USER MOD reduce.3.24.130724 H: found=0, std=0, add=429, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 429 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 24 THR OG1 : rot -4:sc= 1.22 USER MOD Set 1.2: A 65 ASN : amide:sc= -3.75! C(o=-2.5!,f=-3.9!) USER MOD Single : A 1 ILE N :NH3+ 154:sc= -0.0297 (180deg=-0.303) USER MOD Single : A 2 THR OG1 : rot 95:sc= 1.3 USER MOD Single : A 4 TYR OH : rot 96:sc= 0.582 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 THR OG1 : rot -107:sc= 0.33 USER MOD Single : A 11 THR OG1 : rot -72:sc= 0.258 USER MOD Single : A 12 SER OG : rot 180:sc= -1.12 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 GLN :FLIP amide:sc= -0.78 F(o=-1.5!,f=-0.78) USER MOD Single : A 20 ASN : amide:sc= -0.263 X(o=-0.26,f=-0.2) USER MOD Single : A 23 TYR OH : rot 43:sc= 0.173 USER MOD Single : A 25 LYS NZ :NH3+ -151:sc= -0.394 (180deg=-1.04) USER MOD Single : A 26 THR OG1 : rot 20:sc= -1.72! USER MOD Single : A 28 CYS SG : rot -44:sc= 0.17 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 53 TYR OH : rot -139:sc= 0.208 USER MOD Single : A 54 GLN :FLIP amide:sc= -19! C(o=-25!,f=-19!) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 SER OG : rot -51:sc= 1.17 USER MOD Single : A 61 THR OG1 : rot 180:sc= 0 USER MOD Single : A 67 HIS : no HD1:sc= 0 X(o=0,f=-0.0069) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 15.659 4.046 0.278 1.00 0.29 N ATOM 2 CA ILE A 1 14.368 3.978 -0.452 1.00 0.23 C ATOM 3 C ILE A 1 13.247 4.625 0.352 1.00 0.20 C ATOM 4 O ILE A 1 13.322 4.713 1.574 1.00 0.27 O ATOM 5 CB ILE A 1 13.975 2.520 -0.763 1.00 0.22 C ATOM 6 CG1 ILE A 1 12.676 2.476 -1.569 1.00 0.20 C ATOM 7 CG2 ILE A 1 13.830 1.723 0.523 1.00 0.28 C ATOM 8 CD1 ILE A 1 12.299 1.092 -2.046 1.00 0.19 C ATOM 0 H1 ILE A 1 16.274 3.267 -0.032 1.00 0.29 H new ATOM 0 H2 ILE A 1 16.123 4.955 0.078 1.00 0.29 H new ATOM 0 H3 ILE A 1 15.485 3.964 1.300 1.00 0.29 H new ATOM 0 HA ILE A 1 14.506 4.521 -1.387 1.00 0.23 H new ATOM 0 HB ILE A 1 14.767 2.069 -1.361 1.00 0.22 H new ATOM 0 HG12 ILE A 1 11.866 2.872 -0.956 1.00 0.20 H new ATOM 0 HG13 ILE A 1 12.773 3.134 -2.433 1.00 0.20 H new ATOM 0 HG21 ILE A 1 13.552 0.696 0.285 1.00 0.28 H new ATOM 0 HG22 ILE A 1 14.777 1.727 1.062 1.00 0.28 H new ATOM 0 HG23 ILE A 1 13.056 2.173 1.145 1.00 0.28 H new ATOM 0 HD11 ILE A 1 11.367 1.143 -2.609 1.00 0.19 H new ATOM 0 HD12 ILE A 1 13.089 0.700 -2.686 1.00 0.19 H new ATOM 0 HD13 ILE A 1 12.168 0.434 -1.187 1.00 0.19 H new ATOM 22 N THR A 2 12.212 5.073 -0.345 1.00 0.18 N ATOM 23 CA THR A 2 11.072 5.705 0.288 1.00 0.17 C ATOM 24 C THR A 2 9.766 5.118 -0.241 1.00 0.20 C ATOM 25 O THR A 2 9.715 4.613 -1.361 1.00 0.27 O ATOM 26 CB THR A 2 11.076 7.221 0.038 1.00 0.19 C ATOM 27 OG1 THR A 2 11.559 7.498 -1.281 1.00 0.26 O ATOM 28 CG2 THR A 2 11.935 7.940 1.064 1.00 0.19 C ATOM 0 H THR A 2 12.143 5.007 -1.361 1.00 0.18 H new ATOM 0 HA THR A 2 11.147 5.517 1.359 1.00 0.17 H new ATOM 0 HB THR A 2 10.053 7.585 0.133 1.00 0.19 H new ATOM 0 HG1 THR A 2 10.801 7.580 -1.896 1.00 0.26 H new ATOM 0 HG21 THR A 2 11.920 9.011 0.864 1.00 0.19 H new ATOM 0 HG22 THR A 2 11.542 7.752 2.063 1.00 0.19 H new ATOM 0 HG23 THR A 2 12.960 7.573 1.002 1.00 0.19 H new ATOM 36 N CYS A 3 8.715 5.181 0.570 1.00 0.16 N ATOM 37 CA CYS A 3 7.407 4.657 0.173 1.00 0.19 C ATOM 38 C CYS A 3 6.292 5.498 0.788 1.00 0.19 C ATOM 39 O CYS A 3 6.514 6.199 1.773 1.00 0.27 O ATOM 40 CB CYS A 3 7.254 3.197 0.609 1.00 0.24 C ATOM 41 SG CYS A 3 8.779 2.207 0.483 1.00 0.41 S ATOM 0 H CYS A 3 8.740 5.588 1.505 1.00 0.16 H new ATOM 0 HA CYS A 3 7.336 4.707 -0.914 1.00 0.19 H new ATOM 0 HB2 CYS A 3 6.905 3.174 1.641 1.00 0.24 H new ATOM 0 HB3 CYS A 3 6.480 2.728 0.001 1.00 0.24 H new ATOM 46 N TYR A 4 5.094 5.437 0.206 1.00 0.16 N ATOM 47 CA TYR A 4 3.970 6.203 0.729 1.00 0.18 C ATOM 48 C TYR A 4 3.174 5.408 1.754 1.00 0.23 C ATOM 49 O TYR A 4 2.813 4.257 1.517 1.00 0.26 O ATOM 50 CB TYR A 4 3.063 6.630 -0.414 1.00 0.20 C ATOM 51 CG TYR A 4 3.673 7.695 -1.298 1.00 0.20 C ATOM 52 CD1 TYR A 4 4.258 8.820 -0.742 1.00 0.31 C ATOM 53 CD2 TYR A 4 3.672 7.571 -2.683 1.00 0.33 C ATOM 54 CE1 TYR A 4 4.827 9.798 -1.537 1.00 0.36 C ATOM 55 CE2 TYR A 4 4.241 8.540 -3.486 1.00 0.35 C ATOM 56 CZ TYR A 4 4.769 9.656 -2.937 1.00 0.28 C ATOM 57 OH TYR A 4 5.387 10.620 -3.703 1.00 0.35 O ATOM 0 H TYR A 4 4.881 4.872 -0.616 1.00 0.16 H new ATOM 0 HA TYR A 4 4.370 7.084 1.231 1.00 0.18 H new ATOM 0 HB2 TYR A 4 2.822 5.758 -1.022 1.00 0.20 H new ATOM 0 HB3 TYR A 4 2.124 7.002 -0.004 1.00 0.20 H new ATOM 0 HD1 TYR A 4 4.270 8.936 0.332 1.00 0.31 H new ATOM 0 HD2 TYR A 4 3.219 6.703 -3.138 1.00 0.33 H new ATOM 0 HE1 TYR A 4 5.308 10.656 -1.092 1.00 0.36 H new ATOM 0 HE2 TYR A 4 4.264 8.405 -4.557 1.00 0.35 H new ATOM 0 HH TYR A 4 6.288 10.319 -3.943 1.00 0.35 H new ATOM 67 N LYS A 5 2.909 6.036 2.895 1.00 0.32 N ATOM 68 CA LYS A 5 2.144 5.399 3.962 1.00 0.40 C ATOM 69 C LYS A 5 0.671 5.285 3.576 1.00 0.49 C ATOM 70 O LYS A 5 0.221 5.916 2.626 1.00 0.86 O ATOM 71 CB LYS A 5 2.286 6.196 5.257 1.00 0.58 C ATOM 72 CG LYS A 5 3.730 6.443 5.657 1.00 0.92 C ATOM 73 CD LYS A 5 3.842 7.536 6.707 1.00 1.68 C ATOM 74 CE LYS A 5 3.286 7.085 8.049 1.00 2.11 C ATOM 75 NZ LYS A 5 3.370 8.162 9.074 1.00 2.69 N ATOM 0 H LYS A 5 3.213 6.987 3.105 1.00 0.32 H new ATOM 0 HA LYS A 5 2.539 4.395 4.117 1.00 0.40 H new ATOM 0 HB2 LYS A 5 1.779 7.154 5.143 1.00 0.58 H new ATOM 0 HB3 LYS A 5 1.780 5.662 6.061 1.00 0.58 H new ATOM 0 HG2 LYS A 5 4.164 5.521 6.044 1.00 0.92 H new ATOM 0 HG3 LYS A 5 4.309 6.723 4.777 1.00 0.92 H new ATOM 0 HD2 LYS A 5 4.887 7.823 6.824 1.00 1.68 H new ATOM 0 HD3 LYS A 5 3.304 8.422 6.369 1.00 1.68 H new ATOM 0 HE2 LYS A 5 2.247 6.780 7.927 1.00 2.11 H new ATOM 0 HE3 LYS A 5 3.837 6.210 8.395 1.00 2.11 H new ATOM 0 HZ1 LYS A 5 2.981 7.816 9.974 1.00 2.69 H new ATOM 0 HZ2 LYS A 5 4.364 8.436 9.209 1.00 2.69 H new ATOM 0 HZ3 LYS A 5 2.823 8.988 8.756 1.00 2.69 H new ATOM 89 N THR A 6 -0.067 4.469 4.319 1.00 0.46 N ATOM 90 CA THR A 6 -1.490 4.258 4.068 1.00 0.50 C ATOM 91 C THR A 6 -2.377 5.398 4.597 1.00 0.60 C ATOM 92 O THR A 6 -3.245 5.887 3.873 1.00 0.64 