USER MOD reduce.3.24.130724 H: found=0, std=0, add=290, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 290 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 1 VAL N :NH3+ -161:sc= 1.25 (180deg=0.915) USER MOD Single : A 4 ASN : amide:sc= 0.352 K(o=0.35,f=-0.24) USER MOD Single : A 6 LYS NZ :NH3+ 169:sc= -0.0192 (180deg=-0.165) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 HIS : no HD1:sc= -0.643 K(o=-0.64,f=-1.2) USER MOD Single : A 10 SER OG : rot 180:sc= 0.00692 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 MET CE :methyl -132:sc= 0 (180deg=-0.411) USER MOD Single : A 26 LYS NZ :NH3+ 171:sc= -0.0131 (180deg=-0.118) USER MOD Single : A 29 ASN : amide:sc= -0.213 X(o=-0.21,f=-0.56) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 THR OG1 : rot -160:sc= -0.175 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -3.574 -7.718 -3.649 1.00 0.00 N ATOM 2 CA VAL A 1 -3.735 -6.523 -4.506 1.00 0.00 C ATOM 3 C VAL A 1 -2.423 -6.185 -5.210 1.00 0.00 C ATOM 4 O VAL A 1 -2.315 -6.340 -6.425 1.00 0.00 O ATOM 5 CB VAL A 1 -4.235 -5.314 -3.687 1.00 0.00 C ATOM 6 CG1 VAL A 1 -4.196 -4.031 -4.508 1.00 0.00 C ATOM 7 CG2 VAL A 1 -5.647 -5.589 -3.194 1.00 0.00 C ATOM 0 H1 VAL A 1 -4.509 -8.123 -3.438 1.00 0.00 H new ATOM 0 H2 VAL A 1 -2.994 -8.425 -4.145 1.00 0.00 H new ATOM 0 H3 VAL A 1 -3.106 -7.448 -2.761 1.00 0.00 H new ATOM 0 HA VAL A 1 -4.486 -6.752 -5.262 1.00 0.00 H new ATOM 0 HB VAL A 1 -3.572 -5.174 -2.833 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -4.555 -3.200 -3.901 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -3.172 -3.833 -4.826 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -4.833 -4.141 -5.385 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -6.003 -4.737 -2.615 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -6.306 -5.748 -4.048 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -5.646 -6.479 -2.565 1.00 0.00 H new ATOM 19 N GLY A 2 -1.421 -5.762 -4.442 1.00 0.00 N ATOM 20 CA GLY A 2 -0.127 -5.429 -5.013 1.00 0.00 C ATOM 21 C GLY A 2 -0.148 -4.170 -5.865 1.00 0.00 C ATOM 22 O GLY A 2 -0.851 -4.100 -6.875 1.00 0.00 O ATOM 0 H GLY A 2 -1.483 -5.644 -3.431 1.00 0.00 H new ATOM 0 HA2 GLY A 2 0.595 -5.301 -4.207 1.00 0.00 H new ATOM 0 HA3 GLY A 2 0.219 -6.265 -5.621 1.00 0.00 H new ATOM 26 N ILE A 3 0.619 -3.172 -5.457 1.00 0.00 N ATOM 27 CA ILE A 3 0.761 -1.946 -6.226 1.00 0.00 C ATOM 28 C ILE A 3 2.219 -1.743 -6.604 1.00 0.00 C ATOM 29 O ILE A 3 3.103 -2.427 -6.080 1.00 0.00 O ATOM 30 CB ILE A 3 0.272 -0.714 -5.435 1.00 0.00 C ATOM 31 CG1 ILE A 3 0.999 -0.617 -4.091 1.00 0.00 C ATOM 32 CG2 ILE A 3 -1.233 -0.777 -5.233 1.00 0.00 C ATOM 33 CD1 ILE A 3 0.670 0.631 -3.303 1.00 0.00 C ATOM 0 H ILE A 3 1.157 -3.188 -4.590 1.00 0.00 H new ATOM 0 HA ILE A 3 0.146 -2.046 -7.120 1.00 0.00 H new ATOM 0 HB ILE A 3 0.501 0.183 -6.011 1.00 0.00 H new ATOM 0 HG12 ILE A 3 0.748 -1.491 -3.490 1.00 0.00 H new ATOM 0 HG13 ILE A 3 2.074 -0.650 -4.268 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -1.562 0.099 -4.674 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -1.730 -0.796 -6.203 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -1.488 -1.679 -4.677 1.00 0.00 H new ATOM 0 HD11 ILE A 3 1.224 0.625 -2.364 1.00 0.00 H new ATOM 0 HD12 ILE A 3 0.947 1.511 -3.883 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -0.399 0.657 -3.093 1.00 0.00 H new ATOM 45 N ASN A 4 2.469 -0.815 -7.511 1.00 0.00 N ATOM 46 CA ASN A 4 3.831 -0.513 -7.940 1.00 0.00 C ATOM 47 C ASN A 4 4.496 0.419 -6.937 1.00 0.00 C ATOM 48 O ASN A 4 4.748 1.592 -7.230 1.00 0.00 O ATOM 49 CB ASN A 4 3.839 0.141 -9.324 1.00 0.00 C ATOM 50 CG ASN A 4 5.230 0.208 -9.931 1.00 0.00 C ATOM 51 OD1 ASN A 4 5.607 -0.647 -10.730 1.00 0.00 O ATOM 52 ND2 ASN A 4 6.014 1.195 -9.521 1.00 0.00 N ATOM 0 H ASN A 4 1.749 -0.255 -7.967 1.00 0.00 H new ATOM 0 HA ASN A 4 4.384 -1.451 -7.995 1.00 0.00 H new ATOM 0 HB2 ASN A 4 3.183 -0.419 -9.990 1.00 0.00 H new ATOM 0 HB3 ASN A 4 3.431 1.149 -9.248 1.00 0.00 H new ATOM 0 HD21 ASN A 4 6.970 1.266 -9.870 1.00 0.00 H new ATOM 0 HD22 ASN A 4 5.661 1.884 -8.857 1.00 0.00 H new ATOM 