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+ 173:sc= -0.0903 (180deg=-0.142) USER MOD Single : A 2 SER OG : rot 180:sc= 0.00555 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot -160:sc=-0.00499 USER MOD Single : A 21 CYS SG : rot 75:sc= 0.0187 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 39 HIS : no HD1:sc= -0.477 X(o=-0.48,f=-0.092) USER MOD Single : A 41 GLN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 42 LYS NZ :NH3+ -148:sc= 0 (180deg=-0.0397) 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 28.990 13.470 -6.225 1.00 0.00 N ATOM 2 CA ARG A 1 29.949 13.309 -5.095 1.00 0.00 C ATOM 3 C ARG A 1 29.961 14.581 -4.254 1.00 0.00 C ATOM 4 O ARG A 1 29.525 14.581 -3.103 1.00 0.00 O ATOM 5 CB ARG A 1 31.348 13.036 -5.651 1.00 0.00 C ATOM 6 CG ARG A 1 32.304 12.725 -4.498 1.00 0.00 C ATOM 7 CD ARG A 1 33.683 12.357 -5.053 1.00 0.00 C ATOM 8 NE ARG A 1 34.329 13.534 -5.639 1.00 0.00 N ATOM 9 CZ ARG A 1 34.208 13.883 -6.930 1.00 0.00 C ATOM 10 NH1 ARG A 1 33.465 13.206 -7.772 1.00 0.00 N ATOM 11 NH2 ARG A 1 34.844 14.939 -7.359 1.00 0.00 N ATOM 0 H1 ARG A 1 29.067 12.654 -6.865 1.00 0.00 H new ATOM 0 H2 ARG A 1 28.021 13.527 -5.852 1.00 0.00 H new ATOM 0 H3 ARG A 1 29.212 14.342 -6.747 1.00 0.00 H new ATOM 0 HA ARG A 1 29.643 12.471 -4.469 1.00 0.00 H new ATOM 0 HB2 ARG A 1 31.317 12.198 -6.348 1.00 0.00 H new ATOM 0 HB3 ARG A 1 31.704 13.902 -6.209 1.00 0.00 H new ATOM 0 HG2 ARG A 1 32.386 13.589 -3.838 1.00 0.00 H new ATOM 0 HG3 ARG A 1 31.911 11.903 -3.900 1.00 0.00 H new ATOM 0 HD2 ARG A 1 34.306 11.951 -4.256 1.00 0.00 H new ATOM 0 HD3 ARG A 1 33.582 11.577 -5.807 1.00 0.00 H new ATOM 0 HE ARG A 1 34.902 14.121 -5.033 1.00 0.00 H new ATOM 0 HH11 ARG A 1 32.954 12.383 -7.453 1.00 0.00 H new ATOM 0 HH12 ARG A 1 33.398 13.503 -8.746 1.00 0.00 H new ATOM 0 HH21 ARG A 1 35.420 15.483 -6.717 1.00 0.00 H new ATOM 0 HH22 ARG A 1 34.765 15.220 -8.336 1.00 0.00 H new ATOM 25 N SER A 2 30.463 15.665 -4.837 1.00 0.00 N ATOM 26 CA SER A 2 30.532 16.939 -4.129 1.00 0.00 C ATOM 27 C SER A 2 29.140 17.390 -3.698 1.00 0.00 C ATOM 28 O SER A 2 28.145 17.078 -4.352 1.00 0.00 O ATOM 29 CB SER A 2 31.159 18.002 -5.030 1.00 0.00 C ATOM 30 OG SER A 2 30.211 18.402 -6.011 1.00 0.00 O ATOM 0 H SER A 2 30.825 15.688 -5.790 1.00 0.00 H new ATOM 0 HA SER A 2 31.149 16.806 -3.240 1.00 0.00 H new ATOM 0 HB2 SER A 2 31.470 18.861 -4.436 1.00 0.00 H new ATOM 0 HB3 SER A 2 32.053 17.606 -5.511 1.00 0.00 H new ATOM 0 HG SER A 2 30.608 19.085 -6.590 1.00 0.00 H new ATOM 36 N LEU A 3 29.081 18.125 -2.593 1.00 0.00 N ATOM 37 CA LEU A 3 27.807 18.623 -2.083 1.00 0.00 C ATOM 38 C LEU A 3 27.136 19.551 -3.097 1.00 0.00 C ATOM 39 O LEU A 3 25.914 19.546 -3.237 1.00 0.00 O ATOM 40 CB LEU A 3 28.025 19.382 -0.764 1.00 0.00 C ATOM 41 CG LEU A 3 28.082 18.438 0.450 1.00 0.00 C ATOM 42 CD1 LEU A 3 26.720 17.775 0.669 1.00 0.00 C ATOM 43 CD2 LEU A 3 29.154 17.358 0.262 1.00 0.00 C ATOM 0 H LEU A 3 29.894 18.388 -2.036 1.00 0.00 H new ATOM 0 HA LEU A 3 27.157 17.766 -1.909 1.00 0.00 H new ATOM 0 HB2 LEU A 3 28.953 19.950 -0.823 1.00 0.00 H new ATOM 0 HB3 LEU A 3 27.219 20.102 -0.624 1.00 0.00 H new ATOM 0 HG LEU A 3 28.341 19.035 1.325 1.00 0.00 H new ATOM 0 HD11 LEU A 3 26.774 17.110 1.531 1.00 0.00 H new ATOM 0 HD12 LEU A 3 25.967 18.542 0.849 1.00 0.00 H new ATOM 0 HD13 LEU A 3 26.448 17.201 -0.217 1.00 0.00 H new ATOM 0 HD21 LEU A 3 29.171 16.706 1.135 1.00 0.00 H new ATOM 0 HD22 LEU A 3 28.925 16.769 -0.626 1.00 0.00 H new ATOM 0 HD23 LEU A 3 30.129 17.830 0.143 1.00 0.00 H new ATOM 55 N LEU A 4 27.938 20.346 -3.800 1.00 0.00 N ATOM 56 CA LEU A 4 27.400 21.290 -4.774 1.00 0.00 C ATOM 57 C LEU A 4 26.605 20.566 -5.859 1.00 0.00 C ATOM 58 O LEU A 4 25.582 21.069 -6.326 1.00 0.00 O ATOM 59 CB LEU A 4 28.541 22.081 -5.421 1.00 0.00 C ATOM 60 CG LEU A 4 29.351 22.810 -4.344 1.00 0.00 C ATOM 61 CD1 LEU A 4 30.544 23.513 -4.994 1.00 0.00 C ATOM 62 CD2 LEU A 4 28.470 23.853 -3.651 1.00 0.00 C ATOM 0 H LEU A 4 28.954 20.356 -3.715 1.00 0.00 H new ATOM 0 HA LEU A 4 26.731 21.972 -4.249 1.00 0.00 H new ATOM 0 HB2 LEU A 4 29.189 21.407 -5.981 1.00 0.00 H new ATOM 0 HB3 LEU A 4 28.137 22.801 -6.133 1.00 0.00 H new ATOM 0 HG LEU A 4 29.704 22.086 -3.609 1.00 0.00 H new ATOM 0 HD11 LEU A 4 31.121 24.032 -4.229 1.00 0.00 H new ATOM 0 HD12 LEU A 4 31.176 22.775 -5.488 1.00 0.00 H new ATOM 0 HD13 LEU A 4 30.185 24.233 -5.729 1.00 0.00 H new ATOM 0 HD21 LEU A 4 29.050 24.369 -2.886 1.00 0.00 H new ATOM 0 HD22 LEU A 4 28.115 24.575 -4.386 1.00 0.00 H new ATOM 0 HD23 LEU A 4 27.617 23.358 -3.187 1.00 0.00 H new ATOM 74 N GLU A 5 27.076 19.389 -6.258 1.00 0.00 N ATOM 75 CA GLU A 5 26.394 18.615 -7.290 1.00 0.00 C ATOM 76 C GLU A 5 24.962 18.287 -6.871 1.00 0.00 C ATOM 77 O GLU A 5 24.049 18.292 -7.697 1.00 0.00 O ATOM 78 CB GLU A 5 27.157 17.317 -7.560 1.00 0.00 C ATOM 79 CG GLU A 5 26.541 16.603 -8.770 1.00 0.00 C ATOM 80 CD GLU A 5 27.205 15.247 -9.037 1.00 0.00 C ATOM 81 OE1 GLU A 5 28.097 14.860 -8.295 1.00 0.00 O ATOM 82 OE2 GLU A 