USER MOD reduce.3.24.130724 H: found=0, std=0, add=278, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 279 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 5 THR OG1 : rot 180:sc= 0.0327 USER MOD Single : A 6 THR OG1 : rot 42:sc= 0.343 USER MOD Single : A 12 GLN : amide:sc= -0.0859 X(o=-0.086,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 148:sc= 0 (180deg=-0.121) USER MOD Single : A 16 LYS NZ :NH3+ 154:sc= -0.0308 (180deg=-0.571) USER MOD Single : A 20 THR OG1 : rot 87:sc= 0.217 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.175 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot -171:sc= 0.423 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 1:sc= -0.965 USER MOD Single : A 30 HIS : no HE2:sc= -4.8 K(o=-4.8,f=-5.3!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -49:sc= 0.985 USER MOD Single : A 36 SER OG : rot 180:sc= -0.419 USER MOD Single : A 41 SER OG : rot -50:sc= 0.424 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 42 N CYS A 4 12.641 5.405 -0.644 1.00 0.00 N ATOM 43 CA CYS A 4 11.308 5.318 -1.227 1.00 0.00 C ATOM 44 C CYS A 4 10.982 3.883 -1.628 1.00 0.00 C ATOM 45 O CYS A 4 11.536 3.356 -2.593 1.00 0.00 O ATOM 46 CB CYS A 4 11.200 6.236 -2.447 1.00 0.00 C ATOM 47 SG CYS A 4 11.907 7.896 -2.194 1.00 0.00 S ATOM 0 HA CYS A 4 10.589 5.639 -0.474 1.00 0.00 H new ATOM 0 HB2 CYS A 4 11.704 5.763 -3.290 1.00 0.00 H new ATOM 0 HB3 CYS A 4 10.150 6.338 -2.720 1.00 0.00 H new ATOM 52 N THR A 5 10.080 3.255 -0.880 1.00 0.00 N ATOM 53 CA THR A 5 9.680 1.881 -1.159 1.00 0.00 C ATOM 54 C THR A 5 8.679 1.829 -2.309 1.00 0.00 C ATOM 55 O THR A 5 7.468 1.814 -2.091 1.00 0.00 O ATOM 56 CB THR A 5 9.075 1.239 0.091 1.00 0.00 C ATOM 57 OG1 THR A 5 9.465 1.943 1.257 1.00 0.00 O ATOM 58 CG2 THR A 5 9.476 -0.209 0.274 1.00 0.00 C ATOM 0 H THR A 5 9.613 3.676 -0.077 1.00 0.00 H new ATOM 0 HA THR A 5 10.569 1.322 -1.450 1.00 0.00 H new ATOM 0 HB THR A 5 7.996 1.285 -0.055 1.00 0.00 H new ATOM 0 HG1 THR A 5 9.066 1.518 2.045 1.00 0.00 H new ATOM 0 HG21 THR A 5 9.013 -0.603 1.179 1.00 0.00 H new ATOM 0 HG22 THR A 5 9.144 -0.790 -0.586 1.00 0.00 H new ATOM 0 HG23 THR A 5 10.560 -0.278 0.362 1.00 0.00 H new ATOM 66 N THR A 6 9.194 1.804 -3.534 1.00 0.00 N ATOM 67 CA THR A 6 8.344 1.756 -4.720 1.00 0.00 C ATOM 68 C THR A 6 7.419 0.544 -4.681 1.00 0.00 C ATOM 69 O THR A 6 7.861 -0.594 -4.840 1.00 0.00 O ATOM 70 CB THR A 6 9.199 1.717 -5.987 1.00 0.00 C ATOM 71 OG1 THR A 6 10.173 0.691 -5.906 1.00 0.00 O ATOM 72 CG2 THR A 6 9.922 3.019 -6.260 1.00 0.00 C ATOM 0 H THR A 6 10.195 1.816 -3.732 1.00 0.00 H new ATOM 0 HA THR A 6 7.731 2.658 -4.731 1.00 0.00 H new ATOM 0 HB THR A 6 8.499 1.531 -6.802 1.00 0.00 H new ATOM 0 HG1 THR A 6 9.768 -0.114 -5.521 1.00 0.00 H new ATOM 0 HG21 THR A 6 10.510 2.924 -7.173 1.00 0.00 H new ATOM 0 HG22 THR A 6 9.194 3.821 -6.379 1.00 0.00 H new ATOM 0 HG23 THR A 6 10.583 3.250 -5.425 1.00 0.00 H new ATOM 80 N GLY A 7 6.132 0.797 -4.468 1.00 0.00 N ATOM 81 CA GLY A 7 5.163 -0.282 -4.412 1.00 0.00 C ATOM 82 C GLY A 7 3.756 0.186 -4.735 1.00 0.00 C ATOM 83 O GLY A 7 3.570 1.295 -5.237 1.00 0.00 O ATOM 0 H GLY A 7 5.743 1.730 -4.333 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.453 -1.064 -5.114 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.176 -0.727 -3.417 1.00 0.00 H new ATOM 87 N PRO A 8 2.736 -0.644 -4.459 1.00 0.00 N ATOM 88 CA PRO A 8 1.339 -0.300 -4.730 1.00 0.00 C ATOM 89 C PRO A 8 0.722 0.564 -3.633 1.00 0.00 C ATOM 90 O PRO A 8 -0.373 0.278 -3.149 1.00 0.00 O ATOM 91 CB PRO A 8 0.663 -1.667 -4.777 1.00 0.00 C ATOM 92 CG PRO A 8 1.444 -2.501 -3.820 1.00 0.00 C ATOM 93 CD PRO A 8 2.863 -1.989 -3.865 1.00 0.00 C ATOM 0 HA PRO A 8 1.227 0.289 -5.640 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -0.385 -1.602 -4.484 1.00 0.00 H new ATOM 0 HB3 PRO A 8 0.687 -2.088 -5.782 1.00 0.00 H new ATOM 0 HG2 PRO A 8 1.035 -2.422 -2.813 1.00 0.00 H new ATOM 0 HG3 PRO A 8 1.402 -3.554 -4.099 1.00 0.00 H new ATOM 0 HD2 PRO A 8 3.304 -1.946 -2.869 1.00 0.00 H new ATOM 0 HD3 PRO A 8 3.502 -2.634 -4.469 1.00 0.00 H new ATOM 101 N CYS A 9 1.428 1.623 -3.245 1.00 0.00 N ATOM 102 CA CYS A 9 0.946 2.527 -2.206 1.00 0.00 C ATOM 103 C CYS A 9 1.957 3.638 -1.938 1.00 0.00 C ATOM 104 O CYS A 9 2.136 