USER MOD reduce.3.24.130724 H: found=0, std=0, add=278, rem=0, adj=9 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 9 HIS : no HD1:sc= -0.582 K(o=-0.64,f=-3.9) USER MOD Set 1.2: A 12 GLN : amide:sc= -0.0576 K(o=-0.64,f=-1.6) USER MOD Single : A 4 ASN :FLIP amide:sc= -0.0627 F(o=-1.8,f=-0.063) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ -159:sc= -0.0663 (180deg=-0.379) USER MOD Single : A 10 SER OG : rot 40:sc= 0.208 USER MOD Single : A 15 LYS NZ :NH3+ 167:sc= -0.0511 (180deg=-0.289) USER MOD Single : A 18 LYS NZ :NH3+ 179:sc= 0.311 (180deg=0.309) USER MOD Single : A 19 LYS NZ :NH3+ -130:sc= -0.41 (180deg=-2.17!) USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0658) USER MOD Single : A 29 ASN : amide:sc= -0.455 X(o=-0.46,f=-0.1) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 143:sc= 0.00798 (180deg=-0.33) USER MOD ----------------------------------------------------------------- ATOM 19 N GLY A 2 -2.568 -5.416 -4.845 1.00 0.00 N ATOM 20 CA GLY A 2 -1.288 -4.873 -4.448 1.00 0.00 C ATOM 21 C GLY A 2 -0.800 -3.837 -5.434 1.00 0.00 C ATOM 22 O GLY A 2 -1.187 -3.856 -6.604 1.00 0.00 O ATOM 0 HA2 GLY A 2 -1.372 -4.424 -3.458 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.557 -5.678 -4.372 1.00 0.00 H new ATOM 26 N ILE A 3 0.054 -2.940 -4.980 1.00 0.00 N ATOM 27 CA ILE A 3 0.526 -1.852 -5.814 1.00 0.00 C ATOM 28 C ILE A 3 2.021 -1.980 -6.072 1.00 0.00 C ATOM 29 O ILE A 3 2.727 -2.699 -5.363 1.00 0.00 O ATOM 30 CB ILE A 3 0.218 -0.485 -5.168 1.00 0.00 C ATOM 31 CG1 ILE A 3 0.713 -0.452 -3.721 1.00 0.00 C ATOM 32 CG2 ILE A 3 -1.275 -0.196 -5.230 1.00 0.00 C ATOM 33 CD1 ILE A 3 0.397 0.838 -2.998 1.00 0.00 C ATOM 0 H ILE A 3 0.436 -2.944 -4.034 1.00 0.00 H new ATOM 0 HA ILE A 3 -0.001 -1.911 -6.766 1.00 0.00 H new ATOM 0 HB ILE A 3 0.744 0.289 -5.727 1.00 0.00 H new ATOM 0 HG12 ILE A 3 0.266 -1.283 -3.175 1.00 0.00 H new ATOM 0 HG13 ILE A 3 1.792 -0.608 -3.712 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -1.478 0.771 -4.771 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -1.599 -0.179 -6.270 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -1.819 -0.973 -4.693 1.00 0.00 H new ATOM 0 HD11 ILE A 3 0.779 0.787 -1.978 1.00 0.00 H new ATOM 0 HD12 ILE A 3 0.867 1.672 -3.520 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -0.683 0.987 -2.974 1.00 0.00 H new ATOM 45 N ASN A 4 2.494 -1.277 -7.091 1.00 0.00 N ATOM 46 CA ASN A 4 3.892 -1.377 -7.523 1.00 0.00 C ATOM 47 C ASN A 4 4.810 -0.508 -6.663 1.00 0.00 C ATOM 48 O ASN A 4 5.919 -0.165 -7.071 1.00 0.00 O ATOM 49 CB ASN A 4 4.041 -0.989 -9.006 1.00 0.00 C ATOM 50 CG ASN A 4 4.018 0.517 -9.266 1.00 0.00 C ATOM 51 OD1 ASN A 4 3.229 1.264 -8.505 1.00 0.00 O flip ATOM 52 ND2 ASN A 4 4.701 1.005 -10.166 1.00 0.00 N flip ATOM 0 H ASN A 4 1.932 -0.627 -7.640 1.00 0.00 H new ATOM 0 HA ASN A 4 4.192 -2.418 -7.399 1.00 0.00 H new ATOM 0 HB2 ASN A 4 4.978 -1.397 -9.384 1.00 0.00 H new ATOM 0 HB3 ASN A 4 3.237 -1.457 -9.575 1.00 0.00 H new ATOM 0 HD21 ASN A 4 5.299 0.405 -10.735 1.00 0.00 H new ATOM 0 HD22 ASN A 4 4.670 2.009 -10.343 1.00 0.00 H new ATOM 59 N VAL A 5 4.347 -0.166 -5.474 1.00 0.00 N ATOM 60 CA VAL A 5 5.115 0.670 -4.567 1.00 0.00 C ATOM 61 C VAL A 5 6.042 -0.191 -3.726 1.00 0.00 C ATOM 62 O VAL A 5 5.634 -1.227 -3.210 1.00 0.00 O ATOM 63 CB VAL A 5 4.192 1.492 -3.643 1.00 0.00 C ATOM 64 CG1 VAL A 5 5.001 2.377 -2.706 1.00 0.00 C ATOM 65 CG2 VAL A 5 3.227 2.329 -4.466 1.00 0.00 C ATOM 0 H VAL A 5 3.438 -0.456 -5.112 1.00 0.00 H new ATOM 0 HA VAL A 5 5.703 1.364 -5.168 1.00 0.00 H new ATOM 0 HB VAL A 5 3.617 0.795 -3.033 1.00 0.00 H new ATOM 0 HG11 VAL A 5 4.324 2.944 -2.067 1.00 0.00 H new ATOM 0 HG12 VAL A 5 5.649 1.756 -2.088 1.00 0.00 H new ATOM 0 HG13 VAL A 5 5.610 3.066 -3.291 1.00 0.00 H new ATOM 0 HG21 VAL A 5 2.583 2.903 -3.799 1.00 0.00 H new ATOM 0 HG22 VAL A 5 3.789 3.011 -5.103 1.00 0.00 H new ATOM 0 HG23 VAL A 5 2.615 1.674 -5.087 1.00 0.00 H new ATOM 75 N LYS A 6 7.293 0.225 -3.616 1.00 0.00 N