 HD11 LEU A 50 4.732 9.596 -5.491 1.00 0.55 H new ATOM 0 HD12 LEU A 50 3.146 10.062 -4.832 1.00 0.55 H new ATOM 0 HD13 LEU A 50 4.459 9.577 -3.733 1.00 0.55 H new ATOM 0 HD21 LEU A 50 5.427 7.267 -5.573 1.00 0.49 H new ATOM 0 HD22 LEU A 50 5.222 7.022 -3.822 1.00 0.49 H new ATOM 0 HD23 LEU A 50 4.364 5.971 -4.973 1.00 0.49 H new ATOM 774 N GLU A 51 4.404 9.448 -1.593 1.00 0.29 N ATOM 775 CA GLU A 51 5.700 10.015 -1.225 1.00 0.27 C ATOM 776 C GLU A 51 6.211 9.369 0.065 1.00 0.24 C ATOM 777 O GLU A 51 7.405 9.140 0.229 1.00 0.25 O ATOM 778 CB GLU A 51 5.600 11.536 -1.060 1.00 0.33 C ATOM 779 CG GLU A 51 4.642 11.967 0.039 1.00 0.44 C ATOM 780 CD GLU A 51 4.537 13.469 0.176 1.00 0.61 C ATOM 781 OE1 GLU A 51 5.426 14.070 0.807 1.00 0.76 O ATOM 782 OE2 GLU A 51 3.573 14.057 -0.350 1.00 0.87 O ATOM 0 H GLU A 51 3.632 10.114 -1.581 1.00 0.29 H new ATOM 0 HA GLU A 51 6.409 9.806 -2.026 1.00 0.27 H new ATOM 0 HB2 GLU A 51 6.591 11.936 -0.844 1.00 0.33 H new ATOM 0 HB3 GLU A 51 5.278 11.975 -2.004 1.00 0.33 H new ATOM 0 HG2 GLU A 51 3.653 11.557 -0.167 1.00 0.44 H new ATOM 0 HG3 GLU A 51 4.972 11.543 0.988 1.00 0.44 H new ATOM 789 N ASP A 52 5.274 9.075 0.955 1.00 0.27 N ATOM 790 CA ASP A 52 5.551 8.357 2.200 1.00 0.29 C ATOM 791 C ASP A 52 5.918 6.921 1.877 1.00 0.27 C ATOM 792 O ASP A 52 6.970 6.415 2.271 1.00 0.29 O ATOM 793 CB ASP A 52 4.289 8.372 3.072 1.00 0.34 C ATOM 794 CG ASP A 52 4.451 7.679 4.410 1.00 0.44 C ATOM 795 OD1 ASP A 52 4.245 6.448 4.470 1.00 0.63 O ATOM 796 OD2 ASP A 52 4.717 8.372 5.415 1.00 0.51 O ATOM 0 H ASP A 52 4.293 9.328 0.837 1.00 0.27 H new ATOM 0 HA ASP A 52 6.375 8.835 2.730 1.00 0.29 H new ATOM 0 HB2 ASP A 52 3.992 9.407 3.245 1.00 0.34 H new ATOM 0 HB3 ASP A 52 3.477 7.895 2.524 1.00 0.34 H new ATOM 801 N CYS A 53 5.026 6.290 1.137 1.00 0.25 N ATOM 802 CA CYS A 53 5.201 4.920 0.681 1.00 0.25 C ATOM 803 C CYS A 53 6.523 4.737 -0.071 1.00 0.25 C ATOM 804 O CYS A 53 7.282 3.803 0.206 1.00 0.31 O ATOM 805 CB CYS A 53 4.021 4.547 -0.217 1.00 0.24 C ATOM 806 SG CYS A 53 4.211 2.977 -1.109 1.00 0.29 S ATOM 0 H CYS A 53 4.151 6.716 0.832 1.00 0.25 H new ATOM 0 HA CYS A 53 5.234 4.263 1.550 1.00 0.25 H new ATOM 0 HB2 CYS A 53 3.120 4.495 0.394 1.00 0.24 H new ATOM 0 HB3 CYS A 53 3.868 5.345 -0.943 1.00 0.24 H new ATOM 811 N GLU A 54 6.805 5.636 -1.008 1.00 0.22 N ATOM 812 CA GLU A 54 7.995 5.524 -1.835 1.00 0.26 C ATOM 813 C GLU A 54 9.227 5.839 -1.034 1.00 0.28 C ATOM 814 O GLU A 54 10.302 5.312 -1.312 1.00 0.32 O ATOM 815 CB GLU A 54 7.944 6.455 -3.057 1.00 0.27 C ATOM 816 CG GLU A 54 8.173 7.928 -2.743 1.00 0.25 C ATOM 817 CD GLU A 54 8.256 8.789 -3.991 1.00 0.32 C ATOM 