USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=19 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 19:sc= 0.784 USER MOD Set 1.2: A 43 HIS :FLIP no HD1:sc= -13.4! C(o=-15!,f=-13!) USER MOD Set 2.1: A 16 HIS : no HD1:sc= -10.2! C(o=-15!,f=-20!) USER MOD Set 2.2: A 36 TYR OH : rot 176:sc= -4.97! USER MOD Set 3.1: A 32 CYS SG : rot -103:sc= -2.78! USER MOD Set 3.2: A 41 CYS SG : rot -119:sc= -7.86! USER MOD Set 4.1: A 6 CYS SG : rot 149:sc= -0.833! USER MOD Set 4.2: A 14 CYS SG : rot -145:sc= -1.33! USER MOD Set 4.3: A 19 CYS SG : rot -110:sc= 0.0839 USER MOD Set 4.4: A 28 ASN : amide:sc= -0.104 K(o=-1.6,f=-4.6!) USER MOD Set 4.5: A 30 CYS SG : rot -127:sc= 0.63 USER MOD Set 5.1: A 1 VAL N :NH3+ -159:sc= -0.322 (180deg=-1.56!) USER MOD Set 5.2: A 2 SER OG : rot 180:sc= -1.26! USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.0342 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot -101:sc= -0.666! USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 ASN : amide:sc= -0.321 X(o=-0.32,f=-0.0053) USER MOD Single : A 13 TYR OH : rot -110:sc= 0.0922 USER MOD Single : A 18 GLN : amide:sc= -9.31! C(o=-9.3!,f=-16!) USER MOD Single : A 21 TYR OH : rot 30:sc= -0.822 USER MOD Single : A 25 MET CE :methyl -164:sc=-0.000283 (180deg=-0.453) USER MOD Single : A 26 SER OG : rot -62:sc= 0.819 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 -11.244 13.496 -2.106 1.00 0.00 N ATOM 2 CA VAL A 1 -11.086 12.303 -2.988 1.00 0.00 C ATOM 3 C VAL A 1 -9.717 12.332 -3.673 1.00 0.00 C ATOM 4 O VAL A 1 -9.616 12.525 -4.868 1.00 0.00 O ATOM 5 CB VAL A 1 -12.206 12.423 -4.020 1.00 0.00 C ATOM 6 CG1 VAL A 1 -12.197 11.194 -4.931 1.00 0.00 C ATOM 7 CG2 VAL A 1 -13.555 12.514 -3.303 1.00 0.00 C ATOM 0 H1 VAL A 1 -11.979 13.307 -1.395 1.00 0.00 H new ATOM 0 H2 VAL A 1 -10.342 13.696 -1.628 1.00 0.00 H new ATOM 0 H3 VAL A 1 -11.521 14.318 -2.680 1.00 0.00 H new ATOM 0 HA VAL A 1 -11.144 11.367 -2.433 1.00 0.00 H new ATOM 0 HB VAL A 1 -12.051 13.321 -4.619 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -12.996 11.281 -5.667 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -11.237 11.128 -5.444 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -12.351 10.296 -4.332 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -14.354 12.600 -4.040 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -13.709 11.617 -2.703 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -13.564 13.390 -2.655 1.00 0.00 H new ATOM 19 N SER A 2 -8.664 12.140 -2.927 1.00 0.00 N ATOM 20 CA SER A 2 -7.305 12.157 -3.539 1.00 0.00 C ATOM 21 C SER A 2 -6.304 11.444 -2.625 1.00 0.00 C ATOM 22 O SER A 2 -6.503 11.342 -1.432 1.00 0.00 O ATOM 23 CB SER A 2 -6.948 13.638 -3.667 1.00 0.00 C ATOM 24 OG SER A 2 -8.142 14.406 -3.714 1.00 0.00 O ATOM 0 H SER A 2 -8.686 11.972 -1.921 1.00 0.00 H new ATOM 0 HA SER A 2 -7.279 11.645 -4.501 1.00 0.00 H new ATOM 0 HB2 SER A 2 -6.334 13.950 -2.822 1.00 0.00 H new ATOM 0 HB3 SER A 2 -6.359 13.805 -4.568 1.00 0.00 H new ATOM 0 HG SER A 2 -7.917 15.356 -3.795 1.00 0.00 H new ATOM 30 N ILE A 3 -5.230 10.952 -3.176 1.00 0.00 N ATOM 31 CA ILE A 3 -4.216 10.250 -2.338 1.00 0.00 C ATOM 32 C ILE A 3 -2.836 10.889 -2.532 1.00 0.00 C ATOM 33 O ILE A 3 -2.592 11.584 -3.499 1.00 0.00 O ATOM 34 CB ILE A 3 -4.227 8.800 -2.829 1.00 0.00 C ATOM 35 CG1 ILE A 3 -3.604 7.903 -1.758 1.00 0.00 C ATOM 36 CG2 ILE A 3 -3.422 8.679 -4.126 1.00 0.00 C ATOM 37 CD1 ILE A 3 -4.712 7.179 -0.990 1.00 0.00 C ATOM 0 H ILE A 3 -5.010 11.005 -4.170 1.00 0.00 H new ATOM 0 HA ILE A 3 -4.441 10.313 -1.273 1.00 0.00 H new ATOM 0 HB ILE A 3 -5.255 8.492 -3.019 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -2.934 7.178 -2.220 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -3.003 8.501 -1.073 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -3.436 7.644 -4.467 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -3.864 9.319 -4.890 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -2.392 8.988 -3.945 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -4.268 6.540 -0.227 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -5.364 7.912 -0.515 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -5.294 6.569 -1.680 1.00 0.00 H new ATOM 49 N THR A 4 -1.936 10.665 -1.615 1.00 0.00 N ATOM 50 CA THR A 4 -0.576 11.262 -1.733 1.00 0.00 C ATOM 51 C THR A 4 0.489 10.217 -1.386 1.00 0.00 C ATOM 52 O THR A 4 0.181 9.077 -1.095 1.00 0.00 O ATOM 53 CB THR A 4 -0.569 12.396 -0.709 1.00 0.00 C ATOM 54 OG1 THR A 4 -1.883 12.921 -0.580 1.00 0.00 O ATOM 55 CG2 THR A 4 0.381 13.504 -1.165 1.00 0.00 C ATOM 0 H THR A 4 -2.085 10.091 -0.785 1.00 0.00 H new ATOM 0 HA THR A 4 -0.356 11.614 -2.741 1.00 0.00 H new ATOM 0 HB THR A 4 -0.231 12.010 0.253 1.00 0.00 H new ATOM 0 HG1 THR A 4 -1.882 13.648 0.077 1.00 0.00 H new ATOM 0 HG21 THR A 4 0.381 14.309 -0.430 1.00 0.00 H new ATOM 0 HG22 THR A 4 1.389 13.102 -1.262 1.00 0.00 H new ATOM 0 HG23 THR A 4 0.051 13.892 -2.129 1.00 0.00 H new ATOM 63 N LYS A 5 1.737 10.595 -1.411 1.00 0.00 N ATOM 64 CA LYS A 5 2.819 9.622 -1.080 1.00 0.00 C ATOM 65 C LYS A 5 3.019 9.556 0.437 1.00 0.00 C ATOM 66 O LYS A 5 2.319 10.199 1.193 1.00 0.00 O ATOM 67 CB LYS A 5 4.070 10.175 -1.764 1.00 0.00 C ATOM 