USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 312 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 9 THR OG1 : rot 180:sc= -0.107! USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= -0.42 X(o=-0.42,f=0) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot -49:sc= 0.158 USER MOD Single : A 23 TYR OH : rot 7:sc= -5.19! USER MOD Single : A 25 ASN : amide:sc= -3.85! C(o=-3.8!,f=-15!) USER MOD Single : A 28 MET CE :methyl -178:sc= 0 (180deg=-0.0152) USER MOD Single : A 33 SER OG : rot 180:sc= -3.6! USER MOD Single : A 36 SER OG : rot -92:sc= 0.728 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 HIS : no HD1:sc= -15.4! C(o=-15!,f=-14!) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 51 N ALA A 4 -9.971 3.753 -2.129 1.00 0.00 N ATOM 52 CA ALA A 4 -10.231 2.404 -2.611 1.00 0.00 C ATOM 53 C ALA A 4 -10.084 1.387 -1.486 1.00 0.00 C ATOM 54 O ALA A 4 -8.986 1.166 -0.975 1.00 0.00 O ATOM 55 CB ALA A 4 -9.287 2.067 -3.756 1.00 0.00 C ATOM 0 HA ALA A 4 -11.258 2.361 -2.974 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -9.490 1.056 -4.109 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -9.438 2.774 -4.572 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -8.256 2.130 -3.408 1.00 0.00 H new ATOM 61 N PRO A 5 -11.193 0.747 -1.087 1.00 0.00 N ATOM 62 CA PRO A 5 -11.184 -0.256 -0.024 1.00 0.00 C ATOM 63 C PRO A 5 -9.985 -1.188 -0.136 1.00 0.00 C ATOM 64 O PRO A 5 -9.609 -1.598 -1.234 1.00 0.00 O ATOM 65 CB PRO A 5 -12.489 -1.012 -0.260 1.00 0.00 C ATOM 66 CG PRO A 5 -13.406 0.008 -0.847 1.00 0.00 C ATOM 67 CD PRO A 5 -12.539 0.946 -1.651 1.00 0.00 C ATOM 0 HA PRO A 5 -11.107 0.182 0.971 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -12.344 -1.853 -0.938 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -12.888 -1.417 0.670 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -14.158 -0.464 -1.479 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -13.940 0.547 -0.064 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -12.567 0.706 -2.714 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -12.867 1.981 -1.549 1.00 0.00 H new ATOM 75 N CYS A 6 -9.377 -1.509 1.001 1.00 0.00 N ATOM 76 CA CYS A 6 -8.210 -2.381 1.011 1.00 0.00 C ATOM 77 C CYS A 6 -8.600 -3.830 1.226 1.00 0.00 C ATOM 78 O CYS A 6 -8.104 -4.497 2.134 1.00 0.00 O ATOM 79 CB CYS A 6 -7.205 -1.939 2.072 1.00 0.00 C ATOM 80 SG CYS A 6 -7.958 -1.309 3.606 1.00 0.00 S ATOM 0 H CYS A 6 -9.671 -1.181 1.921 1.00 0.00 H new ATOM 0 HA CYS A 6 -7.738 -2.301 0.032 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -6.560 -2.783 2.318 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -6.567 -1.163 1.650 1.00 0.00 H new ATOM 85 N ILE A 7 -9.471 -4.314 0.359 1.00 0.00 N ATOM 86 CA ILE A 7 -9.919 -5.690 0.412 1.00 0.00 C ATOM 87 C ILE A 7 -9.839 -6.305 -0.974 1.00 0.00 C ATOM 88 O ILE A 7 -10.831 -6.785 -1.523 1.00 0.00 O ATOM 89 CB ILE A 7 -11.353 -5.807 0.939 1.00 0.00 C ATOM 90 CG1 ILE A 7 -11.422 -5.384 2.407 1.00 0.00 C ATOM 91 CG2 ILE A 7 -11.845 -7.235 0.768 1.00 0.00 C ATOM 92 CD1 ILE A 7 -12.164 -4.084 2.625 1.00 0.00 C ATOM 0 H ILE A 7 -9.884 -3.767 -0.396 1.00 0.00 H new ATOM 0 HA ILE A 7 -9.265 -6.224 1.102 1.00 0.00 H new ATOM 0 HB ILE A 7 -11.998 -5.140 0.367 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -11.909 -6.172 2.982 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -10.409 -5.285 2.797 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -12.865 -7.316 1.144 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -11.825 -7.503 -0.288 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -11.198 -7.912 1.326 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -12.174 -3.845 3.688 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -11.665 -3.284 2.078 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -13.188 -4.185 2.266 1.00 0.00 H new ATOM 104 N CYS A 8 -8.644 -6.271 -1.536 1.00 0.00 N ATOM 105 CA CYS A 8 -8.402 -6.809 -2.861 1.00 0.00 C ATOM 106 C CYS A 8 -8.280 -8.320 -2.796 1.00 0.00 C ATOM 107 O CYS A 8 -8.797 -9.042 -3.649 1.00 0.00 O ATOM 108 CB CYS A 8 -7.120 -6.200 -3.426 1.00 0.00 C ATOM 109 SG CYS A 8 -7.400 -4.816 -4.569 1.00 0.00 S ATOM 0 H CYS A 8 -7.819 -5.872 -1.089 1.00 0.00 H new ATOM 0 HA CYS A 8 -9.239 -6.558 -3.513 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -6.499 -5.855 -2.599 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -6.558 -6.977 -3.944 1.00 0.00 H new ATOM 114 N THR A 9 -7.592 -8.786 -1.767 1.00 0.00 N ATOM 115 CA THR A 9 -7.387 -10.206 -1.557 1.00 0.00 C ATOM 116 C