USER MOD reduce.3.24.130724 H: found=0, std=0, add=333, rem=0, adj=14 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 5 GLN :FLIP amide:sc= -4.3! C(o=-10!,f=-6.5!) USER MOD Set 1.2: A 15 GLN : amide:sc= -2.22! C(o=-6.5!,f=-6.6!) USER MOD Single : A 8 THR OG1 : rot 9:sc= 0.12 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 62:sc= 0.359 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 1.17 K(o=1.2,f=-0.011) USER MOD Single : A 19 TYR OH : rot -23:sc= -0.362 USER MOD Single : A 21 ASN : amide:sc= -3.82! C(o=-3.8!,f=-12!) USER MOD Single : B 5 HIS : no HE2:sc= -5! C(o=-5!,f=-7.4!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HE2:sc= -0.951 K(o=-0.95,f=-3.2) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 25 TYR OH : rot -161:sc= 0.677 USER MOD Single : B 26 THR OG1 : rot -57:sc= 1.14 USER MOD Single : B 28 LYS NZ :NH3+ -160:sc= -4.98! (180deg=-6.62!) USER MOD Single : B 29 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 5.062 -3.230 -8.281 1.00 1.76 N ATOM 11 CA ILE A 2 4.222 -2.496 -7.256 1.00 1.70 C ATOM 12 C ILE A 2 4.269 -3.128 -5.819 1.00 1.34 C ATOM 13 O ILE A 2 4.441 -2.469 -4.805 1.00 0.94 O ATOM 14 CB ILE A 2 2.781 -2.447 -7.874 1.00 2.05 C ATOM 15 CG1 ILE A 2 1.921 -1.431 -7.119 1.00 2.29 C ATOM 16 CG2 ILE A 2 2.061 -3.811 -7.784 1.00 1.75 C ATOM 17 CD1 ILE A 2 2.377 0.017 -7.431 1.00 3.60 C ATOM 0 HA ILE A 2 4.613 -1.495 -7.074 1.00 1.70 H new ATOM 0 HB ILE A 2 2.902 -2.170 -8.921 1.00 2.05 H new ATOM 0 HG12 ILE A 2 0.875 -1.555 -7.398 1.00 2.29 H new ATOM 0 HG13 ILE A 2 1.989 -1.615 -6.047 1.00 2.29 H new ATOM 0 HG21 ILE A 2 1.067 -3.728 -8.224 1.00 1.75 H new ATOM 0 HG22 ILE A 2 2.636 -4.562 -8.325 1.00 1.75 H new ATOM 0 HG23 ILE A 2 1.971 -4.107 -6.739 1.00 1.75 H new ATOM 0 HD11 ILE A 2 1.751 0.722 -6.883 1.00 3.60 H new ATOM 0 HD12 ILE A 2 3.417 0.144 -7.129 1.00 3.60 H new ATOM 0 HD13 ILE A 2 2.284 0.205 -8.501 1.00 3.60 H new ATOM 29 N VAL A 3 4.124 -4.418 -5.765 1.00 1.55 N ATOM 30 CA VAL A 3 4.156 -5.121 -4.472 1.00 1.40 C ATOM 31 C VAL A 3 5.462 -4.838 -3.721 1.00 0.95 C ATOM 32 O VAL A 3 5.441 -4.245 -2.654 1.00 0.70 O ATOM 33 CB VAL A 3 3.892 -6.595 -4.864 1.00 1.95 C ATOM 34 CG1 VAL A 3 2.558 -6.774 -5.594 1.00 2.79 C ATOM 35 CG2 VAL A 3 4.967 -7.277 -5.720 1.00 3.42 C ATOM 0 H VAL A 3 3.983 -5.018 -6.577 1.00 1.55 H new ATOM 0 HA VAL A 3 3.411 -4.793 -3.747 1.00 1.40 H new ATOM 0 HB VAL A 3 3.892 -7.083 -3.889 1.00 1.95 H new ATOM 0 HG11 VAL A 3 2.420 -7.825 -5.847 1.00 2.79 H new ATOM 0 HG12 VAL A 3 1.743 -6.446 -4.948 1.00 2.79 H new ATOM 0 HG13 VAL A 3 2.560 -6.178 -6.507 1.00 2.79 H new ATOM 0 HG21 VAL A 3 4.668 -8.304 -5.929 1.00 3.42 H new ATOM 0 HG22 VAL A 3 5.083 -6.735 -6.659 1.00 3.42 H new ATOM 0 HG23 VAL A 3 5.915 -7.277 -5.182 1.00 3.42 H new ATOM 45 N GLU A 4 6.581 -5.241 -4.253 1.00 1.00 N ATOM 46 CA GLU A 4 7.865 -4.964 -3.555 1.00 0.72 C ATOM 47 C GLU A 4 7.903 -3.428 -3.273 1.00 0.62 C ATOM 48 O GLU A 4 8.401 -2.969 -2.261 1.00 0.60 O ATOM 49 CB GLU A 4 9.065 -5.369 -4.444 1.00 1.12 C ATOM 50 CG GLU A 4 8.830 -6.710 -5.223 1.00 0.72 C ATOM 51 CD GLU A 4 8.465 -6.444 -6.654 1.00 0.90 C ATOM 52 OE1 GLU A 4 7.377 -5.972 -6.915 1.00 0.40 O ATOM 53 OE2 GLU A 4 9.290 -6.691 -7.503 1.00 2.11 O ATOM 0 H GLU A 4 6.662 -5.747 -5.135 1.00 1.00 H new ATOM 0 HA GLU A 4 7.933 -5.537 -2.630 1.00 0.72 H new ATOM 0 HB2 GLU A 4 9.265 -4.571 -5.159 1.00 1.12 H new ATOM 0 HB3 GLU A 4 9.954 -5.469 -3.821 1.00 1.12 H new ATOM 0 HG2 GLU A 4 9.731 -7.321 -5.182 1.00 0.72 H new ATOM 0 HG3 GLU A 4 8.036 -7.280 -4.741 1.00 0.72 H new ATOM 60 N GLN A 5 7.367 -2.669 -4.212 1.00 0.72 N ATOM 61 CA GLN A 5 7.306 -1.167 -4.110 1.00 0.69 C ATOM 62 C GLN A 5 6.834 -0.797 -2.686 1.00 0.49 C ATOM 63 O GLN A 5 7.522 -0.126 -1.945 1.00 0.59 O ATOM 64 CB GLN A 5 6.349 -0.675 -5.243 1.00 0.68 C ATOM 65 CG GLN A 5 6.876 0.636 -5.902 1.00 0.89 C ATOM 66 CD GLN A 5 6.797 1.818 -4.976 1.00 1.44 C ATOM 67 OE1 GLN A 5 6.103 1.744 -3.901 1.00 1.89 O flip ATOM 68 NE2 GLN A 5 7.368 2.850 -5.226 1.00 2.05 N flip ATOM 0 H GLN A 5 6.958 -3.042 -5.069 1.00 0.72 H new ATOM 0 HA GLN A 5 8.271 -0.680 -4.252 1.00 0.69 H new ATOM 0 HB2 GLN A 5 6.251 -1.452 -6.002 1.00 0.68 H new ATOM 0 HB3 GLN A 5 5.354 -0.503 -4.832 1.00 0.68 H new ATOM 0 HG2 GLN A 5 7.910 0.492 -6.214 1.00 0.89 H new ATOM 0 HG3 GLN A 5 6.298 0.844 -6.802 1.00 0.89 H new ATOM 0 HE21 GLN A 5 7.926 2.931 -6.076 1.00 2.05 H new ATOM 0 HE22 GLN A 5 7.293 3.642 -4.587 1.00 2.05 H new ATOM 77 N CYS A 6 5.673 -1.253 -2.316 1.00 0.33 N ATOM 78 CA CYS A 6 5.198 -0.909 -0.918 1.00 0.27 C ATOM 79 C CYS A 6 5.729 -1.828 0.171 1.00 0.42 C ATOM 80 O CYS A 6 5.950 -1.371 1.282 1.00 0.38 O ATOM 81 CB CYS A 6 3.666 -0.884 -0.980 1.00 0.36 C ATOM 82 SG CYS A 6 3.017 0.619 -1.742 