USER MOD reduce.3.24.130724 H: found=0, std=0, add=218, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 217 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 3 HIS : no HD1:sc= -0.283 X(o=-0.28,f=-0.31) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ -164:sc= 0.00354 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0604) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=-0.011) USER MOD Single : A 20 LYS NZ :NH3+ 167:sc=-0.00897 (180deg=-0.146) USER MOD ----------------------------------------------------------------- ATOM 15 N CYS A 2 2.541 -0.646 -2.617 1.00 33.53 N ATOM 16 CA CYS A 2 3.279 -1.876 -2.356 1.00 4.02 C ATOM 17 C CYS A 2 3.990 -2.362 -3.616 1.00 52.41 C ATOM 18 O CYS A 2 3.413 -2.368 -4.704 1.00 35.11 O ATOM 19 CB CYS A 2 2.335 -2.963 -1.838 1.00 42.14 C ATOM 20 SG CYS A 2 1.029 -3.436 -3.017 1.00 1.11 S ATOM 0 HA CYS A 2 4.030 -1.664 -1.595 1.00 4.02 H new ATOM 0 HB2 CYS A 2 2.920 -3.848 -1.586 1.00 42.14 H new ATOM 0 HB3 CYS A 2 1.869 -2.616 -0.916 1.00 42.14 H new ATOM 25 N HIS A 3 5.246 -2.768 -3.461 1.00 51.03 N ATOM 26 CA HIS A 3 6.035 -3.256 -4.586 1.00 65.43 C ATOM 27 C HIS A 3 6.945 -4.403 -4.155 1.00 32.04 C ATOM 28 O HIS A 3 7.151 -4.629 -2.962 1.00 11.12 O ATOM 29 CB HIS A 3 6.872 -2.123 -5.180 1.00 52.41 C ATOM 30 CG HIS A 3 7.325 -2.384 -6.583 1.00 64.43 C ATOM 31 ND1 HIS A 3 6.458 -2.464 -7.652 1.00 72.31 N ATOM 32 CD2 HIS A 3 8.564 -2.583 -7.091 1.00 24.13 C ATOM 33 CE1 HIS A 3 7.143 -2.703 -8.756 1.00 4.41 C ATOM 34 NE2 HIS A 3 8.424 -2.779 -8.443 1.00 3.33 N ATOM 0 H HIS A 3 5.739 -2.769 -2.568 1.00 51.03 H new ATOM 0 HA HIS A 3 5.347 -3.626 -5.346 1.00 65.43 H new ATOM 0 HB2 HIS A 3 6.288 -1.203 -5.161 1.00 52.41 H new ATOM 0 HB3 HIS A 3 7.746 -1.959 -4.550 1.00 52.41 H new ATOM 0 HD2 HIS A 3 9.490 -2.587 -6.536 1.00 24.13 H new ATOM 0 HE1 HIS A 3 6.727 -2.817 -9.746 1.00 4.41 H new ATOM 0 HE2 HIS A 3 9.185 -2.955 -9.099 1.00 3.33 H new ATOM 42 N ILE A 4 7.485 -5.123 -5.132 1.00 32.42 N ATOM 43 CA ILE A 4 8.372 -6.246 -4.852 1.00 52.21 C ATOM 44 C ILE A 4 8.944 -6.828 -6.140 1.00 22.20 C ATOM 45 O ILE A 4 8.284 -6.831 -7.179 1.00 42.22 O ATOM 46 CB ILE A 4 7.643 -7.360 -4.078 1.00 1.23 C ATOM 47 CG1 ILE A 4 8.649 -8.379 -3.539 1.00 45.22 C ATOM 48 CG2 ILE A 4 6.617 -8.042 -4.970 1.00 40.54 C ATOM 49 CD1 ILE A 4 9.630 -7.794 -2.547 1.00 50.51 C ATOM 0 H ILE A 4 7.324 -4.949 -6.124 1.00 32.42 H new ATOM 0 HA ILE A 4 9.185 -5.860 -4.237 1.00 52.21 H new ATOM 0 HB ILE A 4 7.120 -6.912 -3.233 1.00 1.23 H new ATOM 0 HG12 ILE A 4 8.107 -9.196 -3.063 1.00 45.22 H new ATOM 0 HG13 ILE A 4 9.202 -8.808 -4.374 1.00 45.22 H new ATOM 0 HG21 ILE A 4 6.111 -8.827 -4.408 1.00 40.54 H new ATOM 0 HG22 ILE A 4 5.885 -7.309 -5.309 1.00 40.54 H new ATOM 0 HG23 ILE A 4 7.119 -8.480 -5.833 1.00 40.54 H new ATOM 0 HD11 ILE A 4 10.312 -8.573 -2.207 1.00 50.51 H new ATOM 0 HD12 ILE A 4 10.199 -6.997 -3.025 1.00 50.51 H new ATOM 0 HD13 ILE A 4 9.087 -7.390 -1.693 1.00 50.51 H new ATOM 61 N ARG A 5 10.175 -7.323 -6.063 1.00 45.53 N ATOM 62 