USER MOD reduce.3.24.130724 H: found=0, std=0, add=341, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 338 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 GLY N :NH3+ 140:sc= 0.0484 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 150:sc= -1.11 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 HIS :FLIP no HD1:sc= -5.01! C(o=-8.3!,f=-5!) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 150:sc= -0.184 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN :FLIP amide:sc= -1.25 F(o=-2.3!,f=-1.2) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 GLN : amide:sc= 0.786 K(o=0.79,f=-0.0027) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot -135:sc= 0.95 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.153 16.655 -2.556 1.00 0.00 N ATOM 2 CA GLY A 1 -11.323 16.870 -3.983 1.00 0.00 C ATOM 3 C GLY A 1 -12.078 15.706 -4.627 1.00 0.00 C ATOM 4 O GLY A 1 -11.991 14.571 -4.160 1.00 0.00 O ATOM 0 H1 GLY A 1 -10.203 16.965 -2.269 1.00 0.00 H new ATOM 0 H2 GLY A 1 -11.867 17.202 -2.035 1.00 0.00 H new ATOM 0 H3 GLY A 1 -11.267 15.644 -2.341 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.867 17.799 -4.152 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -10.347 16.982 -4.456 1.00 0.00 H new ATOM 8 N SER A 2 -12.801 16.027 -5.690 1.00 0.00 N ATOM 9 CA SER A 2 -13.571 15.021 -6.403 1.00 0.00 C ATOM 10 C SER A 2 -13.016 14.844 -7.818 1.00 0.00 C ATOM 11 O SER A 2 -12.626 13.742 -8.201 1.00 0.00 O ATOM 12 CB SER A 2 -15.052 15.398 -6.457 1.00 0.00 C ATOM 13 OG SER A 2 -15.859 14.325 -6.936 1.00 0.00 O ATOM 0 H SER A 2 -12.870 16.969 -6.075 1.00 0.00 H new ATOM 0 HA SER A 2 -13.484 14.077 -5.865 1.00 0.00 H new ATOM 0 HB2 SER A 2 -15.389 15.689 -5.462 1.00 0.00 H new ATOM 0 HB3 SER A 2 -15.182 16.266 -7.103 1.00 0.00 H new ATOM 0 HG SER A 2 -16.798 14.605 -6.954 1.00 0.00 H new ATOM 19 N SER A 3 -12.998 15.944 -8.555 1.00 0.00 N ATOM 20 CA SER A 3 -12.498 15.924 -9.919 1.00 0.00 C ATOM 21 C SER A 3 -10.990 16.185 -9.927 1.00 0.00 C ATOM 22 O SER A 3 -10.554 17.331 -9.829 1.00 0.00 O ATOM 23 CB SER A 3 -13.220 16.957 -10.786 1.00 0.00 C ATOM 24 OG SER A 3 -12.726 16.971 -12.123 1.00 0.00 O ATOM 0 H SER A 3 -13.322 16.856 -8.233 1.00 0.00 H new ATOM 0 HA SER A 3 -12.692 14.938 -10.340 1.00 0.00 H new ATOM 0 HB2 SER A 3 -14.288 16.739 -10.796 1.00 0.00 H new ATOM 0 HB3 SER A 3 -13.101 17.947 -10.345 1.00 0.00 H new ATOM 0 HG SER A 3 -13.213 17.642 -12.645 1.00 0.00 H new ATOM 30 N GLY A 4 -10.235 15.102 -10.044 1.00 0.00 N ATOM 31 CA GLY A 4 -8.786 15.200 -10.066 1.00 0.00 C ATOM 32 C GLY A 4 -8.141 13.899 -9.581 1.00 0.00 C ATOM 33 O GLY A 4 -7.423 13.892 -8.583 1.00 0.00 O ATOM 0 H GLY A 4 -10.600 14.153 -10.124 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -8.448 15.422 -11.078 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -8.464 16.027 -9.434 1.00 0.00 H new ATOM 37 N SER A 5 -8.422 12.830 -10.312 1.00 0.00 N ATOM 38 CA SER A 5 -7.879 11.526 -9.969 1.00 0.00 C ATOM 39 C SER A 5 -7.611 10.720 -11.242 1.00 0.00 C ATOM 40 O SER A 5 -8.543 10.358 -11.958 1.00 0.00 O ATOM 41 CB SER A 5 -8.827 10.760 -9.044 1.00 0.00 C ATOM 42 OG SER A 5 -8.125 9.878 -8.172 1.00 0.00 O ATOM 0 H SER A 5 -9.018 12.840 -11.140 1.00 0.00 H new ATOM 0 HA SER A 5 -6.939 11.676 -9.437 1.00 0.00 H new ATOM 0 HB2 SER A 5 -9.408 11.468 -8.453 1.00 0.00 H new ATOM 0 HB3 SER A 5 -9.536 10.189 -9.644 1.00 0.00 H new ATOM 0 HG SER A 5 -8.765 9.409 -7.597 1.00 0.00 H new ATOM 48 N SER A 6 -6.335 10.461 -11.483 1.00 0.00 N ATOM 49 CA SER A 6 -5.933 9.704 -12.657 1.00 0.00 C ATOM 50 C SER A 6 -5.397 8.334 -12.237 1.00 0.00 C ATOM 51 O SER A 6 -5.471 7.374 -13.002 1.00 0.00 O ATOM 52 CB SER A 6 -4.879 10.462 -13.467 1.00 0.00 C ATOM 53 OG SER A 6 -5.407 10.965 -14.691 1.00 0.00 O ATOM 0 H SER A 6 -5.565 10.762 -10.885 1.00 0.00 H new ATOM 0 HA SER A 6 -6.808 9.566 -13.292 1.00 0.00 H new ATOM 0 HB2 SER A 6 -4.491 11.289 -12.873 1.00 0.00 H new ATOM 0 HB3 SER A 6 -4.039 9.800 -13.679 1.00 0.00 H new ATOM 0 HG SER A 6 -4.704 11.444 -15.178 1.00 0.00 H new ATOM 59 N GLY A 7 -4.868 8.288 -11.023 1.00 0.00 N ATOM 60 CA GLY A 7 -4.320 7.051 -10.493 1.00 0.00 C ATOM 61 C GLY A 7 -5.429 6.143 -9.959 1.00 0.00 C ATOM 62 O GLY A 7 -6.529 6.609 -9.662 1.00 0.00 O ATOM 0 H GLY A 7 -4.807 9.087 -10.392 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.765 6.531 -11.274 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.613 7.275 -9.694 1.00 0.00 H new ATOM 66 N ARG A 8 -5.103 4.863 -9.854 1.00 0.00 N ATOM 67 CA ARG A 8 -6.059 3.886 -9.361 1.00 0.00 C ATOM 68 C ARG A 8 -5.411 3.002 -8.293 1.00 0.00 C ATOM 69 O ARG A 8 -4.660 2.083 -8.614 1.00 0.00 O ATOM 70 CB ARG A 8 -6.578 3.003 -10.497 1.00 0.00 C ATOM 71 CG ARG A 8 -6.408 3.694 -11.851 1.00 0.00 C ATOM 72 CD ARG A 8 -7.354 4.890 -11.979 1.00 0.00 C ATOM 73 NE ARG A 8 -8.196 4.742 -13.187 1.00 0.00 N ATOM 74 CZ ARG A 8 -7.751 4.912 -14.439 1.00 0.00 C ATOM 75 NH1 ARG A 8 -6.469 5.236 -14.656 1.00 0.00 N ATOM 76 NH2 ARG A 8 -8.587 4.757 -15.474 1.00 0.00 N ATOM 0 H ARG A 8 -4.191 4.480 -10.102 1.00 0.00 H new ATOM 0 HA ARG A 8 -6.897 4.431 -8.927 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.041 2.054 -10.499 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -7.631 2.773 -10.332 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -5.377 4.028 -11.966 