USER MOD reduce.3.24.130724 H: found=0, std=0, add=332, rem=0, adj=19 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 37 THR OG1 : rot -150:sc= -2.26! USER MOD Set 1.2: A 43 HIS : no HE2:sc= -11.7! C(o=-14!,f=-18!) USER MOD Set 2.1: A 16 HIS : no HD1:sc= -10.9! C(o=-17!,f=-18!) USER MOD Set 2.2: A 36 TYR OH : rot 30:sc= -5.76! USER MOD Set 3.1: A 32 CYS SG : rot -60:sc= -5.55! USER MOD Set 3.2: A 41 CYS SG : rot 24:sc= -7.18! USER MOD Set 4.1: A 6 CYS SG : rot 120:sc= 0.72! USER MOD Set 4.2: A 11 ASN :FLIP amide:sc= -0.752 F(o=-7.8,f=-6.5) USER MOD Set 4.3: A 14 CYS SG : rot -147:sc= -0.12! USER MOD Set 4.4: A 19 CYS SG : rot -97:sc= -4.81! USER MOD Set 4.5: A 28 ASN : amide:sc= -1.94! C(o=-6.5!,f=-11!) USER MOD Set 4.6: A 30 CYS SG : rot -121:sc= 0.35! USER MOD Single : A 2 SER OG : rot 43:sc= 0.033 USER MOD Single : A 4 THR OG1 : rot 112:sc= 1.31 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= -0.827! USER MOD Single : A 8 SER OG : rot 180:sc= -0.243 USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 21 TYR OH : rot 180:sc= -0.195 USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 45:sc= 0.188 USER MOD Single : A 27 GLN :FLIP amide:sc= -1.47! C(o=-3.2!,f=-1.5!) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 19 N SER A 2 -8.146 12.258 -4.617 1.00 0.00 N ATOM 20 CA SER A 2 -7.443 12.890 -3.463 1.00 0.00 C ATOM 21 C SER A 2 -6.546 11.864 -2.766 1.00 0.00 C ATOM 22 O SER A 2 -6.936 11.230 -1.807 1.00 0.00 O ATOM 23 CB SER A 2 -8.557 13.353 -2.528 1.00 0.00 C ATOM 24 OG SER A 2 -9.239 14.454 -3.117 1.00 0.00 O ATOM 0 HA SER A 2 -6.801 13.715 -3.770 1.00 0.00 H new ATOM 0 HB2 SER A 2 -9.254 12.536 -2.342 1.00 0.00 H new ATOM 0 HB3 SER A 2 -8.141 13.643 -1.563 1.00 0.00 H new ATOM 0 HG SER A 2 -9.381 14.278 -4.071 1.00 0.00 H new ATOM 30 N ILE A 3 -5.343 11.700 -3.243 1.00 0.00 N ATOM 31 CA ILE A 3 -4.415 10.717 -2.615 1.00 0.00 C ATOM 32 C ILE A 3 -3.003 11.300 -2.545 1.00 0.00 C ATOM 33 O ILE A 3 -2.627 12.138 -3.341 1.00 0.00 O ATOM 34 CB ILE A 3 -4.443 9.502 -3.538 1.00 0.00 C ATOM 35 CG1 ILE A 3 -3.603 8.386 -2.921 1.00 0.00 C ATOM 36 CG2 ILE A 3 -3.866 9.882 -4.902 1.00 0.00 C ATOM 37 CD1 ILE A 3 -4.526 7.326 -2.318 1.00 0.00 C ATOM 0 H ILE A 3 -4.962 12.206 -4.043 1.00 0.00 H new ATOM 0 HA ILE A 3 -4.708 10.463 -1.596 1.00 0.00 H new ATOM 0 HB ILE A 3 -5.471 9.161 -3.665 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -2.963 7.936 -3.680 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -2.947 8.793 -2.151 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -3.886 9.014 -5.560 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -4.462 10.683 -5.339 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -2.837 10.221 -4.780 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -3.926 6.529 -1.878 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -5.148 7.781 -1.547 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -5.163 6.911 -3.099 1.00 0.00 H new ATOM 49 N THR A 4 -2.219 10.865 -1.601 1.00 0.00 N ATOM 50 CA THR A 4 -0.831 11.396 -1.482 1.00 0.00 C ATOM 51 C THR A 4 0.168 10.247 -1.306 1.00 0.00 C ATOM 52 O THR A 4 -0.198 9.141 -0.961 1.00 0.00 O ATOM 53 CB THR A 4 -0.854 12.281 -0.236 1.00 0.00 C ATOM 54 OG1 THR A 4 -2.139 12.871 -0.101 1.00 0.00 O ATOM 55 CG2 THR A 4 0.204 13.378 -0.367 1.00 0.00 C ATOM 0 H THR A 4 -2.477 10.165 -0.906 1.00 0.00 H new ATOM 0 HA THR A 4 -0.523 11.947 -2.371 1.00 0.00 H new ATOM 0 HB THR A 4 -0.638 11.676 0.645 1.00 0.00 H new ATOM 0 HG1 THR A 4 -2.587 12.502 0.689 1.00 0.00 H new ATOM 0 HG21 THR A 4 0.187 14.008 0.522 1.00 0.00 H new ATOM 0 HG22 THR A 4 1.189 12.923 -0.470 1.00 0.00 H new ATOM 0 HG23 THR A 4 -0.009 13.985 -1.247 1.00 0.00 H new ATOM 63 N LYS A 5 1.426 10.503 -1.541 1.00 0.00 N ATOM 64 CA LYS A 5 2.449 9.428 -1.386 1.00 0.00 C ATOM 65 C LYS A 5 3.201 9.603 -0.064 1.00 0.00 C ATOM 66 O LYS A 5 3.094 10.622 0.591 1.00 0.00 O ATOM 67 CB LYS A 5 3.398 9.613 -2.571 1.00 0.00 C ATOM 68 CG LYS A 5 2.832 8.894 -3.798 1.00 0.00 C ATOM 69 CD LYS A 5 2.466 9.923 -4.870 1.00 0.00 C ATOM 70 CE LYS A 5 2.043 9.200 -6.150 1.00 0.00 C ATOM 71 NZ LYS A 5 2.274 10.186 -7.243 1.00 0.00 N ATOM 0 H LYS A 5 1.790 11.410 -1.834 1.00 0.00 H new ATOM 0 HA LYS A 5 2.005 8.433 -1.370 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.526 10.674 -2.785 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.383 9.216 -2.326 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.566 8.190 -4.190 1.00 0.00 H new ATOM 0 HG3 LYS A 5 1.952 8.315 -3.519 1.00 0.00 H new ATOM 0 HD2 LYS A 5 1.656 10.560 -4.515 1.00 0.00 H new ATOM 0 HD3 LYS A 5 3.318 10.572 -5.071 1.00 0.00 H new ATOM 0 HE2 LYS A 5 2.630 8.295 -6.304 1.00 0.00 H new ATOM 0 HE3 LYS A 5 0.997 8.898 -6.105 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 2.007 9.763 -8.155 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 1.697 11.034 -7.073 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 3.280 10.450 -7.266 1.00 0.00 H new ATOM 85 N CYS A 6 3.960 8.620 0.334 1.00 0.00 N ATOM 86 CA CYS A 6 4.717 8.734 