USER MOD reduce.3.24.130724 H: found=0, std=0, add=381, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 378 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 MET CE :methyl -164:sc= -2.39! (180deg=-3.86!) USER MOD Single : A 1 MET N :NH3+ -175:sc= -1.44 (180deg=-1.54) USER MOD Single : A 2 LYS NZ :NH3+ 154:sc= -5.38 (180deg=-6.95!) USER MOD Single : A 10 CYS SG : rot 81:sc= -2.88! USER MOD Single : A 13 CYS SG : rot 180:sc= -2.08! USER MOD Single : A 16 CYS SG : rot 160:sc= -0.495 USER MOD Single : A 18 ASN :FLIP amide:sc= -7.14! C(o=-8.3!,f=-7.1!) USER MOD Single : A 25 GLN :FLIP amide:sc= -1.66 F(o=-3.3,f=-1.7) USER MOD Single : A 31 LYS NZ :NH3+ -146:sc= -5.23! (180deg=-8.29!) USER MOD Single : A 33 LYS NZ :NH3+ -151:sc= -0.114 (180deg=-1.31!) USER MOD Single : A 36 GLN : amide:sc= -4.38! C(o=-4.4!,f=-7.9!) USER MOD Single : A 39 THR OG1 : rot 60:sc= -11! USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 51 CYS SG : rot 64:sc= -7.18! USER MOD Single : A 53 THR OG1 : rot -51:sc= -5.55! USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 20.701 7.541 10.074 1.00 0.00 N ATOM 2 CA MET A 1 20.137 6.868 11.280 1.00 0.00 C ATOM 3 C MET A 1 18.666 6.560 11.050 1.00 0.00 C ATOM 4 O MET A 1 17.798 7.359 11.328 1.00 0.00 O ATOM 5 CB MET A 1 20.264 7.763 12.506 1.00 0.00 C ATOM 6 CG MET A 1 20.657 9.193 12.121 1.00 0.00 C ATOM 7 SD MET A 1 21.401 10.017 13.551 1.00 0.00 S ATOM 8 CE MET A 1 20.005 9.812 14.683 1.00 0.00 C ATOM 0 H1 MET A 1 21.725 7.675 10.198 1.00 0.00 H new ATOM 0 H2 MET A 1 20.528 6.952 9.235 1.00 0.00 H new ATOM 0 H3 MET A 1 20.244 8.466 9.947 1.00 0.00 H new ATOM 0 HA MET A 1 20.694 5.947 11.451 1.00 0.00 H new ATOM 0 HB2 MET A 1 19.317 7.778 13.046 1.00 0.00 H new ATOM 0 HB3 MET A 1 21.011 7.349 13.184 1.00 0.00 H new ATOM 0 HG2 MET A 1 21.361 9.177 11.289 1.00 0.00 H new ATOM 0 HG3 MET A 1 19.779 9.745 11.785 1.00 0.00 H new ATOM 0 HE1 MET A 1 20.123 10.486 15.532 1.00 0.00 H new ATOM 0 HE2 MET A 1 19.077 10.044 14.162 1.00 0.00 H new ATOM 0 HE3 MET A 1 19.973 8.782 15.039 1.00 0.00 H new ATOM 20 N LYS A 2 18.396 5.438 10.476 1.00 0.00 N ATOM 21 CA LYS A 2 16.993 5.103 10.133 1.00 0.00 C ATOM 22 C LYS A 2 16.847 3.611 9.827 1.00 0.00 C ATOM 23 O LYS A 2 17.756 2.979 9.327 1.00 0.00 O ATOM 24 CB LYS A 2 16.696 5.873 8.882 1.00 0.00 C ATOM 25 CG LYS A 2 15.430 6.697 9.064 1.00 0.00 C ATOM 26 CD LYS A 2 15.616 8.045 8.367 1.00 0.00 C ATOM 27 CE LYS A 2 16.706 8.858 9.072 1.00 0.00 C ATOM 28 NZ LYS A 2 16.421 10.314 8.915 1.00 0.00 N ATOM 0 H LYS A 2 19.086 4.730 10.226 1.00 0.00 H new ATOM 0 HA LYS A 2 16.323 5.345 10.958 1.00 0.00 H new ATOM 0 HB2 LYS A 2 17.534 6.527 8.641 1.00 0.00 H new ATOM 0 HB3 LYS A 2 16.576 5.187 8.043 1.00 0.00 H new ATOM 0 HG2 LYS A 2 14.573 6.170 8.644 1.00 0.00 H new ATOM 0 HG3 LYS A 2 15.225 6.845 10.124 1.00 0.00 H new ATOM 0 HD2 LYS A 2 15.887 7.889 7.323 1.00 0.00 H new ATOM 0 HD3 LYS A 2 14.677 8.599 8.374 1.00 0.00 H new ATOM 0 HE2 LYS A 2 16.743 8.596 10.129 1.00 0.00 H new ATOM 0 HE3 LYS A 2 17.682 8.620 8.650 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 16.849 10.839 9.704 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 16.822 10.651 8.017 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 15.393 10.468 8.914 1.00 0.00 H new ATOM 42 N VAL A 3 15.729 3.039 10.141 1.00 0.00 N ATOM 43 CA VAL A 3 15.532 1.589 9.895 1.00 0.00 C ATOM 44 C VAL A 3 14.042 1.329 9.755 1.00 0.00 C ATOM 45 O VAL A 3 13.586 0.652 8.853 1.00 0.00 O ATOM 46 CB VAL A 3 16.101 0.792 11.082 1.00 0.00 C ATOM 47 CG1 VAL A 3 15.045 0.589 12.178 1.00 0.00 C ATOM 48 CG2 VAL A 3 16.570 -0.576 10.578 1.00 0.00 C ATOM 0 H VAL A 3 14.932 3.517 10.562 1.00 0.00 H new ATOM 0 HA VAL A 3 16.047 1.279 8.986 1.00 0.00 H new ATOM 0 HB VAL A 3 16.932 1.353 11.510 1.00 0.00 H new ATOM 0 HG11 VAL A 3 15.480 0.023 13.002 1.00 0.00 H new ATOM 0 HG12 VAL A 3 14.708 1.559 12.543 1.00 0.00 H new ATOM 0 HG13 VAL A 3 14.196 0.041 11.769 1.00 0.00 H new ATOM 0 HG21 VAL A 3 16.976 -1.151 11.410 1.00 0.00 H new ATOM 0 HG22 VAL A 3 15.726 -1.112 10.143 1.00 0.00 H new ATOM 0 HG23 VAL A 3 17.342 -0.440 9.821 1.00 0.00 H new ATOM 58 N ARG A 4 13.281 1.882 10.659 1.00 0.00 N ATOM 59 CA ARG A 4 11.804 1.694 10.612 1.00 0.00 C ATOM 60 C ARG A 4 11.133 3.046 10.362 1.00 0.00 C ATOM 61 O ARG A 4 11.605 4.078 10.807 1.00 0.00 O ATOM 62 CB ARG A 4 11.312 1.107 11.937 1.00 0.00 C ATOM 63 CG ARG A 4 11.554 2.110 13.063 1.00 0.00 C ATOM 64 CD ARG A 4 10.611 1.811 14.229 1.00 0.00 C ATOM 65 NE ARG A 4 10.999 0.519 14.863 1.00 0.00 N ATOM 66 CZ ARG A 4 12.093 0.441 15.570 1.00 0.00 C ATOM 67 NH1 ARG A 4 12.092 0.812 16.821 1.00 0.00 N ATOM 68 NH2 ARG A 4 13.190 -0.009 15.024 1.00 0.00 N ATOM 0 H ARG A 4 13.620 2.457 11.430 1.00 0.00 H new ATOM 0 HA ARG A 4 11.550 1.006 9.806 1.00 0.00 H new ATOM 0 HB2 ARG A 4 10.250 0.870 11.869 1.00 0.00 H new ATOM 0 HB3 ARG A 4 11.834 0.174 12.149 1.00 0.00 H new ATOM 0 HG2 ARG A 4 12.590 2.054 13.397 1.00 0.00 H new ATOM 0 HG3 ARG A 4 11.390 3.125 12.701 1.00 0.00 H new ATOM 0 HD2 ARG A 4 10.656 2.616 14.962 1.00 0.00 H new ATOM 0 HD3 ARG A 4 9.582 1.760 13.874 1.00 0.00 H new ATOM 0 HE ARG A 4 10.409 -0.305 14.744 1.00 0.00 H new ATOM 0 HH11 ARG A 4 11.235 1.164 17.248 1.00 0.00 H new ATOM 0 HH12 ARG A 4 12.948 0.750 17.372 1.00 0.00 H new ATOM 0 HH21 ARG A 4 13.191 -0.299 14.046 1.00 0.00 H