USER MOD reduce.3.24.130724 H: found=0, std=0, add=360, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 354 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 33 ASN : amide:sc= 0.875 K(o=2.9,f=-5!) USER MOD Set 1.2: A 35 LYS NZ :NH3+ -166:sc= 2 (180deg=1.49) USER MOD Single : A 5 THR OG1 : rot -122:sc= 0.36 USER MOD Single : A 6 ASN : amide:sc= 1.71 K(o=1.7,f=-5.6!) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 166:sc= 1.17 (180deg=0.516) USER MOD Single : A 15 LYS NZ :NH3+ -151:sc= 0.857 (180deg=-1.63!) USER MOD Single : A 16 TYR OH : rot 180:sc= 0.852 USER MOD Single : A 18 SER OG : rot 80:sc= 1.28 USER MOD Single : A 22 THR OG1 : rot 101:sc= 1.3 USER MOD Single : A 29 SER OG : rot -94:sc= 1.31 USER MOD Single : A 40 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 TYR OH : rot -102:sc= 0.574 USER MOD ----------------------------------------------------------------- ATOM 14 N ARG A 2 2.659 10.632 6.365 1.00 0.00 N ATOM 15 CA ARG A 2 3.633 9.716 5.796 1.00 0.00 C ATOM 16 C ARG A 2 3.735 8.447 6.636 1.00 0.00 C ATOM 17 O ARG A 2 3.777 8.502 7.864 1.00 0.00 O ATOM 18 CB ARG A 2 5.008 10.387 5.668 1.00 0.00 C ATOM 19 CG ARG A 2 6.098 9.455 5.154 1.00 0.00 C ATOM 20 CD ARG A 2 7.419 10.181 4.957 1.00 0.00 C ATOM 21 NE ARG A 2 7.558 10.748 3.613 1.00 0.00 N ATOM 22 CZ ARG A 2 8.596 11.489 3.221 1.00 0.00 C ATOM 23 NH1 ARG A 2 9.547 11.816 4.092 1.00 0.00 N ATOM 24 NH2 ARG A 2 8.688 11.903 1.963 1.00 0.00 N ATOM 0 HA ARG A 2 3.293 9.442 4.797 1.00 0.00 H new ATOM 0 HB2 ARG A 2 4.925 11.241 4.995 1.00 0.00 H new ATOM 0 HB3 ARG A 2 5.305 10.777 6.642 1.00 0.00 H new ATOM 0 HG2 ARG A 2 6.236 8.635 5.859 1.00 0.00 H new ATOM 0 HG3 ARG A 2 5.782 9.013 4.209 1.00 0.00 H new ATOM 0 HD2 ARG A 2 7.503 10.979 5.694 1.00 0.00 H new ATOM 0 HD3 ARG A 2 8.240 9.489 5.141 1.00 0.00 H new ATOM 0 HE ARG A 2 6.817 10.565 2.937 1.00 0.00 H new ATOM 0 HH11 ARG A 2 9.483 11.500 5.060 1.00 0.00 H new ATOM 0 HH12 ARG A 2 10.340 12.382 3.792 1.00 0.00 H new ATOM 0 HH21 ARG A 2 7.963 11.655 1.290 1.00 0.00 H new ATOM 0 HH22 ARG A 2 9.484 12.469 1.669 1.00 0.00 H new ATOM 37 N ILE A 3 3.772 7.312 5.955 1.00 0.00 N ATOM 38 CA ILE A 3 3.868 6.013 6.601 1.00 0.00 C ATOM 39 C ILE A 3 4.727 5.078 5.759 1.00 0.00 C ATOM 40 O ILE A 3 4.614 5.048 4.535 1.00 0.00 O ATOM 41 CB ILE A 3 2.471 5.387 6.833 1.00 0.00 C ATOM 42 CG1 ILE A 3 2.596 3.945 7.341 1.00 0.00 C ATOM 43 CG2 ILE A 3 1.632 5.439 5.560 1.00 0.00 C ATOM 44 CD1 ILE A 3 1.267 3.292 7.662 1.00 0.00 C ATOM 0 H ILE A 3 3.736 7.266 4.937 1.00 0.00 H new ATOM 0 HA ILE A 3 4.334 6.156 7.576 1.00 0.00 H new ATOM 0 HB ILE A 3 1.963 5.974 7.598 1.00 0.00 H new ATOM 0 HG12 ILE A 3 3.111 3.348 6.588 1.00 0.00 H new ATOM 0 HG13 ILE A 3 3.219 3.937 8.235 1.00 0.00 H new ATOM 0 HG21 ILE A 3 0.656 4.993 5.749 1.00 0.00 H new ATOM 0 HG22 ILE A 3 1.504 6.476 5.251 1.00 0.00 H new ATOM 0 HG23 ILE A 3 2.137 4.885 4.769 1.00 0.00 H new ATOM 0 HD11 ILE A 3 1.437 2.275 8.015 1.00 0.00 H new ATOM 0 HD12 ILE A 3 0.758 3.865 8.437 1.00 0.00 H new ATOM 0 HD13 ILE A 3 0.648 3.266 6.765 1.00 0.00 H new ATOM 56 N ALA A 4 5.594 4.333 6.422 1.00 0.00 N ATOM 57 CA ALA A 4 6.485 3.407 5.739 1.00 0.00 C ATOM 58 C ALA A 4 5.833 2.039 5.582 1.00 0.00 C ATOM 59 O ALA A 4 5.346 1.460 6.553 1.00 0.00 O ATOM 60 CB ALA A 4 7.799 3.288 6.497 1.00 0.00 C ATOM 0 H ALA A 4 5.701 4.350 7.436 1.00 0.00 H new ATOM 0 HA ALA A 4 6.689 3.799 4.742 1.00 0.00 H new ATOM 0 HB1 ALA A 4 8.458 2.593 5.977 1.00 0.00 H new ATOM 0 HB2 ALA A 4 8.276 4.266 6.554 1.00 0.00 H new ATOM 0 HB3 ALA A 4 7.606 2.920 7.505 1.00 0.00 H new ATOM 66 N THR A 5 5.826 1.537 4.353 1.00 0.00 N ATOM 67 CA THR A 5 5.236 0.242 4.043 1.00 0.00 C ATOM 68 C THR A 5 5.424 -0.060 2.554 1.00 0.00 C ATOM 69 O THR A 5 6.295 0.522 1.909 1.00 0.00 O ATOM 70 CB THR A 5 3.729 0.212 4.431 1.00 0.00 C ATOM 71 OG1 THR A 5 3.178 -1.100 4.246 1.00 0.00 O ATOM 72 CG2 THR A 5 2.926 1.223 3.626 1.00 0.00 C ATOM 0 H THR A 5 6.228 2.015 3.546 1.00 0.00 H new ATOM 0 HA THR A 5 5.740 -0.528 4.627 1.00 0.00 H new ATOM 0 HB THR A 5 3.663 0.480 5.486 1.00 0.00 H new ATOM 0 HG1 THR A 5 2.422 -1.053 3.624 1.00 0.00 H new ATOM 0 HG21 THR A 5 1.878 1.175 3.923 1.00 0.00 H new ATOM 0 HG22 THR A 5 3.310 2.225 3.814 1.00 0.00 H new ATOM 0 HG23 THR A 5 3.013 0.994 2.564 1.00 0.00 H new ATOM 80 N ASN A 6 4.607 -0.948 2.020 1.00 0.00 N ATOM 81 CA ASN A 6 4.667 -1.315 0.611 1.00 0.00 C ATOM 82 C ASN A 6 3.311 -1.838 0.148 1.00 0.00 C ATOM 83 O ASN A 6 2.332 -1.753 0.887 1.00 0.00 O ATOM 84 CB ASN A 6 5.781 -2.344 0.343 1.00 0.00 C ATOM 85 CG ASN A 6 5.698 -3.580 1.223 1.00 0.00 C ATOM 86 OD1 ASN A 6 4.729 -4.337 1.171 1.00 0.00 O ATOM 87 ND2 ASN A 6 6.728 -3.798 2.031 1.00 0.00 N ATOM 0 H ASN A 6 3.883 -1.437 2.547 1.00 0.00 H new ATOM 0 HA ASN A 6 4.910 -0.422 0.035 1.00 0.00 H new ATOM 0 HB2 ASN A 6 5.737 -2.650 -0.702 1.00 0.00 H new ATOM 0 HB3 ASN A 6 6.749 -1.866 0.494 1.00 0.00 H new ATOM 0 HD21 ASN A 6 6.735 -4.617 2.639 1.00 0.00 H new ATOM 0 HD22 ASN A 6 7.513 -3.146 2.044 1.00 0.00 H new ATOM 94 N CYS A 7 3.248 -2.337 -1.078 1.00 0.00 N ATOM 95 CA CYS A 7 1.997 -2.831 -1.652 1.00 0.00 C ATOM 96 C CYS A 7 1.425 -4.021 -0.872 1.00 0.00 C ATOM 97 O CYS A 7 0.246 -4.027 -0.516 1.00 0.00 O ATOM 98 CB CYS A 7 2.218 -3.220 -3.117 1.00 0.00 C ATOM 99 SG CYS A 7 3.184 -2.001 -4.077 1.00 0.00 S ATOM 0 H CYS A 7 4.052 -2.412 -1.701 1.00 0.00 H new ATOM 0 HA CYS