USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 359 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 33 ASN : amide:sc= -1.18! C(o=0.056!,f=-9.8!) USER MOD Set 1.2: A 35 LYS NZ :NH3+ -124:sc= 1.24 (180deg=-0.858) USER MOD Single : A 1 ASP N :NH3+ -125:sc= 0.165 (180deg=-0.0154) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0184 USER MOD Single : A 6 ASN : amide:sc= 0.724 K(o=0.72,f=-6.2!) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ -174:sc= 1.3 (180deg=1.15) USER MOD Single : A 15 LYS NZ :NH3+ -144:sc= 1.08 (180deg=0.677) USER MOD Single : A 16 TYR OH : rot 180:sc= 0.686 USER MOD Single : A 18 SER OG : rot 89:sc= 1.26 USER MOD Single : A 22 THR OG1 : rot 95:sc= 1.19 USER MOD Single : A 29 SER OG : rot -110:sc= 0.461 USER MOD Single : A 40 ASN : amide:sc= -0.0731 K(o=-0.073,f=-1.2) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 5.468 13.342 7.921 1.00 0.00 N ATOM 2 CA ASP A 1 4.597 12.412 8.631 1.00 0.00 C ATOM 3 C ASP A 1 4.097 11.335 7.686 1.00 0.00 C ATOM 4 O ASP A 1 2.946 10.903 7.732 1.00 0.00 O ATOM 5 CB ASP A 1 3.422 13.159 9.276 1.00 0.00 C ATOM 6 CG ASP A 1 2.591 13.943 8.271 1.00 0.00 C ATOM 7 OD1 ASP A 1 3.171 14.782 7.542 1.00 0.00 O ATOM 8 OD2 ASP A 1 1.361 13.735 8.223 1.00 0.00 O ATOM 0 H1 ASP A 1 6.384 13.401 8.409 1.00 0.00 H new ATOM 0 H2 ASP A 1 5.615 13.006 6.948 1.00 0.00 H new ATOM 0 H3 ASP A 1 5.026 14.283 7.899 1.00 0.00 H new ATOM 0 HA ASP A 1 5.171 11.934 9.425 1.00 0.00 H new ATOM 0 HB2 ASP A 1 2.781 12.442 9.789 1.00 0.00 H new ATOM 0 HB3 ASP A 1 3.805 13.842 10.034 1.00 0.00 H new ATOM 14 N ARG A 2 5.001 10.895 6.840 1.00 0.00 N ATOM 15 CA ARG A 2 4.701 9.857 5.870 1.00 0.00 C ATOM 16 C ARG A 2 4.741 8.481 6.528 1.00 0.00 C ATOM 17 O ARG A 2 5.667 8.162 7.277 1.00 0.00 O ATOM 18 CB ARG A 2 5.666 9.929 4.680 1.00 0.00 C ATOM 19 CG ARG A 2 7.126 9.678 5.029 1.00 0.00 C ATOM 20 CD ARG A 2 8.036 10.014 3.856 1.00 0.00 C ATOM 21 NE ARG A 2 7.710 9.234 2.661 1.00 0.00 N ATOM 22 CZ ARG A 2 8.105 9.555 1.426 1.00 0.00 C ATOM 23 NH1 ARG A 2 8.853 10.637 1.216 1.00 0.00 N ATOM 24 NH2 ARG A 2 7.757 8.791 0.403 1.00 0.00 N ATOM 0 H ARG A 2 5.960 11.241 6.802 1.00 0.00 H new ATOM 0 HA ARG A 2 3.692 10.021 5.491 1.00 0.00 H new ATOM 0 HB2 ARG A 2 5.355 9.199 3.933 1.00 0.00 H new ATOM 0 HB3 ARG A 2 5.581 10.913 4.220 1.00 0.00 H new ATOM 0 HG2 ARG A 2 7.405 10.280 5.894 1.00 0.00 H new ATOM 0 HG3 ARG A 2 7.261 8.634 5.311 1.00 0.00 H new ATOM 0 HD2 ARG A 2 7.954 11.077 3.628 1.00 0.00 H new ATOM 0 HD3 ARG A 2 9.072 9.828 4.138 1.00 0.00 H new ATOM 0 HE ARG A 2 7.146 8.392 2.779 1.00 0.00 H new ATOM 0 HH11 ARG A 2 9.128 11.227 2.001 1.00 0.00 H new ATOM 0 HH12 ARG A 2 9.151 10.875 0.270 1.00 0.00 H new ATOM 0 HH21 ARG A 2 7.188 7.959 0.558 1.00 0.00 H new ATOM 0 HH22 ARG A 2 8.058 9.034 -0.541 1.00 0.00 H new ATOM 37 N ILE A 3 3.728 7.676 6.248 1.00 0.00 N ATOM 38 CA ILE A 3 3.634 6.340 6.811 1.00 0.00 C ATOM 39 C ILE A 3 4.531 5.363 6.059 1.00 0.00 C ATOM 40 O ILE A 3 4.593 5.373 4.828 1.00 0.00 O ATOM 41 CB ILE A 3 2.174 5.823 6.817 1.00 0.00 C ATOM 42 CG1 ILE A 3 2.106 4.379 7.332 1.00 0.00 C ATOM 43 CG2 ILE A 3 1.555 5.932 5.428 1.00 0.00 C ATOM 44 CD1 ILE A 3 0.698 3.835 7.444 1.00 0.00 C ATOM 0 H ILE A 3 2.956 7.927 5.631 1.00 0.00 H new ATOM 0 HA ILE A 3 3.975 6.405 7.844 1.00 0.00 H new ATOM 0 HB ILE A 3 1.597 6.451 7.496 1.00 0.00 H new ATOM 0 HG12 ILE A 3 2.681 3.738 6.664 1.00 0.00 H new ATOM 0 HG13 ILE A 3 2.583 4.330 8.311 1.00 0.00 H new ATOM 0 HG21 ILE A 3 0.530 5.563 5.457 1.00 0.00 H new ATOM 0 HG22 ILE A 3 1.557 6.974 5.110 1.00 0.00 H new ATOM 0 HG23 ILE A 3 2.135 5.336 4.723 1.00 0.00 H new ATOM 0 HD11 ILE A 3 0.732 2.810 7.814 1.00 0.00 H new ATOM 0 HD12 ILE A 3 0.124 4.452 8.135 1.00 0.00 H new ATOM 0 HD13 ILE A 3 0.223 3.851 6.463 1.00 0.00 H new ATOM 56 N ALA A 4 5.220 4.524 6.811 1.00 0.00 N ATOM 57 CA ALA A 4 6.111 3.537 6.230 1.00 0.00 C ATOM 58 C ALA A 4 5.355 2.250 5.937 1.00 0.00 C ATOM 59 O ALA A 4 4.844 1.597 6.848 1.00 0.00 O ATOM 60 CB ALA A 4 7.285 3.271 7.159 1.00 0.00 C ATOM 0 H ALA A 4 5.179 4.507 7.830 1.00 0.00 H new ATOM 0 HA ALA A 4 6.500 3.928 5.290 1.00 0.00 H new ATOM 0 HB1 ALA A 4 7.944 2.529 6.709 1.00 0.00 H new ATOM 0 HB2 ALA A 4 7.838 4.196 7.321 1.00 0.00 H new ATOM 0 HB3 ALA A 4 6.916 2.897 8.114 1.00 0.00 H new ATOM 66 N THR A 5 5.285 1.903 4.663 1.00 0.00 N ATOM 67 CA THR A 5 4.595 0.705 4.213 1.00 0.00 C ATOM 68 C THR A 5 4.777 0.575 2.703 1.00 0.00 C ATOM 69 O THR A 5 5.523 1.352 2.109 1.00 0.00 O ATOM 70 CB THR A 5 3.086 0.754 4.578 1.00 0.00 C ATOM 71 OG1 THR A 5 2.443 -0.484 4.249 1.00 0.00 O ATOM 72 CG2 THR A 5 2.382 1.900 3.865 1.00 0.00 C ATOM 0 H THR A 5 5.706 2.446 3.909 1.00 0.00 H new ATOM 0 HA THR A 5 5.021 -0.164 4.715 1.00 0.00 H new ATOM 0 HB THR A 5 3.016 0.918 5.653 1.00 0.00 H new ATOM 0 HG1 THR A 5 1.494 -0.433 4.488 1.00 0.00 H new ATOM 0 HG21 THR A 5 1.328 1.907 4.141 1.00 0.00 H new ATOM 0 HG22 THR A 5 2.840 2.845 4.156 1.00 0.00 H new ATOM 0 HG23 THR A 5 2.474 1.769 2.787 1.00 0.00 H new ATOM 80 N ASN A 6 4.102 -0.378 2.082 1.00 0.00 N ATOM 81 CA ASN A 6 4.203 -0.559 0.642 1.00 0.00 C ATOM 82 C ASN A 6 3.021 -1.378 0.141 1.00 0.00 C ATOM 83 O ASN A 6 2.062 -1.588 0.879 1.00 0.00 O ATOM 84 CB ASN A 6 5.548 -1.208 0.263 1.00 0.00 C ATOM 85 CG ASN A 6 5.532 -2.724 0.192 1.00 0.00 C ATOM 86 OD1 ASN A 6 5.116 -3.410 1.124 1.00 0.00 O ATOM 87 ND2 ASN A 6 6.001 -3.251 -0.928 1.00 0.00 N ATOM 0 H ASN A 6 3.480 -1.037 