USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 315 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 THR N :NH3+ 179:sc= 1.28 (180deg=1.22) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0 USER MOD Single : A 2 THR OG1 : rot 32:sc= 0.458 USER MOD Single : A 6 SER OG : rot 180:sc= 0.03 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= -0.0356 K(o=-0.036,f=-0.95) USER MOD Single : A 14 ASN : amide:sc= -1.02 K(o=-1,f=-2.2!) USER MOD Single : A 21 THR OG1 : rot 104:sc= 1.3 USER MOD Single : A 28 THR OG1 : rot 102:sc= 1.31 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 101:sc= 1.23 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0.0011 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 ASN : amide:sc= -1.05 X(o=-1,f=-0.74) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -2.834 -4.072 8.282 1.00 0.00 N ATOM 2 CA THR A 1 -2.049 -4.807 7.276 1.00 0.00 C ATOM 3 C THR A 1 -2.251 -4.189 5.897 1.00 0.00 C ATOM 4 O THR A 1 -3.364 -4.166 5.373 1.00 0.00 O ATOM 5 CB THR A 1 -2.455 -6.295 7.247 1.00 0.00 C ATOM 6 OG1 THR A 1 -2.384 -6.834 8.576 1.00 0.00 O ATOM 7 CG2 THR A 1 -1.544 -7.096 6.326 1.00 0.00 C ATOM 0 H1 THR A 1 -2.702 -4.512 9.215 1.00 0.00 H new ATOM 0 H2 THR A 1 -2.514 -3.083 8.317 1.00 0.00 H new ATOM 0 H3 THR A 1 -3.841 -4.101 8.025 1.00 0.00 H new ATOM 0 HA THR A 1 -0.996 -4.739 7.548 1.00 0.00 H new ATOM 0 HB THR A 1 -3.474 -6.366 6.867 1.00 0.00 H new ATOM 0 HG1 THR A 1 -2.643 -7.779 8.560 1.00 0.00 H new ATOM 0 HG21 THR A 1 -1.854 -8.141 6.326 1.00 0.00 H new ATOM 0 HG22 THR A 1 -1.609 -6.698 5.313 1.00 0.00 H new ATOM 0 HG23 THR A 1 -0.515 -7.023 6.679 1.00 0.00 H new ATOM 17 N THR A 2 -1.185 -3.652 5.323 1.00 0.00 N ATOM 18 CA THR A 2 -1.257 -3.106 3.982 1.00 0.00 C ATOM 19 C THR A 2 -0.585 -4.054 2.996 1.00 0.00 C ATOM 20 O THR A 2 0.529 -4.524 3.227 1.00 0.00 O ATOM 21 CB THR A 2 -0.635 -1.688 3.895 1.00 0.00 C ATOM 22 OG1 THR A 2 -0.749 -1.179 2.559 1.00 0.00 O ATOM 23 CG2 THR A 2 0.827 -1.685 4.328 1.00 0.00 C ATOM 0 H THR A 2 -0.267 -3.584 5.763 1.00 0.00 H new ATOM 0 HA THR A 2 -2.310 -3.006 3.720 1.00 0.00 H new ATOM 0 HB THR A 2 -1.188 -1.044 4.579 1.00 0.00 H new ATOM 0 HG1 THR A 2 -1.565 -1.530 2.144 1.00 0.00 H new ATOM 0 HG21 THR A 2 1.227 -0.674 4.253 1.00 0.00 H new ATOM 0 HG22 THR A 2 0.902 -2.029 5.360 1.00 0.00 H new ATOM 0 HG23 THR A 2 1.399 -2.350 3.681 1.00 0.00 H new ATOM 31 N CYS A 3 -1.280 -4.353 1.913 1.00 0.00 N ATOM 32 CA CYS A 3 -0.784 -5.297 0.929 1.00 0.00 C ATOM 33 C CYS A 3 -0.599 -4.601 -0.413 1.00 0.00 C ATOM 34 O CYS A 3 -1.478 -3.861 -0.861 1.00 0.00 O ATOM 35 CB CYS A 3 -1.763 -6.468 0.796 1.00 0.00 C ATOM 36 SG CYS A 3 -2.263 -7.190 2.396 1.00 0.00 S ATOM 0 H CYS A 3 -2.192 -3.954 1.693 1.00 0.00 H new ATOM 0 HA CYS A 3 0.182 -5.683 1.255 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.653 -6.128 0.267 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.305 -7.245 0.184 1.00 0.00 H new ATOM 41 N CYS A 4 0.550 -4.815 -1.033 1.00 0.00 N ATOM 42 CA CYS A 4 0.850 -4.218 -2.318 1.00 0.00 C ATOM 43 C CYS A 4 1.834 -5.113 -3.073 1.00 0.00 C ATOM 44 O CYS A 4 2.940 -5.372 -2.598 1.00 0.00 O ATOM 45 CB CYS A 4 1.430 -2.818 -2.121 1.00 0.00 C ATOM 46 SG CYS A 4 1.297 -1.754 -3.589 1.00 0.00 S ATOM 0 H CYS A 4 1.295 -5.404 -0.660 1.00 0.00 H new ATOM 0 HA CYS A 4 -0.065 -4.127 -2.904 1.00 0.00 H new ATOM 0 HB2 CYS A 4 0.918 -2.337 -1.288 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.480 -2.906 -1.842 1.00 0.00 H new ATOM 51 N PRO A 5 1.441 -5.601 -4.256 1.00 0.00 N ATOM 52 CA PRO A 5 2.185 -6.627 -4.982 1.00 0.00 C ATOM 53 C PRO A 5 3.238 -6.074 -5.949 1.00 0.00 C ATOM 54 O PRO A 5 3.483 -6.665 -6.999 1.00 0.00 O ATOM 55 CB PRO A 5 1.070 -7.327 -5.757 1.00 0.00 C ATOM 56 CG PRO A 5 0.080 -6.250 -6.063 1.00 0.00 C ATOM 57 CD PRO A 5 0.227 -5.194 -4.991 1.00 0.00 C ATOM 0 HA PRO A 5 2.764 -7.261 -4.310 1.00 0.00 H new ATOM 0 HB2 PRO A 5 1.451 -7.785 -6.670 1.00 0.00 H new ATOM 0 HB3 PRO A 5 0.618 -8.123 -5.166 1.00 0.00 H new ATOM 0 HG2 PRO A 5 0.265 -5.826 -7.050 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -0.934 -6.650 -6.073 1.00 0.00 H new ATOM 0 HD2 PRO A 5 0.336 -4.199 -5.423 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -0.645 -5.164 -4.337 1.00 0.00 H new ATOM 65 N SER A 6 3.887 -4.975 -5.592 1.00 0.00 N ATOM 66 CA SER A 6 4.895 -4.389 -6.456 1.00 0.00 C ATOM 67 C SER A 6 5.762 -3.438 -5.663 1.00 0.00 C ATOM 68 O SER A 6 5.260 -2.697 -4.824 1.00 0.00 O ATOM 69 CB SER A 6 4.235 -3.650 -7.621 1.00 0.00 C ATOM 70 OG SER A 6 5.194 -3.018 -8.454 1.00 0.00 O ATOM 0 H SER A 6 3.733 -4.476 -4.716 1.00 0.00 H new ATOM 0 HA SER