USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=9 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 Single : A 1 VAL N :NH3+ -162:sc= -0.0943 (180deg=-0.661) USER MOD Single : A 6 LYS NZ :NH3+ -123:sc= -0.29 (180deg=-3.72!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= -0.981 (180deg=-0.981) 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 137:sc= 0.378 USER MOD Single : B 6 THR OG1 : rot 171:sc= 0.0113 USER MOD Single : B 8 HIS : no HD1:sc= 0 X(o=0,f=-0.00095) USER MOD Single : B 9 ASN : amide:sc= -0.326 K(o=-0.33,f=-2.2!) USER MOD Single : B 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 15 THR OG1 : rot 54:sc= -0.268 USER MOD Single : B 16 HIS : no HD1:sc= -0.461 X(o=-0.46,f=-0.032) USER MOD Single : B 22 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 25 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 THR OG1 : rot 180:sc= 0.19 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -0.811 14.310 2.188 1.00 3.00 N ATOM 2 CA VAL A 1 -0.974 15.181 1.029 1.00 12.15 C ATOM 3 C VAL A 1 -1.000 14.375 -0.264 1.00 12.42 C ATOM 4 O VAL A 1 -0.353 13.334 -0.372 1.00 23.42 O ATOM 5 CB VAL A 1 0.157 16.224 0.949 1.00 34.41 C ATOM 6 CG1 VAL A 1 -0.124 17.231 -0.156 1.00 14.40 C ATOM 7 CG2 VAL A 1 0.331 16.925 2.288 1.00 53.03 C ATOM 0 H1 VAL A 1 -1.096 14.820 3.048 1.00 3.00 H new ATOM 0 H2 VAL A 1 -1.406 13.465 2.073 1.00 3.00 H new ATOM 0 H3 VAL A 1 0.185 14.024 2.270 1.00 3.00 H new ATOM 0 HA VAL A 1 -1.926 15.697 1.151 1.00 12.15 H new ATOM 0 HB VAL A 1 1.087 15.708 0.711 1.00 34.41 H new ATOM 0 HG11 VAL A 1 0.685 17.960 -0.198 1.00 14.40 H new ATOM 0 HG12 VAL A 1 -0.195 16.712 -1.112 1.00 14.40 H new ATOM 0 HG13 VAL A 1 -1.064 17.743 0.049 1.00 14.40 H new ATOM 0 HG21 VAL A 1 1.134 17.658 2.213 1.00 53.03 H new ATOM 0 HG22 VAL A 1 -0.597 17.429 2.558 1.00 53.03 H new ATOM 0 HG23 VAL A 1 0.581 16.190 3.054 1.00 53.03 H new ATOM 17 N ALA A 2 -1.752 14.865 -1.244 1.00 20.42 N ATOM 18 CA ALA A 2 -1.861 14.192 -2.532 1.00 23.12 C ATOM 19 C ALA A 2 -0.677 14.533 -3.431 1.00 63.14 C ATOM 20 O ALA A 2 -0.798 15.341 -4.353 1.00 20.33 O ATOM 21 CB ALA A 2 -3.169 14.565 -3.214 1.00 11.21 C ATOM 0 H ALA A 2 -2.295 15.726 -1.170 1.00 20.42 H new ATOM 0 HA ALA A 2 -1.851 13.117 -2.354 1.00 23.12 H new ATOM 0 HB1 ALA A 2 -3.237 14.055 -4.175 1.00 11.21 H new ATOM 0 HB2 ALA A 2 -4.006 14.265 -2.584 1.00 11.21 H new ATOM 0 HB3 ALA A 2 -3.202 15.643 -3.372 1.00 11.21 H new ATOM 27 N ARG A 3 0.465 13.913 -3.158 1.00 42.53 N ATOM 28 CA ARG A 3 1.672 14.152 -3.942 1.00 73.41 C ATOM 29 C ARG A 3 2.162 12.863 -4.593 1.00 71.10 C ATOM 30 O ARG A 3 2.922 12.894 -5.560 1.00 12.52 O ATOM 31 CB ARG A 3 2.772 14.740 -3.056 1.00 71.23 C ATOM 32 CG ARG A 3 3.498 13.702 -2.216 1.00 35.41 C ATOM 33 CD ARG A 3 4.324 14.352 -1.118 1.00 30.30 C ATOM 34 NE ARG A 3 5.011 13.363 -0.292 1.00 12.04 N ATOM 35 CZ ARG A 3 6.044 13.651 0.492 1.00 13.14 C ATOM 36 NH1 ARG A 3 6.507 14.892 0.557 1.00 63.31 N ATOM 37 NH2 ARG A 3 6.617 12.696 1.214 1.00 21.14 N ATOM 0 H ARG A 3 0.581 13.241 -2.400 1.00 42.53 H new ATOM 0 HA ARG A 3 1.429 14.865 -4.729 1.00 73.41 H new ATOM 0 HB2 ARG A 3 3.496 15.257 -3.686 1.00 71.23 H new ATOM 0 HB3 ARG A 3 2.334 15.488 -2.395 1.00 71.23 H new ATOM 0 HG2 ARG A 3 2.773 13.020 -1.772 1.00 35.41 H new ATOM 0 HG3 ARG A 3 4.147 13.104 -2.856 1.00 35.41 H new ATOM 0 HD2 ARG A 3 5.057 15.023 -1.565 1.00 30.30 H new ATOM 0 HD3 ARG A 3 3.675 14.962 -0.489 1.00 30.30 H new ATOM 0 HE ARG A 3 4.680 12.399 -0.318 1.00 12.04 H new ATOM 0 HH11 ARG A 3 6.070 15.629 0.004 1.00 63.31 H new ATOM 0 HH12 ARG A 3 7.300 15.109 1.160 1.00 63.31 H new ATOM 0 HH21 ARG A 3 6.264 11.740 1.167 1.00 21.14 H new ATOM 0 HH22 ARG A 3 7.410 12.918 1.816 1.00 21.14 H new ATOM 51 N GLY A 4 1.722 11.730 -4.054 1.00 23.42 N ATOM 52 CA GLY A 4 2.127 10.445 -4.595 1.00 41.32 C ATOM 53 C GLY A 4 1.627 10.227 -6.009 1.00 63.35 C ATOM 54 O GLY A 4 2.138 9.371 -6.732 1.00 54.25 O ATOM 0 H GLY A 4 1.093 11.679 -3.253 1.00 23.42 H new ATOM 0 HA2 GLY A 4 3.215 10.376 -4.583 1.00 41.32 H new ATOM 0 HA3 GLY A 4 1.750 9.649 -3.953 1.00 41.32 H new ATOM 58 N TRP A 5 0.624 11.002 -6.406 1.00 63.44 N ATOM 59 CA TRP A 5 0.052 10.889 -7.744 1.00 15.32 C ATOM 60 C TRP A 5 0.129 12.220 -8.483 1.00 14.24 C ATOM 61 O TRP A 5 -0.338 12.341 -9.615 1.00 61.02 O ATOM 62 CB TRP A 5 -1.401 10.421 -7.661 1.00 23.31 C ATOM 63 CG TRP A 5 -1.763 9.834 -6.330 1.00 40.43 C ATOM 64 CD1 TRP A 5 -1.285 8.674 -5.790 1.00 33.24 C ATOM 65 CD2 TRP A 5 -2.677 10.378 -5.373 1.00 72.21 C ATOM 66 NE1 TRP A 5 -1.850 8.465 -4.554 1.00 1.01 N ATOM 67 CE2 TRP A 5 -2.706 9.496 -4.275 1.00 42.22 C ATOM 68 CE3 TRP A 5 -3.474 11.526 -5.336 1.00 51.42 C ATOM 69 CZ2 TRP A 5 -3.501 9.728 -3.156 1.00 53.41 C ATOM 70 CZ3 TRP A 5 -4.263 11.754 -4.225 1.00 53.21 C ATOM 71 CH2 TRP A 5 -4.271 10.859 -3.147 1.00 54.13 C ATOM 0 H TRP A 5 0.190 11.716 -5.821 1.00 63.44 H new ATOM 0 HA TRP A 5 0.633 10.153 -8.300 1.00 15.32 H new ATOM 0 HB2 TRP A 5 -2.059 11.265 -7.869 1.00 23.31 H new ATOM 0 HB3 TRP A 5 -1.581 9.678 -8.438 1.00 23.31 H new ATOM 0 HD1 TRP A 5 -0.569 8.018 -6.264 1.00 33.24 H new ATOM 