USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 154 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 VAL N :NH3+ -150:sc= -0.141 (180deg=-0.666) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 CYS SG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= 0.753 K(o=0.75,f=-6.5!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0.00587 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 2.929 -1.129 1.612 1.00 42.21 N ATOM 2 CA VAL A 1 3.370 -1.074 0.223 1.00 25.34 C ATOM 3 C VAL A 1 4.348 0.074 0.002 1.00 4.11 C ATOM 4 O VAL A 1 3.966 1.147 -0.465 1.00 25.32 O ATOM 5 CB VAL A 1 2.178 -0.912 -0.738 1.00 44.44 C ATOM 6 CG1 VAL A 1 2.638 -1.030 -2.184 1.00 0.15 C ATOM 7 CG2 VAL A 1 1.100 -1.938 -0.428 1.00 33.14 C ATOM 0 H1 VAL A 1 2.713 -2.113 1.869 1.00 42.21 H new ATOM 0 H2 VAL A 1 3.683 -0.767 2.230 1.00 42.21 H new ATOM 0 H3 VAL A 1 2.076 -0.546 1.729 1.00 42.21 H new ATOM 0 HA VAL A 1 3.871 -2.019 0.012 1.00 25.34 H new ATOM 0 HB VAL A 1 1.753 0.082 -0.597 1.00 44.44 H new ATOM 0 HG11 VAL A 1 1.782 -0.913 -2.849 1.00 0.15 H new ATOM 0 HG12 VAL A 1 3.372 -0.253 -2.397 1.00 0.15 H new ATOM 0 HG13 VAL A 1 3.090 -2.009 -2.343 1.00 0.15 H new ATOM 0 HG21 VAL A 1 0.265 -1.808 -1.117 1.00 33.14 H new ATOM 0 HG22 VAL A 1 1.510 -2.942 -0.540 1.00 33.14 H new ATOM 0 HG23 VAL A 1 0.750 -1.801 0.595 1.00 33.14 H new ATOM 17 N ALA A 2 5.612 -0.159 0.340 1.00 4.23 N ATOM 18 CA ALA A 2 6.646 0.855 0.176 1.00 4.32 C ATOM 19 C ALA A 2 7.757 0.363 -0.745 1.00 24.43 C ATOM 20 O ALA A 2 8.316 1.133 -1.526 1.00 60.41 O ATOM 21 CB ALA A 2 7.217 1.251 1.530 1.00 11.20 C ATOM 0 H ALA A 2 5.944 -1.041 0.729 1.00 4.23 H new ATOM 0 HA ALA A 2 6.190 1.732 -0.284 1.00 4.32 H new ATOM 0 HB1 ALA A 2 7.988 2.009 1.392 1.00 11.20 H new ATOM 0 HB2 ALA A 2 6.421 1.653 2.157 1.00 11.20 H new ATOM 0 HB3 ALA A 2 7.651 0.375 2.012 1.00 11.20 H new ATOM 27 N ARG A 3 8.074 -0.925 -0.647 1.00 14.43 N ATOM 28 CA ARG A 3 9.120 -1.519 -1.470 1.00 33.21 C ATOM 29 C ARG A 3 8.899 -1.198 -2.945 1.00 71.22 C ATOM 30 O ARG A 3 9.850 -1.107 -3.720 1.00 51.32 O ATOM 31 CB ARG A 3 9.158 -3.035 -1.267 1.00 2.11 C ATOM 32 CG ARG A 3 7.791 -3.695 -1.347 1.00 64.12 C ATOM 33 CD ARG A 3 7.898 -5.144 -1.795 1.00 62.41 C ATOM 34 NE ARG A 3 7.134 -5.398 -3.013 1.00 61.45 N ATOM 35 CZ ARG A 3 6.988 -6.604 -3.552 1.00 23.25 C ATOM 36 NH1 ARG A 3 7.551 -7.661 -2.982 1.00 