68 CG LYS A 5 3.850 10.209 -3.277 1.00 0.00 C ATOM 69 CD LYS A 5 5.021 10.930 -3.947 1.00 0.00 C ATOM 70 CE LYS A 5 5.342 10.250 -5.280 1.00 0.00 C ATOM 71 NZ LYS A 5 5.814 11.350 -6.167 1.00 0.00 N ATOM 0 H LYS A 5 2.056 11.535 -1.646 1.00 0.00 H new ATOM 0 HA LYS A 5 2.586 8.611 -1.415 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.287 11.177 -1.395 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.933 9.554 -1.525 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.764 9.194 -3.665 1.00 0.00 H new ATOM 0 HG3 LYS A 5 2.915 10.719 -3.508 1.00 0.00 H new ATOM 0 HD2 LYS A 5 4.771 11.978 -4.112 1.00 0.00 H new ATOM 0 HD3 LYS A 5 5.895 10.910 -3.296 1.00 0.00 H new ATOM 0 HE2 LYS A 5 6.108 9.484 -5.159 1.00 0.00 H new ATOM 0 HE3 LYS A 5 4.462 9.758 -5.695 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 6.054 10.963 -7.102 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 5.062 12.061 -6.269 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 6.656 11.795 -5.750 1.00 0.00 H new ATOM 85 N CYS A 6 3.967 8.779 0.889 1.00 0.00 N ATOM 86 CA CYS A 6 4.205 8.675 2.358 1.00 0.00 C ATOM 87 C CYS A 6 5.519 9.373 2.738 1.00 0.00 C ATOM 88 O CYS A 6 5.589 10.584 2.793 1.00 0.00 O ATOM 89 CB CYS A 6 4.276 7.172 2.638 1.00 0.00 C ATOM 90 SG CYS A 6 2.615 6.461 2.537 1.00 0.00 S ATOM 0 H CYS A 6 4.585 8.214 0.307 1.00 0.00 H new ATOM 0 HA CYS A 6 3.422 9.158 2.943 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.935 6.688 1.917 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.700 6.995 3.627 1.00 0.00 H new ATOM 0 HG CYS A 6 2.694 5.231 2.124 1.00 0.00 H new ATOM 95 N SER A 7 6.560 8.626 3.003 1.00 0.00 N ATOM 96 CA SER A 7 7.856 9.262 3.379 1.00 0.00 C ATOM 97 C SER A 7 8.873 8.191 3.782 1.00 0.00 C ATOM 98 O SER A 7 8.696 7.019 3.511 1.00 0.00 O ATOM 99 CB SER A 7 7.523 10.167 4.568 1.00 0.00 C ATOM 100 OG SER A 7 8.168 9.674 5.736 1.00 0.00 O ATOM 0 H SER A 7 6.568 7.606 2.975 1.00 0.00 H new ATOM 0 HA SER A 7 8.298 9.822 2.554 1.00 0.00 H new ATOM 0 HB2 SER A 7 7.848 11.187 4.364 1.00 0.00 H new ATOM 0 HB3 SER A 7 6.444 10.200 4.722 1.00 0.00 H new ATOM 0 HG SER A 7 7.519 9.189 6.288 1.00 0.00 H new ATOM 106 N SER A 8 9.938 8.582 4.429 1.00 0.00 N ATOM 107 CA SER A 8 10.963 7.584 4.850 1.00 0.00 C ATOM 108 C SER A 8 10.541 6.917 6.162 1.00 0.00 C ATOM 109 O SER A 8 9.606 7.341 6.812 1.00 0.00 O ATOM 110 CB SER A 8 12.246 8.391 5.044 1.00 0.00 C ATOM 111 OG SER A 8 13.024 8.329 3.856 1.00 0.00 O ATOM 0 H SER A 8 10.142 9.548 4.684 1.00 0.00 H new ATOM 0 HA SER A 8 11.092 6.788 4.117 1.00 0.00 H new ATOM 0 HB2 SER A 8 12.005 9.427 5.281 1.00 0.00 H new ATOM 0 HB3 SER A 8 12.814 7.995 5.886 1.00 0.00 H new ATOM 0 HG SER A 8 13.847 8.847 3.977 1.00 0.00 H new ATOM 117 N ASP A 9 11.224 5.877 6.557 1.00 0.00 N ATOM 118 CA ASP A 9 10.859 5.184 7.826 1.00 0.00 C ATOM 119 C ASP A 9 9.339 5.032 7.927 1.00 0.00 C ATOM 120 O ASP A 9 8.784 4.954 9.005 1.00 0.00 O ATOM 121 CB ASP A 9 11.382 6.093 8.939 1.00 0.00 C ATOM 122 CG ASP A 9 12.881 5.859 9.130 1.00 0.00 C ATOM 123 OD1 ASP A 9 13.504 5.352 8.211 1.00 0.00 O ATOM 124 OD2 ASP A 9 13.382 6.189 10.193 1.00 0.00 O ATOM 0 H ASP A 9 12.018 5.477 6.057 1.00 0.00 H new ATOM 0 HA ASP A 9 11.283 4.182 7.886 1.00 0.00 H new ATOM 0 HB2 ASP A 9 11.196 7.137 8.687 1.00 0.00 H new ATOM 0 HB3 ASP A 9 10.850 5.889 9.869 1.00 0.00 H new ATOM 129 N MET A 10 8.661 4.993 6.812 1.00 0.00 N ATOM 130 CA MET A 10 7.178 4.849 6.847 1.00 0.00 C ATOM 131 C MET A 10 6.741 3.640 6.015 1.00 0.00 C ATOM 132 O MET A 10 5.565 3.385 5.845 1.00 0.00 O ATOM 133 CB MET A 10 6.640 6.143 6.239 1.00 0.00 C ATOM 134 CG MET A 10 5.555 6.723 7.148 1.00 0.00 C ATOM 135 SD MET A 10 5.108 8.382 6.578 1.00 0.00 S ATOM 136 CE MET A 10 3.605 8.563 7.569 1.00 0.00 C ATOM 0 H MET A 10 9.070 5.055 5.879 1.00 0.00 H new ATOM 0 HA MET A 10 6.803 4.687 7.858 1.00 0.00 H new ATOM 0 HB2 MET A 10 7.449 6.863 6.116 1.00 0.00 H new ATOM 0 HB3 MET A 10 6.232 5.949 5.247 1.00 0.00 H new ATOM 0 HG2 MET A 10 4.677 6.077 7.142 1.00 0.00 H new ATOM 0 HG3 MET A 10 5.913 6.765 8.177 1.00 0.00 H new ATOM 0 HE1 MET A 10 3.154 9.536 7.372 1.00 0.00 H new ATOM 0 HE2 MET A 10 2.899 7.775 7.306 1.00 0.00 H new ATOM 0 HE3 MET A 10 3.856 8.487 8.627 1.00 0.00 H new ATOM 146 N ASN A 11 7.677 2.893 5.496 1.00 0.00 N ATOM 147 CA ASN A 11 7.309 1.701 4.677 1.00 0.00 C ATOM 148 C ASN A 11 7.584 0.415 5.461 1.00 0.00 C ATOM 149 O ASN A 11 8.608 -0.216 5.297 1.00 0.00 O ATOM 150 CB ASN A 11 8.206 1.777 3.439 1.00 0.00 C ATOM 151 CG ASN A 11 7.468 2.514 2.319 1.00 0.00 C ATOM 152 OD1 ASN A 11 7.176 3.687 2.438 1.00 0.00 O ATOM 153 ND2 ASN A 11 7.153 1.870 1.230 1.00 0.00 N ATOM 0 H ASN A 11 8.678 3.055 5.603 1.00 0.00 H new ATOM 0 HA ASN A 11 6.251 1.692 4.414 1.00 0.00 H new ATOM 0 HB2 ASN A 11 9.134 2.296 3.680 1.00 0.00 H new ATOM 0 HB3 ASN A 11 8.478 0.774 3.111 1.00 0.00 H new ATOM 0 HD21 ASN A 11 6.661 2.351 0.477 1.00 0.00 H new ATOM 0 HD22 ASN A 11 7.399 0.885 1.131 1.00 0.00 H new ATOM 160 N GLY A 12 6.676 0.025 6.314 1.00 0.00 N ATOM 161 CA GLY A 12 6.886 -1.219 7.108 1.00 0.00 C ATOM 162 C GLY A 12 5.586 -2.025 7.154 1.00 0.00 C ATOM 163 O GLY A 12 5.353 -2.794 8.067 1.00 0.00 O ATOM 0 H GLY A 12 5.799 