USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=2 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+ 159:sc= -0.0136 (180deg=-0.232) 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 -11.294 -3.571 14.123 1.00 2.21 N ATOM 24 CA ARG A 2 -11.634 -2.359 13.386 1.00 72.21 C ATOM 25 C ARG A 2 -10.487 -1.939 12.472 1.00 52.42 C ATOM 26 O ARG A 2 -10.707 -1.523 11.334 1.00 4.24 O ATOM 27 CB ARG A 2 -11.969 -1.225 14.356 1.00 4.54 C ATOM 28 CG ARG A 2 -13.311 -1.391 15.049 1.00 1.35 C ATOM 29 CD ARG A 2 -14.465 -1.253 14.069 1.00 41.23 C ATOM 30 NE ARG A 2 -15.307 -0.100 14.372 1.00 32.03 N ATOM 31 CZ ARG A 2 -16.554 0.036 13.935 1.00 53.22 C ATOM 32 NH1 ARG A 2 -17.101 -0.907 13.180 1.00 52.52 N ATOM 33 NH2 ARG A 2 -17.257 1.115 14.254 1.00 62.12 N ATOM 0 HA ARG A 2 -12.508 -2.571 12.770 1.00 72.21 H new ATOM 0 HB2 ARG A 2 -11.185 -1.161 15.111 1.00 4.54 H new ATOM 0 HB3 ARG A 2 -11.965 -0.280 13.812 1.00 4.54 H new ATOM 0 HG2 ARG A 2 -13.355 -2.368 15.529 1.00 1.35 H new ATOM 0 HG3 ARG A 2 -13.410 -0.644 15.837 1.00 1.35 H new ATOM 0 HD2 ARG A 2 -14.071 -1.158 13.057 1.00 41.23 H new ATOM 0 HD3 ARG A 2 -15.070 -2.159 14.092 1.00 41.23 H new ATOM 0 HE ARG A 2 -14.916 0.643 14.952 1.00 32.03 H new ATOM 0 HH11 ARG A 2 -16.564 -1.739 12.934 1.00 52.52 H new ATOM 0 HH12 ARG A 2 -18.059 -0.801 12.845 1.00 52.52 H new ATOM 0 HH21 ARG A 2 -16.840 1.842 14.836 1.00 62.12 H new ATOM 0 HH22 ARG A 2 -18.214 1.218 13.918 1.00 62.12 H new ATOM 47 N PHE A 3 -9.263 -2.053 12.977 1.00 4.34 N ATOM 48 CA PHE A 3 -8.081 -1.684 12.206 1.00 3.13 C ATOM 49 C PHE A 3 -7.950 -2.554 10.960 1.00 35.31 C ATOM 50 O PHE A 3 -7.340 -2.154 9.969 1.00 22.31 O ATOM 51 CB PHE A 3 -6.824 -1.813 13.068 1.00 44.13 C ATOM 52 CG PHE A 3 -6.414 -3.237 13.320 1.00 4.20 C ATOM 53 CD1 PHE A 3 -5.578 -3.898 12.435 1.00 23.35 C ATOM 54 CD2 PHE A 3 -6.867 -3.913 14.441 1.00 23.41 C ATOM 55 CE1 PHE A 3 -5.198 -5.207 12.665 1.00 15.03 C ATOM 56 CE2 PHE A 3 -6.491 -5.222 14.677 1.00 42.44 C ATOM 57 CZ PHE A 3 -5.657 -5.870 13.786 1.00 24.33 C ATOM 0 H PHE A 3 -9.064 -2.398 13.916 1.00 4.34 H new ATOM 0 HA PHE A 3 -8.192 -0.646 11.891 1.00 3.13 H new ATOM 0 HB2 PHE A 3 -6.003 -1.288 12.580 1.00 44.13 H new ATOM 0 HB3 PHE A 3 -6.996 -1.318 14.024 1.00 44.13 H new ATOM 0 HD1 PHE A 3 -5.219 -3.385 11.555 1.00 23.35 H new ATOM 0 HD2 PHE A 3 -7.521 -3.412 15.139 1.00 23.41 H new ATOM 0 HE1 PHE A 3 -4.543 -5.710 11.969 1.00 15.03 H new ATOM 0 HE2 PHE A 3 -6.848 -5.737 15.556 1.00 42.44 H new ATOM 0 HZ PHE A 3 -5.364 -6.894 13.966 1.00 24.33 H new ATOM 67 N LYS A 4 -8.527 -3.751 11.019 1.00 4.24 N ATOM 68 CA LYS A 4 -8.476 -4.681 9.897 1.00 12.44 C ATOM 69 C LYS A 4 -8.940 -4.005 8.610 1.00 72.13 C ATOM 70 O LYS A 4 -8.384 -4.242 7.537 1.00 24.21 O ATOM 71 CB LYS A 4 -9.347 -5.906 10.185 1.00 42.44 C ATOM 72 CG LYS A 4 -8.560 -7.108 10.678 1.00 1.35 C ATOM 73 CD LYS A 4 -9.180 -8.412 10.205 1.00 61.22 C ATOM 74 CE LYS A 4 -8.123 -9.482 9.979 1.00 