A 7 1.267 -2.024 -1.588 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.729 -4.182 -3.153 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.248 -3.357 -3.595 1.00 0.00 H new ATOM 104 N CYS A 8 2.254 -5.032 -0.629 1.00 0.00 N ATOM 105 CA CYS A 8 1.820 -6.238 0.081 1.00 0.00 C ATOM 106 C CYS A 8 1.435 -5.933 1.527 1.00 0.00 C ATOM 107 O CYS A 8 0.376 -6.348 1.997 1.00 0.00 O ATOM 108 CB CYS A 8 2.931 -7.293 0.042 1.00 0.00 C ATOM 109 SG CYS A 8 2.437 -8.963 0.602 1.00 0.00 S ATOM 0 H CYS A 8 3.234 -5.043 -0.913 1.00 0.00 H new ATOM 0 HA CYS A 8 0.934 -6.624 -0.423 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.306 -7.365 -0.979 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.759 -6.949 0.662 1.00 0.00 H new ATOM 114 N ALA A 9 2.304 -5.212 2.228 1.00 0.00 N ATOM 115 CA ALA A 9 2.064 -4.859 3.624 1.00 0.00 C ATOM 116 C ALA A 9 0.911 -3.869 3.757 1.00 0.00 C ATOM 117 O ALA A 9 0.301 -3.751 4.820 1.00 0.00 O ATOM 118 CB ALA A 9 3.330 -4.296 4.251 1.00 0.00 C ATOM 0 H ALA A 9 3.184 -4.859 1.851 1.00 0.00 H new ATOM 0 HA ALA A 9 1.782 -5.767 4.158 1.00 0.00 H new ATOM 0 HB1 ALA A 9 3.136 -4.037 5.292 1.00 0.00 H new ATOM 0 HB2 ALA A 9 4.122 -5.043 4.204 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.640 -3.404 3.707 1.00 0.00 H new ATOM 124 N GLY A 10 0.628 -3.161 2.674 1.00 0.00 N ATOM 125 CA GLY A 10 -0.444 -2.190 2.672 1.00 0.00 C ATOM 126 C GLY A 10 -1.800 -2.828 2.885 1.00 0.00 C ATOM 127 O GLY A 10 -2.049 -3.944 2.424 1.00 0.00 O ATOM 0 H GLY A 10 1.128 -3.244 1.789 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.265 -1.453 3.455 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.443 -1.653 1.723 1.00 0.00 H new ATOM 131 N THR A 11 -2.675 -2.124 3.582 1.00 0.00 N ATOM 132 CA THR A 11 -4.011 -2.621 3.857 1.00 0.00 C ATOM 133 C THR A 11 -4.821 -2.738 2.567 1.00 0.00 C ATOM 134 O THR A 11 -4.933 -1.773 1.804 1.00 0.00 O ATOM 135 CB THR A 11 -4.740 -1.697 4.846 1.00 0.00 C ATOM 136 OG1 THR A 11 -3.882 -1.425 5.961 1.00 0.00 O ATOM 137 CG2 THR A 11 -6.033 -2.333 5.339 1.00 0.00 C ATOM 0 H THR A 11 -2.482 -1.201 3.970 1.00 0.00 H new ATOM 0 HA THR A 11 -3.915 -3.611 4.303 1.00 0.00 H new ATOM 0 HB THR A 11 -4.991 -0.769 4.333 1.00 0.00 H new ATOM 0 HG1 THR A 11 -4.344 -0.835 6.593 1.00 0.00 H new ATOM 0 HG21 THR A 11 -6.528 -1.658 6.037 1.00 0.00 H new ATOM 0 HG22 THR A 11 -6.691 -2.524 4.491 1.00 0.00 H new ATOM 0 HG23 THR A 11 -5.807 -3.273 5.842 1.00 0.00 H new ATOM 145 N LYS A 12 -5.367 -3.928 2.330 1.00 0.00 N ATOM 146 CA LYS A 12 -6.160 -4.197 1.138 1.00 0.00 C ATOM 147 C LYS A 12 -7.287 -3.182 0.993 1.00 0.00 C ATOM 148 O LYS A 12 -8.008 -2.900 1.949 1.00 0.00 O ATOM 149 CB LYS A 12 -6.738 -5.614 1.200 1.00 0.00 C ATOM 150 CG LYS A 12 -7.576 -5.984 -0.013 1.00 0.00 C ATOM 151 CD LYS A 12 -8.229 -7.343 0.157 1.00 0.00 C ATOM 152 CE LYS A 12 -9.123 -7.681 -1.023 1.00 0.00 C ATOM 153 NZ LYS A 12 -9.787 -8.999 -0.855 1.00 0.00 N ATOM 0 H LYS A 12 -5.272 -4.728 2.956 1.00 0.00 H new ATOM 0 HA LYS A 12 -5.508 -4.112 0.269 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -5.919 -6.327 1.297 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -7.351 -5.708 2.097 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -8.344 -5.227 -0.171 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -6.947 -5.990 -0.903 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -7.459 -8.107 0.263 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -8.817 -7.354 1.075 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -9.880 -6.905 -1.139 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -8.530 -7.687 -1.938 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -10.558 -9.090 -1.547 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -9.093 -9.759 -1.007 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -10.176 -9.072 0.107 1.00 0.00 H new ATOM 166 N GLY A 13 -7.419 -2.629 -0.202 1.00 0.00 N ATOM 167 CA GLY A 13 -8.447 -1.640 -0.451 1.00 0.00 C ATOM 168 C GLY A 13 -7.900 -0.231 -0.373 1.00 0.00 C ATOM 169 O GLY A 13 -8.243 0.624 -1.190 1.00 0.00 O ATOM 0 H GLY A 13 -6.831 -2.848 -1.006 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -8.882 -1.807 -1.436 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -9.250 -1.759 0.276 1.00 0.00 H new ATOM 173 N CYS A 14 -7.035 0.010 0.603 1.00 0.00 N ATOM 174 CA CYS A 14 -6.428 1.318 0.769 1.00 0.00 C ATOM 175 C CYS A 14 -5.381 1.535 -0.313 1.00 0.00 C ATOM 176 O CYS A 14 -4.460 0.733 -0.464 1.00 0.00 O ATOM 177 CB CYS A 14 -5.790 1.440 2.155 1.00 0.00 C ATOM 178 SG CYS A 14 -6.930 1.082 3.533 1.00 0.00 S ATOM 0 H CYS A 14 -6.740 -0.684 1.290 1.00 0.00 H new ATOM 0 HA CYS A 14 -7.201 2.082 0.679 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -4.941 0.759 2.214 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -5.398 2.450 2.275 1.00 0.00 H new ATOM 183 N LYS A 15 -5.527 2.609 -1.072 1.00 0.00 N ATOM 184 CA LYS A 15 -4.592 2.912 -2.143 1.00 0.00 C ATOM 185 C LYS A 15 -3.450 3.770 -1.617 1.00 0.00 C ATOM 186 O LYS A 15 -3.679 4.837 -1.051 1.00 0.00 O ATOM 187 CB LYS A 15 -5.314 3.624 -3.289 1.00 0.00 C ATOM 188 CG LYS A 15 -6.491 2.839 -3.849 1.00 0.00 C ATOM 189 CD LYS A 15 -7.161 3.579 -4.997 1.00 0.00 C ATOM 190 CE LYS A 15 -8.412 2.857 -5.482 1.00 0.00 C ATOM 191 NZ LYS A 15 -8.106 1.531 -6.083 1.00 0.00 N ATOM 0 H LYS A 15 -6.283 3.285 -0.966 1.00 0.00 H new ATOM 0 HA LYS A 15 -4.177 1.978 -2.522 