USER MOD reduce.3.24.130724 H: found=0, std=0, add=332, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 325 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 32 CYS SG : rot -68:sc= -1.24! USER MOD Set 1.2: A 41 CYS SG : rot -26:sc= -6.41! USER MOD Set 2.1: A 16 HIS :FLIP no HE2:sc= -12.9! C(o=-15!,f=-14!) USER MOD Set 2.2: A 36 TYR OH : rot 38:sc= -1.33! USER MOD Set 3.1: A 14 CYS SG : rot -160:sc= -0.497! USER MOD Set 3.2: A 30 CYS SG : rot -138:sc= 0.649 USER MOD Set 4.1: A 6 CYS SG : rot 152:sc= 0.0861! USER MOD Set 4.2: A 19 CYS SG : rot -96:sc= -4.03! USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.96 USER MOD Single : A 5 LYS NZ :NH3+ -144:sc= -0.0359 (180deg=-0.825) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 MET CE :methyl -163:sc= -0.0408 (180deg=-0.6) USER MOD Single : A 11 ASN : amide:sc= -3.7! C(o=-3.7!,f=-5!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 TYR OH : rot 180:sc= -0.054 USER MOD Single : A 25 MET CE :methyl 146:sc= -0.188 (180deg=-0.994) USER MOD Single : A 26 SER OG : rot 54:sc= 0.098 USER MOD Single : A 27 GLN : amide:sc= -0.0692 X(o=-0.069,f=0) USER MOD Single : A 28 ASN : amide:sc= -0.481 X(o=-0.48,f=-0.11) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot -48:sc= 1.18 USER MOD Single : A 43 HIS :FLIP no HE2:sc= -14! C(o=-16!,f=-14!) USER MOD ----------------------------------------------------------------- ATOM 19 N SER A 2 -7.560 13.144 -3.342 1.00 0.00 N ATOM 20 CA SER A 2 -6.183 13.688 -3.169 1.00 0.00 C ATOM 21 C SER A 2 -5.339 12.740 -2.313 1.00 0.00 C ATOM 22 O SER A 2 -5.210 12.914 -1.117 1.00 0.00 O ATOM 23 CB SER A 2 -6.374 15.027 -2.458 1.00 0.00 C ATOM 24 OG SER A 2 -5.236 15.846 -2.687 1.00 0.00 O ATOM 0 HA SER A 2 -5.662 13.801 -4.120 1.00 0.00 H new ATOM 0 HB2 SER A 2 -7.273 15.522 -2.826 1.00 0.00 H new ATOM 0 HB3 SER A 2 -6.513 14.868 -1.389 1.00 0.00 H new ATOM 0 HG SER A 2 -5.356 16.707 -2.234 1.00 0.00 H new ATOM 30 N ILE A 3 -4.761 11.737 -2.917 1.00 0.00 N ATOM 31 CA ILE A 3 -3.923 10.779 -2.141 1.00 0.00 C ATOM 32 C ILE A 3 -2.531 11.375 -1.901 1.00 0.00 C ATOM 33 O ILE A 3 -2.249 12.491 -2.289 1.00 0.00 O ATOM 34 CB ILE A 3 -3.846 9.526 -3.018 1.00 0.00 C ATOM 35 CG1 ILE A 3 -3.478 8.323 -2.148 1.00 0.00 C ATOM 36 CG2 ILE A 3 -2.786 9.711 -4.108 1.00 0.00 C ATOM 37 CD1 ILE A 3 -4.072 7.052 -2.758 1.00 0.00 C ATOM 0 H ILE A 3 -4.833 11.540 -3.915 1.00 0.00 H new ATOM 0 HA ILE A 3 -4.338 10.555 -1.158 1.00 0.00 H new ATOM 0 HB ILE A 3 -4.814 9.359 -3.490 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -2.394 8.232 -2.074 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -3.856 8.464 -1.135 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -2.739 8.814 -4.726 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -3.049 10.567 -4.730 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -1.814 9.884 -3.645 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -3.810 6.194 -2.138 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -5.157 7.145 -2.809 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -3.673 6.910 -3.762 1.00 0.00 H new ATOM 49 N THR A 4 -1.663 10.642 -1.263 1.00 0.00 N ATOM 50 CA THR A 4 -0.294 11.171 -0.999 1.00 0.00 C ATOM 51 C THR A 4 0.695 10.017 -0.825 1.00 0.00 C ATOM 52 O THR A 4 0.312 8.895 -0.559 1.00 0.00 O ATOM 53 CB THR A 4 -0.423 11.966 0.300 1.00 0.00 C ATOM 54 OG1 THR A 4 -1.732 12.509 0.392 1.00 0.00 O ATOM 55 CG2 THR A 4 0.603 13.100 0.311 1.00 0.00 C ATOM 0 H THR A 4 -1.841 9.701 -0.913 1.00 0.00 H new ATOM 0 HA THR A 4 0.077 11.785 -1.819 1.00 0.00 H new ATOM 0 HB THR A 4 -0.241 11.307 1.149 1.00 0.00 H new ATOM 0 HG1 THR A 4 -1.817 13.018 1.225 1.00 0.00 H new ATOM 0 HG21 THR A 4 0.510 13.666 1.238 1.00 0.00 H new ATOM 0 HG22 THR A 4 1.607 12.683 0.240 1.00 0.00 H new ATOM 0 HG23 THR A 4 0.424 13.761 -0.537 1.00 0.00 H new ATOM 63 N LYS A 5 1.963 10.283 -0.971 1.00 0.00 N ATOM 64 CA LYS A 5 2.975 9.199 -0.812 1.00 0.00 C ATOM 65 C LYS A 5 3.792 9.421 0.463 1.00 0.00 C ATOM 66 O LYS A 5 3.823 10.505 1.011 1.00 0.00 O ATOM 67 CB LYS A 5 3.870 9.308 -2.048 1.00 0.00 C ATOM 68 CG LYS A 5 3.531 8.183 -3.026 1.00 0.00 C ATOM 69 CD LYS A 5 4.655 8.046 -4.056 1.00 0.00 C ATOM 70 CE LYS A 5 4.978 9.422 -4.643 1.00 0.00 C ATOM 71 NZ LYS A 5 3.710 9.878 -5.278 1.00 0.00 N ATOM 0 H LYS A 5 2.343 11.203 -1.193 1.00 0.00 H new ATOM 0 HA LYS A 5 2.515 8.214 -0.727 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.728 10.276 -2.528 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.919 9.247 -1.757 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.401 7.245 -2.487 1.00 0.00 H new ATOM 0 HG3 LYS A 5 2.587 8.395 -3.528 1.00 0.00 H new ATOM 0 HD2 LYS A 5 5.543 7.621 -3.587 1.00 0.00 H new ATOM 0 HD3 LYS A 5 4.355 7.362 -4.849 1.00 0.00 H new ATOM 0 HE2 LYS A 5 5.303 10.116 -3.867 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.785 9.360 -5.373 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 3.927 10.409 -6.145 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 3.124 9.052 -5.515 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 