USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 371 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 ARG N :NH3+ -134:sc= -1.51 (180deg=-5.41!) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot -130:sc= -0.833 USER MOD Single : A 21 CYS SG : rot -20:sc= -1.39 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 SER OG : rot 180:sc= -0.044 USER MOD Single : A 39 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 41 GLN : amide:sc=-0.000233 K(o=-0.00023,f=-1.2) USER MOD Single : A 42 LYS NZ :NH3+ -164:sc=-0.00375 (180deg=-0.104) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 20.465 18.993 -16.611 1.00 0.00 N ATOM 2 CA ARG A 1 21.446 17.958 -16.177 1.00 0.00 C ATOM 3 C ARG A 1 20.762 16.978 -15.229 1.00 0.00 C ATOM 4 O ARG A 1 19.618 17.184 -14.825 1.00 0.00 O ATOM 5 CB ARG A 1 22.620 18.637 -15.468 1.00 0.00 C ATOM 6 CG ARG A 1 23.339 19.567 -16.446 1.00 0.00 C ATOM 7 CD ARG A 1 24.573 20.166 -15.769 1.00 0.00 C ATOM 8 NE ARG A 1 25.158 21.211 -16.613 1.00 0.00 N ATOM 9 CZ ARG A 1 26.408 21.675 -16.458 1.00 0.00 C ATOM 10 NH1 ARG A 1 27.211 21.224 -15.525 1.00 0.00 N ATOM 11 NH2 ARG A 1 26.838 22.610 -17.262 1.00 0.00 N ATOM 0 H1 ARG A 1 20.535 19.128 -17.640 1.00 0.00 H new ATOM 0 H2 ARG A 1 19.503 18.683 -16.367 1.00 0.00 H new ATOM 0 H3 ARG A 1 20.672 19.891 -16.129 1.00 0.00 H new ATOM 0 HA ARG A 1 21.818 17.415 -17.046 1.00 0.00 H new ATOM 0 HB2 ARG A 1 22.261 19.203 -14.609 1.00 0.00 H new ATOM 0 HB3 ARG A 1 23.313 17.886 -15.088 1.00 0.00 H new ATOM 0 HG2 ARG A 1 23.633 19.016 -17.339 1.00 0.00 H new ATOM 0 HG3 ARG A 1 22.667 20.362 -16.769 1.00 0.00 H new ATOM 0 HD2 ARG A 1 24.298 20.583 -14.800 1.00 0.00 H new ATOM 0 HD3 ARG A 1 25.310 19.384 -15.583 1.00 0.00 H new ATOM 0 HE ARG A 1 24.585 21.607 -17.358 1.00 0.00 H new ATOM 0 HH11 ARG A 1 26.892 20.496 -14.886 1.00 0.00 H new ATOM 0 HH12 ARG A 1 28.155 21.601 -15.438 1.00 0.00 H new ATOM 0 HH21 ARG A 1 26.227 22.975 -17.992 1.00 0.00 H new ATOM 0 HH22 ARG A 1 27.785 22.975 -17.159 1.00 0.00 H new ATOM 25 N SER A 2 21.472 15.910 -14.880 1.00 0.00 N ATOM 26 CA SER A 2 20.925 14.898 -13.980 1.00 0.00 C ATOM 27 C SER A 2 20.487 15.501 -12.643 1.00 0.00 C ATOM 28 O SER A 2 19.554 15.003 -12.012 1.00 0.00 O ATOM 29 CB SER A 2 21.971 13.812 -13.728 1.00 0.00 C ATOM 30 OG SER A 2 22.405 13.284 -14.974 1.00 0.00 O ATOM 0 H SER A 2 22.421 15.722 -15.203 1.00 0.00 H new ATOM 0 HA SER A 2 20.045 14.469 -14.461 1.00 0.00 H new ATOM 0 HB2 SER A 2 22.818 14.226 -13.180 1.00 0.00 H new ATOM 0 HB3 SER A 2 21.548 13.019 -13.111 1.00 0.00 H new ATOM 0 HG SER A 2 23.077 12.588 -14.818 1.00 0.00 H new ATOM 36 N LEU A 3 21.157 16.566 -12.209 1.00 0.00 N ATOM 37 CA LEU A 3 20.831 17.196 -10.933 1.00 0.00 C ATOM 38 C LEU A 3 19.359 17.600 -10.886 1.00 0.00 C ATOM 39 O LEU A 3 18.704 17.464 -9.854 1.00 0.00 O ATOM 40 CB LEU A 3 21.709 18.432 -10.726 1.00 0.00 C ATOM 41 CG LEU A 3 21.477 19.005 -9.326 1.00 0.00 C ATOM 42 CD1 LEU A 3 22.086 18.066 -8.282 1.00 0.00 C ATOM 43 CD2 LEU A 3 22.141 20.379 -9.222 1.00 0.00 C ATOM 0 H LEU A 3 21.923 17.008 -12.718 1.00 0.00 H new ATOM 0 HA LEU A 3 21.019 16.475 -10.137 1.00 0.00 H new ATOM 0 HB2 LEU A 3 22.759 18.168 -10.851 1.00 0.00 H new ATOM 0 HB3 LEU A 3 21.477 19.184 -11.480 1.00 0.00 H new ATOM 0 HG LEU A 3 20.406 19.103 -9.147 1.00 0.00 H new ATOM 0 HD11 LEU A 3 21.921 18.474 -7.285 1.00 0.00 H new ATOM 0 HD12 LEU A 3 21.615 17.086 -8.355 1.00 0.00 H new ATOM 0 HD13 LEU A 3 23.157 17.968 -8.461 1.00 0.00 H new ATOM 0 HD21 LEU A 3 21.976 20.788 -8.225 1.00 0.00 H new ATOM 0 HD22 LEU A 3 23.212 20.280 -9.401 1.00 0.00 H new ATOM 0 HD23 LEU A 3 21.709 21.049 -9.965 1.00 0.00 H new ATOM 55 N LEU A 4 18.845 18.098 -12.007 1.00 0.00 N ATOM 56 CA LEU A 4 17.445 18.507 -12.074 1.00 0.00 C ATOM 57 C LEU A 4 16.514 17.319 -11.837 1.00 0.00 C ATOM 58 O LEU A 4 15.471 17.459 -11.199 1.00 0.00 O ATOM 59 CB LEU A 4 17.144 19.130 -13.440 1.00 0.00 C ATOM 60 CG LEU A 4 17.754 20.531 -13.511 1.00 0.00 C ATOM 61 CD1 LEU A 4 19.249 20.427 -13.816 1.00 0.00 C ATOM 62 CD2 LEU A 4 17.063 21.329 -14.620 1.00 0.00 C ATOM 0 H LEU A 4 19.369 18.227 -12.872 1.00 0.00 H new ATOM 0 HA LEU A 4 17.272 19.245 -11.291 1.00 0.00 H new ATOM 0 HB2 LEU A 4 17.552 18.504 -14.234 1.00 0.00 H new ATOM 0 HB3 LEU A 4 16.067 19.183 -13.597 1.00 0.00 H new ATOM 0 HG LEU A 4 17.615 21.035 -12.555 1.00 0.00 H new ATOM 0 HD11 LEU A 4 19.681 21.427 -13.866 1.00 0.00 H new ATOM 0 HD12 LEU A 4 19.742 19.858 -13.028 1.00 0.00 H new ATOM 0 HD13 LEU A 4 19.391 19.922 -14.772 1.00 0.00 H new ATOM 0 HD21 LEU A 4 17.496 22.328 -14.673 1.00 0.00 H new ATOM 0 HD22 LEU A 4 17.203 20.822 -15.575 1.00 0.00 H new ATOM 0 HD23 LEU A 4 15.998 21.406 -14.403 1.00 0.00 H new ATOM 74 N GLU A 5 16.893 16.153 -12.353 1.00 0.00 N ATOM 75 CA GLU A 5 16.083 14.952 -12.181 1.00 0.00 C ATOM 76 C GLU A 5 15.899 14.614 -10.702 1.00 0.00 C ATOM 77 O GLU A 5 14.842 14.131 -10.296 1.00 0.00 O ATOM 78 CB GLU A 5 16.742 13.773 -12.897 1.00 0.00 C ATOM 79 CG GLU A 5 15.798 12.565 -12.874 1.00 