ATOM 76 CA LYS A 6 8.252 -0.487 -2.793 1.00 0.00 C ATOM 77 C LYS A 6 7.978 -0.221 -1.320 1.00 0.00 C ATOM 78 O LYS A 6 7.723 0.919 -0.917 1.00 0.00 O ATOM 79 CB LYS A 6 9.683 -0.071 -3.141 1.00 0.00 C ATOM 80 CG LYS A 6 10.082 -0.384 -4.573 1.00 0.00 C ATOM 81 CD LYS A 6 11.503 0.071 -4.870 1.00 0.00 C ATOM 82 CE LYS A 6 12.528 -0.693 -4.045 1.00 0.00 C ATOM 83 NZ LYS A 6 13.913 -0.221 -4.303 1.00 0.00 N ATOM 0 H LYS A 6 7.666 1.050 -4.086 1.00 0.00 H new ATOM 0 HA LYS A 6 8.145 -1.554 -2.990 1.00 0.00 H new ATOM 0 HB2 LYS A 6 9.792 1.000 -2.969 1.00 0.00 H new ATOM 0 HB3 LYS A 6 10.373 -0.574 -2.463 1.00 0.00 H new ATOM 0 HG2 LYS A 6 9.998 -1.457 -4.749 1.00 0.00 H new ATOM 0 HG3 LYS A 6 9.391 0.106 -5.259 1.00 0.00 H new ATOM 0 HD2 LYS A 6 11.714 -0.068 -5.930 1.00 0.00 H new ATOM 0 HD3 LYS A 6 11.593 1.138 -4.664 1.00 0.00 H new ATOM 0 HE2 LYS A 6 12.298 -0.580 -2.986 1.00 0.00 H new ATOM 0 HE3 LYS A 6 12.459 -1.756 -4.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 14.580 -0.767 -3.721 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 14.143 -0.352 -5.309 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 13.987 0.787 -4.060 1.00 0.00 H new ATOM 97 N CYS A 7 8.007 -1.281 -0.531 1.00 0.00 N ATOM 98 CA CYS A 7 7.821 -1.177 0.908 1.00 0.00 C ATOM 99 C CYS A 7 9.006 -0.458 1.548 1.00 0.00 C ATOM 100 O CYS A 7 10.082 -1.044 1.712 1.00 0.00 O ATOM 101 CB CYS A 7 7.670 -2.566 1.534 1.00 0.00 C ATOM 102 SG CYS A 7 7.909 -2.591 3.344 1.00 0.00 S ATOM 0 H CYS A 7 8.159 -2.232 -0.866 1.00 0.00 H new ATOM 0 HA CYS A 7 6.912 -0.604 1.090 1.00 0.00 H new ATOM 0 HB2 CYS A 7 6.677 -2.952 1.303 1.00 0.00 H new ATOM 0 HB3 CYS A 7 8.390 -3.242 1.073 1.00 0.00 H new ATOM 107 N LYS A 8 8.837 0.816 1.872 1.00 0.00 N ATOM 108 CA LYS A 8 9.854 1.540 2.598 1.00 0.00 C ATOM 109 C LYS A 8 9.587 1.433 4.091 1.00 0.00 C ATOM 110 O LYS A 8 10.485 1.122 4.871 1.00 0.00 O ATOM 111 CB LYS A 8 9.889 3.002 2.151 1.00 0.00 C ATOM 112 CG LYS A 8 10.316 3.177 0.702 1.00 0.00 C ATOM 113 CD LYS A 8 10.233 4.629 0.265 1.00 0.00 C ATOM 114 CE LYS A 8 10.950 4.861 -1.054 1.00 0.00 C ATOM 115 NZ LYS A 8 12.418 4.648 -0.932 1.00 0.00 N ATOM 0 H LYS A 8 8.007 1.362 1.642 1.00 0.00 H new ATOM 0 HA LYS A 8 10.829 1.103 2.385 1.00 0.00 H new ATOM 0 HB2 LYS A 8 8.900 3.440 2.287 1.00 0.00 H new ATOM 0 HB3 LYS A 8 10.574 3.555 2.794 1.00 0.00 H new ATOM 0 HG2 LYS A 8 11.337 2.817 0.577 1.00 0.00 H new ATOM 0 HG3 LYS A 8 9.682 2.566 0.059 1.00 0.00 H new ATOM 0 HD2 LYS A 8 9.187 4.920 0.167 1.00 0.00 H new ATOM 0 HD3 LYS A 8 10.670 5.266 1.034 1.00 0.00 H new ATOM 0 HE2 LYS A 8 10.547 4.187 -1.810 1.00 0.00 H new ATOM 0 HE3 LYS A 8 10.758 5.877 -1.398 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 12.906 5.140 -1.707 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 12.749 5.024 -0.021 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 12.627 3.630 -0.983 1.00 0.00 H new ATOM 129 N HIS A 9 8.335 1.676 4.475 1.00 0.00 N ATOM 130 CA HIS A 9 7.930 1.649 5.879 1.00 0.00 C ATOM 131 C HIS A 9 6.483 1.203 5.964 1.00 0.00 C ATOM 132 O HIS A 9 5.633 1.696 5.217 1.00 0.00 O ATOM 133 CB HIS A 9 8.078 3.036 6.528 1.00 0.00 C ATOM 134 CG HIS A 9 9.418 3.654 6.303 1.00 0.00 C ATOM 135 ND1 HIS A 9 9.681 4.470 5.227 1.00 0.00 N ATOM 136 CD2 HIS A 9 10.590 3.509 6.961 1.00 0.00 C ATOM 137 CE1 HIS A 9 10.955 4.787 5.219 1.00 0.00 C ATOM 138 NE2 HIS A 9 11.534 4.222 6.263 1.00 0.00 N ATOM 0 H HIS A 9 7.578 1.895 3.827 1.00 0.00 H new ATOM 0 HA HIS A 9 8.575 0.953 6.415 1.00 0.00 H new ATOM 0 HB2 HIS A 9 7.309 3.699 6.131 1.00 0.00 H new ATOM 0 HB3 HIS A 9 7.902 2.948 7.600 1.00 0.00 H new ATOM 0 HD2 HIS A 9 10.753 2.940 7.864 1.00 0.00 H new ATOM 0 HE1 HIS A 9 11.447 5.406 4.483 1.00 0.00 H new ATOM 0 HE2 HIS A 9 12.520 4.302 6.510 1.00 0.00 H new ATOM 147 N SER A 10 6.206 0.271 6.854 1.00 0.00 N ATOM 148 CA SER A 10 4.867 -0.264 7.001 1.00 0.00 C ATOM 149 C SER A 10 3.942 0.774 7.631 1.00 0.00 C ATOM 150 O SER A 10 4.125 1.173 8.780 1.00 