3.44 N ATOM 37 NH2 ARG A 3 6.278 -6.755 -4.662 1.00 34.01 N ATOM 0 H ARG A 3 7.621 -1.576 -0.006 1.00 14.43 H new ATOM 0 HA ARG A 3 10.075 -1.094 -1.163 1.00 33.21 H new ATOM 0 HB2 ARG A 3 9.810 -3.478 -2.020 1.00 2.11 H new ATOM 0 HB3 ARG A 3 9.600 -3.252 -0.295 1.00 2.11 H new ATOM 0 HG2 ARG A 3 7.306 -3.649 -0.372 1.00 64.12 H new ATOM 0 HG3 ARG A 3 7.159 -3.143 -2.043 1.00 64.12 H new ATOM 0 HD2 ARG A 3 8.945 -5.394 -1.965 1.00 62.41 H new ATOM 0 HD3 ARG A 3 7.539 -5.797 -0.999 1.00 62.41 H new ATOM 0 HE ARG A 3 6.688 -4.606 -3.476 1.00 61.45 H new ATOM 0 HH11 ARG A 3 8.097 -7.549 -2.128 1.00 3.44 H new ATOM 0 HH12 ARG A 3 7.437 -8.586 -3.398 1.00 3.44 H new ATOM 0 HH21 ARG A 3 5.843 -5.945 -5.103 1.00 34.01 H new ATOM 0 HH22 ARG A 3 6.167 -7.681 -5.074 1.00 34.01 H new ATOM 51 N GLY A 4 7.636 -1.029 -3.326 1.00 43.34 N ATOM 52 CA GLY A 4 7.313 -0.721 -4.707 1.00 43.32 C ATOM 53 C GLY A 4 6.657 0.637 -4.860 1.00 73.01 C ATOM 54 O GLY A 4 6.138 0.966 -5.927 1.00 1.21 O ATOM 0 H GLY A 4 6.831 -1.100 -2.703 1.00 43.34 H new ATOM 0 HA2 GLY A 4 8.224 -0.751 -5.305 1.00 43.32 H new ATOM 0 HA3 GLY A 4 6.648 -1.489 -5.101 1.00 43.32 H new ATOM 58 N TRP A 5 6.677 1.426 -3.792 1.00 22.42 N ATOM 59 CA TRP A 5 6.077 2.755 -3.812 1.00 23.12 C ATOM 60 C TRP A 5 7.119 3.827 -3.513 1.00 64.00 C ATOM 61 O TRP A 5 6.852 5.020 -3.647 1.00 1.31 O ATOM 62 CB TRP A 5 4.937 2.838 -2.796 1.00 32.51 C ATOM 63 CG TRP A 5 3.768 3.641 -3.279 1.00 74.14 C ATOM 64 CD1 TRP A 5 2.698 3.183 -3.994 1.00 33.21 C ATOM 65 CD2 TRP A 5 3.552 5.043 -3.085 1.00 62.02 C ATOM 66 NE1 TRP A 5 1.830 4.216 -4.255 1.00 60.45 N ATOM 67 CE2 TRP A 5 2.331 5.367 -3.708 1.00 31.00 C ATOM 68 CE3 TRP A 5 4.271 6.056 -2.444 1.00 73.31 C ATOM 69 CZ2 TRP A 5 1.816 6.661 -3.708 1.00 71.41 C ATOM 70 CZ3 TRP A 5 3.758 7.339 -2.445 1.00 44.14 C ATOM 71 CH2 TRP A 5 2.540 7.632 -3.073 1.00 44.41 C ATOM 0 H TRP A 5 7.102 1.169 -2.901 1.00 22.42 H new ATOM 0 HA TRP A 5 5.678 2.931 -4.811 1.00 23.12 H new ATOM 0 HB2 TRP A 5 4.601 1.830 -2.555 1.00 32.51 H new ATOM 0 HB3 TRP A 5 5.314 3.278 -1.873 1.00 32.51 H new ATOM 0 HD1 TRP A 5 2.555 2.160 -4.308 1.00 33.21 H new ATOM 0 HE1 TRP A 5 0.954 4.138 -4.772 1.00 60.45 H new ATOM 0 HE3 TRP A 5 5.210 5.840 -1.957 1.00 73.31 H new ATOM 0 HZ2 TRP A 5 0.878 6.890 -4.192 1.00 71.41 H new ATOM 0 HZ3 TRP A 5 4.305 8.130 -1.953 1.00 44.14 H new ATOM 