USER MOD reduce.3.24.130724 H: found=0, std=0, add=560, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 558 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 69 GLN : amide:sc= 0.692 K(o=2.4,f=-15!) USER MOD Set 1.2: A 70 LYS NZ :NH3+ 176:sc= 1.72 (180deg=0.758) USER MOD Set 2.1: A 31 GLN : amide:sc= -0.529 X(o=-0.3,f=-0.74) USER MOD Set 2.2: A 33 TYR OH : rot -35:sc= 0.23 USER MOD Set 3.1: A 1 ALA N :NH3+ 174:sc= 1.33 (180deg=1.08) USER MOD Set 3.2: A 56 HIS :FLIP no HD1:sc= -0.557 F(o=-0.28,f=0.77) USER MOD Single : A 2 TYR OH : rot 143:sc= 1.27 USER MOD Single : A 5 THR OG1 : rot -18:sc= 1.69 USER MOD Single : A 11 THR OG1 : rot 0:sc= 0.97 USER MOD Single : A 12 LYS NZ :NH3+ -177:sc= 2.84 (180deg=2.5) USER MOD Single : A 15 SER OG : rot 92:sc= 0.454 USER MOD Single : A 24 CYS SG : rot -47:sc= 0.933 USER MOD Single : A 26 HIS : no HD1:sc= -0.0886 X(o=-0.089,f=-0.12) USER MOD Single : A 32 TYR OH : rot -59:sc= 1.26 USER MOD Single : A 52 SER OG : rot -52:sc= 1.07 USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 65 LYS NZ :NH3+ -130:sc= 2.51 (180deg=1.87) USER MOD Single : A 66 SER OG : rot -114:sc= 0.959 USER MOD Single : A 67 TYR OH : rot 168:sc= 1.3 USER MOD Single : A 71 ASN : amide:sc= 1.02 K(o=1,f=-2.3!) USER MOD Single : A 76 LYS NZ :NH3+ -145:sc= 0.241! (180deg=-1.75!) USER MOD Single : A 77 LYS NZ :NH3+ 153:sc= 0.394 (180deg=-0.651) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -6.141 3.070 7.587 1.00 0.00 N ATOM 2 CA ALA A 1 -5.624 3.015 6.215 1.00 0.00 C ATOM 3 C ALA A 1 -4.920 1.692 5.931 1.00 0.00 C ATOM 4 O ALA A 1 -4.629 0.935 6.860 1.00 0.00 O ATOM 5 CB ALA A 1 -4.711 4.195 5.955 1.00 0.00 C ATOM 0 H1 ALA A 1 -6.522 4.019 7.776 1.00 0.00 H new ATOM 0 H2 ALA A 1 -6.896 2.364 7.702 1.00 0.00 H new ATOM 0 H3 ALA A 1 -5.372 2.866 8.256 1.00 0.00 H new ATOM 0 HA ALA A 1 -6.469 3.075 5.530 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -4.333 4.144 4.934 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -5.268 5.122 6.090 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -3.875 4.169 6.653 1.00 0.00 H new ATOM 13 N TYR A 2 -4.642 1.432 4.648 1.00 0.00 N ATOM 14 CA TYR A 2 -3.974 0.234 4.157 1.00 0.00 C ATOM 15 C TYR A 2 -2.554 0.555 3.690 1.00 0.00 C ATOM 16 O TYR A 2 -2.307 1.637 3.162 1.00 0.00 O ATOM 17 CB TYR A 2 -4.791 -0.366 3.008 1.00 0.00 C ATOM 18 CG TYR A 2 -5.940 -1.249 3.450 1.00 0.00 C ATOM 19 CD1 TYR A 2 -7.157 -0.675 3.866 1.00 0.00 C ATOM 20 CD2 TYR A 2 -5.828 -2.649 3.348 1.00 0.00 C ATOM 21 CE1 TYR A 2 -8.282 -1.492 4.079 1.00 0.00 C ATOM 22 CE2 TYR A 2 -6.960 -3.458 3.525 1.00 0.00 C ATOM 23 CZ TYR A 2 -8.200 -2.871 3.828 1.00 0.00 C ATOM 24 OH TYR A 2 -9.332 -3.624 3.811 1.00 0.00 O ATOM 0 H TYR A 2 -4.888 2.079 3.899 1.00 0.00 H new ATOM 0 HA TYR A 2 -3.903 -0.490 4.969 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -5.187 0.446 2.398 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -4.126 -0.949 2.371 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -7.226 0.392 4.021 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -4.870 -3.100 3.133 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -9.206 -1.060 4.434 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -6.879 -4.531 3.429 1.00 0.00 H new ATOM 0 HH TYR A 2 -9.257 -4.311 3.117 1.00 0.00 H new ATOM 34 N VAL A 3 -1.624 -0.386 3.893 1.00 0.00 N ATOM 35 CA VAL A 3 -0.211 -0.254 3.531 1.00 0.00 C ATOM 36 C VAL A 3 0.336 -1.552 2.908 1.00 0.00 C ATOM 37 O VAL A 3 -0.003 -2.650 3.349 1.00 0.00 O ATOM 38 CB VAL A 3 0.594 0.199 4.767 1.00 0.00 C ATOM 39 CG1 VAL A 3 2.094 0.307 4.465 1.00 0.00 C ATOM 40 CG2 VAL A 3 0.095 1.569 5.245 1.00 0.00 C ATOM 0 H VAL A 3 -1.841 -1.284 4.325 1.00 0.00 H new ATOM 0 HA VAL A 3 -0.106 0.511 2.761 1.00 0.00 H new ATOM 0 HB VAL A 3 0.446 -0.555 5.540 1.00 0.00 H new ATOM 0 HG11 VAL A 3 2.623 0.629 5.362 1.00 0.00 H new ATOM 0 HG12 VAL A 3 2.472 -0.665 4.149 1.00 0.00 H new ATOM 0 HG13 VAL A 3 2.253 1.034 3.669 1.00 0.00 H new ATOM 0 HG21 VAL A 3 0.669 1.881 6.118 1.00 0.00 H new ATOM 0 HG22 VAL A 3 0.221 2.301 4.447 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -0.960 1.500 5.510 1.00 0.00 H new ATOM 50 N ILE A 4 1.182 -1.412 1.871 1.00 0.00 N ATOM 51 CA ILE A 4 1.752 -2.493 1.074 1.00 0.00 C ATOM 52 C ILE A 4 2.786 -3.308 1.861 1.00 0.00 C ATOM 53 O ILE A 4 2.864 -4.526 1.731 1.00 0.00 O ATOM 54 CB ILE A 4 2.329 -1.930 -0.245 1.00 0.00 C ATOM 55 CG1 ILE A 4 3.716 -1.260 -0.170 1.00 0.00 C ATOM 56 CG2 ILE A 4 1.331 -1.049 -1.019 1.00 0.00 C ATOM 57 CD1 ILE A 4 3.746 0.093 0.547 1.00 0.00 C ATOM 0 H ILE A 4 1.497 -0.494 1.558 1.00 0.00 H new ATOM 0 HA ILE A 4 0.953 -3.191 0.823 1.00 0.00 H new ATOM 0 HB ILE A 4 2.503 -2.844 -0.813 1.00 0.00 H new ATOM 0 HG12 ILE A 4 4.403 -1.938 0.337 1.00 0.00 H new ATOM 0 HG13 ILE A 4 4.092 -1.125 -1.184 1.00 0.00 H new ATOM 0 HG21 ILE A 4 1.799 -0.686 -1.934 1.00 0.00 H new ATOM 0 HG22 ILE A 4 0.448 -1.635 -1.271 1.00 0.00 H new ATOM 0 HG23 ILE A 4 1.039 -0.201 -0.400 1.00 0.00 H new ATOM 0 HD11 ILE A 4 4.764 0.482 0.547 1.00 0.00 H new ATOM 0 HD12 ILE A 4 3.090 0.793 0.030 1.00 0.00 H new ATOM 0 HD13 ILE A 4 3.405 -0.032 1.575 1.00 0.00 H new ATOM 69 N THR A 5 3.576 -2.619 2.685 1.00 0.00 N ATOM 70 CA THR A 5 4.703 -3.116 3.461 1.00 0.00 C ATOM 71 C THR A 5 5.860 -3.647 2.617 1.00 0.00 C ATOM 72 O THR A 5 6.595 -2.859 2.027 1.00 0.00 O ATOM 73 CB THR A 5 4.291 -4.083 4.585 1.00 0.00 C ATOM 74 OG1 THR A 5 3.767 -5.314 4.120 1.00 0.00 O ATOM 75 CG2 THR A 5 3.282 -3.431 5.517 1.00 0.00 C ATOM 0 H THR A 5 3.429 -1.621 2.836 1.00 0.00 H new ATOM 0 HA THR A 5 5.100 -2.230 3.957 1.00 0.00 H new ATOM 0 HB THR A 5 5.213 -4.309 5.121 1.00 0.00 H new ATOM 0 HG1 THR A 5 3.501 -5.223 3.181 1.00 0.00 H new ATOM 0 HG21 THR A 5 3.006 -4.134 6.303 1.00 0.00 H new ATOM 0 HG22 THR A 5 3.723 -2.540 5.965 1.00 0.00 H new ATOM 0 HG23 THR A 5 2.393 -3.151 4.952 1.00 0.00 H new ATOM 83 N GLU A 6 6.030 -4.971 2.613 1.00 0.00 N ATOM 84 CA GLU A 6 7.195 -5.665 2.093 1.00 0.00 C ATOM 85 C GLU A 6 6.888 -6.568 0.884 1.00 0.00 C ATOM 86 O GLU A 6 7.562 -6.422 -0.139 1.00 0.00 O ATOM 87 CB GLU A 6 7.912 -6.323 3.276 1.00 0.00 C ATOM 88 CG GLU A 6 9.290 -6.888 2.956 1.00 0.00 C ATOM 89 CD GLU A 6 10.203 -6.812 4.177 1.00 0.00 C ATOM 90 OE1 GLU A 6 10.634 -5.679 4.480 1.00 0.00 O ATOM 91 OE2 GLU A 6 10.403 -7.851 4.836 1.00 0.00 O ATOM 0 H GLU A 6 5.328 -5.608 2.989 1.00 0.00 H new ATOM 0 HA GLU A 6 7.893 -4.961 1.641 1.00 0.00 H new ATOM 0 HB2 GLU A 6 8.013 -5.589 4.075 1.00 0.00 H new ATOM 0 HB3 GLU A 6 7.285 -7.128 3.660 1.00 0.00 H new ATOM 0 HG2 GLU A 6 9.197 -7.924 2.630 1.00 0.00 H new ATOM 0 HG3 GLU A 6 9.733 -6.332 2.130 1.00 0.00 H new ATOM 98 N PRO A 7 5.907 -7.494 0.935 1.00 0.00 N ATOM 99 CA PRO A 7 5.679 -8.441 -0.153 1.00 0.00 C ATOM 100 C PRO A 7 5.006 -7.755 -1.350 1.00 0.00 C ATOM 101 O PRO A 7 3.806 -7.877 -1.587 1.00 0.00 O ATOM 102 CB PRO A 7 4.865 -9.604 0.441 1.00 0.00 C ATOM 103 CG PRO A 7 4.863 -9.345 1.948 1.00 0.00 C ATOM 104 CD PRO A 7 5.035 -7.832 2.046 1.00 0.00 C ATOM 0 HA PRO A 7 6.613 -8.832 -0.557 1.00 0.00 H new ATOM 0 HB2 PRO A 7 3.851 -9.623 0.041 1.00 0.00 H new ATOM 0 HB3 PRO A 7 5.319 -10.566 0.205 1.00 0.00 H new ATOM 0 HG2 PRO A 7 3.933 -9.675 2.411 1.00 0.00 H new ATOM 0 HG3 PRO A 7 5.674 -9.875 2.448 1.00 0.00 H new ATOM 0 HD2 PRO A 7 4.077 -7.318 1.970 1.00 0.00 H new ATOM 0 HD3 PRO A 7 5.477 -7.543 3.000 1.00 0.00 H new ATOM 112 N CYS A 8 5.833 -7.026 -2.095 1.00 0.00 N ATOM 113 CA CYS A 8 5.500 -6.101 -3.169 1.00 0.00 C ATOM 114 C CYS A 8 6.815 -5.548 -3.746 1.00 0.00 C ATOM 115 O CYS A 8 6.961 -5.448 -4.963 1.00 0.00 O ATOM 116 CB CYS A 8 4.610 -4.988 -2.657 1.00 0.00 C ATOM 117 SG CYS A 8 4.370 -3.639 -3.834 1.00 0.00 S ATOM 0 H CYS A 8 6.841 -7.074 -1.948 1.00 0.00 H new ATOM 0 HA CYS A 8 4.945 -6.615 -3.954 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.638 -5.405 -2.395 1.00 0.00 H new ATOM 0 HB3 CYS A 8 5.041 -4.585 -1.741 1.00 0.00 H new ATOM 122 N ILE A 9 7.787 -5.225 -2.876 1.00 0.00 N ATOM 123 CA ILE A 9 9.085 -4.692 -3.263 1.00 0.00 C ATOM 124 C ILE A 9 9.767 -5.514 -4.361 1.00 0.00 C ATOM 125 O ILE A 9 9.677 -6.741 -4.397 1.00 0.00 O ATOM 126 CB ILE A 9 9.943 -4.498 -1.997 1.00 0.00 C ATOM 127 CG1 ILE A 9 9.626 -3.141 -1.355 1.00 0.00 C ATOM 128 CG2 ILE A 9 11.449 -4.476 -2.244 1.00 0.00 C ATOM 129 CD1 ILE A 9 8.261 -3.095 -0.701 1.00 0.00 C ATOM 0 H ILE A 9 7.681 -5.333 -1.867 1.00 0.00 H new ATOM 0 HA ILE A 9 8.947 -3.716 -3.728 1.00 0.00 H new ATOM 0 HB ILE A 9 9.695 -5.355 -1.371 1.00 0.00 