59 N VAL A 5 4.741 -0.090 -5.745 1.00 0.00 N ATOM 60 CA VAL A 5 5.390 0.678 -4.696 1.00 0.00 C ATOM 61 C VAL A 5 6.214 -0.250 -3.819 1.00 0.00 C ATOM 62 O VAL A 5 5.755 -1.331 -3.452 1.00 0.00 O ATOM 63 CB VAL A 5 4.374 1.444 -3.810 1.00 0.00 C ATOM 64 CG1 VAL A 5 5.095 2.301 -2.791 1.00 0.00 C ATOM 65 CG2 VAL A 5 3.440 2.314 -4.636 1.00 0.00 C ATOM 0 H VAL A 5 4.498 -1.043 -5.476 1.00 0.00 H new ATOM 0 HA VAL A 5 6.029 1.415 -5.183 1.00 0.00 H new ATOM 0 HB VAL A 5 3.772 0.694 -3.296 1.00 0.00 H new ATOM 0 HG11 VAL A 5 4.365 2.830 -2.179 1.00 0.00 H new ATOM 0 HG12 VAL A 5 5.711 1.667 -2.153 1.00 0.00 H new ATOM 0 HG13 VAL A 5 5.729 3.023 -3.306 1.00 0.00 H new ATOM 0 HG21 VAL A 5 2.745 2.832 -3.975 1.00 0.00 H new ATOM 0 HG22 VAL A 5 4.023 3.046 -5.195 1.00 0.00 H new ATOM 0 HG23 VAL A 5 2.881 1.689 -5.332 1.00 0.00 H new ATOM 75 N LYS A 6 7.432 0.158 -3.501 1.00 0.00 N ATOM 76 CA LYS A 6 8.292 -0.625 -2.629 1.00 0.00 C ATOM 77 C LYS A 6 8.021 -0.275 -1.172 1.00 0.00 C ATOM 78 O LYS A 6 7.837 0.897 -0.833 1.00 0.00 O ATOM 79 CB LYS A 6 9.764 -0.378 -2.969 1.00 0.00 C ATOM 80 CG LYS A 6 10.132 -0.774 -4.389 1.00 0.00 C ATOM 81 CD LYS A 6 11.607 -0.542 -4.670 1.00 0.00 C ATOM 82 CE LYS A 6 11.974 -0.947 -6.090 1.00 0.00 C ATOM 83 NZ LYS A 6 11.259 -0.130 -7.106 1.00 0.00 N ATOM 0 H LYS A 6 7.848 1.028 -3.834 1.00 0.00 H new ATOM 0 HA LYS A 6 8.074 -1.682 -2.782 1.00 0.00 H new ATOM 0 HB2 LYS A 6 9.990 0.679 -2.825 1.00 0.00 H new ATOM 0 HB3 LYS A 6 10.389 -0.936 -2.271 1.00 0.00 H new ATOM 0 HG2 LYS A 6 9.892 -1.825 -4.548 1.00 0.00 H new ATOM 0 HG3 LYS A 6 9.532 -0.200 -5.095 1.00 0.00 H new ATOM 0 HD2 LYS A 6 11.847 0.510 -4.517 1.00 0.00 H new ATOM 0 HD3 LYS A 6 12.208 -1.112 -3.961 1.00 0.00 H new ATOM 0 HE2 LYS A 6 13.050 -0.840 -6.231 1.00 0.00 H new ATOM 0 HE3 LYS A 6 11.736 -2.000 -6.239 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 11.670 -0.306 -8.045 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 10.252 -0.390 -7.115 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 11.354 0.878 -6.870 1.00 0.00 H new ATOM 97 N CYS A 7 7.987 -1.291 -0.320 1.00 0.00 N ATOM 98 CA CYS A 7 7.711 -1.091 1.097 1.00 0.00 C ATOM 99 C CYS A 7 8.843 -0.336 1.781 1.00 0.00 C ATOM 100 O CYS A 7 9.901 -0.904 2.060 1.00 0.00 O ATOM 101 CB CYS A 7 7.497 -2.428 1.811 1.00 0.00 C ATOM 102 SG CYS A 7 7.664 -2.323 3.628 1.00 0.00 S ATOM 0 H CYS A 7 8.147 -2.263 -0.585 1.00 0.00 H new ATOM 0 HA CYS A 7 6.798 -0.498 1.162 1.00 0.00 H new ATOM 0 HB2 CYS A 7 6.504 -2.806 1.567 1.00 0.00 H new ATOM 0 HB3 CYS A 7 8.216 -3.153 1.430 1.00 0.00 H new ATOM 107 N LYS A 8 8.637 0.949 2.015 1.00 0.00 N ATOM 108 CA LYS A 8 9.536 1.712 2.842 1.00 0.00 C ATOM 109 C LYS A 8 9.030 1.664 4.276 1.00 0.00 C ATOM 110 O LYS A 8 9.770 1.341 5.200 1.00 0.00 O ATOM 111 CB LYS A 8 9.621 3.158 2.347 1.00 0.00 C ATOM 112 CG LYS A 8 9.971 3.278 0.871 1.00 0.00 C ATOM 113 CD LYS A 8 11.323 2.657 0.560 1.00 0.00 C ATOM 114 CE LYS A 8 11.618 2.689 -0.931 1.00 0.00 C ATOM 115 NZ LYS A 8 12.964 2.145 -1.244 1.00 0.00 N ATOM 0 H LYS A 8 7.851 1.480 1.640 1.00 0.00 H new ATOM 0 HA LYS A 8 10.538 1.286 2.792 1.00 0.00 H new ATOM 0 HB2 LYS A 8 8.666 3.651 2.526 1.00 0.00 H new ATOM 0 HB3 LYS A 8 10.370 3.690 2.934 1.00 0.00 H new ATOM 0 HG2 LYS A 8 9.201 2.790 0.274 1.00 0.00 H new ATOM 0 HG3 LYS A 8 9.979 4.329 0.583 1.00 0.00 H new ATOM 0 HD2 LYS A 8 12.104 3.194 1.099 1.00 0.00 H new ATOM 0 HD3 LYS A 8 11.342 1.626 0.914 1.00 0.00 H new ATOM 0 HE2 LYS A 8 10.861 2.112 -1.463 1.00 0.00 H new ATOM 0 HE3 LYS A 8 11.549 3.715 -1.292 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 13.125 2.185 -2.271 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 13.689 2.711 -0.758 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 13.023 1.158 -0.923 1.00 0.00 H new ATOM 129 N HIS A 9 7.745 1.978 4.442 1.00 0.00 N ATOM 130 CA HIS A 9 7.103 1.999 5.756 1.00 0.00 C ATOM 131 C HIS A 9 5.633 1.641 5.588 1.00 0.00 C ATOM 132 O HIS A 9 4.966 2.152 4.688 1.00 0.00 O ATOM 133 CB HIS A 9 7.215 3.390 6.403 1.00 0.00 C ATOM 134 CG HIS A 9 8.598 3.956 6.362 1.00 0.00 C ATOM 