USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 333 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 7 THR OG1 : rot 151:sc= 0.859 USER MOD Set 1.2: A 47 LYS NZ :NH3+ 156:sc= 0.975 (180deg=-0.468) USER MOD Single : A 1 VAL N :NH3+ 175:sc=-0.00922 (180deg=-0.0389) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 170:sc= 0.172 USER MOD Single : A 11 GLN :FLIP amide:sc= -0.186 F(o=-1.3,f=-0.19) USER MOD Single : A 12 ASN : amide:sc= 0.488 K(o=0.49,f=-4.3!) USER MOD Single : A 19 SER OG : rot -37:sc= 0.775 USER MOD Single : A 20 ASN : amide:sc= 0 K(o=0,f=-0.5) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 ASN : amide:sc= -0.0402 K(o=-0.04,f=-0.63) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 SER OG : rot 180:sc= 0.172 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 ASN : amide:sc= -0.0374 X(o=-0.037,f=-0.0053) USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 GLN : amide:sc= -0.146 X(o=-0.15,f=-0.6) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 51 HIS : no HE2:sc= 0.443 K(o=0.44,f=-3.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -12.810 10.564 -1.267 1.00 4.27 N ATOM 2 CA VAL A 1 -11.492 10.095 -0.803 1.00 3.72 C ATOM 3 C VAL A 1 -10.535 10.046 -1.997 1.00 2.35 C ATOM 4 O VAL A 1 -10.771 9.295 -2.937 1.00 3.09 O ATOM 5 CB VAL A 1 -11.586 8.735 -0.077 1.00 5.32 C ATOM 6 CG1 VAL A 1 -12.128 8.926 1.345 1.00 6.31 C ATOM 7 CG2 VAL A 1 -12.454 7.691 -0.803 1.00 7.12 C ATOM 0 H1 VAL A 1 -13.490 10.520 -0.482 1.00 4.27 H new ATOM 0 H2 VAL A 1 -12.731 11.545 -1.603 1.00 4.27 H new ATOM 0 H3 VAL A 1 -13.140 9.958 -2.045 1.00 4.27 H new ATOM 0 HA VAL A 1 -11.102 10.797 -0.065 1.00 3.72 H new ATOM 0 HB VAL A 1 -10.568 8.346 -0.060 1.00 5.32 H new ATOM 0 HG11 VAL A 1 -12.189 7.959 1.844 1.00 6.31 H new ATOM 0 HG12 VAL A 1 -11.460 9.582 1.904 1.00 6.31 H new ATOM 0 HG13 VAL A 1 -13.121 9.373 1.299 1.00 6.31 H new ATOM 0 HG21 VAL A 1 -12.467 6.765 -0.227 1.00 7.12 H new ATOM 0 HG22 VAL A 1 -13.471 8.070 -0.904 1.00 7.12 H new ATOM 0 HG23 VAL A 1 -12.039 7.497 -1.792 1.00 7.12 H new ATOM 17 N VAL A 2 -9.508 10.899 -2.002 1.00 1.54 N ATOM 18 CA VAL A 2 -8.538 10.967 -3.085 1.00 1.78 C ATOM 19 C VAL A 2 -7.481 9.890 -2.824 1.00 1.34 C ATOM 20 O VAL A 2 -6.490 10.159 -2.152 1.00 1.97 O ATOM 21 CB VAL A 2 -7.944 12.392 -3.159 1.00 3.50 C ATOM 22 CG1 VAL A 2 -6.940 12.535 -4.314 1.00 4.87 C ATOM 23 CG2 VAL A 2 -9.052 13.438 -3.363 1.00 3.96 C ATOM 0 H VAL A 2 -9.330 11.563 -1.249 1.00 1.54 H new ATOM 0 HA VAL A 2 -8.995 10.774 -4.056 1.00 1.78 H new ATOM 0 HB VAL A 2 -7.432 12.560 -2.212 1.00 3.50 H new ATOM 0 HG11 VAL A 2 -6.546 13.551 -4.330 1.00 4.87 H new ATOM 0 HG12 VAL A 2 -6.120 11.831 -4.173 1.00 4.87 H new ATOM 0 HG13 VAL A 2 -7.440 12.325 -5.259 1.00 4.87 H new ATOM 0 HG21 VAL A 2 -8.609 14.433 -3.412 1.00 3.96 H new ATOM 0 HG22 VAL A 2 -9.581 13.231 -4.293 1.00 3.96 H new ATOM 0 HG23 VAL A 2 -9.752 13.393 -2.529 1.00 3.96 H new ATOM 33 N TYR A 3 -7.699 8.676 -3.339 1.00 0.91 N ATOM 34 CA TYR A 3 -6.728 7.588 -3.305 1.00 0.55 C ATOM 35 C TYR A 3 -6.812 6.784 -4.609 1.00 0.58 C ATOM 36 O TYR A 3 -7.757 6.965 -5.375 1.00 0.87 O ATOM 37 CB TYR A 3 -6.971 6.699 -2.080 1.00 0.71 C ATOM 38 CG TYR A 3 -6.584 7.317 -0.751 1.00 0.58 C ATOM 39 CD1 TYR A 3 -5.237 7.629 -0.491 1.00 0.83 C ATOM 40 CD2 TYR A 3 -7.555 7.534 0.244 1.00 0.88 C ATOM 41 CE1 TYR A 3 -4.870 8.196 0.740 1.00 1.12 C ATOM 42 CE2 TYR A 3 -7.186 8.088 1.483 1.00 1.08 C ATOM 43 CZ TYR A 3 -5.840 8.412 1.730 1.00 1.15 C ATOM 44 OH TYR A 3 -5.462 8.904 2.944 1.00 1.60 O ATOM 0 H TYR A 3 -8.573 8.421 -3.799 1.00 0.91 H new ATOM 0 HA TYR A 3 -5.722 7.998 -3.220 1.00 0.55 H new ATOM 0 HB2 TYR A 3 -8.028 6.434 -2.046 1.00 0.71 H new ATOM 0 HB3 TYR A 3 -6.414 5.771 -2.208 1.00 0.71 H new ATOM 0 HD1 TYR A 3 -4.484 7.432 -1.240 1.00 0.83 H new ATOM 0 HD2 TYR A 3 -8.586 7.274 0.056 1.00 0.88 H new ATOM 0 HE1 TYR A 3 -3.841 8.466 0.925 1.00 1.12 H new ATOM 0 HE2 TYR A 3 -7.934 8.264 2.242 1.00 1.08 H new ATOM 0 HH TYR A 3 -6.250 8.998 3.519 1.00 1.60 H new ATOM 54 N THR A 4 -5.815 5.927 -4.866 1.00 0.49 N ATOM 55 CA THR A 4 -5.669 5.113 -6.072 1.00 0.52 C ATOM 56 C THR A 4 -4.985 3.796 -5.685 1.00 0.37 C ATOM 57 O THR A 4 -4.407 3.737 -4.600 1.00 0.33 O ATOM 58 CB THR A 4 -4.814 5.868 -7.100 1.00 0.76 C ATOM 59 OG1 THR A 4 -3.572 6.233 -6.529 1.00 0.86 O ATOM 60 CG2 THR A 4 -5.488 7.138 -7.626 1.00 0.94 C ATOM 0 H THR A 4 -5.053 5.778 -4.204 1.00 0.49 H new ATOM 0 HA THR A 4 -6.645 4.908 -6.512 1.00 0.52 H new ATOM 0 HB THR A 4 -4.677 5.184 -7.938 1.00 0.76 H new ATOM 0 HG1 THR A 4 -3.035 6.712 -7.194 1.00 0.86 H new ATOM 0 HG21 THR A 4 -4.833 7.625 -8.348 1.00 0.94 H new ATOM 0 HG22 THR A 4 -6.430 6.877 -8.109 1.00 0.94 H new ATOM 0 HG23 THR A 4 -5.682 7.817 -6.796 1.00 0.94 H new ATOM 68 N ASP A 5 -5.047 2.757 -6.532 1.00 0.37 N ATOM 69 CA ASP A 5 -4.537 1.417 -6.214 1.00 0.32 C ATOM 70 C ASP A 5 -3.018 1.344 -6.403 1.00 0.40 C ATOM 71 O ASP A 5 -2.469 2.182 -7.119 1.00 0.53 O ATOM 72 CB ASP A 5 -5.229 0.376 -7.098 1.00 0.45 C ATOM 73 CG ASP A 5 -6.668 0.126 -6.668 1.00 0.63 C ATOM 74 OD1 ASP A 5 -6.842 -0.550 -5.637 1.00 1.63 O ATOM 75 OD2 ASP A 5 -7.562 0.645 -7.378 1.00 2.14 O ATOM 0 H ASP A 5 -5.456 2.825 -7.464 1.00 0.37 H new ATOM 0 HA ASP A 5 -4.756 1.206 -5.167 1.00 0.32 H new ATOM 0 HB2 ASP A 5 -5.214 0.713 -8.134 1.00 0.45 H new ATOM 0 HB3 ASP A 5 -4.672 -0.560 -7.059 1.00 0.45 H new ATOM 80 N CYS A 6 -2.317 0.377 -5.783 1.00 0.43 N ATOM 81 CA CYS A 6 -0.849 0.425 -5.816 1.00 0.39 C ATOM 82 C CYS A 6 -0.380 -0.218 -7.124 1.00 0.36 C ATOM 83 O CYS A 6 -1.101 -1.025 -7.701 1.00 0.49 O ATOM 84 CB CYS A 6 -0.152 -0.229 -4.605 1.00 0.46 C ATOM 85 SG CYS A 6 -0.164 0.556 -2.963 1.00 0.98 S ATOM 0 H CYS A 6 -2.721 -0.411 -5.277 1.00 0.43 H new ATOM 0 HA CYS A 6 -0.560 1.475 -5.760 1.00 0.39 H new ATOM 0 HB2 CYS A 6 -0.589 -1.220 -4.485 1.00 0.46 H new ATOM 0 HB3 CYS A 6 0.893 -0.372 -4.880 1.00 0.46 H new ATOM 90 N THR A 7 0.820 0.147 -7.596 1.00 0.36 N ATOM 91 CA THR A 7 1.372 -0.314 -8.871 1.00 0.47 C ATOM 92 C THR A 7 2.626 -1.187 -8.721 1.00 0.42 C ATOM 93 O THR A 7 3.003 -1.851 -9.684 1.00 0.67 O ATOM 94 CB THR A 7 1.611 0.893 -9.797 1.00 0.69 C ATOM 95 OG1 THR A 7 2.300 1.940 -9.123 1.00 0.83 O ATOM 96 CG2 THR A 7 0.277 1.434 -10.324 1.00 0.83 C ATOM 0 H THR A 7 1.441 0.780 -7.093 1.00 0.36 H new ATOM 0 HA THR A 7 0.633 -0.973 -9.327 1.00 0.47 H new ATOM 0 HB THR A 7 2.226 0.547 -10.628 1.00 0.69 H new ATOM 0 HG1 THR A 7 2.832 2.450 -9.769 1.00 0.83 H new ATOM 0 HG21 THR A 7 0.463 2.287 -10.977 1.00 0.83 H new ATOM 0 HG22 THR A 7 -0.236 0.653 -10.885 1.00 0.83 H new ATOM 0 HG23 THR A 7 -0.345 1.748 -9.486 1.00 0.83 H new ATOM 104 N GLU A 8 3.270 -1.201 -7.547 1.00 0.39 N ATOM 105 CA GLU A 8 4.433 -2.037 -7.270 1.00 0.37 C ATOM 106 C GLU A 8 4.387 -2.500 -5.811 1.00 0.31 C ATOM 107 O GLU A 8 3.778 -1.837 -4.966 1.00 0.37 O ATOM 108 CB GLU A 8 5.727 -1.263 -7.554 1.00 0.52 C ATOM 109 CG GLU A 8 5.744 0.121 -6.887 1.00 0.79 C ATOM 110 CD GLU A 8 7.160 0.661 -6.752 1.00 1.54 C ATOM 111 OE1 GLU A 8 7.823 0.760 -7.807 1.00 2.51 O ATOM 112 OE2 GLU A 8 7.547 0.950 -5.599 1.00 2.47 O ATOM 0 H GLU A 8 2.990 -0.622 -6.755 1.00 0.39 H new ATOM 0 HA GLU A 8 4.415 -2.911 -7.921 1.00 0.37 H new ATOM 0 HB2 GLU A 8 6.579 -1.844 -7.200 1.00 0.52 H new ATOM 0 HB3 GLU A 8 5.847 -1.145 -8.631 1.00 0.52 H new ATOM 0 HG2 GLU A 8 5.144 0.816 -7.474 1.00 0.79 H new ATOM 0 HG3 GLU A 8 5.283 0.056 -5.901 1.00 0.79 H new ATOM 119 N SER A 9 4.981 -3.661 -5.524 1.00 0.30 N ATOM 120 CA SER A 9 5.013 -4.215 -4.182 1.00 0.28 C ATOM 121 C SER A 9 6.052 -3.485 -3.342 1.00 0.30 C ATOM 122 O SER A 9 7.123 -3.130 -3.826 1.00 0.54 O ATOM 123 CB SER A 9 5.313 -5.715 -4.219 1.00 0.44 C ATOM 124 OG SER A 9 4.122 -6.453 -4.465 1.00 0.54 O ATOM 0 H SER A 9 5.452 -4.238 -6.221 1.00 0.30 H new ATOM 0 HA SER A 9 4.032 -4.078 -3.728 1.00 0.28 H new ATOM 0 HB2 SER A 9 6.047 -5.927 -4.997 1.00 0.44 H new ATOM 0 HB3 SER A 9 5.753 -6.028 -3.272 1.00 0.44 H new ATOM 0 HG SER A 9 4.349 -7.389 -4.646 1.00 0.54 H new ATOM 130 N GLY A 10 5.735 -3.311 -2.063 1.00 0.23 N ATOM 131 CA GLY A 10 6.598 -2.633 -1.125 1.00 0.28 C ATOM 132 C GLY A 10 6.353 -1.121 -1.093 1.00 0.35 C ATOM 133 O GLY A 10 7.052 -0.420 -0.362 1.00 0.42 O ATOM 0 H GLY A 10 4.862 -3.643 -1.653 1.00 0.23 H new ATOM 0 HA2 GLY A 10 6.441 -3.045 -0.128 1.00 0.28 H new ATOM 0 HA3 GLY A 10 7.638 -2.824 -1.389 1.00 0.28 H new ATOM 137 N GLN A 11 5.354 -0.623 -1.830 1.00 0.52 N ATOM 138 CA GLN A 11 4.917 0.764 -1.737 1.00 0.45 C ATOM 139 C GLN A 11 3.825 0.869 -0.666 1.00 0.43 C ATOM 140 O GLN A 11 3.362 -0.150 -0.156 1.00 0.68 O ATOM 141 CB GLN A 11 4.403 1.247 -3.106 1.00 0.53 C ATOM 142 CG GLN A 11 5.247 2.403 -3.670 1.00 0.83 C ATOM 143 CD GLN A 11 4.865 2.812 -5.090 1.00 1.02 C ATOM 144 OE1 GLN A 11 3.750 2.303 -5.609 1.00 2.57 O flip ATOM 145 NE2 GLN A 11 5.527 3.631 -5.717 1.00 1.00 N flip ATOM 0 H GLN A 11 4.828 -1.176 -2.507 1.00 0.52 H new ATOM 0 HA GLN A 11 5.753 1.402 -1.452 1.00 0.45 H new ATOM 0 HB2 GLN A 11 4.413 0.415 -3.810 1.00 0.53 H new ATOM 0 HB3 GLN A 11 3.366 1.570 -3.009 1.00 0.53 H new ATOM 0 HG2 GLN A 11 5.146 3.267 -3.014 1.00 0.83 H new ATOM 0 HG3 GLN A 11 6.298 2.113 -3.656 1.00 0.83 H new ATOM 0 HE21 GLN A 11 6.380 4.016 -5.311 1.00 1.00 H new ATOM 0 HE22 GLN A 11 5.225 3.928 -6.645 1.00 1.00 H new ATOM 154 N ASN A 12 3.376 2.082 -0.339 1.00 0.35 N ATOM 155 CA ASN A 12 2.200 2.316 0.497 1.00 0.37 C ATOM 156 C ASN A 12 1.552 3.649 0.119 1.00 0.32 C ATOM 157 O ASN A 12 1.949 4.268 -0.871 1.00 0.36 O ATOM 158 CB ASN A 12 2.564 2.207 1.989 1.00 0.49 C ATOM 159 CG ASN A 12 3.554 3.256 2.488 1.00 0.60 C ATOM 160 OD1 ASN A 12 3.722 4.313 1.893 1.00 0.66 