USER MOD reduce.3.24.130724 H: found=0, std=0, add=271, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 272 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 SER N :NH3+ -138:sc= 0.283 (180deg=0) USER MOD Single : A 1 SER OG : rot 84:sc= 0.831 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 100:sc= 1.21 USER MOD Single : A 21 HIS : no HE2:sc= -0.166 X(o=-0.17,f=-0.56) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -15.453 22.998 -9.098 1.00 0.00 N ATOM 2 CA SER A 1 -14.103 23.534 -9.338 1.00 0.00 C ATOM 3 C SER A 1 -13.562 22.933 -10.638 1.00 0.00 C ATOM 4 O SER A 1 -14.236 22.072 -11.204 1.00 0.00 O ATOM 5 CB SER A 1 -13.228 23.182 -8.122 1.00 0.00 C ATOM 6 OG SER A 1 -13.375 21.815 -7.795 1.00 0.00 O ATOM 0 H1 SER A 1 -16.076 23.762 -8.767 1.00 0.00 H new ATOM 0 H2 SER A 1 -15.831 22.601 -9.982 1.00 0.00 H new ATOM 0 H3 SER A 1 -15.407 22.251 -8.375 1.00 0.00 H new ATOM 0 HA SER A 1 -14.108 24.618 -9.452 1.00 0.00 H new ATOM 0 HB2 SER A 1 -12.183 23.401 -8.341 1.00 0.00 H new ATOM 0 HB3 SER A 1 -13.511 23.800 -7.270 1.00 0.00 H new ATOM 0 HG SER A 1 -12.771 21.279 -8.350 1.00 0.00 H new ATOM 14 N PRO A 2 -12.364 23.318 -11.111 1.00 0.00 N ATOM 15 CA PRO A 2 -11.527 22.376 -11.851 1.00 0.00 C ATOM 16 C PRO A 2 -11.208 21.149 -10.966 1.00 0.00 C ATOM 17 O PRO A 2 -11.463 21.195 -9.754 1.00 0.00 O ATOM 18 CB PRO A 2 -10.264 23.170 -12.214 1.00 0.00 C ATOM 19 CG PRO A 2 -10.158 24.206 -11.096 1.00 0.00 C ATOM 20 CD PRO A 2 -11.619 24.531 -10.794 1.00 0.00 C ATOM 0 HA PRO A 2 -12.012 21.985 -12.746 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -9.384 22.528 -12.251 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -10.355 23.643 -13.192 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -9.644 23.806 -10.222 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -9.605 25.090 -11.415 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -11.751 24.810 -9.749 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -11.966 25.372 -11.394 1.00 0.00 H new ATOM 28 N PRO A 3 -10.677 20.058 -11.542 1.00 0.00 N ATOM 29 CA PRO A 3 -10.221 18.909 -10.770 1.00 0.00 C ATOM 30 C PRO A 3 -8.962 19.279 -9.971 1.00 0.00 C ATOM 31 O PRO A 3 -8.400 20.366 -10.137 1.00 0.00 O ATOM 32 CB PRO A 3 -9.956 17.807 -11.802 1.00 0.00 C ATOM 33 CG PRO A 3 -9.571 18.591 -13.054 1.00 0.00 C ATOM 34 CD PRO A 3 -10.450 19.838 -12.963 1.00 0.00 C ATOM 0 HA PRO A 3 -10.953 18.575 -10.035 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -9.156 17.139 -11.482 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -10.839 17.190 -11.968 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -8.511 18.844 -13.061 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -9.769 18.023 -13.963 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -9.958 20.698 -13.418 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -11.392 19.692 -13.492 1.00 0.00 H new ATOM 42 N ASP A 4 -8.524 18.365 -9.109 1.00 0.00 N ATOM 43 CA ASP A 4 -7.427 18.530 -8.170 1.00 0.00 C ATOM 44 C ASP A 4 -6.267 17.576 -8.512 1.00 0.00 C ATOM 45 O ASP A 4 -6.159 17.106 -9.647 1.00 0.00 O ATOM 46 CB ASP A 4 -7.973 18.351 -6.750 1.00 0.00 C ATOM 47 CG ASP A 4 -8.136 16.875 -6.406 1.00 0.00 C ATOM 48 OD1 ASP A 4 -8.969 16.209 -7.055 1.00 0.00 O ATOM 49 OD2 ASP A 4 -7.352 16.412 -5.550 1.00 0.00 O ATOM 0 H ASP A 4 -8.951 17.441 -9.047 1.00 0.00 H new ATOM 0 HA ASP A 4 -7.005 19.532 -8.239 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -7.298 18.822 -6.036 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -8.934 18.857 -6.660 1.00 0.00 H new ATOM 54 N TYR A 5 -5.354 17.330 -7.564 1.00 0.00 N ATOM 55 CA TYR A 5 -4.128 16.569 -7.744 1.00 0.00 C ATOM 56 C TYR A 5 -3.989 15.334 -6.840 1.00 0.00 C ATOM 57 O TYR A 5 -2.928 14.710 -6.869 1.00 0.00 O ATOM 58 CB TYR A 5 -2.964 17.549 -7.539 1.00 0.00 C ATOM 59 CG TYR A 5 -2.977 18.304 -6.218 1.00 0.00 C ATOM 60 CD1 TYR A 5 -2.599 17.659 -5.023 1.00 0.00 C ATOM 61 CD2 TYR A 5 -3.389 19.650 -6.180 1.00 0.00 C ATOM 62 CE1 TYR A 5 -2.638 18.351 -3.800 1.00 0.00 C ATOM 63 CE2 TYR A 5 -3.429 20.350 -4.961 1.00 0.00 C ATOM 64 CZ TYR A 5 -3.055 19.699 -3.763 1.00 0.00 C ATOM 65 OH TYR A 5 -3.089 20.359 -2.574 1.00 0.00 O ATOM 0 H TYR A 5 -5.462 17.675 -6.610 1.00 0.00 H new ATOM 0 HA TYR A 5 -4.135 16.144 -8.748 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -2.027 16.996 -7.614 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.973 18.274 -8.353 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -2.278 16.628 -5.047 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -3.676 20.148 -7.094 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -2.349 17.851 -2.888 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -3.745 21.383 -4.940 1.00 0.00 H new ATOM 0 HH TYR A 5 -3.397 21.278 -2.719 1.00 0.00 H new ATOM 75 N SER A 6 -4.997 14.943 -6.054 1.00 0.00 N ATOM 76 CA SER A 6 -4.928 13.857 -5.063 1.00 0.00 C ATOM 77 C SER A 6 -4.719 12.440 -5.637 1.00 0.00 C ATOM 78 O SER A 6 -4.865 11.455 -4.908 1.00 0.00 O ATOM 79 CB SER A 6 -6.178 13.898 -4.173 1.00 0.00 C ATOM 80 OG SER A 6 -6.313 15.170 -3.574 1.00 0.00 O ATOM 0 H SER A 6 -5.915 15.386 -6.089 1.00 0.00 H new ATOM 0 HA SER A 6 -4.025 14.048 -4.484 1.00 0.00 H new ATOM 0 HB2 SER A 6 -7.063 13.673 -4.768 1.00 0.00 H new ATOM 0 HB3 SER A 6 -6.109 13.131 -3.402 1.00 0.00 H new ATOM 0 HG SER A 6 -6.976 15.696 -4.068 1.00 0.00 H new ATOM 86 N ALA A 7 -4.400 12.290 -6.927 1.00 0.00 N ATOM 87 CA ALA A 7 -4.059 10.998 -7.504 1.00 0.00 C ATOM 88 C ALA A 7 -2.853 10.441 -6.739 1.00 0.00 C ATOM 89 O ALA A 7 -1.905 11.181 -6.479 1.00 0.00 O ATOM 90 CB ALA A 7 -3.742 11.153 -8.995 1.00 0.00 C ATOM 0 H ALA A 7 -4.373 13.062 -7.593 1.00 0.00 H new ATOM 0 HA ALA A 7 -4.898 10.307 -7.418 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.488 10.180 -9.416 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -4.613 11.556 -9.512 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -2.899 11.833 -9.119 1.00 0.00 H new ATOM 96 N ALA A 8 -2.869 9.134 -6.442 1.00 0.00 N ATOM 97 CA ALA A 8 -1.886 8.437 -5.610 1.00 0.00 C ATOM 98 C ALA A 8 -0.444 8.866 -5.960 1.00 0.00 C ATOM 99 O ALA A 8 0.074 8.444 -7.001 1.00 0.00 O ATOM 100 CB ALA A 8 -2.090 6.922 -5.742 1.00 0.00 C ATOM 0 H ALA A 8 -3.598 8.511 -6.790 1.00 0.00 H new ATOM 0 HA ALA A 8 -2.039 8.714 -4.567 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -1.359 6.401 -5.123 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -3.096 6.660 -5.413 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -1.960 6.627 -6.783 1.00 0.00 H new ATOM 106 N PRO A 9 0.214 9.689 -5.120 1.00 0.00 N ATOM 107 CA PRO A 9 1.515 10.253 -5.433 1.00 0.00 C ATOM 108 C PRO A 9 2.604 9.184 -5.394 1.00 0.00 C ATOM 109 O PRO A 9 2.696 8.387 -4.459 1.00 0.00 O ATOM 110 CB PRO A 9 1.731 11.373 -4.410 1.00 0.00 C ATOM 111 CG PRO A 9 0.939 10.898 -3.193 1.00 0.00 C ATOM 112 CD PRO A 9 -0.251 10.180 -3.828 1.00 0.00 C ATOM 0 HA PRO A 9 1.561 10.652 -6.446 1.00 0.00 H new ATOM 0 HB2 PRO A 9 2.787 11.505 -4.176 1.00 0.00 H new ATOM 0 HB3 PRO A 9 1.364 12.331 -4.779 1.00 0.00 H new ATOM 0 HG2 PRO A 9 1.526 10.230 -2.563 1.00 0.00 H new ATOM 0 HG3 PRO A 9 0.622 11.731 -2.566 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -0.591 9.358 -3.198 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -1.095 10.858 -3.950 1.00 0.00 H new ATOM 120 N ARG A 10 3.463 9.184 -6.414 1.00 0.00 N ATOM 121 CA ARG A 10 4.640 8.329 -6.532 1.00 0.00 C ATOM 122 C ARG A 10 5.680 9.068 -7.367 1.00 0.00 C ATOM 123 O ARG A 10 5.328 9.968 -8.127 1.00 0.00 O ATOM 124 CB ARG A 10 4.262 6.940 -7.102 1.00 0.00 