0.00 O ATOM 151 CB SER A 10 4.916 -1.544 7.830 1.00 0.00 C ATOM 152 OG SER A 10 5.592 -1.331 9.061 1.00 0.00 O ATOM 0 H SER A 10 6.894 -0.133 7.489 1.00 0.00 H new ATOM 0 HA SER A 10 4.464 -0.506 6.017 1.00 0.00 H new ATOM 0 HB2 SER A 10 3.902 -1.894 8.024 1.00 0.00 H new ATOM 0 HB3 SER A 10 5.421 -2.328 7.265 1.00 0.00 H new ATOM 0 HG SER A 10 5.337 -0.458 9.427 1.00 0.00 H new ATOM 158 N GLY A 11 2.962 1.216 6.859 1.00 0.00 N ATOM 159 CA GLY A 11 2.086 2.277 7.306 1.00 0.00 C ATOM 160 C GLY A 11 2.277 3.536 6.489 1.00 0.00 C ATOM 161 O GLY A 11 1.351 4.329 6.324 1.00 0.00 O ATOM 0 H GLY A 11 2.757 0.857 5.927 1.00 0.00 H new ATOM 0 HA2 GLY A 11 1.049 1.949 7.233 1.00 0.00 H new ATOM 0 HA3 GLY A 11 2.280 2.491 8.357 1.00 0.00 H new ATOM 165 N GLN A 12 3.481 3.703 5.949 1.00 0.00 N ATOM 166 CA GLN A 12 3.799 4.862 5.124 1.00 0.00 C ATOM 167 C GLN A 12 3.127 4.737 3.763 1.00 0.00 C ATOM 168 O GLN A 12 2.877 5.729 3.078 1.00 0.00 O ATOM 169 CB GLN A 12 5.314 4.992 4.941 1.00 0.00 C ATOM 170 CG GLN A 12 5.732 6.273 4.241 1.00 0.00 C ATOM 171 CD GLN A 12 7.216 6.322 3.951 1.00 0.00 C ATOM 172 OE1 GLN A 12 8.009 6.768 4.777 1.00 0.00 O ATOM 173 NE2 GLN A 12 7.607 5.862 2.775 1.00 0.00 N ATOM 0 H GLN A 12 4.254 3.048 6.069 1.00 0.00 H new ATOM 0 HA GLN A 12 3.427 5.754 5.628 1.00 0.00 H new ATOM 0 HB2 GLN A 12 5.795 4.948 5.918 1.00 0.00 H new ATOM 0 HB3 GLN A 12 5.677 4.139 4.368 1.00 0.00 H new ATOM 0 HG2 GLN A 12 5.180 6.368 3.306 1.00 0.00 H new ATOM 0 HG3 GLN A 12 5.459 7.127 4.861 1.00 0.00 H new ATOM 0 HE21 GLN A 12 6.919 5.499 2.115 1.00 0.00 H new ATOM 0 HE22 GLN A 12 8.597 5.870 2.528 1.00 0.00 H new ATOM 182 N CYS A 13 2.801 3.507 3.397 1.00 0.00 N ATOM 183 CA CYS A 13 2.238 3.226 2.087 1.00 0.00 C ATOM 184 C CYS A 13 0.742 3.534 2.064 1.00 0.00 C ATOM 185 O CYS A 13 0.049 3.249 1.095 1.00 0.00 O ATOM 186 CB CYS A 13 2.495 1.769 1.707 1.00 0.00 C ATOM 187 SG CYS A 13 2.123 1.377 -0.028 1.00 0.00 S ATOM 0 H CYS A 13 2.917 2.686 3.991 1.00 0.00 H new ATOM 0 HA CYS A 13 2.725 3.869 1.354 1.00 0.00 H new ATOM 0 HB2 CYS A 13 3.540 1.532 1.906 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.895 1.126 2.350 1.00 0.00 H new ATOM 192 N LEU A 14 0.254 4.148 3.132 1.00 0.00 N ATOM 193 CA LEU A 14 -1.146 4.537 3.218 1.00 0.00 C ATOM 194 C LEU A 14 -1.448 5.683 2.259 1.00 0.00 C ATOM 195 O LEU A 14 -2.575 5.835 1.781 1.00 0.00 O ATOM 196 CB LEU A 14 -1.490 4.945 4.648 1.00 0.00 C ATOM 197 CG LEU A 14 -2.241 3.894 5.471 1.00 0.00 C ATOM 198 CD1 LEU A 14 -3.601 3.642 4.858 1.00 0.00 C ATOM 199 CD2 LEU A 14 -1.451 2.596 5.559 1.00 0.00 C ATOM 0 H LEU A 14 0.809 4.388 3.953 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.759 3.681 2.935 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.565 5.196 5.168 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -2.093 5.853 4.613 1.00 0.00 H new ATOM 0 HG LEU A 14 -2.367 4.276 6.484 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -4.132 2.894 5.446 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -4.173 4.570 4.849 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -3.479 3.281 3.837 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -2.009 1.869 6.149 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -1.288 2.201 4.556 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.489 2.787 6.035 1.00 0.00 H new ATOM 211 N LYS A 15 -0.434 6.488 1.984 1.00 0.00 N ATOM 212 CA LYS A 15 -0.575 7.609 1.064 1.00 0.00 C ATOM 213 C LYS A 15 -0.800 7.126 -0.379 1.00 0.00 C ATOM 214 O LYS A 15 -1.811 7.469 -0.987 1.00 0.00 O ATOM 215 CB LYS A 15 0.644 8.535 1.142 1.00 0.00 C ATOM 216 CG LYS A 15 0.951 9.036 2.544 1.00 0.00 C ATOM 217 CD LYS A 15 -0.189 9.864 3.111 1.00 0.00 C ATOM 218 CE LYS A 15 0.135 10.385 4.502 1.00 0.00 C ATOM 219 NZ LYS A 15 1.349 11.245 4.509 1.00 0.00 N ATOM 0 H LYS A 15 0.498 6.387 2.385 1.00 0.00 H new ATOM 0 HA LYS A 15 -1.456 8.175 1.366 1.00 0.00 H new ATOM 0 HB2 LYS A 15 1.515 8.005 0.758 1.00 0.00 H new ATOM 0 HB3 LYS A 15 