O ATOM 161 ND2 ASN A 12 4.229 2.964 3.596 1.00 0.99 N ATOM 0 H ASN A 12 3.827 2.941 -0.653 1.00 0.35 H new ATOM 0 HA ASN A 12 1.454 1.542 0.316 1.00 0.37 H new ATOM 0 HB2 ASN A 12 1.650 2.283 2.577 1.00 0.49 H new ATOM 0 HB3 ASN A 12 2.981 1.217 2.175 1.00 0.49 H new ATOM 0 HD21 ASN A 12 4.907 3.628 3.970 1.00 0.99 H new ATOM 0 HD22 ASN A 12 4.069 2.076 4.071 1.00 0.99 H new ATOM 168 N LEU A 13 0.550 4.084 0.895 1.00 0.32 N ATOM 169 CA LEU A 13 -0.178 5.322 0.633 1.00 0.38 C ATOM 170 C LEU A 13 -0.984 5.194 -0.674 1.00 0.38 C ATOM 171 O LEU A 13 -1.029 6.097 -1.504 1.00 0.48 O ATOM 172 CB LEU A 13 0.780 6.543 0.701 1.00 0.49 C ATOM 173 CG LEU A 13 0.415 7.582 1.777 1.00 0.52 C ATOM 174 CD1 LEU A 13 -0.837 8.388 1.397 1.00 1.76 C ATOM 175 CD2 LEU A 13 0.267 6.956 3.170 1.00 2.01 C ATOM 0 H LEU A 13 0.225 3.583 1.722 1.00 0.32 H new ATOM 0 HA LEU A 13 -0.917 5.503 1.413 1.00 0.38 H new ATOM 0 HB2 LEU A 13 1.792 6.185 0.889 1.00 0.49 H new ATOM 0 HB3 LEU A 13 0.791 7.035 -0.272 1.00 0.49 H new ATOM 0 HG LEU A 13 1.254 8.277 1.825 1.00 0.52 H new ATOM 0 HD11 LEU A 13 -1.058 9.109 2.184 1.00 1.76 H new ATOM 0 HD12 LEU A 13 -0.659 8.916 0.460 1.00 1.76 H new ATOM 0 HD13 LEU A 13 -1.683 7.711 1.277 1.00 1.76 H new ATOM 0 HD21 LEU A 13 0.009 7.731 3.892 1.00 2.01 H new ATOM 0 HD22 LEU A 13 -0.521 6.203 3.149 1.00 2.01 H new ATOM 0 HD23 LEU A 13 1.208 6.488 3.460 1.00 2.01 H new ATOM 187 N CYS A 14 -1.647 4.047 -0.832 1.00 0.37 N ATOM 188 CA CYS A 14 -2.483 3.674 -1.963 1.00 0.35 C ATOM 189 C CYS A 14 -3.397 2.526 -1.536 1.00 0.33 C ATOM 190 O CYS A 14 -3.084 1.813 -0.579 1.00 0.41 O ATOM 191 CB CYS A 14 -1.647 3.382 -3.229 1.00 0.48 C ATOM 192 SG CYS A 14 -0.001 2.610 -3.116 1.00 1.12 S ATOM 0 H CYS A 14 -1.609 3.311 -0.127 1.00 0.37 H new ATOM 0 HA CYS A 14 -3.117 4.512 -2.254 1.00 0.35 H new ATOM 0 HB2 CYS A 14 -2.254 2.744 -3.871 1.00 0.48 H new ATOM 0 HB3 CYS A 14 -1.519 4.330 -3.751 1.00 0.48 H new ATOM 197 N LEU A 15 -4.567 2.431 -2.178 1.00 0.29 N ATOM 198 CA LEU A 15 -5.560 1.386 -1.952 1.00 0.26 C ATOM 199 C LEU A 15 -4.900 0.048 -2.251 1.00 0.36 C ATOM 200 O LEU A 15 -4.129 -0.073 -3.208 1.00 0.65 O ATOM 201 CB LEU A 15 -6.833 1.635 -2.786 1.00 0.23 C ATOM 202 CG LEU A 15 -7.426 3.044 -2.596 1.00 0.25 C ATOM 203 CD1 LEU A 15 -8.753 3.179 -3.345 1.00 0.31 C ATOM 204 CD2 LEU A 15 -7.661 3.365 -1.118 1.00 0.28 C ATOM 0 H LEU A 15 -4.853 3.102 -2.890 1.00 0.29 H new ATOM 0 HA LEU A 15 -5.896 1.388 -0.915 1.00 0.26 H new ATOM 0 HB2 LEU A 15 -6.602 1.486 -3.841 1.00 0.23 H new ATOM 0 HB3 LEU A 15 -7.585 0.893 -2.517 1.00 0.23 H new ATOM 0 HG LEU A 15 -6.699 3.749 -2.999 1.00 0.25 H new ATOM 0 HD11 LEU A 15 -9.154 4.182 -3.197 1.00 0.31 H new ATOM 0 HD12 LEU A 15 -8.589 3.007 -4.409 1.00 0.31 H new ATOM 0 HD13 LEU A 15 -9.462 2.445 -2.964 1.00 0.31 H new ATOM 0 HD21 LEU A 15 -8.080 4.367 -1.025 1.00 0.28 H new ATOM 0 HD22 LEU A 15 -8.357 2.640 -0.694 1.00 0.28 H new ATOM 0 HD23 LEU A 15 -6.714 3.316 -0.580 1.00 0.28 H new ATOM 216 N CYS A 16 -5.115 -0.920 -1.358 1.00 0.35 N ATOM 217 CA CYS A 16 -4.432 -2.194 -1.461 1.00 0.37 C ATOM 218 C CYS A 16 -5.492 -3.266 -1.303 1.00 0.42 C ATOM 219 O CYS A 16 -5.859 -3.939 -2.264 1.00 0.55 O ATOM 220 CB CYS A 16 -3.340 -2.254 -0.390 1.00 0.34 C ATOM 221 SG CYS A 16 -2.238 -3.685 -0.454 1.00 0.41 S ATOM 0 H CYS A 16 -5.752 -0.840 -0.565 1.00 0.35 H new ATOM 0 HA CYS A 16 -3.932 -2.339 -2.418 1.00 0.37 H new ATOM 0 HB2 CYS A 16 -2.734 -1.351 -0.467 1.00 0.34 H new ATOM 0 HB3 CYS A 16 -3.819 -2.234 0.589 1.00 0.34 H new ATOM 226 N GLU A 17 -6.044 -3.369 -0.097 1.00 0.41 N ATOM 227 CA GLU A 17 -7.088 -4.333 0.190 1.00 0.55 C ATOM 228 C GLU A 17 -8.433 -3.669 -0.084 1.00 0.50 C ATOM 229 O GLU A 17 -9.019 -3.019 0.784 1.00 0.59 O ATOM 230 CB GLU A 17 -6.925 -4.871 1.610 1.00 0.68 C ATOM 231 CG GLU A 17 -5.628 -5.694 1.693 1.00 1.27 C ATOM 232 CD GLU A 17 -5.441 -6.352 3.051 1.00 1.99 C ATOM 233 OE1 GLU A 17 -6.405 -6.329 3.844 1.00 2.75 O ATOM 234 OE2 GLU A 17 -4.319 -6.863 3.261 1.00 3.13 O ATOM 0 H GLU A 17 -5.779 -2.789 0.699 1.00 0.41 H new ATOM 0 HA GLU A 17 -7.023 -5.208 -0.456 1.00 0.55 H new ATOM 0 HB2 GLU A 17 -6.893 -4.047 2.323 1.00 0.68 H new ATOM 0 HB3 GLU A 17 -7.781 -5.491 1.877 1.00 0.68 H new ATOM 0 HG2 GLU A 17 -5.639 -6.462 0.919 1.00 1.27 H new ATOM 0 HG3 GLU A 17 -4.776 -5.046 1.487 1.00 1.27 H new ATOM 241 N GLY A 18 -8.899 -3.801 -1.325 1.00 0.53 N ATOM 242 CA GLY A 18 -10.120 -3.155 -1.767 1.00 0.59 C ATOM 243 C GLY A 18 -9.992 -1.649 -1.558 1.00 0.47 C ATOM 244 O GLY A 18 -8.963 -1.067 -1.885 1.00 0.44 O ATOM 0 H GLY A 18 -8.438 -4.358 -2.045 1.00 0.53 H new ATOM 0 HA2 GLY A 18 -10.302 -3.374 -2.819 1.00 0.59 H new ATOM 0 HA3 GLY A 18 -10.973 -3.541 -1.209 1.00 0.59 H new ATOM 248 N SER A 19 -11.001 -1.019 -0.952 1.00 0.53 N ATOM 249 CA SER A 19 -10.974 0.414 -0.695 1.00 0.50 C ATOM 250 C