USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=5 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 -171:sc= -17.8! USER MOD Set 1.2: B 9 CYS SG : rot 64:sc= -32.6! 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+ 144:sc= -0.0408 (180deg=-0.329) USER MOD Single : B 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 8 LYS NZ :NH3+ 151:sc= -0.0769 (180deg=-1.71) USER MOD Single : B 14 LYS NZ :NH3+ -168:sc= -0.0595 (180deg=-0.296) USER MOD ----------------------------------------------------------------- ATOM 58 N TRP A 5 6.904 3.767 -5.457 1.00 71.34 N ATOM 59 CA TRP A 5 6.874 4.145 -6.866 1.00 33.22 C ATOM 60 C TRP A 5 7.429 5.551 -7.064 1.00 64.31 C ATOM 61 O TRP A 5 6.689 6.534 -7.021 1.00 63.30 O ATOM 62 CB TRP A 5 5.445 4.067 -7.405 1.00 54.14 C ATOM 63 CG TRP A 5 4.685 2.876 -6.905 1.00 72.23 C ATOM 64 CD1 TRP A 5 3.361 2.829 -6.572 1.00 24.13 C ATOM 65 CD2 TRP A 5 5.204 1.561 -6.681 1.00 22.33 C ATOM 66 NE1 TRP A 5 3.027 1.564 -6.153 1.00 73.42 N ATOM 67 CE2 TRP A 5 4.139 0.767 -6.212 1.00 23.23 C ATOM 68 CE3 TRP A 5 6.464 0.976 -6.832 1.00 63.11 C ATOM 69 CZ2 TRP A 5 4.299 -0.579 -5.893 1.00 30.14 C ATOM 70 CZ3 TRP A 5 6.621 -0.360 -6.515 1.00 2.12 C ATOM 71 CH2 TRP A 5 5.544 -1.126 -6.050 1.00 54.42 C ATOM 0 HA TRP A 5 7.502 3.446 -7.418 1.00 33.22 H new ATOM 0 HB2 TRP A 5 4.909 4.974 -7.126 1.00 54.14 H new ATOM 0 HB3 TRP A 5 5.476 4.038 -8.494 1.00 54.14 H new ATOM 0 HD1 TRP A 5 2.678 3.663 -6.630 1.00 24.13 H new ATOM 0 HE1 TRP A 5 2.100 1.267 -5.847 1.00 73.42 H new ATOM 0 HE3 TRP A 5 7.301 1.558 -7.190 1.00 63.11 H new ATOM 0 HZ2 TRP A 5 3.470 -1.171 -5.534 1.00 30.14 H new ATOM 0 HZ3 TRP A 5 7.591 -0.822 -6.628 1.00 2.12 H new ATOM 0 HH2 TRP A 5 5.699 -2.168 -5.811 1.00 54.42 H new ATOM 82 N LYS A 6 8.737 5.640 -7.282 1.00 1.13 N ATOM 83 CA LYS A 6 9.393 6.926 -7.488 1.00 53.03 C ATOM 84 C LYS A 6 9.896 7.056 -8.923 1.00 14.15 C ATOM 85 O LYS A 6 9.107 7.073 -9.868 1.00 32.14 O ATOM 86 CB LYS A 6 10.559 7.090 -6.511 1.00 13.21 C ATOM 87 CG LYS A 6 11.394 5.833 -6.344 1.00 32.44 C ATOM 88 CD LYS A 6 12.874 6.157 -6.233 1.00 22.14 C ATOM 89 CE LYS A 6 13.286 6.392 -4.788 1.00 3.25 C ATOM 90 NZ LYS A 6 14.284 7.491 -4.667 1.00 53.41 N ATOM 0 H LYS A 6 9.364 4.836 -7.321 1.00 1.13 H new ATOM 0 HA LYS A 6 8.661 7.713 -7.305 1.00 53.03 H new ATOM 0 HB2 LYS A 6 11.201 7.899 -6.858 1.00 13.21 H new ATOM 0 HB3 LYS A 6 10.168 7.388 -5.538 1.00 13.21 H new ATOM 0 HG2 LYS A 6 11.070 5.296 -5.452 1.00 32.44 H new ATOM 0 HG3 LYS A 6 11.229 5.170 -7.193 1.00 32.44 H new ATOM 0 HD2 LYS A 6 13.459 5.338 -6.651 1.00 22.14 H new ATOM 0 HD3 LYS A 6 13.099 7.044 -6.825 1.00 22.14 H new ATOM 0 HE2 LYS A 6 12.405 6.635 -4.194 1.00 3.25 H new ATOM 0 HE3 LYS A 6 13.705 5.474 -4.376 1.00 3.25 H new ATOM 0 HZ1 LYS A 6 14.539 7.620 -3.667 1.00 53.41 H new ATOM 0 HZ2 LYS A 6 15.135 7.248 -5.213 1.00 53.41 H new ATOM 0 HZ3 LYS A 6 13.875 8.373 -5.037 1.00 53.41 H new ATOM 104 N ARG A 7 11.212 7.146 -9.077 1.00 45.31 N ATOM 105 CA ARG A 7 11.820 7.274 -10.396 1.00 52.43 C ATOM 106 C ARG A 7 12.042 5.903 -11.028 1.00 52.31 C ATOM 107 O ARG A 7 11.235 5.441 -11.835 1.00 13.21 O ATOM 108 CB ARG A 7 13.150 8.024 -10.298 1.00 72.12 C ATOM 109 CG ARG A 