0.00 C ATOM 80 CD GLU A 5 16.442 11.321 -13.500 1.00 0.00 C ATOM 81 OE1 GLU A 5 17.590 11.385 -13.916 1.00 0.00 O ATOM 82 OE2 GLU A 5 15.765 10.308 -13.552 1.00 0.00 O ATOM 0 H GLU A 5 17.749 16.015 -12.890 1.00 0.00 H new ATOM 0 HA GLU A 5 15.101 15.144 -12.614 1.00 0.00 H new ATOM 0 HB2 GLU A 5 16.977 14.045 -13.926 1.00 0.00 H new ATOM 0 HB3 GLU A 5 17.684 13.520 -12.411 1.00 0.00 H new ATOM 0 HG2 GLU A 5 15.513 12.347 -11.845 1.00 0.00 H new ATOM 0 HG3 GLU A 5 14.883 12.810 -13.413 1.00 0.00 H new ATOM 89 N GLY A 6 16.930 14.867 -9.899 1.00 0.00 N ATOM 90 CA GLY A 6 16.863 14.580 -8.471 1.00 0.00 C ATOM 91 C GLY A 6 17.137 13.105 -8.188 1.00 0.00 C ATOM 92 O GLY A 6 16.511 12.506 -7.314 1.00 0.00 O ATOM 0 H GLY A 6 17.815 15.267 -10.211 1.00 0.00 H new ATOM 0 HA2 GLY A 6 17.589 15.195 -7.940 1.00 0.00 H new ATOM 0 HA3 GLY A 6 15.878 14.849 -8.090 1.00 0.00 H new ATOM 96 N GLU A 7 18.074 12.525 -8.932 1.00 0.00 N ATOM 97 CA GLU A 7 18.425 11.123 -8.745 1.00 0.00 C ATOM 98 C GLU A 7 18.871 10.869 -7.309 1.00 0.00 C ATOM 99 O GLU A 7 19.514 11.718 -6.689 1.00 0.00 O ATOM 100 CB GLU A 7 19.550 10.732 -9.705 1.00 0.00 C ATOM 101 CG GLU A 7 19.067 10.884 -11.153 1.00 0.00 C ATOM 102 CD GLU A 7 20.128 10.425 -12.158 1.00 0.00 C ATOM 103 OE1 GLU A 7 21.261 10.186 -11.765 1.00 0.00 O ATOM 104 OE2 GLU A 7 19.788 10.317 -13.324 1.00 0.00 O ATOM 0 H GLU A 7 18.600 13.001 -9.665 1.00 0.00 H new ATOM 0 HA GLU A 7 17.543 10.518 -8.953 1.00 0.00 H new ATOM 0 HB2 GLU A 7 20.423 11.362 -9.534 1.00 0.00 H new ATOM 0 HB3 GLU A 7 19.858 9.703 -9.520 1.00 0.00 H new ATOM 0 HG2 GLU A 7 18.156 10.303 -11.295 1.00 0.00 H new ATOM 0 HG3 GLU A 7 18.813 11.927 -11.344 1.00 0.00 H new ATOM 111 N ILE A 8 18.529 9.696 -6.785 1.00 0.00 N ATOM 112 CA ILE A 8 18.903 9.343 -5.421 1.00 0.00 C ATOM 113 C ILE A 8 20.401 9.039 -5.347 1.00 0.00 C ATOM 114 O ILE A 8 20.998 8.676 -6.361 1.00 0.00 O ATOM 115 CB ILE A 8 18.104 8.122 -4.955 1.00 0.00 C ATOM 116 CG1 ILE A 8 18.355 6.947 -5.905 1.00 0.00 C ATOM 117 CG2 ILE A 8 16.613 8.460 -4.951 1.00 0.00 C ATOM 118 CD1 ILE A 8 17.710 5.683 -5.335 1.00 0.00 C ATOM 0 H ILE A 8 17.998 8.979 -7.280 1.00 0.00 H new ATOM 0 HA ILE A 8 18.678 10.187 -4.768 1.00 0.00 H new ATOM 0 HB ILE A 8 18.420 7.848 -3.949 1.00 0.00 H new ATOM 0 HG12 ILE A 8 17.942 7.167 -6.889 1.00 0.00 H new ATOM 0 HG13 ILE A 8 19.426 6.794 -6.036 1.00 0.00 H new ATOM 0 HG21 ILE A 8 16.044 7.591 -4.619 1.00 0.00 H new ATOM 0 HG22 ILE A 8 16.431 9.294 -4.273 1.00 0.00 H new ATOM 0 HG23 ILE A 8 16.300 8.736 -5.958 1.00 0.00 H new ATOM 0 HD11 ILE A 8 17.889 4.847 -6.011 1.00 0.00 H new ATOM 0 HD12 ILE A 8 18.144 5.461 -4.360 1.00 0.00 H new ATOM 0 HD13 ILE A 8 16.637 5.839 -5.227 1.00 0.00 H new ATOM 130 N PRO A 9 21.023 9.181 -4.193 1.00 0.00 N ATOM 131 CA PRO A 9 22.481 8.892 -4.059 1.00 0.00 C ATOM 132 C PRO A 9 22.759 7.396 -3.929 1.00 0.00 C ATOM 133 O PRO A 9 23.035 6.896 -2.838 1.00 0.00 O ATOM 134 CB PRO A 9 22.881 9.644 -2.789 1.00 0.00 C ATOM 135 CG PRO A 9 21.651 9.671 -1.946 1.00 0.00 C ATOM 136 CD PRO A 9 20.456 9.623 -2.901 1.00 0.00 C ATOM 0 HA PRO A 9 23.048 9.204 -4.936 1.00 0.00 H new ATOM 0 HB2 PRO A 9 23.700 9.141 -2.275 1.00 0.00 H new ATOM 0 HB3 PRO A 9 23.222 10.653 -3.020 1.00 0.00 H new ATOM 0 HG2 PRO A 9 21.633 8.822 -1.262 1.00 0.00 H new ATOM 0 HG3 PRO A 9 21.621 10.573 -1.335 1.00 0.00 H new ATOM 0 HD2 PRO A 9 19.693 8.930 -2.546 1.00 0.00 H new ATOM 0 HD3 PRO A 9 19.982 10.600 -2.991 1.00 0.00 H new ATOM 144 N PHE A 10 22.689 6.694 -5.058 1.00 0.00 N ATOM 145 CA PHE A 10 22.958 5.260 -5.089 1.00 0.00 C ATOM 146 C PHE A 10 22.013 4.499 -4.152 1.00 0.00 C ATOM 147 O PHE A 10 21.338 5.117 -3.328 1.00 0.00 O ATOM 148 CB PHE A 10 24.410 4.996 -4.686 1.00 0.00 C ATOM 149 CG PHE A 10 25.417 5.540 -5.674 1.00 0.00 C ATOM 150 CD1 PHE A 10 25.781 4.781 -6.793 1.00 0.00 C ATOM 151 CD2 PHE A 10 25.985 6.803 -5.469 1.00 0.00 C ATOM 152 CE1 PHE A 10 26.713 5.285 -7.707 1.00 0.00 C ATOM 153 CE2 PHE A 10 26.917 7.307 -6.385 1.00 0.00 C ATOM 154 CZ PHE A 10 27.282 6.548 -7.502 1.00 0.00 C ATOM 0 H PHE A 10 22.448 7.096 -5.964 1.00 0.00 H new ATOM 0 HA PHE A 10 22.790 4.904 -6.105 1.00 0.00 H new ATOM 0 HB2 PHE A 10 24.594 5.441 -3.708 1.00 0.00 H new ATOM 0 HB3 PHE A 10 24.560 3.922 -4.580 1.00 0.00 H new ATOM 0 HD1 PHE A 10 25.342 3.807 -6.951 1.00 0.00 H new ATOM 0 HD2 PHE A 10 25.705 7.388 -4.606 1.00 0.00 H new ATOM 0 HE1 PHE A 10 26.993 4.700 -8.570 1.00 0.00 H new ATOM 0 HE2 PHE A 10 27.354 8.282 -6.229 1.00 0.00 H new ATOM 0 HZ PHE A 10 28.003 6.936 -8.206 1.00 0.00 H new ATOM 164 N PRO A 11 21.928 3.188 -4.264 1.00 0.00 N ATOM 165 CA PRO A 11 21.049 2.383 -3.362 1.00 0.00 C ATOM 166 C PRO A 11 21.598 2.322 -1.930 1.00 0.00 C ATOM 167 O PRO A 11 22.815 2.361 -1.740 1.00 0.00 O ATOM 168 CB PRO A 11 21.000 0.984 -4.001 1.00 0.00 C ATOM 169 CG PRO A 11 21.675 1.101 -5.326 1.00 0.00 C ATOM 170 CD PRO A 11 22.598 2.313 -5.242 1.00 0.00 C ATOM 0 HA PRO A 11 20.058 2.828 -3.269 1.00 0.00 H new ATOM 0 HB2 PRO A 11 21.505 0.252 -3.371 