USER MOD reduce.3.24.130724 H: found=0, std=0, add=278, rem=0, adj=15 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 Set 1.1: A 29 SER OG : rot -130:sc= 0.529 USER MOD Set 1.2: A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot -82:sc= 0.404 USER MOD Single : A 6 THR OG1 : rot 52:sc= 0.0498 USER MOD Single : A 12 GLN : amide:sc= -0.229 K(o=-0.23,f=-3!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 160:sc= 0 (180deg=-0.316) USER MOD Single : A 20 THR OG1 : rot 97:sc= 0.578 USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.466 USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.392 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0.151 USER MOD Single : A 30 HIS : no HE2:sc= 1.01 K(o=1,f=-3.5!) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0.0087 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 -8.850 11.458 0.025 1.00 0.00 N ATOM 43 CA CYS A 4 -8.141 10.526 -0.844 1.00 0.00 C ATOM 44 C CYS A 4 -6.741 10.242 -0.312 1.00 0.00 C ATOM 45 O CYS A 4 -5.875 11.117 -0.317 1.00 0.00 O ATOM 46 CB CYS A 4 -8.054 11.086 -2.265 1.00 0.00 C ATOM 47 SG CYS A 4 -9.597 10.936 -3.222 1.00 0.00 S ATOM 0 HA CYS A 4 -8.700 9.590 -0.862 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -7.773 12.138 -2.212 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -7.257 10.569 -2.799 1.00 0.00 H new ATOM 52 N THR A 5 -6.525 9.013 0.145 1.00 0.00 N ATOM 53 CA THR A 5 -5.227 8.613 0.678 1.00 0.00 C ATOM 54 C THR A 5 -4.205 8.461 -0.445 1.00 0.00 C ATOM 55 O THR A 5 -3.709 7.365 -0.703 1.00 0.00 O ATOM 56 CB THR A 5 -5.354 7.300 1.453 1.00 0.00 C ATOM 57 OG1 THR A 5 -4.076 6.786 1.782 1.00 0.00 O ATOM 58 CG2 THR A 5 -6.099 6.225 0.692 1.00 0.00 C ATOM 0 H THR A 5 -7.231 8.277 0.157 1.00 0.00 H new ATOM 0 HA THR A 5 -4.881 9.393 1.356 1.00 0.00 H new ATOM 0 HB THR A 5 -5.923 7.548 2.349 1.00 0.00 H new ATOM 0 HG1 THR A 5 -3.711 6.299 1.014 1.00 0.00 H new ATOM 0 HG21 THR A 5 -6.153 5.321 1.298 1.00 0.00 H new ATOM 0 HG22 THR A 5 -7.108 6.571 0.467 1.00 0.00 H new ATOM 0 HG23 THR A 5 -5.574 6.007 -0.238 1.00 0.00 H new ATOM 66 N THR A 6 -3.897 9.570 -1.111 1.00 0.00 N ATOM 67 CA THR A 6 -2.937 9.561 -2.209 1.00 0.00 C ATOM 68 C THR A 6 -1.584 9.028 -1.748 1.00 0.00 C ATOM 69 O THR A 6 -0.862 9.695 -1.007 1.00 0.00 O ATOM 70 CB THR A 6 -2.775 10.969 -2.783 1.00 0.00 C ATOM 71 OG1 THR A 6 -3.009 11.948 -1.786 1.00 0.00 O ATOM 72 CG2 THR A 6 -3.712 11.256 -3.937 1.00 0.00 C ATOM 0 H THR A 6 -4.298 10.486 -0.909 1.00 0.00 H new ATOM 0 HA THR A 6 -3.320 8.900 -2.987 1.00 0.00 H new ATOM 0 HB THR A 6 -1.749 11.015 -3.148 1.00 0.00 H new ATOM 0 HG1 THR A 6 -2.453 11.756 -1.002 1.00 0.00 H new ATOM 0 HG21 THR A 6 -3.545 12.271 -4.297 1.00 0.00 H new ATOM 0 HG22 THR A 6 -3.522 10.549 -4.744 1.00 0.00 H new ATOM 0 HG23 THR A 6 -4.744 11.155 -3.601 1.00 0.00 H new ATOM 80 N GLY A 7 -1.248 7.821 -2.192 1.00 0.00 N ATOM 81 CA GLY A 7 0.017 7.219 -1.816 1.00 0.00 C ATOM 82 C GLY A 7 0.417 6.084 -2.741 1.00 0.00 C ATOM 83 O GLY A 7 -0.114 5.965 -3.845 1.00 0.00 O ATOM 0 H GLY A 7 -1.829 7.250 -2.805 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.796 7.982 -1.824 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.052 6.844 -0.795 1.00 0.00 H new ATOM 87 N PRO A 8 1.361 5.227 -2.315 1.00 0.00 N ATOM 88 CA PRO A 8 1.827 4.099 -3.125 1.00 0.00 C ATOM 89 C PRO A 8 0.830 2.944 -3.149 1.00 0.00 C ATOM 90 O PRO A 8 0.708 2.238 -4.150 1.00 0.00 O ATOM 91 CB PRO A 8 3.115 3.676 -2.420 1.00 0.00 C ATOM 92 CG PRO A 8 2.903 4.054 -0.995 1.00 0.00 C ATOM 93 CD PRO A 8 2.052 5.296 -1.012 1.00 0.00 C ATOM 0 HA PRO A 8 1.962 4.375 -4.171 1.00 0.00 H new ATOM 0 HB2 PRO A 8 3.291 2.605 -2.524 1.00 0.00 H new ATOM 0 HB3 PRO A 8 3.983 4.184 -2.840 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.409 3.251 -0.449 1.00 0.00 H new ATOM 0 HG3 PRO A 8 3.854 4.241 -0.496 1.00 0.00 H new ATOM 0 HD2 PRO A 8 1.344 5.308 -0.183 1.00 0.00 H new ATOM 0 HD3 PRO A 8 2.658 6.198 -0.927 1.00 0.00 H new ATOM 101 N CYS A 9 0.121 2.753 -2.040 1.00 0.00 N ATOM 102 CA CYS A 9 -0.861 1.679 -1.938 1.00 0.00 C ATOM 103 C CYS A 9 -2.281 2.211 -2.100 1.00 0.00 C ATOM 104 O CYS A 9 -3.229 1.659 -1.541 1.00 0.00 O ATOM 105 CB CYS A 9 -0.724 0.962 -0.594 1.00 