O ATOM 93 CB THR A 6 -1.961 2.931 4.695 1.00 0.57 C ATOM 94 OG1 THR A 6 -1.415 1.828 3.967 1.00 1.51 O ATOM 95 CG2 THR A 6 -3.478 2.828 4.712 1.00 1.08 C ATOM 0 H THR A 6 0.300 3.937 5.108 1.00 0.46 H new ATOM 0 HA THR A 6 -1.598 4.229 2.984 1.00 0.50 H new ATOM 0 HB THR A 6 -1.608 2.906 5.726 1.00 0.57 H new ATOM 0 HG1 THR A 6 -2.121 1.406 3.434 1.00 1.51 H new ATOM 0 HG21 THR A 6 -3.773 1.880 5.161 1.00 1.08 H new ATOM 0 HG22 THR A 6 -3.892 3.650 5.296 1.00 1.08 H new ATOM 0 HG23 THR A 6 -3.858 2.880 3.692 1.00 1.08 H new ATOM 103 N PRO A 7 -2.184 5.843 5.859 1.00 0.71 N ATOM 104 CA PRO A 7 -3.014 6.899 6.460 1.00 0.85 C ATOM 105 C PRO A 7 -3.112 8.169 5.619 1.00 0.81 C ATOM 106 O PRO A 7 -2.342 8.378 4.686 1.00 0.76 O ATOM 107 CB PRO A 7 -2.332 7.190 7.806 1.00 0.97 C ATOM 108 CG PRO A 7 -0.989 6.553 7.713 1.00 1.03 C ATOM 109 CD PRO A 7 -1.155 5.374 6.802 1.00 0.76 C ATOM 0 HA PRO A 7 -4.048 6.566 6.552 1.00 0.85 H new ATOM 0 HB2 PRO A 7 -2.247 8.263 7.980 1.00 0.97 H new ATOM 0 HB3 PRO A 7 -2.906 6.777 8.635 1.00 0.97 H new ATOM 0 HG2 PRO A 7 -0.252 7.252 7.317 1.00 1.03 H new ATOM 0 HG3 PRO A 7 -0.636 6.240 8.696 1.00 1.03 H new ATOM 0 HD2 PRO A 7 -0.225 5.119 6.294 1.00 0.76 H new ATOM 0 HD3 PRO A 7 -1.476 4.484 7.344 1.00 0.76 H new ATOM 117 N ILE A 8 -4.076 9.016 5.986 1.00 0.89 N ATOM 118 CA ILE A 8 -4.339 10.278 5.296 1.00 0.90 C ATOM 119 C ILE A 8 -3.063 11.038 4.921 1.00 0.81 C ATOM 120 O ILE A 8 -2.919 11.461 3.773 1.00 0.77 O ATOM 121 CB ILE A 8 -5.236 11.185 6.160 1.00 1.04 C ATOM 122 CG1 ILE A 8 -6.601 10.526 6.365 1.00 1.15 C ATOM 123 CG2 ILE A 8 -5.374 12.568 5.535 1.00 1.08 C ATOM 124 CD1 ILE A 8 -7.480 10.550 5.136 1.00 1.82 C ATOM 0 H ILE A 8 -4.699 8.843 6.775 1.00 0.89 H new ATOM 0 HA ILE A 8 -4.847 10.017 4.367 1.00 0.90 H new ATOM 0 HB ILE A 8 -4.769 11.316 7.136 1.00 1.04 H new ATOM 0 HG12 ILE A 8 -6.452 9.491 6.674 1.00 1.15 H new ATOM 0 HG13 ILE A 8 -7.119 11.030 7.181 1.00 1.15 H new ATOM 0 HG21 ILE A 8 -6.012 13.189 6.164 1.00 1.08 H new ATOM 0 HG22 ILE A 8 -4.390 13.028 5.449 1.00 1.08 H new ATOM 0 HG23 ILE A 8 -5.819 12.477 4.544 1.00 1.08 H new ATOM 0 HD11 ILE A 8 -8.430 10.065 5.359 1.00 1.82 H new ATOM 0 HD12 ILE A 8 -7.661 11.583 4.838 1.00 1.82 H new ATOM 0 HD13 ILE A 8 -6.984 10.020 4.323 1.00 1.82 H new ATOM 136 N PRO A 9 -2.131 11.252 5.873 1.00 0.81 N ATOM 137 CA PRO A 9 -0.879 11.972 5.599 1.00 0.75 C ATOM 138 C PRO A 9 0.087 11.183 4.724 1.00 0.61 C ATOM 139 O PRO A 9 1.293 11.195 4.966 1.00 0.56 O ATOM 140 CB PRO A 9 -0.278 12.169 6.989 1.00 0.84 C ATOM 141 CG PRO A 9 -0.809 11.027 7.774 1.00 0.89 C ATOM 142 CD PRO A 9 -2.216 10.842 7.290 1.00 0.90 C ATOM 0 HA PRO A 9 -1.064 12.895 5.050 1.00 0.75 H new ATOM 0 HB2 PRO A 9 0.812 12.160 6.958 1.00 0.84 H new ATOM 0 HB3 PRO A 9 -0.577 13.124 7.421 1.00 0.84 H new ATOM 0 HG2 PRO A 9 -0.215 10.127 7.613 1.00 0.89 H new ATOM 0 HG3 PRO A 9 -0.784 11.238 8.843 1.00 0.89 H new ATOM 0 HD2 PRO A 9 -2.547 9.808 7.393 1.00 0.90 H new ATOM 0 HD3 PRO A 9 -2.920 11.459 7.848 1.00 0.90 H new ATOM 150 N ILE A 10 -0.444 10.487 3.719 1.00 0.58 N ATOM 151 CA ILE A 10 0.381 9.716 2.805 1.00 0.46 C ATOM 152 C ILE A 10 1.627 10.501 2.424 1.00 0.36 C ATOM 153 O ILE A 10 1.574 11.430 1.617 1.00 0.40 O ATOM 154 CB ILE A 10 -0.394 9.323 1.528 1.00 0.52 C ATOM 155 CG1 ILE A 10 -1.343 8.165 1.829 1.00 0.68 C ATOM 156 CG2 ILE A 10 0.566 8.947 0.408 1.00 0.54 C ATOM 157 CD1 ILE A 10 -2.731 8.350 1.261 1.00 0.61 C ATOM 0 H ILE A 10 -1.444 10.445 3.522 1.00 0.58 H new ATOM 0 HA ILE A 10 0.670 8.801 3.322 1.00 0.46 H new ATOM 0 HB ILE A 10 -0.979 10.182 1.198 1.00 0.52 H new ATOM 0 HG12 ILE A 10 -0.917 7.245 1.429 1.00 0.68 H new ATOM 0 HG13 ILE A 10 -1.416 8.039 2.909 1.00 0.68 H new ATOM 0 HG21 ILE A 10 -0.002 8.674 -0.481 1.00 0.54 H new ATOM 0 HG22 ILE A 10 1.210 9.796 0.181 1.00 0.54 H new ATOM 0 HG23 ILE A 10 1.178 8.101 0.722 1.00 0.54 H new ATOM 0 HD11 ILE A 10 -3.346 7.487 1.516 1.00 0.61 H new ATOM 0 HD12 ILE A 10 -3.178 9.251 1.680 1.00 0.61 H new ATOM 0 HD13 ILE A 10 -2.671 8.445 0.177 1.00 0.61 H new ATOM 169 N THR A 11 2.742 10.126 3.028 1.00 0.30 N ATOM 170 CA THR A 11 4.005 10.790 2.770 1.00 0.27 C ATOM 171 C THR A 11 5.088 9.782 2.435 1.00 0.22 C ATOM 172 O THR A 11 4.945 8.585 2.697 1.00 0.24 O ATOM 173 CB THR A 11 4.458 11.632 3.976 1.00 0.33 C ATOM 174 OG1 THR A 11 4.290 10.886 5.188 1.00 0.38 O ATOM 175 CG2 THR A 11 3.669 12.929 4.056 1.00 0.39 C ATOM 0 H THR A 11 2.796 9.363 3.702 1.00 0.30 H new ATOM 0 HA THR A 11 3.847 11.452 1.918 1.00 0.27 H new ATOM 0 HB THR A 11 5.513 11.875 3.846 1.00 0.33 H new ATOM 0 HG1 THR A 11 3.335 10.812 5.397 1.00 0.38 H new ATOM 0 HG21 THR A 11 4.006 13.508 4.916 1.00 0.39 H new ATOM 0 HG22 THR A 11 3.826 13.507 3.145 1.00 0.39 H new ATOM 0 HG23 THR A 11 2.608 12.703 4.164 1.00 0.39 H new ATOM 183 N SER A 12 6.165 10.279 1.845 1.00 0.21 N ATOM 184 CA SER A 12 7.290 9.437 1.468 1.00 0.20 C ATOM 185 C SER A 12 8.321 9.399 2.589 1.00 0.25 C ATOM 186 O SER A 12 8.814 10.439 3.026 1.00 0.37 O ATOM 187 CB SER A 12 7.924 9.955 0.177 1.00 0.26 C ATOM 188 OG SER A 12 9.310 9.668 0.134 1.00 0.58 O ATOM 0 H SER A 12 6.283 11.266 1.616 1.00 0.21 H new ATOM 0 HA SER A 12 6.929 8.423 1.297 1.00 0.20 H new ATOM 0 HB2 SER A 12 7.429 9.501 -0.681 1.00 0.26 H new ATOM 0 HB3 SER A 12 7.771 11.031 0.100 1.00 0.26 H new ATOM 0 HG SER A 12 9.689 10.009 -0.703 1.00 0.58 H new ATOM 194 N GLU A 13 8.643 8.196 3.050 1.00 0.19 N ATOM 195 CA GLU A 13 9.609 8.032 4.134 1.00 0.26 C ATOM 196 C GLU A 13 10.512 6.835 3.888 1.00 0.19 C ATOM 197 O GLU A 13 10.144 5.903 3.174 1.00 0.16 O ATOM 198 CB GLU A 13 8.897 7.877 5.479 1.00 0.36 C ATOM 199 CG GLU A 13 8.238 6.520 5.681 1.00 1.32 C ATOM 200 CD GLU A 13 7.241 6.185 4.591 1.00 1.92 C ATOM 201 OE1 GLU A 13 6.391 7.044 4.282 1.00 2.36 O ATOM 202 OE2 GLU A 13 7.311 5.062 4.047 1.00 2.55 O ATOM 0 H GLU A 13 8.253 7.323 2.694 1.00 0.19 H new ATOM 0 HA GLU A 13 10.225 8.931 4.162 1.00 0.26 H new ATOM 0 HB2 GLU A 13 9.617 8.042 6.280 1.00 0.36 H new ATOM 0 HB3 GLU A 13 8.138 8.654 5.568 1.00 0.36 H new ATOM 0 HG2 GLU A 13 9.007 5.749 5.713 1.00 1.32 