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 53 TYR OH : rot -101:sc= 1.07 USER MOD Set 1.2: A 54 GLN : amide:sc= -3.48! C(o=-2.4!,f=-2.9!) USER MOD Set 2.1: A 24 THR OG1 : rot 45:sc= 0.0823 USER MOD Set 2.2: A 65 ASN : amide:sc= -2.22 K(o=-2.1,f=-11!) USER MOD Set 3.1: A 2 THR OG1 : rot 87:sc= 1.22 USER MOD Set 3.2: A 12 SER OG : rot 180:sc= -1.11 USER MOD Single : A 1 ILE N :NH3+ 147:sc= -0.0712 (180deg=-0.41) USER MOD Single : A 4 TYR OH : rot 83:sc= 0.297 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 THR OG1 : rot 163:sc= 0.78 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 GLN :FLIP amide:sc= -1.51 F(o=-5!,f=-1.5) USER MOD Single : A 20 ASN : amide:sc= -0.774 K(o=-0.77,f=-1.4) USER MOD Single : A 23 TYR OH : rot 31:sc= 0.225 USER MOD Single : A 25 LYS NZ :NH3+ -151:sc= -0.598 (180deg=-1.91) USER MOD Single : A 26 THR OG1 : rot 27:sc= 0.603! USER MOD Single : A 28 CYS SG : rot 180:sc= -0.0747 USER MOD Single : A 37 LYS NZ :NH3+ -166:sc= -0.0368 (180deg=-0.244) 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 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 SER OG : rot -62:sc= 1.17 USER MOD Single : A 61 THR OG1 : rot 180:sc= 0 USER MOD Single : A 67 HIS : no HE2:sc= -0.037 X(o=-0.037,f=-0.092) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 15.693 4.544 -0.226 1.00 0.29 N ATOM 2 CA ILE A 1 14.365 4.425 -0.879 1.00 0.23 C ATOM 3 C ILE A 1 13.253 4.897 0.046 1.00 0.20 C ATOM 4 O ILE A 1 13.337 4.748 1.262 1.00 0.27 O ATOM 5 CB ILE A 1 14.077 2.971 -1.303 1.00 0.22 C ATOM 6 CG1 ILE A 1 12.674 2.850 -1.904 1.00 0.20 C ATOM 7 CG2 ILE A 1 14.228 2.035 -0.115 1.00 0.28 C ATOM 8 CD1 ILE A 1 12.363 1.475 -2.452 1.00 0.19 C ATOM 0 H1 ILE A 1 16.313 3.777 -0.557 1.00 0.29 H new ATOM 0 H2 ILE A 1 16.118 5.462 -0.468 1.00 0.29 H new ATOM 0 H3 ILE A 1 15.580 4.477 0.806 1.00 0.29 H new ATOM 0 HA ILE A 1 14.392 5.059 -1.765 1.00 0.23 H new ATOM 0 HB ILE A 1 14.801 2.686 -2.066 1.00 0.22 H new ATOM 0 HG12 ILE A 1 11.938 3.102 -1.140 1.00 0.20 H new ATOM 0 HG13 ILE A 1 12.567 3.583 -2.704 1.00 0.20 H new ATOM 0 HG21 ILE A 1 14.022 1.012 -0.429 1.00 0.28 H new ATOM 0 HG22 ILE A 1 15.246 2.098 0.271 1.00 0.28 H new ATOM 0 HG23 ILE A 1 13.525 2.323 0.667 1.00 0.28 H new ATOM 0 HD11 ILE A 1 11.353 1.466 -2.861 1.00 0.19 H new ATOM 0 HD12 ILE A 1 13.075 1.227 -3.239 1.00 0.19 H new ATOM 0 HD13 ILE A 1 12.437 0.739 -1.651 1.00 0.19 H new ATOM 22 N THR A 2 12.210 5.464 -0.548 1.00 0.18 N ATOM 23 CA THR A 2 11.071 5.960 0.200 1.00 0.17 C ATOM 24 C THR A 2 9.769 5.406 -0.366 1.00 0.20 C ATOM 25 O THR A 2 9.716 4.978 -1.519 1.00 0.27 O ATOM 26 CB THR A 2 11.017 7.493 0.165 1.00 0.19 C ATOM 27 OG1 THR A 2 11.336 7.965 -1.149 1.00 0.26 O ATOM 28 CG2 THR A 2 11.978 8.092 1.177 1.00 0.19 C ATOM 0 H THR A 2 12.134 5.591 -1.557 1.00 0.18 H new ATOM 0 HA THR A 2 11.189 5.627 1.231 1.00 0.17 H new ATOM 0 HB THR A 2 10.005 7.805 0.424 1.00 0.19 H new ATOM 0 HG1 THR A 2 10.523 7.986 -1.695 1.00 0.26 H new ATOM 0 HG21 THR A 2 11.921 9.180 1.133 1.00 0.19 H new ATOM 0 HG22 THR A 2 11.709 7.755 2.178 1.00 0.19 H new ATOM 0 HG23 THR A 2 12.994 7.772 0.947 1.00 0.19 H new ATOM 36 N CYS A 3 8.720 5.420 0.449 1.00 0.16 N ATOM 37 CA CYS A 3 7.418 4.916 0.022 1.00 0.19 C ATOM 38 C CYS A 3 6.289 5.732 0.649 1.00 0.19 C ATOM 39 O CYS A 3 6.453 6.303 1.728 1.00 0.27 O ATOM 40 CB CYS A 3 7.261 3.442 0.411 1.00 0.24 C ATOM 41 SG CYS A 3 8.811 2.481 0.382 1.00 0.41 S ATOM 0 H CYS A 3 8.744 5.773 1.406 1.00 0.16 H new ATOM 0 HA CYS A 3 7.361 5.009 -1.062 1.00 0.19 H new ATOM 0 HB2 CYS A 3 6.834 3.387 1.412 1.00 0.24 H new ATOM 0 HB3 CYS A 3 6.546 2.975 -0.267 1.00 0.24 H new ATOM 46 N TYR A 4 5.143 5.787 -0.030 1.00 0.16 N ATOM 47 CA TYR A 4 3.991 6.523 0.471 1.00 0.18 C ATOM 48 C TYR A 4 3.205 5.676 1.463 1.00 0.23 C ATOM 49 O TYR A 4 2.870 4.528 1.178 1.00 0.26 O ATOM 50 CB TYR A 4 3.099 6.935 -0.697 1.00 0.20 C ATOM 51 CG TYR A 4 3.706 8.008 -1.579 1.00 0.20 C ATOM 52 CD1 TYR A 4 4.515 8.995 -1.038 1.00 0.31 C ATOM 53 CD2 TYR A 4 3.478 8.028 -2.951 1.00 0.33 C ATOM 54 CE1 TYR A 4 5.080 9.974 -1.833 1.00 0.36 C ATOM 55 CE2 TYR A 4 4.042 9.001 -3.755 1.00 0.35 C ATOM 56 CZ TYR A 4 4.797 9.983 -3.207 1.00 0.28 C ATOM 57 OH TYR A 4 5.406 10.941 -3.987 1.00 0.35 O ATOM 0 H TYR A 4 4.992 5.329 -0.929 1.00 0.16 H new ATOM 0 HA TYR A 4 4.340 7.417 0.988 1.00 0.18 H new ATOM 0 HB2 TYR A 4 2.883 6.057 -1.305 1.00 0.20 H new ATOM 0 HB3 TYR A 4 2.147 7.294 -0.306 1.00 0.20 H new ATOM 0 HD1 TYR A 4 4.707 8.999 0.025 1.00 0.31 H new ATOM 0 HD2 TYR A 4 2.850 7.271 -3.396 1.00 0.33 H new ATOM 0 HE1 TYR A 4 5.730 10.721 -1.403 1.00 0.36 H new ATOM 0 HE2 TYR A 4 3.880 8.978 -4.823 1.00 0.35 H new ATOM 0 HH TYR A 4 6.310 10.645 -4.223 1.00 0.35 H new ATOM 67 N LYS A 5 2.932 6.237 2.635 1.00 0.32 N ATOM 68 CA LYS A 5 2.182 5.520 3.663 1.00 0.40 C ATOM 69 C LYS A 5 0.728 5.323 3.245 1.00 0.49 C ATOM 70 O LYS A 5 0.324 5.736 2.164 1.00 0.86 O ATOM 71 CB LYS A 5 2.245 6.266 4.998 1.00 0.58 C ATOM 72 CG LYS A 5 3.646 6.352 5.588 1.00 0.92 C ATOM 73 CD LYS A 5 4.258 4.973 5.804 1.00 1.68 C ATOM 74 CE LYS A 5 3.482 4.164 6.833 1.00 2.11 C ATOM 75 NZ LYS A 5 4.113 2.839 7.086 1.00 2.69 N ATOM 0 H LYS A 5 3.216 7.181 2.898 1.00 0.32 H new ATOM 0 HA LYS A 5 2.642 4.539 3.785 1.00 0.40 H new ATOM 0 HB2 LYS A 5 1.857 7.275 4.858 1.00 0.58 H new ATOM 0 HB3 LYS A 5 1.590 5.769 5.713 1.00 0.58 H new ATOM 0 HG2 LYS A 5 4.285 6.932 4.923 1.00 0.92 H new ATOM 0 HG3 LYS A 5 3.608 6.885 6.538 1.00 0.92 H new ATOM 0 HD2 LYS A 5 4.279 4.433 4.858 1.00 1.68 H new ATOM 0 HD3 LYS A 5 5.292 5.082 6.132 1.00 1.68 H new ATOM 0 HE2 LYS A 5 3.425 4.723 7.767 1.00 2.11 H new ATOM 0 HE3 LYS A 5 2.459 4.019 6.485 1.00 2.11 H new ATOM 0 HZ1 LYS A 5 3.555 2.318 7.792 1.00 2.69 H new ATOM 0 HZ2 LYS A 5 4.145 2.295 6.200 1.00 2.69 H new ATOM 0 HZ3 LYS A 5 5.080 2.977 7.442 1.00 2.69 H new ATOM 89 N THR A 6 -0.046 4.677 4.108 1.00 0.46 N ATOM 90 CA THR A 6 -1.456 4.414 3.845 1.00 0.50 C ATOM 91 C THR A 6 -2.380 5.568 4.274 1.00 0.60 C ATOM 92 O THR A 6 -3.264 5.960 3.512 1.00 0.64 O ATOM 93 CB THR A 6 -1.915 3.129 4.560 1.00 0.57 C