USER MOD reduce.3.24.130724 H: found=0, std=0, add=278, rem=0, adj=13 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 48:sc= 0.329 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.0681 USER MOD Single : A 12 GLN : amide:sc= -0.135 X(o=-0.14,f=-0.14) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 101:sc= 0.588 USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.421 USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.178 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 180:sc= 0 USER MOD Single : A 30 HIS : no HD1:sc= -0.652 K(o=-0.65,f=-0.014) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= -0.769 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 42 N CYS A 4 -9.116 11.289 -0.841 1.00 0.00 N ATOM 43 CA CYS A 4 -8.928 10.209 -1.803 1.00 0.00 C ATOM 44 C CYS A 4 -7.809 9.263 -1.366 1.00 0.00 C ATOM 45 O CYS A 4 -7.430 8.357 -2.108 1.00 0.00 O ATOM 46 CB CYS A 4 -8.612 10.782 -3.186 1.00 0.00 C ATOM 47 SG CYS A 4 -10.070 10.986 -4.260 1.00 0.00 S ATOM 0 HA CYS A 4 -9.856 9.640 -1.851 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -8.126 11.750 -3.064 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -7.897 10.127 -3.684 1.00 0.00 H new ATOM 52 N THR A 5 -7.279 9.478 -0.162 1.00 0.00 N ATOM 53 CA THR A 5 -6.203 8.642 0.363 1.00 0.00 C ATOM 54 C THR A 5 -5.078 8.490 -0.658 1.00 0.00 C ATOM 55 O THR A 5 -4.895 7.421 -1.241 1.00 0.00 O ATOM 56 CB THR A 5 -6.742 7.265 0.757 1.00 0.00 C ATOM 57 OG1 THR A 5 -7.664 6.790 -0.208 1.00 0.00 O ATOM 58 CG2 THR A 5 -7.440 7.258 2.100 1.00 0.00 C ATOM 0 H THR A 5 -7.578 10.224 0.467 1.00 0.00 H new ATOM 0 HA THR A 5 -5.798 9.132 1.248 1.00 0.00 H new ATOM 0 HB THR A 5 -5.866 6.619 0.816 1.00 0.00 H new ATOM 0 HG1 THR A 5 -7.286 6.904 -1.105 1.00 0.00 H new ATOM 0 HG21 THR A 5 -7.798 6.252 2.319 1.00 0.00 H new ATOM 0 HG22 THR A 5 -6.741 7.571 2.875 1.00 0.00 H new ATOM 0 HG23 THR A 5 -8.285 7.946 2.075 1.00 0.00 H new ATOM 66 N THR A 6 -4.330 9.567 -0.872 1.00 0.00 N ATOM 67 CA THR A 6 -3.226 9.554 -1.824 1.00 0.00 C ATOM 68 C THR A 6 -1.967 8.973 -1.189 1.00 0.00 C ATOM 69 O THR A 6 -1.789 9.032 0.028 1.00 0.00 O ATOM 70 CB THR A 6 -2.948 10.969 -2.335 1.00 0.00 C ATOM 71 OG1 THR A 6 -3.256 11.930 -1.341 1.00 0.00 O ATOM 72 CG2 THR A 6 -3.739 11.322 -3.576 1.00 0.00 C ATOM 0 H THR A 6 -4.468 10.460 -0.399 1.00 0.00 H new ATOM 0 HA THR A 6 -3.512 8.922 -2.665 1.00 0.00 H new ATOM 0 HB THR A 6 -1.887 10.984 -2.583 1.00 0.00 H new ATOM 0 HG1 THR A 6 -3.070 12.828 -1.686 1.00 0.00 H new ATOM 0 HG21 THR A 6 -3.495 12.338 -3.886 1.00 0.00 H new ATOM 0 HG22 THR A 6 -3.487 10.628 -4.378 1.00 0.00 H new ATOM 0 HG23 THR A 6 -4.805 11.255 -3.359 1.00 0.00 H new ATOM 80 N GLY A 7 -1.096 8.411 -2.021 1.00 0.00 N ATOM 81 CA GLY A 7 0.134 7.825 -1.522 1.00 0.00 C ATOM 82 C GLY A 7 0.638 6.695 -2.401 1.00 0.00 C ATOM 83 O GLY A 7 0.194 6.548 -3.540 1.00 0.00 O ATOM 0 H GLY A 7 -1.220 8.351 -3.032 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.900 8.598 -1.455 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.030 7.450 -0.512 1.00 0.00 H new ATOM 87 N PRO A 8 1.575 5.874 -1.896 1.00 0.00 N ATOM 88 CA PRO A 8 2.135 4.753 -2.655 1.00 0.00 C ATOM 89 C PRO A 8 1.182 3.565 -2.737 1.00 0.00 C ATOM 90 O PRO A 8 0.999 2.977 -3.802 1.00 0.00 O ATOM 91 CB PRO A 8 3.384 4.383 -1.856 1.00 0.00 C ATOM 92 CG PRO A 8 3.063 4.772 -0.455 1.00 0.00 C ATOM 93 CD PRO A 8 2.165 5.979 -0.547 1.00 0.00 C ATOM 0 HA PRO A 8 2.334 5.022 -3.692 1.00 0.00 H new ATOM 0 HB2 PRO A 8 3.602 3.318 -1.932 1.00 0.00 H new ATOM 0 HB3 PRO A 8 4.262 4.915 -2.224 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.566 3.957 0.071 1.00 0.00 H new ATOM 0 HG3 PRO A 8 3.971 5.004 0.102 1.00 0.00 H new ATOM 0 HD2 PRO A 8 1.398 5.968 0.227 1.00 0.00 H new ATOM 0 HD3 PRO A 8 2.726 6.906 -0.426 1.00 0.00 H new ATOM 101 N CYS A 9 0.579 3.214 -1.605 1.00 0.00 N ATOM 102 CA CYS A 9 -0.352 2.092 -1.552 1.00 0.00 C ATOM 103 C CYS A 9 -1.794 2.568 -1.710 1.00 0.00 C ATOM 104 O CYS A 9 -2.659 2.246 -0.896 1.00 0.00 O ATOM 105 CB CYS A 9 -0.192 1.332 -0.233 1.00 0.00 C ATOM 106 SG CYS A 9 -0.311 -0.478 -0.401 1.00 0.00 S ATOM 0 H CYS A 9 0.718 3.690 -0.713 