1.00 1.05 S ATOM 0 H CYS A 6 5.045 -1.825 -2.880 1.00 0.33 H new ATOM 0 HA CYS A 6 5.599 0.061 -0.625 1.00 0.27 H new ATOM 0 HB2 CYS A 6 3.316 -1.750 -1.542 1.00 0.36 H new ATOM 0 HB3 CYS A 6 3.265 -0.976 0.029 1.00 0.36 H new ATOM 87 N CYS A 7 5.925 -3.082 -0.107 1.00 0.65 N ATOM 88 CA CYS A 7 6.462 -3.964 0.953 1.00 0.83 C ATOM 89 C CYS A 7 7.777 -3.309 1.469 1.00 0.94 C ATOM 90 O CYS A 7 7.879 -2.962 2.629 1.00 1.44 O ATOM 91 CB CYS A 7 6.673 -5.341 0.322 1.00 0.72 C ATOM 92 SG CYS A 7 7.431 -6.623 1.351 1.00 0.49 S ATOM 0 H CYS A 7 5.740 -3.527 -1.006 1.00 0.65 H new ATOM 0 HA CYS A 7 5.798 -4.089 1.808 1.00 0.83 H new ATOM 0 HB2 CYS A 7 5.704 -5.709 -0.015 1.00 0.72 H new ATOM 0 HB3 CYS A 7 7.292 -5.213 -0.566 1.00 0.72 H new ATOM 97 N THR A 8 8.715 -3.130 0.574 1.00 0.75 N ATOM 98 CA THR A 8 10.053 -2.506 0.920 1.00 1.17 C ATOM 99 C THR A 8 10.421 -1.191 0.206 1.00 0.97 C ATOM 100 O THR A 8 11.137 -0.392 0.762 1.00 1.17 O ATOM 101 CB THR A 8 11.216 -3.472 0.630 1.00 1.49 C ATOM 102 OG1 THR A 8 10.995 -4.620 1.424 1.00 1.87 O ATOM 103 CG2 THR A 8 12.496 -2.992 1.298 1.00 2.28 C ATOM 0 H THR A 8 8.618 -3.392 -0.407 1.00 0.75 H new ATOM 0 HA THR A 8 9.918 -2.283 1.978 1.00 1.17 H new ATOM 0 HB THR A 8 11.280 -3.591 -0.452 1.00 1.49 H new ATOM 0 HG1 THR A 8 10.105 -4.569 1.832 1.00 1.87 H new ATOM 0 HG21 THR A 8 13.304 -3.690 1.079 1.00 2.28 H new ATOM 0 HG22 THR A 8 12.757 -2.004 0.918 1.00 2.28 H new ATOM 0 HG23 THR A 8 12.345 -2.937 2.376 1.00 2.28 H new ATOM 111 N SER A 9 9.990 -0.887 -0.979 1.00 0.63 N ATOM 112 CA SER A 9 10.431 0.426 -1.570 1.00 0.46 C ATOM 113 C SER A 9 9.665 1.712 -1.198 1.00 0.50 C ATOM 114 O SER A 9 8.966 2.285 -2.005 1.00 1.11 O ATOM 115 CB SER A 9 10.415 0.391 -3.080 1.00 0.18 C ATOM 116 OG SER A 9 10.974 -0.879 -3.421 1.00 0.43 O ATOM 0 H SER A 9 9.373 -1.458 -1.557 1.00 0.63 H new ATOM 0 HA SER A 9 11.420 0.502 -1.118 1.00 0.46 H new ATOM 0 HB2 SER A 9 9.401 0.494 -3.467 1.00 0.18 H new ATOM 0 HB3 SER A 9 11.002 1.207 -3.501 1.00 0.18 H new ATOM 0 HG SER A 9 10.995 -0.976 -4.396 1.00 0.43 H new ATOM 122 N ILE A 10 9.814 2.153 0.017 1.00 0.68 N ATOM 123 CA ILE A 10 9.109 3.416 0.483 1.00 0.64 C ATOM 124 C ILE A 10 7.689 3.758 -0.158 1.00 0.59 C ATOM 125 O ILE A 10 7.291 4.856 -0.495 1.00 1.38 O ATOM 126 CB ILE A 10 10.272 4.442 0.268 1.00 0.51 C ATOM 127 CG1 ILE A 10 10.793 5.012 1.599 1.00 0.96 C ATOM 128 CG2 ILE A 10 9.898 5.581 -0.617 1.00 0.77 C ATOM 129 CD1 ILE A 10 11.296 3.884 2.537 1.00 1.19 C ATOM 0 H ILE A 10 10.394 1.702 0.725 1.00 0.68 H new ATOM 0 HA ILE A 10 8.727 3.369 1.503 1.00 0.64 H new ATOM 0 HB ILE A 10 11.058 3.867 -0.222 1.00 0.51 H new ATOM 0 HG12 ILE A 10 11.604 5.714 1.404 1.00 0.96 H new ATOM 0 HG13 ILE A 10 9.999 5.572 2.093 1.00 0.96 H new ATOM 0 HG21 ILE A 10 10.749 6.254 -0.724 1.00 0.77 H new ATOM 0 HG22 ILE A 10 9.611 5.201 -1.597 1.00 0.77 H new ATOM 0 HG23 ILE A 10 9.060 6.123 -0.178 1.00 0.77 H new ATOM 0 HD11 ILE A 10 11.657 4.320 3.469 1.00 1.19 H new ATOM 0 HD12 ILE A 10 10.477 3.197 2.751 1.00 1.19 H new ATOM 0 HD13 ILE A 10 12.107 3.342 2.051 1.00 1.19 H new ATOM 141 N CYS A 11 6.931 2.700 -0.277 1.00 0.42 N ATOM 142 CA CYS A 11 5.532 2.705 -0.846 1.00 0.69 C ATOM 143 C CYS A 11 4.984 4.026 -1.432 1.00 1.36 C ATOM 144 O CYS A 11 5.063 4.200 -2.624 1.00 3.03 O ATOM 145 CB CYS A 11 4.622 2.211 0.261 1.00 0.43 C ATOM 146 SG CYS A 11 2.896 1.876 -0.166 1.00 0.60 S ATOM 0 H CYS A 11 7.239 1.772 0.014 1.00 0.42 H new ATOM 0 HA CYS A 11 5.567 2.067 -1.729 1.00 0.69 H new ATOM 0 HB2 CYS A 11 5.052 1.295 0.667 1.00 0.43 H new ATOM 0 HB3 CYS A 11 4.633 2.951 1.061 1.00 0.43 H new ATOM 151 N SER A 12 4.457 4.877 -0.592 1.00 0.61 N ATOM 152 CA SER A 12 3.862 6.230 -0.913 1.00 1.09 C ATOM 153 C SER A 12 2.338 6.296 -1.091 1.00 0.75 C ATOM 154 O SER A 12 1.723 5.466 -1.724 1.00 0.71 O ATOM 155 CB SER A 12 4.496 6.845 -2.195 1.00 1.91 C ATOM 156 OG SER A 12 5.801 7.167 -1.724 1.00 2.79 O ATOM 0 H SER A 12 4.409 4.670 0.406 1.00 0.61 H new ATOM 0 HA SER A 12 4.100 6.796 -0.012 1.00 1.09 H new ATOM 0 HB2 SER A 12 4.519 6.137 -3.024 1.00 1.91 H new ATOM 0 HB3 SER A 12 3.954 7.725 -2.542 1.00 1.91 H new ATOM 0 HG SER A 12 6.258 6.347 -1.442 1.00 2.79 H new ATOM 162 N LEU A 13 1.726 7.295 -0.516 1.00 0.56 N ATOM 163 CA LEU A 13 0.235 7.483 -0.619 1.00 0.49 C ATOM 164 C LEU A 13 -0.192 7.271 -2.092 1.00 0.28 C ATOM 165 O LEU A 13 -0.965 6.400 -2.435 1.00 0.37 O ATOM 166 CB LEU A 13 -0.085 8.921 -0.092 1.00 0.53 C ATOM 167 CG LEU A 13 0.038 9.072 1.461 1.00 1.31 C ATOM 168 CD1 LEU A 13 -0.977 8.159 2.147 1.00 2.68 C ATOM 169 CD2 LEU A 13 1.425 8.700 1.983 1.00 2.73 C ATOM 0 H LEU A 13 2.201 8.010 0.035 1.00 0.56 H new ATOM 0 HA LEU A 13 -0.323 6.763 -0.021 1.00 0.49 H new ATOM 0 HB2 LEU