USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=11 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+ -155:sc= 1.26 (180deg=1.11) USER MOD Single : A 1 THR OG1 : rot 130:sc= 0.0169 USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= -0.0023 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= 1.1 K(o=1.1,f=-0.023) USER MOD Single : A 14 ASN : amide:sc= 0.791 K(o=0.79,f=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 78:sc= 0.0909 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 131:sc= 1.5 USER MOD Single : A 39 THR OG1 : rot 180:sc= -0.136 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 ASN : amide:sc= -5.53! C(o=-5.5!,f=-5.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -6.853 -2.386 6.945 1.00 0.00 N ATOM 2 CA THR A 1 -5.550 -3.050 6.781 1.00 0.00 C ATOM 3 C THR A 1 -4.968 -2.720 5.406 1.00 0.00 C ATOM 4 O THR A 1 -5.666 -2.793 4.393 1.00 0.00 O ATOM 5 CB THR A 1 -5.705 -4.576 6.928 1.00 0.00 C ATOM 6 OG1 THR A 1 -6.393 -4.876 8.151 1.00 0.00 O ATOM 7 CG2 THR A 1 -4.354 -5.272 6.934 1.00 0.00 C ATOM 0 H1 THR A 1 -7.046 -2.246 7.957 1.00 0.00 H new ATOM 0 H2 THR A 1 -6.835 -1.464 6.465 1.00 0.00 H new ATOM 0 H3 THR A 1 -7.599 -2.979 6.529 1.00 0.00 H new ATOM 0 HA THR A 1 -4.873 -2.689 7.555 1.00 0.00 H new ATOM 0 HB THR A 1 -6.277 -4.939 6.074 1.00 0.00 H new ATOM 0 HG1 THR A 1 -7.129 -5.496 7.968 1.00 0.00 H new ATOM 0 HG21 THR A 1 -4.499 -6.347 7.039 1.00 0.00 H new ATOM 0 HG22 THR A 1 -3.834 -5.066 5.998 1.00 0.00 H new ATOM 0 HG23 THR A 1 -3.758 -4.903 7.769 1.00 0.00 H new ATOM 17 N THR A 2 -3.706 -2.329 5.375 1.00 0.00 N ATOM 18 CA THR A 2 -3.044 -1.986 4.127 1.00 0.00 C ATOM 19 C THR A 2 -2.018 -3.054 3.760 1.00 0.00 C ATOM 20 O THR A 2 -1.188 -3.439 4.582 1.00 0.00 O ATOM 21 CB THR A 2 -2.350 -0.613 4.226 1.00 0.00 C ATOM 22 OG1 THR A 2 -3.258 0.345 4.787 1.00 0.00 O ATOM 23 CG2 THR A 2 -1.894 -0.137 2.856 1.00 0.00 C ATOM 0 H THR A 2 -3.117 -2.241 6.203 1.00 0.00 H new ATOM 0 HA THR A 2 -3.805 -1.934 3.349 1.00 0.00 H new ATOM 0 HB THR A 2 -1.475 -0.714 4.868 1.00 0.00 H new ATOM 0 HG1 THR A 2 -2.815 1.217 4.851 1.00 0.00 H new ATOM 0 HG21 THR A 2 -1.407 0.834 2.951 1.00 0.00 H new ATOM 0 HG22 THR A 2 -1.190 -0.856 2.437 1.00 0.00 H new ATOM 0 HG23 THR A 2 -2.757 -0.047 2.196 1.00 0.00 H new ATOM 31 N CYS A 3 -2.100 -3.541 2.533 1.00 0.00 N ATOM 32 CA CYS A 3 -1.187 -4.564 2.051 1.00 0.00 C ATOM 33 C CYS A 3 -0.619 -4.162 0.699 1.00 0.00 C ATOM 34 O CYS A 3 -1.319 -3.579 -0.128 1.00 0.00 O ATOM 35 CB CYS A 3 -1.905 -5.908 1.935 1.00 0.00 C ATOM 36 SG CYS A 3 -2.594 -6.530 3.504 1.00 0.00 S ATOM 0 H CYS A 3 -2.795 -3.242 1.848 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.370 -4.664 2.765 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.713 -5.813 1.209 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.207 -6.646 1.540 1.00 0.00 H new ATOM 41 N CYS A 4 0.647 -4.455 0.476 1.00 0.00 N ATOM 42 CA CYS A 4 1.284 -4.112 -0.779 1.00 0.00 C ATOM 43 C CYS A 4 2.337 -5.154 -1.131 1.00 0.00 C ATOM 44 O CYS A 4 3.058 -5.632 -0.260 1.00 0.00 O ATOM 45 CB CYS A 4 1.915 -2.720 -0.673 1.00 0.00 C ATOM 46 SG CYS A 4 2.157 -1.878 -2.271 1.00 0.00 S ATOM 0 H CYS A 4 1.253 -4.929 1.146 1.00 0.00 H new ATOM 0 HA CYS A 4 0.537 -4.098 -1.572 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.284 -2.096 -0.040 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.880 -2.809 -0.174 1.00 0.00 H new ATOM 51 N PRO A 5 2.411 -5.564 -2.401 1.00 0.00 N ATOM 52 CA PRO A 5 3.447 -6.480 -2.855 1.00 0.00 C ATOM 53 C PRO A 5 4.794 -5.785 -2.943 1.00 0.00 C ATOM 54 O PRO A 5 4.857 -4.577 -3.159 1.00 0.00 O ATOM 55 CB PRO A 5 2.990 -6.920 -4.245 1.00 0.00 C ATOM 56 CG PRO A 5 1.609 -6.367 -4.417 1.00 0.00 C ATOM 57 CD PRO A 5 1.503 -5.188 -3.489 1.00 0.00 C ATOM 0 HA PRO A 5 3.577 -7.317 -2.168 1.00 0.00 H new ATOM 0 HB2 PRO A 5 3.661 -6.541 -5.015 1.00 0.00 H new ATOM 0 HB3 PRO A 5 2.989 -8.007 -4.330 1.00 0.00 H new ATOM 0 HG2 PRO A 5 1.438 -6.064 -5.450 1.00 0.00 H new ATOM 0 HG3 PRO A 5 0.857 -7.119 -4.177 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.810 -4.261 -3.973 1.00 0.00 H new ATOM 0 HD3 PRO A 5 0.483 -5.040 -3.135 1.00 0.00 H new ATOM 65 N SER A 6 5.854 -6.577 -2.857 1.00 0.00 N ATOM 66 CA SER A 6 7.212 -6.073 -2.746 1.00 0.00 C ATOM 67 C SER A 6 7.405 -5.151 -1.534 1.00 0.00 C ATOM 68 O SER A 6 6.663 -4.192 -1.319 1.00 0.00 O ATOM 69 CB SER A 6 7.576 -5.368 -4.043 1.00 0.00 C ATOM 70 OG SER A 6 8.769 -4.605 -3.922 1.00 0.00 O ATOM 0 H SER A 6 5.793 -7.595 -2.863 1.00 0.00 H new ATOM 0 HA SER A 6 7.882 -6.917 -2.581 1.00 0.00 H new ATOM 0 HB2 SER A 6 7.698 -6.107 -4.835 1.00 