USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 237 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 4 LYS NZ :NH3+ -154:sc= -0.0424 (180deg=-0.595) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 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 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 179:sc= -0.0906 (180deg=-0.0917) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0186) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 23 N ARG A 2 -11.489 -3.619 14.000 1.00 61.22 N ATOM 24 CA ARG A 2 -11.766 -2.419 13.222 1.00 43.42 C ATOM 25 C ARG A 2 -10.563 -2.036 12.364 1.00 63.01 C ATOM 26 O ARG A 2 -10.716 -1.544 11.246 1.00 61.13 O ATOM 27 CB ARG A 2 -12.135 -1.258 14.148 1.00 23.42 C ATOM 28 CG ARG A 2 -13.235 -0.366 13.598 1.00 13.03 C ATOM 29 CD ARG A 2 -14.570 -1.091 13.552 1.00 31.42 C ATOM 30 NE ARG A 2 -15.468 -0.653 14.616 1.00 34.22 N ATOM 31 CZ ARG A 2 -16.124 0.502 14.596 1.00 12.12 C ATOM 32 NH1 ARG A 2 -15.981 1.331 13.571 1.00 51.44 N ATOM 33 NH2 ARG A 2 -16.923 0.832 15.602 1.00 75.42 N ATOM 0 HA ARG A 2 -12.608 -2.631 12.563 1.00 43.42 H new ATOM 0 HB2 ARG A 2 -12.452 -1.659 15.111 1.00 23.42 H new ATOM 0 HB3 ARG A 2 -11.246 -0.654 14.331 1.00 23.42 H new ATOM 0 HG2 ARG A 2 -13.325 0.526 14.218 1.00 13.03 H new ATOM 0 HG3 ARG A 2 -12.967 -0.032 12.596 1.00 13.03 H new ATOM 0 HD2 ARG A 2 -15.043 -0.919 12.585 1.00 31.42 H new ATOM 0 HD3 ARG A 2 -14.402 -2.165 13.638 1.00 31.42 H new ATOM 0 HE ARG A 2 -15.599 -1.268 15.419 1.00 34.22 H new ATOM 0 HH11 ARG A 2 -15.366 1.082 12.796 1.00 51.44 H new ATOM 0 HH12 ARG A 2 -16.486 2.217 13.558 1.00 51.44 H new ATOM 0 HH21 ARG A 2 -17.035 0.198 16.393 1.00 75.42 H new ATOM 0 HH22 ARG A 2 -17.426 1.719 15.584 1.00 75.42 H new ATOM 47 N PHE A 3 -9.367 -2.266 12.896 1.00 71.20 N ATOM 48 CA PHE A 3 -8.137 -1.944 12.181 1.00 75.34 C ATOM 49 C PHE A 3 -8.020 -2.771 10.903 1.00 23.32 C ATOM 50 O PHE A 3 -7.353 -2.369 9.949 1.00 73.31 O ATOM 51 CB PHE A 3 -6.921 -2.192 13.075 1.00 12.35 C ATOM 52 CG PHE A 3 -6.616 -3.648 13.283 1.00 1.35 C ATOM 53 CD1 PHE A 3 -5.797 -4.329 12.398 1.00 61.21 C ATOM 54 CD2 PHE A 3 -7.149 -4.334 14.362 1.00 61.44 C ATOM 55 CE1 PHE A 3 -5.513 -5.669 12.586 1.00 61.41 C ATOM 56 CE2 PHE A 3 -6.868 -5.674 14.556 1.00 55.33 C ATOM 57 CZ PHE A 3 -6.050 -6.342 13.666 1.00 52.01 C ATOM 0 H PHE A 3 -9.223 -2.674 13.820 1.00 71.20 H new ATOM 0 HA PHE A 3 -8.169 -0.889 11.910 1.00 75.34 H new ATOM 0 HB2 PHE A 3 -6.051 -1.706 12.634 1.00 12.35 H new ATOM 0 HB3 PHE A 3 -7.091 -1.723 14.044 1.00 12.35 H new ATOM 0 HD1 PHE A 3 -5.375 -3.808 11.551 1.00 61.21 H new ATOM 0 HD2 PHE A 3 -7.791 -3.817 15.059 1.00 61.44 H new ATOM 0 HE1 PHE A 3 -4.872 -6.189 11.889 1.00 61.41 H new ATOM 0 HE2 PHE A 3 -7.288 -6.197 15.402 1.00 55.33 H new ATOM 0 HZ PHE A 3 -5.831 -7.389 13.814 1.00 52.01 H new ATOM 67 N LYS A 4 -8.671 -3.929 10.893 1.00 51.11 N ATOM 68 CA LYS A 4 -8.641 -4.815 9.735 1.00 14.41 C ATOM 69 C LYS A 4 -9.019 -4.060 8.464 1.00 11.05 