3.192 10.492 -4.617 1.00 0.00 H new ATOM 85 N CYS A 6 4.455 8.403 0.938 1.00 0.00 N ATOM 86 CA CYS A 6 5.270 8.557 2.178 1.00 0.00 C ATOM 87 C CYS A 6 6.757 8.644 1.823 1.00 0.00 C ATOM 88 O CYS A 6 7.132 9.201 0.810 1.00 0.00 O ATOM 89 CB CYS A 6 4.986 7.297 2.997 1.00 0.00 C ATOM 90 SG CYS A 6 3.203 7.136 3.255 1.00 0.00 S ATOM 0 H CYS A 6 4.468 7.472 0.522 1.00 0.00 H new ATOM 0 HA CYS A 6 5.021 9.464 2.728 1.00 0.00 H new ATOM 0 HB2 CYS A 6 5.370 6.419 2.478 1.00 0.00 H new ATOM 0 HB3 CYS A 6 5.500 7.350 3.957 1.00 0.00 H new ATOM 0 HG CYS A 6 2.896 5.880 3.392 1.00 0.00 H new ATOM 95 N SER A 7 7.607 8.097 2.647 1.00 0.00 N ATOM 96 CA SER A 7 9.068 8.148 2.355 1.00 0.00 C ATOM 97 C SER A 7 9.670 6.742 2.421 1.00 0.00 C ATOM 98 O SER A 7 8.989 5.756 2.223 1.00 0.00 O ATOM 99 CB SER A 7 9.659 9.037 3.449 1.00 0.00 C ATOM 100 OG SER A 7 10.752 9.774 2.915 1.00 0.00 O ATOM 0 H SER A 7 7.354 7.617 3.510 1.00 0.00 H new ATOM 0 HA SER A 7 9.277 8.536 1.358 1.00 0.00 H new ATOM 0 HB2 SER A 7 8.898 9.718 3.831 1.00 0.00 H new ATOM 0 HB3 SER A 7 9.992 8.427 4.289 1.00 0.00 H new ATOM 0 HG SER A 7 11.133 10.347 3.613 1.00 0.00 H new ATOM 106 N SER A 8 10.942 6.642 2.699 1.00 0.00 N ATOM 107 CA SER A 8 11.584 5.298 2.778 1.00 0.00 C ATOM 108 C SER A 8 11.335 4.674 4.153 1.00 0.00 C ATOM 109 O SER A 8 10.729 3.628 4.271 1.00 0.00 O ATOM 110 CB SER A 8 13.074 5.558 2.568 1.00 0.00 C ATOM 111 OG SER A 8 13.335 5.706 1.178 1.00 0.00 O ATOM 0 H SER A 8 11.564 7.431 2.875 1.00 0.00 H new ATOM 0 HA SER A 8 11.184 4.605 2.038 1.00 0.00 H new ATOM 0 HB2 SER A 8 13.377 6.457 3.104 1.00 0.00 H new ATOM 0 HB3 SER A 8 13.659 4.733 2.974 1.00 0.00 H new ATOM 0 HG SER A 8 14.291 5.875 1.041 1.00 0.00 H new ATOM 117 N ASP A 9 11.798 5.309 5.195 1.00 0.00 N ATOM 118 CA ASP A 9 11.588 4.752 6.562 1.00 0.00 C ATOM 119 C ASP A 9 10.298 5.310 7.167 1.00 0.00 C ATOM 120 O ASP A 9 10.162 5.417 8.370 1.00 0.00 O ATOM 121 CB ASP A 9 12.803 5.212 7.367 1.00 0.00 C ATOM 122 CG ASP A 9 13.104 4.191 8.465 1.00 0.00 C ATOM 123 OD1 ASP A 9 13.491 3.085 8.128 1.00 0.00 O ATOM 124 OD2 ASP A 9 12.945 4.534 9.624 1.00 0.00 O ATOM 0 H ASP A 9 12.312 6.189 5.159 1.00 0.00 H new ATOM 0 HA ASP A 9 11.491 3.666 6.557 1.00 0.00 H new ATOM 0 HB2 ASP A 9 13.667 5.322 6.711 1.00 0.00 H new ATOM 0 HB3 ASP A 9 12.611 6.190 7.808 1.00 0.00 H new ATOM 129 N MET A 10 9.350 5.665 6.344 1.00 0.00 N ATOM 130 CA MET A 10 8.069 6.216 6.873 1.00 0.00 C ATOM 131 C MET A 10 6.938 5.204 6.679 1.00 0.00 C ATOM 132 O MET A 10 5.860 5.352 7.220 1.00 0.00 O ATOM 133 CB MET A 10 7.810 7.477 6.048 1.00 0.00 C ATOM 134 CG MET A 10 7.292 8.589 6.962 1.00 0.00 C ATOM 135 SD MET A 10 8.606 9.802 7.241 1.00 0.00 S ATOM 136 CE MET A 10 9.581 8.816 8.403 1.00 0.00 C ATOM 0 H MET A 10 9.406 5.598 5.328 1.00 0.00 H new ATOM 0 HA MET A 10 8.121 6.431 7.940 1.00 0.00 H new ATOM 0 HB2 MET A 10 8.728 7.796 5.554 1.00 0.00 H new ATOM 0 HB3 MET A 10 7.082 7.268 5.264 1.00 0.00 H new ATOM 0 HG2 MET A 10 6.426 9.073 6.510 1.00 0.00 H new ATOM 0 HG3 MET A 10 6.962 8.169 7.912 1.00 0.00 H new ATOM 0 HE1 MET A 10 10.274 9.465 8.939 1.00 0.00 H new ATOM 0 HE2 MET A 10 8.915 8.329 9.115 1.00 0.00 H new ATOM 0 HE3 MET A 10 10.143 8.059 7.856 1.00 0.00 H new ATOM 146 N ASN A 11 7.175 4.177 5.908 1.00 0.00 N ATOM 147 CA ASN A 11 6.112 3.157 5.679 1.00 0.00 C ATOM 148 C ASN A 11 6.685 1.748 5.853 1.00 0.00 C ATOM 149 O ASN A 11 7.273 1.190 4.948 1.00 0.00 O ATOM 150 CB ASN A 11 5.659 3.377 4.235 1.00 0.00 C ATOM 151 CG ASN A 11 6.834 3.128 3.288 1.00 0.00 C ATOM 152 OD1 ASN A 11 7.694 3.972 3.133 1.00 0.00 O ATOM 153 ND2 ASN A 11 6.908 1.995 2.645 1.00 0.00 N ATOM 0 H ASN A 11 8.057 4.001 5.428 1.00 0.00 H new ATOM 0 HA ASN A 11 5.287 3.253 6.385 1.00 0.00 H new ATOM 0 HB2 ASN A 11 4.836 2.705 3.995 1.00 0.00 H new ATOM 0 HB3 ASN A 11 5.287 4.394 4.110 1.00 0.00 H new ATOM 0 HD21 ASN A 11 7.688 1.818 2.012 1.00 0.00 H new ATOM 0 HD22 ASN A 11 6.186 1.287 2.775 1.00 0.00 H new ATOM 160 N GLY A 12 6.518 1.169 7.010 1.00 0.00 N ATOM 161 CA GLY A 12 7.053 -0.203 7.240 1.00 0.00 C ATOM 162 C GLY A 12 5.896 -1.162 7.524 1.00 0.00 C ATOM 163 O GLY A 12 5.891 -1.872 8.510 1.00 0.00 O ATOM 0 H GLY A 12 6.035 1.586 7.806 1.00 0.00 H new ATOM 0 HA2 GLY A 12 7.611 -0.538 6.366 1.00 0.00 H new ATOM 0 HA3 GLY A 12 7.749 -0.197 8.079 1.00 0.00 H new ATOM 167 N TYR A 13 4.913 -1.189 6.665 1.00 0.00 N ATOM 168 CA TYR A 13 3.755 -2.103 6.885 1.00 0.00 C ATOM 169 C TYR A 13 3.599 -3.054 5.695 1.00 0.00 C ATOM 170 O TYR A 13 3.657 -4.259 5.839 1.00 0.00 O ATOM 171 CB TYR A 13 2.542 -1.178 7.003 1.00 0.00 C ATOM 172 CG TYR A 13 1.276 -1.979 6.835 1.00 0.00 C ATOM 173 CD1 TYR A 13 1.007 -3.044 7.701 1.00 0.00 C ATOM 174 CD2 TYR A 13 0.370 -1.657 5.818 1.00 0.00 C ATOM 175 CE1 TYR A 13 -0.167 -3.788 7.550 1.00 0.00 C ATOM 176 CE2 TYR A 13 -0.805 -2.402 5.666 1.00 0.00 C ATOM 177 CZ TYR A 13 -1.074 -3.468 6.533 1.00 0.00 C ATOM 178 OH TYR A 13 -2.233 -4.203 6.384 1.00 0.00 O ATOM 0 H TYR A 13 4.862 -0.618 5.821 1.00 0.00 H new ATOM 0 HA TYR A 13 