4.067 -0.797 1.00 0.00 O ATOM 105 CB CYS A 9 0.666 1.754 -0.914 1.00 0.00 C ATOM 106 SG CYS A 9 -0.876 2.243 -0.075 1.00 0.00 S ATOM 0 H CYS A 9 2.336 1.876 -3.635 1.00 0.00 H new ATOM 0 HA CYS A 9 0.019 2.980 -2.558 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.621 0.689 -1.143 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.501 1.898 -0.229 1.00 0.00 H new ATOM 111 N CYS A 10 2.617 4.101 -2.996 1.00 0.00 N ATOM 112 CA CYS A 10 3.610 5.161 -2.873 1.00 0.00 C ATOM 113 C CYS A 10 3.912 5.787 -4.231 1.00 0.00 C ATOM 114 O CYS A 10 4.384 5.112 -5.146 1.00 0.00 O ATOM 115 CB CYS A 10 4.898 4.611 -2.257 1.00 0.00 C ATOM 116 SG CYS A 10 4.986 4.778 -0.446 1.00 0.00 S ATOM 0 H CYS A 10 2.481 3.758 -3.947 1.00 0.00 H new ATOM 0 HA CYS A 10 3.201 5.932 -2.221 1.00 0.00 H new ATOM 0 HB2 CYS A 10 4.992 3.557 -2.519 1.00 0.00 H new ATOM 0 HB3 CYS A 10 5.749 5.127 -2.701 1.00 0.00 H new ATOM 121 N ARG A 11 3.638 7.081 -4.353 1.00 0.00 N ATOM 122 CA ARG A 11 3.883 7.802 -5.597 1.00 0.00 C ATOM 123 C ARG A 11 4.767 9.019 -5.349 1.00 0.00 C ATOM 124 O ARG A 11 4.489 9.828 -4.464 1.00 0.00 O ATOM 125 CB ARG A 11 2.559 8.237 -6.228 1.00 0.00 C ATOM 126 CG ARG A 11 1.772 9.218 -5.375 1.00 0.00 C ATOM 127 CD ARG A 11 0.316 9.288 -5.807 1.00 0.00 C ATOM 128 NE ARG A 11 -0.544 9.814 -4.749 1.00 0.00 N ATOM 129 CZ ARG A 11 -1.872 9.862 -4.828 1.00 0.00 C ATOM 130 NH1 ARG A 11 -2.495 9.417 -5.913 1.00 0.00 N ATOM 131 NH2 ARG A 11 -2.579 10.355 -3.821 1.00 0.00 N ATOM 0 H ARG A 11 3.246 7.653 -3.605 1.00 0.00 H new ATOM 0 HA ARG A 11 4.400 7.132 -6.284 1.00 0.00 H new ATOM 0 HB2 ARG A 11 2.760 8.692 -7.198 1.00 0.00 H new ATOM 0 HB3 ARG A 11 1.946 7.354 -6.411 1.00 0.00 H new ATOM 0 HG2 ARG A 11 1.828 8.918 -4.328 1.00 0.00 H new ATOM 0 HG3 ARG A 11 2.222 10.208 -5.448 1.00 0.00 H new ATOM 0 HD2 ARG A 11 0.230 9.919 -6.691 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -0.026 8.293 -6.091 1.00 0.00 H new ATOM 0 HE ARG A 11 -0.101 10.165 -3.900 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -1.956 9.036 -6.691 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -3.513 9.456 -5.969 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -2.106 10.698 -2.985 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -3.597 10.392 -3.882 1.00 0.00 H new ATOM 145 N GLN A 12 5.836 9.141 -6.133 1.00 0.00 N ATOM 146 CA GLN A 12 6.763 10.261 -5.993 1.00 0.00 C ATOM 147 C GLN A 12 7.449 10.242 -4.629 1.00 0.00 C ATOM 148 O GLN A 12 8.027 11.242 -4.201 1.00 0.00 O ATOM 149 CB GLN A 12 6.021 11.582 -6.173 1.00 0.00 C ATOM 150 CG GLN A 12 6.069 12.121 -7.593 1.00 0.00 C ATOM 151 CD GLN A 12 5.989 13.634 -7.645 1.00 0.00 C ATOM 152 OE1 GLN A 12 6.699 14.279 -8.417 1.00 0.00 O ATOM 153 NE2 GLN A 12 5.120 14.209 -6.821 1.00 0.00 N ATOM 0 H GLN A 12 6.081 8.480 -6.870 1.00 0.00 H new ATOM 0 HA GLN A 12 7.526 10.163 -6.765 1.00 0.00 H new ATOM 0 HB2 GLN A 12 4.980 11.447 -5.880 1.00 0.00 H new ATOM 0 HB3 GLN A 12 6.448 12.323 -5.498 1.00 0.00 H new ATOM 0 HG2 GLN A 12 6.992 11.793 -8.071 1.00 0.00 H new ATOM 0 HG3 GLN A 12 5.245 11.697 -8.167 1.00 0.00 H new ATOM 0 HE21 GLN A 12 4.552 13.635 -6.198 1.00 0.00 H new ATOM 0 HE22 GLN A 12 5.021 15.224 -6.811 1.00 0.00 H new ATOM 162 N CYS A 13 7.375 9.102 -3.952 1.00 0.00 N ATOM 163 CA CYS A 13 7.979 8.938 -2.630 1.00 0.00 C ATOM 164 C CYS A 13 7.108 9.576 -1.553 1.00 0.00 C ATOM 165 O CYS A 13 7.531 10.504 -0.864 1.00 0.00 O ATOM 166 CB CYS A 13 9.388 9.540 -2.595 1.00 0.00 C ATOM 167 SG CYS A 13 10.431 8.911 -1.239 1.00 0.00 S ATOM 0 H CYS A 13 6.899 8.269 -4.299 1.00 0.00 H new ATOM 0 HA CYS A 13 8.054 7.870 -2.428 1.00 0.00 H new ATOM 0 HB2 CYS A 13 9.883 9.336 -3.545 1.00 0.00 H new ATOM 0 HB3 CYS A 13 9.307 10.623 -2.504 1.00 0.00 H new ATOM 172 N LYS A 14 5.887 9.069 -1.415 1.00 0.00 N ATOM 173 CA LYS A 14 4.950 9.583 -0.424 1.00 0.00 C ATOM 174 C LYS A 14 3.964 8.500 0.001 1.00 0.00 C ATOM 175 O LYS A 14 3.108 8.085 -0.780 1.00 0.00 O ATOM 176 CB LYS A 14 4.193 10.789 -0.983 1.00 0.00 C ATOM 177 CG LYS A 14 4.876 12.118 -0.707 1.00 0.00 C ATOM 178 CD LYS A 14 4.209 13.255 -1.464 1.00 0.00 C ATOM 179 CE LYS A 14 2.820 13.545 -0.922 1.00 0.00 C ATOM 180 NZ LYS A 14 1.757 12.902 -1.743 1.00 0.00 N ATOM 0 H LYS A 14 5.523 8.301 -1.979 1.00 0.00 H new ATOM 0 HA LYS A 14 5.519 9.896 0.451 1.00 0.00 H new ATOM 0 HB2 LYS A 14 4.076 10.667 -2.060 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.191 10.809 -0.554 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.849 12.327 0.363 1.00 0.00 H new ATOM 0 HG3 LYS A 14 5.926 12.055 -0.994 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.824 14.152 -1.391 1.00 0.00 H new ATOM 0 HD3 LYS A 14 4.142 13.000 -2.522 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.750 13.189 0.106 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.658 14.623 -0.898 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.956 12.643 -1.132 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.434 13.567 -2.475 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.138 12.047 -2.196 1.00 0.00 H new ATOM 194 N LEU A 15 4.092 8.044 1.244 1.00 0.00 N ATOM 195 CA LEU A 15 3.213 7.007 1.774 1.00 0.00 C ATOM 196 C LEU A 15 1.748 7.412 1.649 1.00 0.00 C ATOM 197 O LEU A 15 1.326 8.432 2.194 1.00 0.00 O ATOM 198 CB LEU A 15 3.555 6.722 3.239 1.00 0.00 C ATOM 199 CG LEU A 15 3.633 5.240 3.610 1.00 0.00 C ATOM 200 CD1 LEU A 15 3.993 5.075 5.078 1.00 0.00 C ATOM 201 CD2 LEU A 15 2.316 4.544 3.300 1.00 0.00 C ATOM 0 H LEU A 15 4.796 8.377 1.903 1.00 0.00 H new ATOM 0 HA LEU A 15 3.368 6.101 1.188 1.00 0.00 H new ATOM 0 HB2 LEU A 15 4.512 7.189 3.470 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.806 7.200 3.871 1.00 0.00 H new ATOM 0 HG LEU A 15 4.417 4.776 3.011 1.00 0.00 H new ATOM 0 HD11 LEU A 15 4.044 4.014 5.323 1.00 0.00 H new ATOM 0 HD12 LEU A 15 4.961 5.538 5.270 1.00 0.00 H new ATOM 0 HD13 LEU A 15 3.233 5.554 5.695 1.00 0.00 H new ATOM 0 HD21 LEU A 15 2.389 3.490 3.570 1.00 0.00 H new ATOM 0 HD22 LEU A 15 1.514 5.011 3.872 1.00 0.00 H new ATOM 0 HD23 LEU A 15 2.100 4.632 2.235 1.00 0.00 H new ATOM 213 N LYS A 16 0.976 6.605 0.927 1.00 0.00 N ATOM 214 CA LYS A 16 -0.443 6.879 0.731 1.00 0.00 C ATOM 215 C LYS A 16 -1.176 6.942 2.069 1.00 0.00 C ATOM 216 O LYS A 16 -0.648 6.514 3.096 1.00 0.00 O ATOM 217 CB LYS A 16 -1.072 5.808 -0.163 1.00 0.00 C ATOM 218 CG LYS A 16 -1.247 6.247 -1.607 1.00 0.00 C ATOM 219 CD LYS A 16 -1.352 5.055 -2.544 1.00 0.00 C ATOM 220 CE LYS A 16 -2.369 5.300 -3.647 1.00 0.00 C ATOM 221 NZ LYS A 16 -2.210 6.648 -4.259 1.00 0.00 N ATOM 0 H LYS A 16 1.309 5.757 0.469 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.537 7.849 0.242 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.450 4.913 -0.137 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.045 5.532 0.244 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -2.144 6.860 -1.696 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.404 6.871 -1.903 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -0.377 4.851 -2.986 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.636 4.169 -1.976 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -2.260 4.536 -4.417 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -3.376 5.202 -3.241 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -2.572 6.632 -5.234 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -2.743 7.347 -3.703 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -1.203 6.908 -4.268 1.00 0.00 H new ATOM 235 N PRO A 17 -2.408 7.479 2.075 1.00 0.00 N ATOM 236 CA PRO A 17 -3.213 7.597 3.296 1.00 0.00 C ATOM 237 C PRO A 17 -3.592 6.238 3.874 1.00 0.00 C ATOM 238 O PRO A 17 -3.836 5.284 3.136 1.00 0.00 O ATOM 239 CB PRO A 17 -4.466 8.348 2.835 1.00 0.00 C ATOM 240 CG PRO A 17 -4.535 8.119 1.365 1.00 0.00 C ATOM 241 CD PRO A 17 -3.111 8.014 0.896 1.00 0.00 C ATOM 0 HA PRO A 17 -2.667 8.105 4.091 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.358 7.971 3.335 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -4.396 9.411 3.066 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -5.089 7.208 1.137 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -5.051 8.939 0.866 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -3.018 7.351 0.036 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -2.713 8.983 0.595 1.00 0.00 H new ATOM 249 N ALA A 18 -3.642 6.159 5.200 1.00 0.00 N ATOM 250 CA ALA A 18 -3.994 4.918 5.878 1.00 0.00 C ATOM 251 C ALA A 18 -5.391 4.456 5.480 1.00 0.00 C ATOM 252 