A 6 5.518 -5.187 -6.860 1.00 0.00 H new ATOM 0 HB2 SER A 6 3.647 -4.353 -8.211 1.00 0.00 H new ATOM 0 HB3 SER A 6 3.542 -2.903 -7.232 1.00 0.00 H new ATOM 0 HG SER A 6 4.737 -2.557 -9.188 1.00 0.00 H new ATOM 76 N ILE A 7 7.056 -3.457 -5.935 1.00 0.00 N ATOM 77 CA ILE A 7 7.982 -2.547 -5.278 1.00 0.00 C ATOM 78 C ILE A 7 7.812 -1.154 -5.868 1.00 0.00 C ATOM 79 O ILE A 7 8.091 -0.144 -5.221 1.00 0.00 O ATOM 80 CB ILE A 7 9.449 -3.013 -5.429 1.00 0.00 C ATOM 81 CG1 ILE A 7 9.621 -4.403 -4.815 1.00 0.00 C ATOM 82 CG2 ILE A 7 10.403 -2.022 -4.774 1.00 0.00 C ATOM 83 CD1 ILE A 7 11.033 -4.938 -4.899 1.00 0.00 C ATOM 0 H ILE A 7 7.490 -4.092 -6.605 1.00 0.00 H new ATOM 0 HA ILE A 7 7.754 -2.534 -4.212 1.00 0.00 H new ATOM 0 HB ILE A 7 9.689 -3.062 -6.491 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.318 -4.368 -3.769 1.00 0.00 H new ATOM 0 HG13 ILE A 7 8.949 -5.098 -5.318 1.00 0.00 H new ATOM 0 HG21 ILE A 7 11.429 -2.371 -4.893 1.00 0.00 H new ATOM 0 HG22 ILE A 7 10.295 -1.046 -5.247 1.00 0.00 H new ATOM 0 HG23 ILE A 7 10.169 -1.939 -3.713 1.00 0.00 H new ATOM 0 HD11 ILE A 7 11.075 -5.927 -4.443 1.00 0.00 H new ATOM 0 HD12 ILE A 7 11.334 -5.007 -5.944 1.00 0.00 H new ATOM 0 HD13 ILE A 7 11.709 -4.266 -4.370 1.00 0.00 H new ATOM 95 N VAL A 8 7.307 -1.116 -7.094 1.00 0.00 N ATOM 96 CA VAL A 8 7.051 0.144 -7.775 1.00 0.00 C ATOM 97 C VAL A 8 5.833 0.809 -7.150 1.00 0.00 C ATOM 98 O VAL A 8 5.837 2.005 -6.859 1.00 0.00 O ATOM 99 CB VAL A 8 6.815 -0.066 -9.288 1.00 0.00 C ATOM 100 CG1 VAL A 8 6.672 1.266 -10.008 1.00 0.00 C ATOM 101 CG2 VAL A 8 7.942 -0.887 -9.893 1.00 0.00 C ATOM 0 H VAL A 8 7.067 -1.945 -7.637 1.00 0.00 H new ATOM 0 HA VAL A 8 7.928 0.782 -7.662 1.00 0.00 H new ATOM 0 HB VAL A 8 5.882 -0.616 -9.413 1.00 0.00 H new ATOM 0 HG11 VAL A 8 6.507 1.089 -11.071 1.00 0.00 H new ATOM 0 HG12 VAL A 8 5.825 1.814 -9.595 1.00 0.00 H new ATOM 0 HG13 VAL A 8 7.582 1.851 -9.875 1.00 0.00 H new ATOM 0 HG21 VAL A 8 7.760 -1.025 -10.959 1.00 0.00 H new ATOM 0 HG22 VAL A 8 8.889 -0.366 -9.751 1.00 0.00 H new ATOM 0 HG23 VAL A 8 7.987 -1.860 -9.403 1.00 0.00 H new ATOM 111 N ALA A 9 4.804 0.006 -6.914 1.00 0.00 N ATOM 112 CA ALA A 9 3.604 0.472 -6.240 1.00 0.00 C ATOM 113 C ALA A 9 3.908 0.783 -4.774 1.00 0.00 C ATOM 114 O ALA A 9 3.481 1.809 -4.242 1.00 0.00 O ATOM 115 CB ALA A 9 2.503 -0.575 -6.355 1.00 0.00 C ATOM 0 H ALA A 9 4.779 -0.978 -7.182 1.00 0.00 H new ATOM 0 HA ALA A 9 3.260 1.389 -6.718 1.00 0.00 H new ATOM 0 HB1 ALA A 9 1.607 -0.218 -5.847 1.00 0.00 H new ATOM 0 HB2 ALA A 9 2.278 -0.752 -7.407 1.00 0.00 H new ATOM 0 HB3 ALA A 9 2.835 -1.505 -5.893 1.00 0.00 H new ATOM 121 N ARG A 10 4.653 -0.116 -4.132 1.00 0.00 N ATOM 122 CA ARG A 10 5.111 0.069 -2.771 1.00 0.00 C ATOM 123 C ARG A 10 5.879 1.382 -2.621 1.00 0.00 C ATOM 124 O ARG A 10 5.760 2.068 -1.605 1.00 0.00 O ATOM 125 CB ARG A 10 5.999 -1.111 -2.380 1.00 0.00 C ATOM 126 CG ARG A 10 6.271 -1.180 -0.900 1.00 0.00 C ATOM 127 CD ARG A 10 5.014 -1.570 -0.160 1.00 0.00 C ATOM 128 NE ARG A 10 5.059 -2.960 0.281 1.00 0.00 N ATOM 129 CZ ARG A 10 4.689 -3.370 1.492 1.00 0.00 C ATOM 130 NH1 ARG A 10 4.209 -2.498 2.369 1.00 0.00 N ATOM 131 NH2 ARG A 10 4.799 -4.649 1.821 1.00 0.00 N ATOM 0 H ARG A 10 4.953 -0.996 -4.551 1.00 0.00 H new ATOM 0 HA ARG A 10 4.245 0.115 -2.110 1.00 0.00 H new ATOM 0 HB2 ARG A 10 5.523 -2.038 -2.700 1.00 0.00 H new ATOM 0 HB3 ARG A 10 6.946 -1.038 -2.915 1.00 0.00 H new ATOM 0 HG2 ARG A 10 7.060 -1.905 -0.701 1.00 0.00 H new ATOM 0 HG3 ARG A 10 6.628 -0.214 -0.542 1.00 0.00 H new ATOM 0 HD2 ARG A 10 4.882 -0.918 0.703 1.00 0.00 H new ATOM 0 HD3 ARG A 10 4.149 -1.421 -0.807 1.00 0.00 H new ATOM 0 HE ARG A 10 5.395 -3.661 -0.380 1.00 0.00 H new ATOM 0 HH11 ARG A 10 4.124 -1.514 2.115 1.00 0.00 H new ATOM 0 HH12 ARG A 10 3.925 -2.812 3.297 1.00 0.00 H new ATOM 0 HH21 ARG A 10 5.167 -5.319 1.146 1.00 0.00 H new ATOM 0 HH22 ARG A 10 4.515 -4.963 2.749 1.00 0.00 H new ATOM 145 N SER A 11 6.666 1.720 -3.638 1.00 0.00 N ATOM 146 CA SER A 11 7.389 2.980 -3.662 1.00 0.00 C ATOM 147 C SER A 11 6.406 4.145 -3.624 1.00 0.00 C ATOM 148 O SER A 11 6.491 5.004 -2.748 1.00 0.00 O ATOM 149 CB SER A 11 8.274 3.055 -4.910 1.00 0.00 C ATOM 150 OG SER A 11 9.108 4.201 -4.892 1.00 0.00 O ATOM 0 H SER A 11 6.817 1.133 -4.459 1.00 0.00 H new ATOM 0 HA SER A 11 8.031 3.042 -2.783 1.00 0.00 H new ATOM 0 HB2 SER A 11 8.890 2.158 -4.974 1.00 0.00 H new ATOM 0 HB3 SER A 11 7.646 3.075 -5.801 1.00 0.00 H new ATOM 0 HG SER A 11 9.660 4.217 -5.702 1.00 0.00 H new ATOM 156 N ASN A 12 5.454 4.145 -4.554 1.00 0.00 N ATOM 157 CA ASN A 12 4.415 5.177 -4.604 1.00 0.00 C ATOM 158 C ASN