USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 336 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 37 THR OG1 : rot -151:sc= -1.57! USER MOD Set 1.2: A 43 HIS : no HE2:sc= -11.1! C(o=-13!,f=-14!) USER MOD Set 2.1: A 16 HIS : no HE2:sc= -9.9! C(o=-15!,f=-16!) USER MOD Set 2.2: A 36 TYR OH : rot 130:sc= -4.67! USER MOD Set 3.1: A 32 CYS SG : rot -54:sc= -5.65! USER MOD Set 3.2: A 41 CYS SG : rot 15:sc= -7.52! USER MOD Set 4.1: A 6 CYS SG : rot 127:sc= -1.17! USER MOD Set 4.2: A 11 ASN : amide:sc= -1.89 K(o=-8.5,f=-9.3!) USER MOD Set 4.3: A 14 CYS SG : rot -120:sc= -3! USER MOD Set 4.4: A 19 CYS SG : rot -96:sc= -1! USER MOD Set 4.5: A 28 ASN : amide:sc= 0 K(o=-8.5,f=-9.2) USER MOD Set 4.6: A 30 CYS SG : rot 26:sc= -1.42! USER MOD Single : A 1 VAL N :NH3+ 146:sc= -0.119 (180deg=-0.941) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 109:sc= 0.0263 USER MOD Single : A 5 LYS NZ :NH3+ -158:sc= 0.0111 (180deg=-0.156) USER MOD Single : A 7 SER OG : rot 180:sc= 0.00734 USER MOD Single : A 8 SER OG : rot 180:sc= -0.327 USER MOD Single : A 10 MET CE :methyl -167:sc= 0 (180deg=-0.325) USER MOD Single : A 13 TYR OH : rot -129:sc= 0.00103 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 53:sc= 0.688 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -10.926 14.153 -2.769 1.00 0.00 N ATOM 2 CA VAL A 1 -10.220 12.850 -2.940 1.00 0.00 C ATOM 3 C VAL A 1 -8.771 13.087 -3.376 1.00 0.00 C ATOM 4 O VAL A 1 -8.334 12.604 -4.403 1.00 0.00 O ATOM 5 CB VAL A 1 -10.999 12.120 -4.034 1.00 0.00 C ATOM 6 CG1 VAL A 1 -10.834 12.861 -5.362 1.00 0.00 C ATOM 7 CG2 VAL A 1 -10.463 10.693 -4.175 1.00 0.00 C ATOM 0 H1 VAL A 1 -11.924 14.046 -3.042 1.00 0.00 H new ATOM 0 H2 VAL A 1 -10.870 14.450 -1.774 1.00 0.00 H new ATOM 0 H3 VAL A 1 -10.477 14.873 -3.371 1.00 0.00 H new ATOM 0 HA VAL A 1 -10.182 12.275 -2.015 1.00 0.00 H new ATOM 0 HB VAL A 1 -12.055 12.087 -3.767 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -11.390 12.339 -6.141 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -11.216 13.877 -5.262 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -9.778 12.895 -5.631 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -11.018 10.171 -4.955 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -9.407 10.726 -4.441 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -10.583 10.164 -3.229 1.00 0.00 H new ATOM 19 N SER A 2 -8.024 13.831 -2.607 1.00 0.00 N ATOM 20 CA SER A 2 -6.605 14.103 -2.979 1.00 0.00 C ATOM 21 C SER A 2 -5.672 13.067 -2.344 1.00 0.00 C ATOM 22 O SER A 2 -5.393 13.109 -1.163 1.00 0.00 O ATOM 23 CB SER A 2 -6.313 15.495 -2.423 1.00 0.00 C ATOM 24 OG SER A 2 -7.429 16.341 -2.667 1.00 0.00 O ATOM 0 H SER A 2 -8.334 14.263 -1.737 1.00 0.00 H new ATOM 0 HA SER A 2 -6.447 14.047 -4.056 1.00 0.00 H new ATOM 0 HB2 SER A 2 -6.113 15.437 -1.353 1.00 0.00 H new ATOM 0 HB3 SER A 2 -5.420 15.907 -2.893 1.00 0.00 H new ATOM 0 HG SER A 2 -7.246 17.235 -2.310 1.00 0.00 H new ATOM 30 N ILE A 3 -5.179 12.143 -3.124 1.00 0.00 N ATOM 31 CA ILE A 3 -4.255 11.110 -2.571 1.00 0.00 C ATOM 32 C ILE A 3 -2.843 11.689 -2.444 1.00 0.00 C ATOM 33 O ILE A 3 -2.530 12.716 -3.013 1.00 0.00 O ATOM 34 CB ILE A 3 -4.278 9.972 -3.591 1.00 0.00 C ATOM 35 CG1 ILE A 3 -3.652 8.724 -2.969 1.00 0.00 C ATOM 36 CG2 ILE A 3 -3.481 10.377 -4.834 1.00 0.00 C ATOM 37 CD1 ILE A 3 -4.653 7.569 -3.038 1.00 0.00 C ATOM 0 H ILE A 3 -5.376 12.058 -4.121 1.00 0.00 H new ATOM 0 HA ILE A 3 -4.554 10.772 -1.579 1.00 0.00 H new ATOM 0 HB ILE A 3 -5.309 9.762 -3.877 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -2.737 8.460 -3.499 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -3.375 8.920 -1.933 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -3.499 9.563 -5.559 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -3.926 11.268 -5.277 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -2.450 10.588 -4.552 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -4.210 6.677 -2.595 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -5.556 7.837 -2.489 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -4.907 7.370 -4.079 1.00 0.00 H new ATOM 49 N THR A 4 -1.987 11.041 -1.704 1.00 0.00 N ATOM 50 CA THR A 4 -0.599 11.559 -1.546 1.00 0.00 C ATOM 51 C THR A 4 0.382 10.398 -1.356 1.00 0.00 C ATOM 52 O THR A 4 -0.011 9.276 -1.103 1.00 0.00 O ATOM 53 CB THR A 4 -0.649 12.431 -0.293 1.00 0.00 C ATOM 54 OG1 THR A 4 -1.880 13.140 -0.260 1.00 0.00 O ATOM 55 CG2 THR A 4 0.513 13.426 -0.311 1.00 0.00 C ATOM 0 H THR A 4 -2.188 10.176 -1.202 1.00 0.00 H new ATOM 0 HA THR A 4 -0.261 12.116 -2.420 1.00 0.00 H new ATOM 0 HB THR A 4 -0.568 11.799 0.591 1.00 0.00 H new ATOM 0 HG1 THR A 4 -2.450 12.773 0.448 1.00 0.00 H new ATOM 0 HG21 THR A 4 0.474 14.047 0.584 1.00 0.00 H new ATOM 0 HG22 THR A 4 1.457 12.882 -0.335 1.00 0.00 H new ATOM 0 HG23 THR A 4 0.436 14.059 -1.195 1.00 0.00 H new ATOM 63 N LYS A 5 1.655 10.658 -1.476 1.00 0.00 N ATOM 64 CA LYS A 5 2.659 9.568 -1.303 1.00 0.00 C ATOM 65 C LYS A 5 3.264 9.626 0.102 1.00 0.00 C ATOM 66 O LYS A 5 3.180 10.629 0.783 1.00 0.00 O ATOM 67 CB LYS A 5 3.730 9.844 -2.359 1.00 0.00 C ATOM 68 CG LYS A 5 3.649 8.785 -3.461 1.00 0.00 C ATOM 69 CD LYS A 5 4.548 7.601 -3.098 1.00 0.00 C ATOM 70 CE LYS A 5 4.933 6.844 -4.371 1.00 0.00 C ATOM 71 NZ LYS A 5 3.680 6.170 -4.812 1.00 0.00 N ATOM 0 H LYS A 5 2.044 11.577 -1.686 1.00 0.00 H new ATOM 0 HA LYS A 5 2.218 8.578 -1.419 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.588 10.838 -2.784 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.719 9.832 -1.901 1.00 0.00 H new ATOM 0 HG2 LYS A 5 2.619 8.449 -3.583 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.960 9.212 -4.414 1.00 0.00 H new ATOM 0 HD2 LYS A 5 5.444 7.954 -2.587 1.00 0.00 H new ATOM 0 HD3 LYS A 5 4.029 6.935 -2.409 1.00 0.00 H new ATOM 0 HE2 LYS A 5 5.306 7.524 -5.137 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.723 6.119 -4.176 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 3.917 5.363 -5.424 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 3.156 5.831 -3.980 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 3.091 6.844 -5.341 1.00 0.00 H new ATOM 85 N CYS A 6 3.875 8.559 0.540 1.00 0.00 N ATOM 86 CA CYS A 6 4.486 8.555 1.900 1.00 0.00 C ATOM 87 C CYS A 6 5.961 8.958 1.818 1.00 0.00 C ATOM 88 O CYS A 6 6.362 9.709 0.951 1.00 0.00 O ATOM 89 CB CYS A 6 4.351 7.114 2.392 1.00 0.00 C ATOM 90 SG CYS A 6 2.611 6.619 2.332 1.00 0.00 S ATOM 0 H CYS A 6 3.978 7.690 0.015 1.00 0.00 H new ATOM 0 HA CYS A 6 4.000 9.262 2.573 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.951 6.449 1.772 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.730 7.029 3.410 1.00 0.00 H new ATOM 0 HG CYS A 6 2.498 5.512 1.660 1.00 0.00 H new ATOM 95 N SER A 7 6.771 8.465 2.715 1.00 0.00 N ATOM 96 CA SER A 7 8.220 8.818 2.687 1.00 0.00 C ATOM 97 C SER A 7 9.061 7.642 3.191 1.00 0.00 C ATOM 98 O SER A 7 8.650 6.501 3.129 1.00 0.00 O ATOM 99 CB SER A 7 8.354 10.016 3.626 1.00 0.00 C ATOM 100 OG SER A 7 9.457 10.813 3.215 1.00 0.00 O ATOM 0 H SER A 7 6.493 7.833 3.466 1.00 0.00 H new ATOM 0 HA SER A 7 8.570 9.049 1.681 1.00 0.00 H new ATOM 0 HB2 SER A 7 7.438 10.607 3.613 1.00 0.00 H new ATOM 0 HB3 SER A 7 8.499 9.675 4.651 1.00 0.00 H new ATOM 0 HG SER A 7 9.545 11.584 3.814 1.00 0.00 H new ATOM 106 N SER A 8 10.236 7.913 3.690 1.00 0.00 N ATOM 107 CA SER A 8 11.103 6.809 4.195 1.00 0.00 C ATOM 108 C SER A 8 10.663 6.392 5.601 1.00 0.00 C ATOM 109 O SER A 8 9.826 7.024 6.214 1.00 0.00 O ATOM 110 CB SER A 8 12.513 7.398 4.227 1.00 0.00 C ATOM 111 OG SER A 8 13.223 6.854 5.332 1.00 0.00 O ATOM 0 H SER A 8 10.633 8.849 3.770 1.00 0.00 H new ATOM 0 HA SER A 8 11.047 5.919 3.568 1.00 0.00 H new ATOM 0 HB2 SER A 8 13.035 7.172 3.297 1.00 0.00 H new ATOM 0 HB3 SER A 8 12.464 8.484 4.310 1.00 0.00 H new ATOM 0 HG SER A 8 14.129 7.228 5.355 1.00 0.00 H new ATOM 117 N ASP A 9 11.222 5.332 6.117 1.00 0.00 N ATOM 118 CA ASP A 9 10.836 4.875 7.483 1.00 0.00 C ATOM 119 C ASP A 9 9.312 4.838 7.619 1.00 0.00 C ATOM 120 O ASP A 9 8.774 4.916 8.706 1.00 0.00 O ATOM 121 CB ASP A 9 11.434 5.915 8.432 1.00 0.00 C ATOM 122 CG ASP A 9 11.702 5.270 9.793 1.00 0.00 C ATOM 123 OD1 ASP A 9 11.116 4.234 10.061 1.00 0.00 O ATOM 124 OD2 ASP A 9 12.489 5.822 10.543 1.00 0.00 O ATOM 0 H ASP A 9 11.929 4.762 5.652 1.00 0.00 H new ATOM 0 HA ASP A 9 11.197 3.870 7.699 1.00 0.00 H new ATOM 0 HB2 ASP A 9 12.361 6.311 8.017 1.00 0.00 H new ATOM 0 HB3 ASP A 9 10.750 6.756 8.545 1.00 0.00 H new ATOM 129 N MET A 10 8.612 4.719 6.524 1.00 0.00 N ATOM 130 CA MET A 10 7.123 4.678 6.593 1.00 0.00 C ATOM 131 C MET A 10 6.591 3.459 5.834 1.00 0.00 C ATOM 132 O MET A 10 5.405 3.323 5.612 1.00 0.00 O ATOM 133 CB MET A 10 6.660 5.970 5.921 1.00 0.00 C ATOM 134 CG MET A 10 5.483 6.560 6.700 1.00 0.00 C ATOM 135 SD MET A 10 5.923 8.210 7.301 1.00 0.00 S ATOM 136 CE MET A 10 7.045 7.683 8.617 1.00 0.00 C ATOM 0 H MET A 10 9.006 4.648 5.586 1.00 0.00 H new ATOM 0 HA MET A 10 6.760 4.598 7.618 1.00 0.00 H new ATOM 0 HB2 MET A 10 7.480 6.687 5.884 1.00 0.00 H new ATOM 0 HB3 MET A 10 6.364 5.770 4.891 1.00 0.00 H new ATOM 0 HG2 MET A 10 4.602 6.617 6.061 1.00 0.00 H new ATOM 0 HG3 MET A 10 5.227 5.912 7.538 1.00 0.00 H new ATOM 0 HE1 MET A 10 7.259 8.527 9.272 1.00 0.00 H new ATOM 0 HE2 MET A 10 6.579 6.885 9.195 1.00 0.00 H new ATOM 0 HE3 MET A 10 7.974 7.319 8.179 1.00 0.00 H new ATOM 146 N ASN A 11 7.461 2.572 5.433 1.00 0.00 N ATOM 147 CA ASN A 11 7.003 1.364 4.689 1.00 0.00 C ATOM 148 C ASN A 11 7.378 0.092 5.454 1.00 0.00 C ATOM 149 O ASN A 11 8.316 -0.598 5.109 1.00 0.00 O ATOM 150 CB ASN A 11 7.739 1.422 3.350 1.00 0.00 C ATOM 151 CG ASN A 11 6.747 1.183 2.210 1.00 0.00 C ATOM 152 OD1 ASN A 11 5.989 0.234 2.238 1.00 0.00 O ATOM 153 ND2 ASN A 11 6.720 2.011 1.202 1.00 0.00 N ATOM 0 H ASN A 11 8.467 2.631 5.588 1.00 0.00 H new ATOM 0 HA ASN A 11 5.921 1.346 4.560 1.00 0.00 H new ATOM 0 HB2 ASN A 11 8.220 2.393 3.230 1.00 0.00 H new ATOM 0 HB3 ASN A 11 8.527 0.670 3.324 1.00 0.00 H new ATOM 0 HD21 ASN A 11 6.062 1.862 0.437 1.00 0.00 H new ATOM 0 HD22 ASN A 11 7.357 2.808 1.179 1.00 0.00 H new ATOM 160 N GLY A 12 6.650 -0.224 6.490 1.00 0.00 N ATOM 161 CA GLY A 12 6.961 -1.452 7.275 1.00 0.00 C ATOM 162 C GLY A 12 5.740 -2.374 7.285 1.00 0.00 C ATOM 163 O GLY A 12 5.807 -3.506 7.724 1.00 0.00 O ATOM 0 H GLY A 12 5.853 0.316 6.827 1.00 0.00 H new ATOM 0 HA2 GLY A 12 