1.613 1.00 0.00 C ATOM 87 C CYS A 6 6.213 8.891 1.331 1.00 0.00 C ATOM 88 O CYS A 6 6.611 9.498 0.357 1.00 0.00 O ATOM 89 CB CYS A 6 4.447 7.424 2.353 1.00 0.00 C ATOM 90 SG CYS A 6 2.661 7.174 2.509 1.00 0.00 S ATOM 0 H CYS A 6 4.089 7.743 -0.170 1.00 0.00 H new ATOM 0 HA CYS A 6 4.411 9.602 2.196 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.896 6.590 1.813 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.909 7.450 3.340 1.00 0.00 H new ATOM 0 HG CYS A 6 2.326 6.063 1.924 1.00 0.00 H new ATOM 95 N SER A 7 7.044 8.345 2.176 1.00 0.00 N ATOM 96 CA SER A 7 8.515 8.458 1.959 1.00 0.00 C ATOM 97 C SER A 7 9.235 7.280 2.619 1.00 0.00 C ATOM 98 O SER A 7 8.650 6.244 2.867 1.00 0.00 O ATOM 99 CB SER A 7 8.912 9.778 2.622 1.00 0.00 C ATOM 100 OG SER A 7 9.625 9.508 3.823 1.00 0.00 O ATOM 0 H SER A 7 6.768 7.825 3.009 1.00 0.00 H new ATOM 0 HA SER A 7 8.783 8.440 0.903 1.00 0.00 H new ATOM 0 HB2 SER A 7 9.530 10.367 1.944 1.00 0.00 H new ATOM 0 HB3 SER A 7 8.023 10.370 2.839 1.00 0.00 H new ATOM 0 HG SER A 7 9.881 10.353 4.248 1.00 0.00 H new ATOM 106 N SER A 8 10.499 7.427 2.907 1.00 0.00 N ATOM 107 CA SER A 8 11.248 6.312 3.552 1.00 0.00 C ATOM 108 C SER A 8 10.968 6.287 5.057 1.00 0.00 C ATOM 109 O SER A 8 10.396 7.207 5.607 1.00 0.00 O ATOM 110 CB SER A 8 12.722 6.617 3.286 1.00 0.00 C ATOM 111 OG SER A 8 13.522 5.955 4.257 1.00 0.00 O ATOM 0 H SER A 8 11.045 8.269 2.724 1.00 0.00 H new ATOM 0 HA SER A 8 10.957 5.338 3.159 1.00 0.00 H new ATOM 0 HB2 SER A 8 12.998 6.287 2.284 1.00 0.00 H new ATOM 0 HB3 SER A 8 12.896 7.692 3.327 1.00 0.00 H new ATOM 0 HG SER A 8 14.468 6.147 4.088 1.00 0.00 H new ATOM 117 N ASP A 9 11.364 5.240 5.730 1.00 0.00 N ATOM 118 CA ASP A 9 11.117 5.160 7.197 1.00 0.00 C ATOM 119 C ASP A 9 9.662 5.521 7.511 1.00 0.00 C ATOM 120 O ASP A 9 9.337 5.920 8.611 1.00 0.00 O ATOM 121 CB ASP A 9 12.069 6.184 7.816 1.00 0.00 C ATOM 122 CG ASP A 9 12.280 5.857 9.295 1.00 0.00 C ATOM 123 OD1 ASP A 9 11.498 5.088 9.829 1.00 0.00 O ATOM 124 OD2 ASP A 9 13.220 6.381 9.869 1.00 0.00 O ATOM 0 H ASP A 9 11.848 4.438 5.327 1.00 0.00 H new ATOM 0 HA ASP A 9 11.286 4.157 7.589 1.00 0.00 H new ATOM 0 HB2 ASP A 9 13.024 6.173 7.290 1.00 0.00 H new ATOM 0 HB3 ASP A 9 11.659 7.188 7.710 1.00 0.00 H new ATOM 129 N MET A 10 8.787 5.385 6.553 1.00 0.00 N ATOM 130 CA MET A 10 7.355 5.723 6.801 1.00 0.00 C ATOM 131 C MET A 10 6.464 4.521 6.473 1.00 0.00 C ATOM 132 O MET A 10 5.253 4.620 6.461 1.00 0.00 O ATOM 133 CB MET A 10 7.051 6.889 5.860 1.00 0.00 C ATOM 134 CG MET A 10 6.309 7.984 6.627 1.00 0.00 C ATOM 135 SD MET A 10 4.803 8.436 5.730 1.00 0.00 S ATOM 136 CE MET A 10 3.698 8.504 7.162 1.00 0.00 C ATOM 0 H MET A 10 9.000 5.055 5.611 1.00 0.00 H new ATOM 0 HA MET A 10 7.168 5.983 7.843 1.00 0.00 H new ATOM 0 HB2 MET A 10 7.977 7.286 5.444 1.00 0.00 H new ATOM 0 HB3 MET A 10 6.447 6.545 5.021 1.00 0.00 H new ATOM 0 HG2 MET A 10 6.057 7.635 7.628 1.00 0.00 H new ATOM 0 HG3 MET A 10 6.950 8.858 6.746 1.00 0.00 H new ATOM 0 HE1 MET A 10 2.693 8.771 6.834 1.00 0.00 H new ATOM 0 HE2 MET A 10 3.673 7.529 7.649 1.00 0.00 H new ATOM 0 HE3 MET A 10 4.061 9.252 7.866 1.00 0.00 H new ATOM 146 N ASN A 11 7.054 3.388 6.206 1.00 0.00 N ATOM 147 CA ASN A 11 6.238 2.183 5.879 1.00 0.00 C ATOM 148 C ASN A 11 6.417 1.118 6.964 1.00 0.00 C ATOM 149 O ASN A 11 6.524 1.423 8.135 1.00 0.00 O ATOM 150 CB ASN A 11 6.785 1.685 4.542 1.00 0.00 C ATOM 151 CG ASN A 11 5.627 1.218 3.660 1.00 0.00 C ATOM 152 OD1 ASN A 11 5.616 1.540 2.394 1.00 0.00 O flip ATOM 153 ND2 ASN A 11 4.723 0.552 4.125 1.00 0.00 N flip ATOM 0 H ASN A 11 8.064 3.244 6.200 1.00 0.00 H new ATOM 0 HA ASN A 11 5.172 2.406 5.824 1.00 0.00 H new ATOM 0 HB2 ASN A 11 7.338 2.481 4.044 1.00 0.00 H new ATOM 0 HB3 ASN A 11 7.485 0.866 4.706 1.00 0.00 H new ATOM 0 HD21 ASN A 11 4.731 0.300 5.113 1.00 0.00 H new ATOM 0 HD22 ASN A 11 3.956 0.245 3.527 1.00 0.00 H new ATOM 160 N GLY A 12 6.453 -0.129 6.584 1.00 0.00 N ATOM 161 CA GLY A 12 6.627 -1.209 7.594 1.00 0.00 C ATOM 162 C GLY A 12 5.389 -2.110 7.606 1.00 0.00 C ATOM 163 O GLY A 12 5.313 -3.065 8.353 1.00 0.00 O ATOM 0 H GLY A 12 6.369 -0.446 5.618 1.00 0.00 H new ATOM 0 HA2 GLY A 12 7.515 -1.798 7.362 1.00 0.00 H new ATOM 0 HA3 GLY A 12 6.782 -0.775 8.582 1.00 0.00 H new ATOM 167 N TYR A 13 4.419 -1.816 6.782 1.00 0.00 N ATOM 168 CA TYR A 13 3.189 -2.660 6.748 1.00 0.00 C ATOM 169 C TYR A 13 3.125 -3.445 5.436 1.00 0.00 C ATOM 170 O TYR A 13 2.948 -4.647 5.427 1.00 0.00 O ATOM 171 CB TYR A 13 2.028 -1.670 6.840 1.00 0.00 C ATOM 172 CG TYR A 13 0.721 -2.425 6.817 1.00 0.00 C ATOM 173 CD1 TYR A 13 0.392 -3.281 7.873 1.00 0.00 C ATOM 174 CD2 TYR A 13 -0.160 -2.268 5.740 1.00 0.00 C ATOM 175 CE1 TYR A 13 -0.820 -3.982 7.853 1.00 0.00 C ATOM 176 CE2 TYR A 13 -1.372 -2.969 5.720 1.00 0.00 C ATOM 177 CZ TYR A 13 -1.702 -3.826 6.778 1.00 0.00 C ATOM 178 OH TYR A 13 -2.896 -4.517 6.759 1.00 0.00 O ATOM 0 H TYR A 13 4.425 -1.030 6.132 1.00 0.00 H new ATOM 0 HA TYR A 13 3.165 -3.391 7.556 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.106 -1.085 7.756 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.069 -0.967 6.008 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.072 -3.401 8.703 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.095 -1.607 4.925 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.074 -4.644 8.668 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -2.052 -2.849 4.890 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.390 -4.294 5.943 1.00 0.00 H new ATOM 188 N CYS A 14 3.268 -2.773 4.328 1.00 0.00 N ATOM 189 CA CYS A 14 3.217 -3.479 3.015 1.00 0.00 C ATOM 190 C CYS A 14 4.635 -3.791 2.528 1.00 0.00 C ATOM 191 O CYS A 14 5.447 -2.906 2.342 1.00 0.00 O ATOM 192 CB CYS A 14 2.517 -2.508 2.060 1.00 0.00 C ATOM 193 SG CYS A 14 3.410 -0.933 2.023 1.00 0.00 S ATOM 0 H CYS A 14 3.418 -1.766 4.274 1.00 0.00 H new ATOM 0 HA CYS A 14 2.688 -4.430 3.080 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.474 -2.936 1.058 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.488 -2.346 2.381 1.00 0.00 H new ATOM 0 HG CYS A 14 2.566 0.041 1.853 1.00 0.00 H new ATOM 198 N LEU A 15 4.941 -5.045 2.322 1.00 0.00 N ATOM 199 CA LEU A 15 6.309 -5.411 1.849 1.00 0.00 C ATOM 200 C LEU A 15 6.370 -5.381 0.319 1.00 0.00 C ATOM 201 O LEU A 15 7.335 -4.929 -0.264 1.00 0.00 O ATOM 202 CB LEU A 15 6.549 -6.836 2.361 1.00 0.00 C ATOM 203 CG LEU A 15 6.329 -6.904 3.877 1.00 0.00 C ATOM 204 CD1 LEU A 15 7.008 -8.157 4.432 1.00 0.00 C ATOM 205 CD2 LEU A 15 6.929 -5.664 4.549 1.00 0.00 C ATOM 0 H LEU A 15 4.305 -5.830 2.460 1.00 0.00 H new ATOM 0 HA LEU A 15 7.064 -4.714 2.214 1.00 0.00 H new ATOM 0 HB2 LEU A 15 5.874 -7.528 1.858 1.00 0.00 H new ATOM 0 HB3 LEU A 15 7.565 -7.149 2.120 1.00 0.00 H new ATOM 0 HG LEU A 15 5.259 -6.941 4.082 1.00 0.00 H new ATOM 0 HD11 LEU A 15 6.853 -8.208 5.510 1.00 0.00 H new ATOM 0 HD12 LEU A 15 6.579 -9.042 3.962 1.00 0.00 H new ATOM 0 HD13 LEU A 15 8.077 -8.116 4.221 1.00 0.00 H new ATOM 0 HD21 LEU A 15 6.768 -5.720 5.626 1.00 0.00 H new ATOM 0 HD22 LEU A 15 7.999 -5.620 4.343 1.00 0.00 H new ATOM 0 HD23 LEU A 15 6.447 -4.768 4.157 1.00 0.00 H new ATOM 217 N HIS A 16 5.349 -5.865 -0.336 1.00 0.00 N ATOM 218 CA HIS A 16 5.353 -5.868 -1.829 1.00 0.00 C ATOM 219 C HIS A 16 4.262 -4.935 -2.358 1.00 0.00 C ATOM 220 O HIS A 16 3.193 -5.369 -2.739 1.00 0.00 O ATOM 221 CB HIS A 16 5.055 -7.317 -2.232 1.00 0.00 C ATOM 222 CG HIS A 16 5.802 -8.260 -1.329 1.00 0.00 C ATOM 223 ND1 HIS A 16 5.402 -8.494 -0.025 1.00 0.00 N ATOM 224 CD2 HIS A 16 6.925 -9.025 -1.522 1.00 0.00 C ATOM 225 CE1 HIS A 16 6.270 -9.366 0.515 1.00 0.00 C ATOM 226 NE2 HIS A 16 7.219 -9.725 -0.355 1.00 0.00 N ATOM 0 H HIS A 16 4.513 -6.258 0.097 1.00 0.00 H new ATOM 0 HA HIS A 16 6.302 -5.521 -2.237 1.00 0.00 H new ATOM 0 HB2 HIS A 16 3.984 -7.509 -2.168 1.00 0.00 H new ATOM 0 HB3 HIS A 16 5.347 -7.483 -3.269 1.00 0.00 H new ATOM 0 HD2 HIS A 16 7.494 -9.076 -2.439 1.00 0.00 H new ATOM 0 HE1 HIS A 16 6.208 -9.732 1.529 1.00 0.00 H new ATOM 0 HE2 HIS A 16 7.992 -10.372 -0.198 1.00 0.00 H new ATOM 234 N GLY A 17 4.518 -3.656 -2.385 1.00 0.00 N ATOM 235 CA GLY A 17 3.487 -2.705 -2.890 1.00 0.00 C ATOM 236 C GLY A 17 4.026 -1.275 -2.827 1.00 0.00 C ATOM 237 O GLY A 17 5.202 -1.052 -2.618 1.00 0.00 O ATOM 0 H GLY A 17 5.393 -3.229 -2.081 1.00 0.00 H new ATOM 0 HA2 GLY A 17 3.218 -2.957 -3.916 1.00 0.00 H new ATOM 0 HA3 GLY A 17 2.579 -2.788 -2.293 1.00 0.00 H new ATOM 241 N GLN A 18 3.174 -0.304 -3.009 1.00 0.00 N ATOM 242 CA GLN A 18 3.634 1.114 -2.964 1.00 0.00 C ATOM 243 C GLN A 18 2.996 1.842 -1.776 1.00 0.00 C ATOM 244 O GLN A 18 2.071 1.350 -1.159 1.00 0.00 O ATOM 245 CB GLN A 18 3.162 1.726 -4.284 1.00 0.00 C ATOM 246 CG GLN A 18 3.801 0.974 -5.452 1.00 0.00 C ATOM 247 CD GLN A 18 3.427 1.660 -6.767 1.00 0.00 C ATOM 248 OE1 GLN A 18 2.476 2.414 -6.824 1.00 0.00 O ATOM 249 NE2 GLN A 18 4.141 1.429 -7.835 1.00 0.00 N ATOM 0 H GLN A 18 2.178 -0.431 -3.187 1.00 0.00 H new ATOM 0 HA GLN A 18 4.714 1.193 -2.841 1.00 0.00 H new ATOM 0 HB2 GLN A 18 2.076 1.673 -4.354 1.00 0.00 H new ATOM 0 HB3 GLN A 18 3.433 2.781 -4.325 1.00 0.00 H new ATOM 0 HG2 GLN A 18 4.885 0.953 -5.336 1.00 0.00 H new ATOM 0 HG3 GLN A 18 3.462 -0.062 -5.461 1.00 0.00 H new ATOM 0 HE21 GLN A 18 4.939 0.796 -7.788 1.00 0.00 H new ATOM 0 HE22 GLN A 18 3.900 1.881 -8.717 1.00 0.00 H new ATOM 258 N CYS A 19 3.485 3.010 -1.453 1.00 0.00 N ATOM 259 CA CYS A 19 2.910 3.770 -0.304 1.00 0.00 C ATOM 260 C CYS A 19 2.021 4.910 -0.810 1.00 0.00 C ATOM 261 O CYS A 19 2.433 5.726 -1.610 1.00 0.00 O ATOM 262 CB CYS A 19 4.118 4.323 0.449 1.00 0.00 C ATOM 263 SG CYS A 19 3.739 4.405 2.218 1.00 0.00 S ATOM 0 H CYS A 19 4.257 3.471 -1.935 1.00 0.00 H new ATOM 0 HA CYS A 19 2.285 3.144 0.333 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.987 3.687 0.281 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.371 5.315 0.074 1.00 0.00 H new ATOM 0 HG CYS A 19 3.352 5.608 2.524 1.00 0.00 H new ATOM 268 N ILE A 20 0.801 4.967 -0.350 1.00 0.00 N ATOM 269 CA ILE A 20 -0.128 6.046 -0.800 1.00 0.00 C ATOM 270 C ILE A 20 -0.776 6.709 