CA ARG A 5 10.837 -7.909 -7.223 1.00 0.33 C ATOM 63 C ARG A 5 9.946 -8.954 -7.886 1.00 75.24 C ATOM 64 O ARG A 5 9.867 -9.029 -9.113 1.00 20.23 O ATOM 65 CB ARG A 5 12.166 -8.544 -6.811 1.00 45.31 C ATOM 66 CG ARG A 5 12.049 -9.490 -5.628 1.00 32.24 C ATOM 67 CD ARG A 5 13.410 -10.012 -5.194 1.00 52.01 C ATOM 68 NE ARG A 5 14.103 -10.700 -6.280 1.00 5.22 N ATOM 69 CZ ARG A 5 15.173 -11.467 -6.099 1.00 50.42 C ATOM 70 NH1 ARG A 5 15.669 -11.643 -4.882 1.00 55.02 N ATOM 71 NH2 ARG A 5 15.749 -12.059 -7.137 1.00 72.34 N ATOM 0 H ARG A 5 10.734 -7.330 -5.210 1.00 45.53 H new ATOM 0 HA ARG A 5 11.030 -7.112 -7.941 1.00 0.33 H new ATOM 0 HB2 ARG A 5 12.578 -9.088 -7.661 1.00 45.31 H new ATOM 0 HB3 ARG A 5 12.875 -7.754 -6.565 1.00 45.31 H new ATOM 0 HG2 ARG A 5 11.573 -8.974 -4.794 1.00 32.24 H new ATOM 0 HG3 ARG A 5 11.405 -10.328 -5.893 1.00 32.24 H new ATOM 0 HD2 ARG A 5 14.022 -9.181 -4.842 1.00 52.01 H new ATOM 0 HD3 ARG A 5 13.285 -10.695 -4.353 1.00 52.01 H new ATOM 0 HE ARG A 5 13.746 -10.586 -7.229 1.00 5.22 H new ATOM 0 HH11 ARG A 5 15.229 -11.189 -4.081 1.00 55.02 H new ATOM 0 HH12 ARG A 5 16.490 -12.232 -4.746 1.00 55.02 H new ATOM 0 HH21 ARG A 5 15.371 -11.926 -8.075 1.00 72.34 H new ATOM 0 HH22 ARG A 5 16.570 -12.648 -6.997 1.00 72.34 H new ATOM 85 N ARG A 6 9.276 -9.759 -7.068 1.00 23.33 N ATOM 86 CA ARG A 6 8.392 -10.801 -7.575 1.00 60.52 C ATOM 87 C ARG A 6 7.307 -11.138 -6.556 1.00 50.53 C ATOM 88 O ARG A 6 7.553 -11.144 -5.350 1.00 22.20 O ATOM 89 CB ARG A 6 9.194 -12.059 -7.916 1.00 32.02 C ATOM 90 CG ARG A 6 9.894 -12.678 -6.717 1.00 73.32 C ATOM 91 CD ARG A 6 10.254 -14.134 -6.973 1.00 14.52 C ATOM 92 NE ARG A 6 10.742 -14.797 -5.767 1.00 11.43 N ATOM 93 CZ ARG A 6 11.170 -16.054 -5.741 1.00 42.24 C ATOM 94 NH1 ARG A 6 11.171 -16.780 -6.851 1.00 13.12 N ATOM 95 NH2 ARG A 6 11.600 -16.587 -4.605 1.00 14.03 N ATOM 0 H ARG A 6 9.329 -9.709 -6.051 1.00 23.33 H new ATOM 0 HA ARG A 6 7.913 -10.427 -8.480 1.00 60.52 H new ATOM 0 HB2 ARG A 6 8.525 -12.798 -8.357 1.00 32.02 H new ATOM 0 HB3 ARG A 6 9.938 -11.811 -8.673 1.00 32.02 H new ATOM 0 HG2 ARG A 6 10.798 -12.113 -6.490 1.00 73.32 H new ATOM 0 HG3 ARG A 6 9.248 -12.610 -5.842 1.00 73.32 H new ATOM 0 HD2 ARG A 6 9.378 -14.663 -7.349 1.00 14.52 H new ATOM 0 HD3 ARG A 6 11.017 -14.188 -7.750 1.00 14.52 H new ATOM 0 HE ARG A 6 10.755 -14.265 -4.897 1.00 11.43 H new ATOM 0 HH11 ARG A 6 10.843 -16.373 -7.727 1.00 13.12 H new ATOM 0 HH12 ARG A 6 11.500 -17.745 -6.829 1.00 13.12 H new ATOM 0 HH21 ARG A 6 11.602 -16.031 -3.750 1.00 14.03 H new ATOM 0 HH22 ARG A 6 11.928 -17.553 -4.587 1.00 14.03 H new ATOM 109 N LYS A 7 6.105 -11.416 -7.050 1.00 1.43 N ATOM 110 CA LYS A 7 4.981 -11.753 -6.184 1.00 65.40 C ATOM 111 C LYS A 7 5.272 -13.019 -5.384 1.00 61.33 C ATOM 112 O LYS A 7 6.065 -13.869 -5.789 1.00 25.52 O ATOM 113 CB LYS A 7 3.710 -11.943 -7.015 1.00 1.34 C ATOM 114 CG LYS A 7 3.595 -13.320 -7.645 1.00 51.21 C ATOM 115 CD LYS A 7 4.737 -13.588 -8.611 1.00 55.13 C ATOM 116 CE LYS A 7 4.429 -14.765 -9.524 1.00 