7.816 -1.968 6.839 1.00 0.00 H new ATOM 0 HA3 GLY A 12 7.236 -1.184 8.295 1.00 0.00 H new ATOM 167 N TYR A 13 4.624 -1.900 6.802 1.00 0.00 N ATOM 168 CA TYR A 13 3.396 -2.747 6.783 1.00 0.00 C ATOM 169 C TYR A 13 3.297 -3.503 5.456 1.00 0.00 C ATOM 170 O TYR A 13 3.084 -4.699 5.425 1.00 0.00 O ATOM 171 CB TYR A 13 2.236 -1.761 6.922 1.00 0.00 C ATOM 172 CG TYR A 13 0.926 -2.506 6.839 1.00 0.00 C ATOM 173 CD1 TYR A 13 0.628 -3.497 7.780 1.00 0.00 C ATOM 174 CD2 TYR A 13 0.010 -2.204 5.824 1.00 0.00 C ATOM 175 CE1 TYR A 13 -0.585 -4.187 7.708 1.00 0.00 C ATOM 176 CE2 TYR A 13 -1.206 -2.895 5.753 1.00 0.00 C ATOM 177 CZ TYR A 13 -1.503 -3.887 6.694 1.00 0.00 C ATOM 178 OH TYR A 13 -2.701 -4.568 6.625 1.00 0.00 O ATOM 0 H TYR A 13 4.509 -0.962 6.419 1.00 0.00 H new ATOM 0 HA TYR A 13 3.396 -3.494 7.577 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.306 -1.233 7.873 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.289 -1.009 6.135 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.335 -3.729 8.562 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.241 -1.439 5.097 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.815 -4.952 8.435 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.915 -2.662 4.972 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.829 -4.913 5.717 1.00 0.00 H new ATOM 188 N CYS A 14 3.450 -2.814 4.361 1.00 0.00 N ATOM 189 CA CYS A 14 3.362 -3.489 3.034 1.00 0.00 C ATOM 190 C CYS A 14 4.762 -3.732 2.465 1.00 0.00 C ATOM 191 O CYS A 14 5.529 -2.811 2.262 1.00 0.00 O ATOM 192 CB CYS A 14 2.586 -2.518 2.147 1.00 0.00 C ATOM 193 SG CYS A 14 3.456 -0.932 2.080 1.00 0.00 S ATOM 0 H CYS A 14 3.633 -1.811 4.326 1.00 0.00 H new ATOM 0 HA CYS A 14 2.875 -4.462 3.100 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.482 -2.930 1.143 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.579 -2.376 2.539 1.00 0.00 H new ATOM 0 HG CYS A 14 2.679 0.008 2.530 1.00 0.00 H new ATOM 198 N LEU A 15 5.101 -4.965 2.203 1.00 0.00 N ATOM 199 CA LEU A 15 6.451 -5.264 1.644 1.00 0.00 C ATOM 200 C LEU A 15 6.414 -5.232 0.111 1.00 0.00 C ATOM 201 O LEU A 15 7.325 -4.745 -0.529 1.00 0.00 O ATOM 202 CB LEU A 15 6.793 -6.674 2.137 1.00 0.00 C ATOM 203 CG LEU A 15 6.662 -6.752 3.661 1.00 0.00 C ATOM 204 CD1 LEU A 15 7.420 -7.978 4.172 1.00 0.00 C ATOM 205 CD2 LEU A 15 7.250 -5.491 4.301 1.00 0.00 C ATOM 0 H LEU A 15 4.503 -5.778 2.352 1.00 0.00 H new ATOM 0 HA LEU A 15 7.192 -4.531 1.962 1.00 0.00 H new ATOM 0 HB2 LEU A 15 6.128 -7.401 1.671 1.00 0.00 H new ATOM 0 HB3 LEU A 15 7.809 -6.934 1.839 1.00 0.00 H new ATOM 0 HG LEU A 15 5.608 -6.831 3.926 1.00 0.00 H new ATOM 0 HD11 LEU A 15 7.329 -8.036 5.257 1.00 0.00 H new ATOM 0 HD12 LEU A 15 7.000 -8.878 3.724 1.00 0.00 H new ATOM 0 HD13 LEU A 15 8.472 -7.894 3.901 1.00 0.00 H new ATOM 0 HD21 LEU A 15 7.153 -5.554 5.385 1.00 0.00 H new ATOM 0 HD22 LEU A 15 8.304 -5.406 4.035 1.00 0.00 H new ATOM 0 HD23 LEU A 15 6.712 -4.615 3.939 1.00 0.00 H new ATOM 217 N HIS A 16 5.372 -5.751 -0.482 1.00 0.00 N ATOM 218 CA HIS A 16 5.286 -5.753 -1.973 1.00 0.00 C ATOM 219 C HIS A 16 4.134 -4.858 -2.435 1.00 0.00 C ATOM 220 O HIS A 16 3.012 -5.302 -2.588 1.00 0.00 O ATOM 221 CB HIS A 16 5.015 -7.212 -2.357 1.00 0.00 C ATOM 222 CG HIS A 16 5.874 -8.122 -1.524 1.00 0.00 C ATOM 223 ND1 HIS A 16 5.605 -8.358 -0.188 1.00 0.00 N ATOM 224 CD2 HIS A 16 7.001 -8.849 -1.814 1.00 0.00 C ATOM 225 CE1 HIS A 16 6.549 -9.193 0.276 1.00 0.00 C ATOM 226 NE2 HIS A 16 7.427 -9.526 -0.674 1.00 0.00 N ATOM 0 H HIS A 16 4.578 -6.173 -0.000 1.00 0.00 H new ATOM 0 HA HIS A 16 6.195 -5.372 -2.438 1.00 0.00 H new ATOM 0 HB2 HIS A 16 3.962 -7.449 -2.204 1.00 0.00 H new ATOM 0 HB3 HIS A 16 5.226 -7.365 -3.415 1.00 0.00 H new ATOM 0 HD1 HIS A 16 4.830 -7.968 0.348 1.00 0.00 H new ATOM 0 HD2 HIS A 16 7.484 -8.890 -2.779 1.00 0.00 H new ATOM 0 HE1 HIS A 16 6.593 -9.552 1.294 1.00 0.00 H new ATOM 234 N GLY A 17 4.398 -3.600 -2.659 1.00 0.00 N ATOM 235 CA GLY A 17 3.314 -2.683 -3.110 1.00 0.00 C ATOM 236 C GLY A 17 3.818 -1.239 -3.088 1.00 0.00 C ATOM 237 O GLY A 17 4.999 -0.985 -2.968 1.00 0.00 O ATOM 0 H GLY A 17 5.316 -3.168 -2.549 1.00 0.00 H new ATOM 0 HA2 GLY A 17 2.993 -2.951 -4.117 1.00 0.00 H new ATOM 0 HA3 GLY A 17 2.445 -2.785 -2.461 1.00 0.00 H new ATOM 241 N GLN A 18 2.928 -0.292 -3.204 1.00 0.00 N ATOM 242 CA GLN A 18 3.352 1.139 -3.190 1.00 0.00 C ATOM 243 C GLN A 18 2.732 1.865 -1.993 1.00 0.00 C ATOM 244 O GLN A 18 1.781 1.399 -1.395 1.00 0.00 O ATOM 245 CB GLN A 18 2.822 1.722 -4.501 1.00 0.00 C ATOM 246 CG GLN A 18 3.624 1.156 -5.675 1.00 0.00 C ATOM 247 CD GLN A 18 4.169 2.310 -6.522 1.00 0.00 C ATOM 248 OE1 GLN A 18 3.599 2.653 -7.538 1.00 0.00 O ATOM 249 NE2 GLN A 18 5.255 2.925 -6.143 1.00 0.00 N ATOM 0 H GLN A 18 1.925 -0.446 -3.308 1.00 0.00 H new ATOM 0 HA GLN A 18 4.433 1.247 -3.102 1.00 0.00 H new ATOM 0 HB2 GLN A 18 1.766 1.479 -4.618 1.00 0.00 H new ATOM 0 HB3 GLN A 18 2.899 2.809 -4.485 1.00 0.00 H new ATOM 0 HG2 GLN A 18 4.445 0.542 -5.306 1.00 0.00 H new ATOM 0 HG3 GLN A 18 2.992 0.510 -6.284 1.00 0.00 H new ATOM 0 HE21 GLN A 18 5.733 2.636 -5.290 1.00 0.00 H new ATOM 0 HE22 GLN A 18 5.626 3.695 -6.700 1.00 0.00 H new ATOM 258 N CYS A 