USER MOD reduce.3.24.130724 H: found=0, std=0, add=331, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 333 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 Set 1.1: A 37 ASN : amide:sc= -3.93! C(o=-9.6!,f=-4.8!) USER MOD Set 1.2: A 47 GLN : amide:sc= -5.72! C(o=-9.6!,f=-4.8!) USER MOD Single : A 9 LYS NZ :NH3+ -135:sc= 0.316 (180deg=-1.75) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= -0.127 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 143:sc= -0.112 (180deg=-0.533) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 TYR OH : rot -177:sc= -2.32! USER MOD Single : A 48 GLN : amide:sc= -0.329 K(o=-0.33,f=0.57) USER MOD Single : A 49 GLN : amide:sc= -7.48! C(o=-7.5!,f=-11!) USER MOD Single : A 50 GLN : amide:sc= -3.69! C(o=-3.7!,f=-9.1!) USER MOD ----------------------------------------------------------------- ATOM 65 N VAL A 6 -12.631 14.383 1.641 1.00 0.45 N ATOM 66 CA VAL A 6 -11.921 13.173 1.239 1.00 0.31 C ATOM 67 C VAL A 6 -12.404 11.972 2.043 1.00 0.33 C ATOM 68 O VAL A 6 -11.965 11.757 3.171 1.00 0.55 O ATOM 69 CB VAL A 6 -10.394 13.326 1.423 1.00 0.46 C ATOM 70 CG1 VAL A 6 -9.755 13.878 0.160 1.00 0.90 C ATOM 71 CG2 VAL A 6 -10.076 14.220 2.614 1.00 1.06 C ATOM 0 HA VAL A 6 -12.132 13.013 0.182 1.00 0.31 H new ATOM 0 HB VAL A 6 -9.978 12.338 1.618 1.00 0.46 H new ATOM 0 HG11 VAL A 6 -8.680 13.978 0.310 1.00 0.90 H new ATOM 0 HG12 VAL A 6 -9.944 13.198 -0.670 1.00 0.90 H new ATOM 0 HG13 VAL A 6 -10.182 14.855 -0.067 1.00 0.90 H new ATOM 0 HG21 VAL A 6 -8.995 14.312 2.722 1.00 1.06 H new ATOM 0 HG22 VAL A 6 -10.510 15.207 2.454 1.00 1.06 H new ATOM 0 HG23 VAL A 6 -10.495 13.782 3.520 1.00 1.06 H new ATOM 81 N ILE A 7 -13.313 11.192 1.461 1.00 0.27 N ATOM 82 CA ILE A 7 -13.859 10.025 2.146 1.00 0.39 C ATOM 83 C ILE A 7 -14.301 8.944 1.164 1.00 0.46 C ATOM 84 O ILE A 7 -15.212 8.169 1.455 1.00 0.96 O ATOM 85 CB ILE A 7 -15.060 10.414 3.029 1.00 0.68 C ATOM 86 CG1 ILE A 7 -16.157 11.057 2.180 1.00 1.30 C ATOM 87 CG2 ILE A 7 -14.617 11.360 4.135 1.00 1.34 C ATOM 88 CD1 ILE A 7 -17.386 11.446 2.971 1.00 1.92 C ATOM 0 H ILE A 7 -13.684 11.346 0.523 1.00 0.27 H new ATOM 0 HA ILE A 7 -13.057 9.628 2.769 1.00 0.39 H new ATOM 0 HB ILE A 7 -15.464 9.511 3.488 1.00 0.68 H new ATOM 0 HG12 ILE A 7 -15.754 11.944 1.692 1.00 1.30 H new ATOM 0 HG13 ILE A 7 -16.448 10.363 1.391 1.00 1.30 H new ATOM 0 HG21 ILE A 7 -15.476 11.627 4.751 1.00 1.34 H new ATOM 0 HG22 ILE A 7 -13.865 10.870 4.753 1.00 1.34 H new ATOM 0 HG23 ILE A 7 -14.193 12.262 3.694 1.00 1.34 H new ATOM 0 HD11 ILE A 7 -18.121 11.896 2.303 1.00 1.92 H new ATOM 0 HD12 ILE A 7 -17.814 10.559 3.438 1.00 1.92 H new ATOM 0 HD13 ILE A 7 -17.110 12.164 3.743 1.00 1.92 H new ATOM 100 N GLY A 8 -13.662 8.892 0.000 1.00 0.32 N ATOM 101 CA GLY A 8 -14.031 7.899 -0.991 1.00 0.59 C ATOM 102 C GLY A 8 -13.118 6.688 -0.992 1.00 0.39 C ATOM 103 O GLY A 8 -11.919 6.791 -1.243 1.00 0.45 O ATOM 0 H GLY A 8 -12.901 9.514 -0.273 1.00 0.32 H new ATOM 0 HA2 GLY A 8 -15.055 7.574 -0.806 1.00 0.59 H new ATOM 0 HA3 GLY A 8 -14.016 8.358 -1.979 1.00 0.59 H new ATOM 107 N LYS A 9 -13.701 5.538 -0.697 1.00 0.38 N ATOM 108 CA LYS A 9 -13.005 4.277 -0.652 1.00 0.33 C ATOM 109 C LYS A 9 -13.987 3.216 -1.113 1.00 0.38 C ATOM 110 O LYS A 9 -15.183 3.492 -1.187 1.00 0.47 O ATOM 111 CB LYS A 9 -12.539 4.021 0.785 1.00 0.47 C ATOM 112 CG LYS A 9 -12.167 5.310 1.518 1.00 0.90 C ATOM 113 CD LYS A 9 -11.290 5.071 2.728 1.00 0.62 C ATOM 114 CE LYS A 9 -11.871 3.998 3.630 1.00 1.13 C ATOM 115 NZ LYS A 9 -13.260 4.330 4.044 1.00 1.60 N ATOM 0 H LYS A 9 -14.694 5.461 -0.478 1.00 0.38 H new ATOM 0 HA LYS A 9 -12.125 4.268 -1.295 1.00 0.33 H new ATOM 0 HB2 LYS A 9 -13.330 3.510 1.334 1.00 0.47 H new ATOM 0 HB3 LYS A 9 -11.678 3.353 0.771 1.00 0.47 H new ATOM 0 HG2 LYS A 9 -11.651 5.977 0.828 1.00 0.90 H new ATOM 0 HG3 LYS A 9 -13.078 5.819 1.832 1.00 0.90 H new ATOM 0 HD2 LYS A 9 -10.293 4.775 2.403 1.00 0.62 H new ATOM 0 HD3 LYS A 9 -11.180 5.999 3.289 1.00 0.62 H new ATOM 0 HE2 LYS A 9 -11.864 3.040 3.110 1.00 1.13 H new ATOM 0 HE3 LYS A 9 -11.244 3.885 4.514 1.00 1.13 H new ATOM 0 HZ1 LYS A 9 -13.370 4.154 5.063 1.00 1.60 H new ATOM 0 HZ2 LYS A 9 -13.452 5.332 3.843 1.00 1.60 H new ATOM 0 HZ3 LYS A 9 -13.931 3.736 3.516 1.00 1.60 H new ATOM 129 N ARG A 10 -13.530 2.013 -1.424 1.00 0.41 N ATOM 130 CA ARG A 10 -14.484 1.007 -1.863 1.00 0.57 C ATOM 131 C ARG A 10 -15.093 0.258 -0.684 1.00 0.63 C ATOM 132 O ARG A 10 -15.848 -0.697 -0.857 1.00 0.82 O ATOM 133 CB ARG A 10 -13.890 0.030 -2.856 1.00 0.61 C ATOM 134 CG ARG A 10 -13.756 0.597 -4.258 1.00 1.08 C ATOM 135 CD ARG A 10 -15.111 0.732 -4.936 1.00 1.40 C ATOM 136 NE ARG A 10 -15.705 -0.568 -5.232 1.00 2.08 N ATOM 137 CZ ARG A 10 -16.969 -0.729 -5.614 1.00 2.76 C ATOM 138 NH1 ARG A 10 -17.771 0.320 -5.726 1.00 3.07 N ATOM 139 NH2 ARG A 10 -17.431 -1.942 -5.883 1.00 3.63 N ATOM 0 H ARG A 10 -12.554 1.718 -1.385 1.00 0.41 H new ATOM 0 HA ARG A 10 -15.277 1.551 -2.376 1.00 0.57 H new ATOM 0 HB2 ARG A 10 -12.907 -0.282 -2.503 1.00 0.61 H new ATOM 0 HB3 ARG A 10 -14.514 -0.863 -2.892 1.00 0.61 H new ATOM 0 HG2 ARG A 10 -13.272 1.573 -4.212 1.00 1.08 H new ATOM 0 HG3 ARG A 10 -13.113 -0.051 -4.854 1.00 1.08 H new ATOM 0 HD2 ARG A 10 -15.783 1.300 -4.293 1.00 1.40 H new ATOM 0 HD3 ARG A 10 -14.999 1.299 -5.860 1.00 1.40 H new ATOM 0 HE ARG A 10 -15.119 -1.398 -5.141 1.00 2.08 H new ATOM 0 HH11 ARG A 10 -17.420 1.255 -5.519 1.00 3.07 H new ATOM 0 HH12 ARG A 10 -18.740 0.192 -6.019 1.00 3.07 H new ATOM 0 HH21 ARG A 10 -16.817 -2.752 -5.797 1.00 3.63 H new ATOM 0 HH22 ARG A 10 -18.400 -2.065 -6.176 1.00 3.63 H new ATOM 153 N VAL A 11 -14.752 0.711 0.511 1.00 0.56 N ATOM 154 CA VAL A 11 -15.260 0.135 1.749 1.00 0.69 C ATOM 155 C VAL A 11 -15.179 1.162 2.882 1.00 0.70 C ATOM 156 O VAL A 11 -15.206 2.366 2.631 1.00 0.76 O ATOM 157 CB VAL A 11 -14.502 -1.144 2.146 1.00 0.80 C ATOM 158 CG1 VAL A 11 -15.463 -2.129 2.803 1.00 1.30 C ATOM 159 CG2 VAL A 11 -13.815 -1.796 0.956 1.00 1.06 C ATOM 0 H VAL A 11 -14.112 1.492 0.652 1.00 0.56 H new ATOM 0 HA VAL A 11 -16.301 -0.138 1.577 1.00 0.69 H new ATOM 0 HB VAL A 11 -13.723 -0.861 2.854 1.00 0.80 H new ATOM 0 HG11 VAL A 11 -14.922 -3.033 3.083 1.00 1.30 H new ATOM 0 HG12 VAL A 11 -15.896 -1.675 3.694 1.00 1.30 H new ATOM 0 HG13 VAL A 11 -16.258 -2.384 2.102 1.00 1.30 H new ATOM 0 HG21 VAL A 11 -13.293 -2.695 1.285 1.00 1.06 H new ATOM 0 HG22 VAL A 11 -14.560 -2.063 0.207 1.00 1.06 H new ATOM 0 HG23 VAL A 11 -13.098 -1.098 0.522 1.00 1.06 H new ATOM 169 N GLY A 12 -15.080 0.691 4.120 1.00 0.78 N ATOM 170 CA GLY A 12 -15.020 1.598 5.254 1.00 0.98 C ATOM 171 C GLY A 12 -13.680 1.577 5.963 1.00 0.78 C ATOM 172 O GLY A 12 -12.813 0.763 5.647 1.00 1.06 O ATOM 0 H GLY A 12 -15.040 -0.300 4.360 1.00 0.78 H new ATOM 0 HA2 GLY A 12 -15.227 2.612 4.912 1.00 0.98 H new ATOM 0 HA3 GLY A 12 -15.804 1.335 5.964 1.00 0.98 H new ATOM 176 N ASP A 13 -13.518 2.479 6.927 1.00 0.82 N ATOM 177 CA ASP A 13 -12.279 2.578 7.690 1.00 0.83 C ATOM 178 C ASP A 13 -12.326 1.677 8.916 1.00 0.82 C ATOM 179 O ASP A 13 -12.064 2.119 10.035 1.00 1.06 O ATOM 180 CB ASP A 13 -12.034 4.026 8.118 1.00 1.20 C ATOM 181 CG ASP A 13 -13.115 4.544 9.045 1.00 1.80 C ATOM 182 OD1 ASP A 13 -14.132 5.063 8.540 1.00 2.47 O ATOM 183 OD2 ASP A 13 -12.943 4.434 10.277 1.00 2.26 O ATOM 0 H ASP A 13 -14.233 3.154 7.199 1.00 0.82 H new ATOM 0 HA ASP A 13 -11.459 2.252 7.050 1.00 0.83 H new ATOM 0 HB2 ASP A 13 -11.067 4.096 8.616 1.00 1.20 H new ATOM 0 HB3 ASP A 13 -11.983 4.660 7.233 1.00 1.20 H new ATOM 188 N ASP A 14 -12.664 0.414 8.695 1.00 0.89 N ATOM 189 CA ASP A 14 -12.750 -0.554 9.779 1.00 1.16 C ATOM 190 C ASP A 14 -11.694 -1.648 9.618 1.00 0.89 C ATOM 191 O ASP A 14 -10.574 -1.516 10.115 1.00 1.09 O ATOM 192 CB ASP A 14 -14.160 -1.156 9.834 1.00 1.77 C ATOM 193 CG ASP A 14 -14.263 -2.317 10.805 1.00 2.51 C ATOM 194 OD1 ASP A 14 -14.010 -3.467 10.386 1.00 3.29 O ATOM 195 OD2 ASP A 14 -14.601 -2.078 11.984 1.00 2.64 O ATOM 0 H ASP A 14 -12.883 0.036 7.773 1.00 0.89 H new ATOM 0 HA ASP A 14 -12.554 -0.041 10.721 1.00 1.16 H new ATOM 0 HB2 ASP A 14 -14.870 -0.382 10.123 1.00 1.77 H new ATOM 0 HB3 ASP A 14 -14.445 -1.494 8.838 1.00 1.77 H new ATOM 200 N GLY A 15 -12.048 -2.727 8.924 1.00 0.88 N ATOM 201 CA GLY A 15 -11.110 -3.813 8.720 1.00 1.20 C ATOM 202 C GLY A 15 -11.370 -4.570 7.433 1.00 1.08 C ATOM 203 O GLY A 15 -11.350 -5.801 7.419 1.00 1.44 O ATOM 0 H GLY A 15 -12.966 -2.867 8.501 1.00 0.88 H new ATOM 0 HA2 GLY A 15 -10.096 -3.415 8.705 1.00 1.20 H new ATOM 0 HA3 GLY A 15 -11.169 -4.503 9.562 1.00 1.20 H new ATOM 207 N LYS A 16 -11.613 -3.839 6.350 1.00 0.67 N ATOM 208 CA LYS A 16 -11.882 -4.471 5.063 1.00 0.55 C ATOM 209 C LYS A 16 -12.073 -3.438 3.958 1.00 0.43 C ATOM 210 O LYS A 16 -13.180 -3.229 3.482 1.00 0.44 O ATOM 211 CB LYS A 16 -13.125 -5.356 5.158 1.00 0.64 C ATOM 212 CG LYS A 16 -13.451 -6.085 3.866 1.00 1.62 C ATOM 213 CD LYS A 16 -12.308 -6.987 3.433 1.00 1.99 C ATOM 214 CE LYS A 16 -12.046 -8.083 4.454 1.00 2.62 C ATOM 215 NZ LYS A 16 -10.863 -8.908 4.092 1.00 3.40 N ATOM 0 H LYS A 16 -11.629 -2.819 6.337 1.00 0.67 H new ATOM 0 HA LYS A 16 -11.016 -5.082 4.811 1.00 0.55 H new ATOM 0 HB2 LYS A 16 -12.980 -6.088 5.952 1.00 0.64 H new ATOM 0 HB3 LYS A 16 -13.978 -4.741 5.444 1.00 0.64 H new ATOM 0 HG2 LYS A 16 -14.355 -6.680 4.000 1.00 1.62 H new ATOM 0 HG3 LYS A 16 -13.661 -5.359 3.080 1.00 1.62 H new ATOM 0 HD2 LYS A 16 -12.543 -7.436 2.468 1.00 