USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 178 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLU N :NH3+ -164:sc= -0.0299 (180deg=-0.307) USER MOD Single : A 2 THR OG1 : rot 180:sc= -0.276 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.0232) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= 0 K(o=0,f=-0.59) USER MOD Single : A 23 ASN : amide:sc= -0.499 X(o=-0.5,f=-0.23) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -16.208 -8.539 2.705 1.00 0.00 N ATOM 2 CA GLU A 1 -14.883 -7.910 2.461 1.00 0.00 C ATOM 3 C GLU A 1 -14.295 -8.365 1.129 1.00 0.00 C ATOM 4 O GLU A 1 -14.425 -9.528 0.745 1.00 0.00 O ATOM 5 CB GLU A 1 -13.946 -8.289 3.609 1.00 0.00 C ATOM 6 CG GLU A 1 -14.505 -7.962 4.983 1.00 0.00 C ATOM 7 CD GLU A 1 -13.482 -8.141 6.088 1.00 0.00 C ATOM 8 OE1 GLU A 1 -12.417 -7.491 6.023 1.00 0.00 O ATOM 9 OE2 GLU A 1 -13.744 -8.933 7.017 1.00 0.00 O ATOM 0 H1 GLU A 1 -16.703 -8.023 3.460 1.00 0.00 H new ATOM 0 H2 GLU A 1 -16.774 -8.505 1.833 1.00 0.00 H new ATOM 0 H3 GLU A 1 -16.074 -9.530 2.992 1.00 0.00 H new ATOM 0 HA GLU A 1 -15.002 -6.828 2.415 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -13.734 -9.357 3.557 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -12.997 -7.769 3.479 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -14.864 -6.933 4.989 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -15.365 -8.601 5.183 1.00 0.00 H new ATOM 18 N THR A 2 -13.645 -7.440 0.429 1.00 0.00 N ATOM 19 CA THR A 2 -13.036 -7.745 -0.860 1.00 0.00 C ATOM 20 C THR A 2 -11.562 -8.096 -0.696 1.00 0.00 C ATOM 21 O THR A 2 -10.935 -7.735 0.300 1.00 0.00 O ATOM 22 CB THR A 2 -13.187 -6.557 -1.812 1.00 0.00 C ATOM 23 OG1 THR A 2 -12.673 -5.376 -1.224 1.00 0.00 O ATOM 24 CG2 THR A 2 -14.622 -6.286 -2.210 1.00 0.00 C ATOM 0 H THR A 2 -13.527 -6.474 0.733 1.00 0.00 H new ATOM 0 HA THR A 2 -13.551 -8.608 -1.282 1.00 0.00 H new ATOM 0 HB THR A 2 -12.626 -6.830 -2.706 1.00 0.00 H new ATOM 0 HG1 THR A 2 -12.777 -4.628 -1.848 1.00 0.00 H new ATOM 0 HG21 THR A 2 -14.657 -5.431 -2.885 1.00 0.00 H new ATOM 0 HG22 THR A 2 -15.032 -7.162 -2.712 1.00 0.00 H new ATOM 0 HG23 THR A 2 -15.212 -6.069 -1.319 1.00 0.00 H new ATOM 32 N SER A 3 -11.013 -8.802 -1.679 1.00 0.00 N ATOM 33 CA SER A 3 -9.611 -9.203 -1.644 1.00 0.00 C ATOM 34 C SER A 3 -8.695 -7.986 -1.737 1.00 0.00 C ATOM 35 O SER A 3 -7.597 -7.979 -1.182 1.00 0.00 O ATOM 36 CB SER A 3 -9.307 -10.174 -2.785 1.00 0.00 C ATOM 37 OG SER A 3 -8.424 -11.198 -2.362 1.00 0.00 O ATOM 0 H SER A 3 -11.518 -9.109 -2.510 1.00 0.00 H new ATOM 0 HA