USER MOD reduce.3.24.130724 H: found=0, std=0, add=429, rem=0, adj=19 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 180:sc= 0 USER MOD Set 1.2: A 54 GLN : amide:sc= -3.46! C(o=-3.5!,f=-4.6!) USER MOD Set 2.1: A 24 THR OG1 : rot 13:sc= 0.747 USER MOD Set 2.2: A 65 ASN : amide:sc= -1.77! C(o=-1!,f=-6.9!) USER MOD Single : A 1 ILE N :NH3+ 151:sc= -0.0801 (180deg=-0.431) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 TYR OH : rot 119:sc= 0.609 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 THR OG1 : rot 180:sc= -0.619 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= -1.07 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -1.13 K(o=-1.1,f=-0.22) USER MOD Single : A 20 ASN : amide:sc= -0.689 X(o=-0.69,f=-0.22!) USER MOD Single : A 23 TYR OH : rot 44:sc= 0.785 USER MOD Single : A 25 LYS NZ :NH3+ -164:sc= -4.88! (180deg=-5.6!) USER MOD Single : A 26 THR OG1 : rot 9:sc= -0.66! USER MOD Single : A 28 CYS SG : rot -49:sc= 0.105 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= 0.00296 USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 57 LYS NZ :NH3+ -165:sc= -0.0477 (180deg=-0.3) USER MOD Single : A 60 SER OG : rot -56:sc= 0.0114 USER MOD Single : A 61 THR OG1 : rot 180:sc= 0 USER MOD Single : A 67 HIS : no HD1:sc= -0.0933 X(o=-0.093,f=-0.038) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 15.806 4.586 -0.065 1.00 0.29 N ATOM 2 CA ILE A 1 14.490 4.526 -0.750 1.00 0.23 C ATOM 3 C ILE A 1 13.395 5.155 0.103 1.00 0.20 C ATOM 4 O ILE A 1 13.430 5.088 1.330 1.00 0.27 O ATOM 5 CB ILE A 1 14.094 3.071 -1.079 1.00 0.22 C ATOM 6 CG1 ILE A 1 12.673 3.014 -1.651 1.00 0.20 C ATOM 7 CG2 ILE A 1 14.205 2.199 0.159 1.00 0.28 C ATOM 8 CD1 ILE A 1 12.238 1.628 -2.081 1.00 0.19 C ATOM 0 H1 ILE A 1 16.394 3.785 -0.372 1.00 0.29 H new ATOM 0 H2 ILE A 1 16.283 5.478 -0.307 1.00 0.29 H new ATOM 0 H3 ILE A 1 15.664 4.537 0.964 1.00 0.29 H new ATOM 0 HA ILE A 1 14.592 5.088 -1.678 1.00 0.23 H new ATOM 0 HB ILE A 1 14.782 2.690 -1.834 1.00 0.22 H new ATOM 0 HG12 ILE A 1 11.975 3.387 -0.901 1.00 0.20 H new ATOM 0 HG13 ILE A 1 12.610 3.686 -2.507 1.00 0.20 H new ATOM 0 HG21 ILE A 1 13.922 1.176 -0.090 1.00 0.28 H new ATOM 0 HG22 ILE A 1 15.232 2.213 0.523 1.00 0.28 H new ATOM 0 HG23 ILE A 1 13.540 2.581 0.934 1.00 0.28 H new ATOM 0 HD11 ILE A 1 11.222 1.671 -2.474 1.00 0.19 H new ATOM 0 HD12 ILE A 1 12.911 1.259 -2.855 1.00 0.19 H new ATOM 0 HD13 ILE A 1 12.267 0.955 -1.224 1.00 0.19 H new ATOM 22 N THR A 2 12.423 5.760 -0.565 1.00 0.18 N ATOM 23 CA THR A 2 11.306 6.397 0.099 1.00 0.17 C ATOM 24 C THR A 2 9.999 5.977 -0.551 1.00 0.20 C ATOM 25 O THR A 2 9.916 5.856 -1.773 1.00 0.27 O ATOM 26 CB THR A 2 11.421 7.928 0.048 1.00 0.19 C ATOM 27 OG1 THR A 2 12.082 8.333 -1.156 1.00 0.26 O ATOM 28 CG2 THR A 2 12.177 8.448 1.257 1.00 0.19 C ATOM 0 H THR A 2 12.391 5.820 -1.583 1.00 0.18 H new ATOM 0 HA THR A 2 11.322 6.080 1.142 1.00 0.17 H new ATOM 0 HB THR A 2 10.416 8.350 0.061 1.00 0.19 H new ATOM 0 HG1 THR A 2 12.149 9.310 -1.180 1.00 0.26 H new ATOM 0 HG21 THR A 2 12.248 9.534 1.202 1.00 0.19 H new ATOM 0 HG22 THR A 2 11.648 8.164 2.167 1.00 0.19 H new ATOM 0 HG23 THR A 2 13.179 8.019 1.271 1.00 0.19 H new ATOM 36 N CYS A 3 8.982 5.751 0.265 1.00 0.16 N ATOM 37 CA CYS A 3 7.682 5.343 -0.244 1.00 0.19 C ATOM 38 C CYS A 3 6.570 6.059 0.495 1.00 0.19 C ATOM 39 O CYS A 3 6.829 6.824 1.420 1.00 0.27 O ATOM 40 CB CYS A 3 7.533 3.833 -0.159 1.00 0.24 C ATOM 41 SG CYS A 3 8.751 2.959 -1.191 1.00 0.41 S ATOM 0 H CYS A 3 9.031 5.843 1.280 1.00 0.16 H new ATOM 0 HA CYS A 3 7.609 5.626 -1.294 1.00 0.19 H new ATOM 0 HB2 CYS A 3 7.645 3.517 0.878 1.00 0.24 H new ATOM 0 HB3 CYS A 3 6.527 3.551 -0.471 1.00 0.24 H new ATOM 46 N TYR A 4 5.328 5.801 0.107 1.00 0.16 N ATOM 47 CA TYR A 4 4.209 6.496 0.719 1.00 0.18 C ATOM 48 C TYR A 4 3.419 5.642 1.699 1.00 0.23 C ATOM 49 O TYR A 4 3.473 4.412 1.670 1.00 0.26 O ATOM 50 CB TYR A 4 3.281 6.998 -0.369 1.00 0.20 C ATOM 51 CG TYR A 4 3.853 8.119 -1.209 1.00 0.20 C ATOM 52 CD1 TYR A 4 4.309 9.297 -0.627 1.00 0.31 C ATOM 53 CD2 TYR A 4 3.932 7.997 -2.591 1.00 0.33 C ATOM 54 CE1 TYR A 4 4.825 10.320 -1.400 1.00 0.36 C ATOM 55 CE2 TYR A 4 4.445 9.016 -3.370 1.00 0.35 C ATOM 56 CZ TYR A 4 4.891 10.175 -2.770 1.00 0.28 C ATOM 57 OH TYR A 4 5.402 11.193 -3.541 1.00 0.35 O ATOM 0 H TYR A 4 5.075 5.127 -0.616 1.00 0.16 H new ATOM 0 HA TYR A 4 4.629 7.321 1.295 1.00 0.18 H new ATOM 0 HB2 TYR A 4 3.023 6.165 -1.023 1.00 0.20 H new ATOM 0 HB3 TYR A 4 2.354 7.341 0.090 1.00 0.20 H new ATOM 0 HD1 TYR A 4 4.259 9.414 0.445 1.00 0.31 H new ATOM 0 HD2 TYR A 4 3.586 7.090 -3.064 1.00 0.33 H new ATOM 0 HE1 TYR A 4 5.175 11.229 -0.933 1.00 0.36 H new ATOM 0 HE2 TYR A 4 4.497 8.906 -4.443 1.00 0.35 H new ATOM 0 HH TYR A 4 6.197 10.875 -4.018 1.00 0.35 H new ATOM 67 N LYS A 5 2.687 6.331 2.572 1.00 0.32 N ATOM 68 CA LYS A 5 1.841 5.681 3.568 1.00 0.40 C ATOM 69 C LYS A 5 0.420 5.505 3.029 1.00 0.49 C ATOM 70 O LYS A 5 0.103 5.973 1.936 1.00 0.86 O ATOM 71 CB LYS A 5 1.814 6.503 4.859 1.00 0.58 C ATOM 72 CG LYS A 5 3.196 6.880 5.374 1.00 0.92 C ATOM 73 CD LYS A 5 4.044 5.651 5.679 1.00 1.68 C ATOM 74 CE LYS A 5 3.450 4.824 6.807 1.00 2.11 C ATOM 75 NZ LYS A 5 4.275 3.621 7.106 1.00 2.69 N ATOM 0 H LYS A 5 2.664 7.350 2.608 1.00 0.32 H new ATOM 0 HA LYS A 5 2.257 4.697 3.785 1.00 0.40 H new ATOM 0 HB2 LYS A 5 1.239 7.413 4.688 1.00 0.58 H new ATOM 0 HB3 LYS A 5 1.291 5.936 5.629 1.00 0.58 H new ATOM 0 HG2 LYS A 5 3.704 7.497 4.632 1.00 0.92 H new ATOM 0 HG3 LYS A 5 3.095 7.484 6.276 1.00 0.92 H new ATOM 0 HD2 LYS A 5 4.129 5.036 4.783 1.00 1.68 H new ATOM 0 HD3 LYS A 5 5.053 5.963 5.949 1.00 1.68 H new ATOM 0 HE2 LYS A 5 3.366 5.439 7.703 1.00 2.11 H new ATOM 0 HE3 LYS A 5 2.440 4.514 6.538 1.00 2.11 H new ATOM 0 HZ1 LYS A 5 3.837 3.083 7.881 1.00 2.69 H new ATOM 0 HZ2 LYS A 5 4.334 3.021 6.258 1.00 2.69 H new ATOM 0 HZ3 LYS A 5 5.231 3.917 7.388 1.00 2.69 H new ATOM 89 N THR A 6 -0.429 4.828 3.799 1.00 0.46 N ATOM 90 CA THR A 6 -1.813 4.579 3.392 1.00 0.50 C ATOM 91 C THR A 6 -2.799 5.663 3.860 1.00 0.60 C ATOM 92 O THR A 6 -3.646 6.095 3.079 1.00 0.64 O ATOM 93 CB