USER MOD reduce.3.24.130724 H: found=0, std=0, add=295, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 297 hydrogens (2 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 TYR N :NH3+ -145:sc= 1.09 (180deg=0.23) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ -151:sc= 0.358 (180deg=0.126!) USER MOD Single : A 13 SER OG : rot 59:sc= 0.833 USER MOD Single : A 18 ASN : amide:sc= 1.2 K(o=1.2,f=-0.0099) 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 23 SER OG : rot 81:sc= 1.28 USER MOD Single : A 26 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 27 TYR OH : rot 153:sc= 1.03 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0.35) USER MOD Single : A 32 THR OG1 : rot 71:sc= 0.494 USER MOD Single : A 34 GLN : amide:sc= -0.771 X(o=-0.77,f=-0.54) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 36.409 -4.382 -5.000 1.00 0.00 N ATOM 2 CA TYR A 1 35.669 -3.558 -4.011 1.00 0.00 C ATOM 3 C TYR A 1 34.399 -3.002 -4.643 1.00 0.00 C ATOM 4 O TYR A 1 34.318 -2.888 -5.866 1.00 0.00 O ATOM 5 CB TYR A 1 36.540 -2.403 -3.490 1.00 0.00 C ATOM 6 CG TYR A 1 37.700 -2.029 -4.390 1.00 0.00 C ATOM 7 CD1 TYR A 1 37.488 -1.440 -5.633 1.00 0.00 C ATOM 8 CD2 TYR A 1 39.011 -2.265 -3.992 1.00 0.00 C ATOM 9 CE1 TYR A 1 38.548 -1.100 -6.451 1.00 0.00 C ATOM 10 CE2 TYR A 1 40.074 -1.929 -4.805 1.00 0.00 C ATOM 11 CZ TYR A 1 39.837 -1.346 -6.032 1.00 0.00 C ATOM 12 OH TYR A 1 40.894 -1.015 -6.846 1.00 0.00 O ATOM 0 H1 TYR A 1 36.866 -5.180 -4.514 1.00 0.00 H new ATOM 0 H2 TYR A 1 35.746 -4.745 -5.715 1.00 0.00 H new ATOM 0 H3 TYR A 1 37.134 -3.799 -5.464 1.00 0.00 H new ATOM 0 HA TYR A 1 35.406 -4.196 -3.167 1.00 0.00 H new ATOM 0 HB2 TYR A 1 35.909 -1.525 -3.349 1.00 0.00 H new ATOM 0 HB3 TYR A 1 36.931 -2.675 -2.510 1.00 0.00 H new ATOM 0 HD1 TYR A 1 36.478 -1.246 -5.963 1.00 0.00 H new ATOM 0 HD2 TYR A 1 39.201 -2.719 -3.031 1.00 0.00 H new ATOM 0 HE1 TYR A 1 38.367 -0.644 -7.413 1.00 0.00 H new ATOM 0 HE2 TYR A 1 41.086 -2.122 -4.482 1.00 0.00 H new ATOM 0 HH TYR A 1 41.735 -1.252 -6.403 1.00 0.00 H new ATOM 24 N PRO A 2 33.388 -2.651 -3.824 1.00 0.00 N ATOM 25 CA PRO A 2 32.130 -2.088 -4.321 1.00 0.00 C ATOM 26 C PRO A 2 32.323 -0.709 -4.938 1.00 0.00 C ATOM 27 O PRO A 2 33.029 0.135 -4.388 1.00 0.00 O ATOM 28 CB PRO A 2 31.254 -1.989 -3.065 1.00 0.00 C ATOM 29 CG PRO A 2 32.220 -1.925 -1.937 1.00 0.00 C ATOM 30 CD PRO A 2 33.389 -2.772 -2.354 1.00 0.00 C ATOM 0 HA PRO A 2 31.696 -2.702 -5.110 1.00 0.00 H new ATOM 0 HB2 PRO A 2 30.619 -1.104 -3.094 1.00 0.00 H new ATOM 0 HB3 PRO A 2 30.594 -2.852 -2.973 1.00 0.00 H new ATOM 0 HG2 PRO A 2 32.530 -0.898 -1.745 1.00 0.00 H new ATOM 0 HG3 PRO A 2 31.773 -2.301 -1.017 1.00 0.00 H new ATOM 0 HD2 PRO A 2 34.322 -2.411 -1.921 1.00 0.00 H new ATOM 0 HD3 PRO A 2 33.269 -3.808 -2.035 1.00 0.00 H new ATOM 38 N ILE A 3 31.698 -0.492 -6.080 1.00 0.00 N ATOM 39 CA ILE A 3 31.756 0.798 -6.754 1.00 0.00 C ATOM 40 C ILE A 3 30.453 1.535 -6.563 1.00 0.00 C ATOM 41 O ILE A 3 30.412 2.725 -6.263 1.00 0.00 O ATOM 42 CB ILE A 3 31.987 0.659 -8.265 1.00 0.00 C ATOM 43 CG1 ILE A 3 32.538 -0.725 -8.620 1.00 0.00 C ATOM 44 CG2 ILE A 3 32.904 1.764 -8.731 1.00 0.00 C ATOM 45 CD1 ILE A 3 33.026 -0.845 -10.050 1.00 0.00 C ATOM 0 H ILE A 3 31.140 -1.195 -6.565 1.00 0.00 H new ATOM 0 HA ILE A 3 32.593 1.340 -6.315 1.00 0.00 H new ATOM 0 HB ILE A 3 31.033 0.754 -8.784 1.00 0.00 H new ATOM 0 HG12 ILE A 3 33.361 -0.962 -7.945 1.00 0.00 H new ATOM 0 HG13 ILE A 3 31.761 -1.469 -8.448 1.00 0.00 H new ATOM 0 HG21 ILE A 3 33.071 1.670 -9.804 1.00 0.00 H new ATOM 0 HG22 ILE A 3 32.447 2.730 -8.519 1.00 0.00 H new ATOM 0 HG23 ILE A 3 33.857 1.691 -8.207 1.00 0.00 H new ATOM 0 HD11 ILE A 3 33.401 -1.854 -10.223 1.00 0.00 H new ATOM 0 HD12 ILE A 3 32.202 -0.642 -10.734 1.00 0.00 H new ATOM 0 HD13 ILE A 3 33.827 -0.126 -10.223 1.00 0.00 H new ATOM 57 N LYS A 4 29.388 0.810 -6.789 1.00 0.00 N ATOM 58 CA LYS A 4 28.054 1.333 -6.605 1.00 0.00 C ATOM 59 C LYS A 4 27.208 0.350 -5.801 1.00 0.00 C ATOM 60 O LYS A 4 26.476 -0.464 -6.364 1.00 0.00 O ATOM 61 CB LYS A 4 27.425 1.600 -7.968 1.00 0.00 C ATOM 62 CG LYS A 4 27.213 3.076 -8.270 1.00 0.00 C ATOM 63 CD LYS A 4 26.160 3.688 -7.360 1.00 0.00 