USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=1 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+ 180:sc= 0 (180deg=0) 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+ 180:sc= 0 (180deg=0) 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+ 180:sc= 0 (180deg=0) 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 -11.429 -2.918 14.320 1.00 54.25 N ATOM 24 CA ARG A 2 -11.604 -1.690 13.554 1.00 53.23 C ATOM 25 C ARG A 2 -10.410 -1.446 12.636 1.00 61.12 C ATOM 26 O ARG A 2 -10.553 -0.880 11.552 1.00 24.12 O ATOM 27 CB ARG A 2 -11.789 -0.498 14.495 1.00 32.40 C ATOM 28 CG ARG A 2 -12.372 0.730 13.816 1.00 44.01 C ATOM 29 CD ARG A 2 -13.889 0.657 13.738 1.00 64.02 C ATOM 30 NE ARG A 2 -14.526 1.233 14.918 1.00 74.12 N ATOM 31 CZ ARG A 2 -15.840 1.241 15.114 1.00 51.20 C ATOM 32 NH1 ARG A 2 -16.651 0.706 14.211 1.00 33.22 N ATOM 33 NH2 ARG A 2 -16.345 1.784 16.214 1.00 22.14 N ATOM 0 HA ARG A 2 -12.497 -1.800 12.939 1.00 53.23 H new ATOM 0 HB2 ARG A 2 -12.442 -0.793 15.317 1.00 32.40 H new ATOM 0 HB3 ARG A 2 -10.825 -0.238 14.932 1.00 32.40 H new ATOM 0 HG2 ARG A 2 -12.078 1.625 14.365 1.00 44.01 H new ATOM 0 HG3 ARG A 2 -11.959 0.822 12.811 1.00 44.01 H new ATOM 0 HD2 ARG A 2 -14.232 1.184 12.848 1.00 64.02 H new ATOM 0 HD3 ARG A 2 -14.197 -0.383 13.631 1.00 64.02 H new ATOM 0 HE ARG A 2 -13.930 1.652 15.631 1.00 74.12 H new ATOM 0 HH11 ARG A 2 -16.266 0.287 13.364 1.00 33.22 H new ATOM 0 HH12 ARG A 2 -17.660 0.713 14.363 1.00 33.22 H new ATOM 0 HH21 ARG A 2 -15.724 2.196 16.911 1.00 22.14 H new ATOM 0 HH22 ARG A 2 -17.354 1.789 16.363 1.00 22.14 H new ATOM 47 N PHE A 3 -9.234 -1.879 13.078 1.00 43.53 N ATOM 48 CA PHE A 3 -8.014 -1.706 12.297 1.00 0.22 C ATOM 49 C PHE A 3 -8.042 -2.578 11.045 1.00 34.21 C ATOM 50 O PHE A 3 -7.377 -2.281 10.052 1.00 31.55 O ATOM 51 CB PHE A 3 -6.788 -2.050 13.144 1.00 32.34 C ATOM 52 CG PHE A 3 -6.620 -3.524 13.386 1.00 12.41 C ATOM 53 CD1 PHE A 3 -5.916 -4.310 12.489 1.00 64.15 C ATOM 54 CD2 PHE A 3 -7.167 -4.122 14.509 1.00 13.43 C ATOM 55 CE1 PHE A 3 -5.760 -5.666 12.708 1.00 44.22 C ATOM 56 CE2 PHE A 3 -7.014 -5.477 14.734 1.00 13.41 C ATOM 57 CZ PHE A 3 -6.311 -6.250 13.831 1.00 2.14 C ATOM 0 H PHE A 3 -9.100 -2.352 13.972 1.00 43.53 H new ATOM 0 HA PHE A 3 -7.954 -0.662 11.990 1.00 0.22 H new ATOM 0 HB2 PHE A 3 -5.895 -1.667 12.649 1.00 32.34 H new ATOM 0 HB3 PHE A 3 -6.864 -1.539 14.104 1.00 32.34 H new ATOM 0 HD1 PHE A 3 -5.484 -3.858 11.608 1.00 64.15 H new ATOM 0 HD2 PHE A 3 -7.720 -3.522 15.217 1.00 13.43 H new ATOM 0 HE1 PHE A 3 -5.208 -6.268 12.001 1.00 44.22 H new ATOM 0 HE2 PHE A 3 -7.444 -5.931 15.615 1.00 13.41 H new ATOM 0 HZ PHE A 3 -6.192 -7.310 14.003 1.00 2.14 H new ATOM 67 N LYS A 4 -8.817 -3.656 11.100 1.00 61.14 N ATOM 68 CA LYS A 4 -8.934 -4.573 9.972 1.00 43.21 C ATOM 69 C LYS A 4 -9.279 -3.818 8.691 1.00 63.32 C ATOM 70 O LYS A 4 -8.770 -4.134 7.616 1.00 62.25 O ATOM 71 CB LYS A 4 -10.002 -5.631 10.256 1.00 62.22 C ATOM 72 CG LYS A 4 -9.430 -6.995 10.600 1.00 61.11 C ATOM 73 CD LYS A 4 -10.013 -7.534 11.897 1.00 52.54 C ATOM 74 CE LYS A 4 -10.299 -9.024 11.802 1.00 72.34 C ATOM 75 NZ LYS A 4 -11.626 -9.296 11.182 1.00 33.13 N ATOM 0 H LYS A 4 -9.374 -3.916 11.914 1.00 61.14 H new ATOM 0 HA LYS A 4 -7.971 -5.066 9.835 1.00 43.21 H new ATOM 0 HB2 LYS A 4 -10.629 -5.291 11.080 1.00 62.22 H new ATOM 0 HB3 LYS A 4 -10.648 -5.727 9.383 1.00 62.22 H new ATOM 0 HG2 LYS A 4 -9.638 -7.693 9.789 1.00 61.11 H new ATOM 0 HG3 LYS A 4 -8.346 -6.924 10.689 1.00 61.11 H new ATOM 0 HD2 LYS A 4 -9.317 -7.347 12.715 1.00 52.54 H new ATOM 0 HD3 LYS A 4 -10.933 -7.000 12.133 1.00 52.54 H new ATOM 0 HE2 LYS A 4 -9.518 -9.507 11.215 1.00 72.34 H new ATOM 0 HE3 LYS A 4 -10.267 -9.464 12.799 1.00 72.34 H new ATOM 0 HZ1 LYS A 4 -11.783 -10.323 11.135 1.00 33.13 H new ATOM 0 HZ2 LYS A 4 -12.374 -8.857 11.756 1.00 33.13 H new ATOM 0 HZ3 LYS A 4 -11.648 -8.898 10.221 1.00 33.13 H new ATOM 89 N LYS A 5 -10.145 -2.819 8.814 1.00 13.40 N ATOM 90 CA LYS A 5 -10.556 -2.017 7.668 1.00 35.02 C ATOM 91 C LYS A 5 -9.389 -1.192 7.134 1.00 14.34 C ATOM 92 O LYS A 5 -9.301 -0.925 5.936 1.00 35.12 O ATOM 93 CB LYS A 5 -11.713 -1.093 8.054 1.00 10.14 C ATOM 94 CG LYS A 5 -13.047 -1.808 8.180 1.00 34.40 C ATOM 95 CD LYS A 5 -13.170 -2.530 9.511 1.00 15.24 C ATOM 96 CE LYS A 5 -14.614 -2.908 9.809 1.00 11.23 C ATOM 97 NZ LYS A 5 -14.708 -4.201 10.541 1.00 55.33 N ATOM 0 H LYS A 5 -10.576 -2.545 9.697 1.00 13.40 H new ATOM 0 HA LYS A 5 -10.888 -2.696 6.882 1.00 35.02 H new ATOM 0 HB2 LYS A 5 -11.479 -0.609 9.002 1.00 10.14 H new ATOM 0 HB3 LYS A 5 -11.802 -0.305 7.307 1.00 10.14 H new ATOM 0 HG2 LYS A 5 -13.858 -1.087 8.080 1.00 34.40 H new ATOM 0 HG3 LYS A 5 -13.155 -2.524 7.365 1.00 34.40 H new ATOM 0 HD2 LYS A 5 -12.553 -3.428 9.497 1.00 15.24 H new ATOM 0 HD3 LYS A 5 -12.788 -1.893 10.308 1.00 15.24 H new ATOM 0 HE2 LYS A 5 -15.081 -2.121 10.401 1.00 11.23 H new ATOM 0 HE3 LYS A 5 -15.171 -2.978 8.875 1.00 11.23 H new ATOM 0 HZ1 LYS A 5 -15.707 -4.424 10.725 1.00 55.33 H new ATOM 0 HZ2 LYS A 5 -14.285 -4.957 9.966 1.00 55.33 H new ATOM 0 HZ3 LYS A 5 -14.198 -4.127 11.444 1.00 55.33 H new ATOM 111 N PHE A 6 -8.495 -0.790 8.032 1.00 54.21 N ATOM 112 CA PHE A 6 -7.333 0.004 7.651 1.00 53.32 C ATOM 113 C PHE A 6 -6.334 -0.837 6.863 1.00 55.13 C ATOM 114 O PHE A 6 -5.696 -0.350 5.929 1.00 4.22 O ATOM 115 CB PHE A 6 -6.658 0.587 8.894 1.00 24.15 C ATOM 116 CG PHE A 6 -5.339 1.246 8.606 1.00 33.41 C ATOM 117 CD1 PHE A 6 -5.250 2.272 7.680 1.00 3.33 C ATOM 118 CD2 PHE A 6 -4.189 0.839 9.262 1.00 63.11 C ATOM 119 CE1 PHE A 6 -4.038 2.879 7.413 1.00 3.12 C ATOM 120 CE2 PHE A 6 -2.973 1.442 8.999 1.00 14.13 C ATOM 121 CZ PHE A 6 -2.898 2.465 8.074 1.00 21.14 C ATOM 0 H PHE A 6 -8.553 -1.001 9.028 1.00 54.21 H new ATOM 0 HA PHE A 6 -7.675 0.820 7.015 1.00 53.32 H new ATOM 0 HB2 PHE A 6 -7.327 1.315 9.353 1.00 24.15 H new ATOM 0 HB3 PHE A 6 -6.506 -0.209 9.622 1.00 24.15 H new ATOM 0 HD1 PHE A 6 -6.138 2.601 