A 12 3.701 5.309 -3.265 1.00 0.00 C ATOM 159 O ASN A 12 3.307 6.407 -2.862 1.00 0.00 O ATOM 160 CB ASN A 12 3.386 4.853 -5.690 1.00 0.00 C ATOM 161 CG ASN A 12 3.842 5.250 -7.075 1.00 0.00 C ATOM 162 OD1 ASN A 12 4.516 6.263 -7.257 1.00 0.00 O ATOM 163 ND2 ASN A 12 3.475 4.454 -8.063 1.00 0.00 N ATOM 0 H ASN A 12 5.379 3.440 -5.287 1.00 0.00 H new ATOM 0 HA ASN A 12 4.907 6.122 -4.836 1.00 0.00 H new ATOM 0 HB2 ASN A 12 3.176 3.784 -5.676 1.00 0.00 H new ATOM 0 HB3 ASN A 12 2.451 5.365 -5.461 1.00 0.00 H new ATOM 0 HD21 ASN A 12 3.751 4.670 -9.021 1.00 0.00 H new ATOM 0 HD22 ASN A 12 2.916 3.624 -7.868 1.00 0.00 H new ATOM 170 N PHE A 13 3.531 4.179 -2.593 1.00 0.00 N ATOM 171 CA PHE A 13 2.881 4.140 -1.294 1.00 0.00 C ATOM 172 C PHE A 13 3.673 4.936 -0.254 1.00 0.00 C ATOM 173 O PHE A 13 3.162 5.898 0.323 1.00 0.00 O ATOM 174 CB PHE A 13 2.716 2.685 -0.841 1.00 0.00 C ATOM 175 CG PHE A 13 2.058 2.536 0.500 1.00 0.00 C ATOM 176 CD1 PHE A 13 0.772 2.997 0.700 1.00 0.00 C ATOM 177 CD2 PHE A 13 2.725 1.936 1.556 1.00 0.00 C ATOM 178 CE1 PHE A 13 0.155 2.867 1.928 1.00 0.00 C ATOM 179 CE2 PHE A 13 2.116 1.802 2.790 1.00 0.00 C ATOM 180 CZ PHE A 13 0.828 2.267 2.975 1.00 0.00 C ATOM 0 H PHE A 13 3.839 3.268 -2.933 1.00 0.00 H new ATOM 0 HA PHE A 13 1.898 4.601 -1.387 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.128 2.148 -1.585 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.697 2.212 -0.808 1.00 0.00 H new ATOM 0 HD1 PHE A 13 0.241 3.466 -0.116 1.00 0.00 H new ATOM 0 HD2 PHE A 13 3.731 1.569 1.414 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -0.851 3.233 2.070 1.00 0.00 H new ATOM 0 HE2 PHE A 13 2.646 1.335 3.607 1.00 0.00 H new ATOM 0 HZ PHE A 13 0.348 2.162 3.937 1.00 0.00 H new ATOM 190 N ASN A 14 4.924 4.548 -0.036 1.00 0.00 N ATOM 191 CA ASN A 14 5.742 5.174 1.003 1.00 0.00 C ATOM 192 C ASN A 14 6.099 6.614 0.632 1.00 0.00 C ATOM 193 O ASN A 14 6.178 7.480 1.503 1.00 0.00 O ATOM 194 CB ASN A 14 7.013 4.355 1.290 1.00 0.00 C ATOM 195 CG ASN A 14 8.142 4.603 0.304 1.00 0.00 C ATOM 196 OD1 ASN A 14 8.226 3.960 -0.743 1.00 0.00 O ATOM 197 ND2 ASN A 14 9.039 5.516 0.654 1.00 0.00 N ATOM 0 H ASN A 14 5.394 3.809 -0.559 1.00 0.00 H new ATOM 0 HA ASN A 14 5.146 5.196 1.916 1.00 0.00 H new ATOM 0 HB2 ASN A 14 7.364 4.588 2.295 1.00 0.00 H new ATOM 0 HB3 ASN A 14 6.760 3.295 1.279 1.00 0.00 H new ATOM 0 HD21 ASN A 14 9.836 5.707 0.046 1.00 0.00 H new ATOM 0 HD22 ASN A 14 8.932 6.027 1.531 1.00 0.00 H new ATOM 204 N VAL A 15 6.290 6.869 -0.661 1.00 0.00 N ATOM 205 CA VAL A 15 6.586 8.219 -1.145 1.00 0.00 C ATOM 206 C VAL A 15 5.424 9.168 -0.853 1.00 0.00 C ATOM 207 O VAL A 15 5.615 10.368 -0.661 1.00 0.00 O ATOM 208 CB VAL A 15 6.887 8.227 -2.668 1.00 0.00 C ATOM 209 CG1 VAL A 15 7.008 9.646 -3.204 1.00 0.00 C ATOM 210 CG2 VAL A 15 8.161 7.455 -2.975 1.00 0.00 C ATOM 0 H VAL A 15 6.245 6.160 -1.393 1.00 0.00 H new ATOM 0 HA VAL A 15 7.474 8.561 -0.614 1.00 0.00 H new ATOM 0 HB VAL A 15 6.047 7.740 -3.164 1.00 0.00 H new ATOM 0 HG11 VAL A 15 7.219 9.614 -4.273 1.00 0.00 H new ATOM 0 HG12 VAL A 15 6.073 10.180 -3.034 1.00 0.00 H new ATOM 0 HG13 VAL A 15 7.819 10.161 -2.689 1.00 0.00 H new ATOM 0 HG21 VAL A 15 8.349 7.476 -4.048 1.00 0.00 H new ATOM 0 HG22 VAL A 15 8.999 7.913 -2.451 1.00 0.00 H new ATOM 0 HG23 VAL A 15 8.049 6.422 -2.646 1.00 0.00 H new ATOM 220 N CYS A 16 4.218 8.623 -0.798 1.00 0.00 N ATOM 221 CA CYS A 16 3.037 9.427 -0.570 1.00 0.00 C ATOM 222 C CYS A 16 2.744 9.552 0.926 1.00 0.00 C ATOM 223 O CYS A 16 2.262 10.580 1.388 1.00 0.00 O ATOM 224 CB CYS A 16 1.853 8.804 -1.311 1.00 0.00 C ATOM 225 SG CYS A 16 0.250 9.583 -0.969 1.00 0.00 S ATOM 0 H CYS A 16 4.036 7.625 -0.909 1.00 0.00 H new ATOM 0 HA CYS A 16 3.208 10.433 -0.953 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.045 8.855 -2.383 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.792 7.748 -1.048 1.00 0.00 H new ATOM 230 N ARG A 17 3.077 8.517 1.684 1.00 0.00 N ATOM 231 CA ARG A 17 2.779 8.472 3.111 1.00 0.00 C ATOM 232 C ARG A 17 3.639 9.462 3.901 1.00 0.00 C ATOM 233 O ARG A 17 3.166 10.073 4.861 1.00 0.00 O ATOM 234 CB ARG A 17 2.990 7.048 3.641 1.00 0.00 C ATOM 235 CG ARG A 17 2.546 6.855 5.082 1.00 0.00 C ATOM 236 CD ARG A 17 1.074 7.188 5.250 1.00 0.00 C ATOM 237 NE ARG A 17 0.613 7.009 6.625 1.00 0.00 N ATOM 238 CZ ARG A 17 0.421 8.015 7.477 1.00 0.00 C ATOM 239 NH1 ARG A 17 0.726 9.255 7.119 1.00 0.00 N ATOM 240 NH2 ARG A 17 -0.073 7.784 8.687 1.00 0.00 N ATOM 0 H ARG A 17 3.558 7.689 1.332 1.00 0.00 H new ATOM 0 HA ARG A 17 1.737 8.761 3.246 1.00 0.00 H new ATOM 0 HB2 ARG A 17 2.444 6.350 3.006 1.00 0.00 H new ATOM 0 HB3 