2.550 1.00 0.00 H new ATOM 0 HA ASN A 6 4.171 0.417 0.157 1.00 0.00 H new ATOM 0 HB2 ASN A 6 5.863 -0.817 -0.705 1.00 0.00 H new ATOM 0 HB3 ASN A 6 6.300 -0.901 0.990 1.00 0.00 H new ATOM 0 HD21 ASN A 6 6.027 -4.264 -1.043 1.00 0.00 H new ATOM 0 HD22 ASN A 6 6.336 -2.644 -1.676 1.00 0.00 H new ATOM 94 N CYS A 7 3.082 -1.828 -1.102 1.00 0.00 N ATOM 95 CA CYS A 7 2.000 -2.612 -1.684 1.00 0.00 C ATOM 96 C CYS A 7 1.748 -3.900 -0.895 1.00 0.00 C ATOM 97 O CYS A 7 0.608 -4.206 -0.549 1.00 0.00 O ATOM 98 CB CYS A 7 2.321 -2.942 -3.144 1.00 0.00 C ATOM 99 SG CYS A 7 2.698 -1.480 -4.165 1.00 0.00 S ATOM 0 H CYS A 7 3.869 -1.665 -1.729 1.00 0.00 H new ATOM 0 HA CYS A 7 1.091 -2.013 -1.639 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.171 -3.623 -3.174 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.474 -3.470 -3.582 1.00 0.00 H new ATOM 104 N CYS A 8 2.808 -4.657 -0.628 1.00 0.00 N ATOM 105 CA CYS A 8 2.683 -5.919 0.099 1.00 0.00 C ATOM 106 C CYS A 8 2.341 -5.697 1.571 1.00 0.00 C ATOM 107 O CYS A 8 1.504 -6.400 2.131 1.00 0.00 O ATOM 108 CB CYS A 8 3.970 -6.739 -0.022 1.00 0.00 C ATOM 109 SG CYS A 8 3.878 -8.379 0.769 1.00 0.00 S ATOM 0 H CYS A 8 3.761 -4.421 -0.903 1.00 0.00 H new ATOM 0 HA CYS A 8 1.861 -6.473 -0.354 1.00 0.00 H new ATOM 0 HB2 CYS A 8 4.209 -6.868 -1.078 1.00 0.00 H new ATOM 0 HB3 CYS A 8 4.791 -6.177 0.424 1.00 0.00 H new ATOM 114 N ALA A 9 2.998 -4.730 2.196 1.00 0.00 N ATOM 115 CA ALA A 9 2.759 -4.429 3.605 1.00 0.00 C ATOM 116 C ALA A 9 1.354 -3.877 3.816 1.00 0.00 C ATOM 117 O ALA A 9 0.732 -4.107 4.851 1.00 0.00 O ATOM 118 CB ALA A 9 3.797 -3.441 4.117 1.00 0.00 C ATOM 0 H ALA A 9 3.701 -4.139 1.752 1.00 0.00 H new ATOM 0 HA ALA A 9 2.847 -5.357 4.170 1.00 0.00 H new ATOM 0 HB1 ALA A 9 3.607 -3.226 5.168 1.00 0.00 H new ATOM 0 HB2 ALA A 9 4.793 -3.871 4.009 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.736 -2.518 3.541 1.00 0.00 H new ATOM 124 N GLY A 10 0.872 -3.134 2.827 1.00 0.00 N ATOM 125 CA GLY A 10 -0.444 -2.542 2.910 1.00 0.00 C ATOM 126 C GLY A 10 -1.568 -3.535 2.681 1.00 0.00 C ATOM 127 O GLY A 10 -1.334 -4.726 2.458 1.00 0.00 O ATOM 0 H GLY A 10 1.376 -2.931 1.964 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.567 -2.085 3.892 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.521 -1.742 2.174 1.00 0.00 H new ATOM 131 N THR A 11 -2.794 -3.037 2.736 1.00 0.00 N ATOM 132 CA THR A 11 -3.968 -3.866 2.542 1.00 0.00 C ATOM 133 C THR A 11 -4.672 -3.534 1.230 1.00 0.00 C ATOM 134 O THR A 11 -4.900 -2.360 0.917 1.00 0.00 O ATOM 135 CB THR A 11 -4.956 -3.686 3.710 1.00 0.00 C ATOM 136 OG1 THR A 11 -4.270 -3.881 4.953 1.00 0.00 O ATOM 137 CG2 THR A 11 -6.115 -4.666 3.605 1.00 0.00 C ATOM 0 H THR A 11 -3.000 -2.054 2.915 1.00 0.00 H new ATOM 0 HA THR A 11 -3.632 -4.902 2.505 1.00 0.00 H new ATOM 0 HB THR A 11 -5.360 -2.675 3.665 1.00 0.00 H new ATOM 0 HG1 THR A 11 -4.899 -3.765 5.696 1.00 0.00 H new ATOM 0 HG21 THR A 11 -6.796 -4.515 4.443 1.00 0.00 H new ATOM 0 HG22 THR A 11 -6.649 -4.499 2.669 1.00 0.00 H new ATOM 0 HG23 THR A 11 -5.732 -5.686 3.628 1.00 0.00 H new ATOM 145 N LYS A 12 -5.019 -4.578 0.478 1.00 0.00 N ATOM 146 CA LYS A 12 -5.711 -4.423 -0.796 1.00 0.00 C ATOM 147 C LYS A 12 -6.970 -3.585 -0.617 1.00 0.00 C ATOM 148 O LYS A 12 -7.794 -3.861 0.256 1.00 0.00 O ATOM 149 CB LYS A 12 -6.073 -5.790 -1.370 1.00 0.00 C ATOM 150 CG LYS A 12 -5.278 -6.154 -2.610 1.00 0.00 C ATOM 151 CD LYS A 12 -5.794 -5.443 -3.854 1.00 0.00 C ATOM 152 CE LYS A 12 -7.189 -5.917 -4.235 1.00 0.00 C ATOM 153 NZ LYS A 12 -7.599 -5.425 -5.578 1.00 0.00 N ATOM 0 H LYS A 12 -4.829 -5.547 0.734 1.00 0.00 H new ATOM 0 HA LYS A 12 -5.045 -3.912 -1.491 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -5.910 -6.551 -0.607 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -7.136 -5.804 -1.612 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -4.230 -5.898 -2.456 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.323 -7.232 -2.765 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.811 -4.367 -3.678 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -5.110 -5.620 -4.684 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -7.217 -7.007 -4.224 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.905 -5.573 -3.489 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -8.590 -5.685 -5.755 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -7.500 -4.390 -5.614 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.993 -5.856 -6.305 1.00 0.00 H new ATOM 166 N GLY A 13 -7.096 -2.550 -1.425 1.00 0.00 N ATOM 167 CA GLY A 13 -8.234 -1.666 -1.328 1.00 0.00 C ATOM 168 C GLY A 13 -7.798 -0.276 -0.929 1.00 0.00 C ATOM 169 O GLY A 13 -8.298 0.721 -1.455 1.00 0.00 O ATOM 0 H GLY A 13 -6.425 -2.304 -2.153 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -8.754 -1.629 -2.285 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -8.941 -2.055 -0.596 1.00 0.00 H new ATOM 173 N CYS A 14 -6.840 -0.210 -0.009 1.00 0.00 N ATOM 174 CA CYS A 14 -6.309 1.066 0.443 1.00 0.00 C ATOM 175 C CYS A 14 -5.450 1.661 -0.667 1.00 0.00 C ATOM 176 O CYS A 14 -4.602 0.980 -1.227 1.00 0.00 O ATOM 177 CB CYS A 14 -5.491 0.877 1.721 1.00 0.00 C ATOM 178 SG CYS A 14 -4.906 2.429 2.469 1.00 0.00 S ATOM 0 H CYS A 14 -6.418 -1.025 0.436 1.00 0.00 H new ATOM 0 HA CYS A 14 -7.128 1.748 0.670 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -6.097 0.341 2.451 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.630 0.247 1.498 1.00 