0.513 6.495 1.00 0.00 H new ATOM 0 HA2 GLY A 12 7.681 -1.817 6.662 1.00 0.00 H new ATOM 0 HA3 GLY A 12 7.206 -0.967 8.119 1.00 0.00 H new ATOM 167 N TYR A 13 4.736 -1.856 6.178 1.00 0.00 N ATOM 168 CA TYR A 13 3.451 -2.614 6.169 1.00 0.00 C ATOM 169 C TYR A 13 3.300 -3.384 4.856 1.00 0.00 C ATOM 170 O TYR A 13 3.063 -4.576 4.849 1.00 0.00 O ATOM 171 CB TYR A 13 2.362 -1.548 6.290 1.00 0.00 C ATOM 172 CG TYR A 13 1.010 -2.185 6.085 1.00 0.00 C ATOM 173 CD1 TYR A 13 0.542 -3.138 6.997 1.00 0.00 C ATOM 174 CD2 TYR A 13 0.224 -1.823 4.985 1.00 0.00 C ATOM 175 CE1 TYR A 13 -0.711 -3.729 6.809 1.00 0.00 C ATOM 176 CE2 TYR A 13 -1.031 -2.415 4.796 1.00 0.00 C ATOM 177 CZ TYR A 13 -1.499 -3.369 5.709 1.00 0.00 C ATOM 178 OH TYR A 13 -2.736 -3.952 5.524 1.00 0.00 O ATOM 0 H TYR A 13 4.875 -1.227 5.387 1.00 0.00 H new ATOM 0 HA TYR A 13 3.399 -3.346 6.975 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.408 -1.075 7.271 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.522 -0.764 5.550 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.149 -3.417 7.846 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.585 -1.087 4.282 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.072 -4.464 7.513 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.638 -2.136 3.947 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.702 -4.553 4.750 1.00 0.00 H new ATOM 188 N CYS A 14 3.433 -2.713 3.747 1.00 0.00 N ATOM 189 CA CYS A 14 3.296 -3.409 2.434 1.00 0.00 C ATOM 190 C CYS A 14 4.665 -3.566 1.767 1.00 0.00 C ATOM 191 O CYS A 14 5.349 -2.600 1.493 1.00 0.00 O ATOM 192 CB CYS A 14 2.384 -2.509 1.595 1.00 0.00 C ATOM 193 SG CYS A 14 3.067 -0.833 1.525 1.00 0.00 S ATOM 0 H CYS A 14 3.630 -1.714 3.691 1.00 0.00 H new ATOM 0 HA CYS A 14 2.884 -4.412 2.543 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.286 -2.914 0.588 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.384 -2.486 2.028 1.00 0.00 H new ATOM 0 HG CYS A 14 2.096 0.031 1.508 1.00 0.00 H new ATOM 198 N LEU A 15 5.070 -4.781 1.503 1.00 0.00 N ATOM 199 CA LEU A 15 6.395 -5.005 0.854 1.00 0.00 C ATOM 200 C LEU A 15 6.250 -5.007 -0.671 1.00 0.00 C ATOM 201 O LEU A 15 7.050 -4.431 -1.381 1.00 0.00 O ATOM 202 CB LEU A 15 6.856 -6.384 1.338 1.00 0.00 C ATOM 203 CG LEU A 15 6.838 -6.444 2.869 1.00 0.00 C ATOM 204 CD1 LEU A 15 7.699 -7.617 3.339 1.00 0.00 C ATOM 205 CD2 LEU A 15 7.397 -5.142 3.450 1.00 0.00 C ATOM 0 H LEU A 15 4.540 -5.628 1.709 1.00 0.00 H new ATOM 0 HA LEU A 15 7.107 -4.220 1.110 1.00 0.00 H new ATOM 0 HB2 LEU A 15 6.205 -7.157 0.929 1.00 0.00 H new ATOM 0 HB3 LEU A 15 7.862 -6.588 0.971 1.00 0.00 H new ATOM 0 HG LEU A 15 5.811 -6.578 3.210 1.00 0.00 H new ATOM 0 HD11 LEU A 15 7.688 -7.663 4.428 1.00 0.00 H new ATOM 0 HD12 LEU A 15 7.300 -8.547 2.933 1.00 0.00 H new ATOM 0 HD13 LEU A 15 8.723 -7.479 2.992 1.00 0.00 H new ATOM 0 HD21 LEU A 15 7.381 -5.193 4.539 1.00 0.00 H new ATOM 0 HD22 LEU A 15 8.423 -5.002 3.109 1.00 0.00 H new ATOM 0 HD23 LEU A 15 6.786 -4.303 3.117 1.00 0.00 H new ATOM 217 N HIS A 16 5.239 -5.659 -1.179 1.00 0.00 N ATOM 218 CA HIS A 16 5.051 -5.707 -2.660 1.00 0.00 C ATOM 219 C HIS A 16 3.825 -4.883 -3.061 1.00 0.00 C ATOM 220 O HIS A 16 2.725 -5.390 -3.148 1.00 0.00 O ATOM 221 CB HIS A 16 4.837 -7.188 -2.994 1.00 0.00 C ATOM 222 CG HIS A 16 5.767 -8.035 -2.169 1.00 0.00 C ATOM 223 ND1 HIS A 16 5.539 -8.278 -0.824 1.00 0.00 N ATOM 224 CD2 HIS A 16 6.934 -8.689 -2.476 1.00 0.00 C ATOM 225 CE1 HIS A 16 6.545 -9.045 -0.374 1.00 0.00 C ATOM 226 NE2 HIS A 16 7.425 -9.327 -1.340 1.00 0.00 N ATOM 0 H HIS A 16 4.536 -6.160 -0.635 1.00 0.00 H new ATOM 0 HA HIS A 16 5.905 -5.293 -3.196 1.00 0.00 H new ATOM 0 HB2 HIS A 16 3.803 -7.469 -2.797 1.00 0.00 H new ATOM 0 HB3 HIS A 16 5.017 -7.361 -4.055 1.00 0.00 H new ATOM 0 HD2 HIS A 16 7.400 -8.706 -3.450 1.00 0.00 H new ATOM 0 HE1 HIS A 16 6.633 -9.392 0.645 1.00 0.00 H new ATOM 0 HE2 HIS A 16 8.273 -9.888 -1.262 1.00 0.00 H new ATOM 234 N GLY A 17 4.005 -3.614 -3.305 1.00 0.00 N ATOM 235 CA GLY A 17 2.851 -2.758 -3.697 1.00 0.00 C ATOM 236 C GLY A 17 3.308 -1.304 -3.799 1.00 0.00 C ATOM 237 O GLY A 17 4.263 -0.988 -4.480 1.00 0.00 O ATOM 0 H GLY A 17 4.903 -3.133 -3.250 1.00 0.00 H new ATOM 0 HA2 GLY A 17 2.445 -3.091 -4.652 1.00 0.00 H new ATOM 0 HA3 GLY A 17 2.051 -2.848 -2.962 1.00 0.00 H new ATOM 241 N GLN A 18 2.637 -0.420 -3.119 1.00 0.00 N ATOM 242 CA GLN A 18 3.038 1.016 -3.170 1.00 0.00 C ATOM 243 C GLN A 18 2.458 1.771 -1.971 1.00 0.00 C ATOM 244 O GLN A 18 1.304 1.616 -1.624 1.00 0.00 O ATOM 245 CB GLN A 18 2.471 1.556 -4.489 1.00 0.00 C ATOM 246 CG GLN A 18 0.953 1.353 -4.542 1.00 0.00 C ATOM 247 CD GLN A 18 0.630 0.124 -5.395 1.00 0.00 C ATOM 248 OE1 GLN A 18 1.398 -0.816 -5.445 1.00 0.00 O ATOM 249 NE2 GLN A 18 -0.484 0.092 -6.076 1.00 0.00 N ATOM 0 H GLN A 18 1.830 -0.626 -2.531 1.00 0.00 H new ATOM 0 HA GLN A 18 4.120 1.141 -3.125 1.00 0.00 H new ATOM 0 HB2 GLN A 18 2.706 2.616 -4.586 1.00 0.00 H new ATOM 0 HB3 GLN A 18 2.942 1.047 -5.330 1.00 0.00 H new ATOM 0 HG2 GLN A 18 0.558 1.223 -3.535 1.00 0.00 H new ATOM 0 HG3 GLN A 18 0.472 2.236 -4.962 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -1.130 0.881 -6.035 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -0.708 -0.722 -6.649 1.00 0.00 H new ATOM 258 N CYS A 19 3.255 2.582 -1.330 1.00 0.00 N ATOM 259 CA CYS A 19 2.756 3.343 -0.149 1.00 0.00 C ATOM 260 C CYS A 19 1.990 4.587 -0.602 1.00 0.00 C ATOM 261 O CYS A 19 2.280 5.170 -1.628 1.00 0.00 O ATOM 262 CB CYS A 19 4.013 3.740 0.626 1.00 0.00 C ATOM 263 SG CYS A 19 3.674 3.677 2.402 1.00 0.00 S ATOM 0 H CYS A 19 4.231 2.751 -1.573 1.00 0.00 H new ATOM 0 HA CYS A 19 2.070 2.754 0.460 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.834 3.067 0.378 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.327 4.744 0.341 1.00 0.00 H new ATOM 0 HG CYS A 19 3.650 4.885 2.882 1.00 0.00 H new ATOM 268 N ILE A 20 1.012 4.999 0.157 1.00 0.00 N ATOM 269 CA ILE A 20 0.224 6.210 -0.227 1.00 0.00 C ATOM 270 C ILE A 20 -0.485 6.777 1.009 1.00 0.00 C ATOM 271 O ILE A 20 -0.252 6.344 2.120 1.00 0.00 O ATOM 272 CB ILE A 20 -0.813 5.757 -1.277 1.00 0.00 C ATOM 273 CG1 ILE A 20 -0.569 4.304 -1.717 1.00 0.00 C ATOM 274 CG2 ILE A 20 -0.708 6.664 -2.503 1.00 0.00 C ATOM 275 CD1 ILE A 20 -1.788 3.794 -2.488 1.00 0.00 C ATOM 0 H ILE A 20 0.723 4.551 1.027 1.00 0.00 H new ATOM 0 HA ILE A 20 0.869 6.989 -0.633 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.804 5.821 -0.827 1.00 0.00 H new ATOM 0 HG12 ILE A 20 0.321 4.247 -2.344 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -0.387 3.675 -0.846 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -1.437 6.351 -3.250 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -0.907 7.695 -2.211 1.00 0.00 H new ATOM 0 HG23 ILE A 20 0.295 6.593 -2.923 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -1.616 2.764 -2.800 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -2.668 3.837 -1.846 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -1.949 4.418 -3.367 1.00 0.00 H new ATOM 287 N TYR A 21 -1.343 7.746 0.829 1.00 0.00 N ATOM 288 CA TYR A 21 -2.053 8.337 2.002 1.00 0.00 C ATOM 289 C TYR A 21 -3.419 8.888 1.574 1.00 0.00 C ATOM 290 O TYR A 21 -3.528 9.639 0.628 1.00 0.00 O ATOM 291 CB TYR A 21 -1.129 9.462 2.483 1.00 0.00 C ATOM 292 CG TYR A 21 -1.907 10.451 3.317 1.00 0.00 C ATOM 293 CD1 TYR A 21 -2.613 11.485 2.693 1.00 0.00 C ATOM 294 CD2 TYR A 21 -1.917 10.338 4.713 1.00 0.00 C ATOM 295 CE1 TYR A 21 -3.331 12.407 3.464 1.00 0.00 C ATOM 296 CE2 TYR A 21 -2.637 11.260 5.484 1.00 0.00 C ATOM 297 CZ TYR A 21 -3.343 12.293 4.860 1.00 0.00 C ATOM 298 OH TYR A 21 -4.051 13.202 5.620 1.00 0.00 O ATOM 0 H TYR A 21 -1.582 8.153 -0.075 1.00 0.00 H new ATOM 0 HA TYR A 21 -2.249 7.608 2.788 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -0.310 9.045 3.069 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -0.683 9.968 1.627 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -2.604 11.572 1.617 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -1.370 9.541 5.195 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -3.875 13.206 2.983 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -2.647 11.173 6.560 1.00 0.00 H new ATOM 0 HH TYR A 21 -4.821 13.527 5.108 1.00 0.00 H new ATOM 308 N LEU A 22 -4.462 8.516 2.264 1.00 0.00 N ATOM 309 CA LEU A 22 -5.818 9.013 1.892 1.00 0.00 C ATOM 310 C LEU A 22 -6.038 10.438 2.410 1.00 0.00 C ATOM 311 O LEU A 22 -5.814 10.729 3.567 1.00 0.00 O ATOM 312 CB LEU A 22 -6.778 8.050 2.583 1.00 0.00 C ATOM 313 CG LEU A 22 -6.871 6.761 1.781 1.00 0.00 C ATOM 314 CD1 LEU A 22 -7.604 5.709 2.612 1.00 0.00 C ATOM 315 CD2 LEU A 22 -7.637 7.024 0.484 1.00 0.00 C ATOM 0 H LEU A 22 -4.435 7.890 3.069 1.00 0.00 H new ATOM 0 HA LEU A 22 -5.959 9.049 0.812 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -6.431 7.837 3.594 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -7.764 8.506 2.674 1.00 0.00 H new ATOM 0 HG LEU A 22 -5.871 6.401 1.539 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -7.675 4.781 2.044 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -7.055 5.528 3.536 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -8.606 6.066 2.850 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -7.705 6.101 -0.092 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -8.640 7.379 0.720 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -7.113 7.780 -0.101 1.00 0.00 H new ATOM 327 N VAL A 23 -6.489 11.327 1.564 1.00 0.00 N ATOM 328 CA VAL A 23 -6.735 12.726 2.018 1.00 0.00 C ATOM 329 C VAL A 23 -8.174 12.867 2.521 1.00 0.00 C ATOM 330 O VAL A 23 -8.446 13.601 3.450 1.00 0.00 O ATOM 331 CB VAL A 23 -6.495 13.606 0.791 1.00 0.00 C ATOM 332 CG1 VAL A 23 -7.695 13.519 -0.155 1.00 0.00 C ATOM 333 CG2 VAL A 23 -6.307 15.054 1.249 1.00 0.00 C ATOM 0 H VAL A 23 -6.697 11.145 0.582 1.00 0.00 H new ATOM 0 HA VAL A 23 -6.081 13.012 2.842 1.00 0.00 H new ATOM 0 HB VAL A 23 -5.604 13.264 0.264 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -7.517 14.148 -1.027 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -7.832 12.486 -0.475 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -8.592 13.861 0.362 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -6.135 15.691 0.381 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -7.202 15.389 1.773 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -5.450 15.115 1.919 1.00 0.00 H new ATOM 343 N ASP A 24 -9.097 