USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 190 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+ -121:sc= 0.137 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -0.0159 X(o=-0.016,f=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS :FLIP no HD1:sc= -5.02! C(o=-7!,f=-5!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.325 0.000 0.000 1.00 0.00 N ATOM 2 CA LYS A 1 2.073 0.000 -1.245 1.00 0.00 C ATOM 3 C LYS A 1 3.571 0.033 -0.935 1.00 0.00 C ATOM 4 O LYS A 1 3.966 0.125 0.226 1.00 0.00 O ATOM 5 CB LYS A 1 1.607 1.142 -2.150 1.00 0.00 C ATOM 6 CG LYS A 1 1.768 0.773 -3.627 1.00 0.00 C ATOM 7 CD LYS A 1 0.469 1.020 -4.398 1.00 0.00 C ATOM 8 CE LYS A 1 -0.368 -0.258 -4.485 1.00 0.00 C ATOM 9 NZ LYS A 1 -0.769 -0.520 -5.886 1.00 0.00 N ATOM 0 H1 LYS A 1 0.730 -0.852 0.048 1.00 0.00 H new ATOM 0 H2 LYS A 1 1.987 0.005 0.802 1.00 0.00 H new ATOM 0 H3 LYS A 1 0.722 0.846 0.043 1.00 0.00 H new ATOM 0 HA LYS A 1 1.883 -0.916 -1.804 1.00 0.00 H new ATOM 0 HB2 LYS A 1 0.562 1.373 -1.941 1.00 0.00 H new ATOM 0 HB3 LYS A 1 2.182 2.042 -1.932 1.00 0.00 H new ATOM 0 HG2 LYS A 1 2.574 1.361 -4.067 1.00 0.00 H new ATOM 0 HG3 LYS A 1 2.054 -0.275 -3.715 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -0.107 1.803 -3.906 1.00 0.00 H new ATOM 0 HD3 LYS A 1 0.700 1.377 -5.402 1.00 0.00 H new ATOM 0 HE2 LYS A 1 0.205 -1.102 -4.100 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -1.255 -0.163 -3.858 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -1.336 -1.391 -5.928 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -1.333 0.278 -6.241 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 0.081 -0.632 -6.475 1.00 0.00 H new ATOM 23 N ASN A 2 4.364 -0.044 -1.994 1.00 0.00 N ATOM 24 CA ASN A 2 5.810 -0.024 -1.850 1.00 0.00 C ATOM 25 C ASN A 2 6.221 1.212 -1.046 1.00 0.00 C ATOM 26 O ASN A 2 5.369 1.989 -0.618 1.00 0.00 O ATOM 27 CB ASN A 2 6.499 0.048 -3.214 1.00 0.00 C ATOM 28 CG ASN A 2 6.381 -1.283 -3.959 1.00 0.00 C ATOM 29 OD1 ASN A 2 5.677 -1.411 -4.947 1.00 0.00 O ATOM 30 ND2 ASN A 2 7.108 -2.264 -3.431 1.00 0.00 N ATOM 0 H ASN A 2 4.032 -0.120 -2.956 1.00 0.00 H new ATOM 0 HA ASN A 2 6.111 -0.941 -1.343 1.00 0.00 H new ATOM 0 HB2 ASN A 2 6.051 0.843 -3.810 1.00 0.00 H new ATOM 0 HB3 ASN A 2 7.551 0.303 -3.081 1.00 0.00 H new ATOM 0 HD21 ASN A 2 7.098 -3.192 -3.855 1.00 0.00 H new ATOM 0 HD22 ASN A 2 7.676 -2.089 -2.602 1.00 