818 OE1 GLU A 54 9.356 8.902 -4.569 1.00 0.52 O ATOM 819 OE2 GLU A 54 7.225 9.360 -4.406 1.00 0.44 O ATOM 0 H GLU A 54 6.224 6.449 -1.212 1.00 0.22 H new ATOM 0 HA GLU A 54 8.032 4.494 -2.189 1.00 0.26 H new ATOM 0 HB2 GLU A 54 8.695 6.130 -3.777 1.00 0.27 H new ATOM 0 HB3 GLU A 54 6.973 6.347 -3.539 1.00 0.27 H new ATOM 0 HG2 GLU A 54 7.363 8.290 -2.110 1.00 0.25 H new ATOM 0 HG3 GLU A 54 9.095 8.034 -2.172 1.00 0.25 H new ATOM 826 N ALA A 55 9.073 6.699 -0.045 1.00 0.29 N ATOM 827 CA ALA A 55 10.180 7.046 0.796 1.00 0.33 C ATOM 828 C ALA A 55 10.751 5.776 1.395 1.00 0.36 C ATOM 829 O ALA A 55 11.823 5.321 1.005 1.00 0.42 O ATOM 830 CB ALA A 55 9.758 8.037 1.880 1.00 0.35 C ATOM 0 H ALA A 55 8.194 7.162 0.187 1.00 0.29 H new ATOM 0 HA ALA A 55 10.950 7.540 0.203 1.00 0.33 H new ATOM 0 HB1 ALA A 55 10.618 8.282 2.503 1.00 0.35 H new ATOM 0 HB2 ALA A 55 9.376 8.945 1.414 1.00 0.35 H new ATOM 0 HB3 ALA A 55 8.978 7.591 2.497 1.00 0.35 H new ATOM 836 N THR A 56 9.980 5.154 2.263 1.00 0.34 N ATOM 837 CA THR A 56 10.432 3.963 2.959 1.00 0.37 C ATOM 838 C THR A 56 10.646 2.775 2.012 1.00 0.34 C ATOM 839 O THR A 56 11.743 2.204 1.958 1.00 0.41 O ATOM 840 CB THR A 56 9.457 3.575 4.101 1.00 0.38 C ATOM 841 OG1 THR A 56 9.820 2.310 4.668 1.00 0.41 O ATOM 842 CG2 THR A 56 8.013 3.522 3.617 1.00 0.36 C ATOM 0 H THR A 56 9.035 5.453 2.505 1.00 0.34 H new ATOM 0 HA THR A 56 11.400 4.210 3.395 1.00 0.37 H new ATOM 0 HB THR A 56 9.533 4.349 4.865 1.00 0.38 H new ATOM 0 HG1 THR A 56 9.195 2.083 5.388 1.00 0.41 H new ATOM 0 HG21 THR A 56 7.361 3.247 4.446 1.00 0.36 H new ATOM 0 HG22 THR A 56 7.721 4.500 3.235 1.00 0.36 H new ATOM 0 HG23 THR A 56 7.922 2.781 2.823 1.00 0.36 H new ATOM 850 N CYS A 57 9.636 2.456 1.218 1.00 0.30 N ATOM 851 CA CYS A 57 9.603 1.181 0.510 1.00 0.33 C ATOM 852 C CYS A 57 10.389 1.255 -0.799 1.00 0.43 C ATOM 853 O CYS A 57 11.090 0.317 -1.166 1.00 0.61 O ATOM 854 CB CYS A 57 8.154 0.763 0.244 1.00 0.34 C ATOM 855 SG CYS A 57 7.947 -0.963 -0.304 1.00 0.56 S ATOM 0 H CYS A 57 8.830 3.058 1.046 1.00 0.30 H new ATOM 0 HA CYS A 57 10.077 0.429 1.141 1.00 0.33 H new ATOM 0 HB2 CYS A 57 7.574 0.913 1.155 1.00 0.34 H new ATOM 0 HB3 CYS A 57 7.733 1.423 -0.514 1.00 0.34 H new ATOM 860 N VAL A 58 10.300 2.385 -1.489 1.00 0.37 N ATOM 861 CA VAL A 58 10.940 2.514 -2.791 1.00 0.46 C ATOM 862 C VAL A 58 12.442 2.785 -2.665 1.00 0.54 C ATOM 863 O VAL A 58 13.220 2.315 -3.495 1.00 0.62 O ATOM 864 CB VAL A 58 10.264 3.595 -3.677 1.00 0.46 C ATOM 865 CG1 VAL A 58 11.108 3.917 -4.900 1.00 0.58 C ATOM 866 CG2 VAL A 58 8.877 3.135 -4.108 1.00 0.47 C ATOM 0 H VAL A 58 9.798 3.215 -1.174 1.00 0.37 H