SER A 19 -10.135 0.773 0.536 1.00 0.52 C ATOM 251 O SER A 19 -10.159 1.936 0.944 1.00 0.56 O ATOM 252 CB SER A 19 -12.412 0.931 -0.545 1.00 0.59 C ATOM 253 OG SER A 19 -12.436 2.343 -0.485 1.00 0.75 O ATOM 0 H SER A 19 -11.849 -1.486 -0.630 1.00 0.53 H new ATOM 0 HA SER A 19 -10.495 0.899 -1.546 1.00 0.50 H new ATOM 0 HB2 SER A 19 -13.016 0.588 -1.385 1.00 0.59 H new ATOM 0 HB3 SER A 19 -12.859 0.517 0.359 1.00 0.59 H new ATOM 0 HG SER A 19 -11.655 2.663 0.013 1.00 0.75 H new ATOM 259 N ASN A 20 -9.431 -0.182 1.154 1.00 0.55 N ATOM 260 CA ASN A 20 -8.632 0.121 2.330 1.00 0.56 C ATOM 261 C ASN A 20 -7.279 0.646 1.854 1.00 0.40 C ATOM 262 O ASN A 20 -6.530 -0.049 1.158 1.00 0.38 O ATOM 263 CB ASN A 20 -8.463 -1.104 3.233 1.00 0.70 C ATOM 264 CG ASN A 20 -9.786 -1.766 3.623 1.00 0.86 C ATOM 265 OD1 ASN A 20 -10.847 -1.147 3.571 1.00 1.33 O ATOM 266 ND2 ASN A 20 -9.743 -3.031 4.032 1.00 1.61 N ATOM 0 H ASN A 20 -9.403 -1.158 0.858 1.00 0.55 H new ATOM 0 HA ASN A 20 -9.139 0.875 2.932 1.00 0.56 H new ATOM 0 HB2 ASN A 20 -7.836 -1.836 2.724 1.00 0.70 H new ATOM 0 HB3 ASN A 20 -7.934 -0.807 4.139 1.00 0.70 H new ATOM 0 HD21 ASN A 20 -10.601 -3.506 4.310 1.00 1.61 H new ATOM 0 HD22 ASN A 20 -8.852 -3.526 4.067 1.00 1.61 H new ATOM 273 N VAL A 21 -6.977 1.891 2.227 1.00 0.38 N ATOM 274 CA VAL A 21 -5.697 2.518 1.938 1.00 0.30 C ATOM 275 C VAL A 21 -4.629 1.884 2.821 1.00 0.29 C ATOM 276 O VAL A 21 -4.794 1.789 4.039 1.00 0.36 O ATOM 277 CB VAL A 21 -5.767 4.055 2.059 1.00 0.43 C ATOM 278 CG1 VAL A 21 -5.819 4.557 3.508 1.00 1.31 C ATOM 279 CG2 VAL A 21 -4.566 4.688 1.340 1.00 1.44 C ATOM 0 H VAL A 21 -7.621 2.492 2.741 1.00 0.38 H new ATOM 0 HA VAL A 21 -5.424 2.337 0.898 1.00 0.30 H new ATOM 0 HB VAL A 21 -6.703 4.358 1.589 1.00 0.43 H new ATOM 0 HG11 VAL A 21 -5.867 5.646 3.514 1.00 1.31 H new ATOM 0 HG12 VAL A 21 -6.702 4.152 4.002 1.00 1.31 H new ATOM 0 HG13 VAL A 21 -4.925 4.230 4.039 1.00 1.31 H new ATOM 0 HG21 VAL A 21 -4.620 5.773 1.428 1.00 1.44 H new ATOM 0 HG22 VAL A 21 -3.641 4.332 1.794 1.00 1.44 H new ATOM 0 HG23 VAL A 21 -4.584 4.408 0.287 1.00 1.44 H new ATOM 289 N CYS A 22 -3.524 1.445 2.218 1.00 0.26 N ATOM 290 CA CYS A 22 -2.424 0.898 2.987 1.00 0.26 C ATOM 291 C CYS A 22 -1.665 2.055 3.633 1.00 0.33 C ATOM 292 O CYS A 22 -0.734 2.617 3.051 1.00 0.42 O ATOM 293 CB CYS A 22 -1.557 -0.015 2.123 1.00 0.26 C ATOM 294 SG CYS A 22 -0.525 -1.148 3.082 1.00 0.29 S ATOM 0 H CYS A 22 -3.374 1.460 1.209 1.00 0.26 H new ATOM 0 HA CYS A 22 -2.789 0.257 3.790 1.00 0.26 H new ATOM 0 HB2 CYS A 22 -2.201 -0.594 1.461 1.00 0.26 H new ATOM 0 HB3 CYS A 22 -0.917 0.598 1.489 1.00 0.26 H new ATOM 299 N GLY A 23 -2.164 2.459 4.804 1.00 0.49 N ATOM 300 CA GLY A 23 -1.707 3.610 5.562 1.00 0.72 C ATOM 301 C GLY A 23 -0.223 3.545 5.933 1.00 0.61 C ATOM 302 O GLY A 23 0.379 2.473 5.993 1.00 0.57 O ATOM 0 H GLY A 23 -2.930 1.967 5.263 1.00 0.49 H new ATOM 0 HA2 GLY A 23 -1.889 4.514 4.981 1.00 0.72 H new ATOM 0 HA3 GLY A 23 -2.298 3.693 6.474 1.00 0.72 H new ATOM 306 N GLN A 24 0.358 4.716 6.206 1.00 0.68 N ATOM 307 CA GLN A 24 1.724 4.861 6.695 1.00 0.63 C ATOM 308 C GLN A 24 2.035 3.850 7.814 1.00 0.47 C ATOM 309 O GLN A 24 1.196 3.602 8.677 1.00 0.51 O ATOM 310 CB GLN A 24 1.957 6.309 7.161 1.00 0.88 C ATOM 311 CG GLN A 24 0.829 6.845 8.066 1.00 2.59 C ATOM 312 CD GLN A 24 1.353 7.684 9.228 1.00 3.21 C ATOM 313 OE1 GLN A 24 1.025 7.435 10.382 1.00 4.35 O ATOM 314 NE2 GLN A 24 2.176 8.689 8.941 1.00 3.39 N ATOM 0 H GLN A 24 -0.123 5.608 6.089 1.00 0.68 H new ATOM 0 HA GLN A 24 2.411 4.643 5.877 1.00 0.63 H new ATOM 0 HB2 GLN A 24 2.903 6.363 7.700 1.00 0.88 H new ATOM 0 HB3 GLN A 24 2.051 6.954 6.288 1.00 0.88 H new ATOM 0 HG2 GLN A 24 0.145 7.447 7.468 1.00 2.59 H new ATOM 0 HG3 GLN A 24 0.255 6.006 8.459 1.00 2.59 H new ATOM 0 HE21 GLN A 24 2.434 8.876 7.972 1.00 3.39 H new ATOM 0 HE22 GLN A 24 2.549 9.273 9.690 1.00 3.39 H new ATOM 323 N GLY A 25 3.224 3.237 7.773 1.00 0.47 N ATOM 324 CA GLY A 25 3.622 2.160 8.679 1.00 0.49 C ATOM 325 C GLY A 25 3.334 0.789 8.059 1.00 0.49 C ATOM 326 O GLY A 25 4.083 -0.176 8.243 1.00 0.99 O ATOM 0 H GLY A 25 3.947 3.482 7.096 1.00 0.47 H new ATOM 0 HA2 GLY A 25 4.685 2.245 8.906 1.00 0.49 H new ATOM 0 HA3 GLY A 25 3.086 2.257 9.623 1.00 0.49 H new ATOM 330 N ASN A 26 2.250 0.705 7.289 1.00 0.69 N ATOM 331 CA ASN A 26 1.919 -0.482 6.527 1.00 0.57 C ATOM 332 C ASN A 26 2.675 -0.444 5.193 1.00 0.42 C ATOM 333 O ASN A 26 3.241 0.589 4.819 1.00 0.49 O ATOM 334 CB ASN A 26 0.400 -0.592 6.338 1.00 0.58 C ATOM 335 CG ASN A 26 -0.419 -0.355 7.609 1.00 0.79 C ATOM 336 OD1 ASN A 26 0.075 -0.484 8.725 1.00 1.36 O ATOM 337 ND2 ASN A 26 -1.705 -0.050 7.464 1.00 1.78 N ATOM 0 H ASN A 26 1.579 1.465 7.181 1.00 0.69 H new ATOM 0 HA ASN A 26 2.230 -1.376 7.068 1.00 0.57 H new ATOM 0 HB2 ASN A 26 0.088 0.128 5.581 1.00 0.58 H new ATOM 0 HB3 