USER MOD reduce.3.24.130724 H: found=0, std=0, add=480, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 480 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 LYS NZ :NH3+ -114:sc= -0.167 (180deg=-2.13!) USER MOD Set 1.2: A 56 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 38 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 42 ASN : amide:sc= -0.152 K(o=-0.15,f=-1.6) USER MOD Single : A 1 LEU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= -0.185 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot -149:sc= 0.0825 USER MOD Single : A 13 ASN : amide:sc= -0.981 X(o=-0.98,f=-1.2) USER MOD Single : A 15 LYS NZ :NH3+ -131:sc= 0.198 (180deg=-0.438) USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.0988 USER MOD Single : A 18 LYS NZ :NH3+ -166:sc= -0.0105 (180deg=-0.212) USER MOD Single : A 21 THR OG1 : rot -170:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc= -0.0586 USER MOD Single : A 30 THR OG1 : rot 77:sc= 0.439 USER MOD Single : A 33 LYS NZ :NH3+ -134:sc= -2.1 (180deg=-4.97!) USER MOD Single : A 36 LYS NZ :NH3+ -174:sc= 1.68 (180deg=1.59) USER MOD Single : A 37 GLN : amide:sc= -4.38 K(o=-4.4,f=-1.9) USER MOD Single : A 40 ASN : amide:sc= -0.791 K(o=-0.79,f=-1.7!) USER MOD Single : A 49 THR OG1 : rot 106:sc= 0.317 USER MOD Single : A 50 TYR OH : rot 175:sc= -0.642 USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 THR OG1 : rot 180:sc= -0.037 USER MOD Single : A 60 THR OG1 : rot 180:sc= 0 USER MOD Single : A 62 LYS NZ :NH3+ -111:sc= -2.07 (180deg=-4.56!) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -3.863 4.795 -10.907 1.00 1.61 N ATOM 2 CA LEU A 1 -4.369 3.941 -9.791 1.00 1.86 C ATOM 3 C LEU A 1 -3.145 3.181 -9.232 1.00 1.58 C ATOM 4 O LEU A 1 -3.099 1.965 -9.248 1.00 1.84 O ATOM 5 CB LEU A 1 -5.466 2.949 -10.347 1.00 2.28 C ATOM 6 CG LEU A 1 -6.107 2.076 -9.212 1.00 2.83 C ATOM 7 CD1 LEU A 1 -6.863 2.943 -8.188 1.00 3.17 C ATOM 8 CD2 LEU A 1 -7.100 1.046 -9.802 1.00 3.24 C ATOM 0 H1 LEU A 1 -4.653 5.331 -11.320 1.00 1.61 H new ATOM 0 H2 LEU A 1 -3.149 5.457 -10.541 1.00 1.61 H new ATOM 0 H3 LEU A 1 -3.434 4.193 -11.638 1.00 1.61 H new ATOM 0 HA LEU A 1 -4.837 4.528 -9.001 1.00 1.86 H new ATOM 0 HB2 LEU A 1 -6.247 3.519 -10.849 1.00 2.28 H new ATOM 0 HB3 LEU A 1 -5.017 2.296 -11.095 1.00 2.28 H new ATOM 0 HG LEU A 1 -5.286 1.561 -8.713 1.00 2.83 H new ATOM 0 HD11 LEU A 1 -7.293 2.304 -7.417 1.00 3.17 H new ATOM 0 HD12 LEU A 1 -6.172 3.650 -7.729 1.00 3.17 H new ATOM 0 HD13 LEU A 1 -7.660 3.490 -8.692 1.00 3.17 H new ATOM 0 HD21 LEU A 1 -7.531 0.453 -8.995 1.00 3.24 H new ATOM 0 HD22 LEU A 1 -7.895 1.570 -10.332 1.00 3.24 H new ATOM 0 HD23 LEU A 1 -6.574 0.389 -10.494 1.00 3.24 H new ATOM 22 N THR A 2 -2.180 3.931 -8.759 1.00 1.22 N ATOM 23 CA THR A 2 -0.932 3.326 -8.184 1.00 1.08 C ATOM 24 C THR A 2 -0.640 3.931 -6.794 1.00 1.08 C ATOM 25 O THR A 2 -1.194 4.966 -6.480 1.00 1.22 O ATOM 26 CB THR A 2 0.247 3.604 -9.167 1.00 0.87 C ATOM 27 OG1 THR A 2 0.293 5.014 -9.357 1.00 0.88 O ATOM 28 CG2 THR A 2 -0.064 3.046 -10.572 1.00 1.05 C ATOM 0 H THR A 2 -2.202 4.951 -8.746 1.00 1.22 H new ATOM 0 HA THR A 2 -1.058 2.250 -8.059 1.00 1.08 H new ATOM 0 HB THR A 2 1.156 3.161 -8.760 1.00 0.87 H new ATOM 0 HG1 THR A 2 1.024 5.238 -9.970 1.00 0.88 H new ATOM 0 HG21 THR A 2 0.773 3.252 -11.239 1.00 1.05 H new ATOM 0 HG22 THR A 2 -0.221 1.969 -10.509 1.00 1.05 H new ATOM 0 HG23 THR A 2 -0.964 3.522 -10.961 1.00 1.05 H new ATOM 36 N PRO A 3 0.204 3.312 -5.990 1.00 1.17 N ATOM 37 CA PRO A 3 0.533 3.839 -4.635 1.00 1.13 C ATOM 38 C PRO A 3 1.247 5.184 -4.814 1.00 0.84 C ATOM 39 O PRO A 3 0.742 6.201 -4.383 1.00 0.84 O ATOM 40 CB PRO A 3 1.412 2.741 -3.993 1.00 1.34 C ATOM 41 CG PRO A 3 1.040 1.477 -4.811 1.00 1.74 C ATOM 42 CD PRO A 3 0.925 2.034 -6.247 1.00 1.51 C ATOM 0 HA PRO A 3 -0.325 4.036 -3.991 1.00 1.13 H new ATOM 0 HB2 PRO A 3 2.474 2.976 -4.072 1.00 1.34 H new ATOM 0 HB3 PRO A 3 1.192 2.616 -2.933 1.00 1.34 H new ATOM 0 HG2 PRO A 3 1.805 0.704 -4.735 1.00 1.74 H new ATOM 0 HG3 PRO A 3 0.104 1.034 -4.471 1.00 1.74 H new ATOM 0 HD2 PRO A 3 1.900 2.194 -6.708 1.00 1.51 H new ATOM 0 HD3 PRO A 3 0.366 1.369 -6.905 1.00 1.51 H new ATOM 50 N ALA A 4 2.386 5.111 -5.465 1.00 0.74 N ATOM 51 CA ALA A 4 3.257 6.298 -5.761 1.00 0.61 C ATOM 52 C ALA A 4 3.354 7.371 -4.655 1.00 0.52 C ATOM 53 O ALA A 4 2.890 7.208 -3.544 1.00 0.67 O ATOM 54 CB ALA A 4 2.720 6.927 -7.062 1.00 0.57 C ATOM 0 H ALA A 4 2.765 4.233 -5.820 1.00 0.74 H new ATOM 0 HA ALA A 4 4.279 5.929 -5.843 1.00 0.61 H new ATOM 0 HB1 ALA A 4 3.322 7.798 -7.321 1.00 0.57 H new ATOM 0 HB2 ALA A 4 2.773 6.196 -7.869 1.00 0.57 H new ATOM 0 HB3 ALA A 4 1.684 7.233 -6.918 1.00 0.57 H new ATOM 60 N VAL A 5 3.989 8.450 -5.025 1.00 0.46 N ATOM 61 CA VAL A 5 4.180 9.604 -4.095 1.00 0.44 C ATOM 62 C VAL A 5 3.324 10.741 -4.669 1.00 0.33 C ATOM 63 O VAL A 5 3.206 10.879 -5.872 1.00 0.43 O ATOM 64 CB VAL A 5 5.695 9.979 -4.061 1.00 0.67 C ATOM 65 CG1 VAL A 5 6.227 10.342 -5.471 1.00 0.83 C ATOM 66 CG2 VAL A 5 5.927 11.164 -3.092 1.00 0.73 C ATOM 0 H VAL A 5 4.392 8.584 -5.952 1.00 0.46 H new ATOM 0 HA VAL A 5 3.880 9.384 -3.070 1.00 0.44 H new ATOM 0 HB VAL A 5 6.244 9.106 -3.710 1.00 0.67 H new ATOM 0 HG11 VAL A 5 7.285 10.597 -5.406 1.00 0.83 H new ATOM 0 HG12 VAL A 5 6.100 9.490 -6.139 1.00 0.83 H new ATOM 0 HG13 VAL A 5 5.671 11.195 -5.861 1.00 0.83 H new ATOM 0 HG21 VAL A 5 6.987 11.418 -3.075 1.00 0.73 H new ATOM 0 HG22 VAL A 5 5.352 12.027 -3.428 1.00 0.73 H new ATOM 0 HG23 VAL A 5 5.606 10.882 -2.089 1.00 0.73 H new ATOM 76 N THR A 6 2.752 11.518 -3.786 1.00 0.29 N ATOM 77 CA THR A 6 1.890 12.661 -4.207 1.00 0.35 C ATOM 78 C THR A 6 2.324 13.937 -3.486 1.00 0.32 C ATOM 79 O THR A 6 3.113 13.894 -2.562 1.00 0.37 O ATOM 80 CB THR A 6 0.434 12.285 -3.867 1.00 0.51 C ATOM 81 OG1 THR A 6 -0.370 13.315 -4.433 1.00 0.75 O ATOM 82 CG2 THR A 6 0.148 12.327 -2.345 1.00 0.65 C ATOM 0 H THR A 6 2.848 11.407 -2.777 1.00 0.29 H new ATOM 0 HA THR A 6 1.981 12.853 -5.276 1.00 0.35 H new ATOM 0 HB THR A 6 0.236 11.279 -4.236 1.00 0.51 H new ATOM 0 HG1 THR A 6 -1.315 13.130 -4.250 1.00 0.75 H new ATOM 0 HG21 THR A 6 -0.891 12.054 -2.162 1.00 0.65 H new ATOM 0 HG22 THR A 6 0.804 11.623 -1.832 1.00 0.65 H new ATOM 0 HG23 THR A 6 0.330 13.333 -1.968 1.00 0.65 H new ATOM 90 N THR A 7 1.773 15.032 -3.933 1.00 0.32 N ATOM 91 CA THR A 7 2.097 16.355 -3.327 1.00 0.33 C ATOM 92 C THR A 7 0.829 16.796 -2.596 1.00 0.32 C ATOM 93 O THR A 7 -0.264 16.679 -3.117 1.00 0.40 O ATOM 94 CB THR A 7 2.467 17.341 -4.453 1.00 0.44 C ATOM 95 OG1 THR A 7 3.599 16.740 -5.074 1.00 0.55 O ATOM 96 CG2 THR A 7 2.987 18.680 -3.888 1.00 0.57 C ATOM 0 H THR A 7 1.104 15.067 -4.702 1.00 0.32 H new ATOM 0 HA THR A 7 2.941 16.313 -2.638 1.00 0.33 H new ATOM 0 HB THR A 7 1.604 17.529 -5.092 1.00 0.44 H new ATOM 0 HG1 