1.00 0.00 H new ATOM 0 HB3 PRO A 11 19.970 0.647 -4.118 1.00 0.00 H new ATOM 0 HG2 PRO A 11 22.242 0.198 -5.553 1.00 0.00 H new ATOM 0 HG3 PRO A 11 20.943 1.227 -6.124 1.00 0.00 H new ATOM 0 HD2 PRO A 11 23.598 2.034 -4.911 1.00 0.00 H new ATOM 0 HD3 PRO A 11 22.707 2.802 -6.210 1.00 0.00 H new ATOM 178 N PRO A 12 20.752 2.188 -0.928 1.00 0.00 N ATOM 179 CA PRO A 12 21.221 2.190 0.493 1.00 0.00 C ATOM 180 C PRO A 12 22.227 1.074 0.769 1.00 0.00 C ATOM 181 O PRO A 12 23.406 1.334 1.001 1.00 0.00 O ATOM 182 CB PRO A 12 19.946 2.005 1.325 1.00 0.00 C ATOM 183 CG PRO A 12 18.929 1.451 0.387 1.00 0.00 C ATOM 184 CD PRO A 12 19.290 1.991 -0.995 1.00 0.00 C ATOM 0 HA PRO A 12 21.747 3.113 0.738 1.00 0.00 H new ATOM 0 HB2 PRO A 12 20.119 1.327 2.160 1.00 0.00 H new ATOM 0 HB3 PRO A 12 19.613 2.953 1.748 1.00 0.00 H new ATOM 0 HG2 PRO A 12 18.943 0.361 0.396 1.00 0.00 H new ATOM 0 HG3 PRO A 12 17.924 1.759 0.676 1.00 0.00 H new ATOM 0 HD2 PRO A 12 19.017 1.288 -1.782 1.00 0.00 H new ATOM 0 HD3 PRO A 12 18.770 2.925 -1.207 1.00 0.00 H new ATOM 192 N THR A 13 21.764 -0.169 0.719 1.00 0.00 N ATOM 193 CA THR A 13 22.632 -1.310 1.016 1.00 0.00 C ATOM 194 C THR A 13 23.846 -1.393 0.081 1.00 0.00 C ATOM 195 O THR A 13 24.834 -2.049 0.410 1.00 0.00 O ATOM 196 CB THR A 13 21.831 -2.610 0.909 1.00 0.00 C ATOM 197 OG1 THR A 13 21.358 -2.764 -0.422 1.00 0.00 O ATOM 198 CG2 THR A 13 20.645 -2.570 1.874 1.00 0.00 C ATOM 0 H THR A 13 20.804 -0.415 0.479 1.00 0.00 H new ATOM 0 HA THR A 13 23.006 -1.167 2.030 1.00 0.00 H new ATOM 0 HB THR A 13 22.473 -3.452 1.168 1.00 0.00 H new ATOM 0 HG1 THR A 13 20.846 -3.597 -0.493 1.00 0.00 H new ATOM 0 HG21 THR A 13 20.079 -3.498 1.793 1.00 0.00 H new ATOM 0 HG22 THR A 13 21.010 -2.455 2.895 1.00 0.00 H new ATOM 0 HG23 THR A 13 20.000 -1.728 1.623 1.00 0.00 H new ATOM 206 N SER A 14 23.814 -0.687 -1.046 1.00 0.00 N ATOM 207 CA SER A 14 24.865 -0.817 -2.051 1.00 0.00 C ATOM 208 C SER A 14 26.069 0.012 -1.632 1.00 0.00 C ATOM 209 O SER A 14 27.203 -0.464 -1.619 1.00 0.00 O ATOM 210 CB SER A 14 24.356 -0.341 -3.411 1.00 0.00 C ATOM 211 OG SER A 14 23.266 -1.160 -3.813 1.00 0.00 O ATOM 0 H SER A 14 23.077 -0.023 -1.285 1.00 0.00 H new ATOM 0 HA SER A 14 25.154 -1.865 -2.133 1.00 0.00 H new ATOM 0 HB2 SER A 14 24.041 0.701 -3.351 1.00 0.00 H new ATOM 0 HB3 SER A 14 25.156 -0.390 -4.150 1.00 0.00 H new ATOM 0 HG SER A 14 23.413 -1.473 -4.730 1.00 0.00 H new ATOM 217 N ILE A 15 25.799 1.250 -1.245 1.00 0.00 N ATOM 218 CA ILE A 15 26.841 2.107 -0.695 1.00 0.00 C ATOM 219 C ILE A 15 27.302 1.578 0.665 1.00 0.00 C ATOM 220 O ILE A 15 28.473 1.719 1.017 1.00 0.00 O ATOM 221 CB ILE A 15 26.348 3.555 -0.584 1.00 0.00 C ATOM 222 CG1 ILE A 15 25.152 3.643 0.372 1.00 0.00 C ATOM 223 CG2 ILE A 15 25.931 4.043 -1.973 1.00 0.00 C ATOM 224 CD1 ILE A 15 24.822 5.110 0.674 1.00 0.00 C ATOM 0 H ILE A 15 24.876 1.681 -1.300 1.00 0.00 H new ATOM 0 HA ILE A 15 27.695 2.095 -1.372 1.00 0.00 H new ATOM 0 HB ILE A 15 27.151 4.179 -0.192 1.00 0.00 H new ATOM 0 HG12 ILE A 15 24.286 3.152 -0.071 1.00 0.00 H new ATOM 0 HG13 ILE A 15 25.378 3.115 1.299 1.00 0.00 H new ATOM 0 HG21 ILE A 15 25.578 5.072 -1.906 1.00 0.00 H new ATOM 0 HG22 ILE A 15 26.786 3.995 -2.647 1.00 0.00 H new ATOM 0 HG23 ILE A 15 25.131 3.410 -2.356 1.00 0.00 H new ATOM 0 HD11 ILE A 15 23.971 5.159 1.354 1.00 0.00 H new ATOM 0 HD12 ILE A 15 25.685 5.589 1.137 1.00 0.00 H new ATOM 0 HD13 ILE A 15 24.575 5.626 -0.254 1.00 0.00 H new ATOM 236 N LEU A 16 26.400 0.938 1.411 1.00 0.00 N ATOM 237 CA LEU A 16 26.785 0.305 2.667 1.00 0.00 C ATOM 238 C LEU A 16 27.798 -0.808 2.403 1.00 0.00 C ATOM 239 O LEU A 16 28.789 -0.945 3.118 1.00 0.00 O ATOM 240 CB LEU A 16 25.550 -0.275 3.362 1.00 0.00 C ATOM 241 CG LEU A 16 25.941 -0.805 4.744 1.00 0.00 C ATOM 242 CD1 LEU A 16 26.219 0.372 5.682 1.00 0.00 C ATOM 243 CD2 LEU A 16 24.792 -1.643 5.311 1.00 0.00 C ATOM 0 H LEU A 16 25.413 0.846 1.170 1.00 0.00 H new ATOM 0 HA LEU A 16 27.239 1.055 3.314 1.00 0.00 H new ATOM 0 HB2 LEU A 16 24.781 0.492 3.459 1.00 0.00 H new ATOM 0 HB3 LEU A 16 25.125 -1.078 2.760 1.00 0.00 H new ATOM 0 HG LEU A 16 26.836 -1.421 4.657 1.00 0.00 H new ATOM 0 HD11 LEU A 16 26.497 -0.005 6.666 1.00 0.00 H new ATOM 0 HD12 LEU A 16 27.034 0.973 5.280 1.00 0.00 H new ATOM 0 HD13 LEU A 16 25.323 0.987 5.769 1.00 0.00 H new ATOM 0 HD21 LEU A 16 25.069 -2.021 6.295 1.00 0.00 H new ATOM 0 HD22 LEU A 16 23.899 -1.024 5.398 1.00 0.00 H new ATOM 0 HD23 LEU A 16 24.589 -2.481 4.644 1.00 0.00 H new ATOM 255 N LEU A 17 27.566 -1.576 1.343 1.00 0.00 N ATOM 256 CA LEU A 17 28.427 -2.713 1.035 1.00 0.00 C ATOM 257 C LEU A 17 29.831 -2.234 0.682 1.00 0.00 C ATOM 258 O LEU A 17 30.827 -2.777 1.159 1.00 0.00 O ATOM 259 CB LEU A 17 27.842 -3.506 -0.136 1.00 0.00 C ATOM 260 CG LEU A 17 28.667 -4.775 -0.363 1.00 0.00 C ATOM 261 CD1 LEU A 17 28.403 -5.764 0.772 1.00 0.00 C ATOM 262 CD2 LEU A 17 28.263 -5.410 -1.696 1.00 0.00 C ATOM 0 H LEU A 17 26.797 -1.434 0.688 1.00 0.00 H new ATOM 0 HA LEU A 17 28.485 -3.356 1.913 1.00 0.00 H new