USER MOD reduce.3.24.130724 H: found=0, std=0, add=429, rem=0, adj=20 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+ -127:sc= -1.01! (180deg=-2.76!) USER MOD Set 1.2: A 54 GLN : amide:sc= -8.44! C(o=-9.4!,f=-9.9!) USER MOD Single : A 1 ILE N :NH3+ 145:sc= -0.049 (180deg=-0.41) USER MOD Single : A 2 THR OG1 : rot 89:sc= 0.278 USER MOD Single : A 4 TYR OH : rot 113:sc= 0.12 USER MOD Single : A 5 LYS NZ :NH3+ 164:sc= -0.054 (180deg=-0.325) USER MOD Single : A 6 THR OG1 : rot -98:sc= -1.29 USER MOD Single : A 11 THR OG1 : rot -73:sc= 0.168 USER MOD Single : A 12 SER OG : rot 180:sc= -1.3 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -3.9 K(o=-3.9,f=-0.62) USER MOD Single : A 20 ASN : amide:sc= -0.591 K(o=-0.59,f=-5.1!) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot -159:sc= -0.501 USER MOD Single : A 26 THR OG1 : rot 24:sc= -1.32! USER MOD Single : A 28 CYS SG : rot -48:sc= 0.0671 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 -106:sc= 0.847 USER MOD Single : A 57 LYS NZ :NH3+ 134:sc= -1.19 (180deg=-3.68!) USER MOD Single : A 60 SER OG : rot 180:sc= 0 USER MOD Single : A 61 THR OG1 : rot 180:sc= 0 USER MOD Single : A 65 ASN : amide:sc= -18.7! C(o=-19!,f=-26!) USER MOD Single : A 67 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 15.913 4.728 -0.153 1.00 0.29 N ATOM 2 CA ILE A 1 14.605 4.588 -0.841 1.00 0.23 C ATOM 3 C ILE A 1 13.465 5.087 0.038 1.00 0.20 C ATOM 4 O ILE A 1 13.550 5.043 1.264 1.00 0.27 O ATOM 5 CB ILE A 1 14.330 3.121 -1.227 1.00 0.22 C ATOM 6 CG1 ILE A 1 12.952 2.984 -1.880 1.00 0.20 C ATOM 7 CG2 ILE A 1 14.431 2.225 -0.004 1.00 0.28 C ATOM 8 CD1 ILE A 1 12.638 1.584 -2.362 1.00 0.19 C ATOM 0 H1 ILE A 1 16.531 3.934 -0.416 1.00 0.29 H new ATOM 0 H2 ILE A 1 16.360 5.623 -0.436 1.00 0.29 H new ATOM 0 H3 ILE A 1 15.766 4.725 0.877 1.00 0.29 H new ATOM 0 HA ILE A 1 14.657 5.194 -1.745 1.00 0.23 H new ATOM 0 HB ILE A 1 15.083 2.808 -1.950 1.00 0.22 H new ATOM 0 HG12 ILE A 1 12.189 3.291 -1.164 1.00 0.20 H new ATOM 0 HG13 ILE A 1 12.891 3.671 -2.724 1.00 0.20 H new ATOM 0 HG21 ILE A 1 14.234 1.192 -0.292 1.00 0.28 H new ATOM 0 HG22 ILE A 1 15.433 2.299 0.420 1.00 0.28 H new ATOM 0 HG23 ILE A 1 13.699 2.540 0.739 1.00 0.28 H new ATOM 0 HD11 ILE A 1 11.645 1.568 -2.812 1.00 0.19 H new ATOM 0 HD12 ILE A 1 13.377 1.280 -3.103 1.00 0.19 H new ATOM 0 HD13 ILE A 1 12.665 0.894 -1.518 1.00 0.19 H new ATOM 22 N THR A 2 12.401 5.559 -0.601 1.00 0.18 N ATOM 23 CA THR A 2 11.240 6.061 0.104 1.00 0.17 C ATOM 24 C THR A 2 9.956 5.479 -0.481 1.00 0.20 C ATOM 25 O THR A 2 9.893 5.166 -1.668 1.00 0.27 O ATOM 26 CB THR A 2 11.169 7.593 0.035 1.00 0.19 C ATOM 27 OG1 THR A 2 11.629 8.051 -1.242 1.00 0.26 O ATOM 28 CG2 THR A 2 11.998 8.226 1.140 1.00 0.19 C ATOM 0 H THR A 2 12.324 5.602 -1.617 1.00 0.18 H new ATOM 0 HA THR A 2 11.338 5.754 1.145 1.00 0.17 H new ATOM 0 HB THR A 2 10.129 7.891 0.171 1.00 0.19 H new ATOM 0 HG1 THR A 2 10.877 8.077 -1.870 1.00 0.26 H new ATOM 0 HG21 THR A 2 11.931 9.312 1.069 1.00 0.19 H new ATOM 0 HG22 THR A 2 11.620 7.902 2.110 1.00 0.19 H new ATOM 0 HG23 THR A 2 13.039 7.919 1.035 1.00 0.19 H new ATOM 36 N CYS A 3 8.938 5.335 0.361 1.00 0.16 N ATOM 37 CA CYS A 3 7.651 4.793 -0.071 1.00 0.19 C ATOM 38 C CYS A 3 6.513 5.520 0.655 1.00 0.19 C ATOM 39 O CYS A 3 6.757 6.194 1.656 1.00 0.27 O ATOM 40 CB CYS A 3 7.601 3.282 0.196 1.00 0.24 C ATOM 41 SG CYS A 3 9.210 2.451 0.009 1.00 0.41 S ATOM 0 H CYS A 3 8.978 5.586 1.349 1.00 0.16 H new ATOM 0 HA CYS A 3 7.531 4.951 -1.143 1.00 0.19 H new ATOM 0 HB2 CYS A 3 7.230 3.113 1.207 1.00 0.24 H new ATOM 0 HB3 CYS A 3 6.885 2.825 -0.487 1.00 0.24 H new ATOM 46 N TYR A 4 5.271 5.393 0.169 1.00 0.16 N ATOM 47 CA TYR A 4 4.152 6.086 0.801 1.00 0.18 C ATOM 48 C TYR A 4 3.437 5.213 1.822 1.00 0.23 C ATOM 49 O TYR A 4 3.300 4.006 1.638 1.00 0.26 O ATOM 50 CB TYR A 4 3.171 6.558 -0.261 1.00 0.20 C ATOM 51 CG TYR A 4 3.697 7.703 -1.098 1.00 0.20 C ATOM 52 CD1 TYR A 4 4.146 8.868 -0.496 1.00 0.31 C ATOM 53 CD2 TYR A 4 3.746 7.620 -2.486 1.00 0.33 C ATOM 54 CE1 TYR A 4 4.630 9.921 -1.249 1.00 0.36 C ATOM 55 CE2 TYR A 4 4.229 8.668 -3.246 1.00 0.35 C ATOM 56 CZ TYR A 4 4.655 9.802 -2.652 1.00 0.28 C ATOM 57 OH TYR A 4 5.153 10.862 -3.376 1.00 0.35 O ATOM 0 H TYR A 4 5.023 4.828 -0.643 1.00 0.16 H new ATOM 0 HA TYR A 4 4.557 6.945 1.336 1.00 0.18 H new ATOM 0 HB2 TYR A 4 2.926 5.722 -0.916 1.00 0.20 H new ATOM 0 HB3 TYR A 4 2.244 6.867 0.223 1.00 0.20 H new ATOM 0 HD1 TYR A 4 4.117 8.954 0.580 1.00 0.31 H new ATOM 0 HD2 TYR A 4 3.401 6.722 -2.977 1.00 0.33 H new ATOM 0 HE1 TYR A 4 4.984 10.821 -0.769 1.00 0.36 H new ATOM 0 HE2 TYR A 4 4.266 8.579 -4.322 1.00 0.35 H new ATOM 0 HH TYR A 4 5.990 10.597 -3.811 1.00 0.35 H new ATOM 67 N LYS A 5 2.997 5.844 2.907 1.00 0.32 N ATOM 68 CA LYS A 5 2.273 5.146 3.969 1.00 0.40 C ATOM 69 C LYS A 5 0.764 5.216 3.730 1.00 0.49 C ATOM 70 O LYS A 5 0.286 6.085 3.008 1.00 0.86 O ATOM 71 CB LYS A 5 2.616 5.760 5.326 1.00 0.58 C ATOM 72 CG LYS A 5 4.090 5.660 5.681 1.00 0.92 C ATOM 73 CD LYS A 5 4.500 6.734 6.677 1.00 1.68 C ATOM 74 CE LYS A 5 3.843 6.525 8.032 1.00 2.11 C ATOM 75 NZ LYS A 5 4.242 5.231 8.651 1.00 2.69 N ATOM 0 H LYS A 5 3.129 6.841 3.076 1.00 0.32 H new ATOM 0 HA LYS A 5 2.576 4.099 3.963 1.00 0.40 H new ATOM 0 HB2 LYS A 5 2.321 6.809 5.326 1.00 0.58 H new ATOM 0 HB3 LYS A 5 2.030 5.264 6.099 1.00 0.58 H new ATOM 0 HG2 LYS A 5 4.298 4.676 6.100 1.00 0.92 H new ATOM 0 HG3 LYS A 5 4.690 5.754 4.776 1.00 0.92 H new ATOM 0 HD2 LYS A 5 5.584 6.728 6.793 1.00 1.68 H new ATOM 0 HD3 LYS A 5 4.227 7.715 6.288 1.00 1.68 H new ATOM 0 HE2 LYS A 5 4.115 7.344 8.697 1.00 2.11 H new ATOM 0 HE3 LYS A 5 2.759 6.554 7.918 1.00 2.11 H new ATOM 0 HZ1 LYS A 5 4.003 5.242 9.663 1.00 2.69 H new ATOM 0 HZ2 LYS A 5 3.735 4.452 8.184 1.00 2.69 H new ATOM 0 HZ3 LYS A 5 5.267 5.094 8.539 1.00 2.69 H new ATOM 89 N THR A 6 0.022 4.290 4.333 1.00 0.46 N ATOM 90 CA THR A 6 -1.432 4.242 4.181 1.00 0.50 C ATOM 91 C THR A 6 -2.154 5.385 4.911 1.00 0.60 C ATOM 92 O THR A 6 -2.987 6.065 4.311 1.00 0.64 O ATOM 93 CB THR A 6 -2.002 2.900 4.684 1.00 0.57 C ATOM 94 OG1 THR A 