0.00 H new ATOM 37 N LEU A 3 7.526 1.354 -0.866 1.00 0.00 N ATOM 38 CA LEU A 3 8.060 2.482 -0.122 1.00 0.00 C ATOM 39 C LEU A 3 7.287 2.634 1.190 1.00 0.00 C ATOM 40 O LEU A 3 6.516 3.578 1.354 1.00 0.00 O ATOM 41 CB LEU A 3 8.058 3.744 -0.987 1.00 0.00 C ATOM 42 CG LEU A 3 8.905 3.686 -2.259 1.00 0.00 C ATOM 43 CD1 LEU A 3 10.359 3.338 -1.935 1.00 0.00 C ATOM 44 CD2 LEU A 3 8.298 2.720 -3.279 1.00 0.00 C ATOM 0 H LEU A 3 8.229 0.707 -1.223 1.00 0.00 H new ATOM 0 HA LEU A 3 9.103 2.306 0.141 1.00 0.00 H new ATOM 0 HB2 LEU A 3 7.029 3.965 -1.269 1.00 0.00 H new ATOM 0 HB3 LEU A 3 8.408 4.578 -0.379 1.00 0.00 H new ATOM 0 HG LEU A 3 8.905 4.676 -2.714 1.00 0.00 H new ATOM 0 HD11 LEU A 3 10.939 3.303 -2.857 1.00 0.00 H new ATOM 0 HD12 LEU A 3 10.776 4.097 -1.273 1.00 0.00 H new ATOM 0 HD13 LEU A 3 10.400 2.366 -1.444 1.00 0.00 H new ATOM 0 HD21 LEU A 3 8.920 2.698 -4.174 1.00 0.00 H new ATOM 0 HD22 LEU A 3 8.247 1.720 -2.848 1.00 0.00 H new ATOM 0 HD23 LEU A 3 7.294 3.053 -3.543 1.00 0.00 H new ATOM 56 N ARG A 4 7.519 1.689 2.090 1.00 0.00 N ATOM 57 CA ARG A 4 6.855 1.706 3.381 1.00 0.00 C ATOM 58 C ARG A 4 7.382 2.862 4.235 1.00 0.00 C ATOM 59 O ARG A 4 8.011 2.638 5.268 1.00 0.00 O ATOM 60 CB ARG A 4 7.070 0.389 4.129 1.00 0.00 C ATOM 61 CG ARG A 4 8.561 0.115 4.338 1.00 0.00 C ATOM 62 CD ARG A 4 8.882 -1.365 4.117 1.00 0.00 C ATOM 63 NE ARG A 4 10.327 -1.534 3.847 1.00 0.00 N ATOM 64 CZ ARG A 4 10.888 -1.383 2.639 1.00 0.00 C ATOM 65 NH1 ARG A 4 10.130 -1.059 1.584 1.00 0.00 N ATOM 66 NH2 ARG A 4 12.208 -1.556 2.488 1.00 0.00 N ATOM 0 H ARG A 4 8.158 0.907 1.950 1.00 0.00 H new ATOM 0 HA ARG A 4 5.788 1.839 3.202 1.00 0.00 H new ATOM 0 HB2 ARG A 4 6.565 0.428 5.094 1.00 0.00 H new ATOM 0 HB3 ARG A 4 6.621 -0.430 3.567 1.00 0.00 H new ATOM 0 HG2 ARG A 4 9.147 0.725 3.650 1.00 0.00 H new ATOM 0 HG3 ARG A 4 8.850 0.407 5.348 1.00 0.00 H new ATOM 0 HD2 ARG A 4 8.598 -1.943 4.997 1.00 0.00 H new ATOM 0 HD3 ARG A 4 8.300 -1.751 3.280 1.00 0.00 H new ATOM 0 HE ARG A 4 10.934 -1.781 4.629 1.00 0.00 H new ATOM 0 HH11 ARG A 4 9.125 -0.927 1.699 1.00 0.00 H new ATOM 0 HH12 ARG A 4 10.557 -0.944 0.665 1.00 0.00 H new ATOM 0 HH21 ARG A 4 12.785 -1.802 3.292 1.00 0.00 H new ATOM 0 HH22 ARG A 4 12.636 -1.441 1.569 1.00 0.00 H new ATOM 80 N ARG A 5 7.107 4.072 3.770 1.00 0.00 N ATOM 81 CA ARG A 5 7.546 5.262 4.478 1.00 0.00 C ATOM 82 C ARG A 5 9.014 5.557 4.162 1.00 0.00 C