THR A 9 -6.702 -10.450 -0.226 1.00 0.00 C ATOM 117 O THR A 9 -6.588 -9.553 0.609 1.00 0.00 O ATOM 118 CB THR A 9 -6.536 -10.792 -2.681 1.00 0.00 C ATOM 119 OG1 THR A 9 -6.290 -12.168 -2.456 1.00 0.00 O ATOM 120 CG2 THR A 9 -5.196 -10.104 -2.843 1.00 0.00 C ATOM 0 H THR A 9 -7.162 -8.192 -1.058 1.00 0.00 H new ATOM 0 HA THR A 9 -8.362 -10.694 -1.553 1.00 0.00 H new ATOM 0 HB THR A 9 -7.115 -10.637 -3.592 1.00 0.00 H new ATOM 0 HG1 THR A 9 -5.745 -12.527 -3.187 1.00 0.00 H new ATOM 0 HG21 THR A 9 -4.644 -10.571 -3.659 1.00 0.00 H new ATOM 0 HG22 THR A 9 -5.353 -9.049 -3.068 1.00 0.00 H new ATOM 0 HG23 THR A 9 -4.625 -10.196 -1.919 1.00 0.00 H new ATOM 128 N MET A 10 -6.207 -11.663 -0.060 1.00 0.00 N ATOM 129 CA MET A 10 -5.479 -12.035 1.138 1.00 0.00 C ATOM 130 C MET A 10 -4.107 -12.560 0.742 1.00 0.00 C ATOM 131 O MET A 10 -3.423 -13.220 1.525 1.00 0.00 O ATOM 132 CB MET A 10 -6.248 -13.086 1.942 1.00 0.00 C ATOM 133 CG MET A 10 -6.727 -12.584 3.295 1.00 0.00 C ATOM 134 SD MET A 10 -5.367 -12.135 4.391 1.00 0.00 S ATOM 135 CE MET A 10 -6.126 -12.387 5.993 1.00 0.00 C ATOM 0 H MET A 10 -6.297 -12.412 -0.746 1.00 0.00 H new ATOM 0 HA MET A 10 -5.363 -11.157 1.773 1.00 0.00 H new ATOM 0 HB2 MET A 10 -7.108 -13.418 1.361 1.00 0.00 H new ATOM 0 HB3 MET A 10 -5.609 -13.956 2.092 1.00 0.00 H new ATOM 0 HG2 MET A 10 -7.372 -11.718 3.149 1.00 0.00 H new ATOM 0 HG3 MET A 10 -7.332 -13.355 3.771 1.00 0.00 H new ATOM 0 HE1 MET A 10 -5.407 -12.150 6.777 1.00 0.00 H new ATOM 0 HE2 MET A 10 -6.996 -11.738 6.090 1.00 0.00 H new ATOM 0 HE3 MET A 10 -6.437 -13.427 6.089 1.00 0.00 H new ATOM 145 N GLN A 11 -3.715 -12.242 -0.491 1.00 0.00 N ATOM 146 CA GLN A 11 -2.428 -12.653 -1.026 1.00 0.00 C ATOM 147 C GLN A 11 -1.315 -11.842 -0.383 1.00 0.00 C ATOM 148 O GLN A 11 -0.569 -11.145 -1.067 1.00 0.00 O ATOM 149 CB GLN A 11 -2.406 -12.461 -2.543 1.00 0.00 C ATOM 150 CG GLN A 11 -1.672 -13.563 -3.290 1.00 0.00 C ATOM 151 CD GLN A 11 -2.598 -14.666 -3.764 1.00 0.00 C ATOM 152 OE1 GLN A 11 -2.737 -14.902 -4.964 1.00 0.00 O ATOM 153 NE2 GLN A 11 -3.239 -15.349 -2.823 1.00 0.00 N ATOM 0 H GLN A 11 -4.281 -11.695 -1.140 1.00 0.00 H new ATOM 0 HA GLN A 11 -2.272 -13.708 -0.801 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -3.432 -12.408 -2.908 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -1.936 -11.504 -2.772 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -1.156 -13.133 -4.149 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -0.908 -13.990 -2.640 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -3.095 -15.121 -1.839 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -3.876 -16.102 -3.084 1.00 0.00 H new ATOM 162 N TYR A 12 -1.234 -11.933 0.941 1.00 0.00 N ATOM 163 CA TYR A 12 -0.238 -11.207 1.723 1.00 0.00 C ATOM 164 C TYR A 12 1.006 -10.868 0.905 1.00 0.00 C ATOM 165 O TYR A 12 2.009 -11.579 0.955 1.00 0.00 O ATOM 166 CB TYR A 12 0.159 -12.021 2.956 1.00 0.00 C ATOM 167 CG TYR A 12 0.797 -11.194 4.051 1.00 0.00 C ATOM 168 CD1 TYR A 12 0.153 -10.079 4.576 1.00 0.00 C ATOM 169 CD2 TYR A 12 2.046 -11.528 4.559 1.00 0.00 C ATOM 170 CE1 TYR A 12 0.735 -9.322 5.576 1.00 0.00 C ATOM 171 CE2 TYR A 12 2.634 -10.776 5.558 1.00 0.00 C ATOM 172 CZ TYR A 12 1.975 -9.675 6.063 1.00 0.00 C ATOM 173 OH TYR A 12 2.559 -8.926 7.058 1.00 0.00 O ATOM 0 H TYR A 12 -1.858 -12.513 1.503 1.00 0.00 H new ATOM 0 HA TYR A 12 -0.694 -10.267 2.032 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -0.727 -12.515 3.355 1.00 0.00 H new ATOM 0 HB3 TYR A 12 0.853 -12.806 2.654 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -0.819 -9.799 4.196 1.00 0.00 H new ATOM 0 HD2 TYR A 12 2.566 -12.389 4.167 1.00 0.00 H new ATOM 0 HE1 TYR A 12 0.221 -8.459 5.973 1.00 0.00 H new ATOM 0 HE2 TYR A 12 3.606 -11.049 5.942 1.00 0.00 H new ATOM 0 HH TYR A 12 3.431 -9.310 7.288 1.00 0.00 H new ATOM 183 N ASP A 13 0.941 -9.755 0.178 1.00 0.00 N ATOM 184 CA ASP A 13 2.062 -9.293 -0.623 1.00 0.00 C ATOM 185 C ASP A 13 2.550 -7.973 -0.055 1.00 0.00 C ATOM 186 O ASP A 13 2.455 -6.927 -0.697 1.00 0.00 O ATOM 187 CB ASP A 13 1.651 -9.123 -2.086 1.00 0.00 C ATOM 188 CG ASP A 13 2.466 -9.996 -3.018 1.00 0.00 C ATOM 189 OD1 ASP A 13 3.710 -9.979 -2.915 1.00 0.00 O ATOM 190 OD2 ASP A 13 1.859 -10.700 -3.853 1.00 0.00 O ATOM 0 H ASP A 13 0.117 -9.156 0.130 1.00 0.00 H new ATOM 0 HA ASP A 13 2.863 -10.032 -0.588 1.00 0.00 H new ATOM 0 HB2 ASP A 13 0.594 -9.367 -2.195 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.768 -8.079 -2.375 1.00 0.00 H new ATOM 195 N PRO A 14 3.063 -8.013 1.181 