USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 372 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 1 VAL N :NH3+ 144:sc= -0.364 (180deg=-0.653) USER MOD Set 1.2: B 26 THR OG1 : rot 130:sc= -0.889 USER MOD Single : A 6 LYS NZ :NH3+ 151:sc= 0 (180deg=-0.602) USER MOD Single : A 8 LYS NZ :NH3+ 140:sc= -0.701 (180deg=-4.58!) USER MOD Single : A 9 CYS SG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 2 TYR OH : rot 180:sc= 0 USER MOD Single : B 5 THR OG1 : rot -170:sc= -0.848 USER MOD Single : B 6 THR OG1 : rot -116:sc= -0.795 USER MOD Single : B 8 HIS : no HD1:sc= -0.025 X(o=-0.025,f=-0.21) USER MOD Single : B 9 ASN : amide:sc= -0.19 X(o=-0.19,f=-0.28) USER MOD Single : B 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 15 THR OG1 : rot -84:sc= 0.611 USER MOD Single : B 16 HIS : no HD1:sc= -0.61 K(o=-0.61,f=-0.07) USER MOD Single : B 22 ASN : amide:sc= 0 K(o=0,f=-0.89) USER MOD Single : B 25 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 7.858 4.563 -0.589 1.00 3.00 N ATOM 2 CA VAL A 1 7.235 5.807 -0.150 1.00 12.15 C ATOM 3 C VAL A 1 6.014 6.139 -0.999 1.00 75.03 C ATOM 4 O VAL A 1 6.043 6.010 -2.223 1.00 43.42 O ATOM 5 CB VAL A 1 8.227 6.984 -0.214 1.00 52.12 C ATOM 6 CG1 VAL A 1 9.279 6.856 0.877 1.00 61.21 C ATOM 7 CG2 VAL A 1 8.878 7.057 -1.587 1.00 42.45 C ATOM 0 H1 VAL A 1 8.891 4.639 -0.492 1.00 3.00 H new ATOM 0 H2 VAL A 1 7.512 3.776 -0.004 1.00 3.00 H new ATOM 0 H3 VAL A 1 7.616 4.386 -1.585 1.00 3.00 H new ATOM 0 HA VAL A 1 6.925 5.658 0.884 1.00 12.15 H new ATOM 0 HB VAL A 1 7.677 7.910 -0.048 1.00 52.12 H new ATOM 0 HG11 VAL A 1 9.971 7.696 0.816 1.00 61.21 H new ATOM 0 HG12 VAL A 1 8.793 6.856 1.853 1.00 61.21 H new ATOM 0 HG13 VAL A 1 9.828 5.924 0.745 1.00 61.21 H new ATOM 0 HG21 VAL A 1 9.576 7.894 -1.615 1.00 42.45 H new ATOM 0 HG22 VAL A 1 9.416 6.130 -1.785 1.00 42.45 H new ATOM 0 HG23 VAL A 1 8.110 7.200 -2.347 1.00 42.45 H new ATOM 17 N ALA A 2 4.941 6.568 -0.342 1.00 22.25 N ATOM 18 CA ALA A 2 3.710 6.921 -1.036 1.00 14.15 C ATOM 19 C ALA A 2 3.741 8.371 -1.506 1.00 63.32 C ATOM 20 O ALA A 2 3.231 9.264 -0.828 1.00 52.15 O ATOM 21 CB ALA A 2 2.508 6.682 -0.135 1.00 11.31 C ATOM 0 H ALA A 2 4.900 6.679 0.671 1.00 22.25 H new ATOM 0 HA ALA A 2 3.623 6.283 -1.916 1.00 14.15 H new ATOM 0 HB1 ALA A 2 1.595 6.950 -0.667 1.00 11.31 H new ATOM 0 HB2 ALA A 2 2.468 5.630 0.147 1.00 11.31 H new ATOM 0 HB3 ALA A 2 2.598 7.295 0.762 1.00 11.31 H new ATOM 27 N ARG A 3 4.344 8.600 -2.668 1.00 5.10 N ATOM 28 CA ARG A 3 4.443 9.942 -3.226 1.00 25.41 C ATOM 29 C ARG A 3 3.731 10.026 -4.574 1.00 5.33 C ATOM 30 O ARG A 3 3.398 11.112 -5.046 1.00 4.51 O ATOM 31 CB ARG A 3 5.910 10.344 -3.387 1.00 60.41 C ATOM 32 CG ARG A 3 6.816 9.193 -3.796 1.00 41.13 C ATOM 33 CD ARG A 3 8.215 9.680 -4.140 1.00 51.42 C ATOM 34 NE ARG A 3 8.349 10.002 -5.558 1.00 54.14 N ATOM 35 CZ ARG A 3 9.513 10.246 -6.150 1.00 5.24 C ATOM 36 NH1 ARG A 3 10.638 10.205 -5.449 1.00 13.41 N ATOM 37 NH2 ARG A 3 9.554 10.531 -7.445 1.00 42.33 N ATOM 0 H ARG A 3 4.771 7.873 -3.241 1.00 5.10 H new ATOM 0 HA ARG A 3 3.958 10.631 -2.535 1.00 25.41 H new ATOM 0 HB2 ARG A 3 5.981 11.135 -4.134 1.00 60.41 H new ATOM 0 HB3 ARG A 3 6.269 10.761 -2.446 1.00 60.41 H new ATOM 0 HG2 ARG A 3 6.872 8.467 -2.985 1.00 41.13 H new ATOM 0 HG3 ARG A 3 6.387 8.679 -4.656 1.00 41.13 H new ATOM 0 HD2 ARG A 3 8.448 10.562 -3.544 1.00 51.42 H new ATOM 0 HD3 ARG A 3 8.942 8.913 -3.872 1.00 51.42 H new ATOM 0 HE ARG A 3 7.502 10.042 -6.125 1.00 54.14 H new ATOM 0 HH11 ARG A 3 10.611 9.986 -4.453 1.00 13.41 H new ATOM 0 HH12 ARG A 3 11.531 10.393 -5.906 1.00 13.41 H new ATOM 0 HH21 ARG A 3 8.691 10.563 -7.988 1.00 42.33 H new ATOM 0 HH22 ARG A 3 10.449 10.718 -7.898 1.00 42.33 H new ATOM 51 N GLY A 4 3.502 8.869 -5.188 1.00 21.33 N ATOM 52 CA GLY A 4 2.833 8.833 -6.475 1.00 12.54 C ATOM 53 C GLY A 4 1.378 9.248 -6.383 1.00 1.43 C ATOM 54 O GLY A 4 0.753 9.572 -7.393 1.00 25.31 O ATOM 0 H GLY A 4 3.768 7.957 -4.817 1.00 21.33 H new ATOM 0 HA2 GLY A 4 3.353 9.493 -7.170 1.00 12.54 H new ATOM 0 HA3 GLY A 4 2.895 7.825 -6.885 1.00 12.54 H new ATOM 58 N TRP A 5 0.837 9.236 -5.170 1.00 53.20 N ATOM 59 CA TRP A 5 -0.556 9.612 -4.951 1.00 32.43 C ATOM 60 C TRP A 5 -0.657 10.778 -3.973 1.00 30.14 C ATOM 61 O TRP A 5 -1.733 11.341 -3.771 1.00 30.03 O ATOM 62 CB TRP A 5 -1.352 8.417 -4.425 1.00 25.01 C ATOM 63 CG TRP A 5 -0.704 7.098 -4.715 1.00 55.32 C ATOM 64 CD1 TRP A 5 -0.441 6.567 -5.946 1.00 41.32 C ATOM 65 CD2 TRP A 5 -0.240 6.141 -3.756 1.00 65.02 C ATOM 66 NE1 TRP A 5 0.158 5.338 -5.809 1.00 34.34 N ATOM 67 CE2 TRP A 5 0.295 5.054 -4.476 1.00 44.34 C ATOM 68 CE3 TRP A 5 -0.221 6.097 -2.359 1.00 62.52 C ATOM 69 CZ2 TRP A 5 0.838 3.939 -3.845 1.00 34.34 C ATOM 70 CZ3 TRP A 5 0.319 4.989 -1.734 1.00 71.34 C ATOM 71 CH2 TRP A 5 0.844 3.923 -2.477 1.00 3.40 C ATOM 0 H TRP A 5 1.341 8.970 -4.324 1.00 53.20 H new ATOM 0 HA TRP A 5 -0.977 9.926 -5.906 1.00 32.43 H new ATOM 0 HB2 TRP A 5 -1.481 8.521 -3.348 1.00 25.01 H new ATOM 0 HB3 TRP A 5 -2.348 8.430 -4.868 1.00 25.01 H new ATOM 0 HD1 TRP A 5 -0.670 7.043 -6.888 1.00 41.32 H new ATOM 0 HE1 TRP A 5 0.453 4.734 -6.576 1.00 34.34 H new ATOM 0 HE3 TRP A 5 -0.621 6.915 -1.778 