7.161 1.00 3.33 H new ATOM 0 HD2 PHE A 6 -4.243 0.041 9.988 1.00 63.11 H new ATOM 0 HE1 PHE A 6 -3.982 3.677 6.688 1.00 3.12 H new ATOM 0 HE2 PHE A 6 -2.083 1.114 9.516 1.00 14.13 H new ATOM 0 HZ PHE A 6 -1.950 2.940 7.868 1.00 21.14 H new ATOM 131 N PHE A 7 -6.204 -2.103 7.245 1.00 12.02 N ATOM 132 CA PHE A 7 -5.281 -3.013 6.576 1.00 10.22 C ATOM 133 C PHE A 7 -5.505 -3.001 5.067 1.00 74.34 C ATOM 134 O PHE A 7 -4.552 -2.998 4.286 1.00 53.52 O ATOM 135 CB PHE A 7 -5.451 -4.434 7.117 1.00 2.12 C ATOM 136 CG PHE A 7 -4.563 -5.442 6.444 1.00 13.35 C ATOM 137 CD1 PHE A 7 -3.207 -5.198 6.294 1.00 75.41 C ATOM 138 CD2 PHE A 7 -5.085 -6.632 5.962 1.00 4.11 C ATOM 139 CE1 PHE A 7 -2.388 -6.124 5.675 1.00 20.34 C ATOM 140 CE2 PHE A 7 -4.270 -7.560 5.342 1.00 32.11 C ATOM 141 CZ PHE A 7 -2.920 -7.307 5.199 1.00 34.10 C ATOM 0 H PHE A 7 -6.726 -2.522 8.014 1.00 12.02 H new ATOM 0 HA PHE A 7 -4.265 -2.674 6.778 1.00 10.22 H new ATOM 0 HB2 PHE A 7 -5.242 -4.434 8.187 1.00 2.12 H new ATOM 0 HB3 PHE A 7 -6.490 -4.739 6.995 1.00 2.12 H new ATOM 0 HD1 PHE A 7 -2.786 -4.275 6.664 1.00 75.41 H new ATOM 0 HD2 PHE A 7 -6.140 -6.836 6.072 1.00 4.11 H new ATOM 0 HE1 PHE A 7 -1.333 -5.923 5.564 1.00 20.34 H new ATOM 0 HE2 PHE A 7 -4.689 -8.483 4.969 1.00 32.11 H new ATOM 0 HZ PHE A 7 -2.282 -8.032 4.716 1.00 34.10 H new ATOM 151 N LYS A 8 -6.771 -2.995 4.662 1.00 63.23 N ATOM 152 CA LYS A 8 -7.122 -2.983 3.247 1.00 10.13 C ATOM 153 C LYS A 8 -6.828 -1.622 2.625 1.00 64.25 C ATOM 154 O LYS A 8 -6.576 -1.518 1.424 1.00 11.03 O ATOM 155 CB LYS A 8 -8.602 -3.329 3.064 1.00 24.15 C ATOM 156 CG LYS A 8 -9.051 -4.526 3.885 1.00 61.30 C ATOM 157 CD LYS A 8 -8.226 -5.762 3.567 1.00 23.42 C ATOM 158 CE LYS A 8 -8.965 -7.038 3.942 1.00 3.34 C ATOM 159 NZ LYS A 8 -9.199 -7.911 2.759 1.00 21.12 N ATOM 0 H LYS A 8 -7.571 -2.998 5.295 1.00 63.23 H new ATOM 0 HA LYS A 8 -6.514 -3.733 2.742 1.00 10.13 H new ATOM 0 HB2 LYS A 8 -9.206 -2.464 3.338 1.00 24.15 H new ATOM 0 HB3 LYS A 8 -8.792 -3.530 2.010 1.00 24.15 H new ATOM 0 HG2 LYS A 8 -8.965 -4.293 4.946 1.00 61.30 H new ATOM 0 HG3 LYS A 8 -10.104 -4.729 3.688 1.00 61.30 H new ATOM 0 HD2 LYS A 8 -7.988 -5.778 2.504 1.00 23.42 H new ATOM 0 HD3 LYS A 8 -7.279 -5.717 4.105 1.00 23.42 H new ATOM 0 HE2 LYS A 8 -8.389 -7.585 4.689 1.00 3.34 H new ATOM 0 HE3 LYS A 8 -9.921 -6.783 4.400 1.00 3.34 H new ATOM 0 HZ1 LYS A 8 -9.705 -8.770 3.056 1.00 21.12 H new ATOM 0 HZ2 LYS A 8 -9.770 -7.398 2.057 1.00 21.12 H new ATOM 0 HZ3 LYS A 8 -8.286 -8.175 2.337 1.00 21.12 H new ATOM 173 N LYS A 9 -6.859 -0.581 3.450 1.00 44.51 N ATOM 174 CA LYS A 9 -6.592 0.775 2.981 1.00 31.43 C ATOM 175 C LYS A 9 -5.096 0.997 2.781 1.00 1.04 C ATOM 176 O LYS A 9 -4.683 1.766 1.913 1.00 70.41 O ATOM 177 CB LYS A 9 -7.141 1.798 3.979 1.00 55.13 C ATOM 178 CG LYS A 9 -7.306 3.189 3.393 1.00 4.44 C ATOM 179 CD LYS A 9 -6.203 4.125 3.861 1.00 72.03 C ATOM 180 CE LYS A 9 -6.609 4.883 5.115 1.00 34.14 C ATOM 181 NZ LYS A 9 -5.998 6.239 5.166 1.00 3.52 