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.121 1.422 -2.380 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.774 1.583 0.204 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.956 1.673 0.466 1.00 0.00 H new ATOM 111 N CYS A 10 -2.044 3.335 -2.766 1.00 0.00 N ATOM 112 CA CYS A 10 -3.380 3.854 -3.033 1.00 0.00 C ATOM 113 C CYS A 10 -3.762 3.642 -4.494 1.00 0.00 C ATOM 114 O CYS A 10 -2.913 3.705 -5.383 1.00 0.00 O ATOM 115 CB CYS A 10 -3.456 5.345 -2.689 1.00 0.00 C ATOM 116 SG CYS A 10 -2.447 5.836 -1.251 1.00 0.00 S ATOM 0 H CYS A 10 -1.339 3.611 -3.450 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.084 3.308 -2.405 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.137 5.923 -3.556 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.496 5.609 -2.496 1.00 0.00 H new ATOM 121 N ARG A 11 -5.045 3.392 -4.736 1.00 0.00 N ATOM 122 CA ARG A 11 -5.539 3.172 -6.090 1.00 0.00 C ATOM 123 C ARG A 11 -6.303 4.393 -6.593 1.00 0.00 C ATOM 124 O ARG A 11 -7.532 4.381 -6.669 1.00 0.00 O ATOM 125 CB ARG A 11 -6.438 1.934 -6.133 1.00 0.00 C ATOM 126 CG ARG A 11 -5.722 0.678 -6.601 1.00 0.00 C ATOM 127 CD ARG A 11 -6.022 0.375 -8.060 1.00 0.00 C ATOM 128 NE ARG A 11 -6.059 -1.061 -8.325 1.00 0.00 N ATOM 129 CZ ARG A 11 -6.108 -1.589 -9.546 1.00 0.00 C ATOM 130 NH1 ARG A 11 -6.127 -0.804 -10.616 1.00 0.00 N ATOM 131 NH2 ARG A 11 -6.138 -2.906 -9.698 1.00 0.00 N ATOM 0 H ARG A 11 -5.761 3.337 -4.012 1.00 0.00 H new ATOM 0 HA ARG A 11 -4.682 3.009 -6.743 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -6.849 1.759 -5.139 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -7.281 2.130 -6.796 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -4.647 0.800 -6.467 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -6.026 -0.167 -5.983 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -6.980 0.819 -8.333 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -5.264 0.840 -8.690 1.00 0.00 H new ATOM 0 HE ARG A 11 -6.047 -1.697 -7.527 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -6.104 0.210 -10.505 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -6.165 -1.214 -11.549 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -6.124 -3.514 -8.879 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -6.176 -3.311 -10.634 1.00 0.00 H new ATOM 145 N GLN A 12 -5.566 5.447 -6.935 1.00 0.00 N ATOM 146 CA GLN A 12 -6.170 6.680 -7.430 1.00 0.00 C ATOM 147 C GLN A 12 -6.940 7.393 -6.325 1.00 0.00 C ATOM 148 O GLN A 12 -6.546 8.467 -5.871 1.00 0.00 O ATOM 149 CB GLN A 12 -7.101 6.385 -8.610 1.00 0.00 C ATOM 150 CG GLN A 12 -7.046 7.438 -9.705 1.00 0.00 C ATOM 151 CD GLN A 12 -7.513 8.800 -9.229 1.00 0.00 C ATOM 152 OE1 GLN A 12 -8.711 9.041 -9.080 1.00 0.00 O ATOM 153 NE2 GLN A 12 -6.565 9.698 -8.988 1.00 0.00 N ATOM 0 H GLN A 12 -4.548 5.471 -6.878 1.00 0.00 H new ATOM 0 HA GLN A 12 -5.366 7.334 -7.768 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -6.839 5.416 -9.035 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -8.125 6.306 -8.244 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -6.024 7.518 -10.076 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -7.665 7.118 -10.543 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -5.584 9.454 -9.125 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -6.818 10.632 -8.665 1.00 0.00 H new ATOM 162 N CYS A 13 -8.038 6.785 -5.898 1.00 0.00 N ATOM 163 CA CYS A 13 -8.870 7.355 -4.845 1.00 0.00 C ATOM 164 C CYS A 13 -9.458 6.257 -3.962 1.00 0.00 C ATOM 165 O CYS A 13 -10.549 6.406 -3.413 1.00 0.00 O ATOM 166 CB CYS A 13 -9.994 8.195 -5.454 1.00 0.00 C ATOM 167 SG CYS A 13 -10.951 9.158 -4.237 1.00 0.00 S ATOM 0 H CYS A 13 -8.375 5.895 -6.265 1.00 0.00 H new ATOM 0 HA CYS A 13 -8.242 7.996 -4.226 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -9.565 8.879 -6.186 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -10.673 7.536 -5.994 1.00 0.00 H new ATOM 172 N LYS A 14 -8.728 5.154 -3.829 1.00 0.00 N ATOM 173 CA LYS A 14 -9.180 4.035 -3.012 1.00 0.00 C ATOM 174 C LYS A 14 -7.994 3.248 -2.469 1.00 0.00 C ATOM 175 O LYS A 14 -7.090 2.874 -3.217 1.00 0.00 O ATOM 176 CB LYS A 14 -10.089 3.114 -3.828 1.00 0.00 C ATOM 177 CG LYS A 14 -11.504 3.646 -3.993 