0.00 C ATOM 106 SG CYS A 9 -1.282 -0.772 -0.617 1.00 0.00 S ATOM 0 H CYS A 9 0.208 3.327 -1.201 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.668 0.972 -2.744 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.320 0.993 -0.283 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.296 1.507 0.157 1.00 0.00 H new ATOM 111 N CYS A 10 -2.424 3.286 -2.869 1.00 0.00 N ATOM 112 CA CYS A 10 -3.732 3.889 -3.104 1.00 0.00 C ATOM 113 C CYS A 10 -3.816 4.481 -4.507 1.00 0.00 C ATOM 114 O CYS A 10 -3.188 5.498 -4.800 1.00 0.00 O ATOM 115 CB CYS A 10 -4.011 4.975 -2.064 1.00 0.00 C ATOM 116 SG CYS A 10 -3.661 4.470 -0.350 1.00 0.00 S ATOM 0 H CYS A 10 -1.651 3.757 -3.340 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.485 3.106 -3.014 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.412 5.854 -2.302 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -5.057 5.273 -2.137 1.00 0.00 H new ATOM 121 N ARG A 11 -4.598 3.839 -5.368 1.00 0.00 N ATOM 122 CA ARG A 11 -4.768 4.303 -6.740 1.00 0.00 C ATOM 123 C ARG A 11 -6.230 4.629 -7.022 1.00 0.00 C ATOM 124 O ARG A 11 -7.130 3.907 -6.593 1.00 0.00 O ATOM 125 CB ARG A 11 -4.270 3.243 -7.725 1.00 0.00 C ATOM 126 CG ARG A 11 -4.024 3.782 -9.125 1.00 0.00 C ATOM 127 CD ARG A 11 -3.706 2.663 -10.104 1.00 0.00 C ATOM 128 NE ARG A 11 -3.955 3.060 -11.488 1.00 0.00 N ATOM 129 CZ ARG A 11 -3.141 3.843 -12.192 1.00 0.00 C ATOM 130 NH1 ARG A 11 -2.026 4.315 -11.647 1.00 0.00 N ATOM 131 NH2 ARG A 11 -3.442 4.155 -13.445 1.00 0.00 N ATOM 0 H ARG A 11 -5.124 2.996 -5.140 1.00 0.00 H new ATOM 0 HA ARG A 11 -4.179 5.211 -6.868 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -3.345 2.810 -7.343 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -5.001 2.436 -7.778 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -4.904 4.327 -9.466 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -3.198 4.493 -9.103 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -2.662 2.370 -9.993 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -4.310 1.788 -9.863 1.00 0.00 H new ATOM 0 HE ARG A 11 -4.802 2.717 -11.941 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -1.789 4.078 -10.684 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -1.406 4.915 -12.192 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -4.297 3.795 -13.869 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -2.819 4.755 -13.985 1.00 0.00 H new ATOM 145 N GLN A 12 -6.461 5.723 -7.743 1.00 0.00 N ATOM 146 CA GLN A 12 -7.818 6.146 -8.081 1.00 0.00 C ATOM 147 C GLN A 12 -8.611 6.521 -6.830 1.00 0.00 C ATOM 148 O GLN A 12 -9.835 6.637 -6.874 1.00 0.00 O ATOM 149 CB GLN A 12 -8.544 5.034 -8.834 1.00 0.00 C ATOM 150 CG GLN A 12 -8.512 5.197 -10.345 1.00 0.00 C ATOM 151 CD GLN A 12 -7.175 4.811 -10.945 1.00 0.00 C ATOM 152 OE1 GLN A 12 -6.928 3.641 -11.239 1.00 0.00 O ATOM 153 NE2 GLN A 12 -6.302 5.795 -11.129 1.00 0.00 N ATOM 0 H GLN A 12 -5.727 6.332 -8.104 1.00 0.00 H new ATOM 0 HA GLN A 12 -7.743 7.028 -8.717 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -8.095 4.076 -8.571 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -9.582 5.001 -8.503 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -9.296 4.584 -10.789 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -8.735 6.233 -10.600 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -6.549 6.751 -10.871 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -5.385 5.595 -11.528 1.00 0.00 H new ATOM 162 N CYS A 13 -7.906 6.702 -5.720 1.00 0.00 N ATOM 163 CA CYS A 13 -8.535 7.060 -4.450 1.00 0.00 C ATOM 164 C CYS A 13 -9.290 5.871 -3.864 1.00 0.00 C ATOM 165 O CYS A 13 -10.456 5.988 -3.485 1.00 0.00 O ATOM 166 CB CYS A 13 -9.484 8.249 -4.630 1.00 0.00 C ATOM 167 SG CYS A 13 -10.076 8.969 -3.064 1.00 0.00 S ATOM 0 H CYS A 13 -6.892 6.606 -5.672 1.00 0.00 H new ATOM 0 HA CYS A 13 -7.746 7.346 -3.755 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -8.975 9.023 -5.204 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -10.344 7.929 -5.219 1.00 0.00 H new ATOM 172 N LYS A 14 -8.616 4.729 -3.787 1.00 0.00 N ATOM 173 CA LYS A 14 -9.220 3.520 -3.243 1.00 0.00 C ATOM 174 C LYS A 14 -8.169 2.662 -2.549 1.00 0.00 C ATOM 175 O LYS A 14 -7.306 2.074 -3.202 1.00 