5 26.806 14.607 -9.995 1.00 0.00 O ATOM 0 H GLU A 5 27.920 18.953 -5.886 1.00 0.00 H new ATOM 0 HA GLU A 5 26.361 19.216 -8.199 1.00 0.00 H new ATOM 0 HB2 GLU A 5 28.209 17.533 -7.749 1.00 0.00 H new ATOM 0 HB3 GLU A 5 27.117 16.670 -6.684 1.00 0.00 H new ATOM 0 HG2 GLU A 5 25.474 16.457 -8.600 1.00 0.00 H new ATOM 0 HG3 GLU A 5 26.640 17.235 -9.653 1.00 0.00 H new ATOM 89 N GLY A 6 24.769 18.004 -5.586 1.00 0.00 N ATOM 90 CA GLY A 6 23.440 17.695 -5.070 1.00 0.00 C ATOM 91 C GLY A 6 23.013 16.273 -5.425 1.00 0.00 C ATOM 92 O GLY A 6 21.835 16.017 -5.675 1.00 0.00 O ATOM 0 H GLY A 6 25.511 17.982 -4.887 1.00 0.00 H new ATOM 0 HA2 GLY A 6 23.433 17.817 -3.987 1.00 0.00 H new ATOM 0 HA3 GLY A 6 22.718 18.404 -5.476 1.00 0.00 H new ATOM 96 N GLU A 7 23.970 15.348 -5.447 1.00 0.00 N ATOM 97 CA GLU A 7 23.668 13.953 -5.755 1.00 0.00 C ATOM 98 C GLU A 7 23.662 13.118 -4.480 1.00 0.00 C ATOM 99 O GLU A 7 24.575 13.213 -3.660 1.00 0.00 O ATOM 100 CB GLU A 7 24.712 13.396 -6.726 1.00 0.00 C ATOM 101 CG GLU A 7 24.286 11.998 -7.188 1.00 0.00 C ATOM 102 CD GLU A 7 25.338 11.348 -8.095 1.00 0.00 C ATOM 103 OE1 GLU A 7 26.377 11.949 -8.334 1.00 0.00 O ATOM 104 OE2 GLU A 7 25.084 10.243 -8.543 1.00 0.00 O ATOM 0 H GLU A 7 24.954 15.537 -5.257 1.00 0.00 H new ATOM 0 HA GLU A 7 22.681 13.904 -6.216 1.00 0.00 H new ATOM 0 HB2 GLU A 7 24.815 14.059 -7.585 1.00 0.00 H new ATOM 0 HB3 GLU A 7 25.687 13.349 -6.241 1.00 0.00 H new ATOM 0 HG2 GLU A 7 24.116 11.364 -6.317 1.00 0.00 H new ATOM 0 HG3 GLU A 7 23.338 12.066 -7.722 1.00 0.00 H new ATOM 111 N ILE A 8 22.627 12.297 -4.317 1.00 0.00 N ATOM 112 CA ILE A 8 22.496 11.450 -3.132 1.00 0.00 C ATOM 113 C ILE A 8 22.630 9.977 -3.535 1.00 0.00 C ATOM 114 O ILE A 8 22.182 9.610 -4.622 1.00 0.00 O ATOM 115 CB ILE A 8 21.122 11.680 -2.487 1.00 0.00 C ATOM 116 CG1 ILE A 8 20.910 13.170 -2.169 1.00 0.00 C ATOM 117 CG2 ILE A 8 21.001 10.859 -1.202 1.00 0.00 C ATOM 118 CD1 ILE A 8 21.994 13.697 -1.222 1.00 0.00 C ATOM 0 H ILE A 8 21.867 12.200 -4.990 1.00 0.00 H new ATOM 0 HA ILE A 8 23.280 11.703 -2.419 1.00 0.00 H new ATOM 0 HB ILE A 8 20.356 11.361 -3.194 1.00 0.00 H new ATOM 0 HG12 ILE A 8 20.921 13.747 -3.094 1.00 0.00 H new ATOM 0 HG13 ILE A 8 19.929 13.311 -1.716 1.00 0.00 H new ATOM 0 HG21 ILE A 8 20.023 11.029 -0.752 1.00 0.00 H new ATOM 0 HG22 ILE A 8 21.114 9.800 -1.435 1.00 0.00 H new ATOM 0 HG23 ILE A 8 21.780 11.162 -0.502 1.00 0.00 H new ATOM 0 HD11 ILE A 8 21.816 14.753 -1.017 1.00 0.00 H new ATOM 0 HD12 ILE A 8 21.965 13.136 -0.288 1.00 0.00 H new ATOM 0 HD13 ILE A 8 22.973 13.578 -1.687 1.00 0.00 H new ATOM 130 N PRO A 9 23.224 9.129 -2.719 1.00 0.00 N ATOM 131 CA PRO A 9 23.317 7.676 -3.036 1.00 0.00 C ATOM 132 C PRO A 9 22.122 6.900 -2.490 1.00 0.00 C ATOM 133 O PRO A 9 22.201 6.284 -1.427 1.00 0.00 O ATOM 134 CB PRO A 9 24.613 7.251 -2.348 1.00 0.00 C ATOM 135 CG PRO A 9 24.772 8.171 -1.182 1.00 0.00 C ATOM 136 CD PRO A 9 23.895 9.403 -1.434 1.00 0.00 C ATOM 0 HA PRO A 9 23.314 7.478 -4.108 1.00 0.00 H new ATOM 0 HB2 PRO A 9 24.561 6.212 -2.023 1.00 0.00 H new ATOM 0 HB3 PRO A 9 25.461 7.330 -3.028 1.00 0.00 H new ATOM 0 HG2 PRO A 9 24.475 7.673 -0.259 1.00 0.00 H new ATOM 0 HG3 PRO A 9 25.816 8.463 -1.065 1.00 0.00 H new ATOM 0 HD2 PRO A 9 23.171 9.544 -0.632 1.00 0.00 H new ATOM 0 HD3 PRO A 9 24.495 10.312 -1.486 1.00 0.00 H new ATOM 144 N PHE A 10 21.015 6.936 -3.226 1.00 0.00 N ATOM 145 CA PHE A 10 19.785 6.278 -2.792 1.00 0.00 C ATOM 146 C PHE A 10 20.036 4.809 -2.421 1.00 0.00 C ATOM 147 O PHE A 10 19.713 4.412 -1.303 1.00 0.00 O ATOM 148 CB PHE A 10 18.726 6.385 -3.897 1.00 0.00 C ATOM 149 CG PHE A 10 17.821 7.584 -3.740 1.00 0.00 C ATOM 150 CD1 PHE A 10 18.348 8.877 -3.838 1.00 0.00 C ATOM 151 CD2 PHE A 10 16.455 7.402 -3.497 1.00 0.00 C ATOM 152 CE1 PHE A 10 17.510 9.988 -3.692 1.00 0.00 C ATOM 153 CE2 PHE A 10 15.615 8.513 -3.351 1.00 0.00 C ATOM 154 CZ PHE A 10 16.143 9.806 -3.448 1.00 0.00 C ATOM 0 H PHE A 10 20.944 7.413 -4.125 1.00 0.00 H new ATOM 0 HA PHE A 10 19.421 6.782 -1.896 1.00 0.00 H new ATOM 0 HB2 PHE A 10 19.224 6.438 -4.865 1.00 0.00 H new ATOM 0 HB3 PHE A 10 18.120 5.479 -3.900 1.00 0.00 H new ATOM 0 HD1 PHE A 10 19.402 9.017 -4.026 1.00 0.00 H new ATOM 0 HD2 PHE A 10 16.048 6.404 -3.422 1.00 0.00 H new ATOM 0 HE1 PHE A 10 17.917 10.985 -3.767 1.00 0.00 H new ATOM 0 HE2 PHE A 10 14.561 8.372 -3.164 1.00 0.00 H new ATOM 0 HZ PHE A 10 15.496 10.663 -3.335 1.00 0.00 H new ATOM 164 N PRO A 11 20.587 4.006 -3.312 1.00 0.00 N ATOM 165 CA PRO A 11 20.874 2.564 -3.018 1.00 0.00 C ATOM 166 C PRO A 11 21.444 2.331 -1.612 1.00 0.00 C ATOM 167 O PRO A 11 22.660 2.418 -1.427 1.00 0.00 O ATOM 168 CB PRO A 11 21.917 2.198 -4.074 1.00 0.00 C ATOM 169 CG PRO A 11 21.584 3.045 -5.253 1.00 0.00 C ATOM 170 CD PRO A 11 20.976 4.335 -4.702 1.00 0.00 C ATOM 0 HA PRO A 11 19.965 1.963 -3.049 1.00 0.00 H new ATOM 0 HB2 PRO A 11 22.927 2.398 -3.717 1.00 0.00 H new ATOM 0 HB3 PRO A 11 21.871 1.138 -4.324 1.00 0.00 H new ATOM 0 HG2 PRO A 11 22.476 3.257 -5.843 1.00 0.00 