H new ATOM 0 HG3 GLU A 13 7.732 6.507 6.647 1.00 1.32 H new ATOM 209 N THR A 14 11.690 6.862 4.498 1.00 0.23 N ATOM 210 CA THR A 14 12.654 5.787 4.334 1.00 0.20 C ATOM 211 C THR A 14 12.337 4.606 5.243 1.00 0.21 C ATOM 212 O THR A 14 11.791 4.776 6.334 1.00 0.24 O ATOM 213 CB THR A 14 14.087 6.271 4.610 1.00 0.23 C ATOM 214 OG1 THR A 14 14.331 7.499 3.914 1.00 0.29 O ATOM 215 CG2 THR A 14 15.098 5.226 4.169 1.00 0.25 C ATOM 0 H THR A 14 11.999 7.617 5.110 1.00 0.23 H new ATOM 0 HA THR A 14 12.583 5.461 3.296 1.00 0.20 H new ATOM 0 HB THR A 14 14.195 6.434 5.682 1.00 0.23 H new ATOM 0 HG1 THR A 14 15.245 7.802 4.096 1.00 0.29 H new ATOM 0 HG21 THR A 14 16.106 5.587 4.372 1.00 0.25 H new ATOM 0 HG22 THR A 14 14.926 4.300 4.717 1.00 0.25 H new ATOM 0 HG23 THR A 14 14.988 5.041 3.101 1.00 0.25 H new ATOM 223 N CYS A 15 12.683 3.408 4.781 1.00 0.23 N ATOM 224 CA CYS A 15 12.434 2.190 5.540 1.00 0.29 C ATOM 225 C CYS A 15 13.605 1.846 6.448 1.00 0.28 C ATOM 226 O CYS A 15 14.588 2.582 6.540 1.00 0.29 O ATOM 227 CB CYS A 15 12.170 1.014 4.598 1.00 0.35 C ATOM 228 SG CYS A 15 11.633 -0.509 5.446 1.00 0.81 S ATOM 0 H CYS A 15 13.138 3.256 3.881 1.00 0.23 H new ATOM 0 HA CYS A 15 11.555 2.372 6.158 1.00 0.29 H new ATOM 0 HB2 CYS A 15 11.407 1.304 3.876 1.00 0.35 H new ATOM 0 HB3 CYS A 15 13.078 0.803 4.034 1.00 0.35 H new ATOM 233 N ALA A 16 13.471 0.710 7.114 1.00 0.34 N ATOM 234 CA ALA A 16 14.492 0.206 8.020 1.00 0.36 C ATOM 235 C ALA A 16 15.664 -0.379 7.234 1.00 0.32 C ATOM 236 O ALA A 16 15.511 -0.748 6.069 1.00 0.29 O ATOM 237 CB ALA A 16 13.887 -0.855 8.928 1.00 0.39 C ATOM 0 H ALA A 16 12.649 0.110 7.042 1.00 0.34 H new ATOM 0 HA ALA A 16 14.865 1.031 8.627 1.00 0.36 H new ATOM 0 HB1 ALA A 16 14.652 -1.232 9.607 1.00 0.39 H new ATOM 0 HB2 ALA A 16 13.073 -0.418 9.506 1.00 0.39 H new ATOM 0 HB3 ALA A 16 13.502 -1.676 8.323 1.00 0.39 H new ATOM 243 N PRO A 17 16.856 -0.473 7.855 1.00 0.38 N ATOM 244 CA PRO A 17 18.041 -1.027 7.193 1.00 0.40 C ATOM 245 C PRO A 17 17.848 -2.487 6.803 1.00 0.35 C ATOM 246 O PRO A 17 17.496 -3.322 7.636 1.00 0.36 O ATOM 247 CB PRO A 17 19.147 -0.894 8.247 1.00 0.50 C ATOM 248 CG PRO A 17 18.430 -0.763 9.546 1.00 0.61 C ATOM 249 CD PRO A 17 17.145 -0.050 9.237 1.00 0.47 C ATOM 0 HA PRO A 17 18.266 -0.506 6.262 1.00 0.40 H new ATOM 0 HB2 PRO A 17 19.802 -1.766 8.244 1.00 0.50 H new ATOM 0 HB3 PRO A 17 19.774 -0.024 8.053 1.00 0.50 H new ATOM 0 HG2 PRO A 17 18.238 -1.741 9.986 1.00 0.61 H new ATOM 0 HG3 PRO A 17 19.025 -0.201 10.266 1.00 0.61 H new ATOM 0 HD2 PRO A 17 16.348 -0.339 9.923 1.00 0.47 H new ATOM 0 HD3 PRO A 17 17.255 1.032 9.313 1.00 0.47 H new ATOM 257 N GLY A 18 18.081 -2.786 5.530 1.00 0.36 N ATOM 258 CA GLY A 18 17.920 -4.142 5.042 1.00 0.35 C ATOM 259 C GLY A 18 16.823 -4.248 4.001 1.00 0.32 C ATOM 260 O GLY A 18 16.860 -5.123 3.136 1.00 0.34 O ATOM 0 H GLY A 18 18.379 -2.111 4.826 1.00 0.36 H new ATOM 0 HA2 GLY A 18 18.861 -4.486 4.613 1.00 0.35 H new ATOM 0 HA3 GLY A 18 17.691 -4.803 5.878 1.00 0.35 H new ATOM 264 N GLN A 19 15.845 -3.352 4.089 1.00 0.28 N ATOM 265 CA GLN A 19 14.730 -3.336 3.147 1.00 0.26 C ATOM 266 C GLN A 19 14.979 -2.299 2.058 1.00 0.20 C ATOM 267 O GLN A 19 15.496 -1.216 2.331 1.00 0.41 O ATOM 268 CB GLN A 19 13.417 -3.038 3.877 1.00 0.40 C ATOM 269 CG GLN A 19 13.485 -3.293 5.377 1.00 0.48 C ATOM 270 CD GLN A 19 12.199 -3.865 5.942 1.00 0.59 C ATOM 271 OE1 GLN A 19 11.069 -3.398 5.429 1.00 1.44 O flip ATOM 272 NE2 GLN A 19 12.221 -4.702 6.844 1.00 0.53 N flip ATOM 0 H GLN A 19 15.802 -2.626 4.804 1.00 0.28 H new ATOM 0 HA GLN A 19 14.650 -4.319 2.683 1.00 0.26 H new ATOM 0 HB2 GLN A 19 13.143 -1.997 3.705 1.00 0.40 H new ATOM 0 HB3 GLN A 19 12.624 -3.651 3.448 1.00 0.40 H new ATOM 0 HG2 GLN A 19 14.304 -3.981 5.586 1.00 0.48 H new ATOM 0 HG3 GLN A 19 13.715 -2.358 5.888 1.00 0.48 H new ATOM 0 HE21 GLN A 19 13.113 -5.034 7.210 1.00 0.53 H new ATOM 0 HE22 GLN A 19 11.347 -5.063 7.226 1.00 0.53 H new ATOM 281 N ASN A 20 14.609 -2.632 0.827 1.00 0.19 N ATOM 282 CA ASN A 20 14.819 -1.729 -0.297 1.00 0.21 C ATOM 283 C ASN A 20 13.655 -1.772 -1.284 1.00 0.17 C ATOM 284 O ASN A 20 13.833 -1.505 -2.473 1.00 0.21 O ATOM 285 CB ASN A 20 16.115 -2.093 -1.019 1.00 0.36 C ATOM 286 CG ASN A 20 17.334 -1.959 -0.129 1.00 1.26 C ATOM 287 OD1 ASN A 20 17.960 -0.900 -0.068 1.00 2.05 O ATOM 288 ND2 ASN A 20 17.679 -3.036 0.568 1.00 2.02 N ATOM 0 H ASN A 20 14.164 -3.517 0.583 1.00 0.19 H new ATOM 0 HA ASN A 20 14.885 -0.716 0.100 1.00 0.21 H new ATOM 0 HB2 ASN A 20 16.048 -3.118 -1.385 1.00 0.36 H new ATOM 0 HB3 ASN A 20 16.234 -1.450 -1.891 1.00 0.36 H new ATOM 0 HD21 ASN A 20 18.491 -3.006 1.184 1.00 2.02 H new ATOM 0 HD22 ASN A 20 17.132 -3.893 0.487 1.00 2.02 H new ATOM 295 N LEU A 21 12.464 -2.104 -0.795 1.00 0.18 N ATOM 296 CA LEU A 21 11.290 -2.168 -1.653 1.00 0.18 C ATOM 297 C LEU A 21 10.048 -1.641 -0.944 1.00 0.21 C ATOM 298 O LEU A 21 10.022 -1.502 0.276 1.00 0.39 O ATOM 299 CB LEU A 21 11.055 -3.604 -2.120 1.00 0.21 C ATOM 300 CG LEU A 21 10.215 -3.733 -3.388 1.00 0.70 C ATOM 301 CD1 LEU A 21 10.943 -3.124 -4.570 1.00 1.20 C ATOM 302 CD2 LEU A 21 9.884 -5.189 -3.664 1.00 1.31 C ATOM 0 H LEU A 21 12.289 -2.331 0.184 1.00 0.18 H new ATOM 0 HA LEU A 21 11.477 -1.533 -2.519 1.00 0.18 H new ATOM 0 HB2 LEU A 21 12.021 -4.079 -2.291 1.00 0.21 H new ATOM 0 HB3 LEU A 21 10.565 -4.157 -1.318 1.00 0.21 H new ATOM 0 HG LEU A 21 9.282 -3.190 -3.238 1.00 0.70 H new ATOM 0 HD11 LEU A 21 10.330 -3.224 -5.466 1.00 1.20 H new ATOM 0 HD12 LEU A 21 11.132 -2.068 -4.376 1.00 1.20 H new ATOM 0 HD13 LEU A 21 11.891 -3.641 -4.719 1.00 1.20 H new ATOM 0 HD21 LEU A 21 9.285 -5.260 -4.572 1.00 1.31 H new ATOM 0 HD22 LEU A 21 10.807 -5.754 -3.793 1.00 1.31 H new ATOM 0 HD23 LEU A 21 9.322 -5.600 -2.825 1.00 1.31 H new ATOM 314 N CYS A 22 9.028 -1.340 -1.737 1.00 0.20 N ATOM 315 CA CYS A 22 7.756 -0.838 -1.226 1.00 0.21 C ATOM 316 C CYS A 22 6.633 -1.763 -1.675 1.00 0.20 C ATOM 317 O CYS A 22 6.837 -2.599 -2.557 1.00 0.31 O ATOM 318 CB CYS A 22 7.497 0.582 -1.736 1.00 0.24 C ATOM 319 SG CYS A 22 8.890 1.729 -1.486 1.00 0.35 S ATOM 0 H CYS A 22 9.057 -1.436 -2.752 1.00 0.20 H new ATOM 0 HA CYS A 22 7.795 -0.811 -0.137 1.00 0.21 H new ATOM 0 HB2 CYS A 22 7.264 0.537 -2.800 1.00 0.24 H new ATOM 0 HB3 CYS A 22 6.616 0.982 -1.233 1.00 0.24 H new ATOM 324 N TYR A 23 5.443 -1.614 -1.094 1.00 0.21 N ATOM 325 CA TYR A 23 4.334 -2.485 -1.472 1.00 0.20 C ATOM 326 C TYR A 23 2.975 -1.845 -1.232 1.00 0.19 C ATOM 327 O TYR A 23 2.795 -1.040 -0.313 1.00 0.20 O ATOM 328 CB TYR A 23 4.414 -3.827 -0.735 1.00 0.22 C ATOM 329 CG TYR A 23 4.081 -3.755 0.741 1.00 0.21 C ATOM 330 CD1 TYR A 23 2.764 -3.790 1.177 1.00 0.22 C ATOM 331 CD2 TYR A 23 5.086 -3.641 1.698 1.00 0.22 C ATOM 332 CE1 TYR A 23 2.455 -3.715 2.521 1.00 0.23 C ATOM 333 CE2 TYR A 23 4.787 -3.568 3.041 1.00 0.23 C ATOM 334 CZ TYR A 23 3.472 -3.639 3.453 1.00 0.23 C ATOM 335 OH TYR A 23 3.166 -3.531 4.790 1.00 0.25 O ATOM 0 H TYR A 23 5.226 -0.919 -0.380 1.00 0.21 H new ATOM 0 HA TYR A 23 4.431 -2.655 -2.544 1.00 0.20 H new ATOM 0 HB2 TYR A 23 3.734 -4.531 -1.214 1.00 0.22 H new ATOM 0 HB3 TYR A 23 5.421 -4.230 -0.848 1.00 0.22 H new ATOM 0 HD1 TYR A 23 1.967 -3.877 0.453 1.00 0.22 H new ATOM 0 HD2 TYR A 23 6.118 -3.609 1.382 1.00 0.22 H new ATOM 0 HE1 TYR A 23 1.424 -3.716 2.842 1.00 0.23 H new ATOM 0 HE2 TYR A 23 5.578 -3.456 3.768 1.00 0.23 H new ATOM 0 HH TYR A 23 2.435 -4.146 5.009 1.00 0.25 H new ATOM 345 N THR A 24 2.021 -2.240 -2.073 1.00 0.18 N ATOM 346 CA THR A 24 0.650 -1.755 -1.995 1.00 0.18 C ATOM 347 C THR A 24 -0.318 -2.929 -1.877 1.00 0.16 C ATOM 348 O THR A 24 -0.608 -3.612 -2.860 1.00 0.18 O ATOM 349 CB THR A 24 0.270 -0.915 -3.229 1.00 0.22 C ATOM 350 OG1 THR A 24 1.139 0.217 -3.343 1.00 0.26 O ATOM 351 CG2 THR A 24 -1.173 -0.442 -3.137 1.00 0.25 C ATOM 0 H THR A 24 2.180 -2.907 -2.828 1.00 0.18 H new ATOM 0 HA THR A 24 0.581 -1.121 -1.111 1.00 0.18 H new ATOM 0 HB THR A 24 0.377 -1.544 -4.113 1.00 0.22 H new ATOM 0 HG1 THR A 24 1.746 0.243 -2.574 1.00 0.26 H new ATOM 0 HG21 THR A 24 -1.419 0.149 -4.019 1.00 0.25 H new ATOM 0 HG22 THR A 24 -1.836 -1.305 -3.082 1.00 0.25 H new ATOM 0 HG23 THR A 24 -1.299 0.170 -2.244 1.00 0.25 H new ATOM 359 N LYS A 25 -0.813 -3.150 -0.670 1.00 0.16 N ATOM 360 CA LYS A 25 -1.735 -4.240 -0.389 1.00 0.17 C ATOM 361 C LYS A 25 -3.184 -3.773 -0.467 1.00 0.16 C ATOM 362 O LYS A 25 -3.616 -2.951 0.336 1.00 0.19 O ATOM 363 CB LYS A 25 -1.452 -4.773 1.013 1.00 0.23 C ATOM 364 CG LYS A 25 -1.978 -6.171 1.266 1.00 0.35 C ATOM 365 CD LYS A 25 -0.880 -7.200 1.087 1.00 0.60 C ATOM 366 CE LYS A 25 -1.109 -8.419 1.967 1.00 0.69 C ATOM 367 NZ LYS A 25 0.007 -9.399 1.857 1.00 0.75 N ATOM 0 H LYS A 25 -0.587 -2.578 0.144 1.00 0.16 H new ATOM 0 HA LYS A 25 -1.590 -5.021 -1.135 1.00 0.17 H new ATOM 0 HB2 LYS A 25 -0.375 -4.767 1.181 1.00 0.23 H new ATOM 0 HB3 LYS A 25 -1.892 -4.094 1.743 1.00 0.23 H new ATOM 0 HG2 LYS A 25 -2.381 -6.235 2.277 1.00 0.35 H new ATOM 0 HG3 LYS A 25 -2.798 -6.385 0.581 1.00 0.35 H new ATOM 0 HD2 LYS A 25 -0.835 -7.508 0.042 1.00 0.60 H new ATOM 0 HD3 LYS A 25 0.083 -6.751 1.329 1.00 0.60 H new ATOM 0 HE2 LYS A 25 -1.214 -8.103 3.005 1.00 0.69 H new ATOM 0 HE3 LYS A 25 -2.045 -8.901 1.684 1.00 0.69 H new ATOM 0 HZ1 LYS A 25 -0.355 -10.358 2.033 1.00 0.75 H new ATOM 0 HZ2 LYS A 25 0.417 -9.353 0.902 1.00 0.75 H new ATOM 0 HZ3 LYS A 25 0.740 -9.171 2.559 1.00 0.75 H new ATOM 381 N THR A 26 -3.932 -4.297 -1.432 1.00 0.18 N ATOM 382 CA THR A 26 -5.336 -3.932 -1.584 1.00 0.21 C ATOM 383 C THR A 26 -6.231 -5.088 -1.160 1.00 0.24 C ATOM 384 O THR A 26 -6.063 -6.217 -1.622 1.00 0.28 O ATOM 385 CB THR A 26 -5.674 -3.532 -3.031 1.00 0.26 C ATOM 386 OG1 THR A 26 -5.575 -4.671 -3.889 1.00 0.35 O ATOM 387 CG2 THR A 26 -4.740 -2.436 -3.523 1.00 0.31 C ATOM 0 H THR A 26 -3.592 -4.972 -2.117 1.00 0.18 H new ATOM 0 HA THR A 26 -5.514 -3.069 -0.942 1.00 0.21 H new ATOM 0 HB THR A 26 -6.695 -3.151 -3.050 1.00 0.26 H new ATOM 0 HG1 THR A 26 -5.629 -5.490 -3.353 1.00 0.35 H new ATOM 0 HG21 THR A 26 -4.999 -2.170 -4.548 1.00 0.31 H new ATOM 0 HG22 THR A 26 -4.841 -1.558 -2.884 1.00 0.31 H new ATOM 0 HG23 THR A 26 -3.711 -2.793 -3.490 1.00 0.31 H new ATOM 395 N TRP A 27 -7.182 -4.803 -0.279 1.00 0.25 N ATOM 396 CA TRP A 27 -8.089 -5.833 0.223 1.00 0.31 C ATOM 397 C TRP A 27 -9.379 -5.214 0.768 1.00 0.37 C ATOM 398 O TRP A 27 -9.485 -3.996 0.929 1.00 0.38 O ATOM 399 CB TRP A 27 -7.395 -6.648 1.328 1.00 0.32 C ATOM 400 CG TRP A 27 -6.674 -5.777 2.317 1.00 0.30 C ATOM 401 CD1 TRP A 27 -6.998 -4.499 2.629 1.00 0.31 C ATOM 402 CD2 TRP A 27 -5.525 -6.098 3.117 1.00 0.32 C ATOM 403 NE1 TRP A 27 -6.134 -3.993 3.553 1.00 0.32 N ATOM 404 CE2 TRP A 27 -5.222 -4.951 3.878 1.00 0.32 C ATOM 405 CE3 TRP A 27 -4.723 -7.229 3.271 1.00 0.35 C ATOM 406 CZ2 TRP A 27 -4.160 -4.901 4.771 1.00 0.36 C ATOM 407 CZ3 TRP A 27 -3.665 -7.172 4.163 1.00 0.39 C ATOM 408 CH2 TRP A 27 -3.395 -6.018 4.900 1.00 0.39 C ATOM 0 H TRP A 27 -7.347 -3.872 0.103 1.00 0.25 H new ATOM 0 HA TRP A 27 -8.349 -6.491 -0.606 1.00 0.31 H new ATOM 0 HB2 TRP A 27 -8.137 -7.250 1.852 1.00 0.32 H new ATOM 0 HB3 TRP A 27 -6.686 -7.340 0.874 1.00 0.32 H new ATOM 0 HD1 TRP A 27 -7.828 -3.955 2.203 1.00 0.31 H new ATOM 0 HE1 TRP A 27 -6.165 -3.049 3.939 1.00 0.32 H new ATOM 0 HE3 TRP A 27 -4.923 -8.128 2.708 1.00 0.35 H new ATOM 0 HZ2 TRP A 27 -3.949 -4.009 5.342 1.00 0.36 H new ATOM 0 HZ3 TRP A 27 -3.035 -8.040 4.291 1.00 0.39 H new ATOM 0 HH2 TRP A 27 -2.562 -6.012 5.587 1.00 0.39 H new ATOM 419 N CYS A 28 -10.354 -6.068 1.035 1.00 0.45 N ATOM 420 CA CYS A 28 -11.642 -5.637 1.570 1.00 0.54 C ATOM 421 C CYS A 28 -12.411 -6.825 2.143 1.00 0.62 C ATOM 422 O CYS A 28 -12.804 -7.731 1.406 1.00 0.64 O ATOM 423 CB CYS A 28 -12.456 -4.943 0.472 1.00 0.59 C ATOM 424 SG CYS A 28 -14.246 -5.300 0.499 1.00 1.31 S ATOM 0 H CYS A 28 -10.279 -7.075 0.889 1.00 0.45 H new ATOM 0 HA CYS A 28 -11.468 -4.927 2.379 1.00 0.54 H new ATOM 0 HB2 CYS A 28 -12.314 -3.866 0.561 1.00 0.59 H new ATOM 0 HB3 CYS A 28 -12.056 -5.238 -0.498 1.00 0.59 H new ATOM 0 HG CYS A 28 -14.432 -6.571 0.697 1.00 1.31 H new ATOM 534 N LYS A 37 -13.121 -0.274 2.419 1.00 0.68 N ATOM 535 CA LYS A 37 -11.963 -0.852 1.758 1.00 0.57 C ATOM 536 C LYS A 