USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 315 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 THR N :NH3+ 159:sc= 1.35 (180deg=1.14) USER MOD Single : A 1 THR OG1 : rot 82:sc= -0.255 USER MOD Single : A 2 THR OG1 : rot 180:sc= -0.0116 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= 0.571 K(o=0.57,f=-0.085) USER MOD Single : A 14 ASN : amide:sc= 0.386 X(o=0.39,f=0) USER MOD Single : A 21 THR OG1 : rot 128:sc= 0.0379 USER MOD Single : A 28 THR OG1 : rot 88:sc= 1.23 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot -78:sc= 1.2 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= -0.0288 USER MOD Single : A 46 ASN :FLIP amide:sc= -6.11! C(o=-7.9!,f=-6.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -4.668 -3.455 7.641 1.00 0.00 N ATOM 2 CA THR A 1 -3.379 -3.907 7.089 1.00 0.00 C ATOM 3 C THR A 1 -3.265 -3.514 5.624 1.00 0.00 C ATOM 4 O THR A 1 -4.196 -3.711 4.840 1.00 0.00 O ATOM 5 CB THR A 1 -3.223 -5.428 7.232 1.00 0.00 C ATOM 6 OG1 THR A 1 -3.525 -5.810 8.579 1.00 0.00 O ATOM 7 CG2 THR A 1 -1.810 -5.878 6.877 1.00 0.00 C ATOM 0 H1 THR A 1 -4.895 -4.010 8.491 1.00 0.00 H new ATOM 0 H2 THR A 1 -4.604 -2.448 7.892 1.00 0.00 H new ATOM 0 H3 THR A 1 -5.416 -3.588 6.930 1.00 0.00 H new ATOM 0 HA THR A 1 -2.583 -3.422 7.654 1.00 0.00 H new ATOM 0 HB THR A 1 -3.914 -5.910 6.541 1.00 0.00 H new ATOM 0 HG1 THR A 1 -4.496 -5.877 8.690 1.00 0.00 H new ATOM 0 HG21 THR A 1 -1.734 -6.960 6.989 1.00 0.00 H new ATOM 0 HG22 THR A 1 -1.589 -5.603 5.846 1.00 0.00 H new ATOM 0 HG23 THR A 1 -1.096 -5.393 7.543 1.00 0.00 H new ATOM 17 N THR A 2 -2.134 -2.937 5.267 1.00 0.00 N ATOM 18 CA THR A 2 -1.890 -2.503 3.905 1.00 0.00 C ATOM 19 C THR A 2 -1.044 -3.533 3.155 1.00 0.00 C ATOM 20 O THR A 2 0.065 -3.868 3.577 1.00 0.00 O ATOM 21 CB THR A 2 -1.177 -1.142 3.895 1.00 0.00 C ATOM 22 OG1 THR A 2 -1.786 -0.276 4.865 1.00 0.00 O ATOM 23 CG2 THR A 2 -1.249 -0.496 2.518 1.00 0.00 C ATOM 0 H THR A 2 -1.362 -2.757 5.909 1.00 0.00 H new ATOM 0 HA THR A 2 -2.853 -2.404 3.403 1.00 0.00 H new ATOM 0 HB THR A 2 -0.128 -1.301 4.144 1.00 0.00 H new ATOM 0 HG1 THR A 2 -1.331 0.592 4.860 1.00 0.00 H new ATOM 0 HG21 THR A 2 -0.736 0.466 2.540 1.00 0.00 H new ATOM 0 HG22 THR A 2 -0.770 -1.146 1.786 1.00 0.00 H new ATOM 0 HG23 THR A 2 -2.292 -0.345 2.241 1.00 0.00 H new ATOM 31 N CYS A 3 -1.574 -4.026 2.049 1.00 0.00 N ATOM 32 CA CYS A 3 -0.897 -5.053 1.265 1.00 0.00 C ATOM 33 C CYS A 3 -0.683 -4.569 -0.161 1.00 0.00 C ATOM 34 O CYS A 3 -1.642 -4.410 -0.920 1.00 0.00 O ATOM 35 CB CYS A 3 -1.708 -6.354 1.256 1.00 0.00 C ATOM 36 SG CYS A 3 -2.315 -6.861 2.900 1.00 0.00 S ATOM 0 H CYS A 3 -2.474 -3.733 1.670 1.00 0.00 H new ATOM 0 HA CYS A 3 0.071 -5.250 1.726 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.560 -6.235 0.586 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.090 -7.153 0.846 1.00 0.00 H new ATOM 41 N CYS A 4 0.566 -4.311 -0.517 1.00 0.00 N ATOM 42 CA CYS A 4 0.886 -3.812 -1.847 1.00 0.00 C ATOM 43 C CYS A 4 1.364 -4.947 -2.753 1.00 0.00 C ATOM 44 O CYS A 4 1.968 -5.904 -2.280 1.00 0.00 O ATOM 45 CB CYS A 4 1.952 -2.722 -1.746 1.00 0.00 C ATOM 46 SG CYS A 4 1.508 -1.353 -0.625 1.00 0.00 S ATOM 0 H CYS A 4 1.373 -4.438 0.094 1.00 0.00 H new ATOM 0 HA CYS A 4 -0.016 -3.388 -2.288 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.885 -3.171 -1.404 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.139 -2.318 -2.741 1.00 0.00 H new ATOM 51 N PRO A 5 1.061 -4.867 -4.063 1.00 0.00 N ATOM 52 CA PRO A 5 1.468 -5.884 -5.051 1.00 0.00 C ATOM 53 C PRO A 5 2.978 -6.141 -5.081 1.00 0.00 C ATOM 54 O PRO A 5 3.462 -7.162 -4.589 1.00 0.00 O ATOM 55 CB PRO A 5 1.000 -5.283 -6.380 1.00 0.00 C ATOM 56 CG PRO A 5 -0.136 -4.401 -6.004 1.00 0.00 C ATOM 57 CD PRO A 5 0.255 -3.798 -4.685 1.00 0.00 C ATOM 0 HA PRO A 5 1.037 -6.858 -4.819 1.00 0.00 H new ATOM 0 HB2 PRO A 5 1.797 -4.720 -6.865 1.00 0.00 H new ATOM 0 HB3 PRO A 5 0.687 -6.059 -7.079 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -0.302 -3.630 -6.756 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -1.063 -4.968 -5.919 1.00 0.00 H new ATOM 0 HD2 PRO A 5 0.830 -2.881 -4.814 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -0.617 -3.545 -4.081 1.00 0.00 H new ATOM 65 N SER A 6 3.715 -5.214 -5.674 1.00 0.00 N ATOM 66 CA SER A 6 5.162 -5.332 -5.780 1.00 0.00 C ATOM 67 C SER A 6 5.840 -4.639 -4.600 1.00 0.00 C ATOM 68 O SER A 6 5.219 -3.830 -3.908 1.00 0.00 O ATOM 69 CB SER A 6 5.647 -4.734 -7.108 1.00 0.00 C ATOM 70 OG SER A 6 7.022 -4.999 -7.328 1.00 0.00 O ATOM 0 H SER A 6 3.332 -4.366 -6.092 1.00 0.00 H new ATOM 0 HA SER A 6 5.430 -6.388 -5.758 