1.00 0.00 N ATOM 196 CA PRO A 14 3.552 -6.828 1.878 1.00 0.00 C ATOM 197 C PRO A 14 4.543 -6.035 1.043 1.00 0.00 C ATOM 198 O PRO A 14 5.728 -6.358 0.985 1.00 0.00 O ATOM 199 CB PRO A 14 4.221 -7.386 3.138 1.00 0.00 C ATOM 200 CG PRO A 14 4.336 -8.856 2.907 1.00 0.00 C ATOM 201 CD PRO A 14 3.194 -9.217 2.004 1.00 0.00 C ATOM 0 HA PRO A 14 2.746 -6.128 2.097 1.00 0.00 H new ATOM 0 HB2 PRO A 14 5.201 -6.935 3.295 1.00 0.00 H new ATOM 0 HB3 PRO A 14 3.626 -7.173 4.026 1.00 0.00 H new ATOM 0 HG2 PRO A 14 5.292 -9.106 2.448 1.00 0.00 H new ATOM 0 HG3 PRO A 14 4.280 -9.405 3.847 1.00 0.00 H new ATOM 0 HD2 PRO A 14 3.412 -10.100 1.403 1.00 0.00 H new ATOM 0 HD3 PRO A 14 2.283 -9.430 2.564 1.00 0.00 H new ATOM 209 N VAL A 15 4.041 -4.993 0.399 1.00 0.00 N ATOM 210 CA VAL A 15 4.853 -4.140 -0.432 1.00 0.00 C ATOM 211 C VAL A 15 5.238 -2.883 0.315 1.00 0.00 C ATOM 212 O VAL A 15 4.393 -2.174 0.860 1.00 0.00 O ATOM 213 CB VAL A 15 4.108 -3.763 -1.719 1.00 0.00 C ATOM 214 CG1 VAL A 15 3.722 -5.009 -2.500 1.00 0.00 C ATOM 215 CG2 VAL A 15 2.877 -2.927 -1.401 1.00 0.00 C ATOM 0 H VAL A 15 3.059 -4.721 0.442 1.00 0.00 H new ATOM 0 HA VAL A 15 5.756 -4.691 -0.695 1.00 0.00 H new ATOM 0 HB VAL A 15 4.777 -3.165 -2.338 1.00 0.00 H new ATOM 0 HG11 VAL A 15 3.195 -4.720 -3.409 1.00 0.00 H new ATOM 0 HG12 VAL A 15 4.621 -5.566 -2.764 1.00 0.00 H new ATOM 0 HG13 VAL A 15 3.073 -5.636 -1.888 1.00 0.00 H new ATOM 0 HG21 VAL A 15 2.363 -2.670 -2.327 1.00 0.00 H new ATOM 0 HG22 VAL A 15 2.206 -3.498 -0.759 1.00 0.00 H new ATOM 0 HG23 VAL A 15 3.180 -2.014 -0.889 1.00 0.00 H new ATOM 225 N CYS A 16 6.528 -2.621 0.330 1.00 0.00 N ATOM 226 CA CYS A 16 7.062 -1.460 0.997 1.00 0.00 C ATOM 227 C CYS A 16 6.862 -0.213 0.160 1.00 0.00 C ATOM 228 O CYS A 16 7.316 -0.138 -0.982 1.00 0.00 O ATOM 229 CB CYS A 16 8.533 -1.678 1.288 1.00 0.00 C ATOM 230 SG CYS A 16 8.974 -1.524 3.048 1.00 0.00 S ATOM 0 H CYS A 16 7.231 -3.207 -0.119 1.00 0.00 H new ATOM 0 HA CYS A 16 6.528 -1.316 1.936 1.00 0.00 H new ATOM 0 HB2 CYS A 16 8.818 -2.670 0.939 1.00 0.00 H new ATOM 0 HB3 CYS A 16 9.116 -0.958 0.714 1.00 0.00 H new ATOM 235 N GLY A 17 6.164 0.762 0.728 1.00 0.00 N ATOM 236 CA GLY A 17 5.905 1.981 0.007 1.00 0.00 C ATOM 237 C GLY A 17 6.592 3.180 0.604 1.00 0.00 C ATOM 238 O GLY A 17 6.697 3.312 1.838 1.00 0.00 O ATOM 0 H GLY A 17 5.777 0.726 1.671 1.00 0.00 H new ATOM 0 HA2 GLY A 17 6.231 1.861 -1.026 1.00 0.00 H new ATOM 0 HA3 GLY A 17 4.830 2.160 -0.016 1.00 0.00 H new ATOM 242 N SER A 18 7.059 4.050 -0.294 1.00 0.00 N ATOM 243 CA SER A 18 7.745 5.265 0.087 1.00 0.00 C ATOM 244 C SER A 18 7.066 5.880 1.285 1.00 0.00 C ATOM 245 O SER A 18 6.045 6.560 1.164 1.00 0.00 O ATOM 246 CB SER A 18 7.791 6.258 -1.077 1.00 0.00 C ATOM 247 OG SER A 18 8.435 7.461 -0.696 1.00 0.00 O ATOM 0 H SER A 18 6.967 3.923 -1.302 1.00 0.00 H new ATOM 0 HA SER A 18 8.773 5.016 0.351 1.00 0.00 H new ATOM 0 HB2 SER A 18 8.318 5.811 -1.920 1.00 0.00 H new ATOM 0 HB3 SER A 18 6.777 6.475 -1.414 1.00 0.00 H new ATOM 0 HG SER A 18 8.453 8.078 -1.457 1.00 0.00 H new ATOM 253 N ASP A 19 7.646 5.596 2.434 1.00 0.00 N ATOM 254 CA ASP A 19 7.150 6.065 3.713 1.00 0.00 C ATOM 255 C ASP A 19 7.725 5.185 4.813 1.00 0.00 C ATOM 256 O ASP A 19 7.802 5.584 5.975 1.00 0.00 O ATOM 257 CB ASP A 19 5.619 6.026 3.745 1.00 0.00 C ATOM 258 CG ASP A 19 5.068 5.986 5.158 1.00 0.00 C ATOM 259 OD1 ASP A 19 5.567 6.751 6.011 1.00 0.00 O ATOM 260 OD2 ASP A 19 4.141 5.189 5.410 1.00 0.00 O ATOM 0 H ASP A 19 8.488 5.024 2.507 1.00 0.00 H new ATOM 0 HA ASP A 19 7.461 7.098 3.867 1.00 0.00 H new ATOM 0 HB2 ASP A 19 5.226 6.902 3.230 1.00 0.00 H new ATOM 0 HB3 ASP A 19 5.270 5.151 3.197 1.00 0.00 H new ATOM 265 N GLY A 20 8.119 3.972 4.425 1.00 0.00 N ATOM 266 CA GLY A 20 8.676 3.032 5.365 1.00 0.00 C ATOM 267 C GLY A 20 7.614 2.112 5.900 1.00 0.00 C ATOM 268 O GLY A 20 7.741 1.578 7.002 1.00 0.00 O ATOM 0 H GLY A 20 8.058 3.629 3.466 1.00 0.00 H new ATOM 0 HA2 GLY A 20 9.458 2.448 4.880 1.00 0.00 H new ATOM 0 HA3 GLY A 20 9.145 3.570 6.189 1.00 0.00 H new ATOM 272 N ILE A 21 6.549 1.930 5.123 1.00 0.00 N ATOM 273 CA ILE A 21 5.456 1.070 5.557 1.00 0.00 C ATOM 274 C ILE A 21 5.258 -0.115 4.617 1.00 0.00 C ATOM 275 O ILE A 21 5.043 0.059 3.417 1.00 0.00 O ATOM 276 CB ILE A 21 4.129 1.859 5.678 1.00 0.00 C ATOM 277 CG1 ILE A 21 4.117 2.697 6.959 1.00 0.00 C ATOM 278 CG2 ILE A 21 2.934 0.916 5.661 1.00 0.00 C ATOM 279 CD1 ILE A 21 5.456 3.311 7.300 1.00 0.00 C ATOM 0 H ILE A 21 6.422 2.359 4.206 1.00 0.00 H new ATOM 0 HA ILE A 21 5.734 0.690 6.540 