ATOM 0 HB2 LEU A 17 26.804 -3.768 0.072 1.00 0.00 H new ATOM 0 HB3 LEU A 17 27.842 -2.894 -1.038 1.00 0.00 H new ATOM 0 HG LEU A 17 29.727 -4.522 -0.385 1.00 0.00 H new ATOM 0 HD11 LEU A 17 28.990 -6.668 0.611 1.00 0.00 H new ATOM 0 HD12 LEU A 17 28.687 -5.312 1.722 1.00 0.00 H new ATOM 0 HD13 LEU A 17 27.343 -6.019 0.794 1.00 0.00 H new ATOM 0 HD21 LEU A 17 28.849 -6.314 -1.861 1.00 0.00 H new ATOM 0 HD22 LEU A 17 27.203 -5.664 -1.672 1.00 0.00 H new ATOM 0 HD23 LEU A 17 28.449 -4.705 -2.506 1.00 0.00 H new ATOM 274 N LEU A 18 29.897 -1.196 -0.140 1.00 0.00 N ATOM 275 CA LEU A 18 31.178 -0.628 -0.536 1.00 0.00 C ATOM 276 C LEU A 18 31.922 -0.108 0.689 1.00 0.00 C ATOM 277 O LEU A 18 33.124 -0.326 0.834 1.00 0.00 O ATOM 278 CB LEU A 18 30.959 0.515 -1.531 1.00 0.00 C ATOM 279 CG LEU A 18 32.310 1.013 -2.048 1.00 0.00 C ATOM 280 CD1 LEU A 18 32.919 -0.036 -2.981 1.00 0.00 C ATOM 281 CD2 LEU A 18 32.107 2.321 -2.818 1.00 0.00 C ATOM 0 H LEU A 18 29.083 -0.732 -0.544 1.00 0.00 H new ATOM 0 HA LEU A 18 31.775 -1.407 -1.011 1.00 0.00 H new ATOM 0 HB2 LEU A 18 30.344 0.173 -2.363 1.00 0.00 H new ATOM 0 HB3 LEU A 18 30.419 1.331 -1.050 1.00 0.00 H new ATOM 0 HG LEU A 18 32.981 1.183 -1.206 1.00 0.00 H new ATOM 0 HD11 LEU A 18 33.881 0.319 -3.349 1.00 0.00 H new ATOM 0 HD12 LEU A 18 33.061 -0.969 -2.436 1.00 0.00 H new ATOM 0 HD13 LEU A 18 32.249 -0.206 -3.824 1.00 0.00 H new ATOM 0 HD21 LEU A 18 33.068 2.678 -3.188 1.00 0.00 H new ATOM 0 HD22 LEU A 18 31.436 2.147 -3.659 1.00 0.00 H new ATOM 0 HD23 LEU A 18 31.672 3.069 -2.156 1.00 0.00 H new ATOM 293 N LEU A 19 31.193 0.550 1.584 1.00 0.00 N ATOM 294 CA LEU A 19 31.795 1.075 2.803 1.00 0.00 C ATOM 295 C LEU A 19 32.425 -0.052 3.616 1.00 0.00 C ATOM 296 O LEU A 19 33.523 0.095 4.152 1.00 0.00 O ATOM 297 CB LEU A 19 30.730 1.783 3.644 1.00 0.00 C ATOM 298 CG LEU A 19 31.384 2.453 4.854 1.00 0.00 C ATOM 299 CD1 LEU A 19 32.184 3.673 4.393 1.00 0.00 C ATOM 300 CD2 LEU A 19 30.297 2.899 5.835 1.00 0.00 C ATOM 0 H LEU A 19 30.194 0.731 1.490 1.00 0.00 H new ATOM 0 HA LEU A 19 32.573 1.787 2.528 1.00 0.00 H new ATOM 0 HB2 LEU A 19 30.213 2.528 3.040 1.00 0.00 H new ATOM 0 HB3 LEU A 19 29.980 1.065 3.976 1.00 0.00 H new ATOM 0 HG LEU A 19 32.052 1.745 5.345 1.00 0.00 H new ATOM 0 HD11 LEU A 19 32.650 4.150 5.255 1.00 0.00 H new ATOM 0 HD12 LEU A 19 32.957 3.358 3.692 1.00 0.00 H new ATOM 0 HD13 LEU A 19 31.517 4.382 3.903 1.00 0.00 H new ATOM 0 HD21 LEU A 19 30.760 3.377 6.698 1.00 0.00 H new ATOM 0 HD22 LEU A 19 29.631 3.607 5.342 1.00 0.00 H new ATOM 0 HD23 LEU A 19 29.725 2.031 6.164 1.00 0.00 H new ATOM 312 N ALA A 20 31.745 -1.194 3.670 1.00 0.00 N ATOM 313 CA ALA A 20 32.214 -2.302 4.495 1.00 0.00 C ATOM 314 C ALA A 20 33.543 -2.837 3.976 1.00 0.00 C ATOM 315 O ALA A 20 34.535 -2.885 4.705 1.00 0.00 O ATOM 316 CB ALA A 20 31.176 -3.427 4.498 1.00 0.00 C ATOM 0 H ALA A 20 30.880 -1.375 3.160 1.00 0.00 H new ATOM 0 HA ALA A 20 32.357 -1.935 5.511 1.00 0.00 H new ATOM 0 HB1 ALA A 20 31.534 -4.250 5.116 1.00 0.00 H new ATOM 0 HB2 ALA A 20 30.235 -3.053 4.901 1.00 0.00 H new ATOM 0 HB3 ALA A 20 31.019 -3.780 3.479 1.00 0.00 H new ATOM 322 N CYS A 21 33.575 -3.184 2.695 1.00 0.00 N ATOM 323 CA CYS A 21 34.751 -3.832 2.128 1.00 0.00 C ATOM 324 C CYS A 21 35.961 -2.906 2.172 1.00 0.00 C ATOM 325 O CYS A 21 37.025 -3.288 2.661 1.00 0.00 O ATOM 326 CB CYS A 21 34.480 -4.269 0.685 1.00 0.00 C ATOM 327 SG CYS A 21 33.872 -2.866 -0.281 1.00 0.00 S ATOM 0 H CYS A 21 32.811 -3.030 2.037 1.00 0.00 H new ATOM 0 HA CYS A 21 34.969 -4.714 2.731 1.00 0.00 H new ATOM 0 HB2 CYS A 21 35.393 -4.661 0.237 1.00 0.00 H new ATOM 0 HB3 CYS A 21 33.747 -5.075 0.672 1.00 0.00 H new ATOM 0 HG CYS A 21 33.403 -1.957 0.522 1.00 0.00 H new ATOM 333 N ILE A 22 35.787 -1.672 1.711 1.00 0.00 N ATOM 334 CA ILE A 22 36.914 -0.752 1.608 1.00 0.00 C ATOM 335 C ILE A 22 37.512 -0.475 2.983 1.00 0.00 C ATOM 336 O ILE A 22 38.732 -0.478 3.141 1.00 0.00 O ATOM 337 CB ILE A 22 36.487 0.555 0.929 1.00 0.00 C ATOM 338 CG1 ILE A 22 35.373 1.248 1.739 1.00 0.00 C ATOM 339 CG2 ILE A 22 35.987 0.232 -0.483 1.00 0.00 C ATOM 340 CD1 ILE A 22 35.971 2.282 2.702 1.00 0.00 C ATOM 0 H ILE A 22 34.891 -1.290 1.407 1.00 0.00 H new ATOM 0 HA ILE A 22 37.681 -1.221 0.992 1.00 0.00 H new ATOM 0 HB ILE A 22 37.339 1.233 0.877 1.00 0.00 H new ATOM 0 HG12 ILE A 22 34.673 1.736 1.061 1.00 0.00 H new ATOM 0 HG13 ILE A 22 34.807 0.504 2.300 1.00 0.00 H new ATOM 0 HG21 ILE A 22 35.679 1.152 -0.979 1.00 0.00 H new ATOM 0 HG22 ILE A 22 36.788 -0.238 -1.054 1.00 0.00 H new ATOM 0 HG23 ILE A 22 35.138 -0.448 -0.421 1.00 0.00 H new ATOM 0 HD11 ILE A 22 35.170 2.761 3.265 1.00 0.00 H new ATOM 0 HD12 ILE A 22 36.653 1.785 3.392 1.00 0.00 H new ATOM 0 HD13 ILE A 22 36.516 3.036 2.134 1.00 0.00 H new ATOM 352 N PHE A 23 36.660 -0.293 3.990 1.00 0.00 N ATOM 353 CA PHE A 23 37.144 0.021 5.328 1.00 0.00 C ATOM 354 C PHE A 23 38.061 -1.087 5.829 1.00 0.00 C ATOM 355 O PHE A 23 39.178 -0.832 6.276 1.00 0.00 O ATOM 356 CB PHE A 23 35.964 0.186 6.288 1.00 0.00 C