6 -1.533 1.833 3.859 1.00 1.51 O ATOM 95 CG2 THR A 6 -3.525 2.914 4.685 1.00 1.08 C ATOM 0 H THR A 6 0.405 3.560 4.934 1.00 0.46 H new ATOM 0 HA THR A 6 -1.615 4.352 3.112 1.00 0.50 H new ATOM 0 HB THR A 6 -1.660 2.750 5.708 1.00 0.57 H new ATOM 0 HG1 THR A 6 -2.221 1.603 3.200 1.00 1.51 H new ATOM 0 HG21 THR A 6 -3.897 1.955 5.044 1.00 1.08 H new ATOM 0 HG22 THR A 6 -3.881 3.710 5.339 1.00 1.08 H new ATOM 0 HG23 THR A 6 -3.888 3.088 3.672 1.00 1.08 H new ATOM 103 N PRO A 7 -1.856 5.614 6.211 1.00 0.71 N ATOM 104 CA PRO A 7 -2.518 6.657 7.003 1.00 0.85 C ATOM 105 C PRO A 7 -2.727 7.966 6.253 1.00 0.81 C ATOM 106 O PRO A 7 -1.906 8.365 5.434 1.00 0.76 O ATOM 107 CB PRO A 7 -1.564 6.865 8.168 1.00 0.97 C ATOM 108 CG PRO A 7 -0.952 5.527 8.378 1.00 1.03 C ATOM 109 CD PRO A 7 -0.845 4.891 7.014 1.00 0.76 C ATOM 0 HA PRO A 7 -3.525 6.352 7.287 1.00 0.85 H new ATOM 0 HB2 PRO A 7 -0.809 7.617 7.936 1.00 0.97 H new ATOM 0 HB3 PRO A 7 -2.091 7.207 9.059 1.00 0.97 H new ATOM 0 HG2 PRO A 7 0.030 5.617 8.843 1.00 1.03 H new ATOM 0 HG3 PRO A 7 -1.565 4.919 9.043 1.00 1.03 H new ATOM 0 HD2 PRO A 7 0.155 5.005 6.596 1.00 0.76 H new ATOM 0 HD3 PRO A 7 -1.054 3.822 7.053 1.00 0.76 H new ATOM 117 N ILE A 8 -3.836 8.622 6.583 1.00 0.89 N ATOM 118 CA ILE A 8 -4.237 9.897 5.988 1.00 0.90 C ATOM 119 C ILE A 8 -3.046 10.765 5.568 1.00 0.81 C ATOM 120 O ILE A 8 -3.000 11.225 4.427 1.00 0.77 O ATOM 121 CB ILE A 8 -5.134 10.687 6.961 1.00 1.04 C ATOM 122 CG1 ILE A 8 -6.414 9.899 7.243 1.00 1.15 C ATOM 123 CG2 ILE A 8 -5.443 12.074 6.412 1.00 1.08 C ATOM 124 CD1 ILE A 8 -7.364 9.837 6.071 1.00 1.82 C ATOM 0 H ILE A 8 -4.493 8.278 7.283 1.00 0.89 H new ATOM 0 HA ILE A 8 -4.793 9.651 5.083 1.00 0.90 H new ATOM 0 HB ILE A 8 -4.601 10.824 7.902 1.00 1.04 H new ATOM 0 HG12 ILE A 8 -6.147 8.884 7.536 1.00 1.15 H new ATOM 0 HG13 ILE A 8 -6.928 10.351 8.091 1.00 1.15 H new ATOM 0 HG21 ILE A 8 -6.077 12.611 7.117 1.00 1.08 H new ATOM 0 HG22 ILE A 8 -4.513 12.624 6.269 1.00 1.08 H new ATOM 0 HG23 ILE A 8 -5.960 11.980 5.457 1.00 1.08 H new ATOM 0 HD11 ILE A 8 -8.247 9.262 6.349 1.00 1.82 H new ATOM 0 HD12 ILE A 8 -7.662 10.847 5.791 1.00 1.82 H new ATOM 0 HD13 ILE A 8 -6.869 9.357 5.227 1.00 1.82 H new ATOM 136 N PRO A 9 -2.078 11.029 6.474 1.00 0.81 N ATOM 137 CA PRO A 9 -0.899 11.836 6.137 1.00 0.75 C ATOM 138 C PRO A 9 0.062 11.099 5.214 1.00 0.61 C ATOM 139 O PRO A 9 1.276 11.186 5.381 1.00 0.56 O ATOM 140 CB PRO A 9 -0.239 12.077 7.492 1.00 0.84 C ATOM 141 CG PRO A 9 -0.644 10.902 8.305 1.00 0.89 C ATOM 142 CD PRO A 9 -2.054 10.605 7.890 1.00 0.90 C ATOM 0 HA PRO A 9 -1.170 12.748 5.605 1.00 0.75 H new ATOM 0 HB2 PRO A 9 0.845 12.145 7.401 1.00 0.84 H new ATOM 0 HB3 PRO A 9 -0.580 13.010 7.941 1.00 0.84 H new ATOM 0 HG2 PRO A 9 0.009 10.050 8.118 1.00 0.89 H new ATOM 0 HG3 PRO A 9 -0.585 11.121 9.371 1.00 0.89 H new ATOM 0 HD2 PRO A 9 -2.293 9.547 7.999 1.00 0.90 H new ATOM 0 HD3 PRO A 9 -2.777 11.158 8.490 1.00 0.90 H new ATOM 150 N ILE A 10 -0.493 10.359 4.258 1.00 0.58 N ATOM 151 CA ILE A 10 0.303 9.614 3.301 1.00 0.46 C ATOM 152 C ILE A 10 1.497 10.423 2.838 1.00 0.36 C ATOM 153 O ILE A 10 1.379 11.323 2.007 1.00 0.40 O ATOM 154 CB ILE A 10 -0.531 9.195 2.081 1.00 0.52 C ATOM 155 CG1 ILE A 10 -1.696 8.325 2.547 1.00 0.68 C ATOM 156 CG2 ILE A 10 0.345 8.454 1.075 1.00 0.54 C ATOM 157 CD1 ILE A 10 -2.834 8.223 1.563 1.00 0.61 C ATOM 0 H ILE A 10 -1.500 10.262 4.129 1.00 0.58 H new ATOM 0 HA ILE A 10 0.654 8.717 3.811 1.00 0.46 H new ATOM 0 HB ILE A 10 -0.931 10.079 1.584 1.00 0.52 H new ATOM 0 HG12 ILE A 10 -1.323 7.323 2.757 1.00 0.68 H new ATOM 0 HG13 ILE A 10 -2.079 8.725 3.486 1.00 0.68 H new ATOM 0 HG21 ILE A 10 -0.257 8.162 0.214 1.00 0.54 H new ATOM 0 HG22 ILE A 10 1.154 9.106 0.747 1.00 0.54 H new ATOM 0 HG23 ILE A 10 0.764 7.564 1.544 1.00 0.54 H new ATOM 0 HD11 ILE A 10 -3.616 7.587 1.976 1.00 0.61 H new ATOM 0 HD12 ILE A 10 -3.239 9.217 1.370 1.00 0.61 H new ATOM 0 HD13 ILE A 10 -2.471 7.792 0.630 1.00 0.61 H new ATOM 169 N THR A 11 2.647 10.091 3.394 1.00 0.30 N ATOM 170 CA THR A 11 3.878 10.773 3.061 1.00 0.27 C ATOM 171 C THR A 11 4.948 9.774 2.666 1.00 0.22 C ATOM 172 O THR A 11 4.791 8.565 2.861 1.00 0.24 O ATOM 173 CB THR A 11 4.390 11.623 4.240 1.00 0.33 C ATOM 174 OG1 THR A 11 4.324 10.869 5.456 1.00 0.38 O ATOM 175 CG2 THR A 11 3.577 12.901 4.380 1.00 0.39 C ATOM 0 H THR A 11 2.752 9.347 4.084 1.00 0.30 H new ATOM 0 HA THR A 11 3.665 11.434 2.221 1.00 0.27 H new ATOM 0 HB THR A 11 5.427 11.893 4.040 1.00 0.33 H new ATOM 0 HG1 THR A 11 3.389 10.779 5.735 1.00 0.38 H new ATOM 0 HG21 THR A 11 3.957 13.484 5.219 1.00 0.39 H new ATOM 0 HG22 THR A 11 3.659 13.486 3.464 1.00 0.39 H new ATOM 0 HG23 THR A 11 2.531 12.649 4.557 1.00 0.39 H new ATOM 183 N SER A 12 6.027 10.289 2.102 1.00 0.21 N ATOM 184 CA SER A 12 7.137 9.455 1.676 1.00 0.20 C ATOM 185 C SER A 12 8.138 9.301 2.814 1.00 0.25 C ATOM 186 O SER A 12 8.545 10.286 3.431 1.00 0.37 O ATOM 187 CB SER A 12 7.801 10.060 0.441 1.00 0.26 C ATOM 188 OG SER A 12 9.202 9.850 0.452 1.00 0.58 O ATOM 0 H SER A 12 6.158 11.285 1.928 1.00 0.21 H new ATOM 0 HA SER A 12 6.764 8.465 1.412 1.00 0.20 H new ATOM 0 HB2 SER A 12 7.372 9.617 -0.458 1.00 0.26 H new ATOM 0 HB3 SER A 12 7.592 11.129 0.401 1.00 0.26 H new ATOM 0 HG SER A 12 9.599 10.247 -0.351 1.00 0.58 H new ATOM 194 N GLU A 13 8.532 8.062 3.086 1.00 0.19 N ATOM 195 CA GLU A 13 9.465 7.785 4.172 1.00 0.26 C ATOM 196 C GLU A 13 10.448 6.692 3.790 1.00 0.19 C ATOM 197 O GLU A 13 10.171 5.871 2.918 1.00 0.16 O ATOM 198 CB GLU A 13 8.708 7.376 5.436 1.00 0.36 C ATOM 199 CG GLU A 13 8.065 8.542 6.163 1.00 1.32 C ATOM 200 CD GLU A 13 9.085 9.519 6.713 1.00 1.92 C ATOM 201 OE1 GLU A 13 9.590 9.285 7.831 1.00 2.55 O ATOM 202 OE2 GLU A 13 9.380 10.520 6.024 1.00 2.36 O ATOM 0 H GLU A 13 8.222 7.237 2.572 1.00 0.19 H new ATOM 0 HA GLU A 13 10.025 8.700 4.367 1.00 0.26 H new ATOM 0 HB2 GLU A 13 7.936 6.654 5.169 1.00 0.36 H new ATOM 0 HB3 GLU A 13 9.396 6.871 6.114 1.00 0.36 H new ATOM 0 HG2 GLU A 13 7.396 9.066 5.481 1.00 1.32 H new ATOM 0 HG3 GLU A 13 7.453 8.162 6.981 1.00 1.32 H new ATOM 