USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 234 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 Set 1.1: A 9 CYS SG : rot -165:sc= -17.4! USER MOD Set 1.2: B 9 CYS SG : rot 72:sc= -32.5! USER MOD Single : A 6 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 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 1 VAL N :NH3+ 152:sc= -0.0545 (180deg=-0.342) USER MOD Single : B 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 14 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0478) USER MOD ----------------------------------------------------------------- ATOM 58 N TRP A 5 7.113 2.960 -5.491 1.00 61.25 N ATOM 59 CA TRP A 5 7.053 3.441 -6.867 1.00 0.20 C ATOM 60 C TRP A 5 7.606 4.858 -6.972 1.00 41.14 C ATOM 61 O TRP A 5 6.881 5.835 -6.781 1.00 20.53 O ATOM 62 CB TRP A 5 5.612 3.403 -7.380 1.00 5.32 C ATOM 63 CG TRP A 5 4.880 2.151 -7.003 1.00 25.02 C ATOM 64 CD1 TRP A 5 3.569 2.047 -6.638 1.00 34.22 C ATOM 65 CD2 TRP A 5 5.420 0.826 -6.952 1.00 74.41 C ATOM 66 NE1 TRP A 5 3.260 0.736 -6.363 1.00 53.31 N ATOM 67 CE2 TRP A 5 4.378 -0.033 -6.549 1.00 52.24 C ATOM 68 CE3 TRP A 5 6.680 0.280 -7.210 1.00 0.04 C ATOM 69 CZ2 TRP A 5 4.561 -1.405 -6.398 1.00 14.31 C ATOM 70 CZ3 TRP A 5 6.860 -1.082 -7.059 1.00 10.35 C ATOM 71 CH2 TRP A 5 5.805 -1.912 -6.657 1.00 0.24 C ATOM 0 HA TRP A 5 7.668 2.784 -7.483 1.00 0.20 H new ATOM 0 HB2 TRP A 5 5.071 4.264 -6.987 1.00 5.32 H new ATOM 0 HB3 TRP A 5 5.618 3.499 -8.466 1.00 5.32 H new ATOM 0 HD1 TRP A 5 2.876 2.873 -6.575 1.00 34.22 H new ATOM 0 HE1 TRP A 5 2.346 0.392 -6.068 1.00 53.31 H new ATOM 0 HE3 TRP A 5 7.499 0.911 -7.522 1.00 0.04 H new ATOM 0 HZ2 TRP A 5 3.749 -2.046 -6.087 1.00 14.31 H new ATOM 0 HZ3 TRP A 5 7.830 -1.514 -7.254 1.00 10.35 H new ATOM 0 HH2 TRP A 5 5.977 -2.973 -6.550 1.00 0.24 H new ATOM 82 N LYS A 6 8.895 4.964 -7.279 1.00 13.35 N ATOM 83 CA LYS A 6 9.546 6.262 -7.411 1.00 54.32 C ATOM 84 C LYS A 6 9.947 6.524 -8.859 1.00 51.24 C ATOM 85 O LYS A 6 9.096 6.587 -9.747 1.00 65.13 O ATOM 86 CB LYS A 6 10.779 6.332 -6.508 1.00 63.14 C ATOM 87 CG LYS A 6 10.462 6.170 -5.032 1.00 3.52 C ATOM 88 CD LYS A 6 11.454 5.245 -4.346 1.00 52.24 C ATOM 89 CE LYS A 6 12.733 5.978 -3.973 1.00 23.23 C ATOM 90 NZ LYS A 6 13.496 5.258 -2.915 1.00 14.51 N ATOM 0 H LYS A 6 9.509 4.166 -7.441 1.00 13.35 H new ATOM 0 HA LYS A 6 8.836 7.030 -7.104 1.00 54.32 H new ATOM 0 HB2 LYS A 6 11.483 5.555 -6.807 1.00 63.14 H new ATOM 0 HB3 LYS A 6 11.277 7.289 -6.661 1.00 63.14 H new ATOM 0 HG2 LYS A 6 10.478 7.146 -4.547 1.00 3.52 H new ATOM 0 HG3 LYS A 6 9.453 5.773 -4.917 1.00 3.52 H new ATOM 0 HD2 LYS A 6 11.000 4.824 -3.449 1.00 52.24 H new ATOM 0 HD3 LYS A 6 11.691 4.410 -5.006 1.00 52.24 H new ATOM 0 HE2 LYS A 6 13.358 6.091 -4.859 1.00 23.23 H new ATOM 0 HE3 LYS A 6 12.488 6.982 -3.625 1.00 23.23 H new ATOM 0 HZ1 LYS A 6 14.361 5.789 -2.688 1.00 14.51 H new ATOM 0 HZ2 LYS A 6 12.909 5.172 -2.061 1.00 14.51 H new ATOM 0 HZ3 LYS A 6 13.752 4.309 -3.256 1.00 14.51 H new ATOM 104 N ARG A 7 11.247 6.675 -9.090 1.00 60.23 N ATOM 105 CA ARG A 7 11.760 6.929 -10.431 1.00 3.41 C ATOM 106 C ARG A 7 11.920 5.626 -11.208 1.00 44.34 C ATOM 107 O ARG A 7 11.018 5.209 -11.935 1.00 30.35 O ATOM 108 CB ARG A 7 