1.99 H new ATOM 0 HD3 LYS A 16 -11.405 -6.392 3.297 1.00 1.99 H new ATOM 0 HE2 LYS A 16 -11.889 -7.635 5.435 1.00 2.62 H new ATOM 0 HE3 LYS A 16 -12.925 -8.723 4.533 1.00 2.62 H new ATOM 0 HZ1 LYS A 16 -10.719 -9.643 4.813 1.00 3.40 H new ATOM 0 HZ2 LYS A 16 -11.022 -9.356 3.167 1.00 3.40 H new ATOM 0 HZ3 LYS A 16 -10.019 -8.302 4.042 1.00 3.40 H new ATOM 229 N THR A 17 -10.982 -2.808 3.548 1.00 0.36 N ATOM 230 CA THR A 17 -11.021 -1.811 2.484 1.00 0.27 C ATOM 231 C THR A 17 -10.884 -2.470 1.122 1.00 0.26 C ATOM 232 O THR A 17 -10.714 -3.686 1.030 1.00 0.33 O ATOM 233 CB THR A 17 -9.895 -0.788 2.641 1.00 0.26 C ATOM 234 OG1 THR A 17 -10.036 0.236 1.656 1.00 0.28 O ATOM 235 CG2 THR A 17 -8.533 -1.460 2.508 1.00 0.32 C ATOM 0 H THR A 17 -10.053 -2.970 3.937 1.00 0.36 H new ATOM 0 HA THR A 17 -11.984 -1.305 2.557 1.00 0.27 H new ATOM 0 HB THR A 17 -9.961 -0.345 3.635 1.00 0.26 H new ATOM 0 HG1 THR A 17 -9.315 0.891 1.760 1.00 0.28 H new ATOM 0 HG21 THR A 17 -7.747 -0.714 2.623 1.00 0.32 H new ATOM 0 HG22 THR A 17 -8.426 -2.222 3.280 1.00 0.32 H new ATOM 0 HG23 THR A 17 -8.451 -1.925 1.526 1.00 0.32 H new ATOM 243 N ILE A 18 -10.956 -1.672 0.062 1.00 0.22 N ATOM 244 CA ILE A 18 -10.859 -2.221 -1.278 1.00 0.26 C ATOM 245 C ILE A 18 -10.208 -1.270 -2.284 1.00 0.19 C ATOM 246 O ILE A 18 -9.247 -1.650 -2.950 1.00 0.20 O ATOM 247 CB ILE A 18 -12.263 -2.665 -1.773 1.00 0.40 C ATOM 248 CG1 ILE A 18 -12.665 -3.980 -1.099 1.00 0.50 C ATOM 249 CG2 ILE A 18 -12.329 -2.822 -3.294 1.00 0.46 C ATOM 250 CD1 ILE A 18 -11.775 -5.146 -1.467 1.00 1.17 C ATOM 0 H ILE A 18 -11.079 -0.660 0.106 1.00 0.22 H new ATOM 0 HA ILE A 18 -10.199 -3.086 -1.214 1.00 0.26 H new ATOM 0 HB ILE A 18 -12.962 -1.875 -1.498 1.00 0.40 H new ATOM 0 HG12 ILE A 18 -12.645 -3.845 -0.018 1.00 0.50 H new ATOM 0 HG13 ILE A 18 -13.693 -4.219 -1.371 1.00 0.50 H new ATOM 0 HG21 ILE A 18 -13.332 -3.134 -3.584 1.00 0.46 H new ATOM 0 HG22 ILE A 18 -12.093 -1.870 -3.769 1.00 0.46 H new ATOM 0 HG23 ILE A 18 -11.609 -3.575 -3.614 1.00 0.46 H new ATOM 0 HD11 ILE A 18 -12.120 -6.043 -0.953 1.00 1.17 H new ATOM 0 HD12 ILE A 18 -11.814 -5.308 -2.544 1.00 1.17 H new ATOM 0 HD13 ILE A 18 -10.749 -4.929 -1.170 1.00 1.17 H new ATOM 262 N GLU A 19 -10.710 -0.047 -2.408 1.00 0.17 N ATOM 263 CA GLU A 19 -10.158 0.845 -3.413 1.00 0.15 C ATOM 264 C GLU A 19 -10.324 2.320 -3.087 1.00 0.17 C ATOM 265 O GLU A 19 -11.281 2.739 -2.447 1.00 0.29 O ATOM 266 CB GLU A 19 -10.774 0.547 -4.770 1.00 0.23 C ATOM 267 CG GLU A 19 -9.782 0.622 -5.918 1.00 0.78 C ATOM 268 CD GLU A 19 -10.422 0.335 -7.262 1.00 1.29 C ATOM 269 OE1 GLU A 19 -10.582 -0.857 -7.601 1.00 1.76 O ATOM 270 OE2 GLU A 19 -10.762 1.301 -7.976 1.00 1.92 O ATOM 0 H GLU A 19 -11.470 0.337 -1.847 1.00 0.17 H new ATOM 0 HA GLU A 19 -9.085 0.653 -3.429 1.00 0.15 H new ATOM 0 HB2 GLU A 19 -11.217 -0.449 -4.748 1.00 0.23 H new ATOM 0 HB3 GLU A 19 -11.584 1.252 -4.955 1.00 0.23 H new ATOM 0 HG2 GLU A 19 -9.331 1.614 -5.939 1.00 0.78 H new ATOM 0 HG3 GLU A 19 -8.976 -0.091 -5.744 1.00 0.78 H new ATOM 277 N TYR A 20 -9.362 3.078 -3.583 1.00 0.13 N ATOM 278 CA TYR A 20 -9.281 4.528 -3.414 1.00 0.13 C ATOM 279 C TYR A 20 -10.203 5.355 -4.317 1.00 0.13 C ATOM 280 O TYR A 20 -10.369 5.082 -5.504 1.00 0.17 O ATOM 281 CB TYR A 20 -7.834 4.987 -3.617 1.00 0.14 C ATOM 282 CG TYR A 20 -7.184 4.550 -4.933 1.00 0.17 C ATOM 283 CD1 TYR A 20 -7.916 3.821 -5.858 1.00 0.20 C ATOM 284 CD2 TYR A 20 -5.859 4.851 -5.251 1.00 0.40 C ATOM 285 CE1 TYR A 20 -7.362 3.409 -7.054 1.00 0.20 C ATOM 286 CE2 TYR A 20 -5.300 4.444 -6.447 1.00 0.47 C ATOM 287 CZ TYR A 20 -5.947 3.787 -7.312 1.00 0.31 C ATOM 288 OH TYR A 20 -5.501 3.319 -8.538 1.00 0.38 O ATOM 0 H TYR A 20 -8.591 2.696 -4.131 1.00 0.13 H new ATOM 0 HA TYR A 20 -9.630 4.713 -2.398 1.00 0.13 H new ATOM 0 HB2 TYR A 20 -7.805 6.075 -3.561 1.00 0.14 H new ATOM 0 HB3 TYR A 20 -7.232 4.609 -2.791 1.00 0.14 H new ATOM 0 HD1 TYR A 20 -8.943 3.570 -5.638 1.00 0.20 H new ATOM 0 HD2 TYR A 20 -5.260 5.412 -4.549 1.00 0.40 H new ATOM 0 HE1 TYR A 20 -7.932 2.837 -7.771 1.00 0.20 H new ATOM 0 HE2 TYR A 20 -4.270 4.697 -6.651 1.00 0.47 H new ATOM 0 HH TYR A 20 -4.568 3.588 -8.671 1.00 0.38 H new ATOM 298 N LEU A 21 -10.803 6.382 -3.703 1.00 0.13 N ATOM 299 CA LEU A 21 -11.675 7.321 -4.392 1.00 0.15 C ATOM 300 C LEU A 21 -11.631 8.688 -3.691 1.00 0.18 C ATOM 301 O LEU A 21 -12.030 8.807 -2.538 1.00 0.25 O ATOM 302 CB LEU A 21 -13.110 6.789 -4.423 1.00 0.20 C ATOM 303 CG LEU A 21 -13.303 5.495 -5.216 1.00 0.80 C ATOM 304 CD1 LEU A 21 -14.699 4.934 -4.995 1.00 1.67 C ATOM 305 CD2 LEU A 21 -13.058 5.740 -6.698 1.00 1.26 C ATOM 0 H LEU A 21 -10.692 6.580 -2.709 1.00 0.13 H new ATOM 0 HA LEU A 21 -11.326 7.438 -5.418 1.00 0.15 H new ATOM 0 