H new ATOM 0 HG3 PRO A 11 20.881 2.535 -5.911 1.00 0.00 H new ATOM 0 HD2 PRO A 11 21.695 5.154 -4.728 1.00 0.00 H new ATOM 0 HD3 PRO A 11 20.114 4.649 -5.290 1.00 0.00 H new ATOM 178 N PRO A 12 20.628 1.990 -0.634 1.00 0.00 N ATOM 179 CA PRO A 12 21.104 1.907 0.781 1.00 0.00 C ATOM 180 C PRO A 12 22.182 0.842 0.974 1.00 0.00 C ATOM 181 O PRO A 12 23.349 1.162 1.196 1.00 0.00 O ATOM 182 CB PRO A 12 19.849 1.582 1.597 1.00 0.00 C ATOM 183 CG PRO A 12 18.884 0.985 0.632 1.00 0.00 C ATOM 184 CD PRO A 12 19.210 1.583 -0.736 1.00 0.00 C ATOM 0 HA PRO A 12 21.575 2.839 1.094 1.00 0.00 H new ATOM 0 HB2 PRO A 12 20.076 0.886 2.404 1.00 0.00 H new ATOM 0 HB3 PRO A 12 19.438 2.480 2.057 1.00 0.00 H new ATOM 0 HG2 PRO A 12 18.977 -0.101 0.613 1.00 0.00 H new ATOM 0 HG3 PRO A 12 17.857 1.212 0.920 1.00 0.00 H new ATOM 0 HD2 PRO A 12 19.063 0.854 -1.533 1.00 0.00 H new ATOM 0 HD3 PRO A 12 18.568 2.435 -0.960 1.00 0.00 H new ATOM 192 N THR A 13 21.796 -0.424 0.867 1.00 0.00 N ATOM 193 CA THR A 13 22.735 -1.523 1.098 1.00 0.00 C ATOM 194 C THR A 13 23.915 -1.514 0.118 1.00 0.00 C ATOM 195 O THR A 13 24.944 -2.132 0.388 1.00 0.00 O ATOM 196 CB THR A 13 22.001 -2.862 0.987 1.00 0.00 C ATOM 197 OG1 THR A 13 21.482 -3.007 -0.328 1.00 0.00 O ATOM 198 CG2 THR A 13 20.856 -2.911 1.999 1.00 0.00 C ATOM 0 H THR A 13 20.850 -0.717 0.624 1.00 0.00 H new ATOM 0 HA THR A 13 23.141 -1.387 2.101 1.00 0.00 H new ATOM 0 HB THR A 13 22.697 -3.674 1.196 1.00 0.00 H new ATOM 0 HG1 THR A 13 21.013 -3.864 -0.402 1.00 0.00 H new ATOM 0 HG21 THR A 13 20.337 -3.866 1.915 1.00 0.00 H new ATOM 0 HG22 THR A 13 21.256 -2.802 3.007 1.00 0.00 H new ATOM 0 HG23 THR A 13 20.157 -2.099 1.797 1.00 0.00 H new ATOM 206 N SER A 14 23.810 -0.768 -0.980 1.00 0.00 N ATOM 207 CA SER A 14 24.816 -0.835 -2.035 1.00 0.00 C ATOM 208 C SER A 14 26.007 0.030 -1.653 1.00 0.00 C ATOM 209 O SER A 14 27.151 -0.426 -1.635 1.00 0.00 O ATOM 210 CB SER A 14 24.229 -0.350 -3.360 1.00 0.00 C ATOM 211 OG SER A 14 23.003 -1.028 -3.603 1.00 0.00 O ATOM 0 H SER A 14 23.046 -0.117 -1.161 1.00 0.00 H new ATOM 0 HA SER A 14 25.138 -1.869 -2.154 1.00 0.00 H new ATOM 0 HB2 SER A 14 24.063 0.727 -3.326 1.00 0.00 H new ATOM 0 HB3 SER A 14 24.930 -0.538 -4.173 1.00 0.00 H new ATOM 0 HG SER A 14 22.783 -0.975 -4.557 1.00 0.00 H new ATOM 217 N ILE A 15 25.716 1.277 -1.305 1.00 0.00 N ATOM 218 CA ILE A 15 26.750 2.170 -0.801 1.00 0.00 C ATOM 219 C ILE A 15 27.297 1.644 0.526 1.00 0.00 C ATOM 220 O ILE A 15 28.492 1.745 0.794 1.00 0.00 O ATOM 221 CB ILE A 15 26.198 3.592 -0.641 1.00 0.00 C ATOM 222 CG1 ILE A 15 27.331 4.530 -0.222 1.00 0.00 C ATOM 223 CG2 ILE A 15 25.086 3.627 0.413 1.00 0.00 C ATOM 224 CD1 ILE A 15 26.895 5.982 -0.424 1.00 0.00 C ATOM 0 H ILE A 15 24.785 1.689 -1.361 1.00 0.00 H new ATOM 0 HA ILE A 15 27.568 2.205 -1.520 1.00 0.00 H new ATOM 0 HB ILE A 15 25.781 3.916 -1.595 1.00 0.00 H new ATOM 0 HG12 ILE A 15 27.590 4.359 0.823 1.00 0.00 H new ATOM 0 HG13 ILE A 15 28.225 4.323 -0.810 1.00 0.00 H new ATOM 0 HG21 ILE A 15 24.709 4.645 0.510 1.00 0.00 H new ATOM 0 HG22 ILE A 15 24.274 2.967 0.107 1.00 0.00 H new ATOM 0 HG23 ILE A 15 25.483 3.294 1.372 1.00 0.00 H new ATOM 0 HD11 ILE A 15 27.703 6.650 -0.125 1.00 0.00 H new ATOM 0 HD12 ILE A 15 26.657 6.148 -1.475 1.00 0.00 H new ATOM 0 HD13 ILE A 15 26.013 6.185 0.184 1.00 0.00 H new ATOM 236 N LEU A 16 26.423 1.052 1.343 1.00 0.00 N ATOM 237 CA LEU A 16 26.859 0.461 2.601 1.00 0.00 C ATOM 238 C LEU A 16 27.859 -0.664 2.339 1.00 0.00 C ATOM 239 O LEU A 16 28.863 -0.790 3.038 1.00 0.00 O ATOM 240 CB LEU A 16 25.653 -0.090 3.364 1.00 0.00 C ATOM 241 CG LEU A 16 26.096 -0.588 4.742 1.00 0.00 C ATOM 242 CD1 LEU A 16 26.457 0.608 5.625 1.00 0.00 C ATOM 243 CD2 LEU A 16 24.953 -1.372 5.390 1.00 0.00 C ATOM 0 H LEU A 16 25.423 0.972 1.156 1.00 0.00 H new ATOM 0 HA LEU A 16 27.343 1.233 3.200 1.00 0.00 H new ATOM 0 HB2 LEU A 16 24.895 0.686 3.474 1.00 0.00 H new ATOM 0 HB3 LEU A 16 25.197 -0.905 2.802 1.00 0.00 H new ATOM 0 HG LEU A 16 26.967 -1.235 4.633 1.00 0.00 H new ATOM 0 HD11 LEU A 16 26.772 0.254 6.606 1.00 0.00 H new ATOM 0 HD12 LEU A 16 27.270 1.169 5.163 1.00 0.00 H new ATOM 0 HD13 LEU A 16 25.587 1.255 5.735 1.00 0.00 H new ATOM 0 HD21 LEU A 16 25.266 -1.728 6.372 1.00 0.00 H new ATOM 0 HD22 LEU A 16 24.083 -0.724 5.499 1.00 0.00 H new ATOM 0 HD23 LEU A 16 24.694 -2.224 4.761 1.00 0.00 H new ATOM 255 N LEU A 17 27.603 -1.458 1.304 1.00 0.00 N ATOM 256 CA LEU A 17 28.448 -2.611 1.012 1.00 0.00 C ATOM 257 C LEU A 17 29.851 -2.159 0.622 1.00 0.00 C ATOM 258 O LEU A 17 30.850 -2.692 1.106 1.00 0.00 O ATOM 259 CB LEU A 17 27.836 -3.432 -0.127 1.00 0.00 C ATOM 260 CG LEU A 17 28.644 -4.714 -0.331 1.00 0.00 C ATOM 261 CD1 LEU A 17 28.402 -5.663 0.843 1.00 0.00 C ATOM 262 CD2 LEU A 17 28.201 -5.391 -1.631 1.00 0.00 C ATOM 0 H LEU A 17 26.824 -1.326 0.658 1.00 0.00 H new ATOM 0 HA LEU A 17 28.514 -3.228 1.908 1.00 0.00 H new ATOM 0 HB2 LEU A 17 26.800 -3.677 0.105 1.00 0.00 H new ATOM 0 HB3 LEU A 17 27.827 -2.846 -1.046 1.00 0.00 H