THR A 6 -2.315 3.214 3.903 1.00 0.57 C ATOM 94 OG1 THR A 6 -3.105 3.388 5.085 1.00 1.51 O ATOM 95 CG2 THR A 6 -1.152 2.288 4.209 1.00 1.08 C ATOM 0 H THR A 6 -0.184 4.441 4.710 1.00 0.46 H new ATOM 0 HA THR A 6 -1.788 4.592 2.302 1.00 0.50 H new ATOM 0 HB THR A 6 -2.925 2.766 3.118 1.00 0.57 H new ATOM 0 HG1 THR A 6 -3.420 2.515 5.400 1.00 1.51 H new ATOM 0 HG21 THR A 6 -1.533 1.332 4.568 1.00 1.08 H new ATOM 0 HG22 THR A 6 -0.566 2.129 3.304 1.00 1.08 H new ATOM 0 HG23 THR A 6 -0.521 2.738 4.975 1.00 1.08 H new ATOM 103 N PRO A 7 -2.717 6.125 5.130 1.00 0.71 N ATOM 104 CA PRO A 7 -3.659 7.125 5.661 1.00 0.85 C ATOM 105 C PRO A 7 -3.596 8.467 4.943 1.00 0.81 C ATOM 106 O PRO A 7 -2.557 8.855 4.417 1.00 0.76 O ATOM 107 CB PRO A 7 -3.235 7.280 7.123 1.00 0.97 C ATOM 108 CG PRO A 7 -1.811 6.863 7.143 1.00 1.03 C ATOM 109 CD PRO A 7 -1.705 5.750 6.139 1.00 0.76 C ATOM 0 HA PRO A 7 -4.690 6.798 5.528 1.00 0.85 H new ATOM 0 HB2 PRO A 7 -3.352 8.309 7.463 1.00 0.97 H new ATOM 0 HB3 PRO A 7 -3.841 6.656 7.780 1.00 0.97 H new ATOM 0 HG2 PRO A 7 -1.155 7.693 6.880 1.00 1.03 H new ATOM 0 HG3 PRO A 7 -1.515 6.525 8.136 1.00 1.03 H new ATOM 0 HD2 PRO A 7 -0.706 5.688 5.707 1.00 0.76 H new ATOM 0 HD3 PRO A 7 -1.919 4.779 6.586 1.00 0.76 H new ATOM 117 N ILE A 8 -4.732 9.167 4.958 1.00 0.89 N ATOM 118 CA ILE A 8 -4.895 10.481 4.329 1.00 0.90 C ATOM 119 C ILE A 8 -3.588 11.267 4.215 1.00 0.81 C ATOM 120 O ILE A 8 -3.249 11.730 3.124 1.00 0.77 O ATOM 121 CB ILE A 8 -5.937 11.320 5.094 1.00 1.04 C ATOM 122 CG1 ILE A 8 -7.294 10.615 5.072 1.00 1.15 C ATOM 123 CG2 ILE A 8 -6.032 12.726 4.514 1.00 1.08 C ATOM 124 CD1 ILE A 8 -7.957 10.612 3.714 1.00 1.82 C ATOM 0 H ILE A 8 -5.580 8.832 5.415 1.00 0.89 H new ATOM 0 HA ILE A 8 -5.241 10.288 3.313 1.00 0.90 H new ATOM 0 HB ILE A 8 -5.619 11.416 6.132 1.00 1.04 H new ATOM 0 HG12 ILE A 8 -7.164 9.585 5.405 1.00 1.15 H new ATOM 0 HG13 ILE A 8 -7.957 11.100 5.789 1.00 1.15 H new ATOM 0 HG21 ILE A 8 -6.774 13.300 5.070 1.00 1.08 H new ATOM 0 HG22 ILE A 8 -5.062 13.217 4.590 1.00 1.08 H new ATOM 0 HG23 ILE A 8 -6.329 12.668 3.467 1.00 1.08 H new ATOM 0 HD11 ILE A 8 -8.914 10.095 3.778 1.00 1.82 H new ATOM 0 HD12 ILE A 8 -8.121 11.639 3.387 1.00 1.82 H new ATOM 0 HD13 ILE A 8 -7.315 10.100 2.997 1.00 1.82 H new ATOM 136 N PRO A 9 -2.842 11.467 5.325 1.00 0.81 N ATOM 137 CA PRO A 9 -1.568 12.193 5.282 1.00 0.75 C ATOM 138 C PRO A 9 -0.475 11.400 4.580 1.00 0.61 C ATOM 139 O PRO A 9 0.679 11.416 5.003 1.00 0.56 O ATOM 140 CB PRO A 9 -1.217 12.380 6.757 1.00 0.84 C ATOM 141 CG PRO A 9 -1.881 11.237 7.434 1.00 0.89 C ATOM 142 CD PRO A 9 -3.176 11.044 6.702 1.00 0.90 C ATOM 0 HA PRO A 9 -1.651 13.126 4.725 1.00 0.75 H new ATOM 0 HB2 PRO A 9 -0.139 12.365 6.915 1.00 0.84 H new ATOM 0 HB3 PRO A 9 -1.582 13.335 7.136 1.00 0.84 H new ATOM 0 HG2 PRO A 9 -1.264 10.339 7.387 1.00 0.89 H new ATOM 0 HG3 PRO A 9 -2.053 11.450 8.489 1.00 0.89 H new ATOM 0 HD2 PRO A 9 -3.509 10.007 6.737 1.00 0.90 H new ATOM 0 HD3 PRO A 9 -3.975 11.650 7.128 1.00 0.90 H new ATOM 150 N ILE A 10 -0.852 10.692 3.519 1.00 0.58 N ATOM 151 CA ILE A 10 0.088 9.905 2.748 1.00 0.46 C ATOM 152 C ILE A 10 1.360 10.694 2.484 1.00 0.36 C ATOM 153 O ILE A 10 1.394 11.579 1.630 1.00 0.40 O ATOM 154 CB ILE A 10 -0.527 9.447 1.412 1.00 0.52 C ATOM 155 CG1 ILE A 10 -1.706 8.508 1.681 1.00 0.68 C ATOM 156 CG2 ILE A 10 0.529 8.767 0.557 1.00 0.54 C ATOM 157 CD1 ILE A 10 -2.484 8.109 0.448 1.00 0.61 C ATOM 0 H ILE A 10 -1.812 10.652 3.176 1.00 0.58 H new ATOM 0 HA ILE A 10 0.332 9.020 3.336 1.00 0.46 H new ATOM 0 HB ILE A 10 -0.896 10.315 0.866 1.00 0.52 H new ATOM 0 HG12 ILE A 10 -1.333 7.607 2.167 1.00 0.68 H new ATOM 0 HG13 ILE A 10 -2.385 8.991 2.383 1.00 0.68 H new ATOM 0 HG21 ILE A 10 0.084 8.447 -0.385 1.00 0.54 H new ATOM 0 HG22 ILE A 10 1.340 9.467 0.356 1.00 0.54 H new ATOM 0 HG23 ILE A 10 0.922 7.899 1.086 1.00 0.54 H new ATOM 0 HD11 ILE A 10 -3.300 7.444 0.732 1.00 0.61 H new ATOM 0 HD12 ILE A 10 -2.892 9.000 -0.029 1.00 0.61 H new ATOM 0 HD13 ILE A 10 -1.822 7.595 -0.249 1.00 0.61 H new ATOM 169 N THR A 11 2.401 10.365 3.232 1.00 0.30 N ATOM 170 CA THR A 11 3.679 11.041 3.105 1.00 0.27 C ATOM 171 C THR A 11 4.770 10.071 2.681 1.00 0.22 C ATOM 172 O THR A 11 4.582 8.852 2.720 1.00 0.24 O ATOM 173 CB THR A 11 4.092 11.717 4.426 1.00 0.33 C ATOM 174 OG1 THR A 11 3.894 10.815 5.521 1.00 0.38 O ATOM 175 CG2 THR A 11 3.294 12.993 4.656 1.00 0.39 C ATOM 0 H THR A 11 2.384 9.629 3.938 1.00 0.30 H new ATOM 0 HA THR A 11 3.558 11.806 2.338 1.00 0.27 H new ATOM 0 HB THR A 11 5.148 11.979 4.360 1.00 0.33 H new ATOM 0 HG1 THR A 11 4.160 11.252 6.357 1.00 0.38 H new ATOM 0 HG21 THR A 11 3.604 13.452 5.595 1.00 0.39 H new ATOM 0 HG22 THR A 11 3.474 13.688 3.836 1.00 0.39 H new ATOM 0 HG23 THR A 11 2.231 12.754 4.702 1.00 0.39 H new ATOM 183 N SER A 12 5.907 10.626 2.275 1.00 0.21 N ATOM 184 CA SER A 12 7.045 9.825 1.840 1.00 0.20 C ATOM 185 C SER A 12 8.029 9.619 2.988 1.00 0.25 C ATOM 186 O SER A 12 8.386 10.567 3.686 1.00 0.37 O ATOM 187 CB SER A 12 7.740 10.496 0.655 1.00 0.26 C ATOM 188 OG SER A 12 9.083 10.061 0.535 1.00 0.58 O ATOM 0 H SER A 12 6.065 11.633 2.238 1.00 0.21 H new ATOM 0 HA SER A 12 6.680 8.848 1.524 1.00 0.20 H new ATOM 0 HB2 SER A 12 7.198 10.270 -0.263 1.00 0.26 H new ATOM 0 HB3 SER A 12 7.715 11.578 0.781 1.00 0.26 H new ATOM 0 HG SER A 12 9.503 10.504 -0.231 1.00 0.58 H new ATOM 194 N GLU A 13 8.466 8.375 3.179 1.00 0.19 N ATOM 195 CA GLU A 13 9.388 8.052 4.264 1.00 0.26 C ATOM 196 C GLU A 13 10.388 6.988 3.837 1.00 0.19 C ATOM 197 O GLU A 13 10.134 6.224 2.907 1.00 0.16 O ATOM 198 CB GLU A 13 8.617 7.575 5.496 1.00 0.36 C ATOM 199 CG GLU A 13 7.786 8.664 6.154 1.00 1.32 C ATOM 200 CD GLU A 13 7.100 8.189 7.419 1.00 1.92 C ATOM 201 OE1 GLU A 13 7.726 8.260 8.497 1.00 2.36 O ATOM 202 OE2 GLU A 13 5.935 7.748 7.332 1.00 2.55 O ATOM 0 H GLU A 13 8.198 7.579 2.600 1.00 0.19 H new ATOM 0 HA GLU A 13 9.937 8.959 4.515 1.00 0.26 H new ATOM 0 HB2 GLU A 13 7.961 6.753 5.208 1.00 0.36 H new ATOM 0 HB3 GLU A 13 9.323 7.178 6.225 1.00 0.36 H new ATOM 0 HG2 GLU A 13 8.428 9.513 6.390 1.00 1.32 H