A 13 0.590 9.631 -0.570 1.00 0.53 H new ATOM 0 HB3 LEU A 13 -1.097 9.191 -0.394 1.00 0.53 H new ATOM 0 HG LEU A 13 -0.147 10.122 1.687 1.00 1.31 H new ATOM 0 HD11 LEU A 13 -0.890 8.266 3.228 1.00 2.68 H new ATOM 0 HD12 LEU A 13 -1.984 8.436 1.835 1.00 2.68 H new ATOM 0 HD13 LEU A 13 -0.782 7.124 1.868 1.00 2.68 H new ATOM 0 HD21 LEU A 13 1.452 8.824 3.066 1.00 2.73 H new ATOM 0 HD22 LEU A 13 1.642 7.662 1.731 1.00 2.73 H new ATOM 0 HD23 LEU A 13 2.172 9.348 1.525 1.00 2.73 H new ATOM 181 N TYR A 14 0.367 8.099 -2.925 1.00 0.09 N ATOM 182 CA TYR A 14 0.103 8.057 -4.405 1.00 0.29 C ATOM 183 C TYR A 14 0.121 6.580 -4.865 1.00 0.29 C ATOM 184 O TYR A 14 -0.619 6.161 -5.727 1.00 0.35 O ATOM 185 CB TYR A 14 1.208 8.931 -5.081 1.00 0.54 C ATOM 186 CG TYR A 14 1.428 10.181 -4.213 1.00 1.02 C ATOM 187 CD1 TYR A 14 0.347 10.901 -3.743 1.00 1.84 C ATOM 188 CD2 TYR A 14 2.701 10.591 -3.872 1.00 0.96 C ATOM 189 CE1 TYR A 14 0.537 12.009 -2.947 1.00 2.39 C ATOM 190 CE2 TYR A 14 2.880 11.706 -3.072 1.00 1.57 C ATOM 191 CZ TYR A 14 1.803 12.413 -2.610 1.00 2.22 C ATOM 192 OH TYR A 14 2.003 13.511 -1.812 1.00 2.83 O ATOM 0 H TYR A 14 1.019 8.830 -2.640 1.00 0.09 H new ATOM 0 HA TYR A 14 -0.872 8.458 -4.682 1.00 0.29 H new ATOM 0 HB2 TYR A 14 2.135 8.366 -5.176 1.00 0.54 H new ATOM 0 HB3 TYR A 14 0.904 9.216 -6.088 1.00 0.54 H new ATOM 0 HD1 TYR A 14 -0.655 10.593 -4.002 1.00 1.84 H new ATOM 0 HD2 TYR A 14 3.559 10.041 -4.230 1.00 0.96 H new ATOM 0 HE1 TYR A 14 -0.317 12.563 -2.586 1.00 2.39 H new ATOM 0 HE2 TYR A 14 3.879 12.021 -2.810 1.00 1.57 H new ATOM 0 HH TYR A 14 2.964 13.647 -1.678 1.00 2.83 H new ATOM 202 N GLN A 15 0.997 5.817 -4.263 1.00 0.33 N ATOM 203 CA GLN A 15 1.125 4.362 -4.590 1.00 0.50 C ATOM 204 C GLN A 15 -0.241 3.786 -4.144 1.00 0.41 C ATOM 205 O GLN A 15 -1.016 3.329 -4.963 1.00 0.39 O ATOM 206 CB GLN A 15 2.292 3.804 -3.763 1.00 0.63 C ATOM 207 CG GLN A 15 2.954 2.595 -4.444 1.00 0.87 C ATOM 208 CD GLN A 15 3.826 3.059 -5.589 1.00 1.47 C ATOM 209 OE1 GLN A 15 3.628 2.757 -6.739 1.00 2.26 O ATOM 210 NE2 GLN A 15 4.824 3.812 -5.323 1.00 1.31 N ATOM 0 H GLN A 15 1.642 6.146 -3.545 1.00 0.33 H new ATOM 0 HA GLN A 15 1.332 4.126 -5.634 1.00 0.50 H new ATOM 0 HB2 GLN A 15 3.035 4.587 -3.611 1.00 0.63 H new ATOM 0 HB3 GLN A 15 1.931 3.512 -2.777 1.00 0.63 H new ATOM 0 HG2 GLN A 15 3.553 2.043 -3.720 1.00 0.87 H new ATOM 0 HG3 GLN A 15 2.189 1.911 -4.812 1.00 0.87 H new ATOM 0 HE21 GLN A 15 5.015 4.083 -4.359 1.00 1.31 H new ATOM 0 HE22 GLN A 15 5.429 4.141 -6.075 1.00 1.31 H new ATOM 219 N LEU A 16 -0.496 3.824 -2.852 1.00 0.41 N ATOM 220 CA LEU A 16 -1.790 3.314 -2.304 1.00 0.43 C ATOM 221 C LEU A 16 -2.957 3.621 -3.269 1.00 0.32 C ATOM 222 O LEU A 16 -3.762 2.765 -3.562 1.00 0.31 O ATOM 223 CB LEU A 16 -2.024 3.965 -0.903 1.00 0.50 C ATOM 224 CG LEU A 16 -1.132 3.323 0.177 1.00 0.66 C ATOM 225 CD1 LEU A 16 0.328 3.706 0.079 1.00 1.80 C ATOM 226 CD2 LEU A 16 -1.623 3.793 1.539 1.00 0.66 C ATOM 0 H LEU A 16 0.147 4.191 -2.151 1.00 0.41 H new ATOM 0 HA LEU A 16 -1.745 2.230 -2.197 1.00 0.43 H new ATOM 0 HB2 LEU A 16 -1.817 5.034 -0.959 1.00 0.50 H new ATOM 0 HB3 LEU A 16 -3.072 3.858 -0.622 1.00 0.50 H new ATOM 0 HG LEU A 16 -1.202 2.245 0.035 1.00 0.66 H new ATOM 0 HD11 LEU A 16 0.888 3.213 0.874 1.00 1.80 H new ATOM 0 HD12 LEU A 16 0.722 3.395 -0.889 1.00 1.80 H new ATOM 0 HD13 LEU A 16 0.428 4.787 0.181 1.00 1.80 H new ATOM 0 HD21 LEU A 16 -1.006 3.351 2.321 1.00 0.66 H new ATOM 0 HD22 LEU A 16 -1.556 4.880 1.595 1.00 0.66 H new ATOM 0 HD23 LEU A 16 -2.660 3.486 1.678 1.00 0.66 H new ATOM 238 N GLU A 17 -3.000 4.835 -3.721 1.00 0.30 N ATOM 239 CA GLU A 17 -4.035 5.327 -4.674 1.00 0.25 C ATOM 240 C GLU A 17 -3.975 4.551 -6.040 1.00 0.25 C ATOM 241 O GLU A 17 -4.915 3.916 -6.475 1.00 0.27 O ATOM 242 CB GLU A 17 -3.762 6.848 -4.847 1.00 0.24 C ATOM 243 CG GLU A 17 -3.824 7.625 -3.467 1.00 0.46 C ATOM 244 CD GLU A 17 -3.049 8.946 -3.504 1.00 0.90 C ATOM 245 OE1 GLU A 17 -3.211 9.660 -4.474 1.00 0.97 O ATOM 246 OE2 GLU A 17 -2.326 9.177 -2.552 1.00 2.21 O ATOM 0 H GLU A 17 -2.322 5.549 -3.455 1.00 0.30 H new ATOM 0 HA GLU A 17 -5.043 5.156 -4.296 1.00 0.25 H new ATOM 0 HB2 GLU A 17 -2.781 6.991 -5.299 1.00 0.24 H new ATOM 0 HB3 GLU A 17 -4.494 7.272 -5.534 1.00 0.24 H new ATOM 0 HG2 GLU A 17 -4.865 7.825 -3.212 1.00 0.46 H new ATOM 0 HG3 GLU A 17 -3.419 6.991 -2.678 1.00 0.46 H new ATOM 253 N ASN A 18 -2.837 4.633 -6.676 1.00 0.23 N ATOM 254 CA ASN A 18 -2.527 3.970 -8.005 1.00 0.24 C ATOM 255 C ASN A 18 -2.418 2.438 -7.964 1.00 0.38 C ATOM 256 O ASN A 18 -2.298 1.762 -8.965 1.00 0.56 O ATOM 257 CB ASN A 18 -1.195 4.496 -8.492 1.00 0.24 C ATOM 258 CG ASN A 18 -1.352 5.889 -9.066 1.00 0.82 C ATOM 259 OD1 ASN A 18 -1.567 6.095 -10.233 1.00 1.61 