new ATOM 0 HG LEU A 17 29.705 -4.470 -0.388 1.00 0.00 H new ATOM 0 HD11 LEU A 17 28.978 -6.577 0.697 1.00 0.00 H new ATOM 0 HD12 LEU A 17 28.714 -5.182 1.770 1.00 0.00 H new ATOM 0 HD13 LEU A 17 27.341 -5.908 0.900 1.00 0.00 H new ATOM 0 HD21 LEU A 17 28.775 -6.305 -1.779 1.00 0.00 H new ATOM 0 HD22 LEU A 17 27.140 -5.635 -1.571 1.00 0.00 H new ATOM 0 HD23 LEU A 17 28.372 -4.716 -2.469 1.00 0.00 H new ATOM 274 N LEU A 18 29.916 -1.153 -0.239 1.00 0.00 N ATOM 275 CA LEU A 18 31.199 -0.614 -0.671 1.00 0.00 C ATOM 276 C LEU A 18 31.967 -0.070 0.529 1.00 0.00 C ATOM 277 O LEU A 18 33.167 -0.302 0.667 1.00 0.00 O ATOM 278 CB LEU A 18 30.980 0.503 -1.694 1.00 0.00 C ATOM 279 CG LEU A 18 32.329 0.974 -2.242 1.00 0.00 C ATOM 280 CD1 LEU A 18 32.915 -0.106 -3.153 1.00 0.00 C ATOM 281 CD2 LEU A 18 32.128 2.261 -3.044 1.00 0.00 C ATOM 0 H LEU A 18 29.102 -0.696 -0.650 1.00 0.00 H new ATOM 0 HA LEU A 18 31.779 -1.413 -1.133 1.00 0.00 H new ATOM 0 HB2 LEU A 18 30.351 0.145 -2.509 1.00 0.00 H new ATOM 0 HB3 LEU A 18 30.455 1.337 -1.229 1.00 0.00 H new ATOM 0 HG LEU A 18 33.013 1.161 -1.414 1.00 0.00 H new ATOM 0 HD11 LEU A 18 33.876 0.229 -3.543 1.00 0.00 H new ATOM 0 HD12 LEU A 18 33.055 -1.025 -2.584 1.00 0.00 H new ATOM 0 HD13 LEU A 18 32.232 -0.293 -3.982 1.00 0.00 H new ATOM 0 HD21 LEU A 18 33.087 2.599 -3.436 1.00 0.00 H new ATOM 0 HD22 LEU A 18 31.445 2.071 -3.872 1.00 0.00 H new ATOM 0 HD23 LEU A 18 31.709 3.031 -2.397 1.00 0.00 H new ATOM 293 N LEU A 19 31.259 0.627 1.411 1.00 0.00 N ATOM 294 CA LEU A 19 31.883 1.175 2.608 1.00 0.00 C ATOM 295 C LEU A 19 32.498 0.059 3.447 1.00 0.00 C ATOM 296 O LEU A 19 33.613 0.189 3.950 1.00 0.00 O ATOM 297 CB LEU A 19 30.837 1.933 3.432 1.00 0.00 C ATOM 298 CG LEU A 19 31.522 2.713 4.562 1.00 0.00 C ATOM 299 CD1 LEU A 19 30.681 3.942 4.922 1.00 0.00 C ATOM 300 CD2 LEU A 19 31.663 1.818 5.798 1.00 0.00 C ATOM 0 H LEU A 19 30.262 0.824 1.321 1.00 0.00 H new ATOM 0 HA LEU A 19 32.676 1.861 2.310 1.00 0.00 H new ATOM 0 HB2 LEU A 19 30.283 2.618 2.790 1.00 0.00 H new ATOM 0 HB3 LEU A 19 30.114 1.232 3.849 1.00 0.00 H new ATOM 0 HG LEU A 19 32.510 3.030 4.228 1.00 0.00 H new ATOM 0 HD11 LEU A 19 31.169 4.495 5.725 1.00 0.00 H new ATOM 0 HD12 LEU A 19 30.582 4.584 4.047 1.00 0.00 H new ATOM 0 HD13 LEU A 19 29.692 3.623 5.251 1.00 0.00 H new ATOM 0 HD21 LEU A 19 32.150 2.376 6.598 1.00 0.00 H new ATOM 0 HD22 LEU A 19 30.675 1.497 6.129 1.00 0.00 H new ATOM 0 HD23 LEU A 19 32.264 0.944 5.548 1.00 0.00 H new ATOM 312 N ALA A 20 31.791 -1.063 3.549 1.00 0.00 N ATOM 313 CA ALA A 20 32.253 -2.164 4.386 1.00 0.00 C ATOM 314 C ALA A 20 33.578 -2.715 3.869 1.00 0.00 C ATOM 315 O ALA A 20 34.553 -2.825 4.614 1.00 0.00 O ATOM 316 CB ALA A 20 31.208 -3.280 4.403 1.00 0.00 C ATOM 0 H ALA A 20 30.907 -1.232 3.069 1.00 0.00 H new ATOM 0 HA ALA A 20 32.401 -1.787 5.398 1.00 0.00 H new ATOM 0 HB1 ALA A 20 31.560 -4.099 5.030 1.00 0.00 H new ATOM 0 HB2 ALA A 20 30.270 -2.894 4.803 1.00 0.00 H new ATOM 0 HB3 ALA A 20 31.047 -3.644 3.388 1.00 0.00 H new ATOM 322 N CYS A 21 33.625 -3.007 2.576 1.00 0.00 N ATOM 323 CA CYS A 21 34.802 -3.640 1.994 1.00 0.00 C ATOM 324 C CYS A 21 36.024 -2.745 2.148 1.00 0.00 C ATOM 325 O CYS A 21 37.060 -3.170 2.661 1.00 0.00 O ATOM 326 CB CYS A 21 34.560 -3.927 0.510 1.00 0.00 C ATOM 327 SG CYS A 21 33.240 -5.152 0.340 1.00 0.00 S ATOM 0 H CYS A 21 32.871 -2.818 1.916 1.00 0.00 H new ATOM 0 HA CYS A 21 34.985 -4.577 2.520 1.00 0.00 H new ATOM 0 HB2 CYS A 21 34.287 -3.008 -0.009 1.00 0.00 H new ATOM 0 HB3 CYS A 21 35.475 -4.296 0.046 1.00 0.00 H new ATOM 0 HG CYS A 21 32.094 -4.592 0.589 1.00 0.00 H new ATOM 333 N ILE A 22 35.885 -1.490 1.738 1.00 0.00 N ATOM 334 CA ILE A 22 37.015 -0.568 1.762 1.00 0.00 C ATOM 335 C ILE A 22 37.527 -0.359 3.187 1.00 0.00 C ATOM 336 O ILE A 22 38.733 -0.307 3.415 1.00 0.00 O ATOM 337 CB ILE A 22 36.625 0.770 1.120 1.00 0.00 C ATOM 338 CG1 ILE A 22 37.858 1.672 1.032 1.00 0.00 C ATOM 339 CG2 ILE A 22 35.535 1.467 1.939 1.00 0.00 C ATOM 340 CD1 ILE A 22 37.575 2.830 0.074 1.00 0.00 C ATOM 0 H ILE A 22 35.014 -1.091 1.389 1.00 0.00 H new ATOM 0 HA ILE A 22 37.826 -1.008 1.181 1.00 0.00 H new ATOM 0 HB ILE A 22 36.236 0.577 0.120 1.00 0.00 H new ATOM 0 HG12 ILE A 22 38.112 2.057 2.020 1.00 0.00 H new ATOM 0 HG13 ILE A 22 38.717 1.099 0.683 1.00 0.00 H new ATOM 0 HG21 ILE A 22 35.274 2.414 1.466 1.00 0.00 H new ATOM 0 HG22 ILE A 22 34.652 0.829 1.987 1.00 0.00 H new ATOM 0 HG23 ILE A 22 35.902 1.655 2.948 1.00 0.00 H new ATOM 0 HD11 ILE A 22 38.453 3.473 0.011 1.00 0.00 H new ATOM 0 HD12 ILE A 22 37.342 2.435 -0.915 1.00 0.00 H new ATOM 0 HD13 ILE A 22 36.728 3.408 0.442 1.00 0.00 H new ATOM 352 N PHE A 23 36.615 -0.307 4.151 1.00 0.00 N ATOM 353 CA PHE A 23 36.992 -0.038 5.533 1.00 0.00 C ATOM 354 C PHE A 23 37.941 -1.115 6.044 1.00 0.00 C ATOM 355 O PHE A 23 39.046 -0.826 6.509 1.00 0.00 O ATOM 356 CB PHE A 23 35.725 0.003 6.390 1.00 0.00 C ATOM 357 CG PHE A 23 35.960 0.354 7.839 1.00 0.00 C ATOM 358 CD1 PHE A 23 36.205 -0.659 8.774 1.00 