0 HH2 TRP A 5 2.166 8.645 -3.055 1.00 44.41 H new ATOM 82 N GLY A 6 8.309 3.393 -3.108 1.00 2.44 N ATOM 83 CA GLY A 6 9.373 4.330 -2.796 1.00 64.34 C ATOM 84 C GLY A 6 10.538 4.225 -3.761 1.00 52.53 C ATOM 85 O GLY A 6 11.652 4.645 -3.448 1.00 10.13 O ATOM 0 H GLY A 6 8.555 2.410 -2.990 1.00 2.44 H new ATOM 0 HA2 GLY A 6 8.977 5.345 -2.818 1.00 64.34 H new ATOM 0 HA3 GLY A 6 9.728 4.148 -1.782 1.00 64.34 H new ATOM 89 N ARG A 7 10.281 3.663 -4.938 1.00 11.22 N ATOM 90 CA ARG A 7 11.317 3.502 -5.950 1.00 44.43 C ATOM 91 C ARG A 7 10.934 4.223 -7.240 1.00 23.22 C ATOM 92 O ARG A 7 11.687 5.056 -7.746 1.00 35.23 O ATOM 93 CB ARG A 7 11.557 2.018 -6.234 1.00 51.44 C ATOM 94 CG ARG A 7 12.337 1.761 -7.513 1.00 5.30 C ATOM 95 CD ARG A 7 13.703 2.429 -7.476 1.00 1.22 C ATOM 96 NE ARG A 7 14.751 1.562 -8.007 1.00 42.13 N ATOM 97 CZ ARG A 7 16.016 1.941 -8.151 1.00 41.43 C ATOM 98 NH1 ARG A 7 16.388 3.166 -7.805 1.00 30.13 N ATOM 99 NH2 ARG A 7 16.912 1.095 -8.642 1.00 61.24 N ATOM 0 H ARG A 7 9.364 3.312 -5.214 1.00 11.22 H new ATOM 0 HA ARG A 7 12.236 3.944 -5.566 1.00 44.43 H new ATOM 0 HB2 ARG A 7 12.097 1.579 -5.395 1.00 51.44 H new ATOM 0 HB3 ARG A 7 10.595 1.509 -6.296 1.00 51.44 H new ATOM 0 HG2 ARG A 7 12.459 0.687 -7.656 1.00 5.30 H new ATOM 0 HG3 ARG A 7 11.771 2.134 -8.367 1.00 5.30 H new ATOM 0 HD2 ARG A 7 13.670 3.353 -8.053 1.00 1.22 H new ATOM 0 HD3 ARG A 7 13.945 2.703 -6.449 1.00 1.22 H new ATOM 0 HE ARG A 7 14.498 0.613 -8.283 1.00 42.13 H new ATOM 0 HH11 ARG A 7 15.702 3.820 -7.427 1.00 30.13 H new ATOM 0 HH12 ARG A 7 17.360 3.454 -7.917 1.00 30.13 H new ATOM 0 HH21 ARG A 7 16.630 0.152 -8.910 1.00 61.24 H new ATOM 0 HH22 ARG A 7 17.883 1.388 -8.752 1.00 61.24 H new ATOM 113 N LYS A 8 9.759 3.896 -7.767 1.00 64.23 N ATOM 114 CA LYS A 8 9.275 4.511 -8.997 1.00 75.01 C ATOM 115 C LYS A 8 9.358 6.032 -8.914 1.00 63.25 C ATOM 116 O LYS A 8 10.273 6.643 -9.468 1.00 1.43 O ATOM 117 CB LYS A 8 7.831 4.083 -9.271 1.00 11.32 C ATOM 118 CG LYS A 8 7.712 2.958 -10.284 1.00 34.22 C ATOM 119 CD LYS A 8 6.381 3.005 -11.016 1.00 42.32 C ATOM 120 CE LYS A 8 6.211 1.810 -11.942 1.00 5.41 C ATOM 121 NZ LYS A 8 4.787 1.600 -12.321 1.00 13.24 N ATOM 0 H LYS A 8 9.124 3.208 -7.361 1.00 64.23 H new ATOM 0 HA LYS A 8 9.910 4.174 -9.817 1.00 75.01 H new ATOM 0 HB2 LYS A 8 7.370 3.768 -8.335 1.00 11.32 H new ATOM 0 HB3 LYS A 8 7.267 4.944 -9.629 