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+ 179:sc= -0.313 (180deg=-0.314) USER MOD Single : A 1 THR OG1 : rot 65:sc= 1.25 USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 72:sc= 0.183 USER MOD Single : A 12 ASN : amide:sc= 1.17 K(o=1.2,f=-0.016) USER MOD Single : A 14 ASN : amide:sc= 1.21 K(o=1.2,f=-0.051) USER MOD Single : A 21 THR OG1 : rot 131:sc= 1.24 USER MOD Single : A 28 THR OG1 : rot 74:sc= 1.22 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 97:sc= 1.26 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 ASN : amide:sc= -0.203 K(o=-0.2,f=-1.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -4.395 -2.579 7.217 1.00 0.00 N ATOM 2 CA THR A 1 -5.484 -2.385 6.237 1.00 0.00 C ATOM 3 C THR A 1 -4.923 -2.231 4.825 1.00 0.00 C ATOM 4 O THR A 1 -5.534 -2.681 3.857 1.00 0.00 O ATOM 5 CB THR A 1 -6.362 -1.162 6.601 1.00 0.00 C ATOM 6 OG1 THR A 1 -7.364 -0.943 5.602 1.00 0.00 O ATOM 7 CG2 THR A 1 -5.531 0.100 6.771 1.00 0.00 C ATOM 0 H1 THR A 1 -4.798 -2.664 8.172 1.00 0.00 H new ATOM 0 H2 THR A 1 -3.869 -3.446 6.985 1.00 0.00 H new ATOM 0 H3 THR A 1 -3.750 -1.764 7.185 1.00 0.00 H new ATOM 0 HA THR A 1 -6.114 -3.274 6.268 1.00 0.00 H new ATOM 0 HB THR A 1 -6.842 -1.386 7.554 1.00 0.00 H new ATOM 0 HG1 THR A 1 -7.980 -1.705 5.584 1.00 0.00 H new ATOM 0 HG21 THR A 1 -6.184 0.934 7.026 1.00 0.00 H new ATOM 0 HG22 THR A 1 -4.804 -0.048 7.569 1.00 0.00 H new ATOM 0 HG23 THR A 1 -5.008 0.320 5.840 1.00 0.00 H new ATOM 17 N THR A 2 -3.758 -1.616 4.709 1.00 0.00 N ATOM 18 CA THR A 2 -3.128 -1.433 3.415 1.00 0.00 C ATOM 19 C THR A 2 -2.168 -2.584 3.120 1.00 0.00 C ATOM 20 O THR A 2 -1.269 -2.872 3.907 1.00 0.00 O ATOM 21 CB THR A 2 -2.354 -0.109 3.368 1.00 0.00 C ATOM 22 OG1 THR A 2 -3.171 0.952 3.890 1.00 0.00 O ATOM 23 CG2 THR A 2 -1.925 0.215 1.946 1.00 0.00 C ATOM 0 H THR A 2 -3.231 -1.236 5.495 1.00 0.00 H new ATOM 0 HA THR A 2 -3.916 -1.414 2.662 1.00 0.00 H new ATOM 0 HB THR A 2 -1.459 -0.209 3.981 1.00 0.00 H new ATOM 0 HG1 THR A 2 -2.672 1.795 3.859 1.00 0.00 H new ATOM 0 HG21 THR A 2 -1.378 1.158 1.937 1.00 0.00 H new ATOM 0 HG22 THR A 2 -1.283 -0.581 1.569 1.00 0.00 H new ATOM 0 HG23 THR A 2 -2.807 0.301 1.311 1.00 0.00 H new ATOM 31 N CYS A 3 -2.378 -3.243 1.998 1.00 0.00 N ATOM 32 CA CYS A 3 -1.528 -4.348 1.586 1.00 0.00 C ATOM 33 C CYS A 3 -0.835 -4.009 0.270 1.00 0.00 C ATOM 34 O CYS A 3 -1.478 -3.961 -0.783 1.00 0.00 O ATOM 35 CB CYS A 3 -2.367 -5.618 1.425 1.00 0.00 C ATOM 36 SG CYS A 3 -3.287 -6.107 2.928 1.00 0.00 S ATOM 0 H CYS A 3 -3.136 -3.032 1.349 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.770 -4.518 2.351 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.076 -5.470 0.611 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.711 -6.438 1.131 1.00 0.00 H new ATOM 41 N CYS A 4 0.462 -3.743 0.325 1.00 0.00 N ATOM 42 CA CYS A 4 1.220 -3.418 -0.877 1.00 0.00 C ATOM 43 C CYS A 4 1.888 -4.660 -1.463 1.00 0.00 C ATOM 44 O CYS A 4 1.950 -5.709 -0.815 1.00 0.00 O ATOM 45 CB CYS A 4 2.274 -2.340 -0.577 1.00 0.00 C ATOM 46 SG CYS A 4 1.578 -0.699 -0.200 1.00 0.00 S ATOM 0 H CYS A 4 1.011 -3.745 1.185 1.00 0.00 H new ATOM 0 HA CYS A 4 0.519 -3.029 -1.616 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.882 -2.667 0.267 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.941 -2.251 -1.435 1.00 0.00 H new ATOM 51 N PRO A 5 2.342 -4.569 -2.729 1.00 0.00 N ATOM 52 CA PRO A 5 3.159 -5.611 -3.358 1.00 0.00 C ATOM 53 C PRO A 5 4.545 -5.715 -2.714 1.00 0.00 C ATOM 54 O PRO A 5 4.714 -5.365 -1.550 1.00 0.00 O ATOM 55 CB PRO A 5 3.267 -5.156 -4.821 1.00 0.00 C ATOM 56 CG PRO A 5 2.975 -3.698 -4.810 1.00 0.00 C ATOM 57 CD PRO A 5 2.051 -3.459 -3.653 1.00 0.00 C ATOM 0 HA PRO A 5 2.718 -6.602 -3.249 1.00 0.00 H new ATOM 0 HB2 PRO A 5 4.262 -5.353 -5.220 1.00 0.00 H new ATOM 0 HB3 PRO A 5 2.558 -5.693 -5.452 1.00 0.00 H new ATOM 0 HG2 PRO A 5 3.892 -3.119 -4.700 1.00 0.00 H new ATOM 0 HG3 PRO A 5 2.512 -3.388 -5.747 1.00 0.00 H new ATOM 0 HD2 PRO A 5 2.238 -2.492 -3.186 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.007 -3.465 -3.968 1.00 0.00 H new ATOM 65 N SER A 6 5.522 -6.203 -3.481 1.00 0.00 N ATOM 66 CA SER A 6 6.886 -6.417 -2.990 1.00 0.00 C ATOM 67 C SER A 6 7.411 -5.225 -2.167 1.00 0.00 C ATOM 68 O SER A 6 6.976 -4.082 -2.342 1.00 0.00 O ATOM 69 CB SER A 6 7.819 -6.710 -4.171 1.00 0.00 C ATOM 70 OG SER A 6 9.077 -7.184 -3.729 1.00 0.00 O ATOM 0 H SER A 6 5.391 -6.461 -4.459 1.00 0.00 H new ATOM 0 HA SER A 6 6.864 -7.275 -2.318 1.00 0.00 H new ATOM 0 HB2 SER A 6 7.359 -7.450 -4.825 1.00 0.00 H new ATOM 0 HB3 SER A 6 7.957 -5.804 -4.762 1.00 0.00 H new ATOM 0 HG