ATOM 83 O ARG A 5 9.565 6.553 4.627 1.00 0.00 O ATOM 84 CB ARG A 5 7.380 5.097 5.990 1.00 0.00 C ATOM 85 CG ARG A 5 6.829 6.376 6.624 1.00 0.00 C ATOM 86 CD ARG A 5 5.320 6.266 6.857 1.00 0.00 C ATOM 87 NE ARG A 5 5.043 5.258 7.905 1.00 0.00 N ATOM 88 CZ ARG A 5 5.108 5.505 9.221 1.00 0.00 C ATOM 89 NH1 ARG A 5 5.443 6.727 9.657 1.00 0.00 N ATOM 90 NH2 ARG A 5 4.839 4.529 10.099 1.00 0.00 N ATOM 0 H ARG A 5 6.586 4.254 2.912 1.00 0.00 H new ATOM 0 HA ARG A 5 6.925 6.093 4.145 1.00 0.00 H new ATOM 0 HB2 ARG A 5 6.707 4.265 6.197 1.00 0.00 H new ATOM 0 HB3 ARG A 5 8.341 4.849 6.440 1.00 0.00 H new ATOM 0 HG2 ARG A 5 7.334 6.563 7.571 1.00 0.00 H new ATOM 0 HG3 ARG A 5 7.040 7.227 5.977 1.00 0.00 H new ATOM 0 HD2 ARG A 5 4.918 7.234 7.156 1.00 0.00 H new ATOM 0 HD3 ARG A 5 4.820 5.986 5.930 1.00 0.00 H new ATOM 0 HE ARG A 5 4.787 4.317 7.607 1.00 0.00 H new ATOM 0 HH11 ARG A 5 5.648 7.469 8.988 1.00 0.00 H new ATOM 0 HH12 ARG A 5 5.493 6.915 10.658 1.00 0.00 H new ATOM 0 HH21 ARG A 5 4.585 3.599 9.766 1.00 0.00 H new ATOM 0 HH22 ARG A 5 4.888 4.716 11.100 1.00 0.00 H new ATOM 104 N ILE A 6 9.605 4.671 3.373 1.00 0.00 N ATOM 105 CA ILE A 6 10.998 4.824 2.990 1.00 0.00 C ATOM 106 C ILE A 6 11.333 6.313 2.882 1.00 0.00 C ATOM 107 O ILE A 6 12.440 6.730 3.219 1.00 0.00 O ATOM 108 CB ILE A 6 11.292 4.033 1.713 1.00 0.00 C ATOM 109 CG1 ILE A 6 11.149 2.529 1.955 1.00 0.00 C ATOM 110 CG2 ILE A 6 12.668 4.394 1.149 1.00 0.00 C ATOM 111 CD1 ILE A 6 12.016 1.732 0.978 1.00 0.00 C ATOM 0 H ILE A 6 9.145 3.846 2.989 1.00 0.00 H new ATOM 0 HA ILE A 6 11.652 4.405 3.755 1.00 0.00 H new ATOM 0 HB ILE A 6 10.553 4.310 0.961 1.00 0.00 H new ATOM 0 HG12 ILE A 6 11.438 2.293 2.979 1.00 0.00 H new ATOM 0 HG13 ILE A 6 10.105 2.236 1.842 1.00 0.00 H new ATOM 0 HG21 ILE A 6 12.852 3.818 0.242 1.00 0.00 H new ATOM 0 HG22 ILE A 6 12.698 5.458 0.915 1.00 0.00 H new ATOM 0 HG23 ILE A 6 13.436 4.163 1.887 1.00 0.00 H new ATOM 0 HD11 ILE A 6 11.896 0.666 1.171 1.00 0.00 H new ATOM 0 HD12 ILE A 6 11.709 1.952 -0.044 1.00 0.00 H new ATOM 0 HD13 ILE A 6 13.062 2.009 1.110 1.00 0.00 H new ATOM 123 N THR A 7 10.357 7.073 2.410 1.00 0.00 N ATOM 124 CA THR A 7 10.534 8.507 2.253 1.00 0.00 C ATOM 125 C THR A 7 11.372 9.070 3.403 1.00 0.00 C ATOM 126 O THR A 7 12.146 10.006 3.211 1.00 0.00 O ATOM 127 CB THR A 7 9.148 9.145 2.142 1.00 0.00 C ATOM 128 OG1 THR A 7 9.002 9.420 0.751 1.00 0.00 O ATOM 