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 -176:sc= -17.8! USER MOD Set 1.2: B 9 CYS SG : rot 65:sc= -32.9! USER MOD Single : A 6 LYS NZ :NH3+ 152:sc= -0.109 (180deg=-0.574) 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+ -164:sc= -0.0142 (180deg=-0.304) USER MOD Single : B 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 8 LYS NZ :NH3+ -164:sc=-0.00305 (180deg=-0.0687) USER MOD Single : B 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 58 N TRP A 5 7.460 2.878 -5.597 1.00 72.54 N ATOM 59 CA TRP A 5 7.377 3.398 -6.958 1.00 24.44 C ATOM 60 C TRP A 5 8.014 4.780 -7.051 1.00 63.34 C ATOM 61 O TRP A 5 7.380 5.789 -6.745 1.00 55.21 O ATOM 62 CB TRP A 5 5.919 3.463 -7.413 1.00 73.32 C ATOM 63 CG TRP A 5 5.123 2.251 -7.033 1.00 61.43 C ATOM 64 CD1 TRP A 5 3.817 2.219 -6.634 1.00 5.41 C ATOM 65 CD2 TRP A 5 5.583 0.895 -7.015 1.00 72.13 C ATOM 66 NE1 TRP A 5 3.438 0.926 -6.369 1.00 32.33 N ATOM 67 CE2 TRP A 5 4.502 0.094 -6.596 1.00 4.21 C ATOM 68 CE3 TRP A 5 6.801 0.279 -7.315 1.00 10.04 C ATOM 69 CZ2 TRP A 5 4.607 -1.288 -6.468 1.00 75.40 C ATOM 70 CZ3 TRP A 5 6.903 -1.093 -7.187 1.00 32.11 C ATOM 71 CH2 TRP A 5 5.811 -1.865 -6.768 1.00 11.25 C ATOM 0 HA TRP A 5 7.924 2.721 -7.614 1.00 24.44 H new ATOM 0 HB2 TRP A 5 5.450 4.347 -6.981 1.00 73.32 H new ATOM 0 HB3 TRP A 5 5.889 3.584 -8.496 1.00 73.32 H new ATOM 0 HD1 TRP A 5 3.177 3.084 -6.541 1.00 5.41 H new ATOM 0 HE1 TRP A 5 2.513 0.633 -6.054 1.00 32.33 H new ATOM 0 HE3 TRP A 5 7.648 0.865 -7.641 1.00 10.04 H new ATOM 0 HZ2 TRP A 5 3.767 -1.884 -6.143 1.00 75.40 H new ATOM 0 HZ3 TRP A 5 7.840 -1.579 -7.414 1.00 32.11 H new ATOM 0 HH2 TRP A 5 5.922 -2.936 -6.680 1.00 11.25 H new ATOM 82 N LYS A 6 9.272 4.819 -7.477 1.00 24.01 N ATOM 83 CA LYS A 6 9.996 6.078 -7.613 1.00 33.32 C ATOM 84 C LYS A 6 10.336 6.354 -9.074 1.00 2.53 C ATOM 85 O LYS A 6 9.447 6.459 -9.919 1.00 22.40 O ATOM 86 CB LYS A 6 11.277 6.046 -6.777 1.00 0.34 C ATOM 87 CG LYS A 6 11.031 5.823 -5.295 1.00 13.35 C ATOM 88 CD LYS A 6 12.110 4.951 -4.675 1.00 0.52 C ATOM 89 CE LYS A 6 12.844 5.681 -3.560 1.00 71.00 C ATOM 90 NZ LYS A 6 11.914 6.139 -2.491 1.00 11.20 N ATOM 0 H LYS A 6 9.812 3.993 -7.734 1.00 24.01 H new ATOM 0 HA LYS A 6 9.353 6.880 -7.250 1.00 33.32 H new ATOM 0 HB2 LYS A 6 11.926 5.255 -7.152 1.00 0.34 H new ATOM 0 HB3 LYS A 6 11.812 6.987 -6.910 1.00 0.34 H new ATOM 0 HG2 LYS A 6 11.000 6.784 -4.782 1.00 13.35 H new ATOM 0 HG3 LYS A 6 10.057 5.354 -5.154 1.00 13.35 H new ATOM 0 HD2 LYS A 6 11.661 4.040 -4.281 1.00 0.52 H new ATOM 0 HD3 LYS A 6 12.821 4.649 -5.444 1.00 0.52 H new ATOM 0 HE2 LYS A 6 13.597 5.022 -3.128 1.00 71.00 H new ATOM 0 HE3 LYS A 6 13.372 6.540 -3.974 1.00 71.00 H new ATOM 0 HZ1 LYS A 6 12.423 6.188 -1.585 1.00 11.20 H new ATOM 0 HZ2 LYS A 6 11.545 7.081 -2.732 1.00 11.20 H new ATOM 0 HZ3 LYS A 6 11.123 5.468 -2.408 1.00 11.20 H new ATOM 104 N ARG A 7 11.628 6.471 -9.364 1.00 11.23 N ATOM 105 CA ARG A 7 12.085 6.735 -10.723 1.00 1.54 C ATOM 106 C ARG A 7 12.228 5.436 -11.510 1.00 44.53 C ATOM 107 O ARG A 7 11.347 5.068 -12.287 1.00 42.13 O ATOM 108 CB ARG A 7 13.421 7.480 -10.698 1.00 64.32 C ATOM 109 CG ARG A 7 13.312 8.912 -10.202 1.00 53.33 C ATOM 110 CD ARG A 7 