USER MOD reduce.3.24.130724 H: found=0, std=0, add=429, rem=0, adj=23 USER MOD reduce.3.24.130724 removed 429 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 25 LYS NZ :NH3+ -136:sc= -0.632 (180deg=-1.14) USER MOD Set 1.2: A 54 GLN :FLIP amide:sc= -9.5! C(o=-13!,f=-10!) USER MOD Set 2.1: A 24 THR OG1 : rot 41:sc= 0.246 USER MOD Set 2.2: A 65 ASN : amide:sc= -0.269 K(o=-0.023,f=-8.3!) USER MOD Set 3.1: A 2 THR OG1 : rot 103:sc= 1.18 USER MOD Set 3.2: A 12 SER OG : rot 180:sc= -0.72 USER MOD Single : A 1 ILE N :NH3+ 147:sc= -0.0618 (180deg=-0.429) USER MOD Single : A 4 TYR OH : rot 113:sc= 0.0405 USER MOD Single : A 5 LYS NZ :NH3+ -110:sc= -0.255 (180deg=-0.821) USER MOD Single : A 6 THR OG1 : rot -158:sc= -0.544! USER MOD Single : A 11 THR OG1 : rot -72:sc= 0.365 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 GLN :FLIP amide:sc= -0.117 F(o=-3.5!,f=-0.12) USER MOD Single : A 20 ASN : amide:sc= -0.415 K(o=-0.42,f=-3.2) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 30:sc= 0.501! USER MOD Single : A 28 CYS SG : rot 122:sc= -2.97! USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 LYS NZ :NH3+ 135:sc= -0.115 (180deg=-0.698) USER MOD Single : A 60 SER OG : rot -52:sc= 1.05 USER MOD Single : A 61 THR OG1 : rot 180:sc= 0 USER MOD Single : A 67 HIS :FLIP no HD1:sc=-0.00675 F(o=-0.7,f=-0.0068) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 15.846 4.795 -0.592 1.00 0.29 N ATOM 2 CA ILE A 1 14.483 4.588 -1.145 1.00 0.23 C ATOM 3 C ILE A 1 13.416 5.105 -0.189 1.00 0.20 C ATOM 4 O ILE A 1 13.614 5.133 1.024 1.00 0.27 O ATOM 5 CB ILE A 1 14.212 3.097 -1.426 1.00 0.22 C ATOM 6 CG1 ILE A 1 12.799 2.903 -1.984 1.00 0.20 C ATOM 7 CG2 ILE A 1 14.404 2.279 -0.159 1.00 0.28 C ATOM 8 CD1 ILE A 1 12.447 1.462 -2.288 1.00 0.19 C ATOM 0 H1 ILE A 1 16.467 4.020 -0.901 1.00 0.29 H new ATOM 0 H2 ILE A 1 16.226 5.701 -0.934 1.00 0.29 H new ATOM 0 H3 ILE A 1 15.801 4.809 0.447 1.00 0.29 H new ATOM 0 HA ILE A 1 14.436 5.147 -2.080 1.00 0.23 H new ATOM 0 HB ILE A 1 14.925 2.749 -2.174 1.00 0.22 H new ATOM 0 HG12 ILE A 1 12.079 3.298 -1.267 1.00 0.20 H new ATOM 0 HG13 ILE A 1 12.696 3.491 -2.896 1.00 0.20 H new ATOM 0 HG21 ILE A 1 14.209 1.228 -0.372 1.00 0.28 H new ATOM 0 HG22 ILE A 1 15.428 2.394 0.197 1.00 0.28 H new ATOM 0 HG23 ILE A 1 13.712 2.628 0.608 1.00 0.28 H new ATOM 0 HD11 ILE A 1 11.431 1.410 -2.679 1.00 0.19 H new ATOM 0 HD12 ILE A 1 13.141 1.066 -3.029 1.00 0.19 H new ATOM 0 HD13 ILE A 1 12.515 0.870 -1.375 1.00 0.19 H new ATOM 22 N THR A 2 12.285 5.513 -0.751 1.00 0.18 N ATOM 23 CA THR A 2 11.173 6.019 0.026 1.00 0.17 C ATOM 24 C THR A 2 9.868 5.388 -0.445 1.00 0.20 C ATOM 25 O THR A 2 9.778 4.904 -1.571 1.00 0.27 O ATOM 26 CB THR A 2 11.064 7.545 -0.097 1.00 0.19 C ATOM 27 OG1 THR A 2 11.357 7.953 -1.439 1.00 0.26 O ATOM 28 CG2 THR A 2 12.012 8.236 0.869 1.00 0.19 C ATOM 0 H THR A 2 12.118 5.500 -1.757 1.00 0.18 H new ATOM 0 HA THR A 2 11.352 5.759 1.069 1.00 0.17 H new ATOM 0 HB THR A 2 10.043 7.834 0.154 1.00 0.19 H new ATOM 0 HG1 THR A 2 10.522 8.167 -1.906 1.00 0.26 H new ATOM 0 HG21 THR A 2 11.916 9.317 0.763 1.00 0.19 H new ATOM 0 HG22 THR A 2 11.764 7.948 1.891 1.00 0.19 H new ATOM 0 HG23 THR A 2 13.037 7.939 0.648 1.00 0.19 H new ATOM 36 N CYS A 3 8.863 5.387 0.423 1.00 0.16 N ATOM 37 CA CYS A 3 7.561 4.817 0.081 1.00 0.19 C ATOM 38 C CYS A 3 6.448 5.587 0.786 1.00 0.19 C ATOM 39 O CYS A 3 6.686 6.225 1.811 1.00 0.27 O ATOM 40 CB CYS A 3 7.498 3.336 0.474 1.00 0.24 C ATOM 41 SG CYS A 3 9.089 2.453 0.343 1.00 0.41 S ATOM 0 H CYS A 3 8.922 5.772 1.366 1.00 0.16 H new ATOM 0 HA CYS A 3 7.425 4.898 -0.997 1.00 0.19 H new ATOM 0 HB2 CYS A 3 7.138 3.260 1.500 1.00 0.24 H new ATOM 0 HB3 CYS A 3 6.765 2.835 -0.159 1.00 0.24 H new ATOM 46 N TYR A 4 5.234 5.529 0.241 1.00 0.16 N ATOM 47 CA TYR A 4 4.109 6.233 0.842 1.00 0.18 C ATOM 48 C TYR A 4 3.370 5.354 1.846 1.00 0.23 C ATOM 49 O TYR A 4 3.021 4.213 1.550 1.00 0.26 O ATOM 50 CB TYR A 4 3.158 6.718 -0.245 1.00 0.20 C ATOM 51 CG TYR A 4 3.695 7.897 -1.029 1.00 0.20 C ATOM 52 CD1 TYR A 4 4.148 9.034 -0.379 1.00 0.31 C ATOM 53 CD2 TYR A 4 3.755 7.868 -2.418 1.00 0.33 C ATOM 54 CE1 TYR A 4 4.645 10.113 -1.087 1.00 0.36 C ATOM 55 CE2 TYR A 4 4.253 8.940 -3.133 1.00 0.35 C ATOM 56 CZ TYR A 4 4.670 10.064 -2.476 1.00 0.28 C ATOM 57 OH TYR A 4 5.193 11.130 -3.171 1.00 0.35 O ATOM 0 H TYR A 4 5.008 5.007 -0.606 1.00 0.16 H new ATOM 0 HA TYR A 4 4.500 7.094 1.385 1.00 0.18 H new ATOM 0 HB2 TYR A 4 2.953 5.897 -0.932 1.00 0.20 H new ATOM 0 HB3 TYR A 4 2.208 6.996 0.211 1.00 0.20 H new ATOM 0 HD1 TYR A 4 4.112 9.078 0.700 1.00 0.31 H new ATOM 0 HD2 TYR A 4 3.407 6.993 -2.946 1.00 0.33 H new ATOM 0 HE1 TYR A 4 5.010 10.985 -0.566 1.00 0.36 H new ATOM 0 HE2 TYR A 4 4.313 8.890 -4.210 1.00 0.35 H new ATOM 0 HH TYR A 4 6.021 10.855 -3.617 1.00 0.35 H new ATOM 67 N LYS A 5 3.146 5.901 3.040 1.00 0.32 N ATOM 68 CA LYS A 5 2.452 5.179 4.105 1.00 0.40 C ATOM 69 C LYS A 5 0.938 5.323 3.977 1.00 0.49 C ATOM 70 O LYS A 5 0.424 6.431 3.889 1.00 0.86 O ATOM 71 CB LYS A 5 2.898 5.709 5.468 1.00 0.58 C ATOM 72 CG LYS A 5 4.392 5.971 5.560 1.00 0.92 C ATOM 73 CD LYS A 5 4.724 6.871 6.738 1.00 1.68 C ATOM 74 CE LYS A 5 4.467 6.176 8.066 1.00 2.11 C ATOM 75 NZ LYS A 5 5.238 4.909 8.188 1.00 2.69 N ATOM 0 H LYS A 5 3.436 6.845 3.294 1.00 0.32 H new ATOM 0 HA LYS A 5 2.707 4.123 4.016 1.00 0.40 H new ATOM 0 HB2 LYS A 5 2.362 6.633 5.682 1.00 0.58 H new ATOM 0 HB3 LYS A 5 2.615 4.991 6.238 1.00 0.58 H new ATOM 0 HG2 LYS A 5 4.924 5.025 5.662 1.00 0.92 H new ATOM 0 HG3 LYS A 5 4.740 6.434 4.637 1.00 0.92 H new ATOM 0 HD2 LYS A 5 5.770 7.173 6.682 1.00 1.68 H new ATOM 0 HD3 LYS A 5 4.126 7.780 6.681 1.00 1.68 H new ATOM 0 HE2 LYS A 5 4.736 6.845 8.884 1.00 2.11 H new ATOM 0 HE3 LYS A 5 3.402 5.964 8.165 1.00 2.11 H new ATOM 0 HZ1 LYS A 5 4.586 4.100 8.143 1.00 2.69 H new ATOM 0 HZ2 LYS A 5 5.925 4.844 7.410 1.00 2.69 H new ATOM 0 HZ3 LYS A 5 5.743 4.896 9.097 1.00 2.69 H new ATOM 89 N THR A 6 0.235 4.193 3.970 1.00 0.46 N ATOM 90 CA THR A 6 -1.228 4.178 3.861 1.00 0.50 C ATOM 91 C THR A 6 -1.911 5.192 4.791 1.00 0.60 C ATOM 92 O THR A 6 -2.779 5.941 