13.103 7.659 -10.356 1.00 53.20 C ATOM 109 CG ARG A 7 12.984 9.109 -9.916 1.00 51.31 C ATOM 110 CD ARG A 7 13.427 9.292 -8.473 1.00 31.31 C ATOM 111 NE ARG A 7 13.788 10.677 -8.182 1.00 34.41 N ATOM 112 CZ ARG A 7 12.897 11.647 -8.010 1.00 43.43 C ATOM 113 NH1 ARG A 7 11.601 11.386 -8.100 1.00 34.43 N ATOM 114 NH2 ARG A 7 13.304 12.883 -7.748 1.00 55.12 N ATOM 0 H ARG A 7 11.964 6.626 -8.366 1.00 60.23 H new ATOM 0 HA ARG A 7 11.041 7.558 -10.955 1.00 3.41 H new ATOM 0 HB2 ARG A 7 13.756 7.130 -9.662 1.00 53.20 H new ATOM 0 HB3 ARG A 7 13.582 7.623 -11.335 1.00 53.20 H new ATOM 0 HG2 ARG A 7 13.591 9.739 -10.567 1.00 51.31 H new ATOM 0 HG3 ARG A 7 11.951 9.440 -10.025 1.00 51.31 H new ATOM 0 HD2 ARG A 7 12.625 8.979 -7.805 1.00 31.31 H new ATOM 0 HD3 ARG A 7 14.281 8.645 -8.271 1.00 31.31 H new ATOM 0 HE ARG A 7 14.778 10.912 -8.107 1.00 34.41 H new ATOM 0 HH11 ARG A 7 11.285 10.438 -8.302 1.00 34.43 H new ATOM 0 HH12 ARG A 7 10.920 12.134 -7.967 1.00 34.43 H new ATOM 0 HH21 ARG A 7 14.301 13.088 -7.679 1.00 55.12 H new ATOM 0 HH22 ARG A 7 12.620 13.628 -7.616 1.00 55.12 H new ATOM 128 N LYS A 8 13.075 4.988 -11.052 1.00 21.13 N ATOM 129 CA LYS A 8 13.355 3.732 -11.737 1.00 72.14 C ATOM 130 C LYS A 8 12.392 2.639 -11.285 1.00 72.11 C ATOM 131 O LYS A 8 12.714 1.838 -10.407 1.00 32.10 O ATOM 132 CB LYS A 8 14.798 3.295 -11.476 1.00 70.12 C ATOM 133 CG LYS A 8 15.824 4.375 -11.774 1.00 32.24 C ATOM 134 CD LYS A 8 16.551 4.108 -13.081 1.00 1.42 C ATOM 135 CE LYS A 8 17.667 3.091 -12.900 1.00 45.22 C ATOM 136 NZ LYS A 8 17.529 1.943 -13.839 1.00 11.25 N ATOM 0 H LYS A 8 13.833 5.321 -10.456 1.00 21.13 H new ATOM 0 HA LYS A 8 13.218 3.893 -12.806 1.00 72.14 H new ATOM 0 HB2 LYS A 8 14.894 2.992 -10.433 1.00 70.12 H new ATOM 0 HB3 LYS A 8 15.019 2.418 -12.084 1.00 70.12 H new ATOM 0 HG2 LYS A 8 15.329 5.345 -11.824 1.00 32.24 H new ATOM 0 HG3 LYS A 8 16.546 4.427 -10.959 1.00 32.24 H new ATOM 0 HD2 LYS A 8 15.842 3.744 -13.825 1.00 1.42 H new ATOM 0 HD3 LYS A 8 16.965 5.040 -13.465 1.00 1.42 H new ATOM 0 HE2 LYS A 8 18.630 3.576 -13.059 1.00 45.22 H new ATOM 0 HE3 LYS A 8 17.661 2.724 -11.874 1.00 45.22 H new ATOM 0 HZ1 LYS A 8 18.309 1.272 -13.684 1.00 11.25 H new ATOM 0 HZ2 LYS A 8 16.621 1.464 -13.671 1.00 11.25 H new ATOM 0 HZ3 LYS A 8 17.561 2.290 -14.819 1.00 11.25 H new ATOM 150 N CYS A 9 11.209 2.611 -11.891 1.00 24.51 N ATOM 151 CA CYS A 9 10.199 1.615 -11.552 1.00 5.43 C ATOM 152 C CYS A 9 10.832 0.238 -11.372 1.00 13.24 C ATOM 153 O CYS A 9 11.183 -0.442 -12.336 1.00 33.12 O ATOM 154 CB CYS A 9 9.125 1.557 -12.639 1.00 42.25 C ATOM 155 SG CYS A 9 9.766 1.778 -14.330 1.00 64.43 S ATOM 0 H CYS A 9 10.926 3.267 -12.619 1.00 24.51 H new ATOM 0 HA CYS A 9 9.737 1.909 -10.610 1.00 5.43 H new ATOM 0 HB2 CYS A 9 8.613 0.596 -12.578 1.00 42.25 H new ATOM 0 HB3 CYS A 9 8.380 2.328 -12.441 1.00 42.25 H new ATOM 0 HG CYS A 9 8.779 2.025 -15.139 1.00 64.43 H new ATOM 160 N PRO A 10 10.981 -0.184 -10.107 1.00 53.51 N ATOM 161 CA PRO A 10 11.570 -1.483 -9.770 1.00 40.22 C ATOM 162 C PRO A 10 10.664 -2.648 -10.156 1.00 5.54 C ATOM 163 O PRO A 10 11.096 -3.589 -10.823 1.00 3.24 O ATOM 164 CB PRO A 10 11.735 -1.414 -8.250 1.00 10.00 C ATOM 165 CG PRO A 10 10.706 -0.435 -7.801 1.00 40.42 C ATOM 166 CD PRO A 10 10.585 0.575 -8.909 1.00 14.22 C ATOM 0 HA PRO A 10 12.503 -1.659 -10.306 1.00 40.22 H new ATOM 0 HB2 PRO A 10 11.580 -2.390 -7.790 1.00 10.00 H new ATOM 0 HB3 PRO A 10 12.738 -1.088 -7.975 1.00 10.00 H new ATOM 0 HG2 PRO A 10 9.752 -0.929 -7.617 1.00 40.42 H new ATOM 0 HG3 PRO A 10 11.003 0.043 -6.868 1.00 40.42 H new ATOM 0 HD2 PRO A 10 9.568 0.958 -8.994 1.00 14.22 H new ATOM 0 HD3 PRO A 10 11.236 1.433 -8.743 1.00 14.22 H new ATOM 174 N LEU A 11 9.407 -2.578 -9.733 1.00 21.34 N ATOM 175 CA LEU A 11 8.440 -3.628 -10.034 1.00 55.42 C ATOM 176 C LEU A 11 7.458 -3.171 -11.109 1.00 11.45 C ATOM 177 O LEU A 11 7.400 -3.745 -12.196 1.00 42.32 O ATOM 178 CB LEU A 11 7.679 -4.026 -8.768 1.00 73.14 C ATOM 179 CG LEU A 11 8.473 -4.817 -7.729 1.00 23.13 C ATOM 180 CD1 LEU A 11 9.486 -3.919 -7.034 1.00 74.33 C ATOM 181 CD2 LEU A 11 7.536 -5.453 -6.712 1.00 64.43 C ATOM 0 H LEU A 11 9.033 -1.806 -9.181 1.00 21.34 H new ATOM 0 HA LEU A 11 8.985 -4.494 -10.410 1.00 55.42 H new ATOM 0 HB2 LEU A 11 7.302 -3.119 -8.295 1.00 73.14 H new ATOM 0 HB3 LEU A 11 6.811 -4.617 -9.060 1.00 73.14 H new ATOM 0 HG LEU A 11 9.014 -5.612 -8.242 1.00 23.13 H new ATOM 0 HD11 LEU A 11 10.042 -4.499 -6.298 1.00 74.33 H new ATOM 0 HD12 LEU A 11 10.177 -3.511 -7.772 1.00 74.33 H new ATOM 0 HD13 LEU A 11 8.965 -3.102 -6.534 1.00 74.33 H new ATOM 0 HD21 LEU A 11 8.119 -6.012 -5.980 1.00 64.43 H new ATOM 0 HD22 LEU A 11 6.967 -4.674 -6.204 1.00 64.43 H new ATOM 0 HD23 LEU A 11 6.850 -6.129 -7.222 1.00 64.43 H new ATOM 193 N PHE A 12 6.689 -2.133 -10.797 1.00 53.31 N ATOM 194 CA PHE A 12 5.710 -1.597 -11.736 1.00 61.33 C ATOM 195 C PHE A 12 6.400 -1.000 -12.959 1.00 61.12 C ATOM 196 O PHE A 12 6.546 0.216 -13.071 1.00 3.31 O ATOM 197 CB PHE A 12 4.846 -0.535 -11.055 1.00 12.44 C ATOM 198 CG PHE A 12 5.528 0.797 -10.919 1.00 61.43 C ATOM 199 CD1 PHE A 12 6.706 0.916 -10.200 1.00 44.11 C ATOM 200 CD2 PHE A 12 4.992 1.928 -11.512 1.00 15.43 C ATOM 201 CE1 PHE A 12 7.336 2.140 -10.074 1.00 13.05 C ATOM 202 CE2 PHE A 12 5.617 3.155 -11.389 1.00 13.01 C ATOM 203 CZ PHE A 12 6.791 3.261 -10.670 1.00 31.43 C ATOM 0 H PHE A 12 6.725 -1.646 -9.901 1.00 53.31 H new ATOM 0 HA PHE A 12 5.072 -2.418 -12.065 1.00 61.33 H new ATOM 0 HB2 PHE A 12 3.926 -0.406 -11.625 1.00 12.44 H new ATOM 0 HB3 PHE A 12 4.560 -0.891 -10.065 1.00 12.44 H new ATOM 0 HD1 PHE A 12 7.137 0.043 -9.733 1.00 44.11 H new ATOM 0 HD2 PHE A 12 4.075 1.851 -12.077 1.00 15.43 H new ATOM 0 HE1 PHE A 12 8.254 2.220 -9.510 1.00 13.05 H new ATOM 0 HE2 PHE A 12 5.187 4.030 -11.855 1.00 13.01 H new ATOM 0 HZ PHE A 12 7.282 4.218 -10.574 1.00 31.43 H new ATOM 213 N GLY A 13 6.823 -1.866 -13.875 1.00 23.52 N ATOM 214 CA GLY A 13 7.493 -1.407 -15.077 1.00 45.02 C ATOM 215 C GLY A 13 6.891 -1.995 -16.338 1.00 32.14 C ATOM 216 O GLY A 13 5.753 -1.688 -16.693 1.00 51.41 O ATOM 0 H GLY A 13 6.713 -2.878 -13.806 1.00 23.52 H new ATOM 0 HA2 GLY A 13 7.440 -0.319 -15.126 1.00 45.02 H new ATOM 0 HA3 GLY A 13 8.549 -1.672 -15.024 1.00 45.02 H new ATOM 220 N LYS A 14 7.656 -2.843 -17.017 1.00 54.12 N ATOM 221 CA LYS A 14 7.192 -3.476 -18.246 1.00 72.10 C ATOM 222 C LYS A 14 5.800 -4.073 -18.059 1.00 45.32 C ATOM 223 O LYS A 