USER MOD reduce.3.24.130724 H: found=0, std=0, add=474, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 475 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 2 SER OG : rot 6:sc= 0.892 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 154:sc= -0.0152 (180deg=-0.88) USER MOD Single : A 12 LYS NZ :NH3+ 165:sc= 0 (180deg=-0.241) USER MOD Single : A 13 ASN : amide:sc= -5.9! K(o=-5.9!,f=-1.1) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 91:sc= 1.25 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0.0763 USER MOD Single : A 36 GLN : amide:sc= -10! C(o=-10!,f=-12!) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 ASN : amide:sc= -4.3! C(o=-4.3!,f=-4!) USER MOD Single : A 55 ASN : amide:sc= -6.24! C(o=-6.2!,f=-6.4!) USER MOD Single : A 60 THR OG1 : rot -62:sc= 0.852 USER MOD Single : A 61 SER OG : rot 180:sc= -0.314 USER MOD Single : A 62 CYS SG : rot -87:sc= -0.788 USER MOD ----------------------------------------------------------------- ATOM 11 N SER A 2 -8.231 -9.595 1.412 1.00 0.00 N ATOM 12 CA SER A 2 -8.665 -8.425 2.228 1.00 0.00 C ATOM 13 C SER A 2 -7.851 -7.194 1.832 1.00 0.00 C ATOM 14 O SER A 2 -7.642 -6.300 2.626 1.00 0.00 O ATOM 15 CB SER A 2 -8.437 -8.727 3.714 1.00 0.00 C ATOM 16 OG SER A 2 -8.154 -10.111 3.872 1.00 0.00 O ATOM 0 HA SER A 2 -9.723 -8.233 2.051 1.00 0.00 H new ATOM 0 HB2 SER A 2 -7.610 -8.129 4.096 1.00 0.00 H new ATOM 0 HB3 SER A 2 -9.320 -8.456 4.292 1.00 0.00 H new ATOM 0 HG SER A 2 -8.075 -10.531 2.990 1.00 0.00 H new ATOM 22 N ALA A 3 -7.381 -7.137 0.619 1.00 0.00 N ATOM 23 CA ALA A 3 -6.574 -5.960 0.199 1.00 0.00 C ATOM 24 C ALA A 3 -7.487 -4.763 -0.043 1.00 0.00 C ATOM 25 O ALA A 3 -7.131 -3.632 0.232 1.00 0.00 O ATOM 26 CB ALA A 3 -5.820 -6.287 -1.086 1.00 0.00 C ATOM 0 H ALA A 3 -7.520 -7.850 -0.097 1.00 0.00 H new ATOM 0 HA ALA A 3 -5.863 -5.718 0.989 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -5.230 -5.423 -1.391 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -5.158 -7.136 -0.914 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -6.532 -6.536 -1.873 1.00 0.00 H new ATOM 32 N LYS A 4 -8.672 -4.994 -0.530 1.00 0.00 N ATOM 33 CA LYS A 4 -9.597 -3.856 -0.755 1.00 0.00 C ATOM 34 C LYS A 4 -10.131 -3.421 0.609 1.00 0.00 C ATOM 35 O LYS A 4 -10.366 -2.256 0.860 1.00 0.00 O ATOM 36 CB LYS A 4 -10.737 -4.300 -1.681 1.00 0.00 C ATOM 37 CG LYS A 4 -11.872 -3.261 -1.658 1.00 0.00 C ATOM 38 CD LYS A 4 -12.420 -3.054 -3.077 1.00 0.00 C ATOM 39 CE LYS A 4 -11.500 -2.105 -3.855 1.00 0.00 C ATOM 40 NZ LYS A 4 -11.895 -0.694 -3.577 1.00 0.00 N ATOM 0 H LYS A 4 -9.036 -5.913 -0.780 1.00 0.00 H new ATOM 0 HA LYS A 4 -9.088 -3.019 -1.233 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -10.364 -4.420 -2.698 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -11.116 -5.271 -1.364 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -12.670 -3.596 -0.996 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -11.503 -2.316 -1.260 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -12.490 -4.012 -3.593 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -13.428 -2.642 -3.031 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -10.462 -2.268 -3.565 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -11.568 -2.310 -4.923 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -11.272 -0.049 -4.104 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -12.880 -0.544 -3.875 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -11.809 -0.504 -2.558 1.00 0.00 H new ATOM 54 N ARG A 5 -10.304 -4.358 1.499 1.00 0.00 N ATOM 55 CA ARG A 5 -10.795 -4.019 2.862 1.00 0.00 C ATOM 56 C ARG A 5 -9.706 -3.239 3.592 1.00 0.00 C ATOM 57 O ARG A 5 -9.929 -2.171 4.117 1.00 0.00 O ATOM 58 CB ARG A 5 -11.060 -5.316 3.627 1.00 0.00 C ATOM 59 CG ARG A 5 -11.866 -5.031 4.907 1.00 0.00 C ATOM 60 CD ARG A 5 -10.924 -4.930 6.112 1.00 0.00 C ATOM 61 NE ARG A 5 -11.569 -4.110 7.177 1.00 0.00 N ATOM 62 CZ ARG A 5 -11.091 -4.125 8.391 1.00 0.00 C ATOM 63 NH1 ARG A 5 -10.046 -4.855 8.671 1.00 0.00 N ATOM 64 NH2 ARG A 5 -11.656 -3.408 9.323 1.00 0.00 N ATOM 0 H ARG A 5 -10.125 -5.349 1.339 1.00 0.00 H new ATOM 0 HA ARG A 5 -11.708 -3.427 2.796 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -11.607 -6.014 2.993 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -10.114 -5.793 3.884 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -12.426 -4.102 4.794 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -12.595 -5.825 5.071 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -10.695 -5.925 6.493 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -9.979 -4.478 5.812 1.00 0.00 H new ATOM 0 HE ARG A 5 -12.384 -3.537 6.957 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -9.603 -5.413 7.941 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -9.672 -4.867 9.620 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -12.471 -2.836 9.103 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -11.283 -3.420 10.272 1.00 0.00 H new ATOM 78 N VAL A 6 -8.519 -3.766 3.625 1.00 0.00 N ATOM 79 CA VAL A 6 -7.423 -3.051 4.315 1.00 0.00 C ATOM 80 C VAL A 6 -7.249 -1.699 3.616 1.00 0.00 C ATOM 81 O VAL A 6 -6.805 -0.729 4.197 1.00 0.00 O ATOM 82 CB VAL A 6 -6.143 -3.913 4.232 1.00 0.00 C ATOM 83 CG1 VAL A 6 -5.202 -3.392 3.143 1.00 0.00 C ATOM 84 CG2 VAL A 6 -5.426 -3.919 5.589 1.00 0.00 C ATOM 0 H VAL A 6 -8.263 -4.659 3.204 1.00 0.00 H new ATOM 0 HA VAL A 6 -7.640 -2.880 5.369 1.00 0.00 H new ATOM 0 HB VAL A 6 -6.432 -4.932 3.974 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -4.309 -4.016 3.105 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -5.709 -3.424 2.178 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -4.917 -2.364 3.369 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -4.525 -4.529 5.522 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -5.154 -2.899 5.862 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.089 -4.333 6.349 1.00 0.00 H new ATOM 94 N PHE A 7 -7.629 -1.640 2.371 1.00 0.00 N ATOM 95 CA PHE A 7 -7.523 -0.362 1.613 1.00 0.00 C ATOM 96 C PHE A 7 -8.621 0.587 2.106 1.00 0.00 C ATOM 97 O PHE A 7 -8.352 1.713 2.470 1.00 0.00 O ATOM 98 CB PHE A 7 -7.689 -0.632 0.112 1.00 0.00 C ATOM 99 CG PHE A 7 -7.663 0.644 -0.709 1.00 0.00 C ATOM 100 CD1 PHE A 7 -7.570 1.906 -0.106 1.00 0.00 C ATOM 101 CD2 PHE A 7 -7.773 0.559 -2.104 1.00 0.00 C ATOM 102 CE1 PHE A 7 -7.588 3.052 -0.883 1.00 0.00 C ATOM 103 CE2 PHE A 7 -7.801 1.719 -2.873 1.00 0.00 C ATOM 104 CZ PHE A 7 -7.708 2.966 -2.252 1.00 0.00 C ATOM 0 H PHE A 7 -8.010 -2.425 1.843 1.00 0.00 H new ATOM 0 HA PHE A 7 -6.545 0.091 1.775 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.893 -1.295 -0.226 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -8.631 -1.152 -0.059 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -7.484 1.985 0.968 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -7.836 -0.407 -2.582 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -7.507 4.020 -0.412 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -7.894 1.655 -3.947 1.00 0.00 H new ATOM 0 HZ PHE A 7 -7.730 3.867 -2.848 1.00 