H new ATOM 0 HG12 ILE A 9 10.387 -2.913 -0.609 1.00 0.00 H new ATOM 0 HG13 ILE A 9 9.683 -2.364 -2.117 1.00 0.00 H new ATOM 0 HG21 ILE A 9 11.971 -4.335 -1.297 1.00 0.00 H new ATOM 0 HG22 ILE A 9 11.758 -5.420 -2.692 1.00 0.00 H new ATOM 0 HG23 ILE A 9 11.695 -3.657 -2.919 1.00 0.00 H new ATOM 0 HD11 ILE A 9 8.099 -2.109 -0.266 1.00 0.00 H new ATOM 0 HD12 ILE A 9 7.493 -3.293 -1.448 1.00 0.00 H new ATOM 0 HD13 ILE A 9 8.208 -3.850 0.083 1.00 0.00 H new ATOM 141 N GLY A 10 10.466 -4.810 -5.253 1.00 0.00 N ATOM 142 CA GLY A 10 11.191 -5.375 -6.371 1.00 0.00 C ATOM 143 C GLY A 10 10.260 -5.849 -7.478 1.00 0.00 C ATOM 144 O GLY A 10 10.564 -6.833 -8.148 1.00 0.00 O ATOM 0 H GLY A 10 10.540 -3.794 -5.207 1.00 0.00 H new ATOM 0 HA2 GLY A 10 11.878 -4.629 -6.771 1.00 0.00 H new ATOM 0 HA3 GLY A 10 11.796 -6.212 -6.024 1.00 0.00 H new ATOM 148 N THR A 11 9.124 -5.178 -7.681 1.00 0.00 N ATOM 149 CA THR A 11 8.131 -5.501 -8.682 1.00 0.00 C ATOM 150 C THR A 11 7.249 -4.261 -8.897 1.00 0.00 C ATOM 151 O THR A 11 6.371 -3.982 -8.085 1.00 0.00 O ATOM 152 CB THR A 11 7.321 -6.721 -8.227 1.00 0.00 C ATOM 153 OG1 THR A 11 8.092 -7.904 -8.138 1.00 0.00 O ATOM 154 CG2 THR A 11 6.233 -7.011 -9.244 1.00 0.00 C ATOM 0 H THR A 11 8.870 -4.362 -7.124 1.00 0.00 H new ATOM 0 HA THR A 11 8.596 -5.764 -9.632 1.00 0.00 H new ATOM 0 HB THR A 11 6.932 -6.468 -7.240 1.00 0.00 H new ATOM 0 HG1 THR A 11 9.020 -7.709 -8.386 1.00 0.00 H new ATOM 0 HG21 THR A 11 5.656 -7.878 -8.922 1.00 0.00 H new ATOM 0 HG22 THR A 11 5.574 -6.147 -9.328 1.00 0.00 H new ATOM 0 HG23 THR A 11 6.687 -7.216 -10.214 1.00 0.00 H new ATOM 162 N LYS A 12 7.459 -3.523 -9.999 1.00 0.00 N ATOM 163 CA LYS A 12 6.675 -2.324 -10.305 1.00 0.00 C ATOM 164 C LYS A 12 5.167 -2.599 -10.279 1.00 0.00 C ATOM 165 O LYS A 12 4.416 -1.750 -9.804 1.00 0.00 O ATOM 166 CB LYS A 12 7.087 -1.700 -11.648 1.00 0.00 C ATOM 167 CG LYS A 12 8.486 -1.069 -11.586 1.00 0.00 C ATOM 168 CD LYS A 12 8.765 -0.114 -12.760 1.00 0.00 C ATOM 169 CE LYS A 12 7.992 1.219 -12.709 1.00 0.00 C ATOM 170 NZ LYS A 12 8.406 2.074 -11.580 1.00 0.00 N ATOM 0 H LYS A 12 8.172 -3.741 -10.695 1.00 0.00 H new ATOM 0 HA LYS A 12 6.894 -1.604 -9.517 1.00 0.00 H new ATOM 0 HB2 LYS A 12 7.069 -2.465 -12.424 1.00 0.00 H new ATOM 0 HB3 LYS A 12 6.359 -0.940 -11.933 1.00 0.00 H new ATOM 0 HG2 LYS A 12 8.592 -0.524 -10.648 1.00 0.00 H new ATOM 0 HG3 LYS A 12 9.236 -1.860 -11.582 1.00 0.00 H new ATOM 0 HD2 LYS A 12 9.833 0.103 -12.787 1.00 0.00 H new ATOM 0 HD3 LYS A 12 8.519 -0.625 -13.691 1.00 0.00 H new ATOM 0 HE2 LYS A 12 8.145 1.759 -13.643 1.00 0.00 H new ATOM 0 HE3 LYS A 12 6.925 1.013 -12.631 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 7.821 2.934 -11.563 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 8.284 1.554 -10.688 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 9.406 2.338 -11.693 1.00 0.00 H new ATOM 184 N CYS A 13 4.742 -3.769 -10.785 1.00 0.00 N ATOM 185 CA CYS A 13 3.388 -4.321 -10.667 1.00 0.00 C ATOM 186 C CYS A 13 2.323 -3.512 -11.419 1.00 0.00 C ATOM 187 O CYS A 13 1.751 -3.993 -12.395 1.00 0.00 O ATOM 188 CB CYS A 13 3.030 -4.502 -9.216 1.00 0.00 C ATOM 189 SG CYS A 13 1.332 -4.967 -8.872 1.00 0.00 S ATOM 0 H CYS A 13 5.365 -4.382 -11.311 1.00 0.00 H new ATOM 0 HA CYS A 13 3.399 -5.295 -11.156 1.00 0.00 H new ATOM 0 HB2 CYS A 13 3.686 -5.263 -8.794 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.243 -3.571 -8.692 1.00 0.00 H new ATOM 194 N ALA A 14 2.043 -2.295 -10.948 1.00 0.00 N ATOM 195 CA ALA A 14 1.051 -1.380 -11.492 1.00 0.00 C ATOM 196 C ALA A 14 -0.348 -2.004 -11.558 1.00 0.00 C ATOM 197 O ALA A 14 -1.075 -1.793 -12.525 1.00 0.00 O ATOM 198 CB ALA A 14 1.520 -0.830 -12.845 1.00 0.00 C ATOM 0 H ALA A 14 2.528 -1.907 -10.139 1.00 0.00 H new ATOM 0 HA ALA A 14 0.958 -0.538 -10.806 1.00 0.00 H new ATOM 0 HB1 ALA A 14 0.768 -0.147 -13.240 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.462 -0.297 -12.714 1.00 0.00 H new ATOM 0 HB3 ALA A 14 1.664 -1.655 -13.543 1.00 0.00 H new ATOM 204 N SER A 15 -0.741 -2.732 -10.504 1.00 0.00 N ATOM 205 CA SER A 15 -2.102 -3.243 -10.344 1.00 0.00 C ATOM 206 C SER A 15 -2.912 -2.371 -9.380 1.00 0.00 C ATOM 207 O SER A 15 -4.023 -1.962 -9.712 1.00 0.00 O ATOM 208 CB SER A 15 -2.080 -4.708 -9.905 1.00 0.00 C ATOM 209 OG SER A 15 -1.323 -5.469 -10.827 1.00 0.00 O ATOM 0 H SER A 15 -0.118 -2.982 -9.736 1.00 0.00 H new ATOM 0 HA SER A 15 -2.601 -3.196 -11.312 1.00 0.00 H new ATOM 0 HB2 SER A 15 -1.649 -4.793 -8.908 1.00 0.00 H new ATOM 0 HB3 SER A 15 -3.097 -5.096 -9.846 1.00 0.00 H new ATOM 0 HG SER A 15 -0.390 -5.509 -10.530 1.00 0.00 H new ATOM 215 N CYS A 16 -2.374 -2.072 -8.190 1.00 0.00 N ATOM 216 CA CYS A 16 -3.036 -1.192 -7.229 1.00 0.00 C ATOM 217 C CYS A 16 -2.911 0.274 -7.692 1.00 0.00 C ATOM 218 O CYS A 16 -2.204 1.083 -7.095 1.00 0.00 O ATOM 219 CB CYS A 16 -2.576 -1.467 -5.805 1.00 0.00 C ATOM 220 SG CYS A 16 -0.820 -1.323 -5.381 1.00 0.00 S ATOM 0 H CYS A 16 -1.474 -2.432 -7.872 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.104 -1.406 -7.201 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.125 -0.791 -5.150 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.889 -2.480 -5.552 1.00 0.00 H new ATOM 225 N VAL A 17 -3.603 0.612 -8.789 1.00 0.00 N ATOM 226 CA VAL A 17 -3.610 1.926 -9.426 1.00 0.00 C ATOM 227 C VAL A 17 -4.807 2.012 -10.384 1.00 0.00 C ATOM 228 O VAL A 17 -5.270 0.980 -10.862 1.00 0.00 O ATOM 229 CB VAL A 17 -2.243 2.212 -10.088 1.00 0.00 C ATOM 230 CG1 VAL A 17 -1.713 1.026 -10.903 1.00 0.00 C ATOM 231 CG2 VAL A 17 -2.249 3.471 -10.965 1.00 0.00 C ATOM 0 H VAL A 17 -4.199 -0.058 -9.275 1.00 0.00 H new ATOM 0 HA VAL A 17 -3.742 2.716 -8.687 1.00 0.00 H new ATOM 0 HB VAL A 17 -1.568 2.383 -9.249 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -0.751 1.288 -11.343 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -1.590 0.162 -10.250 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -2.421 0.784 -11.696 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -1.260 3.616 -11.400 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -2.983 3.356 -11.762 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -2.508 4.337 -10.356 1.00 0.00 H new ATOM 241 N GLU A 18 -5.347 3.221 -10.614 1.00 0.00 N ATOM 242 CA GLU A 18 -6.507 3.489 -11.458 1.00 0.00 C ATOM 243 C GLU A 18 -7.756 2.732 -10.974 1.00 0.00 C ATOM 244 O GLU A 18 -8.640 2.375 -11.749 1.00 0.00 O ATOM 245 CB GLU A 18 -6.156 3.219 -12.927 1.00 0.00 C ATOM 246 CG GLU A 18 -7.015 4.081 -13.861 1.00 0.00 C ATOM 247 CD GLU A 18 -6.944 3.611 -15.310 1.00 0.00 C ATOM 248 OE1 GLU A 18 -7.309 2.440 -15.550 1.00 0.00 O ATOM 249 OE2 GLU A 18 -6.532 4.435 -16.155 1.00 0.00 O ATOM 0 H GLU A 18 -4.965 4.069 -10.196 1.00 0.00 H new ATOM 0 HA GLU A 18 -6.769 4.544 -11.378 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -5.101 3.431 -13.098 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -6.310 2.164 -13.154 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -8.051 4.057 -13.524 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -6.685 5.118 -13.801 1.00 0.00 H new ATOM 256 N VAL A 19 -7.829 2.491 -9.664 1.00 0.00 N ATOM 257 CA VAL A 19 -8.908 1.746 -9.022 1.00 0.00 C ATOM 258 C VAL A 19 -9.322 2.389 -7.696 1.00 0.00 C ATOM 259 O VAL A 19 -10.506 2.416 -7.361 1.00 0.00 O ATOM 260 CB VAL A 19 -8.501 0.266 -8.880 1.00 0.00 C ATOM 261 CG1 VAL A 19 -7.311 0.056 -7.932 1.00 0.00 C ATOM 262 CG2 VAL A 19 -9.686 -0.596 -8.421 1.00 0.00 C ATOM 0 H VAL A 19 -7.121 2.817 -9.006 1.00 0.00 H new ATOM 0 HA VAL A 19 -9.797 1.782 -9.651 1.00 0.00 H new ATOM 0 HB VAL A 19 -8.186 -0.050 -9.874 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -7.074 -1.006 -7.875 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -6.445 0.601 -8.308 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -7.568 0.424 -6.939 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -9.367 -1.634 -8.330 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -10.042 -0.240 -7.454 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -10.491 -0.526 -9.152 1.00 0.00 H new ATOM 272 N CYS A 20 -8.356 2.900 -6.929 1.00 0.00 N ATOM 273 CA CYS A 20 -8.601 3.512 -5.640 1.00 0.00 C ATOM 274 C CYS A 20 -9.503 4.751 -5.802 1.00 0.00 C ATOM 275 O CYS A 20 -9.226 5.598 -6.652 1.00 0.00 O ATOM 276 CB CYS A 20 -7.268 3.866 -5.038 1.00 0.00 C ATOM 277 SG CYS A 20 -7.263 4.890 -3.554 1.00 0.00 S ATOM 0 H CYS A 20 -7.372 2.896 -7.198 1.00 0.00 H new ATOM 0 HA CYS A 20 -9.125 2.824 -4.976 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -6.748 