0.00 H new ATOM 0 HB3 SER A 6 6.757 -4.714 -4.341 1.00 0.00 H new ATOM 0 HG SER A 6 8.967 -4.170 -4.778 1.00 0.00 H new ATOM 76 N ILE A 7 8.439 -5.442 -0.755 1.00 0.00 N ATOM 77 CA ILE A 7 8.773 -4.635 0.409 1.00 0.00 C ATOM 78 C ILE A 7 9.144 -3.219 -0.040 1.00 0.00 C ATOM 79 O ILE A 7 8.934 -2.238 0.682 1.00 0.00 O ATOM 80 CB ILE A 7 9.950 -5.256 1.194 1.00 0.00 C ATOM 81 CG1 ILE A 7 9.656 -6.723 1.530 1.00 0.00 C ATOM 82 CG2 ILE A 7 10.228 -4.464 2.464 1.00 0.00 C ATOM 83 CD1 ILE A 7 10.789 -7.420 2.251 1.00 0.00 C ATOM 0 H ILE A 7 9.062 -6.234 -0.910 1.00 0.00 H new ATOM 0 HA ILE A 7 7.904 -4.599 1.066 1.00 0.00 H new ATOM 0 HB ILE A 7 10.839 -5.216 0.565 1.00 0.00 H new ATOM 0 HG12 ILE A 7 8.759 -6.773 2.147 1.00 0.00 H new ATOM 0 HG13 ILE A 7 9.438 -7.261 0.608 1.00 0.00 H new ATOM 0 HG21 ILE A 7 11.060 -4.919 3.001 1.00 0.00 H new ATOM 0 HG22 ILE A 7 10.482 -3.436 2.204 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.341 -4.469 3.098 1.00 0.00 H new ATOM 0 HD11 ILE A 7 10.509 -8.453 2.456 1.00 0.00 H new ATOM 0 HD12 ILE A 7 11.683 -7.403 1.627 1.00 0.00 H new ATOM 0 HD13 ILE A 7 10.993 -6.907 3.191 1.00 0.00 H new ATOM 95 N VAL A 8 9.656 -3.128 -1.263 1.00 0.00 N ATOM 96 CA VAL A 8 10.080 -1.861 -1.841 1.00 0.00 C ATOM 97 C VAL A 8 8.877 -0.959 -2.100 1.00 0.00 C ATOM 98 O VAL A 8 8.969 0.267 -2.004 1.00 0.00 O ATOM 99 CB VAL A 8 10.839 -2.078 -3.170 1.00 0.00 C ATOM 100 CG1 VAL A 8 11.410 -0.768 -3.689 1.00 0.00 C ATOM 101 CG2 VAL A 8 11.940 -3.117 -3.009 1.00 0.00 C ATOM 0 H VAL A 8 9.788 -3.930 -1.879 1.00 0.00 H new ATOM 0 HA VAL A 8 10.748 -1.385 -1.123 1.00 0.00 H new ATOM 0 HB VAL A 8 10.125 -2.453 -3.903 1.00 0.00 H new ATOM 0 HG11 VAL A 8 11.939 -0.947 -4.625 1.00 0.00 H new ATOM 0 HG12 VAL A 8 10.599 -0.060 -3.861 1.00 0.00 H new ATOM 0 HG13 VAL A 8 12.102 -0.356 -2.954 1.00 0.00 H new ATOM 0 HG21 VAL A 8 12.457 -3.249 -3.959 1.00 0.00 H new ATOM 0 HG22 VAL A 8 12.650 -2.781 -2.253 1.00 0.00 H new ATOM 0 HG23 VAL A 8 11.502 -4.066 -2.699 1.00 0.00 H new ATOM 111 N ALA A 9 7.742 -1.565 -2.412 1.00 0.00 N ATOM 112 CA ALA A 9 6.553 -0.798 -2.736 1.00 0.00 C ATOM 113 C ALA A 9 5.981 -0.143 -1.494 1.00 0.00 C ATOM 114 O ALA A 9 5.576 1.016 -1.537 1.00 0.00 O ATOM 115 CB ALA A 9 5.516 -1.666 -3.418 1.00 0.00 C ATOM 0 H ALA A 9 7.621 -2.577 -2.447 1.00 0.00 H new ATOM 0 HA ALA A 9 6.839 -0.010 -3.433 1.00 0.00 H new ATOM 0 HB1 ALA A 9 4.635 -1.067 -3.650 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.931 -2.073 -4.340 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.234 -2.484 -2.756 1.00 0.00 H new ATOM 121 N ARG A 10 5.972 -0.870 -0.378 1.00 0.00 N ATOM 122 CA ARG A 10 5.519 -0.300 0.889 1.00 0.00 C ATOM 123 C ARG A 10 6.392 0.888 1.282 1.00 0.00 C ATOM 124 O ARG A 10 5.888 1.913 1.753 1.00 0.00 O ATOM 125 CB ARG A 10 5.526 -1.343 2.009 1.00 0.00 C ATOM 126 CG ARG A 10 5.241 -0.746 3.389 1.00 0.00 C ATOM 127 CD ARG A 10 5.241 -1.792 4.501 1.00 0.00 C ATOM 128 NE ARG A 10 4.035 -2.616 4.493 1.00 0.00 N ATOM 129 CZ ARG A 10 3.318 -2.902 5.584 1.00 0.00 C ATOM 130 NH1 ARG A 10 3.730 -2.497 6.780 1.00 0.00 N ATOM 131 NH2 ARG A 10 2.202 -3.618 5.481 1.00 0.00 N ATOM 0 H ARG A 10 6.270 -1.844 -0.325 1.00 0.00 H new ATOM 0 HA ARG A 10 4.493 0.039 0.747 1.00 0.00 H new ATOM 0 HB2 ARG A 10 4.781 -2.107 1.790 1.00 0.00 H new ATOM 0 HB3 ARG A 10 6.496 -1.840 2.028 1.00 0.00 H new ATOM 0 HG2 ARG A 10 5.990 0.014 3.612 1.00 0.00 H new ATOM 0 HG3 ARG A 10 4.274 -0.244 3.369 1.00 0.00 H new ATOM 0 HD2 ARG A 10 6.116 -2.433 4.393 1.00 0.00 H new ATOM 0 HD3 ARG A 10 5.329 -1.292 5.466 1.00 0.00 H new ATOM 0 HE ARG A 10 3.721 -2.996 3.600 1.00 0.00 H new ATOM 0 HH11 ARG A 10 4.596 -1.966 6.868 1.00 0.00 H new ATOM 0 HH12 ARG A 10 3.180 -2.717 7.610 1.00 0.00 H new ATOM 0 HH21 ARG A 10 1.892 -3.950 4.568 1.00 0.00 H new ATOM 0 HH22 ARG A 10 1.656 -3.835 6.315 1.00 0.00 H new ATOM 145 N SER A 11 7.698 0.751 1.079 1.00 0.00 N ATOM 146 CA SER A 11 8.624 1.834 1.365 1.00 0.00 C ATOM 147 C SER A 11 8.246 3.076 0.555 1.00 0.00 C ATOM 148 O SER A 11 8.101 4.169 1.105 1.00 0.00 O ATOM 149 CB SER A 11 10.063 1.399 1.058 1.00 0.00 C ATOM 150 OG SER A 11 10.999 2.337 1.551 1.00 0.00 O ATOM 0 H SER A 11 8.135 -0.097 0.719 1.00 0.00 H new ATOM 0 HA SER A 11 8.563 2.082 2.425 1.00 0.00 H new ATOM 0 HB2 SER A 11 10.253 0.423 1.504 1.00 0.00 H new ATOM 0 HB3 SER A 11 10.190 1.287 -0.019 1.00 0.00 H new ATOM 0 HG SER A 11 11.907 2.033 1.343 1.00 0.00 H new ATOM 156 N ASN A 12 8.029 2.885 -0.745 1.00 0.00 N ATOM 157 CA ASN A 12 7.674 3.986 -1.643 1.00 0.00 C ATOM 158 C ASN A 12 6.309 4.566 -1.290 1.00 0.00 C ATOM 159 O ASN A 12 6.081 5.766 -1.437 1.00 0.00 O ATOM 160 CB ASN A 12 7.685 3.522 -3.104 1.00 0.00 C ATOM 161 CG ASN A 12 9.078 3.505 -3.700 1.00 0.00 C ATOM 162 OD1 ASN A 12 9.518 4.483 -4.297 1.00 0.00 O ATOM 163 ND2 ASN A 12 9.782 2.399 -3.540 1.00 0.00 N ATOM 0 H ASN A 12 8.093 1.976 -1.203 1.00 0.00 H new ATOM 0 HA ASN A 12 8.423 4.768 -1.517 1.00 0.00 H new ATOM 0 HB2 ASN A 12 7.255 2.523 -3.167 1.00 0.00 H new ATOM 0 HB3 ASN A 12 7.049 4.181 -3.695 1.00 0.00 H new ATOM 0 HD21 ASN A 12 10.727 2.337 -3.919 1.00 0.00 H new ATOM 0 HD22 ASN A 12 9.381 1.607 -3.037 1.00 0.00 H new ATOM 170 N PHE A 13 5.408 3.710 -0.822 1.00 0.00 N ATOM 171 CA PHE A 13 4.079 4.139 -0.400 1.00 0.00 C ATOM 172 C PHE A 13 4.167 5.148 0.739 1.00 0.00 C ATOM 173 O PHE A 13 3.490 6.177 0.725 1.00 0.00 O ATOM 174 CB PHE A 13 3.242 2.927 0.035 1.00 0.00 C ATOM 175 CG PHE A 13 1.907 3.283 0.638 1.00 0.00 C ATOM 176 CD1 PHE A 13 0.863 3.721 -0.160 1.00 0.00 C ATOM 177 CD2 PHE A 13 1.702 3.184 2.006 1.00 0.00 C ATOM 178 CE1 PHE A 13 -0.360 4.046 0.395 1.00 0.00 C ATOM 179 CE2 PHE A 13 0.480 3.508 2.565 1.00 0.00 C ATOM 180 CZ PHE A 13 -0.551 3.944 1.757 1.00 0.00 C ATOM 0 H PHE A 13 5.575 2.708 -0.725 1.00 0.00 H new ATOM 0 HA PHE A 13 3.594 4.621 -1.249 1.00 0.00 H new ATOM 0 HB2 PHE A 13 3.078 2.284 -0.830 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.813 2.347 0.760 1.00 0.00 H new ATOM 0 HD1 PHE A 13 1.006 3.809 -1.227 1.00 0.00 H new ATOM 0 HD2 PHE A 13 2.508 2.849 2.643 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -1.168 4.381 -0.239 1.00 0.00 H new ATOM 0 HE2 PHE A 13 0.332 3.420 3.631 1.00 0.00 H new ATOM 0 HZ PHE A 13 -1.505 4.205 2.191 1.00 0.00 H new ATOM 190 N ASN A 14 5.010 4.854 1.718 1.00 0.00 N ATOM 191 CA ASN A 14 5.172 5.729 2.872 1.00 0.00 C ATOM 192 C ASN A 14 5.910 7.004 2.492 1.00 0.00 C ATOM 193 O ASN A 14 5.535 8.097 2.918 1.00 0.00 O ATOM 194 CB ASN A 14 5.903 5.011 4.007 1.00 0.00 C ATOM 195 CG ASN A 14 5.003 4.045 4.755 1.00 0.00 C ATOM 196 OD1 ASN A 14 4.326 4.428 5.703 1.00 0.00 O ATOM 197 ND2 ASN A 14 4.988 2.789 4.331 1.00 0.00 N ATOM 0 H ASN A 14 5.593 4.017 1.737 1.00 0.00 H new ATOM 0 HA ASN A 14 4.176 6.000 3.222 1.00 0.00 H new ATOM 0 HB2 ASN A 14 6.756 4.468 3.600 1.00 0.00 H new ATOM 0 HB3 ASN A 14 6.299 5.749 4.705 1.00 0.00 H new ATOM 0 HD21 ASN A 14 4.398 2.100 4.798 1.00 0.00 H new ATOM 0 HD22 ASN A 14 5.567 2.511 3.538 1.00 0.00 H new ATOM 204 N VAL A 15 6.948 6.866 1.675 1.00 0.00 N ATOM 205 CA VAL A 15 7.709 8.020 1.210 1.00 0.00 C ATOM 206 C VAL A 15 6.829 8.941 0.355 1.00 0.00 C ATOM 207 O VAL A 15 7.018 10.156 0.337 1.00 0.00 O ATOM 208 CB VAL A 15 8.956 7.586 0.403 1.00 0.00 C ATOM 209 CG1 VAL A 15 9.728 8.792 -0.106 1.00 0.00 C ATOM 210 CG2 VAL A 15 9.867 6.705 1.244 1.00 0.00 C ATOM 0 H VAL A 15 7.281 5.969 1.322 1.00 0.00 H new ATOM 0 HA VAL A 15 8.045 8.567 2.091 1.00 0.00 H new ATOM 0 HB VAL A 15 8.607 7.012 -0.455 1.00 0.00 H new ATOM 0 HG11 VAL A 15 10.599 8.456 -0.669 1.00 0.00 H new ATOM 0 HG12 VAL A 15 9.085 9.389 -0.753 1.00 0.00 H new ATOM 0 HG13 VAL A 15 10.055 9.398 0.739 1.00 0.00 H new ATOM 0 HG21 VAL A 15 10.736 6.413 0.655 1.00 0.00 H new ATOM 0 HG22 VAL A 15 10.195 7.257 2.125 1.00 0.00 H new ATOM 0 HG23 VAL A 15 9.324 5.813 1.556 1.00 0.00 H new ATOM 220 N CYS A 16 5.853 8.354 -0.335 1.00 0.00 N ATOM 221 CA CYS A 16 4.910 9.116 -1.154 1.00 0.00 C ATOM 222 C CYS A 16 4.125 10.109 -0.300 1.00 0.00 C ATOM 223 O CYS A 16 3.791 11.209 -0.747 1.00 0.00 O ATOM 224 CB CYS A 16 3.937 8.159 -1.847 1.00 0.00 C ATOM 225 SG CYS A 16 2.668 8.974 -2.868 1.00 0.00 S ATOM 0 H CYS A 16 5.693 7.347 -0.343 1.00 0.00 H new ATOM 0 HA CYS A 16 5.477 9.672 -1.901 1.00 0.00 H new ATOM 0 HB2 CYS A 16 4.507 7.476 -2.476 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.440 7.554 -1.088 1.00 0.00 H new ATOM 230 N ARG A 17 3.857 9.728 0.943 1.00 0.00 N ATOM 231 CA ARG A 17 3.065 10.560 1.839 1.00 0.00 C ATOM 232 C ARG A 17 3.946 11.533 2.609 1.00 0.00 C ATOM 233 O ARG A 17 3.441 12.388 3.336 1.00 0.00 O ATOM 234 CB ARG A 17 2.274 9.700 2.832 1.00 0.00 C ATOM 235 CG ARG A 17 1.102 8.941 2.224 1.00 0.00 C ATOM 236 CD ARG A 17 0.332 8.175 3.295 1.00 0.00 C ATOM 237 NE ARG A 17 -0.076 9.047 4.410 1.00 0.00 N ATOM 238 CZ ARG A 17 -0.889 8.678 5.404 1.00 0.00 C ATOM 239 NH1 ARG A 17 -1.421 7.464 5.429 1.00 0.00 N ATOM 240 NH2 ARG A 17 -1.160 9.533 6.383 1.00 0.00 N ATOM 0 H ARG A 17 4.176 8.850 1.352 1.00 0.00 H new ATOM 0 HA ARG A 17 2.368 11.126 1.221 1.00 0.00 H new ATOM 0 HB2 ARG A 17 2.954 8.983 3.293 1.00 0.00 H new ATOM 0 HB3 ARG A 17 1.899 10.342 3.629 1.00 0.00 H new ATOM 0 HG2 ARG A 17 0.434 9.640 1.720 1.00 0.00 H new ATOM 