USER MOD reduce.3.24.130724 H: found=0, std=0, add=268, rem=0, adj=13 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= 0.0633 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -0.141 K(o=-0.14,f=-7!) 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 -130:sc=-0.00974 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.00852 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0.0406 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 46:sc= 0.153 USER MOD Single : A 30 HIS : no HD1:sc= -1.63 K(o=-1.6,f=-1.1) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot -145:sc= -0.278 USER MOD Single : A 41 SER OG : rot 180:sc= 0.00152 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 42 N CYS A 4 11.676 8.402 -4.079 1.00 0.00 N ATOM 43 CA CYS A 4 10.997 7.196 -4.539 1.00 0.00 C ATOM 44 C CYS A 4 10.737 6.241 -3.379 1.00 0.00 C ATOM 45 O CYS A 4 11.645 5.553 -2.913 1.00 0.00 O ATOM 46 CB CYS A 4 11.829 6.496 -5.615 1.00 0.00 C ATOM 47 SG CYS A 4 11.749 7.291 -7.252 1.00 0.00 S ATOM 0 HA CYS A 4 10.038 7.490 -4.965 1.00 0.00 H new ATOM 0 HB2 CYS A 4 12.869 6.462 -5.290 1.00 0.00 H new ATOM 0 HB3 CYS A 4 11.490 5.464 -5.707 1.00 0.00 H new ATOM 52 N THR A 5 9.491 6.204 -2.917 1.00 0.00 N ATOM 53 CA THR A 5 9.112 5.333 -1.811 1.00 0.00 C ATOM 54 C THR A 5 9.353 3.869 -2.164 1.00 0.00 C ATOM 55 O THR A 5 9.344 3.494 -3.337 1.00 0.00 O ATOM 56 CB THR A 5 7.642 5.547 -1.447 1.00 0.00 C ATOM 57 OG1 THR A 5 7.216 6.844 -1.824 1.00 0.00 O ATOM 58 CG2 THR A 5 7.361 5.383 0.031 1.00 0.00 C ATOM 0 H THR A 5 8.727 6.767 -3.291 1.00 0.00 H new ATOM 0 HA THR A 5 9.733 5.587 -0.952 1.00 0.00 H new ATOM 0 HB THR A 5 7.095 4.778 -1.992 1.00 0.00 H new ATOM 0 HG1 THR A 5 6.273 6.961 -1.585 1.00 0.00 H new ATOM 0 HG21 THR A 5 6.300 5.548 0.220 1.00 0.00 H new ATOM 0 HG22 THR A 5 7.633 4.375 0.343 1.00 0.00 H new ATOM 0 HG23 THR A 5 7.947 6.108 0.595 1.00 0.00 H new ATOM 66 N THR A 6 9.567 3.046 -1.143 1.00 0.00 N ATOM 67 CA THR A 6 9.810 1.623 -1.346 1.00 0.00 C ATOM 68 C THR A 6 9.021 0.788 -0.342 1.00 0.00 C ATOM 69 O THR A 6 8.978 1.105 0.846 1.00 0.00 O ATOM 70 CB THR A 6 11.303 1.316 -1.221 1.00 0.00 C ATOM 71 OG1 THR A 6 11.899 2.126 -0.224 1.00 0.00 O ATOM 72 CG2 THR A 6 12.068 1.534 -2.508 1.00 0.00 C ATOM 0 H THR A 6 9.577 3.340 -0.166 1.00 0.00 H new ATOM 0 HA THR A 6 9.476 1.362 -2.350 1.00 0.00 H new ATOM 0 HB THR A 6 11.360 0.260 -0.958 1.00 0.00 H new ATOM 0 HG1 THR A 6 12.853 1.914 -0.158 1.00 0.00 H new ATOM 0 HG21 THR A 6 13.120 1.298 -2.350 1.00 0.00 H new ATOM 0 HG22 THR A 6 11.664 0.886 -3.286 1.00 0.00 H new ATOM 0 HG23 THR A 6 11.972 2.575 -2.817 1.00 0.00 H new ATOM 80 N GLY A 7 8.399 -0.281 -0.829 1.00 0.00 N ATOM 81 CA GLY A 7 7.621 -1.145 0.039 1.00 0.00 C ATOM 82 C GLY A 7 6.617 -1.986 -0.728 1.00 0.00 C ATOM 83 O GLY A 7 6.507 -1.864 -1.948 1.00 0.00 O ATOM 0 H GLY A 7 8.420 -0.564 -1.809 1.00 0.00 H new ATOM 0 HA2 GLY A 7 8.294 -1.801 0.591 1.00 0.00 H new ATOM 0 HA3 GLY A 7 7.094 -0.537 0.775 1.00 0.00 H new ATOM 87 N PRO A 8 5.864 -2.857 -0.035 1.00 0.00 N ATOM 88 CA PRO A 8 4.866 -3.719 -0.670 1.00 0.00 C ATOM 89 C PRO A 8 3.568 -2.980 -0.981 1.00 0.00 C ATOM 90 O PRO A 8 2.490 -3.388 -0.548 1.00 0.00 O ATOM 91 CB PRO A 8 4.629 -4.798 0.384 1.00 0.00 C ATOM 92 CG PRO A 8 4.867 -4.109 1.683 1.00 0.00 C ATOM 93 CD PRO A 8 5.930 -3.072 1.424 1.00 0.00 C ATOM 0 HA PRO A 8 5.205 -4.102 -1.632 1.00 0.00 H new ATOM 0 HB2 PRO A 8 3.615 -5.195 0.325 1.00 0.00 H new ATOM 0 HB3 PRO A 8 5.309 -5.639 0.251 1.00 0.00 H new ATOM 0 HG2 PRO A 8 3.952 -3.644 2.050 1.00 0.00 H new ATOM 0 HG3 PRO A 8 5.192 -4.817 2.445 1.00 0.00 H new ATOM 0 HD2 PRO A 8 5.733 -2.151 1.973 1.00 0.00 H new ATOM 0 HD3 PRO A 8 6.915 -3.423 1.733 1.00 0.00 H new ATOM 101 N CYS A 9 3.676 -1.890 -1.736 1.00 0.00 N ATOM 102 CA CYS A 9 2.507 -1.098 -2.103 1.00 0.00 C ATOM 103 C CYS A 9 2.870 -0.026 -3.126 1.00 0.00 C ATOM 104 O CYS A 9 2.298 1.064 -3.127 1.00 0.00 O ATOM 105 CB CYS A 9 1.896 -0.448 -0.860 1.00 0.00 C ATOM 106 SG CYS A 9 0.074 -0.422 -0.854 1.00 0.00 S ATOM 0 H CYS A 