C ATOM 64 CE LYS A 4 24.969 4.193 -8.155 1.00 0.00 C ATOM 65 NZ LYS A 4 24.015 3.102 -8.483 1.00 0.00 N ATOM 0 H LYS A 4 29.418 -0.159 -7.106 1.00 0.00 H new ATOM 0 HA LYS A 4 28.103 2.269 -6.048 1.00 0.00 H new ATOM 0 HB2 LYS A 4 28.060 1.168 -8.741 1.00 0.00 H new ATOM 0 HB3 LYS A 4 26.465 1.087 -8.021 1.00 0.00 H new ATOM 0 HG2 LYS A 4 28.155 3.612 -8.149 1.00 0.00 H new ATOM 0 HG3 LYS A 4 26.910 3.195 -9.310 1.00 0.00 H new ATOM 0 HD2 LYS A 4 25.827 2.945 -6.635 1.00 0.00 H new ATOM 0 HD3 LYS A 4 26.598 4.511 -6.795 1.00 0.00 H new ATOM 0 HE2 LYS A 4 24.454 4.966 -7.584 1.00 0.00 H new ATOM 0 HE3 LYS A 4 25.319 4.658 -9.077 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 23.524 3.326 -9.372 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 24.534 2.207 -8.590 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 23.318 3.008 -7.717 1.00 0.00 H new ATOM 79 N PRO A 5 27.321 0.400 -4.464 1.00 0.00 N ATOM 80 CA PRO A 5 26.595 -0.500 -3.569 1.00 0.00 C ATOM 81 C PRO A 5 25.121 -0.124 -3.449 1.00 0.00 C ATOM 82 O PRO A 5 24.783 0.940 -2.929 1.00 0.00 O ATOM 83 CB PRO A 5 27.303 -0.329 -2.215 1.00 0.00 C ATOM 84 CG PRO A 5 28.478 0.562 -2.469 1.00 0.00 C ATOM 85 CD PRO A 5 28.160 1.338 -3.711 1.00 0.00 C ATOM 0 HA PRO A 5 26.604 -1.527 -3.935 1.00 0.00 H new ATOM 0 HB2 PRO A 5 26.632 0.112 -1.478 1.00 0.00 H new ATOM 0 HB3 PRO A 5 27.623 -1.293 -1.819 1.00 0.00 H new ATOM 0 HG2 PRO A 5 28.647 1.231 -1.626 1.00 0.00 H new ATOM 0 HG3 PRO A 5 29.388 -0.023 -2.599 1.00 0.00 H new ATOM 0 HD2 PRO A 5 27.632 2.265 -3.487 1.00 0.00 H new ATOM 0 HD3 PRO A 5 29.061 1.609 -4.262 1.00 0.00 H new ATOM 93 N GLU A 6 24.251 -0.994 -3.939 1.00 0.00 N ATOM 94 CA GLU A 6 22.815 -0.771 -3.853 1.00 0.00 C ATOM 95 C GLU A 6 22.162 -1.817 -2.955 1.00 0.00 C ATOM 96 O GLU A 6 20.978 -2.121 -3.102 1.00 0.00 O ATOM 97 CB GLU A 6 22.182 -0.814 -5.246 1.00 0.00 C ATOM 98 CG GLU A 6 21.410 0.443 -5.595 1.00 0.00 C ATOM 99 CD GLU A 6 22.143 1.322 -6.584 1.00 0.00 C ATOM 100 OE1 GLU A 6 21.958 1.137 -7.803 1.00 0.00 O ATOM 101 OE2 GLU A 6 22.907 2.212 -6.151 1.00 0.00 O ATOM 0 H GLU A 6 24.515 -1.864 -4.402 1.00 0.00 H new ATOM 0 HA GLU A 6 22.650 0.216 -3.420 1.00 0.00 H new ATOM 0 HB2 GLU A 6 22.965 -0.968 -5.988 1.00 0.00 H new ATOM 0 HB3 GLU A 6 21.512 -1.672 -5.306 1.00 0.00 H new ATOM 0 HG2 GLU A 6 20.441 0.166 -6.010 1.00 0.00 H new ATOM 0 HG3 GLU A 6 21.217 1.010 -4.685 1.00 0.00 H new ATOM 108 N ALA A 7 22.960 -2.353 -2.023 1.00 0.00 N ATOM 109 CA ALA A 7 22.522 -3.401 -1.092 1.00 0.00 C ATOM 110 C ALA A 7 22.280 -4.729 -1.818 1.00 0.00 C ATOM 111 O ALA A 7 21.475 -4.810 -2.743 1.00 0.00 O ATOM 112 CB ALA A 7 21.276 -2.975 -0.322 1.00 0.00 C ATOM 0 H ALA A 7 23.932 -2.071 -1.893 1.00 0.00 H new ATOM 0 HA ALA A 7 23.328 -3.552 -0.374 1.00 0.00 H new ATOM 0 HB1 ALA A 7 20.978 -3.773 0.358 1.00 0.00 H new ATOM 0 HB2 ALA A 7 21.492 -2.073 0.250 1.00 0.00 H new ATOM 0 HB3 ALA A 7 20.466 -2.775 -1.023 1.00 0.00 H new ATOM 118 N PRO A 8 22.970 -5.796 -1.388 1.00 0.00 N ATOM 119 CA PRO A 8 22.876 -7.112 -2.009 1.00 0.00 C ATOM 120 C PRO A 8 21.647 -7.872 -1.526 1.00 0.00 C ATOM 121 O PRO A 8 21.756 -8.853 -0.795 1.00 0.00 O ATOM 122 CB PRO A 8 24.169 -7.822 -1.560 1.00 0.00 C ATOM 123 CG PRO A 8 24.863 -6.888 -0.613 1.00 0.00 C ATOM 124 CD PRO A 8 23.879 -5.815 -0.247 1.00 0.00 C ATOM 0 HA PRO A 8 22.775 -7.052 -3.093 1.00 0.00 H new ATOM 0 HB2 PRO A 8 23.941 -8.770 -1.072 1.00 0.00 H new ATOM 0 HB3 PRO A 8 24.804 -8.048 -2.416 1.00 0.00 H new ATOM 0 HG2 PRO A 8 25.199 -7.421 0.276 1.00 0.00 H new ATOM 0 HG3 PRO A 8 25.748 -6.455 -1.079 1.00 0.00 H new ATOM 0 HD2 PRO A 8 23.356 -6.047 0.681 1.00 0.00 H new ATOM 0 HD3 PRO A 8 24.368 -4.851 -0.105 1.00 0.00 H new ATOM 132 N GLY A 9 20.475 -7.406 -1.930 1.00 0.00 N ATOM 133 CA GLY A 9 19.242 -8.021 -1.487 1.00 0.00 C ATOM 134 C GLY A 9 18.829 -7.510 -0.123 1.00 0.00 C ATOM 135 O GLY A 9 18.040 -8.152 0.574 1.00 0.00 O ATOM 0 H GLY A 9 20.356 -6.611 -2.558 1.00 0.00 H new ATOM 0 HA2 GLY A 9 18.451 -7.816 -2.209 1.00 0.00 H new ATOM 0 HA3 GLY A 9 19.366 -9.103 -1.449 1.00 0.00 H new ATOM 139 N GLU A 10 19.396 -6.359 0.249 1.00 0.00 N ATOM 140 CA GLU A 10 19.111 -5.687 1.515 