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -5.669 4.593 -2.938 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -4.602 3.817 -4.092 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -6.148 1.864 -4.195 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -7.218 2.658 -3.058 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -7.425 4.587 -4.675 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -6.457 3.682 -5.823 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -9.098 2.724 -4.646 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -8.923 3.477 -6.218 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -8.822 1.302 -6.802 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -7.166 1.560 -6.527 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -8.116 0.803 -5.341 1.00 0.00 H new ATOM 204 N TYR A 16 -2.225 3.301 -1.793 1.00 0.00 N ATOM 205 CA TYR A 16 -1.062 4.037 -1.323 1.00 0.00 C ATOM 206 C TYR A 16 -0.450 4.857 -2.450 1.00 0.00 C ATOM 207 O TYR A 16 -0.286 4.377 -3.576 1.00 0.00 O ATOM 208 CB TYR A 16 -0.025 3.091 -0.705 1.00 0.00 C ATOM 209 CG TYR A 16 -0.511 2.404 0.555 1.00 0.00 C ATOM 210 CD1 TYR A 16 -1.487 1.416 0.504 1.00 0.00 C ATOM 211 CD2 TYR A 16 -0.003 2.755 1.800 1.00 0.00 C ATOM 212 CE1 TYR A 16 -1.943 0.801 1.654 1.00 0.00 C ATOM 213 CE2 TYR A 16 -0.452 2.141 2.954 1.00 0.00 C ATOM 214 CZ TYR A 16 -1.422 1.166 2.875 1.00 0.00 C ATOM 215 OH TYR A 16 -1.872 0.551 4.022 1.00 0.00 O ATOM 0 H TYR A 16 -2.011 2.418 -2.256 1.00 0.00 H new ATOM 0 HA TYR A 16 -1.390 4.726 -0.544 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.249 2.334 -1.440 1.00 0.00 H new ATOM 0 HB3 TYR A 16 0.879 3.655 -0.476 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -1.896 1.124 -0.452 1.00 0.00 H new ATOM 0 HD2 TYR A 16 0.756 3.521 1.867 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -2.705 0.037 1.595 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -0.044 2.424 3.913 1.00 0.00 H new ATOM 0 HH TYR A 16 -1.403 0.922 4.798 1.00 0.00 H new ATOM 225 N PHE A 17 -0.125 6.101 -2.137 1.00 0.00 N ATOM 226 CA PHE A 17 0.462 7.016 -3.103 1.00 0.00 C ATOM 227 C PHE A 17 1.753 7.602 -2.551 1.00 0.00 C ATOM 228 O PHE A 17 2.029 7.521 -1.346 1.00 0.00 O ATOM 229 CB PHE A 17 -0.478 8.194 -3.420 1.00 0.00 C ATOM 230 CG PHE A 17 -1.883 7.845 -3.845 1.00 0.00 C ATOM 231 CD1 PHE A 17 -2.770 7.238 -2.970 1.00 0.00 C ATOM 232 CD2 PHE A 17 -2.324 8.167 -5.118 1.00 0.00 C ATOM 233 CE1 PHE A 17 -4.064 6.951 -3.360 1.00 0.00 C ATOM 234 CE2 PHE A 17 -3.619 7.885 -5.511 1.00 0.00 C ATOM 235 CZ PHE A 17 -4.490 7.275 -4.632 1.00 0.00 C ATOM 0 H PHE A 17 -0.260 6.504 -1.210 1.00 0.00 H new ATOM 0 HA PHE A 17 0.645 6.440 -4.010 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -0.538 8.829 -2.536 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.022 8.790 -4.210 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.446 6.986 -1.971 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -1.648 8.644 -5.812 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -4.742 6.473 -2.669 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -3.949 8.142 -6.507 1.00 0.00 H new ATOM 0 HZ PHE A 17 -5.501 7.052 -4.938 1.00 0.00 H new ATOM 245 N SER A 18 2.516 8.235 -3.421 1.00 0.00 N ATOM 246 CA SER A 18 3.737 8.888 -3.013 1.00 0.00 C ATOM 247 C SER A 18 3.444 10.343 -2.690 1.00 0.00 C ATOM 248 O SER A 18 2.449 10.906 -3.157 1.00 0.00 O ATOM 249 CB SER A 18 4.813 8.769 -4.088 1.00 0.00 C ATOM 250 OG SER A 18 4.239 8.650 -5.375 1.00 0.00 O ATOM 0 H SER A 18 2.308 8.309 -4.417 1.00 0.00 H new ATOM 0 HA SER A 18 4.121 8.395 -2.120 1.00 0.00 H new ATOM 0 HB2 SER A 18 5.461 9.645 -4.056 1.00 0.00 H new ATOM 0 HB3 SER A 18 5.440 7.901 -3.885 1.00 0.00 H new ATOM 0 HG SER A 18 3.975 9.537 -5.699 1.00 0.00 H new ATOM 256 N ASP A 19 4.296 10.935 -1.876 1.00 0.00 N ATOM 257 CA ASP A 19 4.138 12.327 -1.459 1.00 0.00 C ATOM 258 C ASP A 19 4.172 13.270 -2.644 1.00 0.00 C ATOM 259 O ASP A 19 3.594 14.356 -2.602 1.00 0.00 O ATOM 260 CB ASP A 19 5.206 12.709 -0.439 1.00 0.00 C ATOM 261 CG ASP A 19 6.598 12.242 -0.810 1.00 0.00 C ATOM 262 OD1 ASP A 19 7.131 12.682 -1.843 1.00 0.00 O ATOM 263 OD2 ASP A 19 7.158 11.421 -0.051 1.00 0.00 O ATOM 0 H ASP A 19 5.116 10.473 -1.483 1.00 0.00 H new ATOM 0 HA ASP A 19 3.159 12.421 -0.989 1.00 0.00 H new ATOM 0 HB2 ASP A 19 5.215 13.793 -0.324 1.00 0.00 H new ATOM 0 HB3 ASP A 19 4.937 12.288 0.530 1.00 0.00 H new ATOM 268 N ASP A 20 4.843 12.841 -3.695 1.00 0.00 N ATOM 269 CA ASP A 20 4.953 13.638 -4.917 1.00 0.00 C ATOM 270 C ASP A 20 3.565 13.886 -5.521 1.00 0.00 C ATOM 271 O ASP A 20 3.306 14.948 -6.091 1.00 0.00 O ATOM 272 CB ASP A 20 5.873 12.956 -5.942 1.00 0.00 C ATOM 273 CG ASP A 20 5.160 11.918 -6.789 1.00 0.00 C ATOM 274 OD1 ASP A 20 4.535 11.004 -6.216 1.00 0.00 O ATOM 275 OD2 ASP A 20 5.224 12.011 -8.028 1.00 0.00 O ATOM 0 H ASP A 20 5.324 11.943 -3.734 1.00 0.00 H new ATOM 0 HA ASP A 20 5.396 14.599 -4.655 1.00 0.00 H new ATOM 0 HB2 ASP A 20 6.304 13.715 -6.595 1.00 0.00 H new ATOM 0 HB3 ASP A 20 6.701 12.480 -5.417 1.00 0.00 H new ATOM 280 N GLY A 21 2.675 12.904 -5.382 1.00 0.00 N ATOM 281 CA GLY A 21 1.329 13.036 -5.905 1.00 0.00 C ATOM 282 C GLY A 21 0.945 11.903 -6.838 1.00 0.00 C ATOM 283 O GLY A 21 -0.196 11.826 -7.297 1.00 0.00 O ATOM 0 H GLY A 21 2.866 12.018 -4.915 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.624 13.071 -5.075 1.00 0.00 H new ATOM 