19 3.261 3.006 -1.641 1.00 0.00 N ATOM 259 CA CYS A 19 2.702 3.765 -0.485 1.00 0.00 C ATOM 260 C CYS A 19 1.756 4.862 -0.981 1.00 0.00 C ATOM 261 O CYS A 19 2.032 5.541 -1.949 1.00 0.00 O ATOM 262 CB CYS A 19 3.916 4.376 0.213 1.00 0.00 C ATOM 263 SG CYS A 19 3.880 3.944 1.971 1.00 0.00 S ATOM 0 H CYS A 19 4.056 3.446 -2.104 1.00 0.00 H new ATOM 0 HA CYS A 19 2.125 3.129 0.187 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.835 4.009 -0.244 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.911 5.459 0.093 1.00 0.00 H new ATOM 0 HG CYS A 19 3.347 4.918 2.646 1.00 0.00 H new ATOM 268 N ILE A 20 0.641 5.037 -0.325 1.00 0.00 N ATOM 269 CA ILE A 20 -0.327 6.084 -0.759 1.00 0.00 C ATOM 270 C ILE A 20 -0.968 6.751 0.464 1.00 0.00 C ATOM 271 O ILE A 20 -0.773 6.326 1.585 1.00 0.00 O ATOM 272 CB ILE A 20 -1.382 5.327 -1.569 1.00 0.00 C ATOM 273 CG1 ILE A 20 -0.692 4.365 -2.540 1.00 0.00 C ATOM 274 CG2 ILE A 20 -2.230 6.321 -2.359 1.00 0.00 C ATOM 275 CD1 ILE A 20 0.086 5.164 -3.586 1.00 0.00 C ATOM 0 H ILE A 20 0.358 4.499 0.494 1.00 0.00 H new ATOM 0 HA ILE A 20 0.148 6.875 -1.340 1.00 0.00 H new ATOM 0 HB ILE A 20 -2.020 4.762 -0.890 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -0.017 3.705 -1.996 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -1.433 3.731 -3.028 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -2.981 5.781 -2.936 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -2.725 7.006 -1.670 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -1.591 6.887 -3.036 1.00 0.00 H new ATOM 0 HD11 ILE A 20 0.577 4.478 -4.277 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -0.601 5.806 -4.138 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.837 5.778 -3.090 1.00 0.00 H new ATOM 287 N TYR A 21 -1.732 7.790 0.260 1.00 0.00 N ATOM 288 CA TYR A 21 -2.384 8.477 1.413 1.00 0.00 C ATOM 289 C TYR A 21 -3.852 8.755 1.089 1.00 0.00 C ATOM 290 O TYR A 21 -4.182 9.186 0.002 1.00 0.00 O ATOM 291 CB TYR A 21 -1.617 9.786 1.576 1.00 0.00 C ATOM 292 CG TYR A 21 -2.306 10.649 2.605 1.00 0.00 C ATOM 293 CD1 TYR A 21 -3.379 11.466 2.230 1.00 0.00 C ATOM 294 CD2 TYR A 21 -1.876 10.628 3.938 1.00 0.00 C ATOM 295 CE1 TYR A 21 -4.020 12.263 3.185 1.00 0.00 C ATOM 296 CE2 TYR A 21 -2.517 11.427 4.893 1.00 0.00 C ATOM 297 CZ TYR A 21 -3.589 12.244 4.517 1.00 0.00 C ATOM 298 OH TYR A 21 -4.221 13.030 5.458 1.00 0.00 O ATOM 0 H TYR A 21 -1.933 8.193 -0.655 1.00 0.00 H new ATOM 0 HA TYR A 21 -2.363 7.877 2.323 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -0.591 9.583 1.884 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -1.565 10.311 0.622 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -3.712 11.481 1.203 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -1.050 9.996 4.229 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -4.848 12.893 2.894 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -2.184 11.413 5.920 1.00 0.00 H new ATOM 0 HH TYR A 21 -3.799 12.897 6.332 1.00 0.00 H new ATOM 308 N LEU A 22 -4.740 8.508 2.012 1.00 0.00 N ATOM 309 CA LEU A 22 -6.181 8.759 1.728 1.00 0.00 C ATOM 310 C LEU A 22 -6.634 10.095 2.323 1.00 0.00 C ATOM 311 O LEU A 22 -6.365 10.403 3.467 1.00 0.00 O ATOM 312 CB LEU A 22 -6.915 7.594 2.382 1.00 0.00 C ATOM 313 CG LEU A 22 -7.178 6.523 1.328 1.00 0.00 C ATOM 314 CD1 LEU A 22 -8.224 7.030 0.333 1.00 0.00 C ATOM 315 CD2 LEU A 22 -5.877 6.214 0.582 1.00 0.00 C ATOM 0 H LEU A 22 -4.533 8.146 2.943 1.00 0.00 H new ATOM 0 HA LEU A 22 -6.382 8.823 0.659 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -6.319 7.183 3.197 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -7.855 7.936 2.815 1.00 0.00 H new ATOM 0 HG LEU A 22 -7.546 5.619 1.813 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -8.411 6.264 -0.420 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -9.151 7.254 0.862 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -7.856 7.934 -0.153 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -6.063 5.449 -0.172 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -5.512 7.119 0.098 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -5.129 5.853 1.288 1.00 0.00 H new ATOM 327 N VAL A 23 -7.319 10.888 1.544 1.00 0.00 N ATOM 328 CA VAL A 23 -7.796 12.209 2.049 1.00 0.00 C ATOM 329 C VAL A 23 -9.193 12.082 2.663 1.00 0.00 C ATOM 330 O VAL A 23 -9.583 12.865 3.506 1.00 0.00 O ATOM 331 CB VAL A 23 -7.831 13.115 0.822 1.00 0.00 C ATOM 332 CG1 VAL A 23 -8.820 12.554 -0.200 1.00 0.00 C ATOM 333 CG2 VAL A 23 -8.269 14.519 1.244 1.00 0.00 C ATOM 0 H VAL A 23 -7.570 10.678 0.578 1.00 0.00 H new ATOM 0 HA VAL A 23 -7.147 12.603 2.831 1.00 0.00 H new ATOM 0 HB VAL A 23 -6.839 13.162 0.373 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -8.844 13.202 -1.076 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -8.507 11.553 -0.497 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -9.814 12.507 0.244 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -8.295 15.170 0.370 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -9.262 14.471 1.691 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -7.562 14.917 1.972 1.00 0.00 H new ATOM 343 N ASP A 24 -9.949 11.097 2.258 1.00 0.00 N ATOM 344 CA ASP A 24 -11.314 10.925 2.837 1.00 0.00 C ATOM 345 C ASP A 24 -11.186 10.280 4.218 1.00 0.00 C ATOM 346 O ASP A 24 -12.098 10.298 5.021 1.00 0.00 O ATOM 347 CB ASP A 24 -12.046 9.993 1.871 1.00 0.00 C ATOM 348 CG ASP A 24 -12.075 10.624 0.477 1.00 0.00 C ATOM 349 OD1 ASP A 24 -12.978 11.403 0.219 1.00 0.00 O ATOM 350 OD2 ASP A 24 -11.193 10.318 -0.308 1.00 0.00 O ATOM 0 H ASP A 24 -9.683 10.407 1.555 1.00 0.00 H new ATOM 0 HA ASP A 24 -11.848 11.867 2.957 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -11.546 9.025 1.833 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -13.062 9.813 2.222 1.00 0.00 H new ATOM 355 N MET A 25 -10.037 9.736 4.496 1.00 0.00 N ATOM 356 CA MET A 25 -9.783 9.106 5.815 1.00 0.00 C ATOM 357 C MET A 25 -8.310 9.315 6.156 1.00 0.00 C ATOM 358 O MET A 25 -7.534 8.383 6.174 1.00 0.00 O ATOM 359 CB MET A 25 -10.095 7.621 5.624 1.00 0.00 C ATOM 360 CG MET A 25 -11.035 7.148 6.735 1.00 0.00 C ATOM 361 SD MET A 25 -11.695 5.516 6.314 1.00 0.00 S ATOM 362 CE MET A 25 -11.637 4.811 7.981 1.00 0.00 C ATOM 0 H MET A 25 -9.248 9.702 3.850 1.00 0.00 H new ATOM 0 HA MET A 25 -10.385 9.524 6.622 1.00 0.00 H new ATOM 0 HB2 MET A 25 -10.556 7.458 4.650 1.00 0.00 H new ATOM 0 HB3 MET A 25 -9.173 7.040 5.642 1.00 0.00 H new ATOM 0 HG2 MET A 25 -10.500 7.102 7.683 1.00 0.00 H new ATOM 0 HG3 MET A 25 -11.851 7.860 6.863 1.00 0.00 H new ATOM 0 HE1 MET A 25 -12.007 3.786 7.956 1.00 0.00 H new ATOM 0 HE2 MET A 25 -10.609 4.817 8.343 1.00 0.00 H new ATOM 0 HE3 MET A 25 -12.260 5.405 8.649 1.00 0.00 H new ATOM 372 N SER A 26 -7.930 10.550 6.387 1.00 0.00 N ATOM 373 CA SER A 26 -6.503 10.886 6.694 1.00 0.00 C ATOM 374 C SER A 26 -5.791 9.721 7.380 1.00 0.00 C ATOM 375 O SER A 26 -5.756 9.616 8.590 1.00 0.00 O ATOM 376 CB SER A 26 -6.577 12.097 7.622 1.00 0.00 C ATOM 377 OG SER A 26 -7.371 11.773 8.756 1.00 0.00 O ATOM 0 H SER A 26 -8.560 11.352 6.375 1.00 0.00 H new ATOM 0 HA SER A 26 -5.933 11.092 5.788 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.575 12.390 7.937 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.007 12.948 7.094 1.00 0.00 H new ATOM 0 HG SER A 26 -7.035 10.949 9.166 1.00 0.00 H new ATOM 383 N GLN A 27 -5.222 8.847 6.599 1.00 0.00 N ATOM 384 CA GLN A 27 -4.503 7.677 7.167 1.00 0.00 C ATOM 385 C GLN A 27 -3.551 7.105 6.113 1.00 0.00 C ATOM 386 O GLN A 27 -3.812 7.174 4.924 1.00 0.00 O ATOM 387 CB GLN A 27 -5.604 6.670 7.517 1.00 0.00 C ATOM 388 CG GLN A 27 -5.009 5.262 7.614 1.00 0.00 C ATOM 389 CD GLN A 27 -5.461 4.603 8.918 1.00 0.00 C ATOM 390 OE1 GLN A 27 -4.728 4.584 9.888 1.00 0.00 O ATOM 391 NE2 GLN A 27 -6.644 4.057 8.984 1.00 0.00 N ATOM 0 H GLN A 27 -5.225 8.895 5.580 1.00 0.00 H new ATOM 0 HA GLN A 27 -3.901 7.929 8.040 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -6.071 6.943 8.463 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -6.385 6.693 6.757 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -5.328 4.662 6.762 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -3.921 5.313 7.579 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -7.259 4.073 8.170 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -6.954 3.614 9.849 1.00 0.00 H new ATOM 400 N ASN A 28 -2.452 6.543 6.534 1.00 0.00 N ATOM 401 CA ASN A 28 -1.492 5.968 5.553 1.00 0.00 C ATOM 402 C ASN A 28 -2.181 4.880 4.727 1.00 0.00 C ATOM 403 O ASN A 28 -3.167 4.303 5.140 1.00 0.00 O ATOM 404 CB ASN A 28 -0.369 5.371 6.401 1.00 0.00 C ATOM 405 CG ASN A 28 0.985 5.790 5.824 1.00 0.00 C ATOM 406 OD1 ASN A 28 1.379 6.934 5.940 1.00 0.00 O ATOM 407 ND2 ASN A 28 1.717 4.907 5.202 1.00 0.00 N ATOM 0 H ASN A 28 -2.178 6.457 7.513 1.00 0.00 H new ATOM 0 HA ASN A 28 -1.116 6.713 4.851 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -0.458 5.712 7.433 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -0.449 4.284 6.416 1.00 0.00 H new ATOM 0 HD21 ASN A 28 2.620 5.177 4.813 1.00 0.00 H new ATOM 0 HD22 ASN A 28 1.386 3.947 5.105 1.00 0.00 H new ATOM 414 N TYR A 29 -1.668 4.596 3.564 1.00 0.00 N ATOM 415 CA TYR A 29 -2.290 3.546 2.709 1.00 0.00 C ATOM 416 C TYR A 29 -1.197 2.697 2.058 1.00 0.00 C ATOM 417 O TYR A 29 -0.059 3.109 1.958 1.00 0.00 O ATOM 418 CB TYR A 29 -3.080 4.316 1.651 1.00 0.00 C ATOM 419 CG TYR A 29 -4.023 3.374 0.939 1.00 0.00 C ATOM 420 CD1 TYR A 29 -3.521 2.441 0.025 1.00 0.00 C ATOM 421 CD2 TYR A 29 -5.398 3.436 1.195 1.00 0.00 C ATOM 422 CE1 TYR A 29 -4.396 1.569 -0.635 1.00 0.00 C ATOM 423 CE2 TYR A 29 -6.272 2.564 0.535 1.00 0.00 C ATOM 424 CZ TYR A 29 -5.771 1.631 -0.381 1.00 0.00 C ATOM 425 OH TYR A 29 -6.633 0.772 -1.031 1.00 0.00 O ATOM 0 H TYR A 29 -0.843 5.046 3.167 1.00 0.00 H new ATOM 0 HA TYR A 29 -2.929 2.867 3.274 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -3.642 5.125 2.119 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -2.398 4.774 0.935 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -2.460 2.393 -0.171 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -5.784 4.156 1.901 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -4.009 0.848 -1.340 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -7.333 2.611 0.732 1.00 0.00 H new ATOM 0 HH TYR A 29 -7.552 0.948 -0.739 1.00 0.00 H new ATOM 435 N CYS A 30 -1.526 1.516 1.616 1.00 0.00 N ATOM 436 CA CYS A 30 -0.491 0.654 0.978 1.00 0.00 C ATOM 437 C CYS A 30 -1.136 -0.319 -0.011 1.00 0.00 C ATOM 438 O CYS A 30 -1.783 -1.272 0.374 1.00 0.00 O ATOM 439 CB CYS A 30 0.154 -0.110 2.133 1.00 0.00 C ATOM 440 SG CYS A 30 1.340 0.965 2.978 1.00 0.00 S ATOM 0 H CYS A 30 -2.461 1.111 1.668 1.00 0.00 H new ATOM 0 HA CYS A 30 0.236 1.239 0.414 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.611 -0.447 2.833 1.00 0.00 H new ATOM 0 HB3 CYS A 30 0.657 -1.001 1.758 1.00 0.00 H new ATOM 0 HG CYS A 30 1.000 2.208 2.803 1.00 0.00 H new ATOM 445 N ARG A 31 -0.955 -0.093 -1.284 1.00 0.00 N ATOM 446 CA ARG A 31 -1.551 -1.017 -2.292 1.00 0.00 C ATOM 447 C ARG A 31 -0.641 -2.234 -2.469 1.00 0.00 C ATOM 448 O ARG A 31 0.517 -2.108 -2.815 1.00 0.00 O ATOM 449 CB ARG A 31 -1.629 -0.208 -3.590 1.00 0.00 C ATOM 450 CG ARG A 31 -1.867 -1.154 -4.768 1.00 0.00 C ATOM 451 CD ARG A 31 -3.011 -2.112 -4.430 1.00 0.00 C ATOM 452 NE ARG A 31 -4.209 -1.241 -4.275 1.00 0.00 N ATOM 453 CZ ARG A 31 -5.323 -1.550 -4.880 1.00 0.00 C ATOM 454 NH1 ARG A 31 -5.490 -1.243 -6.138 1.00 0.00 N ATOM 455 NH2 ARG A 31 -6.271 -2.164 -4.228 1.00 0.00 N ATOM 0 H ARG A 31 -0.423 0.688 -1.669 1.00 0.00 H new ATOM 0 HA ARG A 31 -2.533 -1.384 -1.993 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -2.436 0.522 -3.528 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -0.705 0.350 -3.739 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -2.110 -0.582 -5.664 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -0.959 -1.717 -4.985 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -3.157 -2.847 -5.221 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -2.805 -2.666 -3.514 1.00 0.00 H new ATOM 0 HE ARG A 31 -4.159 -0.403 -3.696 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -4.749 -0.761 -6.648 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -6.361 -1.485 -6.611 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -6.142 -2.403 -3.245 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -7.142 -2.405 -4.701 1.00 0.00 H new ATOM 469 N CYS A 32 -1.150 -3.410 -2.227 1.00 0.00 N ATOM 470 CA CYS A 32 -0.300 -4.629 -2.373 1.00 0.00 C ATOM 471 C CYS A 32 -0.180 -5.027 -3.846 1.00 0.00 C ATOM 472 O CYS A 32 -0.857 -4.492 -4.702 1.00 0.00 O ATOM 473 CB CYS A 32 -1.014 -5.728 -1.579 1.00 0.00 C ATOM 474 SG CYS A 32 -0.864 -5.383 0.192 1.00 0.00 S ATOM 0 H CYS A 32 -2.112 -3.581 -1.936 1.00 0.00 H new ATOM 0 HA CYS A 32 0.712 -4.459 -2.006 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.065 -5.774 -1.864 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.578 -6.700 -1.810 1.00 0.00 H new ATOM 0 HG CYS A 32 0.390 -5.233 0.500 1.00 0.00 H new ATOM 479 N GLU A 33 0.680 -5.961 -4.145 1.00 0.00 N ATOM 480 CA GLU A 33 0.850 -6.396 -5.560 1.00 0.00 C ATOM 481 C GLU A 33 -0.274 -7.357 -5.952 1.00 0.00 C ATOM 482 O GLU A 33 -0.378 -8.451 -5.433 1.00 0.00 O ATOM 483 CB GLU A 33 2.204 -7.105 -5.595 1.00 0.00 C ATOM 484 CG GLU A 33 2.301 -7.973 -6.852 1.00 0.00 C ATOM 485 CD GLU A 33 3.751 -8.419 -7.056 1.00 0.00 C ATOM 486 OE1 GLU A 33 4.373 -8.807 -6.081 1.00 0.00 O ATOM 487 OE2 GLU A 33 4.212 -8.366 -8.184 1.00 0.00 O ATOM 0 H GLU A 33 1.273 -6.443 -3.469 1.00 0.00 H new ATOM 0 HA GLU A 33 0.812 -5.561 -6.260 1.00 0.00 H new ATOM 0 HB2 GLU A 33 3.010 -6.371 -5.585 1.00 0.00 H new ATOM 0 HB3 GLU A 33 2.325 -7.723 -4.705 1.00 0.00 H new ATOM 0 HG2 GLU A 33 1.652 -8.843 -6.756 1.00 0.00 H new ATOM 0 HG3 GLU A 33 1.956 -7.412 -7.721 1.00 0.00 H new ATOM 494 N VAL A 34 -1.112 -6.957 -6.866 1.00 0.00 N ATOM 495 CA VAL A 34 -2.226 -7.850 -7.293 1.00 0.00 C ATOM 496 C VAL A 34 -1.686 -9.255 -7.568 1.00 0.00 C ATOM 497 O VAL A 34 -1.074 -9.508 -8.587 1.00 0.00 O ATOM 498 CB VAL A 34 -2.771 -7.220 -8.575 1.00 0.00 C ATOM 499 CG1 VAL A 34 -3.980 -8.020 -9.063 1.00 0.00 C ATOM 500 CG2 VAL A 34 -3.200 -5.778 -8.292 1.00 0.00 C ATOM 0 H VAL A 34 -1.075 -6.052 -7.336 1.00 0.00 H new ATOM 0 HA VAL A 34 -3.000 -7.947 -6.532 1.00 0.00 H new ATOM 0 HB VAL A 34 -1.995 -7.227 -9.340 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -4.369 -7.571 -9.977 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -3.679 -9.048 -9.263 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -4.755 -8.012 -8.297 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -3.589 -5.328 -9.206 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.976 -5.773 -7.526 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.341 -5.205 -7.942 1.00 0.00 H new ATOM 510 N GLY A 35 -1.906 -10.170 -6.665 1.00 0.00 N ATOM 511 CA GLY A 35 -1.401 -11.557 -6.875 1.00 0.00 C ATOM 512 C GLY A 35 -0.998 -12.171 -5.530 1.00 0.00 C ATOM 513 O GLY A 35 -0.742 -13.354 -5.432 1.00 0.00 O ATOM 0 H GLY A 35 -2.412 -10.019 -5.793 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -2.171 -12.167 -7.348 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -0.546 -11.544 -7.550 1.00 0.00 H new ATOM 517 N TYR A 36 -0.941 -11.379 -4.491 1.00 0.00 N ATOM 518 CA TYR A 36 -0.556 -11.929 -3.160 1.00 0.00 C ATOM 519 C TYR A 36 -1.756 -12.633 -2.522 1.00 0.00 C ATOM 520 O TYR A 36 -2.842 -12.634 -3.067 1.00 0.00 O ATOM 521 CB TYR A 36 -0.134 -10.714 -2.334 