USER MOD reduce.3.24.130724 H: found=0, std=0, add=268, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 263 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= -0.208 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ -171:sc= -0.206 (180deg=-0.31) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 95:sc= 1.18 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.0494 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0.0352 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot -160:sc= 1.45 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 HIS : no HD1:sc= -0.0255 K(o=-0.026,f=-0.68) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -122:sc= -0.746 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 53:sc= -1.25! USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 42 N CYS A 4 10.831 9.725 -3.669 1.00 0.00 N ATOM 43 CA CYS A 4 10.633 8.634 -4.616 1.00 0.00 C ATOM 44 C CYS A 4 9.597 7.643 -4.096 1.00 0.00 C ATOM 45 O CYS A 4 8.774 7.132 -4.855 1.00 0.00 O ATOM 46 CB CYS A 4 11.956 7.914 -4.882 1.00 0.00 C ATOM 47 SG CYS A 4 11.850 6.610 -6.151 1.00 0.00 S ATOM 0 HA CYS A 4 10.265 9.060 -5.550 1.00 0.00 H new ATOM 0 HB2 CYS A 4 12.701 8.647 -5.191 1.00 0.00 H new ATOM 0 HB3 CYS A 4 12.311 7.472 -3.951 1.00 0.00 H new ATOM 52 N THR A 5 9.645 7.377 -2.796 1.00 0.00 N ATOM 53 CA THR A 5 8.712 6.447 -2.170 1.00 0.00 C ATOM 54 C THR A 5 8.854 5.049 -2.765 1.00 0.00 C ATOM 55 O THR A 5 8.543 4.827 -3.935 1.00 0.00 O ATOM 56 CB THR A 5 7.275 6.942 -2.339 1.00 0.00 C ATOM 57 OG1 THR A 5 7.247 8.345 -2.531 1.00 0.00 O ATOM 58 CG2 THR A 5 6.388 6.623 -1.155 1.00 0.00 C ATOM 0 H THR A 5 10.320 7.792 -2.154 1.00 0.00 H new ATOM 0 HA THR A 5 8.949 6.395 -1.107 1.00 0.00 H new ATOM 0 HB THR A 5 6.890 6.416 -3.213 1.00 0.00 H new ATOM 0 HG1 THR A 5 6.319 8.642 -2.639 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.383 7.002 -1.341 1.00 0.00 H new ATOM 0 HG22 THR A 5 6.348 5.543 -1.011 1.00 0.00 H new ATOM 0 HG23 THR A 5 6.793 7.094 -0.259 1.00 0.00 H new ATOM 66 N THR A 6 9.326 4.111 -1.951 1.00 0.00 N ATOM 67 CA THR A 6 9.510 2.734 -2.396 1.00 0.00 C ATOM 68 C THR A 6 8.866 1.756 -1.419 1.00 0.00 C ATOM 69 O THR A 6 8.748 2.041 -0.227 1.00 0.00 O ATOM 70 CB THR A 6 10.999 2.418 -2.545 1.00 0.00 C ATOM 71 OG1 THR A 6 11.697 2.721 -1.351 1.00 0.00 O ATOM 72 CG2 THR A 6 11.663 3.181 -3.671 1.00 0.00 C ATOM 0 H THR A 6 9.588 4.279 -0.980 1.00 0.00 H new ATOM 0 HA THR A 6 9.024 2.624 -3.366 1.00 0.00 H new ATOM 0 HB THR A 6 11.047 1.353 -2.772 1.00 0.00 H new ATOM 0 HG1 THR A 6 12.647 2.511 -1.465 1.00 0.00 H new ATOM 0 HG21 THR A 6 12.718 2.910 -3.722 1.00 0.00 H new ATOM 0 HG22 THR A 6 11.179 2.931 -4.615 1.00 0.00 H new ATOM 0 HG23 THR A 6 11.572 4.252 -3.488 1.00 0.00 H new ATOM 80 N GLY A 7 8.450 0.602 -1.932 1.00 0.00 N ATOM 81 CA GLY A 7 7.823 -0.400 -1.090 1.00 0.00 C ATOM 82 C GLY A 7 7.008 -1.401 -1.888 1.00 0.00 C ATOM 83 O GLY A 7 6.933 -1.306 -3.113 1.00 0.00 O ATOM 0 H GLY A 7 8.536 0.343 -2.915 1.00 0.00 H new ATOM 0 HA2 GLY A 7 8.591 -0.929 -0.526 1.00 0.00 H new ATOM 0 HA3 GLY A 7 7.177 0.093 -0.363 1.00 0.00 H new ATOM 87 N PRO A 8 6.380 -2.380 -1.216 1.00 0.00 N ATOM 88 CA PRO A 8 5.567 -3.401 -1.883 1.00 0.00 C ATOM 89 C PRO A 8 4.250 -2.842 -2.412 1.00 0.00 C ATOM 90 O PRO A 8 3.680 -3.369 -3.367 1.00 0.00 O ATOM 91 CB PRO A 8 5.307 -4.425 -0.777 1.00 0.00 C ATOM 92 CG PRO A 8 5.387 -3.642 0.487 1.00 0.00 C ATOM 93 CD PRO A 8 6.416 -2.570 0.247 1.00 0.00 C ATOM 0 HA PRO A 8 6.070 -3.815 -2.757 1.00 0.00 H new ATOM 0 HB2 PRO A 8 4.329 -4.893 -0.892 1.00 0.00 H new ATOM 0 HB3 PRO A 8 6.047 -5.225 -0.795 1.00 0.00 H new ATOM 0 HG2 PRO A 8 4.420 -3.206 0.737 1.00 0.00 H new ATOM 0 HG3 PRO A 8 5.675 -4.279 1.323 1.00 0.00 H new ATOM 0 HD2 PRO A 8 6.169 -1.650 0.777 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.404 -2.879 0.588 1.00 0.00 H new ATOM 101 N CYS A 9 3.771 -1.772 -1.785 1.00 0.00 N ATOM 102 CA CYS A 9 2.520 -1.143 -2.193 1.00 0.00 C ATOM 103 C CYS A 9 2.778 0.005 -3.165 1.00 0.00 C ATOM 104 O CYS A 9 2.209 1.089 -3.027 1.00 0.00 O ATOM 105 CB CYS A 9 1.758 -0.633 -0.968 1.00 0.00 C ATOM 106 SG CYS A 9 -0.032 -0.971 -1.011 1.00 0.00 S ATOM 0 H CYS A 9 4.230 -1.323 -0.993 1.00 0.00 H new ATOM 0 HA CYS A 9 1.914 -1.893 -2.701 1.00 0.00 H new ATOM 0 HB2 CYS A 9 2.182 -1.090 -0.074 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.912 0.442 -0.880 1.00 0.00 H new ATOM 111 N CYS A 10 3.638 -0.239 -4.148 1.00 0.00 N ATOM 112 CA CYS A 10 3.970 0.774 -5.143 1.00 0.00 C ATOM 113 C CYS A 10 4.929 0.216 -6.189 1.00 0.00 C ATOM 114 O CYS A 10 5.535 -0.837 -5.991 1.00 0.00 O ATOM 115 CB CYS A 10 4.590 1.999 -4.468 1.00 0.00 C ATOM 116 SG CYS A 10 5.970 1.611 -3.344 1.00 0.00 S ATOM 0 H CYS A 10 4.118 -1.130 -4.277 1.00 0.00 H new ATOM 0 HA CYS A 10 3.048 1.071 -5.643 1.00 0.00 H new ATOM 0 HB2 CYS A 10 4.945 2.684 -5.238 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.815 2.523 -3.908 1.00 0.00 H new ATOM 121 N ARG A 11 5.061 0.928 -7.303 1.00 0.00 N ATOM 122 CA ARG A 11 5.946 0.503 -8.382 1.00 0.00 C ATOM 123 C ARG A 11 7.256 1.283 -8.350 1.00 0.00 C ATOM 124 O ARG A 11 7.541 1.997 -7.388 1.00 0.00 O ATOM 125 CB ARG A 11 5.256 0.686 -9.736 1.00 0.00 C ATOM 126 CG ARG A 11 5.001 2.140 -10.099 1.00 0.00 C ATOM 127 CD ARG A 11 4.078 2.260 -11.301 1.00 0.00 C ATOM 128 NE ARG A 11 2.689 2.479 -10.904 1.00 0.00 N ATOM 129 CZ ARG A 11 1.723 2.833 -11.749 1.00 0.00 C ATOM 130 NH1 ARG A 11 1.991 3.010 -13.037 1.00 0.00 N ATOM 131 NH2 ARG A 11 0.486 3.012 -11.306 1.00 0.00 N ATOM 0 H ARG A 11 4.567 1.802 -7.483 1.00 0.00 H new ATOM 0 HA ARG A 11 6.173 -0.554 -8.240 1.00 0.00 H new ATOM 0 HB2 ARG A 11 5.870 0.229 -10.512 1.00 0.00 H new ATOM 0 HB3 ARG A 11 4.306 0.151 -9.725 1.00 0.00 H new ATOM 0 HG2 ARG A 11 4.560 2.657 -9.247 1.00 0.00 H new ATOM 0 HG3 ARG A 11 5.948 2.634 -10.316 1.00 0.00 H new ATOM 0 HD2 ARG A 11 4.409 3.085 -11.932 1.00 0.00 H new ATOM 0 HD3 ARG A 11 4.145 1.353 -11.902 1.00 0.00 H new ATOM 0 HE ARG A 11 2.445 2.353 -9.922 1.00 0.00 H new ATOM 0 HH11 ARG A 11 2.941 2.875 -13.384 1.00 0.00 H new ATOM 0 HH12 ARG A 11 1.247 3.281 -13.680 1.00 0.00 H new ATOM 0 HH21 ARG A 11 0.274 2.878 -10.317 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -0.254 3.283 -11.954 1.00 0.00 H new ATOM 145 N GLN A 12 8.052 1.142 -9.406 1.00 0.00 N ATOM 146 CA GLN A 12 9.334 1.833 -9.498 1.00 0.00 C ATOM 147 C GLN A 12 9.154 3.341 -9.359 1.00 0.00 C ATOM 148 O GLN A 12 8.970 4.049 -10.350 1.00 0.00 O ATOM 149 CB GLN A 12 10.015 1.510 -10.829 1.00 0.00 C ATOM 150 CG GLN A 12 11.531 1.445 -10.736 1.00 0.00 C ATOM 151 CD GLN A 12 12.200 2.715 -11.223 1.00 0.00 C ATOM 152 OE1 GLN A 12 12.466 3.630 -10.443 1.00 0.00 O ATOM 153 NE2 GLN A 12 12.475 2.779 -12.521 1.00 0.00 N ATOM 0 H GLN A 12 7.831 0.555 -10.210 1.00 0.00 H new ATOM 0 HA GLN A 12 9.964 1.485 -8.679 1.00 0.00 H new ATOM 0 HB2 GLN A 12 9.640 0.555 -11.197 1.00 0.00 H new ATOM 0 HB3 GLN A 12 9.736 2.266 -11.563 1.00 0.00 H new ATOM 0 HG2 GLN A 12 11.820 1.260 -9.701 1.00 0.00 H new ATOM 0 HG3 GLN A 12 11.891 0.601 -11.323 1.00 0.00 H new ATOM 0 HE21 GLN A 12 12.237 1.997 -13.132 1.00 0.00 H new ATOM 0 HE22 GLN A 12 12.924 3.610 -12.907 1.00 0.00 H new ATOM 162 N CYS A 13 9.209 3.827 -8.123 1.00 0.00 N ATOM 163 CA CYS A 13 9.053 5.251 -7.851 1.00 0.00 C ATOM 164 C CYS A 13 7.665 5.735 -8.262 1.00 0.00 C ATOM 165 O CYS A 13 7.529 6.643 -9.084 1.00 0.00 O ATOM 166 CB CYS A 13 10.129 6.054 -8.587 1.00 0.00 C ATOM 167 SG CYS A 13 10.775 7.472 -7.642 1.00 0.00 S ATOM 0 H CYS A 13 9.361 3.254 -7.293 1.00 0.00 H new ATOM 0 HA CYS A 13 9.167 5.406 -6.778 1.00 0.00 H new ATOM 0 HB2 CYS A 13 10.956 5.390 -8.836 1.00 0.00 H new ATOM 0 HB3 CYS A 13 9.717 6.416 -9.529 1.00 0.00 H new ATOM 172 N LYS A 14 6.637 5.124 -7.684 1.00 0.00 N ATOM 173 CA LYS A 14 5.259 5.491 -7.988 1.00 0.00 C ATOM 174 C LYS A 14 4.282 4.696 -7.126 1.00 0.00 C ATOM 175 O LYS A 14 4.237 3.468 -7.195 1.00 0.00 O ATOM 176 CB LYS A 14 4.961 5.256 -9.471 1.00 0.00 C ATOM 177 CG LYS A 14 5.056 6.515 -10.317 1.00 0.00 C ATOM 178 CD LYS A 14 4.015 6.521 -11.425 1.00 0.00 C ATOM 