THR A 7 3.905 17.306 -5.813 1.00 0.55 H new ATOM 0 HG21 THR A 7 3.238 19.349 -4.711 1.00 0.57 H new ATOM 0 HG22 THR A 7 2.215 19.138 -3.270 1.00 0.57 H new ATOM 0 HG23 THR A 7 3.876 18.499 -3.284 1.00 0.57 H new ATOM 104 N TYR A 8 1.030 17.290 -1.404 1.00 0.32 N ATOM 105 CA TYR A 8 -0.105 17.765 -0.560 1.00 0.35 C ATOM 106 C TYR A 8 0.214 19.193 -0.174 1.00 0.33 C ATOM 107 O TYR A 8 1.341 19.636 -0.305 1.00 0.42 O ATOM 108 CB TYR A 8 -0.212 16.910 0.682 1.00 0.38 C ATOM 109 CG TYR A 8 -1.652 16.800 1.206 1.00 0.42 C ATOM 110 CD1 TYR A 8 -2.604 16.152 0.440 1.00 0.52 C ATOM 111 CD2 TYR A 8 -2.021 17.317 2.432 1.00 0.45 C ATOM 112 CE1 TYR A 8 -3.899 16.022 0.891 1.00 0.61 C ATOM 113 CE2 TYR A 8 -3.319 17.185 2.884 1.00 0.51 C ATOM 114 CZ TYR A 8 -4.267 16.536 2.116 1.00 0.57 C ATOM 115 OH TYR A 8 -5.570 16.390 2.551 1.00 0.64 O ATOM 0 H TYR A 8 1.949 17.386 -0.972 1.00 0.32 H new ATOM 0 HA TYR A 8 -1.051 17.702 -1.097 1.00 0.35 H new ATOM 0 HB2 TYR A 8 0.168 15.912 0.464 1.00 0.38 H new ATOM 0 HB3 TYR A 8 0.423 17.330 1.462 1.00 0.38 H new ATOM 0 HD1 TYR A 8 -2.329 15.744 -0.521 1.00 0.52 H new ATOM 0 HD2 TYR A 8 -1.290 17.828 3.041 1.00 0.45 H new ATOM 0 HE1 TYR A 8 -4.631 15.514 0.281 1.00 0.61 H new ATOM 0 HE2 TYR A 8 -3.596 17.592 3.845 1.00 0.51 H new ATOM 0 HH TYR A 8 -5.814 17.154 3.114 1.00 0.64 H new ATOM 125 N LYS A 9 -0.796 19.854 0.309 1.00 0.33 N ATOM 126 CA LYS A 9 -0.607 21.279 0.723 1.00 0.31 C ATOM 127 C LYS A 9 -1.003 21.471 2.175 1.00 0.29 C ATOM 128 O LYS A 9 -1.922 20.836 2.651 1.00 0.40 O ATOM 129 CB LYS A 9 -1.477 22.186 -0.166 1.00 0.40 C ATOM 130 CG LYS A 9 -1.184 21.908 -1.659 1.00 0.46 C ATOM 131 CD LYS A 9 -1.935 22.893 -2.591 1.00 0.66 C ATOM 132 CE LYS A 9 -3.472 22.765 -2.448 1.00 0.82 C ATOM 133 NZ LYS A 9 -3.993 23.588 -1.313 1.00 0.89 N ATOM 0 H LYS A 9 -1.736 19.480 0.436 1.00 0.33 H new ATOM 0 HA LYS A 9 0.445 21.541 0.609 1.00 0.31 H new ATOM 0 HB2 LYS A 9 -2.532 22.010 0.044 1.00 0.40 H new ATOM 0 HB3 LYS A 9 -1.277 23.233 0.063 1.00 0.40 H new ATOM 0 HG2 LYS A 9 -0.112 21.985 -1.839 1.00 0.46 H new ATOM 0 HG3 LYS A 9 -1.475 20.886 -1.901 1.00 0.46 H new ATOM 0 HD2 LYS A 9 -1.633 23.914 -2.359 1.00 0.66 H new ATOM 0 HD3 LYS A 9 -1.650 22.703 -3.626 1.00 0.66 H new ATOM 0 HE2 LYS A 9 -3.951 23.079 -3.375 1.00 0.82 H new ATOM 0 HE3 LYS A 9 -3.737 21.719 -2.291 1.00 0.82 H new ATOM 0 HZ1 LYS A 9 -4.375 22.961 -0.576 1.00 0.89 H new ATOM 0 HZ2 LYS A 9 -3.220 24.159 -0.915 1.00 0.89 H new ATOM 0 HZ3 LYS A 9 -4.746 24.217 -1.657 1.00 0.89 H new ATOM 147 N LEU A 10 -0.286 22.346 2.828 1.00 0.25 N ATOM 148 CA LEU A 10 -0.551 22.655 4.263 1.00 0.23 C ATOM 149 C LEU A 10 -0.604 24.172 4.424 1.00 0.22 C ATOM 150 O LEU A 10 0.304 24.872 4.021 1.00 0.30 O ATOM 151 CB LEU A 10 0.592 22.009 5.085 1.00 0.24 C ATOM 152 CG LEU A 10 0.759 22.426 6.592 1.00 0.29 C ATOM 153 CD1 LEU A 10 1.482 23.780 6.743 1.00 0.37 C ATOM 154 CD2 LEU A 10 -0.575 22.491 7.351 1.00 0.34 C ATOM 0 H LEU A 10 0.488 22.870 2.419 1.00 0.25 H new ATOM 0 HA LEU A 10 -1.502 22.256 4.615 1.00 0.23 H new ATOM 0 HB2 LEU A 10 0.454 20.928 5.053 1.00 0.24 H new ATOM 0 HB3 LEU A 10 1.531 22.225 4.575 1.00 0.24 H new ATOM 0 HG LEU A 10 1.368 21.637 7.033 1.00 0.29 H new ATOM 0 HD11 LEU A 10 1.575 24.027 7.801 1.00 0.37 H new ATOM 0 HD12 LEU A 10 2.475 23.714 6.297 1.00 0.37 H new ATOM 0 HD13 LEU A 10 0.908 24.557 6.238 1.00 0.37 H new ATOM 0 HD21 LEU A 10 -0.392 22.784 8.385 1.00 0.34 H new ATOM 0 HD22 LEU A 10 -1.228 23.223 6.877 1.00 0.34 H new ATOM 0 HD23 LEU A 10 -1.053 21.512 7.331 1.00 0.34 H new ATOM 166 N VAL A 11 -1.672 24.630 5.015 1.00 0.23 N ATOM 167 CA VAL A 11 -1.856 26.091 5.244 1.00 0.25 C ATOM 168 C VAL A 11 -1.677 26.287 6.743 1.00 0.25 C ATOM 169 O VAL A 11 -2.040 25.462 7.558 1.00 0.29 O ATOM 170 CB VAL A 11 -3.265 26.518 4.841 1.00 0.28 C ATOM 171 CG1 VAL A 11 -3.430 28.052 4.968 1.00 0.52 C ATOM 172 CG2 VAL A 11 -3.522 26.124 3.372 1.00 0.42 C ATOM 0 H VAL A 11 -2.436 24.046 5.354 1.00 0.23 H new ATOM 0 HA VAL A 11 -1.152 26.682 4.658 1.00 0.25 H new ATOM 0 HB VAL A 11 -3.974 26.021 5.503 1.00 0.28 H new ATOM 0 HG11 VAL A 11 -4.441 28.335 4.676 1.00 0.52 H new ATOM 0 HG12 VAL A 11 -3.253 28.353 6.001 1.00 0.52 H new ATOM 0 HG13 VAL A 11 -2.712 28.550 4.317 1.00 0.52 H new ATOM 0 HG21 VAL A 11 -4.528 26.429 3.084 1.00 0.42 H new ATOM 0 HG22 VAL A 11 -2.795 26.620 2.730 1.00 0.42 H new ATOM 0 HG23 VAL A 11 -3.425 25.044 3.263 1.00 0.42 H new ATOM 182 N ILE A 12 -1.121 27.415 7.044 1.00 0.25 N ATOM 183 CA ILE A 12 -0.854 27.790 8.465 1.00 0.26 C ATOM 184 C ILE A 12 -1.618 29.063 8.777 1.00 0.28 C ATOM 185 O ILE A 12 -1.489 30.006 8.028 1.00 0.36 O ATOM 186 CB ILE A 12 0.640 28.076 8.671 1.00 0.29 C ATOM 187 CG1 ILE A 12 1.462 26.834 8.190 1.00 0.32 C ATOM 188 CG2 ILE A 12 0.914 28.470 10.150 1.00 0.33 C ATOM 189 CD1 ILE A 12 2.834 26.722 8.868 1.00 0.42 C ATOM 0 H ILE A 12 -0.831 28.113 6.358 1.00 0.25 H new ATOM 0 HA ILE A 12 -1.162 26.969 9.113 1.00 0.26 H new ATOM 0 HB ILE A 12 0.959 28.929 8.072 1.00 0.29 H new ATOM 0 HG12 ILE A 12 0.890 25.928 8.389 1.00 0.32 H new ATOM 0 HG13 ILE A 12 1.600 26.893 7.110 1.00 0.32 H new ATOM 0 HG21 ILE A 12 1.977 28.670 10.282 1.00 0.33 H new ATOM 0 HG22 ILE A 12 0.343 29.364 10.400 1.00 0.33 H new ATOM 0 HG23 ILE A 12 0.614 27.653 10.806 1.00 0.33 H new ATOM 0 HD11 ILE A 12 3.355 25.841 8.492 1.00 0.42 H new ATOM 0 HD12 ILE A 12 3.422 27.613 8.648 1.00 0.42 H new ATOM 0 HD13 ILE A 12 2.701 26.632 9.946 1.00 0.42 H new ATOM 201 N ASN A 13 -2.364 29.058 9.846 1.00 0.34 N ATOM 202 CA ASN A 13 -3.147 30.265 10.236 1.00 0.39 C ATOM 203 C ASN A 13 -2.804 30.604 11.689 1.00 0.41 C ATOM 204 O ASN A 13 -2.507 29.733 12.481 1.00 0.56 O ATOM 205 CB ASN A 13 -4.652 29.955 10.091 1.00 0.46 C ATOM 206 CG ASN A 13 -5.497 31.176 10.502 1.00 0.59 C ATOM 207 OD1 ASN A 13 -5.423 32.238 9.919 1.00 0.75 O ATOM 208 ND2 ASN A 13 -6.314 31.048 11.510 1.00 0.77 N ATOM 0 H ASN A 13 -2.466 28.260 10.474 1.00 0.34 H new ATOM 0 HA ASN A 13 -2.904 31.114 9.597 1.00 0.39 H new ATOM 0 HB2 ASN A 13 -4.875 29.682 9.060 1.00 0.46 H new ATOM 0 HB3 ASN A 13 -4.914 29.098 10.712 1.00 0.46 H new ATOM 0 HD21 ASN A 13 -6.887 31.838 11.805 1.00 0.77 H new ATOM 0 HD22 ASN A 13 -6.380 30.158 12.003 1.00 0.77 H new ATOM 215 N GLY A 14 -2.858 31.871 11.987 1.00 0.38 N ATOM 216 CA GLY A 14 -2.557 32.348 13.369 1.00 0.44 C ATOM 217 C GLY A 14 -3.895 32.744 13.989 1.00 0.46 C ATOM 218 O GLY A 14 -4.339 32.150 14.952 1.00 0.54 O ATOM 0 H GLY A 14 -3.101 32.608 11.325 1.00 0.38 H new ATOM 0 HA2 GLY A 14 -2.075 31.565 13.954 1.00 0.44 H new ATOM 0 HA3 GLY A 14 -1.873 33.196 13.347 1.00 0.44 H new ATOM 222 N LYS A 15 -4.492 33.747 13.402 1.00 0.53 N ATOM 223 CA LYS A 15 -5.812 34.264 13.874 1.00 0.62 C ATOM 224 C LYS A 15 -6.693 34.474 12.642 1.00 0.79 C ATOM 225 O