14 5.080 -4.309 -19.028 1.00 43.53 O ATOM 224 CB LYS A 14 8.172 -4.567 -18.683 1.00 73.31 C ATOM 225 CG LYS A 14 8.676 -5.427 -17.537 1.00 10.43 C ATOM 226 CD LYS A 14 9.793 -6.354 -17.984 1.00 43.05 C ATOM 227 CE LYS A 14 11.052 -5.578 -18.342 1.00 31.33 C ATOM 228 NZ LYS A 14 11.525 -5.892 -19.718 1.00 52.15 N ATOM 0 H LYS A 14 8.600 -3.108 -16.737 1.00 54.12 H new ATOM 0 HA LYS A 14 7.139 -2.712 -19.021 1.00 72.10 H new ATOM 0 HB2 LYS A 14 7.686 -5.207 -19.419 1.00 73.31 H new ATOM 0 HB3 LYS A 14 9.024 -4.101 -19.178 1.00 73.31 H new ATOM 0 HG2 LYS A 14 9.034 -4.787 -16.731 1.00 10.43 H new ATOM 0 HG3 LYS A 14 7.852 -6.016 -17.134 1.00 10.43 H new ATOM 0 HD2 LYS A 14 10.017 -7.066 -17.189 1.00 43.05 H new ATOM 0 HD3 LYS A 14 9.463 -6.933 -18.847 1.00 43.05 H new ATOM 0 HE2 LYS A 14 10.855 -4.509 -18.261 1.00 31.33 H new ATOM 0 HE3 LYS A 14 11.839 -5.812 -17.625 1.00 31.33 H new ATOM 0 HZ1 LYS A 14 12.384 -5.343 -19.923 1.00 52.15 H new ATOM 0 HZ2 LYS A 14 11.738 -6.908 -19.789 1.00 52.15 H new ATOM 0 HZ3 LYS A 14 10.784 -5.645 -20.405 1.00 52.15 H new ATOM 242 N GLY A 15 5.428 -4.313 -16.806 1.00 31.24 N ATOM 243 CA GLY A 15 4.123 -4.879 -16.515 1.00 44.20 C ATOM 244 C GLY A 15 3.031 -4.295 -17.388 1.00 54.32 C ATOM 245 O GLY A 15 2.057 -4.973 -17.713 1.00 12.32 O ATOM 0 H GLY A 15 6.006 -4.126 -15.987 1.00 31.24 H new ATOM 0 HA2 GLY A 15 4.159 -5.959 -16.657 1.00 44.20 H new ATOM 0 HA3 GLY A 15 3.879 -4.703 -15.467 1.00 44.20 H new ATOM 249 N GLY A 16 3.191 -3.031 -17.769 1.00 2.35 N ATOM 250 CA GLY A 16 2.202 -2.376 -18.604 1.00 74.12 C ATOM 251 C GLY A 16 2.129 -2.976 -19.995 1.00 11.45 C ATOM 252 O GLY A 16 1.304 -3.849 -20.259 1.00 53.12 O ATOM 0 H GLY A 16 3.989 -2.449 -17.514 1.00 2.35 H new ATOM 0 HA2 GLY A 16 1.224 -2.449 -18.128 1.00 74.12 H new ATOM 0 HA3 GLY A 16 2.441 -1.315 -18.681 1.00 74.12 H new ATOM 257 N VAL B 1 8.082 -1.207 -28.870 1.00 74.11 N ATOM 258 CA VAL B 1 8.004 -0.374 -27.676 1.00 34.41 C ATOM 259 C VAL B 1 7.031 0.782 -27.875 1.00 52.41 C ATOM 260 O VAL B 1 6.968 1.375 -28.952 1.00 15.24 O ATOM 261 CB VAL B 1 9.385 0.191 -27.295 1.00 32.35 C ATOM 262 CG1 VAL B 1 9.999 0.938 -28.468 1.00 53.24 C ATOM 263 CG2 VAL B 1 9.272 1.095 -26.076 1.00 62.32 C ATOM 0 H1 VAL B 1 9.018 -1.657 -28.919 1.00 74.11 H new ATOM 0 H2 VAL B 1 7.347 -1.942 -28.829 1.00 74.11 H new ATOM 0 H3 VAL B 1 7.936 -0.618 -29.714 1.00 74.11 H new ATOM 0 HA VAL B 1 7.645 -1.012 -26.868 1.00 34.41 H new ATOM 0 HB VAL B 1 10.042 -0.641 -27.042 1.00 32.35 H new ATOM 0 HG11 VAL B 1 10.974 1.330 -28.179 1.00 53.24 H new ATOM 0 HG12 VAL B 1 10.116 0.258 -29.311 1.00 53.24 H new ATOM 0 HG13 VAL B 1 9.347 1.763 -28.755 1.00 53.24 H new ATOM 0 HG21 VAL B 1 10.257 1.486 -25.820 1.00 62.32 H new ATOM 0 HG22 VAL B 1 8.599 1.923 -26.298 1.00 62.32 H new ATOM 0 HG23 VAL B 1 8.879 0.524 -25.235 1.00 62.32 H new ATOM 273 N ALA B 2 6.274 1.099 -26.829 1.00 60.44 N ATOM 274 CA ALA B 2 5.306 2.186 -26.888 1.00 54.43 C ATOM 275 C ALA B 2 6.004 3.541 -26.950 1.00 22.53 C ATOM 276 O ALA B 2 6.058 4.175 -28.004 1.00 31.35 O ATOM 277 CB ALA B 2 4.371 2.126 -25.689 1.00 52.43 C ATOM 0 H ALA B 2 6.313 0.618 -25.931 1.00 60.44 H new ATOM 0 HA ALA B 2 4.719 2.067 -27.799 1.00 54.43 H new