1.00 62.52 H new ATOM 0 HZ2 TRP A 5 1.241 3.115 -4.415 1.00 34.34 H new ATOM 0 HZ3 TRP A 5 0.337 4.944 -0.655 1.00 71.34 H new ATOM 0 HH2 TRP A 5 1.262 3.072 -1.959 1.00 3.40 H new ATOM 82 N LYS A 6 0.470 11.135 -3.367 1.00 24.45 N ATOM 83 CA LYS A 6 0.510 12.235 -2.411 1.00 43.11 C ATOM 84 C LYS A 6 1.169 13.466 -3.024 1.00 1.13 C ATOM 85 O LYS A 6 0.934 14.592 -2.584 1.00 50.32 O ATOM 86 CB LYS A 6 1.266 11.813 -1.149 1.00 2.20 C ATOM 87 CG LYS A 6 0.397 11.097 -0.129 1.00 41.15 C ATOM 88 CD LYS A 6 -0.188 9.815 -0.697 1.00 71.30 C ATOM 89 CE LYS A 6 -0.525 8.821 0.403 1.00 51.21 C ATOM 90 NZ LYS A 6 -1.826 8.138 0.154 1.00 22.30 N ATOM 0 H LYS A 6 1.369 10.678 -3.521 1.00 24.45 H new ATOM 0 HA LYS A 6 -0.516 12.490 -2.145 1.00 43.11 H new ATOM 0 HB2 LYS A 6 2.092 11.160 -1.432 1.00 2.20 H new ATOM 0 HB3 LYS A 6 1.703 12.697 -0.685 1.00 2.20 H new ATOM 0 HG2 LYS A 6 0.989 10.867 0.757 1.00 41.15 H new ATOM 0 HG3 LYS A 6 -0.410 11.757 0.190 1.00 41.15 H new ATOM 0 HD2 LYS A 6 -1.087 10.046 -1.268 1.00 71.30 H new ATOM 0 HD3 LYS A 6 0.523 9.365 -1.390 1.00 71.30 H new ATOM 0 HE2 LYS A 6 0.268 8.077 0.475 1.00 51.21 H new ATOM 0 HE3 LYS A 6 -0.564 9.339 1.361 1.00 51.21 H new ATOM 0 HZ1 LYS A 6 -1.808 7.190 0.582 1.00 22.30 H new ATOM 0 HZ2 LYS A 6 -2.596 8.694 0.577 1.00 22.30 H new ATOM 0 HZ3 LYS A 6 -1.983 8.053 -0.871 1.00 22.30 H new ATOM 104 N ARG A 7 1.995 13.245 -4.041 1.00 32.24 N ATOM 105 CA ARG A 7 2.688 14.336 -4.713 1.00 73.45 C ATOM 106 C ARG A 7 2.315 14.387 -6.193 1.00 24.44 C ATOM 107 O ARG A 7 2.045 15.456 -6.740 1.00 34.40 O ATOM 108 CB ARG A 7 4.202 14.177 -4.563 1.00 63.44 C ATOM 109 CG ARG A 7 5.004 15.171 -5.389 1.00 42.21 C ATOM 110 CD ARG A 7 5.978 14.465 -6.318 1.00 22.31 C ATOM 111 NE ARG A 7 6.241 15.240 -7.527 1.00 62.44 N ATOM 112 CZ ARG A 7 7.328 15.089 -8.276 1.00 21.40 C ATOM 113 NH1 ARG A 7 8.249 14.197 -7.941 1.00 2.30 N ATOM 114 NH2 ARG A 7 7.495 15.833 -9.362 1.00 23.24 N ATOM 0 H ARG A 7 2.200 12.320 -4.417 1.00 32.24 H new ATOM 0 HA ARG A 7 2.380 15.271 -4.245 1.00 73.45 H new ATOM 0 HB2 ARG A 7 4.469 14.292 -3.512 1.00 63.44 H new ATOM 0 HB3 ARG A 7 4.483 13.165 -4.854 1.00 63.44 H new ATOM 0 HG2 ARG A 7 4.325 15.791 -5.975 1.00 42.21 H new ATOM 0 HG3 ARG A 7 5.552 15.839 -4.725 1.00 42.21 H new ATOM 0 HD2 ARG A 7 6.915 14.285 -5.792 1.00 22.31 H new ATOM 0 HD3 ARG A 7 5.575 13.490 -6.593 1.00 22.31 H new ATOM 0 HE ARG A 7 5.552 15.936 -7.812 1.00 62.44 H new ATOM 0 HH11 ARG A 7 8.124 13.624 -7.106 1.00 2.30 H new ATOM 0 HH12 ARG A 7 9.082 14.083 -8.518 1.00 2.30 H new ATOM 0 HH21 ARG A 7 6.789 16.521 -9.622 1.00 23.24 H new ATOM 0 HH22 ARG A 7 8.330 15.717 -9.937 1.00 23.24 H new ATOM 128 N LYS A 8 2.304 13.224 -6.835 1.00 4.44 N ATOM 129 CA LYS A 8 1.965 13.134 -8.250 1.00 4.50 C ATOM 130 C LYS A 8 0.452 13.138 -8.447 1.00 54.02 C ATOM 131 O LYS A 8 -0.121 12.171 -8.951 1.00 35.32 O ATOM 132 CB LYS A 8 2.565 11.865 -8.860 1.00 0.14 C ATOM 133 CG LYS A 8 3.767 12.129 -9.750 1.00 34.03 C ATOM 134 CD LYS A 8 4.956 12.631 -8.949 1.00 5.10 C ATOM 135 CE LYS A 8 6.273 12.249 -9.606 1.00 23.04 C ATOM 136 NZ LYS A 8 6.673 13.225 -10.657 1.00 52.33 N ATOM 0 H LYS A 8 2.526 12.330 -6.397 1.00 4.44 H new ATOM 0 HA LYS A 8 2.383 14.005 -8.755 1.00 4.50 H new ATOM 0 HB2 LYS A 8 2.859 11.190 -8.057 1.00 0.14 H new ATOM 0 HB3 LYS A 8 1.798 11.353 -9.441 1.00 0.14 H new ATOM 0 HG2 LYS A 8 4.041 11.213 -10.274 1.00 34.03 H new ATOM 0 HG3 LYS A 8 3.503 12.864 -10.510 1.00 34.03 H new ATOM 0 HD2 LYS A 8 4.898 13.715 -8.851 1.00 5.10 H new ATOM 0 HD3 LYS A 8 4.918 12.217 -7.941 1.00 5.10 H new ATOM 0 HE2 LYS A 8 7.054 12.192 -8.848 1.00 23.04 H new ATOM 0 HE3 LYS A 8 6.184 11.256 -10.047 1.00 23.04 H new ATOM 0 HZ1 LYS A 8 7.699 13.388 -10.607 1.00 52.33 H new ATOM 0 HZ2 LYS A 8 6.428 12.846 -11.594 1.00 52.33 H new ATOM 0 HZ3 LYS A 8 6.172 14.124 -10.505 1.00 52.33 H new ATOM 150 N CYS A 9 -0.189 14.232 -8.050 1.00 32.52 N ATOM 151 CA CYS A 9 -1.635 14.362 -8.185 1.00 44.50 C ATOM 152 C CYS A 9 -2.018 14.713 -9.619 1.00 42.34 C ATOM 153 O CYS A 9 -2.709 13.959 -10.304 1.00 72.33 O ATOM 154 CB CYS A 9 -2.163 15.432 -7.227 1.00 14.30 C ATOM 155 SG CYS A 9 -3.232 14.788 -5.918 1.00 75.13 S ATOM 0 H CYS A 9 0.270 15.041 -7.632 1.00 32.52 H new ATOM 0 HA CYS A 9 -2.087 13.403 -7.932 1.00 44.50 H new ATOM 0 HB2 CYS A 9 -1.317 15.945 -6.771 1.00 14.30 H new ATOM 0 HB3 CYS A 9 -2.716 16.176 -7.800 1.00 14.30 H new ATOM 0 HG CYS A 9 -3.626 15.767 -5.159 1.00 75.13 H new ATOM 161 N PRO A 10 -1.562 15.886 -10.084 1.00 13.45 N ATOM 162 CA PRO A 10 -1.845 16.363 -11.440 1.00 73.42 C ATOM 163 C PRO A 10 -1.121 15.548 -12.506 1.00 12.20 C ATOM 164 O PRO A 10 -1.352 15.727 -13.703 1.00 4.44 O ATOM 165 CB PRO A 10 -1.326 17.803 -11.425 1.00 25.45 C ATOM 166 CG PRO A 10 -0.278 17.817 -10.365 1.00 54.21 C ATOM 167 CD PRO A 10 -0.733 16.834 -9.321 1.00 51.23 C ATOM 0 HA PRO A 10 -2.903 16.278 -11.688 1.00 73.42 H new ATOM 0 HB2 PRO A 10 -0.913 18.085 -12.394 1.00 25.45 H new ATOM 0 HB3 PRO A 10 -2.125 18.510 -11.201 1.00 25.45 H new ATOM 0 HG2 PRO A 10 0.693 17.533 -10.772 1.00 54.21 H new ATOM 0 HG3 PRO A 10 -0.166 18.814 -9.940 1.00 54.21 H new ATOM 0 HD2 PRO A 10 0.111 16.336 -8.843 1.00 51.23 H new ATOM 0 HD3 PRO A 10 -1.304 17.322 -8.531 1.00 51.23 H new ATOM 175 N LEU A 11 -0.246 14.651 -12.064 1.00 54.10 N ATOM 176 CA LEU A 11 0.512 13.806 -12.980 1.00 34.12 C ATOM 177 C LEU A 11 -0.143 12.437 -13.127 1.00 54.52 C ATOM 178 O LEU A 11 -0.802 12.156 -14.128 1.00 52.04 O ATOM 179 CB LEU A 11 1.950 13.646 -12.485 1.00 33.24 C ATOM 180 CG LEU A 11 2.950 14.693 -12.977 1.00 32.42 C ATOM 181 CD1 LEU A 11 3.867 15.128 -11.844 1.00 21.52 C ATOM 182 CD2 LEU A 11 3.762 14.149 -14.144 1.00 70.32 C ATOM 0 H LEU A 11 -0.044 14.490 -11.077 1.00 54.10 H new ATOM 0 HA LEU A 11 0.522 14.289 -13.957 1.00 34.12 H new ATOM 0 HB2 LEU A 11 1.942 13.664 -11.395 1.00 33.24 H new ATOM 0 HB3 LEU A 11 2.309 12.661 -12.785 1.00 33.24 H new ATOM 0 HG LEU A 11 2.394 15.564 -13.323 1.00 32.42 H new ATOM 0 HD11 LEU A 11 4.572 15.873 -12.212 1.00 21.52 H new ATOM 0 HD12 LEU A 11 3.272 15.558 -11.039 1.00 21.52 H new ATOM 0 HD13 LEU A 11 4.415 14.264 -11.468 1.00 21.52 H new ATOM 0 HD21 LEU A 11 4.468 14.908 -14.481 1.00 70.32 H new ATOM 0 HD22 LEU A 11 4.308 13.261 -13.825 1.00 70.32 H new ATOM 0 HD23 LEU A 11 3.092 13.888 -14.963 1.00 70.32 H new ATOM 194 N PHE A 12 0.040 11.588 -12.121 1.00 63.01 N ATOM 195 CA PHE A 12 -0.534 10.247 -12.137 1.00 60.24 C ATOM 196 C PHE A 12 -2.052 10.305 -11.996 1.00 12.00 C ATOM 197 O PHE A 12 -2.758 9.372 -12.375 1.00 13.24 O ATOM 198 CB PHE A 12 0.062 9.401 -11.011 1.00 20.15 C ATOM 199 CG PHE A 12 0.838 8.211 -11.501 1.00 51.53 C ATOM 200 CD1 PHE A 12 2.199 8.111 -11.267 1.00 1.33 C ATOM 201 CD2 PHE A 12 0.204 7.194 -12.196 1.00 71.23 C ATOM 202 CE1 PHE A 12 2.916 7.017 -11.716 1.00 51.42 C ATOM 203 CE2 PHE A 12 0.915 6.098 -12.648 1.00 50.42 C ATOM 204 CZ PHE A 12 2.272 6.010 -12.409 1.00 1.32 C ATOM 0 H PHE A 12 0.581 11.805 -11.284 1.00 63.01 H new ATOM 0 HA PHE A 12 -0.292 9.786 -13.095 1.00 60.24 H new ATOM 0 HB2 PHE A 12 0.717 10.027 -10.405 1.00 20.15 H new ATOM 0 HB3 PHE A 12 -0.742 9.057 -10.361 1.00 20.15 H new ATOM 0 HD1 PHE A 12 2.707 8.897 -10.727 1.00 1.33 H new ATOM 0 HD2 PHE A 12 -0.857 7.258 -12.387 1.00 71.23 H new ATOM 0 HE1 PHE A 12 3.977 6.950 -11.525 1.00 51.42 H new ATOM 0 HE2 PHE A 12 0.409 5.311 -13.188 1.00 50.42 H new ATOM 0 HZ PHE A 12 2.829 5.155 -12.763 1.00 1.32 H new ATOM 214 N GLY A 13 -2.548 11.410 -11.447 1.00 51.21 N ATOM 215 CA GLY A 13 -3.980 11.569 -11.265 1.00 23.10 C ATOM 216 C GLY A 13 -4.626 12.341 -12.397 1.00 51.21 C ATOM 217 O GLY A 13 -5.015 11.761 -13.411 1.00 74.43 O ATOM 0 H GLY A 13 -1.985 12.197 -11.125 1.00 51.21 H new ATOM 0 HA2 GLY A 13 -4.445 10.586 -11.188 1.00 23.10 H new ATOM 0 HA3 GLY A 13 -4.168 12.085 -10.324 1.00 23.10 H new ATOM 221 N LYS A 14 -4.743 13.654 -12.225 1.00 55.31 N ATOM 222 CA LYS A 14 -5.347 14.508 -13.241 1.00 50.50 C ATOM 223 C LYS A 14 -4.746 14.229 -14.615 1.00 24.12 C ATOM 224 O LYS A 14 -5.466 14.083 -15.601 1.00 53.35 O ATOM 225 CB LYS A 14 -5.155 15.981 -12.878 1.00 63.30 C ATOM 226 CG LYS A 14 -6.171 16.906 -13.526 1.00 14.00 C ATOM 227 CD LYS A 14 -6.977 17.666 -12.486 1.00 22.05 C ATOM 228 CE LYS A 14 -8.433 17.807 -12.902 1.00 70.13 C ATOM 229 NZ LYS A 14 -9.363 17.394 -11.815 1.00 33.41 N ATOM 0 H LYS A 14 -4.427 14.150 -11.391 1.00 55.31 H new ATOM 0 HA LYS A 14 -6.413 14.286 -13.279 1.00 50.50 H new ATOM 0 HB2 LYS A 14 -5.216 16.090 -11.795 1.00 63.30 H new ATOM 0 HB3 LYS A 14 -4.153 16.292 -13.174 1.00 63.30 H new ATOM 0 HG2 LYS A 14 -5.657 17.613 -14.177 1.00 14.00 H new ATOM 0 HG3 LYS A 14 -6.844 16.324 -14.156 1.00 14.00 H new ATOM 0 HD2 LYS A 14 -6.920 17.147 -11.529 1.00 22.05 H new ATOM 0 HD3 LYS A 14 -6.542 18.655 -12.339 1.00 22.05 H new ATOM 0 HE2 LYS A 14 -8.633 18.842 -13.177 1.00 70.13 H new ATOM 0 HE3 LYS A 14 -8.618 17.200 -13.788 1.00 70.13 H new ATOM 0 HZ1 LYS A 14 -10.345 17.505 -12.138 1.00 33.41 H new ATOM 0 HZ2 LYS A 14 -9.190 16.398 -11.569 1.00 33.41 H new ATOM 0 HZ3 LYS A 14 -9.205 17.990 -10.978 1.00 33.41 H new ATOM 243 N GLY A 15 -3.419 14.156 -14.671 1.00 15.15 N ATOM 244 CA GLY A 15 -2.744 13.892 -15.928 1.00 65.43 C ATOM 245 C GLY A 15 -2.808 12.432 -16.328 1.00 42.03 C ATOM 246 O GLY A 15 -1.778 11.783 -16.502 1.00 73.20 O ATOM 0 H GLY A 15 -2.800 14.275 -13.869 1.00 15.15 H new ATOM 0 HA2 GLY A 15 -3.194 14.500 -16.713 1.00 65.43 H new ATOM 0 HA3 GLY A 15 -1.701 14.197 -15.847 1.00 65.43 H new ATOM 250 N GLY A 16 -4.025 11.912 -16.471 1.00 24.34 N ATOM 251 CA GLY A 16 -4.196 10.522 -16.848 1.00 53.21 C ATOM 252 C GLY A 16 -4.621 10.363 -18.295 1.00 11.12 C ATOM 253 O GLY A 16 -5.155 9.324 -18.682 1.00 61.21 O ATOM 0 H GLY A 16 -4.893 12.429 -16.332 1.00 24.34 H new ATOM 0 HA2 GLY A 16 -3.260 9.987 -16.686 1.00 53.21 H new ATOM 0 HA3 GLY A 16 -4.942 10.062 -16.200 1.00 53.21 H new ATOM 280 N TYR B 2 -7.251 9.579 -7.410 1.00 61.34 N ATOM 281 CA TYR B 2 -6.322 8.491 -7.690 1.00 62.41 C ATOM 282 C TYR B 2 -6.770 7.202 -7.008 1.00 32.50 C ATOM 283 O TYR B 2 -5.960 6.313 -6.746 1.00 53.41 O ATOM 284 CB TYR B 2 -4.912 8.864 -7.226 1.00 12.12 C ATOM 285 CG TYR B 2 -4.862 9.392 -5.810 1.00 11.04 C ATOM 286 CD1 TYR B 2 -4.964 8.532 -4.723 1.00 61.42 C ATOM 287 CD2 TYR B 2 -4.711 10.750 -5.559 1.00 52.55 C ATOM 288 CE1 TYR B 2 -4.918 9.010 -3.427 1.00 54.15 C ATOM 289 CE2 TYR B 2 -4.664 11.236 -4.267 1.00 72.24 C ATOM 290 CZ TYR B 2 -4.768 10.363 -3.205 1.00 32.13 C ATOM 291 OH TYR B 2 -4.722 10.844 -1.917 1.00 4.43 O ATOM 0 HA TYR B 2 -6.311 8.325 -8.767 1.00 62.41 H new ATOM 0 HB2 TYR B 2 -4.270 7.987 -7.301 1.00 12.12 H new ATOM 0 HB3 TYR B 2 -4.504 9.617 -7.900 1.00 12.12 H new ATOM 0 HD1 TYR B 2 -5.081 7.472 -4.894 1.00 61.42 H new ATOM 0 HD2 TYR B 2 -4.629 11.437 -6.388 1.00 52.55 H new ATOM 0 HE1 TYR B 2 -4.999 8.328 -2.593 1.00 54.15 H new ATOM 0 HE2 TYR B 2 -4.546 12.295 -4.090 1.00 72.24 H new ATOM 0 HH TYR B 2 -4.612 11.818 -1.935 1.00 4.43 H new ATOM 301 N GLU B 3 -8.065 7.110 -6.725 1.00 13.22 N ATOM 302 CA GLU B 3 -8.622 5.930 -6.073 1.00 74.41 C ATOM 303 C GLU B 3 -8.598 4.728 -7.013 1.00 52.14 C ATOM 304 O GLU B 3 -8.346 3.600 -6.588 1.00 10.24 O ATOM 305 CB GLU B 3 -10.055 6.204 -5.613 1.00 14.20 C ATOM 306 CG GLU B 3 -10.851 4.942 -5.322 1.00 3.31 C ATOM 307 CD GLU B 3 -11.748 5.086 -4.107 1.00 24.45 C ATOM 308 OE1 GLU B 3 -12.326 6.178 -3.923 1.00 15.31 O ATOM 309 OE2 GLU B 3 -11.870 4.109 -3.339 1.00 74.30 O ATOM 0 H GLU B 3 -8.748 7.837 -6.937 1.00 13.22 H new ATOM 0 HA GLU B 3 -8.007 5.701 -5.203 1.00 74.41 H new ATOM 0 HB2 GLU B 3 -10.028 6.822 -4.715 1.00 14.20 H new ATOM 0 HB3 GLU B 3 -10.571 6.780 -6.381 1.00 14.20 H new ATOM 0 HG2 GLU B 3 -11.460 4.692 -6.191 1.00 3.31 H new ATOM 0 HG3 GLU B 3 -10.163 4.111 -5.165 1.00 3.31 H new ATOM 316 N ILE B 4 -8.863 4.977 -8.291 1.00 43.43 N ATOM 317 CA ILE B 4 -8.872 3.916 -9.290 1.00 73.40 C ATOM 318 C ILE B 4 -7.465 3.636 -9.806 1.00 21.11 C ATOM 319 O ILE B 4 -7.278 2.869 -10.751 1.00 11.32 O ATOM 320 CB ILE B 4 -9.781 4.272 -10.481 1.00 1.31 C ATOM 321 CG1 ILE B 4 -9.021 5.130 -11.494 1.00 23.23 C ATOM 322 CG2 ILE B 4 -11.029 4.995 -9.997 1.00 71.12 C ATOM 323 CD1 ILE B 4 -8.418 6.382 -10.894 1.00 52.31 C ATOM 0 H ILE B 4 -9.074 5.905 -8.659 1.00 43.43 H new ATOM 0 HA ILE B 4 -9.262 3.024 -8.800 1.00 73.40 H new ATOM 0 HB ILE B 4 -10.087 3.349 -10.973 1.00 1.31 H new ATOM 0 HG12 ILE B 4 -8.227 4.532 -11.941 1.00 23.23 H new ATOM 0 HG13 ILE B 4 -9.699 5.413 -12.299 1.00 23.23 H new ATOM 0 HG21 ILE B 4 -11.661 5.240 -10.850 1.00 71.12 H new ATOM 0 HG22 ILE B 4 -11.579 4.351 -9.310 1.00 71.12 H new ATOM 0 HG23 ILE B 4 -10.742 5.912 -9.483 1.00 71.12 H new ATOM 0 HD11 ILE B 4 -7.895 6.941 -11.669 1.00 52.31 H new ATOM 0 HD12 ILE B 4 -9.210 7.001 -10.472 1.00 52.31 H new ATOM 0 HD13 ILE B 4 -7.715 6.107 -10.108 1.00 52.31 H new ATOM 335 N THR B 5 -6.474 4.262 -9.177 1.00 34.05 N ATOM 336 CA THR B 5 -5.083 4.079 -9.572 1.00 64.14 C ATOM 337 C THR B 5 -4.250 3.536 -8.416 1.00 74.21 C ATOM 338 O THR B 5 -3.177 2.969 -8.622 1.00 32.04 O ATOM 339 CB THR B 5 -4.459 5.400 -10.062 1.00 45.45 C ATOM 340 OG1 THR B 5 -5.285 6.504 -9.675 1.00 11.21 O ATOM 341 CG2 THR B 5 -4.291 5.391 -11.573 1.00 71.24 C ATOM 0 H THR B 5 -6.610 4.900 -8.392 1.00 34.05 H new ATOM 0 HA THR B 5 -5.079 3.358 -10.390 1.00 64.14 H new ATOM 0 HB THR B 5 -3.475 5.504 -9.604 1.00 45.45 H new ATOM 0 HG1 THR B 5 -4.971 7.319 -10.120 1.00 11.21 H new ATOM 0 HG21 THR B 5 -3.849 6.334 -11.896 1.00 71.24 H new ATOM 0 HG22 THR B 5 -3.639 4.567 -11.862 1.00 71.24 H new ATOM 0 HG23 THR B 5 -5.265 5.266 -12.047 1.00 71.24 H new ATOM 349 N THR B 6 -4.752 3.712 -7.198 1.00 0.40 N ATOM 350 CA THR B 6 -4.054 3.240 -6.008 1.00 74.12 C ATOM 351 C THR B 6 -4.755 2.029 -5.404 1.00 73.32 C ATOM 352 O THR B 6 -4.109 1.136 -4.855 1.00 11.33 O ATOM 353 CB THR B 6 -3.953 4.346 -4.940 1.00 32.54 C ATOM 354 OG1 THR B 6 -2.695 5.020 -5.053 1.00 62.14 O ATOM 355 CG2 THR B 6 -4.099 3.763 -3.542 1.00 34.35 C ATOM 0 H THR B 6 -5.639 4.178 -7.009 1.00 0.40 H new ATOM 0 HA THR B 6 -3.050 2.956 -6.322 1.00 74.12 H new ATOM 0 HB THR B 6 -4.762 5.057 -5.105 1.00 32.54 H new ATOM 0 HG1 THR B 6 -2.168 4.868 -4.241 1.00 62.14 H new ATOM 0 HG21 THR B 6 -4.024 4.562 -2.805 1.00 34.35 H new ATOM 0 HG22 THR B 6 -5.069 3.275 -3.451 1.00 34.35 H new ATOM 0 HG23 THR B 6 -3.308 3.034 -3.368 1.00 34.35 H new ATOM 363 N ILE B 7 -6.080 2.004 -5.509 1.00 32.23 N ATOM 364 CA ILE B 7 -6.868 0.900 -4.974 1.00 21.51 C ATOM 365 C ILE B 7 -7.191 -0.120 -6.060 1.00 12.51 C ATOM 366 O ILE B 7 -7.256 -1.322 -5.798 1.00 0.30 O ATOM 367 CB ILE B 7 -8.182 1.400 -4.347 1.00 45.15 C ATOM 368 CG1 ILE B 7 -7.889 2.323 -3.162 1.00 21.35 C ATOM 369 CG2 ILE B 7 -9.040 0.223 -3.908 1.00 3.51 C ATOM 370 CD1 ILE B 7 -7.691 3.769 -3.557 1.00 51.05 C ATOM 0 H ILE B 7 -6.630 2.735 -5.960 1.00 32.23 H new ATOM 0 HA ILE B 7 -6.264 0.425 -4.201 1.00 21.51 H new ATOM 0 HB ILE B 7 -8.733 1.967 -5.098 1.00 45.15 H new ATOM 0 HG12 ILE B 7 -8.712 2.259 -2.450 1.00 21.35 H new ATOM 0 HG13 ILE B 7 -6.995 1.969 -2.649 1.00 21.35 H new ATOM 0 HG21 ILE B 7 -9.966 0.592 -3.467 1.00 3.51 H new ATOM 0 HG22 ILE B 7 -9.273 -0.400 -4.772 1.00 3.51 H new ATOM 0 HG23 ILE B 7 -8.497 -0.368 -3.171 1.00 3.51 H new ATOM 0 HD11 ILE B 7 -7.487 4.365 -2.667 1.00 51.05 H new ATOM 0 HD12 ILE B 7 -6.850 3.846 -4.246 1.00 51.05 H new ATOM 0 HD13 ILE B 7 -8.593 4.140 -4.043 1.00 51.05 H new ATOM 382 N HIS B 8 -7.394 0.366 -7.281 1.00 21.43 N ATOM 383 CA HIS B 8 -7.708 -0.505 -8.408 