SER A 6 9.650 -7.364 -4.504 1.00 0.00 H new ATOM 76 N ILE A 7 8.360 -5.524 -1.281 1.00 0.00 N ATOM 77 CA ILE A 7 8.879 -4.573 -0.289 1.00 0.00 C ATOM 78 C ILE A 7 9.270 -3.226 -0.905 1.00 0.00 C ATOM 79 O ILE A 7 9.048 -2.175 -0.303 1.00 0.00 O ATOM 80 CB ILE A 7 10.118 -5.161 0.424 1.00 0.00 C ATOM 81 CG1 ILE A 7 9.802 -6.555 0.981 1.00 0.00 C ATOM 82 CG2 ILE A 7 10.588 -4.226 1.531 1.00 0.00 C ATOM 83 CD1 ILE A 7 10.997 -7.260 1.594 1.00 0.00 C ATOM 0 H ILE A 7 8.798 -6.444 -1.228 1.00 0.00 H new ATOM 0 HA ILE A 7 8.069 -4.402 0.420 1.00 0.00 H new ATOM 0 HB ILE A 7 10.925 -5.260 -0.302 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.020 -6.465 1.735 1.00 0.00 H new ATOM 0 HG13 ILE A 7 9.401 -7.173 0.178 1.00 0.00 H new ATOM 0 HG21 ILE A 7 11.461 -4.655 2.023 1.00 0.00 H new ATOM 0 HG22 ILE A 7 10.851 -3.259 1.103 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.789 -4.095 2.260 1.00 0.00 H new ATOM 0 HD11 ILE A 7 10.691 -8.238 1.965 1.00 0.00 H new ATOM 0 HD12 ILE A 7 11.773 -7.384 0.839 1.00 0.00 H new ATOM 0 HD13 ILE A 7 11.386 -6.665 2.420 1.00 0.00 H new ATOM 95 N VAL A 8 9.843 -3.259 -2.102 1.00 0.00 N ATOM 96 CA VAL A 8 10.295 -2.039 -2.759 1.00 0.00 C ATOM 97 C VAL A 8 9.121 -1.083 -2.967 1.00 0.00 C ATOM 98 O VAL A 8 9.202 0.107 -2.652 1.00 0.00 O ATOM 99 CB VAL A 8 10.968 -2.344 -4.114 1.00 0.00 C ATOM 100 CG1 VAL A 8 11.470 -1.065 -4.767 1.00 0.00 C ATOM 101 CG2 VAL A 8 12.106 -3.338 -3.936 1.00 0.00 C ATOM 0 H VAL A 8 10.005 -4.113 -2.635 1.00 0.00 H new ATOM 0 HA VAL A 8 11.034 -1.568 -2.111 1.00 0.00 H new ATOM 0 HB VAL A 8 10.222 -2.791 -4.771 1.00 0.00 H new ATOM 0 HG11 VAL A 8 11.941 -1.304 -5.721 1.00 0.00 H new ATOM 0 HG12 VAL A 8 10.632 -0.389 -4.935 1.00 0.00 H new ATOM 0 HG13 VAL A 8 12.198 -0.584 -4.113 1.00 0.00 H new ATOM 0 HG21 VAL A 8 12.567 -3.540 -4.903 1.00 0.00 H new ATOM 0 HG22 VAL A 8 12.851 -2.921 -3.258 1.00 0.00 H new ATOM 0 HG23 VAL A 8 11.716 -4.267 -3.519 1.00 0.00 H new ATOM 111 N ALA A 9 8.023 -1.621 -3.473 1.00 0.00 N ATOM 112 CA ALA A 9 6.807 -0.851 -3.657 1.00 0.00 C ATOM 113 C ALA A 9 6.234 -0.420 -2.309 1.00 0.00 C ATOM 114 O ALA A 9 5.680 0.674 -2.181 1.00 0.00 O ATOM 115 CB ALA A 9 5.791 -1.668 -4.434 1.00 0.00 C ATOM 0 H ALA A 9 7.951 -2.596 -3.765 1.00 0.00 H new ATOM 0 HA ALA A 9 7.043 0.048 -4.226 1.00 0.00 H new ATOM 0 HB1 ALA A 9 4.881 -1.084 -4.568 1.00 0.00 H new ATOM 0 HB2 ALA A 9 6.203 -1.928 -5.409 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.559 -2.580 -3.883 1.00 0.00 H new ATOM 121 N ARG A 10 6.381 -1.281 -1.306 1.00 0.00 N ATOM 122 CA ARG A 10 5.937 -0.960 0.047 1.00 0.00 C ATOM 123 C ARG A 10 6.618 0.314 0.537 1.00 0.00 C ATOM 124 O ARG A 10 5.974 1.211 1.088 1.00 0.00 O ATOM 125 CB ARG A 10 6.255 -2.104 1.010 1.00 0.00 C ATOM 126 CG ARG A 10 5.740 -1.862 2.418 1.00 0.00 C ATOM 127 CD ARG A 10 6.246 -2.913 3.390 1.00 0.00 C ATOM 128 NE ARG A 10 5.522 -2.864 4.658 1.00 0.00 N ATOM 129 CZ ARG A 10 6.067 -3.082 5.853 1.00 0.00 C ATOM 130 NH1 ARG A 10 7.348 -3.423 5.959 1.00 0.00 N ATOM 131 NH2 ARG A 10 5.323 -2.964 6.944 1.00 0.00 N ATOM 0 H ARG A 10 6.803 -2.204 -1.404 1.00 0.00 H new ATOM 0 HA ARG A 10 4.858 -0.810 0.020 1.00 0.00 H new ATOM 0 HB2 ARG A 10 5.820 -3.026 0.625 1.00 0.00 H new ATOM 0 HB3 ARG A 10 7.334 -2.251 1.045 1.00 0.00 H new ATOM 0 HG2 ARG A 10 6.053 -0.874 2.755 1.00 0.00 H new ATOM 0 HG3 ARG A 10 4.650 -1.866 2.412 1.00 0.00 H new ATOM 0 HD2 ARG A 10 6.137 -3.903 2.946 1.00 0.00 H new ATOM 0 HD3 ARG A 10 7.310 -2.760 3.571 1.00 0.00 H new ATOM 0 HE ARG A 10 4.526 -2.647 4.625 1.00 0.00 H new ATOM 0 HH11 ARG A 10 7.921 -3.519 5.121 1.00 0.00 H new ATOM 0 HH12 ARG A 10 7.757 -3.588 6.879 1.00 0.00 H new ATOM 0 HH21 ARG A 10 4.339 -2.708 6.865 1.00 0.00 H new ATOM 0 HH22 ARG A 10 5.735 -3.130 7.862 1.00 0.00 H new ATOM 145 N SER A 11 7.925 0.383 0.332 1.00 0.00 N ATOM 146 CA SER A 11 8.700 1.551 0.711 1.00 0.00 C ATOM 147 C SER A 11 8.240 2.786 -0.066 1.00 0.00 C ATOM 148 O SER A 11 8.111 3.869 0.502 1.00 0.00 O ATOM 149 CB SER A 11 10.186 1.287 0.472 1.00 0.00 C ATOM 150 OG SER A 11 10.601 0.118 1.155 1.00 0.00 O ATOM 0 H SER A 11 8.472 -0.363 -0.098 1.00 0.00 H new ATOM 0 HA SER A 11 8.542 1.746 1.772 1.00 0.00 H new ATOM 0 HB2 SER A 11 10.374 1.177 -0.596 1.00 0.00 H new ATOM 0 HB3 SER A 11 10.772 2.141 0.812 1.00 0.00 H new ATOM 0 HG SER A 11 10.235 -0.671 0.704 1.00 0.00 H new ATOM 156 N ASN A 12 7.964 2.606 -1.355 1.00 0.00 N ATOM 157 CA ASN A 12 7.530 3.708 -2.218 1.00 0.00 C ATOM 158 C ASN A 12 6.224 4.318 -1.723 1.00 0.00 C ATOM 159 O ASN A 12 6.077 5.539 -1.691 1.00 0.00 O ATOM 160 CB ASN A 12 7.371 3.233 -3.665 1.00 0.00 C ATOM 161 CG ASN A 12 8.674 3.289 -4.443 1.00 0.00 C ATOM 162 OD1 ASN A 12 9.004 4.309 -5.047 1.00 0.00 O ATOM 163 ND2 ASN A 12 9.421 2.196 -4.442 1.00 0.00 N ATOM 0 H ASN A 12 8.033 1.705 -1.829 1.00 0.00 H new ATOM 0 HA ASN A 12 8.302 4.477 -2.182 1.00 0.00 H new ATOM 0 HB2 ASN A 12 6.993 2.211 -3.669 1.00 0.00 H new ATOM 0 HB3 ASN A 12 6.626 3.850 -4.167 1.00 0.00 H new ATOM 0 HD21 ASN A 12 10.303 2.181 -4.954 1.00 0.00 H new ATOM 0 HD22 ASN A 12 9.114 1.369 -3.929 1.00 0.00 H new ATOM 170 N PHE A 13 5.286 3.465 -1.331 1.00 0.00 N ATOM 171 CA PHE A 13 4.010 3.922 -0.790 1.00 0.00 C ATOM 172 C PHE A 13 4.217 4.774 0.462 1.00 0.00 C ATOM 173 O PHE A 13 3.656 5.866 0.584 1.00 0.00 O ATOM 174 CB PHE A 13 3.116 2.717 -0.475 1.00 0.00 C ATOM 175 CG PHE A 13 1.847 3.080 0.245 1.00 0.00 C ATOM 176 CD1 PHE A 13 0.814 3.714 -0.426 1.00 0.00 C ATOM 177 CD2 PHE A 13 1.691 2.796 1.593 1.00 0.00 C ATOM 178 CE1 PHE A 13 -0.349 4.058 0.232 1.00 0.00 C ATOM 179 CE2 PHE A 13 0.528 3.137 2.257 1.00 0.00 C ATOM 180 CZ PHE A 13 -0.493 3.770 1.575 1.00 0.00 C ATOM 0 H PHE A 13 5.384 2.451 -1.377 1.00 0.00 H new ATOM 0 HA PHE A 13 3.521 4.543 -1.540 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.863 2.210 -1.406 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.678 2.007 0.132 1.00 0.00 H new ATOM 0 HD1 PHE A 13 0.920 3.942 -1.476 1.00 0.00 H new ATOM 0 HD2 PHE A 13 2.487 2.303 2.130 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -1.146 4.552 -0.303 1.00 0.00 H new ATOM 0 HE2 PHE A 13 0.418 2.909 3.307 1.00 0.00 H new ATOM 0 HZ PHE A 13 -1.403 4.039 2.091 1.00 0.00 H new ATOM 190 N ASN A 14 5.033 4.272 1.378 1.00 0.00 N ATOM 191 CA ASN A 14 5.300 4.963 2.637 1.00 0.00 C ATOM 192 C ASN A 14 5.998 6.302 2.404 1.00 0.00 C ATOM 193 O ASN A 14 5.626 7.314 2.999 1.00 0.00 O ATOM 194 CB ASN A 14 6.143 4.080 3.563 1.00 0.00 C ATOM 195 CG ASN A 14 5.319 3.001 4.252 1.00 0.00 C ATOM 196 OD1 ASN A 14 4.780 3.218 5.335 1.00 0.00 O ATOM 197 ND2 ASN A 14 5.216 1.832 3.635 1.00 0.00 N ATOM 0 H ASN A 14 5.525 3.385 1.274 1.00 0.00 H new ATOM 0 HA ASN A 14 4.341 5.164 3.114 1.00 0.00 H new ATOM 0 HB2 ASN A 14 6.940 3.611 2.986 1.00 0.00 H new ATOM 0 HB3 ASN A 14 6.622 4.704 4.318 1.00 0.00 H new ATOM 0 HD21 ASN A 14 4.676 1.078 4.059 1.00 0.00 H new ATOM 0 HD22 ASN A 14 5.677 1.687 2.737 1.00 0.00 H new ATOM 204 N VAL A 15 7.000 6.306 1.530 1.00 0.00 N ATOM 205 CA VAL A 15 7.747 7.522 1.226 1.00 0.00 C ATOM 206 C VAL A 15 6.869 8.527 0.486 1.00 0.00 C ATOM 207 O VAL A 15 6.943 9.726 0.740 1.00 0.00 O ATOM 208 CB VAL A 15 9.007 7.220 0.379 1.00 0.00 C ATOM 209 CG1 VAL A 15 9.760 8.499 0.032 1.00 0.00 C ATOM 210 CG2 VAL A 15 9.924 6.253 1.111 1.00 0.00 C ATOM 0 H VAL A 15 7.314 5.480 1.020 1.00 0.00 H new ATOM 0 HA VAL A 15 8.063 7.949 2.178 1.00 0.00 H new ATOM 0 HB VAL A 15 8.678 6.757 -0.552 1.00 0.00 H new ATOM 0 HG11 VAL A 15 10.640 8.253 -0.563 1.00 0.00 H new ATOM 0 HG12 VAL A 15 9.109 9.161 -0.539 1.00 0.00 H new ATOM 0 HG13 VAL A 15 10.071 8.999 0.950 1.00 0.00 H new ATOM 0 HG21 VAL A 15 10.804 6.053 0.500 1.00 0.00 H new ATOM 0 HG22 VAL A 15 10.233 6.692 2.060 1.00 0.00 H new ATOM 0 HG23 VAL A 15 9.393 5.320 1.299 1.00 0.00 H new ATOM 220 N CYS A 16 6.029 8.026 -0.412 1.00 0.00 N ATOM 221 CA CYS A 16 5.149 8.877 -1.209 1.00 0.00 C ATOM 222 C CYS A 16 4.236 9.712 -0.318 1.00 0.00 C ATOM 223 O CYS A 16 4.066 10.908 -0.535 1.00 0.00 O ATOM 224 CB CYS A 16 4.306 8.026 -2.164 1.00 0.00 C ATOM 225 SG CYS A 16 3.079 8.967 -3.132 1.00 0.00 S ATOM 0 H CYS A 16 5.938 7.029 -0.608 1.00 0.00 H new ATOM 0 HA CYS A 16 5.776 9.554 -1.790 1.00 0.00 H new ATOM 0 HB2 CYS A 16 4.973 7.507 -2.853 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.786 7.262 -1.587 1.00 0.00 H new ATOM 230 N ARG A 17 3.675 9.080 0.706 1.00 0.00 N ATOM 231 CA ARG A 17 2.690 9.728 1.571 1.00 0.00 C ATOM 232 C ARG A 17 3.364 10.564 2.659 1.00 0.00 C ATOM 233 O ARG A 17 2.712 11.355 3.343 1.00 0.00 O ATOM 234 CB ARG A 17 1.798 8.663 2.208 1.00 0.00 C ATOM 235 CG ARG A 17 0.612 9.219 2.974 1.00 0.00 C ATOM 236 CD ARG A 17 -0.251 8.098 3.518 1.00 0.00 C ATOM 237 NE ARG A 17 -1.387 8.590 4.297 1.00 0.00 N ATOM 238 CZ ARG A 17 -1.712 8.114 5.497 1.00 0.00 C ATOM 239 NH1 ARG A 17 -0.905 7.254 6.103 1.00 0.00 N ATOM 240 NH2 ARG A 17 -2.814 8.525 6.110 1.00 0.00 N ATOM 0 H ARG A 17 3.885 8.115 0.960 1.00 0.00 H new ATOM 0 HA ARG A 17 2.087 10.401 0.961 1.00 0.00 H new ATOM 0 HB2 ARG A 17 1.431 7.998 1.426 1.00 0.00 H new ATOM 0 HB3 ARG A 17 2.401 8.058 2.885 1.00 0.00 H new ATOM 0 HG2 ARG A 17 0.964 9.844 3.795 1.00 0.00 H new ATOM 0 HG3 ARG A 17 0.018 