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 Single : A 1 ASP N :NH3+ -129:sc= 0.152 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.498 USER MOD Single : A 6 ASN : amide:sc= 1.55 K(o=1.5,f=-9.5!) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ -118:sc= 1.05 (180deg=-1.9!) USER MOD Single : A 15 LYS NZ :NH3+ 141:sc= 1.15 (180deg=-0.349) USER MOD Single : A 16 TYR OH : rot 180:sc= 0.353 USER MOD Single : A 18 SER OG : rot 85:sc= 0.777 USER MOD Single : A 22 THR OG1 : rot 77:sc= 1.08 USER MOD Single : A 29 SER OG : rot 90:sc= 1.27 USER MOD Single : A 33 ASN : amide:sc= -0.713 K(o=-0.71,f=-4.3!) USER MOD Single : A 35 LYS NZ :NH3+ -177:sc= 2.12 (180deg=1.92) USER MOD Single : A 40 ASN : amide:sc= -0.221 X(o=-0.22,f=-0.22) USER MOD Single : A 47 TYR OH : rot -75:sc= 0.293 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -2.281 10.192 7.284 1.00 0.00 N ATOM 2 CA ASP A 1 -0.917 10.573 7.632 1.00 0.00 C ATOM 3 C ASP A 1 0.069 9.759 6.795 1.00 0.00 C ATOM 4 O ASP A 1 -0.333 9.028 5.886 1.00 0.00 O ATOM 5 CB ASP A 1 -0.684 10.383 9.142 1.00 0.00 C ATOM 6 CG ASP A 1 0.546 11.119 9.657 1.00 0.00 C ATOM 7 OD1 ASP A 1 1.647 10.530 9.649 1.00 0.00 O ATOM 8 OD2 ASP A 1 0.428 12.306 10.030 1.00 0.00 O ATOM 0 H1 ASP A 1 -2.837 11.045 7.073 1.00 0.00 H new ATOM 0 H2 ASP A 1 -2.266 9.573 6.448 1.00 0.00 H new ATOM 0 H3 ASP A 1 -2.714 9.686 8.082 1.00 0.00 H new ATOM 0 HA ASP A 1 -0.757 11.628 7.408 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -1.562 10.732 9.685 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -0.579 9.319 9.356 1.00 0.00 H new ATOM 14 N ARG A 2 1.342 9.898 7.098 1.00 0.00 N ATOM 15 CA ARG A 2 2.397 9.192 6.385 1.00 0.00 C ATOM 16 C ARG A 2 2.501 7.748 6.862 1.00 0.00 C ATOM 17 O ARG A 2 2.404 7.467 8.057 1.00 0.00 O ATOM 18 CB ARG A 2 3.735 9.919 6.576 1.00 0.00 C ATOM 19 CG ARG A 2 4.150 10.050 8.032 1.00 0.00 C ATOM 20 CD ARG A 2 5.273 11.059 8.221 1.00 0.00 C ATOM 21 NE ARG A 2 4.919 12.406 7.747 1.00 0.00 N ATOM 22 CZ ARG A 2 3.919 13.155 8.242 1.00 0.00 C ATOM 23 NH1 ARG A 2 3.122 12.684 9.191 1.00 0.00 N ATOM 24 NH2 ARG A 2 3.709 14.377 7.763 1.00 0.00 N ATOM 0 H ARG A 2 1.680 10.504 7.846 1.00 0.00 H new ATOM 0 HA ARG A 2 2.150 9.179 5.323 1.00 0.00 H new ATOM 0 HB2 ARG A 2 4.512 9.383 6.032 1.00 0.00 H new ATOM 0 HB3 ARG A 2 3.666 10.913 6.135 1.00 0.00 H new ATOM 0 HG2 ARG A 2 3.289 10.352 8.628 1.00 0.00 H new ATOM 0 HG3 ARG A 2 4.471 9.078 8.405 1.00 0.00 H new ATOM 0 HD2 ARG A 2 5.536 11.109 9.278 1.00 0.00 H new ATOM 0 HD3 ARG A 2 6.159 10.713 7.688 1.00 0.00 H new ATOM 0 HE ARG A 2 5.473 12.800 6.987 1.00 0.00 H new ATOM 0 HH11 ARG A 2 3.264 11.742 9.555 1.00 0.00 H new ATOM 0 HH12 ARG A 2 2.367 13.264 9.557 1.00 0.00 H new ATOM 0 HH21 ARG A 2 4.306 14.744 7.022 1.00 0.00 H new ATOM 0 HH22 ARG A 2 2.951 14.948 8.137 1.00 0.00 H new ATOM 37 N ILE A 3 2.698 6.830 5.927 1.00 0.00 N ATOM 38 CA ILE A 3 2.811 5.419 6.269 1.00 0.00 C ATOM 39 C ILE A 3 3.973 4.775 5.537 1.00 0.00 C ATOM 40 O ILE A 3 4.083 4.880 4.320 1.00 0.00 O ATOM 41 CB ILE A 3 1.544 4.617 5.903 1.00 0.00 C ATOM 42 CG1 ILE A 3 0.284 5.246 6.495 1.00 0.00 C ATOM 43 CG2 ILE A 3 1.678 3.174 6.370 1.00 0.00 C ATOM 44 CD1 ILE A 3 -0.979 4.500 6.128 1.00 0.00 C ATOM 0 H ILE A 3 2.783 7.035 4.931 1.00 0.00 H new ATOM 0 HA ILE A 3 2.961 5.391 7.348 1.00 0.00 H new ATOM 0 HB ILE A 3 1.446 4.636 4.818 1.00 0.00 H new ATOM 0 HG12 ILE A 3 0.377 5.279 7.581 1.00 0.00 H new ATOM 0 HG13 ILE A 3 0.203 6.277 6.150 1.00 0.00 H new ATOM 0 HG21 ILE A 3 0.777 2.621 6.105 1.00 0.00 H new ATOM 0 HG22 ILE A 3 2.541 2.714 5.888 1.00 0.00 H new ATOM 0 HG23 ILE A 3 1.812 3.153 7.452 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -1.839 4.996 6.579 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -1.093 4.489 5.044 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -0.917 3.476 6.496 1.00 0.00 H new ATOM 56 N ALA A 4 4.797 4.068 6.279 1.00 0.00 N ATOM 57 CA ALA A 4 5.915 3.352 5.698 1.00 0.00 C ATOM 58 C ALA A 4 5.479 1.921 5.426 1.00 0.00 C ATOM 59 O ALA A 4 5.155 1.182 6.355 1.00 0.00 O ATOM 60 CB ALA A 4 7.120 3.388 6.627 1.00 0.00 C ATOM 0 H ALA A 4 4.714 3.973 7.291 1.00 0.00 H new ATOM 0 HA ALA A 4 6.214 3.827 4.764 1.00 0.00 H new ATOM 0 HB1 ALA A 4 7.947 2.844 6.171 1.00 0.00 H new ATOM 0 HB2 ALA A 4 7.416 4.423 6.799 1.00 0.00 H new ATOM 0 HB3 ALA A 4 6.860 2.922 7.578 1.00 0.00 H new ATOM 66 N THR A 5 5.435 1.542 4.161 1.00 0.00 N ATOM 67 CA THR A 5 4.999 0.207 3.791 1.00 0.00 C ATOM 68 C THR A 5 5.353 -0.086 2.332 1.00 0.00 C ATOM 69 O THR A 5 6.234 0.554 1.762 1.00 0.00 O ATOM 70 CB THR A 5 3.467 0.057 4.026 1.00 0.00 C ATOM 71 OG1 THR A 5 3.065 -1.315 3.896 1.00 0.00 O ATOM 72 CG2 THR A 5 2.672 0.914 3.051 1.00 0.00 C ATOM 0 H THR A 5 5.695 2.138 3.375 1.00 0.00 H new ATOM 0 HA THR A 5 5.518 -0.517 4.420 1.00 0.00 H new ATOM 0 HB THR A 5 3.258 0.398 5.040 1.00 0.00 H new ATOM 0 HG1 THR A 5 2.100 -1.389 4.049 1.00 0.00 H new ATOM 0 HG21 THR A 5 1.606 0.787 3.241 1.00 0.00 H new ATOM 0 HG22 THR A 5 2.942 1.962 3.184 1.00 0.00 H new ATOM 0 HG23 THR A 5 2.898 0.608 2.030 1.00 0.00 H new ATOM 80 N ASN A 6 4.655 -1.043 1.747 1.00 0.00 N ATOM 81 CA ASN A 6 4.864 -1.438 0.359 1.00 0.00 C ATOM 82 C ASN A 6 3.582 -2.064 -0.179 1.00 0.00 C ATOM 83 O ASN A 6 2.666 -2.340 0.592 1.00 0.00 O ATOM 84 CB ASN A 6 6.049 -2.410 0.237 1.00 0.00 C ATOM 85 CG ASN A 6 5.853 -3.703 1.010 1.00 0.00 C ATOM 86 OD1 ASN A 6 5.060 -4.560 0.627 1.00 0.00 O ATOM 87 ND2 ASN A 6 6.570 -3.850 2.113 1.00 0.00 N