43.34 C ATOM 75 NZ LYS A 4 -8.219 -10.077 8.617 1.00 72.41 N ATOM 0 H LYS A 4 -9.035 -4.099 11.832 1.00 4.24 H new ATOM 0 HA LYS A 4 -7.442 -5.000 9.767 1.00 12.44 H new ATOM 0 HB2 LYS A 4 -10.096 -5.642 10.931 1.00 42.44 H new ATOM 0 HB3 LYS A 4 -9.884 -6.181 9.277 1.00 42.44 H new ATOM 0 HG2 LYS A 4 -7.532 -7.042 10.321 1.00 1.35 H new ATOM 0 HG3 LYS A 4 -8.521 -7.097 11.767 1.00 1.35 H new ATOM 0 HD2 LYS A 4 -9.901 -8.762 10.943 1.00 61.22 H new ATOM 0 HD3 LYS A 4 -9.729 -8.240 9.279 1.00 61.22 H new ATOM 0 HE2 LYS A 4 -7.132 -9.049 10.117 1.00 43.34 H new ATOM 0 HE3 LYS A 4 -8.235 -10.267 10.727 1.00 43.34 H new ATOM 0 HZ1 LYS A 4 -7.482 -10.802 8.502 1.00 72.41 H new ATOM 0 HZ2 LYS A 4 -9.155 -10.513 8.494 1.00 72.41 H new ATOM 0 HZ3 LYS A 4 -8.087 -9.333 7.903 1.00 72.41 H new ATOM 89 N LYS A 5 -9.962 -3.163 8.723 1.00 25.31 N ATOM 90 CA LYS A 5 -10.498 -2.451 7.570 1.00 53.34 C ATOM 91 C LYS A 5 -9.490 -1.438 7.038 1.00 33.40 C ATOM 92 O LYS A 5 -9.440 -1.168 5.837 1.00 33.45 O ATOM 93 CB LYS A 5 -11.802 -1.741 7.944 1.00 63.13 C ATOM 94 CG LYS A 5 -13.034 -2.619 7.805 1.00 50.01 C ATOM 95 CD LYS A 5 -13.340 -3.360 9.095 1.00 4.35 C ATOM 96 CE LYS A 5 -14.819 -3.696 9.207 1.00 75.40 C ATOM 97 NZ LYS A 5 -15.167 -4.226 10.555 1.00 70.20 N ATOM 0 H LYS A 5 -10.436 -2.957 9.603 1.00 25.31 H new ATOM 0 HA LYS A 5 -10.700 -3.181 6.786 1.00 53.34 H new ATOM 0 HB2 LYS A 5 -11.732 -1.388 8.973 1.00 63.13 H new ATOM 0 HB3 LYS A 5 -11.921 -0.860 7.313 1.00 63.13 H new ATOM 0 HG2 LYS A 5 -13.890 -2.005 7.526 1.00 50.01 H new ATOM 0 HG3 LYS A 5 -12.881 -3.337 7.000 1.00 50.01 H new ATOM 0 HD2 LYS A 5 -12.753 -4.278 9.137 1.00 4.35 H new ATOM 0 HD3 LYS A 5 -13.039 -2.750 9.947 1.00 4.35 H new ATOM 0 HE2 LYS A 5 -15.411 -2.803 9.004 1.00 75.40 H new ATOM 0 HE3 LYS A 5 -15.083 -4.433 8.448 1.00 75.40 H new ATOM 0 HZ1 LYS A 5 -16.183 -4.443 10.591 1.00 70.20 H new ATOM 0 HZ2 LYS A 5 -14.621 -5.092 10.739 1.00 70.20 H new ATOM 0 HZ3 LYS A 5 -14.939 -3.513 11.278 1.00 70.20 H new ATOM 111 N PHE A 6 -8.688 -0.881 7.938 1.00 65.44 N ATOM 112 CA PHE A 6 -7.679 0.103 7.559 1.00 61.43 C ATOM 113 C PHE A 6 -6.552 -0.552 6.765 1.00 51.31 C ATOM 114 O PHE A 6 -6.030 0.028 5.813 1.00 24.14 O ATOM 115 CB PHE A 6 -7.111 0.787 8.804 1.00 64.42 C ATOM 116 CG PHE A 6 -5.932 1.674 8.515 1.00 74.15 C ATOM 117 CD1 PHE A 6 -6.010 2.657 7.543 1.00 54.12 C ATOM 118 CD2 PHE A 6 -4.747 1.521 9.215 1.00 24.51 C ATOM 119 CE1 PHE A 6 -4.929 3.474 7.275 1.00 63.42 C ATOM 120 CE2 PHE A 6 -3.661 2.336 8.952 1.00 34.23 C ATOM 121 CZ PHE A 6 -3.752 3.312 7.980 1.00 24.15 C ATOM 0 H PHE A 6 -8.716 -1.093 8.935 1.00 65.44 H new ATOM 0 HA PHE A 6 -8.156 0.852 6.927 1.00 61.43 H new ATOM 0 HB2 PHE A 6 -7.896 1.380 9.273 1.00 64.42 H new ATOM 0 HB3 PHE A 6 -6.814 0.025 9.524 1.00 64.42 H new ATOM 0 HD1 PHE A 6 -6.927 2.787 6.988 1.00 54.12 H new ATOM 0 HD2 PHE A 6 -4.670 0.757 9.974 1.00 24.51 H new ATOM 0 HE1 PHE A 6 -5.004 4.238 6.516 1.00 