1.00 42.22 C ATOM 384 C HIS B 8 -6.567 -1.481 -8.677 1.00 44.11 C ATOM 385 O HIS B 8 -6.746 -2.487 -9.361 1.00 62.42 O ATOM 386 CB HIS B 8 -7.988 0.328 -9.660 1.00 52.43 C ATOM 387 CG HIS B 8 -9.099 -0.217 -10.505 1.00 3.01 C ATOM 388 ND1 HIS B 8 -10.372 -0.439 -10.022 1.00 73.12 N ATOM 389 CD2 HIS B 8 -9.122 -0.582 -11.808 1.00 45.04 C ATOM 390 CE1 HIS B 8 -11.129 -0.919 -10.992 1.00 33.01 C ATOM 391 NE2 HIS B 8 -10.395 -1.015 -12.086 1.00 35.10 N ATOM 0 H HIS B 8 -7.347 1.358 -7.515 1.00 21.43 H new ATOM 0 HA HIS B 8 -8.600 -1.078 -8.154 1.00 42.22 H new ATOM 0 HB2 HIS B 8 -8.236 1.347 -9.361 1.00 52.43 H new ATOM 0 HB3 HIS B 8 -7.080 0.384 -10.260 1.00 52.43 H new ATOM 0 HD2 HIS B 8 -8.294 -0.540 -12.500 1.00 45.04 H new ATOM 0 HE1 HIS B 8 -12.171 -1.188 -10.905 1.00 33.01 H new ATOM 0 HE2 HIS B 8 -10.721 -1.356 -12.991 1.00 35.10 H new ATOM 399 N ASN B 9 -5.393 -1.175 -8.133 1.00 70.35 N ATOM 400 CA ASN B 9 -4.221 -2.023 -8.316 1.00 14.53 C ATOM 401 C ASN B 9 -4.479 -3.428 -7.776 1.00 32.42 C ATOM 402 O ASN B 9 -3.754 -4.370 -8.097 1.00 34.13 O ATOM 403 CB ASN B 9 -3.008 -1.410 -7.616 1.00 30.15 C ATOM 404 CG ASN B 9 -1.796 -2.323 -7.653 1.00 73.11 C ATOM 405 OD1 ASN B 9 -1.261 -2.618 -8.721 1.00 34.22 O ATOM 406 ND2 ASN B 9 -1.360 -2.775 -6.483 1.00 41.12 N ATOM 0 H ASN B 9 -5.229 -0.346 -7.562 1.00 70.35 H new ATOM 0 HA ASN B 9 -4.017 -2.094 -9.384 1.00 14.53 H new ATOM 0 HB2 ASN B 9 -2.759 -0.461 -8.091 1.00 30.15 H new ATOM 0 HB3 ASN B 9 -3.263 -1.191 -6.579 1.00 30.15 H new ATOM 0 HD21 ASN B 9 -0.550 -3.393 -6.445 1.00 41.12 H new ATOM 0 HD22 ASN B 9 -1.835 -2.504 -5.622 1.00 41.12 H new ATOM 413 N LEU B 10 -5.515 -3.559 -6.956 1.00 10.32 N ATOM 414 CA LEU B 10 -5.868 -4.849 -6.371 1.00 54.13 C ATOM 415 C LEU B 10 -6.229 -5.858 -7.457 1.00 13.10 C ATOM 416 O LEU B 10 -6.280 -7.062 -7.207 1.00 55.01 O ATOM 417 CB LEU B 10 -7.040 -4.687 -5.402 1.00 4.50 C ATOM 418 CG LEU B 10 -8.429 -4.596 -6.035 1.00 1.12 C ATOM 419 CD1 LEU B 10 -9.180 -5.907 -5.862 1.00 52.14 C ATOM 420 CD2 LEU B 10 -9.217 -3.444 -5.429 1.00 51.05 C ATOM 0 H LEU B 10 -6.125 -2.789 -6.681 1.00 10.32 H new ATOM 0 HA LEU B 10 -5.001 -5.223 -5.826 1.00 54.13 H new ATOM 0 HB2 LEU B 10 -7.033 -5.530 -4.711 1.00 4.50 H new ATOM 0 HB3 LEU B 10 -6.873 -3.787 -4.810 1.00 4.50 H new ATOM 0 HG LEU B 10 -8.310 -4.406 -7.102 1.00 1.12 H new ATOM 0 HD11 LEU B 10 -10.166 -5.824 -6.318 1.00 52.14 H new ATOM 0 HD12 LEU B 10 -8.624 -6.711 -6.343 1.00 52.14 H new ATOM 0 HD13 LEU B 10 -9.289 -6.127 -4.800 1.00 52.14 H new ATOM 0 HD21 LEU B 10 -10.203 -3.394 -5.891 1.00 51.05 H new ATOM 0 HD22 LEU B 10 -9.327 -3.603 -4.356 1.00 51.05 H new ATOM 0 HD23 LEU B 10 -8.686 -2.508 -5.605 1.00 51.05 H new ATOM 432 N PHE B 11 -6.476 -5.359 -8.663 1.00 75.53 N ATOM 433 CA PHE B 11 -6.830 -6.216 -9.788 1.00 35.01 C ATOM 434 C PHE B 11 -5.652 -7.098 -10.192 1.00 23.23 C ATOM 435 O PHE B 11 -4.899 -6.765 -11.108 1.00 35.22 O ATOM 436 CB PHE B 11 -7.280 -5.370 -10.981 1.00 51.44 C ATOM 437 CG PHE B 11 -8.732 -5.542 -11.323 1.00 40.55 C ATOM 438 CD1 PHE B 11 -9.690 -5.609 -10.324 1.00 11.42 C ATOM 439 CD2 PHE B 11 -9.140 -5.636 -12.645 1.00 41.41 C ATOM 440 CE1 PHE B 11 -11.028 -5.767 -10.636 1.00 11.25 C ATOM 441 CE2 PHE B 11 -10.476 -5.793 -12.962 1.00 1.42 C ATOM 442 CZ PHE B 11 -11.421 -5.860 -11.956 1.00 32.23 C ATOM 0 H PHE B 11 -6.438 -4.365 -8.887 1.00 75.53 H new ATOM 0 HA PHE B 11 -7.653 -6.859 -9.476 1.00 35.01 H new ATOM 0 HB2 PHE B 11 -7.088 -4.319 -10.764 1.00 51.44 H new ATOM 0 HB3 PHE B 11 -6.677 -5.632 -11.850 1.00 51.44 H new ATOM 0 HD1 PHE B 11 -9.388 -5.537 -9.290 1.00 11.42 H new ATOM 0 HD2 PHE B 11 -8.406 -5.586 -13.435 1.00 41.41 H new ATOM 0 HE1 PHE B 11 -11.765 -5.818 -9.848 1.00 11.25 H new ATOM 0 HE2 PHE B 11 -10.781 -5.863 -13.996 1.00 1.42 H new ATOM 0 HZ PHE B 11 -12.465 -5.985 -12.202 1.00 32.23 H new ATOM 452 N ARG B 12 -5.498 -8.223 -9.502 1.00 32.30 N ATOM 453 CA ARG B 12 -4.411 -9.152 -9.787 1.00 45.13 C ATOM 454 C ARG B 12 -4.267 -9.376 -11.289 1.00 33.11 C ATOM 455 O ARG B 12 -3.158 -9.520 -11.803 1.00 71.51 O ATOM 456 CB ARG B 12 -4.655 -10.487 -9.081 1.00 72.03 C ATOM 457 CG ARG B 12 -6.024 -11.085 -9.366 1.00 5.14 C ATOM 458 CD ARG B 12 -6.297 -12.294 -8.485 1.00 53.53 C ATOM 459 NE ARG B 12 -6.945 -13.374 -9.225 1.00 42.11 N ATOM 460 CZ ARG B 12 -8.221 -13.350 -9.594 1.00 34.22 C ATOM 461 NH1 ARG B 12 -8.981 -12.306 -9.296 1.00 44.11 N ATOM 462 NH2 ARG B 12 -8.738 -14.371 -10.265 1.00 11.21 N ATOM 0 H ARG B 12 -6.112 -8.513 -8.741 1.00 32.30 H new ATOM 0 HA ARG B 12 -3.485 -8.715 -9.413 1.00 45.13 H new ATOM 0 HB2 ARG B 12 -3.887 -11.197 -9.388 1.00 72.03 H new ATOM 0 HB3 ARG B 12 -4.546 -10.345 -8.006 1.00 72.03 H new ATOM 0 HG2 ARG B 12 -6.793 -10.331 -9.200 1.00 5.14 H new ATOM 0 HG3 ARG B 12 -6.084 -11.376 -10.415 1.00 5.14 H new ATOM 0 HD2 ARG B 12 -5.359 -12.655 -8.064 1.00 53.53 H new ATOM 0 HD3 ARG B 12 -6.929 -11.998 -7.648 1.00 53.53 H new ATOM 0 HE ARG B 12 -6.387 -14.191 -9.472 1.00 42.11 H new ATOM 0 HH11 ARG B 12 -8.587 -11.518 -8.782 1.00 44.11 H new ATOM 0 HH12 ARG B 12 -9.960 -12.290 -9.581 1.00 44.11 H new ATOM 0 HH21 ARG B 12 -8.156 -15.175 -10.498 1.00 11.21 H new ATOM 0 HH22 ARG B 