new ATOM 0 HH22 ARG A 4 14.046 -0.071 15.575 1.00 0.00 H new ATOM 82 N VAL A 5 10.041 3.046 9.642 1.00 0.00 N ATOM 83 CA VAL A 5 9.339 4.325 9.343 1.00 0.00 C ATOM 84 C VAL A 5 8.014 4.390 10.107 1.00 0.00 C ATOM 85 O VAL A 5 7.134 3.577 9.913 1.00 0.00 O ATOM 86 CB VAL A 5 9.062 4.405 7.841 1.00 0.00 C ATOM 87 CG1 VAL A 5 8.056 3.321 7.447 1.00 0.00 C ATOM 88 CG2 VAL A 5 8.486 5.780 7.501 1.00 0.00 C ATOM 0 H VAL A 5 9.606 2.212 9.248 1.00 0.00 H new ATOM 0 HA VAL A 5 9.968 5.160 9.652 1.00 0.00 H new ATOM 0 HB VAL A 5 9.992 4.254 7.293 1.00 0.00 H new ATOM 0 HG11 VAL A 5 7.859 3.379 6.376 1.00 0.00 H new ATOM 0 HG12 VAL A 5 8.465 2.340 7.688 1.00 0.00 H new ATOM 0 HG13 VAL A 5 7.126 3.471 7.995 1.00 0.00 H new ATOM 0 HG21 VAL A 5 8.289 5.837 6.431 1.00 0.00 H new ATOM 0 HG22 VAL A 5 7.557 5.931 8.050 1.00 0.00 H new ATOM 0 HG23 VAL A 5 9.202 6.553 7.780 1.00 0.00 H new ATOM 98 N ASP A 6 7.863 5.360 10.970 1.00 0.00 N ATOM 99 CA ASP A 6 6.590 5.483 11.738 1.00 0.00 C ATOM 100 C ASP A 6 5.646 6.429 10.988 1.00 0.00 C ATOM 101 O ASP A 6 5.891 7.615 10.887 1.00 0.00 O ATOM 102 CB ASP A 6 6.886 6.045 13.130 1.00 0.00 C ATOM 103 CG ASP A 6 5.695 5.779 14.053 1.00 0.00 C ATOM 104 OD1 ASP A 6 4.704 5.256 13.573 1.00 0.00 O ATOM 105 OD2 ASP A 6 5.797 6.104 15.224 1.00 0.00 O ATOM 0 H ASP A 6 8.565 6.071 11.176 1.00 0.00 H new ATOM 0 HA ASP A 6 6.122 4.504 11.841 1.00 0.00 H new ATOM 0 HB2 ASP A 6 7.785 5.582 13.537 1.00 0.00 H new ATOM 0 HB3 ASP A 6 7.079 7.116 13.068 1.00 0.00 H new ATOM 110 N ALA A 7 4.579 5.909 10.443 1.00 0.00 N ATOM 111 CA ALA A 7 3.630 6.763 9.678 1.00 0.00 C ATOM 112 C ALA A 7 2.454 7.182 10.561 1.00 0.00 C ATOM 113 O ALA A 7 2.258 8.346 10.849 1.00 0.00 O ATOM 114 CB ALA A 7 3.097 5.949 8.506 1.00 0.00 C ATOM 0 H ALA A 7 4.324 4.923 10.496 1.00 0.00 H new ATOM 0 HA ALA A 7 4.147 7.658 9.332 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.398 6.555 7.930 1.00 0.00 H new ATOM 0 HB2 ALA A 7 3.926 5.645 7.867 1.00 0.00 H new ATOM 0 HB3 ALA A 7 2.585 5.063 8.881 1.00 0.00 H new ATOM 120 N ASP A 8 1.664 6.236 10.978 1.00 0.00 N ATOM 121 CA ASP A 8 0.488 6.552 11.830 1.00 0.00 C ATOM 122 C ASP A 8 0.899 7.524 12.930 1.00 0.00 C ATOM 123 O ASP A 8 0.095 8.273 13.447 1.00 0.00 O ATOM 124 CB ASP A 8 -0.032 5.265 12.465 1.00 0.00 C ATOM 125 CG ASP A 8 1.152 4.389 12.881 1.00 0.00 C ATOM 126 OD1 ASP A 8 1.651 3.663 12.038 1.00 0.00 O ATOM 127 OD2 ASP A 8 1.539 4.461 14.036 1.00 0.00 O ATOM 0 H ASP A 8 1.784 5.246 10.762 1.00 0.00 H new ATOM 0 HA ASP A 8 -0.292 7.005 11.219 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -0.649 5.498 13.333 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -0.665 4.728 11.759 1.00 0.00 H new ATOM 132 N ALA A 9 2.143 7.506 13.298 1.00 0.00 N ATOM 133 CA ALA A 9 2.614 8.415 14.374 1.00 0.00 C ATOM 134 C ALA A 9 2.952 9.789 13.790 1.00 0.00 C ATOM 135 O ALA A 9 2.690 10.811 14.393 1.00 0.00 O ATOM 136 CB ALA A 9 3.856 7.808 15.018 1.00 0.00 C ATOM 0 H ALA A 9 2.859 6.899 12.899 1.00 0.00 H new ATOM 0 HA ALA A 9 1.830 8.538 15.121 1.00 0.00 H new ATOM 0 HB1 ALA A 9 4.213 8.466 15.811 1.00 0.00 H new ATOM 0 HB2 ALA A 9 3.608 6.834 15.439 1.00 0.00 H new ATOM 0 HB3 ALA A 9 4.636 7.690 14.265 1.00 0.00 H new ATOM 142 N CYS A 10 3.539 9.826 12.625 1.00 0.00 N ATOM 143 CA CYS A 10 3.900 11.137 12.013 1.00 0.00 C ATOM 144 C CYS A 10 2.666 12.041 11.968 1.00 0.00 C ATOM 145 O CYS A 10 1.545 11.575 11.946 1.00 0.00 O ATOM 146 CB CYS A 10 4.425 10.907 10.595 1.00 0.00 C ATOM 147 SG CYS A 10 4.535 12.490 9.724 1.00 0.00 S ATOM 0 H CYS A 10 3.784 9.006 12.070 1.00 0.00 H new ATOM 0 HA CYS A 10 4.673 11.618 12.612 1.00 0.00 H new ATOM 0 HB2 CYS A 10 5.405 10.432 10.632 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.762 10.229 10.057 1.00 0.00 H new ATOM 0 HG CYS A 10 5.629 13.101 10.070 1.00 0.00 H new ATOM 152 N ILE A 11 2.863 13.335 11.950 1.00 0.00 N ATOM 153 CA ILE A 11 1.691 14.258 11.903 1.00 0.00 C ATOM 154 C ILE A 11 1.989 15.435 10.970 1.00 0.00 C ATOM 155 O ILE A 11 1.687 16.568 11.282 1.00 0.00 O ATOM 156 CB ILE A 11 1.394 14.782 13.312 1.00 0.00 C ATOM 157 CG1 ILE A 11 0.076 15.560 13.296 1.00 0.00 C ATOM 158 CG2 ILE A 11 2.525 15.707 13.768 1.00 0.00 C ATOM 159 CD1 ILE A 11 -0.351 15.874 14.732 1.00 0.00 C ATOM 0 H ILE A 11 3.777 13.788 11.966 1.00 0.00 H new ATOM 0 HA ILE A 11 0.824 13.715 11.526 1.00 0.00 H new ATOM 0 HB ILE A 11 1.316 13.941 14.001 1.00 0.00 H new ATOM 0 HG12 ILE A 11 0.194 16.484 12.730 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -0.697 14.977 12.795 1.00 0.00 H new ATOM 0 HG21 ILE A 11 2.310 16.078 14.770 1.00 0.00 H new ATOM 0 HG22 ILE A 11 3.465 15.155 13.779 1.00 0.00 H new ATOM 0 HG23 ILE A 11 2.607 16.548 13.080 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -1.290 16.428 14.720 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -0.486 14.943 15.283 1.00 0.00 H new ATOM 0 HD13 ILE A 11 0.418 16.475 15.217 1.00 0.00 H new ATOM 171 N GLY A 12 2.571 15.166 9.825 1.00 0.00 N ATOM 172 CA GLY A 12 2.891 16.255 8.849 1.00 0.00 C ATOM 173 C GLY A 12 3.231 17.547 9.594 1.00 0.00 C ATOM 174 O GLY A 12 2.756 18.613 9.255 1.00 0.00 O ATOM 0 H GLY A 12 2.840 14.230 9.523 1.00 0.00 H new ATOM 0 HA2 GLY A 12 3.731 15.956 8.222 1.00 0.00 H new ATOM 0 HA3 GLY A 12 2.042 16.421 8.186 1.00 0.00 H new ATOM 178 N CYS A 13 4.035 17.461 10.618 1.00 0.00 N ATOM 179 