3.879 -2.726 7.771 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.544 -0.681 7.973 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.593 -0.396 6.245 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.706 -3.292 8.486 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.578 -0.834 5.151 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.374 -4.610 8.219 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.504 -2.155 4.880 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.751 -3.848 5.631 1.00 0.00 H new ATOM 188 N CYS A 14 3.401 -2.523 4.520 1.00 0.00 N ATOM 189 CA CYS A 14 3.239 -3.398 3.324 1.00 0.00 C ATOM 190 C CYS A 14 4.606 -3.716 2.709 1.00 0.00 C ATOM 191 O CYS A 14 5.324 -2.835 2.279 1.00 0.00 O ATOM 192 CB CYS A 14 2.389 -2.583 2.350 1.00 0.00 C ATOM 193 SG CYS A 14 3.233 -1.029 1.965 1.00 0.00 S ATOM 0 H CYS A 14 3.344 -1.521 4.336 1.00 0.00 H new ATOM 0 HA CYS A 14 2.774 -4.352 3.571 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.218 -3.152 1.436 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.411 -2.379 2.787 1.00 0.00 H new ATOM 0 HG CYS A 14 2.372 -0.169 1.509 1.00 0.00 H new ATOM 198 N LEU A 15 4.969 -4.968 2.665 1.00 0.00 N ATOM 199 CA LEU A 15 6.288 -5.344 2.077 1.00 0.00 C ATOM 200 C LEU A 15 6.209 -5.337 0.548 1.00 0.00 C ATOM 201 O LEU A 15 7.107 -4.874 -0.128 1.00 0.00 O ATOM 202 CB LEU A 15 6.567 -6.769 2.571 1.00 0.00 C ATOM 203 CG LEU A 15 6.550 -6.827 4.102 1.00 0.00 C ATOM 204 CD1 LEU A 15 7.284 -8.086 4.564 1.00 0.00 C ATOM 205 CD2 LEU A 15 7.246 -5.592 4.680 1.00 0.00 C ATOM 0 H LEU A 15 4.410 -5.748 3.011 1.00 0.00 H new ATOM 0 HA LEU A 15 7.071 -4.645 2.371 1.00 0.00 H new ATOM 0 HB2 LEU A 15 5.818 -7.451 2.168 1.00 0.00 H new ATOM 0 HB3 LEU A 15 7.536 -7.104 2.201 1.00 0.00 H new ATOM 0 HG LEU A 15 5.518 -6.850 4.451 1.00 0.00 H new ATOM 0 HD11 LEU A 15 7.275 -8.133 5.653 1.00 0.00 H new ATOM 0 HD12 LEU A 15 6.786 -8.967 4.159 1.00 0.00 H new ATOM 0 HD13 LEU A 15 8.315 -8.057 4.210 1.00 0.00 H new ATOM 0 HD21 LEU A 15 7.229 -5.641 5.769 1.00 0.00 H new ATOM 0 HD22 LEU A 15 8.279 -5.561 4.334 1.00 0.00 H new ATOM 0 HD23 LEU A 15 6.726 -4.693 4.349 1.00 0.00 H new ATOM 217 N HIS A 16 5.150 -5.866 -0.001 1.00 0.00 N ATOM 218 CA HIS A 16 5.022 -5.913 -1.489 1.00 0.00 C ATOM 219 C HIS A 16 3.822 -5.083 -1.950 1.00 0.00 C ATOM 220 O HIS A 16 2.776 -5.607 -2.282 1.00 0.00 O ATOM 221 CB HIS A 16 4.819 -7.396 -1.818 1.00 0.00 C ATOM 222 CG HIS A 16 5.744 -8.219 -0.964 1.00 0.00 C ATOM 223 ND1 HIS A 16 6.991 -8.745 -1.194 1.00 0.00 N flip ATOM 224 CD2 HIS A 16 5.427 -8.554 0.342 1.00 0.00 C flip ATOM 225 CE1 HIS A 16 7.444 -9.393 -0.048 1.00 0.00 C flip ATOM 226 NE2 HIS A 16 6.462 -9.245 0.847 1.00 0.00 N flip ATOM 0 H HIS A 16 4.367 -6.268 0.514 1.00 0.00 H new ATOM 0 HA HIS A 16 5.895 -5.499 -1.993 1.00 0.00 H new ATOM 0 HB2 HIS A 16 3.783 -7.683 -1.636 1.00 0.00 H new ATOM 0 HB3 HIS A 16 5.020 -7.578 -2.874 1.00 0.00 H new ATOM 0 HD1 HIS A 16 7.507 -8.672 -2.071 1.00 0.00 H new ATOM 0 HD2 HIS A 16 4.513 -8.305 0.860 1.00 0.00 H new ATOM 0 HE1 HIS A 16 8.385 -9.905 0.088 1.00 0.00 H new ATOM 234 N GLY A 17 3.971 -3.787 -1.977 1.00 0.00 N ATOM 235 CA GLY A 17 2.849 -2.912 -2.418 1.00 0.00 C ATOM 236 C GLY A 17 3.328 -1.461 -2.451 1.00 0.00 C ATOM 237 O GLY A 17 4.382 -1.134 -1.943 1.00 0.00 O ATOM 0 H GLY A 17 4.824 -3.295 -1.712 1.00 0.00 H new ATOM 0 HA2 GLY A 17 2.501 -3.216 -3.406 1.00 0.00 H new ATOM 0 HA3 GLY A 17 2.004 -3.013 -1.737 1.00 0.00 H new ATOM 241 N GLN A 18 2.565 -0.586 -3.043 1.00 0.00 N ATOM 242 CA GLN A 18 2.987 0.846 -3.102 1.00 0.00 C ATOM 243 C GLN A 18 2.461 1.605 -1.880 1.00 0.00 C ATOM 244 O GLN A 18 1.388 1.331 -1.381 1.00 0.00 O ATOM 245 CB GLN A 18 2.371 1.406 -4.388 1.00 0.00 C ATOM 246 CG GLN A 18 3.091 0.808 -5.601 1.00 0.00 C ATOM 247 CD GLN A 18 4.371 1.599 -5.873 1.00 0.00 C ATOM 248 OE1 GLN A 18 4.328 2.672 -6.441 1.00 0.00 O ATOM 249 NE2 GLN A 18 5.520 1.111 -5.488 1.00 0.00 N ATOM 0 H GLN A 18 1.671 -0.796 -3.487 1.00 0.00 H new ATOM 0 HA GLN A 18 4.072 0.949 -3.100 1.00 0.00 H new ATOM 0 HB2 GLN A 18 1.308 1.168 -4.429 1.00 0.00 H new ATOM 0 HB3 GLN A 18 2.455 2.493 -4.401 1.00 0.00 H new ATOM 0 HG2 GLN A 18 3.330 -0.239 -5.416 1.00 0.00 H new ATOM 0 HG3 GLN A 18 2.440 0.837 -6.475 1.00 0.00 H new ATOM 0 HE21 GLN A 18 5.557 0.210 -5.011 1.00 0.00 H new ATOM 0 HE22 GLN A 18 6.380 1.631 -5.664 1.00 0.00 H new ATOM 258 N CYS A 19 3.212 2.556 -1.395 1.00 0.00 N ATOM 259 CA CYS A 19 2.758 3.333 -0.205 1.00 0.00 C ATOM 260 C CYS A 19 1.930 4.544 -0.644 1.00 0.00 C ATOM 261 O CYS A 19 2.217 5.175 -1.643 1.00 0.00 O ATOM 262 CB CYS A 19 4.046 3.784 0.484 1.00 0.00 C ATOM 263 SG CYS A 19 3.658 4.409 2.138 1.00 0.00 S ATOM 0 H CYS A 19 4.120 2.829 -1.771 1.00 0.00 H new ATOM 0 HA CYS A 19 2.125 2.743 0.457 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.745 2.951 0.553 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.533 4.561 -0.105 1.00 0.00 H new ATOM 0 HG CYS A 19 3.538 5.703 2.096 1.00 0.00 H new ATOM 268 N ILE A 20 0.906 4.872 0.094 1.00 0.00 N