37 -10.669 -0.397 2.422 1.00 0.52 C ATOM 537 O LYS A 37 -10.476 0.789 2.689 1.00 0.60 O ATOM 538 CB LYS A 37 -11.959 -0.468 0.279 1.00 0.62 C ATOM 539 CG LYS A 37 -13.270 -0.768 -0.430 1.00 0.84 C ATOM 540 CD LYS A 37 -13.181 -0.475 -1.920 1.00 1.27 C ATOM 541 CE LYS A 37 -12.323 -1.503 -2.642 1.00 1.92 C ATOM 542 NZ LYS A 37 -12.197 -1.203 -4.095 1.00 2.59 N ATOM 0 HA LYS A 37 -12.026 -1.937 1.847 1.00 0.57 H new ATOM 0 HB2 LYS A 37 -11.742 0.596 0.189 1.00 0.62 H new ATOM 0 HB3 LYS A 37 -11.153 -1.002 -0.224 1.00 0.62 H new ATOM 0 HG2 LYS A 37 -13.534 -1.815 -0.280 1.00 0.84 H new ATOM 0 HG3 LYS A 37 -14.068 -0.171 0.012 1.00 0.84 H new ATOM 0 HD2 LYS A 37 -14.182 -0.469 -2.351 1.00 1.27 H new ATOM 0 HD3 LYS A 37 -12.763 0.520 -2.071 1.00 1.27 H new ATOM 0 HE2 LYS A 37 -11.331 -1.529 -2.190 1.00 1.92 H new ATOM 0 HE3 LYS A 37 -12.759 -2.494 -2.513 1.00 1.92 H new ATOM 0 HZ1 LYS A 37 -11.605 -1.927 -4.549 1.00 2.59 H new ATOM 0 HZ2 LYS A 37 -13.140 -1.203 -4.533 1.00 2.59 H new ATOM 0 HZ3 LYS A 37 -11.758 -0.269 -4.220 1.00 2.59 H new ATOM 556 N VAL A 38 -9.786 -1.352 2.681 1.00 0.44 N ATOM 557 CA VAL A 38 -8.505 -1.066 3.317 1.00 0.42 C ATOM 558 C VAL A 38 -7.357 -1.309 2.345 1.00 0.33 C ATOM 559 O VAL A 38 -7.502 -2.047 1.373 1.00 0.29 O ATOM 560 CB VAL A 38 -8.308 -1.941 4.576 1.00 0.50 C ATOM 561 CG1 VAL A 38 -7.030 -1.574 5.324 1.00 1.00 C ATOM 562 CG2 VAL A 38 -9.514 -1.819 5.490 1.00 1.21 C ATOM 0 H VAL A 38 -9.934 -2.337 2.460 1.00 0.44 H new ATOM 0 HA VAL A 38 -8.508 -0.017 3.612 1.00 0.42 H new ATOM 0 HB VAL A 38 -8.210 -2.977 4.251 1.00 0.50 H new ATOM 0 HG11 VAL A 38 -6.927 -2.211 6.203 1.00 1.00 H new ATOM 0 HG12 VAL A 38 -6.171 -1.718 4.669 1.00 1.00 H new ATOM 0 HG13 VAL A 38 -7.078 -0.531 5.636 1.00 1.00 H new ATOM 0 HG21 VAL A 38 -9.365 -2.439 6.374 1.00 1.21 H new ATOM 0 HG22 VAL A 38 -9.637 -0.779 5.793 1.00 1.21 H new ATOM 0 HG23 VAL A 38 -10.407 -2.151 4.960 1.00 1.21 H new ATOM 572 N ILE A 39 -6.229 -0.658 2.597 1.00 0.33 N ATOM 573 CA ILE A 39 -5.044 -0.812 1.763 1.00 0.28 C ATOM 574 C ILE A 39 -3.782 -0.589 2.592 1.00 0.33 C ATOM 575 O ILE A 39 -3.570 0.496 3.124 1.00 0.55 O ATOM 576 CB ILE A 39 -5.063 0.154 0.559 1.00 0.32 C ATOM 577 CG1 ILE A 39 -6.123 -0.287 -0.457 1.00 0.31 C ATOM 578 CG2 ILE A 39 -3.691 0.220 -0.094 1.00 0.36 C ATOM 579 CD1 ILE A 39 -6.324 0.692 -1.593 1.00 0.40 C ATOM 0 H ILE A 39 -6.110 -0.013 3.378 1.00 0.33 H new ATOM 0 HA ILE A 39 -5.046 -1.830 1.374 1.00 0.28 H new ATOM 0 HB ILE A 39 -5.319 1.151 0.917 1.00 0.32 H new ATOM 0 HG12 ILE A 39 -5.837 -1.254 -0.870 1.00 0.31 H new ATOM 0 HG13 ILE A 39 -7.072 -0.429 0.060 1.00 0.31 H new ATOM 0 HG21 ILE A 39 -3.724 0.906 -0.941 1.00 0.36 H new ATOM 0 HG22 ILE A 39 -2.959 0.574 0.632 1.00 0.36 H new ATOM 0 HG23 ILE A 39 -3.405 -0.773 -0.442 1.00 0.36 H new ATOM 0 HD11 ILE A 39 -7.089 0.311 -2.270 1.00 0.40 H new ATOM 0 HD12 ILE A 39 -6.641 1.655 -1.192 1.00 0.40 H new ATOM 0 HD13 ILE A 39 -5.387 0.816 -2.136 1.00 0.40 H new ATOM 591 N GLU A 40 -2.943 -1.618 2.693 1.00 0.22 N ATOM 592 CA GLU A 40 -1.717 -1.528 3.484 1.00 0.24 C ATOM 593 C GLU A 40 -0.515 -1.126 2.633 1.00 0.26 C ATOM 594 O GLU A 40 -0.196 -1.780 1.647 1.00 0.54 O ATOM 595 CB GLU A 40 -1.431 -2.868 4.172 1.00 0.28 C ATOM 596 CG GLU A 40 -0.182 -2.850 5.038 1.00 0.62 C ATOM 597 CD GLU A 40 0.050 -4.166 5.755 1.00 1.31 C ATOM 598 OE1 GLU A 40 0.649 -5.077 5.145 1.00 2.21 O ATOM 599 OE2 GLU A 40 -0.366 -4.285 6.926 1.00 1.43 O ATOM 0 H GLU A 40 -3.088 -2.520 2.239 1.00 0.22 H new ATOM 0 HA GLU A 40 -1.873 -0.752 4.234 1.00 0.24 H new ATOM 0 HB2 GLU A 40 -2.287 -3.141 4.789 1.00 0.28 H new ATOM 0 HB3 GLU A 40 -1.326 -3.642 3.412 1.00 0.28 H new ATOM 0 HG2 GLU A 40 0.684 -2.622 4.416 1.00 0.62 H new ATOM 0 HG3 GLU A 40 -0.266 -2.050 5.773 1.00 0.62 H new ATOM 606 N LEU A 41 0.159 -0.054 3.036 1.00 0.19 N ATOM 607 CA LEU A 41 1.339 0.423 2.326 1.00 0.22 C ATOM 608 C LEU A 41 2.550 0.358 3.236 1.00 0.21 C ATOM 609 O LEU A 41 2.443 0.592 4.441 1.00 0.29 O ATOM 610 CB LEU A 41 1.159 1.862 1.834 1.00 0.34 C ATOM 611 CG LEU A 41 -0.143 2.149 1.091 1.00 0.36 C ATOM 612 CD1 LEU A 41 -0.137 3.563 0.527 1.00 1.06 C ATOM 613 CD2 LEU A 41 -0.373 1.133 -0.018 1.00 1.30 C ATOM 0 H LEU A 41 -0.093 0.502 3.853 1.00 0.19 H new ATOM 0 HA LEU A 41 1.484 -0.221 1.459 1.00 0.22 H new ATOM 0 HB2 LEU A 41 1.221 2.531 2.693 1.00 0.34 H new ATOM 0 HB3 LEU A 41 1.993 2.109 1.177 1.00 0.34 H new ATOM 0 HG LEU A 41 -0.964 2.064 1.803 1.00 0.36 H new ATOM 0 HD11 LEU A 41 -1.073 3.749 0.001 1.00 1.06 H new ATOM 0 HD12 LEU A 41 -0.030 4.279 1.342 1.00 1.06 H new ATOM 0 HD13 LEU A 41 0.697 3.675 -0.166 1.00 1.06 H new ATOM 0 HD21 LEU A 41 -1.307 1.360 -0.532 1.00 1.30 H new ATOM 0 HD22 LEU A 41 0.452 1.177 -0.729 1.00 1.30 H new ATOM 0 HD23 LEU A 41 -0.429 0.133 0.411 1.00 1.30 H new ATOM 625 N GLY A 42 3.700 0.040 2.665 1.00 0.21 N ATOM 626 CA GLY A 42 4.905 -0.040 3.466 1.00 0.22 C ATOM 627 C GLY A 42 6.126 -0.450 2.676 1.00 0.20 C ATOM 628 O GLY A 42 6.139 -0.376 1.448 1.00 0.24 O ATOM 0 H GLY A 42 3.822 -0.162 1.673 1.00 0.21 H new ATOM 0 HA2 GLY A 42 5.090 0.930 3.929 1.00 0.22 H new ATOM 0 HA3 GLY A 42 4.748 -0.754 4.274 1.00 0.22 H new ATOM 632 N CYS A 43 7.153 -0.885 3.394 1.00 0.21 N ATOM 633 CA CYS A 43 8.397 -1.310 2.783 1.00 0.21 C ATOM 634 C CYS A 43 8.638 -2.798 3.019 1.00 0.17 C ATOM 635 O CYS A 43 7.937 -3.433 3.808 1.00 0.22 O ATOM 636 CB CYS A 43 9.547 -0.496 3.363 1.00 0.26 C ATOM 637 SG CYS A 43 9.646 -0.534 5.168 1.00 1.25 S ATOM 0 H CYS A 43 7.144 -0.952 4.412 1.00 0.21 H new ATOM 0 HA CYS A 43 8.336 -1.144 1.707 1.00 0.21 H new ATOM 0 HB2 CYS A 43 10.485 -0.868 2.951 1.00 0.26 H new ATOM 0 HB3 CYS A 43 9.445 0.539 3.038 1.00 0.26 H new ATOM 642 N ALA A 44 9.637 -3.342 2.332 1.00 0.19 N ATOM 643 CA ALA A 44 9.975 -4.755 2.448 1.00 0.19 C ATOM 644 C ALA A 44 11.251 -5.065 1.680 1.00 0.18 C ATOM 645 O ALA A 44 11.552 -4.421 0.675 1.00 0.20 O ATOM 646 CB ALA A 44 8.826 -5.615 1.941 1.00 0.23 C ATOM 0 H ALA A 44 10.230 -2.821 1.685 1.00 0.19 H new ATOM 0 HA ALA A 44 10.145 -4.985 3.500 1.00 0.19 H new ATOM 0 HB1 ALA A 44 9.092 -6.668 2.033 