ATOM 94 OG1 THR A 6 -1.125 2.019 4.126 1.00 1.51 O ATOM 95 CG2 THR A 6 -3.382 2.847 4.286 1.00 1.08 C ATOM 0 H THR A 6 0.283 4.322 5.006 1.00 0.46 H new ATOM 0 HA THR A 6 -1.536 4.302 2.764 1.00 0.50 H new ATOM 0 HB THR A 6 -1.784 3.274 5.632 1.00 0.57 H new ATOM 0 HG1 THR A 6 -1.225 1.279 4.760 1.00 1.51 H new ATOM 0 HG21 THR A 6 -3.680 1.935 4.803 1.00 1.08 H new ATOM 0 HG22 THR A 6 -3.986 3.681 4.645 1.00 1.08 H new ATOM 0 HG23 THR A 6 -3.535 2.723 3.214 1.00 1.08 H new ATOM 103 N PRO A 7 -2.201 6.132 5.492 1.00 0.71 N ATOM 104 CA PRO A 7 -3.064 7.214 5.996 1.00 0.85 C ATOM 105 C PRO A 7 -3.224 8.384 5.029 1.00 0.81 C ATOM 106 O PRO A 7 -2.466 8.532 4.072 1.00 0.76 O ATOM 107 CB PRO A 7 -2.372 7.670 7.290 1.00 0.97 C ATOM 108 CG PRO A 7 -1.009 7.071 7.238 1.00 1.03 C ATOM 109 CD PRO A 7 -1.159 5.791 6.472 1.00 0.76 C ATOM 0 HA PRO A 7 -4.083 6.855 6.142 1.00 0.85 H new ATOM 0 HB2 PRO A 7 -2.322 8.757 7.347 1.00 0.97 H new ATOM 0 HB3 PRO A 7 -2.918 7.329 8.170 1.00 0.97 H new ATOM 0 HG2 PRO A 7 -0.305 7.742 6.746 1.00 1.03 H new ATOM 0 HG3 PRO A 7 -0.624 6.885 8.241 1.00 1.03 H new ATOM 0 HD2 PRO A 7 -0.228 5.495 5.989 1.00 0.76 H new ATOM 0 HD3 PRO A 7 -1.461 4.965 7.116 1.00 0.76 H new ATOM 117 N ILE A 8 -4.227 9.214 5.309 1.00 0.89 N ATOM 118 CA ILE A 8 -4.548 10.384 4.494 1.00 0.90 C ATOM 119 C ILE A 8 -3.325 11.249 4.174 1.00 0.81 C ATOM 120 O ILE A 8 -3.120 11.618 3.019 1.00 0.77 O ATOM 121 CB ILE A 8 -5.610 11.250 5.197 1.00 1.04 C ATOM 122 CG1 ILE A 8 -6.911 10.460 5.350 1.00 1.15 C ATOM 123 CG2 ILE A 8 -5.835 12.554 4.443 1.00 1.08 C ATOM 124 CD1 ILE A 8 -7.672 10.279 4.056 1.00 1.82 C ATOM 0 H ILE A 8 -4.843 9.093 6.113 1.00 0.89 H new ATOM 0 HA ILE A 8 -4.933 10.001 3.549 1.00 0.90 H new ATOM 0 HB ILE A 8 -5.249 11.510 6.192 1.00 1.04 H new ATOM 0 HG12 ILE A 8 -6.682 9.479 5.766 1.00 1.15 H new ATOM 0 HG13 ILE A 8 -7.552 10.970 6.069 1.00 1.15 H new ATOM 0 HG21 ILE A 8 -6.589 13.148 4.960 1.00 1.08 H new ATOM 0 HG22 ILE A 8 -4.901 13.114 4.398 1.00 1.08 H new ATOM 0 HG23 ILE A 8 -6.176 12.335 3.431 1.00 1.08 H new ATOM 0 HD11 ILE A 8 -8.582 9.710 4.246 1.00 1.82 H new ATOM 0 HD12 ILE A 8 -7.933 11.255 3.648 1.00 1.82 H new ATOM 0 HD13 ILE A 8 -7.050 9.741 3.340 1.00 1.82 H new ATOM 136 N PRO A 9 -2.509 11.612 5.187 1.00 0.81 N ATOM 137 CA PRO A 9 -1.312 12.444 4.980 1.00 0.75 C ATOM 138 C PRO A 9 -0.187 11.698 4.278 1.00 0.61 C ATOM 139 O PRO A 9 0.954 11.735 4.733 1.00 0.56 O ATOM 140 CB PRO A 9 -0.882 12.785 6.403 1.00 0.84 C ATOM 141 CG PRO A 9 -1.342 11.617 7.190 1.00 0.89 C ATOM 142 CD PRO A 9 -2.679 11.266 6.612 1.00 0.90 C ATOM 0 HA PRO A 9 -1.528 13.305 4.347 1.00 0.75 H new ATOM 0 HB2 PRO A 9 0.197 12.918 6.475 1.00 0.84 H new ATOM 0 HB3 PRO A 9 -1.342 13.710 6.751 1.00 0.84 H new ATOM 0 HG2 PRO A 9 -0.644 10.784 7.106 1.00 0.89 H new ATOM 0 HG3 PRO A 9 -1.421 11.861 8.249 1.00 0.89 H new ATOM 0 HD2 PRO A 9 -2.916 10.211 6.748 1.00 0.90 H new ATOM 0 HD3 PRO A 9 -3.484 11.836 7.075 1.00 0.90 H new ATOM 150 N ILE A 10 -0.513 11.011 3.188 1.00 0.58 N ATOM 151 CA ILE A 10 0.473 10.276 2.419 1.00 0.46 C ATOM 152 C ILE A 10 1.822 10.972 2.430 1.00 0.36 C ATOM 153 O ILE A 10 2.022 11.981 1.754 1.00 0.40 O ATOM 154 CB ILE A 10 0.018 10.115 0.966 1.00 0.52 C ATOM 155 CG1 ILE A 10 -1.288 9.327 0.896 1.00 0.68 C ATOM 156 CG2 ILE A 10 1.099 9.444 0.141 1.00 0.54 C ATOM 157 CD1 ILE A 10 -1.223 7.947 1.511 1.00 0.61 C ATOM 0 H ILE A 10 -1.462 10.951 2.819 1.00 0.58 H new ATOM 0 HA ILE A 10 0.574 9.297 2.888 1.00 0.46 H new ATOM 0 HB ILE A 10 -0.162 11.106 0.549 1.00 0.52 H new ATOM 0 HG12 ILE A 10 -2.069 9.898 1.398 1.00 0.68 H new ATOM 0 HG13 ILE A 10 -1.584 9.232 -0.149 1.00 0.68 H new ATOM 0 HG21 ILE A 10 0.758 9.338 -0.889 1.00 0.54 H new ATOM 0 HG22 ILE A 10 2.003 10.052 0.163 1.00 0.54 H new ATOM 0 HG23 ILE A 10 1.314 8.459 0.555 1.00 0.54 H new ATOM 0 HD11 ILE A 10 -2.194 7.460 1.416 1.00 0.61 H new ATOM 0 HD12 ILE A 10 -0.468 7.354 0.995 1.00 0.61 H new ATOM 0 HD13 ILE A 10 -0.960 8.031 2.566 1.00 0.61 H new ATOM 169 N THR A 11 2.740 10.429 3.210 1.00 0.30 N ATOM 170 CA THR A 11 4.071 10.993 3.315 1.00 0.27 C ATOM 171 C THR A 11 5.119 9.993 2.855 1.00 0.22 C ATOM 172 O THR A 11 4.954 8.780 3.014 1.00 0.24 O ATOM 173 CB THR A 11 4.386 11.442 4.753 1.00 0.33 C ATOM 174 OG1 THR A 11 3.865 10.495 5.693 1.00 0.38 O ATOM 175 CG2 THR A 11 3.801 12.820 5.027 1.00 0.39 C ATOM 0 H THR A 11 2.586 9.597 3.780 1.00 0.30 H new ATOM 0 HA THR A 11 4.099 11.869 2.667 1.00 0.27 H new ATOM 0 HB THR A 11 5.469 11.496 4.864 1.00 0.33 H new ATOM 0 HG1 THR A 11 4.073 10.790 6.604 1.00 0.38 H new ATOM 0 HG21 THR A 11 4.035 13.118 6.049 1.00 0.39 H new ATOM 0 HG22 THR A 11 4.229 13.542 4.331 1.00 0.39 H new ATOM 0 HG23 THR A 11 2.719 12.788 4.897 1.00 0.39 H new ATOM 183 N SER A 12 6.188 10.516 2.275 1.00 0.21 N ATOM 184 CA SER A 12 7.279 9.685 1.784 1.00 0.20 C ATOM 185 C SER A 12 8.318 9.479 2.878 1.00 0.25 C ATOM 186 O SER A 12 8.839 10.444 3.436 1.00 0.37 O ATOM 187 CB SER A 12 7.920 10.333 0.555 1.00 0.26 C ATOM 188 OG SER A 12 9.253 9.892 0.378 1.00 0.58 O ATOM 0 H SER A 12 6.325 11.517 2.132 1.00 0.21 H new ATOM 0 HA SER A 12 6.880 8.712 1.498 1.00 0.20 H new ATOM 0 HB2 SER A 12 7.334 10.093 -0.332 1.00 0.26 H new ATOM 0 HB3 SER A 12 7.905 11.417 0.663 1.00 0.26 H new ATOM 0 HG SER A 12 9.637 10.321 -0.415 1.00 0.58 H new ATOM 194 N GLU A 13 8.618 8.219 3.184 1.00 0.19 N ATOM 195 CA GLU A 13 9.587 7.913 4.234 1.00 0.26 C ATOM 196 C GLU A 13 10.462 6.723 3.863 1.00 0.19 C ATOM 197 O GLU A 13 10.046 5.839 3.113 1.00 0.16 O ATOM 198 CB GLU A 13 8.873 7.644 5.560 1.00 0.36 C ATOM 199 CG GLU A 13 7.899 6.480 5.506 1.00 1.32 C ATOM 200 CD GLU A 13 7.311 6.156 6.865 1.00 1.92 C ATOM 201 OE1 GLU A 13 6.356 6.846 7.278 1.00 2.36 O ATOM 202 OE2 GLU A 13 7.804 5.210 7.515 1.00 2.55 O ATOM 0 H GLU A 13 8.211 7.403 2.727 1.00 0.19 H new ATOM 0 HA GLU A 13 10.233 8.784 4.345 1.00 0.26 H new ATOM 0 HB2 GLU A 13 9.619 7.446 6.330 1.00 0.36 H new ATOM 0 HB3 GLU A 13 8.335 8.543 5.861 1.00 0.36 H new ATOM 0 HG2 GLU A 13 7.093 6.716 4.811 1.00 1.32 H new ATOM 0 HG3 GLU A 13 8.410 5.600 5.115 