0.00 O ATOM 176 CB LYS A 14 -9.901 2.719 -4.354 1.00 0.00 C ATOM 177 CG LYS A 14 -11.199 2.058 -3.919 1.00 0.00 C ATOM 178 CD LYS A 14 -10.975 0.616 -3.497 1.00 0.00 C ATOM 179 CE LYS A 14 -12.277 -0.169 -3.481 1.00 0.00 C ATOM 180 NZ LYS A 14 -13.152 0.230 -2.344 1.00 0.00 N ATOM 0 H LYS A 14 -7.650 4.616 -4.095 1.00 0.00 H new ATOM 0 HA LYS A 14 -9.971 3.813 -2.509 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -10.104 3.381 -5.196 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -9.214 1.952 -4.711 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -11.634 2.617 -3.091 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -11.918 2.091 -4.738 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -10.271 0.141 -4.180 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -10.522 0.592 -2.506 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -12.808 -0.011 -4.420 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -12.058 -1.235 -3.414 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -14.029 -0.328 -2.369 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -12.656 0.056 -1.447 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -13.383 1.241 -2.422 1.00 0.00 H new ATOM 194 N LEU A 15 -8.245 2.597 -1.222 1.00 0.00 N ATOM 195 CA LEU A 15 -7.299 1.811 -0.434 1.00 0.00 C ATOM 196 C LEU A 15 -7.078 0.436 -1.057 1.00 0.00 C ATOM 197 O LEU A 15 -7.928 -0.449 -0.953 1.00 0.00 O ATOM 198 CB LEU A 15 -7.803 1.660 1.003 1.00 0.00 C ATOM 199 CG LEU A 15 -7.184 2.629 2.011 1.00 0.00 C ATOM 200 CD1 LEU A 15 -8.012 2.674 3.286 1.00 0.00 C ATOM 201 CD2 LEU A 15 -5.749 2.231 2.318 1.00 0.00 C ATOM 0 H LEU A 15 -8.953 3.080 -0.669 1.00 0.00 H new ATOM 0 HA LEU A 15 -6.346 2.340 -0.424 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -8.885 1.796 1.009 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -7.608 0.640 1.335 1.00 0.00 H new ATOM 0 HG LEU A 15 -7.178 3.627 1.572 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -7.556 3.369 3.992 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -9.023 3.006 3.052 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -8.051 1.679 3.730 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -5.323 2.931 3.037 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -5.732 1.225 2.737 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -5.161 2.251 1.400 1.00 0.00 H new ATOM 213 N LYS A 16 -5.932 0.267 -1.712 1.00 0.00 N ATOM 214 CA LYS A 16 -5.596 -0.996 -2.361 1.00 0.00 C ATOM 215 C LYS A 16 -5.865 -2.181 -1.433 1.00 0.00 C ATOM 216 O LYS A 16 -5.765 -2.059 -0.213 1.00 0.00 O ATOM 217 CB LYS A 16 -4.129 -0.996 -2.794 1.00 0.00 C ATOM 218 CG LYS A 16 -3.885 -0.283 -4.114 1.00 0.00 C ATOM 219 CD LYS A 16 -3.997 -1.238 -5.291 1.00 0.00 C ATOM 220 CE LYS A 16 -3.011 -0.882 -6.393 1.00 0.00 C ATOM 221 NZ LYS A 16 -2.454 -2.095 -7.053 1.00 0.00 N ATOM 0 H LYS A 16 -5.220 0.991 -1.807 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.230 -1.100 -3.242 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -3.530 -0.521 -2.018 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.783 -2.026 -2.878 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -4.606 0.526 -4.231 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.894 0.172 -4.106 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -3.813 -2.258 -4.952 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -5.012 -1.212 -5.687 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -3.508 -0.259 -7.137 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -2.197 -0.290 -5.974 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -2.070 -1.838 -7.