0.423 1.00 0.00 C ATOM 271 O ILE A 20 -0.415 6.429 1.548 1.00 0.00 O ATOM 272 CB ILE A 20 -1.191 5.345 -1.664 1.00 0.00 C ATOM 273 CG1 ILE A 20 -0.620 4.065 -2.289 1.00 0.00 C ATOM 274 CG2 ILE A 20 -1.636 6.282 -2.785 1.00 0.00 C ATOM 275 CD1 ILE A 20 -0.646 2.934 -1.260 1.00 0.00 C ATOM 0 H ILE A 20 0.405 4.310 0.322 1.00 0.00 H new ATOM 0 HA ILE A 20 0.386 6.826 -1.361 1.00 0.00 H new ATOM 0 HB ILE A 20 -2.038 5.087 -1.028 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -1.204 3.785 -3.166 1.00 0.00 H new ATOM 0 HG13 ILE A 20 0.401 4.238 -2.628 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -2.389 5.785 -3.397 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -2.059 7.189 -2.354 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -0.778 6.541 -3.405 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.240 2.026 -1.707 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -0.043 3.214 -0.396 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -1.673 2.754 -0.943 1.00 0.00 H new ATOM 287 N TYR A 21 -1.728 7.584 0.221 1.00 0.00 N ATOM 288 CA TYR A 21 -2.384 8.249 1.386 1.00 0.00 C ATOM 289 C TYR A 21 -3.862 8.506 1.084 1.00 0.00 C ATOM 290 O TYR A 21 -4.231 8.818 -0.030 1.00 0.00 O ATOM 291 CB TYR A 21 -1.632 9.566 1.564 1.00 0.00 C ATOM 292 CG TYR A 21 -2.366 10.437 2.553 1.00 0.00 C ATOM 293 CD1 TYR A 21 -3.476 11.184 2.139 1.00 0.00 C ATOM 294 CD2 TYR A 21 -1.937 10.500 3.885 1.00 0.00 C ATOM 295 CE1 TYR A 21 -4.156 11.993 3.057 1.00 0.00 C ATOM 296 CE2 TYR A 21 -2.618 11.310 4.802 1.00 0.00 C ATOM 297 CZ TYR A 21 -3.727 12.056 4.389 1.00 0.00 C ATOM 298 OH TYR A 21 -4.399 12.854 5.292 1.00 0.00 O ATOM 0 H TYR A 21 -2.078 7.865 -0.695 1.00 0.00 H new ATOM 0 HA TYR A 21 -2.348 7.637 2.287 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -0.618 9.373 1.916 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -1.545 10.079 0.606 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -3.807 11.136 1.112 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -1.081 9.924 4.205 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -5.012 12.569 2.738 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -2.287 11.359 5.829 1.00 0.00 H new ATOM 0 HH TYR A 21 -3.973 12.783 6.172 1.00 0.00 H new ATOM 308 N LEU A 22 -4.717 8.363 2.064 1.00 0.00 N ATOM 309 CA LEU A 22 -6.173 8.585 1.815 1.00 0.00 C ATOM 310 C LEU A 22 -6.637 9.931 2.380 1.00 0.00 C ATOM 311 O LEU A 22 -6.286 10.310 3.480 1.00 0.00 O ATOM 312 CB LEU A 22 -6.864 7.434 2.542 1.00 0.00 C ATOM 313 CG LEU A 22 -7.271 6.352 1.538 1.00 0.00 C ATOM 314 CD1 LEU A 22 -8.560 6.772 0.831 1.00 0.00 C ATOM 315 CD2 LEU A 22 -6.162 6.156 0.497 1.00 0.00 C ATOM 0 H LEU A 22 -4.472 8.104 3.020 1.00 0.00 H new ATOM 0 HA LEU A 22 -6.404 8.610 0.750 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -6.195 7.013 3.292 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -7.744 7.802 3.070 1.00 0.00 H new ATOM 0 HG LEU A 22 -7.431 5.415 2.071 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -8.850 6.002 0.116 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -9.353 6.901 1.567 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -8.397 7.713 0.305 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -6.461 5.384 -0.212 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -5.993 7.092 -0.035 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -5.243 5.852 0.998 1.00 0.00 H new ATOM 327 N VAL A 23 -7.431 10.654 1.632 1.00 0.00 N ATOM 328 CA VAL A 23 -7.929 11.974 2.122 1.00 0.00 C ATOM 329 C VAL A 23 -9.259 11.805 2.867 1.00 0.00 C ATOM 330 O VAL A 23 -9.585 12.572 3.750 1.00 0.00 O ATOM 331 CB VAL A 23 -8.105 12.833 0.869 1.00 0.00 C ATOM 332 CG1 VAL A 23 -9.185 12.233 -0.033 1.00 0.00 C ATOM 333 CG2 VAL A 23 -8.514 14.249 1.281 1.00 0.00 C ATOM 0 H VAL A 23 -7.756 10.387 0.703 1.00 0.00 H new ATOM 0 HA VAL A 23 -7.237 12.435 2.827 1.00 0.00 H new ATOM 0 HB VAL A 23 -7.163 12.864 0.321 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -9.302 12.853 -0.922 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -8.893 11.225 -0.329 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -10.130 12.193 0.508 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -8.641 14.865 0.391 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -9.454 14.210 1.832 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -7.740 14.682 1.914 1.00 0.00 H new ATOM 343 N ASP A 24 -10.024 10.800 2.531 1.00 0.00 N ATOM 344 CA ASP A 24 -11.321 10.585 3.238 1.00 0.00 C ATOM 345 C ASP A 24 -11.044 9.922 4.586 1.00 0.00 C ATOM 346 O ASP A 24 -11.846 9.961 5.498 1.00 0.00 O ATOM 347 CB ASP A 24 -12.123 9.651 2.331 1.00 0.00 C ATOM 348 CG ASP A 24 -12.182 10.235 0.918 1.00 0.00 C ATOM 349 OD1 ASP A 24 -12.170 11.448 0.799 1.00 0.00 O ATOM 350 OD2 ASP A 24 -12.237 9.458 -0.021 1.00 0.00 O ATOM 0 H ASP A 24 -9.808 10.121 1.801 1.00 0.00 H new ATOM 0 HA ASP A 24 -11.862 11.512 3.428 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -11.661 8.664 2.309 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -13.131 