ATOM 269 CA ILE A 20 0.057 6.045 -0.280 1.00 0.00 C ATOM 270 C ILE A 20 -0.708 6.543 0.952 1.00 0.00 C ATOM 271 O ILE A 20 -0.516 6.054 2.049 1.00 0.00 O ATOM 272 CB ILE A 20 -0.930 5.556 -1.362 1.00 0.00 C ATOM 273 CG1 ILE A 20 -0.568 4.145 -1.850 1.00 0.00 C ATOM 274 CG2 ILE A 20 -0.880 6.515 -2.552 1.00 0.00 C ATOM 275 CD1 ILE A 20 -1.657 3.635 -2.795 1.00 0.00 C ATOM 0 H ILE A 20 0.618 4.381 0.940 1.00 0.00 H new ATOM 0 HA ILE A 20 0.663 6.870 -0.655 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.929 5.528 -0.927 1.00 0.00 H new ATOM 0 HG12 ILE A 20 0.394 4.162 -2.362 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -0.465 3.470 -1.000 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -1.574 6.177 -3.321 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -1.161 7.516 -2.225 1.00 0.00 H new ATOM 0 HG23 ILE A 20 0.131 6.537 -2.960 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -1.399 2.634 -3.141 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -2.610 3.603 -2.268 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -1.739 4.305 -3.651 1.00 0.00 H new ATOM 287 N TYR A 21 -1.572 7.511 0.787 1.00 0.00 N ATOM 288 CA TYR A 21 -2.339 8.032 1.958 1.00 0.00 C ATOM 289 C TYR A 21 -3.681 8.606 1.491 1.00 0.00 C ATOM 290 O TYR A 21 -3.731 9.481 0.650 1.00 0.00 O ATOM 291 CB TYR A 21 -1.456 9.130 2.548 1.00 0.00 C ATOM 292 CG TYR A 21 -2.246 9.929 3.555 1.00 0.00 C ATOM 293 CD1 TYR A 21 -3.135 10.918 3.119 1.00 0.00 C ATOM 294 CD2 TYR A 21 -2.086 9.683 4.923 1.00 0.00 C ATOM 295 CE1 TYR A 21 -3.865 11.662 4.054 1.00 0.00 C ATOM 296 CE2 TYR A 21 -2.817 10.428 5.857 1.00 0.00 C ATOM 297 CZ TYR A 21 -3.706 11.417 5.423 1.00 0.00 C ATOM 298 OH TYR A 21 -4.426 12.151 6.344 1.00 0.00 O ATOM 0 H TYR A 21 -1.779 7.962 -0.104 1.00 0.00 H new ATOM 0 HA TYR A 21 -2.564 7.256 2.690 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -0.580 8.689 3.025 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -1.092 9.783 1.755 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -3.258 11.107 2.063 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -1.400 8.920 5.258 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -4.551 12.426 3.719 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -2.694 10.239 6.913 1.00 0.00 H new ATOM 0 HH TYR A 21 -4.198 11.854 7.250 1.00 0.00 H new ATOM 308 N LEU A 22 -4.768 8.115 2.022 1.00 0.00 N ATOM 309 CA LEU A 22 -6.104 8.632 1.589 1.00 0.00 C ATOM 310 C LEU A 22 -6.456 9.930 2.323 1.00 0.00 C ATOM 311 O LEU A 22 -6.362 10.018 3.531 1.00 0.00 O ATOM 312 CB LEU A 22 -7.100 7.529 1.949 1.00 0.00 C ATOM 313 CG LEU A 22 -7.510 6.779 0.682 1.00 0.00 C ATOM 314 CD1 LEU A 22 -8.324 7.705 -0.221 1.00 0.00 C ATOM 315 CD2 LEU A 22 -6.257 6.315 -0.066 1.00 0.00 C ATOM 0 H LEU A 22 -4.792 7.383 2.732 1.00 0.00 H new ATOM 0 HA LEU A 22 -6.116 8.865 0.524 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -6.652 6.839 2.664 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -7.978 7.960 2.430 1.00 0.00 H new ATOM 0 HG LEU A 22 -8.114 5.914 0.955 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -8.616 7.169 -1.124 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -9.217 8.037 0.308 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -7.721 8.571 -0.492 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -6.550 5.780 -0.970 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -5.653 7.181 -0.337 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -5.675 5.653 0.575 1.00 0.00 H new ATOM 327 N VAL A 23 -6.870 10.938 1.598 1.00 0.00 N ATOM 328 CA VAL A 23 -7.239 12.227 2.254 1.00 0.00 C ATOM 329 C VAL A 23 -8.726 12.235 2.617 1.00 0.00 C ATOM 330 O VAL A 23 -9.148 12.934 3.517 1.00 0.00 O ATOM 331 CB VAL A 23 -6.928 13.311 1.225 1.00 0.00 C ATOM 332 CG1 VAL A 23 -7.911 13.207 0.059 1.00 0.00 C ATOM 333 CG2 VAL A 23 -7.061 14.684 1.887 1.00 0.00 C ATOM 0 H VAL A 23 -6.968 10.924 0.583 1.00 0.00 H new ATOM 0 HA VAL A 23 -6.688 12.384 3.181 1.00 0.00 H new ATOM 0 HB VAL A 23 -5.912 13.181 0.851 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -7.688 13.981 -0.675 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -7.819 12.227 -0.408 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -8.928 13.339 0.428 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -6.840 15.463 1.157 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -8.078 14.812 2.258 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -6.360 14.757 2.718 1.00 0.00 H new ATOM 343 N ASP A 24 -9.523 11.450 1.943 1.00 0.00 N ATOM 344 CA ASP A 24 -10.975 11.407 2.279 1.00 0.00 C ATOM 345 C ASP A 24 -11.166 10.544 3.528 1.00 0.00 C ATOM 346 O ASP A 24 -12.222 10.511 4.129 1.00 0.00 O ATOM 347 CB ASP A 24 -11.649 10.763 1.066 1.00 0.00 C ATOM 348 CG ASP A 24 -11.212 11.490 -0.207 1.00 0.00 C ATOM 349 OD1 ASP A 24 -10.117 11.221 -0.673 1.00 0.00 O ATOM 350 OD2 ASP A 24 -11.979 12.304 -0.694 1.00 0.00 O ATOM 0 H ASP A 24 -9.233 10.840 1.179 1.00 0.00 H new ATOM 0 HA ASP A 24 -11.395 12.391 2.487 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -11.381 