SER A 3 -9.426 -9.703 -0.693 1.00 0.00 H new ATOM 0 HB2 SER A 3 -10.235 -10.616 -3.147 1.00 0.00 H new ATOM 0 HB3 SER A 3 -8.865 -9.631 -3.621 1.00 0.00 H new ATOM 0 HG SER A 3 -8.247 -11.807 -3.109 1.00 0.00 H new ATOM 43 N GLU A 4 -9.156 -6.960 -2.444 1.00 0.00 N ATOM 44 CA GLU A 4 -8.380 -5.736 -2.613 1.00 0.00 C ATOM 45 C GLU A 4 -8.170 -5.033 -1.274 1.00 0.00 C ATOM 46 O GLU A 4 -7.193 -4.308 -1.089 1.00 0.00 O ATOM 47 CB GLU A 4 -9.079 -4.796 -3.598 1.00 0.00 C ATOM 48 CG GLU A 4 -8.216 -4.411 -4.788 1.00 0.00 C ATOM 49 CD GLU A 4 -7.124 -3.425 -4.423 1.00 0.00 C ATOM 50 OE1 GLU A 4 -6.434 -3.652 -3.407 1.00 0.00 O ATOM 51 OE2 GLU A 4 -6.960 -2.425 -5.152 1.00 0.00 O ATOM 0 H GLU A 4 -10.063 -6.951 -2.910 1.00 0.00 H new ATOM 0 HA GLU A 4 -7.403 -6.007 -3.014 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -9.989 -5.274 -3.960 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -9.382 -3.891 -3.071 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -7.764 -5.309 -5.209 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.847 -3.978 -5.564 1.00 0.00 H new ATOM 58 N GLU A 5 -9.096 -5.250 -0.344 1.00 0.00 N ATOM 59 CA GLU A 5 -9.010 -4.633 0.975 1.00 0.00 C ATOM 60 C GLU A 5 -7.770 -5.113 1.720 1.00 0.00 C ATOM 61 O GLU A 5 -7.039 -4.316 2.308 1.00 0.00 O ATOM 62 CB GLU A 5 -10.265 -4.951 1.792 1.00 0.00 C ATOM 63 CG GLU A 5 -11.472 -4.114 1.403 1.00 0.00 C ATOM 64 CD GLU A 5 -11.478 -2.753 2.072 1.00 0.00 C ATOM 65 OE1 GLU A 5 -10.429 -2.075 2.048 1.00 0.00 O ATOM 66 OE2 GLU A 5 -12.531 -2.365 2.620 1.00 0.00 O ATOM 0 H GLU A 5 -9.912 -5.847 -0.479 1.00 0.00 H new ATOM 0 HA GLU A 5 -8.936 -3.554 0.840 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -10.510 -6.006 1.670 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -10.050 -4.794 2.849 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -11.485 -3.983 0.321 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -12.383 -4.650 1.670 1.00 0.00 H new ATOM 73 N ARG A 6 -7.538 -6.422 1.692 1.00 0.00 N ATOM 74 CA ARG A 6 -6.384 -7.007 2.364 1.00 0.00 C ATOM 75 C ARG A 6 -5.087 -6.586 1.682 1.00 0.00 C ATOM 76 O ARG A 6 -4.087 -6.311 2.345 1.00 0.00 O ATOM 77 CB ARG A 6 -6.495 -8.533 2.380 1.00 0.00 C ATOM 78 CG ARG A 6 -5.923 -9.171 3.635 1.00 0.00 C ATOM 79 CD ARG A 6 -4.406 -9.240 3.586 1.00 0.00 C ATOM 80 NE ARG A 6 -3.801 -8.944 4.883 1.00 0.00 N ATOM 81 CZ ARG A 6 -2.527 -8.594 5.045 1.00 0.00 C ATOM 82 NH1 ARG A 6 -1.721 -8.497 3.996 1.00 0.00 N ATOM 83 NH2 ARG A 6 -2.059 -8.343 6.259 1.00 0.00 N ATOM 0 H ARG A 6 -8.133 -7.097 1.212 