9.522 2.725 1.00 0.00 H new ATOM 355 N MET A 25 -9.890 9.334 4.711 1.00 0.00 N ATOM 356 CA MET A 25 -9.496 8.679 5.984 1.00 0.00 C ATOM 357 C MET A 25 -8.029 9.007 6.245 1.00 0.00 C ATOM 358 O MET A 25 -7.181 8.138 6.238 1.00 0.00 O ATOM 359 CB MET A 25 -9.688 7.182 5.740 1.00 0.00 C ATOM 360 CG MET A 25 -10.898 6.685 6.533 1.00 0.00 C ATOM 361 SD MET A 25 -11.772 5.426 5.570 1.00 0.00 S ATOM 362 CE MET A 25 -12.241 4.362 6.958 1.00 0.00 C ATOM 0 H MET A 25 -9.191 9.279 3.970 1.00 0.00 H new ATOM 0 HA MET A 25 -10.077 9.008 6.845 1.00 0.00 H new ATOM 0 HB2 MET A 25 -9.834 6.992 4.677 1.00 0.00 H new ATOM 0 HB3 MET A 25 -8.794 6.636 6.041 1.00 0.00 H new ATOM 0 HG2 MET A 25 -10.575 6.269 7.488 1.00 0.00 H new ATOM 0 HG3 MET A 25 -11.566 7.516 6.757 1.00 0.00 H new ATOM 0 HE1 MET A 25 -12.802 3.504 6.586 1.00 0.00 H new ATOM 0 HE2 MET A 25 -11.343 4.015 7.470 1.00 0.00 H new ATOM 0 HE3 MET A 25 -12.861 4.926 7.655 1.00 0.00 H new ATOM 372 N SER A 26 -7.739 10.271 6.435 1.00 0.00 N ATOM 373 CA SER A 26 -6.332 10.725 6.665 1.00 0.00 C ATOM 374 C SER A 26 -5.493 9.636 7.330 1.00 0.00 C ATOM 375 O SER A 26 -5.393 9.556 8.539 1.00 0.00 O ATOM 376 CB SER A 26 -6.459 11.942 7.580 1.00 0.00 C ATOM 377 OG SER A 26 -7.348 11.637 8.647 1.00 0.00 O ATOM 0 H SER A 26 -8.431 11.020 6.440 1.00 0.00 H new ATOM 0 HA SER A 26 -5.827 10.959 5.728 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.481 12.219 7.974 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.829 12.798 7.016 1.00 0.00 H new ATOM 0 HG SER A 26 -7.131 10.753 9.011 1.00 0.00 H new ATOM 383 N GLN A 27 -4.884 8.799 6.537 1.00 0.00 N ATOM 384 CA GLN A 27 -4.038 7.711 7.094 1.00 0.00 C ATOM 385 C GLN A 27 -3.066 7.210 6.020 1.00 0.00 C ATOM 386 O GLN A 27 -3.099 7.649 4.883 1.00 0.00 O ATOM 387 CB GLN A 27 -5.022 6.609 7.517 1.00 0.00 C ATOM 388 CG GLN A 27 -5.319 5.678 6.336 1.00 0.00 C ATOM 389 CD GLN A 27 -6.517 4.788 6.671 1.00 0.00 C ATOM 390 OE1 GLN A 27 -7.568 5.314 7.236 1.00 0.00 O flip ATOM 391 NE2 GLN A 27 -6.495 3.601 6.416 1.00 0.00 N flip ATOM 0 H GLN A 27 -4.938 8.824 5.519 1.00 0.00 H new ATOM 0 HA GLN A 27 -3.431 8.040 7.938 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -4.603 6.036 8.344 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -5.948 7.058 7.877 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -5.528 6.265 5.441 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -4.446 5.063 6.117 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -5.673 3.189 5.974 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -7.299 3.015 6.644 1.00 0.00 H new ATOM 400 N ASN A 28 -2.207 6.296 6.372 1.00 0.00 N ATOM 401 CA ASN A 28 -1.232 5.765 5.379 1.00 0.00 C ATOM 402 C ASN A 28 -1.837 4.582 4.619 1.00 0.00 C ATOM 403 O ASN A 28 -2.131 3.548 5.186 1.00 0.00 O ATOM 404 CB ASN A 28 -0.030 5.314 6.209 1.00 0.00 C ATOM 405 CG ASN A 28 1.002 4.647 5.296 1.00 0.00 C ATOM 406 OD1 ASN A 28 0.656 3.836 4.460 1.00 0.00 O ATOM 407 ND2 ASN A 28 2.263 4.956 5.423 1.00 0.00 N ATOM 0 H ASN A 28 -2.137 5.893 7.306 1.00 0.00 H new ATOM 0 HA ASN A 28 -0.956 6.510 4.632 1.00 0.00 H new ATOM 0 HB2 ASN A 28 0.417 6.169 6.716 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -0.351 4.617 6.983 1.00 0.00 H new ATOM 0 HD21 ASN A 28 2.959 4.517 4.820 1.00 0.00 H new ATOM 0 HD22 ASN A 28 2.553 5.637 6.125 1.00 0.00 H new ATOM 414 N TYR A 29 -2.019 4.731 3.338 1.00 0.00 N ATOM 415 CA TYR A 29 -2.598 3.625 2.524 1.00 0.00 C ATOM 416 C TYR A 29 -1.473 2.746 1.972 1.00 0.00 C ATOM 417 O TYR A 29 -0.344 3.177 1.848 1.00 0.00 O ATOM 418 CB TYR A 29 -3.337 4.337 1.391 1.00 0.00 C ATOM 419 CG TYR A 29 -4.309 3.389 0.730 1.00 0.00 C ATOM 420 CD1 TYR A 29 -5.611 3.261 1.228 1.00 0.00 C ATOM 421 CD2 TYR A 29 -3.913 2.646 -0.389 1.00 0.00 C ATOM 422 CE1 TYR A 29 -6.515 2.390 0.608 1.00 0.00 C ATOM 423 CE2 TYR A 29 -4.816 1.774 -1.007 1.00 0.00 C ATOM 424 CZ TYR A 29 -6.118 1.647 -0.509 1.00 0.00 C ATOM 425 OH TYR A 29 -7.008 0.789 -1.120 1.00 0.00 O ATOM 0 H TYR A 29 -1.790 5.577 2.815 1.00 0.00 H new ATOM 0 HA TYR A 29 -3.257 2.972 3.096 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -3.871 5.203 1.782 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -2.622 4.708 0.657 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -5.918 3.834 2.090 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -2.909 2.746 -0.775 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -7.520 2.292 0.992 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -4.509 1.199 -1.868 1.00 0.00 H new ATOM 0 HH TYR A 29 -6.571 0.352 -1.881 1.00 0.00 H new ATOM 435 N CYS A 30 -1.765 1.519 1.641 1.00 0.00 N ATOM 436 CA CYS A 30 -0.703 0.625 1.099 1.00 0.00 C ATOM 437 C CYS A 30 -1.264 -0.250 -0.023 1.00 0.00 C ATOM 438 O CYS A 30 -2.087 -1.114 0.205 1.00 0.00 O ATOM 439 CB CYS A 30 -0.266 -0.242 2.281 1.00 0.00 C ATOM 440 SG CYS A 30 1.089 0.575 3.161 1.00 0.00 S ATOM 0 H CYS A 30 -2.690 1.097 1.722 1.00 0.00 H new ATOM 0 HA CYS A 30 0.128 1.190 0.677 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -1.106 -0.405 2.956 