1.00 11.32 H new ATOM 0 HG2 LYS A 8 8.527 3.028 -11.004 1.00 34.22 H new ATOM 0 HG3 LYS A 8 7.816 1.999 -9.777 1.00 34.22 H new ATOM 0 HD2 LYS A 8 5.567 3.024 -10.292 1.00 42.32 H new ATOM 0 HD3 LYS A 8 6.315 3.927 -11.594 1.00 42.32 H new ATOM 0 HE2 LYS A 8 6.808 1.960 -12.842 1.00 5.41 H new ATOM 0 HE3 LYS A 8 6.592 0.914 -11.452 1.00 5.41 H new ATOM 0 HZ1 LYS A 8 4.714 0.777 -12.952 1.00 13.24 H new ATOM 0 HZ2 LYS A 8 4.221 1.431 -11.465 1.00 13.24 H new ATOM 0 HZ3 LYS A 8 4.430 2.445 -12.811 1.00 13.24 H new ATOM 135 N CYS A 9 8.400 6.636 -8.220 1.00 62.52 N ATOM 136 CA CYS A 9 8.366 8.085 -8.065 1.00 5.53 C ATOM 137 C CYS A 9 9.137 8.517 -6.821 1.00 72.01 C ATOM 138 O CYS A 9 8.847 8.092 -5.703 1.00 21.33 O ATOM 139 CB CYS A 9 6.921 8.577 -7.980 1.00 34.42 C ATOM 140 SG CYS A 9 6.122 8.801 -9.586 1.00 74.32 S ATOM 0 H CYS A 9 7.636 6.144 -7.756 1.00 62.52 H new ATOM 0 HA CYS A 9 8.842 8.530 -8.939 1.00 5.53 H new ATOM 0 HB2 CYS A 9 6.340 7.865 -7.393 1.00 34.42 H new ATOM 0 HB3 CYS A 9 6.902 9.525 -7.442 1.00 34.42 H new ATOM 0 HG CYS A 9 4.903 9.217 -9.410 1.00 74.32 H new ATOM 146 N PRO A 10 10.144 9.381 -7.019 1.00 14.04 N ATOM 147 CA PRO A 10 10.978 9.888 -5.925 1.00 15.21 C ATOM 148 C PRO A 10 10.215 10.836 -5.006 1.00 34.23 C ATOM 149 O PRO A 10 10.253 10.696 -3.782 1.00 62.25 O ATOM 150 CB PRO A 10 12.099 10.635 -6.651 1.00 41.11 C ATOM 151 CG PRO A 10 11.507 11.026 -7.961 1.00 44.41 C ATOM 152 CD PRO A 10 10.545 9.930 -8.325 1.00 30.22 C ATOM 0 HA PRO A 10 11.331 9.086 -5.277 1.00 15.21 H new ATOM 0 HB2 PRO A 10 12.423 11.509 -6.086 1.00 41.11 H new ATOM 0 HB3 PRO A 10 12.975 10.000 -6.786 1.00 41.11 H new ATOM 0 HG2 PRO A 10 10.995 11.986 -7.887 1.00 44.41 H new ATOM 0 HG3 PRO A 10 12.280 11.135 -8.722 1.00 44.41 H new ATOM 0 HD2 PRO A 10 9.689 10.314 -8.879 1.00 30.22 H new ATOM 0 HD3 PRO A 10 11.017 9.173 -8.952 1.00 30.22 H new ATOM 160 N LEU A 11 9.521 11.800 -5.601 1.00 63.23 N ATOM 161 CA LEU A 11 8.748 12.771 -4.835 1.00 50.24 C ATOM 162 C LEU A 11 7.442 12.159 -4.340 1.00 73.34 C ATOM 163 O LEU A 11 7.411 11.486 -3.309 1.00 55.35 O ATOM 164 CB LEU A 11 8.454 14.006 -5.689 1.00 63.13 C ATOM 165 CG LEU A 11 9.497 15.123 -5.634 1.00 55.52 C ATOM 166 CD1 LEU A 11 10.611 14.864 -6.636 1.00 71.10 C ATOM 167 CD2 LEU A 11 8.845 16.474 -5.896 1.00 61.41 C ATOM 0 H LEU A 11 9.478 11.930 -6.612 1.00 63.23 H new ATOM 