O ALA A 18 -6.388 5.085 5.834 1.00 0.00 O ATOM 253 CB ALA A 18 -3.904 5.098 7.386 1.00 0.00 C ATOM 0 H ALA A 18 -3.443 6.940 5.825 1.00 0.00 H new ATOM 0 HA ALA A 18 -3.284 4.149 5.573 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.169 4.164 7.880 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -2.886 5.377 7.659 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -4.592 5.883 7.700 1.00 0.00 H new ATOM 259 N GLY A 19 -5.455 3.353 4.742 1.00 0.00 N ATOM 260 CA GLY A 19 -6.735 2.824 4.307 1.00 0.00 C ATOM 261 C GLY A 19 -6.896 2.855 2.799 1.00 0.00 C ATOM 262 O GLY A 19 -8.016 2.877 2.289 1.00 0.00 O ATOM 0 H GLY A 19 -4.643 2.816 4.437 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.838 1.798 4.659 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.538 3.401 4.766 1.00 0.00 H new ATOM 266 N THR A 20 -5.775 2.857 2.083 1.00 0.00 N ATOM 267 CA THR A 20 -5.799 2.883 0.626 1.00 0.00 C ATOM 268 C THR A 20 -5.625 1.480 0.056 1.00 0.00 C ATOM 269 O THR A 20 -4.708 0.753 0.438 1.00 0.00 O ATOM 270 CB THR A 20 -4.699 3.802 0.093 1.00 0.00 C ATOM 271 OG1 THR A 20 -4.677 5.025 0.807 1.00 0.00 O ATOM 272 CG2 THR A 20 -4.854 4.132 -1.376 1.00 0.00 C ATOM 0 H THR A 20 -4.839 2.841 2.489 1.00 0.00 H new ATOM 0 HA THR A 20 -6.769 3.268 0.310 1.00 0.00 H new ATOM 0 HB THR A 20 -3.770 3.248 0.229 1.00 0.00 H new ATOM 0 HG1 THR A 20 -4.111 4.930 1.601 1.00 0.00 H new ATOM 0 HG21 THR A 20 -4.041 4.787 -1.689 1.00 0.00 H new ATOM 0 HG22 THR A 20 -4.825 3.212 -1.961 1.00 0.00 H new ATOM 0 HG23 THR A 20 -5.808 4.634 -1.537 1.00 0.00 H new ATOM 280 N THR A 21 -6.512 1.103 -0.859 1.00 0.00 N ATOM 281 CA THR A 21 -6.457 -0.215 -1.479 1.00 0.00 C ATOM 282 C THR A 21 -5.141 -0.412 -2.225 1.00 0.00 C ATOM 283 O THR A 21 -4.543 0.545 -2.714 1.00 0.00 O ATOM 284 CB THR A 21 -7.636 -0.403 -2.437 1.00 0.00 C ATOM 285 OG1 THR A 21 -8.258 0.838 -2.721 1.00 0.00 O ATOM 286 CG2 THR A 21 -8.698 -1.335 -1.896 1.00 0.00 C ATOM 0 H THR A 21 -7.277 1.692 -1.187 1.00 0.00 H new ATOM 0 HA THR A 21 -6.520 -0.963 -0.688 1.00 0.00 H new ATOM 0 HB THR A 21 -7.209 -0.843 -3.338 1.00 0.00 H new ATOM 0 HG1 THR A 21 -9.007 0.695 -3.336 1.00 0.00 H new ATOM 0 HG21 THR A 21 -9.506 -1.426 -2.622 1.00 0.00 H new ATOM 0 HG22 THR A 21 -8.262 -2.317 -1.714 1.00 0.00 H new ATOM 0 HG23 THR A 21 -9.093 -0.934 -0.962 1.00 0.00 H new ATOM 294 N CYS A 22 -4.698 -1.663 -2.308 1.00 0.00 N ATOM 295 CA CYS A 22 -3.454 -1.989 -2.995 1.00 0.00 C ATOM 296 C CYS A 22 -3.591 -3.291 -3.778 1.00 0.00 C ATOM 297 O CYS A 22 -3.207 -3.368 -4.945 1.00 0.00 O ATOM 298 CB CYS A 22 -2.303 -2.101 -1.992 1.00 0.00 C ATOM 299 SG CYS A 22 -2.734 -2.979 -0.454 1.00 0.00 S ATOM 0 H CYS A 22 -5.182 -2.467 -1.908 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.235 -1.184 -3.697 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.469 -2.616 -2.469 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.957 -1.099 -1.740 1.00 0.00 H new ATOM 304 N TRP A 23 -4.142 -4.311 -3.129 1.00 0.00 N ATOM 305 CA TRP A 23 -4.331 -5.610 -3.766 1.00 0.00 C ATOM 306 C TRP A 23 -5.741 -5.736 -4.334 1.00 0.00 C ATOM 307 O TRP A 23 -6.727 -5.554 -3.620 1.00 0.00 O ATOM 308 CB TRP A 23 -4.067 -6.736 -2.764 1.00 0.00 C ATOM 309 CG TRP A 23 -3.257 -7.861 -3.333 1.00 0.00 C ATOM 310 CD1 TRP A 23 -2.303 -7.775 -4.306 1.00 0.00 C ATOM 311 CD2 TRP A 23 -3.329 -9.243 -2.964 1.00 0.00 C ATOM 312 NE1 TRP A 23 -1.779 -9.018 -4.565 1.00 0.00 N ATOM 313 CE2 TRP A 23 -2.392 -9.936 -3.753 1.00 0.00 C ATOM 314 CE3 TRP A 23 -4.096 -9.962 -2.042 1.00 0.00 C ATOM 315 CZ2 TRP A 23 -2.202 -11.311 -3.648 1.00 0.00 C ATOM 316 CZ3 TRP A 23 -3.905 -11.327 -1.938 1.00 0.00 C ATOM 317 CH2 TRP A 23 -2.965 -11.989 -2.737 1.00 0.00 C ATOM 0 H TRP A 23 -4.466 -4.264 -2.163 1.00 0.00 H new ATOM 0 HA TRP A 23 -3.620 -5.692 -4.588 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -3.548 -6.327 -1.897 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -5.020 -7.128 -2.409 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -2.004 -6.862 -4.800 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -1.052 -9.224 -5.250 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -4.824 -9.460 -1.422 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -1.478 -11.824 -4.264 