0.00 H new ATOM 183 N LYS A 15 -5.692 2.915 -1.008 1.00 0.00 N ATOM 184 CA LYS A 15 -4.950 3.560 -2.087 1.00 0.00 C ATOM 185 C LYS A 15 -3.675 4.221 -1.572 1.00 0.00 C ATOM 186 O LYS A 15 -3.722 5.293 -0.975 1.00 0.00 O ATOM 187 CB LYS A 15 -5.843 4.599 -2.769 1.00 0.00 C ATOM 188 CG LYS A 15 -7.226 4.075 -3.131 1.00 0.00 C ATOM 189 CD LYS A 15 -7.170 2.972 -4.177 1.00 0.00 C ATOM 190 CE LYS A 15 -8.541 2.347 -4.394 1.00 0.00 C ATOM 191 NZ LYS A 15 -8.531 1.342 -5.492 1.00 0.00 N ATOM 0 H LYS A 15 -6.391 3.507 -0.559 1.00 0.00 H new ATOM 0 HA LYS A 15 -4.658 2.795 -2.807 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -5.952 5.460 -2.110 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -5.349 4.951 -3.675 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -7.715 3.697 -2.233 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -7.837 4.897 -3.505 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -6.800 3.379 -5.118 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -6.463 2.204 -3.862 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -8.872 1.871 -3.471 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -9.263 3.130 -4.626 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -9.430 1.387 -6.012 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -7.744 1.545 -6.141 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -8.411 0.390 -5.090 1.00 0.00 H new ATOM 204 N TYR A 16 -2.537 3.586 -1.813 1.00 0.00 N ATOM 205 CA TYR A 16 -1.254 4.124 -1.376 1.00 0.00 C ATOM 206 C TYR A 16 -0.624 4.978 -2.469 1.00 0.00 C ATOM 207 O TYR A 16 -0.512 4.551 -3.623 1.00 0.00 O ATOM 208 CB TYR A 16 -0.302 2.995 -0.963 1.00 0.00 C ATOM 209 CG TYR A 16 -0.858 2.117 0.136 1.00 0.00 C ATOM 210 CD1 TYR A 16 -1.646 1.012 -0.161 1.00 0.00 C ATOM 211 CD2 TYR A 16 -0.617 2.411 1.471 1.00 0.00 C ATOM 212 CE1 TYR A 16 -2.178 0.228 0.842 1.00 0.00 C ATOM 213 CE2 TYR A 16 -1.141 1.627 2.480 1.00 0.00 C ATOM 214 CZ TYR A 16 -1.924 0.539 2.161 1.00 0.00 C ATOM 215 OH TYR A 16 -2.463 -0.235 3.164 1.00 0.00 O ATOM 0 H TYR A 16 -2.475 2.697 -2.309 1.00 0.00 H new ATOM 0 HA TYR A 16 -1.434 4.757 -0.507 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -0.081 2.379 -1.834 1.00 0.00 H new ATOM 0 HB3 TYR A 16 0.642 3.428 -0.631 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -1.845 0.763 -1.193 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -0.010 3.267 1.725 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -2.791 -0.626 0.595 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -0.938 1.865 3.514 1.00 0.00 H new ATOM 0 HH TYR A 16 -2.186 0.119 4.035 1.00 0.00 H new ATOM 225 N PHE A 17 -0.222 6.188 -2.095 1.00 0.00 N ATOM 226 CA PHE A 17 0.395 7.129 -3.021 1.00 0.00 C ATOM 227 C PHE A 17 1.787 7.518 -2.547 1.00 0.00 C ATOM 228 O PHE A 17 2.077 7.505 -1.336 1.00 0.00 O ATOM 229 CB PHE A 17 -0.425 8.419 -3.150 1.00 0.00 C ATOM 230 CG PHE A 17 -1.810 8.272 -3.719 1.00 0.00 C ATOM 231 CD1 PHE A 17 -2.788 7.560 -3.046 1.00 0.00 C ATOM 232 CD2 PHE A 17 -2.139 8.880 -4.921 1.00 0.00 C ATOM 233 CE1 PHE A 17 -4.065 7.451 -3.561 1.00 0.00 C ATOM 234 CE2 PHE A 17 -3.415 8.777 -5.440 1.00 0.00 C ATOM 235 CZ PHE A 17 -4.379 8.060 -4.759 1.00 0.00 C ATOM 0 H PHE A 17 -0.315 6.543 -1.143 1.00 0.00 H new ATOM 0 HA PHE A 17 0.443 6.625 -3.986 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -0.507 8.873 -2.162 1.00 0.00 H new ATOM 0 HB3 PHE A 17 0.130 9.117 -3.777 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.550 7.084 -2.106 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -1.388 9.441 -5.458 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -4.817 6.890 -3.027 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -3.658 9.256 -6.377 1.00 0.00 H new ATOM 0 HZ PHE A 17 -5.377 7.976 -5.163 1.00 0.00 H new ATOM 245 N SER A 18 2.628 7.905 -3.497 1.00 0.00 N ATOM 246 CA SER A 18 3.976 8.349 -3.196 1.00 0.00 C ATOM 247 C SER A 18 3.982 9.821 -2.823 1.00 0.00 C ATOM 248 O SER A 18 3.022 10.546 -3.095 1.00 0.00 O ATOM 249 CB SER A 18 4.908 8.089 -4.379 1.00 0.00 C ATOM 250 OG SER A 18 4.196 8.090 -5.600 1.00 0.00 O ATOM 0 H SER A 18 2.394 7.919 -4.490 1.00 0.00 H new ATOM 0 HA SER A 18 4.342 7.777 -2.343 1.00 0.00 H new ATOM 0 HB2 SER A 18 5.685 8.852 -4.408 1.00 0.00 H new ATOM 0 HB3 SER A 18 5.408 7.130 -4.247 1.00 0.00 H new ATOM 0 HG SER A 18 4.159 9.002 -5.956 1.00 0.00 H new ATOM 256 N ASP A 19 5.065 10.250 -2.196 1.00 0.00 N ATOM 257 CA ASP A 19 5.225 11.635 -1.767 1.00 0.00 C ATOM 258 C ASP A 19 5.213 12.581 -2.948 1.00 0.00 C ATOM 259 O ASP A 19 4.814 13.739 -2.820 1.00 0.00 O ATOM 260 CB ASP A 19 6.515 11.808 -0.967 1.00 0.00 C ATOM 261 CG ASP A 19 7.746 11.259 -1.663 1.00 0.00 C ATOM 262 OD1 ASP A 19 7.758 10.050 -1.989 1.00 0.00 O ATOM 263 OD2 ASP A 19 8.723 12.011 -1.821 1.00 0.00 O ATOM 0 H ASP A 19 5.859 9.651 -1.969 1.00 0.00 H new ATOM 0 HA ASP A 19 4.379 11.881 -1.126 1.00 0.00 H new ATOM 0 HB2 ASP A 19 6.666 12.868 -0.764 1.00 0.00 H new ATOM 0 HB3 ASP A 19 6.403 11.312 -0.003 1.00 0.00 H new ATOM 268 N ASP A 20 5.644 12.078 -4.090 1.00 0.00 N ATOM 269 CA ASP A 20 5.676 12.879 -5.311 1.00 0.00 C ATOM 270 C ASP A 20 4.258 13.307 -5.701 1.00 0.00 C ATOM 271 O ASP A 20 4.052 14.398 -6.234 1.00 0.00 O ATOM 272 CB ASP A 20 6.348 12.116 -6.463 1.00 0.00 C ATOM 273 CG ASP A 20 5.396 11.204 -7.212 1.00 0.00 C ATOM 274 OD1 ASP A 20 4.755 10.348 -6.568 1.00 0.00 O ATOM 275 OD2 ASP A 20 5.286 11.338 -8.444 1.00 0.00 O ATOM 0 H ASP A 