0 HE1 TRP A 5 -1.662 7.670 -3.943 1.00 1.01 H new ATOM 0 HE3 TRP A 5 -3.473 12.222 -6.161 1.00 51.42 H new ATOM 0 HZ2 TRP A 5 -3.510 9.039 -2.324 1.00 53.41 H new ATOM 0 HZ3 TRP A 5 -4.884 12.637 -4.187 1.00 53.21 H new ATOM 0 HH2 TRP A 5 -4.897 11.066 -2.292 1.00 54.13 H new ATOM 82 N LYS A 6 0.721 13.218 -7.836 1.00 43.42 N ATOM 83 CA LYS A 6 0.862 14.541 -8.432 1.00 62.33 C ATOM 84 C LYS A 6 2.332 14.916 -8.586 1.00 52.33 C ATOM 85 O LYS A 6 2.666 15.899 -9.249 1.00 31.21 O ATOM 86 CB LYS A 6 0.144 15.587 -7.577 1.00 51.33 C ATOM 87 CG LYS A 6 -1.341 15.701 -7.872 1.00 64.34 C ATOM 88 CD LYS A 6 -2.063 14.389 -7.616 1.00 13.24 C ATOM 89 CE LYS A 6 -3.565 14.592 -7.501 1.00 73.01 C ATOM 90 NZ LYS A 6 -3.930 15.354 -6.274 1.00 32.42 N ATOM 0 H LYS A 6 1.111 13.135 -6.897 1.00 43.42 H new ATOM 0 HA LYS A 6 0.407 14.516 -9.422 1.00 62.33 H new ATOM 0 HB2 LYS A 6 0.278 15.337 -6.524 1.00 51.33 H new ATOM 0 HB3 LYS A 6 0.613 16.558 -7.737 1.00 51.33 H new ATOM 0 HG2 LYS A 6 -1.777 16.484 -7.252 1.00 64.34 H new ATOM 0 HG3 LYS A 6 -1.485 16.000 -8.910 1.00 64.34 H new ATOM 0 HD2 LYS A 6 -1.850 13.691 -8.426 1.00 13.24 H new ATOM 0 HD3 LYS A 6 -1.685 13.937 -6.699 1.00 13.24 H new ATOM 0 HE2 LYS A 6 -3.928 15.124 -8.380 1.00 73.01 H new ATOM 0 HE3 LYS A 6 -4.062 13.622 -7.488 1.00 73.01 H new ATOM 0 HZ1 LYS A 6 -4.594 14.794 -5.702 1.00 32.42 H new ATOM 0 HZ2 LYS A 6 -3.073 15.548 -5.718 1.00 32.42 H new ATOM 0 HZ3 LYS A 6 -4.378 16.253 -6.544 1.00 32.42 H new ATOM 104 N ARG A 7 3.207 14.126 -7.972 1.00 30.43 N ATOM 105 CA ARG A 7 4.642 14.376 -8.041 1.00 23.42 C ATOM 106 C ARG A 7 5.287 13.534 -9.138 1.00 44.23 C ATOM 107 O ARG A 7 6.303 13.921 -9.716 1.00 13.32 O ATOM 108 CB ARG A 7 5.300 14.069 -6.694 1.00 72.45 C ATOM 109 CG ARG A 7 5.599 12.594 -6.485 1.00 3.32 C ATOM 110 CD ARG A 7 7.004 12.239 -6.947 1.00 45.22 C ATOM 111 NE ARG A 7 7.906 11.999 -5.824 1.00 64.20 N ATOM 112 CZ ARG A 7 9.229 12.061 -5.919 1.00 1.14 C ATOM 113 NH1 ARG A 7 9.802 12.352 -7.079 1.00 74.21 N ATOM 114 NH2 ARG A 7 9.983 11.830 -4.851 1.00 2.23 N ATOM 0 H ARG A 7 2.947 13.308 -7.421 1.00 30.43 H new ATOM 0 HA ARG A 7 4.792 15.429 -8.279 1.00 23.42 H new ATOM 0 HB2 ARG A 7 6.229 14.634 -6.616 1.00 72.45 H new ATOM 0 HB3 ARG A 7 4.647 14.416 -5.893 1.00 72.45 H new ATOM 0 HG2 ARG A 7 5.488 12.345 -5.430 1.00 3.32 H new ATOM 0 HG3 ARG A 7 4.872 11.993 -7.032 1.00 3.32 H new ATOM 0 HD2 ARG A 7 6.965 11.350 -7.576 1.00 45.22 H new ATOM 0 HD3 ARG A 7 7.398 13.048 -7.562 1.00 45.22 H new ATOM 0 HE ARG A 7 7.498 11.771 -4.917 1.00 64.20 H new ATOM 0 HH11 ARG A 7 9.226 12.529 -7.902 1.00 74.21 H new ATOM 0 HH12 ARG A 7 10.819 12.399 -7.148 1.00 74.21 H new ATOM 0 HH21 ARG A 7 9.546 11.605 -3.957 1.00 2.23 H new ATOM 0 HH22 ARG A 7 10.999 11.878 -4.924 1.00 2.23 H new ATOM 128 N LYS A 8 4.691 12.380 -9.419 1.00 44.45 N ATOM 129 CA LYS A 8 5.206 11.483 -10.447 1.00 42.45 C ATOM 130 C LYS A 8 4.655 11.856 -11.820 1.00 2.53 C ATOM 131 O LYS A 8 5.312 12.553 -12.595 1.00 2.43 O ATOM 132 CB LYS A 8 4.844 10.035 -10.117 1.00 20.44 C ATOM 133 CG LYS A 8 5.576 9.486 -8.905 1.00 34.24 C ATOM 134 CD LYS A 8 7.065 9.343 -9.169 1.00 72.11 C ATOM 135 CE LYS A 8 7.427 7.921 -9.566 1.00 1.52 C ATOM 136 NZ LYS A 8 8.680 7.871 -10.369 1.00 13.20 N ATOM 0 H LYS A 8 3.850 12.044 -8.949 1.00 44.45 H new ATOM 0 HA LYS A 8 6.291 11.583 -10.471 1.00 42.45 H new ATOM 0 HB2 LYS A 8 3.770 9.968 -9.943 1.00 20.44 H new ATOM 0 HB3 LYS A 8 5.067 9.408 -10.980 1.00 20.44 H new ATOM 0 HG2 LYS A 8 5.419 10.148 -8.053 1.00 34.24 H new ATOM 0 HG3 LYS A 8 5.159 8.516 -8.636 1.00 34.24 H new ATOM 0 HD2 LYS A 8 7.363 10.030 -9.961 1.00 72.11 H new ATOM 0 HD3 LYS A 8 7.623 9.626 -8.276 1.00 72.11 H new ATOM 0 HE2 LYS A 8 7.546 7.313 -8.669 1.00 1.52 H new ATOM 0 HE3 LYS A 8 6.610 7.485 -10.141 1.00 1.52 H new ATOM 0 HZ1 LYS A 8 8.892 6.884 -10.620 1.00 13.20 H new ATOM 0 HZ2 LYS A 8 8.558 8.430 -11.237 1.00 13.20 H new ATOM 0 HZ3 LYS A 8 9.465 8.263 -9.812 1.00 13.20 H new ATOM 150 N CYS A 9 3.448 11.388 -12.114 1.00 63.41 N ATOM 151 CA CYS A 9 2.808 11.673 -13.395 1.00 50.51 C ATOM 152 C CYS A 9 1.429 12.290 -13.188 1.00 52.01 C ATOM 153 O CYS A 9 0.630 11.828 -12.373 1.00 42.32 O ATOM 154 CB CYS A 9 2.688 10.393 -14.224 1.00 53.32 C ATOM 155 SG CYS A 9 4.275 9.638 -14.649 1.00 51.32 S ATOM 0 H CYS A 9 2.892 10.810 -11.484 1.00 63.41 H new ATOM 0 HA CYS A 9 3.429 12.389 -13.933 1.00 50.51 H new ATOM 0 HB2 CYS A 9 2.090 9.669 -13.671 1.00 53.32 H new ATOM 0 HB3 CYS A 9 2.147 10.617 -15.143 1.00 53.32 H new ATOM 0 HG CYS A 9 4.070 8.561 -15.348 1.00 51.32 H new ATOM 161 N PRO A 10 1.141 13.362 -13.942 1.00 52.23 N ATOM 162 CA PRO A 10 -0.142 14.067 -13.859 1.00 12.45 C ATOM 163 C PRO A 10 -1.294 13.241 -14.419 1.00 21.23 C ATOM 164 O PRO A 10 -2.248 13.786 -14.977 1.00 22.20 O ATOM 165 CB PRO A 10 0.085 15.316 -14.713 1.00 55.25 C ATOM 166 CG PRO A 10 1.158 14.931 -15.672 1.00 54.42 C ATOM 167 CD PRO A 10 2.045 13.967 -14.934 1.00 51.32 C ATOM 0 HA PRO A 10 -0.423 14.284 -12.828 1.00 12.45 H new ATOM 0 HB2 PRO A 10 -0.826 15.609 -15.235 1.00 55.25 H new ATOM 0 HB3 PRO A 10 0.388 16.165 -14.100 