CA CYS A 13 4.380 18.686 11.389 1.00 0.00 C ATOM 180 C CYS A 13 5.356 19.556 10.586 1.00 0.00 C ATOM 181 O CYS A 13 5.175 20.752 10.468 1.00 0.00 O ATOM 182 CB CYS A 13 4.969 18.286 12.751 1.00 0.00 C ATOM 183 SG CYS A 13 6.737 17.922 12.617 1.00 0.00 S ATOM 0 H CYS A 13 4.466 16.599 10.952 1.00 0.00 H new ATOM 0 HA CYS A 13 3.481 19.276 11.566 1.00 0.00 H new ATOM 0 HB2 CYS A 13 4.814 19.092 13.468 1.00 0.00 H new ATOM 0 HB3 CYS A 13 4.443 17.412 13.135 1.00 0.00 H new ATOM 0 HG CYS A 13 7.202 17.590 13.785 1.00 0.00 H new ATOM 188 N GLY A 14 6.378 18.975 10.022 1.00 0.00 N ATOM 189 CA GLY A 14 7.341 19.779 9.222 1.00 0.00 C ATOM 190 C GLY A 14 8.670 19.875 9.960 1.00 0.00 C ATOM 191 O GLY A 14 9.271 20.926 10.048 1.00 0.00 O ATOM 0 H GLY A 14 6.587 17.978 10.081 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.489 19.319 8.245 1.00 0.00 H new ATOM 0 HA3 GLY A 14 6.939 20.777 9.047 1.00 0.00 H new ATOM 195 N VAL A 15 9.138 18.781 10.487 1.00 0.00 N ATOM 196 CA VAL A 15 10.435 18.811 11.213 1.00 0.00 C ATOM 197 C VAL A 15 11.497 18.066 10.380 1.00 0.00 C ATOM 198 O VAL A 15 12.661 18.043 10.723 1.00 0.00 O ATOM 199 CB VAL A 15 10.252 18.176 12.607 1.00 0.00 C ATOM 200 CG1 VAL A 15 11.448 17.290 12.974 1.00 0.00 C ATOM 201 CG2 VAL A 15 10.123 19.295 13.644 1.00 0.00 C ATOM 0 H VAL A 15 8.681 17.870 10.447 1.00 0.00 H new ATOM 0 HA VAL A 15 10.774 19.837 11.353 1.00 0.00 H new ATOM 0 HB VAL A 15 9.356 17.555 12.593 1.00 0.00 H new ATOM 0 HG11 VAL A 15 11.290 16.856 13.962 1.00 0.00 H new ATOM 0 HG12 VAL A 15 11.548 16.491 12.239 1.00 0.00 H new ATOM 0 HG13 VAL A 15 12.357 17.891 12.983 1.00 0.00 H new ATOM 0 HG21 VAL A 15 9.993 18.860 14.635 1.00 0.00 H new ATOM 0 HG22 VAL A 15 11.024 19.908 13.632 1.00 0.00 H new ATOM 0 HG23 VAL A 15 9.260 19.916 13.404 1.00 0.00 H new ATOM 211 N CYS A 16 11.101 17.456 9.293 1.00 0.00 N ATOM 212 CA CYS A 16 12.088 16.717 8.445 1.00 0.00 C ATOM 213 C CYS A 16 12.401 17.522 7.181 1.00 0.00 C ATOM 214 O CYS A 16 13.554 17.747 6.848 1.00 0.00 O ATOM 215 CB CYS A 16 11.514 15.345 8.059 1.00 0.00 C ATOM 216 SG CYS A 16 9.785 15.502 7.550 1.00 0.00 S ATOM 0 H CYS A 16 10.139 17.437 8.955 1.00 0.00 H new ATOM 0 HA CYS A 16 13.008 16.576 9.012 1.00 0.00 H new ATOM 0 HB2 CYS A 16 12.100 14.914 7.248 1.00 0.00 H new ATOM 0 HB3 CYS A 16 11.590 14.662 8.905 1.00 0.00 H new ATOM 0 HG CYS A 16 9.445 14.466 6.842 1.00 0.00 H new ATOM 221 N GLU A 17 11.393 17.960 6.473 1.00 0.00 N ATOM 222 CA GLU A 17 11.643 18.752 5.239 1.00 0.00 C ATOM 223 C GLU A 17 12.659 19.848 5.557 1.00 0.00 C ATOM 224 O GLU A 17 13.587 20.087 4.810 1.00 0.00 O ATOM 225 CB GLU A 17 10.333 19.386 4.765 1.00 0.00 C ATOM 226 CG GLU A 17 9.253 18.306 4.665 1.00 0.00 C ATOM 227 CD GLU A 17 8.145 18.593 5.679 1.00 0.00 C ATOM 228 OE1 GLU A 17 7.775 19.748 5.811 1.00 0.00 O ATOM 229 OE2 GLU A 17 7.684 17.653 6.307 1.00 0.00 O ATOM 0 H GLU A 17 10.411 17.803 6.698 1.00 0.00 H new ATOM 0 HA GLU A 17 12.031 18.105 4.452 1.00 0.00 H new ATOM 0 HB2 GLU A 17 10.021 20.165 5.460 1.00 0.00 H new ATOM 0 HB3 GLU A 17 10.477 19.863 3.796 1.00 0.00 H new ATOM 0 HG2 GLU A 17 8.840 18.283 3.657 1.00 0.00 H new ATOM 0 HG3 GLU A 17 9.687 17.324 4.854 1.00 0.00 H new ATOM 236 N ASN A 18 12.496 20.509 6.671 1.00 0.00 N ATOM 237 CA ASN A 18 13.457 21.580 7.050 1.00 0.00 C ATOM 238 C ASN A 18 14.823 20.948 7.310 1.00 0.00 C ATOM 239 O ASN A 18 15.843 21.427 6.856 1.00 0.00 O ATOM 240 CB ASN A 18 12.968 22.278 8.325 1.00 0.00 C ATOM 241 CG ASN A 18 13.248 21.399 9.545 1.00 0.00 C ATOM 242 OD1 ASN A 18 12.293 20.675 10.055 1.00 0.00 O flip ATOM 243 ND2 ASN A 18 14.356 21.370 10.041 1.00 0.00 N flip ATOM 0 H ASN A 18 11.737 20.352 7.335 1.00 0.00 H new ATOM 0 HA ASN A 18 13.533 22.311 6.245 1.00 0.00 H new ATOM 0 HB2 ASN A 18 13.468 23.240 8.437 1.00 0.00 H new ATOM 0 HB3 ASN A 18 11.900 22.481 8.251 1.00 0.00 H new ATOM 0 HD21 ASN A 18 15.107 21.935 9.645 1.00 0.00 H new ATOM 0 HD22 ASN A 18 14.536 20.780 10.854 1.00 0.00 H new ATOM 250 N LEU A 19 14.837 19.871 8.040 1.00 0.00 N ATOM 251 CA LEU A 19 16.115 19.187 8.345 1.00 0.00 C ATOM 252 C LEU A 19 16.942 19.015 7.078 1.00 0.00 C ATOM 253 O LEU A 19 17.887 19.735 6.829 1.00 0.00 O ATOM 254 CB LEU A 19 15.824 17.809 8.895 1.00 0.00 C ATOM 255 CG LEU A 19 15.717 17.836 10.416 1.00 0.00 C ATOM 256 CD1 LEU A 19 15.906 16.415 10.915 1.00 0.00 C ATOM 257 CD2 LEU A 19 16.808 18.707 11.038 1.00 0.00 C ATOM 0 H LEU A 19 14.008 19.433 8.441 1.00 0.00 H new ATOM 0 HA LEU A 19 16.664 19.790 9.068 1.00 0.00 H new ATOM 0 HB2 LEU A 19 14.894 17.433 8.469 1.00 0.00 H new ATOM 0 HB3 LEU A 19 16.614 17.120 8.595 1.00 0.00 H new ATOM 0 HG LEU A 19 14.747 18.246 10.695 1.00 0.00 H new ATOM 0 HD11 LEU A 19 15.835 16.399 12.003 1.00 0.00 H new ATOM 0 HD12 LEU A 19 15.132 15.775 10.491 1.00 0.00 H new ATOM 0 HD13 LEU A 19 16.887 16.050 10.610 1.00 0.00 H new ATOM 0 HD21 LEU A 19 16.702 18.704 12.123 1.00 0.00 H new ATOM 0 HD22 LEU A 19 17.787 18.312 10.768 1.00 0.00 H new ATOM 0 HD23 LEU A 19 16.714 19.728 10.667 1.00 0.00 H new ATOM 269 N CYS A 20 16.614 18.020 6.303 1.00 0.00 N ATOM 270 CA CYS A 20 17.381 17.729 5.092 1.00 0.00 C ATOM 271 C CYS A 20 16.475 16.961 4.100 1.00 0.00 C ATOM 272 O CYS A 20 15.754 16.062 4.482 1.00 0.00 O ATOM 273 CB CYS A 20 18.563 16.859 5.502 1.00 0.00 C ATOM 274 SG CYS A 20 20.109 17.797 5.430 1.00 0.00 S ATOM 