4.345 1.00 0.64 O ATOM 93 CB THR A 6 -1.802 2.769 4.146 1.00 0.57 C ATOM 94 OG1 THR A 6 -1.805 1.990 2.944 1.00 1.51 O ATOM 95 CG2 THR A 6 -3.220 2.843 4.705 1.00 1.08 C ATOM 0 H THR A 6 0.656 3.267 4.039 1.00 0.46 H new ATOM 0 HA THR A 6 -1.445 4.464 2.832 1.00 0.50 H new ATOM 0 HB THR A 6 -1.164 2.297 4.893 1.00 0.57 H new ATOM 0 HG1 THR A 6 -2.463 1.268 3.024 1.00 1.51 H new ATOM 0 HG21 THR A 6 -3.590 1.835 4.893 1.00 1.08 H new ATOM 0 HG22 THR A 6 -3.214 3.407 5.638 1.00 1.08 H new ATOM 0 HG23 THR A 6 -3.870 3.340 3.984 1.00 1.08 H new ATOM 103 N PRO A 7 -1.551 5.224 6.095 1.00 0.71 N ATOM 104 CA PRO A 7 -2.170 6.141 7.060 1.00 0.85 C ATOM 105 C PRO A 7 -2.390 7.543 6.511 1.00 0.81 C ATOM 106 O PRO A 7 -1.593 8.050 5.728 1.00 0.76 O ATOM 107 CB PRO A 7 -1.167 6.169 8.202 1.00 0.97 C ATOM 108 CG PRO A 7 -0.568 4.808 8.188 1.00 1.03 C ATOM 109 CD PRO A 7 -0.520 4.383 6.740 1.00 0.76 C ATOM 0 HA PRO A 7 -3.167 5.805 7.344 1.00 0.85 H new ATOM 0 HB2 PRO A 7 -0.411 6.939 8.050 1.00 0.97 H new ATOM 0 HB3 PRO A 7 -1.652 6.382 9.154 1.00 0.97 H new ATOM 0 HG2 PRO A 7 0.431 4.818 8.624 1.00 1.03 H new ATOM 0 HG3 PRO A 7 -1.166 4.113 8.778 1.00 1.03 H new ATOM 0 HD2 PRO A 7 0.465 4.553 6.305 1.00 0.76 H new ATOM 0 HD3 PRO A 7 -0.740 3.322 6.626 1.00 0.76 H new ATOM 117 N ILE A 8 -3.480 8.152 6.966 1.00 0.89 N ATOM 118 CA ILE A 8 -3.887 9.503 6.561 1.00 0.90 C ATOM 119 C ILE A 8 -2.704 10.392 6.168 1.00 0.81 C ATOM 120 O ILE A 8 -2.716 10.979 5.086 1.00 0.77 O ATOM 121 CB ILE A 8 -4.708 10.197 7.670 1.00 1.04 C ATOM 122 CG1 ILE A 8 -6.015 9.437 7.915 1.00 1.15 C ATOM 123 CG2 ILE A 8 -4.987 11.648 7.300 1.00 1.08 C ATOM 124 CD1 ILE A 8 -6.789 9.928 9.120 1.00 1.82 C ATOM 0 H ILE A 8 -4.117 7.720 7.635 1.00 0.89 H new ATOM 0 HA ILE A 8 -4.509 9.371 5.676 1.00 0.90 H new ATOM 0 HB ILE A 8 -4.127 10.189 8.592 1.00 1.04 H new ATOM 0 HG12 ILE A 8 -6.646 9.522 7.030 1.00 1.15 H new ATOM 0 HG13 ILE A 8 -5.790 8.378 8.046 1.00 1.15 H new ATOM 0 HG21 ILE A 8 -5.566 12.121 8.093 1.00 1.08 H new ATOM 0 HG22 ILE A 8 -4.044 12.179 7.174 1.00 1.08 H new ATOM 0 HG23 ILE A 8 -5.551 11.684 6.368 1.00 1.08 H new ATOM 0 HD11 ILE A 8 -7.702 9.342 9.229 1.00 1.82 H new ATOM 0 HD12 ILE A 8 -6.177 9.817 10.015 1.00 1.82 H new ATOM 0 HD13 ILE A 8 -7.046 10.979 8.984 1.00 1.82 H new ATOM 136 N PRO A 9 -1.676 10.540 7.036 1.00 0.81 N ATOM 137 CA PRO A 9 -0.499 11.359 6.717 1.00 0.75 C ATOM 138 C PRO A 9 0.387 10.714 5.660 1.00 0.61 C ATOM 139 O PRO A 9 1.612 10.771 5.753 1.00 0.56 O ATOM 140 CB PRO A 9 0.249 11.433 8.046 1.00 0.84 C ATOM 141 CG PRO A 9 -0.141 10.185 8.751 1.00 0.89 C ATOM 142 CD PRO A 9 -1.580 9.963 8.394 1.00 0.90 C ATOM 0 HA PRO A 9 -0.780 12.329 6.308 1.00 0.75 H new ATOM 0 HB2 PRO A 9 1.327 11.485 7.894 1.00 0.84 H new ATOM 0 HB3 PRO A 9 -0.036 12.318 8.615 1.00 0.84 H new ATOM 0 HG2 PRO A 9 0.477 9.345 8.435 1.00 0.89 H new ATOM 0 HG3 PRO A 9 -0.014 10.286 9.829 1.00 0.89 H new ATOM 0 HD2 PRO A 9 -1.840 8.904 8.402 1.00 0.90 H new ATOM 0 HD3 PRO A 9 -2.251 10.462 9.093 1.00 0.90 H new ATOM 150 N ILE A 10 -0.241 10.088 4.666 1.00 0.58 N ATOM 151 CA ILE A 10 0.481 9.437 3.588 1.00 0.46 C ATOM 152 C ILE A 10 1.638 10.298 3.109 1.00 0.36 C ATOM 153 O ILE A 10 1.455 11.248 2.347 1.00 0.40 O ATOM 154 CB ILE A 10 -0.447 9.106 2.404 1.00 0.52 C ATOM 155 CG1 ILE A 10 -1.628 8.269 2.904 1.00 0.68 C ATOM 156 CG2 ILE A 10 0.332 8.366 1.324 1.00 0.54 C ATOM 157 CD1 ILE A 10 -2.721 8.037 1.889 1.00 0.61 C ATOM 0 H ILE A 10 -1.256 10.021 4.590 1.00 0.58 H new ATOM 0 HA ILE A 10 0.876 8.503 3.986 1.00 0.46 H new ATOM 0 HB ILE A 10 -0.833 10.028 1.969 1.00 0.52 H new ATOM 0 HG12 ILE A 10 -1.253 7.302 3.239 1.00 0.68 H new ATOM 0 HG13 ILE A 10 -2.060 8.762 3.775 1.00 0.68 H new ATOM 0 HG21 ILE A 10 -0.331 8.136 0.490 1.00 0.54 H new ATOM 0 HG22 ILE A 10 1.152 8.993 0.973 1.00 0.54 H new ATOM 0 HG23 ILE A 10 0.733 7.440 1.735 1.00 0.54 H new ATOM 0 HD11 ILE A 10 -3.512 7.435 2.337 1.00 0.61 H new ATOM 0 HD12 ILE A 10 -3.131 8.995 1.570 1.00 0.61 H new ATOM 0 HD13 ILE A 10 -2.311 7.513 1.026 1.00 0.61 H new ATOM 169 N THR A 11 2.828 9.951 3.570 1.00 0.30 N ATOM 170 CA THR A 11 4.030 10.683 3.218 1.00 0.27 C ATOM 171 C THR A 11 5.122 9.744 2.741 1.00 0.22 C ATOM 172 O THR A 11 5.056 8.531 2.953 1.00 0.24 O ATOM 173 CB THR A 11 4.561 11.498 4.413 1.00 0.33 C ATOM 174 OG1 THR A 11 4.583 10.685 5.591 1.00 0.38 O ATOM 175 CG2 THR A 11 3.699 12.728 4.652 1.00 0.39 C ATOM 0 H THR A 11 2.986 9.160 4.194 1.00 0.30 H new ATOM 0 HA THR A 11 3.760 11.364 2.411 1.00 0.27 H new ATOM 0 HB THR A 11 5.575 11.824 4.182 1.00 0.33 H new ATOM 0 HG1 THR A 11 3.666 10.534 5.901 1.00 0.38 H new ATOM 0 HG21 THR A 11 4.092 13.289 5.500 1.00 0.39 H new ATOM 0 HG22 THR A 11 3.711 13.359 3.763 1.00 0.39 H new ATOM 0 HG23 THR A 11 2.675 12.419 4.864 1.00 0.39 H new ATOM 183 N SER A 12 6.124 10.318 2.092 1.00 0.21 N ATOM 184 CA SER A 12 7.247 9.545 1.578 1.00 0.20 C ATOM 185 C SER A 12 8.363 9.474 2.612 1.00 0.25 C ATOM 186 O SER A 12 8.882 10.503 3.051 1.00 0.37 O ATOM 187 CB SER A 12 7.761 10.166 0.278 1.00 0.26 C ATOM 188 OG SER A 12 9.149 9.935 0.112 1.00 0.58 O ATOM 0 H SER A 12 6.183 11.320 1.908 1.00 0.21 H new ATOM 0 HA SER A 12 6.907 8.530 1.371 1.00 0.20 H new ATOM 0 HB2 SER A 12 7.216 9.747 -0.568 1.00 0.26 H new ATOM 0 HB3 SER A 12 7.566 11.238 0.283 1.00 0.26 H new ATOM 0 HG SER A 12 9.450 10.341 -0.727 1.00 0.58 H new ATOM 194 N GLU A 13 8.732 8.257 2.997 1.00 0.19 N ATOM 195 CA GLU A 13 9.781 8.059 3.993 1.00 0.26 C ATOM 196 C GLU A 13 10.649 6.858 3.649 1.00 0.19 C ATOM 197 O GLU A 13 10.225 5.959 2.925 1.00 0.16 O ATOM 198 CB GLU A 13 9.177 7.880 5.388 1.00 0.36 C ATOM 199 CG GLU A 13 8.330 6.627 5.535 1.00 1.32 C ATOM 200 CD GLU A 13 8.065 6.275 6.985 1.00 1.92 C ATOM 201 OE1 GLU A 13 7.665 7.176 7.752 1.00 2.36 O ATOM 202 OE2 GLU A 13 8.258 5.097 7.355 1.00 2.55 O ATOM 0 H GLU A 13 8.323 7.395 2.637 1.00 0.19 H new ATOM 0 HA GLU A 13 10.408 8.950 3.989 1.00 0.26 H new ATOM 0 HB2 GLU A 13 9.983 7.850 6.121 1.00 0.36 H new ATOM 0 HB3 GLU A 13 8.565 8.751 5.623 1.00 0.36 H new ATOM 0 HG2 GLU A 13 7.380 6.771 5.020 1.00 