42.13 C ATOM 117 NZ LYS A 7 5.643 -15.240 -10.245 1.00 12.40 N ATOM 0 H LYS A 7 5.884 -11.415 -8.046 1.00 1.43 H new ATOM 0 HA LYS A 7 4.832 -10.929 -5.486 1.00 65.40 H new ATOM 0 HB2 LYS A 7 2.841 -11.770 -6.380 1.00 1.34 H new ATOM 0 HB3 LYS A 7 3.685 -11.189 -7.802 1.00 1.34 H new ATOM 0 HG2 LYS A 7 3.592 -14.080 -6.863 1.00 51.21 H new ATOM 0 HG3 LYS A 7 2.644 -13.402 -8.172 1.00 51.21 H new ATOM 0 HD2 LYS A 7 4.923 -12.698 -9.213 1.00 55.13 H new ATOM 0 HD3 LYS A 7 5.650 -13.790 -8.050 1.00 55.13 H new ATOM 0 HE2 LYS A 7 4.013 -15.583 -8.935 1.00 42.13 H new ATOM 0 HE3 LYS A 7 3.667 -14.474 -10.247 1.00 42.13 H new ATOM 0 HZ1 LYS A 7 5.392 -16.043 -10.857 1.00 12.40 H new ATOM 0 HZ2 LYS A 7 6.026 -14.468 -10.827 1.00 12.40 H new ATOM 0 HZ3 LYS A 7 6.361 -15.542 -9.555 1.00 12.40 H new ATOM 131 N PRO A 8 4.615 -13.150 -4.222 1.00 72.45 N ATOM 132 CA PRO A 8 4.785 -14.311 -3.343 1.00 42.21 C ATOM 133 C PRO A 8 4.187 -15.581 -3.937 1.00 62.34 C ATOM 134 O PRO A 8 3.048 -15.584 -4.405 1.00 65.25 O ATOM 135 CB PRO A 8 4.031 -13.908 -2.074 1.00 13.33 C ATOM 136 CG PRO A 8 3.019 -12.916 -2.533 1.00 52.34 C ATOM 137 CD PRO A 8 3.654 -12.176 -3.678 1.00 62.11 C ATOM 0 HA PRO A 8 5.836 -14.544 -3.175 1.00 42.21 H new ATOM 0 HB2 PRO A 8 3.556 -14.770 -1.605 1.00 13.33 H new ATOM 0 HB3 PRO A 8 4.704 -13.474 -1.335 1.00 13.33 H new ATOM 0 HG2 PRO A 8 2.102 -13.412 -2.850 1.00 52.34 H new ATOM 0 HG3 PRO A 8 2.750 -12.232 -1.728 1.00 52.34 H new ATOM 0 HD2 PRO A 8 2.916 -11.880 -4.424 1.00 62.11 H new ATOM 0 HD3 PRO A 8 4.151 -11.266 -3.342 1.00 62.11 H new ATOM 145 N LYS A 9 4.962 -16.661 -3.915 1.00 52.35 N ATOM 146 CA LYS A 9 4.509 -17.939 -4.450 1.00 72.24 C ATOM 147 C LYS A 9 5.294 -19.094 -3.837 1.00 75.40 C ATOM 148 O LYS A 9 6.426 -18.919 -3.388 1.00 24.10 O ATOM 149 CB LYS A 9 4.657 -17.960 -5.973 1.00 43.44 C ATOM 150 CG LYS A 9 3.354 -17.715 -6.715 1.00 24.31 C ATOM 151 CD LYS A 9 2.373 -18.857 -6.509 1.00 61.12 C ATOM 152 CE LYS A 9 2.869 -20.141 -7.156 1.00 71.40 C ATOM 153 NZ LYS A 9 1.744 -21.037 -7.545 1.00 1.42 N ATOM 0 H LYS A 9 5.907 -16.676 -3.532 1.00 52.35 H new ATOM 0 HA LYS A 9 3.457 -18.060 -4.192 1.00 72.24 H new ATOM 0 HB2 LYS A 9 5.382 -17.202 -6.270 1.00 43.44 H new ATOM 0 HB3 LYS A 9 5.062 -18.925 -6.277 1.00 43.44 H new ATOM 0 HG2 LYS A 9 2.907 -16.783 -6.369 1.00 24.31 H new ATOM 0 HG3 LYS A 9 3.557 -17.596 -7.779 1.00 24.31 H new ATOM 0 HD2 LYS A 9 2.222 -19.021 -5.442 1.00 61.12 H new ATOM 0 HD3 LYS A 9 1.405 -18.587 -6.930 1.00 61.12 H new ATOM 0 HE2 LYS A 9 3.461 -19.898 -8.038 1.00 71.40 H new ATOM 0 HE3 LYS A 9 3.528 -20.665 -6.464 1.00 71.40 H new ATOM 0 HZ1 LYS A 9 2.124 -21.901 -7.982 1.00 1.42 H new ATOM 0 HZ2 LYS A 9 1.193 -21.290 -6.700 1.00 1.42 H new ATOM 0 HZ3 LYS A 9 1.129 -20.546 -8.225 1.00 1.42 H new ATOM 167 N PHE A 10 4.685 -20.276 -3.823 1.00 13.45 N ATOM 168 CA PHE A 10 5.327 -21.460 -3.265 1.00 0.13 C ATOM 169 C PHE A 10 5.847 -21.185 -1.857 1.00 13.43 C ATOM 170 O PHE A 10 7.000 -21.477 -1.541 1.00 20.51 O ATOM 171 CB PHE