63.42 H new ATOM 0 HE2 PHE A 6 -2.743 2.209 9.506 1.00 34.23 H new ATOM 0 HZ PHE A 6 -2.904 3.948 7.771 1.00 24.15 H new ATOM 131 N PHE A 7 -6.182 -1.764 7.165 1.00 43.15 N ATOM 132 CA PHE A 7 -5.116 -2.498 6.492 1.00 35.50 C ATOM 133 C PHE A 7 -5.365 -2.562 4.988 1.00 50.45 C ATOM 134 O PHE A 7 -4.514 -2.171 4.189 1.00 22.04 O ATOM 135 CB PHE A 7 -5.005 -3.913 7.062 1.00 63.44 C ATOM 136 CG PHE A 7 -3.884 -4.714 6.463 1.00 74.02 C ATOM 137 CD1 PHE A 7 -2.610 -4.179 6.358 1.00 74.13 C ATOM 138 CD2 PHE A 7 -4.105 -6.004 6.003 1.00 11.25 C ATOM 139 CE1 PHE A 7 -1.577 -4.914 5.808 1.00 51.14 C ATOM 140 CE2 PHE A 7 -3.076 -6.743 5.452 1.00 45.00 C ATOM 141 CZ PHE A 7 -1.811 -6.197 5.353 1.00 33.10 C ATOM 0 H PHE A 7 -6.604 -2.259 7.951 1.00 43.15 H new ATOM 0 HA PHE A 7 -4.179 -1.969 6.665 1.00 35.50 H new ATOM 0 HB2 PHE A 7 -4.861 -3.851 8.141 1.00 63.44 H new ATOM 0 HB3 PHE A 7 -5.946 -4.438 6.895 1.00 63.44 H new ATOM 0 HD1 PHE A 7 -2.422 -3.175 6.710 1.00 74.13 H new ATOM 0 HD2 PHE A 7 -5.092 -6.435 6.076 1.00 11.25 H new ATOM 0 HE1 PHE A 7 -0.588 -4.486 5.734 1.00 51.14 H new ATOM 0 HE2 PHE A 7 -3.260 -7.747 5.099 1.00 45.00 H new ATOM 0 HZ PHE A 7 -1.006 -6.773 4.920 1.00 33.10 H new ATOM 151 N LYS A 8 -6.537 -3.059 4.608 1.00 22.41 N ATOM 152 CA LYS A 8 -6.900 -3.175 3.201 1.00 3.33 C ATOM 153 C LYS A 8 -6.789 -1.825 2.498 1.00 21.24 C ATOM 154 O LYS A 8 -6.565 -1.760 1.290 1.00 43.31 O ATOM 155 CB LYS A 8 -8.325 -3.717 3.064 1.00 62.52 C ATOM 156 CG LYS A 8 -8.387 -5.128 2.504 1.00 23.05 C ATOM 157 CD LYS A 8 -7.713 -6.125 3.431 1.00 32.24 C ATOM 158 CE LYS A 8 -8.621 -7.308 3.732 1.00 71.43 C ATOM 159 NZ LYS A 8 -9.038 -8.016 2.489 1.00 30.03 N ATOM 0 H LYS A 8 -7.253 -3.388 5.256 1.00 22.41 H new ATOM 0 HA LYS A 8 -6.206 -3.870 2.728 1.00 3.33 H new ATOM 0 HB2 LYS A 8 -8.806 -3.702 4.042 1.00 62.52 H new ATOM 0 HB3 LYS A 8 -8.897 -3.052 2.417 1.00 62.52 H new ATOM 0 HG2 LYS A 8 -9.428 -5.415 2.354 1.00 23.05 H new ATOM 0 HG3 LYS A 8 -7.905 -5.154 1.527 1.00 23.05 H new ATOM 0 HD2 LYS A 8 -6.789 -6.481 2.975 1.00 32.24 H new ATOM 0 HD3 LYS A 8 -7.438 -5.630 4.362 1.00 32.24 H new ATOM 0 HE2 LYS A 8 -8.103 -8.005 4.391 1.00 71.43 H new ATOM 0 HE3 LYS A 8 -9.505 -6.961 4.267 1.00 71.43 H new ATOM 0 HZ1 LYS A 8 -9.340 -8.983 2.725 1.00 30.03 H new ATOM 0 HZ2 LYS A 8 -9.828 -7.505 2.047 1.00 30.03 H new ATOM 0 HZ3 LYS A 8 -8.237 -8.055 1.827 1.00 30.03 H new ATOM 173 N LYS A 9 -6.946 -0.750 3.263 1.00 14.51 N ATOM 174 CA LYS A 9 -6.860 0.598 2.714 1.00 14.13 C ATOM 175 C LYS A 9 -5.406 1.026 2.547 1.00 14.34 C ATOM 176 O LYS A 9 -5.063 1.736 1.601 1.00 63.22 O ATOM 177 CB LYS A 9 -7.593 1.588 3.624 1.00 11.41 C ATOM 178 CG LYS A 9 -7.897 2.918 2.955 1.00 44.12 C ATOM 179 CD LYS A 9 -6.760 3.908 3.142 1.00 44.12 C ATOM 180 CE LYS A 9 -7.188 5.095 3.991 1.00 33.43 C ATOM 181 NZ LYS A 9 -6.245 6.240 3.861 1.00 64.34 N ATOM 0 H LYS A 9 -7.133 -0.786 4.265 1.00 14.51 H new ATOM 0 HA LYS A 9 -7.334 0.595 