O ATOM 260 ND2 ASN A 18 -1.270 6.916 -8.310 1.00 1.21 N ATOM 0 H ASN A 18 -2.049 5.168 -6.310 1.00 0.23 H new ATOM 0 HA ASN A 18 -3.367 4.209 -8.658 1.00 0.24 H new ATOM 0 HB2 ASN A 18 -0.481 4.514 -7.668 1.00 0.24 H new ATOM 0 HB3 ASN A 18 -0.789 3.827 -9.251 1.00 0.24 H new ATOM 0 HD21 ASN A 18 -1.385 7.850 -8.704 1.00 1.21 H new ATOM 0 HD22 ASN A 18 -1.089 6.802 -7.313 1.00 1.21 H new ATOM 267 N TYR A 19 -2.468 1.961 -6.772 1.00 0.38 N ATOM 268 CA TYR A 19 -2.358 0.525 -6.473 1.00 0.50 C ATOM 269 C TYR A 19 -3.753 0.032 -6.088 1.00 0.91 C ATOM 270 O TYR A 19 -4.311 -0.790 -6.778 1.00 2.08 O ATOM 271 CB TYR A 19 -1.258 0.577 -5.388 1.00 0.18 C ATOM 272 CG TYR A 19 -0.615 -0.731 -5.026 1.00 1.04 C ATOM 273 CD1 TYR A 19 -1.089 -1.922 -5.501 1.00 2.49 C ATOM 274 CD2 TYR A 19 0.483 -0.708 -4.198 1.00 1.30 C ATOM 275 CE1 TYR A 19 -0.478 -3.095 -5.158 1.00 3.41 C ATOM 276 CE2 TYR A 19 1.092 -1.886 -3.857 1.00 2.12 C ATOM 277 CZ TYR A 19 0.617 -3.086 -4.331 1.00 3.06 C ATOM 278 OH TYR A 19 1.241 -4.251 -3.971 1.00 4.04 O ATOM 0 H TYR A 19 -2.588 2.543 -5.943 1.00 0.38 H new ATOM 0 HA TYR A 19 -2.073 -0.186 -7.249 1.00 0.50 H new ATOM 0 HB2 TYR A 19 -0.478 1.260 -5.725 1.00 0.18 H new ATOM 0 HB3 TYR A 19 -1.690 1.007 -4.484 1.00 0.18 H new ATOM 0 HD1 TYR A 19 -1.951 -1.936 -6.151 1.00 2.49 H new ATOM 0 HD2 TYR A 19 0.861 0.230 -3.820 1.00 1.30 H new ATOM 0 HE1 TYR A 19 -0.858 -4.032 -5.539 1.00 3.41 H new ATOM 0 HE2 TYR A 19 1.955 -1.872 -3.208 1.00 2.12 H new ATOM 0 HH TYR A 19 0.614 -4.999 -4.061 1.00 4.04 H new ATOM 288 N CYS A 20 -4.223 0.620 -5.025 1.00 0.56 N ATOM 289 CA CYS A 20 -5.556 0.348 -4.403 1.00 0.54 C ATOM 290 C CYS A 20 -6.178 -1.055 -4.662 1.00 1.22 C ATOM 291 O CYS A 20 -5.455 -1.997 -4.890 1.00 1.72 O ATOM 292 CB CYS A 20 -6.420 1.458 -4.924 1.00 0.90 C ATOM 293 SG CYS A 20 -7.972 1.723 -4.056 1.00 1.02 S ATOM 0 H CYS A 20 -3.695 1.334 -4.524 1.00 0.56 H new ATOM 0 HA CYS A 20 -5.457 0.324 -3.318 1.00 0.54 H new ATOM 0 HB2 CYS A 20 -5.846 2.384 -4.892 1.00 0.90 H new ATOM 0 HB3 CYS A 20 -6.642 1.257 -5.972 1.00 0.90 H new ATOM 298 N ASN A 21 -7.485 -1.102 -4.579 1.00 1.23 N ATOM 299 CA ASN A 21 -8.303 -2.331 -4.809 1.00 1.81 C ATOM 300 C ASN A 21 -7.633 -3.715 -5.140 1.00 2.07 C ATOM 301 O ASN A 21 -7.592 -4.566 -4.265 1.00 2.53 O ATOM 302 CB ASN A 21 -9.287 -1.935 -5.928 1.00 1.92 C ATOM 303 CG ASN A 21 -8.558 -1.133 -6.995 1.00 1.66 C ATOM 304 OD1 ASN A 21 -9.155 -0.360 -7.720 1.00 1.65 O ATOM 305 ND2 ASN A 21 -7.292 -1.243 -7.156 1.00 1.54 N ATOM 306 OXT ASN A 21 -7.198 -3.850 -6.272 1.00 2.15 O ATOM 0 H ASN A 21 -8.049 -0.285 -4.346 1.00 1.23 H new ATOM 0 HA ASN A 21 -8.721 -2.580 -3.834 1.00 1.81 H new ATOM 0 HB2 ASN A 21 -9.728 -2.828 -6.370 1.00 1.92 H new ATOM 0 HB3 ASN A 21 -10.106 -1.347 -5.514 1.00 1.92 H new ATOM 0 HD21 ASN A 21 -6.819 -0.693 -7.873 1.00 1.54 H new ATOM 0 HD22 ASN A 21 -6.757 -1.881 -6.567 1.00 1.54 H new ATOM 383 N HIS B 5 8.243 1.732 5.274 1.00 0.66 N ATOM 384 CA HIS B 5 7.802 0.544 4.465 1.00 0.41 C ATOM 385 C HIS B 5 6.539 -0.166 5.010 1.00 0.31 C ATOM 386 O HIS B 5 6.156 0.045 6.151 1.00 0.33 O ATOM 387 CB HIS B 5 8.924 -0.465 4.420 1.00 0.39 C ATOM 388 CG HIS B 5 10.220 0.238 4.175 1.00 0.76 C ATOM 389 ND1 HIS B 5 10.691 0.432 3.017 1.00 0.80 N ATOM 390 CD2 HIS B 5 11.138 0.797 5.014 1.00 1.15 C ATOM 391 CE1 HIS B 5 11.814 1.060 3.083 1.00 1.16 C ATOM 392 NE2 HIS B 5 12.140 1.313 4.326 1.00 1.39 N ATOM 0 HA HIS B 5 7.549 0.931 3.478 1.00 0.41 H new ATOM 0 HB2 HIS B 5 8.969 -1.016 5.359 1.00 0.39 H new ATOM 0 HB3 HIS B 5 8.739 -1.194 3.631 1.00 0.39 H new ATOM 0 HD1 HIS B 5 10.243 0.133 2.151 1.00 0.80 H new ATOM 0 HD2 HIS B 5 11.057 0.815 6.091 1.00 1.15 H new ATOM 0 HE1 HIS B 5 12.408 1.341 2.226 1.00 1.16 H new ATOM 400 N LEU B 6 5.911 -0.984 4.210 1.00 0.30 N ATOM 401 CA LEU B 6 4.692 -1.666 4.751 1.00 0.30 C ATOM 402 C LEU B 6 4.565 -3.215 4.759 1.00 0.48 C ATOM 403 O LEU B 6 3.659 -3.713 5.399 1.00 0.98 O ATOM 404 CB LEU B 6 3.529 -1.023 4.009 1.00 0.19 C ATOM 405 CG LEU B 6 3.484 0.505 4.181 1.00 0.02 C ATOM 406 CD1 LEU B 6 4.174 1.093 2.974 1.00 0.75 C ATOM 407 CD2 LEU B 6 2.009 0.922 4.145 1.00 0.70 C ATOM 0 H LEU B 6 6.169 -1.206 3.249 1.00 0.30 H new ATOM 0 HA LEU B 6 4.733 -1.514 5.830 1.00 0.30 H new ATOM 0 HB2 LEU B 6 3.604 -1.263 2.948 1.00 0.19 H new ATOM 0 HB3 LEU B 6 2.593 -1.452 4.368 1.00 0.19 H new ATOM 0 HG LEU B 6 3.955 0.834 5.107 1.00 0.02 H new ATOM 0 HD11 LEU B 6 4.170 2.181 3.046 1.00 0.75 H new ATOM 0 HD12 LEU B 6 5.203 0.736 2.933 1.00 0.75 H new ATOM 0 HD13 LEU B 6 3.648 0.788 2.069 1.00 0.75 H new ATOM 0 HD21 LEU B 6 1.933 2.003 4.264 1.00 0.70 H new ATOM 0 HD22 LEU B 6 1.572 0.631 3.190 1.00 0.70 H new ATOM 0 HD23 LEU B 6 1.472 0.429 4.955 1.00 0.70 H new ATOM 