0 HG3 ARG A 17 1.467 8.247 1.467 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -0.552 7.718 2.850 1.00 0.00 H new ATOM 0 HD3 ARG A 17 0.952 7.364 3.677 1.00 0.00 H new ATOM 0 HE ARG A 17 0.288 10.000 4.424 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -1.211 6.800 4.684 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -2.040 7.194 6.193 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -0.748 10.466 6.374 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -1.780 9.257 7.144 1.00 0.00 H new ATOM 254 N LEU A 18 5.258 11.398 2.449 1.00 0.00 N ATOM 255 CA LEU A 18 6.209 12.226 3.187 1.00 0.00 C ATOM 256 C LEU A 18 6.113 13.707 2.780 1.00 0.00 C ATOM 257 O LEU A 18 6.010 14.570 3.649 1.00 0.00 O ATOM 258 CB LEU A 18 7.645 11.702 3.016 1.00 0.00 C ATOM 259 CG LEU A 18 8.709 12.413 3.859 1.00 0.00 C ATOM 260 CD1 LEU A 18 8.420 12.260 5.346 1.00 0.00 C ATOM 261 CD2 LEU A 18 10.089 11.870 3.540 1.00 0.00 C ATOM 0 H LEU A 18 5.688 10.724 1.816 1.00 0.00 H new ATOM 0 HA LEU A 18 5.945 12.160 4.242 1.00 0.00 H new ATOM 0 HB2 LEU A 18 7.658 10.641 3.264 1.00 0.00 H new ATOM 0 HB3 LEU A 18 7.922 11.787 1.965 1.00 0.00 H new ATOM 0 HG LEU A 18 8.680 13.474 3.610 1.00 0.00 H new ATOM 0 HD11 LEU A 18 9.190 12.774 5.921 1.00 0.00 H new ATOM 0 HD12 LEU A 18 7.447 12.694 5.574 1.00 0.00 H new ATOM 0 HD13 LEU A 18 8.416 11.202 5.609 1.00 0.00 H new ATOM 0 HD21 LEU A 18 10.832 12.386 4.148 1.00 0.00 H new ATOM 0 HD22 LEU A 18 10.119 10.803 3.758 1.00 0.00 H new ATOM 0 HD23 LEU A 18 10.308 12.031 2.484 1.00 0.00 H new ATOM 273 N PRO A 19 6.142 14.042 1.470 1.00 0.00 N ATOM 274 CA PRO A 19 6.023 15.435 1.029 1.00 0.00 C ATOM 275 C PRO A 19 4.609 15.970 1.220 1.00 0.00 C ATOM 276 O PRO A 19 4.409 17.154 1.480 1.00 0.00 O ATOM 277 CB PRO A 19 6.380 15.394 -0.462 1.00 0.00 C ATOM 278 CG PRO A 19 6.929 14.029 -0.709 1.00 0.00 C ATOM 279 CD PRO A 19 6.305 13.138 0.321 1.00 0.00 C ATOM 0 HA PRO A 19 6.671 16.095 1.605 1.00 0.00 H new ATOM 0 HB2 PRO A 19 5.502 15.580 -1.080 1.00 0.00 H new ATOM 0 HB3 PRO A 19 7.113 16.162 -0.710 1.00 0.00 H new ATOM 0 HG2 PRO A 19 6.688 13.689 -1.716 1.00 0.00 H new ATOM 0 HG3 PRO A 19 8.016 14.024 -0.622 1.00 0.00 H new ATOM 0 HD2 PRO A 19 5.350 12.735 -0.016 1.00 0.00 H new ATOM 0 HD3 PRO A 19 6.943 12.288 0.561 1.00 0.00 H new ATOM 287 N GLY A 20 3.631 15.085 1.093 1.00 0.00 N ATOM 288 CA GLY A 20 2.250 15.480 1.257 1.00 0.00 C ATOM 289 C GLY A 20 1.384 15.036 0.099 1.00 0.00 C ATOM 290 O GLY A 20 0.987 15.845 -0.738 1.00 0.00 O ATOM 0 H GLY A 20 3.771 14.098 0.879 1.00 0.00 H new ATOM 0 HA2 GLY A 20 1.861 15.056 2.182 1.00 0.00 H new ATOM 0 HA3 GLY A 20 2.194 16.564 1.355 1.00 0.00 H new ATOM 294 N THR A 21 1.107 13.746 0.042 1.00 0.00 N ATOM 295 CA THR A 21 0.247 13.184 -0.984 1.00 0.00 C ATOM 296 C THR A 21 -0.740 12.199 -0.341 1.00 0.00 C ATOM 297 O THR A 21 -0.356 11.431 0.544 1.00 0.00 O ATOM 298 CB THR A 21 1.092 12.482 -2.073 1.00 0.00 C ATOM 299 OG1 THR A 21 2.082 13.394 -2.573 1.00 0.00 O ATOM 300 CG2 THR A 21 0.230 11.997 -3.228 1.00 0.00 C ATOM 0 H THR A 21 1.471 13.060 0.703 1.00 0.00 H new ATOM 0 HA THR A 21 -0.315 13.987 -1.462 1.00 0.00 H new ATOM 0 HB THR A 21 1.569 11.614 -1.618 1.00 0.00 H new ATOM 0 HG1 THR A 21 2.618 12.949 -3.262 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.860 11.510 -3.972 1.00 0.00 H new ATOM 0 HG22 THR A 21 -0.509 11.287 -2.857 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.279 12.846 -3.684 1.00 0.00 H new ATOM 308 N PRO A 22 -2.032 12.254 -0.736 1.00 0.00 N ATOM 309 CA PRO A 22 -3.080 11.371 -0.200 1.00 0.00 C ATOM 310 C PRO A 22 -2.704 9.889 -0.266 1.00 0.00 C ATOM 311 O PRO A 22 -2.131 9.423 -1.254 1.00 0.00 O ATOM 312 CB PRO A 22 -4.284 11.656 -1.101 1.00 0.00 C ATOM 313 CG PRO A 22 -4.063 13.042 -1.596 1.00 0.00 C ATOM 314 CD PRO A 22 -2.573 13.204 -1.727 1.00 0.00 C ATOM 0 HA PRO A 22 -3.262 11.564 0.857 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -4.339 10.945 -1.925 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -5.220 11.577 -0.548 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -4.558 13.197 -2.555 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.475 13.774 -0.902 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -2.231 12.970 -2.735 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -2.261 14.226 -1.514 1.00 0.00 H new ATOM 322 N GLU A 23 -3.058 9.154 0.784 1.00 0.00 N ATOM 323 CA GLU A 23 -2.694 7.749 0.908 1.00 0.00 C ATOM 324 C GLU A 23 -3.334 6.912 -0.191 1.00 0.00 C ATOM 325 O GLU A 23 -2.682 6.046 -0.777 1.00 0.00 O ATOM 326 CB GLU A 23 -3.068 7.195 2.295 1.00 0.00 C ATOM 327 CG GLU A 23 -4.154 