1.00 0.00 H new ATOM 0 HA ARG A 6 -6.369 -6.641 3.391 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -7.544 -8.814 2.285 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -5.977 -8.936 1.509 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -6.234 -8.598 4.509 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -6.330 -10.176 3.751 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -4.099 -10.234 3.261 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -4.035 -8.534 2.843 1.00 0.00 H new ATOM 0 HE ARG A 6 -4.390 -9.009 5.713 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -2.077 -8.691 3.060 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -0.746 -8.228 4.125 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -2.675 -8.418 7.069 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -1.083 -8.075 6.384 1.00 0.00 H new ATOM 97 N ALA A 7 -5.111 -6.537 0.354 1.00 0.00 N ATOM 98 CA ALA A 7 -3.938 -6.150 -0.418 1.00 0.00 C ATOM 99 C ALA A 7 -3.689 -4.648 -0.325 1.00 0.00 C ATOM 100 O ALA A 7 -2.547 -4.193 -0.397 1.00 0.00 O ATOM 101 CB ALA A 7 -4.102 -6.571 -1.870 1.00 0.00 C ATOM 0 H ALA A 7 -5.931 -6.761 -0.209 1.00 0.00 H new ATOM 0 HA ALA A 7 -3.072 -6.661 0.002 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.219 -6.276 -2.436 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -4.223 -7.653 -1.924 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.982 -6.086 -2.292 1.00 0.00 H new ATOM 107 N ALA A 8 -4.764 -3.883 -0.166 1.00 0.00 N ATOM 108 CA ALA A 8 -4.662 -2.432 -0.063 1.00 0.00 C ATOM 109 C ALA A 8 -3.786 -2.021 1.117 1.00 0.00 C ATOM 110 O ALA A 8 -3.189 -0.944 1.112 1.00 0.00 O ATOM 111 CB ALA A 8 -6.045 -1.814 0.064 1.00 0.00 C ATOM 0 H ALA A 8 -5.716 -4.244 -0.106 1.00 0.00 H new ATOM 0 HA ALA A 8 -4.192 -2.062 -0.974 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -5.954 -0.730 0.140 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -6.639 -2.067 -0.814 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -6.536 -2.200 0.957 1.00 0.00 H new ATOM 117 N ARG A 9 -3.716 -2.882 2.127 1.00 0.00 N ATOM 118 CA ARG A 9 -2.914 -2.604 3.313 1.00 0.00 C ATOM 119 C ARG A 9 -1.430 -2.538 2.965 1.00 0.00 C ATOM 120 O ARG A 9 -0.731 -1.605 3.359 1.00 0.00 O ATOM 121 CB ARG A 9 -3.156 -3.675 4.380 1.00 0.00 C ATOM 122 CG ARG A 9 -4.018 -3.195 5.537 1.00 0.00 C ATOM 123 CD ARG A 9 -4.863 -4.323 6.108 1.00 0.00 C ATOM 124 NE ARG A 9 -4.281 -4.880 7.325 1.00 0.00 N ATOM 125 CZ ARG A 9 -4.962 -5.606 8.209 1.00 0.00 C ATOM 126 NH1 ARG A 9 -6.249 -5.865 8.014 1.00 0.00 N ATOM 127 