0.00 H new ATOM 114 N GLU A 8 -9.854 0.158 2.151 1.00 0.00 N ATOM 115 CA GLU A 8 -10.910 1.087 2.640 1.00 0.00 C ATOM 116 C GLU A 8 -10.440 1.684 3.970 1.00 0.00 C ATOM 117 O GLU A 8 -10.631 2.852 4.245 1.00 0.00 O ATOM 118 CB GLU A 8 -12.250 0.336 2.792 1.00 0.00 C ATOM 119 CG GLU A 8 -12.331 -0.419 4.125 1.00 0.00 C ATOM 120 CD GLU A 8 -13.780 -0.838 4.380 1.00 0.00 C ATOM 121 OE1 GLU A 8 -14.605 -0.608 3.510 1.00 0.00 O ATOM 122 OE2 GLU A 8 -14.041 -1.383 5.441 1.00 0.00 O ATOM 0 H GLU A 8 -10.170 -0.773 1.877 1.00 0.00 H new ATOM 0 HA GLU A 8 -11.076 1.893 1.926 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -13.074 1.046 2.726 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -12.368 -0.368 1.968 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -11.685 -1.297 4.099 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -11.975 0.214 4.937 1.00 0.00 H new ATOM 129 N LYS A 9 -9.816 0.884 4.792 1.00 0.00 N ATOM 130 CA LYS A 9 -9.321 1.392 6.100 1.00 0.00 C ATOM 131 C LYS A 9 -8.217 2.436 5.868 1.00 0.00 C ATOM 132 O LYS A 9 -8.160 3.447 6.542 1.00 0.00 O ATOM 133 CB LYS A 9 -8.762 0.219 6.925 1.00 0.00 C ATOM 134 CG LYS A 9 -9.423 0.189 8.308 1.00 0.00 C ATOM 135 CD LYS A 9 -8.990 1.419 9.119 1.00 0.00 C ATOM 136 CE LYS A 9 -10.129 1.854 10.044 1.00 0.00 C ATOM 137 NZ LYS A 9 -10.712 0.654 10.710 1.00 0.00 N ATOM 0 H LYS A 9 -9.628 -0.102 4.612 1.00 0.00 H new ATOM 0 HA LYS A 9 -10.143 1.858 6.643 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -8.944 -0.722 6.405 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -7.682 0.320 7.031 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -10.508 0.175 8.202 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -9.143 -0.723 8.835 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -8.101 1.186 9.705 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -8.723 2.234 8.447 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -9.757 2.554 10.792 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -10.897 2.376 9.473 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -11.142 0.934 11.615 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -11.439 0.235 10.096 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -9.962 -0.045 10.885 1.00 0.00 H new ATOM 151 N PHE A 10 -7.340 2.208 4.923 1.00 0.00 N ATOM 152 CA PHE A 10 -6.251 3.192 4.662 1.00 0.00 C ATOM 153 C PHE A 10 -6.710 4.227 3.660 1.00 0.00 C ATOM 154 O PHE A 10 -6.157 5.304 3.599 1.00 0.00 O ATOM 155 CB PHE A 10 -5.034 2.466 4.122 1.00 0.00 C ATOM 156 CG PHE A 10 -4.722 1.278 5.008 1.00 0.00 C ATOM 157 CD1 PHE A 10 -4.748 1.419 6.404 1.00 0.00 C ATOM 158 CD2 PHE A 10 -4.397 0.041 4.438 1.00 0.00 C ATOM 159 CE1 PHE A 10 -4.450 0.326 7.226 1.00 0.00 C ATOM 160 CE2 PHE A 10 -4.097 -1.050 5.265 1.00 0.00 C ATOM 161 CZ PHE A 10 -4.121 -0.907 6.656 1.00 0.00 C ATOM 0 H PHE A 10 -7.333 1.383 4.323 1.00 0.00 H new ATOM 0 HA PHE A 10 -5.995 3.694 5.595 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -5.219 2.133 3.101 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -4.180 3.142 4.087 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -4.998 2.373 6.845 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -4.378 -0.072 3.364 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -4.474 0.435 8.300 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -3.846 -2.005 4.827 1.00 0.00 H new ATOM 0 HZ PHE A 10 -3.885 -1.749 7.290 1.00 0.00 H new ATOM 171 N ASP A 11 -7.712 3.942 2.874 1.00 0.00 N ATOM 172 CA ASP A 11 -8.170 4.967 1.909 1.00 0.00 C ATOM 173 C ASP A 11 -8.408 6.249 2.691 1.00 0.00 C ATOM 174 O ASP A 11 -9.518 6.619 3.018 1.00 0.00 O ATOM 175 CB ASP A 11 -9.454 4.499 1.220 1.00 0.00 C ATOM 176 CG ASP A 11 -9.590 5.183 -0.141 1.00 0.00 C ATOM 177 OD1 ASP A 11 -8.932 6.189 -0.346 1.00 0.00 O ATOM 178 OD2 ASP A 11 -10.349 4.687 -0.959 1.00 0.00 O ATOM 0 H ASP A 11 -8.222 3.059 2.861 1.00 0.00 H new ATOM 0 HA ASP A 11 -7.425 5.135 1.131 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -9.436 3.417 1.093 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -10.318 4.732 1.843 1.00 0.00 H new ATOM 183 N LYS A 12 -7.340 6.915 2.978 1.00 0.00 N ATOM 184 CA LYS A 12 -7.391 8.188 3.733 1.00 0.00 C ATOM 185 C LYS A 12 -7.734 9.306 2.758 1.00 0.00 C ATOM 186 O LYS A 12 -8.039 10.420 3.136 1.00 0.00 O ATOM 187 CB LYS A 12 -6.016 8.390 4.365 1.00 0.00 C ATOM 188 CG LYS A 12 -5.367 9.691 3.893 1.00 0.00 C ATOM 189 CD LYS A 12 -3.978 9.797 4.525 1.00 0.00 C ATOM 190 CE LYS A 12 -3.054 10.612 3.618 1.00 0.00 C ATOM 191 NZ LYS A 12 -3.659 11.950 3.366 1.00 0.00 N ATOM 0 H LYS A 12 -6.400 6.622 2.713 1.00 0.00 H new ATOM 0 HA LYS A 12 -8.148 8.181 4.518 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.112 8.403 5.451 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -5.371 7.548 4.112 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -5.291 9.704 2.806 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.980 10.546 4.179 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -4.050 10.270 5.505 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -3.563 8.801 4.681 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -2.076 10.726 4.085 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -2.898 10.088 2.675 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -2.938 12.588 2.973 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -4.443 11.855 2.690 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -4.018 12.342 4.260 1.00 0.00 H new ATOM 205 N ASN A 13 -7.724 8.983 1.500 1.00 0.00 N ATOM 206 CA ASN A 13 -8.087 9.972 0.445 1.00 0.00 C ATOM 207 C ASN A 13 -9.327 9.456 -0.301 1.00 0.00 C ATOM 208 O ASN A 13 -9.675 9.945 -1.355 1.00 0.00 O ATOM 209 CB ASN A 13 -6.921 10.125 -0.536 1.00 0.00 C ATOM 210 CG ASN A 13 -6.251 8.766 -0.745 1.00 0.00 C ATOM 211 OD1 ASN A 13 -5.042 8.680 -0.846 1.00 0.00 O ATOM 212 ND2 ASN A 13 -6.988 7.691 -0.815 1.00 0.00 N ATOM 0 H ASN A 13 -7.475 8.059 1.148 1.00 0.00 H new ATOM 0 HA ASN A 13 -8.300 10.941 0.896 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -7.281 10.515 -1.488 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -6.198 10.844 -0.150 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -6.550 6.780 -0.954 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -8.002 7.761 -0.730 1.00 0.00 H new ATOM 219 N LYS A 14 -9.987 8.461 0.256 1.00 0.00 N ATOM 220 CA LYS A 14 -11.201 7.891 -0.405 1.00 0.00 C ATOM 221 C LYS A 14 -11.017 8.043 -1.908 1.00 0.00 C ATOM 222 O LYS A 14 -11.829 8.617 -2.606 1.00 0.00 O ATOM 223 CB LYS A 14 -12.446 8.650 0.053 1.00 0.00 C ATOM 224 CG LYS A 14 -12.415 8.831 1.581 1.00 0.00 C ATOM 225 CD LYS A 14 -11.911 10.236 1.930 1.00 0.00 C ATOM 226 CE LYS A 14 -12.965 11.285 1.541 1.00 0.00 C ATOM 227 NZ LYS A 14 -12.353 12.275 0.608 1.00 0.00 N ATOM 0 H LYS A 14 -9.733 8.022 1.141 1.00 0.00 H new ATOM 0 HA LYS A 14 -11.328 6.841 -0.141 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -12.490 9.623 -0.437 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -13.343 8.105 -0.239 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -13.412 