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -1.695 -2.494 -6.464 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -3.207 -2.802 -7.172 1.00 0.00 H new ATOM 235 N PRO A 17 -6.212 -3.347 -2.004 1.00 0.00 N ATOM 236 CA PRO A 17 -6.496 -4.555 -1.221 1.00 0.00 C ATOM 237 C PRO A 17 -5.264 -5.073 -0.487 1.00 0.00 C ATOM 238 O PRO A 17 -4.147 -5.001 -1.000 1.00 0.00 O ATOM 239 CB PRO A 17 -6.957 -5.569 -2.273 1.00 0.00 C ATOM 240 CG PRO A 17 -6.379 -5.079 -3.556 1.00 0.00 C ATOM 241 CD PRO A 17 -6.355 -3.581 -3.452 1.00 0.00 C ATOM 0 HA PRO A 17 -7.235 -4.367 -0.442 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -6.602 -6.572 -2.037 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -8.045 -5.619 -2.323 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -5.375 -5.476 -3.709 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -6.982 -5.402 -4.405 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.525 -3.152 -4.013 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -7.269 -3.135 -3.844 1.00 0.00 H new ATOM 249 N ALA A 18 -5.475 -5.596 0.717 1.00 0.00 N ATOM 250 CA ALA A 18 -4.382 -6.128 1.524 1.00 0.00 C ATOM 251 C ALA A 18 -3.595 -7.184 0.756 1.00 0.00 C ATOM 252 O ALA A 18 -4.119 -7.817 -0.160 1.00 0.00 O ATOM 253 CB ALA A 18 -4.921 -6.710 2.822 1.00 0.00 C ATOM 0 H ALA A 18 -6.393 -5.663 1.156 1.00 0.00 H new ATOM 0 HA ALA A 18 -3.704 -5.308 1.759 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.095 -7.104 3.415 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -5.433 -5.930 3.386 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -5.622 -7.514 2.597 1.00 0.00 H new ATOM 259 N GLY A 19 -2.334 -7.366 1.132 1.00 0.00 N ATOM 260 CA GLY A 19 -1.496 -8.344 0.464 1.00 0.00 C ATOM 261 C GLY A 19 -0.812 -7.785 -0.770 1.00 0.00 C ATOM 262 O GLY A 19 0.021 -8.455 -1.381 1.00 0.00 O ATOM 0 H GLY A 19 -1.877 -6.854 1.887 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.740 -8.705 1.161 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.104 -9.203 0.180 1.00 0.00 H new ATOM 266 N THR A 20 -1.162 -6.555 -1.141 1.00 0.00 N ATOM 267 CA THR A 20 -0.572 -5.913 -2.310 1.00 0.00 C ATOM 268 C THR A 20 0.638 -5.073 -1.915 1.00 0.00 C ATOM 269 O THR A 20 0.508 -4.071 -1.212 1.00 0.00 O ATOM 270 CB THR A 20 -1.610 -5.036 -3.013 1.00 0.00 C ATOM 271 OG1 THR A 20 -2.741 -5.802 -3.389 1.00 0.00 O ATOM 272 CG2 THR A 20 -1.078 -4.361 -4.258 1.00 0.00 C ATOM 0 H THR A 20 -1.850 -5.985 -0.649 1.00 0.00 H new ATOM 0 HA THR A 20 -0.242 -6.693 -2.996 1.00 0.00 H new ATOM 0 HB THR A 20 -1.877 -4.267 -2.288 1.00 0.00 H new ATOM 0 HG1 THR A 20 -3.444 -5.702 -2.713 1.00 0.00 H new ATOM 0 HG21 THR A 20 -1.864 -3.755 -4.708 1.00 0.00 H new ATOM 0 HG22 THR A 20 -0.234 -3.723 -3.994 1.00 0.00 H new ATOM 0 HG23 THR A 20 -0.751 -5.118 -4.971 1.00 0.00 H new ATOM 280 N THR A 21 1.814 -5.489 -2.372 1.00 0.00 N ATOM 281 CA THR A 21 3.049 -4.775 -2.068 1.00 0.00 C ATOM 282 C THR A 21 2.983 -3.335 -2.564 1.00 0.00 C ATOM 283 O THR A 21 2.083 -2.968 -3.319 1.00 0.00 O ATOM 284 CB THR A 21 4.243 -5.491 -2.700 1.00 0.00 C ATOM 285 OG1 THR A 21 5.401 -4.678 -2.646 1.00 0.00 O ATOM 286 CG2 THR A 21 4.014 -5.870 -4.147 1.00 0.00 C ATOM 0 H THR A 21 1.938 -6.317 -2.954 1.00 0.00 H new ATOM 0 HA THR A 21 3.174 -4.760 -0.985 1.00 0.00 H new ATOM 0 HB THR A 21 4.375 -6.403 -2.119 1.00 0.00 H new ATOM 0 HG1 THR A 21 6.154 -5.154 -3.054 1.00 0.00 H new ATOM 0 HG21 THR A 21 4.899 -6.374 -4.535 1.00 0.00 H new ATOM 0 HG22 THR A 21 3.156 -6.538 -4.217 1.00 0.00 H new ATOM 0 HG23 THR A 21 3.822 -4.971 -4.733 1.00 0.00 H new ATOM 294 N CYS A 22 3.944 -2.523 -2.136 1.00 0.00 N ATOM 295 CA CYS A 22 3.996 -1.122 -2.537 1.00 0.00 C ATOM 296 C CYS A 22 5.426 -0.594 -2.484 1.00 0.00 C ATOM 297 O CYS A 22 5.654 0.585 -2.212 1.00 0.00 O ATOM 298 CB CYS A 22 3.095 -0.277 -1.634 1.00 0.00 C ATOM 299 SG CYS A 22 3.260 -0.651 0.142 1.00 0.00 S ATOM 0 H CYS A 22 4.697 -2.811 -1.512 1.00 0.00 H new ATOM 0 HA CYS A 22 3.639 -1.051 -3.564 1.00 0.00 H new ATOM 0 HB2 CYS A 22 3.323 0.777 -1.795 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.057 -0.428 -1.931 1.00 0.00 H new ATOM 304 N TRP A 23 6.387 -1.475 -2.745 1.00 0.00 N ATOM 305 CA TRP A 23 7.795 -1.097 -2.727 1.00 0.00 C ATOM 306 C TRP A 23 8.673 -2.252 -3.198 1.00 0.00 C ATOM 307 O TRP A 23 9.185 -3.026 -2.389 1.00 0.00 O ATOM 308 CB TRP A 23 8.211 -0.666 -1.320 1.00 0.00 C ATOM 309 CG TRP A 23 9.600 -0.108 -1.256 1.00 0.00 C ATOM 310 CD1 TRP A 23 10.080 0.977 -1.932 1.00 0.00 C ATOM 311 CD2 TRP A 23 10.690 -0.608 -0.473 1.00 0.00 C ATOM 312 NE1 TRP A 23 11.401 1.182 -1.617 1.00 0.00 N ATOM 313 CE2 TRP A 23 11.799 0.222 -0.724 1.00 0.00 C ATOM 314 CE3 TRP A 23 10.837 -1.677 0.415 1.00 0.00 C ATOM 315 CZ2 TRP A 23 13.036 0.016 -0.118 1.00 0.00 C ATOM 316 CZ3 TRP A 23 12.065 -1.881 