LYS A 15 -7.719 33.839 12.490 1.00 0.94 O ATOM 226 CB LYS A 15 -5.596 35.599 14.631 1.00 0.75 C ATOM 227 CG LYS A 15 -4.827 35.365 15.956 1.00 0.66 C ATOM 228 CD LYS A 15 -5.719 34.612 16.983 1.00 0.59 C ATOM 229 CE LYS A 15 -4.896 34.254 18.232 1.00 0.70 C ATOM 230 NZ LYS A 15 -3.831 33.266 17.880 1.00 0.90 N ATOM 0 H LYS A 15 -4.111 34.242 12.596 1.00 0.53 H new ATOM 0 HA LYS A 15 -6.293 33.562 14.555 1.00 0.62 H new ATOM 0 HB2 LYS A 15 -5.040 36.293 14.001 1.00 0.75 H new ATOM 0 HB3 LYS A 15 -6.560 36.062 14.842 1.00 0.75 H new ATOM 0 HG2 LYS A 15 -3.923 34.789 15.761 1.00 0.66 H new ATOM 0 HG3 LYS A 15 -4.512 36.321 16.373 1.00 0.66 H new ATOM 0 HD2 LYS A 15 -6.569 35.234 17.264 1.00 0.59 H new ATOM 0 HD3 LYS A 15 -6.122 33.706 16.531 1.00 0.59 H new ATOM 0 HE2 LYS A 15 -4.444 35.154 18.650 1.00 0.70 H new ATOM 0 HE3 LYS A 15 -5.548 33.839 19.000 1.00 0.70 H new ATOM 0 HZ1 LYS A 15 -3.851 32.478 18.558 1.00 0.90 H new ATOM 0 HZ2 LYS A 15 -3.999 32.902 16.920 1.00 0.90 H new ATOM 0 HZ3 LYS A 15 -2.901 33.730 17.916 1.00 0.90 H new ATOM 244 N THR A 16 -6.234 35.371 11.808 1.00 0.85 N ATOM 245 CA THR A 16 -6.943 35.728 10.542 1.00 1.06 C ATOM 246 C THR A 16 -6.003 35.484 9.356 1.00 0.96 C ATOM 247 O THR A 16 -6.365 34.847 8.384 1.00 1.21 O ATOM 248 CB THR A 16 -7.378 37.221 10.634 1.00 1.31 C ATOM 249 OG1 THR A 16 -6.212 37.953 10.989 1.00 1.31 O ATOM 250 CG2 THR A 16 -8.356 37.439 11.813 1.00 1.51 C ATOM 0 H THR A 16 -5.368 35.888 11.958 1.00 0.85 H new ATOM 0 HA THR A 16 -7.831 35.113 10.396 1.00 1.06 H new ATOM 0 HB THR A 16 -7.840 37.520 9.693 1.00 1.31 H new ATOM 0 HG1 THR A 16 -6.432 38.905 11.059 1.00 1.31 H new ATOM 0 HG21 THR A 16 -8.645 38.489 11.856 1.00 1.51 H new ATOM 0 HG22 THR A 16 -9.244 36.824 11.668 1.00 1.51 H new ATOM 0 HG23 THR A 16 -7.869 37.158 12.747 1.00 1.51 H new ATOM 258 N LEU A 17 -4.810 36.005 9.488 1.00 0.73 N ATOM 259 CA LEU A 17 -3.789 35.846 8.410 1.00 0.64 C ATOM 260 C LEU A 17 -3.230 34.416 8.393 1.00 0.50 C ATOM 261 O LEU A 17 -3.187 33.743 9.407 1.00 0.47 O ATOM 262 CB LEU A 17 -2.646 36.894 8.644 1.00 0.75 C ATOM 263 CG LEU A 17 -1.725 36.695 9.911 1.00 0.81 C ATOM 264 CD1 LEU A 17 -2.509 36.383 11.207 1.00 0.88 C ATOM 265 CD2 LEU A 17 -0.606 35.650 9.681 1.00 0.79 C ATOM 0 H LEU A 17 -4.498 36.536 10.301 1.00 0.73 H new ATOM 0 HA LEU A 17 -4.251 36.023 7.439 1.00 0.64 H new ATOM 0 HB2 LEU A 17 -2.007 36.898 7.761 1.00 0.75 H new ATOM 0 HB3 LEU A 17 -3.103 37.881 8.712 1.00 0.75 H new ATOM 0 HG LEU A 17 -1.250 37.665 10.057 1.00 0.81 H new ATOM 0 HD11 LEU A 17 -1.810 36.259 12.034 1.00 0.88 H new ATOM 0 HD12 LEU A 17 -3.190 37.205 11.427 1.00 0.88 H new ATOM 0 HD13 LEU A 17 -3.080 35.464 11.074 1.00 0.88 H new ATOM 0 HD21 LEU A 17 -0.005 35.555 10.585 1.00 0.79 H new ATOM 0 HD22 LEU A 17 -1.053 34.686 9.440 1.00 0.79 H new ATOM 0 HD23 LEU A 17 0.029 35.972 8.856 1.00 0.79 H new ATOM 277 N LYS A 18 -2.830 34.016 7.211 1.00 0.51 N ATOM 278 CA LYS A 18 -2.258 32.653 6.981 1.00 0.42 C ATOM 279 C LYS A 18 -1.290 32.616 5.783 1.00 0.42 C ATOM 280 O LYS A 18 -1.264 33.511 4.961 1.00 0.55 O ATOM 281 CB LYS A 18 -3.451 31.677 6.767 1.00 0.42 C ATOM 282 CG LYS A 18 -4.430 32.210 5.692 1.00 0.52 C ATOM 283 CD LYS A 18 -5.667 31.281 5.639 1.00 0.61 C ATOM 284 CE LYS A 18 -6.675 31.795 4.594 1.00 0.80 C ATOM 285 NZ LYS A 18 -7.219 33.133 4.979 1.00 1.03 N ATOM 0 H LYS A 18 -2.878 34.595 6.373 1.00 0.51 H new ATOM 0 HA LYS A 18 -1.666 32.357 7.847 1.00 0.42 H new ATOM 0 HB2 LYS A 18 -3.074 30.700 6.466 1.00 0.42 H new ATOM 0 HB3 LYS A 18 -3.982 31.537 7.708 1.00 0.42 H new ATOM 0 HG2 LYS A 18 -4.734 33.229 5.930 1.00 0.52 H new ATOM 0 HG3 LYS A 18 -3.940 32.242 4.719 1.00 0.52 H new ATOM 0 HD2 LYS A 18 -5.358 30.266 5.388 1.00 0.61 H new ATOM 0 HD3 LYS A 18 -6.140 31.237 6.620 1.00 0.61 H new ATOM 0 HE2 LYS A 18 -6.190 31.863 3.620 1.00 0.80 H new ATOM 0 HE3 LYS A 18 -7.493 31.082 4.493 1.00 0.80 H new ATOM 0 HZ1 LYS A 18 -8.055 33.348 4.399 1.00 1.03 H new ATOM 0 HZ2 LYS A 18 -7.488 33.122 5.984 1.00 1.03 H new ATOM 0 HZ3 LYS A 18 -6.493 33.861 4.823 1.00 1.03 H new ATOM 299 N GLY A 19 -0.525 31.553 5.756 1.00 0.36 N ATOM 300 CA GLY A 19 0.489 31.302 4.679 1.00 0.43 C ATOM 301 C GLY A 19 0.258 29.895 4.110 1.00 0.36 C ATOM 302 O GLY A 19 -0.352 29.079 4.771 1.00 0.33 O ATOM 0 H GLY A 19 -0.562 30.819 6.464 1.00 0.36 H new ATOM 0 HA2 GLY A 19 0.397 32.049 3.891 1.00 0.43 H new ATOM 0 HA3 GLY A 19 1.498 31.387 5.082 1.00 0.43 H new ATOM 306 N GLU A 20 0.754 29.650 2.922 1.00 0.43 N ATOM 307 CA GLU A 20 0.589 28.310 2.261 1.00 0.43 C ATOM 308 C GLU A 20 1.948 27.706 1.872 1.00 0.44 C ATOM 309 O GLU A 20 2.725 28.323 1.168 1.00 0.58 O ATOM 310 CB GLU A 20 -0.315 28.508 1.005 1.00 0.50 C ATOM 311 CG GLU A 20 -0.314 27.304 -0.001 1.00 0.64 C ATOM 312 CD GLU A 20 -0.917 26.004 0.573 1.00 0.64 C ATOM 313 OE1 GLU A 20 -0.379 25.521 1.552 1.00 0.61 O ATOM 314 OE2 GLU A 20 -1.891 25.545 -0.001 1.00 0.82 O ATOM 0 H GLU A 20 1.276 30.331 2.370 1.00 0.43 H new ATOM 0 HA GLU A 20 0.124 27.609 2.954 1.00 0.43 H new ATOM 0 HB2 GLU A 20 -1.338 28.687 1.335 1.00 0.50 H new ATOM 0 HB3 GLU A 20 0.011 29.405 0.478 1.00 0.50 H new ATOM 0 HG2 GLU A 20 -0.873 27.589 -0.892 1.00 0.64 H new ATOM 0 HG3 GLU A 20 0.711 27.108 -0.316 1.00 0.64 H new ATOM 321 N THR A 21 2.177 26.512 2.353 1.00 0.37 N ATOM 322 CA THR A 21 3.441 25.764 2.077 1.00 0.44 C ATOM 323 C THR A 21 3.009 24.373 1.600 1.00 0.37 C ATOM 324 O THR A 21 1.929 23.930 1.929 1.00 0.43 O ATOM 325 CB THR A 21 4.273 25.652 3.374 1.00 0.54 C ATOM 326 OG1 THR A 21 3.397 25.038 4.312 1.00 0.62 O ATOM 327 CG2 THR A 21 4.608 27.033 3.973 1.00 0.75 C ATOM 0 H THR A 21 1.518 26.008 2.946 1.00 0.37 H new ATOM 0 HA THR A 21 4.057 26.266 1.331 1.00 0.44 H new ATOM 0 HB THR A 21 5.202 25.120 3.168 1.00 0.54 H new ATOM 0 HG1 THR A 21 3.797 25.075 5.206 1.00 0.62 H new ATOM 0 HG21 THR A 21 5.194 26.903 4.883 1.00 0.75 H new ATOM 0 HG22 THR A 21 5.183 27.613 3.251 1.00 0.75 H new ATOM 0 HG23 THR A 21 3.684 27.561 4.209 1.00 0.75 H new ATOM 335 N THR A 22 3.836 23.702 0.844 1.00 0.41 N ATOM 336 CA THR A 22 3.450 22.335 0.360 1.00 0.38 C ATOM 337 C THR A 22 4.611 21.347 0.555 1.00 0.39 C ATOM 338 O THR A 22 5.734 21.754 0.790 1.00 0.44 O ATOM 339 CB THR A 22 3.079 22.417 -1.136 1.00 0.49 C ATOM 340 OG1 THR A 22 4.252 22.896 -1.785 1.00 0.61 O ATOM 341 CG2 THR A 22 2.034 23.522 -1.405 1.00 0.55 C ATOM 0 H THR A 22 4.752 24.032 0.541 1.00 0.41 H new ATOM 0 HA THR A 22 2.595 21.979 0.935 1.00 0.38 H new ATOM 0 HB THR A 22 2.703 21.448 -1.465 1.00 0.49 H new ATOM 0 HG1 THR A 22 4.086 22.971 -2.748 1.00 0.61 H new ATOM 0 HG21 THR A 22 1.798 23.549 -2.469 1.00 0.55 H new ATOM 0 HG22 THR A 22 1.127 23.311 -0.838 1.00 0.55 H new ATOM 0 HG23 THR A 22 2.438 24.487 -1.098 1.00 0.55 H new ATOM 349 N THR A 23 4.304 20.079 