12 -9.718 -14.352 -10.548 1.00 11.21 H new ATOM 476 N LYS B 13 -5.397 -9.406 -11.989 1.00 41.31 N ATOM 477 CA LYS B 13 -5.398 -9.613 -13.432 1.00 65.22 C ATOM 478 C LYS B 13 -4.789 -8.414 -14.153 1.00 35.25 C ATOM 479 O LYS B 13 -3.977 -8.574 -15.065 1.00 72.52 O ATOM 480 CB LYS B 13 -6.825 -9.850 -13.932 1.00 72.13 C ATOM 481 CG LYS B 13 -7.101 -11.292 -14.320 1.00 33.41 C ATOM 482 CD LYS B 13 -8.050 -11.380 -15.503 1.00 52.13 C ATOM 483 CE LYS B 13 -8.495 -12.812 -15.757 1.00 4.11 C ATOM 484 NZ LYS B 13 -7.535 -13.544 -16.629 1.00 51.24 N ATOM 0 H LYS B 13 -6.324 -9.289 -11.579 1.00 41.31 H new ATOM 0 HA LYS B 13 -4.792 -10.493 -13.649 1.00 65.22 H new ATOM 0 HB2 LYS B 13 -7.528 -9.551 -13.155 1.00 72.13 H new ATOM 0 HB3 LYS B 13 -7.011 -9.209 -14.794 1.00 72.13 H new ATOM 0 HG2 LYS B 13 -6.163 -11.789 -14.567 1.00 33.41 H new ATOM 0 HG3 LYS B 13 -7.528 -11.823 -13.469 1.00 33.41 H new ATOM 0 HD2 LYS B 13 -8.923 -10.754 -15.317 1.00 52.13 H new ATOM 0 HD3 LYS B 13 -7.560 -10.987 -16.394 1.00 52.13 H new ATOM 0 HE2 LYS B 13 -8.594 -13.336 -14.806 1.00 4.11 H new ATOM 0 HE3 LYS B 13 -9.480 -12.809 -16.224 1.00 4.11 H new ATOM 0 HZ1 LYS B 13 -7.873 -14.516 -16.779 1.00 51.24 H new ATOM 0 HZ2 LYS B 13 -7.459 -13.059 -17.546 1.00 51.24 H new ATOM 0 HZ3 LYS B 13 -6.601 -13.569 -16.172 1.00 51.24 H new ATOM 498 N LEU B 14 -5.183 -7.216 -13.738 1.00 21.24 N ATOM 499 CA LEU B 14 -4.673 -5.991 -14.344 1.00 62.04 C ATOM 500 C LEU B 14 -3.886 -5.168 -13.329 1.00 53.11 C ATOM 501 O LEU B 14 -4.171 -3.989 -13.113 1.00 2.52 O ATOM 502 CB LEU B 14 -5.827 -5.158 -14.907 1.00 4.44 C ATOM 503 CG LEU B 14 -5.510 -4.323 -16.147 1.00 70.22 C ATOM 504 CD1 LEU B 14 -6.351 -4.780 -17.328 1.00 12.01 C ATOM 505 CD2 LEU B 14 -5.738 -2.845 -15.867 1.00 40.35 C ATOM 0 H LEU B 14 -5.854 -7.066 -12.984 1.00 21.24 H new ATOM 0 HA LEU B 14 -4.003 -6.269 -15.157 1.00 62.04 H new ATOM 0 HB2 LEU B 14 -6.650 -5.831 -15.147 1.00 4.44 H new ATOM 0 HB3 LEU B 14 -6.181 -4.488 -14.123 1.00 4.44 H new ATOM 0 HG LEU B 14 -4.459 -4.467 -16.399 1.00 70.22 H new ATOM 0 HD11 LEU B 14 -6.111 -4.174 -18.202 1.00 12.01 H new ATOM 0 HD12 LEU B 14 -6.138 -5.827 -17.543 1.00 12.01 H new ATOM 0 HD13 LEU B 14 -7.408 -4.667 -17.087 1.00 12.01 H new ATOM 0 HD21 LEU B 14 -5.507 -2.266 -16.761 1.00 40.35 H new ATOM 0 HD22 LEU B 14 -6.779 -2.684 -15.589 1.00 40.35 H new ATOM 0 HD23 LEU B 14 -5.091 -2.525 -15.050 1.00 40.35 H new ATOM 517 N THR B 15 -2.891 -5.796 -12.710 1.00 21.21 N ATOM 518 CA THR B 15 -2.061 -5.123 -11.719 1.00 4.21 C ATOM 519 C THR B 15 -1.003 -4.252 -12.388 1.00 3.32 C ATOM 520 O THR B 15 -0.173 -4.745 -13.153 1.00 51.54 O ATOM 521 CB THR B 15 -1.366 -6.134 -10.788 1.00 24.41 C ATOM 522 OG1 THR B 15 -1.213 -7.390 -11.457 1.00 30.02 O ATOM 523 CG2 THR B 15 -2.163 -6.329 -9.507 1.00 71.14 C ATOM 0 H THR B 15 -2.641 -6.770 -12.878 1.00 21.21 H new ATOM 0 HA THR B 15 -2.724 -4.493 -11.127 1.00 4.21 H new ATOM 0 HB THR B 15 -0.384 -5.739 -10.528 1.00 24.41 H new ATOM 0 HG1 THR B 15 -2.041 -7.908 -11.375 1.00 30.02 H new ATOM 0 HG21 THR B 15 -1.652 -7.047 -8.866 1.00 71.14 H new ATOM 0 HG22 THR B 15 -2.252 -5.376 -8.985 1.00 71.14 H new ATOM 0 HG23 THR B 15 -3.157 -6.703 -9.751 1.00 71.14 H new ATOM 531 N HIS B 16 -1.036 -2.957 -12.093 1.00 63.33 N ATOM 532 CA HIS B 16 -0.078 -2.018 -12.665 1.00 60.32 C ATOM 533 C HIS B 16 1.262 -2.101 -11.942 1.00 32.14 C ATOM 534 O HIS B 16 1.410 -1.596 -10.829 1.00 32.15 O ATOM 535 CB HIS B 16 -0.623 -0.591 -12.591 1.00 20.11 C ATOM 536 CG HIS B 16 -2.100 -0.502 -12.818 1.00 40.13 C ATOM 537 ND1 HIS B 16 -2.664 -0.387 -14.072 1.00 4.31 N ATOM 538 CD2 HIS B 16 -3.133 -0.514 -11.943 1.00 61.54 C ATOM 539 CE1 HIS B 16 -3.979 -0.330 -13.957 1.00 11.31 C ATOM 540 NE2 HIS B 16 -4.289 -0.405 -12.676 1.00 60.12 N ATOM 0 H HIS B 16 -1.716 -2.534 -11.461 1.00 63.33 H new ATOM 0 HA HIS B 16 0.076 -2.286 -13.710 1.00 60.32 H new ATOM 0 HB2 HIS B 16 -0.388 -0.171 -11.613 1.00 20.11 H new ATOM 0 HB3 HIS B 16 -0.112 0.023 -13.332 1.00 20.11 H new ATOM 0 HD2 HIS B 16 -3.061 -0.594 -10.868 1.00 61.54 H new ATOM 0 HE1 HIS B 16 -4.681 -0.238 -14.772 1.00 11.31 H new ATOM 0 HE2 HIS B 16 -5.234 -0.385 -12.293 1.00 60.12 H new ATOM 548 N ARG B 17 2.235 -2.742 -12.581 1.00 23.33 N ATOM 549 CA ARG B 17 3.563 -2.892 -11.997 1.00 34.45 C ATOM 550 C ARG B 17 4.217 -1.532 -11.773 1.00 52.33 C ATOM 551 O ARG B 17 5.190 -1.414 -11.028 1.00 63.41 O ATOM 552 CB ARG B 17 4.448 -3.752 -12.903 1.00 71.02 C ATOM 553 CG ARG B 17 4.028 -5.212 -12.956 1.00 71.11 C ATOM 554 CD ARG B 17 4.582 -5.906 -14.189 1.00 35.54 C ATOM 555 NE ARG B 17 3.524 -6.466 -15.026 1.00 43.02 N ATOM 556 CZ ARG B 17 3.748 -7.294 -16.040 1.00 51.33 C ATOM 557 NH1 ARG B 17 4.987 -7.657 -16.342 1.00 15.42 N ATOM 558 NH2 ARG B 17 2.732 -7.761 -16.754 1.00 5.53 N ATOM 0 H ARG B 17 2.129 -3.166 -13.503 1.00 23.33 H new ATOM 0 HA ARG B 17 3.453 -3.386 -11.032 1.00 34.45 H new ATOM 0 HB2 ARG B 17 4.429 -3.340 -13.912 1.00 71.02 H new ATOM 0 HB3 ARG B 17 5.479 -3.692 -12.553 1.00 71.02 H new ATOM 0 HG2 ARG B 17 4.378 -5.725 -12.060 1.00 71.11 H new ATOM 0 HG3 ARG B 17 2.940 -5.279 -12.957 1.00 71.11 H new ATOM 0 HD2 ARG B 17 5.167 -5.195 -14.772 1.00 35.54 H