USER MOD reduce.3.24.130724 H: found=0, std=0, add=278, rem=0, adj=14 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= 0.0354 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.104 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) 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 86:sc= 0.934 USER MOD Single : A 21 THR OG1 : rot -52:sc= 1.59 USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.0433 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 HE2:sc= 0.406 K(o=0.41,f=-5.1!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= -0.507 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 -7.919 10.197 1.026 1.00 0.00 N ATOM 43 CA CYS A 4 -7.029 9.291 0.310 1.00 0.00 C ATOM 44 C CYS A 4 -5.606 9.837 0.271 1.00 0.00 C ATOM 45 O CYS A 4 -5.317 10.796 -0.446 1.00 0.00 O ATOM 46 CB CYS A 4 -7.533 9.054 -1.114 1.00 0.00 C ATOM 47 SG CYS A 4 -8.243 10.525 -1.925 1.00 0.00 S ATOM 0 HA CYS A 4 -7.021 8.342 0.846 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -6.706 8.685 -1.721 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -8.288 8.268 -1.092 1.00 0.00 H new ATOM 52 N THR A 5 -4.720 9.217 1.043 1.00 0.00 N ATOM 53 CA THR A 5 -3.325 9.638 1.096 1.00 0.00 C ATOM 54 C THR A 5 -2.600 9.265 -0.193 1.00 0.00 C ATOM 55 O THR A 5 -2.128 8.139 -0.349 1.00 0.00 O ATOM 56 CB THR A 5 -2.622 8.998 2.294 1.00 0.00 C ATOM 57 OG1 THR A 5 -3.551 8.702 3.321 1.00 0.00 O ATOM 58 CG2 THR A 5 -1.541 9.874 2.891 1.00 0.00 C ATOM 0 H THR A 5 -4.943 8.421 1.641 1.00 0.00 H new ATOM 0 HA THR A 5 -3.300 10.722 1.208 1.00 0.00 H new ATOM 0 HB THR A 5 -2.159 8.090 1.907 1.00 0.00 H new ATOM 0 HG1 THR A 5 -3.082 8.292 4.078 1.00 0.00 H new ATOM 0 HG21 THR A 5 -1.083 9.361 3.736 1.00 0.00 H new ATOM 0 HG22 THR A 5 -0.782 10.080 2.137 1.00 0.00 H new ATOM 0 HG23 THR A 5 -1.979 10.812 3.230 1.00 0.00 H new ATOM 66 N THR A 6 -2.517 10.218 -1.118 1.00 0.00 N ATOM 67 CA THR A 6 -1.852 9.991 -2.398 1.00 0.00 C ATOM 68 C THR A 6 -0.468 9.378 -2.202 1.00 0.00 C ATOM 69 O THR A 6 0.475 10.061 -1.803 1.00 0.00 O ATOM 70 CB THR A 6 -1.734 11.304 -3.175 1.00 0.00 C ATOM 71 OG1 THR A 6 -2.679 12.250 -2.708 1.00 0.00 O ATOM 72 CG2 THR A 6 -1.949 11.139 -4.664 1.00 0.00 C ATOM 0 H THR A 6 -2.902 11.156 -1.005 1.00 0.00 H new ATOM 0 HA THR A 6 -2.459 9.288 -2.969 1.00 0.00 H new ATOM 0 HB THR A 6 -0.714 11.648 -3.007 1.00 0.00 H new ATOM 0 HG1 THR A 6 -2.586 13.083 -3.216 1.00 0.00 H new ATOM 0 HG21 THR A 6 -1.852 12.107 -5.155 1.00 0.00 H new ATOM 0 HG22 THR A 6 -1.204 10.452 -5.065 1.00 0.00 H new ATOM 0 HG23 THR A 6 -2.946 10.739 -4.845 1.00 0.00 H new ATOM 80 N GLY A 7 -0.356 8.084 -2.485 1.00 0.00 N ATOM 81 CA GLY A 7 0.914 7.398 -2.334 1.00 0.00 C ATOM 82 C GLY A 7 1.050 6.216 -3.277 1.00 0.00 C ATOM 83 O GLY A 7 0.445 6.203 -4.349 1.00 0.00 O ATOM 0 H GLY A 7 -1.122 7.498 -2.816 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.727 8.100 -2.517 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.017 7.052 -1.305 1.00 0.00 H new ATOM 87 N PRO A 8 1.844 5.199 -2.902 1.00 0.00 N ATOM 88 CA PRO A 8 2.049 4.009 -3.733 1.00 0.00 C ATOM 89 C PRO A 8 0.830 3.091 -3.743 1.00 0.00 C ATOM 90 O PRO A 8 0.492 2.505 -4.771 1.00 0.00 O ATOM 91 CB PRO A 8 3.235 3.314 -3.065 1.00 0.00 C ATOM 92 CG PRO A 8 3.159 3.731 -1.637 1.00 0.00 C ATOM 93 CD PRO A 8 2.606 5.131 -1.640 1.00 0.00 C ATOM 0 HA PRO A 8 2.220 4.265 -4.779 1.00 0.00 H new ATOM 0 HB2 PRO A 8 3.168 2.231 -3.166 1.00 0.00 H new ATOM 0 HB3 PRO A 8 4.179 3.618 -3.517 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.516 3.059 -1.068 1.00 0.00 H new ATOM 0 HG3 PRO A 8 4.143 3.702 -1.169 1.00 0.00 H new ATOM 0 HD2 PRO A 8 1.967 5.312 -0.775 1.00 0.00 H new ATOM 0 HD3 PRO A 8 3.401 5.876 -1.611 1.00 0.00 H new ATOM 101 N CYS A 9 0.176 2.971 -2.593 1.00 0.00 N ATOM 102 CA CYS A 9 -1.004 2.123 -2.469 1.00 0.00 C ATOM 103 C CYS A 9 -2.263 2.870 -2.898 1.00 0.00 C ATOM 104 O CYS A 9 -3.227 2.264 -3.368 1.00 0.00 O ATOM 105 CB CYS A 9 -1.156 1.632 -1.029 1.00 0.00 C ATOM 106 SG CYS A 9 -1.788 -0.070 -0.887 1.00 0.00 S ATOM 0 H CYS A 9 0.443 3.450 -1.733 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.872 1.265 -3.128 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.188 