0 HA3 GLY A 21 1.243 13.983 -6.437 1.00 0.00 H new ATOM 287 N THR A 22 1.895 11.029 -7.131 1.00 0.00 N ATOM 288 CA THR A 22 1.652 9.910 -8.027 1.00 0.00 C ATOM 289 C THR A 22 1.145 8.678 -7.270 1.00 0.00 C ATOM 290 O THR A 22 1.531 8.427 -6.127 1.00 0.00 O ATOM 291 CB THR A 22 2.936 9.552 -8.805 1.00 0.00 C ATOM 292 OG1 THR A 22 3.446 10.721 -9.461 1.00 0.00 O ATOM 293 CG2 THR A 22 2.675 8.471 -9.845 1.00 0.00 C ATOM 0 H THR A 22 2.844 11.074 -6.760 1.00 0.00 H new ATOM 0 HA THR A 22 0.878 10.219 -8.729 1.00 0.00 H new ATOM 0 HB THR A 22 3.665 9.173 -8.089 1.00 0.00 H new ATOM 0 HG1 THR A 22 4.190 11.089 -8.941 1.00 0.00 H new ATOM 0 HG21 THR A 22 3.601 8.244 -10.374 1.00 0.00 H new ATOM 0 HG22 THR A 22 2.309 7.571 -9.351 1.00 0.00 H new ATOM 0 HG23 THR A 22 1.928 8.823 -10.556 1.00 0.00 H new ATOM 301 N PHE A 23 0.282 7.908 -7.924 1.00 0.00 N ATOM 302 CA PHE A 23 -0.264 6.694 -7.335 1.00 0.00 C ATOM 303 C PHE A 23 0.781 5.590 -7.383 1.00 0.00 C ATOM 304 O PHE A 23 1.392 5.353 -8.425 1.00 0.00 O ATOM 305 CB PHE A 23 -1.531 6.256 -8.082 1.00 0.00 C ATOM 306 CG PHE A 23 -2.113 4.955 -7.593 1.00 0.00 C ATOM 307 CD1 PHE A 23 -2.327 4.737 -6.241 1.00 0.00 C ATOM 308 CD2 PHE A 23 -2.444 3.951 -8.489 1.00 0.00 C ATOM 309 CE1 PHE A 23 -2.860 3.544 -5.792 1.00 0.00 C ATOM 310 CE2 PHE A 23 -2.978 2.755 -8.044 1.00 0.00 C ATOM 311 CZ PHE A 23 -3.185 2.552 -6.695 1.00 0.00 C ATOM 0 H PHE A 23 -0.055 8.106 -8.866 1.00 0.00 H new ATOM 0 HA PHE A 23 -0.530 6.893 -6.297 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -2.285 7.038 -7.987 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -1.301 6.163 -9.143 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -2.074 5.509 -5.530 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -2.283 4.104 -9.546 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -3.022 3.388 -4.736 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -3.233 1.980 -8.752 1.00 0.00 H new ATOM 0 HZ PHE A 23 -3.601 1.618 -6.346 1.00 0.00 H new ATOM 321 N VAL A 24 0.995 4.925 -6.260 1.00 0.00 N ATOM 322 CA VAL A 24 1.981 3.863 -6.199 1.00 0.00 C ATOM 323 C VAL A 24 1.339 2.483 -6.323 1.00 0.00 C ATOM 324 O VAL A 24 1.555 1.779 -7.310 1.00 0.00 O ATOM 325 CB VAL A 24 2.793 3.930 -4.894 1.00 0.00 C ATOM 326 CG1 VAL A 24 3.788 2.787 -4.827 1.00 0.00 C ATOM 327 CG2 VAL A 24 3.510 5.264 -4.778 1.00 0.00 C ATOM 0 H VAL A 24 0.502 5.101 -5.384 1.00 0.00 H new ATOM 0 HA VAL A 24 2.650 4.013 -7.046 1.00 0.00 H new ATOM 0 HB VAL A 24 2.102 3.837 -4.056 1.00 0.00 H new ATOM 0 HG11 VAL A 24 4.353 2.851 -3.897 1.00 0.00 H new ATOM 0 HG12 VAL A 24 3.254 1.837 -4.863 1.00 0.00 H new ATOM 0 HG13 VAL A 24 4.473 2.850 -5.673 1.00 0.00 H new ATOM 0 HG21 VAL A 24 4.079 5.292 -3.849 1.00 0.00 H new ATOM 0 HG22 VAL A 24 4.188 5.387 -5.622 1.00 0.00 H new ATOM 0 HG23 VAL A 24 2.778 6.072 -4.780 1.00 0.00 H new ATOM 337 N CYS A 25 0.564 2.097 -5.316 1.00 0.00 N ATOM 338 CA CYS A 25 -0.091 0.795 -5.306 1.00 0.00 C ATOM 339 C CYS A 25 -0.974 0.655 -4.078 1.00 0.00 C ATOM 340 O CYS A 25 -0.630 1.132 -2.998 1.00 0.00 O ATOM 341 CB CYS A 25 0.948 -0.336 -5.312 1.00 0.00 C ATOM 342 SG CYS A 25 2.124 -0.277 -3.915 1.00 0.00 S ATOM 0 H CYS A 25 0.374 2.669 -4.494 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.704 0.722 -6.204 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.427 -1.293 -5.294 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.508 -0.295 -6.246 1.00 0.00 H new ATOM 347 N GLU A 26 -2.101 -0.010 -4.240 1.00 0.00 N ATOM 348 CA GLU A 26 -3.012 -0.234 -3.134 1.00 0.00 C ATOM 349 C GLU A 26 -2.671 -1.550 -2.452 1.00 0.00 C ATOM 350 O GLU A 26 -1.951 -2.373 -3.021 1.00 0.00 O ATOM 351 CB GLU A 26 -4.462 -0.208 -3.612 1.00 0.00 C ATOM 352 CG GLU A 26 -4.688 -0.881 -4.953 1.00 0.00 C ATOM 353 CD GLU A 26 -5.962 -0.402 -5.609 1.00 0.00 C ATOM 354 OE1 GLU A 26 -7.052 -0.620 -5.039 1.00 0.00 O ATOM 355 OE2 GLU A 26 -5.881 0.246 -6.675 1.00 0.00 O ATOM 0 H GLU A 26 -2.408 -0.405 -5.129 1.00 0.00 H new ATOM 0 HA GLU A 26 -2.899 0.570 -2.407 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -5.088 -0.695 -2.864 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -4.792 0.829 -3.678 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -3.842 -0.678 -5.609 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -4.733 -1.961 -4.815 1.00 0.00 H new ATOM 362 N GLY A 27 -3.159 -1.730 -1.231 1.00 0.00 N ATOM 363 CA GLY A 27 -2.871 -2.942 -0.486 1.00 0.00 C ATOM 364 C GLY A 27 -3.288 -4.201 -1.220 1.00 0.00 C ATOM 365 O GLY A 27 -4.473 -4.415 -1.485 1.00 0.00 O ATOM 0 H GLY A 27 -3.750 -1.058 -0.742 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -1.802 -2.988 -0.276 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -3.383 -2.902 0.475 1.00 0.00 H new ATOM 369 N GLU A 28 -2.307 -5.032 -1.544 1.00 0.00 N ATOM 370 CA GLU A 28 -2.549 -6.281 -2.253 1.00 0.00 C ATOM 371 C GLU A 28 -2.584 -7.453 -1.275 1.00 0.00 C ATOM 372 O GLU A 28 -2.335 -8.605 -1.645 1.00 0.00 O ATOM 373 CB GLU A 28 -1.460 -6.497 -3.309 1.00 0.00 C ATOM 374 CG GLU A 28 -0.060 -6.563 -2.720 1.00 0.00 C ATOM 375 CD GLU A 28 1.037 -6.470 -3.763 1.00 0.00 C ATOM 376 OE1 GLU A 28 0.718 -6.402 -4.966 1.00 0.00 O ATOM 377 OE2 GLU A 28 2.226 -6.450 -3.366 1.00 0.00 O ATOM 0 H GLU A 28 -1.326 -4.861 -1.324 1.00 0.00 H new ATOM 0 HA GLU A 28 -3.517 -6.223 -2.750 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -1.664 -7.422 -3.848 