1.00 0.00 H new ATOM 0 HB3 CYS A 30 0.054 -1.222 1.928 1.00 0.00 H new ATOM 0 HG CYS A 30 2.135 -0.197 3.161 1.00 0.00 H new ATOM 445 N ARG A 31 -0.819 -0.041 -1.231 1.00 0.00 N ATOM 446 CA ARG A 31 -1.323 -0.873 -2.362 1.00 0.00 C ATOM 447 C ARG A 31 -0.455 -2.124 -2.501 1.00 0.00 C ATOM 448 O ARG A 31 0.721 -2.044 -2.788 1.00 0.00 O ATOM 449 CB ARG A 31 -1.202 0.012 -3.604 1.00 0.00 C ATOM 450 CG ARG A 31 -1.318 -0.852 -4.863 1.00 0.00 C ATOM 451 CD ARG A 31 -2.517 -1.795 -4.734 1.00 0.00 C ATOM 452 NE ARG A 31 -3.714 -0.909 -4.798 1.00 0.00 N ATOM 453 CZ ARG A 31 -4.902 -1.429 -4.951 1.00 0.00 C ATOM 454 NH1 ARG A 31 -5.584 -1.816 -3.907 1.00 0.00 N ATOM 455 NH2 ARG A 31 -5.408 -1.562 -6.146 1.00 0.00 N ATOM 0 H ARG A 31 -0.130 0.667 -1.485 1.00 0.00 H new ATOM 0 HA ARG A 31 -2.350 -1.205 -2.211 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -1.983 0.772 -3.599 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -0.247 0.537 -3.597 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -1.435 -0.217 -5.741 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -0.404 -1.428 -5.006 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -2.528 -2.532 -5.537 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -2.485 -2.348 -3.795 1.00 0.00 H new ATOM 0 HE ARG A 31 -3.605 0.102 -4.722 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -5.189 -1.712 -2.972 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -6.512 -2.222 -4.026 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -4.876 -1.260 -6.962 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -6.336 -1.968 -6.265 1.00 0.00 H new ATOM 469 N CYS A 32 -1.023 -3.278 -2.289 1.00 0.00 N ATOM 470 CA CYS A 32 -0.219 -4.532 -2.399 1.00 0.00 C ATOM 471 C CYS A 32 -0.039 -4.922 -3.865 1.00 0.00 C ATOM 472 O CYS A 32 -0.652 -4.361 -4.751 1.00 0.00 O ATOM 473 CB CYS A 32 -1.025 -5.600 -1.656 1.00 0.00 C ATOM 474 SG CYS A 32 -0.983 -5.253 0.121 1.00 0.00 S ATOM 0 H CYS A 32 -2.005 -3.410 -2.045 1.00 0.00 H new ATOM 0 HA CYS A 32 0.779 -4.412 -1.977 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.055 -5.608 -2.012 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.611 -6.588 -1.855 1.00 0.00 H new ATOM 0 HG CYS A 32 0.249 -5.262 0.536 1.00 0.00 H new ATOM 479 N GLU A 33 0.805 -5.882 -4.127 1.00 0.00 N ATOM 480 CA GLU A 33 1.032 -6.310 -5.534 1.00 0.00 C ATOM 481 C GLU A 33 -0.100 -7.228 -5.994 1.00 0.00 C ATOM 482 O GLU A 33 -0.264 -8.326 -5.502 1.00 0.00 O ATOM 483 CB GLU A 33 2.363 -7.062 -5.508 1.00 0.00 C ATOM 484 CG GLU A 33 2.495 -7.917 -6.771 1.00 0.00 C ATOM 485 CD GLU A 33 3.945 -8.379 -6.924 1.00 0.00 C ATOM 486 OE1 GLU A 33 4.799 -7.822 -6.254 1.00 0.00 O ATOM 487 OE2 GLU A 33 4.177 -9.283 -7.710 1.00 0.00 O ATOM 0 H GLU A 33 1.347 -6.388 -3.426 1.00 0.00 H new ATOM 0 HA GLU A 33 1.056 -5.468 -6.226 1.00 0.00 H new ATOM 0 HB2 GLU A 33 3.190 -6.355 -5.447 1.00 0.00 H new ATOM 0 HB3 GLU A 33 2.418 -7.694 -4.622 1.00 0.00 H new ATOM 0 HG2 GLU A 33 1.832 -8.780 -6.710 1.00 0.00 H new ATOM 0 HG3 GLU A 33 2.191 -7.342 -7.646 1.00 0.00 H new ATOM 494 N VAL A 34 -0.880 -6.785 -6.939 1.00 0.00 N ATOM 495 CA VAL A 34 -2.002 -7.631 -7.436 1.00 0.00 C ATOM 496 C VAL A 34 -1.495 -9.046 -7.726 1.00 0.00 C ATOM 497 O VAL A 34 -0.826 -9.287 -8.712 1.00 0.00 O ATOM 498 CB VAL A 34 -2.472 -6.949 -8.721 1.00 0.00 C ATOM 499 CG1 VAL A 34 -3.682 -7.696 -9.282 1.00 0.00 C ATOM 500 CG2 VAL A 34 -2.867 -5.503 -8.413 1.00 0.00 C ATOM 0 H VAL A 34 -0.790 -5.874 -7.389 1.00 0.00 H new ATOM 0 HA VAL A 34 -2.810 -7.724 -6.711 1.00 0.00 H new ATOM 0 HB VAL A 34 -1.666 -6.960 -9.454 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -4.017 -7.210 -10.198 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -3.404 -8.727 -9.499 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -4.489 -7.684 -8.549 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -3.202 -5.015 -9.328 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.674 -5.494 -7.680 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.006 -4.968 -8.011 1.00 0.00 H new ATOM 510 N GLY A 35 -1.803 -9.982 -6.872 1.00 0.00 N ATOM 511 CA GLY A 35 -1.335 -11.379 -7.096 1.00 0.00 C ATOM 512 C GLY A 35 -0.971 -12.022 -5.755 1.00 0.00 C ATOM 513 O GLY A 35 -0.726 -13.209 -5.673 1.00 0.00 O ATOM 0 H GLY A 35 -2.359 -9.840 -6.028 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -2.115 -11.959 -7.589 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -0.469 -11.381 -7.758 1.00 0.00 H new ATOM 517 N TYR A 36 -0.937 -11.251 -4.701 1.00 0.00 N ATOM 518 CA TYR A 36 -0.591 -11.827 -3.369 1.00 0.00 C ATOM 519 C TYR A 36 -1.812 -12.534 -2.776 1.00 0.00 C ATOM 520 O TYR A 36 -2.886 -12.506 -3.344 1.00 0.00 O ATOM 521 CB TYR A 36 -0.184 -10.629 -2.509 1.00 0.00 C ATOM 522 CG TYR A 36 1.279 -10.745 -2.163 1.00 0.00 C ATOM 523 CD1 TYR A 36 1.671 -11.475 -1.037 1.00 0.00 C ATOM 524 CD2 TYR A 36 2.244 -10.132 -2.974 1.00 0.00 C ATOM 525 CE1 TYR A 36 3.028 -11.595 -0.719 1.00 0.00 C ATOM 526 CE2 TYR A 36 3.602 -10.251 -2.655 1.00 0.00 C ATOM 527 CZ TYR A 