1.00 55.25 H new ATOM 0 HG2 PRO A 10 0.736 14.469 -16.565 1.00 54.42 H new ATOM 0 HG3 PRO A 10 1.720 15.805 -16.001 1.00 54.42 H new ATOM 0 HD2 PRO A 10 2.467 13.217 -15.603 1.00 51.32 H new ATOM 0 HD3 PRO A 10 2.882 14.476 -14.457 1.00 51.32 H new ATOM 175 N LEU A 11 -1.201 11.925 -14.266 1.00 23.31 N ATOM 176 CA LEU A 11 -2.238 11.023 -14.756 1.00 42.31 C ATOM 177 C LEU A 11 -2.790 10.161 -13.625 1.00 44.11 C ATOM 178 O LEU A 11 -3.978 9.842 -13.597 1.00 23.54 O ATOM 179 CB LEU A 11 -1.681 10.131 -15.867 1.00 21.21 C ATOM 180 CG LEU A 11 -0.591 9.142 -15.452 1.00 73.21 C ATOM 181 CD1 LEU A 11 -1.192 7.774 -15.167 1.00 10.54 C ATOM 182 CD2 LEU A 11 0.478 9.044 -16.529 1.00 43.42 C ATOM 0 H LEU A 11 -0.419 11.459 -13.807 1.00 23.31 H new ATOM 0 HA LEU A 11 -3.052 11.628 -15.157 1.00 42.31 H new ATOM 0 HB2 LEU A 11 -2.507 9.569 -16.302 1.00 21.21 H new ATOM 0 HB3 LEU A 11 -1.282 10.771 -16.654 1.00 21.21 H new ATOM 0 HG LEU A 11 -0.124 9.508 -14.538 1.00 73.21 H new ATOM 0 HD11 LEU A 11 -0.402 7.083 -14.873 1.00 10.54 H new ATOM 0 HD12 LEU A 11 -1.920 7.857 -14.360 1.00 10.54 H new ATOM 0 HD13 LEU A 11 -1.686 7.400 -16.064 1.00 10.54 H new ATOM 0 HD21 LEU A 11 1.245 8.336 -16.217 1.00 43.42 H new ATOM 0 HD22 LEU A 11 0.026 8.702 -17.460 1.00 43.42 H new ATOM 0 HD23 LEU A 11 0.930 10.024 -16.683 1.00 43.42 H new ATOM 194 N PHE A 12 -1.919 9.790 -12.692 1.00 64.04 N ATOM 195 CA PHE A 12 -2.320 8.967 -11.557 1.00 53.51 C ATOM 196 C PHE A 12 -3.101 9.790 -10.537 1.00 11.14 C ATOM 197 O PHE A 12 -3.742 9.242 -9.640 1.00 41.33 O ATOM 198 CB PHE A 12 -1.090 8.345 -10.893 1.00 1.23 C ATOM 199 CG PHE A 12 -1.338 6.969 -10.342 1.00 54.33 C ATOM 200 CD1 PHE A 12 -1.861 5.970 -11.147 1.00 11.24 C ATOM 201 CD2 PHE A 12 -1.050 6.676 -9.019 1.00 55.35 C ATOM 202 CE1 PHE A 12 -2.090 4.703 -10.643 1.00 31.22 C ATOM 203 CE2 PHE A 12 -1.276 5.412 -8.509 1.00 52.31 C ATOM 204 CZ PHE A 12 -1.798 4.424 -9.322 1.00 51.34 C ATOM 0 H PHE A 12 -0.932 10.046 -12.700 1.00 64.04 H new ATOM 0 HA PHE A 12 -2.967 8.172 -11.927 1.00 53.51 H new ATOM 0 HB2 PHE A 12 -0.280 8.296 -11.621 1.00 1.23 H new ATOM 0 HB3 PHE A 12 -0.754 8.996 -10.086 1.00 1.23 H new ATOM 0 HD1 PHE A 12 -2.092 6.183 -12.180 1.00 11.24 H new ATOM 0 HD2 PHE A 12 -0.644 7.445 -8.379 1.00 55.35 H new ATOM 0 HE1 PHE A 12 -2.497 3.933 -11.281 1.00 31.22 H new ATOM 0 HE2 PHE A 12 -1.045 5.196 -7.476 1.00 52.31 H new ATOM 0 HZ PHE A 12 -1.977 3.436 -8.925 1.00 51.34 H new ATOM 214 N GLY A 13 -3.043 11.110 -10.681 1.00 55.21 N ATOM 215 CA GLY A 13 -3.748 11.988 -9.765 1.00 61.11 C ATOM 216 C GLY A 13 -5.159 12.294 -10.226 1.00 63.21 C ATOM 217 O GLY A 13 -6.121 12.087 -9.487 1.00 32.11 O ATOM 0 H GLY A 13 -2.520 11.587 -11.415 1.00 55.21 H new ATOM 0 HA2 GLY A 13 -3.784 11.526 -8.778 1.00 61.11 H new ATOM 0 HA3 GLY A 13 -3.193 12.920 -9.660 1.00 61.11 H new ATOM 221 N LYS A 14 -5.284 12.791 -11.452 1.00 65.54 N ATOM 222 CA LYS A 14 -6.588 13.127 -12.013 1.00 14.23 C ATOM 223 C LYS A 14 -7.242 11.901 -12.642 1.00 32.43 C ATOM 224 O LYS A 14 -8.459 11.732 -12.573 1.00 5.23 O ATOM 225 CB LYS A 14 -6.446 14.235 -13.059 1.00 73.24 C ATOM 226 CG LYS A 14 -5.555 15.381 -12.613 1.00 71.45 C ATOM 227 CD LYS A 14 -6.166 16.142 -11.448 1.00 72.55 C ATOM 228 CE LYS A 14 -6.035 17.646 -11.634 1.00 75.31 C ATOM 229 NZ LYS A 14 -5.767 18.342 -10.345 1.00 15.02 N ATOM 0 H LYS A 14 -4.498 12.970 -12.077 1.00 65.54 H new ATOM 0 HA LYS A 14 -7.224 13.481 -11.202 1.00 14.23 H new ATOM 0 HB2 LYS A 14 -6.042 13.807 -13.977 1.00 73.24 H new ATOM 0 HB3 LYS A 14 -7.435 14.626 -13.298 1.00 73.24 H new ATOM 0 HG2 LYS A 14 -4.579 14.992 -12.323 1.00 71.45 H new ATOM 0 HG3 LYS A 14 -5.392 16.062 -13.448 1.00 71.45 H new ATOM 0 HD2 LYS A 14 -7.219 15.877 -11.351 1.00 72.55 H new ATOM 0 HD3 LYS A 14 -5.676 15.845 -10.521 1.00 72.55 H new ATOM 0 HE2 LYS A 14 -5.228 17.856 -12.335 1.00 75.31 H new ATOM 0 HE3 LYS A 14 -6.951 18.039 -12.075 1.00 75.31 H new ATOM 0 HZ1 LYS A 14 -5.684 19.365 -10.513 1.00 15.02 H new ATOM 0 HZ2 LYS A 14 -6.550 18.162 -9.684 1.00 15.02 H new ATOM 0 HZ3 LYS A 14 -4.880 17.986 -9.936 1.00 15.02 H new ATOM 243 N GLY A 15 -6.426 11.048 -13.253 1.00 1.11 N ATOM 244 CA GLY A 15 -6.944 9.847 -13.883 1.00 44.31 C ATOM 245 C GLY A 15 -7.820 9.034 -12.951 1.00 74.13 C ATOM 246 O GLY A 15 -9.041 9.012 -13.097 1.00 50.14 O ATOM 0 H GLY A 15 -5.415 11.167 -13.323 1.00 1.11 H new ATOM 0 HA2 GLY A 15 -7.518 10.123 -14.767 1.00 44.31 H new ATOM 0 HA3 GLY A 15 -6.111 9.231 -14.223 1.00 44.31 H new ATOM 250 N GLY A 16 -7.195 8.363 -11.989 1.00 14.55 N ATOM 251 CA GLY A 16 -7.941 7.553 -11.044 1.00 11.43 C ATOM 252 C GLY A 16 -9.054 8.327 -10.368 1.00 65.53 C ATOM 253 O GLY A 16 -10.062 7.751 -9.959 1.00 44.44 O ATOM 0 H GLY A 16 -6.185 8.366 -11.847 1.00 14.55 H new ATOM 0 HA2 GLY A 16 -8.364 6.693 -11.563 1.00 11.43 H new ATOM 0 HA3 GLY A 16 -7.260 7.165 -10.286 1.00 11.43 H new ATOM 280 N TYR B 2 -5.347 7.870 -1.135 1.00 51.45 N ATOM 281 CA TYR B 2 -4.847 6.846 -2.045 1.00 22.02 C ATOM 282 C TYR B 2 -5.738 5.608 -2.013 1.00 65.12 C ATOM 283 O TYR B 2 -5.255 4.486 -1.864 1.00 75.23 O ATOM 284 CB TYR B 2 -3.413 