129 CG2 THR A 7 9.084 10.524 2.803 1.00 0.00 C ATOM 0 H THR A 7 9.440 6.723 2.131 1.00 0.00 H new ATOM 0 HA THR A 7 11.089 8.740 1.344 1.00 0.00 H new ATOM 0 HB THR A 7 8.408 8.488 2.600 1.00 0.00 H new ATOM 0 HG1 THR A 7 8.129 9.834 0.589 1.00 0.00 H new ATOM 0 HG21 THR A 7 8.079 10.933 2.696 1.00 0.00 H new ATOM 0 HG22 THR A 7 9.327 10.432 3.861 1.00 0.00 H new ATOM 0 HG23 THR A 7 9.800 11.191 2.323 1.00 0.00 H new ATOM 137 N ARG A 8 11.189 8.475 4.572 1.00 0.00 N ATOM 138 CA ARG A 8 11.919 8.905 5.753 1.00 0.00 C ATOM 139 C ARG A 8 13.416 8.642 5.577 1.00 0.00 C ATOM 140 O ARG A 8 14.237 9.524 5.822 1.00 0.00 O ATOM 141 CB ARG A 8 11.423 8.175 7.003 1.00 0.00 C ATOM 142 CG ARG A 8 10.943 9.167 8.063 1.00 0.00 C ATOM 143 CD ARG A 8 9.626 8.706 8.690 1.00 0.00 C ATOM 144 NE ARG A 8 8.815 9.879 9.085 1.00 0.00 N ATOM 145 CZ ARG A 8 7.856 9.848 10.020 1.00 0.00 C ATOM 146 NH1 ARG A 8 7.581 8.704 10.662 1.00 0.00 N ATOM 147 NH2 ARG A 8 7.170 10.961 10.314 1.00 0.00 N ATOM 0 H ARG A 8 10.546 7.699 4.727 1.00 0.00 H new ATOM 0 HA ARG A 8 11.747 9.974 5.878 1.00 0.00 H new ATOM 0 HB2 ARG A 8 10.609 7.501 6.736 1.00 0.00 H new ATOM 0 HB3 ARG A 8 12.225 7.560 7.412 1.00 0.00 H new ATOM 0 HG2 ARG A 8 11.702 9.271 8.838 1.00 0.00 H new ATOM 0 HG3 ARG A 8 10.810 10.150 7.612 1.00 0.00 H new ATOM 0 HD2 ARG A 8 9.071 8.092 7.980 1.00 0.00 H new ATOM 0 HD3 ARG A 8 9.827 8.083 9.561 1.00 0.00 H new ATOM 0 HE ARG A 8 8.997 10.766 8.616 1.00 0.00 H new ATOM 0 HH11 ARG A 8 8.102 7.856 10.439 1.00 0.00 H new ATOM 0 HH12 ARG A 8 6.851 8.681 11.374 1.00 0.00 H new ATOM 0 HH21 ARG A 8 7.378 11.832 9.826 1.00 0.00 H new ATOM 0 HH22 ARG A 8 6.440 10.937 11.026 1.00 0.00 H new ATOM 161 N LYS A 9 13.725 7.425 5.153 1.00 0.00 N ATOM 162 CA LYS A 9 15.108 7.035 4.941 1.00 0.00 C ATOM 163 C LYS A 9 15.703 7.876 3.810 1.00 0.00 C ATOM 164 O LYS A 9 16.900 8.158 3.805 1.00 0.00 O ATOM 165 CB LYS A 9 15.210 5.527 4.706 1.00 0.00 C ATOM 166 CG LYS A 9 15.184 4.762 6.031 1.00 0.00 C ATOM 167 CD LYS A 9 16.260 3.675 6.058 1.00 0.00 C ATOM 168 CE LYS A 9 17.644 4.280 6.303 1.00 0.00 C ATOM 169 NZ LYS A 9 18.551 3.273 6.898 1.00 0.00 N ATOM 0 H LYS A 9 13.041 6.696 4.951 1.00 0.00 H new ATOM 0 HA LYS A 9 15.701 7.235 5.833 1.00 0.00 H new ATOM 0 HB2 LYS A 9 14.384 5.197 4.075 1.00 0.00 H new ATOM 0 HB3 LYS A 9 16.131 5.301 4.169 1.00 0.00 H new ATOM 0 HG2 LYS A 9 15.341 5.455 6.858 1.00 0.00 