12.158 1.927 1.00 0.00 N ATOM 344 CA ASP A 24 -10.510 12.244 2.392 1.00 0.00 C ATOM 345 C ASP A 24 -10.658 11.402 3.659 1.00 0.00 C ATOM 346 O ASP A 24 -11.554 11.598 4.455 1.00 0.00 O ATOM 347 CB ASP A 24 -11.344 11.658 1.251 1.00 0.00 C ATOM 348 CG ASP A 24 -10.808 10.272 0.886 1.00 0.00 C ATOM 349 OD1 ASP A 24 -10.706 9.445 1.777 1.00 0.00 O ATOM 350 OD2 ASP A 24 -10.510 10.062 -0.278 1.00 0.00 O ATOM 0 H ASP A 24 -8.934 11.526 1.143 1.00 0.00 H new ATOM 0 HA ASP A 24 -10.824 13.261 2.627 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -12.390 11.588 1.550 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -11.304 12.315 0.382 1.00 0.00 H new ATOM 355 N MET A 25 -9.755 10.483 3.852 1.00 0.00 N ATOM 356 CA MET A 25 -9.783 9.627 5.067 1.00 0.00 C ATOM 357 C MET A 25 -8.356 9.509 5.597 1.00 0.00 C ATOM 358 O MET A 25 -7.787 8.436 5.639 1.00 0.00 O ATOM 359 CB MET A 25 -10.305 8.269 4.594 1.00 0.00 C ATOM 360 CG MET A 25 -11.378 7.769 5.563 1.00 0.00 C ATOM 361 SD MET A 25 -11.449 5.961 5.507 1.00 0.00 S ATOM 362 CE MET A 25 -11.961 5.810 3.778 1.00 0.00 C ATOM 0 H MET A 25 -8.988 10.287 3.209 1.00 0.00 H new ATOM 0 HA MET A 25 -10.410 10.025 5.865 1.00 0.00 H new ATOM 0 HB2 MET A 25 -10.719 8.357 3.590 1.00 0.00 H new ATOM 0 HB3 MET A 25 -9.486 7.552 4.540 1.00 0.00 H new ATOM 0 HG2 MET A 25 -11.152 8.103 6.576 1.00 0.00 H new ATOM 0 HG3 MET A 25 -12.348 8.190 5.297 1.00 0.00 H new ATOM 0 HE1 MET A 25 -12.340 4.804 3.597 1.00 0.00 H new ATOM 0 HE2 MET A 25 -12.745 6.537 3.566 1.00 0.00 H new ATOM 0 HE3 MET A 25 -11.107 5.998 3.128 1.00 0.00 H new ATOM 372 N SER A 26 -7.774 10.623 5.968 1.00 0.00 N ATOM 373 CA SER A 26 -6.368 10.636 6.474 1.00 0.00 C ATOM 374 C SER A 26 -6.016 9.319 7.160 1.00 0.00 C ATOM 375 O SER A 26 -6.239 9.125 8.338 1.00 0.00 O ATOM 376 CB SER A 26 -6.309 11.801 7.455 1.00 0.00 C ATOM 377 OG SER A 26 -5.724 11.367 8.676 1.00 0.00 O ATOM 0 H SER A 26 -8.223 11.539 5.941 1.00 0.00 H new ATOM 0 HA SER A 26 -5.647 10.751 5.664 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.725 12.618 7.031 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.312 12.187 7.638 1.00 0.00 H new ATOM 0 HG SER A 26 -6.281 10.667 9.075 1.00 0.00 H new ATOM 383 N GLN A 27 -5.465 8.417 6.407 1.00 0.00 N ATOM 384 CA GLN A 27 -5.075 7.094 6.959 1.00 0.00 C ATOM 385 C GLN A 27 -4.014 6.463 6.054 1.00 0.00 C ATOM 386 O GLN A 27 -4.073 6.575 4.846 1.00 0.00 O ATOM 387 CB GLN A 27 -6.360 6.264 6.946 1.00 0.00 C ATOM 388 CG GLN A 27 -6.008 4.783 7.080 1.00 0.00 C ATOM 389 CD GLN A 27 -6.884 4.145 8.159 1.00 0.00 C ATOM 390 OE1 GLN A 27 -6.420 3.861 9.246 1.00 0.00 O ATOM 391 NE2 GLN A 27 -8.141 3.905 7.904 1.00 0.00 N ATOM 0 H GLN A 27 -5.264 8.541 5.415 1.00 0.00 H new ATOM 0 HA GLN A 27 -4.652 7.160 7.962 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -7.012 6.570 7.764 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -6.908 6.437 6.020 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -6.158 4.275 6.127 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -4.955 4.671 7.338 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -8.531 4.143 6.992 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -8.734 3.479 8.617 1.00 0.00 H new ATOM 400 N ASN A 28 -3.042 5.810 6.622 1.00 0.00 N ATOM 401 CA ASN A 28 -1.980 5.188 5.782 1.00 0.00 C ATOM 402 C ASN A 28 -2.598 4.238 4.753 1.00 0.00 C ATOM 403 O ASN A 28 -3.162 3.217 5.094 1.00 0.00 O ATOM 404 CB ASN A 28 -1.095 4.419 6.763 1.00 0.00 C ATOM 405 CG ASN A 28 0.314 4.284 6.184 1.00 0.00 C ATOM 406 OD1 ASN A 28 0.586 4.762 5.101 1.00 0.00 O ATOM 407 ND2 ASN A 28 1.227 3.647 6.863 1.00 0.00 N ATOM 0 H ASN A 28 -2.935 5.679 7.628 1.00 0.00 H new ATOM 0 HA ASN A 28 -1.414 5.931 5.221 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -1.058 4.940 7.720 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -1.517 3.432 6.953 1.00 0.00 H new ATOM 0 HD21 ASN A 28 2.169 3.550 6.485 1.00 0.00 H new ATOM 0 HD22 ASN A 28 0.999 3.246 7.772 1.00 0.00 H new ATOM 414 N TYR A 29 -2.490 4.566 3.495 1.00 0.00 N ATOM 415 CA TYR A 29 -3.064 3.683 2.437 1.00 0.00 C ATOM 416 C TYR A 29 -1.937 2.939 1.715 1.00 0.00 C ATOM 417 O TYR A 29 -1.054 3.541 1.140 1.00 0.00 O ATOM 418 CB TYR A 29 -3.784 4.635 1.478 1.00 0.00 C ATOM 419 CG TYR A 29 -4.503 3.839 0.411 1.00 0.00 C ATOM 420 CD1 TYR A 29 -3.776 3.076 -0.512 1.00 0.00 C ATOM 421 CD2 TYR A 29 -5.901 3.866 0.344 1.00 0.00 C ATOM 422 CE1 TYR A 29 -4.445 2.342 -1.498 1.00 0.00 C ATOM 423 CE2 TYR A 29 -6.572 3.132 -0.642 1.00 0.00 C ATOM 424 CZ TYR A 29 -5.844 2.370 -1.563 1.00 0.00 C ATOM 425 OH TYR A 29 -6.504 1.647 -2.535 1.00 0.00 O ATOM 0 H TYR A 29 -2.029 5.409 3.152 1.00 0.00 H new ATOM 0 HA TYR A 29 -3.739 2.928 2.841 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.496 5.250 2.028 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -3.066 5.313 1.017 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -2.697 3.054 -0.463 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -6.463 4.454 1.054 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -3.883 1.754 -2.209 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -7.651 3.154 -0.692 1.00 0.00 H new ATOM 0 HH TYR A 29 -7.471 1.776 -2.438 