0 HA LEU A 11 9.340 13.068 -3.969 1.00 50.24 H new ATOM 0 HB2 LEU A 11 8.345 13.689 -6.726 1.00 63.13 H new ATOM 0 HB3 LEU A 11 7.493 14.417 -5.379 1.00 63.13 H new ATOM 0 HG LEU A 11 9.932 15.139 -4.635 1.00 55.52 H new ATOM 0 HD11 LEU A 11 11.343 15.669 -6.582 1.00 71.10 H new ATOM 0 HD12 LEU A 11 11.096 13.916 -6.404 1.00 71.10 H new ATOM 0 HD13 LEU A 11 10.193 14.821 -7.642 1.00 71.10 H new ATOM 0 HD21 LEU A 11 9.602 17.258 -5.853 1.00 61.41 H new ATOM 0 HD22 LEU A 11 8.383 16.470 -6.883 1.00 61.41 H new ATOM 0 HD23 LEU A 11 8.083 16.663 -5.140 1.00 61.41 H new ATOM 179 N PHE A 12 6.365 12.394 -5.083 1.00 1.10 N ATOM 180 CA PHE A 12 5.056 11.865 -4.720 1.00 74.44 C ATOM 181 C PHE A 12 5.158 10.401 -4.303 1.00 34.44 C ATOM 182 O PHE A 12 4.455 9.951 -3.398 1.00 3.41 O ATOM 183 CB PHE A 12 4.083 12.006 -5.893 1.00 35.53 C ATOM 184 CG PHE A 12 3.772 13.432 -6.246 1.00 32.02 C ATOM 185 CD1 PHE A 12 3.718 13.836 -7.570 1.00 4.00 C ATOM 186 CD2 PHE A 12 3.534 14.369 -5.253 1.00 74.02 C ATOM 187 CE1 PHE A 12 3.432 15.148 -7.898 1.00 63.13 C ATOM 188 CE2 PHE A 12 3.247 15.682 -5.575 1.00 73.04 C ATOM 189 CZ PHE A 12 3.197 16.072 -6.899 1.00 42.25 C ATOM 0 H PHE A 12 6.373 12.947 -5.940 1.00 1.10 H new ATOM 0 HA PHE A 12 4.681 12.440 -3.874 1.00 74.44 H new ATOM 0 HB2 PHE A 12 4.504 11.508 -6.766 1.00 35.53 H new ATOM 0 HB3 PHE A 12 3.155 11.490 -5.649 1.00 35.53 H new ATOM 0 HD1 PHE A 12 3.902 13.117 -8.355 1.00 4.00 H new ATOM 0 HD2 PHE A 12 3.573 14.070 -4.216 1.00 74.02 H new ATOM 0 HE1 PHE A 12 3.392 15.450 -8.934 1.00 63.13 H new ATOM 0 HE2 PHE A 12 3.062 16.402 -4.792 1.00 73.04 H new ATOM 0 HZ PHE A 12 2.974 17.098 -7.153 1.00 42.25 H new ATOM 199 N GLY A 13 6.038 9.661 -4.970 1.00 22.31 N ATOM 200 CA GLY A 13 6.216 8.255 -4.655 1.00 2.31 C ATOM 201 C GLY A 13 7.051 8.042 -3.408 1.00 20.11 C ATOM 202 O GLY A 13 8.047 7.319 -3.434 1.00 70.52 O ATOM 0 H GLY A 13 6.631 10.010 -5.723 1.00 22.31 H new ATOM 0 HA2 GLY A 13 5.240 7.790 -4.519 1.00 2.31 H new ATOM 0 HA3 GLY A 13 6.693 7.754 -5.498 1.00 2.31 H new ATOM 206 N LYS A 14 6.646 8.674 -2.312 1.00 3.15 N ATOM 207 CA LYS A 14 7.363 8.551 -1.048 1.00 4.10 C ATOM 208 C LYS A 14 6.589 7.678 -0.066 1.00 2.03 C ATOM 209 O LYS A 14 7.026 6.582 0.283 1.00 4.41 O ATOM 210 CB LYS A 14 7.604 9.934 -0.438 1.00 21.22 C ATOM 211 CG LYS A 14 8.761 9.972 0.546 1.00 71.43 C ATOM 212 CD LYS A 