USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 207 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 LYS N :NH3+ 166:sc= -0.0798 (180deg=-0.295) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 97:sc= 1.25 USER MOD Single : A 8 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 9 ASN : amide:sc= -1.62 K(o=-1.6,f=-2.8) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot -26:sc= 0.362 USER MOD Single : A 16 HIS : no HD1:sc= -0.0732 X(o=-0.073,f=-0.21) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.969 -0.181 -0.038 1.00 50.31 N ATOM 2 CA LYS A 1 2.709 -0.035 -1.286 1.00 10.00 C ATOM 3 C LYS A 1 2.079 -0.874 -2.393 1.00 63.31 C ATOM 4 O LYS A 1 2.747 -1.250 -3.357 1.00 24.24 O ATOM 5 CB LYS A 1 4.170 -0.446 -1.088 1.00 34.33 C ATOM 6 CG LYS A 1 5.159 0.672 -1.364 1.00 3.44 C ATOM 7 CD LYS A 1 5.717 1.254 -0.075 1.00 53.13 C ATOM 8 CE LYS A 1 7.081 1.889 -0.295 1.00 41.40 C ATOM 9 NZ LYS A 1 7.830 2.050 0.982 1.00 41.51 N ATOM 0 H1 LYS A 1 2.535 0.197 0.748 1.00 50.31 H new ATOM 0 H2 LYS A 1 1.073 0.343 -0.102 1.00 50.31 H new ATOM 0 H3 LYS A 1 1.770 -1.188 0.132 1.00 50.31 H new ATOM 0 HA LYS A 1 2.670 1.013 -1.582 1.00 10.00 H new ATOM 0 HB2 LYS A 1 4.305 -0.795 -0.064 1.00 34.33 H new ATOM 0 HB3 LYS A 1 4.394 -1.288 -1.743 1.00 34.33 H new ATOM 0 HG2 LYS A 1 5.977 0.293 -1.977 1.00 3.44 H new ATOM 0 HG3 LYS A 1 4.669 1.459 -1.938 1.00 3.44 H new ATOM 0 HD2 LYS A 1 5.026 2.000 0.318 1.00 53.13 H new ATOM 0 HD3 LYS A 1 5.797 0.468 0.676 1.00 53.13 H new ATOM 0 HE2 LYS A 1 7.662 1.273 -0.982 1.00 41.40 H new ATOM 0 HE3 LYS A 1 6.956 2.863 -0.768 1.00 41.40 H new ATOM 0 HZ1 LYS A 1 8.754 2.486 0.790 1.00 41.51 H new ATOM 0 HZ2 LYS A 1 7.288 2.658 1.628 1.00 41.51 H new ATOM 0 HZ3 LYS A 1 7.972 1.118 1.421 1.00 41.51 H new ATOM 23 N TYR A 2 0.791 -1.163 -2.250 1.00 33.32 N ATOM 24 CA TYR A 2 0.071 -1.959 -3.238 1.00 4.15 C ATOM 25 C TYR A 2 -0.984 -1.119 -3.950 1.00 41.40 C ATOM 26 O TYR A 2 -1.948 -1.650 -4.500 1.00 1.00 O ATOM 27 CB TYR A 2 -0.588 -3.166 -2.569 1.00 30.04 C ATOM 28 CG TYR A 2 -1.270 -4.100 -3.542 1.00 70.34 C ATOM 29 CD1 TYR A 2 -0.773 -4.280 -4.827 1.00 45.23 C ATOM 30 CD2 TYR A 2 -2.412 -4.803 -3.178 1.00 50.31 C ATOM 31 CE1 TYR A 2 -1.393 -5.132 -5.721 1.00 4.22 C ATOM 32 CE2 TYR A 2 -3.038 -5.658 -4.064 1.00 43.14 C ATOM 33 CZ TYR A 2 -2.524 -5.819 -5.334 1.00 54.15 C ATOM 34 OH TYR A 2 -3.146 -6.669 -6.221 1.00 4.33 O ATOM 0 H TYR A 2 0.223 -0.858 -1.459 1.00 33.32 H new ATOM 0 HA TYR A 2 0.790 -2.310 -3.978 1.00 4.15 H new ATOM 0 HB2 TYR A 2 0.168 -3.722 -2.015 1.00 30.04 H new ATOM 0 HB3 TYR A 2 -1.320 -2.813 -1.843 1.00 30.04 H new ATOM 0 HD1 TYR A 2 0.114 -3.744 -5.133 1.00 45.23 H new ATOM 0 HD2 TYR A 2 -2.817 -4.679 -2.185 1.00 50.31 H new ATOM 0 HE1 TYR A 2 -0.994 -5.259 -6.717 1.00 4.22 H new ATOM 0 HE2 TYR A 2 -3.924 -6.197 -3.764 1.00 43.14 H new ATOM 0 HH TYR A 2 -3.928 -7.075 -5.791 1.00 4.33 H new ATOM 44 N GLU A 3 -0.792 0.197 -3.936 1.00 35.15 N ATOM 45 CA GLU A 3 -1.728 1.111 -4.580 1.00 3.40 C ATOM 46 C GLU A 3 -1.200 1.561 -5.939 1.00 62.35 C ATOM 47 O GLU A 3 -1.782 1.245 -6.978 1.00 3.41 O ATOM 48 CB GLU A 3 -1.979 2.330 -3.690 1.00 3.41 C ATOM 49 CG GLU A 3 -2.629 1.989 -2.359 1.00 45.25 C ATOM 50 CD GLU A 3 -3.880 2.804 -2.095 1.00 45.42 C ATOM 51 OE1 GLU A 3 -4.942 2.456 -2.651 1.00 34.21 O ATOM 52 OE2 GLU A 3 -3.796 3.790 -1.334 1.00 10.35 O ATOM 0 H GLU A 3 0.002 0.653 -3.486 1.00 35.15 H new ATOM 0 HA GLU A 3 -2.668 0.581 -4.731 1.00 3.40 H new ATOM 0 HB2 GLU A 3 -1.031 2.834 -3.503 1.00 3.41 H new ATOM 0 HB3 GLU A 3 -2.615 3.035 -4.225 1.00 3.41 H new ATOM 0 HG2 GLU A 3 -2.881 0.929 -2.343 1.00 45.25 H new ATOM 0 HG3 GLU A 3 -1.913 2.159 -1.555 1.00 45.25 H new ATOM 59 N ILE A 4 -0.095 2.299 -5.924 1.00 71.20 N ATOM 60 CA ILE A 4 0.511 2.791 -7.155 1.00 24.13 C ATOM 61 C ILE A 4 1.985 2.407 -7.233 1.00 61.00 C ATOM 62 O ILE A 4 2.753 2.996 -7.995 1.00 14.10 O ATOM 63 CB ILE A 4 0.384 4.321 -7.272 1.00 43.31 C ATOM 64 CG1 ILE A 4 -1.007 4.775 -6.824 1.00 45.21 C ATOM 65 CG2 ILE A 4 0.658 4.767 -8.700 1.00 45.55 C ATOM 66 CD1 ILE A 4 -2.131 4.161 -7.629 1.00 2.43 C ATOM 0 H ILE A 4 0.399 2.569 -5.073 1.00 71.20 H new ATOM 0 HA ILE A 4 -0.028 2.326 -7.980 1.00 24.13 H new ATOM 0 HB ILE A 4 1.124 4.783 -6.619 1.00 43.31 H new ATOM 0 HG12 ILE A 4 -1.142 4.520 -5.773 1.00 45.21 H new ATOM 0 HG13 ILE A 4 -1.068 5.861 -6.899 1.00 45.21 H new ATOM 0 HG21 ILE A 4 0.564 5.851 -8.767 1.00 45.55 H new ATOM 0 HG22 ILE A 4 1.667 4.472 -8.986 1.00 45.55 H new ATOM 0 HG23 ILE A 4 -0.061 4.299 -9.372 1.00 45.55 H new ATOM 0 HD11 ILE A 4 -3.088 4.527 -7.256 1.00 2.43 H new ATOM 0 HD12 ILE A 4 -2.020 4.437 -8.678 1.00 2.43 H new ATOM 0 HD13 ILE A 4 -2.096 3.076 -7.534 1.00 2.43 H new ATOM 78 N THR A 5 2.375 1.413 -6.441 1.00 2.12 N ATOM 79 CA THR A 5 3.757 0.949 -6.420 1.00 54.14 C ATOM 80 C THR A 5 3.849 -0.519 -6.819 1.00 23.31 C ATOM 81 O THR A 5 4.515 -0.868 -7.794 1.00 61.44 O ATOM 82 CB THR A 5 4.390 1.133 -5.028 1.00 63.54 C ATOM 83 OG1 THR A 5 4.828 2.486 -4.864 1.00 14.03 O ATOM 84 CG2 THR A 5 5.568 0.187 -4.841 1.00 55.51 C ATOM 0 H THR A 5 1.753 0.914 -5.805 1.00 2.12 H new ATOM 0 HA THR A 5 4.305 1.554 -7.142 1.00 54.14 H new ATOM 0 HB THR A 5 3.635 0.903 -4.276 1.00 63.54 H new ATOM 0 HG1 THR A 5 5.228 2.595 -3.976 1.00 14.03 H new ATOM 0 HG21 THR A 5 6.000 0.335 -3.851 1.00 55.51 H new ATOM 0 HG22 THR A 5 5.226 -0.843 -4.938 1.00 55.51 H new ATOM 0 HG23 THR A 5 6.323 0.392 -5.600 1.00 55.51 H new ATOM 92 N THR A 6 3.177 -1.378 -6.059 1.00 14.24 N ATOM 93 CA THR A 6 3.184 -2.809 -6.332 1.00 74.34 C ATOM 94 C THR A 6 1.985 -3.212 -7.183 1.00 75.21 C ATOM 95 O THR A 6 1.976 -4.282 -7.793 1.00 41.33 O ATOM 96 CB THR A 6 3.173 -3.631 -5.029 1.00 42.53 C ATOM 97 OG1 THR A 6 4.240 -3.205 -4.174 1.00 31.32 O