1.00 1.32 H new ATOM 209 N THR A 14 11.676 6.707 4.407 1.00 0.23 N ATOM 210 CA THR A 14 12.626 5.640 4.134 1.00 0.20 C ATOM 211 C THR A 14 12.252 4.356 4.869 1.00 0.21 C ATOM 212 O THR A 14 11.636 4.393 5.935 1.00 0.24 O ATOM 213 CB THR A 14 14.055 6.053 4.529 1.00 0.23 C ATOM 214 OG1 THR A 14 14.350 7.352 4.003 1.00 0.29 O ATOM 215 CG2 THR A 14 15.068 5.050 4.001 1.00 0.25 C ATOM 0 H THR A 14 12.023 7.426 5.042 1.00 0.23 H new ATOM 0 HA THR A 14 12.591 5.454 3.061 1.00 0.20 H new ATOM 0 HB THR A 14 14.118 6.077 5.617 1.00 0.23 H new ATOM 0 HG1 THR A 14 15.260 7.610 4.259 1.00 0.29 H new ATOM 0 HG21 THR A 14 16.072 5.360 4.291 1.00 0.25 H new ATOM 0 HG22 THR A 14 14.857 4.066 4.419 1.00 0.25 H new ATOM 0 HG23 THR A 14 15.002 5.004 2.914 1.00 0.25 H new ATOM 223 N CYS A 15 12.634 3.224 4.287 1.00 0.23 N ATOM 224 CA CYS A 15 12.343 1.920 4.868 1.00 0.29 C ATOM 225 C CYS A 15 13.225 1.639 6.075 1.00 0.28 C ATOM 226 O CYS A 15 14.067 2.454 6.455 1.00 0.29 O ATOM 227 CB CYS A 15 12.558 0.823 3.826 1.00 0.35 C ATOM 228 SG CYS A 15 11.749 1.144 2.230 1.00 0.81 S ATOM 0 H CYS A 15 13.149 3.185 3.408 1.00 0.23 H new ATOM 0 HA CYS A 15 11.303 1.929 5.193 1.00 0.29 H new ATOM 0 HB2 CYS A 15 13.628 0.700 3.660 1.00 0.35 H new ATOM 0 HB3 CYS A 15 12.187 -0.121 4.226 1.00 0.35 H new ATOM 233 N ALA A 16 13.017 0.472 6.670 1.00 0.34 N ATOM 234 CA ALA A 16 13.790 0.046 7.828 1.00 0.36 C ATOM 235 C ALA A 16 15.052 -0.687 7.375 1.00 0.32 C ATOM 236 O ALA A 16 15.127 -1.140 6.232 1.00 0.29 O ATOM 237 CB ALA A 16 12.943 -0.846 8.723 1.00 0.39 C ATOM 0 H ALA A 16 12.313 -0.201 6.366 1.00 0.34 H new ATOM 0 HA ALA A 16 14.088 0.925 8.400 1.00 0.36 H new ATOM 0 HB1 ALA A 16 13.531 -1.159 9.586 1.00 0.39 H new ATOM 0 HB2 ALA A 16 12.066 -0.294 9.062 1.00 0.39 H new ATOM 0 HB3 ALA A 16 12.624 -1.725 8.163 1.00 0.39 H new ATOM 243 N PRO A 17 16.064 -0.817 8.254 1.00 0.38 N ATOM 244 CA PRO A 17 17.314 -1.499 7.910 1.00 0.40 C ATOM 245 C PRO A 17 17.078 -2.921 7.411 1.00 0.35 C ATOM 246 O PRO A 17 16.427 -3.725 8.079 1.00 0.36 O ATOM 247 CB PRO A 17 18.105 -1.517 9.225 1.00 0.50 C ATOM 248 CG PRO A 17 17.110 -1.198 10.290 1.00 0.61 C ATOM 249 CD PRO A 17 16.078 -0.324 9.641 1.00 0.47 C ATOM 0 HA PRO A 17 17.836 -0.992 7.099 1.00 0.40 H new ATOM 0 HB2 PRO A 17 18.563 -2.491 9.395 1.00 0.50 H new ATOM 0 HB3 PRO A 17 18.912 -0.784 9.208 1.00 0.50 H new ATOM 0 HG2 PRO A 17 16.658 -2.107 10.687 1.00 0.61 H new ATOM 0 HG3 PRO A 17 17.585 -0.686 11.127 1.00 0.61 H new ATOM 0 HD2 PRO A 17 15.103 -0.426 10.117 1.00 0.47 H new ATOM 0 HD3 PRO A 17 16.349 0.730 9.693 1.00 0.47 H new ATOM 257 N GLY A 18 17.615 -3.220 6.233 1.00 0.36 N ATOM 258 CA GLY A 18 17.454 -4.542 5.654 1.00 0.35 C ATOM 259 C GLY A 18 16.454 -4.561 4.512 1.00 0.32 C ATOM 260 O GLY A 18 16.510 -5.434 3.647 1.00 0.34 O ATOM 0 H GLY A 18 18.160 -2.569 5.667 1.00 0.36 H new ATOM 0 HA2 GLY A 18 18.419 -4.896 5.293 1.00 0.35 H new ATOM 0 HA3 GLY A 18 17.129 -5.237 6.428 1.00 0.35 H new ATOM 264 N GLN A 19 15.539 -3.595 4.509 1.00 0.28 N ATOM 265 CA GLN A 19 14.522 -3.509 3.465 1.00 0.26 C ATOM 266 C GLN A 19 14.929 -2.500 2.396 1.00 0.20 C ATOM 267 O GLN A 19 15.839 -1.698 2.604 1.00 0.41 O ATOM 268 CB GLN A 19 13.171 -3.119 4.070 1.00 0.40 C ATOM 269 CG GLN A 19 12.958 -3.657 5.476 1.00 0.48 C ATOM 270 CD GLN A 19 11.492 -3.808 5.837 1.00 0.59 C ATOM 271 OE1 GLN A 19 10.642 -2.983 5.239 1.00 1.44 O flip ATOM 272 NE2 GLN A 19 11.127 -4.665 6.642 1.00 0.53 N flip ATOM 0 H GLN A 19 15.481 -2.862 5.216 1.00 0.28 H new ATOM 0 HA GLN A 19 14.430 -4.489 2.997 1.00 0.26 H new ATOM 0 HB2 GLN A 19 13.091 -2.032 4.089 1.00 0.40 H new ATOM 0 HB3 GLN A 19 12.373 -3.486 3.424 1.00 0.40 H new ATOM 0 HG2 GLN A 19 13.451 -4.625 5.567 1.00 0.48 H new ATOM 0 HG3 GLN A 19 13.436 -2.988 6.191 1.00 0.48 H new ATOM 0 HE21 GLN A 19 11.814 -5.279 7.079 1.00 0.53 H new ATOM 0 HE22 GLN A 19 10.138 -4.761 6.872 1.00 0.53 H new ATOM 281 N ASN A 20 14.250 -2.543 1.251 1.00 0.19 N ATOM 282 CA ASN A 20 14.553 -1.630 0.152 1.00 0.21 C ATOM 283 C ASN A 20 13.479 -1.689 -0.934 1.00 0.17 C ATOM 284 O ASN A 20 13.672 -1.174 -2.035 1.00 0.21 O ATOM 285 CB ASN A 20 15.923 -1.973 -0.442 1.00 0.36 C ATOM 286 CG ASN A 20 16.400 -0.947 -1.454 1.00 1.26 C ATOM 287 OD1 ASN A 20 16.180 -1.094 -2.657 1.00 2.05 O ATOM 288 ND2 ASN A 20 17.059 0.100 -0.971 1.00 2.02 N ATOM 0 H ASN A 20 13.490 -3.197 1.061 1.00 0.19 H new ATOM 0 HA ASN A 20 14.571 -0.614 0.548 1.00 0.21 H new ATOM 0 HB2 ASN A 20 16.654 -2.049 0.363 1.00 0.36 H new ATOM 0 HB3 ASN A 20 15.872 -2.951 -0.920 1.00 0.36 H new ATOM 0 HD21 ASN A 20 17.405 0.821 -1.604 1.00 2.02 H new ATOM 0 HD22 ASN A 20 17.220 0.183 0.033 1.00 2.02 H new ATOM 295 N LEU A 21 12.344 -2.313 -0.625 1.00 0.18 N ATOM 296 CA LEU A 21 11.256 -2.425 -1.590 1.00 0.18 C ATOM 297 C LEU A 21 9.928 -1.966 -1.003 1.00 0.21 C ATOM 298 O LEU A 21 9.547 -2.374 0.083 1.00 0.39 O ATOM 299 CB LEU A 21 11.110 -3.867 -2.056 1.00 0.21 C ATOM 300 CG LEU A 21 11.558 -4.156 -3.486 1.00 0.70 C ATOM 301 CD1 LEU A 21 11.067 -5.526 -3.895 1.00 1.20 C ATOM 302 CD2 LEU A 21 11.045 -3.098 -4.453 1.00 1.31 C ATOM 0 H LEU A 21 12.156 -2.745 0.279 1.00 0.18 H new ATOM 0 HA LEU A 21 11.508 -1.779 -2.431 1.00 0.18 H new ATOM 0 HB2 LEU A 21 11.680 -4.506 -1.381 1.00 0.21 H new ATOM 0 HB3 LEU A 21 10.063 -4.155 -1.959 1.00 0.21 H new ATOM 0 HG LEU A 21 12.647 -4.131 -3.522 1.00 0.70 H new ATOM 0 HD11 LEU A 21 11.385 -5.737 -4.916 1.00 1.20 H new ATOM 0 HD12 LEU A 21 11.483 -6.277 -3.223 1.00 1.20 H new ATOM 0 HD13 LEU A 21 9.979 -5.554 -3.841 1.00 1.20 H new ATOM 0 HD21 LEU A 21 11.382 -3.334 -5.462 1.00 1.31 H new ATOM 0 HD22 LEU A 21 9.955 -3.081 -4.429 1.00 1.31 H new ATOM 0 HD23 LEU A 21 11.430 -2.121 -4.161 1.00 1.31 H new ATOM 314 N CYS A 22 9.208 -1.146 -1.752 1.00 0.20 N ATOM 315 CA CYS A 22 7.913 -0.646 -1.302 1.00 0.21 C ATOM 316 C CYS A 22 6.806 -1.585 -1.766 1.00 0.20 C ATOM 317 O CYS A 22 6.908 -2.187 -2.835 1.00 0.31 O ATOM 318 CB CYS A 22 7.661 0.762 -1.849 1.00 0.24 C ATOM 319 SG CYS A 22 9.025 1.936 -1.562 1.00 0.35 S ATOM 0 H CYS A 22 9.495 -0.812 -2.672 1.00 0.20 H new