8.680 1.994 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -11.766 8.080 2.032 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -11.699 10.300 2.997 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -10.976 10.436 1.406 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -13.819 10.801 1.067 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -13.339 11.790 2.432 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -13.063 12.987 0.342 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -11.551 12.744 1.076 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -12.017 11.786 -0.246 1.00 0.00 H new ATOM 241 N ASP A 15 -9.902 7.572 -2.379 1.00 0.00 N ATOM 242 CA ASP A 15 -9.569 7.714 -3.806 1.00 0.00 C ATOM 243 C ASP A 15 -9.670 6.381 -4.513 1.00 0.00 C ATOM 244 O ASP A 15 -9.956 6.345 -5.694 1.00 0.00 O ATOM 245 CB ASP A 15 -8.138 8.252 -3.938 1.00 0.00 C ATOM 246 CG ASP A 15 -8.141 9.780 -3.845 1.00 0.00 C ATOM 247 OD1 ASP A 15 -9.201 10.338 -3.609 1.00 0.00 O ATOM 248 OD2 ASP A 15 -7.085 10.366 -4.011 1.00 0.00 O ATOM 0 H ASP A 15 -9.199 7.087 -1.821 1.00 0.00 H new ATOM 0 HA ASP A 15 -10.275 8.406 -4.265 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -7.510 7.833 -3.152 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -7.709 7.938 -4.890 1.00 0.00 H new ATOM 253 N GLY A 16 -9.378 5.274 -3.873 1.00 0.00 N ATOM 254 CA GLY A 16 -9.411 4.009 -4.636 1.00 0.00 C ATOM 255 C GLY A 16 -7.983 3.812 -5.078 1.00 0.00 C ATOM 256 O GLY A 16 -7.661 3.017 -5.938 1.00 0.00 O ATOM 0 H GLY A 16 -9.127 5.200 -2.887 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -9.756 3.179 -4.019 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -10.087 4.075 -5.488 1.00 0.00 H new ATOM 260 N LYS A 17 -7.128 4.558 -4.428 1.00 0.00 N ATOM 261 CA LYS A 17 -5.694 4.512 -4.684 1.00 0.00 C ATOM 262 C LYS A 17 -4.973 4.998 -3.450 1.00 0.00 C ATOM 263 O LYS A 17 -5.439 5.852 -2.722 1.00 0.00 O ATOM 264 CB LYS A 17 -5.310 5.444 -5.812 1.00 0.00 C ATOM 265 CG LYS A 17 -5.984 5.030 -7.128 1.00 0.00 C ATOM 266 CD LYS A 17 -7.217 5.907 -7.363 1.00 0.00 C ATOM 267 CE LYS A 17 -6.774 7.282 -7.876 1.00 0.00 C ATOM 268 NZ LYS A 17 -6.765 7.276 -9.366 1.00 0.00 N ATOM 0 H LYS A 17 -7.398 5.221 -3.701 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.427 3.488 -4.945 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -5.598 6.464 -5.558 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -4.227 5.440 -5.938 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -5.285 5.136 -7.957 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -6.273 3.980 -7.087 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -7.881 5.434 -8.086 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -7.781 6.017 -6.437 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -7.450 8.054 -7.509 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -5.781 7.521 -7.496 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -6.465 8.208 -9.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -6.103 6.549 -9.706 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -7.721 7.066 -9.718 1.00 0.00 H new ATOM 282 N LEU A 18 -3.833 4.459 -3.231 1.00 0.00 N ATOM 283 CA LEU A 18 -3.023 4.857 -2.075 1.00 0.00 C ATOM 284 C LEU A 18 -1.673 5.349 -2.508 1.00 0.00 C ATOM 285 O LEU A 18 -1.179 5.001 -3.544 1.00 0.00 O ATOM 286 CB LEU A 18 -2.831 3.681 -1.200 1.00 0.00 C ATOM 287 CG LEU A 18 -3.603 3.897 0.063 1.00 0.00 C ATOM 288 CD1 LEU A 18 -5.111 3.942 -0.182 1.00 0.00 C ATOM 289 CD2 LEU A 18 -3.208 2.771 0.977 1.00 0.00 C ATOM 0 H LEU A 18 -3.414 3.739 -3.819 1.00 0.00 H new ATOM 0 HA LEU A 18 -3.541 5.659 -1.549 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -3.172 2.776 -1.702 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -1.773 3.543 -0.978 1.00 0.00 H new ATOM 0 HG LEU A 18 -3.370 4.865 0.507 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -5.629 4.101 0.764 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -5.344 4.759 -0.865 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -5.437 2.999 -0.620 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -3.739 2.868 1.924 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -3.465 1.819 0.513 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.134 2.809 1.157 1.00 0.00 H new ATOM 301 N SER A 19 -1.066 6.125 -1.685 1.00 0.00 N ATOM 302 CA SER A 19 0.279 6.639 -1.985 1.00 0.00 C ATOM 303 C SER A 19 1.252 5.855 -1.139 1.00 0.00 C ATOM 304 O SER A 19 0.894 5.329 -0.103 1.00 0.00 O ATOM 305 CB SER A 19 0.359 8.106 -1.598 1.00 0.00 C ATOM 306 OG SER A 19 -0.825 8.773 -2.023 1.00 0.00 O ATOM 0 H SER A 19 -1.453 6.434 -0.793 1.00 0.00 H new ATOM 0 HA SER A 19 0.505 6.538 -3.047 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.476 8.203 -0.519 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.234 8.567 -2.056 1.00 0.00 H new ATOM 0 HG SER A 19 -1.490 8.749 -1.304 1.00 0.00 H new ATOM 312 N LEU A 20 2.471 5.764 -1.545 1.00 0.00 N ATOM 313 CA LEU A 20 3.433 5.011 -0.729 1.00 0.00 C ATOM 314 C LEU A 20 3.320 5.555 0.670 1.00 0.00 C ATOM 315 O LEU A 20 3.597 4.906 1.651 1.00 0.00 O ATOM 316 CB LEU A 20 4.829 5.265 -1.275 1.00 0.00 C ATOM 317 CG LEU A 20 5.838 4.299 -0.668 1.00 0.00 C ATOM 318 CD1 LEU A 20 6.455 4.907 0.579 1.00 0.00 C ATOM 319 CD2 LEU A 20 5.183 2.967 -0.300 1.00 0.00 C ATOM 0 H LEU A 20 2.842 6.176 -2.401 1.00 0.00 H new ATOM 0 HA LEU A 20 3.239 3.939 -0.744 1.00 0.00 H new ATOM 0 HB2 LEU A 20 4.824 5.157 -2.360 1.00 0.00 H new ATOM 0 HB3 LEU A 20 5.127 6.291 -1.058 1.00 0.00 H new ATOM 0 HG LEU A 20 6.609 4.115 -1.416 1.00 0.00 H new ATOM 0 HD11 LEU A 20 7.175 4.209 1.006 1.00 0.00 H new ATOM 0 HD12 LEU A 20 6.961 5.836 0.318 1.00 0.00 H new ATOM 0 HD13 LEU A 20 5.672 5.113 1.309 1.00 0.00 H new ATOM 0 HD21 LEU A 20 5.930 2.301 0.130 1.00 0.00 H new ATOM 0 HD22 LEU A 20 4.390 3.140 0.427 1.00 0.00 H new ATOM 0 HD23 LEU A 20 4.761 2.509 -1.195 1.00 0.00 H new ATOM 331 N ASP A 21 2.853 6.744 0.732 1.00 0.00 N ATOM 332 CA ASP A 21 2.637 7.400 2.037 1.00 0.00 C ATOM 333 C ASP A 21 1.525 6.660 2.790 1.00 0.00 C ATOM 334 O ASP A 21 1.666 6.371 3.962 1.00 0.00 O ATOM 335 CB ASP A 21 2.237 8.863 1.830 1.00 0.00 C ATOM 336 CG ASP A 21 2.395 9.625 3.146 1.00 0.00 C ATOM 337 OD1 ASP A 21 3.517 9.970 3.477 1.00 0.00 O ATOM 338 OD2 ASP A 21 1.391 9.851 3.802 1.00 0.00 O ATOM 0 H ASP A 21 2.603 7.309 -0.079 1.00 0.00 H new ATOM 0 HA ASP A 21 3.560 7.368 2.617 1.00 0.00 H new ATOM 0 HB2 ASP A 21 2.859 9.316 1.058 1.00 0.00 H new ATOM 0 HB3 ASP A 21 1.205 8.924 1.484 1.00 0.00 H new ATOM 343 N GLU A 22 0.409 6.340 2.156 1.00 0.00 N ATOM 344 CA GLU A 22 -0.659 5.625 2.895 1.00 0.00 C ATOM 345 C GLU A 22 -0.216 4.189 3.153 1.00 0.00 C ATOM 346 O GLU A 22 -0.435 3.640 4.211 1.00 0.00 O ATOM 347 CB GLU A 22 -1.935 5.615 2.068 1.00 0.00 C ATOM 348 CG GLU A 22 -2.617 6.982 2.151 1.00 0.00 C ATOM 349 CD GLU A 22 -1.702 8.051 1.552 1.00 0.00 C ATOM 350 OE1 GLU A 22 -1.737 8.223 0.345 1.00 0.00 O ATOM 351 OE2 GLU A 22 -0.983 8.679 2.311 1.00 0.00 O ATOM 0 H GLU A 22 0.208 6.545 1.177 1.00 0.00 H new ATOM 0 