ATOM 98 CG2 THR A 6 3.315 -5.116 -5.325 1.00 33.13 C ATOM 0 H THR A 6 2.620 -1.107 -5.249 1.00 14.24 H new ATOM 0 HA THR A 6 4.103 -3.021 -6.879 1.00 74.34 H new ATOM 0 HB THR A 6 2.219 -3.467 -4.529 1.00 42.53 H new ATOM 0 HG1 THR A 6 3.896 -2.567 -3.514 1.00 31.32 H new ATOM 0 HG21 THR A 6 3.305 -5.676 -4.390 1.00 33.13 H new ATOM 0 HG22 THR A 6 2.486 -5.443 -5.953 1.00 33.13 H new ATOM 0 HG23 THR A 6 4.256 -5.295 -5.845 1.00 33.13 H new ATOM 106 N ILE A 7 0.974 -2.350 -7.220 1.00 5.32 N ATOM 107 CA ILE A 7 -0.229 -2.616 -7.998 1.00 21.01 C ATOM 108 C ILE A 7 0.091 -2.724 -9.485 1.00 53.00 C ATOM 109 O ILE A 7 -0.561 -3.468 -10.219 1.00 23.33 O ATOM 110 CB ILE A 7 -1.288 -1.517 -7.790 1.00 71.43 C ATOM 111 CG1 ILE A 7 -2.638 -2.141 -7.431 1.00 30.55 C ATOM 112 CG2 ILE A 7 -1.412 -0.658 -9.040 1.00 21.22 C ATOM 113 CD1 ILE A 7 -3.307 -2.846 -8.590 1.00 43.54 C ATOM 0 H ILE A 7 0.965 -1.461 -6.720 1.00 5.32 H new ATOM 0 HA ILE A 7 -0.630 -3.566 -7.645 1.00 21.01 H new ATOM 0 HB ILE A 7 -0.972 -0.880 -6.964 1.00 71.43 H new ATOM 0 HG12 ILE A 7 -2.495 -2.852 -6.618 1.00 30.55 H new ATOM 0 HG13 ILE A 7 -3.302 -1.361 -7.059 1.00 30.55 H new ATOM 0 HG21 ILE A 7 -2.164 0.114 -8.878 1.00 21.22 H new ATOM 0 HG22 ILE A 7 -0.452 -0.190 -9.256 1.00 21.22 H new ATOM 0 HG23 ILE A 7 -1.709 -1.282 -9.883 1.00 21.22 H new ATOM 0 HD11 ILE A 7 -4.259 -3.264 -8.261 1.00 43.54 H new ATOM 0 HD12 ILE A 7 -3.482 -2.134 -9.397 1.00 43.54 H new ATOM 0 HD13 ILE A 7 -2.663 -3.649 -8.948 1.00 43.54 H new ATOM 125 N HIS A 8 1.099 -1.977 -9.924 1.00 21.22 N ATOM 126 CA HIS A 8 1.508 -1.991 -11.324 1.00 14.41 C ATOM 127 C HIS A 8 2.433 -3.170 -11.609 1.00 13.03 C ATOM 128 O HIS A 8 2.910 -3.340 -12.730 1.00 4.34 O ATOM 129 CB HIS A 8 2.207 -0.680 -11.686 1.00 12.13 C ATOM 130 CG HIS A 8 1.453 0.146 -12.682 1.00 11.12 C ATOM 131 ND1 HIS A 8 0.239 0.738 -12.404 1.00 33.42 N ATOM 132 CD2 HIS A 8 1.748 0.480 -13.960 1.00 22.40 C ATOM 133 CE1 HIS A 8 -0.181 1.398 -13.468 1.00 71.44 C ATOM 134 NE2 HIS A 8 0.717 1.257 -14.427 1.00 2.34 N ATOM 0 H HIS A 8 1.647 -1.355 -9.331 1.00 21.22 H new ATOM 0 HA HIS A 8 0.613 -2.098 -11.937 1.00 14.41 H new ATOM 0 HB2 HIS A 8 2.355 -0.094 -10.779 1.00 12.13 H new ATOM 0 HB3 HIS A 8 3.196 -0.904 -12.086 1.00 12.13 H new ATOM 0 HD2 HIS A 8 2.631 0.189 -14.510 1.00 22.40 H new ATOM 0 HE1 HIS A 8 -1.102 1.958 -13.542 1.00 71.44 H new ATOM 0 HE2 HIS A 8 0.654 1.660 -15.362 1.00 2.34 H new ATOM 142 N ASN A 9 2.681 -3.981 -10.586 1.00 23.32 N ATOM 143 CA ASN A 9 3.551 -5.144 -10.726 1.00 55.02 C ATOM 144 C ASN A 9 2.794 -6.430 -10.409 1.00 72.32 C ATOM 145 O ASN A 9 3.095 -7.492 -10.956 1.00 44.12 O ATOM 146 CB ASN A 9 4.765 -5.013 -9.805 1.00 31.24 C ATOM 147 CG ASN A 9 5.261 -3.584 -9.701 1.00 14.31 C ATOM 148 OD1 ASN A 9 5.151 -2.807 -10.649 1.00 40.44 O ATOM 149 ND2 ASN A 9 5.810 -3.231 -8.545 1.00 11.35 N ATOM 0 H ASN A 9 2.292 -3.855 -9.651 