NH2 ARG A 9 -4.356 -6.075 9.290 1.00 0.00 N ATOM 0 H ARG A 9 -4.204 -3.777 2.148 1.00 0.00 H new ATOM 0 HA ARG A 9 -3.217 -1.634 3.707 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -3.633 -4.538 3.916 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -2.195 -4.013 4.769 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -3.381 -2.784 6.320 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -4.668 -2.388 5.198 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -5.865 -3.952 6.322 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -4.967 -5.111 5.362 1.00 0.00 H new ATOM 0 HE ARG A 9 -3.294 -4.702 7.509 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -6.721 -5.507 7.184 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -6.766 -6.422 8.695 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -3.367 -5.880 9.445 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -4.879 -6.631 9.967 1.00 0.00 H new ATOM 141 N LEU A 10 -0.955 -3.534 2.224 1.00 0.00 N ATOM 142 CA LEU A 10 0.446 -3.589 1.824 1.00 0.00 C ATOM 143 C LEU A 10 0.752 -2.535 0.764 1.00 0.00 C ATOM 144 O LEU A 10 1.880 -2.054 0.661 1.00 0.00 O ATOM 145 CB LEU A 10 0.795 -4.979 1.292 1.00 0.00 C ATOM 146 CG LEU A 10 0.211 -6.146 2.092 1.00 0.00 C ATOM 147 CD1 LEU A 10 -1.044 -6.681 1.420 1.00 0.00 C ATOM 148 CD2 LEU A 10 1.244 -7.252 2.255 1.00 0.00 C ATOM 0 H LEU A 10 -1.520 -4.314 1.888 1.00 0.00 H new ATOM 0 HA LEU A 10 1.055 -3.382 2.704 1.00 0.00 H new ATOM 0 HB2 LEU A 10 0.447 -5.055 0.262 1.00 0.00 H new ATOM 0 HB3 LEU A 10 1.880 -5.081 1.270 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.060 -5.781 3.083 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.444 -7.510 2.004 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.789 -5.888 1.357 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -0.799 -7.029 0.416 1.00 0.00 H new ATOM 0 HD21 LEU A 10 0.811 -8.073 2.826 1.00 0.00 H new ATOM 0 HD22 LEU A 10 1.548 -7.614 1.273 1.00 0.00 H new ATOM 0 HD23 LEU A 10 2.114 -6.862 2.783 1.00 0.00 H new ATOM 160 N ALA A 11 -0.260 -2.179 -0.020 1.00 0.00 N ATOM 161 CA ALA A 11 -0.098 -1.180 -1.069 1.00 0.00 C ATOM 162 C ALA A 11 -0.213 0.229 -0.500 1.00 0.00 C ATOM 163 O ALA A 11 0.392 1.169 -1.014 1.00 0.00 O ATOM 164 CB ALA A 11 -1.129 -1.394 -2.166 1.00 0.00 C ATOM 0 H ALA A 11 -1.200 -2.567 0.051 1.00 0.00 H new ATOM 0 HA ALA A 11 0.898 -1.293 -1.497 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -0.996 -0.641 -2.942 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.000 -2.387 -2.598 