419 N CYS B 7 5.426 -3.928 4.083 1.00 0.64 N ATOM 420 CA CYS B 7 5.371 -5.446 4.029 1.00 0.75 C ATOM 421 C CYS B 7 4.400 -6.243 4.990 1.00 1.02 C ATOM 422 O CYS B 7 4.806 -6.791 5.995 1.00 2.17 O ATOM 423 CB CYS B 7 6.822 -5.968 4.237 1.00 0.84 C ATOM 424 SG CYS B 7 8.093 -5.650 2.989 1.00 1.50 S ATOM 0 H CYS B 7 6.192 -3.523 3.546 1.00 0.64 H new ATOM 0 HA CYS B 7 4.926 -5.646 3.054 1.00 0.75 H new ATOM 0 HB2 CYS B 7 7.183 -5.553 5.178 1.00 0.84 H new ATOM 0 HB3 CYS B 7 6.761 -7.048 4.368 1.00 0.84 H new ATOM 429 N GLY B 8 3.129 -6.294 4.671 1.00 0.21 N ATOM 430 CA GLY B 8 2.121 -7.042 5.541 1.00 0.32 C ATOM 431 C GLY B 8 0.964 -6.160 6.020 1.00 0.28 C ATOM 432 O GLY B 8 0.564 -5.265 5.298 1.00 0.42 O ATOM 0 H GLY B 8 2.729 -5.852 3.843 1.00 0.21 H new ATOM 0 HA2 GLY B 8 1.718 -7.883 4.977 1.00 0.32 H new ATOM 0 HA3 GLY B 8 2.636 -7.456 6.408 1.00 0.32 H new ATOM 436 N SER B 9 0.437 -6.437 7.193 1.00 0.17 N ATOM 437 CA SER B 9 -0.714 -5.623 7.779 1.00 0.22 C ATOM 438 C SER B 9 -0.606 -4.161 7.402 1.00 0.19 C ATOM 439 O SER B 9 -1.463 -3.612 6.748 1.00 0.28 O ATOM 440 CB SER B 9 -0.736 -5.653 9.309 1.00 0.39 C ATOM 441 OG SER B 9 -0.823 -7.045 9.603 1.00 0.65 O ATOM 0 H SER B 9 0.752 -7.203 7.788 1.00 0.17 H new ATOM 0 HA SER B 9 -1.615 -6.082 7.372 1.00 0.22 H new ATOM 0 HB2 SER B 9 0.163 -5.206 9.734 1.00 0.39 H new ATOM 0 HB3 SER B 9 -1.586 -5.102 9.711 1.00 0.39 H new ATOM 0 HG SER B 9 -0.842 -7.174 10.574 1.00 0.65 H new ATOM 447 N HIS B 10 0.481 -3.581 7.845 1.00 0.11 N ATOM 448 CA HIS B 10 0.761 -2.146 7.567 1.00 0.18 C ATOM 449 C HIS B 10 0.348 -1.836 6.113 1.00 0.14 C ATOM 450 O HIS B 10 -0.511 -1.023 5.855 1.00 0.17 O ATOM 451 CB HIS B 10 2.292 -1.891 7.800 1.00 0.28 C ATOM 452 CG HIS B 10 2.575 -0.393 7.739 1.00 0.83 C ATOM 453 ND1 HIS B 10 3.724 0.168 7.571 1.00 0.91 N ATOM 454 CD2 HIS B 10 1.698 0.660 7.858 1.00 1.60 C ATOM 455 CE1 HIS B 10 3.587 1.458 7.586 1.00 1.55 C ATOM 456 NE2 HIS B 10 2.338 1.811 7.760 1.00 2.04 N ATOM 0 H HIS B 10 1.197 -4.053 8.397 1.00 0.11 H new ATOM 0 HA HIS B 10 0.194 -1.491 8.229 1.00 0.18 H new ATOM 0 HB2 HIS B 10 2.594 -2.290 8.768 1.00 0.28 H new ATOM 0 HB3 HIS B 10 2.878 -2.413 7.043 1.00 0.28 H new ATOM 0 HD1 HIS B 10 4.607 -0.327 7.445 1.00 0.91 H new ATOM 0 HD2 HIS B 10 0.634 0.559 8.010 1.00 1.60 H new ATOM 0 HE1 HIS B 10 4.403 2.156 7.469 1.00 1.55 H new ATOM 464 N LEU B 11 0.990 -2.531 5.218 1.00 0.28 N ATOM 465 CA LEU B 11 0.740 -2.382 3.750 1.00 0.29 C ATOM 466 C LEU B 11 -0.732 -2.449 3.362 1.00 0.32 C ATOM 467 O LEU B 11 -1.323 -1.490 2.898 1.00 0.38 O ATOM 468 CB LEU B 11 1.614 -3.507 3.066 1.00 0.27 C ATOM 469 CG LEU B 11 1.816 -3.198 1.606 1.00 0.43 C ATOM 470 CD1 LEU B 11 3.130 -3.806 1.168 1.00 0.67 C ATOM 471 CD2 LEU B 11 0.763 -3.934 0.790 1.00 0.64 C ATOM 0 H LEU B 11 1.704 -3.222 5.448 1.00 0.28 H new ATOM 0 HA LEU B 11 1.026 -1.387 3.409 1.00 0.29 H new ATOM 0 HB2 LEU B 11 2.580 -3.581 3.566 1.00 0.27 H new ATOM 0 HB3 LEU B 11 1.124 -4.474 3.175 1.00 0.27 H new ATOM 0 HG LEU B 11 1.774 -2.118 1.464 1.00 0.43 H new ATOM 0 HD11 LEU B 11 3.295 -3.593 0.112 1.00 0.67 H new ATOM 0 HD12 LEU B 11 3.942 -3.379 1.756 1.00 0.67 H new ATOM 0 HD13 LEU B 11 3.100 -4.885 1.320 1.00 0.67 H new ATOM 0 HD21 LEU B 11 0.904 -3.714 -0.268 1.00 0.64 H new ATOM 0 HD22 LEU B 11 0.860 -5.007 0.954 1.00 0.64 H new ATOM 0 HD23 LEU B 11 -0.230 -3.608 1.099 1.00 0.64 H new ATOM 483 N VAL B 12 -1.280 -3.596 3.598 1.00 0.29 N ATOM 484 CA VAL B 12 -2.727 -3.804 3.251 1.00 0.31 C ATOM 485 C VAL B 12 -3.703 -2.804 3.900 1.00 0.28 C ATOM 486 O VAL B 12 -4.523 -2.230 3.210 1.00 0.33 O ATOM 487 CB VAL B 12 -3.098 -5.256 3.624 1.00 0.36 C ATOM 488 CG1 VAL B 12 -2.365 -6.227 2.719 1.00 0.94 C ATOM 489 CG2 VAL B 12 -2.678 -5.600 5.041 1.00 0.70 C ATOM 0 H VAL B 12 -0.807 -4.400 4.011 1.00 0.29 H new ATOM 0 HA VAL B 12 -2.834 -3.621 2.182 1.00 0.31 H new ATOM 0 HB VAL B 12 -4.180 -5.335 3.521 1.00 0.36 H new ATOM 0 HG11 VAL B 12 -2.632 -7.249 2.989 1.00 0.94 H new ATOM 0 HG12 VAL B 12 -2.645 -6.040 1.682 1.00 0.94 H new ATOM 0 HG13 VAL B 12 -1.290 -6.091 2.834 1.00 0.94 H new ATOM 0 HG21 VAL B 12 -2.957 -6.630 5.263 1.00 0.70 H new ATOM 0 HG22 VAL B 12 -1.598 -5.488 5.138 1.00 0.70 H new ATOM 0 HG23 VAL B 12 -3.177 -4.930 5.741 1.00 0.70 H new ATOM 499 N GLU B 13 -3.599 -2.604 5.179 1.00 0.29 N ATOM 500 CA GLU B 13 -4.479 -1.667 5.936 1.00 0.40 C ATOM 501 C GLU B 13 -4.301 -0.243 5.399 1.00 0.25 C ATOM 502 O GLU B 13 -5.240 0.456 5.064 1.00 0.29 O ATOM 503 CB GLU B 13 -4.039 -1.903 7.368 1.00 0.55 C ATOM 504 CG GLU B 13 -5.219 -1.624 8.292 1.00 1.12 C ATOM 505 CD GLU B 13 -5.112 -2.534 9.499 1.00 1.46 C ATOM 506 OE1 GLU B 13 -4.322 -2.211 10.363 1.00 1.48 O ATOM 507 OE2 GLU B 13 -5.837 -3.508 9.432 1.00 2.27 O ATOM 