HB2 LEU A 21 -13.442 6.622 -3.398 1.00 0.20 H new ATOM 0 HB3 LEU A 21 -13.757 7.557 -4.847 1.00 0.20 H new ATOM 0 HG LEU A 21 -12.579 4.763 -4.860 1.00 0.80 H new ATOM 0 HD11 LEU A 21 -14.816 4.014 -5.568 1.00 1.67 H new ATOM 0 HD12 LEU A 21 -14.843 4.723 -3.935 1.00 1.67 H new ATOM 0 HD13 LEU A 21 -15.440 5.663 -5.324 1.00 1.67 H new ATOM 0 HD21 LEU A 21 -13.199 4.810 -7.249 1.00 1.26 H new ATOM 0 HD22 LEU A 21 -13.761 6.489 -7.064 1.00 1.26 H new ATOM 0 HD23 LEU A 21 -12.039 6.097 -6.844 1.00 1.26 H new ATOM 317 N VAL A 22 -11.121 9.714 -4.368 1.00 0.18 N ATOM 318 CA VAL A 22 -11.066 11.049 -3.770 1.00 0.23 C ATOM 319 C VAL A 22 -12.193 11.914 -4.347 1.00 0.27 C ATOM 320 O VAL A 22 -12.257 12.130 -5.557 1.00 0.51 O ATOM 321 CB VAL A 22 -9.681 11.735 -3.987 1.00 0.25 C ATOM 322 CG1 VAL A 22 -9.775 13.261 -4.064 1.00 0.59 C ATOM 323 CG2 VAL A 22 -8.727 11.350 -2.874 1.00 0.55 C ATOM 0 H VAL A 22 -10.746 9.652 -5.314 1.00 0.18 H new ATOM 0 HA VAL A 22 -11.200 10.942 -2.694 1.00 0.23 H new ATOM 0 HB VAL A 22 -9.308 11.381 -4.948 1.00 0.25 H new ATOM 0 HG11 VAL A 22 -8.780 13.680 -4.216 1.00 0.59 H new ATOM 0 HG12 VAL A 22 -10.419 13.544 -4.897 1.00 0.59 H new ATOM 0 HG13 VAL A 22 -10.193 13.647 -3.134 1.00 0.59 H new ATOM 0 HG21 VAL A 22 -7.764 11.835 -3.036 1.00 0.55 H new ATOM 0 HG22 VAL A 22 -9.137 11.670 -1.916 1.00 0.55 H new ATOM 0 HG23 VAL A 22 -8.592 10.268 -2.868 1.00 0.55 H new ATOM 333 N LYS A 23 -13.074 12.403 -3.483 1.00 0.37 N ATOM 334 CA LYS A 23 -14.175 13.248 -3.929 1.00 0.43 C ATOM 335 C LYS A 23 -14.217 14.542 -3.130 1.00 0.50 C ATOM 336 O LYS A 23 -14.819 14.607 -2.060 1.00 0.69 O ATOM 337 CB LYS A 23 -15.511 12.511 -3.808 1.00 0.52 C ATOM 338 CG LYS A 23 -15.594 11.256 -4.661 1.00 0.58 C ATOM 339 CD LYS A 23 -15.176 10.019 -3.881 1.00 1.00 C ATOM 340 CE LYS A 23 -16.162 9.703 -2.768 1.00 1.90 C ATOM 341 NZ LYS A 23 -17.557 9.582 -3.276 1.00 1.88 N ATOM 0 H LYS A 23 -13.049 12.231 -2.478 1.00 0.37 H new ATOM 0 HA LYS A 23 -14.008 13.491 -4.978 1.00 0.43 H new ATOM 0 HB2 LYS A 23 -15.675 12.242 -2.764 1.00 0.52 H new ATOM 0 HB3 LYS A 23 -16.317 13.188 -4.093 1.00 0.52 H new ATOM 0 HG2 LYS A 23 -16.614 11.130 -5.025 1.00 0.58 H new ATOM 0 HG3 LYS A 23 -14.955 11.368 -5.537 1.00 0.58 H new ATOM 0 HD2 LYS A 23 -15.105 9.168 -4.558 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -14.184 10.173 -3.457 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -15.872 8.772 -2.280 1.00 1.90 H new ATOM 0 HE3 LYS A 23 -16.118 10.487 -2.012 1.00 1.90 H new ATOM 0 HZ1 LYS A 23 -18.051 8.827 -2.759 1.00 1.88 H new ATOM 0 HZ2 LYS A 23 -18.057 10.483 -3.135 1.00 1.88 H new ATOM 0 HZ3 LYS A 23 -17.538 9.352 -4.290 1.00 1.88 H new ATOM 355 N TRP A 24 -13.572 15.571 -3.666 1.00 0.52 N ATOM 356 CA TRP A 24 -13.522 16.871 -3.015 1.00 0.60 C ATOM 357 C TRP A 24 -14.919 17.350 -2.638 1.00 0.73 C ATOM 358 O TRP A 24 -15.908 16.656 -2.876 1.00 1.03 O ATOM 359 CB TRP A 24 -12.842 17.882 -3.935 1.00 0.74 C ATOM 360 CG TRP A 24 -11.408 17.545 -4.152 1.00 0.73 C ATOM 361 CD1 TRP A 24 -10.762 17.389 -5.343 1.00 0.80 C ATOM 362 CD2 TRP A 24 -10.446 17.288 -3.133 1.00 0.75 C ATOM 363 NE1 TRP A 24 -9.447 17.058 -5.122 1.00 0.88 N ATOM 364 CE2 TRP A 24 -9.230 16.989 -3.770 1.00 0.86 C ATOM 365 CE3 TRP A 24 -10.499 17.285 -1.737 1.00 0.73 C ATOM 366 CZ2 TRP A 24 -8.077 16.690 -3.056 1.00 0.99 C ATOM 367 CZ3 TRP A 24 -9.357 16.987 -1.032 1.00 0.84 C ATOM 368 CH2 TRP A 24 -8.163 16.692 -1.691 1.00 0.98 C ATOM 0 H TRP A 24 -13.074 15.528 -4.555 1.00 0.52 H new ATOM 0 HA TRP A 24 -12.943 16.776 -2.096 1.00 0.60 H new ATOM 0 HB2 TRP A 24 -13.360 17.908 -4.894 1.00 0.74 H new ATOM 0 HB3 TRP A 24 -12.921 18.879 -3.503 1.00 0.74 H new ATOM 0 HD1 TRP A 24 -11.217 17.508 -6.315 1.00 0.80 H new ATOM 0 HE1 TRP A 24 -8.747 16.891 -5.845 1.00 0.88 H new ATOM 0 HE3 TRP A 24 -11.420 17.513 -1.221 1.00 0.73 H new ATOM 0 HZ2 TRP A 24 -7.148 16.465 -3.559 1.00 0.99 H new ATOM 0 HZ3 TRP A 24 -9.384 16.981 0.048 1.00 0.84 H new ATOM 0 HH2 TRP A 24 -7.284 16.459 -1.108 1.00 0.98 H new ATOM 433 N ASP A 29 -14.801 13.334 -7.773 1.00 0.58 N ATOM 434 CA ASP A 29 -13.929 12.516 -8.611 1.00 0.43 C ATOM 435 C ASP A 29 -12.671 13.286 -9.003 1.00 0.38 C ATOM 436 O ASP A 29 -12.538 13.742 -10.139 1.00 0.52 O ATOM 437 CB ASP A 29 -14.677 12.058 -9.864 1.00 0.61 C ATOM 438 CG ASP A 29 -15.862 11.171 -9.536 1.00 1.33 C ATOM 439 OD1 ASP A 29 -16.957 11.713 -9.276 1.00 2.22 O ATOM 440 OD2 ASP A 29 -15.695 9.932 -9.542 1.00 1.36 O ATOM 0 HA ASP A 29 -13.629 11.640 -8.036 1.00 0.43 H new ATOM 0 HB2 ASP A 29 -15.022 12.931 -10.418 1.00 0.61 H new ATOM 0 HB3 ASP A 29 -13.991 11.517 -10.516 1.00 0.61 H new ATOM 445 N ALA A 30 -11.750 13.423 -8.054 1.00 0.32 N ATOM 446 CA ALA