HA GLU A 22 -0.845 6.131 3.842 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -1.705 5.376 1.030 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -2.609 4.839 2.432 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -3.566 6.959 1.615 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -2.844 7.224 3.189 1.00 0.00 H new ATOM 358 N PHE A 23 0.421 3.589 2.187 1.00 0.00 N ATOM 359 CA PHE A 23 0.901 2.203 2.336 1.00 0.00 C ATOM 360 C PHE A 23 2.134 2.186 3.260 1.00 0.00 C ATOM 361 O PHE A 23 2.416 1.191 3.893 1.00 0.00 O ATOM 362 CB PHE A 23 1.271 1.668 0.971 1.00 0.00 C ATOM 363 CG PHE A 23 1.739 0.240 1.075 1.00 0.00 C ATOM 364 CD1 PHE A 23 0.827 -0.779 1.360 1.00 0.00 C ATOM 365 CD2 PHE A 23 3.086 -0.060 0.878 1.00 0.00 C ATOM 366 CE1 PHE A 23 1.268 -2.104 1.450 1.00 0.00 C ATOM 367 CE2 PHE A 23 3.531 -1.384 0.967 1.00 0.00 C ATOM 368 CZ PHE A 23 2.621 -2.407 1.254 1.00 0.00 C ATOM 0 H PHE A 23 0.629 4.017 1.285 1.00 0.00 H new ATOM 0 HA PHE A 23 0.121 1.580 2.774 1.00 0.00 H new ATOM 0 HB2 PHE A 23 0.410 1.728 0.305 1.00 0.00 H new ATOM 0 HB3 PHE A 23 2.057 2.284 0.533 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -0.216 -0.545 1.511 1.00 0.00 H new ATOM 0 HD2 PHE A 23 3.787 0.731 0.656 1.00 0.00 H new ATOM 0 HE1 PHE A 23 0.565 -2.893 1.671 1.00 0.00 H new ATOM 0 HE2 PHE A 23 4.575 -1.615 0.814 1.00 0.00 H new ATOM 0 HZ PHE A 23 2.962 -3.429 1.324 1.00 0.00 H new ATOM 378 N ARG A 24 2.854 3.287 3.373 1.00 0.00 N ATOM 379 CA ARG A 24 4.033 3.320 4.301 1.00 0.00 C ATOM 380 C ARG A 24 3.516 3.550 5.718 1.00 0.00 C ATOM 381 O ARG A 24 4.057 3.058 6.678 1.00 0.00 O ATOM 382 CB ARG A 24 4.996 4.448 3.918 1.00 0.00 C ATOM 383 CG ARG A 24 6.371 4.178 4.541 1.00 0.00 C ATOM 384 CD ARG A 24 7.092 5.503 4.797 1.00 0.00 C ATOM 385 NE ARG A 24 6.289 6.336 5.736 1.00 0.00 N ATOM 386 CZ ARG A 24 6.836 7.363 6.328 1.00 0.00 C ATOM 387 NH1 ARG A 24 8.086 7.659 6.097 1.00 0.00 N ATOM 388 NH2 ARG A 24 6.135 8.092 7.151 1.00 0.00 N ATOM 0 H ARG A 24 2.675 4.154 2.866 1.00 0.00 H new ATOM 0 HA ARG A 24 4.574 2.376 4.235 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.083 4.514 2.833 1.00 0.00 H new ATOM 0 HB3 ARG A 24 4.609 5.406 4.266 1.00 0.00 H new ATOM 0 HG2 ARG A 24 6.256 3.629 5.476 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.966 3.552 3.875 1.00 0.00 H new ATOM 0 HD2 ARG A 24 8.081 5.316 5.216 1.00 0.00 H new ATOM 0 HD3 ARG A 24 7.240 6.036 3.858 1.00 0.00 H new ATOM 0 HE ARG A 24 5.312 6.104 5.916 1.00 0.00 H new ATOM 0 HH11 ARG A 24 8.635 7.088 5.454 1.00 0.00 H new ATOM 0 HH12 ARG A 24 8.514 8.461 6.559 1.00 0.00 H new ATOM 0 HH21 ARG A 24 5.158 7.860 7.333 1.00 0.00 H new ATOM 0 HH22 ARG A 24 6.563 8.894 7.613 1.00 0.00 H new ATOM 402 N GLU A 25 2.421 4.243 5.830 1.00 0.00 N ATOM 403 CA GLU A 25 1.812 4.440 7.171 1.00 0.00 C ATOM 404 C GLU A 25 1.192 3.094 7.499 1.00 0.00 C ATOM 405 O GLU A 25 1.201 2.608 8.611 1.00 0.00 O ATOM 406 CB GLU A 25 0.735 5.527 7.115 1.00 0.00 C ATOM 407 CG GLU A 25 1.394 6.909 7.200 1.00 0.00 C ATOM 408 CD GLU A 25 1.648 7.272 8.666 1.00 0.00 C ATOM 409 OE1 GLU A 25 2.044 6.393 9.414 1.00 0.00 O ATOM 410 OE2 GLU A 25 1.441 8.422 9.015 1.00 0.00 O ATOM 0 H GLU A 25 1.923 4.680 5.055 1.00 0.00 H new ATOM 0 HA GLU A 25 2.538 4.760 7.919 1.00 0.00 H new ATOM 0 HB2 GLU A 25 0.165 5.441 6.190 1.00 0.00 H new ATOM 0 HB3 GLU A 25 0.030 5.398 7.937 1.00 0.00 H new ATOM 0 HG2 GLU A 25 2.334 6.909 6.648 1.00 0.00 H new ATOM 0 HG3 GLU A 25 0.752 7.658 6.736 1.00 0.00 H new ATOM 417 N VAL A 26 0.696 2.491 6.464 1.00 0.00 N ATOM 418 CA VAL A 26 0.079 1.144 6.514 1.00 0.00 C ATOM 419 C VAL A 26 1.145 0.121 6.869 1.00 0.00 C ATOM 420 O VAL A 26 0.946 -0.781 7.659 1.00 0.00 O ATOM 421 CB VAL A 26 -0.365 0.872 5.077 1.00 0.00 C ATOM 422 CG1 VAL A 26 -0.111 -0.569 4.641 1.00 0.00 C ATOM 423 CG2 VAL A 26 -1.820 1.186 4.888 1.00 0.00 C ATOM 0 H VAL A 26 0.694 2.903 5.531 1.00 0.00 H new ATOM 0 HA VAL A 26 -0.732 1.088 7.240 1.00 0.00 H new ATOM 0 HB VAL A 26 0.241 1.529 4.453 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -0.446 -0.702 3.612 1.00 0.00 H new ATOM 0 HG12 VAL A 26 0.955 -0.786 4.706 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -0.660 -1.249 5.293 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -2.105 0.982 3.856 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -2.416 0.566 5.558 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -1.997 2.238 5.112 1.00 0.00 H new ATOM 433 N ALA A 27 2.260 0.254 6.226 1.00 0.00 N ATOM 434 CA ALA A 27 3.369 -0.697 6.424 1.00 0.00 C ATOM 435 C ALA A 27 4.074 -0.395 7.742 1.00 0.00 C ATOM 436 O ALA A 27 4.495 -1.277 8.457 1.00 0.00 O ATOM 437 CB ALA A 27 4.348 -0.556 5.252 1.00 0.00 C ATOM 0 H ALA A 27 2.452 0.999 5.557 1.00 0.00 H new ATOM 0 HA ALA A 27 2.989 -1.718 6.461 1.00 0.00 H new ATOM 0 HB1 ALA A 27 5.175 -1.253 5.383 1.00 0.00 H new ATOM 0 HB2 ALA A 27 3.832 -0.777 4.318 1.00 0.00 H new ATOM 0 HB3 ALA A 27 4.734 0.463 5.221 1.00 0.00 H new ATOM 443 N LEU A 28 4.195 0.855 8.062 1.00 0.00 N ATOM 444 CA LEU A 28 4.866 1.241 9.332 1.00 0.00 C ATOM 445 C LEU A 28 3.911 0.994 10.499 1.00 0.00 C ATOM 446 O LEU A 28 4.325 0.711 11.604 1.00 0.00 O ATOM 447 CB LEU A 28 5.232 2.729 9.293 1.00 0.00 C ATOM 448 CG LEU A 28 6.575 2.955 8.563 1.00 0.00 C ATOM 449 CD1 LEU A 28 6.783 1.932 7.438 1.00 0.00 C ATOM 450 CD2 LEU A 28 6.588 4.364 7.963 1.00 0.00 C ATOM 0 H LEU A 28 3.857 1.634 7.497 1.00 0.00 H new ATOM 0 HA LEU A 28 5.771 0.647 9.457 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.443 3.287 8.789 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.298 3.117 10.310 1.00 0.00 H new ATOM 0 HG LEU A 28 7.380 2.836 9.288 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.737 2.121 6.946 1.00 0.00 H new ATOM 0 HD12 LEU A 28 6.783 0.926 7.857 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.976 2.022 6.711 1.00 0.00 H new ATOM 0 HD21 LEU A 28 7.533 4.531 7.446 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.765 4.466 7.256 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.475 5.100 8.759 1.00 0.00 H new ATOM 462 N ALA A 29 2.633 1.126 10.268 1.00 0.00 N ATOM 463 CA ALA A 29 1.641 0.931 11.362 1.00 0.00 C ATOM 464 C ALA A 29 1.414 -0.555 11.680 1.00 0.00 C ATOM 465 O ALA A 29 1.602 -0.992 12.798 1.00 0.00 O ATOM 466 CB ALA A 29 0.316 1.544 10.910 1.00 0.00 C ATOM 0 H ALA A 29 2.231 1.362 9.361 1.00 0.00 H new ATOM 0 HA ALA A 29 2.023 1.408 12.264 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -0.431 1.415 11.694 1.00 0.00 H new ATOM 0 HB2 ALA A 29 0.455 2.607 10.713 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.023 1.048 10.001 1.00 0.00 H new ATOM 472 N PHE A 30 0.962 -1.322 10.723 1.00 0.00 N ATOM 473 CA PHE A 30 0.666 -2.764 10.991 1.00 0.00 C ATOM 474 C PHE A 30 1.915 -3.634 10.817 1.00 0.00 C ATOM 475 O PHE A 30 2.196 -4.490 11.633 1.00 0.00 O ATOM 476 CB PHE A 30 -0.425 -3.240 10.022 1.00 0.00 C ATOM 477 CG PHE A 30 -1.253 -4.321 10.677 1.00 0.00 C ATOM 478 CD1 PHE A 30 -2.152 -3.989 11.699 1.00 0.00 C ATOM 479 CD2 PHE A 30 -1.124 -5.653 10.264 1.00 0.00 C ATOM 480 CE1 PHE A 30 -2.920 -4.989 12.307 1.00 0.00 C ATOM 481 CE2 PHE A 30 -1.892 -6.652 10.874 1.00 0.00 C ATOM 482 CZ PHE A 30 -2.791 -6.321 11.895 1.00 0.00 C ATOM 0 H PHE A 30 0.784 -1.014 9.767 1.00 0.00 H new ATOM 0 HA PHE A 30 0.328 -2.860 12.023 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -1.062 -2.403 9.737 1.00 0.00 H new ATOM 0 HB3 PHE A 30 0.029 -3.621 9.107 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -2.252 -2.962 12.018 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -0.432 -5.909 9.475 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -3.613 -4.733 13.095 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -1.791 -7.679 10.557 1.00 0.00 H new ATOM 0 HZ PHE A 30 -3.384 -7.092 12.364 1.00 0.00 H new ATOM 492 N SER A 31 2.658 -3.439 9.763 1.00 0.00 N ATOM 493 CA SER A 31 3.881 -4.271 9.539 1.00 0.00 C ATOM 494 C SER A 31 5.126 -3.392 9.666 1.00 0.00 C ATOM 495 O SER A 31 5.798 -3.119 8.691 1.00 0.00 O ATOM 496 CB SER A 31 3.824 -4.871 8.133 1.00 0.00 C ATOM 497 OG SER A 31 3.002 -6.032 8.152 1.00 0.00 O ATOM 0 H SER A 31 2.473 -2.739 9.044 1.00 0.00 H new ATOM 0 HA SER A 31 3.925 -5.069 10.280 1.00 0.00 H new ATOM 0 HB2 SER A 31 3.426 -4.140 7.429 1.00 0.00 H new ATOM 0 HB3 SER A 31 4.828 -5.127 7.793 1.00 0.00 H new ATOM 0 HG SER A 31 2.961 -6.419 7.252 1.00 0.00 H new ATOM 503 N PRO A 32 5.428 -2.938 10.855 1.00 0.00 N ATOM 504 CA PRO A 32 6.606 -2.058 11.097 1.00 0.00 C ATOM 505 C PRO A 32 7.916 -2.698 10.634 1.00 0.00 C ATOM 506 O PRO A 32 8.905 -2.020 10.440 1.00 0.00 O ATOM 507 CB PRO A 32 6.614 -1.834 12.619 1.00 0.00 C ATOM 508 CG PRO A 32 5.708 -2.878 13.188 1.00 0.00 C ATOM 509 CD PRO A 32 4.692 -3.211 12.099 1.00 0.00 C ATOM 0 HA PRO A 32 6.530 -1.129 10.533 1.00 0.00 H new ATOM 0 HB2 PRO A 32 7.622 -1.928 13.023 1.00 0.00 H new ATOM 0 HB3 PRO A 32 6.263 -0.833 12.869 1.00 0.00 H new ATOM 0 HG2 PRO A 32 6.272 -3.765 13.477 1.00 0.00 H new ATOM 0 HG3 PRO A 32 5.209 -2.511 14.085 1.00 0.00 H new ATOM 0 HD2 PRO A 32 4.368 -4.250 12.155 1.00 0.00 H new ATOM 0 HD3 PRO A 32 3.797 -2.594 12.181 1.00 0.00 H new ATOM 517 N TYR A 33 7.946 -3.992 10.456 1.00 0.00 N ATOM 518 CA TYR A 33 9.207 -4.642 10.011 1.00 0.00 C ATOM 519 C TYR A 33 9.438 -4.369 8.524 1.00 0.00 C ATOM 520 O TYR A 33 10.505 -4.623 8.003 1.00 0.00 O ATOM 521 CB TYR A 33 9.109 -6.152 10.241 1.00 0.00 C ATOM 522 CG TYR A 33 8.482 -6.419 11.590 1.00 0.00 C ATOM 523 CD1 TYR A 33 9.073 -5.903 12.751 1.00 0.00 C ATOM 524 CD2 TYR A 33 7.310 -7.182 11.681 1.00 0.00 C ATOM 525 CE1 TYR A 33 8.492 -6.150 14.001 1.00 0.00 C ATOM 526 CE2 TYR A 33 6.730 -7.429 12.932 1.00 0.00 C ATOM 527 CZ TYR A 33 7.321 -6.912 14.091 1.00 0.00 C ATOM 528 OH TYR A 33 6.750 -7.154 15.324 1.00 0.00 O ATOM 0 H TYR A 33 7.156 -4.621 10.599 1.00 0.00 H new ATOM 0 HA TYR A 33 10.041 -4.236 10.584 1.00 0.00 H new ATOM 0 HB2 TYR A 33 8.512 -6.612 9.454 1.00 0.00 H new ATOM 0 HB3 TYR A 33 10.100 -6.602 10.194 1.00 0.00 H new ATOM 0 HD1 TYR A 33 9.976 -5.315 12.682 1.00 0.00 H new ATOM 0 HD2 TYR A 33 6.854 -7.580 10.786 1.00 0.00 H new ATOM 0 HE1 TYR A 33 8.947 -5.752 14.896 1.00 0.00 H new ATOM 0 HE2 TYR A 33 5.827 -8.018 13.002 1.00 0.00 H new ATOM 0 HH TYR A 33 5.943 -7.697 15.210 1.00 0.00 H new ATOM 538 N PHE A 34 8.459 -3.848 7.827 1.00 0.00 N ATOM 539 CA PHE A 34 8.678 -3.574 6.378 1.00 0.00 C ATOM 540 C PHE A 34 9.721 -2.495 6.246 1.00 0.00 C ATOM 541 O PHE A 34 9.586 -1.407 6.769 1.00 0.00 O ATOM 542 CB PHE A 34 7.386 -3.090 5.684 1.00 0.00 C ATOM 543 CG PHE A 34 6.824 -4.163 4.779 1.00 0.00 C ATOM 544 CD1 PHE A 34 7.626 -4.727 3.780 1.00 0.00 C ATOM 545 CD2 PHE A 34 5.501 -4.590 4.939 1.00 0.00 C ATOM 546 CE1 PHE A 34 7.105 -5.722 2.945 1.00 0.00 C ATOM 547 CE2 PHE A 34 4.979 -5.581 4.104 1.00 0.00 C ATOM 548 CZ PHE A 34 5.781 -6.151 3.108 1.00 0.00 C ATOM 0 H PHE A 34 7.537 -3.606 8.191 1.00 0.00 H new ATOM 0 HA PHE A 34 8.997 -4.501 5.901 1.00 0.00 H new ATOM 0 HB2 PHE A 34 6.645 -2.818 6.436 1.00 0.00 H new ATOM 0 HB3 PHE A 34 7.595 -2.192 5.103 1.00 0.00 H new ATOM 0 HD1 PHE A 34 8.646 -4.395 3.654 1.00 0.00 H new ATOM 0 HD2 PHE A 34 4.883 -4.153 5.709 1.00 0.00 H new ATOM 0 HE1 PHE A 34 7.723 -6.159 2.175 1.00 0.00 H new ATOM 0 HE2 PHE A 34 3.957 -5.907 4.227 1.00 0.00 H new ATOM 0 HZ PHE A 34 5.379 -6.921 2.466 1.00 0.00 H new ATOM 558 N THR A 35 10.761 -2.787 5.543 1.00 0.00 N ATOM 559 CA THR A 35 11.806 -1.776 5.374 1.00 0.00 C ATOM 560 C THR A 35 11.362 -0.786 4.323 1.00 0.00 C ATOM 561 O THR A 35 10.747 -1.129 3.334 1.00 0.00 O ATOM 562 CB THR A 35 13.109 -2.441 4.959 1.00 0.00 C ATOM 563 OG1 THR A 35 12.895 -3.834 4.774 1.00 0.00 O ATOM 564 CG2 THR A 35 14.113 -2.216 6.068 1.00 0.00 C ATOM 0 H THR A 35 10.930 -3.680 5.080 1.00 0.00 H new ATOM 0 HA THR A 35 11.973 -1.254 6.316 1.00 0.00 H new ATOM 0 HB THR A 35 13.476 -2.020 4.023 1.00 0.00 H new ATOM 0 HG1 THR A 35 13.735 -4.261 4.505 1.00 0.00 H new ATOM 0 HG21 THR A 35 15.061 -2.682 5.800 1.00 0.00 H new ATOM 0 HG22 THR A 35 14.263 -1.146 6.212 1.00 0.00 H new ATOM 0 HG23 THR A 35 13.740 -2.658 6.992 1.00 0.00 H new ATOM 572 N GLN A 36 11.667 0.445 4.541 1.00 0.00 N ATOM 573 CA GLN A 36 11.269 1.487 3.584 1.00 0.00 C ATOM 574 C GLN A 36 11.740 1.114 2.186 1.00 0.00 C ATOM 575 O GLN A 36 11.123 1.464 1.210 1.00 0.00 O ATOM 576 CB GLN A 36 11.920 2.787 4.020 1.00 0.00 C ATOM 577 CG GLN A 36 11.269 3.967 3.296 1.00 0.00 C ATOM 578 CD GLN A 36 9.747 3.875 3.383 1.00 0.00 C ATOM 579 OE1 GLN A 36 9.207 3.475 4.394 1.00 0.00 O ATOM 580 NE2 GLN A 36 9.029 4.236 2.356 1.00 0.00 N ATOM 0 H GLN A 36 12.183 0.780 5.354 1.00 0.00 H new ATOM 0 HA GLN A 36 10.184 1.592 3.563 1.00 0.00 H new ATOM 0 HB2 GLN A 36 11.818 2.910 5.098 1.00 0.00 H new ATOM 0 HB3 GLN A 36 12.988 2.760 3.802 1.00 0.00 H new ATOM 0 HG2 GLN A 36 11.608 4.904 3.738 1.00 0.00 H new ATOM 0 HG3 GLN A 36 11.579 3.976 2.251 1.00 0.00 H new ATOM 0 HE21 GLN A 36 9.485 4.572 1.508 1.00 0.00 H new ATOM 0 HE22 GLN A 36 8.011 4.183 2.401 1.00 0.00 H new ATOM 589 N GLU A 37 12.820 0.397 2.098 1.00 0.00 N ATOM 590 CA GLU A 37 13.338 -0.012 0.760 1.00 0.00 C ATOM 591 C GLU A 37 12.436 -1.105 0.184 1.00 0.00 C ATOM 592 O GLU A 37 12.165 -1.137 -0.999 1.00 0.00 O ATOM 593 CB GLU A 37 14.765 -0.542 0.900 1.00 0.00 C ATOM 594 CG GLU A 37 15.682 0.583 1.388 1.00 0.00 C ATOM 595 CD GLU A 37 17.102 0.044 1.566 1.00 0.00 C ATOM 596 OE1 GLU A 37 17.576 -0.632 0.667 1.00 0.00 O ATOM 597 OE2 GLU A 37 17.692 0.313 2.600 1.00 0.00 O ATOM 0 H GLU A 37 13.370 0.074 2.894 1.00 0.00 H new ATOM 0 HA GLU A 37 13.342 0.849 0.091 1.00 0.00 H new ATOM 0 HB2 GLU A 37 14.788 -1.375 1.603 1.00 0.00 H new ATOM 0 HB3 GLU A 37 15.118 -0.924 -0.058 1.00 0.00 H new ATOM 0 HG2 GLU A 37 15.681 1.404 0.671 1.00 0.00 H new ATOM 0 HG3 GLU A 37 15.313 0.984 2.332 1.00 0.00 H new ATOM 604 N ASP A 38 11.961 -1.998 1.007 1.00 0.00 N ATOM 605 CA ASP A 38 11.069 -3.075 0.492 1.00 0.00 C ATOM 606 C ASP A 38 9.700 -2.475 0.166 1.00 0.00 C ATOM 607 O ASP A 38 9.045 -2.871 -0.778 1.00 0.00 O ATOM 608 CB ASP A 38 10.912 -4.160 1.557 1.00 0.00 C ATOM 609 CG ASP A 38 12.267 -4.821 1.818 1.00 0.00 C ATOM 610 OD1 ASP