9.857 2.320 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -0.618 7.493 2.689 1.00 0.00 H new ATOM 0 HD3 ARG A 17 0.359 7.446 4.144 1.00 0.00 H new ATOM 0 HE ARG A 17 -1.959 9.336 3.901 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -0.040 6.960 5.650 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -1.149 6.886 7.023 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -3.421 9.212 5.662 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -3.055 8.154 7.029 1.00 0.00 H new ATOM 254 N LEU A 18 4.673 10.400 2.795 1.00 0.00 N ATOM 255 CA LEU A 18 5.434 11.072 3.843 1.00 0.00 C ATOM 256 C LEU A 18 5.329 12.605 3.733 1.00 0.00 C ATOM 257 O LEU A 18 4.998 13.259 4.719 1.00 0.00 O ATOM 258 CB LEU A 18 6.899 10.601 3.807 1.00 0.00 C ATOM 259 CG LEU A 18 7.767 10.970 5.018 1.00 0.00 C ATOM 260 CD1 LEU A 18 8.945 10.016 5.123 1.00 0.00 C ATOM 261 CD2 LEU A 18 8.272 12.405 4.919 1.00 0.00 C ATOM 0 H LEU A 18 5.235 9.803 2.188 1.00 0.00 H new ATOM 0 HA LEU A 18 5.005 10.801 4.807 1.00 0.00 H new ATOM 0 HB2 LEU A 18 6.906 9.516 3.700 1.00 0.00 H new ATOM 0 HB3 LEU A 18 7.368 11.013 2.913 1.00 0.00 H new ATOM 0 HG LEU A 18 7.150 10.887 5.913 1.00 0.00 H new ATOM 0 HD11 LEU A 18 9.556 10.285 5.985 1.00 0.00 H new ATOM 0 HD12 LEU A 18 8.578 8.997 5.242 1.00 0.00 H new ATOM 0 HD13 LEU A 18 9.548 10.081 4.217 1.00 0.00 H new ATOM 0 HD21 LEU A 18 8.884 12.636 5.791 1.00 0.00 H new ATOM 0 HD22 LEU A 18 8.871 12.518 4.015 1.00 0.00 H new ATOM 0 HD23 LEU A 18 7.423 13.088 4.880 1.00 0.00 H new ATOM 273 N PRO A 19 5.586 13.209 2.542 1.00 0.00 N ATOM 274 CA PRO A 19 5.546 14.672 2.377 1.00 0.00 C ATOM 275 C PRO A 19 4.129 15.250 2.334 1.00 0.00 C ATOM 276 O PRO A 19 3.930 16.379 1.883 1.00 0.00 O ATOM 277 CB PRO A 19 6.247 14.895 1.038 1.00 0.00 C ATOM 278 CG PRO A 19 5.993 13.650 0.267 1.00 0.00 C ATOM 279 CD PRO A 19 5.967 12.538 1.278 1.00 0.00 C ATOM 0 HA PRO A 19 6.015 15.174 3.223 1.00 0.00 H new ATOM 0 HB2 PRO A 19 5.848 15.768 0.523 1.00 0.00 H new ATOM 0 HB3 PRO A 19 7.315 15.066 1.174 1.00 0.00 H new ATOM 0 HG2 PRO A 19 5.047 13.710 -0.272 1.00 0.00 H new ATOM 0 HG3 PRO A 19 6.773 13.484 -0.476 1.00 0.00 H new ATOM 0 HD2 PRO A 19 5.248 11.766 1.004 1.00 0.00 H new ATOM 0 HD3 PRO A 19 6.939 12.052 1.362 1.00 0.00 H new ATOM 287 N GLY A 20 3.159 14.486 2.817 1.00 0.00 N ATOM 288 CA GLY A 20 1.791 14.965 2.868 1.00 0.00 C ATOM 289 C GLY A 20 1.029 14.705 1.584 1.00 0.00 C ATOM 290 O GLY A 20 0.269 15.557 1.124 1.00 0.00 O ATOM 0 H GLY A 20 3.295 13.541 3.175 1.00 0.00 H new ATOM 0 HA2 GLY A 20 1.273 14.483 3.697 1.00 0.00 H new ATOM 0 HA3 GLY A 20 1.793 16.035 3.073 1.00 0.00 H new ATOM 294 N THR A 21 1.232 13.532 1.007 1.00 0.00 N ATOM 295 CA THR A 21 0.534 13.147 -0.210 1.00 0.00 C ATOM 296 C THR A 21 -0.622 12.209 0.131 1.00 0.00 C ATOM 297 O THR A 21 -0.459 11.305 0.948 1.00 0.00 O ATOM 298 CB THR A 21 1.495 12.445 -1.189 1.00 0.00 C ATOM 299 OG1 THR A 21 2.750 13.135 -1.208 1.00 0.00 O ATOM 300 CG2 THR A 21 0.922 12.401 -2.602 1.00 0.00 C ATOM 0 H THR A 21 1.877 12.827 1.363 1.00 0.00 H new ATOM 0 HA THR A 21 0.146 14.048 -0.685 1.00 0.00 H new ATOM 0 HB THR A 21 1.634 11.420 -0.846 1.00 0.00 H new ATOM 0 HG1 THR A 21 3.480 12.489 -1.104 1.00 0.00 H new ATOM 0 HG21 THR A 21 1.627 11.899 -3.265 1.00 0.00 H new ATOM 0 HG22 THR A 21 -0.022 11.855 -2.595 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.751 13.417 -2.957 1.00 0.00 H new ATOM 308 N PRO A 22 -1.808 12.431 -0.468 1.00 0.00 N ATOM 309 CA PRO A 22 -2.997 11.601 -0.234 1.00 0.00 C ATOM 310 C PRO A 22 -2.709 10.104 -0.354 1.00 0.00 C ATOM 311 O PRO A 22 -2.103 9.650 -1.332 1.00 0.00 O ATOM 312 CB PRO A 22 -3.983 12.045 -1.329 1.00 0.00 C ATOM 313 CG PRO A 22 -3.214 12.955 -2.232 1.00 0.00 C ATOM 314 CD PRO A 22 -2.093 13.518 -1.411 1.00 0.00 C ATOM 0 HA PRO A 22 -3.378 11.735 0.778 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -4.369 11.186 -1.878 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -4.841 12.559 -0.896 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -2.829 12.411 -3.095 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -3.852 13.751 -2.616 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -1.225 13.761 -2.023 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -2.387 14.433 -0.897 1.00 0.00 H new ATOM 322 N GLU A 23 -3.163 9.350 0.639 1.00 0.00 N ATOM 323 CA GLU A 23 -2.926 7.914 0.705 1.00 0.00 C ATOM 324 C GLU A 23 -3.438 7.190 -0.542 1.00 0.00 C ATOM 325 O GLU A 23 -2.744 6.336 -1.094 1.00 0.00 O ATOM 326 CB GLU A 23 -3.551 7.312 1.980 1.00 0.00 C ATOM 327 CG GLU A 23 -4.764 8.060 2.540 1.00 0.00 C ATOM 328 