20 5.977 11.121 -4.203 1.00 0.00 H new ATOM 0 HA ASP A 20 6.271 13.771 -5.115 1.00 0.00 H new ATOM 0 HB2 ASP A 20 6.779 12.833 -7.162 1.00 0.00 H new ATOM 0 HB3 ASP A 20 7.172 11.523 -6.066 1.00 0.00 H new ATOM 280 N GLY A 21 3.281 12.447 -5.415 1.00 0.00 N ATOM 281 CA GLY A 21 1.900 12.760 -5.724 1.00 0.00 C ATOM 282 C GLY A 21 1.254 11.754 -6.660 1.00 0.00 C ATOM 283 O GLY A 21 0.063 11.856 -6.961 1.00 0.00 O ATOM 0 H GLY A 21 3.425 11.539 -4.974 1.00 0.00 H new ATOM 0 HA2 GLY A 21 1.328 12.804 -4.797 1.00 0.00 H new ATOM 0 HA3 GLY A 21 1.851 13.751 -6.176 1.00 0.00 H new ATOM 287 N THR A 22 2.030 10.788 -7.126 1.00 0.00 N ATOM 288 CA THR A 22 1.523 9.774 -8.037 1.00 0.00 C ATOM 289 C THR A 22 0.978 8.564 -7.273 1.00 0.00 C ATOM 290 O THR A 22 1.460 8.225 -6.190 1.00 0.00 O ATOM 291 CB THR A 22 2.623 9.330 -9.030 1.00 0.00 C ATOM 292 OG1 THR A 22 3.162 10.478 -9.695 1.00 0.00 O ATOM 293 CG2 THR A 22 2.079 8.362 -10.073 1.00 0.00 C ATOM 0 H THR A 22 3.016 10.685 -6.887 1.00 0.00 H new ATOM 0 HA THR A 22 0.702 10.217 -8.601 1.00 0.00 H new ATOM 0 HB THR A 22 3.400 8.821 -8.460 1.00 0.00 H new ATOM 0 HG1 THR A 22 3.966 10.782 -9.224 1.00 0.00 H new ATOM 0 HG21 THR A 22 2.880 8.072 -10.753 1.00 0.00 H new ATOM 0 HG22 THR A 22 1.686 7.475 -9.576 1.00 0.00 H new ATOM 0 HG23 THR A 22 1.281 8.845 -10.637 1.00 0.00 H new ATOM 301 N PHE A 23 -0.030 7.916 -7.845 1.00 0.00 N ATOM 302 CA PHE A 23 -0.628 6.741 -7.231 1.00 0.00 C ATOM 303 C PHE A 23 0.326 5.562 -7.358 1.00 0.00 C ATOM 304 O PHE A 23 0.795 5.250 -8.452 1.00 0.00 O ATOM 305 CB PHE A 23 -1.971 6.418 -7.896 1.00 0.00 C ATOM 306 CG PHE A 23 -2.663 5.208 -7.331 1.00 0.00 C ATOM 307 CD1 PHE A 23 -2.818 5.051 -5.963 1.00 0.00 C ATOM 308 CD2 PHE A 23 -3.160 4.227 -8.173 1.00 0.00 C ATOM 309 CE1 PHE A 23 -3.455 3.940 -5.447 1.00 0.00 C ATOM 310 CE2 PHE A 23 -3.797 3.114 -7.664 1.00 0.00 C ATOM 311 CZ PHE A 23 -3.945 2.970 -6.299 1.00 0.00 C ATOM 0 H PHE A 23 -0.450 8.187 -8.735 1.00 0.00 H new ATOM 0 HA PHE A 23 -0.810 6.940 -6.175 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -2.630 7.280 -7.795 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -1.808 6.265 -8.963 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -2.436 5.807 -5.292 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -3.047 4.335 -9.242 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -3.570 3.830 -4.379 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -4.179 2.357 -8.332 1.00 0.00 H new ATOM 0 HZ PHE A 23 -4.443 2.100 -5.898 1.00 0.00 H new ATOM 321 N VAL A 24 0.629 4.925 -6.240 1.00 0.00 N ATOM 322 CA VAL A 24 1.548 3.802 -6.243 1.00 0.00 C ATOM 323 C VAL A 24 0.828 2.467 -6.408 1.00 0.00 C ATOM 324 O VAL A 24 1.103 1.726 -7.351 1.00 0.00 O ATOM 325 CB VAL A 24 2.399 3.783 -4.956 1.00 0.00 C ATOM 326 CG1 VAL A 24 3.218 2.503 -4.863 1.00 0.00 C ATOM 327 CG2 VAL A 24 3.312 4.994 -4.908 1.00 0.00 C ATOM 0 H VAL A 24 0.253 5.166 -5.323 1.00 0.00 H new ATOM 0 HA VAL A 24 2.203 3.936 -7.104 1.00 0.00 H new ATOM 0 HB VAL A 24 1.722 3.818 -4.103 1.00 0.00 H new ATOM 0 HG11 VAL A 24 3.809 2.515 -3.947 1.00 0.00 H new ATOM 0 HG12 VAL A 24 2.549 1.643 -4.852 1.00 0.00 H new ATOM 0 HG13 VAL A 24 3.884 2.434 -5.723 1.00 0.00 H new ATOM 0 HG21 VAL A 24 3.906 4.966 -3.994 1.00 0.00 H new ATOM 0 HG22 VAL A 24 3.976 4.984 -5.772 1.00 0.00 H new ATOM 0 HG23 VAL A 24 2.711 5.903 -4.923 1.00 0.00 H new ATOM 337 N CYS A 25 -0.077 2.149 -5.489 1.00 0.00 N ATOM 338 CA CYS A 25 -0.798 0.880 -5.551 1.00 0.00 C ATOM 339 C CYS A 25 -1.858 0.800 -4.464 1.00 0.00 C ATOM 340 O CYS A 25 -1.736 1.438 -3.422 1.00 0.00 O ATOM 341 CB CYS A 25 0.178 -0.290 -5.386 1.00 0.00 C ATOM 342 SG CYS A 25 1.130 -0.236 -3.831 1.00 0.00 S ATOM 0 H CYS A 25 -0.328 2.744 -4.700 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.285 0.821 -6.524 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.380 -1.226 -5.428 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.872 -0.294 -6.227 1.00 0.00 H new ATOM 347 N GLU A 26 -2.889 0.002 -4.702 1.00 0.00 N ATOM 348 CA GLU A 26 -3.953 -0.172 -3.724 1.00 0.00 C ATOM 349 C GLU A 26 -3.708 -1.430 -2.894 1.00 0.00 C ATOM 350 O GLU A 26 -4.635 -2.181 -2.588 1.00 0.00 O ATOM 351 CB GLU A 26 -5.324 -0.254 -4.409 1.00 0.00 C ATOM 352 CG GLU A 26 -5.477 -1.447 -5.345 1.00 0.00 C ATOM 353 CD GLU A 26 -6.926 -1.833 -5.567 1.00 0.00 C ATOM 354 OE1 GLU A 26 -7.818 -1.069 -5.143 1.00 0.00 O ATOM 355 OE2 GLU A 26 -7.176 -2.900 -6.165 1.00 0.00 O ATOM 0 H GLU A 26 -3.011 -0.534 -5.561 1.00 0.00 H new ATOM 0 HA GLU A 26 -3.951 0.697 -3.065 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -6.099 -0.303 -3.644 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -5.492 0.663 -4.974 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -5.016 -1.212 -6.305 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -4.937 -2.299 -4.932 1.00 0.00 H new ATOM 362 N GLY A 27 -2.449 -1.660 -2.551 1.00 0.00 N ATOM 363 CA GLY A 27 -2.094 -2.841 -1.785 1.00 0.00 C ATOM 364 C GLY A 27 -2.088 -4.079 -2.663 1.00 0.00 C ATOM 365 O GLY A 27 -2.839 -4.157 -3.634 1.00 0.00 O ATOM 0 H GLY A 27 -1.666 -1.051 -2.788 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -1.110 -2.705 -1.336 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -2.802 -2.975 -0.967 1.00 0.00 H new ATOM 369 N GLU A 28 -1.240 -5.045 -2.357 1.00 0.00 N ATOM 370 CA GLU A 28 -1.180 -6.247 -3.171 1.00 0.00 C ATOM 371 C GLU A 28 -1.440 -7.496 -2.339 1.00 0.00 C ATOM 