9 4.559 -1.536 -2.104 1.00 0.00 H new ATOM 0 HA CYS A 9 1.774 -1.768 -2.554 1.00 0.00 H new ATOM 0 HB2 CYS A 9 2.244 -0.982 0.024 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.264 0.575 -0.780 1.00 0.00 H new ATOM 111 N CYS A 10 3.823 -0.342 -3.997 1.00 0.00 N ATOM 112 CA CYS A 10 4.260 0.595 -5.026 1.00 0.00 C ATOM 113 C CYS A 10 5.306 -0.043 -5.934 1.00 0.00 C ATOM 114 O CYS A 10 5.617 -1.227 -5.805 1.00 0.00 O ATOM 115 CB CYS A 10 4.830 1.861 -4.384 1.00 0.00 C ATOM 116 SG CYS A 10 6.292 1.569 -3.337 1.00 0.00 S ATOM 0 H CYS A 10 4.307 -1.240 -4.011 1.00 0.00 H new ATOM 0 HA CYS A 10 3.393 0.861 -5.631 1.00 0.00 H new ATOM 0 HB2 CYS A 10 5.095 2.567 -5.171 1.00 0.00 H new ATOM 0 HB3 CYS A 10 4.053 2.332 -3.782 1.00 0.00 H new ATOM 121 N ARG A 11 5.846 0.750 -6.854 1.00 0.00 N ATOM 122 CA ARG A 11 6.858 0.264 -7.784 1.00 0.00 C ATOM 123 C ARG A 11 8.229 0.842 -7.447 1.00 0.00 C ATOM 124 O ARG A 11 8.422 1.426 -6.381 1.00 0.00 O ATOM 125 CB ARG A 11 6.475 0.627 -9.221 1.00 0.00 C ATOM 126 CG ARG A 11 6.789 -0.466 -10.229 1.00 0.00 C ATOM 127 CD ARG A 11 5.570 -1.327 -10.515 1.00 0.00 C ATOM 128 NE ARG A 11 5.929 -2.723 -10.753 1.00 0.00 N ATOM 129 CZ ARG A 11 5.039 -3.694 -10.949 1.00 0.00 C ATOM 130 NH1 ARG A 11 3.740 -3.425 -10.937 1.00 0.00 N ATOM 131 NH2 ARG A 11 5.451 -4.937 -11.159 1.00 0.00 N ATOM 0 H ARG A 11 5.599 1.732 -6.975 1.00 0.00 H new ATOM 0 HA ARG A 11 6.910 -0.821 -7.693 1.00 0.00 H new ATOM 0 HB2 ARG A 11 5.409 0.849 -9.259 1.00 0.00 H new ATOM 0 HB3 ARG A 11 7.001 1.537 -9.509 1.00 0.00 H new ATOM 0 HG2 ARG A 11 7.144 -0.016 -11.156 1.00 0.00 H new ATOM 0 HG3 ARG A 11 7.597 -1.092 -9.849 1.00 0.00 H new ATOM 0 HD2 ARG A 11 4.880 -1.269 -9.674 1.00 0.00 H new ATOM 0 HD3 ARG A 11 5.045 -0.934 -11.386 1.00 0.00 H new ATOM 0 HE ARG A 11 6.919 -2.968 -10.770 1.00 0.00 H new ATOM 0 HH11 ARG A 11 3.418 -2.470 -10.777 1.00 0.00 H new ATOM 0 HH12 ARG A 11 3.063 -4.173 -11.088 1.00 0.00 H new ATOM 0 HH21 ARG A 11 6.449 -5.149 -11.170 1.00 0.00 H new ATOM 0 HH22 ARG A 11 4.770 -5.681 -11.309 1.00 0.00 H new ATOM 145 N GLN A 12 9.178 0.675 -8.363 1.00 0.00 N ATOM 146 CA GLN A 12 10.532 1.180 -8.162 1.00 0.00 C ATOM 147 C GLN A 12 10.525 2.691 -7.954 1.00 0.00 C ATOM 148 O GLN A 12 11.373 3.234 -7.246 1.00 0.00 O ATOM 149 CB GLN A 12 11.414 0.823 -9.360 1.00 0.00 C ATOM 150 CG GLN A 12 12.110 -0.521 -9.223 1.00 0.00 C ATOM 151 CD GLN A 12 11.251 -1.674 -9.706 1.00 0.00 C ATOM 152 OE1 GLN A 12 10.036 -1.681 -9.512 1.00 0.00 O ATOM 153 NE2 GLN A 12 11.881 -2.656 -10.339 1.00 0.00 N ATOM 0 H GLN A 12 9.035 0.194 -9.251 1.00 0.00 H new ATOM 0 HA GLN A 12 10.939 0.710 -7.266 1.00 0.00 H new ATOM 0 HB2 GLN A 12 10.802 0.816 -10.262 1.00 0.00 H new ATOM 0 HB3 GLN A 12 12.166 1.601 -9.492 1.00 0.00 H new ATOM 0 HG2 GLN A 12 13.041 -0.504 -9.790 1.00 0.00 H new ATOM 0 HG3 GLN A 12 12.376 -0.684 -8.179 1.00 0.00 H new ATOM 0 HE21 GLN A 12 12.890 -2.608 -10.478 1.00 0.00 H new ATOM 0 HE22 GLN A 12 11.356 -3.458 -10.687 1.00 0.00 H new ATOM 162 N CYS A 13 9.562 3.365 -8.574 1.00 0.00 N ATOM 163 CA CYS A 13 9.444 4.814 -8.456 1.00 0.00 C ATOM 164 C CYS A 13 8.040 5.278 -8.830 1.00 0.00 C ATOM 165 O CYS A 13 7.868 6.302 -9.491 1.00 0.00 O ATOM 166 CB CYS A 13 10.478 5.504 -9.348 1.00 0.00 C ATOM 167 SG CYS A 13 12.094 5.767 -8.548 1.00 0.00 S ATOM 0 H CYS A 13 8.852 2.931 -9.163 1.00 0.00 H new ATOM 0 HA CYS A 13 9.631 5.086 -7.417 1.00 0.00 H new ATOM 0 HB2 CYS A 13 10.623 4.906 -10.247 1.00 0.00 H new ATOM 0 HB3 CYS A 13 10.081 6.468 -9.667 1.00 0.00 H new ATOM 172 N LYS A 14 7.038 4.518 -8.401 1.00 0.00 N ATOM 173 CA LYS A 14 5.648 4.851 -8.690 1.00 0.00 C ATOM 174 C LYS A 14 4.709 4.185 -7.690 1.00 0.00 C ATOM 175 O LYS A 14 4.676 2.960 -7.574 1.00 0.00 O ATOM 176 CB LYS A 14 5.284 4.422 -10.113 1.00 0.00 C ATOM 177 CG LYS A 14 3.907 4.890 -10.556 1.00 0.00 C ATOM 178 CD LYS A 14 2.857 3.811 -10.344 1.00 0.00 C ATOM 179 CE LYS A 14 1.850 3.784 -11.482 1.00 0.00 C ATOM 180 NZ LYS A 14 0.483 3.433 -11.006 1.00 0.00 N ATOM 0 H LYS A 14 7.163 3.667 -7.852 1.00 