ASN A 26 0.166 -1.584 5.950 1.00 0.58 H new ATOM 0 HD21 ASN A 26 -2.294 0.080 8.286 1.00 1.78 H new ATOM 0 HD22 ASN A 26 -2.102 0.054 6.530 1.00 1.78 H new ATOM 344 N LYS A 27 2.710 -1.579 4.488 1.00 0.40 N ATOM 345 CA LYS A 27 3.321 -1.755 3.182 1.00 0.48 C ATOM 346 C LYS A 27 2.401 -2.654 2.355 1.00 0.35 C ATOM 347 O LYS A 27 2.014 -3.728 2.818 1.00 0.29 O ATOM 348 CB LYS A 27 4.724 -2.366 3.312 1.00 0.85 C ATOM 349 CG LYS A 27 5.530 -2.022 2.075 1.00 1.33 C ATOM 350 CD LYS A 27 6.973 -2.535 2.228 1.00 1.70 C ATOM 351 CE LYS A 27 7.068 -4.067 2.304 1.00 1.75 C ATOM 352 NZ LYS A 27 8.269 -4.587 1.613 1.00 2.98 N ATOM 0 H LYS A 27 2.289 -2.440 4.838 1.00 0.40 H new ATOM 0 HA LYS A 27 3.442 -0.791 2.688 1.00 0.48 H new ATOM 0 HB2 LYS A 27 5.220 -1.982 4.203 1.00 0.85 H new ATOM 0 HB3 LYS A 27 4.654 -3.448 3.427 1.00 0.85 H new ATOM 0 HG2 LYS A 27 5.068 -2.468 1.194 1.00 1.33 H new ATOM 0 HG3 LYS A 27 5.533 -0.943 1.921 1.00 1.33 H new ATOM 0 HD2 LYS A 27 7.568 -2.182 1.386 1.00 1.70 H new ATOM 0 HD3 LYS A 27 7.410 -2.105 3.129 1.00 1.70 H new ATOM 0 HE2 LYS A 27 7.089 -4.377 3.349 1.00 1.75 H new ATOM 0 HE3 LYS A 27 6.176 -4.507 1.859 1.00 1.75 H new ATOM 0 HZ1 LYS A 27 8.292 -5.624 1.690 1.00 2.98 H new ATOM 0 HZ2 LYS A 27 8.237 -4.315 0.610 1.00 2.98 H new ATOM 0 HZ3 LYS A 27 9.123 -4.188 2.053 1.00 2.98 H new ATOM 366 N CYS A 28 2.045 -2.216 1.146 1.00 0.45 N ATOM 367 CA CYS A 28 1.230 -2.992 0.226 1.00 0.41 C ATOM 368 C CYS A 28 2.131 -3.898 -0.600 1.00 0.42 C ATOM 369 O CYS A 28 3.167 -3.459 -1.093 1.00 0.60 O ATOM 370 CB CYS A 28 0.422 -2.101 -0.718 1.00 0.47 C ATOM 371 SG CYS A 28 -0.728 -3.051 -1.761 1.00 0.49 S ATOM 0 H CYS A 28 2.320 -1.304 0.780 1.00 0.45 H new ATOM 0 HA CYS A 28 0.528 -3.578 0.819 1.00 0.41 H new ATOM 0 HB2 CYS A 28 -0.140 -1.373 -0.133 1.00 0.47 H new ATOM 0 HB3 CYS A 28 1.105 -1.539 -1.355 1.00 0.47 H new ATOM 376 N ILE A 29 1.733 -5.152 -0.758 1.00 0.37 N ATOM 377 CA ILE A 29 2.280 -6.112 -1.688 1.00 0.42 C ATOM 378 C ILE A 29 1.161 -6.348 -2.706 1.00 0.56 C ATOM 379 O ILE A 29 0.042 -6.689 -2.319 1.00 0.76 O ATOM 380 CB ILE A 29 2.660 -7.387 -0.911 1.00 0.51 C ATOM 381 CG1 ILE A 29 3.673 -7.120 0.222 1.00 0.62 C ATOM 382 CG2 ILE A 29 3.167 -8.498 -1.838 1.00 0.61 C ATOM 383 CD1 ILE A 29 5.060 -6.670 -0.253 1.00 1.35 C ATOM 0 H ILE A 29 0.972 -5.544 -0.203 1.00 0.37 H new ATOM 0 HA ILE A 29 3.186 -5.779 -2.195 1.00 0.42 H new ATOM 0 HB ILE A 29 1.737 -7.731 -0.444 1.00 0.51 H new ATOM 0 HG12 ILE A 29 3.265 -6.356 0.884 1.00 0.62 H new ATOM 0 HG13 ILE A 29 3.783 -8.029 0.814 1.00 0.62 H new ATOM 0 HG21 ILE A 29 3.423 -9.377 -1.246 1.00 0.61 H new ATOM 0 HG22 ILE A 29 2.388 -8.757 -2.555 1.00 0.61 H new ATOM 0 HG23 ILE A 29 4.051 -8.151 -2.373 1.00 0.61 H new ATOM 0 HD11 ILE A 29 5.705 -6.506 0.610 1.00 1.35 H new ATOM 0 HD12 ILE A 29 5.495 -7.441 -0.889 1.00 1.35 H new ATOM 0 HD13 ILE A 29 4.968 -5.743 -0.818 1.00 1.35 H new ATOM 395 N LEU A 30 1.442 -6.121 -3.994 1.00 0.55 N ATOM 396 CA LEU A 30 0.574 -6.549 -5.080 1.00 0.64 C ATOM 397 C LEU A 30 0.677 -8.062 -5.220 1.00 0.75 C ATOM 398 O LEU A 30 1.732 -8.647 -4.976 1.00 1.34 O ATOM 399 CB LEU A 30 0.967 -5.906 -6.422 1.00 0.72 C ATOM 400 CG LEU A 30 0.357 -4.517 -6.641 1.00 0.71 C ATOM 401 CD1 LEU A 30 0.900 -3.509 -5.624 1.00 2.08 C ATOM 402 CD2 LEU A 30 0.677 -4.070 -8.073 1.00 1.86 C ATOM 0 H LEU A 30 2.282 -5.633 -4.306 1.00 0.55 H new ATOM 0 HA LEU A 30 -0.443 -6.238 -4.840 1.00 0.64 H new ATOM 0 HB2 LEU A 30 2.053 -5.829 -6.474 1.00 0.72 H new ATOM 0 HB3 LEU A 30 0.655 -6.562 -7.235 1.00 0.72 H new ATOM 0 HG LEU A 30 -0.723 -4.566 -6.499 1.00 0.71 H new ATOM 0 HD11 LEU A 30 0.450 -2.533 -5.803 1.00 2.08 H new ATOM 0 HD12 LEU A 30 0.655 -3.842 -4.615 1.00 2.08 H new ATOM 0 HD13 LEU A 30 1.982 -3.434 -5.728 1.00 2.08 H new ATOM 0 HD21 LEU A 30 0.251 -3.082 -8.250 1.00 1.86 H new ATOM 0 HD22 LEU A 30 1.758 -4.029 -8.208 1.00 1.86 H new ATOM 0 HD23 LEU A 30 0.250 -4.781 -8.780 1.00 1.86 H new ATOM 414 N GLY A 31 -0.413 -8.681 -5.671 1.00 1.10 N ATOM 415 CA GLY A 31 -0.429 -10.100 -5.968 1.00 1.25 C ATOM 416 C GLY A 31 0.344 -10.431 -7.247 1.00 2.27 C ATOM 417 O GLY A 31 0.420 -9.638 -8.185 1.00 3.25 O ATOM 0 H GLY A 31 -1.302 -8.210 -5.838 1.00 1.10 H new ATOM 0 HA2 GLY A 31 0.003 -10.650 -5.132 1.00 1.25 H new ATOM 0 HA3 GLY A 31 -1.461 -10.436 -6.071 1.00 1.25 H new ATOM 421 N SER A 32 0.913 -11.635 -7.277 1.00 2.26 N ATOM 422 CA SER A 32 1.725 -12.219 -8.320 1.00 3.20 C ATOM 423 C SER A 32 0.803 -12.884 -9.343 1.00 3.88 C ATOM 424 O SER A 32 0.713 -14.106 -9.403 1.00 4.33 O ATOM 425 CB SER A 32 2.668 -13.216 -7.648 1.00 3.70 C ATOM 426 OG SER A 32 2.013 -13.845 -6.554 1.00 4.27 O ATOM 0 H SER A 32 0.801 -12.279 -6.494 1.00 2.26 H new ATOM 0 HA SER A 32 2.319 -11.478 -8.854 1.00 3.20 H new ATOM 0 HB2 SER A 32 2.991 -13.967 -8.369 1.00 3.70 H new ATOM 0 HB3 