1.691 -0.532 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.829 2.304 -0.496 1.00 0.00 H new ATOM 111 N CYS A 10 -2.249 4.189 -2.734 1.00 0.00 N ATOM 112 CA CYS A 10 -3.390 5.017 -3.106 1.00 0.00 C ATOM 113 C CYS A 10 -3.132 5.735 -4.425 1.00 0.00 C ATOM 114 O CYS A 10 -2.022 6.201 -4.683 1.00 0.00 O ATOM 115 CB CYS A 10 -3.687 6.038 -2.006 1.00 0.00 C ATOM 116 SG CYS A 10 -4.666 5.373 -0.621 1.00 0.00 S ATOM 0 H CYS A 10 -1.460 4.707 -2.346 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.255 4.366 -3.230 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.744 6.424 -1.618 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.221 6.882 -2.443 1.00 0.00 H new ATOM 121 N ARG A 11 -4.163 5.820 -5.259 1.00 0.00 N ATOM 122 CA ARG A 11 -4.043 6.482 -6.554 1.00 0.00 C ATOM 123 C ARG A 11 -5.375 7.082 -6.993 1.00 0.00 C ATOM 124 O ARG A 11 -5.465 8.275 -7.283 1.00 0.00 O ATOM 125 CB ARG A 11 -3.544 5.494 -7.610 1.00 0.00 C ATOM 126 CG ARG A 11 -3.031 6.162 -8.875 1.00 0.00 C ATOM 127 CD ARG A 11 -3.273 5.296 -10.100 1.00 0.00 C ATOM 128 NE ARG A 11 -2.181 5.396 -11.066 1.00 0.00 N ATOM 129 CZ ARG A 11 -0.999 4.803 -10.912 1.00 0.00 C ATOM 130 NH1 ARG A 11 -0.753 4.068 -9.835 1.00 0.00 N ATOM 131 NH2 ARG A 11 -0.062 4.946 -11.838 1.00 0.00 N ATOM 0 H ARG A 11 -5.089 5.440 -5.063 1.00 0.00 H new ATOM 0 HA ARG A 11 -3.321 7.292 -6.450 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.746 4.888 -7.180 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -4.355 4.814 -7.871 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -3.525 7.125 -9.005 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -1.964 6.362 -8.775 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -3.390 4.257 -9.792 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -4.207 5.595 -10.576 1.00 0.00 H new ATOM 0 HE ARG A 11 -2.333 5.952 -11.907 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -1.471 3.955 -9.120 1.00 0.00 H new ATOM 0 HH12 ARG A 11 0.154 3.616 -9.722 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -0.247 5.510 -12.668 1.00 0.00 H new ATOM 0 HH22 ARG A 11 0.844 4.492 -11.721 1.00 0.00 H new ATOM 145 N GLN A 12 -6.407 6.246 -7.039 1.00 0.00 N ATOM 146 CA GLN A 12 -7.737 6.690 -7.445 1.00 0.00 C ATOM 147 C GLN A 12 -8.559 7.156 -6.245 1.00 0.00 C ATOM 148 O GLN A 12 -9.773 7.333 -6.346 1.00 0.00 O ATOM 149 CB GLN A 12 -8.470 5.557 -8.155 1.00 0.00 C ATOM 150 CG GLN A 12 -8.061 5.381 -9.608 1.00 0.00 C ATOM 151 CD GLN A 12 -9.211 4.928 -10.487 1.00 0.00 C ATOM 152 OE1 GLN A 12 -9.317 3.752 -10.833 1.00 0.00 O ATOM 153 NE2 GLN A 12 -10.079 5.864 -10.853 1.00 0.00 N ATOM 0 H GLN A 12 -6.348 5.256 -6.800 1.00 0.00 H new ATOM 0 HA GLN A 12 -7.615 7.533 -8.125 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -8.286 4.625 -7.620 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -9.543 5.745 -8.109 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -7.668 6.324 -9.988 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -7.253 4.652 -9.668 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -9.952 6.827 -10.542 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -10.873 5.620 -11.445 1.00 0.00 H new ATOM 162 N CYS A 13 -7.891 7.343 -5.110 1.00 0.00 N ATOM 163 CA CYS A 13 -8.548 7.778 -3.882 1.00 0.00 C ATOM 164 C CYS A 13 -9.253 6.609 -3.205 1.00 0.00 C ATOM 165 O CYS A 13 -10.263 6.786 -2.525 1.00 0.00 O ATOM 166 CB CYS A 13 -9.543 8.911 -4.154 1.00 0.00 C ATOM 167 SG CYS A 13 -10.013 9.862 -2.670 1.00 0.00 S ATOM 0 H CYS A 13 -6.886 7.198 -5.016 1.00 0.00 H new ATOM 0 HA CYS A 13 -7.777 8.158 -3.212 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -9.110 9.592 -4.887 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -10.443 8.490 -4.603 1.00 0.00 H new ATOM 172 N LYS A 14 -8.703 5.414 -3.393 1.00 0.00 N ATOM 173 CA LYS A 14 -9.260 4.208 -2.801 1.00 0.00 C ATOM 174 C LYS A 14 -8.143 3.239 -2.442 1.00 0.00 C ATOM 175 O LYS A 14 -7.545 2.616 -3.320 1.00 0.00 O ATOM 176 CB LYS A 14 -10.243 3.543 -3.767 1.00 0.00 C ATOM 177 CG LYS A 14 -11.509 4.351 -4.000 1.00 0.00 C ATOM 178 CD LYS A 14 -12.417 4.327 -2.781 1.00 0.00 C ATOM 179 CE LYS A 14 -13.698 5.108 -3.025 1.00 0.00 C ATOM 180 NZ LYS A 14 -14.825 4.600 -2.196 1.00 0.00 N ATOM 0 H LYS A 14 -7.866 5.257 -3.955 1.00 0.00 H new ATOM 0 HA LYS A 14 -9.797 4.482 -1.893 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -9.745 3.380 -4.723 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -10.515 2.562 -3.377 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -11.246 5.381 -4.239 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -12.044 3.951 -4.861 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -12.661 3.295 -2.528 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -11.890 4.749 -1.925 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -13.529 6.161 -2.801 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -13.966 5.045 -4.080 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -15.680 5.159 -2.392 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -15.004 3.602 -2.427 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -14.580 4.684 -1.189 1.00 0.00 H new ATOM 194 N LEU A 15 -7.856 3.126 -1.147 1.00 0.00 N ATOM 195 CA LEU A 15 -6.798 2.241 -0.662 1.00 0.00 C ATOM 196 C LEU A 15 -6.793 0.916 -1.420 1.00 0.00 C ATOM 197 O LEU A 15 -7.731 0.126 -1.317 1.00 0.00 O ATOM 198 CB LEU A 15 -6.970 1.982 0.837 1.00 0.00 C ATOM 199 CG LEU A 15 -5.672 1.963 1.649 1.00 0.00 C ATOM 200 CD1 LEU A 15 -4.650 1.040 1.004 1.00 0.00 C ATOM 201 CD2 LEU A 15 -5.111 3.371 1.792 1.00 0.00 C ATOM 0 H LEU A 15 -8.343 3.638 -0.412 1.00 0.00 H new ATOM 0 HA LEU A 15 -5.843 2.736 -0.835 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -7.626 2.749 1.249 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -7.476 1.025 0.968 1.00 0.00 H new ATOM 0 HG LEU A 15 -5.895 1.581 2.645 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -3.735 1.040 1.596 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -5.052 0.028 0.958 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -4.430 1.389 -0.005 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -4.189 3.338 2.372 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -4.904 3.782 0.804 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -5.838 4.002 2.303 1.00 0.00 H new ATOM 213 N LYS A 16 -5.731 0.686 -2.188 1.00 0.00 N ATOM 214 CA LYS A 16 -5.601 -0.538 -2.972 1.00 0.00 C ATOM 215 C LYS A 16 -5.941 -1.771 -2.133 1.00 0.00 C ATOM 216 O LYS A 16 -5.994 -1.699 -0.905 1.00 0.00 O ATOM 217 CB LYS A 16 -4.182 -0.660 -3.531 1.00 0.00 C ATOM 218 CG LYS A 16 -4.057 -0.208 -4.977 1.00 0.00 C ATOM 219 CD LYS A 16 -2.619 -0.285 -5.463 1.00 0.00 C ATOM 220 CE LYS A 16 -2.310 0.815 -6.466 1.00 0.00 C ATOM 221 NZ LYS A 16 -1.332 0.368 -7.496 1.00 0.00 N ATOM 0 H LYS A 16 -4.948 1.332 -2.284 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.309 -0.484 -3.799 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -3.505 -0.068 -2.914 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.858 -1.698 -3.454 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -4.690 -0.830 -5.610 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -4.420 0.815 -5.072 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.942 -0.204 -4.613 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.440 -1.258 -5.922 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -3.232 1.131 -6.954 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.913 1.684 -5.941 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -1.148 1.146 -8.161 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -0.443 0.090 -7.033 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -1.721 -0.445 -8.014 1.00 0.00 H new ATOM 235 N PRO A 17 -6.177 -2.920 -2.787 1.00 0.00 N ATOM 236 CA PRO A 17 -6.514 -4.170 -2.096 1.00 0.00 C ATOM 237 C PRO A 17 -5.411 -4.624 -1.148 1.00 0.00 C ATOM 238 O PRO A 17 -4.227 -4.404 -1.403 1.00 0.00 O ATOM 239 CB PRO A 17 -6.692 -5.184 -3.233 1.00 0.00 C ATOM 240 CG PRO A 17 -5.999 -4.581 -4.407 1.00 0.00 C ATOM 241 CD PRO A 17 -6.135 -3.094 -4.248 1.00 0.00 C ATOM 0 HA PRO A 17 -7.400 -4.056 -1.472 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -6.257 -6.149 -2.972 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -7.747 -5.357 -3.445 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -4.950 -4.876 -4.435 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -6.450 -4.917 -5.341 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.295 -2.562 -4.694 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -7.040 -2.718 -4.725 1.00 0.00 H new ATOM 249 N ALA A 18 -5.809 -5.262 -0.053 1.00 0.00 N ATOM 250 CA ALA A 18 -4.857 -5.754 0.936 1.00 0.00 C ATOM 251 C ALA A 18 -3.887 -6.750 0.311 1.00 0.00 C ATOM 252 O ALA A 18 -4.095 -7.212 -0.811 1.00 0.00 O ATOM 253 CB ALA A 18 -5.592 -6.392 2.105 1.00 0.00 C ATOM 0 H ALA A 18 -6.786 -5.451 0.172 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.281 -4.906 1.305 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.869 -6.755 2.835 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -6.241 -5.653 2.574 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -6.193 -7.227 1.745 1.00 0.00 H new ATOM 259 N GLY A 19 -2.827 -7.076 1.042 1.00 0.00 N ATOM 260 CA GLY A 19 -1.841 -8.014 0.539 1.00 0.00 C ATOM 261 C GLY A 19 -1.198 -7.548 -0.754 1.00 0.00 C ATOM 262 O GLY A 19 -0.620 -8.348 -1.490 1.00 0.00 O ATOM 0 H GLY A 19 -2.633 -6.708 1.973 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -1.067 -8.161 1.293 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.316 -8.982 0.376 1.00 0.00 H new ATOM 266 N THR A 20 -1.296 -6.251 -1.031 1.00 0.00 N ATOM 267 CA THR A 20 -0.717 -5.682 -2.243 1.00 0.00 C ATOM 268 C THR A 20 0.583 -4.950 -1.927 1.00 0.00 C ATOM 269 O THR A 20 0.569 -3.839 -1.398 1.00 0.00 O ATOM 270 CB THR A 20 -1.711 -4.726 -2.906 1.00 0.00 C ATOM 271 OG1 THR A 20 -2.904 -5.406 -3.252 1.00 0.00 O ATOM 272 CG2 THR A 20 -1.174 -4.075 -4.163 1.00 0.00 C ATOM 0 H THR A 20 -1.771 -5.575 -0.433 1.00 0.00 H new ATOM 0 HA THR A 20 -0.496 -6.497 -2.932 1.00 0.00 H new ATOM 0 HB THR A 20 -1.898 -3.947 -2.166 1.00 0.00 H new ATOM 0 HG1 THR A 20 -3.507 -5.423 -2.479 1.00 0.00 H new ATOM 0 HG21 THR A 20 -1.931 -3.411 -4.580 1.00 0.00 H new ATOM 0 HG22 THR A 20 -0.280 -3.500 -3.922 1.00 0.00 H new ATOM 0 HG23 THR A 20 -0.925 -4.845 -4.893 1.00 0.00 H new ATOM 280 N THR A 21 1.706 -5.582 -2.254 1.00 0.00 N ATOM 281 CA THR A 21 3.016 -4.993 -2.004 1.00 0.00 C ATOM 282 C THR A 21 3.151 -3.643 -2.703 1.00 0.00 C ATOM 283 O THR A 21 2.638 -3.449 -3.805 1.00 0.00 O ATOM 284 CB THR A 21 4.125 -5.939 -2.473 1.00 0.00 C ATOM 285 OG1 THR A 21 3.602 -7.224 -2.762 1.00 0.00 O ATOM 286 CG2 THR A 21 5.231 -6.113 -1.456 1.00 0.00 C ATOM 0 H THR A 21 1.735 -6.502 -2.693 1.00 0.00 H new ATOM 0 HA THR A 21 3.115 -4.835 -0.930 1.00 0.00 H new ATOM 0 HB THR A 21 4.542 -5.473 -3.366 1.00 0.00 H new ATOM 0 HG1 THR A 21 3.085 -7.547 -1.994 1.00 0.00 H new ATOM 0 HG21 THR A 21 5.984 -6.795 -1.851 1.00 0.00 H new ATOM 0 HG22 THR A 21 5.690 -5.146 -1.248 1.00 0.00 H new ATOM 0 HG23 THR A 21 4.817 -6.523 -0.535 1.00 0.00 H new ATOM 294 N CYS A 22 3.844 -2.714 -2.053 1.00 0.00 N ATOM 295 CA CYS A 22 4.047 -1.381 -2.610 1.00 0.00 C ATOM 296 C CYS A 22 5.239 -1.365 -3.561 1.00 0.00 C ATOM 297 O CYS A 22 5.102 -1.027 -4.737 1.00 0.00 O ATOM 298 CB CYS A 22 4.261 -0.365 -1.487 1.00 0.00 C ATOM 299 SG CYS A 22 2.728 0.153 -0.650 1.00 0.00 S ATOM 0 H CYS A 22 4.275 -2.859 -1.140 1.00 0.00 H new ATOM 0 HA CYS A 22 3.154 -1.108 -3.172 1.00 0.00 H new ATOM 0 HB2 CYS A 22 4.939 -0.793 -0.748 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.753 0.516 -1.898 1.00 0.00 H new ATOM 304 N TRP A 23 6.407 -1.730 -3.045 1.00 0.00 N ATOM 305 CA TRP A 23 7.623 -1.756 -3.849 1.00 0.00 C ATOM 306 C TRP A 23 7.843 -3.137 -4.459 1.00 0.00 C ATOM 307 O TRP A 23 7.556 -3.361 -5.635 1.00 0.00 O ATOM 308 CB TRP A 23 8.832 -1.356 -2.996 1.00 0.00 C ATOM 309 CG TRP A 23 9.463 -0.068 -3.429 1.00 0.00 C ATOM 310 CD1 TRP A 23 8.845 0.980 -4.048 1.00 0.00 C ATOM 311 CD2 TRP A 23 10.836 0.307 -3.276 1.00 0.00 C ATOM 312 NE1 TRP A 23 9.750 1.985 -4.289 1.00 0.00 N ATOM 313 CE2 TRP A 23 10.980 1.596 -3.825 1.00 0.00 C ATOM 314 CE3 TRP A 23 11.959 -0.320 -2.728 1.00 0.00 C ATOM 315 CZ2 TRP A 23 12.200 2.267 -3.840 1.00 0.00 C ATOM 316 CZ3 TRP A 23 13.169 0.347 -2.745 1.00 0.00 C ATOM 317 CH2 TRP A 23 13.281 1.629 -3.297 1.00 0.00 C ATOM 0 H TRP A 23 6.538 -2.012 -2.073 1.00 0.00 H new ATOM 0 