C ATOM 70 O LYS A 4 -8.456 -4.302 7.396 1.00 12.43 O ATOM 71 CB LYS A 4 -9.595 -5.994 9.943 1.00 1.35 C ATOM 72 CG LYS A 4 -8.993 -7.337 9.568 1.00 4.53 C ATOM 73 CD LYS A 4 -9.645 -8.474 10.335 1.00 11.35 C ATOM 74 CE LYS A 4 -11.126 -8.592 10.005 1.00 24.14 C ATOM 75 NZ LYS A 4 -11.972 -7.839 10.972 1.00 25.41 N ATOM 0 H LYS A 4 -9.227 -4.276 11.675 1.00 51.11 H new ATOM 0 HA LYS A 4 -7.625 -5.194 9.624 1.00 14.41 H new ATOM 0 HB2 LYS A 4 -9.902 -6.022 10.989 1.00 1.35 H new ATOM 0 HB3 LYS A 4 -10.495 -5.831 9.351 1.00 1.35 H new ATOM 0 HG2 LYS A 4 -9.112 -7.504 8.497 1.00 4.53 H new ATOM 0 HG3 LYS A 4 -7.922 -7.326 9.772 1.00 4.53 H new ATOM 0 HD2 LYS A 4 -9.142 -9.411 10.096 1.00 11.35 H new ATOM 0 HD3 LYS A 4 -9.522 -8.310 11.406 1.00 11.35 H new ATOM 0 HE2 LYS A 4 -11.304 -8.217 8.997 1.00 24.14 H new ATOM 0 HE3 LYS A 4 -11.416 -9.643 10.010 1.00 24.14 H new ATOM 0 HZ1 LYS A 4 -12.920 -8.266 11.010 1.00 25.41 H new ATOM 0 HZ2 LYS A 4 -11.537 -7.876 11.916 1.00 25.41 H new ATOM 0 HZ3 LYS A 4 -12.051 -6.848 10.666 1.00 25.41 H new ATOM 89 N LYS A 5 -9.974 -3.145 8.587 1.00 14.43 N ATOM 90 CA LYS A 5 -10.427 -2.353 7.449 1.00 64.31 C ATOM 91 C LYS A 5 -9.342 -1.377 7.001 1.00 34.34 C ATOM 92 O LYS A 5 -9.229 -1.061 5.817 1.00 64.33 O ATOM 93 CB LYS A 5 -11.700 -1.586 7.809 1.00 53.41 C ATOM 94 CG LYS A 5 -12.967 -2.415 7.679 1.00 62.35 C ATOM 95 CD LYS A 5 -13.337 -3.077 8.995 1.00 73.13 C ATOM 96 CE LYS A 5 -14.781 -3.557 8.991 1.00 65.51 C ATOM 97 NZ LYS A 5 -14.876 -5.033 9.162 1.00 22.43 N ATOM 0 H LYS A 5 -10.450 -2.933 9.464 1.00 14.43 H new ATOM 0 HA LYS A 5 -10.642 -3.034 6.626 1.00 64.31 H new ATOM 0 HB2 LYS A 5 -11.617 -1.222 8.833 1.00 53.41 H new ATOM 0 HB3 LYS A 5 -11.781 -0.710 7.165 1.00 53.41 H new ATOM 0 HG2 LYS A 5 -13.787 -1.778 7.348 1.00 62.35 H new ATOM 0 HG3 LYS A 5 -12.827 -3.178 6.913 1.00 62.35 H new ATOM 0 HD2 LYS A 5 -12.672 -3.921 9.178 1.00 73.13 H new ATOM 0 HD3 LYS A 5 -13.189 -2.372 9.813 1.00 73.13 H new ATOM 0 HE2 LYS A 5 -15.330 -3.063 9.792 1.00 65.51 H new ATOM 0 HE3 LYS A 5 -15.257 -3.269 8.054 1.00 65.51 H new ATOM 0 HZ1 LYS A 5 -15.876 -5.320 9.154 1.00 22.43 H new ATOM 0 HZ2 LYS A 5 -14.374 -5.506 8.384 1.00 22.43 H new ATOM 0 HZ3 LYS A 5 -14.445 -5.306 10.068 1.00 22.43 H new ATOM 111 N PHE A 6 -8.548 -0.903 7.955 1.00 33.34 N ATOM 112 CA PHE A 6 -7.473 0.036 7.659 1.00 1.50 C ATOM 113 C PHE A 6 -6.367 -0.639 6.852 1.00 14.31 C ATOM 114 O PHE A 6 -5.808 -0.048 5.928 1.00 12.43 O ATOM 115 CB PHE A 6 -6.897 0.610 8.954 1.00 25.40 C ATOM 116 CG PHE A 6 -5.652 1.425 8.747 1.00 11.54 C ATOM 117 CD1 PHE A 6 -5.645 2.487 7.856 1.00 20.44 C ATOM 118 CD2 PHE A 6 -4.491 1.132 9.444 1.00 70.10 C ATOM 119 CE1 PHE A 6 -4.502 3.240 7.663 1.00 20.40 C ATOM 120 CE2 PHE A 6 -3.346 1.881 9.256 1.00 4.44 C ATOM 121 CZ PHE A 6 -3.350 2.937 8.363 1.00 34.13 C ATOM 0 H PHE A 6 -8.629 -1.154 8.940 1.00 33.34 H new ATOM 0 HA PHE A 6 -7.889 0.849 7.063 1.00 1.50 H new ATOM 0 HB2 PHE A 6 -7.653 1.231 9.434 1.00 