7 13.008 9.454 -9.804 1.00 11.20 C ATOM 110 CD ARG A 7 12.005 10.235 -10.639 1.00 33.05 C ATOM 111 NE ARG A 7 10.667 10.209 -10.052 1.00 44.23 N ATOM 112 CZ ARG A 7 9.727 11.106 -10.327 1.00 41.41 C ATOM 113 NH1 ARG A 7 9.977 12.095 -11.175 1.00 73.41 N ATOM 114 NH2 ARG A 7 8.534 11.016 -9.754 1.00 20.24 N ATOM 0 H ARG A 7 11.878 7.133 -8.305 1.00 45.31 H new ATOM 0 HA ARG A 7 11.137 7.841 -11.029 1.00 52.43 H new ATOM 0 HB2 ARG A 7 13.815 7.481 -9.626 1.00 72.12 H new ATOM 0 HB3 ARG A 7 13.625 8.033 -11.279 1.00 72.12 H new ATOM 0 HG2 ARG A 7 12.690 9.450 -8.761 1.00 11.20 H new ATOM 0 HG3 ARG A 7 13.978 9.950 -9.840 1.00 11.20 H new ATOM 0 HD2 ARG A 7 12.339 11.268 -10.735 1.00 33.05 H new ATOM 0 HD3 ARG A 7 11.968 9.818 -11.645 1.00 33.05 H new ATOM 0 HE ARG A 7 10.443 9.461 -9.395 1.00 44.23 H new ATOM 0 HH11 ARG A 7 10.893 12.168 -11.618 1.00 73.41 H new ATOM 0 HH12 ARG A 7 9.253 12.782 -11.384 1.00 73.41 H new ATOM 0 HH21 ARG A 7 8.338 10.257 -9.101 1.00 20.24 H new ATOM 0 HH22 ARG A 7 7.813 11.706 -9.966 1.00 20.24 H new ATOM 128 N LYS A 8 13.142 5.257 -10.656 1.00 54.21 N ATOM 129 CA LYS A 8 13.471 3.939 -11.185 1.00 31.24 C ATOM 130 C LYS A 8 12.471 2.893 -10.701 1.00 2.44 C ATOM 131 O LYS A 8 12.744 2.147 -9.760 1.00 1.33 O ATOM 132 CB LYS A 8 14.887 3.538 -10.766 1.00 22.12 C ATOM 133 CG LYS A 8 15.942 3.850 -11.813 1.00 4.44 C ATOM 134 CD LYS A 8 16.351 5.314 -11.774 1.00 35.45 C ATOM 135 CE LYS A 8 17.771 5.510 -12.280 1.00 22.30 C ATOM 136 NZ LYS A 8 18.479 6.592 -11.541 1.00 70.14 N ATOM 0 H LYS A 8 13.821 5.625 -9.990 1.00 54.21 H new ATOM 0 HA LYS A 8 13.420 3.989 -12.273 1.00 31.24 H new ATOM 0 HB2 LYS A 8 15.143 4.053 -9.840 1.00 22.12 H new ATOM 0 HB3 LYS A 8 14.905 2.469 -10.552 1.00 22.12 H new ATOM 0 HG2 LYS A 8 16.817 3.222 -11.647 1.00 4.44 H new ATOM 0 HG3 LYS A 8 15.557 3.605 -12.803 1.00 4.44 H new ATOM 0 HD2 LYS A 8 15.663 5.901 -12.382 1.00 35.45 H new ATOM 0 HD3 LYS A 8 16.273 5.688 -10.753 1.00 35.45 H new ATOM 0 HE2 LYS A 8 18.325 4.577 -12.177 1.00 22.30 H new ATOM 0 HE3 LYS A 8 17.748 5.751 -13.343 1.00 22.30 H new ATOM 0 HZ1 LYS A 8 19.444 6.694 -11.916 1.00 70.14 H new ATOM 0 HZ2 LYS A 8 17.964 7.488 -11.660 1.00 70.14 H new ATOM 0 HZ3 LYS A 8 18.524 6.350 -10.530 1.00 70.14 H new ATOM 150 N CYS A 9 11.313 2.844 -11.350 1.00 60.51 N ATOM 151 CA CYS A 9 10.273 1.889 -10.987 1.00 74.01 C ATOM 152 C CYS A 9 10.878 0.535 -10.627 1.00 0.31 C ATOM 153 O CYS A 9 11.264 -0.250 -11.493 1.00 31.32 O ATOM 154 CB CYS A 9 9.278 1.725 -12.138 1.00 13.12 C ATOM 155 SG CYS A 9 10.039 1.776 -13.792 1.00 21.41 S ATOM 0 H CYS A 9 11.071 3.455 -12.130 1.00 60.51 H new ATOM 0 HA CYS A 9 9.748 2.276 -10.114 1.00 74.01 H new ATOM 0 HB2 CYS A 9 8.755 0.776 -12.020 1.00 13.12 H new ATOM 0 HB3 CYS A 9 8.528 2.513 -12.071 1.00 13.12 H new ATOM 0 HG CYS A 9 9.107 1.823 -14.697 1.00 21.41 H new ATOM 160 N PRO A 10 10.963 0.255 -9.318 1.00 65.10 N ATOM 161 CA PRO A 10 11.520 -1.004 -8.813 1.00 11.42 C ATOM 162 C PRO A 10 10.618 -2.197 -9.109 1.00 51.35 C ATOM 163 O PRO A 10 11.055 -3.187 -9.697 1.00 34.42 O ATOM 164 CB PRO A 10 11.616 -0.768 -7.303 1.00 61.33 C ATOM 165 CG PRO A 10 10.581 0.263 -7.014 1.00 35.10 C ATOM 166 CD PRO A 10 10.523 