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.060 -5.146 -7.929 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.479 -3.657 -7.106 1.00 0.00 H new ATOM 0 HG SER A 6 7.298 -4.606 -8.182 1.00 0.00 H new ATOM 76 N ILE A 7 7.115 -4.962 -4.384 1.00 0.00 N ATOM 77 CA ILE A 7 7.893 -4.391 -3.286 1.00 0.00 C ATOM 78 C ILE A 7 7.914 -2.870 -3.378 1.00 0.00 C ATOM 79 O ILE A 7 7.555 -2.169 -2.433 1.00 0.00 O ATOM 80 CB ILE A 7 9.354 -4.895 -3.310 1.00 0.00 C ATOM 81 CG1 ILE A 7 9.400 -6.424 -3.365 1.00 0.00 C ATOM 82 CG2 ILE A 7 10.112 -4.381 -2.092 1.00 0.00 C ATOM 83 CD1 ILE A 7 10.799 -6.987 -3.462 1.00 0.00 C ATOM 0 H ILE A 7 7.635 -5.623 -4.962 1.00 0.00 H new ATOM 0 HA ILE A 7 7.415 -4.706 -2.359 1.00 0.00 H new ATOM 0 HB ILE A 7 9.836 -4.508 -4.208 1.00 0.00 H new ATOM 0 HG12 ILE A 7 8.917 -6.825 -2.474 1.00 0.00 H new ATOM 0 HG13 ILE A 7 8.820 -6.765 -4.223 1.00 0.00 H new ATOM 0 HG21 ILE A 7 11.139 -4.744 -2.123 1.00 0.00 H new ATOM 0 HG22 ILE A 7 10.112 -3.291 -2.097 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.627 -4.740 -1.184 1.00 0.00 H new ATOM 0 HD11 ILE A 7 10.752 -8.075 -3.497 1.00 0.00 H new ATOM 0 HD12 ILE A 7 11.279 -6.616 -4.368 1.00 0.00 H new ATOM 0 HD13 ILE A 7 11.377 -6.677 -2.592 1.00 0.00 H new ATOM 95 N VAL A 8 8.318 -2.377 -4.545 1.00 0.00 N ATOM 96 CA VAL A 8 8.442 -0.944 -4.789 1.00 0.00 C ATOM 97 C VAL A 8 7.122 -0.212 -4.532 1.00 0.00 C ATOM 98 O VAL A 8 7.113 0.952 -4.124 1.00 0.00 O ATOM 99 CB VAL A 8 8.913 -0.675 -6.236 1.00 0.00 C ATOM 100 CG1 VAL A 8 9.076 0.812 -6.502 1.00 0.00 C ATOM 101 CG2 VAL A 8 10.213 -1.407 -6.517 1.00 0.00 C ATOM 0 H VAL A 8 8.568 -2.958 -5.346 1.00 0.00 H new ATOM 0 HA VAL A 8 9.187 -0.561 -4.092 1.00 0.00 H new ATOM 0 HB VAL A 8 8.143 -1.052 -6.909 1.00 0.00 H new ATOM 0 HG11 VAL A 8 9.408 0.964 -7.529 1.00 0.00 H new ATOM 0 HG12 VAL A 8 8.121 1.315 -6.351 1.00 0.00 H new ATOM 0 HG13 VAL A 8 9.816 1.225 -5.817 1.00 0.00 H new ATOM 0 HG21 VAL A 8 10.530 -1.206 -7.540 1.00 0.00 H new ATOM 0 HG22 VAL A 8 10.981 -1.062 -5.825 1.00 0.00 H new ATOM 0 HG23 VAL A 8 10.062 -2.479 -6.388 1.00 0.00 H new ATOM 111 N ALA A 9 6.008 -0.903 -4.744 1.00 0.00 N ATOM 112 CA ALA A 9 4.698 -0.319 -4.506 1.00 0.00 C ATOM 113 C ALA A 9 4.509 -0.026 -3.020 1.00 0.00 C ATOM 114 O ALA A 9 3.954 1.007 -2.643 1.00 0.00 O ATOM 115 CB ALA A 9 3.600 -1.241 -5.019 1.00 0.00 C ATOM 0 H ALA A 9 5.988 -1.866 -5.079 1.00 0.00 H new ATOM 0 HA ALA A 9 4.633 0.622 -5.052 1.00 0.00 H new ATOM 0 HB1 ALA A 9 2.627 -0.787 -4.832 1.00 0.00 H new ATOM 0 HB2 ALA A 9 3.727 -1.398 -6.090 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.659 -2.199 -4.503 1.00 0.00 H new ATOM 121 N ARG A 10 5.000 -0.929 -2.176 1.00 0.00 N ATOM 122 CA ARG A 10 4.884 -0.754 -0.735 1.00 0.00 C ATOM 123 C ARG A 10 5.891 0.278 -0.244 1.00 0.00 C ATOM 124 O ARG A 10 5.625 1.018 0.710 1.00 0.00 O ATOM 125 CB ARG A 10 5.092 -2.079 0.000 1.00 0.00 C ATOM 126 CG ARG A 10 4.784 -1.975 1.481 1.00 0.00 C ATOM 127 CD ARG A 10 4.950 -3.300 2.199 1.00 0.00 C ATOM 128 NE ARG A 10 4.646 -3.166 3.623 1.00 0.00 N ATOM 129 CZ ARG A 10 5.144 -3.954 4.576 1.00 0.00 C ATOM 130 NH1 ARG A 10 5.818 -5.045 4.259 1.00 0.00 N ATOM 131 NH2 ARG A 10 4.930 -3.671 5.852 1.00 0.00 N ATOM 0 H ARG A 10 5.478 -1.783 -2.464 1.00 0.00 H new ATOM 0 HA ARG A 10 3.876 -0.399 -0.520 1.00 0.00 H new ATOM 0 HB2 ARG A 10 4.456 -2.843 -0.447 1.00 0.00 H new ATOM 0 HB3 ARG A 10 6.124 -2.406 -0.131 1.00 0.00 H new ATOM 0 HG2 ARG A 10 5.441 -1.234 1.935 1.00 0.00 H new ATOM 0 HG3 ARG A 10 3.762 -1.619 1.613 1.00 0.00 H new ATOM 0 HD2 ARG A 10 4.292 -4.045 1.752 1.00 0.00 H new ATOM 0 HD3 ARG A 10 5.971 -3.660 2.074 1.00 0.00 H new ATOM 0 HE ARG A 10 4.011 -2.420 3.906 1.00 0.00 H new ATOM 0 HH11 ARG A 10 5.961 -5.290 3.279 1.00 0.00 H new ATOM 0 HH12 ARG A 10 6.196 -5.643 4.994 1.00 0.00 H new ATOM 0 HH21 ARG A 10 4.383 -2.849 6.107 1.00 0.00 H new ATOM 0 HH22 ARG A 10 5.312 -4.275 6.579 1.00 0.00 H new ATOM 145 N SER A 11 7.050 0.318 -0.893 1.00 0.00 N ATOM 146 CA SER A 11 8.066 1.312 -0.586 1.00 0.00 C ATOM 147 C SER A 11 7.506 2.720 -0.772 1.00 0.00 C ATOM 148 O SER A 11 7.543 3.540 0.147 1.00 0.00 O ATOM 149 CB SER A 11 9.282 1.107 -1.491 1.00 0.00 C ATOM 150 OG SER A 11 9.716 -0.241 -1.455 1.00 0.00 O ATOM 0 H SER A 11 7.307 -0.330 -1.637 1.00 0.00 H new ATOM 0 HA SER A 11 8.370 1.194 0.454 1.00 0.00 H new ATOM 0 HB2 SER A 11 9.030 1.385 -2.514 1.00 0.00 H new ATOM 0 HB3 SER A 11 10.092 1.763 -1.173 1.00 0.00 H new ATOM 0 HG SER A 11 10.493 -0.350 -2.042 1.00 0.00 H new ATOM 156 N ASN A 12 6.955 2.972 -1.957 1.00 0.00 N ATOM 157 CA ASN A 12 6.387 4.279 -2.281 1.00 0.00 C ATOM 158 C ASN A 12 