0 H GLU B 13 -2.906 -3.074 5.761 1.00 0.29 H new ATOM 0 HA GLU B 13 -5.554 -1.824 5.843 1.00 0.40 H new ATOM 0 HB2 GLU B 13 -3.695 -2.930 7.494 1.00 0.55 H new ATOM 0 HB3 GLU B 13 -3.201 -1.253 7.618 1.00 0.55 H new ATOM 0 HG2 GLU B 13 -5.217 -0.580 8.604 1.00 1.12 H new ATOM 0 HG3 GLU B 13 -6.159 -1.798 7.769 1.00 1.12 H new ATOM 514 N ALA B 14 -3.066 0.150 5.333 1.00 0.13 N ATOM 515 CA ALA B 14 -2.662 1.495 4.821 1.00 0.19 C ATOM 516 C ALA B 14 -3.466 1.777 3.541 1.00 0.25 C ATOM 517 O ALA B 14 -4.305 2.653 3.394 1.00 0.27 O ATOM 518 CB ALA B 14 -1.214 1.335 4.576 1.00 0.31 C ATOM 0 H ALA B 14 -2.280 -0.430 5.626 1.00 0.13 H new ATOM 0 HA ALA B 14 -2.853 2.335 5.489 1.00 0.19 H new ATOM 0 HB1 ALA B 14 -0.804 2.270 4.194 1.00 0.31 H new ATOM 0 HB2 ALA B 14 -0.714 1.074 5.509 1.00 0.31 H new ATOM 0 HB3 ALA B 14 -1.054 0.543 3.845 1.00 0.31 H new ATOM 524 N LEU B 15 -3.093 0.920 2.636 1.00 0.38 N ATOM 525 CA LEU B 15 -3.657 0.870 1.278 1.00 0.63 C ATOM 526 C LEU B 15 -5.163 1.048 1.379 1.00 0.72 C ATOM 527 O LEU B 15 -5.810 1.913 0.810 1.00 0.94 O ATOM 528 CB LEU B 15 -3.249 -0.485 0.778 1.00 0.78 C ATOM 529 CG LEU B 15 -1.951 -0.476 0.015 1.00 0.72 C ATOM 530 CD1 LEU B 15 -1.731 -1.976 -0.169 1.00 0.99 C ATOM 531 CD2 LEU B 15 -2.198 0.103 -1.339 1.00 0.51 C ATOM 0 H LEU B 15 -2.376 0.214 2.804 1.00 0.38 H new ATOM 0 HA LEU B 15 -3.309 1.648 0.599 1.00 0.63 H new ATOM 0 HB2 LEU B 15 -3.159 -1.165 1.625 1.00 0.78 H new ATOM 0 HB3 LEU B 15 -4.037 -0.879 0.136 1.00 0.78 H new ATOM 0 HG LEU B 15 -1.141 0.075 0.492 1.00 0.72 H new ATOM 0 HD11 LEU B 15 -0.805 -2.143 -0.720 1.00 0.99 H new ATOM 0 HD12 LEU B 15 -1.664 -2.456 0.807 1.00 0.99 H new ATOM 0 HD13 LEU B 15 -2.566 -2.401 -0.726 1.00 0.99 H new ATOM 0 HD21 LEU B 15 -1.266 0.116 -1.904 1.00 0.51 H new ATOM 0 HD22 LEU B 15 -2.934 -0.505 -1.866 1.00 0.51 H new ATOM 0 HD23 LEU B 15 -2.575 1.121 -1.236 1.00 0.51 H new ATOM 543 N TYR B 16 -5.644 0.133 2.166 1.00 0.61 N ATOM 544 CA TYR B 16 -7.078 0.072 2.430 1.00 0.81 C ATOM 545 C TYR B 16 -7.770 1.411 2.770 1.00 1.00 C ATOM 546 O TYR B 16 -8.676 1.864 2.113 1.00 1.41 O ATOM 547 CB TYR B 16 -7.351 -0.923 3.572 1.00 0.71 C ATOM 548 CG TYR B 16 -8.677 -1.455 3.095 1.00 1.42 C ATOM 549 CD1 TYR B 16 -9.850 -0.829 3.398 1.00 2.44 C ATOM 550 CD2 TYR B 16 -8.689 -2.553 2.289 1.00 2.14 C ATOM 551 CE1 TYR B 16 -11.025 -1.305 2.883 1.00 3.07 C ATOM 552 CE2 TYR B 16 -9.871 -3.027 1.779 1.00 2.81 C ATOM 553 CZ TYR B 16 -11.048 -2.404 2.068 1.00 2.99 C ATOM 554 OH TYR B 16 -12.213 -2.879 1.520 1.00 3.80 O ATOM 0 H TYR B 16 -5.086 -0.579 2.638 1.00 0.61 H new ATOM 0 HA TYR B 16 -7.512 -0.246 1.482 1.00 0.81 H new ATOM 0 HB2 TYR B 16 -6.588 -1.697 3.649 1.00 0.71 H new ATOM 0 HB3 TYR B 16 -7.415 -0.440 4.547 1.00 0.71 H new ATOM 0 HD1 TYR B 16 -9.852 0.038 4.041 1.00 2.44 H new ATOM 0 HD2 TYR B 16 -7.762 -3.053 2.050 1.00 2.14 H new ATOM 0 HE1 TYR B 16 -11.951 -0.804 3.124 1.00 3.07 H new ATOM 0 HE2 TYR B 16 -9.869 -3.900 1.144 1.00 2.81 H new ATOM 0 HH TYR B 16 -12.019 -3.667 0.970 1.00 3.80 H new ATOM 564 N LEU B 17 -7.353 2.043 3.798 1.00 0.73 N ATOM 565 CA LEU B 17 -7.997 3.322 4.133 1.00 0.88 C ATOM 566 C LEU B 17 -7.787 4.405 3.171 1.00 0.88 C ATOM 567 O LEU B 17 -8.685 5.183 2.914 1.00 0.95 O ATOM 568 CB LEU B 17 -7.498 3.852 5.451 1.00 1.08 C ATOM 569 CG LEU B 17 -8.167 3.150 6.529 1.00 1.08 C ATOM 570 CD1 LEU B 17 -7.671 1.721 6.750 1.00 1.39 C ATOM 571 CD2 LEU B 17 -8.090 3.942 7.829 1.00 1.69 C ATOM 0 H LEU B 17 -6.603 1.741 4.420 1.00 0.73 H new ATOM 0 HA LEU B 17 -9.056 3.064 4.144 1.00 0.88 H new ATOM 0 HB2 LEU B 17 -6.419 3.716 5.527 1.00 1.08 H new ATOM 0 HB3 LEU B 17 -7.690 4.922 5.523 1.00 1.08 H new ATOM 0 HG LEU B 17 -9.207 3.064 6.213 1.00 1.08 H new ATOM 0 HD11 LEU B 17 -8.223 1.268 7.573 1.00 1.39 H new ATOM 0 HD12 LEU B 17 -7.828 1.137 5.843 1.00 1.39 H new ATOM 0 HD13 LEU B 17 -6.608 1.738 6.991 1.00 1.39 H new ATOM 0 HD21 LEU B 17 -8.600 3.393 8.621 1.00 1.69 H new ATOM 0 HD22 LEU B 17 -7.046 4.089 8.104 1.00 1.69 H new ATOM 0 HD23 LEU B 17 -8.570 4.911 7.693 1.00 1.69 H new ATOM 583 N VAL B 18 -6.597 4.453 2.656 1.00 0.86 N ATOM 584 CA VAL B 18 -6.433 5.566 1.716 1.00 0.92 C ATOM 585 C VAL B 18 -7.337 5.447 0.459 1.00 0.87 C ATOM 586 O VAL B 18 -7.981 6.389 0.043 1.00 0.83 O ATOM 587 CB VAL B 18 -4.916 5.631 1.357 1.00 0.92 C ATOM 588 CG1 VAL B 18 -4.655 6.706 0.286 1.00 1.05 C ATOM 589 CG2 VAL B 18 -4.135 6.058 2.609 1.00 1.00 C ATOM 0 H VAL B 18 -5.805 3.833 2.825 1.00 0.86 H new ATOM 0 HA VAL B 18 -6.759 6.496 2.182 1.00 0.92 H new ATOM 0 HB VAL B 18 -4.608 4.652 0.991 1.00 0.92 H new ATOM 0 HG11 VAL B 18 -3.591 6.734 0.051 1.00 1.05 H new ATOM 0 HG12 VAL B 18 -5.220 6.467 -0.615 1.00 1.05 H new ATOM 0 HG13 VAL B 18 -4.969 7.679 