ATOM 0 HB1 ALA B 2 3.653 2.944 -25.746 1.00 52.43 H new ATOM 0 HB2 ALA B 2 3.838 1.175 -25.690 1.00 52.43 H new ATOM 0 HB3 ALA B 2 4.951 2.216 -24.770 1.00 52.43 H new ATOM 283 N ARG B 3 6.537 3.978 -25.814 1.00 3.13 N ATOM 284 CA ARG B 3 7.231 5.258 -25.738 1.00 52.35 C ATOM 285 C ARG B 3 8.723 5.055 -25.493 1.00 30.33 C ATOM 286 O ARG B 3 9.410 4.408 -26.282 1.00 40.12 O ATOM 287 CB ARG B 3 6.633 6.122 -24.626 1.00 60.22 C ATOM 288 CG ARG B 3 6.974 7.598 -24.751 1.00 21.31 C ATOM 289 CD ARG B 3 6.457 8.181 -26.057 1.00 33.43 C ATOM 290 NE ARG B 3 5.520 9.279 -25.833 1.00 22.32 N ATOM 291 CZ ARG B 3 5.898 10.524 -25.564 1.00 70.44 C ATOM 292 NH1 ARG B 3 7.186 10.827 -25.487 1.00 64.14 N ATOM 293 NH2 ARG B 3 4.986 11.468 -25.373 1.00 1.30 N ATOM 0 H ARG B 3 6.502 3.465 -24.933 1.00 3.13 H new ATOM 0 HA ARG B 3 7.104 5.768 -26.693 1.00 52.35 H new ATOM 0 HB2 ARG B 3 5.549 6.007 -24.631 1.00 60.22 H new ATOM 0 HB3 ARG B 3 6.988 5.756 -23.663 1.00 60.22 H new ATOM 0 HG2 ARG B 3 6.543 8.144 -23.912 1.00 21.31 H new ATOM 0 HG3 ARG B 3 8.055 7.729 -24.696 1.00 21.31 H new ATOM 0 HD2 ARG B 3 7.297 8.537 -26.653 1.00 33.43 H new ATOM 0 HD3 ARG B 3 5.966 7.398 -26.635 1.00 33.43 H new ATOM 0 HE ARG B 3 4.521 9.079 -25.886 1.00 22.32 H new ATOM 0 HH11 ARG B 3 7.890 10.104 -25.634 1.00 64.14 H new ATOM 0 HH12 ARG B 3 7.473 11.784 -25.280 1.00 64.14 H new ATOM 0 HH21 ARG B 3 3.994 11.238 -25.433 1.00 1.30 H new ATOM 0 HH22 ARG B 3 5.277 12.424 -25.166 1.00 1.30 H new ATOM 307 N GLY B 4 9.218 5.612 -24.392 1.00 12.24 N ATOM 308 CA GLY B 4 10.625 5.481 -24.062 1.00 10.22 C ATOM 309 C GLY B 4 10.845 5.017 -22.636 1.00 5.02 C ATOM 310 O GLY B 4 11.025 5.833 -21.732 1.00 24.35 O ATOM 0 H GLY B 4 8.669 6.152 -23.723 1.00 12.24 H new ATOM 0 HA2 GLY B 4 11.091 4.773 -24.747 1.00 10.22 H new ATOM 0 HA3 GLY B 4 11.120 6.441 -24.209 1.00 10.22 H new ATOM 314 N TRP B 5 10.830 3.705 -22.434 1.00 31.43 N ATOM 315 CA TRP B 5 11.028 3.134 -21.106 1.00 61.53 C ATOM 316 C TRP B 5 12.339 3.617 -20.496 1.00 11.02 C ATOM 317 O TRP B 5 13.406 3.070 -20.777 1.00 35.13 O ATOM 318 CB TRP B 5 11.018 1.606 -21.179 1.00 61.32 C ATOM 319 CG TRP B 5 9.903 1.058 -22.018 1.00 11.42 C ATOM 320 CD1 TRP B 5 9.928 -0.079 -22.773 1.00 35.54 C ATOM 321 CD2 TRP B 5 8.600 1.627 -22.188 1.00 0.01 C ATOM 322 NE1 TRP B 5 8.718 -0.252 -23.402 1.00 23.52 N ATOM 323 CE2 TRP B 5 7.886 0.780 -23.059 1.00 5.33 C ATOM 324 CE3 TRP B 5 7.966 2.767 -21.688 1.00 11.51 C ATOM 325 CZ2 TRP B 5 6.573 1.041 -23.439 1.00 72.13 C ATOM 326 CZ3 TRP B 5 6.662 3.025 -22.067 1.00 22.12 C ATOM 327 CH2 TRP B 5 5.977 2.165 -22.935 1.00 34.43 C ATOM 0 H TRP B 5 10.683 3.016 -23.172 1.00 31.43 H new ATOM 0 HA TRP B 5 10.208 3.466 -20.469 1.00 61.53 H new ATOM 0 HB2 TRP B 5 11.970 1.263 -21.584 1.00 61.32 H new ATOM 0 HB3 TRP B 5 10.936 1.202 -20.170 1.00 61.32 H new ATOM 0 HD1 TRP B 5 10.774 -0.745 -22.863 1.00 35.54 H new ATOM 0 HE1 TRP B 5 8.479 -1.024 -24.024 1.00 23.52 H new ATOM 0 HE3 TRP B 5 8.486 3.435 -21.017 1.00 11.51 H new ATOM 0 HZ2 TRP B 5 6.043 0.380 -24.108 1.00 72.13 H new ATOM 0 HZ3 TRP B 5 6.163 3.904 -21.688 1.00 22.12 H new ATOM 0 HH2 TRP B 5 4.958 2.394 -23.212 1.00 34.43 H new ATOM 338 N LYS B 6 12.253 4.646 -19.659 