USER MOD reduce.3.24.130724 H: found=0, std=0, add=429, rem=0, adj=21 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 28 CYS SG : rot -163:sc= -3.47! USER MOD Set 1.2: A 37 LYS NZ :NH3+ 161:sc= -0.0737 (180deg=-0.37) USER MOD Set 2.1: A 24 THR OG1 : rot 53:sc= 0.165 USER MOD Set 2.2: A 65 ASN : amide:sc= -0.599 K(o=-0.43,f=-7.2!) USER MOD Set 3.1: A 2 THR OG1 : rot 101:sc= 1.26 USER MOD Set 3.2: A 12 SER OG : rot 180:sc= -0.927 USER MOD Single : A 1 ILE N :NH3+ 152:sc= -0.0622 (180deg=-0.456) USER MOD Single : A 4 TYR OH : rot 104:sc= 0.37 USER MOD Single : A 5 LYS NZ :NH3+ -164:sc= -0.0738 (180deg=-0.362) USER MOD Single : A 6 THR OG1 : rot 180:sc= -1.01 USER MOD Single : A 11 THR OG1 : rot -73:sc= 0.00135 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -0.394 K(o=-0.39,f=-9.2!) USER MOD Single : A 20 ASN : amide:sc= -0.527 X(o=-0.53,f=-0.26) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -154:sc= -0.17 (180deg=-1.32) USER MOD Single : A 26 THR OG1 : rot 23:sc= -1.23! USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot 180:sc= 0.00554 USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 53 TYR OH : rot -109:sc= 0.832 USER MOD Single : A 54 GLN :FLIP amide:sc= -20.9! C(o=-25!,f=-21!) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 67 HIS : no HD1:sc= -0.779 X(o=-0.78,f=-0.34) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 15.706 4.491 -0.229 1.00 0.29 N ATOM 2 CA ILE A 1 14.375 4.326 -0.870 1.00 0.23 C ATOM 3 C ILE A 1 13.256 4.775 0.060 1.00 0.20 C ATOM 4 O ILE A 1 13.342 4.616 1.278 1.00 0.27 O ATOM 5 CB ILE A 1 14.131 2.859 -1.281 1.00 0.22 C ATOM 6 CG1 ILE A 1 12.692 2.667 -1.766 1.00 0.20 C ATOM 7 CG2 ILE A 1 14.431 1.928 -0.119 1.00 0.28 C ATOM 8 CD1 ILE A 1 12.401 1.272 -2.278 1.00 0.19 C ATOM 0 H1 ILE A 1 16.369 3.792 -0.621 1.00 0.29 H new ATOM 0 H2 ILE A 1 16.064 5.450 -0.414 1.00 0.29 H new ATOM 0 H3 ILE A 1 15.617 4.347 0.797 1.00 0.29 H new ATOM 0 HA ILE A 1 14.372 4.953 -1.762 1.00 0.23 H new ATOM 0 HB ILE A 1 14.804 2.615 -2.103 1.00 0.22 H new ATOM 0 HG12 ILE A 1 12.009 2.893 -0.947 1.00 0.20 H new ATOM 0 HG13 ILE A 1 12.487 3.385 -2.560 1.00 0.20 H new ATOM 0 HG21 ILE A 1 14.254 0.897 -0.424 1.00 0.28 H new ATOM 0 HG22 ILE A 1 15.472 2.044 0.181 1.00 0.28 H new ATOM 0 HG23 ILE A 1 13.782 2.174 0.721 1.00 0.28 H new ATOM 0 HD11 ILE A 1 11.362 1.213 -2.604 1.00 0.19 H new ATOM 0 HD12 ILE A 1 13.058 1.048 -3.118 1.00 0.19 H new ATOM 0 HD13 ILE A 1 12.573 0.549 -1.481 1.00 0.19 H new ATOM 22 N THR A 2 12.205 5.334 -0.528 1.00 0.18 N ATOM 23 CA THR A 2 11.062 5.810 0.225 1.00 0.17 C ATOM 24 C THR A 2 9.766 5.216 -0.314 1.00 0.20 C ATOM 25 O THR A 2 9.717 4.725 -1.441 1.00 0.27 O ATOM 26 CB THR A 2 10.967 7.340 0.165 1.00 0.19 C ATOM 27 OG1 THR A 2 11.213 7.796 -1.170 1.00 0.26 O ATOM 28 CG2 THR A 2 11.957 7.983 1.119 1.00 0.19 C ATOM 0 H THR A 2 12.126 5.468 -1.536 1.00 0.18 H new ATOM 0 HA THR A 2 11.202 5.494 1.259 1.00 0.17 H new ATOM 0 HB THR A 2 9.960 7.630 0.466 1.00 0.19 H new ATOM 0 HG1 THR A 2 10.361 8.010 -1.605 1.00 0.26 H new ATOM 0 HG21 THR A 2 11.870 9.068 1.057 1.00 0.19 H new ATOM 0 HG22 THR A 2 11.744 7.659 2.138 1.00 0.19 H new ATOM 0 HG23 THR A 2 12.970 7.685 0.848 1.00 0.19 H new ATOM 36 N CYS A 3 8.718 5.267 0.501 1.00 0.16 N ATOM 37 CA CYS A 3 7.409 4.744 0.108 1.00 0.19 C ATOM 38 C CYS A 3 6.297 5.571 0.748 1.00 0.19 C ATOM 39 O CYS A 3 6.513 6.221 1.771 1.00 0.27 O ATOM 40 CB CYS A 3 7.264 3.273 0.520 1.00 0.24 C ATOM 41 SG CYS A 3 8.835 2.350 0.603 1.00 0.41 S ATOM 0 H CYS A 3 8.747 5.665 1.440 1.00 0.16 H new ATOM 0 HA CYS A 3 7.328 4.811 -0.977 1.00 0.19 H new ATOM 0 HB2 CYS A 3 6.780 3.228 1.495 1.00 0.24 H new ATOM 0 HB3 CYS A 3 6.602 2.775 -0.188 1.00 0.24 H new ATOM 46 N TYR A 4 5.107 5.549 0.148 1.00 0.16 N ATOM 47 CA TYR A 4 3.979 6.304 0.676 1.00 0.18 C ATOM 48 C TYR A 4 3.152 5.471 1.643 1.00 0.23 C ATOM 49 O TYR A 4 2.944 4.278 1.432 1.00 0.26 O ATOM 50 CB TYR A 4 3.100 6.793 -0.470 1.00 0.20 C ATOM 51 CG TYR A 4 3.720 7.918 -1.268 1.00 0.20 C ATOM 52 CD1 TYR A 4 4.259 9.024 -0.629 1.00 0.31 C ATOM 53 CD2 TYR A 4 3.775 7.871 -2.657 1.00 0.33 C ATOM 54 CE1 TYR A 4 4.833 10.055 -1.348 1.00 0.36 C ATOM 55 CE2 TYR A 4 4.350 8.896 -3.383 1.00 0.35 C ATOM 56 CZ TYR A 4 4.845 9.989 -2.745 1.00 0.28 C ATOM 57 OH TYR A 4 5.450 11.009 -3.444 1.00 0.35 O ATOM 0 H TYR A 4 4.903 5.019 -0.699 1.00 0.16 H new ATOM 0 HA TYR A 4 4.375 7.159 1.224 1.00 0.18 H new ATOM 0 HB2 TYR A 4 2.889 5.958 -1.138 1.00 0.20 H new ATOM 0 HB3 TYR A 4 2.144 7.128 -0.067 1.00 0.20 H new ATOM 0 HD1 TYR A 4 4.230 9.081 0.449 1.00 0.31 H new ATOM 0 HD2 TYR A 4 3.361 7.019 -3.176 1.00 0.33 H new ATOM 0 HE1 TYR A 4 5.267 10.902 -0.837 1.00 0.36 H new ATOM 0 HE2 TYR A 4 4.406 8.829 -4.459 1.00 0.35 H new ATOM 0 HH TYR A 4 6.323 10.708 -3.771 1.00 0.35 H new ATOM 67 N LYS A 5 2.701 6.110 2.715 1.00 0.32 N ATOM 68 CA LYS A 5 1.876 5.443 3.716 1.00 0.40 C ATOM 69 C LYS A 5 0.433 5.337 3.232 1.00 0.49 C ATOM 70 O LYS A 5 0.101 5.818 2.152 1.00 0.86 O ATOM 71 CB LYS A 5 1.927 6.207 5.042 1.00 0.58 C ATOM 72 CG LYS A 5 3.332 6.354 5.608 1.00 0.92 C ATOM 73 CD LYS A 5 3.959 5.003 5.916 1.00 1.68 C ATOM 74 CE LYS A 5 3.234 4.292 7.049 1.00 2.11 C ATOM 75 NZ LYS A 5 3.237 5.096 8.302 1.00 2.69 N ATOM 0 H LYS A 5 2.893 7.092 2.914 1.00 0.32 H new ATOM 0 HA LYS A 5 2.269 4.438 3.872 1.00 0.40 H new ATOM 0 HB2 LYS A 5 1.497 7.198 4.897 1.00 0.58 H new ATOM 0 HB3 LYS A 5 1.302 5.692 5.772 1.00 0.58 H new ATOM 0 HG2 LYS A 5 3.957 6.891 4.895 1.00 0.92 H new ATOM 0 HG3 LYS A 5 3.297 6.955 6.517 1.00 0.92 H new ATOM 0 HD2 LYS A 5 3.938 4.379 5.022 1.00 1.68 H new ATOM 0 HD3 LYS A 5 5.007 5.140 6.184 1.00 1.68 H new ATOM 0 HE2 LYS A 5 2.205 4.089 6.751 1.00 2.11 H new ATOM 0 HE3 LYS A 5 3.708 3.328 7.235 1.00 2.11 H new ATOM 0 HZ1 LYS A 5 2.985 4.487 9.106 1.00 2.69 H new ATOM 0 HZ2 LYS A 5 4.184 5.497 8.455 1.00 2.69 H new ATOM 0 HZ3 LYS A 5 2.544 5.867 8.221 1.00 2.69 H new ATOM 89 N THR A 6 -0.416 4.689 4.023 1.00 0.46 N ATOM 90 CA THR A 6 -1.826 4.527 3.670 1.00 0.50 C ATOM 91 C THR A 6 -2.706 5.665 4.207 1.00 0.60 C ATOM 92 O THR A 6 -3.575 6.160 