1.145 -8.231 1.00 20.24 C ATOM 0 HA PRO A 10 12.474 -1.246 -9.283 1.00 11.42 H new ATOM 0 HB2 PRO A 10 11.427 -1.686 -6.746 1.00 61.33 H new ATOM 0 HB3 PRO A 10 12.610 -0.422 -7.019 1.00 61.33 H new ATOM 0 HG2 PRO A 10 9.613 -0.199 -6.821 1.00 35.10 H new ATOM 0 HG3 PRO A 10 10.842 0.839 -6.126 1.00 35.10 H new ATOM 0 HD2 PRO A 10 9.516 1.524 -8.405 1.00 20.24 H new ATOM 0 HD3 PRO A 10 11.177 2.011 -8.131 1.00 20.24 H new ATOM 174 N LEU A 11 9.358 -2.096 -8.701 1.00 10.14 N ATOM 175 CA LEU A 11 8.393 -3.167 -8.923 1.00 63.33 C ATOM 176 C LEU A 11 7.517 -2.868 -10.135 1.00 50.24 C ATOM 177 O LEU A 11 7.581 -3.565 -11.148 1.00 75.11 O ATOM 178 CB LEU A 11 7.519 -3.359 -7.683 1.00 22.33 C ATOM 179 CG LEU A 11 6.802 -4.705 -7.569 1.00 12.12 C ATOM 180 CD1 LEU A 11 6.250 -4.898 -6.165 1.00 32.30 C ATOM 181 CD2 LEU A 11 5.688 -4.804 -8.600 1.00 74.24 C ATOM 0 H LEU A 11 8.980 -1.283 -8.214 1.00 10.14 H new ATOM 0 HA LEU A 11 8.946 -4.086 -9.115 1.00 63.33 H new ATOM 0 HB2 LEU A 11 8.143 -3.226 -6.799 1.00 22.33 H new ATOM 0 HB3 LEU A 11 6.769 -2.568 -7.665 1.00 22.33 H new ATOM 0 HG LEU A 11 7.524 -5.498 -7.766 1.00 12.12 H new ATOM 0 HD11 LEU A 11 5.743 -5.861 -6.102 1.00 32.30 H new ATOM 0 HD12 LEU A 11 7.068 -4.871 -5.445 1.00 32.30 H new ATOM 0 HD13 LEU A 11 5.542 -4.100 -5.939 1.00 32.30 H new ATOM 0 HD21 LEU A 11 5.189 -5.768 -8.505 1.00 74.24 H new ATOM 0 HD22 LEU A 11 4.967 -4.004 -8.434 1.00 74.24 H new ATOM 0 HD23 LEU A 11 6.109 -4.711 -9.601 1.00 74.24 H new ATOM 193 N PHE A 12 6.701 -1.825 -10.026 1.00 13.14 N ATOM 194 CA PHE A 12 5.812 -1.432 -11.113 1.00 42.20 C ATOM 195 C PHE A 12 6.611 -0.987 -12.334 1.00 43.24 C ATOM 196 O PHE A 12 6.741 0.207 -12.604 1.00 71.50 O ATOM 197 CB PHE A 12 4.883 -0.304 -10.659 1.00 3.04 C ATOM 198 CG PHE A 12 5.549 1.042 -10.622 1.00 15.25 C ATOM 199 CD1 PHE A 12 6.676 1.251 -9.843 1.00 52.35 C ATOM 200 CD2 PHE A 12 5.047 2.098 -11.365 1.00 51.21 C ATOM 201 CE1 PHE A 12 7.289 2.489 -9.807 1.00 42.30 C ATOM 202 CE2 PHE A 12 5.656 3.338 -11.333 1.00 4.41 C ATOM 203 CZ PHE A 12 6.780 3.534 -10.554 1.00 33.34 C ATOM 0 H PHE A 12 6.637 -1.236 -9.195 1.00 13.14 H new ATOM 0 HA PHE A 12 5.211 -2.299 -11.389 1.00 42.20 H new ATOM 0 HB2 PHE A 12 4.025 -0.258 -11.330 1.00 3.04 H new ATOM 0 HB3 PHE A 12 4.499 -0.538 -9.666 1.00 3.04 H new ATOM 0 HD1 PHE A 12 7.079 0.438 -9.258 1.00 52.35 H new ATOM 0 HD2 PHE A 12 4.169 1.950 -11.977 1.00 51.21 H new ATOM 0 HE1 PHE A 12 8.166 2.640 -9.195 1.00 42.30 H new ATOM 0 HE2 PHE A 12 5.254 4.153 -11.916 1.00 4.41 H new ATOM 0 HZ PHE A 12 7.260 4.501 -10.529 1.00 33.34 H new ATOM 213 N GLY A 13 7.146 -1.957 -13.070 1.00 41.21 N ATOM 214 CA GLY A 13 7.926 -1.646 -14.253 1.00 44.15 C ATOM 215 C GLY A 13 7.443 -2.395 -15.480 1.00 4.33 C ATOM 216 O GLY A 13 6.363 -2.118 -16.000 1.00 55.32 O ATOM 0 H GLY A 13 7.053 -2.952 -12.868 1.00 41.21 H new ATOM 0 HA2 GLY A 13 7.879 -0.574 -14.444 1.00 44.15 H new ATOM 0 HA3 GLY A 13 8.972 -1.892 -14.070 1.00 44.15 H new ATOM 220 N LYS A 14 8.246 -3.346 -15.945 1.00 3.24 N ATOM 221 CA LYS A 14 7.896 -4.137 -17.118 1.00 21.41 C ATOM 222 C LYS A 14 6.457 -4.635 -17.029 1.00 52.41 C ATOM 223 O LYS A 14 5.826 -4.923 -18.045 1.00 15.31 O ATOM 224 CB LYS