9.708 1.005 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -12.733 10.811 1.171 1.00 0.00 H new ATOM 355 N MET A 25 -10.127 9.865 3.925 1.00 0.00 N ATOM 356 CA MET A 25 -10.181 9.010 5.138 1.00 0.00 C ATOM 357 C MET A 25 -8.778 8.959 5.739 1.00 0.00 C ATOM 358 O MET A 25 -8.110 7.950 5.685 1.00 0.00 O ATOM 359 CB MET A 25 -10.615 7.630 4.644 1.00 0.00 C ATOM 360 CG MET A 25 -12.142 7.554 4.616 1.00 0.00 C ATOM 361 SD MET A 25 -12.718 7.611 2.900 1.00 0.00 S ATOM 362 CE MET A 25 -12.068 6.000 2.391 1.00 0.00 C ATOM 0 H MET A 25 -9.225 9.868 3.448 1.00 0.00 H new ATOM 0 HA MET A 25 -10.867 9.378 5.901 1.00 0.00 H new ATOM 0 HB2 MET A 25 -10.213 7.446 3.648 1.00 0.00 H new ATOM 0 HB3 MET A 25 -10.214 6.855 5.298 1.00 0.00 H new ATOM 0 HG2 MET A 25 -12.480 6.634 5.094 1.00 0.00 H new ATOM 0 HG3 MET A 25 -12.568 8.382 5.182 1.00 0.00 H new ATOM 0 HE1 MET A 25 -12.742 5.549 1.663 1.00 0.00 H new ATOM 0 HE2 MET A 25 -11.083 6.130 1.942 1.00 0.00 H new ATOM 0 HE3 MET A 25 -11.987 5.349 3.261 1.00 0.00 H new ATOM 372 N SER A 26 -8.328 10.068 6.272 1.00 0.00 N ATOM 373 CA SER A 26 -6.952 10.155 6.857 1.00 0.00 C ATOM 374 C SER A 26 -6.479 8.806 7.409 1.00 0.00 C ATOM 375 O SER A 26 -6.646 8.501 8.574 1.00 0.00 O ATOM 376 CB SER A 26 -7.073 11.183 7.980 1.00 0.00 C ATOM 377 OG SER A 26 -8.249 10.922 8.733 1.00 0.00 O ATOM 0 H SER A 26 -8.866 10.933 6.328 1.00 0.00 H new ATOM 0 HA SER A 26 -6.216 10.438 6.104 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.196 11.137 8.626 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.110 12.190 7.564 1.00 0.00 H new ATOM 0 HG SER A 26 -8.242 9.991 9.037 1.00 0.00 H new ATOM 383 N GLN A 27 -5.882 8.006 6.570 1.00 0.00 N ATOM 384 CA GLN A 27 -5.381 6.686 7.007 1.00 0.00 C ATOM 385 C GLN A 27 -4.301 6.195 6.042 1.00 0.00 C ATOM 386 O GLN A 27 -4.269 6.569 4.882 1.00 0.00 O ATOM 387 CB GLN A 27 -6.594 5.768 6.964 1.00 0.00 C ATOM 388 CG GLN A 27 -6.635 4.981 8.260 1.00 0.00 C ATOM 389 CD GLN A 27 -7.750 3.937 8.200 1.00 0.00 C ATOM 390 OE1 GLN A 27 -8.614 3.905 9.052 1.00 0.00 O ATOM 391 NE2 GLN A 27 -7.767 3.075 7.220 1.00 0.00 N ATOM 0 H GLN A 27 -5.721 8.220 5.586 1.00 0.00 H new ATOM 0 HA GLN A 27 -4.934 6.718 8.001 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -7.508 6.350 6.843 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -6.531 5.093 6.111 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -5.676 4.492 8.429 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -6.801 5.655 9.100 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -7.041 3.102 6.504 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -8.506 2.374 7.170 1.00 0.00 H new ATOM 400 N ASN A 28 -3.416 5.362 6.513 1.00 0.00 N ATOM 401 CA ASN A 28 -2.335 4.846 5.627 1.00 0.00 C ATOM 402 C ASN A 28 -2.923 3.931 4.554 1.00 0.00 C ATOM 403 O ASN A 28 -3.643 2.995 4.845 1.00 0.00 O ATOM 404 CB ASN A 28 -1.404 4.062 6.553 1.00 0.00 C ATOM 405 CG ASN A 28 -0.127 4.868 6.796 1.00 0.00 C ATOM 406 OD1 ASN A 28 0.344 4.962 7.912 1.00 0.00 O ATOM 407 ND2 ASN A 28 0.460 5.457 5.789 1.00 0.00 N ATOM 0 H ASN A 28 -3.394 5.016 7.472 1.00 0.00 H new ATOM 0 HA ASN A 28 -1.810 5.647 5.106 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -1.903 3.858 7.500 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -1.159 3.098 6.108 1.00 0.00 H new ATOM 0 HD21 ASN A 28 1.313 5.995 5.940 1.00 0.00 H new ATOM 0 HD22 ASN A 28 0.065 5.379 4.852 1.00 0.00 H new ATOM 414 N TYR A 29 -2.621 4.193 3.314 1.00 0.00 N ATOM 415 CA TYR A 29 -3.160 3.340 2.218 1.00 0.00 C ATOM 416 C TYR A 29 -2.013 2.639 1.490 1.00 0.00 C ATOM 417 O TYR A 29 -1.102 3.271 0.995 1.00 0.00 O ATOM 418 CB TYR A 29 -3.878 4.310 1.284 1.00 0.00 C ATOM 419 CG TYR A 29 -4.639 3.531 0.239 1.00 0.00 C ATOM 420 CD1 TYR A 29 -3.950 2.887 -0.796 1.00 0.00 C ATOM 421 CD2 TYR A 29 -6.035 3.453 0.305 1.00 0.00 C ATOM 422 CE1 TYR A 29 -4.657 2.165 -1.764 1.00 0.00 C ATOM 423 CE2 TYR A 29 -6.742 2.731 -0.663 1.00 0.00 C ATOM 424 CZ TYR A 29 -6.053 2.087 -1.698 1.00 0.00 C ATOM 425 OH TYR A 29 -6.750 1.374 -2.652 1.00 0.00 O ATOM 0 H TYR A 29 -2.023 4.962 3.011 1.00 0.00 H new ATOM 0 HA TYR A 29 -3.827 2.560 2.585 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.562 4.941 1.853 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -3.157 4.972 0.806 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -2.873 2.948 -0.847 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -6.566 3.950 1.103 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -4.126 1.668 -2.562 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -7.819 2.670 -0.612 1.00 0.00 H new ATOM 0 HH TYR A 29 -7.710 1.420 -2.459 1.00 0.00 H new ATOM 435 N CYS A 30 -2.046 1.338 1.422 1.00 0.00 N ATOM 436 CA CYS A 30 -0.952 0.604 0.729 1.00 0.00 C ATOM 437 C CYS A 30 -1.528 -0.318 -0.349 1.00 0.00 C ATOM 438 O CYS A 30 -2.282 -1.227 -0.062 1.00 0.00 O ATOM 439 CB CYS A 30 -0.271 -0.216 1.825 1.00 0.00 C ATOM 440 SG CYS A 30 0.978 0.800 2.651 1.00 0.00 S ATOM 0 H CYS A 30 -2.782 0.752 1.816 1.00 0.00 H new ATOM 0 HA CYS A 30 -0.257 