6.464 -1.678 1.00 43.52 C ATOM 285 CG TYR B 2 -3.189 6.300 -0.193 1.00 33.53 C ATOM 286 CD1 TYR B 2 -3.421 5.081 0.435 1.00 65.05 C ATOM 287 CD2 TYR B 2 -2.749 7.364 0.586 1.00 33.53 C ATOM 288 CE1 TYR B 2 -3.220 4.926 1.792 1.00 53.14 C ATOM 289 CE2 TYR B 2 -2.545 7.217 1.945 1.00 44.42 C ATOM 290 CZ TYR B 2 -2.782 5.997 2.543 1.00 51.33 C ATOM 291 OH TYR B 2 -2.580 5.848 3.896 1.00 54.03 O ATOM 0 HA TYR B 2 -4.860 7.256 -3.055 1.00 22.02 H new ATOM 0 HB2 TYR B 2 -3.155 5.532 -2.180 1.00 43.52 H new ATOM 0 HB3 TYR B 2 -2.735 7.229 -2.057 1.00 43.52 H new ATOM 0 HD1 TYR B 2 -3.765 4.240 -0.150 1.00 65.05 H new ATOM 0 HD2 TYR B 2 -2.564 8.321 0.122 1.00 33.53 H new ATOM 0 HE1 TYR B 2 -3.405 3.972 2.263 1.00 53.14 H new ATOM 0 HE2 TYR B 2 -2.202 8.053 2.536 1.00 44.42 H new ATOM 0 HH TYR B 2 -2.270 6.697 4.276 1.00 54.03 H new ATOM 301 N GLU B 3 -7.042 5.822 -2.156 1.00 63.21 N ATOM 302 CA GLU B 3 -8.002 4.724 -2.144 1.00 51.43 C ATOM 303 C GLU B 3 -8.789 4.675 -3.451 1.00 61.20 C ATOM 304 O GLU B 3 -9.525 3.722 -3.708 1.00 42.32 O ATOM 305 CB GLU B 3 -8.963 4.870 -0.962 1.00 71.35 C ATOM 306 CG GLU B 3 -8.370 4.423 0.363 1.00 51.53 C ATOM 307 CD GLU B 3 -9.431 4.066 1.385 1.00 33.24 C ATOM 308 OE1 GLU B 3 -10.625 4.314 1.113 1.00 12.44 O ATOM 309 OE2 GLU B 3 -9.069 3.538 2.457 1.00 15.14 O ATOM 0 H GLU B 3 -7.458 6.745 -2.281 1.00 63.21 H new ATOM 0 HA GLU B 3 -7.447 3.792 -2.039 1.00 51.43 H new ATOM 0 HB2 GLU B 3 -9.269 5.913 -0.880 1.00 71.35 H new ATOM 0 HB3 GLU B 3 -9.863 4.289 -1.162 1.00 71.35 H new ATOM 0 HG2 GLU B 3 -7.726 3.559 0.196 1.00 51.53 H new ATOM 0 HG3 GLU B 3 -7.740 5.218 0.761 1.00 51.53 H new ATOM 316 N ILE B 4 -8.628 5.708 -4.271 1.00 10.24 N ATOM 317 CA ILE B 4 -9.323 5.782 -5.550 1.00 42.35 C ATOM 318 C ILE B 4 -8.334 5.887 -6.707 1.00 70.20 C ATOM 319 O ILE B 4 -8.583 5.377 -7.800 1.00 61.51 O ATOM 320 CB ILE B 4 -10.284 6.984 -5.600 1.00 43.33 C ATOM 321 CG1 ILE B 4 -11.305 6.896 -4.464 1.00 61.53 C ATOM 322 CG2 ILE B 4 -10.986 7.045 -6.948 1.00 54.23 C ATOM 323 CD1 ILE B 4 -11.223 8.047 -3.487 1.00 72.32 C ATOM 0 H ILE B 4 -8.023 6.505 -4.073 1.00 10.24 H new ATOM 0 HA ILE B 4 -9.900 4.862 -5.650 1.00 42.35 H new ATOM 0 HB ILE B 4 -9.705 7.899 -5.472 1.00 43.33 H new ATOM 0 HG12 ILE B 4 -12.308 6.862 -4.890 1.00 61.53 H new ATOM 0 HG13 ILE B 4 -11.156 5.961 -3.924 1.00 61.53 H new ATOM 0 HG21 ILE B 4 -11.662 7.900 -6.968 1.00 54.23 H new ATOM 0 HG22 ILE B 4 -10.244 7.150 -7.740 1.00 54.23 H new ATOM 0 HG23 ILE B 4 -11.555 6.129 -7.104 1.00 54.23 H new ATOM 0 HD11 ILE B 4 -11.976 7.918 -2.709 1.00 72.32 H new ATOM 0 HD12 ILE B 4 -10.232 8.069 -3.033 1.00 72.32 H new ATOM 0 HD13 ILE B 4 -11.402 8.985 -4.013 1.00 72.32 H new ATOM 335 N THR B 5 -7.210 6.551 -6.459 1.00 11.54 N ATOM 336 CA THR B 5 -6.183 6.723 -7.479 1.00 14.35 C ATOM 337 C THR B 5 -5.091 5.667 -7.342 1.00 25.11 C ATOM 338 O THR B 5 -4.190 5.579 -8.177 1.00 40.44 O ATOM 339 CB THR B 5 -5.541 8.120 -7.399 1.00 43.15 C ATOM 340 OG1 THR B 5 -5.548 8.587 -6.046 1.00 51.30 O ATOM 341 CG2 THR B 5 -6.285 9.108 -8.286 1.00 54.42 C ATOM 0 H THR B 5 -6.987 6.979 -5.560 1.00 11.54 H new ATOM 0 HA THR B 5 -6.675 6.612 -8.445 1.00 14.35 H new ATOM 0 HB THR B 5 -4.512 8.043 -7.750 1.00 43.15 H new ATOM 0 HG1 THR B 5 -4.682 8.994 -5.836 1.00 51.30 H new ATOM 0 HG21 THR B 5 -5.814 10.088 -8.214 1.00 54.42 H new ATOM 0 HG22 THR B 5 -6.252 8.765 -9.320 1.00 54.42 H new ATOM 0 HG23 THR B 5 -7.323 9.179 -7.960 1.00 54.42 H new ATOM 349 N THR B 6 -5.178 4.864 -6.286 1.00 13.20 N ATOM 350 CA THR B 6 -4.198 3.814 -6.041 1.00 11.11 C ATOM 351 C THR B 6 -4.860 2.441 -6.005 1.00 72.25 C ATOM 352 O THR B 6 -4.193 1.417 -6.156 1.00 31.50 O ATOM 353 CB THR B 6 -3.447 4.044 -4.717 1.00 34.11 C ATOM 354 OG1 THR B 6 -2.039 4.123 -4.958 1.00 4.44 O ATOM 355 CG2 THR B 6 -3.735 2.923 -3.729 1.00 62.11 C ATOM 0 H THR B 6 -5.918 4.921 -5.586 1.00 13.20 H new ATOM 0 HA THR B 6 -3.485 3.849 -6.865 1.00 11.11 H new ATOM 0 HB THR B 6 -3.794 4.984 -4.288 1.00 34.11 H new ATOM 0 HG1 THR B 6 -1.583 4.416 -4.141 1.00 4.44 H new ATOM 0 HG21 THR B 6 -3.193 3.108 -2.801 1.00 62.11 H new ATOM 0 HG22 THR B 6 -4.805 2.885 -3.523 1.00 62.11 H new ATOM 0 HG23 THR B 6 -3.413 1.972 -4.154 1.00 62.11 H new ATOM 363 N ILE B 7 -6.173 2.429 -5.806 1.00 25.14 N ATOM 364 CA ILE B 7 -6.925 1.180 -5.753 1.00 74.12 C ATOM 365 C ILE B 7 -6.905 0.468 -7.100 1.00 42.45 C ATOM 366 O ILE B 7 -6.805 -0.758 -7.166 1.00 75.15 O ATOM 367 CB ILE B 7 -8.388 1.422 -5.334 1.00 30.01 C ATOM 368 CG1 ILE B 7 -9.172 0.108 -5.358 1.00 3.12 C ATOM 369 CG2 ILE B 7 -9.038 2.450 -6.248 1.00 41.52 C ATOM 370 CD1 ILE B 7 -9.902 -0.135 -6.660 1.00 4.01 C ATOM 0 H ILE B 7 -6.738 3.268 -5.679 1.00 25.14 H new ATOM 0 HA ILE B 7 -6.440 0.551 -5.006 1.00 74.12 H new ATOM 0 HB ILE B 7 -8.399 1.812 -4.316 1.00 30.01 H new ATOM 0 HG12 ILE B 7 -8.486 -0.719 -5.176 1.00 3.12 H new ATOM 0 HG13 ILE B 7 -9.893 0.110 -4.541 1.00 3.12 H new ATOM 0 HG21 ILE B 7 -10.071 2.610 -5.939 1.00 41.52 H new ATOM 0 HG22 ILE B 7 -8.491 3.391 -6.185 1.00 41.52 H new ATOM 0 HG23 ILE B 7 -9.019 2.087 -7.276 1.00 41.52 H new ATOM 0 HD11 ILE B 7 -10.436 -1.084 -6.606 1.00 4.01 H new ATOM 0 HD12 ILE B 7 -10.613 0.672 -6.835 1.00 4.01 H new ATOM 0 HD13 ILE B 7 -9.184 -0.169 -7.479 1.00 4.01 H new ATOM 382 N HIS B 8 -6.998 1.245 -8.175 1.00 63.12 N ATOM 383 CA HIS B 8 -6.988 0.688 -9.523 1.00 63.31 C ATOM 384 C HIS B 8 -5.664 -0.010 -9.813 1.00 2.45 C ATOM 385 O HIS B 8 -5.556 -0.792 -10.757 1.00 61.10 O ATOM 386 CB HIS B 8 -7.233 1.790 -10.555 1.00 23.30 C ATOM 387 CG HIS B 8 -8.516 1.629 -11.310 1.00 4.42 C ATOM 388 ND1 HIS B 8 -8.576 1.118 -12.589 1.00 22.52 N ATOM 389 CD2 HIS B 8 -9.792 1.914 -10.960 1.00 40.45 C ATOM 390 CE1 HIS B 8 -9.834 1.097 -12.994 1.00 20.33 C ATOM 391 NE2 HIS B 8 -10.592 1.575 -12.023 1.00 24.15 N ATOM 0 H HIS B 8 -7.081 2.261 -8.139 1.00 63.12 H new ATOM 0 HA HIS B 8 -7.789 -0.048 -9.591 1.00 63.31 H new ATOM 0 HB2 HIS B 8 -7.237 2.756 -10.049 1.00 23.30 H new ATOM 0 HB3 HIS B 8 -6.404 1.805 -11.263 1.00 23.30 H new ATOM 0 HD2 HIS B 8 -10.120 2.331 -10.019 1.00 40.45 H new ATOM 0 HE1 HIS B 8 -10.183 0.749 -13.955 1.00 20.33 H new ATOM 0 HE2 HIS B 8 -11.606 1.676 -12.058 1.00 24.15 H new ATOM 399 N ASN B 9 -4.657 0.277 -8.994 1.00 44.41 N ATOM 400 CA ASN B 9 -3.339 -0.322 -9.164 1.00 14.44 C ATOM 401 C ASN B 9 -3.343 -1.782 -8.717 1.00 62.32 C ATOM 402 O ASN B 9 -2.380 -2.515 -8.945 1.00 13.23 O ATOM 403 CB ASN B 9 -2.292 0.462 -8.369 1.00 44.11 C ATOM 404 CG ASN B 9 -1.639 -0.376 -7.288 1.00 2.23 C ATOM 405 OD1 ASN B 9 -0.495 -0.810 -7.429 1.00 73.30 O ATOM 406 ND2 ASN B 9 -2.364 -0.609 -6.201 1.00 32.54 N ATOM 0 H ASN B 9 -4.729 0.921 -8.206 1.00 44.41 H new ATOM 0 HA ASN B 9 -3.085 -0.284 -10.223 1.00 14.44 H new ATOM 0 HB2 ASN B 9 -1.526 0.833 -9.050 1.00 44.11 H new ATOM 0 HB3 ASN B 9 -2.763 1.333 -7.914 1.00 44.11 H new ATOM 0 HD21 ASN B 9 -1.977 -1.167 -5.440 1.00 32.54 H new ATOM 0 HD22 ASN B 9 -3.308 -0.230 -6.127 1.00 32.54 H new ATOM 413 N LEU B 10 -4.433 -2.196 -8.081 1.00 65.51 N ATOM 414 CA LEU B 10 -4.565 -3.568 -7.602 1.00 42.14 C ATOM 415 C LEU B 10 -4.952 -4.506 -8.741 1.00 23.04 C ATOM 416 O LEU B 10 -5.067 -5.717 -8.549 1.00 11.42 O ATOM 417 CB LEU B 10 -5.608 -3.642 -6.488 1.00 74.41 C ATOM 418 CG LEU B 10 -7.049 -3.901 -6.932 1.00 51.24 C ATOM 419 CD1 LEU B 10 -7.366 -5.386 -6.875 1.00 23.35 C ATOM 420 CD2 LEU B 10 -8.023 -3.111 -6.070 1.00 22.33 C ATOM 0 H LEU B 10 -5.238 -1.602 -7.885 1.00 65.51 H new ATOM 0 HA LEU B 10 -3.599 -3.884 -7.207 1.00 42.14 H new ATOM 0 HB2 LEU B 10 -5.315 -4.431 -5.796 1.00 74.41 H new ATOM 0 HB3 LEU B 10 -5.583 -2.705 -5.932 1.00 74.41 H new ATOM 0 HG LEU B 10 -7.157 -3.568 -7.964 1.00 51.24 H new ATOM 0 HD11 LEU B 10 -8.395 -5.551 -7.194 1.00 23.35 H new ATOM 0 HD12 LEU B 10 -6.690 -5.928 -7.536 1.00 23.35 H new ATOM 0 HD13 LEU B 10 -7.241 -5.746 -5.854 1.00 23.35 H new ATOM 0 HD21 LEU B 10 -9.043 -3.307 -6.400 1.00 22.33 H new ATOM 0 HD22 LEU B 10 -7.914 -3.413 -5.028 1.00 22.33 H new ATOM 0 HD23 LEU B 10 -7.810 -2.046 -6.163 1.00 22.33 H new ATOM 432 N PHE B 11 -5.149 -3.940 -9.927 1.00 23.03 N ATOM 433 CA PHE B 11 -5.523 -4.727 -11.097 1.00 52.41 C ATOM 434 C PHE B 11 -4.344 -5.561 -11.590 1.00 33.15 C ATOM 435 O PHE B 11 -3.733 -5.251 -12.613 1.00 72.34 O ATOM 436 CB PHE B 11 -6.017 -3.810 -12.218 1.00 50.34 C ATOM 437 CG PHE B 11 -7.506 -3.845 -12.408 1.00 43.32 C ATOM 438 CD1 PHE B 11 -8.355 -3.949 -11.319 1.00 71.01 C ATOM 439 CD2 PHE B 11 -8.056 -3.775 -13.678 1.00 34.11 C ATOM 440 CE1 PHE B 11 -9.726 -3.981 -11.490 1.00 43.42 C ATOM 441 CE2 PHE B 11 -9.426 -3.807 -13.856 1.00 24.20 C ATOM 442 CZ PHE B 11 -10.263 -3.911 -12.761 1.00 42.40 C ATOM 0 H PHE B 11 -5.056 -2.940 -10.104 1.00 23.03 H new ATOM 0 HA PHE B 11 -6.328 -5.402 -10.808 1.00 52.41 H new ATOM 0 HB2 PHE B 11 -5.710 -2.787 -12.001 1.00 50.34 H new ATOM 0 HB3 PHE B 11 -5.533 -4.097 -13.151 1.00 50.34 H new ATOM 0 HD1 PHE B 11 -7.940 -4.006 -10.323 1.00 71.01 H new ATOM 0 HD2 PHE B 11 -7.407 -3.695 -14.538 1.00 34.11 H new ATOM 0 HE1 PHE B 11 -10.376 -4.061 -10.632 1.00 43.42 H new ATOM 0 HE2 PHE B 11 -9.843 -3.751 -14.851 1.00 24.20 H new ATOM 0 HZ PHE B 11 -11.334 -3.937 -12.899 1.00 42.40 H new ATOM 452 N ARG B 12 -4.030 -6.622 -10.854 1.00 11.44 N ATOM 453 CA ARG B 12 -2.923 -7.501 -11.213 1.00 4.40 C ATOM 454 C ARG B 12 -3.039 -7.953 -12.667 1.00 21.04 C ATOM 455 O ARG B 12 -2.034 -8.117 -13.359 1.00 22.22 O ATOM 456 CB ARG B 12 -2.891 -8.720 -10.290 1.00 41.40 C ATOM 457 CG ARG B 12 -4.211 -9.469 -10.224 1.00 21.23 C ATOM 458 CD ARG B 12 -4.675 -9.654 -8.788 1.00 20.43 C ATOM 459 NE ARG B 12 -5.938 -10.384 -8.710 1.00 63.30 N ATOM 460 CZ ARG B 12 -7.120 -9.839 -8.979 1.00 12.34 C ATOM 461 NH1 ARG B 12 -7.199 -8.567 -9.342 1.00 75.13 N ATOM 462 NH2 ARG B 12 -8.225 -10.569 -8.886 1.00 53.21 N ATOM 0 H ARG B 12 -4.526 -6.894 -10.005 1.00 11.44 H new ATOM 0 HA ARG B 12 -1.995 -6.942 -11.096 1.00 4.40 H new ATOM 0 HB2 ARG B 12 -2.112 -9.403 -10.631 1.00 41.40 H new ATOM 0 HB3 ARG B 12 -2.615 -8.398 -9.286 1.00 41.40 H new ATOM 0 HG2 ARG B 12 -4.969 -8.923 -10.785 1.00 21.23 H new ATOM 0 HG3 ARG B 12 -4.102 -10.443 -10.701 1.00 21.23 H new ATOM 0 HD2 ARG B 12 -3.911 -10.191 -8.227 1.00 20.43 H new ATOM 0 HD3 ARG B 