0.479 9.392 0.489 1.00 0.00 H new ATOM 0 HG2 LYS A 15 1.144 8.186 3.199 1.00 0.00 H new ATOM 0 HG3 LYS A 15 1.861 9.636 2.524 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -0.395 10.703 2.447 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -1.095 9.259 3.150 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -0.714 10.954 4.882 1.00 0.00 H new ATOM 0 HE3 LYS A 15 0.284 9.543 5.178 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 1.410 11.752 5.415 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 2.195 10.653 4.386 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 1.292 11.932 3.731 1.00 0.00 H new ATOM 233 N PRO A 16 0.111 6.308 -0.956 1.00 0.00 N ATOM 234 CA PRO A 16 -0.058 5.816 -2.329 1.00 0.00 C ATOM 235 C PRO A 16 -1.180 4.786 -2.455 1.00 0.00 C ATOM 236 O PRO A 16 -1.686 4.532 -3.548 1.00 0.00 O ATOM 237 CB PRO A 16 1.290 5.169 -2.646 1.00 0.00 C ATOM 238 CG PRO A 16 1.834 4.765 -1.325 1.00 0.00 C ATOM 239 CD PRO A 16 1.368 5.812 -0.354 1.00 0.00 C ATOM 0 HA PRO A 16 -0.335 6.620 -3.010 1.00 0.00 H new ATOM 0 HB2 PRO A 16 1.171 4.309 -3.305 1.00 0.00 H new ATOM 0 HB3 PRO A 16 1.956 5.868 -3.151 1.00 0.00 H new ATOM 0 HG2 PRO A 16 1.473 3.777 -1.039 1.00 0.00 H new ATOM 0 HG3 PRO A 16 2.922 4.711 -1.350 1.00 0.00 H new ATOM 0 HD2 PRO A 16 1.200 5.393 0.638 1.00 0.00 H new ATOM 0 HD3 PRO A 16 2.102 6.610 -0.242 1.00 0.00 H new ATOM 247 N CYS A 17 -1.577 4.201 -1.337 1.00 0.00 N ATOM 248 CA CYS A 17 -2.592 3.158 -1.353 1.00 0.00 C ATOM 249 C CYS A 17 -3.996 3.750 -1.457 1.00 0.00 C ATOM 250 O CYS A 17 -4.865 3.188 -2.128 1.00 0.00 O ATOM 251 CB CYS A 17 -2.479 2.289 -0.106 1.00 0.00 C ATOM 252 SG CYS A 17 -3.536 0.814 -0.138 1.00 0.00 S ATOM 0 H CYS A 17 -1.215 4.428 -0.411 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.421 2.540 -2.234 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.441 1.978 0.015 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.736 2.889 0.767 1.00 0.00 H new ATOM 257 N LYS A 18 -4.222 4.892 -0.815 1.00 0.00 N ATOM 258 CA LYS A 18 -5.541 5.509 -0.836 1.00 0.00 C ATOM 259 C LYS A 18 -5.883 6.041 -2.227 1.00 0.00 C ATOM 260 O LYS A 18 -7.053 6.144 -2.584 1.00 0.00 O ATOM 261 CB LYS A 18 -5.646 6.634 0.196 1.00 0.00 C ATOM 262 CG LYS A 18 -4.644 7.756 -0.005 1.00 0.00 C ATOM 263 CD LYS A 18 -5.054 9.018 0.740 1.00 0.00 C ATOM 264 CE LYS A 18 -5.241 8.770 2.231 1.00 0.00 C ATOM 265 NZ LYS A 18 -3.971 8.396 2.907 1.00 0.00 N ATOM 0 H LYS A 18 -3.519 5.402 -0.281 1.00 0.00 H new ATOM 0 HA LYS A 18 -6.262 4.734 -0.576 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -6.653 7.050 0.162 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -5.508 6.213 1.192 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -3.662 7.433 0.340 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.552 7.975 -1.069 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -4.296 9.787 0.594 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -5.983 9.402 0.318 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -5.647 9.667 2.698 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -5.974 7.976 2.375 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -4.147 8.254 3.922 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -3.604 7.516 2.493 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -3.273 9.156 2.779 1.00 0.00 H new ATOM 279 N LYS A 19 -4.861 6.353 -3.022 1.00 0.00 N ATOM 280 CA LYS A 19 -5.086 6.859 -4.375 1.00 0.00 C ATOM 281 C LYS A 19 -5.320 5.689 -5.310 1.00 0.00 C ATOM 282 O LYS A 19 -5.847 5.832 -6.416 1.00 0.00 O ATOM 283 CB LYS A 19 -3.900 7.697 -4.855 1.00 0.00 C ATOM 284 CG LYS A 19 -2.664 6.891 -5.222 1.00 0.00 C ATOM 285 CD LYS A 19 -1.598 7.736 -5.916 1.00 0.00 C ATOM 286 CE LYS A 19 -0.983 8.789 -4.999 1.00 0.00 C ATOM 287 NZ LYS A 19 -1.820 10.015 -4.880 1.00 0.00 N ATOM 0 H LYS A 19 -3.880 6.266 -2.757 1.00 0.00 H new ATOM 0 HA LYS A 19 -5.964 7.505 -4.369 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -4.210 8.278 -5.724 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -3.635 8.409 -4.073 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -2.242 6.449 -4.320 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -2.952 6.068 -5.875 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -0.810 7.082 -6.289 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -2.040 8.229 -6.782 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -0.835 8.359 -4.008 1.00 0.00 H new ATOM 0 HE3 LYS A 19 0.002 9.063 -5.378 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -1.231 10.855 -5.