1.016 1.00 0.00 C ATOM 317 CH2 TRP A 23 13.150 -1.037 0.748 1.00 0.00 C ATOM 0 H TRP A 23 6.216 -2.455 -2.971 1.00 0.00 H new ATOM 0 HA TRP A 23 7.930 -0.259 -3.411 1.00 0.00 H new ATOM 0 HB2 TRP A 23 7.509 0.084 -0.955 1.00 0.00 H new ATOM 0 HB3 TRP A 23 8.140 -1.522 -0.650 1.00 0.00 H new ATOM 0 HD1 TRP A 23 9.505 1.585 -2.615 1.00 0.00 H new ATOM 0 HE1 TRP A 23 11.990 1.928 -1.988 1.00 0.00 H new ATOM 0 HE3 TRP A 23 10.006 -2.332 0.628 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 13.875 0.664 -0.324 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 12.190 -2.705 1.703 1.00 0.00 H new ATOM 0 HH2 TRP A 23 14.096 -1.221 1.235 1.00 0.00 H new ATOM 328 N ARG A 24 8.843 -2.363 -4.511 1.00 0.00 N ATOM 329 CA ARG A 24 9.660 -3.423 -5.090 1.00 0.00 C ATOM 330 C ARG A 24 11.007 -2.881 -5.555 1.00 0.00 C ATOM 331 O ARG A 24 11.069 -1.956 -6.365 1.00 0.00 O ATOM 332 CB ARG A 24 8.927 -4.077 -6.263 1.00 0.00 C ATOM 333 CG ARG A 24 8.043 -5.243 -5.854 1.00 0.00 C ATOM 334 CD ARG A 24 7.973 -6.299 -6.946 1.00 0.00 C ATOM 335 NE ARG A 24 7.932 -7.652 -6.397 1.00 0.00 N ATOM 336 CZ ARG A 24 8.074 -8.755 -7.130 1.00 0.00 C ATOM 337 NH1 ARG A 24 8.266 -8.668 -8.440 1.00 0.00 N ATOM 338 NH2 ARG A 24 8.023 -9.946 -6.551 1.00 0.00 N ATOM 0 H ARG A 24 8.426 -1.732 -5.195 1.00 0.00 H new ATOM 0 HA ARG A 24 9.838 -4.172 -4.318 1.00 0.00 H new ATOM 0 HB2 ARG A 24 8.315 -3.326 -6.762 1.00 0.00 H new ATOM 0 HB3 ARG A 24 9.660 -4.426 -6.990 1.00 0.00 H new ATOM 0 HG2 ARG A 24 8.429 -5.690 -4.938 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.039 -4.880 -5.633 1.00 0.00 H new ATOM 0 HD2 ARG A 24 7.087 -6.129 -7.558 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.838 -6.200 -7.602 1.00 0.00 H new ATOM 0 HE ARG A 24 7.786 -7.758 -5.393 1.00 0.00 H new ATOM 0 HH11 ARG A 24 8.305 -7.754 -8.890 1.00 0.00 H new ATOM 0 HH12 ARG A 24 8.374 -9.516 -8.997 1.00 0.00 H new ATOM 0 HH21 ARG A 24 7.875 -10.018 -5.544 1.00 0.00 H new ATOM 0 HH22 ARG A 24 8.132 -10.791 -7.112 1.00 0.00 H new ATOM 352 N THR A 25 12.084 -3.464 -5.039 1.00 0.00 N ATOM 353 CA THR A 25 13.431 -3.040 -5.402 1.00 0.00 C ATOM 354 C THR A 25 14.434 -4.168 -5.183 1.00 0.00 C ATOM 355 O THR A 25 15.601 -3.923 -4.874 1.00 0.00 O ATOM 356 CB THR A 25 13.839 -1.813 -4.585 1.00 0.00 C ATOM 357 OG1 THR A 25 12.826 -0.824 -4.625 1.00 0.00 O ATOM 358 CG2 THR A 25 15.124 -1.174 -5.066 1.00 0.00 C ATOM 0 H THR A 25 12.050 -4.232 -4.368 1.00 0.00 H new ATOM 0 HA THR A 25 13.430 -2.779 -6.460 1.00 0.00 H new ATOM 0 HB THR A 25 13.992 -2.180 -3.570 1.00 0.00 H new ATOM 0 HG1 THR A 25 13.105 -0.048 -4.095 1.00 0.00 H new ATOM 0 HG21 THR A 25 15.356 -0.310 -4.444 1.00 0.00 H new ATOM 0 HG22 THR A 25 15.937 -1.897 -5.000 1.00 0.00 H new ATOM 0 HG23 THR A 25 15.006 -0.854 -6.101 1.00 0.00 H new ATOM 366 N SER A 26 13.972 -5.403 -5.344 1.00 0.00 N ATOM 367 CA SER A 26 14.829 -6.570 -5.164 1.00 0.00 C ATOM 368 C SER A 26 15.399 -6.615 -3.750 1.00 0.00 C ATOM 369 O SER A 26 16.497 -7.126 -3.529 1.00 0.00 O ATOM 370 CB SER A 26 15.969 -6.554 -6.185 1.00 0.00 C ATOM 371 OG SER A 26 15.468 -6.619 -7.509 1.00 0.00 O ATOM 0 H SER A 26 13.009 -5.622 -5.599 1.00 0.00 H new ATOM 0 HA SER A 26 14.222 -7.462 -5.320 1.00 0.00 H new ATOM 0 HB2 SER A 26 16.560 -5.647 -6.061 1.00 0.00 H new ATOM 0 HB3 SER A 26 16.636 -7.397 -6.003 1.00 0.00 H new ATOM 0 HG SER A 26 16.215 -6.606 -8.143 1.00 0.00 H new ATOM 377 N VAL A 27 14.647 -6.078 -2.795 1.00 0.00 N ATOM 378 CA VAL A 27 15.078 -6.057 -1.403 1.00 0.00 C ATOM 379 C VAL A 27 14.143 -6.881 -0.524 1.00 0.00 C ATOM 380 O VAL A 27 14.582 -7.555 0.407 1.00 0.00 O ATOM 381 CB VAL A 27 15.143 -4.619 -0.855 1.00 0.00 C ATOM 382 CG1 VAL A 27 16.346 -3.884 -1.426 1.00 0.00 C ATOM 383 CG2 VAL A 27 13.855 -3.872 -1.164 1.00 0.00 C ATOM 0 H VAL A 27 13.735 -5.651 -2.960 1.00 0.00 H new ATOM 0 HA VAL A 27 16.076 -6.494 -1.376 1.00 0.00 H new ATOM 0 HB VAL A 27 15.257 -4.666 0.228 1.00 0.00 H new ATOM 0 HG11 VAL A 27 16.375 -2.870 -1.028 1.00 0.00 H new ATOM 0 HG12 VAL A 27 17.259 -4.410 -1.148 1.00 0.00 H new ATOM 0 HG13 VAL A 27 16.266 -3.845 -2.512 1.00 0.00 H new ATOM 0 HG21 VAL A 27 13.919 -2.858 -0.769 1.00 0.00 H new ATOM 0 HG22 VAL A 27 13.707 -3.833 -2.243 