1.00 23.32 H new ATOM 0 HA ASN A 9 3.892 -5.189 -11.760 1.00 55.02 H new ATOM 0 HB2 ASN A 9 4.505 -5.377 -8.811 1.00 31.24 H new ATOM 0 HB3 ASN A 9 5.570 -5.648 -10.177 1.00 31.24 H new ATOM 0 HD21 ASN A 9 6.161 -2.282 -8.416 1.00 11.35 H new ATOM 0 HD22 ASN A 9 5.880 -3.909 -7.786 1.00 11.35 H new ATOM 156 N LEU A 10 1.809 -6.328 -9.523 1.00 43.23 N ATOM 157 CA LEU A 10 1.008 -7.483 -9.133 1.00 52.42 C ATOM 158 C LEU A 10 -0.315 -7.509 -9.892 1.00 51.31 C ATOM 159 O LEU A 10 -1.059 -8.488 -9.831 1.00 64.13 O ATOM 160 CB LEU A 10 0.744 -7.460 -7.627 1.00 1.14 C ATOM 161 CG LEU A 10 -0.342 -8.410 -7.121 1.00 24.32 C ATOM 162 CD1 LEU A 10 -0.013 -9.846 -7.500 1.00 32.03 C ATOM 163 CD2 LEU A 10 -0.506 -8.279 -5.614 1.00 3.24 C ATOM 0 H LEU A 10 1.546 -5.457 -9.061 1.00 43.23 H new ATOM 0 HA LEU A 10 1.568 -8.384 -9.384 1.00 52.42 H new ATOM 0 HB2 LEU A 10 1.675 -7.697 -7.112 1.00 1.14 H new ATOM 0 HB3 LEU A 10 0.471 -6.444 -7.342 1.00 1.14 H new ATOM 0 HG LEU A 10 -1.285 -8.137 -7.594 1.00 24.32 H new ATOM 0 HD11 LEU A 10 -0.797 -10.508 -7.132 1.00 32.03 H new ATOM 0 HD12 LEU A 10 0.053 -9.930 -8.585 1.00 32.03 H new ATOM 0 HD13 LEU A 10 0.941 -10.130 -7.055 1.00 32.03 H new ATOM 0 HD21 LEU A 10 -1.283 -8.963 -5.272 1.00 3.24 H new ATOM 0 HD22 LEU A 10 0.436 -8.525 -5.123 1.00 3.24 H new ATOM 0 HD23 LEU A 10 -0.788 -7.256 -5.366 1.00 3.24 H new ATOM 175 N PHE A 11 -0.602 -6.427 -10.609 1.00 3.34 N ATOM 176 CA PHE A 11 -1.834 -6.326 -11.381 1.00 54.30 C ATOM 177 C PHE A 11 -1.533 -6.089 -12.858 1.00 60.30 C ATOM 178 O PHE A 11 -2.437 -6.080 -13.693 1.00 53.13 O ATOM 179 CB PHE A 11 -2.709 -5.193 -10.840 1.00 10.13 C ATOM 180 CG PHE A 11 -4.145 -5.587 -10.640 1.00 25.01 C ATOM 181 CD1 PHE A 11 -5.064 -5.448 -11.667 1.00 14.25 C ATOM 182 CD2 PHE A 11 -4.574 -6.096 -9.425 1.00 31.30 C ATOM 183 CE1 PHE A 11 -6.386 -5.810 -11.486 1.00 51.11 C ATOM 184 CE2 PHE A 11 -5.894 -6.460 -9.239 1.00 33.52 C ATOM 185 CZ PHE A 11 -6.802 -6.316 -10.270 1.00 43.11 C ATOM 0 H PHE A 11 0.003 -5.608 -10.671 1.00 3.34 H new ATOM 0 HA PHE A 11 -2.371 -7.269 -11.284 1.00 54.30 H new ATOM 0 HB2 PHE A 11 -2.299 -4.850 -9.890 1.00 10.13 H new ATOM 0 HB3 PHE A 11 -2.665 -4.350 -11.529 1.00 10.13 H new ATOM 0 HD1 PHE A 11 -4.744 -5.052 -12.620 1.00 14.25 H new ATOM 0 HD2 PHE A 11 -3.869 -6.210 -8.615 1.00 31.30 H new ATOM 0 HE1 PHE A 11 -7.093 -5.697 -12.295 1.00 51.11 H new ATOM 0 HE2 PHE A 11 -6.216 -6.857 -8.288 1.00 33.52 H new ATOM 0 HZ PHE A 11 -7.834 -6.598 -10.126 1.00 43.11 H new ATOM 195 N ARG A 12 -0.256 -5.898 -13.172 1.00 23.31 N ATOM 196 CA ARG A 12 0.166 -5.660 -14.547 1.00 73.00 C ATOM 197 C ARG A 12 -0.438 -6.698 -15.488 1.00 63.43 C ATOM 198 O ARG A 12 -0.835 -6.380 -16.610 1.00 25.15 O ATOM 199 CB ARG A 12 1.692 -5.690 -14.648 1.00 31.52 C ATOM 200 CG ARG A 12 2.332 -6.819 -13.856 1.00 1.44 C ATOM 201 CD ARG A 12 3.337 -7.590 -14.697 1.00 2.41 C