2.937 -4.806 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -6.681 4.378 -5.801 1.00 0.00 H new ATOM 282 N PRO A 21 -10.568 4.879 -4.989 1.00 0.00 N ATOM 283 CA PRO A 21 -11.554 5.950 -5.056 1.00 0.00 C ATOM 284 C PRO A 21 -10.952 7.350 -5.199 1.00 0.00 C ATOM 285 O PRO A 21 -11.542 8.204 -5.856 1.00 0.00 O ATOM 286 CB PRO A 21 -12.371 5.860 -3.763 1.00 0.00 C ATOM 287 CG PRO A 21 -12.141 4.448 -3.226 1.00 0.00 C ATOM 288 CD PRO A 21 -10.880 3.947 -3.926 1.00 0.00 C ATOM 0 HA PRO A 21 -12.158 5.814 -5.953 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -12.047 6.611 -3.042 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -13.429 6.038 -3.955 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -12.013 4.456 -2.144 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -12.992 3.802 -3.441 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -10.052 3.880 -3.221 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -11.038 2.946 -4.328 1.00 0.00 H new ATOM 296 N VAL A 22 -9.814 7.594 -4.541 1.00 0.00 N ATOM 297 CA VAL A 22 -9.139 8.886 -4.529 1.00 0.00 C ATOM 298 C VAL A 22 -7.706 8.774 -5.065 1.00 0.00 C ATOM 299 O VAL A 22 -6.893 9.660 -4.809 1.00 0.00 O ATOM 300 CB VAL A 22 -9.203 9.482 -3.109 1.00 0.00 C ATOM 301 CG1 VAL A 22 -10.651 9.818 -2.725 1.00 0.00 C ATOM 302 CG2 VAL A 22 -8.604 8.537 -2.056 1.00 0.00 C ATOM 0 H VAL A 22 -9.331 6.882 -3.993 1.00 0.00 H new ATOM 0 HA VAL A 22 -9.653 9.571 -5.203 1.00 0.00 H new ATOM 0 HB VAL A 22 -8.607 10.394 -3.126 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -10.673 10.237 -1.719 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -11.055 10.545 -3.430 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -11.255 8.911 -2.753 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -8.671 9.000 -1.071 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -9.157 7.597 -2.054 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -7.558 8.342 -2.295 1.00 0.00 H new ATOM 312 N ASP A 23 -7.409 7.700 -5.812 1.00 0.00 N ATOM 313 CA ASP A 23 -6.142 7.436 -6.489 1.00 0.00 C ATOM 314 C ASP A 23 -4.911 7.815 -5.647 1.00 0.00 C ATOM 315 O ASP A 23 -3.940 8.390 -6.134 1.00 0.00 O ATOM 316 CB ASP A 23 -6.178 8.054 -7.899 1.00 0.00 C ATOM 317 CG ASP A 23 -5.446 7.202 -8.934 1.00 0.00 C ATOM 318 OD1 ASP A 23 -5.881 6.046 -9.140 1.00 0.00 O ATOM 319 OD2 ASP A 23 -4.486 7.729 -9.534 1.00 0.00 O ATOM 0 H ASP A 23 -8.088 6.954 -5.965 1.00 0.00 H new ATOM 0 HA ASP A 23 -6.024 6.359 -6.613 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -7.215 8.183 -8.208 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -5.729 9.047 -7.868 1.00 0.00 H new ATOM 324 N CYS A 24 -4.931 7.454 -4.359 1.00 0.00 N ATOM 325 CA CYS A 24 -3.868 7.757 -3.402 1.00 0.00 C ATOM 326 C CYS A 24 -2.836 6.633 -3.389 1.00 0.00 C ATOM 327 O CYS A 24 -2.426 6.153 -2.332 1.00 0.00 O ATOM 328 CB CYS A 24 -4.452 8.037 -2.016 1.00 0.00 C ATOM 329 SG CYS A 24 -5.185 6.571 -1.248 1.00 0.00 S ATOM 0 H CYS A 24 -5.704 6.932 -3.947 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.352 8.665 -3.712 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -3.666 8.425 -1.368 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -5.211 8.815 -2.098 1.00 0.00 H new ATOM 0 HG CYS A 24 -5.948 5.966 -2.109 1.00 0.00 H new ATOM 335 N ILE A 25 -2.429 6.211 -4.586 1.00 0.00 N ATOM 336 CA ILE A 25 -1.476 5.144 -4.838 1.00 0.00 C ATOM 337 C ILE A 25 -0.411 5.722 -5.771 1.00 0.00 C ATOM 338 O ILE A 25 -0.726 6.325 -6.793 1.00 0.00 O ATOM 339 CB ILE A 25 -2.172 3.876 -5.384 1.00 0.00 C ATOM 340 CG1 ILE A 25 -3.480 4.118 -6.153 1.00 0.00 C ATOM 341 CG2 ILE A 25 -2.496 2.909 -4.238 1.00 0.00 C ATOM 342 CD1 ILE A 25 -3.268 4.923 -7.434 1.00 0.00 C ATOM 0 H ILE A 25 -2.777 6.630 -5.448 1.00 0.00 H new ATOM 0 HA ILE A 25 -0.999 4.804 -3.919 1.00 0.00 H new ATOM 0 HB ILE A 25 -1.450 3.467 -6.091 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -3.934 3.159 -6.402 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -4.184 4.646 -5.509 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -2.986 2.021 -4.638 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -1.574 2.619 -3.735 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -3.159 3.399 -3.525 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -4.224 5.064 -7.937 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -2.841 5.895 -7.187 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -2.587 4.385 -8.093 1.00 0.00 H new ATOM 354 N HIS A 26 0.857 5.622 -5.376 1.00 0.00 N ATOM 355 CA HIS A 26 1.975 6.294 -6.007 1.00 0.00 C ATOM 356 C HIS A 26 3.095 5.276 -6.181 1.00 0.00 C ATOM 357 O HIS A 26 3.024 4.229 -5.561 1.00 0.00 O ATOM 358 CB HIS A 26 2.385 7.391 -5.029 1.00 0.00 C ATOM 359 CG HIS A 26 1.249 8.338 -4.718 1.00 0.00 C ATOM 360 ND1 HIS A 26 0.612 9.149 -5.631 1.00 0.00 N ATOM 361 CD2 HIS A 26 0.484 8.328 -3.579 1.00 0.00 C ATOM 362 CE1 HIS A 26 -0.493 9.637 -5.042 1.00 0.00 C ATOM 363 NE2 HIS A 26 -0.613 9.168 -3.789 1.00 0.00 N ATOM 0 H HIS A 26 1.136 5.049 -4.580 1.00 0.00 H new ATOM 0 HA HIS A 26 1.739 6.714 -6.985 1.00 0.00 H new ATOM 0 HB2 HIS A 26 2.739 6.936 -4.104 1.00 0.00 H new ATOM 0 HB3 HIS A 26 3.220 7.954 -5.447 1.00 0.00 H new ATOM 0 HD2 HIS A 26 0.693 7.769 -2.679 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -1.190 10.315 -5.512 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -1.356 9.382 -3.124 1.00 0.00 H new ATOM 371 N GLU A 27 4.133 5.550 -6.969 1.00 0.00 N ATOM 372 CA GLU A 27 5.313 4.696 -7.037 1.00 0.00 C ATOM 373 C GLU A 27 6.450 5.221 -6.173 1.00 0.00 C ATOM 374 O GLU A 27 6.694 6.424 -6.118 1.00 0.00 O ATOM 375 CB GLU A 27 5.826 4.578 -8.476 1.00 0.00 C ATOM 376 CG GLU A 27 4.888 3.693 -9.288 1.00 0.00 C ATOM 377 CD GLU A 27 5.362 3.465 -10.718 1.00 0.00 C ATOM 378 OE1 GLU A 27 6.543 3.769 -11.000 1.00 0.00 O ATOM 379 OE2 GLU A 27 4.550 2.932 -11.504 1.00 0.00 O ATOM 0 H GLU A 27 4.178 6.368 -7.576 1.00 0.00 H new ATOM 0 HA GLU A 27 5.001 3.720 -6.666 1.00 0.00 H new ATOM 0 HB2 GLU A 27 5.892 5.567 -8.930 1.00 0.00 H new ATOM 0 HB3 GLU A 27 6.832 4.158 -8.480 1.00 0.00 H new ATOM 0 HG2 GLU A 27 4.786 2.730 -8.789 1.00 0.00 H new ATOM 0 HG3 GLU A 27 3.898 4.148 -9.309 1.00 0.00 H new ATOM 386 N GLY A 28 7.151 4.295 -5.519 1.00 0.00 N ATOM 387 CA GLY A 28 8.429 4.588 -4.890 1.00 0.00 C ATOM 388 C GLY A 28 9.440 4.512 -6.032 1.00 0.00 C ATOM 389 O GLY A 28 10.215 5.437 -6.259 1.00 0.00 O ATOM 0 H GLY A 28 6.847 3.327 -5.413 1.00 0.00 H new ATOM 0 HA2 GLY A 28 8.427 5.574 -4.426 1.00 0.00 H new ATOM 0 HA3 GLY A 28 8.660 3.867 -4.106 1.00 0.00 H new ATOM 393 N GLU A 29 9.349 3.392 -6.757 1.00 0.00 N ATOM 394 CA GLU A 29 9.973 3.059 -8.027 1.00 0.00 C ATOM 395 C GLU A 29 9.587 1.604 -8.288 1.00 0.00 C ATOM 396 O GLU A 29 8.664 1.328 -9.053 1.00 0.00 O ATOM 397 CB GLU A 29 11.492 3.328 -8.039 1.00 0.00 C ATOM 398 CG GLU A 29 12.228 2.868 -9.313 1.00 0.00 C ATOM 399 CD GLU A 29 11.382 2.944 -10.577 1.00 0.00 C ATOM 400 OE1 GLU A 29 11.110 4.064 -11.049 1.00 0.00 O ATOM 401 OE2 GLU A 29 10.924 1.872 -11.033 1.00 0.00 O ATOM 0 H GLU A 29 8.773 2.618 -6.426 1.00 0.00 H new ATOM 0 HA GLU A 29 9.620 3.698 -8.836 1.00 0.00 H new ATOM 0 HB2 GLU A 29 11.657 4.398 -7.909 1.00 0.00 H new ATOM 0 HB3 GLU A 29 11.940 2.830 -7.179 1.00 0.00 H new ATOM 0 HG2 GLU A 29 13.119 3.481 -9.447 1.00 0.00 H new ATOM 0 HG3 GLU A 29 12.565 1.841 -9.175 1.00 0.00 H new ATOM 408 N ASP A 30 10.209 0.676 -7.566 1.00 0.00 N ATOM 409 CA ASP A 30 10.045 -0.760 -7.731 1.00 0.00 C ATOM 410 C ASP A 30 8.804 -1.308 -7.016 1.00 0.00 C ATOM 411 O ASP A 30 8.669 -2.526 -6.902 1.00 0.00 O ATOM 412 CB ASP A 30 11.297 -1.426 -7.156 1.00 0.00 C ATOM 413 CG ASP A 30 11.330 -1.219 -5.649 1.00 0.00 C ATOM 414 OD1 ASP A 30 11.473 -0.038 -5.261 1.00 0.00 O ATOM 415 OD2 ASP A 30 11.145 -2.222 -4.928 1.00 0.00 O ATOM 0 H ASP A 30 10.865 0.916 -6.823 1.00 0.00 H new ATOM 0 HA ASP A 30 9.910 -0.976 -8.791 1.00 0.00 H new ATOM 0 HB2 ASP A 30 11.296 -2.491 -7.388 1.00 0.00 H new ATOM 0 HB3 ASP A 30 12.191 -1.001 -7.613 1.00 0.00 H new ATOM 420 N GLN A 31 7.915 -0.443 -6.517 1.00 0.00 N ATOM 421 CA GLN A 31 6.773 -0.817 -5.715 1.00 0.00 C ATOM 422 C GLN A 31 5.861 0.398 -5.638 1.00 0.00 C ATOM 423 O GLN A 31 6.346 1.533 -5.724 1.00 0.00 O ATOM 424 CB GLN A 31 7.231 -1.226 -4.310 1.00 0.00 C ATOM 425 CG GLN A 31 8.221 -0.224 -3.670 1.00 0.00 C ATOM 426 CD GLN A 31 7.934 0.090 -2.207 1.00 0.00 C ATOM 427 OE1 GLN A 31 8.828 0.213 -1.372 1.00 0.00 O ATOM 428 NE2 GLN A 31 6.669 0.314 -1.895 