1.00 0.00 C ATOM 178 CD LYS A 14 -11.682 4.350 -5.328 1.00 0.00 C ATOM 179 CE LYS A 14 -13.107 4.219 -5.841 1.00 0.00 C ATOM 180 NZ LYS A 14 -13.344 5.061 -7.046 1.00 0.00 N ATOM 0 H LYS A 14 -7.822 5.012 -4.276 1.00 0.00 H new ATOM 0 HA LYS A 14 -9.745 4.436 -2.170 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -9.649 2.964 -4.814 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -10.131 2.138 -3.345 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -12.214 2.823 -3.917 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -11.730 4.338 -3.182 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -11.428 5.405 -5.221 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -10.991 3.928 -6.058 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -13.312 3.176 -6.081 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -13.804 4.507 -5.054 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -14.327 4.943 -7.364 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -13.174 6.060 -6.811 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -12.697 4.769 -7.806 1.00 0.00 H new ATOM 194 N LEU A 15 -8.002 2.997 -1.164 1.00 0.00 N ATOM 195 CA LEU A 15 -6.926 2.251 -0.520 1.00 0.00 C ATOM 196 C LEU A 15 -6.638 0.954 -1.269 1.00 0.00 C ATOM 197 O LEU A 15 -7.522 0.113 -1.436 1.00 0.00 O ATOM 198 CB LEU A 15 -7.290 1.946 0.935 1.00 0.00 C ATOM 199 CG LEU A 15 -6.142 2.099 1.935 1.00 0.00 C ATOM 200 CD1 LEU A 15 -6.648 2.684 3.244 1.00 0.00 C ATOM 201 CD2 LEU A 15 -5.464 0.758 2.174 1.00 0.00 C ATOM 0 H LEU A 15 -8.742 3.299 -0.531 1.00 0.00 H new ATOM 0 HA LEU A 15 -6.027 2.867 -0.541 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -8.104 2.605 1.236 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -7.668 0.925 0.993 1.00 0.00 H new ATOM 0 HG LEU A 15 -5.408 2.786 1.515 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -5.817 2.785 3.942 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -7.088 3.664 3.059 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -7.402 2.023 3.671 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -4.650 0.884 2.888 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -6.190 0.049 2.573 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -5.066 0.379 1.233 1.00 0.00 H new ATOM 213 N LYS A 16 -5.398 0.799 -1.722 1.00 0.00 N ATOM 214 CA LYS A 16 -4.996 -0.394 -2.459 1.00 0.00 C ATOM 215 C LYS A 16 -5.369 -1.663 -1.691 1.00 0.00 C ATOM 216 O LYS A 16 -5.504 -1.640 -0.468 1.00 0.00 O ATOM 217 CB LYS A 16 -3.490 -0.368 -2.731 1.00 0.00 C ATOM 218 CG LYS A 16 -3.140 -0.296 -4.208 1.00 0.00 C ATOM 219 CD LYS A 16 -1.948 0.615 -4.456 1.00 0.00 C ATOM 220 CE LYS A 16 -1.353 0.391 -5.837 1.00 0.00 C ATOM 221 NZ LYS A 16 -0.268 -0.628 -5.816 1.00 0.00 N ATOM 0 H LYS A 16 -4.654 1.485 -1.592 1.00 0.00 H new ATOM 0 HA LYS A 16 -5.528 -0.400 -3.410 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -3.052 0.489 -2.220 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.036 -1.261 -2.302 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -2.918 -1.296 -4.579 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -4.000 0.068 -4.769 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.257 1.655 -4.356 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.187 0.434 -3.697 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -2.138 0.072 -6.523 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -0.959 1.333 -6.220 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 0.111 -0.751 -6.777 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 0.493 -0.312 -5.181 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -0.649 -1.534 -5.475 1.00 0.00 H new ATOM 235 N PRO A 17 -5.542 -2.790 -2.403 1.00 0.00 N ATOM 236 CA PRO A 17 -5.901 -4.070 -1.782 1.00 0.00 C ATOM 237 C PRO A 17 -4.806 -4.596 -0.862 1.00 0.00 C ATOM 238 O PRO A 17 -3.617 -4.419 -1.130 1.00 0.00 O ATOM 239 CB PRO A 17 -6.093 -5.011 -2.976 1.00 0.00 C ATOM 240 CG PRO A 17 -5.316 -4.389 -4.085 1.00 0.00 C ATOM 241 CD PRO A 17 -5.401 -2.905 -3.865 1.00 0.00 C ATOM 0 HA PRO A 17 -6.785 -3.978 -1.151 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.728 -6.013 -2.752 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -7.147 -5.107 -3.238 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -4.280 -4.727 -4.073 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -5.730 -4.665 -5.055 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -4.509 -2.393 -4.225 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -6.252 -2.468 -4.387 1.00 0.00 H new ATOM 249 N ALA A 18 -5.215 -5.244 0.224 1.00 0.00 N ATOM 250 CA ALA A 18 -4.271 -5.800 1.186 1.00 0.00 C ATOM 251 C ALA A 18 -3.330 -6.795 0.516 1.00 0.00 C ATOM 252 O ALA A 18 -3.576 -7.240 -0.605 1.00 0.00 O ATOM 253 CB ALA A 18 -5.016 -6.464 2.333 1.00 0.00 C ATOM 0 H ALA A 18 -6.196 -5.397 0.460 1.00 0.00 H new ATOM 0 HA ALA A 18 -3.670 -4.982 1.584 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.299 -6.875 3.044 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -5.643 -5.727 2.835 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -5.642 -7.267 1.944 1.00 0.00 H new ATOM 259 N GLY A 19 -2.251 -7.141 1.210 1.00 0.00 N ATOM 260 CA GLY A 19 -1.289 -8.081 0.665 1.00 0.00 C ATOM 261 C GLY A 19 -0.641 -7.579 -0.611 1.00 0.00 C ATOM 262 O GLY A 19 -0.063 -8.358 -1.368 1.00 0.00 O ATOM 0 H GLY A 19 -2.025 -6.787 2.140 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.516 -8.276 1.408 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.787 -9.030 0.466 1.00 0.00 H new ATOM 266 N THR A 20 -0.736 -6.273 -0.852 1.00 0.00 N ATOM 267 CA THR A 20 -0.151 -5.673 -2.045 1.00 0.00 C ATOM 268 C THR A 20 1.041 -4.795 -1.682 1.00 0.00 C ATOM 269 O THR A 20 0.885 -3.746 -1.056 1.00 0.00 O ATOM 270 CB THR A 20 -1.199 -4.846 -2.793 1.00 0.00 C ATOM 271 OG1 THR A 20 -2.309 -5.649 -3.151 1.00 0.00 O ATOM 272 CG2 THR A 20 -0.666 -4.209 -4.058 1.00 0.00 C ATOM 0 H THR A 20 -1.212 -5.613 -0.237 1.00 0.00 H new ATOM 0 HA THR A 20 0.196 -6.478 -2.693 1.00 0.00 H new ATOM 0 HB THR A 20 -1.491 -4.055 -2.102 1.00 0.00 H new ATOM 0 HG1 THR A 20 -3.041 -5.497 -2.517 1.00 0.00 H new ATOM 0 HG21 THR A 20 -1.459 -3.637 -4.540 1.00 0.00 H new ATOM 0 HG22 THR A 20 0.161 -3.544 -3.810 1.00 0.00 H new ATOM 0 HG23 THR A 20 -0.315 -4.986 -4.737 1.00 0.00 H new ATOM 280 N THR A 21 2.232 -5.231 -2.077 1.00 0.00 N ATOM 281 CA THR A 21 3.454 -4.487 -1.793 1.00 0.00 C ATOM 282 C THR A 21 3.373 -3.067 -2.345 1.00 0.00 C ATOM 283 O THR A 21 2.483 -2.746 -3.132 1.00 0.00 O ATOM 284 CB THR A 21 4.661 -5.210 -2.390 1.00 0.00 C ATOM 285 OG1 THR A 21 5.808 -4.379 -2.362 1.00 0.00 O ATOM 286 CG2 THR A 21 4.445 -5.646 -3.823 1.00 0.00 C ATOM 0 H THR A 21 2.378 -6.097 -2.596 1.00 0.00 H new ATOM 0 HA THR A 21 3.570 -4.427 -0.711 1.00 0.00 H new ATOM 0 HB THR A 21 4.802 -6.097 -1.773 1.00 0.00 H new ATOM 0 HG1 THR A 21 6.570 -4.860 -2.747 1.00 0.00 H new ATOM 0 HG21 THR A 21 5.338 -6.153 -4.188 1.00 0.00 H new ATOM 0 HG22 THR A 21 3.596 -6.328 -3.872 1.00 0.00 H new ATOM 0 HG23 THR A 21 4.245 -4.772 -4.443 1.00 0.00 H new ATOM 294 N CYS A 22 4.309 -2.221 -1.926 1.00 0.00 N ATOM 295 CA CYS A 22 4.345 -0.835 -2.378 1.00 0.00 C ATOM 296 C CYS A 22 5.500 -0.609 -3.347 1.00 0.00 C ATOM 297 O CYS A 22 5.348 0.071 -4.362 1.00 0.00 O ATOM 298 CB CYS A 22 4.476 0.109 -1.182 1.00 0.00 C ATOM 299 SG CYS A 22 3.021 0.125 -0.084 1.00 0.00 S ATOM 0 H CYS A 22 5.053 -2.471 -1.274 1.00 0.00 H new ATOM 0 HA CYS A 22 3.411 -0.624 -2.899 1.00 0.00 H new ATOM 0 HB2 CYS A 22 5.353 -0.177 -0.601 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.652 1.120 -1.549 1.00 0.00 H new ATOM 304 N TRP A 23 6.655 -1.184 -3.028 1.00 0.00 N ATOM 305 CA TRP A 23 7.837 -1.046 -3.870 1.00 0.00 C ATOM 306 C TRP A 23 8.452 -2.408 -4.174 1.00 0.00 C ATOM 307 O TRP A 23 9.388 -2.842 -3.502 1.00 0.00 O ATOM 308 CB TRP A 23 8.872 -0.147 -3.190 1.00 0.00 C ATOM 309 CG TRP A 23 10.091 0.094 -4.026 1.00 0.00 C ATOM 310 CD1 TRP A 23 10.144 0.721 -5.238 1.00 0.00 C ATOM 311 CD2 TRP A 23 11.435 -0.289 -3.713 1.00 0.00 C ATOM 312 NE1 TRP A 23 11.438 0.752 -5.697 1.00 0.00 N ATOM 313 CE2 TRP A 23 12.250 0.138 -4.779 1.00 0.00 C ATOM 314 CE3 TRP A 23 12.030 -0.950 -2.635 1.00 0.00 C ATOM 315 CZ2 TRP A 23 13.626 -0.075 -4.797 1.00 0.00 C ATOM 316 CZ3 TRP A 23 13.396 -1.162 -2.654 1.00 0.00 C ATOM 317 CH2 TRP A 23 14.181 -0.725 -3.729 1.00 0.00 C ATOM 0 H TRP A 23 6.797 -1.750 -2.192 1.00 0.00 H new ATOM 0 HA TRP A 23 7.530 -0.588 -4.810 1.00 0.00 H new ATOM 0 HB2 TRP A 23 8.409 0.811 -2.951 1.00 0.00 H new ATOM 0 HB3 TRP A 23 9.172 -0.601 -2.246 1.00 0.00 H new ATOM 0 HD1 TRP A 23 9.292 1.132 -5.760 1.00 0.00 H new ATOM 0 HE1 TRP A 23 11.745 1.165 -6.578 1.00 0.00 H new ATOM 0 HE3 TRP A 23 11.433 -1.289 -1.801 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 14.233 0.261 -5.625 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 13.866 -1.673 -1.827 1.00 0.00 H new ATOM 0 HH2 TRP A 23 15.246 -0.905 -3.714 1.00 0.00 H new ATOM 328 N ARG A 24 7.919 -3.079 -5.189 1.00 0.00 N ATOM 329 CA ARG A 24 8.415 -4.393 -5.582 1.00 0.00 C ATOM 330 C ARG A 24 9.879 -4.318 -6.003 1.00 0.00 C ATOM 331 O ARG A 24 10.283 -3.404 -6.721 1.00 0.00 O ATOM 332 CB ARG A 24 7.572 -4.959 -6.726 1.00 0.00 C ATOM 333 CG ARG A 24 7.298 -3.955 -7.834 1.00 0.00 C ATOM 334 CD ARG A 24 7.173 -4.638 -9.186 1.00 0.00 C ATOM 335 NE ARG A 24 7.514 -3.740 -10.287 1.00 0.00 N ATOM 336 CZ ARG A 24 7.807 -4.154 -11.518 1.00 0.00 C ATOM 337 NH1 ARG A 24 7.801 -5.449 -11.809 1.00 0.00 N ATOM 338 NH2 ARG A 24 8.106 -3.271 -12.460 1.00 0.00 N ATOM 0 H ARG A 24 7.143 -2.735 -5.755 1.00 0.00 H new ATOM 0 HA ARG A 24 8.337 -5.056 -4.720 1.00 0.00 H new ATOM 0 HB2 ARG A 24 8.083 -5.824 -7.149 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.622 -5.314 -6.325 1.00 0.00 H new ATOM 0 HG2 ARG A 24 6.380 -3.410 -7.614 1.00 0.00 H new ATOM 0 HG3 ARG A 24 8.103 -3.221 -7.869 1.00 0.00 H new ATOM 0 HD2 ARG A 24 7.827 -5.510 -9.214 1.00 0.00 H new ATOM 0 HD3 ARG A 24 6.153 -5.000 -9.316 1.00 0.00 H new ATOM 0 HE ARG A 24 7.528 -2.737 -10.102 1.00 0.00 H new ATOM 0 HH11 ARG A 24 7.571 -6.133 -11.088 1.00 0.00 H new ATOM 0 HH12 ARG A 24 8.026 -5.760 -12.754 1.00 0.00 H new ATOM 0 HH21 ARG A 24 8.112 -2.275 -12.242 1.00 0.00 H new ATOM 0 HH22 ARG A 24 8.331 -3.588 -13.403 1.00 0.00 H new ATOM 352 N THR A 25 10.670 -5.285 -5.550 1.00 0.00 N ATOM 353 CA THR A 25 12.090 -5.328 -5.879 1.00 0.00 C ATOM 354 C THR A 25 12.717 -6.639 -5.414 1.00 0.00 C ATOM 355 O THR A 25 12.159 -7.340 -4.571 1.00 0.00 O ATOM 356 CB THR A 25 12.820 -4.146 -5.240 1.00 0.00 C ATOM 357 OG1 THR A 25 14.222 -4.286 -5.381 1.00 0.00 O ATOM 358 CG2 THR A 25 12.520 -3.984 -3.765 1.00 0.00 C ATOM 0 H THR A 25 10.352 -6.049 -4.954 1.00 0.00 H new ATOM 0 HA THR A 25 12.188 -5.263 -6.963 1.00 0.00 H new ATOM 0 HB THR A 25 12.457 -3.264 -5.767 1.00 0.00 H new ATOM 0 HG1 THR A 25 14.671 -3.519 -4.967 1.00 0.00 H new ATOM 0 HG21 THR A 25 13.070 -3.128 -3.374 1.00 0.00 H new ATOM 0 HG22 THR A 25 11.451 -3.823 -3.627 1.00 0.00 H new ATOM 0 HG23 THR A 25 12.823 -4.884 -3.231 1.00 0.00 H new ATOM 366 N SER A 26 13.880 -6.963 -5.970 1.00 0.00 N ATOM 367 CA SER A 26 14.583 -8.189 -5.612 1.00 0.00 C ATOM 368 C SER A 26 15.510 -7.957 -4.422 1.00 0.00 C ATOM 369 O SER A 26 16.705 -8.248 -4.485 1.00 0.00 O ATOM 370 CB SER A 26 15.384 -8.709 -6.808 1.00 0.00 C ATOM 371 OG SER A 26 14.636 -8.607 -8.007 1.00 0.00 O ATOM 0 H SER A 26 14.355 -6.393 -6.670 1.00 0.00 H new ATOM 0 HA SER A 26 13.841 -8.936 -5.329 1.00 0.00 H new ATOM 0 HB2 SER A 26 16.310 -8.141 -6.904 1.00 0.00 H new ATOM 0 HB3 SER A 26 15.664 -9.749 -6.638 1.00 0.00 H new ATOM 0 HG SER A 26 15.171 -8.944 -8.756 1.00 0.00 H new ATOM 377 N VAL A 27 14.950 -7.432 -3.337 1.00 0.00 N ATOM 378 CA VAL A 27 15.726 -7.162 -2.132 1.00 0.00 C ATOM 379 C VAL A 27 14.850 -7.232 -0.887 1.00 0.00 C ATOM 380 O VAL A 27 15.223 -7.841 0.115 1.00 0.00 O ATOM 381 CB VAL A 27 16.399 -5.778 -2.195 1.00 0.00 C ATOM 382 CG1 VAL A 27 17.359 -5.597 -1.029 1.00 0.00 C ATOM 383 CG2 VAL A 27 17.119 -5.594 -3.522 1.00 0.00 C ATOM 0 H VAL A 27 13.963 -7.185 -3.267 1.00 0.00 H new ATOM 0 HA VAL A 27 16.497 -7.930 -2.074 1.00 0.00 H new ATOM 0 HB VAL A 27 15.625 -5.014 -2.120 1.00 0.00 H new ATOM 0 HG11 VAL A 27 17.825 -4.613 -1.091 1.00 0.00 H new ATOM 0 HG12 VAL A 27 16.811 -5.681 -0.090 1.00 0.00 H new ATOM 0 HG13 VAL A 27 18.130 -6.367 -1.069 1.00 0.00 H new ATOM 0 HG21 VAL A 27 17.588 -4.611 -3.548 1.00 0.00 H new ATOM 0 HG22 VAL A 27 17.883 -6.364 -3.631 1.00 0.00 H new ATOM 0 HG23 VAL A 27 16.402 -5.676 -4.339 1.00 0.00 H