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -6.604 2.983 -12.653 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -7.984 4.962 -11.093 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -6.779 5.814 -12.037 1.00 0.00 H new ATOM 0 HE ARG A 8 -9.177 4.495 -13.058 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -5.832 5.353 -13.868 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -6.130 5.365 -15.609 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -9.563 4.510 -15.309 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -8.248 4.887 -16.427 1.00 0.00 H new ATOM 90 N TRP A 9 -5.726 3.312 -7.044 1.00 0.00 N ATOM 91 CA TRP A 9 -5.185 2.558 -5.926 1.00 0.00 C ATOM 92 C TRP A 9 -6.314 2.328 -4.919 1.00 0.00 C ATOM 93 O TRP A 9 -7.373 2.945 -5.018 1.00 0.00 O ATOM 94 CB TRP A 9 -3.977 3.272 -5.317 1.00 0.00 C ATOM 95 CG TRP A 9 -2.865 3.582 -6.321 1.00 0.00 C ATOM 96 CD1 TRP A 9 -2.935 4.346 -7.420 1.00 0.00 C ATOM 97 CD2 TRP A 9 -1.505 3.101 -6.274 1.00 0.00 C ATOM 98 NE1 TRP A 9 -1.725 4.392 -8.082 1.00 0.00 N ATOM 99 CE2 TRP A 9 -0.828 3.611 -7.363 1.00 0.00 C ATOM 100 CE3 TRP A 9 -0.868 2.262 -5.342 1.00 0.00 C ATOM 101 CZ2 TRP A 9 0.521 3.340 -7.622 1.00 0.00 C ATOM 102 CZ3 TRP A 9 0.479 2.000 -5.616 1.00 0.00 C ATOM 103 CH2 TRP A 9 1.176 2.506 -6.707 1.00 0.00 C ATOM 0 H TRP A 9 -6.349 4.075 -6.781 1.00 0.00 H new ATOM 0 HA TRP A 9 -4.813 1.589 -6.259 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -4.311 4.204 -4.861 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -3.568 2.654 -4.517 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -3.826 4.861 -7.746 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -1.526 4.905 -8.941 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -1.378 1.852 -4.483 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 1.029 3.752 -8.481 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 1.015 1.359 -4.931 1.00 0.00 H new ATOM 0 HH2 TRP A 9 2.217 2.257 -6.848 1.00 0.00 H new ATOM 114 N VAL A 10 -6.048 1.439 -3.974 1.00 0.00 N ATOM 115 CA VAL A 10 -7.029 1.120 -2.950 1.00 0.00 C ATOM 116 C VAL A 10 -6.304 0.735 -1.658 1.00 0.00 C ATOM 117 O VAL A 10 -5.268 0.073 -1.697 1.00 0.00 O ATOM 118 CB VAL A 10 -7.975 0.028 -3.453 1.00 0.00 C ATOM 119 CG1 VAL A 10 -9.085 0.622 -4.322 1.00 0.00 C ATOM 120 CG2 VAL A 10 -7.206 -1.057 -4.211 1.00 0.00 C ATOM 0 H VAL A 10 -5.168 0.930 -3.895 1.00 0.00 H new ATOM 0 HA VAL A 10 -7.647 1.990 -2.729 1.00 0.00 H new ATOM 0 HB VAL A 10 -8.442 -0.437 -2.585 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -9.743 -0.175 -4.667 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -9.660 1.340 -3.737 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -8.644 1.125 -5.182 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -7.902 -1.821 -4.558 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -6.699 -0.613 -5.067 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -6.469 -1.511 -3.548 1.00 0.00 H new ATOM 130 N GLU A 11 -6.878 1.166 -0.545 1.00 0.00 N ATOM 131 CA GLU A 11 -6.300 0.874 0.756 1.00 0.00 C ATOM 132 C GLU A 11 -6.898 -0.413 1.327 1.00 0.00 C ATOM 133 O GLU A 11 -8.118 -0.562 1.387 1.00 0.00 O ATOM 134 CB GLU A 11 -6.500 2.046 1.720 1.00 0.00 C ATOM 135 CG GLU A 11 -5.801 1.783 3.055 1.00 0.00 C ATOM 136 CD GLU A 11 -5.670 3.072 3.869 1.00 0.00 C ATOM 137 OE1 GLU A 11 -5.911 4.145 3.275 1.00 0.00 O ATOM 138 OE2 GLU A 11 -5.332 2.955 5.067 1.00 0.00 O ATOM 0 H GLU A 11 -7.737 1.715 -0.517 1.00 0.00 H new ATOM 0 HA GLU A 11 -5.227 0.728 0.630 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -6.107 2.960 1.274 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -7.565 2.205 1.888 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -6.364 1.044 3.625 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -4.813 1.360 2.875 1.00 0.00 H new ATOM 145 N GLY A 12 -6.012 -1.312 1.730 1.00 0.00 N ATOM 146 CA GLY A 12 -6.437 -2.582 2.293 1.00 0.00 C ATOM 147 C GLY A 12 -5.615 -2.934 3.534 1.00 0.00 C ATOM 148 O GLY A 12 -5.305 -2.063 4.346 1.00 0.00 O ATOM 0 H GLY A 12 -5.001 -1.186 1.678 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -7.494 -2.532 2.555 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.330 -3.369 1.546 1.00 0.00 H new ATOM 152 N ILE A 13 -5.285 -4.212 3.643 1.00 0.00 N ATOM 153 CA ILE A 13 -4.505 -4.690 4.772 1.00 0.00 C ATOM 154 C ILE A 13 -3.652 -5.881 4.330 1.00 0.00 C ATOM 155 O ILE A 13 -3.988 -6.565 3.364 1.00 0.00 O ATOM 156 CB ILE A 13 -5.416 -4.996 5.963 1.00 0.00 C ATOM 157 CG1 ILE A 13 -6.018 -3.711 6.536 1.00 0.00 C ATOM 158 CG2 ILE A 13 -4.675 -5.807 7.027 1.00 0.00 C ATOM 159 CD1 ILE A 13 -4.927 -2.803 7.109 1.00 0.00 C ATOM 0 H ILE A 13 -5.543 -4.932 2.968 1.00 0.00 H new ATOM 0 HA ILE A 13 -3.819 -3.915 5.115 1.00 0.00 H new ATOM 0 HB ILE A 13 -6.244 -5.611 5.611 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -6.564 -3.181 5.755 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -6.737 -3.959 7.317 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -5.346 -6.010 7.862 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -4.336 -6.749 6.596 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -3.814 -5.240 7.383 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -5.381 -1.897 7.510 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -4.399 -3.327 7.906 