36 3.994 -10.983 -1.527 1.00 0.00 C ATOM 528 OH TYR A 36 5.333 -11.103 -1.211 1.00 0.00 O ATOM 0 H TYR A 36 -1.133 -10.250 -4.704 1.00 0.00 H new ATOM 0 HA TYR A 36 0.208 -12.567 -3.428 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -0.371 -9.699 -3.047 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -0.784 -10.598 -1.600 1.00 0.00 H new ATOM 0 HD1 TYR A 36 0.926 -11.946 -0.413 1.00 0.00 H new ATOM 0 HD2 TYR A 36 1.940 -9.569 -3.844 1.00 0.00 H new ATOM 0 HE1 TYR A 36 3.331 -12.160 0.150 1.00 0.00 H new ATOM 0 HE2 TYR A 36 4.347 -9.779 -3.278 1.00 0.00 H new ATOM 0 HH TYR A 36 5.486 -11.957 -0.756 1.00 0.00 H new ATOM 538 N THR A 37 -1.664 -13.174 -1.647 1.00 0.00 N ATOM 539 CA THR A 37 -2.840 -13.882 -1.050 1.00 0.00 C ATOM 540 C THR A 37 -3.210 -13.275 0.303 1.00 0.00 C ATOM 541 O THR A 37 -3.981 -13.839 1.055 1.00 0.00 O ATOM 542 CB THR A 37 -2.418 -15.351 -0.882 1.00 0.00 C ATOM 543 OG1 THR A 37 -3.051 -15.887 0.271 1.00 0.00 O ATOM 544 CG2 THR A 37 -0.898 -15.466 -0.724 1.00 0.00 C ATOM 0 H THR A 37 -0.795 -13.239 -1.117 1.00 0.00 H new ATOM 0 HA THR A 37 -3.718 -13.791 -1.689 1.00 0.00 H new ATOM 0 HB THR A 37 -2.718 -15.906 -1.771 1.00 0.00 H new ATOM 0 HG1 THR A 37 -2.485 -16.586 0.660 1.00 0.00 H new ATOM 0 HG21 THR A 37 -0.623 -16.514 -0.607 1.00 0.00 H new ATOM 0 HG22 THR A 37 -0.408 -15.059 -1.609 1.00 0.00 H new ATOM 0 HG23 THR A 37 -0.580 -14.907 0.156 1.00 0.00 H new ATOM 552 N GLY A 38 -2.679 -12.129 0.620 1.00 0.00 N ATOM 553 CA GLY A 38 -3.015 -11.494 1.924 1.00 0.00 C ATOM 554 C GLY A 38 -3.454 -10.048 1.691 1.00 0.00 C ATOM 555 O GLY A 38 -3.184 -9.467 0.659 1.00 0.00 O ATOM 0 H GLY A 38 -2.028 -11.605 0.035 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -3.811 -12.052 2.417 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -2.150 -11.520 2.587 1.00 0.00 H new ATOM 559 N VAL A 39 -4.122 -9.460 2.645 1.00 0.00 N ATOM 560 CA VAL A 39 -4.571 -8.047 2.481 1.00 0.00 C ATOM 561 C VAL A 39 -3.468 -7.096 2.952 1.00 0.00 C ATOM 562 O VAL A 39 -3.731 -6.021 3.453 1.00 0.00 O ATOM 563 CB VAL A 39 -5.809 -7.921 3.367 1.00 0.00 C ATOM 564 CG1 VAL A 39 -5.427 -8.190 4.824 1.00 0.00 C ATOM 565 CG2 VAL A 39 -6.381 -6.506 3.245 1.00 0.00 C ATOM 0 H VAL A 39 -4.377 -9.896 3.531 1.00 0.00 H new ATOM 0 HA VAL A 39 -4.791 -7.794 1.444 1.00 0.00 H new ATOM 0 HB VAL A 39 -6.557 -8.647 3.048 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -6.311 -8.100 5.455 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -5.019 -9.197 4.913 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -4.678 -7.465 5.144 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -7.265 -6.415 3.877 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -5.631 -5.782 3.563 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -6.655 -6.313 2.208 1.00 0.00 H new ATOM 575 N ARG A 40 -2.233 -7.490 2.800 1.00 0.00 N ATOM 576 CA ARG A 40 -1.107 -6.623 3.241 1.00 0.00 C ATOM 577 C ARG A 40 0.189 -7.050 2.539 1.00 0.00 C ATOM 578 O ARG A 40 1.272 -6.895 3.065 1.00 0.00 O ATOM 579 CB ARG A 40 -1.022 -6.843 4.750 1.00 0.00 C ATOM 580 CG ARG A 40 0.264 -6.203 5.287 1.00 0.00 C ATOM 581 CD ARG A 40 1.335 -7.260 5.628 1.00 0.00 C ATOM 582 NE ARG A 40 0.873 -8.563 5.061 1.00 0.00 N ATOM 583 CZ ARG A 40 0.610 -9.561 5.859 1.00 0.00 C ATOM 584 NH1 ARG A 40 1.427 -9.851 6.834 1.00 0.00 N ATOM 585 NH2 ARG A 40 -0.473 -10.267 5.681 1.00 0.00 N ATOM 0 H ARG A 40 -1.956 -8.380 2.387 1.00 0.00 H new ATOM 0 HA ARG A 40 -1.257 -5.572 2.996 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -1.891 -6.406 5.242 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -1.031 -7.910 4.974 1.00 0.00 H new ATOM 0 HG2 ARG A 40 0.661 -5.510 4.545 1.00 0.00 H new ATOM 0 HG3 ARG A 40 0.034 -5.619 6.178 1.00 0.00 H new ATOM 0 HD2 ARG A 40 2.300 -6.979 5.206 1.00 0.00 H new ATOM 0 HD3 ARG A 40 1.469 -7.337 6.707 1.00 0.00 H new ATOM 0 HE ARG A 40 0.764 -8.672 4.053 1.00 0.00 H new ATOM 0 HH11 ARG A 40 2.272 -9.297 6.973 1.00 0.00 H new ATOM 0 HH12 ARG A 40 1.220 -10.631 7.457 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -1.112 -10.038 4.919 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -0.681 -11.048 6.304 1.00 0.00 H new ATOM 599 N CYS A 41 0.074 -7.582 1.345 1.00 0.00 N ATOM 600 CA CYS A 41 1.281 -8.032 0.574 1.00 0.00 C ATOM 601 C CYS A 41 2.384 -8.525 1.514 1.00 0.00 C ATOM 602 O CYS A 41 3.222 -7.767 1.957 1.00 0.00 O ATOM 603 CB CYS A 41 1.756 -6.808 -0.222 1.00 0.00 C ATOM 604 SG CYS A 41 1.917 -5.368 0.863 1.00 0.00 S ATOM 0 H CYS A 41 -0.815 -7.726 0.865 1.00 0.00 H new ATOM 0 HA CYS A 41 1.037 -8.867 -0.083 1.00 0.00 H new ATOM 0 HB2 CYS A 41 2.714 -7.024 -0.694 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.048 -6.590 -1.022 1.00 0.00 H new ATOM 0 HG CYS A 41 2.089 -5.765 2.089 1.00 0.00 H new ATOM 609 N GLU A 42 2.391 -9.795 1.816 1.00 0.00 N ATOM 610 CA GLU A 42 3.441 -10.341 2.722 1.00 0.00 C ATOM 611 C GLU A 42 3.661 -11.826 2.436 1.00 0.00 C ATOM 612 O GLU A 42 4.778 -12.307 2.436 1.00 0.00 O ATOM 613 CB GLU A 42 2.895 -10.144 4.134 1.00 0.00 C