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.131 -1.308 -1.745 1.00 0.00 H new ATOM 170 N LYS A 12 -0.992 0.366 0.567 1.00 0.00 N ATOM 171 CA LYS A 12 -1.188 1.657 1.212 1.00 0.00 C ATOM 172 C LYS A 12 0.090 2.116 1.907 1.00 0.00 C ATOM 173 O LYS A 12 0.487 3.277 1.793 1.00 0.00 O ATOM 174 CB LYS A 12 -2.331 1.570 2.224 1.00 0.00 C ATOM 175 CG LYS A 12 -2.655 2.896 2.893 1.00 0.00 C ATOM 176 CD LYS A 12 -1.889 3.064 4.196 1.00 0.00 C ATOM 177 CE LYS A 12 -1.553 4.523 4.460 1.00 0.00 C ATOM 178 NZ LYS A 12 -2.777 5.360 4.597 1.00 0.00 N ATOM 0 H LYS A 12 -1.499 -0.404 1.004 1.00 0.00 H new ATOM 0 HA LYS A 12 -1.444 2.388 0.445 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.224 1.199 1.720 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -2.071 0.840 2.991 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -2.410 3.715 2.217 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -3.726 2.954 3.089 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -2.482 2.671 5.022 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -0.970 2.479 4.157 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -0.958 4.599 5.370 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -0.940 4.907 3.645 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -2.505 6.341 4.810 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -3.316 5.335 3.708 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -3.367 4.989 5.369 1.00 0.00 H new ATOM 192 N MET A 13 0.729 1.200 2.624 1.00 0.00 N ATOM 193 CA MET A 13 1.964 1.510 3.335 1.00 0.00 C ATOM 194 C MET A 13 3.095 1.798 2.355 1.00 0.00 C ATOM 195 O MET A 13 3.910 2.694 2.576 1.00 0.00 O ATOM 196 CB MET A 13 2.354 0.353 4.256 1.00 0.00 C ATOM 197 CG MET A 13 3.031 0.799 5.541 1.00 0.00 C ATOM 198 SD MET A 13 1.901 0.831 6.948 1.00 0.00 S ATOM 199 CE MET A 13 2.568 -0.497 7.948 1.00 0.00 C ATOM 0 H MET A 13 0.413 0.236 2.729 1.00 0.00 H new ATOM 0 HA MET A 13 1.792 2.401 3.939 1.00 0.00 H new ATOM 0 HB2 MET A 13 1.460 -0.219 4.506 1.00 0.00 H new ATOM 0 HB3 MET A 13 3.022 -0.319 3.718 1.00 0.00 H new ATOM 0 HG2 MET A 13 3.861 0.128 5.762 1.00 0.00 H new ATOM 0 HG3 MET A 13 3.455 1.793 5.398 1.00 0.00 H new ATOM 0 HE1 MET A 13 1.975 -0.602 8.856 1.00 0.00 H new ATOM 0 HE2 MET A 13 2.535 -1.429 7.384 1.00 0.00 H new ATOM 0 HE3 MET A 13 3.601 -0.270 8.213 1.00 0.00 H new ATOM 209 N SER A 14 3.139 1.032 1.269 1.00 0.00 N ATOM 210 CA SER A 14 4.169 1.203 0.253 1.00 0.00 C ATOM 211 C SER A 14 3.968 2.508 -0.512 1.00 0.00 C ATOM 212 O SER A 14 4.928 3.124 -0.973 1.00 0.00 O ATOM 213 CB SER A 14 4.158 0.022 -0.720 1.00 0.00 C ATOM 214 OG SER A 14 5.453 -0.222 -1.240 1.00 0.00 O ATOM 0 H SER A 14 2.472 0.286 1.071 1.00 0.00 H new ATOM 0 HA SER A 14 5.136 1.242 0.755 1.00 0.00 H new ATOM 0 HB2 SER A 14 3.793 -0.870 -0.210 1.00 0.00 H new ATOM 0 HB3 SER A 14 3.467 0.227 -1.538 1.00 0.00 H new ATOM 0 HG SER A 14 5.420 -0.982 -1.858 1.00 0.00 H new ATOM 220 N ALA A 15 2.711 2.923 -0.645 1.00 0.00 N ATOM 221 CA ALA A 15 2.385 4.154 -1.354 1.00 0.00 C ATOM 222 C ALA A 15 2.862 5.378 -0.580 1.00 0.00 C ATOM 223 O ALA A 15 3.478 6.281 -1.146 1.00 0.00 O ATOM 224 CB ALA A 15 0.886 4.235 -1.605 1.00 0.00 C ATOM 0 H ALA A 15 1.903 2.425 -0.271 1.00 0.00 H new ATOM 0 HA ALA A 15 2.903 4.141 -2.313 1.00 0.00 H new ATOM 0 HB1 ALA A 15 0.655 5.159 -2.135 1.00 0.00 H new ATOM 0 HB2 ALA A 15 0.571 3.383 -2.207 1.00 0.00 H new ATOM 0 HB3 ALA A 15 0.356 4.221 -0.652 1.00 0.00 H new ATOM 230 N TYR A 16 2.570 5.403 0.716 1.00 0.00 N ATOM 231 CA TYR A 16 2.968 6.517 1.568 1.00 0.00 C ATOM 232 C TYR A 16 4.487 6.593 1.692 1.00 0.00 C ATOM 233 O TYR A 16 5.055 7.676 1.833 1.00 0.00 O ATOM 234 CB TYR A 16 2.338 6.376 2.955 1.00 0.00 C ATOM 235 CG TYR A 16 2.502 7.603 3.825 1.00 0.00 C ATOM 236 CD1 TYR A 16 1.832 8.783 3.529 1.00 0.00 C ATOM 237 CD2 TYR A 16 3.329 7.580 4.942 1.00 0.00 C ATOM 238 CE1 TYR A 16 1.980 9.905 4.322 1.00 0.00 C ATOM 239 CE2 TYR A 16 3.481 8.697 5.740 1.00 0.00 C ATOM 240 CZ TYR A 16 2.805 9.857 5.426 1.00 0.00 C ATOM 241 OH TYR A 16 2.954 10.973 6.217 1.00 0.00 O ATOM 0 H TYR A 16 2.059 4.664 1.199 1.00 0.00 H new ATOM 0 HA TYR A 16 2.613 7.439 1.107 1.00 0.00 H new ATOM 0 HB2 TYR A 16 1.275 6.161 2.842 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.784 5.520 3.462 1.00 0.00 H new ATOM 0 HD1 TYR A 16 1.185 8.824 2.665 1.00 0.00 H new ATOM 0 HD2 TYR A 16 3.861 6.674 5.190 1.00 0.00 H new ATOM 0 HE1 TYR A 16 1.452 10.815 4.078 1.00 0.00 H new ATOM 0 HE2 TYR A 16 4.126 8.662 6.606 1.00 0.00 H new ATOM 0 HH TYR A 16 3.568 10.772 6.954 1.00 0.00 H new ATOM 251 N ALA A 17 5.138 5.436 1.639 1.00 0.00 N ATOM 252 CA ALA A 17 6.591 5.372 1.745 1.00 0.00 C ATOM 253 C ALA A 17 7.255 5.719 0.417 1.00 0.00 C ATOM 254 O ALA A 17 8.263 6.424 0.381 1.00 0.00 O ATOM 255 CB ALA A 17 7.025 3.989 2.209 1.00 0.00 C ATOM 0 H ALA A 17 4.683 4.530 1.523 1.00 0.00 H new ATOM 0 HA ALA A 17 6.910 6.108 2.483 1.00 0.00 H new ATOM 0 HB1 ALA A 17 8.112 3.955 2.284 1.00 0.00 H new ATOM 0 HB2 ALA A 17 6.587 3.779 3.185 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.687 3.242 1.491 1.00 0.00 H new ATOM 261 N ALA A 18 6.682 5.219 -0.673 1.00 0.00 N ATOM 262 CA ALA A 18 7.218 5.477 -2.004 1.00 0.00 C ATOM 263 C ALA A 18 7.093 6.951 -2.372 1.00 0.00 C ATOM 264 O ALA A 18 7.915 7.488 -3.114 1.00 0.00 O ATOM 265 CB ALA A 18 6.507 4.612 -3.035 1.00 0.00 C ATOM 0 H ALA A 18 5.847 4.633 -0.661 1.00 0.00 H new ATOM 0 HA ALA A 18 8.277 5.221 -1.997 1.00 0.00 H new ATOM 0 HB1 ALA A 18 6.917 4.814 -4.025 1.00 0.00 H new ATOM 0 HB2 ALA A 18 6.653 3.560 -2.790 1.00 0.00 H new ATOM 0 HB3 ALA A 18 5.441 4.841 -3.030 1.00 0.00 H new ATOM 271 N GLN A 19 6.058 7.601 -1.848 1.00 0.00 N ATOM 272 CA GLN A 19 5.825 9.014 -2.122 1.00 0.00 C ATOM 273 C GLN A 19 6.696 9.893 -1.231 1.00 0.00 C ATOM 274 O GLN A 19 7.131 10.970 -1.639 1.00 0.00 O ATOM 275 CB GLN A 19 4.349 9.359 -1.913 1.00 0.00 C ATOM 276 CG GLN A 19 4.002 10.793 -2.279 1.00 0.00 C ATOM 277 CD GLN A 19 2.541 11.118 -2.042 1.00 0.00 C ATOM 278 OE1 GLN A 19 1.672 10.255 -2.172 1.00 0.00 O ATOM 279 NE2 GLN A 19 2.261 12.368 -1.694 1.00 0.00 N ATOM 0 H GLN A 19 5.368 7.171 -1.232 1.00 0.00 H new ATOM 0 HA GLN A 19 6.092 9.205 -3.161 1.00 0.00 H new ATOM 0 HB2 GLN A 19 3.738 8.682 -2.510 1.00 0.00 H new ATOM 0 HB3 GLN A 19 4.088 9.186 -0.869 1.00 0.00 H new ATOM 0 HG2 GLN A 19 4.621 11.473 -1.694 1.00 0.00 H new ATOM 0 HG3 GLN A 19 4.243 10.965 -3.328 1.00 0.00 H new ATOM 0 HE21 GLN A 19 3.012 13.051 -1.598 1.00 0.00 H new ATOM 0 HE22 GLN A 19 1.294 12.645 -1.523 1.00 0.00 H new ATOM 288 N ARG A 20 6.946 9.428 -0.013 1.00 0.00 N ATOM 289 CA ARG A 20 7.765 10.173 0.937 1.00 0.00 C ATOM 290 C ARG A 20 9.247 10.033 0.607 1.00 0.00 C ATOM 291 O ARG A 20 10.037 10.944 0.854 1.00 0.00 O ATOM 292 CB ARG A 20 7.501 9.685 2.363 1.00 0.00 C ATOM 293 CG ARG A 20 7.855 10.706 3.431 1.00 0.00 C ATOM 294 CD ARG A 20 7.365 10.272 4.802 1.00 0.00 C ATOM 295 NE ARG A 20 8.021 11.011 5.879 1.00 0.00 N ATOM 296 CZ ARG A 20 7.548 11.087 7.120 1.00 0.00 C ATOM 297 NH1 ARG A 20 6.417 10.472 7.446 1.00 0.00 N ATOM 298 NH2 ARG A 20 8.207 11.779 8.039 1.00 0.00 N ATOM 0 H ARG A 20 6.594 8.539 0.341 1.00 0.00 H new ATOM 0 HA ARG A 20 7.493 11.226 0.863 1.00 0.00 H new ATOM 0 HB2 ARG A 20 6.448 9.422 2.459 1.00 0.00 H new ATOM 0 HB3 ARG A 20 8.074 8.775 2.538 1.00 0.00 H new ATOM 0 HG2 ARG A 20 8.936 10.846 3.458 1.00 0.00 H new ATOM 0 HG3 ARG A 20 7.415 11.670 3.175 1.00 0.00 H new ATOM 0 HD2 ARG A 20 6.287 10.421 4.865 1.00 0.00 H new ATOM 0 HD3 ARG A 20 7.548 9.205 4.931 1.00 0.00 H new ATOM 0 HE ARG A 20 8.892 11.497 5.667 1.00 0.00 H new ATOM 0 HH11 ARG A 20 5.906 9.938 6.743 1.00 0.00 H new ATOM 0 HH12 ARG A 20 6.059 