1.00 0.00 N ATOM 0 H GLN A 31 7.983 0.563 -6.671 1.00 0.00 H new ATOM 0 HA GLN A 31 6.248 -1.664 -6.156 1.00 0.00 H new ATOM 0 HB2 GLN A 31 6.357 -1.324 -3.665 1.00 0.00 H new ATOM 0 HB3 GLN A 31 7.702 -2.208 -4.361 1.00 0.00 H new ATOM 0 HG2 GLN A 31 9.231 -0.626 -3.752 1.00 0.00 H new ATOM 0 HG3 GLN A 31 8.200 0.705 -4.240 1.00 0.00 H new ATOM 0 HE21 GLN A 31 5.942 0.206 -2.603 1.00 0.00 H new ATOM 0 HE22 GLN A 31 6.420 0.595 -0.947 1.00 0.00 H new ATOM 437 N TYR A 32 4.563 0.157 -5.448 1.00 0.00 N ATOM 438 CA TYR A 32 3.621 1.222 -5.161 1.00 0.00 C ATOM 439 C TYR A 32 3.659 1.575 -3.674 1.00 0.00 C ATOM 440 O TYR A 32 4.169 0.812 -2.858 1.00 0.00 O ATOM 441 CB TYR A 32 2.209 0.885 -5.665 1.00 0.00 C ATOM 442 CG TYR A 32 1.992 1.256 -7.120 1.00 0.00 C ATOM 443 CD1 TYR A 32 2.723 0.607 -8.133 1.00 0.00 C ATOM 444 CD2 TYR A 32 1.201 2.374 -7.442 1.00 0.00 C ATOM 445 CE1 TYR A 32 2.702 1.108 -9.447 1.00 0.00 C ATOM 446 CE2 TYR A 32 1.161 2.858 -8.760 1.00 0.00 C ATOM 447 CZ TYR A 32 1.928 2.238 -9.758 1.00 0.00 C ATOM 448 OH TYR A 32 1.989 2.791 -11.000 1.00 0.00 O ATOM 0 H TYR A 32 4.146 -0.773 -5.489 1.00 0.00 H new ATOM 0 HA TYR A 32 3.923 2.113 -5.712 1.00 0.00 H new ATOM 0 HB2 TYR A 32 2.030 -0.183 -5.538 1.00 0.00 H new ATOM 0 HB3 TYR A 32 1.476 1.407 -5.050 1.00 0.00 H new ATOM 0 HD1 TYR A 32 3.300 -0.276 -7.901 1.00 0.00 H new ATOM 0 HD2 TYR A 32 0.622 2.862 -6.672 1.00 0.00 H new ATOM 0 HE1 TYR A 32 3.282 0.623 -10.218 1.00 0.00 H new ATOM 0 HE2 TYR A 32 0.540 3.707 -9.005 1.00 0.00 H new ATOM 0 HH TYR A 32 2.912 3.058 -11.194 1.00 0.00 H new ATOM 458 N TYR A 33 3.137 2.756 -3.350 1.00 0.00 N ATOM 459 CA TYR A 33 3.053 3.385 -2.051 1.00 0.00 C ATOM 460 C TYR A 33 1.629 3.918 -1.953 1.00 0.00 C ATOM 461 O TYR A 33 1.276 4.836 -2.692 1.00 0.00 O ATOM 462 CB TYR A 33 4.034 4.563 -2.000 1.00 0.00 C ATOM 463 CG TYR A 33 5.366 4.230 -1.373 1.00 0.00 C ATOM 464 CD1 TYR A 33 6.381 3.628 -2.134 1.00 0.00 C ATOM 465 CD2 TYR A 33 5.559 4.450 0.000 1.00 0.00 C ATOM 466 CE1 TYR A 33 7.576 3.234 -1.511 1.00 0.00 C ATOM 467 CE2 TYR A 33 6.710 3.962 0.639 1.00 0.00 C ATOM 468 CZ TYR A 33 7.705 3.318 -0.117 1.00 0.00 C ATOM 469 OH TYR A 33 8.722 2.660 0.509 1.00 0.00 O ATOM 0 H TYR A 33 2.723 3.349 -4.070 1.00 0.00 H new ATOM 0 HA TYR A 33 3.292 2.695 -1.242 1.00 0.00 H new ATOM 0 HB2 TYR A 33 4.203 4.926 -3.014 1.00 0.00 H new ATOM 0 HB3 TYR A 33 3.576 5.379 -1.442 1.00 0.00 H new ATOM 0 HD1 TYR A 33 6.243 3.469 -3.193 1.00 0.00 H new ATOM 0 HD2 TYR A 33 4.820 4.996 0.567 1.00 0.00 H new ATOM 0 HE1 TYR A 33 8.398 2.865 -2.107 1.00 0.00 H new ATOM 0 HE2 TYR A 33 6.830 4.081 1.706 1.00 0.00 H new ATOM 0 HH TYR A 33 8.898 1.814 0.046 1.00 0.00 H new ATOM 479 N ILE A 34 0.808 3.345 -1.074 1.00 0.00 N ATOM 480 CA ILE A 34 -0.484 3.911 -0.741 1.00 0.00 C ATOM 481 C ILE A 34 -0.216 5.092 0.194 1.00 0.00 C ATOM 482 O ILE A 34 0.636 4.950 1.067 1.00 0.00 O ATOM 483 CB ILE A 34 -1.358 2.838 -0.055 1.00 0.00 C ATOM 484 CG1 ILE A 34 -1.810 1.765 -1.065 1.00 0.00 C ATOM 485 CG2 ILE A 34 -2.575 3.494 0.615 1.00 0.00 C ATOM 486 CD1 ILE A 34 -2.336 0.498 -0.389 1.00 0.00 C ATOM 0 H ILE A 34 1.025 2.480 -0.579 1.00 0.00 H new ATOM 0 HA ILE A 34 -1.022 4.247 -1.627 1.00 0.00 H new ATOM 0 HB ILE A 34 -0.758 2.347 0.711 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -2.589 2.180 -1.705 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -0.972 1.505 -1.711 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.183 2.727 1.095 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -2.236 4.210 1.364 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.170 4.011 -0.138 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -2.639 -0.221 -1.150 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.551 0.063 0.229 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -3.193 0.748 0.236 1.00 0.00 H new ATOM 498 N ASP A 35 -0.904 6.233 0.048 1.00 0.00 N ATOM 499 CA ASP A 35 -0.843 7.278 1.072 1.00 0.00 C ATOM 500 C ASP A 35 -1.775 6.836 2.201 1.00 0.00 C ATOM 501 O ASP A 35 -2.994 6.862 2.019 1.00 0.00 O ATOM 502 CB ASP A 35 -1.291 8.656 0.568 1.00 0.00 C ATOM 503 CG ASP A 35 -0.957 9.746 1.576 1.00 0.00 C ATOM 504 OD1 ASP A 35 -1.188 9.539 2.790 1.00 0.00 O ATOM 505 OD2 ASP A 35 -0.525 10.842 1.164 1.00 0.00 O ATOM 0 H ASP A 35 -1.497 6.451 -0.753 1.00 0.00 H new ATOM 0 HA ASP A 35 0.193 7.393 1.390 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -0.804 8.874 -0.382 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -2.365 8.646 0.381 1.00 0.00 H new ATOM 510 N PRO A 36 -1.257 6.419 3.362 1.00 0.00 N ATOM 511 CA PRO A 36 -2.097 5.911 4.418 1.00 0.00 C ATOM 512 C PRO A 36 -2.826 7.025 5.173 1.00 0.00 C ATOM 513 O PRO A 36 -3.539 6.756 6.135 1.00 0.00 O ATOM 514 CB PRO A 36 -1.160 5.177 5.360 1.00 0.00 C ATOM 515 CG PRO A 36 0.242 5.702 5.080 1.00 0.00 C ATOM 516 CD PRO A 36 0.124 6.506 3.784 1.00 0.00 C ATOM 0 HA PRO A 36 -2.876 5.269 4.007 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -1.439 5.354 6.399 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -1.210 4.101 5.195 1.00 0.00 H new ATOM 0 HG2 PRO A 36 0.598 6.327 5.899 1.00 0.00 H new ATOM 0 HG3 PRO A 36 0.953 4.883 4.971 1.00 0.00 H new ATOM 0 HD2 PRO A 36 0.414 7.544 3.945 1.00 0.00 H new ATOM 0 HD3 PRO A 36 0.788 6.105 3.018 1.00 0.00 H new ATOM 524 N ASP A 37 -2.572 8.282 4.844 1.00 0.00 N ATOM 525 CA ASP A 37 -3.361 9.398 5.338 1.00 0.00 C ATOM 526 C ASP A 37 -4.481 9.727 4.346 1.00 0.00 C ATOM 527 O ASP A 37 -5.595 10.008 4.781 1.00 0.00 O ATOM 528 CB ASP A 37 -2.432 10.566 5.653 1.00 0.00 C ATOM 529 CG ASP A 37 -3.146 11.907 5.675 1.00 0.00 C ATOM 530 OD1 ASP A 37 -3.624 12.286 6.761 1.00 0.00 O ATOM 531 OD2 ASP A 37 -3.104 12.560 4.608 1.00 0.00 O ATOM 0 H ASP A 37 -1.810 8.557 4.224 1.00 0.00 H new ATOM 0 HA ASP A 37 -3.864 9.144 6.271 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -1.960 10.396 6.621 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -1.634 10.598 4.911 1.00 0.00 H new ATOM 536 N VAL A 38 -4.232 9.653 3.028 1.00 0.00 N ATOM 537 CA VAL A 38 -5.310 9.938 2.080 1.00 0.00 C ATOM 538 C VAL A 38 -6.259 8.740 1.902 1.00 0.00 C ATOM 539 O VAL A 38 -7.449 8.943 1.658 1.00 0.00 O ATOM 540 CB VAL A 38 -4.770 10.535 0.766 1.00 0.00 C ATOM 541 CG1 VAL A 38 -5.927 10.959 -0.139 1.00 0.00 C ATOM 542 CG2 VAL A 38 -3.922 11.783 1.057 1.00 0.00 C ATOM 0 H VAL A 38 -3.333 9.409 2.612 1.00 0.00 H new ATOM 0 HA VAL A 38 -5.937 10.720 2.508 1.00 0.00 H new ATOM 0 HB VAL A 38 -4.166 9.771 0.276 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -5.531 11.379 -1.064 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -6.545 10.091 -0.370 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -6.531 11.709 0.371 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -3.547 12.195 0.120 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -4.535 12.530 1.562 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -3.082 11.511 1.696 1.00 0.00 H new ATOM 552 N CYS A 39 -5.775 7.499 2.025 1.00 0.00 N ATOM 553 CA CYS A 39 -6.635 6.318 1.945 1.00 0.00 C ATOM 554 C CYS A 39 -7.756 6.375 2.993 1.00 0.00 C ATOM 555 O CYS A 39 -7.500 6.615 4.171 1.00 0.00 O ATOM 556 CB CYS A 39 -5.814 5.068 2.129 1.00 0.00 C ATOM 557 SG CYS A 39 -6.778 3.553 2.319 1.00 0.00 S ATOM 0 H CYS A 39 -4.789 7.289 2.181 1.00 0.00 H new ATOM 0 HA CYS A 39 -7.097 6.301 0.958 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -5.151 4.955 1.271 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.180 5.192 3.007 1.00 0.00 H new ATOM 562 N ILE A 40 -8.998 6.130 2.558 1.00 0.00 N ATOM 563 CA ILE A 40 -10.194 6.175 3.393 1.00 0.00 C ATOM 564 C ILE A 40 -10.691 4.762 3.744 1.00 0.00 C ATOM 565 O ILE A 40 -11.895 4.524 3.808 1.00 0.00 O ATOM 566 CB ILE A 40 -11.274 7.028 2.696 1.00 0.00 C ATOM 567 CG1 ILE A 40 -11.589 6.502 1.282 1.00 0.00 C ATOM 568 CG2 ILE A 40 -10.831 8.498 2.624 1.00 0.00 C ATOM 569 CD1 ILE A 40 -12.891 7.073 0.710 1.00 0.00 C ATOM 0 H ILE A 40 -9.199 5.889 1.588 1.00 0.00 H new ATOM 0 HA ILE A 40 -9.951 6.649 4.344 1.00 0.00 H new ATOM 0 HB ILE A 40 -12.184 6.956 3.291 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -10.764 6.752 0.615 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -11.657 5.415 1.311 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -11.603 9.087 2.130 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -10.673 8.880 3.632 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -9.902 8.571 2.059 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -13.060 6.666 -0.287 