0 H CYS A 20 15.829 17.392 6.473 1.00 0.00 H new ATOM 0 HA CYS A 20 17.733 18.642 4.612 1.00 0.00 H new ATOM 0 HB2 CYS A 20 18.409 16.481 6.513 1.00 0.00 H new ATOM 0 HB3 CYS A 20 18.628 15.992 4.844 1.00 0.00 H new ATOM 279 N PRO A 21 16.557 17.342 2.865 1.00 0.00 N ATOM 280 CA PRO A 21 15.787 16.729 1.756 1.00 0.00 C ATOM 281 C PRO A 21 16.273 15.305 1.453 1.00 0.00 C ATOM 282 O PRO A 21 15.621 14.555 0.752 1.00 0.00 O ATOM 283 CB PRO A 21 16.117 17.641 0.571 1.00 0.00 C ATOM 284 CG PRO A 21 17.453 18.323 0.941 1.00 0.00 C ATOM 285 CD PRO A 21 17.444 18.425 2.456 1.00 0.00 C ATOM 0 HA PRO A 21 14.724 16.647 1.982 1.00 0.00 H new ATOM 0 HB2 PRO A 21 16.210 17.069 -0.352 1.00 0.00 H new ATOM 0 HB3 PRO A 21 15.330 18.378 0.411 1.00 0.00 H new ATOM 0 HG2 PRO A 21 18.304 17.738 0.591 1.00 0.00 H new ATOM 0 HG3 PRO A 21 17.533 19.308 0.481 1.00 0.00 H new ATOM 0 HD2 PRO A 21 18.444 18.304 2.872 1.00 0.00 H new ATOM 0 HD3 PRO A 21 17.075 19.394 2.791 1.00 0.00 H new ATOM 293 N ASP A 22 17.424 14.941 1.941 1.00 0.00 N ATOM 294 CA ASP A 22 17.969 13.584 1.649 1.00 0.00 C ATOM 295 C ASP A 22 17.090 12.492 2.245 1.00 0.00 C ATOM 296 O ASP A 22 16.658 11.587 1.562 1.00 0.00 O ATOM 297 CB ASP A 22 19.378 13.471 2.225 1.00 0.00 C ATOM 298 CG ASP A 22 20.402 13.709 1.113 1.00 0.00 C ATOM 299 OD1 ASP A 22 20.318 13.032 0.103 1.00 0.00 O ATOM 300 OD2 ASP A 22 21.252 14.567 1.292 1.00 0.00 O ATOM 0 H ASP A 22 18.015 15.526 2.532 1.00 0.00 H new ATOM 0 HA ASP A 22 17.991 13.450 0.567 1.00 0.00 H new ATOM 0 HB2 ASP A 22 19.516 14.200 3.024 1.00 0.00 H new ATOM 0 HB3 ASP A 22 19.525 12.485 2.665 1.00 0.00 H new ATOM 305 N VAL A 23 16.872 12.537 3.516 1.00 0.00 N ATOM 306 CA VAL A 23 16.074 11.472 4.168 1.00 0.00 C ATOM 307 C VAL A 23 14.890 12.062 4.915 1.00 0.00 C ATOM 308 O VAL A 23 13.870 11.423 5.079 1.00 0.00 O ATOM 309 CB VAL A 23 17.003 10.789 5.140 1.00 0.00 C ATOM 310 CG1 VAL A 23 17.582 11.857 6.034 1.00 0.00 C ATOM 311 CG2 VAL A 23 16.271 9.730 5.979 1.00 0.00 C ATOM 0 H VAL A 23 17.212 13.269 4.140 1.00 0.00 H new ATOM 0 HA VAL A 23 15.676 10.777 3.429 1.00 0.00 H new ATOM 0 HB VAL A 23 17.788 10.267 4.593 1.00 0.00 H new ATOM 0 HG11 VAL A 23 18.262 11.400 6.753 1.00 0.00 H new ATOM 0 HG12 VAL A 23 18.127 12.582 5.429 1.00 0.00 H new ATOM 0 HG13 VAL A 23 16.776 12.362 6.566 1.00 0.00 H new ATOM 0 HG21 VAL A 23 16.974 9.261 6.667 1.00 0.00 H new ATOM 0 HG22 VAL A 23 15.471 10.205 6.546 1.00 0.00 H new ATOM 0 HG23 VAL A 23 15.848 8.972 5.320 1.00 0.00 H new ATOM 321 N PHE A 24 15.009 13.265 5.379 1.00 0.00 N ATOM 322 CA PHE A 24 13.874 13.859 6.118 1.00 0.00 C ATOM 323 C PHE A 24 13.008 14.682 5.159 1.00 0.00 C ATOM 324 O PHE A 24 13.073 15.895 5.133 1.00 0.00 O ATOM 325 CB PHE A 24 14.388 14.761 7.245 1.00 0.00 C ATOM 326 CG PHE A 24 15.779 14.359 7.682 1.00 0.00 C ATOM 327 CD1 PHE A 24 16.903 14.858 7.010 1.00 0.00 C ATOM 328 CD2 PHE A 24 15.960 13.530 8.801 1.00 0.00 C ATOM 329 CE1 PHE A 24 18.168 14.528 7.443 1.00 0.00 C ATOM 330 CE2 PHE A 24 17.237 13.218 9.227 1.00 0.00 C ATOM 331 CZ PHE A 24 18.336 13.722 8.542 1.00 0.00 C ATOM 0 H PHE A 24 15.833 13.858 5.281 1.00 0.00 H new ATOM 0 HA PHE A 24 13.278 13.056 6.551 1.00 0.00 H new ATOM 0 HB2 PHE A 24 14.396 15.798 6.908 1.00 0.00 H new ATOM 0 HB3 PHE A 24 13.708 14.707 8.095 1.00 0.00 H new ATOM 0 HD1 PHE A 24 16.777 15.502 6.152 1.00 0.00 H new ATOM 0 HD2 PHE A 24 15.103 13.137 9.328 1.00 0.00 H new ATOM 0 HE1 PHE A 24 19.032 14.905 6.916 1.00 0.00 H new ATOM 0 HE2 PHE A 24 17.380 12.584 10.090 1.00 0.00 H new ATOM 0 HZ PHE A 24 19.333 13.477 8.878 1.00 0.00 H new ATOM 341 N GLN A 25 12.187 14.031 4.377 1.00 0.00 N ATOM 342 CA GLN A 25 11.313 14.763 3.436 1.00 0.00 C ATOM 343 C GLN A 25 10.020 13.968 3.249 1.00 0.00 C ATOM 344 O GLN A 25 9.652 13.156 4.076 1.00 0.00 O ATOM 345 CB GLN A 25 12.033 14.907 2.099 1.00 0.00 C ATOM 346 CG GLN A 25 12.259 16.390 1.805 1.00 0.00 C ATOM 347 CD GLN A 25 12.825 16.557 0.392 1.00 0.00 C ATOM 348 OE1 GLN A 25 13.399 15.542 -0.196 1.00 0.00 O flip ATOM 349 NE2 GLN A 25 12.744 17.624 -0.185 1.00 0.00 N flip ATOM 0 H GLN A 25 12.090 13.016 4.356 1.00 0.00 H new ATOM 0 HA GLN A 25 11.079 15.754 3.826 1.00 0.00 H new ATOM 0 HB2 GLN A 25 12.987 14.381 2.128 1.00 0.00 H new ATOM 0 HB3 GLN A 25 11.442 14.453 1.304 1.00 0.00 H new ATOM 0 HG2 GLN A 25 11.320 16.936 1.898 1.00 0.00 H new ATOM 0 HG3 GLN A 25 12.948 16.814 2.535 1.00 0.00 H new ATOM 0 HE21 GLN A 25 12.296 18.418 0.272 1.00 0.00 H new ATOM 0 HE22 GLN A 25 13.124 17.725 -1.126 1.00 0.00 H new ATOM 415 N LYS A 31 2.159 12.205 3.384 1.00 0.00 N ATOM 416 CA LYS A 31 2.550 12.332 4.815 1.00 0.00 C ATOM 417 C LYS A 31 4.032 12.696 4.897 1.00 0.00 C ATOM 418 O LYS A 31 4.662 12.998 3.904 1.00 0.00 O ATOM 419 CB LYS A 31 2.301 11.000 5.539 1.00 0.00 C ATOM 420 CG LYS A 31 3.370 9.968 5.144 1.00 0.00 C ATOM 421 CD LYS A 31 3.490 8.903 6.240 1.00 0.00 C ATOM 422 CE LYS A 31 3.858 9.570 7.568 1.00 0.00 C ATOM 423 NZ LYS A 31 5.191 9.077 8.015 1.00 0.00 N ATOM 0 HA LYS A 31 1.955 13.111 5.291 1.00 0.00 H new ATOM 0 HB2 LYS A 31 2.318 11.156 6.618 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.310 10.622 5.287 1.00 0.00 H new ATOM 0 HG2 LYS A 31 3.105 9.500 4.196 1.00 0.00 H new ATOM 0 HG3 LYS A 31 4.330 10.463 4.997 1.00 0.00 H new ATOM 0 HD2 LYS A 31 2.548 8.364 6.341 1.00 0.00 H new ATOM 0 HD3 LYS A 31 