ATOM 0 H ASN A 6 3.923 -1.573 2.221 1.00 0.00 H new ATOM 0 HA ASN A 6 5.108 -0.557 -0.234 1.00 0.00 H new ATOM 0 HB2 ASN A 6 6.209 -2.645 -0.815 1.00 0.00 H new ATOM 0 HB3 ASN A 6 6.953 -1.916 0.594 1.00 0.00 H new ATOM 0 HD21 ASN A 6 6.474 -4.696 2.675 1.00 0.00 H new ATOM 0 HD22 ASN A 6 7.219 -3.118 2.401 1.00 0.00 H new ATOM 94 N CYS A 7 3.507 -2.251 -1.491 1.00 0.00 N ATOM 95 CA CYS A 7 2.313 -2.812 -2.138 1.00 0.00 C ATOM 96 C CYS A 7 1.848 -4.121 -1.488 1.00 0.00 C ATOM 97 O CYS A 7 0.651 -4.326 -1.281 1.00 0.00 O ATOM 98 CB CYS A 7 2.586 -3.053 -3.626 1.00 0.00 C ATOM 99 SG CYS A 7 3.230 -1.596 -4.515 1.00 0.00 S ATOM 0 H CYS A 7 4.262 -2.022 -2.138 1.00 0.00 H new ATOM 0 HA CYS A 7 1.514 -2.081 -2.013 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.301 -3.870 -3.725 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.662 -3.378 -4.105 1.00 0.00 H new ATOM 104 N CYS A 8 2.789 -5.004 -1.184 1.00 0.00 N ATOM 105 CA CYS A 8 2.469 -6.297 -0.582 1.00 0.00 C ATOM 106 C CYS A 8 1.963 -6.163 0.857 1.00 0.00 C ATOM 107 O CYS A 8 0.988 -6.805 1.238 1.00 0.00 O ATOM 108 CB CYS A 8 3.695 -7.214 -0.625 1.00 0.00 C ATOM 109 SG CYS A 8 3.483 -8.793 0.264 1.00 0.00 S ATOM 0 H CYS A 8 3.785 -4.850 -1.344 1.00 0.00 H new ATOM 0 HA CYS A 8 1.661 -6.735 -1.168 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.939 -7.426 -1.666 1.00 0.00 H new ATOM 0 HB3 CYS A 8 4.547 -6.683 -0.200 1.00 0.00 H new ATOM 114 N ALA A 9 2.641 -5.347 1.657 1.00 0.00 N ATOM 115 CA ALA A 9 2.269 -5.155 3.059 1.00 0.00 C ATOM 116 C ALA A 9 1.041 -4.260 3.212 1.00 0.00 C ATOM 117 O ALA A 9 0.366 -4.293 4.242 1.00 0.00 O ATOM 118 CB ALA A 9 3.440 -4.579 3.838 1.00 0.00 C ATOM 0 H ALA A 9 3.453 -4.806 1.360 1.00 0.00 H new ATOM 0 HA ALA A 9 2.010 -6.133 3.464 1.00 0.00 H new ATOM 0 HB1 ALA A 9 3.151 -4.441 4.880 1.00 0.00 H new ATOM 0 HB2 ALA A 9 4.286 -5.265 3.784 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.724 -3.618 3.410 1.00 0.00 H new ATOM 124 N GLY A 10 0.776 -3.450 2.198 1.00 0.00 N ATOM 125 CA GLY A 10 -0.352 -2.541 2.238 1.00 0.00 C ATOM 126 C GLY A 10 -1.682 -3.253 2.382 1.00 0.00 C ATOM 127 O GLY A 10 -1.889 -4.324 1.809 1.00 0.00 O ATOM 0 H GLY A 10 1.327 -3.406 1.341 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.225 -1.849 3.071 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.363 -1.944 1.326 1.00 0.00 H new ATOM 131 N THR A 11 -2.585 -2.653 3.141 1.00 0.00 N ATOM 132 CA THR A 11 -3.905 -3.222 3.359 1.00 0.00 C ATOM 133 C THR A 11 -4.713 -3.214 2.062 1.00 0.00 C ATOM 134 O THR A 11 -4.722 -2.214 1.340 1.00 0.00 O ATOM 135 CB THR A 11 -4.659 -2.429 4.443 1.00 0.00 C ATOM 136 OG1 THR A 11 -3.796 -2.218 5.567 1.00 0.00 O ATOM 137 CG2 THR A 11 -5.911 -3.168 4.894 1.00 0.00 C ATOM 0 H THR A 11 -2.426 -1.766 3.619 1.00 0.00 H new ATOM 0 HA THR A 11 -3.780 -4.252 3.692 1.00 0.00 H new ATOM 0 HB THR A 11 -4.961 -1.471 4.020 1.00 0.00 H new ATOM 0 HG1 THR A 11 -4.275 -1.712 6.256 1.00 0.00 H new ATOM 0 HG21 THR A 11 -6.422 -2.584 5.659 1.00 0.00 H new ATOM 0 HG22 THR A 11 -6.576 -3.311 4.042 1.00 0.00 H new ATOM 0 HG23 THR A 11 -5.633 -4.139 5.304 1.00 0.00 H new ATOM 145 N LYS A 12 -5.381 -4.329 1.769 1.00 0.00 N ATOM 146 CA LYS A 12 -6.186 -4.448 0.556 1.00 0.00 C ATOM 147 C LYS A 12 -7.218 -3.328 0.482 1.00 0.00 C ATOM 148 O LYS A 12 -7.915 -3.052 1.458 1.00 0.00 O ATOM 149 CB LYS A 12 -6.894 -5.807 0.515 1.00 0.00 C ATOM 150 CG LYS A 12 -7.597 -6.087 -0.805 1.00 0.00 C ATOM 151 CD LYS A 12 -6.600 -6.367 -1.920 1.00 0.00 C ATOM 152 CE LYS A 12 -7.267 -6.374 -3.285 1.00 0.00 C ATOM 153 NZ LYS A 12 -7.727 -5.017 -3.686 1.00 0.00 N ATOM 0 H LYS A 12 -5.380 -5.163 2.356 1.00 0.00 H new ATOM 0 HA LYS A 12 -5.518 -4.368 -0.302 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.163 -6.594 0.702 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -7.624 -5.851 1.323 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -8.264 -6.941 -0.689 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -8.217 -5.233 -1.076 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.814 -5.612 -1.903 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.120 -7.330 -1.745 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.567 -6.754 -4.029 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -8.117 -7.056 -3.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -8.761 -5.021 -3.800 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -7.462 -4.330 -2.952 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -7.280 -4.751 -4.587 1.00 0.00 H new ATOM 166 N GLY A 13 -7.298 -2.673 -0.667 1.00 0.00 N ATOM 167 CA GLY A 13 -8.237 -1.583 -0.826 1.00 0.00 C ATOM 168 C GLY A 13 -7.586 -0.243 -0.564 1.00 0.00 C ATOM 169 O GLY A 13 -7.918 0.759 -1.208 1.00 0.00 O ATOM 0 H GLY A 13 -6.731 -2.876 -1.490 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -8.645 -1.598 -1.837 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -9.074 -1.721 -0.142 1.00 0.00 H new ATOM 173 N CYS A 14 -6.647 -0.226 0.372 1.00 0.00 N ATOM 174 CA CYS A 14 -5.931 0.992 0.705 1.00 0.00 C ATOM 175 C CYS A 14 -4.991 1.335 -0.434 1.00 0.00 C ATOM 176 O CYS A 14 -4.157 0.525 -0.826 1.00 0.00 O ATOM 177 CB CYS A 14 -5.150 0.822 2.007 1.00 0.00 C ATOM 178 SG CYS A 14 -4.401 2.362 2.628 1.00 0.00 S ATOM 0 H CYS A 14 -6.365 -1.044 0.913 1.00 0.00 H new ATOM 0 HA CYS A 14 -6.645 1.803 0.849 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -5.818 0.422 2.770 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.363 0.084 1.853 1.00 0.00 H new ATOM 