CD GLU A 23 -5.943 8.104 1.590 1.00 0.00 C ATOM 329 OE1 GLU A 23 -6.002 9.034 0.754 1.00 0.00 O ATOM 330 OE2 GLU A 23 -6.807 7.206 1.671 1.00 0.00 O ATOM 0 H GLU A 23 -3.706 9.717 1.421 1.00 0.00 H new ATOM 0 HA GLU A 23 -1.847 7.768 0.745 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -3.847 6.285 1.768 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -2.784 7.270 2.754 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -5.075 7.585 3.470 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -4.469 9.080 2.787 1.00 0.00 H new ATOM 337 N ALA A 24 -4.638 7.545 -0.985 1.00 0.00 N ATOM 338 CA ALA A 24 -5.248 6.924 -2.154 1.00 0.00 C ATOM 339 C ALA A 24 -4.402 7.120 -3.409 1.00 0.00 C ATOM 340 O ALA A 24 -4.278 6.209 -4.232 1.00 0.00 O ATOM 341 CB ALA A 24 -6.647 7.474 -2.367 1.00 0.00 C ATOM 0 H ALA A 24 -5.212 8.266 -0.548 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.308 5.852 -1.966 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.094 7.003 -3.243 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -7.259 7.262 -1.490 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.595 8.552 -2.521 1.00 0.00 H new ATOM 347 N LEU A 25 -3.812 8.299 -3.547 1.00 0.00 N ATOM 348 CA LEU A 25 -3.000 8.612 -4.710 1.00 0.00 C ATOM 349 C LEU A 25 -1.760 7.726 -4.734 1.00 0.00 C ATOM 350 O LEU A 25 -1.440 7.110 -5.750 1.00 0.00 O ATOM 351 CB LEU A 25 -2.597 10.084 -4.678 1.00 0.00 C ATOM 352 CG LEU A 25 -2.547 10.786 -6.035 1.00 0.00 C ATOM 353 CD1 LEU A 25 -2.280 12.267 -5.839 1.00 0.00 C ATOM 354 CD2 LEU A 25 -1.490 10.167 -6.942 1.00 0.00 C ATOM 0 H LEU A 25 -3.882 9.055 -2.865 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.581 8.424 -5.613 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -3.298 10.620 -4.038 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -1.615 10.163 -4.212 1.00 0.00 H new ATOM 0 HG LEU A 25 -3.514 10.658 -6.522 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -2.245 12.762 -6.809 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -3.077 12.704 -5.237 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -1.326 12.400 -5.330 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -1.480 10.689 -7.899 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.511 10.254 -6.471 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.722 9.115 -7.105 1.00 0.00 H new ATOM 366 N CYS A 26 -1.081 7.649 -3.599 1.00 0.00 N ATOM 367 CA CYS A 26 0.127 6.844 -3.492 1.00 0.00 C ATOM 368 C CYS A 26 -0.195 5.354 -3.608 1.00 0.00 C ATOM 369 O CYS A 26 0.560 4.597 -4.217 1.00 0.00 O ATOM 370 CB CYS A 26 0.852 7.139 -2.178 1.00 0.00 C ATOM 371 SG CYS A 26 1.385 8.871 -2.011 1.00 0.00 S ATOM 0 H CYS A 26 -1.345 8.133 -2.741 1.00 0.00 H new ATOM 0 HA CYS A 26 0.786 7.110 -4.318 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.194 6.889 -1.346 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.725 6.490 -2.101 1.00 0.00 H new ATOM 376 N ALA A 27 -1.326 4.940 -3.043 1.00 0.00 N ATOM 377 CA ALA A 27 -1.746 3.543 -3.104 1.00 0.00 C ATOM 378 C ALA A 27 -1.976 3.105 -4.548 1.00 0.00 C ATOM 379 O ALA A 27 -1.467 2.072 -4.981 1.00 0.00 O ATOM 380 CB ALA A 27 -3.006 3.329 -2.273 1.00 0.00 C ATOM 0 H ALA A 27 -1.968 5.551 -2.538 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.947 2.929 -2.688 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -3.306 2.282 -2.329 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.806 3.594 -1.235 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -3.808 3.957 -2.660 1.00 0.00 H new ATOM 386 N THR A 28 -2.725 3.910 -5.288 1.00 0.00 N ATOM 387 CA THR A 28 -3.046 3.611 -6.677 1.00 0.00 C ATOM 388 C THR A 28 -1.799 3.651 -7.569 1.00 0.00 C ATOM 389 O THR A 28 -1.634 2.806 -8.448 1.00 0.00 O ATOM 390 CB THR A 28 -4.101 4.605 -7.206 1.00 0.00 C ATOM 391 OG1 THR A 28 -5.198 4.672 -6.282 1.00 0.00 O ATOM 392 CG2 THR A 28 -4.618 4.189 -8.577 1.00 0.00 C ATOM 0 H THR A 28 -3.125 4.783 -4.946 1.00 0.00 H new ATOM 0 HA THR A 28 -3.450 2.599 -6.711 1.00 0.00 H new ATOM 0 HB THR A 28 -3.630 5.583 -7.303 1.00 0.00 H new ATOM 0 HG1 THR A 28 -4.925 5.173 -5.485 1.00 0.00 H new ATOM 0 HG21 THR A 28 -5.359 4.910 -8.921 1.00 0.00 H new ATOM 0 HG22 THR A 28 -3.789 4.156 -9.284 1.00 0.00 H new ATOM 0 HG23 THR A 28 -5.076 3.202 -8.509 1.00 0.00 H new ATOM 400 N TYR A 29 -0.910 4.616 -7.321 1.00 0.00 N ATOM 401 CA TYR A 29 0.288 4.790 -8.144 1.00 0.00 C ATOM 402 C TYR A 29 1.215 3.592 -8.006 1.00 0.00 C ATOM 403 O TYR A 29 1.860 3.174 -8.969 1.00 0.00 O ATOM 404 CB TYR A 29 1.044 6.062 -7.735 1.00 0.00 C ATOM 405 CG TYR A 29 2.129 6.484 -8.711 1.00 0.00 C ATOM 406 CD1 TYR A 29 