4.249 8.170 5.967 1.00 0.00 H new ATOM 0 HE2 LYS A 31 3.879 10.653 7.450 1.00 0.00 H new ATOM 0 HE3 LYS A 31 3.103 9.346 8.322 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 5.211 9.023 9.053 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 5.364 8.132 7.616 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 5.930 9.731 7.688 1.00 0.00 H new ATOM 437 N ALA A 32 4.599 12.654 6.069 1.00 0.00 N ATOM 438 CA ALA A 32 6.042 12.980 6.208 1.00 0.00 C ATOM 439 C ALA A 32 6.779 11.751 6.739 1.00 0.00 C ATOM 440 O ALA A 32 6.974 11.596 7.926 1.00 0.00 O ATOM 441 CB ALA A 32 6.215 14.143 7.185 1.00 0.00 C ATOM 0 H ALA A 32 4.124 12.408 6.937 1.00 0.00 H new ATOM 0 HA ALA A 32 6.450 13.265 5.238 1.00 0.00 H new ATOM 0 HB1 ALA A 32 7.274 14.380 7.285 1.00 0.00 H new ATOM 0 HB2 ALA A 32 5.682 15.016 6.809 1.00 0.00 H new ATOM 0 HB3 ALA A 32 5.812 13.863 8.159 1.00 0.00 H new ATOM 447 N LYS A 33 7.183 10.870 5.868 1.00 0.00 N ATOM 448 CA LYS A 33 7.901 9.648 6.325 1.00 0.00 C ATOM 449 C LYS A 33 9.364 9.733 5.891 1.00 0.00 C ATOM 450 O LYS A 33 9.794 10.716 5.321 1.00 0.00 O ATOM 451 CB LYS A 33 7.253 8.414 5.696 1.00 0.00 C ATOM 452 CG LYS A 33 7.510 8.418 4.187 1.00 0.00 C ATOM 453 CD LYS A 33 6.807 7.221 3.546 1.00 0.00 C ATOM 454 CE LYS A 33 7.808 6.079 3.369 1.00 0.00 C ATOM 455 NZ LYS A 33 7.355 4.897 4.157 1.00 0.00 N ATOM 0 H LYS A 33 7.047 10.943 4.860 1.00 0.00 H new ATOM 0 HA LYS A 33 7.845 9.573 7.411 1.00 0.00 H new ATOM 0 HB2 LYS A 33 7.661 7.508 6.143 1.00 0.00 H new ATOM 0 HB3 LYS A 33 6.181 8.412 5.893 1.00 0.00 H new ATOM 0 HG2 LYS A 33 7.144 9.346 3.748 1.00 0.00 H new ATOM 0 HG3 LYS A 33 8.581 8.372 3.990 1.00 0.00 H new ATOM 0 HD2 LYS A 33 5.975 6.896 4.171 1.00 0.00 H new ATOM 0 HD3 LYS A 33 6.388 7.505 2.581 1.00 0.00 H new ATOM 0 HE2 LYS A 33 7.894 5.816 2.315 1.00 0.00 H new ATOM 0 HE3 LYS A 33 8.798 6.393 3.701 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 8.182 4.339 4.452 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 6.837 5.219 4.999 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 6.730 4.308 3.571 1.00 0.00 H new ATOM 469 N VAL A 34 10.133 8.712 6.151 1.00 0.00 N ATOM 470 CA VAL A 34 11.564 8.750 5.742 1.00 0.00 C ATOM 471 C VAL A 34 11.687 8.391 4.268 1.00 0.00 C ATOM 472 O VAL A 34 11.016 7.512 3.767 1.00 0.00 O ATOM 473 CB VAL A 34 12.385 7.758 6.556 1.00 0.00 C ATOM 474 CG1 VAL A 34 11.984 6.339 6.201 1.00 0.00 C ATOM 475 CG2 VAL A 34 13.849 7.937 6.200 1.00 0.00 C ATOM 0 H VAL A 34 9.835 7.860 6.625 1.00 0.00 H new ATOM 0 HA VAL A 34 11.941 9.757 5.918 1.00 0.00 H new ATOM 0 HB VAL A 34 12.214 7.934 7.618 1.00 0.00 H new ATOM 0 HG11 VAL A 34 12.576 5.636 6.787 1.00 0.00 H new ATOM 0 HG12 VAL A 34 10.926 6.194 6.420 1.00 0.00 H new ATOM 0 HG13 VAL A 34 12.161 6.165 5.140 1.00 0.00 H new ATOM 0 HG21 VAL A 34 14.452 7.234 6.775 1.00 0.00 H new ATOM 0 HG22 VAL A 34 13.990 7.751 5.135 1.00 0.00 H new ATOM 0 HG23 VAL A 34 14.158 8.956 6.434 1.00 0.00 H new ATOM 485 N LEU A 35 12.550 9.068 3.574 1.00 0.00 N ATOM 486 CA LEU A 35 12.755 8.799 2.146 1.00 0.00 C ATOM 487 C LEU A 35 14.068 8.043 2.030 1.00 0.00 C ATOM 488 O LEU A 35 14.252 7.178 1.198 1.00 0.00 O ATOM 489 CB LEU A 35 12.818 10.168 1.483 1.00 0.00 C ATOM 490 CG LEU A 35 14.239 10.540 1.095 1.00 0.00 C ATOM 491 CD1 LEU A 35 14.678 9.706 -0.107 1.00 0.00 C ATOM 492 CD2 LEU A 35 14.275 12.027 0.752 1.00 0.00 C ATOM 0 H LEU A 35 13.133 9.814 3.954 1.00 0.00 H new ATOM 0 HA LEU A 35 11.974 8.202 1.675 1.00 0.00 H new ATOM 0 HB2 LEU A 35 12.186 10.172 0.595 1.00 0.00 H new ATOM 0 HB3 LEU A 35 12.418 10.920 2.163 1.00 0.00 H new ATOM 0 HG LEU A 35 14.921 10.340 1.921 1.00 0.00 H new ATOM 0 HD11 LEU A 35 15.698 9.975 -0.383 1.00 0.00 H new ATOM 0 HD12 LEU A 35 14.639 8.648 0.151 1.00 0.00 H new ATOM 0 HD13 LEU A 35 14.011 9.900 -0.947 1.00 0.00 H new ATOM 0 HD21 LEU A 35 15.289 12.311 0.471 1.00 0.00 H new ATOM 0 HD22 LEU A 35 13.599 12.225 -0.080 1.00 0.00 H new ATOM 0 HD23 LEU A 35 13.963 12.608 1.620 1.00 0.00 H new ATOM 504 N GLN A 36 14.975 8.390 2.890 1.00 0.00 N ATOM 505 CA GLN A 36 16.308 7.719 2.884 1.00 0.00 C ATOM 506 C GLN A 36 16.398 6.740 4.060 1.00 0.00 C ATOM 507 O GLN A 36 15.937 7.025 5.140 1.00 0.00 O ATOM 508 CB GLN A 36 17.433 8.747 3.014 1.00 0.00 C ATOM 509 CG GLN A 36 18.430 8.551 1.883 1.00 0.00 C ATOM 510 CD GLN A 36 19.809 8.235 2.465 1.00 0.00 C ATOM 511 OE1 GLN A 36 20.101 7.100 2.785 1.00 0.00 O ATOM 512 NE2 GLN A 36 20.675 9.199 2.617 1.00 0.00 N ATOM 0 H GLN A 36 14.856 9.111 3.601 1.00 0.00 H new ATOM 0 HA GLN A 36 16.417 7.186 1.939 1.00 0.00 H new ATOM 0 HB2 GLN A 36 17.023 9.757 2.981 1.00 0.00 H new ATOM 0 HB3 GLN A 36 17.932 8.636 3.977 1.00 0.00 H new ATOM 0 HG2 GLN A 36 18.103 7.739 1.233 1.00 0.00 H new ATOM 0 HG3 GLN A 36 18.480 9.450 1.269 1.00 0.00 H new ATOM 0 HE21 GLN A 36 20.430 10.152 2.348 1.00 0.00 H new ATOM 0 HE22 GLN A 36 21.597 9.000 3.004 1.00 0.00 H new ATOM 521 N PRO A 37 17.000 5.612 3.811 1.00 0.00 N ATOM 522 CA PRO A 37 17.176 4.564 4.825 1.00 0.00 C ATOM 523 C PRO A 37 18.363 4.889 5.715 1.00 0.00 C ATOM 524 O PRO A 37 18.219 5.374 6.819 1.00 0.00 O ATOM 525 CB PRO A 37 17.468 3.312 3.996 1.00 0.00 C ATOM 526 CG PRO A 37 18.015 3.815 2.637 1.00 0.00 C ATOM 527 CD PRO A 37 17.567 5.282 2.498 1.00 0.00 C ATOM 0 HA PRO A 37 16.312 4.453 5.480 1.00 0.00 H new ATOM 0 HB2 PRO A 37 