ATOM 202 NE ARG A 12 4.540 -7.926 -13.941 1.00 22.35 N ATOM 203 CZ ARG A 12 5.455 -7.033 -13.579 1.00 61.52 C ATOM 204 NH1 ARG A 12 5.304 -5.757 -13.903 1.00 44.32 N ATOM 205 NH2 ARG A 12 6.523 -7.417 -12.892 1.00 22.22 N ATOM 0 H ARG A 12 0.505 -5.903 -12.492 1.00 23.31 H new ATOM 0 HA ARG A 12 -0.191 -4.674 -14.844 1.00 73.00 H new ATOM 0 HB2 ARG A 12 1.977 -5.786 -15.696 1.00 31.52 H new ATOM 0 HB3 ARG A 12 2.090 -4.739 -14.295 1.00 31.52 H new ATOM 0 HG2 ARG A 12 2.829 -6.411 -12.976 1.00 1.44 H new ATOM 0 HG3 ARG A 12 1.558 -7.498 -13.499 1.00 1.44 H new ATOM 0 HD2 ARG A 12 2.874 -8.505 -15.067 1.00 2.41 H new ATOM 0 HD3 ARG A 12 3.611 -6.996 -15.569 1.00 2.41 H new ATOM 0 HE ARG A 12 4.686 -8.900 -13.676 1.00 22.35 H new ATOM 0 HH11 ARG A 12 4.484 -5.459 -14.431 1.00 44.32 H new ATOM 0 HH12 ARG A 12 6.008 -5.073 -13.624 1.00 44.32 H new ATOM 0 HH21 ARG A 12 6.642 -8.398 -12.641 1.00 22.22 H new ATOM 0 HH22 ARG A 12 7.225 -6.731 -12.615 1.00 22.22 H new ATOM 219 N LYS A 13 -0.503 -7.942 -15.025 1.00 14.00 N ATOM 220 CA LYS A 13 -1.059 -9.028 -15.824 1.00 24.24 C ATOM 221 C LYS A 13 -2.497 -8.725 -16.230 1.00 12.43 C ATOM 222 O LYS A 13 -2.858 -8.831 -17.403 1.00 23.13 O ATOM 223 CB LYS A 13 -1.005 -10.343 -15.042 1.00 3.32 C ATOM 224 CG LYS A 13 -0.965 -11.576 -15.927 1.00 42.04 C ATOM 225 CD LYS A 13 -1.472 -12.806 -15.194 1.00 24.25 C ATOM 226 CE LYS A 13 -1.716 -13.964 -16.149 1.00 55.22 C ATOM 227 NZ LYS A 13 -1.133 -15.236 -15.641 1.00 3.13 N ATOM 0 H LYS A 13 -0.177 -8.223 -14.100 1.00 14.00 H new ATOM 0 HA LYS A 13 -0.458 -9.124 -16.728 1.00 24.24 H new ATOM 0 HB2 LYS A 13 -0.124 -10.338 -14.400 1.00 3.32 H new ATOM 0 HB3 LYS A 13 -1.875 -10.403 -14.389 1.00 3.32 H new ATOM 0 HG2 LYS A 13 -1.571 -11.406 -16.817 1.00 42.04 H new ATOM 0 HG3 LYS A 13 0.057 -11.749 -16.266 1.00 42.04 H new ATOM 0 HD2 LYS A 13 -0.747 -13.104 -14.437 1.00 24.25 H new ATOM 0 HD3 LYS A 13 -2.397 -12.563 -14.671 1.00 24.25 H new ATOM 0 HE2 LYS A 13 -2.788 -14.091 -16.299 1.00 55.22 H new ATOM 0 HE3 LYS A 13 -1.283 -13.730 -17.122 1.00 55.22 H new ATOM 0 HZ1 LYS A 13 -1.321 -16.000 -16.321 1.00 3.13 H new ATOM 0 HZ2 LYS A 13 -0.106 -15.124 -15.522 1.00 3.13 H new ATOM 0 HZ3 LYS A 13 -1.564 -15.474 -14.725 1.00 3.13 H new ATOM 241 N LEU A 14 -3.315 -8.345 -15.254 1.00 21.10 N ATOM 242 CA LEU A 14 -4.715 -8.024 -15.510 1.00 63.12 C ATOM 243 C LEU A 14 -4.840 -6.724 -16.298 1.00 61.12 C ATOM 244 O LEU A 14 -5.590 -6.645 -17.272 1.00 12.44 O ATOM 245 CB LEU A 14 -5.482 -7.911 -14.192 1.00 0.52 C ATOM 246 CG LEU A 14 -5.648 -9.207 -13.398 1.00 2.21 C ATOM 247 CD1 LEU A 14 -6.367 -8.940 -12.085 1.00 32.22 C ATOM 248 CD2 LEU A 14 -6.401 -10.243 -14.220 1.00 4.13 C ATOM 0 H LEU A 14 -3.033 -8.252 -14.278 1.00 21.10 H new ATOM 0 HA LEU A 14 -5.144 -8.830 -16.105 1.00 63.12 H new ATOM 0 HB2 LEU A 14 -4.972 -7.184 -13.560 1.00 0.52 H new ATOM 0 HB3 LEU A 14 -6.473 -7.510 -14.405 1.00 0.52 H new ATOM 0 HG LEU A 14 -4.657 -9.602 -13.172 1.00 2.21 H new ATOM 0 HD11 LEU A 14 -6.476 -9.874 -11.533 1.00 32.22 H new ATOM 0 HD12 LEU A 14 -5.788 -8.233 -11.491 1.00 32.22 H new ATOM 0 HD13 LEU A 14 -7.353 -8.522 -12.288 1.00 32.22 H new ATOM 0 HD21 LEU A 14 -6.510 -11.159 -13.639 1.00 4.13 H new ATOM 0 HD22 LEU A 14 -7.387 -9.857 -14.477 1.00 4.13 H new ATOM 0 HD23 LEU A 14 -5.846 -10.456 -15.133 1.00 4.13 H new ATOM 260 N THR A 15 -4.098 -5.706 -15.873 1.00 31.24 N ATOM 261 CA THR A 15 -4.125 -4.410 -16.538 1.00 61.04 C ATOM 262 C THR A 15 -3.940 -4.561 -18.044 1.00 24.31 C ATOM 263 O THR A 15 -4.537 -3.826 -18.830 1.00 51.42 O ATOM 264 CB THR A 15 -3.032 -3.474 -15.990 1.00 3.14 C ATOM 265 OG1 THR A 15 -1.738 -3.951 -16.377 1.00 34.12 O ATOM 266 CG2 THR A 15 -3.110 -3.381 -14.473 1.00 54.53 C ATOM 0 H THR A 15 -3.471 -5.755 -15.070 1.00 31.24 H new ATOM 0 HA THR A 15 -5.103 -3.972 -16.336 1.00 61.04 H new ATOM 0 HB THR A 15 -3.193 -2.481 -16.409 1.00 3.14 H new ATOM 0 HG1 THR A 15 -1.775 -4.921 -16.515 1.00 34.12 H new ATOM 0 HG21 THR A 15 -2.328 -2.714 -14.109 1.00 54.53 H new ATOM 0 HG22 THR A 15 -4.085 -2.990 -14.182 1.00 54.53 H new ATOM 0 HG23 THR A 15 -2.973 -4.372 -14.040 1.00 54.53 H new ATOM 274 N HIS A 16 -3.109 -5.520 -18.440 1.00 25.32 N ATOM 275 CA HIS A 16 -2.846 -5.769 -19.853 1.00 3.21 C ATOM 276 C HIS A 16 -3.857 -6.755 -20.428 1.00 74.43 C ATOM 277 O HIS A 16 -4.156 -6.727 -21.622 1.00 60.53 O ATOM 278 CB HIS A 16 -1.427 -6.306 -20.043 1.00 20.34 C ATOM 279 CG HIS A 16 -0.692 -5.668 -21.181 1.00 21.11 C ATOM 280 ND1 HIS A 16 -1.319 -5.214 -22.322 1.00 14.24 N ATOM 281 CD2 HIS A 16 0.626 -5.408 -21.349 1.00 14.41 C ATOM 282 CE1 HIS A 16 -0.419 -4.703 -23.143 1.00 34.12 C ATOM 283 NE2 HIS A 16 0.769 -4.808 -22.576 1.00 30.01 N ATOM 0 H HIS A 16 -2.606 -6.137 -17.802 1.00 25.32 H new ATOM 0 HA HIS A 16 -2.943 -4.824 -20.387 1.00 3.21 H new ATOM 0 HB2 HIS A 16 -0.862 -6.150 -19.124 1.00 20.34 H new ATOM 0 HB3 HIS A 16 -1.474 -7.382 -20.210 1.00 20.34 H new ATOM 0 HD2 HIS A 16 1.417 -5.631 -20.649 1.00 14.41 H new ATOM 0 HE1 HIS A 16 -0.621 -4.273 -24.113 1.00 34.12 H new ATOM 0 HE2 HIS A 16 1.650 -4.494 -22.983 1.00 30.01 H new ATOM 291 N ARG A 17 -4.380 -7.626 -19.572 1.00 34.54 N ATOM 292 CA ARG A 17 -5.357 -8.623 -19.995 1.00 44.14 C ATOM 293 C ARG A 17 -6.771 -8.194 -19.616 1.00 40.00 C ATOM 294 O ARG A 17 -7.462 -7.536 -20.395 1.00 42.12 O ATOM 295 CB ARG A 17 -5.038 -9.980 -19.366 1.00 63.31 C ATOM 296 CG ARG A 17 -4.052 -10.809 -20.173 1.00 25.01 C ATOM 297 CD ARG A 17 -2.757 -10.050 -20.420 1.00 54.23 C ATOM 298 NE ARG A 17 -1.599 -10.939 -20.455 1.00 13.14 N ATOM 299 CZ ARG A 17 -0.431 -10.604 -20.992 1.00 75.20 C ATOM 300 NH1 ARG A 17 -0.268 -9.407 -21.537 1.00 4.42 N ATOM 301 NH2 ARG A 17 0.576 -11.468 -20.985 1.00 34.13 N ATOM 0 H ARG A 17 -4.144 -7.662 -18.580 1.00 34.54 H new