N ATOM 0 H LYS A 9 -7.066 -0.650 4.446 1.00 44.51 H new ATOM 0 HA LYS A 9 -7.092 0.906 2.022 1.00 31.43 H new ATOM 0 HB2 LYS A 9 -8.106 1.451 4.348 1.00 55.13 H new ATOM 0 HB3 LYS A 9 -6.472 1.851 4.838 1.00 55.13 H new ATOM 0 HG2 LYS A 9 -7.297 3.130 2.305 1.00 4.44 H new ATOM 0 HG3 LYS A 9 -8.276 3.594 3.682 1.00 4.44 H new ATOM 0 HD2 LYS A 9 -5.297 3.551 4.059 1.00 72.03 H new ATOM 0 HD3 LYS A 9 -5.965 4.833 3.068 1.00 72.03 H new ATOM 0 HE2 LYS A 9 -7.695 4.973 5.150 1.00 34.14 H new ATOM 0 HE3 LYS A 9 -6.308 4.316 5.996 1.00 34.14 H new ATOM 0 HZ1 LYS A 9 -6.299 6.723 6.036 1.00 3.52 H new ATOM 0 HZ2 LYS A 9 -4.962 6.153 5.159 1.00 3.52 H new ATOM 0 HZ3 LYS A 9 -6.306 6.790 4.339 1.00 3.52 H new ATOM 195 N VAL A 10 -4.289 0.319 3.590 1.00 22.44 N ATOM 196 CA VAL A 10 -2.838 0.440 3.500 1.00 3.30 C ATOM 197 C VAL A 10 -2.320 -0.127 2.184 1.00 53.13 C ATOM 198 O VAL A 10 -1.323 0.348 1.639 1.00 21.12 O ATOM 199 CB VAL A 10 -2.141 -0.283 4.668 1.00 42.14 C ATOM 200 CG1 VAL A 10 -0.666 0.086 4.719 1.00 41.01 C ATOM 201 CG2 VAL A 10 -2.827 0.047 5.985 1.00 71.05 C ATOM 0 H VAL A 10 -4.615 -0.320 4.315 1.00 22.44 H new ATOM 0 HA VAL A 10 -2.605 1.504 3.550 1.00 3.30 H new ATOM 0 HB VAL A 10 -2.218 -1.358 4.505 1.00 42.14 H new ATOM 0 HG11 VAL A 10 -0.189 -0.434 5.550 1.00 41.01 H new ATOM 0 HG12 VAL A 10 -0.185 -0.206 3.785 1.00 41.01 H new ATOM 0 HG13 VAL A 10 -0.565 1.162 4.858 1.00 41.01 H new ATOM 0 HG21 VAL A 10 -2.321 -0.472 6.799 1.00 71.05 H new ATOM 0 HG22 VAL A 10 -2.784 1.122 6.158 1.00 71.05 H new ATOM 0 HG23 VAL A 10 -3.868 -0.272 5.943 1.00 71.05 H new ATOM 211 N LYS A 11 -3.004 -1.147 1.675 1.00 52.41 N ATOM 212 CA LYS A 11 -2.615 -1.780 0.420 1.00 45.43 C ATOM 213 C LYS A 11 -2.736 -0.800 -0.744 1.00 21.45 C ATOM 214 O LYS A 11 -1.980 -0.876 -1.713 1.00 53.34 O ATOM 215 CB LYS A 11 -3.484 -3.011 0.156 1.00 65.22 C ATOM 216 CG LYS A 11 -3.496 -4.005 1.305 1.00 24.13 C ATOM 217 CD LYS A 11 -4.668 -4.965 1.199 1.00 62.43 C ATOM 218 CE LYS A 11 -4.450 -5.991 0.097 1.00 71.00 C ATOM 219 NZ LYS A 11 -5.717 -6.676 -0.281 1.00 50.33 N ATOM 0 H LYS A 11 -3.831 -1.553 2.113 1.00 52.41 H new ATOM 0 HA LYS A 11 -1.573 -2.089 0.505 1.00 45.43 H new ATOM 0 HB2 LYS A 11 -4.506 -2.688 -0.045 1.00 65.22 H new ATOM 0 HB3 LYS A 11 -3.126 -3.512 -0.743 1.00 65.22 H new ATOM 0 HG2 LYS A 11 -2.563 -4.568 1.310 1.00 24.13 H new ATOM 0 HG3 LYS A 11 -3.549 -3.468 2.252 1.00 24.13 H new ATOM 0 HD2 LYS A 11 -4.808 -5.476 2.151 1.00 62.43 H new ATOM 0 HD3 LYS A 11 -5.582 -4.405 1.001 1.00 62.43 H new ATOM 0 HE2 LYS A 11 -4.028 -5.499 -0.779 1.00 71.00 H new ATOM 0 HE3 LYS A 11 -3.722 -6.731 0.429 1.00 71.00 H new ATOM 0 HZ1 LYS A 11 -5.527 -7.367 -1.034 1.00 50.33 H new ATOM 0 HZ2 LYS A 11 -6.107 -7.167 0.549 1.00 50.33 H new ATOM 0 HZ3 LYS A 11 -6.403 -5.973 -0.622 1.00 50.33 H new ATOM 233 N LYS A 12 -3.689 0.119 -0.640 1.00 14.41 N ATOM 234 CA LYS A 12 -3.908 1.115 -1.682 1.00 43.52 C ATOM 235 C LYS A 12 -2.808 2.173 -1.664 1.00 