HA TRP A 23 7.510 -1.038 -4.661 1.00 0.00 H new ATOM 0 HB2 TRP A 23 8.520 -1.268 -1.955 1.00 0.00 H new ATOM 0 HB3 TRP A 23 9.577 -2.150 -3.039 1.00 0.00 H new ATOM 0 HD1 TRP A 23 7.798 1.014 -4.310 1.00 0.00 H new ATOM 0 HE1 TRP A 23 9.541 2.876 -4.740 1.00 0.00 H new ATOM 0 HE3 TRP A 23 11.882 -1.308 -2.299 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 12.289 3.256 -4.265 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 14.043 -0.129 -2.325 1.00 0.00 H new ATOM 0 HH2 TRP A 23 14.241 2.124 -3.294 1.00 0.00 H new ATOM 328 N ARG A 24 8.353 -4.058 -3.651 1.00 0.00 N ATOM 329 CA ARG A 24 8.613 -5.419 -4.107 1.00 0.00 C ATOM 330 C ARG A 24 9.586 -5.423 -5.282 1.00 0.00 C ATOM 331 O ARG A 24 9.175 -5.469 -6.441 1.00 0.00 O ATOM 332 CB ARG A 24 7.305 -6.102 -4.511 1.00 0.00 C ATOM 333 CG ARG A 24 7.276 -7.590 -4.202 1.00 0.00 C ATOM 334 CD ARG A 24 8.426 -8.322 -4.875 1.00 0.00 C ATOM 335 NE ARG A 24 8.033 -9.650 -5.339 1.00 0.00 N ATOM 336 CZ ARG A 24 7.347 -9.872 -6.458 1.00 0.00 C ATOM 337 NH1 ARG A 24 6.976 -8.858 -7.230 1.00 0.00 N ATOM 338 NH2 ARG A 24 7.031 -11.112 -6.807 1.00 0.00 N ATOM 0 H ARG A 24 8.595 -3.888 -2.675 1.00 0.00 H new ATOM 0 HA ARG A 24 9.064 -5.972 -3.283 1.00 0.00 H new ATOM 0 HB2 ARG A 24 6.477 -5.616 -3.996 1.00 0.00 H new ATOM 0 HB3 ARG A 24 7.144 -5.958 -5.579 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.330 -7.740 -3.124 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.329 -8.014 -4.536 1.00 0.00 H new ATOM 0 HD2 ARG A 24 8.785 -7.734 -5.720 1.00 0.00 H new ATOM 0 HD3 ARG A 24 9.256 -8.414 -4.175 1.00 0.00 H new ATOM 0 HE ARG A 24 8.300 -10.455 -4.772 1.00 0.00 H new ATOM 0 HH11 ARG A 24 7.216 -7.902 -6.967 1.00 0.00 H new ATOM 0 HH12 ARG A 24 6.451 -9.035 -8.086 1.00 0.00 H new ATOM 0 HH21 ARG A 24 7.314 -11.895 -6.218 1.00 0.00 H new ATOM 0 HH22 ARG A 24 6.505 -11.282 -7.664 1.00 0.00 H new ATOM 352 N THR A 25 10.879 -5.374 -4.974 1.00 0.00 N ATOM 353 CA THR A 25 11.910 -5.372 -6.006 1.00 0.00 C ATOM 354 C THR A 25 12.763 -6.633 -5.926 1.00 0.00 C ATOM 355 O THR A 25 13.117 -7.222 -6.947 1.00 0.00 O ATOM 356 CB THR A 25 12.796 -4.133 -5.868 1.00 0.00 C ATOM 357 OG1 THR A 25 13.599 -4.218 -4.703 1.00 0.00 O ATOM 358 CG2 THR A 25 12.011 -2.841 -5.791 1.00 0.00 C ATOM 0 H THR A 25 11.237 -5.335 -4.020 1.00 0.00 H new ATOM 0 HA THR A 25 11.416 -5.351 -6.978 1.00 0.00 H new ATOM 0 HB THR A 25 13.408 -4.114 -6.770 1.00 0.00 H new ATOM 0 HG1 THR A 25 14.160 -3.417 -4.633 1.00 0.00 H new ATOM 0 HG21 THR A 25 12.700 -2.002 -5.694 1.00 0.00 H new ATOM 0 HG22 THR A 25 11.418 -2.721 -6.698 1.00 0.00 H new ATOM 0 HG23 THR A 25 11.349 -2.869 -4.926 1.00 0.00 H new ATOM 366 N SER A 26 13.088 -7.041 -4.705 1.00 0.00 N ATOM 367 CA SER A 26 13.900 -8.234 -4.486 1.00 0.00 C ATOM 368 C SER A 26 14.118 -8.479 -2.998 1.00 0.00 C ATOM 369 O SER A 26 14.103 -9.620 -2.537 1.00 0.00 O ATOM 370 CB SER A 26 15.249 -8.097 -5.195 1.00 0.00 C ATOM 371 OG SER A 26 15.683 -9.343 -5.711 1.00 0.00 O ATOM 0 H SER A 26 12.802 -6.564 -3.850 1.00 0.00 H new ATOM 0 HA SER A 26 13.364 -9.087 -4.901 1.00 0.00 H new ATOM 0 HB2 SER A 26 15.165 -7.373 -6.006 1.00 0.00 H new ATOM 0 HB3 SER A 26 15.992 -7.710 -4.498 1.00 0.00 H new ATOM 0 HG SER A 26 16.546 -9.228 -6.161 1.00 0.00 H new ATOM 377 N VAL A 27 14.321 -7.399 -2.251 1.00 0.00 N ATOM 378 CA VAL A 27 14.543 -7.494 -0.813 1.00 0.00 C ATOM 379 C VAL A 27 13.372 -6.901 -0.037 1.00 0.00 C ATOM 380 O VAL A 27 13.021 -7.381 1.040 1.00 0.00 O ATOM 381 CB VAL A 27 15.837 -6.772 -0.395 1.00 0.00 C ATOM 382 CG1 VAL A 27 16.179 -7.084 1.054 1.00 0.00 C ATOM 383 CG2 VAL A 27 16.985 -7.155 -1.316 1.00 0.00 C ATOM 0 H VAL A 27 14.336 -6.447 -2.618 1.00 0.00 H new ATOM 0 HA VAL A 27 14.635 -8.554 -0.577 1.00 0.00 H new ATOM 0 HB VAL A 27 15.675 -5.698 -0.483 1.00 0.00 H new ATOM 0 HG11 VAL A 27 17.096 -6.565 1.331 1.00 0.00 H new ATOM 0 HG12 VAL A 27 15.365 -6.753 1.699 1.00 0.00 H new ATOM 0 HG13 VAL A 27 16.320 -8.158 1.171 1.00 0.00 H new ATOM 0 HG21 VAL A 27 17.891 -6.635 -1.004 1.00 0.00 H new ATOM 0 HG22 VAL A 27 17.149 -8.231 -1.265 1.00 0.00 H new ATOM 0 HG23 VAL A 27 16.739 -6.874 -2.340 1.00 0.00 H new ATOM 393 N SER A 28 12.771 -5.855 -0.593 1.00 0.00 N ATOM 394 CA SER A 28 11.639 -5.195 0.045 1.00 0.00 C ATOM 395 C SER A 28 10.332 -5.901 -0.300 1.00 0.00 C ATOM 396 O SER A 28 10.174 -6.433 -1.399 1.00 0.00 O ATOM 397 CB SER A 28 11.571 -3.727 -0.384 1.00 0.00 C ATOM 398 OG SER A 28 12.152 -2.882 0.594 1.00 0.00 O ATOM 0 H SER A 28 13.049 -5.446 -1.485 1.00 0.00 H new ATOM 0 HA SER A 28 11.782 -5.244 1.125 1.00 0.00 H new ATOM 0 HB2 SER A 28 12.089 -3.598 -1.334 1.00 0.00 H new ATOM 0 HB3 SER A 28 10.532 -3.440 -0.546 1.00 0.00 H new ATOM 0 HG SER A 28 12.097 -1.950 0.295 1.00 0.00 H new ATOM 404 N SER A 29 9.398 -5.903 0.645 1.00 0.00 N ATOM 405 CA SER A 29 8.105 -6.544 0.440 1.00 0.00 C ATOM 406 C SER A 29 7.105 -6.104 1.504 1.00 0.00 C ATOM 407 O SER A 29 6.835 -6.834 2.458 1.00 0.00 O ATOM 408 CB SER A 29 8.257 -8.066 0.465 1.00 0.00 C ATOM 409 OG SER A 29 7.132 -8.702 -0.117 1.00 0.00 O ATOM 0 H SER A 29 9.513 -5.468 1.560 1.00 0.00 H new ATOM 0 HA SER A 29 7.727 -6.239 -0.536 1.00 0.00 H new ATOM 0 HB2 SER A 29 9.160 -8.353 -0.074 1.00 0.00 H new ATOM 0 HB3 SER A 29 8.378 -8.405 1.494 1.00 0.00 H new ATOM 0 HG SER A 29 7.255 -9.674 -0.090 1.00 0.00 H new ATOM 415 N HIS A 30 6.557 -4.905 1.334 1.00 0.00 N ATOM 416 CA HIS A 30 5.586 -4.367 2.280 1.00 0.00 C ATOM 417 C HIS A 30 4.169 -4.482 1.728 1.00 0.00 C ATOM 418 O HIS A 30 3.758 -3.693 0.877 1.00 0.00 O ATOM 419 CB HIS A 30 5.906 -2.905 2.595 1.00 0.00 C ATOM 420 CG HIS A 30 7.271 -2.703 3.177 1.00 0.00 C ATOM 421 ND1 HIS A 30 7.497 -2.000 4.342 1.00 0.00 N ATOM 422 CD2 HIS A 30 8.487 -3.118 2.748 1.00 0.00 C ATOM 423 CE1 HIS A 30 8.792 -1.990 4.604 1.00 0.00 C ATOM 424 NE2 HIS A 30 9.414 -2.662 3.653 1.00 0.00 N ATOM 0 H HIS A 30 6.769 -4.288 0.550 1.00 0.00 H new ATOM 0 HA HIS A 30 5.648 -4.951 3.198 1.00 0.00 H new ATOM 0 HB2 HIS A 30 5.819 -2.317 1.681 1.00 0.00 H new ATOM 0 HB3 HIS A 30 5.162 -2.521 3.293 1.00 0.00 H new ATOM 0 HD1 HIS A 30 6.777 -1.557 4.912 1.00 0.00 H new ATOM 0 HD2 HIS A 30 8.690 -3.699 1.860 1.00 0.00 H new ATOM 0 HE1 HIS A 30 9.262 -1.513 5.452 1.00 0.00 H new ATOM 433 N TYR A 31 3.426 -5.468 2.219 1.00 0.00 N ATOM 434 CA TYR A 31 2.055 -5.686 1.775 1.00 0.00 C ATOM 435 C TYR A 31 1.113 -4.658 2.394 1.00 0.00 C ATOM 436 O TYR A 31 1.284 -4.260 3.546 1.00 0.00 O ATOM 437 CB TYR A 31 1.597 -7.099 2.140 1.00 0.00 C ATOM 438 CG TYR A 31 2.268 -8.183 1.327 1.00 0.00 C ATOM 439 CD1 TYR A 31 2.974 -9.207 1.947 1.00 0.00 C ATOM 440 CD2 TYR A 31 2.196 -8.182 -0.060 1.00 0.00 C ATOM 441 CE1 TYR A 31 3.589 -10.199 1.208 1.00 0.00 C ATOM 442 CE2 TYR A 31 2.809 -9.171 -0.807 1.00 0.00 C ATOM 443 CZ TYR A 31 3.503 -10.176 -0.168 1.00 0.00 C ATOM 444 OH TYR A 31 4.114 -11.163 -0.908 1.00 0.00 O ATOM 0 H TYR A 31 3.751 -6.129 2.925 1.00 0.00 H new ATOM 0 HA TYR A 31 2.028 -5.571 0.691 1.00 0.00 H new ATOM 0 HB2 TYR A 31 1.796 -7.274 3.197 1.00 0.00 H new ATOM 0 HB3 TYR A 31 0.518 -7.169 2.002 1.00 0.00 H new ATOM 0 HD1 TYR A 31 3.043 -9.228 3.025 1.00 0.00 H new ATOM 0 HD2 TYR A 31 1.652 -7.396 -0.563 1.00 0.00 H new ATOM 0 HE1 TYR A 31 4.134 -10.988 1.705 1.00 0.00 H new ATOM 0 HE2 TYR A 31 2.744 -9.156 -1.885 1.00 0.00 H new ATOM 0 HH TYR A 31 3.957 -11.001 -1.862 1.00 0.00 H new ATOM 454 N CYS A 32 0.119 -4.232 1.621 1.00 0.00 N ATOM 455 CA CYS A 32 -0.849 -3.250 2.093 1.00 0.00 C ATOM 456 C CYS A 32 -1.959 -3.923 2.893 1.00 0.00 C ATOM 457 O CYS A 32 -2.359 -5.048 2.594 1.00 0.00 O ATOM 458 CB CYS A 32 -1.448 -2.487 0.911 1.00 0.00 C ATOM 459 SG CYS A 32 -0.631 -0.897 0.561 1.00 0.00 S ATOM 0 H CYS A 32 -0.037 -4.552 0.665 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.330 -2.548 2.745 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.393 -3.115 0.022 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -2.504 -2.305 1.108 1.00 0.00 H new ATOM 464 N THR A 33 -2.455 -3.226 3.909 1.00 0.00 N ATOM 465 CA THR A 33 -3.522 -3.755 4.750 1.00 0.00 C ATOM 466 C THR A 33 -4.862 -3.116 4.397 1.00 0.00 C ATOM 467 O THR A 33 -5.782 -3.092 5.214 1.00 0.00 O ATOM 468 CB THR A 33 -3.203 -3.515 6.227 1.00 0.00 C ATOM 469 OG1 THR A 33 -3.472 -2.171 6.585 1.00 0.00 O ATOM 470 CG2 THR A 33 -1.761 -3.805 6.584 1.00 0.00 C ATOM 0 H THR A 33 -2.135 -2.293 