ATOM 357 CG PHE A 23 36.373 0.624 7.674 1.00 0.00 C ATOM 358 CD1 PHE A 23 36.673 -0.335 8.650 1.00 0.00 C ATOM 359 CD2 PHE A 23 36.457 1.986 7.983 1.00 0.00 C ATOM 360 CE1 PHE A 23 37.053 0.070 9.935 1.00 0.00 C ATOM 361 CE2 PHE A 23 36.837 2.391 9.268 1.00 0.00 C ATOM 362 CZ PHE A 23 37.135 1.433 10.245 1.00 0.00 C ATOM 0 H PHE A 23 35.646 -0.357 3.905 1.00 0.00 H new ATOM 0 HA PHE A 23 37.705 0.955 5.285 1.00 0.00 H new ATOM 0 HB2 PHE A 23 35.269 0.917 5.875 1.00 0.00 H new ATOM 0 HB3 PHE A 23 35.427 -0.760 6.358 1.00 0.00 H new ATOM 0 HD1 PHE A 23 36.611 -1.386 8.411 1.00 0.00 H new ATOM 0 HD2 PHE A 23 36.229 2.725 7.230 1.00 0.00 H new ATOM 0 HE1 PHE A 23 37.283 -0.669 10.688 1.00 0.00 H new ATOM 0 HE2 PHE A 23 36.900 3.443 9.506 1.00 0.00 H new ATOM 0 HZ PHE A 23 37.428 1.745 11.237 1.00 0.00 H new ATOM 372 N LEU A 24 37.603 -2.326 5.697 1.00 0.00 N ATOM 373 CA LEU A 24 38.359 -3.460 6.218 1.00 0.00 C ATOM 374 C LEU A 24 39.751 -3.508 5.598 1.00 0.00 C ATOM 375 O LEU A 24 40.746 -3.700 6.297 1.00 0.00 O ATOM 376 CB LEU A 24 37.618 -4.765 5.919 1.00 0.00 C ATOM 377 CG LEU A 24 36.269 -4.769 6.641 1.00 0.00 C ATOM 378 CD1 LEU A 24 35.446 -5.974 6.179 1.00 0.00 C ATOM 379 CD2 LEU A 24 36.499 -4.865 8.151 1.00 0.00 C ATOM 0 H LEU A 24 36.724 -2.570 5.240 1.00 0.00 H new ATOM 0 HA LEU A 24 38.459 -3.340 7.297 1.00 0.00 H new ATOM 0 HB2 LEU A 24 37.467 -4.871 4.845 1.00 0.00 H new ATOM 0 HB3 LEU A 24 38.217 -5.617 6.242 1.00 0.00 H new ATOM 0 HG LEU A 24 35.732 -3.849 6.410 1.00 0.00 H new ATOM 0 HD11 LEU A 24 34.485 -5.977 6.693 1.00 0.00 H new ATOM 0 HD12 LEU A 24 35.282 -5.912 5.103 1.00 0.00 H new ATOM 0 HD13 LEU A 24 35.984 -6.893 6.411 1.00 0.00 H new ATOM 0 HD21 LEU A 24 35.538 -4.868 8.666 1.00 0.00 H new ATOM 0 HD22 LEU A 24 37.036 -5.786 8.379 1.00 0.00 H new ATOM 0 HD23 LEU A 24 37.087 -4.010 8.485 1.00 0.00 H new ATOM 391 N ILE A 25 39.820 -3.290 4.291 1.00 0.00 N ATOM 392 CA ILE A 25 41.094 -3.383 3.584 1.00 0.00 C ATOM 393 C ILE A 25 42.082 -2.341 4.110 1.00 0.00 C ATOM 394 O ILE A 25 43.228 -2.664 4.418 1.00 0.00 O ATOM 395 CB ILE A 25 40.871 -3.200 2.076 1.00 0.00 C ATOM 396 CG1 ILE A 25 39.907 -4.279 1.576 1.00 0.00 C ATOM 397 CG2 ILE A 25 42.196 -3.337 1.317 1.00 0.00 C ATOM 398 CD1 ILE A 25 39.476 -3.959 0.144 1.00 0.00 C ATOM 0 H ILE A 25 39.021 -3.051 3.704 1.00 0.00 H new ATOM 0 HA ILE A 25 41.519 -4.371 3.760 1.00 0.00 H new ATOM 0 HB ILE A 25 40.458 -2.207 1.901 1.00 0.00 H new ATOM 0 HG12 ILE A 25 40.389 -5.256 1.612 1.00 0.00 H new ATOM 0 HG13 ILE A 25 39.034 -4.330 2.226 1.00 0.00 H new ATOM 0 HG21 ILE A 25 42.019 -3.204 0.250 1.00 0.00 H new ATOM 0 HG22 ILE A 25 42.895 -2.577 1.666 1.00 0.00 H new ATOM 0 HG23 ILE A 25 42.617 -4.327 1.495 1.00 0.00 H new ATOM 0 HD11 ILE A 25 38.790 -4.728 -0.210 1.00 0.00 H new ATOM 0 HD12 ILE A 25 38.977 -2.990 0.122 1.00 0.00 H new ATOM 0 HD13 ILE A 25 40.353 -3.930 -0.502 1.00 0.00 H new ATOM 410 N LYS A 26 41.627 -1.100 4.236 1.00 0.00 N ATOM 411 CA LYS A 26 42.518 -0.010 4.622 1.00 0.00 C ATOM 412 C LYS A 26 43.153 -0.262 5.986 1.00 0.00 C ATOM 413 O LYS A 26 44.338 0.005 6.182 1.00 0.00 O ATOM 414 CB LYS A 26 41.750 1.313 4.652 1.00 0.00 C ATOM 415 CG LYS A 26 41.273 1.661 3.240 1.00 0.00 C ATOM 416 CD LYS A 26 40.706 3.082 3.225 1.00 0.00 C ATOM 417 CE LYS A 26 39.439 3.137 4.080 1.00 0.00 C ATOM 418 NZ LYS A 26 38.617 4.313 3.677 1.00 0.00 N ATOM 0 H LYS A 26 40.658 -0.824 4.079 1.00 0.00 H new ATOM 0 HA LYS A 26 43.314 0.044 3.879 1.00 0.00 H new ATOM 0 HB2 LYS A 26 40.897 1.235 5.326 1.00 0.00 H new ATOM 0 HB3 LYS A 26 42.389 2.108 5.037 1.00 0.00 H new ATOM 0 HG2 LYS A 26 42.101 1.582 2.536 1.00 0.00 H new ATOM 0 HG3 LYS A 26 40.511 0.951 2.917 1.00 0.00 H new ATOM 0 HD2 LYS A 26 41.446 3.784 3.608 1.00 0.00 H new ATOM 0 HD3 LYS A 26 40.480 3.384 2.202 1.00 0.00 H new ATOM 0 HE2 LYS A 26 38.864 2.219 3.957 1.00 0.00 H new ATOM 0 HE3 LYS A 26 39.703 3.209 5.135 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 37.756 4.350 4.259 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 39.167 5.185 3.816 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 38.354 4.226 2.674 1.00 0.00 H new ATOM 432 N ILE A 27 42.362 -0.776 6.923 1.00 0.00 N ATOM 433 CA ILE A 27 42.867 -1.028 8.271 1.00 0.00 C ATOM 434 C ILE A 27 43.901 -2.155 8.277 1.00 0.00 C ATOM 435 O ILE A 27 44.969 -2.021 8.875 1.00 0.00 O ATOM 436 CB ILE A 27 41.705 -1.367 9.216 1.00 0.00 C ATOM 437 CG1 ILE A 27 40.654 -0.245 9.196 1.00 0.00 C ATOM 438 CG2 ILE A 27 42.218 -1.548 10.650 1.00 0.00 C ATOM 439 CD1 ILE A 27 41.253 1.114 9.590 1.00 0.00 C ATOM 0 H ILE A 27 41.383 -1.023 6.779 1.00 0.00 H new ATOM 0 HA ILE A 27 43.359 -0.121 8.621 1.00 0.00 H new ATOM 0 HB ILE A 27 41.250 -2.296 8.874 1.00 0.00 H new ATOM 0 HG12 ILE A 27 40.219 -0.174 8.199 1.00 0.00 H new ATOM 0 HG13 ILE A 27 39.843 -0.496 9.880 1.00 0.00 H new ATOM 0 HG21 ILE A 27 41.383 -1.788 11.308 1.00 0.00 H new ATOM 0 HG22 ILE A 27 42.945 -2.359 10.677 1.00 0.00 H new ATOM 0 HG23 ILE A 27 42.691 -0.625 10.986 1.00 0.00 H new