A 38 13.193 -4.542 1.073 1.00 0.00 O ATOM 611 OD2 ASP A 38 12.356 -5.596 2.756 1.00 0.00 O ATOM 0 H ASP A 38 12.150 -2.029 2.009 1.00 0.00 H new ATOM 0 HA ASP A 38 11.502 -3.514 -0.407 1.00 0.00 H new ATOM 0 HB2 ASP A 38 10.524 -3.726 2.479 1.00 0.00 H new ATOM 0 HB3 ASP A 38 10.189 -4.906 1.227 1.00 0.00 H new ATOM 616 N ILE A 39 9.268 -1.520 0.942 1.00 0.00 N ATOM 617 CA ILE A 39 7.945 -0.882 0.686 1.00 0.00 C ATOM 618 C ILE A 39 8.042 -0.001 -0.553 1.00 0.00 C ATOM 619 O ILE A 39 7.184 -0.014 -1.404 1.00 0.00 O ATOM 620 CB ILE A 39 7.561 0.000 1.875 1.00 0.00 C ATOM 621 CG1 ILE A 39 7.691 -0.792 3.172 1.00 0.00 C ATOM 622 CG2 ILE A 39 6.112 0.463 1.728 1.00 0.00 C ATOM 623 CD1 ILE A 39 7.964 0.166 4.350 1.00 0.00 C ATOM 0 H ILE A 39 9.776 -1.152 1.746 1.00 0.00 H new ATOM 0 HA ILE A 39 7.196 -1.660 0.541 1.00 0.00 H new ATOM 0 HB ILE A 39 8.227 0.863 1.900 1.00 0.00 H new ATOM 0 HG12 ILE A 39 6.777 -1.357 3.356 1.00 0.00 H new ATOM 0 HG13 ILE A 39 8.501 -1.516 3.086 1.00 0.00 H new ATOM 0 HG21 ILE A 39 5.843 1.091 2.577 1.00 0.00 H new ATOM 0 HG22 ILE A 39 6.004 1.034 0.806 1.00 0.00 H new ATOM 0 HG23 ILE A 39 5.454 -0.405 1.696 1.00 0.00 H new ATOM 0 HD11 ILE A 39 8.055 -0.408 5.272 1.00 0.00 H new ATOM 0 HD12 ILE A 39 8.890 0.711 4.169 1.00 0.00 H new ATOM 0 HD13 ILE A 39 7.139 0.873 4.443 1.00 0.00 H new ATOM 635 N VAL A 40 9.077 0.779 -0.640 1.00 0.00 N ATOM 636 CA VAL A 40 9.245 1.676 -1.804 1.00 0.00 C ATOM 637 C VAL A 40 9.680 0.873 -3.011 1.00 0.00 C ATOM 638 O VAL A 40 9.218 1.104 -4.103 1.00 0.00 O ATOM 639 CB VAL A 40 10.272 2.724 -1.464 1.00 0.00 C ATOM 640 CG1 VAL A 40 9.755 3.498 -0.262 1.00 0.00 C ATOM 641 CG2 VAL A 40 11.599 2.056 -1.149 1.00 0.00 C ATOM 0 H VAL A 40 9.821 0.832 0.055 1.00 0.00 H new ATOM 0 HA VAL A 40 8.300 2.163 -2.042 1.00 0.00 H new ATOM 0 HB VAL A 40 10.433 3.403 -2.301 1.00 0.00 H new ATOM 0 HG11 VAL A 40 10.476 4.268 0.013 1.00 0.00 H new ATOM 0 HG12 VAL A 40 8.803 3.966 -0.512 1.00 0.00 H new ATOM 0 HG13 VAL A 40 9.615 2.816 0.577 1.00 0.00 H new ATOM 0 HG21 VAL A 40 12.340 2.817 -0.903 1.00 0.00 H new ATOM 0 HG22 VAL A 40 11.475 1.383 -0.301 1.00 0.00 H new ATOM 0 HG23 VAL A 40 11.936 1.488 -2.017 1.00 0.00 H new ATOM 651 N LYS A 41 10.536 -0.092 -2.850 1.00 0.00 N ATOM 652 CA LYS A 41 10.909 -0.884 -4.041 1.00 0.00 C ATOM 653 C LYS A 41 9.613 -1.489 -4.558 1.00 0.00 C ATOM 654 O LYS A 41 9.230 -1.297 -5.691 1.00 0.00 O ATOM 655 CB LYS A 41 11.884 -2.002 -3.651 1.00 0.00 C ATOM 656 CG LYS A 41 12.361 -2.742 -4.908 1.00 0.00 C ATOM 657 CD LYS A 41 13.581 -2.029 -5.500 1.00 0.00 C ATOM 658 CE LYS A 41 13.939 -2.663 -6.844 1.00 0.00 C ATOM 659 NZ LYS A 41 15.286 -2.190 -7.272 1.00 0.00 N ATOM 0 H LYS A 41 10.981 -0.359 -1.972 1.00 0.00 H new ATOM 0 HA LYS A 41 11.399 -0.266 -4.794 1.00 0.00 H new ATOM 0 HB2 LYS A 41 12.738 -1.582 -3.120 1.00 0.00 H new ATOM 0 HB3 LYS A 41 11.397 -2.700 -2.970 1.00 0.00 H new ATOM 0 HG2 LYS A 41 12.616 -3.772 -4.660 1.00 0.00 H new ATOM 0 HG3 LYS A 41 11.558 -2.781 -5.645 1.00 0.00 H new ATOM 0 HD2 LYS A 41 13.367 -0.968 -5.632 1.00 0.00 H new ATOM 0 HD3 LYS A 41 14.426 -2.101 -4.815 1.00 0.00 H new ATOM 0 HE2 LYS A 41 13.933 -3.750 -6.759 1.00 0.00 H new ATOM 0 HE3 LYS A 41 13.193 -2.398 -7.594 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 15.531 -2.621 -8.186 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 15.276 -1.155 -7.369 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 15.993 -2.464 -6.560 1.00 0.00 H new ATOM 673 N PHE A 42 8.934 -2.217 -3.715 1.00 0.00 N ATOM 674 CA PHE A 42 7.656 -2.855 -4.120 1.00 0.00 C ATOM 675 C PHE A 42 6.612 -1.794 -4.505 1.00 0.00 C ATOM 676 O PHE A 42 5.958 -1.914 -5.520 1.00 0.00 O ATOM 677 CB PHE A 42 7.138 -3.705 -2.954 1.00 0.00 C ATOM 678 CG PHE A 42 6.160 -4.725 -3.488 1.00 0.00 C ATOM 679 CD1 PHE A 42 6.609 -5.723 -4.364 1.00 0.00 C ATOM 680 CD2 PHE A 42 4.813 -4.676 -3.118 1.00 0.00 C ATOM 681 CE1 PHE A 42 5.710 -6.670 -4.868 1.00 0.00 C ATOM 682 CE2 PHE A 42 3.915 -5.627 -3.619 1.00 0.00 C ATOM 683 CZ PHE A 42 4.364 -6.623 -4.495 1.00 0.00 C ATOM 0 H PHE A 42 9.216 -2.397 -2.752 1.00 0.00 H new ATOM 0 HA PHE A 42 7.830 -3.485 -4.992 1.00 0.00 H new ATOM 0 HB2 PHE A 42 7.968 -4.204 -2.454 1.00 0.00 H new ATOM 0 HB3 PHE A 42 6.653 -3.071 -2.212 1.00 0.00 H new ATOM 0 HD1 PHE A 42 7.650 -5.761 -4.650 1.00 0.00 H new ATOM 0 HD2 PHE A 42 4.465 -3.905 -2.446 1.00 0.00 H new ATOM 0 HE1 PHE A 42 6.056 -7.437 -5.545 1.00 0.00 H new ATOM 0 HE2 PHE A 42 2.875 -5.592 -3.329 1.00 0.00 H new ATOM 0 HZ PHE A 42 3.670 -7.355 -4.882 1.00 0.00 H new ATOM 693 N PHE A 43 6.448 -0.756 -3.724 1.00 0.00 N ATOM 694 CA PHE A 43 5.442 0.287 -4.092 1.00 0.00 C ATOM 695 C PHE A 43 5.873 0.925 -5.408 1.00 0.00 C ATOM 696 O PHE A 43 5.127 1.002 -6.362 1.00 0.00 O ATOM 697 CB PHE A 43 5.412 1.335 -2.993 1.00 0.00 C ATOM 698 CG PHE A 43 4.569 2.521 -3.395 1.00 0.00 C ATOM 699 CD1 PHE A 43 5.069 3.479 -4.281 1.00 0.00 C ATOM 700 CD2 PHE A 43 3.300 2.687 -2.841 1.00 0.00 C ATOM 701 CE1 PHE A 43 4.296 4.595 -4.604 1.00 0.00 C ATOM 702 CE2 PHE A 43 2.533 3.802 -3.169 1.00 0.00 C ATOM 703 CZ PHE A 43 3.030 4.758 -4.047 1.00 0.00 C ATOM 0 H PHE A 43 6.960 -0.586 -2.858 1.00 0.00 H new ATOM 0 HA PHE A 43 4.449 -0.149 -4.205 1.00 0.00 H new ATOM 0 HB2 PHE A 43 5.014 0.896 -2.078 1.00 0.00 H new ATOM 0 HB3 PHE A 43 6.427 1.665 -2.773 1.00 0.00 H new ATOM 0 HD1 PHE A 43 6.051 3.356 -4.714 1.00 0.00 H new ATOM 0 HD2 PHE A 43 2.911 1.949 -2.156 1.00 0.00 H new ATOM 0 HE1 PHE A 43 4.681 5.336 -5.289 1.00 0.00 H new ATOM 0 HE2 PHE A 43 1.549 3.924 -2.740 1.00 0.00 H new ATOM 0 HZ PHE A 43 2.436 5.625 -4.297 1.00 0.00 H new ATOM 713 N GLU A 44 7.101 1.343 -5.457 1.00 0.00 N ATOM 714 CA GLU A 44 7.626 1.936 -6.714 1.00 0.00 C ATOM 715 C GLU A 44 7.400 0.912 -7.831 1.00 0.00 C ATOM 716 O GLU A 44 7.081 1.250 -8.954 1.00 0.00 O ATOM 717 CB GLU A 44 9.123 2.229 -6.572 1.00 0.00 C ATOM 718 CG GLU A 44 9.341 3.304 -5.498 1.00 0.00 C ATOM 719 CD GLU A 44 9.273 4.692 -6.141 1.00 0.00 C ATOM 720 OE1 GLU A 44 8.506 4.855 -7.075 1.00 0.00 O ATOM 721 OE2 GLU A 44 9.990 5.568 -5.686 1.00 0.00 O ATOM 0 H GLU A 44 7.764 1.301 -4.683 1.00 0.00 H new ATOM 0 HA GLU A 44 7.117 2.873 -6.938 1.00 0.00 H new ATOM 0 HB2 GLU A 44 9.658 1.318 -6.302 1.00 0.00 H new ATOM 0 HB3 GLU A 44 9.529 2.566 -7.526 1.00 0.00 H new ATOM 0 HG2 GLU A 44 8.583 3.215 -4.720 1.00 0.00 H new ATOM 0 HG3 GLU A 44 10.309 3.162 -5.017 1.00 0.00 H new ATOM 728 N GLU A 45 7.563 -0.346 -7.510 1.00 0.00 N ATOM 729 CA GLU A 45 7.363 -1.433 -8.507 1.00 0.00 C ATOM 730 C GLU A 45 5.875 -1.683 -8.744 1.00 0.00 C ATOM 731 O GLU A 45 5.459 -2.030 -9.833 1.00 0.00 O ATOM 732 CB GLU A 45 7.961 -2.719 -7.944 1.00 0.00 C ATOM 733 CG GLU A 45 8.431 -3.605 -9.089 1.00 0.00 C ATOM 734 CD GLU A 45 7.254 -3.927 -10.011 1.00 0.00 C ATOM 735 OE1 GLU A 45 6.422 -4.729 -9.619 1.00 0.00 O ATOM 736 OE2 GLU A 45 7.205 -3.367 -11.094 1.00 0.00 O ATOM 0 H GLU A 45 7.831 -0.668 -6.580 1.00 0.00 H new ATOM 0 HA GLU A 45 7.838 -1.140 -9.443 1.00 0.00 H new ATOM 0 HB2 GLU A 45 8.797 -2.485 -7.284 1.00 0.00 H new