ARG A 17 4.047 6.793 3.559 1.00 0.00 H new ATOM 0 HG2 ARG A 17 2.726 5.824 5.386 1.00 0.00 H new ATOM 0 HG3 ARG A 17 3.143 7.489 5.738 1.00 0.00 H new ATOM 0 HD2 ARG A 17 0.901 8.220 4.944 1.00 0.00 H new ATOM 0 HD3 ARG A 17 0.484 6.555 4.587 1.00 0.00 H new ATOM 0 HE ARG A 17 0.428 6.060 6.951 1.00 0.00 H new ATOM 0 HH11 ARG A 17 1.108 9.439 6.191 1.00 0.00 H new ATOM 0 HH12 ARG A 17 0.579 10.025 7.772 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -0.308 6.832 8.969 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -0.218 8.558 9.335 1.00 0.00 H new ATOM 254 N LEU A 18 4.889 9.627 3.477 1.00 0.00 N ATOM 255 CA LEU A 18 5.849 10.454 4.173 1.00 0.00 C ATOM 256 C LEU A 18 5.421 11.929 4.289 1.00 0.00 C ATOM 257 O LEU A 18 5.469 12.491 5.383 1.00 0.00 O ATOM 258 CB LEU A 18 7.192 10.329 3.466 1.00 0.00 C ATOM 259 CG LEU A 18 7.977 9.051 3.770 1.00 0.00 C ATOM 260 CD1 LEU A 18 9.291 9.044 3.005 1.00 0.00 C ATOM 261 CD2 LEU A 18 8.231 8.919 5.267 1.00 0.00 C ATOM 0 H LEU A 18 5.259 9.185 2.635 1.00 0.00 H new ATOM 0 HA LEU A 18 5.920 10.096 5.200 1.00 0.00 H new ATOM 0 HB2 LEU A 18 7.024 10.385 2.390 1.00 0.00 H new ATOM 0 HB3 LEU A 18 7.808 11.187 3.737 1.00 0.00 H new ATOM 0 HG LEU A 18 7.382 8.196 3.448 1.00 0.00 H new ATOM 0 HD11 LEU A 18 9.839 8.129 3.231 1.00 0.00 H new ATOM 0 HD12 LEU A 18 9.089 9.091 1.935 1.00 0.00 H new ATOM 0 HD13 LEU A 18 9.888 9.907 3.300 1.00 0.00 H new ATOM 0 HD21 LEU A 18 8.790 8.004 5.462 1.00 0.00 H new ATOM 0 HD22 LEU A 18 8.806 9.777 5.616 1.00 0.00 H new ATOM 0 HD23 LEU A 18 7.279 8.882 5.796 1.00 0.00 H new ATOM 273 N PRO A 19 4.994 12.589 3.184 1.00 0.00 N ATOM 274 CA PRO A 19 4.567 14.000 3.218 1.00 0.00 C ATOM 275 C PRO A 19 3.264 14.223 3.989 1.00 0.00 C ATOM 276 O PRO A 19 2.672 15.301 3.928 1.00 0.00 O ATOM 277 CB PRO A 19 4.373 14.367 1.739 1.00 0.00 C ATOM 278 CG PRO A 19 5.055 13.289 0.976 1.00 0.00 C ATOM 279 CD PRO A 19 4.933 12.056 1.817 1.00 0.00 C ATOM 0 HA PRO A 19 5.305 14.614 3.735 1.00 0.00 H new ATOM 0 HB2 PRO A 19 3.315 14.422 1.483 1.00 0.00 H new ATOM 0 HB3 PRO A 19 4.806 15.342 1.515 1.00 0.00 H new ATOM 0 HG2 PRO A 19 4.590 13.145 0.001 1.00 0.00 H new ATOM 0 HG3 PRO A 19 6.101 13.538 0.796 1.00 0.00 H new ATOM 0 HD2 PRO A 19 3.997 11.529 1.629 1.00 0.00 H new ATOM 0 HD3 PRO A 19 5.741 11.351 1.621 1.00 0.00 H new ATOM 287 N GLY A 20 2.822 13.212 4.718 1.00 0.00 N ATOM 288 CA GLY A 20 1.630 13.351 5.519 1.00 0.00 C ATOM 289 C GLY A 20 0.366 13.174 4.708 1.00 0.00 C ATOM 290 O GLY A 20 -0.608 13.901 4.899 1.00 0.00 O ATOM 0 H GLY A 20 3.269 12.297 4.768 1.00 0.00 H new ATOM 0 HA2 GLY A 20 1.648 12.615 6.323 1.00 0.00 H new ATOM 0 HA3 GLY A 20 1.623 14.335 5.987 1.00 0.00 H new ATOM 294 N THR A 21 0.385 12.220 3.795 1.00 0.00 N ATOM 295 CA THR A 21 -0.780 11.872 3.033 1.00 0.00 C ATOM 296 C THR A 21 -1.311 10.567 3.579 1.00 0.00 C ATOM 297 O THR A 21 -0.535 9.680 3.948 1.00 0.00 O ATOM 298 CB THR A 21 -0.457 11.689 1.543 1.00 0.00 C ATOM 299 OG1 THR A 21 0.598 12.584 1.160 1.00 0.00 O ATOM 300 CG2 THR A 21 -1.678 11.955 0.673 1.00 0.00 C ATOM 0 H THR A 21 1.213 11.670 3.568 1.00 0.00 H new ATOM 0 HA THR A 21 -1.510 12.677 3.118 1.00 0.00 H new ATOM 0 HB THR A 21 -0.145 10.655 1.394 1.00 0.00 H new ATOM 0 HG1 THR A 21 1.435 12.083 1.069 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.415 11.817 -0.376 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.474 11.261 0.942 1.00 0.00 H new ATOM 0 HG23 THR A 21 -2.020 12.978 0.829 1.00 0.00 H new ATOM 308 N PRO A 22 -2.622 10.455 3.676 1.00 0.00 N ATOM 309 CA PRO A 22 -3.273 9.260 4.158 1.00 0.00 C ATOM 310 C PRO A 22 -2.870 8.056 3.340 1.00 0.00 C ATOM 311 O PRO A 22 -3.074 8.018 2.129 1.00 0.00 O ATOM 312 CB PRO A 22 -4.771 9.544 3.992 1.00 0.00 C ATOM 313 CG PRO A 22 -4.859 10.775 3.154 1.00 0.00 C ATOM 314 CD PRO A 22 -3.561 11.504 3.337 1.00 0.00 C ATOM 0 HA PRO A 22 -3.002 9.034 5.189 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -5.277 8.707 3.512 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -5.250 9.694 4.959 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -5.018 10.521 2.106 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -5.700 11.396 3.462 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -3.265 12.028 2.428 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -3.629 12.251 4.128 1.00 0.00 H new ATOM 322 N GLU A 23 -2.253 7.101 4.003 1.00 0.00 N ATOM 323 CA GLU A 23 -1.963 5.812 3.399 1.00 0.00 C ATOM 324 C GLU A 23 -3.226 5.229 2.777 1.00 0.00 C ATOM 325 O GLU A 23 -3.162 4.506 1.790 1.00 0.00 O ATOM 326 CB GLU A 23 -1.374 4.860 4.443 1.00 0.00 C ATOM 327 CG GLU A 23 -2.198 