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -4.223 -2.538 6.320 1.00 0.00 H new ATOM 171 N THR A 14 -2.565 -6.092 5.057 1.00 0.00 N ATOM 172 CA THR A 14 -1.661 -7.188 4.751 1.00 0.00 C ATOM 173 C THR A 14 -1.766 -8.279 5.819 1.00 0.00 C ATOM 174 O THR A 14 -2.687 -8.269 6.634 1.00 0.00 O ATOM 175 CB THR A 14 -0.251 -6.612 4.607 1.00 0.00 C ATOM 176 OG1 THR A 14 0.127 -6.283 5.941 1.00 0.00 O ATOM 177 CG2 THR A 14 -0.239 -5.270 3.874 1.00 0.00 C ATOM 0 H THR A 14 -2.290 -5.523 5.857 1.00 0.00 H new ATOM 0 HA THR A 14 -1.928 -7.670 3.811 1.00 0.00 H new ATOM 0 HB THR A 14 0.379 -7.323 4.072 1.00 0.00 H new ATOM 0 HG1 THR A 14 1.099 -6.368 6.036 1.00 0.00 H new ATOM 0 HG21 THR A 14 0.786 -4.906 3.799 1.00 0.00 H new ATOM 0 HG22 THR A 14 -0.653 -5.398 2.874 1.00 0.00 H new ATOM 0 HG23 THR A 14 -0.841 -4.548 4.426 1.00 0.00 H new ATOM 185 N SER A 15 -0.809 -9.194 5.780 1.00 0.00 N ATOM 186 CA SER A 15 -0.782 -10.290 6.734 1.00 0.00 C ATOM 187 C SER A 15 -1.038 -9.761 8.146 1.00 0.00 C ATOM 188 O SER A 15 -2.183 -9.696 8.591 1.00 0.00 O ATOM 189 CB SER A 15 0.554 -11.034 6.680 1.00 0.00 C ATOM 190 OG SER A 15 0.621 -11.931 5.575 1.00 0.00 O ATOM 0 H SER A 15 -0.046 -9.199 5.103 1.00 0.00 H new ATOM 0 HA SER A 15 -1.570 -10.994 6.468 1.00 0.00 H new ATOM 0 HB2 SER A 15 1.368 -10.313 6.611 1.00 0.00 H new ATOM 0 HB3 SER A 15 0.698 -11.589 7.607 1.00 0.00 H new ATOM 0 HG SER A 15 1.489 -12.385 5.575 1.00 0.00 H new ATOM 196 N GLU A 16 0.047 -9.395 8.812 1.00 0.00 N ATOM 197 CA GLU A 16 -0.045 -8.873 10.165 1.00 0.00 C ATOM 198 C GLU A 16 -1.293 -7.999 10.313 1.00 0.00 C ATOM 199 O GLU A 16 -2.168 -8.292 11.126 1.00 0.00 O ATOM 200 CB GLU A 16 1.217 -8.094 10.540 1.00 0.00 C ATOM 201 CG GLU A 16 1.679 -8.448 11.956 1.00 0.00 C ATOM 202 CD GLU A 16 3.103 -9.008 11.944 1.00 0.00 C ATOM 203 OE1 GLU A 16 3.282 -10.089 11.342 1.00 0.00 O ATOM 204 OE2 GLU A 16 3.979 -8.343 12.537 1.00 0.00 O ATOM 0 H GLU A 16 0.995 -9.450 8.440 1.00 0.00 H new ATOM 0 HA GLU A 16 -0.130 -9.714 10.853 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.012 -8.317 9.828 1.00 0.00 H new ATOM 0 HB3 GLU A 16 1.021 -7.024 10.474 1.00 0.00 H new ATOM 0 HG2 GLU A 16 1.639 -7.561 12.588 1.00 0.00 H new ATOM 0 HG3 GLU A 16 1.000 -9.181 12.391 1.00 0.00 H new ATOM 211 N GLY A 17 -1.334 -6.943 9.514 1.00 0.00 N ATOM 212 CA GLY A 17 -2.460 -6.025 9.545 1.00 0.00 C ATOM 213 C GLY A 17 -2.010 -4.596 9.234 1.00 0.00 C ATOM 214 O GLY A 17 -2.426 -3.651 9.902 1.00 0.00 O ATOM 0 H GLY A 17 -0.606 -6.703 8.841 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.211 -6.340 8.820 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -2.932 -6.056 10.527 1.00 0.00 H new ATOM 218 N TYR A 18 -1.166 -4.483 8.218 1.00 0.00 N ATOM 219 CA TYR A 18 -0.656 -3.185 7.810 1.00 0.00 C ATOM 220 C TYR A 18 -1.485 -2.606 6.662 1.00 0.00 C ATOM 221 O TYR A 18 -1.817 -3.315 5.712 1.00 0.00 O ATOM 222 CB TYR A 18 0.772 -3.429 7.319 1.00 0.00 C ATOM 223 CG TYR A 18 1.803 -3.556 8.442 1.00 0.00 C ATOM 224 CD1 TYR A 18 1.608 -4.470 9.459 1.00 0.00 C ATOM 225 CD2 TYR A 18 2.929 -2.758 8.439 1.00 0.00 C ATOM 226 CE1 TYR A 18 2.578 -4.589 10.516 1.00 0.00 C ATOM 227 CE2 TYR A 18 3.899 -2.877 9.497 1.00 0.00 C ATOM 228 CZ TYR A 18 3.676 -3.787 10.483 1.00 0.00 C ATOM 229 OH TYR A 18 4.592 -3.900 11.481 1.00 0.00 O ATOM 0 H TYR A 18 -0.823 -5.269 7.666 1.00 0.00 H new ATOM 0 HA TYR A 18 -0.699 -2.478 8.639 1.00 0.00 H new ATOM 0 HB2 TYR A 18 0.789 -4.339 6.720 1.00 0.00 H new ATOM 0 HB3 TYR A 18 1.064 -2.610 6.662 1.00 0.00 H new ATOM 0 HD1 TYR A 18 0.728 -5.096 9.461 1.00 0.00 H new ATOM 0 HD2 TYR A 18 3.083 -2.044 7.643 1.00 0.00 H new ATOM 0 HE1 TYR A 18 2.437 -5.299 11.317 1.00 0.00 H new ATOM 0 HE2 TYR A 18 4.784 -2.258 9.507 1.00 0.00 H new ATOM 0 HH TYR A 18 5.324 -3.266 11.327 1.00 0.00 H new ATOM 239 N HIS A 19 -1.796 -1.325 6.786 1.00 0.00 N ATOM 240 CA HIS A 19 -2.580 -0.642 5.771 1.00 0.00 C ATOM 241 C HIS A 19 -1.706 -0.370 4.545 1.00 0.00 C ATOM 242 O HIS A 19 -0.892 0.552 4.551 1.00 0.00 O ATOM 243 CB HIS A 19 -3.218 0.627 6.338 1.00 0.00 C ATOM 244 CG HIS A 19 -4.012 0.403 7.603 1.00 0.00 C ATOM 245 ND1 HIS A 19 -3.985 -0.622 8.502 1.00 0.00 N flip ATOM 246 CD2 HIS A 19 -4.965 1.298 8.058 1.00 0.00 C flip ATOM 247 CE1 HIS A 19 -4.873 -0.367 9.456 1.00 0.00 C flip ATOM 248 NE2 HIS A 19 -5.482 0.822 9.181 1.00 0.00 N flip ATOM 0 H HIS A 19 -1.519 -0.741 7.575 1.00 0.00 H new ATOM 0 HA HIS A 19 -3.404 -1.281 5.453 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -2.434 1.357 6.538 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -3.873 1.061 5.582 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -5.240 2.226 7.579 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -5.079 -0.997 10.309 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -6.208 1.267 9.742 1.00 0.00 H new ATOM 256 N TYR A 20 -1.905 -1.189 3.522 1.00 0.00 N ATOM 257 CA TYR A 20 -1.145 -1.048 2.292 1.00 0.00 C ATOM 258 C TYR A 20 -2.055 -0.649 1.128 1.00 0.00 C ATOM 259 O TYR A 20 -3.268 -0.847 1.188 1.00 0.00 O ATOM 260 CB TYR A 20 -0.546 -2.427 2.006 1.00 0.00 C ATOM 261 CG TYR A 20 -1.470 -3.354 1.214 1.00 0.00 C ATOM 262 CD1 TYR A 20 -2.541 -3.961 1.839 1.00 0.00 C ATOM 263 CD2 TYR A 20 -1.232 -3.585 -0.126 1.00 0.00 C ATOM 264 CE1 TYR A 20 -3.410 -4.833 1.093 1.00 0.00 C ATOM 265 CE2 TYR A 