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -4.491 -11.892 -1.228 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -2.840 -13.057 -2.632 1.00 0.00 H new ATOM 328 N LYS A 24 -5.829 -6.047 -5.623 1.00 0.00 N ATOM 329 CA LYS A 24 -7.119 -6.196 -6.287 1.00 0.00 C ATOM 330 C LYS A 24 -7.204 -7.531 -7.020 1.00 0.00 C ATOM 331 O LYS A 24 -7.818 -7.628 -8.082 1.00 0.00 O ATOM 332 CB LYS A 24 -7.347 -5.046 -7.269 1.00 0.00 C ATOM 333 CG LYS A 24 -7.931 -3.801 -6.622 1.00 0.00 C ATOM 334 CD LYS A 24 -9.451 -3.821 -6.647 1.00 0.00 C ATOM 335 CE LYS A 24 -10.037 -3.189 -5.395 1.00 0.00 C ATOM 336 NZ LYS A 24 -10.395 -1.759 -5.610 1.00 0.00 N ATOM 0 H LYS A 24 -5.023 -6.201 -6.228 1.00 0.00 H new ATOM 0 HA LYS A 24 -7.897 -6.172 -5.523 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -6.399 -4.789 -7.741 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -8.017 -5.382 -8.060 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -7.584 -3.728 -5.591 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -7.569 -2.915 -7.143 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -9.809 -3.287 -7.527 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -9.801 -4.850 -6.735 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -10.924 -3.743 -5.090 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -9.318 -3.265 -4.579 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -10.791 -1.365 -4.733 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -9.544 -1.224 -5.877 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -11.100 -1.688 -6.371 1.00 0.00 H new ATOM 350 N THR A 25 -6.584 -8.557 -6.446 1.00 0.00 N ATOM 351 CA THR A 25 -6.591 -9.886 -7.046 1.00 0.00 C ATOM 352 C THR A 25 -8.013 -10.425 -7.156 1.00 0.00 C ATOM 353 O THR A 25 -8.958 -9.818 -6.652 1.00 0.00 O ATOM 354 CB THR A 25 -5.732 -10.845 -6.221 1.00 0.00 C ATOM 355 OG1 THR A 25 -4.780 -10.132 -5.452 1.00 0.00 O ATOM 356 CG2 THR A 25 -4.979 -11.851 -7.065 1.00 0.00 C ATOM 0 H THR A 25 -6.071 -8.494 -5.567 1.00 0.00 H new ATOM 0 HA THR A 25 -6.173 -9.807 -8.050 1.00 0.00 H new ATOM 0 HB THR A 25 -6.433 -11.382 -5.582 1.00 0.00 H new ATOM 0 HG1 THR A 25 -4.152 -10.763 -5.043 1.00 0.00 H new ATOM 0 HG21 THR A 25 -4.390 -12.500 -6.418 1.00 0.00 H new ATOM 0 HG22 THR A 25 -5.688 -12.452 -7.634 1.00 0.00 H new ATOM 0 HG23 THR A 25 -4.316 -11.326 -7.752 1.00 0.00 H new ATOM 364 N SER A 26 -8.156 -11.568 -7.818 1.00 0.00 N ATOM 365 CA SER A 26 -9.463 -12.190 -7.994 1.00 0.00 C ATOM 366 C SER A 26 -9.753 -13.178 -6.867 1.00 0.00 C ATOM 367 O SER A 26 -10.150 -14.317 -7.111 1.00 0.00 O ATOM 368 CB SER A 26 -9.533 -12.904 -9.346 1.00 0.00 C ATOM 369 OG SER A 26 -10.834 -12.821 -9.900 1.00 0.00 O ATOM 0 H SER A 26 -7.383 -12.082 -8.241 1.00 0.00 H new ATOM 0 HA SER A 26 -10.218 -11.405 -7.966 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.813 -12.460 -10.033 1.00 0.00 H new ATOM 0 HB3 SER A 26 -9.253 -13.950 -9.223 1.00 0.00 H new ATOM 0 HG SER A 26 -10.852 -13.283 -10.764 1.00 0.00 H new ATOM 375 N VAL A 27 -9.552 -12.732 -5.631 1.00 0.00 N ATOM 376 CA VAL A 27 -9.792 -13.574 -4.465 1.00 0.00 C ATOM 377 C VAL A 27 -10.150 -12.735 -3.245 1.00 0.00 C ATOM 378 O VAL A 27 -11.096 -13.045 -2.519 1.00 0.00 O ATOM 379 CB VAL A 27 -8.563 -14.442 -4.134 1.00 0.00 C ATOM 380 CG1 VAL A 27 -8.897 -15.449 -3.045 1.00 0.00 C ATOM 381 CG2 VAL A 27 -8.053 -15.145 -5.383 1.00 0.00 C ATOM 0 H VAL A 27 -9.223 -11.792 -5.411 1.00 0.00 H new ATOM 0 HA VAL A 27 -10.630 -14.225 -4.714 1.00 0.00 H new ATOM 0 HB VAL A 27 -7.771 -13.791 -3.763 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -8.016 -16.053 -2.825 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -9.209 -14.921 -2.144 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -9.706 -16.097 -3.384 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -7.185 -15.753 -5.129 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -8.838 -15.784 -5.787 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -7.770 -14.402 -6.129 1.00 0.00 H new ATOM 391 N SER A 28 -9.388 -11.672 -3.026 1.00 0.00 N ATOM 392 CA SER A 28 -9.620 -10.783 -1.894 1.00 0.00 C ATOM 393 C SER A 28 -8.676 -9.586 -1.939 1.00 0.00 C ATOM 394 O SER A 28 -7.455 -9.746 -1.958 1.00 0.00 O ATOM 395 