372 O GLU A 28 -1.055 -8.601 -2.721 1.00 0.00 O ATOM 373 CB GLU A 28 0.171 -6.354 -3.888 1.00 0.00 C ATOM 374 CG GLU A 28 1.344 -6.582 -2.952 1.00 0.00 C ATOM 375 CD GLU A 28 2.664 -6.694 -3.683 1.00 0.00 C ATOM 376 OE1 GLU A 28 2.791 -7.588 -4.547 1.00 0.00 O ATOM 377 OE2 GLU A 28 3.576 -5.894 -3.387 1.00 0.00 O ATOM 0 H GLU A 28 -0.595 -5.024 -1.567 1.00 0.00 H new ATOM 0 HA GLU A 28 -1.967 -6.173 -3.922 1.00 0.00 H new ATOM 0 HB2 GLU A 28 0.127 -7.173 -4.606 1.00 0.00 H new ATOM 0 HB3 GLU A 28 0.344 -5.440 -4.456 1.00 0.00 H new ATOM 0 HG2 GLU A 28 1.398 -5.760 -2.238 1.00 0.00 H new ATOM 0 HG3 GLU A 28 1.173 -7.493 -2.378 1.00 0.00 H new ATOM 384 N SER A 29 -2.127 -7.323 -1.221 1.00 0.00 N ATOM 385 CA SER A 29 -2.466 -8.439 -0.352 1.00 0.00 C ATOM 386 C SER A 29 -3.692 -9.186 -0.885 1.00 0.00 C ATOM 387 O SER A 29 -4.653 -9.441 -0.159 1.00 0.00 O ATOM 388 CB SER A 29 -2.697 -7.928 1.071 1.00 0.00 C ATOM 389 OG SER A 29 -2.966 -6.532 1.067 1.00 0.00 O ATOM 0 H SER A 29 -2.462 -6.417 -0.893 1.00 0.00 H new ATOM 0 HA SER A 29 -1.637 -9.147 -0.335 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.532 -8.463 1.524 1.00 0.00 H new ATOM 0 HB3 SER A 29 -1.818 -8.132 1.683 1.00 0.00 H new ATOM 0 HG SER A 29 -2.211 -6.052 1.468 1.00 0.00 H new ATOM 395 N ASP A 30 -3.623 -9.526 -2.168 1.00 0.00 N ATOM 396 CA ASP A 30 -4.687 -10.240 -2.877 1.00 0.00 C ATOM 397 C ASP A 30 -4.244 -10.586 -4.299 1.00 0.00 C ATOM 398 O ASP A 30 -4.249 -11.761 -4.672 1.00 0.00 O ATOM 399 CB ASP A 30 -6.000 -9.427 -2.868 1.00 0.00 C ATOM 400 CG ASP A 30 -6.897 -9.666 -4.074 1.00 0.00 C ATOM 401 OD1 ASP A 30 -6.711 -8.974 -5.105 1.00 0.00 O ATOM 402 OD2 ASP A 30 -7.791 -10.526 -3.988 1.00 0.00 O ATOM 0 H ASP A 30 -2.817 -9.312 -2.755 1.00 0.00 H new ATOM 0 HA ASP A 30 -4.884 -11.176 -2.354 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -6.557 -9.670 -1.963 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -5.756 -8.366 -2.817 1.00 0.00 H new ATOM 407 N PRO A 31 -3.816 -9.602 -5.119 1.00 0.00 N ATOM 408 CA PRO A 31 -3.365 -9.897 -6.465 1.00 0.00 C ATOM 409 C PRO A 31 -2.047 -10.654 -6.440 1.00 0.00 C ATOM 410 O PRO A 31 -1.041 -10.150 -5.938 1.00 0.00 O ATOM 411 CB PRO A 31 -3.197 -8.522 -7.114 1.00 0.00 C ATOM 412 CG PRO A 31 -2.975 -7.587 -5.979 1.00 0.00 C ATOM 413 CD PRO A 31 -3.720 -8.163 -4.808 1.00 0.00 C ATOM 0 HA PRO A 31 -4.063 -10.531 -7.011 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -2.354 -8.512 -7.805 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -4.082 -8.245 -7.687 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -1.912 -7.492 -5.755 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -3.341 -6.589 -6.220 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -3.187 -7.991 -3.873 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -4.706 -7.711 -4.701 1.00 0.00 H new ATOM 421 N ARG A 32 -2.095 -11.881 -6.953 1.00 0.00 N ATOM 422 CA ARG A 32 -0.947 -12.794 -7.008 1.00 0.00 C ATOM 423 C ARG A 32 -0.826 -13.586 -5.711 1.00 0.00 C ATOM 424 O ARG A 32 -0.495 -14.770 -5.734 1.00 0.00 O ATOM 425 CB ARG A 32 0.368 -12.056 -7.312 1.00 0.00 C ATOM 426 CG ARG A 32 1.576 -12.970 -7.446 1.00 0.00 C ATOM 427 CD ARG A 32 2.863 -12.188 -7.695 1.00 0.00 C ATOM 428 NE ARG A 32 3.442 -11.619 -6.469 1.00 0.00 N ATOM 429 CZ ARG A 32 3.142 -10.414 -5.963 1.00 0.00 C ATOM 430 NH1 ARG A 32 2.271 -9.616 -6.564 1.00 0.00 N ATOM 431 NH2 ARG A 32 3.728 -9.997 -4.848 1.00 0.00 N ATOM 0 H ARG A 32 -2.946 -12.279 -7.350 1.00 0.00 H new ATOM 0 HA ARG A 32 -1.128 -13.487 -7.830 1.00 0.00 H new ATOM 0 HB2 ARG A 32 0.249 -11.490 -8.236 1.00 0.00 H new ATOM 0 HB3 ARG A 32 0.559 -11.334 -6.518 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.683 -13.564 -6.538 1.00 0.00 H new ATOM 0 HG3 ARG A 32 1.412 -13.669 -8.267 1.00 0.00 H new ATOM 0 HD2 ARG A 32 3.595 -12.846 -8.163 1.00 0.00 H new ATOM 0 HD3 ARG A 32 2.660 -11.383 -8.401 1.00 0.00 H new ATOM 0 HE ARG A 32 4.125 -12.185 -5.964 1.00 0.00 H new ATOM 0 HH11 ARG A 32 1.816 -9.915 -7.427 1.00 0.00 H new ATOM 0 HH12 ARG A 32 2.056 -8.703 -6.164 1.00 0.00 H new ATOM 0 HH21 ARG A 32 4.407 -10.593 -4.375 1.00 0.00 H new ATOM 0 HH22 ARG A 32 3.499 -9.080 -4.464 1.00 0.00 H new ATOM 444 N ASN A 33 -1.116 -12.943 -4.585 1.00 0.00 N ATOM 445 CA ASN A 33 -1.055 -13.615 -3.291 1.00 0.00 C ATOM 446 C ASN A 33 -1.619 -12.745 -2.171 1.00 0.00 C ATOM 447 O ASN A 33 -1.208 -11.605 -1.981 1.00 0.00 O ATOM 448 CB ASN A 33 0.380 -14.076 -2.946 1.00 0.00 C ATOM 449 CG ASN A 33 1.451 -12.979 -2.907 1.00 0.00 C ATOM 450 OD1 ASN A 33 2.594 -13.255 -2.540 1.00 0.00 O ATOM 451 ND2 ASN A 33 1.114 -11.753 -3.276 1.00 0.00 N ATOM 0 H ASN A 33 -1.394 -11.963 -4.541 1.00 0.00 H new ATOM 0 HA ASN A 33 -1.681 -14.503 -3.376 1.00 0.00 H new ATOM 0 HB2 ASN A 33 0.358 -14.568 -1.974 1.00 0.00 H new ATOM 0 HB3 ASN A 33 0.684 -14.826 -3.676 1.00 0.00 H new ATOM 0 HD21 ASN A 33 1.809 -11.007 -3.261 1.00 0.00 H new ATOM 0 HD22 ASN A 33 0.159 -11.555 -3.575 1.00 0.00 H new ATOM 458 N PRO A 34 -2.579 -13.284 -1.408 1.00 0.00 N ATOM 459 CA PRO A 34 -3.202 -12.568 -0.298 1.00 0.00 C ATOM 460 C PRO A 34 -2.334 -12.603 0.957 1.00 0.00 C ATOM 461 O PRO A 34 -2.720 -13.155 1.985 1.00 0.00 O ATOM 462 CB PRO A 34 -4.508 -13.330 -0.087 1.00 0.00 C ATOM 463 CG PRO A 34 -4.199 -14.730 -0.499 1.00 0.00 C ATOM 464 CD PRO A 34 -3.137 -14.641 -1.568 1.00 0.00 C ATOM 0 HA PRO A 34 -3.348 -11.508 -0.508 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -4.829 -13.285 0.954 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -5.314 -12.909 -0.688 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -3.846 -15.315 0.350 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -5.091 -15.228 -0.880 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -2.371 -15.405 -1.434 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -3.559 -14.784 -2.563 1.00 0.00 H new ATOM 472 N LYS A 35 -1.150 -12.017 0.860 1.00 0.00 N ATOM 473 CA LYS A 35 -0.222 -11.986 1.982 1.00 0.00 C ATOM 474 C LYS A 35 0.298 -10.578 2.215 1.00 0.00 C ATOM 475 O LYS A 35 0.616 -9.862 1.267 1.00 0.00 O ATOM 476 CB LYS A 35 0.970 -12.921 1.744 1.00 0.00 C ATOM 477 CG LYS A 35 0.596 -14.380 1.533 1.00 0.00 C ATOM 478 CD LYS A 35 1.798 -15.297 1.729 1.00 0.00 C ATOM 479 CE LYS A 35 2.965 -14.915 0.826 1.00 0.00 C ATOM 480 NZ LYS A 35 2.668 -15.163 -0.611 1.00 0.00 N ATOM 0 H LYS A 35 -0.809 -11.556 0.016 1.00 0.00 H new ATOM 0 HA LYS A 35 -0.771 -12.323 2.861 1.00 0.00 H new ATOM 0 HB2 LYS A 35 1.521 -12.571 0.871 1.00 0.00 H new ATOM 0 HB3 LYS A 35 1.645 -12.852 2.597 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.194 -14.659 2.230 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.195 -14.513 0.528 1.00 0.00 H new ATOM 0 HD2 LYS A 35 2.118 -15.257 2.770 1.00 0.00 H new ATOM 0 HD3 LYS A 35 1.505 -16.327 1.525 1.00 0.00 H new ATOM 0 HE2 LYS A 35 3.203 -13.861 0.969 1.00 0.00 H new ATOM 0 HE3 LYS A 35 3.848 -15.484 1.116 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 3.396 -15.788 -1.013 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 1.736 -15.615 -0.700 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 2.665 -14.259 -1.126 1.00 0.00 H new ATOM 493 N ALA A 36 0.399 -10.202 3.479 1.00 0.00 N ATOM 494 CA ALA A 36 0.905 -8.894 3.852 1.00 0.00 C ATOM 495 C ALA A 36 2.343 -9.024 4.338 1.00 0.00 C ATOM 496 O ALA A 36 2.671 -9.961 5.066 1.00 0.00 O ATOM 497 CB ALA A 36 0.030 -8.266 4.927 1.00 0.00 C ATOM 0 H ALA A 36 0.135 -10.790 4.269 1.00 0.00 H new ATOM 0 HA ALA A 36 0.882 -8.242 2.979 1.00 0.00 H new ATOM 0 HB1 ALA A 36 0.427 -7.286 5.192 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -0.987 -8.156 4.550 1.00 0.00 H new ATOM 0 HB3 ALA A 36 0.023 -8.906 5.810 1.00 0.00 H new ATOM 503 N CYS A 37 3.196 -8.100 3.928 1.00 0.00 N ATOM 504 CA CYS A 37 4.601 -8.126 4.321 1.00 0.00 C ATOM 505 C CYS A 37 4.820 -7.363 5.625 1.00 0.00 C ATOM 506 O CYS A 37 4.755 -6.137 5.656 1.00 0.00 O ATOM 507 CB CYS A 37 5.476 -7.522 3.218 1.00 0.00 C ATOM 508 SG CYS A 37 5.654 -8.565 1.733 1.00 0.00 S ATOM 0 H CYS A 37 2.942 -7.320 3.322 1.00 0.00 H new ATOM 0 HA CYS A 37 4.884 -9.167 4.475 1.00 0.00 H new ATOM 0 HB2 CYS A 37 5.054 -6.561 2.923 1.00 0.00 H new ATOM 0 HB3 CYS A 37 6.467 -7.323 3.627 1.00 0.00 H new ATOM 513 N PRO A 38 5.095 -8.081 6.727 1.00 0.00 N ATOM 514 CA PRO A 38 5.325 -7.471 8.033 1.00 0.00 C ATOM 515 C PRO A 38 6.789 -7.096 8.251 1.00 0.00 C ATOM 516 O PRO A 38 7.284 -7.110 9.380 1.00 0.00 O ATOM 517 CB PRO A 38 4.908 -8.587 8.985 1.00 0.00 C ATOM 518 CG PRO A 38 5.273 -9.848 8.272 1.00 0.00 C ATOM 519 CD PRO A 38 5.202 -9.551 6.791 1.00 0.00 C ATOM 0 HA PRO A 38 4.780 -6.537 8.165 1.00 0.00 H new ATOM 0 HB2 PRO A 38 5.427 -8.507 9.940 1.00 0.00 H new ATOM 0 HB3 PRO A 38 3.840 -8.547 9.198 1.00 0.00 H new ATOM 0 HG2 PRO A 38 6.274 -10.175 8.553 1.00 0.00 H new ATOM 0 HG3 PRO A 38 4.589 -10.654 8.538 1.00 0.00 H new ATOM 0 HD2 PRO A 38 6.089 -9.910 6.269 1.00 0.00 H new ATOM 0 HD3 PRO A 38 4.342 -10.034 6.328 1.00 0.00 H new ATOM 527 N ARG A 39 7.475 -6.763 7.164 1.00 0.00 N ATOM 528 CA ARG A 39 8.883 -6.386 7.223 1.00 0.00 C ATOM 529 C ARG A 39 9.358 -5.931 5.846 1.00 0.00 C ATOM 530 O ARG A 39 10.378 -6.395 5.336 1.00 0.00 O ATOM 531 CB ARG A 39 9.735 -7.561 7.720 1.00 0.00 C ATOM 532 CG ARG A 39 11.116 -7.150 8.205 1.00 0.00 C ATOM 533 CD ARG A 39 11.905 -8.344 8.721 1.00 0.00 C ATOM 534 NE ARG A 39 13.216 -7.958 9.253 1.00 0.00 N ATOM 535 CZ ARG A 39 13.399 -7.263 10.380 1.00 0.00 C ATOM 536 NH1 ARG A 39 12.358 -6.906 11.129 1.00 0.00 N ATOM 537 NH2 ARG A 39 14.630 -6.938 10.767 1.00 0.00 N ATOM 0 H ARG A 39 7.076 -6.746 6.225 1.00 0.00 H new ATOM 0 HA ARG A 39 8.995 -5.561 7.926 1.00 0.00 H new ATOM 0 HB2 ARG A 39 9.208 -8.063 8.532 1.00 0.00 H new ATOM 0 HB3 ARG A 39 9.843 -8.287 6.914 1.00 0.00 H new ATOM 0 HG2 ARG A 39 11.663 -6.676 7.390 1.00 0.00 H new ATOM 0 HG3 ARG A 39 11.018 -6.408 8.997 1.00 0.00 H new ATOM 0 HD2 ARG A 39 11.332 -8.845 9.501 1.00 0.00 H new ATOM 0 HD3 ARG A 39 12.041 -9.063 7.913 1.00 0.00 H new ATOM 0 HE ARG A 39 14.044 -8.239 8.728 1.00 0.00 H new ATOM 0 HH11 ARG A 39 11.413 -7.163 10.844 1.00 0.00 H new ATOM 0 HH12 ARG A 39 12.506 -6.376 11.988 1.00 0.00 H new ATOM 0 HH21 ARG A 39 15.433 -7.219 10.204 1.00 0.00 H new ATOM 0 HH22 ARG A 39 14.771 -6.408 11.627 1.00 0.00 H new ATOM 550 N ASN A 40 8.603 -5.021 5.252 1.00 0.00 N ATOM 551 CA ASN A 40 8.919 -4.485 3.935 1.00 0.00 C ATOM 552 C ASN A 40 8.156 -3.186 3.744 1.00 0.00 C ATOM 553 O ASN A 40 6.991 -3.092 4.126 1.00 0.00 O ATOM 554 CB ASN A 40 8.552 -5.496 2.840 1.00 0.00 C ATOM 555 CG ASN A 40 9.027 -5.080 1.457 1.00 0.00 C ATOM 556 OD1 ASN A 40 8.577 -4.084 0.902 1.00 0.00 O ATOM 557 ND2 ASN A 40 9.945 -5.848 0.891 1.00 0.00 N ATOM 0 H ASN A 40 7.756 -4.633 5.667 1.00 0.00 H new ATOM 0 HA ASN A 40 9.990 -4.294 3.862 1.00 0.00 H new ATOM 0 HB2 ASN A 40 8.985 -6.465 3.089 1.00 0.00 H new ATOM 0 HB3 ASN A 