5.253 4.637 -1.334 1.00 0.00 C ATOM 159 O ASN A 12 5.079 5.801 -0.992 1.00 0.00 O ATOM 160 CB ASN A 12 5.880 4.317 -3.729 1.00 0.00 C ATOM 161 CG ASN A 12 6.988 4.538 -4.742 1.00 0.00 C ATOM 162 OD1 ASN A 12 7.326 5.676 -5.077 1.00 0.00 O ATOM 163 ND2 ASN A 12 7.560 3.456 -5.242 1.00 0.00 N ATOM 0 H ASN A 12 6.890 2.287 -2.710 1.00 0.00 H new ATOM 0 HA ASN A 12 7.184 5.014 -2.166 1.00 0.00 H new ATOM 0 HB2 ASN A 12 5.372 3.380 -3.954 1.00 0.00 H new ATOM 0 HB3 ASN A 12 5.141 5.112 -3.828 1.00 0.00 H new ATOM 0 HD21 ASN A 12 8.308 3.546 -5.929 1.00 0.00 H new ATOM 0 HD22 ASN A 12 7.253 2.531 -4.940 1.00 0.00 H new ATOM 170 N PHE A 13 4.493 3.636 -0.905 1.00 0.00 N ATOM 171 CA PHE A 13 3.389 3.862 0.022 1.00 0.00 C ATOM 172 C PHE A 13 3.887 4.512 1.312 1.00 0.00 C ATOM 173 O PHE A 13 3.343 5.522 1.760 1.00 0.00 O ATOM 174 CB PHE A 13 2.671 2.544 0.339 1.00 0.00 C ATOM 175 CG PHE A 13 1.561 2.692 1.343 1.00 0.00 C ATOM 176 CD1 PHE A 13 0.326 3.186 0.962 1.00 0.00 C ATOM 177 CD2 PHE A 13 1.760 2.343 2.673 1.00 0.00 C ATOM 178 CE1 PHE A 13 -0.694 3.330 1.886 1.00 0.00 C ATOM 179 CE2 PHE A 13 0.746 2.486 3.599 1.00 0.00 C ATOM 180 CZ PHE A 13 -0.482 2.979 3.207 1.00 0.00 C ATOM 0 H PHE A 13 4.620 2.663 -1.183 1.00 0.00 H new ATOM 0 HA PHE A 13 2.682 4.540 -0.456 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.263 2.131 -0.583 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.398 1.825 0.716 1.00 0.00 H new ATOM 0 HD1 PHE A 13 0.156 3.462 -0.068 1.00 0.00 H new ATOM 0 HD2 PHE A 13 2.718 1.956 2.986 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -1.654 3.716 1.576 1.00 0.00 H new ATOM 0 HE2 PHE A 13 0.914 2.212 4.630 1.00 0.00 H new ATOM 0 HZ PHE A 13 -1.276 3.091 3.930 1.00 0.00 H new ATOM 190 N ASN A 14 4.938 3.943 1.890 1.00 0.00 N ATOM 191 CA ASN A 14 5.479 4.440 3.152 1.00 0.00 C ATOM 192 C ASN A 14 6.164 5.788 2.958 1.00 0.00 C ATOM 193 O ASN A 14 6.026 6.686 3.786 1.00 0.00 O ATOM 194 CB ASN A 14 6.451 3.426 3.765 1.00 0.00 C ATOM 195 CG ASN A 14 5.735 2.286 4.467 1.00 0.00 C ATOM 196 OD1 ASN A 14 5.425 2.369 5.654 1.00 0.00 O ATOM 197 ND2 ASN A 14 5.468 1.211 3.740 1.00 0.00 N ATOM 0 H ASN A 14 5.433 3.138 1.507 1.00 0.00 H new ATOM 0 HA ASN A 14 4.647 4.577 3.842 1.00 0.00 H new ATOM 0 HB2 ASN A 14 7.091 3.021 2.981 1.00 0.00 H new ATOM 0 HB3 ASN A 14 7.102 3.935 4.476 1.00 0.00 H new ATOM 0 HD21 ASN A 14 4.990 0.415 4.163 1.00 0.00 H new ATOM 0 HD22 ASN A 14 5.741 1.179 2.758 1.00 0.00 H new ATOM 204 N VAL A 15 6.881 5.929 1.853 1.00 0.00 N ATOM 205 CA VAL A 15 7.551 7.183 1.528 1.00 0.00 C ATOM 206 C VAL A 15 6.526 8.296 1.277 1.00 0.00 C ATOM 207 O VAL A 15 6.736 9.446 1.659 1.00 0.00 O ATOM 208 CB VAL A 15 8.477 7.020 0.298 1.00 0.00 C ATOM 209 CG1 VAL A 15 9.157 8.333 -0.059 1.00 0.00 C ATOM 210 CG2 VAL A 15 9.519 5.940 0.555 1.00 0.00 C ATOM 0 H VAL A 15 7.015 5.189 1.164 1.00 0.00 H new ATOM 0 HA VAL A 15 8.167 7.461 2.383 1.00 0.00 H new ATOM 0 HB VAL A 15 7.858 6.719 -0.547 1.00 0.00 H new ATOM 0 HG11 VAL A 15 9.800 8.185 -0.926 1.00 0.00 H new ATOM 0 HG12 VAL A 15 8.401 9.083 -0.291 1.00 0.00 H new ATOM 0 HG13 VAL A 15 9.758 8.673 0.785 1.00 0.00 H new ATOM 0 HG21 VAL A 15 10.161 5.839 -0.320 1.00 0.00 H new ATOM 0 HG22 VAL A 15 10.123 6.216 1.419 1.00 0.00 H new ATOM 0 HG23 VAL A 15 9.019 4.991 0.750 1.00 0.00 H new ATOM 220 N CYS A 16 5.408 7.940 0.657 1.00 0.00 N ATOM 221 CA CYS A 16 4.339 8.894 0.377 1.00 0.00 C ATOM 222 C CYS A 16 3.631 9.321 1.659 1.00 0.00 C ATOM 223 O CYS A 16 3.269 10.485 1.824 1.00 0.00 O ATOM 224 CB CYS A 16 3.334 8.275 -0.597 1.00 0.00 C ATOM 225 SG CYS A 16 1.868 9.302 -0.937 1.00 0.00 S ATOM 0 H CYS A 16 5.216 6.991 0.336 1.00 0.00 H new ATOM 0 HA CYS A 16 4.782 9.782 -0.074 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.842 8.069 -1.539 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.004 7.317 -0.196 1.00 0.00 H new ATOM 230 N ARG A 17 3.454 8.376 2.575 1.00 0.00 N ATOM 231 CA ARG A 17 2.735 8.635 3.816 1.00 0.00 C ATOM 232 C ARG A 17 3.643 9.324 4.836 1.00 0.00 C ATOM 233 O ARG A 17 3.188 9.759 5.894 1.00 0.00 O ATOM 234 CB ARG A 17 2.216 7.321 4.398 1.00 0.00 C ATOM 235 CG ARG A 17 1.132 7.498 5.449 1.00 0.00 C ATOM 236 CD ARG A 17 0.988 6.253 6.304 1.00 0.00 C ATOM 237 NE ARG A 17 2.147 6.074 7.179 1.00 0.00 N ATOM 238 CZ ARG A 17 2.629 4.893 7.561 1.00 0.00 C ATOM 239 NH1 ARG A 17 2.014 3.770 7.206 1.00 0.00 N ATOM 240 NH2 ARG A 17 3.710 4.842 8.333 1.00 0.00 N ATOM 0 H ARG A 17 3.800 7.421 2.481 1.00 0.00 H new ATOM 0 HA ARG A 17 1.896 9.295 3.596 1.00 0.00 H new ATOM 0 HB2 ARG A 17 1.826 6.705 3.588 1.00 0.00 H new ATOM 0 HB3 ARG A 17 3.050 6.776 4.839 1.00 0.00 