7.972 3.040 1.00 0.00 C ATOM 328 CD GLU A 23 -5.492 7.985 2.328 1.00 0.00 C ATOM 329 OE1 GLU A 23 -5.700 8.872 1.474 1.00 0.00 O ATOM 330 OE2 GLU A 23 -6.331 7.113 2.619 1.00 0.00 O ATOM 0 H GLU A 23 -3.602 9.514 1.568 1.00 0.00 H new ATOM 0 HA GLU A 23 -1.612 7.684 0.797 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -3.399 6.163 2.178 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -2.171 7.174 2.913 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -4.284 7.537 4.031 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -3.819 8.999 3.184 1.00 0.00 H new ATOM 337 N ALA A 24 -4.599 7.189 -0.480 1.00 0.00 N ATOM 338 CA ALA A 24 -5.322 6.478 -1.521 1.00 0.00 C ATOM 339 C ALA A 24 -4.657 6.695 -2.871 1.00 0.00 C ATOM 340 O ALA A 24 -4.480 5.761 -3.652 1.00 0.00 O ATOM 341 CB ALA A 24 -6.771 6.938 -1.557 1.00 0.00 C ATOM 0 H ALA A 24 -5.146 7.906 -0.004 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.301 5.411 -1.298 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.304 6.399 -2.340 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -7.241 6.737 -0.594 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.808 8.008 -1.762 1.00 0.00 H new ATOM 347 N LEU A 25 -4.270 7.939 -3.121 1.00 0.00 N ATOM 348 CA LEU A 25 -3.591 8.307 -4.349 1.00 0.00 C ATOM 349 C LEU A 25 -2.288 7.517 -4.489 1.00 0.00 C ATOM 350 O LEU A 25 -2.023 6.921 -5.530 1.00 0.00 O ATOM 351 CB LEU A 25 -3.324 9.816 -4.347 1.00 0.00 C ATOM 352 CG LEU A 25 -3.360 10.497 -5.717 1.00 0.00 C ATOM 353 CD1 LEU A 25 -3.255 12.005 -5.564 1.00 0.00 C ATOM 354 CD2 LEU A 25 -2.250 9.990 -6.625 1.00 0.00 C ATOM 0 H LEU A 25 -4.419 8.717 -2.478 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.222 8.064 -5.204 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.061 10.296 -3.703 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.346 9.993 -3.899 1.00 0.00 H new ATOM 0 HG LEU A 25 -4.315 10.248 -6.180 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -3.282 12.473 -6.548 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -4.090 12.369 -4.966 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -2.317 12.256 -5.068 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.308 10.497 -7.588 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.283 10.194 -6.166 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -2.363 8.916 -6.772 1.00 0.00 H new ATOM 366 N CYS A 26 -1.489 7.505 -3.425 1.00 0.00 N ATOM 367 CA CYS A 26 -0.238 6.751 -3.416 1.00 0.00 C ATOM 368 C CYS A 26 -0.480 5.256 -3.620 1.00 0.00 C ATOM 369 O CYS A 26 0.215 4.619 -4.410 1.00 0.00 O ATOM 370 CB CYS A 26 0.511 6.978 -2.103 1.00 0.00 C ATOM 371 SG CYS A 26 0.961 8.717 -1.798 1.00 0.00 S ATOM 0 H CYS A 26 -1.685 8.008 -2.559 1.00 0.00 H new ATOM 0 HA CYS A 26 0.368 7.113 -4.247 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.107 6.623 -1.278 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.418 6.374 -2.105 1.00 0.00 H new ATOM 376 N ALA A 27 -1.478 4.711 -2.921 1.00 0.00 N ATOM 377 CA ALA A 27 -1.758 3.275 -2.951 1.00 0.00 C ATOM 378 C ALA A 27 -2.095 2.792 -4.355 1.00 0.00 C ATOM 379 O ALA A 27 -1.541 1.802 -4.827 1.00 0.00 O ATOM 380 CB ALA A 27 -2.887 2.937 -1.985 1.00 0.00 C ATOM 0 H ALA A 27 -2.109 5.247 -2.324 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.853 2.756 -2.637 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -3.085 1.866 -2.017 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.598 3.222 -0.973 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -3.787 3.481 -2.272 1.00 0.00 H new ATOM 386 N THR A 28 -2.989 3.502 -5.025 1.00 0.00 N ATOM 387 CA THR A 28 -3.406 3.133 -6.369 1.00 0.00 C ATOM 388 C THR A 28 -2.267 3.355 -7.366 1.00 0.00 C ATOM 389 O THR A 28 -2.172 2.670 -8.387 1.00 0.00 O ATOM 390 CB THR A 28 -4.646 3.954 -6.787 1.00 0.00 C ATOM 391 OG1 THR A 28 -5.686 3.776 -5.817 1.00 0.00 O ATOM 392 CG2 THR A 28 -5.162 3.544 -8.160 1.00 0.00 C ATOM 0 H THR A 28 -3.441 4.340 -4.659 1.00 0.00 H new ATOM 0 HA THR A 28 -3.666 2.074 -6.371 1.00 0.00 H new ATOM 0 HB THR A 28 -4.350 5.002 -6.839 1.00 0.00 H new ATOM 0 HG1 THR A 28 -5.497 4.327 -5.029 1.00 0.00 H new ATOM 0 HG21 THR A 28 -6.034 4.146 -8.415 1.00 0.00 H new ATOM 0 HG22 THR A 28 -4.381 3.702 -8.904 1.00 0.00 H new ATOM 0 HG23 THR A 28 -5.440 2.490 -8.144 1.00 0.00 H new ATOM 400 N TYR A 29 -1.386 4.297 -7.050 1.00 0.00 N ATOM 401 CA TYR A 29 -0.291 4.645 -7.941 1.00 0.00 C ATOM 402 C TYR A 29 0.825 3.600 -7.869 1.00 0.00 C ATOM 403 O TYR A 29 1.462 3.298 -8.875 1.00 0.00 O ATOM 404 CB TYR A 29 0.249 6.039 -7.599 1.00 0.00 C ATOM 405 CG TYR A 29 1.127 6.646 -8.673 1.00 0.00 C ATOM 406 