135 ND1 HIS A 9 9.065 4.682 5.287 1.00 0.00 N ATOM 136 CD2 HIS A 9 9.637 3.843 7.220 1.00 0.00 C ATOM 137 CE1 HIS A 9 10.331 4.978 5.478 1.00 0.00 C ATOM 138 NE2 HIS A 9 10.704 4.487 6.644 1.00 0.00 N ATOM 0 H HIS A 9 7.122 2.224 3.673 1.00 0.00 H new ATOM 0 HA HIS A 9 7.603 1.278 6.403 1.00 0.00 H new ATOM 0 HB2 HIS A 9 6.536 4.074 5.895 1.00 0.00 H new ATOM 0 HB3 HIS A 9 6.887 3.327 7.441 1.00 0.00 H new ATOM 0 HD2 HIS A 9 9.629 3.342 8.176 1.00 0.00 H new ATOM 0 HE1 HIS A 9 10.960 5.530 4.795 1.00 0.00 H new ATOM 0 HE2 HIS A 9 11.635 4.572 7.052 1.00 0.00 H new ATOM 147 N SER A 10 5.139 0.772 6.459 1.00 0.00 N ATOM 148 CA SER A 10 3.761 0.300 6.387 1.00 0.00 C ATOM 149 C SER A 10 2.773 1.451 6.565 1.00 0.00 C ATOM 150 O SER A 10 1.703 1.461 5.962 1.00 0.00 O ATOM 151 CB SER A 10 3.534 -0.780 7.445 1.00 0.00 C ATOM 152 OG SER A 10 4.004 -0.353 8.716 1.00 0.00 O ATOM 0 H SER A 10 5.676 0.376 7.230 1.00 0.00 H new ATOM 0 HA SER A 10 3.589 -0.127 5.399 1.00 0.00 H new ATOM 0 HB2 SER A 10 2.472 -1.017 7.507 1.00 0.00 H new ATOM 0 HB3 SER A 10 4.048 -1.695 7.152 1.00 0.00 H new ATOM 0 HG SER A 10 3.847 -1.059 9.377 1.00 0.00 H new ATOM 158 N GLY A 11 3.146 2.428 7.381 1.00 0.00 N ATOM 159 CA GLY A 11 2.310 3.596 7.568 1.00 0.00 C ATOM 160 C GLY A 11 2.341 4.514 6.363 1.00 0.00 C ATOM 161 O GLY A 11 1.349 5.166 6.040 1.00 0.00 O ATOM 0 H GLY A 11 4.014 2.432 7.917 1.00 0.00 H new ATOM 0 HA2 GLY A 11 1.284 3.281 7.758 1.00 0.00 H new ATOM 0 HA3 GLY A 11 2.644 4.143 8.450 1.00 0.00 H new ATOM 165 N GLN A 12 3.477 4.542 5.676 1.00 0.00 N ATOM 166 CA GLN A 12 3.649 5.405 4.513 1.00 0.00 C ATOM 167 C GLN A 12 2.931 4.810 3.310 1.00 0.00 C ATOM 168 O GLN A 12 2.595 5.515 2.359 1.00 0.00 O ATOM 169 CB GLN A 12 5.136 5.586 4.194 1.00 0.00 C ATOM 170 CG GLN A 12 5.409 6.650 3.144 1.00 0.00 C ATOM 171 CD GLN A 12 6.870 6.722 2.753 1.00 0.00 C ATOM 172 OE1 GLN A 12 7.656 7.435 3.370 1.00 0.00 O ATOM 173 NE2 GLN A 12 7.242 5.987 1.720 1.00 0.00 N ATOM 0 H GLN A 12 4.294 3.976 5.905 1.00 0.00 H new ATOM 0 HA GLN A 12 3.219 6.380 4.740 1.00 0.00 H new ATOM 0 HB2 GLN A 12 5.666 5.847 5.110 1.00 0.00 H new ATOM 0 HB3 GLN A 12 5.543 4.635 3.850 1.00 0.00 H new ATOM 0 HG2 GLN A 12 4.809 6.443 2.258 1.00 0.00 H new ATOM 0 HG3 GLN A 12 5.090 7.621 3.524 1.00 0.00 H new ATOM 0 HE21 GLN A 12 6.558 5.407 1.234 1.00 0.00 H new ATOM 0 HE22 GLN A 12 8.213 5.999 1.409 1.00 0.00 H new ATOM 182 N CYS A 13 2.671 3.513 3.382 1.00 0.00 N ATOM 183 CA CYS A 13 2.046 2.783 2.290 1.00 0.00 C ATOM 184 C CYS A 13 0.592 3.199 2.103 1.00 0.00 C ATOM 185 O CYS A 13 -0.021 2.903 1.083 1.00 0.00 O ATOM 186 CB CYS A 13 2.141 1.282 2.547 1.00 0.00 C ATOM 187 SG CYS A 13 3.335 0.426 1.478 1.00 0.00 S ATOM 0 H CYS A 13 2.887 2.939 4.197 1.00 0.00 H new ATOM 0 HA CYS A 13 2.580 3.024 1.371 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.418 1.118 3.588 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.157 0.836 2.405 1.00 0.00 H new ATOM 192 N LEU A 14 0.048 3.905 3.079 1.00 0.00 N ATOM 193 CA LEU A 14 -1.320 4.392 2.995 1.00 0.00 C ATOM 194 C LEU A 14 -1.453 5.456 1.917 1.00 0.00 C ATOM 195 O LEU A 14 -2.472 5.539 1.234 1.00 0.00 O ATOM 196 CB LEU A 14 -1.766 4.955 4.340 1.00 0.00 C ATOM 197 CG LEU A 14 -2.335 3.926 5.317 1.00 0.00 C ATOM 198 CD1 LEU A 14 -1.297 2.864 5.645 1.00 0.00 C ATOM 199 CD2 LEU A 14 -2.817 4.609 6.586 1.00 0.00 C ATOM 0 H LEU A 14 0.533 4.155 3.941 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.962 3.551 2.731 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.915 5.448 4.810 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -2.521 5.721 4.163 1.00 0.00 H new ATOM 0 HG LEU A 14 -3.186 3.437 4.842 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -1.723 2.142 6.342 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.998 2.353 4.730 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.425 3.335 6.099 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -3.219 3.862 7.271 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -1.983 5.125 7.061 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -3.596 5.330 6.338 1.00 