H new ATOM 0 HG2 ARG A 17 1.372 8.352 6.083 1.00 0.00 H new ATOM 0 HG3 ARG A 17 0.182 7.720 4.962 1.00 0.00 H new ATOM 0 HD2 ARG A 17 0.082 6.325 6.906 1.00 0.00 H new ATOM 0 HD3 ARG A 17 0.875 5.379 5.662 1.00 0.00 H new ATOM 0 HE ARG A 17 2.618 6.912 7.520 1.00 0.00 H new ATOM 0 HH11 ARG A 17 1.168 3.810 6.638 1.00 0.00 H new ATOM 0 HH12 ARG A 17 2.388 2.868 7.502 1.00 0.00 H new ATOM 0 HH21 ARG A 17 4.166 5.705 8.630 1.00 0.00 H new ATOM 0 HH22 ARG A 17 4.083 3.940 8.629 1.00 0.00 H new ATOM 254 N LEU A 18 4.931 9.403 4.517 1.00 0.00 N ATOM 255 CA LEU A 18 5.911 10.004 5.416 1.00 0.00 C ATOM 256 C LEU A 18 5.604 11.496 5.648 1.00 0.00 C ATOM 257 O LEU A 18 5.541 11.934 6.796 1.00 0.00 O ATOM 258 CB LEU A 18 7.336 9.797 4.867 1.00 0.00 C ATOM 259 CG LEU A 18 8.470 9.766 5.907 1.00 0.00 C ATOM 260 CD1 LEU A 18 8.676 11.130 6.545 1.00 0.00 C ATOM 261 CD2 LEU A 18 8.189 8.715 6.971 1.00 0.00 C ATOM 0 H LEU A 18 5.321 9.057 3.640 1.00 0.00 H new ATOM 0 HA LEU A 18 5.847 9.507 6.384 1.00 0.00 H new ATOM 0 HB2 LEU A 18 7.356 8.859 4.311 1.00 0.00 H new ATOM 0 HB3 LEU A 18 7.547 10.594 4.154 1.00 0.00 H new ATOM 0 HG LEU A 18 9.391 9.500 5.388 1.00 0.00 H new ATOM 0 HD11 LEU A 18 9.484 11.072 7.274 1.00 0.00 H new ATOM 0 HD12 LEU A 18 8.934 11.857 5.775 1.00 0.00 H new ATOM 0 HD13 LEU A 18 7.758 11.441 7.044 1.00 0.00 H new ATOM 0 HD21 LEU A 18 9.001 8.707 7.698 1.00 0.00 H new ATOM 0 HD22 LEU A 18 7.252 8.950 7.476 1.00 0.00 H new ATOM 0 HD23 LEU A 18 8.112 7.734 6.502 1.00 0.00 H new ATOM 273 N PRO A 19 5.416 12.309 4.580 1.00 0.00 N ATOM 274 CA PRO A 19 5.015 13.710 4.724 1.00 0.00 C ATOM 275 C PRO A 19 3.522 13.845 5.021 1.00 0.00 C ATOM 276 O PRO A 19 2.869 12.883 5.432 1.00 0.00 O ATOM 277 CB PRO A 19 5.342 14.333 3.354 1.00 0.00 C ATOM 278 CG PRO A 19 6.041 13.268 2.575 1.00 0.00 C ATOM 279 CD PRO A 19 5.590 11.967 3.164 1.00 0.00 C ATOM 0 HA PRO A 19 5.528 14.195 5.554 1.00 0.00 H new ATOM 0 HB2 PRO A 19 4.434 14.656 2.845 1.00 0.00 H new ATOM 0 HB3 PRO A 19 5.975 15.213 3.467 1.00 0.00 H new ATOM 0 HG2 PRO A 19 5.786 13.327 1.517 1.00 0.00 H new ATOM 0 HG3 PRO A 19 7.123 13.376 2.649 1.00 0.00 H new ATOM 0 HD2 PRO A 19 4.662 11.617 2.713 1.00 0.00 H new ATOM 0 HD3 PRO A 19 6.330 11.179 3.024 1.00 0.00 H new ATOM 287 N GLY A 20 2.982 15.038 4.809 1.00 0.00 N ATOM 288 CA GLY A 20 1.571 15.267 5.044 1.00 0.00 C ATOM 289 C GLY A 20 0.705 14.791 3.893 1.00 0.00 C ATOM 290 O GLY A 20 0.099 15.600 3.190 1.00 0.00 O ATOM 0 H GLY A 20 3.498 15.853 4.478 1.00 0.00 H new ATOM 0 HA2 GLY A 20 1.270 14.753 5.957 1.00 0.00 H new ATOM 0 HA3 GLY A 20 1.401 16.331 5.206 1.00 0.00 H new ATOM 294 N THR A 21 0.651 13.482 3.697 1.00 0.00 N ATOM 295 CA THR A 21 -0.139 12.904 2.624 1.00 0.00 C ATOM 296 C THR A 21 -1.060 11.809 3.169 1.00 0.00 C ATOM 297 O THR A 21 -0.626 10.950 3.940 1.00 0.00 O ATOM 298 CB THR A 21 0.774 12.316 1.529 1.00 0.00 C ATOM 299 OG1 THR A 21 1.895 13.185 1.300 1.00 0.00 O ATOM 300 CG2 THR A 21 0.009 12.134 0.228 1.00 0.00 C ATOM 0 H THR A 21 1.147 12.799 4.270 1.00 0.00 H new ATOM 0 HA THR A 21 -0.746 13.697 2.187 1.00 0.00 H new ATOM 0 HB THR A 21 1.128 11.344 1.872 1.00 0.00 H new ATOM 0 HG1 THR A 21 2.726 12.670 1.363 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.673 11.718 -0.530 1.00 0.00 H new ATOM 0 HG22 THR A 21 -0.828 11.454 0.390 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.368 13.099 -0.110 1.00 0.00 H new ATOM 308 N PRO A 22 -2.353 11.853 2.807 1.00 0.00 N ATOM 309 CA PRO A 22 -3.337 10.848 3.226 1.00 0.00 C ATOM 310 C PRO A 22 -2.951 9.429 2.803 1.00 0.00 C ATOM 311 O PRO A 22 -2.551 9.190 1.659 1.00 0.00 O ATOM 312 CB PRO A 22 -4.633 11.282 2.529 1.00 0.00 C ATOM 313 CG PRO A 22 -4.217 12.252 1.478 1.00 0.00 C ATOM 314 CD PRO A 22 -2.964 12.902 1.980 1.00 0.00 C ATOM 0 HA PRO A 22 -3.420 10.805 4.312 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -5.148 10.427 2.091 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -5.323 11.742 3.236 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -4.039 11.745 0.529 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.996 12.993 1.302 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -2.310 13.202 1.161 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -3.180 13.799 2.561 1.00 0.00 H new ATOM 322 N GLU A 23 -3.095 8.497 3.740 1.00 0.00 N ATOM 323 CA GLU A 23 -2.738 7.094 3.530 1.00 0.00 C ATOM 324 C GLU A 23 -3.503 6.512 2.344 1.00 0.00 C ATOM 325 O GLU A 23 -2.932 5.824 1.496 1.00 0.00 O ATOM 326 CB GLU A 23 -3.048 6.255 4.780 1.00 0.00 C ATOM 327 CG GLU A 23 -2.849 6.987 6.102 1.00 0.00 C ATOM 328 CD GLU A 23 -4.044 7.843 6.477 1.00 0.00 C ATOM 