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -1.503 -5.687 -4.037 1.00 0.00 H new ATOM 0 HG2 GLU A 28 0.062 -5.753 -2.001 1.00 0.00 H new ATOM 0 HG3 GLU A 28 0.051 -7.497 -2.169 1.00 0.00 H new ATOM 384 N SER A 29 -2.903 -7.152 -0.025 1.00 0.00 N ATOM 385 CA SER A 29 -2.979 -8.161 1.021 1.00 0.00 C ATOM 386 C SER A 29 -4.270 -8.975 0.917 1.00 0.00 C ATOM 387 O SER A 29 -5.041 -9.083 1.872 1.00 0.00 O ATOM 388 CB SER A 29 -2.855 -7.489 2.391 1.00 0.00 C ATOM 389 OG SER A 29 -3.491 -6.220 2.391 1.00 0.00 O ATOM 0 H SER A 29 -3.116 -6.206 0.292 1.00 0.00 H new ATOM 0 HA SER A 29 -2.152 -8.860 0.895 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.303 -8.125 3.155 1.00 0.00 H new ATOM 0 HB3 SER A 29 -1.803 -7.373 2.650 1.00 0.00 H new ATOM 0 HG SER A 29 -2.833 -5.524 2.182 1.00 0.00 H new ATOM 395 N ASP A 30 -4.493 -9.547 -0.258 1.00 0.00 N ATOM 396 CA ASP A 30 -5.674 -10.360 -0.516 1.00 0.00 C ATOM 397 C ASP A 30 -5.531 -11.713 0.180 1.00 0.00 C ATOM 398 O ASP A 30 -4.605 -12.477 -0.117 1.00 0.00 O ATOM 399 CB ASP A 30 -5.861 -10.536 -2.028 1.00 0.00 C ATOM 400 CG ASP A 30 -7.176 -11.196 -2.396 1.00 0.00 C ATOM 401 OD1 ASP A 30 -8.232 -10.752 -1.895 1.00 0.00 O ATOM 402 OD2 ASP A 30 -7.162 -12.135 -3.216 1.00 0.00 O ATOM 0 H ASP A 30 -3.864 -9.461 -1.056 1.00 0.00 H new ATOM 0 HA ASP A 30 -6.557 -9.861 -0.117 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -5.805 -9.560 -2.510 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -5.039 -11.134 -2.422 1.00 0.00 H new ATOM 407 N PRO A 31 -6.427 -12.016 1.138 1.00 0.00 N ATOM 408 CA PRO A 31 -6.392 -13.268 1.914 1.00 0.00 C ATOM 409 C PRO A 31 -6.897 -14.486 1.140 1.00 0.00 C ATOM 410 O PRO A 31 -7.467 -15.409 1.715 1.00 0.00 O ATOM 411 CB PRO A 31 -7.316 -12.965 3.094 1.00 0.00 C ATOM 412 CG PRO A 31 -8.291 -11.976 2.560 1.00 0.00 C ATOM 413 CD PRO A 31 -7.535 -11.139 1.564 1.00 0.00 C ATOM 0 HA PRO A 31 -5.372 -13.535 2.192 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -7.818 -13.866 3.447 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -6.760 -12.558 3.939 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -9.135 -12.478 2.086 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -8.696 -11.357 3.361 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -8.165 -10.852 0.722 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -7.166 -10.217 2.014 1.00 0.00 H new ATOM 421 N ARG A 32 -6.668 -14.482 -0.161 1.00 0.00 N ATOM 422 CA ARG A 32 -7.079 -15.580 -1.023 1.00 0.00 C ATOM 423 C ARG A 32 -6.071 -16.716 -0.924 1.00 0.00 C ATOM 424 O ARG A 32 -6.372 -17.871 -1.222 1.00 0.00 O ATOM 425 CB ARG A 32 -7.164 -15.083 -2.460 1.00 0.00 C ATOM 426 CG ARG A 32 -7.876 -16.018 -3.421 1.00 0.00 C ATOM 427 CD ARG A 32 -7.913 -15.403 -4.808 1.00 0.00 C ATOM 428 NE ARG A 32 -8.362 -14.013 -4.758 1.00 0.00 N ATOM 429 CZ ARG A 32 -9.622 -13.620 -4.919 1.00 0.00 C ATOM 430 NH1 ARG A 32 -10.564 -14.495 -5.266 1.00 0.00 N ATOM 431 NH2 ARG A 32 -9.934 -12.344 -4.734 1.00 0.00 N ATOM 0 H ARG A 32 -6.194 -13.722 -0.650 1.00 0.00 H new ATOM 0 HA ARG A 32 -8.056 -15.948 -0.709 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -7.676 -14.121 -2.466 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -6.153 -14.908 -2.829 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -7.363 -16.979 -3.454 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -8.891 -16.209 -3.071 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -6.921 -15.452 -5.257 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -8.581 -15.981 -5.447 1.00 0.00 H new ATOM 0 HE ARG A 32 -7.659 -13.294 -4.588 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -10.321 -15.475 -5.410 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -11.528 -14.185 -5.387 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -9.210 -11.675 -4.471 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -10.898 -12.032 -4.855 1.00 0.00 H new ATOM 444 N ASN A 33 -4.863 -16.358 -0.514 1.00 0.00 N ATOM 445 CA ASN A 33 -3.769 -17.305 -0.375 1.00 0.00 C ATOM 446 C ASN A 33 -2.645 -16.683 0.444 1.00 0.00 C ATOM 447 O ASN A 33 -2.446 -15.464 0.407 1.00 0.00 O ATOM 448 CB ASN A 33 -3.240 -17.740 -1.754 1.00 0.00 C ATOM 449 CG ASN A 33 -3.043 -16.579 -2.719 1.00 0.00 C ATOM 450 OD1 ASN A 33 -2.333 -15.614 -2.430 1.00 0.00 O ATOM 451 ND2 ASN A 33 -3.672 -16.667 -3.881 1.00 0.00 N ATOM 0 H ASN A 33 -4.614 -15.400 -0.268 1.00 0.00 H new ATOM 0 HA ASN A 33 -4.143 -18.189 0.141 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -2.291 -18.260 -1.624 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -3.936 -18.454 -2.193 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -3.577 -15.921 -4.570 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -4.252 -17.481 -4.087 1.00 0.00 H new ATOM 458 N PRO A 34 -1.901 -17.503 1.201 1.00 0.00 N ATOM 459 CA PRO A 34 -0.792 -17.022 2.029 1.00 0.00 C ATOM 460 C PRO A 34 0.295 -16.372 1.179 1.00 0.00 C ATOM 461 O PRO A 34 0.640 -16.875 0.110 1.00 0.00 O ATOM 462 CB PRO A 34 -0.259 -18.291 2.707 1.00 0.00 C ATOM 463 CG PRO A 34 -1.362 -19.286 2.592 1.00 0.00 C ATOM 464 CD PRO A 34 -2.078 -18.958 1.315 1.00 0.00 C ATOM 0 HA PRO A 34 -1.109 -16.260 2.741 1.00 0.00 H new ATOM 0 HB2 PRO A 34 0.647 -18.649 2.217 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -0.005 -18.103 3.750 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -0.970 -20.303 2.570 