0.663 1.00 1.05 H new ATOM 0 HG21 VAL B 18 -3.072 6.108 2.375 1.00 1.00 H new ATOM 0 HG22 VAL B 18 -4.481 7.038 2.937 1.00 1.00 H new ATOM 0 HG23 VAL B 18 -4.297 5.331 3.405 1.00 1.00 H new ATOM 599 N CYS B 19 -7.345 4.277 -0.114 1.00 0.90 N ATOM 600 CA CYS B 19 -8.181 4.003 -1.339 1.00 0.87 C ATOM 601 C CYS B 19 -8.940 2.652 -1.265 1.00 0.72 C ATOM 602 O CYS B 19 -9.815 2.329 -2.054 1.00 0.68 O ATOM 603 CB CYS B 19 -7.230 4.046 -2.525 1.00 0.97 C ATOM 604 SG CYS B 19 -8.025 3.732 -4.113 1.00 1.06 S ATOM 0 H CYS B 19 -6.801 3.478 0.213 1.00 0.90 H new ATOM 0 HA CYS B 19 -8.966 4.754 -1.430 1.00 0.87 H new ATOM 0 HB2 CYS B 19 -6.750 5.024 -2.558 1.00 0.97 H new ATOM 0 HB3 CYS B 19 -6.442 3.309 -2.373 1.00 0.97 H new ATOM 609 N GLY B 20 -8.570 1.870 -0.291 1.00 0.78 N ATOM 610 CA GLY B 20 -9.187 0.513 -0.055 1.00 0.62 C ATOM 611 C GLY B 20 -10.639 0.425 -0.174 1.00 0.52 C ATOM 612 O GLY B 20 -11.120 -0.320 -1.001 1.00 0.49 O ATOM 0 H GLY B 20 -7.841 2.115 0.379 1.00 0.78 H new ATOM 0 HA2 GLY B 20 -8.744 -0.190 -0.761 1.00 0.62 H new ATOM 0 HA3 GLY B 20 -8.906 0.180 0.944 1.00 0.62 H new ATOM 616 N GLU B 21 -11.193 1.200 0.707 1.00 0.54 N ATOM 617 CA GLU B 21 -12.651 1.438 0.941 1.00 0.49 C ATOM 618 C GLU B 21 -13.585 1.038 -0.264 1.00 0.23 C ATOM 619 O GLU B 21 -14.750 0.729 -0.131 1.00 0.76 O ATOM 620 CB GLU B 21 -12.595 2.949 1.402 1.00 0.91 C ATOM 621 CG GLU B 21 -11.906 3.026 2.823 1.00 2.28 C ATOM 622 CD GLU B 21 -12.576 2.146 3.871 1.00 2.23 C ATOM 623 OE1 GLU B 21 -13.742 2.381 4.113 1.00 1.74 O ATOM 624 OE2 GLU B 21 -11.865 1.289 4.358 1.00 3.32 O ATOM 0 H GLU B 21 -10.621 1.744 1.353 1.00 0.54 H new ATOM 0 HA GLU B 21 -13.140 0.802 1.678 1.00 0.49 H new ATOM 0 HB2 GLU B 21 -12.036 3.543 0.679 1.00 0.91 H new ATOM 0 HB3 GLU B 21 -13.601 3.367 1.448 1.00 0.91 H new ATOM 0 HG2 GLU B 21 -10.861 2.732 2.728 1.00 2.28 H new ATOM 0 HG3 GLU B 21 -11.916 4.060 3.168 1.00 2.28 H new ATOM 631 N ARG B 22 -13.009 1.060 -1.436 1.00 0.23 N ATOM 632 CA ARG B 22 -13.676 0.706 -2.731 1.00 0.26 C ATOM 633 C ARG B 22 -13.673 -0.858 -2.970 1.00 0.70 C ATOM 634 O ARG B 22 -14.703 -1.433 -3.248 1.00 1.04 O ATOM 635 CB ARG B 22 -12.908 1.356 -3.874 1.00 0.80 C ATOM 636 CG ARG B 22 -12.613 2.851 -3.682 1.00 0.49 C ATOM 637 CD ARG B 22 -11.695 3.298 -4.835 1.00 0.89 C ATOM 638 NE ARG B 22 -10.529 2.332 -4.843 1.00 0.24 N ATOM 639 CZ ARG B 22 -10.188 1.683 -5.873 1.00 1.09 C ATOM 640 NH1 ARG B 22 -10.994 0.842 -6.326 1.00 2.30 N ATOM 641 NH2 ARG B 22 -9.076 1.900 -6.394 1.00 1.41 N ATOM 0 H ARG B 22 -12.032 1.329 -1.556 1.00 0.23 H new ATOM 0 HA ARG B 22 -14.707 1.059 -2.690 1.00 0.26 H new ATOM 0 HB2 ARG B 22 -11.964 0.828 -4.006 1.00 0.80 H new ATOM 0 HB3 ARG B 22 -13.477 1.227 -4.795 1.00 0.80 H new ATOM 0 HG2 ARG B 22 -13.538 3.427 -3.684 1.00 0.49 H new ATOM 0 HG3 ARG B 22 -12.131 3.026 -2.720 1.00 0.49 H new ATOM 0 HD2 ARG B 22 -12.226 3.276 -5.787 1.00 0.89 H new ATOM 0 HD3 ARG B 22 -11.352 4.322 -4.685 1.00 0.89 H new ATOM 0 HE ARG B 22 -9.997 2.200 -3.983 1.00 0.24 H new ATOM 0 HH11 ARG B 22 -11.893 0.698 -5.866 1.00 2.30 H new ATOM 0 HH12 ARG B 22 -10.753 0.300 -7.156 1.00 2.30 H new ATOM 0 HH21 ARG B 22 -8.450 2.596 -5.989 1.00 1.41 H new ATOM 0 HH22 ARG B 22 -8.792 1.381 -7.225 1.00 1.41 H new ATOM 655 N GLY B 23 -12.530 -1.521 -2.883 1.00 0.75 N ATOM 656 CA GLY B 23 -12.469 -3.025 -3.106 1.00 1.21 C ATOM 657 C GLY B 23 -11.050 -3.444 -2.898 1.00 0.62 C ATOM 658 O GLY B 23 -10.473 -3.889 -3.853 1.00 1.31 O ATOM 0 H GLY B 23 -11.632 -1.088 -2.667 1.00 0.75 H new ATOM 0 HA2 GLY B 23 -13.129 -3.544 -2.412 1.00 1.21 H new ATOM 0 HA3 GLY B 23 -12.802 -3.279 -4.112 1.00 1.21 H new ATOM 662 N PHE B 24 -10.543 -3.320 -1.700 1.00 1.63 N ATOM 663 CA PHE B 24 -9.099 -3.695 -1.454 1.00 1.17 C ATOM 664 C PHE B 24 -8.556 -4.834 -0.472 1.00 2.36 C ATOM 665 O PHE B 24 -9.110 -5.895 -0.289 1.00 2.43 O ATOM 666 CB PHE B 24 -8.543 -2.343 -1.141 1.00 1.73 C ATOM 667 CG PHE B 24 -7.077 -2.236 -1.481 1.00 1.81 C ATOM 668 CD1 PHE B 24 -6.389 -3.324 -1.992 1.00 2.07 C ATOM 669 CD2 PHE B 24 -6.431 -1.046 -1.304 1.00 2.22 C ATOM 670 CE1 PHE B 24 -5.121 -3.239 -2.318 1.00 2.80 C ATOM 671 CE2 PHE B 24 -5.137 -0.967 -1.640 1.00 2.54 C ATOM 672 CZ PHE B 24 -4.520 -2.081 -2.146 1.00 2.88 C ATOM 0 H PHE B 24 -11.051 -2.980 -0.883 1.00 1.63 H new ATOM 0 HA PHE B 24 -8.779 -4.273 -2.321 1.00 1.17 H new ATOM 0 HB2 PHE B 24 -9.099 -1.587 -1.695 1.00 1.73 H new ATOM 0 HB3 PHE B 24 -8.685 -2.130 -0.081 1.00 1.73 H new ATOM 0 HD1 PHE B 24 -6.907 -4.262 -2.125 1.00 2.07 H new ATOM 0 HD2 PHE B 24 -6.951 -0.189 -0.903 1.00 2.22 H new ATOM 0 HE1 PHE B 24 -4.588 -4.091 -2.714 1.00 2.80 H new ATOM 0 HE2 PHE B 24 -4.591 -0.044 -1.515 1.00 2.54 H new ATOM 0 HZ PHE B 24 -3.478 -2.004 -2.420 1.00 