20 -2.102 -4.458 -0.872 1.00 0.00 C ATOM 266 CZ TYR A 20 -3.148 -5.039 -0.225 1.00 0.00 C ATOM 267 OH TYR A 20 -3.969 -5.863 -0.930 1.00 0.00 O ATOM 0 H TYR A 20 -2.582 -1.952 3.520 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.384 -0.275 2.398 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.385 -2.300 1.453 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -0.292 -2.905 2.952 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -2.727 -3.782 2.888 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -0.394 -3.111 -0.615 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -4.252 -5.313 1.570 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -1.928 -4.647 -1.921 1.00 0.00 H new ATOM 0 HH TYR A 20 -3.661 -5.915 -1.859 1.00 0.00 H new ATOM 277 N TYR A 21 -1.435 -0.095 0.097 1.00 0.00 N ATOM 278 CA TYR A 21 -2.174 0.334 -1.078 1.00 0.00 C ATOM 279 C TYR A 21 -1.829 -0.534 -2.290 1.00 0.00 C ATOM 280 O TYR A 21 -0.656 -0.787 -2.563 1.00 0.00 O ATOM 281 CB TYR A 21 -1.731 1.772 -1.354 1.00 0.00 C ATOM 282 CG TYR A 21 -1.800 2.689 -0.131 1.00 0.00 C ATOM 283 CD1 TYR A 21 -2.993 2.851 0.545 1.00 0.00 C ATOM 284 CD2 TYR A 21 -0.669 3.355 0.297 1.00 0.00 C ATOM 285 CE1 TYR A 21 -3.057 3.714 1.695 1.00 0.00 C ATOM 286 CE2 TYR A 21 -0.734 4.218 1.447 1.00 0.00 C ATOM 287 CZ TYR A 21 -1.925 4.355 2.090 1.00 0.00 C ATOM 288 OH TYR A 21 -1.986 5.170 3.177 1.00 0.00 O ATOM 0 H TYR A 21 -0.429 0.067 0.051 1.00 0.00 H new ATOM 0 HA TYR A 21 -3.247 0.253 -0.906 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -0.708 1.761 -1.730 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -2.356 2.189 -2.144 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -3.878 2.330 0.211 1.00 0.00 H new ATOM 0 HD2 TYR A 21 0.265 3.228 -0.231 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -3.984 3.849 2.232 1.00 0.00 H new ATOM 0 HE2 TYR A 21 0.143 4.745 1.792 1.00 0.00 H new ATOM 0 HH TYR A 21 -1.103 5.560 3.343 1.00 0.00 H new ATOM 298 N TYR A 22 -2.871 -0.967 -2.984 1.00 0.00 N ATOM 299 CA TYR A 22 -2.692 -1.802 -4.160 1.00 0.00 C ATOM 300 C TYR A 22 -3.019 -1.026 -5.437 1.00 0.00 C ATOM 301 O TYR A 22 -3.629 0.040 -5.381 1.00 0.00 O ATOM 302 CB TYR A 22 -3.684 -2.957 -4.011 1.00 0.00 C ATOM 303 CG TYR A 22 -4.065 -3.624 -5.335 1.00 0.00 C ATOM 304 CD1 TYR A 22 -3.280 -4.636 -5.848 1.00 0.00 C ATOM 305 CD2 TYR A 22 -5.194 -3.214 -6.015 1.00 0.00 C ATOM 306 CE1 TYR A 22 -3.639 -5.264 -7.094 1.00 0.00 C ATOM 307 CE2 TYR A 22 -5.552 -3.841 -7.260 1.00 0.00 C ATOM 308 CZ TYR A 22 -4.757 -4.836 -7.738 1.00 0.00 C ATOM 309 OH TYR A 22 -5.096 -5.428 -8.914 1.00 0.00 O ATOM 0 H TYR A 22 -3.842 -0.755 -2.755 1.00 0.00 H new ATOM 0 HA TYR A 22 -1.660 -2.144 -4.235 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -3.255 -3.708 -3.348 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -4.589 -2.586 -3.529 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -2.397 -4.957 -5.316 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -5.809 -2.422 -5.613 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -3.033 -6.057 -7.507 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -6.432 -3.529 -7.803 1.00 0.00 H new ATOM 0 HH TYR A 22 -6.070 -5.406 -9.023 1.00 0.00 H new ATOM 319 N ASP A 23 -2.597 -1.592 -6.559 1.00 0.00 N ATOM 320 CA ASP A 23 -2.837 -0.966 -7.848 1.00 0.00 C ATOM 321 C ASP A 23 -3.652 -1.917 -8.727 1.00 0.00 C ATOM 322 O ASP A 23 -3.281 -3.076 -8.905 1.00 0.00 O ATOM 323 CB ASP A 23 -1.521 -0.668 -8.569 1.00 0.00 C ATOM 324 CG ASP A 23 -1.122 0.809 -8.601 1.00 0.00 C ATOM 325 OD1 ASP A 23 -2.047 1.648 -8.550 1.00 0.00 O ATOM 326 OD2 ASP A 23 0.099 1.065 -8.676 1.00 0.00 O ATOM 0 H ASP A 23 -2.091 -2.477 -6.602 1.00 0.00 H new ATOM 0 HA ASP A 23 -3.373 -0.033 -7.675 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -0.724 -1.234 -8.087 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -1.595 -1.031 -9.594 1.00 0.00 H new ATOM 331 N LEU A 24 -4.748 -1.391 -9.254 1.00 0.00 N ATOM 332 CA LEU A 24 -5.619 -2.178 -10.110 1.00 0.00 C ATOM 333 C LEU A 24 -5.178 -2.016 -11.566 1.00 0.00 C ATOM 334 O LEU A 24 -5.378 -2.914 -12.383 1.00 0.00 O ATOM 335 CB LEU A 24 -7.084 -1.810 -9.868 1.00 0.00 C ATOM 336 CG LEU A 24 -7.343 -0.394 -9.349 1.00 0.00 C ATOM 337 CD1 LEU A 24 -8.729 0.099 -9.769 1.00 0.00 C ATOM 338 CD2 LEU A 24 -7.143 -0.319 -7.834 1.00 0.00 C ATOM 0 H LEU A 24 -5.053 -0.429 -9.105 1.00 0.00 H new ATOM 0 HA LEU A 24 -5.536 -3.237 -9.866 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -7.629 -1.938 -10.803 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -7.503 -2.519 -9.154 1.00 0.00 H new ATOM 0 HG LEU A 24 -6.612 0.275 -9.803 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -8.888 1.108 -9.387 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -8.798 0.108 -10.857 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -9.491 -0.567 -9.363 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -7.333 0.698 -7.492 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -7.834 -1.003 -7.341 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -6.119 -0.599 -7.588 1.00 0.00 H new ATOM 350 N ILE A 25 -4.585 -0.865 -11.847 1.00 0.00 N ATOM 351 CA ILE A 25 -4.113 -0.575 -13.190 1.00 0.00 C ATOM 352 C ILE A 25 -3.549 -1.852 -13.816 1.00 0.00 C ATOM 353 O ILE A 25 -4.115 -2.383 -14.770 1.00 0.00 O ATOM 