new ATOM 0 HG3 GLU A 13 7.034 9.019 5.449 1.00 1.32 H new ATOM 209 N THR A 14 11.520 6.934 4.528 1.00 0.23 N ATOM 210 CA THR A 14 12.551 5.958 4.218 1.00 0.20 C ATOM 211 C THR A 14 12.236 4.613 4.867 1.00 0.21 C ATOM 212 O THR A 14 11.665 4.559 5.956 1.00 0.24 O ATOM 213 CB THR A 14 13.938 6.435 4.684 1.00 0.23 C ATOM 214 OG1 THR A 14 14.173 7.774 4.229 1.00 0.29 O ATOM 215 CG2 THR A 14 15.028 5.519 4.152 1.00 0.25 C ATOM 0 H THR A 14 11.745 7.555 5.305 1.00 0.23 H new ATOM 0 HA THR A 14 12.568 5.842 3.134 1.00 0.20 H new ATOM 0 HB THR A 14 13.961 6.411 5.773 1.00 0.23 H new ATOM 0 HG1 THR A 14 15.057 8.072 4.531 1.00 0.29 H new ATOM 0 HG21 THR A 14 16.000 5.874 4.493 1.00 0.25 H new ATOM 0 HG22 THR A 14 14.863 4.506 4.518 1.00 0.25 H new ATOM 0 HG23 THR A 14 15.004 5.519 3.062 1.00 0.25 H new ATOM 223 N CYS A 15 12.611 3.534 4.190 1.00 0.23 N ATOM 224 CA CYS A 15 12.365 2.190 4.694 1.00 0.29 C ATOM 225 C CYS A 15 13.203 1.898 5.932 1.00 0.28 C ATOM 226 O CYS A 15 14.037 2.706 6.342 1.00 0.29 O ATOM 227 CB CYS A 15 12.666 1.154 3.612 1.00 0.35 C ATOM 228 SG CYS A 15 11.437 1.103 2.269 1.00 0.81 S ATOM 0 H CYS A 15 13.088 3.565 3.289 1.00 0.23 H new ATOM 0 HA CYS A 15 11.313 2.129 4.971 1.00 0.29 H new ATOM 0 HB2 CYS A 15 13.646 1.365 3.185 1.00 0.35 H new ATOM 0 HB3 CYS A 15 12.725 0.168 4.074 1.00 0.35 H new ATOM 233 N ALA A 16 12.969 0.731 6.517 1.00 0.34 N ATOM 234 CA ALA A 16 13.692 0.301 7.705 1.00 0.36 C ATOM 235 C ALA A 16 15.032 -0.323 7.321 1.00 0.32 C ATOM 236 O ALA A 16 15.226 -0.714 6.169 1.00 0.29 O ATOM 237 CB ALA A 16 12.848 -0.693 8.494 1.00 0.39 C ATOM 0 H ALA A 16 12.277 0.060 6.184 1.00 0.34 H new ATOM 0 HA ALA A 16 13.889 1.172 8.331 1.00 0.36 H new ATOM 0 HB1 ALA A 16 13.395 -1.011 9.382 1.00 0.39 H new ATOM 0 HB2 ALA A 16 11.913 -0.219 8.794 1.00 0.39 H new ATOM 0 HB3 ALA A 16 12.631 -1.561 7.871 1.00 0.39 H new ATOM 243 N PRO A 17 15.983 -0.422 8.271 1.00 0.38 N ATOM 244 CA PRO A 17 17.295 -1.014 8.000 1.00 0.40 C ATOM 245 C PRO A 17 17.173 -2.441 7.481 1.00 0.35 C ATOM 246 O PRO A 17 16.534 -3.287 8.106 1.00 0.36 O ATOM 247 CB PRO A 17 18.003 -0.994 9.361 1.00 0.50 C ATOM 248 CG PRO A 17 16.920 -0.783 10.365 1.00 0.61 C ATOM 249 CD PRO A 17 15.863 0.024 9.668 1.00 0.47 C ATOM 0 HA PRO A 17 17.837 -0.466 7.229 1.00 0.40 H new ATOM 0 HB2 PRO A 17 18.531 -1.930 9.543 1.00 0.50 H new ATOM 0 HB3 PRO A 17 18.743 -0.195 9.407 1.00 0.50 H new ATOM 0 HG2 PRO A 17 16.519 -1.735 10.712 1.00 0.61 H new ATOM 0 HG3 PRO A 17 17.298 -0.257 11.242 1.00 0.61 H new ATOM 0 HD2 PRO A 17 14.870 -0.174 10.072 1.00 0.47 H new ATOM 0 HD3 PRO A 17 16.040 1.095 9.768 1.00 0.47 H new ATOM 257 N GLY A 18 17.790 -2.699 6.335 1.00 0.36 N ATOM 258 CA GLY A 18 17.728 -4.022 5.740 1.00 0.35 C ATOM 259 C GLY A 18 16.734 -4.088 4.597 1.00 0.32 C ATOM 260 O GLY A 18 16.866 -4.920 3.699 1.00 0.34 O ATOM 0 H GLY A 18 18.333 -2.016 5.806 1.00 0.36 H new ATOM 0 HA2 GLY A 18 18.717 -4.302 5.376 1.00 0.35 H new ATOM 0 HA3 GLY A 18 17.451 -4.749 6.503 1.00 0.35 H new ATOM 264 N GLN A 19 15.735 -3.209 4.631 1.00 0.28 N ATOM 265 CA GLN A 19 14.715 -3.168 3.588 1.00 0.26 C ATOM 266 C GLN A 19 15.271 -2.526 2.321 1.00 0.20 C ATOM 267 O GLN A 19 16.406 -2.046 2.306 1.00 0.41 O ATOM 268 CB GLN A 19 13.486 -2.387 4.065 1.00 0.40 C ATOM 269 CG GLN A 19 13.049 -2.732 5.478 1.00 0.48 C ATOM 270 CD GLN A 19 12.380 -4.085 5.567 1.00 0.59 C ATOM 271 OE1 GLN A 19 13.025 -5.099 5.834 1.00 1.44 O ATOM 272 NE2 GLN A 19 11.077 -4.103 5.331 1.00 0.53 N ATOM 0 H GLN A 19 15.611 -2.516 5.369 1.00 0.28 H new ATOM 0 HA GLN A 19 14.418 -4.193 3.366 1.00 0.26 H new ATOM 0 HB2 GLN A 19 13.703 -1.320 4.012 1.00 0.40 H new ATOM 0 HB3 GLN A 19 12.658 -2.578 3.382 1.00 0.40 H new ATOM 0 HG2 GLN A 19 13.917 -2.716 6.137 1.00 0.48 H new ATOM 0 HG3 GLN A 19 12.362 -1.967 5.839 1.00 0.48 H new ATOM 0 HE21 GLN A 19 10.586 -3.236 5.114 1.00 0.53 H new ATOM 0 HE22 GLN A 19 10.564 -4.984 5.367 1.00 0.53 H new ATOM 281 N ASN A 20 14.470 -2.521 1.260 1.00 0.19 N ATOM 282 CA ASN A 20 14.889 -1.935 -0.009 1.00 0.21 C ATOM 283 C ASN A 20 13.711 -1.825 -0.973 1.00 0.17 C ATOM 284 O ASN A 20 13.746 -1.043 -1.923 1.00 0.21 O ATOM 285 CB ASN A 20 16.003 -2.775 -0.639 1.00 0.36 C ATOM 286 CG ASN A 20 16.784 -2.014 -1.696 1.00 1.26 C ATOM 287 OD1 ASN A 20 16.250 -1.132 -2.366 1.00 2.05 O ATOM 288 ND2 ASN A 20 18.059 -2.353 -1.847 1.00 2.02 N ATOM 0 H ASN A 20 13.529 -2.915 1.253 1.00 0.19 H new ATOM 0 HA ASN A 20 15.267 -0.932 0.189 1.00 0.21 H new ATOM 0 HB2 ASN A 20 16.686 -3.109 0.142 1.00 0.36 H new ATOM 0 HB3 ASN A 20 15.569 -3.669 -1.087 1.00 0.36 H new ATOM 0 HD21 ASN A 20 18.635 -1.875 -2.540 1.00 2.02 H new ATOM 0 HD22 ASN A 20 18.462 -3.091 -1.270 1.00 2.02 H new ATOM 295 N LEU A 21 12.664 -2.608 -0.724 1.00 0.18 N ATOM 296 CA LEU A 21 11.487 -2.598 -1.580 1.00 0.18 C ATOM 297 C LEU A 21 10.256 -2.137 -0.812 1.00 0.21 C ATOM 298 O LEU A 21 10.260 -2.071 0.413 1.00 0.39 O ATOM 299 CB LEU A 21 11.245 -3.997 -2.148 1.00 0.21 C ATOM 300 CG LEU A 21 10.335 -4.051 -3.374 1.00 0.70 C ATOM 301 CD1 LEU A 21 11.049 -3.486 -4.585 1.00 1.20 C ATOM 302 CD2 LEU A 21 9.889 -5.476 -3.644 1.00 1.31 C ATOM 0 H LEU A 21 12.609 -3.255 0.063 1.00 0.18 H new ATOM 0 HA LEU A 21 11.666 -1.898 -2.396 1.00 0.18 H new ATOM 0 HB2 LEU A 21 12.207 -4.437 -2.409 1.00 0.21 H new ATOM 0 HB3 LEU A 21 10.812 -4.620 -1.365 1.00 0.21 H new ATOM 0 HG LEU A 21 9.452 -3.444 -3.174 1.00 0.70 H new ATOM 0 HD11 LEU A 21 10.388 -3.531 -5.451 1.00 1.20 H new ATOM 0 HD12 LEU A 21 11.326 -2.449 -4.393 1.00 1.20 H new ATOM 0 HD13 LEU A 21 11.947 -4.071 -4.783 1.00 1.20 H new ATOM 0 HD21 LEU A 21 9.242 -5.495 -4.521 1.00 1.31 H new ATOM 0 HD22 LEU A 21 10.762 -6.103 -3.824 1.00 1.31 H new ATOM 0 HD23 LEU A 21 9.342 -5.856 -2.781 1.00 1.31 H new ATOM 314 N CYS A 22 9.215 -1.794 -1.554 1.00 0.20 N ATOM 315 CA CYS A 22 7.953 -1.360 -0.965 1.00 0.21 C ATOM 316 C CYS A 22 6.806 -2.167 -1.553 1.00 0.20 C ATOM 317 O CYS A 22 6.974 -2.833 -2.578 1.00 0.31 O ATOM 318 CB CYS A 22 7.743 0.137 -1.191 1.00 0.24 C ATOM 319 SG CYS A 22 8.941 1.169 -0.296 1.00 0.35 S ATOM 0 H CYS A 22 9.218 -1.807 -2.574 1.00 0.20 H new ATOM 0 HA CYS A 22 7.983 -1.533 0.111 1.00 0.21 H new ATOM 0 HB2 CYS A 22 7.814 0.351 -2.257 1.00 0.24 H new ATOM 0 HB3 CYS A 22 6.735 0.407 -0.878 1.00 0.24 H new ATOM 324 N TYR A 23 5.642 -2.108 -0.920 1.00 0.21 N ATOM 325 CA TYR A 23 4.502 -2.873 -1.395 1.00 0.20 C ATOM 326 C TYR A 23 3.198 -2.118 -1.213 1.00 0.19 C ATOM 327 O TYR A 23 3.053 -1.292 -0.307 1.00 0.20 O ATOM 328 CB TYR A 23 4.429 -4.220 -0.669 1.00 0.22 C ATOM 329 CG TYR A 23 4.082 -4.111 0.799 1.00 0.21 C ATOM 330 CD1 TYR A 23 2.761 -4.005 1.213 1.00 0.22 C ATOM 331 CD2 TYR A 23 5.077 -4.111 1.771 1.00 0.22 C ATOM 332 CE1 TYR A 23 2.441 -3.901 2.553 1.00 0.23 C ATOM 333 CE2 TYR A 23 4.766 -4.009 3.108 1.00 0.23 C ATOM 334 CZ TYR A 23 3.443 -3.916 3.497 1.00 0.23 C ATOM 335 OH TYR A 23 3.133 -3.801 4.833 1.00 0.25 O ATOM 0 H TYR A 23 5.465 -1.546 -0.088 1.00 0.21 H new ATOM 0 HA TYR A 23 4.644 -3.041 -2.463 1.00 0.20 H new ATOM 0 HB2 TYR A 23 3.686 -4.847 -1.162 1.00 0.22 H new ATOM 0 HB3 TYR A 23 5.389 -4.727 -0.768 1.00 0.22 H new ATOM 0 HD1 TYR A 23 1.971 -4.004 0.476 1.00 0.22 H new ATOM 0 HD2 TYR A 23 6.111 -4.192 1.471 1.00 0.22 H new ATOM 0 HE1 TYR A 23 1.409 -3.808 2.859 1.00 0.23 H new ATOM 0 HE2 TYR A 23 5.552 -4.002 3.849 1.00 0.23 H new ATOM 0 HH TYR A 23 2.361 -4.369 5.040 1.00 0.25 H new ATOM 345 N THR A 24 2.256 -2.421 -2.092 1.00 0.18 N ATOM 346 CA THR A 24 0.936 -1.818 -2.064 1.00 0.18 C ATOM 347 C THR A 24 -0.121 -2.911 -1.924 1.00 0.16 C ATOM 348 O THR A 24 -0.434 -3.608 -2.890 1.00 0.18 O ATOM 349 CB THR A 24 0.664 -1.008 -3.345 1.00 0.22 C ATOM 350 OG1 THR A 24 1.680 -0.014 -3.521 1.00 0.26 O ATOM 351 CG2 THR A 24 -0.699 -0.341 -3.285 1.00 0.25 C ATOM 0 H THR A 24 2.387 -3.094 -2.847 1.00 0.18 H new ATOM 0 HA THR A 24 0.891 -1.139 -1.212 1.00 0.18 H new ATOM 0 HB THR A 24 0.677 -1.695 -4.191 1.00 0.22 H new ATOM 0 HG1 THR A 24 2.429 -0.201 -2.917 1.00 0.26 H new ATOM 0 HG21 THR A 24 -0.868 0.225 -4.201 1.00 0.25 H new ATOM 0 HG22 THR A 24 -1.472 -1.102 -3.181 1.00 0.25 H new ATOM 0 HG23 THR A 24 -0.737 0.334 -2.430 1.00 0.25 H new ATOM 359 N LYS A 25 -0.677 -3.047 -0.727 1.00 0.16 N ATOM 360 CA LYS A 25 -1.671 -4.083 -0.452 1.00 0.17 C ATOM 361 C LYS A 25 -3.091 -3.567 -0.621 1.00 0.16 C ATOM 362 O LYS A 25 -3.522 -2.669 0.093 1.00 0.19 O ATOM 363 CB LYS A 25 -1.502 -4.601 0.978 1.00 0.23 C ATOM 364 CG LYS A 25 -1.245 -6.095 1.073 1.00 0.35 C ATOM 365 CD LYS A 25 0.200 -6.375 1.441 1.00 0.60 C ATOM 366 CE LYS A 25 0.426 -7.845 1.759 1.00 0.69 C ATOM 367 NZ LYS A 25 0.600 -8.658 0.525 1.00 0.75 N ATOM 0 H LYS A 25 -0.458 -2.453 0.072 1.00 0.16 H new ATOM 0 HA LYS A 25 -1.508 -4.886 -1.171 1.00 0.17 H new ATOM 0 HB2 LYS A 25 -0.674 -4.071 1.449 1.00 0.23 H new ATOM 0 HB3 LYS A 25 -2.400 -4.361 1.548 1.00 0.23 H new ATOM 0 HG2 LYS A 25 -1.906 -6.535 1.820 1.00 0.35 H new ATOM 0 HG3 LYS A 25 -1.480 -6.570 0.120 1.00 0.35 H new ATOM 0 HD2 LYS A 25 0.849 -6.077 0.618 1.00 0.60 H new ATOM 0 HD3 LYS A 25 0.480 -5.769 2.303 1.00 0.60 H new ATOM 0 HE2 LYS A 25 1.309 -7.949 2.390 1.00 0.69 H new ATOM 0 HE3 LYS A 25 -0.420 -8.227 2.330 1.00 0.69 H new ATOM 0 HZ1 LYS A 25 0.481 -9.666 0.753 1.00 0.75 H new ATOM 0 HZ2 LYS A 25 -0.111 -8.376 -0.180 1.00 0.75 H new ATOM 0 HZ3 LYS A 25 1.552 -8.501 0.138 1.00 0.75 H new ATOM 381 N THR A 26 -3.816 -4.148 -1.568 1.00 0.18 N ATOM 382 CA THR A 26 -5.201 -3.760 -1.810 1.00 0.21 C ATOM 383 C THR A 26 -6.137 -4.885 -1.384 1.00 0.24 C ATOM 384 O THR A 26 -5.961 -6.031 -1.792 1.00 0.28 O ATOM 385 CB THR A 26 -5.454 -3.422 -3.290 1.00 0.26 C ATOM 386 OG1 THR A 26 -5.613 -4.625 -4.049 1.00 0.35 O ATOM 387 CG2 THR A 26 -4.306 -2.606 -3.863 1.00 0.31 C ATOM 0 H THR A 26 -3.470 -4.887 -2.180 1.00 0.18 H new ATOM 0 HA THR A 26 -5.396 -2.864 -1.221 1.00 0.21 H new ATOM 0 HB THR A 26 -6.367 -2.830 -3.352 1.00 0.26 H new ATOM 0 HG1 THR A 26 -5.671 -5.391 -3.440 1.00 0.35 H new ATOM 0 HG21 THR A 26 -4.508 -2.379 -4.910 1.00 0.31 H new ATOM 0 HG22 THR A 26 -4.206 -1.676 -3.303 1.00 0.31 H new ATOM 0 HG23 THR A 26 -3.380 -3.177 -3.787 1.00 0.31 H new ATOM 395 N TRP A 27 -7.132 -4.563 -0.563 1.00 0.25 N ATOM 396 CA TRP A 27 -8.060 -5.584 -0.078 1.00 0.31 C ATOM 397 C TRP A 27 -9.317 -4.979 0.554 1.00 0.37 C ATOM 398 O TRP A 27 -9.406 -3.771 0.792 1.00 0.38 O ATOM 399 CB TRP A 27 -7.345 -6.470 0.954 1.00 0.32 C ATOM 400 CG TRP A 27 -6.588 -5.666 1.971 1.00 0.30 C ATOM 401 CD1 TRP A 27 -6.881 -4.400 2.364 1.00 0.31 C ATOM 402 CD2 TRP A 27 -5.428 -6.052 2.721 1.00 0.32 C ATOM 403 NE1 TRP A 27 -5.978 -3.963 3.284 1.00 0.32 N ATOM 404 CE2 TRP A 27 -5.082 -4.954 3.532 1.00 0.32 C ATOM 405 CE3 TRP A 27 -4.646 -7.205 2.791 1.00 0.35 C ATOM 406 CZ2 TRP A 27 -3.998 -4.973 4.396 1.00 0.36 C ATOM 407 CZ3 TRP A 27 -3.567 -7.218 3.656 1.00 0.39 C ATOM 408 CH2 TRP A 27 -3.254 -6.109 4.446 1.00 0.39 C ATOM 0 H TRP A 27 -7.317 -3.619 -0.223 1.00 0.25 H new ATOM 0 HA TRP A 27 -8.379 -6.174 -0.937 1.00 0.31 H new ATOM 0 HB2 TRP A 27 -8.079 -7.096 1.462 1.00 0.32 H new ATOM 0 HB3 TRP A 27 -6.657 -7.140 0.439 1.00 0.32 H new ATOM 0 HD1 TRP A 27 -7.715 -3.820 1.997 1.00 0.31 H new ATOM 0 HE1 TRP A 27 -5.974 -3.040 3.718 1.00 0.32 H new ATOM 0 HE3 TRP A 27 -4.878 -8.068 2.184 1.00 0.35 H new ATOM 0 HZ2 TRP A 27 -3.754 -4.116 5.007 1.00 0.36 H new ATOM 0 HZ3 TRP A 27 -2.953 -8.104 3.722 1.00 0.39 H new ATOM 0 HH2 TRP A 27 -2.403 -6.156 5.110 1.00 0.39 H new ATOM 419 N CYS A 28 -10.285 -5.850 0.805 1.00 0.45 N ATOM 420 CA CYS A 28 -11.550 -5.476 1.431 1.00 0.54 C ATOM 421 C CYS A 28 -12.275 -6.723 1.931 1.00 0.62 C ATOM 422 O CYS A 28 -12.684 -7.570 1.136 1.00 0.64 O ATOM 423 CB CYS A 28 -12.432 -4.711 0.442 1.00 0.59 C ATOM 424 SG CYS A 28 -14.213 -5.099 0.563 1.00 1.31 S ATOM 0 H CYS A 28 -10.216 -6.842 0.579 1.00 0.45 H new ATOM 0 HA CYS A 28 -11.340 -4.825 2.280 1.00 0.54 H new ATOM 0 HB2 CYS A 28 -12.294 -3.642 0.602 1.00 0.59 H new ATOM 0 HB3 CYS A 28 -12.093 -4.928 -0.571 1.00 0.59 H new ATOM 0 HG CYS A 28 -14.377 -6.389 0.570 1.00 1.31 H new ATOM 534 N LYS A 37 -12.749 0.742 1.825 1.00 0.68 N ATOM 535 CA LYS A 37 -11.613 0.087 1.217 1.00 0.57 C ATOM 536 C LYS A 37 -10.366 