C ATOM 125 CG ARG A 10 3.205 6.871 -8.226 1.00 0.00 C ATOM 126 CD ARG A 10 3.594 7.564 -9.539 1.00 0.00 C ATOM 127 NE ARG A 10 2.518 7.468 -10.542 1.00 0.00 N ATOM 128 CZ ARG A 10 2.610 7.810 -11.836 1.00 0.00 C ATOM 129 NH1 ARG A 10 3.763 8.258 -12.336 1.00 0.00 N ATOM 130 NH2 ARG A 10 1.546 7.705 -12.630 1.00 0.00 N ATOM 0 H ARG A 10 3.351 9.807 -7.214 1.00 0.00 H new ATOM 0 HA ARG A 10 5.072 8.126 -5.552 1.00 0.00 H new ATOM 0 HB2 ARG A 10 5.174 6.475 -7.475 1.00 0.00 H new ATOM 0 HB3 ARG A 10 3.907 6.327 -6.274 1.00 0.00 H new ATOM 0 HG2 ARG A 10 2.992 5.823 -8.437 1.00 0.00 H new ATOM 0 HG3 ARG A 10 2.280 7.317 -7.860 1.00 0.00 H new ATOM 0 HD2 ARG A 10 3.819 8.613 -9.345 1.00 0.00 H new ATOM 0 HD3 ARG A 10 4.503 7.111 -9.935 1.00 0.00 H new ATOM 0 HE ARG A 10 1.619 7.108 -10.222 1.00 0.00 H new ATOM 0 HH11 ARG A 10 4.582 8.342 -11.733 1.00 0.00 H new ATOM 0 HH12 ARG A 10 3.826 8.516 -13.321 1.00 0.00 H new ATOM 0 HH21 ARG A 10 0.661 7.365 -12.254 1.00 0.00 H new ATOM 0 HH22 ARG A 10 1.616 7.965 -13.614 1.00 0.00 H new ATOM 144 N GLY A 11 6.957 8.706 -7.236 1.00 0.00 N ATOM 145 CA GLY A 11 8.061 9.335 -7.967 1.00 0.00 C ATOM 146 C GLY A 11 8.355 10.788 -7.575 1.00 0.00 C ATOM 147 O GLY A 11 9.295 11.385 -8.084 1.00 0.00 O ATOM 0 H GLY A 11 7.259 7.958 -6.611 1.00 0.00 H new ATOM 0 HA2 GLY A 11 8.963 8.743 -7.812 1.00 0.00 H new ATOM 0 HA3 GLY A 11 7.837 9.301 -9.033 1.00 0.00 H new ATOM 151 N ARG A 12 7.580 11.357 -6.657 1.00 0.00 N ATOM 152 CA ARG A 12 7.738 12.666 -6.046 1.00 0.00 C ATOM 153 C ARG A 12 7.162 12.467 -4.657 1.00 0.00 C ATOM 154 O ARG A 12 5.940 12.453 -4.549 1.00 0.00 O ATOM 155 CB ARG A 12 6.952 13.760 -6.795 1.00 0.00 C ATOM 156 CG ARG A 12 7.606 14.240 -8.099 1.00 0.00 C ATOM 157 CD ARG A 12 6.766 15.314 -8.810 1.00 0.00 C ATOM 158 NE ARG A 12 6.640 16.573 -8.039 1.00 0.00 N ATOM 159 CZ ARG A 12 5.594 16.978 -7.298 1.00 0.00 C ATOM 160 NH1 ARG A 12 4.543 16.181 -7.103 1.00 0.00 N ATOM 161 NH2 ARG A 12 5.606 18.189 -6.745 1.00 0.00 N ATOM 0 H ARG A 12 6.759 10.872 -6.294 1.00 0.00 H new ATOM 0 HA ARG A 12 8.775 13.001 -6.056 1.00 0.00 H new ATOM 0 HB2 ARG A 12 5.955 13.382 -7.022 1.00 0.00 H new ATOM 0 HB3 ARG A 12 6.825 14.616 -6.132 1.00 0.00 H new ATOM 0 HG2 ARG A 12 8.596 14.641 -7.881 1.00 0.00 H new ATOM 0 HG3 ARG A 12 7.747 13.390 -8.767 1.00 0.00 H new ATOM 0 HD2 ARG A 12 7.216 15.534 -9.778 1.00 0.00 H new ATOM 0 HD3 ARG A 12 5.770 14.915 -9.004 1.00 0.00 H new ATOM 0 HE ARG A 12 7.439 17.206 -8.075 1.00 0.00 H new ATOM 0 HH11 ARG A 12 4.525 15.250 -7.519 1.00 0.00 H new ATOM 0 HH12 ARG A 12 3.757 16.503 -6.538 1.00 0.00 H new ATOM 0 HH21 ARG A 12 6.407 18.805 -6.884 1.00 0.00 H new ATOM 0 HH22 ARG A 12 4.815 18.500 -6.182 1.00 0.00 H new ATOM 175 N PHE A 13 8.032 12.187 -3.682 1.00 0.00 N ATOM 176 CA PHE A 13 7.775 12.065 -2.244 1.00 0.00 C ATOM 177 C PHE A 13 6.316 11.714 -1.936 1.00 0.00 C ATOM 178 O PHE A 13 5.536 12.571 -1.527 1.00 0.00 O ATOM 179 CB PHE A 13 8.247 13.342 -1.532 1.00 0.00 C ATOM 180 CG PHE A 13 9.728 13.616 -1.718 1.00 0.00 C ATOM 181 CD1 PHE A 13 10.676 12.890 -0.972 1.00 0.00 C ATOM 182 CD2 PHE A 13 10.163 14.570 -2.659 1.00 0.00 C ATOM 183 CE1 PHE A 13 12.049 13.113 -1.169 1.00 0.00 C ATOM 184 CE2 PHE A 13 11.538 14.791 -2.855 1.00 0.00 C ATOM 185 CZ PHE A 13 12.481 14.061 -2.111 1.00 0.00 C ATOM 0 H PHE A 13 9.016 12.026 -3.896 1.00 0.00 H new ATOM 0 HA PHE A 13 8.351 11.225 -1.856 1.00 0.00 H new ATOM 0 HB2 PHE A 13 7.677 14.192 -1.907 1.00 0.00 H new ATOM 0 HB3 PHE A 13 8.030 13.258 -0.467 1.00 0.00 H new ATOM 0 HD1 PHE A 13 10.347 12.160 -0.247 1.00 0.00 H new ATOM 0 HD2 PHE A 13 9.440 15.132 -3.231 1.00 0.00 H new ATOM 0 HE1 PHE A 13 12.774 12.554 -0.595 1.00 0.00 H new ATOM 0 HE2 PHE A 13 11.870 15.522 -3.578 1.00 0.00 H new ATOM 0 HZ PHE A 13 13.537 14.229 -2.264 1.00 0.00 H new ATOM 195 N GLY A 14 5.939 10.459 -2.181 1.00 0.00 N ATOM 196 CA GLY A 14 4.566 10.014 -2.056 1.00 0.00 C ATOM 197 C GLY A 14 4.523 8.531 -1.744 1.00 0.00 C ATOM 198 O GLY A 14 5.488 7.803 -1.989 1.00 0.00 O ATOM 0 H GLY A 14 6.586 9.726 -2.472 1.00 0.00 H new ATOM 0 HA2 GLY A 14 4.065 10.574 -1.266 1.00 0.00 H new ATOM 0 HA3 GLY A 14 4.025 10.214 -2.981 1.00 0.00 H new ATOM 202 N ILE A 15 3.387 8.105 -1.207 1.00 0.00 N ATOM 203 CA ILE A 15 3.104 6.777 -0.700 1.00 0.00 C ATOM 204 C ILE A 15 1.769 6.405 -1.334 1.00 0.00 C ATOM 205 O ILE A 15 0.733 6.913 -0.903 1.00 0.00 O ATOM 206 CB ILE A 15 3.072 6.822 0.851 1.00 0.00 C ATOM 207 CG1 ILE A 15 4.506 7.036 1.397 1.00 0.00 C ATOM 208 CG2 ILE A 15 2.397 5.582 1.473 1.00 0.00 C ATOM 209 CD1 ILE A 15 4.592 7.242 2.914 1.00 0.00 C ATOM 0 H ILE A 15 2.584 8.727 -1.109 1.00 0.00 H new ATOM 0 HA ILE A 15 3.854 6.027 -0.950 1.00 0.00 H new ATOM 0 HB ILE A 15 2.452 7.668 1.148 1.00 0.00 H new ATOM 0 HG12 ILE A 15 5.115 6.174 1.126 1.00 0.00 H new ATOM 0 HG13 ILE A 15 4.943 7.903 0.901 1.00 0.00 H new ATOM 0 HG21 ILE A 15 2.404 5.670 2.559 1.00 0.00 H new ATOM 0 HG22 ILE A 15 1.367 5.513 1.122 1.00 0.00 H new ATOM 0 HG23 ILE A 15 2.942 4.685 1.178 1.00 0.00 H new ATOM 0 HD11 ILE A 15 5.633 7.383 3.204 1.00 0.00 H new ATOM 0 HD12 ILE A 15 4.014 8.123 3.195 1.00 0.00 H new ATOM 0 HD13 ILE A 15 4.190 6.366 3.423 1.00 0.00 H new ATOM 221 N PRO A 16 1.769 5.626 -2.427 1.00 0.00 N ATOM 222 CA PRO A 16 0.528 5.122 -2.980 1.00 0.00 C ATOM 223 C PRO A 16 0.072 3.987 -2.041 1.00 0.00 C ATOM 224 O PRO A 16 0.667 3.740 -0.989 1.00 0.00 O ATOM 225 CB PRO A 16 0.891 4.667 -4.400 1.00 0.00 C ATOM 226 CG PRO A 16 2.344 4.217 -4.261 1.00 0.00 C ATOM 227 CD PRO A 16 2.910 5.179 -3.216 1.00 0.00 C ATOM 0 HA PRO A 16 -0.297 5.831 -3.048 1.00 0.00 H new ATOM 0 HB2 PRO A 16 0.248 3.854 -4.739 1.00 0.00 H new ATOM 0 HB3 PRO A 16 0.788 5.478 -5.121 1.00 0.00 H new ATOM 0 HG2 PRO A 16 2.415 3.180 -3.933 1.00 0.00 H new ATOM 0 HG3 PRO A 16 2.880 4.290 -5.207 1.00 0.00 H new ATOM 0 HD2 PRO A 16 3.649 4.682 -2.588 1.00 0.00 H new ATOM 0 HD3 PRO A 16 3.411 6.022 -3.692 1.00 0.00 H new ATOM 235 N PHE A 17 -0.938 3.219 -2.438 1.00 0.00 N ATOM 236 CA PHE A 17 -1.422 2.030 -1.732 1.00 0.00 C ATOM 237 C PHE A 17 -0.385 0.884 -1.649 1.00 0.00 C ATOM 238 O PHE A 17 -0.770 -0.260 -1.419 1.00 0.00 O ATOM 239 CB PHE A 17 -2.729 1.582 -2.416 1.00 0.00 C ATOM 240 CG PHE A 17 -2.624 1.410 -3.924 1.00 0.00 C ATOM 241 CD1 PHE A 17 -2.044 0.250 -4.474 1.00 0.00 C ATOM 242 CD2 PHE A 17 -3.086 2.430 -4.781 1.00 0.00 C ATOM 243 CE1 PHE A 17 -1.913 0.119 -5.867 1.00 0.00 C ATOM 244 CE2 PHE A 17 -2.957 2.296 -6.175 1.00 0.00 C ATOM 245 CZ PHE A 17 -2.367 1.141 -6.718 1.00 0.00 C ATOM 0 H PHE A 17 -1.463 3.412 -3.291 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.604 2.292 -0.690 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -3.049 0.637 -1.977 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -3.507 2.314 -2.200 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -1.699 -0.540 -3.824 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -3.540 3.317 -4.365 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -1.462 -0.769 -6.285 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -3.311 3.080 -6.828 1.00 0.00 H new ATOM 0 HZ PHE A 17 -2.263 1.039 -7.788 1.00 0.00 H new ATOM 255 N PHE A 18 0.923 1.143 -1.792 1.00 0.00 N ATOM 256 CA PHE A 18 1.970 0.130 -1.863 1.00 0.00 C ATOM 257 C PHE A 18 1.866 -0.911 -0.724 1.00 0.00 C ATOM 258 O PHE A 18 1.981 -2.099 -1.039 1.00 0.00 O ATOM 259 CB PHE A 18 3.391 0.741 -1.950 1.00 0.00 C ATOM 260 CG PHE A 18 4.082 1.191 -0.676 1.00 0.00 C ATOM 261 CD1 PHE A 18 4.797 0.228 0.068 1.00 0.00 C ATOM 262 CD2 PHE A 18 4.125 2.541 -0.280 1.00 0.00 C ATOM 263 