0.00 H new ATOM 211 N LYS A 15 -0.412 6.257 1.774 1.00 0.00 N ATOM 212 CA LYS A 15 -0.396 7.341 0.796 1.00 0.00 C ATOM 213 C LYS A 15 -0.644 6.844 -0.639 1.00 0.00 C ATOM 214 O LYS A 15 -1.533 7.357 -1.312 1.00 0.00 O ATOM 215 CB LYS A 15 0.915 8.130 0.878 1.00 0.00 C ATOM 216 CG LYS A 15 1.117 8.835 2.207 1.00 0.00 C ATOM 217 CD LYS A 15 2.358 9.709 2.188 1.00 0.00 C ATOM 218 CE LYS A 15 2.548 10.432 3.511 1.00 0.00 C ATOM 219 NZ LYS A 15 3.685 11.386 3.469 1.00 0.00 N ATOM 0 H LYS A 15 0.442 6.179 2.326 1.00 0.00 H new ATOM 0 HA LYS A 15 -1.222 8.006 1.049 1.00 0.00 H new ATOM 0 HB2 LYS A 15 1.750 7.451 0.706 1.00 0.00 H new ATOM 0 HB3 LYS A 15 0.935 8.869 0.077 1.00 0.00 H new ATOM 0 HG2 LYS A 15 0.243 9.446 2.433 1.00 0.00 H new ATOM 0 HG3 LYS A 15 1.203 8.096 3.003 1.00 0.00 H new ATOM 0 HD2 LYS A 15 3.234 9.095 1.978 1.00 0.00 H new ATOM 0 HD3 LYS A 15 2.279 10.438 1.381 1.00 0.00 H new ATOM 0 HE2 LYS A 15 1.634 10.969 3.764 1.00 0.00 H new ATOM 0 HE3 LYS A 15 2.718 9.701 4.302 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 3.778 11.856 4.392 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 4.562 10.871 3.253 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 3.512 12.100 2.733 1.00 0.00 H new ATOM 233 N PRO A 16 0.126 5.862 -1.157 1.00 0.00 N ATOM 234 CA PRO A 16 -0.125 5.335 -2.499 1.00 0.00 C ATOM 235 C PRO A 16 -1.355 4.426 -2.560 1.00 0.00 C ATOM 236 O PRO A 16 -1.986 4.295 -3.611 1.00 0.00 O ATOM 237 CB PRO A 16 1.145 4.550 -2.827 1.00 0.00 C ATOM 238 CG PRO A 16 1.729 4.171 -1.510 1.00 0.00 C ATOM 239 CD PRO A 16 1.301 5.228 -0.525 1.00 0.00 C ATOM 0 HA PRO A 16 -0.338 6.135 -3.208 1.00 0.00 H new ATOM 0 HB2 PRO A 16 0.917 3.667 -3.424 1.00 0.00 H new ATOM 0 HB3 PRO A 16 1.842 5.156 -3.406 1.00 0.00 H new ATOM 0 HG2 PRO A 16 1.377 3.187 -1.199 1.00 0.00 H new ATOM 0 HG3 PRO A 16 2.816 4.116 -1.570 1.00 0.00 H new ATOM 0 HD2 PRO A 16 1.046 4.792 0.441 1.00 0.00 H new ATOM 0 HD3 PRO A 16 2.096 5.952 -0.348 1.00 0.00 H new ATOM 247 N CYS A 17 -1.709 3.816 -1.434 1.00 0.00 N ATOM 248 CA CYS A 17 -2.828 2.896 -1.386 1.00 0.00 C ATOM 249 C CYS A 17 -4.171 3.621 -1.396 1.00 0.00 C ATOM 250 O CYS A 17 -5.154 3.103 -1.930 1.00 0.00 O ATOM 251 CB CYS A 17 -2.707 2.003 -0.162 1.00 0.00 C ATOM 252 SG CYS A 17 -1.477 0.675 -0.351 1.00 0.00 S ATOM 0 H CYS A 17 -1.232 3.946 -0.542 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.795 2.282 -2.286 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.440 2.615 0.699 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.679 1.559 0.052 1.00 0.00 H new ATOM 257 N LYS A 18 -4.223 4.819 -0.821 1.00 0.00 N ATOM 258 CA LYS A 18 -5.435 5.623 -0.876 1.00 0.00 C ATOM 259 C LYS A 18 -5.672 6.086 -2.309 1.00 0.00 C ATOM 260 O LYS A 18 -6.802 6.338 -2.720 1.00 0.00 O ATOM 261 CB LYS A 18 -5.334 6.833 0.057 1.00 0.00 C ATOM 262 CG LYS A 18 -4.306 7.857 -0.391 1.00 0.00 C ATOM 263 CD LYS A 18 -4.354 9.129 0.442 1.00 0.00 C ATOM 264 CE LYS A 18 -3.945 8.878 1.886 1.00 0.00 C ATOM 265 NZ LYS A 18 -3.832 10.145 2.655 1.00 0.00 N ATOM 0 H LYS A 18 -3.448 5.249 -0.317 1.00 0.00 H new ATOM 0 HA LYS A 18 -6.274 5.011 -0.545 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -6.310 7.314 0.123 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -5.080 6.489 1.060 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -3.309 7.420 -0.325 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.477 8.105 -1.439 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -3.693 9.876 0.002 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -5.363 9.541 0.417 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -4.677 8.227 2.363 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -2.990 8.353 1.907 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -3.552 9.933 3.634 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -3.115 10.756 2.214 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -4.750 10.634 2.656 1.00 0.00 H new ATOM 279 N LYS A 19 -4.586 6.166 -3.074 1.00 0.00 N ATOM 280 CA LYS A 19 -4.655 6.566 -4.472 1.00 0.00 C ATOM 281 C LYS A 19 -4.949 5.347 -5.328 1.00 0.00 C ATOM 