A 14 8.850 -5.326 -17.260 1.00 34.02 C ATOM 225 CG LYS A 14 10.311 -4.925 -17.358 1.00 3.12 C ATOM 226 CD LYS A 14 10.551 -3.972 -18.517 1.00 5.24 C ATOM 227 CE LYS A 14 11.742 -4.406 -19.358 1.00 3.25 C ATOM 228 NZ LYS A 14 11.322 -4.915 -20.692 1.00 45.05 N ATOM 0 H LYS A 14 9.144 -3.588 -15.527 1.00 3.24 H new ATOM 0 HA LYS A 14 7.987 -3.498 -17.996 1.00 21.41 H new ATOM 0 HB2 LYS A 14 8.721 -5.989 -16.405 1.00 34.02 H new ATOM 0 HB3 LYS A 14 8.578 -5.895 -18.149 1.00 34.02 H new ATOM 0 HG2 LYS A 14 10.623 -4.452 -16.427 1.00 3.12 H new ATOM 0 HG3 LYS A 14 10.926 -5.816 -17.485 1.00 3.12 H new ATOM 0 HD2 LYS A 14 9.660 -3.927 -19.143 1.00 5.24 H new ATOM 0 HD3 LYS A 14 10.722 -2.966 -18.133 1.00 5.24 H new ATOM 0 HE2 LYS A 14 12.421 -3.563 -19.488 1.00 3.25 H new ATOM 0 HE3 LYS A 14 12.295 -5.183 -18.830 1.00 3.25 H new ATOM 0 HZ1 LYS A 14 12.162 -5.201 -21.235 1.00 45.05 H new ATOM 0 HZ2 LYS A 14 10.694 -5.735 -20.569 1.00 45.05 H new ATOM 0 HZ3 LYS A 14 10.816 -4.166 -21.206 1.00 45.05 H new ATOM 242 N GLY A 15 5.943 -4.731 -15.806 1.00 61.54 N ATOM 243 CA GLY A 15 4.581 -5.193 -15.608 1.00 44.43 C ATOM 244 C GLY A 15 3.624 -4.632 -16.641 1.00 35.13 C ATOM 245 O GLY A 15 2.647 -5.283 -17.009 1.00 53.23 O ATOM 0 H GLY A 15 6.445 -4.497 -14.949 1.00 61.54 H new ATOM 0 HA2 GLY A 15 4.560 -6.282 -15.651 1.00 44.43 H new ATOM 0 HA3 GLY A 15 4.244 -4.907 -14.612 1.00 44.43 H new ATOM 249 N GLY A 16 3.903 -3.419 -17.108 1.00 53.01 N ATOM 250 CA GLY A 16 3.048 -2.791 -18.098 1.00 52.33 C ATOM 251 C GLY A 16 3.385 -3.221 -19.512 1.00 42.31 C ATOM 252 O GLY A 16 2.514 -3.669 -20.257 1.00 25.25 O ATOM 0 H GLY A 16 4.706 -2.860 -16.818 1.00 53.01 H new ATOM 0 HA2 GLY A 16 2.008 -3.038 -17.885 1.00 52.33 H new ATOM 0 HA3 GLY A 16 3.141 -1.708 -18.019 1.00 52.33 H new ATOM 257 N VAL B 1 9.865 -3.167 -28.035 1.00 11.11 N ATOM 258 CA VAL B 1 9.664 -2.204 -26.958 1.00 71.53 C ATOM 259 C VAL B 1 8.699 -1.102 -27.380 1.00 31.03 C ATOM 260 O VAL B 1 8.668 -0.701 -28.543 1.00 24.03 O ATOM 261 CB VAL B 1 10.995 -1.566 -26.520 1.00 65.21 C ATOM 262 CG1 VAL B 1 11.676 -0.888 -27.699 1.00 40.31 C ATOM 263 CG2 VAL B 1 10.765 -0.579 -25.386 1.00 52.44 C ATOM 0 H1 VAL B 1 10.851 -3.496 -28.027 1.00 11.11 H new ATOM 0 H2 VAL B 1 9.228 -3.978 -27.899 1.00 11.11 H new ATOM 0 H3 VAL B 1 9.659 -2.714 -28.948 1.00 11.11 H new ATOM 0 HA VAL B 1 9.239 -2.753 -26.117 1.00 71.53 H new ATOM 0 HB VAL B 1 11.653 -2.355 -26.156 1.00 65.21 H new ATOM 0 HG11 VAL B 1 12.615 -0.443 -27.370 1.00 40.31 H new ATOM 0 HG12 VAL B 1 11.877 -1.625 -28.476 1.00 40.31 H new ATOM 0 HG13 VAL B 1 11.025 -0.109 -28.097 1.00 40.31 H new ATOM 0 HG21 VAL B 1 11.716 -0.138 -25.089 1.00 52.44 H new ATOM 0 HG22 VAL B 1 10.089 0.208 -25.720 1.00 52.44 H new ATOM 0 HG23 VAL B 1 10.325 -1.099 -24.535 1.00 52.44 H new ATOM 273 N ALA B 2 7.912 -0.616 -26.426 1.00 11.53 N ATOM 274 CA ALA B 2 6.947 0.443 -26.697 1.00 62.21 C ATOM 275 C ALA B 2 7.641 1.792 -26.850 1.00 50.12 C ATOM 276 O ALA B 2 7.672 2.365 -27.940 1.00 33.24 O ATOM 277 CB ALA B 2 5.906 0.505 -25.589 1.00 44.10 C ATOM 0 H ALA B 2 7.924 -0.939 -25.458 1.00 11.53 H new ATOM 0 HA ALA B 2 6.447 0.213 -27.638 1.00 62.21 H new ATOM 0 HB1 ALA B 2 5.192 1.300 -25.805 1.00 44.10 H new ATOM 0 HB2 ALA B 2 5.381 -0.448 -25.530 1.00 44.10 H new ATOM 0 HB3 ALA B 2 6.399 0.708 -24.638 1.00 44.10 H new ATOM 283 N ARG B 3 8.196 2.295 -25.752 1.00 60.23 N ATOM 284 CA ARG B 3 8.888 3.578 -25.765 1.00 12.12 C ATOM 285 C ARG B 3 10.345 3.414 -25.344 1.00 43.20 C ATOM 286 O ARG B 3 11.099 2.663 -25.961 1.00 24.02 O ATOM 287 CB ARG B 3 8.186 4.569 -24.835 1.00 14.23 C ATOM 288 CG ARG B 3 6.729 4.813 -25.192 1.00 75.43 C ATOM 289 CD ARG B 3 6.000 5.557 -24.084 1.00 72.52 C ATOM 290 NE ARG B 3 4.608 5.829 -24.432 1.00 34.15 N ATOM 291 CZ ARG B 3 4.233 6.796 -25.262 1.00 20.13 C ATOM 292 NH1 ARG B 3 5.142 7.578 -25.827 1.00 2.11 N ATOM 293 NH2 ARG B 3 2.947 6.982 -25.528 1.00 75.33 N ATOM 0 H ARG B 3 8.180 1.834 -24.842 1.00 60.23 H new ATOM 0 HA ARG B 3 8.863 3.966 -26.783 1.00 12.12 H new ATOM 0 HB2 ARG B 3 8.243 4.197 -23.812 1.00 14.23 H new ATOM 0 HB3 ARG B 3 8.721 5.518 -24.859 1.00 14.23 H new ATOM 0 HG2 ARG B 3 6.671 5.388 -26.116 1.00 75.43 H new ATOM 0 HG3 ARG B 3 6.234 3.860 -25.378 1.00 75.43 H new ATOM 0 HD2 ARG B 3 6.036 4.968 -23.167 1.00 72.52 H new ATOM 0 HD3 ARG B 3 6.513 6.497 -23.880 1.00 72.52 H new ATOM 0 HE ARG B 3 3.884 5.244 -24.015 1.00 34.15 H new ATOM 0 HH11 ARG B 3 6.132 7.438 -25.625 1.00 2.11 H new ATOM 0 HH12 ARG B 3 4.852 8.320 -26.464 1.00 2.11 H new ATOM 0 HH21 ARG B 3 2.245 6.382 -25.095 1.00 75.33 H new ATOM 0 HH22 ARG B 3 2.660 7.725 -26.165 1.00 75.33 H new ATOM 307 N GLY B 4 10.735 4.124 -24.289 1.00 71.31 N ATOM 308 CA GLY B 4 12.100 4.043 -23.804 1.00 44.44 C ATOM 309 C GLY B 4 12.172 3.800 -22.310 1.00 12.31 C ATOM 310 O GLY B 4 12.352 4.736 -21.530 1.00 70.33 O ATOM 0 H GLY B 4 10.130 4.754 -23.762 1.00 71.31 H new ATOM 0 HA2 GLY B 4 12.620 3.239 -24.325 1.00 44.44 H new ATOM 0 HA3 GLY B 4 12.623 4.969 -24.044 1.00 44.44 H new ATOM 314 N TRP B 5 12.029 2.542 -21.910 1.00 12.13 N ATOM 315 CA TRP B 5 12.076 2.179 -20.498 1.00 4.43 C ATOM 316 C TRP B 5 13.335 2.729 -19.837 1.00 4.45 C ATOM 317 O TRP B 5 14.413 2.144 -19.946 1.00 32.33 O ATOM 318 CB TRP B 5 12.024 0.659 -20.339 1.00 4.04 C ATOM 319 CG TRP B 5 11.017 0.002 -21.233 1.00 13.32 C ATOM 320 CD1 TRP B 5 11.133 -1.213 -21.845 1.00 11.01 C ATOM 321 CD2 TRP B 5 9.741 0.527 -21.616 1.00 71.44 C ATOM 322 NE1 TRP B 5 10.006 -1.476 -22.586 1.00 41.30 N ATOM 323 CE2 TRP B 5 9.137 -0.425 -22.462 1.00 13.43 C ATOM 324 CE3 TRP B 5 9.049 1.706 -21.327 1.00 22.34 C ATOM 325 CZ2 TRP B 5 7.876 -0.230 -23.019 1.00 73.10 C ATOM 326 CZ3 TRP B 5 7.798 1.897 -21.881 1.00 11.32 C ATOM 327 CH2 TRP B 5 7.221 0.933 -22.718 1.00 41.45 C ATOM 0 H TRP B 5 11.880 1.756 -22.543 1.00 12.13 H new ATOM 0 HA TRP B 5 11.208 2.618 -20.006 1.00 4.43 H new ATOM 0 HB2 TRP B 5 13.010 0.245 -20.549 1.00 4.04 H new ATOM 0 HB3 TRP B 5 11.791 0.417 -19.302 1.00 4.04 H new ATOM 0 HD1 TRP B 5 11.985 -1.871 -21.759 1.00 11.01 H new ATOM 0 HE1 TRP B 5 9.843 -2.318 -23.139 1.00 41.30 H new ATOM 0 HE3 TRP B 5 9.484 2.455 -20.682 1.00 22.34 H new ATOM 0 HZ2 TRP B 5 7.430 -0.971 -23.666 1.00 73.10 H new ATOM 0 HZ3 TRP B 5 7.255 2.805 -21.665 1.00 11.32 H new ATOM 0 HH2 TRP B 5 6.240 1.111 -23.134 1.00 41.45 H new ATOM 338 N LYS B 6 13.193 3.858 -19.150 1.00 41.00 N ATOM 339 