183 N LYS A 15 -5.141 2.528 -0.973 1.00 0.00 N ATOM 184 CA LYS A 15 -4.312 2.967 -2.083 1.00 0.00 C ATOM 185 C LYS A 15 -3.219 3.906 -1.601 1.00 0.00 C ATOM 186 O LYS A 15 -3.496 4.994 -1.102 1.00 0.00 O ATOM 187 CB LYS A 15 -5.189 3.627 -3.151 1.00 0.00 C ATOM 188 CG LYS A 15 -6.219 4.595 -2.589 1.00 0.00 C ATOM 189 CD LYS A 15 -7.355 4.830 -3.571 1.00 0.00 C ATOM 190 CE LYS A 15 -8.114 3.543 -3.863 1.00 0.00 C ATOM 191 NZ LYS A 15 -8.697 2.944 -2.629 1.00 0.00 N ATOM 0 H LYS A 15 -5.829 3.213 -0.662 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.821 2.101 -2.528 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -4.549 4.160 -3.854 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -5.705 2.850 -3.715 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -6.619 4.200 -1.655 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -5.738 5.544 -2.354 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -8.040 5.574 -3.165 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -6.956 5.237 -4.500 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -8.911 3.747 -4.578 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -7.442 2.824 -4.332 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -9.639 2.558 -2.842 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -8.079 2.180 -2.289 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -8.780 3.675 -1.894 1.00 0.00 H new ATOM 204 N TYR A 16 -1.980 3.468 -1.737 1.00 0.00 N ATOM 205 CA TYR A 16 -0.842 4.256 -1.297 1.00 0.00 C ATOM 206 C TYR A 16 -0.297 5.118 -2.426 1.00 0.00 C ATOM 207 O TYR A 16 -0.154 4.664 -3.567 1.00 0.00 O ATOM 208 CB TYR A 16 0.245 3.341 -0.723 1.00 0.00 C ATOM 209 CG TYR A 16 -0.255 2.481 0.420 1.00 0.00 C ATOM 210 CD1 TYR A 16 -0.953 1.303 0.176 1.00 0.00 C ATOM 211 CD2 TYR A 16 -0.058 2.863 1.741 1.00 0.00 C ATOM 212 CE1 TYR A 16 -1.437 0.532 1.214 1.00 0.00 C ATOM 213 CE2 TYR A 16 -0.536 2.093 2.786 1.00 0.00 C ATOM 214 CZ TYR A 16 -1.226 0.930 2.516 1.00 0.00 C ATOM 215 OH TYR A 16 -1.712 0.165 3.554 1.00 0.00 O ATOM 0 H TYR A 16 -1.736 2.568 -2.150 1.00 0.00 H new ATOM 0 HA TYR A 16 -1.176 4.930 -0.508 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.628 2.698 -1.515 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.080 3.950 -0.376 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -1.119 0.986 -0.843 1.00 0.00 H new ATOM 0 HD2 TYR A 16 0.477 3.776 1.956 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -1.979 -0.379 1.006 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -0.370 2.401 3.808 1.00 0.00 H new ATOM 0 HH TYR A 16 -1.477 0.585 4.408 1.00 0.00 H new ATOM 225 N PHE A 17 -0.005 6.365 -2.093 1.00 0.00 N ATOM 226 CA PHE A 17 0.519 7.330 -3.042 1.00 0.00 C ATOM 227 C PHE A 17 1.881 7.839 -2.582 1.00 0.00 C ATOM 228 O PHE A 17 2.234 7.750 -1.392 1.00 0.00 O ATOM 229 CB PHE A 17 -0.419 8.531 -3.202 1.00 0.00 C ATOM 230 CG PHE A 17 -1.768 8.232 -3.803 1.00 0.00 C ATOM 231 CD1 PHE A 17 -2.653 7.362 -3.189 1.00 0.00 C ATOM 232 CD2 PHE A 17 -2.158 8.852 -4.981 1.00 0.00 C ATOM 233 CE1 PHE A 17 -3.895 7.110 -3.739 1.00 0.00 C ATOM 234 CE2 PHE A 17 -3.399 8.606 -5.533 1.00 0.00 C ATOM 235 CZ PHE A 17 -4.269 7.732 -4.912 1.00 0.00 C ATOM 0 H PHE A 17 -0.126 6.737 -1.151 1.00 0.00 H new ATOM 0 HA PHE A 17 0.609 6.820 -4.001 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -0.571 8.983 -2.222 1.00 0.00 H new ATOM 0 HB3 PHE A 17 0.078 9.276 -3.823 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.369 6.874 -2.268 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -1.482 9.536 -5.473 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -4.573 6.426 -3.251 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -3.689 9.097 -6.450 1.00 0.00 H new ATOM 0 HZ PHE A 17 -5.239 7.536 -5.343 1.00 0.00 H new ATOM 245 N SER A 18 2.635 8.372 -3.524 1.00 0.00 N ATOM 246 CA SER A 18 3.954 8.902 -3.238 1.00 0.00 C ATOM 247 C SER A 18 3.910 10.385 -2.908 1.00 0.00 C ATOM 248 O SER A 18 2.897 11.058 -3.121 1.00 0.00 O ATOM 249 CB SER A 18 4.875 8.670 -4.428 1.00 0.00 C ATOM 250 OG SER A 18 4.141 8.673 -5.637 1.00 0.00 O ATOM 0 H SER A 18 2.354 8.450 -4.501 1.00 0.00 H new ATOM 0 HA SER A 18 4.337 8.376 -2.363 1.00 0.00 H new ATOM 0 HB2 SER A 18 5.640 9.446 -4.459 1.00 0.00 H new ATOM 0 HB3 SER A 18 5.392 7.717 -4.313 1.00 0.00 H new ATOM 0 HG SER A 18 4.031 9.595 -5.951 1.00 0.00 H new ATOM 256 N ASP A 19 5.032 10.882 -2.413 1.00 0.00 N ATOM 257 CA ASP A 19 5.184 12.289 -2.072 1.00 0.00 C ATOM 258 C ASP A 19 5.075 13.133 -3.333 1.00 0.00 C ATOM 259 O ASP A 19 4.591 14.264 -3.300 1.00 0.00 O ATOM 260 CB ASP A 19 6.537 12.524 -1.395 1.00 0.00 C ATOM 261 CG ASP A 19 7.707 12.125 -2.275 1.00 0.00 C ATOM 262 OD1 ASP A 19 7.763 10.942 -2.685 1.00 0.00 O ATOM 263 OD2 ASP A 19 8.564 12.987 -2.555 1.00 0.00 O ATOM 0 H ASP A 19 5.865 10.321 -2.236 1.00 0.00 H new ATOM 0 HA ASP A 19 4.394 12.577 -1.379 1.00 0.00 H new ATOM 0 HB2 ASP A 19 6.629 13.577 -1.131 1.00 0.00 H new ATOM 0 HB3 ASP A 19 6.577 11.957 -0.465 1.00 0.00 H new ATOM 268 N ASP A 20 5.521 12.553 -4.447 1.00 0.00 N ATOM 269 CA ASP A 20 5.476 13.222 -5.746 1.00 0.00 C ATOM 270 C ASP A 20 4.031 13.507 -6.173 1.00 0.00 C ATOM 271 O ASP A 20 3.785 14.371 -7.015 1.00 0.00 O ATOM 272 CB ASP A 20 6.223 12.408 -6.825 1.00 0.00 C ATOM 273 CG ASP A 20 5.747 10.970 -6.954 1.00 0.00 C ATOM 274 OD1 ASP A 20 4.538 10.752 -7.147 1.00 0.00 O ATOM 275 OD2 ASP A 20 6.583 10.042 -6.877 1.00 0.00 O ATOM 0 H ASP A 20 5.920 11.615 -4.475 1.00 0.00 H new ATOM 0 HA ASP A 20 