1.00 60.50 N ATOM 339 CA LYS B 6 13.432 5.203 -19.007 1.00 22.51 C ATOM 340 C LYS B 6 13.338 5.053 -17.492 1.00 14.32 C ATOM 341 O LYS B 6 13.344 3.940 -16.967 1.00 35.22 O ATOM 342 CB LYS B 6 13.595 6.679 -19.375 1.00 73.15 C ATOM 343 CG LYS B 6 13.940 6.907 -20.837 1.00 75.51 C ATOM 344 CD LYS B 6 15.187 6.139 -21.242 1.00 31.12 C ATOM 345 CE LYS B 6 15.669 6.548 -22.625 1.00 53.03 C ATOM 346 NZ LYS B 6 16.676 7.643 -22.560 1.00 53.25 N ATOM 0 H LYS B 6 11.378 5.111 -19.416 1.00 60.50 H new ATOM 0 HA LYS B 6 14.304 4.650 -19.356 1.00 22.51 H new ATOM 0 HB2 LYS B 6 12.670 7.207 -19.142 1.00 73.15 H new ATOM 0 HB3 LYS B 6 14.377 7.116 -18.754 1.00 73.15 H new ATOM 0 HG2 LYS B 6 13.102 6.598 -21.462 1.00 75.51 H new ATOM 0 HG3 LYS B 6 14.094 7.972 -21.014 1.00 75.51 H new ATOM 0 HD2 LYS B 6 15.978 6.316 -20.513 1.00 31.12 H new ATOM 0 HD3 LYS B 6 14.977 5.070 -21.230 1.00 31.12 H new ATOM 0 HE2 LYS B 6 16.104 5.684 -23.128 1.00 53.03 H new ATOM 0 HE3 LYS B 6 14.819 6.872 -23.225 1.00 53.03 H new ATOM 0 HZ1 LYS B 6 16.980 7.893 -23.523 1.00 53.25 H new ATOM 0 HZ2 LYS B 6 16.254 8.476 -22.103 1.00 53.25 H new ATOM 0 HZ3 LYS B 6 17.499 7.326 -22.009 1.00 53.25 H new ATOM 360 N ARG B 7 13.249 6.182 -16.795 1.00 71.41 N ATOM 361 CA ARG B 7 13.153 6.176 -15.340 1.00 74.44 C ATOM 362 C ARG B 7 11.700 6.306 -14.891 1.00 42.52 C ATOM 363 O ARG B 7 11.094 5.342 -14.424 1.00 0.25 O ATOM 364 CB ARG B 7 13.985 7.314 -14.748 1.00 44.01 C ATOM 365 CG ARG B 7 15.277 7.580 -15.504 1.00 1.54 C ATOM 366 CD ARG B 7 16.091 6.308 -15.681 1.00 42.42 C ATOM 367 NE ARG B 7 17.494 6.502 -15.325 1.00 42.32 N ATOM 368 CZ ARG B 7 18.468 5.679 -15.699 1.00 13.31 C ATOM 369 NH1 ARG B 7 18.192 4.613 -16.436 1.00 71.53 N ATOM 370 NH2 ARG B 7 19.720 5.923 -15.335 1.00 43.13 N ATOM 0 H ARG B 7 13.241 7.112 -17.214 1.00 71.41 H new ATOM 0 HA ARG B 7 13.543 5.225 -14.979 1.00 74.44 H new ATOM 0 HB2 ARG B 7 13.385 8.224 -14.738 1.00 44.01 H new ATOM 0 HB3 ARG B 7 14.223 7.078 -13.711 1.00 44.01 H new ATOM 0 HG2 ARG B 7 15.047 8.005 -16.481 1.00 1.54 H new ATOM 0 HG3 ARG B 7 15.869 8.320 -14.966 1.00 1.54 H new ATOM 0 HD2 ARG B 7 15.666 5.517 -15.063 1.00 42.42 H new ATOM 0 HD3 ARG B 7 16.023 5.975 -16.717 1.00 42.42 H new ATOM 0 HE ARG B 7 17.740 7.314 -14.758 1.00 42.32 H new ATOM 0 HH11 ARG B 7 17.230 4.423 -16.717 1.00 71.53 H new ATOM 0 HH12 ARG B 7 18.941 3.983 -16.722 1.00 71.53 H new ATOM 0 HH21 ARG B 7 19.936 6.743 -14.768 1.00 43.13 H new ATOM 0 HH22 ARG B 7 20.467 5.291 -15.622 1.00 43.13 H new ATOM 384 N LYS B 8 11.148 7.506 -15.036 1.00 15.13 N ATOM 385 CA LYS B 8 9.766 7.765 -14.646 1.00 65.32 C ATOM 386 C LYS B 8 8.797 6.979 -15.524 1.00 43.41 C ATOM 387 O LYS B 8 8.103 7.551 -16.365 1.00 14.01 O ATOM 388 CB LYS B 8 9.460 9.261 -14.742 1.00 13.05 C ATOM 389 CG LYS B 8 9.758 9.857 -16.106 1.00 40.32 C ATOM 390 CD LYS B 8 11.164 10.431 -16.169 1.00 15.22 C ATOM 391 CE LYS B 8 11.196 11.742 -16.939 1.00 44.41 C ATOM 392 NZ LYS B 8 12.561 12.339 -16.960 1.00 54.14 N ATOM 0 H LYS B 8 11.636 8.315 -15.421 1.00 15.13 H new ATOM 0 HA LYS B 8 9.638 7.440 -13.613 1.00 65.32 H new ATOM 0 HB2 LYS B 8 8.408 9.424 -14.506 1.00 13.05 H new ATOM 0 HB3 LYS B 8 10.042 9.791 -13.988 1.00 13.05 H new