3.486 1.00 0.64 O ATOM 93 CB THR A 6 -2.391 3.188 4.187 1.00 0.57 C ATOM 94 OG1 THR A 6 -3.145 3.396 5.386 1.00 1.51 O ATOM 95 CG2 THR A 6 -1.273 2.196 4.458 1.00 1.08 C ATOM 0 H THR A 6 -0.154 4.267 4.914 1.00 0.46 H new ATOM 0 HA THR A 6 -1.855 4.546 2.581 1.00 0.50 H new ATOM 0 HB THR A 6 -3.043 2.780 3.415 1.00 0.57 H new ATOM 0 HG1 THR A 6 -3.499 2.539 5.702 1.00 1.51 H new ATOM 0 HG21 THR A 6 -1.697 1.260 4.822 1.00 1.08 H new ATOM 0 HG22 THR A 6 -0.720 2.010 3.537 1.00 1.08 H new ATOM 0 HG23 THR A 6 -0.598 2.605 5.210 1.00 1.08 H new ATOM 103 N PRO A 7 -2.506 6.098 5.474 1.00 0.71 N ATOM 104 CA PRO A 7 -3.319 7.161 6.088 1.00 0.85 C ATOM 105 C PRO A 7 -3.495 8.397 5.215 1.00 0.81 C ATOM 106 O PRO A 7 -2.770 8.598 4.245 1.00 0.76 O ATOM 107 CB PRO A 7 -2.542 7.510 7.356 1.00 0.97 C ATOM 108 CG PRO A 7 -1.845 6.249 7.719 1.00 1.03 C ATOM 109 CD PRO A 7 -1.483 5.591 6.416 1.00 0.76 C ATOM 0 HA PRO A 7 -4.339 6.818 6.261 1.00 0.85 H new ATOM 0 HB2 PRO A 7 -1.833 8.319 7.178 1.00 0.97 H new ATOM 0 HB3 PRO A 7 -3.209 7.840 8.153 1.00 0.97 H new ATOM 0 HG2 PRO A 7 -0.955 6.452 8.315 1.00 1.03 H new ATOM 0 HG3 PRO A 7 -2.489 5.604 8.317 1.00 1.03 H new ATOM 0 HD2 PRO A 7 -0.476 5.860 6.097 1.00 0.76 H new ATOM 0 HD3 PRO A 7 -1.513 4.504 6.494 1.00 0.76 H new ATOM 117 N ILE A 8 -4.471 9.227 5.585 1.00 0.89 N ATOM 118 CA ILE A 8 -4.775 10.455 4.854 1.00 0.90 C ATOM 119 C ILE A 8 -3.512 11.251 4.515 1.00 0.81 C ATOM 120 O ILE A 8 -3.324 11.645 3.364 1.00 0.77 O ATOM 121 CB ILE A 8 -5.751 11.352 5.646 1.00 1.04 C ATOM 122 CG1 ILE A 8 -7.094 10.639 5.828 1.00 1.15 C ATOM 123 CG2 ILE A 8 -5.938 12.689 4.940 1.00 1.08 C ATOM 124 CD1 ILE A 8 -8.082 11.403 6.683 1.00 1.82 C ATOM 0 H ILE A 8 -5.069 9.067 6.395 1.00 0.89 H new ATOM 0 HA ILE A 8 -5.248 10.148 3.921 1.00 0.90 H new ATOM 0 HB ILE A 8 -5.328 11.546 6.632 1.00 1.04 H new ATOM 0 HG12 ILE A 8 -7.537 10.463 4.848 1.00 1.15 H new ATOM 0 HG13 ILE A 8 -6.918 9.662 6.278 1.00 1.15 H new ATOM 0 HG21 ILE A 8 -6.629 13.309 5.512 1.00 1.08 H new ATOM 0 HG22 ILE A 8 -4.976 13.196 4.860 1.00 1.08 H new ATOM 0 HG23 ILE A 8 -6.343 12.520 3.942 1.00 1.08 H new ATOM 0 HD11 ILE A 8 -9.008 10.834 6.765 1.00 1.82 H new ATOM 0 HD12 ILE A 8 -7.661 11.556 7.677 1.00 1.82 H new ATOM 0 HD13 ILE A 8 -8.289 12.369 6.224 1.00 1.82 H new ATOM 136 N PRO A 9 -2.633 11.519 5.506 1.00 0.81 N ATOM 137 CA PRO A 9 -1.392 12.269 5.272 1.00 0.75 C ATOM 138 C PRO A 9 -0.337 11.448 4.543 1.00 0.61 C ATOM 139 O PRO A 9 0.838 11.491 4.902 1.00 0.56 O ATOM 140 CB PRO A 9 -0.913 12.588 6.684 1.00 0.84 C ATOM 141 CG PRO A 9 -1.416 11.451 7.492 1.00 0.89 C ATOM 142 CD PRO A 9 -2.772 11.139 6.928 1.00 0.90 C ATOM 0 HA PRO A 9 -1.560 13.142 4.642 1.00 0.75 H new ATOM 0 HB2 PRO A 9 0.173 12.663 6.731 1.00 0.84 H new ATOM 0 HB3 PRO A 9 -1.313 13.538 7.037 1.00 0.84 H new ATOM 0 HG2 PRO A 9 -0.751 10.591 7.418 1.00 0.89 H new ATOM 0 HG3 PRO A 9 -1.479 11.715 8.548 1.00 0.89 H new ATOM 0 HD2 PRO A 9 -3.024 10.085 7.042 1.00 0.90 H new ATOM 0 HD3 PRO A 9 -3.557 11.710 7.424 1.00 0.90 H new ATOM 150 N ILE A 10 -0.761 10.689 3.536 1.00 0.58 N ATOM 151 CA ILE A 10 0.158 9.876 2.756 1.00 0.46 C ATOM 152 C ILE A 10 1.441 10.642 2.467 1.00 0.36 C ATOM 153 O ILE A 10 1.469 11.553 1.638 1.00 0.40 O ATOM 154 CB ILE A 10 -0.479 9.403 1.432 1.00 0.52 C ATOM 155 CG1 ILE A 10 -1.386 8.203 1.695 1.00 0.68 C ATOM 156 CG2 ILE A 10 0.591 9.044 0.409 1.00 0.54 C ATOM 157 CD1 ILE A 10 -2.778 8.353 1.133 1.00 0.61 C ATOM 0 H ILE A 10 -1.736 10.622 3.244 1.00 0.58 H new ATOM 0 HA ILE A 10 0.393 8.994 3.352 1.00 0.46 H new ATOM 0 HB ILE A 10 -1.074 10.219 1.023 1.00 0.52 H new ATOM 0 HG12 ILE A 10 -0.926 7.312 1.267 1.00 0.68 H new ATOM 0 HG13 ILE A 10 -1.455 8.041 2.771 1.00 0.68 H new ATOM 0 HG21 ILE A 10 0.115 8.714 -0.514 1.00 0.54 H new ATOM 0 HG22 ILE A 10 1.209 9.919 0.206 1.00 0.54 H new ATOM 0 HG23 ILE A 10 1.216 8.242 0.802 1.00 0.54 H new ATOM 0 HD11 ILE A 10 -3.361 7.460 1.361 1.00 0.61 H new ATOM 0 HD12 ILE A 10 -3.259 9.224 1.579 1.00 0.61 H new ATOM 0 HD13 ILE A 10 -2.722 8.483 0.052 1.00 0.61 H new ATOM 169 N THR A 11 2.497 10.271 3.175 1.00 0.30 N ATOM 170 CA THR A 11 3.787 10.914 3.013 1.00 0.27 C ATOM 171 C THR A 11 4.856 9.899 2.646 1.00 0.22 C ATOM 172 O THR A 11 4.669 8.690 2.811 1.00 0.24 O ATOM 173 CB THR A 11 4.215 11.655 4.294 1.00 0.33 C ATOM 174 OG1 THR A 11 3.969 10.836 5.444 1.00 0.38 O ATOM 175 CG2 THR A 11 3.472 12.976 4.432 1.00 0.39 C ATOM 0 H THR A 11 2.483 9.524 3.870 1.00 0.30 H new ATOM 0 HA THR A 11 3.681 11.639 2.206 1.00 0.27 H new ATOM 0 HB THR A 11 5.282 11.865 4.224 1.00 0.33 H new ATOM 0 HG1 THR A 11 3.005 10.793 5.615 1.00 0.38 H new ATOM 0 HG21 THR A 11 3.792 13.480 5.344 1.00 0.39 H new ATOM 0 HG22 THR A 11 3.692 13.609 3.572 1.00 0.39 H new ATOM 0 HG23 THR A 11 2.400 12.787 4.479 1.00 0.39 H new ATOM 183 N SER A 12 5.973 10.403 2.141 1.00 0.21 N ATOM 184 CA SER A 12 7.088 9.557 1.742 1.00 0.20 C ATOM 185 C SER A 12 8.102 9.441 2.873 1.00 0.25 C ATOM 186 O SER A 12 8.503 10.443 3.465 1.00 0.37 O ATOM 187 CB SER A 12 7.753 10.123 0.487 1.00 0.26 C ATOM 188 OG SER A 12 9.104 9.706 0.389 1.00 0.58 O ATOM 0 H SER A 12 6.131 11.400 1.997 1.00 0.21 H new ATOM 0 HA SER A 12 6.707 8.560 1.519 1.00 0.20 H new ATOM 0 HB2 SER A 12 7.204 9.797 -0.397 1.00 0.26 H new ATOM 0 HB3 SER A 12 7.707 11.212 0.507 1.00 0.26 H new ATOM 0 HG SER A 12 9.504 10.081 -0.423 1.00 0.58 H new ATOM 194 N GLU A 13 8.515 8.212 3.166 1.00 0.19 N ATOM 195 CA GLU A 13 9.477 7.970 4.236 1.00 0.26 C ATOM 196 C GLU A 13 10.447 6.861 3.857 1.00 0.19 C ATOM 197 O GLU A 13 10.088 5.926 3.141 1.00 0.16 O ATOM 198 CB GLU A 13 8.759 7.613 5.539 1.00 0.36 C ATOM 199 CG GLU A 13 7.847 6.404 5.423 1.00 1.32 C ATOM 200 CD GLU A 13 7.226 6.018 6.750 1.00 1.92 C ATOM 201 OE1 GLU A 13 6.281 6.709 7.186 1.00 2.36 O ATOM 202 OE2 GLU A 13 7.683 5.024 7.353 1.00 2.55 O ATOM 0 H GLU A 13 8.201 7.372 2.680 1.00 0.19 H new ATOM 0 HA GLU A 13 10.044 8.889 4.387 1.00 0.26 H new ATOM 0 HB2 GLU A 13 9.503 7.423 6.313 1.00 0.36 H new ATOM 0 HB3 GLU A 13 8.171 8.470 5.866 1.00 0.36 H new ATOM 0 HG2 GLU A 13 7.056 6.617 