5.988 14.178 -5.640 1.00 0.00 H new ATOM 0 HB2 ASP A 20 6.106 12.906 -7.787 1.00 0.00 H new ATOM 0 HB3 ASP A 20 7.288 12.408 -6.593 1.00 0.00 H new ATOM 280 N GLY A 21 3.076 12.798 -5.568 1.00 0.00 N ATOM 281 CA GLY A 21 1.673 13.014 -5.881 1.00 0.00 C ATOM 282 C GLY A 21 1.087 11.964 -6.804 1.00 0.00 C ATOM 283 O GLY A 21 -0.109 11.983 -7.094 1.00 0.00 O ATOM 0 H GLY A 21 3.251 12.078 -4.867 1.00 0.00 H new ATOM 0 HA2 GLY A 21 1.101 13.030 -4.953 1.00 0.00 H new ATOM 0 HA3 GLY A 21 1.559 13.995 -6.342 1.00 0.00 H new ATOM 287 N THR A 22 1.918 11.052 -7.268 1.00 0.00 N ATOM 288 CA THR A 22 1.471 10.001 -8.165 1.00 0.00 C ATOM 289 C THR A 22 1.001 8.780 -7.379 1.00 0.00 C ATOM 290 O THR A 22 1.516 8.483 -6.300 1.00 0.00 O ATOM 291 CB THR A 22 2.601 9.581 -9.125 1.00 0.00 C ATOM 292 OG1 THR A 22 3.325 10.739 -9.556 1.00 0.00 O ATOM 293 CG2 THR A 22 2.050 8.851 -10.341 1.00 0.00 C ATOM 0 H THR A 22 2.911 11.016 -7.038 1.00 0.00 H new ATOM 0 HA THR A 22 0.637 10.398 -8.745 1.00 0.00 H new ATOM 0 HB THR A 22 3.265 8.904 -8.588 1.00 0.00 H new ATOM 0 HG1 THR A 22 3.922 11.037 -8.839 1.00 0.00 H new ATOM 0 HG21 THR A 22 2.872 8.568 -10.999 1.00 0.00 H new ATOM 0 HG22 THR A 22 1.519 7.956 -10.018 1.00 0.00 H new ATOM 0 HG23 THR A 22 1.364 9.506 -10.879 1.00 0.00 H new ATOM 301 N PHE A 23 0.028 8.069 -7.924 1.00 0.00 N ATOM 302 CA PHE A 23 -0.483 6.873 -7.281 1.00 0.00 C ATOM 303 C PHE A 23 0.566 5.772 -7.360 1.00 0.00 C ATOM 304 O PHE A 23 1.092 5.487 -8.436 1.00 0.00 O ATOM 305 CB PHE A 23 -1.786 6.427 -7.956 1.00 0.00 C ATOM 306 CG PHE A 23 -2.319 5.109 -7.465 1.00 0.00 C ATOM 307 CD1 PHE A 23 -2.464 4.862 -6.110 1.00 0.00 C ATOM 308 CD2 PHE A 23 -2.680 4.119 -8.364 1.00 0.00 C ATOM 309 CE1 PHE A 23 -2.955 3.652 -5.663 1.00 0.00 C ATOM 310 CE2 PHE A 23 -3.173 2.908 -7.923 1.00 0.00 C ATOM 311 CZ PHE A 23 -3.310 2.673 -6.569 1.00 0.00 C ATOM 0 H PHE A 23 -0.423 8.300 -8.809 1.00 0.00 H new ATOM 0 HA PHE A 23 -0.698 7.085 -6.234 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -2.544 7.194 -7.797 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -1.620 6.360 -9.031 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -2.190 5.624 -5.396 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -2.574 4.297 -9.424 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -3.062 3.471 -4.604 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -3.451 2.145 -8.635 1.00 0.00 H new ATOM 0 HZ PHE A 23 -3.694 1.726 -6.220 1.00 0.00 H new ATOM 321 N VAL A 24 0.878 5.169 -6.226 1.00 0.00 N ATOM 322 CA VAL A 24 1.873 4.115 -6.191 1.00 0.00 C ATOM 323 C VAL A 24 1.234 2.746 -6.399 1.00 0.00 C ATOM 324 O VAL A 24 1.496 2.086 -7.404 1.00 0.00 O ATOM 325 CB VAL A 24 2.665 4.129 -4.867 1.00 0.00 C ATOM 326 CG1 VAL A 24 3.610 2.939 -4.785 1.00 0.00 C ATOM 327 CG2 VAL A 24 3.443 5.423 -4.730 1.00 0.00 C ATOM 0 H VAL A 24 0.459 5.390 -5.323 1.00 0.00 H new ATOM 0 HA VAL A 24 2.567 4.305 -7.009 1.00 0.00 H new ATOM 0 HB VAL A 24 1.951 4.057 -4.046 1.00 0.00 H new ATOM 0 HG11 VAL A 24 4.156 2.972 -3.842 1.00 0.00 H new ATOM 0 HG12 VAL A 24 3.036 2.014 -4.839 1.00 0.00 H new ATOM 0 HG13 VAL A 24 4.316 2.977 -5.615 1.00 0.00 H new ATOM 0 HG21 VAL A 24 3.996 5.417 -3.791 1.00 0.00 H new ATOM 0 HG22 VAL A 24 4.141 5.518 -5.562 1.00 0.00 H new ATOM 0 HG23 VAL A 24 2.752 6.266 -4.739 1.00 0.00 H new ATOM 337 N CYS A 25 0.404 2.321 -5.451 1.00 0.00 N ATOM 338 CA CYS A 25 -0.251 1.019 -5.543 1.00 0.00 C ATOM 339 C CYS A 25 -1.173 0.783 -4.358 1.00 0.00 C ATOM 340 O CYS A 25 -0.960 1.330 -3.274 1.00 0.00 O ATOM 341 CB CYS A 25 0.798 -0.100 -5.578 1.00 0.00 C ATOM 342 SG CYS A 25 1.882 -0.133 -4.110 1.00 0.00 S ATOM 0 H CYS A 25 0.170 2.855 -4.614 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.839 1.011 -6.461 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.290 -1.060 -5.665 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.413 0.018 -6.470 1.00 0.00 H new ATOM 347 N GLU A 26 -2.172 -0.062 -4.554 1.00 0.00 N ATOM 348 CA GLU A 26 -3.084 -0.411 -3.484 1.00 0.00 C ATOM 349 C GLU A 26 -2.556 -1.669 -2.813 1.00 0.00 C ATOM 350 O GLU A 26 -1.843 -2.452 -3.445 1.00 0.00 O ATOM 351 CB GLU A 26 -4.513 -0.633 -3.998 1.00 0.00 C ATOM 352 CG GLU A 26 -4.669 -1.838 -4.912 1.00 0.00 C ATOM 353 CD GLU A 26 -5.811 -2.749 -4.493 1.00 0.00 C ATOM 354 OE1 GLU A 26 -6.433 -2.503 -3.431 1.00 0.00 O ATOM 355 OE2 GLU A 26 -6.092 -3.729 -5.216 1.00 0.00 O ATOM 0 H GLU A 26 -2.370 -0.517 -5.445 1.00 0.00 H new ATOM 0 HA GLU A 26 -3.136 0.413 -2.772 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -5.180 -0.751 -3.144 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -4.837 0.259 -4.534 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -4.839 -1.495 -5.933 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -3.739 -2.407 -4.918 1.00 0.00 H new ATOM 362 N GLY A 27 -2.881 -1.856 -1.547 1.00 0.00 N ATOM 363 CA GLY A 27 -2.408 -3.024 -0.840 1.00 0.00 C ATOM 364 C GLY A 27 -2.930 -4.309 -1.450 1.00 0.00 C ATOM 365 O GLY A 27 -4.138 -4.493 -1.585 1.00 0.00 O ATOM 0 H GLY A 27 -3.462 -1.223 -0.997 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -1.318 -3.036 -0.848 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -2.718 -2.966 0.203 1.00 0.00 H new ATOM 369 N GLU A 28 -2.022 -5.196 -1.829 1.00 0.00 N ATOM 370 CA GLU A 28 -2.405 -6.460 -2.438 1.00 0.00 C ATOM 371 C GLU A 28 -2.598 -7.552 -1.385 1.00 0.00 C ATOM 372 O GLU A 28 -2.458 -8.746 -1.678 1.00 0.00 O ATOM 373 CB GLU A 28 -1.361 -6.892 -3.469 1.00 0.00 C ATOM 374 