0.00 H new ATOM 0 HA LYS A 14 5.534 5.932 -8.603 1.00 0.00 H new ATOM 0 HB2 LYS A 14 6.031 4.813 -10.804 1.00 0.00 H new ATOM 0 HB3 LYS A 14 5.328 3.335 -10.178 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.629 5.784 -9.999 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.937 5.168 -11.610 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.344 2.839 -10.264 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.338 3.986 -9.402 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.826 4.759 -11.968 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.170 3.061 -12.233 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.174 3.425 -11.812 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.500 2.492 -10.564 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.167 4.137 -10.309 1.00 0.00 H new ATOM 194 N LEU A 15 3.946 5.000 -6.968 1.00 0.00 N ATOM 195 CA LEU A 15 3.006 4.490 -5.977 1.00 0.00 C ATOM 196 C LEU A 15 1.737 3.973 -6.648 1.00 0.00 C ATOM 197 O LEU A 15 1.207 4.601 -7.564 1.00 0.00 O ATOM 198 CB LEU A 15 2.655 5.584 -4.966 1.00 0.00 C ATOM 199 CG LEU A 15 2.551 5.113 -3.514 1.00 0.00 C ATOM 200 CD1 LEU A 15 2.978 6.220 -2.562 1.00 0.00 C ATOM 201 CD2 LEU A 15 1.133 4.658 -3.204 1.00 0.00 C ATOM 0 H LEU A 15 3.961 6.017 -7.051 1.00 0.00 H new ATOM 0 HA LEU A 15 3.482 3.661 -5.453 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.410 6.368 -5.025 1.00 0.00 H new ATOM 0 HB3 LEU A 15 1.705 6.034 -5.255 1.00 0.00 H new ATOM 0 HG LEU A 15 3.223 4.265 -3.377 1.00 0.00 H new ATOM 0 HD11 LEU A 15 2.897 5.867 -1.534 1.00 0.00 H new ATOM 0 HD12 LEU A 15 4.011 6.500 -2.770 1.00 0.00 H new ATOM 0 HD13 LEU A 15 2.332 7.087 -2.699 1.00 0.00 H new ATOM 0 HD21 LEU A 15 1.076 4.326 -2.167 1.00 0.00 H new ATOM 0 HD22 LEU A 15 0.443 5.488 -3.358 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.863 3.834 -3.864 1.00 0.00 H new ATOM 213 N LYS A 16 1.256 2.823 -6.185 1.00 0.00 N ATOM 214 CA LYS A 16 0.049 2.222 -6.740 1.00 0.00 C ATOM 215 C LYS A 16 -1.178 3.078 -6.432 1.00 0.00 C ATOM 216 O LYS A 16 -1.239 3.737 -5.394 1.00 0.00 O ATOM 217 CB LYS A 16 -0.146 0.811 -6.182 1.00 0.00 C ATOM 218 CG LYS A 16 0.677 -0.246 -6.900 1.00 0.00 C ATOM 219 CD LYS A 16 1.047 -1.390 -5.970 1.00 0.00 C ATOM 220 CE LYS A 16 1.559 -2.594 -6.744 1.00 0.00 C ATOM 221 NZ LYS A 16 1.907 -3.727 -5.843 1.00 0.00 N ATOM 0 H LYS A 16 1.683 2.290 -5.428 1.00 0.00 H new ATOM 0 HA LYS A 16 0.167 2.165 -7.822 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.117 0.808 -5.124 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.201 0.545 -6.249 1.00 0.00 H new ATOM 0 HG2 LYS A 16 0.113 -0.633 -7.749 1.00 0.00 H new ATOM 0 HG3 LYS A 16 1.584 0.207 -7.300 1.00 0.00 H new ATOM 0 HD2 LYS A 16 1.810 -1.056 -5.267 1.00 0.00 H new ATOM 0 HD3 LYS A 16 0.176 -1.678 -5.381 1.00 0.00 H new ATOM 0 HE2 LYS A 16 0.800 -2.917 -7.457 1.00 0.00 H new ATOM 0 HE3 LYS A 16 2.437 -2.307 -7.322 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 2.252 -4.528 -6.410 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 2.650 -3.427 -5.179 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 1.063 -4.018 -5.310 1.00 0.00 H new ATOM 235 N PRO A 17 -2.175 3.079 -7.334 1.00 0.00 N ATOM 236 CA PRO A 17 -3.403 3.860 -7.151 1.00 0.00 C ATOM 237 C PRO A 17 -4.070 3.583 -5.808 1.00 0.00 C ATOM 238 O PRO A 17 -4.079 2.449 -5.330 1.00 0.00 O ATOM 239 CB PRO A 17 -4.299 3.391 -8.299 1.00 0.00 C ATOM 240 CG PRO A 17 -3.356 2.901 -9.342 1.00 0.00 C ATOM 241 CD PRO A 17 -2.184 2.322 -8.599 1.00 0.00 C ATOM 0 HA PRO A 17 -3.208 4.932 -7.157 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -4.976 2.600 -7.975 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -4.918 4.205 -8.676 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -3.829 2.149 -9.973 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.041 3.714 -9.996 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -2.306 1.253 -8.427 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -1.254 2.452 -9.152 1.00 0.00 H new ATOM 249 N ALA A 18 -4.628 