1.00 0.00 C ATOM 141 C GLU A 10 19.636 -6.484 2.710 1.00 0.00 C ATOM 142 O GLU A 10 20.719 -6.195 3.226 1.00 0.00 O ATOM 143 CB GLU A 10 17.616 -5.409 1.659 1.00 0.00 C ATOM 144 CG GLU A 10 17.269 -3.936 1.571 1.00 0.00 C ATOM 145 CD GLU A 10 17.449 -3.221 2.890 1.00 0.00 C ATOM 146 OE1 GLU A 10 17.060 -3.784 3.932 1.00 0.00 O ATOM 147 OE2 GLU A 10 17.976 -2.091 2.892 1.00 0.00 O ATOM 0 H GLU A 10 20.074 -5.863 -0.330 1.00 0.00 H new ATOM 0 HA GLU A 10 19.637 -4.732 1.504 1.00 0.00 H new ATOM 0 HB2 GLU A 10 17.076 -5.949 0.881 1.00 0.00 H new ATOM 0 HB3 GLU A 10 17.271 -5.800 2.616 1.00 0.00 H new ATOM 0 HG2 GLU A 10 17.896 -3.462 0.816 1.00 0.00 H new ATOM 0 HG3 GLU A 10 16.236 -3.828 1.241 1.00 0.00 H new ATOM 154 N ASP A 11 18.869 -7.479 3.144 1.00 0.00 N ATOM 155 CA ASP A 11 19.260 -8.321 4.277 1.00 0.00 C ATOM 156 C ASP A 11 20.511 -9.123 3.933 1.00 0.00 C ATOM 157 O ASP A 11 21.415 -9.271 4.758 1.00 0.00 O ATOM 158 CB ASP A 11 18.116 -9.269 4.659 1.00 0.00 C ATOM 159 CG ASP A 11 18.398 -10.064 5.925 1.00 0.00 C ATOM 160 OD1 ASP A 11 18.824 -9.468 6.938 1.00 0.00 O ATOM 161 OD2 ASP A 11 18.167 -11.291 5.922 1.00 0.00 O ATOM 0 H ASP A 11 17.970 -7.725 2.729 1.00 0.00 H new ATOM 0 HA ASP A 11 19.478 -7.676 5.128 1.00 0.00 H new ATOM 0 HB2 ASP A 11 17.203 -8.690 4.796 1.00 0.00 H new ATOM 0 HB3 ASP A 11 17.934 -9.960 3.836 1.00 0.00 H new ATOM 166 N ALA A 12 20.539 -9.630 2.699 1.00 0.00 N ATOM 167 CA ALA A 12 21.691 -10.348 2.161 1.00 0.00 C ATOM 168 C ALA A 12 22.012 -11.600 2.977 1.00 0.00 C ATOM 169 O ALA A 12 21.149 -12.145 3.670 1.00 0.00 O ATOM 170 CB ALA A 12 22.902 -9.425 2.075 1.00 0.00 C ATOM 0 H ALA A 12 19.760 -9.553 2.045 1.00 0.00 H new ATOM 0 HA ALA A 12 21.435 -10.679 1.154 1.00 0.00 H new ATOM 0 HB1 ALA A 12 23.752 -9.976 1.672 1.00 0.00 H new ATOM 0 HB2 ALA A 12 22.672 -8.583 1.421 1.00 0.00 H new ATOM 0 HB3 ALA A 12 23.149 -9.055 3.070 1.00 0.00 H new ATOM 176 N SER A 13 23.247 -12.061 2.872 1.00 0.00 N ATOM 177 CA SER A 13 23.691 -13.244 3.589 1.00 0.00 C ATOM 178 C SER A 13 24.884 -12.906 4.480 1.00 0.00 C ATOM 179 O SER A 13 25.660 -12.005 4.164 1.00 0.00 O ATOM 180 CB SER A 13 24.071 -14.339 2.587 1.00 0.00 C ATOM 181 OG SER A 13 23.808 -13.923 1.251 1.00 0.00 O ATOM 0 H SER A 13 23.966 -11.629 2.291 1.00 0.00 H new ATOM 0 HA SER A 13 22.879 -13.604 4.221 1.00 0.00 H new ATOM 0 HB2 SER A 13 25.128 -14.584 2.694 1.00 0.00 H new ATOM 0 HB3 SER A 13 23.510 -15.247 2.806 1.00 0.00 H new ATOM 0 HG SER A 13 24.321 -13.112 1.054 1.00 0.00 H new ATOM 187 N PRO A 14 25.040 -13.614 5.613 1.00 0.00 N ATOM 188 CA PRO A 14 26.174 -13.417 6.526 1.00 0.00 C ATOM 189 C PRO A 14 27.517 -13.553 5.814 1.00 0.00 C ATOM 190 O PRO A 14 27.661 -14.357 4.892 1.00 0.00 O ATOM 191 CB PRO A 14 25.995 -14.528 7.565 1.00 0.00 C ATOM 192 CG PRO A 14 24.540 -14.836 7.532 1.00 0.00 C ATOM 193 CD PRO A 14 24.123 -14.659 6.101 1.00 0.00 C ATOM 0 HA PRO A 14 26.183 -12.416 6.958 1.00 0.00 H new ATOM 0 HB2 PRO A 14 26.592 -15.405 7.316 1.00 0.00 H new ATOM 0 HB3 PRO A 14 26.309 -14.200 8.556 1.00 0.00 H new ATOM 0 HG2 PRO A 14 24.347 -15.853 7.874 1.00 0.00 H new ATOM 0 HG3 PRO A 14 23.983 -14.168 8.188 1.00 0.00 H new ATOM 0 HD2 PRO A 14 24.227 -15.584 5.533 1.00 0.00 H new ATOM 0 HD3 PRO A 14 23.081 -14.351 6.020 1.00 0.00 H new ATOM 201 N GLU A 15 28.473 -12.722 6.230 1.00 0.00 N ATOM 202 CA GLU A 15 29.824 -12.681 5.659 1.00 0.00 C ATOM 203 C GLU A 15 29.816 -11.972 4.311 1.00 0.00 C ATOM 204 O GLU A 15 30.668 -11.137 4.038 1.00 0.00 O ATOM 205 CB GLU A 15 30.445 -14.080 5.533 1.00 0.00 C ATOM 206 CG GLU A 15 31.883 -14.146 6.023 1.00 0.00 C ATOM 207 CD GLU A 15 32.211 -13.048 7.017 1.00 0.00 C ATOM 208 OE1 GLU A 15 31.849 -13.183 8.203 1.00 0.00 O ATOM 209 OE2 GLU A 15 32.831 -12.037 6.613 1.00 0.00 O ATOM 0 H GLU A 15 28.331 -12.049 6.983 1.00 0.00 H new ATOM 0 HA GLU A 15 30.448 -12.115 6.350 1.00 0.00 H new ATOM 0 HB2 GLU A 15 29.842 -14.790 6.100 1.00 0.00 H new ATOM 0 HB3 GLU A 15 30.409 -14.393 4.490 1.00 0.00 H new ATOM 0 HG2 GLU A 15 32.061 -15.116 6.487 1.00 0.00 H new ATOM 0 HG3 GLU A 15 32.557 -14.072 5.170 1.00 0.00 H new ATOM 216 N GLU A 16 28.837 -12.289 3.490 1.00 0.00 N ATOM 217 CA GLU A 