18.196 2.674 4.497 1.00 0.00 H new ATOM 0 HB3 PRO A 37 16.565 2.717 3.857 1.00 0.00 H new ATOM 0 HG2 PRO A 37 19.102 3.737 2.604 1.00 0.00 H new ATOM 0 HG3 PRO A 37 17.627 3.212 1.816 1.00 0.00 H new ATOM 0 HD2 PRO A 37 18.406 5.933 2.252 1.00 0.00 H new ATOM 0 HD3 PRO A 37 16.829 5.399 1.705 1.00 0.00 H new ATOM 535 N GLU A 38 19.540 4.634 5.239 1.00 0.00 N ATOM 536 CA GLU A 38 20.735 4.936 6.052 1.00 0.00 C ATOM 537 C GLU A 38 21.162 6.375 5.788 1.00 0.00 C ATOM 538 O GLU A 38 22.288 6.632 5.409 1.00 0.00 O ATOM 539 CB GLU A 38 21.871 3.981 5.681 1.00 0.00 C ATOM 540 CG GLU A 38 21.810 2.738 6.571 1.00 0.00 C ATOM 541 CD GLU A 38 22.310 1.523 5.788 1.00 0.00 C ATOM 542 OE1 GLU A 38 23.222 1.690 4.995 1.00 0.00 O ATOM 543 OE2 GLU A 38 21.772 0.448 5.993 1.00 0.00 O ATOM 0 H GLU A 38 19.726 4.229 4.321 1.00 0.00 H new ATOM 0 HA GLU A 38 20.501 4.810 7.109 1.00 0.00 H new ATOM 0 HB2 GLU A 38 21.790 3.694 4.633 1.00 0.00 H new ATOM 0 HB3 GLU A 38 22.833 4.480 5.802 1.00 0.00 H new ATOM 0 HG2 GLU A 38 22.420 2.886 7.462 1.00 0.00 H new ATOM 0 HG3 GLU A 38 20.788 2.570 6.909 1.00 0.00 H new ATOM 550 N THR A 39 20.297 7.331 6.025 1.00 0.00 N ATOM 551 CA THR A 39 20.732 8.745 5.818 1.00 0.00 C ATOM 552 C THR A 39 21.998 8.981 6.649 1.00 0.00 C ATOM 553 O THR A 39 21.969 9.040 7.863 1.00 0.00 O ATOM 554 CB THR A 39 19.631 9.726 6.233 1.00 0.00 C ATOM 555 OG1 THR A 39 19.897 10.984 5.644 1.00 0.00 O ATOM 556 CG2 THR A 39 19.598 9.862 7.757 1.00 0.00 C ATOM 0 H THR A 39 19.337 7.200 6.343 1.00 0.00 H new ATOM 0 HA THR A 39 20.936 8.914 4.761 1.00 0.00 H new ATOM 0 HB THR A 39 18.663 9.356 5.896 1.00 0.00 H new ATOM 0 HG1 THR A 39 19.911 10.892 4.668 1.00 0.00 H new ATOM 0 HG21 THR A 39 18.812 10.561 8.043 1.00 0.00 H new ATOM 0 HG22 THR A 39 19.398 8.889 8.205 1.00 0.00 H new ATOM 0 HG23 THR A 39 20.560 10.233 8.110 1.00 0.00 H new ATOM 564 N ASP A 40 23.116 9.116 5.993 1.00 0.00 N ATOM 565 CA ASP A 40 24.385 9.356 6.728 1.00 0.00 C ATOM 566 C ASP A 40 24.566 10.858 6.908 1.00 0.00 C ATOM 567 O ASP A 40 25.359 11.307 7.712 1.00 0.00 O ATOM 568 CB ASP A 40 25.554 8.787 5.939 1.00 0.00 C ATOM 569 CG ASP A 40 26.344 7.817 6.821 1.00 0.00 C ATOM 570 OD1 ASP A 40 25.837 6.737 7.081 1.00 0.00 O ATOM 571 OD2 ASP A 40 27.441 8.168 7.219 1.00 0.00 O ATOM 0 H ASP A 40 23.204 9.070 4.978 1.00 0.00 H new ATOM 0 HA ASP A 40 24.349 8.867 7.701 1.00 0.00 H new ATOM 0 HB2 ASP A 40 25.190 8.272 5.050 1.00 0.00 H new ATOM 0 HB3 ASP A 40 26.202 9.594 5.597 1.00 0.00 H new ATOM 576 N LEU A 41 23.832 11.638 6.160 1.00 0.00 N ATOM 577 CA LEU A 41 23.948 13.117 6.279 1.00 0.00 C ATOM 578 C LEU A 41 24.064 13.505 7.754 1.00 0.00 C ATOM 579 O LEU A 41 23.727 12.732 8.630 1.00 0.00 O ATOM 580 CB LEU A 41 22.717 13.800 5.654 1.00 0.00 C ATOM 581 CG LEU A 41 21.438 13.027 5.978 1.00 0.00 C ATOM 582 CD1 LEU A 41 21.000 13.270 7.412 1.00 0.00 C ATOM 583 CD2 LEU A 41 20.306 13.494 5.064 1.00 0.00 C ATOM 0 H LEU A 41 23.155 11.312 5.470 1.00 0.00 H new ATOM 0 HA LEU A 41 24.840 13.447 5.746 1.00 0.00 H new ATOM 0 HB2 LEU A 41 22.634 14.821 6.028 1.00 0.00 H new ATOM 0 HB3 LEU A 41 22.843 13.866 4.573 1.00 0.00 H new ATOM 0 HG LEU A 41 21.648 11.968 5.832 1.00 0.00 H new ATOM 0 HD11 LEU A 41 20.088 12.708 7.614 1.00 0.00 H new ATOM 0 HD12 LEU A 41 21.786 12.943 8.093 1.00 0.00 H new ATOM 0 HD13 LEU A 41 20.811 14.333 7.559 1.00 0.00 H new ATOM 0 HD21 LEU A 41 19.397 12.940 5.299 1.00 0.00 H new ATOM 0 HD22 LEU A 41 20.132 14.559 5.216 1.00 0.00 H new ATOM 0 HD23 LEU A 41 20.581 13.316 4.024 1.00 0.00 H new ATOM 595 N PRO A 42 24.552 14.692 7.984 1.00 0.00 N ATOM 596 CA PRO A 42 24.736 15.229 9.341 1.00 0.00 C ATOM 597 C PRO A 42 23.429 15.848 9.842 1.00 0.00 C ATOM 598 O PRO A 42 23.393 16.480 10.878 1.00 0.00 O ATOM 599 CB PRO A 42 25.777 16.330 9.144 1.00 0.00 C ATOM 600 CG PRO A 42 25.676 16.757 7.658 1.00 0.00 C ATOM 601 CD PRO A 42 24.985 15.605 6.910 1.00 0.00 C ATOM 0 HA PRO A 42 25.033 14.470 10.064 1.00 0.00 H new ATOM 0 HB2 PRO A 42 25.582 17.174 9.806 1.00 0.00 H new ATOM 0 HB3 PRO A 42 26.778 15.966 9.378 1.00 0.00 H new ATOM 0 HG2 PRO A 42 25.104 17.680 7.559 1.00 0.00 H new ATOM 0 HG3 PRO A 42 26.665 16.949 7.243 1.00 0.00 H new ATOM 0 HD2 PRO A 42 24.138 15.961 6.323 1.00 0.00 H new ATOM 0 HD3 PRO A 42 25.668 15.112 6.218 1.00 0.00 H new ATOM 609 N CYS A 43 22.362 15.706 9.101 1.00 0.00 N ATOM 610 CA CYS A 43 21.080 16.335 9.544 1.00 0.00 C ATOM 611 C CYS A 43 20.188 15.338 10.307 1.00 0.00 C ATOM 612 O CYS A 43 19.196 15.728 10.894 1.00 0.00 O ATOM 613 CB CYS A 43 20.295 16.905 8.347 1.00 0.00 C ATOM 614 SG CYS A 43 21.290 16.913 6.825 1.00 0.00 S ATOM 0 H CYS A 43 22.320 15.191 8.222 1.00 0.00 H new ATOM 0 HA CYS A 43 21.349 17.149 10.217 1.00 0.00 H new ATOM 0 HB2 CYS A 43 19.394 16.312 8.189 1.00 0.00 H new ATOM 0 HB3 CYS A 43 19.972 17.921 8.575 1.00 0.00 H new ATOM 619 N ALA A 44 20.493 14.063 10.312 1.00 0.00 N ATOM 620 CA ALA A 44 19.601 13.117 11.043 1.00 0.00 C ATOM 621 C ALA A 44 20.106 12.940 12.466 1.00 0.00 C ATOM 622 O ALA A 44 19.422 12.409 13.320 1.00 0.00 O ATOM 623 CB ALA A 44 19.536 11.770 10.314 1.00 0.00 C ATOM 0 H ALA A 44 21.302 13.646 9.852 1.00 0.00 H new ATOM 0 HA ALA A 44 18.592 13.527 11.077 1.00 0.00 H new ATOM 0 HB1 ALA A 44 18.881 11.092 10.861 1.00 0.00 H new ATOM 0 HB2 ALA A 44 19.145 11.919 9.308 1.00 0.00 H new ATOM 0 HB3 ALA A 44 