209 N THR A 14 11.591 6.681 4.461 1.00 0.23 N ATOM 210 CA THR A 14 12.620 5.692 4.188 1.00 0.20 C ATOM 211 C THR A 14 12.285 4.357 4.840 1.00 0.21 C ATOM 212 O THR A 14 11.643 4.311 5.889 1.00 0.24 O ATOM 213 CB THR A 14 13.997 6.167 4.679 1.00 0.23 C ATOM 214 OG1 THR A 14 14.236 7.512 4.246 1.00 0.29 O ATOM 215 CG2 THR A 14 15.096 5.261 4.149 1.00 0.25 C ATOM 0 H THR A 14 11.828 7.346 5.197 1.00 0.23 H new ATOM 0 HA THR A 14 12.657 5.561 3.107 1.00 0.20 H new ATOM 0 HB THR A 14 14.004 6.130 5.768 1.00 0.23 H new ATOM 0 HG1 THR A 14 15.115 7.807 4.565 1.00 0.29 H new ATOM 0 HG21 THR A 14 16.063 5.614 4.508 1.00 0.25 H new ATOM 0 HG22 THR A 14 14.929 4.243 4.500 1.00 0.25 H new ATOM 0 HG23 THR A 14 15.086 5.276 3.059 1.00 0.25 H new ATOM 223 N CYS A 15 12.726 3.274 4.211 1.00 0.23 N ATOM 224 CA CYS A 15 12.470 1.936 4.720 1.00 0.29 C ATOM 225 C CYS A 15 13.409 1.600 5.870 1.00 0.28 C ATOM 226 O CYS A 15 14.372 2.321 6.134 1.00 0.29 O ATOM 227 CB CYS A 15 12.627 0.911 3.598 1.00 0.35 C ATOM 228 SG CYS A 15 11.595 1.257 2.137 1.00 0.81 S ATOM 0 H CYS A 15 13.264 3.299 3.345 1.00 0.23 H new ATOM 0 HA CYS A 15 11.447 1.904 5.096 1.00 0.29 H new ATOM 0 HB2 CYS A 15 13.673 0.877 3.293 1.00 0.35 H new ATOM 0 HB3 CYS A 15 12.375 -0.077 3.983 1.00 0.35 H new ATOM 233 N ALA A 16 13.118 0.499 6.549 1.00 0.34 N ATOM 234 CA ALA A 16 13.930 0.052 7.673 1.00 0.36 C ATOM 235 C ALA A 16 15.169 -0.690 7.181 1.00 0.32 C ATOM 236 O ALA A 16 15.192 -1.180 6.053 1.00 0.29 O ATOM 237 CB ALA A 16 13.105 -0.839 8.592 1.00 0.39 C ATOM 0 H ALA A 16 12.322 -0.104 6.340 1.00 0.34 H new ATOM 0 HA ALA A 16 14.258 0.927 8.234 1.00 0.36 H new ATOM 0 HB1 ALA A 16 13.721 -1.168 9.429 1.00 0.39 H new ATOM 0 HB2 ALA A 16 12.249 -0.279 8.969 1.00 0.39 H new ATOM 0 HB3 ALA A 16 12.754 -1.708 8.036 1.00 0.39 H new ATOM 243 N PRO A 17 16.222 -0.780 8.017 1.00 0.38 N ATOM 244 CA PRO A 17 17.458 -1.472 7.647 1.00 0.40 C ATOM 245 C PRO A 17 17.192 -2.895 7.172 1.00 0.35 C ATOM 246 O PRO A 17 16.518 -3.670 7.850 1.00 0.36 O ATOM 247 CB PRO A 17 18.285 -1.481 8.939 1.00 0.50 C ATOM 248 CG PRO A 17 17.338 -1.090 10.025 1.00 0.61 C ATOM 249 CD PRO A 17 16.298 -0.225 9.376 1.00 0.47 C ATOM 0 HA PRO A 17 17.965 -0.978 6.819 1.00 0.40 H new ATOM 0 HB2 PRO A 17 18.710 -2.467 9.126 1.00 0.50 H new ATOM 0 HB3 PRO A 17 19.119 -0.782 8.876 1.00 0.50 H new ATOM 0 HG2 PRO A 17 16.884 -1.969 10.482 1.00 0.61 H new ATOM 0 HG3 PRO A 17 17.855 -0.550 10.818 1.00 0.61 H new ATOM 0 HD2 PRO A 17 15.340 -0.286 9.893 1.00 0.47 H new ATOM 0 HD3 PRO A 17 16.591 0.825 9.369 1.00 0.47 H new ATOM 257 N GLY A 18 17.725 -3.229 6.003 1.00 0.36 N ATOM 258 CA GLY A 18 17.528 -4.554 5.448 1.00 0.35 C ATOM 259 C GLY A 18 16.515 -4.559 4.320 1.00 0.32 C ATOM 260 O GLY A 18 16.569 -5.409 3.431 1.00 0.34 O ATOM 0 H GLY A 18 18.291 -2.604 5.429 1.00 0.36 H new ATOM 0 HA2 GLY A 18 18.480 -4.937 5.080 1.00 0.35 H new ATOM 0 HA3 GLY A 18 17.195 -5.230 6.236 1.00 0.35 H new ATOM 264 N GLN A 19 15.591 -3.603 4.354 1.00 0.28 N ATOM 265 CA GLN A 19 14.561 -3.495 3.325 1.00 0.26 C ATOM 266 C GLN A 19 14.977 -2.490 2.257 1.00 0.20 C ATOM 267 O GLN A 19 15.699 -1.534 2.541 1.00 0.41 O ATOM 268 CB GLN A 19 13.225 -3.080 3.945 1.00 0.40 C ATOM 269 CG GLN A 19 13.046 -3.560 5.377 1.00 0.48 C ATOM 270 CD GLN A 19 11.589 -3.704 5.777 1.00 0.59 C ATOM 271 OE1 GLN A 19 11.249 -4.514 6.637 1.00 1.44 O ATOM 272 NE2 GLN A 19 10.718 -2.923 5.147 1.00 0.53 N ATOM 0 H GLN A 19 15.534 -2.892 5.083 1.00 0.28 H new ATOM 0 HA GLN A 19 14.441 -4.472 2.858 1.00 0.26 H new ATOM 0 HB2 GLN A 19 13.145 -1.993 3.922 1.00 0.40 H new ATOM 0 HB3 GLN A 19 12.412 -3.473 3.334 1.00 0.40 H new ATOM 0 HG2 GLN A 19 13.547 -4.521 5.497 1.00 0.48 H new ATOM 0 HG3 GLN A 19 13.535 -2.859 6.053 1.00 0.48 H new ATOM 0 HE21 GLN A 19 11.043 -2.264 4.439 1.00 0.53 H new ATOM 0 HE22 GLN A 19 9.725 -2.982 5.371 1.00 0.53 H new ATOM 281 N ASN A 20 14.522 -2.711 1.027 1.00 0.19 N ATOM 282 CA ASN A 20 14.860 -1.826 -0.076 1.00 0.21 C ATOM 283 C ASN A 20 13.721 -1.735 -1.089 1.00 0.17 C ATOM 284 O ASN A 20 13.909 -1.243 -2.203 1.00 0.21 O ATOM 285 CB ASN A 20 16.130 -2.321 -0.766 1.00 0.36 C ATOM 286 CG ASN A 20 16.006 -3.747 -1.268 1.00 1.26 C ATOM 287 OD1 ASN A 20 15.266 -4.555 -0.706 1.00 2.05 O ATOM 288 ND2 ASN A 20 16.737 -4.065 -2.330 1.00 2.02 N ATOM 0 H ASN A 20 13.920 -3.494 0.772 1.00 0.19 H new ATOM 0 HA ASN A 20 15.028 -0.829 0.331 1.00 0.21 H new ATOM 0 HB2 ASN A 20 16.363 -1.664 -1.604 1.00 0.36 H new ATOM 0 HB3 ASN A 20 16.966 -2.257 -0.069 1.00 0.36 H new ATOM 0 HD21 ASN A 20 16.699 -5.010 -2.711 1.00 2.02 H new ATOM 0 HD22 ASN A 20 17.337 -3.364 -2.765 1.00 2.02 H new ATOM 295 N LEU A 21 12.542 -2.208 -0.698 1.00 0.18 N ATOM 296 CA LEU A 21 11.382 -2.176 -1.580 1.00 0.18 C ATOM 297 C LEU A 21 10.162 -1.575 -0.900 1.00 0.21 C ATOM 298 O LEU A 21 10.130 -1.384 0.315 1.00 0.39 O ATOM 299 CB LEU A 21 11.040 -3.583 -2.066 1.00 0.21 C ATOM 300 CG LEU A 21 11.803 -4.051 -3.301 1.00 0.70 C ATOM 301 CD1 LEU A 21 11.479 -5.503 -3.596 1.00 1.20 C ATOM 302 CD2 LEU A 21 11.459 -3.178 -4.494 1.00 1.31 C ATOM 0 H LEU A 21 12.365 -2.616 0.220 1.00 0.18 H new ATOM 0 HA LEU A 21 11.648 -1.544 -2.427 1.00 0.18 H new ATOM 0 HB2 LEU A 21 11.230 -4.286 -1.255 1.00 0.21 H new ATOM 0 HB3 LEU A 21 9.972 -3.625 -2.281 1.00 0.21 H new ATOM 0 HG LEU A 21 12.872 -3.965 -3.107 1.00 0.70 H new ATOM 0 HD11 LEU A 21 12.029 -5.826 -4.480 1.00 1.20 H new ATOM 0 HD12 LEU A 21 11.765 -6.120 -2.744 1.00 1.20 H new ATOM 0 HD13 LEU A 21 10.409 -5.608 -3.776 1.00 1.20 H new ATOM 0 HD21 LEU A 21 12.011 -3.523 -5.369 1.00 1.31 H new ATOM 0 HD22 LEU A 21 10.389 -3.239 -4.693 1.00 1.31 H new ATOM 0 HD23 LEU A 21 11.730 -2.144 -4.279 1.00 1.31 H new ATOM 314 N CYS A 22 9.165 -1.282 -1.719 1.00 0.20 N ATOM 315 CA CYS A 22 7.906 -0.720 -1.257 1.00 0.21 C ATOM 316 C CYS A 22 6.774 -1.661 -1.643 1.00 0.20 C ATOM 317 O CYS A 22 6.915 -2.442 -2.588 1.00 0.31 O ATOM 318 CB CYS A 22 7.679 0.655 -1.883 1.00 0.24 C ATOM 319 SG CYS A 22 9.152 1.724 -1.880 1.00 0.35 S ATOM 0 H CYS A 22 9.206 -1.428 -2.728 1.00 0.20 H new ATOM 0 HA CYS A 22 7.935 -0.604 -0.174 1.00 0.21 H new ATOM 0 HB2 CYS A 22 7.341 0.523 -2.911 1.00 0.24 H new ATOM 0 HB3 CYS A 22 6.876 1.159 -1.345 1.00 0.24 H new ATOM 324 N TYR A 23 5.645 -1.583 -0.943 1.00 0.21 N ATOM 325 CA TYR A 23 4.532 -2.471 -1.256 1.00 0.20 C ATOM 326 C TYR A 23 3.188 -1.797 -1.047 1.00 0.19 C ATOM 327 O TYR A 23 3.021 -0.952 -0.165 1.00 0.20 O ATOM 328 CB TYR A 23 4.591 -3.777 -0.440 1.00 0.22 C ATOM 329 CG TYR A 23 4.308 -3.621 1.041 1.00 0.21 C ATOM 330 CD1 TYR A 23 3.003 -3.533 1.522 1.00 0.22 C ATOM 331 CD2 TYR A 23 5.346 -3.580 1.962 1.00 0.22 C ATOM 332 CE1 TYR A 23 2.747 -3.407 2.873 1.00 0.23 C ATOM 333 CE2 TYR A 23 5.096 -3.454 3.315 1.00 0.23 C ATOM 334 CZ TYR A 23 3.795 -3.367 3.765 1.00 0.23 C ATOM 335 OH TYR A 23 3.543 -3.241 5.112 1.00 0.25 O ATOM 0 H TYR A 23 5.479 -0.932 -0.175 1.00 0.21 H new ATOM 0 HA TYR A 23 4.632 -2.718 -2.313 1.00 0.20 H new ATOM 0 HB2 TYR A 23 3.873 -4.482 -0.859 1.00 0.22 H new ATOM 0 HB3 TYR A 23 5.580 -4.219 -0.561 1.00 0.22 H new ATOM 0 HD1 TYR A 23 2.178 -3.564 0.826 1.00 0.22 H new ATOM 0 HD2 TYR A 23 6.366 -3.648 1.615 1.00 0.22 H new ATOM 0 HE1 TYR A 23 1.729 -3.340 3.228 1.00 0.23 H new ATOM 0 HE2 TYR A 23 5.916 -3.424 4.017 1.00 0.23 H new ATOM 0 HH TYR A 23 4.391 -3.230 5.604 1.00 0.25 H new ATOM 345 N THR A 24 2.239 -2.194 -1.881 1.00 0.18 N ATOM 346 CA THR A 24 0.883 -1.679 -1.822 1.00 0.18 C ATOM 347 C THR A 24 -0.101 -2.833 -1.702 1.00 0.16 C ATOM 348 O THR A 24 -0.301 -3.591 -2.649 1.00 0.18 O ATOM 349 CB THR A 24 0.536 -0.843 -3.069 1.00 0.22 C ATOM 350 OG1 THR A 24 1.387 0.308 -3.141 1.00 0.26 O ATOM 351 CG2 THR A 24 -0.921 -0.402 -3.046 1.00 0.25 C ATOM 0 H THR A 24 2.389 -2.883 -2.618 1.00 0.18 H new ATOM 0 HA THR A 24 0.813 -1.032 -0.948 1.00 0.18 H new ATOM 0 HB THR A 24 0.693 -1.468 -3.948 1.00 0.22 H new ATOM 0 HG1 THR A 24 0.969 0.989 -3.709 1.00 0.26 H new ATOM 0 HG21 THR A 24 -1.137 0.186 -3.938 1.00 0.25 H new ATOM 0 HG22 THR A 24 -1.567 -1.280 -3.025 1.00 0.25 H new ATOM 0 HG23 THR A 24 -1.104 0.204 -2.159 1.00 0.25 H new ATOM 359 N LYS A 25 -0.713 -2.957 -0.535 1.00 0.16 N ATOM 360 CA LYS A 25 -1.666 -4.025 -0.277 1.00 0.17 C ATOM 361 C LYS A 25 -3.082 -3.553 -0.557 1.00 0.16 C ATOM 362 O LYS A 25 -3.555 -2.599 0.050 1.00 0.19 O ATOM 363 CB LYS A 25 -1.560 -4.473 1.180 1.00 0.23 C ATOM 364 CG LYS A 25 -1.451 -5.974 1.364 1.00 0.35 C ATOM 365 CD LYS A 25 -0.121 -6.349 1.988 1.00 0.60 C ATOM 366 CE LYS A 25 -0.016 -7.844 2.239 1.00 0.69 C ATOM 367 NZ LYS A 25 0.048 -8.616 0.968 1.00 0.75 N ATOM 0 H LYS A 25 -0.565 -2.327 0.253 1.00 0.16 H new ATOM 0 HA LYS A 25 -1.435 -4.862 -0.936 1.00 0.17 H new ATOM 0 HB2 LYS A 25 -0.688 -3.999 1.631 1.00 0.23 H new ATOM 0 HB3 LYS A 25 -2.435 -4.115 1.723 1.00 0.23 H new ATOM 0 HG2 LYS A 25 -2.266 -6.327 1.996 1.00 0.35 H new ATOM 0 HG3 LYS A 25 -1.558 -6.471 0.400 1.00 0.35 H new ATOM 0 HD2 LYS A 25 0.690 -6.033 1.332 1.00 0.60 H new ATOM 0 HD3 LYS A 25 0.003 -5.813 2.929 1.00 0.60 H new ATOM 0 HE2 LYS A 25 0.873 -8.051 2.835 1.00 0.69 H new ATOM 0 HE3 LYS A 25 -0.875 -8.176 2.823 1.00 0.69 H new ATOM 0 HZ1 LYS A 25 -0.684 -9.354 0.973 1.00 0.75 H new ATOM 0 HZ2 LYS A 25 -0.112 -7.975 0.164 1.00 0.75 H new ATOM 0 HZ3 LYS A 25 0.985 -9.058 0.877 1.00 0.75 H new ATOM 381 N THR A 26 -3.752 -4.229 -1.476 1.00 0.18 N ATOM 382 CA THR A 26 -5.119 -3.878 -1.834 1.00 0.21 C ATOM 383 C THR A 26 -6.071 -4.992 -1.430 1.00 0.24 C ATOM 384 O THR A 26 -5.835 -6.161 -1.732 1.00 0.28 O ATOM 385 CB THR A 26 -5.262 -3.603 -3.341 1.00 0.26 C ATOM 386 OG1 THR A 26 -5.068 -4.812 -4.083 1.00 0.35 O ATOM 387 CG2 THR A 26 -4.257 -2.556 -3.797 1.00 0.31 C ATOM 0 H THR A 26 -3.372 -5.025 -1.989 1.00 0.18 H new ATOM 0 HA THR A 26 -5.371 -2.964 -1.296 1.00 0.21 H new ATOM 0 HB THR A 26 -6.268 -3.224 -3.524 1.00 0.26 H new ATOM 0 HG1 THR A 26 -5.266 -5.582 -3.511 1.00 0.35 H new ATOM 0 HG21 THR A 26 -4.377 -2.378 -4.866 1.00 0.31 H new ATOM 0 HG22 THR A 26 -4.427 -1.627 -3.253 1.00 0.31 H new ATOM 0 HG23 THR A 26 -3.246 -2.912 -3.600 1.00 0.31 H new ATOM 395 N TRP A 27 -7.146 -4.628 -0.746 1.00 0.25 N ATOM 396 CA TRP A 27 -8.113 -5.615 -0.281 1.00 0.31 C ATOM 397 C TRP A 27 -9.431 -4.950 0.116 1.00 0.37 C ATOM 398 O TRP A 27 -9.522 -3.725 0.223 1.00 0.38 O ATOM 399 CB TRP A 27 -7.524 -6.380 0.916 1.00 0.32 C ATOM 400 CG TRP A 27 -6.857 -5.468 1.902 1.00 0.30 C ATOM 401 CD1 TRP A 27 -7.227 -4.196 2.182 1.00 0.31 C ATOM 402 CD2 TRP A 27 -5.713 -5.737 2.728 1.00 0.32 C ATOM 403 NE1 TRP A 27 -6.393 -3.644 3.109 1.00 0.32 N ATOM 404 CE2 TRP A 27 -5.460 -4.565 3.469 1.00 0.32 C ATOM 405 CE3 TRP A 27 -4.879 -6.837 2.919 1.00 0.35 C ATOM 406 CZ2 TRP A 27 -4.415 -4.462 4.377 1.00 0.36 C ATOM 407 CZ3 TRP A 27 -3.839 -6.728 3.826 1.00 0.39 C ATOM 408 CH2 TRP A 27 -3.617 -5.551 4.541 1.00 0.39 C ATOM 0 H TRP A 27 -7.371 -3.664 -0.501 1.00 0.25 H new ATOM 0 HA TRP A 27 -8.321 -6.310 -1.094 1.00 0.31 H new ATOM 0 HB2 TRP A 27 -8.318 -6.934 1.417 1.00 0.32 H new ATOM 0 HB3 TRP A 27 -6.802 -7.113 0.556 1.00 0.32 H new ATOM 0 HD1 TRP A 27 -8.068 -3.688 1.733 1.00 0.31 H new ATOM 0 HE1 TRP A 27 -6.459 -2.694 3.473 1.00 0.32 H new ATOM 0 HE3 TRP A 27 -5.040 -7.754 2.372 1.00 0.35 H new ATOM 0 HZ2 TRP A 27 -4.242 -3.552 4.932 1.00 0.36 H new ATOM 0 HZ3 TRP A 27 -3.185 -7.573 3.984 1.00 0.39 H new ATOM 0 HH2 TRP A 27 -2.794 -5.504 5.239 1.00 0.39 H new ATOM 419 N CYS A 28 -10.450 -5.771 0.318 1.00 0.45 N ATOM 420 CA CYS A 28 -11.769 -5.290 0.713 1.00 0.54 C ATOM 421 C CYS A 28 -12.610 -6.437 1.262 1.00 0.62 C ATOM 422 O CYS A 28 -12.954 -7.369 0.534 1.00 0.64 O ATOM 423 CB CYS A 28 -12.466 -4.629 -0.482 1.00 0.59 C ATOM 424 SG CYS A 28 -14.264 -4.926 -0.583 1.00 1.31 S ATOM 0 H CYS A 28 -10.389 -6.784 0.214 1.00 0.45 H new ATOM 0 HA CYS A 28 -11.653 -4.546 1.501 1.00 0.54 H new ATOM 0 HB2 CYS A 28 -12.292 -3.554 -0.436 1.00 0.59 H new ATOM 0 HB3 CYS A 28 -12.001 -4.989 -1.400 1.00 0.59 H new ATOM 0 HG CYS A 28 -14.503 -6.195 -0.436 1.00 1.31 H new ATOM 534 N LYS A 37 -13.140 0.109 1.075 1.00 0.68 N ATOM 535 CA LYS A 37 -11.918 -0.517 0.599 1.00 0.57 C ATOM 536 C LYS A 37 -10.706 -0.047 1.393 1.00 0.52 C