4.627 -5.204 1.00 0.00 N ATOM 250 CA ALA A 18 -5.299 4.496 -3.916 1.00 0.00 C ATOM 251 C ALA A 18 -6.455 3.505 -3.997 1.00 0.00 C ATOM 252 O ALA A 18 -7.533 3.834 -4.492 1.00 0.00 O ATOM 253 CB ALA A 18 -5.796 5.853 -3.440 1.00 0.00 C ATOM 0 H ALA A 18 -4.629 5.573 -5.586 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.577 4.112 -3.195 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -6.295 5.741 -2.477 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -4.951 6.533 -3.333 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -6.499 6.259 -4.168 1.00 0.00 H new ATOM 259 N GLY A 19 -6.223 2.292 -3.508 1.00 0.00 N ATOM 260 CA GLY A 19 -7.255 1.272 -3.535 1.00 0.00 C ATOM 261 C GLY A 19 -6.684 -0.131 -3.597 1.00 0.00 C ATOM 262 O GLY A 19 -7.314 -1.086 -3.141 1.00 0.00 O ATOM 0 H GLY A 19 -5.339 1.997 -3.093 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.879 1.368 -2.646 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.901 1.436 -4.397 1.00 0.00 H new ATOM 266 N THR A 20 -5.488 -0.257 -4.164 1.00 0.00 N ATOM 267 CA THR A 20 -4.833 -1.555 -4.285 1.00 0.00 C ATOM 268 C THR A 20 -4.615 -2.185 -2.913 1.00 0.00 C ATOM 269 O THR A 20 -4.612 -1.494 -1.894 1.00 0.00 O ATOM 270 CB THR A 20 -3.493 -1.407 -5.009 1.00 0.00 C ATOM 271 OG1 THR A 20 -3.506 -0.275 -5.860 1.00 0.00 O ATOM 272 CG2 THR A 20 -3.133 -2.611 -5.851 1.00 0.00 C ATOM 0 H THR A 20 -4.953 0.523 -4.546 1.00 0.00 H new ATOM 0 HA THR A 20 -5.483 -2.209 -4.866 1.00 0.00 H new ATOM 0 HB THR A 20 -2.748 -1.299 -4.221 1.00 0.00 H new ATOM 0 HG1 THR A 20 -3.192 -0.532 -6.752 1.00 0.00 H new ATOM 0 HG21 THR A 20 -2.172 -2.441 -6.337 1.00 0.00 H new ATOM 0 HG22 THR A 20 -3.067 -3.493 -5.215 1.00 0.00 H new ATOM 0 HG23 THR A 20 -3.900 -2.767 -6.609 1.00 0.00 H new ATOM 280 N THR A 21 -4.433 -3.501 -2.894 1.00 0.00 N ATOM 281 CA THR A 21 -4.214 -4.226 -1.648 1.00 0.00 C ATOM 282 C THR A 21 -2.782 -4.742 -1.562 1.00 0.00 C ATOM 283 O THR A 21 -2.255 -5.304 -2.523 1.00 0.00 O ATOM 284 CB THR A 21 -5.197 -5.393 -1.533 1.00 0.00 C ATOM 285 OG1 THR A 21 -5.542 -5.885 -2.815 1.00 0.00 O ATOM 286 CG2 THR A 21 -6.480 -5.026 -0.820 1.00 0.00 C ATOM 0 H THR A 21 -4.433 -4.088 -3.728 1.00 0.00 H new ATOM 0 HA THR A 21 -4.382 -3.536 -0.821 1.00 0.00 H new ATOM 0 HB THR A 21 -4.679 -6.151 -0.946 1.00 0.00 H new ATOM 0 HG1 THR A 21 -6.170 -6.632 -2.721 1.00 0.00 H new ATOM 0 HG21 THR A 21 -7.132 -5.898 -0.773 1.00 0.00 H new ATOM 0 HG22 THR A 21 -6.251 -4.689 0.191 1.00 0.00 H new ATOM 0 HG23 THR A 21 -6.982 -4.226 -1.364 1.00 0.00 H new ATOM 294 N CYS A 22 -2.156 -4.548 -0.406 1.00 0.00 N ATOM 295 CA CYS A 22 -0.784 -4.995 -0.195 1.00 0.00 C ATOM 296 C CYS A 22 -0.753 -6.320 0.559 1.00 0.00 C ATOM 297 O CYS A 22 0.039 -7.207 0.243 1.00 0.00 O ATOM 298 CB CYS A 22 0.006 -3.937 0.578 1.00 0.00 C ATOM 299 SG CYS A 22 -0.779 -3.413 2.137 1.00 0.00 S ATOM 0 H CYS A 22 -2.577 -4.084 0.399 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.322 -5.142 -1.171 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.999 -4.329 0.798 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.142 -3.063 -0.059 1.00 0.00 H new ATOM 304 N TRP A 23 -1.620 -6.447 1.558 1.00 0.00 N ATOM 305 CA TRP A 23 -1.692 -7.665 2.357 1.00 0.00 C ATOM 306 C TRP A 23 -3.138 -8.119 2.527 1.00 0.00 C ATOM 307 O TRP A 23 -3.946 -7.433 3.154 1.00 0.00 O ATOM 308 CB TRP A 23 -1.052 -7.439 3.728 1.00 0.00 C ATOM 309 CG TRP A 23 -0.594 -8.705 4.386 1.00 0.00 C ATOM 310 CD1 TRP A 23 0.393 -9.543 3.953 1.00 0.00 C ATOM 311 CD2 TRP A 23 -1.106 -9.277 5.594 1.00 0.00 C ATOM 312 NE1 TRP A 23 0.526 -10.601 4.818 1.00 0.00 N ATOM 313 CE2 TRP A 23 -0.383 -10.461 5.834 1.00 0.00 C ATOM 314 CE3 TRP A 23 -2.105 -8.903 6.498 1.00 0.00 C ATOM 315 CZ2 TRP A 23 -0.628 -11.272 6.939 1.00 0.00 C ATOM 316 CZ3 TRP A 23 -2.347 -9.710 7.594 1.00 0.00 C ATOM 317 CH2 TRP A 23 -1.611 -10.882 7.807 1.00 0.00 C ATOM 0 H TRP A 23 -2.282 -5.722 1.834 1.00 0.00 H new ATOM 0 HA TRP A 23 -1.144 -8.447 1.832 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -0.201 -6.767 3.617 