SER A 32 3.564 -12.703 -7.299 1.00 3.70 H new ATOM 0 HG SER A 32 2.624 -14.483 -6.130 1.00 4.27 H new ATOM 432 N ASP A 33 0.069 -12.058 -10.095 1.00 4.25 N ATOM 433 CA ASP A 33 -0.752 -12.472 -11.237 1.00 5.24 C ATOM 434 C ASP A 33 -1.617 -13.699 -10.924 1.00 4.54 C ATOM 435 O ASP A 33 -1.831 -14.572 -11.759 1.00 5.29 O ATOM 436 CB ASP A 33 0.088 -12.583 -12.531 1.00 6.75 C ATOM 437 CG ASP A 33 1.256 -13.568 -12.468 1.00 6.42 C ATOM 438 OD1 ASP A 33 2.294 -13.175 -11.887 1.00 6.15 O ATOM 439 OD2 ASP A 33 1.124 -14.663 -13.055 1.00 6.97 O ATOM 0 H ASP A 33 0.029 -11.054 -9.921 1.00 4.25 H new ATOM 0 HA ASP A 33 -1.475 -11.681 -11.434 1.00 5.24 H new ATOM 0 HB2 ASP A 33 -0.571 -12.877 -13.348 1.00 6.75 H new ATOM 0 HB3 ASP A 33 0.479 -11.596 -12.777 1.00 6.75 H new ATOM 444 N GLY A 34 -2.174 -13.718 -9.712 1.00 3.41 N ATOM 445 CA GLY A 34 -2.975 -14.818 -9.214 1.00 2.88 C ATOM 446 C GLY A 34 -3.482 -14.481 -7.816 1.00 2.40 C ATOM 447 O GLY A 34 -4.690 -14.401 -7.590 1.00 2.34 O ATOM 0 H GLY A 34 -2.075 -12.953 -9.044 1.00 3.41 H new ATOM 0 HA2 GLY A 34 -3.815 -15.003 -9.883 1.00 2.88 H new ATOM 0 HA3 GLY A 34 -2.382 -15.732 -9.187 1.00 2.88 H new ATOM 451 N GLU A 35 -2.559 -14.249 -6.877 1.00 2.17 N ATOM 452 CA GLU A 35 -2.923 -13.726 -5.571 1.00 1.73 C ATOM 453 C GLU A 35 -3.480 -12.309 -5.700 1.00 1.54 C ATOM 454 O GLU A 35 -3.384 -11.674 -6.750 1.00 1.86 O ATOM 455 CB GLU A 35 -1.724 -13.785 -4.620 1.00 1.77 C ATOM 456 CG GLU A 35 -1.541 -15.226 -4.132 1.00 2.02 C ATOM 457 CD GLU A 35 -0.378 -15.366 -3.161 1.00 2.08 C ATOM 458 OE1 GLU A 35 -0.250 -14.462 -2.308 1.00 3.08 O ATOM 459 OE2 GLU A 35 0.338 -16.383 -3.277 1.00 2.87 O ATOM 0 H GLU A 35 -1.561 -14.417 -7.003 1.00 2.17 H new ATOM 0 HA GLU A 35 -3.710 -14.348 -5.145 1.00 1.73 H new ATOM 0 HB2 GLU A 35 -0.823 -13.443 -5.129 1.00 1.77 H new ATOM 0 HB3 GLU A 35 -1.883 -13.118 -3.772 1.00 1.77 H new ATOM 0 HG2 GLU A 35 -2.458 -15.562 -3.647 1.00 2.02 H new ATOM 0 HG3 GLU A 35 -1.376 -15.879 -4.989 1.00 2.02 H new ATOM 466 N LYS A 36 -4.139 -11.858 -4.634 1.00 1.14 N ATOM 467 CA LYS A 36 -4.740 -10.544 -4.534 1.00 1.03 C ATOM 468 C LYS A 36 -3.759 -9.620 -3.805 1.00 0.81 C ATOM 469 O LYS A 36 -2.737 -10.070 -3.290 1.00 0.81 O ATOM 470 CB LYS A 36 -6.100 -10.674 -3.821 1.00 0.98 C ATOM 471 CG LYS A 36 -7.056 -11.607 -4.594 1.00 1.22 C ATOM 472 CD LYS A 36 -7.130 -13.036 -4.024 1.00 2.28 C ATOM 473 CE LYS A 36 -8.207 -13.143 -2.929 1.00 3.56 C ATOM 474 NZ LYS A 36 -8.226 -14.476 -2.290 1.00 5.04 N ATOM 0 H LYS A 36 -4.269 -12.421 -3.793 1.00 1.14 H new ATOM 0 HA LYS A 36 -4.935 -10.106 -5.513 1.00 1.03 H new ATOM 0 HB2 LYS A 36 -5.948 -11.061 -2.813 1.00 0.98 H new ATOM 0 HB3 LYS A 36 -6.555 -9.689 -3.719 1.00 0.98 H new ATOM 0 HG2 LYS A 36 -8.055 -11.172 -4.589 1.00 1.22 H new ATOM 0 HG3 LYS A 36 -6.736 -11.658 -5.635 1.00 1.22 H new ATOM 0 HD2 LYS A 36 -7.352 -13.739 -4.826 1.00 2.28 H new ATOM 0 HD3 LYS A 36 -6.160 -13.317 -3.613 1.00 2.28 H new ATOM 0 HE2 LYS A 36 -8.028 -12.381 -2.170 1.00 3.56 H new ATOM 0 HE3 LYS A 36 -9.185 -12.936 -3.363 1.00 3.56 H new ATOM 0 HZ1 LYS A 36 -8.966 -14.501 -1.560 1.00 5.04 H new ATOM 0 HZ2 LYS A 36 -8.423 -15.202 -3.008 1.00 5.04 H new ATOM 0 HZ3 LYS A 36 -7.302 -14.664 -1.852 1.00 5.04 H new ATOM 488 N ASN A 37 -4.092 -8.334 -3.722 1.00 0.76 N ATOM 489 CA ASN A 37 -3.340 -7.360 -2.940 1.00 0.53 C ATOM 490 C ASN A 37 -3.318 -7.731 -1.455 1.00 0.42 C ATOM 491 O ASN A 37 -4.279 -8.316 -0.958 1.00 0.55 O ATOM 492 CB ASN A 37 -4.006 -5.997 -3.094 1.00 0.62 C ATOM 493 CG ASN A 37 -3.788 -5.400 -4.475 1.00 0.91 C ATOM 494 OD1 ASN A 37 -4.529 -5.694 -5.406 1.00 2.14 O ATOM 495 ND2 ASN A 37 -2.752 -4.582 -4.631 1.00 0.95 N ATOM 0 H ASN A 37 -4.900 -7.936 -4.201 1.00 0.76 H new ATOM 0 HA ASN A 37 -2.313 -7.342 -3.304 1.00 0.53 H new ATOM 0 HB2 ASN A 37 -5.076 -6.095 -2.908 1.00 0.62 H new ATOM 0 HB3 ASN A 37 -3.612 -5.316 -2.340 1.00 0.62 H new ATOM 0 HD21 ASN A 37 -2.554 -4.178 -5.547 1.00 0.95 H new ATOM 0 HD22 ASN A 37 -2.155 -4.358 -3.835 1.00 0.95 H new ATOM 502 N GLN A 38 -2.238 -7.374 -0.748 1.00 0.35 N ATOM 503 CA GLN A 38 -2.076 -7.628 0.681 1.00 0.29 C ATOM 504 C GLN A 38 -1.402 -6.414 1.329 1.00 0.27 C ATOM 505 O GLN A 38 -0.329 -6.016 0.879 1.00 0.45 O ATOM 506 CB GLN A 38 -1.207 -8.881 0.888 1.00 0.35 C ATOM 507 CG GLN A 38 -1.593 -10.063 -0.015 1.00 1.38 C ATOM 508 CD GLN A 38 -0.737 -11.277 0.311 1.00 1.67 C ATOM 509 OE1 GLN A 38 0.364 -11.420 -0.209 1.00 2.14 O ATOM 510 NE2 GLN A 38 -1.214 -12.143 1.202 1.00 2.67 N ATOM 0 H GLN A 38 -1.441 -6.892 -1.164 1.00 0.35 H new ATOM 0 HA GLN A 38 -3.051 -7.794 1.140 1.00 0.29 H new ATOM 0 HB2 GLN A 38 -0.164 -8.622 0.705 1.00 0.35 H new ATOM 0 HB3 GLN A 38 -1.280 -9.193 1.930 1.00 0.35 H new ATOM 0 HG2 GLN A 38 -2.647 -10.305 0.122 1.00 1.38 H new ATOM 0 HG3 GLN A 38 -1.463 -9.788 -1.062 1.00 1.38 H new