4.703 1.00 1.32 H new ATOM 0 HG3 GLU A 13 8.415 5.560 5.032 1.00 1.32 H new ATOM 209 N THR A 14 11.677 6.969 4.346 1.00 0.23 N ATOM 210 CA THR A 14 12.701 5.978 4.054 1.00 0.20 C ATOM 211 C THR A 14 12.434 4.680 4.807 1.00 0.21 C ATOM 212 O THR A 14 11.868 4.690 5.900 1.00 0.24 O ATOM 213 CB THR A 14 14.103 6.500 4.418 1.00 0.23 C ATOM 214 OG1 THR A 14 14.300 7.802 3.857 1.00 0.29 O ATOM 215 CG2 THR A 14 15.178 5.556 3.905 1.00 0.25 C ATOM 0 H THR A 14 11.987 7.733 4.946 1.00 0.23 H new ATOM 0 HA THR A 14 12.665 5.784 2.982 1.00 0.20 H new ATOM 0 HB THR A 14 14.177 6.557 5.504 1.00 0.23 H new ATOM 0 HG1 THR A 14 15.193 8.129 4.094 1.00 0.29 H new ATOM 0 HG21 THR A 14 16.161 5.944 4.173 1.00 0.25 H new ATOM 0 HG22 THR A 14 15.042 4.572 4.353 1.00 0.25 H new ATOM 0 HG23 THR A 14 15.103 5.475 2.821 1.00 0.25 H new ATOM 223 N CYS A 15 12.847 3.564 4.215 1.00 0.23 N ATOM 224 CA CYS A 15 12.649 2.257 4.823 1.00 0.29 C ATOM 225 C CYS A 15 13.705 1.974 5.881 1.00 0.28 C ATOM 226 O CYS A 15 14.749 2.624 5.930 1.00 0.29 O ATOM 227 CB CYS A 15 12.685 1.164 3.755 1.00 0.35 C ATOM 228 SG CYS A 15 11.370 1.304 2.503 1.00 0.81 S ATOM 0 H CYS A 15 13.322 3.541 3.313 1.00 0.23 H new ATOM 0 HA CYS A 15 11.671 2.260 5.305 1.00 0.29 H new ATOM 0 HB2 CYS A 15 13.653 1.192 3.254 1.00 0.35 H new ATOM 0 HB3 CYS A 15 12.606 0.192 4.242 1.00 0.35 H new ATOM 233 N ALA A 16 13.414 0.994 6.724 1.00 0.34 N ATOM 234 CA ALA A 16 14.323 0.591 7.788 1.00 0.36 C ATOM 235 C ALA A 16 15.534 -0.140 7.212 1.00 0.32 C ATOM 236 O ALA A 16 15.479 -0.646 6.092 1.00 0.29 O ATOM 237 CB ALA A 16 13.593 -0.298 8.785 1.00 0.39 C ATOM 0 H ALA A 16 12.547 0.458 6.691 1.00 0.34 H new ATOM 0 HA ALA A 16 14.676 1.484 8.303 1.00 0.36 H new ATOM 0 HB1 ALA A 16 14.279 -0.595 9.578 1.00 0.39 H new ATOM 0 HB2 ALA A 16 12.756 0.251 9.217 1.00 0.39 H new ATOM 0 HB3 ALA A 16 13.220 -1.187 8.275 1.00 0.39 H new ATOM 243 N PRO A 17 16.651 -0.199 7.963 1.00 0.38 N ATOM 244 CA PRO A 17 17.863 -0.884 7.506 1.00 0.40 C ATOM 245 C PRO A 17 17.596 -2.341 7.151 1.00 0.35 C ATOM 246 O PRO A 17 17.046 -3.096 7.954 1.00 0.36 O ATOM 247 CB PRO A 17 18.810 -0.790 8.706 1.00 0.50 C ATOM 248 CG PRO A 17 18.317 0.378 9.490 1.00 0.61 C ATOM 249 CD PRO A 17 16.826 0.399 9.300 1.00 0.47 C ATOM 0 HA PRO A 17 18.267 -0.434 6.599 1.00 0.40 H new ATOM 0 HB2 PRO A 17 18.787 -1.703 9.300 1.00 0.50 H new ATOM 0 HB3 PRO A 17 19.842 -0.644 8.385 1.00 0.50 H new ATOM 0 HG2 PRO A 17 18.575 0.278 10.544 1.00 0.61 H new ATOM 0 HG3 PRO A 17 18.769 1.305 9.137 1.00 0.61 H new ATOM 0 HD2 PRO A 17 16.313 -0.178 10.070 1.00 0.47 H new ATOM 0 HD3 PRO A 17 16.428 1.413 9.343 1.00 0.47 H new ATOM 257 N GLY A 18 17.987 -2.730 5.943 1.00 0.36 N ATOM 258 CA GLY A 18 17.779 -4.095 5.499 1.00 0.35 C ATOM 259 C GLY A 18 16.725 -4.197 4.413 1.00 0.32 C ATOM 260 O GLY A 18 16.737 -5.136 3.616 1.00 0.34 O ATOM 0 H GLY A 18 18.445 -2.124 5.263 1.00 0.36 H new ATOM 0 HA2 GLY A 18 18.720 -4.500 5.127 1.00 0.35 H new ATOM 0 HA3 GLY A 18 17.481 -4.709 6.349 1.00 0.35 H new ATOM 264 N GLN A 19 15.811 -3.231 4.380 1.00 0.28 N ATOM 265 CA GLN A 19 14.747 -3.220 3.379 1.00 0.26 C ATOM 266 C GLN A 19 15.115 -2.296 2.222 1.00 0.20 C ATOM 267 O GLN A 19 15.831 -1.312 2.408 1.00 0.41 O ATOM 268 CB GLN A 19 13.421 -2.773 4.002 1.00 0.40 C ATOM 269 CG GLN A 19 13.361 -2.939 5.511 1.00 0.48 C ATOM 270 CD GLN A 19 12.057 -2.434 6.090 1.00 0.59 C ATOM 271 OE1 GLN A 19 11.937 -1.271 6.470 1.00 1.44 O ATOM 272 NE2 GLN A 19 11.069 -3.309 6.149 1.00 0.53 N ATOM 0 H GLN A 19 15.785 -2.448 5.033 1.00 0.28 H new ATOM 0 HA GLN A 19 14.629 -4.235 2.999 1.00 0.26 H new ATOM 0 HB2 GLN A 19 13.250 -1.725 3.755 1.00 0.40 H new ATOM 0 HB3 GLN A 19 12.609 -3.343 3.551 1.00 0.40 H new ATOM 0 HG2 GLN A 19 13.486 -3.992 5.764 1.00 0.48 H new ATOM 0 HG3 GLN A 19 14.192 -2.401 5.967 1.00 0.48 H new ATOM 0 HE21 GLN A 19 11.214 -4.264 5.822 1.00 0.53 H new ATOM 0 HE22 GLN A 19 10.162 -3.029 6.521 1.00 0.53 H new ATOM 281 N ASN A 20 14.624 -2.615 1.027 1.00 0.19 N ATOM 282 CA ASN A 20 14.915 -1.810 -0.152 1.00 0.21 C ATOM 283 C ASN A 20 13.746 -1.800 -1.135 1.00 0.17 C ATOM 284 O ASN A 20 13.893 -1.354 -2.274 1.00 0.21 O ATOM 285 CB ASN A 20 16.170 -2.338 -0.845 1.00 0.36 C ATOM 286 CG ASN A 20 17.427 -2.086 -0.036 1.00 1.26 C ATOM 287 OD1 ASN A 20 18.078 -1.052 -0.183 1.00 2.05 O ATOM 288 ND2 ASN A 20 17.776 -3.035 0.827 1.00 2.02 N ATOM 0 H ASN A 20 14.025 -3.422 0.852 1.00 0.19 H new ATOM 0 HA ASN A 20 15.080 -0.785 0.179 1.00 0.21 H new ATOM 0 HB2 ASN A 20 16.062 -3.409 -1.019 1.00 0.36 H new ATOM 0 HB3 ASN A 20 16.269 -1.864 -1.822 1.00 0.36 H new ATOM 0 HD21 ASN A 20 18.613 -2.921 1.399 1.00 2.02 H new ATOM 0 HD22 ASN A 20 17.207 -3.877 0.917 1.00 2.02 H new ATOM 295 N LEU A 21 12.589 -2.292 -0.700 1.00 0.18 N ATOM 296 CA LEU A 21 11.412 -2.326 -1.555 1.00 0.18 C ATOM 297 C LEU A 21 10.169 -1.861 -0.807 1.00 0.21 C ATOM 298 O LEU A 21 10.144 -1.818 0.421 1.00 0.39 O ATOM 299 CB LEU A 21 11.191 -3.740 -2.093 1.00 0.21 C ATOM 300 CG LEU A 21 10.202 -3.830 -3.248 1.00 0.70 C ATOM 301 CD1 LEU A 21 10.778 -3.166 -4.480 1.00 1.20 C ATOM 302 CD2 LEU A 21 9.846 -5.275 -3.541 1.00 1.31 C ATOM 0 H LEU A 21 12.444 -2.671 0.236 1.00 0.18 H new ATOM 0 HA LEU A 21 11.586 -1.643 -2.387 1.00 0.18 H new ATOM 0 HB2 LEU A 21 12.149 -4.145 -2.420 1.00 0.21 H new ATOM 0 HB3 LEU A 21 10.838 -4.374 -1.279 1.00 0.21 H new ATOM 0 HG LEU A 21 9.289 -3.308 -2.962 1.00 0.70 H new ATOM 0 HD11 LEU A 21 10.063 -3.236 -5.299 1.00 1.20 H new ATOM 0 HD12 LEU A 21 10.983 -2.117 -4.266 1.00 1.20 H new ATOM 0 HD13 LEU A 21 11.704 -3.666 -4.763 1.00 1.20 H new ATOM 0 HD21 LEU A 21 9.139 -5.315 -4.369 1.00 1.31 H new ATOM 0 HD22 LEU A 21 10.748 -5.825 -3.808 1.00 1.31 H new ATOM 0 HD23 LEU A 21 9.395 -5.725 -2.657 1.00 1.31 H new ATOM 314 N CYS A 22 9.146 -1.495 -1.568 1.00 0.20 N ATOM 315 CA CYS A 22 7.879 -1.046 -1.004 1.00 0.21 C ATOM 316 C CYS A 22 6.755 -1.943 -1.510 1.00 0.20 C ATOM 317 O CYS A 22 6.891 -2.580 -2.555 1.00 0.31 O ATOM 318 CB CYS A 22 7.596 0.409 -1.392 1.00 0.24 C ATOM 319 SG CYS A 22 9.032 1.521 -1.242 1.00 0.35 S ATOM 0 H CYS A 22 