0.211 2.089 1.00 0.52 C ATOM 537 O LYS A 37 -10.041 1.297 2.570 1.00 0.60 O ATOM 538 CB LYS A 37 -11.347 0.697 -0.157 1.00 0.62 C ATOM 539 CG LYS A 37 -12.450 0.438 -1.167 1.00 0.84 C ATOM 540 CD LYS A 37 -12.498 -1.021 -1.593 1.00 1.27 C ATOM 541 CE LYS A 37 -11.317 -1.381 -2.482 1.00 1.92 C ATOM 542 NZ LYS A 37 -11.411 -2.778 -2.990 1.00 2.59 N ATOM 0 HA LYS A 37 -11.846 -0.973 1.113 1.00 0.57 H new ATOM 0 HB2 LYS A 37 -11.214 1.773 -0.047 1.00 0.62 H new ATOM 0 HB3 LYS A 37 -10.410 0.298 -0.546 1.00 0.62 H new ATOM 0 HG2 LYS A 37 -13.410 0.722 -0.737 1.00 0.84 H new ATOM 0 HG3 LYS A 37 -12.295 1.067 -2.043 1.00 0.84 H new ATOM 0 HD2 LYS A 37 -12.498 -1.659 -0.709 1.00 1.27 H new ATOM 0 HD3 LYS A 37 -13.429 -1.215 -2.126 1.00 1.27 H new ATOM 0 HE2 LYS A 37 -11.273 -0.690 -3.324 1.00 1.92 H new ATOM 0 HE3 LYS A 37 -10.390 -1.260 -1.921 1.00 1.92 H new ATOM 0 HZ1 LYS A 37 -10.588 -2.985 -3.592 1.00 2.59 H new ATOM 0 HZ2 LYS A 37 -11.428 -3.439 -2.187 1.00 2.59 H new ATOM 0 HZ3 LYS A 37 -12.283 -2.887 -3.547 1.00 2.59 H new ATOM 556 N VAL A 38 -9.672 -0.907 2.290 1.00 0.44 N ATOM 557 CA VAL A 38 -8.453 -0.913 3.091 1.00 0.42 C ATOM 558 C VAL A 38 -7.252 -1.171 2.199 1.00 0.33 C ATOM 559 O VAL A 38 -7.349 -1.899 1.213 1.00 0.29 O ATOM 560 CB VAL A 38 -8.500 -1.978 4.206 1.00 0.50 C ATOM 561 CG1 VAL A 38 -7.263 -1.909 5.100 1.00 1.00 C ATOM 562 CG2 VAL A 38 -9.754 -1.801 5.034 1.00 1.21 C ATOM 0 H VAL A 38 -9.933 -1.817 1.910 1.00 0.44 H new ATOM 0 HA VAL A 38 -8.367 0.065 3.564 1.00 0.42 H new ATOM 0 HB VAL A 38 -8.513 -2.960 3.734 1.00 0.50 H new ATOM 0 HG11 VAL A 38 -7.330 -2.673 5.874 1.00 1.00 H new ATOM 0 HG12 VAL A 38 -6.370 -2.079 4.499 1.00 1.00 H new ATOM 0 HG13 VAL A 38 -7.205 -0.925 5.566 1.00 1.00 H new ATOM 0 HG21 VAL A 38 -9.781 -2.556 5.820 1.00 1.21 H new ATOM 0 HG22 VAL A 38 -9.755 -0.809 5.485 1.00 1.21 H new ATOM 0 HG23 VAL A 38 -10.630 -1.911 4.395 1.00 1.21 H new ATOM 572 N ILE A 39 -6.130 -0.552 2.534 1.00 0.33 N ATOM 573 CA ILE A 39 -4.907 -0.719 1.760 1.00 0.28 C ATOM 574 C ILE A 39 -3.679 -0.557 2.655 1.00 0.33 C ATOM 575 O ILE A 39 -3.562 0.424 3.389 1.00 0.55 O ATOM 576 CB ILE A 39 -4.852 0.278 0.579 1.00 0.32 C ATOM 577 CG1 ILE A 39 -5.890 -0.104 -0.482 1.00 0.31 C ATOM 578 CG2 ILE A 39 -3.458 0.320 -0.027 1.00 0.36 C ATOM 579 CD1 ILE A 39 -6.057 0.926 -1.576 1.00 0.40 C ATOM 0 H ILE A 39 -6.040 0.071 3.337 1.00 0.33 H new ATOM 0 HA ILE A 39 -4.907 -1.728 1.348 1.00 0.28 H new ATOM 0 HB ILE A 39 -5.086 1.274 0.955 1.00 0.32 H new ATOM 0 HG12 ILE A 39 -5.602 -1.054 -0.932 1.00 0.31 H new ATOM 0 HG13 ILE A 39 -6.852 -0.261 0.005 1.00 0.31 H new ATOM 0 HG21 ILE A 39 -3.443 1.028 -0.856 1.00 0.36 H new ATOM 0 HG22 ILE A 39 -2.741 0.634 0.731 1.00 0.36 H new ATOM 0 HG23 ILE A 39 -3.190 -0.672 -0.392 1.00 0.36 H new ATOM 0 HD11 ILE A 39 -6.808 0.583 -2.287 1.00 0.40 H new ATOM 0 HD12 ILE A 39 -6.376 1.872 -1.139 1.00 0.40 H new ATOM 0 HD13 ILE A 39 -5.107 1.067 -2.091 1.00 0.40 H new ATOM 591 N GLU A 40 -2.768 -1.525 2.589 1.00 0.22 N ATOM 592 CA GLU A 40 -1.560 -1.500 3.413 1.00 0.24 C ATOM 593 C GLU A 40 -0.302 -1.213 2.594 1.00 0.26 C ATOM 594 O GLU A 40 0.070 -1.990 1.719 1.00 0.54 O ATOM 595 CB GLU A 40 -1.394 -2.835 4.144 1.00 0.28 C ATOM 596 CG GLU A 40 -0.190 -2.874 5.071 1.00 0.62 C ATOM 597 CD GLU A 40 -0.033 -4.212 5.766 1.00 1.31 C ATOM 598 OE1 GLU A 40 0.642 -5.099 5.204 1.00 2.21 O ATOM 599 OE2 GLU A 40 -0.588 -4.373 6.874 1.00 1.43 O ATOM 0 H GLU A 40 -2.842 -2.336 1.975 1.00 0.22 H new ATOM 0 HA GLU A 40 -1.682 -0.690 4.132 1.00 0.24 H new ATOM 0 HB2 GLU A 40 -2.295 -3.037 4.723 1.00 0.28 H new ATOM 0 HB3 GLU A 40 -1.302 -3.634 3.408 1.00 0.28 H new ATOM 0 HG2 GLU A 40 0.712 -2.658 4.498 1.00 0.62 H new ATOM 0 HG3 GLU A 40 -0.287 -2.089 5.820 1.00 0.62 H new ATOM 606 N LEU A 41 0.358 -0.102 2.904 1.00 0.19 N ATOM 607 CA LEU A 41 1.591 0.276 2.222 1.00 0.22 C ATOM 608 C LEU A 41 2.762 0.140 3.181 1.00 0.21 C ATOM 609 O LEU A 41 2.622 0.388 4.379 1.00 0.29 O ATOM 610 CB LEU A 41 1.522 1.715 1.694 1.00 0.34 C ATOM 611 CG LEU A 41 0.282 2.062 0.868 1.00 0.36 C ATOM 612 CD1 LEU A 41 0.442 3.420 0.196 1.00 1.06 C ATOM 613 CD2 LEU A 41 0.000 0.986 -0.168 1.00 1.30 C ATOM 0 H LEU A 41 0.059 0.554 3.625 1.00 0.19 H new ATOM 0 HA LEU A 41 1.726 -0.390 1.370 1.00 0.22 H new ATOM 0 HB2 LEU A 41 1.572 2.396 2.543 1.00 0.34 H new ATOM 0 HB3 LEU A 41 2.406 1.901 1.084 1.00 0.34 H new ATOM 0 HG LEU A 41 -0.569 2.113 1.547 1.00 0.36 H new ATOM 0 HD11 LEU A 41 -0.452 3.646 -0.386 1.00 1.06 H new ATOM 0 HD12 LEU A 41 0.583 4.188 0.957 1.00 1.06 H new ATOM 0 HD13 LEU A 41 1.309 3.399 -0.464 1.00 1.06 H new ATOM 0 HD21 LEU A 41 -0.886 1.257 -0.742 1.00 1.30 H new ATOM 0 HD22 LEU A 41 0.853 0.895 -0.840 1.00 1.30 H new ATOM 0 HD23 LEU A 41 -0.170 0.033 0.334 1.00 1.30 H new ATOM 625 N GLY A 42 3.915 -0.252 2.660 1.00 0.21 N ATOM 626 CA GLY A 42 5.078 -0.411 3.518 1.00 0.22 C ATOM 627 C GLY A 42 6.324 -0.845 2.775 1.00 0.20 C ATOM 628 O GLY A 42 6.401 -0.736 1.553 1.00 0.24 O ATOM 0 H GLY A 42 4.069 -0.461 1.674 1.00 0.21 H new ATOM 0 HA2 GLY A 42 5.277 0.533 4.024 1.00 0.22 H new ATOM 0 HA3 GLY A 42 4.851 -1.146 4.291 1.00 0.22 H new ATOM 632 N CYS A 43 7.304 -1.337 3.530 1.00 0.21 N ATOM 633 CA CYS A 43 8.566 -1.785 2.966 1.00 0.21 C ATOM 634 C CYS A 43 8.762 -3.285 3.174 1.00 0.17 C ATOM 635 O CYS A 43 8.063 -3.907 3.974 1.00 0.22 O ATOM 636 CB CYS A 43 9.714 -1.009 3.608 1.00 0.26 C ATOM 637 SG CYS A 43 9.689 0.777 3.243 1.00 1.25 S ATOM 0 H CYS A 43 7.242 -1.434 4.543 1.00 0.21 H new ATOM 0 HA CYS A 43 8.553 -1.597 1.893 1.00 0.21 H new ATOM 0 HB2 CYS A 43 9.676 -1.150 4.688 1.00 0.26 H new ATOM 0 HB3 CYS A 43 10.660 -1.427 3.264 1.00 0.26 H new ATOM 642 N ALA A 44 9.720 -3.854 2.446 1.00 0.19 N ATOM 643 CA ALA A 44 10.017 -5.277 2.535 1.00 0.19 C ATOM 644 C ALA A 44 11.258 -5.628 1.728 1.00 0.18 C ATOM 645 O ALA A 44 11.510 -5.046 0.674 1.00 0.20 O ATOM 646 CB ALA A 44 8.826 -6.098 2.062 1.00 0.23 C ATOM 0 H ALA A 44 10.306 -3.345 1.784 1.00 0.19 H new ATOM 0 HA ALA A 44 10.215 -5.517 3.580 1.00 0.19 H new ATOM 0 HB1 ALA A 44 9.064 -7.159 2.135 1.00 0.23 