new ATOM 393 N SER A 28 13.685 -6.603 -0.960 1.00 0.00 N ATOM 394 CA SER A 28 12.750 -6.590 0.160 1.00 0.00 C ATOM 395 C SER A 28 11.379 -6.087 -0.282 1.00 0.00 C ATOM 396 O SER A 28 11.275 -5.104 -1.016 1.00 0.00 O ATOM 397 CB SER A 28 13.288 -5.713 1.291 1.00 0.00 C ATOM 398 OG SER A 28 12.696 -6.058 2.531 1.00 0.00 O ATOM 0 H SER A 28 13.363 -6.094 -1.783 1.00 0.00 H new ATOM 0 HA SER A 28 12.642 -7.612 0.523 1.00 0.00 H new ATOM 0 HB2 SER A 28 14.370 -5.824 1.358 1.00 0.00 H new ATOM 0 HB3 SER A 28 13.088 -4.665 1.069 1.00 0.00 H new ATOM 0 HG SER A 28 13.058 -5.484 3.238 1.00 0.00 H new ATOM 404 N SER A 29 10.331 -6.767 0.170 1.00 0.00 N ATOM 405 CA SER A 29 8.966 -6.389 -0.178 1.00 0.00 C ATOM 406 C SER A 29 8.180 -5.983 1.064 1.00 0.00 C ATOM 407 O SER A 29 8.430 -6.485 2.160 1.00 0.00 O ATOM 408 CB SER A 29 8.260 -7.545 -0.888 1.00 0.00 C ATOM 409 OG SER A 29 8.291 -8.723 -0.100 1.00 0.00 O ATOM 0 H SER A 29 10.401 -7.583 0.778 1.00 0.00 H new ATOM 0 HA SER A 29 9.013 -5.533 -0.851 1.00 0.00 H new ATOM 0 HB2 SER A 29 7.226 -7.270 -1.097 1.00 0.00 H new ATOM 0 HB3 SER A 29 8.740 -7.733 -1.848 1.00 0.00 H new ATOM 0 HG SER A 29 7.832 -9.447 -0.575 1.00 0.00 H new ATOM 415 N HIS A 30 7.229 -5.072 0.885 1.00 0.00 N ATOM 416 CA HIS A 30 6.405 -4.599 1.992 1.00 0.00 C ATOM 417 C HIS A 30 4.923 -4.702 1.649 1.00 0.00 C ATOM 418 O HIS A 30 4.291 -3.713 1.277 1.00 0.00 O ATOM 419 CB HIS A 30 6.762 -3.152 2.338 1.00 0.00 C ATOM 420 CG HIS A 30 8.199 -2.963 2.712 1.00 0.00 C ATOM 421 ND1 HIS A 30 8.604 -2.567 3.969 1.00 0.00 N ATOM 422 CD2 HIS A 30 9.331 -3.119 1.985 1.00 0.00 C ATOM 423 CE1 HIS A 30 9.923 -2.486 3.999 1.00 0.00 C ATOM 424 NE2 HIS A 30 10.388 -2.816 2.809 1.00 0.00 N ATOM 0 H HIS A 30 7.010 -4.647 -0.016 1.00 0.00 H new ATOM 0 HA HIS A 30 6.604 -5.232 2.857 1.00 0.00 H new ATOM 0 HB2 HIS A 30 6.531 -2.515 1.484 1.00 0.00 H new ATOM 0 HB3 HIS A 30 6.133 -2.819 3.164 1.00 0.00 H new ATOM 0 HD2 HIS A 30 9.392 -3.424 0.951 1.00 0.00 H new ATOM 0 HE1 HIS A 30 10.519 -2.199 4.853 1.00 0.00 H new ATOM 0 HE2 HIS A 30 11.373 -2.842 2.544 1.00 0.00 H new ATOM 433 N TYR A 31 4.373 -5.905 1.777 1.00 0.00 N ATOM 434 CA TYR A 31 2.964 -6.138 1.480 1.00 0.00 C ATOM 435 C TYR A 31 2.071 -5.282 2.373 1.00 0.00 C ATOM 436 O TYR A 31 2.260 -5.229 3.588 1.00 0.00 O ATOM 437 CB TYR A 31 2.620 -7.617 1.664 1.00 0.00 C ATOM 438 CG TYR A 31 3.063 -8.490 0.512 1.00 0.00 C ATOM 439 CD1 TYR A 31 3.930 -9.557 0.718 1.00 0.00 C ATOM 440 CD2 TYR A 31 2.615 -8.249 -0.780 1.00 0.00 C ATOM 441 CE1 TYR A 31 4.337 -10.357 -0.333 1.00 0.00 C ATOM 442 CE2 TYR A 31 3.017 -9.045 -1.835 1.00 0.00 C ATOM 443 CZ TYR A 31 3.878 -10.098 -1.606 1.00 0.00 C ATOM 444 OH TYR A 31 4.281 -10.893 -2.655 1.00 0.00 O ATOM 0 H TYR A 31 4.882 -6.734 2.084 1.00 0.00 H new ATOM 0 HA TYR A 31 2.786 -5.857 0.442 1.00 0.00 H new ATOM 0 HB2 TYR A 31 3.084 -7.978 2.582 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.542 -7.717 1.791 1.00 0.00 H new ATOM 0 HD1 TYR A 31 4.291 -9.764 1.715 1.00 0.00 H new ATOM 0 HD2 TYR A 31 1.941 -7.425 -0.963 1.00 0.00 H new ATOM 0 HE1 TYR A 31 5.012 -11.182 -0.157 1.00 0.00 H new ATOM 0 HE2 TYR A 31 2.659 -8.844 -2.834 1.00 0.00 H new ATOM 0 HH TYR A 31 3.866 -10.576 -3.484 1.00 0.00 H new ATOM 454 N CYS A 32 1.098 -4.615 1.762 1.00 0.00 N ATOM 455 CA CYS A 32 0.174 -3.763 2.501 1.00 0.00 C ATOM 456 C CYS A 32 -0.861 -4.600 3.244 1.00 0.00 C ATOM 457 O CYS A 32 -0.926 -5.818 3.076 1.00 0.00 O ATOM 458 CB CYS A 32 -0.526 -2.788 1.553 1.00 0.00 C ATOM 459 SG CYS A 32 0.301 -1.172 1.406 1.00 0.00 S ATOM 0 H CYS A 32 0.929 -4.648 0.757 1.00 0.00 H new ATOM 0 HA CYS A 32 0.749 -3.196 3.232 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.591 -3.242 0.564 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.548 -2.631 1.899 1.00 0.00 H new ATOM 464 N THR A 33 -1.669 -3.939 4.065 1.00 0.00 N ATOM 465 CA THR A 33 -2.703 -4.622 4.836 1.00 0.00 C ATOM 466 C THR A 33 -4.098 -4.148 4.432 1.00 0.00 C ATOM 467 O THR A 33 -5.075 -4.404 5.135 1.00 0.00 O ATOM 468 CB THR A 33 -2.489 -4.389 6.333 1.00 0.00 C ATOM 469 OG1 THR A 33 -2.990 -3.122 6.720 1.00 0.00 O ATOM 470 CG2 THR A 33 -1.034 -4.453 6.748 1.00 0.00 C ATOM 0 H