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -2.037 -19.222 3.446 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -1.647 -19.485 0.464 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -3.131 -19.234 1.361 1.00 0.00 H new ATOM 472 N LYS A 35 0.821 -15.253 1.648 1.00 0.00 N ATOM 473 CA LYS A 35 1.857 -14.537 0.920 1.00 0.00 C ATOM 474 C LYS A 35 2.761 -13.784 1.882 1.00 0.00 C ATOM 475 O LYS A 35 2.289 -13.159 2.832 1.00 0.00 O ATOM 476 CB LYS A 35 1.231 -13.564 -0.087 1.00 0.00 C ATOM 477 CG LYS A 35 0.232 -12.594 0.532 1.00 0.00 C ATOM 478 CD LYS A 35 -0.332 -11.622 -0.497 1.00 0.00 C ATOM 479 CE LYS A 35 -1.049 -12.347 -1.627 1.00 0.00 C ATOM 480 NZ LYS A 35 -2.136 -13.229 -1.125 1.00 0.00 N ATOM 0 H LYS A 35 0.548 -14.820 2.530 1.00 0.00 H new ATOM 0 HA LYS A 35 2.457 -15.265 0.375 1.00 0.00 H new ATOM 0 HB2 LYS A 35 2.025 -12.994 -0.569 1.00 0.00 H new ATOM 0 HB3 LYS A 35 0.731 -14.137 -0.868 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.585 -13.155 0.986 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.718 -12.034 1.331 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -1.024 -10.937 -0.008 1.00 0.00 H new ATOM 0 HD3 LYS A 35 0.477 -11.018 -0.908 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -1.467 -11.616 -2.319 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.330 -12.943 -2.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -2.437 -13.875 -1.883 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -1.788 -13.783 -0.316 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -2.944 -12.647 -0.824 1.00 0.00 H new ATOM 493 N ALA A 36 4.058 -13.850 1.633 1.00 0.00 N ATOM 494 CA ALA A 36 5.024 -13.168 2.471 1.00 0.00 C ATOM 495 C ALA A 36 5.268 -11.763 1.946 1.00 0.00 C ATOM 496 O ALA A 36 5.707 -11.583 0.810 1.00 0.00 O ATOM 497 CB ALA A 36 6.327 -13.953 2.530 1.00 0.00 C ATOM 0 H ALA A 36 4.465 -14.370 0.856 1.00 0.00 H new ATOM 0 HA ALA A 36 4.624 -13.098 3.482 1.00 0.00 H new ATOM 0 HB1 ALA A 36 7.041 -13.426 3.163 1.00 0.00 H new ATOM 0 HB2 ALA A 36 6.137 -14.943 2.944 1.00 0.00 H new ATOM 0 HB3 ALA A 36 6.738 -14.052 1.525 1.00 0.00 H new ATOM 503 N CYS A 37 4.983 -10.774 2.771 1.00 0.00 N ATOM 504 CA CYS A 37 5.173 -9.387 2.385 1.00 0.00 C ATOM 505 C CYS A 37 6.584 -8.934 2.730 1.00 0.00 C ATOM 506 O CYS A 37 7.110 -9.280 3.789 1.00 0.00 O ATOM 507 CB CYS A 37 4.147 -8.493 3.081 1.00 0.00 C ATOM 508 SG CYS A 37 2.416 -8.847 2.632 1.00 0.00 S ATOM 0 H CYS A 37 4.618 -10.904 3.715 1.00 0.00 H new ATOM 0 HA CYS A 37 5.031 -9.305 1.307 1.00 0.00 H new ATOM 0 HB2 CYS A 37 4.260 -8.602 4.160 1.00 0.00 H new ATOM 0 HB3 CYS A 37 4.367 -7.453 2.841 1.00 0.00 H new ATOM 513 N PRO A 38 7.222 -8.164 1.835 1.00 0.00 N ATOM 514 CA PRO A 38 8.583 -7.669 2.048 1.00 0.00 C ATOM 515 C PRO A 38 8.700 -6.853 3.331 1.00 0.00 C ATOM 516 O PRO A 38 7.919 -5.930 3.565 1.00 0.00 O ATOM 517 CB PRO A 38 8.846 -6.782 0.826 1.00 0.00 C ATOM 518 CG PRO A 38 7.886 -7.258 -0.208 1.00 0.00 C ATOM 519 CD PRO A 38 6.670 -7.723 0.543 1.00 0.00 C ATOM 0 HA PRO A 38 9.299 -8.484 2.155 1.00 0.00 H new ATOM 0 HB2 PRO A 38 8.685 -5.730 1.060 1.00 0.00 H new ATOM 0 HB3 PRO A 38 9.876 -6.878 0.483 1.00 0.00 H new ATOM 0 HG2 PRO A 38 7.633 -6.458 -0.904 1.00 0.00 H new ATOM 0 HG3 PRO A 38 8.316 -8.069 -0.796 1.00 0.00 H new ATOM 0 HD2 PRO A 38 5.943 -6.921 0.668 1.00 0.00 H new ATOM 0 HD3 PRO A 38 6.162 -8.536 0.024 1.00 0.00 H new ATOM 527 N ARG A 39 9.676 -7.212 4.158 1.00 0.00 N ATOM 528 CA ARG A 39 9.906 -6.525 5.425 1.00 0.00 C ATOM 529 C ARG A 39 10.468 -5.126 5.180 1.00 0.00 C ATOM 530 O ARG A 39 10.395 -4.252 6.043 1.00 0.00 O ATOM 531 CB ARG A 39 10.875 -7.329 6.295 1.00 0.00 C ATOM 532 CG ARG A 39 11.052 -6.760 7.694 1.00 0.00 C ATOM 533 CD ARG A 39 12.304 -7.299 8.370 1.00 0.00 C ATOM 534 NE ARG A 39 13.529 -6.956 7.634 1.00 0.00 N ATOM 535 CZ ARG A 39 13.981 -5.706 7.448 1.00 0.00 C ATOM 536 NH1 ARG A 39 13.327 -4.668 7.963 1.00 0.00 N ATOM 537 NH2 ARG A 39 15.094 -5.501 6.749 1.00 0.00 N ATOM 0 H ARG A 39 10.323 -7.978 3.973 1.00 0.00 H new ATOM 0 HA ARG A 39 8.952 -6.434 5.945 1.00 0.00 H new ATOM 0 HB2 ARG A 39 10.515 -8.355 6.372 1.00 0.00 H new ATOM 0 HB3 ARG A 39 11.846 -7.368 5.802 1.00 0.00 H new ATOM 0 HG2 ARG A 39 11.108 -5.673 7.640 1.00 0.00 H new ATOM 0 HG3 ARG A 39 10.179 -7.004 8.299 1.00 0.00 H new ATOM 0 HD2 ARG A 39 12.368 -6.900 9.382 1.00 0.00 H new ATOM 0 HD3 ARG A 39 12.228 -8.383 8.459 1.00 0.00 H new ATOM 0 HE ARG A 39 14.074 -7.721 7.237 1.00 0.00 H new ATOM 0 HH11 ARG A 39 12.475 -4.819 8.504 1.00 0.00 H new ATOM 0 HH12 ARG A 39 13.677 -3.721 7.817 1.00 0.00 H new ATOM 0 HH21 ARG A 39 15.602 -6.293 6.355 1.00 0.00 H new ATOM 0 HH22 ARG A 39 15.439 -4.552 6.606 1.00 0.00 H new ATOM 550 N ASN A 40 11.039 -4.933 4.000 1.00 0.00 N ATOM 551 CA ASN A 40 11.623 -3.653 3.630 1.00 0.00 C ATOM 552 C ASN A 40 10.540 -2.614 3.376 1.00 0.00 C ATOM 553 O ASN A 40 9.578 -2.871 2.650 1.00 0.00 O ATOM 554 CB ASN A 40 12.487 -3.797 2.375 1.00 0.00 C ATOM 555 CG ASN A 40 13.167 -2.495 1.998 1.00 0.00 C ATOM 556 OD1 ASN A 40 14.032 -2.006 2.724 1.00 0.00 O ATOM 557 ND2 ASN A 40 12.769 -1.916 0.874 1.00 0.00 N ATOM 0 H ASN A 40 11.110 -5.651 3.279 1.00 0.00 H new ATOM 0 HA ASN A 40 12.245 -3.322 4.461 1.00 0.00 H new ATOM 0 HB2 ASN A 40 13.242 -4.565 2.542 1.00 0.00 H new ATOM 0 HB3 ASN A 40 11.866 -4.135 1.545 1.00 0.00 H new ATOM 0 HD21 ASN A 40 13.183 -1.031 0.582 1.00 