ATOM 0 HB3 GLU A 45 7.219 -3.245 -7.344 1.00 0.00 H new ATOM 0 HG2 GLU A 45 9.218 -3.102 -9.651 1.00 0.00 H new ATOM 0 HG3 GLU A 45 8.860 -4.527 -8.696 1.00 0.00 H new ATOM 743 N ILE A 46 5.071 -1.540 -7.729 1.00 0.00 N ATOM 744 CA ILE A 46 3.620 -1.806 -7.897 1.00 0.00 C ATOM 745 C ILE A 46 2.924 -0.547 -8.416 1.00 0.00 C ATOM 746 O ILE A 46 2.004 -0.621 -9.204 1.00 0.00 O ATOM 747 CB ILE A 46 3.021 -2.259 -6.555 1.00 0.00 C ATOM 748 CG1 ILE A 46 2.008 -3.383 -6.802 1.00 0.00 C ATOM 749 CG2 ILE A 46 2.325 -1.097 -5.864 1.00 0.00 C ATOM 750 CD1 ILE A 46 2.740 -4.718 -6.976 1.00 0.00 C ATOM 0 H ILE A 46 5.357 -1.251 -6.793 1.00 0.00 H new ATOM 0 HA ILE A 46 3.471 -2.603 -8.625 1.00 0.00 H new ATOM 0 HB ILE A 46 3.826 -2.619 -5.915 1.00 0.00 H new ATOM 0 HG12 ILE A 46 1.312 -3.447 -5.966 1.00 0.00 H new ATOM 0 HG13 ILE A 46 1.418 -3.163 -7.692 1.00 0.00 H new ATOM 0 HG21 ILE A 46 1.907 -1.435 -4.916 1.00 0.00 H new ATOM 0 HG22 ILE A 46 3.045 -0.300 -5.679 1.00 0.00 H new ATOM 0 HG23 ILE A 46 1.524 -0.722 -6.501 1.00 0.00 H new ATOM 0 HD11 ILE A 46 2.013 -5.511 -7.151 1.00 0.00 H new ATOM 0 HD12 ILE A 46 3.418 -4.653 -7.827 1.00 0.00 H new ATOM 0 HD13 ILE A 46 3.310 -4.941 -6.074 1.00 0.00 H new ATOM 762 N ASP A 47 3.377 0.612 -8.022 1.00 0.00 N ATOM 763 CA ASP A 47 2.752 1.850 -8.550 1.00 0.00 C ATOM 764 C ASP A 47 3.090 1.908 -10.026 1.00 0.00 C ATOM 765 O ASP A 47 4.016 2.581 -10.434 1.00 0.00 O ATOM 766 CB ASP A 47 3.339 3.070 -7.846 1.00 0.00 C ATOM 767 CG ASP A 47 2.766 3.163 -6.443 1.00 0.00 C ATOM 768 OD1 ASP A 47 3.177 2.376 -5.607 1.00 0.00 O ATOM 769 OD2 ASP A 47 1.926 4.019 -6.224 1.00 0.00 O ATOM 0 H ASP A 47 4.144 0.751 -7.365 1.00 0.00 H new ATOM 0 HA ASP A 47 1.674 1.846 -8.386 1.00 0.00 H new ATOM 0 HB2 ASP A 47 4.425 2.992 -7.803 1.00 0.00 H new ATOM 0 HB3 ASP A 47 3.106 3.975 -8.407 1.00 0.00 H new ATOM 774 N VAL A 48 2.391 1.167 -10.829 1.00 0.00 N ATOM 775 CA VAL A 48 2.704 1.118 -12.292 1.00 0.00 C ATOM 776 C VAL A 48 2.147 2.302 -13.063 1.00 0.00 C ATOM 777 O VAL A 48 2.627 2.646 -14.125 1.00 0.00 O ATOM 778 CB VAL A 48 2.011 -0.114 -12.861 1.00 0.00 C ATOM 779 CG1 VAL A 48 0.499 -0.015 -12.598 1.00 0.00 C ATOM 780 CG2 VAL A 48 2.245 -0.175 -14.369 1.00 0.00 C ATOM 0 H VAL A 48 1.606 0.584 -10.539 1.00 0.00 H new ATOM 0 HA VAL A 48 3.789 1.114 -12.393 1.00 0.00 H new ATOM 0 HB VAL A 48 2.414 -1.008 -12.385 1.00 0.00 H new ATOM 0 HG11 VAL A 48 0.001 -0.895 -13.004 1.00 0.00 H new ATOM 0 HG12 VAL A 48 0.319 0.041 -11.524 1.00 0.00 H new ATOM 0 HG13 VAL A 48 0.104 0.880 -13.079 1.00 0.00 H new ATOM 0 HG21 VAL A 48 1.750 -1.056 -14.779 1.00 0.00 H new ATOM 0 HG22 VAL A 48 1.837 0.721 -14.837 1.00 0.00 H new ATOM 0 HG23 VAL A 48 3.315 -0.234 -14.569 1.00 0.00 H new ATOM 790 N ASP A 49 1.109 2.885 -12.585 1.00 0.00 N ATOM 791 CA ASP A 49 0.485 3.995 -13.342 1.00 0.00 C ATOM 792 C ASP A 49 1.316 5.249 -13.148 1.00 0.00 C ATOM 793 O ASP A 49 1.210 6.206 -13.891 1.00 0.00 O ATOM 794 CB ASP A 49 -0.955 4.160 -12.853 1.00 0.00 C ATOM 795 CG ASP A 49 -1.264 5.624 -12.528 1.00 0.00 C ATOM 796 OD1 ASP A 49 -1.041 6.463 -13.386 1.00 0.00 O ATOM 797 OD2 ASP A 49 -1.726 5.877 -11.430 1.00 0.00 O ATOM 0 H ASP A 49 0.657 2.648 -11.702 1.00 0.00 H new ATOM 0 HA ASP A 49 0.454 3.788 -14.412 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -1.645 3.801 -13.617 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -1.113 3.546 -11.966 1.00 0.00 H new ATOM 802 N GLY A 50 2.184 5.233 -12.185 1.00 0.00 N ATOM 803 CA GLY A 50 3.074 6.388 -11.960 1.00 0.00 C ATOM 804 C GLY A 50 2.326 7.567 -11.334 1.00 0.00 C ATOM 805 O GLY A 50 2.859 8.655 -11.235 1.00 0.00 O ATOM 0 H GLY A 50 2.314 4.456 -11.537 1.00 0.00 H new ATOM 0 HA2 GLY A 50 3.896 6.092 -11.309 1.00 0.00 H new ATOM 0 HA3 GLY A 50 3.514 6.698 -12.908 1.00 0.00 H new ATOM 809 N ASN A 51 1.117 7.379 -10.889 1.00 0.00 N ATOM 810 CA ASN A 51 0.397 8.513 -10.256 1.00 0.00 C ATOM 811 C ASN A 51 0.968 8.684 -8.858 1.00 0.00 C ATOM 812 O ASN A 51 0.573 9.553 -8.105 1.00 0.00 O ATOM 813 CB ASN A 51 -1.100 8.208 -10.167 1.00 0.00 C ATOM 814 CG ASN A 51 -1.799 9.325 -9.391 1.00 0.00 C ATOM 815 OD1 ASN A 51 -1.368 10.460 -9.415 1.00 0.00 O ATOM 816 ND2 ASN A 51 -2.870 9.049 -8.698 1.00 0.00 N ATOM 0 H ASN A 51 0.602 6.500 -10.935 1.00 0.00 H new ATOM 0 HA ASN A 51 0.523 9.421 -10.845 1.00 0.00 H new ATOM 0 HB2 ASN A 51 -1.525 8.123 -11.167 1.00 0.00 H new ATOM 0 HB3 ASN A 51 -1.259 7.251 -9.671 1.00 0.00 H new ATOM 0 HD21 ASN A 51 -3.344 9.786 -8.177 1.00 0.00 H new ATOM 0 HD22 ASN A 51 -3.233 8.096 -8.677 1.00 0.00 H new ATOM 823 N GLY A 52 1.906 7.847 -8.511 1.00 0.00 N ATOM 824 CA GLY A 52 2.526 7.934 -7.169 1.00 0.00 C ATOM 825 C GLY A 52 1.583 7.325 -6.134 1.00 0.00 C ATOM 826 O GLY A 52 1.651 7.634 -4.963 1.00 0.00 O ATOM 0 H GLY A 52 2.269 7.103 -9.107 1.00 0.00 H new ATOM 0 HA2 GLY A 52 3.480 7.407 -7.162 1.00 0.00 H new ATOM 0 HA3 GLY A 52 2.735 8.974 -6.919 1.00 0.00 H new ATOM 830 N GLU A 53 0.685 6.474 -6.560 1.00 0.00 N ATOM 831 CA GLU A 53 -0.272 5.862 -5.592 1.00 0.00 C ATOM 832 C GLU A 53 -0.597 4.429 -5.989 1.00 0.00 C ATOM 833 O GLU A 53 -0.476 4.040 -7.135 1.00 0.00 O ATOM 834 CB GLU A 53 -1.578 6.682 -5.562 1.00 0.00 C ATOM 835 CG GLU A 53 -1.305 8.116 -6.027 1.00 0.00 C ATOM 836 CD GLU A 53 -2.594 8.935 -5.936 1.00 0.00 C ATOM 837 OE1 GLU A 53 -3.635 8.405 -6.287 1.00 0.00 O ATOM 838 OE2 GLU A 53 -2.518 10.078 -5.519 1.00 0.00 O ATOM 0 H GLU A 53 0.574 6.178 -7.530 1.00 0.00 H new ATOM 0 HA GLU A 53 0.192 5.862 -4.606 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -2.324 6.217 -6.207 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -1.989 6.690 -4.553 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -0.529 8.569 -5.409 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -0.935 8.113 -7.052 1.00 0.00 H new ATOM 845 N LEU A 54 -1.026 3.642 -5.040 1.00 0.00 N ATOM 846 CA LEU A 54 -1.377 2.248 -5.338 1.00 0.00 C ATOM 847 C LEU A 54 -2.746 2.212 -5.981 1.00 0.00 C ATOM 848 O LEU A 54 -3.732 2.583 -5.392 1.00 0.00 O ATOM 849 CB LEU A 54 -1.459 1.478 -4.032 1.00 0.00 C ATOM 850 CG LEU A 54 -0.088 1.307 -3.389 1.00 0.00 C ATOM 851 CD1 LEU A 54 1.054 1.435 -4.414 1.00 0.00 C ATOM 852 CD2 LEU A 54 0.027 2.354 -2.310 1.00 0.00 C ATOM 0 H LEU A 54 -1.145 3.919 -4.066 1.00 0.00 H new ATOM 0 HA LEU A 54 -0.629 1.813 -6.001 1.00 0.00 H new ATOM 0 HB2 LEU A 54 -2.121 2.001 -3.342 1.00 0.00 H new ATOM 0 HB3 LEU A 54 -1.900 0.498 -4.215 1.00 0.00 H new ATOM 0 HG LEU A 54 0.004 0.305 -2.970 1.00 0.00 H new ATOM 0 HD11 LEU A 54 2.012 1.306 -3.910 1.00 0.00 H new ATOM 0 HD12 LEU A 54 0.942 0.669 -5.181 1.00 0.00 H new ATOM 0 HD13 LEU A 54 1.018 2.421 -4.878 1.00 0.00 H new ATOM 0 HD21 LEU A 54 0.997 2.268 -1.821 1.00 0.00 H new ATOM 0 HD22 LEU A 54 -0.069 3.345 -2.753 1.00 0.00 H new ATOM 0 HD23 LEU A 54 -0.764 2.207 -1.575 1.00 0.00 H new ATOM 864 N ASN A 55 -2.801 1.762 -7.187 1.00 0.00 N ATOM 865 CA ASN A 55 -4.117 1.699 -7.883 1.00 0.00 C ATOM 866 C ASN A 55 -4.874 0.491 -7.361 1.00 0.00 C ATOM 867 O ASN A 55 -4.379 -0.243 -6.538 1.00 0.00 O ATOM 868 CB ASN A 55 -3.948 