4.170 1.00 0.00 H new ATOM 0 HA THR A 33 -3.593 -4.828 4.570 1.00 0.00 H new ATOM 0 HB THR A 33 -3.842 -4.207 6.776 1.00 0.00 H new ATOM 0 HG1 THR A 33 -3.264 -2.037 7.533 1.00 0.00 H new ATOM 0 HG21 THR A 33 -1.604 -3.614 7.646 1.00 0.00 H new ATOM 0 HG22 THR A 33 -1.535 -4.849 6.365 1.00 0.00 H new ATOM 0 HG23 THR A 33 -1.105 -3.161 5.998 1.00 0.00 H new ATOM 478 N GLY A 34 -4.966 -2.598 3.175 1.00 0.00 N ATOM 479 CA GLY A 34 -6.198 -1.965 2.738 1.00 0.00 C ATOM 480 C GLY A 34 -6.688 -0.906 3.708 1.00 0.00 C ATOM 481 O GLY A 34 -7.886 -0.636 3.789 1.00 0.00 O ATOM 0 H GLY A 34 -4.219 -2.606 2.481 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -6.041 -1.511 1.760 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -6.969 -2.726 2.617 1.00 0.00 H new ATOM 485 N ARG A 35 -5.759 -0.305 4.445 1.00 0.00 N ATOM 486 CA ARG A 35 -6.102 0.729 5.415 1.00 0.00 C ATOM 487 C ARG A 35 -5.412 2.045 5.077 1.00 0.00 C ATOM 488 O ARG A 35 -6.057 3.012 4.672 1.00 0.00 O ATOM 489 CB ARG A 35 -5.714 0.283 6.826 1.00 0.00 C ATOM 490 CG ARG A 35 -6.737 -0.631 7.478 1.00 0.00 C ATOM 491 CD ARG A 35 -7.939 0.150 7.984 1.00 0.00 C ATOM 492 NE ARG A 35 -9.055 0.109 7.042 1.00 0.00 N ATOM 493 CZ ARG A 35 -10.103 0.927 7.098 1.00 0.00 C ATOM 494 NH1 ARG A 35 -10.183 1.851 8.048 1.00 0.00 N ATOM 495 NH2 ARG A 35 -11.075 0.822 6.202 1.00 0.00 N ATOM 0 H ARG A 35 -4.763 -0.516 4.389 1.00 0.00 H new ATOM 0 HA ARG A 35 -7.180 0.886 5.374 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -4.754 -0.231 6.784 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -5.576 1.165 7.452 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -7.066 -1.382 6.760 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -6.273 -1.165 8.307 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -8.259 -0.258 8.943 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -7.650 1.186 8.159 1.00 0.00 H new ATOM 0 HE ARG A 35 -9.029 -0.588 6.298 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -9.439 1.937 8.740 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -10.989 2.475 8.086 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -11.019 0.114 5.470 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -11.878 1.449 6.245 1.00 0.00 H new ATOM 509 N SER A 36 -4.098 2.070 5.250 1.00 0.00 N ATOM 510 CA SER A 36 -3.311 3.264 4.967 1.00 0.00 C ATOM 511 C SER A 36 -2.594 3.136 3.627 1.00 0.00 C ATOM 512 O SER A 36 -2.190 2.043 3.230 1.00 0.00 O ATOM 513 CB SER A 36 -2.292 3.504 6.082 1.00 0.00 C ATOM 514 OG SER A 36 -1.833 4.845 6.076 1.00 0.00 O ATOM 0 H SER A 36 -3.553 1.276 5.586 1.00 0.00 H new ATOM 0 HA SER A 36 -3.991 4.114 4.916 1.00 0.00 H new ATOM 0 HB2 SER A 36 -2.744 3.276 7.047 1.00 0.00 H new ATOM 0 HB3 SER A 36 -1.447 2.827 5.958 1.00 0.00 H new ATOM 0 HG SER A 36 -1.184 4.972 6.799 1.00 0.00 H new ATOM 520 N CYS A 37 -2.439 4.260 2.934 1.00 0.00 N ATOM 521 CA CYS A 37 -1.769 4.270 1.639 1.00 0.00 C ATOM 522 C CYS A 37 -0.263 4.077 1.800 1.00 0.00 C ATOM 523 O CYS A 37 0.433 3.732 0.844 1.00 0.00 O ATOM 524 CB CYS A 37 -2.048 5.583 0.904 1.00 0.00 C ATOM 525 SG CYS A 37 -3.775 6.156 1.026 1.00 0.00 S ATOM 0 H CYS A 37 -2.768 5.173 3.247 1.00 0.00 H new ATOM 0 HA CYS A 37 -2.163 3.441 1.052 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -1.391 6.356 1.303 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -1.792 5.459 -0.148 1.00 0.00 H new ATOM 530 N GLU A 38 0.237 4.301 3.012 1.00 0.00 N ATOM 531 CA GLU A 38 1.660 4.151 3.292 1.00 0.00 C ATOM 532 C GLU A 38 1.971 2.746 3.796 1.00 0.00 C ATOM 533 O GLU A 38 1.576 2.370 4.900 1.00 0.00 O ATOM 534 CB GLU A 38 2.110 5.187 4.323 1.00 0.00 C ATOM 535 CG GLU A 38 1.869 6.623 3.889 1.00 0.00 C ATOM 536 CD GLU A 38 2.947 7.139 2.956 1.00 0.00 C ATOM 537 OE1 GLU A 38 3.605 6.309 2.293 1.00 0.00 O ATOM 538 OE2 GLU A 38 3.133 8.372 2.887 1.00 0.00 O ATOM 0 H GLU A 38 -0.323 4.587 3.815 1.00 0.00 H new ATOM 0 HA GLU A 38 2.206 4.312 2.363 1.00 0.00 H new ATOM 0 HB2 GLU A 38 1.584 5.007 5.260 1.00 0.00 H new ATOM 0 HB3 GLU A 38 3.173 5.050 4.523 1.00 0.00 H new ATOM 0 HG2 GLU A 38 0.901 6.691 3.393 1.00 0.00 H new ATOM 0 HG3 GLU A 38 1.821 7.262 4.771 1.00 0.00 H new ATOM 545 N CYS