16 28.650 -11.622 2.215 1.00 0.00 C ATOM 218 C GLU A 16 28.269 -10.169 2.463 1.00 0.00 C ATOM 219 O GLU A 16 28.945 -9.241 2.007 1.00 0.00 O ATOM 220 CB GLU A 16 27.557 -12.334 1.424 1.00 0.00 C ATOM 221 CG GLU A 16 27.209 -11.664 0.105 1.00 0.00 C ATOM 222 CD GLU A 16 25.719 -11.653 -0.165 1.00 0.00 C ATOM 223 OE1 GLU A 16 24.936 -11.606 0.803 1.00 0.00 O ATOM 224 OE2 GLU A 16 25.319 -11.704 -1.348 1.00 0.00 O ATOM 0 H GLU A 16 28.148 -13.015 3.686 1.00 0.00 H new ATOM 0 HA GLU A 16 29.574 -11.653 1.638 1.00 0.00 H new ATOM 0 HB2 GLU A 16 27.875 -13.358 1.226 1.00 0.00 H new ATOM 0 HB3 GLU A 16 26.658 -12.392 2.038 1.00 0.00 H new ATOM 0 HG2 GLU A 16 27.581 -10.640 0.112 1.00 0.00 H new ATOM 0 HG3 GLU A 16 27.718 -12.182 -0.707 1.00 0.00 H new ATOM 231 N LEU A 17 27.196 -9.987 3.223 1.00 0.00 N ATOM 232 CA LEU A 17 26.749 -8.662 3.613 1.00 0.00 C ATOM 233 C LEU A 17 27.765 -8.022 4.550 1.00 0.00 C ATOM 234 O LEU A 17 27.935 -6.814 4.544 1.00 0.00 O ATOM 235 CB LEU A 17 25.362 -8.729 4.279 1.00 0.00 C ATOM 236 CG LEU A 17 25.322 -8.403 5.774 1.00 0.00 C ATOM 237 CD1 LEU A 17 24.436 -7.191 6.033 1.00 0.00 C ATOM 238 CD2 LEU A 17 24.832 -9.608 6.570 1.00 0.00 C ATOM 0 H LEU A 17 26.618 -10.747 3.582 1.00 0.00 H new ATOM 0 HA LEU A 17 26.664 -8.046 2.718 1.00 0.00 H new ATOM 0 HB2 LEU A 17 24.697 -8.040 3.759 1.00 0.00 H new ATOM 0 HB3 LEU A 17 24.959 -9.731 4.134 1.00 0.00 H new ATOM 0 HG LEU A 17 26.333 -8.164 6.102 1.00 0.00 H new ATOM 0 HD11 LEU A 17 24.419 -6.974 7.101 1.00 0.00 H new ATOM 0 HD12 LEU A 17 24.831 -6.330 5.494 1.00 0.00 H new ATOM 0 HD13 LEU A 17 23.423 -7.401 5.690 1.00 0.00 H new ATOM 0 HD21 LEU A 17 24.810 -9.359 7.631 1.00 0.00 H new ATOM 0 HD22 LEU A 17 23.829 -9.879 6.240 1.00 0.00 H new ATOM 0 HD23 LEU A 17 25.506 -10.449 6.409 1.00 0.00 H new ATOM 250 N ASN A 18 28.457 -8.846 5.333 1.00 0.00 N ATOM 251 CA ASN A 18 29.462 -8.347 6.271 1.00 0.00 C ATOM 252 C ASN A 18 30.667 -7.792 5.518 1.00 0.00 C ATOM 253 O ASN A 18 31.180 -6.716 5.843 1.00 0.00 O ATOM 254 CB ASN A 18 29.913 -9.461 7.224 1.00 0.00 C ATOM 255 CG ASN A 18 31.067 -9.034 8.112 1.00 0.00 C ATOM 256 OD1 ASN A 18 30.962 -8.067 8.868 1.00 0.00 O ATOM 257 ND2 ASN A 18 32.175 -9.754 8.039 1.00 0.00 N ATOM 0 H ASN A 18 28.342 -9.859 5.338 1.00 0.00 H new ATOM 0 HA ASN A 18 29.010 -7.546 6.856 1.00 0.00 H new ATOM 0 HB2 ASN A 18 29.072 -9.764 7.847 1.00 0.00 H new ATOM 0 HB3 ASN A 18 30.210 -10.334 6.643 1.00 0.00 H new ATOM 0 HD21 ASN A 18 32.978 -9.515 8.621 1.00 0.00 H new ATOM 0 HD22 ASN A 18 32.226 -10.548 7.401 1.00 0.00 H new ATOM 264 N ARG A 19 31.102 -8.527 4.503 1.00 0.00 N ATOM 265 CA ARG A 19 32.235 -8.108 3.690 1.00 0.00 C ATOM 266 C ARG A 19 31.924 -6.794 2.994 1.00 0.00 C ATOM 267 O ARG A 19 32.670 -5.819 3.110 1.00 0.00 O ATOM 268 CB ARG A 19 32.570 -9.176 2.649 1.00 0.00 C ATOM 269 CG ARG A 19 33.850 -9.943 2.951 1.00 0.00 C ATOM 270 CD ARG A 19 33.575 -11.415 3.224 1.00 0.00 C ATOM 271 NE ARG A 19 34.749 -12.247 2.979 1.00 0.00 N ATOM 272 CZ ARG A 19 35.428 -12.883 3.932 1.00 0.00 C ATOM 273 NH1 ARG A 19 35.040 -12.808 5.201 1.00 0.00 N ATOM 274 NH2 ARG A 19 36.493 -13.604 3.610 1.00 0.00 N ATOM 0 H ARG A 19 30.687 -9.416 4.223 1.00 0.00 H new ATOM 0 HA ARG A 19 33.096 -7.971 4.345 1.00 0.00 H new ATOM 0 HB2 ARG A 19 31.741 -9.881 2.584 1.00 0.00 H new ATOM 0 HB3 ARG A 19 32.663 -8.702 1.672 1.00 0.00 H new ATOM 0 HG2 ARG A 19 34.536 -9.851 2.109 1.00 0.00 H new ATOM 0 HG3 ARG A 19 34.345 -9.499 3.815 1.00 0.00 H new ATOM 0 HD2 ARG A 19 33.254 -11.538 4.258 1.00 0.00 H new ATOM 0 HD3 ARG A 19 32.753 -11.753 2.593 1.00 0.00 H new ATOM 0 HE ARG A 19 35.070 -12.348 2.016 1.00 0.00 H new ATOM 0 HH11 ARG A 19 34.217 -12.260 5.451 1.00 0.00 H new ATOM 0 HH12 ARG A 19 35.566 -13.298 5.925 1.00 0.00 H new ATOM 0 HH21 ARG A 19 36.789 -13.670 2.636 1.00 0.00 H new ATOM 0 HH22 ARG A 19 37.016 -14.093 4.336 1.00 0.00 H new ATOM 288 N TYR A 20 30.798 -6.771 2.291 1.00 0.00 N ATOM 289 CA TYR A 20 30.359 -5.578 1.582 1.00 0.00 C ATOM 290 C TYR A 20 30.079 -4.446 2.571 1.00 0.00 C ATOM 291 O TYR A 20 30.249 -3.274 2.244 1.00 0.00 O ATOM 292 CB TYR A 20 29.118 -5.906 0.731 1.00 0.00 C ATOM 293 CG TYR A 20 27.935 -4.988 