H new ATOM 0 HG3 LYS A 9 14.202 4.311 6.175 1.00 0.00 H new ATOM 0 HD2 LYS A 9 16.032 2.952 6.841 1.00 0.00 H new ATOM 0 HD3 LYS A 9 16.258 3.133 5.112 1.00 0.00 H new ATOM 0 HE2 LYS A 9 18.060 4.643 5.363 1.00 0.00 H new ATOM 0 HE3 LYS A 9 17.559 5.140 6.968 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 19.486 3.699 7.058 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 18.160 2.946 7.804 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 18.645 2.465 6.250 1.00 0.00 H new ATOM 183 N ILE A 10 14.839 8.251 2.878 1.00 0.00 N ATOM 184 CA ILE A 10 15.264 9.054 1.743 1.00 0.00 C ATOM 185 C ILE A 10 15.864 10.367 2.249 1.00 0.00 C ATOM 186 O ILE A 10 16.965 10.744 1.853 1.00 0.00 O ATOM 187 CB ILE A 10 14.108 9.244 0.759 1.00 0.00 C ATOM 188 CG1 ILE A 10 13.454 7.904 0.415 1.00 0.00 C ATOM 189 CG2 ILE A 10 14.571 9.993 -0.492 1.00 0.00 C ATOM 190 CD1 ILE A 10 14.196 7.209 -0.728 1.00 0.00 C ATOM 0 H ILE A 10 13.847 8.014 2.885 1.00 0.00 H new ATOM 0 HA ILE A 10 16.046 8.541 1.184 1.00 0.00 H new ATOM 0 HB ILE A 10 13.348 9.859 1.240 1.00 0.00 H new ATOM 0 HG12 ILE A 10 13.450 7.261 1.295 1.00 0.00 H new ATOM 0 HG13 ILE A 10 12.413 8.065 0.133 1.00 0.00 H new ATOM 0 HG21 ILE A 10 13.730 10.115 -1.175 1.00 0.00 H new ATOM 0 HG22 ILE A 10 14.953 10.974 -0.208 1.00 0.00 H new ATOM 0 HG23 ILE A 10 15.360 9.425 -0.985 1.00 0.00 H new ATOM 0 HD11 ILE A 10 13.711 6.259 -0.952 1.00 0.00 H new ATOM 0 HD12 ILE A 10 14.177 7.844 -1.614 1.00 0.00 H new ATOM 0 HD13 ILE A 10 15.230 7.028 -0.434 1.00 0.00 H new ATOM 202 N ILE A 11 15.112 11.028 3.117 1.00 0.00 N ATOM 203 CA ILE A 11 15.555 12.292 3.681 1.00 0.00 C ATOM 204 C ILE A 11 16.735 12.039 4.622 1.00 0.00 C ATOM 205 O ILE A 11 17.637 12.869 4.728 1.00 0.00 O ATOM 206 CB ILE A 11 14.386 13.023 4.344 1.00 0.00 C ATOM 207 CG1 ILE A 11 13.805 12.198 5.495 1.00 0.00 C ATOM 208 CG2 ILE A 11 13.320 13.399 3.313 1.00 0.00 C ATOM 209 CD1 ILE A 11 12.850 13.038 6.344 1.00 0.00 C ATOM 0 H ILE A 11 14.199 10.712 3.444 1.00 0.00 H new ATOM 0 HA ILE A 11 15.910 12.957 2.894 1.00 0.00 H new ATOM 0 HB ILE A 11 14.762 13.952 4.772 1.00 0.00 H new ATOM 0 HG12 ILE A 11 13.277 11.332 5.096 1.00 0.00 H new ATOM 0 HG13 ILE A 11 14.614 11.818 6.119 1.00 0.00 H new ATOM 0 HG21 ILE A 11 12.500 13.917 3.810 1.00 0.00 H new ATOM 0 HG22 ILE A 11 13.758 14.052 2.558 1.00 0.00 H new ATOM 0 HG23 ILE A 11 12.941 12.496 2.835 1.00 0.00 