329 OE1 GLU A 23 -4.996 7.308 7.080 1.00 0.00 O ATOM 330 OE2 GLU A 23 -4.048 9.047 6.142 1.00 0.00 O ATOM 0 H GLU A 23 -3.464 8.692 4.671 1.00 0.00 H new ATOM 0 HA GLU A 23 -1.668 7.058 3.327 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.080 5.910 4.723 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -2.415 5.368 4.772 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -2.665 6.259 6.892 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -1.962 7.617 6.035 1.00 0.00 H new ATOM 337 N ALA A 24 -4.800 6.808 2.289 1.00 0.00 N ATOM 338 CA ALA A 24 -5.672 6.283 1.248 1.00 0.00 C ATOM 339 C ALA A 24 -5.220 6.740 -0.135 1.00 0.00 C ATOM 340 O ALA A 24 -5.278 5.978 -1.102 1.00 0.00 O ATOM 341 CB ALA A 24 -7.107 6.715 1.500 1.00 0.00 C ATOM 0 H ALA A 24 -5.271 7.414 2.961 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.616 5.195 1.278 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.750 6.317 0.715 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -7.437 6.335 2.467 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -7.165 7.803 1.499 1.00 0.00 H new ATOM 347 N LEU A 25 -4.745 7.976 -0.220 1.00 0.00 N ATOM 348 CA LEU A 25 -4.301 8.536 -1.475 1.00 0.00 C ATOM 349 C LEU A 25 -3.027 7.840 -1.949 1.00 0.00 C ATOM 350 O LEU A 25 -2.901 7.491 -3.122 1.00 0.00 O ATOM 351 CB LEU A 25 -4.069 10.036 -1.305 1.00 0.00 C ATOM 352 CG LEU A 25 -3.350 10.705 -2.463 1.00 0.00 C ATOM 353 CD1 LEU A 25 -4.206 10.673 -3.722 1.00 0.00 C ATOM 354 CD2 LEU A 25 -2.968 12.132 -2.106 1.00 0.00 C ATOM 0 H LEU A 25 -4.660 8.608 0.576 1.00 0.00 H new ATOM 0 HA LEU A 25 -5.069 8.379 -2.233 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -5.033 10.525 -1.163 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -3.492 10.199 -0.395 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.435 10.148 -2.662 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -3.671 11.158 -4.538 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -4.418 9.638 -3.991 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -5.142 11.200 -3.539 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.454 12.593 -2.949 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -3.867 12.702 -1.874 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -2.308 12.126 -1.238 1.00 0.00 H new ATOM 366 N CYS A 26 -2.101 7.612 -1.028 1.00 0.00 N ATOM 367 CA CYS A 26 -0.851 6.936 -1.353 1.00 0.00 C ATOM 368 C CYS A 26 -1.113 5.497 -1.791 1.00 0.00 C ATOM 369 O CYS A 26 -0.447 4.982 -2.690 1.00 0.00 O ATOM 370 CB CYS A 26 0.096 6.962 -0.156 1.00 0.00 C ATOM 371 SG CYS A 26 0.502 8.642 0.415 1.00 0.00 S ATOM 0 H CYS A 26 -2.191 7.885 -0.049 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.381 7.467 -2.181 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.356 6.407 0.666 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.018 6.445 -0.421 1.00 0.00 H new ATOM 376 N ALA A 27 -2.093 4.856 -1.160 1.00 0.00 N ATOM 377 CA ALA A 27 -2.482 3.500 -1.527 1.00 0.00 C ATOM 378 C ALA A 27 -3.082 3.477 -2.927 1.00 0.00 C ATOM 379 O ALA A 27 -2.707 2.660 -3.762 1.00 0.00 O ATOM 380 CB ALA A 27 -3.474 2.939 -0.521 1.00 0.00 C ATOM 0 H ALA A 27 -2.632 5.255 -0.392 1.00 0.00 H new ATOM 0 HA ALA A 27 -1.589 2.875 -1.521 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -3.753 1.926 -0.811 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -3.017 2.920 0.469 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -4.364 3.568 -0.498 1.00 0.00 H new ATOM 386 N THR A 28 -3.998 4.401 -3.178 1.00 0.00 N ATOM 387 CA THR A 28 -4.651 4.512 -4.478 1.00 0.00 C ATOM 388 C THR A 28 -3.627 4.803 -5.582 1.00 0.00 C ATOM 389 O THR A 28 -3.699 4.251 -6.682 1.00 0.00 O ATOM 390 CB THR A 28 -5.710 5.633 -4.453 1.00 0.00 C ATOM 391 OG1 THR A 28 -6.622 5.422 -3.362 1.00 0.00 O ATOM 392 CG2 THR A 28 -6.483 5.690 -5.763 1.00 0.00 C ATOM 0 H THR A 28 -4.309 5.091 -2.494 1.00 0.00 H new ATOM 0 HA THR A 28 -5.137 3.560 -4.690 1.00 0.00 H new ATOM 0 HB THR A 28 -5.192 6.583 -4.319 1.00 0.00 H new ATOM 0 HG1 THR A 28 -6.268 5.847 -2.553 1.00 0.00 H new ATOM 0 HG21 THR A 28 -7.222 6.490 -5.715 1.00 0.00 H new ATOM 0 HG22 THR A 28 -5.793 5.882 -6.585 1.00 0.00 H new ATOM 0 HG23 THR A 28 -6.988 4.739 -5.929 1.00 0.00 H new ATOM 400 N TYR A 29 -2.658 5.651 -5.258 1.00 0.00 N ATOM 401 CA TYR A 29 -1.629 6.068 -6.204 1.00 0.00 C ATOM 402 C TYR A 29 -0.683 4.912 -6.561 1.00 0.00 C ATOM 403 O TYR A 29 -0.116 4.879 -7.653 1.00 0.00 O ATOM 404 CB TYR A 29 -0.840 7.247 -5.612 1.00 0.00 C ATOM 405 CG TYR A 29 0.308 7.727 -6.473 1.00 0.00 C ATOM 406 CD1 TYR A 29 0.083 8.259 -7.737 1.00 0.00 C ATOM 407 CD2 TYR A 29 1.620 7.648 -6.018 1.00 