0.944 1.00 0.00 C ATOM 294 CD1 TYR A 20 27.047 -5.203 1.991 1.00 0.00 C ATOM 295 CD2 TYR A 20 27.708 -3.912 0.098 1.00 0.00 C ATOM 296 CE1 TYR A 20 25.966 -4.368 2.192 1.00 0.00 C ATOM 297 CE2 TYR A 20 26.628 -3.072 0.290 1.00 0.00 C ATOM 298 CZ TYR A 20 25.760 -3.303 1.337 1.00 0.00 C ATOM 299 OH TYR A 20 24.682 -2.469 1.523 1.00 0.00 O ATOM 0 H TYR A 20 30.171 -7.570 2.197 1.00 0.00 H new ATOM 0 HA TYR A 20 31.151 -5.241 0.912 1.00 0.00 H new ATOM 0 HB2 TYR A 20 29.399 -5.873 -0.322 1.00 0.00 H new ATOM 0 HB3 TYR A 20 28.808 -6.929 0.947 1.00 0.00 H new ATOM 0 HD1 TYR A 20 27.205 -6.037 2.659 1.00 0.00 H new ATOM 0 HD2 TYR A 20 28.386 -3.728 -0.723 1.00 0.00 H new ATOM 0 HE1 TYR A 20 25.286 -4.546 3.012 1.00 0.00 H new ATOM 0 HE2 TYR A 20 26.464 -2.238 -0.377 1.00 0.00 H new ATOM 0 HH TYR A 20 24.686 -1.771 0.835 1.00 0.00 H new ATOM 309 N TYR A 21 29.670 -4.821 3.778 1.00 0.00 N ATOM 310 CA TYR A 21 29.343 -3.870 4.837 1.00 0.00 C ATOM 311 C TYR A 21 30.527 -2.983 5.162 1.00 0.00 C ATOM 312 O TYR A 21 30.471 -1.766 5.000 1.00 0.00 O ATOM 313 CB TYR A 21 28.927 -4.618 6.100 1.00 0.00 C ATOM 314 CG TYR A 21 27.869 -3.915 6.903 1.00 0.00 C ATOM 315 CD1 TYR A 21 26.547 -3.892 6.482 1.00 0.00 C ATOM 316 CD2 TYR A 21 28.195 -3.276 8.088 1.00 0.00 C ATOM 317 CE1 TYR A 21 25.578 -3.249 7.224 1.00 0.00 C ATOM 318 CE2 TYR A 21 27.238 -2.631 8.835 1.00 0.00 C ATOM 319 CZ TYR A 21 25.926 -2.619 8.399 1.00 0.00 C ATOM 320 OH TYR A 21 24.957 -1.983 9.140 1.00 0.00 O ATOM 0 H TYR A 21 29.555 -5.797 4.052 1.00 0.00 H new ATOM 0 HA TYR A 21 28.522 -3.247 4.482 1.00 0.00 H new ATOM 0 HB2 TYR A 21 28.561 -5.606 5.821 1.00 0.00 H new ATOM 0 HB3 TYR A 21 29.806 -4.769 6.727 1.00 0.00 H new ATOM 0 HD1 TYR A 21 26.273 -4.384 5.561 1.00 0.00 H new ATOM 0 HD2 TYR A 21 29.219 -3.285 8.431 1.00 0.00 H new ATOM 0 HE1 TYR A 21 24.552 -3.239 6.886 1.00 0.00 H new ATOM 0 HE2 TYR A 21 27.509 -2.137 9.756 1.00 0.00 H new ATOM 0 HH TYR A 21 25.363 -1.589 9.940 1.00 0.00 H new ATOM 330 N ALA A 22 31.600 -3.603 5.621 1.00 0.00 N ATOM 331 CA ALA A 22 32.777 -2.858 6.023 1.00 0.00 C ATOM 332 C ALA A 22 33.466 -2.233 4.814 1.00 0.00 C ATOM 333 O ALA A 22 34.095 -1.179 4.923 1.00 0.00 O ATOM 334 CB ALA A 22 33.720 -3.754 6.803 1.00 0.00 C ATOM 0 H ALA A 22 31.679 -4.615 5.724 1.00 0.00 H new ATOM 0 HA ALA A 22 32.470 -2.041 6.676 1.00 0.00 H new ATOM 0 HB1 ALA A 22 34.601 -3.184 7.100 1.00 0.00 H new ATOM 0 HB2 ALA A 22 33.213 -4.129 7.692 1.00 0.00 H new ATOM 0 HB3 ALA A 22 34.025 -4.593 6.178 1.00 0.00 H new ATOM 340 N SER A 23 33.325 -2.867 3.657 1.00 0.00 N ATOM 341 CA SER A 23 33.848 -2.308 2.419 1.00 0.00 C ATOM 342 C SER A 23 33.094 -1.031 2.044 1.00 0.00 C ATOM 343 O SER A 23 33.683 -0.081 1.542 1.00 0.00 O ATOM 344 CB SER A 23 33.745 -3.331 1.288 1.00 0.00 C ATOM 345 OG SER A 23 34.441 -4.523 1.611 1.00 0.00 O ATOM 0 H SER A 23 32.854 -3.766 3.551 1.00 0.00 H new ATOM 0 HA SER A 23 34.898 -2.059 2.573 1.00 0.00 H new ATOM 0 HB2 SER A 23 32.697 -3.560 1.095 1.00 0.00 H new ATOM 0 HB3 SER A 23 34.153 -2.906 0.371 1.00 0.00 H new ATOM 0 HG SER A 23 33.880 -5.083 2.188 1.00 0.00 H new ATOM 351 N LEU A 24 31.791 -1.019 2.308 1.00 0.00 N ATOM 352 CA LEU A 24 30.956 0.141 2.056 1.00 0.00 C ATOM 353 C LEU A 24 31.269 1.213 3.077 1.00 0.00 C ATOM 354 O LEU A 24 31.242 2.391 2.765 1.00 0.00 O ATOM 355 CB LEU A 24 29.469 -0.244 2.121 1.00 0.00 C ATOM 356 CG LEU A 24 28.490 0.911 2.358 1.00 0.00 C ATOM 357 CD1 LEU A 24 27.419 0.933 1.280 1.00 0.00 C ATOM 358 CD2 LEU A 24 27.858 0.798 3.738 1.00 0.00 C ATOM 0 H LEU A 24 31.289 -1.814 2.702 1.00 0.00 H new ATOM 0 HA LEU A 24 31.164 0.524 1.057 1.00 0.00 H new ATOM 0 HB2 LEU A 24 29.200 -0.737 1.187 1.00 0.00 H new ATOM 0 HB3 LEU A 24 29.337 -0.976 2.918 1.00 0.00 H new ATOM 0 HG LEU A 24 29.044 1.848 2.309 1.00 0.00 H new ATOM 0 HD11 LEU A 24 26.733 1.760 1.465 1.00 0.00 H new ATOM 0 HD12 LEU A 24 27.887 1.062 0.304 1.00 0.00 H new ATOM 0 HD13 LEU A 24 26.867 -0.007 1.296 1.00 0.00 H new ATOM 0 HD21 LEU A 24 27.166 1.626 3.890 1.00 0.00 H new ATOM 0 HD22 LEU A 24 27.318 -0.146 3.815 1.00 0.00 H new ATOM 0 HD23 LEU A 24 28.637 0.833 4.499 1.00 0.00 H new ATOM 370 N ARG A 25 31.580 0.792 