1.732 1.00 14.13 H new ATOM 0 HB2 LYS A 9 -8.527 1.137 3.959 1.00 11.41 H new ATOM 0 HB3 LYS A 9 -6.989 1.768 4.513 1.00 11.41 H new ATOM 0 HG2 LYS A 9 -8.072 2.760 1.891 1.00 44.12 H new ATOM 0 HG3 LYS A 9 -8.815 3.334 3.370 1.00 44.12 H new ATOM 0 HD2 LYS A 9 -5.915 3.408 3.614 1.00 44.12 H new ATOM 0 HD3 LYS A 9 -6.419 4.260 2.168 1.00 44.12 H new ATOM 0 HE2 LYS A 9 -8.187 5.412 3.694 1.00 33.43 H new ATOM 0 HE3 LYS A 9 -7.248 4.791 5.036 1.00 33.43 H new ATOM 0 HZ1 LYS A 9 -6.572 7.028 4.455 1.00 64.34 H new ATOM 0 HZ2 LYS A 9 -5.296 5.945 4.169 1.00 64.34 H new ATOM 0 HZ3 LYS A 9 -6.207 6.547 2.868 1.00 64.34 H new ATOM 195 N VAL A 10 -4.555 0.589 3.469 1.00 12.22 N ATOM 196 CA VAL A 10 -3.137 0.925 3.422 1.00 14.11 C ATOM 197 C VAL A 10 -2.457 0.271 2.224 1.00 11.20 C ATOM 198 O VAL A 10 -1.470 0.786 1.699 1.00 54.15 O ATOM 199 CB VAL A 10 -2.414 0.488 4.709 1.00 24.45 C ATOM 200 CG1 VAL A 10 -1.006 1.063 4.752 1.00 3.10 C ATOM 201 CG2 VAL A 10 -3.208 0.912 5.935 1.00 33.34 C ATOM 0 H VAL A 10 -4.823 0.001 4.258 1.00 12.22 H new ATOM 0 HA VAL A 10 -3.072 2.009 3.327 1.00 14.11 H new ATOM 0 HB VAL A 10 -2.337 -0.599 4.711 1.00 24.45 H new ATOM 0 HG11 VAL A 10 -0.510 0.744 5.669 1.00 3.10 H new ATOM 0 HG12 VAL A 10 -0.441 0.707 3.891 1.00 3.10 H new ATOM 0 HG13 VAL A 10 -1.057 2.152 4.727 1.00 3.10 H new ATOM 0 HG21 VAL A 10 -2.683 0.595 6.836 1.00 33.34 H new ATOM 0 HG22 VAL A 10 -3.317 1.997 5.941 1.00 33.34 H new ATOM 0 HG23 VAL A 10 -4.194 0.448 5.908 1.00 33.34 H new ATOM 211 N LYS A 11 -2.993 -0.868 1.795 1.00 12.24 N ATOM 212 CA LYS A 11 -2.441 -1.593 0.657 1.00 24.41 C ATOM 213 C LYS A 11 -2.456 -0.728 -0.599 1.00 52.31 C ATOM 214 O LYS A 11 -1.592 -0.858 -1.466 1.00 22.22 O ATOM 215 CB LYS A 11 -3.232 -2.879 0.413 1.00 21.32 C ATOM 216 CG LYS A 11 -3.347 -3.766 1.642 1.00 43.43 C ATOM 217 CD LYS A 11 -2.597 -5.075 1.456 1.00 21.15 C ATOM 218 CE LYS A 11 -3.256 -5.950 0.402 1.00 73.40 C ATOM 219 NZ LYS A 11 -2.273 -6.447 -0.599 1.00 54.15 N ATOM 0 H LYS A 11 -3.809 -1.308 2.219 1.00 12.24 H new ATOM 0 HA LYS A 11 -1.407 -1.848 0.888 1.00 24.41 H new ATOM 0 HB2 LYS A 11 -4.233 -2.620 0.067 1.00 21.32 H new ATOM 0 HB3 LYS A 11 -2.754 -3.443 -0.388 1.00 21.32 H new ATOM 0 HG2 LYS A 11 -2.952 -3.239 2.511 1.00 43.43 H new ATOM 0 HG3 LYS A 11 -4.398 -3.973 1.846 1.00 43.43 H new ATOM 0 HD2 LYS A 11 -1.567 -4.867 1.166 1.00 21.15 H new ATOM 0 HD3 LYS A 11 -2.559 -5.612 2.404 1.00 21.15 H new ATOM 0 HE2 LYS A 11 -3.742 -6.797 0.886 1.00 73.40 H new ATOM 0 HE3 LYS A 11 -4.036 -5.382 -0.106 1.00 73.40 H new ATOM 0 HZ1 LYS A 11 -2.761 -7.040 -1.300 1.00 54.15 H new ATOM 0 HZ2 LYS A 11 -1.827 -5.639 -1.079 1.00 54.15 H new ATOM 0 HZ3 LYS A 11 -1.543 -7.010 -0.118 1.00 54.15 H new ATOM 233 N LYS A 12 -3.443 0.157 -0.691 1.00 21.22 N ATOM 234 CA LYS A 12 -3.571 1.046 -1.839 1.00 25.41 C ATOM 235 C LYS A 12 -2.585 2.207 -1.740 1.00 61.11 C ATOM 236 O LYS A 12 -1.866 2.506 -2.693 1.00 52.20 O ATOM 237 CB