CB SER A 28 -9.439 -11.541 -0.577 1.00 0.00 C ATOM 396 OG SER A 28 -10.297 -11.030 0.428 1.00 0.00 O ATOM 0 H SER A 28 -8.602 -11.403 -3.618 1.00 0.00 H new ATOM 0 HA SER A 28 -10.645 -10.417 -1.956 1.00 0.00 H new ATOM 0 HB2 SER A 28 -9.646 -12.600 -0.732 1.00 0.00 H new ATOM 0 HB3 SER A 28 -8.403 -11.463 -0.249 1.00 0.00 H new ATOM 0 HG SER A 28 -10.163 -11.532 1.259 1.00 0.00 H new ATOM 402 N SER A 29 -9.248 -8.387 -1.957 1.00 0.00 N ATOM 403 CA SER A 29 -8.457 -7.162 -2.000 1.00 0.00 C ATOM 404 C SER A 29 -8.028 -6.743 -0.598 1.00 0.00 C ATOM 405 O SER A 29 -8.631 -7.150 0.395 1.00 0.00 O ATOM 406 CB SER A 29 -9.256 -6.037 -2.659 1.00 0.00 C ATOM 407 OG SER A 29 -9.537 -6.337 -4.016 1.00 0.00 O ATOM 0 H SER A 29 -10.257 -8.237 -1.942 1.00 0.00 H new ATOM 0 HA SER A 29 -7.562 -7.357 -2.591 1.00 0.00 H new ATOM 0 HB2 SER A 29 -10.189 -5.884 -2.117 1.00 0.00 H new ATOM 0 HB3 SER A 29 -8.695 -5.105 -2.598 1.00 0.00 H new ATOM 0 HG SER A 29 -9.168 -7.217 -4.240 1.00 0.00 H new ATOM 413 N HIS A 30 -6.982 -5.926 -0.524 1.00 0.00 N ATOM 414 CA HIS A 30 -6.472 -5.450 0.757 1.00 0.00 C ATOM 415 C HIS A 30 -6.340 -3.931 0.760 1.00 0.00 C ATOM 416 O HIS A 30 -6.668 -3.267 -0.223 1.00 0.00 O ATOM 417 CB HIS A 30 -5.117 -6.093 1.059 1.00 0.00 C ATOM 418 CG HIS A 30 -5.205 -7.551 1.384 1.00 0.00 C ATOM 419 ND1 HIS A 30 -4.661 -8.104 2.524 1.00 0.00 N ATOM 420 CD2 HIS A 30 -5.780 -8.576 0.709 1.00 0.00 C ATOM 421 CE1 HIS A 30 -4.897 -9.404 2.537 1.00 0.00 C ATOM 422 NE2 HIS A 30 -5.574 -9.715 1.448 1.00 0.00 N ATOM 0 H HIS A 30 -6.471 -5.580 -1.336 1.00 0.00 H new ATOM 0 HA HIS A 30 -7.183 -5.735 1.532 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -4.461 -5.960 0.198 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -4.654 -5.570 1.896 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -4.155 -7.590 3.245 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -6.303 -8.509 -0.234 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -4.588 -10.095 3.308 1.00 0.00 H new ATOM 431 N TYR A 31 -5.857 -3.387 1.872 1.00 0.00 N ATOM 432 CA TYR A 31 -5.681 -1.945 2.004 1.00 0.00 C ATOM 433 C TYR A 31 -4.370 -1.618 2.711 1.00 0.00 C ATOM 434 O TYR A 31 -3.707 -2.504 3.251 1.00 0.00 O ATOM 435 CB TYR A 31 -6.854 -1.336 2.775 1.00 0.00 C ATOM 436 CG TYR A 31 -8.165 -1.383 2.023 1.00 0.00 C ATOM 437 CD1 TYR A 31 -8.814 -2.590 1.795 1.00 0.00 C ATOM 438 CD2 TYR A 31 -8.752 -0.220 1.541 1.00 0.00 C ATOM 439 CE1 TYR A 31 -10.012 -2.636 1.108 1.00 0.00 C ATOM 440 CE2 TYR A 31 -9.951 -0.258 0.853 1.00 0.00 C ATOM 441 CZ TYR A 31 -10.576 -1.468 0.639 1.00 0.00 C ATOM 442 OH TYR A 31 -11.769 -1.511 -0.045 1.00 0.00 O ATOM 0 H TYR A 31 -5.580 -3.923 2.695 1.00 0.00 H new ATOM 0 HA TYR A 31 -5.650 -1.516 1.003 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -6.969 -1.865 3.721 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -6.620 -0.299 3.015 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -8.375 -3.507 2.160 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -8.264 0.729 1.706 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -10.504 -3.582 0.939 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -10.395 0.655 0.485 1.00 0.00 H new ATOM 0 HH TYR A 31 -12.030 -0.603 -0.305 1.00 0.00 H new ATOM 452 N CYS A 32 -4.002 -0.341 2.705 1.00 0.00 N ATOM 453 CA CYS A 32 -2.771 0.103 3.347 1.00 0.00 C ATOM 454 C CYS A 32 -3.054 0.654 4.740 1.00 0.00 C ATOM 455 O CYS A 32 -4.157 1.126 5.019 1.00 0.00 O ATOM 456 CB CYS A 32 -2.082 1.171 2.494 1.00 0.00 C ATOM 457 SG CYS A 32 -1.453 0.557 0.898 1.00 0.00 S ATOM 0 H CYS A 32 -4.539 0.405 2.262 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.109 -0.758 3.443 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.786 1.982 2.307 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.253 1.594 3.061 1.00 0.00 H new ATOM 462 N THR A 33 -2.053 0.592 5.612 1.00 0.00 N ATOM 463 CA THR A 33 -2.196 1.086 6.976 1.00 0.00 C ATOM 464 C THR A 33 -1.358 2.343 7.196 1.00 0.00 C ATOM 465 O THR A 33 -1.007 2.675 8.328 1.00 0.00 O ATOM 466 CB THR A 33 -1.785 0.005 7.976 1.00 0.00 C ATOM 467 OG1 THR A 33 -2.003 0.443 9.306 1.00 0.00 O ATOM 468 CG2 THR A 33 -0.330 -0.395 7.858 1.00 0.00 C ATOM 0 H THR A 33 -1.134 0.204 5.398 1.00 0.00 