ATOM 0 HA ARG A 17 -5.302 -8.711 -21.080 1.00 44.14 H new ATOM 0 HB2 ARG A 17 -4.634 -9.821 -18.366 1.00 63.31 H new ATOM 0 HB3 ARG A 17 -5.964 -10.544 -19.250 1.00 63.31 H new ATOM 0 HG2 ARG A 17 -3.836 -11.737 -19.643 1.00 25.01 H new ATOM 0 HG3 ARG A 17 -4.502 -11.084 -21.127 1.00 25.01 H new ATOM 0 HD2 ARG A 17 -2.828 -9.510 -21.364 1.00 54.23 H new ATOM 0 HD3 ARG A 17 -2.618 -9.305 -19.636 1.00 54.23 H new ATOM 0 HE ARG A 17 -1.692 -11.868 -20.045 1.00 13.14 H new ATOM 0 HH11 ARG A 17 -1.040 -8.741 -21.545 1.00 4.42 H new ATOM 0 HH12 ARG A 17 0.630 -9.152 -21.949 1.00 4.42 H new ATOM 0 HH21 ARG A 17 0.454 -12.390 -20.567 1.00 34.13 H new ATOM 0 HH22 ARG A 17 1.472 -11.210 -21.398 1.00 34.13 H new ATOM 315 N LEU A 18 -7.196 -8.571 -18.415 1.00 62.33 N ATOM 316 CA LEU A 18 -8.528 -8.226 -17.932 1.00 34.40 C ATOM 317 C LEU A 18 -8.448 -7.453 -16.620 1.00 13.41 C ATOM 318 O LEU A 18 -8.707 -8.000 -15.548 1.00 14.53 O ATOM 319 CB LEU A 18 -9.366 -9.492 -17.741 1.00 13.33 C ATOM 320 CG LEU A 18 -8.754 -10.575 -16.852 1.00 45.30 C ATOM 321 CD1 LEU A 18 -9.744 -11.013 -15.785 1.00 33.22 C ATOM 322 CD2 LEU A 18 -8.309 -11.764 -17.690 1.00 63.15 C ATOM 0 H LEU A 18 -6.637 -9.116 -17.758 1.00 62.33 H new ATOM 0 HA LEU A 18 -9.005 -7.591 -18.678 1.00 34.40 H new ATOM 0 HB2 LEU A 18 -10.329 -9.206 -17.319 1.00 13.33 H new ATOM 0 HB3 LEU A 18 -9.563 -9.924 -18.722 1.00 13.33 H new ATOM 0 HG LEU A 18 -7.878 -10.158 -16.355 1.00 45.30 H new ATOM 0 HD11 LEU A 18 -9.290 -11.784 -15.162 1.00 33.22 H new ATOM 0 HD12 LEU A 18 -10.013 -10.158 -15.165 1.00 33.22 H new ATOM 0 HD13 LEU A 18 -10.640 -11.412 -16.261 1.00 33.22 H new ATOM 0 HD21 LEU A 18 -7.876 -12.525 -17.041 1.00 63.15 H new ATOM 0 HD22 LEU A 18 -9.168 -12.181 -18.215 1.00 63.15 H new ATOM 0 HD23 LEU A 18 -7.563 -11.439 -18.416 1.00 63.15 H new ATOM 334 N PHE A 19 -8.090 -6.176 -16.713 1.00 21.34 N ATOM 335 CA PHE A 19 -7.977 -5.326 -15.533 1.00 31.40 C ATOM 336 C PHE A 19 -9.225 -5.436 -14.662 1.00 71.20 C ATOM 337 O PHE A 19 -9.151 -5.338 -13.437 1.00 41.21 O ATOM 338 CB PHE A 19 -7.757 -3.870 -15.947 1.00 1.11 C ATOM 339 CG PHE A 19 -7.269 -2.996 -14.827 1.00 53.42 C ATOM 340 CD1 PHE A 19 -6.251 -3.423 -13.990 1.00 52.11 C ATOM 341 CD2 PHE A 19 -7.829 -1.746 -14.612 1.00 24.40 C ATOM 342 CE1 PHE A 19 -5.801 -2.621 -12.959 1.00 13.45 C ATOM 343 CE2 PHE A 19 -7.383 -0.939 -13.582 1.00 65.52 C ATOM 344 CZ PHE A 19 -6.367 -1.377 -12.755 1.00 42.11 C ATOM 0 H PHE A 19 -7.873 -5.707 -17.593 1.00 21.34 H new ATOM 0 HA PHE A 19 -7.119 -5.665 -14.952 1.00 31.40 H new ATOM 0 HB2 PHE A 19 -7.035 -3.838 -16.763 1.00 1.11 H new ATOM 0 HB3 PHE A 19 -8.693 -3.465 -16.332 1.00 1.11 H new ATOM 0 HD1 PHE A 19 -5.804 -4.394 -14.145 1.00 52.11 H new ATOM 0 HD2 PHE A 19 -8.623 -1.399 -15.257 1.00 24.40 H new ATOM 0 HE1 PHE A 19 -5.007 -2.966 -12.313 1.00 13.45 H new ATOM 0 HE2 PHE A 19 -7.828 0.032 -13.424 