1.00 0.00 H new ATOM 435 N CYS A 30 -1.960 1.634 1.737 1.00 0.00 N ATOM 436 CA CYS A 30 -0.889 0.858 1.046 1.00 0.00 C ATOM 437 C CYS A 30 -1.510 -0.163 0.090 1.00 0.00 C ATOM 438 O CYS A 30 -2.126 -1.123 0.508 1.00 0.00 O ATOM 439 CB CYS A 30 -0.126 0.142 2.161 1.00 0.00 C ATOM 440 SG CYS A 30 1.230 1.194 2.739 1.00 0.00 S ATOM 0 H CYS A 30 -2.672 1.072 2.203 1.00 0.00 H new ATOM 0 HA CYS A 30 -0.237 1.500 0.454 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.799 -0.088 2.987 1.00 0.00 H new ATOM 0 HB3 CYS A 30 0.266 -0.807 1.796 1.00 0.00 H new ATOM 0 HG CYS A 30 2.345 0.527 2.696 1.00 0.00 H new ATOM 445 N ARG A 31 -1.352 0.032 -1.192 1.00 0.00 N ATOM 446 CA ARG A 31 -1.933 -0.936 -2.165 1.00 0.00 C ATOM 447 C ARG A 31 -0.974 -2.111 -2.372 1.00 0.00 C ATOM 448 O ARG A 31 0.027 -1.997 -3.052 1.00 0.00 O ATOM 449 CB ARG A 31 -2.104 -0.149 -3.466 1.00 0.00 C ATOM 450 CG ARG A 31 -2.365 -1.120 -4.622 1.00 0.00 C ATOM 451 CD ARG A 31 -3.416 -2.150 -4.203 1.00 0.00 C ATOM 452 NE ARG A 31 -4.643 -1.356 -3.922 1.00 0.00 N ATOM 453 CZ ARG A 31 -5.762 -1.962 -3.633 1.00 0.00 C ATOM 454 NH1 ARG A 31 -5.741 -3.180 -3.164 1.00 0.00 N ATOM 455 NH2 ARG A 31 -6.902 -1.353 -3.813 1.00 0.00 N ATOM 0 H ARG A 31 -0.848 0.816 -1.606 1.00 0.00 H new ATOM 0 HA ARG A 31 -2.879 -1.350 -1.817 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -2.933 0.553 -3.372 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -1.209 0.440 -3.667 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -2.708 -0.572 -5.499 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -1.440 -1.624 -4.903 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -3.591 -2.880 -4.994 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -3.095 -2.705 -3.322 1.00 0.00 H new ATOM 0 HE ARG A 31 -4.609 -0.337 -3.955 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -4.850 -3.657 -3.024 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -6.615 -3.655 -2.938 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -6.920 -0.402 -4.180 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -7.776 -1.828 -3.587 1.00 0.00 H new ATOM 469 N CYS A 32 -1.272 -3.239 -1.787 1.00 0.00 N ATOM 470 CA CYS A 32 -0.377 -4.421 -1.946 1.00 0.00 C ATOM 471 C CYS A 32 -0.647 -5.115 -3.284 1.00 0.00 C ATOM 472 O CYS A 32 -1.561 -4.764 -4.002 1.00 0.00 O ATOM 473 CB CYS A 32 -0.735 -5.345 -0.780 1.00 0.00 C ATOM 474 SG CYS A 32 -0.390 -4.503 0.783 1.00 0.00 S ATOM 0 H CYS A 32 -2.096 -3.393 -1.206 1.00 0.00 H new ATOM 0 HA CYS A 32 0.677 -4.145 -1.941 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.788 -5.622 -0.832 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.159 -6.268 -0.843 1.00 0.00 H new ATOM 0 HG CYS A 32 0.711 -4.970 1.294 1.00 0.00 H new ATOM 479 N GLU A 33 0.142 -6.098 -3.623 1.00 0.00 N ATOM 480 CA GLU A 33 -0.071 -6.814 -4.911 1.00 0.00 C ATOM 481 C GLU A 33 -1.205 -7.832 -4.760 1.00 0.00 C ATOM 482 O GLU A 33 -1.262 -8.575 -3.801 1.00 0.00 O ATOM 483 CB GLU A 33 1.257 -7.515 -5.197 1.00 0.00 C ATOM 484 CG GLU A 33 1.047 -8.606 -6.245 1.00 0.00 C ATOM 485 CD GLU A 33 2.344 -9.397 -6.430 1.00 0.00 C ATOM 486 OE1 GLU A 33 3.375 -8.771 -6.612 1.00 0.00 O ATOM 487 OE2 GLU A 33 2.283 -10.614 -6.387 1.00 0.00 O ATOM 0 H GLU A 33 0.925 -6.436 -3.063 1.00 0.00 H new ATOM 0 HA GLU A 33 -0.354 -6.143 -5.722 1.00 0.00 H new ATOM 0 HB2 GLU A 33 1.992 -6.792 -5.552 1.00 0.00 H new ATOM 0 HB3 GLU A 33 1.655 -7.950 -4.280 1.00 0.00 H new ATOM 0 HG2 GLU A 33 0.243 -9.273 -5.934 1.00 0.00 H new ATOM 0 HG3 GLU A 33 0.743 -8.161 -7.192 1.00 0.00 H new ATOM 494 N VAL A 34 -2.114 -7.862 -5.695 1.00 0.00 N ATOM 495 CA VAL A 34 -3.250 -8.825 -5.599 1.00 0.00 C ATOM 496 C VAL A 34 -2.762 -10.255 -5.846 1.00 0.00 C ATOM 497 O VAL A 34 -3.347 -11.209 -5.372 1.00 0.00 O ATOM 498 CB VAL A 34 -4.231 -8.393 -6.690 1.00 0.00 C ATOM 499 CG1 VAL A 34 -5.579 -9.078 -6.461 1.00 0.00 C ATOM 500 CG2 VAL A 34 -4.422 -6.875 -6.635 1.00 0.00 C ATOM 0 H VAL A 34 -2.121 -7.263 -6.521 1.00 0.00 H new ATOM 0 HA VAL A 34 -3.711 -8.818 -4.611 1.00 0.00 H new ATOM 0 HB VAL A 34 -3.835 -8.676 -7.665 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -6.280 -8.771 -7.238 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -5.448 -10.160 -6.497 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -5.971 -8.792 -5.485 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -5.121 -6.568 -7.413 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -4.818 -6.593 -5.659 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -3.463 -6.382 -6.794 1.00 0.00 H new ATOM 510 N GLY A 35 -1.694 -10.412 -6.580 1.00 0.00 N ATOM 511 CA GLY A 35 -1.171 -11.781 -6.850 1.00 0.00 C ATOM 512 C GLY A 35 -0.778 -12.452 -5.530 1.00 0.00 C ATOM 513 O GLY A 35 -0.532 -13.641 -5.477 1.00 0.00 O ATOM 0 H GLY A 35 -1.162 -9.652 -7.004 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -1.928 -12.376 -7.361 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -0.308 -11.727 -7.513 1.00 0.00 H new ATOM 517 N TYR A 36 -0.716 -11.700 -4.463 1.00 0.00 N ATOM 518 CA TYR A 36 -0.338 -12.297 -3.148 1.00 0.00 C ATOM 519 C TYR A 36 -1.539 -13.011 -2.525 1.00 0.00 C ATOM 520 O TYR A 36 -2.624 -13.008 -3.073 1.00 0.00 O ATOM 521 CB