25.40 H new ATOM 0 HB3 PHE A 6 -6.676 -0.209 9.638 1.00 25.40 H new ATOM 0 HD1 PHE A 6 -6.543 2.729 7.306 1.00 20.44 H new ATOM 0 HD2 PHE A 6 -4.481 0.308 10.142 1.00 70.10 H new ATOM 0 HE1 PHE A 6 -4.509 4.065 6.966 1.00 20.40 H new ATOM 0 HE2 PHE A 6 -2.448 1.642 9.806 1.00 4.44 H new ATOM 0 HZ PHE A 6 -2.455 3.523 8.213 1.00 34.13 H new ATOM 131 N PHE A 7 -6.058 -1.881 7.208 1.00 74.31 N ATOM 132 CA PHE A 7 -5.019 -2.638 6.518 1.00 32.03 C ATOM 133 C PHE A 7 -5.248 -2.627 5.011 1.00 54.23 C ATOM 134 O PHE A 7 -4.347 -2.308 4.235 1.00 70.31 O ATOM 135 CB PHE A 7 -4.984 -4.079 7.031 1.00 62.42 C ATOM 136 CG PHE A 7 -4.008 -4.953 6.295 1.00 72.12 C ATOM 137 CD1 PHE A 7 -2.664 -4.622 6.242 1.00 72.14 C ATOM 138 CD2 PHE A 7 -4.436 -6.105 5.655 1.00 52.42 C ATOM 139 CE1 PHE A 7 -1.764 -5.424 5.566 1.00 4.31 C ATOM 140 CE2 PHE A 7 -3.541 -6.910 4.977 1.00 71.12 C ATOM 141 CZ PHE A 7 -2.204 -6.570 4.931 1.00 4.33 C ATOM 0 H PHE A 7 -6.512 -2.385 7.970 1.00 74.31 H new ATOM 0 HA PHE A 7 -4.060 -2.163 6.724 1.00 32.03 H new ATOM 0 HB2 PHE A 7 -4.727 -4.073 8.090 1.00 62.42 H new ATOM 0 HB3 PHE A 7 -5.981 -4.511 6.947 1.00 62.42 H new ATOM 0 HD1 PHE A 7 -2.315 -3.727 6.735 1.00 72.14 H new ATOM 0 HD2 PHE A 7 -5.481 -6.377 5.687 1.00 52.42 H new ATOM 0 HE1 PHE A 7 -0.718 -5.156 5.534 1.00 4.31 H new ATOM 0 HE2 PHE A 7 -3.888 -7.806 4.483 1.00 71.12 H new ATOM 0 HZ PHE A 7 -1.504 -7.198 4.400 1.00 4.33 H new ATOM 151 N LYS A 8 -6.462 -2.979 4.600 1.00 54.11 N ATOM 152 CA LYS A 8 -6.813 -3.011 3.185 1.00 71.31 C ATOM 153 C LYS A 8 -6.637 -1.635 2.551 1.00 55.20 C ATOM 154 O LYS A 8 -6.397 -1.521 1.348 1.00 3.32 O ATOM 155 CB LYS A 8 -8.258 -3.486 3.007 1.00 23.44 C ATOM 156 CG LYS A 8 -8.576 -4.762 3.767 1.00 61.43 C ATOM 157 CD LYS A 8 -7.634 -5.890 3.380 1.00 25.52 C ATOM 158 CE LYS A 8 -8.108 -7.226 3.931 1.00 21.45 C ATOM 159 NZ LYS A 8 -7.739 -8.359 3.037 1.00 1.14 N ATOM 0 H LYS A 8 -7.220 -3.246 5.228 1.00 54.11 H new ATOM 0 HA LYS A 8 -6.143 -3.711 2.685 1.00 71.31 H new ATOM 0 HB2 LYS A 8 -8.934 -2.698 3.338 1.00 23.44 H new ATOM 0 HB3 LYS A 8 -8.451 -3.647 1.946 1.00 23.44 H new ATOM 0 HG2 LYS A 8 -8.502 -4.576 4.839 1.00 61.43 H new ATOM 0 HG3 LYS A 8 -9.605 -5.060 3.565 1.00 61.43 H new ATOM 0 HD2 LYS A 8 -7.561 -5.948 2.294 1.00 25.52 H new ATOM 0 HD3 LYS A 8 -6.634 -5.675 3.755 1.00 25.52 H new ATOM 0 HE2 LYS A 8 -7.674 -7.386 4.918 1.00 21.45 H new ATOM 0 HE3 LYS A 8 -9.190 -7.202 4.059 1.00 21.45 H new ATOM 0 HZ1 LYS A 8 -8.080 -9.251 3.448 1.00 1.14 H new ATOM 0 HZ2 LYS A 8 -8.174 -8.220 2.103 1.00 1.14 H new ATOM 0 HZ3 LYS A 8 -6.705 -8.398 2.935 1.00 1.14 H new ATOM 173 N LYS A 9 -6.759 -0.593 3.366 1.00 2.41 N ATOM 174 CA LYS A 9 -6.611 0.776 2.885 1.00 15.22 C ATOM 175 C LYS A 9 -5.138 1.139 2.722 1.00 13.41 C ATOM 176 O LYS A 9 -4.767 1.871 1.804 1.00 31.34 O ATOM 177 CB LYS A 9 -7.285 1.753 3.852 1.00 43.03 C ATOM 178 CG LYS A 9 -7.630 3.091 3.221 1.00 2.12 C ATOM 179 CD LYS A 9 -6.656 4.177 3.647 1.00 65.43 C ATOM 180 CE LYS