1.00 0.00 H new ATOM 0 HB ILE A 21 4.055 2.527 4.820 1.00 0.00 H new ATOM 0 HG12 ILE A 21 3.379 3.493 6.855 1.00 0.00 H new ATOM 0 HG13 ILE A 21 3.794 2.069 7.789 1.00 0.00 H new ATOM 0 HG21 ILE A 21 2.014 1.493 5.747 1.00 0.00 H new ATOM 0 HG22 ILE A 21 2.925 0.357 4.725 1.00 0.00 H new ATOM 0 HG23 ILE A 21 3.006 0.222 6.498 1.00 0.00 H new ATOM 0 HD11 ILE A 21 5.367 3.889 8.220 1.00 0.00 H new ATOM 0 HD12 ILE A 21 6.194 2.521 7.438 1.00 0.00 H new ATOM 0 HD13 ILE A 21 5.773 3.966 6.489 1.00 0.00 H new ATOM 291 N THR A 22 5.301 -1.318 5.181 1.00 0.00 N ATOM 292 CA THR A 22 5.095 -2.531 4.401 1.00 0.00 C ATOM 293 C THR A 22 3.606 -2.832 4.314 1.00 0.00 C ATOM 294 O THR A 22 3.016 -3.382 5.244 1.00 0.00 O ATOM 295 CB THR A 22 5.832 -3.717 5.020 1.00 0.00 C ATOM 296 OG1 THR A 22 7.108 -3.327 5.497 1.00 0.00 O ATOM 297 CG2 THR A 22 6.029 -4.855 4.044 1.00 0.00 C ATOM 0 H THR A 22 5.476 -1.478 6.173 1.00 0.00 H new ATOM 0 HA THR A 22 5.497 -2.371 3.400 1.00 0.00 H new ATOM 0 HB THR A 22 5.202 -4.061 5.840 1.00 0.00 H new ATOM 0 HG1 THR A 22 7.578 -2.824 4.800 1.00 0.00 H new ATOM 0 HG21 THR A 22 6.558 -5.670 4.538 1.00 0.00 H new ATOM 0 HG22 THR A 22 5.058 -5.209 3.698 1.00 0.00 H new ATOM 0 HG23 THR A 22 6.613 -4.507 3.192 1.00 0.00 H new ATOM 305 N TYR A 23 3.003 -2.439 3.205 1.00 0.00 N ATOM 306 CA TYR A 23 1.575 -2.631 2.997 1.00 0.00 C ATOM 307 C TYR A 23 1.246 -4.058 2.572 1.00 0.00 C ATOM 308 O TYR A 23 1.757 -4.552 1.575 1.00 0.00 O ATOM 309 CB TYR A 23 1.097 -1.631 1.958 1.00 0.00 C ATOM 310 CG TYR A 23 1.517 -0.219 2.290 1.00 0.00 C ATOM 311 CD1 TYR A 23 0.802 0.545 3.205 1.00 0.00 C ATOM 312 CD2 TYR A 23 2.642 0.345 1.703 1.00 0.00 C ATOM 313 CE1 TYR A 23 1.196 1.831 3.520 1.00 0.00 C ATOM 314 CE2 TYR A 23 3.041 1.630 2.014 1.00 0.00 C ATOM 315 CZ TYR A 23 2.315 2.369 2.923 1.00 0.00 C ATOM 316 OH TYR A 23 2.710 3.649 3.239 1.00 0.00 O ATOM 0 H TYR A 23 3.482 -1.982 2.429 1.00 0.00 H new ATOM 0 HA TYR A 23 1.056 -2.463 3.941 1.00 0.00 H new ATOM 0 HB2 TYR A 23 1.495 -1.906 0.981 1.00 0.00 H new ATOM 0 HB3 TYR A 23 0.010 -1.677 1.884 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -0.075 0.127 3.677 1.00 0.00 H new ATOM 0 HD2 TYR A 23 3.215 -0.231 0.991 1.00 0.00 H new ATOM 0 HE1 TYR A 23 0.629 2.413 4.232 1.00 0.00 H new ATOM 0 HE2 TYR A 23 3.918 2.054 1.547 1.00 0.00 H new ATOM 0 HH TYR A 23 2.160 3.989 3.975 1.00 0.00 H new ATOM 326 N GLY A 24 0.368 -4.702 3.341 1.00 0.00 N ATOM 327 CA GLY A 24 -0.040 -6.071 3.056 1.00 0.00 C ATOM 328 C GLY A 24 -0.172 -6.339 1.577 1.00 0.00 C ATOM 329 O GLY A 24 0.009 -7.464 1.119 1.00 0.00 O ATOM 0 H GLY A 24 -0.073 -4.294 4.166 1.00 0.00 H new ATOM 0 HA2 GLY A 24 0.689 -6.760 3.483 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -0.993 -6.272 3.545 1.00 0.00 H new ATOM 333 N ASN A 25 -0.474 -5.293 0.834 1.00 0.00 N ATOM 334 CA ASN A 25 -0.619 -5.396 -0.615 1.00 0.00 C ATOM 335 C ASN A 25 -0.831 -4.022 -1.242 1.00 0.00 C ATOM 336 O ASN A 25 -1.292 -3.090 -0.583 1.00 0.00 O ATOM 337 CB ASN A 25 -1.758 -6.350 -1.006 1.00 0.00 C ATOM 338 CG ASN A 25 -2.923 -6.332 -0.036 1.00 0.00 C ATOM 339 OD1 ASN A 25 -3.441 -5.271 0.309 1.00 0.00 O ATOM 340 ND2 ASN A 25 -3.354 -7.517 0.400 1.00 0.00 N ATOM 0 H ASN A 25 -0.625 -4.356 1.206 1.00 0.00 H new ATOM 0 HA ASN A 25 0.310 -5.813 -1.004 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -2.119 -6.084 -2.000 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -1.365 -7.365 -1.071 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -4.143 -7.567 1.045 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -2.895 -8.373 0.088 1.00 0.00 H new ATOM 347 N ALA A 26 -0.480 -3.906 -2.518 1.00 0.00 N ATOM 348 CA ALA A 26 -0.619 -2.652 -3.250 1.00 0.00 C ATOM 349 C ALA A 26 -2.003 -2.055 -3.047 1.00 0.00 C ATOM 350 O ALA A 26 -2.198 -0.849 -3.190 1.00 0.00 O ATOM 351 CB ALA A 26 -0.346 -2.866 -4.732 1.00 0.00 C ATOM 0 H ALA A 26 -0.094 -4.672 -3.071 1.00 0.00 H new ATOM 0 HA ALA A 26 0.116 -1.949 -2.858 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -0.454 -1.920 -5.262 1.00 0.00 H new ATOM 0 HB2 ALA A 26 0.668 -3.242 -4.864 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -1.056 -3.589 -5.132 1.00 0.00 H new ATOM 357 N CYS A 27 -2.955 -2.909 -2.696 1.00 0.00 N ATOM 358 CA CYS A 27 -4.317 -2.467 -2.453 1.00 0.00 C ATOM 359 C CYS A 27 -4.427 -1.952 -1.032 1.00 0.00 C ATOM 360 O CYS A 27 -4.913 -0.851 -0.798 1.00 0.00 O ATOM 361 CB CYS A 27 -5.303 -3.595 -2.734 1.00 0.00 C ATOM 362 SG CYS A 27 -5.642 -3.812 -4.514 1.00 0.00 S ATOM 0 H CYS A 27 -2.807 -3.911 -2.574 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.570 -1.652 -3.131 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -4.908 -4.526 -2.328 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -6.239 -3.392 -2.213 1.00 0.00 H new ATOM 367 N MET A 28 -3.896 -2.703 -0.078 1.00 0.00 N ATOM 368 CA MET A 28 -3.877 -2.224 1.291 1.00 0.00 C ATOM 369 C MET A 28 -3.337 -0.814 1.231 1.00 0.00 C ATOM 370 O MET A 28 -3.778 0.093 1.937 1.00 0.00 O ATOM 371 CB MET A 28 -2.954 -3.078 2.138 1.00 0.00 C ATOM 372 CG MET A 28 -3.614 -4.327 2.696 1.00 0.00 C ATOM 373 SD MET A 28 -3.640 -4.353 4.499 1.00 0.00 S ATOM 374 CE MET A 28 -4.958 -3.188 4.835 1.00 0.00 C ATOM 0 H MET A 28 -3.483 -3.624 -0.223 1.00 0.00 H new ATOM 0 HA MET A 28 -4.872 -2.265 1.734 1.00 0.00 H new ATOM 0 HB2 MET A 28 -2.093 -3.371 1.538 1.00 0.00 H new ATOM 0 HB3 MET A 28 -2.576 -2.477 2.966 1.00 0.00 H new ATOM 0 HG2 MET A 28 -4.635 -4.392 2.321 1.00 0.00 H new ATOM 0 HG3 MET A 28 -3.084 -5.207 2.331 1.00 0.00 H new ATOM 0 HE1 MET A 28 -5.072 -3.068 5.912 1.00 0.00 H new ATOM 0 HE2 MET A 28 -4.715 -2.225 4.386 1.00 0.00 H new ATOM 0 HE3 MET A 28 -5.890 -3.561 4.411 1.00 0.00 H new ATOM 384 N LEU A 29 -2.393 -0.660 0.309 1.00 0.00 N ATOM 385 CA LEU A 29 -1.769 0.607 0.027 1.00 0.00 C ATOM 386 C LEU A 29 -2.839 1.610 -0.319 1.00 0.00 C ATOM 387 O LEU A 29 -2.896 2.706 0.235 1.00 0.00 O ATOM 388 CB LEU A 29 -0.834 0.436 -1.159 1.00 0.00 C ATOM 389 CG LEU A 29 0.628 0.775 -0.894 1.00 0.00 C ATOM 390 CD1 LEU A 29 1.307 1.189 -2.186 1.00 0.00 C ATOM 391 CD2 LEU A 29 0.746 1.883 0.141 1.00 0.00 C ATOM 0 H LEU A 29 -2.042 -1.427 -0.265 1.00 0.00 H new ATOM 0 HA LEU A 29 -1.207 0.955 0.894 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -0.893 -0.597 -1.501 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -1.192 1.063 -1.976 1.00 0.00 H new ATOM 0 HG LEU A 29 1.123 -0.113 -0.501 1.00 0.00 H new ATOM 0 HD11 LEU A 29 2.351 1.429 -1.987 1.00 0.00 H new ATOM 0 HD12 LEU A 29 1.253 0.370 -2.904 1.00 0.00 H new ATOM 0 HD13 LEU A 29 0.805 2.065 -2.597 1.00 0.00 H new ATOM 0 HD21 LEU A 29 1.798 2.108 0.314 1.00 0.00 H new ATOM 0 HD22 LEU A 29 0.239 2.776 -0.223 1.00 0.00 H new ATOM 0 HD23 LEU A 29 0.286 1.559 1.075 1.00 0.00 H new ATOM 403 N LEU A 30 -3.700 1.205 -1.237 1.00 0.00 N ATOM 404 CA LEU A 30 -4.798 2.042 -1.655 1.00 0.00 C ATOM 405 C LEU A 30 -5.500 2.579 -0.420 1.00 0.00 C ATOM 406 O LEU A 30 -6.021 3.694 -0.424 1.00 0.00 O ATOM 407 CB LEU A 30 -5.769 1.259 -2.541 1.00 0.00 C ATOM 408 CG LEU A 30 -5.445 1.298 -4.032 1.00 0.00 C ATOM 409 CD1 LEU A 30 -6.242 0.240 -4.777 1.00 0.00 C ATOM 410 CD2 LEU A 30 -5.718 2.681 -4.606 1.00 0.00 C ATOM 0 H LEU A 30 -3.655 0.299 -1.704 1.00 0.00 H new ATOM 0 HA LEU A 30 -4.419 2.876 -2.246 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -5.781 0.220 -2.213 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -6.774 1.653 -2.391 1.00 0.00 H new ATOM 0 HG LEU A 30 -4.384 1.082 -4.159 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -5.999 0.282 -5.839 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -5.992 -0.746 -4.386 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -7.308 0.425 -4.641 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -5.480 2.687 -5.670 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -6.770 2.931 -4.468 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -5.099 3.417 -4.092 1.00 0.00 H new ATOM 422 N CYS A 31 -5.473 1.792 0.660 1.00 0.00 N ATOM 423 CA CYS A 31 -6.077 2.233 1.913 1.00 0.00 C ATOM 424 C CYS A 31 -5.199 3.300 2.538 1.00 0.00 C ATOM 425 O CYS A 31 -5.683 4.256 3.143 1.00 0.00 O ATOM 426 CB CYS A 31 -6.234 1.076 2.896 1.00 0.00 C ATOM 427 SG CYS A 31 -7.962 0.701 3.334 1.00 0.00 S ATOM 0 H CYS A 31 -5.048 0.865 0.690 1.00 0.00 H new ATOM 0 HA CYS A 31 -7.068 2.630 1.693 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.778 0.184 2.467 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.682 1.310 3.807 1.00 0.00 H new ATOM 432 N ALA A 32 -3.896 3.122 2.367 1.00 0.00 N ATOM 433 CA ALA A 32 -2.917 4.056 2.890 1.00 0.00 C ATOM 434 C ALA A 32 -3.015 5.388 2.160 1.00 0.00 C ATOM 435 O ALA A 32 -3.245 6.428 2.767 1.00 0.00 O ATOM 436 CB ALA A 32 -1.523 3.465 2.761 1.00 0.00 C ATOM 0 H ALA A 32 -3.493 2.331 1.865 1.00 0.00 H new ATOM 0 HA ALA A 32 -3.120 4.236 3.946 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -0.791 4.170 3.155 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -1.469 2.533 3.324 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -1.307 3.267 