14 9.490 11.304 0.498 1.00 12.03 C ATOM 213 CE LYS A 14 10.687 11.251 -0.438 1.00 3.30 C ATOM 214 NZ LYS A 14 11.780 12.160 0.007 1.00 21.45 N ATOM 0 H LYS A 14 5.824 9.277 -2.273 1.00 3.15 H new ATOM 0 HA LYS A 14 8.324 8.077 -1.249 1.00 4.10 H new ATOM 0 HB2 LYS A 14 7.796 10.647 -1.240 1.00 21.22 H new ATOM 0 HB3 LYS A 14 6.696 10.262 0.069 1.00 21.22 H new ATOM 0 HG2 LYS A 14 8.388 9.797 1.555 1.00 71.43 H new ATOM 0 HG3 LYS A 14 9.459 9.166 0.320 1.00 71.43 H new ATOM 0 HD2 LYS A 14 8.804 12.084 0.169 1.00 12.03 H new ATOM 0 HD3 LYS A 14 9.822 11.574 1.500 1.00 12.03 H new ATOM 0 HE2 LYS A 14 11.063 10.229 -0.489 1.00 3.30 H new ATOM 0 HE3 LYS A 14 10.373 11.526 -1.445 1.00 3.30 H new ATOM 0 HZ1 LYS A 14 12.578 12.095 -0.657 1.00 21.45 H new ATOM 0 HZ2 LYS A 14 11.429 13.139 0.032 1.00 21.45 H new ATOM 0 HZ3 LYS A 14 12.097 11.882 0.958 1.00 21.45 H new ATOM 228 N ASN A 15 5.436 8.171 0.375 1.00 23.25 N ATOM 229 CA ASN A 15 4.601 7.434 1.317 1.00 13.40 C ATOM 230 C ASN A 15 3.205 7.209 0.745 1.00 54.35 C ATOM 231 O ASN A 15 2.894 6.129 0.241 1.00 44.51 O ATOM 232 CB ASN A 15 4.504 8.190 2.644 1.00 22.31 C ATOM 233 CG ASN A 15 4.678 9.686 2.472 1.00 43.33 C ATOM 234 OD1 ASN A 15 4.118 10.286 1.554 1.00 32.02 O ATOM 235 ND2 ASN A 15 5.459 10.297 3.356 1.00 72.32 N ATOM 0 H ASN A 15 5.059 9.077 0.096 1.00 23.25 H new ATOM 0 HA ASN A 15 5.064 6.463 1.492 1.00 13.40 H new ATOM 0 HB2 ASN A 15 3.536 7.990 3.103 1.00 22.31 H new ATOM 0 HB3 ASN A 15 5.265 7.815 3.329 1.00 22.31 H new ATOM 0 HD21 ASN A 15 5.614 11.303 3.290 1.00 72.32 H new ATOM 0 HD22 ASN A 15 5.903 9.760 4.101 1.00 72.32 H new ATOM 242 N LYS A 16 2.366 8.236 0.825 1.00 55.53 N ATOM 243 CA LYS A 16 1.003 8.153 0.313 1.00 14.45 C ATOM 244 C LYS A 16 0.758 9.211 -0.758 1.00 11.32 C ATOM 245 O LYS A 16 0.260 8.907 -1.842 1.00 14.25 O ATOM 246 CB LYS A 16 -0.003 8.325 1.454 1.00 12.20 C ATOM 247 CG LYS A 16 0.037 7.201 2.475 1.00 3.41 C ATOM 248 CD LYS A 16 -1.070 6.189 2.235 1.00 52.34 C ATOM 249 CE LYS A 16 -1.501 5.516 3.529 1.00 42.31 C ATOM 250 NZ LYS A 16 -2.830 4.858 3.396 1.00 20.02 N ATOM 0 H LYS A 16 2.606 9.136 1.240 1.00 55.53 H new ATOM 0 HA LYS A 16 0.870 7.169 -0.137 1.00 14.45 H new ATOM 0 HB2 LYS A 16 0.192 9.271 1.960 1.00 12.20 H new ATOM 0 HB3 LYS A 16 -1.007 8.389 1.035 1.00 12.20 H new ATOM 0 HG2 LYS A 16 1.004 6.701 2.429 1.00 3.41 H new ATOM 0 HG3 