282 O LYS A 19 -5.257 5.452 -6.512 1.00 0.00 O ATOM 283 CB LYS A 19 -3.336 7.211 -4.909 1.00 0.00 C ATOM 284 CG LYS A 19 -2.940 8.428 -4.085 1.00 0.00 C ATOM 285 CD LYS A 19 -4.002 9.518 -4.125 1.00 0.00 C ATOM 286 CE LYS A 19 -4.266 9.989 -5.545 1.00 0.00 C ATOM 287 NZ LYS A 19 -5.268 11.083 -5.590 1.00 0.00 N ATOM 0 H LYS A 19 -3.644 5.957 -2.744 1.00 0.00 H new ATOM 0 HA LYS A 19 -5.452 7.299 -4.596 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -2.541 6.468 -4.846 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -3.416 7.504 -5.956 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -2.770 8.126 -3.052 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -1.997 8.827 -4.459 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -4.927 9.142 -3.688 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -3.681 10.362 -3.515 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -3.333 10.333 -5.992 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -4.618 9.150 -6.146 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -5.419 11.375 -6.577 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -6.166 10.748 -5.187 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -4.922 11.894 -5.038 1.00 0.00 H new ATOM 301 N ALA A 20 -4.852 4.188 -4.702 1.00 0.00 N ATOM 302 CA ALA A 20 -5.141 2.928 -5.361 1.00 0.00 C ATOM 303 C ALA A 20 -6.593 2.538 -5.129 1.00 0.00 C ATOM 304 O ALA A 20 -7.062 1.509 -5.615 1.00 0.00 O ATOM 305 CB ALA A 20 -4.210 1.845 -4.845 1.00 0.00 C ATOM 0 H ALA A 20 -4.572 4.094 -3.726 1.00 0.00 H new ATOM 0 HA ALA A 20 -4.980 3.043 -6.433 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -4.435 0.903 -5.346 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -3.177 2.126 -5.048 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -4.349 1.727 -3.770 1.00 0.00 H new ATOM 311 N GLY A 21 -7.296 3.372 -4.371 1.00 0.00 N ATOM 312 CA GLY A 21 -8.688 3.117 -4.073 1.00 0.00 C ATOM 313 C GLY A 21 -8.861 2.021 -3.042 1.00 0.00 C ATOM 314 O GLY A 21 -9.912 1.382 -2.972 1.00 0.00 O ATOM 0 H GLY A 21 -6.921 4.225 -3.956 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -9.153 4.033 -3.709 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -9.209 2.837 -4.989 1.00 0.00 H new ATOM 318 N MET A 22 -7.829 1.799 -2.239 1.00 0.00 N ATOM 319 CA MET A 22 -7.858 0.736 -1.249 1.00 0.00 C ATOM 320 C MET A 22 -7.933 1.305 0.156 1.00 0.00 C ATOM 321 O MET A 22 -7.918 2.522 0.337 1.00 0.00 O ATOM 322 CB MET A 22 -6.638 -0.167 -1.391 1.00 0.00 C ATOM 323 CG MET A 22 -6.596 -0.921 -2.709 1.00 0.00 C ATOM 324 SD MET A 22 -8.051 -1.953 -2.963 1.00 0.00 S ATOM 325 CE MET A 22 -7.678 -2.665 -4.562 1.00 0.00 C ATOM 0 H MET A 22 -6.965 2.340 -2.255 1.00 0.00 H new ATOM 0 HA MET A 22 -8.753 0.139 -1.425 1.00 0.00 H new ATOM 0 HB2 MET A 22 -5.735 0.437 -1.297 1.00 0.00 H new ATOM 0 HB3 MET A 22 -6.628 -0.884 -0.570 1.00 0.00 H new ATOM 0 HG2 MET A 22 -6.513 -0.208 -3.529 1.00 0.00 H new ATOM 0 HG3 MET A 22 -5.703 -1.545 -2.738 1.00 0.00 H new ATOM 0 HE1 MET A 22 -8.548 -2.575 -5.212 1.00 0.00 H new ATOM 0 HE2 MET A 22 -6.836 -2.136 -5.008 1.00 0.00 H new ATOM 0 HE3 MET A 22 -7.423 -3.718 -4.441 1.00 0.00 H new ATOM 335 N ARG A 23 -8.000 0.435 1.149 1.00 0.00 N ATOM 336 CA ARG A 23 -8.221 0.876 2.519 1.00 0.00 C ATOM 337 C ARG A 23 -6.914 1.345 3.167 1.00 0.00 C ATOM 338 O ARG A 23 -6.731 2.539 3.411 1.00 0.00 O ATOM 339 CB ARG A 23 -8.875 -0.244 3.330 1.00 0.00 C ATOM 340 CG ARG A 23 -9.446 0.219 4.656 1.00 0.00 C ATOM 341 CD ARG A 23 -10.697 -0.564 5.026 1.00 0.00 C ATOM 342 NE ARG A 23 -10.458 -2.006 5.097 1.00 0.00 N ATOM 343 CZ ARG A 23 -11.422 -2.901 5.315 1.00 0.00 C ATOM 344 NH1 ARG A 23 -12.685 -2.509 5.411 1.00 0.00 N ATOM 345 NH2 ARG A 23 -11.124 -4.188 5.420 1.00 0.00 N ATOM 0 H ARG A 23 -7.906 -0.574 1.036 1.00 0.00 H new ATOM 0 HA ARG A 23 -8.898 1.731 2.505 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -9.673 -0.692 2.737 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -8.138 -1.025 3.515 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -8.696 0.100 5.438 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -9.683 