1.278 0.229 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -1.010 -0.562 2.548 1.00 0.00 H new ATOM 0 HB3 CYS A 30 0.193 -1.103 1.395 1.00 0.00 H new ATOM 0 HG CYS A 30 2.045 0.088 2.865 1.00 0.00 H new ATOM 445 N ARG A 31 -1.172 -0.099 -1.586 1.00 0.00 N ATOM 446 CA ARG A 31 -1.697 -0.975 -2.673 1.00 0.00 C ATOM 447 C ARG A 31 -0.905 -2.281 -2.700 1.00 0.00 C ATOM 448 O ARG A 31 0.305 -2.284 -2.801 1.00 0.00 O ATOM 449 CB ARG A 31 -1.484 -0.189 -3.972 1.00 0.00 C ATOM 450 CG ARG A 31 -1.559 -1.141 -5.173 1.00 0.00 C ATOM 451 CD ARG A 31 -2.838 -1.978 -5.092 1.00 0.00 C ATOM 452 NE ARG A 31 -3.941 -1.024 -5.396 1.00 0.00 N ATOM 453 CZ ARG A 31 -4.685 -1.202 -6.454 1.00 0.00 C ATOM 454 NH1 ARG A 31 -5.716 -2.000 -6.399 1.00 0.00 N ATOM 455 NH2 ARG A 31 -4.398 -0.582 -7.565 1.00 0.00 N ATOM 0 H ARG A 31 -0.544 0.645 -1.890 1.00 0.00 H new ATOM 0 HA ARG A 31 -2.747 -1.230 -2.531 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -2.241 0.589 -4.065 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -0.515 0.310 -3.951 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -1.545 -0.571 -6.102 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -0.686 -1.794 -5.186 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -2.818 -2.800 -5.808 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -2.959 -2.420 -4.103 1.00 0.00 H new ATOM 0 HE ARG A 31 -4.115 -0.232 -4.778 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -5.940 -2.484 -5.530 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -6.298 -2.139 -7.225 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -3.592 0.042 -7.607 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -4.979 -0.721 -8.392 1.00 0.00 H new ATOM 469 N CYS A 32 -1.577 -3.392 -2.608 1.00 0.00 N ATOM 470 CA CYS A 32 -0.857 -4.695 -2.624 1.00 0.00 C ATOM 471 C CYS A 32 -0.495 -5.061 -4.063 1.00 0.00 C ATOM 472 O CYS A 32 -1.076 -4.555 -5.003 1.00 0.00 O ATOM 473 CB CYS A 32 -1.846 -5.717 -2.048 1.00 0.00 C ATOM 474 SG CYS A 32 -2.721 -5.011 -0.626 1.00 0.00 S ATOM 0 H CYS A 32 -2.591 -3.455 -2.523 1.00 0.00 H new ATOM 0 HA CYS A 32 0.068 -4.664 -2.048 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.562 -6.012 -2.815 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.313 -6.618 -1.745 1.00 0.00 H new ATOM 0 HG CYS A 32 -1.887 -4.841 0.356 1.00 0.00 H new ATOM 479 N GLU A 33 0.452 -5.937 -4.250 1.00 0.00 N ATOM 480 CA GLU A 33 0.827 -6.321 -5.636 1.00 0.00 C ATOM 481 C GLU A 33 -0.195 -7.317 -6.181 1.00 0.00 C ATOM 482 O GLU A 33 -0.277 -8.446 -5.742 1.00 0.00 O ATOM 483 CB GLU A 33 2.204 -6.970 -5.517 1.00 0.00 C ATOM 484 CG GLU A 33 2.504 -7.766 -6.787 1.00 0.00 C ATOM 485 CD GLU A 33 3.988 -8.135 -6.822 1.00 0.00 C ATOM 486 OE1 GLU A 33 4.798 -7.283 -6.493 1.00 0.00 O ATOM 487 OE2 GLU A 33 4.290 -9.262 -7.179 1.00 0.00 O ATOM 0 H GLU A 33 0.978 -6.400 -3.509 1.00 0.00 H new ATOM 0 HA GLU A 33 0.847 -5.469 -6.316 1.00 0.00 H new ATOM 0 HB2 GLU A 33 2.966 -6.206 -5.366 1.00 0.00 H new ATOM 0 HB3 GLU A 33 2.234 -7.627 -4.648 1.00 0.00 H new ATOM 0 HG2 GLU A 33 1.894 -8.669 -6.815 1.00 0.00 H new ATOM 0 HG3 GLU A 33 2.244 -7.178 -7.667 1.00 0.00 H new ATOM 494 N VAL A 34 -0.982 -6.896 -7.129 1.00 0.00 N ATOM 495 CA VAL A 34 -2.014 -7.804 -7.705 1.00 0.00 C ATOM 496 C VAL A 34 -1.435 -9.208 -7.900 1.00 0.00 C ATOM 497 O VAL A 34 -0.817 -9.502 -8.904 1.00 0.00 O ATOM 498 CB VAL A 34 -2.391 -7.179 -9.050 1.00 0.00 C ATOM 499 CG1 VAL A 34 -3.537 -7.971 -9.674 1.00 0.00 C ATOM 500 CG2 VAL A 34 -2.843 -5.730 -8.838 1.00 0.00 C ATOM 0 H VAL A 34 -0.956 -5.959 -7.532 1.00 0.00 H new ATOM 0 HA VAL A 34 -2.881 -7.910 -7.053 1.00 0.00 H new ATOM 0 HB VAL A 34 -1.524 -7.199 -9.710 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -3.807 -7.527 -10.632 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -3.224 -9.004 -9.828 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -4.400 -7.949 -9.008 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -3.111 -5.288 -9.798 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.709 -5.712 -8.176 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.031 -5.158 -8.389 1.00 0.00 H new ATOM 510 N GLY A 35 -1.631 -10.074 -6.944 1.00 0.00 N ATOM 511 CA GLY A 35 -1.092 -11.459 -7.067 1.00 0.00 C ATOM 512 C GLY A 35 -0.840 -12.038 -5.672 1.00 0.00 C ATOM 513 O GLY A 35 -0.706 -13.234 -5.500 1.00 0.00 O ATOM 0 H GLY A 35 -2.142 -9.883 -6.082 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -1.797 -12.088 -7.611 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -0.165 -11.450 -7.641 1.00 0.00 H new ATOM 517 N TYR A 36 -0.772 -11.199 -4.673 1.00 0.00 N ATOM 518 CA TYR A 36 -0.527 -11.700 -3.288 1.00 0.00 C ATOM 519 C TYR A 36 -1.824 -12.239 -2.684 1.00 0.00 C ATOM 520 O TYR A 36 -2.900 -11.999 -3.196 1.00 0.00 O ATOM 521 CB TYR A 36 -0.039 -10.477 -2.512 1.00 0.00 C ATOM 522 CG TYR A 36 1.460 -10.546 -2.364 1.00 0.00 C ATOM 523 CD1 TYR A 36 2.288 -10.082 -3.392 1.00 0.00 C ATOM 524 CD2 TYR A 36 2.020 -11.080 -1.200 1.00 0.00 C ATOM 525 CE1 TYR A 36 3.679 -10.152 -3.255 1.00 0.00 C