1.00 0.23 H new ATOM 0 HB2 ALA A 44 7.932 -5.413 2.531 1.00 0.23 H new ATOM 0 HB3 ALA A 44 8.630 -5.381 0.895 1.00 0.23 H new ATOM 652 N ALA A 45 12.003 -6.042 2.164 1.00 0.19 N ATOM 653 CA ALA A 45 13.241 -6.437 1.509 1.00 0.21 C ATOM 654 C ALA A 45 12.950 -6.989 0.122 1.00 0.20 C ATOM 655 O ALA A 45 13.790 -6.922 -0.774 1.00 0.22 O ATOM 656 CB ALA A 45 13.978 -7.469 2.347 1.00 0.24 C ATOM 0 H ALA A 45 11.779 -6.574 3.005 1.00 0.19 H new ATOM 0 HA ALA A 45 13.877 -5.558 1.407 1.00 0.21 H new ATOM 0 HB1 ALA A 45 14.902 -7.754 1.843 1.00 0.24 H new ATOM 0 HB2 ALA A 45 14.213 -7.045 3.323 1.00 0.24 H new ATOM 0 HB3 ALA A 45 13.349 -8.349 2.476 1.00 0.24 H new ATOM 662 N THR A 46 11.742 -7.524 -0.045 1.00 0.19 N ATOM 663 CA THR A 46 11.324 -8.098 -1.318 1.00 0.21 C ATOM 664 C THR A 46 9.806 -8.076 -1.468 1.00 0.20 C ATOM 665 O THR A 46 9.074 -8.091 -0.479 1.00 0.22 O ATOM 666 CB THR A 46 11.811 -9.552 -1.463 1.00 0.24 C ATOM 667 OG1 THR A 46 11.629 -10.255 -0.230 1.00 0.25 O ATOM 668 CG2 THR A 46 13.273 -9.605 -1.876 1.00 0.31 C ATOM 0 H THR A 46 11.035 -7.571 0.689 1.00 0.19 H new ATOM 0 HA THR A 46 11.773 -7.484 -2.098 1.00 0.21 H new ATOM 0 HB THR A 46 11.219 -10.029 -2.244 1.00 0.24 H new ATOM 0 HG1 THR A 46 11.940 -11.179 -0.331 1.00 0.25 H new ATOM 0 HG21 THR A 46 13.587 -10.645 -1.970 1.00 0.31 H new ATOM 0 HG22 THR A 46 13.399 -9.100 -2.834 1.00 0.31 H new ATOM 0 HG23 THR A 46 13.883 -9.109 -1.121 1.00 0.31 H new ATOM 676 N CYS A 47 9.348 -8.030 -2.718 1.00 0.21 N ATOM 677 CA CYS A 47 7.921 -8.021 -3.032 1.00 0.24 C ATOM 678 C CYS A 47 7.158 -9.044 -2.180 1.00 0.25 C ATOM 679 O CYS A 47 7.397 -10.247 -2.291 1.00 0.32 O ATOM 680 CB CYS A 47 7.726 -8.333 -4.519 1.00 0.29 C ATOM 681 SG CYS A 47 6.004 -8.212 -5.098 1.00 0.32 S ATOM 0 H CYS A 47 9.953 -7.998 -3.538 1.00 0.21 H new ATOM 0 HA CYS A 47 7.524 -7.032 -2.806 1.00 0.24 H new ATOM 0 HB2 CYS A 47 8.341 -7.650 -5.104 1.00 0.29 H new ATOM 0 HB3 CYS A 47 8.092 -9.340 -4.717 1.00 0.29 H new ATOM 686 N PRO A 48 6.231 -8.581 -1.315 1.00 0.27 N ATOM 687 CA PRO A 48 5.441 -9.468 -0.447 1.00 0.33 C ATOM 688 C PRO A 48 4.450 -10.324 -1.229 1.00 0.36 C ATOM 689 O PRO A 48 4.168 -10.061 -2.399 1.00 0.36 O ATOM 690 CB PRO A 48 4.696 -8.493 0.466 1.00 0.38 C ATOM 691 CG PRO A 48 4.574 -7.262 -0.349 1.00 0.49 C ATOM 692 CD PRO A 48 5.867 -7.165 -1.104 1.00 0.35 C ATOM 0 HA PRO A 48 6.071 -10.181 0.084 1.00 0.33 H new ATOM 0 HB2 PRO A 48 3.718 -8.881 0.752 1.00 0.38 H new ATOM 0 HB3 PRO A 48 5.248 -8.308 1.388 1.00 0.38 H new ATOM 0 HG2 PRO A 48 3.724 -7.322 -1.029 1.00 0.49 H new ATOM 0 HG3 PRO A 48 4.418 -6.386 0.281 1.00 0.49 H new ATOM 0 HD2 PRO A 48 5.745 -6.634 -2.048 1.00 0.35 H new ATOM 0 HD3 PRO A 48 6.629 -6.632 -0.535 1.00 0.35 H new ATOM 700 N THR A 49 3.927 -11.352 -0.569 1.00 0.42 N ATOM 701 CA THR A 49 2.966 -12.262 -1.189 1.00 0.49 C ATOM 702 C THR A 49 1.553 -12.003 -0.687 1.00 0.50 C ATOM 703 O THR A 49 1.352 -11.340 0.331 1.00 0.54 O ATOM 704 CB THR A 49 3.327 -13.734 -0.919 1.00 0.63 C ATOM 705 OG1 THR A 49 3.702 -13.906 0.453 1.00 0.69 O ATOM 706 CG2 THR A 49 4.462 -14.185 -1.824 1.00 0.68 C ATOM 0 H THR A 49 4.153 -11.578 0.400 1.00 0.42 H new ATOM 0 HA THR A 49 3.008 -12.074 -2.262 1.00 0.49 H new ATOM 0 HB THR A 49 2.450 -14.345 -1.131 1.00 0.63 H new ATOM 0 HG1 THR A 49 3.928 -14.846 0.615 1.00 0.69 H new ATOM 0 HG21 THR A 49 4.701 -15.228 -1.616 1.00 0.68 H new ATOM 0 HG22 THR A 49 4.159 -14.083 -2.866 1.00 0.68 H new ATOM 0 HG23 THR A 49 5.341 -13.568 -1.640 1.00 0.68 H new ATOM 714 N VAL A 50 0.577 -12.533 -1.414 1.00 0.54 N ATOM 715 CA VAL A 50 -0.827 -12.364 -1.055 1.00 0.58 C ATOM 716 C VAL A 50 -1.633 -13.644 -1.285 1.00 0.75 C ATOM 717 O VAL A 50 -1.083 -14.665 -1.698 1.00 0.84 O ATOM 718 CB VAL A 50 -1.467 -11.212 -1.846 1.00 0.50 C ATOM 719 CG1 VAL A 50 -1.070 -9.868 -1.261 1.00 0.42 C ATOM 720 CG2 VAL A 50 -1.097 -11.291 -3.319 1.00 0.57 C ATOM 0 H VAL A 50 0.732 -13.085 -2.258 1.00 0.54 H new ATOM 0 HA VAL A 50 -0.849 -12.127 0.009 1.00 0.58 H new ATOM 0 HB VAL A 50 -2.550 -11.310 -1.765 1.00 0.50 H new ATOM 0 HG11 VAL A 50 -1.535 -9.068 -1.838 1.00 0.42 H new ATOM 0 HG12 VAL A 50 -1.403 -9.809 -0.225 1.00 0.42 H new ATOM 0 HG13 VAL A 50 0.014 -9.760 -1.300 1.00 0.42 H new ATOM 0 HG21 VAL A 50 -1.563 -10.465 -3.856 1.00 0.57 H new ATOM 0 HG22 VAL A 50 -0.014 -11.229 -3.426 1.00 0.57 H new ATOM 0 HG23 VAL A 50 -1.449 -12.236 -3.732 1.00 0.57 H new ATOM 730 N GLU A 51 -2.942 -13.582 -1.015 1.00 0.81 N ATOM 731 CA GLU A 51 -3.815 -14.747 -1.180 1.00 0.98 C ATOM 732 C GLU A 51 -4.795 -14.586 -2.357 1.00 0.93 C ATOM 733 O GLU A 51 -4.381 -14.268 -3.472 1.00 0.92 O ATOM 734 CB GLU A 51 -4.562 -15.034 0.128 1.00 1.09 C ATOM 735 CG GLU A 51 -5.261 -13.825 0.732 1.00 0.99 C ATOM 736 CD GLU A 51 -5.720 -14.077 2.154 1.00 1.22 C ATOM 737 OE1 GLU A 51 -6.525 -15.010 2.361 1.00 1.39 O ATOM 738 OE2 GLU A 51 -5.272 -13.344 3.061 1.00 1.31 O ATOM 0 H GLU A 51 -3.417 -12.742 -0.683 1.00 0.81 H new ATOM 0 HA GLU A 51 -3.182 -15.601 -1.421 1.00 0.98 H new ATOM 0 HB2 GLU A 51 -5.302 -15.813 -0.054 1.00 1.09 H new ATOM 0 HB3 GLU A 51 -3.855 -15.431 0.856 1.00 1.09 H new ATOM 0 HG2 GLU A 51 -4.583 -12.971 0.717 1.00 0.99 H new ATOM 0 HG3 GLU A 51 -6.121 -13.560 0.117 1.00 0.99 H new ATOM 745 N SER A 52 -6.091 -14.828 -2.115 1.00 0.98 N ATOM 746 CA SER A 52 -7.106 -14.737 -3.169 1.00 0.97 C ATOM 747 C SER A 52 -7.813 -13.371 -3.262 1.00 0.78 C ATOM 748 O SER A 52 -7.617 -12.625 -4.222 1.00 0.75 O ATOM 749 CB SER A 52 -8.153 -15.835 -2.971 1.00 1.11 C ATOM 750 OG SER A 52 -9.149 -15.778 -3.977 1.00 1.15 O ATOM 0 H SER A 52 -6.459 -15.088 -1.200 1.00 0.98 H new ATOM 0 HA SER A 52 -6.568 -14.864 -4.109 1.00 0.97 H new ATOM 0 HB2 SER A 52 -7.669 -16.811 -2.990 1.00 1.11 H new ATOM 0 HB3 SER A 52 -8.616 -15.728 -1.990 1.00 1.11 H new ATOM 0 HG SER A 52 -9.805 -16.491 -3.829 1.00 1.15 H new ATOM 756 N TYR A 53 -8.643 -13.067 -2.259 1.00 0.73 N ATOM 757 CA TYR A 53 -9.454 -11.834 -2.228 1.00 0.62 C ATOM 758 C TYR A 53 -8.655 -10.541 -2.024 1.00 0.57 C ATOM 759 O TYR A 53 -9.154 -9.601 -1.405 1.00 0.72 O ATOM 760 CB TYR A 53 -10.488 -11.946 -1.107 1.00 0.64 C ATOM 761 CG TYR A 53 -9.889 -12.321 0.233 1.00 0.69 C ATOM 762 CD1 TYR A 53 -9.172 -11.391 0.975 1.00 0.66 C ATOM 763 CD2 TYR A 53 -10.039 -13.603 0.758 1.00 0.93 C ATOM 764 CE1 TYR A 53 -8.619 -11.724 2.196 1.00 0.77 C ATOM 765 CE2 TYR A 53 -9.489 -13.941 1.981 1.00 1.05 C ATOM 766 CZ TYR A 53 -8.798 -13.022 2.695 1.00 0.94 C ATOM 767 OH TYR A 53 -8.231 -13.333 3.911 1.00 1.10 O ATOM 0 H TYR A 53 -8.775 -13.665 -1.443 1.00 0.73 H new ATOM 0 HA TYR A 53 -9.914 -11.758 -3.213 1.00 0.62 H new ATOM 0 HB2 TYR A 53 -11.010 -10.994 -1.009 1.00 0.64 H new ATOM 0 HB3 TYR A 53 -11.233 -12.692 -1.384 1.00 0.64 H new ATOM 0 HD1 TYR A 53 -9.045 -10.390 0.590 1.00 0.66 H new ATOM 0 HD2 TYR A 53 -10.593 -14.344 0.201 1.00 0.93 H new ATOM 0 HE1 TYR A 53 -8.056 -10.994 2.759 1.00 0.77 H new ATOM 0 HE2 TYR A 53 -9.611 -14.942 2.368 1.00 1.05 H new ATOM 0 HH TYR A 53 -7.841 -14.231 3.870 1.00 1.10 H new ATOM 777 N GLN A 54 -7.447 -10.467 -2.552 1.00 0.61 N ATOM 778 CA GLN A 54 -6.633 -9.266 -2.387 1.00 0.70 C ATOM 779 C GLN A 54 -5.676 -9.085 -3.563 1.00 0.66 C ATOM 780 O GLN A 54 -5.658 -9.887 -4.496 1.00 0.81 O ATOM 781 CB GLN A 54 -5.843 -9.339 -1.078 1.00 0.85 C ATOM 782 CG GLN A 54 -4.584 -10.164 -1.205 1.00 0.89 C ATOM 783 CD GLN A 54 -4.866 -11.487 -1.875 1.00 1.62 C ATOM 784 OE1 GLN A 54 -5.948 -12.127 -1.462 1.00 2.37 O flip ATOM 785 NE2 GLN A 54 -4.128 -11.926 -2.753 1.00 1.90 N flip ATOM 0 H GLN A 54 -7.008 -11.212 -3.093 1.00 0.61 H new ATOM 0 HA GLN A 54 -7.302 -8.406 -2.355 1.00 0.70 H new ATOM 0 HB2 GLN A 54 -5.581 -8.330 -0.759 1.00 0.85 H new ATOM 0 HB3 GLN A 54 -6.476 -9.765 -0.299 1.00 0.85 H new ATOM 0 HG2 GLN A 54 -3.841 -9.612 -1.781 1.00 0.89 H new ATOM 0 HG3 GLN A 54 -4.158 -10.337 -0.217 1.00 0.89 H new ATOM 0 HE21 GLN A 54 -3.304 -11.397 -3.039 1.00 1.90 H new ATOM 0 HE22 GLN A 54 -4.339 -12.820 -3.197 1.00 1.90 H new ATOM 794 N ASP A 55 -4.884 -8.022 -3.501 1.00 0.50 N ATOM 795 CA ASP A 55 -3.908 -7.722 -4.536 1.00 0.46 C ATOM 796 C ASP A 55 -2.693 -7.059 -3.904 1.00 0.40 C ATOM 797 O ASP A 55 -2.777 -6.519 -2.802 1.00 0.38 O ATOM 798 CB ASP A 55 -4.511 -6.812 -5.607 1.00 0.49 C ATOM 799 CG ASP A 55 -3.764 -6.897 -6.925 1.00 0.70 C ATOM 800 OD1 ASP A 55 -4.124 -7.757 -7.756 1.00 0.90 O ATOM 801 OD2 ASP A 55 -2.821 -6.104 -7.125 1.00 0.84 O ATOM 0 H ASP A 55 -4.901 -7.348 -2.736 1.00 0.50 H new ATOM 0 HA ASP A 55 -3.607 -8.652 -5.018 1.00 0.46 H new ATOM 0 HB2 ASP A 55 -5.555 -7.084 -5.766 1.00 0.49 H new ATOM 0 HB3 ASP A 55 -4.501 -5.781 -5.252 1.00 0.49 H new ATOM 806 N ILE A 56 -1.564 -7.103 -4.593 1.00 0.38 N ATOM 807 CA ILE A 56 -0.345 -6.512 -4.076 1.00 0.34 C ATOM 808 C ILE A 56 0.519 -5.959 -5.202 1.00 0.33 C ATOM 809 O ILE A 56 0.557 -6.504 -6.307 1.00 0.36 O ATOM 810 CB ILE A 56 0.459 -7.554 -3.264 1.00 0.37 C ATOM 811 CG1 ILE A 56 0.869 -7.010 -1.895 1.00 0.62 C ATOM 812 CG2 ILE A 56 1.667 -8.050 -4.041 1.00 0.49 C ATOM 813 CD1 ILE A 56 1.682 -5.752 -1.961 1.00 0.55 C ATOM 0 H ILE A 56 -1.469 -7.541 -5.509 1.00 0.38 H new ATOM 0 HA ILE A 56 -0.628 -5.688 -3.421 1.00 0.34 H new ATOM 0 HB ILE A 56 -0.199 -8.406 -3.093 1.00 0.37 H new ATOM 0 HG12 ILE A 56 -0.029 -6.821 -1.306 1.00 0.62 H new ATOM 0 HG13 ILE A 56 1.441 -7.774 -1.368 1.00 0.62 H new ATOM 0 HG21 ILE A 56 2.210 -8.781 -3.442 1.00 0.49 H new ATOM 0 HG22 ILE A 56 1.336 -8.516 -4.969 1.00 0.49 H new ATOM 0 HG23 ILE A 56 2.322 -7.210 -4.270 1.00 0.49 H new ATOM 0 HD11 ILE A 56 1.934 -5.428 -0.951 1.00 0.55 H new ATOM 0 HD12 ILE A 56 2.598 -5.940 -2.521 1.00 0.55 H new ATOM 0 HD13 ILE A 56 1.106 -4.972 -2.459 1.00 0.55 H new ATOM 825 N LYS A 57 1.196 -4.867 -4.909 1.00 0.34 N ATOM 826 CA LYS A 57 2.093 -4.230 -5.860 1.00 0.36 C ATOM 827 C LYS A 57 3.443 -4.010 -5.195 1.00 0.33 C ATOM 828 O LYS A 57 3.511 -3.834 -3.983 1.00 0.53 O ATOM 829 CB LYS A 57 1.513 -2.901 -6.346 1.00 0.40 C ATOM 830 CG LYS A 57 0.194 -3.051 -7.086 1.00 1.32 C ATOM 831 CD LYS A 57 -0.291 -1.719 -7.634 1.00 1.62 C ATOM 832 CE LYS A 57 -1.599 -1.875 -8.392 1.00 2.06 C ATOM 833 NZ LYS A 57 -2.072 -0.580 -8.955 1.00 2.48 N ATOM 0 H LYS A 57 1.142 -4.394 -4.007 1.00 0.34 H new ATOM 0 HA LYS A 57 2.215 -4.877 -6.729 1.00 0.36 H new ATOM 0 HB2 LYS A 57 1.368 -2.242 -5.490 1.00 0.40 H new ATOM 0 HB3 LYS A 57 2.236 -2.416 -7.002 1.00 0.40 H new ATOM 0 HG2 LYS A 57 0.313 -3.761 -7.905 1.00 1.32 H new ATOM 0 HG3 LYS A 57 -0.557 -3.464 -6.413 1.00 1.32 H new ATOM 0 HD2 LYS A 57 -0.426 -1.014 -6.814 1.00 1.62 H new ATOM 0 HD3 LYS A 57 0.467 -1.298 -8.295 1.00 1.62 H new ATOM 0 HE2 LYS A 57 -1.467 -2.595 -9.199 1.00 2.06 H new ATOM 0 HE3 LYS A 57 -2.359 -2.280 -7.724 1.00 2.06 H new ATOM 0 HZ1 LYS A 57 -2.966 -0.729 -9.464 1.00 2.48 H new ATOM 0 HZ2 LYS A 57 -2.222 0.100 -8.183 1.00 2.48 H new ATOM 0 HZ3 LYS A 57 -1.358 -0.205 -9.612 1.00 2.48 H new ATOM 847 N CYS A 58 4.517 -4.035 -5.974 1.00 0.23 N ATOM 848 CA CYS A 58 5.847 -3.852 -5.407 1.00 0.21 C ATOM 849 C CYS A 58 6.727 -2.989 -6.298 1.00 0.17 C ATOM 850 O CYS A 58 6.908 -3.270 -7.482 1.00 0.29 O ATOM 851 CB CYS A 58 6.501 -5.211 -5.163 1.00 0.31 C ATOM 852 SG CYS A 58 5.384 -6.421 -4.385 1.00 1.04 S ATOM 0 H CYS A 58 4.496 -4.178 -6.984 1.00 0.23 H new ATOM 0 HA CYS A 58 5.737 -3.330 -4.456 1.00 0.21 H new ATOM 0 HB2 CYS A 58 6.854 -5.612 -6.113 1.00 0.31 H new ATOM 0 HB3 CYS A 58 7.377 -5.076 -4.529 1.00 0.31 H new ATOM 857 N CYS A 59 7.273 -1.932 -5.706 1.00 0.20 N ATOM 858 CA CYS A 59 8.146 -1.010 -6.422 1.00 0.22 C ATOM 859 C CYS A 59 9.250 -0.515 -5.504 1.00 0.18 C ATOM 860 O CYS A 59 9.055 -0.398 -4.299 1.00 0.30 O ATOM 861 CB CYS A 59 7.363 0.188 -6.948 1.00 0.38 C ATOM 862 SG CYS A 59 5.774 -0.217 -7.737 1.00 0.68 S ATOM 0 H CYS A 59 7.125 -1.692 -4.726 1.00 0.20 H new ATOM 0 HA CYS A 59 8.579 -1.548 -7.265 1.00 0.22 H new ATOM 0 HB2 CYS A 59 7.176 0.873 -6.121 1.00 0.38 H new ATOM 0 HB3 CYS A 59 7.984 0.721 -7.668 1.00 0.38 H new ATOM 867 N SER A 60 10.401 -0.204 -6.078 1.00 0.20 N ATOM 868 CA SER A 60 11.530 0.275 -5.294 1.00 0.21 C ATOM 869 C SER A 60 11.532 1.801 -5.207 1.00 0.16 C ATOM 870 O SER A 60 12.590 2.433 -5.209 1.00 0.22 O ATOM 871 