LYS A 12 -4.999 1.583 -1.938 1.00 12.33 C ATOM 238 CG LYS A 12 -5.988 0.581 -2.508 1.00 12.22 C ATOM 239 CD LYS A 12 -6.351 0.911 -3.946 1.00 14.03 C ATOM 240 CE LYS A 12 -7.719 0.358 -4.316 1.00 11.21 C ATOM 241 NZ LYS A 12 -7.831 0.089 -5.777 1.00 21.13 N ATOM 0 H LYS A 12 -4.167 0.277 0.017 1.00 21.22 H new ATOM 0 HA LYS A 12 -3.342 0.473 -2.738 1.00 25.41 H new ATOM 0 HB2 LYS A 12 -5.333 1.887 -0.946 1.00 12.33 H new ATOM 0 HB3 LYS A 12 -5.000 2.477 -2.562 1.00 12.33 H new ATOM 0 HG2 LYS A 12 -5.561 -0.421 -2.461 1.00 12.22 H new ATOM 0 HG3 LYS A 12 -6.891 0.572 -1.897 1.00 12.22 H new ATOM 0 HD2 LYS A 12 -6.344 1.992 -4.085 1.00 14.03 H new ATOM 0 HD3 LYS A 12 -5.597 0.499 -4.617 1.00 14.03 H new ATOM 0 HE2 LYS A 12 -7.901 -0.563 -3.762 1.00 11.21 H new ATOM 0 HE3 LYS A 12 -8.491 1.067 -4.017 1.00 11.21 H new ATOM 0 HZ1 LYS A 12 -8.777 -0.287 -5.989 1.00 21.13 H new ATOM 0 HZ2 LYS A 12 -7.683 0.973 -6.305 1.00 21.13 H new ATOM 0 HZ3 LYS A 12 -7.111 -0.607 -6.058 1.00 21.13 H new ATOM 255 N SER A 13 -2.556 2.856 -0.580 1.00 14.42 N ATOM 256 CA SER A 13 -1.661 3.985 -0.358 1.00 2.23 C ATOM 257 C SER A 13 -0.203 3.545 -0.434 1.00 44.23 C ATOM 258 O SER A 13 0.584 4.094 -1.205 1.00 2.32 O ATOM 259 CB SER A 13 -1.942 4.626 1.002 1.00 10.21 C ATOM 260 OG SER A 13 -3.235 5.206 1.035 1.00 22.50 O ATOM 0 H SER A 13 -3.142 2.619 0.220 1.00 14.42 H new ATOM 0 HA SER A 13 -1.842 4.720 -1.142 1.00 2.23 H new ATOM 0 HB2 SER A 13 -1.857 3.874 1.786 1.00 10.21 H new ATOM 0 HB3 SER A 13 -1.192 5.389 1.210 1.00 10.21 H new ATOM 0 HG SER A 13 -3.391 5.608 1.915 1.00 22.50 H new ATOM 266 N VAL A 14 0.151 2.549 0.372 1.00 24.14 N ATOM 267 CA VAL A 14 1.515 2.033 0.397 1.00 13.14 C ATOM 268 C VAL A 14 1.938 1.533 -0.979 1.00 43.05 C ATOM 269 O VAL A 14 3.110 1.612 -1.348 1.00 10.34 O ATOM 270 CB VAL A 14 1.662 0.887 1.415 1.00 63.23 C ATOM 271 CG1 VAL A 14 2.994 0.176 1.230 1.00 50.23 C ATOM 272 CG2 VAL A 14 1.524 1.415 2.835 1.00 55.14 C ATOM 0 H VAL A 14 -0.488 2.083 1.016 1.00 24.14 H new ATOM 0 HA VAL A 14 2.161 2.859 0.695 1.00 13.14 H new ATOM 0 HB VAL A 14 0.864 0.165 1.241 1.00 63.23 H new ATOM 0 HG11 VAL A 14 3.080 -0.631 1.958 1.00 50.23 H new ATOM 0 HG12 VAL A 14 3.049 -0.237 0.223 1.00 50.23 H new ATOM 0 HG13 VAL A 14 3.809 0.885 1.376 1.00 50.23 H new ATOM 0 HG21 VAL A 14 1.631 0.592 3.541 1.00 55.14 H new ATOM 0 HG22 VAL A 14 2.299 2.158 3.024 1.00 55.14 H new ATOM 0 HG23 VAL A 14 0.543 1.874 2.959 1.00 55.14 H new ATOM 282 N LYS A 15 0.976 1.018 -1.737 1.00 72.35 N ATOM 283 CA LYS A 15 1.247 0.506 -3.076 1.00 11.21 C ATOM 284 C LYS A 15 2.001 1.536 -3.910 1.00 43.43 C ATOM 285 O LYS A 15 2.843 1.185 -4.738 1.00 34.24 O ATOM 286 CB LYS A 15 -0.062 0.127 -3.773 1.00 3.21 C ATOM 287 CG LYS A 15 -0.234 -1.369 -3.973 1.00 51.11 C ATOM 288 CD LYS A 15 -1.554 -1.693 -4.651 1.00 35.14 C ATOM 289 CE LYS A 15 -1.399 -1.778 -6.162 1.00 2.05 C ATOM 290 NZ LYS A 15 -1.570 -3.170 -6.660 1.00 72.24 N ATOM 0 H LYS A 