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -2.586 9.982 -5.583 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -2.228 10.065 -3.925 1.00 0.00 H new ATOM 301 N ALA A 20 -4.918 4.526 -4.836 1.00 0.00 N ATOM 302 CA ALA A 20 -5.135 3.278 -5.545 1.00 0.00 C ATOM 303 C ALA A 20 -6.576 2.817 -5.365 1.00 0.00 C ATOM 304 O ALA A 20 -7.024 1.870 -6.007 1.00 0.00 O ATOM 305 CB ALA A 20 -4.176 2.214 -5.037 1.00 0.00 C ATOM 0 H ALA A 20 -4.431 4.419 -3.946 1.00 0.00 H new ATOM 0 HA ALA A 20 -4.948 3.439 -6.607 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -4.348 1.282 -5.576 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -3.149 2.543 -5.198 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -4.342 2.053 -3.972 1.00 0.00 H new ATOM 311 N GLY A 21 -7.294 3.504 -4.484 1.00 0.00 N ATOM 312 CA GLY A 21 -8.674 3.164 -4.218 1.00 0.00 C ATOM 313 C GLY A 21 -8.802 2.103 -3.149 1.00 0.00 C ATOM 314 O GLY A 21 -9.904 1.637 -2.851 1.00 0.00 O ATOM 0 H GLY A 21 -6.939 4.295 -3.947 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -9.214 4.058 -3.907 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -9.144 2.811 -5.136 1.00 0.00 H new ATOM 318 N MET A 22 -7.678 1.728 -2.555 1.00 0.00 N ATOM 319 CA MET A 22 -7.672 0.666 -1.564 1.00 0.00 C ATOM 320 C MET A 22 -7.771 1.235 -0.161 1.00 0.00 C ATOM 321 O MET A 22 -7.800 2.453 0.022 1.00 0.00 O ATOM 322 CB MET A 22 -6.427 -0.208 -1.699 1.00 0.00 C ATOM 323 CG MET A 22 -6.273 -0.821 -3.077 1.00 0.00 C ATOM 324 SD MET A 22 -7.720 -1.778 -3.571 1.00 0.00 S ATOM 325 CE MET A 22 -7.319 -2.130 -5.280 1.00 0.00 C ATOM 0 H MET A 22 -6.764 2.142 -2.742 1.00 0.00 H new ATOM 0 HA MET A 22 -8.546 0.040 -1.745 1.00 0.00 H new ATOM 0 HB2 MET A 22 -5.545 0.391 -1.474 1.00 0.00 H new ATOM 0 HB3 MET A 22 -6.468 -1.005 -0.957 1.00 0.00 H new ATOM 0 HG2 MET A 22 -6.098 -0.030 -3.806 1.00 0.00 H new ATOM 0 HG3 MET A 22 -5.394 -1.465 -3.089 1.00 0.00 H new ATOM 0 HE1 MET A 22 -8.120 -2.718 -5.728 1.00 0.00 H new ATOM 0 HE2 MET A 22 -7.206 -1.194 -5.827 1.00 0.00 H new ATOM 0 HE3 MET A 22 -6.386 -2.692 -5.327 1.00 0.00 H new ATOM 335 N ARG A 23 -7.827 0.361 0.824 1.00 0.00 N ATOM 336 CA ARG A 23 -8.056 0.787 2.194 1.00 0.00 C ATOM 337 C ARG A 23 -6.739 1.117 2.901 1.00 0.00 C ATOM 338 O ARG A 23 -6.429 2.289 3.123 1.00 0.00 O ATOM 339 CB ARG A 23 -8.841 -0.290 2.942 1.00 0.00 C ATOM 340 CG ARG A 23 -9.474 0.197 4.229 1.00 0.00 C ATOM 341 CD ARG A 23 -10.830 -0.451 4.457 1.00 0.00 C ATOM 342 NE ARG A 23 -10.790 -1.903 4.290 1.00 0.00 N ATOM 343 CZ ARG A 23 -11.269 -2.768 5.182 1.00 0.00 C ATOM 344 NH1 ARG A 23 -11.799 -2.340 6.322 1.00 0.00 N ATOM 345 NH2 ARG A 23 -11.215 -4.066 4.927 1.00 0.00 N ATOM 0 H ARG A 23 -7.718 -0.646 0.704 1.00 0.00 H new ATOM 0 HA ARG A 23 -8.647 1.703 2.184 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -9.622 -0.677 2.288 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -8.174 -1.122 3.168 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -8.816 -0.027 5.068 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -9.588 1.280 4.194 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -11.179 -0.213 5.462 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -11.553 -0.028 3.760 1.00 0.00 H new ATOM 0 HE ARG A 23 -10.370 -2.276 3.439 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -11.842 -1.341 6.521 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -12.163 -3.011 6.999 