1.00 0.00 H new ATOM 0 HG23 VAL A 27 13.014 -4.389 -0.701 1.00 0.00 H new ATOM 393 N SER A 28 12.852 -6.821 -0.828 1.00 0.00 N ATOM 394 CA SER A 28 11.851 -7.561 -0.068 1.00 0.00 C ATOM 395 C SER A 28 10.462 -7.370 -0.666 1.00 0.00 C ATOM 396 O SER A 28 10.316 -6.827 -1.761 1.00 0.00 O ATOM 397 CB SER A 28 11.855 -7.111 1.394 1.00 0.00 C ATOM 398 OG SER A 28 10.961 -7.889 2.171 1.00 0.00 O ATOM 0 H SER A 28 12.473 -6.267 -1.596 1.00 0.00 H new ATOM 0 HA SER A 28 12.105 -8.620 -0.116 1.00 0.00 H new ATOM 0 HB2 SER A 28 12.863 -7.195 1.801 1.00 0.00 H new ATOM 0 HB3 SER A 28 11.574 -6.060 1.455 1.00 0.00 H new ATOM 0 HG SER A 28 10.984 -7.582 3.101 1.00 0.00 H new ATOM 404 N SER A 29 9.443 -7.821 0.059 1.00 0.00 N ATOM 405 CA SER A 29 8.064 -7.699 -0.401 1.00 0.00 C ATOM 406 C SER A 29 7.173 -7.127 0.697 1.00 0.00 C ATOM 407 O SER A 29 6.555 -7.870 1.459 1.00 0.00 O ATOM 408 CB SER A 29 7.532 -9.062 -0.847 1.00 0.00 C ATOM 409 OG SER A 29 6.672 -8.932 -1.966 1.00 0.00 O ATOM 0 H SER A 29 9.546 -8.274 0.967 1.00 0.00 H new ATOM 0 HA SER A 29 8.049 -7.015 -1.249 1.00 0.00 H new ATOM 0 HB2 SER A 29 8.366 -9.717 -1.099 1.00 0.00 H new ATOM 0 HB3 SER A 29 6.995 -9.533 -0.024 1.00 0.00 H new ATOM 0 HG SER A 29 5.838 -9.418 -1.796 1.00 0.00 H new ATOM 415 N HIS A 30 7.112 -5.801 0.771 1.00 0.00 N ATOM 416 CA HIS A 30 6.297 -5.129 1.776 1.00 0.00 C ATOM 417 C HIS A 30 4.822 -5.156 1.387 1.00 0.00 C ATOM 418 O HIS A 30 4.290 -4.179 0.859 1.00 0.00 O ATOM 419 CB HIS A 30 6.761 -3.683 1.956 1.00 0.00 C ATOM 420 CG HIS A 30 8.064 -3.559 2.684 1.00 0.00 C ATOM 421 ND1 HIS A 30 8.210 -2.837 3.849 1.00 0.00 N ATOM 422 CD2 HIS A 30 9.286 -4.073 2.406 1.00 0.00 C ATOM 423 CE1 HIS A 30 9.465 -2.910 4.256 1.00 0.00 C ATOM 424 NE2 HIS A 30 10.138 -3.654 3.398 1.00 0.00 N ATOM 0 H HIS A 30 7.617 -5.171 0.147 1.00 0.00 H new ATOM 0 HA HIS A 30 6.416 -5.662 2.719 1.00 0.00 H new ATOM 0 HB2 HIS A 30 6.856 -3.216 0.976 1.00 0.00 H new ATOM 0 HB3 HIS A 30 5.996 -3.130 2.500 1.00 0.00 H new ATOM 0 HD1 HIS A 30 7.465 -2.326 4.323 1.00 0.00 H new ATOM 0 HD2 HIS A 30 9.542 -4.696 1.562 1.00 0.00 H new ATOM 0 HE1 HIS A 30 9.871 -2.441 5.140 1.00 0.00 H new ATOM 433 N TYR A 31 4.167 -6.282 1.651 1.00 0.00 N ATOM 434 CA TYR A 31 2.753 -6.438 1.328 1.00 0.00 C ATOM 435 C TYR A 31 1.898 -5.482 2.154 1.00 0.00 C ATOM 436 O TYR A 31 2.163 -5.260 3.335 1.00 0.00 O ATOM 437 CB TYR A 31 2.309 -7.881 1.574 1.00 0.00 C ATOM 438 CG TYR A 31 2.865 -8.865 0.570 1.00 0.00 C ATOM 439 CD1 TYR A 31 2.691 -8.667 -0.794 1.00 0.00 C ATOM 440 CD2 TYR A 31 3.563 -9.992 0.986 1.00 0.00 C ATOM 441 CE1 TYR A 31 3.197 -9.564 -1.715 1.00 0.00 C ATOM 442 CE2 TYR A 31 4.073 -10.893 0.071 1.00 0.00 C ATOM 443 CZ TYR A 31 3.887 -10.675 -1.278 1.00 0.00 C ATOM 444 OH TYR A 31 4.392 -11.571 -2.192 1.00 0.00 O ATOM 0 H TYR A 31 4.593 -7.100 2.088 1.00 0.00 H new ATOM 0 HA TYR A 31 2.618 -6.199 0.273 1.00 0.00 H new ATOM 0 HB2 TYR A 31 2.619 -8.182 2.575 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.220 -7.926 1.550 1.00 0.00 H new ATOM 0 HD1 TYR A 31 2.151 -7.798 -1.140 1.00 0.00 H new ATOM 0 HD2 TYR A 31 3.709 -10.167 2.042 1.00 0.00 H new ATOM 0 HE1 TYR A 31 3.053 -9.396 -2.772 1.00 0.00 H new ATOM 0 HE2 TYR A 31 4.615 -11.764 0.411 1.00 0.00 H new ATOM 0 HH TYR A 31 4.851 -12.296 -1.720 1.00 0.00 H new ATOM 454 N CYS A 32 0.871 -4.921 1.525 1.00 0.00 N ATOM 455 CA CYS A 32 -0.023 -3.990 2.202 1.00 0.00 C ATOM 456 C CYS A 32 -0.986 -4.732 3.122 1.00 0.00 C ATOM 457 O CYS A 32 -1.125 -5.952 3.038 1.00 0.00 O ATOM 458 CB CYS A 32 -0.810 -3.170 1.179 1.00 0.00 C ATOM 459 SG CYS A 32 0.100 -1.740 0.511 1.00 0.00 S ATOM 0 H CYS A 32 0.637 -5.095 0.547 1.00 0.00 H new ATOM 0 HA CYS A 32 0.585 -3.318 2.807 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.099 -3.820 0.354 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.730 -2.816 1.644 1.00 0.00 H new ATOM 464 N THR A 33 -1.650 -3.988 3.999 1.00 0.00 N ATOM 465 CA THR A 33 -2.603 -4.575 4.935 1.00 0.00 C ATOM 466 C THR A 33 -4.038 -4.196 4.574 1.00 0.00 C ATOM 467 O THR A 33 -4.962 -4.425 5.355 1.00 0.00 O ATOM 468 CB THR A 33 -2.290 -4.124 6.363 1.00 0.00 C ATOM 469 OG1 THR A 33 -2.723 -2.792 6.574 1.00 0.00 O ATOM 470 CG2 THR