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -1.770 -6.939 4.378 1.00 0.00 H new ATOM 0 HD1 TRP A 23 0.983 -9.395 3.061 1.00 0.00 H new ATOM 0 HE1 TRP A 23 1.193 -11.367 4.720 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -2.677 -8.000 6.343 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -0.062 -12.177 7.105 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -3.117 -9.432 8.298 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -1.824 -11.490 8.674 1.00 0.00 H new ATOM 328 N ARG A 24 -3.459 -9.280 1.965 1.00 0.00 N ATOM 329 CA ARG A 24 -4.808 -9.826 2.054 1.00 0.00 C ATOM 330 C ARG A 24 -4.784 -11.350 1.991 1.00 0.00 C ATOM 331 O ARG A 24 -4.688 -11.935 0.912 1.00 0.00 O ATOM 332 CB ARG A 24 -5.681 -9.271 0.927 1.00 0.00 C ATOM 333 CG ARG A 24 -7.115 -9.773 0.964 1.00 0.00 C ATOM 334 CD ARG A 24 -7.268 -11.079 0.202 1.00 0.00 C ATOM 335 NE ARG A 24 -8.571 -11.184 -0.449 1.00 0.00 N ATOM 336 CZ ARG A 24 -8.910 -12.170 -1.277 1.00 0.00 C ATOM 337 NH1 ARG A 24 -8.045 -13.137 -1.556 1.00 0.00 N ATOM 338 NH2 ARG A 24 -10.116 -12.189 -1.826 1.00 0.00 N ATOM 0 H ARG A 24 -2.803 -9.861 1.443 1.00 0.00 H new ATOM 0 HA ARG A 24 -5.231 -9.527 3.013 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -5.684 -8.182 0.984 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -5.236 -9.539 -0.031 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -7.425 -9.916 1.999 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -7.776 -9.020 0.535 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -6.481 -11.155 -0.548 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -7.137 -11.916 0.888 1.00 0.00 H new ATOM 0 HE ARG A 24 -9.262 -10.459 -0.258 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -7.116 -13.127 -1.135 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -8.309 -13.890 -2.191 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -10.784 -11.448 -1.614 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -10.376 -12.944 -2.460 1.00 0.00 H new ATOM 352 N THR A 25 -4.871 -11.987 3.154 1.00 0.00 N ATOM 353 CA THR A 25 -4.860 -13.443 3.231 1.00 0.00 C ATOM 354 C THR A 25 -6.197 -14.021 2.777 1.00 0.00 C ATOM 355 O THR A 25 -6.249 -15.097 2.181 1.00 0.00 O ATOM 356 CB THR A 25 -4.553 -13.897 4.658 1.00 0.00 C ATOM 357 OG1 THR A 25 -5.205 -13.065 5.601 1.00 0.00 O ATOM 358 CG2 THR A 25 -3.075 -13.889 4.984 1.00 0.00 C ATOM 0 H THR A 25 -4.950 -11.518 4.056 1.00 0.00 H new ATOM 0 HA THR A 25 -4.080 -13.812 2.565 1.00 0.00 H new ATOM 0 HB THR A 25 -4.917 -14.923 4.718 1.00 0.00 H new ATOM 0 HG1 THR A 25 -4.997 -13.373 6.508 1.00 0.00 H new ATOM 0 HG21 THR A 25 -2.927 -14.222 6.011 1.00 0.00 H new ATOM 0 HG22 THR A 25 -2.549 -14.561 4.306 1.00 0.00 H new ATOM 0 HG23 THR A 25 -2.683 -12.878 4.870 1.00 0.00 H new ATOM 366 N SER A 26 -7.275 -13.298 3.064 1.00 0.00 N ATOM 367 CA SER A 26 -8.613 -13.738 2.685 1.00 0.00 C ATOM 368 C SER A 26 -9.659 -12.705 3.089 1.00 0.00 C ATOM 369 O SER A 26 -10.609 -12.445 2.350 1.00 0.00 O ATOM 370 CB SER A 26 -8.934 -15.086 3.333 1.00 0.00 C ATOM 371 OG SER A 26 -9.691 -15.905 2.459 1.00 0.00 O ATOM 0 H SER A 26 -7.248 -12.406 3.557 1.00 0.00 H new ATOM 0 HA SER A 26 -8.637 -13.850 1.601 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.008 -15.594 3.601 1.00 0.00 H new ATOM 0 HB3 SER A 26 -9.489 -14.926 4.258 1.00 0.00 H new ATOM 0 HG SER A 26 -9.882 -16.761 2.896 1.00 0.00 H new ATOM 377 N VAL A 27 -9.477 -12.120 4.267 1.00 0.00 N ATOM 378 CA VAL A 27 -10.404 -11.114 4.773 1.00 0.00 C ATOM 379 C VAL A 27 -9.681 -9.808 5.090 1.00 0.00 C ATOM 380 O VAL A 27 -10.183 -8.722 4.800 1.00 0.00 O ATOM 381 CB VAL A 27 -11.134 -11.609 6.038 1.00 0.00 C ATOM 382 CG1 VAL A 27 -10.142 -11.890 7.156 1.00 0.00 C ATOM 383 CG2 VAL A 27 -12.181 -10.599 6.484 1.00 0.00 C ATOM 0 H VAL A 27 -8.696 -12.325 4.890 1.00 0.00 H new ATOM 0 HA VAL A 27 -11.138 -10.935 3.987 1.00 0.00 H new ATOM 0 HB VAL A 27 -11.644 -12.541 5.796 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -10.678 -12.238 8.039 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -9.438 -12.657 6.833 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -9.598 -10.977 7.398 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -12.684 -10.967 7.378 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -11.697 -9.648 6.706 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -12.912 -10.457 5.688 1.00 0.00 H new ATOM 387 N SER A 28 -8.501 -9.924 5.686 1.00 0.00 N ATOM 388 CA SER A 28 -7.706 -8.755 6.043 1.00 0.00 C ATOM 389 C SER A 28 -7.344 -7.943 4.804 1.00 0.00 C ATOM 390 O SER A 28 -7.329 -8.466 3.690 1.00 0.00 O ATOM 391 CB SER A 28 -6.434 -9.183 6.777 1.00 0.00 C ATOM 392 OG SER A 28 -6.711 -9.520 8.125 1.00 0.00 O ATOM 0 H SER A 28 -8.073 -10.816 5.933 1.00 0.00 H new ATOM 0 HA SER A 28 -8.305 -8.127 6.703 1.00 0.00 H new ATOM 0 HB2 SER A 28 -5.988 -10.038 6.269 1.00 0.00 H new ATOM 0 HB3 SER A 28 -5.702 -8.376 6.744 1.00 0.00 H new ATOM 0 HG SER A 28 -5.882 -9.792 8.571 1.00 0.00 H new ATOM 398 N SER A 29 -7.052 -6.663 5.006 1.00 0.00 N ATOM 399 CA SER A 29 -6.689 -5.778 3.905 1.00 0.00 C ATOM 400 C SER A 29 -6.323 -4.390 4.419 1.00 0.00 C ATOM 401 O SER A 29 -7.197 -3.596 4.767 1.00 0.00 O ATOM 402 CB SER A 29 -7.842 -5.676 2.904 1.00 0.00 C ATOM 403 OG SER A 29 -9.077 -5.468 3.567 1.00 0.00 O ATOM 0 H SER A 29 -7.060 -6.215 5.922 1.00 0.00 H new ATOM 0 HA SER A 29 -5.818 -6.201 3.405 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.655 -4.855 2.212 1.00 0.00 H new ATOM 0 HB3 SER A 29 -7.894 -6.589 2.310 1.00 0.00 H new ATOM 0 HG SER A 29 -8.968 -4.776 4.252 1.00 0.00 H new ATOM 409 N HIS A 30 -5.026 -4.105 4.466 1.00 0.00 N ATOM 410 CA HIS A 30 -4.544 -2.812 4.938 1.00 0.00 C ATOM 411 C HIS A 30 -4.870 -1.710 3.935 1.00 0.00 C ATOM 412 O HIS A 30 -5.226 -0.595 4.316 1.00 0.00 O ATOM 413 CB HIS A 30 -3.035 -2.865 5.183 1.00 0.00 C ATOM 414 CG HIS A 30 -2.631 -3.877 6.210 1.00 0.00 C ATOM 415 ND1 HIS A 30 -1.592 -4.765 6.023 1.00 0.00 N ATOM 416 CD2 HIS A 30 -3.130 -4.138 7.441 1.00 0.00 C ATOM 417 CE1 HIS A 30 -1.472 -5.529 7.094 1.00 0.00 C ATOM 418 NE2 HIS A 30 -2.393 -5.169 7.969 1.00 0.00 N ATOM 0 H HIS A 30 -4.290 -4.752 4.183 1.00 0.00 H new ATOM 0 HA HIS A 30 -5.050 -2.585 5.877 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -2.530 -3.091 4.244 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -2.692 -1.880 5.500 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -3.954 -3.630 7.919 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -0.744 -6.315 7.231 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -2.534 -5.589 8.888 1.00 0.00 H new ATOM 427 N TYR A 31 -4.745 -2.031 2.651 1.00 0.00 N ATOM 428 CA TYR A 31 -5.026 -1.068 1.592 1.00 0.00 C ATOM 429 C TYR A 31 -4.104 0.142 1.698 1.00 0.00 C ATOM 430 O TYR A 31 -3.569 0.436 2.767 1.00 0.00 O ATOM 431 CB TYR A 31 -6.487 -0.618 1.658 1.00 0.00 C ATOM 432 CG TYR A 31 -7.450 -1.589 1.014 1.00 0.00 C ATOM 433 CD1 TYR A 31 -8.357 -2.309 1.782 1.00 0.00 C ATOM 434 CD2 TYR A 31 -7.454 -1.785 -0.361 1.00 0.00 C ATOM 435 CE1 TYR A 31 -9.239 -3.198 1.197 1.00 0.00 C ATOM 436 CE2 TYR A 31 -8.333 -2.671 -0.953 1.00 0.00 C ATOM 437 CZ TYR A 31 -9.223 -3.375 -0.170 1.00 0.00 C ATOM 438 OH TYR A 31 -10.100 -4.259 -0.757 1.00 0.00 O ATOM 0 H TYR A 31 -4.451 -2.950 2.319 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.846 -1.556 0.634 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -6.769 -0.479 2.702 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -6.582 0.352 1.170 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -8.373 -2.172 2.853 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -6.758 -1.235 -0.978 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -9.937 -3.751 1.808 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -8.323 -2.812 -2.024 1.00 0.00 H new ATOM 0 HH TYR A 31 -9.959 -4.264 -1.727 1.00 0.00 H new ATOM 448 N CYS A 32 -3.922 0.841 0.582 1.00 0.00 N ATOM 449 CA CYS A 32 -3.064 2.020 0.549 1.00 0.00 C ATOM 450 C CYS A 32 -3.867 3.266 0.189 1.00 0.00 C ATOM 451 O CYS A 32 -4.569 3.295 -0.822 1.00 0.00 O ATOM 452 CB CYS A 