15 0.001 0.944 -1.447 1.00 72.35 H new ATOM 0 HA LYS A 15 1.871 -0.383 -2.980 1.00 11.21 H new ATOM 0 HB2 LYS A 15 -0.899 0.505 -3.186 1.00 3.21 H new ATOM 0 HB3 LYS A 15 -0.104 0.622 -4.743 1.00 3.21 H new ATOM 0 HG2 LYS A 15 0.589 -1.753 -4.575 1.00 51.11 H new ATOM 0 HG3 LYS A 15 -0.186 -1.874 -3.008 1.00 51.11 H new ATOM 0 HD2 LYS A 15 -1.937 -2.640 -4.270 1.00 35.14 H new ATOM 0 HD3 LYS A 15 -2.289 -0.928 -4.402 1.00 35.14 H new ATOM 0 HE2 LYS A 15 -2.133 -1.129 -6.639 1.00 2.05 H new ATOM 0 HE3 LYS A 15 -0.414 -1.409 -6.447 1.00 2.05 H new ATOM 0 HZ1 LYS A 15 -1.457 -3.185 -7.694 1.00 72.24 H new ATOM 0 HZ2 LYS A 15 -0.853 -3.785 -6.224 1.00 72.24 H new ATOM 0 HZ3 LYS A 15 -2.519 -3.514 -6.410 1.00 72.24 H new ATOM 304 N LYS A 16 1.695 2.810 -3.686 1.00 52.43 N ATOM 305 CA LYS A 16 2.346 3.892 -4.416 1.00 53.21 C ATOM 306 C LYS A 16 3.833 3.955 -4.084 1.00 12.12 C ATOM 307 O LYS A 16 4.663 4.209 -4.956 1.00 74.21 O ATOM 308 CB LYS A 16 1.681 5.230 -4.083 1.00 13.44 C ATOM 309 CG LYS A 16 0.339 5.429 -4.768 1.00 62.14 C ATOM 310 CD LYS A 16 -0.258 6.787 -4.440 1.00 5.24 C ATOM 311 CE LYS A 16 -1.347 6.677 -3.385 1.00 32.03 C ATOM 312 NZ LYS A 16 -2.310 7.811 -3.460 1.00 73.11 N ATOM 0 H LYS A 16 1.001 3.118 -3.005 1.00 52.43 H new ATOM 0 HA LYS A 16 2.238 3.694 -5.482 1.00 53.21 H new ATOM 0 HB2 LYS A 16 1.543 5.299 -3.004 1.00 13.44 H new ATOM 0 HB3 LYS A 16 2.350 6.041 -4.371 1.00 13.44 H new ATOM 0 HG2 LYS A 16 0.463 5.336 -5.847 1.00 62.14 H new ATOM 0 HG3 LYS A 16 -0.349 4.643 -4.457 1.00 62.14 H new ATOM 0 HD2 LYS A 16 0.527 7.455 -4.086 1.00 5.24 H new ATOM 0 HD3 LYS A 16 -0.671 7.232 -5.345 1.00 5.24 H new ATOM 0 HE2 LYS A 16 -1.883 5.737 -3.513 1.00 32.03 H new ATOM 0 HE3 LYS A 16 -0.892 6.652 -2.395 1.00 32.03 H new ATOM 0 HZ1 LYS A 16 -3.037 7.699 -2.724 1.00 73.11 H new ATOM 0 HZ2 LYS A 16 -1.803 8.707 -3.312 1.00 73.11 H new ATOM 0 HZ3 LYS A 16 -2.764 7.820 -4.396 1.00 73.11 H new ATOM 326 N ARG A 17 4.162 3.723 -2.817 1.00 74.15 N ATOM 327 CA ARG A 17 5.549 3.752 -2.371 1.00 23.25 C ATOM 328 C ARG A 17 6.369 2.672 -3.069 1.00 45.11 C ATOM 329 O ARG A 17 7.414 2.953 -3.657 1.00 3.11 O ATOM 330 CB ARG A 17 5.623 3.563 -0.855 1.00 21.24 C ATOM 331 CG ARG A 17 5.918 4.846 -0.094 1.00 22.31 C ATOM 332 CD ARG A 17 4.888 5.923 -0.397 1.00 60.12 C ATOM 333 NE ARG A 17 5.056 7.097 0.456 1.00 41.34 N ATOM 334 CZ ARG A 17 4.305 8.188 0.359 1.00 71.33 C ATOM 335 NH1 ARG A 17 3.338 8.254 -0.546 1.00 64.21 N ATOM 336 NH2 ARG A 17 4.519 9.215 1.171 1.00 51.51 N ATOM 0 H ARG A 17 3.487 3.513 -2.082 1.00 74.15 H new ATOM 0 HA ARG A 17 5.967 4.725 -2.631 1.00 23.25 H new ATOM 0 HB2 ARG A 17 4.678 3.151 -0.502 1.00 21.24 H new ATOM 0 HB3 ARG A 17 6.396 2.829 -0.626 1.00 21.24 H new ATOM 0 HG2 ARG A 17 5.928 4.641 0.977 1.00 22.31 H new ATOM 0 HG3 ARG A 17 6.912 5.207 -0.359 1.00 22.31 H new ATOM 0 HD2 ARG A 17 4.971 6.220 -1.443 1.00 60.12 H new ATOM 0 HD3 ARG A 17 3.886 5.516 -0.260 1.00 60.12 H new