CE1 PHE A 18 5.526 0.598 1.209 1.00 0.00 C ATOM 264 CE2 PHE A 18 4.881 2.912 0.848 1.00 0.00 C ATOM 265 CZ PHE A 18 5.571 1.945 1.598 1.00 0.00 C ATOM 0 H PHE A 18 1.286 2.094 -1.863 1.00 0.00 H new ATOM 0 HA PHE A 18 1.800 -0.403 -2.798 1.00 0.00 H new ATOM 0 HB2 PHE A 18 4.036 0.005 -2.431 1.00 0.00 H new ATOM 0 HB3 PHE A 18 3.338 1.602 -2.616 1.00 0.00 H new ATOM 0 HD1 PHE A 18 4.783 -0.806 -0.244 1.00 0.00 H new ATOM 0 HD2 PHE A 18 3.581 3.288 -0.839 1.00 0.00 H new ATOM 0 HE1 PHE A 18 6.050 -0.151 1.785 1.00 0.00 H new ATOM 0 HE2 PHE A 18 4.931 3.951 1.140 1.00 0.00 H new ATOM 0 HZ PHE A 18 6.134 2.238 2.472 1.00 0.00 H new ATOM 275 N PRO A 19 1.612 -0.567 0.567 1.00 0.00 N ATOM 276 CA PRO A 19 1.642 -1.564 1.636 1.00 0.00 C ATOM 277 C PRO A 19 0.522 -2.608 1.552 1.00 0.00 C ATOM 278 O PRO A 19 0.596 -3.596 2.278 1.00 0.00 O ATOM 279 CB PRO A 19 1.606 -0.788 2.957 1.00 0.00 C ATOM 280 CG PRO A 19 0.894 0.504 2.581 1.00 0.00 C ATOM 281 CD PRO A 19 1.412 0.755 1.169 1.00 0.00 C ATOM 0 HA PRO A 19 2.551 -2.159 1.547 1.00 0.00 H new ATOM 0 HB2 PRO A 19 1.067 -1.335 3.731 1.00 0.00 H new ATOM 0 HB3 PRO A 19 2.609 -0.599 3.340 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -0.190 0.393 2.604 1.00 0.00 H new ATOM 0 HG3 PRO A 19 1.145 1.320 3.258 1.00 0.00 H new ATOM 0 HD2 PRO A 19 0.698 1.342 0.591 1.00 0.00 H new ATOM 0 HD3 PRO A 19 2.345 1.318 1.191 1.00 0.00 H new ATOM 289 N VAL A 20 -0.489 -2.440 0.693 1.00 0.00 N ATOM 290 CA VAL A 20 -1.532 -3.432 0.442 1.00 0.00 C ATOM 291 C VAL A 20 -0.922 -4.782 0.107 1.00 0.00 C ATOM 292 O VAL A 20 -1.116 -5.766 0.815 1.00 0.00 O ATOM 293 CB VAL A 20 -2.427 -2.918 -0.714 1.00 0.00 C ATOM 294 CG1 VAL A 20 -3.211 -4.024 -1.432 1.00 0.00 C ATOM 295 CG2 VAL A 20 -3.392 -1.846 -0.187 1.00 0.00 C ATOM 0 H VAL A 20 -0.605 -1.590 0.142 1.00 0.00 H new ATOM 0 HA VAL A 20 -2.138 -3.569 1.337 1.00 0.00 H new ATOM 0 HB VAL A 20 -1.754 -2.493 -1.458 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -3.813 -3.585 -2.228 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -2.514 -4.745 -1.860 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -3.863 -4.529 -0.719 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -4.019 -1.488 -1.004 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -4.021 -2.275 0.593 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -2.821 -1.013 0.224 1.00 0.00 H new ATOM 305 N HIS A 21 -0.182 -4.817 -0.990 1.00 0.00 N ATOM 306 CA HIS A 21 0.389 -6.006 -1.583 1.00 0.00 C ATOM 307 C HIS A 21 1.285 -6.751 -0.597 1.00 0.00 C ATOM 308 O HIS A 21 1.243 -7.980 -0.514 1.00 0.00 O ATOM 309 CB HIS A 21 1.168 -5.499 -2.788 1.00 0.00 C ATOM 310 CG HIS A 21 0.328 -4.810 -3.834 1.00 0.00 C ATOM 311 ND1 HIS A 21 -0.597 -5.375 -4.685 1.00 0.00 N ATOM 312 CD2 HIS A 21 0.320 -3.457 -4.043 1.00 0.00 C ATOM 313 CE1 HIS A 21 -1.154 -4.372 -5.391 1.00 0.00 C ATOM 314 NE2 HIS A 21 -0.632 -3.190 -5.026 1.00 0.00 N ATOM 0 H HIS A 21 0.045 -3.972 -1.514 1.00 0.00 H new ATOM 0 HA HIS A 21 -0.374 -6.729 -1.869 1.00 0.00 H new ATOM 0 HB2 HIS A 21 1.935 -4.806 -2.443 1.00 0.00 H new ATOM 0 HB3 HIS A 21 1.683 -6.340 -3.251 1.00 0.00 H new ATOM 0 HD1 HIS A 21 -0.819 -6.367 -4.765 1.00 0.00 H new ATOM 0 HD2 HIS A 21 0.938 -2.729 -3.538 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -1.915 -4.501 -6.146 1.00 0.00 H new ATOM 322 N LEU A 22 2.076 -5.994 0.160 1.00 0.00 N ATOM 323 CA LEU A 22 2.974 -6.502 1.180 1.00 0.00 C ATOM 324 C LEU A 22 2.217 -6.998 2.406 1.00 0.00 C ATOM 325 O LEU A 22 2.499 -8.097 2.873 1.00 0.00 O ATOM 326 CB LEU A 22 3.979 -5.421 1.590 1.00 0.00 C ATOM 327 CG LEU A 22 5.024 -5.002 0.528 1.00 0.00 C ATOM 328 CD1 LEU A 22 5.462 -6.145 -0.398 1.00 0.00 C ATOM 329 CD2 LEU A 22 4.526 -3.842 -0.337 1.00 0.00 C ATOM 0 H LEU A 22 2.106 -4.978 0.073 1.00 0.00 H new