CA LYS B 6 14.319 4.487 -18.469 1.00 54.12 C ATOM 340 C LYS B 6 14.053 4.603 -16.972 1.00 13.23 C ATOM 341 O LYS B 6 13.943 3.597 -16.271 1.00 62.44 O ATOM 342 CB LYS B 6 14.588 5.873 -19.059 1.00 40.21 C ATOM 343 CG LYS B 6 15.023 5.841 -20.514 1.00 5.01 C ATOM 344 CD LYS B 6 14.308 6.902 -21.334 1.00 23.23 C ATOM 345 CE LYS B 6 14.996 8.254 -21.217 1.00 72.44 C ATOM 346 NZ LYS B 6 14.059 9.314 -20.754 1.00 0.32 N ATOM 0 H LYS B 6 12.309 4.356 -19.050 1.00 41.00 H new ATOM 0 HA LYS B 6 15.198 3.859 -18.616 1.00 54.12 H new ATOM 0 HB2 LYS B 6 13.685 6.477 -18.972 1.00 40.21 H new ATOM 0 HB3 LYS B 6 15.360 6.366 -18.469 1.00 40.21 H new ATOM 0 HG2 LYS B 6 16.100 5.997 -20.576 1.00 5.01 H new ATOM 0 HG3 LYS B 6 14.819 4.856 -20.934 1.00 5.01 H new ATOM 0 HD2 LYS B 6 14.279 6.597 -22.380 1.00 23.23 H new ATOM 0 HD3 LYS B 6 13.275 6.988 -20.998 1.00 23.23 H new ATOM 0 HE2 LYS B 6 15.831 8.178 -20.520 1.00 72.44 H new ATOM 0 HE3 LYS B 6 15.413 8.535 -22.184 1.00 72.44 H new ATOM 0 HZ1 LYS B 6 14.565 10.220 -20.687 1.00 0.32 H new ATOM 0 HZ2 LYS B 6 13.275 9.405 -21.432 1.00 0.32 H new ATOM 0 HZ3 LYS B 6 13.681 9.059 -19.819 1.00 0.32 H new ATOM 360 N ARG B 7 13.949 5.837 -16.488 1.00 33.43 N ATOM 361 CA ARG B 7 13.695 6.083 -15.073 1.00 41.44 C ATOM 362 C ARG B 7 12.198 6.185 -14.799 1.00 75.01 C ATOM 363 O ARG B 7 11.570 5.224 -14.352 1.00 4.51 O ATOM 364 CB ARG B 7 14.395 7.367 -14.624 1.00 50.54 C ATOM 365 CG ARG B 7 14.658 8.346 -15.758 1.00 21.24 C ATOM 366 CD ARG B 7 14.940 9.745 -15.232 1.00 33.43 C ATOM 367 NE ARG B 7 16.371 10.024 -15.160 1.00 3.42 N ATOM 368 CZ ARG B 7 17.139 10.210 -16.228 1.00 75.52 C ATOM 369 NH1 ARG B 7 16.614 10.145 -17.444 1.00 41.32 N ATOM 370 NH2 ARG B 7 18.433 10.460 -16.081 1.00 43.14 N ATOM 0 H ARG B 7 14.037 6.681 -17.054 1.00 33.43 H new ATOM 0 HA ARG B 7 14.094 5.242 -14.506 1.00 41.44 H new ATOM 0 HB2 ARG B 7 13.784 7.858 -13.866 1.00 50.54 H new ATOM 0 HB3 ARG B 7 15.343 7.108 -14.152 1.00 50.54 H new ATOM 0 HG2 ARG B 7 15.506 8.001 -16.349 1.00 21.24 H new ATOM 0 HG3 ARG B 7 13.795 8.373 -16.424 1.00 21.24 H new ATOM 0 HD2 ARG B 7 14.460 10.479 -15.879 1.00 33.43 H new ATOM 0 HD3 ARG B 7 14.499 9.856 -14.241 1.00 33.43 H new ATOM 0 HE ARG B 7 16.805 10.079 -14.239 1.00 3.42 H new ATOM 0 HH11 ARG B 7 15.619 9.952 -17.560 1.00 41.32 H new ATOM 0 HH12 ARG B 7 17.205 10.288 -18.263 1.00 41.32 H new ATOM 0 HH21 ARG B 7 18.840 10.510 -15.147 1.00 43.14 H new ATOM 0 HH22 ARG B 7 19.021 10.603 -16.902 1.00 43.14 H new ATOM 384 N LYS B 8 11.630 7.355 -15.070 1.00 11.53 N ATOM 385 CA LYS B 8 10.206 7.584 -14.853 1.00 42.15 C ATOM 386 C LYS B 8 9.367 6.673 -15.744 1.00 44.44 C ATOM 387 O LYS B 8 8.856 7.100 -16.780 1.00 43.41 O ATOM 388 CB LYS B 8 9.856 9.048 -15.129 1.00 41.12 C ATOM 389 CG LYS B 8 10.348 10.004 -14.056 1.00 62.30 C ATOM 390 CD LYS B 8 11.842 10.256 -14.176 1.00 72.03 C ATOM 391 CE LYS B 8 12.209 11.659 -13.717 1.00 31.44 C ATOM 392 NZ LYS B 8 13.035 12.375 -14.727 1.00 42.04 N ATOM 0 H LYS B 8 12.134 8.160 -15.441 1.00 11.53 H new ATOM 0 HA LYS B 8 9.981 7.353 -13.812 1.00 42.15 H new ATOM 0 HB2 LYS B 8 10.284 9.340 -16.088 1.00 41.12 H new ATOM 0 HB3 LYS B 8 8.774 9.143 -15.220 1.00 41.12 H new ATOM 0 