354 CB ILE A 25 -3.121 0.590 -13.170 1.00 0.00 C ATOM 355 CG1 ILE A 25 -3.784 1.866 -12.647 1.00 0.00 C ATOM 356 CG2 ILE A 25 -2.489 0.796 -14.547 1.00 0.00 C ATOM 357 CD1 ILE A 25 -3.338 2.168 -11.215 1.00 0.00 C ATOM 0 H ILE A 25 -4.421 -0.122 -11.167 1.00 0.00 H new ATOM 0 HA ILE A 25 -4.940 -0.249 -13.821 1.00 0.00 H new ATOM 0 HB ILE A 25 -2.315 0.340 -12.480 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -3.530 2.704 -13.295 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -4.868 1.756 -12.679 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -1.788 1.630 -14.505 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -1.959 -0.109 -14.843 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -3.269 1.014 -15.276 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -3.824 3.080 -10.867 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -3.616 1.338 -10.565 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -2.256 2.301 -11.191 1.00 0.00 H new ATOM 369 N SER A 26 -2.440 -2.309 -13.252 1.00 0.00 N ATOM 370 CA SER A 26 -1.793 -3.514 -13.742 1.00 0.00 C ATOM 371 C SER A 26 -1.691 -4.548 -12.618 1.00 0.00 C ATOM 372 O SER A 26 -1.856 -5.744 -12.853 1.00 0.00 O ATOM 373 CB SER A 26 -0.405 -3.204 -14.305 1.00 0.00 C ATOM 374 OG SER A 26 -0.313 -3.507 -15.695 1.00 0.00 O ATOM 0 H SER A 26 -1.973 -1.866 -12.460 1.00 0.00 H new ATOM 0 HA SER A 26 -2.400 -3.923 -14.550 1.00 0.00 H new ATOM 0 HB2 SER A 26 -0.177 -2.150 -14.148 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.344 -3.777 -13.759 1.00 0.00 H new ATOM 0 HG SER A 26 0.588 -3.294 -16.017 1.00 0.00 H new ATOM 380 N GLY A 27 -1.421 -4.048 -11.421 1.00 0.00 N ATOM 381 CA GLY A 27 -1.295 -4.913 -10.260 1.00 0.00 C ATOM 382 C GLY A 27 -0.011 -4.608 -9.486 1.00 0.00 C ATOM 383 O GLY A 27 0.766 -5.513 -9.185 1.00 0.00 O ATOM 0 H GLY A 27 -1.286 -3.055 -11.230 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.158 -4.780 -9.607 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -1.294 -5.956 -10.577 1.00 0.00 H new ATOM 387 N ALA A 28 0.172 -3.331 -9.186 1.00 0.00 N ATOM 388 CA ALA A 28 1.348 -2.896 -8.452 1.00 0.00 C ATOM 389 C ALA A 28 0.999 -2.763 -6.969 1.00 0.00 C ATOM 390 O ALA A 28 -0.169 -2.849 -6.592 1.00 0.00 O ATOM 391 CB ALA A 28 1.866 -1.586 -9.049 1.00 0.00 C ATOM 0 H ALA A 28 -0.474 -2.583 -9.438 1.00 0.00 H new ATOM 0 HA ALA A 28 2.147 -3.632 -8.537 1.00 0.00 H new ATOM 0 HB1 ALA A 28 2.748 -1.259 -8.499 1.00 0.00 H new ATOM 0 HB2 ALA A 28 2.128 -1.742 -10.096 1.00 0.00 H new ATOM 0 HB3 ALA A 28 1.091 -0.823 -8.979 1.00 0.00 H new ATOM 397 N SER A 29 2.032 -2.555 -6.166 1.00 0.00 N ATOM 398 CA SER A 29 1.849 -2.409 -4.732 1.00 0.00 C ATOM 399 C SER A 29 2.945 -1.512 -4.153 1.00 0.00 C ATOM 400 O SER A 29 4.066 -1.490 -4.660 1.00 0.00 O ATOM 401 CB SER A 29 1.853 -3.771 -4.035 1.00 0.00 C ATOM 402 OG SER A 29 3.175 -4.216 -3.742 1.00 0.00 O ATOM 0 H SER A 29 2.999 -2.484 -6.482 1.00 0.00 H new ATOM 0 HA SER A 29 0.879 -1.945 -4.556 1.00 0.00 H new ATOM 0 HB2 SER A 29 1.279 -3.707 -3.111 1.00 0.00 H new ATOM 0 HB3 SER A 29 1.356 -4.505 -4.669 1.00 0.00 H new ATOM 0 HG SER A 29 3.135 -5.088 -3.296 1.00 0.00 H new ATOM 408 N GLN A 30 2.584 -0.796 -3.099 1.00 0.00 N ATOM 409 CA GLN A 30 3.523 0.100 -2.446 1.00 0.00 C ATOM 410 C GLN A 30 3.008 0.488 -1.058 1.00 0.00 C ATOM 411 O GLN A 30 1.800 0.550 -0.835 1.00 0.00 O ATOM 412 CB GLN A 30 3.783 1.341 -3.301 1.00 0.00 C ATOM 413 CG GLN A 30 4.238 2.518 -2.436 1.00 0.00 C ATOM 414 CD GLN A 30 4.916 3.595 -3.287 1.00 0.00 C ATOM 415 OE1 GLN A 30 4.564 4.837 -2.968 1.00 0.00 O flip ATOM 416 NE2 GLN A 30 5.705 3.316 -4.174 1.00 0.00 N flip ATOM 0 H GLN A 30 1.654 -0.818 -2.681 1.00 0.00 H new ATOM 0 HA GLN A 30 4.472 -0.423 -2.327 1.00 0.00 H new ATOM 0 HB2 GLN A 30 4.545 1.119 -4.049 1.00 0.00 H new ATOM 0 HB3 GLN A 30 2.876 1.611 -3.841 1.00 0.00 H new ATOM 0 HG2 GLN A 30 3.380 2.946 -1.918 1.00 0.00 H new ATOM 0 HG3 GLN A 30 4.929 2.165 -1.671 1.00 0.00 H new ATOM 0 HE21 GLN A 30 5.931 2.340 -4.367 1.00 0.00 H new ATOM 0 HE22 GLN A 30 6.139 4.058 -4.723 1.00 0.00 H new ATOM 425 N TRP A 31 3.951 0.740 -0.161 1.00 0.00 N ATOM 426 CA TRP A 31 3.608 1.121 1.198 1.00 0.00 C ATOM 427 C TRP A 31 3.242 2.607 1.195 1.00 0.00 C ATOM 428 O TRP A 31 2.149 2.982 1.617 1.00 0.00 O ATOM 429 CB TRP A 31 4.746 0.788 2.165 1.00 0.00 C ATOM 430 CG TRP A 31 5.241 -0.657 2.068 1.00 0.00 C ATOM 431 CD1 TRP A 31 6.478 -1.087 1.784 1.00 0.00 C ATOM 432 CD2 TRP A 31 4.455 -1.851 2.268 1.00 0.00 C ATOM 433 NE1 TRP A 31 6.546 -2.466 1.787 1.00 0.00 N ATOM 434 CE2 TRP A 31 5.277 -2.945 2.091 1.00 0.00 C ATOM 435 CE3 TRP A 31 3.095 -2.001 2.589 1.00 0.00 C ATOM 436 CZ2 TRP A 31 4.832 -4.266 2.213 1.00 0.00 C ATOM 437 CZ3 TRP A 31 2.665 -3.328 2.708 1.00 0.00 C ATOM 438 CH2 TRP A 31 3.480 -4.440 2.532 1.00 0.00 C ATOM 0 H TRP A 31 4.952 0.688 -0.350 1.00 0.00 H new ATOM 0 HA TRP A 31 2.749 0.551 1.552 1.00 0.00 H new ATOM 0 HB2 TRP A 31 5.581 1.461 1.973 1.00 0.00 H new ATOM 0 HB3 TRP A 31 4.411 0.979 3.184 1.00 0.00 H new ATOM 0 HD1 TRP A 31 7.316 -0.437 1.579 1.00 0.00 H new ATOM 0 HE1 TRP A 31 7.375 -3.030 1.600 1.00 0.00 H new ATOM 0 HE3 TRP A 31 2.434 -1.159 2.733 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 5.496 -5.106 2.069 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 1.627 -3.500 2.954 1.00 