A 9 -7.206 4.998 4.803 1.00 51.43 C ATOM 181 NZ LYS A 9 -6.935 6.452 4.628 1.00 53.43 N ATOM 0 H LYS A 9 -6.960 -0.670 4.363 1.00 2.41 H new ATOM 0 HA LYS A 9 -7.094 0.847 1.911 1.00 15.22 H new ATOM 0 HB2 LYS A 9 -8.196 1.297 4.239 1.00 43.03 H new ATOM 0 HB3 LYS A 9 -6.626 1.921 4.704 1.00 43.03 H new ATOM 0 HG2 LYS A 9 -7.618 2.996 2.135 1.00 2.12 H new ATOM 0 HG3 LYS A 9 -8.643 3.378 3.505 1.00 2.12 H new ATOM 0 HD2 LYS A 9 -5.709 3.723 3.940 1.00 65.43 H new ATOM 0 HD3 LYS A 9 -6.447 4.832 2.801 1.00 65.43 H new ATOM 0 HE2 LYS A 9 -8.281 4.836 4.885 1.00 51.43 H new ATOM 0 HE3 LYS A 9 -6.760 4.655 5.737 1.00 51.43 H new ATOM 0 HZ1 LYS A 9 -7.325 6.978 5.436 1.00 53.43 H new ATOM 0 HZ2 LYS A 9 -5.908 6.610 4.575 1.00 53.43 H new ATOM 0 HZ3 LYS A 9 -7.382 6.785 3.750 1.00 53.43 H new ATOM 195 N VAL A 10 -4.303 0.622 3.617 1.00 34.44 N ATOM 196 CA VAL A 10 -2.871 0.890 3.571 1.00 41.15 C ATOM 197 C VAL A 10 -2.234 0.259 2.338 1.00 60.05 C ATOM 198 O VAL A 10 -1.251 0.772 1.802 1.00 15.32 O ATOM 199 CB VAL A 10 -2.160 0.360 4.831 1.00 63.14 C ATOM 200 CG1 VAL A 10 -0.737 0.893 4.904 1.00 62.33 C ATOM 201 CG2 VAL A 10 -2.943 0.733 6.081 1.00 51.33 C ATOM 0 H VAL A 10 -4.594 0.015 4.383 1.00 34.44 H new ATOM 0 HA VAL A 10 -2.752 1.973 3.524 1.00 41.15 H new ATOM 0 HB VAL A 10 -2.113 -0.727 4.771 1.00 63.14 H new ATOM 0 HG11 VAL A 10 -0.250 0.508 5.800 1.00 62.33 H new ATOM 0 HG12 VAL A 10 -0.182 0.571 4.023 1.00 62.33 H new ATOM 0 HG13 VAL A 10 -0.758 1.982 4.941 1.00 62.33 H new ATOM 0 HG21 VAL A 10 -2.426 0.351 6.961 1.00 51.33 H new ATOM 0 HG22 VAL A 10 -3.023 1.818 6.150 1.00 51.33 H new ATOM 0 HG23 VAL A 10 -3.941 0.298 6.028 1.00 51.33 H new ATOM 211 N LYS A 11 -2.800 -0.858 1.892 1.00 5.52 N ATOM 212 CA LYS A 11 -2.289 -1.559 0.720 1.00 74.35 C ATOM 213 C LYS A 11 -2.428 -0.700 -0.532 1.00 44.11 C ATOM 214 O LYS A 11 -1.616 -0.790 -1.453 1.00 51.52 O ATOM 215 CB LYS A 11 -3.033 -2.883 0.529 1.00 42.32 C ATOM 216 CG LYS A 11 -2.879 -3.842 1.696 1.00 11.30 C ATOM 217 CD LYS A 11 -2.435 -5.219 1.233 1.00 41.13 C ATOM 218 CE LYS A 11 -3.600 -6.020 0.671 1.00 53.10 C ATOM 219 NZ LYS A 11 -3.264 -7.463 0.529 1.00 30.33 N ATOM 0 H LYS A 11 -3.613 -1.297 2.325 1.00 5.52 H new ATOM 0 HA LYS A 11 -1.231 -1.763 0.882 1.00 74.35 H new ATOM 0 HB2 LYS A 11 -4.092 -2.676 0.377 1.00 42.32 H new ATOM 0 HB3 LYS A 11 -2.670 -3.366 -0.378 1.00 42.32 H new ATOM 0 HG2 LYS A 11 -2.151 -3.443 2.402 1.00 11.30 H new ATOM 0 HG3 LYS A 11 -3.827 -3.924 2.228 1.00 11.30 H new ATOM 0 HD2 LYS A 11 -1.662 -5.116 0.472 1.00 41.13 H new ATOM 0 HD3 LYS A 11 -1.990 -5.759 2.069 1.00 41.13 H new ATOM 0 HE2 LYS A 11 -4.465 -5.911 1.326 1.00 53.10 H new ATOM 0 HE3 LYS A 11 -3.883 -5.616 -0.301 1.00 53.10 H new ATOM 0 HZ1 LYS A 11 -4.084 -7.974 0.143 1.00 30.33 H new ATOM 0 HZ2 LYS A 11 -2.455 -7.569 -0.116 1.00 30.33 H new ATOM 0 HZ3 LYS A 11 -3.018 -7.856 1.460 1.00 30.33 H new ATOM 233 N LYS A 12 -3.462 0.135 -0.560 1.00 23.41 N ATOM 234 CA LYS A 12 -3.706 1.013 -1.698 1.00 1.45 C ATOM 235 C LYS A 12 -2.724 2.180 -1.705 1.00 64.01 C ATOM 236 O LYS A 12 -2.085 2.460 -2.720 1.00 73.11 O ATOM 237 CB LYS A 12 -5.142 1.542 -1.661 1.00 32.32 C ATOM 238 CG LYS A 12 -6.126 0.685 -2.437 1.00 71.44 C ATOM 239 CD LYS A 12 -6.273 1.164 -3.871 1.00 1.30 C ATOM 240 CE LYS A 12 -7.489 2.063 -4.037 1.00 34.55 C ATOM 241 NZ LYS A 12 -7.342 3.339 -3.283 1.00 24.44 N ATOM 0 H LYS A 12 -4.144 0.222 0.193 1.00 23.41 H new ATOM 0 HA LYS A 12 -3.561 0.434 -2.610 1.00 1.45 H new ATOM 0 HB2 LYS A 12 -5.470 1.607 -0.623 1.00 32.32 H new ATOM 0 HB3 LYS A 12 -5.158 2.554 -2.065 1.00 32.32 H new ATOM 0 HG2 LYS A 12 -5.790 -0.352 -2.432 1.00 71.44 H new ATOM 0 HG3 LYS A 12 -7.098 0.708 -1.944 1.00 71.44 H new ATOM 0 HD2 LYS A 12 -5.375 1.706 -4.168 1.00 1.30 H new ATOM 0 HD3 LYS A 12 -6.361 0.305 -4.536 1.00 1.30 H new ATOM 0 HE2 LYS A 12 -7.638 2.281 -5.095 1.00 34.55 H new ATOM 0 HE3 LYS A 12 -8.379 1.537 -3.692 1.00 34.55 H new ATOM 0 HZ1 LYS A 12 -8.183 3.931 -3.435 1.00 24.44 H new ATOM 0 HZ2 LYS A 12 -7.242 3.133 -2.268 1.00 24.44 H new ATOM 0 HZ3 LYS A 12 -6.497 3.845 -3.618 1.00 24.44 H new ATOM 255 N SER A 13 -2.606 2.856 -0.567 1.00 23.10 N ATOM 256 CA SER A 13 -1.702 3.995 -0.444 1.00 74.51 C ATOM 257 C SER A 13 -0.248 3.548 -0.555 1.00 33.22 C ATOM 258 O SER A 13 0.508 4.053 -1.385 1.00 52.25 O ATOM 259 CB SER A 13 -1.928 4.710 0.890 1.00 54.33 C ATOM 260 OG SER A 13 -3.220 5.289 0.945 1.00 74.31 O ATOM 0 H SER A 13 -3.125 2.635 0.283 1.00 23.10 H new ATOM 0 HA SER A 13 -1.914 4.687 -1.259 1.00 74.51 H new ATOM 0 HB2 SER A 13 -1.808 4.003 1.710 1.00 54.33 H new ATOM 0 HB3 SER A 13 -1.173 5.485 1.024 1.00 54.33 H new ATOM 0 HG SER A 13 -3.341 5.738 1.808 1.00 74.31 H new ATOM 266 N VAL A 14 0.138 2.596 0.290 1.00 23.23 N ATOM 267 CA VAL A 14 1.502 2.080 0.288 1.00 34.31 C ATOM 268 C VAL A 14 1.894 1.571 -1.095 1.00 3.30 C ATOM 269 O VAL A 14 3.057 1.654 -1.492 1.00 2.30 O ATOM 270 CB VAL A 14 1.671 0.939 1.309 1.00 50.11 C ATOM 271 CG1 VAL A 14 3.005 0.236 1.108 1.00 22.22 C ATOM 272 CG2 VAL A 14 1.549 1.472 2.729 1.00 42.44 C ATOM 0 H VAL A 14 -0.474 2.167 0.984 1.00 23.23 H new ATOM 0 HA VAL A 14 2.155 2.907 0.567 1.00 34.31 H new ATOM 0 HB VAL A 14 0.876 0.211 1.149 1.00 50.11 H new ATOM 0 HG11 VAL A 14 3.107 -0.567 1.838 1.00 22.22 H new ATOM 0 HG12 VAL A 14 3.049 -0.181 0.102 1.00 22.22 H new ATOM 0 HG13 VAL A 14 3.817 0.951 1.240 1.00 22.22 H new ATOM 0 HG21 VAL A 14 1.671 0.652 3.437 1.00 42.44 H new ATOM 0 HG22 VAL A 14 2.321 2.221 2.904 1.00 42.44 H new ATOM 0 HG23 VAL A 14 0.567 1.925 2.864 1.00 42.44 H new ATOM 282 N LYS A 15 0.918 1.046 -1.825 1.00 73.31 N ATOM 283 CA LYS A 15 1.159 0.524 -3.166 1.00 3.23 C ATOM 284 C LYS A 15 1.890 1.552 -4.025 1.00 75.04 C ATOM 285 O LYS A 15 2.823 1.216 -4.755 1.00 33.23 O ATOM 286 CB LYS A 15 -0.163 0.136 -3.830 1.00 32.31 C ATOM 287 CG LYS A 15 -0.344 -1.363 -3.994 1.00 32.44 C ATOM 288 CD LYS A 15 -1.687 -1.697 -4.622 1.00 73.43 C ATOM 289 CE LYS A 15 -1.927 -3.199 -4.658 1.00 74.21 C ATOM 290 NZ LYS A 15 -1.064 -3.876 -5.665 1.00 41.23 N ATOM 0 H LYS A 15 -0.050 0.970 -1.511 1.00 73.31 H new ATOM 0 HA LYS A 15 1.787 -0.363 -3.077 1.00 3.23 H new ATOM 0 HB2 LYS A 15 -0.988 0.530 -3.236 1.00 32.31 H new ATOM 0 HB3 LYS A 15 -0.221 0.610 -4.810 1.00 32.31 H new ATOM 0 HG2 LYS A 15 0.458 -1.762 -4.615 1.00 32.44 H new ATOM 0 HG3 LYS A 15 -0.265 -1.849 -3.021 1.00 32.44 H new ATOM 0 HD2 LYS A 15 -2.484 -1.213 -4.057 1.00 73.43 H new ATOM 0 HD3 LYS A 15 -1.726 -1.297 -5.635 1.00 73.43 H new ATOM 0 HE2 LYS A 15 -1.734 -3.621 -3.672 1.00 74.21 H new ATOM 0 HE3 LYS A 15 -2.974 -3.394 -4.888 1.00 74.21 H new ATOM 0 HZ1 LYS A 15 -1.258 -4.898 -5.658 1.00 41.23 H new ATOM 0 HZ2 LYS A 15 -1.266 -3.492 -6.610 1.00 41.23 H new ATOM 0 HZ3 LYS A 15 -0.064 -3.712 -5.431 1.00 41.23 H new ATOM 304 N LYS A 16 1.460 2.806 -3.933 1.00 14.13 N ATOM 305 CA LYS A 16 2.074 3.883 -4.700 1.00 12.53 C ATOM 306 C LYS A 16 3.540 4.057 -4.316 1.00 33.22 C ATOM 307 O LYS A 16 4.376 4.388 -5.157 1.00 41.21 O ATOM 308 CB LYS A 16 1.317 5.194 -4.472 1.00 2.45 C ATOM 309 CG LYS A 16 -0.021 5.256 -5.186 1.00 53.04 C ATOM 310 CD LYS A 16 -0.960 6.253 -4.527 1.00 44.00 C ATOM 311 CE LYS A 16 -2.394 6.066 -5.000 1.00 63.20 C ATOM 312 NZ LYS A 16 -2.527 6.292 -6.465 1.00 51.43 N ATOM 0 H LYS A 16 0.688 3.101 -3.335 1.00 14.13 H new ATOM 0 HA LYS A 16 2.022 3.619 -5.756 1.00 12.53 H new ATOM 0 HB2 LYS A 16 1.155 5.329 -3.403 1.00 2.45 H new ATOM 0 HB3 LYS A 16 1.937 6.025 -4.808 1.00 2.45 H new ATOM 0 HG2 LYS A 16 0.134 5.535 -6.228 1.00 53.04 H new ATOM 0 HG3 LYS A 16 -0.480 4.268 -5.186 1.00 53.04 H new ATOM 0 HD2 LYS A 16 -0.915 6.136 -3.444 1.00 44.00 H new ATOM 0 HD3 LYS A 16 -0.631 7.268 -4.752 1.00 44.00 H new ATOM 0 HE2 LYS A 16 -2.729 5.058 -4.756 1.00 63.20 H new ATOM 0 HE3 LYS A 16 -3.046 6.756 -4.465 1.00 63.20 H new ATOM 0 HZ1 LYS A 16 -3.530 6.239 -6.735 1.00 51.43 H new ATOM 0 HZ2 LYS A 16 -2.153 7.232 -6.707 1.00 51.43 H new ATOM 0 HZ3 LYS A 16 -1.991 5.563 -6.979 1.00 51.43 H new ATOM 326 N ARG A 17 3.845 3.831 -3.043 1.00 73.51 N ATOM 327 CA ARG A 17 5.210 3.961 -2.549 1.00 23.44 C ATOM 328 C ARG A 17 6.118 2.904 -3.171 1.00 34.11 C ATOM 329 O ARG A 17 7.116 3.229 -3.816 1.00 32.42 O ATOM 330 CB ARG A 17 5.237 3.838 -1.024 1.00 1.24 C ATOM 331 CG ARG A 17 4.275 4.781 -0.320 1.00 30.43 C ATOM 332 CD ARG A 17 4.685 6.234 -0.502 1.00 31.11 C ATOM 333 NE ARG A 17 3.614 7.155 -0.134 1.00 15.33 N ATOM 334 CZ ARG A 17 3.569 8.424 -0.522 1.00 43.41 C ATOM 335 NH1 ARG A 17 4.531 8.921 -1.288 1.00 41.21 N ATOM 336 NH2 ARG A 17 2.561 9.201 -0.146 1.00 73.55 N ATOM 0 H ARG A 17 3.165 3.557 -2.334 1.00 73.51 H new ATOM 0 HA ARG A 17 5.580 4.946 -2.835 1.00 23.44 H new ATOM 0 HB2 ARG A 17 4.995 2.812 -0.746 1.00 1.24 H new ATOM 0 HB3 ARG A 17 6.249 4.034 -0.670 1.00 1.24 H new ATOM 0 HG2 ARG A 17 3.268 4.634 -0.711 1.00 30.43 H new ATOM 0 HG3 ARG A 17 4.242 4.542 0.743 1.00 30.43 H new ATOM 0 HD2 ARG A 17 5.566 6.441 0.106 1.00 