new ATOM 0 HA VAL A 58 10.810 1.553 -3.288 1.00 0.46 H new ATOM 0 HB VAL A 58 10.172 4.503 -3.081 1.00 0.46 H new ATOM 0 HG11 VAL A 58 10.606 4.677 -5.499 1.00 0.58 H new ATOM 0 HG12 VAL A 58 12.082 4.290 -4.582 1.00 0.58 H new ATOM 0 HG13 VAL A 58 11.242 3.015 -5.497 1.00 0.58 H new ATOM 0 HG21 VAL A 58 8.415 3.903 -4.728 1.00 0.47 H new ATOM 0 HG22 VAL A 58 8.961 2.210 -4.678 1.00 0.47 H new ATOM 0 HG23 VAL A 58 8.260 2.962 -3.226 1.00 0.47 H new ATOM 876 N THR A 59 12.877 3.518 -1.638 1.00 0.56 N ATOM 877 CA THR A 59 14.304 3.784 -1.521 1.00 0.70 C ATOM 878 C THR A 59 15.041 2.604 -0.908 1.00 0.78 C ATOM 879 O THR A 59 16.003 2.087 -1.482 1.00 0.95 O ATOM 880 CB THR A 59 14.623 5.051 -0.711 1.00 0.91 C ATOM 881 OG1 THR A 59 14.252 4.892 0.660 1.00 1.11 O ATOM 882 CG2 THR A 59 13.921 6.258 -1.308 1.00 0.99 C ATOM 0 H THR A 59 12.289 3.920 -0.908 1.00 0.56 H new ATOM 0 HA THR A 59 14.650 3.946 -2.542 1.00 0.70 H new ATOM 0 HB THR A 59 15.700 5.214 -0.756 1.00 0.91 H new ATOM 0 HG1 THR A 59 13.470 5.450 0.854 1.00 1.11 H new ATOM 0 HG21 THR A 59 14.159 7.145 -0.721 1.00 0.99 H new ATOM 0 HG22 THR A 59 14.256 6.402 -2.335 1.00 0.99 H new ATOM 0 HG23 THR A 59 12.843 6.094 -1.297 1.00 0.99 H new ATOM 890 N ALA A 60 14.582 2.174 0.252 1.00 0.74 N ATOM 891 CA ALA A 60 15.245 1.102 0.984 1.00 0.91 C ATOM 892 C ALA A 60 15.001 -0.254 0.335 1.00 0.96 C ATOM 893 O ALA A 60 15.861 -1.137 0.396 1.00 1.14 O ATOM 894 CB ALA A 60 14.796 1.094 2.432 1.00 1.09 C ATOM 0 H ALA A 60 13.752 2.549 0.711 1.00 0.74 H new ATOM 0 HA ALA A 60 16.318 1.291 0.952 1.00 0.91 H new ATOM 0 HB1 ALA A 60 15.300 0.288 2.965 1.00 1.09 H new ATOM 0 HB2 ALA A 60 15.047 2.048 2.896 1.00 1.09 H new ATOM 0 HB3 ALA A 60 13.718 0.941 2.478 1.00 1.09 H new ATOM 900 N GLU A 61 13.844 -0.391 -0.302 1.00 0.97 N ATOM 901 CA GLU A 61 13.450 -1.619 -0.989 1.00 1.21 C ATOM 902 C GLU A 61 13.600 -2.841 -0.087 1.00 1.48 C ATOM 903 O GLU A 61 14.403 -3.738 -0.423 1.00 2.04 O ATOM 904 CB GLU A 61 14.280 -1.810 -2.259 1.00 1.34 C ATOM 905 CG GLU A 61 14.130 -0.685 -3.267 1.00 1.55 C ATOM 906 CD GLU A 61 14.747 -1.025 -4.605 1.00 2.21 C ATOM 907 OE1 GLU A 61 15.974 -0.861 -4.756 1.00 2.69 O ATOM 908 OE2 GLU A 61 14.011 -1.453 -5.519 1.00 2.51 O ATOM 909 OXT GLU A 61 12.923 -2.905 0.958 1.00 1.82 O ATOM 0 H GLU A 61 13.147 0.351 -0.358 1.00 0.97 H new ATOM 0 HA GLU A 61 12.398 -1.521 -1.255 1.00 1.21 H new ATOM 0 HB2 GLU A 61 15.331 -1.901 -1.984 1.00 1.34 H new ATOM 0 HB3 GLU A 61 13.992 -2.749 -2.732 1.00 1.34 H new ATOM 0 HG2 GLU A 61 13.072 -0.462 -3.404 1.00 1.55 H new ATOM 0 HG3 GLU A 61 14.598 0.217 -2.873 1.00 1.55 H new TER 916 GLU A 61