179 CE LYS A 14 2.757 7.264 -11.002 1.00 0.00 C ATOM 180 NZ LYS A 14 2.137 6.662 -9.790 1.00 0.00 N ATOM 0 H LYS A 14 6.732 4.372 -7.002 1.00 0.00 H new ATOM 0 HA LYS A 14 5.133 6.550 -7.764 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.658 4.513 -9.860 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.960 4.836 -9.570 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.920 7.392 -9.684 1.00 0.00 H new ATOM 0 HG3 LYS A 14 6.053 6.588 -10.752 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.433 6.989 -12.316 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.761 5.495 -11.693 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.001 8.308 -10.804 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.037 7.254 -11.821 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.207 7.097 -9.623 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.020 5.638 -9.932 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.750 6.830 -8.967 1.00 0.00 H new ATOM 194 N LEU A 15 3.504 5.405 -6.315 1.00 0.00 N ATOM 195 CA LEU A 15 2.529 4.765 -5.440 1.00 0.00 C ATOM 196 C LEU A 15 1.250 4.431 -6.201 1.00 0.00 C ATOM 197 O LEU A 15 0.762 5.232 -6.998 1.00 0.00 O ATOM 198 CB LEU A 15 2.207 5.669 -4.249 1.00 0.00 C ATOM 199 CG LEU A 15 1.943 7.136 -4.599 1.00 0.00 C ATOM 200 CD1 LEU A 15 0.791 7.685 -3.771 1.00 0.00 C ATOM 201 CD2 LEU A 15 3.199 7.969 -4.387 1.00 0.00 C ATOM 0 H LEU A 15 3.530 6.422 -6.246 1.00 0.00 H new ATOM 0 HA LEU A 15 2.965 3.836 -5.073 1.00 0.00 H new ATOM 0 HB2 LEU A 15 1.331 5.271 -3.737 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.037 5.624 -3.544 1.00 0.00 H new ATOM 0 HG LEU A 15 1.666 7.194 -5.652 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.619 8.729 -4.034 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -0.110 7.106 -3.973 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.038 7.614 -2.712 1.00 0.00 H new ATOM 0 HD21 LEU A 15 2.993 9.009 -4.641 1.00 0.00 H new ATOM 0 HD22 LEU A 15 3.507 7.904 -3.343 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.998 7.591 -5.025 1.00 0.00 H new ATOM 213 N LYS A 16 0.713 3.241 -5.950 1.00 0.00 N ATOM 214 CA LYS A 16 -0.510 2.799 -6.611 1.00 0.00 C ATOM 215 C LYS A 16 -1.728 3.530 -6.051 1.00 0.00 C ATOM 216 O LYS A 16 -1.670 4.110 -4.967 1.00 0.00 O ATOM 217 CB LYS A 16 -0.686 1.289 -6.445 1.00 0.00 C ATOM 218 CG LYS A 16 0.236 0.468 -7.332 1.00 0.00 C ATOM 219 CD LYS A 16 0.060 -1.023 -7.089 1.00 0.00 C ATOM 220 CE LYS A 16 0.210 -1.818 -8.375 1.00 0.00 C ATOM 221 NZ LYS A 16 -1.110 -2.154 -8.977 1.00 0.00 N ATOM 0 H LYS A 16 1.105 2.566 -5.294 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.425 3.034 -7.672 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.506 1.023 -5.403 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.720 1.025 -6.667 1.00 0.00 H new ATOM 0 HG2 LYS A 16 0.032 0.694 -8.379 1.00 0.00 H new ATOM 0 HG3 LYS A 16 1.272 0.749 -7.141 1.00 0.00 H new ATOM 0 HD2 LYS A 16 0.797 -1.364 -6.361 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -0.924 -1.209 -6.658 1.00 0.00 H new ATOM 0 HE2 LYS A 16 0.800 -1.244 -9.090 1.00 0.00 H new ATOM 0 HE3 LYS A 16 0.761 -2.736 -8.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -0.964 -2.696 -9.852 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -1.663 -2.723 -8.305 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -1.626 -1.277 -9.195 1.00 0.00 H new ATOM 235 N PRO A 17 -2.853 3.511 -6.787 1.00 0.00 N ATOM 236 CA PRO A 17 -4.088 4.174 -6.359 1.00 0.00 C ATOM 237 C PRO A 17 -4.507 3.767 -4.951 1.00 0.00 C ATOM 238 O PRO A 17 -4.318 2.621 -4.543 1.00 0.00 O ATOM 239 CB PRO A 17 -5.122 3.698 -7.382 1.00 0.00 C ATOM 240 CG PRO A 17 -4.327 3.359 -8.595 1.00 0.00 C ATOM 241 CD PRO A 17 -3.007 2.841 -8.092 1.00 0.00 C ATOM 0 HA PRO A 17 -3.975 5.257 -6.320 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.672 2.832 -7.015 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -5.856 4.476 -7.594 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -4.837 2.608 -9.199 