H new ATOM 0 HA THR A 33 -3.244 1.341 7.133 1.00 0.00 H new ATOM 0 HB THR A 33 -2.405 -0.860 7.739 1.00 0.00 H new ATOM 0 HG1 THR A 33 -1.619 1.337 9.423 1.00 0.00 H new ATOM 0 HG21 THR A 33 -0.103 -1.165 8.595 1.00 0.00 H new ATOM 0 HG22 THR A 33 -0.139 -0.783 6.857 1.00 0.00 H new ATOM 0 HG23 THR A 33 0.302 0.475 8.036 1.00 0.00 H new ATOM 476 N GLY A 34 -1.041 3.040 6.107 1.00 0.00 N ATOM 477 CA GLY A 34 -0.247 4.252 6.207 1.00 0.00 C ATOM 478 C GLY A 34 1.053 4.041 6.960 1.00 0.00 C ATOM 479 O GLY A 34 1.588 4.972 7.560 1.00 0.00 O ATOM 0 H GLY A 34 -1.320 2.787 5.159 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -0.026 4.620 5.205 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -0.831 5.024 6.708 1.00 0.00 H new ATOM 483 N ARG A 35 1.560 2.813 6.929 1.00 0.00 N ATOM 484 CA ARG A 35 2.804 2.483 7.615 1.00 0.00 C ATOM 485 C ARG A 35 3.946 2.307 6.620 1.00 0.00 C ATOM 486 O ARG A 35 5.089 2.668 6.901 1.00 0.00 O ATOM 487 CB ARG A 35 2.632 1.208 8.443 1.00 0.00 C ATOM 488 CG ARG A 35 3.440 1.204 9.730 1.00 0.00 C ATOM 489 CD ARG A 35 2.949 2.269 10.698 1.00 0.00 C ATOM 490 NE ARG A 35 3.568 2.138 12.015 1.00 0.00 N ATOM 491 CZ ARG A 35 3.187 1.247 12.928 1.00 0.00 C ATOM 492 NH1 ARG A 35 2.191 0.408 12.671 1.00 0.00 N ATOM 493 NH2 ARG A 35 3.803 1.195 14.101 1.00 0.00 N ATOM 0 H ARG A 35 1.129 2.031 6.437 1.00 0.00 H new ATOM 0 HA ARG A 35 3.052 3.310 8.281 1.00 0.00 H new ATOM 0 HB2 ARG A 35 1.577 1.082 8.686 1.00 0.00 H new ATOM 0 HB3 ARG A 35 2.924 0.350 7.838 1.00 0.00 H new ATOM 0 HG2 ARG A 35 3.372 0.223 10.201 1.00 0.00 H new ATOM 0 HG3 ARG A 35 4.492 1.375 9.501 1.00 0.00 H new ATOM 0 HD2 ARG A 35 3.167 3.257 10.292 1.00 0.00 H new ATOM 0 HD3 ARG A 35 1.866 2.197 10.798 1.00 0.00 H new ATOM 0 HE ARG A 35 4.337 2.766 12.249 1.00 0.00 H new ATOM 0 HH11 ARG A 35 1.713 0.444 11.770 1.00 0.00 H new ATOM 0 HH12 ARG A 35 1.903 -0.273 13.374 1.00 0.00 H new ATOM 0 HH21 ARG A 35 4.569 1.838 14.304 1.00 0.00 H new ATOM 0 HH22 ARG A 35 3.511 0.512 14.800 1.00 0.00 H new ATOM 507 N SER A 36 3.629 1.751 5.457 1.00 0.00 N ATOM 508 CA SER A 36 4.628 1.527 4.419 1.00 0.00 C ATOM 509 C SER A 36 3.969 1.405 3.048 1.00 0.00 C ATOM 510 O SER A 36 2.748 1.292 2.944 1.00 0.00 O ATOM 511 CB SER A 36 5.436 0.264 4.723 1.00 0.00 C ATOM 512 OG SER A 36 6.252 -0.097 3.622 1.00 0.00 O ATOM 0 H SER A 36 2.688 1.447 5.209 1.00 0.00 H new ATOM 0 HA SER A 36 5.300 2.385 4.405 1.00 0.00 H new ATOM 0 HB2 SER A 36 6.059 0.430 5.602 1.00 0.00 H new ATOM 0 HB3 SER A 36 4.759 -0.556 4.962 1.00 0.00 H new ATOM 0 HG SER A 36 6.759 -0.906 3.842 1.00 0.00 H new ATOM 518 N CYS A 37 4.786 1.430 2.000 1.00 0.00 N ATOM 519 CA CYS A 37 4.281 1.322 0.636 1.00 0.00 C ATOM 520 C CYS A 37 3.844 -0.106 0.328 1.00 0.00 C ATOM 521 O CYS A 37 2.949 -0.330 -0.486 1.00 0.00 O ATOM 522 CB CYS A 37 5.351 1.767 -0.363 1.00 0.00 C ATOM 523 SG CYS A 37 6.238 3.284 0.119 1.00 0.00 S ATOM 0 H CYS A 37 5.799 1.524 2.069 1.00 0.00 H new ATOM 0 HA CYS A 37 3.413 1.975 0.544 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.074 0.961 -0.487 1.00 0.00 H new ATOM 0 HB3 CYS A 37 4.882 1.927 -1.334 1.00 0.00 H new ATOM 528 N GLU A 38 4.482 -1.070 0.985 1.00 0.00 N ATOM 529 CA GLU A 38 4.159 -2.478 0.780 1.00 0.00 C ATOM 530 C GLU A 38 2.704 -2.761 1.139 1.00 0.00 C ATOM 531 O GLU A 38 2.205 -2.292 2.162 1.00 0.00 O ATOM 532 CB GLU A 38 5.085 -3.362 1.617 1.00 0.00 C ATOM 533 CG GLU A 38 5.277 -4.756 1.044 1.00 0.00 C ATOM 534 CD GLU A 38 6.702 -5.254 1.186 1.00 0.00 C ATOM 535 OE1 GLU A 38 6.888 -6.473 1.383 1.00 0.00 O ATOM 536 OE2 GLU A 38 7.632 -4.424 1.101 1.00 0.00 O ATOM 0 H GLU A 38 5.225 -0.902 1.663 1.00 0.00 H new ATOM 0 HA GLU A 38 4.304 -2.708 -0.275 1.00 0.00 H new ATOM 0 HB2 GLU A 38 6.057 -2.877 1.703 1.00 0.00 H new ATOM 0 HB3 GLU A 38 4.680 -3.445 2.626 1.00 0.00 H new ATOM 0 HG2 GLU A 38 4.602 -5.448 1.548 1.00 0.00 H new ATOM 0 HG3 GLU A 38 5.001 -4.753 -0.010 1.00 0.00 H new ATOM 543 N CYS A 39 2.030 -3.531 0.292 1.00 0.00 N ATOM 544 CA CYS A 39 0.632 -3.878 0.520 1.00 0.00 C ATOM 545 C CYS A 39 0.512 -4.997 1.554 1.00 0.00 C ATOM 546 O CYS A 39 1.022 -6.098 1.346 1.00 0.00 O ATOM 547 CB CYS A 39 -0.026 -4.309 -0.792 1.00 0.00 C ATOM 548 SG CYS A 39 -1.783 -4.764 -0.630 1.00 