0.00 C ATOM 408 CE1 TYR A 29 1.131 8.694 -8.524 1.00 0.00 C ATOM 409 CE2 TYR A 29 2.673 8.083 -6.798 1.00 0.00 C ATOM 410 CZ TYR A 29 2.423 8.604 -8.052 1.00 0.00 C ATOM 411 OH TYR A 29 3.469 9.034 -8.838 1.00 0.00 O ATOM 0 H TYR A 29 -2.563 6.069 -4.332 1.00 0.00 H new ATOM 0 HA TYR A 29 -2.117 6.381 -7.127 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -1.524 8.079 -5.444 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -0.449 6.954 -4.637 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -0.928 8.333 -8.110 1.00 0.00 H new ATOM 0 HD2 TYR A 29 1.818 7.240 -5.038 1.00 0.00 H new ATOM 0 HE1 TYR A 29 0.939 9.103 -9.505 1.00 0.00 H new ATOM 0 HE2 TYR A 29 3.686 8.016 -6.430 1.00 0.00 H new ATOM 0 HH TYR A 29 4.314 8.903 -8.359 1.00 0.00 H new ATOM 421 N THR A 30 -0.516 3.970 -5.645 1.00 0.00 N ATOM 422 CA THR A 30 0.381 2.842 -5.875 1.00 0.00 C ATOM 423 C THR A 30 -0.378 1.603 -6.346 1.00 0.00 C ATOM 424 O THR A 30 0.213 0.665 -6.886 1.00 0.00 O ATOM 425 CB THR A 30 1.173 2.498 -4.597 1.00 0.00 C ATOM 426 OG1 THR A 30 0.285 2.450 -3.472 1.00 0.00 O ATOM 427 CG2 THR A 30 2.267 3.523 -4.342 1.00 0.00 C ATOM 0 H THR A 30 -0.986 3.962 -4.740 1.00 0.00 H new ATOM 0 HA THR A 30 1.074 3.145 -6.660 1.00 0.00 H new ATOM 0 HB THR A 30 1.640 1.523 -4.737 1.00 0.00 H new ATOM 0 HG1 THR A 30 0.077 3.362 -3.180 1.00 0.00 H new ATOM 0 HG21 THR A 30 2.810 3.257 -3.435 1.00 0.00 H new ATOM 0 HG22 THR A 30 2.956 3.538 -5.187 1.00 0.00 H new ATOM 0 HG23 THR A 30 1.820 4.510 -4.221 1.00 0.00 H new ATOM 435 N GLY A 31 -1.689 1.611 -6.155 1.00 0.00 N ATOM 436 CA GLY A 31 -2.490 0.443 -6.467 1.00 0.00 C ATOM 437 C GLY A 31 -2.495 -0.534 -5.313 1.00 0.00 C ATOM 438 O GLY A 31 -2.820 -1.711 -5.470 1.00 0.00 O ATOM 0 H GLY A 31 -2.214 2.406 -5.789 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -3.511 0.748 -6.694 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -2.097 -0.044 -7.359 1.00 0.00 H new ATOM 442 N CYS A 32 -2.123 -0.032 -4.150 1.00 0.00 N ATOM 443 CA CYS A 32 -2.052 -0.834 -2.945 1.00 0.00 C ATOM 444 C CYS A 32 -3.402 -0.799 -2.234 1.00 0.00 C ATOM 445 O CYS A 32 -4.190 0.123 -2.451 1.00 0.00 O ATOM 446 CB CYS A 32 -0.950 -0.278 -2.042 1.00 0.00 C ATOM 447 SG CYS A 32 -0.523 -1.336 -0.624 1.00 0.00 S ATOM 0 H CYS A 32 -1.861 0.945 -4.015 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.817 -1.869 -3.193 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.054 -0.118 -2.642 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.262 0.698 -1.669 1.00 0.00 H new ATOM 452 N ILE A 33 -3.682 -1.791 -1.397 1.00 0.00 N ATOM 453 CA ILE A 33 -4.972 -1.845 -0.714 1.00 0.00 C ATOM 454 C ILE A 33 -4.806 -1.824 0.799 1.00 0.00 C ATOM 455 O ILE A 33 -3.839 -2.366 1.341 1.00 0.00 O ATOM 456 CB ILE A 33 -5.801 -3.093 -1.105 1.00 0.00 C ATOM 457 CG1 ILE A 33 -5.075 -4.383 -0.703 1.00 0.00 C ATOM 458 CG2 ILE A 33 -6.098 -3.087 -2.597 1.00 0.00 C ATOM 459 CD1 ILE A 33 -5.931 -5.629 -0.823 1.00 0.00 C ATOM 0 H ILE A 33 -3.046 -2.558 -1.176 1.00 0.00 H new ATOM 0 HA ILE A 33 -5.511 -0.954 -1.037 1.00 0.00 H new ATOM 0 HB ILE A 33 -6.746 -3.057 -0.563 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -4.189 -4.500 -1.327 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -4.729 -4.289 0.326 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -6.681 -3.971 -2.855 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -6.664 -2.191 -2.852 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -5.161 -3.095 -3.154 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -5.349 -6.500 -0.522 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -6.804 -5.534 -0.177 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -6.256 -5.749 -1.857 1.00 0.00 H new ATOM 471 N ILE A 34 -5.751 -1.187 1.469 1.00 0.00 N ATOM 472 CA ILE A 34 -5.789 -1.178 2.919 1.00 0.00 C ATOM 473 C ILE A 34 -7.030 -1.921 3.391 1.00 0.00 C ATOM 474 O ILE A 34 -8.132 -1.375 3.400 1.00 0.00 O ATOM 475 CB ILE A 34 -5.796 0.259 3.480 1.00 0.00 C ATOM 476 CG1 ILE A 34 -4.569 1.027 2.981 1.00 0.00 C ATOM 477 CG2 ILE A 34 -5.829 0.237 5.002 1.00 0.00 C ATOM 478 CD1 ILE A 34 -4.582 2.500 3.332 1.00 0.00 C ATOM 0 H ILE A 34 -6.508 -0.666 1.026 1.00 0.00 H new ATOM 0 HA ILE A 34 -4.890 -1.673 3.288 1.00 0.00 H new ATOM 0 HB ILE A 34 -6.693 0.767 3.125 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -3.672 0.572 3.401 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -4.503 0.922 1.898 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -5.834 1.259 5.381 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -6.728 -0.279 5.339 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -4.949 -0.285 