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -4.187 4.235 -9.228 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -3.014 1.756 -7.988 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -2.192 3.091 -8.771 1.00 0.00 H new ATOM 249 N ALA A 18 -5.076 4.713 -4.212 1.00 0.00 N ATOM 250 CA ALA A 18 -5.523 4.454 -2.849 1.00 0.00 C ATOM 251 C ALA A 18 -6.583 3.359 -2.817 1.00 0.00 C ATOM 252 O ALA A 18 -7.596 3.441 -3.512 1.00 0.00 O ATOM 253 CB ALA A 18 -6.061 5.730 -2.220 1.00 0.00 C ATOM 0 H ALA A 18 -5.239 5.667 -4.535 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.666 4.109 -2.271 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -6.391 5.523 -1.202 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -5.275 6.485 -2.200 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -6.903 6.098 -2.807 1.00 0.00 H new ATOM 259 N GLY A 19 -6.342 2.333 -2.007 1.00 0.00 N ATOM 260 CA GLY A 19 -7.286 1.235 -1.900 1.00 0.00 C ATOM 261 C GLY A 19 -6.897 0.049 -2.760 1.00 0.00 C ATOM 262 O GLY A 19 -7.760 -0.656 -3.284 1.00 0.00 O ATOM 0 H GLY A 19 -5.511 2.242 -1.423 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.354 0.918 -0.859 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.277 1.582 -2.192 1.00 0.00 H new ATOM 266 N THR A 20 -5.595 -0.173 -2.906 1.00 0.00 N ATOM 267 CA THR A 20 -5.093 -1.282 -3.708 1.00 0.00 C ATOM 268 C THR A 20 -4.706 -2.462 -2.823 1.00 0.00 C ATOM 269 O THR A 20 -3.785 -2.367 -2.012 1.00 0.00 O ATOM 270 CB THR A 20 -3.889 -0.835 -4.539 1.00 0.00 C ATOM 271 OG1 THR A 20 -4.227 0.270 -5.357 1.00 0.00 O ATOM 272 CG2 THR A 20 -3.345 -1.923 -5.439 1.00 0.00 C ATOM 0 H THR A 20 -4.868 0.401 -2.479 1.00 0.00 H new ATOM 0 HA THR A 20 -5.890 -1.601 -4.380 1.00 0.00 H new ATOM 0 HB THR A 20 -3.121 -0.569 -3.813 1.00 0.00 H new ATOM 0 HG1 THR A 20 -3.987 1.102 -4.898 1.00 0.00 H new ATOM 0 HG21 THR A 20 -2.493 -1.539 -6.000 1.00 0.00 H new ATOM 0 HG22 THR A 20 -3.028 -2.772 -4.833 1.00 0.00 H new ATOM 0 HG23 THR A 20 -4.122 -2.243 -6.133 1.00 0.00 H new ATOM 280 N THR A 21 -5.414 -3.575 -2.985 1.00 0.00 N ATOM 281 CA THR A 21 -5.144 -4.774 -2.200 1.00 0.00 C ATOM 282 C THR A 21 -3.719 -5.267 -2.433 1.00 0.00 C ATOM 283 O THR A 21 -3.369 -5.689 -3.535 1.00 0.00 O ATOM 284 CB THR A 21 -6.141 -5.878 -2.557 1.00 0.00 C ATOM 285 OG1 THR A 21 -6.522 -5.789 -3.918 1.00 0.00 O ATOM 286 CG2 THR A 21 -7.403 -5.835 -1.723 1.00 0.00 C ATOM 0 H THR A 21 -6.179 -3.672 -3.653 1.00 0.00 H new ATOM 0 HA THR A 21 -5.255 -4.520 -1.146 1.00 0.00 H new ATOM 0 HB THR A 21 -5.621 -6.814 -2.354 1.00 0.00 H new ATOM 0 HG1 THR A 21 -7.158 -6.504 -4.127 1.00 0.00 H new ATOM 0 HG21 THR A 21 -8.067 -6.644 -2.026 1.00 0.00 H new ATOM 0 HG22 THR A 21 -7.147 -5.951 -0.670 1.00 0.00 H new ATOM 0 HG23 THR A 21 -7.905 -4.879 -1.871 1.00 0.00 H new ATOM 294 N CYS A 22 -2.900 -5.208 -1.387 1.00 0.00 N ATOM 295 CA CYS A 22 -1.512 -5.648 -1.477 1.00 0.00 C ATOM 296 C CYS A 22 -1.247 -6.813 -0.530 1.00 0.00 C ATOM 297 O CYS A 22 -0.547 -7.763 -0.879 1.00 0.00 O ATOM 298 CB CYS A 22 -0.567 -4.489 -1.156 1.00 0.00 C ATOM 299 SG CYS A 22 -0.702 -3.872 0.553 1.00 0.00 S ATOM 0 H CYS A 22 -3.173 -4.860 -0.468 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.329 -5.985 -2.497 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.459 -4.810 -1.335 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.769 -3.668 -1.844 1.00 0.00 H new ATOM 304 N TRP A 23 -1.812 -6.733 0.671 1.00 0.00 N ATOM 305 CA TRP A 23 -1.636 -7.782 1.670 1.00 0.00 C ATOM 306 C TRP A 23 -2.967 -8.451 1.996 1.00 0.00 C ATOM 307 O TRP A 23 -3.947 -7.781 2.323 1.00 0.00 O ATOM 308 CB TRP A 23 -1.017 -7.203 2.943 1.00 0.00 C ATOM 309 CG TRP A 23 -0.204 -8.198 3.714 1.00 0.00 C ATOM 310 CD1 TRP A 23 0.798 -8.988 3.229 1.00 0.00 C ATOM 311 CD2 TRP A 23 -0.325 -8.510 5.106 1.00 0.00 C ATOM 312 NE1 TRP A 23 1.309 -9.772 4.235 1.00 0.00 N ATOM 313 CE2 TRP A 23 0.636 -9.497 5.397 1.00 0.00 C ATOM 314 CE3 TRP A 23 -1.151 -8.050 6.136 1.00 0.00 C ATOM 315 CZ2 TRP A 23 0.792 -10.031 6.674 1.00 0.00 C ATOM 316 CZ3 TRP A 23 -0.995 -8.581 7.402 1.00 