ATOM 526 CE2 TYR A 36 3.408 -11.151 -1.063 1.00 0.00 C ATOM 527 CZ TYR A 36 4.239 -10.687 -2.090 1.00 0.00 C ATOM 528 OH TYR A 36 5.610 -10.762 -1.955 1.00 0.00 O ATOM 0 H TYR A 36 -0.876 -10.188 -4.756 1.00 0.00 H new ATOM 0 HA TYR A 36 0.195 -12.516 -3.262 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -0.323 -9.563 -3.035 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -0.512 -10.442 -1.530 1.00 0.00 H new ATOM 0 HD1 TYR A 36 1.854 -9.670 -4.291 1.00 0.00 H new ATOM 0 HD2 TYR A 36 1.380 -11.437 -0.407 1.00 0.00 H new ATOM 0 HE1 TYR A 36 4.319 -9.794 -4.047 1.00 0.00 H new ATOM 0 HE2 TYR A 36 3.841 -11.564 -0.164 1.00 0.00 H new ATOM 0 HH TYR A 36 6.022 -9.964 -2.348 1.00 0.00 H new ATOM 538 N THR A 37 -1.740 -12.964 -1.600 1.00 0.00 N ATOM 539 CA THR A 37 -2.993 -13.504 -0.987 1.00 0.00 C ATOM 540 C THR A 37 -3.163 -12.995 0.446 1.00 0.00 C ATOM 541 O THR A 37 -3.660 -13.694 1.305 1.00 0.00 O ATOM 542 CB THR A 37 -2.838 -15.026 -1.001 1.00 0.00 C ATOM 543 OG1 THR A 37 -3.970 -15.618 -0.379 1.00 0.00 O ATOM 544 CG2 THR A 37 -1.572 -15.428 -0.243 1.00 0.00 C ATOM 0 H THR A 37 -0.874 -13.204 -1.118 1.00 0.00 H new ATOM 0 HA THR A 37 -3.876 -13.183 -1.539 1.00 0.00 H new ATOM 0 HB THR A 37 -2.761 -15.371 -2.032 1.00 0.00 H new ATOM 0 HG1 THR A 37 -4.149 -15.166 0.472 1.00 0.00 H new ATOM 0 HG21 THR A 37 -1.468 -16.513 -0.257 1.00 0.00 H new ATOM 0 HG22 THR A 37 -0.703 -14.974 -0.720 1.00 0.00 H new ATOM 0 HG23 THR A 37 -1.641 -15.084 0.789 1.00 0.00 H new ATOM 552 N GLY A 38 -2.763 -11.783 0.711 1.00 0.00 N ATOM 553 CA GLY A 38 -2.913 -11.240 2.090 1.00 0.00 C ATOM 554 C GLY A 38 -3.336 -9.771 2.023 1.00 0.00 C ATOM 555 O GLY A 38 -3.055 -9.077 1.067 1.00 0.00 O ATOM 0 H GLY A 38 -2.340 -11.147 0.035 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -3.656 -11.818 2.640 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -1.972 -11.333 2.632 1.00 0.00 H new ATOM 559 N VAL A 39 -4.001 -9.291 3.039 1.00 0.00 N ATOM 560 CA VAL A 39 -4.435 -7.865 3.044 1.00 0.00 C ATOM 561 C VAL A 39 -3.301 -6.980 3.569 1.00 0.00 C ATOM 562 O VAL A 39 -3.496 -5.830 3.906 1.00 0.00 O ATOM 563 CB VAL A 39 -5.633 -7.821 3.994 1.00 0.00 C ATOM 564 CG1 VAL A 39 -5.975 -6.368 4.325 1.00 0.00 C ATOM 565 CG2 VAL A 39 -6.838 -8.487 3.327 1.00 0.00 C ATOM 0 H VAL A 39 -4.263 -9.826 3.867 1.00 0.00 H new ATOM 0 HA VAL A 39 -4.692 -7.502 2.049 1.00 0.00 H new ATOM 0 HB VAL A 39 -5.384 -8.352 4.913 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -6.829 -6.340 5.002 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -5.118 -5.892 4.802 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -6.222 -5.834 3.407 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -7.692 -8.456 4.004 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -7.084 -7.956 2.407 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -6.598 -9.524 3.094 1.00 0.00 H new ATOM 575 N ARG A 40 -2.115 -7.520 3.644 1.00 0.00 N ATOM 576 CA ARG A 40 -0.957 -6.727 4.154 1.00 0.00 C ATOM 577 C ARG A 40 0.212 -6.791 3.164 1.00 0.00 C ATOM 578 O ARG A 40 1.140 -6.012 3.241 1.00 0.00 O ATOM 579 CB ARG A 40 -0.584 -7.392 5.482 1.00 0.00 C ATOM 580 CG ARG A 40 0.642 -6.696 6.097 1.00 0.00 C ATOM 581 CD ARG A 40 1.954 -7.353 5.627 1.00 0.00 C ATOM 582 NE ARG A 40 1.650 -8.797 5.429 1.00 0.00 N ATOM 583 CZ ARG A 40 1.885 -9.652 6.387 1.00 0.00 C ATOM 584 NH1 ARG A 40 2.978 -9.558 7.092 1.00 0.00 N ATOM 585 NH2 ARG A 40 1.025 -10.601 6.642 1.00 0.00 N ATOM 0 H ARG A 40 -1.896 -8.479 3.374 1.00 0.00 H new ATOM 0 HA ARG A 40 -1.199 -5.672 4.280 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -1.426 -7.340 6.173 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -0.369 -8.448 5.321 1.00 0.00 H new ATOM 0 HG2 ARG A 40 0.641 -5.642 5.820 1.00 0.00 H new ATOM 0 HG3 ARG A 40 0.580 -6.740 7.184 1.00 0.00 H new ATOM 0 HD2 ARG A 40 2.306 -6.899 4.701 1.00 0.00 H new ATOM 0 HD3 ARG A 40 2.743 -7.220 6.367 1.00 0.00 H new ATOM 0 HE ARG A 40 1.258 -9.118 4.544 1.00 0.00 H new ATOM 0 HH11 ARG A 40 3.650 -8.816 6.895 1.00 0.00 H new ATOM 0 HH12 ARG A 40 3.161 -10.226 7.840 1.00 0.00 H new ATOM 0 HH21 ARG A 40 0.169 -10.675 6.092 1.00 0.00 H new ATOM 0 HH22 ARG A 40 1.209 -11.269 7.391 1.00 0.00 H new ATOM 599 N CYS A 41 0.172 -7.712 2.239 1.00 0.00 N ATOM 600 CA CYS A 41 1.281 -7.835 1.247 1.00 0.00 C ATOM 601 C CYS A 41 2.527 -8.397 1.933 1.00 0.00 C ATOM 602 O CYS A 41 3.389 -7.667 2.381 1.00 0.00 O ATOM 603 CB CYS A 41 1.550 -6.419 0.724 1.00 0.00 C ATOM 604 SG CYS A 41 -0.013 -5.541 0.468 1.00 0.00 S ATOM 0 H CYS A 41 -0.584 -8.388 2.127 1.00 0.00 H new ATOM 0 HA CYS A 41 1.020 -8.509 0.432 1.00 0.00 H new ATOM 0 HB2 CYS A 41 2.171 -5.873 1.434 1.00 0.00 H new ATOM 0 HB3 CYS A 41 2.106 -6.469 -0.212 1.00 0.00 H new ATOM 0 HG CYS A 41 -0.963 -6.401 0.247 1.00 0.00 H new ATOM 609 N GLU A 42 2.616 -9.693 2.021 1.00 0.00 N ATOM 610 CA GLU A 42 3.800 -10.328 2.681 1.00 0.00 C ATOM 611 C GLU A 42 4.056 -11.729 2.106 1.00 0.00 C ATOM 612 O GLU A 42 5.185 -12.174 2.036 1.00 0.00 O ATOM 613 CB GLU A 42 3.435 -10.410 4.165 1.00 