5.378 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.680 2.974 2.944 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -5.459 2.972 2.889 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -4.616 2.616 4.415 1.00 0.00 H new ATOM 490 N ILE A 35 -6.850 -3.177 3.746 1.00 0.00 N ATOM 491 CA ILE A 35 -7.964 -4.012 4.167 1.00 0.00 C ATOM 492 C ILE A 35 -8.039 -4.085 5.687 1.00 0.00 C ATOM 493 O ILE A 35 -7.021 -3.981 6.372 1.00 0.00 O ATOM 494 CB ILE A 35 -7.864 -5.442 3.588 1.00 0.00 C ATOM 495 CG1 ILE A 35 -6.506 -6.072 3.928 1.00 0.00 C ATOM 496 CG2 ILE A 35 -8.095 -5.424 2.084 1.00 0.00 C ATOM 497 CD1 ILE A 35 -6.363 -7.503 3.456 1.00 0.00 C ATOM 0 H ILE A 35 -5.944 -3.645 3.752 1.00 0.00 H new ATOM 0 HA ILE A 35 -8.871 -3.549 3.779 1.00 0.00 H new ATOM 0 HB ILE A 35 -8.641 -6.055 4.045 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -5.714 -5.471 3.481 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -6.360 -6.039 5.008 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -8.021 -6.439 1.692 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -9.087 -5.025 1.873 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -7.342 -4.796 1.608 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -5.378 -7.880 3.732 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -7.132 -8.119 3.923 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -6.476 -7.542 2.373 1.00 0.00 H new ATOM 509 N PRO A 36 -9.257 -4.247 6.230 1.00 0.00 N ATOM 510 CA PRO A 36 -9.478 -4.371 7.676 1.00 0.00 C ATOM 511 C PRO A 36 -8.940 -5.685 8.233 1.00 0.00 C ATOM 512 O PRO A 36 -8.873 -5.875 9.448 1.00 0.00 O ATOM 513 CB PRO A 36 -11.004 -4.319 7.822 1.00 0.00 C ATOM 514 CG PRO A 36 -11.516 -3.834 6.506 1.00 0.00 C ATOM 515 CD PRO A 36 -10.522 -4.298 5.486 1.00 0.00 C ATOM 0 HA PRO A 36 -8.960 -3.588 8.229 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -11.409 -5.302 8.062 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -11.298 -3.648 8.629 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -12.507 -4.238 6.299 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -11.607 -2.748 6.498 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -10.744 -5.304 5.131 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -10.505 -3.648 4.611 1.00 0.00 H new ATOM 523 N GLY A 37 -8.564 -6.591 7.335 1.00 0.00 N ATOM 524 CA GLY A 37 -7.992 -7.857 7.746 1.00 0.00 C ATOM 525 C GLY A 37 -6.584 -7.684 8.267 1.00 0.00 C ATOM 526 O GLY A 37 -5.938 -6.675 7.989 1.00 0.00 O ATOM 0 H GLY A 37 -8.647 -6.468 6.326 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -8.615 -8.305 8.520 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -7.987 -8.547 6.902 1.00 0.00 H new ATOM 530 N ALA A 38 -6.101 -8.657 9.022 1.00 0.00 N ATOM 531 CA ALA A 38 -4.775 -8.565 9.621 1.00 0.00 C ATOM 532 C ALA A 38 -3.751 -9.368 8.826 1.00 0.00 C ATOM 533 O ALA A 38 -2.564 -9.375 9.150 1.00 0.00 O ATOM 534 CB ALA A 38 -4.811 -9.033 11.068 1.00 0.00 C ATOM 0 H ALA A 38 -6.604 -9.518 9.236 1.00 0.00 H new ATOM 0 HA ALA A 38 -4.470 -7.519 9.599 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -3.813 -8.958 11.500 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -5.500 -8.408 11.636 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -5.146 -10.070 11.107 1.00 0.00 H new ATOM 540 N THR A 39 -4.212 -10.045 7.785 1.00 0.00 N ATOM 541 CA THR A 39 -3.330 -10.844 6.958 1.00 0.00 C ATOM 542 C THR A 39 -3.530 -10.503 5.485 1.00 0.00 C ATOM 543 O THR A 39 -4.628 -10.119 5.073 1.00 0.00 O ATOM 544 CB THR A 39 -3.570 -12.352 7.200 1.00 0.00 C ATOM 545 OG1 THR A 39 -2.491 -13.123 6.656 1.00 0.00 O ATOM 546 CG2 THR A 39 -4.888 -12.818 6.593 1.00 0.00 C ATOM 0 H THR A 39 -5.190 -10.055 7.496 1.00 0.00 H new ATOM 0 HA THR A 39 -2.301 -10.613 7.232 1.00 0.00 H new ATOM 0 HB THR A 39 -3.620 -12.504 8.278 1.00 0.00 H new ATOM 0 HG1 THR A 39 -2.655 -14.075 6.818 1.00 0.00 H new ATOM 0 HG21 THR A 39 -5.020 -13.883 6.784 1.00 0.00 H new ATOM 0 HG22 THR A 39 -5.712 -12.264 7.042 1.00 0.00 H new ATOM 0 HG23 THR A 39 -4.876 -12.641 5.517 1.00 0.00 H new ATOM 554 N CYS A 40 -2.466 -10.621 4.705 1.00 0.00 N ATOM 555 CA CYS A 40 -2.524 -10.333 3.281 1.00 0.00 C ATOM 556 C CYS A 40 -2.798 -11.608 2.489 1.00 0.00 C ATOM 557 O CYS A 40 -2.237 -12.666 2.785 1.00 0.00 O ATOM 558 CB CYS A 40 -1.216 -9.686 2.813 1.00 0.00 C ATOM 559 SG CYS A 40 -0.854 -8.083 3.600 1.00 0.00 S ATOM 0 H CYS A 40 -1.548 -10.916 5.037 1.00 0.00 H new ATOM 0 HA CYS A 40 -3.341 -9.633 3.104 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -0.392 -10.371 3.014 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.259 -9.547 1.733 1.00 0.00 