ATOM 0 HE21 GLN A 38 -2.134 -11.994 1.616 1.00 2.67 H new ATOM 0 HE22 GLN A 38 -0.659 -12.955 1.471 1.00 2.67 H new ATOM 519 N CYS A 39 -2.001 -5.809 2.358 1.00 0.28 N ATOM 520 CA CYS A 39 -1.430 -4.681 3.093 1.00 0.26 C ATOM 521 C CYS A 39 -0.877 -5.178 4.428 1.00 0.29 C ATOM 522 O CYS A 39 -1.633 -5.384 5.375 1.00 0.41 O ATOM 523 CB CYS A 39 -2.480 -3.597 3.321 1.00 0.29 C ATOM 524 SG CYS A 39 -1.864 -2.207 4.295 1.00 0.27 S ATOM 0 H CYS A 39 -2.914 -6.096 2.709 1.00 0.28 H new ATOM 0 HA CYS A 39 -0.622 -4.245 2.506 1.00 0.26 H new ATOM 0 HB2 CYS A 39 -2.830 -3.230 2.356 1.00 0.29 H new ATOM 0 HB3 CYS A 39 -3.341 -4.034 3.827 1.00 0.29 H new ATOM 529 N VAL A 40 0.437 -5.401 4.496 1.00 0.29 N ATOM 530 CA VAL A 40 1.101 -5.937 5.683 1.00 0.33 C ATOM 531 C VAL A 40 1.802 -4.804 6.426 1.00 0.32 C ATOM 532 O VAL A 40 1.744 -3.656 5.995 1.00 0.57 O ATOM 533 CB VAL A 40 2.052 -7.084 5.282 1.00 0.42 C ATOM 534 CG1 VAL A 40 1.333 -8.082 4.358 1.00 0.53 C ATOM 535 CG2 VAL A 40 3.333 -6.590 4.592 1.00 0.47 C ATOM 0 H VAL A 40 1.074 -5.213 3.722 1.00 0.29 H new ATOM 0 HA VAL A 40 0.371 -6.367 6.369 1.00 0.33 H new ATOM 0 HB VAL A 40 2.346 -7.573 6.211 1.00 0.42 H new ATOM 0 HG11 VAL A 40 2.019 -8.884 4.085 1.00 0.53 H new ATOM 0 HG12 VAL A 40 0.471 -8.502 4.877 1.00 0.53 H new ATOM 0 HG13 VAL A 40 0.999 -7.568 3.457 1.00 0.53 H new ATOM 0 HG21 VAL A 40 3.960 -7.444 4.335 1.00 0.47 H new ATOM 0 HG22 VAL A 40 3.071 -6.046 3.685 1.00 0.47 H new ATOM 0 HG23 VAL A 40 3.878 -5.930 5.266 1.00 0.47 H new ATOM 545 N THR A 41 2.456 -5.104 7.547 1.00 0.42 N ATOM 546 CA THR A 41 3.124 -4.106 8.367 1.00 0.44 C ATOM 547 C THR A 41 4.625 -4.137 8.076 1.00 0.59 C ATOM 548 O THR A 41 5.178 -5.218 7.879 1.00 1.04 O ATOM 549 CB THR A 41 2.788 -4.350 9.845 1.00 0.51 C ATOM 550 OG1 THR A 41 1.566 -5.058 9.964 1.00 2.12 O ATOM 551 CG2 THR A 41 2.626 -3.001 10.545 1.00 2.23 C ATOM 0 H THR A 41 2.535 -6.054 7.910 1.00 0.42 H new ATOM 0 HA THR A 41 2.773 -3.103 8.125 1.00 0.44 H new ATOM 0 HB THR A 41 3.592 -4.931 10.296 1.00 0.51 H new ATOM 0 HG1 THR A 41 1.366 -5.208 10.912 1.00 2.12 H new ATOM 0 HG21 THR A 41 2.387 -3.163 11.596 1.00 2.23 H new ATOM 0 HG22 THR A 41 3.555 -2.437 10.467 1.00 2.23 H new ATOM 0 HG23 THR A 41 1.820 -2.440 10.072 1.00 2.23 H new ATOM 559 N GLY A 42 5.291 -2.976 8.014 1.00 0.68 N ATOM 560 CA GLY A 42 6.706 -2.960 7.653 1.00 0.96 C ATOM 561 C GLY A 42 7.240 -1.583 7.261 1.00 1.09 C ATOM 562 O GLY A 42 8.442 -1.362 7.365 1.00 2.80 O ATOM 0 H GLY A 42 4.882 -2.061 8.204 1.00 0.68 H new ATOM 0 HA2 GLY A 42 7.288 -3.336 8.495 1.00 0.96 H new ATOM 0 HA3 GLY A 42 6.865 -3.648 6.823 1.00 0.96 H new ATOM 566 N GLU A 43 6.361 -0.685 6.798 1.00 1.01 N ATOM 567 CA GLU A 43 6.691 0.606 6.205 1.00 0.82 C ATOM 568 C GLU A 43 7.381 0.419 4.847 1.00 0.66 C ATOM 569 O GLU A 43 8.122 -0.538 4.638 1.00 1.00 O ATOM 570 CB GLU A 43 7.529 1.471 7.159 1.00 1.03 C ATOM 571 CG GLU A 43 7.363 2.968 6.857 1.00 1.75 C ATOM 572 CD GLU A 43 8.466 3.793 7.506 1.00 1.99 C ATOM 573 OE1 GLU A 43 8.806 3.479 8.666 1.00 2.58 O ATOM 574 OE2 GLU A 43 8.949 4.721 6.822 1.00 2.80 O ATOM 0 H GLU A 43 5.355 -0.852 6.831 1.00 1.01 H new ATOM 0 HA GLU A 43 5.759 1.144 6.032 1.00 0.82 H new ATOM 0 HB2 GLU A 43 7.231 1.272 8.188 1.00 1.03 H new ATOM 0 HB3 GLU A 43 8.580 1.196 7.072 1.00 1.03 H new ATOM 0 HG2 GLU A 43 7.375 3.126 5.779 1.00 1.75 H new ATOM 0 HG3 GLU A 43 6.392 3.308 7.218 1.00 1.75 H new ATOM 581 N GLY A 44 7.120 1.319 3.900 1.00 0.65 N ATOM 582 CA GLY A 44 7.680 1.275 2.562 1.00 0.87 C ATOM 583 C GLY A 44 7.651 2.668 1.939 1.00 0.71 C ATOM 584 O GLY A 44 7.258 3.632 2.595 1.00 0.59 O ATOM 0 H GLY A 44 6.499 2.114 4.051 1.00 0.65 H new ATOM 0 HA2 GLY A 44 8.705 0.906 2.600 1.00 0.87 H new ATOM 0 HA3 GLY A 44 7.113 0.579 1.944 1.00 0.87 H new ATOM 588 N THR A 45 7.983 2.750 0.649 1.00 0.80 N ATOM 589 CA THR A 45 7.957 3.983 -0.124 1.00 0.67 C ATOM 590 C THR A 45 6.509 4.414 -0.434 1.00 0.50 C ATOM 591 O THR A 45 5.675 3.580 -0.771 1.00 0.49 O ATOM 592 CB THR A 45 8.758 3.744 -1.412 1.00 0.75 C ATOM 593 OG1 THR A 45 9.985 3.124 -1.074 1.00 1.61 O ATOM 594 CG2 THR A 45 9.048 5.041 -2.172 1.00 1.68 C ATOM 0 H THR A 45 8.283 1.941 0.105 1.00 0.80 H new ATOM 0 HA THR A 45 8.406 4.796 0.448 1.00 0.67 H new ATOM 0 HB THR A 45 8.158 3.110 -2.065 1.00 0.75 H new ATOM 0 HG1 THR A 45 10.506 2.964 -1.888 1.00 1.61 H new ATOM 0 HG21 THR A 45 9.616 4.815 -3.074 1.00 1.68 H new ATOM 0 HG22 THR A 45 8.108 5.520 -2.446 1.00 1.68 H new ATOM 0 HG23 THR A 45 9.626 5.713 -1.538 1.00 1.68 H new ATOM 602 N PRO A 46 6.158 5.701 -0.282 1.00 0.49 N ATOM 603 CA PRO A 46 4.829 6.179 -0.633 1.00 0.52 C ATOM 604 C PRO A 46 4.675 6.232 -2.156 1.00 0.48 C ATOM 605 O PRO A 46 5.629 6.551 -2.867 1.00 0.59 O ATOM 606 CB PRO A 46 4.709 7.564 0.008 1.00 0.67 C ATOM 607 CG PRO A 46 6.157 8.064 0.045 1.00 0.67 C ATOM 