9.170 -1.501 -2.588 1.00 0.20 H new ATOM 0 HA CYS A 22 7.938 -1.105 0.083 1.00 0.21 H new ATOM 0 HB2 CYS A 22 7.238 0.435 -2.421 1.00 0.24 H new ATOM 0 HB3 CYS A 22 6.790 0.789 -0.764 1.00 0.24 H new ATOM 324 N TYR A 23 5.648 -2.001 -0.778 1.00 0.21 N ATOM 325 CA TYR A 23 4.529 -2.833 -1.191 1.00 0.20 C ATOM 326 C TYR A 23 3.205 -2.106 -1.029 1.00 0.19 C ATOM 327 O TYR A 23 3.035 -1.271 -0.135 1.00 0.20 O ATOM 328 CB TYR A 23 4.501 -4.157 -0.415 1.00 0.22 C ATOM 329 CG TYR A 23 4.139 -4.023 1.046 1.00 0.21 C ATOM 330 CD1 TYR A 23 2.813 -3.930 1.443 1.00 0.22 C ATOM 331 CD2 TYR A 23 5.125 -3.977 2.027 1.00 0.22 C ATOM 332 CE1 TYR A 23 2.478 -3.796 2.775 1.00 0.23 C ATOM 333 CE2 TYR A 23 4.800 -3.845 3.357 1.00 0.23 C ATOM 334 CZ TYR A 23 3.474 -3.798 3.734 1.00 0.23 C ATOM 335 OH TYR A 23 3.143 -3.621 5.059 1.00 0.25 O ATOM 0 H TYR A 23 5.504 -1.489 0.092 1.00 0.21 H new ATOM 0 HA TYR A 23 4.671 -3.055 -2.249 1.00 0.20 H new ATOM 0 HB2 TYR A 23 3.787 -4.828 -0.893 1.00 0.22 H new ATOM 0 HB3 TYR A 23 5.481 -4.628 -0.491 1.00 0.22 H new ATOM 0 HD1 TYR A 23 2.031 -3.963 0.699 1.00 0.22 H new ATOM 0 HD2 TYR A 23 6.164 -4.046 1.739 1.00 0.22 H new ATOM 0 HE1 TYR A 23 1.444 -3.690 3.067 1.00 0.23 H new ATOM 0 HE2 TYR A 23 5.579 -3.779 4.102 1.00 0.23 H new ATOM 0 HH TYR A 23 3.956 -3.649 5.606 1.00 0.25 H new ATOM 345 N THR A 24 2.281 -2.439 -1.913 1.00 0.18 N ATOM 346 CA THR A 24 0.946 -1.859 -1.913 1.00 0.18 C ATOM 347 C THR A 24 -0.096 -2.965 -1.802 1.00 0.16 C ATOM 348 O THR A 24 -0.337 -3.695 -2.757 1.00 0.18 O ATOM 349 CB THR A 24 0.699 -1.038 -3.195 1.00 0.22 C ATOM 350 OG1 THR A 24 1.561 0.106 -3.218 1.00 0.26 O ATOM 351 CG2 THR A 24 -0.751 -0.584 -3.297 1.00 0.25 C ATOM 0 H THR A 24 2.434 -3.122 -2.655 1.00 0.18 H new ATOM 0 HA THR A 24 0.863 -1.190 -1.056 1.00 0.18 H new ATOM 0 HB THR A 24 0.916 -1.681 -4.048 1.00 0.22 H new ATOM 0 HG1 THR A 24 2.489 -0.181 -3.089 1.00 0.26 H new ATOM 0 HG21 THR A 24 -0.888 -0.008 -4.212 1.00 0.25 H new ATOM 0 HG22 THR A 24 -1.405 -1.456 -3.315 1.00 0.25 H new ATOM 0 HG23 THR A 24 -0.999 0.038 -2.437 1.00 0.25 H new ATOM 359 N LYS A 25 -0.717 -3.074 -0.635 1.00 0.16 N ATOM 360 CA LYS A 25 -1.711 -4.114 -0.389 1.00 0.17 C ATOM 361 C LYS A 25 -3.120 -3.602 -0.643 1.00 0.16 C ATOM 362 O LYS A 25 -3.613 -2.753 0.090 1.00 0.19 O ATOM 363 CB LYS A 25 -1.607 -4.588 1.064 1.00 0.23 C ATOM 364 CG LYS A 25 -1.825 -6.079 1.253 1.00 0.35 C ATOM 365 CD LYS A 25 -0.651 -6.869 0.708 1.00 0.60 C ATOM 366 CE LYS A 25 -0.319 -8.071 1.575 1.00 0.69 C ATOM 367 NZ LYS A 25 0.906 -8.768 1.094 1.00 0.75 N ATOM 0 H LYS A 25 -0.551 -2.455 0.158 1.00 0.16 H new ATOM 0 HA LYS A 25 -1.513 -4.939 -1.073 1.00 0.17 H new ATOM 0 HB2 LYS A 25 -0.622 -4.325 1.450 1.00 0.23 H new ATOM 0 HB3 LYS A 25 -2.339 -4.047 1.664 1.00 0.23 H new ATOM 0 HG2 LYS A 25 -1.958 -6.300 2.312 1.00 0.35 H new ATOM 0 HG3 LYS A 25 -2.741 -6.384 0.747 1.00 0.35 H new ATOM 0 HD2 LYS A 25 -0.879 -7.204 -0.304 1.00 0.60 H new ATOM 0 HD3 LYS A 25 0.222 -6.220 0.640 1.00 0.60 H new ATOM 0 HE2 LYS A 25 -0.174 -7.749 2.606 1.00 0.69 H new ATOM 0 HE3 LYS A 25 -1.159 -8.766 1.573 1.00 0.69 H new ATOM 0 HZ1 LYS A 25 0.872 -9.767 1.381 1.00 0.75 H new ATOM 0 HZ2 LYS A 25 0.956 -8.707 0.057 1.00 0.75 H new ATOM 0 HZ3 LYS A 25 1.747 -8.317 1.508 1.00 0.75 H new ATOM 381 N THR A 26 -3.773 -4.128 -1.671 1.00 0.18 N ATOM 382 CA THR A 26 -5.136 -3.718 -1.985 1.00 0.21 C ATOM 383 C THR A 26 -6.120 -4.811 -1.593 1.00 0.24 C ATOM 384 O THR A 26 -5.987 -5.957 -2.020 1.00 0.28 O ATOM 385 CB THR A 26 -5.310 -3.387 -3.478 1.00 0.26 C ATOM 386 OG1 THR A 26 -5.272 -4.588 -4.253 1.00 0.35 O ATOM 387 CG2 THR A 26 -4.222 -2.436 -3.954 1.00 0.31 C ATOM 0 H THR A 26 -3.385 -4.834 -2.297 1.00 0.18 H new ATOM 0 HA THR A 26 -5.339 -2.813 -1.412 1.00 0.21 H new ATOM 0 HB THR A 26 -6.277 -2.901 -3.608 1.00 0.26 H new ATOM 0 HG1 THR A 26 -5.504 -5.352 -3.684 1.00 0.35 H new ATOM 0 HG21 THR A 26 -4.367 -2.218 -5.012 1.00 0.31 H new ATOM 0 HG22 THR A 26 -4.273 -1.510 -3.382 1.00 0.31 H new ATOM 0 HG23 THR A 26 -3.246 -2.899 -3.810 1.00 0.31 H new ATOM 395 N TRP A 27 -7.106 -4.454 -0.780 1.00 0.25 N ATOM 396 CA TRP A 27 -8.096 -5.423 -0.321 1.00 0.31 C ATOM 397 C TRP A 27 -9.400 -4.739 0.102 1.00 0.37 C ATOM 398 O TRP A 27 -9.460 -3.518 0.311 1.00 0.38 O ATOM 399 CB TRP A 27 -7.521 -6.244 0.847 1.00 0.32 C ATOM 400 CG TRP A 27 -6.815 -5.391 1.852 1.00 0.30 C ATOM 401 CD1 TRP A 27 -7.070 -4.087 2.093 1.00 0.31 C ATOM 402 CD2 TRP A 27 -5.752 -5.757 2.745 1.00 0.32 C ATOM 403 NE1 TRP A 27 -6.237 -3.600 3.055 1.00 0.32 N ATOM 404 CE2 TRP A 27 -5.422 -4.602 3.481 1.00 0.32 C ATOM 405 CE3 TRP A 27 -5.046 -6.932 2.999 1.00 0.35 C ATOM 406 CZ2 TRP A 27 -4.426 -4.585 4.446 1.00 0.36 C ATOM 407 CZ3 TRP A 27 -4.054 -6.910 3.963 1.00 0.39 C ATOM 408 CH2 TRP A 27 -3.754 -5.746 4.674 1.00 0.39 C ATOM 0 H TRP A 27 -7.242 -3.507 -0.426 1.00 0.25 H new ATOM 0 HA TRP A 27 -8.328 -6.089 -1.152 1.00 0.31 H new ATOM 0 HB2 TRP A 27 -8.329 -6.786 1.338 1.00 0.32 H new ATOM 0 HB3 TRP A 27 -6.828 -6.989 0.457 1.00 0.32 H new ATOM 0 HD1 TRP A 27 -7.831 -3.508 1.591 1.00 0.31 H new ATOM 0 HE1 TRP A 27 -6.226 -2.640 3.400 1.00 0.32 H new ATOM 0 HE3 TRP A 27 -5.268 -7.839 2.456 1.00 0.35 H new ATOM 0 HZ2 TRP A 27 -4.193 -3.685 4.995 1.00 0.36 H new ATOM 0 HZ3 TRP A 27 -3.499 -7.813 4.170 1.00 0.39 H new ATOM 0 HH2 TRP A 27 -2.973 -5.768 5.420 1.00 0.39 H new ATOM 419 N CYS A 28 -10.436 -5.552 0.231 1.00 0.45 N ATOM 420 CA CYS A 28 -11.763 -5.083 0.615 1.00 0.54 C ATOM 421 C CYS A 28 -12.621 -6.255 1.090 1.00 0.62 C ATOM 422 O CYS A 28 -12.932 -7.156 0.308 1.00 0.64 O ATOM 423 CB CYS A 28 -12.433 -4.402 -0.580 1.00 0.59 C ATOM 424 SG CYS A 28 -13.265 -2.830 -0.183 1.00 1.31 S ATOM 0 H CYS A 28 -10.383 -6.558 0.073 1.00 0.45 H new ATOM 0 HA CYS A 28 -11.663 -4.367 1.431 1.00 0.54 H new ATOM 0 HB2 CYS A 28 -11.680 -4.217 -1.346 1.00 0.59 H new ATOM 0 HB3 CYS A 28 -13.164 -5.087 -1.010 1.00 0.59 H new ATOM 0 HG CYS A 28 -14.085 -2.519 -1.142 1.00 1.31 H new ATOM 534 N LYS A 37 -12.818 0.865 1.008 1.00 0.68 N ATOM 535 CA LYS A 37 -11.664 0.135 0.517 1.00 0.57 C ATOM 536 C