THR A 33 -1.629 -2.931 4.214 1.00 0.00 H new ATOM 0 HA THR A 33 -2.629 -5.688 4.623 1.00 0.00 H new ATOM 0 HB THR A 33 -3.028 -5.196 6.830 1.00 0.00 H new ATOM 0 HG1 THR A 33 -2.845 -2.993 7.681 1.00 0.00 H new ATOM 0 HG21 THR A 33 -0.954 -4.279 7.821 1.00 0.00 H new ATOM 0 HG22 THR A 33 -0.630 -5.437 6.509 1.00 0.00 H new ATOM 0 HG23 THR A 33 -0.469 -3.689 6.214 1.00 0.00 H new ATOM 478 N GLY A 34 -4.187 -3.458 3.297 1.00 0.00 N ATOM 479 CA GLY A 34 -5.470 -2.963 2.826 1.00 0.00 C ATOM 480 C GLY A 34 -6.214 -2.165 3.881 1.00 0.00 C ATOM 481 O GLY A 34 -7.439 -2.060 3.839 1.00 0.00 O ATOM 0 H GLY A 34 -3.394 -3.233 2.696 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -5.313 -2.338 1.947 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -6.086 -3.805 2.512 1.00 0.00 H new ATOM 485 N ARG A 35 -5.472 -1.603 4.831 1.00 0.00 N ATOM 486 CA ARG A 35 -6.070 -0.812 5.901 1.00 0.00 C ATOM 487 C ARG A 35 -5.642 0.649 5.805 1.00 0.00 C ATOM 488 O ARG A 35 -6.406 1.552 6.146 1.00 0.00 O ATOM 489 CB ARG A 35 -5.676 -1.382 7.265 1.00 0.00 C ATOM 490 CG ARG A 35 -6.458 -2.627 7.653 1.00 0.00 C ATOM 491 CD ARG A 35 -6.674 -2.703 9.155 1.00 0.00 C ATOM 492 NE ARG A 35 -5.481 -3.170 9.857 1.00 0.00 N ATOM 493 CZ ARG A 35 -5.054 -4.430 9.836 1.00 0.00 C ATOM 494 NH1 ARG A 35 -5.719 -5.352 9.150 1.00 0.00 N ATOM 495 NH2 ARG A 35 -3.959 -4.771 10.502 1.00 0.00 N ATOM 0 H ARG A 35 -4.456 -1.681 4.881 1.00 0.00 H new ATOM 0 HA ARG A 35 -7.153 -0.861 5.792 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -4.612 -1.619 7.257 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -5.826 -0.617 8.026 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -7.423 -2.625 7.145 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -5.922 -3.514 7.316 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -6.954 -1.719 9.531 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -7.506 -3.374 9.368 1.00 0.00 H new ATOM 0 HE ARG A 35 -4.944 -2.490 10.395 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -6.562 -5.096 8.636 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -5.387 -6.316 9.137 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -3.444 -4.067 11.031 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -3.632 -5.737 10.486 1.00 0.00 H new ATOM 509 N SER A 36 -4.418 0.873 5.341 1.00 0.00 N ATOM 510 CA SER A 36 -3.889 2.225 5.201 1.00 0.00 C ATOM 511 C SER A 36 -3.043 2.350 3.938 1.00 0.00 C ATOM 512 O SER A 36 -2.519 1.360 3.430 1.00 0.00 O ATOM 513 CB SER A 36 -3.053 2.597 6.427 1.00 0.00 C ATOM 514 OG SER A 36 -3.849 3.229 7.415 1.00 0.00 O ATOM 0 H SER A 36 -3.773 0.136 5.055 1.00 0.00 H new ATOM 0 HA SER A 36 -4.732 2.912 5.122 1.00 0.00 H new ATOM 0 HB2 SER A 36 -2.594 1.700 6.844 1.00 0.00 H new ATOM 0 HB3 SER A 36 -2.242 3.261 6.130 1.00 0.00 H new ATOM 0 HG SER A 36 -3.292 3.455 8.189 1.00 0.00 H new ATOM 520 N CYS A 37 -2.912 3.575 3.439 1.00 0.00 N ATOM 521 CA CYS A 37 -2.127 3.829 2.237 1.00 0.00 C ATOM 522 C CYS A 37 -0.638 3.647 2.515 1.00 0.00 C ATOM 523 O CYS A 37 0.138 3.328 1.614 1.00 0.00 O ATOM 524 CB CYS A 37 -2.394 5.244 1.719 1.00 0.00 C ATOM 525 SG CYS A 37 -3.588 5.318 0.345 1.00 0.00 S ATOM 0 H CYS A 37 -3.339 4.406 3.848 1.00 0.00 H new ATOM 0 HA CYS A 37 -2.427 3.109 1.475 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -2.764 5.857 2.541 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -1.452 5.684 1.392 1.00 0.00 H new ATOM 530 N GLU A 38 -0.246 3.850 3.769 1.00 0.00 N ATOM 531 CA GLU A 38 1.149 3.707 4.166 1.00 0.00 C ATOM 532 C GLU A 38 1.581 2.244 4.115 1.00 0.00 C ATOM 533 O GLU A 38 0.749 1.339 4.177 1.00 0.00 O ATOM 534 CB GLU A 38 1.361 4.264 5.575 1.00 0.00 C ATOM 535 CG GLU A 38 1.631 5.760 5.603 1.00 0.00 C ATOM 536 CD GLU A 38 2.671 6.144 6.636 1.00 0.00 C ATOM 537 OE1 GLU A 38 2.431 7.112 7.389 1.00 0.00 O ATOM 538 OE2 GLU A 38 3.726 5.478 6.693 1.00 0.00 O ATOM 0 H GLU A 38 -0.875 4.114 4.527 1.00 0.00 H new ATOM 0 HA GLU A 38 1.760 4.274 3.464 1.00 0.00 H new ATOM 0 HB2 GLU A 38 0.478 4.051 6.178 1.00 0.00 H new ATOM 0 HB3 GLU A 38 2.198 3.743 6.041 1.00 0.00 H new ATOM 0 HG2 GLU A 38 1.966 6.084 4.618 1.00 0.00 H new ATOM 0 HG3 GLU A 38 0.702 6.290 5.814 1.00 