0.00 C ATOM 317 CH2 TRP A 23 -0.030 -9.562 7.662 1.00 0.00 C ATOM 0 H TRP A 23 -2.395 -5.954 0.976 1.00 0.00 H new ATOM 0 HA TRP A 23 -0.964 -8.534 1.257 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -0.385 -6.355 2.678 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -1.812 -6.820 3.583 1.00 0.00 H new ATOM 0 HD1 TRP A 23 1.139 -8.996 2.204 1.00 0.00 H new ATOM 0 HE1 TRP A 23 2.066 -10.448 4.134 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -1.898 -7.293 5.945 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 1.535 -10.788 6.877 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -1.628 -8.234 8.205 1.00 0.00 H new ATOM 0 HH2 TRP A 23 0.067 -9.956 8.663 1.00 0.00 H new ATOM 328 N ARG A 24 -2.995 -9.777 1.906 1.00 0.00 N ATOM 329 CA ARG A 24 -4.206 -10.537 2.192 1.00 0.00 C ATOM 330 C ARG A 24 -3.945 -12.036 2.085 1.00 0.00 C ATOM 331 O ARG A 24 -3.701 -12.558 0.997 1.00 0.00 O ATOM 332 CB ARG A 24 -5.326 -10.133 1.232 1.00 0.00 C ATOM 333 CG ARG A 24 -6.638 -10.856 1.489 1.00 0.00 C ATOM 334 CD ARG A 24 -7.376 -11.151 0.193 1.00 0.00 C ATOM 335 NE ARG A 24 -6.659 -12.116 -0.638 1.00 0.00 N ATOM 336 CZ ARG A 24 -7.129 -12.599 -1.786 1.00 0.00 C ATOM 337 NH1 ARG A 24 -8.313 -12.210 -2.243 1.00 0.00 N ATOM 338 NH2 ARG A 24 -6.413 -13.473 -2.479 1.00 0.00 N ATOM 0 H ARG A 24 -2.193 -10.347 1.637 1.00 0.00 H new ATOM 0 HA ARG A 24 -4.514 -10.312 3.213 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -5.491 -9.059 1.311 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -5.006 -10.331 0.209 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -6.443 -11.789 2.018 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -7.269 -10.248 2.137 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -8.370 -11.537 0.421 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -7.514 -10.225 -0.364 1.00 0.00 H new ATOM 0 HE ARG A 24 -5.745 -12.438 -0.320 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -8.868 -11.537 -1.714 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -8.668 -12.584 -3.123 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -5.502 -13.775 -2.133 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -6.773 -13.843 -3.359 1.00 0.00 H new ATOM 352 N THR A 25 -3.998 -12.724 3.221 1.00 0.00 N ATOM 353 CA THR A 25 -3.768 -14.163 3.254 1.00 0.00 C ATOM 354 C THR A 25 -5.088 -14.926 3.248 1.00 0.00 C ATOM 355 O THR A 25 -5.200 -15.989 2.637 1.00 0.00 O ATOM 356 CB THR A 25 -2.953 -14.542 4.492 1.00 0.00 C ATOM 357 OG1 THR A 25 -3.353 -13.772 5.611 1.00 0.00 O ATOM 358 CG2 THR A 25 -1.463 -14.348 4.309 1.00 0.00 C ATOM 0 H THR A 25 -4.198 -12.308 4.130 1.00 0.00 H new ATOM 0 HA THR A 25 -3.207 -14.436 2.360 1.00 0.00 H new ATOM 0 HB THR A 25 -3.148 -15.602 4.653 1.00 0.00 H new ATOM 0 HG1 THR A 25 -2.821 -14.030 6.393 1.00 0.00 H new ATOM 0 HG21 THR A 25 -0.944 -14.635 5.223 1.00 0.00 H new ATOM 0 HG22 THR A 25 -1.114 -14.968 3.484 1.00 0.00 H new ATOM 0 HG23 THR A 25 -1.257 -13.301 4.088 1.00 0.00 H new ATOM 366 N SER A 26 -6.085 -14.375 3.931 1.00 0.00 N ATOM 367 CA SER A 26 -7.400 -15.000 4.005 1.00 0.00 C ATOM 368 C SER A 26 -8.366 -14.142 4.814 1.00 0.00 C ATOM 369 O SER A 26 -9.539 -14.011 4.465 1.00 0.00 O ATOM 370 CB SER A 26 -7.293 -16.393 4.629 1.00 0.00 C ATOM 371 OG SER A 26 -8.304 -17.254 4.134 1.00 0.00 O ATOM 0 H SER A 26 -6.007 -13.496 4.442 1.00 0.00 H new ATOM 0 HA SER A 26 -7.787 -15.093 2.990 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.312 -16.817 4.413 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.375 -16.316 5.713 1.00 0.00 H new ATOM 0 HG SER A 26 -8.212 -18.138 4.547 1.00 0.00 H new ATOM 377 N VAL A 27 -7.863 -13.560 5.896 1.00 0.00 N ATOM 378 CA VAL A 27 -8.678 -12.713 6.759 1.00 0.00 C ATOM 379 C VAL A 27 -8.170 -11.274 6.756 1.00 0.00 C ATOM 380 O VAL A 27 -8.955 -10.328 6.813 1.00 0.00 O ATOM 381 CB VAL A 27 -8.699 -13.241 8.207 1.00 0.00 C ATOM 382 CG1 VAL A 27 -7.297 -13.245 8.798 1.00 0.00 C ATOM 383 CG2 VAL A 27 -9.646 -12.416 9.066 1.00 0.00 C ATOM 0 H VAL A 27 -6.894 -13.659 6.197 1.00 