0.449 1.00 0.39 N ATOM 350 CA THR A 23 5.354 19.018 0.615 1.00 0.41 C ATOM 351 C THR A 23 4.950 17.771 -0.176 1.00 0.35 C ATOM 352 O THR A 23 3.862 17.698 -0.711 1.00 0.44 O ATOM 353 CB THR A 23 5.511 18.667 2.139 1.00 0.57 C ATOM 354 OG1 THR A 23 6.760 17.985 2.206 1.00 0.72 O ATOM 355 CG2 THR A 23 4.497 17.597 2.633 1.00 0.65 C ATOM 0 H THR A 23 3.367 19.727 0.254 1.00 0.39 H new ATOM 0 HA THR A 23 6.308 19.384 0.236 1.00 0.41 H new ATOM 0 HB THR A 23 5.391 19.579 2.724 1.00 0.57 H new ATOM 0 HG1 THR A 23 6.942 17.727 3.134 1.00 0.72 H new ATOM 0 HG21 THR A 23 4.661 17.402 3.693 1.00 0.65 H new ATOM 0 HG22 THR A 23 3.481 17.963 2.484 1.00 0.65 H new ATOM 0 HG23 THR A 23 4.637 16.675 2.069 1.00 0.65 H new ATOM 363 N GLU A 24 5.850 16.824 -0.204 1.00 0.35 N ATOM 364 CA GLU A 24 5.605 15.541 -0.929 1.00 0.44 C ATOM 365 C GLU A 24 5.490 14.486 0.174 1.00 0.41 C ATOM 366 O GLU A 24 6.309 14.423 1.070 1.00 0.62 O ATOM 367 CB GLU A 24 6.790 15.250 -1.866 1.00 0.64 C ATOM 368 CG GLU A 24 6.829 16.344 -2.971 1.00 0.88 C ATOM 369 CD GLU A 24 7.954 16.115 -4.010 1.00 1.31 C ATOM 370 OE1 GLU A 24 8.691 15.149 -3.884 1.00 1.40 O ATOM 371 OE2 GLU A 24 8.009 16.951 -4.897 1.00 1.65 O ATOM 0 H GLU A 24 6.760 16.886 0.252 1.00 0.35 H new ATOM 0 HA GLU A 24 4.710 15.561 -1.551 1.00 0.44 H new ATOM 0 HB2 GLU A 24 7.724 15.246 -1.304 1.00 0.64 H new ATOM 0 HB3 GLU A 24 6.684 14.262 -2.315 1.00 0.64 H new ATOM 0 HG2 GLU A 24 5.868 16.369 -3.484 1.00 0.88 H new ATOM 0 HG3 GLU A 24 6.966 17.319 -2.504 1.00 0.88 H new ATOM 378 N ALA A 25 4.458 13.694 0.060 1.00 0.33 N ATOM 379 CA ALA A 25 4.185 12.611 1.053 1.00 0.31 C ATOM 380 C ALA A 25 3.650 11.346 0.378 1.00 0.38 C ATOM 381 O ALA A 25 3.422 11.308 -0.816 1.00 0.54 O ATOM 382 CB ALA A 25 3.160 13.143 2.071 1.00 0.47 C ATOM 0 H ALA A 25 3.777 13.753 -0.697 1.00 0.33 H new ATOM 0 HA ALA A 25 5.116 12.339 1.550 1.00 0.31 H new ATOM 0 HB1 ALA A 25 2.944 12.369 2.808 1.00 0.47 H new ATOM 0 HB2 ALA A 25 3.568 14.019 2.574 1.00 0.47 H new ATOM 0 HB3 ALA A 25 2.241 13.417 1.553 1.00 0.47 H new ATOM 388 N VAL A 26 3.463 10.352 1.204 1.00 0.38 N ATOM 389 CA VAL A 26 2.942 9.028 0.756 1.00 0.63 C ATOM 390 C VAL A 26 1.529 8.977 1.342 1.00 0.64 C ATOM 391 O VAL A 26 0.556 8.808 0.634 1.00 0.83 O ATOM 392 CB VAL A 26 3.851 7.920 1.342 1.00 0.78 C ATOM 393 CG1 VAL A 26 3.292 6.517 1.025 1.00 1.01 C ATOM 394 CG2 VAL A 26 5.273 8.055 0.755 1.00 1.00 C ATOM 0 H VAL A 26 3.657 10.406 2.204 1.00 0.38 H new ATOM 0 HA VAL A 26 2.929 8.887 -0.325 1.00 0.63 H new ATOM 0 HB VAL A 26 3.883 8.039 2.425 1.00 0.78 H new ATOM 0 HG11 VAL A 26 3.951 5.759 1.449 1.00 1.01 H new ATOM 0 HG12 VAL A 26 2.297 6.416 1.457 1.00 1.01 H new ATOM 0 HG13 VAL A 26 3.233 6.384 -0.055 1.00 1.01 H new ATOM 0 HG21 VAL A 26 5.913 7.275 1.168 1.00 1.00 H new ATOM 0 HG22 VAL A 26 5.230 7.953 -0.329 1.00 1.00 H new ATOM 0 HG23 VAL A 26 5.681 9.032 1.012 1.00 1.00 H new ATOM 404 N ASP A 27 1.496 9.131 2.640 1.00 0.53 N ATOM 405 CA ASP A 27 0.220 9.118 3.415 1.00 0.59 C ATOM 406 C ASP A 27 0.103 10.378 4.293 1.00 0.57 C ATOM 407 O ASP A 27 1.035 11.151 4.425 1.00 0.75 O ATOM 408 CB ASP A 27 0.206 7.834 4.271 1.00 0.62 C ATOM 409 CG ASP A 27 1.524 7.704 5.060 1.00 0.60 C ATOM 410 OD1 ASP A 27 1.762 8.575 5.876 1.00 0.64 O ATOM 411 OD2 ASP A 27 2.228 6.743 4.797 1.00 0.84 O ATOM 0 H ASP A 27 2.329 9.270 3.213 1.00 0.53 H new ATOM 0 HA ASP A 27 -0.637 9.124 2.741 1.00 0.59 H new ATOM 0 HB2 ASP A 27 -0.638 7.857 4.960 1.00 0.62 H new ATOM 0 HB3 ASP A 27 0.070 6.963 3.630 1.00 0.62 H new ATOM 416 N ALA A 28 -1.061 10.531 4.874 1.00 0.59 N ATOM 417 CA ALA A 28 -1.362 11.694 5.764 1.00 0.64 C ATOM 418 C ALA A 28 -0.249 11.947 6.795 1.00 0.59 C ATOM 419 O ALA A 28 0.278 13.037 6.894 1.00 0.83 O ATOM 420 CB ALA A 28 -2.700 11.415 6.476 1.00 0.79 C ATOM 0 H ALA A 28 -1.837 9.878 4.764 1.00 0.59 H new ATOM 0 HA ALA A 28 -1.426 12.595 5.155 1.00 0.64 H new ATOM 0 HB1 ALA A 28 -2.944 12.250 7.133 1.00 0.79 H new ATOM 0 HB2 ALA A 28 -3.489 11.295 5.734 1.00 0.79 H new ATOM 0 HB3 ALA A 28 -2.615 10.502 7.066 1.00 0.79 H new ATOM 426 N ALA A 29 0.081 10.916 7.536 1.00 0.50 N ATOM 427 CA ALA A 29 1.150 11.031 8.581 1.00 0.47 C ATOM 428 C ALA A 29 2.449 11.631 8.034 1.00 0.41 C ATOM 429 O ALA A 29 2.920 12.625 8.543 1.00 0.53 O ATOM 430 CB ALA A 29 1.435 9.634 9.169 1.00 0.53 C ATOM 0 H ALA A 29 -0.347 9.993 7.462 1.00 0.50 H new ATOM 0 HA ALA A 29 0.783 11.708 9.352 1.00 0.47 H new ATOM 0 HB1 ALA A 29 2.212 9.711 9.930 1.00 0.53 H new ATOM 0 HB2 ALA A 29 0.525 9.236 9.618 1.00 0.53 H new ATOM 0 HB3 ALA A 29 1.770 8.966 8.375 1.00 0.53 H new ATOM 436 N THR A 30 2.997 11.010 7.020 1.00 0.39 N ATOM 437 CA THR A 30 4.272 11.501 6.393 1.00 0.36 C ATOM 438 C THR A 30 4.223 13.018 6.219 1.00 0.34 C ATOM 439 O THR A 30 5.098 13.738 6.662 1.00 0.42 O ATOM 440 CB THR A 30 4.462 10.812 5.014 1.00 0.43 C ATOM 441 OG1 THR A 30 4.453 9.419 5.286 1.00 0.46 O ATOM 442 CG2 THR A 30 5.876 11.064 4.452 1.00 0.61 C ATOM 0 H THR A 30 2.611 10.169 6.590 1.00 0.39 H new ATOM 0 HA THR A 30 5.113 11.254 7.041 1.00 0.36 H new ATOM 0 HB THR A 30 3.701 11.174 4.323 1.00 0.43 H new ATOM 0 HG1 THR A 30 3.532 9.122 5.441 1.00 0.46 H new ATOM 0 HG21 THR A 30 5.977 10.569 3.486 1.00 0.61 H new ATOM 0 HG22 THR A 30 6.033 12.136 4.329 1.00 0.61 H new ATOM 0 HG23 THR A 30 6.619 10.666 5.143 1.00 0.61 H new ATOM 450 N ALA A 31 3.176 13.450 5.563 1.00 0.34 N ATOM 451 CA ALA A 31 2.991 14.914 5.321 1.00 0.38 C ATOM 452 C ALA A 31 3.054 15.665 6.643 1.00 0.34 C ATOM 453 O ALA A 31 3.858 16.567 6.795 1.00 0.42 O ATOM 454 CB ALA A 31 1.620 15.169 4.670 1.00 0.43 C ATOM 0 H ALA A 31 2.441 12.853 5.184 1.00 0.34 H new ATOM 0 HA ALA A 31 3.783 15.263 4.658 1.00 0.38 H new ATOM 0 HB1 ALA A 31 1.493 16.238 4.497 1.00 0.43 H new ATOM 0 HB2 ALA A 31 1.564 14.638 3.720 1.00 0.43 H new ATOM 0 HB3 ALA A 31 0.831 14.812 5.332 1.00 0.43 H new ATOM 460 N GLU A 32 2.199 15.260 7.553 1.00 0.32 N ATOM 461 CA GLU A 32 2.163 15.917 8.886 1.00 0.33 C ATOM 462 C GLU A 32 3.566 16.029 9.478 1.00 0.30 C ATOM 463 O GLU A 32 3.907 17.087 9.944 1.00 0.34 O ATOM 464 CB GLU A 32 1.266 15.113 9.853 1.00 0.41 C ATOM 465 CG GLU A 32 1.123 15.936 11.164 1.00 0.55 C ATOM 466 CD GLU A 32 0.044 15.340 12.084 1.00 0.56 C ATOM 467 OE1 GLU A 32 0.234 14.206 12.490 1.00 0.78 O ATOM 468 OE2 GLU A 32 -0.912 16.063 12.327 1.00 0.71 O ATOM 0 H GLU A 32 1.528 14.503 7.424 1.00 0.32 H new ATOM 0 HA GLU A 32 1.755 16.919 8.754 1.00 0.33 H new ATOM 0 HB2 GLU A 32 0.288 14.933 9.406 1.00 0.41 H new ATOM 0 HB3 GLU A 32 1.706 14.138 10.060 1.00 0.41 H new ATOM 0 HG2 GLU A 32 2.079 15.958 11.688 1.00 0.55 H new ATOM 0 HG3 GLU A 32 0.868 16.968 10.922 1.00 0.55 H new ATOM 475 N LYS A 33 4.330 14.965 9.441 1.00 0.31 N ATOM 476 CA LYS A 33 5.723 14.971 10.000 1.00 0.33 C ATOM 477 C LYS