1.711 1.00 0.00 H new ATOM 442 N SER A 33 -2.853 5.344 0.851 1.00 0.00 N ATOM 443 CA SER A 33 -2.940 6.546 0.036 1.00 0.00 C ATOM 444 C SER A 33 -4.328 7.169 0.155 1.00 0.00 C ATOM 445 O SER A 33 -4.532 8.328 -0.205 1.00 0.00 O ATOM 446 CB SER A 33 -2.644 6.219 -1.430 1.00 0.00 C ATOM 447 OG SER A 33 -1.342 6.643 -1.796 1.00 0.00 O ATOM 0 H SER A 33 -2.660 4.490 0.327 1.00 0.00 H new ATOM 0 HA SER A 33 -2.199 7.259 0.397 1.00 0.00 H new ATOM 0 HB2 SER A 33 -2.739 5.145 -1.592 1.00 0.00 H new ATOM 0 HB3 SER A 33 -3.381 6.705 -2.070 1.00 0.00 H new ATOM 0 HG SER A 33 -1.178 6.421 -2.736 1.00 0.00 H new ATOM 453 N ALA A 34 -5.282 6.383 0.648 1.00 0.00 N ATOM 454 CA ALA A 34 -6.655 6.850 0.799 1.00 0.00 C ATOM 455 C ALA A 34 -6.916 7.474 2.168 1.00 0.00 C ATOM 456 O ALA A 34 -7.657 8.450 2.276 1.00 0.00 O ATOM 457 CB ALA A 34 -7.627 5.707 0.550 1.00 0.00 C ATOM 0 H ALA A 34 -5.128 5.421 0.949 1.00 0.00 H new ATOM 0 HA ALA A 34 -6.810 7.633 0.056 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -8.649 6.067 0.665 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -7.489 5.326 -0.462 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -7.441 4.908 1.268 1.00 0.00 H new ATOM 463 N ARG A 35 -6.330 6.901 3.217 1.00 0.00 N ATOM 464 CA ARG A 35 -6.546 7.415 4.570 1.00 0.00 C ATOM 465 C ARG A 35 -5.342 7.191 5.483 1.00 0.00 C ATOM 466 O ARG A 35 -5.501 6.812 6.643 1.00 0.00 O ATOM 467 CB ARG A 35 -7.778 6.751 5.183 1.00 0.00 C ATOM 468 CG ARG A 35 -7.799 5.241 5.013 1.00 0.00 C ATOM 469 CD ARG A 35 -6.793 4.566 5.930 1.00 0.00 C ATOM 470 NE ARG A 35 -7.003 4.927 7.330 1.00 0.00 N ATOM 471 CZ ARG A 35 -6.059 4.840 8.262 1.00 0.00 C ATOM 472 NH1 ARG A 35 -4.848 4.406 7.944 1.00 0.00 N ATOM 473 NH2 ARG A 35 -6.325 5.190 9.513 1.00 0.00 N ATOM 0 H ARG A 35 -5.711 6.093 3.160 1.00 0.00 H new ATOM 0 HA ARG A 35 -6.695 8.491 4.484 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -7.819 6.990 6.246 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -8.674 7.173 4.727 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -8.799 4.863 5.226 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -7.577 4.987 3.977 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -6.869 3.484 5.819 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -5.783 4.847 5.630 1.00 0.00 H new ATOM 0 HE ARG A 35 -7.925 5.264 7.608 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -4.639 4.138 6.982 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -4.125 4.340 8.661 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -7.255 5.527 9.762 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -5.599 5.123 10.227 1.00 0.00 H new ATOM 487 N SER A 36 -4.142 7.428 4.967 1.00 0.00 N ATOM 488 CA SER A 36 -2.928 7.250 5.752 1.00 0.00 C ATOM 489 C SER A 36 -2.470 8.575 6.359 1.00 0.00 C ATOM 490 O SER A 36 -2.738 8.862 7.526 1.00 0.00 O ATOM 491 CB SER A 36 -1.821 6.654 4.884 1.00 0.00 C ATOM 492 OG SER A 36 -0.662 6.371 5.652 1.00 0.00 O ATOM 0 H SER A 36 -3.984 7.743 4.010 1.00 0.00 H new ATOM 0 HA SER A 36 -3.147 6.561 6.568 1.00 0.00 H new ATOM 0 HB2 SER A 36 -2.179 5.740 4.411 1.00 0.00 H new ATOM 0 HB3 SER A 36 -1.569 7.349 4.083 1.00 0.00 H new ATOM 0 HG SER A 36 -0.055 7.140 5.623 1.00 0.00 H new ATOM 498 N ASP A 37 -1.780 9.377 5.557 1.00 0.00 N ATOM 499 CA ASP A 37 -1.282 10.672 6.002 1.00 0.00 C ATOM 500 C ASP A 37 -0.631 11.413 4.842 1.00 0.00 C ATOM 501 O ASP A 37 -0.775 12.628 4.703 1.00 0.00 O ATOM 502 CB ASP A 37 -0.277 10.494 7.140 1.00 0.00 C ATOM 503 CG ASP A 37 0.538 9.223 7.001 1.00 0.00 C ATOM 504 OD1 ASP A 37 0.835 8.832 5.853 1.00 0.00 O ATOM 505 OD2 ASP A 37 0.879 8.620 8.040 1.00 0.00 O ATOM 0 H ASP A 37 -1.552 9.151 4.589 1.00 0.00 H new ATOM 0 HA ASP A 37 -2.124 11.260 6.368 1.00 0.00 H new ATOM 0 HB2 ASP A 37 0.395 11.352 7.165 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -0.809 10.479 8.091 1.00 0.00 H new ATOM 510 N THR A 38 0.078 10.664 4.006 1.00 0.00 N ATOM 511 CA THR A 38 0.749 11.228 2.844 1.00 0.00 C ATOM 512 C THR A 38 0.720 10.238 1.686 1.00 0.00 C ATOM 513 O THR A 38 0.628 9.028 1.893 1.00 0.00 O ATOM 514 CB THR A 38 2.195 11.600 3.185 1.00 0.00 C ATOM 515 OG1 THR A 38 2.491 11.287 4.534 1.00 0.00 O ATOM 516 CG2 THR A 38 2.497 13.069 2.976 1.00 0.00 C ATOM 0 H THR A 38 0.203 9.657 4.114 1.00 0.00 H new ATOM 0 HA THR A 38 0.220 12.133 2.546 1.00 0.00 H new ATOM 0 HB THR A 38 2.813 11.016 2.502 1.00 0.00 H new ATOM 0 HG1 THR A 38 3.420 11.531 4.730 1.00 0.00 H new ATOM 0 HG21 THR A 38 3.537 13.267 3.235 1.00 0.00 H new ATOM 0 HG22 