ATOM 0 HD11 ILE A 27 40.475 1.877 9.562 1.00 0.00 H new ATOM 0 HD12 ILE A 27 41.664 1.052 10.598 1.00 0.00 H new ATOM 0 HD13 ILE A 27 42.046 1.379 8.890 1.00 0.00 H new ATOM 451 N LEU A 28 43.583 -3.263 7.616 1.00 0.00 N ATOM 452 CA LEU A 28 44.455 -4.434 7.644 1.00 0.00 C ATOM 453 C LEU A 28 45.819 -4.135 7.030 1.00 0.00 C ATOM 454 O LEU A 28 46.847 -4.575 7.546 1.00 0.00 O ATOM 455 CB LEU A 28 43.797 -5.589 6.885 1.00 0.00 C ATOM 456 CG LEU A 28 42.491 -5.986 7.578 1.00 0.00 C ATOM 457 CD1 LEU A 28 41.739 -6.995 6.709 1.00 0.00 C ATOM 458 CD2 LEU A 28 42.806 -6.626 8.932 1.00 0.00 C ATOM 0 H LEU A 28 42.736 -3.376 7.059 1.00 0.00 H new ATOM 0 HA LEU A 28 44.606 -4.711 8.687 1.00 0.00 H new ATOM 0 HB2 LEU A 28 43.598 -5.293 5.855 1.00 0.00 H new ATOM 0 HB3 LEU A 28 44.473 -6.443 6.846 1.00 0.00 H new ATOM 0 HG LEU A 28 41.876 -5.098 7.726 1.00 0.00 H new ATOM 0 HD11 LEU A 28 40.809 -7.278 7.202 1.00 0.00 H new ATOM 0 HD12 LEU A 28 41.515 -6.546 5.741 1.00 0.00 H new ATOM 0 HD13 LEU A 28 42.357 -7.881 6.563 1.00 0.00 H new ATOM 0 HD21 LEU A 28 41.876 -6.909 9.426 1.00 0.00 H new ATOM 0 HD22 LEU A 28 43.421 -7.513 8.781 1.00 0.00 H new ATOM 0 HD23 LEU A 28 43.345 -5.912 9.555 1.00 0.00 H new ATOM 470 N ALA A 29 45.827 -3.391 5.929 1.00 0.00 N ATOM 471 CA ALA A 29 47.075 -3.100 5.230 1.00 0.00 C ATOM 472 C ALA A 29 47.974 -2.186 6.057 1.00 0.00 C ATOM 473 O ALA A 29 49.129 -2.517 6.323 1.00 0.00 O ATOM 474 CB ALA A 29 46.773 -2.436 3.885 1.00 0.00 C ATOM 0 H ALA A 29 44.994 -2.982 5.505 1.00 0.00 H new ATOM 0 HA ALA A 29 47.598 -4.043 5.070 1.00 0.00 H new ATOM 0 HB1 ALA A 29 47.708 -2.221 3.367 1.00 0.00 H new ATOM 0 HB2 ALA A 29 46.167 -3.107 3.276 1.00 0.00 H new ATOM 0 HB3 ALA A 29 46.229 -1.507 4.052 1.00 0.00 H new ATOM 480 N ALA A 30 47.437 -1.037 6.465 1.00 0.00 N ATOM 481 CA ALA A 30 48.189 -0.070 7.269 1.00 0.00 C ATOM 482 C ALA A 30 47.382 1.215 7.431 1.00 0.00 C ATOM 483 O ALA A 30 47.548 2.168 6.666 1.00 0.00 O ATOM 484 CB ALA A 30 49.538 0.266 6.620 1.00 0.00 C ATOM 0 H ALA A 30 46.481 -0.751 6.252 1.00 0.00 H new ATOM 0 HA ALA A 30 48.372 -0.522 8.244 1.00 0.00 H new ATOM 0 HB1 ALA A 30 50.071 0.986 7.241 1.00 0.00 H new ATOM 0 HB2 ALA A 30 50.133 -0.643 6.526 1.00 0.00 H new ATOM 0 HB3 ALA A 30 49.370 0.694 5.632 1.00 0.00 H new ATOM 490 N SER A 31 46.524 1.251 8.444 1.00 0.00 N ATOM 491 CA SER A 31 45.659 2.409 8.654 1.00 0.00 C ATOM 492 C SER A 31 46.478 3.691 8.784 1.00 0.00 C ATOM 493 O SER A 31 46.092 4.737 8.264 1.00 0.00 O ATOM 494 CB SER A 31 44.825 2.211 9.921 1.00 0.00 C ATOM 495 OG SER A 31 45.682 2.258 11.054 1.00 0.00 O ATOM 0 H SER A 31 46.408 0.502 9.126 1.00 0.00 H new ATOM 0 HA SER A 31 45.003 2.502 7.789 1.00 0.00 H new ATOM 0 HB2 SER A 31 44.062 2.986 9.994 1.00 0.00 H new ATOM 0 HB3 SER A 31 44.304 1.254 9.883 1.00 0.00 H new ATOM 0 HG SER A 31 45.153 2.133 11.870 1.00 0.00 H new ATOM 501 N ALA A 32 47.633 3.598 9.437 1.00 0.00 N ATOM 502 CA ALA A 32 48.455 4.778 9.678 1.00 0.00 C ATOM 503 C ALA A 32 48.938 5.393 8.367 1.00 0.00 C ATOM 504 O ALA A 32 48.654 6.554 8.075 1.00 0.00 O ATOM 505 CB ALA A 32 49.663 4.402 10.539 1.00 0.00 C ATOM 0 H ALA A 32 48.017 2.728 9.805 1.00 0.00 H new ATOM 0 HA ALA A 32 47.843 5.514 10.199 1.00 0.00 H new ATOM 0 HB1 ALA A 32 50.274 5.287 10.716 1.00 0.00 H new ATOM 0 HB2 ALA A 32 49.319 4.002 11.493 1.00 0.00 H new ATOM 0 HB3 ALA A 32 50.258 3.649 10.022 1.00 0.00 H new ATOM 511 N LEU A 33 49.645 4.603 7.566 1.00 0.00 N ATOM 512 CA LEU A 33 50.233 5.118 6.334 1.00 0.00 C ATOM 513 C LEU A 33 49.161 5.662 5.392 1.00 0.00 C ATOM 514 O LEU A 33 49.371 6.672 4.720 1.00 0.00 O ATOM 515 CB LEU A 33 51.014 4.007 5.626 1.00 0.00 C ATOM 516 CG LEU A 33 52.098 3.454 6.556 1.00 0.00 C ATOM 517 CD1 LEU A 33 52.798 2.276 5.879 1.00 0.00 C ATOM 518 CD2 LEU A 33 53.130 4.546 6.851 1.00 0.00 C ATOM 0 H LEU A 33 49.824 3.615 7.744 1.00 0.00 H new ATOM 0 HA LEU A 33 50.905 5.934 6.599 1.00 0.00 H new ATOM 0 HB2 LEU A 33 50.336 3.207 5.329 1.00 0.00 H new ATOM 0 HB3 LEU A 33 51.469 4.395 4.714 1.00 0.00 H new ATOM 0 HG LEU A 33 51.637 3.124 7.487 1.00 0.00 H new ATOM 0 HD11 LEU A 33 53.570 1.882 6.541 1.00 0.00 H new ATOM 0 HD12 LEU A 33 52.069 1.494 5.665 1.00 0.00 H new ATOM 0 HD13 LEU A 33 53.255 2.611 4.948 1.00 0.00 H new ATOM 0 HD21 LEU A 33 53.900 4.150 7.513 1.00 0.00 H new ATOM 0 HD22 LEU A 33 53.588 4.876 5.918 1.00 0.00 H new ATOM 0 HD23 LEU A 33 52.638 5.391 7.332 1.00 0.00 H new ATOM 530 N TRP A 34 48.016 4.991 5.347 1.00 0.00 N ATOM 531 CA TRP A 34 46.948 5.383 4.435 1.00 0.00 C ATOM 532 C TRP A 34 46.396 6.761 4.790 1.00 0.00 C ATOM 533 O TRP A 34 46.231 7.617 3.920 1.00 0.00 O ATOM 534 CB TRP A 34 45.823 4.348 4.489 1.00 0.00 C ATOM 535 CG TRP A 34 44.892 4.416 3.321 1.00 0.00 C ATOM 536 CD1 TRP A 34 43.700 5.055 3.311 1.00 0.00 C ATOM 537 CD2 TRP A 34 45.053 3.830 1.996 1.00 0.00 C ATOM 538 NE1 TRP A 34 43.119 4.900 2.067 1.00 0.00 N ATOM 539 CE2 TRP A 34 43.914 4.154 1.219 1.00 0.00 C ATOM 540 CE3 TRP A 34 46.065 3.059 1.398 1.00 0.00 C ATOM 541 CZ2 TRP A 