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -13.724 6.801 1.359 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -12.817 8.159 0.651 1.00 0.00 H new ATOM 581 N ASP A 41 -9.763 3.825 3.976 1.00 0.00 N ATOM 582 CA ASP A 41 -10.026 2.480 4.497 1.00 0.00 C ATOM 583 C ASP A 41 -11.097 1.709 3.720 1.00 0.00 C ATOM 584 O ASP A 41 -11.868 0.938 4.288 1.00 0.00 O ATOM 585 CB ASP A 41 -10.335 2.547 6.001 1.00 0.00 C ATOM 586 CG ASP A 41 -9.073 2.792 6.789 1.00 0.00 C ATOM 587 OD1 ASP A 41 -8.187 1.910 6.741 1.00 0.00 O ATOM 588 OD2 ASP A 41 -8.940 3.854 7.422 1.00 0.00 O ATOM 0 H ASP A 41 -8.772 3.990 3.799 1.00 0.00 H new ATOM 0 HA ASP A 41 -9.114 1.901 4.350 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -11.053 3.344 6.196 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -10.798 1.615 6.325 1.00 0.00 H new ATOM 593 N CYS A 42 -11.114 1.886 2.400 1.00 0.00 N ATOM 594 CA CYS A 42 -12.144 1.313 1.546 1.00 0.00 C ATOM 595 C CYS A 42 -11.893 -0.164 1.187 1.00 0.00 C ATOM 596 O CYS A 42 -12.816 -0.879 0.798 1.00 0.00 O ATOM 597 CB CYS A 42 -12.257 2.159 0.305 1.00 0.00 C ATOM 598 SG CYS A 42 -11.250 1.618 -1.092 1.00 0.00 S ATOM 0 H CYS A 42 -10.414 2.430 1.896 1.00 0.00 H new ATOM 0 HA CYS A 42 -13.082 1.317 2.101 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -13.301 2.179 -0.007 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -11.980 3.183 0.557 1.00 0.00 H new ATOM 603 N GLY A 43 -10.640 -0.613 1.302 1.00 0.00 N ATOM 604 CA GLY A 43 -10.177 -1.896 0.791 1.00 0.00 C ATOM 605 C GLY A 43 -9.965 -1.818 -0.726 1.00 0.00 C ATOM 606 O GLY A 43 -9.453 -0.816 -1.236 1.00 0.00 O ATOM 0 H GLY A 43 -9.906 -0.078 1.765 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -9.245 -2.176 1.282 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -10.905 -2.673 1.024 1.00 0.00 H new ATOM 610 N ALA A 44 -10.333 -2.877 -1.450 1.00 0.00 N ATOM 611 CA ALA A 44 -10.296 -3.013 -2.905 1.00 0.00 C ATOM 612 C ALA A 44 -8.871 -3.247 -3.407 1.00 0.00 C ATOM 613 O ALA A 44 -8.595 -4.235 -4.084 1.00 0.00 O ATOM 614 CB ALA A 44 -10.978 -1.837 -3.617 1.00 0.00 C ATOM 0 H ALA A 44 -10.690 -3.721 -1.002 1.00 0.00 H new ATOM 0 HA ALA A 44 -10.876 -3.900 -3.160 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -10.924 -1.984 -4.696 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -12.022 -1.782 -3.310 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -10.472 -0.908 -3.352 1.00 0.00 H new ATOM 620 N CYS A 45 -7.962 -2.331 -3.087 1.00 0.00 N ATOM 621 CA CYS A 45 -6.562 -2.417 -3.472 1.00 0.00 C ATOM 622 C CYS A 45 -5.923 -3.723 -2.961 1.00 0.00 C ATOM 623 O CYS A 45 -5.144 -4.350 -3.683 1.00 0.00 O ATOM 624 CB CYS A 45 -5.847 -1.153 -3.053 1.00 0.00 C ATOM 625 SG CYS A 45 -5.951 -0.753 -1.293 1.00 0.00 S ATOM 0 H CYS A 45 -8.183 -1.496 -2.544 1.00 0.00 H new ATOM 0 HA CYS A 45 -6.469 -2.477 -4.556 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -4.796 -1.242 -3.327 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -6.255 -0.318 -3.623 1.00 0.00 H new ATOM 630 N GLU A 46 -6.287 -4.190 -1.759 1.00 0.00 N ATOM 631 CA GLU A 46 -5.782 -5.459 -1.242 1.00 0.00 C ATOM 632 C GLU A 46 -6.299 -6.633 -2.076 1.00 0.00 C ATOM 633 O GLU A 46 -5.545 -7.546 -2.407 1.00 0.00 O ATOM 634 CB GLU A 46 -6.048 -5.609 0.271 1.00 0.00 C ATOM 635 CG GLU A 46 -7.427 -6.143 0.699 1.00 0.00 C ATOM 636 CD GLU A 46 -8.570 -5.176 0.440 1.00 0.00 C ATOM 637 OE1 GLU A 46 -8.858 -4.935 -0.751 1.00 0.00 O ATOM 638 OE2 GLU A 46 -9.147 -4.692 1.436 1.00 0.00 O ATOM 0 H GLU A 46 -6.928 -3.705 -1.131 1.00 0.00 H new ATOM 0 HA GLU A 46 -4.697 -5.465 -1.345 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -5.287 -6.273 0.682 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -5.905 -4.634 0.736 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -7.625 -7.075 0.169 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -7.399 -6.381 1.762 1.00 0.00 H new ATOM 645 N ALA A 47 -7.584 -6.613 -2.430 1.00 0.00 N ATOM 646 CA ALA A 47 -8.178 -7.614 -3.302 1.00 0.00 C ATOM 647 C ALA A 47 -7.517 -7.589 -4.683 1.00 0.00 C ATOM 648 O ALA A 47 -7.333 -8.634 -5.302 1.00 0.00 O ATOM 649 CB ALA A 47 -9.691 -7.397 -3.395 1.00 0.00 C ATOM 0 H ALA A 47 -8.240 -5.898 -2.117 1.00 0.00 H new ATOM 0 HA ALA A 47 -8.005 -8.603 -2.878 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -10.127 -8.151 -4.050 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -10.132 -7.480 -2.402 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -9.892 -6.405 -3.799 1.00 0.00 H new ATOM 655 N VAL A 48 -7.167 -6.397 -5.178 1.00 0.00 N ATOM 656 CA VAL A 48 -6.507 -6.234 -6.463 1.00 0.00 C ATOM 657 C VAL A 48 -5.090 -6.818 -6.432 1.00 0.00 C ATOM 658 O VAL A 48 -4.686 -7.444 -7.410 1.00 0.00 O ATOM 659 CB VAL A 48 -6.559 -4.754 -6.874 1.00 0.00 C ATOM 660 CG1 VAL A 48 -5.602 -4.424 -8.022 1.00 0.00 C ATOM 661 CG2 VAL A 48 -7.986 -4.378 -7.299 1.00 0.00 C ATOM 0 H VAL A 48 -7.338 -5.518 -4.690 1.00 0.00 H new ATOM 0 HA VAL A 48 -7.033 -6.801 -7.231 1.00 0.00 H new ATOM 0 HB VAL A 48 -6.249 -4.177 -6.003 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -5.682 -3.365 -8.269 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -4.579 -4.650 -7.720 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -5.862 -5.021 -8.896 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -8.014 -3.328 -7.589 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -8.289 -4.996 -8.144 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -8.669 -4.543 -6.466 1.00 0.00 H new ATOM 671 N CYS A 49 -4.330 -6.636 -5.343 1.00 0.00 N ATOM 672 CA CYS A 49 -3.032 -7.297 -5.203 1.00 0.00 C ATOM 673 C CYS A 49 -3.265 -8.817 -5.294 1.00 0.00 C ATOM 674 O CYS A 49 -3.963 -9.353 -4.431 1.00 0.00 O ATOM 675 CB CYS A 49 -2.378 -6.884 -3.895 1.00 0.00 C ATOM 676 SG CYS A 49 -0.589 -7.067 -3.729 1.00 0.00 S ATOM 0 H CYS A 49 -4.591 -6.042 -4.556 1.00 0.00 H new ATOM 0 HA CYS A 49 -2.348 -7.001 -5.998 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -2.621 -5.836 -3.719 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -2.845 -7.458 -3.095 1.00 0.00 H new ATOM 681 N PRO A 50 -2.745 -9.536 -6.311 1.00 0.00 N ATOM 682 CA PRO A 50 -3.048 -10.950 -6.553 1.00 0.00 C ATOM 683 C PRO A 50 -2.244 -11.811 -5.573 1.00 0.00 C ATOM 684 O PRO A 50 -1.385 -12.602 -5.955 1.00 0.00 O ATOM 685 CB PRO A 50 -2.647 -11.182 -8.014 1.00 0.00 C ATOM 686 CG PRO A 50 -1.453 -10.242 -8.188 1.00 0.00 C ATOM 687 CD PRO A 50 -1.845 -9.031 -7.338 1.00 0.00 C ATOM 0 HA PRO A 50 -4.094 -11.215 -6.396 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -2.375 -12.221 -8.199 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -3.458 -10.938 -8.700 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -0.526 -10.697 -7.839 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -1.301 -9.970 -9.233 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -0.966 -8.566 -6.892 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -2.334 -8.270 -7.946 1.00 0.00 H new ATOM 695 N VAL A 51 -2.517 -11.596 -4.288 1.00 0.00 N ATOM 696 CA VAL A 51 -1.775 -12.061 -3.131 1.00 0.00 C ATOM 697 C VAL A 51 -2.405 -11.454 -1.869 1.00 0.00 C ATOM 698 O VAL A 51 -2.429 -12.104 -0.826 1.00 0.00 O ATOM 699 CB VAL A 51 -0.259 -11.740 -3.259 1.00 0.00 C ATOM 700 CG1 VAL A 51 0.165 -10.467 -4.019 1.00 0.00 C ATOM 701 CG2 VAL A 51 0.394 -11.597 -1.880 1.00 0.00 C ATOM 0 H VAL A 51 -3.331 -11.046 -4.013 1.00 0.00 H new ATOM 0 HA VAL A 51 -1.838 -13.147 -3.063 1.00 0.00 H new ATOM 0 HB VAL A 51 0.070 -12.596 -3.847 1.00 0.00 H new ATOM 0 HG11 VAL A 51 1.252 -10.388 -4.018 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -0.194 -10.520 -5.047 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -0.263 -9.592 -3.530 1.00 0.00 H new ATOM 0 HG21 VAL A 51 1.454 -11.373 -2.001 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -0.088 -10.788 -1.331 1.00 0.00 H new ATOM 0 HG23 VAL A 51 0.281 -12.529 -1.326 1.00 0.00 H new ATOM 711 N SER A 52 -2.886 -10.207 -1.947 1.00 0.00 N ATOM 712 CA SER A 52 -3.404 -9.462 -0.813 1.00 0.00 C ATOM 713 C SER A 52 -2.343 -9.324 0.278 1.00 0.00 C ATOM 714 O SER A 52 -2.566 -9.644 1.444 1.00 0.00 O ATOM 715 CB SER A 52 -4.727 -10.071 -0.347 1.00 0.00 C ATOM 716 OG SER A 52 -5.609 -10.167 -1.452 1.00 0.00 O ATOM 0 H SER A 52 -2.923 -9.685 -2.822 1.00 0.00 H new ATOM 0 HA SER A 52 -3.636 -8.439 -1.109 1.00 0.00 H new ATOM 0 HB2 SER A 52 -4.556 -11.057 0.084 1.00 0.00 H new ATOM 0 HB3 SER A 52 -5.170 -9.454 0.435 1.00 0.00 H new ATOM 0 HG SER A 52 -5.669 -9.297 -1.899 1.00 0.00 