H new ATOM 564 N PRO A 41 -3.678 -11.527 1.485 1.00 0.00 N ATOM 565 CA PRO A 41 -4.043 -12.676 0.651 1.00 0.00 C ATOM 566 C PRO A 41 -2.901 -13.119 -0.256 1.00 0.00 C ATOM 567 O PRO A 41 -1.921 -12.394 -0.435 1.00 0.00 O ATOM 568 CB PRO A 41 -5.208 -12.151 -0.191 1.00 0.00 C ATOM 569 CG PRO A 41 -5.012 -10.677 -0.237 1.00 0.00 C ATOM 570 CD PRO A 41 -4.392 -10.302 1.080 1.00 0.00 C ATOM 0 HA PRO A 41 -4.291 -13.550 1.253 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -5.198 -12.582 -1.192 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -6.167 -12.408 0.258 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -4.365 -10.395 -1.068 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -5.961 -10.161 -0.383 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -3.712 -9.456 0.977 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -5.147 -10.017 1.812 1.00 0.00 H new ATOM 578 N GLY A 42 -3.043 -14.305 -0.838 1.00 0.00 N ATOM 579 CA GLY A 42 -2.050 -14.800 -1.775 1.00 0.00 C ATOM 580 C GLY A 42 -2.101 -14.059 -3.096 1.00 0.00 C ATOM 581 O GLY A 42 -1.257 -14.258 -3.970 1.00 0.00 O ATOM 0 H GLY A 42 -3.830 -14.934 -0.677 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -1.056 -14.697 -1.339 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -2.213 -15.864 -1.949 1.00 0.00 H new ATOM 585 N ASP A 43 -3.119 -13.217 -3.241 1.00 0.00 N ATOM 586 CA ASP A 43 -3.257 -12.349 -4.402 1.00 0.00 C ATOM 587 C ASP A 43 -2.056 -11.411 -4.482 1.00 0.00 C ATOM 588 O ASP A 43 -1.461 -11.230 -5.546 1.00 0.00 O ATOM 589 CB ASP A 43 -4.562 -11.559 -4.298 1.00 0.00 C ATOM 590 CG ASP A 43 -4.912 -10.835 -5.579 1.00 0.00 C ATOM 591 OD1 ASP A 43 -5.015 -11.495 -6.634 1.00 0.00 O ATOM 592 OD2 ASP A 43 -5.118 -9.607 -5.538 1.00 0.00 O ATOM 0 H ASP A 43 -3.870 -13.118 -2.558 1.00 0.00 H new ATOM 0 HA ASP A 43 -3.289 -12.948 -5.312 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -5.373 -12.239 -4.037 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -4.480 -10.835 -3.488 1.00 0.00 H new ATOM 597 N TYR A 44 -1.701 -10.833 -3.338 1.00 0.00 N ATOM 598 CA TYR A 44 -0.455 -10.087 -3.191 1.00 0.00 C ATOM 599 C TYR A 44 -0.119 -9.888 -1.722 1.00 0.00 C ATOM 600 O TYR A 44 -0.925 -9.374 -0.943 1.00 0.00 O ATOM 601 CB TYR A 44 -0.461 -8.732 -3.925 1.00 0.00 C ATOM 602 CG TYR A 44 -1.791 -8.014 -3.985 1.00 0.00 C ATOM 603 CD1 TYR A 44 -2.464 -7.631 -2.833 1.00 0.00 C ATOM 604 CD2 TYR A 44 -2.359 -7.701 -5.213 1.00 0.00 C ATOM 605 CE1 TYR A 44 -3.669 -6.967 -2.903 1.00 0.00 C ATOM 606 CE2 TYR A 44 -3.563 -7.036 -5.291 1.00 0.00 C ATOM 607 CZ TYR A 44 -4.216 -6.671 -4.134 1.00 0.00 C ATOM 608 OH TYR A 44 -5.421 -6.010 -4.208 1.00 0.00 O ATOM 0 H TYR A 44 -2.266 -10.868 -2.490 1.00 0.00 H new ATOM 0 HA TYR A 44 0.318 -10.693 -3.664 1.00 0.00 H new ATOM 0 HB2 TYR A 44 0.262 -8.076 -3.440 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -0.111 -8.893 -4.945 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -2.037 -7.857 -1.867 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -1.848 -7.984 -6.122 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -4.183 -6.679 -1.998 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -3.993 -6.802 -6.254 1.00 0.00 H new ATOM 0 HH TYR A 44 -5.665 -5.878 -5.148 1.00 0.00 H new ATOM 618 N ALA A 45 1.073 -10.317 -1.349 1.00 0.00 N ATOM 619 CA ALA A 45 1.543 -10.174 0.015 1.00 0.00 C ATOM 620 C ALA A 45 2.952 -9.607 0.031 1.00 0.00 C ATOM 621 O ALA A 45 3.940 -10.337 -0.092 1.00 0.00 O ATOM 622 CB ALA A 45 1.481 -11.503 0.755 1.00 0.00 C ATOM 0 H ALA A 45 1.737 -10.770 -1.977 1.00 0.00 H new ATOM 0 HA ALA A 45 0.886 -9.476 0.534 1.00 0.00 H new ATOM 0 HB1 ALA A 45 1.839 -11.368 1.776 1.00 0.00 H new ATOM 0 HB2 ALA A 45 0.451 -11.860 0.776 1.00 0.00 H new ATOM 0 HB3 ALA A 45 2.108 -12.234 0.244 1.00 0.00 H new ATOM 628 N ASN A 46 3.038 -8.293 0.145 1.00 0.00 N ATOM 629 CA ASN A 46 4.315 -7.607 0.205 1.00 0.00 C ATOM 630 C ASN A 46 4.293 -6.589 1.324 1.00 0.00 C ATOM 631 O ASN A 46 5.192 -6.638 2.190 1.00 0.00 O ATOM 632 CB ASN A 46 4.632 -6.917 -1.114 1.00 0.00 C ATOM 633 CG ASN A 46 6.054 -6.406 -1.145 1.00 0.00 C ATOM 634 OD1 ASN A 46 6.973 -7.265 -1.554 1.00 0.00 O flip ATOM 635 ND2 ASN A 46 6.332 -5.260 -0.792 1.00 0.00 N flip ATOM 636 OXT ASN A 46 3.351 -5.767 1.356 1.00 0.00 O ATOM 0 H ASN A 46 2.228 -7.675 0.198 1.00 0.00 H new ATOM 0 HA ASN A 46 5.092 -8.347 0.396 1.00 0.00 H new ATOM 0 HB2 ASN A 46 4.477 -7.615 -1.937 1.00 0.00 H new ATOM 0 HB3 ASN A 46 3.943 -6.087 -1.266 1.00 0.00 H new ATOM 0 HD21 ASN A 46 5.593 -4.628 -0.483 1.00 0.00 H new ATOM 0 HD22 ASN A 46 7.301 -4.942 -0.808 1.00 0.00 H new TER 643 ASN A 46