ATOM 0 HE ARG A 17 5.790 7.078 1.164 1.00 41.34 H new ATOM 0 HH11 ARG A 17 3.169 7.465 -1.170 1.00 64.21 H new ATOM 0 HH12 ARG A 17 2.763 9.093 -0.618 1.00 64.21 H new ATOM 0 HH21 ARG A 17 5.260 9.167 1.870 1.00 51.51 H new ATOM 0 HH22 ARG A 17 3.942 10.053 1.096 1.00 51.51 H new ATOM 350 N LEU A 18 5.889 1.435 -3.001 1.00 2.54 N ATOM 351 CA LEU A 18 6.577 0.312 -3.627 1.00 34.20 C ATOM 352 C LEU A 18 6.603 0.465 -5.144 1.00 74.01 C ATOM 353 O LEU A 18 7.489 -0.060 -5.818 1.00 25.11 O ATOM 354 CB LEU A 18 5.896 -1.005 -3.247 1.00 51.53 C ATOM 355 CG LEU A 18 6.203 -1.541 -1.849 1.00 65.32 C ATOM 356 CD1 LEU A 18 4.952 -2.129 -1.216 1.00 72.23 C ATOM 357 CD2 LEU A 18 7.313 -2.581 -1.909 1.00 3.12 C ATOM 0 H LEU A 18 5.026 1.185 -2.518 1.00 2.54 H new ATOM 0 HA LEU A 18 7.605 0.301 -3.265 1.00 34.20 H new ATOM 0 HB2 LEU A 18 4.818 -0.871 -3.334 1.00 51.53 H new ATOM 0 HB3 LEU A 18 6.183 -1.763 -3.976 1.00 51.53 H new ATOM 0 HG LEU A 18 6.543 -0.711 -1.229 1.00 65.32 H new ATOM 0 HD11 LEU A 18 5.190 -2.506 -0.221 1.00 72.23 H new ATOM 0 HD12 LEU A 18 4.186 -1.357 -1.138 1.00 72.23 H new ATOM 0 HD13 LEU A 18 4.581 -2.947 -1.834 1.00 72.23 H new ATOM 0 HD21 LEU A 18 7.519 -2.952 -0.905 1.00 3.12 H new ATOM 0 HD22 LEU A 18 7.001 -3.409 -2.545 1.00 3.12 H new ATOM 0 HD23 LEU A 18 8.215 -2.127 -2.320 1.00 3.12 H new ATOM 369 N LYS A 19 5.625 1.190 -5.677 1.00 74.22 N ATOM 370 CA LYS A 19 5.535 1.416 -7.114 1.00 5.21 C ATOM 371 C LYS A 19 6.855 1.948 -7.664 1.00 32.10 C ATOM 372 O LYS A 19 7.203 1.701 -8.820 1.00 21.41 O ATOM 373 CB LYS A 19 4.407 2.403 -7.427 1.00 72.43 C ATOM 374 CG LYS A 19 4.043 2.463 -8.900 1.00 44.52 C ATOM 375 CD LYS A 19 2.612 2.927 -9.103 1.00 14.41 C ATOM 376 CE LYS A 19 1.670 1.752 -9.324 1.00 3.24 C ATOM 377 NZ LYS A 19 1.073 1.769 -10.688 1.00 12.43 N ATOM 0 H LYS A 19 4.883 1.631 -5.134 1.00 74.22 H new ATOM 0 HA LYS A 19 5.318 0.461 -7.594 1.00 5.21 H new ATOM 0 HB2 LYS A 19 3.523 2.125 -6.854 1.00 72.43 H new ATOM 0 HB3 LYS A 19 4.703 3.398 -7.094 1.00 72.43 H new ATOM 0 HG2 LYS A 19 4.723 3.141 -9.416 1.00 44.52 H new ATOM 0 HG3 LYS A 19 4.174 1.478 -9.348 1.00 44.52 H new ATOM 0 HD2 LYS A 19 2.286 3.497 -8.233 1.00 14.41 H new ATOM 0 HD3 LYS A 19 2.564 3.599 -9.960 1.00 14.41 H new ATOM 0 HE2 LYS A 19 2.213 0.818 -9.177 1.00 3.24 H new ATOM 0 HE3 LYS A 19 0.875 1.779 -8.579 1.00 3.24 H new ATOM 0 HZ1 LYS A 19 0.438 0.953 -10.799 1.00 12.43 H new ATOM 0 HZ2 LYS A 19 0.534 2.648 -10.820 1.00 12.43 H new ATOM 0 HZ3 LYS A 19 1.830 1.718 -11.399 1.00 12.43 H new ATOM 391 N LYS A 20 7.588 2.677 -6.829 1.00 44.51 N ATOM 392 CA LYS A 20 8.871 3.241 -7.230 1.00 40.32 C ATOM 393 C LYS A 20 9.981 2.200 -7.121 1.00 52.54 C ATOM 394 O LYS A 20 10.930 2.207 -7.906 1.00 71.14 O ATOM 395 CB LYS A 20 9.211 4.456 -6.364 1.00 72.02 C ATOM 396 CG LYS A 20 8.218 5.597 -6.502 1.00 34.32 C ATOM 397 CD LYS A 20 8.810 6.762 -7.275 1.00 24.13 C ATOM 398 CE LYS A 20 8.717 6.540 -8.776 1.00 60.15 C