608 CD PRO A 46 6.967 6.779 0.268 1.00 0.60 C ATOM 0 HA PRO A 46 4.038 5.521 -0.273 1.00 0.52 H new ATOM 0 HB2 PRO A 46 4.071 8.224 -0.579 1.00 0.67 H new ATOM 0 HB3 PRO A 46 4.277 7.508 1.007 1.00 0.67 H new ATOM 0 HG2 PRO A 46 6.436 8.559 -0.885 1.00 0.67 H new ATOM 0 HG3 PRO A 46 6.314 8.783 0.849 1.00 0.67 H new ATOM 0 HD2 PRO A 46 7.935 6.835 -0.230 1.00 0.60 H new ATOM 0 HD3 PRO A 46 7.163 6.619 1.328 1.00 0.60 H new ATOM 616 N LYS A 47 3.479 5.912 -2.664 1.00 0.50 N ATOM 617 CA LYS A 47 3.177 6.054 -4.087 1.00 0.51 C ATOM 618 C LYS A 47 3.466 7.483 -4.595 1.00 0.59 C ATOM 619 O LYS A 47 3.393 8.436 -3.817 1.00 1.07 O ATOM 620 CB LYS A 47 1.713 5.653 -4.363 1.00 0.62 C ATOM 621 CG LYS A 47 1.618 4.560 -5.438 1.00 1.26 C ATOM 622 CD LYS A 47 0.348 4.694 -6.296 1.00 0.78 C ATOM 623 CE LYS A 47 0.416 3.731 -7.487 1.00 1.72 C ATOM 624 NZ LYS A 47 1.089 4.297 -8.666 1.00 2.29 N ATOM 0 H LYS A 47 2.705 5.552 -2.106 1.00 0.50 H new ATOM 0 HA LYS A 47 3.834 5.381 -4.638 1.00 0.51 H new ATOM 0 HB2 LYS A 47 1.253 5.298 -3.441 1.00 0.62 H new ATOM 0 HB3 LYS A 47 1.150 6.529 -4.684 1.00 0.62 H new ATOM 0 HG2 LYS A 47 2.496 4.610 -6.082 1.00 1.26 H new ATOM 0 HG3 LYS A 47 1.629 3.581 -4.959 1.00 1.26 H new ATOM 0 HD2 LYS A 47 -0.533 4.477 -5.692 1.00 0.78 H new ATOM 0 HD3 LYS A 47 0.246 5.719 -6.652 1.00 0.78 H new ATOM 0 HE2 LYS A 47 0.939 2.825 -7.181 1.00 1.72 H new ATOM 0 HE3 LYS A 47 -0.596 3.437 -7.764 1.00 1.72 H new ATOM 0 HZ1 LYS A 47 1.461 3.526 -9.257 1.00 2.29 H new ATOM 0 HZ2 LYS A 47 0.409 4.859 -9.217 1.00 2.29 H new ATOM 0 HZ3 LYS A 47 1.873 4.907 -8.359 1.00 2.29 H new ATOM 638 N PRO A 48 3.770 7.668 -5.896 1.00 0.90 N ATOM 639 CA PRO A 48 3.935 8.987 -6.470 1.00 1.06 C ATOM 640 C PRO A 48 2.564 9.659 -6.571 1.00 1.62 C ATOM 641 O PRO A 48 1.537 8.986 -6.679 1.00 2.24 O ATOM 642 CB PRO A 48 4.579 8.773 -7.843 1.00 1.82 C ATOM 643 CG PRO A 48 4.148 7.367 -8.257 1.00 2.35 C ATOM 644 CD PRO A 48 3.767 6.667 -6.950 1.00 1.76 C ATOM 0 HA PRO A 48 4.564 9.640 -5.866 1.00 1.06 H new ATOM 0 HB2 PRO A 48 4.239 9.519 -8.561 1.00 1.82 H new ATOM 0 HB3 PRO A 48 5.665 8.855 -7.789 1.00 1.82 H new ATOM 0 HG2 PRO A 48 3.305 7.400 -8.947 1.00 2.35 H new ATOM 0 HG3 PRO A 48 4.956 6.841 -8.766 1.00 2.35 H new ATOM 0 HD2 PRO A 48 2.783 6.205 -7.036 1.00 1.76 H new ATOM 0 HD3 PRO A 48 4.475 5.870 -6.723 1.00 1.76 H new ATOM 652 N GLN A 49 2.557 10.991 -6.505 1.00 1.73 N ATOM 653 CA GLN A 49 1.363 11.810 -6.472 1.00 2.69 C ATOM 654 C GLN A 49 1.013 12.225 -7.908 1.00 3.25 C ATOM 655 O GLN A 49 1.840 12.842 -8.581 1.00 3.59 O ATOM 656 CB GLN A 49 1.658 13.014 -5.559 1.00 3.24 C ATOM 657 CG GLN A 49 0.401 13.544 -4.866 1.00 4.45 C ATOM 658 CD GLN A 49 -0.608 14.162 -5.832 1.00 4.82 C ATOM 659 OE1 GLN A 49 -0.240 14.849 -6.779 1.00 5.16 O ATOM 660 NE2 GLN A 49 -1.897 13.917 -5.611 1.00 5.73 N ATOM 0 H GLN A 49 3.416 11.540 -6.472 1.00 1.73 H new ATOM 0 HA GLN A 49 0.500 11.277 -6.072 1.00 2.69 H new ATOM 0 HB2 GLN A 49 2.390 12.724 -4.805 1.00 3.24 H new ATOM 0 HB3 GLN A 49 2.108 13.812 -6.149 1.00 3.24 H new ATOM 0 HG2 GLN A 49 -0.078 12.728 -4.324 1.00 4.45 H new ATOM 0 HG3 GLN A 49 0.690 14.291 -4.127 1.00 4.45 H new ATOM 0 HE21 GLN A 49 -2.178 13.342 -4.816 1.00 5.73 H new ATOM 0 HE22 GLN A 49 -2.604 14.304 -6.236 1.00 5.73 H new ATOM 669 N SER A 50 -0.200 11.886 -8.366 1.00 3.67 N ATOM 670 CA SER A 50 -0.660 12.021 -9.749 1.00 4.30 C ATOM 671 C SER A 50 -0.019 10.950 -10.628 1.00 3.66 C ATOM 672 O SER A 50 1.090 10.498 -10.347 1.00 3.83 O ATOM 673 CB SER A 50 -0.438 13.437 -10.295 1.00 5.27 C ATOM 674 OG SER A 50 -1.221 13.652 -11.453 1.00 5.51 O ATOM 0 H SER A 50 -0.916 11.494 -7.754 1.00 3.67 H new ATOM 0 HA SER A 50 -1.738 11.862 -9.765 1.00 4.30 H new ATOM 0 HB2 SER A 50 -0.697 14.171 -9.532 1.00 5.27 H new ATOM 0 HB3 SER A 50 0.617 13.581 -10.531 1.00 5.27 H new ATOM 0 HG SER A 50 -1.068 14.561 -11.787 1.00 5.51 H new ATOM 680 N HIS A 51 -0.735 10.571 -11.691 1.00 4.18 N ATOM 681 CA HIS A 51 -0.313 9.566 -12.656 1.00 4.85 C ATOM 682 C HIS A 51 0.050 8.252 -11.937 1.00 6.04 C ATOM 683 O HIS A 51 1.136 7.709 -12.155 1.00 6.53 O ATOM 684 CB HIS A 51 0.781 10.164 -13.554 1.00 4.85 C ATOM 685 CG HIS A 51 1.124 9.320 -14.755 1.00 5.62 C ATOM 686 ND1 HIS A 51 1.707 8.080 -14.700 1.00 6.69 N ATOM 687 CD2 HIS A 51 0.996 9.659 -16.075 1.00 6.27 C ATOM 688 CE1 HIS A 51 1.928 7.674 -15.962 1.00 7.75 C ATOM 689 NE2 HIS A 51 1.516 8.607 -16.838 1.00 7.57 N ATOM 0 H HIS A 51 -1.649 10.970 -11.905 1.00 4.18 H new ATOM 0 HA HIS A 51 -1.124 9.286 -13.328 1.00 4.85 H new ATOM 0 HB2 HIS A 51 0.458 11.147 -13.895 1.00 4.85 H new ATOM 0 HB3 HIS A 51 1.682 10.313 -12.959 1.00 4.85 H new ATOM 0 HD1 HIS A 51 1.933 7.559 -13.853 1.00 6.69 H new ATOM 0 HD2 HIS A 51 0.570 10.574 -16.459 1.00 6.27 H new ATOM 0 HE1 HIS A 51 2.375 6.729 -16.235 1.00 7.75 H new TER 697 HIS A 51