ATOM 0 HG2 LYS B 8 9.642 9.090 -16.872 1.00 40.32 H new ATOM 0 HG3 LYS B 8 9.034 10.641 -16.328 1.00 40.32 H new ATOM 0 HD2 LYS B 8 11.538 10.592 -15.158 1.00 15.22 H new ATOM 0 HD3 LYS B 8 11.831 9.712 -16.645 1.00 15.22 H new ATOM 0 HE2 LYS B 8 10.858 11.571 -17.961 1.00 44.41 H new ATOM 0 HE3 LYS B 8 10.498 12.446 -16.486 1.00 44.41 H new ATOM 0 HZ1 LYS B 8 12.542 13.231 -17.494 1.00 54.14 H new ATOM 0 HZ2 LYS B 8 12.873 12.525 -15.986 1.00 54.14 H new ATOM 0 HZ3 LYS B 8 13.222 11.678 -17.415 1.00 54.14 H new ATOM 406 N CYS B 9 8.755 5.667 -15.323 1.00 34.33 N ATOM 407 CA CYS B 9 7.870 4.802 -16.095 1.00 0.52 C ATOM 408 C CYS B 9 6.587 5.537 -16.474 1.00 21.32 C ATOM 409 O CYS B 9 5.640 5.627 -15.692 1.00 50.03 O ATOM 410 CB CYS B 9 7.532 3.541 -15.298 1.00 22.21 C ATOM 411 SG CYS B 9 8.953 2.436 -15.018 1.00 21.32 S ATOM 0 H CYS B 9 9.324 5.178 -14.632 1.00 34.33 H new ATOM 0 HA CYS B 9 8.389 4.517 -17.010 1.00 0.52 H new ATOM 0 HB2 CYS B 9 7.117 3.834 -14.333 1.00 22.21 H new ATOM 0 HB3 CYS B 9 6.754 2.989 -15.825 1.00 22.21 H new ATOM 0 HG CYS B 9 9.757 2.975 -14.151 1.00 21.32 H new ATOM 416 N PRO B 10 6.554 6.074 -17.702 1.00 51.03 N ATOM 417 CA PRO B 10 5.393 6.809 -18.214 1.00 22.12 C ATOM 418 C PRO B 10 4.198 5.898 -18.474 1.00 25.45 C ATOM 419 O PRO B 10 3.098 6.142 -17.977 1.00 3.35 O ATOM 420 CB PRO B 10 5.903 7.409 -19.526 1.00 64.13 C ATOM 421 CG PRO B 10 7.007 6.503 -19.953 1.00 53.31 C ATOM 422 CD PRO B 10 7.647 6.005 -18.687 1.00 13.01 C ATOM 0 HA PRO B 10 5.034 7.551 -17.501 1.00 22.12 H new ATOM 0 HB2 PRO B 10 5.113 7.451 -20.276 1.00 64.13 H new ATOM 0 HB3 PRO B 10 6.261 8.429 -19.382 1.00 64.13 H new ATOM 0 HG2 PRO B 10 6.624 5.674 -20.549 1.00 53.31 H new ATOM 0 HG3 PRO B 10 7.730 7.034 -20.573 1.00 53.31 H new ATOM 0 HD2 PRO B 10 8.023 4.988 -18.800 1.00 13.01 H new ATOM 0 HD3 PRO B 10 8.493 6.626 -18.393 1.00 13.01 H new ATOM 430 N LEU B 11 4.421 4.846 -19.254 1.00 42.11 N ATOM 431 CA LEU B 11 3.362 3.897 -19.580 1.00 24.14 C ATOM 432 C LEU B 11 3.552 2.588 -18.820 1.00 11.03 C ATOM 433 O LEU B 11 2.718 2.209 -17.997 1.00 12.30 O ATOM 434 CB LEU B 11 3.338 3.627 -21.085 1.00 74.21 C ATOM 435 CG LEU B 11 3.027 4.829 -21.978 1.00 31.24 C ATOM 436 CD1 LEU B 11 4.306 5.565 -22.346 1.00 33.11 C ATOM 437 CD2 LEU B 11 2.285 4.385 -23.230 1.00 51.51 C ATOM 0 H LEU B 11 5.325 4.629 -19.672 1.00 42.11 H new ATOM 0 HA LEU B 11 2.410 4.335 -19.281 1.00 24.14 H new ATOM 0 HB2 LEU B 11 4.308 3.224 -21.377 1.00 74.21 H new ATOM 0 HB3 LEU B 11 2.598 2.852 -21.283 1.00 74.21 H new ATOM 0 HG LEU B 11 2.385 5.514 -21.424 1.00 31.24 H new ATOM 0 HD11 LEU B 11 4.065 6.417 -22.982 1.00 33.11 H new ATOM 0 HD12 LEU B 11 4.798 5.916 -21.439 1.00 33.11 H new ATOM 0 HD13 LEU B 11 4.973 4.890 -22.882 1.00 33.11 H new ATOM 0 HD21 LEU B 11 2.072 5.253 -23.854 1.00 51.51 H new ATOM 0 HD22 LEU B 11 2.902 3.680 -23.788 1.00 51.51 H new ATOM 0 HD23 LEU B 11 1.349 3.903 -22.947 1.00 51.51 H new ATOM 449 N PHE B 12 4.655 1.902 -19.099 1.00 61.12 N ATOM 450 CA PHE B 12 4.955 0.636 -18.441 1.00 63.31 C ATOM 451 C PHE B 12 5.256 0.850 -16.961 1.00 12.15 C ATOM 452 O PHE B 12 6.408 0.786 -16.534 1.00 41.52 O ATOM 453 CB PHE B 12 6.144 -0.047 -19.121 1.00 32.43 C ATOM 454 CG