4.297 1.00 0.00 N ATOM 371 CA ARG A 25 31.985 1.724 5.339 1.00 0.00 C ATOM 372 C ARG A 25 33.239 2.473 4.907 1.00 0.00 C ATOM 373 O ARG A 25 33.313 3.694 5.030 1.00 0.00 O ATOM 374 CB ARG A 25 32.245 0.983 6.650 1.00 0.00 C ATOM 375 CG ARG A 25 31.203 1.256 7.722 1.00 0.00 C ATOM 376 CD ARG A 25 30.300 0.051 7.937 1.00 0.00 C ATOM 377 NE ARG A 25 30.280 -0.385 9.333 1.00 0.00 N ATOM 378 CZ ARG A 25 29.299 -0.098 10.192 1.00 0.00 C ATOM 379 NH1 ARG A 25 28.259 0.629 9.803 1.00 0.00 N ATOM 380 NH2 ARG A 25 29.356 -0.555 11.436 1.00 0.00 N ATOM 0 H ARG A 25 31.559 -0.186 4.587 1.00 0.00 H new ATOM 0 HA ARG A 25 31.178 2.439 5.499 1.00 0.00 H new ATOM 0 HB2 ARG A 25 32.277 -0.088 6.452 1.00 0.00 H new ATOM 0 HB3 ARG A 25 33.227 1.267 7.029 1.00 0.00 H new ATOM 0 HG2 ARG A 25 31.700 1.512 8.658 1.00 0.00 H new ATOM 0 HG3 ARG A 25 30.600 2.118 7.435 1.00 0.00 H new ATOM 0 HD2 ARG A 25 29.286 0.298 7.621 1.00 0.00 H new ATOM 0 HD3 ARG A 25 30.639 -0.771 7.307 1.00 0.00 H new ATOM 0 HE ARG A 25 31.064 -0.943 9.671 1.00 0.00 H new ATOM 0 HH11 ARG A 25 28.206 0.971 8.844 1.00 0.00 H new ATOM 0 HH12 ARG A 25 27.512 0.845 10.463 1.00 0.00 H new ATOM 0 HH21 ARG A 25 30.148 -1.124 11.734 1.00 0.00 H new ATOM 0 HH22 ARG A 25 28.608 -0.337 12.094 1.00 0.00 H new ATOM 394 N HIS A 26 34.205 1.734 4.374 1.00 0.00 N ATOM 395 CA HIS A 26 35.450 2.325 3.905 1.00 0.00 C ATOM 396 C HIS A 26 35.223 3.123 2.625 1.00 0.00 C ATOM 397 O HIS A 26 35.683 4.255 2.503 1.00 0.00 O ATOM 398 CB HIS A 26 36.501 1.243 3.661 1.00 0.00 C ATOM 399 CG HIS A 26 37.907 1.720 3.864 1.00 0.00 C ATOM 400 ND1 HIS A 26 38.497 1.821 5.103 1.00 0.00 N ATOM 401 CD2 HIS A 26 38.839 2.131 2.972 1.00 0.00 C ATOM 402 CE1 HIS A 26 39.731 2.270 4.968 1.00 0.00 C ATOM 403 NE2 HIS A 26 39.962 2.467 3.682 1.00 0.00 N ATOM 0 H HIS A 26 34.149 0.722 4.256 1.00 0.00 H new ATOM 0 HA HIS A 26 35.812 3.001 4.679 1.00 0.00 H new ATOM 0 HB2 HIS A 26 36.310 0.404 4.330 1.00 0.00 H new ATOM 0 HB3 HIS A 26 36.396 0.868 2.643 1.00 0.00 H new ATOM 0 HD2 HIS A 26 38.720 2.184 1.900 1.00 0.00 H new ATOM 0 HE1 HIS A 26 40.432 2.446 5.771 1.00 0.00 H new ATOM 0 HE2 HIS A 26 40.834 2.813 3.283 1.00 0.00 H new ATOM 412 N TYR A 27 34.513 2.525 1.674 1.00 0.00 N ATOM 413 CA TYR A 27 34.238 3.179 0.398 1.00 0.00 C ATOM 414 C TYR A 27 33.460 4.472 0.613 1.00 0.00 C ATOM 415 O TYR A 27 33.798 5.511 0.051 1.00 0.00 O ATOM 416 CB TYR A 27 33.460 2.243 -0.536 1.00 0.00 C ATOM 417 CG TYR A 27 33.227 2.812 -1.922 1.00 0.00 C ATOM 418 CD1 TYR A 27 34.263 3.398 -2.641 1.00 0.00 C ATOM 419 CD2 TYR A 27 31.967 2.762 -2.509 1.00 0.00 C ATOM 420 CE1 TYR A 27 34.048 3.923 -3.903 1.00 0.00 C ATOM 421 CE2 TYR A 27 31.747 3.282 -3.767 1.00 0.00 C ATOM 422 CZ TYR A 27 32.789 3.862 -4.462 1.00 0.00 C ATOM 423 OH TYR A 27 32.567 4.378 -5.721 1.00 0.00 O ATOM 0 H TYR A 27 34.117 1.589 1.762 1.00 0.00 H new ATOM 0 HA TYR A 27 35.193 3.420 -0.070 1.00 0.00 H new ATOM 0 HB2 TYR A 27 34.003 1.303 -0.627 1.00 0.00 H new ATOM 0 HB3 TYR A 27 32.496 2.012 -0.082 1.00 0.00 H new ATOM 0 HD1 TYR A 27 35.251 3.444 -2.208 1.00 0.00 H new ATOM 0 HD2 TYR A 27 31.148 2.309 -1.971 1.00 0.00 H new ATOM 0 HE1 TYR A 27 34.862 4.378 -4.447 1.00 0.00 H new ATOM 0 HE2 TYR A 27 30.762 3.236 -4.207 1.00 0.00 H new ATOM 0 HH TYR A 27 31.816 3.908 -6.140 1.00 0.00 H new ATOM 433 N LEU A 28 32.422 4.402 1.436 1.00 0.00 N ATOM 434 CA LEU A 28 31.629 5.587 1.749 1.00 0.00 C ATOM 435 C LEU A 28 32.480 6.620 2.479 1.00 0.00 C ATOM 436 O LEU A 28 32.381 7.810 2.207 1.00 0.00 O ATOM 437 CB LEU A 28 30.409 5.219 2.597 1.00 0.00 C ATOM 438 CG LEU A 28 29.067 5.247 1.859 1.00 0.00 C ATOM 439 CD1 LEU A 28 28.661 6.677 1.541 1.00 0.00 C ATOM 440 CD2 LEU A 28 29.134 4.423 0.581 1.00 0.00 C ATOM 0 H LEU A 28 32.110 3.547 1.896 1.00 0.00 H new ATOM 0 HA LEU A 28 31.280 6.017 0.810 1.00 0.00 H new ATOM 0 HB2 LEU A 28 30.559 4.220 3.006 1.00 0.00 H new ATOM 0 HB3 LEU A 28 30.354 5.905 3.443 1.00 0.00 H new ATOM 0 HG LEU A 28 28.314 4.808 2.513 1.00 0.00 H new ATOM 0 HD11 LEU A 28 27.705 6.676 1.017 1.00 0.00 H new ATOM 0 HD12 LEU A 28 28.566 7.243 2.468 1.00 0.00 H new ATOM 0 HD13 LEU A 28 29.420 7.139 0.910 1.00 0.00 H new ATOM 0 HD21 LEU A 28 