A 39 2.681 1.974 2.980 1.00 0.00 N ATOM 546 CA CYS A 39 3.046 0.609 3.343 1.00 0.00 C ATOM 547 C CYS A 39 3.922 0.596 4.596 1.00 0.00 C ATOM 548 O CYS A 39 5.076 1.023 4.557 1.00 0.00 O ATOM 549 CB CYS A 39 3.784 -0.066 2.186 1.00 0.00 C ATOM 550 SG CYS A 39 2.695 -0.972 1.039 1.00 0.00 S ATOM 0 H CYS A 39 3.015 2.270 2.063 1.00 0.00 H new ATOM 0 HA CYS A 39 2.130 0.057 3.554 1.00 0.00 H new ATOM 0 HB2 CYS A 39 4.333 0.692 1.627 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.521 -0.758 2.593 1.00 0.00 H new ATOM 555 N PRO A 40 3.388 0.104 5.730 1.00 0.00 N ATOM 556 CA PRO A 40 4.136 0.042 6.990 1.00 0.00 C ATOM 557 C PRO A 40 5.273 -0.972 6.938 1.00 0.00 C ATOM 558 O PRO A 40 5.450 -1.672 5.940 1.00 0.00 O ATOM 559 CB PRO A 40 3.082 -0.387 8.013 1.00 0.00 C ATOM 560 CG PRO A 40 2.050 -1.106 7.215 1.00 0.00 C ATOM 561 CD PRO A 40 2.019 -0.428 5.874 1.00 0.00 C ATOM 0 HA PRO A 40 4.613 0.993 7.227 1.00 0.00 H new ATOM 0 HB2 PRO A 40 3.513 -1.034 8.778 1.00 0.00 H new ATOM 0 HB3 PRO A 40 2.656 0.474 8.527 1.00 0.00 H new ATOM 0 HG2 PRO A 40 2.301 -2.162 7.113 1.00 0.00 H new ATOM 0 HG3 PRO A 40 1.076 -1.055 7.701 1.00 0.00 H new ATOM 0 HD2 PRO A 40 1.773 -1.128 5.075 1.00 0.00 H new ATOM 0 HD3 PRO A 40 1.273 0.366 5.842 1.00 0.00 H new ATOM 569 N SER A 41 6.042 -1.048 8.019 1.00 0.00 N ATOM 570 CA SER A 41 7.163 -1.977 8.097 1.00 0.00 C ATOM 571 C SER A 41 6.697 -3.354 8.562 1.00 0.00 C ATOM 572 O SER A 41 7.179 -3.880 9.566 1.00 0.00 O ATOM 573 CB SER A 41 8.234 -1.437 9.047 1.00 0.00 C ATOM 574 OG SER A 41 8.294 -0.022 8.998 1.00 0.00 O ATOM 0 H SER A 41 5.909 -0.477 8.854 1.00 0.00 H new ATOM 0 HA SER A 41 7.591 -2.078 7.100 1.00 0.00 H new ATOM 0 HB2 SER A 41 8.017 -1.760 10.065 1.00 0.00 H new ATOM 0 HB3 SER A 41 9.205 -1.855 8.780 1.00 0.00 H new ATOM 0 HG SER A 41 8.985 0.298 9.615 1.00 0.00 H new ATOM 580 N TYR A 42 5.755 -3.933 7.825 1.00 0.00 N ATOM 581 CA TYR A 42 5.222 -5.249 8.160 1.00 0.00 C ATOM 582 C TYR A 42 5.544 -6.262 7.063 1.00 0.00 C ATOM 583 O TYR A 42 4.707 -6.551 6.208 1.00 0.00 O ATOM 584 CB TYR A 42 3.709 -5.172 8.371 1.00 0.00 C ATOM 585 CG TYR A 42 3.309 -4.932 9.809 1.00 0.00 C ATOM 586 CD1 TYR A 42 3.025 -5.994 10.658 1.00 0.00 C ATOM 587 CD2 TYR A 42 3.216 -3.642 10.318 1.00 0.00 C ATOM 588 CE1 TYR A 42 2.659 -5.779 11.973 1.00 0.00 C ATOM 589 CE2 TYR A 42 2.851 -3.419 11.632 1.00 0.00 C ATOM 590 CZ TYR A 42 2.574 -4.490 12.455 1.00 0.00 C ATOM 591 OH TYR A 42 2.210 -4.272 13.764 1.00 0.00 O ATOM 0 H TYR A 42 5.345 -3.512 6.992 1.00 0.00 H new ATOM 0 HA TYR A 42 5.694 -5.580 9.085 1.00 0.00 H new ATOM 0 HB2 TYR A 42 3.305 -4.371 7.752 1.00 0.00 H new ATOM 0 HB3 TYR A 42 3.255 -6.101 8.027 1.00 0.00 H new ATOM 0 HD1 TYR A 42 3.091 -7.005 10.284 1.00 0.00 H new ATOM 0 HD2 TYR A 42 3.432 -2.801 9.676 1.00 0.00 H new ATOM 0 HE1 TYR A 42 2.441 -6.616 12.620 1.00 0.00 H new ATOM 0 HE2 TYR A 42 2.783 -2.411 12.013 1.00 0.00 H new ATOM 0 HH TYR A 42 2.199 -3.309 13.944 1.00 0.00 H new ATOM 601 N PRO A 43 6.769 -6.817 7.075 1.00 0.00 N ATOM 602 CA PRO A 43 7.198 -7.802 6.077 1.00 0.00 C ATOM 603 C PRO A 43 6.217 -8.962 5.948 1.00 0.00 C ATOM 604 O PRO A 43 5.445 -9.240 6.866 1.00 0.00 O ATOM 605 CB PRO A 43 8.542 -8.296 6.618 1.00 0.00 C ATOM 606 CG PRO A 43 9.046 -7.176 7.461 1.00 0.00 C ATOM 607 CD PRO A 43 7.828 -6.529 8.060 1.00 0.00 C ATOM 0 HA PRO A 43 7.259 -7.369 5.079 1.00 0.00 H new ATOM 0 HB2 PRO A 43 8.422 -9.208 7.202 1.00 0.00 H new ATOM 0 HB3 PRO A 43 9.235 -8.525 5.808 1.00 0.00 H new ATOM 0 HG2 PRO A 43 9.715 -7.543 8.239 1.00 0.00 H new ATOM 0 HG3 PRO A 43 9.613 -6.462 6.864 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.591 -6.947 9.038 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.969 -5.457 8.197 1.00 0.00 H new ATOM 615 N GLY A 44 6.253 -9.637 4.804 1.00 0.00 N ATOM 616 CA GLY A 44 5.362 -10.759 4.576 1.00 0.00 C ATOM 617 C GLY A 44 5.881 -11.706 3.512 1.00 0.00 C ATOM 618 O GLY A 44 6.869 -11.353 2.834 1.00 0.00 O ATOM 619 OXT GLY A 44 5.301 -12.801 3.358 1.00 0.00 O ATOM 0 H GLY A 44 6.884 -9.427 4.030 1.00 0.00 H new ATOM 0 HA2 GLY A 44 5.225 -11.306 5.509 1.00 0.00 H new ATOM 0 HA3 GLY A 44 4.382 -10.386 4.279 1.00 0.00 H new