CD1 TYR A 29 0.603 6.945 -9.922 1.00 0.00 C ATOM 407 CD2 TYR A 29 2.466 6.940 -8.434 1.00 0.00 C ATOM 408 CE1 TYR A 29 1.383 7.517 -10.905 1.00 0.00 C ATOM 409 CE2 TYR A 29 3.254 7.512 -9.415 1.00 0.00 C ATOM 410 CZ TYR A 29 2.706 7.797 -10.648 1.00 0.00 C ATOM 411 OH TYR A 29 3.482 8.372 -11.626 1.00 0.00 O ATOM 0 H TYR A 29 -1.411 4.833 -6.182 1.00 0.00 H new ATOM 0 HA TYR A 29 -0.671 4.660 -8.963 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -0.592 6.707 -7.413 1.00 0.00 H new ATOM 0 HB3 TYR A 29 0.818 5.978 -6.672 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -0.434 6.726 -10.128 1.00 0.00 H new ATOM 0 HD2 TYR A 29 2.896 6.718 -7.468 1.00 0.00 H new ATOM 0 HE1 TYR A 29 0.958 7.744 -11.872 1.00 0.00 H new ATOM 0 HE2 TYR A 29 4.292 7.734 -9.217 1.00 0.00 H new ATOM 0 HH TYR A 29 4.391 8.506 -11.286 1.00 0.00 H new ATOM 421 N THR A 30 1.058 3.052 -6.681 1.00 0.00 N ATOM 422 CA THR A 30 2.097 2.047 -6.485 1.00 0.00 C ATOM 423 C THR A 30 1.569 0.631 -6.723 1.00 0.00 C ATOM 424 O THR A 30 2.287 -0.232 -7.229 1.00 0.00 O ATOM 425 CB THR A 30 2.687 2.144 -5.061 1.00 0.00 C ATOM 426 OG1 THR A 30 1.626 2.172 -4.097 1.00 0.00 O ATOM 427 CG2 THR A 30 3.545 3.392 -4.907 1.00 0.00 C ATOM 0 H THR A 30 0.539 3.288 -5.836 1.00 0.00 H new ATOM 0 HA THR A 30 2.879 2.248 -7.217 1.00 0.00 H new ATOM 0 HB THR A 30 3.316 1.270 -4.894 1.00 0.00 H new ATOM 0 HG1 THR A 30 1.806 1.515 -3.393 1.00 0.00 H new ATOM 0 HG21 THR A 30 3.947 3.434 -3.895 1.00 0.00 H new ATOM 0 HG22 THR A 30 4.366 3.359 -5.623 1.00 0.00 H new ATOM 0 HG23 THR A 30 2.937 4.277 -5.093 1.00 0.00 H new ATOM 435 N GLY A 31 0.316 0.397 -6.365 1.00 0.00 N ATOM 436 CA GLY A 31 -0.253 -0.926 -6.498 1.00 0.00 C ATOM 437 C GLY A 31 -0.506 -1.575 -5.151 1.00 0.00 C ATOM 438 O GLY A 31 -0.462 -2.798 -5.021 1.00 0.00 O ATOM 0 H GLY A 31 -0.317 1.101 -5.985 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -1.190 -0.863 -7.052 1.00 0.00 H new ATOM 0 HA3 GLY A 31 0.421 -1.553 -7.082 1.00 0.00 H new ATOM 442 N CYS A 32 -0.775 -0.749 -4.148 1.00 0.00 N ATOM 443 CA CYS A 32 -1.050 -1.236 -2.806 1.00 0.00 C ATOM 444 C CYS A 32 -2.556 -1.319 -2.588 1.00 0.00 C ATOM 445 O CYS A 32 -3.304 -0.466 -3.062 1.00 0.00 O ATOM 446 CB CYS A 32 -0.421 -0.311 -1.758 1.00 0.00 C ATOM 447 SG CYS A 32 1.372 -0.029 -1.971 1.00 0.00 S ATOM 0 H CYS A 32 -0.808 0.266 -4.241 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.613 -2.229 -2.698 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.933 0.651 -1.787 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.594 -0.734 -0.768 1.00 0.00 H new ATOM 452 N ILE A 33 -2.998 -2.341 -1.868 1.00 0.00 N ATOM 453 CA ILE A 33 -4.421 -2.561 -1.646 1.00 0.00 C ATOM 454 C ILE A 33 -4.811 -2.237 -0.208 1.00 0.00 C ATOM 455 O ILE A 33 -4.003 -2.368 0.717 1.00 0.00 O ATOM 456 CB ILE A 33 -4.840 -4.017 -1.976 1.00 0.00 C ATOM 457 CG1 ILE A 33 -4.048 -5.020 -1.130 1.00 0.00 C ATOM 458 CG2 ILE A 33 -4.653 -4.305 -3.462 1.00 0.00 C ATOM 459 CD1 ILE A 33 -4.443 -6.465 -1.365 1.00 0.00 C ATOM 0 H ILE A 33 -2.391 -3.032 -1.427 1.00 0.00 H new ATOM 0 HA ILE A 33 -4.948 -1.888 -2.322 1.00 0.00 H new ATOM 0 HB ILE A 33 -5.897 -4.128 -1.733 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -2.986 -4.904 -1.345 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -4.187 -4.782 -0.076 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -4.952 -5.331 -3.674 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -5.268 -3.620 -4.046 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -3.605 -4.170 -3.730 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -3.839 -7.115 -0.731 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -5.497 -6.598 -1.122 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -4.277 -6.722 -2.411 1.00 0.00 H new ATOM 471 N ILE A 34 -6.046 -1.806 -0.028 1.00 0.00 N ATOM 472 CA ILE A 34 -6.567 -1.497 1.291 1.00 0.00 C ATOM 473 C ILE A 34 -7.787 -2.357 1.586 1.00 0.00 C ATOM 474 O ILE A 34 -8.837 -2.218 0.959 1.00 0.00 O ATOM 475 CB ILE A 34 -6.927 -0.001 1.432 1.00 0.00 C ATOM 476 CG1 ILE A 34 -5.697 0.873 1.152 1.00 0.00 C ATOM 477 CG2 ILE A 34 -7.479 0.275 2.826 1.00 0.00 C ATOM 478 CD1 ILE A 34 -5.997 2.358 1.159 1.00 0.00 C ATOM 0 H ILE A 34 -6.712 -1.661 -0.786 1.00 0.00 H new ATOM 0 HA ILE A 34 -5.782 -1.718 2.015 1.00 0.00 H new ATOM 0 HB ILE A 34 -7.695 0.248 0.700 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.933 0.661 1.900 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -5.279 0.599 0.183 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -7.730 1.332 2.915 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -8.374 -0.325 