14.044 9.103 -8.883 1.00 61.32 C ATOM 111 NE ARG A 7 15.489 8.951 -9.032 1.00 71.34 N ATOM 112 CZ ARG A 7 16.348 9.071 -8.027 1.00 3.33 C ATOM 113 NH1 ARG A 7 15.910 9.344 -6.805 1.00 64.42 N ATOM 114 NH2 ARG A 7 17.649 8.919 -8.242 1.00 33.12 N ATOM 0 H ARG A 7 12.376 6.387 -8.676 1.00 11.23 H new ATOM 0 HA ARG A 7 11.339 7.358 -11.217 1.00 1.54 H new ATOM 0 HB2 ARG A 7 14.118 6.936 -10.061 1.00 64.32 H new ATOM 0 HB3 ARG A 7 13.844 7.484 -11.703 1.00 64.32 H new ATOM 0 HG2 ARG A 7 13.725 9.589 -10.950 1.00 53.33 H new ATOM 0 HG3 ARG A 7 12.262 9.176 -10.078 1.00 53.33 H new ATOM 0 HD2 ARG A 7 13.823 10.094 -8.486 1.00 61.32 H new ATOM 0 HD3 ARG A 7 13.676 8.379 -8.156 1.00 61.32 H new ATOM 0 HE ARG A 7 15.858 8.741 -9.959 1.00 71.34 H new ATOM 0 HH11 ARG A 7 14.911 9.462 -6.636 1.00 64.42 H new ATOM 0 HH12 ARG A 7 16.572 9.436 -6.035 1.00 64.42 H new ATOM 0 HH21 ARG A 7 17.990 8.710 -9.180 1.00 33.12 H new ATOM 0 HH22 ARG A 7 18.308 9.011 -7.469 1.00 33.12 H new ATOM 128 N LYS A 8 13.345 4.746 -11.305 1.00 11.13 N ATOM 129 CA LYS A 8 13.605 3.488 -11.994 1.00 31.20 C ATOM 130 C LYS A 8 12.610 2.415 -11.563 1.00 14.43 C ATOM 131 O LYS A 8 12.961 1.483 -10.839 1.00 14.44 O ATOM 132 CB LYS A 8 15.033 3.015 -11.714 1.00 43.13 C ATOM 133 CG LYS A 8 15.359 2.904 -10.235 1.00 15.12 C ATOM 134 CD LYS A 8 15.977 4.186 -9.702 1.00 74.11 C ATOM 135 CE LYS A 8 17.117 3.896 -8.738 1.00 41.13 C ATOM 136 NZ LYS A 8 18.439 3.908 -9.424 1.00 30.41 N ATOM 0 H LYS A 8 14.085 5.037 -10.667 1.00 11.13 H new ATOM 0 HA LYS A 8 13.488 3.659 -13.064 1.00 31.20 H new ATOM 0 HB2 LYS A 8 15.183 2.043 -12.184 1.00 43.13 H new ATOM 0 HB3 LYS A 8 15.734 3.707 -12.181 1.00 43.13 H new ATOM 0 HG2 LYS A 8 14.450 2.678 -9.677 1.00 15.12 H new ATOM 0 HG3 LYS A 8 16.046 2.074 -10.074 1.00 15.12 H new ATOM 0 HD2 LYS A 8 16.346 4.786 -10.534 1.00 74.11 H new ATOM 0 HD3 LYS A 8 15.213 4.777 -9.197 1.00 74.11 H new ATOM 0 HE2 LYS A 8 17.115 4.638 -7.940 1.00 41.13 H new ATOM 0 HE3 LYS A 8 16.959 2.924 -8.270 1.00 41.13 H new ATOM 0 HZ1 LYS A 8 19.190 3.706 -8.734 1.00 30.41 H new ATOM 0 HZ2 LYS A 8 18.450 3.183 -10.169 1.00 30.41 H new ATOM 0 HZ3 LYS A 8 18.601 4.843 -9.849 1.00 30.41 H new ATOM 150 N CYS A 9 11.367 2.553 -12.013 1.00 70.51 N ATOM 151 CA CYS A 9 10.321 1.595 -11.675 1.00 54.30 C ATOM 152 C CYS A 9 10.888 0.182 -11.574 1.00 10.31 C ATOM 153 O CYS A 9 11.128 -0.490 -12.577 1.00 24.22 O ATOM 154 CB CYS A 9 9.206 1.635 -12.722 1.00 50.43 C ATOM 155 SG CYS A 9 9.792 1.940 -14.420 1.00 53.02 S ATOM 0 H CYS A 9 11.060 3.319 -12.612 1.00 70.51 H new ATOM 0 HA CYS A 9 9.910 1.872 -10.704 1.00 54.30 H new ATOM 0 HB2 CYS A 9 8.667 0.688 -12.700 1.00 50.43 H new ATOM 0 HB3 CYS A 9 8.494 2.414 -12.449 1.00 50.43 H new ATOM 0 HG CYS A 9 8.772 2.048 -15.218 1.00 53.02 H new ATOM 160 N PRO A 10 11.107 -0.280 -10.334 1.00 43.20 N ATOM 161 CA PRO A 10 11.648 -1.617 -10.072 1.00 11.14 C ATOM 162 C PRO A 10 10.654 -2.721 -10.413 1.00 74.40 C ATOM 163 O PRO A 10 10.978 -3.659 -11.143 1.00 21.22 O ATOM 164 CB PRO A 10 11.929 -1.597 -8.567 1.00 41.21 C ATOM 165 CG PRO A 10 10.992 -0.576 -8.020 1.00 73.31 C ATOM 166 CD PRO A 10 10.844 0.467 -9.093 1.00 12.23 C ATOM 0 HA PRO A 10 12.527 -1.828 -10.681 1.00 11.14 H new ATOM 0 HB2 PRO A 10 11.754 -2.575 -8.119 1.00 41.21 H new ATOM 0 HB3 PRO A 10 12.966 -1.333 -8.361 1.00 41.21 H new ATOM 0 HG2 PRO A 10 10.028 -1.022 -7.774 1.00 73.31 H new ATOM 0 HG3 PRO A 10 11.384 -0.139 -7.102 1.00 73.31 H new ATOM 0 HD2 PRO A 10 9.846 0.906 -9.092 1.00 12.23 H new ATOM 0 HD3 PRO A 10 11.552 1.285 -8.959 1.00 12.23 H new ATOM 174 N LEU A 11 9.442 -2.605 -9.882 1.00 14.21 N ATOM 175 CA LEU A 11 8.399 -3.594 -10.131 1.00 53.00 C ATOM 176 C LEU A 11 7.434 -3.108 -11.208 1.00 33.41 C ATOM 177 O LEU A 11 7.353 -3.688 -12.291 1.00 72.20 O ATOM 178 CB LEU A 11 7.633 -3.893 -8.841 1.00 11.40 C ATOM 179 CG LEU A 11 6.845 -5.203 -8.816 1.00 24.11 C ATOM 180 CD1 LEU A 11 5.643 -5.121 -9.744 1.00 21.24 C ATOM 181 CD2 LEU A 11 7.741 -6.371 -9.202 1.00 41.05 C ATOM 0 H LEU A 11 9.157 -1.836 -9.276 1.00 14.21 H new ATOM 0 HA LEU A 11 8.877 -4.509 -10.483 1.00 53.00 H new ATOM 0 HB2 LEU A 11 8.344 -3.904 -8.015 1.00 11.40 H new ATOM 0 HB3 LEU A 11 6.940 -3.072 -8.655 1.00 11.40 H new ATOM 0 HG LEU A 11 6.483 -5.368 -7.801 1.00 24.11 H new ATOM 0 HD11 LEU A 11 5.094 -6.062 -9.713 1.00 21.24 H new ATOM 0 HD12 LEU A 11 4.990 -4.310 -9.423 1.00 21.24 H new ATOM 0 HD13 LEU A 11 5.982 -4.932 -10.763 1.00 21.24 H new ATOM 0 HD21 LEU A 11 7.164 -7.295 -9.179 1.00 41.05 H new ATOM 0 HD22 LEU A 11 8.133 -6.213 -10.207 1.00 41.05 H new ATOM 0 HD23 LEU A 11 8.569 -6.443 -8.497 1.00 41.05 H new ATOM 193 N PHE A 12 6.705 -2.040 -10.904 1.00 11.44 N ATOM 194 CA PHE A 12 5.746 -1.475 -11.846 1.00 0.41 C ATOM 195 C PHE A 12 6.458 -0.898 -13.066 1.00 51.31 C ATOM 196 O PHE A 12 6.584 0.318 -13.208 1.00 24.25 O ATOM 197 CB PHE A 12 4.912 -0.387 -11.167 1.00 14.25 C ATOM 198 CG PHE A 12 5.649 0.909 -10.986 1.00 10.20 C ATOM 199 CD1 PHE A 12 6.834 0.953 -10.270 1.00 45.00 C ATOM 200 CD2 PHE A 12 5.157 2.083 -11.533 1.00 0.44 C ATOM 201 CE1 PHE A 12 7.514 2.144 -10.102 1.00 4.42 C ATOM 202 CE2 PHE A 12 5.833 3.278 -11.368 1.00 31.10 C ATOM 203 CZ PHE A 12 7.014 3.308 -10.652 1.00 53.04 C ATOM 0 H PHE A 12 6.760 -1.548 -10.012 1.00 11.44 H new ATOM 0 HA PHE A 12 5.085 -2.276 -12.177 1.00 0.41 H new ATOM 0 HB2 PHE A 12 4.015 -0.206 -11.759 1.00 14.25 H new ATOM 0 HB3 PHE A 12 4.583 -0.748 -10.192 1.00 14.25 H new ATOM 0 HD1 PHE A 12 7.231 0.046 -9.838 1.00 45.00 H new ATOM 0 HD2 PHE A 12 4.235 2.065 -12.095 1.00 0.44 H new ATOM 0 HE1 PHE A 12 8.436 2.165 -9.541 1.00 4.42 H new ATOM 0 HE2 PHE A 12 5.438 4.187 -11.798 1.00 31.10 H new ATOM 0 HZ PHE A 12 7.545 4.239 -10.523 1.00 53.04 H new ATOM 213 N GLY A 13 6.922 -1.780 -13.946 1.00 31.54 N ATOM 214 CA GLY A 13 7.616 -1.341 -15.142 1.00 31.10 C ATOM 215 C GLY A 13 7.007 -1.911 -16.408 1.00 24.33 C ATOM 216 O GLY A 13 5.902 -1.535 -16.799 1.00 22.33 O ATOM 0 H GLY A 13 6.829 -2.791 -13.852 1.00 31.54 H new ATOM 0 HA2 GLY A 13 7.596 -0.252 -15.191 1.00 31.10 H new ATOM 0 HA3 GLY A 13 8.663 -1.638 -15.080 1.00 31.10 H new ATOM 220 N LYS A 14 7.730 -2.821 -17.052 1.00 65.01 N ATOM 221 CA LYS A 14 7.257 -3.445 -18.282 1.00 13.12 C ATOM 222 C LYS A 14 5.819 -3.932 -18.126 1.00 45.43 C ATOM 223 O LYS A 14 5.103 -4.105 -19.111 1.00 14.11 O ATOM 224 CB LYS A 14 8.164 -4.616 -18.666 1.00 40.45 