20.44 C ATOM 236 O LYS A 12 -2.192 2.459 -2.690 1.00 31.15 O ATOM 237 CB LYS A 12 -5.273 1.782 -1.501 1.00 32.23 C ATOM 238 CG LYS A 12 -6.418 1.002 -2.125 1.00 21.14 C ATOM 239 CD LYS A 12 -6.883 1.637 -3.424 1.00 2.23 C ATOM 240 CE LYS A 12 -7.723 0.673 -4.247 1.00 71.31 C ATOM 241 NZ LYS A 12 -6.877 -0.227 -5.080 1.00 55.41 N ATOM 0 H LYS A 12 -4.323 0.195 0.156 1.00 14.41 H new ATOM 0 HA LYS A 12 -3.884 0.606 -2.646 1.00 43.52 H new ATOM 0 HB2 LYS A 12 -5.468 1.908 -0.436 1.00 32.23 H new ATOM 0 HB3 LYS A 12 -5.242 2.779 -1.940 1.00 32.23 H new ATOM 0 HG2 LYS A 12 -6.100 -0.024 -2.314 1.00 21.14 H new ATOM 0 HG3 LYS A 12 -7.251 0.954 -1.424 1.00 21.14 H new ATOM 0 HD2 LYS A 12 -7.465 2.532 -3.205 1.00 2.23 H new ATOM 0 HD3 LYS A 12 -6.017 1.954 -4.005 1.00 2.23 H new ATOM 0 HE2 LYS A 12 -8.345 0.074 -3.582 1.00 71.31 H new ATOM 0 HE3 LYS A 12 -8.397 1.237 -4.891 1.00 71.31 H new ATOM 0 HZ1 LYS A 12 -7.486 -0.869 -5.626 1.00 55.41 H new ATOM 0 HZ2 LYS A 12 -6.302 0.343 -5.733 1.00 55.41 H new ATOM 0 HZ3 LYS A 12 -6.252 -0.784 -4.464 1.00 55.41 H new ATOM 255 N SER A 13 -2.567 2.749 -0.490 1.00 32.24 N ATOM 256 CA SER A 13 -1.543 3.775 -0.339 1.00 13.14 C ATOM 257 C SER A 13 -0.150 3.190 -0.552 1.00 73.15 C ATOM 258 O SER A 13 0.617 3.673 -1.385 1.00 33.30 O ATOM 259 CB SER A 13 -1.632 4.414 1.049 1.00 71.22 C ATOM 260 OG SER A 13 -2.562 5.483 1.060 1.00 15.41 O ATOM 0 H SER A 13 -3.067 2.522 0.370 1.00 32.24 H new ATOM 0 HA SER A 13 -1.717 4.539 -1.096 1.00 13.14 H new ATOM 0 HB2 SER A 13 -1.929 3.662 1.780 1.00 71.22 H new ATOM 0 HB3 SER A 13 -0.650 4.779 1.348 1.00 71.22 H new ATOM 0 HG SER A 13 -2.601 5.873 1.958 1.00 15.41 H new ATOM 266 N VAL A 14 0.168 2.146 0.206 1.00 61.24 N ATOM 267 CA VAL A 14 1.468 1.493 0.100 1.00 35.20 C ATOM 268 C VAL A 14 1.757 1.074 -1.338 1.00 14.05 C ATOM 269 O VAL A 14 2.905 1.086 -1.781 1.00 54.42 O ATOM 270 CB VAL A 14 1.548 0.253 1.010 1.00 25.22 C ATOM 271 CG1 VAL A 14 2.803 -0.551 0.708 1.00 23.52 C ATOM 272 CG2 VAL A 14 1.508 0.664 2.474 1.00 61.31 C ATOM 0 H VAL A 14 -0.456 1.734 0.900 1.00 61.24 H new ATOM 0 HA VAL A 14 2.215 2.219 0.421 1.00 35.20 H new ATOM 0 HB VAL A 14 0.683 -0.380 0.810 1.00 25.22 H new ATOM 0 HG11 VAL A 14 2.842 -1.423 1.361 1.00 23.52 H new ATOM 0 HG12 VAL A 14 2.785 -0.877 -0.332 1.00 23.52 H new ATOM 0 HG13 VAL A 14 3.683 0.070 0.879 1.00 23.52 H new ATOM 0 HG21 VAL A 14 1.565 -0.224 3.103 1.00 61.31 H new ATOM 0 HG22 VAL A 14 2.352 1.318 2.692 1.00 61.31 H new ATOM 0 HG23 VAL A 14 0.577 1.193 2.678 1.00 61.31 H new ATOM 282 N LYS A 15 0.707 0.703 -2.061 1.00 74.24 N ATOM 283 CA LYS A 15 0.845 0.281 -3.450 1.00 53.13 C ATOM 284 C LYS A 15 1.632 1.310 -4.255 1.00 65.23 C ATOM 285 O LYS A 15 2.465 0.955 -5.090 1.00 75.23 O ATOM 286 CB LYS A 15 -0.534 0.071 -4.081 1.00 4.42 C ATOM 287 CG LYS A 15 -0.870 -1.388 -4.338 1.00 5.12 C ATOM 288 CD LYS A 15 -2.266 -1.545 -4.916 1.00 15.02 C ATOM 289 CE LYS A 15 -2.302 -1.186 -6.393 1.00 54.00 C ATOM 290 NZ LYS A 15 -3.245 -2.054 -7.151 1.00 51.24 N ATOM 0 H LYS A 15 -0.250 0.686 -1.708 1.00 74.24 H new ATOM 0 HA LYS A 15 1.392 -0.662 -3.464 1.00 53.13 H new ATOM 0 HB2 LYS A 15 -1.293 0.500 -3.427 1.00 4.42 H new ATOM 0 HB3 LYS A 15 -0.580 0.617 -5.023 1.00 4.42 H new ATOM 0 HG2 LYS A 15 -0.140 -1.815 -5.026 1.00 5.12 H new ATOM 0 HG3 LYS A 15 -0.796 -1.949 -3.406 1.00 5.12 H new ATOM 0 HD2 LYS A 15 -2.603 -2.573 -4.782 1.00 15.02 H new ATOM 0 HD3 LYS A 15 -2.961 -0.908 -4.369 1.00 15.02 H new ATOM 0 HE2 LYS A 15 -2.597 -0.143 -6.506 1.00 54.00 H new ATOM 0 HE3 LYS A 15 -1.301 -1.282 -6.815 1.00 54.00 H new ATOM 0 HZ1 LYS A 15 -3.241 -1.778 -8.154 1.00 51.24 H new ATOM 0 HZ2 LYS A 15 -2.949 -3.047 -7.064 1.00 51.24 H new ATOM 0 HZ3 LYS A 15 -4.205 -1.944 -6.765 1.00 51.24 H new ATOM 304 N LYS A 16 1.366 2.585 -3.997 1.00 45.41 N ATOM 305 CA LYS A 16 2.053 3.667 -4.696 1.00 73.10 C ATOM 306 C LYS A 16 3.506 3.768 -4.245 1.00 4.40 C ATOM 307 O LYS A 16 4.380 4.163 -5.019 1.00 13.23 O ATOM 308 CB LYS A 16 1.336 4.996 -4.448 1.00 50.40 C ATOM 309 CG LYS A 16 0.083 5.176 -5.287 1.00 12.13 C ATOM 310 CD LYS A 16 -0.637 6.470 -4.943 1.00 72.02 C ATOM 311 CE LYS A 16 -1.492 6.317 -3.694 1.00 74.35 C ATOM 312 NZ LYS A 16 -2.453 7.444 -3.539 1.00 2.31 N ATOM 0 H LYS A 16 0.680 2.896 -3.309 1.00 45.41 H new ATOM 0 HA LYS A 16 2.037 3.446 -5.763 1.00 73.10 H new ATOM 0 HB2 LYS A 16 1.070 5.065 -3.393 1.00 50.40 H new ATOM 0 HB3 LYS A 16 2.024 5.815 -4.657 1.00 50.40 H new ATOM 0 HG2 LYS A 16 0.349 5.176 -6.344 1.00 12.13 H new ATOM 0 HG3 LYS A 16 -0.588 4.332 -5.127 1.00 12.13 H new ATOM 0 HD2 LYS A 16 0.093 7.264 -4.790 1.00 72.02 H new ATOM 0 HD3 LYS A 16 -1.266 6.772 -5.781 1.00 72.02 H new ATOM 0 HE2 LYS A 16 -2.040 5.376 -3.742 1.00 74.35 H new ATOM 0 HE3 LYS A 16 -0.847 6.266 -2.817 1.00 74.35 H new ATOM 0 HZ1 LYS A 16 -3.017 7.303 -2.677 1.00 2.31 H new ATOM 0 HZ2 LYS A 16 -1.929 8.340 -3.468 1.00 2.31 H new ATOM 0 HZ3 LYS A 16 -3.085 7.477 -4.364 1.00 2.31 H new ATOM 326 N ARG A 17 3.759 3.411 -2.991 1.00 30.44 N ATOM 327 CA ARG A 17 5.107 3.462 -2.438 1.00 11.41 C ATOM 328 C ARG A 17 6.020 2.460 -3.138 1.00 31.30 C ATOM 329 O ARG A 17 7.049 2.832 -3.705 1.00 51.14 O ATOM 330 CB ARG A 17 5.076 3.177 -0.935 1.00 21.41 C ATOM 331 CG ARG A 17 4.138 4.089 -0.161 1.00 62.31 C ATOM 332 CD ARG A 17 4.601 5.536 -0.210 1.00 73.05 C ATOM 333 NE ARG A 17 3.673 6.431 0.475 1.00 3.15 N ATOM 334 CZ ARG A 17 3.808 7.752 0.499 1.00 40.41 C ATOM 335 NH1 ARG A 17 4.827 8.329 -0.124 1.00 23.30 N ATOM 336 NH2 ARG A 17 2.922 8.500 1.145 1.00 50.13 N ATOM 0 H ARG A 17 3.048 3.083 -2.338 1.00 30.44 H new ATOM 0 HA ARG A 17 5.502 4.464 -2.603 1.00 11.41 H new ATOM 0 HB2 ARG A 17 4.775 2.141 -0.776 1.00 21.41 H new ATOM 0 HB3 ARG A 17 6.084 3.281 -0.533 1.00 21.41 H new ATOM 0 HG2 ARG A 17 3.132 4.014 -0.574 1.00 62.31 H new ATOM 0 HG3 ARG A 17 4.082 3.759 0.876 1.00 62.31 H new ATOM 0 HD2 ARG A 17 5.587 5.617 0.248 1.00 73.05 H new ATOM 0 HD3 ARG A 17 