new ATOM 0 HD3 ARG B 17 5.261 -6.702 -13.882 1.00 35.54 H new ATOM 0 HE ARG B 17 2.559 -6.207 -14.820 1.00 43.02 H new ATOM 0 HH11 ARG B 17 5.771 -7.300 -15.795 1.00 15.42 H new ATOM 0 HH12 ARG B 17 5.157 -8.293 -17.121 1.00 15.42 H new ATOM 0 HH21 ARG B 17 1.777 -7.484 -16.524 1.00 5.53 H new ATOM 0 HH22 ARG B 17 2.905 -8.397 -17.533 1.00 5.53 H new ATOM 572 N LEU B 18 3.676 -0.507 -12.423 1.00 14.31 N ATOM 573 CA LEU B 18 4.205 0.845 -12.296 1.00 65.42 C ATOM 574 C LEU B 18 3.570 1.570 -11.114 1.00 43.04 C ATOM 575 O LEU B 18 3.741 2.779 -10.948 1.00 54.32 O ATOM 576 CB LEU B 18 3.961 1.634 -13.584 1.00 2.24 C ATOM 577 CG LEU B 18 2.541 1.573 -14.148 1.00 35.01 C ATOM 578 CD1 LEU B 18 1.946 2.968 -14.250 1.00 45.25 C ATOM 579 CD2 LEU B 18 2.537 0.890 -15.509 1.00 23.25 C ATOM 0 H LEU B 18 2.871 -0.588 -13.044 1.00 14.31 H new ATOM 0 HA LEU B 18 5.278 0.773 -12.120 1.00 65.42 H new ATOM 0 HB2 LEU B 18 4.213 2.678 -13.400 1.00 2.24 H new ATOM 0 HB3 LEU B 18 4.649 1.269 -14.346 1.00 2.24 H new ATOM 0 HG LEU B 18 1.925 0.987 -13.466 1.00 35.01 H new ATOM 0 HD11 LEU B 18 0.935 2.904 -14.653 1.00 45.25 H new ATOM 0 HD12 LEU B 18 1.913 3.423 -13.260 1.00 45.25 H new ATOM 0 HD13 LEU B 18 2.562 3.579 -14.910 1.00 45.25 H new ATOM 0 HD21 LEU B 18 1.518 0.855 -15.896 1.00 23.25 H new ATOM 0 HD22 LEU B 18 3.168 1.450 -16.199 1.00 23.25 H new ATOM 0 HD23 LEU B 18 2.922 -0.125 -15.408 1.00 23.25 H new ATOM 591 N PHE B 19 2.837 0.824 -10.293 1.00 21.12 N ATOM 592 CA PHE B 19 2.176 1.395 -9.125 1.00 24.24 C ATOM 593 C PHE B 19 2.658 0.721 -7.844 1.00 4.04 C ATOM 594 O PHE B 19 2.432 1.222 -6.743 1.00 54.44 O ATOM 595 CB PHE B 19 0.659 1.252 -9.250 1.00 51.13 C ATOM 596 CG PHE B 19 -0.020 2.488 -9.767 1.00 24.21 C ATOM 597 CD1 PHE B 19 -0.349 3.524 -8.907 1.00 21.21 C ATOM 598 CD2 PHE B 19 -0.329 2.615 -11.111 1.00 24.14 C ATOM 599 CE1 PHE B 19 -0.973 4.664 -9.378 1.00 40.11 C ATOM 600 CE2 PHE B 19 -0.953 3.753 -11.588 1.00 32.44 C ATOM 601 CZ PHE B 19 -1.276 4.778 -10.721 1.00 43.42 C ATOM 0 H PHE B 19 2.686 -0.177 -10.415 1.00 21.12 H new ATOM 0 HA PHE B 19 2.431 2.454 -9.076 1.00 24.24 H new ATOM 0 HB2 PHE B 19 0.434 0.419 -9.916 1.00 51.13 H new ATOM 0 HB3 PHE B 19 0.244 1.001 -8.274 1.00 51.13 H new ATOM 0 HD1 PHE B 19 -0.115 3.440 -7.856 1.00 21.21 H new ATOM 0 HD2 PHE B 19 -0.080 1.816 -11.794 1.00 24.14 H new ATOM 0 HE1 PHE B 19 -1.223 5.464 -8.697 1.00 40.11 H new ATOM 0 HE2 PHE B 19 -1.188 3.840 -12.639 1.00 32.44 H new ATOM 0 HZ PHE B 19 -1.764 5.667 -11.092 1.00 43.42 H new ATOM 611 N ARG B 20 3.325 -0.419 -7.997 1.00 64.12 N ATOM 612 CA ARG B 20 3.838 -1.163 -6.852 1.00 74.41 C ATOM 613 C ARG B 20 5.357 -1.286 -6.921 1.00 11.34 C ATOM 614 O ARG B 20 6.003 -1.672 -5.946 1.00 71.50 O ATOM 615 CB ARG B 20 3.204 -2.554 -6.797 1.00 35.41 C ATOM 616 CG ARG B 20 3.706 -3.496 -7.879 1.00 34.41 C ATOM 617 CD ARG B 20 2.644 -4.510 -8.272 1.00 54.13 C ATOM 618 NE ARG B 20 2.537 -5.595 -7.300 1.00 40.04 N ATOM 619 CZ ARG B 20 1.861 -6.717 -7.521 1.00 61.53 C ATOM 620 NH1 ARG B 20 1.237 -6.901 -8.677 1.00 44.11 N ATOM 621 NH2 ARG B 20 1.810 -7.657 -6.587 1.00 43.04 N ATOM 0 H ARG B 20 3.523 -0.847 -8.901 1.00 64.12 H new ATOM 0 HA ARG B 20 3.576 -0.616 -5.946 1.00 74.41 H new ATOM 0 HB2 ARG B 20 3.403 -2.996 -5.821 1.00 35.41 H new ATOM 0 HB3 ARG B 20 2.122 -2.455 -6.887 1.00 35.41 H new ATOM 0 HG2 ARG B 20 4.002 -2.920 -8.756 1.00 34.41 H new ATOM 0 HG3 ARG B 20 4.595 -4.018 -7.525 1.00 34.41 H new ATOM 0 HD2 ARG B 20 1.680 -4.009 -8.363 1.00 54.13 H new ATOM 0 HD3 ARG B 20 2.882 -4.923 -9.252 1.00 54.13 H new ATOM 0 HE ARG B 20 3.007 -5.485 -6.402 1.00 40.04 H new ATOM 0 HH11 ARG B 20 1.276 -6.180 -9.398 1.00 44.11 H new ATOM 0 HH12 ARG B 20 0.718 -7.763 -8.845 1.00 44.11 H new ATOM 0 HH21 ARG B 20 2.290 -7.519 -5.698 1.00 43.04 H new ATOM 0 HH22 ARG B 20 1.291 -8.518 -6.758 1.00 43.04 H new ATOM 635 N ARG B 21 5.921 -0.957 -8.078 1.00 53.13 N ATOM 636 CA ARG B 21 7.364 -1.033 -8.274 1.00 60.44 C ATOM 637 C ARG B 21 8.092 -0.088 -7.324 1.00 40.03 C ATOM 638 O ARG B 21 8.991 -0.498 -6.592 1.00 12.34 O ATOM 639 CB ARG B 21 7.721 -0.693 -9.723 1.00 2.22 C ATOM 640 CG ARG B 21 8.008 -1.913 -10.582 1.00 50.43 C ATOM 641 CD ARG B 21 8.177 -1.537 -12.045 1.00 53.25 C ATOM 642 NE ARG B 21 8.289 -2.713 -12.905 1.00 44.51 N ATOM 643 CZ ARG B 21 9.405 -3.420 -13.040 1.00 45.04 C ATOM 644 NH1 ARG B 21 10.499 -3.072 -12.376 1.00 22.23 N ATOM 645 NH2 ARG B 21 9.429 -4.477 -13.840 1.00 13.13 N ATOM 0 H ARG B 21 5.401 -0.635 -8.894 1.00 53.13 H new ATOM 0 HA ARG B 21 7.682 -2.053 -8.058 1.00 60.44 H new ATOM 0 HB2 ARG B 21 6.900 -0.131 -10.168 1.00 2.22 H new ATOM 0 HB3 ARG B 21 8.594 -0.041 -9.730 1.00 2.22 H new ATOM 0 HG2 ARG B 21 8.912 -2.406 -10.225 1.00 50.43 H new ATOM 0 HG3 ARG B 21 7.193 -2.630 -10.481 1.00 50.43 H new ATOM 0 HD2 ARG B 21 7.327 -0.934 -12.365 1.00 53.25 H new ATOM 0 HD3 ARG B 21 9.067 -0.918 -12.159 1.00 53.25 H new ATOM 0 HE ARG B 21 7.465 -3.007 -13.430 1.00 44.51 H new ATOM 0 HH11 ARG B 21 10.485 -2.259 -11.760 1.00 22.23 H new ATOM 0 HH12 ARG B 21 11.355 -3.617 -12.482 1.00 22.23 H new ATOM 0 HH21 ARG B 21 8.590 -4.748 -14.353 1.00 13.13 H new ATOM 0 HH22 ARG B 21 10.287 -5.019 -13.943 1.00 13.13 H new ATOM 659 N ASN B 22 7.696 1.181 -7.341 1.00 33.42 N ATOM 660 CA ASN B 22 8.312 2.186 -6.481 1.00 20.14 C ATOM 661 C ASN B 22 7.276 2.824 -5.561 1.00 13.51 C ATOM 662 O ASN B 22 7.565 3.136 -4.405 1.00 53.33 O ATOM 663 CB ASN B 22 8.992 3.264 -7.327 1.00 73.44 C ATOM 664 CG ASN B 22 10.431 2.919 -7.657 1.00 61.34 C ATOM 665 OD1 ASN B 22 10.738 1.793 -8.044 1.00 75.30 O ATOM 666 ND2 ASN B 22 11.322 3.893 -7.504 1.00 41.11 N ATOM 0 H ASN B 22 6.952 1.538 -7.940 1.00 33.42 H new ATOM 0 HA ASN B 22 9.062 1.690 -5.865 1.00 20.14 H new ATOM 0 HB2 ASN B 22 8.433 3.402 -8.253 1.00 73.44 H new ATOM 0 HB3 ASN B 22 8.962 4.214 -6.793 1.00 73.44 H new ATOM 0 HD21 ASN B 22 12.306 3.721 -7.710 1.00 41.11 H new ATOM 0 HD22 ASN B 22 11.022 4.813 -7.180 1.00 41.11 H new ATOM 673 N PHE B 23 6.068 3.012 -6.081 1.00 62.21 N ATOM 674 CA PHE B 23 4.988 3.613 -5.306 1.00 73.05 C ATOM 675 C PHE B 23 4.392 2.603 -4.330 1.00 54.55 C ATOM 676 O PHE B 23 3.530 2.941 -3.520 1.00 15.15 O ATOM 677 CB PHE B 23 3.897 4.144 -6.239 1.00 0.34 C ATOM 678 CG PHE B 23 4.424 5.012 -7.344 1.00 71.31 C ATOM 679 CD1 PHE B 23 4.943 6.267 -7.069 1.00 74.33 C ATOM 680 CD2 PHE B 23 4.400 4.575 -8.659 1.00 1.14 C ATOM 681 CE1 PHE B 23 5.429 7.070 -8.085 1.00 22.12 C ATOM 682 CE2 PHE B 23 4.885 5.372 -9.678 1.00 72.02 C ATOM 683 CZ PHE B 23 5.399 6.622 -9.391 1.00 52.25 C ATOM 0 H PHE B 23 5.812 2.757 -7.035 1.00 62.21 H new ATOM 0 HA PHE B 23 5.403 4.443 -4.734 1.00 73.05 H new ATOM 0 HB2 PHE B 23 3.361 3.301 -6.674 1.00 0.34 H new ATOM 0 HB3 PHE B 23 3.175 4.713 -5.654 1.00 0.34 H new ATOM 0 HD1 PHE B 23 4.968 6.622 -6.049 1.00 74.33 H new ATOM 0 HD2 PHE B 23 3.997 3.600 -8.890 1.00 1.14 H new ATOM 0 HE1 PHE B 23 5.831 8.046 -7.857 1.00 22.12 H new ATOM 0 HE2 PHE B 23 4.862 5.018 -10.698 1.00 72.02 H new ATOM 0 HZ PHE B 23 5.777 7.247 -10.186 1.00 52.25 H new ATOM 693 N GLY B 24 4.857 1.360 -4.416 1.00 64.52 N ATOM 694 CA GLY B 24 4.359 0.319 -3.536 1.00 23.42 C ATOM 695 C GLY B 24 5.262 0.089 -2.340 1.00 22.44 C ATOM 696 O GLY B 24 4.887 -0.604 -1.394 1.00 71.40 O ATOM 0 H GLY B 24 5.570 1.056 -5.079 1.00 64.52 H new ATOM 0 HA2 GLY B 24 3.362 0.588 -3.188 1.00 23.42 H new ATOM 0 HA3 GLY B 24 4.261 -0.610 -4.097 1.00 23.42 H new ATOM 700 N TYR B 25 6.456 0.670 -2.383 1.00 24.11 N ATOM 701 CA TYR B 25 7.417 0.522 -1.296 1.00 1.12 C ATOM 702 C TYR B 25 6.778 0.863 0.046 1.00 5.45 C ATOM 703 O TYR B 25 7.134 0.295 1.080 1.00 32.35 O ATOM 704 CB TYR B 25 8.633 1.417 -1.537 1.00 64.30 C ATOM 705 CG TYR B 25 9.863 0.661 -1.985 1.00 24.15 C ATOM 706 CD1 TYR B 25 10.554 -0.164 -1.104 1.00 72.44 C ATOM 707 CD2 TYR B 25 10.336 0.772 -3.286 1.00 34.12 C ATOM 708 CE1 TYR B 25 11.679 -0.857 -1.509 1.00 54.12 C ATOM 709 CE2 TYR B 25 11.459 0.081 -3.699 1.00 32.31 C ATOM 710 CZ TYR B 25 12.127 -0.731 -2.808 1.00 12.24 C ATOM 711 OH TYR B 25 13.247 -1.419 -3.215 1.00 13.44 O ATOM 0 H TYR B 25 6.781 1.247 -3.158 1.00 24.11 H new ATOM 0 HA TYR B 25 7.740 -0.519 -1.270 1.00 1.12 H new ATOM 0 HB2 TYR B 25 8.381 2.163 -2.291 1.00 64.30 H new ATOM 0 HB3 TYR B 25 8.863 1.957 -0.619 1.00 64.30 H new ATOM 0 HD1 TYR B 25 10.206 -0.265 -0.087 1.00 72.44 H new ATOM 0 HD2 TYR B 25 9.817 1.409 -3.987 1.00 34.12 H new ATOM 0 HE1 TYR B 25 12.205 -1.494 -0.813 1.00 54.12 H new ATOM 0 HE2 TYR B 25 11.812 0.177 -4.715 1.00 32.31 H new ATOM 0 HH TYR B 25 13.428 -1.222 -4.158 1.00 13.44 H new ATOM 721 N THR B 26 5.831 1.796 0.025 1.00 32.11 N ATOM 722 CA THR B 26 5.142 2.214 1.238 1.00 63.22 C ATOM 723 C THR B 26 4.338 1.066 1.837 1.00 4.01 C ATOM 724 O THR B 26 3.438 0.523 1.195 1.00 53.10 O ATOM 725 CB THR B 26 4.198 3.401 0.967 1.00 41.42 C ATOM 726 OG1 THR B 26 4.381 3.877 -0.371 1.00 42.24 O ATOM 727 CG2 THR B 26 4.453 4.531 1.953 1.00 64.41 C ATOM 0 H THR B 26 5.524 2.277 -0.821 1.00 32.11 H new ATOM 0 HA THR B 26 5.910 2.524 1.947 1.00 63.22 H new ATOM 0 HB THR B 26 3.171 3.056 1.092 1.00 41.42 H new ATOM 0 HG1 THR B 26 3.510 3.951 -0.814 1.00 42.24 H new ATOM 0 HG21 THR B 26 3.775 5.358 1.742 1.00 64.41 H new ATOM 0 HG22 THR B 26 4.284 4.173 2.968 1.00 64.41 H new ATOM 0 HG23 THR B 26 5.483 4.873 1.856 1.00 64.41 H new ATOM 735 N LEU B 27 4.666 0.701 3.072 1.00 73.25 N ATOM 736 CA LEU B 27 3.973 -0.383 3.760 1.00 72.51 C ATOM 737 C LEU B 27 2.720 0.131 4.460 1.00 4.43 C ATOM 738 O LEU B 27 1.725 -0.584 4.577 1.00 54.40 O ATOM 739 CB LEU B 27 4.904 -1.047 4.775 1.00 35.14 C ATOM 740 CG LEU B 27 6.052 -1.873 4.193 1.00 32.31 C ATOM 741 CD1 LEU B 27 7.264 -1.825 5.110 1.00 60.15 C ATOM 742 CD2 LEU B 27 5.611 -3.312 3.965 1.00 52.15 C ATOM 0 H LEU B 27 5.408 1.140 3.617 1.00 73.25 H new ATOM 0 HA LEU B 27 3.674 -1.121 3.016 1.00 72.51 H new ATOM 0 HB2 LEU B 27 5.328 -0.270 5.411 1.00 35.14 H new ATOM 0 HB3 LEU B 27 4.306 -1.694 5.417 1.00 35.14 H new ATOM 0 HG LEU B 27 6.332 -1.442 3.232 1.00 32.31 H new ATOM 0 HD11 LEU B 27 8.070 -2.419 4.679 1.00 60.15 H new ATOM 0 HD12 LEU B 27 7.594 -0.792 5.223 1.00 60.15 H new ATOM 0 HD13 LEU B 27 6.998 -2.230 6.086 1.00 60.15 H new ATOM 0 HD21 LEU B 27 6.440 -3.885 3.551 1.00 52.15 H new ATOM 0 HD22 LEU B 27 5.303 -3.753 4.913 1.00 52.15 H new ATOM 0 HD23 LEU B 27 4.773 -3.330 3.268 1.00 52.15 H new