0.00 H new ATOM 0 HH2 TRP A 31 3.072 -5.434 2.641 1.00 0.00 H new ATOM 449 N GLU A 32 4.178 3.413 0.715 1.00 0.00 N ATOM 450 CA GLU A 32 3.967 4.849 0.651 1.00 0.00 C ATOM 451 C GLU A 32 2.669 5.163 -0.095 1.00 0.00 C ATOM 452 O GLU A 32 2.110 4.298 -0.767 1.00 0.00 O ATOM 453 CB GLU A 32 5.159 5.549 -0.005 1.00 0.00 C ATOM 454 CG GLU A 32 6.321 5.692 0.980 1.00 0.00 C ATOM 455 CD GLU A 32 7.617 6.055 0.252 1.00 0.00 C ATOM 456 OE1 GLU A 32 7.597 7.080 -0.465 1.00 0.00 O ATOM 457 OE2 GLU A 32 8.597 5.301 0.427 1.00 0.00 O ATOM 0 H GLU A 32 5.084 3.099 0.367 1.00 0.00 H new ATOM 0 HA GLU A 32 3.879 5.229 1.669 1.00 0.00 H new ATOM 0 HB2 GLU A 32 5.484 4.981 -0.877 1.00 0.00 H new ATOM 0 HB3 GLU A 32 4.856 6.534 -0.361 1.00 0.00 H new ATOM 0 HG2 GLU A 32 6.086 6.461 1.716 1.00 0.00 H new ATOM 0 HG3 GLU A 32 6.456 4.759 1.526 1.00 0.00 H new ATOM 464 N LYS A 33 2.227 6.404 0.049 1.00 0.00 N ATOM 465 CA LYS A 33 1.004 6.843 -0.603 1.00 0.00 C ATOM 466 C LYS A 33 1.347 7.450 -1.965 1.00 0.00 C ATOM 467 O LYS A 33 2.244 8.285 -2.068 1.00 0.00 O ATOM 468 CB LYS A 33 0.219 7.786 0.311 1.00 0.00 C ATOM 469 CG LYS A 33 -1.282 7.697 0.031 1.00 0.00 C ATOM 470 CD LYS A 33 -2.056 8.726 0.858 1.00 0.00 C ATOM 471 CE LYS A 33 -2.436 8.156 2.226 1.00 0.00 C ATOM 472 NZ LYS A 33 -3.136 9.177 3.037 1.00 0.00 N ATOM 0 H LYS A 33 2.693 7.119 0.607 1.00 0.00 H new ATOM 0 HA LYS A 33 0.345 5.995 -0.789 1.00 0.00 H new ATOM 0 HB2 LYS A 33 0.414 7.534 1.353 1.00 0.00 H new ATOM 0 HB3 LYS A 33 0.560 8.810 0.162 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -1.468 7.864 -1.030 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -1.640 6.694 0.264 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -1.450 9.622 0.989 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -2.957 9.026 0.322 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -3.076 7.283 2.098 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -1.540 7.820 2.748 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -3.387 8.773 3.962 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -2.513 9.998 3.175 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -4.001 9.478 2.545 1.00 0.00 H new ATOM 486 N PRO A 34 0.596 6.993 -3.002 1.00 0.00 N ATOM 487 CA PRO A 34 0.812 7.482 -4.354 1.00 0.00 C ATOM 488 C PRO A 34 0.249 8.895 -4.522 1.00 0.00 C ATOM 489 O PRO A 34 -0.767 9.239 -3.919 1.00 0.00 O ATOM 490 CB PRO A 34 0.134 6.462 -5.254 1.00 0.00 C ATOM 491 CG PRO A 34 -0.829 5.694 -4.363 1.00 0.00 C ATOM 492 CD PRO A 34 -0.474 6.004 -2.918 1.00 0.00 C ATOM 0 HA PRO A 34 1.869 7.574 -4.604 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -0.396 6.953 -6.070 1.00 0.00 H new ATOM 0 HB3 PRO A 34 0.866 5.793 -5.706 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -1.858 5.984 -4.574 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -0.754 4.623 -4.553 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -1.334 6.396 -2.375 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -0.145 5.109 -2.390 1.00 0.00 H new ATOM 500 N GLU A 35 0.933 9.676 -5.345 1.00 0.00 N ATOM 501 CA GLU A 35 0.514 11.044 -5.601 1.00 0.00 C ATOM 502 C GLU A 35 -0.783 11.059 -6.412 1.00 0.00 C ATOM 503 O GLU A 35 -0.822 11.598 -7.517 1.00 0.00 O ATOM 504 CB GLU A 35 1.616 11.831 -6.313 1.00 0.00 C ATOM 505 CG GLU A 35 1.974 11.182 -7.652 1.00 0.00 C ATOM 506 CD GLU A 35 3.469 11.324 -7.946 1.00 0.00 C ATOM 507 OE1 GLU A 35 4.256 10.705 -7.197 1.00 0.00 O ATOM 508 OE2 GLU A 35 3.791 12.047 -8.914 1.00 0.00 O ATOM 0 H GLU A 35 1.775 9.388 -5.843 1.00 0.00 H new ATOM 0 HA GLU A 35 0.326 11.531 -4.644 1.00 0.00 H new ATOM 0 HB2 GLU A 35 1.287 12.857 -6.478 1.00 0.00 H new ATOM 0 HB3 GLU A 35 2.502 11.879 -5.679 1.00 0.00 H new ATOM 0 HG2 GLU A 35 1.702 10.127 -7.633 1.00 0.00 H new ATOM 0 HG3 GLU A 35 1.396 11.646 -8.451 1.00 0.00 H new ATOM 515 N GLY A 36 -1.813 10.460 -5.832 1.00 0.00 N ATOM 516 CA GLY A 36 -3.109 10.398 -6.487 1.00 0.00 C ATOM 517 C GLY A 36 -4.051 9.444 -5.751 1.00 0.00 C ATOM 518 O GLY A 36 -4.798 8.696 -6.379 1.00 0.00 O ATOM 0 H GLY A 36 -1.776 10.013 -4.916 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -3.550 11.394 -6.523 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -2.984 10.067 -7.518 1.00 0.00 H new ATOM 522 N PHE A 37 -3.983 9.500 -4.429 1.00 0.00 N ATOM 523 CA PHE A 37 -4.821 8.650 -3.600 1.00 0.00 C ATOM 524 C PHE A 37 -5.901 9.468 -2.890 1.00 0.00 C ATOM 525 O PHE A 37 -5.882 10.698 -2.933 1.00 0.00 O ATOM 526 CB PHE A 37 -3.909 8.010 -2.551 1.00 0.00 C ATOM 527 CG PHE A 37 -4.422 6.673 -2.013 1.00 0.00 C ATOM 528 CD1 PHE A 37 -4.857 5.715 -2.875 1.00 0.00 C ATOM 529 CD2 PHE A 37 -4.443 6.442 -0.672 1.00 0.00 C ATOM 530 CE1 PHE A 37 -5.333 4.474 -2.375 1.00 0.00 C ATOM 531 CE2 PHE A 37 -4.919 5.201 -0.173 1.00 0.00 C ATOM 532 CZ PHE A 37 -5.354 4.243 -1.035 1.00 0.00 C ATOM 0 H PHE A 37 -3.361 10.121 -3.911 1.00 0.00 H new ATOM 0 HA PHE A 37 -5.318 7.902 -4.218 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -2.921 7.860 -2.986 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -3.788 8.703 -1.718 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -4.840 5.898 -3.939 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -4.098 7.203 0.013 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -5.679 3.713 -3.059 