12 -4.791 -8.678 -8.316 1.00 20.43 H new ATOM 0 HE ARG B 12 -5.911 -11.366 -8.434 1.00 63.30 H new ATOM 0 HH11 ARG B 12 -6.352 -8.004 -9.415 1.00 75.13 H new ATOM 0 HH12 ARG B 12 -8.107 -8.151 -9.548 1.00 75.13 H new ATOM 0 HH21 ARG B 12 -8.167 -11.549 -8.608 1.00 53.21 H new ATOM 0 HH22 ARG B 12 -9.132 -10.150 -9.093 1.00 53.21 H new ATOM 476 N LYS B 13 -4.270 -8.154 -13.122 1.00 65.05 N ATOM 477 CA LYS B 13 -4.519 -8.586 -14.492 1.00 31.12 C ATOM 478 C LYS B 13 -3.990 -7.562 -15.490 1.00 64.14 C ATOM 479 O LYS B 13 -3.515 -7.919 -16.570 1.00 70.12 O ATOM 480 CB LYS B 13 -6.017 -8.805 -14.716 1.00 61.01 C ATOM 481 CG LYS B 13 -6.579 -9.992 -13.952 1.00 72.35 C ATOM 482 CD LYS B 13 -7.880 -9.637 -13.250 1.00 33.33 C ATOM 483 CE LYS B 13 -9.086 -9.927 -14.130 1.00 45.42 C ATOM 484 NZ LYS B 13 -9.371 -8.804 -15.067 1.00 3.01 N ATOM 0 H LYS B 13 -5.112 -8.025 -12.561 1.00 65.05 H new ATOM 0 HA LYS B 13 -3.993 -9.527 -14.650 1.00 31.12 H new ATOM 0 HB2 LYS B 13 -6.556 -7.905 -14.420 1.00 61.01 H new ATOM 0 HB3 LYS B 13 -6.199 -8.950 -15.781 1.00 61.01 H new ATOM 0 HG2 LYS B 13 -6.749 -10.821 -14.639 1.00 72.35 H new ATOM 0 HG3 LYS B 13 -5.849 -10.332 -13.217 1.00 72.35 H new ATOM 0 HD2 LYS B 13 -7.960 -10.204 -12.323 1.00 33.33 H new ATOM 0 HD3 LYS B 13 -7.872 -8.581 -12.979 1.00 33.33 H new ATOM 0 HE2 LYS B 13 -8.909 -10.839 -14.700 1.00 45.42 H new ATOM 0 HE3 LYS B 13 -9.959 -10.107 -13.502 1.00 45.42 H new ATOM 0 HZ1 LYS B 13 -10.200 -9.040 -15.649 1.00 3.01 H new ATOM 0 HZ2 LYS B 13 -9.565 -7.939 -14.523 1.00 3.01 H new ATOM 0 HZ3 LYS B 13 -8.548 -8.649 -15.683 1.00 3.01 H new ATOM 498 N LEU B 14 -4.073 -6.288 -15.125 1.00 74.21 N ATOM 499 CA LEU B 14 -3.601 -5.210 -15.987 1.00 23.13 C ATOM 500 C LEU B 14 -2.157 -4.843 -15.659 1.00 63.32 C ATOM 501 O LEU B 14 -1.233 -5.188 -16.396 1.00 25.12 O ATOM 502 CB LEU B 14 -4.498 -3.981 -15.840 1.00 23.32 C ATOM 503 CG LEU B 14 -4.090 -2.750 -16.650 1.00 25.14 C ATOM 504 CD1 LEU B 14 -4.267 -3.008 -18.138 1.00 62.02 C ATOM 505 CD2 LEU B 14 -4.896 -1.535 -16.217 1.00 52.32 C ATOM 0 H LEU B 14 -4.464 -5.975 -14.236 1.00 74.21 H new ATOM 0 HA LEU B 14 -3.642 -5.559 -17.019 1.00 23.13 H new ATOM 0 HB2 LEU B 14 -5.512 -4.260 -16.127 1.00 23.32 H new ATOM 0 HB3 LEU B 14 -4.530 -3.703 -14.786 1.00 23.32 H new ATOM 0 HG LEU B 14 -3.036 -2.547 -16.461 1.00 25.14 H new ATOM 0 HD11 LEU B 14 -3.972 -2.121 -18.699 1.00 62.02 H new ATOM 0 HD12 LEU B 14 -3.644 -3.851 -18.438 1.00 62.02 H new ATOM 0 HD13 LEU B 14 -5.312 -3.237 -18.346 1.00 62.02 H new ATOM 0 HD21 LEU B 14 -4.592 -0.669 -16.804 1.00 52.32 H new ATOM 0 HD22 LEU B 14 -5.957 -1.727 -16.376 1.00 52.32 H new ATOM 0 HD23 LEU B 14 -4.717 -1.338 -15.160 1.00 52.32 H new ATOM 517 N THR B 15 -1.970 -4.141 -14.546 1.00 3.53 N ATOM 518 CA THR B 15 -0.638 -3.728 -14.119 1.00 72.24 C ATOM 519 C THR B 15 -0.300 -4.295 -12.746 1.00 22.44 C ATOM 520 O THR B 15 -0.908 -3.924 -11.742 1.00 72.33 O ATOM 521 CB THR B 15 -0.516 -2.193 -14.070 1.00 43.13 C ATOM 522 OG1 THR B 15 -1.814 -1.601 -13.951 1.00 2.00 O ATOM 523 CG2 THR B 15 0.174 -1.666 -15.320 1.00 51.12 C ATOM 0 H THR B 15 -2.723 -3.847 -13.924 1.00 3.53 H new ATOM 0 HA THR B 15 0.065 -4.120 -14.854 1.00 72.24 H new ATOM 0 HB THR B 15 0.085 -1.926 -13.201 1.00 43.13 H new ATOM 0 HG1 THR B 15 -2.283 -1.992 -13.185 1.00 2.00 H new ATOM 0 HG21 THR B 15 0.249 -0.580 -15.264 1.00 51.12 H new ATOM 0 HG22 THR B 15 1.173 -2.096 -15.393 1.00 51.12 H new ATOM 0 HG23 THR B 15 -0.405 -1.944 -16.200 1.00 51.12 H new ATOM 531 N HIS B 16 0.675 -5.199 -12.708 1.00 35.40 N ATOM 532 CA HIS B 16 1.094 -5.819 -11.456 1.00 43.42 C ATOM 533 C HIS B 16 1.755 -4.795 -10.538 1.00 71.11 C ATOM 534 O HIS B 16 1.151 -4.334 -9.570 1.00 50.23 O ATOM 535 CB HIS B 16 2.060 -6.972 -11.732 1.00 70.20 C ATOM 536 CG HIS B 16 1.385 -8.303 -11.848 1.00 25.01 C ATOM 537 ND1 HIS B 16 1.341 -9.219 -10.818 1.00 71.04 N ATOM 538 CD2 HIS B 16 0.722 -8.872 -12.882 1.00 24.11 C ATOM 539 CE1 HIS B 16 0.682 -10.293 -11.213 1.00 71.11 C ATOM 540 NE2 HIS B 16 0.295 -10.108 -12.462 1.00 4.54 N ATOM 0 H HIS B 16 1.189 -5.518 -13.529 1.00 35.40 H new ATOM 0 HA HIS B 16 0.207 -6.209 -10.957 1.00 43.42 H new ATOM 0 HB2 HIS B 16 2.603 -6.767 -12.655 1.00 70.20 H new ATOM 0 HB3 HIS B 16 2.798 -7.017 -10.931 1.00 70.20 H new ATOM 0 HD2 HIS B 16 0.559 -8.435 -13.856 1.00 24.11 H new ATOM 0 HE1 HIS B 16 0.492 -11.173 -10.616 1.00 71.11 H new ATOM 0 HE2 HIS B 16 -0.235 -10.775 -13.023 1.00 4.54 H new ATOM 548 N ARG B 17 3.000 -4.444 -10.849 1.00 30.40 N ATOM 549 CA ARG B 17 3.743 -3.477 -10.051 1.00 74.20 C ATOM 550 C ARG B 17 3.834 -2.134 -10.771 1.00 33.15 C ATOM 551 O ARG B 17 4.741 -1.909 -11.574 1.00 31.40 O ATOM 552 CB ARG B 17 5.147 -4.003 -9.751 1.00 14.11 C ATOM 553 CG ARG B 17 5.158 -5.404 -9.160 1.00 53.50 C ATOM 554 CD ARG B 17 5.434 -6.455 -10.225 1.00 73.25 C ATOM 555 NE ARG B 17 5.248 -7.811 -9.716 1.00 53.12 N ATOM 556 CZ ARG B 17 5.389 -8.902 -10.462 1.00 53.24 C ATOM 557 NH1 ARG B 17 5.716 -8.795 -11.742 1.00 44.42 N ATOM 558 NH2 ARG B 17 5.203 -10.101 -9.927 1.00 53.14 N ATOM 0 H ARG B 17 3.514 -4.815 -11.648 1.00 30.40 H new ATOM 0 