0.00 H new ATOM 0 HA VAL A 27 -9.692 -12.736 6.360 1.00 0.00 H new ATOM 0 HB VAL A 27 -9.063 -14.268 8.191 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -7.334 -13.621 9.820 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -6.651 -13.887 8.199 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -6.900 -12.230 8.799 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -9.646 -12.805 10.084 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -9.317 -11.377 9.075 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -10.654 -12.474 8.655 1.00 0.00 H new ATOM 387 N SER A 28 -6.853 -11.118 6.690 1.00 0.00 N ATOM 388 CA SER A 28 -6.239 -9.796 6.680 1.00 0.00 C ATOM 389 C SER A 28 -6.641 -9.018 5.431 1.00 0.00 C ATOM 390 O SER A 28 -5.968 -9.083 4.403 1.00 0.00 O ATOM 391 CB SER A 28 -4.715 -9.917 6.750 1.00 0.00 C ATOM 392 OG SER A 28 -4.125 -8.700 7.171 1.00 0.00 O ATOM 0 H SER A 28 -6.190 -11.891 6.643 1.00 0.00 H new ATOM 0 HA SER A 28 -6.594 -9.252 7.555 1.00 0.00 H new ATOM 0 HB2 SER A 28 -4.442 -10.715 7.441 1.00 0.00 H new ATOM 0 HB3 SER A 28 -4.324 -10.195 5.771 1.00 0.00 H new ATOM 0 HG SER A 28 -3.180 -8.688 6.912 1.00 0.00 H new ATOM 398 N SER A 29 -7.744 -8.283 5.528 1.00 0.00 N ATOM 399 CA SER A 29 -8.236 -7.492 4.407 1.00 0.00 C ATOM 400 C SER A 29 -7.788 -6.039 4.527 1.00 0.00 C ATOM 401 O SER A 29 -8.564 -5.170 4.927 1.00 0.00 O ATOM 402 CB SER A 29 -9.763 -7.563 4.336 1.00 0.00 C ATOM 403 OG SER A 29 -10.187 -8.664 3.552 1.00 0.00 O ATOM 0 H SER A 29 -8.314 -8.219 6.372 1.00 0.00 H new ATOM 0 HA SER A 29 -7.817 -7.908 3.491 1.00 0.00 H new ATOM 0 HB2 SER A 29 -10.173 -7.650 5.342 1.00 0.00 H new ATOM 0 HB3 SER A 29 -10.154 -6.638 3.911 1.00 0.00 H new ATOM 0 HG SER A 29 -11.166 -8.688 3.524 1.00 0.00 H new ATOM 409 N HIS A 30 -6.531 -5.782 4.180 1.00 0.00 N ATOM 410 CA HIS A 30 -5.979 -4.434 4.250 1.00 0.00 C ATOM 411 C HIS A 30 -6.078 -3.735 2.898 1.00 0.00 C ATOM 412 O HIS A 30 -6.561 -4.311 1.923 1.00 0.00 O ATOM 413 CB HIS A 30 -4.520 -4.481 4.709 1.00 0.00 C ATOM 414 CG HIS A 30 -4.344 -4.215 6.171 1.00 0.00 C ATOM 415 ND1 HIS A 30 -3.769 -3.062 6.663 1.00 0.00 N ATOM 416 CD2 HIS A 30 -4.672 -4.960 7.254 1.00 0.00 C ATOM 417 CE1 HIS A 30 -3.749 -3.110 7.983 1.00 0.00 C ATOM 418 NE2 HIS A 30 -4.292 -4.251 8.366 1.00 0.00 N ATOM 0 H HIS A 30 -5.876 -6.489 3.848 1.00 0.00 H new ATOM 0 HA HIS A 30 -6.562 -3.866 4.975 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -4.105 -5.461 4.474 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -3.946 -3.748 4.143 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -5.145 -5.931 7.244 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -3.356 -2.346 8.637 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -4.410 -4.556 9.332 1.00 0.00 H new ATOM 427 N TYR A 31 -5.618 -2.489 2.847 1.00 0.00 N ATOM 428 CA TYR A 31 -5.655 -1.710 1.614 1.00 0.00 C ATOM 429 C TYR A 31 -4.472 -0.750 1.542 1.00 0.00 C ATOM 430 O TYR A 31 -3.963 -0.298 2.568 1.00 0.00 O ATOM 431 CB TYR A 31 -6.967 -0.929 1.519 1.00 0.00 C ATOM 432 CG TYR A 31 -8.198 -1.788 1.698 1.00 0.00 C ATOM 433 CD1 TYR A 31 -8.522 -2.773 0.772 1.00 0.00 C ATOM 434 CD2 TYR A 31 -9.036 -1.615 2.792 1.00 0.00 C ATOM 435 CE1 TYR A 31 -9.647 -3.560 0.932 1.00 0.00 C ATOM 436 CE2 TYR A 31 -10.162 -2.399 2.959 1.00 0.00 C ATOM 437 CZ TYR A 31 -10.463 -3.369 2.027 1.00 0.00 C ATOM 438 OH TYR A 31 -11.583 -4.151 2.190 1.00 0.00 O ATOM 0 H TYR A 31 -5.215 -1.997 3.645 1.00 0.00 H new ATOM 0 HA TYR A 31 -5.590 -2.402 0.774 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -6.969 -0.145 2.276 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -7.017 -0.436 0.548 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -7.884 -2.926 -0.086 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -8.804 -0.856 3.524 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -9.886 -4.320 0.203 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -10.803 -2.252 3.816 1.00 0.00 H new ATOM 0 HH TYR A 31 -12.048 -3.889 3.012 1.00 0.00 H new ATOM 448 N CYS A 32 -4.039 -0.443 