A 30 -10.500 14.132 -8.297 1.00 0.35 C ATOM 447 C ALA A 30 -9.361 13.163 -8.530 1.00 0.37 C ATOM 448 O ALA A 30 -8.803 13.068 -9.624 1.00 0.71 O ATOM 449 CB ALA A 30 -10.184 15.058 -7.133 1.00 0.40 C ATOM 0 H ALA A 30 -11.847 13.052 -7.109 1.00 0.32 H new ATOM 0 HA ALA A 30 -10.619 14.732 -9.199 1.00 0.35 H new ATOM 0 HB1 ALA A 30 -9.248 15.581 -7.328 1.00 0.40 H new ATOM 0 HB2 ALA A 30 -10.988 15.785 -7.017 1.00 0.40 H new ATOM 0 HB3 ALA A 30 -10.089 14.473 -6.218 1.00 0.40 H new ATOM 455 N THR A 31 -9.036 12.455 -7.481 1.00 0.31 N ATOM 456 CA THR A 31 -7.972 11.462 -7.504 1.00 0.29 C ATOM 457 C THR A 31 -8.415 10.203 -6.738 1.00 0.20 C ATOM 458 O THR A 31 -9.405 9.580 -7.119 1.00 0.19 O ATOM 459 CB THR A 31 -6.661 12.042 -6.934 1.00 0.38 C ATOM 460 OG1 THR A 31 -6.413 13.331 -7.507 1.00 1.31 O ATOM 461 CG2 THR A 31 -5.484 11.125 -7.230 1.00 1.25 C ATOM 0 H THR A 31 -9.499 12.545 -6.577 1.00 0.31 H new ATOM 0 HA THR A 31 -7.774 11.181 -8.538 1.00 0.29 H new ATOM 0 HB THR A 31 -6.770 12.130 -5.853 1.00 0.38 H new ATOM 0 HG1 THR A 31 -5.581 13.697 -7.142 1.00 1.31 H new ATOM 0 HG21 THR A 31 -4.573 11.558 -6.817 1.00 1.25 H new ATOM 0 HG22 THR A 31 -5.660 10.149 -6.777 1.00 1.25 H new ATOM 0 HG23 THR A 31 -5.375 11.010 -8.308 1.00 1.25 H new ATOM 469 N TRP A 32 -7.709 9.813 -5.667 1.00 0.18 N ATOM 470 CA TRP A 32 -8.105 8.637 -4.906 1.00 0.16 C ATOM 471 C TRP A 32 -7.632 8.726 -3.448 1.00 0.21 C ATOM 472 O TRP A 32 -6.561 9.267 -3.176 1.00 0.29 O ATOM 473 CB TRP A 32 -7.535 7.388 -5.556 1.00 0.17 C ATOM 474 CG TRP A 32 -7.294 7.502 -7.035 1.00 0.22 C ATOM 475 CD1 TRP A 32 -6.135 7.877 -7.649 1.00 0.29 C ATOM 476 CD2 TRP A 32 -8.236 7.239 -8.081 1.00 0.27 C ATOM 477 NE1 TRP A 32 -6.298 7.862 -9.014 1.00 0.35 N ATOM 478 CE2 TRP A 32 -7.579 7.474 -9.304 1.00 0.34 C ATOM 479 CE3 TRP A 32 -9.571 6.827 -8.101 1.00 0.31 C ATOM 480 CZ2 TRP A 32 -8.213 7.309 -10.534 1.00 0.42 C ATOM 481 CZ3 TRP A 32 -10.200 6.664 -9.322 1.00 0.40 C ATOM 482 CH2 TRP A 32 -9.520 6.906 -10.523 1.00 0.44 C ATOM 0 H TRP A 32 -6.877 10.290 -5.319 1.00 0.18 H new ATOM 0 HA TRP A 32 -9.194 8.587 -4.905 1.00 0.16 H new ATOM 0 HB2 TRP A 32 -6.594 7.138 -5.067 1.00 0.17 H new ATOM 0 HB3 TRP A 32 -8.218 6.558 -5.376 1.00 0.17 H new ATOM 0 HD1 TRP A 32 -5.223 8.146 -7.138 1.00 0.29 H new ATOM 0 HE1 TRP A 32 -5.581 8.101 -9.699 1.00 0.35 H new ATOM 0 HE3 TRP A 32 -10.102 6.639 -7.180 1.00 0.31 H new ATOM 0 HZ2 TRP A 32 -7.692 7.493 -11.462 1.00 0.42 H new ATOM 0 HZ3 TRP A 32 -11.231 6.345 -9.350 1.00 0.40 H new ATOM 0 HH2 TRP A 32 -10.039 6.771 -11.460 1.00 0.44 H new ATOM 493 N GLU A 33 -8.432 8.199 -2.507 1.00 0.20 N ATOM 494 CA GLU A 33 -8.064 8.229 -1.092 1.00 0.26 C ATOM 495 C GLU A 33 -7.263 6.959 -0.706 1.00 0.26 C ATOM 496 O GLU A 33 -6.035 7.002 -0.714 1.00 0.30 O ATOM 497 CB GLU A 33 -9.300 8.430 -0.203 1.00 0.30 C ATOM 498 CG GLU A 33 -9.676 9.887 0.025 1.00 0.47 C ATOM 499 CD GLU A 33 -8.496 10.731 0.465 1.00 0.93 C ATOM 500 OE1 GLU A 33 -7.729 11.179 -0.411 1.00 1.98 O ATOM 501 OE2 GLU A 33 -8.340 10.948 1.686 1.00 1.06 O ATOM 0 H GLU A 33 -9.328 7.752 -2.703 1.00 0.20 H new ATOM 0 HA GLU A 33 -7.412 9.086 -0.923 1.00 0.26 H new ATOM 0 HB2 GLU A 33 -10.147 7.915 -0.656 1.00 0.30 H new ATOM 0 HB3 GLU A 33 -9.119 7.958 0.763 1.00 0.30 H new ATOM 0 HG2 GLU A 33 -10.090 10.300 -0.895 1.00 0.47 H new ATOM 0 HG3 GLU A 33 -10.460 9.942 0.781 1.00 0.47 H new ATOM 508 N PRO A 34 -7.932 5.819 -0.357 1.00 0.25 N ATOM 509 CA PRO A 34 -7.276 4.556 0.002 1.00 0.28 C ATOM 510 C PRO A 34 -5.863 4.355 -0.584 1.00 0.30 C ATOM 511 O PRO A 34 -4.934 4.956 -0.086 1.00 0.60 O ATOM 512 CB PRO A 34 -8.296 3.544 -0.504 1.00 0.30 C ATOM 513 CG PRO A 34 -9.593 4.165 -0.147 1.00 0.28 C ATOM 514 CD PRO A 34 -9.390 5.661 -0.221 1.00 0.24 C ATOM 0 HA PRO A 34 -7.053 4.483 1.066 1.00 0.28 H new ATOM 0 HB2 PRO A 34 -8.207 3.386 -1.579 1.00 0.30 H new ATOM 0 HB3 PRO A 34 -8.170 2.572 -0.027 1.00 0.30 H new ATOM 0 HG2 PRO A 34 -10.377 3.846 -0.833 1.00 0.28 H new ATOM 0 HG3 PRO A 34 -9.904 3.865 0.854 1.00 0.28 H new ATOM 0 HD2 PRO A 34 -9.919 6.094 -1.070 1.00 0.24 H new ATOM 0 HD3 PRO A 34 -9.763 6.159 0.674 1.00 0.24 H new ATOM 522 N GLN A 35 -5.652 3.542 -1.625 1.00 0.28 N ATOM 523 CA GLN A 35 -4.287 3.350 -2.114 1.00 0.26 C ATOM 524 C GLN A 35 -3.767 4.578 -2.889 1.00 0.23 C ATOM 525 O GLN A 35 -3.422 4.534 -4.067 1.00 0.26 O ATOM 526 CB GLN A 35 -4.148 1.995 -2.851 1.00 0.40 C ATOM 527 CG GLN A 35 -3.285 1.985 -4.107 1.00 0.84 C ATOM 528 CD GLN A 35 -3.050 0.587 -4.641 1.00 1.32 C ATOM 529 OE1 GLN A 35 -3.817 0.087 -5.465 1.00 2.07 O ATOM 530 NE2 GLN A 35 -1.984 -0.055 -4.175 1.00 1.84 N ATOM 0 H GLN A 35 -6.376 3.027 -2.126 1.00 0.28 H new ATOM 0 HA GLN A 35 -3.615 3.280 -1.259 