C ATOM 225 CG LYS A 14 9.556 -4.189 -19.101 1.00 32.54 C ATOM 226 CD LYS A 14 10.631 -5.018 -18.418 1.00 20.12 C ATOM 227 CE LYS A 14 12.025 -4.567 -18.825 1.00 42.24 C ATOM 228 NZ LYS A 14 12.897 -4.324 -17.643 1.00 42.50 N ATOM 0 H LYS A 14 8.647 -3.143 -16.742 1.00 65.01 H new ATOM 0 HA LYS A 14 7.286 -2.697 -19.074 1.00 13.12 H new ATOM 0 HB2 LYS A 14 8.250 -5.293 -17.816 1.00 40.45 H new ATOM 0 HB3 LYS A 14 7.696 -5.178 -19.474 1.00 40.45 H new ATOM 0 HG2 LYS A 14 9.648 -4.291 -20.182 1.00 32.54 H new ATOM 0 HG3 LYS A 14 9.704 -3.135 -18.867 1.00 32.54 H new ATOM 0 HD2 LYS A 14 10.522 -4.937 -17.336 1.00 20.12 H new ATOM 0 HD3 LYS A 14 10.498 -6.069 -18.673 1.00 20.12 H new ATOM 0 HE2 LYS A 14 12.480 -5.325 -19.462 1.00 42.24 H new ATOM 0 HE3 LYS A 14 11.953 -3.654 -19.417 1.00 42.24 H new ATOM 0 HZ1 LYS A 14 13.838 -4.018 -17.963 1.00 42.50 H new ATOM 0 HZ2 LYS A 14 12.476 -3.583 -17.048 1.00 42.50 H new ATOM 0 HZ3 LYS A 14 12.987 -5.201 -17.092 1.00 42.50 H new ATOM 242 N GLY A 15 5.404 -4.149 -16.882 1.00 22.11 N ATOM 243 CA GLY A 15 4.054 -4.612 -16.621 1.00 31.32 C ATOM 244 C GLY A 15 3.027 -3.934 -17.506 1.00 0.14 C ATOM 245 O GLY A 15 2.008 -4.529 -17.855 1.00 4.11 O ATOM 0 H GLY A 15 5.979 -4.012 -16.050 1.00 22.11 H new ATOM 0 HA2 GLY A 15 4.007 -5.690 -16.775 1.00 31.32 H new ATOM 0 HA3 GLY A 15 3.806 -4.428 -15.576 1.00 31.32 H new ATOM 249 N GLY A 16 3.294 -2.683 -17.868 1.00 43.13 N ATOM 250 CA GLY A 16 2.375 -1.943 -18.713 1.00 61.01 C ATOM 251 C GLY A 16 2.244 -2.548 -20.097 1.00 24.02 C ATOM 252 O GLY A 16 3.199 -3.114 -20.627 1.00 45.44 O ATOM 0 H GLY A 16 4.130 -2.169 -17.591 1.00 43.13 H new ATOM 0 HA2 GLY A 16 1.394 -1.913 -18.239 1.00 61.01 H new ATOM 0 HA3 GLY A 16 2.718 -0.912 -18.802 1.00 61.01 H new ATOM 257 N VAL B 1 8.880 -2.093 -28.381 1.00 2.50 N ATOM 258 CA VAL B 1 8.765 -1.101 -27.318 1.00 23.41 C ATOM 259 C VAL B 1 7.844 0.041 -27.729 1.00 53.31 C ATOM 260 O VAL B 1 7.829 0.454 -28.888 1.00 60.13 O ATOM 261 CB VAL B 1 10.142 -0.524 -26.937 1.00 72.53 C ATOM 262 CG1 VAL B 1 9.985 0.630 -25.960 1.00 2.51 C ATOM 263 CG2 VAL B 1 11.031 -1.611 -26.353 1.00 24.31 C ATOM 0 H1 VAL B 1 9.278 -2.972 -27.994 1.00 2.50 H new ATOM 0 H2 VAL B 1 7.939 -2.285 -28.780 1.00 2.50 H new ATOM 0 H3 VAL B 1 9.505 -1.730 -29.129 1.00 2.50 H new ATOM 0 HA VAL B 1 8.341 -1.612 -26.453 1.00 23.41 H new ATOM 0 HB VAL B 1 10.619 -0.142 -27.839 1.00 72.53 H new ATOM 0 HG11 VAL B 1 10.968 1.025 -25.702 1.00 2.51 H new ATOM 0 HG12 VAL B 1 9.387 1.417 -26.419 1.00 2.51 H new ATOM 0 HG13 VAL B 1 9.488 0.277 -25.057 1.00 2.51 H new ATOM 0 HG21 VAL B 1 12.000 -1.186 -26.089 1.00 24.31 H new ATOM 0 HG22 VAL B 1 10.561 -2.025 -25.461 1.00 24.31 H new ATOM 0 HG23 VAL B 1 11.170 -2.402 -27.090 1.00 24.31 H new ATOM 273 N ALA B 2 7.076 0.549 -26.771 1.00 34.14 N ATOM 274 CA ALA B 2 6.152 1.646 -27.032 1.00 44.12 C ATOM 275 C ALA B 2 6.905 2.945 -27.300 1.00 62.13 C ATOM 276 O ALA B 2 6.910 3.450 -28.423 1.00 62.00 O ATOM 277 CB ALA B 2 5.195 1.820 -25.863 1.00 10.54 C ATOM 0 H ALA B 2 7.075 0.218 -25.806 1.00 34.14 H new ATOM 0 HA ALA B 2 5.576 1.399 -27.924 1.00 44.12 H new ATOM 0 HB1 ALA B 2 4.511 2.643 -26.072 1.00 10.54 H new ATOM 0 HB2 ALA B 