0.00 H new ATOM 545 N CYS A 39 2.886 2.021 4.001 1.00 0.00 N ATOM 546 CA CYS A 39 3.428 0.669 3.941 1.00 0.00 C ATOM 547 C CYS A 39 4.290 0.373 5.169 1.00 0.00 C ATOM 548 O CYS A 39 5.485 0.667 5.182 1.00 0.00 O ATOM 549 CB CYS A 39 4.254 0.486 2.665 1.00 0.00 C ATOM 550 SG CYS A 39 3.658 -0.850 1.579 1.00 0.00 S ATOM 0 H CYS A 39 3.588 2.759 3.948 1.00 0.00 H new ATOM 0 HA CYS A 39 2.593 -0.032 3.929 1.00 0.00 H new ATOM 0 HB2 CYS A 39 4.252 1.422 2.106 1.00 0.00 H new ATOM 0 HB3 CYS A 39 5.289 0.281 2.941 1.00 0.00 H new ATOM 555 N PRO A 40 3.693 -0.216 6.221 1.00 0.00 N ATOM 556 CA PRO A 40 4.416 -0.548 7.453 1.00 0.00 C ATOM 557 C PRO A 40 5.447 -1.651 7.238 1.00 0.00 C ATOM 558 O PRO A 40 5.581 -2.184 6.137 1.00 0.00 O ATOM 559 CB PRO A 40 3.313 -1.024 8.401 1.00 0.00 C ATOM 560 CG PRO A 40 2.214 -1.485 7.508 1.00 0.00 C ATOM 561 CD PRO A 40 2.271 -0.603 6.293 1.00 0.00 C ATOM 0 HA PRO A 40 4.982 0.302 7.834 1.00 0.00 H new ATOM 0 HB2 PRO A 40 3.665 -1.831 9.043 1.00 0.00 H new ATOM 0 HB3 PRO A 40 2.979 -0.219 9.055 1.00 0.00 H new ATOM 0 HG2 PRO A 40 2.345 -2.532 7.236 1.00 0.00 H new ATOM 0 HG3 PRO A 40 1.247 -1.403 8.005 1.00 0.00 H new ATOM 0 HD2 PRO A 40 1.953 -1.133 5.396 1.00 0.00 H new ATOM 0 HD3 PRO A 40 1.622 0.267 6.396 1.00 0.00 H new ATOM 569 N SER A 41 6.174 -1.987 8.299 1.00 0.00 N ATOM 570 CA SER A 41 7.195 -3.026 8.228 1.00 0.00 C ATOM 571 C SER A 41 6.579 -4.409 8.425 1.00 0.00 C ATOM 572 O SER A 41 6.971 -5.154 9.323 1.00 0.00 O ATOM 573 CB SER A 41 8.276 -2.778 9.282 1.00 0.00 C ATOM 574 OG SER A 41 8.607 -1.402 9.361 1.00 0.00 O ATOM 0 H SER A 41 6.075 -1.555 9.218 1.00 0.00 H new ATOM 0 HA SER A 41 7.649 -2.990 7.238 1.00 0.00 H new ATOM 0 HB2 SER A 41 7.927 -3.128 10.254 1.00 0.00 H new ATOM 0 HB3 SER A 41 9.167 -3.356 9.036 1.00 0.00 H new ATOM 0 HG SER A 41 9.299 -1.271 10.043 1.00 0.00 H new ATOM 580 N TYR A 42 5.613 -4.745 7.577 1.00 0.00 N ATOM 581 CA TYR A 42 4.943 -6.038 7.655 1.00 0.00 C ATOM 582 C TYR A 42 5.048 -6.787 6.328 1.00 0.00 C ATOM 583 O TYR A 42 4.089 -6.841 5.558 1.00 0.00 O ATOM 584 CB TYR A 42 3.472 -5.852 8.034 1.00 0.00 C ATOM 585 CG TYR A 42 3.242 -5.727 9.524 1.00 0.00 C ATOM 586 CD1 TYR A 42 2.819 -4.527 10.082 1.00 0.00 C ATOM 587 CD2 TYR A 42 3.446 -6.809 10.371 1.00 0.00 C ATOM 588 CE1 TYR A 42 2.608 -4.409 11.443 1.00 0.00 C ATOM 589 CE2 TYR A 42 3.237 -6.699 11.732 1.00 0.00 C ATOM 590 CZ TYR A 42 2.818 -5.497 12.263 1.00 0.00 C ATOM 591 OH TYR A 42 2.608 -5.383 13.618 1.00 0.00 O ATOM 0 H TYR A 42 5.276 -4.140 6.828 1.00 0.00 H new ATOM 0 HA TYR A 42 5.438 -6.629 8.426 1.00 0.00 H new ATOM 0 HB2 TYR A 42 3.088 -4.960 7.539 1.00 0.00 H new ATOM 0 HB3 TYR A 42 2.898 -6.698 7.656 1.00 0.00 H new ATOM 0 HD1 TYR A 42 2.652 -3.673 9.442 1.00 0.00 H new ATOM 0 HD2 TYR A 42 3.773 -7.752 9.959 1.00 0.00 H new ATOM 0 HE1 TYR A 42 2.280 -3.469 11.862 1.00 0.00 H new ATOM 0 HE2 TYR A 42 3.401 -7.550 12.377 1.00 0.00 H new ATOM 0 HH TYR A 42 2.800 -6.240 14.052 1.00 0.00 H new ATOM 601 N PRO A 43 6.222 -7.376 6.043 1.00 0.00 N ATOM 602 CA PRO A 43 6.450 -8.124 4.802 1.00 0.00 C ATOM 603 C PRO A 43 5.671 -9.434 4.763 1.00 0.00 C ATOM 604 O PRO A 43 5.334 -9.936 3.691 1.00 0.00 O ATOM 605 CB PRO A 43 7.955 -8.397 4.821 1.00 0.00 C ATOM 606 CG PRO A 43 8.327 -8.371 6.263 1.00 0.00 C ATOM 607 CD PRO A 43 7.418 -7.360 6.906 1.00 0.00 C ATOM 0 HA PRO A 43 6.116 -7.569 3.926 1.00 0.00 H new ATOM 0 HB2 PRO A 43 8.188 -9.361 4.369 1.00 0.00 H new ATOM 0 HB3 PRO A 43 8.502 -7.641 4.258 1.00 0.00 H new ATOM 0 HG2 PRO A 43 8.200 -9.354 6.717 1.00 0.00 H new ATOM 0 HG3 PRO A 43 9.373 -8.093 6.391 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.176 -7.634 7.933 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.876 -6.372 6.939 1.00 0.00 H new ATOM 615 N GLY A 44 5.389 -9.984 5.940 1.00 0.00 N ATOM 616 CA GLY A 44 4.652 -11.232 6.018 1.00 0.00 C ATOM 617 C GLY A 44 3.237 -11.039 6.525 1.00 0.00 C ATOM 618 O GLY A 44 2.583 -12.049 6.860 1.00 0.00 O ATOM 619 OXT GLY A 44 2.782 -9.877 6.588 1.00 0.00 O ATOM 0 H GLY A 44 5.658 -9.588 6.841 1.00 0.00 H new ATOM 0 HA2 GLY A 44 4.621 -11.694 5.031 1.00 0.00 H new ATOM 0 HA3 GLY A 44 5.180 -11.921 6.677 1.00 0.00 H new