1.00 0.26 H new ATOM 0 HB2 GLN A 35 -3.738 1.267 -2.151 1.00 0.40 H new ATOM 0 HB3 GLN A 35 -5.146 1.651 -3.121 1.00 0.40 H new ATOM 0 HG2 GLN A 35 -3.765 2.589 -4.878 1.00 0.84 H new ATOM 0 HG3 GLN A 35 -2.325 2.452 -3.888 1.00 0.84 H new ATOM 0 HE21 GLN A 35 -1.375 0.396 -3.493 1.00 1.84 H new ATOM 0 HE22 GLN A 35 -1.775 -0.999 -4.499 1.00 1.84 H new ATOM 539 N ASP A 36 -3.729 5.691 -2.168 1.00 0.25 N ATOM 540 CA ASP A 36 -3.249 6.967 -2.669 1.00 0.29 C ATOM 541 C ASP A 36 -2.731 7.749 -1.472 1.00 0.34 C ATOM 542 O ASP A 36 -3.491 8.438 -0.811 1.00 0.51 O ATOM 543 CB ASP A 36 -4.373 7.737 -3.364 1.00 0.34 C ATOM 544 CG ASP A 36 -4.106 7.937 -4.843 1.00 0.53 C ATOM 545 OD1 ASP A 36 -4.207 6.952 -5.605 1.00 0.83 O ATOM 546 OD2 ASP A 36 -3.793 9.079 -5.240 1.00 0.83 O ATOM 0 H ASP A 36 -4.039 5.730 -1.197 1.00 0.25 H new ATOM 0 HA ASP A 36 -2.461 6.816 -3.406 1.00 0.29 H new ATOM 0 HB2 ASP A 36 -5.312 7.198 -3.236 1.00 0.34 H new ATOM 0 HB3 ASP A 36 -4.495 8.708 -2.885 1.00 0.34 H new ATOM 551 N ASN A 37 -1.440 7.663 -1.200 1.00 0.29 N ATOM 552 CA ASN A 37 -0.883 8.316 -0.022 1.00 0.34 C ATOM 553 C ASN A 37 -0.434 9.747 -0.295 1.00 0.48 C ATOM 554 O ASN A 37 0.599 10.199 0.196 1.00 0.58 O ATOM 555 CB ASN A 37 0.256 7.465 0.549 1.00 0.34 C ATOM 556 CG ASN A 37 0.920 8.089 1.766 1.00 0.67 C ATOM 557 OD1 ASN A 37 2.117 7.912 1.990 1.00 1.41 O ATOM 558 ND2 ASN A 37 0.147 8.820 2.563 1.00 1.45 N ATOM 0 H ASN A 37 -0.763 7.155 -1.769 1.00 0.29 H new ATOM 0 HA ASN A 37 -1.676 8.394 0.721 1.00 0.34 H new ATOM 0 HB2 ASN A 37 -0.133 6.483 0.819 1.00 0.34 H new ATOM 0 HB3 ASN A 37 1.007 7.308 -0.226 1.00 0.34 H new ATOM 0 HD21 ASN A 37 0.542 9.258 3.395 1.00 1.45 H new ATOM 0 HD22 ASN A 37 -0.841 8.943 2.342 1.00 1.45 H new ATOM 565 N VAL A 38 -1.223 10.457 -1.092 1.00 0.54 N ATOM 566 CA VAL A 38 -0.947 11.854 -1.390 1.00 0.71 C ATOM 567 C VAL A 38 -1.425 12.720 -0.227 1.00 0.76 C ATOM 568 O VAL A 38 -2.506 12.488 0.313 1.00 1.43 O ATOM 569 CB VAL A 38 -1.641 12.307 -2.690 1.00 0.94 C ATOM 570 CG1 VAL A 38 -3.142 12.080 -2.603 1.00 1.55 C ATOM 571 CG2 VAL A 38 -1.331 13.769 -2.982 1.00 1.64 C ATOM 0 H VAL A 38 -2.059 10.087 -1.543 1.00 0.54 H new ATOM 0 HA VAL A 38 0.128 11.966 -1.529 1.00 0.71 H new ATOM 0 HB VAL A 38 -1.254 11.707 -3.513 1.00 0.94 H new ATOM 0 HG11 VAL A 38 -3.614 12.406 -3.530 1.00 1.55 H new ATOM 0 HG12 VAL A 38 -3.341 11.020 -2.448 1.00 1.55 H new ATOM 0 HG13 VAL A 38 -3.549 12.651 -1.769 1.00 1.55 H new ATOM 0 HG21 VAL A 38 -1.830 14.070 -3.903 1.00 1.64 H new ATOM 0 HG22 VAL A 38 -1.687 14.388 -2.158 1.00 1.64 H new ATOM 0 HG23 VAL A 38 -0.254 13.897 -3.094 1.00 1.64 H new ATOM 581 N ASP A 39 -0.609 13.704 0.164 1.00 0.68 N ATOM 582 CA ASP A 39 -0.917 14.605 1.287 1.00 0.69 C ATOM 583 C ASP A 39 -0.394 14.026 2.592 1.00 0.71 C ATOM 584 O ASP A 39 0.253 14.711 3.385 1.00 1.42 O ATOM 585 CB ASP A 39 -2.421 14.898 1.403 1.00 0.74 C ATOM 586 CG ASP A 39 -3.042 15.284 0.075 1.00 1.27 C ATOM 587 OD1 ASP A 39 -2.875 16.451 -0.342 1.00 1.35 O ATOM 588 OD2 ASP A 39 -3.691 14.421 -0.552 1.00 2.06 O ATOM 0 H ASP A 39 0.284 13.901 -0.287 1.00 0.68 H new ATOM 0 HA ASP A 39 -0.415 15.551 1.085 1.00 0.69 H new ATOM 0 HB2 ASP A 39 -2.930 14.018 1.796 1.00 0.74 H new ATOM 0 HB3 ASP A 39 -2.577 15.703 2.121 1.00 0.74 H new ATOM 593 N SER A 40 -0.688 12.757 2.796 1.00 0.43 N ATOM 594 CA SER A 40 -0.241 12.017 3.971 1.00 0.32 C ATOM 595 C SER A 40 -0.984 12.419 5.244 1.00 0.26 C ATOM 596 O SER A 40 -0.566 12.062 6.346 1.00 0.31 O ATOM 597 CB SER A 40 1.266 12.199 4.169 1.00 0.41 C ATOM 598 OG SER A 40 1.980 11.858 2.992 1.00 1.39 O ATOM 0 H SER A 40 -1.248 12.202 2.149 1.00 0.43 H new ATOM 0 HA SER A 40 -0.467 10.967 3.786 1.00 0.32 H new ATOM 0 HB2 SER A 40 1.478 13.233 4.440 1.00 0.41 H new ATOM 0 HB3 SER A 40 1.605 11.577 4.997 1.00 0.41 H new ATOM 0 HG SER A 40 2.940 11.984 3.144 1.00 1.39 H new ATOM 604 N THR A 41 -2.082 13.153 5.102 1.00 0.25 N ATOM 605 CA THR A 41 -2.856 13.580 6.265 1.00 0.26 C ATOM 606 C THR A 41 -4.291 13.073 6.202 1.00 0.24 C ATOM 607 O THR A 41 -4.695 12.229 7.000 1.00 0.27 O ATOM 608 CB THR A 41 -2.873 15.113 6.401 1.00 0.37 C ATOM 609 OG1 THR A 41 -1.533 15.615 6.439 1.00 1.39 O ATOM 610 CG2 THR A 41 -3.611 15.537 7.662 1.00 1.35 C ATOM 0 H THR A 41 -2.454 13.463 4.204 1.00 0.25 H new ATOM 0 HA THR A 41 -2.364 13.149 7.136 1.00 0.26 H new ATOM 0 HB THR A 41 -3.394 15.526 5.537 1.00 0.37 H new ATOM 0 HG1 THR A 41 -1.552 16.591 6.524 1.00 1.39 H new ATOM 0 HG21 THR A 41 -3.610 16.624 7.736 1.00 1.35 H new ATOM 0 HG22 THR A 41 -4.639 15.177 7.620 1.00 1.35 H new ATOM 0 HG23 THR A 41 -3.114 15.113 8.534 1.00 1.35 H new ATOM 618 N LEU A 42 -5.057 13.595 5.256 1.00 0.29 N ATOM 619 CA LEU A 42 -6.449 