32 -1.928 1.822 -0.456 1.00 0.00 C ATOM 453 SG CYS A 32 -0.384 1.196 0.282 1.00 0.00 S ATOM 0 H CYS A 32 -4.357 0.611 -0.311 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.639 2.158 1.543 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.257 1.127 -1.228 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.723 2.772 -0.949 1.00 0.00 H new ATOM 458 N THR A 33 -3.758 4.295 1.023 1.00 0.00 N ATOM 459 CA THR A 33 -4.473 5.545 0.793 1.00 0.00 C ATOM 460 C THR A 33 -3.987 6.223 -0.484 1.00 0.00 C ATOM 461 O THR A 33 -4.743 6.932 -1.148 1.00 0.00 O ATOM 462 CB THR A 33 -4.293 6.487 1.985 1.00 0.00 C ATOM 463 OG1 THR A 33 -2.949 6.926 2.078 1.00 0.00 O ATOM 464 CG2 THR A 33 -4.662 5.854 3.309 1.00 0.00 C ATOM 0 H THR A 33 -3.181 4.288 1.864 1.00 0.00 H new ATOM 0 HA THR A 33 -5.532 5.313 0.679 1.00 0.00 H new ATOM 0 HB THR A 33 -4.969 7.321 1.799 1.00 0.00 H new ATOM 0 HG1 THR A 33 -2.854 7.529 2.845 1.00 0.00 H new ATOM 0 HG21 THR A 33 -4.511 6.576 4.112 1.00 0.00 H new ATOM 0 HG22 THR A 33 -5.708 5.549 3.287 1.00 0.00 H new ATOM 0 HG23 THR A 33 -4.033 4.981 3.483 1.00 0.00 H new ATOM 472 N GLY A 34 -2.721 6.002 -0.822 1.00 0.00 N ATOM 473 CA GLY A 34 -2.157 6.599 -2.018 1.00 0.00 C ATOM 474 C GLY A 34 -1.211 7.743 -1.706 1.00 0.00 C ATOM 475 O GLY A 34 -1.022 8.641 -2.526 1.00 0.00 O ATOM 0 H GLY A 34 -2.075 5.420 -0.289 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -1.624 5.835 -2.585 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -2.964 6.962 -2.654 1.00 0.00 H new ATOM 479 N ARG A 35 -0.617 7.711 -0.517 1.00 0.00 N ATOM 480 CA ARG A 35 0.313 8.754 -0.099 1.00 0.00 C ATOM 481 C ARG A 35 1.723 8.195 0.056 1.00 0.00 C ATOM 482 O ARG A 35 2.707 8.872 -0.242 1.00 0.00 O ATOM 483 CB ARG A 35 -0.148 9.380 1.219 1.00 0.00 C ATOM 484 CG ARG A 35 -1.469 10.124 1.109 1.00 0.00 C ATOM 485 CD ARG A 35 -1.307 11.439 0.365 1.00 0.00 C ATOM 486 NE ARG A 35 -1.009 12.547 1.269 1.00 0.00 N ATOM 487 CZ ARG A 35 -1.157 13.829 0.945 1.00 0.00 C ATOM 488 NH1 ARG A 35 -1.599 14.170 -0.260 1.00 0.00 N ATOM 489 NH2 ARG A 35 -0.864 14.775 1.827 1.00 0.00 N ATOM 0 H ARG A 35 -0.763 6.975 0.173 1.00 0.00 H new ATOM 0 HA ARG A 35 0.329 9.522 -0.872 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -0.243 8.596 1.970 1.00 0.00 H new ATOM 0 HB3 ARG A 35 0.619 10.069 1.573 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -2.198 9.500 0.592 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -1.864 10.315 2.107 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -0.506 11.344 -0.368 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -2.221 11.658 -0.187 1.00 0.00 H new ATOM 0 HE ARG A 35 -0.667 12.325 2.204 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -1.827 13.447 -0.943 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -1.710 15.154 -0.503 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -0.525 14.520 2.755 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -0.978 15.758 1.578 1.00 0.00 H new ATOM 503 N SER A 36 1.814 6.956 0.526 1.00 0.00 N ATOM 504 CA SER A 36 3.104 6.304 0.721 1.00 0.00 C ATOM 505 C SER A 36 2.996 4.802 0.481 1.00 0.00 C ATOM 506 O SER A 36 1.901 4.241 0.477 1.00 0.00 O ATOM 507 CB SER A 36 3.625 6.571 2.134 1.00 0.00 C ATOM 508 OG SER A 36 4.760 5.772 2.419 1.00 0.00 O ATOM 0 H SER A 36 1.009 6.382 0.779 1.00 0.00 H new ATOM 0 HA SER A 36 3.806 6.719 -0.002 1.00 0.00 H new ATOM 0 HB2 SER A 36 3.883 7.625 2.236 1.00 0.00 H new ATOM 0 HB3 SER A 36 2.839 6.364 2.860 1.00 0.00 H new ATOM 0 HG SER A 36 4.753 5.519 3.366 1.00 0.00 H new ATOM 514 N CYS A 37 4.141 4.157 0.282 1.00 0.00 N ATOM 515 CA CYS A 37 4.176 2.719 0.042 1.00 0.00 C ATOM 516 C CYS A 37 3.856 1.945 1.317 1.00 0.00 C ATOM 517 O CYS A 37 3.332 0.832 1.264 1.00 0.00 O ATOM 518 CB CYS A 37 5.549 2.303 -0.490 1.00 0.00 C ATOM 519 SG CYS A 37 5.511 0.861 -1.602 1.00 0.00 S ATOM 0 H CYS A 37 5.056 4.607 0.282 1.00 0.00 H new ATOM 0 HA CYS A 37 3.417 2.483 -0.704 1.00 0.00 H new ATOM 0 HB2 CYS A 37 5.992 3.146 -1.021 1.00 0.00 H new ATOM 0 HB3 CYS A 37 6.201 2.080 0.354 