CB SER A 60 12.839 -0.238 -5.896 1.00 0.31 C ATOM 872 OG SER A 60 13.961 0.256 -5.185 1.00 1.22 O ATOM 0 H SER A 60 10.579 -0.274 -7.080 1.00 0.20 H new ATOM 0 HA SER A 60 11.435 -0.112 -4.279 1.00 0.21 H new ATOM 0 HB2 SER A 60 12.847 -1.328 -5.880 1.00 0.31 H new ATOM 0 HB3 SER A 60 12.905 0.066 -6.941 1.00 0.31 H new ATOM 0 HG SER A 60 13.888 1.229 -5.094 1.00 1.22 H new ATOM 878 N THR A 61 10.339 2.386 -5.120 1.00 0.17 N ATOM 879 CA THR A 61 10.200 3.837 -5.024 1.00 0.18 C ATOM 880 C THR A 61 8.758 4.242 -4.719 1.00 0.15 C ATOM 881 O THR A 61 7.816 3.674 -5.269 1.00 0.15 O ATOM 882 CB THR A 61 10.653 4.534 -6.322 1.00 0.24 C ATOM 883 OG1 THR A 61 10.376 5.937 -6.248 1.00 1.25 O ATOM 884 CG2 THR A 61 9.949 3.937 -7.533 1.00 1.07 C ATOM 0 H THR A 61 9.455 1.877 -5.114 1.00 0.17 H new ATOM 0 HA THR A 61 10.842 4.157 -4.203 1.00 0.18 H new ATOM 0 HB THR A 61 11.726 4.381 -6.433 1.00 0.24 H new ATOM 0 HG1 THR A 61 10.668 6.372 -7.076 1.00 1.25 H new ATOM 0 HG21 THR A 61 10.285 4.445 -8.437 1.00 1.07 H new ATOM 0 HG22 THR A 61 10.185 2.875 -7.605 1.00 1.07 H new ATOM 0 HG23 THR A 61 8.872 4.062 -7.426 1.00 1.07 H new ATOM 892 N ASP A 62 8.598 5.221 -3.827 1.00 0.17 N ATOM 893 CA ASP A 62 7.279 5.712 -3.447 1.00 0.18 C ATOM 894 C ASP A 62 6.486 6.171 -4.666 1.00 0.17 C ATOM 895 O ASP A 62 5.266 6.028 -4.713 1.00 0.18 O ATOM 896 CB ASP A 62 7.408 6.870 -2.455 1.00 0.23 C ATOM 897 CG ASP A 62 8.195 8.033 -3.025 1.00 0.25 C ATOM 898 OD1 ASP A 62 7.601 8.845 -3.764 1.00 0.28 O ATOM 899 OD2 ASP A 62 9.405 8.134 -2.732 1.00 0.29 O ATOM 0 H ASP A 62 9.371 5.689 -3.354 1.00 0.17 H new ATOM 0 HA ASP A 62 6.743 4.888 -2.976 1.00 0.18 H new ATOM 0 HB2 ASP A 62 6.414 7.213 -2.169 1.00 0.23 H new ATOM 0 HB3 ASP A 62 7.896 6.515 -1.547 1.00 0.23 H new ATOM 904 N ASP A 63 7.187 6.729 -5.649 1.00 0.22 N ATOM 905 CA ASP A 63 6.545 7.214 -6.867 1.00 0.27 C ATOM 906 C ASP A 63 5.716 6.113 -7.521 1.00 0.25 C ATOM 907 O ASP A 63 4.821 6.387 -8.322 1.00 0.32 O ATOM 908 CB ASP A 63 7.595 7.732 -7.851 1.00 0.36 C ATOM 909 CG ASP A 63 6.981 8.217 -9.150 1.00 1.08 C ATOM 910 OD1 ASP A 63 6.570 9.395 -9.209 1.00 1.39 O ATOM 911 OD2 ASP A 63 6.912 7.419 -10.109 1.00 1.76 O ATOM 0 H ASP A 63 8.199 6.856 -5.626 1.00 0.22 H new ATOM 0 HA ASP A 63 5.878 8.032 -6.595 1.00 0.27 H new ATOM 0 HB2 ASP A 63 8.151 8.547 -7.389 1.00 0.36 H new ATOM 0 HB3 ASP A 63 8.311 6.939 -8.065 1.00 0.36 H new ATOM 916 N CYS A 64 6.017 4.868 -7.169 1.00 0.25 N ATOM 917 CA CYS A 64 5.302 3.724 -7.716 1.00 0.28 C ATOM 918 C CYS A 64 4.464 3.038 -6.639 1.00 0.25 C ATOM 919 O CYS A 64 3.684 2.132 -6.933 1.00 0.31 O ATOM 920 CB CYS A 64 6.290 2.737 -8.338 1.00 0.32 C ATOM 921 SG CYS A 64 5.516 1.271 -9.103 1.00 0.41 S ATOM 0 H CYS A 64 6.753 4.626 -6.506 1.00 0.25 H new ATOM 0 HA CYS A 64 4.624 4.080 -8.492 1.00 0.28 H new ATOM 0 HB2 CYS A 64 6.877 3.258 -9.094 1.00 0.32 H new ATOM 0 HB3 CYS A 64 6.986 2.404 -7.567 1.00 0.32 H new ATOM 926 N ASN A 65 4.626 3.474 -5.387 1.00 0.24 N ATOM 927 CA ASN A 65 3.862 2.904 -4.276 1.00 0.24 C ATOM 928 C ASN A 65 3.036 3.973 -3.555 1.00 0.25 C ATOM 929 O ASN A 65 3.375 4.387 -2.439 1.00 0.35 O ATOM 930 CB ASN A 65 4.773 2.187 -3.271 1.00 0.25 C ATOM 931 CG ASN A 65 4.015 1.801 -2.012 1.00 0.67 C ATOM 932 OD1 ASN A 65 3.252 0.839 -2.007 1.00 1.59 O ATOM 933 ND2 ASN A 65 4.236 2.545 -0.933 1.00 0.46 N ATOM 0 H ASN A 65 5.274 4.214 -5.119 1.00 0.24 H new ATOM 0 HA ASN A 65 3.181 2.171 -4.709 1.00 0.24 H new ATOM 0 HB2 ASN A 65 5.194 1.294 -3.732 1.00 0.25 H new ATOM 0 HB3 ASN A 65 5.610 2.835 -3.009 1.00 0.25 H new ATOM 0 HD21 ASN A 65 3.763 2.325 -0.056 1.00 0.46 H new ATOM 0 HD22 ASN A 65 4.878 3.336 -0.982 1.00 0.46 H new ATOM 940 N PRO A 66 1.971 4.475 -4.212 1.00 0.25 N ATOM 941 CA PRO A 66 1.066 5.463 -3.650 1.00 0.29 C ATOM 942 C PRO A 66 -0.270 4.841 -3.243 1.00 0.31 C ATOM 943 O PRO A 66 -0.412 3.620 -3.219 1.00 0.64 O ATOM 944 CB PRO A 66 0.874 6.363 -4.856 1.00 0.34 C ATOM 945 CG PRO A 66 0.742 5.394 -5.985 1.00 0.46 C ATOM 946 CD PRO A 66 1.594 4.197 -5.611 1.00 0.30 C ATOM 0 HA PRO A 66 1.438 5.949 -2.748 1.00 0.29 H new ATOM 0 HB2 PRO A 66 -0.013 6.988 -4.755 1.00 0.34 H new ATOM 0 HB3 PRO A 66 1.722 7.034 -4.997 1.00 0.34 H new ATOM 0 HG2 PRO A 66 -0.298 5.102 -6.129 1.00 0.46 H new ATOM 0 HG3 PRO A 66 1.082 5.837 -6.921 1.00 0.46 H new ATOM 0 HD2 PRO A 66 1.038 3.264 -5.700 1.00 0.30 H new ATOM 0 HD3 PRO A 66 2.470 4.109 -6.254 1.00 0.30 H new ATOM 954 N HIS A 67 -1.241 5.688 -2.925 1.00 0.26 N ATOM 955 CA HIS A 67 -2.570 5.222 -2.553 1.00 0.30 C ATOM 956 C HIS A 67 -3.402 4.956 -3.811 1.00 0.39 C ATOM 957 O HIS A 67 -3.683 5.880 -4.575 1.00 0.56 O ATOM 958 CB HIS A 67 -3.268 6.261 -1.676 1.00 0.39 C ATOM 959 CG HIS A 67 -4.394 5.696 -0.870 1.00 0.44 C ATOM 960 ND1 HIS A 67 -5.720 5.986 -1.113 1.00 0.59 N ATOM 961 CD2 HIS A 67 -4.382 4.851 0.184 1.00 0.46 C ATOM 962 CE1 HIS A 67 -6.476 5.343 -0.240 1.00 0.64 C ATOM 963 NE2 HIS A 67 -5.687 4.646 0.557 1.00 0.56 N ATOM 0 H HIS A 67 -1.132 6.702 -2.917 1.00 0.26 H new ATOM 0 HA HIS A 67 -2.472 4.295 -1.988 1.00 0.30 H new ATOM 0 HB2 HIS A 67 -2.537 6.708 -1.002 1.00 0.39 H new ATOM 0 HB3 HIS A 67 -3.650 7.062 -2.309 1.00 0.39 H new ATOM 0 HD2 HIS A 67 -3.508 4.417 0.647 1.00 0.46 H new ATOM 0 HE1 HIS A 67 -7.554 5.381 -0.188 1.00 0.64 H new ATOM 0 HE2 HIS A 67 -5.997 4.051 1.326 1.00 0.56 H new ATOM 972 N PRO A 68 -3.807 3.691 -4.051 1.00 0.43 N ATOM 973 CA PRO A 68 -4.599 3.322 -5.234 1.00 0.57 C ATOM 974 C PRO A 68 -5.871 4.152 -5.382 1.00 0.75 C ATOM 975 O PRO A 68 -6.105 4.760 -6.426 1.00 0.94 O ATOM 976 CB PRO A 68 -4.943 1.853 -4.975 1.00 0.71 C ATOM 977 CG PRO A 68 -3.833 1.371 -4.117 1.00 0.86 C ATOM 978 CD PRO A 68 -3.535 2.516 -3.199 1.00 0.53 C ATOM 0 HA PRO A 68 -4.050 3.496 -6.160 1.00 0.57 H new ATOM 0 HB2 PRO A 68 -5.907 1.751 -4.476 1.00 0.71 H new ATOM 0 HB3 PRO A 68 -5.004 1.287 -5.905 1.00 0.71 H new ATOM 0 HG2 PRO A 68 -4.123 0.481 -3.558 1.00 0.86 H new ATOM 0 HG3 PRO A 68 -2.960 1.104 -4.712 1.00 0.86 H new ATOM 0 HD2 PRO A 68 -4.170 2.502 -2.313 1.00 0.53 H new ATOM 0 HD3 PRO A 68 -2.502 2.498 -2.851 1.00 0.53 H new