1.281 4.601 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -11.069 -0.213 5.989 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -11.477 -0.364 4.291 1.00 0.00 H new ATOM 0 HE ARG A 23 -9.504 -2.344 4.973 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -12.921 -1.521 5.318 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -13.421 -3.195 5.578 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -10.155 -4.496 5.334 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -11.863 -4.871 5.587 1.00 0.00 H new ATOM 359 N PHE A 24 -6.012 0.412 3.443 1.00 0.00 N ATOM 360 CA PHE A 24 -4.694 0.753 3.974 1.00 0.00 C ATOM 361 C PHE A 24 -3.620 0.158 3.084 1.00 0.00 C ATOM 362 O PHE A 24 -3.924 -0.474 2.071 1.00 0.00 O ATOM 363 CB PHE A 24 -4.482 0.228 5.403 1.00 0.00 C ATOM 364 CG PHE A 24 -5.711 -0.288 6.080 1.00 0.00 C ATOM 365 CD1 PHE A 24 -6.139 -1.575 5.837 1.00 0.00 C ATOM 366 CD2 PHE A 24 -6.431 0.502 6.957 1.00 0.00 C ATOM 367 CE1 PHE A 24 -7.259 -2.076 6.452 1.00 0.00 C ATOM 368 CE2 PHE A 24 -7.558 0.010 7.581 1.00 0.00 C ATOM 369 CZ PHE A 24 -7.975 -1.284 7.330 1.00 0.00 C ATOM 0 H PHE A 24 -6.167 -0.587 3.309 1.00 0.00 H new ATOM 0 HA PHE A 24 -4.631 1.841 3.997 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -3.740 -0.570 5.373 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -4.062 1.031 6.009 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -5.585 -2.199 5.152 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -6.108 1.513 7.155 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -7.580 -3.087 6.250 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -8.114 0.634 8.265 1.00 0.00 H new ATOM 0 HZ PHE A 24 -8.856 -1.674 7.818 1.00 0.00 H new ATOM 379 N GLY A 25 -2.372 0.341 3.479 1.00 0.00 N ATOM 380 CA GLY A 25 -1.266 -0.201 2.729 1.00 0.00 C ATOM 381 C GLY A 25 -0.351 -1.032 3.597 1.00 0.00 C ATOM 382 O GLY A 25 0.360 -0.498 4.445 1.00 0.00 O ATOM 0 H GLY A 25 -2.105 0.861 4.315 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -1.647 -0.814 1.912 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -0.699 0.614 2.279 1.00 0.00 H new ATOM 386 N LYS A 26 -0.395 -2.338 3.408 1.00 0.00 N ATOM 387 CA LYS A 26 0.443 -3.248 4.167 1.00 0.00 C ATOM 388 C LYS A 26 1.746 -3.499 3.416 1.00 0.00 C ATOM 389 O LYS A 26 1.814 -3.346 2.194 1.00 0.00 O ATOM 390 CB LYS A 26 -0.293 -4.569 4.399 1.00 0.00 C ATOM 391 CG LYS A 26 0.371 -5.476 5.422 1.00 0.00 C ATOM 392 CD LYS A 26 -0.382 -6.786 5.578 1.00 0.00 C ATOM 393 CE LYS A 26 0.323 -7.723 6.546 1.00 0.00 C ATOM 394 NZ LYS A 26 0.413 -7.156 7.918 1.00 0.00 N ATOM 0 H LYS A 26 -1.006 -2.795 2.731 1.00 0.00 H new ATOM 0 HA LYS A 26 0.671 -2.799 5.134 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -1.310 -4.354 4.726 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -0.369 -5.102 3.451 1.00 0.00 H new ATOM 0 HG2 LYS A 26 1.398 -5.680 5.117 1.00 0.00 H new ATOM 0 HG3 LYS A 26 0.419 -4.966 6.384 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -1.392 -6.586 5.935 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -0.477 -7.270 4.606 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -0.211 -8.673 6.582 1.00 0.00 H new ATOM 0 HE3 LYS A 26 1.326 -7.935 6.177 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 0.761 -7.885 8.573 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 1.069 -6.349 7.918 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -0.528 -6.836 8.224 1.00 0.00 H new ATOM 408 N CYS A 27 2.770 -3.897 4.141 1.00 0.00 N ATOM 409 CA CYS A 27 4.052 -4.190 3.531 1.00 0.00 C ATOM 410 C CYS A 27 4.130 -5.650 3.124 1.00 0.00 C ATOM 411 O CYS A 27 3.834 -6.550 3.913 1.00 0.00 O ATOM 412 CB CYS A 27 5.200 -3.835 4.470 1.00 0.00 C ATOM 413 SG CYS A 27 5.767 -2.112 4.316 1.00 0.00 S ATOM 0 H CYS A 27 2.741 -4.025 5.152 1.00 0.00 H new ATOM 0 HA CYS A 27 4.145 -3.576 2.635 1.00 0.00 H new ATOM 0 HB2 CYS A 27 4.885 -4.014 5.498 1.00 0.00 H new ATOM 0 HB3 CYS A 27 6.039 -4.503 4.273 1.00 0.00 H new ATOM 418 N ILE A 28 4.520 -5.875 1.883 1.00 0.00 N ATOM 419 CA ILE A 28 4.615 -7.210 1.337 1.00 0.00 C ATOM 420 C ILE A 