1.00 0.00 H new ATOM 524 N GLU A 38 4.174 2.541 2.462 1.00 0.00 N ATOM 525 CA GLU A 38 3.919 1.907 3.750 1.00 0.00 C ATOM 526 C GLU A 38 2.427 1.663 3.951 1.00 0.00 C ATOM 527 O GLU A 38 1.614 2.575 3.805 1.00 0.00 O ATOM 528 CB GLU A 38 4.464 2.775 4.886 1.00 0.00 C ATOM 529 CG GLU A 38 5.933 2.529 5.189 1.00 0.00 C ATOM 530 CD GLU A 38 6.836 3.597 4.606 1.00 0.00 C ATOM 531 OE1 GLU A 38 6.540 4.083 3.494 1.00 0.00 O ATOM 532 OE2 GLU A 38 7.839 3.950 5.261 1.00 0.00 O ATOM 0 H GLU A 38 4.609 3.462 2.524 1.00 0.00 H new ATOM 0 HA GLU A 38 4.430 0.944 3.760 1.00 0.00 H new ATOM 0 HB2 GLU A 38 4.326 3.825 4.628 1.00 0.00 H new ATOM 0 HB3 GLU A 38 3.880 2.588 5.787 1.00 0.00 H new ATOM 0 HG2 GLU A 38 6.075 2.488 6.269 1.00 0.00 H new ATOM 0 HG3 GLU A 38 6.224 1.556 4.792 1.00 0.00 H new ATOM 539 N CYS A 39 2.076 0.426 4.289 1.00 0.00 N ATOM 540 CA CYS A 39 0.681 0.062 4.511 1.00 0.00 C ATOM 541 C CYS A 39 0.315 0.187 5.989 1.00 0.00 C ATOM 542 O CYS A 39 1.159 -0.006 6.864 1.00 0.00 O ATOM 543 CB CYS A 39 0.422 -1.366 4.028 1.00 0.00 C ATOM 544 SG CYS A 39 -0.225 -1.469 2.328 1.00 0.00 S ATOM 0 H CYS A 39 2.737 -0.340 4.415 1.00 0.00 H new ATOM 0 HA CYS A 39 0.056 0.749 3.941 1.00 0.00 H new ATOM 0 HB2 CYS A 39 1.351 -1.932 4.087 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -0.286 -1.844 4.705 1.00 0.00 H new ATOM 549 N PRO A 40 -0.955 0.513 6.286 1.00 0.00 N ATOM 550 CA PRO A 40 -1.429 0.663 7.665 1.00 0.00 C ATOM 551 C PRO A 40 -1.507 -0.671 8.399 1.00 0.00 C ATOM 552 O PRO A 40 -2.084 -1.635 7.895 1.00 0.00 O ATOM 553 CB PRO A 40 -2.826 1.264 7.497 1.00 0.00 C ATOM 554 CG PRO A 40 -3.269 0.820 6.146 1.00 0.00 C ATOM 555 CD PRO A 40 -2.026 0.761 5.302 1.00 0.00 C ATOM 0 HA PRO A 40 -0.756 1.277 8.263 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -3.505 0.910 8.273 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -2.800 2.351 7.568 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -3.754 -0.155 6.195 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -3.994 1.516 5.725 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -2.082 -0.035 4.560 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -1.865 1.692 4.759 1.00 0.00 H new ATOM 563 N SER A 41 -0.923 -0.720 9.591 1.00 0.00 N ATOM 564 CA SER A 41 -0.927 -1.937 10.395 1.00 0.00 C ATOM 565 C SER A 41 -2.336 -2.265 10.879 1.00 0.00 C ATOM 566 O SER A 41 -2.690 -3.433 11.044 1.00 0.00 O ATOM 567 CB SER A 41 0.014 -1.786 11.592 1.00 0.00 C ATOM 568 OG SER A 41 1.206 -1.116 11.222 1.00 0.00 O ATOM 0 H SER A 41 -0.441 0.069 10.022 1.00 0.00 H new ATOM 0 HA SER A 41 -0.577 -2.758 9.768 1.00 0.00 H new ATOM 0 HB2 SER A 41 -0.487 -1.231 12.385 1.00 0.00 H new ATOM 0 HB3 SER A 41 0.256 -2.770 11.995 1.00 0.00 H new ATOM 0 HG SER A 41 1.790 -1.031 12.005 1.00 0.00 H new ATOM 574 N TYR A 42 -3.135 -1.228 11.104 1.00 0.00 N ATOM 575 CA TYR A 42 -4.506 -1.406 11.568 1.00 0.00 C ATOM 576 C TYR A 42 -5.472 -1.501 10.389 1.00 0.00 C ATOM 577 O TYR A 42 -5.257 -0.879 9.349 1.00 0.00 O ATOM 578 CB TYR A 42 -4.909 -0.249 12.485 1.00 0.00 C ATOM 579 CG TYR A 42 -5.513 -0.697 13.797 1.00 0.00 C ATOM 580 CD1 TYR A 42 -6.796 -0.310 14.161 1.00 0.00 C ATOM 581 CD2 TYR A 42 -4.799 -1.507 14.672 1.00 0.00 C ATOM 582 CE1 TYR A 42 -7.351 -0.717 15.360 1.00 0.00 C ATOM 583 CE2 TYR A 42 -5.348 -1.919 15.871 1.00 0.00 C ATOM 584 CZ TYR A 42 -6.623 -1.521 16.211 1.00 0.00 C ATOM 585 OH TYR A 42 -7.173 -1.929 17.404 1.00 0.00 O ATOM 0 H TYR A 42 -2.857 -0.255 10.973 1.00 0.00 H new ATOM 0 HA TYR A 42 -4.557 -2.339 12.129 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -4.031 0.364 12.690 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -5.626 0.385 11.963 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -7.370 0.319 13.497 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -3.799 -1.819 14.410 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -8.350 -0.407 15.629 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -4.781 -2.550 16.539 1.00 0.00 H new ATOM 0 HH TYR A 42 -6.530 -2.491 17.885 1.00 0.00 H new