A 10 6.478 -21.914 -4.165 1.00 75.14 C ATOM 172 CG PHE A 10 6.651 -23.405 -4.210 1.00 24.34 C ATOM 173 CD1 PHE A 10 6.626 -24.154 -3.044 1.00 43.01 C ATOM 174 CD2 PHE A 10 6.841 -24.058 -5.417 1.00 34.40 C ATOM 175 CE1 PHE A 10 6.786 -25.526 -3.081 1.00 74.53 C ATOM 176 CE2 PHE A 10 7.000 -25.431 -5.460 1.00 40.44 C ATOM 177 CZ PHE A 10 6.974 -26.165 -4.291 1.00 72.41 C ATOM 0 H PHE A 10 3.748 -20.439 -4.192 1.00 13.45 H new ATOM 0 HA PHE A 10 4.582 -22.254 -3.210 1.00 0.13 H new ATOM 0 HB2 PHE A 10 6.305 -21.546 -5.176 1.00 75.14 H new ATOM 0 HB3 PHE A 10 7.404 -21.459 -3.814 1.00 75.14 H new ATOM 0 HD1 PHE A 10 6.480 -23.659 -2.095 1.00 43.01 H new ATOM 0 HD2 PHE A 10 6.865 -23.489 -6.334 1.00 34.40 H new ATOM 0 HE1 PHE A 10 6.764 -26.098 -2.165 1.00 74.53 H new ATOM 0 HE2 PHE A 10 7.144 -25.929 -6.407 1.00 40.44 H new ATOM 0 HZ PHE A 10 7.100 -27.237 -4.323 1.00 72.41 H new ATOM 187 N ARG A 11 4.987 -20.619 -1.015 1.00 63.23 N ATOM 188 CA ARG A 11 5.359 -20.302 0.358 1.00 21.23 C ATOM 189 C ARG A 11 4.626 -21.208 1.343 1.00 72.41 C ATOM 190 O ARG A 11 3.408 -21.116 1.500 1.00 22.22 O ATOM 191 CB ARG A 11 5.048 -18.837 0.668 1.00 12.22 C ATOM 192 CG ARG A 11 3.629 -18.427 0.310 1.00 13.31 C ATOM 193 CD ARG A 11 3.599 -17.548 -0.931 1.00 21.22 C ATOM 194 NE ARG A 11 2.248 -17.092 -1.246 1.00 42.31 N ATOM 195 CZ ARG A 11 1.353 -17.834 -1.888 1.00 52.20 C ATOM 196 NH1 ARG A 11 1.663 -19.062 -2.280 1.00 43.44 N ATOM 197 NH2 ARG A 11 0.144 -17.348 -2.138 1.00 74.23 N ATOM 0 H ARG A 11 4.029 -20.371 -1.260 1.00 63.23 H new ATOM 0 HA ARG A 11 6.431 -20.469 0.465 1.00 21.23 H new ATOM 0 HB2 ARG A 11 5.212 -18.656 1.730 1.00 12.22 H new ATOM 0 HB3 ARG A 11 5.748 -18.203 0.125 1.00 12.22 H new ATOM 0 HG2 ARG A 11 3.024 -19.317 0.141 1.00 13.31 H new ATOM 0 HG3 ARG A 11 3.182 -17.891 1.147 1.00 13.31 H new ATOM 0 HD2 ARG A 11 4.247 -16.685 -0.779 1.00 21.22 H new ATOM 0 HD3 ARG A 11 4.001 -18.103 -1.778 1.00 21.22 H new ATOM 0 HE ARG A 11 1.977 -16.152 -0.957 1.00 42.31 H new ATOM 0 HH11 ARG A 11 2.591 -19.439 -2.089 1.00 43.44 H new ATOM 0 HH12 ARG A 11 0.973 -19.629 -2.773 1.00 43.44 H new ATOM 0 HH21 ARG A 11 -0.098 -16.404 -1.837 1.00 74.23 H new ATOM 0 HH22 ARG A 11 -0.543 -17.918 -2.631 1.00 74.23 H new ATOM 211 N LYS A 12 5.375 -22.084 2.004 1.00 62.45 N ATOM 212 CA LYS A 12 4.798 -23.008 2.974 1.00 43.54 C ATOM 213 C LYS A 12 3.948 -22.261 3.996 1.00 1.35 C ATOM 214 O LYS A 12 2.879 -22.728 4.390 1.00 61.14 O ATOM 215 CB LYS A 12 5.905 -23.788 3.687 1.00 41.42 C ATOM 216 CG LYS A 12 6.933 -22.900 4.367 1.00 65.44 C ATOM 217 CD LYS A 12 8.294 -23.573 4.432 1.00 22.33 C ATOM 218 CE LYS A 12 8.414 -24.471 5.655 1.00 52.34 C ATOM 219 NZ LYS A 12 8.729 -23.693 6.885 1.00 71.11 N ATOM 0 H LYS A 12 6.384 -22.174 1.886 1.00 62.45 H new ATOM 0 HA LYS A 12 4.158 -23.708 2.437 1.00 43.54 H new ATOM 0 HB2 LYS A 12 5.454 -24.444 4.432 1.00 41.42 H new ATOM 0 HB3 LYS A 12 6.411 -24.428 2.964 1.00 41.42 H new ATOM 0 HG2 LYS A 12 7.017 -21.958 3.825 1.00 65.44 H new ATOM 0 HG3 LYS