4.705 5.848 -1.249 1.00 73.05 H new ATOM 0 HE ARG A 17 2.877 6.019 0.962 1.00 3.15 H new ATOM 0 HH11 ARG A 17 5.509 7.758 -0.623 1.00 23.30 H new ATOM 0 HH12 ARG A 17 4.928 9.344 -0.104 1.00 23.30 H new ATOM 0 HH21 ARG A 17 2.136 8.060 1.624 1.00 50.13 H new ATOM 0 HH22 ARG A 17 3.027 9.514 1.162 1.00 50.13 H new ATOM 350 N LEU A 18 5.639 1.189 -3.094 1.00 74.52 N ATOM 351 CA LEU A 18 6.423 0.131 -3.723 1.00 40.53 C ATOM 352 C LEU A 18 6.630 0.418 -5.207 1.00 42.10 C ATOM 353 O LEU A 18 7.608 -0.029 -5.806 1.00 72.45 O ATOM 354 CB LEU A 18 5.729 -1.221 -3.544 1.00 45.35 C ATOM 355 CG LEU A 18 5.928 -1.902 -2.191 1.00 23.31 C ATOM 356 CD1 LEU A 18 4.639 -2.567 -1.734 1.00 61.45 C ATOM 357 CD2 LEU A 18 7.058 -2.920 -2.266 1.00 54.41 C ATOM 0 H LEU A 18 4.791 0.865 -2.629 1.00 74.52 H new ATOM 0 HA LEU A 18 7.399 0.097 -3.238 1.00 40.53 H new ATOM 0 HB2 LEU A 18 4.660 -1.082 -3.705 1.00 45.35 H new ATOM 0 HB3 LEU A 18 6.084 -1.895 -4.323 1.00 45.35 H new ATOM 0 HG LEU A 18 6.200 -1.141 -1.460 1.00 23.31 H new ATOM 0 HD11 LEU A 18 4.800 -3.047 -0.769 1.00 61.45 H new ATOM 0 HD12 LEU A 18 3.855 -1.815 -1.640 1.00 61.45 H new ATOM 0 HD13 LEU A 18 4.337 -3.316 -2.466 1.00 61.45 H new ATOM 0 HD21 LEU A 18 7.185 -3.395 -1.293 1.00 54.41 H new ATOM 0 HD22 LEU A 18 6.816 -3.678 -3.011 1.00 54.41 H new ATOM 0 HD23 LEU A 18 7.983 -2.417 -2.548 1.00 54.41 H new ATOM 369 N LYS A 19 5.705 1.169 -5.794 1.00 72.43 N ATOM 370 CA LYS A 19 5.786 1.518 -7.208 1.00 22.15 C ATOM 371 C LYS A 19 7.145 2.127 -7.540 1.00 34.30 C ATOM 372 O LYS A 19 7.639 1.994 -8.659 1.00 43.23 O ATOM 373 CB LYS A 19 4.672 2.500 -7.576 1.00 51.35 C ATOM 374 CG LYS A 19 4.449 2.635 -9.072 1.00 63.24 C ATOM 375 CD LYS A 19 4.941 3.975 -9.591 1.00 11.51 C ATOM 376 CE LYS A 19 4.292 4.331 -10.920 1.00 11.23 C ATOM 377 NZ LYS A 19 3.192 5.320 -10.753 1.00 72.40 N ATOM 0 H LYS A 19 4.890 1.548 -5.312 1.00 72.43 H new ATOM 0 HA LYS A 19 5.664 0.605 -7.790 1.00 22.15 H new ATOM 0 HB2 LYS A 19 3.743 2.175 -7.107 1.00 51.35 H new ATOM 0 HB3 LYS A 19 4.912 3.480 -7.163 1.00 51.35 H new ATOM 0 HG2 LYS A 19 4.968 1.830 -9.592 1.00 63.24 H new ATOM 0 HG3 LYS A 19 3.387 2.526 -9.294 1.00 63.24 H new ATOM 0 HD2 LYS A 19 4.723 4.752 -8.859 1.00 11.51 H new ATOM 0 HD3 LYS A 19 6.024 3.945 -9.710 1.00 11.51 H new ATOM 0 HE2 LYS A 19 5.046 4.737 -11.595 1.00 11.23 H new ATOM 0 HE3 LYS A 19 3.900 3.427 -11.386 1.00 11.23 H new ATOM 0 HZ1 LYS A 19 2.776 5.536 -11.681 1.00 72.40 H new ATOM 0 HZ2 LYS A 19 2.460 4.923 -10.129 1.00 72.40 H new ATOM 0 HZ3 LYS A 19 3.570 6.192 -10.332 1.00 72.40 H new ATOM 391 N LYS A 20 7.745 2.793 -6.560 1.00 31.12 N ATOM 392 CA LYS A 20 9.049 3.420 -6.747 1.00 13.44 C ATOM 393 C LYS A 20 10.168 2.392 -6.627 1.00 45.03 C ATOM 394 O LYS A 20 11.194 2.498 -7.301 1.00 72.21 O ATOM 395 CB LYS A 20 9.253 4.535 -5.717 1.00 61.45 C ATOM 396 CG LYS A 20 8.671 5.870 -6.143 1.00 44.23 C ATOM 397 CD LYS A 20 9.692 6.989 -6.019 1.00 41.33 C ATOM 398 CE LYS A 20 9.298 