0.00 C ATOM 359 CD2 PHE A 23 35.921 1.692 8.251 1.00 0.00 C ATOM 360 CE1 PHE A 23 36.411 -0.334 10.120 1.00 0.00 C ATOM 361 CE2 PHE A 23 36.129 2.017 9.597 1.00 0.00 C ATOM 362 CZ PHE A 23 36.373 1.004 10.532 1.00 0.00 C ATOM 0 H PHE A 23 35.616 -0.447 4.003 1.00 0.00 H new ATOM 0 HA PHE A 23 37.507 0.921 5.592 1.00 0.00 H new ATOM 0 HB2 PHE A 23 35.035 0.729 5.961 1.00 0.00 H new ATOM 0 HB3 PHE A 23 35.236 -0.970 6.340 1.00 0.00 H new ATOM 0 HD1 PHE A 23 36.235 -1.691 8.457 1.00 0.00 H new ATOM 0 HD2 PHE A 23 35.730 2.473 7.530 1.00 0.00 H new ATOM 0 HE1 PHE A 23 36.599 -1.116 10.841 1.00 0.00 H new ATOM 0 HE2 PHE A 23 36.101 3.049 9.914 1.00 0.00 H new ATOM 0 HZ PHE A 23 36.532 1.254 11.571 1.00 0.00 H new ATOM 372 N LEU A 24 37.530 -2.368 5.887 1.00 0.00 N ATOM 373 CA LEU A 24 38.307 -3.479 6.427 1.00 0.00 C ATOM 374 C LEU A 24 39.683 -3.572 5.773 1.00 0.00 C ATOM 375 O LEU A 24 40.689 -3.745 6.460 1.00 0.00 O ATOM 376 CB LEU A 24 37.556 -4.798 6.229 1.00 0.00 C ATOM 377 CG LEU A 24 36.515 -4.976 7.339 1.00 0.00 C ATOM 378 CD1 LEU A 24 35.232 -4.229 6.971 1.00 0.00 C ATOM 379 CD2 LEU A 24 36.202 -6.464 7.510 1.00 0.00 C ATOM 0 H LEU A 24 36.677 -2.639 5.398 1.00 0.00 H new ATOM 0 HA LEU A 24 38.447 -3.294 7.492 1.00 0.00 H new ATOM 0 HB2 LEU A 24 37.067 -4.806 5.255 1.00 0.00 H new ATOM 0 HB3 LEU A 24 38.258 -5.632 6.240 1.00 0.00 H new ATOM 0 HG LEU A 24 36.912 -4.574 8.271 1.00 0.00 H new ATOM 0 HD11 LEU A 24 34.495 -4.359 7.764 1.00 0.00 H new ATOM 0 HD12 LEU A 24 35.451 -3.168 6.849 1.00 0.00 H new ATOM 0 HD13 LEU A 24 34.834 -4.627 6.037 1.00 0.00 H new ATOM 0 HD21 LEU A 24 35.461 -6.592 8.300 1.00 0.00 H new ATOM 0 HD22 LEU A 24 35.808 -6.863 6.575 1.00 0.00 H new ATOM 0 HD23 LEU A 24 37.113 -6.999 7.777 1.00 0.00 H new ATOM 391 N ILE A 25 39.735 -3.416 4.452 1.00 0.00 N ATOM 392 CA ILE A 25 40.984 -3.635 3.728 1.00 0.00 C ATOM 393 C ILE A 25 42.038 -2.581 4.069 1.00 0.00 C ATOM 394 O ILE A 25 43.200 -2.922 4.295 1.00 0.00 O ATOM 395 CB ILE A 25 40.726 -3.706 2.217 1.00 0.00 C ATOM 396 CG1 ILE A 25 40.077 -2.409 1.712 1.00 0.00 C ATOM 397 CG2 ILE A 25 39.801 -4.897 1.942 1.00 0.00 C ATOM 398 CD1 ILE A 25 39.852 -2.479 0.196 1.00 0.00 C ATOM 0 H ILE A 25 38.943 -3.144 3.870 1.00 0.00 H new ATOM 0 HA ILE A 25 41.388 -4.595 4.050 1.00 0.00 H new ATOM 0 HB ILE A 25 41.673 -3.832 1.691 1.00 0.00 H new ATOM 0 HG12 ILE A 25 39.126 -2.249 2.220 1.00 0.00 H new ATOM 0 HG13 ILE A 25 40.714 -1.558 1.953 1.00 0.00 H new ATOM 0 HG21 ILE A 25 39.605 -4.966 0.872 1.00 0.00 H new ATOM 0 HG22 ILE A 25 40.279 -5.815 2.283 1.00 0.00 H new ATOM 0 HG23 ILE A 25 38.861 -4.758 2.475 1.00 0.00 H new ATOM 0 HD11 ILE A 25 39.391 -1.552 -0.147 1.00 0.00 H new ATOM 0 HD12 ILE A 25 40.809 -2.617 -0.308 1.00 0.00 H new ATOM 0 HD13 ILE A 25 39.196 -3.318 -0.036 1.00 0.00 H new ATOM 410 N LYS A 26 41.639 -1.313 4.148 1.00 0.00 N ATOM 411 CA LYS A 26 42.593 -0.243 4.430 1.00 0.00 C ATOM 412 C LYS A 26 43.214 -0.398 5.814 1.00 0.00 C ATOM 413 O LYS A 26 44.408 -0.152 5.989 1.00 0.00 O ATOM 414 CB LYS A 26 41.915 1.124 4.318 1.00 0.00 C ATOM 415 CG LYS A 26 41.367 1.332 2.901 1.00 0.00 C ATOM 416 CD LYS A 26 42.518 1.426 1.896 1.00 0.00 C ATOM 417 CE LYS A 26 41.967 1.858 0.536 1.00 0.00 C ATOM 418 NZ LYS A 26 43.092 2.284 -0.342 1.00 0.00 N ATOM 0 H LYS A 26 40.675 -1.004 4.023 1.00 0.00 H new ATOM 0 HA LYS A 26 43.389 -0.312 3.689 1.00 0.00 H new ATOM 0 HB2 LYS A 26 41.104 1.196 5.043 1.00 0.00 H new ATOM 0 HB3 LYS A 26 42.628 1.912 4.559 1.00 0.00 H new ATOM 0 HG2 LYS A 26 40.708 0.506 2.634 1.00 0.00 H new ATOM 0 HG3 LYS A 26 40.768 2.242 2.865 1.00 0.00 H new ATOM 0 HD2 LYS A 26 43.262 2.142 2.244 1.00 0.00 H new ATOM 0 HD3 LYS A 26 43.020 0.462 1.809 1.00 0.00 H new ATOM 0 HE2 LYS A 26 41.422 1.035 0.074 1.00 0.00 H new ATOM 0 HE3 LYS A 26 41.259 2.677 0.662 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 42.718 2.578 -1.267 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 43.593 3.082 0.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 43.751 1.490 -0.471 1.00 0.00 H new ATOM 432 N ILE A 27 42.408 -0.794 6.795 1.00 0.00 N ATOM 433 CA ILE A 27 42.916 -0.961 8.155 1.00 0.00 C ATOM 434 C ILE A 27 43.911 -2.120 8.231 1.00 0.00 C ATOM 435 O ILE A 27 44.980 -1.988 8.829 1.00 0.00 O ATOM 436 CB ILE A 27 41.753 -1.190 9.131 1.00 0.00 C ATOM 437 CG1 ILE A 27 40.786 -0.005 9.047 1.00 0.00 C ATOM 438 CG2 ILE A 27 42.280 -1.299 10.567 1.00 0.00 C ATOM 439 CD1 ILE A 27 39.541 -0.294 9.889 1.00 0.00 C ATOM 0 H ILE A 27 41.416 -1.003 6.679 1.00 0.00 H new ATOM 0 HA ILE A 27 43.440 -0.048 8.438 1.00 0.00 H new ATOM 0 HB ILE A 27 41.243 -2.115 8.864 1.00 0.00 H new ATOM 0 HG12 ILE A 27 41.275 0.902 9.403 1.00 0.00 H new ATOM 0 HG13 ILE A 27 40.502 0.172 8.010 1.00 0.00 H new ATOM 0 HG21 ILE A 27 41.446 -1.461 11.249 1.00 0.00 H new ATOM 0 HG22 ILE A 27 42.974 -2.136 10.637 1.00 0.00 H new ATOM 0 HG23 ILE A 27 42.795 -0.377 10.836 1.00 0.00 H new ATOM 0 HD11 ILE A 27 38.855 0.551 9.827 1.00 0.00 H new ATOM 0 HD12 ILE A 27 39.047 -1.190 9.513 1.00 0.00 H new ATOM 0 HD13 ILE A 27 39.832 -0.449 10.928 1.00 0.00 H new ATOM 451 N LEU A 28 43.562 -3.250 7.624 1.00 0.00 N ATOM 452 CA LEU A 28 44.403 -4.439 7.709 1.00 0.00 C ATOM 453 C LEU A 28 45.779 -4.172 7.110 1.00 0.00 C ATOM 454 O LEU A 28 46.800 -4.561 7.678 1.00 0.00 O ATOM 455 CB LEU A 28 43.736 -5.600 6.968 1.00 0.00 C ATOM 456 CG LEU A 28 44.542 -6.883 7.182 1.00 0.00 C ATOM 457 CD1 LEU A 28 44.381 -7.352 8.630 1.00 0.00 C ATOM 458 CD2 LEU A 28 44.028 -7.970 6.236 1.00 0.00 C ATOM 0 H LEU A 28 42.712 -3.367 7.073 1.00 0.00 H new ATOM 0 HA LEU A 28 44.526 -4.699 8.760 1.00 0.00 H new ATOM 0 HB2 LEU A 28 42.716 -5.736 7.329 1.00 0.00 H new ATOM 0 HB3 LEU A 28 43.670 -5.374 5.904 1.00 0.00 H new ATOM 0 HG LEU A 28 45.595 -6.689 6.978 1.00 0.00 H new ATOM 0 HD11 LEU A 28 44.955 -8.266 8.782 1.00 0.00 H new ATOM 0 HD12 LEU A 28 44.745 -6.578 9.306 1.00 0.00 H new ATOM 0 HD13 LEU A 28 43.328 -7.547 8.835 1.00 0.00 H new ATOM 0 HD21 LEU A 28 44.601 -8.885 6.387 1.00 0.00 H new ATOM 0 HD22 LEU A 28 42.975 -8.163 6.442 1.00 0.00 H new ATOM 0 HD23 LEU A 28 44.141 -7.637 5.204 1.00 0.00 H new ATOM 470 N ALA A 29 45.800 -3.506 5.961 1.00 0.00 N ATOM 471 CA ALA A 29 47.060 -3.193 5.295 1.00 0.00 C ATOM 472 C ALA A 29 47.871 -2.191 6.111 1.00 0.00 C ATOM 473 O ALA A 29 49.090 -2.315 6.232 1.00 0.00 O ATOM 474 CB ALA A 29 46.784 -2.615 3.906 1.00 0.00 C ATOM 0 H ALA A 29 44.967 -3.175 5.474 1.00 0.00 H new ATOM 0 HA ALA A 29 47.635 -4.114 5.202 1.00 0.00 H new ATOM 0 HB1 ALA A 29 47.729 -2.383 3.414 1.00 0.00 H new ATOM 0 HB2 ALA A 29 46.234 -3.344 3.311 1.00 0.00 H new ATOM 0 HB3 ALA A 29 46.192 -1.705 4.002 1.00 0.00 H new ATOM 480 N ALA A 30 47.185 -1.199 6.672 1.00 0.00 N ATOM 481 CA ALA A 30 47.846 -0.148 7.448 1.00 0.00 C ATOM 482 C ALA A 30 48.818 0.702 6.616 1.00 0.00 C ATOM 483 O ALA A 30 49.470 1.596 7.159 1.00 0.00 O ATOM 484 CB ALA A 30 48.605 -0.770 8.622 1.00 0.00 C ATOM 0 H ALA A 30 46.172 -1.099 6.605 1.00 0.00 H new ATOM 0 HA ALA A 30 47.058 0.516 7.802 1.00 0.00 H new ATOM 0 HB1 ALA A 30 49.095 0.016 9.196 1.00 0.00 H new ATOM 0 HB2 ALA A 30 47.906 -1.306 9.264 1.00 0.00 H new ATOM 0 HB3 ALA A 30 49.355 -1.464 8.243 1.00 0.00 H new ATOM 490 N SER A 31 48.906 0.461 5.305 1.00 0.00 N ATOM 491 CA SER A 31 49.843 1.196 4.464 1.00 0.00 C ATOM 492 C SER A 31 49.571 2.695 4.535 1.00 0.00 C ATOM 493 O SER A 31 50.499 3.501 4.606 1.00 0.00 O ATOM 494 CB SER A 31 49.725 0.724 3.014 1.00 0.00 C ATOM 495 OG SER A 31 49.895 -0.686 2.968 1.00 0.00 O ATOM 0 H SER A 31 48.344 -0.232 4.810 1.00 0.00 H new ATOM 0 HA SER A 31 50.852 1.005 4.829 1.00 0.00 H new ATOM 0 HB2 SER A 31 48.752 0.999 2.607 1.00 0.00 H new ATOM 0 HB3 SER A 31 50.478 1.214 2.397 1.00 0.00 H new ATOM 0 HG SER A 31 49.819 -0.995 2.041 1.00 0.00 H new ATOM 501 N ALA A 32 48.295 3.065 4.551 1.00 0.00 N ATOM 502 CA ALA A 32 47.922 4.475 4.570 1.00 0.00 C ATOM 503 C ALA A 32 48.442 5.158 5.831 1.00 0.00 C ATOM 504 O ALA A 32 49.040 6.231 5.761 1.00 0.00 O ATOM 505 CB ALA A 32 46.400 4.614 4.505 1.00 0.00 C ATOM 0 H ALA A 32 47.508 2.416 4.551 1.00 0.00 H new ATOM 0 HA ALA A 32 48.371 4.957 3.701 1.00 0.00 H new ATOM 0 HB1 ALA A 32 46.130 5.670 4.520 1.00 0.00 H new ATOM 0 HB2 ALA A 32 46.032 4.158 3.586 1.00 0.00 H new ATOM 0 HB3 ALA A 32 45.952 4.113 5.363 1.00 0.00 H new ATOM 511 N LEU A 33 48.239 4.523 6.981 1.00 0.00 N ATOM 512 CA LEU A 33 48.635 5.125 8.250 1.00 0.00 C ATOM 513 C LEU A 33 50.141 5.367 8.303 1.00 0.00 C ATOM 514 O LEU A 33 50.594 6.397 8.801 1.00 0.00 O ATOM 515 CB LEU A 33 48.222 4.220 9.413 1.00 0.00 C ATOM 516 CG LEU A 33 46.705 4.288 9.605 1.00 0.00 C ATOM 517 CD1 LEU A 33 46.019 3.335 8.624 1.00 0.00 C ATOM 518 CD2 LEU A 33 46.355 3.881 11.038 1.00 0.00 C ATOM 0 H LEU A 33 47.808 3.602 7.061 1.00 0.00 H new ATOM 0 HA LEU A 33 48.128 6.086 8.335 1.00 0.00 H new ATOM 0 HB2 LEU A 33 48.527 3.193 9.214 1.00 0.00 H new ATOM 0 HB3 LEU A 33 48.728 4.531 10.327 1.00 0.00 H new ATOM 0 HG LEU A 33 46.362 5.306 9.420 1.00 0.00 H new ATOM 0 HD11 LEU A 33 44.939 3.385 8.763 1.00 0.00 H new ATOM 0 HD12 LEU A 33 46.267 3.623 7.603 1.00 0.00 H new ATOM 0 HD13 LEU A 33 46.361 2.316 8.807 1.00 0.00 H new ATOM 0 HD21 LEU A 33 45.275 3.929 11.176 1.00 0.00 H new ATOM 0 HD22 LEU A 33 46.700 2.863 11.222 1.00 0.00 H new ATOM 0 HD23 LEU A 33 46.841 4.560 11.738 1.00 0.00 H new ATOM 530 N TRP A 34 50.913 4.415 7.788 1.00 0.00 N ATOM 531 CA TRP A 34 52.368 4.532 7.812 1.00 0.00 C ATOM 532 C TRP A 34 52.845 5.699 6.952 1.00 0.00 C ATOM 533 O TRP A 34 53.685 6.491 7.378 1.00 0.00 O ATOM 534 CB TRP A 34 53.002 3.235 7.308 1.00 0.00 C ATOM 535 CG TRP A 34 54.488 3.198 7.470 1.00 0.00 C ATOM 536 CD1 TRP A 34 55.382 3.296 6.460 1.00 0.00 C ATOM 537 CD2 TRP A 34 55.267 3.057 8.694 1.00 0.00 C ATOM 538 NE1 TRP A 34 56.660 3.224 6.984 1.00 0.00 N ATOM 539 CE2 TRP A 34 56.643 3.076 8.356 1.00 0.00 C ATOM 540 CE3 TRP A 34 54.919 2.916 10.049 1.00 0.00 C ATOM 541 CZ2 TRP A 34 57.636 2.959 9.331 1.00 0.00 C ATOM 542 CZ3 TRP A 34 55.914 