ATOM 537 O LYS A 37 -10.516 1.149 1.613 1.00 0.60 O ATOM 538 CB LYS A 37 -11.714 -0.216 -0.885 1.00 0.62 C ATOM 539 CG LYS A 37 -12.646 -0.992 -1.801 1.00 0.84 C ATOM 540 CD LYS A 37 -12.262 -0.809 -3.261 1.00 1.27 C ATOM 541 CE LYS A 37 -13.144 -1.638 -4.180 1.00 1.92 C ATOM 542 NZ LYS A 37 -12.736 -1.504 -5.606 1.00 2.59 N ATOM 0 HA LYS A 37 -12.019 -1.593 0.740 1.00 0.57 H new ATOM 0 HB2 LYS A 37 -11.859 0.851 -1.053 1.00 0.62 H new ATOM 0 HB3 LYS A 37 -10.683 -0.443 -1.154 1.00 0.62 H new ATOM 0 HG2 LYS A 37 -12.614 -2.051 -1.544 1.00 0.84 H new ATOM 0 HG3 LYS A 37 -13.672 -0.658 -1.648 1.00 0.84 H new ATOM 0 HD2 LYS A 37 -12.344 0.244 -3.530 1.00 1.27 H new ATOM 0 HD3 LYS A 37 -11.219 -1.094 -3.402 1.00 1.27 H new ATOM 0 HE2 LYS A 37 -13.094 -2.686 -3.884 1.00 1.92 H new ATOM 0 HE3 LYS A 37 -14.182 -1.325 -4.068 1.00 1.92 H new ATOM 0 HZ1 LYS A 37 -13.361 -2.084 -6.202 1.00 2.59 H new ATOM 0 HZ2 LYS A 37 -12.808 -0.508 -5.896 1.00 2.59 H new ATOM 0 HZ3 LYS A 37 -11.754 -1.827 -5.718 1.00 2.59 H new ATOM 556 N VAL A 38 -9.890 -1.002 1.818 1.00 0.44 N ATOM 557 CA VAL A 38 -8.684 -0.705 2.579 1.00 0.42 C ATOM 558 C VAL A 38 -7.454 -0.991 1.730 1.00 0.33 C ATOM 559 O VAL A 38 -7.505 -1.812 0.813 1.00 0.29 O ATOM 560 CB VAL A 38 -8.623 -1.537 3.880 1.00 0.50 C ATOM 561 CG1 VAL A 38 -7.399 -1.182 4.719 1.00 1.00 C ATOM 562 CG2 VAL A 38 -9.895 -1.337 4.683 1.00 1.21 C ATOM 0 H VAL A 38 -10.043 -1.996 1.647 1.00 0.44 H new ATOM 0 HA VAL A 38 -8.707 0.351 2.850 1.00 0.42 H new ATOM 0 HB VAL A 38 -8.535 -2.588 3.604 1.00 0.50 H new ATOM 0 HG11 VAL A 38 -7.391 -1.788 5.625 1.00 1.00 H new ATOM 0 HG12 VAL A 38 -6.494 -1.378 4.144 1.00 1.00 H new ATOM 0 HG13 VAL A 38 -7.436 -0.126 4.988 1.00 1.00 H new ATOM 0 HG21 VAL A 38 -9.844 -1.927 5.598 1.00 1.21 H new ATOM 0 HG22 VAL A 38 -10.003 -0.282 4.936 1.00 1.21 H new ATOM 0 HG23 VAL A 38 -10.753 -1.658 4.092 1.00 1.21 H new ATOM 572 N ILE A 39 -6.362 -0.295 2.013 1.00 0.33 N ATOM 573 CA ILE A 39 -5.124 -0.489 1.270 1.00 0.28 C ATOM 574 C ILE A 39 -3.905 -0.191 2.143 1.00 0.33 C ATOM 575 O ILE A 39 -3.647 0.960 2.489 1.00 0.55 O ATOM 576 CB ILE A 39 -5.081 0.389 0.000 1.00 0.32 C ATOM 577 CG1 ILE A 39 -6.087 -0.120 -1.038 1.00 0.31 C ATOM 578 CG2 ILE A 39 -3.678 0.416 -0.586 1.00 0.36 C ATOM 579 CD1 ILE A 39 -6.261 0.809 -2.221 1.00 0.40 C ATOM 0 H ILE A 39 -6.308 0.408 2.750 1.00 0.33 H new ATOM 0 HA ILE A 39 -5.095 -1.536 0.968 1.00 0.28 H new ATOM 0 HB ILE A 39 -5.356 1.407 0.277 1.00 0.32 H new ATOM 0 HG12 ILE A 39 -5.762 -1.096 -1.398 1.00 0.31 H new ATOM 0 HG13 ILE A 39 -7.053 -0.264 -0.555 1.00 0.31 H new ATOM 0 HG21 ILE A 39 -3.669 1.040 -1.480 1.00 0.36 H new ATOM 0 HG22 ILE A 39 -2.985 0.825 0.149 1.00 0.36 H new ATOM 0 HG23 ILE A 39 -3.373 -0.597 -0.848 1.00 0.36 H new ATOM 0 HD11 ILE A 39 -6.987 0.384 -2.914 1.00 0.40 H new ATOM 0 HD12 ILE A 39 -6.616 1.779 -1.873 1.00 0.40 H new ATOM 0 HD13 ILE A 39 -5.305 0.934 -2.729 1.00 0.40 H new ATOM 591 N GLU A 40 -3.155 -1.238 2.488 1.00 0.22 N ATOM 592 CA GLU A 40 -1.962 -1.089 3.321 1.00 0.24 C ATOM 593 C GLU A 40 -0.764 -0.636 2.488 1.00 0.26 C ATOM 594 O GLU A 40 -0.716 -0.866 1.284 1.00 0.54 O ATOM 595 CB GLU A 40 -1.639 -2.409 4.032 1.00 0.28 C ATOM 596 CG GLU A 40 -0.467 -2.315 4.996 1.00 0.62 C ATOM 597 CD GLU A 40 -0.742 -1.383 6.160 1.00 1.31 C ATOM 598 OE1 GLU A 40 -1.339 -1.838 7.159 1.00 1.43 O ATOM 599 OE2 GLU A 40 -0.359 -0.197 6.073 1.00 2.21 O ATOM 0 H GLU A 40 -3.352 -2.197 2.204 1.00 0.22 H new ATOM 0 HA GLU A 40 -2.168 -0.324 4.069 1.00 0.24 H new ATOM 0 HB2 GLU A 40 -2.521 -2.742 4.579 1.00 0.28 H new ATOM 0 HB3 GLU A 40 -1.422 -3.171 3.283 1.00 0.28 H new ATOM 0 HG2 GLU A 40 -0.235 -3.309 5.378 1.00 0.62 H new ATOM 0 HG3 GLU A 40 0.415 -1.967 4.457 1.00 0.62 H new ATOM 606 N LEU A 41 0.194 0.018 3.140 1.00 0.19 N ATOM 607 CA LEU A 41 1.401 0.498 2.468 1.00 0.22 C ATOM 608 C LEU A 41 2.607 0.380 3.395 1.00 0.21 C ATOM 609 O LEU A 41 2.484 0.558 4.607 1.00 0.29 O ATOM 610 CB LEU A 41 1.244 1.959 2.031 1.00 0.34 C ATOM 611 CG LEU A 41 0.091 2.247 1.065 1.00 0.36 C ATOM 612 CD1 LEU A 41 -0.020 3.741 0.797 1.00 1.06 C ATOM 613 CD2 LEU A 41 0.280 1.489 -0.241 1.00 1.30 C ATOM 0 H LEU A 41 0.158 0.229 4.137 1.00 0.19 H new ATOM 0 HA LEU A 41 1.556 -0.121 1.584 1.00 0.22 H new ATOM 0 HB2 LEU A 41 1.108 2.572 2.922 1.00 0.34 H new ATOM 0 HB3 LEU A 41 2.174 2.280 1.562 1.00 0.34 H new ATOM 0 HG LEU A 41 -0.835 1.907 1.529 1.00 0.36 H new ATOM 0 HD11 LEU A 41 -0.844 3.927 0.109 1.00 1.06 H new ATOM 0 HD12 LEU A 41 -0.204 4.266 1.734 1.00 1.06 H new ATOM 0 HD13 LEU A 41 0.909 4.102 0.356 1.00 1.06 H new ATOM 0 HD21 LEU A 41 -0.550 1.708 -0.912 1.00 1.30 H new ATOM 0 HD22 LEU A 41 1.215 1.797 -0.708 1.00 1.30 H new ATOM 0 HD23 LEU A 41 0.310 0.418 -0.039 1.00 1.30 H new ATOM 625 N GLY A 42 3.772 0.080 2.826 1.00 0.21 N ATOM 626 CA GLY A 42 4.971 -0.044 3.637 1.00 0.22 C ATOM 627 C GLY A 42 6.193 -0.449 2.837 1.00 0.20 C ATOM 628 O GLY A 42 6.225 -0.299 1.615 1.00 0.24 O ATOM 0 H GLY A 42 3.907 -0.078 1.827 1.00 0.21 H new ATOM 0 HA2 GLY A 42 5.167 0.907 4.132 1.00 0.22 H new ATOM 0 HA3 GLY A 42 4.797 -0.781 4.421 1.00 0.22 H new ATOM 632 N CYS A 43 7.202 -0.963 3.536 1.00 0.21 N ATOM 633 CA CYS A 43 8.439 -1.397 2.902 1.00 0.21 C ATOM 634 C CYS A 43 8.681 -2.884 3.134 1.00 0.17 C ATOM 635 O CYS A 43 8.070 -3.490 4.013 1.00 0.22 O ATOM 636 CB CYS A 43 9.614 -0.598 3.456 1.00 0.26 C ATOM 637 SG CYS A 43 9.705 1.116 2.853 1.00 1.25 S ATOM 0 H CYS A 43 7.184 -1.089 4.548 1.00 0.21 H new ATOM 0 HA CYS A 43 8.349 -1.224 1.830 1.00 0.21 H new ATOM 0 HB2 CYS A 43 9.549 -0.585 4.544 1.00 0.26 H new ATOM 0 HB3 CYS A 43 10.541 -1.111 3.199 1.00 0.26 H new ATOM 642 N ALA A 44 9.584 -3.466 2.349 1.00 0.19 N ATOM 643 CA ALA A 44 9.904 -4.879 2.480 1.00 0.19 C ATOM 644 C ALA A 44 11.210 -5.210 1.775 1.00 0.18 C ATOM 645 O ALA A 44 11.535 -4.621 0.747 1.00 0.20 O ATOM 646 CB ALA A 44 8.770 -5.727 1.932 1.00 0.23 C ATOM 0 H ALA A 44 10.104 -2.980 1.618 1.00 0.19 H new ATOM 0 HA ALA A 44 10.029 -5.105 3.539 1.00 0.19 H new ATOM 0 HB1 ALA A 44 9.022 -6.782 2.036 1.00 0.23 H new