A 12 6.597 -22.659 5.375 1.00 65.44 H new ATOM 0 HD2 LYS A 12 8.453 -24.163 3.529 1.00 22.33 H new ATOM 0 HD3 LYS A 12 9.076 -22.814 4.459 1.00 22.33 H new ATOM 0 HE2 LYS A 12 7.481 -25.016 5.799 1.00 52.34 H new ATOM 0 HE3 LYS A 12 9.194 -25.214 5.485 1.00 52.34 H new ATOM 0 HZ1 LYS A 12 9.067 -24.339 7.627 1.00 71.11 H new ATOM 0 HZ2 LYS A 12 9.468 -22.992 6.673 1.00 71.11 H new ATOM 0 HZ3 LYS A 12 7.873 -23.204 7.215 1.00 71.11 H new ATOM 233 N PHE A 13 4.429 -21.098 4.423 1.00 41.43 N ATOM 234 CA PHE A 13 3.713 -20.286 5.400 1.00 53.25 C ATOM 235 C PHE A 13 3.356 -18.922 4.816 1.00 11.32 C ATOM 236 O PHE A 13 4.142 -18.322 4.082 1.00 21.25 O ATOM 237 CB PHE A 13 4.557 -20.108 6.663 1.00 14.34 C ATOM 238 CG PHE A 13 4.472 -21.271 7.610 1.00 55.12 C ATOM 239 CD1 PHE A 13 3.244 -21.717 8.071 1.00 32.24 C ATOM 240 CD2 PHE A 13 5.620 -21.918 8.038 1.00 14.32 C ATOM 241 CE1 PHE A 13 3.162 -22.788 8.942 1.00 10.41 C ATOM 242 CE2 PHE A 13 5.544 -22.989 8.908 1.00 11.34 C ATOM 243 CZ PHE A 13 4.314 -23.423 9.362 1.00 72.41 C ATOM 0 H PHE A 13 5.312 -20.697 4.108 1.00 41.43 H new ATOM 0 HA PHE A 13 2.789 -20.804 5.659 1.00 53.25 H new ATOM 0 HB2 PHE A 13 5.598 -19.958 6.377 1.00 14.34 H new ATOM 0 HB3 PHE A 13 4.236 -19.204 7.181 1.00 14.34 H new ATOM 0 HD1 PHE A 13 2.340 -21.223 7.746 1.00 32.24 H new ATOM 0 HD2 PHE A 13 6.585 -21.582 7.688 1.00 14.32 H new ATOM 0 HE1 PHE A 13 2.199 -23.127 9.293 1.00 10.41 H new ATOM 0 HE2 PHE A 13 6.446 -23.486 9.233 1.00 11.34 H new ATOM 0 HZ PHE A 13 4.253 -24.258 10.045 1.00 72.41 H new ATOM 253 N LYS A 14 2.164 -18.437 5.147 1.00 10.22 N ATOM 254 CA LYS A 14 1.701 -17.144 4.658 1.00 12.32 C ATOM 255 C LYS A 14 1.995 -16.042 5.671 1.00 10.21 C ATOM 256 O LYS A 14 1.793 -16.220 6.873 1.00 5.42 O ATOM 257 CB LYS A 14 0.200 -17.194 4.365 1.00 34.01 C ATOM 258 CG LYS A 14 -0.141 -17.876 3.051 1.00 11.22 C ATOM 259 CD LYS A 14 0.200 -16.995 1.861 1.00 12.21 C ATOM 260 CE LYS A 14 -0.873 -15.943 1.621 1.00 64.33 C ATOM 261 NZ LYS A 14 -2.097 -16.530 1.009 1.00 13.33 N ATOM 0 H LYS A 14 1.501 -18.921 5.752 1.00 10.22 H new ATOM 0 HA LYS A 14 2.238 -16.919 3.736 1.00 12.32 H new ATOM 0 HB2 LYS A 14 -0.303 -17.718 5.178 1.00 34.01 H new ATOM 0 HB3 LYS A 14 -0.193 -16.177 4.350 1.00 34.01 H new ATOM 0 HG2 LYS A 14 0.404 -18.817 2.976 1.00 11.22 H new ATOM 0 HG3 LYS A 14 -1.203 -18.120 3.032 1.00 11.22 H new ATOM 0 HD2 LYS A 14 1.159 -16.506 2.032 1.00 12.21 H new ATOM 0 HD3 LYS A 14 0.312 -17.613 0.970 1.00 12.21 H new ATOM 0 HE2 LYS A 14 -1.132 -15.466 2.566 1.00 64.33 H new ATOM 0 HE3 LYS A 14 -0.479 -15.164 0.969 1.00 64.33 H new ATOM 0 HZ1 LYS A 14 -2.734 -15.766 0.706 1.00 13.33 H new ATOM 0 HZ2 LYS A 14 -1.831 -17.106 0.185 1.00 13.33 H new ATOM 0 HZ3 LYS A 14 -2.582 -17.128 1.708 1.00 13.33 H new ATOM 275 N LEU A 15 2.471 -14.904 5.179 1.00 51.44 N ATOM 276 CA LEU A 15 2.791 -13.771 6.041 1.00 24.51 C ATOM 277 C LEU A 15 3.706 -14.200 7.185 1.00 55.45 C ATOM 278 O LEU A 15 3.596 -13.695 8.302 1.00 23.24 O ATOM 279 CB LEU A 15 1.509 -13.153 6.602 1.00 64.41 C ATOM 280 CG LEU A 15 0.803 -12.140 5.701 1.00 2.41 C ATOM 281 CD1 LEU A 15 1.650 -10.886 5.542 1.00 71.44 C ATOM 282 CD2 LEU A 15 0.497 -12.755 4.343 1.00 11.14 C ATOM 0 H LEU A 15 2.644 -14.741 4.187 1.00 51.44 H new ATOM 0 HA LEU A 15 3.313 -13.025 5.442 1.00 24.51 H new ATOM 0 HB2 LEU A 15 0.810 -13.958 6.827 1.00 64.41 H new ATOM 0 HB3 LEU A 15 1.748 -12.665 7.547 1.00 64.41 H new ATOM 0 HG LEU A 15 -0.140 -11.860 6.171 1.00 2.41 H new ATOM 0 HD11 LEU A 15 1.132 -10.176 4.897 1.00 71.44 H new ATOM 0 HD12 LEU A 15 1.817 -10.434 6.519 1.00 71.44 H new ATOM 0 HD13 LEU A 15 2.609 -11.149 5.095 1.00 71.44 H new ATOM 0 HD21 LEU A 15 -0.006 -12.019 3.715 1.00 11.14 H new ATOM 0 HD22 LEU A 15 1.427 -13.064 3.866 1.00 11.14 H new ATOM 0 HD23 LEU A 15 -0.150 -13.623 4.474 1.00 11.14 H new ATOM 294 N TYR A 16 4.608 -15.131 6.897 1.00 73.05 N ATOM 295 CA TYR A 16 5.541 -15.627 7.901 1.00 62.33 C ATOM 296 C TYR A 16 6.339 -14.482 8.517 1.00 54.34 C ATOM 297 O TYR A 16 6.156 -13.318 8.156 1.00 31.35 O ATOM 298 CB TYR A 16 6.494 -16.651 7.280 1.00 12.32 C ATOM 299 CG TYR A 16 7.008 -16.250 5.916 1.00 73.12 C ATOM 300 CD1 TYR A 16 7.707 -15.063 5.736 1.00 72.13 C ATOM 301 CD2 TYR A 16 6.795 -17.060 4.807 1.00 53.34 C ATOM 302 CE1 TYR A 16 8.177 -14.693 4.491 1.00 63.13 C ATOM 303 CE2 TYR A 16 7.263 -16.698 3.558 1.00 31.31 C ATOM 304 CZ TYR A 16 7.953 -15.514 3.405 1.00 1.02 C ATOM 305 OH TYR A 16 8.421 -15.150 2.164 1.00 44.43 O ATOM 0 H TYR A 16 4.713 -15.557 5.976 1.00 73.05 H new ATOM 0 HA TYR A 16 4.963 -16.109 8.690 1.00 62.33 H new ATOM 0 HB2 TYR A 16 7.341 -16.799 7.949 1.00 12.32 H new ATOM 0 HB3 TYR A 16 5.981 -17.609 7.199 1.00 12.32 H new ATOM 0 HD1 TYR A 16 7.886 -14.419 6.584 1.00 72.13 H new ATOM 0 HD2 TYR A 16 6.255 -17.988 4.923 1.00 53.34 H new ATOM 0 HE1 TYR A 16 8.717 -13.766 4.368 1.00 63.13 H new ATOM 0 HE2 TYR A 16 7.089 -17.339 2.706 1.00 31.31 H new ATOM 0 HH TYR A 16 8.180 -15.838 1.509 1.00 44.43 H new ATOM 315 N HIS A 17 7.225 -14.820 9.448 1.00 52.11 N ATOM 316 CA HIS A 17 8.052 -13.821 10.114 1.00 4.35 C ATOM 317 C HIS A 17 9.336 -13.567 9.330 1.00 71.14 C ATOM 318 O HIS A 17 10.426 -13.927 9.773 1.00 40.43 O ATOM 319 CB HIS A 17 8.391 -14.273 11.535 1.00 34.32 C ATOM 320 CG HIS A 17 7.410 -13.801 12.564 1.00 52.22 C ATOM 321 ND1 HIS A 17 7.304 -12.482 12.953 1.00 23.34 N ATOM 322 CD2 HIS A 17 6.486 -14.479 13.283 1.00 34.33 C ATOM 323 CE1 HIS A 17 6.359 -12.370 13.869 1.00 31.53 C ATOM 324 NE2 HIS A 17 5.846 -13.568 14.087 1.00 20.02 N ATOM 0 H HIS A 17 7.389 -15.778 9.758 1.00 52.11 H new ATOM 0 HA HIS A 17 7.486 -12.891 10.161 1.00 4.35 H new ATOM 0 HB2 HIS A 17 8.436 -15.362 11.560 1.00 34.32 H new ATOM 0 HB3 HIS A 17 9.384 -13.907 11.797 1.00 34.32 H new ATOM 0 HD2 HIS A 17 6.288 -15.540 13.234 1.00 34.33 H new ATOM 0 HE1 HIS A 17 6.057 -11.455 14.357 1.00 31.53 H new ATOM 0 HE2 HIS A 17 5.097 -13.781 14.745 1.00 20.02 H new ATOM 332 N GLU A 18 9.197 -12.947 8.162 1.00 42.30 N ATOM 333 CA GLU A 18 10.346 -12.647 7.316 