0.324 1.00 0.00 N ATOM 449 CA CYS A 32 -2.916 0.464 0.118 1.00 0.00 C ATOM 450 C CYS A 32 -3.210 1.839 0.708 1.00 0.00 C ATOM 451 O CYS A 32 -4.353 2.296 0.702 1.00 0.00 O ATOM 452 CB CYS A 32 -2.605 0.594 -1.375 1.00 0.00 C ATOM 453 SG CYS A 32 -0.829 0.741 -1.755 1.00 0.00 S ATOM 0 H CYS A 32 -4.449 -0.809 -0.535 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.048 0.047 0.629 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -3.006 -0.275 -1.896 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -3.123 1.468 -1.768 1.00 0.00 H new ATOM 458 N THR A 33 -2.172 2.493 1.218 1.00 0.00 N ATOM 459 CA THR A 33 -2.319 3.817 1.811 1.00 0.00 C ATOM 460 C THR A 33 -2.850 4.815 0.788 1.00 0.00 C ATOM 461 O THR A 33 -3.681 5.665 1.107 1.00 0.00 O ATOM 462 CB THR A 33 -0.980 4.303 2.367 1.00 0.00 C ATOM 463 OG1 THR A 33 0.015 4.292 1.359 1.00 0.00 O ATOM 464 CG2 THR A 33 -0.472 3.467 3.522 1.00 0.00 C ATOM 0 H THR A 33 -1.220 2.128 1.233 1.00 0.00 H new ATOM 0 HA THR A 33 -3.037 3.743 2.628 1.00 0.00 H new ATOM 0 HB THR A 33 -1.167 5.315 2.727 1.00 0.00 H new ATOM 0 HG1 THR A 33 0.763 3.726 1.644 1.00 0.00 H new ATOM 0 HG21 THR A 33 0.481 3.866 3.869 1.00 0.00 H new ATOM 0 HG22 THR A 33 -1.195 3.495 4.337 1.00 0.00 H new ATOM 0 HG23 THR A 33 -0.336 2.437 3.193 1.00 0.00 H new ATOM 472 N GLY A 34 -2.363 4.706 -0.444 1.00 0.00 N ATOM 473 CA GLY A 34 -2.800 5.605 -1.496 1.00 0.00 C ATOM 474 C GLY A 34 -1.852 6.772 -1.693 1.00 0.00 C ATOM 475 O GLY A 34 -1.745 7.315 -2.792 1.00 0.00 O ATOM 0 H GLY A 34 -1.674 4.011 -0.732 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -2.888 5.050 -2.430 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -3.793 5.984 -1.256 1.00 0.00 H new ATOM 479 N ARG A 35 -1.163 7.159 -0.624 1.00 0.00 N ATOM 480 CA ARG A 35 -0.220 8.271 -0.684 1.00 0.00 C ATOM 481 C ARG A 35 1.208 7.790 -0.444 1.00 0.00 C ATOM 482 O ARG A 35 2.156 8.316 -1.027 1.00 0.00 O ATOM 483 CB ARG A 35 -0.591 9.337 0.348 1.00 0.00 C ATOM 484 CG ARG A 35 -0.159 10.740 -0.045 1.00 0.00 C ATOM 485 CD ARG A 35 -0.996 11.798 0.655 1.00 0.00 C ATOM 486 NE ARG A 35 -0.465 12.132 1.975 1.00 0.00 N ATOM 487 CZ ARG A 35 0.609 12.893 2.171 1.00 0.00 C ATOM 488 NH1 ARG A 35 1.269 13.401 1.137 1.00 0.00 N ATOM 489 NH2 ARG A 35 1.025 13.147 3.404 1.00 0.00 N ATOM 0 H ARG A 35 -1.240 6.720 0.293 1.00 0.00 H new ATOM 0 HA ARG A 35 -0.274 8.706 -1.682 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -1.671 9.327 0.497 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -0.135 9.080 1.304 1.00 0.00 H new ATOM 0 HG2 ARG A 35 0.892 10.882 0.206 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -0.248 10.860 -1.125 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -1.031 12.697 0.040 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -2.021 11.441 0.756 1.00 0.00 H new ATOM 0 HE ARG A 35 -0.946 11.760 2.794 1.00 0.00 H new ATOM 0 HH11 ARG A 35 0.953 13.209 0.186 1.00 0.00 H new ATOM 0 HH12 ARG A 35 2.092 13.984 1.293 1.00 0.00 H new ATOM 0 HH21 ARG A 35 0.522 12.759 4.202 1.00 0.00 H new ATOM 0 HH22 ARG A 35 1.848 13.730 3.555 1.00 0.00 H new ATOM 503 N SER A 36 1.353 6.790 0.419 1.00 0.00 N ATOM 504 CA SER A 36 2.666 6.240 0.737 1.00 0.00 C ATOM 505 C SER A 36 2.815 4.826 0.184 1.00 0.00 C ATOM 506 O SER A 36 1.856 4.241 -0.320 1.00 0.00 O ATOM 507 CB SER A 36 2.886 6.233 2.250 1.00 0.00 C ATOM 508 OG SER A 36 3.403 7.475 2.697 1.00 0.00 O ATOM 0 H SER A 36 0.578 6.344 0.910 1.00 0.00 H new ATOM 0 HA SER A 36 3.419 6.874 0.269 1.00 0.00 H new ATOM 0 HB2 SER A 36 1.944 6.025 2.757 1.00 0.00 H new ATOM 0 HB3 SER A 36 3.575 5.432 2.517 1.00 0.00 H new ATOM 0 HG SER A 36 3.533 7.445 3.668 1.00 0.00 H new ATOM 514 N CYS A 37 4.023 4.283 0.283 1.00 0.00 N ATOM 515 CA CYS A 37 4.301 2.937 -0.206 1.00 0.00 C ATOM 516 C CYS A 37 3.910 1.886 0.830 1.00 0.00 C ATOM 517 O CYS A 37 3.638 0.735 0.487 1.00 0.00 O ATOM 518 CB CYS A 37 5.783 2.795 -0.557 1.00 0.00 C ATOM 519 SG CYS A 37 6.198 3.309 -2.255 1.00 0.00 S ATOM 0 H CYS A 37 4.827 4.755 0.698 1.00 0.00 H new ATOM 0 HA CYS A 37 3.704 