20.536 11.340 10.255 1.00 0.00 H new ATOM 629 N LYS A 45 21.278 13.428 12.744 1.00 0.00 N ATOM 630 CA LYS A 45 21.807 13.346 14.103 1.00 0.00 C ATOM 631 C LYS A 45 20.870 14.145 14.980 1.00 0.00 C ATOM 632 O LYS A 45 20.456 13.731 16.044 1.00 0.00 O ATOM 633 CB LYS A 45 23.162 14.007 14.087 1.00 0.00 C ATOM 634 CG LYS A 45 24.191 13.123 14.793 1.00 0.00 C ATOM 635 CD LYS A 45 25.602 13.607 14.449 1.00 0.00 C ATOM 636 CE LYS A 45 26.456 12.415 14.012 1.00 0.00 C ATOM 637 NZ LYS A 45 26.272 12.182 12.551 1.00 0.00 N ATOM 0 H LYS A 45 21.891 13.884 12.069 1.00 0.00 H new ATOM 0 HA LYS A 45 21.890 12.321 14.465 1.00 0.00 H new ATOM 0 HB2 LYS A 45 23.473 14.189 13.058 1.00 0.00 H new ATOM 0 HB3 LYS A 45 23.107 14.978 14.580 1.00 0.00 H new ATOM 0 HG2 LYS A 45 24.036 13.157 15.871 1.00 0.00 H new ATOM 0 HG3 LYS A 45 24.066 12.085 14.486 1.00 0.00 H new ATOM 0 HD2 LYS A 45 25.559 14.349 13.652 1.00 0.00 H new ATOM 0 HD3 LYS A 45 26.053 14.093 15.314 1.00 0.00 H new ATOM 0 HE2 LYS A 45 27.506 12.606 14.231 1.00 0.00 H new ATOM 0 HE3 LYS A 45 26.171 11.525 14.572 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 26.852 11.372 12.253 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 25.271 11.982 12.355 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 26.565 13.030 12.025 1.00 0.00 H new ATOM 651 N ASP A 46 20.525 15.298 14.496 1.00 0.00 N ATOM 652 CA ASP A 46 19.595 16.177 15.230 1.00 0.00 C ATOM 653 C ASP A 46 18.167 15.716 14.950 1.00 0.00 C ATOM 654 O ASP A 46 17.300 15.787 15.798 1.00 0.00 O ATOM 655 CB ASP A 46 19.774 17.616 14.769 1.00 0.00 C ATOM 656 CG ASP A 46 20.369 18.448 15.907 1.00 0.00 C ATOM 657 OD1 ASP A 46 19.827 18.395 16.999 1.00 0.00 O ATOM 658 OD2 ASP A 46 21.357 19.122 15.667 1.00 0.00 O ATOM 0 H ASP A 46 20.856 15.672 13.607 1.00 0.00 H new ATOM 0 HA ASP A 46 19.799 16.125 16.300 1.00 0.00 H new ATOM 0 HB2 ASP A 46 20.429 17.651 13.898 1.00 0.00 H new ATOM 0 HB3 ASP A 46 18.814 18.033 14.463 1.00 0.00 H new ATOM 663 N ALA A 47 17.920 15.233 13.760 1.00 0.00 N ATOM 664 CA ALA A 47 16.552 14.755 13.420 1.00 0.00 C ATOM 665 C ALA A 47 16.060 13.816 14.523 1.00 0.00 C ATOM 666 O ALA A 47 14.882 13.746 14.813 1.00 0.00 O ATOM 667 CB ALA A 47 16.590 13.984 12.101 1.00 0.00 C ATOM 0 H ALA A 47 18.608 15.150 13.011 1.00 0.00 H new ATOM 0 HA ALA A 47 15.884 15.611 13.327 1.00 0.00 H new ATOM 0 HB1 ALA A 47 15.587 13.635 11.854 1.00 0.00 H new ATOM 0 HB2 ALA A 47 16.952 14.638 11.308 1.00 0.00 H new ATOM 0 HB3 ALA A 47 17.258 13.128 12.199 1.00 0.00 H new ATOM 673 N ALA A 48 16.953 13.084 15.137 1.00 0.00 N ATOM 674 CA ALA A 48 16.533 12.148 16.213 1.00 0.00 C ATOM 675 C ALA A 48 15.840 12.936 17.323 1.00 0.00 C ATOM 676 O ALA A 48 14.800 12.549 17.818 1.00 0.00 O ATOM 677 CB ALA A 48 17.765 11.442 16.775 1.00 0.00 C ATOM 0 H ALA A 48 17.953 13.096 14.938 1.00 0.00 H new ATOM 0 HA ALA A 48 15.843 11.406 15.810 1.00 0.00 H new ATOM 0 HB1 ALA A 48 17.462 10.754 17.565 1.00 0.00 H new ATOM 0 HB2 ALA A 48 18.260 10.885 15.979 1.00 0.00 H new ATOM 0 HB3 ALA A 48 18.454 12.182 17.183 1.00 0.00 H new ATOM 683 N ASP A 49 16.412 14.037 17.717 1.00 0.00 N ATOM 684 CA ASP A 49 15.797 14.853 18.789 1.00 0.00 C ATOM 685 C ASP A 49 14.823 15.862 18.176 1.00 0.00 C ATOM 686 O ASP A 49 14.220 16.656 18.871 1.00 0.00 O ATOM 687 CB ASP A 49 16.891 15.600 19.555 1.00 0.00 C ATOM 688 CG ASP A 49 16.951 15.083 20.993 1.00 0.00 C ATOM 689 OD1 ASP A 49 16.930 13.876 21.169 1.00 0.00 O ATOM 690 OD2 ASP A 49 17.019 15.902 21.895 1.00 0.00 O ATOM 0 H ASP A 49 17.284 14.406 17.338 1.00 0.00 H new ATOM 0 HA ASP A 49 15.256 14.199 19.473 1.00 0.00 H new ATOM 0 HB2 ASP A 49 17.854 15.457 19.066 1.00 0.00 H new ATOM 0 HB3 ASP A 49 16.687 16.671 19.550 1.00 0.00 H new ATOM 695 N SER A 50 14.663 15.842 16.880 1.00 0.00 N ATOM 696 CA SER A 50 13.730 16.805 16.231 1.00 0.00 C ATOM 697 C SER A 50 12.417 16.097 15.882 1.00 0.00 C ATOM 698 O SER A 50 11.391 16.343 16.482 1.00 0.00 O ATOM 699 CB SER A 50 14.373 17.360 14.957 1.00 0.00 C ATOM 700 OG SER A 50 14.235 18.775 14.941 1.00 0.00 O ATOM 0 H SER A 50 15.138 15.201 16.244 1.00 0.00 H new ATOM 0 HA SER A 50 13.522 17.626 16.918 1.00 0.00 H new ATOM 0 HB2 SER A 50 15.427 17.085 14.918 1.00 0.00 H new ATOM 0 HB3 SER A 50 13.898 16.926 14.077 1.00 0.00 H new ATOM 0 HG SER A 50 14.647 19.135 14.128 1.00 0.00 H new ATOM 706 N CYS A 51 12.439 15.221 14.913 1.00 0.00 N ATOM 707 CA CYS A 51 11.189 14.503 14.529 1.00 0.00 C ATOM 708 C CYS A 51 10.515 13.935 15.784 1.00 0.00 C ATOM 709 O CYS A 51 11.081 13.096 16.457 1.00 0.00 O ATOM 710 CB CYS A 51 11.530 13.355 13.576 1.00 0.00 C ATOM 711 SG CYS A 51 10.027 12.417 13.200 1.00 0.00 S ATOM 0 H CYS A 51 13.267 14.972 14.372 1.00 0.00 H new ATOM 0 HA CYS A 51 10.512 15.200 14.035 1.00 0.00 H new ATOM 0 HB2 CYS A 51 11.966 13.748 12.657 1.00 0.00 H new ATOM 0 HB3 CYS A 51 12.276 12.702 14.029 1.00 0.00 H new ATOM 0 HG CYS A 51 9.187 13.180 12.565 1.00 0.00 H new ATOM 716 N PRO A 52 9.325 14.405 16.065 1.00 0.00 N ATOM 717 CA PRO A 52 8.556 13.952 17.236 1.00 0.00 C ATOM 718 C PRO A 52 7.904 12.595 16.955 1.00 0.00 C ATOM 719 O PRO A 52 7.545 11.871 17.862 1.00 0.00 O ATOM 720 CB PRO A 52 7.493 15.040 17.410 1.00 0.00 C ATOM 721 CG PRO A 52 7.346 15.731 16.034 1.00 0.00 C ATOM 722 CD PRO A 52 8.636 15.428 15.250 1.00 0.00 C ATOM 0 HA PRO A 52 9.171 13.816 18.126 1.00 