1.00 63.34 C ATOM 334 C GLU A 18 10.085 -11.411 6.461 1.00 53.43 C ATOM 335 O GLU A 18 9.506 -11.502 5.379 1.00 40.51 O ATOM 336 CB GLU A 18 10.671 -13.842 6.417 1.00 22.52 C ATOM 337 CG GLU A 18 12.133 -14.253 6.456 1.00 25.53 C ATOM 338 CD GLU A 18 12.552 -14.793 7.810 1.00 11.13 C ATOM 339 OE1 GLU A 18 12.023 -15.849 8.217 1.00 62.15 O ATOM 340 OE2 GLU A 18 13.407 -14.160 8.463 1.00 0.45 O ATOM 0 H GLU A 18 8.301 -12.643 7.781 1.00 42.30 H new ATOM 0 HA GLU A 18 11.199 -12.446 7.964 1.00 63.34 H new ATOM 0 HB2 GLU A 18 10.056 -14.690 6.718 1.00 22.52 H new ATOM 0 HB3 GLU A 18 10.398 -13.598 5.390 1.00 22.52 H new ATOM 0 HG2 GLU A 18 12.313 -15.012 5.695 1.00 25.53 H new ATOM 0 HG3 GLU A 18 12.755 -13.394 6.203 1.00 25.53 H new ATOM 347 N GLY A 19 10.516 -10.254 6.956 1.00 74.14 N ATOM 348 CA GLY A 19 10.319 -9.015 6.226 1.00 74.54 C ATOM 349 C GLY A 19 8.858 -8.622 6.134 1.00 35.42 C ATOM 350 O GLY A 19 8.031 -9.386 5.634 1.00 1.12 O ATOM 0 H GLY A 19 10.998 -10.153 7.849 1.00 74.14 H new ATOM 0 HA2 GLY A 19 10.877 -8.216 6.715 1.00 74.54 H new ATOM 0 HA3 GLY A 19 10.728 -9.120 5.221 1.00 74.54 H new ATOM 354 N LYS A 20 8.536 -7.428 6.620 1.00 64.02 N ATOM 355 CA LYS A 20 7.165 -6.934 6.592 1.00 51.32 C ATOM 356 C LYS A 20 6.822 -6.358 5.221 1.00 0.05 C ATOM 357 O LYS A 20 7.037 -5.174 4.963 1.00 2.42 O ATOM 358 CB LYS A 20 6.964 -5.866 7.670 1.00 75.50 C ATOM 359 CG LYS A 20 6.498 -6.428 9.002 1.00 20.22 C ATOM 360 CD LYS A 20 6.163 -5.321 9.988 1.00 61.13 C ATOM 361 CE LYS A 20 5.903 -5.875 11.380 1.00 13.43 C ATOM 362 NZ LYS A 20 7.150 -6.379 12.019 1.00 73.54 N ATOM 0 H LYS A 20 9.207 -6.784 7.039 1.00 64.02 H new ATOM 0 HA LYS A 20 6.499 -7.773 6.791 1.00 51.32 H new ATOM 0 HB2 LYS A 20 7.902 -5.331 7.819 1.00 75.50 H new ATOM 0 HB3 LYS A 20 6.234 -5.138 7.317 1.00 75.50 H new ATOM 0 HG2 LYS A 20 5.620 -7.055 8.846 1.00 20.22 H new ATOM 0 HG3 LYS A 20 7.276 -7.066 9.421 1.00 20.22 H new ATOM 0 HD2 LYS A 20 6.985 -4.606 10.027 1.00 61.13 H new ATOM 0 HD3 LYS A 20 5.284 -4.777 9.642 1.00 61.13 H new ATOM 0 HE2 LYS A 20 5.464 -5.097 12.004 1.00 13.43 H new ATOM 0 HE3 LYS A 20 5.174 -6.683 11.319 1.00 13.43 H new ATOM 0 HZ1 LYS A 20 6.980 -6.542 13.032 1.00 73.54 H new ATOM 0 HZ2 LYS A 20 7.435 -7.272 11.568 1.00 73.54 H new ATOM 0 HZ3 LYS A 20 7.908 -5.676 11.904 1.00 73.54 H new ATOM 376 N PHE A 21 6.286 -7.203 4.347 1.00 42.01 N ATOM 377 CA PHE A 21 5.913 -6.778 3.003 1.00 51.40 C ATOM 378 C PHE A 21 5.268 -7.924 2.229 1.00 3.11 C ATOM 379 O PHE A 21 5.943 -8.871 1.826 1.00 62.13 O ATOM 380 CB PHE A 21 7.141 -6.264 2.248 1.00 72.50 C ATOM 381 CG PHE A 21 6.867 -5.044 1.416 1.00 35.23 C ATOM 382 CD1 PHE A 21 5.871 -5.056 0.452 1.00 23.13 C ATOM 383 CD2 PHE A 21 7.603 -3.885 1.599 1.00 64.22 C ATOM 384 CE1 PHE A 21 5.617 -3.935 -0.315 1.00 4.22 C ATOM 385 CE2 PHE A 21 7.354 -2.761 0.835 1.00 52.41 C ATOM 386 CZ PHE A 21 6.359 -2.785 -0.122 1.00 73.34 C ATOM 0 H PHE A 21 6.100 -8.186 4.545 1.00 42.01 H new ATOM 0 HA PHE A 21 5.187 -5.970 3.093 1.00 51.40 H new ATOM 