CG GLU A 28 0.016 -7.142 -2.880 1.00 0.00 C ATOM 375 CD GLU A 28 0.989 -7.692 -3.898 1.00 0.00 C ATOM 376 OE1 GLU A 28 1.420 -6.932 -4.782 1.00 0.00 O ATOM 377 OE2 GLU A 28 1.300 -8.900 -3.820 1.00 0.00 O ATOM 0 H GLU A 28 -1.016 -5.064 -1.726 1.00 0.00 H new ATOM 0 HA GLU A 28 -3.360 -6.312 -2.943 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -1.705 -7.801 -3.962 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -1.283 -6.123 -4.237 1.00 0.00 H new ATOM 0 HG2 GLU A 28 0.409 -6.210 -2.473 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -0.069 -7.842 -2.049 1.00 0.00 H new ATOM 384 N SER A 29 -2.936 -7.139 -0.169 1.00 0.00 N ATOM 385 CA SER A 29 -3.169 -8.070 0.931 1.00 0.00 C ATOM 386 C SER A 29 -4.549 -8.716 0.812 1.00 0.00 C ATOM 387 O SER A 29 -5.419 -8.517 1.661 1.00 0.00 O ATOM 388 CB SER A 29 -3.036 -7.355 2.277 1.00 0.00 C ATOM 389 OG SER A 29 -1.714 -6.886 2.475 1.00 0.00 O ATOM 0 H SER A 29 -3.056 -6.158 0.082 1.00 0.00 H new ATOM 0 HA SER A 29 -2.414 -8.855 0.875 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.733 -6.518 2.318 1.00 0.00 H new ATOM 0 HB3 SER A 29 -3.308 -8.036 3.083 1.00 0.00 H new ATOM 0 HG SER A 29 -1.633 -5.977 2.118 1.00 0.00 H new ATOM 395 N ASP A 30 -4.734 -9.484 -0.252 1.00 0.00 N ATOM 396 CA ASP A 30 -5.993 -10.173 -0.504 1.00 0.00 C ATOM 397 C ASP A 30 -6.226 -11.253 0.550 1.00 0.00 C ATOM 398 O ASP A 30 -5.352 -12.075 0.803 1.00 0.00 O ATOM 399 CB ASP A 30 -5.976 -10.781 -1.911 1.00 0.00 C ATOM 400 CG ASP A 30 -7.025 -11.858 -2.104 1.00 0.00 C ATOM 401 OD1 ASP A 30 -8.222 -11.570 -1.908 1.00 0.00 O ATOM 402 OD2 ASP A 30 -6.643 -12.995 -2.452 1.00 0.00 O ATOM 0 H ASP A 30 -4.020 -9.647 -0.962 1.00 0.00 H new ATOM 0 HA ASP A 30 -6.813 -9.457 -0.442 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -6.136 -9.990 -2.644 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -4.990 -11.203 -2.107 1.00 0.00 H new ATOM 407 N PRO A 31 -7.406 -11.247 1.190 1.00 0.00 N ATOM 408 CA PRO A 31 -7.752 -12.218 2.238 1.00 0.00 C ATOM 409 C PRO A 31 -7.861 -13.652 1.722 1.00 0.00 C ATOM 410 O PRO A 31 -7.805 -14.606 2.502 1.00 0.00 O ATOM 411 CB PRO A 31 -9.113 -11.731 2.745 1.00 0.00 C ATOM 412 CG PRO A 31 -9.672 -10.919 1.629 1.00 0.00 C ATOM 413 CD PRO A 31 -8.492 -10.281 0.956 1.00 0.00 C ATOM 0 HA PRO A 31 -6.979 -12.261 3.006 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -9.766 -12.569 2.989 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -9.006 -11.135 3.652 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -10.229 -11.544 0.931 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -10.364 -10.164 2.003 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -8.671 -10.127 -0.108 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -8.263 -9.306 1.386 1.00 0.00 H new ATOM 421 N ARG A 32 -8.037 -13.805 0.417 1.00 0.00 N ATOM 422 CA ARG A 32 -8.168 -15.125 -0.179 1.00 0.00 C ATOM 423 C ARG A 32 -6.839 -15.883 -0.151 1.00 0.00 C ATOM 424 O ARG A 32 -6.823 -17.100 0.062 1.00 0.00 O ATOM 425 CB ARG A 32 -8.699 -15.018 -1.614 1.00 0.00 C ATOM 426 CG ARG A 32 -8.898 -16.358 -2.317 1.00 0.00 C ATOM 427 CD ARG A 32 -9.955 -17.217 -1.632 1.00 0.00 C ATOM 428 NE ARG A 32 -9.474 -17.795 -0.375 1.00 0.00 N ATOM 429 CZ ARG A 32 -10.221 -18.519 0.454 1.00 0.00 C ATOM 430 NH1 ARG A 32 -11.495 -18.769 0.161 1.00 0.00 N ATOM 431 NH2 ARG A 32 -9.695 -18.992 1.579 1.00 0.00 N ATOM 0 H ARG A 32 -8.092 -13.033 -0.247 1.00 0.00 H new ATOM 0 HA ARG A 32 -8.886 -15.690 0.416 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -9.650 -14.486 -1.597 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -8.006 -14.414 -2.200 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -9.190 -16.183 -3.353 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -7.952 -16.899 -2.339 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -10.840 -16.612 -1.436 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -10.260 -18.019 -2.305 1.00 0.00 H new ATOM 0 HE ARG A 32 -8.501 -17.631 -0.118 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -11.901 -18.405 -0.701 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -12.065 -19.324 0.799 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -8.719 -18.800 1.806 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -10.267 -19.547 2.215 1.00 0.00 H new ATOM 444 N ASN A 33 -5.737 -15.176 -0.367 1.00 0.00 N ATOM 445 CA ASN A 33 -4.421 -15.808 -0.368 1.00 0.00 C ATOM 446 C ASN A 33 -3.545 -15.263 0.761 1.00 0.00 C ATOM 447 O ASN A 33 -3.462 -14.055 0.968 1.00 0.00 O ATOM 448 CB ASN A 33 -3.736 -15.621 -1.735 1.00 0.00 C ATOM 449 CG ASN A 33 -3.157 -14.229 -1.951 1.00 0.00 C ATOM 450 OD1 ASN A 33 -1.982 -13.977 -1.679 1.00 0.00 O ATOM 451 ND2 ASN A 33 -3.976 -13.309 -2.432 1.00 0.00 N ATOM 0 H ASN A 33 -5.726 -14.171 -0.543 1.00 0.00 H new ATOM 0 HA ASN A 33 -4.557 -16.875 -0.194 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -2.936 -16.355 -1.833 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -4.459 -15.829 -2.524 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -3.640 -12.359 -2.588 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -4.944 -13.550 -2.647 1.00 0.00 H new ATOM 458 N PRO A 34 -2.879 -16.153 1.513 1.00 0.00 N ATOM 459 CA PRO A 34 -2.006 -15.748 2.619 1.00 0.00 C ATOM 460 C PRO A 34 -0.812 -14.940 2.117 1.00 0.00 C ATOM 461 O PRO A 34 -0.095 -15.372 1.212 1.00 0.00 O ATOM 462 CB PRO A 34 -1.545 -17.076 3.229 1.00 0.00 C ATOM 463 CG PRO A 34 -1.746 -18.090 2.155 1.00 0.00 C ATOM 464 CD PRO A 34 -2.919 -17.614 1.344 1.00 0.00 C ATOM 0 HA PRO A 34 -2.516 -15.106 3.336 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -0.500 -17.027 3.534 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -2.125 -17.324 4.118 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -0.855 -18.181 1.534 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -1.941 -19.075 2.580 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -2.826 -17.900 0.296 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -3.856 -18.035 1.707 1.00 0.00 H new ATOM 472 N LYS A 35 -0.615 -13.760 2.688 1.00 0.00 N ATOM 473 CA LYS A 35 0.473 -12.893 2.268 1.00 0.00 C ATOM 474 C LYS A 35 0.815 -11.881 3.356 1.00 0.00 C ATOM 475 O LYS A 35 -0.065 -11.423 4.084 1.00 0.00 O ATOM 476 CB LYS A 35 0.068 -12.160 0.988 1.00 0.00 C ATOM 477 CG LYS A 35 1.182 -11.338 0.366 1.00 0.00 C ATOM 478 CD LYS A 35 0.661 -10.483 -0.775 1.00 0.00 C ATOM 479 CE LYS A 35 0.022 -11.329 -1.861 1.00 0.00 C ATOM 480 NZ LYS A 35 -0.540 -10.491 -2.948 1.00 0.00 N ATOM 0 H LYS A 35 -1.192 -13.384 3.440 1.00 0.00 H new ATOM 0 HA LYS A 35 1.356 -13.504 2.082 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -0.281 -12.891 0.258 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -0.774 -11.504 1.209 1.00 0.00 H new ATOM 0 HG2 LYS A 35 1.634 -10.700 1.125 1.00 0.00 H new ATOM 0 HG3 LYS A 35 1.965 -12.001 -0.001 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -0.069 -9.770 -0.392 1.00 0.00 H new ATOM 0 HD3 LYS A 35 1.481 -9.903 -1.200 1.00 0.00 H new ATOM 0 HE2 LYS A 35 0.764 -12.012 -2.274 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.769 -11.942 -1.428 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -1.013 -11.100 -3.646 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -1.229 -9.822 -2.549 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 0.227 -9.963 -3.411 1.00 0.00 H new ATOM 493 N ALA A 36 2.095 -11.534 3.450 1.00 0.00 N ATOM 494 CA ALA A 36 2.572 -10.569 4.432 1.00 0.00 C ATOM 495 C ALA A 36 4.010 -10.170 4.122 1.00 0.00 C ATOM 496 O ALA A 36 4.900 -11.022 4.054 1.00 0.00 O ATOM 497 CB ALA A 36 2.478 -11.141 5.842 1.00 0.00 C ATOM 0 H ALA A 36 2.827 -11.913 2.850 1.00 0.00 H new ATOM 0 HA ALA A 36 1.939 -9.683 4.378 1.00 0.00 H new ATOM 0 HB1 ALA A 36 2.839 -10.404 6.559 1.00 0.00 H new ATOM 0 HB2 ALA A 36 1.440 -11.387 6.066 1.00 0.00 H new ATOM 0 HB3 ALA A 36 3.087 -12.042 5.910 1.00 0.00 H new ATOM 503 N CYS A 37 4.244 -8.878 3.937 1.00 0.00 N ATOM 504 CA CYS A 37 5.587 -8.394 3.631 1.00 0.00 C ATOM 505 C CYS A 37 6.026 -7.247 4.550 1.00 0.00 C ATOM 506 O CYS A 37 6.482 -6.211 4.064 1.00 0.00 O ATOM 507 CB CYS A 37 5.663 -7.927 2.175 1.00 0.00 C ATOM 508 SG CYS A 37 5.343 -9.230 0.945 1.00 0.00 S ATOM 0 H CYS A 37 3.531 -8.151 3.992 1.00 0.00 H new ATOM 0 HA CYS A 37 6.265 -9.231 3.796 1.00 0.00 H new ATOM 0 HB2 CYS A 37 4.944 -7.121 2.027 1.00 0.00 H new ATOM 0 HB3 CYS A 37 6.653 -7.508 1.992 1.00 0.00 H new ATOM 513 N PRO A 38 5.933 -7.402 5.889 1.00 0.00 N ATOM 514 CA PRO A 38 6.353 -6.364 6.830 1.00 0.00 C ATOM 515 C PRO A 38 7.862 -6.406 7.069 1.00 0.00 C ATOM 516 O PRO A 38 8.332 -6.253 8.192 1.00 0.00 O ATOM 517 CB PRO A 38 5.592 -6.710 8.123 1.00 0.00 C ATOM 518 CG PRO A 38 4.832 -7.971 7.840 1.00 0.00 C ATOM 519 CD PRO A 38 5.444 -8.578 6.610 1.00 0.00 C ATOM 0 HA PRO A 38 6.138 -5.361 6.462 1.00 0.00 H new ATOM 0 HB2 PRO A 38 6.282 -6.851 8.955 1.00 0.00 H new ATOM 0 HB3 PRO A 38 4.915 -5.903 8.404 1.00 0.00 H new ATOM 0 HG2 PRO A 38 4.896 -8.659 8.683 1.00 0.00 H new ATOM 0 HG3 PRO A 38 3.775 -7.758 7.681 1.00 0.00 H new ATOM 0 HD2 PRO A 38 6.251 -9.268 6.856 1.00 0.00 H new ATOM 0 HD3 PRO A 38 4.713 -9.137 6.026 1.00 0.00 H new ATOM 527 N ARG A 39 8.613 -6.629 5.998 1.00 0.00 N ATOM 528 CA ARG A 39 10.069 -6.704 6.070 1.00 0.00 C ATOM 529 C ARG A 39 10.687 -5.844 4.977 1.00 0.00 C ATOM 530 O ARG A 39 11.750 -6.162 4.451 1.00 0.00 O ATOM 531 CB ARG A 39 10.561 -8.155 5.914 1.00 0.00 C ATOM 532 CG ARG A 39 10.401 -9.029 7.154 1.00 0.00 C ATOM 533 CD ARG A 39 8.961 -9.481 7.367 1.00 0.00 C ATOM 534 NE ARG A 39 8.455 -10.311 6.266 1.00 0.00 N ATOM 535 CZ ARG A 39 8.846 -11.567 6.021 1.00 0.00 C ATOM 536 NH1 ARG A 39 9.744 -12.157 6.805 1.00 0.00 N ATOM 537 NH2 ARG A 39 8.323 -12.237 4.996 1.00 0.00 N ATOM 0 H ARG A 39 8.235 -6.762 5.060 1.00 0.00 H new ATOM 0 HA ARG A 39 10.376 -6.337 7.049 1.00 0.00 H new ATOM 0 HB2 ARG A 39 10.020 -8.619 5.089 1.00 0.00 H new ATOM 0 HB3 ARG A 39 11.614 -8.137 5.634 1.00 0.00 H new ATOM 0 HG2 ARG A 39 11.044 -9.905 7.063 1.00 0.00 H new ATOM 0 HG3 ARG A 39 10.738 -8.476 8.031 1.00 0.00 H new ATOM 0 HD2 ARG A 39 8.896 -10.043 8.299 1.00 0.00 H new ATOM 0 HD3 ARG A 39 8.323 -8.604 7.478 1.00 0.00 H new ATOM 0 HE ARG A 39 7.757 -9.902 5.645 1.00 0.00 H new ATOM 0 HH11 ARG A 39 10.139 -11.652 7.598 1.00 0.00 H new ATOM 0 HH12 ARG A 39 10.038 -13.115 6.613 1.00 0.00 H new ATOM 0 HH21 ARG A 39 7.625 -11.793 4.399 1.00 0.00 H new ATOM 0 HH22 ARG A 39 8.620 -13.194 4.808 1.00 0.00 H new ATOM 550 N ASN A 40 10.005 -4.755 4.641 1.00 0.00 N ATOM 551 CA ASN A 40 10.467 -3.834 3.607 1.00 0.00 C ATOM 552 C ASN A 40 9.552 -2.621 3.546 1.00 0.00 C ATOM 553 O ASN A 40 8.366 -2.716 3.864 1.00 0.00 O ATOM 554 CB ASN A 40 10.498 -4.516 2.230 1.00 0.00 C ATOM 555 CG ASN A 40 11.007 -3.589 1.140 1.00 0.00 C ATOM 556 OD1 ASN A 40 12.150 -3.136 1.181 1.00 0.00 O ATOM 557 ND2 ASN A 40 10.159 -3.287 0.167 1.00 0.00 N ATOM 0 H ASN A 40 9.122 -4.486 5.074 1.00 0.00 H new ATOM 0 HA ASN A 40 11.479 -3.522 3.864 1.00 0.00 H new ATOM 0 HB2 ASN A 40 11.134 -5.400 2.279 1.00 0.00 H new ATOM 0 HB3 ASN A 40 9.495 -4.859 1.974 1.00 0.00 H new ATOM 0 HD21 ASN A 40 10.446 -2.658 -0.583 1.00 0.00 H new ATOM 0 HD22 ASN A 40 9.219 -3.683 0.168 1.00 0.00 H new ATOM 564 N ALA A 41 10.099 -1.497 3.124 1.00 0.00 N ATOM 565 CA ALA A 41 9.337 -0.270 2.994 1.00 0.00 C ATOM 566 C ALA A 41 9.786 0.469 1.747 1.00 0.00 C ATOM 567 O ALA A 41 10.977 0.728 1.570 1.00 0.00 O ATOM 568 CB ALA A 41 9.507 0.604 4.229 1.00 0.00 C ATOM 0 H ALA A 41 11.081 -1.409 2.862 1.00 0.00 H new ATOM 0 HA ALA A 41 8.278 -0.514 2.904 1.00 0.00 H new ATOM 0 HB1 ALA A 41 8.927 1.519 4.110 1.00 0.00 H new ATOM 0 HB2 ALA A 41 9.156 0.064 5.108 1.00 0.00 H new ATOM 0 HB3 ALA A 41 10.560 0.856 4.354 1.00 0.00 H new ATOM 574 N ASP A 42 8.840 0.789 0.881 1.00 0.00 N ATOM 575 CA ASP A 42 9.151 1.483 -0.357 1.00 0.00 C ATOM 576 C ASP A 42 9.359 2.961 -0.082 1.00 0.00 C ATOM 577 O ASP A 42 8.517 3.614 0.533 1.00 0.00 O ATOM 578 CB ASP A 42 8.040 1.283 -1.393 1.00 0.00 C ATOM 579 CG ASP A 42 7.879 -0.166 -1.822 1.00 0.00 C ATOM 580 OD1 ASP A 42 8.733 -1.002 -1.454 1.00 0.00 O ATOM 581 OD2 ASP A 42 6.895 -0.467 -2.530 1.00 0.00 O ATOM 0 H ASP A 42 7.850 0.579 1.012 1.00 0.00 H new ATOM 0 HA ASP A 42 10.070 1.064 -0.766 1.00 0.00 H new ATOM 0 HB2 ASP A 42 7.097 1.640 -0.979 1.00 0.00 H new ATOM 0 HB3 ASP A 42 8.255 1.894 -2.270 1.00 0.00 H new ATOM 586 N PRO A 43 10.504 3.500 -0.521 1.00 0.00 N ATOM 587 CA PRO A 43 10.868 4.905 -0.312 1.00 0.00 C ATOM 588 C PRO A 43 9.830 5.888 -0.849 1.00 0.00 C ATOM 589 O PRO A 43 9.699 6.993 -0.334 1.00 0.00 O ATOM 590 CB PRO A 43 12.192 5.063 -1.075 1.00 0.00 C ATOM 591 CG PRO A 43 12.293 3.861 -1.953 1.00 0.00 C ATOM 592 CD PRO A 43 11.558 2.767 -1.237 1.00 0.00 C ATOM 0 HA PRO A 43 10.939 5.132 0.752 1.00 0.00 H new ATOM 0 HB2 PRO A 43 12.198 5.980 -1.664 1.00 0.00 H new ATOM 0 HB3 PRO A 43 13.036 5.119 -0.388 1.00 0.00 H new ATOM 0 HG2 PRO A 43 11.852 4.053 -2.931 1.00 0.00 H new ATOM 0 HG3 PRO A 43 13.334 3.587 -2.122 1.00 0.00 H new ATOM 0 HD2 PRO A 43 11.143 2.036 -1.931 1.00 0.00 H new ATOM 0 HD3 PRO A 43 12.209 2.223 -0.553 1.00 0.00 H new ATOM 600 N ARG A 44 9.105 5.496 -1.891 1.00 0.00 N ATOM 601 CA ARG A 44 8.108 6.384 -2.471 1.00 0.00 C ATOM 602 C ARG A 44 6.744 6.244 -1.795 1.00 0.00 C ATOM 603 O ARG A 44 5.816 6.971 -2.129 1.00 0.00 O ATOM 604 CB ARG A 44 7.994 6.186 -3.987 1.00 0.00 C ATOM 605 CG ARG A 44 7.545 4.802 -4.425 1.00 0.00 C ATOM 606 CD ARG A 44 7.615 4.643 -5.945 1.00 0.00 C ATOM 607 NE ARG A 44 6.460 5.224 -6.653 1.00 0.00 N ATOM 608 CZ ARG A 44 6.290 6.530 -6.933 1.00 0.00 C ATOM 609 NH1 ARG A 44 7.218 7.430 -6.619 1.00 0.00 N ATOM 610 NH2 ARG A 44 5.190 6.931 -7.555 1.00 0.00 N ATOM 0 H ARG A 44 9.187 4.586 -2.344 1.00 0.00 H new ATOM 0 HA ARG A 44 8.453 7.402 -2.289 1.00 0.00 H new ATOM 0 HB2 ARG A 44 7.292 6.920 -4.382 1.00 0.00 H new ATOM 0 HB3 ARG A 44 8.963 6.396 -4.439 1.00 0.00 H new ATOM 0 HG2 ARG A 44 8.173 4.048 -3.950 1.00 0.00 H new ATOM 0 HG3 ARG A 44 6.524 4.626 -4.087 1.00 0.00 H new ATOM 0 HD2 ARG A 44 8.528 5.114 -6.309 1.00 0.00 H new ATOM 0 HD3 ARG A 44 7.684 3.583 -6.188 1.00 0.00 H new ATOM 0 HE ARG A 44 5.728 4.582 -6.957 1.00 0.00 H new ATOM 0 HH11 ARG A 44 8.078 7.135 -6.157 1.00 0.00 H new ATOM 0 HH12 ARG A 44 7.069 8.415 -6.840 1.00 0.00 H new ATOM 0 HH21 ARG A 44 4.477 6.251 -7.819 1.00 0.00 H new ATOM 0 HH22 ARG A 44 5.057 7.919 -7.769 1.00 0.00 H new ATOM 623 N ILE A 45 6.617 5.345 -0.827 1.00 0.00 N ATOM 624 CA ILE A 45 5.348 5.203 -0.120 1.00 0.00 C ATOM 625 C ILE A 45 5.233 6.315 0.918 1.00 0.00 C ATOM 626 O ILE A 45 5.761 6.199 2.023 1.00 0.00 O ATOM 627 CB ILE A 45 5.206 3.831 0.579 1.00 0.00 C ATOM 628 CG1 ILE A 45 5.247 2.692 -0.442 1.00 0.00 C ATOM 629 CG2 ILE A 45 3.911 3.772 1.380 1.00 0.00 C ATOM 630 CD1 ILE A 45 4.031 2.622 -1.340 1.00 0.00 C ATOM 0 H ILE A 45 7.358 4.716 -0.518 1.00 0.00 H new ATOM 0 HA ILE A 45 4.549 5.272 -0.858 1.00 0.00 H new ATOM 0 HB ILE A 45 6.047 3.711 1.262 1.00 0.00 H new ATOM 0 HG12 ILE A 45 6.137 2.806 -1.062 1.00 0.00 H new ATOM 0 HG13 ILE A 45 5.348 1.746 0.089 1.00 0.00 H new ATOM 0 HG21 ILE A 45 3.827 2.800 1.865 1.00 0.00 H new ATOM 0 HG22 ILE A 45 3.915 4.556 2.137 1.00 0.00 H new ATOM 0 HG23 ILE A 45 3.063 3.918 0.711 1.00 0.00 H new ATOM 0 HD11 ILE A 45 4.139 1.788 -2.034 1.00 0.00 H new ATOM 0 HD12 ILE A 45 3.138 2.475 -0.732 1.00 0.00 H new ATOM 0 HD13 ILE A 45 3.939 3.552 -1.901 1.00 0.00 H new ATOM 642 N ALA A 46 4.577 7.407 0.549 1.00 0.00 N ATOM 643 CA ALA A 46 4.440 8.535 1.456 1.00 0.00 C ATOM 644 C ALA A 46 3.198 8.414 2.324 1.00 0.00 C ATOM 645 O ALA A 46 3.249 8.652 3.530 1.00 0.00 O ATOM 646 CB ALA A 46 4.414 9.839 0.678 1.00 0.00 C ATOM 0 H ALA A 46 4.136 7.534 -0.362 1.00 0.00 H new ATOM 0 HA ALA A 46 5.306 8.531 2.118 1.00 0.00 H new ATOM 0 HB1 ALA A 46 4.311 10.674 1.371 1.00 0.00 H new ATOM 0 HB2 ALA A 46 5.342 9.946 0.116 1.00 0.00 H new ATOM 0 HB3 ALA A 46 3.570 9.834 -0.012 1.00 0.00 H new ATOM 652 N TYR A 47 2.078 8.060 1.711 1.00 0.00 N ATOM 653 CA TYR A 47 0.820 7.936 2.442 1.00 0.00 C ATOM 654 C TYR A 47 -0.144 7.028 1.700 1.00 0.00 C ATOM 655 O TYR A 47 0.013 6.801 0.505 1.00 0.00 O ATOM 656 CB TYR A 47 0.194 9.323 2.665 1.00 0.00 C ATOM 657 CG TYR A 47 0.368 10.274 1.496 1.00 0.00 C ATOM 658 CD1 TYR A 47 -0.211 10.014 0.261 1.00 0.00 C ATOM 659 CD2 TYR A 47 1.133 11.428 1.630 1.00 0.00 C ATOM 660 CE1 TYR A 47 -0.033 10.875 -0.806 1.00 0.00 C ATOM 661 CE2 TYR A 47 1.311 