34 43.785 3.726 -0.104 1.00 0.00 C ATOM 542 CZ3 TRP A 34 45.939 2.628 0.069 1.00 0.00 C ATOM 543 CH2 TRP A 34 44.804 2.960 -0.681 1.00 0.00 C ATOM 0 H TRP A 34 47.804 4.179 5.927 1.00 0.00 H new ATOM 0 HA TRP A 34 47.360 5.431 3.427 1.00 0.00 H new ATOM 0 HB2 TRP A 34 46.260 3.351 4.537 1.00 0.00 H new ATOM 0 HB3 TRP A 34 45.253 4.491 5.407 1.00 0.00 H new ATOM 0 HD1 TRP A 34 43.272 5.598 4.141 1.00 0.00 H new ATOM 0 HE1 TRP A 34 42.213 5.289 1.807 1.00 0.00 H new ATOM 0 HE3 TRP A 34 46.946 2.797 1.966 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 42.906 3.984 -0.677 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 46.723 2.036 -0.379 1.00 0.00 H new ATOM 0 HH2 TRP A 34 44.715 2.625 -1.704 1.00 0.00 H new ATOM 554 N ALA A 35 46.112 6.970 6.072 1.00 0.00 N ATOM 555 CA ALA A 35 45.530 8.230 6.524 1.00 0.00 C ATOM 556 C ALA A 35 46.492 9.397 6.309 1.00 0.00 C ATOM 557 O ALA A 35 46.078 10.488 5.917 1.00 0.00 O ATOM 558 CB ALA A 35 45.171 8.136 8.007 1.00 0.00 C ATOM 0 H ALA A 35 46.274 6.288 6.813 1.00 0.00 H new ATOM 0 HA ALA A 35 44.631 8.412 5.935 1.00 0.00 H new ATOM 0 HB1 ALA A 35 44.737 9.080 8.337 1.00 0.00 H new ATOM 0 HB2 ALA A 35 44.449 7.333 8.156 1.00 0.00 H new ATOM 0 HB3 ALA A 35 46.070 7.928 8.587 1.00 0.00 H new ATOM 564 N ALA A 36 47.773 9.163 6.568 1.00 0.00 N ATOM 565 CA ALA A 36 48.775 10.216 6.429 1.00 0.00 C ATOM 566 C ALA A 36 48.827 10.747 4.998 1.00 0.00 C ATOM 567 O ALA A 36 49.029 11.941 4.781 1.00 0.00 O ATOM 568 CB ALA A 36 50.152 9.677 6.822 1.00 0.00 C ATOM 0 H ALA A 36 48.142 8.262 6.873 1.00 0.00 H new ATOM 0 HA ALA A 36 48.495 11.036 7.090 1.00 0.00 H new ATOM 0 HB1 ALA A 36 50.896 10.467 6.716 1.00 0.00 H new ATOM 0 HB2 ALA A 36 50.128 9.337 7.857 1.00 0.00 H new ATOM 0 HB3 ALA A 36 50.415 8.842 6.172 1.00 0.00 H new ATOM 574 N ALA A 37 48.643 9.858 4.027 1.00 0.00 N ATOM 575 CA ALA A 37 48.691 10.257 2.625 1.00 0.00 C ATOM 576 C ALA A 37 47.587 11.263 2.308 1.00 0.00 C ATOM 577 O ALA A 37 47.803 12.224 1.570 1.00 0.00 O ATOM 578 CB ALA A 37 48.535 9.028 1.727 1.00 0.00 C ATOM 0 H ALA A 37 48.461 8.866 4.182 1.00 0.00 H new ATOM 0 HA ALA A 37 49.656 10.727 2.437 1.00 0.00 H new ATOM 0 HB1 ALA A 37 48.572 9.334 0.682 1.00 0.00 H new ATOM 0 HB2 ALA A 37 49.344 8.325 1.928 1.00 0.00 H new ATOM 0 HB3 ALA A 37 47.578 8.548 1.931 1.00 0.00 H new ATOM 584 N TRP A 38 46.404 11.035 2.870 1.00 0.00 N ATOM 585 CA TRP A 38 45.271 11.928 2.639 1.00 0.00 C ATOM 586 C TRP A 38 45.561 13.343 3.133 1.00 0.00 C ATOM 587 O TRP A 38 45.117 14.319 2.528 1.00 0.00 O ATOM 588 CB TRP A 38 44.028 11.389 3.348 1.00 0.00 C ATOM 589 CG TRP A 38 43.433 10.190 2.680 1.00 0.00 C ATOM 590 CD1 TRP A 38 43.468 8.931 3.170 1.00 0.00 C ATOM 591 CD2 TRP A 38 42.718 10.117 1.412 1.00 0.00 C ATOM 592 NE1 TRP A 38 42.818 8.088 2.286 1.00 0.00 N ATOM 593 CE2 TRP A 38 42.338 8.771 1.186 1.00 0.00 C ATOM 594 CE3 TRP A 38 42.364 11.076 0.446 1.00 0.00 C ATOM 595 CZ2 TRP A 38 41.632 8.393 0.042 1.00 0.00 C ATOM 596 CZ3 TRP A 38 41.656 10.698 -0.704 1.00 0.00 C ATOM 597 CH2 TRP A 38 41.290 9.361 -0.907 1.00 0.00 C ATOM 0 H TRP A 38 46.204 10.246 3.485 1.00 0.00 H new ATOM 0 HA TRP A 38 45.097 11.970 1.564 1.00 0.00 H new ATOM 0 HB2 TRP A 38 44.288 11.131 4.375 1.00 0.00 H new ATOM 0 HB3 TRP A 38 43.277 12.178 3.398 1.00 0.00 H new ATOM 0 HD1 TRP A 38 43.928 8.632 4.100 1.00 0.00 H new ATOM 0 HE1 TRP A 38 42.707 7.084 2.429 1.00 0.00 H new ATOM 0 HE3 TRP A 38 42.639 12.110 0.591 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 41.352 7.361 -0.109 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 41.391 11.444 -1.439 1.00 0.00 H new ATOM 0 HH2 TRP A 38 40.744 9.079 -1.795 1.00 0.00 H new ATOM 608 N HIS A 39 46.306 13.455 4.230 1.00 0.00 N ATOM 609 CA HIS A 39 46.578 14.759 4.828 1.00 0.00 C ATOM 610 C HIS A 39 47.973 15.251 4.456 1.00 0.00 C ATOM 611 O HIS A 39 48.931 14.479 4.430 1.00 0.00 O ATOM 612 CB HIS A 39 46.460 14.667 6.350 1.00 0.00 C ATOM 613 CG HIS A 39 45.086 14.278 6.821 1.00 0.00 C ATOM 614 ND1 HIS A 39 43.993 15.119 6.689 1.00 0.00 N ATOM 615 CD2 HIS A 39 44.612 13.140 7.429 1.00 0.00 C ATOM 616 CE1 HIS A 39 42.927 14.483 7.205 1.00 0.00 C ATOM 617 NE2 HIS A 39 43.248 13.272 7.671 1.00 0.00 N ATOM 0 H HIS A 39 46.729 12.666 4.719 1.00 0.00 H new ATOM 0 HA HIS A 39 45.845 15.469 4.443 1.00 0.00 H new ATOM 0 HB2 HIS A 39 47.182 13.939 6.719 1.00 0.00 H new ATOM 0 HB3 HIS A 39 46.726 15.630 6.786 1.00 0.00 H new ATOM 0 HD2 HIS A 39 45.208 12.275 7.681 1.00 0.00 H new ATOM 0 HE1 HIS A 39 41.931 14.900 7.239 1.00 0.00 H new ATOM 0 HE2 HIS A 39 42.627 12.592 8.109 1.00 0.00 H new ATOM 625 N GLY A 40 48.073 16.546 4.171 1.00 0.00 N ATOM 626 CA GLY A 40 49.351 17.149 3.811 1.00 0.00 C ATOM 627 C GLY A 40 49.199 18.654 3.613 1.00 0.00 C ATOM 628 O GLY A 40 48.468 19.102 2.730 1.00 0.00 O ATOM 0 H GLY A 40 47.287 17.196 4.182 1.00 0.00 H new ATOM 0 HA2 GLY A 40 50.085 16.952 4.592 1.00 0.00 H new ATOM 0 HA3 GLY A 40 49.729 16.693 2.896 1.00 0.00 H new ATOM 632 N GLN A 41 49.895 19.430 4.440 1.00 0.00 N ATOM 