2 4.625 0.902 -25.719 1.00 10.54 H new ATOM 0 HB3 ALA B 2 5.762 2.040 -24.958 1.00 10.54 H new ATOM 283 N ARG B 3 7.539 3.481 -26.263 1.00 24.23 N ATOM 284 CA ARG B 3 8.294 4.722 -26.386 1.00 52.24 C ATOM 285 C ARG B 3 9.758 4.508 -26.015 1.00 63.32 C ATOM 286 O ARG B 3 10.476 3.763 -26.682 1.00 52.40 O ATOM 287 CB ARG B 3 7.684 5.806 -25.495 1.00 20.50 C ATOM 288 CG ARG B 3 6.371 6.361 -26.023 1.00 23.13 C ATOM 289 CD ARG B 3 5.211 5.422 -25.730 1.00 3.13 C ATOM 290 NE ARG B 3 4.597 4.913 -26.953 1.00 15.42 N ATOM 291 CZ ARG B 3 3.909 5.671 -27.800 1.00 12.22 C ATOM 292 NH1 ARG B 3 3.749 6.965 -27.558 1.00 24.02 N ATOM 293 NH2 ARG B 3 3.379 5.135 -28.892 1.00 22.01 N ATOM 0 H ARG B 3 7.545 3.075 -25.327 1.00 24.23 H new ATOM 0 HA ARG B 3 8.245 5.045 -27.426 1.00 52.24 H new ATOM 0 HB2 ARG B 3 7.521 5.396 -24.498 1.00 20.50 H new ATOM 0 HB3 ARG B 3 8.398 6.623 -25.390 1.00 20.50 H new ATOM 0 HG2 ARG B 3 6.177 7.333 -25.570 1.00 23.13 H new ATOM 0 HG3 ARG B 3 6.449 6.521 -27.098 1.00 23.13 H new ATOM 0 HD2 ARG B 3 5.565 4.586 -25.127 1.00 3.13 H new ATOM 0 HD3 ARG B 3 4.460 5.946 -25.139 1.00 3.13 H new ATOM 0 HE ARG B 3 4.702 3.922 -27.169 1.00 15.42 H new ATOM 0 HH11 ARG B 3 4.155 7.381 -26.720 1.00 24.02 H new ATOM 0 HH12 ARG B 3 3.220 7.544 -28.210 1.00 24.02 H new ATOM 0 HH21 ARG B 3 3.500 4.140 -29.082 1.00 22.01 H new ATOM 0 HH22 ARG B 3 2.851 5.718 -29.542 1.00 22.01 H new ATOM 307 N GLY B 4 10.195 5.166 -24.946 1.00 2.41 N ATOM 308 CA GLY B 4 11.572 5.035 -24.505 1.00 15.20 C ATOM 309 C GLY B 4 11.682 4.791 -23.013 1.00 14.41 C ATOM 310 O GLY B 4 11.861 5.729 -22.236 1.00 1.02 O ATOM 0 H GLY B 4 9.620 5.788 -24.377 1.00 2.41 H new ATOM 0 HA2 GLY B 4 12.045 4.212 -25.041 1.00 15.20 H new ATOM 0 HA3 GLY B 4 12.121 5.941 -24.763 1.00 15.20 H new ATOM 314 N TRP B 5 11.572 3.530 -22.612 1.00 2.11 N ATOM 315 CA TRP B 5 11.659 3.166 -21.202 1.00 51.40 C ATOM 316 C TRP B 5 12.973 3.647 -20.596 1.00 33.03 C ATOM 317 O TRP B 5 14.015 3.013 -20.764 1.00 34.01 O ATOM 318 CB TRP B 5 11.530 1.651 -21.036 1.00 44.32 C ATOM 319 CG TRP B 5 10.435 1.054 -21.867 1.00 23.42 C ATOM 320 CD1 TRP B 5 10.468 -0.140 -22.530 1.00 12.03 C ATOM 321 CD2 TRP B 5 9.147 1.623 -22.124 1.00 70.20 C ATOM 322 NE1 TRP B 5 9.277 -0.347 -23.184 1.00 22.03 N ATOM 323 CE2 TRP B 5 8.450 0.719 -22.950 1.00 12.31 C ATOM 324 CE3 TRP B 5 8.514 2.806 -21.736 1.00 13.35 C ATOM 325 CZ2 TRP B 5 7.153 0.965 -23.393 1.00 41.23 C ATOM 326 CZ3 TRP B 5 7.227 3.049 -22.177 1.00 32.03 C ATOM 327 CH2 TRP B 5 6.557 2.132 -22.998 1.00 23.22 C ATOM 0 H TRP B 5 11.422 2.742 -23.243 1.00 2.11 H new ATOM 0 HA TRP B 5 10.838 3.653 -20.675 1.00 51.40 H new ATOM 0 HB2 TRP B 5 12.477 1.181 -21.303 1.00 44.32 H new ATOM 0 HB3 TRP B 5 11.346 1.422 -19.986 1.00 44.32 H new ATOM 0 HD1 TRP B 5 11.306 -0.821 -22.539 1.00 12.03 H new ATOM 0 HE1 TRP B 5 9.047 -1.163 -23.752 1.00 22.03 H new ATOM 0 HE3 TRP B 5 9.021 3.518 -21.102 1.00 13.35 H new ATOM 0 HZ2 TRP B 5 6.635 0.260 -24.026 1.00 41.23 H new ATOM 0 HZ3 TRP B 5 6.729 3.961 -21.884 1.00 32.03 H new ATOM 0 HH2 TRP B 5 5.551 2.350 -23.325 1.00 23.22 H new ATOM 338 N LYS B 6 12.917 4.771 -19.889 1.00 41.03 N ATOM 339 CA LYS B 6 14.102 5.337 -19.256 1.00 