A 33 6.611 16.104 9.467 1.00 0.33 C ATOM 478 O LYS A 33 7.182 16.849 10.241 1.00 0.41 O ATOM 479 CB LYS A 33 6.373 13.600 9.687 1.00 0.40 C ATOM 480 CG LYS A 33 7.767 13.487 10.366 1.00 0.44 C ATOM 481 CD LYS A 33 8.416 12.087 10.155 1.00 0.59 C ATOM 482 CE LYS A 33 8.771 11.820 8.672 1.00 0.63 C ATOM 483 NZ LYS A 33 7.544 11.555 7.866 1.00 0.67 N ATOM 0 H LYS A 33 4.043 14.073 9.039 1.00 0.31 H new ATOM 0 HA LYS A 33 5.642 15.147 11.073 1.00 0.33 H new ATOM 0 HB2 LYS A 33 5.726 12.796 10.038 1.00 0.40 H new ATOM 0 HB3 LYS A 33 6.477 13.478 8.609 1.00 0.40 H new ATOM 0 HG2 LYS A 33 8.428 14.255 9.964 1.00 0.44 H new ATOM 0 HG3 LYS A 33 7.665 13.681 11.434 1.00 0.44 H new ATOM 0 HD2 LYS A 33 9.319 12.013 10.761 1.00 0.59 H new ATOM 0 HD3 LYS A 33 7.731 11.315 10.507 1.00 0.59 H new ATOM 0 HE2 LYS A 33 9.301 12.679 8.261 1.00 0.63 H new ATOM 0 HE3 LYS A 33 9.446 10.967 8.604 1.00 0.63 H new ATOM 0 HZ1 LYS A 33 7.700 10.725 7.259 1.00 0.67 H new ATOM 0 HZ2 LYS A 33 6.743 11.372 8.503 1.00 0.67 H new ATOM 0 HZ3 LYS A 33 7.333 12.383 7.273 1.00 0.67 H new ATOM 497 N VAL A 34 6.707 16.219 8.167 1.00 0.34 N ATOM 498 CA VAL A 34 7.576 17.316 7.612 1.00 0.37 C ATOM 499 C VAL A 34 6.982 18.665 7.969 1.00 0.34 C ATOM 500 O VAL A 34 7.676 19.518 8.494 1.00 0.44 O ATOM 501 CB VAL A 34 7.675 17.141 6.068 1.00 0.45 C ATOM 502 CG1 VAL A 34 8.609 18.220 5.469 1.00 0.53 C ATOM 503 CG2 VAL A 34 8.261 15.748 5.740 1.00 0.52 C ATOM 0 H VAL A 34 6.241 15.626 7.480 1.00 0.34 H new ATOM 0 HA VAL A 34 8.577 17.262 8.040 1.00 0.37 H new ATOM 0 HB VAL A 34 6.677 17.240 5.642 1.00 0.45 H new ATOM 0 HG11 VAL A 34 8.671 18.088 4.389 1.00 0.53 H new ATOM 0 HG12 VAL A 34 8.211 19.210 5.692 1.00 0.53 H new ATOM 0 HG13 VAL A 34 9.604 18.123 5.904 1.00 0.53 H new ATOM 0 HG21 VAL A 34 8.329 15.627 4.659 1.00 0.52 H new ATOM 0 HG22 VAL A 34 9.255 15.659 6.179 1.00 0.52 H new ATOM 0 HG23 VAL A 34 7.612 14.974 6.151 1.00 0.52 H new ATOM 513 N PHE A 35 5.717 18.826 7.692 1.00 0.28 N ATOM 514 CA PHE A 35 5.089 20.128 8.026 1.00 0.26 C ATOM 515 C PHE A 35 5.171 20.364 9.548 1.00 0.27 C ATOM 516 O PHE A 35 5.221 21.494 9.972 1.00 0.33 O ATOM 517 CB PHE A 35 3.618 20.145 7.627 1.00 0.30 C ATOM 518 CG PHE A 35 3.348 20.143 6.110 1.00 0.31 C ATOM 519 CD1 PHE A 35 3.934 21.084 5.280 1.00 0.32 C ATOM 520 CD2 PHE A 35 2.480 19.215 5.562 1.00 0.36 C ATOM 521 CE1 PHE A 35 3.653 21.100 3.927 1.00 0.33 C ATOM 522 CE2 PHE A 35 2.199 19.229 4.211 1.00 0.37 C ATOM 523 CZ PHE A 35 2.784 20.172 3.390 1.00 0.34 C ATOM 0 H PHE A 35 5.108 18.131 7.261 1.00 0.28 H new ATOM 0 HA PHE A 35 5.622 20.907 7.480 1.00 0.26 H new ATOM 0 HB2 PHE A 35 3.129 19.276 8.068 1.00 0.30 H new ATOM 0 HB3 PHE A 35 3.151 21.029 8.062 1.00 0.30 H new ATOM 0 HD1 PHE A 35 4.617 21.812 5.694 1.00 0.32 H new ATOM 0 HD2 PHE A 35 2.018 18.473 6.197 1.00 0.36 H new ATOM 0 HE1 PHE A 35 4.114 21.840 3.289 1.00 0.33 H new ATOM 0 HE2 PHE A 35 1.519 18.500 3.795 1.00 0.37 H new ATOM 0 HZ PHE A 35 2.563 20.184 2.333 1.00 0.34 H new ATOM 533 N LYS A 36 5.191 19.302 10.322 1.00 0.27 N ATOM 534 CA LYS A 36 5.262 19.402 11.819 1.00 0.29 C ATOM 535 C LYS A 36 6.562 20.075 12.211 1.00 0.30 C ATOM 536 O LYS A 36 6.522 21.104 12.849 1.00 0.32 O ATOM 537 CB LYS A 36 5.204 17.982 12.457 1.00 0.35 C ATOM 538 CG LYS A 36 5.133 18.022 14.006 1.00 0.37 C ATOM 539 CD LYS A 36 3.767 18.545 14.525 1.00 0.41 C ATOM 540 CE LYS A 36 2.612 17.628 14.044 1.00 0.58 C ATOM 541 NZ LYS A 36 1.323 18.031 14.673 1.00 0.73 N ATOM 0 H LYS A 36 5.160 18.345 9.969 1.00 0.27 H new ATOM 0 HA LYS A 36 4.415 19.987 12.179 1.00 0.29 H new ATOM 0 HB2 LYS A 36 4.334 17.451 12.071 1.00 0.35 H new ATOM 0 HB3 LYS A 36 6.084 17.416 12.153 1.00 0.35 H new ATOM 0 HG2 LYS A 36 5.309 17.021 14.401 1.00 0.37 H new ATOM 0 HG3 LYS A 36 5.931 18.660 14.387 1.00 0.37 H new ATOM 0 HD2 LYS A 36 3.777 18.585 15.614 1.00 0.41 H new ATOM 0 HD3 LYS A 36 3.603 19.562 14.170 1.00 0.41 H new ATOM 0 HE2 LYS A 36 2.526 17.683 12.959 1.00 0.58 H new ATOM 0 HE3 LYS A 36 2.836 16.591 14.294 1.00 0.58 H new ATOM 0 HZ1 LYS A 36 0.583 17.345 14.419 1.00 0.73 H new ATOM 0 HZ2 LYS A 36 1.433 18.054 15.707 1.00 0.73 H new ATOM 0 HZ3 LYS A 36 1.051 18.975 14.333 1.00 0.73 H new ATOM 555 N GLN A 37 7.671 19.487 11.833 1.00 0.32 N ATOM 556 CA GLN A 37 9.001 20.091 12.176 1.00 0.35 C ATOM 557 C GLN A 37 8.948 21.595 11.890 1.00 0.32 C ATOM 558 O GLN A 37 9.308 22.398 12.727 1.00 0.35 O ATOM 559 CB GLN A 37 10.069 19.357 11.323 1.00 0.44 C ATOM 560 CG GLN A 37 11.504 19.861 11.634 1.00 0.46 C ATOM 561 CD GLN A 37 11.833 21.218 10.977 1.00 0.62 C ATOM 562 OE1 GLN A 37 12.763 21.891 11.371 1.00 0.87 O ATOM 563 NE2 GLN A 37 11.119 21.664 9.978 1.00 0.79 N ATOM 0 H GLN A 37 7.715 18.617 11.303 1.00 0.32 H new ATOM 0 HA GLN A 37 9.255 19.975 13.230 1.00 0.35 H new ATOM 0 HB2 GLN A 37 10.011 18.285 11.513 1.00 0.44 H new ATOM 0 HB3 GLN A 37 9.853 19.505 10.265 1.00 0.44 H new ATOM 0 HG2 GLN A 37 11.624 19.950 12.714 1.00 0.46 H new ATOM 0 HG3 GLN A 37 12.224 19.117 11.294 1.00 0.46 H new ATOM 0 HE21 GLN A 37 10.332 21.117 9.629 1.00 0.79 H new ATOM 0 HE22 GLN A 37 11.348 22.560 9.547 1.00 0.79 H new ATOM 572 N TYR A 38 8.485 21.931 10.710 1.00 0.30 N ATOM 573 CA TYR A 38 8.404 23.387 10.365 1.00 0.32 C ATOM 574 C TYR A 38 7.447 24.125 11.329 1.00 0.31 C ATOM 575 O TYR A 38 7.848 25.062 11.984 1.00 0.37 O ATOM 576 CB TYR A 38 7.911 23.547 8.902 1.00 0.35 C ATOM 577 CG TYR A 38 7.781 25.058 8.631 1.00 0.37 C ATOM 578 CD1 TYR A 38 8.887 25.799 8.257 1.00 0.71 C ATOM 579 CD2 TYR A 38 6.563 25.698 8.789 1.00 0.66 C ATOM 580 CE1 TYR A 38 8.777 27.160 8.043 1.00 0.78 C ATOM 581 CE2 TYR A 38 6.456 27.057 8.576 1.00 0.66 C ATOM 582 CZ TYR A 38 7.559 27.795 8.204 1.00 0.51 C ATOM 583 OH TYR A 38 7.437 29.155 8.004 1.00 0.64 O ATOM 0 H TYR A 38 8.168 21.283 9.989 1.00 0.30 H new ATOM 0 HA TYR A 38 9.396 23.827 10.465 1.00 0.32 H new ATOM 0 HB2 TYR A 38 8.615 23.090 8.206 1.00 0.35 H new ATOM 0 HB3 TYR A 38 6.953 23.047 8.761 1.00 0.35 H new ATOM 0 HD1 TYR A 38 9.842 25.311 8.131 1.00 0.71 H new ATOM 0 HD2 TYR A 38 5.692 25.130 9.081 1.00 0.66 H new ATOM 0 HE1 TYR A 38 9.646 27.730 7.749 1.00 0.78 H new ATOM 0 HE2 TYR A 38 5.501 27.546 8.702 1.00 0.66 H new ATOM 0 HH TYR A 38 6.509 29.427 8.161 1.00 0.64 H new ATOM 593 N ALA A 39 6.215 23.693 11.395 1.00 0.31 N ATOM 594 CA ALA A 39 5.189 24.317 12.289 1.00 0.33 C ATOM 595 C ALA A 39 5.721 24.546 13.698 1.00 0.34 C ATOM 596 O ALA A 39 5.441 25.559 14.301 1.00 0.39 O ATOM 597 CB ALA A 39 3.959 23.405 12.342 1.00 0.33 C ATOM 0 H ALA A 39 5.865 22.907 10.848 1.00 0.31 H new ATOM 0 HA ALA A 39 4.927 25.292 11.879 1.00 0.33 H new ATOM 0 HB1 ALA A 39 3.204 23.849 12.991 1.00 0.33 H new ATOM 0 HB2 ALA A 39 3.551 23.286 11.338 1.00 0.33 H new ATOM 0 HB3 ALA A 39 4.246 22.430 12.735 1.00 0.33 H new