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -10.809 -4.397 4.052 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -11.580 -4.735 5.605 1.00 0.00 H new ATOM 359 N PHE A 24 -5.963 0.095 3.249 1.00 0.00 N ATOM 360 CA PHE A 24 -4.662 0.311 3.877 1.00 0.00 C ATOM 361 C PHE A 24 -3.571 -0.335 3.042 1.00 0.00 C ATOM 362 O PHE A 24 -3.816 -1.293 2.323 1.00 0.00 O ATOM 363 CB PHE A 24 -4.589 -0.268 5.298 1.00 0.00 C ATOM 364 CG PHE A 24 -5.906 -0.651 5.894 1.00 0.00 C ATOM 365 CD1 PHE A 24 -6.434 -1.895 5.638 1.00 0.00 C ATOM 366 CD2 PHE A 24 -6.611 0.223 6.706 1.00 0.00 C ATOM 367 CE1 PHE A 24 -7.639 -2.277 6.171 1.00 0.00 C ATOM 368 CE2 PHE A 24 -7.826 -0.152 7.250 1.00 0.00 C ATOM 369 CZ PHE A 24 -8.341 -1.407 6.982 1.00 0.00 C ATOM 0 H PHE A 24 -6.209 -0.885 3.108 1.00 0.00 H new ATOM 0 HA PHE A 24 -4.521 1.390 3.939 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -3.945 -1.147 5.283 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -4.112 0.465 5.949 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -5.891 -2.583 5.007 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -6.209 1.203 6.915 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -8.038 -3.257 5.957 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -8.371 0.533 7.882 1.00 0.00 H new ATOM 0 HZ PHE A 24 -9.289 -1.706 7.405 1.00 0.00 H new ATOM 379 N GLY A 25 -2.373 0.190 3.160 1.00 0.00 N ATOM 380 CA GLY A 25 -1.234 -0.353 2.452 1.00 0.00 C ATOM 381 C GLY A 25 -0.308 -1.108 3.381 1.00 0.00 C ATOM 382 O GLY A 25 0.343 -0.511 4.245 1.00 0.00 O ATOM 0 H GLY A 25 -2.160 0.999 3.744 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -1.580 -1.019 1.662 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -0.686 0.456 1.969 1.00 0.00 H new ATOM 386 N LYS A 26 -0.274 -2.420 3.223 1.00 0.00 N ATOM 387 CA LYS A 26 0.572 -3.275 4.038 1.00 0.00 C ATOM 388 C LYS A 26 1.925 -3.449 3.368 1.00 0.00 C ATOM 389 O LYS A 26 2.047 -3.336 2.148 1.00 0.00 O ATOM 390 CB LYS A 26 -0.079 -4.647 4.215 1.00 0.00 C ATOM 391 CG LYS A 26 0.601 -5.539 5.242 1.00 0.00 C ATOM 392 CD LYS A 26 0.109 -6.974 5.145 1.00 0.00 C ATOM 393 CE LYS A 26 -1.392 -7.080 5.375 1.00 0.00 C ATOM 394 NZ LYS A 26 -1.777 -6.659 6.747 1.00 0.00 N ATOM 0 H LYS A 26 -0.829 -2.921 2.529 1.00 0.00 H new ATOM 0 HA LYS A 26 0.702 -2.808 5.014 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -1.120 -4.507 4.507 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -0.084 -5.160 3.253 1.00 0.00 H new ATOM 0 HG2 LYS A 26 1.680 -5.512 5.091 1.00 0.00 H new ATOM 0 HG3 LYS A 26 0.409 -5.154 6.244 1.00 0.00 H new ATOM 0 HD2 LYS A 26 0.354 -7.375 4.162 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.632 -7.587 5.879 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -1.915 -6.461 4.646 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -1.712 -8.108 5.208 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -2.782 -6.873 6.907 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -1.199 -7.172 7.443 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -1.620 -5.636 6.853 1.00 0.00 H new ATOM 408 N CYS A 27 2.932 -3.737 4.159 1.00 0.00 N ATOM 409 CA CYS A 27 4.258 -3.981 3.629 1.00 0.00 C ATOM 410 C CYS A 27 4.449 -5.454 3.309 1.00 0.00 C ATOM 411 O CYS A 27 4.335 -6.314 4.183 1.00 0.00 O ATOM 412 CB CYS A 27 5.330 -3.509 4.606 1.00 0.00 C ATOM 413 SG CYS A 27 6.139 -1.957 4.105 1.00 0.00 S ATOM 0 H CYS A 27 2.861 -3.809 5.174 1.00 0.00 H new ATOM 0 HA CYS A 27 4.359 -3.411 2.706 1.00 0.00 H new ATOM 0 HB2 CYS A 27 4.879 -3.373 5.589 1.00 0.00 H new ATOM 0 HB3 CYS A 27 6.086 -4.287 4.707 1.00 0.00 H new ATOM 418 N ILE A 28 4.728 -5.733 2.047 1.00 0.00 N ATOM 419 CA ILE A 28 4.986 -7.085 1.597 1.00 0.00 C ATOM 420 C ILE A 28 6.460 -7.209 1.255 1.00 0.00 C ATOM 421 O ILE A 28 7.162 -6.198 1.232 1.00 0.00 O ATOM 422 CB ILE A 28 4.088 -7.448 0.376 1.00 0.00 C ATOM 423 CG1 ILE A 28 3.362 -8.772 0.614 1.00 0.00 C ATOM 424 CG2 ILE A 28 4.880 -7.511 -0.930 1.00 0.00 C ATOM 425 