HG2 LYS B 8 9.811 10.949 -14.136 1.00 62.30 H new ATOM 0 HG3 LYS B 8 10.125 9.593 -13.071 1.00 62.30 H new ATOM 0 HD2 LYS B 8 12.385 9.523 -13.579 1.00 72.03 H new ATOM 0 HD3 LYS B 8 12.153 10.118 -15.211 1.00 72.03 H new ATOM 0 HE2 LYS B 8 11.299 12.227 -13.523 1.00 31.44 H new ATOM 0 HE3 LYS B 8 12.756 11.602 -12.776 1.00 31.44 H new ATOM 0 HZ1 LYS B 8 12.864 13.398 -14.653 1.00 42.04 H new ATOM 0 HZ2 LYS B 8 14.042 12.178 -14.555 1.00 42.04 H new ATOM 0 HZ3 LYS B 8 12.777 12.049 -15.680 1.00 42.04 H new ATOM 406 N CYS B 9 9.228 5.417 -15.334 1.00 43.14 N ATOM 407 CA CYS B 9 8.451 4.446 -16.094 1.00 73.23 C ATOM 408 C CYS B 9 7.219 5.100 -16.714 1.00 45.33 C ATOM 409 O CYS B 9 6.196 5.299 -16.060 1.00 55.02 O ATOM 410 CB CYS B 9 8.025 3.285 -15.193 1.00 65.34 C ATOM 411 SG CYS B 9 9.413 2.294 -14.552 1.00 5.40 S ATOM 0 H CYS B 9 9.644 5.048 -14.479 1.00 43.14 H new ATOM 0 HA CYS B 9 9.081 4.063 -16.897 1.00 73.23 H new ATOM 0 HB2 CYS B 9 7.457 3.682 -14.352 1.00 65.34 H new ATOM 0 HB3 CYS B 9 7.354 2.633 -15.752 1.00 65.34 H new ATOM 0 HG CYS B 9 10.155 3.034 -13.782 1.00 5.40 H new ATOM 416 N PRO B 10 7.320 5.443 -18.007 1.00 53.41 N ATOM 417 CA PRO B 10 6.224 6.080 -18.744 1.00 60.45 C ATOM 418 C PRO B 10 5.058 5.127 -18.986 1.00 42.04 C ATOM 419 O PRO B 10 3.911 5.438 -18.663 1.00 2.35 O ATOM 420 CB PRO B 10 6.874 6.477 -20.072 1.00 51.40 C ATOM 421 CG PRO B 10 8.011 5.529 -20.237 1.00 32.25 C ATOM 422 CD PRO B 10 8.510 5.236 -18.849 1.00 1.33 C ATOM 0 HA PRO B 10 5.797 6.919 -18.195 1.00 60.45 H new ATOM 0 HB2 PRO B 10 6.168 6.395 -20.898 1.00 51.40 H new ATOM 0 HB3 PRO B 10 7.220 7.510 -20.050 1.00 51.40 H new ATOM 0 HG2 PRO B 10 7.688 4.616 -20.737 1.00 32.25 H new ATOM 0 HG3 PRO B 10 8.798 5.967 -20.851 1.00 32.25 H new ATOM 0 HD2 PRO B 10 8.889 4.218 -18.765 1.00 1.33 H new ATOM 0 HD3 PRO B 10 9.324 5.903 -18.565 1.00 1.33 H new ATOM 430 N LEU B 11 5.358 3.965 -19.557 1.00 1.41 N ATOM 431 CA LEU B 11 4.334 2.966 -19.842 1.00 2.11 C ATOM 432 C LEU B 11 4.440 1.788 -18.879 1.00 0.13 C ATOM 433 O LEU B 11 3.527 1.530 -18.095 1.00 34.33 O ATOM 434 CB LEU B 11 4.462 2.473 -21.284 1.00 42.33 C ATOM 435 CG LEU B 11 3.251 1.730 -21.850 1.00 3.14 C ATOM 436 CD1 LEU B 11 3.286 1.731 -23.370 1.00 3.20 C ATOM 437 CD2 LEU B 11 3.203 0.306 -21.316 1.00 63.45 C ATOM 0 H LEU B 11 6.302 3.692 -19.831 1.00 1.41 H new ATOM 0 HA LEU B 11 3.358 3.434 -19.709 1.00 2.11 H new ATOM 0 HB2 LEU B 11 4.668 3.332 -21.923 1.00 42.33 H new ATOM 0 HB3 LEU B 11 5.328 1.815 -21.346 1.00 42.33 H new ATOM 0 HG LEU B 11 2.348 2.248 -21.529 1.00 3.14 H new ATOM 0 HD11 LEU B 11 2.416 1.198 -23.754 1.00 3.20 H new ATOM 0 HD12 LEU B 11 3.272 2.758 -23.734 1.00 3.20 H new ATOM 0 HD13 LEU B 11 4.195 1.237 -23.713 1.00 3.20 H new ATOM 0 HD21 LEU B 11 2.335 -0.208 -21.729 1.00 63.45 H new ATOM 0 HD22 LEU B 11 4.111 -0.223 -21.607 1.00 63.45 H new ATOM 0 HD23 LEU B 11 3.129 0.327 -20.229 1.00 63.45 H new ATOM 449 N PHE B 12 5.561 1.078 -18.942 1.00 24.13 N ATOM 450 CA PHE B 12 5.788 -0.072 -18.074 1.00 73.33 C ATOM 451 C PHE B 12 5.919 0.363 -16.618 1.00 20.44 C ATOM 452 O PHE B 12 7.017 0.394 -16.064 1.00 44.44 O ATOM 453 CB PHE B 12 7.046 -0.826 -18.509 1.00 4.12 C ATOM 454 CG PHE B 