2.798 11.030 1.00 0.00 C ATOM 543 CH2 TRP A 34 57.269 2.820 10.673 1.00 0.00 C ATOM 0 H TRP A 34 50.561 3.562 7.353 1.00 0.00 H new ATOM 0 HA TRP A 34 52.673 4.717 8.842 1.00 0.00 H new ATOM 0 HB2 TRP A 34 52.564 2.393 7.844 1.00 0.00 H new ATOM 0 HB3 TRP A 34 52.755 3.104 6.254 1.00 0.00 H new ATOM 0 HD1 TRP A 34 55.138 3.412 5.414 1.00 0.00 H new ATOM 0 HE1 TRP A 34 57.511 3.274 6.425 1.00 0.00 H new ATOM 0 HE3 TRP A 34 53.878 2.898 10.336 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 58.679 2.976 9.051 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 55.634 2.689 12.067 1.00 0.00 H new ATOM 0 HH2 TRP A 34 58.030 2.730 11.434 1.00 0.00 H new ATOM 554 N ALA A 35 52.305 5.799 5.741 1.00 0.00 N ATOM 555 CA ALA A 35 52.730 6.837 4.808 1.00 0.00 C ATOM 556 C ALA A 35 52.411 8.231 5.343 1.00 0.00 C ATOM 557 O ALA A 35 53.216 9.153 5.211 1.00 0.00 O ATOM 558 CB ALA A 35 52.035 6.639 3.459 1.00 0.00 C ATOM 0 H ALA A 35 51.578 5.179 5.385 1.00 0.00 H new ATOM 0 HA ALA A 35 53.810 6.755 4.685 1.00 0.00 H new ATOM 0 HB1 ALA A 35 52.356 7.417 2.767 1.00 0.00 H new ATOM 0 HB2 ALA A 35 52.298 5.662 3.054 1.00 0.00 H new ATOM 0 HB3 ALA A 35 50.955 6.697 3.594 1.00 0.00 H new ATOM 564 N ALA A 36 51.236 8.379 5.944 1.00 0.00 N ATOM 565 CA ALA A 36 50.813 9.674 6.466 1.00 0.00 C ATOM 566 C ALA A 36 51.773 10.177 7.540 1.00 0.00 C ATOM 567 O ALA A 36 52.040 11.375 7.629 1.00 0.00 O ATOM 568 CB ALA A 36 49.404 9.562 7.054 1.00 0.00 C ATOM 0 H ALA A 36 50.563 7.625 6.082 1.00 0.00 H new ATOM 0 HA ALA A 36 50.814 10.387 5.641 1.00 0.00 H new ATOM 0 HB1 ALA A 36 49.094 10.532 7.442 1.00 0.00 H new ATOM 0 HB2 ALA A 36 48.710 9.243 6.277 1.00 0.00 H new ATOM 0 HB3 ALA A 36 49.404 8.831 7.862 1.00 0.00 H new ATOM 574 N ALA A 37 52.284 9.263 8.359 1.00 0.00 N ATOM 575 CA ALA A 37 53.203 9.639 9.427 1.00 0.00 C ATOM 576 C ALA A 37 54.504 10.199 8.858 1.00 0.00 C ATOM 577 O ALA A 37 55.062 11.159 9.388 1.00 0.00 O ATOM 578 CB ALA A 37 53.511 8.421 10.302 1.00 0.00 C ATOM 0 H ALA A 37 52.080 8.265 8.305 1.00 0.00 H new ATOM 0 HA ALA A 37 52.726 10.413 10.028 1.00 0.00 H new ATOM 0 HB1 ALA A 37 54.198 8.709 11.098 1.00 0.00 H new ATOM 0 HB2 ALA A 37 52.587 8.044 10.740 1.00 0.00 H new ATOM 0 HB3 ALA A 37 53.968 7.641 9.693 1.00 0.00 H new ATOM 584 N TRP A 38 54.983 9.593 7.776 1.00 0.00 N ATOM 585 CA TRP A 38 56.240 10.013 7.164 1.00 0.00 C ATOM 586 C TRP A 38 56.184 11.474 6.729 1.00 0.00 C ATOM 587 O TRP A 38 57.167 12.204 6.851 1.00 0.00 O ATOM 588 CB TRP A 38 56.549 9.133 5.952 1.00 0.00 C ATOM 589 CG TRP A 38 57.923 9.342 5.401 1.00 0.00 C ATOM 590 CD1 TRP A 38 58.215 10.063 4.294 1.00 0.00 C ATOM 591 CD2 TRP A 38 59.194 8.841 5.909 1.00 0.00 C ATOM 592 NE1 TRP A 38 59.582 10.037 4.090 1.00 0.00 N ATOM 593 CE2 TRP A 38 60.231 9.297 5.058 1.00 0.00 C ATOM 594 CE3 TRP A 38 59.545 8.045 7.014 1.00 0.00 C ATOM 595 CZ2 TRP A 38 61.568 8.972 5.296 1.00 0.00 C ATOM 596 CZ3 TRP A 38 60.888 7.717 7.255 1.00 0.00 C ATOM 597 CH2 TRP A 38 61.897 8.178 6.400 1.00 0.00 C ATOM 0 H TRP A 38 54.523 8.813 7.306 1.00 0.00 H new ATOM 0 HA TRP A 38 57.028 9.906 7.910 1.00 0.00 H new ATOM 0 HB2 TRP A 38 56.434 8.086 6.234 1.00 0.00 H new ATOM 0 HB3 TRP A 38 55.817 9.335 5.170 1.00 0.00 H new ATOM 0 HD1 TRP A 38 57.497 10.575 3.671 1.00 0.00 H new ATOM 0 HE1 TRP A 38 60.054 10.508 3.318 1.00 0.00 H new ATOM 0 HE3 TRP A 38 58.776 7.684 7.681 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 62.342 9.331 4.633 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 61.146 7.104 8.106 1.00 0.00 H new ATOM 0 HH2 TRP A 38 62.928 7.921 6.593 1.00 0.00 H new ATOM 608 N HIS A 39 55.030 11.899 6.221 1.00 0.00 N ATOM 609 CA HIS A 39 54.878 13.259 5.709 1.00 0.00 C ATOM 610 C HIS A 39 54.043 14.110 6.659 1.00 0.00 C ATOM 611 O HIS A 39 53.162 13.604 7.353 1.00 0.00 O ATOM 612 CB HIS A 39 54.203 13.225 4.337 1.00 0.00 C ATOM 613 CG HIS A 39 55.014 12.519 3.284 1.00 0.00 C ATOM 614 ND1 HIS A 39 54.827 11.180 2.980 1.00 0.00 N ATOM 615 CD2 HIS A 39 56.019 12.955 2.454 1.00 0.00 C ATOM 616 CE1 HIS A 39 55.696 10.859 2.006 1.00 0.00 C ATOM 617 NE2 HIS A 39 56.448 11.904 1.648 1.00 0.00 N ATOM 0 H HIS A 39 54.190 11.325 6.153 1.00 0.00 H new ATOM 0 HA HIS A 39 55.870 13.702 5.623 1.00 0.00 H new ATOM 0 HB2 HIS A 39 53.235 12.732 4.430 1.00 0.00 H new ATOM 0 HB3 HIS A 39 54.010 14.247 4.011 1.00 0.00 H new ATOM 0 HD2 HIS A 39 56.415 13.959 2.431 1.00 0.00 H new ATOM 0 HE1 HIS A 39 55.777 9.876 1.566 1.00 0.00 H new ATOM 0 HE2 HIS A 39 57.179 11.927 0.937 1.00 0.00 H new ATOM 625 N GLY A 40 54.328 15.408 6.688 1.00 0.00 N ATOM 626 CA GLY A 40 53.582 16.324 7.544 1.00 0.00 C ATOM 627 C GLY A 40 54.089 16.272 8.982 1.00 0.00 C ATOM 628 O GLY A 40 53.303 16.328 9.928 1.00 0.00 O ATOM 0 H GLY A 40 55.064 15.847 6.134 1.00 0.00 H new ATOM 0 HA2 GLY A 40 53.673 17.340 7.160 1.00 0.00 H new ATOM 0 HA3 GLY A 40 52.523 16.068 7.520 1.00 0.00 H new ATOM 632 N GLN A 41 55.403 16.167 9.139 1.00 0.00 N ATOM 633 CA GLN A 41 56.001 16.128 10.470 1.00 0.00 C ATOM 634 C GLN A 