4.754 5.716 1.00 0.00 C ATOM 328 CD GLU A 23 -1.462 4.027 6.820 1.00 0.00 C ATOM 329 OE1 GLU A 23 -0.480 4.592 7.351 1.00 0.00 O ATOM 330 OE2 GLU A 23 -1.858 2.896 7.170 1.00 0.00 O ATOM 0 H GLU A 23 -1.939 7.192 4.969 1.00 0.00 H new ATOM 0 HA GLU A 23 -1.225 5.946 2.608 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -1.277 3.868 4.002 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -0.369 5.195 4.700 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -2.464 5.754 6.058 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -3.130 4.232 5.500 1.00 0.00 H new ATOM 337 N ALA A 24 -4.376 5.577 3.351 1.00 0.00 N ATOM 338 CA ALA A 24 -5.664 5.221 2.780 1.00 0.00 C ATOM 339 C ALA A 24 -5.798 5.776 1.362 1.00 0.00 C ATOM 340 O ALA A 24 -6.263 5.080 0.456 1.00 0.00 O ATOM 341 CB ALA A 24 -6.791 5.737 3.661 1.00 0.00 C ATOM 0 H ALA A 24 -4.437 6.110 4.219 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.730 4.134 2.729 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.750 5.464 3.222 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -6.708 5.296 4.654 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.724 6.822 3.739 1.00 0.00 H new ATOM 347 N LEU A 25 -5.385 7.032 1.167 1.00 0.00 N ATOM 348 CA LEU A 25 -5.390 7.641 -0.152 1.00 0.00 C ATOM 349 C LEU A 25 -4.301 7.017 -1.021 1.00 0.00 C ATOM 350 O LEU A 25 -4.569 6.534 -2.121 1.00 0.00 O ATOM 351 CB LEU A 25 -5.164 9.150 -0.022 1.00 0.00 C ATOM 352 CG LEU A 25 -5.894 10.015 -1.048 1.00 0.00 C ATOM 353 CD1 LEU A 25 -5.721 11.486 -0.713 1.00 0.00 C ATOM 354 CD2 LEU A 25 -5.397 9.738 -2.459 1.00 0.00 C ATOM 0 H LEU A 25 -5.044 7.641 1.911 1.00 0.00 H new ATOM 0 HA LEU A 25 -6.356 7.465 -0.625 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -5.473 9.461 0.976 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -4.095 9.348 -0.101 1.00 0.00 H new ATOM 0 HG LEU A 25 -6.953 9.761 -1.007 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -6.246 12.092 -1.452 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -6.132 11.684 0.277 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -4.661 11.739 -0.723 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -5.936 10.369 -3.165 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -4.331 9.956 -2.518 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -5.568 8.690 -2.706 1.00 0.00 H new ATOM 366 N CYS A 26 -3.079 7.001 -0.497 1.00 0.00 N ATOM 367 CA CYS A 26 -1.912 6.563 -1.259 1.00 0.00 C ATOM 368 C CYS A 26 -2.048 5.112 -1.721 1.00 0.00 C ATOM 369 O CYS A 26 -1.651 4.773 -2.836 1.00 0.00 O ATOM 370 CB CYS A 26 -0.639 6.744 -0.424 1.00 0.00 C ATOM 371 SG CYS A 26 -0.547 8.352 0.429 1.00 0.00 S ATOM 0 H CYS A 26 -2.870 7.288 0.459 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.845 7.184 -2.152 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.584 5.946 0.316 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.230 6.637 -1.074 1.00 0.00 H new ATOM 376 N ALA A 27 -2.618 4.261 -0.874 1.00 0.00 N ATOM 377 CA ALA A 27 -2.821 2.857 -1.222 1.00 0.00 C ATOM 378 C ALA A 27 -3.778 2.714 -2.385 1.00 0.00 C ATOM 379 O ALA A 27 -3.433 2.194 -3.446 1.00 0.00 O ATOM 380 CB ALA A 27 -3.333 2.078 -0.018 1.00 0.00 C ATOM 0 H ALA A 27 -2.947 4.517 0.057 1.00 0.00 H new ATOM 0 HA ALA A 27 -1.858 2.445 -1.524 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -3.479 1.034 -0.295 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.606 2.140 0.792 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -4.281 2.501 0.313 1.00 0.00 H new ATOM 386 N THR A 28 -4.956 3.228 -2.171 1.00 0.00 N ATOM 387 CA THR A 28 -6.083 3.068 -3.086 1.00 0.00 C ATOM 388 C THR A 28 -5.836 3.735 -4.446 1.00 0.00 C ATOM 389 O THR A 28 -6.454 3.371 -5.450 1.00 0.00 O ATOM 390 CB THR A 28 -7.348 3.654 -2.448 1.00 0.00 C ATOM 391 OG1 THR A 28 -7.441 3.201 -1.089 1.00 0.00 O ATOM 392 CG2 THR A 28 -8.595 3.228 -3.205 1.00 0.00 C ATOM 0 H THR A 28 -5.178 3.783 -1.344 1.00 0.00 H new ATOM 0 HA THR A 28 -6.207 2.000 -3.266 1.00 0.00 H new ATOM 0 HB THR A 28 -7.281 4.741 -2.484 1.00 0.00 H new ATOM 0 HG1 THR A 28 -7.153 3.917 -0.485 1.00 0.00 H new ATOM 0 HG21 THR A 28 -9.475 3.659 -2.728 1.00 0.00 H new ATOM 0 HG22 THR A 28 -8.532 3.578 -4.235 1.00 0.00 H new ATOM 0 HG23 THR A 28 -8.673 2.141 -3.195 1.00 0.00 H new ATOM 400 N TYR A 29 -4.917 4.684 -4.476 1.00 0.00 N ATOM 401 CA TYR A 29 -4.603 5.404 -5.695 1.00 0.00 C ATOM 402 C TYR A 29 -3.597 4.611 -6.497 1.00 0.00 C ATOM 403 O TYR A 29 -3.658 4.526 -7.725 1.00 0.00 O ATOM 404 CB TYR A 29 -4.040 6.784 -5.339 1.00 0.00 C ATOM 405 CG TYR A 29 -3.063 7.336 -6.358 1.00 0.00 C ATOM 406 CD1 TYR A 29 -3.481 7.715 -7.625 1.00 0.00 C ATOM 407 CD2 TYR A 29 -1.715 7.465 -6.046 1.00 0.00 C ATOM 408 CE1 TYR A 29 -2.584 8.206 -8.556 1.00 0.00 C ATOM 409 CE2 TYR A 29 -0.813 7.956 -6.967 1.00 0.00 C ATOM 410 CZ TYR A 29 -1.250 8.324 -8.220 1.00 0.00 C ATOM 411 OH TYR A 29 -0.350 8.806 -9.142 1.00 0.00 O ATOM 0 H TYR A 29 -4.373 4.974 -3.664 1.00 0.00 H new ATOM 0 HA TYR A 29 -5.504 5.537 -6.293 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.868 7.485 -5.229 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -3.543 6.723 -4.371 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -4.524 7.625 -7.889 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -1.367 7.176 -5.065 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -2.925 8.495 -9.539 1.00 0.00 H new ATOM 0 HE2 TYR A 29 0.231 8.051 -6.707 1.00 0.00 H new ATOM 0 HH TYR A 29 0.546 8.826 -8.745 1.00 0.00 H new ATOM 421 N THR A 30 -2.686 4.016 -5.766 1.00 0.00 N ATOM 422 CA THR A 30 -1.585 3.292 -6.339 1.00 0.00 C ATOM 423 C THR A 30 -1.995 1.882 -6.764 1.00 0.00 C ATOM 424 O THR A 30 -1.645 1.424 -7.852 1.00 0.00 O ATOM 425 CB THR A 30 -0.451 3.220 -5.315 1.00 0.00 C ATOM 426 OG1 THR A 30 -0.047 4.544 -4.944 1.00 0.00 O ATOM 427 CG2 THR A 30 0.723 2.465 -5.867 1.00 0.00 C ATOM 0 H THR A 30 -2.691 4.023 -4.746 1.00 0.00 H new ATOM 0 HA THR A 30 -1.253 3.819 -7.234 1.00 0.00 H new ATOM 0 HB THR A 30 -0.816 2.691 -4.435 1.00 0.00 H new ATOM 0 HG1 THR A 30 -0.437 4.773 -4.075 1.00 0.00 H new ATOM 0 HG21 THR A 30 1.516 2.428 -5.120 1.00 0.00 H new ATOM 0 HG22 THR A 30 0.416 1.450 -6.121 1.00 0.00 H new ATOM 0 HG23 THR A 30 1.091 2.968 -6.762 1.00 0.00 H new ATOM 435 N GLY A 31 -2.745 1.202 -5.909 1.00 0.00 N ATOM 436 CA GLY A 31 -3.130 -0.168 -6.187 1.00 0.00 C ATOM 437 C GLY A 31 -2.982 -1.049 -4.967 1.00 0.00 C ATOM 438 O GLY A 31 -3.480 -2.176 -4.936 1.00 0.00 O ATOM 0 H GLY A 31 -3.095 1.575 -5.026 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -4.164 -0.193 -6.531 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -2.516 -0.562 -6.997 1.00 0.00 H new ATOM 442 N CYS A 32 -2.294 -0.533 -3.961 1.00 0.00 N ATOM 443 CA CYS A 32 -2.124 -1.242 -2.701 1.00 0.00 C ATOM 444 C CYS A 32 -3.418 -1.168 -1.897 1.00 0.00 C ATOM 445 O CYS A 32 -4.239 -0.274 -2.113 1.00 0.00 O ATOM 446 CB CYS A 32 -0.984 -0.618 -1.894 1.00 0.00 C ATOM 447 SG CYS A 32 0.432 -0.050 -2.896 1.00 0.00 S ATOM 0 H CYS A 32 -1.841 0.380 -3.993 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.881 -2.284 -2.910 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.376 0.228 -1.330 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.629 -1.348 -1.167 1.00 0.00 H new ATOM 452 N ILE A 33 -3.610 -2.092 -0.976 1.00 0.00 N ATOM 453 CA ILE A 33 -4.809 -2.082 -0.154 1.00 0.00 C ATOM 454 C ILE A 33 -4.460 -2.088 1.329 1.00 0.00 C ATOM 455 O ILE A 33 -3.335 -2.423 1.712 1.00 0.00 O ATOM 456 CB ILE A 33 -5.734 -3.284 -0.460 1.00 0.00 C ATOM 457 CG1 ILE A 33 -4.985 -4.604 -0.247 1.00 0.00 C ATOM 458 CG2 ILE A 33 -6.278 -3.195 -1.883 1.00 0.00 C ATOM 459 CD1 ILE A 33 -5.835 -5.838 -0.468 1.00 0.00 C ATOM 0 H ILE A 33 -2.960 -2.853 -0.777 1.00 0.00 H new ATOM 0 HA ILE A 33 -5.341 -1.163 -0.399 1.00 0.00 H new ATOM 0 HB ILE A 33 -6.578 -3.254 0.229 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -4.131 -4.638 -0.923 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -4.589 -4.625 0.768 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -6.926 -4.049 -2.079 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -6.848 -2.273 -1.998 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -5.449 -3.199 -2.590 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -5.232 -6.730 -0.298 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -6.675 -5.830 0.226 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -6.210 -5.843 -1.492 1.00 0.00 H new ATOM 471 N ILE A 34 -5.423 -1.703 2.154 1.00 0.00 N ATOM 472 CA ILE A 34 -5.250 -1.708 3.600 1.00 0.00 C ATOM 473 C ILE A 34 -6.393 -2.460 4.265 1.00 0.00 C ATOM 474 O ILE A 34 -7.567 -2.152 4.048 1.00 0.00 O ATOM 475 CB ILE A 34 -5.174 -0.277 4.176 1.00 0.00 C ATOM 476 CG1 ILE A 34 -4.013 0.488 3.539 1.00 0.00 C ATOM 477 CG2 ILE A 34 -5.012 -0.320 5.690 1.00 0.00 C ATOM 478 CD1 ILE A 34 -3.899 1.921 4.007 1.00 0.00 C ATOM 0 H ILE A 34 -6.340 -1.381 1.844 1.00 0.00 H new ATOM 0 HA ILE A 34 -4.305 -2.209 3.810 1.00 0.00 H new ATOM 0 HB ILE A 34 -6.104 0.241 3.943 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -3.081 -0.032 3.761 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -4.134 0.477 2.456 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -4.960 0.697 6.079 