THR A 38 2.327 13.330 1.931 1.00 0.00 H new ATOM 0 HG23 THR A 38 1.844 13.669 3.611 1.00 0.00 H new ATOM 524 N PRO A 39 0.793 10.742 0.448 1.00 0.00 N ATOM 525 CA PRO A 39 0.769 9.898 -0.751 1.00 0.00 C ATOM 526 C PRO A 39 2.005 9.014 -0.867 1.00 0.00 C ATOM 527 O PRO A 39 2.942 9.336 -1.598 1.00 0.00 O ATOM 528 CB PRO A 39 0.731 10.909 -1.901 1.00 0.00 C ATOM 529 CG PRO A 39 1.306 12.159 -1.328 1.00 0.00 C ATOM 530 CD PRO A 39 0.901 12.172 0.117 1.00 0.00 C ATOM 0 HA PRO A 39 -0.075 9.208 -0.741 1.00 0.00 H new ATOM 0 HB2 PRO A 39 1.314 10.560 -2.754 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -0.288 11.068 -2.255 1.00 0.00 H new ATOM 0 HG2 PRO A 39 2.391 12.172 -1.430 1.00 0.00 H new ATOM 0 HG3 PRO A 39 0.926 13.038 -1.848 1.00 0.00 H new ATOM 0 HD2 PRO A 39 1.642 12.674 0.739 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -0.045 12.692 0.266 1.00 0.00 H new ATOM 538 N ILE A 40 2.001 7.893 -0.151 1.00 0.00 N ATOM 539 CA ILE A 40 3.121 6.969 -0.188 1.00 0.00 C ATOM 540 C ILE A 40 3.424 6.566 -1.626 1.00 0.00 C ATOM 541 O ILE A 40 2.646 6.862 -2.534 1.00 0.00 O ATOM 542 CB ILE A 40 2.830 5.711 0.648 1.00 0.00 C ATOM 543 CG1 ILE A 40 1.791 4.836 -0.047 1.00 0.00 C ATOM 544 CG2 ILE A 40 2.349 6.095 2.039 1.00 0.00 C ATOM 545 CD1 ILE A 40 0.509 5.566 -0.377 1.00 0.00 C ATOM 0 H ILE A 40 1.235 7.607 0.459 1.00 0.00 H new ATOM 0 HA ILE A 40 3.987 7.476 0.238 1.00 0.00 H new ATOM 0 HB ILE A 40 3.755 5.142 0.745 1.00 0.00 H new ATOM 0 HG12 ILE A 40 2.220 4.438 -0.967 1.00 0.00 H new ATOM 0 HG13 ILE A 40 1.560 3.984 0.592 1.00 0.00 H new ATOM 0 HG21 ILE A 40 2.148 5.193 2.616 1.00 0.00 H new ATOM 0 HG22 ILE A 40 3.118 6.683 2.540 1.00 0.00 H new ATOM 0 HG23 ILE A 40 1.436 6.685 1.958 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -0.183 4.882 -0.869 1.00 0.00 H new ATOM 0 HD12 ILE A 40 0.057 5.941 0.541 1.00 0.00 H new ATOM 0 HD13 ILE A 40 0.727 6.402 -1.041 1.00 0.00 H new ATOM 557 N GLU A 41 4.554 5.901 -1.840 1.00 0.00 N ATOM 558 CA GLU A 41 4.928 5.484 -3.193 1.00 0.00 C ATOM 559 C GLU A 41 5.728 4.188 -3.187 1.00 0.00 C ATOM 560 O GLU A 41 6.928 4.197 -2.913 1.00 0.00 O ATOM 561 CB GLU A 41 5.731 6.590 -3.882 1.00 0.00 C ATOM 562 CG GLU A 41 4.861 7.629 -4.567 1.00 0.00 C ATOM 563 CD GLU A 41 5.645 8.851 -5.007 1.00 0.00 C ATOM 564 OE1 GLU A 41 5.850 9.757 -4.172 1.00 0.00 O ATOM 565 OE2 GLU A 41 6.052 8.901 -6.187 1.00 0.00 O ATOM 0 H GLU A 41 5.218 5.641 -1.111 1.00 0.00 H new ATOM 0 HA GLU A 41 4.007 5.303 -3.747 1.00 0.00 H new ATOM 0 HB2 GLU A 41 6.362 7.085 -3.143 1.00 0.00 H new ATOM 0 HB3 GLU A 41 6.396 6.140 -4.619 1.00 0.00 H new ATOM 0 HG2 GLU A 41 4.380 7.179 -5.435 1.00 0.00 H new ATOM 0 HG3 GLU A 41 4.067 7.937 -3.887 1.00 0.00 H new ATOM 572 N LEU A 42 5.057 3.077 -3.496 1.00 0.00 N ATOM 573 CA LEU A 42 5.707 1.767 -3.528 1.00 0.00 C ATOM 574 C LEU A 42 7.166 1.887 -3.930 1.00 0.00 C ATOM 575 O LEU A 42 7.542 2.777 -4.694 1.00 0.00 O ATOM 576 CB LEU A 42 4.988 0.822 -4.485 1.00 0.00 C ATOM 577 CG LEU A 42 4.416 -0.447 -3.846 1.00 0.00 C ATOM 578 CD1 LEU A 42 5.451 -1.559 -3.850 1.00 0.00 C ATOM 579 CD2 LEU A 42 3.946 -0.169 -2.426 1.00 0.00 C ATOM 0 H LEU A 42 4.064 3.059 -3.728 1.00 0.00 H new ATOM 0 HA LEU A 42 5.655 1.356 -2.520 1.00 0.00 H new ATOM 0 HB2 LEU A 42 4.174 1.366 -4.964 1.00 0.00 H new ATOM 0 HB3 LEU A 42 5.683 0.531 -5.272 1.00 0.00 H new ATOM 0 HG LEU A 42 3.558 -0.768 -4.437 1.00 0.00 H new ATOM 0 HD11 LEU A 42 5.027 -2.453 -3.392 1.00 0.00 H new ATOM 0 HD12 LEU A 42 5.743 -1.781 -4.877 1.00 0.00 H new ATOM 0 HD13 LEU A 42 6.327 -1.243 -3.284 1.00 0.00 H new ATOM 0 HD21 LEU A 42 3.543 -1.083 -1.990 1.00 0.00 H new ATOM 0 HD22 LEU A 42 4.787 0.179 -1.826 1.00 0.00 H new ATOM 0 HD23 LEU A 42 3.171 0.597 -2.443 1.00 0.00 H new ATOM 591 N VAL A 43 7.984 0.989 -3.407 1.00 0.00 N ATOM 592 CA VAL A 43 9.411 0.999 -3.707 1.00 0.00 C ATOM 593 C VAL A 43 9.990 -0.409 -3.779 1.00 0.00 C ATOM 594 O VAL A 43 10.856 -0.689 -4.608 1.00 0.00 O ATOM 595 CB VAL A 43 10.194 1.809 -2.659 1.00 0.00 C ATOM 596 CG1 VAL A 43 11.554 2.216 -3.202 1.00 0.00 C ATOM 597 CG2 VAL A 43 9.399 3.030 -2.229 1.00 0.00 C ATOM 0 H VAL A 43 7.689 0.245 -2.775 1.00 0.00 H new ATOM 0 HA VAL A 43 9.516 1.470 -4.685 1.00 0.00 H new ATOM 0 HB VAL A 43 10.353 1.178 -1.785 1.00 0.00 H new ATOM 0 HG11 VAL A 43 12.092 2.788 -2.446 1.00 0.00 H new ATOM 0 HG12 VAL A 43 12.126 1.324 -3.457 1.00 0.00 H new ATOM 0 HG13 VAL A 43 11.421 2.829 -4.094 1.00 0.00 H new ATOM 0 HG21 VAL A 43 9.967 3.592 -1.488 1.00 0.00 H new ATOM 0 HG22 VAL A 43 