31.11 H new ATOM 0 HD3 ARG A 17 4.968 6.403 -1.541 1.00 31.11 H new ATOM 0 HE ARG A 17 2.858 6.804 0.454 1.00 15.33 H new ATOM 0 HH11 ARG A 17 5.308 8.328 -1.580 1.00 41.21 H new ATOM 0 HH12 ARG A 17 4.494 9.896 -1.585 1.00 41.21 H new ATOM 0 HH21 ARG A 17 1.818 8.824 0.443 1.00 73.55 H new ATOM 0 HH22 ARG A 17 2.529 10.176 -0.446 1.00 73.55 H new ATOM 350 N LEU A 18 5.764 1.638 -2.974 1.00 15.32 N ATOM 351 CA LEU A 18 6.546 0.533 -3.516 1.00 25.32 C ATOM 352 C LEU A 18 6.620 0.611 -5.037 1.00 13.03 C ATOM 353 O LEU A 18 7.564 0.113 -5.651 1.00 11.24 O ATOM 354 CB LEU A 18 5.937 -0.805 -3.091 1.00 54.24 C ATOM 355 CG LEU A 18 6.215 -1.244 -1.653 1.00 52.34 C ATOM 356 CD1 LEU A 18 4.980 -1.887 -1.043 1.00 31.32 C ATOM 357 CD2 LEU A 18 7.396 -2.202 -1.607 1.00 61.14 C ATOM 0 H LEU A 18 4.941 1.352 -2.443 1.00 15.32 H new ATOM 0 HA LEU A 18 7.558 0.608 -3.118 1.00 25.32 H new ATOM 0 HB2 LEU A 18 4.857 -0.750 -3.230 1.00 54.24 H new ATOM 0 HB3 LEU A 18 6.306 -1.579 -3.764 1.00 54.24 H new ATOM 0 HG LEU A 18 6.466 -0.361 -1.066 1.00 52.34 H new ATOM 0 HD11 LEU A 18 5.197 -2.193 -0.020 1.00 31.32 H new ATOM 0 HD12 LEU A 18 4.160 -1.169 -1.041 1.00 31.32 H new ATOM 0 HD13 LEU A 18 4.697 -2.760 -1.630 1.00 31.32 H new ATOM 0 HD21 LEU A 18 7.580 -2.504 -0.576 1.00 61.14 H new ATOM 0 HD22 LEU A 18 7.174 -3.083 -2.209 1.00 61.14 H new ATOM 0 HD23 LEU A 18 8.282 -1.706 -2.003 1.00 61.14 H new ATOM 369 N LYS A 19 5.618 1.242 -5.641 1.00 32.22 N ATOM 370 CA LYS A 19 5.570 1.390 -7.091 1.00 11.13 C ATOM 371 C LYS A 19 6.870 1.987 -7.620 1.00 54.03 C ATOM 372 O LYS A 19 7.278 1.710 -8.748 1.00 1.51 O ATOM 373 CB LYS A 19 4.388 2.275 -7.495 1.00 32.54 C ATOM 374 CG LYS A 19 4.083 2.241 -8.982 1.00 30.22 C ATOM 375 CD LYS A 19 3.431 3.531 -9.447 1.00 14.51 C ATOM 376 CE LYS A 19 1.979 3.614 -8.999 1.00 71.44 C ATOM 377 NZ LYS A 19 1.436 4.995 -9.130 1.00 21.11 N ATOM 0 H LYS A 19 4.828 1.659 -5.148 1.00 32.22 H new ATOM 0 HA LYS A 19 5.441 0.400 -7.528 1.00 11.13 H new ATOM 0 HB2 LYS A 19 3.503 1.958 -6.944 1.00 32.54 H new ATOM 0 HB3 LYS A 19 4.597 3.303 -7.199 1.00 32.54 H new ATOM 0 HG2 LYS A 19 5.005 2.077 -9.540 1.00 30.22 H new ATOM 0 HG3 LYS A 19 3.424 1.400 -9.200 1.00 30.22 H new ATOM 0 HD2 LYS A 19 3.984 4.383 -9.052 1.00 14.51 H new ATOM 0 HD3 LYS A 19 3.482 3.595 -10.534 1.00 14.51 H new ATOM 0 HE2 LYS A 19 1.376 2.929 -9.594 1.00 71.44 H new ATOM 0 HE3 LYS A 19 1.900 3.290 -7.961 1.00 71.44 H new ATOM 0 HZ1 LYS A 19 0.445 5.010 -8.815 1.00 21.11 H new ATOM 0 HZ2 LYS A 19 1.996 5.645 -8.542 1.00 21.11 H new ATOM 0 HZ3 LYS A 19 1.488 5.295 -10.124 1.00 21.11 H new ATOM 391 N LYS A 20 7.517 2.805 -6.798 1.00 4.14 N ATOM 392 CA LYS A 20 8.773 3.440 -7.182 1.00 13.10 C ATOM 393 C LYS A 20 9.949 2.493 -6.965 1.00 41.20 C ATOM 394 O LYS A 20 10.937 2.539 -7.698 1.00 41.01 O ATOM 395 CB LYS A 20 8.985 4.726 -6.379 1.00 61.31 C ATOM 396 CG LYS A 20 8.242 5.925 -6.944 1.00 75.42 C ATOM 397 CD LYS A 20 9.191 7.064 -7.275 1.00 20.54 C ATOM 398 CE LYS