28.169 4.458 0.074 1.00 0.00 H new ATOM 0 HD22 LEU A 28 29.903 4.831 -0.075 1.00 0.00 H new ATOM 0 HD23 LEU A 28 29.377 3.389 0.827 1.00 0.00 H new ATOM 452 N ASN A 29 33.329 6.157 3.389 1.00 0.00 N ATOM 453 CA ASN A 29 34.217 7.048 4.137 1.00 0.00 C ATOM 454 C ASN A 29 35.149 7.806 3.190 1.00 0.00 C ATOM 455 O ASN A 29 35.500 8.961 3.436 1.00 0.00 O ATOM 456 CB ASN A 29 35.019 6.246 5.175 1.00 0.00 C ATOM 457 CG ASN A 29 36.505 6.566 5.187 1.00 0.00 C ATOM 458 OD1 ASN A 29 37.285 5.976 4.441 1.00 0.00 O ATOM 459 ND2 ASN A 29 36.909 7.492 6.044 1.00 0.00 N ATOM 0 H ASN A 29 33.424 5.170 3.629 1.00 0.00 H new ATOM 0 HA ASN A 29 33.610 7.784 4.664 1.00 0.00 H new ATOM 0 HB2 ASN A 29 34.608 6.439 6.166 1.00 0.00 H new ATOM 0 HB3 ASN A 29 34.888 5.182 4.978 1.00 0.00 H new ATOM 0 HD21 ASN A 29 37.897 7.737 6.101 1.00 0.00 H new ATOM 0 HD22 ASN A 29 36.232 7.960 6.647 1.00 0.00 H new ATOM 466 N LEU A 30 35.516 7.156 2.090 1.00 0.00 N ATOM 467 CA LEU A 30 36.407 7.751 1.100 1.00 0.00 C ATOM 468 C LEU A 30 35.760 8.949 0.409 1.00 0.00 C ATOM 469 O LEU A 30 36.448 9.886 -0.004 1.00 0.00 O ATOM 470 CB LEU A 30 36.809 6.706 0.053 1.00 0.00 C ATOM 471 CG LEU A 30 37.685 5.560 0.572 1.00 0.00 C ATOM 472 CD1 LEU A 30 37.802 4.460 -0.472 1.00 0.00 C ATOM 473 CD2 LEU A 30 39.061 6.076 0.972 1.00 0.00 C ATOM 0 H LEU A 30 35.208 6.211 1.861 1.00 0.00 H new ATOM 0 HA LEU A 30 37.295 8.102 1.626 1.00 0.00 H new ATOM 0 HB2 LEU A 30 35.903 6.281 -0.379 1.00 0.00 H new ATOM 0 HB3 LEU A 30 37.340 7.210 -0.754 1.00 0.00 H new ATOM 0 HG LEU A 30 37.210 5.138 1.458 1.00 0.00 H new ATOM 0 HD11 LEU A 30 38.428 3.656 -0.085 1.00 0.00 H new ATOM 0 HD12 LEU A 30 36.811 4.070 -0.702 1.00 0.00 H new ATOM 0 HD13 LEU A 30 38.252 4.865 -1.378 1.00 0.00 H new ATOM 0 HD21 LEU A 30 39.668 5.248 1.338 1.00 0.00 H new ATOM 0 HD22 LEU A 30 39.546 6.527 0.106 1.00 0.00 H new ATOM 0 HD23 LEU A 30 38.955 6.823 1.759 1.00 0.00 H new ATOM 485 N VAL A 31 34.437 8.930 0.284 1.00 0.00 N ATOM 486 CA VAL A 31 33.736 10.016 -0.387 1.00 0.00 C ATOM 487 C VAL A 31 33.291 11.087 0.608 1.00 0.00 C ATOM 488 O VAL A 31 33.118 12.248 0.237 1.00 0.00 O ATOM 489 CB VAL A 31 32.528 9.520 -1.217 1.00 0.00 C ATOM 490 CG1 VAL A 31 32.957 8.430 -2.187 1.00 0.00 C ATOM 491 CG2 VAL A 31 31.404 9.021 -0.327 1.00 0.00 C ATOM 0 H VAL A 31 33.836 8.184 0.634 1.00 0.00 H new ATOM 0 HA VAL A 31 34.450 10.458 -1.082 1.00 0.00 H new ATOM 0 HB VAL A 31 32.150 10.370 -1.785 1.00 0.00 H new ATOM 0 HG11 VAL A 31 32.094 8.094 -2.762 1.00 0.00 H new ATOM 0 HG12 VAL A 31 33.714 8.824 -2.866 1.00 0.00 H new ATOM 0 HG13 VAL A 31 33.371 7.590 -1.630 1.00 0.00 H new ATOM 0 HG21 VAL A 31 30.574 8.681 -0.946 1.00 0.00 H new ATOM 0 HG22 VAL A 31 31.764 8.193 0.284 1.00 0.00 H new ATOM 0 HG23 VAL A 31 31.066 9.830 0.321 1.00 0.00 H new ATOM 501 N THR A 32 33.146 10.705 1.882 1.00 0.00 N ATOM 502 CA THR A 32 32.796 11.656 2.939 1.00 0.00 C ATOM 503 C THR A 32 33.938 12.640 3.181 1.00 0.00 C ATOM 504 O THR A 32 33.791 13.617 3.914 1.00 0.00 O ATOM 505 CB THR A 32 32.462 10.929 4.260 1.00 0.00 C ATOM 506 OG1 THR A 32 31.770 9.710 3.981 1.00 0.00 O ATOM 507 CG2 THR A 32 31.603 11.798 5.166 1.00 0.00 C ATOM 0 H THR A 32 33.266 9.745 2.204 1.00 0.00 H new ATOM 0 HA THR A 32 31.913 12.201 2.605 1.00 0.00 H new ATOM 0 HB THR A 32 33.400 10.716 4.773 1.00 0.00 H new ATOM 0 HG1 THR A 32 32.389 9.068 3.574 1.00 0.00 H new ATOM 0 HG21 THR A 32 31.385 11.258 6.088 1.00 0.00 H new ATOM 0 HG22 THR A 32 32.138 12.718 5.402 1.00 0.00 H new ATOM 0 HG23 THR A 32 30.670 12.041 4.658 1.00 0.00 H new ATOM 515 N ARG A 33 35.079 12.355 2.565 1.00 0.00 N ATOM 516 CA ARG A 33 36.223 13.253 2.584 1.00 0.00 C ATOM 517 C ARG A 33 35.802 14.653 2.149 1.00 0.00 C ATOM 518 O ARG A 33 36.041 15.632 2.854 1.00 0.00 O ATOM 519 CB ARG A 33 37.298 12.721 1.635 1.00 0.00 C ATOM 520 CG ARG A 33 38.714 13.083 2.038 1.00 0.00 C ATOM 521 CD ARG A 33 39.702 12.677 0.959 1.00 0.00 C ATOM 522 NE ARG A 33 40.745 11.795 1.480 1.00 0.00 N ATOM 523 CZ ARG A 33 41.953 11.663 0.933 1.00 0.00 C ATOM 524 NH1 ARG A 33 42.258 12.317 -0.183 1.00 0.00 N ATOM 525 NH2 ARG A 33 42.847 10.865 1.496 1.00 0.00 N ATOM 0 H ARG A 33 35.235 11.495 2.039 