28 6.058 -7.477 0.918 1.00 0.00 C ATOM 421 O ILE A 28 6.906 -6.614 1.121 1.00 0.00 O ATOM 422 CB ILE A 28 3.600 -7.383 0.168 1.00 0.00 C ATOM 423 CG1 ILE A 28 2.833 -8.699 0.305 1.00 0.00 C ATOM 424 CG2 ILE A 28 4.269 -7.305 -1.198 1.00 0.00 C ATOM 425 CD1 ILE A 28 2.087 -8.841 1.617 1.00 0.00 C ATOM 0 H ILE A 28 4.779 -5.137 1.229 1.00 0.00 H new ATOM 0 HA ILE A 28 4.349 -7.952 2.090 1.00 0.00 H new ATOM 0 HB ILE A 28 2.898 -6.552 0.236 1.00 0.00 H new ATOM 0 HG12 ILE A 28 2.122 -8.781 -0.517 1.00 0.00 H new ATOM 0 HG13 ILE A 28 3.533 -9.528 0.205 1.00 0.00 H new ATOM 0 HG21 ILE A 28 3.519 -7.432 -1.978 1.00 0.00 H new ATOM 0 HG22 ILE A 28 4.751 -6.334 -1.312 1.00 0.00 H new ATOM 0 HG23 ILE A 28 5.017 -8.094 -1.282 1.00 0.00 H new ATOM 0 HD11 ILE A 28 1.568 -9.799 1.639 1.00 0.00 H new ATOM 0 HD12 ILE A 28 2.794 -8.792 2.445 1.00 0.00 H new ATOM 0 HD13 ILE A 28 1.361 -8.033 1.712 1.00 0.00 H new ATOM 437 N ASN A 29 6.330 -8.670 0.389 1.00 0.00 N ATOM 438 CA ASN A 29 7.678 -9.077 -0.043 1.00 0.00 C ATOM 439 C ASN A 29 8.356 -8.007 -0.900 1.00 0.00 C ATOM 440 O ASN A 29 8.253 -8.022 -2.127 1.00 0.00 O ATOM 441 CB ASN A 29 7.602 -10.374 -0.853 1.00 0.00 C ATOM 442 CG ASN A 29 6.837 -11.469 -0.144 1.00 0.00 C ATOM 443 OD1 ASN A 29 6.820 -11.540 1.084 1.00 0.00 O ATOM 444 ND2 ASN A 29 6.193 -12.327 -0.915 1.00 0.00 N ATOM 0 H ASN A 29 5.621 -9.389 0.245 1.00 0.00 H new ATOM 0 HA ASN A 29 8.270 -9.223 0.861 1.00 0.00 H new ATOM 0 HB2 ASN A 29 7.127 -10.169 -1.813 1.00 0.00 H new ATOM 0 HB3 ASN A 29 8.613 -10.723 -1.065 1.00 0.00 H new ATOM 0 HD21 ASN A 29 5.655 -13.085 -0.496 1.00 0.00 H new ATOM 0 HD22 ASN A 29 6.234 -12.231 -1.930 1.00 0.00 H new ATOM 451 N GLY A 30 9.028 -7.074 -0.243 1.00 0.00 N ATOM 452 CA GLY A 30 9.732 -6.012 -0.940 1.00 0.00 C ATOM 453 C GLY A 30 8.804 -4.937 -1.488 1.00 0.00 C ATOM 454 O GLY A 30 9.252 -3.840 -1.828 1.00 0.00 O ATOM 0 H GLY A 30 9.100 -7.032 0.774 1.00 0.00 H new ATOM 0 HA2 GLY A 30 10.448 -5.552 -0.259 1.00 0.00 H new ATOM 0 HA3 GLY A 30 10.304 -6.442 -1.762 1.00 0.00 H new ATOM 458 N LYS A 31 7.511 -5.228 -1.556 1.00 0.00 N ATOM 459 CA LYS A 31 6.571 -4.330 -2.215 1.00 0.00 C ATOM 460 C LYS A 31 5.494 -3.873 -1.249 1.00 0.00 C ATOM 461 O LYS A 31 5.546 -4.162 -0.055 1.00 0.00 O ATOM 462 CB LYS A 31 5.913 -5.011 -3.419 1.00 0.00 C ATOM 463 CG LYS A 31 6.892 -5.516 -4.465 1.00 0.00 C ATOM 464 CD LYS A 31 6.167 -6.016 -5.708 1.00 0.00 C ATOM 465 CE LYS A 31 5.171 -7.118 -5.375 1.00 0.00 C ATOM 466 NZ LYS A 31 4.445 -7.599 -6.579 1.00 0.00 N ATOM 0 H LYS A 31 7.092 -6.072 -1.166 1.00 0.00 H new ATOM 0 HA LYS A 31 7.135 -3.464 -2.560 1.00 0.00 H new ATOM 0 HB2 LYS A 31 5.314 -5.850 -3.064 1.00 0.00 H new ATOM 0 HB3 LYS A 31 5.228 -4.306 -3.890 1.00 0.00 H new ATOM 0 HG2 LYS A 31 7.579 -4.715 -4.740 1.00 0.00 H new ATOM 0 HG3 LYS A 31 7.494 -6.321 -4.044 1.00 0.00 H new ATOM 0 HD2 LYS A 31 5.645 -5.186 -6.183 1.00 0.00 H new ATOM 0 HD3 LYS A 31 6.895 -6.389 -6.428 1.00 0.00 H new ATOM 0 HE2 LYS A 31 5.697 -7.953 -4.912 1.00 0.00 H new ATOM 0 HE3 LYS A 31 4.453 -6.748 -4.643 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 3.778 -8.348 -6.306 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 3.922 -6.809 -7.008 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 5.127 -7.977 -7.268 1.00 0.00 H new ATOM 480 N CYS A 32 4.520 -3.161 -1.779 1.00 0.00 N ATOM 481 CA CYS A 32 3.410 -2.673 -0.992 1.00 0.00 C ATOM 482 C CYS A 32 2.118 -3.321 -1.466 1.00 0.00 C ATOM 483 O CYS A 32 1.760 -3.232 -2.643 1.00 0.00 O ATOM 484 CB CYS A 32 3.316 -1.150 -1.111 1.00 0.00 C ATOM 485 SG CYS A 32 2.145 -0.384 0.048 1.00 0.00 S ATOM 0 H CYS A 32 4.477 -2.906 -2.766 1.00 0.00 H new ATOM 0 HA CYS A 32 3.570 -2.932 0.054 1.00 0.00 H new ATOM 0 HB2 CYS A 32 4.305 -0.722 -0.947 1.00 0.00 H new ATOM 0 HB3 CYS A 32 3.023 -0.894 -2.129 1.00 0.00 H new ATOM 490 N ASP A 33 1.443 -4.010 -0.560 1.00 0.00 N ATOM 491 CA ASP A 33 0.146 -4.596 -0.866 1.00 0.00 C ATOM 492 C ASP A 33 -0.945 -3.900 -0.079 1.00 0.00 C ATOM 493 O ASP A 33 -0.977 -3.945 1.150 1.00 0.00 O ATOM 494 CB ASP A 33 0.126 -6.095 -0.577 1.00 0.00 