2.988 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -6.728 0.016 3.573 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -5.083 2.915 0.954 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -6.738 2.583 0.392 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -6.386 2.646 2.136 1.00 0.00 H new ATOM 490 N ILE A 35 -7.629 -3.255 2.537 1.00 0.00 N ATOM 491 CA ILE A 35 -8.686 -4.176 2.912 1.00 0.00 C ATOM 492 C ILE A 35 -9.240 -3.825 4.287 1.00 0.00 C ATOM 493 O ILE A 35 -8.488 -3.637 5.241 1.00 0.00 O ATOM 494 CB ILE A 35 -8.188 -5.645 2.878 1.00 0.00 C ATOM 495 CG1 ILE A 35 -9.177 -6.589 3.559 1.00 0.00 C ATOM 496 CG2 ILE A 35 -6.810 -5.775 3.512 1.00 0.00 C ATOM 497 CD1 ILE A 35 -8.899 -8.047 3.282 1.00 0.00 C ATOM 0 H ILE A 35 -6.767 -3.368 3.071 1.00 0.00 H new ATOM 0 HA ILE A 35 -9.490 -4.080 2.182 1.00 0.00 H new ATOM 0 HB ILE A 35 -8.113 -5.934 1.830 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -9.148 -6.419 4.635 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -10.186 -6.349 3.225 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -6.488 -6.816 3.473 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -6.099 -5.155 2.967 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -6.855 -5.448 4.551 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -9.638 -8.662 3.795 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -8.956 -8.231 2.209 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -7.902 -8.302 3.641 1.00 0.00 H new ATOM 509 N PRO A 36 -10.571 -3.697 4.395 1.00 0.00 N ATOM 510 CA PRO A 36 -11.229 -3.386 5.663 1.00 0.00 C ATOM 511 C PRO A 36 -11.282 -4.596 6.593 1.00 0.00 C ATOM 512 O PRO A 36 -11.632 -4.479 7.767 1.00 0.00 O ATOM 513 CB PRO A 36 -12.635 -2.964 5.235 1.00 0.00 C ATOM 514 CG PRO A 36 -12.879 -3.696 3.959 1.00 0.00 C ATOM 515 CD PRO A 36 -11.538 -3.830 3.285 1.00 0.00 C ATOM 0 HA PRO A 36 -10.699 -2.620 6.229 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -13.375 -3.228 5.991 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -12.698 -1.885 5.091 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -13.318 -4.675 4.150 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -13.580 -3.151 3.326 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -11.438 -4.791 2.780 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -11.390 -3.057 2.531 1.00 0.00 H new ATOM 523 N GLY A 37 -10.925 -5.755 6.055 1.00 0.00 N ATOM 524 CA GLY A 37 -10.927 -6.978 6.835 1.00 0.00 C ATOM 525 C GLY A 37 -9.581 -7.255 7.470 1.00 0.00 C ATOM 526 O GLY A 37 -8.540 -6.990 6.871 1.00 0.00 O ATOM 0 H GLY A 37 -10.632 -5.870 5.085 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -11.687 -6.909 7.614 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -11.203 -7.815 6.194 1.00 0.00 H new ATOM 530 N ALA A 38 -9.597 -7.811 8.673 1.00 0.00 N ATOM 531 CA ALA A 38 -8.370 -8.055 9.427 1.00 0.00 C ATOM 532 C ALA A 38 -7.689 -9.355 8.990 1.00 0.00 C ATOM 533 O ALA A 38 -7.391 -10.225 9.811 1.00 0.00 O ATOM 534 CB ALA A 38 -8.670 -8.092 10.915 1.00 0.00 C ATOM 0 H ALA A 38 -10.449 -8.104 9.152 1.00 0.00 H new ATOM 0 HA ALA A 38 -7.682 -7.235 9.220 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -7.748 -8.275 11.468 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -9.095 -7.137 11.224 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -9.382 -8.891 11.123 1.00 0.00 H new ATOM 540 N THR A 39 -7.452 -9.482 7.698 1.00 0.00 N ATOM 541 CA THR A 39 -6.782 -10.649 7.147 1.00 0.00 C ATOM 542 C THR A 39 -6.104 -10.275 5.835 1.00 0.00 C ATOM 543 O THR A 39 -6.746 -9.745 4.931 1.00 0.00 O ATOM 544 CB THR A 39 -7.771 -11.811 6.898 1.00 0.00 C ATOM 545 OG1 THR A 39 -8.539 -12.072 8.081 1.00 0.00 O ATOM 546 CG2 THR A 39 -7.033 -13.081 6.487 1.00 0.00 C ATOM 0 H THR A 39 -7.716 -8.784 7.003 1.00 0.00 H new ATOM 0 HA THR A 39 -6.042 -10.984 7.874 1.00 0.00 H new ATOM 0 HB THR A 39 -8.436 -11.513 6.088 1.00 0.00 H new ATOM 0 HG1 THR A 39 -9.163 -12.809 7.910 1.00 0.00 H new ATOM 0 HG21 THR A 39 -7.753 -13.882 6.318 1.00 0.00 H new ATOM 0 HG22 THR A 39 -6.474 -12.896 5.570 1.00 0.00 H new ATOM 0 HG23 THR A 39 -6.344 -13.374 7.279 1.00 0.00 H new ATOM 554 N CYS A 40 -4.814 -10.538 5.736 1.00 0.00 N ATOM 555 CA CYS A 40 -4.054 -10.163 4.558 1.00 0.00 C ATOM 556 C CYS A 40 -3.452 -11.400 3.894 1.00 0.00 C ATOM 557 O CYS A 40 -2.960 -12.301 4.573 1.00 0.00 O ATOM 558 CB CYS A 40 -2.959 -9.166 4.948 1.00 0.00 C ATOM 559 SG CYS A 40 -2.023 -8.477 3.546 1.00 0.00 S ATOM 0 H CYS A 40 -4.270 -11.010 6.458 1.00 0.00 H new ATOM 0 HA CYS A 40 -4.721 -9.688 3.838 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -3.415 -8.345 