HA ARG B 17 3.209 -3.331 -9.112 1.00 74.20 H new ATOM 0 HB2 ARG B 17 5.731 -4.001 -10.671 1.00 14.11 H new ATOM 0 HB3 ARG B 17 5.641 -3.322 -9.059 1.00 14.11 H new ATOM 0 HG2 ARG B 17 5.918 -5.466 -8.381 1.00 53.50 H new ATOM 0 HG3 ARG B 17 4.198 -5.608 -8.686 1.00 53.50 H new ATOM 0 HD2 ARG B 17 4.771 -6.293 -11.075 1.00 73.25 H new ATOM 0 HD3 ARG B 17 6.455 -6.342 -10.590 1.00 73.25 H new ATOM 0 HE ARG B 17 4.996 -7.927 -8.734 1.00 53.12 H new ATOM 0 HH11 ARG B 17 5.860 -7.874 -12.156 1.00 44.42 H new ATOM 0 HH12 ARG B 17 5.824 -9.634 -12.313 1.00 44.42 H new ATOM 0 HH21 ARG B 17 4.951 -10.187 -8.942 1.00 53.14 H new ATOM 0 HH22 ARG B 17 5.311 -10.938 -10.500 1.00 53.14 H new ATOM 572 N LEU B 18 2.890 -1.246 -10.479 1.00 12.04 N ATOM 573 CA LEU B 18 2.863 0.074 -11.098 1.00 52.44 C ATOM 574 C LEU B 18 2.937 1.172 -10.041 1.00 64.41 C ATOM 575 O LEU B 18 3.221 2.329 -10.353 1.00 11.14 O ATOM 576 CB LEU B 18 1.596 0.240 -11.937 1.00 32.32 C ATOM 577 CG LEU B 18 0.278 0.278 -11.161 1.00 3.31 C ATOM 578 CD1 LEU B 18 -0.810 0.944 -11.989 1.00 62.01 C ATOM 579 CD2 LEU B 18 -0.143 -1.127 -10.755 1.00 42.24 C ATOM 0 H LEU B 18 2.133 -1.417 -9.817 1.00 12.04 H new ATOM 0 HA LEU B 18 3.734 0.162 -11.748 1.00 52.44 H new ATOM 0 HB2 LEU B 18 1.683 1.162 -12.512 1.00 32.32 H new ATOM 0 HB3 LEU B 18 1.549 -0.580 -12.654 1.00 32.32 H new ATOM 0 HG LEU B 18 0.429 0.866 -10.256 1.00 3.31 H new ATOM 0 HD11 LEU B 18 -1.740 0.962 -11.421 1.00 62.01 H new ATOM 0 HD12 LEU B 18 -0.511 1.965 -12.229 1.00 62.01 H new ATOM 0 HD13 LEU B 18 -0.959 0.384 -12.912 1.00 62.01 H new ATOM 0 HD21 LEU B 18 -1.082 -1.080 -10.204 1.00 42.24 H new ATOM 0 HD22 LEU B 18 -0.275 -1.739 -11.647 1.00 42.24 H new ATOM 0 HD23 LEU B 18 0.627 -1.569 -10.123 1.00 42.24 H new ATOM 591 N PHE B 19 2.678 0.802 -8.792 1.00 52.13 N ATOM 592 CA PHE B 19 2.715 1.756 -7.689 1.00 2.34 C ATOM 593 C PHE B 19 4.092 1.772 -7.030 1.00 42.31 C ATOM 594 O PHE B 19 4.513 2.786 -6.473 1.00 21.45 O ATOM 595 CB PHE B 19 1.646 1.409 -6.651 1.00 61.32 C ATOM 596 CG PHE B 19 1.298 2.555 -5.745 1.00 74.32 C ATOM 597 CD1 PHE B 19 1.040 3.813 -6.264 1.00 73.00 C ATOM 598 CD2 PHE B 19 1.228 2.373 -4.373 1.00 73.11 C ATOM 599 CE1 PHE B 19 0.719 4.870 -5.432 1.00 33.24 C ATOM 600 CE2 PHE B 19 0.907 3.425 -3.536 1.00 52.12 C ATOM 601 CZ PHE B 19 0.653 4.676 -4.066 1.00 10.24 C ATOM 0 H PHE B 19 2.440 -0.151 -8.518 1.00 52.13 H new ATOM 0 HA PHE B 19 2.512 2.748 -8.093 1.00 2.34 H new ATOM 0 HB2 PHE B 19 0.745 1.077 -7.166 1.00 61.32 H new ATOM 0 HB3 PHE B 19 1.995 0.572 -6.047 1.00 61.32 H new ATOM 0 HD1 PHE B 19 1.090 3.970 -7.331 1.00 73.00 H new ATOM 0 HD2 PHE B 19 1.427 1.398 -3.953 1.00 73.11 H new ATOM 0 HE1 PHE B 19 0.520 5.846 -5.850 1.00 33.24 H new ATOM 0 HE2 PHE B 19 0.855 3.270 -2.469 1.00 52.12 H new ATOM 0 HZ PHE B 19 0.404 5.500 -3.414 1.00 10.24 H new ATOM 611 N ARG B 20 4.788 0.643 -7.100 1.00 21.15 N ATOM 612 CA ARG B 20 6.116 0.525 -6.510 1.00 51.11 C ATOM 613 C ARG B 20 7.189 0.461 -7.592 1.00 63.22 C ATOM 614 O ARG B 20 8.336 0.848 -7.369 1.00 14.12 O ATOM 615 CB ARG B 20 6.196 -0.719 -5.623 1.00 73.32 C ATOM 616 CG ARG B 20 5.775 -1.998 -6.329 1.00 42.04 C ATOM 617 CD ARG B 20 4.492 -2.563 -5.738 1.00 45.23 C ATOM 618 NE ARG B 20 4.752 -3.422 -4.586 1.00 3.53 N ATOM 619 CZ ARG B 20 5.296 -4.630 -4.679 1.00 13.33 C ATOM 620 NH1 ARG B 20 5.635 -5.120 -5.863 1.00 12.15 N ATOM 621 NH2 ARG B 20 5.501 -5.352 -3.584 1.00 40.40 N ATOM 0 H ARG B 20 4.454 -0.204 -7.560 1.00 21.15 H new ATOM 0 HA ARG B 20 6.293 1.410 -5.899 1.00 51.11 H new ATOM 0 HB2 ARG B 20 7.218 -0.833 -5.262 1.00 73.32 H new ATOM 0 HB3 ARG B 20 5.564 -0.572 -4.748 1.00 73.32 H new ATOM 0 HG2 ARG B 20 5.631 -1.799 -7.391 1.00 42.04 H new ATOM 0 HG3 ARG B 20 6.571 -2.738 -6.249 1.00 42.04 H new ATOM 0 HD2 ARG B 20 3.839 -1.743 -5.439 1.00 45.23 H new ATOM 0 HD3 ARG B 20 3.961 -3.131 -6.501 1.00 45.23 H new ATOM 0 HE ARG B 20 4.502 -3.075 -3.660 1.00 3.53 H new ATOM 0 HH11 ARG B 20 5.478 -4.569 -6.707 1.00 12.15 H new ATOM 0 HH12 ARG B 20 6.053 -6.048 -5.930 1.00 12.15 H new ATOM 0 HH21 ARG B 20 5.241 -4.979 -2.671 1.00 40.40 H new ATOM 0 HH22 ARG B 20 5.919 -6.280 -3.656 1.00 40.40 H new ATOM 635 N ARG B 21 6.808 -0.031 -8.767 1.00 24.11 N ATOM 636 CA ARG B 21 7.737 -0.148 -9.884 1.00 31.00 C ATOM 637 C ARG B 21 7.685 1.095 -10.768 1.00 32.12 C ATOM 638 O ARG B 21 8.601 1.355 -11.545 1.00 50.33 O ATOM 639 CB ARG B 21 7.415 -1.392 -10.715 1.00 43.13 C ATOM 640 CG ARG B 21 8.646 -2.173 -11.143 1.00 10.55 C ATOM 641 CD ARG B 21 8.544 -3.636 -10.741 1.00 14.44 C ATOM 642 NE ARG B 21 9.830 -4.323 -10.843 1.00 64.24 N ATOM 643 CZ ARG B 21 10.074 -5.510 -10.301 1.00 64.42 C ATOM 644 NH1 ARG B 21 9.125 -6.140 -9.622 1.00 5.10 N ATOM 645 NH2 ARG B 21 11.269 -6.070 -10.437 1.00 24.12 N ATOM 0 H ARG B 21 5.862 -0.355 -8.969 1.00 24.11 H new ATOM 0 HA ARG B 21 8.744 -0.241 -9.478 1.00 31.00 H new ATOM 0 HB2 ARG B 21 6.763 -2.046 -10.136 1.00 43.13 H new ATOM 0 HB3 ARG B 21 6.859 -1.092 -11.603 1.00 43.13 H new ATOM 0 HG2 ARG B 21 8.768 -2.099 -12.224 1.00 10.55 H new ATOM 0 HG3 ARG B 21 9.534 -1.731 -10.691 1.00 10.55 H new ATOM 