ATOM 0 HB2 ALA A 44 7.856 -5.516 2.487 1.00 0.23 H new ATOM 0 HB3 ALA A 44 8.617 -5.493 0.879 1.00 0.23 H new ATOM 652 N ALA A 45 11.961 -6.147 2.341 1.00 0.19 N ATOM 653 CA ALA A 45 13.228 -6.556 1.754 1.00 0.21 C ATOM 654 C ALA A 45 13.006 -7.112 0.355 1.00 0.20 C ATOM 655 O ALA A 45 13.891 -7.048 -0.498 1.00 0.22 O ATOM 656 CB ALA A 45 13.911 -7.591 2.636 1.00 0.24 C ATOM 0 H ALA A 45 11.715 -6.635 3.202 1.00 0.19 H new ATOM 0 HA ALA A 45 13.877 -5.683 1.681 1.00 0.21 H new ATOM 0 HB1 ALA A 45 14.857 -7.887 2.183 1.00 0.24 H new ATOM 0 HB2 ALA A 45 14.098 -7.163 3.621 1.00 0.24 H new ATOM 0 HB3 ALA A 45 13.268 -8.465 2.736 1.00 0.24 H new ATOM 662 N THR A 46 11.809 -7.645 0.132 1.00 0.19 N ATOM 663 CA THR A 46 11.448 -8.219 -1.156 1.00 0.21 C ATOM 664 C THR A 46 9.943 -8.144 -1.384 1.00 0.20 C ATOM 665 O THR A 46 9.161 -8.213 -0.434 1.00 0.22 O ATOM 666 CB THR A 46 11.885 -9.692 -1.258 1.00 0.24 C ATOM 667 OG1 THR A 46 11.500 -10.401 -0.073 1.00 0.25 O ATOM 668 CG2 THR A 46 13.389 -9.807 -1.458 1.00 0.31 C ATOM 0 H THR A 46 11.069 -7.690 0.833 1.00 0.19 H new ATOM 0 HA THR A 46 11.966 -7.635 -1.917 1.00 0.21 H new ATOM 0 HB THR A 46 11.389 -10.131 -2.124 1.00 0.24 H new ATOM 0 HG1 THR A 46 11.780 -11.337 -0.146 1.00 0.25 H new ATOM 0 HG21 THR A 46 13.668 -10.859 -1.526 1.00 0.31 H new ATOM 0 HG22 THR A 46 13.674 -9.296 -2.377 1.00 0.31 H new ATOM 0 HG23 THR A 46 13.904 -9.349 -0.614 1.00 0.31 H new ATOM 676 N CYS A 47 9.545 -7.990 -2.646 1.00 0.21 N ATOM 677 CA CYS A 47 8.132 -7.923 -3.009 1.00 0.24 C ATOM 678 C CYS A 47 7.335 -9.010 -2.281 1.00 0.25 C ATOM 679 O CYS A 47 7.615 -10.197 -2.445 1.00 0.32 O ATOM 680 CB CYS A 47 7.977 -8.094 -4.523 1.00 0.29 C ATOM 681 SG CYS A 47 6.253 -8.240 -5.088 1.00 0.32 S ATOM 0 H CYS A 47 10.185 -7.909 -3.436 1.00 0.21 H new ATOM 0 HA CYS A 47 7.743 -6.949 -2.712 1.00 0.24 H new ATOM 0 HB2 CYS A 47 8.440 -7.243 -5.022 1.00 0.29 H new ATOM 0 HB3 CYS A 47 8.526 -8.983 -4.834 1.00 0.29 H new ATOM 686 N PRO A 48 6.332 -8.628 -1.463 1.00 0.27 N ATOM 687 CA PRO A 48 5.520 -9.593 -0.716 1.00 0.33 C ATOM 688 C PRO A 48 4.491 -10.289 -1.604 1.00 0.36 C ATOM 689 O PRO A 48 4.207 -9.834 -2.713 1.00 0.36 O ATOM 690 CB PRO A 48 4.841 -8.715 0.332 1.00 0.38 C ATOM 691 CG PRO A 48 4.665 -7.418 -0.357 1.00 0.49 C ATOM 692 CD PRO A 48 5.896 -7.236 -1.199 1.00 0.35 C ATOM 0 HA PRO A 48 6.110 -10.406 -0.293 1.00 0.33 H new ATOM 0 HB2 PRO A 48 3.885 -9.134 0.647 1.00 0.38 H new ATOM 0 HB3 PRO A 48 5.455 -8.613 1.227 1.00 0.38 H new ATOM 0 HG2 PRO A 48 3.766 -7.421 -0.973 1.00 0.49 H new ATOM 0 HG3 PRO A 48 4.557 -6.605 0.361 1.00 0.49 H new ATOM 0 HD2 PRO A 48 5.677 -6.700 -2.123 1.00 0.35 H new ATOM 0 HD3 PRO A 48 6.663 -6.666 -0.674 1.00 0.35 H new ATOM 700 N THR A 49 3.936 -11.393 -1.113 1.00 0.42 N ATOM 701 CA THR A 49 2.949 -12.160 -1.871 1.00 0.49 C ATOM 702 C THR A 49 1.541 -11.984 -1.320 1.00 0.50 C ATOM 703 O THR A 49 1.346 -11.496 -0.207 1.00 0.54 O ATOM 704 CB THR A 49 3.294 -13.661 -1.884 1.00 0.63 C ATOM 705 OG1 THR A 49 3.657 -14.095 -0.569 1.00 0.69 O ATOM 706 CG2 THR A 49 4.430 -13.944 -2.853 1.00 0.68 C ATOM 0 H THR A 49 4.152 -11.778 -0.193 1.00 0.42 H new ATOM 0 HA THR A 49 2.979 -11.770 -2.888 1.00 0.49 H new ATOM 0 HB THR A 49 2.412 -14.211 -2.212 1.00 0.63 H new ATOM 0 HG1 THR A 49 3.873 -15.051 -0.588 1.00 0.69 H new ATOM 0 HG21 THR A 49 4.657 -15.010 -2.846 1.00 0.68 H new ATOM 0 HG22 THR A 49 4.135 -13.642 -3.858 1.00 0.68 H new ATOM 0 HG23 THR A 49 5.314 -13.383 -2.551 1.00 0.68 H new ATOM 714 N VAL A 50 0.563 -12.391 -2.123 1.00 0.54 N ATOM 715 CA VAL A 50 -0.844 -12.297 -1.747 1.00 0.58 C ATOM 716 C VAL A 50 -1.623 -13.519 -2.217 1.00 0.75 C ATOM 717 O VAL A 50 -1.051 -14.453 -2.780 1.00 0.84 O ATOM 718 CB VAL A 50 -1.501 -11.035 -2.336 1.00 0.50 C ATOM 719 CG1 VAL A 50 -0.978 -9.789 -1.645 1.00 0.42 C ATOM 720 CG2 VAL A 50 -1.267 -10.960 -3.837 1.00 0.57 C ATOM 0 H VAL A 50 0.721 -12.793 -3.047 1.00 0.54 H new ATOM 0 HA VAL A 50 -0.874 -12.243 -0.659 1.00 0.58 H new ATOM 0 HB VAL A 50 -2.576 -11.094 -2.163 1.00 0.50 H new ATOM 0 HG11 VAL A 50 -1.454 -8.908 -2.075 1.00 0.42 H new ATOM 0 HG12 VAL A 50 -1.205 -9.841 -0.580 1.00 0.42 H new ATOM 0 HG13 VAL A 50 0.101 -9.722 -1.783 1.00 0.42 H new ATOM 0 HG21 VAL A 50 -1.739 -10.061 -4.234 1.00 0.57 H new ATOM 0 HG22 VAL A 50 -0.196 -10.926 -4.037 1.00 0.57 H new ATOM 0 HG23 VAL A 50 -1.698 -11.839 -4.317 1.00 0.57 H new ATOM 730 N GLU A 51 -2.932 -13.507 -1.981 1.00 0.81 N ATOM 731 CA GLU A 51 -3.788 -14.613 -2.387 1.00 0.98 C ATOM 732 C GLU A 51 -4.783 -14.168 -3.465 1.00 0.93 C ATOM 733 O GLU A 51 -4.409 -13.464 -4.403 1.00 0.92 O ATOM 734 CB GLU A 51 -4.515 -15.200 -1.174 1.00 1.09 C ATOM 735 CG GLU A 51 -5.269 -14.175 -0.345 1.00 0.99 C ATOM 736 CD GLU A 51 -5.822 -14.768 0.936 1.00 1.22 C ATOM 737 OE1 GLU A 51 -6.612 -15.732 0.850 1.00 1.39 O ATOM 738 OE2 GLU A 51 -5.461 -14.275 2.024 1.00 1.31 O ATOM 0 H GLU A 51 -3.421 -12.744 -1.512 1.00 0.81 H new ATOM 0 HA GLU A 51 -3.160 -15.393 -2.818 1.00 0.98 H new ATOM 0 HB2 GLU A 51 -5.217 -15.960 -1.518 1.00 1.09 H new ATOM 0 HB3 GLU A 51 -3.788 -15.703 -0.536 1.00 1.09 H new ATOM 0 HG2 GLU A 51 -4.604 -13.347 -0.102 1.00 0.99 H new ATOM 0 HG3 GLU A 51 -6.088 -13.764 -0.936 1.00 0.99 H new ATOM 745 N SER A 52 -6.044 -14.576 -3.332 1.00 0.98 N ATOM 746 CA SER A 52 -7.062 -14.231 -4.317 1.00 0.97 C ATOM 747 C SER A 52 -7.684 -12.857 -4.065 1.00 0.78 C ATOM 748 O SER A 52 -7.375 -11.891 -4.765 1.00 0.75 O ATOM 749 CB SER A 52 -8.157 -15.298 -4.337 1.00 1.11 C ATOM 750 OG SER A 52 -9.140 -15.002 -5.314 1.00 1.15 O ATOM 0 H SER A 52 -6.382 -15.143 -2.555 1.00 0.98 H new ATOM 0 HA SER A 52 -6.565 -14.189 -5.286 1.00 0.97 H new ATOM 0 HB2 SER A 52 -7.716 -16.273 -4.545 1.00 1.11 H new ATOM 0 HB3 SER A 52 -8.624 -15.362 -3.354 1.00 1.11 H new ATOM 0 HG SER A 52 -9.828 -15.700 -5.308 1.00 1.15 H new ATOM 756 N TYR A 53 -8.560 -12.774 -3.066 1.00 0.73 N ATOM 757 CA TYR A 53 -9.244 -11.521 -2.748 1.00 0.62 C ATOM 758 C TYR A 53 -8.262 -10.397 -2.427 1.00 0.57 C ATOM 759 O TYR A 53 -8.609 -9.219 -2.518 1.00 0.72 O ATOM 760 CB TYR A 