ATOM 0 HA CYS A 22 7.917 -0.602 -0.213 1.00 0.21 H new ATOM 0 HB2 CYS A 22 7.475 0.694 -2.921 1.00 0.24 H new ATOM 0 HB3 CYS A 22 6.754 1.159 -1.393 1.00 0.24 H new ATOM 324 N TYR A 23 5.750 -1.719 -0.967 1.00 0.21 N ATOM 325 CA TYR A 23 4.646 -2.594 -1.331 1.00 0.20 C ATOM 326 C TYR A 23 3.300 -1.913 -1.128 1.00 0.19 C ATOM 327 O TYR A 23 3.122 -1.093 -0.223 1.00 0.20 O ATOM 328 CB TYR A 23 4.701 -3.914 -0.551 1.00 0.22 C ATOM 329 CG TYR A 23 4.334 -3.810 0.914 1.00 0.21 C ATOM 330 CD1 TYR A 23 3.002 -3.777 1.322 1.00 0.22 C ATOM 331 CD2 TYR A 23 5.319 -3.763 1.893 1.00 0.22 C ATOM 332 CE1 TYR A 23 2.667 -3.698 2.656 1.00 0.23 C ATOM 333 CE2 TYR A 23 4.990 -3.683 3.232 1.00 0.23 C ATOM 334 CZ TYR A 23 3.663 -3.650 3.608 1.00 0.23 C ATOM 335 OH TYR A 23 3.331 -3.570 4.943 1.00 0.25 O ATOM 0 H TYR A 23 5.638 -1.238 -0.074 1.00 0.21 H new ATOM 0 HA TYR A 23 4.753 -2.818 -2.392 1.00 0.20 H new ATOM 0 HB2 TYR A 23 4.030 -4.628 -1.028 1.00 0.22 H new ATOM 0 HB3 TYR A 23 5.709 -4.322 -0.629 1.00 0.22 H new ATOM 0 HD1 TYR A 23 2.219 -3.814 0.580 1.00 0.22 H new ATOM 0 HD2 TYR A 23 6.359 -3.789 1.602 1.00 0.22 H new ATOM 0 HE1 TYR A 23 1.629 -3.674 2.954 1.00 0.23 H new ATOM 0 HE2 TYR A 23 5.767 -3.646 3.981 1.00 0.23 H new ATOM 0 HH TYR A 23 2.479 -4.029 5.096 1.00 0.25 H new ATOM 345 N THR A 24 2.364 -2.273 -1.992 1.00 0.18 N ATOM 346 CA THR A 24 1.011 -1.731 -1.964 1.00 0.18 C ATOM 347 C THR A 24 -0.006 -2.861 -1.849 1.00 0.16 C ATOM 348 O THR A 24 -0.280 -3.566 -2.819 1.00 0.18 O ATOM 349 CB THR A 24 0.712 -0.903 -3.229 1.00 0.22 C ATOM 350 OG1 THR A 24 1.632 0.190 -3.328 1.00 0.26 O ATOM 351 CG2 THR A 24 -0.714 -0.369 -3.213 1.00 0.25 C ATOM 0 H THR A 24 2.520 -2.952 -2.737 1.00 0.18 H new ATOM 0 HA THR A 24 0.935 -1.077 -1.095 1.00 0.18 H new ATOM 0 HB THR A 24 0.825 -1.557 -4.094 1.00 0.22 H new ATOM 0 HG1 THR A 24 2.539 -0.127 -3.136 1.00 0.26 H new ATOM 0 HG21 THR A 24 -0.896 0.211 -4.118 1.00 0.25 H new ATOM 0 HG22 THR A 24 -1.414 -1.203 -3.170 1.00 0.25 H new ATOM 0 HG23 THR A 24 -0.854 0.268 -2.340 1.00 0.25 H new ATOM 359 N LYS A 25 -0.570 -3.014 -0.661 1.00 0.16 N ATOM 360 CA LYS A 25 -1.537 -4.068 -0.397 1.00 0.17 C ATOM 361 C LYS A 25 -2.964 -3.576 -0.587 1.00 0.16 C ATOM 362 O LYS A 25 -3.440 -2.736 0.166 1.00 0.19 O ATOM 363 CB LYS A 25 -1.368 -4.548 1.044 1.00 0.23 C ATOM 364 CG LYS A 25 -1.900 -5.944 1.304 1.00 0.35 C ATOM 365 CD LYS A 25 -0.830 -6.986 1.050 1.00 0.60 C ATOM 366 CE LYS A 25 -1.183 -8.323 1.679 1.00 0.69 C ATOM 367 NZ LYS A 25 -0.076 -9.309 1.542 1.00 0.75 N ATOM 0 H LYS A 25 -0.372 -2.416 0.142 1.00 0.16 H new ATOM 0 HA LYS A 25 -1.357 -4.880 -1.101 1.00 0.17 H new ATOM 0 HB2 LYS A 25 -0.309 -4.522 1.301 1.00 0.23 H new ATOM 0 HB3 LYS A 25 -1.875 -3.849 1.709 1.00 0.23 H new ATOM 0 HG2 LYS A 25 -2.249 -6.019 2.334 1.00 0.35 H new ATOM 0 HG3 LYS A 25 -2.760 -6.135 0.662 1.00 0.35 H new ATOM 0 HD2 LYS A 25 -0.695 -7.114 -0.024 1.00 0.60 H new ATOM 0 HD3 LYS A 25 0.121 -6.636 1.451 1.00 0.60 H new ATOM 0 HE2 LYS A 25 -1.412 -8.179 2.735 1.00 0.69 H new ATOM 0 HE3 LYS A 25 -2.083 -8.719 1.209 1.00 0.69 H new ATOM 0 HZ1 LYS A 25 -0.470 -10.271 1.510 1.00 0.75 H new ATOM 0 HZ2 LYS A 25 0.450 -9.121 0.665 1.00 0.75 H new ATOM 0 HZ3 LYS A 25 0.567 -9.225 2.355 1.00 0.75 H new ATOM 381 N THR A 26 -3.647 -4.100 -1.594 1.00 0.18 N ATOM 382 CA THR A 26 -5.031 -3.722 -1.839 1.00 0.21 C ATOM 383 C THR A 26 -5.936 -4.884 -1.476 1.00 0.24 C ATOM 384 O THR A 26 -5.780 -5.986 -2.001 1.00 0.28 O ATOM 385 CB THR A 26 -5.277 -3.314 -3.301 1.00 0.26 C ATOM 386 OG1 THR A 26 -5.265 -4.471 -4.145 1.00 0.35 O ATOM 387 CG2 THR A 26 -4.221 -2.326 -3.774 1.00 0.31 C ATOM 0 H THR A 26 -3.269 -4.783 -2.250 1.00 0.18 H new ATOM 0 HA THR A 26 -5.253 -2.854 -1.219 1.00 0.21 H new ATOM 0 HB THR A 26 -6.254 -2.834 -3.358 1.00 0.26 H new ATOM 0 HG1 THR A 26 -5.532 -5.258 -3.625 1.00 0.35 H new ATOM 0 HG21 THR A 26 -4.417 -2.053 -4.811 1.00 0.31 H new ATOM 0 HG22 THR A 26 -4.254 -1.432 -3.151 1.00 0.31 H new ATOM 0 HG23 THR A 26 -3.235 -2.784 -3.700 1.00 0.31 H new ATOM 395 N TRP A 27 -6.885 -4.645 -0.581 1.00 0.25 N ATOM 396 CA TRP A 27 -7.769 -5.715 -0.140 1.00 0.31 C ATOM 397 C TRP A 27 -9.102 -5.203 0.396 1.00 0.37 C ATOM 398 O TRP A 27 -9.325 -3.997 0.554 1.00 0.38 O ATOM 399 CB TRP A 27 -7.071 -6.544 0.947 1.00 0.32 C ATOM 400 CG TRP A 27 -6.450 -5.693 2.020 1.00 0.30 C ATOM 401 CD1 TRP A 27 -6.805 -4.420 2.340 1.00 0.31 C ATOM 402 CD2 TRP A 27 -5.378 -6.037 2.911 1.00 0.32 C ATOM 403 NE1 TRP A 27 -6.021 -3.942 3.348 1.00 0.32 N ATOM 404 CE2 TRP A 27 -5.144 -4.911 3.725 1.00 0.32 C ATOM 405 CE3 TRP A 27 -4.593 -7.174 3.105 1.00 0.35 C ATOM 406 CZ2 TRP A 27 -4.166 -4.888 4.709 1.00 0.36 C ATOM 407 CZ3 TRP A 27 -3.619 -7.144 4.087 1.00 0.39 C ATOM 408 CH2 TRP A 27 -3.415 -6.009 4.876 1.00 0.39 C ATOM 0 H TRP A 27 -7.061 -3.736 -0.152 1.00 0.25 H new ATOM 0 HA TRP A 27 -7.986 -6.328 -1.015 1.00 0.31 H new ATOM 0 HB2 TRP A 27 -7.794 -7.222 1.400 1.00 0.32 H new ATOM 0 HB3 TRP A 27 -6.299 -7.161 0.487 1.00 0.32 H new ATOM 0 HD1 TRP A 27 -7.598 -3.864 1.862 1.00 0.31 H new ATOM 0 HE1 TRP A 27 -6.082 -3.008 3.754 1.00 0.32 H new ATOM 0 HE3 TRP A 27 -4.742 -8.058 2.502 1.00 0.35 H new ATOM 0 HZ2 TRP A 27 -4.007 -4.012 5.320 1.00 0.36 H new ATOM 0 HZ3 TRP A 27 -3.003 -8.017 4.247 1.00 0.39 H new ATOM 0 HH2 TRP A 27 -2.645 -6.022 5.634 1.00 0.39 H new ATOM 419 N CYS A 28 -9.972 -6.160 0.673 1.00 0.45 N ATOM 420 CA CYS A 28 -11.302 -5.897 1.204 1.00 0.54 C ATOM 421 C CYS A 28 -11.897 -7.175 1.789 1.00 0.62 C ATOM 422 O CYS A 28 -12.145 -8.136 1.059 1.00 0.64 O ATOM 423 CB CYS A 28 -12.206 -5.362 0.097 1.00 0.59 C ATOM 424 SG CYS A 28 -13.279 -3.983 0.608 1.00 1.31 S ATOM 0 H CYS A 28 -9.774 -7.151 0.535 1.00 0.45 H new ATOM 0 HA CYS A 28 -11.225 -5.151 1.995 1.00 0.54 H new ATOM 0 HB2 CYS A 28 -11.585 -5.034 -0.737 1.00 0.59 H new ATOM 0 HB3 CYS A 28 -12.831 -6.176 -0.271 1.00 0.59 H new ATOM 0 HG CYS A 28 -14.004 -3.600 -0.401 1.00 1.31 H new ATOM 534 N LYS A 37 -13.125 0.212 1.897 1.00 0.68 N ATOM 535 CA LYS A 37 -11.946 -0.330 1.270 1.00 0.57 C ATOM 536 C LYS A 37 -10.725 -0.157 