0.00 H new ATOM 0 HD22 ASN A 40 12.049 -2.356 0.301 1.00 0.00 H new ATOM 564 N ALA A 41 10.713 -1.437 3.956 1.00 0.00 N ATOM 565 CA ALA A 41 9.768 -0.354 3.765 1.00 0.00 C ATOM 566 C ALA A 41 10.124 0.397 2.494 1.00 0.00 C ATOM 567 O ALA A 41 11.249 0.875 2.344 1.00 0.00 O ATOM 568 CB ALA A 41 9.773 0.580 4.965 1.00 0.00 C ATOM 0 H ALA A 41 11.500 -1.209 4.563 1.00 0.00 H new ATOM 0 HA ALA A 41 8.762 -0.763 3.670 1.00 0.00 H new ATOM 0 HB1 ALA A 41 9.057 1.386 4.802 1.00 0.00 H new ATOM 0 HB2 ALA A 41 9.495 0.024 5.860 1.00 0.00 H new ATOM 0 HB3 ALA A 41 10.770 1.001 5.094 1.00 0.00 H new ATOM 574 N ASP A 42 9.178 0.485 1.579 1.00 0.00 N ATOM 575 CA ASP A 42 9.409 1.166 0.317 1.00 0.00 C ATOM 576 C ASP A 42 9.301 2.672 0.472 1.00 0.00 C ATOM 577 O ASP A 42 8.253 3.187 0.854 1.00 0.00 O ATOM 578 CB ASP A 42 8.411 0.691 -0.745 1.00 0.00 C ATOM 579 CG ASP A 42 8.908 -0.499 -1.542 1.00 0.00 C ATOM 580 OD1 ASP A 42 10.069 -0.905 -1.351 1.00 0.00 O ATOM 581 OD2 ASP A 42 8.140 -1.005 -2.394 1.00 0.00 O ATOM 0 H ASP A 42 8.242 0.094 1.685 1.00 0.00 H new ATOM 0 HA ASP A 42 10.422 0.921 -0.003 1.00 0.00 H new ATOM 0 HB2 ASP A 42 7.471 0.428 -0.259 1.00 0.00 H new ATOM 0 HB3 ASP A 42 8.198 1.514 -1.428 1.00 0.00 H new ATOM 586 N PRO A 43 10.380 3.406 0.141 1.00 0.00 N ATOM 587 CA PRO A 43 10.398 4.872 0.211 1.00 0.00 C ATOM 588 C PRO A 43 9.432 5.460 -0.809 1.00 0.00 C ATOM 589 O PRO A 43 9.047 6.625 -0.742 1.00 0.00 O ATOM 590 CB PRO A 43 11.846 5.245 -0.139 1.00 0.00 C ATOM 591 CG PRO A 43 12.622 3.974 -0.032 1.00 0.00 C ATOM 592 CD PRO A 43 11.655 2.870 -0.353 1.00 0.00 C ATOM 0 HA PRO A 43 10.093 5.253 1.185 1.00 0.00 H new ATOM 0 HB2 PRO A 43 11.912 5.662 -1.144 1.00 0.00 H new ATOM 0 HB3 PRO A 43 12.233 6.000 0.545 1.00 0.00 H new ATOM 0 HG2 PRO A 43 13.463 3.970 -0.726 1.00 0.00 H new ATOM 0 HG3 PRO A 43 13.035 3.852 0.969 1.00 0.00 H new ATOM 0 HD2 PRO A 43 11.619 2.661 -1.422 1.00 0.00 H new ATOM 0 HD3 PRO A 43 11.923 1.939 0.146 1.00 0.00 H new ATOM 600 N ARG A 44 9.046 4.605 -1.747 1.00 0.00 N ATOM 601 CA ARG A 44 8.115 4.948 -2.806 1.00 0.00 C ATOM 602 C ARG A 44 6.728 5.198 -2.212 1.00 0.00 C ATOM 603 O ARG A 44 5.951 5.998 -2.730 1.00 0.00 O ATOM 604 CB ARG A 44 8.077 3.798 -3.818 1.00 0.00 C ATOM 605 CG ARG A 44 7.264 4.073 -5.073 1.00 0.00 C ATOM 606 CD ARG A 44 7.341 2.911 -6.067 1.00 0.00 C ATOM 607 NE ARG A 44 6.631 1.708 -5.599 1.00 0.00 N ATOM 608 CZ ARG A 44 7.151 0.775 -4.790 1.00 0.00 C ATOM 609 NH1 ARG A 44 8.438 0.791 -4.471 1.00 0.00 N ATOM 610 NH2 ARG A 44 6.390 -0.209 -4.327 1.00 0.00 N ATOM 0 H ARG A 44 9.377 3.641 -1.791 1.00 0.00 H new ATOM 0 HA ARG A 44 8.436 5.858 -3.312 1.00 0.00 H new ATOM 0 HB2 ARG A 44 9.099 3.558 -4.111 1.00 0.00 H new ATOM 0 HB3 ARG A 44 7.670 2.914 -3.326 1.00 0.00 H new ATOM 0 HG2 ARG A 44 6.224 4.250 -4.800 1.00 0.00 H new ATOM 0 HG3 ARG A 44 7.628 4.983 -5.549 1.00 0.00 H new ATOM 0 HD2 ARG A 44 6.920 3.227 -7.021 1.00 0.00 H new ATOM 0 HD3 ARG A 44 8.387 2.662 -6.247 1.00 0.00 H new ATOM 0 HE ARG A 44 5.670 1.575 -5.915 1.00 0.00 H new ATOM 0 HH11 ARG A 44 9.047 1.520 -4.843 1.00 0.00 H new ATOM 0 HH12 ARG A 44 8.819 0.074 -3.854 1.00 0.00 H new ATOM 0 HH21 ARG A 44 5.405 -0.257 -4.587 1.00 0.00 H new ATOM 0 HH22 ARG A 44 6.790 -0.917 -3.711 1.00 0.00 H new ATOM 623 N ILE A 45 6.438 4.512 -1.114 1.00 0.00 N ATOM 624 CA ILE A 45 5.164 4.656 -0.428 1.00 0.00 C ATOM 625 C ILE A 45 5.239 5.777 0.596 1.00 0.00 C ATOM 626 O ILE A 45 5.946 5.658 1.596 1.00 0.00 O ATOM 627 CB ILE A 45 4.776 3.361 0.319 1.00 0.00 C ATOM 628 CG1 ILE A 45 4.761 2.156 -0.628 1.00 0.00 C ATOM 629 CG2 ILE A 45 3.422 3.527 0.997 1.00 0.00 C ATOM 630 CD1 ILE A 45 3.572 2.120 -1.558 1.00 0.00 C ATOM 0 H ILE A 45 7.075 3.845 -0.678 1.00 0.00 H new ATOM 0 HA ILE A 45 4.416 4.878 -1.189 1.00 0.00 H new ATOM 0 HB ILE A 45 5.530 3.173 1.083 1.00 0.00 H new ATOM 0 HG12 ILE A 45 5.674 2.163 -1.223 1.00 0.00 H new ATOM 0 HG13 ILE A 45 4.774 1.241 -0.036 1.00 0.00 H new ATOM 0 HG21 ILE A 45 3.161 2.607 1.520 1.00 0.00 H new ATOM 0 HG22 ILE A 45 3.471 4.349 1.712 1.00 0.00 H new ATOM 0 HG23 ILE A 45 2.663 3.745 0.246 1.00 0.00 H new ATOM 0 HD11 ILE A 45 3.635 1.238 -2.195 1.00 0.00 H new ATOM 0 HD12 ILE A 45 2.653 2.080 -0.973 1.00 0.00 H new ATOM 0 HD13 ILE A 45 3.568 3.016 -2.178 1.00 0.00 H new ATOM 642 N ALA A 46 4.511 6.858 0.367 1.00 0.00 N ATOM 643 CA ALA A 46 4.523 7.954 1.312 1.00 0.00 C ATOM 644 C ALA A 46 3.316 7.885 2.229 1.00 0.00 C ATOM 645 O ALA A 46 3.425 8.135 3.420 1.00 0.00 O ATOM 646 CB ALA A 46 4.570 9.285 0.599 1.00 0.00 C ATOM 0 H ALA A 46 3.916 6.996 -0.450 1.00 0.00 H new ATOM 0 HA ALA A 46 5.424 7.863 1.919 1.00 0.00 H new ATOM 0 HB1 ALA A 46 4.578 10.091 1.333 1.00 0.00 H new ATOM 0 HB2 ALA A 46 5.472 9.340 -0.010 1.00 0.00 H new ATOM 0 HB3 ALA A 46 3.694 9.386 -0.041 1.00 0.00 H new ATOM 652 N TYR A 47 2.163 7.551 1.669 1.00 0.00 N ATOM 653 CA TYR A 47 0.938 7.465 2.451 1.00 0.00 C ATOM 654 C TYR A 47 -0.089 6.592 1.746 1.00 0.00 C ATOM 655 O TYR A 47 0.129 6.160 0.617 1.00 0.00 O ATOM 656 CB TYR A 47 0.369 8.871 2.703 1.00 0.00 C ATOM 657 CG TYR A 47 0.277 9.735 1.459 1.00 0.00 C ATOM 658 CD1 TYR A 47 -0.632 9.450 0.447 1.00 0.00 C ATOM 659 CD2 TYR A 47 1.115 10.832 1.294 1.00 0.00 C ATOM 660 CE1 TYR A 47 -0.704 10.232 -0.688 1.00 0.00 C ATOM 661 CE2 TYR A 47 1.047 11.619 0.162 1.00 0.00 C ATOM 662 CZ TYR A 47 0.137 11.314 -0.826 1.00 0.00 C ATOM 663 