ATOM 603 N ASN A 40 6.470 23.589 14.178 1.00 0.37 N ATOM 604 CA ASN A 40 7.055 23.696 15.542 1.00 0.43 C ATOM 605 C ASN A 40 8.072 24.847 15.499 1.00 0.45 C ATOM 606 O ASN A 40 7.957 25.773 16.278 1.00 0.52 O ATOM 607 CB ASN A 40 7.714 22.324 15.900 1.00 0.53 C ATOM 608 CG ASN A 40 6.620 21.306 16.274 1.00 0.70 C ATOM 609 OD1 ASN A 40 5.528 21.639 16.683 1.00 1.31 O ATOM 610 ND2 ASN A 40 6.878 20.034 16.158 1.00 1.12 N ATOM 0 H ASN A 40 6.702 22.731 13.677 1.00 0.37 H new ATOM 0 HA ASN A 40 6.313 23.911 16.311 1.00 0.43 H new ATOM 0 HB2 ASN A 40 8.293 21.956 15.053 1.00 0.53 H new ATOM 0 HB3 ASN A 40 8.408 22.449 16.731 1.00 0.53 H new ATOM 0 HD21 ASN A 40 6.169 19.345 16.409 1.00 1.12 H new ATOM 0 HD22 ASN A 40 7.789 19.727 15.816 1.00 1.12 H new ATOM 617 N ASP A 41 9.028 24.755 14.603 1.00 0.45 N ATOM 618 CA ASP A 41 10.078 25.821 14.452 1.00 0.51 C ATOM 619 C ASP A 41 9.417 27.214 14.500 1.00 0.51 C ATOM 620 O ASP A 41 9.853 28.108 15.200 1.00 0.61 O ATOM 621 CB ASP A 41 10.788 25.613 13.111 1.00 0.56 C ATOM 622 CG ASP A 41 12.003 26.554 12.955 1.00 0.82 C ATOM 623 OD1 ASP A 41 11.769 27.745 12.818 1.00 0.94 O ATOM 624 OD2 ASP A 41 13.101 26.024 12.981 1.00 1.01 O ATOM 0 H ASP A 41 9.128 23.972 13.957 1.00 0.45 H new ATOM 0 HA ASP A 41 10.802 25.757 15.264 1.00 0.51 H new ATOM 0 HB2 ASP A 41 11.118 24.577 13.031 1.00 0.56 H new ATOM 0 HB3 ASP A 41 10.085 25.788 12.296 1.00 0.56 H new ATOM 629 N ASN A 42 8.368 27.314 13.723 1.00 0.46 N ATOM 630 CA ASN A 42 7.560 28.565 13.602 1.00 0.48 C ATOM 631 C ASN A 42 6.923 28.956 14.957 1.00 0.47 C ATOM 632 O ASN A 42 7.199 30.024 15.469 1.00 0.54 O ATOM 633 CB ASN A 42 6.500 28.294 12.514 1.00 0.48 C ATOM 634 CG ASN A 42 5.645 29.533 12.222 1.00 0.60 C ATOM 635 OD1 ASN A 42 4.940 30.035 13.074 1.00 0.66 O ATOM 636 ND2 ASN A 42 5.676 30.064 11.028 1.00 0.70 N ATOM 0 H ASN A 42 8.026 26.547 13.144 1.00 0.46 H new ATOM 0 HA ASN A 42 8.183 29.414 13.321 1.00 0.48 H new ATOM 0 HB2 ASN A 42 6.995 27.971 11.598 1.00 0.48 H new ATOM 0 HB3 ASN A 42 5.855 27.475 12.833 1.00 0.48 H new ATOM 0 HD21 ASN A 42 5.113 30.889 10.822 1.00 0.70 H new ATOM 0 HD22 ASN A 42 6.263 29.653 10.302 1.00 0.70 H new ATOM 643 N GLY A 43 6.099 28.085 15.489 1.00 0.43 N ATOM 644 CA GLY A 43 5.407 28.324 16.799 1.00 0.47 C ATOM 645 C GLY A 43 3.871 28.289 16.676 1.00 0.43 C ATOM 646 O GLY A 43 3.186 29.065 17.312 1.00 0.51 O ATOM 0 H GLY A 43 5.870 27.190 15.056 1.00 0.43 H new ATOM 0 HA2 GLY A 43 5.727 27.569 17.517 1.00 0.47 H new ATOM 0 HA3 GLY A 43 5.714 29.292 17.196 1.00 0.47 H new ATOM 650 N VAL A 44 3.385 27.386 15.861 1.00 0.40 N ATOM 651 CA VAL A 44 1.905 27.224 15.634 1.00 0.38 C ATOM 652 C VAL A 44 1.475 25.756 15.833 1.00 0.41 C ATOM 653 O VAL A 44 1.574 24.944 14.935 1.00 0.77 O ATOM 654 CB VAL A 44 1.562 27.725 14.184 1.00 0.35 C ATOM 655 CG1 VAL A 44 1.537 29.269 14.157 1.00 0.47 C ATOM 656 CG2 VAL A 44 2.569 27.194 13.133 1.00 0.40 C ATOM 0 H VAL A 44 3.963 26.736 15.328 1.00 0.40 H new ATOM 0 HA VAL A 44 1.354 27.819 16.362 1.00 0.38 H new ATOM 0 HB VAL A 44 0.579 27.334 13.922 1.00 0.35 H new ATOM 0 HG11 VAL A 44 1.299 29.611 13.150 1.00 0.47 H new ATOM 0 HG12 VAL A 44 0.781 29.633 14.852 1.00 0.47 H new ATOM 0 HG13 VAL A 44 2.514 29.654 14.450 1.00 0.47 H new ATOM 0 HG21 VAL A 44 2.294 27.565 12.146 1.00 0.40 H new ATOM 0 HG22 VAL A 44 3.572 27.539 13.384 1.00 0.40 H new ATOM 0 HG23 VAL A 44 2.550 26.104 13.129 1.00 0.40 H new ATOM 666 N ASP A 45 1.019 25.452 17.023 1.00 0.54 N ATOM 667 CA ASP A 45 0.567 24.061 17.365 1.00 0.62 C ATOM 668 C ASP A 45 -0.691 23.954 18.268 1.00 0.66 C ATOM 669 O ASP A 45 -0.598 23.562 19.416 1.00 0.83 O ATOM 670 CB ASP A 45 1.805 23.365 18.001 1.00 0.82 C ATOM 671 CG ASP A 45 2.530 24.341 18.957 1.00 0.97 C ATOM 672 OD1 ASP A 45 1.918 24.726 19.939 1.00 1.14 O ATOM 673 OD2 ASP A 45 3.667 24.652 18.638 1.00 1.06 O ATOM 0 H ASP A 45 0.938 26.121 17.789 1.00 0.54 H new ATOM 0 HA ASP A 45 0.225 23.571 16.453 1.00 0.62 H new ATOM 0 HB2 ASP A 45 1.491 22.475 18.547 1.00 0.82 H new ATOM 0 HB3 ASP A 45 2.488 23.035 17.219 1.00 0.82 H new ATOM 678 N GLY A 46 -1.834 24.307 17.728 1.00 0.57 N ATOM 679 CA GLY A 46 -3.129 24.248 18.494 1.00 0.66 C ATOM 680 C GLY A 46 -4.131 23.283 17.826 1.00 0.57 C ATOM 681 O GLY A 46 -4.618 22.359 18.445 1.00 0.65 O ATOM 0 H GLY A 46 -1.929 24.641 16.769 1.00 0.57 H new ATOM 0 HA2 GLY A 46 -2.935 23.924 19.516 1.00 0.66 H new ATOM 0 HA3 GLY A 46 -3.565 25.245 18.553 1.00 0.66 H new ATOM 685 N GLU A 47 -4.397 23.549 16.572 1.00 0.46 N ATOM 686 CA GLU A 47 -5.340 22.740 15.734 1.00 0.39 C ATOM 687 C GLU A 47 -4.453 22.387 14.544 1.00 0.31 C ATOM 688 O GLU A 47 -4.516 22.973 13.483 1.00 0.40 O ATOM 689 CB GLU A 47 -6.547 23.644 15.370 1.00 0.47 C ATOM 690 CG GLU A 47 -7.503 23.003 14.329 1.00 0.48 C ATOM 691 CD GLU A 47 -8.022 21.631 14.801 1.00 0.50 C ATOM 692 OE1 GLU A 47 -7.297 20.670 14.590 1.00 0.53 O ATOM 693 OE2 GLU A 47 -9.114 21.625 15.347 1.00 0.78 O ATOM 0 H GLU A 47 -3.978 24.332 16.071 1.00 0.46 H new ATOM 0 HA GLU A 47 -5.772 21.849 16.189 1.00 0.39 H new ATOM 0 HB2 GLU A 47 -7.108 23.871 16.276 1.00 0.47 H new ATOM 0 HB3 GLU A 47 -6.177 24.591 14.978 1.00 0.47 H new ATOM 0 HG2 GLU A 47 -8.347 23.670 14.151 1.00 0.48 H new ATOM 0 HG3 GLU A 47 -6.982 22.888 13.379 1.00 0.48 H new ATOM 700 N TRP A 48 -3.642 21.402 14.811 1.00 0.27 N ATOM 701 CA TRP A 48 -2.653 20.870 13.830 1.00 0.26 C ATOM 702 C TRP A 48 -3.079 19.499 13.296 1.00 0.32 C ATOM 703 O TRP A 48 -2.595 18.462 13.711 1.00 0.46 O ATOM 704 CB TRP A 48 -1.393 20.826 14.585 1.00 0.37 C ATOM 705 CG TRP A 48 -0.107 20.885 13.762 1.00 0.32 C ATOM 706 CD1 TRP A 48 1.062 21.095 14.397 1.00 0.39 C ATOM 707 CD2 TRP A 48 0.115 20.764 12.431 1.00 0.28 C ATOM 708 NE1 TRP A 48 1.944 21.091 13.426 1.00 0.39 N ATOM 709 CE2 TRP A 48 1.471 20.899 12.208 1.00 0.32 C ATOM 710 CE3 TRP A 48 -0.708 20.553 11.341 1.00 0.29 C ATOM 711 CZ2 TRP A 48 1.989 20.822 10.939 1.00 0.34 C ATOM 712 CZ3 TRP A 48 -0.187 20.477 10.078 1.00 0.33 C ATOM 713 CH2 TRP A 48 1.152 20.609 9.875 1.00 0.35 C ATOM 0 H TRP A 48 -3.624 20.923 15.711 1.00 0.27 H new ATOM 0 HA TRP A 48 -2.562 21.487 12.936 1.00 0.26 H new ATOM 0 HB2 TRP A 48 -1.387 21.658 15.289 1.00 0.37 H new ATOM 0 HB3 TRP A 48 -1.380 19.910 15.175 1.00 0.37 H new ATOM 0 HD1 TRP A 48 1.233 21.234 15.454 1.00 0.39 H new ATOM 0 HE1 TRP A 48 2.939 21.228 13.602 1.00 0.39 H new ATOM 0 HE3 TRP A 48 -1.773 20.447 11.487 1.00 0.29 H new ATOM 0 HZ2 TRP A 48 3.052 20.929 10.780 1.00 0.34 H new ATOM 0 HZ3 TRP A 48 -0.843 20.311 9.236 1.00 0.33 H new ATOM 0 HH2 TRP A 48 1.555 20.546 8.875 1.00 0.35 H new ATOM 724 N THR A 49 -3.995 19.568 12.373 1.00 0.28 N ATOM 725 CA THR A 49 -4.534 18.323 11.744 1.00 0.37 C ATOM 726 C THR A 49 -4.801 18.580 10.273 1.00 0.40 C ATOM 727 O THR A 49 -4.444 19.615 