9.208 3.663 -3.095 1.00 0.00 H new ATOM 0 HG23 VAL A 43 8.451 2.713 -1.795 1.00 0.00 H new ATOM 607 N HIS A 44 9.511 -1.293 -2.913 1.00 0.00 N ATOM 608 CA HIS A 44 9.991 -2.666 -2.892 1.00 0.00 C ATOM 609 C HIS A 44 8.893 -3.616 -2.446 1.00 0.00 C ATOM 610 O HIS A 44 8.361 -3.488 -1.347 1.00 0.00 O ATOM 611 CB HIS A 44 11.210 -2.806 -1.977 1.00 0.00 C ATOM 612 CG HIS A 44 11.545 -1.559 -1.223 1.00 0.00 C ATOM 613 ND1 HIS A 44 12.215 -0.490 -1.783 1.00 0.00 N ATOM 614 CD2 HIS A 44 11.294 -1.213 0.059 1.00 0.00 C ATOM 615 CE1 HIS A 44 12.361 0.459 -0.876 1.00 0.00 C ATOM 616 NE2 HIS A 44 11.811 0.046 0.250 1.00 0.00 N ATOM 0 H HIS A 44 8.793 -1.084 -2.219 1.00 0.00 H new ATOM 0 HA HIS A 44 10.288 -2.929 -3.907 1.00 0.00 H new ATOM 0 HB2 HIS A 44 11.028 -3.612 -1.266 1.00 0.00 H new ATOM 0 HB3 HIS A 44 12.071 -3.099 -2.577 1.00 0.00 H new ATOM 0 HD2 HIS A 44 10.782 -1.814 0.796 1.00 0.00 H new ATOM 0 HE1 HIS A 44 12.848 1.411 -1.030 1.00 0.00 H new ATOM 0 HE2 HIS A 44 11.775 0.575 1.121 1.00 0.00 H new ATOM 625 N LYS A 45 8.556 -4.563 -3.312 1.00 0.00 N ATOM 626 CA LYS A 45 7.512 -5.542 -3.022 1.00 0.00 C ATOM 627 C LYS A 45 7.960 -6.527 -1.943 1.00 0.00 C ATOM 628 O LYS A 45 8.131 -7.717 -2.206 1.00 0.00 O ATOM 629 CB LYS A 45 7.137 -6.302 -4.296 1.00 0.00 C ATOM 630 CG LYS A 45 6.478 -5.431 -5.353 1.00 0.00 C ATOM 631 CD LYS A 45 5.624 -6.257 -6.302 1.00 0.00 C ATOM 632 CE LYS A 45 4.529 -5.419 -6.943 1.00 0.00 C ATOM 633 NZ LYS A 45 5.000 -4.743 -8.183 1.00 0.00 N ATOM 0 H LYS A 45 8.993 -4.675 -4.227 1.00 0.00 H new ATOM 0 HA LYS A 45 6.640 -5.004 -2.650 1.00 0.00 H new ATOM 0 HB2 LYS A 45 8.035 -6.753 -4.717 1.00 0.00 H new ATOM 0 HB3 LYS A 45 6.462 -7.118 -4.037 1.00 0.00 H new ATOM 0 HG2 LYS A 45 5.859 -4.675 -4.869 1.00 0.00 H new ATOM 0 HG3 LYS A 45 7.244 -4.901 -5.919 1.00 0.00 H new ATOM 0 HD2 LYS A 45 6.255 -6.688 -7.079 1.00 0.00 H new ATOM 0 HD3 LYS A 45 5.175 -7.089 -5.758 1.00 0.00 H new ATOM 0 HE2 LYS A 45 3.676 -6.055 -7.178 1.00 0.00 H new ATOM 0 HE3 LYS A 45 4.181 -4.670 -6.231 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 4.224 -4.182 -8.589 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 5.798 -4.116 -7.955 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 5.308 -5.458 -8.873 1.00 0.00 H new ATOM 647 N GLY A 46 8.146 -6.022 -0.727 1.00 0.00 N ATOM 648 CA GLY A 46 8.567 -6.859 0.375 1.00 0.00 C ATOM 649 C GLY A 46 8.718 -6.060 1.650 1.00 0.00 C ATOM 650 O GLY A 46 8.170 -4.963 1.765 1.00 0.00 O ATOM 0 H GLY A 46 8.011 -5.040 -0.487 1.00 0.00 H new ATOM 0 HA2 GLY A 46 7.839 -7.656 0.527 1.00 0.00 H new ATOM 0 HA3 GLY A 46 9.515 -7.337 0.129 1.00 0.00 H new ATOM 654 N ARG A 47 9.463 -6.593 2.605 1.00 0.00 N ATOM 655 CA ARG A 47 9.677 -5.896 3.864 1.00 0.00 C ATOM 656 C ARG A 47 10.910 -5.011 3.778 1.00 0.00 C ATOM 657 O ARG A 47 11.819 -5.112 4.601 1.00 0.00 O ATOM 658 CB ARG A 47 9.820 -6.888 5.021 1.00 0.00 C ATOM 659 CG ARG A 47 8.871 -8.072 4.936 1.00 0.00 C ATOM 660 CD ARG A 47 9.000 -8.973 6.155 1.00 0.00 C ATOM 661 NE ARG A 47 9.206 -10.372 5.787 1.00 0.00 N ATOM 662 CZ ARG A 47 8.235 -11.283 5.738 1.00 0.00 C ATOM 663 NH1 ARG A 47 6.978 -10.946 6.004 1.00 0.00 N ATOM 664 NH2 ARG A 47 8.521 -12.537 5.413 1.00 0.00 N ATOM 0 H ARG A 47 9.927 -7.499 2.534 1.00 0.00 H new ATOM 0 HA ARG A 47 8.806 -5.269 4.055 1.00 0.00 H new ATOM 0 HB2 ARG A 47 10.845 -7.257 5.046 1.00 0.00 H new ATOM 0 HB3 ARG A 47 9.648 -6.363 5.961 1.00 0.00 H new ATOM 0 HG2 ARG A 47 7.845 -7.713 4.853 1.00 0.00 H new ATOM 0 HG3 ARG A 47 9.082 -8.646 4.033 1.00 0.00 H new ATOM 0 HD2 ARG A 47 9.834 -8.634 6.769 1.00 0.00 H new ATOM 0 HD3 ARG A 47 8.100 -8.888 6.765 1.00 0.00 H new ATOM 0 HE ARG A 47 10.153 -10.670 5.553 1.00 0.00 H new ATOM 0 HH11 ARG A 47 6.749 -9.983 6.248 1.00 0.00 H new ATOM 0 HH12 ARG A 47 6.242 -11.651 5.964 1.00 0.00 H new ATOM 0 HH21 ARG A 47 9.483 -12.802 5.201 1.00 0.00 H new ATOM 0 HH22 ARG A 47 7.779 -13.236 5.375 1.00 0.00 H new ATOM 678 N CYS A 48 10.924 -4.132 2.784 1.00 0.00 N ATOM 679 CA CYS A 48 12.037 -3.216 2.600 1.00 0.00 C ATOM 680 C CYS A 48 13.374 -3.923 2.796 1.00 0.00 C ATOM 681 O CYS A 48 14.100 -3.560 3.745 1.00 0.00 O ATOM 682 CB CYS A 48 11.902 -2.063 3.586 1.00 0.00 C ATOM 683 SG CYS A 48 10.831 -0.706 3.019 1.00 0.00 S ATOM 684 OXT CYS A 48 13.685 -4.830 1.997 1.00 0.00 O ATOM 0 H CYS A 48 10.178 -4.036 2.095 1.00 0.00 H new ATOM 0 HA CYS A 48 12.012 -2.835 1.579 1.00 0.00 H new ATOM 0 HB2 CYS A 48 11.509 -2.450 4.526 1.00 0.00 H new ATOM 0 HB3 CYS A 48 12.894 -1.663 3.795 1.00 0.00 H new