CD1 ILE A 28 2.390 -8.738 1.777 1.00 0.00 C ATOM 0 H ILE A 28 4.781 -5.030 1.310 1.00 0.00 H new ATOM 0 HA ILE A 28 4.740 -7.790 2.391 1.00 0.00 H new ATOM 0 HB ILE A 28 3.354 -6.649 0.275 1.00 0.00 H new ATOM 0 HG12 ILE A 28 2.821 -9.046 -0.291 1.00 0.00 H new ATOM 0 HG13 ILE A 28 4.101 -9.553 0.793 1.00 0.00 H new ATOM 0 HG21 ILE A 28 4.209 -7.767 -1.750 1.00 0.00 H new ATOM 0 HG22 ILE A 28 5.338 -6.541 -1.125 1.00 0.00 H new ATOM 0 HG23 ILE A 28 5.658 -8.269 -0.847 1.00 0.00 H new ATOM 0 HD11 ILE A 28 1.914 -9.713 1.882 1.00 0.00 H new ATOM 0 HD12 ILE A 28 2.928 -8.496 2.694 1.00 0.00 H new ATOM 0 HD13 ILE A 28 1.628 -7.981 1.592 1.00 0.00 H new ATOM 437 N ASN A 29 6.931 -8.433 1.048 1.00 0.00 N ATOM 438 CA ASN A 29 8.289 -8.679 0.584 1.00 0.00 C ATOM 439 C ASN A 29 8.656 -7.722 -0.554 1.00 0.00 C ATOM 440 O ASN A 29 8.248 -7.893 -1.704 1.00 0.00 O ATOM 441 CB ASN A 29 8.429 -10.149 0.158 1.00 0.00 C ATOM 442 CG ASN A 29 9.513 -10.384 -0.875 1.00 0.00 C ATOM 443 OD1 ASN A 29 10.692 -10.529 -0.549 1.00 0.00 O ATOM 444 ND2 ASN A 29 9.107 -10.455 -2.132 1.00 0.00 N ATOM 0 H ASN A 29 6.383 -9.280 1.197 1.00 0.00 H new ATOM 0 HA ASN A 29 8.988 -8.490 1.399 1.00 0.00 H new ATOM 0 HB2 ASN A 29 8.642 -10.755 1.039 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.476 -10.494 -0.243 1.00 0.00 H new ATOM 0 HD21 ASN A 29 9.781 -10.636 -2.876 1.00 0.00 H new ATOM 0 HD22 ASN A 29 8.120 -10.329 -2.357 1.00 0.00 H new ATOM 451 N GLY A 30 9.357 -6.663 -0.184 1.00 0.00 N ATOM 452 CA GLY A 30 9.840 -5.693 -1.147 1.00 0.00 C ATOM 453 C GLY A 30 8.778 -4.712 -1.625 1.00 0.00 C ATOM 454 O GLY A 30 9.100 -3.581 -1.986 1.00 0.00 O ATOM 0 H GLY A 30 9.604 -6.454 0.783 1.00 0.00 H new ATOM 0 HA2 GLY A 30 10.663 -5.133 -0.702 1.00 0.00 H new ATOM 0 HA3 GLY A 30 10.245 -6.223 -2.009 1.00 0.00 H new ATOM 458 N LYS A 31 7.512 -5.113 -1.604 1.00 0.00 N ATOM 459 CA LYS A 31 6.469 -4.336 -2.270 1.00 0.00 C ATOM 460 C LYS A 31 5.398 -3.900 -1.282 1.00 0.00 C ATOM 461 O LYS A 31 5.499 -4.152 -0.085 1.00 0.00 O ATOM 462 CB LYS A 31 5.830 -5.156 -3.397 1.00 0.00 C ATOM 463 CG LYS A 31 6.824 -5.711 -4.408 1.00 0.00 C ATOM 464 CD LYS A 31 7.476 -4.616 -5.235 1.00 0.00 C ATOM 465 CE LYS A 31 8.391 -5.209 -6.295 1.00 0.00 C ATOM 466 NZ LYS A 31 8.996 -4.165 -7.160 1.00 0.00 N ATOM 0 H LYS A 31 7.184 -5.960 -1.140 1.00 0.00 H new ATOM 0 HA LYS A 31 6.934 -3.445 -2.693 1.00 0.00 H new ATOM 0 HB2 LYS A 31 5.275 -5.985 -2.958 1.00 0.00 H new ATOM 0 HB3 LYS A 31 5.107 -4.531 -3.921 1.00 0.00 H new ATOM 0 HG2 LYS A 31 7.595 -6.276 -3.884 1.00 0.00 H new ATOM 0 HG3 LYS A 31 6.313 -6.409 -5.071 1.00 0.00 H new ATOM 0 HD2 LYS A 31 6.707 -4.008 -5.711 1.00 0.00 H new ATOM 0 HD3 LYS A 31 8.048 -3.955 -4.584 1.00 0.00 H new ATOM 0 HE2 LYS A 31 9.182 -5.781 -5.811 1.00 0.00 H new ATOM 0 HE3 LYS A 31 7.825 -5.907 -6.912 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 9.612 -4.614 -7.868 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 8.243 -3.635 -7.643 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 9.558 -3.513 -6.576 1.00 0.00 H new ATOM 480 N CYS A 32 4.377 -3.236 -1.793 1.00 0.00 N ATOM 481 CA CYS A 32 3.268 -2.794 -0.971 1.00 0.00 C ATOM 482 C CYS A 32 1.995 -3.522 -1.372 1.00 0.00 C ATOM 483 O CYS A 32 1.503 -3.380 -2.496 1.00 0.00 O ATOM 484 CB CYS A 32 3.071 -1.283 -1.094 1.00 0.00 C ATOM 485 SG CYS A 32 1.778 -0.618 0.000 1.00 0.00 S ATOM 0 H CYS A 32 4.294 -2.990 -2.780 1.00 0.00 H new ATOM 0 HA CYS A 32 3.497 -3.027 0.069 1.00 0.00 H new ATOM 0 HB2 CYS A 32 4.014 -0.784 -0.871 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.819 -1.042 -2.127 1.00 0.00 H new ATOM 490 N ASP A 33 1.485 -4.323 -0.457 1.00 0.00 N ATOM 491 CA ASP A 33 0.239 -5.040 -0.684 1.00 0.00 C ATOM 492 C ASP A 33 -0.897 -4.374 0.067 1.00 0.00 C ATOM 493 O ASP A 33 -0.910 -4.328 1.295 1.00 0.00 O ATOM 494 CB ASP A 33 0.367 -6.502 -0.270 1.00 0.00 C ATOM 495 CG ASP A 33 -0.948 -7.252 -0.354 1.00 0.00 C ATOM 496 OD1 ASP A 33 -1.492 -7.391 -1.471 