9.762 1.00 0.38 O ATOM 728 CB THR A 49 -5.837 17.896 12.440 1.00 0.41 C ATOM 729 OG1 THR A 49 -5.692 18.242 13.814 1.00 0.36 O ATOM 730 CG2 THR A 49 -5.824 16.366 12.508 1.00 0.53 C ATOM 0 H THR A 49 -4.398 20.437 12.022 1.00 0.28 H new ATOM 0 HA THR A 49 -3.802 17.523 11.851 1.00 0.37 H new ATOM 0 HB THR A 49 -6.702 18.328 11.937 1.00 0.41 H new ATOM 0 HG1 THR A 49 -6.244 19.026 14.014 1.00 0.36 H new ATOM 0 HG21 THR A 49 -6.733 16.016 12.996 1.00 0.53 H new ATOM 0 HG22 THR A 49 -5.774 15.957 11.499 1.00 0.53 H new ATOM 0 HG23 THR A 49 -4.956 16.034 13.077 1.00 0.53 H new ATOM 738 N TYR A 50 -5.431 17.643 9.623 1.00 0.48 N ATOM 739 CA TYR A 50 -5.735 17.790 8.172 1.00 0.54 C ATOM 740 C TYR A 50 -7.206 18.009 7.788 1.00 0.55 C ATOM 741 O TYR A 50 -8.119 17.827 8.569 1.00 0.68 O ATOM 742 CB TYR A 50 -5.116 16.526 7.520 1.00 0.59 C ATOM 743 CG TYR A 50 -6.124 15.520 6.946 1.00 0.60 C ATOM 744 CD1 TYR A 50 -6.976 14.823 7.783 1.00 1.10 C ATOM 745 CD2 TYR A 50 -6.174 15.291 5.587 1.00 0.47 C ATOM 746 CE1 TYR A 50 -7.865 13.904 7.264 1.00 1.17 C ATOM 747 CE2 TYR A 50 -7.062 14.373 5.065 1.00 0.59 C ATOM 748 CZ TYR A 50 -7.913 13.674 5.903 1.00 0.81 C ATOM 749 OH TYR A 50 -8.797 12.742 5.394 1.00 0.96 O ATOM 0 H TYR A 50 -5.753 16.770 10.041 1.00 0.48 H new ATOM 0 HA TYR A 50 -5.306 18.722 7.805 1.00 0.54 H new ATOM 0 HB2 TYR A 50 -4.447 16.842 6.719 1.00 0.59 H new ATOM 0 HB3 TYR A 50 -4.504 16.017 8.264 1.00 0.59 H new ATOM 0 HD1 TYR A 50 -6.945 14.999 8.848 1.00 1.10 H new ATOM 0 HD2 TYR A 50 -5.514 15.834 4.927 1.00 0.47 H new ATOM 0 HE1 TYR A 50 -8.526 13.362 7.925 1.00 1.17 H new ATOM 0 HE2 TYR A 50 -7.093 14.199 3.999 1.00 0.59 H new ATOM 0 HH TYR A 50 -8.762 12.759 4.415 1.00 0.96 H new ATOM 759 N ASP A 51 -7.330 18.402 6.547 1.00 0.49 N ATOM 760 CA ASP A 51 -8.621 18.705 5.869 1.00 0.49 C ATOM 761 C ASP A 51 -8.797 17.750 4.690 1.00 0.46 C ATOM 762 O ASP A 51 -7.869 17.481 3.954 1.00 0.55 O ATOM 763 CB ASP A 51 -8.545 20.186 5.438 1.00 0.52 C ATOM 764 CG ASP A 51 -9.653 20.551 4.447 1.00 0.71 C ATOM 765 OD1 ASP A 51 -9.487 20.134 3.317 1.00 0.86 O ATOM 766 OD2 ASP A 51 -10.591 21.211 4.862 1.00 0.87 O ATOM 0 H ASP A 51 -6.524 18.533 5.936 1.00 0.49 H new ATOM 0 HA ASP A 51 -9.488 18.564 6.514 1.00 0.49 H new ATOM 0 HB2 ASP A 51 -8.621 20.824 6.318 1.00 0.52 H new ATOM 0 HB3 ASP A 51 -7.573 20.382 4.985 1.00 0.52 H new ATOM 771 N ASP A 52 -10.014 17.288 4.575 1.00 0.52 N ATOM 772 CA ASP A 52 -10.406 16.341 3.490 1.00 0.51 C ATOM 773 C ASP A 52 -11.557 16.924 2.670 1.00 0.56 C ATOM 774 O ASP A 52 -12.316 16.209 2.044 1.00 0.72 O ATOM 775 CB ASP A 52 -10.804 15.017 4.161 1.00 0.67 C ATOM 776 CG ASP A 52 -11.824 15.265 5.292 1.00 0.81 C ATOM 777 OD1 ASP A 52 -12.933 15.656 4.966 1.00 0.97 O ATOM 778 OD2 ASP A 52 -11.428 15.050 6.427 1.00 1.00 O ATOM 0 H ASP A 52 -10.775 17.536 5.208 1.00 0.52 H new ATOM 0 HA ASP A 52 -9.580 16.171 2.799 1.00 0.51 H new ATOM 0 HB2 ASP A 52 -11.232 14.342 3.420 1.00 0.67 H new ATOM 0 HB3 ASP A 52 -9.918 14.527 4.564 1.00 0.67 H new ATOM 783 N ALA A 53 -11.634 18.226 2.710 1.00 0.53 N ATOM 784 CA ALA A 53 -12.702 18.963 1.959 1.00 0.61 C ATOM 785 C ALA A 53 -12.101 19.533 0.664 1.00 0.64 C ATOM 786 O ALA A 53 -12.721 19.523 -0.380 1.00 0.82 O ATOM 787 CB ALA A 53 -13.231 20.105 2.833 1.00 0.78 C ATOM 0 H ALA A 53 -10.996 18.822 3.237 1.00 0.53 H new ATOM 0 HA ALA A 53 -13.521 18.288 1.712 1.00 0.61 H new ATOM 0 HB1 ALA A 53 -14.008 20.646 2.293 1.00 0.78 H new ATOM 0 HB2 ALA A 53 -13.646 19.696 3.754 1.00 0.78 H new ATOM 0 HB3 ALA A 53 -12.415 20.787 3.074 1.00 0.78 H new ATOM 793 N THR A 54 -10.895 20.008 0.809 1.00 0.61 N ATOM 794 CA THR A 54 -10.094 20.616 -0.289 1.00 0.67 C ATOM 795 C THR A 54 -8.873 19.717 -0.563 1.00 0.67 C ATOM 796 O THR A 54 -8.318 19.773 -1.641 1.00 1.06 O ATOM 797 CB THR A 54 -9.678 22.031 0.174 1.00 0.76 C ATOM 798 OG1 THR A 54 -10.913 22.676 0.460 1.00 1.02 O ATOM 799 CG2 THR A 54 -9.093 22.871 -0.973 1.00 0.92 C ATOM 0 H THR A 54 -10.405 19.997 1.703 1.00 0.61 H new ATOM 0 HA THR A 54 -10.660 20.699 -1.217 1.00 0.67 H new ATOM 0 HB THR A 54 -8.953 21.950 0.983 1.00 0.76 H new ATOM 0 HG1 THR A 54 -10.741 23.591 0.766 1.00 1.02 H new ATOM 0 HG21 THR A 54 -8.816 23.856 -0.598 1.00 0.92 H new ATOM 0 HG22 THR A 54 -8.210 22.374 -1.374 1.00 0.92 H new ATOM 0 HG23 THR A 54 -9.838 22.979 -1.761 1.00 0.92 H new ATOM 807 N LYS A 55 -8.513 18.950 0.446 1.00 0.55 N ATOM 808 CA LYS A 55 -7.364 17.974 0.453 1.00 0.55 C ATOM 809 C LYS A 55 -6.091 18.760 0.765 1.00 0.50 C ATOM 810 O LYS A 55 -5.085 18.728 0.083 1.00 0.62 O ATOM 811 CB LYS A 55 -7.211 17.222 -0.933 1.00 0.68 C ATOM 812 CG LYS A 55 -8.271 16.094 -1.093 1.00 0.85 C ATOM 813 CD LYS A 55 -9.726 16.620 -1.094 1.00 0.95 C ATOM 814 CE LYS A 55 -10.677 15.436 -1.364 1.00 1.13 C ATOM 815 NZ LYS A 55 -12.093 15.900 -1.363 1.00 1.29 N ATOM 0 H LYS A 55 -9.013 18.966 1.335 1.00 0.55 H new ATOM 0 HA LYS A 55 -7.551 17.208 1.206 1.00 0.55 H new ATOM 0 HB2 LYS A 55 -7.314 17.937 -1.749 1.00 0.68 H new ATOM 0 HB3 LYS A 55 -6.211 16.795 -1.008 1.00 0.68 H new ATOM 0 HG2 LYS A 55 -8.085 15.559 -2.024 1.00 0.85 H new ATOM 0 HG3 LYS A 55 -8.152 15.375 -0.282 1.00 0.85 H new ATOM 0 HD2 LYS A 55 -9.961 17.083 -0.136 1.00 0.95 H new ATOM 0 HD3 LYS A 55 -9.850 17.387 -1.858 1.00 0.95 H new ATOM 0 HE2 LYS A 55 -10.437 14.980 -2.324 1.00 1.13 H new ATOM 0 HE3 LYS A 55 -10.538 14.668 -0.603 1.00 1.13 H new ATOM 0 HZ1 LYS A 55 -12.723 15.093 -1.546 1.00 1.29 H new ATOM 0 HZ2 LYS A 55 -12.322 16.315 -0.437 1.00 1.29 H new ATOM 0 HZ3 LYS A 55 -12.224 16.617 -2.105 1.00 1.29 H new ATOM 829 N THR A 56 -6.233 19.458 1.854 1.00 0.39 N ATOM 830 CA THR A 56 -5.158 20.331 2.412 1.00 0.35 C ATOM 831 C THR A 56 -4.907 19.875 3.845 1.00 0.32 C ATOM 832 O THR A 56 -5.603 19.026 4.363 1.00 0.39 O ATOM 833 CB THR A 56 -5.694 21.774 2.327 1.00 0.38 C ATOM 834 OG1 THR A 56 -5.964 21.982 0.944 1.00 0.57 O ATOM 835 CG2 THR A 56 -4.651 22.853 2.642 1.00 0.62 C ATOM 0 H THR A 56 -7.090 19.460 2.407 1.00 0.39 H new ATOM 0 HA THR A 56 -4.211 20.276 1.876 1.00 0.35 H new ATOM 0 HB THR A 56 -6.523 21.859 3.030 1.00 0.38 H new ATOM 0 HG1 THR A 56 -6.314 22.888 0.812 1.00 0.57 H new ATOM 0 HG21 THR A 56 -5.110 23.838 2.559 1.00 0.62 H new ATOM 0 HG22 THR A 56 -4.276 22.711 3.655 1.00 0.62 H new ATOM 0 HG23 THR A 56 -3.825 22.778 1.935 1.00 0.62 H new ATOM 843 N PHE A 57 -3.904 20.449 4.441 1.00 0.29 N ATOM 844 CA PHE A 57 -3.548 20.103 5.843 1.00 0.29 C ATOM 845 C PHE A 57 -3.588 21.467 6.544 1.00 0.28 C ATOM 846 O PHE A 57 -3.394 22.477 5.898 1.00 0.30 O ATOM 847 CB PHE A 57 -2.171 19.460 5.792 1.00 0.30 C ATOM 848 CG PHE A 57 -2.042 18.329 6.824 1.00 0.33 C ATOM 849 CD1 PHE A 57 -2.230 18.560 8.165 1.00 0.35 C ATOM 850 CD2 PHE A 57 -1.739 17.045 6.401 1.00 0.42 C ATOM 851 CE1 PHE A 57 -2.125 