TYR A 36 0.082 -11.106 -2.286 1.00 0.00 C ATOM 522 CG TYR A 36 1.581 -11.103 -2.129 1.00 0.00 C ATOM 523 CD1 TYR A 36 2.384 -10.457 -3.078 1.00 0.00 C ATOM 524 CD2 TYR A 36 2.170 -11.748 -1.037 1.00 0.00 C ATOM 525 CE1 TYR A 36 3.775 -10.456 -2.933 1.00 0.00 C ATOM 526 CE2 TYR A 36 3.562 -11.747 -0.893 1.00 0.00 C ATOM 527 CZ TYR A 36 4.365 -11.102 -1.840 1.00 0.00 C ATOM 528 OH TYR A 36 5.738 -11.102 -1.695 1.00 0.00 O ATOM 0 H TYR A 36 -0.911 -10.699 -4.445 1.00 0.00 H new ATOM 0 HA TYR A 36 0.456 -13.038 -3.242 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -0.248 -10.175 -2.747 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -0.397 -11.164 -1.308 1.00 0.00 H new ATOM 0 HD1 TYR A 36 1.929 -9.960 -3.922 1.00 0.00 H new ATOM 0 HD2 TYR A 36 1.551 -12.246 -0.305 1.00 0.00 H new ATOM 0 HE1 TYR A 36 4.394 -9.957 -3.664 1.00 0.00 H new ATOM 0 HE2 TYR A 36 4.017 -12.245 -0.050 1.00 0.00 H new ATOM 0 HH TYR A 36 5.978 -11.538 -0.851 1.00 0.00 H new ATOM 538 N THR A 37 -1.362 -13.616 -1.381 1.00 0.00 N ATOM 539 CA THR A 37 -2.515 -14.319 -0.734 1.00 0.00 C ATOM 540 C THR A 37 -2.954 -13.569 0.525 1.00 0.00 C ATOM 541 O THR A 37 -3.531 -14.135 1.433 1.00 0.00 O ATOM 542 CB THR A 37 -2.032 -15.738 -0.386 1.00 0.00 C ATOM 543 OG1 THR A 37 -2.717 -16.198 0.769 1.00 0.00 O ATOM 544 CG2 THR A 37 -0.524 -15.750 -0.116 1.00 0.00 C ATOM 0 H THR A 37 -0.481 -13.656 -0.869 1.00 0.00 H new ATOM 0 HA THR A 37 -3.376 -14.360 -1.401 1.00 0.00 H new ATOM 0 HB THR A 37 -2.240 -16.392 -1.233 1.00 0.00 H new ATOM 0 HG1 THR A 37 -3.529 -15.665 0.902 1.00 0.00 H new ATOM 0 HG21 THR A 37 -0.206 -16.764 0.128 1.00 0.00 H new ATOM 0 HG22 THR A 37 0.007 -15.407 -1.004 1.00 0.00 H new ATOM 0 HG23 THR A 37 -0.299 -15.088 0.720 1.00 0.00 H new ATOM 552 N GLY A 38 -2.693 -12.294 0.584 1.00 0.00 N ATOM 553 CA GLY A 38 -3.102 -11.507 1.780 1.00 0.00 C ATOM 554 C GLY A 38 -3.190 -10.027 1.411 1.00 0.00 C ATOM 555 O GLY A 38 -2.580 -9.578 0.460 1.00 0.00 O ATOM 0 H GLY A 38 -2.215 -11.763 -0.143 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -4.066 -11.859 2.148 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -2.382 -11.650 2.586 1.00 0.00 H new ATOM 559 N VAL A 39 -3.940 -9.261 2.157 1.00 0.00 N ATOM 560 CA VAL A 39 -4.059 -7.808 1.849 1.00 0.00 C ATOM 561 C VAL A 39 -2.895 -7.045 2.487 1.00 0.00 C ATOM 562 O VAL A 39 -3.075 -6.004 3.088 1.00 0.00 O ATOM 563 CB VAL A 39 -5.388 -7.379 2.472 1.00 0.00 C ATOM 564 CG1 VAL A 39 -5.544 -5.862 2.354 1.00 0.00 C ATOM 565 CG2 VAL A 39 -6.540 -8.067 1.735 1.00 0.00 C ATOM 0 H VAL A 39 -4.475 -9.579 2.965 1.00 0.00 H new ATOM 0 HA VAL A 39 -4.029 -7.604 0.779 1.00 0.00 H new ATOM 0 HB VAL A 39 -5.404 -7.664 3.524 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -6.492 -5.558 2.798 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -4.724 -5.370 2.877 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -5.528 -5.575 1.303 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -7.488 -7.763 2.178 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -6.522 -7.781 0.683 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -6.431 -9.148 1.819 1.00 0.00 H new ATOM 575 N ARG A 40 -1.705 -7.564 2.367 1.00 0.00 N ATOM 576 CA ARG A 40 -0.526 -6.885 2.970 1.00 0.00 C ATOM 577 C ARG A 40 0.758 -7.329 2.254 1.00 0.00 C ATOM 578 O ARG A 40 1.846 -7.193 2.775 1.00 0.00 O ATOM 579 CB ARG A 40 -0.534 -7.340 4.429 1.00 0.00 C ATOM 580 CG ARG A 40 0.646 -6.709 5.179 1.00 0.00 C ATOM 581 CD ARG A 40 1.422 -7.775 5.965 1.00 0.00 C ATOM 582 NE ARG A 40 1.399 -9.011 5.128 1.00 0.00 N ATOM 583 CZ ARG A 40 1.249 -10.175 5.700 1.00 0.00 C ATOM 584 NH1 ARG A 40 1.861 -10.433 6.823 1.00 0.00 N ATOM 585 NH2 ARG A 40 0.488 -11.081 5.148 1.00 0.00 N ATOM 0 H ARG A 40 -1.498 -8.433 1.875 1.00 0.00 H new ATOM 0 HA ARG A 40 -0.566 -5.799 2.883 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -1.473 -7.053 4.903 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -0.470 -8.427 4.480 1.00 0.00 H new ATOM 0 HG2 ARG A 40 1.312 -6.216 4.471 1.00 0.00 H new ATOM 0 HG3 ARG A 40 0.281 -5.941 5.861 1.00 0.00 H new ATOM 0 HD2 ARG A 40 2.446 -7.451 6.153 1.00 0.00 H new ATOM 0 HD3 ARG A 40 0.961 -7.954 6.936 1.00 0.00 H new ATOM 0 HE ARG A 40 1.500 -8.946 4.115 1.00 0.00 H new ATOM 0 HH11 ARG A 40 2.456 -9.725 7.254 1.00 0.00 H new ATOM 0 HH12 ARG A 40 1.744 -11.342 7.270 1.00 0.00 H new ATOM 0 HH21 ARG A 40 0.010 -10.880 4.270 1.00 0.00 H new ATOM 0 HH22 ARG A 40 0.371 -11.990 5.595 1.00 0.00 H new ATOM 599 N CYS A 41 0.626 -7.848 1.057 1.00 0.00 N ATOM 600 CA CYS A 41 1.816 -8.308 0.269 1.00 0.00 C ATOM 601 C CYS A 41 2.960 -8.747 1.189 1.00 0.00 C ATOM 602 O CYS A 41 3.809 -7.963 1.562 1.00 0.00 O ATOM 603 CB CYS A 41 2.235 -7.106 -0.583 1.00 0.00 C ATOM 604 SG CYS A 41 2.355 -5.622 0.447 1.00 0.00 S ATOM 0 H CYS A 41 -0.269 -7.975 0.585 1.00 0.00 H new ATOM 0 HA CYS A 41 1.572 -9.175 -0.345 1.00 0.00 H new ATOM 0 HB2 CYS A 41 3.195 -7.306 -1.060 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.510 -6.946 -1.381 1.00 0.00 H new ATOM 0 HG CYS A 41 1.510 -4.730 0.023 1.00 0.00 H new ATOM 609 N GLU A 42 2.984 -9.998 1.552 1.00 0.00 N ATOM 610 CA GLU A 42 4.069 -10.502 2.445 1.00 0.00 C ATOM 611 C GLU A 