53 -10.214 -11.718 -1.578 1.00 0.64 C ATOM 761 CG TYR A 53 -9.548 -12.119 -0.278 1.00 0.69 C ATOM 762 CD1 TYR A 53 -8.980 -11.165 0.559 1.00 0.66 C ATOM 763 CD2 TYR A 53 -9.495 -13.450 0.113 1.00 0.93 C ATOM 764 CE1 TYR A 53 -8.377 -11.528 1.748 1.00 0.77 C ATOM 765 CE2 TYR A 53 -8.895 -13.819 1.302 1.00 1.05 C ATOM 766 CZ TYR A 53 -8.336 -12.856 2.114 1.00 0.94 C ATOM 767 OH TYR A 53 -7.737 -13.220 3.298 1.00 1.10 O ATOM 0 H TYR A 53 -8.813 -13.557 -2.464 1.00 0.73 H new ATOM 0 HA TYR A 53 -9.805 -11.229 -3.636 1.00 0.62 H new ATOM 0 HB2 TYR A 53 -10.766 -10.792 -1.419 1.00 0.64 H new ATOM 0 HB3 TYR A 53 -10.943 -12.481 -1.850 1.00 0.64 H new ATOM 0 HD1 TYR A 53 -9.011 -10.123 0.275 1.00 0.66 H new ATOM 0 HD2 TYR A 53 -9.929 -14.208 -0.522 1.00 0.93 H new ATOM 0 HE1 TYR A 53 -7.940 -10.775 2.387 1.00 0.77 H new ATOM 0 HE2 TYR A 53 -8.864 -14.858 1.594 1.00 1.05 H new ATOM 0 HH TYR A 53 -6.871 -13.639 3.111 1.00 1.10 H new ATOM 777 N GLN A 54 -7.039 -10.758 -2.055 1.00 0.61 N ATOM 778 CA GLN A 54 -6.028 -9.770 -1.715 1.00 0.70 C ATOM 779 C GLN A 54 -4.995 -9.637 -2.832 1.00 0.66 C ATOM 780 O GLN A 54 -4.558 -10.633 -3.410 1.00 0.81 O ATOM 781 CB GLN A 54 -5.369 -10.176 -0.399 1.00 0.85 C ATOM 782 CG GLN A 54 -4.049 -9.486 -0.105 1.00 0.89 C ATOM 783 CD GLN A 54 -3.131 -10.370 0.710 1.00 1.62 C ATOM 784 OE1 GLN A 54 -2.333 -9.889 1.514 1.00 2.37 O ATOM 785 NE2 GLN A 54 -3.240 -11.677 0.496 1.00 1.90 N ATOM 0 H GLN A 54 -6.726 -11.726 -1.982 1.00 0.61 H new ATOM 0 HA GLN A 54 -6.498 -8.793 -1.597 1.00 0.70 H new ATOM 0 HB2 GLN A 54 -6.061 -9.967 0.417 1.00 0.85 H new ATOM 0 HB3 GLN A 54 -5.205 -11.253 -0.409 1.00 0.85 H new ATOM 0 HG2 GLN A 54 -3.561 -9.218 -1.042 1.00 0.89 H new ATOM 0 HG3 GLN A 54 -4.235 -8.557 0.434 1.00 0.89 H new ATOM 0 HE21 GLN A 54 -3.917 -12.028 -0.181 1.00 1.90 H new ATOM 0 HE22 GLN A 54 -2.647 -12.329 1.009 1.00 1.90 H new ATOM 794 N ASP A 55 -4.609 -8.396 -3.129 1.00 0.50 N ATOM 795 CA ASP A 55 -3.632 -8.124 -4.179 1.00 0.46 C ATOM 796 C ASP A 55 -2.524 -7.219 -3.655 1.00 0.40 C ATOM 797 O ASP A 55 -2.681 -6.571 -2.623 1.00 0.38 O ATOM 798 CB ASP A 55 -4.313 -7.465 -5.381 1.00 0.49 C ATOM 799 CG ASP A 55 -3.702 -7.899 -6.700 1.00 0.70 C ATOM 800 OD1 ASP A 55 -4.085 -8.975 -7.204 1.00 0.90 O ATOM 801 OD2 ASP A 55 -2.840 -7.164 -7.225 1.00 0.84 O ATOM 0 H ASP A 55 -4.960 -7.563 -2.656 1.00 0.50 H new ATOM 0 HA ASP A 55 -3.195 -9.072 -4.493 1.00 0.46 H new ATOM 0 HB2 ASP A 55 -5.374 -7.714 -5.376 1.00 0.49 H new ATOM 0 HB3 ASP A 55 -4.239 -6.381 -5.288 1.00 0.49 H new ATOM 806 N ILE A 56 -1.398 -7.188 -4.360 1.00 0.38 N ATOM 807 CA ILE A 56 -0.274 -6.358 -3.950 1.00 0.34 C ATOM 808 C ILE A 56 0.588 -5.918 -5.130 1.00 0.33 C ATOM 809 O ILE A 56 0.631 -6.577 -6.169 1.00 0.36 O ATOM 810 CB ILE A 56 0.630 -7.094 -2.944 1.00 0.37 C ATOM 811 CG1 ILE A 56 1.723 -6.160 -2.426 1.00 0.62 C ATOM 812 CG2 ILE A 56 1.250 -8.324 -3.592 1.00 0.49 C ATOM 813 CD1 ILE A 56 1.773 -6.062 -0.923 1.00 0.55 C ATOM 0 H ILE A 56 -1.241 -7.725 -5.213 1.00 0.38 H new ATOM 0 HA ILE A 56 -0.715 -5.477 -3.484 1.00 0.34 H new ATOM 0 HB ILE A 56 0.019 -7.415 -2.100 1.00 0.37 H new ATOM 0 HG12 ILE A 56 2.689 -6.508 -2.791 1.00 0.62 H new ATOM 0 HG13 ILE A 56 1.565 -5.165 -2.841 1.00 0.62 H new ATOM 0 HG21 ILE A 56 1.887 -8.834 -2.869 1.00 0.49 H new ATOM 0 HG22 ILE A 56 0.460 -8.999 -3.920 1.00 0.49 H new ATOM 0 HG23 ILE A 56 1.848 -8.020 -4.451 1.00 0.49 H new ATOM 0 HD11 ILE A 56 2.573 -5.382 -0.629 1.00 0.55 H new ATOM 0 HD12 ILE A 56 0.821 -5.684 -0.551 1.00 0.55 H new ATOM 0 HD13 ILE A 56 1.962 -7.049 -0.500 1.00 0.55 H new ATOM 825 N LYS A 57 1.266 -4.792 -4.948 1.00 0.34 N ATOM 826 CA LYS A 57 2.178 -4.262 -5.951 1.00 0.36 C ATOM 827 C LYS A 57 3.521 -3.981 -5.287 1.00 0.33 C ATOM 828 O LYS A 57 3.572 -3.663 -4.098 1.00 0.53 O ATOM 829 CB LYS A 57 1.605 -2.999 -6.601 1.00 0.40 C ATOM 830 CG LYS A 57 2.127 -1.696 -6.017 1.00 1.32 C ATOM 831 CD LYS A 57 1.292 -0.506 -6.472 1.00 1.62 C ATOM 832 CE LYS A 57 1.539 -0.164 -7.934 1.00 2.06 C ATOM 833 NZ LYS A 57 0.887 -1.135 -8.857 1.00 2.48 N ATOM 0 H LYS A 57 1.199 -4.223 -4.104 1.00 0.34 H new ATOM 0 HA LYS A 57 2.314 -4.995 -6.747 1.00 0.36 H new ATOM 0 HB2 LYS A 57 1.830 -3.020 -7.667 1.00 0.40 H new ATOM 0 HB3 LYS A 57 0.519 -3.017 -6.504 1.00 0.40 H new ATOM 0 HG2 LYS A 57 2.117 -1.754 -4.929 1.00 1.32 H new ATOM 0 HG3 LYS A 57 3.164 -1.551 -6.319 1.00 1.32 H new ATOM 0 HD2 LYS A 57 0.235 -0.727 -6.325 1.00 1.62 H new ATOM 0 HD3 LYS A 57 1.526 0.360 -5.852 1.00 1.62 H new ATOM 0 HE2 LYS A 57 1.163 0.838 -8.139 1.00 2.06 H new ATOM 0 HE3 LYS A 57 2.612 -0.148 -8.125 1.00 2.06 H new ATOM 0 HZ1 LYS A 57 0.393 -0.618 -9.612 1.00 2.48 H new ATOM 0 HZ2 LYS A 57 1.610 -1.754 -9.277 1.00 2.48 H new ATOM 0 HZ3 LYS A 57 0.202 -1.712 -8.327 1.00 2.48 H new ATOM 847 N CYS A 58 4.604 -4.100 -6.040 1.00 0.23 N ATOM 848 CA CYS A 58 5.934 -3.883 -5.474 1.00 0.21 C ATOM 849 C CYS A 58 6.832 -3.080 -6.406 1.00 0.17 C ATOM 850 O CYS A 58 6.882 -3.326 -7.611 1.00 0.29 O ATOM 851 CB CYS A 58 6.588 -5.226 -5.148 1.00 0.31 C ATOM 852 SG CYS A 58 5.416 -6.480 -4.537 1.00 1.04 S ATOM 0 H CYS A 58 4.594 -4.342 -7.031 1.00 0.23 H new ATOM 0 HA CYS A 58 5.809 -3.302 -4.560 1.00 0.21 H new ATOM 0 HB2 CYS A 58 7.081 -5.607 -6.042 1.00 0.31 H new ATOM 0 HB3 CYS A 58 7.364 -5.070 -4.398 1.00 0.31 H new ATOM 857 N CYS A 59 7.546 -2.122 -5.823 1.00 0.20 N ATOM 858 CA CYS A 59 8.460 -1.268 -6.575 1.00 0.22 C ATOM 859 C CYS A 59 9.555 -0.735 -5.663 1.00 0.18 C ATOM 860 O CYS A 59 9.508 -0.926 -4.451 1.00 0.30 O ATOM 861 CB CYS A 59 7.712 -0.098 -7.209 1.00 0.38 C ATOM 862 SG CYS A 59 6.629 -0.557 -8.599 1.00 0.68 S ATOM 0 H CYS A 59 7.509 -1.917 -4.825 1.00 0.20 H new ATOM 0 HA CYS A 59 8.908 -1.869 -7.366 1.00 0.22 H new ATOM 0 HB2 CYS A 59 7.110 0.390 -6.442 1.00 0.38 H new ATOM 0 HB3 CYS A 59 8.439 0.635 -7.558 1.00 0.38 H new ATOM 867 N SER A 60 10.533 -0.056 -6.248 1.00 0.20 N ATOM 868 CA SER A 60 11.638 0.495 -5.474 1.00 0.21 C ATOM 869 C SER A 60 11.560 2.020 -5.398 1.00 0.16 C ATOM 870 O SER A 60 12.575 2.689 -5.197 1.00 0.22 O ATOM 871 CB SER A 