C ATOM 495 CG ASP A 33 -1.247 -6.710 -0.787 1.00 0.00 C ATOM 496 OD1 ASP A 33 -1.644 -6.914 -1.953 1.00 0.00 O ATOM 497 OD2 ASP A 33 -1.943 -6.977 0.216 1.00 0.00 O ATOM 0 H ASP A 33 1.770 -4.178 0.392 1.00 0.00 H new ATOM 0 HA ASP A 33 -0.037 -4.457 -1.932 1.00 0.00 H new ATOM 0 HB2 ASP A 33 0.847 -6.596 -1.223 1.00 0.00 H new ATOM 0 HB3 ASP A 33 0.445 -6.268 0.451 1.00 0.00 H new ATOM 502 N CYS A 34 -1.831 -3.254 -0.800 1.00 0.00 N ATOM 503 CA CYS A 34 -2.910 -2.503 -0.187 1.00 0.00 C ATOM 504 C CYS A 34 -4.032 -3.430 0.238 1.00 0.00 C ATOM 505 O CYS A 34 -4.323 -4.416 -0.439 1.00 0.00 O ATOM 506 CB CYS A 34 -3.453 -1.474 -1.168 1.00 0.00 C ATOM 507 SG CYS A 34 -2.183 -0.408 -1.913 1.00 0.00 S ATOM 0 H CYS A 34 -1.828 -3.232 -1.820 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.515 -1.996 0.693 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -3.987 -1.994 -1.964 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -4.181 -0.847 -0.653 1.00 0.00 H new ATOM 512 N THR A 35 -4.659 -3.118 1.358 1.00 0.00 N ATOM 513 CA THR A 35 -5.774 -3.901 1.835 1.00 0.00 C ATOM 514 C THR A 35 -7.049 -3.465 1.126 1.00 0.00 C ATOM 515 O THR A 35 -7.443 -2.298 1.214 1.00 0.00 O ATOM 516 CB THR A 35 -5.946 -3.724 3.345 1.00 0.00 C ATOM 517 OG1 THR A 35 -4.677 -3.876 3.991 1.00 0.00 O ATOM 518 CG2 THR A 35 -6.928 -4.735 3.911 1.00 0.00 C ATOM 0 H THR A 35 -4.411 -2.326 1.952 1.00 0.00 H new ATOM 0 HA THR A 35 -5.577 -4.952 1.623 1.00 0.00 H new ATOM 0 HB THR A 35 -6.342 -2.725 3.529 1.00 0.00 H new ATOM 0 HG1 THR A 35 -4.815 -4.080 4.940 1.00 0.00 H new ATOM 0 HG21 THR A 35 -7.028 -4.583 4.986 1.00 0.00 H new ATOM 0 HG22 THR A 35 -7.899 -4.605 3.434 1.00 0.00 H new ATOM 0 HG23 THR A 35 -6.562 -5.744 3.720 1.00 0.00 H new ATOM 526 N PRO A 36 -7.704 -4.379 0.410 1.00 0.00 N ATOM 527 CA PRO A 36 -8.899 -4.057 -0.341 1.00 0.00 C ATOM 528 C PRO A 36 -10.133 -4.001 0.552 1.00 0.00 C ATOM 529 O PRO A 36 -10.370 -4.892 1.372 1.00 0.00 O ATOM 530 CB PRO A 36 -9.001 -5.185 -1.365 1.00 0.00 C ATOM 531 CG PRO A 36 -8.202 -6.324 -0.824 1.00 0.00 C ATOM 532 CD PRO A 36 -7.347 -5.800 0.299 1.00 0.00 C ATOM 0 HA PRO A 36 -8.845 -3.072 -0.804 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -10.040 -5.478 -1.517 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -8.615 -4.866 -2.333 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -8.861 -7.115 -0.465 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -7.580 -6.758 -1.606 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -7.546 -6.332 1.229 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -6.286 -5.926 0.081 1.00 0.00 H new ATOM 540 N LYS A 37 -10.899 -2.936 0.399 1.00 0.00 N ATOM 541 CA LYS A 37 -12.096 -2.731 1.195 1.00 0.00 C ATOM 542 C LYS A 37 -13.217 -3.652 0.722 1.00 0.00 C ATOM 543 O LYS A 37 -13.545 -4.606 1.454 1.00 0.00 O ATOM 544 CB LYS A 37 -12.528 -1.260 1.145 1.00 0.00 C ATOM 545 CG LYS A 37 -12.573 -0.676 -0.259 1.00 0.00 C ATOM 546 CD LYS A 37 -13.031 0.769 -0.248 1.00 0.00 C ATOM 547 CE LYS A 37 -13.097 1.338 -1.653 1.00 0.00 C ATOM 548 NZ LYS A 37 -13.617 2.728 -1.664 1.00 0.00 N ATOM 549 OXT LYS A 37 -13.735 -3.444 -0.395 1.00 0.00 O ATOM 0 H LYS A 37 -10.711 -2.194 -0.275 1.00 0.00 H new ATOM 0 HA LYS A 37 -11.873 -2.980 2.232 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -13.515 -1.166 1.598 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -11.841 -0.669 1.751 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -11.584 -0.741 -0.713 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -13.248 -1.267 -0.878 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -14.013 0.838 0.221 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -12.347 1.365 0.356 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -12.103 1.319 -2.099 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -13.736 0.707 -2.271 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -13.646 3.080 -2.642 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -14.576 2.743 -1.262 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -12.994 3.336 -1.096 1.00 0.00 H new TER 563 LYS A 37