2.88 H new ATOM 682 N TYR B 25 -7.432 -4.514 0.141 1.00 3.32 N ATOM 683 CA TYR B 25 -6.615 -5.311 1.124 1.00 4.60 C ATOM 684 C TYR B 25 -5.926 -6.558 0.487 1.00 3.40 C ATOM 685 O TYR B 25 -5.327 -7.358 1.174 1.00 4.00 O ATOM 686 CB TYR B 25 -7.571 -5.677 2.296 1.00 6.29 C ATOM 687 CG TYR B 25 -6.880 -5.564 3.680 1.00 6.71 C ATOM 688 CD1 TYR B 25 -6.070 -6.572 4.145 1.00 6.87 C ATOM 689 CD2 TYR B 25 -7.043 -4.442 4.489 1.00 7.21 C ATOM 690 CE1 TYR B 25 -5.448 -6.447 5.378 1.00 7.33 C ATOM 691 CE2 TYR B 25 -6.411 -4.335 5.724 1.00 7.56 C ATOM 692 CZ TYR B 25 -5.610 -5.346 6.167 1.00 7.55 C ATOM 693 OH TYR B 25 -4.950 -5.313 7.375 1.00 8.01 O ATOM 0 H TYR B 25 -7.000 -3.607 -0.033 1.00 3.32 H new ATOM 0 HA TYR B 25 -5.775 -4.718 1.485 1.00 4.60 H new ATOM 0 HB2 TYR B 25 -8.440 -5.019 2.272 1.00 6.29 H new ATOM 0 HB3 TYR B 25 -7.938 -6.694 2.158 1.00 6.29 H new ATOM 0 HD1 TYR B 25 -5.918 -7.461 3.551 1.00 6.87 H new ATOM 0 HD2 TYR B 25 -7.676 -3.635 4.149 1.00 7.21 H new ATOM 0 HE1 TYR B 25 -4.813 -7.249 5.726 1.00 7.33 H new ATOM 0 HE2 TYR B 25 -6.554 -3.453 6.331 1.00 7.56 H new ATOM 0 HH TYR B 25 -5.372 -4.650 7.960 1.00 8.01 H new ATOM 703 N THR B 26 -5.996 -6.692 -0.816 1.00 1.84 N ATOM 704 CA THR B 26 -5.351 -7.873 -1.536 1.00 0.70 C ATOM 705 C THR B 26 -4.121 -7.536 -2.472 1.00 1.17 C ATOM 706 O THR B 26 -3.912 -8.135 -3.508 1.00 1.49 O ATOM 707 CB THR B 26 -6.478 -8.563 -2.342 1.00 1.17 C ATOM 708 OG1 THR B 26 -5.876 -9.705 -2.917 1.00 0.42 O ATOM 709 CG2 THR B 26 -6.910 -7.789 -3.563 1.00 2.12 C ATOM 0 H THR B 26 -6.475 -6.034 -1.431 1.00 1.84 H new ATOM 0 HA THR B 26 -4.908 -8.516 -0.775 1.00 0.70 H new ATOM 0 HB THR B 26 -7.321 -8.709 -1.667 1.00 1.17 H new ATOM 0 HG1 THR B 26 -5.103 -9.432 -3.454 1.00 0.42 H new ATOM 0 HG21 THR B 26 -7.702 -8.333 -4.077 1.00 2.12 H new ATOM 0 HG22 THR B 26 -7.280 -6.809 -3.261 1.00 2.12 H new ATOM 0 HG23 THR B 26 -6.060 -7.664 -4.234 1.00 2.12 H new ATOM 717 N PRO B 27 -3.298 -6.585 -2.076 1.00 1.44 N ATOM 718 CA PRO B 27 -2.240 -5.956 -2.945 1.00 2.27 C ATOM 719 C PRO B 27 -1.042 -6.845 -3.352 1.00 2.48 C ATOM 720 O PRO B 27 -0.416 -6.594 -4.361 1.00 3.67 O ATOM 721 CB PRO B 27 -1.798 -4.745 -2.136 1.00 2.40 C ATOM 722 CG PRO B 27 -1.898 -5.321 -0.700 1.00 1.28 C ATOM 723 CD PRO B 27 -3.273 -5.991 -0.718 1.00 1.07 C ATOM 0 HA PRO B 27 -2.661 -5.728 -3.924 1.00 2.27 H new ATOM 0 HB2 PRO B 27 -0.786 -4.425 -2.386 1.00 2.40 H new ATOM 0 HB3 PRO B 27 -2.451 -3.885 -2.285 1.00 2.40 H new ATOM 0 HG2 PRO B 27 -1.100 -6.034 -0.490 1.00 1.28 H new ATOM 0 HG3 PRO B 27 -1.835 -4.540 0.058 1.00 1.28 H new ATOM 0 HD2 PRO B 27 -3.371 -6.747 0.061 1.00 1.07 H new ATOM 0 HD3 PRO B 27 -4.080 -5.274 -0.570 1.00 1.07 H new ATOM 731 N LYS B 28 -0.765 -7.831 -2.539 1.00 1.77 N ATOM 732 CA LYS B 28 0.335 -8.801 -2.720 1.00 1.70 C ATOM 733 C LYS B 28 1.767 -8.185 -2.653 1.00 1.79 C ATOM 734 O LYS B 28 2.021 -7.018 -2.454 1.00 2.76 O ATOM 735 CB LYS B 28 0.022 -9.556 -4.097 1.00 2.35 C ATOM 736 CG LYS B 28 0.889 -10.854 -4.355 1.00 1.65 C ATOM 737 CD LYS B 28 0.839 -11.780 -3.077 1.00 0.73 C ATOM 738 CE LYS B 28 1.639 -13.110 -3.193 1.00 1.79 C ATOM 739 NZ LYS B 28 3.034 -12.802 -3.616 1.00 2.66 N ATOM 0 H LYS B 28 -1.308 -8.005 -1.693 1.00 1.77 H new ATOM 0 HA LYS B 28 0.362 -9.499 -1.883 1.00 1.70 H new ATOM 0 HB2 LYS B 28 -1.032 -9.832 -4.112 1.00 2.35 H new ATOM 0 HB3 LYS B 28 0.181 -8.860 -4.921 1.00 2.35 H new ATOM 0 HG2 LYS B 28 0.508 -11.392 -5.223 1.00 1.65 H new ATOM 0 HG3 LYS B 28 1.920 -10.578 -4.578 1.00 1.65 H new ATOM 0 HD2 LYS B 28 1.221 -11.218 -2.225 1.00 0.73 H new ATOM 0 HD3 LYS B 28 -0.202 -12.018 -2.861 1.00 0.73 H new ATOM 0 HE2 LYS B 28 1.642 -13.632 -2.236 1.00 1.79 H new ATOM 0 HE3 LYS B 28 1.164 -13.773 -3.916 1.00 1.79 H new ATOM 0 HZ1 LYS B 28 3.471 -13.655 -4.019 1.00 2.66 H new ATOM 0 HZ2 LYS B 28 3.021 -12.049 -4.333 1.00 2.66 H new ATOM 0 HZ3 LYS B 28 3.585 -12.487 -2.792 1.00 2.66 H new ATOM 753 N THR B 29 2.596 -9.147 -2.821 1.00 0.98 N ATOM 754 CA THR B 29 4.093 -9.189 -2.862 1.00 0.64 C ATOM 755 C THR B 29 4.339 -10.687 -2.624 1.00 1.34 C ATOM 756 O THR B 29 5.078 -11.263 -3.391 1.00 1.55 O ATOM 757 CB THR B 29 4.739 -8.281 -1.729 1.00 1.88 C ATOM 758 OG1 THR B 29 6.114 -8.272 -2.066 1.00 2.36 O ATOM 759 CG2 THR B 29 4.887 -8.900 -0.366 1.00 1.95 C ATOM 760 OXT THR B 29 3.767 -11.263 -1.717 1.00 2.36 O ATOM 0 H THR B 29 2.227 -10.088 -2.958 1.00 0.98 H new ATOM 0 HA THR B 29 4.537 -8.804 -3.780 1.00 0.64 H new ATOM 0 HB THR B 29 4.127 -7.380 -1.688 1.00 1.88 H new ATOM 0 HG1 THR B 29 6.606 -7.728 -1.417 1.00 2.36 H new ATOM 0 HG21 THR B 29 5.340 -8.178 0.314 1.00 1.95 H new ATOM 0 HG22 THR B 29 3.906 -9.188 0.011 1.00 1.95 H new ATOM 0 HG23 THR B 29 5.523 -9.783 -0.434 1.00 1.95 H new