12 8.322 -0.163 -18.074 1.00 41.21 C ATOM 455 CD1 PHE B 12 8.526 1.190 -18.296 1.00 71.31 C ATOM 456 CD2 PHE B 12 9.317 -0.892 -17.443 1.00 42.31 C ATOM 457 CE1 PHE B 12 9.699 1.802 -17.898 1.00 21.03 C ATOM 458 CE2 PHE B 12 10.492 -0.285 -17.042 1.00 45.40 C ATOM 459 CZ PHE B 12 10.683 1.064 -17.269 1.00 1.31 C ATOM 0 H PHE B 12 6.327 1.278 -19.585 1.00 24.13 H new ATOM 0 HA PHE B 12 4.928 -0.736 -18.160 1.00 73.33 H new ATOM 0 HB2 PHE B 12 7.014 -1.836 -18.102 1.00 4.12 H new ATOM 0 HB3 PHE B 12 7.046 -0.920 -19.595 1.00 4.12 H new ATOM 0 HD1 PHE B 12 7.759 1.772 -18.786 1.00 71.31 H new ATOM 0 HD2 PHE B 12 9.173 -1.947 -17.262 1.00 42.31 H new ATOM 0 HE1 PHE B 12 9.847 2.857 -18.078 1.00 21.03 H new ATOM 0 HE2 PHE B 12 11.260 -0.865 -16.552 1.00 45.40 H new ATOM 0 HZ PHE B 12 11.600 1.541 -16.955 1.00 1.31 H new ATOM 469 N GLY B 13 4.789 0.698 -16.002 1.00 21.21 N ATOM 470 CA GLY B 13 4.799 1.127 -14.616 1.00 11.23 C ATOM 471 C GLY B 13 3.841 0.328 -13.754 1.00 41.15 C ATOM 472 O GLY B 13 4.106 -0.829 -13.427 1.00 73.04 O ATOM 0 H GLY B 13 3.867 0.680 -16.438 1.00 21.21 H new ATOM 0 HA2 GLY B 13 5.809 1.031 -14.217 1.00 11.23 H new ATOM 0 HA3 GLY B 13 4.535 2.183 -14.564 1.00 11.23 H new ATOM 476 N LYS B 14 2.725 0.946 -13.384 1.00 12.11 N ATOM 477 CA LYS B 14 1.723 0.286 -12.555 1.00 5.14 C ATOM 478 C LYS B 14 1.435 -1.122 -13.066 1.00 44.32 C ATOM 479 O LYS B 14 1.009 -1.993 -12.309 1.00 44.31 O ATOM 480 CB LYS B 14 0.431 1.106 -12.530 1.00 62.40 C ATOM 481 CG LYS B 14 0.633 2.546 -12.094 1.00 11.44 C ATOM 482 CD LYS B 14 1.268 2.628 -10.716 1.00 31.14 C ATOM 483 CE LYS B 14 1.411 4.070 -10.252 1.00 70.43 C ATOM 484 NZ LYS B 14 2.157 4.898 -11.240 1.00 11.14 N ATOM 0 H LYS B 14 2.491 1.904 -13.645 1.00 12.11 H new ATOM 0 HA LYS B 14 2.118 0.211 -11.542 1.00 5.14 H new ATOM 0 HB2 LYS B 14 -0.015 1.096 -13.524 1.00 62.40 H new ATOM 0 HB3 LYS B 14 -0.280 0.628 -11.856 1.00 62.40 H new ATOM 0 HG2 LYS B 14 1.265 3.061 -12.818 1.00 11.44 H new ATOM 0 HG3 LYS B 14 -0.327 3.062 -12.084 1.00 11.44 H new ATOM 0 HD2 LYS B 14 0.661 2.073 -10.001 1.00 31.14 H new ATOM 0 HD3 LYS B 14 2.249 2.153 -10.737 1.00 31.14 H new ATOM 0 HE2 LYS B 14 0.422 4.500 -10.091 1.00 70.43 H new ATOM 0 HE3 LYS B 14 1.929 4.094 -9.293 1.00 70.43 H new ATOM 0 HZ1 LYS B 14 2.411 5.809 -10.808 1.00 11.14 H new ATOM 0 HZ2 LYS B 14 3.022 4.398 -11.529 1.00 11.14 H new ATOM 0 HZ3 LYS B 14 1.559 5.065 -12.074 1.00 11.14 H new ATOM 498 N GLY B 15 1.672 -1.338 -14.357 1.00 4.23 N ATOM 499 CA GLY B 15 1.434 -2.642 -14.946 1.00 71.24 C ATOM 500 C GLY B 15 1.839 -3.777 -14.027 1.00 64.10 C ATOM 501 O GLY B 15 1.224 -4.842 -14.036 1.00 21.44 O ATOM 0 H GLY B 15 2.024 -0.633 -15.004 1.00 4.23 H new ATOM 0 HA2 GLY B 15 0.377 -2.738 -15.192 1.00 71.24 H new ATOM 0 HA3 GLY B 15 1.988 -2.721 -15.881 1.00 71.24 H new ATOM 505 N GLY B 16 2.880 -3.549 -13.232 1.00 23.54 N ATOM 506 CA GLY B 16 3.351 -4.571 -12.315 1.00 33.23 C ATOM 507 C GLY B 16 2.342 -4.883 -11.227 1.00 73.33 C ATOM 508 O GLY B 16 2.713 -5.275 -10.121 1.00 12.00 O ATOM 0 H GLY B 16 3.406 -2.675 -13.206 1.00 23.54 H new ATOM 0 HA2 GLY B 16 3.573 -5.481 -12.873 1.00 33.23 H new ATOM 0 HA3 GLY B 16 4.284 -4.242 -11.858 1.00 33.23 H new