LYS A 37 -10.425 0.488 1.329 1.00 0.52 C ATOM 537 O LYS A 37 -10.129 1.663 1.547 1.00 0.60 O ATOM 538 CB LYS A 37 -11.431 0.455 -0.960 1.00 0.62 C ATOM 539 CG LYS A 37 -12.664 0.258 -1.828 1.00 0.84 C ATOM 540 CD LYS A 37 -12.363 0.526 -3.295 1.00 1.27 C ATOM 541 CE LYS A 37 -11.468 -0.550 -3.888 1.00 1.92 C ATOM 542 NZ LYS A 37 -12.118 -1.889 -3.859 1.00 2.59 N ATOM 0 HA LYS A 37 -11.857 -0.932 0.624 1.00 0.57 H new ATOM 0 HB2 LYS A 37 -11.095 1.488 -1.051 1.00 0.62 H new ATOM 0 HB3 LYS A 37 -10.627 -0.177 -1.337 1.00 0.62 H new ATOM 0 HG2 LYS A 37 -13.033 -0.761 -1.712 1.00 0.84 H new ATOM 0 HG3 LYS A 37 -13.458 0.925 -1.491 1.00 0.84 H new ATOM 0 HD2 LYS A 37 -13.296 0.573 -3.856 1.00 1.27 H new ATOM 0 HD3 LYS A 37 -11.880 1.498 -3.396 1.00 1.27 H new ATOM 0 HE2 LYS A 37 -11.219 -0.289 -4.917 1.00 1.92 H new ATOM 0 HE3 LYS A 37 -10.531 -0.589 -3.333 1.00 1.92 H new ATOM 0 HZ1 LYS A 37 -11.645 -2.519 -4.537 1.00 2.59 H new ATOM 0 HZ2 LYS A 37 -12.043 -2.291 -2.903 1.00 2.59 H new ATOM 0 HZ3 LYS A 37 -13.121 -1.794 -4.117 1.00 2.59 H new ATOM 556 N VAL A 38 -9.703 -0.533 1.773 1.00 0.44 N ATOM 557 CA VAL A 38 -8.501 -0.325 2.567 1.00 0.42 C ATOM 558 C VAL A 38 -7.268 -0.788 1.796 1.00 0.33 C ATOM 559 O VAL A 38 -7.368 -1.622 0.896 1.00 0.29 O ATOM 560 CB VAL A 38 -8.623 -1.047 3.925 1.00 0.50 C ATOM 561 CG1 VAL A 38 -9.182 -2.424 3.709 1.00 1.00 C ATOM 562 CG2 VAL A 38 -7.299 -1.108 4.689 1.00 1.21 C ATOM 0 H VAL A 38 -9.929 -1.512 1.597 1.00 0.44 H new ATOM 0 HA VAL A 38 -8.388 0.741 2.766 1.00 0.42 H new ATOM 0 HB VAL A 38 -9.303 -0.466 4.548 1.00 0.50 H new ATOM 0 HG11 VAL A 38 -9.269 -2.936 4.667 1.00 1.00 H new ATOM 0 HG12 VAL A 38 -10.166 -2.349 3.247 1.00 1.00 H new ATOM 0 HG13 VAL A 38 -8.517 -2.988 3.055 1.00 1.00 H new ATOM 0 HG21 VAL A 38 -7.449 -1.627 5.636 1.00 1.21 H new ATOM 0 HG22 VAL A 38 -6.560 -1.644 4.094 1.00 1.21 H new ATOM 0 HG23 VAL A 38 -6.944 -0.096 4.883 1.00 1.21 H new ATOM 572 N ILE A 39 -6.116 -0.213 2.123 1.00 0.33 N ATOM 573 CA ILE A 39 -4.868 -0.564 1.459 1.00 0.28 C ATOM 574 C ILE A 39 -3.682 -0.418 2.417 1.00 0.33 C ATOM 575 O ILE A 39 -3.544 0.601 3.091 1.00 0.55 O ATOM 576 CB ILE A 39 -4.649 0.304 0.198 1.00 0.32 C ATOM 577 CG1 ILE A 39 -5.623 -0.114 -0.906 1.00 0.31 C ATOM 578 CG2 ILE A 39 -3.213 0.203 -0.293 1.00 0.36 C ATOM 579 CD1 ILE A 39 -5.609 0.797 -2.114 1.00 0.40 C ATOM 0 H ILE A 39 -6.022 0.500 2.846 1.00 0.33 H new ATOM 0 HA ILE A 39 -4.937 -1.607 1.150 1.00 0.28 H new ATOM 0 HB ILE A 39 -4.841 1.344 0.462 1.00 0.32 H new ATOM 0 HG12 ILE A 39 -5.382 -1.128 -1.225 1.00 0.31 H new ATOM 0 HG13 ILE A 39 -6.632 -0.141 -0.495 1.00 0.31 H new ATOM 0 HG21 ILE A 39 -3.087 0.823 -1.181 1.00 0.36 H new ATOM 0 HG22 ILE A 39 -2.536 0.547 0.489 1.00 0.36 H new ATOM 0 HG23 ILE A 39 -2.985 -0.834 -0.540 1.00 0.36 H new ATOM 0 HD11 ILE A 39 -6.325 0.435 -2.851 1.00 0.40 H new ATOM 0 HD12 ILE A 39 -5.881 1.808 -1.810 1.00 0.40 H new ATOM 0 HD13 ILE A 39 -4.611 0.806 -2.552 1.00 0.40 H new ATOM 591 N GLU A 40 -2.831 -1.445 2.470 1.00 0.22 N ATOM 592 CA GLU A 40 -1.667 -1.434 3.359 1.00 0.24 C ATOM 593 C GLU A 40 -0.365 -1.194 2.599 1.00 0.26 C ATOM 594 O GLU A 40 0.057 -2.021 1.795 1.00 0.54 O ATOM 595 CB GLU A 40 -1.572 -2.759 4.124 1.00 0.28 C ATOM 596 CG GLU A 40 -0.437 -2.798 5.135 1.00 0.62 C ATOM 597 CD GLU A 40 -0.557 -1.713 6.187 1.00 1.31 C ATOM 598 OE1 GLU A 40 -1.336 -1.900 7.145 1.00 1.43 O ATOM 599 OE2 GLU A 40 0.129 -0.677 6.054 1.00 2.21 O ATOM 0 H GLU A 40 -2.925 -2.292 1.910 1.00 0.22 H new ATOM 0 HA GLU A 40 -1.806 -0.609 4.058 1.00 0.24 H new ATOM 0 HB2 GLU A 40 -2.514 -2.939 4.641 1.00 0.28 H new ATOM 0 HB3 GLU A 40 -1.440 -3.572 3.410 1.00 0.28 H new ATOM 0 HG2 GLU A 40 -0.423 -3.772 5.623 1.00 0.62 H new ATOM 0 HG3 GLU A 40 0.514 -2.690 4.613 1.00 0.62 H new ATOM 606 N LEU A 41 0.277 -0.067 2.881 1.00 0.19 N ATOM 607 CA LEU A 41 1.540 0.281 2.241 1.00 0.22 C ATOM 608 C LEU A 41 2.680 0.153 3.239 1.00 0.21 C ATOM 609 O LEU A 41 2.475 0.290 4.446 1.00 0.29 O ATOM 610 CB LEU A 41 1.502 1.711 1.689 1.00 0.34 C ATOM 611 CG LEU A 41 0.254 2.072 0.882 1.00 0.36 C ATOM 612 CD1 LEU A 41 0.414 3.437 0.227 1.00 1.06 C ATOM 613 CD2 LEU A 41 -0.031 1.014 -0.170 1.00 1.30 C ATOM 0 H LEU A 41 -0.058 0.625 3.552 1.00 0.19 H new ATOM 0 HA LEU A 41 1.699 -0.407 1.411 1.00 0.22 H new ATOM 0 HB2 LEU A 41 1.587 2.407 2.524 1.00 0.34 H new ATOM 0 HB3 LEU A 41 2.378 1.862 1.058 1.00 0.34 H new ATOM 0 HG LEU A 41 -0.592 2.113 1.568 1.00 0.36 H new ATOM 0 HD11 LEU A 41 -0.485 3.675 -0.342 1.00 1.06 H new ATOM 0 HD12 LEU A 41 0.567 4.194 0.996 1.00 1.06 H new ATOM 0 HD13 LEU A 41 1.274 3.421 -0.443 1.00 1.06 H new ATOM 0 HD21 LEU A 41 -0.923 1.291 -0.732 1.00 1.30 H new ATOM 0 HD22 LEU A 41 0.818 0.939 -0.850 1.00 1.30 H new ATOM 0 HD23 LEU A 41 -0.193 0.052 0.316 1.00 1.30 H new ATOM 625 N GLY A 42 3.879 -0.110 2.739 1.00 0.21 N ATOM 626 CA GLY A 42 5.019 -0.247 3.627 1.00 0.22 C ATOM 627 C GLY A 42 6.297 -0.624 2.910 1.00 0.20 C ATOM 628 O GLY A 42 6.417 -0.446 1.698 1.00 0.24 O ATOM 0 H GLY A 42 4.083 -0.230 1.747 1.00 0.21 H new ATOM 0 HA2 GLY A 42 5.172 0.693 4.157 1.00 0.22 H new ATOM 0 HA3 GLY A 42 4.796 -1.004 4.379 1.00 0.22 H new ATOM 632 N CYS A 43 7.255 -1.148 3.670 1.00 0.21 N ATOM 633 CA CYS A 43 8.539 -1.553 3.121 1.00 0.21 C ATOM 634 C CYS A 43 8.737 -3.059 3.252 1.00 0.17 C ATOM 635 O CYS A 43 8.032 -3.725 4.012 1.00 0.22 O ATOM 636 CB CYS A 43 9.664 -0.816 3.841 1.00 0.26 C ATOM 637 SG CYS A 43 9.669 0.985 3.562 1.00 1.25 S ATOM 0 H CYS A 43 7.162 -1.301 4.674 1.00 0.21 H new ATOM 0 HA CYS A 43 8.557 -1.297 2.062 1.00 0.21 H new ATOM 0 HB2 CYS A 43 9.583 -1.007 4.911 1.00 0.26 H new ATOM 0 HB3 CYS A 43 10.620 -1.226 3.515 1.00 0.26 H new ATOM 642 N ALA A 44 9.705 -3.585 2.509 1.00 0.19 N ATOM 643 CA ALA A 44 10.003 -5.010 2.526 1.00 0.19 C ATOM 644 C ALA A 44 11.256 -5.312 1.717 1.00 0.18 C ATOM 645 O ALA A 44 11.527 -4.661 0.709 1.00 0.20 O ATOM 646 CB ALA A 44 8.817 -5.803 1.997 1.00 0.23 C ATOM 0 H ALA A 44 10.299 -3.040 1.884 1.00 0.19 H new ATOM 0 HA ALA A 44 10.189 -5.310 3.557 1.00 0.19 H new ATOM 0 HB1 ALA A 44 9.053 -6.867 