1.831 7.320 -9.777 1.00 0.00 C ATOM 407 CD2 TYR A 29 3.444 6.051 -8.568 1.00 0.00 C ATOM 408 CE1 TYR A 29 2.806 7.713 -10.674 1.00 0.00 C ATOM 409 CE2 TYR A 29 4.425 6.441 -9.461 1.00 0.00 C ATOM 410 CZ TYR A 29 4.101 7.272 -10.512 1.00 0.00 C ATOM 411 OH TYR A 29 5.073 7.659 -11.405 1.00 0.00 O ATOM 0 H TYR A 29 -0.997 5.287 -6.558 1.00 0.00 H new ATOM 0 HA TYR A 29 -0.032 4.878 -9.182 1.00 0.00 H new ATOM 0 HB2 TYR A 29 0.329 6.878 -7.629 1.00 0.00 H new ATOM 0 HB3 TYR A 29 1.494 5.904 -6.755 1.00 0.00 H new ATOM 0 HD1 TYR A 29 0.818 7.670 -9.908 1.00 0.00 H new ATOM 0 HD2 TYR A 29 3.702 5.400 -7.746 1.00 0.00 H new ATOM 0 HE1 TYR A 29 2.554 8.363 -11.499 1.00 0.00 H new ATOM 0 HE2 TYR A 29 5.441 6.096 -9.336 1.00 0.00 H new ATOM 0 HH TYR A 29 5.931 7.262 -11.147 1.00 0.00 H new ATOM 421 N THR A 30 1.273 3.045 -6.802 1.00 0.00 N ATOM 422 CA THR A 30 2.226 1.998 -6.491 1.00 0.00 C ATOM 423 C THR A 30 1.602 0.608 -6.635 1.00 0.00 C ATOM 424 O THR A 30 2.306 -0.380 -6.843 1.00 0.00 O ATOM 425 CB THR A 30 2.770 2.182 -5.065 1.00 0.00 C ATOM 426 OG1 THR A 30 2.930 3.583 -4.784 1.00 0.00 O ATOM 427 CG2 THR A 30 4.111 1.504 -4.922 1.00 0.00 C ATOM 0 H THR A 30 0.669 3.311 -6.024 1.00 0.00 H new ATOM 0 HA THR A 30 3.046 2.074 -7.205 1.00 0.00 H new ATOM 0 HB THR A 30 2.062 1.737 -4.366 1.00 0.00 H new ATOM 0 HG1 THR A 30 2.149 3.909 -4.290 1.00 0.00 H new ATOM 0 HG21 THR A 30 4.483 1.643 -3.907 1.00 0.00 H new ATOM 0 HG22 THR A 30 4.004 0.439 -5.126 1.00 0.00 H new ATOM 0 HG23 THR A 30 4.816 1.940 -5.630 1.00 0.00 H new ATOM 435 N GLY A 31 0.282 0.536 -6.527 1.00 0.00 N ATOM 436 CA GLY A 31 -0.407 -0.727 -6.701 1.00 0.00 C ATOM 437 C GLY A 31 -0.714 -1.416 -5.386 1.00 0.00 C ATOM 438 O GLY A 31 -0.649 -2.640 -5.288 1.00 0.00 O ATOM 0 H GLY A 31 -0.324 1.330 -6.322 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -1.338 -0.556 -7.242 1.00 0.00 H new ATOM 0 HA3 GLY A 31 0.204 -1.387 -7.317 1.00 0.00 H new ATOM 442 N CYS A 32 -1.054 -0.636 -4.374 1.00 0.00 N ATOM 443 CA CYS A 32 -1.389 -1.190 -3.073 1.00 0.00 C ATOM 444 C CYS A 32 -2.899 -1.368 -2.948 1.00 0.00 C ATOM 445 O CYS A 32 -3.668 -0.529 -3.414 1.00 0.00 O ATOM 446 CB CYS A 32 -0.869 -0.279 -1.962 1.00 0.00 C ATOM 447 SG CYS A 32 0.934 -0.009 -2.001 1.00 0.00 S ATOM 0 H CYS A 32 -1.105 0.381 -4.428 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.914 -2.166 -2.975 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.371 0.686 -2.033 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.140 -0.709 -0.998 1.00 0.00 H new ATOM 452 N ILE A 33 -3.317 -2.468 -2.331 1.00 0.00 N ATOM 453 CA ILE A 33 -4.734 -2.755 -2.155 1.00 0.00 C ATOM 454 C ILE A 33 -5.146 -2.550 -0.702 1.00 0.00 C ATOM 455 O ILE A 33 -4.402 -2.885 0.222 1.00 0.00 O ATOM 456 CB ILE A 33 -5.092 -4.194 -2.598 1.00 0.00 C ATOM 457 CG1 ILE A 33 -4.258 -5.220 -1.822 1.00 0.00 C ATOM 458 CG2 ILE A 33 -4.880 -4.347 -4.098 1.00 0.00 C ATOM 459 CD1 ILE A 33 -4.626 -6.660 -2.116 1.00 0.00 C ATOM 0 H ILE A 33 -2.693 -3.176 -1.944 1.00 0.00 H new ATOM 0 HA ILE A 33 -5.282 -2.059 -2.790 1.00 0.00 H new ATOM 0 HB ILE A 33 -6.143 -4.378 -2.376 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -3.204 -5.069 -2.057 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -4.376 -5.036 -0.754 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -5.135 -5.363 -4.400 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -5.517 -3.640 -4.629 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -3.836 -4.148 -4.340 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -3.992 -7.325 -1.529 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -5.670 -6.829 -1.854 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -4.481 -6.863 -3.177 1.00 0.00 H new ATOM 471 N ILE A 34 -6.314 -1.970 -0.508 1.00 0.00 N ATOM 472 CA ILE A 34 -6.824 -1.707 0.819 1.00 0.00 C ATOM 473 C ILE A 34 -7.912 -2.712 1.187 1.00 0.00 C ATOM 474 O ILE A 34 -8.800 -3.005 0.387 1.00 0.00 O ATOM 475 CB ILE A 34 -7.384 -0.270 0.926 1.00 0.00 C ATOM 476 CG1 ILE A 34 -6.300 0.758 0.590 1.00 0.00 C ATOM 477 CG2 ILE A 34 -7.946 -0.005 2.314 1.00 0.00 C ATOM 478 CD1 ILE A 34 -6.109 1.010 -0.893 1.00 0.00 C ATOM 0 H ILE A 34 -6.932 -1.670 -1.262 1.00 0.00 H new ATOM 0 HA ILE A 34 -5.993 -1.809 1.517 1.00 0.00 H new ATOM 0 HB ILE A 34 -8.195 -0.173 0.204 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -6.548 1.701 1.077 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -5.354 0.421 1.013 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -8.333 1.013 2.362 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -8.751 -0.710 2.521 