A 33 -0.817 -4.187 6.702 1.00 0.00 C ATOM 0 H THR A 33 -1.546 -2.977 4.082 1.00 0.00 H new ATOM 0 HA THR A 33 -2.509 -5.659 4.871 1.00 0.00 H new ATOM 0 HB THR A 33 -2.824 -4.820 7.009 1.00 0.00 H new ATOM 0 HG1 THR A 33 -2.516 -2.522 7.493 1.00 0.00 H new ATOM 0 HG21 THR A 33 -0.665 -3.854 7.729 1.00 0.00 H new ATOM 0 HG22 THR A 33 -0.463 -5.213 6.597 1.00 0.00 H new ATOM 0 HG23 THR A 33 -0.260 -3.540 6.025 1.00 0.00 H new ATOM 478 N GLY A 34 -4.222 -3.618 3.388 1.00 0.00 N ATOM 479 CA GLY A 34 -5.550 -3.221 2.953 1.00 0.00 C ATOM 480 C GLY A 34 -6.276 -2.375 3.982 1.00 0.00 C ATOM 481 O GLY A 34 -7.421 -2.660 4.332 1.00 0.00 O ATOM 0 H GLY A 34 -3.476 -3.418 2.722 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -5.470 -2.662 2.021 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -6.140 -4.113 2.741 1.00 0.00 H new ATOM 485 N ARG A 35 -5.609 -1.333 4.468 1.00 0.00 N ATOM 486 CA ARG A 35 -6.200 -0.446 5.464 1.00 0.00 C ATOM 487 C ARG A 35 -5.633 0.964 5.347 1.00 0.00 C ATOM 488 O ARG A 35 -6.375 1.947 5.365 1.00 0.00 O ATOM 489 CB ARG A 35 -5.955 -0.991 6.872 1.00 0.00 C ATOM 490 CG ARG A 35 -6.708 -2.278 7.166 1.00 0.00 C ATOM 491 CD ARG A 35 -6.943 -2.458 8.657 1.00 0.00 C ATOM 492 NE ARG A 35 -8.279 -2.023 9.057 1.00 0.00 N ATOM 493 CZ ARG A 35 -9.401 -2.626 8.672 1.00 0.00 C ATOM 494 NH1 ARG A 35 -9.354 -3.689 7.879 1.00 0.00 N ATOM 495 NH2 ARG A 35 -10.575 -2.165 9.083 1.00 0.00 N ATOM 0 H ARG A 35 -4.660 -1.082 4.189 1.00 0.00 H new ATOM 0 HA ARG A 35 -7.273 -0.401 5.280 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -4.887 -1.166 7.004 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -6.246 -0.235 7.601 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -7.665 -2.268 6.644 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -6.144 -3.127 6.780 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -6.809 -3.507 8.921 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -6.196 -1.892 9.213 1.00 0.00 H new ATOM 0 HE ARG A 35 -8.356 -1.209 9.667 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -8.454 -4.049 7.561 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -10.218 -4.147 7.588 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -10.617 -1.349 9.694 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -11.436 -2.627 8.788 1.00 0.00 H new ATOM 509 N SER A 36 -4.316 1.055 5.228 1.00 0.00 N ATOM 510 CA SER A 36 -3.645 2.344 5.109 1.00 0.00 C ATOM 511 C SER A 36 -2.590 2.310 4.008 1.00 0.00 C ATOM 512 O SER A 36 -2.036 1.255 3.697 1.00 0.00 O ATOM 513 CB SER A 36 -2.996 2.730 6.439 1.00 0.00 C ATOM 514 OG SER A 36 -2.276 3.944 6.323 1.00 0.00 O ATOM 0 H SER A 36 -3.689 0.251 5.211 1.00 0.00 H new ATOM 0 HA SER A 36 -4.394 3.091 4.847 1.00 0.00 H new ATOM 0 HB2 SER A 36 -3.764 2.831 7.206 1.00 0.00 H new ATOM 0 HB3 SER A 36 -2.324 1.935 6.763 1.00 0.00 H new ATOM 0 HG SER A 36 -1.873 4.169 7.187 1.00 0.00 H new ATOM 520 N CYS A 37 -2.315 3.471 3.422 1.00 0.00 N ATOM 521 CA CYS A 37 -1.325 3.574 2.357 1.00 0.00 C ATOM 522 C CYS A 37 0.086 3.384 2.907 1.00 0.00 C ATOM 523 O CYS A 37 0.997 2.987 2.181 1.00 0.00 O ATOM 524 CB CYS A 37 -1.437 4.931 1.659 1.00 0.00 C ATOM 525 SG CYS A 37 -1.672 4.818 -0.143 1.00 0.00 S ATOM 0 H CYS A 37 -2.764 4.353 3.667 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.522 2.784 1.632 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -2.272 5.482 2.090 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -0.535 5.508 1.862 1.00 0.00 H new ATOM 530 N GLU A 38 0.259 3.673 4.193 1.00 0.00 N ATOM 531 CA GLU A 38 1.560 3.535 4.839 1.00 0.00 C ATOM 532 C GLU A 38 2.067 2.100 4.744 1.00 0.00 C ATOM 533 O GLU A 38 1.580 1.211 5.443 1.00 0.00 O ATOM 534 CB GLU A 38 1.471 3.961 6.306 1.00 0.00 C ATOM 535 CG GLU A 38 1.596 5.462 6.512 1.00 0.00 C ATOM 536 CD GLU A 38 2.406 5.816 7.743 1.00 0.00 C ATOM 537 OE1 GLU A 38 2.121 6.864 8.360 1.00 0.00 O ATOM 538 OE2 GLU A 38 3.325 5.045 8.091 1.00 0.00 O ATOM 0 H GLU A 38 -0.484 4.004 4.808 1.00 0.00 H new ATOM 0 HA GLU A 38 2.266 4.184 4.321 1.00 0.00 H new ATOM 0 HB2 GLU A 38 0.519 3.624 6.716 1.00 0.00 H new ATOM 0 HB3 GLU A 38 2.257 3.458 6.870 1.00 0.00 H new ATOM 0 HG2 GLU A 38 2.063 5.908 5.634 1.00 0.00 H new ATOM 