17.533 9.078 1.00 0.43 C ATOM 852 CE2 PHE A 57 -1.635 16.014 7.311 1.00 0.49 C ATOM 853 CZ PHE A 57 -1.829 16.261 8.652 1.00 0.48 C ATOM 0 H PHE A 57 -3.306 21.154 4.010 1.00 0.29 H new ATOM 0 HA PHE A 57 -4.194 19.398 6.367 1.00 0.29 H new ATOM 0 HB2 PHE A 57 -1.989 19.065 4.792 1.00 0.30 H new ATOM 0 HB3 PHE A 57 -1.408 20.215 5.980 1.00 0.30 H new ATOM 0 HD1 PHE A 57 -2.463 19.557 8.508 1.00 0.35 H new ATOM 0 HD2 PHE A 57 -1.583 16.850 5.350 1.00 0.42 H new ATOM 0 HE1 PHE A 57 -2.276 17.728 10.129 1.00 0.43 H new ATOM 0 HE2 PHE A 57 -1.402 15.015 6.973 1.00 0.49 H new ATOM 0 HZ PHE A 57 -1.749 15.456 9.367 1.00 0.48 H new ATOM 863 N THR A 58 -3.830 21.511 7.826 1.00 0.27 N ATOM 864 CA THR A 58 -3.876 22.846 8.506 1.00 0.27 C ATOM 865 C THR A 58 -3.335 22.839 9.919 1.00 0.25 C ATOM 866 O THR A 58 -3.430 21.875 10.649 1.00 0.37 O ATOM 867 CB THR A 58 -5.284 23.353 8.660 1.00 0.32 C ATOM 868 OG1 THR A 58 -5.998 22.971 7.492 1.00 0.44 O ATOM 869 CG2 THR A 58 -5.344 24.897 8.654 1.00 0.45 C ATOM 0 H THR A 58 -3.995 20.702 8.425 1.00 0.27 H new ATOM 0 HA THR A 58 -3.264 23.470 7.855 1.00 0.27 H new ATOM 0 HB THR A 58 -5.681 22.957 9.594 1.00 0.32 H new ATOM 0 HG1 THR A 58 -6.924 23.284 7.558 1.00 0.44 H new ATOM 0 HG21 THR A 58 -6.378 25.221 8.768 1.00 0.45 H new ATOM 0 HG22 THR A 58 -4.749 25.287 9.479 1.00 0.45 H new ATOM 0 HG23 THR A 58 -4.947 25.273 7.711 1.00 0.45 H new ATOM 877 N VAL A 59 -2.790 23.972 10.231 1.00 0.26 N ATOM 878 CA VAL A 59 -2.211 24.206 11.562 1.00 0.28 C ATOM 879 C VAL A 59 -2.605 25.608 12.020 1.00 0.30 C ATOM 880 O VAL A 59 -2.284 26.603 11.403 1.00 0.51 O ATOM 881 CB VAL A 59 -0.726 24.014 11.404 1.00 0.28 C ATOM 882 CG1 VAL A 59 -0.179 24.873 10.329 1.00 0.29 C ATOM 883 CG2 VAL A 59 0.021 24.222 12.722 1.00 0.34 C ATOM 0 H VAL A 59 -2.722 24.767 9.595 1.00 0.26 H new ATOM 0 HA VAL A 59 -2.573 23.523 12.330 1.00 0.28 H new ATOM 0 HB VAL A 59 -0.568 22.977 11.108 1.00 0.28 H new ATOM 0 HG11 VAL A 59 0.895 24.708 10.243 1.00 0.29 H new ATOM 0 HG12 VAL A 59 -0.661 24.624 9.384 1.00 0.29 H new ATOM 0 HG13 VAL A 59 -0.368 25.920 10.568 1.00 0.29 H new ATOM 0 HG21 VAL A 59 1.089 24.074 12.562 1.00 0.34 H new ATOM 0 HG22 VAL A 59 -0.155 25.235 13.084 1.00 0.34 H new ATOM 0 HG23 VAL A 59 -0.338 23.506 13.461 1.00 0.34 H new ATOM 893 N THR A 60 -3.324 25.641 13.098 1.00 0.42 N ATOM 894 CA THR A 60 -3.775 26.950 13.667 1.00 0.51 C ATOM 895 C THR A 60 -3.333 26.948 15.121 1.00 0.59 C ATOM 896 O THR A 60 -3.035 25.896 15.648 1.00 0.62 O ATOM 897 CB THR A 60 -5.321 27.063 13.554 1.00 0.60 C ATOM 898 OG1 THR A 60 -5.576 26.973 12.161 1.00 0.66 O ATOM 899 CG2 THR A 60 -5.821 28.483 13.879 1.00 0.75 C ATOM 0 H THR A 60 -3.625 24.817 13.619 1.00 0.42 H new ATOM 0 HA THR A 60 -3.349 27.800 13.134 1.00 0.51 H new ATOM 0 HB THR A 60 -5.782 26.324 14.210 1.00 0.60 H new ATOM 0 HG1 THR A 60 -6.541 27.035 12.000 1.00 0.66 H new ATOM 0 HG21 THR A 60 -6.907 28.516 13.788 1.00 0.75 H new ATOM 0 HG22 THR A 60 -5.534 28.745 14.897 1.00 0.75 H new ATOM 0 HG23 THR A 60 -5.376 29.194 13.182 1.00 0.75 H new ATOM 907 N GLU A 61 -3.295 28.102 15.731 1.00 0.70 N ATOM 908 CA GLU A 61 -2.878 28.171 17.163 1.00 0.81 C ATOM 909 C GLU A 61 -4.105 28.708 17.903 1.00 0.92 C ATOM 910 O GLU A 61 -4.072 29.654 18.667 1.00 1.04 O ATOM 911 CB GLU A 61 -1.654 29.118 17.267 1.00 0.85 C ATOM 912 CG GLU A 61 -1.042 29.121 18.699 1.00 1.00 C ATOM 913 CD GLU A 61 -0.441 27.745 19.078 1.00 1.01 C ATOM 914 OE1 GLU A 61 -1.217 26.845 19.359 1.00 1.11 O ATOM 915 OE2 GLU A 61 0.777 27.666 19.064 1.00 1.07 O ATOM 0 H GLU A 61 -3.533 28.997 15.303 1.00 0.70 H new ATOM 0 HA GLU A 61 -2.573 27.215 17.589 1.00 0.81 H new ATOM 0 HB2 GLU A 61 -0.895 28.810 16.548 1.00 0.85 H new ATOM 0 HB3 GLU A 61 -1.955 30.131 16.999 1.00 0.85 H new ATOM 0 HG2 GLU A 61 -0.266 29.884 18.760 1.00 1.00 H new ATOM 0 HG3 GLU A 61 -1.812 29.391 19.421 1.00 1.00 H new ATOM 922 N LYS A 62 -5.175 28.025 17.591 1.00 0.90 N ATOM 923 CA LYS A 62 -6.521 28.315 18.155 1.00 1.04 C ATOM 924 C LYS A 62 -7.145 26.953 18.538 1.00 1.01 C ATOM 925 O LYS A 62 -7.184 26.084 17.689 1.00 1.34 O ATOM 926 CB LYS A 62 -7.358 29.021 17.070 1.00 1.07 C ATOM 927 CG LYS A 62 -8.735 29.450 17.637 1.00 1.17 C ATOM 928 CD LYS A 62 -9.662 30.057 16.541 1.00 1.16 C ATOM 929 CE LYS A 62 -9.041 31.303 15.862 1.00 1.18 C ATOM 930 NZ LYS A 62 -7.970 30.910 14.898 1.00 1.09 N ATOM 0 H LYS A 62 -5.165 27.242 16.937 1.00 0.90 H new ATOM 0 HA LYS A 62 -6.477 28.963 19.031 1.00 1.04 H new ATOM 0 HB2 LYS A 62 -6.822 29.896 16.701 1.00 1.07 H new ATOM 0 HB3 LYS A 62 -7.500 28.353 16.221 1.00 1.07 H new ATOM 0 HG2 LYS A 62 -9.225 28.587 18.087 1.00 1.17 H new ATOM 0 HG3 LYS A 62 -8.587 30.182 18.431 1.00 1.17 H new ATOM 0 HD2 LYS A 62 -9.868 29.300 15.784 1.00 1.16 H new ATOM 0 HD3 LYS A 62 -10.618 30.330 16.988 1.00 1.16 H new ATOM 0 HE2 LYS A 62 -9.818 31.862 15.340 1.00 1.18 H new ATOM 0 HE3 LYS A 62 -8.626 31.966 16.621 1.00 1.18 H new ATOM 0 HZ1 LYS A 62 -7.045 31.211 15.265 1.00 1.09 H new ATOM 0 HZ2 LYS A 62 -7.974 29.877 14.776 1.00 1.09 H new ATOM 0 HZ3 LYS A 62 -8.144 31.367 13.980 1.00 1.09 H new ATOM 944 N PRO A 63 -7.601 26.779 19.762 1.00 0.74 N ATOM 945 CA PRO A 63 -8.230 25.509 20.239 1.00 0.62 C ATOM 946 C PRO A 63 -9.135 24.847 19.189 1.00 0.60 C ATOM 947 O PRO A 63 -9.127 23.643 19.021 1.00 0.64 O ATOM 948 CB PRO A 63 -8.962 25.927 21.503 1.00 0.60 C ATOM 949 CG PRO A 63 -7.991 26.971 22.093 1.00 0.73 C ATOM 950 CD PRO A 63 -7.564 27.796 20.855 1.00 0.71 C ATOM 0 HA PRO A 63 -7.496 24.726 20.431 1.00 0.62 H new ATOM 0 HB2 PRO A 63 -9.941 26.354 21.287 1.00 0.60 H new ATOM 0 HB3 PRO A 63 -9.122 25.088 22.180 1.00 0.60 H new ATOM 0 HG2 PRO A 63 -8.477 27.594 22.844 1.00 0.73 H new ATOM 0 HG3 PRO A 63 -7.136 26.498 22.576 1.00 0.73 H new ATOM 0 HD2 PRO A 63 -8.247 28.623 20.663 1.00 0.71 H new ATOM 0 HD3 PRO A 63 -6.570 28.225 20.977 1.00 0.71 H new ATOM 958 N GLU A 64 -9.890 25.683 18.526 1.00 0.87 N ATOM 959 CA GLU A 64 -10.839 25.227 17.462 1.00 1.12 C ATOM 960 C GLU A 64 -10.387 25.784 16.095 1.00 1.61 C ATOM 961 O GLU A 64 -9.485 26.608 16.088 1.00 1.85 O ATOM 962 CB GLU A 64 -12.248 25.738 17.823 1.00 1.59 C ATOM 963 CG GLU A 64 -12.650 25.168 19.201 1.00 1.64 C ATOM 964 CD GLU A 64 -14.000 25.742 19.657 1.00 2.34 C ATOM 965 OE1 GLU A 64 -14.979 25.436 18.994 1.00 2.56 O ATOM 966 OE2 GLU A 64 -13.969 26.458 20.647 1.00 2.70 O ATOM 967 OXT GLU A 64 -10.975 25.357 15.116 1.00 1.86 O ATOM 0 H GLU A 64 -9.889 26.691 18.681 1.00 0.87 H new ATOM 0 HA GLU A 64 -10.853 24.139 17.397 1.00 1.12 H new ATOM 0 HB2 GLU A 64 -12.259 26.828 17.848 1.00 1.59 H new ATOM 0 HB3 GLU A 64 -12.967 25.430 17.064 1.00 1.59 H new ATOM 0 HG2 GLU A 64 -12.712 24.081 19.146 1.00 1.64 H new ATOM 0 HG3 GLU A 64 -11.881 25.406 19.936 1.00 1.64 H new TER 974 GLU A 64