0 HB2 PHE A 21 7.929 -6.035 2.966 1.00 72.50 H new ATOM 0 HB3 PHE A 21 7.519 -7.057 1.602 1.00 72.50 H new ATOM 0 HD1 PHE A 21 5.287 -5.951 0.299 1.00 23.13 H new ATOM 0 HD2 PHE A 21 8.381 -3.860 2.348 1.00 64.22 H new ATOM 0 HE1 PHE A 21 4.840 -3.957 -1.064 1.00 4.22 H new ATOM 0 HE2 PHE A 21 7.937 -1.865 0.986 1.00 52.41 H new ATOM 0 HZ PHE A 21 6.161 -1.907 -0.719 1.00 73.34 H new ATOM 396 N TRP A 22 3.959 -7.830 2.027 1.00 62.33 N ATOM 397 CA TRP A 22 3.223 -8.859 1.302 1.00 75.52 C ATOM 398 C TRP A 22 2.189 -8.235 0.371 1.00 72.31 C ATOM 399 O TRP A 22 1.000 -8.188 0.689 1.00 22.33 O ATOM 400 CB TRP A 22 2.535 -9.810 2.283 1.00 22.41 C ATOM 401 CG TRP A 22 3.425 -10.920 2.757 1.00 54.13 C ATOM 402 CD1 TRP A 22 4.404 -10.837 3.705 1.00 33.22 C ATOM 403 CD2 TRP A 22 3.417 -12.278 2.302 1.00 1.53 C ATOM 404 NE1 TRP A 22 5.005 -12.062 3.868 1.00 44.23 N ATOM 405 CE2 TRP A 22 4.418 -12.962 3.019 1.00 33.43 C ATOM 406 CE3 TRP A 22 2.661 -12.982 1.361 1.00 4.23 C ATOM 407 CZ2 TRP A 22 4.680 -14.315 2.822 1.00 25.41 C ATOM 408 CZ3 TRP A 22 2.924 -14.325 1.166 1.00 14.54 C ATOM 409 CH2 TRP A 22 3.925 -14.980 1.894 1.00 25.24 C ATOM 0 H TRP A 22 3.386 -7.053 2.355 1.00 62.33 H new ATOM 0 HA TRP A 22 3.935 -9.423 0.699 1.00 75.52 H new ATOM 0 HB2 TRP A 22 2.185 -9.241 3.145 1.00 22.41 H new ATOM 0 HB3 TRP A 22 1.654 -10.239 1.805 1.00 22.41 H new ATOM 0 HD1 TRP A 22 4.667 -9.941 4.247 1.00 33.22 H new ATOM 0 HE1 TRP A 22 5.765 -12.268 4.516 1.00 44.23 H new ATOM 0 HE3 TRP A 22 1.885 -12.486 0.796 1.00 4.23 H new ATOM 0 HZ2 TRP A 22 5.452 -14.822 3.382 1.00 25.41 H new ATOM 0 HZ3 TRP A 22 2.348 -14.879 0.440 1.00 14.54 H new ATOM 0 HH2 TRP A 22 4.105 -16.031 1.720 1.00 25.24 H new ATOM 420 N CYS A 23 2.648 -7.757 -0.781 1.00 21.14 N ATOM 421 CA CYS A 23 1.763 -7.135 -1.758 1.00 62.33 C ATOM 422 C CYS A 23 2.541 -6.701 -2.997 1.00 61.33 C ATOM 423 O CYS A 23 3.189 -5.654 -3.019 1.00 73.42 O ATOM 424 CB CYS A 23 1.053 -5.929 -1.140 1.00 70.51 C ATOM 425 SG CYS A 23 0.022 -4.992 -2.314 1.00 2.35 S ATOM 0 H CYS A 23 3.628 -7.789 -1.061 1.00 21.14 H new ATOM 0 HA CYS A 23 1.018 -7.872 -2.057 1.00 62.33 H new ATOM 0 HB2 CYS A 23 0.427 -6.272 -0.316 1.00 70.51 H new ATOM 0 HB3 CYS A 23 1.800 -5.259 -0.715 1.00 70.51 H new ATOM 430 N PRO A 24 2.477 -7.524 -4.055 1.00 33.14 N ATOM 431 CA PRO A 24 3.168 -7.246 -5.317 1.00 72.31 C ATOM 432 C PRO A 24 2.551 -6.072 -6.070 1.00 30.25 C ATOM 433 O PRO A 24 1.330 -5.976 -6.196 1.00 3.24 O ATOM 434 CB PRO A 24 2.991 -8.543 -6.111 1.00 55.23 C ATOM 435 CG PRO A 24 1.754 -9.161 -5.556 1.00 24.44 C ATOM 436 CD PRO A 24 1.724 -8.789 -4.099 1.00 53.21 C ATOM 0 HA PRO A 24 4.209 -6.966 -5.158 1.00 72.31 H new ATOM 0 HB2 PRO A 24 2.890 -8.343 -7.178 1.00 55.23 H new ATOM 0 HB3 PRO A 24 3.851 -9.202 -5.990 1.00 55.23 H new ATOM 0 HG2 PRO A 24 0.868 -8.791 -6.072 1.00 24.44 H new ATOM 0 HG3 PRO A 24 1.768 -10.244 -5.682 1.00 24.44 H new ATOM 0 HD2 PRO A 24 0.704 -8.662 -3.737 1.00 53.21 H new ATOM 0 HD3 PRO A 24 2.189 -9.555 -3.479 1.00 53.21 H new