1.571 -9.401 1.00 0.00 C ATOM 869 CG ASN A 55 -2.492 1.279 -9.745 1.00 0.00 C ATOM 870 OD1 ASN A 55 -1.592 1.941 -9.270 1.00 0.00 O ATOM 871 ND2 ASN A 55 -2.225 0.301 -10.562 1.00 0.00 N ATOM 0 H ASN A 55 -2.001 1.434 -7.728 1.00 0.00 H new ATOM 0 HA ASN A 55 -4.663 2.622 -7.685 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -4.586 0.772 -9.779 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -4.267 2.492 -9.889 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -1.257 0.089 -10.805 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -2.984 -0.253 -10.959 1.00 0.00 H new ATOM 878 N ALA A 56 -6.075 0.298 -7.817 1.00 0.00 N ATOM 879 CA ALA A 56 -6.891 -0.843 -7.317 1.00 0.00 C ATOM 880 C ALA A 56 -6.236 -2.192 -7.676 1.00 0.00 C ATOM 881 O ALA A 56 -5.931 -2.986 -6.803 1.00 0.00 O ATOM 882 CB ALA A 56 -8.286 -0.742 -7.932 1.00 0.00 C ATOM 0 H ALA A 56 -6.531 0.882 -8.518 1.00 0.00 H new ATOM 0 HA ALA A 56 -6.958 -0.795 -6.230 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -8.900 -1.570 -7.578 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -8.745 0.202 -7.639 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -8.209 -0.786 -9.018 1.00 0.00 H new ATOM 888 N ASP A 57 -6.027 -2.479 -8.934 1.00 0.00 N ATOM 889 CA ASP A 57 -5.407 -3.791 -9.300 1.00 0.00 C ATOM 890 C ASP A 57 -4.033 -3.925 -8.639 1.00 0.00 C ATOM 891 O ASP A 57 -3.719 -4.932 -8.018 1.00 0.00 O ATOM 892 CB ASP A 57 -5.249 -3.870 -10.819 1.00 0.00 C ATOM 893 CG ASP A 57 -4.707 -5.247 -11.207 1.00 0.00 C ATOM 894 OD1 ASP A 57 -5.267 -6.231 -10.753 1.00 0.00 O ATOM 895 OD2 ASP A 57 -3.742 -5.294 -11.952 1.00 0.00 O ATOM 0 H ASP A 57 -6.256 -1.869 -9.719 1.00 0.00 H new ATOM 0 HA ASP A 57 -6.050 -4.599 -8.953 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -6.209 -3.696 -11.304 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -4.571 -3.090 -11.165 1.00 0.00 H new ATOM 900 N GLU A 58 -3.218 -2.915 -8.734 1.00 0.00 N ATOM 901 CA GLU A 58 -1.886 -2.986 -8.087 1.00 0.00 C ATOM 902 C GLU A 58 -2.099 -3.021 -6.578 1.00 0.00 C ATOM 903 O GLU A 58 -1.325 -3.589 -5.838 1.00 0.00 O ATOM 904 CB GLU A 58 -1.048 -1.765 -8.482 1.00 0.00 C ATOM 905 CG GLU A 58 -0.568 -1.907 -9.930 1.00 0.00 C ATOM 906 CD GLU A 58 0.367 -3.112 -10.065 1.00 0.00 C ATOM 907 OE1 GLU A 58 -0.134 -4.207 -10.268 1.00 0.00 O ATOM 908 OE2 GLU A 58 1.567 -2.918 -9.976 1.00 0.00 O ATOM 0 H GLU A 58 -3.417 -2.047 -9.231 1.00 0.00 H new ATOM 0 HA GLU A 58 -1.351 -3.880 -8.409 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -1.640 -0.856 -8.374 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -0.192 -1.669 -7.814 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -1.424 -2.026 -10.594 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -0.049 -0.999 -10.239 1.00 0.00 H new ATOM 915 N PHE A 59 -3.163 -2.418 -6.126 1.00 0.00 N ATOM 916 CA PHE A 59 -3.478 -2.399 -4.671 1.00 0.00 C ATOM 917 C PHE A 59 -3.512 -3.833 -4.141 1.00 0.00 C ATOM 918 O PHE A 59 -2.950 -4.146 -3.113 1.00 0.00 O ATOM 919 CB PHE A 59 -4.879 -1.805 -4.509 1.00 0.00 C ATOM 920 CG PHE A 59 -4.915 -0.745 -3.453 1.00 0.00 C ATOM 921 CD1 PHE A 59 -4.798 -1.102 -2.110 1.00 0.00 C ATOM 922 CD2 PHE A 59 -5.110 0.592 -3.812 1.00 0.00 C ATOM 923 CE1 PHE A 59 -4.869 -0.119 -1.131 1.00 0.00 C ATOM 924 CE2 PHE A 59 -5.181 1.569 -2.826 1.00 0.00 C ATOM 925 CZ PHE A 59 -5.060 1.202 -1.487 1.00 0.00 C ATOM 0 H PHE A 59 -3.838 -1.930 -6.714 1.00 0.00 H new ATOM 0 HA PHE A 59 -2.730 -1.820 -4.130 1.00 0.00 H new ATOM 0 HB2 PHE A 59 -5.207 -1.383 -5.459 1.00 0.00 H new ATOM 0 HB3 PHE A 59 -5.582 -2.597 -4.253 1.00 0.00 H new ATOM 0 HD1 PHE A 59 -4.653 -2.136 -1.833 1.00 0.00 H new ATOM 0 HD2 PHE A 59 -5.205 0.865 -4.853 1.00 0.00 H new ATOM 0 HE1 PHE A 59 -4.775 -0.388 -0.089 1.00 0.00 H new ATOM 0 HE2 PHE A 59 -5.329 2.604 -3.095 1.00 0.00 H new ATOM 0 HZ PHE A 59 -5.116 1.959 -0.719 1.00 0.00 H new ATOM 935 N THR A 60 -4.163 -4.710 -4.850 1.00 0.00 N ATOM 936 CA THR A 60 -4.228 -6.122 -4.394 1.00 0.00 C ATOM 937 C THR A 60 -2.836 -6.716 -4.489 1.00 0.00 C ATOM 938 O THR A 60 -2.353 -7.351 -3.571 1.00 0.00 O ATOM 939 CB THR A 60 -5.201 -6.892 -5.274 1.00 0.00 C ATOM 940 OG1 THR A 60 -4.771 -6.832 -6.627 1.00 0.00 O ATOM 941 CG2 THR A 60 -6.578 -6.253 -5.138 1.00 0.00 C ATOM 0 H THR A 60 -4.651 -4.510 -5.723 1.00 0.00 H new ATOM 0 HA THR A 60 -4.578 -6.179 -3.363 1.00 0.00 H new ATOM 0 HB THR A 60 -5.243 -7.937 -4.967 1.00 0.00 H new ATOM 0 HG1 THR A 60 -4.767 -5.899 -6.928 1.00 0.00 H new ATOM 0 HG21 THR A 60 -7.292 -6.791 -5.762 1.00 0.00 H new ATOM 0 HG22 THR A 60 -6.899 -6.299 -4.097 1.00 0.00 H new ATOM 0 HG23 THR A 60 -6.529 -5.212 -5.457 1.00 0.00 H new ATOM 949 N SER A 61 -2.167 -6.488 -5.578 1.00 0.00 N ATOM 950 CA SER A 61 -0.787 -7.012 -5.706 1.00 0.00 C ATOM 951 C SER A 61 0.104 -6.246 -4.723 1.00 0.00 C ATOM 952 O SER A 61 1.152 -6.729 -4.273 1.00 0.00 O ATOM 953 CB SER A 61 -0.283 -6.790 -7.133 1.00 0.00 C ATOM 954 OG SER A 61 0.882 -7.576 -7.347 1.00 0.00 O ATOM 0 H SER A 61 -2.514 -5.964 -6.381 1.00 0.00 H new ATOM 0 HA SER A 61 -0.765 -8.080 -5.487 1.00 0.00 H new ATOM 0 HB2 SER A 61 -1.057 -7.063 -7.851 1.00 0.00 H new ATOM 0 HB3 SER A 61 -0.058 -5.735 -7.292 1.00 0.00 H new ATOM 0 HG SER A 61 1.207 -7.437 -8.261 1.00 0.00 H new ATOM 960 N CYS A 62 -0.358 -5.095 -4.286 1.00 0.00 N ATOM 961 CA CYS A 62 0.421 -4.338 -3.279 1.00 0.00 C ATOM 962 C CYS A 62 0.409 -5.174 -2.025 1.00 0.00 C ATOM 963 O CYS A 62 1.385 -5.282 -1.311 1.00 0.00 O ATOM 964 CB CYS A 62 -0.225 -2.978 -3.001 1.00 0.00 C ATOM 965 SG CYS A 62 0.958 -1.931 -2.119 1.00 0.00 S ATOM 0 H CYS A 62 -1.231 -4.660 -4.585 1.00 0.00 H new ATOM 0 HA CYS A 62 1.435 -4.150 -3.633 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -0.522 -2.504 -3.937 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -1.130 -3.106 -2.407 1.00 0.00 H new ATOM 0 HG CYS A 62 0.855 -2.142 -0.840 1.00 0.00 H new ATOM 971 N ILE A 63 -0.702 -5.799 -1.778 1.00 0.00 N ATOM 972 CA ILE A 63 -0.803 -6.673 -0.599 1.00 0.00 C ATOM 973 C ILE A 63 -0.189 -8.014 -0.951 1.00 0.00 C ATOM 974 O ILE A 63 0.407 -8.650 -0.108 1.00 0.00 O ATOM 975 CB ILE A 63 -2.264 -6.843 -0.192 1.00 0.00 C ATOM 976 CG1 ILE A 63 -2.925 -5.464 -0.102 1.00 0.00 C ATOM 977 CG2 ILE A 63 -2.340 -7.537 1.172 1.00 0.00 C ATOM 978 CD1 ILE A 63 -1.993 -4.487 0.617 1.00 0.00 C ATOM 0 H ILE A 63 -1.545 -5.738 -2.349 1.00 0.00 H new ATOM 0 HA ILE A 63 -0.271 -6.232 0.244 1.00 0.00 H new ATOM 0 HB ILE A 63 -2.782 -7.451 -0.934 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -3.153 -5.094 -1.102 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -3.871 -5.539 0.434 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -3.384 -7.658 1.461 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -1.865 -8.516 1.109 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -1.825 -6.931 1.918 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -2.469 -3.508 0.678 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -1.787 -4.854 1.623 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -1.058 -4.402 0.064 1.00 0.00 H new