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -7.157 -0.128 3.056 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -5.323 1.751 -1.038 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -5.827 0.080 -1.387 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -7.040 1.381 -1.322 1.00 0.00 H new ATOM 490 N ILE A 35 -7.835 -3.240 2.398 1.00 0.00 N ATOM 491 CA ILE A 35 -8.828 -4.190 2.874 1.00 0.00 C ATOM 492 C ILE A 35 -9.435 -3.710 4.182 1.00 0.00 C ATOM 493 O ILE A 35 -8.740 -3.131 5.022 1.00 0.00 O ATOM 494 CB ILE A 35 -8.237 -5.600 3.095 1.00 0.00 C ATOM 495 CG1 ILE A 35 -7.205 -5.572 4.229 1.00 0.00 C ATOM 496 CG2 ILE A 35 -7.623 -6.120 1.806 1.00 0.00 C ATOM 497 CD1 ILE A 35 -6.586 -6.916 4.533 1.00 0.00 C ATOM 0 H ILE A 35 -7.096 -3.027 3.069 1.00 0.00 H new ATOM 0 HA ILE A 35 -9.591 -4.255 2.099 1.00 0.00 H new ATOM 0 HB ILE A 35 -9.038 -6.279 3.386 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -6.413 -4.870 3.968 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -7.683 -5.192 5.132 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -7.210 -7.114 1.975 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -8.390 -6.172 1.033 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -6.828 -5.447 1.484 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -5.868 -6.810 5.346 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -7.366 -7.618 4.827 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -6.077 -7.291 3.645 1.00 0.00 H new ATOM 509 N PRO A 36 -10.741 -3.934 4.370 1.00 0.00 N ATOM 510 CA PRO A 36 -11.425 -3.587 5.616 1.00 0.00 C ATOM 511 C PRO A 36 -10.924 -4.433 6.784 1.00 0.00 C ATOM 512 O PRO A 36 -10.935 -3.996 7.936 1.00 0.00 O ATOM 513 CB PRO A 36 -12.901 -3.885 5.313 1.00 0.00 C ATOM 514 CG PRO A 36 -12.875 -4.864 4.188 1.00 0.00 C ATOM 515 CD PRO A 36 -11.656 -4.531 3.379 1.00 0.00 C ATOM 0 HA PRO A 36 -11.251 -2.553 5.914 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -13.407 -4.299 6.185 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -13.437 -2.978 5.034 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -12.828 -5.887 4.562 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -13.778 -4.787 3.583 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -11.225 -5.419 2.918 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -11.886 -3.834 2.573 1.00 0.00 H new ATOM 523 N GLY A 37 -10.461 -5.638 6.477 1.00 0.00 N ATOM 524 CA GLY A 37 -9.973 -6.530 7.502 1.00 0.00 C ATOM 525 C GLY A 37 -9.897 -7.960 7.014 1.00 0.00 C ATOM 526 O GLY A 37 -9.504 -8.198 5.872 1.00 0.00 O ATOM 0 H GLY A 37 -10.416 -6.012 5.529 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -8.985 -6.204 7.827 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -10.628 -6.477 8.372 1.00 0.00 H new ATOM 530 N ALA A 38 -10.269 -8.902 7.885 1.00 0.00 N ATOM 531 CA ALA A 38 -10.291 -10.336 7.567 1.00 0.00 C ATOM 532 C ALA A 38 -8.881 -10.894 7.398 1.00 0.00 C ATOM 533 O ALA A 38 -8.694 -11.954 6.794 1.00 0.00 O ATOM 534 CB ALA A 38 -11.130 -10.623 6.324 1.00 0.00 C ATOM 0 H ALA A 38 -10.566 -8.692 8.838 1.00 0.00 H new ATOM 0 HA ALA A 38 -10.757 -10.841 8.413 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -11.123 -11.694 6.120 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -12.155 -10.292 6.493 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -10.712 -10.088 5.471 1.00 0.00 H new ATOM 540 N THR A 39 -7.914 -10.198 7.993 1.00 0.00 N ATOM 541 CA THR A 39 -6.510 -10.562 7.921 1.00 0.00 C ATOM 542 C THR A 39 -5.943 -10.489 6.494 1.00 0.00 C ATOM 543 O THR A 39 -6.519 -11.015 5.540 1.00 0.00 O ATOM 544 CB THR A 39 -6.322 -11.962 8.508 1.00 0.00 C ATOM 545 OG1 THR A 39 -6.567 -11.933 9.921 1.00 0.00 O ATOM 546 CG2 THR A 39 -4.931 -12.511 8.231 1.00 0.00 C ATOM 0 H THR A 39 -8.091 -9.357 8.543 1.00 0.00 H new ATOM 0 HA THR A 39 -5.949 -9.833 8.506 1.00 0.00 H new ATOM 0 HB THR A 39 -7.039 -12.625 8.024 1.00 0.00 H new ATOM 0 HG1 THR A 39 -6.447 -12.832 10.292 1.00 0.00 H new ATOM 0 HG21 THR A 39 -4.840 -13.507 8.665 1.00 0.00 H new ATOM 0 HG22 THR A 39 -4.770 -12.568 7.154 1.00 0.00 H new ATOM 0 HG23 THR A 39 -4.185 -11.852 8.675 1.00 0.00 H new ATOM 554 N CYS A 40 -4.801 -9.825 6.357 1.00 0.00 N ATOM 555 CA CYS A 40 -4.126 -9.730 5.071 1.00 0.00 C ATOM 556 C CYS A 40 -3.154 -10.893 4.913 1.00 0.00 C ATOM 557 O CYS A 40 -2.315 -11.132 5.782 1.00 0.00 O ATOM 558 CB CYS A 40 -3.380 -8.394 4.939 1.00 0.00 C ATOM 559 SG CYS A 40 -2.747 -8.042 3.261 1.00 0.00 S ATOM 0 H CYS A 40 -4.325 -9.345 7.121 1.00 0.00 H new ATOM 0 HA CYS A 40 -4.876 -9.777 4.282 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -4.050 -7.587 