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -5.865 -0.835 6.133 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -4.095 -0.853 5.943 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.054 2.399 3.512 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -4.815 2.458 3.761 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -3.746 1.940 5.086 1.00 0.00 H new ATOM 490 N ILE A 35 -6.041 -3.449 5.064 1.00 0.00 N ATOM 491 CA ILE A 35 -7.014 -4.289 5.737 1.00 0.00 C ATOM 492 C ILE A 35 -6.615 -4.513 7.194 1.00 0.00 C ATOM 493 O ILE A 35 -5.427 -4.549 7.520 1.00 0.00 O ATOM 494 CB ILE A 35 -7.161 -5.650 5.018 1.00 0.00 C ATOM 495 CG1 ILE A 35 -5.785 -6.188 4.603 1.00 0.00 C ATOM 496 CG2 ILE A 35 -8.079 -5.516 3.811 1.00 0.00 C ATOM 497 CD1 ILE A 35 -5.839 -7.451 3.768 1.00 0.00 C ATOM 0 H ILE A 35 -5.071 -3.693 5.265 1.00 0.00 H new ATOM 0 HA ILE A 35 -7.975 -3.775 5.708 1.00 0.00 H new ATOM 0 HB ILE A 35 -7.610 -6.363 5.709 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -5.260 -5.416 4.041 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -5.198 -6.384 5.500 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -8.172 -6.482 3.316 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -9.063 -5.179 4.138 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -7.660 -4.790 3.114 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -4.826 -7.765 3.517 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -6.334 -8.240 4.334 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -6.396 -7.258 2.852 1.00 0.00 H new ATOM 509 N PRO A 36 -7.608 -4.629 8.089 1.00 0.00 N ATOM 510 CA PRO A 36 -7.375 -4.885 9.516 1.00 0.00 C ATOM 511 C PRO A 36 -6.585 -6.169 9.742 1.00 0.00 C ATOM 512 O PRO A 36 -5.529 -6.163 10.381 1.00 0.00 O ATOM 513 CB PRO A 36 -8.787 -5.020 10.100 1.00 0.00 C ATOM 514 CG PRO A 36 -9.681 -4.341 9.120 1.00 0.00 C ATOM 515 CD PRO A 36 -9.037 -4.508 7.774 1.00 0.00 C ATOM 0 HA PRO A 36 -6.787 -4.093 9.980 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -9.063 -6.067 10.225 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -8.853 -4.553 11.083 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -10.677 -4.783 9.132 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -9.798 -3.286 9.367 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -9.410 -5.392 7.258 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -9.234 -3.654 7.126 1.00 0.00 H new ATOM 523 N GLY A 37 -7.106 -7.264 9.210 1.00 0.00 N ATOM 524 CA GLY A 37 -6.420 -8.533 9.293 1.00 0.00 C ATOM 525 C GLY A 37 -6.016 -9.025 7.924 1.00 0.00 C ATOM 526 O GLY A 37 -5.565 -8.235 7.096 1.00 0.00 O ATOM 0 H GLY A 37 -7.999 -7.294 8.719 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -5.535 -8.431 9.921 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -7.067 -9.269 9.771 1.00 0.00 H new ATOM 530 N ALA A 38 -6.182 -10.325 7.694 1.00 0.00 N ATOM 531 CA ALA A 38 -5.881 -10.945 6.406 1.00 0.00 C ATOM 532 C ALA A 38 -4.407 -10.810 6.076 1.00 0.00 C ATOM 533 O ALA A 38 -3.988 -9.912 5.349 1.00 0.00 O ATOM 534 CB ALA A 38 -6.759 -10.380 5.295 1.00 0.00 C ATOM 0 H ALA A 38 -6.529 -10.979 8.396 1.00 0.00 H new ATOM 0 HA ALA A 38 -6.109 -12.008 6.484 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -6.508 -10.864 4.351 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -7.807 -10.565 5.530 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -6.591 -9.307 5.208 1.00 0.00 H new ATOM 540 N THR A 39 -3.619 -11.695 6.658 1.00 0.00 N ATOM 541 CA THR A 39 -2.191 -11.710 6.418 1.00 0.00 C ATOM 542 C THR A 39 -1.890 -12.128 4.986 1.00 0.00 C ATOM 543 O THR A 39 -1.894 -13.314 4.646 1.00 0.00 O ATOM 544 CB THR A 39 -1.470 -12.661 7.370 1.00 0.00 C ATOM 545 OG1 THR A 39 -2.038 -12.555 8.684 1.00 0.00 O ATOM 546 CG2 THR A 39 0.016 -12.343 7.433 1.00 0.00 C ATOM 0 H THR A 39 -3.947 -12.415 7.302 1.00 0.00 H new ATOM 0 HA THR A 39 -1.830 -10.696 6.591 1.00 0.00 H new ATOM 0 HB THR A 39 -1.592 -13.678 6.996 1.00 0.00 H new ATOM 0 HG1 THR A 39 -1.574 -13.168 9.291 1.00 0.00 H new ATOM 0 HG21 THR A 39 0.507 -13.034 8.118 1.00 0.00 H new ATOM 0 HG22 THR A 39 0.452 -12.445 6.439 1.00 0.00 H new ATOM 0 HG23 THR A 39 0.155 -11.322 7.787 1.00 0.00 H new ATOM 554 N CYS A 40 -1.679 -11.136 4.154 1.00 0.00 N ATOM 555 CA CYS A 40 -1.312 -11.346 2.762 1.00 0.00 C ATOM 556 C CYS A 40 0.032 -12.062 2.658 1.00 0.00 C ATOM 557 O CYS A 40 0.976 -11.729 3.379 1.00 0.00 O ATOM 558 CB CYS A 40 -1.237 -10.010 2.021 1.00 0.00 C ATOM 559 SG CYS A 40 -2.809 -9.094 1.951 1.00 0.00 S ATOM 0 H CYS A 40 -1.756 -10.154 4.419 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.080 -11.968 2.303 