40 7.470 -5.625 2.822 1.00 0.00 H new ATOM 0 HD21 ASN A 40 10.301 -5.618 -0.037 1.00 0.00 H new ATOM 0 HD22 ASN A 40 10.297 -6.669 1.383 1.00 0.00 H new ATOM 564 N ALA A 41 8.812 -2.184 3.180 1.00 0.00 N ATOM 565 CA ALA A 41 8.183 -0.893 2.968 1.00 0.00 C ATOM 566 C ALA A 41 8.884 -0.119 1.867 1.00 0.00 C ATOM 567 O ALA A 41 10.113 -0.063 1.813 1.00 0.00 O ATOM 568 CB ALA A 41 8.186 -0.087 4.259 1.00 0.00 C ATOM 0 H ALA A 41 9.779 -2.241 2.861 1.00 0.00 H new ATOM 0 HA ALA A 41 7.152 -1.066 2.659 1.00 0.00 H new ATOM 0 HB1 ALA A 41 7.711 0.879 4.086 1.00 0.00 H new ATOM 0 HB2 ALA A 41 7.636 -0.629 5.028 1.00 0.00 H new ATOM 0 HB3 ALA A 41 9.213 0.067 4.589 1.00 0.00 H new ATOM 574 N ASP A 42 8.088 0.485 1.004 1.00 0.00 N ATOM 575 CA ASP A 42 8.598 1.281 -0.097 1.00 0.00 C ATOM 576 C ASP A 42 8.944 2.681 0.369 1.00 0.00 C ATOM 577 O ASP A 42 8.092 3.388 0.905 1.00 0.00 O ATOM 578 CB ASP A 42 7.564 1.376 -1.225 1.00 0.00 C ATOM 579 CG ASP A 42 7.732 0.319 -2.296 1.00 0.00 C ATOM 580 OD1 ASP A 42 8.644 0.473 -3.134 1.00 0.00 O ATOM 581 OD2 ASP A 42 6.936 -0.641 -2.331 1.00 0.00 O ATOM 0 H ASP A 42 7.070 0.438 1.047 1.00 0.00 H new ATOM 0 HA ASP A 42 9.496 0.789 -0.469 1.00 0.00 H new ATOM 0 HB2 ASP A 42 6.565 1.292 -0.798 1.00 0.00 H new ATOM 0 HB3 ASP A 42 7.632 2.361 -1.686 1.00 0.00 H new ATOM 586 N PRO A 43 10.188 3.123 0.131 1.00 0.00 N ATOM 587 CA PRO A 43 10.623 4.474 0.494 1.00 0.00 C ATOM 588 C PRO A 43 9.827 5.502 -0.302 1.00 0.00 C ATOM 589 O PRO A 43 9.705 6.665 0.071 1.00 0.00 O ATOM 590 CB PRO A 43 12.105 4.499 0.100 1.00 0.00 C ATOM 591 CG PRO A 43 12.253 3.417 -0.915 1.00 0.00 C ATOM 592 CD PRO A 43 11.252 2.358 -0.544 1.00 0.00 C ATOM 0 HA PRO A 43 10.472 4.711 1.547 1.00 0.00 H new ATOM 0 HB2 PRO A 43 12.388 5.468 -0.312 1.00 0.00 H new ATOM 0 HB3 PRO A 43 12.746 4.321 0.963 1.00 0.00 H new ATOM 0 HG2 PRO A 43 12.065 3.796 -1.919 1.00 0.00 H new ATOM 0 HG3 PRO A 43 13.266 3.014 -0.911 1.00 0.00 H new ATOM 0 HD2 PRO A 43 10.876 1.834 -1.423 1.00 0.00 H new ATOM 0 HD3 PRO A 43 11.687 1.606 0.114 1.00 0.00 H new ATOM 600 N ARG A 44 9.279 5.013 -1.406 1.00 0.00 N ATOM 601 CA ARG A 44 8.461 5.790 -2.319 1.00 0.00 C ATOM 602 C ARG A 44 7.094 6.106 -1.703 1.00 0.00 C ATOM 603 O ARG A 44 6.523 7.165 -1.947 1.00 0.00 O ATOM 604 CB ARG A 44 8.308 4.990 -3.622 1.00 0.00 C ATOM 605 CG ARG A 44 7.003 5.216 -4.367 1.00 0.00 C ATOM 606 CD ARG A 44 6.845 4.228 -5.514 1.00 0.00 C ATOM 607 NE ARG A 44 7.132 2.846 -5.106 1.00 0.00 N ATOM 608 CZ ARG A 44 6.904 1.775 -5.871 1.00 0.00 C ATOM 609 NH1 ARG A 44 6.319 1.910 -7.058 1.00 0.00 N ATOM 610 NH2 ARG A 44 7.253 0.567 -5.443 1.00 0.00 N ATOM 0 H ARG A 44 9.395 4.042 -1.696 1.00 0.00 H new ATOM 0 HA ARG A 44 8.943 6.746 -2.525 1.00 0.00 H new ATOM 0 HB2 ARG A 44 9.135 5.243 -4.285 1.00 0.00 H new ATOM 0 HB3 ARG A 44 8.398 3.928 -3.391 1.00 0.00 H new ATOM 0 HG2 ARG A 44 6.165 5.113 -3.677 1.00 0.00 H new ATOM 0 HG3 ARG A 44 6.974 6.234 -4.754 1.00 0.00 H new ATOM 0 HD2 ARG A 44 5.828 4.286 -5.902 1.00 0.00 H new ATOM 0 HD3 ARG A 44 7.513 4.510 -6.328 1.00 0.00 H new ATOM 0 HE ARG A 44 7.531 2.695 -4.179 1.00 0.00 H new ATOM 0 HH11 ARG A 44 6.042 2.835 -7.388 1.00 0.00 H new ATOM 0 HH12 ARG A 44 6.147 1.089 -7.638 1.00 0.00 H new ATOM 0 HH21 ARG A 44 7.695 0.457 -4.530 1.00 0.00 H new ATOM 0 HH22 ARG A 44 7.079 -0.251 -6.027 1.00 0.00 H new ATOM 623 N ILE A 45 6.572 5.179 -0.907 1.00 0.00 N ATOM 624 CA ILE A 45 5.271 5.356 -0.265 1.00 0.00 C ATOM 625 C ILE A 45 5.289 6.513 0.729 1.00 0.00 C ATOM 626 O ILE A 45 6.185 6.619 1.567 1.00 0.00 O ATOM 627 CB ILE A 45 4.822 4.070 0.466 1.00 0.00 C ATOM 628 CG1 ILE A 45 4.602 2.932 -0.535 1.00 0.00 C ATOM 629 CG2 ILE A 45 3.553 4.321 1.277 1.00 0.00 C ATOM 630 CD1 ILE A 45 3.427 3.151 -1.460 1.00 0.00 C ATOM 0 H ILE A 45 7.030 4.294 -0.689 1.00 0.00 H new ATOM 0 HA ILE A 45 4.561 5.582 -1.061 1.00 0.00 H new ATOM 0 HB ILE A 45 5.614 3.777 1.155 1.00 0.00 H new ATOM 0 HG12 ILE A 45 5.505 2.807 -1.133 1.00 0.00 H new ATOM 0 HG13 ILE A 45 4.452 2.002 0.014 1.00 0.00 H new ATOM 0 HG21 ILE A 45 3.256 3.402 1.782 1.00 0.00 H new ATOM 0 HG22 ILE A 45 3.742 5.098 2.018 1.00 0.00 H new ATOM 0 HG23 ILE A 45 2.753 4.643 0.610 1.00 0.00 H new ATOM 0 HD11 ILE A 45 3.336 2.303 -2.139 1.00 0.00 H new ATOM 0 HD12 ILE A 45 2.514 3.245 -0.872 1.00 0.00 H new ATOM 0 HD13 ILE A 45 3.583 4.063 -2.037 1.00 0.00 H new ATOM 642 N ALA A 46 4.288 7.375 0.636 1.00 0.00 N ATOM 643 CA ALA A 46 4.176 8.505 1.537 1.00 0.00 C ATOM 644 C ALA A 46 2.931 8.379 2.395 1.00 0.00 C ATOM 645 O ALA A 46 2.972 8.618 3.599 1.00 0.00 O ATOM 646 CB ALA A 46 4.147 9.810 0.773 1.00 0.00 C ATOM 0 H ALA A 46 3.542 7.311 -0.056 1.00 0.00 H new ATOM 0 HA ALA A 46 5.054 8.505 2.183 1.00 0.00 H new ATOM 0 HB1 ALA A 46 4.063 10.640 1.474 1.00 0.00 H new ATOM 0 HB2 ALA A 46 5.066 9.914 0.196 1.00 0.00 H new ATOM 0 HB3 ALA A 46 3.292 9.817 0.097 1.00 0.00 H new ATOM 652 N TYR A 47 1.820 8.007 1.776 1.00 0.00 N ATOM 653 CA TYR A 47 0.571 7.867 2.512 1.00 0.00 C ATOM 654 C TYR A 47 -0.397 6.950 1.784 1.00 0.00 C ATOM 655 O TYR A 47 -0.306 6.776 0.569 1.00 0.00 O ATOM 656 CB TYR A 47 -0.070 9.243 2.762 1.00 0.00 C ATOM 657 CG TYR A 47 -0.309 10.066 1.508 1.00 0.00 C ATOM 658 CD1 TYR A 47 -1.360 9.778 0.647 1.00 0.00 C ATOM 659 CD2 TYR A 47 0.515 11.141 1.197 1.00 0.00 C ATOM 660 CE1 TYR A 47 -1.580 10.532 -0.489 1.00 0.00 C ATOM 661 CE2 TYR A 47 0.302 11.901 0.064 1.00 0.00 C ATOM 662 CZ TYR A 47 -0.746 