1.32 H new ATOM 0 HG3 GLU A 13 8.834 5.792 5.048 1.00 1.32 H new ATOM 209 N THR A 14 11.866 6.845 4.185 1.00 0.23 N ATOM 210 CA THR A 14 12.798 5.758 3.933 1.00 0.20 C ATOM 211 C THR A 14 12.413 4.508 4.717 1.00 0.21 C ATOM 212 O THR A 14 11.831 4.595 5.799 1.00 0.24 O ATOM 213 CB THR A 14 14.237 6.164 4.295 1.00 0.23 C ATOM 214 OG1 THR A 14 14.543 7.443 3.724 1.00 0.29 O ATOM 215 CG2 THR A 14 15.234 5.133 3.791 1.00 0.25 C ATOM 0 H THR A 14 12.227 7.577 4.797 1.00 0.23 H new ATOM 0 HA THR A 14 12.750 5.536 2.867 1.00 0.20 H new ATOM 0 HB THR A 14 14.311 6.220 5.381 1.00 0.23 H new ATOM 0 HG1 THR A 14 15.460 7.696 3.960 1.00 0.29 H new ATOM 0 HG21 THR A 14 16.244 5.442 4.059 1.00 0.25 H new ATOM 0 HG22 THR A 14 15.018 4.166 4.245 1.00 0.25 H new ATOM 0 HG23 THR A 14 15.155 5.051 2.707 1.00 0.25 H new ATOM 223 N CYS A 15 12.746 3.346 4.164 1.00 0.23 N ATOM 224 CA CYS A 15 12.437 2.072 4.802 1.00 0.29 C ATOM 225 C CYS A 15 13.394 1.783 5.950 1.00 0.28 C ATOM 226 O CYS A 15 14.309 2.560 6.225 1.00 0.29 O ATOM 227 CB CYS A 15 12.503 0.941 3.775 1.00 0.35 C ATOM 228 SG CYS A 15 11.352 1.145 2.377 1.00 0.81 S ATOM 0 H CYS A 15 13.232 3.261 3.271 1.00 0.23 H new ATOM 0 HA CYS A 15 11.427 2.136 5.208 1.00 0.29 H new ATOM 0 HB2 CYS A 15 13.520 0.873 3.389 1.00 0.35 H new ATOM 0 HB3 CYS A 15 12.288 -0.004 4.275 1.00 0.35 H new ATOM 233 N ALA A 16 13.170 0.658 6.617 1.00 0.34 N ATOM 234 CA ALA A 16 14.004 0.248 7.739 1.00 0.36 C ATOM 235 C ALA A 16 15.219 -0.538 7.250 1.00 0.32 C ATOM 236 O ALA A 16 15.205 -1.079 6.144 1.00 0.29 O ATOM 237 CB ALA A 16 13.190 -0.585 8.719 1.00 0.39 C ATOM 0 H ALA A 16 12.413 0.010 6.399 1.00 0.34 H new ATOM 0 HA ALA A 16 14.361 1.142 8.250 1.00 0.36 H new ATOM 0 HB1 ALA A 16 13.823 -0.886 9.554 1.00 0.39 H new ATOM 0 HB2 ALA A 16 12.354 0.006 9.092 1.00 0.39 H new ATOM 0 HB3 ALA A 16 12.809 -1.473 8.214 1.00 0.39 H new ATOM 243 N PRO A 17 16.293 -0.609 8.063 1.00 0.38 N ATOM 244 CA PRO A 17 17.512 -1.337 7.695 1.00 0.40 C ATOM 245 C PRO A 17 17.219 -2.753 7.212 1.00 0.35 C ATOM 246 O PRO A 17 16.489 -3.503 7.861 1.00 0.36 O ATOM 247 CB PRO A 17 18.314 -1.371 8.997 1.00 0.50 C ATOM 248 CG PRO A 17 17.857 -0.171 9.751 1.00 0.61 C ATOM 249 CD PRO A 17 16.406 0.016 9.398 1.00 0.47 C ATOM 0 HA PRO A 17 18.037 -0.858 6.868 1.00 0.40 H new ATOM 0 HB2 PRO A 17 18.123 -2.287 9.556 1.00 0.50 H new ATOM 0 HB3 PRO A 17 19.386 -1.333 8.803 1.00 0.50 H new ATOM 0 HG2 PRO A 17 17.982 -0.314 10.824 1.00 0.61 H new ATOM 0 HG3 PRO A 17 18.441 0.707 9.477 1.00 0.61 H new ATOM 0 HD2 PRO A 17 15.751 -0.466 10.124 1.00 0.47 H new ATOM 0 HD3 PRO A 17 16.132 1.071 9.372 1.00 0.47 H new ATOM 257 N GLY A 18 17.793 -3.111 6.068 1.00 0.36 N ATOM 258 CA GLY A 18 17.584 -4.436 5.514 1.00 0.35 C ATOM 259 C GLY A 18 16.561 -4.441 4.394 1.00 0.32 C ATOM 260 O GLY A 18 16.605 -5.297 3.510 1.00 0.34 O ATOM 0 H GLY A 18 18.400 -2.506 5.514 1.00 0.36 H new ATOM 0 HA2 GLY A 18 18.531 -4.823 5.139 1.00 0.35 H new ATOM 0 HA3 GLY A 18 17.255 -5.110 6.305 1.00 0.35 H new ATOM 264 N GLN A 19 15.638 -3.483 4.431 1.00 0.28 N ATOM 265 CA GLN A 19 14.602 -3.384 3.409 1.00 0.26 C ATOM 266 C GLN A 19 14.982 -2.347 2.358 1.00 0.20 C ATOM 267 O GLN A 19 15.674 -1.373 2.657 1.00 0.41 O ATOM 268 CB GLN A 19 13.256 -3.021 4.043 1.00 0.40 C ATOM 269 CG GLN A 19 13.110 -3.495 5.481 1.00 0.48 C ATOM 270 CD GLN A 19 11.665 -3.738 5.880 1.00 0.59 C ATOM 271 OE1 GLN A 19 10.742 -3.024 5.245 1.00 1.44 O flip ATOM 272 NE2 GLN A 19 11.381 -4.565 6.746 1.00 0.53 N flip ATOM 0 H GLN A 19 15.587 -2.767 5.156 1.00 0.28 H new ATOM 0 HA GLN A 19 14.510 -4.355 2.923 1.00 0.26 H new ATOM 0 HB2 GLN A 19 13.130 -1.939 4.012 1.00 0.40 H new ATOM 0 HB3 GLN A 19 12.454 -3.453 3.444 1.00 0.40 H new ATOM 0 HG2 GLN A 19 13.678 -4.416 5.614 1.00 0.48 H new ATOM 0 HG3 GLN A 19 13.546 -2.752 6.149 1.00 0.48 H new ATOM 0 HE21 GLN A 19 12.121 -5.093 7.210 1.00 0.53 H new ATOM 0 HE22 GLN A 19 10.406 -4.723 7.000 1.00 0.53 H new ATOM 281 N ASN A 20 14.528 -2.560 1.127 1.00 0.19 N ATOM 282 CA ASN A 20 14.828 -1.639 0.036 1.00 0.21 C ATOM 283 C ASN A 20 13.706 -1.631 -0.999 1.00 0.17 C ATOM 284 O ASN A 20 13.887 -1.161 -2.122 1.00 0.21 O ATOM 285 CB ASN A 20 16.155 -2.023 -0.626 1.00 0.36 C ATOM 286 CG ASN A 20 16.653 -0.964 -1.591 1.00 1.26 C ATOM 287 OD1 ASN A 20 16.398 0.227 -1.411 1.00 2.05 O ATOM 288 ND2 ASN A 20 17.369 -1.395 -2.622 1.00 2.02 N ATOM 0 H ASN A 20 13.953 -3.359 0.860 1.00 0.19 H new ATOM 0 HA ASN A 20 14.913 -0.635 0.451 1.00 0.21 H new ATOM 0 HB2 ASN A 20 16.907 -2.189 0.145 1.00 0.36 H new ATOM 0 HB3 ASN A 20 16.032 -2.966 -1.159 1.00 0.36 H new ATOM 0 HD21 ASN A 20 17.732 -0.730 -3.304 1.00 2.02 H new ATOM 0 HD22 ASN A 20 17.556 -2.392 -2.732 1.00 2.02 H new ATOM 295 N LEU A 21 12.546 -2.156 -0.614 1.00 0.18 N ATOM 296 CA LEU A 21 11.395 -2.204 -1.504 1.00 0.18 C ATOM 297 C LEU A 21 10.132 -1.743 -0.789 1.00 0.21 C ATOM 298 O LEU A 21 10.080 -1.695 0.438 1.00 0.39 O ATOM 299 CB LEU A 21 11.199 -3.622 -2.035 1.00 0.21 C ATOM 300 CG LEU A 21 10.262 -3.726 -3.234 1.00 0.70 C ATOM 301 CD1 LEU A 21 10.881 -3.055 -4.444 1.00 1.20 C ATOM 302 CD2 LEU A 21 9.937 -5.179 -3.535 1.00 1.31 C ATOM 0 H LEU A 21 12.380 -2.554 0.310 1.00 0.18 H new ATOM 0 HA LEU A 21 11.585 -1.529 -2.338 1.00 0.18 H new ATOM 0 HB2 LEU A 21 12.171 -4.029 -2.313 1.00 0.21 H new ATOM 0 HB3 LEU A 21 10.810 -4.247 -1.231 1.00 0.21 H new ATOM 0 HG LEU A 21 9.331 -3.213 -2.992 1.00 0.70 H new ATOM 0 HD11 LEU A 21 10.202 -3.137 -5.293 1.00 1.20 H new ATOM 0 HD12 LEU A 21 11.062 -2.003 -4.224 1.00 1.20 H new ATOM 0 HD13 LEU A 21 11.825 -3.542 -4.687 1.00 1.20 H new ATOM 0 HD21 LEU A 21 9.267 -5.232 -4.393 1.00 1.31 H new ATOM 0 HD22 LEU A 21 10.857 -5.719 -3.759 1.00 1.31 H new ATOM 0 HD23 LEU A 21 9.453 -5.630 -2.669 1.00 1.31 H new ATOM 314 N CYS A 22 9.124 -1.390 -1.571 1.00 0.20 N ATOM 315 CA CYS A 22 7.845 -0.944 -1.031 1.00 0.21 C ATOM 316 C CYS A 22 6.728 -1.843 -1.544 1.00 0.20 C ATOM 317 O CYS A 22 6.846 -2.429 -2.621 1.00 0.31 O ATOM 318 CB CYS A 22 7.564 0.507 -1.433 1.00 0.24 C ATOM 319 SG CYS A 22 9.037 1.576 -1.489 1.00 0.35 S ATOM 0 H CYS A 22 9.166 -1.403 -2.590 1.00 0.20 H new ATOM 0 HA CYS A 22 7.890 -1.001 0.057 1.00 0.21 H new ATOM 0 HB2 CYS A 22 7.089 0.513 -2.414 1.00 0.24 H new ATOM 0 HB3 CYS A 22 6.848 0.933 -0.730 1.00 0.24 H new ATOM 324 N TYR A 23 5.646 -1.959 -0.781 1.00 0.21 N ATOM 325 CA TYR A 23 4.530 -2.792 -1.195 1.00 0.20 C ATOM 326 C TYR A 23 3.204 -2.064 -1.036 1.00 0.19 C ATOM 327 O TYR A 23 3.025 -1.238 -0.135 1.00 0.20 O ATOM 328 CB TYR A 23 4.494 -4.112 -0.415 1.00 0.22 C ATOM 329 CG TYR A 23 4.134 -3.971 1.050 1.00 0.21 C ATOM 330 CD1 TYR A 23 2.806 -3.856 1.459 1.00 0.22 C ATOM 331 CD2 TYR A 23 5.121 -3.962 2.025 1.00 0.22 C ATOM 332 CE1 TYR A 23 2.479 -3.734 2.794 1.00 0.23 C ATOM 333 CE2 TYR A 23 4.801 -3.840 3.363 1.00 0.23 C ATOM 334 CZ TYR A 23 3.480 -3.728 3.744 1.00 0.23 C ATOM 335 OH TYR A 23 3.158 -3.607 5.076 1.00 0.25 O ATOM 0 H TYR A 23 5.521 -1.491 0.117 1.00 0.21 H new ATOM 0 HA TYR A 23 4.679 -3.017 -2.251 1.00 0.20 H new ATOM 0 HB2 TYR A 23 3.775 -4.779 -0.889 1.00 0.22 H new ATOM 0 HB3 TYR A 23 5.471 -4.590 -0.491 1.00 0.22 H new ATOM 0 HD1 TYR A 23 2.020 -3.863 0.718 1.00 0.22 H new ATOM 0 HD2 TYR A 23 6.157 -4.052 1.733 1.00 0.22 H new ATOM 0 HE1 TYR A 23 1.445 -3.644 3.094 1.00 0.23 H new ATOM 0 HE2 TYR A 23 5.582 -3.832 4.108 1.00 0.23 H new ATOM 0 HH TYR A 23 3.977 -3.621 5.613 1.00 0.25 H new ATOM 345 N THR A 24 2.286 -2.389 -1.933 1.00 0.18 N ATOM 346 CA THR A 24 0.950 -1.813 -1.931 1.00 0.18 C ATOM 347 C THR A 24 -0.085 -2.924 -1.823 1.00 0.16 C ATOM 348 O THR A 24 -0.305 -3.675 -2.772 1.00 0.18 O ATOM 349 CB THR A 24 0.683 -0.988 -3.205 1.00 0.22 C ATOM 350 OG1 THR A 24 1.665 0.046 -3.336 1.00 0.26 O ATOM 351 CG2 THR A 24 -0.708 -0.369 -3.173 1.00 0.25 C ATOM 0 H THR A 24 2.446 -3.060 -2.684 1.00 0.18 H new ATOM 0 HA THR A 24 0.876 -1.144 -1.073 1.00 0.18 H new ATOM 0 HB THR A 24 0.745 -1.660 -4.061 1.00 0.22 H new ATOM 0 HG1 THR A 24 2.545 -0.306 -3.088 1.00 0.26 H new ATOM 0 HG21 THR A 24 -0.871 0.208 -4.084 1.00 0.25 H new ATOM 0 HG22 THR A 24 -1.456 -1.159 -3.105 1.00 0.25 H new ATOM 0 HG23 THR A 24 -0.794 0.288 -2.307 1.00 0.25 H new ATOM 359 N LYS A 25 -0.719 -3.019 -0.664 1.00 0.16 N ATOM 360 CA LYS A 25 -1.711 -4.055 -0.411 1.00 0.17 C ATOM 361 C LYS A 25 -3.116 -3.549 -0.691 1.00 0.16 C ATOM 362 O LYS A 25 -3.611 -2.670 0.003 1.00 0.19 O ATOM 363 CB LYS A 25 -1.620 -4.505 1.047 1.00 0.23 C ATOM 364 CG LYS A 25 -1.925 -5.975 1.265 1.00 0.35 C ATOM 365 CD LYS A 25 -0.697 -6.831 1.024 1.00 0.60 C ATOM 366 CE LYS A 25 -0.340 -7.657 2.247 1.00 0.69 C ATOM 367 NZ LYS A 25 0.563 -8.790 1.906 1.00 0.75 N ATOM 0 H LYS A 25 -0.563 -2.387 0.121 1.00 0.16 H new ATOM 0 HA LYS A 25 -1.505 -4.893 -1.077 1.00 0.17 H new ATOM 0 HB2 LYS A 25 -0.617 -4.295 1.418 1.00 0.23 H new ATOM 0 HB3 LYS A 25 -2.312 -3.910 1.643 1.00 0.23 H new ATOM 0 HG2 LYS A 25 -2.284 -6.128 2.283 1.00 0.35 H new ATOM 0 HG3 LYS A 25 -2.726 -6.286 0.594 1.00 0.35 H new ATOM 0 HD2 LYS A 25 -0.876 -7.493 0.177 1.00 0.60 H new ATOM 0 HD3 LYS A 25 0.145 -6.192 0.757 1.00 0.60 H new ATOM 0 HE2 LYS A 25 0.142 -7.019 2.988 1.00 0.69 H new ATOM 0 HE3 LYS A 25 -1.251 -8.043 2.703 1.00 0.69 H new ATOM 0 HZ1 LYS A 25 0.239 -9.650 2.392 1.00 0.75 H new ATOM 0 HZ2 LYS A 25 0.549 -8.947 0.878 1.00 0.75 H new ATOM 0 HZ3 LYS A 25 1.532 -8.565 2.209 1.00 0.75 H new ATOM 381 N THR A 26 -3.761 -4.110 -1.706 1.00 0.18 N ATOM 382 CA THR A 26 -5.115 -3.706 -2.046 1.00 0.21 C ATOM 383 C THR A 26 -6.090 -4.827 -1.736 1.00 0.24 C ATOM 384 O THR A 26 -5.949 -5.943 -2.236 1.00 0.28 O ATOM 385 CB THR A 26 -5.249 -3.312 -3.526 1.00 0.26 C ATOM 386 OG1 THR A 26 -5.200 -4.478 -4.356 1.00 0.35 O ATOM 387 CG2 THR A 26 -4.146 -2.348 -3.934 1.00 0.31 C ATOM 0 H THR A 26 -3.371 -4.840 -2.302 1.00 0.18 H new ATOM 0 HA THR A 26 -5.348 -2.829 -1.441 1.00 0.21 H new ATOM 0 HB THR A 26 -6.211 -2.816 -3.656 1.00 0.26 H new ATOM 0 HG1 THR A 26 -5.565 -5.244 -3.866 1.00 0.35 H new ATOM 0 HG21 THR A 26 -4.263 -2.085 -4.985 1.00 0.31 H new ATOM 0 HG22 THR A 26 -4.207 -1.446 -3.325 1.00 0.31 H new ATOM 0 HG23 THR A 26 -3.176 -2.821 -3.785 1.00 0.31 H new ATOM 395 N TRP A 27 -7.081 -4.525 -0.911 1.00 0.25 N ATOM 396 CA TRP A 27 -8.068 -5.523 -0.522 1.00 0.31 C ATOM 397 C TRP A 27 -9.416 -4.880 -0.194 1.00 0.37 C ATOM 398 O TRP A 27 -9.531 -3.657 -0.019 1.00 0.38 O ATOM 399 CB TRP A 27 -7.557 -6.343 0.676 1.00 0.32 C ATOM 400 CG TRP A 27 -6.925 -5.494 1.734 1.00 0.30 C ATOM 401 CD1 TRP A 27 -7.237 -4.206 2.007 1.00 0.31 C ATOM 402 CD2 TRP A 27 -5.886 -5.855 2.654 1.00 0.32 C ATOM 403 NE1 TRP A 27 -6.459 -3.727 3.020 1.00 0.32 N ATOM 404 CE2 TRP A 27 -5.625 -4.719 3.444 1.00 0.32 C ATOM 405 CE3 TRP A 27 -5.149 -7.016 2.892 1.00 0.35 C ATOM 406 CZ2 TRP A 27 -4.666 -4.708 4.448 1.00 0.36 C ATOM 407 CZ3 TRP A 27 -4.195 -7.001 3.894 1.00 0.39 C ATOM 408 CH2 TRP A 27 -3.963 -5.855 4.661 1.00 0.39 C ATOM 0 H TRP A 27 -7.224 -3.603 -0.499 1.00 0.25 H new ATOM 0 HA TRP A 27 -8.218 -6.192 -1.369 1.00 0.31 H new ATOM 0 HB2 TRP A 27 -8.388 -6.898 1.111 1.00 0.32 H new ATOM 0 HB3 TRP A 27 -6.832 -7.077 0.325 1.00 0.32 H new ATOM 0 HD1 TRP A 27 -7.997 -3.636 1.494 1.00 0.31 H new ATOM 0 HE1 TRP A 27 -6.495 -2.781 3.399 1.00 0.32 H new ATOM 0 HE3 TRP A 27 -5.320 -7.907 2.306 1.00 0.35 H new ATOM 0 HZ2 TRP A 27 -4.484 -3.822 5.039 1.00 0.36 H new ATOM 0 HZ3 TRP A 27 -3.618 -7.893 4.088 1.00 0.39 H new ATOM 0 HH2 TRP A 27 -3.212 -5.880 5.437 1.00 0.39 H new ATOM 419 N CYS A 28 -10.423 -5.732 -0.090 1.00 0.45 N ATOM 420 CA CYS A 28 -11.787 -5.304 0.189 1.00 0.54 C ATOM 421 C CYS A 28 -12.622 -6.467 0.712 1.00 0.62 C ATOM 422 O CYS A 28 -12.730 -7.505 0.059 1.00 0.64 O ATOM 423 CB CYS A 28 -12.427 -4.757 -1.084 1.00 0.59 C ATOM 424 SG CYS A 28 -12.578 -2.947 -1.132 1.00 1.31 S ATOM 0 H CYS A 28 -10.319 -6.741 -0.197 1.00 0.45 H new ATOM 0 HA CYS A 28 -11.753 -4.525 0.950 1.00 0.54 H new ATOM 0 HB2 CYS A 28 -11.838 -5.083 -1.941 1.00 0.59 H new ATOM 0 HB3 CYS A 28 -13.419 -5.195 -1.194 1.00 0.59 H new ATOM 0 HG CYS A 28 -11.949 -2.487 -2.172 1.00 1.31 H new ATOM 534 N LYS A 37 -13.032 0.966 0.938 1.00 0.68 N ATOM 535 CA LYS A 37 -11.957 0.029 0.629 1.00 0.57 C ATOM 536 C