13.199 5.102 1.00 0.32 C ATOM 620 C LEU A 42 -6.570 11.869 4.377 1.00 0.26 C ATOM 621 O LEU A 42 -7.544 11.144 4.565 1.00 0.29 O ATOM 622 CB LEU A 42 -7.228 14.278 4.351 1.00 0.46 C ATOM 623 CG LEU A 42 -7.170 15.672 4.977 1.00 0.95 C ATOM 624 CD1 LEU A 42 -7.961 16.666 4.141 1.00 1.83 C ATOM 625 CD2 LEU A 42 -7.697 15.637 6.404 1.00 1.60 C ATOM 0 H LEU A 42 -4.739 14.293 4.584 1.00 0.29 H new ATOM 0 HA LEU A 42 -6.873 13.080 6.099 1.00 0.32 H new ATOM 0 HB2 LEU A 42 -6.846 14.338 3.332 1.00 0.46 H new ATOM 0 HB3 LEU A 42 -8.271 13.970 4.283 1.00 0.46 H new ATOM 0 HG LEU A 42 -6.129 15.995 5.001 1.00 0.95 H new ATOM 0 HD11 LEU A 42 -7.908 17.652 4.602 1.00 1.83 H new ATOM 0 HD12 LEU A 42 -7.541 16.712 3.136 1.00 1.83 H new ATOM 0 HD13 LEU A 42 -9.002 16.347 4.085 1.00 1.83 H new ATOM 0 HD21 LEU A 42 -7.649 16.637 6.834 1.00 1.60 H new ATOM 0 HD22 LEU A 42 -8.731 15.293 6.402 1.00 1.60 H new ATOM 0 HD23 LEU A 42 -7.089 14.956 7.000 1.00 1.60 H new ATOM 637 N VAL A 43 -5.582 11.541 3.552 1.00 0.25 N ATOM 638 CA VAL A 43 -5.625 10.293 2.808 1.00 0.27 C ATOM 639 C VAL A 43 -4.947 9.157 3.562 1.00 0.24 C ATOM 640 O VAL A 43 -5.571 8.137 3.834 1.00 0.29 O ATOM 641 CB VAL A 43 -4.992 10.426 1.422 1.00 0.36 C ATOM 642 CG1 VAL A 43 -5.541 9.338 0.528 1.00 0.53 C ATOM 643 CG2 VAL A 43 -5.250 11.804 0.826 1.00 0.49 C ATOM 0 H VAL A 43 -4.755 12.113 3.384 1.00 0.25 H new ATOM 0 HA VAL A 43 -6.682 10.056 2.688 1.00 0.27 H new ATOM 0 HB VAL A 43 -3.911 10.314 1.509 1.00 0.36 H new ATOM 0 HG11 VAL A 43 -5.096 9.423 -0.464 1.00 0.53 H new ATOM 0 HG12 VAL A 43 -5.300 8.363 0.951 1.00 0.53 H new ATOM 0 HG13 VAL A 43 -6.623 9.442 0.451 1.00 0.53 H new ATOM 0 HG21 VAL A 43 -4.787 11.867 -0.159 1.00 0.49 H new ATOM 0 HG22 VAL A 43 -6.324 11.965 0.733 1.00 0.49 H new ATOM 0 HG23 VAL A 43 -4.823 12.567 1.477 1.00 0.49 H new ATOM 653 N LEU A 44 -3.654 9.328 3.852 1.00 0.20 N ATOM 654 CA LEU A 44 -2.861 8.331 4.602 1.00 0.22 C ATOM 655 C LEU A 44 -3.719 7.534 5.585 1.00 0.25 C ATOM 656 O LEU A 44 -3.536 6.328 5.741 1.00 0.38 O ATOM 657 CB LEU A 44 -1.719 9.019 5.352 1.00 0.23 C ATOM 658 CG LEU A 44 -0.945 8.134 6.332 1.00 0.37 C ATOM 659 CD1 LEU A 44 0.486 8.631 6.472 1.00 1.13 C ATOM 660 CD2 LEU A 44 -1.629 8.110 7.693 1.00 1.29 C ATOM 0 H LEU A 44 -3.123 10.155 3.578 1.00 0.20 H new ATOM 0 HA LEU A 44 -2.453 7.630 3.874 1.00 0.22 H new ATOM 0 HB2 LEU A 44 -1.018 9.420 4.621 1.00 0.23 H new ATOM 0 HB3 LEU A 44 -2.128 9.867 5.901 1.00 0.23 H new ATOM 0 HG LEU A 44 -0.929 7.118 5.938 1.00 0.37 H new ATOM 0 HD11 LEU A 44 1.026 7.993 7.172 1.00 1.13 H new ATOM 0 HD12 LEU A 44 0.978 8.601 5.500 1.00 1.13 H new ATOM 0 HD13 LEU A 44 0.481 9.655 6.845 1.00 1.13 H new ATOM 0 HD21 LEU A 44 -1.062 7.475 8.374 1.00 1.29 H new ATOM 0 HD22 LEU A 44 -1.676 9.122 8.095 1.00 1.29 H new ATOM 0 HD23 LEU A 44 -2.639 7.715 7.586 1.00 1.29 H new ATOM 672 N LEU A 45 -4.648 8.214 6.248 1.00 0.22 N ATOM 673 CA LEU A 45 -5.549 7.554 7.183 1.00 0.27 C ATOM 674 C LEU A 45 -6.435 6.593 6.412 1.00 0.25 C ATOM 675 O LEU A 45 -6.450 5.396 6.682 1.00 0.29 O ATOM 676 CB LEU A 45 -6.390 8.586 7.929 1.00 0.32 C ATOM 677 CG LEU A 45 -5.589 9.707 8.592 1.00 0.34 C ATOM 678 CD1 LEU A 45 -6.519 10.687 9.288 1.00 0.43 C ATOM 679 CD2 LEU A 45 -4.584 9.129 9.577 1.00 0.37 C ATOM 0 H LEU A 45 -4.796 9.219 6.155 1.00 0.22 H new ATOM 0 HA LEU A 45 -4.971 6.999 7.922 1.00 0.27 H new ATOM 0 HB2 LEU A 45 -7.099 9.030 7.230 1.00 0.32 H new ATOM 0 HB3 LEU A 45 -6.974 8.074 8.694 1.00 0.32 H new ATOM 0 HG LEU A 45 -5.042 10.246 7.819 1.00 0.34 H new ATOM 0 HD11 LEU A 45 -5.931 11.478 9.754 1.00 0.43 H new ATOM 0 HD12 LEU A 45 -7.200 11.124 8.558 1.00 0.43 H new ATOM 0 HD13 LEU A 45 -7.093 10.163 10.052 1.00 0.43 H new ATOM 0 HD21 LEU A 45 -4.022 9.939 10.041 1.00 0.37 H new ATOM 0 HD22 LEU A 45 -5.112 8.566 10.347 1.00 0.37 H new ATOM 0 HD23 LEU A 45 -3.898 8.466 9.050 1.00 0.37 H new ATOM 691 N TYR A 46 -7.174 7.124 5.449 1.00 0.28 N ATOM 692 CA TYR A 46 -8.008 6.290 4.602 1.00 0.27 C ATOM 693 C TYR A 46 -7.122 5.308 3.831 1.00 0.23 C ATOM 694 O TYR A 46 -7.604 4.345 3.241 1.00 0.24 O ATOM 695 CB TYR A 46 -8.831 7.156 3.647 1.00 0.30 C ATOM 696 CG TYR A 46 -9.829 8.035 4.368 1.00 0.39 C ATOM 697 CD1 TYR A 46 -10.824 7.481 5.160 1.00 0.73 C ATOM 698 CD2 TYR A 46 -9.789 9.417 4.235 1.00 0.59 C ATOM 699 CE1 TYR A 46 -11.752 8.280 5.802 1.00 0.81 C ATOM 700 CE2 TYR A 46 -10.709 10.223 4.878 1.00 0.69 C ATOM 701 CZ TYR A 46 -11.641 9.648 5.726 1.00 0.63 C ATOM 702 OH TYR A 46 -12.614 10.447 6.291 1.00 0.76 O ATOM 0 H TYR A 46 -7.212 8.121 5.237 1.00 0.28 H new ATOM 0 HA TYR A 46 -8.705 5.724 5.220 1.00 0.27 H new ATOM 0 HB2 TYR A 46 -8.159 7.782 3.061 1.00 0.30 H new ATOM 0 HB3 TYR A 46 -9.361 6.512 