ATOM 0 HA LEU A 22 3.508 -7.350 0.751 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.421 -4.533 1.886 1.00 0.00 H new ATOM 0 HB3 LEU A 22 4.513 -5.771 2.473 1.00 0.00 H new ATOM 0 HG LEU A 22 5.890 -4.690 1.112 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.195 -5.773 -1.114 1.00 0.00 H new ATOM 0 HD12 LEU A 22 5.908 -6.943 0.195 1.00 0.00 H new ATOM 0 HD13 LEU A 22 4.595 -6.532 -0.934 1.00 0.00 H new ATOM 0 HD21 LEU A 22 5.290 -3.580 -1.069 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.614 -4.140 -0.855 1.00 0.00 H new ATOM 0 HD23 LEU A 22 4.319 -2.979 0.296 1.00 0.00 H new ATOM 341 N LYS A 23 1.236 -6.252 2.929 1.00 0.00 N ATOM 342 CA LYS A 23 0.417 -6.763 4.028 1.00 0.00 C ATOM 343 C LYS A 23 -0.339 -8.007 3.562 1.00 0.00 C ATOM 344 O LYS A 23 -0.531 -8.924 4.350 1.00 0.00 O ATOM 345 CB LYS A 23 -0.505 -5.663 4.585 1.00 0.00 C ATOM 346 CG LYS A 23 -1.379 -6.192 5.738 1.00 0.00 C ATOM 347 CD LYS A 23 -2.077 -5.103 6.568 1.00 0.00 C ATOM 348 CE LYS A 23 -1.105 -4.434 7.554 1.00 0.00 C ATOM 349 NZ LYS A 23 -1.800 -3.555 8.527 1.00 0.00 N ATOM 0 H LYS A 23 0.995 -5.312 2.615 1.00 0.00 H new ATOM 0 HA LYS A 23 1.056 -7.062 4.859 1.00 0.00 H new ATOM 0 HB2 LYS A 23 0.097 -4.826 4.938 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -1.143 -5.283 3.787 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -2.138 -6.857 5.325 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -0.756 -6.792 6.402 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -2.496 -4.349 5.902 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -2.910 -5.541 7.118 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -0.553 -5.203 8.094 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -0.374 -3.848 6.997 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -1.102 -3.128 9.169 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -2.306 -2.804 8.016 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -2.480 -4.117 9.079 1.00 0.00 H new ATOM 363 N ARG A 24 -0.717 -8.088 2.286 1.00 0.00 N ATOM 364 CA ARG A 24 -1.336 -9.277 1.715 1.00 0.00 C ATOM 365 C ARG A 24 -0.340 -10.432 1.681 1.00 0.00 C ATOM 366 O ARG A 24 -0.748 -11.572 1.877 1.00 0.00 O ATOM 367 CB ARG A 24 -1.950 -8.933 0.347 1.00 0.00 C ATOM 368 CG ARG A 24 -2.583 -10.119 -0.408 1.00 0.00 C ATOM 369 CD ARG A 24 -1.859 -10.440 -1.726 1.00 0.00 C ATOM 370 NE ARG A 24 -0.467 -10.908 -1.544 1.00 0.00 N ATOM 371 CZ ARG A 24 -0.061 -12.189 -1.540 1.00 0.00 C ATOM 372 NH1 ARG A 24 -0.944 -13.185 -1.465 1.00 0.00 N ATOM 373 NH2 ARG A 24 1.237 -12.470 -1.629 1.00 0.00 N ATOM 0 H ARG A 24 -0.600 -7.325 1.619 1.00 0.00 H new ATOM 0 HA ARG A 24 -2.158 -9.619 2.344 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -2.712 -8.167 0.491 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -1.174 -8.496 -0.282 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -2.570 -11.001 0.233 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -3.628 -9.894 -0.618 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -2.422 -11.204 -2.262 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -1.854 -9.549 -2.353 1.00 0.00 H new ATOM 0 HE ARG A 24 0.249 -10.194 -1.409 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -1.941 -12.979 -1.410 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -0.622 -14.153 -1.463 1.00 0.00 H new ATOM 0 HH21 ARG A 24 1.919 -11.715 -1.700 1.00 0.00 H new ATOM 0 HH22 ARG A 24 1.550 -13.441 -1.626 1.00 0.00 H new ATOM 387 N LEU A 25 0.945 -10.170 1.428 1.00 0.00 N ATOM 388 CA LEU A 25 1.992 -11.184 1.502 1.00 0.00 C ATOM 389 C LEU A 25 2.054 -11.708 2.932 1.00 0.00 C ATOM 390 O LEU A 25 1.980 -12.914 3.124 1.00 0.00 O ATOM 391 CB LEU A 25 3.336 -10.609 1.012 1.00 0.00 C ATOM 392 CG LEU A 25 4.383 -11.668 0.608 1.00 0.00 C ATOM 393 CD1 LEU A 25 5.476 -10.985 -0.222 1.00 0.00 C ATOM 394 CD2 LEU A 25 5.047 -12.372 1.797 1.00 0.00 C ATOM 0 H LEU A 25 1.286 -9.245 1.166 1.00 0.00 H new ATOM 0 HA LEU A 25 1.766 -12.022 0.843 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.147 -9.960 0.157 1.00 0.00 H new ATOM 0 HB3 LEU A 25 3.757 -9.984 1.800 1.00 0.00 H new ATOM 0 HG LEU A 25 3.851 -12.434 0.043 1.00 0.00 H new ATOM 0 HD11 LEU A 25 6.224 -11.722 -0.515 1.00 0.00 H new ATOM 0 HD12 LEU A 25 5.033 -10.543 -1.114 1.00 0.00 H new ATOM 0 HD13 LEU A 25 5.950 -10.204 0.373 1.00 0.00 H new ATOM 0 HD21 LEU A 25 5.770 -13.101 1.431 1.00 0.00 H new ATOM 0 HD22 LEU A 25 5.557 -11.635 2.417 1.00 0.00 H new ATOM 0 HD23 LEU A 25 4.287 -12.881 2.389 1.00 0.00 H new ATOM 406 N LEU A 26 2.126 -10.811 3.918 1.00 0.00 N ATOM 407 CA LEU A 26 2.184 -11.165 5.335 1.00 0.00 C ATOM 408 C LEU A 26 0.962 -11.981 5.763 1.00 0.00 C ATOM 409 O LEU A 26 1.117 -12.998 6.429 1.00 0.00 O ATOM 410 CB LEU A 26 2.360 -9.885 6.171 1.00 0.00 C ATOM 411 CG LEU A 26 2.466 -10.139 7.693 1.00 0.00 C ATOM 412 CD1 LEU A 26 3.380 -9.080 8.323 1.00 0.00 C ATOM 413 CD2 LEU A 26 1.105 -10.067 8.405 1.00 0.00 C ATOM 0 H LEU A 26 2.146 -9.805 3.751 1.00 0.00 H new ATOM 0 HA LEU A 26 3.046 -11.809 5.509 1.00 0.00 H new ATOM 0 HB2 LEU A 26 3.257 -9.365 5.836 1.00 0.00 H new ATOM 0 HB3 LEU A 26 1.517 -9.220 5.981 1.00 0.00 H new ATOM 0 HG LEU A 26 2.866 -11.146 7.816 1.00 0.00 H new ATOM 0 HD11 LEU A 26 3.456 -9.257 9.396 1.00 0.00 H new ATOM 0 HD12 LEU A 26 4.371 -9.141 7.874 1.00 0.00 H new ATOM 0 HD13 LEU A 26 2.963 -8.088 8.148 1.00 0.00 H new ATOM 0 HD21 LEU A 26 1.241 -10.253 9.470 1.00 0.00 H new ATOM 0 HD22 LEU A 26 0.672 -9.077 8.262 1.00 0.00 H new ATOM 0 HD23 LEU A 26 0.436 -10.820 7.988 1.00 0.00 H new ATOM 425 N ILE A 27 -0.244 -11.545 5.396 1.00 0.00 N ATOM 426 CA ILE A 27 -1.479 -12.254 5.721 1.00 0.00 C ATOM 427 C ILE A 27 -1.452 -13.646 5.082 1.00 0.00 C ATOM 428 O ILE A 27 -1.849 -14.604 5.732 1.00 0.00 O ATOM 429 CB ILE A 27 -2.710 -11.404 5.318 1.00 0.00 C ATOM 430 CG1 ILE A 27 -2.842 -10.210 6.295 1.00 0.00 C ATOM 431 CG2 ILE A 27 -4.019 -12.218 5.317 1.00 0.00 C ATOM 432 CD1 ILE A 27 -3.833 -9.133 5.834 1.00 0.00 C ATOM 0 H ILE A 27 -0.390 -10.687 4.863 1.00 0.00 H new ATOM 0 HA ILE A 27 -1.561 -12.404 6.798 1.00 0.00 H new ATOM 0 HB ILE A 27 -2.550 -11.054 4.298 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -3.155 -10.584 7.270 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -1.861 -9.753 6.429 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -4.848 -11.573 5.027 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -3.935 -13.041 4.608 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -4.201 -12.616 6.315 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -3.868 -8.331 6.572 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -3.511 -8.729 4.874 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -4.825 -9.573 5.728 1.00 0.00 H new ATOM 444 N LEU A 28 -0.984 -13.783 3.838 1.00 0.00 N ATOM 445 CA LEU A 28 -0.846 -15.090 3.203 1.00 0.00 C ATOM 446 C LEU A 28 0.166 -15.965 3.933 1.00 0.00 C ATOM 447 O LEU A 28 -0.134 -17.117 4.220 1.00 0.00 O ATOM 448 CB LEU A 28 -0.530 -14.902 1.723 1.00 0.00 C ATOM 449 CG LEU A 28 -0.783 -16.151 0.873 1.00 0.00 C ATOM 450 CD1 LEU A 28 0.223 -17.273 1.095 1.00 0.00 C ATOM 451 CD2 LEU A 28 -2.208 -16.712 1.012 1.00 0.00 C ATOM 0 H LEU A 28 -0.694 -13.000 3.252 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.790 -15.630 3.272 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.132 -14.081 1.334 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.514 -14.608 1.619 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.653 -15.783 -0.145 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.028 -18.119 0.455 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.224 -16.918 0.850 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.194 -17.586 2.139 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.314 -17.595 0.382 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.392 -16.983 2.051 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.929 -15.956 0.701 1.00 0.00 H new ATOM 463 N LEU A 29 1.340 -15.431 4.255 1.00 0.00 N ATOM 464 CA LEU A 29 2.337 -16.139 5.056 1.00 0.00 C ATOM 465 C LEU A 29 1.704 -16.683 6.343 1.00 0.00 C ATOM 466 O LEU A 29 1.861 -17.864 6.635 1.00 0.00 O ATOM 467 CB LEU A 29 3.545 -15.227 5.332 1.00 0.00 C ATOM 468 CG LEU A 29 4.641 -15.885 6.196 1.00 0.00 C ATOM 469 CD1 LEU A 29 5.253 -17.120 5.524 1.00 0.00 C ATOM 470 CD2 LEU A 29 5.749 -14.857 6.460 1.00 0.00 C ATOM 0 H LEU A 29 1.629 -14.495 3.969 1.00 0.00 H new ATOM 0 HA LEU A 29 2.705 -16.999 4.496 1.00 0.00 H new ATOM 0 HB2 LEU A 29 3.981 -14.920 4.381 1.00 0.00 H new ATOM 0 HB3 LEU A 29 3.198 -14.322 5.830 1.00 0.00 H new ATOM 0 HG LEU A 29 4.178 -16.213 7.127 1.00 0.00 H new ATOM 0 HD11 LEU A 29 6.019 -17.545 6.173 1.00 0.00 H new ATOM 0 HD12 LEU A 29 4.474 -17.862 5.347 1.00 0.00 H new ATOM 0 HD13 LEU A 29 5.702 -16.832 4.574 1.00 0.00 H new ATOM 0 HD21 LEU A 29 6.529 -15.312 7.070 1.00 0.00 H new ATOM 0 HD22 LEU A 29 6.175 -14.529 5.512 1.00 0.00 H new ATOM 0 HD23 LEU A 29 5.331 -13.999 6.986 1.00 0.00 H new ATOM 482 N LEU A 30 0.945 -15.854 7.068 1.00 0.00 N ATOM 483 CA LEU A 30 0.201 -16.268 8.259 1.00 0.00 C ATOM 484 C LEU A 30 -0.830 -17.354 7.937 1.00 0.00 C ATOM 485 O LEU A 30 -0.967 -18.314 8.685 1.00 0.00 O ATOM 486 CB LEU A 30 -0.474 -15.042 8.886 1.00 0.00 C ATOM 487 CG LEU A 30 -1.232 -15.327 10.199 1.00 0.00 C ATOM 488 CD1 LEU A 30 -0.313 -15.855 11.307 1.00 0.00 C ATOM 489 CD2 LEU A 30 -1.898 -14.031 10.677 1.00 0.00 C ATOM 0 H LEU A 30 0.830 -14.866 6.840 1.00 0.00 H new ATOM 0 HA LEU A 30 0.903 -16.701 8.972 1.00 0.00 H new ATOM 0 HB2 LEU A 30 0.285 -14.284 9.078 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -1.172 -14.619 8.164 1.00 0.00 H new ATOM 0 HG LEU A 30 -1.972 -16.100 9.992 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -0.898 -16.039 12.208 1.00 0.00 H new ATOM 0 HD12 LEU A 30 0.153 -16.785 10.981 1.00 0.00 H new ATOM 0 HD13 LEU A 30 0.460 -15.117 11.521 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -2.437 -14.220 11.605 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -1.135 -13.272 10.849 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -2.596 -13.679 9.917 1.00 0.00 H new ATOM 501 N LEU A 31 -1.543 -17.209 6.818 1.00 0.00 N ATOM 502 CA LEU A 31 -2.491 -18.193 6.286 1.00 0.00 C ATOM 503 C LEU A 31 -1.808 -19.514 5.891 1.00 0.00 C ATOM 504 O LEU A 31 -2.486 -20.512 5.669 1.00 0.00 O ATOM 505 CB LEU A 31 -3.297 -17.573 5.128 1.00 0.00 C ATOM 506 CG LEU A 31 -4.562 -18.380 4.750 1.00 0.00 C ATOM 507 CD1 LEU A 31 -5.779 -17.449 4.644 1.00 0.00 C ATOM 508 CD2 LEU A 31 -4.405 -19.110 3.409 1.00 0.00 C ATOM 0 H LEU A 31 -1.474 -16.374 6.236 1.00 0.00 H new ATOM 0 HA LEU A 31 -3.189 -18.457 7.080 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -3.591 -16.560 5.403 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -2.654 -17.491 4.252 1.00 0.00 H new ATOM 0 HG LEU A 31 -4.706 -19.117 5.540 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -6.661 -18.032 4.377 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -5.945 -16.957 5.602 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -5.596 -16.697 3.877 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -5.318 -19.662 3.186 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -4.219 -18.383 2.619 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -3.566 -19.804 3.468 1.00 0.00 H new HETATM 520 N NH2 A 32 -0.482 -19.571 5.812 1.00 0.00 N TER 523 NH2 A 32