8.199 -6.850 1.00 54.42 C ATOM 399 NZ LYS A 20 9.907 8.163 -8.208 1.00 65.25 N ATOM 0 H LYS A 20 7.349 2.913 -5.627 1.00 31.12 H new ATOM 0 HA LYS A 20 9.079 3.849 -7.749 1.00 13.44 H new ATOM 0 HB2 LYS A 20 8.798 4.234 -4.773 1.00 61.45 H new ATOM 0 HB3 LYS A 20 10.320 4.656 -5.532 1.00 61.45 H new ATOM 0 HG2 LYS A 20 8.325 5.805 -7.175 1.00 44.23 H new ATOM 0 HG3 LYS A 20 7.800 6.101 -5.529 1.00 44.23 H new ATOM 0 HD2 LYS A 20 9.788 7.281 -4.973 1.00 41.33 H new ATOM 0 HD3 LYS A 20 10.669 6.628 -6.340 1.00 41.33 H new ATOM 0 HE2 LYS A 20 8.212 8.239 -6.940 1.00 54.42 H new ATOM 0 HE3 LYS A 20 9.609 9.109 -6.337 1.00 54.42 H new ATOM 0 HZ1 LYS A 20 9.614 9.006 -8.742 1.00 65.25 H new ATOM 0 HZ2 LYS A 20 10.943 8.150 -8.123 1.00 65.25 H new ATOM 0 HZ3 LYS A 20 9.590 7.308 -8.708 1.00 65.25 H new ATOM 413 N ILE A 21 9.965 1.398 -5.769 1.00 71.13 N ATOM 414 CA ILE A 21 10.957 0.349 -5.566 1.00 11.25 C ATOM 415 C ILE A 21 11.010 -0.597 -6.760 1.00 61.04 C ATOM 416 O ILE A 21 12.034 -1.230 -7.020 1.00 12.20 O ATOM 417 CB ILE A 21 10.662 -0.465 -4.293 1.00 32.13 C ATOM 418 CG1 ILE A 21 10.608 0.456 -3.073 1.00 1.21 C ATOM 419 CG2 ILE A 21 11.715 -1.546 -4.100 1.00 61.43 C ATOM 420 CD1 ILE A 21 10.012 -0.198 -1.847 1.00 72.20 C ATOM 0 H ILE A 21 9.122 1.297 -5.203 1.00 71.13 H new ATOM 0 HA ILE A 21 11.922 0.844 -5.456 1.00 11.25 H new ATOM 0 HB ILE A 21 9.690 -0.946 -4.405 1.00 32.13 H new ATOM 0 HG12 ILE A 21 11.617 0.795 -2.839 1.00 1.21 H new ATOM 0 HG13 ILE A 21 10.024 1.342 -3.322 1.00 1.21 H new ATOM 0 HG21 ILE A 21 11.493 -2.113 -3.196 1.00 61.43 H new ATOM 0 HG22 ILE A 21 11.710 -2.217 -4.959 1.00 61.43 H new ATOM 0 HG23 ILE A 21 12.698 -1.084 -4.006 1.00 61.43 H new ATOM 0 HD11 ILE A 21 10.006 0.514 -1.022 1.00 72.20 H new ATOM 0 HD12 ILE A 21 8.991 -0.513 -2.062 1.00 72.20 H new ATOM 0 HD13 ILE A 21 10.609 -1.067 -1.572 1.00 72.20 H new ATOM 432 N PHE A 22 9.900 -0.688 -7.487 1.00 5.34 N ATOM 433 CA PHE A 22 9.820 -1.556 -8.655 1.00 71.32 C ATOM 434 C PHE A 22 10.030 -0.760 -9.940 1.00 13.42 C ATOM 435 O PHE A 22 9.356 -0.992 -10.944 1.00 43.40 O ATOM 436 CB PHE A 22 8.465 -2.266 -8.696 1.00 50.12 C ATOM 437 CG PHE A 22 8.328 -3.356 -7.673 1.00 35.14 C ATOM 438 CD1 PHE A 22 8.948 -4.582 -7.858 1.00 5.42 C ATOM 439 CD2 PHE A 22 7.579 -3.156 -6.525 1.00 31.05 C ATOM 440 CE1 PHE A 22 8.823 -5.586 -6.917 1.00 4.20 C ATOM 441 CE2 PHE A 22 7.450 -4.157 -5.580 1.00 71.21 C ATOM 442 CZ PHE A 22 8.074 -5.373 -5.776 1.00 63.01 C ATOM 0 H PHE A 22 9.044 -0.171 -7.287 1.00 5.34 H new ATOM 0 HA PHE A 22 10.611 -2.302 -8.578 1.00 71.32 H new ATOM 0 HB2 PHE A 22 7.674 -1.532 -8.541 1.00 50.12 H new ATOM 0 HB3 PHE A 22 8.316 -2.690 -9.689 1.00 50.12 H new ATOM 0 HD1 PHE A 22 9.535 -4.754 -8.748 1.00 5.42 H new ATOM 0 HD2 PHE A 22 7.090 -2.206 -6.366 1.00 31.05 H new ATOM 0 HE1 PHE A 22 9.311 -6.537 -7.073 1.00 4.20 H new ATOM 0 HE2 PHE A 22 6.862 -3.988 -4.690 1.00 71.21 H new ATOM 0 HZ PHE A 22 7.977 -6.156 -5.039 1.00 63.01 H new