LYS A 37 -10.734 0.243 1.514 1.00 0.52 C ATOM 537 O LYS A 37 -10.484 1.349 1.998 1.00 0.60 O ATOM 538 CB LYS A 37 -11.562 0.163 -0.841 1.00 0.62 C ATOM 539 CG LYS A 37 -11.816 1.541 -1.419 1.00 0.84 C ATOM 540 CD LYS A 37 -10.941 2.602 -0.772 1.00 1.27 C ATOM 541 CE LYS A 37 -11.226 3.981 -1.342 1.00 1.92 C ATOM 542 NZ LYS A 37 -10.360 5.026 -0.728 1.00 2.59 N ATOM 0 HA LYS A 37 -12.331 -0.976 0.825 1.00 0.57 H new ATOM 0 HB2 LYS A 37 -10.504 -0.076 -0.946 1.00 0.62 H new ATOM 0 HB3 LYS A 37 -12.115 -0.573 -1.425 1.00 0.62 H new ATOM 0 HG2 LYS A 37 -11.630 1.523 -2.493 1.00 0.84 H new ATOM 0 HG3 LYS A 37 -12.865 1.804 -1.282 1.00 0.84 H new ATOM 0 HD2 LYS A 37 -11.112 2.609 0.304 1.00 1.27 H new ATOM 0 HD3 LYS A 37 -9.891 2.353 -0.926 1.00 1.27 H new ATOM 0 HE2 LYS A 37 -11.069 3.967 -2.421 1.00 1.92 H new ATOM 0 HE3 LYS A 37 -12.273 4.233 -1.175 1.00 1.92 H new ATOM 0 HZ1 LYS A 37 -10.586 5.952 -1.144 1.00 2.59 H new ATOM 0 HZ2 LYS A 37 -10.528 5.057 0.298 1.00 2.59 H new ATOM 0 HZ3 LYS A 37 -9.361 4.799 -0.909 1.00 2.59 H new ATOM 556 N VAL A 38 -9.957 -0.818 1.704 1.00 0.44 N ATOM 557 CA VAL A 38 -8.767 -0.741 2.545 1.00 0.42 C ATOM 558 C VAL A 38 -7.509 -1.053 1.745 1.00 0.33 C ATOM 559 O VAL A 38 -7.565 -1.748 0.731 1.00 0.29 O ATOM 560 CB VAL A 38 -8.867 -1.704 3.747 1.00 0.50 C ATOM 561 CG1 VAL A 38 -7.727 -1.482 4.736 1.00 1.00 C ATOM 562 CG2 VAL A 38 -10.207 -1.533 4.436 1.00 1.21 C ATOM 0 H VAL A 38 -10.127 -1.735 1.291 1.00 0.44 H new ATOM 0 HA VAL A 38 -8.704 0.281 2.919 1.00 0.42 H new ATOM 0 HB VAL A 38 -8.784 -2.724 3.372 1.00 0.50 H new ATOM 0 HG11 VAL A 38 -7.828 -2.177 5.570 1.00 1.00 H new ATOM 0 HG12 VAL A 38 -6.773 -1.652 4.236 1.00 1.00 H new ATOM 0 HG13 VAL A 38 -7.764 -0.459 5.110 1.00 1.00 H new ATOM 0 HG21 VAL A 38 -10.270 -2.216 5.283 1.00 1.21 H new ATOM 0 HG22 VAL A 38 -10.306 -0.507 4.789 1.00 1.21 H new ATOM 0 HG23 VAL A 38 -11.009 -1.754 3.732 1.00 1.21 H new ATOM 572 N ILE A 39 -6.386 -0.504 2.193 1.00 0.33 N ATOM 573 CA ILE A 39 -5.102 -0.724 1.536 1.00 0.28 C ATOM 574 C ILE A 39 -3.951 -0.617 2.540 1.00 0.33 C ATOM 575 O ILE A 39 -3.903 0.319 3.333 1.00 0.55 O ATOM 576 CB ILE A 39 -4.885 0.275 0.375 1.00 0.32 C ATOM 577 CG1 ILE A 39 -5.766 -0.102 -0.819 1.00 0.31 C ATOM 578 CG2 ILE A 39 -3.419 0.324 -0.035 1.00 0.36 C ATOM 579 CD1 ILE A 39 -5.721 0.899 -1.952 1.00 0.40 C ATOM 0 H ILE A 39 -6.338 0.100 3.013 1.00 0.33 H new ATOM 0 HA ILE A 39 -5.116 -1.732 1.122 1.00 0.28 H new ATOM 0 HB ILE A 39 -5.170 1.269 0.720 1.00 0.32 H new ATOM 0 HG12 ILE A 39 -5.454 -1.076 -1.195 1.00 0.31 H new ATOM 0 HG13 ILE A 39 -6.797 -0.206 -0.480 1.00 0.31 H new ATOM 0 HG21 ILE A 39 -3.293 1.034 -0.853 1.00 0.36 H new ATOM 0 HG22 ILE A 39 -2.814 0.639 0.815 1.00 0.36 H new ATOM 0 HG23 ILE A 39 -3.099 -0.666 -0.361 1.00 0.36 H new ATOM 0 HD11 ILE A 39 -6.370 0.563 -2.761 1.00 0.40 H new ATOM 0 HD12 ILE A 39 -6.062 1.870 -1.593 1.00 0.40 H new ATOM 0 HD13 ILE A 39 -4.699 0.986 -2.320 1.00 0.40 H new ATOM 591 N GLU A 40 -3.030 -1.582 2.506 1.00 0.22 N ATOM 592 CA GLU A 40 -1.883 -1.573 3.418 1.00 0.24 C ATOM 593 C GLU A 40 -0.590 -1.198 2.693 1.00 0.26 C ATOM 594 O GLU A 40 -0.111 -1.931 1.830 1.00 0.54 O ATOM 595 CB GLU A 40 -1.721 -2.938 4.097 1.00 0.28 C ATOM 596 CG GLU A 40 -0.632 -2.962 5.157 1.00 0.62 C ATOM 597 CD GLU A 40 -0.887 -1.974 6.278 1.00 1.31 C ATOM 598 OE1 GLU A 40 -0.441 -0.814 6.161 1.00 2.21 O ATOM 599 OE2 GLU A 40 -1.534 -2.362 7.274 1.00 1.43 O ATOM 0 H GLU A 40 -3.054 -2.373 1.863 1.00 0.22 H new ATOM 0 HA GLU A 40 -2.079 -0.816 4.178 1.00 0.24 H new ATOM 0 HB2 GLU A 40 -2.669 -3.222 4.554 1.00 0.28 H new ATOM 0 HB3 GLU A 40 -1.496 -3.688 3.339 1.00 0.28 H new ATOM 0 HG2 GLU A 40 -0.558 -3.967 5.573 1.00 0.62 H new ATOM 0 HG3 GLU A 40 0.328 -2.738 4.692 1.00 0.62 H new ATOM 606 N LEU A 41 -0.029 -0.052 3.067 1.00 0.19 N ATOM 607 CA LEU A 41 1.213 0.447 2.474 1.00 0.22 C ATOM 608 C LEU A 41 2.383 0.210 3.423 1.00 0.21 C ATOM 609 O LEU A 41 2.221 0.288 4.641 1.00 0.29 O ATOM 610 CB LEU A 41 1.083 1.948 2.189 1.00 0.34 C ATOM 611 CG LEU A 41 0.740 2.354 0.748 1.00 0.36 C ATOM 612 CD1 LEU A 41 -0.088 1.288 0.045 1.00 1.06 C ATOM 613 CD2 LEU A 41 0.006 3.686 0.732 1.00 1.30 C ATOM 0 H LEU A 41 -0.419 0.557 3.787 1.00 0.19 H new ATOM 0 HA LEU A 41 1.397 -0.088 1.542 1.00 0.22 H new ATOM 0 HB2 LEU A 41 0.315 2.353 2.848 1.00 0.34 H new ATOM 0 HB3 LEU A 41 2.023 2.428 2.462 1.00 0.34 H new ATOM 0 HG LEU A 41 1.679 2.458 0.204 1.00 0.36 H new ATOM 0 HD11 LEU A 41 -0.310 1.612 -0.972 1.00 1.06 H new ATOM 0 HD12 LEU A 41 0.473 0.354 0.014 1.00 1.06 H new ATOM 0 HD13 LEU A 41 -1.020 1.134 0.589 1.00 1.06 H new ATOM 0 HD21 LEU A 41 -0.230 3.959 -0.297 1.00 1.30 H new ATOM 0 HD22 LEU A 41 -0.917 3.600 1.305 1.00 1.30 H new ATOM 0 HD23 LEU A 41 0.638 4.455 1.176 1.00 1.30 H new ATOM 625 N GLY A 42 3.560 -0.078 2.872 1.00 0.21 N ATOM 626 CA GLY A 42 4.717 -0.310 3.723 1.00 0.22 C ATOM 627 C GLY A 42 5.980 -0.641 2.953 1.00 0.20 C ATOM 628 O GLY A 42 6.045 -0.461 1.736 1.00 0.24 O ATOM 0 H GLY A 42 3.733 -0.154 1.870 1.00 0.21 H new ATOM 0 HA2 GLY A 42 4.894 0.577 4.331 1.00 0.22 H new ATOM 0 HA3 GLY A 42 4.495 -1.127 4.409 1.00 0.22 H new ATOM 632 N CYS A 43 6.988 -1.125 3.675 1.00 0.21 N ATOM 633 CA CYS A 43 8.266 -1.488 3.077 1.00 0.21 C ATOM 634 C CYS A 43 8.522 -2.986 3.207 1.00 0.17 C ATOM 635 O CYS A 43 7.813 -3.687 3.930 1.00 0.22 O ATOM 636 CB CYS A 43 9.399 -0.714 3.750 1.00 0.26 C ATOM 637 SG CYS A 43 9.519 1.029 3.242 1.00 1.25 S ATOM 0 H CYS A 43 6.941 -1.275 4.683 1.00 0.21 H new ATOM 0 HA CYS A 43 8.230 -1.232 2.018 1.00 0.21 H new ATOM 0 HB2 CYS A 43 9.261 -0.757 4.830 1.00 0.26 H new ATOM 0 HB3 CYS A 43 10.344 -1.211 3.529 1.00 0.26 H new ATOM 642 N ALA A 44 9.547 -3.467 2.510 1.00 0.19 N ATOM 643 CA ALA A 44 9.902 -4.880 2.541 1.00 0.19 C ATOM 644 C ALA A 44 11.205 -5.135 1.798 1.00 0.18 C ATOM 645 O ALA A 44 11.509 -4.469 0.810 1.00 0.20 O ATOM 646 CB ALA A 44 8.778 -5.718 1.951 1.00 0.23 C ATOM 0 H ALA A 44 10.148 -2.896 1.915 1.00 0.19 H new ATOM 0 HA ALA A 44 10.048 -5.171 3.581 1.00 0.19 H new ATOM 0 HB1 ALA A 44 9.056 -6.772 1.980 1.00 