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -4.936 5.018 0.891 1.00 0.00 H new ATOM 0 HZ PHE A 37 -5.716 3.299 -0.655 1.00 0.00 H new ATOM 542 N GLN A 38 -6.817 8.754 -2.252 1.00 0.00 N ATOM 543 CA GLN A 38 -7.902 9.399 -1.534 1.00 0.00 C ATOM 544 C GLN A 38 -8.462 8.460 -0.464 1.00 0.00 C ATOM 545 O GLN A 38 -8.699 8.876 0.670 1.00 0.00 O ATOM 546 CB GLN A 38 -9.002 9.853 -2.495 1.00 0.00 C ATOM 547 CG GLN A 38 -8.660 11.207 -3.121 1.00 0.00 C ATOM 548 CD GLN A 38 -9.916 11.898 -3.655 1.00 0.00 C ATOM 549 OE1 GLN A 38 -10.298 11.747 -4.804 1.00 0.00 O ATOM 550 NE2 GLN A 38 -10.535 12.662 -2.760 1.00 0.00 N ATOM 0 H GLN A 38 -6.830 7.735 -2.218 1.00 0.00 H new ATOM 0 HA GLN A 38 -7.508 10.287 -1.040 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -9.134 9.108 -3.280 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -9.950 9.924 -1.961 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -8.178 11.843 -2.379 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -7.945 11.066 -3.932 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -10.161 12.745 -1.814 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -11.383 13.166 -3.019 1.00 0.00 H new ATOM 559 N GLY A 39 -8.658 7.211 -0.861 1.00 0.00 N ATOM 560 CA GLY A 39 -9.185 6.210 0.050 1.00 0.00 C ATOM 561 C GLY A 39 -10.668 5.949 -0.222 1.00 0.00 C ATOM 562 O GLY A 39 -11.179 6.297 -1.285 1.00 0.00 O ATOM 0 H GLY A 39 -8.461 6.870 -1.802 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -8.623 5.282 -0.058 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -9.053 6.544 1.079 1.00 0.00 H new ATOM 566 N ASP A 40 -11.318 5.339 0.759 1.00 0.00 N ATOM 567 CA ASP A 40 -12.732 5.028 0.639 1.00 0.00 C ATOM 568 C ASP A 40 -13.541 6.017 1.481 1.00 0.00 C ATOM 569 O ASP A 40 -13.357 6.100 2.695 1.00 0.00 O ATOM 570 CB ASP A 40 -13.031 3.617 1.150 1.00 0.00 C ATOM 571 CG ASP A 40 -13.664 2.677 0.122 1.00 0.00 C ATOM 572 OD1 ASP A 40 -14.018 3.182 -0.965 1.00 0.00 O ATOM 573 OD2 ASP A 40 -13.780 1.476 0.447 1.00 0.00 O ATOM 0 H ASP A 40 -10.891 5.052 1.640 1.00 0.00 H new ATOM 0 HA ASP A 40 -13.004 5.095 -0.414 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -12.102 3.171 1.504 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -13.697 3.692 2.010 1.00 0.00 H new ATOM 578 N LEU A 41 -14.420 6.742 0.804 1.00 0.00 N ATOM 579 CA LEU A 41 -15.257 7.721 1.475 1.00 0.00 C ATOM 580 C LEU A 41 -16.585 7.849 0.726 1.00 0.00 C ATOM 581 O LEU A 41 -17.637 7.496 1.257 1.00 0.00 O ATOM 582 CB LEU A 41 -14.510 9.047 1.632 1.00 0.00 C ATOM 583 CG LEU A 41 -15.378 10.280 1.889 1.00 0.00 C ATOM 584 CD1 LEU A 41 -15.793 10.362 3.359 1.00 0.00 C ATOM 585 CD2 LEU A 41 -14.673 11.555 1.420 1.00 0.00 C ATOM 0 H LEU A 41 -14.570 6.671 -0.202 1.00 0.00 H new ATOM 0 HA LEU A 41 -15.491 7.392 2.487 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -13.803 8.947 2.455 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -13.925 9.221 0.729 1.00 0.00 H new ATOM 0 HG LEU A 41 -16.291 10.183 1.302 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -16.409 11.248 3.514 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -16.363 9.472 3.626 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -14.903 10.425 3.985 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -15.312 12.417 1.614 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -13.733 11.671 1.960 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -14.471 11.487 0.351 1.00 0.00 H new ATOM 597 N LYS A 42 -16.493 8.354 -0.495 1.00 0.00 N ATOM 598 CA LYS A 42 -17.675 8.532 -1.322 1.00 0.00 C ATOM 599 C LYS A 42 -17.429 7.906 -2.696 1.00 0.00 C ATOM 600 O LYS A 42 -16.284 7.775 -3.127 1.00 0.00 O ATOM 601 CB LYS A 42 -18.069 10.009 -1.381 1.00 0.00 C ATOM 602 CG LYS A 42 -19.564 10.166 -1.668 1.00 0.00 C ATOM 603 CD LYS A 42 -20.399 9.818 -0.435 1.00 0.00 C ATOM 604 CE LYS A 42 -20.740 11.075 0.369 1.00 0.00 C ATOM 605 NZ LYS A 42 -22.110 10.981 0.921 1.00 0.00 N ATOM 0 H LYS A 42 -15.619 8.646 -0.932 1.00 0.00 H new ATOM 0 HA LYS A 42 -18.529 8.015 -0.884 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -17.824 10.493 -0.435 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -17.491 10.513 -2.156 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -19.773 11.191 -1.976 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -19.848 9.520 -2.498 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -21.318 9.318 -0.743 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -19.850 9.117 0.194 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -20.023 11.201 1.180 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -20.658 11.955 -0.269 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -22.325 11.842 1.464 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -22.792 10.883 0.142 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -22.176 10.152 1.546 1.00 0.00 H new ATOM 619 N LYS A 43 -18.523 7.537 -3.346 1.00 0.00 N ATOM 620 CA LYS A 43 -18.441 6.928 -4.663 1.00 0.00 C ATOM 621 C LYS A 43 -17.771 5.557 -4.545 1.00 0.00 C ATOM 622 O LYS A 43 -16.637 5.376 -4.986 1.00 0.00 O ATOM 623 CB LYS A 43 -17.743 7.870 -5.647 1.00 0.00 C ATOM 624 CG LYS A 43 -18.751 8.501 -6.610 1.00 0.00 C ATOM 625 CD LYS A 43 -18.084 9.566 -7.482 1.00 0.00 C ATOM 626 CE LYS A 43 -17.628 8.974 -8.817 1.00 0.00 C ATOM 627 NZ LYS A 43 -16.694 9.895 -9.501 1.00 0.00 