LYS A 16 -0.060 7.616 3.478 1.00 3.41 H new ATOM 0 HD2 LYS A 16 -1.926 6.686 1.780 1.00 52.34 H new ATOM 0 HD3 LYS A 16 -0.727 5.434 1.528 1.00 52.34 H new ATOM 0 HE2 LYS A 16 -0.756 4.775 3.818 1.00 42.31 H new ATOM 0 HE3 LYS A 16 -1.541 6.257 4.328 1.00 42.31 H new ATOM 0 HZ1 LYS A 16 -3.088 4.411 4.299 1.00 20.02 H new ATOM 0 HZ2 LYS A 16 -3.546 5.569 3.145 1.00 20.02 H new ATOM 0 HZ3 LYS A 16 -2.786 4.133 2.651 1.00 20.02 H new ATOM 264 N SER A 17 1.113 10.454 -0.448 1.00 11.12 N ATOM 265 CA SER A 17 0.930 11.557 -1.384 1.00 15.45 C ATOM 266 C SER A 17 2.275 12.085 -1.871 1.00 42.52 C ATOM 267 O SER A 17 2.691 11.811 -2.997 1.00 51.11 O ATOM 268 CB SER A 17 0.134 12.686 -0.724 1.00 44.14 C ATOM 269 OG SER A 17 0.322 12.689 0.680 1.00 0.32 O ATOM 0 H SER A 17 1.529 10.722 0.444 1.00 11.12 H new ATOM 0 HA SER A 17 0.374 11.184 -2.244 1.00 15.45 H new ATOM 0 HB2 SER A 17 0.446 13.645 -1.138 1.00 44.14 H new ATOM 0 HB3 SER A 17 -0.926 12.570 -0.952 1.00 44.14 H new ATOM 0 HG SER A 17 -0.195 13.420 1.078 1.00 0.32 H new ATOM 275 N ARG A 18 2.951 12.845 -1.015 1.00 62.32 N ATOM 276 CA ARG A 18 4.249 13.413 -1.358 1.00 63.01 C ATOM 277 C ARG A 18 5.312 12.322 -1.455 1.00 12.10 C ATOM 278 O ARG A 18 5.042 11.153 -1.178 1.00 4.34 O ATOM 279 CB ARG A 18 4.665 14.454 -0.317 1.00 63.10 C ATOM 280 CG ARG A 18 4.391 15.886 -0.745 1.00 13.34 C ATOM 281 CD ARG A 18 4.199 16.799 0.456 1.00 15.14 C ATOM 282 NE ARG A 18 2.808 17.219 0.607 1.00 1.55 N ATOM 283 CZ ARG A 18 2.429 18.248 1.358 1.00 73.04 C ATOM 284 NH1 ARG A 18 3.331 18.958 2.021 1.00 61.50 N ATOM 285 NH2 ARG A 18 1.144 18.569 1.445 1.00 61.12 N ATOM 0 H ARG A 18 2.621 13.081 -0.079 1.00 62.32 H new ATOM 0 HA ARG A 18 4.160 13.897 -2.331 1.00 63.01 H new ATOM 0 HB2 ARG A 18 4.136 14.255 0.615 1.00 63.10 H new ATOM 0 HB3 ARG A 18 5.729 14.343 -0.110 1.00 63.10 H new ATOM 0 HG2 ARG A 18 5.220 16.251 -1.352 1.00 13.34 H new ATOM 0 HG3 ARG A 18 3.500 15.915 -1.372 1.00 13.34 H new ATOM 0 HD2 ARG A 18 4.522 16.282 1.360 1.00 15.14 H new ATOM 0 HD3 ARG A 18 4.834 17.679 0.348 1.00 15.14 H new ATOM 0 HE ARG A 18 2.089 16.694 0.109 1.00 1.55 H new ATOM 0 HH11 ARG A 18 4.320 18.715 1.956 1.00 61.50 H new ATOM 0 HH12 ARG A 18 3.036 19.747 2.596 1.00 61.50 H new ATOM 0 HH21 ARG A 18 0.447 18.026 0.935 1.00 61.12 H new ATOM 0 HH22 ARG A 18 0.854 19.359 2.021 1.00 61.12 H new TER 299 ARG A 18