2.173 1.00 0.52 C ATOM 537 O LYS A 37 -10.626 0.827 2.906 1.00 0.60 O ATOM 538 CB LYS A 37 -11.712 0.371 -0.062 1.00 0.62 C ATOM 539 CG LYS A 37 -12.787 0.086 -1.097 1.00 0.84 C ATOM 540 CD LYS A 37 -12.318 0.426 -2.505 1.00 1.27 C ATOM 541 CE LYS A 37 -12.038 1.912 -2.664 1.00 1.92 C ATOM 542 NZ LYS A 37 -13.244 2.740 -2.385 1.00 2.59 N ATOM 0 HA LYS A 37 -12.097 -1.396 1.100 1.00 0.57 H new ATOM 0 HB2 LYS A 37 -11.659 1.446 0.107 1.00 0.62 H new ATOM 0 HB3 LYS A 37 -10.745 0.063 -0.460 1.00 0.62 H new ATOM 0 HG2 LYS A 37 -13.067 -0.967 -1.051 1.00 0.84 H new ATOM 0 HG3 LYS A 37 -13.681 0.664 -0.862 1.00 0.84 H new ATOM 0 HD2 LYS A 37 -11.415 -0.140 -2.734 1.00 1.27 H new ATOM 0 HD3 LYS A 37 -13.077 0.120 -3.225 1.00 1.27 H new ATOM 0 HE2 LYS A 37 -11.234 2.204 -1.988 1.00 1.92 H new ATOM 0 HE3 LYS A 37 -11.690 2.109 -3.678 1.00 1.92 H new ATOM 0 HZ1 LYS A 37 -13.087 3.709 -2.728 1.00 2.59 H new ATOM 0 HZ2 LYS A 37 -14.067 2.330 -2.871 1.00 2.59 H new ATOM 0 HZ3 LYS A 37 -13.422 2.760 -1.361 1.00 2.59 H new ATOM 556 N VAL A 38 -9.799 -1.113 2.120 1.00 0.44 N ATOM 557 CA VAL A 38 -8.593 -1.040 2.941 1.00 0.42 C ATOM 558 C VAL A 38 -7.350 -1.284 2.096 1.00 0.33 C ATOM 559 O VAL A 38 -7.410 -1.962 1.072 1.00 0.29 O ATOM 560 CB VAL A 38 -8.634 -2.057 4.102 1.00 0.50 C ATOM 561 CG1 VAL A 38 -7.470 -1.853 5.067 1.00 1.00 C ATOM 562 CG2 VAL A 38 -9.952 -1.946 4.837 1.00 1.21 C ATOM 0 H VAL A 38 -9.859 -1.938 1.524 1.00 0.44 H new ATOM 0 HA VAL A 38 -8.552 -0.036 3.363 1.00 0.42 H new ATOM 0 HB VAL A 38 -8.540 -3.057 3.679 1.00 0.50 H new ATOM 0 HG11 VAL A 38 -7.531 -2.586 5.871 1.00 1.00 H new ATOM 0 HG12 VAL A 38 -6.528 -1.978 4.533 1.00 1.00 H new ATOM 0 HG13 VAL A 38 -7.518 -0.849 5.487 1.00 1.00 H new ATOM 0 HG21 VAL A 38 -9.974 -2.666 5.655 1.00 1.21 H new ATOM 0 HG22 VAL A 38 -10.061 -0.938 5.238 1.00 1.21 H new ATOM 0 HG23 VAL A 38 -10.771 -2.153 4.148 1.00 1.21 H new ATOM 572 N ILE A 39 -6.236 -0.703 2.520 1.00 0.33 N ATOM 573 CA ILE A 39 -4.968 -0.857 1.816 1.00 0.28 C ATOM 574 C ILE A 39 -3.794 -0.738 2.789 1.00 0.33 C ATOM 575 O ILE A 39 -3.834 0.063 3.719 1.00 0.55 O ATOM 576 CB ILE A 39 -4.827 0.189 0.682 1.00 0.32 C ATOM 577 CG1 ILE A 39 -5.760 -0.164 -0.479 1.00 0.31 C ATOM 578 CG2 ILE A 39 -3.388 0.286 0.202 1.00 0.36 C ATOM 579 CD1 ILE A 39 -5.791 0.878 -1.576 1.00 0.40 C ATOM 0 H ILE A 39 -6.184 -0.117 3.353 1.00 0.33 H new ATOM 0 HA ILE A 39 -4.956 -1.851 1.368 1.00 0.28 H new ATOM 0 HB ILE A 39 -5.112 1.164 1.078 1.00 0.32 H new ATOM 0 HG12 ILE A 39 -5.449 -1.118 -0.905 1.00 0.31 H new ATOM 0 HG13 ILE A 39 -6.770 -0.301 -0.092 1.00 0.31 H new ATOM 0 HG21 ILE A 39 -3.319 1.028 -0.594 1.00 0.36 H new ATOM 0 HG22 ILE A 39 -2.747 0.584 1.032 1.00 0.36 H new ATOM 0 HG23 ILE A 39 -3.065 -0.684 -0.177 1.00 0.36 H new ATOM 0 HD11 ILE A 39 -6.474 0.558 -2.363 1.00 0.40 H new ATOM 0 HD12 ILE A 39 -6.131 1.829 -1.165 1.00 0.40 H new ATOM 0 HD13 ILE A 39 -4.790 0.999 -1.991 1.00 0.40 H new ATOM 591 N GLU A 40 -2.760 -1.552 2.584 1.00 0.22 N ATOM 592 CA GLU A 40 -1.580 -1.523 3.451 1.00 0.24 C ATOM 593 C GLU A 40 -0.310 -1.197 2.666 1.00 0.26 C ATOM 594 O GLU A 40 0.127 -1.979 1.825 1.00 0.54 O ATOM 595 CB GLU A 40 -1.405 -2.869 4.162 1.00 0.28 C ATOM 596 CG GLU A 40 -0.284 -2.868 5.190 1.00 0.62 C ATOM 597 CD GLU A 40 -0.097 -4.220 5.850 1.00 1.31 C ATOM 598 OE1 GLU A 40 0.612 -5.070 5.272 1.00 2.21 O ATOM 599 OE2 GLU A 40 -0.660 -4.428 6.946 1.00 1.43 O ATOM 0 H GLU A 40 -2.714 -2.237 1.830 1.00 0.22 H new ATOM 0 HA GLU A 40 -1.740 -0.736 4.188 1.00 0.24 H new ATOM 0 HB2 GLU A 40 -2.340 -3.135 4.655 1.00 0.28 H new ATOM 0 HB3 GLU A 40 -1.206 -3.641 3.419 1.00 0.28 H new ATOM 0 HG2 GLU A 40 0.647 -2.572 4.707 1.00 0.62 H new ATOM 0 HG3 GLU A 40 -0.498 -2.121 5.955 1.00 0.62 H new ATOM 606 N LEU A 41 0.289 -0.046 2.961 1.00 0.19 N ATOM 607 CA LEU A 41 1.519 0.371 2.292 1.00 0.22 C ATOM 608 C LEU A 41 2.698 0.251 3.243 1.00 0.21 C ATOM 609 O LEU A 41 2.535 0.332 4.460 1.00 0.29 O ATOM 610 CB LEU A 41 1.418 1.815 1.787 1.00 0.34 C ATOM 611 CG LEU A 41 0.168 2.149 0.969 1.00 0.36 C ATOM 612 CD1 LEU A 41 0.365 3.441 0.192 1.00 1.06 C ATOM 613 CD2 LEU A 41 -0.182 1.013 0.019 1.00 1.30 C ATOM 0 H LEU A 41 -0.057 0.614 3.658 1.00 0.19 H new ATOM 0 HA LEU A 41 1.669 -0.285 1.435 1.00 0.22 H new ATOM 0 HB2 LEU A 41 1.456 2.484 2.647 1.00 0.34 H new ATOM 0 HB3 LEU A 41 2.296 2.029 1.177 1.00 0.34 H new ATOM 0 HG LEU A 41 -0.661 2.282 1.664 1.00 0.36 H new ATOM 0 HD11 LEU A 41 -0.535 3.661 -0.383 1.00 1.06 H new ATOM 0 HD12 LEU A 41 0.560 4.258 0.887 1.00 1.06 H new ATOM 0 HD13 LEU A 41 1.211 3.332 -0.486 1.00 1.06 H new ATOM 0 HD21 LEU A 41 -1.074 1.276 -0.550 1.00 1.30 H new ATOM 0 HD22 LEU A 41 0.648 0.843 -0.666 1.00 1.30 H new ATOM 0 HD23 LEU A 41 -0.372 0.105 0.592 1.00 1.30 H new ATOM 625 N GLY A 42 3.882 0.059 2.684 1.00 0.21 N ATOM 626 CA GLY A 42 5.067 -0.062 3.510 1.00 0.22 C ATOM 627 C GLY A 42 6.287 -0.488 2.726 1.00 0.20 C ATOM 628 O GLY A 42 6.416 -0.174 1.543 1.00 0.24 O ATOM 0 H GLY A 42 4.045 -0.015 1.680 1.00 0.21 H new ATOM 0 HA2 GLY A 42 5.267 0.895 3.993 1.00 0.22 H new ATOM 0 HA3 GLY A 42 4.879 -0.786 4.303 1.00 0.22 H new ATOM 632 N CYS A 43 7.187 -1.204 3.390 1.00 0.21 N ATOM 633 CA CYS A 43 8.407 -1.671 2.752 1.00 0.21 C ATOM 634 C CYS A 43 8.723 -3.104 3.164 1.00 0.17 C ATOM 635 O CYS A 43 8.169 -3.618 4.136 1.00 0.22 O ATOM 636 CB CYS A 43 9.575 -0.755 3.114 1.00 0.26 C ATOM 637 SG CYS A 43 10.844 -0.615 1.816 1.00 1.25 S ATOM 0 H CYS A 43 7.093 -1.473 4.370 1.00 0.21 H new ATOM 0 HA CYS A 43 8.256 -1.649 1.673 1.00 0.21 H new ATOM 0 HB2 CYS A 43 9.187 0.239 3.336 1.00 0.26 H new ATOM 0 HB3 CYS A 43 10.043 -1.125 4.026 1.00 0.26 H new ATOM 642 N ALA A 44 9.613 -3.743 2.414 1.00 0.19 N ATOM 643 CA ALA A 44 10.012 -5.111 2.688 1.00 0.19 C ATOM 644 C ALA A 44 11.285 -5.453 1.932 1.00 0.18 C ATOM 645 O ALA A 44 11.562 -4.882 0.875 1.00 0.20 O ATOM 646 CB ALA A 44 8.888 -6.063 2.318 1.00 0.23 C ATOM 0 H ALA A 44 10.074 -3.327 1.604 1.00 0.19 H new ATOM 0 HA ALA A 44 10.215 -5.215 3.754 1.00 0.19 H new ATOM 0 HB1 ALA A 44 9.196 -7.088 2.527 1.00 0.23 H new