10.534 8.399 1.00 0.00 H new ATOM 0 HH21 ARG A 20 9.076 12.253 7.794 1.00 0.00 H new ATOM 0 HH22 ARG A 20 7.845 11.837 8.991 1.00 0.00 H new ATOM 312 N LEU A 21 9.618 8.885 0.047 1.00 0.00 N ATOM 313 CA LEU A 21 11.006 8.627 -0.317 1.00 0.00 C ATOM 314 C LEU A 21 11.364 9.322 -1.627 1.00 0.00 C ATOM 315 O LEU A 21 12.510 9.723 -1.836 1.00 0.00 O ATOM 316 CB LEU A 21 11.252 7.121 -0.439 1.00 0.00 C ATOM 317 CG LEU A 21 12.621 6.647 0.053 1.00 0.00 C ATOM 318 CD1 LEU A 21 12.502 5.301 0.750 1.00 0.00 C ATOM 319 CD2 LEU A 21 13.604 6.565 -1.106 1.00 0.00 C ATOM 0 H LEU A 21 8.977 8.120 -0.164 1.00 0.00 H new ATOM 0 HA LEU A 21 11.643 9.029 0.471 1.00 0.00 H new ATOM 0 HB2 LEU A 21 10.479 6.595 0.122 1.00 0.00 H new ATOM 0 HB3 LEU A 21 11.139 6.833 -1.484 1.00 0.00 H new ATOM 0 HG LEU A 21 12.998 7.373 0.773 1.00 0.00 H new ATOM 0 HD11 LEU A 21 13.486 4.981 1.093 1.00 0.00 H new ATOM 0 HD12 LEU A 21 11.832 5.392 1.605 1.00 0.00 H new ATOM 0 HD13 LEU A 21 12.103 4.564 0.053 1.00 0.00 H new ATOM 0 HD21 LEU A 21 14.573 6.226 -0.738 1.00 0.00 H new ATOM 0 HD22 LEU A 21 13.232 5.861 -1.850 1.00 0.00 H new ATOM 0 HD23 LEU A 21 13.713 7.549 -1.561 1.00 0.00 H new ATOM 331 N ALA A 22 10.378 9.460 -2.506 1.00 0.00 N ATOM 332 CA ALA A 22 10.588 10.106 -3.797 1.00 0.00 C ATOM 333 C ALA A 22 11.044 11.550 -3.619 1.00 0.00 C ATOM 334 O ALA A 22 10.939 12.115 -2.530 1.00 0.00 O ATOM 335 CB ALA A 22 9.316 10.049 -4.628 1.00 0.00 C ATOM 0 H ALA A 22 9.425 9.133 -2.348 1.00 0.00 H new ATOM 0 HA ALA A 22 11.376 9.567 -4.323 1.00 0.00 H new ATOM 0 HB1 ALA A 22 9.487 10.535 -5.589 1.00 0.00 H new ATOM 0 HB2 ALA A 22 9.035 9.009 -4.792 1.00 0.00 H new ATOM 0 HB3 ALA A 22 8.513 10.563 -4.100 1.00 0.00 H new ATOM 341 N ASN A 23 11.549 12.142 -4.697 1.00 0.00 N ATOM 342 CA ASN A 23 12.020 13.523 -4.660 1.00 0.00 C ATOM 343 C ASN A 23 13.149 13.686 -3.649 1.00 0.00 C ATOM 344 O ASN A 23 13.416 14.835 -3.241 1.00 0.00 O ATOM 345 CB ASN A 23 10.868 14.468 -4.313 1.00 0.00 C ATOM 346 CG ASN A 23 11.149 15.899 -4.728 1.00 0.00 C ATOM 347 OD1 ASN A 23 11.081 16.240 -5.909 1.00 0.00 O ATOM 348 ND2 ASN A 23 11.468 16.745 -3.755 1.00 0.00 N ATOM 349 OXT ASN A 23 13.757 12.662 -3.273 1.00 0.00 O ATOM 0 H ASN A 23 11.643 11.688 -5.606 1.00 0.00 H new ATOM 0 HA ASN A 23 12.403 13.776 -5.649 1.00 0.00 H new ATOM 0 HB2 ASN A 23 9.958 14.122 -4.803 1.00 0.00 H new ATOM 0 HB3 ASN A 23 10.684 14.433 -3.239 1.00 0.00 H new ATOM 0 HD21 ASN A 23 11.668 17.721 -3.973 1.00 0.00 H new ATOM 0 HD22 ASN A 23 11.512 16.419 -2.790 1.00 0.00 H new TER 356 ASN A 23