H new ATOM 0 HD11 ILE A 11 12.451 12.428 7.155 1.00 0.00 H new ATOM 0 HD12 ILE A 11 13.387 13.890 6.761 1.00 0.00 H new ATOM 0 HD13 ILE A 11 12.030 13.396 5.722 1.00 0.00 H new ATOM 221 N HIS A 12 16.690 10.891 5.280 1.00 0.00 N ATOM 222 CA HIS A 12 17.744 10.518 6.209 1.00 0.00 C ATOM 223 C HIS A 12 19.081 10.450 5.467 1.00 0.00 C ATOM 224 O HIS A 12 20.048 11.099 5.862 1.00 0.00 O ATOM 225 CB HIS A 12 17.398 9.214 6.929 1.00 0.00 C ATOM 226 CG HIS A 12 18.592 8.504 7.522 1.00 0.00 C ATOM 227 ND1 HIS A 12 19.834 8.269 7.010 1.00 0.00 N flip ATOM 228 CD2 HIS A 12 18.579 7.945 8.788 1.00 0.00 C flip ATOM 229 CE1 HIS A 12 20.542 7.603 7.915 1.00 0.00 C flip ATOM 230 NE2 HIS A 12 19.765 7.401 9.018 1.00 0.00 N flip ATOM 0 H HIS A 12 15.940 10.206 5.189 1.00 0.00 H new ATOM 0 HA HIS A 12 17.836 11.279 6.984 1.00 0.00 H new ATOM 0 HB2 HIS A 12 16.684 9.428 7.724 1.00 0.00 H new ATOM 0 HB3 HIS A 12 16.902 8.544 6.227 1.00 0.00 H new ATOM 0 HD2 HIS A 12 17.744 7.951 9.472 1.00 0.00 H new ATOM 0 HE1 HIS A 12 21.564 7.275 7.797 1.00 0.00 H new ATOM 0 HE2 HIS A 12 20.047 6.916 9.870 1.00 0.00 H new ATOM 239 N ILE A 13 19.092 9.657 4.405 1.00 0.00 N ATOM 240 CA ILE A 13 20.293 9.495 3.605 1.00 0.00 C ATOM 241 C ILE A 13 20.942 10.863 3.384 1.00 0.00 C ATOM 242 O ILE A 13 22.069 11.097 3.818 1.00 0.00 O ATOM 243 CB ILE A 13 19.976 8.748 2.308 1.00 0.00 C ATOM 244 CG1 ILE A 13 19.261 7.427 2.596 1.00 0.00 C ATOM 245 CG2 ILE A 13 21.240 8.544 1.469 1.00 0.00 C ATOM 246 CD1 ILE A 13 20.182 6.235 2.331 1.00 0.00 C ATOM 0 H ILE A 13 18.288 9.120 4.081 1.00 0.00 H new ATOM 0 HA ILE A 13 21.021 8.878 4.131 1.00 0.00 H new ATOM 0 HB ILE A 13 19.294 9.362 1.719 1.00 0.00 H new ATOM 0 HG12 ILE A 13 18.927 7.409 3.633 1.00 0.00 H new ATOM 0 HG13 ILE A 13 18.370 7.348 1.973 1.00 0.00 H new ATOM 0 HG21 ILE A 13 20.986 8.011 0.553 1.00 0.00 H new ATOM 0 HG22 ILE A 13 21.670 9.513 1.217 1.00 0.00 H new ATOM 0 HG23 ILE A 13 21.965 7.962 2.039 1.00 0.00 H new ATOM 0 HD11 ILE A 13 19.648 5.309 2.544 1.00 0.00 H new ATOM 0 HD12 ILE A 13 20.495 6.242 1.287 1.00 0.00 H new ATOM 0 HD13 ILE A 13 21.060 6.304 2.973 1.00 0.00 H new ATOM 258 N ILE A 14 20.203 11.731 2.709 1.00 0.00 N ATOM 259 CA ILE A 14 20.692 13.069 2.425 1.00 0.00 C ATOM 260 C ILE A 14 21.194 13.709 3.721 1.00 0.00 C ATOM 261 O ILE A 14 22.257 14.328 3.740 1.00 0.00 O ATOM 262 CB ILE A 14 19.619 13.891 1.709 1.00 0.00 C