5.238 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -2.543 -8.389 5.638 1.00 0.00 H new ATOM 564 N PRO A 41 -3.276 -11.648 3.814 1.00 0.00 N ATOM 565 CA PRO A 41 -2.390 -12.776 3.528 1.00 0.00 C ATOM 566 C PRO A 41 -0.929 -12.348 3.447 1.00 0.00 C ATOM 567 O PRO A 41 -0.624 -11.220 3.055 1.00 0.00 O ATOM 568 CB PRO A 41 -2.877 -13.291 2.167 1.00 0.00 C ATOM 569 CG PRO A 41 -4.266 -12.770 2.034 1.00 0.00 C ATOM 570 CD PRO A 41 -4.287 -11.459 2.764 1.00 0.00 C ATOM 0 HA PRO A 41 -2.427 -13.531 4.313 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -2.241 -12.931 1.358 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -2.858 -14.380 2.127 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -4.534 -12.637 0.986 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -4.987 -13.467 2.462 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -4.035 -10.627 2.106 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -5.270 -11.247 3.184 1.00 0.00 H new ATOM 578 N GLY A 42 -0.036 -13.256 3.821 1.00 0.00 N ATOM 579 CA GLY A 42 1.392 -12.976 3.799 1.00 0.00 C ATOM 580 C GLY A 42 1.893 -12.609 2.416 1.00 0.00 C ATOM 581 O GLY A 42 2.917 -11.938 2.276 1.00 0.00 O ATOM 0 H GLY A 42 -0.277 -14.193 4.143 1.00 0.00 H new ATOM 0 HA2 GLY A 42 1.609 -12.160 4.488 1.00 0.00 H new ATOM 0 HA3 GLY A 42 1.935 -13.850 4.158 1.00 0.00 H new ATOM 585 N ASP A 43 1.163 -13.051 1.397 1.00 0.00 N ATOM 586 CA ASP A 43 1.494 -12.744 0.007 1.00 0.00 C ATOM 587 C ASP A 43 1.377 -11.250 -0.271 1.00 0.00 C ATOM 588 O ASP A 43 2.000 -10.730 -1.195 1.00 0.00 O ATOM 589 CB ASP A 43 0.567 -13.509 -0.938 1.00 0.00 C ATOM 590 CG ASP A 43 0.705 -15.010 -0.796 1.00 0.00 C ATOM 591 OD1 ASP A 43 0.045 -15.583 0.097 1.00 0.00 O ATOM 592 OD2 ASP A 43 1.473 -15.613 -1.574 1.00 0.00 O ATOM 0 H ASP A 43 0.330 -13.629 1.508 1.00 0.00 H new ATOM 0 HA ASP A 43 2.526 -13.050 -0.164 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -0.466 -13.222 -0.740 1.00 0.00 H new ATOM 0 HB3 ASP A 43 0.786 -13.223 -1.967 1.00 0.00 H new ATOM 597 N TYR A 44 0.571 -10.567 0.535 1.00 0.00 N ATOM 598 CA TYR A 44 0.353 -9.136 0.374 1.00 0.00 C ATOM 599 C TYR A 44 0.681 -8.389 1.654 1.00 0.00 C ATOM 600 O TYR A 44 0.274 -7.243 1.830 1.00 0.00 O ATOM 601 CB TYR A 44 -1.098 -8.843 -0.011 1.00 0.00 C ATOM 602 CG TYR A 44 -1.473 -9.299 -1.397 1.00 0.00 C ATOM 603 CD1 TYR A 44 -1.134 -8.539 -2.505 1.00 0.00 C ATOM 604 CD2 TYR A 44 -2.159 -10.486 -1.599 1.00 0.00 C ATOM 605 CE1 TYR A 44 -1.469 -8.948 -3.779 1.00 0.00 C ATOM 606 CE2 TYR A 44 -2.497 -10.904 -2.871 1.00 0.00 C ATOM 607 CZ TYR A 44 -2.149 -10.131 -3.958 1.00 0.00 C ATOM 608 OH TYR A 44 -2.481 -10.543 -5.227 1.00 0.00 O ATOM 0 H TYR A 44 0.056 -10.985 1.310 1.00 0.00 H new ATOM 0 HA TYR A 44 1.015 -8.797 -0.423 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -1.758 -9.326 0.709 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -1.273 -7.770 0.066 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -0.599 -7.611 -2.369 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -2.433 -11.093 -0.749 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -1.199 -8.343 -4.632 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -3.031 -11.832 -3.013 1.00 0.00 H new ATOM 0 HH TYR A 44 -2.957 -11.398 -5.179 1.00 0.00 H new ATOM 618 N ALA A 45 1.417 -9.028 2.552 1.00 0.00 N ATOM 619 CA ALA A 45 1.733 -8.398 3.819 1.00 0.00 C ATOM 620 C ALA A 45 2.869 -7.397 3.652 1.00 0.00 C ATOM 621 O ALA A 45 4.034 -7.711 3.888 1.00 0.00 O ATOM 622 CB ALA A 45 2.094 -9.443 4.858 1.00 0.00 C ATOM 0 H ALA A 45 1.799 -9.966 2.428 1.00 0.00 H new ATOM 0 HA ALA A 45 0.850 -7.860 4.164 1.00 0.00 H new ATOM 0 HB1 ALA A 45 2.328 -8.951 5.802 1.00 0.00 H new ATOM 0 HB2 ALA A 45 1.252 -10.120 5.000 1.00 0.00 H new ATOM 0 HB3 ALA A 45 2.962 -10.009 4.519 1.00 0.00 H new ATOM 628 N ASN A 46 2.504 -6.195 3.245 1.00 0.00 N ATOM 629 CA ASN A 46 3.450 -5.109 3.061 1.00 0.00 C ATOM 630 C ASN A 46 2.765 -3.794 3.393 1.00 0.00 C ATOM 631 O ASN A 46 2.970 -3.283 4.510 1.00 0.00 O ATOM 632 CB ASN A 46 3.989 -5.066 1.623 1.00 0.00 C ATOM 633 CG ASN A 46 4.926 -6.211 1.299 1.00 0.00 C ATOM 634 OD1 ASN A 46 6.133 -6.127 1.527 1.00 0.00 O ATOM 635 ND2 ASN A 46 4.382 -7.283 0.745 1.00 0.00 N ATOM 636 OXT ASN A 46 2.006 -3.293 2.543 1.00 0.00 O ATOM 0 H ASN A 46 1.539 -5.943 3.032 1.00 0.00 H new ATOM 0 HA ASN A 46 4.297 -5.273 3.727 1.00 0.00 H new ATOM 0 HB2 ASN A 46 3.150 -5.085 0.927 1.00 0.00 H new ATOM 0 HB3 ASN A 46 4.512 -4.123 1.467 1.00 0.00 H new ATOM 0 HD21 ASN A 46 4.968 -8.078 0.491 1.00 0.00 H new ATOM 0 HD22 ASN A 46 3.377 -7.314 0.572 1.00 0.00 H new