ATOM 0 HB2 ALA A 44 8.001 -5.824 2.904 1.00 0.23 H new ATOM 0 HB3 ALA A 44 8.660 -5.962 1.257 1.00 0.23 H new ATOM 652 N ALA A 45 12.065 -6.371 2.488 1.00 0.19 N ATOM 653 CA ALA A 45 13.310 -6.790 1.863 1.00 0.21 C ATOM 654 C ALA A 45 13.065 -7.242 0.430 1.00 0.20 C ATOM 655 O ALA A 45 13.960 -7.175 -0.415 1.00 0.22 O ATOM 656 CB ALA A 45 13.950 -7.911 2.665 1.00 0.24 C ATOM 0 H ALA A 45 11.857 -6.839 3.370 1.00 0.19 H new ATOM 0 HA ALA A 45 13.990 -5.938 1.845 1.00 0.21 H new ATOM 0 HB1 ALA A 45 14.881 -8.215 2.186 1.00 0.24 H new ATOM 0 HB2 ALA A 45 14.159 -7.562 3.676 1.00 0.24 H new ATOM 0 HB3 ALA A 45 13.270 -8.761 2.709 1.00 0.24 H new ATOM 662 N THR A 46 11.841 -7.688 0.166 1.00 0.19 N ATOM 663 CA THR A 46 11.464 -8.160 -1.163 1.00 0.21 C ATOM 664 C THR A 46 9.953 -8.102 -1.369 1.00 0.20 C ATOM 665 O THR A 46 9.183 -8.179 -0.412 1.00 0.22 O ATOM 666 CB THR A 46 11.936 -9.608 -1.397 1.00 0.24 C ATOM 667 OG1 THR A 46 11.834 -10.359 -0.182 1.00 0.25 O ATOM 668 CG2 THR A 46 13.368 -9.646 -1.909 1.00 0.31 C ATOM 0 H THR A 46 11.091 -7.733 0.856 1.00 0.19 H new ATOM 0 HA THR A 46 11.952 -7.497 -1.878 1.00 0.21 H new ATOM 0 HB THR A 46 11.292 -10.054 -2.155 1.00 0.24 H new ATOM 0 HG1 THR A 46 12.134 -11.278 -0.340 1.00 0.25 H new ATOM 0 HG21 THR A 46 13.672 -10.681 -2.064 1.00 0.31 H new ATOM 0 HG22 THR A 46 13.432 -9.104 -2.852 1.00 0.31 H new ATOM 0 HG23 THR A 46 14.028 -9.180 -1.178 1.00 0.31 H new ATOM 676 N CYS A 47 9.545 -7.956 -2.629 1.00 0.21 N ATOM 677 CA CYS A 47 8.131 -7.903 -2.994 1.00 0.24 C ATOM 678 C CYS A 47 7.324 -8.982 -2.266 1.00 0.25 C ATOM 679 O CYS A 47 7.555 -10.175 -2.465 1.00 0.32 O ATOM 680 CB CYS A 47 7.988 -8.086 -4.507 1.00 0.29 C ATOM 681 SG CYS A 47 6.269 -8.254 -5.078 1.00 0.32 S ATOM 0 H CYS A 47 10.182 -7.872 -3.421 1.00 0.21 H new ATOM 0 HA CYS A 47 7.739 -6.931 -2.696 1.00 0.24 H new ATOM 0 HB2 CYS A 47 8.444 -7.233 -5.010 1.00 0.29 H new ATOM 0 HB3 CYS A 47 8.548 -8.971 -4.809 1.00 0.29 H new ATOM 686 N PRO A 48 6.360 -8.580 -1.409 1.00 0.27 N ATOM 687 CA PRO A 48 5.520 -9.523 -0.661 1.00 0.33 C ATOM 688 C PRO A 48 4.585 -10.310 -1.571 1.00 0.36 C ATOM 689 O PRO A 48 4.384 -9.956 -2.733 1.00 0.36 O ATOM 690 CB PRO A 48 4.718 -8.620 0.276 1.00 0.38 C ATOM 691 CG PRO A 48 4.664 -7.321 -0.434 1.00 0.49 C ATOM 692 CD PRO A 48 6.003 -7.181 -1.100 1.00 0.35 C ATOM 0 HA PRO A 48 6.114 -10.275 -0.143 1.00 0.33 H new ATOM 0 HB2 PRO A 48 3.719 -9.018 0.455 1.00 0.38 H new ATOM 0 HB3 PRO A 48 5.202 -8.523 1.248 1.00 0.38 H new ATOM 0 HG2 PRO A 48 3.856 -7.305 -1.166 1.00 0.49 H new ATOM 0 HG3 PRO A 48 4.481 -6.500 0.260 1.00 0.49 H new ATOM 0 HD2 PRO A 48 5.945 -6.570 -2.000 1.00 0.35 H new ATOM 0 HD3 PRO A 48 6.735 -6.712 -0.443 1.00 0.35 H new ATOM 700 N THR A 49 4.016 -11.380 -1.031 1.00 0.42 N ATOM 701 CA THR A 49 3.105 -12.232 -1.787 1.00 0.49 C ATOM 702 C THR A 49 1.673 -12.097 -1.290 1.00 0.50 C ATOM 703 O THR A 49 1.428 -11.623 -0.180 1.00 0.54 O ATOM 704 CB THR A 49 3.520 -13.711 -1.707 1.00 0.63 C ATOM 705 OG1 THR A 49 3.886 -14.047 -0.364 1.00 0.69 O ATOM 706 CG2 THR A 49 4.681 -13.998 -2.645 1.00 0.68 C ATOM 0 H THR A 49 4.170 -11.680 -0.068 1.00 0.42 H new ATOM 0 HA THR A 49 3.159 -11.898 -2.823 1.00 0.49 H new ATOM 0 HB THR A 49 2.670 -14.321 -2.012 1.00 0.63 H new ATOM 0 HG1 THR A 49 4.147 -14.991 -0.322 1.00 0.69 H new ATOM 0 HG21 THR A 49 4.957 -15.050 -2.571 1.00 0.68 H new ATOM 0 HG22 THR A 49 4.386 -13.771 -3.669 1.00 0.68 H new ATOM 0 HG23 THR A 49 5.534 -13.379 -2.368 1.00 0.68 H new ATOM 714 N VAL A 50 0.733 -12.521 -2.125 1.00 0.54 N ATOM 715 CA VAL A 50 -0.684 -12.456 -1.785 1.00 0.58 C ATOM 716 C VAL A 50 -1.443 -13.658 -2.334 1.00 0.75 C ATOM 717 O VAL A 50 -0.853 -14.549 -2.945 1.00 0.84 O ATOM 718 CB VAL A 50 -1.335 -11.168 -2.323 1.00 0.50 C ATOM 719 CG1 VAL A 50 -0.953 -9.978 -1.459 1.00 0.42 C ATOM 720 CG2 VAL A 50 -0.938 -10.934 -3.773 1.00 0.57 C ATOM 0 H VAL A 50 0.926 -12.915 -3.046 1.00 0.54 H new ATOM 0 HA VAL A 50 -0.743 -12.459 -0.697 1.00 0.58 H new ATOM 0 HB VAL A 50 -2.418 -11.285 -2.282 1.00 0.50 H new ATOM 0 HG11 VAL A 50 -1.422 -9.076 -1.854 1.00 0.42 H new ATOM 0 HG12 VAL A 50 -1.293 -10.146 -0.437 1.00 0.42 H new ATOM 0 HG13 VAL A 50 0.130 -9.856 -1.466 1.00 0.42 H new ATOM 0 HG21 VAL A 50 -1.407 -10.020 -4.136 1.00 0.57 H new ATOM 0 HG22 VAL A 50 0.146 -10.838 -3.843 1.00 0.57 H new ATOM 0 HG23 VAL A 50 -1.267 -11.777 -4.381 1.00 0.57 H new ATOM 730 N GLU A 51 -2.755 -13.676 -2.114 1.00 0.81 N ATOM 731 CA GLU A 51 -3.592 -14.772 -2.587 1.00 0.98 C ATOM 732 C GLU A 51 -4.627 -14.287 -3.605 1.00 0.93 C ATOM 733 O GLU A 51 -4.280 -13.588 -4.559 1.00 0.92 O ATOM 734 CB GLU A 51 -4.266 -15.479 -1.407 1.00 1.09 C ATOM 735 CG GLU A 51 -4.970 -14.542 -0.442 1.00 0.99 C ATOM 736 CD GLU A 51 -5.447 -15.257 0.806 1.00 1.22 C ATOM 737 OE1 GLU A 51 -6.266 -16.191 0.679 1.00 1.39 O ATOM 738 OE2 GLU A 51 -5.005 -14.880 1.912 1.00 1.31 O ATOM 0 H GLU A 51 -3.260 -12.945 -1.612 1.00 0.81 H new ATOM 0 HA GLU A 51 -2.950 -15.491 -3.096 1.00 0.98 H new ATOM 0 HB2 GLU A 51 -4.990 -16.197 -1.793 1.00 1.09 H new ATOM 0 HB3 GLU A 51 -3.514 -16.048 -0.860 1.00 1.09 H new ATOM 0 HG2 GLU A 51 -4.292 -13.737 -0.160 1.00 0.99 H new ATOM 0 HG3 GLU A 51 -5.822 -14.081 -0.942 1.00 0.99 H new ATOM 745 N SER A 52 -5.895 -14.652 -3.408 1.00 0.98 N ATOM 746 CA SER A 52 -6.948 -14.270 -4.340 1.00 0.97 C ATOM 747 C SER A 52 -7.627 -12.951 -3.968 1.00 0.78 C ATOM 748 O SER A 52 -7.376 -11.922 -4.596 1.00 0.75 O ATOM 749 CB SER A 52 -7.996 -15.382 -4.432 1.00 1.11 C ATOM 750 OG SER A 52 -9.039 -15.027 -5.324 1.00 1.15 O ATOM 0 H SER A 52 -6.213 -15.209 -2.615 1.00 0.98 H new ATOM 0 HA SER A 52 -6.470 -14.121 -5.308 1.00 0.97 H new ATOM 0 HB2 SER A 52 -7.523 -16.305 -4.769 1.00 1.11 H new ATOM 0 HB3 SER A 52 -8.410 -15.579 -3.443 1.00 1.11 H new ATOM 0 HG SER A 52 -9.695 -15.754 -5.367 1.00 1.15 H new ATOM 756 N TYR A 53 -8.485 -12.988 -2.951 1.00 0.73 N ATOM 757 CA TYR A 53 -9.223 -11.798 -2.531 1.00 0.62 C ATOM 758 C TYR A 53 -8.305 -10.615 -2.239 1.00 0.57 C ATOM 759 O TYR A 53 -8.731 -9.463 -2.317 1.00 0.72 O ATOM 760 CB TYR A 53 -10.097 -12.102 -1.310 1.00 0.64 C ATOM 761 CG TYR A 53 -9.329 -12.558 -0.089 1.00 0.69 C ATOM 762 CD1 TYR A 53 -8.723 -11.637 0.756 1.00 0.66 C ATOM 763 CD2 TYR A 53 -9.200 -13.908 0.213 1.00 0.93 C ATOM 764 CE1 TYR A 53 -8.011 -12.048 1.865 1.00 0.77 C ATOM 765 CE2 TYR A 53 -8.491 -14.327 1.322 1.00 1.05 C ATOM 766 CZ TYR A 53 -7.938 -13.400 2.167 1.00 0.94 C ATOM 767 OH TYR A 53 -7.189 -13.805 3.249 1.00 1.10 O ATOM 0 H TYR A 53 -8.686 -13.825 -2.404 1.00 0.73 H new ATOM 0 HA TYR A 53 -9.862 -11.515 -3.367 1.00 0.62 H new ATOM 0 HB2 TYR A 53 -10.665 -11.208 -1.054 1.00 0.64 H new ATOM 0 HB3 TYR A 53 -10.819 -12.873 -1.578 1.00 0.64 H new ATOM 0 HD1 TYR A 53 -8.810 -10.582 0.542 1.00 0.66 H new ATOM 0 HD2 TYR A 53 -9.662 -14.642 -0.430 1.00 0.93 H new ATOM 0 HE1 TYR A 53 -7.515 -11.323 2.493 1.00 0.77 H new ATOM 0 HE2 TYR A 53 -8.373 -15.382 1.523 1.00 1.05 H new ATOM 0 HH TYR A 53 -6.324 -14.146 2.939 1.00 1.10 H new ATOM 777 N GLN A 54 -7.048 -10.891 -1.906 1.00 0.61 N ATOM 778 CA GLN A 54 -6.101 -9.820 -1.611 1.00 0.70 C ATOM 779 C GLN A 54 -5.104 -9.649 -2.755 1.00 0.66 C ATOM 780 O GLN A 54 -4.773 -10.609 -3.450 1.00 0.81 O ATOM 781 CB GLN A 54 -5.374 -10.100 -0.295 1.00 0.85 C ATOM 782 CG GLN A 54 -4.184 -11.031 -0.431 1.00 0.89 C ATOM 783 CD GLN A 54 -3.811 -11.690 0.880 1.00 1.62 C ATOM 784 OE1 GLN A 54 -2.635 -11.911 1.169 1.00 2.37 O ATOM 785 NE2 GLN A 54 -4.821 -12.026 1.672 1.00 1.90 N ATOM 0 H GLN A 54 -6.665 -11.833 -1.834 1.00 0.61 H new ATOM 0 HA GLN A 54 -6.656 -8.888 -1.506 1.00 0.70 H new ATOM 0 HB2 GLN A 54 -5.036 -9.155 0.129 1.00 0.85 H new ATOM 0 HB3 GLN A 54 -6.081 -10.532 0.413 1.00 0.85 H new ATOM 0 HG2 GLN A 54 -4.411 -11.800 -1.169 1.00 0.89 H new ATOM 0 HG3 GLN A 54 -3.329 -10.470 -0.808 1.00 0.89 H new ATOM 0 HE21 GLN A 54 -5.780 -11.822 1.390 1.00 1.90 H new ATOM 0 HE22 GLN A 54 -4.639 -12.488 2.563 1.00 1.90 H new ATOM 794 N ASP A 55 -4.628 -8.421 -2.942 1.00 0.50 N ATOM 795 CA ASP A 55 -3.678 -8.125 -4.013 1.00 0.46 C ATOM 796 C ASP A 55 -2.507 -7.293 -3.498 1.00 0.40 C ATOM 797 O ASP A 55 -2.598 -6.667 -2.441 1.00 0.38 O ATOM 798 CB ASP A 55 -4.382 -7.383 -5.152 1.00 0.49 C ATOM 799 CG ASP A 55 -4.082 -7.986 -6.512 1.00 0.70 C ATOM 800 OD1 ASP A 55 -3.068 -7.592 -7.126 1.00 0.84 O ATOM 801 OD2 ASP A 55 -4.861 -8.851 -6.963 1.00 0.90 O ATOM 0 H ASP A 55 -4.883 -7.617 -2.369 1.00 0.50 H new ATOM 0 HA ASP A 55 -3.286 -9.071 -4.386 1.00 0.46 H new ATOM 0 HB2 ASP A 55 -5.458 -7.399 -4.981 1.00 0.49 H new ATOM 0 HB3 ASP A 55 -4.073 -6.338 -5.146 1.00 0.49 H new ATOM 806 N ILE A 56 -1.406 -7.293 -4.248 1.00 0.38 N ATOM 807 CA ILE A 56 -0.223 -6.542 -3.861 1.00 0.34 C ATOM 808 C ILE A 56 0.503 -5.983 -5.085 1.00 0.33 C ATOM 809 O ILE A 56 0.468 -6.567 -6.169 1.00 0.36 O ATOM 810 CB ILE A 56 0.740 -7.441 -3.054 1.00 0.37 C ATOM 811 CG1 ILE A 56 1.139 -6.785 -1.734 1.00 0.62 C ATOM 812 CG2 ILE A 56 1.960 -7.826 -3.874 1.00 0.49 C ATOM 813 CD1 ILE A 56 1.979 -5.556 -1.896 1.00 0.55 C ATOM 0 H ILE A 56 -1.313 -7.805 -5.125 1.00 0.38 H new ATOM 0 HA ILE A 56 -0.547 -5.707 -3.240 1.00 0.34 H new ATOM 0 HB ILE A 56 0.205 -8.360 -2.814 1.00 0.37 H new ATOM 0 HG12 ILE A 56 0.236 -6.526 -1.181 1.00 0.62 H new ATOM 0 HG13 ILE A 56 1.685 -7.510 -1.130 1.00 0.62 H new ATOM 0 HG21 ILE A 56 2.616 -8.458 -3.276 1.00 0.49 H new ATOM 0 HG22 ILE A 56 1.643 -8.371 -4.763 1.00 0.49 H new ATOM 0 HG23 ILE A 56 2.497 -6.926 -4.172 1.00 0.49 H new ATOM 0 HD11 ILE A 56 2.221 -5.149 -0.914 1.00 0.55 H new ATOM 0 HD12 ILE A 56 2.900 -5.811 -2.420 1.00 0.55 H new ATOM 0 HD13 ILE A 56 1.428 -4.812 -2.472 1.00 0.55 H new ATOM 825 N LYS A 57 1.154 -4.845 -4.893 1.00 0.34 N ATOM 826 CA LYS A 57 1.921 -4.195 -5.951 1.00 0.36 C ATOM 827 C LYS A 57 3.248 -3.720 -5.383 1.00 0.33 C ATOM 828 O LYS A 57 3.287 -2.841 -4.526 1.00 0.53 O ATOM 829 CB LYS A 57 1.158 -3.015 -6.538 1.00 0.40 C ATOM 830 CG LYS A 57 -0.251 -3.365 -6.984 1.00 1.32 C ATOM 831 CD LYS A 57 -0.975 -2.154 -7.552 1.00 1.62 C ATOM 832 CE LYS A 57 -2.399 -2.497 -7.956 1.00 2.06 C ATOM 833 NZ LYS A 57 -3.139 -1.304 -8.452 1.00 2.48 N ATOM 0 H LYS A 57 1.167 -4.346 -4.004 1.00 0.34 H new ATOM 0 HA LYS A 57 2.093 -4.915 -6.751 1.00 0.36 H new ATOM 0 HB2 LYS A 57 1.108 -2.219 -5.795 1.00 0.40 H new ATOM 0 HB3 LYS A 57 1.713 -2.621 -7.390 1.00 0.40 H new ATOM 0 HG2 LYS A 57 -0.210 -4.152 -7.737 1.00 1.32 H new ATOM 0 HG3 LYS A 57 -0.813 -3.762 -6.139 1.00 1.32 H new ATOM 0 HD2 LYS A 57 -0.988 -1.355 -6.810 1.00 1.62 H new ATOM 0 HD3 LYS A 57 -0.431 -1.776 -8.418 1.00 1.62 H new ATOM 0 HE2 LYS A 57 -2.382 -3.262 -8.732 1.00 2.06 H new ATOM 0 HE3 LYS A 57 -2.926 -2.922 -7.102 1.00 2.06 H new ATOM 0 HZ1 LYS A 57 -4.106 -1.581 -8.717 1.00 2.48 H new ATOM 0 HZ2 LYS A 57 -3.178 -0.584 -7.703 1.00 2.48 H new ATOM 0 HZ3 LYS A 57 -2.651 -0.913 -9.283 1.00 2.48 H new ATOM 847 N CYS A 58 4.332 -4.293 -5.874 1.00 0.23 N ATOM 848 CA CYS A 58 5.657 -3.952 -5.372 1.00 0.21 C ATOM 849 C CYS A 58 6.443 -3.087 -6.349 1.00 0.17 C ATOM 850 O CYS A 58 6.415 -3.301 -7.561 1.00 0.29 O ATOM 851 CB CYS A 58 6.431 -5.230 -5.045 1.00 0.31 C ATOM 852 SG CYS A 58 5.379 -6.569 -4.400 1.00 1.04 S ATOM 0 H CYS A 58 4.325 -4.993 -6.616 1.00 0.23 H new ATOM 0 HA CYS A 58 5.524 -3.362 -4.465 1.00 0.21 H new ATOM 0 HB2 CYS A 58 6.939 -5.578 -5.944 1.00 0.31 H new ATOM 0 HB3 CYS A 58 7.204 -5.000 -4.312 1.00 0.31 H new ATOM 857 N CYS A 59 7.145 -2.107 -5.791 1.00 0.20 N ATOM 858 CA CYS A 59 7.965 -1.185 -6.566 1.00 0.22 C ATOM 859 C CYS A 59 9.134 -0.720 -5.712 1.00 0.18 C ATOM 860 O CYS A 59 9.118 -0.888 -4.496 1.00 0.30 O ATOM 861 CB CYS A 59 7.156 0.031 -7.017 1.00 0.38 C ATOM 862 SG CYS A 59 5.493 -0.346 -7.660 1.00 0.68 S ATOM 0 H CYS A 59 7.161 -1.930 -4.787 1.00 0.20 H new ATOM 0 HA CYS A 59 8.324 -1.706 -7.454 1.00 0.22 H new ATOM 0 HB2 CYS A 59 7.057 0.715 -6.174 1.00 0.38 H new ATOM 0 HB3 CYS A 59 7.718 0.556 -7.790 1.00 0.38 H new ATOM 867 N SER A 60 10.136 -0.125 -6.338 1.00 0.20 N ATOM 868 CA SER A 60 11.304 0.352 -5.606 1.00 0.21 C ATOM 869 C SER A 60 11.324 1.880 -5.538 1.00 0.16 C ATOM 870 O SER A 60 12.383 2.503 -5.619 1.00 0.22 O ATOM 871 CB