H new ATOM 722 N ALA A 53 -1.182 -8.806 -0.132 1.00 0.00 N ATOM 723 CA ALA A 53 -0.088 -8.453 0.762 1.00 0.00 C ATOM 724 C ALA A 53 -0.399 -7.148 1.489 1.00 0.00 C ATOM 725 O ALA A 53 0.088 -6.920 2.593 1.00 0.00 O ATOM 726 CB ALA A 53 1.202 -8.295 -0.045 1.00 0.00 C ATOM 0 H ALA A 53 -0.977 -8.619 -1.114 1.00 0.00 H new ATOM 0 HA ALA A 53 0.036 -9.247 1.499 1.00 0.00 H new ATOM 0 HB1 ALA A 53 2.020 -8.031 0.625 1.00 0.00 H new ATOM 0 HB2 ALA A 53 1.434 -9.234 -0.548 1.00 0.00 H new ATOM 0 HB3 ALA A 53 1.072 -7.508 -0.788 1.00 0.00 H new ATOM 732 N ILE A 54 -1.188 -6.279 0.853 1.00 0.00 N ATOM 733 CA ILE A 54 -1.574 -5.007 1.432 1.00 0.00 C ATOM 734 C ILE A 54 -2.397 -5.290 2.690 1.00 0.00 C ATOM 735 O ILE A 54 -3.422 -5.965 2.607 1.00 0.00 O ATOM 736 CB ILE A 54 -2.359 -4.153 0.417 1.00 0.00 C ATOM 737 CG1 ILE A 54 -1.718 -4.179 -0.983 1.00 0.00 C ATOM 738 CG2 ILE A 54 -2.451 -2.719 0.949 1.00 0.00 C ATOM 739 CD1 ILE A 54 -2.385 -3.217 -1.971 1.00 0.00 C ATOM 0 H ILE A 54 -1.573 -6.445 -0.077 1.00 0.00 H new ATOM 0 HA ILE A 54 -0.688 -4.431 1.699 1.00 0.00 H new ATOM 0 HB ILE A 54 -3.358 -4.574 0.305 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -0.661 -3.925 -0.896 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -1.771 -5.192 -1.381 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -3.004 -2.103 0.240 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -2.967 -2.720 1.909 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -1.447 -2.313 1.076 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -1.886 -3.284 -2.938 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -3.436 -3.484 -2.086 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -2.309 -2.197 -1.594 1.00 0.00 H new ATOM 751 N TYR A 55 -1.950 -4.794 3.844 1.00 0.00 N ATOM 752 CA TYR A 55 -2.610 -5.008 5.118 1.00 0.00 C ATOM 753 C TYR A 55 -3.045 -3.668 5.679 1.00 0.00 C ATOM 754 O TYR A 55 -2.565 -2.622 5.256 1.00 0.00 O ATOM 755 CB TYR A 55 -1.630 -5.663 6.091 1.00 0.00 C ATOM 756 CG TYR A 55 -1.187 -7.064 5.718 1.00 0.00 C ATOM 757 CD1 TYR A 55 -2.140 -8.046 5.387 1.00 0.00 C ATOM 758 CD2 TYR A 55 0.185 -7.377 5.668 1.00 0.00 C ATOM 759 CE1 TYR A 55 -1.721 -9.298 4.906 1.00 0.00 C ATOM 760 CE2 TYR A 55 0.599 -8.648 5.236 1.00 0.00 C ATOM 761 CZ TYR A 55 -0.350 -9.580 4.788 1.00 0.00 C ATOM 762 OH TYR A 55 0.064 -10.739 4.205 1.00 0.00 O ATOM 0 H TYR A 55 -1.106 -4.225 3.914 1.00 0.00 H new ATOM 0 HA TYR A 55 -3.477 -5.654 4.980 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -0.747 -5.030 6.173 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -2.091 -5.696 7.078 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -3.193 -7.837 5.503 1.00 0.00 H new ATOM 0 HD2 TYR A 55 0.918 -6.641 5.962 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -2.452 -10.042 4.627 1.00 0.00 H new ATOM 0 HE2 TYR A 55 1.647 -8.908 5.249 1.00 0.00 H new ATOM 0 HH TYR A 55 1.043 -10.773 4.205 1.00 0.00 H new ATOM 772 N HIS A 56 -3.938 -3.701 6.662 1.00 0.00 N ATOM 773 CA HIS A 56 -4.316 -2.501 7.377 1.00 0.00 C ATOM 774 C HIS A 56 -3.160 -2.074 8.266 1.00 0.00 C ATOM 775 O HIS A 56 -2.441 -2.925 8.789 1.00 0.00 O ATOM 776 CB HIS A 56 -5.554 -2.791 8.226 1.00 0.00 C ATOM 777 CG HIS A 56 -6.501 -1.635 8.334 1.00 0.00 C ATOM 778 ND1 HIS A 56 -6.397 -0.593 9.211 1.00 0.00 N flip ATOM 779 CD2 HIS A 56 -7.704 -1.517 7.678 1.00 0.00 C flip ATOM 780 CE1 HIS A 56 -7.547 0.187 9.089 1.00 0.00 C flip ATOM 781 NE2 HIS A 56 -8.318 -0.431 8.173 1.00 0.00 N flip ATOM 0 H HIS A 56 -4.410 -4.548 6.977 1.00 0.00 H new ATOM 0 HA HIS A 56 -4.547 -1.700 6.675 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -6.083 -3.643 7.799 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -5.236 -3.082 9.227 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -8.083 -2.174 6.909 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -7.773 1.100 9.620 1.00 0.00 H new ATOM 0 HE2 HIS A 56 -9.246 -0.115 7.893 1.00 0.00 H new ATOM 789 N GLU A 57 -2.984 -0.771 8.476 1.00 0.00 N ATOM 790 CA GLU A 57 -1.872 -0.295 9.264 1.00 0.00 C ATOM 791 C GLU A 57 -1.834 -0.889 10.671 1.00 0.00 C ATOM 792 O GLU A 57 -0.784 -1.233 11.210 1.00 0.00 O ATOM 793 CB GLU A 57 -1.852 1.226 9.230 1.00 0.00 C ATOM 794 CG GLU A 57 -3.026 1.837 9.964 1.00 0.00 C ATOM 795 CD GLU A 57 -3.127 3.331 9.711 1.00 0.00 C ATOM 796 OE1 GLU A 57 -2.218 4.092 10.111 1.00 0.00 O ATOM 797 OE2 GLU A 57 -4.101 3.719 9.040 1.00 0.00 O ATOM 0 H GLU A 57 -3.595 -0.040 8.112 1.00 0.00 H new ATOM 0 HA GLU A 57 -0.944 -0.651 8.817 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -0.923 1.584 9.675 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -1.860 1.563 8.194 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -3.948 1.350 9.646 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -2.922 1.655 11.034 1.00 0.00 H new ATOM 804 N ASP A 58 -3.020 -1.061 11.230 1.00 0.00 N ATOM 805 CA ASP A 58 -3.215 -1.775 12.477 1.00 0.00 C ATOM 806 C ASP A 58 -2.565 -3.162 12.432 1.00 0.00 C ATOM 807 O ASP A 58 -1.822 -3.565 13.329 1.00 0.00 O ATOM 808 CB ASP A 58 -4.716 -1.842 12.767 1.00 0.00 C ATOM 809 CG ASP A 58 -5.030 -2.590 14.054 1.00 0.00 C ATOM 810 OD1 ASP A 58 -4.218 -2.474 14.996 1.00 0.00 O ATOM 811 OD2 ASP A 58 -6.086 -3.256 14.069 1.00 0.00 O ATOM 0 H ASP A 58 -3.885 -0.703 10.824 1.00 0.00 H new ATOM 0 HA ASP A 58 -2.723 -1.243 13.292 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -5.115 -0.830 12.833 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -5.222 -2.331 11.934 1.00 0.00 H new ATOM 816 N PHE A 59 -2.806 -3.867 11.327 1.00 0.00 N ATOM 817 CA PHE A 59 -2.484 -5.268 11.159 1.00 0.00 C ATOM 818 C PHE A 59 -0.991 -5.458 10.912 1.00 0.00 C ATOM 819 O PHE A 59 -0.418 -6.460 11.333 1.00 0.00 O ATOM 820 CB PHE A 59 -3.273 -5.820 9.969 1.00 0.00 C ATOM 821 CG PHE A 59 -4.791 -5.851 10.033 1.00 0.00 C ATOM 822 CD1 PHE A 59 -5.507 -5.395 11.159 1.00 0.00 C ATOM 823 CD2 PHE A 59 -5.498 -6.354 8.923 1.00 0.00 C ATOM 824 CE1 PHE A 59 -6.911 -5.380 11.146 1.00 0.00 C ATOM 825 CE2 PHE A 59 -6.904 -6.355 8.916 1.00 0.00 C ATOM 826 CZ PHE A 59 -7.611 -5.856 10.023 1.00 0.00 C ATOM 0 H PHE A 59 -3.245 -3.458 10.502 1.00 0.00 H new ATOM 0 HA PHE A 59 -2.751 -5.803 12.071 1.00 0.00 H new ATOM 0 HB2 PHE A 59 -2.994 -5.236 9.092 1.00 0.00 H new ATOM 0 HB3 PHE A 59 -2.932 -6.840 9.795 1.00 0.00 H new ATOM 0 HD1 PHE A 59 -4.973 -5.056 12.035 1.00 0.00 H new ATOM 0 HD2 PHE A 59 -4.957 -6.741 8.072 1.00 0.00 H new ATOM 0 HE1 PHE A 59 -7.454 -5.002 12.000 1.00 0.00 H new ATOM 0 HE2 PHE A 59 -7.440 -6.739 8.061 1.00 0.00 H new ATOM 0 HZ PHE A 59 -8.691 -5.838 10.011 1.00 0.00 H new ATOM 836 N VAL A 60 -0.370 -4.531 10.178 1.00 0.00 N ATOM 837 CA VAL A 60 1.044 -4.614 9.834 1.00 0.00 C ATOM 838 C VAL A 60 1.897 -4.827 11.102 1.00 0.00 C ATOM 839 O VAL A 60 1.828 -3.991 12.003 1.00 0.00 O ATOM 840 CB VAL A 60 1.455 -3.341 9.076 1.00 0.00 C ATOM 841 CG1 VAL A 60 2.975 -3.246 8.942 1.00 0.00 C ATOM 842 CG2 VAL A 60 0.808 -3.307 7.688 1.00 0.00 C ATOM 0 H VAL A 60 -0.837 -3.703 9.807 1.00 0.00 H new ATOM 0 HA VAL A 60 1.216 -5.472 9.185 1.00 0.00 H new ATOM 0 HB VAL A 60 1.104 -2.485 9.653 1.00 0.00 H new ATOM 0 HG11 VAL A 60 3.236 -2.336 8.402 1.00 0.00 H new ATOM 0 HG12 VAL A 60 3.427 -3.222 9.934 1.00 0.00 H new ATOM 0 HG13 VAL A 60 3.347 -4.112 8.395 1.00 0.00 H new ATOM 0 HG21 VAL A 60 1.111 -2.399 7.167 1.00 0.00 H new ATOM 0 HG22 VAL A 60 1.129 -4.177 7.116 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -0.277 -3.321 7.792 1.00 0.00 H new ATOM 852 N PRO A 61 2.699 -5.905 11.197 1.00 0.00 N ATOM 853 CA PRO A 61 3.577 -6.153 12.337 1.00 0.00 C ATOM 854 C PRO A 61 4.542 -4.995 12.606 1.00 0.00 C ATOM 855 O PRO A 61 4.985 -4.332 11.674 1.00 0.00 O ATOM 856 CB PRO A 61 4.364 -7.419 11.986 1.00 0.00 C ATOM 857 CG PRO A 61 3.460 -8.150 10.998 1.00 0.00 C ATOM 858 CD PRO A 61 2.775 -7.009 10.251 1.00 0.00 C ATOM 0 HA PRO A 61 2.985 -6.261 13.246 1.00 0.00 H new ATOM 0 HB2 PRO A 61 5.330 -7.179 11.542 1.00 0.00 H new ATOM 0 HB3 PRO A 61 4.562 -8.025 12.870 1.00 0.00 H new ATOM 0 HG2 PRO A 61 4.031 -8.788 10.324 1.00 0.00 H new ATOM 0 HG3 PRO A 61 2.739 -8.789 11.507 1.00 0.00 H new ATOM 0 HD2 PRO A 61 3.342 -6.726 9.364 1.00 0.00 H new ATOM 0 HD3 PRO A 61 1.781 -7.304 9.913 1.00 0.00 H new ATOM 866 N GLU A 62 4.884 -4.764 13.873 1.00 0.00 N ATOM 867 CA GLU A 62 5.843 -3.831 14.417 1.00 0.00 C ATOM 868 C GLU A 62 7.127 -3.722 13.590 1.00 0.00 C ATOM 869 O GLU A 62 7.546 -2.613 13.265 1.00 0.00 O ATOM 870 CB GLU A 62 6.046 -4.319 15.850 1.00 0.00 