60 12.972 0.061 -6.084 1.00 0.31 C ATOM 872 OG SER A 60 13.075 0.470 -7.436 1.00 1.22 O ATOM 0 H SER A 60 10.584 0.126 -7.250 1.00 0.20 H new ATOM 0 HA SER A 60 11.566 0.107 -4.458 1.00 0.21 H new ATOM 0 HB2 SER A 60 13.794 0.488 -5.509 1.00 0.31 H new ATOM 0 HB3 SER A 60 13.068 -1.023 -6.021 1.00 0.31 H new ATOM 0 HG SER A 60 13.938 0.181 -7.800 1.00 1.22 H new ATOM 878 N THR A 61 10.352 2.563 -5.548 1.00 0.17 N ATOM 879 CA THR A 61 10.148 4.010 -5.490 1.00 0.18 C ATOM 880 C THR A 61 8.742 4.356 -5.000 1.00 0.15 C ATOM 881 O THR A 61 7.769 3.708 -5.385 1.00 0.15 O ATOM 882 CB THR A 61 10.362 4.669 -6.868 1.00 0.24 C ATOM 883 OG1 THR A 61 9.587 3.989 -7.862 1.00 1.25 O ATOM 884 CG2 THR A 61 11.831 4.653 -7.265 1.00 1.07 C ATOM 0 H THR A 61 9.502 2.024 -5.710 1.00 0.17 H new ATOM 0 HA THR A 61 10.885 4.396 -4.786 1.00 0.18 H new ATOM 0 HB THR A 61 10.037 5.707 -6.798 1.00 0.24 H new ATOM 0 HG1 THR A 61 9.727 4.415 -8.734 1.00 1.25 H new ATOM 0 HG21 THR A 61 11.949 5.124 -8.241 1.00 1.07 H new ATOM 0 HG22 THR A 61 12.414 5.200 -6.524 1.00 1.07 H new ATOM 0 HG23 THR A 61 12.183 3.623 -7.315 1.00 1.07 H new ATOM 892 N ASP A 62 8.645 5.373 -4.141 1.00 0.17 N ATOM 893 CA ASP A 62 7.361 5.813 -3.608 1.00 0.18 C ATOM 894 C ASP A 62 6.368 6.118 -4.723 1.00 0.17 C ATOM 895 O ASP A 62 5.158 5.982 -4.542 1.00 0.18 O ATOM 896 CB ASP A 62 7.538 7.051 -2.728 1.00 0.23 C ATOM 897 CG ASP A 62 8.209 8.193 -3.466 1.00 0.25 C ATOM 898 OD1 ASP A 62 7.490 8.996 -4.097 1.00 0.28 O ATOM 899 OD2 ASP A 62 9.454 8.285 -3.411 1.00 0.29 O ATOM 0 H ASP A 62 9.445 5.907 -3.801 1.00 0.17 H new ATOM 0 HA ASP A 62 6.963 4.996 -3.006 1.00 0.18 H new ATOM 0 HB2 ASP A 62 6.563 7.379 -2.366 1.00 0.23 H new ATOM 0 HB3 ASP A 62 8.132 6.789 -1.852 1.00 0.23 H new ATOM 904 N ASP A 63 6.885 6.522 -5.877 1.00 0.22 N ATOM 905 CA ASP A 63 6.039 6.854 -7.017 1.00 0.27 C ATOM 906 C ASP A 63 5.268 5.630 -7.508 1.00 0.25 C ATOM 907 O ASP A 63 4.486 5.718 -8.455 1.00 0.32 O ATOM 908 CB ASP A 63 6.889 7.432 -8.151 1.00 0.36 C ATOM 909 CG ASP A 63 6.052 7.881 -9.334 1.00 1.08 C ATOM 910 OD1 ASP A 63 5.514 9.007 -9.287 1.00 1.39 O ATOM 911 OD2 ASP A 63 5.937 7.107 -10.308 1.00 1.76 O ATOM 0 H ASP A 63 7.885 6.628 -6.048 1.00 0.22 H new ATOM 0 HA ASP A 63 5.314 7.602 -6.695 1.00 0.27 H new ATOM 0 HB2 ASP A 63 7.464 8.278 -7.775 1.00 0.36 H new ATOM 0 HB3 ASP A 63 7.607 6.681 -8.482 1.00 0.36 H new ATOM 916 N CYS A 64 5.484 4.490 -6.858 1.00 0.25 N ATOM 917 CA CYS A 64 4.806 3.261 -7.243 1.00 0.28 C ATOM 918 C CYS A 64 4.067 2.627 -6.065 1.00 0.25 C ATOM 919 O CYS A 64 3.370 1.629 -6.236 1.00 0.31 O ATOM 920 CB CYS A 64 5.808 2.266 -7.828 1.00 0.32 C ATOM 921 SG CYS A 64 5.056 0.712 -8.417 1.00 0.41 S ATOM 0 H CYS A 64 6.120 4.394 -6.067 1.00 0.25 H new ATOM 0 HA CYS A 64 4.066 3.518 -8.001 1.00 0.28 H new ATOM 0 HB2 CYS A 64 6.333 2.740 -8.657 1.00 0.32 H new ATOM 0 HB3 CYS A 64 6.555 2.031 -7.070 1.00 0.32 H new ATOM 926 N ASN A 65 4.211 3.200 -4.869 1.00 0.24 N ATOM 927 CA ASN A 65 3.521 2.660 -3.696 1.00 0.24 C ATOM 928 C ASN A 65 2.713 3.743 -2.962 1.00 0.25 C ATOM 929 O ASN A 65 2.924 4.002 -1.774 1.00 0.35 O ATOM 930 CB ASN A 65 4.507 1.965 -2.742 1.00 0.25 C ATOM 931 CG ASN A 65 5.095 2.884 -1.716 1.00 0.67 C ATOM 932 OD1 ASN A 65 5.980 3.667 -2.030 1.00 1.59 O ATOM 933 ND2 ASN A 65 4.588 2.813 -0.488 1.00 0.46 N ATOM 0 H ASN A 65 4.787 4.022 -4.688 1.00 0.24 H new ATOM 0 HA ASN A 65 2.814 1.911 -4.053 1.00 0.24 H new ATOM 0 HB2 ASN A 65 3.994 1.148 -2.235 1.00 0.25 H new ATOM 0 HB3 ASN A 65 5.314 1.522 -3.326 1.00 0.25 H new ATOM 0 HD21 ASN A 65 4.937 3.431 0.245 1.00 0.46 H new ATOM 0 HD22 ASN A 65 3.850 2.141 -0.279 1.00 0.46 H new ATOM 940 N PRO A 66 1.789 4.420 -3.674 1.00 0.25 N ATOM 941 CA PRO A 66 0.927 5.436 -3.094 1.00 0.29 C ATOM 942 C PRO A 66 -0.450 4.861 -2.779 1.00 0.31 C ATOM 943 O PRO A 66 -0.599 3.648 -2.635 1.00 0.64 O ATOM 944 CB PRO A 66 0.841 6.427 -4.243 1.00 0.34 C ATOM 945 CG PRO A 66 0.745 5.552 -5.448 1.00 0.46 C ATOM 946 CD PRO A 66 1.533 4.301 -5.124 1.00 0.30 C ATOM 0 HA PRO A 66 1.289 5.856 -2.156 1.00 0.29 H new ATOM 0 HB2 PRO A 66 -0.029 7.077 -4.148 1.00 0.34 H new ATOM 0 HB3 PRO A 66 1.719 7.072 -4.284 1.00 0.34 H new ATOM 0 HG2 PRO A 66 -0.294 5.311 -5.672 1.00 0.46 H new ATOM 0 HG3 PRO A 66 1.153 6.053 -6.326 1.00 0.46 H new ATOM 0 HD2 PRO A 66 0.968 3.399 -5.359 1.00 0.30 H new ATOM 0 HD3 PRO A 66 2.462 4.253 -5.693 1.00 0.30 H new ATOM 954 N HIS A 67 -1.449 5.727 -2.665 1.00 0.26 N ATOM 955 CA HIS A 67 -2.810 5.279 -2.404 1.00 0.30 C ATOM 956 C HIS A 67 -3.564 5.110 -3.727 1.00 0.39 C ATOM 957 O HIS A 67 -3.933 6.098 -4.361 1.00 0.56 O ATOM 958 CB HIS A 67 -3.542 6.276 -1.507 1.00 0.39 C ATOM 959 CG HIS A 67 -4.611 5.642 -0.674 1.00 0.44 C ATOM 960 ND1 HIS A 67 -5.959 5.811 -0.915 1.00 0.59 N ATOM 961 CD2 HIS A 67 -4.522 4.826 0.402 1.00 0.46 C ATOM 962 CE1 HIS A 67 -6.652 5.126 -0.022 1.00 0.64 C ATOM 963 NE2 HIS A 67 -5.804 4.520 0.788 1.00 0.56 N ATOM 0 H HIS A 67 -1.343 6.738 -2.749 1.00 0.26 H new ATOM 0 HA HIS A 67 -2.769 4.319 -1.889 1.00 0.30 H new ATOM 0 HB2 HIS A 67 -2.820 6.764 -0.852 1.00 0.39 H new ATOM 0 HB3 HIS A 67 -3.987 7.055 -2.127 1.00 0.39 H new ATOM 0 HD2 HIS A 67 -3.612 4.480 0.870 1.00 0.46 H new ATOM 0 HE1 HIS A 67 -7.729 5.071 0.035 1.00 0.64 H new ATOM 0 HE2 HIS A 67 -6.059 3.921 1.573 1.00 0.56 H new ATOM 972 N PRO A 68 -3.800 3.856 -4.164 1.00 0.43 N ATOM 973 CA PRO A 68 -4.495 3.567 -5.430 1.00 0.57 C ATOM 974 C PRO A 68 -5.830 4.291 -5.568 1.00 0.75 C ATOM 975 O PRO A 68 -6.155 4.805 -6.638 1.00 0.94 O ATOM 976 CB PRO A 68 -4.709 2.053 -5.362 1.00 0.71 C ATOM 977 CG PRO A 68 -3.580 1.570 -4.531 1.00 0.86 C ATOM 978 CD PRO A 68 -3.423 2.611 -3.465 1.00 0.53 C ATOM 0 HA PRO A 68 -3.919 3.904 -6.292 1.00 0.57 H new ATOM 0 HB2 PRO A 68 -5.671 1.805 -4.912 1.00 0.71 H new ATOM 0 HB3 PRO A 68 -4.696 1.603 -6.355 1.00 0.71 H new ATOM 0 HG2 PRO A 68 -3.794 0.592 -4.101 1.00 0.86 H new ATOM 0 HG3 PRO A 68 -2.669 1.466 -5.121 1.00 0.86 H new ATOM 0 HD2 PRO A 68 -4.071 2.415 -2.610 1.00 0.53 H new ATOM 0 HD3 PRO A 68 -2.401 2.653 -3.088 1.00 0.53 H new