ATOM 263 CG1 ILE A 14 18.871 13.040 0.680 1.00 0.00 C ATOM 264 CG2 ILE A 14 20.220 15.151 1.082 1.00 0.00 C ATOM 265 CD1 ILE A 14 19.804 12.010 0.040 1.00 0.00 C ATOM 0 H ILE A 14 19.269 11.533 2.350 1.00 0.00 H new ATOM 0 HA ILE A 14 21.539 13.028 1.740 1.00 0.00 H new ATOM 0 HB ILE A 14 18.889 14.217 2.450 1.00 0.00 H new ATOM 0 HG12 ILE A 14 18.036 12.531 1.162 1.00 0.00 H new ATOM 0 HG13 ILE A 14 18.449 13.683 -0.092 1.00 0.00 H new ATOM 0 HG21 ILE A 14 19.436 15.717 0.579 1.00 0.00 H new ATOM 0 HG22 ILE A 14 20.669 15.767 1.861 1.00 0.00 H new ATOM 0 HG23 ILE A 14 20.984 14.868 0.358 1.00 0.00 H new ATOM 0 HD11 ILE A 14 19.248 11.418 -0.687 1.00 0.00 H new ATOM 0 HD12 ILE A 14 20.624 12.524 -0.461 1.00 0.00 H new ATOM 0 HD13 ILE A 14 20.205 11.353 0.812 1.00 0.00 H new ATOM 277 N LYS A 15 20.406 13.538 4.772 1.00 0.00 N ATOM 278 CA LYS A 15 20.758 14.092 6.069 1.00 0.00 C ATOM 279 C LYS A 15 21.900 13.274 6.675 1.00 0.00 C ATOM 280 O LYS A 15 22.488 13.671 7.679 1.00 0.00 O ATOM 281 CB LYS A 15 19.522 14.181 6.966 1.00 0.00 C ATOM 282 CG LYS A 15 19.167 15.638 7.268 1.00 0.00 C ATOM 283 CD LYS A 15 17.666 15.798 7.515 1.00 0.00 C ATOM 284 CE LYS A 15 16.896 15.862 6.195 1.00 0.00 C ATOM 285 NZ LYS A 15 15.445 16.007 6.447 1.00 0.00 N ATOM 0 H LYS A 15 19.525 13.024 4.752 1.00 0.00 H new ATOM 0 HA LYS A 15 21.120 15.114 5.961 1.00 0.00 H new ATOM 0 HB2 LYS A 15 18.679 13.691 6.479 1.00 0.00 H new ATOM 0 HB3 LYS A 15 19.706 13.647 7.898 1.00 0.00 H new ATOM 0 HG2 LYS A 15 19.721 15.977 8.143 1.00 0.00 H new ATOM 0 HG3 LYS A 15 19.471 16.270 6.434 1.00 0.00 H new ATOM 0 HD2 LYS A 15 17.301 14.963 8.113 1.00 0.00 H new ATOM 0 HD3 LYS A 15 17.483 16.705 8.091 1.00 0.00 H new ATOM 0 HE2 LYS A 15 17.253 16.702 5.599 1.00 0.00 H new ATOM 0 HE3 LYS A 15 17.082 14.958 5.615 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 14.938 16.049 5.540 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 15.105 15.192 6.997 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 15.271 16.882 6.982 1.00 0.00 H new ATOM 299 N LYS A 16 22.180 12.146 6.038 1.00 0.00 N ATOM 300 CA LYS A 16 23.241 11.268 6.502 1.00 0.00 C ATOM 301 C LYS A 16 24.367 11.245 5.466 1.00 0.00 C ATOM 302 O LYS A 16 25.543 11.193 5.824 1.00 0.00 O ATOM 303 CB LYS A 16 22.684 9.883 6.835 1.00 0.00 C ATOM 304 CG LYS A 16 22.958 9.518 8.296 1.00 0.00 C ATOM 305 CD LYS A 16 24.375 9.926 8.706 1.00 0.00 