1.00 65.52 H new ATOM 0 HZ PHE A 19 -6.016 -0.748 -11.950 1.00 42.11 H new ATOM 354 N ARG A 20 -10.371 -5.640 -15.304 1.00 30.24 N ATOM 355 CA ARG A 20 -11.636 -5.762 -14.589 1.00 2.43 C ATOM 356 C ARG A 20 -12.279 -7.121 -14.848 1.00 44.02 C ATOM 357 O ARG A 20 -12.261 -8.001 -13.988 1.00 32.32 O ATOM 358 CB ARG A 20 -12.593 -4.644 -15.009 1.00 22.53 C ATOM 359 CG ARG A 20 -12.696 -3.518 -13.994 1.00 51.50 C ATOM 360 CD ARG A 20 -12.788 -2.161 -14.675 1.00 70.14 C ATOM 361 NE ARG A 20 -12.275 -1.088 -13.829 1.00 5.51 N ATOM 362 CZ ARG A 20 -12.266 0.191 -14.188 1.00 51.30 C ATOM 363 NH1 ARG A 20 -12.741 0.554 -15.371 1.00 53.15 N ATOM 364 NH2 ARG A 20 -11.782 1.110 -13.362 1.00 51.44 N ATOM 0 H ARG A 20 -10.449 -5.724 -16.317 1.00 30.24 H new ATOM 0 HA ARG A 20 -11.431 -5.675 -13.522 1.00 2.43 H new ATOM 0 HB2 ARG A 20 -12.262 -4.233 -15.963 1.00 22.53 H new ATOM 0 HB3 ARG A 20 -13.584 -5.067 -15.171 1.00 22.53 H new ATOM 0 HG2 ARG A 20 -13.574 -3.672 -13.366 1.00 51.50 H new ATOM 0 HG3 ARG A 20 -11.827 -3.538 -13.337 1.00 51.50 H new ATOM 0 HD2 ARG A 20 -12.227 -2.186 -15.609 1.00 70.14 H new ATOM 0 HD3 ARG A 20 -13.827 -1.954 -14.932 1.00 70.14 H new ATOM 0 HE ARG A 20 -11.903 -1.334 -12.912 1.00 5.51 H new ATOM 0 HH11 ARG A 20 -13.115 -0.149 -16.008 1.00 53.15 H new ATOM 0 HH12 ARG A 20 -12.733 1.537 -15.644 1.00 53.15 H new ATOM 0 HH21 ARG A 20 -11.416 0.835 -12.450 1.00 51.44 H new ATOM 0 HH22 ARG A 20 -11.776 2.092 -13.639 1.00 51.44 H new ATOM 378 N ARG A 21 -12.845 -7.284 -16.039 1.00 55.02 N ATOM 379 CA ARG A 21 -13.495 -8.535 -16.411 1.00 54.12 C ATOM 380 C ARG A 21 -12.544 -9.715 -16.236 1.00 10.11 C ATOM 381 O ARG A 21 -12.920 -10.752 -15.690 1.00 32.20 O ATOM 382 CB ARG A 21 -13.983 -8.470 -17.860 1.00 1.12 C ATOM 383 CG ARG A 21 -12.891 -8.112 -18.855 1.00 23.55 C ATOM 384 CD ARG A 21 -13.198 -6.809 -19.575 1.00 73.11 C ATOM 385 NE ARG A 21 -12.073 -6.354 -20.388 1.00 33.33 N ATOM 386 CZ ARG A 21 -11.732 -6.908 -21.546 1.00 52.21 C ATOM 387 NH1 ARG A 21 -12.426 -7.931 -22.025 1.00 40.04 N ATOM 388 NH2 ARG A 21 -10.695 -6.438 -22.228 1.00 15.43 N ATOM 0 H ARG A 21 -12.867 -6.566 -16.763 1.00 55.02 H new ATOM 0 HA ARG A 21 -14.351 -8.680 -15.752 1.00 54.12 H new ATOM 0 HB2 ARG A 21 -14.411 -9.434 -18.134 1.00 1.12 H new ATOM 0 HB3 ARG A 21 -14.784 -7.734 -17.932 1.00 1.12 H new ATOM 0 HG2 ARG A 21 -11.937 -8.025 -18.334 1.00 23.55 H new ATOM 0 HG3 ARG A 21 -12.784 -8.915 -19.584 1.00 23.55 H new ATOM 0 HD2 ARG A 21 -14.073 -6.944 -20.210 1.00 73.11 H new ATOM 0 HD3 ARG A 21 -13.450 -6.041 -18.843 1.00 73.11 H new ATOM 0 HE ARG A 21 -11.519 -5.568 -20.048 1.00 33.33 H new ATOM 0 HH11 ARG A 21 -13.224 -8.294 -21.504 1.00 40.04 H new ATOM 0 HH12 ARG A 21 -12.162 -8.355 -22.915 1.00 40.04 H new ATOM 0 HH21 ARG A 21 -10.159 -5.651 -21.863 1.00 15.43 H new ATOM 0 HH22 ARG A 21 -10.434 -6.864 -23.117 1.00 15.43 H new TER 402 ARG A 21