1.00 0.00 H new ATOM 0 HA ARG A 33 36.620 13.305 3.598 1.00 0.00 H new ATOM 0 HB2 ARG A 33 37.214 11.636 1.580 1.00 0.00 H new ATOM 0 HB3 ARG A 33 37.107 13.107 0.634 1.00 0.00 H new ATOM 0 HG2 ARG A 33 38.783 14.156 2.216 1.00 0.00 H new ATOM 0 HG3 ARG A 33 38.968 12.588 2.975 1.00 0.00 H new ATOM 0 HD2 ARG A 33 39.171 12.174 0.151 1.00 0.00 H new ATOM 0 HD3 ARG A 33 40.160 13.569 0.532 1.00 0.00 H new ATOM 0 HE ARG A 33 40.535 11.247 2.314 1.00 0.00 H new ATOM 0 HH11 ARG A 33 41.566 12.923 -0.624 1.00 0.00 H new ATOM 0 HH12 ARG A 33 43.184 12.213 -0.598 1.00 0.00 H new ATOM 0 HH21 ARG A 33 42.610 10.353 2.346 1.00 0.00 H new ATOM 0 HH22 ARG A 33 43.772 10.762 1.080 1.00 0.00 H new ATOM 539 N GLN A 34 35.157 14.709 0.982 1.00 0.00 N ATOM 540 CA GLN A 34 34.677 15.954 0.374 1.00 0.00 C ATOM 541 C GLN A 34 34.284 15.691 -1.074 1.00 0.00 C ATOM 542 O GLN A 34 33.479 16.416 -1.658 1.00 0.00 O ATOM 543 CB GLN A 34 35.730 17.078 0.425 1.00 0.00 C ATOM 544 CG GLN A 34 37.093 16.701 -0.137 1.00 0.00 C ATOM 545 CD GLN A 34 37.226 16.998 -1.620 1.00 0.00 C ATOM 546 OE1 GLN A 34 37.671 16.155 -2.393 1.00 0.00 O ATOM 547 NE2 GLN A 34 36.827 18.192 -2.030 1.00 0.00 N ATOM 0 H GLN A 34 34.950 13.880 0.424 1.00 0.00 H new ATOM 0 HA GLN A 34 33.815 16.289 0.950 1.00 0.00 H new ATOM 0 HB2 GLN A 34 35.350 17.938 -0.127 1.00 0.00 H new ATOM 0 HB3 GLN A 34 35.854 17.394 1.461 1.00 0.00 H new ATOM 0 HG2 GLN A 34 37.867 17.243 0.407 1.00 0.00 H new ATOM 0 HG3 GLN A 34 37.269 15.639 0.032 1.00 0.00 H new ATOM 0 HE21 GLN A 34 36.463 18.867 -1.357 1.00 0.00 H new ATOM 0 HE22 GLN A 34 36.884 18.437 -3.018 1.00 0.00 H new ATOM 556 N ARG A 35 34.853 14.625 -1.636 1.00 0.00 N ATOM 557 CA ARG A 35 34.672 14.288 -3.044 1.00 0.00 C ATOM 558 C ARG A 35 33.346 13.560 -3.287 1.00 0.00 C ATOM 559 O ARG A 35 33.307 12.493 -3.906 1.00 0.00 O ATOM 560 CB ARG A 35 35.856 13.435 -3.533 1.00 0.00 C ATOM 561 CG ARG A 35 36.082 12.156 -2.737 1.00 0.00 C ATOM 562 CD ARG A 35 37.410 11.506 -3.104 1.00 0.00 C ATOM 563 NE ARG A 35 37.345 10.046 -3.083 1.00 0.00 N ATOM 564 CZ ARG A 35 36.902 9.305 -4.097 1.00 0.00 C ATOM 565 NH1 ARG A 35 36.474 9.876 -5.219 1.00 0.00 N ATOM 566 NH2 ARG A 35 36.904 7.983 -3.996 1.00 0.00 N ATOM 0 H ARG A 35 35.451 13.973 -1.128 1.00 0.00 H new ATOM 0 HA ARG A 35 34.640 15.217 -3.613 1.00 0.00 H new ATOM 0 HB2 ARG A 35 35.692 13.174 -4.578 1.00 0.00 H new ATOM 0 HB3 ARG A 35 36.763 14.038 -3.494 1.00 0.00 H new ATOM 0 HG2 ARG A 35 36.067 12.381 -1.671 1.00 0.00 H new ATOM 0 HG3 ARG A 35 35.267 11.457 -2.927 1.00 0.00 H new ATOM 0 HD2 ARG A 35 37.711 11.839 -4.097 1.00 0.00 H new ATOM 0 HD3 ARG A 35 38.179 11.842 -2.409 1.00 0.00 H new ATOM 0 HE ARG A 35 37.658 9.565 -2.240 1.00 0.00 H new ATOM 0 HH11 ARG A 35 36.483 10.892 -5.310 1.00 0.00 H new ATOM 0 HH12 ARG A 35 36.137 9.298 -5.989 1.00 0.00 H new ATOM 0 HH21 ARG A 35 37.244 7.537 -3.144 1.00 0.00 H new ATOM 0 HH22 ARG A 35 36.566 7.412 -4.770 1.00 0.00 H new ATOM 580 N TYR A 36 32.266 14.152 -2.802 1.00 0.00 N ATOM 581 CA TYR A 36 30.928 13.593 -2.972 1.00 0.00 C ATOM 582 C TYR A 36 29.937 14.698 -3.310 1.00 0.00 C ATOM 583 O TYR A 36 29.103 14.498 -4.217 1.00 0.00 O ATOM 584 CB TYR A 36 30.483 12.866 -1.700 1.00 0.00 C ATOM 585 CG TYR A 36 29.516 11.725 -1.948 1.00 0.00 C ATOM 586 CD1 TYR A 36 29.657 10.886 -3.049 1.00 0.00 C ATOM 587 CD2 TYR A 36 28.462 11.485 -1.077 1.00 0.00 C ATOM 588 CE1 TYR A 36 28.778 9.843 -3.270 1.00 0.00 C ATOM 589 CE2 TYR A 36 27.579 10.443 -1.292 1.00 0.00 C ATOM 590 CZ TYR A 36 27.742 9.628 -2.390 1.00 0.00 C ATOM 591 OH TYR A 36 26.865 8.587 -2.605 1.00 0.00 O ATOM 0 H TYR A 36 32.288 15.029 -2.282 1.00 0.00 H new ATOM 0 HA TYR A 36 30.956 12.876 -3.792 1.00 0.00 H new ATOM 0 HB2 TYR A 36 31.364 12.478 -1.189 1.00 0.00 H new ATOM 0 HB3 TYR A 36 30.016 13.585 -1.027 1.00 0.00 H new ATOM 0 HD1 TYR A 36 30.468 11.053 -3.743 1.00 0.00 H new ATOM 0 HD2 TYR A 36 28.329 12.124 -0.216 1.00 0.00 H new ATOM 0 HE1 TYR A 36 28.903 9.200 -4.129 1.00 0.00 H new ATOM 0 HE2 TYR A 36 26.766 10.269 -0.603 1.00 0.00 H new ATOM 0 HH TYR A 36 26.193 8.573 -1.892 1.00 0.00 H new HETATM 601 N NH2 A 37 30.010 15.832 -2.626 1.00 0.00 N TER 604 NH2 A 37