0.00 H new ATOM 0 HB2 PRO A 52 6.545 14.609 17.731 1.00 0.00 H new ATOM 0 HB3 PRO A 52 7.792 15.757 18.175 1.00 0.00 H new ATOM 0 HG2 PRO A 52 6.472 15.354 15.503 1.00 0.00 H new ATOM 0 HG3 PRO A 52 7.208 16.806 16.153 1.00 0.00 H new ATOM 0 HD2 PRO A 52 8.416 15.057 14.249 1.00 0.00 H new ATOM 0 HD3 PRO A 52 9.249 16.322 15.131 1.00 0.00 H new ATOM 730 N THR A 53 7.743 12.242 15.707 1.00 0.00 N ATOM 731 CA THR A 53 7.109 10.934 15.388 1.00 0.00 C ATOM 732 C THR A 53 8.137 9.816 15.449 1.00 0.00 C ATOM 733 O THR A 53 7.831 8.695 15.097 1.00 0.00 O ATOM 734 CB THR A 53 6.444 10.985 14.008 1.00 0.00 C ATOM 735 OG1 THR A 53 5.575 9.868 13.880 1.00 0.00 O ATOM 736 CG2 THR A 53 7.486 10.948 12.892 1.00 0.00 C ATOM 0 H THR A 53 8.022 12.801 14.901 1.00 0.00 H new ATOM 0 HA THR A 53 6.339 10.730 16.132 1.00 0.00 H new ATOM 0 HB THR A 53 5.886 11.917 13.920 1.00 0.00 H new ATOM 0 HG1 THR A 53 6.062 9.047 14.104 1.00 0.00 H new ATOM 0 HG21 THR A 53 6.985 10.985 11.925 1.00 0.00 H new ATOM 0 HG22 THR A 53 8.153 11.805 12.988 1.00 0.00 H new ATOM 0 HG23 THR A 53 8.065 10.027 12.965 1.00 0.00 H new ATOM 744 N GLY A 54 9.349 10.102 15.905 1.00 0.00 N ATOM 745 CA GLY A 54 10.402 9.030 15.986 1.00 0.00 C ATOM 746 C GLY A 54 10.145 8.058 14.848 1.00 0.00 C ATOM 747 O GLY A 54 10.089 6.857 15.018 1.00 0.00 O ATOM 0 H GLY A 54 9.647 11.025 16.221 1.00 0.00 H new ATOM 0 HA2 GLY A 54 11.399 9.463 15.904 1.00 0.00 H new ATOM 0 HA3 GLY A 54 10.356 8.518 16.947 1.00 0.00 H new ATOM 751 N ALA A 55 9.925 8.607 13.693 1.00 0.00 N ATOM 752 CA ALA A 55 9.591 7.781 12.517 1.00 0.00 C ATOM 753 C ALA A 55 10.868 7.378 11.766 1.00 0.00 C ATOM 754 O ALA A 55 10.858 6.471 10.962 1.00 0.00 O ATOM 755 CB ALA A 55 8.631 8.592 11.648 1.00 0.00 C ATOM 0 H ALA A 55 9.964 9.611 13.515 1.00 0.00 H new ATOM 0 HA ALA A 55 9.107 6.849 12.810 1.00 0.00 H new ATOM 0 HB1 ALA A 55 8.361 8.012 10.766 1.00 0.00 H new ATOM 0 HB2 ALA A 55 7.732 8.825 12.219 1.00 0.00 H new ATOM 0 HB3 ALA A 55 9.115 9.519 11.339 1.00 0.00 H new ATOM 761 N ILE A 56 11.976 7.999 12.070 1.00 0.00 N ATOM 762 CA ILE A 56 13.252 7.613 11.442 1.00 0.00 C ATOM 763 C ILE A 56 14.059 6.895 12.523 1.00 0.00 C ATOM 764 O ILE A 56 14.938 7.464 13.138 1.00 0.00 O ATOM 765 CB ILE A 56 13.990 8.858 10.950 1.00 0.00 C ATOM 766 CG1 ILE A 56 14.257 9.822 12.113 1.00 0.00 C ATOM 767 CG2 ILE A 56 13.136 9.546 9.886 1.00 0.00 C ATOM 768 CD1 ILE A 56 14.532 11.220 11.558 1.00 0.00 C ATOM 0 H ILE A 56 12.042 8.767 12.738 1.00 0.00 H new ATOM 0 HA ILE A 56 13.098 6.967 10.578 1.00 0.00 H new ATOM 0 HB ILE A 56 14.950 8.566 10.525 1.00 0.00 H new ATOM 0 HG12 ILE A 56 13.398 9.847 12.784 1.00 0.00 H new ATOM 0 HG13 ILE A 56 15.109 9.477 12.698 1.00 0.00 H new ATOM 0 HG21 ILE A 56 13.651 10.437 9.526 1.00 0.00 H new ATOM 0 HG22 ILE A 56 12.970 8.862 9.054 1.00 0.00 H new ATOM 0 HG23 ILE A 56 12.177 9.831 10.318 1.00 0.00 H new ATOM 0 HD11 ILE A 56 14.722 11.908 12.382 1.00 0.00 H new ATOM 0 HD12 ILE A 56 15.404 11.187 10.904 1.00 0.00 H new ATOM 0 HD13 ILE A 56 13.666 11.563 10.991 1.00 0.00 H new ATOM 780 N SER A 57 13.750 5.648 12.781 1.00 0.00 N ATOM 781 CA SER A 57 14.484 4.914 13.840 1.00 0.00 C ATOM 782 C SER A 57 15.728 4.271 13.252 1.00 0.00 C ATOM 783 O SER A 57 15.657 3.414 12.404 1.00 0.00 O ATOM 784 CB SER A 57 13.591 3.851 14.469 1.00 0.00 C ATOM 785 OG SER A 57 13.537 4.055 15.874 1.00 0.00 O ATOM 0 H SER A 57 13.024 5.115 12.303 1.00 0.00 H new ATOM 0 HA SER A 57 14.779 5.620 14.616 1.00 0.00 H new ATOM 0 HB2 SER A 57 12.589 3.903 14.044 1.00 0.00 H new ATOM 0 HB3 SER A 57 13.979 2.857 14.249 1.00 0.00 H new ATOM 0 HG SER A 57 12.962 3.374 16.282 1.00 0.00 H new ATOM 791 N VAL A 58 16.859 4.659 13.761 1.00 0.00 N ATOM 792 CA VAL A 58 18.152 4.124 13.339 1.00 0.00 C ATOM 793 C VAL A 58 18.493 2.842 14.052 1.00 0.00 C ATOM 794 O VAL A 58 18.668 2.772 15.252 1.00 0.00 O ATOM 795 CB VAL A 58 19.191 5.155 13.685 1.00 0.00 C ATOM 796 CG1 VAL A 58 19.071 5.478 15.176 1.00 0.00 C ATOM 797 CG2 VAL A 58 20.575 4.609 13.370 1.00 0.00 C ATOM 0 H VAL A 58 16.928 5.366 14.493 1.00 0.00 H new ATOM 0 HA VAL A 58 18.117 3.908 12.271 1.00 0.00 H new ATOM 0 HB VAL A 58 19.038 6.062 13.100 1.00 0.00 H new ATOM 0 HG11 VAL A 58 19.817 6.225 15.448 1.00 0.00 H new ATOM 0 HG12 VAL A 58 18.075 5.868 15.385 1.00 0.00 H new ATOM 0 HG13 VAL A 58 19.236 4.572 15.759 1.00 0.00 H new ATOM 0 HG21 VAL A 58 21.327 5.357 13.621 1.00 0.00 H new ATOM 0 HG22 VAL A 58 20.752 3.706 13.955 1.00 0.00 H new ATOM 0 HG23 VAL A 58 20.640 4.372 12.308 1.00 0.00 H new ATOM 807 N GLU A 59 18.688 1.856 13.253 1.00 0.00 N ATOM 808 CA GLU A 59 19.139 0.543 13.739 1.00 0.00 C ATOM 809 C GLU A 59 20.411 0.316 12.957 1.00 0.00 C ATOM 810 O GLU A 59 21.465 0.040 13.494 1.00 0.00 O ATOM 811 CB GLU A 59 18.115 -0.535 13.426 1.00 0.00 C ATOM 812 CG GLU A 59 17.352 -0.897 14.699 1.00 0.00 C ATOM 813 CD GLU A 59 17.121 -2.408 14.744 1.00 0.00 C ATOM 814 OE1 GLU A 59 16.423 -2.906 13.877 1.00 0.00 O ATOM 815 OE2 GLU A 59 17.646 -3.041 15.645 1.00 0.00 O ATOM 0 H GLU A 59 18.549 1.906 12.244 1.00 0.00 H new ATOM 0 HA GLU A 59 19.281 0.509 14.819 1.00 0.00 H new ATOM 0 HB2 GLU A 59 17.422 -0.183 12.662 1.00 0.00 H new ATOM 0 HB3 GLU A 59 18.612 -1.418 13.023 1.00 0.00 H new ATOM 0 HG2 GLU A 59 17.915 -0.578 15.576 1.00 0.00 H new ATOM 0 HG3 GLU A 59 16.397 -0.372 14.725 1.00 0.00 H new