N ATOM 0 H LYS A 43 -19.471 7.648 -2.985 1.00 0.00 H new ATOM 0 HA LYS A 43 -19.439 6.763 -5.069 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -17.220 8.653 -5.098 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -16.991 7.320 -6.212 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -19.187 7.728 -7.243 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -19.568 8.949 -6.045 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -18.782 10.383 -7.662 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -17.228 9.988 -6.956 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -17.142 8.013 -8.648 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -18.493 8.786 -9.453 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -16.395 9.477 -10.405 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -17.170 10.803 -9.679 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -15.860 10.053 -8.900 1.00 0.00 H new ATOM 641 N THR A 44 -18.502 4.627 -3.949 1.00 0.00 N ATOM 642 CA THR A 44 -17.993 3.278 -3.767 1.00 0.00 C ATOM 643 C THR A 44 -19.018 2.251 -4.254 1.00 0.00 C ATOM 644 O THR A 44 -20.210 2.380 -3.979 1.00 0.00 O ATOM 645 CB THR A 44 -17.616 3.109 -2.294 1.00 0.00 C ATOM 646 OG1 THR A 44 -16.373 3.794 -2.173 1.00 0.00 O ATOM 647 CG2 THR A 44 -17.279 1.659 -1.939 1.00 0.00 C ATOM 0 H THR A 44 -19.443 4.781 -3.586 1.00 0.00 H new ATOM 0 HA THR A 44 -17.099 3.108 -4.367 1.00 0.00 H new ATOM 0 HB THR A 44 -18.438 3.455 -1.667 1.00 0.00 H new ATOM 0 HG1 THR A 44 -15.747 3.247 -1.653 1.00 0.00 H new ATOM 0 HG21 THR A 44 -17.018 1.594 -0.883 1.00 0.00 H new ATOM 0 HG22 THR A 44 -18.143 1.025 -2.139 1.00 0.00 H new ATOM 0 HG23 THR A 44 -16.435 1.323 -2.542 1.00 0.00 H new ATOM 655 N SER A 45 -18.517 1.255 -4.969 1.00 0.00 N ATOM 656 CA SER A 45 -19.374 0.207 -5.497 1.00 0.00 C ATOM 657 C SER A 45 -19.045 -1.127 -4.823 1.00 0.00 C ATOM 658 O SER A 45 -19.909 -1.742 -4.201 1.00 0.00 O ATOM 659 CB SER A 45 -19.225 0.086 -7.015 1.00 0.00 C ATOM 660 OG SER A 45 -20.461 0.300 -7.691 1.00 0.00 O ATOM 0 H SER A 45 -17.528 1.151 -5.195 1.00 0.00 H new ATOM 0 HA SER A 45 -20.409 0.470 -5.281 1.00 0.00 H new ATOM 0 HB2 SER A 45 -18.490 0.810 -7.366 1.00 0.00 H new ATOM 0 HB3 SER A 45 -18.842 -0.904 -7.264 1.00 0.00 H new ATOM 0 HG SER A 45 -20.324 0.216 -8.658 1.00 0.00 H new ATOM 666 N GLY A 46 -17.793 -1.535 -4.970 1.00 0.00 N ATOM 667 CA GLY A 46 -17.339 -2.784 -4.384 1.00 0.00 C ATOM 668 C GLY A 46 -16.160 -3.362 -5.169 1.00 0.00 C ATOM 669 O GLY A 46 -15.408 -2.622 -5.802 1.00 0.00 O ATOM 0 H GLY A 46 -17.079 -1.022 -5.487 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -17.044 -2.618 -3.348 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -18.159 -3.502 -4.370 1.00 0.00 H new ATOM 673 N PRO A 47 -16.030 -4.714 -5.100 1.00 0.00 N ATOM 674 CA PRO A 47 -14.955 -5.399 -5.797 1.00 0.00 C ATOM 675 C PRO A 47 -15.232 -5.468 -7.300 1.00 0.00 C ATOM 676 O PRO A 47 -16.372 -5.309 -7.733 1.00 0.00 O ATOM 677 CB PRO A 47 -14.875 -6.770 -5.145 1.00 0.00 C ATOM 678 CG PRO A 47 -16.202 -6.970 -4.431 1.00 0.00 C ATOM 679 CD PRO A 47 -16.901 -5.622 -4.360 1.00 0.00 C ATOM 0 HA PRO A 47 -14.002 -4.877 -5.716 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -14.712 -7.548 -5.891 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -14.042 -6.821 -4.443 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -16.819 -7.692 -4.966 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -16.040 -7.369 -3.430 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -17.895 -5.667 -4.805 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -17.028 -5.296 -3.328 1.00 0.00 H new ATOM 687 N SER A 48 -14.169 -5.704 -8.055 1.00 0.00 N ATOM 688 CA SER A 48 -14.283 -5.795 -9.500 1.00 0.00 C ATOM 689 C SER A 48 -13.960 -7.218 -9.962 1.00 0.00 C ATOM 690 O SER A 48 -12.793 -7.590 -10.070 1.00 0.00 O ATOM 691 CB SER A 48 -13.357 -4.791 -10.190 1.00 0.00 C ATOM 692 OG SER A 48 -14.027 -3.572 -10.498 1.00 0.00 O ATOM 0 H SER A 48 -13.225 -5.835 -7.693 1.00 0.00 H new ATOM 0 HA SER A 48 -15.309 -5.553 -9.778 1.00 0.00 H new ATOM 0 HB2 SER A 48 -12.503 -4.583 -9.545 1.00 0.00 H new ATOM 0 HB3 SER A 48 -12.964 -5.231 -11.107 1.00 0.00 H new ATOM 0 HG SER A 48 -13.402 -2.957 -10.936 1.00 0.00 H new ATOM 698 N SER A 49 -15.016 -7.975 -10.222 1.00 0.00 N ATOM 699 CA SER A 49 -14.860 -9.348 -10.670 1.00 0.00 C ATOM 700 C SER A 49 -13.940 -10.109 -9.713 1.00 0.00 C ATOM 701 O SER A 49 -12.725 -10.130 -9.900 1.00 0.00 O ATOM 702 CB SER A 49 -14.306 -9.404 -12.095 1.00 0.00 C ATOM 703 OG SER A 49 -15.179 -10.101 -12.980 1.00 0.00 O ATOM 0 H SER A 49 -15.983 -7.663 -10.131 1.00 0.00 H new ATOM 0 HA SER A 49 -15.842 -9.820 -10.673 1.00 0.00 H new ATOM 0 HB2 SER A 49 -14.150 -8.390 -12.463 1.00 0.00 H new ATOM 0 HB3 SER A 49 -13.332 -9.893 -12.086 1.00 0.00 H new ATOM 0 HG SER A 49 -14.791 -10.113 -13.880 1.00 0.00 H new ATOM 709 N GLY A 50 -14.555 -10.715 -8.708 1.00 0.00 N ATOM 710 CA GLY A 50 -13.807 -11.476 -7.722 1.00 0.00 C ATOM 711 C GLY A 50 -13.060 -10.545 -6.764 1.00 0.00 C ATOM 712 O GLY A 50 -12.050 -10.932 -6.178 1.00 0.00 O ATOM 0 H GLY A 50 -15.563 -10.694 -8.555 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -14.487 -12.115 -7.158 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -13.097 -12.132 -8.226 1.00 0.00 H new TER 716 GLY A 50