OH TYR A 47 0.072 12.091 -1.960 1.00 0.00 O ATOM 0 H TYR A 47 2.050 7.335 0.679 1.00 0.00 H new ATOM 0 HA TYR A 47 1.172 7.006 3.412 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -0.625 8.776 3.140 1.00 0.00 H new ATOM 0 HB3 TYR A 47 0.994 9.378 3.439 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -1.293 8.602 0.550 1.00 0.00 H new ATOM 0 HD2 TYR A 47 1.832 11.073 2.065 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -1.417 9.997 -1.465 1.00 0.00 H new ATOM 0 HE2 TYR A 47 1.704 12.469 0.052 1.00 0.00 H new ATOM 0 HH TYR A 47 0.816 11.863 -2.556 1.00 0.00 H new ATOM 673 N GLY A 48 -1.206 6.339 2.411 1.00 0.00 N ATOM 674 CA GLY A 48 -2.246 5.522 1.826 1.00 0.00 C ATOM 675 C GLY A 48 -3.623 6.012 2.204 1.00 0.00 C ATOM 676 O GLY A 48 -3.882 6.313 3.368 1.00 0.00 O ATOM 0 H GLY A 48 -1.410 6.686 3.348 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -2.144 5.526 0.741 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -2.125 4.490 2.154 1.00 0.00 H new ATOM 680 N ILE A 49 -4.504 6.099 1.222 1.00 0.00 N ATOM 681 CA ILE A 49 -5.861 6.561 1.451 1.00 0.00 C ATOM 682 C ILE A 49 -6.845 5.402 1.353 1.00 0.00 C ATOM 683 O ILE A 49 -6.914 4.715 0.331 1.00 0.00 O ATOM 684 CB ILE A 49 -6.257 7.660 0.440 1.00 0.00 C ATOM 685 CG1 ILE A 49 -5.242 8.808 0.478 1.00 0.00 C ATOM 686 CG2 ILE A 49 -7.660 8.177 0.736 1.00 0.00 C ATOM 687 CD1 ILE A 49 -5.495 9.884 -0.557 1.00 0.00 C ATOM 0 H ILE A 49 -4.301 5.854 0.253 1.00 0.00 H new ATOM 0 HA ILE A 49 -5.898 6.982 2.456 1.00 0.00 H new ATOM 0 HB ILE A 49 -6.255 7.228 -0.561 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -5.257 9.260 1.470 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -4.242 8.401 0.328 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -7.923 8.950 0.014 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -8.373 7.356 0.663 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -7.689 8.595 1.742 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -4.736 10.661 -0.467 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -5.451 9.447 -1.555 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -6.481 10.320 -0.395 1.00 0.00 H new ATOM 699 N CYS A 50 -7.602 5.192 2.416 1.00 0.00 N ATOM 700 CA CYS A 50 -8.586 4.123 2.454 1.00 0.00 C ATOM 701 C CYS A 50 -9.945 4.644 2.000 1.00 0.00 C ATOM 702 O CYS A 50 -10.355 5.740 2.387 1.00 0.00 O ATOM 703 CB CYS A 50 -8.684 3.542 3.866 1.00 0.00 C ATOM 704 SG CYS A 50 -7.114 2.862 4.496 1.00 0.00 S ATOM 0 H CYS A 50 -7.554 5.750 3.268 1.00 0.00 H new ATOM 0 HA CYS A 50 -8.270 3.332 1.774 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -9.030 4.321 4.546 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -9.438 2.755 3.873 1.00 0.00 H new ATOM 709 N PRO A 51 -10.657 3.875 1.162 1.00 0.00 N ATOM 710 CA PRO A 51 -11.974 4.265 0.648 1.00 0.00 C ATOM 711 C PRO A 51 -13.002 4.427 1.763 1.00 0.00 C ATOM 712 O PRO A 51 -13.067 3.610 2.683 1.00 0.00 O ATOM 713 CB PRO A 51 -12.369 3.106 -0.276 1.00 0.00 C ATOM 714 CG PRO A 51 -11.095 2.392 -0.572 1.00 0.00 C ATOM 715 CD PRO A 51 -10.234 2.565 0.645 1.00 0.00 C ATOM 0 HA PRO A 51 -11.939 5.230 0.143 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -13.088 2.445 0.207 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -12.837 3.472 -1.190 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -11.277 1.337 -0.775 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -10.610 2.808 -1.456 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -10.399 1.771 1.373 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -9.173 2.553 0.395 1.00 0.00 H new ATOM 723 N LEU A 52 -13.799 5.481 1.673 1.00 0.00 N ATOM 724 CA LEU A 52 -14.823 5.760 2.667 1.00 0.00 C ATOM 725 C LEU A 52 -15.951 6.575 2.049 1.00 0.00 C ATOM 726 O LEU A 52 -15.729 7.325 1.095 1.00 0.00 O ATOM 727 CB LEU A 52 -14.214 6.486 3.880 1.00 0.00 C ATOM 728 CG LEU A 52 -13.352 7.719 3.567 1.00 0.00 C ATOM 729 CD1 LEU A 52 -14.211 8.964 3.394 1.00 0.00 C ATOM 730 CD2 LEU A 52 -12.321 7.935 4.664 1.00 0.00 C ATOM 0 H LEU A 52 -13.755 6.162 0.915 1.00 0.00 H new ATOM 0 HA LEU A 52 -15.239 4.815 3.016 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -15.026 6.793 4.539 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -13.605 5.773 4.436 1.00 0.00 H new ATOM 0 HG LEU A 52 -12.833 7.536 2.626 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -13.572 9.819 3.174 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -14.910 8.812 2.572 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -14.766 9.153 4.313 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -11.718 8.812 4.429 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -12.829 8.089 5.616 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -11.676 7.059 4.735 1.00 0.00 H new ATOM 742 N ALA A 53 -17.148 6.411 2.592 1.00 0.00 N ATOM 743 CA ALA A 53 -18.326 7.114 2.116 1.00 0.00 C ATOM 744 C ALA A 53 -19.444 6.954 3.131 1.00 0.00 C ATOM 745 O ALA A 53 -20.476 7.640 3.000 1.00 0.00 O ATOM 746 CB ALA A 53 -18.763 6.583 0.756 1.00 0.00 C ATOM 747 OXT ALA A 53 -19.266 6.133 4.058 1.00 0.00 O ATOM 0 H ALA A 53 -17.328 5.785 3.377 1.00 0.00 H new ATOM 0 HA ALA A 53 -18.087 8.171 1.999 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -19.647 7.125 0.421 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -17.957 6.722 0.035 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -18.998 5.522 0.838 1.00 0.00 H new