SER A 60 12.582 -0.183 -6.257 1.00 0.31 C ATOM 872 OG SER A 60 13.740 0.381 -5.665 1.00 1.22 O ATOM 0 H SER A 60 10.167 0.040 -7.344 1.00 0.20 H new ATOM 0 HA SER A 60 11.249 -0.022 -4.583 1.00 0.21 H new ATOM 0 HB2 SER A 60 12.614 -1.268 -6.161 1.00 0.31 H new ATOM 0 HB3 SER A 60 12.570 0.042 -7.323 1.00 0.31 H new ATOM 0 HG SER A 60 13.740 1.351 -5.806 1.00 1.22 H new ATOM 878 N THR A 61 10.144 2.477 -5.377 1.00 0.17 N ATOM 879 CA THR A 61 10.023 3.930 -5.289 1.00 0.18 C ATOM 880 C THR A 61 8.608 4.351 -4.894 1.00 0.15 C ATOM 881 O THR A 61 7.628 3.765 -5.352 1.00 0.15 O ATOM 882 CB THR A 61 10.395 4.607 -6.622 1.00 0.24 C ATOM 883 OG1 THR A 61 10.266 6.028 -6.504 1.00 1.25 O ATOM 884 CG2 THR A 61 9.507 4.106 -7.752 1.00 1.07 C ATOM 0 H THR A 61 9.258 1.976 -5.305 1.00 0.17 H new ATOM 0 HA THR A 61 10.720 4.254 -4.516 1.00 0.18 H new ATOM 0 HB THR A 61 11.430 4.354 -6.854 1.00 0.24 H new ATOM 0 HG1 THR A 61 10.506 6.450 -7.355 1.00 1.25 H new ATOM 0 HG21 THR A 61 9.789 4.599 -8.682 1.00 1.07 H new ATOM 0 HG22 THR A 61 9.629 3.028 -7.860 1.00 1.07 H new ATOM 0 HG23 THR A 61 8.465 4.332 -7.524 1.00 1.07 H new ATOM 892 N ASP A 62 8.513 5.362 -4.029 1.00 0.17 N ATOM 893 CA ASP A 62 7.223 5.876 -3.578 1.00 0.18 C ATOM 894 C ASP A 62 6.345 6.281 -4.759 1.00 0.17 C ATOM 895 O ASP A 62 5.119 6.214 -4.682 1.00 0.18 O ATOM 896 CB ASP A 62 7.429 7.076 -2.651 1.00 0.23 C ATOM 897 CG ASP A 62 8.237 8.180 -3.304 1.00 0.25 C ATOM 898 OD1 ASP A 62 7.635 9.025 -3.999 1.00 0.28 O ATOM 899 OD2 ASP A 62 9.471 8.201 -3.119 1.00 0.29 O ATOM 0 H ASP A 62 9.318 5.841 -3.627 1.00 0.17 H new ATOM 0 HA ASP A 62 6.717 5.079 -3.033 1.00 0.18 H new ATOM 0 HB2 ASP A 62 6.458 7.470 -2.350 1.00 0.23 H new ATOM 0 HB3 ASP A 62 7.935 6.748 -1.743 1.00 0.23 H new ATOM 904 N ASP A 63 6.980 6.707 -5.847 1.00 0.22 N ATOM 905 CA ASP A 63 6.255 7.124 -7.043 1.00 0.27 C ATOM 906 C ASP A 63 5.387 5.989 -7.579 1.00 0.25 C ATOM 907 O ASP A 63 4.421 6.221 -8.305 1.00 0.32 O ATOM 908 CB ASP A 63 7.237 7.588 -8.121 1.00 0.36 C ATOM 909 CG ASP A 63 6.539 8.011 -9.399 1.00 1.08 C ATOM 910 OD1 ASP A 63 6.070 9.166 -9.465 1.00 1.39 O ATOM 911 OD2 ASP A 63 6.465 7.187 -10.336 1.00 1.76 O ATOM 0 H ASP A 63 7.995 6.773 -5.925 1.00 0.22 H new ATOM 0 HA ASP A 63 5.603 7.955 -6.773 1.00 0.27 H new ATOM 0 HB2 ASP A 63 7.824 8.423 -7.738 1.00 0.36 H new ATOM 0 HB3 ASP A 63 7.936 6.782 -8.342 1.00 0.36 H new ATOM 916 N CYS A 64 5.743 4.762 -7.213 1.00 0.25 N ATOM 917 CA CYS A 64 5.006 3.582 -7.649 1.00 0.28 C ATOM 918 C CYS A 64 4.325 2.899 -6.465 1.00 0.25 C ATOM 919 O CYS A 64 3.719 1.837 -6.612 1.00 0.31 O ATOM 920 CB CYS A 64 5.953 2.604 -8.351 1.00 0.32 C ATOM 921 SG CYS A 64 5.145 1.118 -9.038 1.00 0.41 S ATOM 0 H CYS A 64 6.542 4.559 -6.612 1.00 0.25 H new ATOM 0 HA CYS A 64 4.234 3.897 -8.351 1.00 0.28 H new ATOM 0 HB2 CYS A 64 6.463 3.130 -9.158 1.00 0.32 H new ATOM 0 HB3 CYS A 64 6.719 2.289 -7.642 1.00 0.32 H new ATOM 926 N ASN A 65 4.424 3.518 -5.289 1.00 0.24 N ATOM 927 CA ASN A 65 3.811 2.963 -4.085 1.00 0.24 C ATOM 928 C ASN A 65 2.950 4.002 -3.364 1.00 0.25 C ATOM 929 O ASN A 65 3.228 4.346 -2.212 1.00 0.35 O ATOM 930 CB ASN A 65 4.885 2.445 -3.129 1.00 0.25 C ATOM 931 CG ASN A 65 4.357 1.362 -2.210 1.00 0.67 C ATOM 932 OD1 ASN A 65 4.492 0.175 -2.502 1.00 1.59 O ATOM 933 ND2 ASN A 65 3.740 1.761 -1.100 1.00 0.46 N ATOM 0 H ASN A 65 4.919 4.398 -5.146 1.00 0.24 H new ATOM 0 HA ASN A 65 3.170 2.138 -4.397 1.00 0.24 H new ATOM 0 HB2 ASN A 65 5.724 2.054 -3.705 1.00 0.25 H new ATOM 0 HB3 ASN A 65 5.267 3.273 -2.531 1.00 0.25 H new ATOM 0 HD21 ASN A 65 3.357 1.071 -0.453 1.00 0.46 H new ATOM 0 HD22 ASN A 65 3.650 2.756 -0.896 1.00 0.46 H new ATOM 940 N PRO A 66 1.907 4.533 -4.041 1.00 0.25 N ATOM 941 CA PRO A 66 0.996 5.518 -3.469 1.00 0.29 C ATOM 942 C PRO A 66 -0.287 4.883 -2.938 1.00 0.31 C ATOM 943 O PRO A 66 -0.358 3.669 -2.753 1.00 0.64 O ATOM 944 CB PRO A 66 0.693 6.372 -4.690 1.00 0.34 C ATOM 945 CG PRO A 66 0.591 5.377 -5.797 1.00 0.46 C ATOM 946 CD PRO A 66 1.547 4.255 -5.447 1.00 0.30 C ATOM 0 HA PRO A 66 1.414 6.051 -2.615 1.00 0.29 H new ATOM 0 HB2 PRO A 66 -0.234 6.932 -4.568 1.00 0.34 H new ATOM 0 HB3 PRO A 66 1.483 7.100 -4.876 1.00 0.34 H new ATOM 0 HG2 PRO A 66 -0.429 5.004 -5.892 1.00 0.46 H new ATOM 0 HG3 PRO A 66 0.855 5.830 -6.753 1.00 0.46 H new ATOM 0 HD2 PRO A 66 1.076 3.278 -5.555 1.00 0.30 H new ATOM 0 HD3 PRO A 66 2.424 4.259 -6.094 1.00 0.30 H new ATOM 954 N HIS A 67 -1.297 5.716 -2.695 1.00 0.26 N ATOM 955 CA HIS A 67 -2.585 5.243 -2.206 1.00 0.30 C ATOM 956 C HIS A 67 -3.598 5.144 -3.349 1.00 0.39 C ATOM 957 O HIS A 67 -4.138 6.158 -3.791 1.00 0.56 O ATOM 958 CB HIS A 67 -3.119 6.187 -1.129 1.00 0.39 C ATOM 959 CG HIS A 67 -4.045 5.519 -0.165 1.00 0.44 C ATOM 960 ND1 HIS A 67 -5.405 5.741 -0.139 1.00 0.59 N ATOM 961 CD2 HIS A 67 -3.792 4.622 0.811 1.00 0.46 C ATOM 962 CE1 HIS A 67 -5.949 5.008 0.816 1.00 0.64 C ATOM 963 NE2 HIS A 67 -4.991 4.319 1.408 1.00 0.56 N ATOM 0 H HIS A 67 -1.245 6.726 -2.830 1.00 0.26 H new ATOM 0 HA HIS A 67 -2.441 4.251 -1.779 1.00 0.30 H new ATOM 0 HB2 HIS A 67 -2.279 6.613 -0.580 1.00 0.39 H new ATOM 0 HB3 HIS A 67 -3.640 7.016 -1.608 1.00 0.39 H new ATOM 0 HD1 HIS A 67 -5.912 6.372 -0.760 1.00 0.59 H new ATOM 0 HD2 HIS A 67 -2.826 4.217 1.074 1.00 0.46 H new ATOM 0 HE1 HIS A 67 -6.998 4.978 1.069 1.00 0.64 H new ATOM 972 N PRO A 68 -3.869 3.922 -3.851 1.00 0.43 N ATOM 973 CA PRO A 68 -4.822 3.705 -4.949 1.00 0.57 C ATOM 974 C PRO A 68 -6.249 4.078 -4.558 1.00 0.75 C ATOM 975 O PRO A 68 -7.069 4.404 -5.417 1.00 0.94 O ATOM 976 CB PRO A 68 -4.725 2.196 -5.212 1.00 0.71 C ATOM 977 CG PRO A 68 -3.425 1.790 -4.616 1.00 0.86 C ATOM 978 CD PRO A 68 -3.276 2.652 -3.405 1.00 0.53 C ATOM 0 HA PRO A 68 -4.589 4.322 -5.817 1.00 0.57 H new ATOM 0 HB2 PRO A 68 -5.556 1.660 -4.752 1.00 0.71 H new ATOM 0 HB3 PRO A 68 -4.756 1.978 -6.279 1.00 0.71 H new ATOM 0 HG2 PRO A 68 -3.424 0.733 -4.352 1.00 0.86 H new ATOM 0 HG3 PRO A 68 -2.603 1.945 -5.315 1.00 0.86 H new ATOM 0 HD2 PRO A 68 -3.801 2.238 -2.544 1.00 0.53 H new ATOM 0 HD3 PRO A 68 -2.232 2.770 -3.115 1.00 0.53 H new