5.502 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -2.262 -9.659 5.625 1.00 0.00 H new ATOM 564 N PRO A 41 -3.520 -11.472 2.554 1.00 0.00 N ATOM 565 CA PRO A 41 -2.950 -12.583 1.781 1.00 0.00 C ATOM 566 C PRO A 41 -1.441 -12.696 1.972 1.00 0.00 C ATOM 567 O PRO A 41 -0.765 -11.698 2.217 1.00 0.00 O ATOM 568 CB PRO A 41 -3.283 -12.232 0.326 1.00 0.00 C ATOM 569 CG PRO A 41 -4.383 -11.231 0.408 1.00 0.00 C ATOM 570 CD PRO A 41 -4.162 -10.476 1.683 1.00 0.00 C ATOM 0 HA PRO A 41 -3.355 -13.545 2.095 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -2.414 -11.821 -0.189 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -3.595 -13.116 -0.231 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -4.364 -10.560 -0.451 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -5.357 -11.721 0.409 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -3.526 -9.604 1.530 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -5.100 -10.116 2.106 1.00 0.00 H new ATOM 578 N GLY A 42 -0.918 -13.911 1.857 1.00 0.00 N ATOM 579 CA GLY A 42 0.500 -14.132 2.067 1.00 0.00 C ATOM 580 C GLY A 42 1.352 -13.549 0.958 1.00 0.00 C ATOM 581 O GLY A 42 2.493 -13.142 1.183 1.00 0.00 O ATOM 0 H GLY A 42 -1.451 -14.748 1.622 1.00 0.00 H new ATOM 0 HA2 GLY A 42 0.796 -13.689 3.018 1.00 0.00 H new ATOM 0 HA3 GLY A 42 0.690 -15.203 2.141 1.00 0.00 H new ATOM 585 N ASP A 43 0.791 -13.497 -0.238 1.00 0.00 N ATOM 586 CA ASP A 43 1.492 -12.963 -1.398 1.00 0.00 C ATOM 587 C ASP A 43 1.370 -11.441 -1.450 1.00 0.00 C ATOM 588 O ASP A 43 2.057 -10.776 -2.226 1.00 0.00 O ATOM 589 CB ASP A 43 0.938 -13.582 -2.684 1.00 0.00 C ATOM 590 CG ASP A 43 -0.560 -13.384 -2.836 1.00 0.00 C ATOM 591 OD1 ASP A 43 -1.313 -13.767 -1.909 1.00 0.00 O ATOM 592 OD2 ASP A 43 -0.984 -12.853 -3.878 1.00 0.00 O ATOM 0 H ASP A 43 -0.156 -13.821 -0.434 1.00 0.00 H new ATOM 0 HA ASP A 43 2.547 -13.221 -1.309 1.00 0.00 H new ATOM 0 HB2 ASP A 43 1.447 -13.142 -3.542 1.00 0.00 H new ATOM 0 HB3 ASP A 43 1.161 -14.649 -2.694 1.00 0.00 H new ATOM 597 N TYR A 44 0.497 -10.905 -0.609 1.00 0.00 N ATOM 598 CA TYR A 44 0.313 -9.463 -0.491 1.00 0.00 C ATOM 599 C TYR A 44 0.761 -8.975 0.880 1.00 0.00 C ATOM 600 O TYR A 44 0.465 -7.848 1.274 1.00 0.00 O ATOM 601 CB TYR A 44 -1.155 -9.081 -0.713 1.00 0.00 C ATOM 602 CG TYR A 44 -1.574 -9.076 -2.163 1.00 0.00 C ATOM 603 CD1 TYR A 44 -1.281 -7.991 -2.978 1.00 0.00 C ATOM 604 CD2 TYR A 44 -2.268 -10.143 -2.715 1.00 0.00 C ATOM 605 CE1 TYR A 44 -1.662 -7.972 -4.302 1.00 0.00 C ATOM 606 CE2 TYR A 44 -2.653 -10.132 -4.041 1.00 0.00 C ATOM 607 CZ TYR A 44 -2.349 -9.042 -4.828 1.00 0.00 C ATOM 608 OH TYR A 44 -2.728 -9.019 -6.151 1.00 0.00 O ATOM 0 H TYR A 44 -0.102 -11.453 0.009 1.00 0.00 H new ATOM 0 HA TYR A 44 0.924 -8.987 -1.258 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -1.788 -9.778 -0.165 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -1.330 -8.091 -0.291 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -0.745 -7.148 -2.567 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -2.511 -10.995 -2.098 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -1.423 -7.122 -4.924 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -3.189 -10.972 -4.459 1.00 0.00 H new ATOM 0 HH TYR A 44 -3.203 -9.848 -6.370 1.00 0.00 H new ATOM 618 N ALA A 45 1.488 -9.823 1.597 1.00 0.00 N ATOM 619 CA ALA A 45 1.882 -9.505 2.960 1.00 0.00 C ATOM 620 C ALA A 45 3.083 -8.573 2.994 1.00 0.00 C ATOM 621 O ALA A 45 4.225 -9.019 3.098 1.00 0.00 O ATOM 622 CB ALA A 45 2.180 -10.779 3.739 1.00 0.00 C ATOM 0 H ALA A 45 1.814 -10.729 1.259 1.00 0.00 H new ATOM 0 HA ALA A 45 1.047 -8.988 3.432 1.00 0.00 H new ATOM 0 HB1 ALA A 45 2.473 -10.523 4.757 1.00 0.00 H new ATOM 0 HB2 ALA A 45 1.289 -11.406 3.765 1.00 0.00 H new ATOM 0 HB3 ALA A 45 2.991 -11.321 3.253 1.00 0.00 H new ATOM 628 N ASN A 46 2.795 -7.281 2.897 1.00 0.00 N ATOM 629 CA ASN A 46 3.780 -6.215 3.043 1.00 0.00 C ATOM 630 C ASN A 46 3.085 -4.890 2.746 1.00 0.00 C ATOM 631 O ASN A 46 3.706 -3.985 2.154 1.00 0.00 O ATOM 632 CB ASN A 46 4.975 -6.398 2.108 1.00 0.00 C ATOM 633 CG ASN A 46 6.216 -5.703 2.638 1.00 0.00 C ATOM 634 OD1 ASN A 46 7.037 -6.307 3.333 1.00 0.00 O ATOM 635 ND2 ASN A 46 6.340 -4.424 2.343 1.00 0.00 N ATOM 636 OXT ASN A 46 1.895 -4.773 3.096 1.00 0.00 O ATOM 0 H ASN A 46 1.853 -6.938 2.711 1.00 0.00 H new ATOM 0 HA ASN A 46 4.171 -6.235 4.060 1.00 0.00 H new ATOM 0 HB2 ASN A 46 5.179 -7.461 1.983 1.00 0.00 H new ATOM 0 HB3 ASN A 46 4.730 -6.002 1.122 1.00 0.00 H new ATOM 0 HD21 ASN A 46 7.139 -3.895 2.693 1.00 0.00 H new ATOM 0 HD22 ASN A 46 5.637 -3.964 1.765 1.00 0.00 H new TER 643 ASN A 46