2.015 1.00 0.23 H new ATOM 0 HB2 ALA A 44 7.945 -5.614 2.623 1.00 0.23 H new ATOM 0 HB3 ALA A 44 8.602 -5.497 0.973 1.00 0.23 H new ATOM 652 N ALA A 45 12.024 -6.293 2.172 1.00 0.19 N ATOM 653 CA ALA A 45 13.248 -6.681 1.485 1.00 0.21 C ATOM 654 C ALA A 45 12.942 -7.172 0.077 1.00 0.20 C ATOM 655 O ALA A 45 13.777 -7.072 -0.821 1.00 0.22 O ATOM 656 CB ALA A 45 13.976 -7.758 2.274 1.00 0.24 C ATOM 0 H ALA A 45 11.821 -6.834 3.013 1.00 0.19 H new ATOM 0 HA ALA A 45 13.893 -5.805 1.410 1.00 0.21 H new ATOM 0 HB1 ALA A 45 14.889 -8.039 1.749 1.00 0.24 H new ATOM 0 HB2 ALA A 45 14.229 -7.376 3.263 1.00 0.24 H new ATOM 0 HB3 ALA A 45 13.333 -8.632 2.376 1.00 0.24 H new ATOM 662 N THR A 46 11.731 -7.691 -0.106 1.00 0.19 N ATOM 663 CA THR A 46 11.303 -8.207 -1.399 1.00 0.21 C ATOM 664 C THR A 46 9.783 -8.193 -1.524 1.00 0.20 C ATOM 665 O THR A 46 9.070 -8.230 -0.522 1.00 0.22 O ATOM 666 CB THR A 46 11.798 -9.649 -1.620 1.00 0.24 C ATOM 667 OG1 THR A 46 11.701 -10.393 -0.400 1.00 0.25 O ATOM 668 CG2 THR A 46 13.234 -9.669 -2.122 1.00 0.31 C ATOM 0 H THR A 46 11.028 -7.765 0.629 1.00 0.19 H new ATOM 0 HA THR A 46 11.738 -7.553 -2.155 1.00 0.21 H new ATOM 0 HB THR A 46 11.165 -10.109 -2.379 1.00 0.24 H new ATOM 0 HG1 THR A 46 12.016 -11.309 -0.549 1.00 0.25 H new ATOM 0 HG21 THR A 46 13.554 -10.701 -2.268 1.00 0.31 H new ATOM 0 HG22 THR A 46 13.296 -9.132 -3.069 1.00 0.31 H new ATOM 0 HG23 THR A 46 13.882 -9.188 -1.389 1.00 0.31 H new ATOM 676 N CYS A 47 9.300 -8.131 -2.762 1.00 0.21 N ATOM 677 CA CYS A 47 7.866 -8.125 -3.037 1.00 0.24 C ATOM 678 C CYS A 47 7.149 -9.212 -2.230 1.00 0.25 C ATOM 679 O CYS A 47 7.342 -10.402 -2.480 1.00 0.32 O ATOM 680 CB CYS A 47 7.621 -8.341 -4.530 1.00 0.29 C ATOM 681 SG CYS A 47 5.866 -8.289 -5.011 1.00 0.32 S ATOM 0 H CYS A 47 9.885 -8.084 -3.596 1.00 0.21 H new ATOM 0 HA CYS A 47 7.465 -7.156 -2.740 1.00 0.24 H new ATOM 0 HB2 CYS A 47 8.163 -7.579 -5.090 1.00 0.29 H new ATOM 0 HB3 CYS A 47 8.038 -9.306 -4.820 1.00 0.29 H new ATOM 686 N PRO A 48 6.310 -8.820 -1.251 1.00 0.27 N ATOM 687 CA PRO A 48 5.572 -9.771 -0.410 1.00 0.33 C ATOM 688 C PRO A 48 4.481 -10.507 -1.180 1.00 0.36 C ATOM 689 O PRO A 48 4.103 -10.106 -2.280 1.00 0.36 O ATOM 690 CB PRO A 48 4.955 -8.881 0.669 1.00 0.38 C ATOM 691 CG PRO A 48 4.794 -7.569 -0.001 1.00 0.49 C ATOM 692 CD PRO A 48 6.000 -7.423 -0.883 1.00 0.35 C ATOM 0 HA PRO A 48 6.220 -10.556 -0.019 1.00 0.33 H new ATOM 0 HB2 PRO A 48 3.998 -9.274 1.013 1.00 0.38 H new ATOM 0 HB3 PRO A 48 5.601 -8.807 1.543 1.00 0.38 H new ATOM 0 HG2 PRO A 48 3.874 -7.536 -0.584 1.00 0.49 H new ATOM 0 HG3 PRO A 48 4.739 -6.760 0.727 1.00 0.49 H new ATOM 0 HD2 PRO A 48 5.788 -6.812 -1.760 1.00 0.35 H new ATOM 0 HD3 PRO A 48 6.830 -6.950 -0.358 1.00 0.35 H new ATOM 700 N THR A 49 3.982 -11.584 -0.587 1.00 0.42 N ATOM 701 CA THR A 49 2.937 -12.390 -1.208 1.00 0.49 C ATOM 702 C THR A 49 1.563 -12.045 -0.656 1.00 0.50 C ATOM 703 O THR A 49 1.437 -11.422 0.397 1.00 0.54 O ATOM 704 CB THR A 49 3.191 -13.894 -1.006 1.00 0.63 C ATOM 705 OG1 THR A 49 3.586 -14.151 0.346 1.00 0.69 O ATOM 706 CG2 THR A 49 4.266 -14.390 -1.960 1.00 0.68 C ATOM 0 H THR A 49 4.285 -11.921 0.327 1.00 0.42 H new ATOM 0 HA THR A 49 2.963 -12.161 -2.273 1.00 0.49 H new ATOM 0 HB THR A 49 2.265 -14.428 -1.216 1.00 0.63 H new ATOM 0 HG1 THR A 49 3.743 -15.111 0.464 1.00 0.69 H new ATOM 0 HG21 THR A 49 4.430 -15.456 -1.801 1.00 0.68 H new ATOM 0 HG22 THR A 49 3.946 -14.222 -2.988 1.00 0.68 H new ATOM 0 HG23 THR A 49 5.194 -13.848 -1.776 1.00 0.68 H new ATOM 714 N VAL A 50 0.536 -12.461 -1.385 1.00 0.54 N ATOM 715 CA VAL A 50 -0.845 -12.204 -0.990 1.00 0.58 C ATOM 716 C VAL A 50 -1.697 -13.471 -1.093 1.00 0.75 C ATOM 717 O VAL A 50 -1.199 -14.527 -1.485 1.00 0.84 O ATOM 718 CB VAL A 50 -1.468 -11.096 -1.855 1.00 0.50 C ATOM 719 CG1 VAL A 50 -0.900 -9.733 -1.493 1.00 0.42 C ATOM 720 CG2 VAL A 50 -1.259 -11.390 -3.334 1.00 0.57 C ATOM 0 H VAL A 50 0.633 -12.980 -2.257 1.00 0.54 H new ATOM 0 HA VAL A 50 -0.827 -11.877 0.050 1.00 0.58 H new ATOM 0 HB VAL A 50 -2.539 -11.076 -1.655 1.00 0.50 H new ATOM 0 HG11 VAL A 50 -1.359 -8.969 -2.121 1.00 0.42 H new ATOM 0 HG12 VAL A 50 -1.112 -9.517 -0.446 1.00 0.42 H new ATOM 0 HG13 VAL A 50 0.178 -9.734 -1.653 1.00 0.42 H new ATOM 0 HG21 VAL A 50 -1.707 -10.595 -3.930 1.00 0.57 H new ATOM 0 HG22 VAL A 50 -0.191 -11.445 -3.547 1.00 0.57 H new ATOM 0 HG23 VAL A 50 -1.729 -12.341 -3.586 1.00 0.57 H new ATOM 730 N GLU A 51 -2.982 -13.365 -0.742 1.00 0.81 N ATOM 731 CA GLU A 51 -3.884 -14.517 -0.793 1.00 0.98 C ATOM 732 C GLU A 51 -4.843 -14.449 -1.994 1.00 0.93 C ATOM 733 O GLU A 51 -4.406 -14.236 -3.126 1.00 0.92 O ATOM 734 CB GLU A 51 -4.652 -14.651 0.530 1.00 1.09 C ATOM 735 CG GLU A 51 -5.274 -13.357 1.029 1.00 0.99 C ATOM 736 CD GLU A 51 -5.650 -13.423 2.497 1.00 1.22 C ATOM 737 OE1 GLU A 51 -6.397 -14.348 2.877 1.00 1.39 O ATOM 738 OE2 GLU A 51 -5.192 -12.552 3.266 1.00 1.31 O ATOM 0 H GLU A 51 -3.418 -12.500 -0.422 1.00 0.81 H new ATOM 0 HA GLU A 51 -3.275 -15.410 -0.932 1.00 0.98 H new ATOM 0 HB2 GLU A 51 -5.440 -15.394 0.405 1.00 1.09 H new ATOM 0 HB3 GLU A 51 -3.973 -15.031 1.293 1.00 1.09 H new ATOM 0 HG2 GLU A 51 -4.573 -12.537 0.873 1.00 0.99 H new ATOM 0 HG3 GLU A 51 -6.163 -13.133 0.439 1.00 0.99 H new ATOM 745 N SER A 52 -6.143 -14.656 -1.756 1.00 0.98 N ATOM 746 CA SER A 52 -7.135 -14.642 -2.833 1.00 0.97 C ATOM 747 C SER A 52 -7.820 -13.280 -3.049 1.00 0.78 C ATOM 748 O SER A 52 -7.598 -12.616 -4.062 1.00 0.75 O ATOM 749 CB SER A 52 -8.201 -15.706 -2.565 1.00 1.11 C ATOM 750 OG SER A 52 -9.187 -15.711 -3.583 1.00 1.15 O ATOM 0 H SER A 52 -6.530 -14.835 -0.829 1.00 0.98 H new ATOM 0 HA SER A 52 -6.583 -14.855 -3.749 1.00 0.97 H new ATOM 0 HB2 SER A 52 -7.732 -16.688 -2.505 1.00 1.11 H new ATOM 0 HB3 SER A 52 -8.672 -15.518 -1.600 1.00 1.11 H new ATOM 0 HG SER A 52 -9.855 -16.401 -3.388 1.00 1.15 H new ATOM 756 N TYR A 53 -8.660 -12.888 -2.088 1.00 0.73 N ATOM 757 CA TYR A 53 -9.454 -11.647 -2.164 1.00 0.62 C ATOM 758 C TYR A 53 -8.643 -10.349 -2.036 1.00 0.57 C ATOM 759 O TYR A 53 -9.136 -9.370 -1.476 1.00 0.72 O ATOM 760 CB TYR A 53 -10.515 -11.674 -1.064 1.00 0.64 C ATOM 761 CG TYR A 53 -9.953 -11.998 0.305 1.00 0.69 C ATOM 762 CD1 TYR A 53 -9.214 -11.060 1.019 1.00 0.66 C ATOM 763 CD2 TYR A 53 -10.155 -13.246 0.881 1.00 0.93 C ATOM 764 CE1 TYR A 53 -8.696 -11.356 2.265 1.00 0.77 C ATOM 765 CE2 TYR A 53 -9.641 -13.548 2.129 1.00 1.05 C ATOM 766 CZ TYR A 53 -8.913 -12.600 2.815 1.00 0.94 C ATOM 767 OH TYR A 53 -8.400 -12.896 4.057 1.00 1.10 O ATOM 0 H TYR A 53 -8.813 -13.420 -1.231 1.00 0.73 H new ATOM 0 HA TYR A 53 -9.889 -11.631 -3.163 1.00 0.62 H new ATOM 0 HB2 TYR A 53 -11.012 -10.705 -1.025 1.00 0.64 H new ATOM 0 HB3 TYR A 53 -11.275 -12.412 -1.321 1.00 0.64 H new ATOM 0 HD1 TYR A 53 -9.042 -10.083 0.592 1.00 0.66 H new ATOM 0 HD2 TYR A 53 -10.723 -13.993 0.345 1.00 0.93 H new ATOM 0 HE1 TYR A 53 -8.124 -10.616 2.805 1.00 0.77 H new ATOM 0 HE2 TYR A 53 -9.809 -14.522 2.564 1.00 1.05 H new ATOM 0 HH TYR A 53 -7.661 -13.533 3.962 1.00 1.10 H new ATOM 777 N GLN A 54 -7.428 -10.320 -2.558 1.00 0.61 N ATOM 778 CA GLN A 54 -6.601 -9.116 -2.469 1.00 0.70 C ATOM 779 C GLN A 54 -5.622 -9.028 -3.640 1.00 0.66 C ATOM 780 O GLN A 54 -5.605 -9.891 -4.518 1.00 0.81 O ATOM 781 CB GLN A 54 -5.835 -9.088 -1.144 1.00 0.85 C ATOM 782 CG GLN A 54 -4.597 -9.955 -1.168 1.00 0.89 C ATOM 783 CD GLN A 54 -4.897 -11.324 -1.729 1.00 1.62 C ATOM 784 OE1 GLN A 54 -6.002 -11.903 -1.285 1.00 2.37 O flip ATOM 785 NE2 GLN A 54 -4.155 -11.849 -2.552 1.00 1.90 N flip ATOM 0 H GLN A 54 -6.991 -11.104 -3.043 1.00 0.61 H new ATOM 0 HA GLN A 54 -7.266 -8.253 -2.514 1.00 0.70 H new ATOM 0 HB2 GLN A 54 -5.550 -8.061 -0.915 1.00 0.85 H new ATOM 0 HB3 GLN A 54 -6.493 -9.423 -0.342 1.00 0.85 H new ATOM 0 HG2 GLN A 54 -3.825 -9.474 -1.769 1.00 0.89 H new ATOM 0 HG3 GLN A 54 -4.199 -10.053 -0.158 1.00 0.89 H new ATOM 0 HE21 GLN A 54 -3.314 -11.363 -2.864 1.00 1.90 H new ATOM 0 HE22 GLN A 54 -4.379 -12.772 -2.925 1.00 1.90 H new ATOM 794 N ASP A 55 -4.815 -7.975 -3.635 1.00 0.50 N ATOM 795 CA ASP A 55 -3.819 -7.751 -4.674 1.00 0.46 C ATOM 796 C ASP A 55 -2.636 -6.998 -4.080 1.00 0.40 C ATOM 797 O ASP A 55 -2.730 -6.476 -2.970 1.00 0.38 O ATOM 798 CB ASP A 55 -4.419 -6.957 -5.838 1.00 0.49 C ATOM 799 CG ASP A 55 -3.739 -7.261 -7.158 1.00 0.70 C ATOM 800 OD1 ASP A 55 -4.121 -8.258 -7.807 1.00 0.90 O ATOM 801 OD2 ASP A 55 -2.823 -6.504 -7.544 1.00 0.84 O ATOM 0 H ASP A 55 -4.832 -7.255 -2.913 1.00 0.50 H new ATOM 0 HA ASP A 55 -3.484 -8.714 -5.059 1.00 0.46 H new ATOM 0 HB2 ASP A 55 -5.482 -7.185 -5.919 1.00 0.49 H new ATOM 0 HB3 ASP A 55 -4.337 -5.891 -5.627 1.00 0.49 H new ATOM 806 N ILE A 56 -1.524 -6.943 -4.801 1.00 0.38 N ATOM 807 CA ILE A 56 -0.351 -6.244 -4.297 1.00 0.34 C ATOM 808 C ILE A 56 0.513 -5.666 -5.412 1.00 0.33 C ATOM 809 O ILE A 56 0.717 -6.289 -6.453 1.00 0.36 O ATOM 810 CB ILE A 56 0.521 -7.153 -3.410 1.00 0.37 C ATOM 811 CG1 ILE A 56 1.696 -6.358 -2.840 1.00 0.62 C ATOM 812 CG2 ILE A 56 1.017 -8.353 -4.202 1.00 0.49 C ATOM 813 CD1 ILE A 56 1.787 -6.409 -1.333 1.00 0.55 C ATOM 0 H ILE A 56 -1.410 -7.367 -5.722 1.00 0.38 H new ATOM 0 HA ILE A 56 -0.741 -5.420 -3.699 1.00 0.34 H new ATOM 0 HB ILE A 56 -0.084 -7.521 -2.581 1.00 0.37 H new ATOM 0 HG12 ILE A 56 2.624 -6.742 -3.265 1.00 0.62 H new ATOM 0 HG13 ILE A 56 1.607 -5.318 -3.155 1.00 0.62 H new ATOM 0 HG21 ILE A 56 1.631 -8.984 -3.560 1.00 0.49 H new ATOM 0 HG22 ILE A 56 0.164 -8.926 -4.566 1.00 0.49 H new ATOM 0 HG23 ILE A 56 1.611 -8.010 -5.049 1.00 0.49 H new ATOM 0 HD11 ILE A 56 2.644 -5.823 -1.000 1.00 0.55 H new ATOM 0 HD12 ILE A 56 0.875 -5.998 -0.899 1.00 0.55 H new ATOM 0 HD13 ILE A 56 1.908 -7.443 -1.011 1.00 0.55 H new ATOM 825 N LYS A 57 1.012 -4.458 -5.171 1.00 0.34 N ATOM 826 CA LYS A 57 1.872 -3.765 -6.106 1.00 0.36 C ATOM 827 C LYS A 57 3.213 -3.451 -5.448 1.00 0.33 C ATOM 828 O LYS A 57 3.295 -2.587 -4.575 1.00 0.53 O ATOM 829 CB LYS A 57 1.188 -2.478 -6.546 1.00 0.40 C ATOM 830 CG LYS A 57 0.320 -2.642 -7.779 1.00 1.32 C ATOM 831 CD LYS A 57 -0.271 -1.315 -8.227 1.00 1.62 C ATOM 832 CE LYS A 57 -1.131 -1.478 -9.469 1.00 2.06 C ATOM 833 NZ LYS A 57 -1.646 -0.171 -9.963 1.00 2.48 N ATOM 0 H LYS A 57 0.826 -3.935 -4.315 1.00 0.34 H new ATOM 0 HA LYS A 57 2.054 -4.396 -6.976 1.00 0.36 H new ATOM 0 HB2 LYS A 57 0.574 -2.105 -5.727 1.00 0.40 H new ATOM 0 HB3 LYS A 57 1.948 -1.722 -6.745 1.00 0.40 H new ATOM 0 HG2 LYS A 57 0.913 -3.069 -8.588 1.00 1.32 H new ATOM 0 HG3 LYS A 57 -0.484 -3.346 -7.567 1.00 1.32 H new ATOM 0 HD2 LYS A 57 -0.871 -0.892 -7.421 1.00 1.62 H new ATOM 0 HD3 LYS A 57 0.533 -0.608 -8.430 1.00 1.62 H new ATOM 0 HE2 LYS A 57 -0.547 -1.958 -10.254 1.00 2.06 H new ATOM 0 HE3 LYS A 57 -1.969 -2.138 -9.246 1.00 2.06 H new ATOM 0 HZ1 LYS A 57 -2.228 -0.325 -10.811 1.00 2.48 H new ATOM 0 HZ2 LYS A 57 -2.224 0.276 -9.223 1.00 2.48 H new ATOM 0 HZ3 LYS A 57 -0.846 0.450 -10.200 1.00 2.48 H new ATOM 847 N CYS A 58 4.264 -4.153 -5.866 1.00 0.23 N ATOM 848 CA CYS A 58 5.593 -3.943 -5.296 1.00 0.21 C ATOM 849 C CYS A 58 6.456 -3.070 -6.196 1.00 0.17 C ATOM 850 O CYS A 58 6.638 -3.360 -7.378 1.00 0.29 O ATOM 851 CB CYS A 58 6.286 -5.284 -5.043 1.00 0.31 C ATOM 852 SG CYS A 58 5.216 -6.527 -4.248 1.00 1.04 S ATOM 0 H CYS A 58 4.222 -4.868 -6.593 1.00 0.23 H new ATOM 0 HA CYS A 58 5.465 -3.424 -4.346 1.00 0.21 H new ATOM 0 HB2 CYS A 58 6.645 -5.681 -5.992 1.00 0.31 H new ATOM 0 HB3 CYS A 58 7.161 -5.117 -4.415 1.00 0.31 H new ATOM 857 N CYS A 59 6.983 -1.997 -5.617 1.00 0.20 N ATOM 858 CA CYS A 59 7.836 -1.068 -6.346 1.00 0.22 C ATOM 859 C CYS A 59 9.001 -0.623 -5.474 1.00 0.18 C ATOM 860 O CYS A 59 8.920 -0.670 -4.248 1.00 0.30 O ATOM 861 CB CYS A 59 7.044 0.159 -6.791 1.00 0.38 C ATOM 862 SG CYS A 59 5.489 -0.217 -7.662 1.00 0.68 S ATOM 0 H CYS A 59 6.833 -1.749 -4.639 1.00 0.20 H new ATOM 0 HA CYS A 59 8.218 -1.584 -7.227 1.00 0.22 H new ATOM 0 HB2 CYS A 59 6.817 0.766 -5.915 1.00 0.38 H new ATOM 0 HB3 CYS A 59 7.673 0.764 -7.443 1.00 0.38 H new ATOM 867 N SER A 60 10.080 -0.185 -6.109 1.00 0.20 N ATOM 868 CA SER A 60 11.258 0.267 -5.382 1.00 0.21 C ATOM 869 C SER A 60 11.302 1.791 -5.309 1.00 0.16 C ATOM 870 O SER A 60 12.373 2.396 -5.361 1.00 0.22 O ATOM 