H new ATOM 0 HB2 ALA A 44 7.960 -5.877 2.686 1.00 0.23 H new ATOM 0 HB3 ALA A 44 8.600 -5.847 1.026 1.00 0.23 H new ATOM 652 N ALA A 45 12.033 -6.581 2.233 1.00 0.19 N ATOM 653 CA ALA A 45 13.247 -7.015 1.556 1.00 0.21 C ATOM 654 C ALA A 45 12.931 -7.520 0.156 1.00 0.20 C ATOM 655 O ALA A 45 13.770 -7.459 -0.743 1.00 0.22 O ATOM 656 CB ALA A 45 13.941 -8.100 2.365 1.00 0.24 C ATOM 0 H ALA A 45 11.841 -7.067 3.109 1.00 0.19 H new ATOM 0 HA ALA A 45 13.917 -6.160 1.468 1.00 0.21 H new ATOM 0 HB1 ALA A 45 14.847 -8.416 1.848 1.00 0.24 H new ATOM 0 HB2 ALA A 45 14.202 -7.710 3.349 1.00 0.24 H new ATOM 0 HB3 ALA A 45 13.272 -8.953 2.479 1.00 0.24 H new ATOM 662 N THR A 46 11.709 -8.011 -0.019 1.00 0.19 N ATOM 663 CA THR A 46 11.266 -8.534 -1.304 1.00 0.21 C ATOM 664 C THR A 46 9.753 -8.427 -1.447 1.00 0.20 C ATOM 665 O THR A 46 9.025 -8.422 -0.454 1.00 0.22 O ATOM 666 CB THR A 46 11.675 -10.008 -1.482 1.00 0.24 C ATOM 667 OG1 THR A 46 11.463 -10.725 -0.261 1.00 0.25 O ATOM 668 CG2 THR A 46 13.132 -10.128 -1.904 1.00 0.31 C ATOM 0 H THR A 46 11.005 -8.057 0.718 1.00 0.19 H new ATOM 0 HA THR A 46 11.750 -7.931 -2.073 1.00 0.21 H new ATOM 0 HB THR A 46 11.056 -10.438 -2.269 1.00 0.24 H new ATOM 0 HG1 THR A 46 11.724 -11.662 -0.382 1.00 0.25 H new ATOM 0 HG21 THR A 46 13.391 -11.180 -2.022 1.00 0.31 H new ATOM 0 HG22 THR A 46 13.280 -9.610 -2.851 1.00 0.31 H new ATOM 0 HG23 THR A 46 13.770 -9.680 -1.142 1.00 0.31 H new ATOM 676 N CYS A 47 9.290 -8.334 -2.691 1.00 0.21 N ATOM 677 CA CYS A 47 7.863 -8.233 -2.979 1.00 0.24 C ATOM 678 C CYS A 47 7.063 -9.294 -2.220 1.00 0.25 C ATOM 679 O CYS A 47 7.439 -10.466 -2.203 1.00 0.32 O ATOM 680 CB CYS A 47 7.615 -8.386 -4.481 1.00 0.29 C ATOM 681 SG CYS A 47 5.852 -8.422 -4.941 1.00 0.32 S ATOM 0 H CYS A 47 9.886 -8.327 -3.519 1.00 0.21 H new ATOM 0 HA CYS A 47 7.529 -7.249 -2.650 1.00 0.24 H new ATOM 0 HB2 CYS A 47 8.100 -7.562 -5.005 1.00 0.29 H new ATOM 0 HB3 CYS A 47 8.089 -9.305 -4.825 1.00 0.29 H new ATOM 686 N PRO A 48 5.947 -8.896 -1.578 1.00 0.27 N ATOM 687 CA PRO A 48 5.094 -9.819 -0.824 1.00 0.33 C ATOM 688 C PRO A 48 4.127 -10.582 -1.723 1.00 0.36 C ATOM 689 O PRO A 48 3.908 -10.206 -2.876 1.00 0.36 O ATOM 690 CB PRO A 48 4.331 -8.878 0.102 1.00 0.38 C ATOM 691 CG PRO A 48 4.169 -7.640 -0.701 1.00 0.49 C ATOM 692 CD PRO A 48 5.425 -7.513 -1.523 1.00 0.35 C ATOM 0 HA PRO A 48 5.666 -10.592 -0.310 1.00 0.33 H new ATOM 0 HB2 PRO A 48 3.367 -9.296 0.390 1.00 0.38 H new ATOM 0 HB3 PRO A 48 4.884 -8.688 1.022 1.00 0.38 H new ATOM 0 HG2 PRO A 48 3.288 -7.702 -1.340 1.00 0.49 H new ATOM 0 HG3 PRO A 48 4.035 -6.771 -0.056 1.00 0.49 H new ATOM 0 HD2 PRO A 48 5.214 -7.124 -2.519 1.00 0.35 H new ATOM 0 HD3 PRO A 48 6.140 -6.833 -1.060 1.00 0.35 H new ATOM 700 N THR A 49 3.550 -11.653 -1.190 1.00 0.42 N ATOM 701 CA THR A 49 2.604 -12.469 -1.941 1.00 0.49 C ATOM 702 C THR A 49 1.175 -12.244 -1.465 1.00 0.50 C ATOM 703 O THR A 49 0.945 -11.791 -0.342 1.00 0.54 O ATOM 704 CB THR A 49 2.937 -13.968 -1.829 1.00 0.63 C ATOM 705 OG1 THR A 49 3.319 -14.287 -0.486 1.00 0.69 O ATOM 706 CG2 THR A 49 4.053 -14.347 -2.789 1.00 0.68 C ATOM 0 H THR A 49 3.722 -11.977 -0.238 1.00 0.42 H new ATOM 0 HA THR A 49 2.689 -12.161 -2.983 1.00 0.49 H new ATOM 0 HB THR A 49 2.046 -14.537 -2.094 1.00 0.63 H new ATOM 0 HG1 THR A 49 3.527 -15.243 -0.423 1.00 0.69 H new ATOM 0 HG21 THR A 49 4.271 -15.411 -2.692 1.00 0.68 H new ATOM 0 HG22 THR A 49 3.742 -14.132 -3.811 1.00 0.68 H new ATOM 0 HG23 THR A 49 4.947 -13.770 -2.553 1.00 0.68 H new ATOM 714 N VAL A 50 0.219 -12.563 -2.329 1.00 0.54 N ATOM 715 CA VAL A 50 -1.195 -12.399 -2.006 1.00 0.58 C ATOM 716 C VAL A 50 -2.034 -13.525 -2.602 1.00 0.75 C ATOM 717 O VAL A 50 -1.505 -14.431 -3.245 1.00 0.84 O ATOM 718 CB VAL A 50 -1.733 -11.047 -2.508 1.00 0.50 C ATOM 719 CG1 VAL A 50 -1.277 -9.922 -1.597 1.00 0.42 C ATOM 720 CG2 VAL A 50 -1.300 -10.794 -3.945 1.00 0.57 C ATOM 0 H VAL A 50 0.397 -12.938 -3.261 1.00 0.54 H new ATOM 0 HA VAL A 50 -1.275 -12.431 -0.919 1.00 0.58 H new ATOM 0 HB VAL A 50 -2.822 -11.081 -2.487 1.00 0.50 H new ATOM 0 HG11 VAL A 50 -1.667 -8.974 -1.967 1.00 0.42 H new ATOM 0 HG12 VAL A 50 -1.649 -10.098 -0.588 1.00 0.42 H new ATOM 0 HG13 VAL A 50 -0.188 -9.885 -1.581 1.00 0.42 H new ATOM 0 HG21 VAL A 50 -1.691 -9.833 -4.279 1.00 0.57 H new ATOM 0 HG22 VAL A 50 -0.211 -10.781 -4.000 1.00 0.57 H new ATOM 0 HG23 VAL A 50 -1.687 -11.586 -4.586 1.00 0.57 H new ATOM 730 N GLU A 51 -3.347 -13.462 -2.384 1.00 0.81 N ATOM 731 CA GLU A 51 -4.253 -14.485 -2.896 1.00 0.98 C ATOM 732 C GLU A 51 -5.217 -13.915 -3.941 1.00 0.93 C ATOM 733 O GLU A 51 -4.796 -13.203 -4.854 1.00 0.92 O ATOM 734 CB GLU A 51 -5.018 -15.142 -1.744 1.00 1.09 C ATOM 735 CG GLU A 51 -5.678 -14.155 -0.797 1.00 0.99 C ATOM 736 CD GLU A 51 -6.289 -14.838 0.411 1.00 1.22 C ATOM 737 OE1 GLU A 51 -7.328 -15.512 0.250 1.00 1.39 O ATOM 738 OE2 GLU A 51 -5.730 -14.697 1.519 1.00 1.31 O ATOM 0 H GLU A 51 -3.804 -12.717 -1.859 1.00 0.81 H new ATOM 0 HA GLU A 51 -3.652 -15.246 -3.394 1.00 0.98 H new ATOM 0 HB2 GLU A 51 -5.783 -15.799 -2.158 1.00 1.09 H new ATOM 0 HB3 GLU A 51 -4.331 -15.770 -1.177 1.00 1.09 H new ATOM 0 HG2 GLU A 51 -4.940 -13.425 -0.464 1.00 0.99 H new ATOM 0 HG3 GLU A 51 -6.453 -13.605 -1.331 1.00 0.99 H new ATOM 745 N SER A 52 -6.508 -14.228 -3.810 1.00 0.98 N ATOM 746 CA SER A 52 -7.504 -13.770 -4.770 1.00 0.97 C ATOM 747 C SER A 52 -8.139 -12.433 -4.388 1.00 0.78 C ATOM 748 O SER A 52 -7.827 -11.403 -4.984 1.00 0.75 O ATOM 749 CB SER A 52 -8.593 -14.831 -4.943 1.00 1.11 C ATOM 750 OG SER A 52 -9.579 -14.404 -5.866 1.00 1.15 O ATOM 0 H SER A 52 -6.883 -14.795 -3.050 1.00 0.98 H new ATOM 0 HA SER A 52 -6.979 -13.612 -5.712 1.00 0.97 H new ATOM 0 HB2 SER A 52 -8.146 -15.763 -5.289 1.00 1.11 H new ATOM 0 HB3 SER A 52 -9.058 -15.039 -3.980 1.00 1.11 H new ATOM 0 HG SER A 52 -10.262 -15.100 -5.960 1.00 1.15 H new ATOM 756 N TYR A 53 -9.035 -12.455 -3.401 1.00 0.73 N ATOM 757 CA TYR A 53 -9.734 -11.242 -2.976 1.00 0.62 C ATOM 758 C TYR A 53 -8.772 -10.087 -2.726 1.00 0.57 C ATOM 759 O TYR A 53 -9.143 -8.922 -2.872 1.00 0.72 O ATOM 760 CB TYR