42 4.288 -11.998 2.215 1.00 0.00 C ATOM 612 O GLU A 42 5.402 -12.482 2.241 1.00 0.00 O ATOM 613 CB GLU A 42 3.568 -10.251 3.864 1.00 0.00 C ATOM 614 CG GLU A 42 4.661 -10.627 4.866 1.00 0.00 C ATOM 615 CD GLU A 42 4.391 -12.032 5.411 1.00 0.00 C ATOM 616 OE1 GLU A 42 3.516 -12.162 6.250 1.00 0.00 O ATOM 617 OE2 GLU A 42 5.065 -12.952 4.979 1.00 0.00 O ATOM 0 H GLU A 42 2.298 -10.697 1.269 1.00 0.00 H new ATOM 0 HA GLU A 42 5.021 -10.005 2.256 1.00 0.00 H new ATOM 0 HB2 GLU A 42 3.295 -9.203 3.984 1.00 0.00 H new ATOM 0 HB3 GLU A 42 2.669 -10.838 4.053 1.00 0.00 H new ATOM 0 HG2 GLU A 42 5.638 -10.594 4.384 1.00 0.00 H new ATOM 0 HG3 GLU A 42 4.684 -9.906 5.683 1.00 0.00 H new ATOM 624 N HIS A 43 3.236 -12.735 1.976 1.00 0.00 N ATOM 625 CA HIS A 43 3.399 -14.194 1.728 1.00 0.00 C ATOM 626 C HIS A 43 2.877 -14.556 0.332 1.00 0.00 C ATOM 627 O HIS A 43 1.725 -14.324 -0.005 1.00 0.00 O ATOM 628 CB HIS A 43 2.604 -14.904 2.830 1.00 0.00 C ATOM 629 CG HIS A 43 1.161 -14.480 2.803 1.00 0.00 C ATOM 630 ND1 HIS A 43 0.553 -13.274 3.044 1.00 0.00 N flip ATOM 631 CD2 HIS A 43 0.136 -15.371 2.527 1.00 0.00 C flip ATOM 632 CE1 HIS A 43 -0.827 -13.412 2.922 1.00 0.00 C flip ATOM 633 NE2 HIS A 43 -1.024 -14.695 2.610 1.00 0.00 N flip ATOM 0 H HIS A 43 2.276 -12.391 1.942 1.00 0.00 H new ATOM 0 HA HIS A 43 4.446 -14.497 1.755 1.00 0.00 H new ATOM 0 HB2 HIS A 43 2.673 -15.984 2.697 1.00 0.00 H new ATOM 0 HB3 HIS A 43 3.037 -14.674 3.803 1.00 0.00 H new ATOM 0 HD2 HIS A 43 0.248 -16.418 2.288 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -1.577 -12.646 3.052 1.00 0.00 H new ATOM 0 HE2 HIS A 43 -1.942 -15.112 2.454 1.00 0.00 H new ATOM 641 N PHE A 44 3.731 -15.112 -0.483 1.00 0.00 N ATOM 642 CA PHE A 44 3.329 -15.493 -1.867 1.00 0.00 C ATOM 643 C PHE A 44 2.677 -16.878 -1.862 1.00 0.00 C ATOM 644 O PHE A 44 3.278 -17.858 -1.467 1.00 0.00 O ATOM 645 CB PHE A 44 4.646 -15.509 -2.650 1.00 0.00 C ATOM 646 CG PHE A 44 4.383 -15.611 -4.136 1.00 0.00 C ATOM 647 CD1 PHE A 44 3.577 -14.663 -4.781 1.00 0.00 C ATOM 648 CD2 PHE A 44 4.962 -16.650 -4.874 1.00 0.00 C ATOM 649 CE1 PHE A 44 3.352 -14.756 -6.160 1.00 0.00 C ATOM 650 CE2 PHE A 44 4.737 -16.743 -6.252 1.00 0.00 C ATOM 651 CZ PHE A 44 3.932 -15.795 -6.895 1.00 0.00 C ATOM 0 H PHE A 44 4.701 -15.321 -0.246 1.00 0.00 H new ATOM 0 HA PHE A 44 2.600 -14.810 -2.303 1.00 0.00 H new ATOM 0 HB2 PHE A 44 5.212 -14.602 -2.437 1.00 0.00 H new ATOM 0 HB3 PHE A 44 5.258 -16.351 -2.325 1.00 0.00 H new ATOM 0 HD1 PHE A 44 3.129 -13.860 -4.214 1.00 0.00 H new ATOM 0 HD2 PHE A 44 5.584 -17.381 -4.379 1.00 0.00 H new ATOM 0 HE1 PHE A 44 2.730 -14.025 -6.656 1.00 0.00 H new ATOM 0 HE2 PHE A 44 5.184 -17.546 -6.819 1.00 0.00 H new ATOM 0 HZ PHE A 44 3.759 -15.866 -7.959 1.00 0.00 H new ATOM 661 N PHE A 45 1.450 -16.960 -2.292 1.00 0.00 N ATOM 662 CA PHE A 45 0.746 -18.273 -2.308 1.00 0.00 C ATOM 663 C PHE A 45 1.042 -19.009 -3.622 1.00 0.00 C ATOM 664 O PHE A 45 0.755 -20.181 -3.768 1.00 0.00 O ATOM 665 CB PHE A 45 -0.740 -17.899 -2.167 1.00 0.00 C ATOM 666 CG PHE A 45 -1.593 -18.617 -3.192 1.00 0.00 C ATOM 667 CD1 PHE A 45 -1.909 -19.969 -3.021 1.00 0.00 C ATOM 668 CD2 PHE A 45 -2.065 -17.923 -4.311 1.00 0.00 C ATOM 669 CE1 PHE A 45 -2.699 -20.628 -3.971 1.00 0.00 C ATOM 670 CE2 PHE A 45 -2.854 -18.581 -5.261 1.00 0.00 C ATOM 671 CZ PHE A 45 -3.172 -19.934 -5.091 1.00 0.00 C ATOM 0 H PHE A 45 0.901 -16.171 -2.635 1.00 0.00 H new ATOM 0 HA PHE A 45 1.062 -18.951 -1.515 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -1.086 -18.150 -1.164 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -0.858 -16.822 -2.284 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -1.544 -20.504 -2.157 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -1.820 -16.879 -4.442 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -2.943 -21.672 -3.840 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -3.218 -18.045 -6.125 1.00 0.00 H new ATOM 0 HZ PHE A 45 -3.782 -20.442 -5.824 1.00 0.00 H new ATOM 681 N LEU A 46 1.611 -18.328 -4.577 1.00 0.00 N ATOM 682 CA LEU A 46 1.922 -18.985 -5.878 1.00 0.00 C ATOM 683 C LEU A 46 3.413 -19.322 -5.959 1.00 0.00 C ATOM 684 O LEU A 46 3.979 -19.662 -4.932 1.00 0.00 O ATOM 685 CB LEU A 46 1.545 -17.951 -6.938 1.00 0.00 C ATOM 686 CG LEU A 46 0.024 -17.836 -7.026 1.00 0.00 C ATOM 687 CD1 LEU A 46 -0.370 -16.364 -7.153 1.00 0.00 C ATOM 688 CD2 LEU A 46 -0.476 -18.606 -8.250 1.00 0.00 C ATOM 689 OXT LEU A 46 3.961 -19.235 -7.044 1.00 0.00 O ATOM 0 H LEU A 46 1.874 -17.345 -4.513 1.00 0.00 H new ATOM 0 HA LEU A 46 1.381 -19.922 -6.010 1.00 0.00 H new ATOM 0 HB2 LEU A 46 1.979 -16.983 -6.686 1.00 0.00 H new ATOM 0 HB3 LEU A 46 1.954 -18.242 -7.906 1.00 0.00 H new ATOM 0 HG LEU A 46 -0.425 -18.255 -6.125 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -1.455 -16.282 -7.216 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -0.014 -15.816 -6.281 1.00 0.00 H new ATOM 0 HD13 LEU A 46 0.078 -15.944 -8.053 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -1.561 -18.524 -8.313 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -0.028 -18.188 -9.151 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -0.196 -19.655 -8.159 1.00 0.00 H new TER 701 LEU A 46