871 CB SER A 60 12.526 -0.271 -6.046 1.00 0.31 C ATOM 872 OG SER A 60 12.626 0.169 -7.390 1.00 1.22 O ATOM 0 H SER A 60 10.164 -0.133 -7.124 1.00 0.20 H new ATOM 0 HA SER A 60 11.202 -0.119 -4.364 1.00 0.21 H new ATOM 0 HB2 SER A 60 13.401 0.059 -5.486 1.00 0.31 H new ATOM 0 HB3 SER A 60 12.521 -1.361 -6.016 1.00 0.31 H new ATOM 0 HG SER A 60 13.446 -0.188 -7.791 1.00 1.22 H new ATOM 878 N THR A 61 10.126 2.405 -5.176 1.00 0.17 N ATOM 879 CA THR A 61 10.025 3.859 -5.089 1.00 0.18 C ATOM 880 C THR A 61 8.609 4.295 -4.721 1.00 0.15 C ATOM 881 O THR A 61 7.629 3.710 -5.185 1.00 0.15 O ATOM 882 CB THR A 61 10.427 4.533 -6.417 1.00 0.24 C ATOM 883 OG1 THR A 61 10.283 5.954 -6.309 1.00 1.25 O ATOM 884 CG2 THR A 61 9.575 4.018 -7.568 1.00 1.07 C ATOM 0 H THR A 61 9.232 1.917 -5.126 1.00 0.17 H new ATOM 0 HA THR A 61 10.714 4.174 -4.306 1.00 0.18 H new ATOM 0 HB THR A 61 11.469 4.288 -6.621 1.00 0.24 H new ATOM 0 HG1 THR A 61 10.542 6.374 -7.156 1.00 1.25 H new ATOM 0 HG21 THR A 61 9.878 4.509 -8.493 1.00 1.07 H new ATOM 0 HG22 THR A 61 9.710 2.941 -7.667 1.00 1.07 H new ATOM 0 HG23 THR A 61 8.525 4.235 -7.369 1.00 1.07 H new ATOM 892 N ASP A 62 8.510 5.316 -3.872 1.00 0.17 N ATOM 893 CA ASP A 62 7.220 5.843 -3.445 1.00 0.18 C ATOM 894 C ASP A 62 6.373 6.262 -4.641 1.00 0.17 C ATOM 895 O ASP A 62 5.148 6.142 -4.619 1.00 0.18 O ATOM 896 CB ASP A 62 7.423 7.037 -2.511 1.00 0.23 C ATOM 897 CG ASP A 62 8.201 8.159 -3.170 1.00 0.25 C ATOM 898 OD1 ASP A 62 9.447 8.143 -3.091 1.00 0.29 O ATOM 899 OD2 ASP A 62 7.564 9.051 -3.768 1.00 0.28 O ATOM 0 H ASP A 62 9.313 5.795 -3.466 1.00 0.17 H new ATOM 0 HA ASP A 62 6.693 5.051 -2.912 1.00 0.18 H new ATOM 0 HB2 ASP A 62 6.452 7.412 -2.189 1.00 0.23 H new ATOM 0 HB3 ASP A 62 7.951 6.709 -1.616 1.00 0.23 H new ATOM 904 N ASP A 63 7.031 6.759 -5.685 1.00 0.22 N ATOM 905 CA ASP A 63 6.350 7.195 -6.888 1.00 0.27 C ATOM 906 C ASP A 63 5.536 6.058 -7.498 1.00 0.25 C ATOM 907 O ASP A 63 4.681 6.282 -8.356 1.00 0.32 O ATOM 908 CB ASP A 63 7.381 7.701 -7.889 1.00 0.36 C ATOM 909 CG ASP A 63 8.220 8.834 -7.332 1.00 1.08 C ATOM 910 OD1 ASP A 63 9.227 8.548 -6.651 1.00 1.76 O ATOM 911 OD2 ASP A 63 7.870 10.008 -7.576 1.00 1.39 O ATOM 0 H ASP A 63 8.045 6.868 -5.716 1.00 0.22 H new ATOM 0 HA ASP A 63 5.660 7.999 -6.632 1.00 0.27 H new ATOM 0 HB2 ASP A 63 8.034 6.879 -8.181 1.00 0.36 H new ATOM 0 HB3 ASP A 63 6.872 8.039 -8.791 1.00 0.36 H new ATOM 916 N CYS A 64 5.812 4.839 -7.049 1.00 0.25 N ATOM 917 CA CYS A 64 5.111 3.661 -7.542 1.00 0.28 C ATOM 918 C CYS A 64 4.416 2.927 -6.397 1.00 0.25 C ATOM 919 O CYS A 64 3.777 1.896 -6.604 1.00 0.31 O ATOM 920 CB CYS A 64 6.092 2.730 -8.259 1.00 0.32 C ATOM 921 SG CYS A 64 5.323 1.271 -9.045 1.00 0.41 S ATOM 0 H CYS A 64 6.519 4.641 -6.341 1.00 0.25 H new ATOM 0 HA CYS A 64 4.348 3.982 -8.251 1.00 0.28 H new ATOM 0 HB2 CYS A 64 6.621 3.300 -9.022 1.00 0.32 H new ATOM 0 HB3 CYS A 64 6.838 2.388 -7.542 1.00 0.32 H new ATOM 926 N ASN A 65 4.536 3.472 -5.184 1.00 0.24 N ATOM 927 CA ASN A 65 3.907 2.869 -4.011 1.00 0.24 C ATOM 928 C ASN A 65 3.034 3.879 -3.255 1.00 0.25 C ATOM 929 O ASN A 65 3.227 4.090 -2.053 1.00 0.35 O ATOM 930 CB ASN A 65 4.968 2.304 -3.065 1.00 0.25 C ATOM 931 CG ASN A 65 4.410 1.228 -2.151 1.00 0.67 C ATOM 932 OD1 ASN A 65 4.490 0.040 -2.460 1.00 1.59 O ATOM 933 ND2 ASN A 65 3.833 1.637 -1.022 1.00 0.46 N ATOM 0 H ASN A 65 5.060 4.325 -4.991 1.00 0.24 H new ATOM 0 HA ASN A 65 3.268 2.061 -4.366 1.00 0.24 H new ATOM 0 HB2 ASN A 65 5.790 1.891 -3.650 1.00 0.25 H new ATOM 0 HB3 ASN A 65 5.381 3.112 -2.461 1.00 0.25 H new ATOM 0 HD21 ASN A 65 3.436 0.955 -0.376 1.00 0.46 H new ATOM 0 HD22 ASN A 65 3.788 2.632 -0.804 1.00 0.46 H new ATOM 940 N PRO A 66 2.080 4.540 -3.949 1.00 0.25 N ATOM 941 CA PRO A 66 1.172 5.503 -3.340 1.00 0.29 C ATOM 942 C PRO A 66 -0.189 4.889 -3.024 1.00 0.31 C ATOM 943 O PRO A 66 -0.335 3.667 -2.982 1.00 0.64 O ATOM 944 CB PRO A 66 1.036 6.520 -4.460 1.00 0.34 C ATOM 945 CG PRO A 66 0.981 5.675 -5.689 1.00 0.46 C ATOM 946 CD PRO A 66 1.830 4.454 -5.403 1.00 0.30 C ATOM 0 HA PRO A 66 1.531 5.898 -2.389 1.00 0.29 H new ATOM 0 HB2 PRO A 66 0.136 7.124 -4.347 1.00 0.34 H new ATOM 0 HB3 PRO A 66 1.881 7.208 -4.483 1.00 0.34 H new ATOM 0 HG2 PRO A 66 -0.046 5.390 -5.919 1.00 0.46 H new ATOM 0 HG3 PRO A 66 1.362 6.220 -6.553 1.00 0.46 H new ATOM 0 HD2 PRO A 66 1.310 3.533 -5.667 1.00 0.30 H new ATOM 0 HD3 PRO A 66 2.760 4.470 -5.972 1.00 0.30 H new ATOM 954 N HIS A 67 -1.179 5.745 -2.800 1.00 0.26 N ATOM 955 CA HIS A 67 -2.533 5.292 -2.516 1.00 0.30 C ATOM 956 C HIS A 67 -3.420 5.462 -3.753 1.00 0.39 C ATOM 957 O HIS A 67 -3.674 6.587 -4.184 1.00 0.56 O ATOM 958 CB HIS A 67 -3.123 6.082 -1.349 1.00 0.39 C ATOM 959 CG HIS A 67 -4.048 5.276 -0.498 1.00 0.44 C ATOM 960 ND1 HIS A 67 -5.408 5.203 -0.715 1.00 0.59 N ATOM 961 CD2 HIS A 67 -3.798 4.497 0.576 1.00 0.46 C ATOM 962 CE1 HIS A 67 -5.954 4.414 0.193 1.00 0.64 C ATOM 963 NE2 HIS A 67 -4.998 3.972 0.989 1.00 0.56 N ATOM 0 H HIS A 67 -1.068 6.759 -2.810 1.00 0.26 H new ATOM 0 HA HIS A 67 -2.493 4.236 -2.248 1.00 0.30 H new ATOM 0 HB2 HIS A 67 -2.311 6.464 -0.730 1.00 0.39 H new ATOM 0 HB3 HIS A 67 -3.660 6.947 -1.739 1.00 0.39 H new ATOM 0 HD2 HIS A 67 -2.833 4.320 1.027 1.00 0.46 H new ATOM 0 HE1 HIS A 67 -7.004 4.172 0.271 1.00 0.64 H new ATOM 0 HE2 HIS A 67 -5.129 3.343 1.781 1.00 0.56 H new ATOM 972 N PRO A 68 -3.900 4.348 -4.343 1.00 0.43 N ATOM 973 CA PRO A 68 -4.756 4.387 -5.536 1.00 0.57 C ATOM 974 C PRO A 68 -5.923 5.363 -5.398 1.00 0.75 C ATOM 975 O PRO A 68 -6.401 5.916 -6.388 1.00 0.94 O ATOM 976 CB PRO A 68 -5.261 2.947 -5.632 1.00 0.71 C ATOM 977 CG PRO A 68 -4.153 2.146 -5.057 1.00 0.86 C ATOM 978 CD PRO A 68 -3.657 2.960 -3.900 1.00 0.53 C ATOM 0 HA PRO A 68 -4.218 4.733 -6.419 1.00 0.57 H new ATOM 0 HB2 PRO A 68 -6.187 2.809 -5.073 1.00 0.71 H new ATOM 0 HB3 PRO A 68 -5.467 2.663 -6.664 1.00 0.71 H new ATOM 0 HG2 PRO A 68 -4.500 1.165 -4.732 1.00 0.86 H new ATOM 0 HG3 PRO A 68 -3.364 1.977 -5.790 1.00 0.86 H new ATOM 0 HD2 PRO A 68 -4.198 2.729 -2.982 1.00 0.53 H new ATOM 0 HD3 PRO A 68 -2.601 2.778 -3.702 1.00 0.53 H new