24.41 C ATOM 340 C LYS B 6 14.024 5.204 -17.738 1.00 61.14 C ATOM 341 O LYS B 6 14.214 4.118 -17.190 1.00 73.03 O ATOM 342 CB LYS B 6 14.259 6.809 -19.642 1.00 50.04 C ATOM 343 CG LYS B 6 12.938 7.546 -19.779 1.00 72.34 C ATOM 344 CD LYS B 6 13.060 8.996 -19.342 1.00 32.31 C ATOM 345 CE LYS B 6 13.191 9.929 -20.536 1.00 24.13 C ATOM 346 NZ LYS B 6 14.613 10.122 -20.935 1.00 70.52 N ATOM 0 H LYS B 6 12.063 5.308 -19.740 1.00 41.03 H new ATOM 0 HA LYS B 6 14.971 4.781 -19.608 1.00 24.41 H new ATOM 0 HB2 LYS B 6 14.869 7.310 -18.890 1.00 50.04 H new ATOM 0 HB3 LYS B 6 14.801 6.873 -20.586 1.00 50.04 H new ATOM 0 HG2 LYS B 6 12.603 7.504 -20.815 1.00 72.34 H new ATOM 0 HG3 LYS B 6 12.178 7.047 -19.178 1.00 72.34 H new ATOM 0 HD2 LYS B 6 12.185 9.275 -18.755 1.00 32.31 H new ATOM 0 HD3 LYS B 6 13.928 9.110 -18.693 1.00 32.31 H new ATOM 0 HE2 LYS B 6 12.629 9.523 -21.377 1.00 24.13 H new ATOM 0 HE3 LYS B 6 12.748 10.895 -20.293 1.00 24.13 H new ATOM 0 HZ1 LYS B 6 14.660 10.764 -21.752 1.00 70.52 H new ATOM 0 HZ2 LYS B 6 15.144 10.533 -20.141 1.00 70.52 H new ATOM 0 HZ3 LYS B 6 15.029 9.204 -21.192 1.00 70.52 H new ATOM 360 N ARG B 7 13.742 6.315 -17.066 1.00 24.14 N ATOM 361 CA ARG B 7 13.639 6.322 -15.611 1.00 73.14 C ATOM 362 C ARG B 7 12.182 6.426 -15.171 1.00 14.43 C ATOM 363 O ARG B 7 11.559 5.429 -14.805 1.00 0.34 O ATOM 364 CB ARG B 7 14.444 7.484 -15.027 1.00 30.10 C ATOM 365 CG ARG B 7 14.661 8.627 -16.005 1.00 1.01 C ATOM 366 CD ARG B 7 15.048 9.910 -15.285 1.00 64.45 C ATOM 367 NE ARG B 7 16.231 10.532 -15.875 1.00 31.04 N ATOM 368 CZ ARG B 7 16.767 11.662 -15.427 1.00 21.34 C ATOM 369 NH1 ARG B 7 16.229 12.289 -14.390 1.00 4.12 N ATOM 370 NH2 ARG B 7 17.844 12.166 -16.016 1.00 31.22 N ATOM 0 H ARG B 7 13.581 7.221 -17.505 1.00 24.14 H new ATOM 0 HA ARG B 7 14.048 5.383 -15.238 1.00 73.14 H new ATOM 0 HB2 ARG B 7 13.929 7.865 -14.145 1.00 30.10 H new ATOM 0 HB3 ARG B 7 15.413 7.113 -14.695 1.00 30.10 H new ATOM 0 HG2 ARG B 7 15.443 8.357 -16.715 1.00 1.01 H new ATOM 0 HG3 ARG B 7 13.751 8.792 -16.581 1.00 1.01 H new ATOM 0 HD2 ARG B 7 14.214 10.611 -15.320 1.00 64.45 H new ATOM 0 HD3 ARG B 7 15.238 9.693 -14.234 1.00 64.45 H new ATOM 0 HE ARG B 7 16.669 10.074 -16.674 1.00 31.04 H new ATOM 0 HH11 ARG B 7 15.402 11.904 -13.934 1.00 4.12 H new ATOM 0 HH12 ARG B 7 16.642 13.156 -14.048 1.00 4.12 H new ATOM 0 HH21 ARG B 7 18.261 11.686 -16.813 1.00 31.22 H new ATOM 0 HH22 ARG B 7 18.255 13.034 -15.671 1.00 31.22 H new ATOM 384 N LYS B 8 11.643 7.641 -15.208 1.00 63.41 N ATOM 385 CA LYS B 8 10.260 7.877 -14.814 1.00 14.12 C ATOM 386 C LYS B 8 9.299 7.100 -15.708 1.00 54.20 C ATOM 387 O LYS B 8 8.708 7.657 -16.634 1.00 2.31 O ATOM 388 CB LYS B 8 9.938 9.372 -14.878 1.00 74.24 C ATOM 389 CG LYS B 8 10.380 10.143 -13.647 1.00 11.10 C ATOM 390 CD LYS B 8 11.892 10.285 -13.591 1.00 33.20 C ATOM 391 CE LYS B 8 12.304 11.638 -13.031 1.00 63.35 C ATOM 392 NZ LYS B 8 12.057 12.739 -14.003 1.00 62.43 N ATOM 0 H LYS B 8 12.144 8.477 -15.507 1.00 63.41 H new ATOM 0 HA LYS B 8 10.136 7.528 -13.789 1.00 14.12 H new ATOM 0 HB2 LYS B 8 10.419 9.801 -15.757 1.00 74.24 H new ATOM 0 HB3 LYS B 8 8.863 9.498 -15.009 1.00 74.24 H new ATOM 0 HG2 LYS B 8 9.921 11.132 -13.651 1.00 11.10 H new ATOM 0 HG3 LYS B 8 10.028 9.632 -12.751 1.00 11.10 H new ATOM 0 HD2 LYS B 8 12.310 9.491 -12.972 1.00 33.20 H new ATOM 0 HD3 LYS B 8 12.307 10.162 -14.591 1.00 33.20 H new ATOM 0 HE2 LYS B 8 11.752 11.834 -12.112 1.00 63.35 H new ATOM 0 HE3 LYS B 8 13.362 11.616 -12.769 1.00 63.35 H new ATOM 0 HZ1 LYS B 8 12.585 13.586 -13.710 1.00 62.43 H new ATOM 0 HZ2 LYS B 8 12.372 12.444 -14.949 1.00 62.43 H new ATOM 0 HZ3 LYS B 8 11.041 12.957 -14.029 1.00 62.43 H new ATOM 406 N CYS B 9 9.145 5.811 -15.425 1.00 2.04 N ATOM 407 CA CYS B 9 8.255 4.957 -16.202 1.00 42.30 C ATOM 408 C CYS B 9 7.034 5.738 -16.681 1.00 65.53 C ATOM 409 O CYS B 9 6.058 5.919 -15.954 1.00 0.42 O ATOM 410 CB CYS B 9 7.810 3.755 -15.367 1.00 61.24 C ATOM 411 SG CYS B 9 9.147 2.576 -14.990 1.00 12.11 S ATOM 0 H CYS B 9 9.626 5.334 -14.662 1.00 2.04 H new ATOM 0 HA CYS B 9 8.803 4.601 -17.075 1.00 42.30 H new ATOM 0 HB2 CYS B 9 7.382 4.115 -14.431 1.00 61.24 H new ATOM 0 HB3 CYS B 9 7.017 3.230 -15.899 1.00 61.24 H new ATOM 0 HG CYS B 9 10.033 3.152 -14.233 1.00 12.11 H new ATOM 416 N PRO B 10 7.089 6.210 -17.935 1.00 63.15 N ATOM 417 CA PRO B 10 5.997 6.977 -18.541 1.00 12.32 C ATOM 418 C PRO B 10 4.767 6.118 -18.814 1.00 11.32 C ATOM 419 O PRO B 10 3.655 6.461 -18.408 1.00 63.23 O ATOM 420 CB PRO B 10 6.601 7.479 -19.855 1.00 22.23 C ATOM 421 CG PRO B 10 7.671 6.495 -20.180 1.00 23.55 C ATOM 422 CD PRO B 10 8.222 6.031 -18.859 1.00 71.24 C ATOM 0 HA PRO B 10 5.647 7.774 -17.885 1.00 12.32 H new ATOM 0 HB2 PRO B 10 5.851 7.523 -20.644 1.00 22.23 H new ATOM 0 HB3 PRO B 10 7.008 8.484 -19.745 1.00 22.23 H new ATOM 0 HG2 PRO B 10 7.271 5.658 -20.752 1.00 23.55 H new ATOM 0 HG3 PRO B 10 8.451 6.953 -20.789 1.00 23.55 H new ATOM 0 HD2 PRO B 10 8.545 4.991 -18.902 1.00 71.24 H new ATOM 0 HD3 PRO B 10 9.086 6.621 -18.554 1.00 71.24 H new ATOM 430 N LEU B 11 4.972 5.001 -19.503 1.00 4.24 N ATOM 431 CA LEU B 11 3.879 4.092 -19.829 1.00 64.14 C ATOM 432 C LEU B 11 3.993 2.796 -19.034 1.00 22.52 C ATOM 433 O LEU B 11 3.100 2.449 -18.261 1.00 31.14 O ATOM 434 CB LEU B 11 3.876 3.785 -21.328 1.00 51.21 C ATOM 435 CG LEU B 11 3.634 4.976 -22.256 1.00 71.03 C ATOM 436 CD1 LEU B 11 4.947 5.665 -22.595 1.00 20.45 C ATOM 437 CD2 LEU B 11 2.923 4.528 -23.525 1.00 35.44 C ATOM 0 H LEU B 11 5.885 4.703 -19.847 1.00 4.24 H new ATOM 0 HA LEU B 11 2.941 4.579 -19.561 1.00 64.14 H new ATOM 0 HB2 LEU B 11 4.834 3.336 -21.589 1.00 51.21 H new ATOM 0 HB3 LEU B 11 3.109 3.036 -21.524 1.00 51.21 H new ATOM 0 HG LEU B 11 2.995 5.691 -21.738 1.00 71.03 H new ATOM 0 HD11 LEU B 11 4.754 6.510 -23.256 1.00 20.45 H new ATOM 0 HD12 LEU B 11 5.418 6.021 -21.679 1.00 20.45 H new ATOM 0 HD13 LEU B 11 5.611 4.958 -23.093 1.00 20.45 H new ATOM 0 HD21 LEU B 11 2.759 5.389 -24.173 1.00 35.44 H new ATOM 0 HD22 LEU B 11 3.537 3.793 -24.046 1.00 35.44 H new ATOM 0 HD23 LEU B 11 1.963 4.081 -23.266 1.00 35.44 H new ATOM 449 N PHE B 12 5.099 2.084 -19.227 1.00 33.21 N ATOM 450 CA PHE B 12 5.330 0.826 -18.526 1.00 63.04 C ATOM 451 C PHE B 12 5.575 1.068 -17.040 1.00 13.31 C ATOM 452 O PHE B 12 6.706 0.984 -16.564 1.00 11.43 O ATOM 453 CB PHE B 12 6.524 0.090 -19.138 1.00 22.33 C ATOM 454 CG PHE B 12 7.853 