41 55.619 17.367 11.280 1.00 0.00 C ATOM 635 O GLN A 41 55.406 17.284 12.489 1.00 0.00 O ATOM 636 CB GLN A 41 57.524 16.045 10.355 1.00 0.00 C ATOM 637 CG GLN A 41 57.916 14.720 9.696 1.00 0.00 C ATOM 638 CD GLN A 41 59.428 14.649 9.490 1.00 0.00 C ATOM 639 OE1 GLN A 41 60.116 15.672 9.517 1.00 0.00 O ATOM 640 NE2 GLN A 41 59.992 13.491 9.280 1.00 0.00 N ATOM 0 H GLN A 41 56.070 16.108 8.370 1.00 0.00 H new ATOM 0 HA GLN A 41 55.622 15.245 10.985 1.00 0.00 H new ATOM 0 HB2 GLN A 41 57.901 16.881 9.766 1.00 0.00 H new ATOM 0 HB3 GLN A 41 57.978 16.120 11.343 1.00 0.00 H new ATOM 0 HG2 GLN A 41 57.589 13.887 10.318 1.00 0.00 H new ATOM 0 HG3 GLN A 41 57.408 14.620 8.737 1.00 0.00 H new ATOM 0 HE21 GLN A 41 59.424 12.644 9.257 1.00 0.00 H new ATOM 0 HE22 GLN A 41 61.000 13.433 9.139 1.00 0.00 H new ATOM 649 N LYS A 42 55.534 18.516 10.609 1.00 0.00 N ATOM 650 CA LYS A 42 55.164 19.764 11.272 1.00 0.00 C ATOM 651 C LYS A 42 53.924 20.371 10.612 1.00 0.00 C ATOM 652 O LYS A 42 53.611 20.028 9.471 1.00 0.00 O ATOM 653 CB LYS A 42 56.326 20.759 11.196 1.00 0.00 C ATOM 654 CG LYS A 42 56.697 21.011 9.733 1.00 0.00 C ATOM 655 CD LYS A 42 57.777 22.093 9.656 1.00 0.00 C ATOM 656 CE LYS A 42 59.154 21.455 9.856 1.00 0.00 C ATOM 657 NZ LYS A 42 59.600 20.824 8.582 1.00 0.00 N ATOM 0 H LYS A 42 55.716 18.607 9.610 1.00 0.00 H new ATOM 0 HA LYS A 42 54.939 19.549 12.317 1.00 0.00 H new ATOM 0 HB2 LYS A 42 56.046 21.696 11.677 1.00 0.00 H new ATOM 0 HB3 LYS A 42 57.188 20.368 11.737 1.00 0.00 H new ATOM 0 HG2 LYS A 42 57.057 20.090 9.275 1.00 0.00 H new ATOM 0 HG3 LYS A 42 55.816 21.322 9.172 1.00 0.00 H new ATOM 0 HD2 LYS A 42 57.734 22.596 8.690 1.00 0.00 H new ATOM 0 HD3 LYS A 42 57.602 22.852 10.419 1.00 0.00 H new ATOM 0 HE2 LYS A 42 59.874 22.210 10.172 1.00 0.00 H new ATOM 0 HE3 LYS A 42 59.108 20.707 10.648 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 60.182 19.989 8.794 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 58.769 20.535 8.028 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 60.161 21.507 8.034 1.00 0.00 H new ATOM 671 N PRO A 43 53.215 21.254 11.284 1.00 0.00 N ATOM 672 CA PRO A 43 52.000 21.890 10.696 1.00 0.00 C ATOM 673 C PRO A 43 52.347 23.093 9.825 1.00 0.00 C ATOM 674 O PRO A 43 51.684 23.358 8.822 1.00 0.00 O ATOM 675 CB PRO A 43 51.194 22.315 11.923 1.00 0.00 C ATOM 676 CG PRO A 43 52.207 22.596 12.981 1.00 0.00 C ATOM 677 CD PRO A 43 53.446 21.756 12.656 1.00 0.00 C ATOM 0 HA PRO A 43 51.457 21.214 10.035 1.00 0.00 H new ATOM 0 HB2 PRO A 43 50.591 23.198 11.711 1.00 0.00 H new ATOM 0 HB3 PRO A 43 50.508 21.528 12.235 1.00 0.00 H new ATOM 0 HG2 PRO A 43 52.456 23.657 13.003 1.00 0.00 H new ATOM 0 HG3 PRO A 43 51.816 22.340 13.966 1.00 0.00 H new ATOM 0 HD2 PRO A 43 54.355 22.355 12.710 1.00 0.00 H new ATOM 0 HD3 PRO A 43 53.563 20.935 13.363 1.00 0.00 H new ATOM 685 N GLY A 44 53.389 23.818 10.217 1.00 0.00 N ATOM 686 CA GLY A 44 53.817 24.994 9.465 1.00 0.00 C ATOM 687 C GLY A 44 52.916 26.198 9.739 1.00 0.00 C ATOM 688 O GLY A 44 52.682 27.018 8.851 1.00 0.00 O ATOM 0 H GLY A 44 53.950 23.615 11.045 1.00 0.00 H new ATOM 0 HA2 GLY A 44 54.845 25.241 9.730 1.00 0.00 H new ATOM 0 HA3 GLY A 44 53.808 24.768 8.399 1.00 0.00 H new ATOM 692 N THR A 45 52.412 26.303 10.967 1.00 0.00 N ATOM 693 CA THR A 45 51.546 27.417 11.346 1.00 0.00 C ATOM 694 C THR A 45 52.083 28.106 12.597 1.00 0.00 C ATOM 695 O THR A 45 52.903 27.543 13.322 1.00 0.00 O ATOM 696 CB THR A 45 50.124 26.914 11.611 1.00 0.00 C ATOM 697 OG1 THR A 45 50.139 26.017 12.712 1.00 0.00 O ATOM 698 CG2 THR A 45 49.587 26.196 10.370 1.00 0.00 C ATOM 0 H THR A 45 52.588 25.632 11.715 1.00 0.00 H new ATOM 0 HA THR A 45 51.528 28.133 10.524 1.00 0.00 H new ATOM 0 HB THR A 45 49.478 27.762 11.840 1.00 0.00 H new ATOM 0 HG1 THR A 45 49.229 25.695 12.884 1.00 0.00 H new ATOM 0 HG21 THR A 45 48.575 25.840 10.565 1.00 0.00 H new ATOM 0 HG22 THR A 45 49.573 26.887 9.527 1.00 0.00 H new ATOM 0 HG23 THR A 45 50.230 25.348 10.133 1.00 0.00 H new ATOM 706 N HIS A 46 51.614 29.325 12.843 1.00 0.00 N ATOM 707 CA HIS A 46 52.053 30.078 14.012 1.00 0.00 C ATOM 708 C HIS A 46 51.285 29.635 15.253 1.00 0.00 C ATOM 709 O HIS A 46 50.078 29.810 15.274 1.00 0.00 O ATOM 710 CB HIS A 46 51.833 31.574 13.782 1.00 0.00 C ATOM 711 CG HIS A 46 52.682 32.140 12.676 1.00 0.00 C ATOM 712 ND1 HIS A 46 52.236 32.215 11.366 1.00 0.00 N ATOM 713 CD2 HIS A 46 53.952 32.662 12.670 1.00 0.00 C ATOM 714 CE1 HIS A 46 53.220 32.764 10.633 1.00 0.00 C ATOM 715 NE2 HIS A 46 54.290 33.055 11.377 1.00 0.00 N ATOM 716 OXT HIS A 46 51.916 29.126 16.166 1.00 0.00 O ATOM 0 H HIS A 46 50.936 29.809 12.254 1.00 0.00 H new ATOM 0 HA HIS A 46 53.115 29.886 14.167 1.00 0.00 H new ATOM 0 HB2 HIS A 46 50.783 31.747 13.549 1.00 0.00 H new ATOM 0 HB3 HIS A 46 52.047 32.111 14.706 1.00 0.00 H new ATOM 0 HD2 HIS A 46 54.591 32.754 13.536 1.00 0.00 H new ATOM 0 HE1 HIS A 46 53.153 32.948 9.571 1.00 0.00 H new ATOM 0 HE2 HIS A 46 55.166 33.475 11.066 1.00 0.00 H new TER 724 HIS A 46