1.00 0.00 C ATOM 522 CG TYR A 36 1.352 -10.778 -2.089 1.00 0.00 C ATOM 523 CD1 TYR A 36 1.845 -11.507 -1.001 1.00 0.00 C ATOM 524 CD2 TYR A 36 2.237 -10.118 -2.951 1.00 0.00 C ATOM 525 CE1 TYR A 36 3.223 -11.579 -0.775 1.00 0.00 C ATOM 526 CE2 TYR A 36 3.617 -10.189 -2.722 1.00 0.00 C ATOM 527 CZ TYR A 36 4.110 -10.920 -1.635 1.00 0.00 C ATOM 528 OH TYR A 36 5.470 -10.991 -1.411 1.00 0.00 O ATOM 0 H TYR A 36 -1.144 -10.379 -4.507 1.00 0.00 H new ATOM 0 HA TYR A 36 0.245 -12.665 -3.227 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -0.389 -9.794 -2.860 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -0.671 -10.699 -1.386 1.00 0.00 H new ATOM 0 HD1 TYR A 36 1.161 -12.014 -0.336 1.00 0.00 H new ATOM 0 HD2 TYR A 36 1.856 -9.555 -3.791 1.00 0.00 H new ATOM 0 HE1 TYR A 36 3.604 -12.143 0.064 1.00 0.00 H new ATOM 0 HE2 TYR A 36 4.301 -9.679 -3.385 1.00 0.00 H new ATOM 0 HH TYR A 36 5.925 -11.246 -2.240 1.00 0.00 H new ATOM 538 N THR A 37 -1.576 -13.242 -1.381 1.00 0.00 N ATOM 539 CA THR A 37 -2.731 -13.950 -0.741 1.00 0.00 C ATOM 540 C THR A 37 -3.113 -13.284 0.584 1.00 0.00 C ATOM 541 O THR A 37 -3.584 -13.923 1.503 1.00 0.00 O ATOM 542 CB THR A 37 -2.273 -15.405 -0.523 1.00 0.00 C ATOM 543 OG1 THR A 37 -2.864 -15.920 0.661 1.00 0.00 O ATOM 544 CG2 THR A 37 -0.747 -15.482 -0.402 1.00 0.00 C ATOM 0 H THR A 37 -0.695 -13.282 -0.868 1.00 0.00 H new ATOM 0 HA THR A 37 -3.620 -13.910 -1.370 1.00 0.00 H new ATOM 0 HB THR A 37 -2.587 -15.997 -1.382 1.00 0.00 H new ATOM 0 HG1 THR A 37 -2.278 -16.603 1.049 1.00 0.00 H new ATOM 0 HG21 THR A 37 -0.446 -16.518 -0.249 1.00 0.00 H new ATOM 0 HG22 THR A 37 -0.290 -15.103 -1.316 1.00 0.00 H new ATOM 0 HG23 THR A 37 -0.418 -14.880 0.445 1.00 0.00 H new ATOM 552 N GLY A 38 -2.930 -12.000 0.687 1.00 0.00 N ATOM 553 CA GLY A 38 -3.299 -11.302 1.951 1.00 0.00 C ATOM 554 C GLY A 38 -3.464 -9.807 1.686 1.00 0.00 C ATOM 555 O GLY A 38 -2.958 -9.278 0.716 1.00 0.00 O ATOM 0 H GLY A 38 -2.543 -11.404 -0.044 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -4.226 -11.715 2.348 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -2.529 -11.464 2.705 1.00 0.00 H new ATOM 559 N VAL A 39 -4.160 -9.117 2.549 1.00 0.00 N ATOM 560 CA VAL A 39 -4.347 -7.650 2.357 1.00 0.00 C ATOM 561 C VAL A 39 -3.174 -6.897 2.990 1.00 0.00 C ATOM 562 O VAL A 39 -3.337 -5.844 3.574 1.00 0.00 O ATOM 563 CB VAL A 39 -5.652 -7.319 3.082 1.00 0.00 C ATOM 564 CG1 VAL A 39 -5.475 -7.551 4.583 1.00 0.00 C ATOM 565 CG2 VAL A 39 -6.014 -5.853 2.833 1.00 0.00 C ATOM 0 H VAL A 39 -4.607 -9.506 3.379 1.00 0.00 H new ATOM 0 HA VAL A 39 -4.386 -7.365 1.306 1.00 0.00 H new ATOM 0 HB VAL A 39 -6.449 -7.961 2.707 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -6.405 -7.315 5.100 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -5.215 -8.594 4.762 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -4.678 -6.909 4.959 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -6.944 -5.615 3.349 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -5.216 -5.212 3.209 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -6.140 -5.686 1.763 1.00 0.00 H new ATOM 575 N ARG A 40 -1.994 -7.442 2.886 1.00 0.00 N ATOM 576 CA ARG A 40 -0.801 -6.784 3.483 1.00 0.00 C ATOM 577 C ARG A 40 0.451 -7.140 2.678 1.00 0.00 C ATOM 578 O ARG A 40 1.559 -6.942 3.129 1.00 0.00 O ATOM 579 CB ARG A 40 -0.722 -7.361 4.897 1.00 0.00 C ATOM 580 CG ARG A 40 0.475 -6.753 5.650 1.00 0.00 C ATOM 581 CD ARG A 40 1.696 -7.703 5.680 1.00 0.00 C ATOM 582 NE ARG A 40 1.184 -9.083 5.433 1.00 0.00 N ATOM 583 CZ ARG A 40 1.019 -9.907 6.432 1.00 0.00 C ATOM 584 NH1 ARG A 40 0.912 -9.446 7.649 1.00 0.00 N ATOM 585 NH2 ARG A 40 0.956 -11.192 6.216 1.00 0.00 N ATOM 0 H ARG A 40 -1.805 -8.323 2.408 1.00 0.00 H new ATOM 0 HA ARG A 40 -0.871 -5.696 3.486 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -1.646 -7.151 5.436 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -0.620 -8.445 4.851 1.00 0.00 H new ATOM 0 HG2 ARG A 40 0.760 -5.814 5.176 1.00 0.00 H new ATOM 0 HG3 ARG A 40 0.176 -6.517 6.671 1.00 0.00 H new ATOM 0 HD2 ARG A 40 2.423 -7.420 4.919 1.00 0.00 H new ATOM 0 HD3 ARG A 40 2.204 -7.647 6.643 1.00 0.00 H new ATOM 0 HE ARG A 40 0.963 -9.382 4.483 1.00 0.00 H new ATOM 0 HH11 ARG A 40 0.957 -8.441 7.820 1.00 0.00 H new ATOM 0 HH12 ARG A 40 0.783 -10.091 8.429 1.00 0.00 H new ATOM 0 HH21 ARG A 40 1.036 -11.554 5.266 1.00 0.00 H new ATOM 0 HH22 ARG A 40 0.827 -11.835 6.997 1.00 0.00 H new ATOM 599 N CYS A 41 0.275 -7.664 1.487 1.00 0.00 N ATOM 600 CA CYS A 41 1.444 -8.052 0.634 1.00 0.00 C ATOM 601 C CYS A 41 2.611 -8.525 1.503 1.00 0.00 C ATOM 602 O CYS A 41 3.475 -7.756 1.873 1.00 0.00 O ATOM 603 CB CYS A 41 1.829 -6.800 -0.166 1.00 0.00 C ATOM 604 SG CYS A 41 2.034 -5.380 0.936 1.00 0.00 S ATOM 0 H CYS A 41 -0.637 -7.841 1.066 1.00 0.00 H new ATOM 0 HA CYS A 41 1.192 -8.878 -0.031 1.00 0.00 H new ATOM 0 HB2 CYS A 41 2.755 -6.981 -0.712 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.059 -6.584 -0.907 1.00 0.00 H new ATOM 0 HG CYS A 41 2.121 -5.794 2.165 1.00 0.00 H new ATOM 609 N GLU A 42 2.636 -9.786 1.835 1.00 0.00 N ATOM 610 CA GLU A 42 3.741 -10.312 2.684 1.00 0.00 C ATOM 611 C GLU A 42 3.991 -11.789 2.374 1.00 0.00 C ATOM 612 O GLU A 42 5.118 -12.242 2.345 1.00 0.00 O ATOM 613 CB GLU A 42 3.253 -10.140 4.123 1.00 0.00 C ATOM 614 CG GLU A 42 4.310 -10.678 5.089 1.00 0.00 C ATOM 615 CD GLU A 42 4.652 -9.604 6.123 1.00 0.00 C ATOM 616 OE1 GLU A 42 3.858 -9.407 7.028 1.00 0.00 O ATOM 617 OE2 GLU A 42 5.701 -8.996 5.991 1.00 0.00 O ATOM 0 H GLU A 42 1.938 -10.475 1.555 1.00 0.00 H new ATOM 0 HA GLU A 42 4.681 -9.789 2.508 1.00 0.00 H new ATOM 0 HB2 GLU A 42 3.059 -9.087 4.329 1.00 0.00 H new ATOM 0 HB3 GLU A 42 2.312 -10.671 4.265 1.00 0.00 H new ATOM 0 HG2 GLU A 42 3.939 -11.573 5.588 1.00 0.00 H new ATOM 0 HG3 GLU A 42 5.206 -10.967 4.540 1.00 0.00 H new ATOM 624 N HIS A 43 2.953 -12.549 2.143 1.00 0.00 N ATOM 625 CA HIS A 43 3.159 -13.993 1.838 1.00 0.00 C ATOM 626 C HIS A 43 2.587 -14.343 0.457 1.00 0.00 C ATOM 627 O HIS A 43 1.455 -14.029 0.123 1.00 0.00 O ATOM 628 CB HIS A 43 2.479 -14.751 2.992 1.00 0.00 C ATOM 629 CG HIS A 43 1.100 -15.232 2.631 1.00 0.00 C ATOM 630 ND1 HIS A 43 -0.036 -14.484 2.901 1.00 0.00 N ATOM 631 CD2 HIS A 43 0.652 -16.416 2.101 1.00 0.00 C ATOM 632 CE1 HIS A 43 -1.102 -15.225 2.545 1.00 0.00 C ATOM 633 NE2 HIS A 43 -0.738 -16.412 2.052 1.00 0.00 N ATOM 0 H HIS A 43 1.982 -12.236 2.152 1.00 0.00 H new ATOM 0 HA HIS A 43 4.212 -14.268 1.777 1.00 0.00 H new ATOM 0 HB2 HIS A 43 3.095 -15.604 3.275 1.00 0.00 H new ATOM 0 HB3 HIS A 43 2.417 -14.099 3.864 1.00 0.00 H new ATOM 0 HD1 HIS A 43 -0.060 -13.544 3.297 1.00 0.00 H new ATOM 0 HD2 HIS A 43 1.283 -17.228 1.772 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -2.127 -14.899 2.646 1.00 0.00 H new ATOM 641 N PHE A 44 3.398 -14.971 -0.353 1.00 0.00 N ATOM 642 CA PHE A 44 2.975 -15.346 -1.732 1.00 0.00 C ATOM 643 C PHE A 44 2.268 -16.704 -1.716 1.00 0.00 C ATOM 644 O PHE A 44 2.769 -17.672 -1.182 1.00 0.00 O ATOM 645 CB PHE A 44 4.297 -15.416 -2.506 1.00 0.00 C ATOM 646 CG PHE A 44 4.054 -15.562 -3.994 1.00 0.00 C ATOM 647 CD1 PHE A 44 3.246 -14.644 -4.678 1.00 0.00 C ATOM 648 CD2 PHE A 44 4.662 -16.613 -4.693 1.00 0.00 C ATOM 649 CE1 PHE A 44 3.047 -14.778 -6.058 1.00 0.00 C ATOM 650 CE2 PHE A 44 4.460 -16.747 -6.072 1.00 0.00 C ATOM 651 CZ PHE A 44 3.654 -15.829 -6.754 1.00 0.00 C ATOM 0 H PHE A 44 4.351 -15.244 -0.112 1.00 0.00 H new ATOM 0 HA PHE A 44 2.270 -14.644 -2.176 1.00 0.00 H new ATOM 0 HB2 PHE A 44 4.880 -14.515 -2.317 1.00 0.00 H new ATOM 0 HB3 PHE A 44 4.887 -16.259 -2.147 1.00 0.00 H new ATOM 0 HD1 PHE A 44 2.777 -13.833 -4.141 1.00 0.00 H new ATOM 0 HD2 PHE A 44 5.287 -17.320 -4.168 1.00 0.00 H new ATOM 0 HE1 PHE A 44 2.425 -14.070 -6.585 1.00 0.00 H new ATOM 0 HE2 PHE A 44 4.927 -17.559 -6.609 1.00 0.00 H new ATOM 0 HZ PHE A 44 3.500 -15.932 -7.818 1.00 0.00 H new ATOM 661 N PHE A 45 1.099 -16.773 -2.290 1.00 0.00 N ATOM 662 CA PHE A 45 0.342 -18.057 -2.304 1.00 0.00 C ATOM 663 C PHE A 45 0.603 -18.809 -3.615 1.00 0.00 C ATOM 664 O PHE A 45 -0.008 -19.822 -3.891 1.00 0.00 O ATOM 665 CB PHE A 45 -1.126 -17.622 -2.174 1.00 0.00 C ATOM 666 CG PHE A 45 -2.017 -18.409 -3.111 1.00 0.00 C ATOM 667 CD1 PHE A 45 -2.440 -19.697 -2.762 1.00 0.00 C ATOM 668 CD2 PHE A 45 -2.417 -17.846 -4.327 1.00 0.00 C ATOM 669 CE1 PHE A 45 -3.264 -20.422 -3.631 1.00 0.00 C ATOM 670 CE2 PHE A 45 -3.241 -18.570 -5.197 1.00 0.00 C ATOM 671 CZ PHE A 45 -3.664 -19.859 -4.848 1.00 0.00 C ATOM 0 H PHE A 45 0.633 -15.992 -2.752 1.00 0.00 H new ATOM 0 HA PHE A 45 0.632 -18.742 -1.507 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -1.460 -17.764 -1.146 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -1.213 -16.558 -2.394 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -2.131 -20.131 -1.823 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -2.090 -16.852 -4.595 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -3.591 -21.416 -3.362 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -3.550 -18.135 -6.136 1.00 0.00 H new ATOM 0 HZ PHE A 45 -4.299 -20.419 -5.519 1.00 0.00 H new ATOM 681 N LEU A 46 1.495 -18.319 -4.427 1.00 0.00 N ATOM 682 CA LEU A 46 1.779 -19.005 -5.717 1.00 0.00 C ATOM 683 C LEU A 46 3.278 -19.279 -5.858 1.00 0.00 C ATOM 684 O LEU A 46 3.928 -19.446 -4.838 1.00 0.00 O ATOM 685 CB LEU A 46 1.304 -18.022 -6.787 1.00 0.00 C ATOM 686 CG LEU A 46 -0.224 -17.986 -6.804 1.00 0.00 C ATOM 687 CD1 LEU A 46 -0.698 -16.537 -6.918 1.00 0.00 C ATOM 688 CD2 LEU A 46 -0.739 -18.788 -8.001 1.00 0.00 C ATOM 689 OXT LEU A 46 3.751 -19.317 -6.982 1.00 0.00 O ATOM 0 H LEU A 46 2.040 -17.474 -4.254 1.00 0.00 H new ATOM 0 HA LEU A 46 1.280 -19.971 -5.795 1.00 0.00 H new ATOM 0 HB2 LEU A 46 1.700 -17.027 -6.583 1.00 0.00 H new ATOM 0 HB3 LEU A 46 1.682 -18.321 -7.765 1.00 0.00 H new ATOM 0 HG LEU A 46 -0.609 -18.422 -5.882 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -1.788 -16.511 -6.930 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -0.331 -15.966 -6.065 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -0.314 -16.100 -7.840 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -1.829 -18.763 -8.014 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -0.355 -18.352 -8.923 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -0.401 -19.821 -7.920 1.00 0.00 H new TER 701 LEU A 46