0.632 -18.695 1.00 23.50 C ATOM 455 CD1 PHE B 12 8.120 1.990 -18.762 1.00 34.44 C ATOM 456 CD2 PHE B 12 8.836 -0.217 -18.213 1.00 25.43 C ATOM 457 CE1 PHE B 12 9.341 2.492 -18.355 1.00 25.43 C ATOM 458 CE2 PHE B 12 10.060 0.279 -17.804 1.00 71.10 C ATOM 459 CZ PHE B 12 10.313 1.635 -17.876 1.00 62.22 C ATOM 0 H PHE B 12 5.849 2.357 -19.863 1.00 33.21 H new ATOM 0 HA PHE B 12 4.437 0.210 -18.633 1.00 63.04 H new ATOM 0 HB2 PHE B 12 6.465 -0.966 -18.873 1.00 22.33 H new ATOM 0 HB3 PHE B 12 6.460 0.150 -20.224 1.00 22.33 H new ATOM 0 HD1 PHE B 12 7.364 2.664 -19.137 1.00 34.44 H new ATOM 0 HD2 PHE B 12 8.644 -1.278 -18.156 1.00 25.43 H new ATOM 0 HE1 PHE B 12 9.535 3.553 -18.411 1.00 25.43 H new ATOM 0 HE2 PHE B 12 10.818 -0.393 -17.429 1.00 71.10 H new ATOM 0 HZ PHE B 12 11.269 2.025 -17.558 1.00 62.22 H new ATOM 469 N GLY B 13 4.504 1.370 -16.312 1.00 11.34 N ATOM 470 CA GLY B 13 4.622 1.621 -14.887 1.00 43.21 C ATOM 471 C GLY B 13 3.696 0.747 -14.065 1.00 62.34 C ATOM 472 O GLY B 13 3.921 -0.456 -13.932 1.00 63.54 O ATOM 0 H GLY B 13 3.557 1.445 -16.683 1.00 11.34 H new ATOM 0 HA2 GLY B 13 5.652 1.448 -14.575 1.00 43.21 H new ATOM 0 HA3 GLY B 13 4.400 2.669 -14.686 1.00 43.21 H new ATOM 476 N LYS B 14 2.651 1.352 -13.511 1.00 24.33 N ATOM 477 CA LYS B 14 1.687 0.621 -12.697 1.00 10.33 C ATOM 478 C LYS B 14 1.334 -0.716 -13.340 1.00 24.12 C ATOM 479 O LYS B 14 0.999 -1.678 -12.650 1.00 72.14 O ATOM 480 CB LYS B 14 0.419 1.455 -12.501 1.00 13.22 C ATOM 481 CG LYS B 14 0.673 2.807 -11.857 1.00 1.02 C ATOM 482 CD LYS B 14 -0.017 3.926 -12.618 1.00 53.22 C ATOM 483 CE LYS B 14 0.951 4.655 -13.537 1.00 61.24 C ATOM 484 NZ LYS B 14 0.544 6.069 -13.762 1.00 42.55 N ATOM 0 H LYS B 14 2.450 2.347 -13.611 1.00 24.33 H new ATOM 0 HA LYS B 14 2.142 0.428 -11.726 1.00 10.33 H new ATOM 0 HB2 LYS B 14 -0.059 1.607 -13.469 1.00 13.22 H new ATOM 0 HB3 LYS B 14 -0.283 0.894 -11.884 1.00 13.22 H new ATOM 0 HG2 LYS B 14 0.317 2.793 -10.827 1.00 1.02 H new ATOM 0 HG3 LYS B 14 1.746 2.998 -11.821 1.00 1.02 H new ATOM 0 HD2 LYS B 14 -0.838 3.515 -13.205 1.00 53.22 H new ATOM 0 HD3 LYS B 14 -0.452 4.633 -11.912 1.00 53.22 H new ATOM 0 HE2 LYS B 14 1.951 4.629 -13.105 1.00 61.24 H new ATOM 0 HE3 LYS B 14 1.004 4.136 -14.494 1.00 61.24 H new ATOM 0 HZ1 LYS B 14 1.229 6.531 -14.393 1.00 42.55 H new ATOM 0 HZ2 LYS B 14 -0.400 6.093 -14.198 1.00 42.55 H new ATOM 0 HZ3 LYS B 14 0.518 6.572 -12.852 1.00 42.55 H new ATOM 498 N GLY B 15 1.415 -0.770 -14.666 1.00 55.40 N ATOM 499 CA GLY B 15 1.102 -1.994 -15.379 1.00 62.23 C ATOM 500 C GLY B 15 1.409 -3.235 -14.564 1.00 4.52 C ATOM 501 O GLY B 15 0.594 -4.152 -14.485 1.00 73.24 O ATOM 0 H GLY B 15 1.692 0.012 -15.259 1.00 55.40 H new ATOM 0 HA2 GLY B 15 0.046 -1.993 -15.650 1.00 62.23 H new ATOM 0 HA3 GLY B 15 1.670 -2.024 -16.309 1.00 62.23 H new ATOM 505 N GLY B 16 2.591 -3.263 -13.956 1.00 24.54 N ATOM 506 CA GLY B 16 2.984 -4.406 -13.152 1.00 22.13 C ATOM 507 C GLY B 16 2.738 -5.724 -13.858 1.00 72.33 C ATOM 508 O GLY B 16 3.663 -6.512 -14.057 1.00 14.01 O ATOM 0 H GLY B 16 3.283 -2.515 -14.006 1.00 24.54 H new ATOM 0 HA2 GLY B 16 4.042 -4.324 -12.902 1.00 22.13 H new ATOM 0 HA3 GLY B 16 2.432 -4.392 -12.212 1.00 22.13 H new