0.00 S ATOM 0 H CYS A 39 2.429 -3.927 -0.559 1.00 0.00 H new ATOM 0 HA CYS A 39 0.120 -2.995 0.904 1.00 0.00 H new ATOM 0 HB2 CYS A 39 0.063 -3.497 -1.514 1.00 0.00 H new ATOM 0 HB3 CYS A 39 0.522 -5.159 -1.199 1.00 0.00 H new ATOM 553 N PRO A 40 -0.164 -4.733 2.688 1.00 0.00 N ATOM 554 CA PRO A 40 -0.342 -5.731 3.749 1.00 0.00 C ATOM 555 C PRO A 40 -0.895 -7.049 3.218 1.00 0.00 C ATOM 556 O PRO A 40 -1.645 -7.071 2.242 1.00 0.00 O ATOM 557 CB PRO A 40 -1.348 -5.072 4.694 1.00 0.00 C ATOM 558 CG PRO A 40 -1.168 -3.610 4.477 1.00 0.00 C ATOM 559 CD PRO A 40 -0.807 -3.449 3.026 1.00 0.00 C ATOM 0 HA PRO A 40 0.603 -5.990 4.226 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -2.368 -5.384 4.467 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -1.155 -5.345 5.731 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -2.081 -3.065 4.715 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -0.383 -3.213 5.121 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -1.688 -3.267 2.411 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -0.131 -2.608 2.871 1.00 0.00 H new ATOM 567 N SER A 41 -0.519 -8.147 3.866 1.00 0.00 N ATOM 568 CA SER A 41 -0.977 -9.470 3.459 1.00 0.00 C ATOM 569 C SER A 41 -2.149 -9.929 4.321 1.00 0.00 C ATOM 570 O SER A 41 -2.327 -11.124 4.559 1.00 0.00 O ATOM 571 CB SER A 41 0.167 -10.481 3.554 1.00 0.00 C ATOM 572 OG SER A 41 -0.175 -11.700 2.919 1.00 0.00 O ATOM 0 H SER A 41 0.102 -8.146 4.675 1.00 0.00 H new ATOM 0 HA SER A 41 -1.313 -9.408 2.424 1.00 0.00 H new ATOM 0 HB2 SER A 41 1.063 -10.066 3.092 1.00 0.00 H new ATOM 0 HB3 SER A 41 0.406 -10.667 4.601 1.00 0.00 H new ATOM 0 HG SER A 41 -1.049 -12.003 3.242 1.00 0.00 H new ATOM 578 N TYR A 42 -2.947 -8.973 4.785 1.00 0.00 N ATOM 579 CA TYR A 42 -4.103 -9.279 5.620 1.00 0.00 C ATOM 580 C TYR A 42 -5.221 -8.264 5.396 1.00 0.00 C ATOM 581 O TYR A 42 -4.961 -7.096 5.105 1.00 0.00 O ATOM 582 CB TYR A 42 -3.702 -9.296 7.096 1.00 0.00 C ATOM 583 CG TYR A 42 -2.843 -8.121 7.505 1.00 0.00 C ATOM 584 CD1 TYR A 42 -1.457 -8.206 7.479 1.00 0.00 C ATOM 585 CD2 TYR A 42 -3.419 -6.925 7.916 1.00 0.00 C ATOM 586 CE1 TYR A 42 -0.669 -7.134 7.852 1.00 0.00 C ATOM 587 CE2 TYR A 42 -2.638 -5.848 8.290 1.00 0.00 C ATOM 588 CZ TYR A 42 -1.264 -5.958 8.256 1.00 0.00 C ATOM 589 OH TYR A 42 -0.483 -4.888 8.628 1.00 0.00 O ATOM 0 H TYR A 42 -2.814 -7.979 4.597 1.00 0.00 H new ATOM 0 HA TYR A 42 -4.471 -10.266 5.339 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -4.604 -9.306 7.708 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -3.163 -10.220 7.307 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -0.987 -9.125 7.162 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -4.495 -6.836 7.944 1.00 0.00 H new ATOM 0 HE1 TYR A 42 0.408 -7.217 7.827 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -3.101 -4.925 8.607 1.00 0.00 H new ATOM 0 HH TYR A 42 -1.058 -4.137 8.884 1.00 0.00 H new ATOM 599 N PRO A 43 -6.487 -8.698 5.529 1.00 0.00 N ATOM 600 CA PRO A 43 -7.645 -7.820 5.339 1.00 0.00 C ATOM 601 C PRO A 43 -7.793 -6.805 6.467 1.00 0.00 C ATOM 602 O PRO A 43 -8.310 -7.123 7.538 1.00 0.00 O ATOM 603 CB PRO A 43 -8.828 -8.790 5.333 1.00 0.00 C ATOM 604 CG PRO A 43 -8.363 -9.957 6.133 1.00 0.00 C ATOM 605 CD PRO A 43 -6.886 -10.076 5.873 1.00 0.00 C ATOM 0 HA PRO A 43 -7.561 -7.224 4.430 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -9.715 -8.336 5.774 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -9.093 -9.086 4.318 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -8.561 -9.807 7.194 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -8.886 -10.866 5.837 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -6.352 -10.442 6.750 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -6.676 -10.770 5.059 1.00 0.00 H new ATOM 613 N GLY A 44 -7.337 -5.581 6.219 1.00 0.00 N ATOM 614 CA GLY A 44 -7.428 -4.538 7.224 1.00 0.00 C ATOM 615 C GLY A 44 -7.860 -3.207 6.640 1.00 0.00 C ATOM 616 O GLY A 44 -7.696 -2.177 7.327 1.00 0.00 O ATOM 617 OXT GLY A 44 -8.362 -3.195 5.497 1.00 0.00 O ATOM 0 H GLY A 44 -6.906 -5.293 5.340 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -8.137 -4.841 7.994 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -6.460 -4.421 7.711 1.00 0.00 H new