ATOM 399 NZ LYS A 20 9.522 7.537 -9.535 1.00 64.03 N ATOM 0 H LYS A 20 7.315 2.891 -5.870 1.00 44.51 H new ATOM 0 HA LYS A 20 8.792 3.555 -8.271 1.00 40.32 H new ATOM 0 HB2 LYS A 20 9.254 4.147 -5.320 1.00 72.02 H new ATOM 0 HB3 LYS A 20 10.205 4.816 -6.631 1.00 72.02 H new ATOM 0 HG2 LYS A 20 7.322 5.241 -7.010 1.00 34.32 H new ATOM 0 HG3 LYS A 20 7.911 5.935 -5.512 1.00 34.32 H new ATOM 0 HD2 LYS A 20 8.286 7.680 -7.009 1.00 24.13 H new ATOM 0 HD3 LYS A 20 9.853 6.896 -6.990 1.00 24.13 H new ATOM 0 HE2 LYS A 20 9.063 5.535 -9.017 1.00 60.15 H new ATOM 0 HE3 LYS A 20 7.675 6.601 -9.088 1.00 60.15 H new ATOM 0 HZ1 LYS A 20 9.432 7.352 -10.554 1.00 64.03 H new ATOM 0 HZ2 LYS A 20 9.176 8.495 -9.325 1.00 64.03 H new ATOM 0 HZ3 LYS A 20 10.521 7.461 -9.256 1.00 64.03 H new ATOM 413 N ILE A 21 9.854 1.307 -6.145 1.00 44.52 N ATOM 414 CA ILE A 21 10.845 0.259 -5.937 1.00 63.40 C ATOM 415 C ILE A 21 10.733 -0.824 -7.004 1.00 60.22 C ATOM 416 O ILE A 21 11.706 -1.517 -7.306 1.00 31.52 O ATOM 417 CB ILE A 21 10.695 -0.389 -4.546 1.00 45.33 C ATOM 418 CG1 ILE A 21 10.802 0.674 -3.451 1.00 53.11 C ATOM 419 CG2 ILE A 21 11.749 -1.468 -4.350 1.00 23.32 C ATOM 420 CD1 ILE A 21 10.342 0.191 -2.093 1.00 51.14 C ATOM 0 H ILE A 21 9.075 1.289 -5.487 1.00 44.52 H new ATOM 0 HA ILE A 21 11.824 0.733 -6.005 1.00 63.40 H new ATOM 0 HB ILE A 21 9.711 -0.853 -4.480 1.00 45.33 H new ATOM 0 HG12 ILE A 21 11.838 1.006 -3.378 1.00 53.11 H new ATOM 0 HG13 ILE A 21 10.209 1.542 -3.739 1.00 53.11 H new ATOM 0 HG21 ILE A 21 11.631 -1.917 -3.364 1.00 23.32 H new ATOM 0 HG22 ILE A 21 11.630 -2.236 -5.115 1.00 23.32 H new ATOM 0 HG23 ILE A 21 12.742 -1.026 -4.431 1.00 23.32 H new ATOM 0 HD11 ILE A 21 10.446 0.996 -1.366 1.00 51.14 H new ATOM 0 HD12 ILE A 21 9.297 -0.114 -2.150 1.00 51.14 H new ATOM 0 HD13 ILE A 21 10.951 -0.658 -1.783 1.00 51.14 H new ATOM 432 N PHE A 22 9.541 -0.964 -7.574 1.00 53.24 N ATOM 433 CA PHE A 22 9.302 -1.964 -8.609 1.00 12.44 C ATOM 434 C PHE A 22 9.388 -1.337 -9.998 1.00 53.10 C ATOM 435 O PHE A 22 8.711 -1.772 -10.931 1.00 50.22 O ATOM 436 CB PHE A 22 7.929 -2.612 -8.414 1.00 64.23 C ATOM 437 CG PHE A 22 7.896 -3.617 -7.299 1.00 75.52 C ATOM 438 CD1 PHE A 22 8.411 -4.891 -7.480 1.00 24.14 C ATOM 439 CD2 PHE A 22 7.349 -3.288 -6.069 1.00 15.11 C ATOM 440 CE1 PHE A 22 8.379 -5.817 -6.455 1.00 64.44 C ATOM 441 CE2 PHE A 22 7.315 -4.211 -5.040 1.00 61.05 C ATOM 442 CZ PHE A 22 7.832 -5.477 -5.233 1.00 43.42 C ATOM 0 H PHE A 22 8.726 -0.398 -7.337 1.00 53.24 H new ATOM 0 HA PHE A 22 10.073 -2.730 -8.526 1.00 12.44 H new ATOM 0 HB2 PHE A 22 7.193 -1.833 -8.213 1.00 64.23 H new ATOM 0 HB3 PHE A 22 7.631 -3.100 -9.342 1.00 64.23 H new ATOM 0 HD1 PHE A 22 8.842 -5.163 -8.432 1.00 24.14 H new ATOM 0 HD2 PHE A 22 6.944 -2.299 -5.912 1.00 15.11 H new ATOM 0 HE1 PHE A 22 8.782 -6.807 -6.609 1.00 64.44 H new ATOM 0 HE2 PHE A 22 6.885 -3.942 -4.087 1.00 61.05 H new ATOM 0 HZ PHE A 22 7.809 -6.199 -4.431 1.00 43.42 H new