0.00 C ATOM 614 CG GLU A 42 4.354 -11.410 4.869 1.00 0.00 C ATOM 615 CD GLU A 42 3.540 -12.622 5.324 1.00 0.00 C ATOM 616 OE1 GLU A 42 2.931 -13.254 4.477 1.00 0.00 O ATOM 617 OE2 GLU A 42 3.539 -12.897 6.512 1.00 0.00 O ATOM 0 H GLU A 42 1.919 -10.347 1.664 1.00 0.00 H new ATOM 0 HA GLU A 42 4.713 -9.755 2.518 1.00 0.00 H new ATOM 0 HB2 GLU A 42 3.529 -9.427 4.627 1.00 0.00 H new ATOM 0 HB3 GLU A 42 2.395 -10.716 4.277 1.00 0.00 H new ATOM 0 HG2 GLU A 42 5.149 -11.726 4.194 1.00 0.00 H new ATOM 0 HG3 GLU A 42 4.833 -10.938 5.727 1.00 0.00 H new ATOM 624 N HIS A 43 3.030 -12.428 1.686 1.00 0.00 N ATOM 625 CA HIS A 43 3.254 -13.786 1.114 1.00 0.00 C ATOM 626 C HIS A 43 2.673 -13.881 -0.304 1.00 0.00 C ATOM 627 O HIS A 43 1.480 -13.719 -0.527 1.00 0.00 O ATOM 628 CB HIS A 43 2.558 -14.764 2.068 1.00 0.00 C ATOM 629 CG HIS A 43 1.147 -14.321 2.342 1.00 0.00 C ATOM 630 ND1 HIS A 43 0.634 -13.253 3.037 1.00 0.00 N flip ATOM 631 CD2 HIS A 43 0.051 -15.041 1.893 1.00 0.00 C flip ATOM 632 CE1 HIS A 43 -0.756 -13.310 3.022 1.00 0.00 C flip ATOM 633 NE2 HIS A 43 -1.054 -14.408 2.321 1.00 0.00 N flip ATOM 0 H HIS A 43 2.058 -12.119 1.715 1.00 0.00 H new ATOM 0 HA HIS A 43 4.316 -14.014 1.025 1.00 0.00 H new ATOM 0 HB2 HIS A 43 2.553 -15.764 1.633 1.00 0.00 H new ATOM 0 HB3 HIS A 43 3.114 -14.826 3.004 1.00 0.00 H new ATOM 0 HD1 HIS A 43 1.188 -12.529 3.494 1.00 0.00 H new ATOM 0 HD2 HIS A 43 0.080 -15.947 1.306 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -1.446 -12.616 3.479 1.00 0.00 H new ATOM 641 N PHE A 44 3.525 -14.142 -1.263 1.00 0.00 N ATOM 642 CA PHE A 44 3.076 -14.256 -2.681 1.00 0.00 C ATOM 643 C PHE A 44 2.477 -15.643 -2.928 1.00 0.00 C ATOM 644 O PHE A 44 3.184 -16.624 -3.047 1.00 0.00 O ATOM 645 CB PHE A 44 4.360 -14.068 -3.498 1.00 0.00 C ATOM 646 CG PHE A 44 4.029 -13.838 -4.956 1.00 0.00 C ATOM 647 CD1 PHE A 44 3.226 -12.756 -5.335 1.00 0.00 C ATOM 648 CD2 PHE A 44 4.538 -14.704 -5.932 1.00 0.00 C ATOM 649 CE1 PHE A 44 2.931 -12.539 -6.686 1.00 0.00 C ATOM 650 CE2 PHE A 44 4.242 -14.489 -7.284 1.00 0.00 C ATOM 651 CZ PHE A 44 3.440 -13.406 -7.661 1.00 0.00 C ATOM 0 H PHE A 44 4.525 -14.282 -1.120 1.00 0.00 H new ATOM 0 HA PHE A 44 2.308 -13.529 -2.945 1.00 0.00 H new ATOM 0 HB2 PHE A 44 4.925 -13.221 -3.109 1.00 0.00 H new ATOM 0 HB3 PHE A 44 4.995 -14.948 -3.397 1.00 0.00 H new ATOM 0 HD1 PHE A 44 2.833 -12.087 -4.583 1.00 0.00 H new ATOM 0 HD2 PHE A 44 5.159 -15.538 -5.642 1.00 0.00 H new ATOM 0 HE1 PHE A 44 2.311 -11.704 -6.976 1.00 0.00 H new ATOM 0 HE2 PHE A 44 4.633 -15.159 -8.036 1.00 0.00 H new ATOM 0 HZ PHE A 44 3.214 -13.239 -8.704 1.00 0.00 H new ATOM 661 N PHE A 45 1.179 -15.733 -3.003 1.00 0.00 N ATOM 662 CA PHE A 45 0.535 -17.057 -3.237 1.00 0.00 C ATOM 663 C PHE A 45 0.922 -17.590 -4.624 1.00 0.00 C ATOM 664 O PHE A 45 0.862 -18.775 -4.886 1.00 0.00 O ATOM 665 CB PHE A 45 -0.976 -16.775 -3.119 1.00 0.00 C ATOM 666 CG PHE A 45 -1.655 -16.821 -4.474 1.00 0.00 C ATOM 667 CD1 PHE A 45 -1.833 -18.046 -5.127 1.00 0.00 C ATOM 668 CD2 PHE A 45 -2.103 -15.638 -5.072 1.00 0.00 C ATOM 669 CE1 PHE A 45 -2.460 -18.090 -6.378 1.00 0.00 C ATOM 670 CE2 PHE A 45 -2.731 -15.681 -6.324 1.00 0.00 C ATOM 671 CZ PHE A 45 -2.910 -16.906 -6.975 1.00 0.00 C ATOM 0 H PHE A 45 0.535 -14.947 -2.912 1.00 0.00 H new ATOM 0 HA PHE A 45 0.848 -17.823 -2.528 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -1.434 -17.509 -2.456 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -1.131 -15.796 -2.666 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -1.486 -18.959 -4.665 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -1.965 -14.692 -4.569 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -2.596 -19.036 -6.882 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -3.077 -14.768 -6.786 1.00 0.00 H new ATOM 0 HZ PHE A 45 -3.396 -16.939 -7.939 1.00 0.00 H new ATOM 681 N LEU A 46 1.315 -16.718 -5.509 1.00 0.00 N ATOM 682 CA LEU A 46 1.704 -17.163 -6.877 1.00 0.00 C ATOM 683 C LEU A 46 3.189 -17.535 -6.908 1.00 0.00 C ATOM 684 O LEU A 46 3.871 -17.249 -5.936 1.00 0.00 O ATOM 685 CB LEU A 46 1.433 -15.957 -7.778 1.00 0.00 C ATOM 686 CG LEU A 46 -0.076 -15.764 -7.934 1.00 0.00 C ATOM 687 CD1 LEU A 46 -0.401 -14.268 -7.941 1.00 0.00 C ATOM 688 CD2 LEU A 46 -0.536 -16.390 -9.251 1.00 0.00 C ATOM 689 OXT LEU A 46 3.619 -18.100 -7.899 1.00 0.00 O ATOM 0 H LEU A 46 1.384 -15.714 -5.344 1.00 0.00 H new ATOM 0 HA LEU A 46 1.149 -18.044 -7.199 1.00 0.00 H new ATOM 0 HB2 LEU A 46 1.882 -15.061 -7.349 1.00 0.00 H new ATOM 0 HB3 LEU A 46 1.894 -16.108 -8.754 1.00 0.00 H new ATOM 0 HG LEU A 46 -0.592 -16.245 -7.103 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -1.476 -14.130 -8.052 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -0.073 -13.820 -7.003 1.00 0.00 H new ATOM 0 HD13 LEU A 46 0.114 -13.788 -8.773 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -1.612 -16.253 -9.363 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -0.020 -15.909 -10.082 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -0.304 -17.455 -9.248 1.00 0.00 H new