A 53 -10.588 -11.507 -1.728 1.00 0.64 C ATOM 761 CG TYR A 53 -9.805 -11.667 -0.439 1.00 0.69 C ATOM 762 CD1 TYR A 53 -9.350 -10.558 0.269 1.00 0.66 C ATOM 763 CD2 TYR A 53 -9.542 -12.928 0.080 1.00 0.93 C ATOM 764 CE1 TYR A 53 -8.651 -10.705 1.452 1.00 0.77 C ATOM 765 CE2 TYR A 53 -8.842 -13.081 1.262 1.00 1.05 C ATOM 766 CZ TYR A 53 -8.401 -11.968 1.945 1.00 0.94 C ATOM 767 OH TYR A 53 -7.707 -12.116 3.123 1.00 1.10 O ATOM 0 H TYR A 53 -9.293 -13.295 -2.883 1.00 0.73 H new ATOM 0 HA TYR A 53 -10.393 -10.952 -3.794 1.00 0.62 H new ATOM 0 HB2 TYR A 53 -11.294 -10.685 -1.607 1.00 0.64 H new ATOM 0 HB3 TYR A 53 -11.176 -12.410 -1.893 1.00 0.64 H new ATOM 0 HD1 TYR A 53 -9.546 -9.567 -0.112 1.00 0.66 H new ATOM 0 HD2 TYR A 53 -9.890 -13.803 -0.448 1.00 0.93 H new ATOM 0 HE1 TYR A 53 -8.302 -9.835 1.988 1.00 0.77 H new ATOM 0 HE2 TYR A 53 -8.641 -14.069 1.649 1.00 1.05 H new ATOM 0 HH TYR A 53 -7.616 -13.069 3.332 1.00 1.10 H new ATOM 777 N GLN A 54 -7.538 -10.405 -2.352 1.00 0.61 N ATOM 778 CA GLN A 54 -6.545 -9.374 -2.086 1.00 0.70 C ATOM 779 C GLN A 54 -5.538 -9.274 -3.228 1.00 0.66 C ATOM 780 O GLN A 54 -5.346 -10.225 -3.987 1.00 0.81 O ATOM 781 CB GLN A 54 -5.830 -9.660 -0.765 1.00 0.85 C ATOM 782 CG GLN A 54 -4.715 -10.684 -0.875 1.00 0.89 C ATOM 783 CD GLN A 54 -4.380 -11.320 0.457 1.00 1.62 C ATOM 784 OE1 GLN A 54 -3.222 -11.628 0.741 1.00 2.37 O ATOM 785 NE2 GLN A 54 -5.402 -11.539 1.273 1.00 1.90 N ATOM 0 H GLN A 54 -7.204 -11.361 -2.227 1.00 0.61 H new ATOM 0 HA GLN A 54 -7.059 -8.416 -2.008 1.00 0.70 H new ATOM 0 HB2 GLN A 54 -5.417 -8.728 -0.378 1.00 0.85 H new ATOM 0 HB3 GLN A 54 -6.561 -10.011 -0.037 1.00 0.85 H new ATOM 0 HG2 GLN A 54 -5.007 -11.461 -1.582 1.00 0.89 H new ATOM 0 HG3 GLN A 54 -3.824 -10.204 -1.279 1.00 0.89 H new ATOM 0 HE21 GLN A 54 -6.345 -11.266 0.994 1.00 1.90 H new ATOM 0 HE22 GLN A 54 -5.246 -11.980 2.179 1.00 1.90 H new ATOM 794 N ASP A 55 -4.898 -8.116 -3.339 1.00 0.50 N ATOM 795 CA ASP A 55 -3.912 -7.878 -4.383 1.00 0.46 C ATOM 796 C ASP A 55 -2.683 -7.197 -3.797 1.00 0.40 C ATOM 797 O ASP A 55 -2.716 -6.708 -2.668 1.00 0.38 O ATOM 798 CB ASP A 55 -4.505 -7.010 -5.494 1.00 0.49 C ATOM 799 CG ASP A 55 -3.872 -7.288 -6.844 1.00 0.70 C ATOM 800 OD1 ASP A 55 -4.343 -8.210 -7.542 1.00 0.90 O ATOM 801 OD2 ASP A 55 -2.905 -6.583 -7.202 1.00 0.84 O ATOM 0 H ASP A 55 -5.046 -7.324 -2.714 1.00 0.50 H new ATOM 0 HA ASP A 55 -3.621 -8.839 -4.807 1.00 0.46 H new ATOM 0 HB2 ASP A 55 -5.579 -7.187 -5.556 1.00 0.49 H new ATOM 0 HB3 ASP A 55 -4.369 -5.958 -5.242 1.00 0.49 H new ATOM 806 N ILE A 56 -1.600 -7.168 -4.562 1.00 0.38 N ATOM 807 CA ILE A 56 -0.371 -6.553 -4.103 1.00 0.34 C ATOM 808 C ILE A 56 0.426 -5.984 -5.274 1.00 0.33 C ATOM 809 O ILE A 56 0.319 -6.459 -6.405 1.00 0.36 O ATOM 810 CB ILE A 56 0.480 -7.589 -3.342 1.00 0.37 C ATOM 811 CG1 ILE A 56 0.854 -7.090 -1.952 1.00 0.62 C ATOM 812 CG2 ILE A 56 1.709 -7.985 -4.142 1.00 0.49 C ATOM 813 CD1 ILE A 56 1.609 -5.797 -1.959 1.00 0.55 C ATOM 0 H ILE A 56 -1.552 -7.564 -5.501 1.00 0.38 H new ATOM 0 HA ILE A 56 -0.627 -5.732 -3.433 1.00 0.34 H new ATOM 0 HB ILE A 56 -0.129 -8.484 -3.211 1.00 0.37 H new ATOM 0 HG12 ILE A 56 -0.055 -6.966 -1.363 1.00 0.62 H new ATOM 0 HG13 ILE A 56 1.456 -7.849 -1.453 1.00 0.62 H new ATOM 0 HG21 ILE A 56 2.289 -8.717 -3.580 1.00 0.49 H new ATOM 0 HG22 ILE A 56 1.400 -8.420 -5.092 1.00 0.49 H new ATOM 0 HG23 ILE A 56 2.321 -7.103 -4.329 1.00 0.49 H new ATOM 0 HD11 ILE A 56 1.840 -5.505 -0.935 1.00 0.55 H new ATOM 0 HD12 ILE A 56 2.536 -5.920 -2.519 1.00 0.55 H new ATOM 0 HD13 ILE A 56 1.001 -5.023 -2.428 1.00 0.55 H new ATOM 825 N LYS A 57 1.219 -4.962 -4.990 1.00 0.34 N ATOM 826 CA LYS A 57 2.057 -4.331 -6.005 1.00 0.36 C ATOM 827 C LYS A 57 3.441 -4.043 -5.436 1.00 0.33 C ATOM 828 O LYS A 57 3.569 -3.430 -4.378 1.00 0.53 O ATOM 829 CB LYS A 57 1.417 -3.036 -6.506 1.00 0.40 C ATOM 830 CG LYS A 57 0.000 -3.219 -7.028 1.00 1.32 C ATOM 831 CD LYS A 57 -0.605 -1.897 -7.472 1.00 1.62 C ATOM 832 CE LYS A 57 -2.010 -2.084 -8.021 1.00 2.06 C ATOM 833 NZ LYS A 57 -2.025 -2.972 -9.215 1.00 2.48 N ATOM 0 H LYS A 57 1.302 -4.549 -4.061 1.00 0.34 H new ATOM 0 HA LYS A 57 2.153 -5.017 -6.847 1.00 0.36 H new ATOM 0 HB2 LYS A 57 1.405 -2.309 -5.694 1.00 0.40 H new ATOM 0 HB3 LYS A 57 2.036 -2.618 -7.299 1.00 0.40 H new ATOM 0 HG2 LYS A 57 0.007 -3.917 -7.865 1.00 1.32 H new ATOM 0 HG3 LYS A 57 -0.621 -3.662 -6.249 1.00 1.32 H new ATOM 0 HD2 LYS A 57 -0.632 -1.206 -6.629 1.00 1.62 H new ATOM 0 HD3 LYS A 57 0.028 -1.444 -8.235 1.00 1.62 H new ATOM 0 HE2 LYS A 57 -2.649 -2.507 -7.246 1.00 2.06 H new ATOM 0 HE3 LYS A 57 -2.429 -1.113 -8.285 1.00 2.06 H new ATOM 0 HZ1 LYS A 57 -2.936 -2.876 -9.708 1.00 2.48 H new ATOM 0 HZ2 LYS A 57 -1.253 -2.702 -9.858 1.00 2.48 H new ATOM 0 HZ3 LYS A 57 -1.896 -3.959 -8.915 1.00 2.48 H new ATOM 847 N CYS A 58 4.475 -4.484 -6.142 1.00 0.23 N ATOM 848 CA CYS A 58 5.846 -4.279 -5.682 1.00 0.21 C ATOM 849 C CYS A 58 6.578 -3.237 -6.512 1.00 0.17 C ATOM 850 O CYS A 58 6.458 -3.194 -7.736 1.00 0.29 O ATOM 851 CB CYS A 58 6.624 -5.592 -5.708 1.00 0.31 C ATOM 852 SG CYS A 58 5.694 -7.005 -6.385 1.00 1.04 S ATOM 0 H CYS A 58 4.394 -4.982 -7.028 1.00 0.23 H new ATOM 0 HA CYS A 58 5.785 -3.911 -4.658 1.00 0.21 H new ATOM 0 HB2 CYS A 58 7.529 -5.452 -6.299 1.00 0.31 H new ATOM 0 HB3 CYS A 58 6.940 -5.833 -4.693 1.00 0.31 H new ATOM 857 N CYS A 59 7.345 -2.408 -5.819 1.00 0.20 N ATOM 858 CA CYS A 59 8.133 -1.354 -6.448 1.00 0.22 C ATOM 859 C CYS A 59 9.204 -0.867 -5.488 1.00 0.18 C ATOM 860 O CYS A 59 9.188 -1.204 -4.307 1.00 0.30 O ATOM 861 CB CYS A 59 7.250 -0.182 -6.882 1.00 0.38 C ATOM 862 SG CYS A 59 6.438 -0.414 -8.498 1.00 0.68 S ATOM 0 H CYS A 59 7.440 -2.446 -4.804 1.00 0.20 H new ATOM 0 HA CYS A 59 8.604 -1.770 -7.339 1.00 0.22 H new ATOM 0 HB2 CYS A 59 6.484 -0.019 -6.124 1.00 0.38 H new ATOM 0 HB3 CYS A 59 7.858 0.722 -6.920 1.00 0.38 H new ATOM 867 N SER A 60 10.124 -0.062 -5.994 1.00 0.20 N ATOM 868 CA SER A 60 11.210 0.457 -5.173 1.00 0.21 C ATOM 869 C SER A 60 11.283 1.979 -5.263 1.00 0.16 C ATOM 870 O SER A 60 12.365 2.558 -5.354 1.00 0.22 O ATOM 