C ATOM 306 CE LYS A 16 25.075 8.794 9.459 1.00 0.00 C ATOM 307 NZ LYS A 16 26.484 8.673 9.021 1.00 0.00 N ATOM 0 H LYS A 16 21.691 11.820 5.205 1.00 0.00 H new ATOM 0 HA LYS A 16 23.669 11.645 7.431 1.00 0.00 H new ATOM 0 HB2 LYS A 16 21.611 9.864 6.647 1.00 0.00 H new ATOM 0 HB3 LYS A 16 23.136 9.138 6.180 1.00 0.00 H new ATOM 0 HG2 LYS A 16 22.232 10.013 8.941 1.00 0.00 H new ATOM 0 HG3 LYS A 16 22.829 8.445 8.437 1.00 0.00 H new ATOM 0 HD2 LYS A 16 24.952 10.189 7.820 1.00 0.00 H new ATOM 0 HD3 LYS A 16 24.334 10.815 9.335 1.00 0.00 H new ATOM 0 HE2 LYS A 16 25.037 8.985 10.532 1.00 0.00 H new ATOM 0 HE3 LYS A 16 24.551 7.854 9.283 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 26.944 7.900 9.542 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 26.514 8.470 8.002 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 26.984 9.565 9.211 1.00 0.00 H new ATOM 321 N TYR A 17 23.968 11.285 4.204 1.00 0.00 N ATOM 322 CA TYR A 17 24.928 11.269 3.114 1.00 0.00 C ATOM 323 C TYR A 17 25.168 12.681 2.574 1.00 0.00 C ATOM 324 O TYR A 17 25.853 12.856 1.567 1.00 0.00 O ATOM 325 CB TYR A 17 24.301 10.414 2.011 1.00 0.00 C ATOM 326 CG TYR A 17 24.933 9.028 1.865 1.00 0.00 C ATOM 327 CD1 TYR A 17 25.060 8.207 2.967 1.00 0.00 C ATOM 328 CD2 TYR A 17 25.374 8.598 0.630 1.00 0.00 C ATOM 329 CE1 TYR A 17 25.654 6.903 2.829 1.00 0.00 C ATOM 330 CE2 TYR A 17 25.968 7.294 0.492 1.00 0.00 C ATOM 331 CZ TYR A 17 26.079 6.510 1.598 1.00 0.00 C ATOM 332 OH TYR A 17 26.640 5.278 1.467 1.00 0.00 O ATOM 0 H TYR A 17 22.992 11.329 3.912 1.00 0.00 H new ATOM 0 HA TYR A 17 25.887 10.876 3.453 1.00 0.00 H new ATOM 0 HB2 TYR A 17 23.237 10.297 2.216 1.00 0.00 H new ATOM 0 HB3 TYR A 17 24.387 10.943 1.062 1.00 0.00 H new ATOM 0 HD1 TYR A 17 24.714 8.543 3.933 1.00 0.00 H new ATOM 0 HD2 TYR A 17 25.273 9.240 -0.233 1.00 0.00 H new ATOM 0 HE1 TYR A 17 25.760 6.251 3.684 1.00 0.00 H new ATOM 0 HE2 TYR A 17 26.318 6.946 -0.469 1.00 0.00 H new ATOM 0 HH TYR A 17 26.895 5.132 0.532 1.00 0.00 H new ATOM 342 N GLY A 18 24.590 13.651 3.267 1.00 0.00 N ATOM 343 CA GLY A 18 24.732 15.041 2.869 1.00 0.00 C ATOM 344 C GLY A 18 26.095 15.290 2.221 1.00 0.00 C ATOM 345 O GLY A 18 26.869 16.121 2.694 1.00 0.00 O ATOM 0 H GLY A 18 24.023 13.502 4.101 1.00 0.00 H new ATOM 0 HA2 GLY A 18 23.939 15.305 2.169 1.00 0.00 H new ATOM 0 HA3 GLY A 18 24.616 15.686 3.740 1.00 0.00 H new TER 349 GLY A 18