0 HG3 GLU A 38 0.600 5.897 6.599 1.00 0.00 H new ATOM 545 N CYS A 39 3.049 1.881 3.875 1.00 0.00 N ATOM 546 CA CYS A 39 3.624 0.554 3.688 1.00 0.00 C ATOM 547 C CYS A 39 4.293 0.065 4.973 1.00 0.00 C ATOM 548 O CYS A 39 5.318 0.605 5.388 1.00 0.00 O ATOM 549 CB CYS A 39 4.642 0.576 2.547 1.00 0.00 C ATOM 550 SG CYS A 39 3.948 1.083 0.941 1.00 0.00 S ATOM 0 H CYS A 39 3.463 2.606 3.289 1.00 0.00 H new ATOM 0 HA CYS A 39 2.817 -0.134 3.435 1.00 0.00 H new ATOM 0 HB2 CYS A 39 5.453 1.255 2.811 1.00 0.00 H new ATOM 0 HB3 CYS A 39 5.079 -0.417 2.445 1.00 0.00 H new ATOM 555 N PRO A 40 3.724 -0.968 5.622 1.00 0.00 N ATOM 556 CA PRO A 40 4.280 -1.519 6.863 1.00 0.00 C ATOM 557 C PRO A 40 5.756 -1.874 6.728 1.00 0.00 C ATOM 558 O PRO A 40 6.264 -2.049 5.620 1.00 0.00 O ATOM 559 CB PRO A 40 3.447 -2.781 7.098 1.00 0.00 C ATOM 560 CG PRO A 40 2.158 -2.520 6.400 1.00 0.00 C ATOM 561 CD PRO A 40 2.499 -1.677 5.203 1.00 0.00 C ATOM 0 HA PRO A 40 4.233 -0.803 7.683 1.00 0.00 H new ATOM 0 HB2 PRO A 40 3.944 -3.664 6.695 1.00 0.00 H new ATOM 0 HB3 PRO A 40 3.292 -2.960 8.162 1.00 0.00 H new ATOM 0 HG2 PRO A 40 1.682 -3.453 6.098 1.00 0.00 H new ATOM 0 HG3 PRO A 40 1.457 -2.002 7.055 1.00 0.00 H new ATOM 0 HD2 PRO A 40 2.672 -2.288 4.317 1.00 0.00 H new ATOM 0 HD3 PRO A 40 1.696 -0.982 4.959 1.00 0.00 H new ATOM 569 N SER A 41 6.441 -1.978 7.862 1.00 0.00 N ATOM 570 CA SER A 41 7.860 -2.312 7.870 1.00 0.00 C ATOM 571 C SER A 41 8.069 -3.792 8.174 1.00 0.00 C ATOM 572 O SER A 41 9.068 -4.177 8.782 1.00 0.00 O ATOM 573 CB SER A 41 8.601 -1.459 8.902 1.00 0.00 C ATOM 574 OG SER A 41 8.914 -0.181 8.377 1.00 0.00 O ATOM 0 H SER A 41 6.036 -1.836 8.787 1.00 0.00 H new ATOM 0 HA SER A 41 8.262 -2.102 6.879 1.00 0.00 H new ATOM 0 HB2 SER A 41 7.986 -1.348 9.795 1.00 0.00 H new ATOM 0 HB3 SER A 41 9.517 -1.965 9.206 1.00 0.00 H new ATOM 0 HG SER A 41 9.385 0.345 9.056 1.00 0.00 H new ATOM 580 N TYR A 42 7.120 -4.618 7.745 1.00 0.00 N ATOM 581 CA TYR A 42 7.201 -6.057 7.971 1.00 0.00 C ATOM 582 C TYR A 42 6.528 -6.824 6.835 1.00 0.00 C ATOM 583 O TYR A 42 5.609 -6.318 6.191 1.00 0.00 O ATOM 584 CB TYR A 42 6.548 -6.422 9.305 1.00 0.00 C ATOM 585 CG TYR A 42 5.169 -5.828 9.488 1.00 0.00 C ATOM 586 CD1 TYR A 42 4.076 -6.336 8.797 1.00 0.00 C ATOM 587 CD2 TYR A 42 4.961 -4.760 10.352 1.00 0.00 C ATOM 588 CE1 TYR A 42 2.815 -5.795 8.962 1.00 0.00 C ATOM 589 CE2 TYR A 42 3.703 -4.215 10.522 1.00 0.00 C ATOM 590 CZ TYR A 42 2.634 -4.736 9.825 1.00 0.00 C ATOM 591 OH TYR A 42 1.379 -4.196 9.992 1.00 0.00 O ATOM 0 H TYR A 42 6.287 -4.316 7.240 1.00 0.00 H new ATOM 0 HA TYR A 42 8.254 -6.337 8.001 1.00 0.00 H new ATOM 0 HB2 TYR A 42 6.480 -7.507 9.381 1.00 0.00 H new ATOM 0 HB3 TYR A 42 7.190 -6.085 10.118 1.00 0.00 H new ATOM 0 HD1 TYR A 42 4.214 -7.166 8.120 1.00 0.00 H new ATOM 0 HD2 TYR A 42 5.796 -4.349 10.900 1.00 0.00 H new ATOM 0 HE1 TYR A 42 1.975 -6.200 8.417 1.00 0.00 H new ATOM 0 HE2 TYR A 42 3.558 -3.385 11.198 1.00 0.00 H new ATOM 0 HH TYR A 42 1.423 -3.458 10.635 1.00 0.00 H new ATOM 601 N PRO A 43 6.979 -8.064 6.575 1.00 0.00 N ATOM 602 CA PRO A 43 6.415 -8.901 5.511 1.00 0.00 C ATOM 603 C PRO A 43 5.005 -9.380 5.837 1.00 0.00 C ATOM 604 O PRO A 43 4.717 -9.772 6.968 1.00 0.00 O ATOM 605 CB PRO A 43 7.380 -10.087 5.443 1.00 0.00 C ATOM 606 CG PRO A 43 7.984 -10.162 6.802 1.00 0.00 C ATOM 607 CD PRO A 43 8.071 -8.745 7.296 1.00 0.00 C ATOM 0 HA PRO A 43 6.320 -8.357 4.571 1.00 0.00 H new ATOM 0 HB2 PRO A 43 6.857 -11.009 5.191 1.00 0.00 H new ATOM 0 HB3 PRO A 43 8.142 -9.934 4.679 1.00 0.00 H new ATOM 0 HG2 PRO A 43 7.372 -10.770 7.468 1.00 0.00 H new ATOM 0 HG3 PRO A 43 8.971 -10.624 6.765 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.937 -8.687 8.376 1.00 0.00 H new ATOM 0 HD3 PRO A 43 9.040 -8.300 7.071 1.00 0.00 H new ATOM 615 N GLY A 44 4.128 -9.344 4.839 1.00 0.00 N ATOM 616 CA GLY A 44 2.758 -9.777 5.040 1.00 0.00 C ATOM 617 C GLY A 44 2.649 -11.272 5.267 1.00 0.00 C ATOM 618 O GLY A 44 3.681 -11.902 5.580 1.00 0.00 O ATOM 619 OXT GLY A 44 1.531 -11.813 5.132 1.00 0.00 O ATOM 0 H GLY A 44 4.342 -9.023 3.895 1.00 0.00 H new ATOM 0 HA2 GLY A 44 2.336 -9.251 5.896 1.00 0.00 H new ATOM 0 HA3 GLY A 44 2.162 -9.500 4.171 1.00 0.00 H new