871 CB SER A 60 12.537 -0.172 -5.601 1.00 0.31 C ATOM 872 OG SER A 60 13.608 0.291 -4.796 1.00 1.22 O ATOM 0 H SER A 60 10.142 0.247 -6.966 1.00 0.20 H new ATOM 0 HA SER A 60 11.014 0.192 -4.134 1.00 0.21 H new ATOM 0 HB2 SER A 60 12.468 -1.257 -5.529 1.00 0.31 H new ATOM 0 HB3 SER A 60 12.735 0.066 -6.646 1.00 0.31 H new ATOM 0 HG SER A 60 13.647 1.269 -4.835 1.00 1.22 H new ATOM 878 N THR A 61 10.117 2.617 -5.227 1.00 0.17 N ATOM 879 CA THR A 61 10.033 4.070 -5.296 1.00 0.18 C ATOM 880 C THR A 61 8.645 4.553 -4.887 1.00 0.15 C ATOM 881 O THR A 61 7.642 3.896 -5.169 1.00 0.15 O ATOM 882 CB THR A 61 10.351 4.589 -6.711 1.00 0.24 C ATOM 883 OG1 THR A 61 10.194 6.012 -6.758 1.00 1.25 O ATOM 884 CG2 THR A 61 9.444 3.939 -7.745 1.00 1.07 C ATOM 0 H THR A 61 9.215 2.147 -5.150 1.00 0.17 H new ATOM 0 HA THR A 61 10.775 4.465 -4.603 1.00 0.18 H new ATOM 0 HB THR A 61 11.384 4.330 -6.944 1.00 0.24 H new ATOM 0 HG1 THR A 61 10.400 6.334 -7.660 1.00 1.25 H new ATOM 0 HG21 THR A 61 9.689 4.322 -8.736 1.00 1.07 H new ATOM 0 HG22 THR A 61 9.588 2.859 -7.728 1.00 1.07 H new ATOM 0 HG23 THR A 61 8.404 4.170 -7.513 1.00 1.07 H new ATOM 892 N ASP A 62 8.596 5.698 -4.214 1.00 0.17 N ATOM 893 CA ASP A 62 7.335 6.269 -3.761 1.00 0.18 C ATOM 894 C ASP A 62 6.387 6.520 -4.930 1.00 0.17 C ATOM 895 O ASP A 62 5.169 6.429 -4.784 1.00 0.18 O ATOM 896 CB ASP A 62 7.587 7.575 -3.006 1.00 0.23 C ATOM 897 CG ASP A 62 8.213 8.640 -3.885 1.00 0.25 C ATOM 898 OD1 ASP A 62 9.459 8.683 -3.969 1.00 0.29 O ATOM 899 OD2 ASP A 62 7.459 9.432 -4.487 1.00 0.28 O ATOM 0 H ASP A 62 9.419 6.250 -3.970 1.00 0.17 H new ATOM 0 HA ASP A 62 6.865 5.549 -3.091 1.00 0.18 H new ATOM 0 HB2 ASP A 62 6.644 7.947 -2.605 1.00 0.23 H new ATOM 0 HB3 ASP A 62 8.240 7.380 -2.156 1.00 0.23 H new ATOM 904 N ASP A 63 6.952 6.829 -6.092 1.00 0.22 N ATOM 905 CA ASP A 63 6.155 7.100 -7.285 1.00 0.27 C ATOM 906 C ASP A 63 5.338 5.877 -7.699 1.00 0.25 C ATOM 907 O ASP A 63 4.526 5.947 -8.623 1.00 0.32 O ATOM 908 CB ASP A 63 7.061 7.539 -8.438 1.00 0.36 C ATOM 909 CG ASP A 63 6.276 7.955 -9.667 1.00 1.08 C ATOM 910 OD1 ASP A 63 5.853 9.128 -9.732 1.00 1.39 O ATOM 911 OD2 ASP A 63 6.087 7.107 -10.565 1.00 1.76 O ATOM 0 H ASP A 63 7.960 6.898 -6.234 1.00 0.22 H new ATOM 0 HA ASP A 63 5.460 7.905 -7.046 1.00 0.27 H new ATOM 0 HB2 ASP A 63 7.684 8.371 -8.110 1.00 0.36 H new ATOM 0 HB3 ASP A 63 7.733 6.722 -8.699 1.00 0.36 H new ATOM 916 N CYS A 64 5.550 4.757 -7.013 1.00 0.25 N ATOM 917 CA CYS A 64 4.830 3.526 -7.322 1.00 0.28 C ATOM 918 C CYS A 64 4.190 2.923 -6.072 1.00 0.25 C ATOM 919 O CYS A 64 3.668 1.809 -6.113 1.00 0.31 O ATOM 920 CB CYS A 64 5.777 2.510 -7.964 1.00 0.32 C ATOM 921 SG CYS A 64 4.957 0.977 -8.516 1.00 0.41 S ATOM 0 H CYS A 64 6.213 4.677 -6.242 1.00 0.25 H new ATOM 0 HA CYS A 64 4.033 3.773 -8.023 1.00 0.28 H new ATOM 0 HB2 CYS A 64 6.267 2.976 -8.819 1.00 0.32 H new ATOM 0 HB3 CYS A 64 6.558 2.254 -7.248 1.00 0.32 H new ATOM 926 N ASN A 65 4.221 3.659 -4.963 1.00 0.24 N ATOM 927 CA ASN A 65 3.635 3.161 -3.721 1.00 0.24 C ATOM 928 C ASN A 65 2.911 4.261 -2.929 1.00 0.25 C ATOM 929 O ASN A 65 3.131 4.389 -1.723 1.00 0.35 O ATOM 930 CB ASN A 65 4.728 2.535 -2.852 1.00 0.25 C ATOM 931 CG ASN A 65 4.203 1.417 -1.974 1.00 0.67 C ATOM 932 OD1 ASN A 65 4.169 0.257 -2.385 1.00 1.59 O ATOM 933 ND2 ASN A 65 3.794 1.756 -0.757 1.00 0.46 N ATOM 0 H ASN A 65 4.638 4.587 -4.898 1.00 0.24 H new ATOM 0 HA ASN A 65 2.890 2.412 -3.990 1.00 0.24 H new ATOM 0 HB2 ASN A 65 5.520 2.148 -3.493 1.00 0.25 H new ATOM 0 HB3 ASN A 65 5.175 3.306 -2.224 1.00 0.25 H new ATOM 0 HD21 ASN A 65 3.434 1.043 -0.123 1.00 0.46 H new ATOM 0 HD22 ASN A 65 3.840 2.730 -0.456 1.00 0.46 H new ATOM 940 N PRO A 66 2.040 5.073 -3.588 1.00 0.25 N ATOM 941 CA PRO A 66 1.277 6.144 -2.942 1.00 0.29 C ATOM 942 C PRO A 66 -0.056 5.673 -2.373 1.00 0.31 C ATOM 943 O PRO A 66 -0.272 5.687 -1.164 1.00 0.64 O ATOM 944 CB PRO A 66 1.030 7.146 -4.084 1.00 0.34 C ATOM 945 CG PRO A 66 1.596 6.518 -5.319 1.00 0.46 C ATOM 946 CD PRO A 66 1.743 5.057 -5.017 1.00 0.30 C ATOM 0 HA PRO A 66 1.819 6.554 -2.089 1.00 0.29 H new ATOM 0 HB2 PRO A 66 -0.035 7.347 -4.202 1.00 0.34 H new ATOM 0 HB3 PRO A 66 1.513 8.101 -3.876 1.00 0.34 H new ATOM 0 HG2 PRO A 66 0.936 6.674 -6.172 1.00 0.46 H new ATOM 0 HG3 PRO A 66 2.558 6.961 -5.575 1.00 0.46 H new ATOM 0 HD2 PRO A 66 0.832 4.501 -5.239 1.00 0.30 H new ATOM 0 HD3 PRO A 66 2.545 4.599 -5.596 1.00 0.30 H new ATOM 954 N HIS A 67 -0.953 5.304 -3.272 1.00 0.26 N ATOM 955 CA HIS A 67 -2.271 4.828 -2.925 1.00 0.30 C ATOM 956 C HIS A 67 -3.050 4.448 -4.190 1.00 0.39 C ATOM 957 O HIS A 67 -3.281 5.297 -5.051 1.00 0.56 O ATOM 958 CB HIS A 67 -3.006 5.930 -2.193 1.00 0.39 C ATOM 959 CG HIS A 67 -3.923 5.425 -1.131 1.00 0.44 C ATOM 960 ND1 HIS A 67 -5.261 5.752 -1.057 1.00 0.59 N ATOM 961 CD2 HIS A 67 -3.676 4.607 -0.087 1.00 0.46 C ATOM 962 CE1 HIS A 67 -5.798 5.154 -0.008 1.00 0.64 C ATOM 963 NE2 HIS A 67 -4.856 4.453 0.597 1.00 0.56 N ATOM 0 H HIS A 67 -0.778 5.329 -4.277 1.00 0.26 H new ATOM 0 HA HIS A 67 -2.183 3.945 -2.291 1.00 0.30 H new ATOM 0 HB2 HIS A 67 -2.278 6.606 -1.743 1.00 0.39 H new ATOM 0 HB3 HIS A 67 -3.581 6.513 -2.912 1.00 0.39 H new ATOM 0 HD2 HIS A 67 -2.727 4.157 0.164 1.00 0.46 H new ATOM 0 HE1 HIS A 67 -6.830 5.226 0.302 1.00 0.64 H new ATOM 0 HE2 HIS A 67 -4.985 3.888 1.437 1.00 0.56 H new ATOM 972 N PRO A 68 -3.463 3.172 -4.325 1.00 0.43 N ATOM 973 CA PRO A 68 -4.219 2.701 -5.496 1.00 0.57 C ATOM 974 C PRO A 68 -5.435 3.567 -5.810 1.00 0.75 C ATOM 975 O PRO A 68 -5.892 3.615 -6.952 1.00 0.94 O ATOM 976 CB PRO A 68 -4.660 1.301 -5.070 1.00 0.71 C ATOM 977 CG PRO A 68 -3.589 0.856 -4.150 1.00 0.86 C ATOM 978 CD PRO A 68 -3.227 2.080 -3.362 1.00 0.53 C ATOM 0 HA PRO A 68 -3.620 2.731 -6.406 1.00 0.57 H new ATOM 0 HB2 PRO A 68 -5.630 1.321 -4.574 1.00 0.71 H new ATOM 0 HB3 PRO A 68 -4.754 0.634 -5.927 1.00 0.71 H new ATOM 0 HG2 PRO A 68 -3.936 0.054 -3.498 1.00 0.86 H new ATOM 0 HG3 PRO A 68 -2.730 0.471 -4.700 1.00 0.86 H new ATOM 0 HD2 PRO A 68 -3.847 2.185 -2.472 1.00 0.53 H new ATOM 0 HD3 PRO A 68 -2.190 2.053 -3.027 1.00 0.53 H new