C ATOM 871 CG GLU A 62 4.994 -3.747 16.819 1.00 0.00 C ATOM 872 CD GLU A 62 3.564 -3.933 16.324 1.00 0.00 C ATOM 873 OE1 GLU A 62 3.229 -5.073 15.942 1.00 0.00 O ATOM 874 OE2 GLU A 62 2.846 -2.914 16.221 1.00 0.00 O ATOM 0 H GLU A 62 4.437 -5.294 14.622 1.00 0.00 H new ATOM 0 HA GLU A 62 5.489 -2.801 14.392 1.00 0.00 H new ATOM 0 HB2 GLU A 62 6.001 -5.408 15.870 1.00 0.00 H new ATOM 0 HB3 GLU A 62 7.042 -4.035 16.190 1.00 0.00 H new ATOM 0 HG2 GLU A 62 5.102 -4.230 17.790 1.00 0.00 H new ATOM 0 HG3 GLU A 62 5.186 -2.684 16.968 1.00 0.00 H new ATOM 881 N GLU A 63 7.723 -4.844 13.195 1.00 0.00 N ATOM 882 CA GLU A 63 8.858 -4.880 12.283 1.00 0.00 C ATOM 883 C GLU A 63 8.625 -3.962 11.073 1.00 0.00 C ATOM 884 O GLU A 63 9.512 -3.221 10.648 1.00 0.00 O ATOM 885 CB GLU A 63 9.103 -6.324 11.827 1.00 0.00 C ATOM 886 CG GLU A 63 9.336 -7.311 12.987 1.00 0.00 C ATOM 887 CD GLU A 63 8.077 -8.057 13.429 1.00 0.00 C ATOM 888 OE1 GLU A 63 7.078 -7.369 13.731 1.00 0.00 O ATOM 889 OE2 GLU A 63 8.136 -9.303 13.454 1.00 0.00 O ATOM 0 H GLU A 63 7.424 -5.768 13.506 1.00 0.00 H new ATOM 0 HA GLU A 63 9.741 -4.515 12.808 1.00 0.00 H new ATOM 0 HB2 GLU A 63 8.247 -6.661 11.242 1.00 0.00 H new ATOM 0 HB3 GLU A 63 9.969 -6.344 11.165 1.00 0.00 H new ATOM 0 HG2 GLU A 63 10.090 -8.038 12.686 1.00 0.00 H new ATOM 0 HG3 GLU A 63 9.741 -6.765 13.839 1.00 0.00 H new ATOM 896 N TRP A 64 7.406 -4.023 10.532 1.00 0.00 N ATOM 897 CA TRP A 64 6.953 -3.332 9.340 1.00 0.00 C ATOM 898 C TRP A 64 6.098 -2.092 9.656 1.00 0.00 C ATOM 899 O TRP A 64 5.734 -1.373 8.726 1.00 0.00 O ATOM 900 CB TRP A 64 6.204 -4.345 8.463 1.00 0.00 C ATOM 901 CG TRP A 64 7.008 -5.434 7.806 1.00 0.00 C ATOM 902 CD1 TRP A 64 8.358 -5.497 7.697 1.00 0.00 C ATOM 903 CD2 TRP A 64 6.504 -6.611 7.099 1.00 0.00 C ATOM 904 NE1 TRP A 64 8.715 -6.611 6.965 1.00 0.00 N ATOM 905 CE2 TRP A 64 7.615 -7.348 6.596 1.00 0.00 C ATOM 906 CE3 TRP A 64 5.218 -7.119 6.806 1.00 0.00 C ATOM 907 CZ2 TRP A 64 7.464 -8.523 5.850 1.00 0.00 C ATOM 908 CZ3 TRP A 64 5.056 -8.270 6.011 1.00 0.00 C ATOM 909 CH2 TRP A 64 6.177 -8.950 5.505 1.00 0.00 C ATOM 0 H TRP A 64 6.669 -4.594 10.946 1.00 0.00 H new ATOM 0 HA TRP A 64 7.817 -2.942 8.802 1.00 0.00 H new ATOM 0 HB2 TRP A 64 5.438 -4.818 9.078 1.00 0.00 H new ATOM 0 HB3 TRP A 64 5.687 -3.792 7.679 1.00 0.00 H new ATOM 0 HD1 TRP A 64 9.050 -4.783 8.119 1.00 0.00 H new ATOM 0 HE1 TRP A 64 9.676 -6.857 6.727 1.00 0.00 H new ATOM 0 HE3 TRP A 64 4.346 -6.617 7.198 1.00 0.00 H new ATOM 0 HZ2 TRP A 64 8.330 -9.092 5.545 1.00 0.00 H new ATOM 0 HZ3 TRP A 64 4.063 -8.633 5.789 1.00 0.00 H new ATOM 0 HH2 TRP A 64 6.045 -9.800 4.852 1.00 0.00 H new ATOM 920 N LYS A 65 5.811 -1.765 10.928 1.00 0.00 N ATOM 921 CA LYS A 65 5.200 -0.506 11.318 1.00 0.00 C ATOM 922 C LYS A 65 6.049 0.663 10.788 1.00 0.00 C ATOM 923 O LYS A 65 5.534 1.727 10.440 1.00 0.00 O ATOM 924 CB LYS A 65 5.004 -0.525 12.840 1.00 0.00 C ATOM 925 CG LYS A 65 3.805 -1.343 13.373 1.00 0.00 C ATOM 926 CD LYS A 65 2.417 -0.839 12.966 1.00 0.00 C ATOM 927 CE LYS A 65 1.291 -1.197 13.958 1.00 0.00 C ATOM 928 NZ LYS A 65 1.159 -2.647 14.216 1.00 0.00 N ATOM 0 H LYS A 65 6.004 -2.383 11.716 1.00 0.00 H new ATOM 0 HA LYS A 65 4.214 -0.367 10.876 1.00 0.00 H new ATOM 0 HB2 LYS A 65 5.913 -0.917 13.296 1.00 0.00 H new ATOM 0 HB3 LYS A 65 4.894 0.504 13.182 1.00 0.00 H new ATOM 0 HG2 LYS A 65 3.911 -2.372 13.030 1.00 0.00 H new ATOM 0 HG3 LYS A 65 3.858 -1.362 14.462 1.00 0.00 H new ATOM 0 HD2 LYS A 65 2.456 0.245 12.855 1.00 0.00 H new ATOM 0 HD3 LYS A 65 2.167 -1.251 11.988 1.00 0.00 H new ATOM 0 HE2 LYS A 65 1.476 -0.685 14.902 1.00 0.00 H new ATOM 0 HE3 LYS A 65 0.345 -0.819 13.570 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 0.165 -2.931 14.100 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 1.751 -3.175 13.543 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 1.468 -2.856 15.187 1.00 0.00 H new ATOM 942 N SER A 66 7.354 0.428 10.646 1.00 0.00 N ATOM 943 CA SER A 66 8.287 1.298 9.955 1.00 0.00 C ATOM 944 C SER A 66 7.756 1.713 8.576 1.00 0.00 C ATOM 945 O SER A 66 7.809 2.890 8.214 1.00 0.00 O ATOM 946 CB SER A 66 9.600 0.514 9.832 1.00 0.00 C ATOM 947 OG SER A 66 9.290 -0.800 9.391 1.00 0.00 O ATOM 0 H SER A 66 7.800 -0.407 11.026 1.00 0.00 H new ATOM 0 HA SER A 66 8.434 2.225 10.509 1.00 0.00 H new ATOM 0 HB2 SER A 66 10.271 1.004 9.126 1.00 0.00 H new ATOM 0 HB3 SER A 66 10.115 0.482 10.792 1.00 0.00 H new ATOM 0 HG SER A 66 9.511 -1.443 10.097 1.00 0.00 H new ATOM 953 N TYR A 67 7.224 0.769 7.794 1.00 0.00 N ATOM 954 CA TYR A 67 6.703 1.103 6.481 1.00 0.00 C ATOM 955 C TYR A 67 5.462 1.969 6.578 1.00 0.00 C ATOM 956 O TYR A 67 5.256 2.773 5.679 1.00 0.00 O ATOM 957 CB TYR A 67 6.360 -0.116 5.631 1.00 0.00 C ATOM 958 CG TYR A 67 7.545 -0.914 5.132 1.00 0.00 C ATOM 959 CD1 TYR A 67 8.324 -0.423 4.067 1.00 0.00 C ATOM 960 CD2 TYR A 67 7.812 -2.189 5.661 1.00 0.00 C ATOM 961 CE1 TYR A 67 9.360 -1.207 3.533 1.00 0.00 C ATOM 962 CE2 TYR A 67 8.843 -2.974 5.119 1.00 0.00 C ATOM 963 CZ TYR A 67 9.607 -2.493 4.043 1.00 0.00 C ATOM 964 OH TYR A 67 10.619 -3.237 3.521 1.00 0.00 O ATOM 0 H TYR A 67 7.147 -0.216 8.049 1.00 0.00 H new ATOM 0 HA TYR A 67 7.513 1.646 5.994 1.00 0.00 H new ATOM 0 HB2 TYR A 67 5.719 -0.776 6.215 1.00 0.00 H new ATOM 0 HB3 TYR A 67 5.778 0.214 4.771 1.00 0.00 H new ATOM 0 HD1 TYR A 67 8.125 0.557 3.660 1.00 0.00 H new ATOM 0 HD2 TYR A 67 7.224 -2.565 6.485 1.00 0.00 H new ATOM 0 HE1 TYR A 67 9.968 -0.821 2.729 1.00 0.00 H new ATOM 0 HE2 TYR A 67 9.049 -3.951 5.531 1.00 0.00 H new ATOM 0 HH TYR A 67 10.788 -4.011 4.098 1.00 0.00 H new ATOM 974 N ILE A 68 4.610 1.829 7.597 1.00 0.00 N ATOM 975 CA ILE A 68 3.461 2.703 7.709 1.00 0.00 C ATOM 976 C ILE A 68 3.961 4.124 7.917 1.00 0.00 C ATOM 977 O ILE A 68 3.514 5.041 7.226 1.00 0.00 O ATOM 978 CB ILE A 68 2.612 2.220 8.879 1.00 0.00 C ATOM 979 CG1 ILE A 68 1.860 0.948 8.503 1.00 0.00 C ATOM 980 CG2 ILE A 68 1.600 3.269 9.308 1.00 0.00 C ATOM 981 CD1 ILE A 68 1.741 0.104 9.749 1.00 0.00 C ATOM 0 H ILE A 68 4.698 1.132 8.337 1.00 0.00 H new ATOM 0 HA ILE A 68 2.846 2.688 6.809 1.00 0.00 H new ATOM 0 HB ILE A 68 3.293 2.024 9.707 1.00 0.00 H new ATOM 0 HG12 ILE A 68 0.873 1.189 8.108 1.00 0.00 H new ATOM 0 HG13 ILE A 68 2.392 0.405 7.722 1.00 0.00 H new ATOM 0 HG21 ILE A 68 1.014 2.888 10.144 1.00 0.00 H new ATOM 0 HG22 ILE A 68 2.123 4.175 9.614 1.00 0.00 H new ATOM 0 HG23 ILE A 68 0.937 3.497 8.474 1.00 0.00 H new ATOM 0 HD11 ILE A 68 1.206 -0.817 9.515 1.00 0.00 H new ATOM 0 HD12 ILE A 68 2.737 -0.139 10.120 1.00 0.00 H new ATOM 0 HD13 ILE A 68 1.194 0.657 10.512 1.00 0.00 H new ATOM 993 N GLN A 69 4.910 4.291 8.847 1.00 0.00 N ATOM 994 CA GLN A 69 5.562 5.574 9.039 1.00 0.00 C ATOM 995 C GLN A 69 6.038 6.087 7.686 1.00 0.00 C ATOM 996 O GLN A 69 5.675 7.190 7.297 1.00 0.00 O ATOM 997 CB GLN A 69 6.695 5.461 10.077 1.00 0.00 C ATOM 998 CG GLN A 69 7.318 6.811 10.472 1.00 0.00 C ATOM 999 CD GLN A 69 8.245 7.422 9.416 1.00 0.00 C ATOM 1000 OE1 GLN A 69 8.826 6.726 8.582 1.00 0.00 O ATOM 1001 NE2 GLN A 69 8.395 8.740 9.433 1.00 0.00 N ATOM 0 H GLN A 69 5.236 3.553 9.471 1.00 0.00 H new ATOM 0 HA GLN A 69 4.860 6.302 9.446 1.00 0.00 H new ATOM 0 HB2 GLN A 69 6.307 4.976 10.972 1.00 0.00 H new ATOM 0 HB3 GLN A 69 7.477 4.815 9.678 1.00 0.00 H new ATOM 0 HG2 GLN A 69 6.516 7.518 10.684 1.00 0.00 H new ATOM 0 HG3 GLN A 69 7.880 6.680 11.397 1.00 0.00 H new ATOM 0 HE21 GLN A 69 7.906 9.300 10.131 1.00 0.00 H new ATOM 0 HE22 GLN A 69 9.000 9.193 8.748 1.00 0.00 H new ATOM 1010 N LYS A 70 6.807 5.282 6.952 1.00 0.00 N ATOM 1011 CA LYS A 70 7.414 5.723 5.708 1.00 0.00 C ATOM 1012 C LYS A 70 6.353 6.106 4.682 1.00 0.00 C ATOM 1013 O LYS A 70 6.454 7.147 4.037 1.00 0.00 O ATOM 1014 CB LYS A 70 8.364 4.637 5.192 1.00 0.00 C ATOM 1015 CG LYS A 70 9.334 5.113 4.104 1.00 0.00 C ATOM 1016 CD LYS A 70 10.601 5.822 4.618 1.00 0.00 C ATOM 1017 CE LYS A 70 10.396 7.277 5.081 1.00 0.00 C ATOM 1018 NZ LYS A 70 10.380 7.434 6.553 1.00 0.00 N ATOM 0 H LYS A 70 7.022 4.317 7.204 1.00 0.00 H new ATOM 0 HA LYS A 70 7.999 6.625 5.890 1.00 0.00 H new ATOM 0 HB2 LYS A 70 8.940 4.246 6.031 1.00 0.00 H new ATOM 0 HB3 LYS A 70 7.773 3.810 4.799 1.00 0.00 H new ATOM 0 HG2 LYS A 70 9.636 4.252 3.507 1.00 0.00 H new ATOM 0 HG3 LYS A 70 8.802 5.792 3.438 1.00 0.00 H new ATOM 0 HD2 LYS A 70 11.008 5.247 5.450 1.00 0.00 H new ATOM 0 HD3 LYS A 70 11.350 5.812 3.826 1.00 0.00 H new ATOM 0 HE2 LYS A 70 11.191 7.897 4.667 1.00 0.00 H new ATOM 0 HE3 LYS A 70 9.456 7.650 4.674 