ATOM 614 CG GLU A 42 3.789 -10.878 5.134 1.00 0.00 C ATOM 615 CD GLU A 42 3.117 -12.184 5.560 1.00 0.00 C ATOM 616 OE1 GLU A 42 1.956 -12.364 5.232 1.00 0.00 O ATOM 617 OE2 GLU A 42 3.774 -12.982 6.208 1.00 0.00 O ATOM 0 H GLU A 42 1.715 -10.478 1.474 1.00 0.00 H new ATOM 0 HA GLU A 42 4.401 -9.843 2.586 1.00 0.00 H new ATOM 0 HB2 GLU A 42 2.857 -9.082 4.376 1.00 0.00 H new ATOM 0 HB3 GLU A 42 1.875 -10.522 4.197 1.00 0.00 H new ATOM 0 HG2 GLU A 42 4.760 -11.087 4.685 1.00 0.00 H new ATOM 0 HG3 GLU A 42 3.970 -10.249 6.006 1.00 0.00 H new ATOM 624 N HIS A 43 2.611 -12.560 2.186 1.00 0.00 N ATOM 625 CA HIS A 43 2.784 -14.010 1.897 1.00 0.00 C ATOM 626 C HIS A 43 2.308 -14.327 0.473 1.00 0.00 C ATOM 627 O HIS A 43 1.222 -13.959 0.059 1.00 0.00 O ATOM 628 CB HIS A 43 1.982 -14.739 2.990 1.00 0.00 C ATOM 629 CG HIS A 43 0.629 -15.190 2.507 1.00 0.00 C ATOM 630 ND1 HIS A 43 -0.515 -14.434 2.707 1.00 0.00 N ATOM 631 CD2 HIS A 43 0.211 -16.351 1.907 1.00 0.00 C ATOM 632 CE1 HIS A 43 -1.557 -15.147 2.242 1.00 0.00 C ATOM 633 NE2 HIS A 43 -1.170 -16.323 1.745 1.00 0.00 N ATOM 0 H HIS A 43 1.649 -12.221 2.170 1.00 0.00 H new ATOM 0 HA HIS A 43 3.825 -14.333 1.923 1.00 0.00 H new ATOM 0 HB2 HIS A 43 2.548 -15.604 3.336 1.00 0.00 H new ATOM 0 HB3 HIS A 43 1.856 -14.077 3.847 1.00 0.00 H new ATOM 0 HD1 HIS A 43 -0.559 -13.507 3.129 1.00 0.00 H new ATOM 0 HD2 HIS A 43 0.856 -17.163 1.606 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -2.582 -14.808 2.268 1.00 0.00 H new ATOM 641 N PHE A 44 3.146 -14.983 -0.283 1.00 0.00 N ATOM 642 CA PHE A 44 2.804 -15.318 -1.695 1.00 0.00 C ATOM 643 C PHE A 44 2.073 -16.660 -1.766 1.00 0.00 C ATOM 644 O PHE A 44 2.503 -17.647 -1.201 1.00 0.00 O ATOM 645 CB PHE A 44 4.166 -15.395 -2.389 1.00 0.00 C ATOM 646 CG PHE A 44 4.000 -15.610 -3.876 1.00 0.00 C ATOM 647 CD1 PHE A 44 3.237 -14.718 -4.642 1.00 0.00 C ATOM 648 CD2 PHE A 44 4.630 -16.698 -4.494 1.00 0.00 C ATOM 649 CE1 PHE A 44 3.104 -14.916 -6.022 1.00 0.00 C ATOM 650 CE2 PHE A 44 4.494 -16.896 -5.873 1.00 0.00 C ATOM 651 CZ PHE A 44 3.733 -16.005 -6.638 1.00 0.00 C ATOM 0 H PHE A 44 4.065 -15.305 0.022 1.00 0.00 H new ATOM 0 HA PHE A 44 2.139 -14.589 -2.159 1.00 0.00 H new ATOM 0 HB2 PHE A 44 4.723 -14.475 -2.210 1.00 0.00 H new ATOM 0 HB3 PHE A 44 4.751 -16.210 -1.962 1.00 0.00 H new ATOM 0 HD1 PHE A 44 2.752 -13.878 -4.168 1.00 0.00 H new ATOM 0 HD2 PHE A 44 5.221 -17.385 -3.906 1.00 0.00 H new ATOM 0 HE1 PHE A 44 2.516 -14.228 -6.612 1.00 0.00 H new ATOM 0 HE2 PHE A 44 4.977 -17.738 -6.347 1.00 0.00 H new ATOM 0 HZ PHE A 44 3.631 -16.157 -7.702 1.00 0.00 H new ATOM 661 N PHE A 45 0.966 -16.699 -2.454 1.00 0.00 N ATOM 662 CA PHE A 45 0.193 -17.967 -2.566 1.00 0.00 C ATOM 663 C PHE A 45 0.607 -18.724 -3.836 1.00 0.00 C ATOM 664 O PHE A 45 0.671 -19.937 -3.856 1.00 0.00 O ATOM 665 CB PHE A 45 -1.274 -17.505 -2.621 1.00 0.00 C ATOM 666 CG PHE A 45 -2.038 -18.221 -3.716 1.00 0.00 C ATOM 667 CD1 PHE A 45 -2.223 -19.607 -3.650 1.00 0.00 C ATOM 668 CD2 PHE A 45 -2.558 -17.496 -4.795 1.00 0.00 C ATOM 669 CE1 PHE A 45 -2.929 -20.268 -4.663 1.00 0.00 C ATOM 670 CE2 PHE A 45 -3.263 -18.156 -5.808 1.00 0.00 C ATOM 671 CZ PHE A 45 -3.449 -19.543 -5.742 1.00 0.00 C ATOM 0 H PHE A 45 0.562 -15.902 -2.946 1.00 0.00 H new ATOM 0 HA PHE A 45 0.365 -18.657 -1.740 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -1.752 -17.692 -1.660 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -1.312 -16.429 -2.792 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -1.821 -20.166 -2.818 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -2.415 -16.427 -4.846 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -3.072 -21.337 -4.612 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -3.663 -17.596 -6.640 1.00 0.00 H new ATOM 0 HZ PHE A 45 -3.993 -20.053 -6.523 1.00 0.00 H new ATOM 681 N LEU A 46 0.879 -18.014 -4.894 1.00 0.00 N ATOM 682 CA LEU A 46 1.279 -18.685 -6.163 1.00 0.00 C ATOM 683 C LEU A 46 2.756 -19.085 -6.112 1.00 0.00 C ATOM 684 O LEU A 46 3.379 -19.111 -7.160 1.00 0.00 O ATOM 685 CB LEU A 46 1.044 -17.634 -7.248 1.00 0.00 C ATOM 686 CG LEU A 46 -0.457 -17.387 -7.398 1.00 0.00 C ATOM 687 CD1 LEU A 46 -0.720 -15.884 -7.495 1.00 0.00 C ATOM 688 CD2 LEU A 46 -0.961 -18.078 -8.667 1.00 0.00 C ATOM 689 OXT LEU A 46 3.236 -19.361 -5.025 1.00 0.00 O ATOM 0 H LEU A 46 0.842 -16.996 -4.936 1.00 0.00 H new ATOM 0 HA LEU A 46 0.713 -19.599 -6.346 1.00 0.00 H new ATOM 0 HB2 LEU A 46 1.552 -16.706 -6.987 1.00 0.00 H new ATOM 0 HB3 LEU A 46 1.465 -17.972 -8.195 1.00 0.00 H new ATOM 0 HG LEU A 46 -0.981 -17.790 -6.532 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -1.790 -15.708 -7.602 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -0.360 -15.393 -6.591 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -0.197 -15.478 -8.361 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -2.031 -17.903 -8.776 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -0.437 -17.674 -9.534 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -0.774 -19.149 -8.597 1.00 0.00 H new