PHE B 12 7.472 0.541 -18.739 1.00 20.23 C ATOM 455 CD1 PHE B 12 7.661 1.913 -18.735 1.00 2.52 C ATOM 456 CD2 PHE B 12 8.531 -0.279 -18.383 1.00 41.40 C ATOM 457 CE1 PHE B 12 8.883 2.457 -18.385 1.00 14.25 C ATOM 458 CE2 PHE B 12 9.755 0.259 -18.031 1.00 52.44 C ATOM 459 CZ PHE B 12 9.930 1.629 -18.031 1.00 43.32 C ATOM 0 H PHE B 12 5.356 2.202 -19.777 1.00 61.12 H new ATOM 0 HA PHE B 12 4.078 -0.006 -18.526 1.00 63.31 H new ATOM 0 HB2 PHE B 12 6.138 -1.107 -18.866 1.00 32.43 H new ATOM 0 HB3 PHE B 12 6.023 0.022 -20.202 1.00 32.43 H new ATOM 0 HD1 PHE B 12 6.845 2.565 -19.008 1.00 2.52 H new ATOM 0 HD2 PHE B 12 8.399 -1.351 -18.381 1.00 41.40 H new ATOM 0 HE1 PHE B 12 9.019 3.528 -18.388 1.00 14.25 H new ATOM 0 HE2 PHE B 12 10.573 -0.391 -17.757 1.00 52.44 H new ATOM 0 HZ PHE B 12 10.884 2.052 -17.755 1.00 43.32 H new ATOM 469 N GLY B 13 4.209 1.105 -16.181 1.00 42.20 N ATOM 470 CA GLY B 13 4.381 1.326 -14.757 1.00 41.11 C ATOM 471 C GLY B 13 3.505 0.416 -13.919 1.00 52.23 C ATOM 472 O GLY B 13 3.798 -0.769 -13.762 1.00 60.24 O ATOM 0 H GLY B 13 3.245 1.162 -16.510 1.00 42.20 H new ATOM 0 HA2 GLY B 13 5.426 1.165 -14.491 1.00 41.11 H new ATOM 0 HA3 GLY B 13 4.149 2.365 -14.523 1.00 41.11 H new ATOM 476 N LYS B 14 2.426 0.971 -13.378 1.00 11.25 N ATOM 477 CA LYS B 14 1.503 0.203 -12.550 1.00 62.14 C ATOM 478 C LYS B 14 1.180 -1.140 -13.198 1.00 42.45 C ATOM 479 O LYS B 14 0.837 -2.103 -12.515 1.00 71.10 O ATOM 480 CB LYS B 14 0.213 0.993 -12.320 1.00 2.50 C ATOM 481 CG LYS B 14 0.421 2.285 -11.547 1.00 71.35 C ATOM 482 CD LYS B 14 0.060 3.500 -12.385 1.00 74.11 C ATOM 483 CE LYS B 14 0.680 4.769 -11.822 1.00 44.33 C ATOM 484 NZ LYS B 14 0.268 5.010 -10.412 1.00 13.40 N ATOM 0 H LYS B 14 2.169 1.951 -13.498 1.00 11.25 H new ATOM 0 HA LYS B 14 1.984 0.018 -11.590 1.00 62.14 H new ATOM 0 HB2 LYS B 14 -0.238 1.225 -13.285 1.00 2.50 H new ATOM 0 HB3 LYS B 14 -0.496 0.366 -11.779 1.00 2.50 H new ATOM 0 HG2 LYS B 14 -0.188 2.271 -10.643 1.00 71.35 H new ATOM 0 HG3 LYS B 14 1.461 2.357 -11.230 1.00 71.35 H new ATOM 0 HD2 LYS B 14 0.401 3.351 -13.410 1.00 74.11 H new ATOM 0 HD3 LYS B 14 -1.024 3.609 -12.422 1.00 74.11 H new ATOM 0 HE2 LYS B 14 1.766 4.697 -11.875 1.00 44.33 H new ATOM 0 HE3 LYS B 14 0.386 5.620 -12.437 1.00 44.33 H new ATOM 0 HZ1 LYS B 14 0.570 5.962 -10.120 1.00 13.40 H new ATOM 0 HZ2 LYS B 14 -0.766 4.936 -10.335 1.00 13.40 H new ATOM 0 HZ3 LYS B 14 0.713 4.301 -9.794 1.00 13.40 H new ATOM 498 N GLY B 15 1.294 -1.196 -14.522 1.00 42.51 N ATOM 499 CA GLY B 15 1.012 -2.425 -15.240 1.00 20.04 C ATOM 500 C GLY B 15 1.496 -3.654 -14.496 1.00 75.20 C ATOM 501 O GLY B 15 0.857 -4.705 -14.539 1.00 24.23 O ATOM 0 H GLY B 15 1.577 -0.412 -15.110 1.00 42.51 H new ATOM 0 HA2 GLY B 15 -0.062 -2.506 -15.409 1.00 20.04 H new ATOM 0 HA3 GLY B 15 1.487 -2.387 -16.220 1.00 20.04 H new ATOM 505 N GLY B 16 2.629 -3.523 -13.813 1.00 32.41 N ATOM 506 CA GLY B 16 3.179 -4.641 -13.068 1.00 42.31 C ATOM 507 C GLY B 16 2.270 -5.090 -11.942 1.00 22.55 C ATOM 508 O GLY B 16 2.019 -6.284 -11.777 1.00 24.25 O ATOM 0 H GLY B 16 3.176 -2.663 -13.762 1.00 32.41 H new ATOM 0 HA2 GLY B 16 3.351 -5.476 -13.747 1.00 42.31 H new ATOM 0 HA3 GLY B 16 4.148 -4.358 -12.658 1.00 42.31 H new