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 10.307 8.443 6.794 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 9.564 6.924 6.948 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 11.258 7.046 6.953 1.00 0.00 H new ATOM 1032 N ASN A 71 5.335 5.264 4.544 1.00 0.00 N ATOM 1033 CA ASN A 71 4.218 5.495 3.642 1.00 0.00 C ATOM 1034 C ASN A 71 3.499 6.807 3.978 1.00 0.00 C ATOM 1035 O ASN A 71 3.146 7.560 3.074 1.00 0.00 O ATOM 1036 CB ASN A 71 3.274 4.288 3.621 1.00 0.00 C ATOM 1037 CG ASN A 71 3.700 3.195 2.641 1.00 0.00 C ATOM 1038 OD1 ASN A 71 3.099 3.021 1.585 1.00 0.00 O ATOM 1039 ND2 ASN A 71 4.729 2.430 2.983 1.00 0.00 N ATOM 0 H ASN A 71 5.264 4.390 5.064 1.00 0.00 H new ATOM 0 HA ASN A 71 4.606 5.606 2.630 1.00 0.00 H new ATOM 0 HB2 ASN A 71 3.218 3.864 4.623 1.00 0.00 H new ATOM 0 HB3 ASN A 71 2.271 4.626 3.361 1.00 0.00 H new ATOM 0 HD21 ASN A 71 5.035 1.680 2.363 1.00 0.00 H new ATOM 0 HD22 ASN A 71 5.214 2.592 3.865 1.00 0.00 H new ATOM 1046 N ARG A 72 3.294 7.109 5.264 1.00 0.00 N ATOM 1047 CA ARG A 72 2.713 8.372 5.709 1.00 0.00 C ATOM 1048 C ARG A 72 3.641 9.528 5.299 1.00 0.00 C ATOM 1049 O ARG A 72 3.273 10.461 4.581 1.00 0.00 O ATOM 1050 CB ARG A 72 2.518 8.285 7.226 1.00 0.00 C ATOM 1051 CG ARG A 72 1.430 9.234 7.746 1.00 0.00 C ATOM 1052 CD ARG A 72 0.594 8.511 8.807 1.00 0.00 C ATOM 1053 NE ARG A 72 -0.427 7.623 8.214 1.00 0.00 N ATOM 1054 CZ ARG A 72 -1.143 6.704 8.904 1.00 0.00 C ATOM 1055 NH1 ARG A 72 -0.678 6.203 10.048 1.00 0.00 N ATOM 1056 NH2 ARG A 72 -2.322 6.239 8.480 1.00 0.00 N ATOM 0 H ARG A 72 3.530 6.476 6.029 1.00 0.00 H new ATOM 0 HA ARG A 72 1.745 8.561 5.245 1.00 0.00 H new ATOM 0 HB2 ARG A 72 2.258 7.261 7.495 1.00 0.00 H new ATOM 0 HB3 ARG A 72 3.461 8.516 7.722 1.00 0.00 H new ATOM 0 HG2 ARG A 72 1.884 10.129 8.172 1.00 0.00 H new ATOM 0 HG3 ARG A 72 0.793 9.560 6.924 1.00 0.00 H new ATOM 0 HD2 ARG A 72 1.253 7.925 9.447 1.00 0.00 H new ATOM 0 HD3 ARG A 72 0.104 9.248 9.444 1.00 0.00 H new ATOM 0 HE ARG A 72 -0.605 7.708 7.213 1.00 0.00 H new ATOM 0 HH11 ARG A 72 0.224 6.511 10.411 1.00 0.00 H new ATOM 0 HH12 ARG A 72 -1.224 5.511 10.561 1.00 0.00 H new ATOM 0 HH21 ARG A 72 -2.718 6.577 7.603 1.00 0.00 H new ATOM 0 HH22 ARG A 72 -2.826 5.546 9.034 1.00 0.00 H new ATOM 1070 N ASP A 73 4.873 9.416 5.787 1.00 0.00 N ATOM 1071 CA ASP A 73 5.944 10.392 5.784 1.00 0.00 C ATOM 1072 C ASP A 73 6.334 10.819 4.369 1.00 0.00 C ATOM 1073 O ASP A 73 6.579 12.002 4.138 1.00 0.00 O ATOM 1074 CB ASP A 73 7.078 9.688 6.536 1.00 0.00 C ATOM 1075 CG ASP A 73 8.390 10.430 6.670 1.00 0.00 C ATOM 1076 OD1 ASP A 73 8.424 11.634 6.367 1.00 0.00 O ATOM 1077 OD2 ASP A 73 9.349 9.764 7.124 1.00 0.00 O ATOM 0 H ASP A 73 5.169 8.551 6.238 1.00 0.00 H new ATOM 0 HA ASP A 73 5.662 11.331 6.260 1.00 0.00 H new ATOM 0 HB2 ASP A 73 6.721 9.451 7.538 1.00 0.00 H new ATOM 0 HB3 ASP A 73 7.277 8.740 6.036 1.00 0.00 H new ATOM 1082 N PHE A 74 6.351 9.868 3.428 1.00 0.00 N ATOM 1083 CA PHE A 74 6.519 10.102 1.994 1.00 0.00 C ATOM 1084 C PHE A 74 5.803 11.376 1.546 1.00 0.00 C ATOM 1085 O PHE A 74 6.412 12.268 0.961 1.00 0.00 O ATOM 1086 CB PHE A 74 6.005 8.902 1.189 1.00 0.00 C ATOM 1087 CG PHE A 74 7.054 8.031 0.522 1.00 0.00 C ATOM 1088 CD1 PHE A 74 8.182 7.589 1.236 1.00 0.00 C ATOM 1089 CD2 PHE A 74 6.892 7.658 -0.826 1.00 0.00 C ATOM 1090 CE1 PHE A 74 9.150 6.788 0.601 1.00 0.00 C ATOM 1091 CE2 PHE A 74 7.856 6.856 -1.458 1.00 0.00 C ATOM 1092 CZ PHE A 74 8.986 6.420 -0.746 1.00 0.00 C ATOM 0 H PHE A 74 6.244 8.879 3.655 1.00 0.00 H new ATOM 0 HA PHE A 74 7.585 10.228 1.805 1.00 0.00 H new ATOM 0 HB2 PHE A 74 5.414 8.273 1.855 1.00 0.00 H new ATOM 0 HB3 PHE A 74 5.330 9.273 0.418 1.00 0.00 H new ATOM 0 HD1 PHE A 74 8.306 7.864 2.273 1.00 0.00 H new ATOM 0 HD2 PHE A 74 6.024 7.990 -1.376 1.00 0.00 H new ATOM 0 HE1 PHE A 74 10.019 6.456 1.149 1.00 0.00 H new ATOM 0 HE2 PHE A 74 7.729 6.574 -2.493 1.00 0.00 H new ATOM 0 HZ PHE A 74 9.727 5.803 -1.232 1.00 0.00 H new ATOM 1102 N PHE A 75 4.495 11.421 1.793 1.00 0.00 N ATOM 1103 CA PHE A 75 3.623 12.450 1.253 1.00 0.00 C ATOM 1104 C PHE A 75 3.396 13.556 2.273 1.00 0.00 C ATOM 1105 O PHE A 75 3.179 14.705 1.900 1.00 0.00 O ATOM 1106 CB PHE A 75 2.312 11.814 0.814 1.00 0.00 C ATOM 1107 CG PHE A 75 2.502 10.572 -0.030 1.00 0.00 C ATOM 1108 CD1 PHE A 75 3.014 10.684 -1.336 1.00 0.00 C ATOM 1109 CD2 PHE A 75 2.310 9.301 0.542 1.00 0.00 C ATOM 1110 CE1 PHE A 75 3.339 9.528 -2.063 1.00 0.00 C ATOM 1111 CE2 PHE A 75 2.623 8.145 -0.190 1.00 0.00 C ATOM 1112 CZ PHE A 75 3.151 8.262 -1.486 1.00 0.00 C ATOM 0 H PHE A 75 4.012 10.738 2.377 1.00 0.00 H new ATOM 0 HA PHE A 75 4.096 12.910 0.385 1.00 0.00 H new ATOM 0 HB2 PHE A 75 1.726 11.559 1.697 1.00 0.00 H new ATOM 0 HB3 PHE A 75 1.733 12.544 0.248 1.00 0.00 H new ATOM 0 HD1 PHE A 75 3.157 11.659 -1.779 1.00 0.00 H new ATOM 0 HD2 PHE A 75 1.921 9.215 1.546 1.00 0.00 H new ATOM 0 HE1 PHE A 75 3.733 9.612 -3.065 1.00 0.00 H new ATOM 0 HE2 PHE A 75 2.458 7.169 0.242 1.00 0.00 H new ATOM 0 HZ PHE A 75 3.414 7.374 -2.041 1.00 0.00 H new ATOM 1122 N LYS A 76 3.400 13.216 3.567 1.00 0.00 N ATOM 1123 CA LYS A 76 3.283 14.221 4.608 1.00 0.00 C ATOM 1124 C LYS A 76 4.644 14.903 4.719 1.00 0.00 C ATOM 1125 O LYS A 76 5.462 14.530 5.560 1.00 0.00 O ATOM 1126 CB LYS A 76 2.873 13.558 5.925 1.00 0.00 C ATOM 1127 CG LYS A 76 1.355 13.499 6.165 1.00 0.00 C ATOM 1128 CD LYS A 76 0.528 12.550 5.275 1.00 0.00 C ATOM 1129 CE LYS A 76 0.098 13.125 3.912 1.00 0.00 C ATOM 1130 NZ LYS A 76 -0.891 12.266 3.221 1.00 0.00 N ATOM 0 H LYS A 76 3.483 12.258 3.908 1.00 0.00 H new ATOM 0 HA LYS A 76 2.517 14.959 4.373 1.00 0.00 H new ATOM 0 HB2 LYS A 76 3.271 12.543 5.945 1.00 0.00 H new ATOM 0 HB3 LYS A 76 3.337 14.099 6.749 1.00 0.00 H new ATOM 0 HG2 LYS A 76 1.190 13.214 7.204 1.00 0.00 H new ATOM 0 HG3 LYS A 76 0.956 14.506 6.044 1.00 0.00 H new ATOM 0 HD2 LYS A 76 1.110 11.645 5.101 1.00 0.00 H new ATOM 0 HD3 LYS A 76 -0.366 12.254 5.823 1.00 0.00 H new ATOM 0 HE2 LYS A 76 -0.327 14.118 4.058 1.00 0.00 H new ATOM 0 HE3 LYS A 76 0.977 13.244 3.278 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 -0.725 12.302 2.195 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 -0.792 11.286 3.554 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 -1.852 12.607 3.428 1.00 0.00 H new ATOM 1144 N LYS A 77 4.929 15.860 3.841 1.00 0.00 N ATOM 1145 CA LYS A 77 6.248 16.436 3.689 1.00 0.00 C ATOM 1146 C LYS A 77 6.089 17.822 3.075 1.00 0.00 C ATOM 1147 O LYS A 77 7.050 18.611 3.199 1.00 0.00 O ATOM 1148 CB LYS A 77 7.048 15.495 2.778 1.00 0.00 C ATOM 1149 CG LYS A 77 8.555 15.785 2.737 1.00 0.00 C ATOM 1150 CD LYS A 77 9.304 15.572 4.062 1.00 0.00 C ATOM 1151 CE LYS A 77 9.174 14.137 4.595 1.00 0.00 C ATOM 1152 NZ LYS A 77 7.967 13.933 5.409 1.00 0.00 N ATOM 1153 OXT LYS A 77 5.002 18.057 2.499 1.00 0.00 O ATOM 0 H LYS A 77 4.235 16.259 3.209 1.00 0.00 H new ATOM 0 HA LYS A 77 6.774 16.544 4.637 1.00 0.00 H new ATOM 0 HB2 LYS A 77 6.896 14.469 3.113 1.00 0.00 H new ATOM 0 HB3 LYS A 77 6.649 15.562 1.766 1.00 0.00 H new ATOM 0 HG2 LYS A 77 9.009 15.150 1.976 1.00 0.00 H new ATOM 0 HG3 LYS A 77 8.701 16.817 2.419 1.00 0.00 H new ATOM 0 HD2 LYS A 77 10.359 15.808 3.920 1.00 0.00 H new ATOM 0 HD3 LYS A 77 8.919 16.268 4.808 1.00 0.00 H new ATOM 0 HE2 LYS A 77 9.160 13.443 3.754 1.00 0.00 H new ATOM 0 HE3 LYS A 77 10.053 13.896 5.192 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 7.680 12.935 5.360 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 8.168 14.187 6.397 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 7.198 14.533 5.047 1.00 0.00 H new TER 1167 LYS A 77 HETATM 1168 FE1 SF4 A 78 2.598 -4.122 -4.725 1.00 0.00 FE HETATM 1169 FE2 SF4 A 78 1.305 -4.659 -6.861 1.00 0.00 FE HETATM 1170 FE3 SF4 A 78 0.319 -3.113 -5.249 1.00 0.00 FE HETATM 1171 FE4 SF4 A 78 0.477 -5.604 -4.721 1.00 0.00 FE HETATM 1172 S1 SF4 A 78 2.375 -6.160 -5.707 1.00 0.00 S HETATM 1173 S2 SF4 A 78 2.083 -2.765 -6.426 1.00 0.00 S HETATM 1174 S3 SF4 A 78 0.853 -3.913 -3.404 1.00 0.00 S HETATM 1175 S4 SF4 A 78 -0.778 -4.864 -6.261 1.00 0.00 S HETATM 1176 FE1 SF4 A 79 -7.420 3.487 -2.080 1.00 0.00 FE HETATM 1177 FE2 SF4 A 79 -7.283 2.978 0.406 1.00 0.00 FE HETATM 1178 FE3 SF4 A 79 -9.138 1.996 -1.013 1.00 0.00 FE HETATM 1179 FE4 SF4 A 79 -6.775 1.118 -1.152 1.00 0.00 FE HETATM 1180 S1 SF4 A 79 -5.549 2.937 -0.919 1.00 0.00 S HETATM 1181 S2 SF4 A 79 -8.851 4.101 -0.444 1.00 0.00 S HETATM 1182 S3 SF4 A 79 -8.144 1.559 -2.776 1.00 0.00 S HETATM 1183 S4 SF4 A 79 -7.884 0.927 0.637 1.00 0.00 S