633 CA GLN A 41 49.824 20.887 4.360 1.00 0.00 C ATOM 634 C GLN A 41 51.155 21.465 3.892 1.00 0.00 C ATOM 635 O GLN A 41 52.213 20.884 4.130 1.00 0.00 O ATOM 636 CB GLN A 41 49.473 21.467 5.733 1.00 0.00 C ATOM 637 CG GLN A 41 48.075 20.998 6.144 1.00 0.00 C ATOM 638 CD GLN A 41 47.735 21.494 7.549 1.00 0.00 C ATOM 639 OE1 GLN A 41 48.622 21.871 8.315 1.00 0.00 O ATOM 640 NE2 GLN A 41 46.489 21.516 7.936 1.00 0.00 N ATOM 0 H GLN A 41 50.512 19.076 5.171 1.00 0.00 H new ATOM 0 HA GLN A 41 49.051 21.154 3.640 1.00 0.00 H new ATOM 0 HB2 GLN A 41 50.207 21.148 6.473 1.00 0.00 H new ATOM 0 HB3 GLN A 41 49.507 22.556 5.699 1.00 0.00 H new ATOM 0 HG2 GLN A 41 47.337 21.369 5.433 1.00 0.00 H new ATOM 0 HG3 GLN A 41 48.027 19.909 6.115 1.00 0.00 H new ATOM 0 HE21 GLN A 41 45.753 21.204 7.303 1.00 0.00 H new ATOM 0 HE22 GLN A 41 46.251 21.845 8.872 1.00 0.00 H new ATOM 649 N LYS A 42 51.092 22.613 3.224 1.00 0.00 N ATOM 650 CA LYS A 42 52.299 23.261 2.725 1.00 0.00 C ATOM 651 C LYS A 42 53.159 23.762 3.887 1.00 0.00 C ATOM 652 O LYS A 42 52.626 24.053 4.960 1.00 0.00 O ATOM 653 CB LYS A 42 51.924 24.439 1.822 1.00 0.00 C ATOM 654 CG LYS A 42 51.136 23.929 0.613 1.00 0.00 C ATOM 655 CD LYS A 42 50.324 25.078 0.011 1.00 0.00 C ATOM 656 CE LYS A 42 49.998 24.763 -1.450 1.00 0.00 C ATOM 657 NZ LYS A 42 51.200 25.017 -2.293 1.00 0.00 N ATOM 0 H LYS A 42 50.225 23.110 3.017 1.00 0.00 H new ATOM 0 HA LYS A 42 52.871 22.531 2.152 1.00 0.00 H new ATOM 0 HB2 LYS A 42 51.328 25.162 2.379 1.00 0.00 H new ATOM 0 HB3 LYS A 42 52.824 24.957 1.490 1.00 0.00 H new ATOM 0 HG2 LYS A 42 51.818 23.522 -0.133 1.00 0.00 H new ATOM 0 HG3 LYS A 42 50.472 23.119 0.914 1.00 0.00 H new ATOM 0 HD2 LYS A 42 49.404 25.222 0.577 1.00 0.00 H new ATOM 0 HD3 LYS A 42 50.888 26.009 0.076 1.00 0.00 H new ATOM 0 HE2 LYS A 42 49.685 23.724 -1.548 1.00 0.00 H new ATOM 0 HE3 LYS A 42 49.166 25.380 -1.789 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 50.918 25.069 -3.293 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 51.639 25.916 -2.010 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 51.883 24.243 -2.166 1.00 0.00 H new ATOM 671 N PRO A 43 54.460 23.872 3.715 1.00 0.00 N ATOM 672 CA PRO A 43 55.355 24.356 4.805 1.00 0.00 C ATOM 673 C PRO A 43 55.455 25.878 4.833 1.00 0.00 C ATOM 674 O PRO A 43 56.074 26.484 3.959 1.00 0.00 O ATOM 675 CB PRO A 43 56.701 23.726 4.456 1.00 0.00 C ATOM 676 CG PRO A 43 56.711 23.619 2.967 1.00 0.00 C ATOM 677 CD PRO A 43 55.251 23.562 2.506 1.00 0.00 C ATOM 0 HA PRO A 43 54.990 24.082 5.795 1.00 0.00 H new ATOM 0 HB2 PRO A 43 57.527 24.341 4.812 1.00 0.00 H new ATOM 0 HB3 PRO A 43 56.809 22.746 4.922 1.00 0.00 H new ATOM 0 HG2 PRO A 43 57.221 24.474 2.523 1.00 0.00 H new ATOM 0 HG3 PRO A 43 57.250 22.726 2.649 1.00 0.00 H new ATOM 0 HD2 PRO A 43 55.059 24.283 1.712 1.00 0.00 H new ATOM 0 HD3 PRO A 43 54.999 22.578 2.110 1.00 0.00 H new ATOM 685 N GLY A 44 54.843 26.490 5.842 1.00 0.00 N ATOM 686 CA GLY A 44 54.873 27.943 5.973 1.00 0.00 C ATOM 687 C GLY A 44 56.307 28.465 5.999 1.00 0.00 C ATOM 688 O GLY A 44 56.604 29.516 5.430 1.00 0.00 O ATOM 0 H GLY A 44 54.324 26.007 6.576 1.00 0.00 H new ATOM 0 HA2 GLY A 44 54.333 28.397 5.142 1.00 0.00 H new ATOM 0 HA3 GLY A 44 54.359 28.239 6.887 1.00 0.00 H new ATOM 692 N THR A 45 57.194 27.726 6.662 1.00 0.00 N ATOM 693 CA THR A 45 58.600 28.114 6.750 1.00 0.00 C ATOM 694 C THR A 45 59.496 26.977 6.270 1.00 0.00 C ATOM 695 O THR A 45 59.067 25.826 6.196 1.00 0.00 O ATOM 696 CB THR A 45 58.959 28.471 8.195 1.00 0.00 C ATOM 697 OG1 THR A 45 58.807 27.322 9.016 1.00 0.00 O ATOM 698 CG2 THR A 45 58.043 29.589 8.700 1.00 0.00 C ATOM 0 H THR A 45 56.965 26.857 7.145 1.00 0.00 H new ATOM 0 HA THR A 45 58.757 28.985 6.113 1.00 0.00 H new ATOM 0 HB THR A 45 59.993 28.814 8.234 1.00 0.00 H new ATOM 0 HG1 THR A 45 59.038 27.548 9.941 1.00 0.00 H new ATOM 0 HG21 THR A 45 58.305 29.837 9.729 1.00 0.00 H new ATOM 0 HG22 THR A 45 58.165 30.471 8.072 1.00 0.00 H new ATOM 0 HG23 THR A 45 57.006 29.256 8.660 1.00 0.00 H new ATOM 706 N HIS A 46 60.743 27.308 5.946 1.00 0.00 N ATOM 707 CA HIS A 46 61.698 26.308 5.478 1.00 0.00 C ATOM 708 C HIS A 46 62.713 25.986 6.570 1.00 0.00 C ATOM 709 O HIS A 46 62.864 26.797 7.468 1.00 0.00 O ATOM 710 CB HIS A 46 62.428 26.828 4.239 1.00 0.00 C ATOM 711 CG HIS A 46 61.524 27.037 3.055 1.00 0.00 C ATOM 712 ND1 HIS A 46 60.907 28.251 2.803 1.00 0.00 N ATOM 713 CD2 HIS A 46 61.123 26.195 2.046 1.00 0.00 C ATOM 714 CE1 HIS A 46 60.174 28.109 1.683 1.00 0.00 C ATOM 715 NE2 HIS A 46 60.270 26.875 1.182 1.00 0.00 N ATOM 716 OXT HIS A 46 63.322 24.933 6.492 1.00 0.00 O ATOM 0 H HIS A 46 61.115 28.256 5.999 1.00 0.00 H new ATOM 0 HA HIS A 46 61.152 25.399 5.225 1.00 0.00 H new ATOM 0 HB2 HIS A 46 62.917 27.771 4.484 1.00 0.00 H new ATOM 0 HB3 HIS A 46 63.213 26.123 3.967 1.00 0.00 H new ATOM 0 HD2 HIS A 46 61.424 25.163 1.940 1.00 0.00 H new ATOM 0 HE1 HIS A 46 59.581 28.897 1.243 1.00 0.00 H new ATOM 0 HE2 HIS A 46 59.816 26.509 0.345 1.00 0.00 H new TER 724 HIS A 46