1.00 0.00 O ATOM 497 OD2 ASP A 33 -1.457 -7.688 0.698 1.00 0.00 O ATOM 0 H ASP A 33 1.913 -4.496 0.453 1.00 0.00 H new ATOM 0 HA ASP A 33 0.019 -5.009 -1.751 1.00 0.00 H new ATOM 0 HB2 ASP A 33 1.102 -6.993 -0.908 1.00 0.00 H new ATOM 0 HB3 ASP A 33 0.746 -6.554 0.751 1.00 0.00 H new ATOM 502 N CYS A 34 -1.849 -3.859 -0.678 1.00 0.00 N ATOM 503 CA CYS A 34 -2.947 -3.109 -0.094 1.00 0.00 C ATOM 504 C CYS A 34 -4.102 -4.010 0.294 1.00 0.00 C ATOM 505 O CYS A 34 -4.273 -5.102 -0.244 1.00 0.00 O ATOM 506 CB CYS A 34 -3.451 -2.048 -1.064 1.00 0.00 C ATOM 507 SG CYS A 34 -2.422 -0.553 -1.145 1.00 0.00 S ATOM 0 H CYS A 34 -1.888 -3.944 -1.694 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.559 -2.632 0.806 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -3.514 -2.485 -2.061 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -4.463 -1.762 -0.777 1.00 0.00 H new ATOM 512 N THR A 35 -4.888 -3.538 1.240 1.00 0.00 N ATOM 513 CA THR A 35 -6.103 -4.213 1.630 1.00 0.00 C ATOM 514 C THR A 35 -7.278 -3.563 0.919 1.00 0.00 C ATOM 515 O THR A 35 -7.379 -2.338 0.898 1.00 0.00 O ATOM 516 CB THR A 35 -6.316 -4.109 3.144 1.00 0.00 C ATOM 517 OG1 THR A 35 -5.175 -4.636 3.835 1.00 0.00 O ATOM 518 CG2 THR A 35 -7.574 -4.847 3.573 1.00 0.00 C ATOM 0 H THR A 35 -4.701 -2.679 1.757 1.00 0.00 H new ATOM 0 HA THR A 35 -6.026 -5.265 1.357 1.00 0.00 H new ATOM 0 HB THR A 35 -6.438 -3.057 3.400 1.00 0.00 H new ATOM 0 HG1 THR A 35 -5.317 -4.565 4.802 1.00 0.00 H new ATOM 0 HG21 THR A 35 -7.699 -4.756 4.652 1.00 0.00 H new ATOM 0 HG22 THR A 35 -8.439 -4.415 3.070 1.00 0.00 H new ATOM 0 HG23 THR A 35 -7.487 -5.900 3.306 1.00 0.00 H new ATOM 526 N PRO A 36 -8.171 -4.354 0.315 1.00 0.00 N ATOM 527 CA PRO A 36 -9.327 -3.812 -0.382 1.00 0.00 C ATOM 528 C PRO A 36 -10.354 -3.215 0.574 1.00 0.00 C ATOM 529 O PRO A 36 -10.252 -3.354 1.797 1.00 0.00 O ATOM 530 CB PRO A 36 -9.930 -5.012 -1.121 1.00 0.00 C ATOM 531 CG PRO A 36 -8.959 -6.136 -0.957 1.00 0.00 C ATOM 532 CD PRO A 36 -8.131 -5.821 0.256 1.00 0.00 C ATOM 0 HA PRO A 36 -9.037 -2.998 -1.047 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -10.903 -5.275 -0.706 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -10.084 -4.782 -2.175 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -9.482 -7.084 -0.832 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -8.328 -6.234 -1.841 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -8.548 -6.272 1.157 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -7.111 -6.193 0.156 1.00 0.00 H new ATOM 540 N LYS A 37 -11.327 -2.539 -0.002 1.00 0.00 N ATOM 541 CA LYS A 37 -12.430 -1.968 0.750 1.00 0.00 C ATOM 542 C LYS A 37 -13.434 -3.061 1.093 1.00 0.00 C ATOM 543 O LYS A 37 -14.225 -3.441 0.203 1.00 0.00 O ATOM 544 CB LYS A 37 -13.116 -0.866 -0.065 1.00 0.00 C ATOM 545 CG LYS A 37 -12.207 0.296 -0.435 1.00 0.00 C ATOM 546 CD LYS A 37 -11.882 1.163 0.771 1.00 0.00 C ATOM 547 CE LYS A 37 -11.007 2.348 0.389 1.00 0.00 C ATOM 548 NZ LYS A 37 -11.634 3.197 -0.658 1.00 0.00 N ATOM 549 OXT LYS A 37 -13.418 -3.548 2.239 1.00 0.00 O ATOM 0 H LYS A 37 -11.377 -2.369 -1.006 1.00 0.00 H new ATOM 0 HA LYS A 37 -12.043 -1.531 1.670 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -13.518 -1.303 -0.979 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -13.963 -0.483 0.504 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -11.283 -0.088 -0.866 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -12.688 0.904 -1.201 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -12.807 1.523 1.221 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -11.373 0.562 1.525 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -10.811 2.952 1.275 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -10.044 1.985 0.031 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -11.417 4.197 -0.470 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -11.260 2.931 -1.591 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -12.665 3.058 -0.646 1.00 0.00 H new