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -0.487 -9.383 2.504 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -0.892 -10.193 1.003 1.00 0.00 H new ATOM 564 N PRO A 41 0.122 -13.069 1.775 1.00 0.00 N ATOM 565 CA PRO A 41 1.369 -13.801 1.522 1.00 0.00 C ATOM 566 C PRO A 41 2.496 -12.901 0.998 1.00 0.00 C ATOM 567 O PRO A 41 2.298 -11.706 0.752 1.00 0.00 O ATOM 568 CB PRO A 41 0.982 -14.840 0.463 1.00 0.00 C ATOM 569 CG PRO A 41 -0.304 -14.356 -0.116 1.00 0.00 C ATOM 570 CD PRO A 41 -0.995 -13.601 0.979 1.00 0.00 C ATOM 0 HA PRO A 41 1.762 -14.236 2.441 1.00 0.00 H new ATOM 0 HB2 PRO A 41 1.751 -14.924 -0.305 1.00 0.00 H new ATOM 0 HB3 PRO A 41 0.865 -15.829 0.907 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -0.126 -13.715 -0.979 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -0.915 -15.191 -0.460 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -1.624 -12.803 0.584 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -1.639 -14.250 1.572 1.00 0.00 H new ATOM 578 N GLY A 42 3.662 -13.498 0.784 1.00 0.00 N ATOM 579 CA GLY A 42 4.861 -12.742 0.462 1.00 0.00 C ATOM 580 C GLY A 42 4.859 -12.098 -0.917 1.00 0.00 C ATOM 581 O GLY A 42 5.816 -11.412 -1.274 1.00 0.00 O ATOM 0 H GLY A 42 3.801 -14.508 0.828 1.00 0.00 H new ATOM 0 HA2 GLY A 42 4.994 -11.962 1.212 1.00 0.00 H new ATOM 0 HA3 GLY A 42 5.723 -13.405 0.536 1.00 0.00 H new ATOM 585 N ASP A 43 3.800 -12.290 -1.698 1.00 0.00 N ATOM 586 CA ASP A 43 3.734 -11.680 -3.019 1.00 0.00 C ATOM 587 C ASP A 43 2.878 -10.431 -2.952 1.00 0.00 C ATOM 588 O ASP A 43 2.844 -9.624 -3.884 1.00 0.00 O ATOM 589 CB ASP A 43 3.196 -12.663 -4.067 1.00 0.00 C ATOM 590 CG ASP A 43 1.751 -13.058 -3.834 1.00 0.00 C ATOM 591 OD1 ASP A 43 1.454 -13.641 -2.770 1.00 0.00 O ATOM 592 OD2 ASP A 43 0.916 -12.820 -4.729 1.00 0.00 O ATOM 0 H ASP A 43 2.989 -12.854 -1.444 1.00 0.00 H new ATOM 0 HA ASP A 43 4.743 -11.407 -3.330 1.00 0.00 H new ATOM 0 HB2 ASP A 43 3.288 -12.215 -5.056 1.00 0.00 H new ATOM 0 HB3 ASP A 43 3.815 -13.560 -4.065 1.00 0.00 H new ATOM 597 N TYR A 44 2.195 -10.275 -1.827 1.00 0.00 N ATOM 598 CA TYR A 44 1.437 -9.068 -1.550 1.00 0.00 C ATOM 599 C TYR A 44 2.168 -8.236 -0.506 1.00 0.00 C ATOM 600 O TYR A 44 1.940 -7.038 -0.374 1.00 0.00 O ATOM 601 CB TYR A 44 0.039 -9.404 -1.037 1.00 0.00 C ATOM 602 CG TYR A 44 -0.772 -10.285 -1.954 1.00 0.00 C ATOM 603 CD1 TYR A 44 -0.688 -10.167 -3.333 1.00 0.00 C ATOM 604 CD2 TYR A 44 -1.639 -11.227 -1.429 1.00 0.00 C ATOM 605 CE1 TYR A 44 -1.449 -10.969 -4.163 1.00 0.00 C ATOM 606 CE2 TYR A 44 -2.406 -12.028 -2.247 1.00 0.00 C ATOM 607 CZ TYR A 44 -2.310 -11.896 -3.613 1.00 0.00 C ATOM 608 OH TYR A 44 -3.079 -12.694 -4.426 1.00 0.00 O ATOM 0 H TYR A 44 2.152 -10.976 -1.088 1.00 0.00 H new ATOM 0 HA TYR A 44 1.340 -8.504 -2.478 1.00 0.00 H new ATOM 0 HB2 TYR A 44 0.130 -9.896 -0.069 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -0.506 -8.475 -0.872 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -0.018 -9.438 -3.765 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -1.716 -11.337 -0.357 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -1.370 -10.870 -5.236 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -3.079 -12.756 -1.818 1.00 0.00 H new ATOM 0 HH TYR A 44 -3.627 -13.291 -3.875 1.00 0.00 H new ATOM 618 N ALA A 45 3.043 -8.894 0.238 1.00 0.00 N ATOM 619 CA ALA A 45 3.850 -8.230 1.250 1.00 0.00 C ATOM 620 C ALA A 45 5.200 -7.844 0.661 1.00 0.00 C ATOM 621 O ALA A 45 6.225 -7.871 1.340 1.00 0.00 O ATOM 622 CB ALA A 45 4.027 -9.142 2.453 1.00 0.00 C ATOM 0 H ALA A 45 3.213 -9.897 0.159 1.00 0.00 H new ATOM 0 HA ALA A 45 3.343 -7.323 1.579 1.00 0.00 H new ATOM 0 HB1 ALA A 45 4.632 -8.638 3.206 1.00 0.00 H new ATOM 0 HB2 ALA A 45 3.051 -9.383 2.874 1.00 0.00 H new ATOM 0 HB3 ALA A 45 4.525 -10.061 2.143 1.00 0.00 H new ATOM 628 N ASN A 46 5.170 -7.459 -0.605 1.00 0.00 N ATOM 629 CA ASN A 46 6.374 -7.137 -1.352 1.00 0.00 C ATOM 630 C ASN A 46 6.798 -5.702 -1.070 1.00 0.00 C ATOM 631 O ASN A 46 6.038 -4.781 -1.419 1.00 0.00 O ATOM 632 CB ASN A 46 6.119 -7.346 -2.846 1.00 0.00 C ATOM 633 CG ASN A 46 7.360 -7.159 -3.695 1.00 0.00 C ATOM 634 OD1 ASN A 46 8.484 -7.399 -3.249 1.00 0.00 O ATOM 635 ND2 ASN A 46 7.160 -6.753 -4.939 1.00 0.00 N ATOM 636 OXT ASN A 46 7.877 -5.503 -0.473 1.00 0.00 O ATOM 0 H ASN A 46 4.309 -7.361 -1.143 1.00 0.00 H new ATOM 0 HA ASN A 46 7.183 -7.797 -1.039 1.00 0.00 H new ATOM 0 HB2 ASN A 46 5.726 -8.351 -3.004 1.00 0.00 H new ATOM 0 HB3 ASN A 46 5.351 -6.648 -3.178 1.00 0.00 H new ATOM 0 HD21 ASN A 46 7.953 -6.628 -5.568 1.00 0.00 H new ATOM 0 HD22 ASN A 46 6.213 -6.565 -5.268 1.00 0.00 H new