0.23 H new ATOM 0 HB2 ALA A 44 7.868 -5.567 2.532 1.00 0.23 H new ATOM 0 HB3 ALA A 44 8.604 -5.417 0.918 1.00 0.23 H new ATOM 652 N ALA A 45 11.978 -6.096 2.288 1.00 0.19 N ATOM 653 CA ALA A 45 13.249 -6.442 1.668 1.00 0.21 C ATOM 654 C ALA A 45 13.028 -7.006 0.272 1.00 0.20 C ATOM 655 O ALA A 45 13.897 -6.906 -0.594 1.00 0.22 O ATOM 656 CB ALA A 45 13.999 -7.443 2.531 1.00 0.24 C ATOM 0 H ALA A 45 11.746 -6.649 3.113 1.00 0.19 H new ATOM 0 HA ALA A 45 13.849 -5.536 1.581 1.00 0.21 H new ATOM 0 HB1 ALA A 45 14.948 -7.694 2.056 1.00 0.24 H new ATOM 0 HB2 ALA A 45 14.188 -7.008 3.512 1.00 0.24 H new ATOM 0 HB3 ALA A 45 13.400 -8.347 2.644 1.00 0.24 H new ATOM 662 N THR A 46 11.854 -7.593 0.064 1.00 0.19 N ATOM 663 CA THR A 46 11.507 -8.183 -1.223 1.00 0.21 C ATOM 664 C THR A 46 9.996 -8.199 -1.439 1.00 0.20 C ATOM 665 O THR A 46 9.225 -8.289 -0.484 1.00 0.22 O ATOM 666 CB THR A 46 12.035 -9.624 -1.338 1.00 0.24 C ATOM 667 OG1 THR A 46 11.858 -10.311 -0.094 1.00 0.25 O ATOM 668 CG2 THR A 46 13.503 -9.641 -1.733 1.00 0.31 C ATOM 0 H THR A 46 11.125 -7.673 0.773 1.00 0.19 H new ATOM 0 HA THR A 46 11.975 -7.562 -1.987 1.00 0.21 H new ATOM 0 HB THR A 46 11.466 -10.132 -2.117 1.00 0.24 H new ATOM 0 HG1 THR A 46 12.195 -11.228 -0.176 1.00 0.25 H new ATOM 0 HG21 THR A 46 13.848 -10.672 -1.806 1.00 0.31 H new ATOM 0 HG22 THR A 46 13.626 -9.148 -2.697 1.00 0.31 H new ATOM 0 HG23 THR A 46 14.089 -9.115 -0.979 1.00 0.31 H new ATOM 676 N CYS A 47 9.588 -8.103 -2.703 1.00 0.21 N ATOM 677 CA CYS A 47 8.175 -8.118 -3.071 1.00 0.24 C ATOM 678 C CYS A 47 7.417 -9.218 -2.320 1.00 0.25 C ATOM 679 O CYS A 47 7.657 -10.405 -2.548 1.00 0.32 O ATOM 680 CB CYS A 47 8.038 -8.334 -4.579 1.00 0.29 C ATOM 681 SG CYS A 47 6.320 -8.357 -5.178 1.00 0.32 S ATOM 0 H CYS A 47 10.224 -8.013 -3.496 1.00 0.21 H new ATOM 0 HA CYS A 47 7.741 -7.157 -2.795 1.00 0.24 H new ATOM 0 HB2 CYS A 47 8.581 -7.544 -5.098 1.00 0.29 H new ATOM 0 HB3 CYS A 47 8.516 -9.277 -4.844 1.00 0.29 H new ATOM 686 N PRO A 48 6.490 -8.843 -1.412 1.00 0.27 N ATOM 687 CA PRO A 48 5.705 -9.811 -0.637 1.00 0.33 C ATOM 688 C PRO A 48 4.600 -10.457 -1.470 1.00 0.36 C ATOM 689 O PRO A 48 4.260 -9.970 -2.549 1.00 0.36 O ATOM 690 CB PRO A 48 5.112 -8.951 0.477 1.00 0.38 C ATOM 691 CG PRO A 48 4.941 -7.623 -0.157 1.00 0.49 C ATOM 692 CD PRO A 48 6.128 -7.452 -1.062 1.00 0.35 C ATOM 0 HA PRO A 48 6.307 -10.646 -0.278 1.00 0.33 H new ATOM 0 HB2 PRO A 48 4.162 -9.352 0.829 1.00 0.38 H new ATOM 0 HB3 PRO A 48 5.776 -8.900 1.340 1.00 0.38 H new ATOM 0 HG2 PRO A 48 4.009 -7.574 -0.720 1.00 0.49 H new ATOM 0 HG3 PRO A 48 4.902 -6.833 0.593 1.00 0.49 H new ATOM 0 HD2 PRO A 48 5.879 -6.866 -1.947 1.00 0.35 H new ATOM 0 HD3 PRO A 48 6.947 -6.937 -0.559 1.00 0.35 H new ATOM 700 N THR A 49 4.044 -11.555 -0.965 1.00 0.42 N ATOM 701 CA THR A 49 2.986 -12.274 -1.670 1.00 0.49 C ATOM 702 C THR A 49 1.624 -12.081 -1.015 1.00 0.50 C ATOM 703 O THR A 49 1.524 -11.643 0.132 1.00 0.54 O ATOM 704 CB THR A 49 3.288 -13.781 -1.749 1.00 0.63 C ATOM 705 OG1 THR A 49 3.722 -14.264 -0.472 1.00 0.69 O ATOM 706 CG2 THR A 49 4.353 -14.062 -2.795 1.00 0.68 C ATOM 0 H THR A 49 4.308 -11.967 -0.070 1.00 0.42 H new ATOM 0 HA THR A 49 2.955 -11.854 -2.675 1.00 0.49 H new ATOM 0 HB THR A 49 2.373 -14.299 -2.037 1.00 0.63 H new ATOM 0 HG1 THR A 49 3.910 -15.224 -0.532 1.00 0.69 H new ATOM 0 HG21 THR A 49 4.551 -15.133 -2.834 1.00 0.68 H new ATOM 0 HG22 THR A 49 4.004 -13.722 -3.770 1.00 0.68 H new ATOM 0 HG23 THR A 49 5.269 -13.533 -2.533 1.00 0.68 H new ATOM 714 N VAL A 50 0.580 -12.418 -1.764 1.00 0.54 N ATOM 715 CA VAL A 50 -0.795 -12.296 -1.283 1.00 0.58 C ATOM 716 C VAL A 50 -1.627 -13.513 -1.674 1.00 0.75 C ATOM 717 O VAL A 50 -1.110 -14.475 -2.243 1.00 0.84 O ATOM 718 CB VAL A 50 -1.479 -11.036 -1.842 1.00 0.50 C ATOM 719 CG1 VAL A 50 -0.815 -9.779 -1.306 1.00 0.42 C ATOM 720 CG2 VAL A 50 -1.462 -11.049 -3.364 1.00 0.57 C ATOM 0 H VAL A 50 0.659 -12.781 -2.714 1.00 0.54 H new ATOM 0 HA VAL A 50 -0.738 -12.224 -0.197 1.00 0.58 H new ATOM 0 HB VAL A 50 -2.518 -11.036 -1.512 1.00 0.50 H new ATOM 0 HG11 VAL A 50 -1.315 -8.901 -1.715 1.00 0.42 H new ATOM 0 HG12 VAL A 50 -0.887 -9.765 -0.219 1.00 0.42 H new ATOM 0 HG13 VAL A 50 0.235 -9.768 -1.600 1.00 0.42 H new ATOM 0 HG21 VAL A 50 -1.950 -10.150 -3.741 1.00 0.57 H new ATOM 0 HG22 VAL A 50 -0.431 -11.077 -3.716 1.00 0.57 H new ATOM 0 HG23 VAL A 50 -1.993 -11.929 -3.726 1.00 0.57 H new ATOM 730 N GLU A 51 -2.921 -13.462 -1.366 1.00 0.81 N ATOM 731 CA GLU A 51 -3.826 -14.559 -1.689 1.00 0.98 C ATOM 732 C GLU A 51 -4.819 -14.147 -2.780 1.00 0.93 C ATOM 733 O GLU A 51 -4.461 -13.419 -3.707 1.00 0.92 O ATOM 734 CB GLU A 51 -4.562 -15.038 -0.434 1.00 1.09 C ATOM 735 CG GLU A 51 -5.372 -13.957 0.260 1.00 0.99 C ATOM 736 CD GLU A 51 -6.090 -14.474 1.490 1.00 1.22 C ATOM 737 OE1 GLU A 51 -7.209 -15.011 1.342 1.00 1.39 O ATOM 738 OE2 GLU A 51 -5.534 -14.343 2.600 1.00 1.31 O ATOM 0 H GLU A 51 -3.364 -12.674 -0.894 1.00 0.81 H new ATOM 0 HA GLU A 51 -3.231 -15.388 -2.073 1.00 0.98 H new ATOM 0 HB2 GLU A 51 -5.227 -15.857 -0.706 1.00 1.09 H new ATOM 0 HB3 GLU A 51 -3.834 -15.440 0.270 1.00 1.09 H new ATOM 0 HG2 GLU A 51 -4.711 -13.138 0.545 1.00 0.99 H new ATOM 0 HG3 GLU A 51 -6.102 -13.549 -0.439 1.00 0.99 H new ATOM 745 N SER A 52 -6.064 -14.610 -2.669 1.00 0.98 N ATOM 746 CA SER A 52 -7.086 -14.304 -3.664 1.00 0.97 C ATOM 747 C SER A 52 -7.683 -12.908 -3.484 1.00 0.78 C ATOM 748 O SER A 52 -7.366 -11.990 -4.242 1.00 0.75 O ATOM 749 CB SER A 52 -8.198 -15.352 -3.615 1.00 1.11 C ATOM 750 OG SER A 52 -9.196 -15.083 -4.583 1.00 1.15 O ATOM 0 H SER A 52 -6.387 -15.197 -1.900 1.00 0.98 H new ATOM 0 HA SER A 52 -6.597 -14.325 -4.638 1.00 0.97 H new ATOM 0 HB2 SER A 52 -7.776 -16.342 -3.788 1.00 1.11 H new ATOM 0 HB3 SER A 52 -8.645 -15.366 -2.621 1.00 1.11 H new ATOM 0 HG SER A 52 -9.894 -15.769 -4.532 1.00 1.15 H new ATOM 756 N TYR A 53 -8.547 -12.753 -2.482 1.00 0.73 N ATOM 757 CA TYR A 53 -9.208 -11.471 -2.230 1.00 0.62 C ATOM 758 C TYR A 53 -8.200 -10.349 -2.015 1.00 0.57 C ATOM 759 O TYR A 53 -8.517 -9.175 -2.204 1.00 0.72 O ATOM 760 CB TYR A 53 -10.140 -11.575 -1.015 1.00 0.64 C ATOM 761 CG TYR A 53 -9.461 -11.326 0.319 1.00 0.69 C ATOM 762 CD1 TYR A 53 -8.803 -12.354 0.988 1.00 0.93 C ATOM 763 CD2 TYR A 53 -9.472 -10.067 0.904 1.00 0.66 C ATOM 764 CE1 TYR A 53 -8.177 -12.131 2.201 1.00 1.05 C ATOM 765 CE2 TYR A 53 -8.847 -9.837 2.116 1.00 0.77 C ATOM 766 CZ TYR A 53 -8.226 -10.867 2.771 1.00 0.94 C ATOM 767 OH TYR A 53 -7.583 -10.646 3.967 1.00 1.10 O ATOM 0 H TYR A 53 -8.806 -13.496 -1.833 1.00 0.73 H new ATOM 0 HA TYR A 53 -9.797 -11.230 -3.115 1.00 0.62 H new ATOM 0 HB2 TYR A 53 -10.953 -10.859 -1.134 1.00 0.64 H new ATOM 0 HB3 TYR A 53 -10.589 -12.568 -1.001 1.00 0.64 H new ATOM 0 HD1 TYR A 53 -8.781 -13.342 0.553 1.00 0.93 H new ATOM 0 HD2 TYR A 53 -9.977 -9.254 0.404 1.00 0.66 H new ATOM 0 HE1 TYR A 53 -7.655 -12.934 2.700 1.00 1.05 H new ATOM 0 HE2 TYR A 53 -8.849 -8.846 2.546 1.00 0.77 H new ATOM 0 HH TYR A 53 -7.707 -9.712 4.238 1.00 1.10 H new ATOM 777 N GLN A 54 -6.988 -10.712 -1.621 1.00 0.61 N ATOM 778 CA GLN A 54 -5.946 -9.734 -1.365 1.00 0.70 C ATOM 779 C GLN A 54 -4.972 -9.650 -2.542 1.00 0.66 C ATOM 780 O GLN A 54 -4.585 -10.667 -3.117 1.00 0.81 O ATOM 781 CB GLN A 54 -5.235 -10.120 -0.070 1.00 0.85 C ATOM 782 CG GLN A 54 -3.883 -9.467 0.145 1.00 0.89 C ATOM 783 CD GLN A 54 -2.980 -10.335 0.995 1.00 1.62 C ATOM 784 OE1 GLN A 54 -3.148 -11.646 0.872 1.00 2.37 O flip ATOM 785 NE2 GLN A 54 -2.146 -9.840 1.748 1.00 1.90 N flip ATOM 0 H GLN A 54 -6.703 -11.680 -1.472 1.00 0.61 H new ATOM 0 HA GLN A 54 -6.384 -8.742 -1.254 1.00 0.70 H new ATOM 0 HB2 GLN A 54 -5.881 -9.865 0.770 1.00 0.85 H new ATOM 0 HB3 GLN A 54 -5.104 -11.202 -0.055 1.00 0.85 H new ATOM 0 HG2 GLN A 54 -3.409 -9.281 -0.819 1.00 0.89 H new ATOM 0 HG3 GLN A 54 -4.017 -8.498 0.626 1.00 0.89 H new ATOM 0 HE21 GLN A 54 -2.053 -8.826 1.810 1.00 1.90 H new ATOM 0 HE22 GLN A 54 -1.547 -10.443 2.312 1.00 1.90 H new ATOM 794 N ASP A 55 -4.585 -8.423 -2.892 1.00 0.50 N ATOM 795 CA ASP A 55 -3.670 -8.186 -4.007 1.00 0.46 C ATOM 796 C ASP A 55 -2.497 -7.324 -3.557 1.00 0.40 C ATOM 797 O ASP A 55 -2.559 -6.687 -2.505 1.00 0.38 O ATOM 798 CB ASP A 55 -4.405 -7.501 -5.161 1.00 0.49 C ATOM 799 CG ASP A 55 -4.154 -8.181 -6.492 1.00 0.70 C ATOM 800 OD1 ASP A 55 -4.839 -9.183 -6.787 1.00 0.90 O ATOM 801 OD2 ASP A 55 -3.270 -7.712 -7.241 1.00 0.84 O ATOM 0 H ASP A 55 -4.893 -7.575 -2.416 1.00 0.50 H new ATOM 0 HA ASP A 55 -3.290 -9.148 -4.350 1.00 0.46 H new ATOM 0 HB2 ASP A 55 -5.475 -7.497 -4.955 1.00 0.49 H new ATOM 0 HB3 ASP A 55 -4.088 -6.460 -5.223 1.00 0.49 H new ATOM 806 N ILE A 56 -1.426 -7.303 -4.348 1.00 0.38 N ATOM 807 CA ILE A 56 -0.254 -6.514 -3.989 1.00 0.34 C ATOM 808 C ILE A 56 0.544 -6.037 -5.203 1.00 0.33 C ATOM 809 O ILE A 56 0.566 -6.685 -6.250 1.00 0.36 O ATOM 810 CB ILE A 56 0.682 -7.314 -3.068 1.00 0.37 C ATOM 811 CG1 ILE A 56 1.791 -6.417 -2.529 1.00 0.62 C ATOM 812 CG2 ILE A 56 1.270 -8.510 -3.806 1.00 0.49 C ATOM 813 CD1 ILE A 56 1.891 -6.438 -1.024 1.00 0.55 C ATOM 0 H ILE A 56 -1.347 -7.815 -5.227 1.00 0.38 H new ATOM 0 HA ILE A 56 -0.637 -5.635 -3.471 1.00 0.34 H new ATOM 0 HB ILE A 56 0.100 -7.687 -2.226 1.00 0.37 H new ATOM 0 HG12 ILE A 56 2.744 -6.732 -2.955 1.00 0.62 H new ATOM 0 HG13 ILE A 56 1.616 -5.394 -2.861 1.00 0.62 H new ATOM 0 HG21 ILE A 56 1.929 -9.062 -3.136 1.00 0.49 H new ATOM 0 HG22 ILE A 56 0.464 -9.163 -4.142 1.00 0.49 H new ATOM 0 HG23 ILE A 56 1.838 -8.162 -4.669 1.00 0.49 H new ATOM 0 HD11 ILE A 56 2.699 -5.780 -0.704 1.00 0.55 H new ATOM 0 HD12 ILE A 56 0.951 -6.095 -0.592 1.00 0.55 H new ATOM 0 HD13 ILE A 56 2.096 -7.454 -0.687 1.00 0.55 H new ATOM 825 N LYS A 57 1.196 -4.889 -5.036 1.00 0.34 N ATOM 826 CA LYS A 57 2.044 -4.305 -6.070 1.00 0.36 C ATOM 827 C LYS A 57 3.344 -3.832 -5.431 1.00 0.33 C ATOM 828 O LYS A 57 3.336 -2.976 -4.548 1.00 0.53 O ATOM 829 CB LYS A 57 1.346 -3.141 -6.768 1.00 0.40 C ATOM 830 CG LYS A 57 -0.050 -3.480 -7.262 1.00 1.32 C ATOM 831 CD LYS A 57 -1.119 -3.023 -6.283 1.00 1.62 C ATOM 832 CE LYS A 57 -1.322 -1.518 -6.345 1.00 2.06 C ATOM 833 NZ LYS A 57 -1.704 -1.066 -7.711 1.00 2.48 N ATOM 0 H LYS A 57 1.151 -4.338 -4.179 1.00 0.34 H new ATOM 0 HA LYS A 57 2.253 -5.063 -6.825 1.00 0.36 H new ATOM 0 HB2 LYS A 57 1.284 -2.299 -6.079 1.00 0.40 H new ATOM 0 HB3 LYS A 57 1.953 -2.818 -7.613 1.00 0.40 H new ATOM 0 HG2 LYS A 57 -0.218 -3.009 -8.230 1.00 1.32 H new ATOM 0 HG3 LYS A 57 -0.131 -4.556 -7.413 1.00 1.32 H new ATOM 0 HD2 LYS A 57 -2.059 -3.528 -6.507 1.00 1.62 H new ATOM 0 HD3 LYS A 57 -0.835 -3.312 -5.271 1.00 1.62 H new ATOM 0 HE2 LYS A 57 -2.097 -1.227 -5.636 1.00 2.06 H new ATOM 0 HE3 LYS A 57 -0.405 -1.015 -6.039 1.00 2.06 H new ATOM 0 HZ1 LYS A 57 -2.491 -0.389 -7.645 1.00 2.48 H new ATOM 0 HZ2 LYS A 57 -0.889 -0.606 -8.165 1.00 2.48 H new ATOM 0 HZ3 LYS A 57 -1.999 -1.886 -8.278 1.00 2.48 H new ATOM 847 N CYS A 58 4.458 -4.391 -5.882 1.00 0.23 N ATOM 848 CA CYS A 58 5.761 -4.055 -5.319 1.00 0.21 C ATOM 849 C CYS A 58 6.562 -3.127 -6.225 1.00 0.17 C ATOM 850 O CYS A 58 6.715 -3.377 -7.420 1.00 0.29 O ATOM 851 CB CYS A 58 6.545 -5.338 -5.044 1.00 0.31 C ATOM 852 SG CYS A 58 5.516 -6.683 -4.373 1.00 1.04 S ATOM 0 H CYS A 58 4.487 -5.078 -6.635 1.00 0.23 H new ATOM 0 HA CYS A 58 5.592 -3.518 -4.386 1.00 0.21 H new ATOM 0 HB2 CYS A 58 7.013 -5.675 -5.969 1.00 0.31 H new ATOM 0 HB3 CYS A 58 7.349 -5.120 -4.341 1.00 0.31 H new ATOM 857 N CYS A 59 7.068 -2.051 -5.629 1.00 0.20 N ATOM 858 CA CYS A 59 7.870 -1.070 -6.346 1.00 0.22 C ATOM 859 C CYS A 59 9.015 -0.592 -5.466 1.00 0.18 C ATOM 860 O CYS A 59 8.916 -0.619 -4.241 1.00 0.30 O ATOM 861 CB CYS A 59 7.019 0.126 -6.762 1.00 0.38 C ATOM 862 SG CYS A 59 5.429 -0.309 -7.538 1.00 0.68 S ATOM 0 H CYS A 59 6.934 -1.837 -4.641 1.00 0.20 H new ATOM 0 HA CYS A 59 8.269 -1.546 -7.242 1.00 0.22 H new ATOM 0 HB2 CYS A 59 6.823 0.740 -5.883 1.00 0.38 H new ATOM 0 HB3 CYS A 59 7.592 0.739 -7.457 1.00 0.38 H new ATOM 867 N SER A 60 10.095 -0.144 -6.089 1.00 0.20 N ATOM 868 CA SER A 60 11.254 0.336 -5.346 1.00 0.21 C ATOM 869 C SER A 60 11.260 1.861 -5.270 1.00 0.16 C ATOM 870 O SER A 60 12.309 2.478 -5.089 1.00 0.22 O ATOM 871 CB SER A 60 