11.592 -0.775 1.00 0.00 C ATOM 663 OH TYR A 47 -0.961 12.345 -1.904 1.00 0.00 O ATOM 0 H TYR A 47 1.757 7.799 0.779 1.00 0.00 H new ATOM 0 HA TYR A 47 0.801 7.413 3.476 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -1.022 9.098 3.273 1.00 0.00 H new ATOM 0 HB3 TYR A 47 0.571 9.811 3.437 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -2.017 8.950 0.870 1.00 0.00 H new ATOM 0 HD2 TYR A 47 1.337 11.386 1.853 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -2.400 10.293 -1.149 1.00 0.00 H new ATOM 0 HE2 TYR A 47 0.953 12.732 -0.163 1.00 0.00 H new ATOM 0 HH TYR A 47 -0.286 13.053 -1.958 1.00 0.00 H new ATOM 673 N GLY A 48 -1.318 6.367 2.532 1.00 0.00 N ATOM 674 CA GLY A 48 -2.292 5.479 1.944 1.00 0.00 C ATOM 675 C GLY A 48 -3.698 5.828 2.373 1.00 0.00 C ATOM 676 O GLY A 48 -3.995 5.887 3.566 1.00 0.00 O ATOM 0 H GLY A 48 -1.408 6.494 3.540 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -2.220 5.529 0.857 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -2.068 4.452 2.232 1.00 0.00 H new ATOM 680 N ILE A 49 -4.560 6.058 1.400 1.00 0.00 N ATOM 681 CA ILE A 49 -5.944 6.398 1.664 1.00 0.00 C ATOM 682 C ILE A 49 -6.768 5.126 1.801 1.00 0.00 C ATOM 683 O ILE A 49 -7.218 4.550 0.805 1.00 0.00 O ATOM 684 CB ILE A 49 -6.537 7.280 0.541 1.00 0.00 C ATOM 685 CG1 ILE A 49 -5.651 8.508 0.295 1.00 0.00 C ATOM 686 CG2 ILE A 49 -7.958 7.707 0.888 1.00 0.00 C ATOM 687 CD1 ILE A 49 -5.475 9.397 1.511 1.00 0.00 C ATOM 0 H ILE A 49 -4.321 6.015 0.409 1.00 0.00 H new ATOM 0 HA ILE A 49 -5.978 6.966 2.594 1.00 0.00 H new ATOM 0 HB ILE A 49 -6.570 6.691 -0.375 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -4.670 8.173 -0.042 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -6.082 9.098 -0.514 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -8.358 8.327 0.086 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -8.584 6.823 1.010 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -7.950 8.277 1.817 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -4.836 10.242 1.254 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -6.448 9.764 1.838 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -5.014 8.825 2.316 1.00 0.00 H new ATOM 699 N CYS A 50 -6.942 4.675 3.031 1.00 0.00 N ATOM 700 CA CYS A 50 -7.696 3.461 3.291 1.00 0.00 C ATOM 701 C CYS A 50 -9.173 3.790 3.477 1.00 0.00 C ATOM 702 O CYS A 50 -9.539 4.539 4.382 1.00 0.00 O ATOM 703 CB CYS A 50 -7.154 2.747 4.533 1.00 0.00 C ATOM 704 SG CYS A 50 -5.397 2.244 4.432 1.00 0.00 S ATOM 0 H CYS A 50 -6.572 5.131 3.865 1.00 0.00 H new ATOM 0 HA CYS A 50 -7.587 2.796 2.434 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -7.279 3.403 5.394 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -7.760 1.860 4.717 1.00 0.00 H new ATOM 709 N PRO A 51 -10.040 3.243 2.614 1.00 0.00 N ATOM 710 CA PRO A 51 -11.482 3.479 2.676 1.00 0.00 C ATOM 711 C PRO A 51 -12.136 2.737 3.835 1.00 0.00 C ATOM 712 O PRO A 51 -11.865 1.556 4.059 1.00 0.00 O ATOM 713 CB PRO A 51 -12.005 2.939 1.333 1.00 0.00 C ATOM 714 CG PRO A 51 -10.792 2.619 0.521 1.00 0.00 C ATOM 715 CD PRO A 51 -9.690 2.354 1.504 1.00 0.00 C ATOM 0 HA PRO A 51 -11.711 4.532 2.839 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -12.621 2.052 1.482 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -12.628 3.679 0.830 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -10.966 1.750 -0.113 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -10.535 3.448 -0.138 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -9.664 1.309 1.813 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -8.710 2.589 1.089 1.00 0.00 H new ATOM 723 N LEU A 52 -12.998 3.431 4.563 1.00 0.00 N ATOM 724 CA LEU A 52 -13.699 2.833 5.692 1.00 0.00 C ATOM 725 C LEU A 52 -15.072 2.329 5.252 1.00 0.00 C ATOM 726 O LEU A 52 -15.232 1.845 4.130 1.00 0.00 O ATOM 727 CB LEU A 52 -13.848 3.838 6.845 1.00 0.00 C ATOM 728 CG LEU A 52 -12.563 4.177 7.611 1.00 0.00 C ATOM 729 CD1 LEU A 52 -11.684 5.131 6.817 1.00 0.00 C ATOM 730 CD2 LEU A 52 -12.899 4.769 8.970 1.00 0.00 C ATOM 0 H LEU A 52 -13.230 4.410 4.393 1.00 0.00 H new ATOM 0 HA LEU A 52 -13.108 1.990 6.051 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -14.263 4.763 6.444 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -14.576 3.443 7.553 1.00 0.00 H new ATOM 0 HG LEU A 52 -12.004 3.253 7.759 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -10.781 5.353 7.386 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -11.411 4.670 5.868 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -12.229 6.056 6.627 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -11.977 5.005 9.502 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -13.483 5.679 8.836 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -13.478 4.048 9.548 1.00 0.00 H new ATOM 742 N ALA A 53 -16.055 2.467 6.132 1.00 0.00 N ATOM 743 CA ALA A 53 -17.419 2.049 5.857 1.00 0.00 C ATOM 744 C ALA A 53 -18.337 2.638 6.913 1.00 0.00 C ATOM 745 O ALA A 53 -19.568 2.476 6.796 1.00 0.00 O ATOM 746 CB ALA A 53 -17.529 0.528 5.843 1.00 0.00 C ATOM 747 OXT ALA A 53 -17.803 3.266 7.854 1.00 0.00 O ATOM 0 H ALA A 53 -15.926 2.873 7.059 1.00 0.00 H new ATOM 0 HA ALA A 53 -17.714 2.411 4.872 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -18.559 0.240 5.635 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -16.876 0.123 5.070 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -17.230 0.133 6.814 1.00 0.00 H new TER 753 ALA A 53