2.945 1.00 0.30 H new ATOM 0 HD1 TYR A 46 -10.875 6.409 5.277 1.00 0.73 H new ATOM 0 HD2 TYR A 46 -9.026 9.869 3.619 1.00 0.59 H new ATOM 0 HE1 TYR A 46 -12.560 7.831 6.361 1.00 0.81 H new ATOM 0 HE2 TYR A 46 -10.701 11.291 4.721 1.00 0.69 H new ATOM 0 HH TYR A 46 -12.411 11.388 6.109 1.00 0.76 H new ATOM 712 N GLN A 47 -5.822 5.598 3.796 1.00 0.23 N ATOM 713 CA GLN A 47 -4.857 4.730 3.158 1.00 0.22 C ATOM 714 C GLN A 47 -4.255 3.766 4.161 1.00 0.23 C ATOM 715 O GLN A 47 -3.596 2.803 3.771 1.00 0.23 O ATOM 716 CB GLN A 47 -3.797 5.543 2.440 1.00 0.32 C ATOM 717 CG GLN A 47 -2.469 4.835 2.230 1.00 0.32 C ATOM 718 CD GLN A 47 -1.573 4.941 3.444 1.00 0.48 C ATOM 719 OE1 GLN A 47 -1.612 4.090 4.333 1.00 1.12 O ATOM 720 NE2 GLN A 47 -0.767 5.993 3.490 1.00 1.11 N ATOM 0 H GLN A 47 -5.419 6.439 4.209 1.00 0.23 H new ATOM 0 HA GLN A 47 -5.370 4.132 2.405 1.00 0.22 H new ATOM 0 HB2 GLN A 47 -4.188 5.842 1.468 1.00 0.32 H new ATOM 0 HB3 GLN A 47 -3.618 6.457 3.006 1.00 0.32 H new ATOM 0 HG2 GLN A 47 -2.650 3.784 2.003 1.00 0.32 H new ATOM 0 HG3 GLN A 47 -1.962 5.264 1.366 1.00 0.32 H new ATOM 0 HE21 GLN A 47 -0.770 6.672 2.729 1.00 1.11 H new ATOM 0 HE22 GLN A 47 -0.144 6.123 4.287 1.00 1.11 H new ATOM 729 N GLN A 48 -4.463 4.009 5.464 1.00 0.27 N ATOM 730 CA GLN A 48 -4.002 3.045 6.474 1.00 0.30 C ATOM 731 C GLN A 48 -4.559 1.689 6.029 1.00 0.26 C ATOM 732 O GLN A 48 -4.016 0.618 6.295 1.00 0.28 O ATOM 733 CB GLN A 48 -4.518 3.424 7.872 1.00 0.35 C ATOM 734 CG GLN A 48 -5.981 3.066 8.120 1.00 0.35 C ATOM 735 CD GLN A 48 -6.569 3.804 9.308 1.00 0.61 C ATOM 736 OE1 GLN A 48 -7.119 4.896 9.165 1.00 1.28 O ATOM 737 NE2 GLN A 48 -6.453 3.210 10.490 1.00 1.42 N ATOM 0 H GLN A 48 -4.931 4.836 5.835 1.00 0.27 H new ATOM 0 HA GLN A 48 -2.915 3.027 6.547 1.00 0.30 H new ATOM 0 HB2 GLN A 48 -3.902 2.926 8.621 1.00 0.35 H new ATOM 0 HB3 GLN A 48 -4.389 4.497 8.015 1.00 0.35 H new ATOM 0 HG2 GLN A 48 -6.564 3.297 7.229 1.00 0.35 H new ATOM 0 HG3 GLN A 48 -6.065 1.992 8.286 1.00 0.35 H new ATOM 0 HE21 GLN A 48 -5.989 2.304 10.562 1.00 1.42 H new ATOM 0 HE22 GLN A 48 -6.828 3.659 11.326 1.00 1.42 H new ATOM 746 N GLN A 49 -5.698 1.825 5.353 1.00 0.23 N ATOM 747 CA GLN A 49 -6.409 0.772 4.709 1.00 0.21 C ATOM 748 C GLN A 49 -5.581 0.188 3.568 1.00 0.20 C ATOM 749 O GLN A 49 -5.385 -1.023 3.475 1.00 0.25 O ATOM 750 CB GLN A 49 -7.673 1.394 4.114 1.00 0.22 C ATOM 751 CG GLN A 49 -8.481 2.233 5.086 1.00 0.30 C ATOM 752 CD GLN A 49 -9.803 1.586 5.441 1.00 0.49 C ATOM 753 OE1 GLN A 49 -10.807 1.794 4.765 1.00 1.19 O ATOM 754 NE2 GLN A 49 -9.808 0.794 6.508 1.00 1.37 N ATOM 0 H GLN A 49 -6.157 2.729 5.246 1.00 0.23 H new ATOM 0 HA GLN A 49 -6.633 -0.022 5.421 1.00 0.21 H new ATOM 0 HB2 GLN A 49 -7.391 2.016 3.265 1.00 0.22 H new ATOM 0 HB3 GLN A 49 -8.308 0.596 3.728 1.00 0.22 H new ATOM 0 HG2 GLN A 49 -7.901 2.392 5.995 1.00 0.30 H new ATOM 0 HG3 GLN A 49 -8.665 3.215 4.650 1.00 0.30 H new ATOM 0 HE21 GLN A 49 -8.950 0.650 7.040 1.00 1.37 H new ATOM 0 HE22 GLN A 49 -10.670 0.330 6.795 1.00 1.37 H new ATOM 763 N GLN A 50 -5.098 1.081 2.699 1.00 0.19 N ATOM 764 CA GLN A 50 -4.373 0.678 1.502 1.00 0.25 C ATOM 765 C GLN A 50 -2.842 0.598 1.549 1.00 0.36 C ATOM 766 O GLN A 50 -2.187 1.262 2.351 1.00 0.49 O ATOM 767 CB GLN A 50 -4.846 1.519 0.363 1.00 0.24 C ATOM 768 CG GLN A 50 -6.299 1.220 0.107 1.00 0.21 C ATOM 769 CD GLN A 50 -6.531 -0.235 -0.266 1.00 0.25 C ATOM 770 OE1 GLN A 50 -6.717 -1.089 0.599 1.00 0.92 O ATOM 771 NE2 GLN A 50 -6.521 -0.521 -1.563 1.00 1.06 N ATOM 0 H GLN A 50 -5.199 2.090 2.808 1.00 0.19 H new ATOM 0 HA GLN A 50 -4.619 -0.377 1.382 1.00 0.25 H new ATOM 0 HB2 GLN A 50 -4.714 2.576 0.594 1.00 0.24 H new ATOM 0 HB3 GLN A 50 -4.255 1.312 -0.529 1.00 0.24 H new ATOM 0 HG2 GLN A 50 -6.880 1.462 0.997 1.00 0.21 H new ATOM 0 HG3 GLN A 50 -6.664 1.861 -0.695 1.00 0.21 H new ATOM 0 HE21 GLN A 50 -6.363 0.219 -2.247 1.00 1.06 H new ATOM 0 HE22 GLN A 50 -6.672 -1.480 -1.875 1.00 1.06 H new ATOM 780 N PRO A 51 -2.277 -0.219 0.595 1.00 0.64 N ATOM 781 CA PRO A 51 -0.827 -0.506 0.453 1.00 0.78 C ATOM 782 C PRO A 51 0.100 0.672 0.135 1.00 0.62 C ATOM 783 O PRO A 51 1.312 0.512 0.290 1.00 1.00 O ATOM 784 CB PRO A 51 -0.759 -1.511 -0.703 1.00 1.17 C ATOM 785 CG PRO A 51 -2.124 -2.083 -0.797 1.00 1.36 C ATOM 786 CD PRO A 51 -3.045 -0.962 -0.432 1.00 0.98 C ATOM 0 HA PRO A 51 -0.461 -0.849 1.421 1.00 0.78 H new ATOM 0 HB2 PRO A 51 -0.471 -1.022 -1.634 1.00 1.17 H new ATOM 0 HB3 PRO A 51 -0.019 -2.287 -0.508 1.00 1.17 H new ATOM 0 HG2 PRO A 51 -2.329 -2.449 -1.803 1.00 1.36 H new ATOM 0 HG3 PRO A 51 -2.244 -2.928 -0.119 1.00 1.36 H new ATOM 0 HD2 PRO A 51 -3.279 -0.335 -1.293 1.00 0.98 H new ATOM 0 HD3 PRO A 51 -3.993 -1.330 -0.039 1.00 0.98 H new