12.542 -0.173 -5.995 1.00 0.31 C ATOM 872 OG SER A 60 13.687 0.311 -5.316 1.00 1.22 O ATOM 0 H SER A 60 10.194 -0.102 -7.103 1.00 0.20 H new ATOM 0 HA SER A 60 11.195 -0.051 -4.329 1.00 0.21 H new ATOM 0 HB2 SER A 60 12.548 -1.263 -5.991 1.00 0.31 H new ATOM 0 HB3 SER A 60 12.575 0.142 -7.038 1.00 0.31 H new ATOM 0 HG SER A 60 13.629 1.286 -5.230 1.00 1.22 H new ATOM 878 N THR A 61 10.078 2.462 -5.397 1.00 0.17 N ATOM 879 CA THR A 61 9.943 3.916 -5.340 1.00 0.18 C ATOM 880 C THR A 61 8.548 4.323 -4.866 1.00 0.15 C ATOM 881 O THR A 61 7.549 3.737 -5.280 1.00 0.15 O ATOM 882 CB THR A 61 10.198 4.567 -6.716 1.00 0.24 C ATOM 883 OG1 THR A 61 9.359 3.964 -7.708 1.00 1.25 O ATOM 884 CG2 THR A 61 11.656 4.436 -7.131 1.00 1.07 C ATOM 0 H THR A 61 9.200 1.964 -5.540 1.00 0.17 H new ATOM 0 HA THR A 61 10.692 4.267 -4.630 1.00 0.18 H new ATOM 0 HB THR A 61 9.961 5.628 -6.632 1.00 0.24 H new ATOM 0 HG1 THR A 61 9.526 4.384 -8.577 1.00 1.25 H new ATOM 0 HG21 THR A 61 11.801 4.905 -8.104 1.00 1.07 H new ATOM 0 HG22 THR A 61 12.290 4.928 -6.393 1.00 1.07 H new ATOM 0 HG23 THR A 61 11.923 3.381 -7.193 1.00 1.07 H new ATOM 892 N ASP A 62 8.490 5.324 -3.987 1.00 0.17 N ATOM 893 CA ASP A 62 7.220 5.821 -3.470 1.00 0.18 C ATOM 894 C ASP A 62 6.292 6.224 -4.610 1.00 0.17 C ATOM 895 O ASP A 62 5.072 6.108 -4.499 1.00 0.18 O ATOM 896 CB ASP A 62 7.452 7.020 -2.547 1.00 0.23 C ATOM 897 CG ASP A 62 8.088 8.191 -3.269 1.00 0.25 C ATOM 898 OD1 ASP A 62 7.343 8.998 -3.861 1.00 0.28 O ATOM 899 OD2 ASP A 62 9.332 8.301 -3.240 1.00 0.29 O ATOM 0 H ASP A 62 9.311 5.806 -3.619 1.00 0.17 H new ATOM 0 HA ASP A 62 6.750 5.018 -2.902 1.00 0.18 H new ATOM 0 HB2 ASP A 62 6.500 7.334 -2.118 1.00 0.23 H new ATOM 0 HB3 ASP A 62 8.091 6.718 -1.717 1.00 0.23 H new ATOM 904 N ASP A 63 6.880 6.704 -5.701 1.00 0.22 N ATOM 905 CA ASP A 63 6.108 7.122 -6.866 1.00 0.27 C ATOM 906 C ASP A 63 5.247 5.975 -7.380 1.00 0.25 C ATOM 907 O ASP A 63 4.179 6.192 -7.955 1.00 0.32 O ATOM 908 CB ASP A 63 7.041 7.614 -7.973 1.00 0.36 C ATOM 909 CG ASP A 63 6.311 7.853 -9.279 1.00 1.08 C ATOM 910 OD1 ASP A 63 5.273 8.546 -9.260 1.00 1.39 O ATOM 911 OD2 ASP A 63 6.779 7.348 -10.322 1.00 1.76 O ATOM 0 H ASP A 63 7.889 6.813 -5.803 1.00 0.22 H new ATOM 0 HA ASP A 63 5.453 7.940 -6.566 1.00 0.27 H new ATOM 0 HB2 ASP A 63 7.523 8.539 -7.654 1.00 0.36 H new ATOM 0 HB3 ASP A 63 7.832 6.881 -8.131 1.00 0.36 H new ATOM 916 N CYS A 64 5.722 4.754 -7.168 1.00 0.25 N ATOM 917 CA CYS A 64 5.005 3.563 -7.604 1.00 0.28 C ATOM 918 C CYS A 64 4.333 2.871 -6.418 1.00 0.25 C ATOM 919 O CYS A 64 3.664 1.850 -6.581 1.00 0.31 O ATOM 920 CB CYS A 64 5.965 2.605 -8.310 1.00 0.32 C ATOM 921 SG CYS A 64 5.181 1.101 -8.987 1.00 0.41 S ATOM 0 H CYS A 64 6.605 4.563 -6.694 1.00 0.25 H new ATOM 0 HA CYS A 64 4.227 3.862 -8.306 1.00 0.28 H new ATOM 0 HB2 CYS A 64 6.457 3.139 -9.123 1.00 0.32 H new ATOM 0 HB3 CYS A 64 6.743 2.308 -7.607 1.00 0.32 H new ATOM 926 N ASN A 65 4.507 3.437 -5.223 1.00 0.24 N ATOM 927 CA ASN A 65 3.904 2.872 -4.017 1.00 0.24 C ATOM 928 C ASN A 65 3.097 3.920 -3.244 1.00 0.25 C ATOM 929 O ASN A 65 3.346 4.144 -2.054 1.00 0.35 O ATOM 930 CB ASN A 65 4.980 2.282 -3.105 1.00 0.25 C ATOM 931 CG ASN A 65 4.433 1.199 -2.192 1.00 0.67 C ATOM 932 OD1 ASN A 65 4.485 0.016 -2.523 1.00 1.59 O ATOM 933 ND2 ASN A 65 3.899 1.597 -1.039 1.00 0.46 N ATOM 0 H ASN A 65 5.057 4.281 -5.065 1.00 0.24 H new ATOM 0 HA ASN A 65 3.224 2.082 -4.336 1.00 0.24 H new ATOM 0 HB2 ASN A 65 5.783 1.868 -3.715 1.00 0.25 H new ATOM 0 HB3 ASN A 65 5.416 3.077 -2.501 1.00 0.25 H new ATOM 0 HD21 ASN A 65 3.513 0.910 -0.392 1.00 0.46 H new ATOM 0 HD22 ASN A 65 3.876 2.589 -0.803 1.00 0.46 H new ATOM 940 N PRO A 66 2.138 4.600 -3.912 1.00 0.25 N ATOM 941 CA PRO A 66 1.285 5.600 -3.286 1.00 0.29 C ATOM 942 C PRO A 66 -0.083 5.032 -2.924 1.00 0.31 C ATOM 943 O PRO A 66 -0.257 3.816 -2.835 1.00 0.64 O ATOM 944 CB PRO A 66 1.150 6.608 -4.415 1.00 0.34 C ATOM 945 CG PRO A 66 1.019 5.751 -5.630 1.00 0.46 C ATOM 946 CD PRO A 66 1.828 4.501 -5.354 1.00 0.30 C ATOM 0 HA PRO A 66 1.684 5.995 -2.352 1.00 0.29 H new ATOM 0 HB2 PRO A 66 0.279 7.249 -4.279 1.00 0.34 H new ATOM 0 HB3 PRO A 66 2.020 7.262 -4.476 1.00 0.34 H new ATOM 0 HG2 PRO A 66 -0.025 5.504 -5.822 1.00 0.46 H new ATOM 0 HG3 PRO A 66 1.392 6.269 -6.514 1.00 0.46 H new ATOM 0 HD2 PRO A 66 1.261 3.598 -5.581 1.00 0.30 H new ATOM 0 HD3 PRO A 66 2.735 4.469 -5.958 1.00 0.30 H new ATOM 954 N HIS A 67 -1.049 5.918 -2.717 1.00 0.26 N ATOM 955 CA HIS A 67 -2.406 5.502 -2.396 1.00 0.30 C ATOM 956 C HIS A 67 -3.306 5.680 -3.621 1.00 0.39 C ATOM 957 O HIS A 67 -3.478 6.799 -4.104 1.00 0.56 O ATOM 958 CB HIS A 67 -2.953 6.309 -1.220 1.00 0.39 C ATOM 959 CG HIS A 67 -3.859 5.518 -0.331 1.00 0.44 C ATOM 960 ND1 HIS A 67 -3.591 4.498 0.517 1.00 0.59 N flip ATOM 961 CD2 HIS A 67 -5.218 5.738 -0.247 1.00 0.46 C flip ATOM 962 CE1 HIS A 67 -4.781 4.124 1.092 1.00 0.64 C flip ATOM 963 NE2 HIS A 67 -5.748 4.888 0.616 1.00 0.56 N flip ATOM 0 H HIS A 67 -0.917 6.928 -2.766 1.00 0.26 H new ATOM 0 HA HIS A 67 -2.391 4.450 -2.112 1.00 0.30 H new ATOM 0 HB2 HIS A 67 -2.119 6.690 -0.631 1.00 0.39 H new ATOM 0 HB3 HIS A 67 -3.495 7.174 -1.602 1.00 0.39 H new ATOM 0 HD2 HIS A 67 -5.764 6.488 -0.800 1.00 0.46 H new ATOM 0 HE1 HIS A 67 -4.906 3.333 1.816 1.00 0.64 H new ATOM 0 HE2 HIS A 67 -6.734 4.832 0.871 1.00 0.56 H new ATOM 972 N PRO A 68 -3.888 4.583 -4.145 1.00 0.43 N ATOM 973 CA PRO A 68 -4.762 4.634 -5.327 1.00 0.57 C ATOM 974 C PRO A 68 -5.842 5.706 -5.227 1.00 0.75 C ATOM 975 O PRO A 68 -6.350 6.180 -6.244 1.00 0.94 O ATOM 976 CB PRO A 68 -5.382 3.238 -5.346 1.00 0.71 C ATOM 977 CG PRO A 68 -4.330 2.379 -4.750 1.00 0.86 C ATOM 978 CD PRO A 68 -3.756 3.202 -3.635 1.00 0.53 C ATOM 0 HA PRO A 68 -4.213 4.893 -6.232 1.00 0.57 H new ATOM 0 HB2 PRO A 68 -6.305 3.202 -4.767 1.00 0.71 H new ATOM 0 HB3 PRO A 68 -5.629 2.923 -6.360 1.00 0.71 H new ATOM 0 HG2 PRO A 68 -4.746 1.443 -4.378 1.00 0.86 H new ATOM 0 HG3 PRO A 68 -3.567 2.119 -5.484 1.00 0.86 H new ATOM 0 HD2 PRO A 68 -4.305 3.061 -2.704 1.00 0.53 H new ATOM 0 HD3 PRO A 68 -2.716 2.943 -3.435 1.00 0.53 H new