2.775 -1.103 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.370 3.388 0.144 1.00 0.00 H new ATOM 0 HB3 CYS A 37 6.080 1.755 -0.421 1.00 0.00 H new ATOM 524 N GLU A 38 3.886 2.287 2.098 1.00 0.00 N ATOM 525 CA GLU A 38 3.530 1.377 3.182 1.00 0.00 C ATOM 526 C GLU A 38 2.154 0.760 2.950 1.00 0.00 C ATOM 527 O GLU A 38 1.190 1.464 2.649 1.00 0.00 O ATOM 528 CB GLU A 38 3.551 2.116 4.522 1.00 0.00 C ATOM 529 CG GLU A 38 4.941 2.549 4.956 1.00 0.00 C ATOM 530 CD GLU A 38 4.947 3.913 5.619 1.00 0.00 C ATOM 531 OE1 GLU A 38 5.478 4.024 6.744 1.00 0.00 O ATOM 532 OE2 GLU A 38 4.420 4.869 5.012 1.00 0.00 O ATOM 0 H GLU A 38 4.109 3.236 2.400 1.00 0.00 H new ATOM 0 HA GLU A 38 4.267 0.574 3.204 1.00 0.00 H new ATOM 0 HB2 GLU A 38 2.911 2.995 4.452 1.00 0.00 H new ATOM 0 HB3 GLU A 38 3.124 1.471 5.290 1.00 0.00 H new ATOM 0 HG2 GLU A 38 5.348 1.811 5.648 1.00 0.00 H new ATOM 0 HG3 GLU A 38 5.599 2.569 4.087 1.00 0.00 H new ATOM 539 N CYS A 39 2.072 -0.558 3.092 1.00 0.00 N ATOM 540 CA CYS A 39 0.815 -1.272 2.898 1.00 0.00 C ATOM 541 C CYS A 39 -0.145 -1.015 4.059 1.00 0.00 C ATOM 542 O CYS A 39 -1.238 -0.483 3.863 1.00 0.00 O ATOM 543 CB CYS A 39 1.073 -2.774 2.755 1.00 0.00 C ATOM 544 SG CYS A 39 1.200 -3.345 1.030 1.00 0.00 S ATOM 0 H CYS A 39 2.861 -1.154 3.341 1.00 0.00 H new ATOM 0 HA CYS A 39 0.354 -0.901 1.982 1.00 0.00 H new ATOM 0 HB2 CYS A 39 1.996 -3.025 3.278 1.00 0.00 H new ATOM 0 HB3 CYS A 39 0.268 -3.319 3.249 1.00 0.00 H new ATOM 549 N PRO A 40 0.251 -1.393 5.287 1.00 0.00 N ATOM 550 CA PRO A 40 -0.583 -1.201 6.478 1.00 0.00 C ATOM 551 C PRO A 40 -0.687 0.265 6.883 1.00 0.00 C ATOM 552 O PRO A 40 0.293 1.007 6.826 1.00 0.00 O ATOM 553 CB PRO A 40 0.149 -2.003 7.556 1.00 0.00 C ATOM 554 CG PRO A 40 1.571 -2.019 7.114 1.00 0.00 C ATOM 555 CD PRO A 40 1.539 -2.036 5.610 1.00 0.00 C ATOM 0 HA PRO A 40 -1.611 -1.523 6.312 1.00 0.00 H new ATOM 0 HB2 PRO A 40 0.044 -1.537 8.536 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -0.252 -3.013 7.639 1.00 0.00 H new ATOM 0 HG2 PRO A 40 2.104 -1.143 7.483 1.00 0.00 H new ATOM 0 HG3 PRO A 40 2.090 -2.895 7.503 1.00 0.00 H new ATOM 0 HD2 PRO A 40 2.379 -1.488 5.184 1.00 0.00 H new ATOM 0 HD3 PRO A 40 1.590 -3.052 5.219 1.00 0.00 H new ATOM 563 N SER A 41 -1.883 0.676 7.293 1.00 0.00 N ATOM 564 CA SER A 41 -2.117 2.054 7.709 1.00 0.00 C ATOM 565 C SER A 41 -3.552 2.240 8.191 1.00 0.00 C ATOM 566 O SER A 41 -4.408 2.725 7.451 1.00 0.00 O ATOM 567 CB SER A 41 -1.827 3.014 6.554 1.00 0.00 C ATOM 568 OG SER A 41 -2.687 2.766 5.455 1.00 0.00 O ATOM 0 H SER A 41 -2.705 0.074 7.346 1.00 0.00 H new ATOM 0 HA SER A 41 -1.443 2.277 8.536 1.00 0.00 H new ATOM 0 HB2 SER A 41 -1.952 4.043 6.892 1.00 0.00 H new ATOM 0 HB3 SER A 41 -0.789 2.906 6.239 1.00 0.00 H new ATOM 0 HG SER A 41 -3.618 2.772 5.760 1.00 0.00 H new ATOM 574 N TYR A 42 -3.808 1.851 9.436 1.00 0.00 N ATOM 575 CA TYR A 42 -5.140 1.975 10.017 1.00 0.00 C ATOM 576 C TYR A 42 -6.155 1.144 9.236 1.00 0.00 C ATOM 577 O TYR A 42 -6.780 1.636 8.296 1.00 0.00 O ATOM 578 CB TYR A 42 -5.575 3.442 10.040 1.00 0.00 C ATOM 579 CG TYR A 42 -4.610 4.349 10.770 1.00 0.00 C ATOM 580 CD1 TYR A 42 -3.531 4.923 10.110 1.00 0.00 C ATOM 581 CD2 TYR A 42 -4.779 4.631 12.120 1.00 0.00 C ATOM 582 CE1 TYR A 42 -2.647 5.752 10.774 1.00 0.00 C ATOM 583 CE2 TYR A 42 -3.899 5.460 12.791 1.00 0.00 C ATOM 584 CZ TYR A 42 -2.835 6.017 12.113 1.00 0.00 C ATOM 585 OH TYR A 42 -1.957 6.842 12.778 1.00 0.00 O ATOM 0 H TYR A 42 -3.111 1.447 10.062 1.00 0.00 H new ATOM 0 HA TYR A 42 -5.099 1.599 11.039 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -5.687 3.795 9.015 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -6.555 3.514 10.511 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -3.380 4.718 9.060 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -5.611 4.196 12.654 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -1.813 6.190 10.246 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -4.044 5.670 13.840 1.00 0.00 H new ATOM 0 HH TYR A 42 -2.233 6.926 13.715 1.00 0.00 H new