A 20 9.491 7.913 -6.049 1.00 70.25 C ATOM 399 NZ LYS A 20 10.896 8.408 -6.049 1.00 12.12 N ATOM 0 H LYS A 20 7.193 3.044 -5.861 1.00 4.14 H new ATOM 0 HA LYS A 20 8.718 3.686 -8.242 1.00 13.10 H new ATOM 0 HB2 LYS A 20 8.662 4.560 -5.351 1.00 61.31 H new ATOM 0 HB3 LYS A 20 10.051 4.952 -6.346 1.00 61.31 H new ATOM 0 HG2 LYS A 20 7.701 5.628 -7.843 1.00 75.42 H new ATOM 0 HG3 LYS A 20 7.499 6.267 -6.223 1.00 75.42 H new ATOM 0 HD2 LYS A 20 10.121 6.660 -7.675 1.00 20.54 H new ATOM 0 HD3 LYS A 20 8.754 7.689 -8.054 1.00 20.54 H new ATOM 0 HE2 LYS A 20 8.807 8.761 -6.018 1.00 70.25 H new ATOM 0 HE3 LYS A 20 9.312 7.326 -5.148 1.00 70.25 H new ATOM 0 HZ1 LYS A 20 11.062 8.982 -5.198 1.00 12.12 H new ATOM 0 HZ2 LYS A 20 11.549 7.599 -6.053 1.00 12.12 H new ATOM 0 HZ3 LYS A 20 11.059 8.989 -6.896 1.00 12.12 H new ATOM 413 N ILE A 21 9.836 1.637 -5.956 1.00 31.42 N ATOM 414 CA ILE A 21 10.889 0.679 -5.645 1.00 72.33 C ATOM 415 C ILE A 21 10.902 -0.469 -6.650 1.00 21.21 C ATOM 416 O ILE A 21 11.934 -1.103 -6.871 1.00 10.41 O ATOM 417 CB ILE A 21 10.725 0.101 -4.226 1.00 12.43 C ATOM 418 CG1 ILE A 21 10.698 1.230 -3.194 1.00 32.45 C ATOM 419 CG2 ILE A 21 11.848 -0.878 -3.920 1.00 61.20 C ATOM 420 CD1 ILE A 21 10.296 0.772 -1.809 1.00 21.24 C ATOM 0 H ILE A 21 9.025 1.587 -5.339 1.00 31.42 H new ATOM 0 HA ILE A 21 11.834 1.220 -5.701 1.00 72.33 H new ATOM 0 HB ILE A 21 9.778 -0.436 -4.174 1.00 12.43 H new ATOM 0 HG12 ILE A 21 11.685 1.689 -3.144 1.00 32.45 H new ATOM 0 HG13 ILE A 21 10.004 2.001 -3.529 1.00 32.45 H new ATOM 0 HG21 ILE A 21 11.718 -1.278 -2.914 1.00 61.20 H new ATOM 0 HG22 ILE A 21 11.825 -1.695 -4.641 1.00 61.20 H new ATOM 0 HG23 ILE A 21 12.807 -0.364 -3.985 1.00 61.20 H new ATOM 0 HD11 ILE A 21 10.298 1.624 -1.129 1.00 21.24 H new ATOM 0 HD12 ILE A 21 9.296 0.339 -1.845 1.00 21.24 H new ATOM 0 HD13 ILE A 21 11.003 0.023 -1.454 1.00 21.24 H new ATOM 432 N PHE A 22 9.749 -0.729 -7.256 1.00 75.44 N ATOM 433 CA PHE A 22 9.627 -1.800 -8.240 1.00 20.24 C ATOM 434 C PHE A 22 9.749 -1.252 -9.658 1.00 55.45 C ATOM 435 O PHE A 22 9.051 -1.697 -10.571 1.00 21.44 O ATOM 436 CB PHE A 22 8.289 -2.524 -8.073 1.00 63.52 C ATOM 437 CG PHE A 22 8.265 -3.478 -6.913 1.00 21.11 C ATOM 438 CD1 PHE A 22 8.858 -4.727 -7.013 1.00 23.05 C ATOM 439 CD2 PHE A 22 7.649 -3.126 -5.722 1.00 54.21 C ATOM 440 CE1 PHE A 22 8.838 -5.606 -5.946 1.00 74.22 C ATOM 441 CE2 PHE A 22 7.625 -4.002 -4.653 1.00 0.52 C ATOM 442 CZ PHE A 22 8.219 -5.244 -4.766 1.00 22.13 C ATOM 0 H PHE A 22 8.886 -0.214 -7.084 1.00 75.44 H new ATOM 0 HA PHE A 22 10.439 -2.508 -8.073 1.00 20.24 H new ATOM 0 HB2 PHE A 22 7.499 -1.785 -7.942 1.00 63.52 H new ATOM 0 HB3 PHE A 22 8.064 -3.072 -8.988 1.00 63.52 H new ATOM 0 HD1 PHE A 22 9.341 -5.017 -7.935 1.00 23.05 H new ATOM 0 HD2 PHE A 22 7.183 -2.156 -5.628 1.00 54.21 H new ATOM 0 HE1 PHE A 22 9.306 -6.575 -6.035 1.00 74.22 H new ATOM 0 HE2 PHE A 22 7.142 -3.716 -3.730 1.00 0.52 H new ATOM 0 HZ PHE A 22 8.199 -5.931 -3.933 1.00 22.13 H new