12.294 0.568 1.00 0.00 C ATOM 662 CZ TYR A 47 0.727 12.013 -0.647 1.00 0.00 C ATOM 663 OH TYR A 47 0.909 12.867 -1.709 1.00 0.00 O ATOM 0 H TYR A 47 2.012 7.854 0.714 1.00 0.00 H new ATOM 0 HA TYR A 47 1.028 7.489 3.414 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -0.870 9.202 2.866 1.00 0.00 H new ATOM 0 HB3 TYR A 47 0.637 9.772 3.554 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -0.810 9.125 0.132 1.00 0.00 H new ATOM 0 HD2 TYR A 47 1.596 11.651 2.580 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -0.488 10.656 -1.761 1.00 0.00 H new ATOM 0 HE2 TYR A 47 1.906 13.187 0.690 1.00 0.00 H new ATOM 0 HH TYR A 47 1.550 12.475 -2.338 1.00 0.00 H new ATOM 673 N GLY A 48 -1.132 6.499 2.404 1.00 0.00 N ATOM 674 CA GLY A 48 -2.084 5.616 1.771 1.00 0.00 C ATOM 675 C GLY A 48 -3.508 5.878 2.199 1.00 0.00 C ATOM 676 O GLY A 48 -3.801 5.982 3.390 1.00 0.00 O ATOM 0 H GLY A 48 -1.290 6.665 3.398 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -2.010 5.726 0.689 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -1.824 4.583 2.005 1.00 0.00 H new ATOM 680 N ILE A 49 -4.396 5.971 1.221 1.00 0.00 N ATOM 681 CA ILE A 49 -5.804 6.202 1.479 1.00 0.00 C ATOM 682 C ILE A 49 -6.493 4.875 1.773 1.00 0.00 C ATOM 683 O ILE A 49 -6.911 4.155 0.854 1.00 0.00 O ATOM 684 CB ILE A 49 -6.497 6.895 0.284 1.00 0.00 C ATOM 685 CG1 ILE A 49 -5.734 8.165 -0.107 1.00 0.00 C ATOM 686 CG2 ILE A 49 -7.945 7.223 0.625 1.00 0.00 C ATOM 687 CD1 ILE A 49 -6.295 8.864 -1.328 1.00 0.00 C ATOM 0 H ILE A 49 -4.160 5.889 0.232 1.00 0.00 H new ATOM 0 HA ILE A 49 -5.884 6.864 2.341 1.00 0.00 H new ATOM 0 HB ILE A 49 -6.492 6.213 -0.566 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -5.746 8.858 0.734 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -4.691 7.908 -0.294 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -8.418 7.711 -0.227 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -8.481 6.303 0.860 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -7.974 7.890 1.486 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -5.703 9.753 -1.542 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -6.258 8.189 -2.183 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -7.329 9.153 -1.139 1.00 0.00 H new ATOM 699 N CYS A 50 -6.584 4.546 3.049 1.00 0.00 N ATOM 700 CA CYS A 50 -7.199 3.301 3.481 1.00 0.00 C ATOM 701 C CYS A 50 -8.698 3.492 3.687 1.00 0.00 C ATOM 702 O CYS A 50 -9.132 4.520 4.207 1.00 0.00 O ATOM 703 CB CYS A 50 -6.548 2.802 4.776 1.00 0.00 C ATOM 704 SG CYS A 50 -4.786 2.329 4.622 1.00 0.00 S ATOM 0 H CYS A 50 -6.237 5.128 3.811 1.00 0.00 H new ATOM 0 HA CYS A 50 -7.045 2.554 2.703 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -6.635 3.582 5.533 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -7.110 1.941 5.139 1.00 0.00 H new ATOM 709 N PRO A 51 -9.510 2.506 3.275 1.00 0.00 N ATOM 710 CA PRO A 51 -10.967 2.573 3.416 1.00 0.00 C ATOM 711 C PRO A 51 -11.409 2.519 4.876 1.00 0.00 C ATOM 712 O PRO A 51 -10.893 1.723 5.662 1.00 0.00 O ATOM 713 CB PRO A 51 -11.462 1.337 2.658 1.00 0.00 C ATOM 714 CG PRO A 51 -10.309 0.394 2.664 1.00 0.00 C ATOM 715 CD PRO A 51 -9.074 1.250 2.639 1.00 0.00 C ATOM 0 HA PRO A 51 -11.370 3.510 3.030 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -12.333 0.898 3.144 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -11.759 1.591 1.640 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -10.327 -0.239 3.551 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -10.342 -0.268 1.799 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -8.254 0.787 3.187 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -8.723 1.417 1.621 1.00 0.00 H new ATOM 723 N LEU A 52 -12.361 3.372 5.227 1.00 0.00 N ATOM 724 CA LEU A 52 -12.880 3.425 6.588 1.00 0.00 C ATOM 725 C LEU A 52 -13.888 2.305 6.804 1.00 0.00 C ATOM 726 O LEU A 52 -13.996 1.750 7.897 1.00 0.00 O ATOM 727 CB LEU A 52 -13.537 4.784 6.878 1.00 0.00 C ATOM 728 CG LEU A 52 -12.587 5.989 6.975 1.00 0.00 C ATOM 729 CD1 LEU A 52 -11.415 5.678 7.893 1.00 0.00 C ATOM 730 CD2 LEU A 52 -12.097 6.417 5.598 1.00 0.00 C ATOM 0 H LEU A 52 -12.791 4.039 4.586 1.00 0.00 H new ATOM 0 HA LEU A 52 -12.044 3.297 7.276 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -14.268 4.986 6.095 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -14.088 4.705 7.815 1.00 0.00 H new ATOM 0 HG LEU A 52 -13.146 6.821 7.403 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -10.755 6.544 7.947 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -11.787 5.442 8.890 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -10.862 4.825 7.500 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -11.427 7.271 5.699 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -11.563 5.591 5.129 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -12.950 6.696 4.979 1.00 0.00 H new ATOM 742 N ALA A 53 -14.613 1.985 5.741 1.00 0.00 N ATOM 743 CA ALA A 53 -15.618 0.940 5.755 1.00 0.00 C ATOM 744 C ALA A 53 -16.021 0.636 4.323 1.00 0.00 C ATOM 745 O ALA A 53 -15.533 1.359 3.423 1.00 0.00 O ATOM 746 CB ALA A 53 -16.833 1.362 6.574 1.00 0.00 C ATOM 747 OXT ALA A 53 -16.808 -0.307 4.107 1.00 0.00 O ATOM 0 H ALA A 53 -14.516 2.450 4.838 1.00 0.00 H new ATOM 0 HA ALA A 53 -15.204 0.046 6.221 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -17.572 0.561 6.568 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -16.527 1.566 7.600 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -17.270 2.261 6.140 1.00 0.00 H new TER 753 ALA A 53