0 HD2 ARG B 21 8.176 -3.706 -9.717 1.00 14.44 H new ATOM 0 HD3 ARG B 21 7.814 -4.137 -11.377 1.00 14.44 H new ATOM 0 HE ARG B 21 10.581 -3.865 -11.359 1.00 64.24 H new ATOM 0 HH11 ARG B 21 8.205 -5.713 -9.515 1.00 5.10 H new ATOM 0 HH12 ARG B 21 9.315 -7.052 -9.207 1.00 5.10 H new ATOM 0 HH21 ARG B 21 12.002 -5.588 -10.958 1.00 24.12 H new ATOM 0 HH22 ARG B 21 11.455 -6.982 -10.020 1.00 24.12 H new ATOM 659 N ASN B 22 6.604 1.859 -10.641 1.00 64.53 N ATOM 660 CA ASN B 22 6.430 3.074 -11.430 1.00 11.53 C ATOM 661 C ASN B 22 6.292 4.294 -10.524 1.00 52.10 C ATOM 662 O ASN B 22 6.956 5.310 -10.728 1.00 51.45 O ATOM 663 CB ASN B 22 5.201 2.951 -12.331 1.00 25.42 C ATOM 664 CG ASN B 22 5.485 3.376 -13.758 1.00 45.42 C ATOM 665 OD1 ASN B 22 6.238 2.716 -14.476 1.00 52.11 O ATOM 666 ND2 ASN B 22 4.883 4.482 -14.178 1.00 72.22 N ATOM 0 H ASN B 22 5.836 1.659 -10.000 1.00 64.53 H new ATOM 0 HA ASN B 22 7.315 3.204 -12.053 1.00 11.53 H new ATOM 0 HB2 ASN B 22 4.852 1.919 -12.325 1.00 25.42 H new ATOM 0 HB3 ASN B 22 4.395 3.563 -11.926 1.00 25.42 H new ATOM 0 HD21 ASN B 22 5.036 4.816 -15.129 1.00 72.22 H new ATOM 0 HD22 ASN B 22 4.267 4.998 -13.549 1.00 72.22 H new ATOM 673 N PHE B 23 5.425 4.185 -9.523 1.00 74.35 N ATOM 674 CA PHE B 23 5.198 5.280 -8.586 1.00 63.20 C ATOM 675 C PHE B 23 5.940 5.035 -7.275 1.00 61.23 C ATOM 676 O PHE B 23 5.701 5.716 -6.279 1.00 10.13 O ATOM 677 CB PHE B 23 3.701 5.446 -8.315 1.00 10.04 C ATOM 678 CG PHE B 23 2.900 5.760 -9.546 1.00 5.41 C ATOM 679 CD1 PHE B 23 3.085 6.954 -10.223 1.00 52.42 C ATOM 680 CD2 PHE B 23 1.962 4.861 -10.027 1.00 12.03 C ATOM 681 CE1 PHE B 23 2.350 7.247 -11.356 1.00 2.12 C ATOM 682 CE2 PHE B 23 1.225 5.147 -11.160 1.00 70.31 C ATOM 683 CZ PHE B 23 1.418 6.343 -11.825 1.00 1.24 C ATOM 0 H PHE B 23 4.868 3.350 -9.339 1.00 74.35 H new ATOM 0 HA PHE B 23 5.582 6.196 -9.035 1.00 63.20 H new ATOM 0 HB2 PHE B 23 3.318 4.530 -7.866 1.00 10.04 H new ATOM 0 HB3 PHE B 23 3.558 6.243 -7.585 1.00 10.04 H new ATOM 0 HD1 PHE B 23 3.813 7.665 -9.861 1.00 52.42 H new ATOM 0 HD2 PHE B 23 1.805 3.926 -9.510 1.00 12.03 H new ATOM 0 HE1 PHE B 23 2.505 8.182 -11.874 1.00 2.12 H new ATOM 0 HE2 PHE B 23 0.499 4.436 -11.526 1.00 70.31 H new ATOM 0 HZ PHE B 23 0.841 6.570 -12.709 1.00 1.24 H new ATOM 693 N GLY B 24 6.840 4.057 -7.285 1.00 54.21 N ATOM 694 CA GLY B 24 7.602 3.739 -6.091 1.00 43.11 C ATOM 695 C GLY B 24 8.923 4.481 -6.032 1.00 22.44 C ATOM 696 O GLY B 24 9.555 4.554 -4.979 1.00 33.25 O ATOM 0 H GLY B 24 7.055 3.479 -8.098 1.00 54.21 H new ATOM 0 HA2 GLY B 24 7.010 3.986 -5.210 1.00 43.11 H new ATOM 0 HA3 GLY B 24 7.790 2.666 -6.058 1.00 43.11 H new ATOM 700 N TYR B 25 9.342 5.031 -7.166 1.00 43.03 N ATOM 701 CA TYR B 25 10.598 5.767 -7.240 1.00 64.14 C ATOM 702 C TYR B 25 10.616 6.916 -6.237 1.00 22.03 C ATOM 703 O TYR B 25 11.678 7.355 -5.795 1.00 51.23 O ATOM 704 CB TYR B 25 10.814 6.308 -8.655 1.00 23.42 C ATOM 705 CG TYR B 25 12.073 5.792 -9.314 1.00 3.23 C ATOM 706 CD1 TYR B 25 12.063 4.610 -10.046 1.00 52.12 C ATOM 707 CD2 TYR B 25 13.272 6.484 -9.206 1.00 12.43 C ATOM 708 CE1 TYR B 25 13.211 4.134 -10.650 1.00 64.32 C ATOM 709 CE2 TYR B 25 14.424 6.016 -9.808 1.00 40.02 C ATOM 710 CZ TYR B 25 14.388 4.841 -10.528 1.00 44.11 C ATOM 711 OH TYR B 25 15.534 4.370 -11.128 1.00 52.13 O ATOM 0 H TYR B 25 8.830 4.981 -8.047 1.00 43.03 H new ATOM 0 HA TYR B 25 11.407 5.080 -6.993 1.00 64.14 H new ATOM 0 HB2 TYR B 25 9.956 6.042 -9.272 1.00 23.42 H new ATOM 0 HB3 TYR B 25 10.854 7.397 -8.617 1.00 23.42 H new ATOM 0 HD1 TYR B 25 11.142 4.054 -10.144 1.00 52.12 H new ATOM 0 HD2 TYR B 25 13.305 7.404 -8.642 1.00 12.43 H new ATOM 0 HE1 TYR B 25 13.186 3.213 -11.214 1.00 64.32 H new ATOM 0 HE2 TYR B 25 15.348 6.568 -9.715 1.00 40.02 H new ATOM 0 HH TYR B 25 16.275 4.985 -10.947 1.00 52.13 H new ATOM 721 N THR B 26 9.430 7.399 -5.879 1.00 55.12 N ATOM 722 CA THR B 26 9.307 8.497 -4.928 1.00 64.11 C ATOM 723 C THR B 26 10.073 8.201 -3.644 1.00 3.04 C ATOM 724 O THR B 26 10.618 9.105 -3.010 1.00 71.41 O ATOM 725 CB THR B 26 7.833 8.777 -4.581 1.00 21.44 C ATOM 726 OG1 THR B 26 7.719 10.036 -3.908 1.00 44.13 O ATOM 727 CG2 THR B 26 7.265 7.673 -3.701 1.00 52.43 C ATOM 0 H THR B 26 8.541 7.047 -6.234 1.00 55.12 H new ATOM 0 HA THR B 26 9.733 9.379 -5.406 1.00 64.11 H new ATOM 0 HB THR B 26 7.264 8.809 -5.510 1.00 21.44 H new ATOM 0 HG1 THR B 26 6.779 10.208 -3.692 1.00 44.13 H new ATOM 0 HG21 THR B 26 6.223 7.893 -3.469 1.00 52.43 H new ATOM 0 HG22 THR B 26 7.327 6.720 -4.227 1.00 52.43 H new ATOM 0 HG23 THR B 26 7.838 7.614 -2.776 1.00 52.43 H new ATOM 735 N LEU B 27 10.111 6.928 -3.264 1.00 4.44 N ATOM 736 CA LEU B 27 10.812 6.511 -2.055 1.00 12.02 C ATOM 737 C LEU B 27 12.291 6.270 -2.337 1.00 3.00 C ATOM 738 O LEU B 27 13.142 6.494 -1.476 1.00 64.13 O ATOM 739 CB LEU B 27 10.176 5.241 -1.486 1.00 14.13 C ATOM 740 CG LEU B 27 9.357 5.415 -0.207 1.00 74.13 C ATOM 741 CD1 LEU B 27 7.923 4.960 -0.426 1.00 72.31 C ATOM 742 CD2 LEU B 27 9.992 4.648 0.943 1.00 15.42 C ATOM 0 H LEU B 27 9.664 6.167 -3.776 1.00 4.44 H new ATOM 0 HA LEU B 27 10.728 7.313 -1.322 1.00 12.02 H new ATOM 0 HB2 LEU B 27 9.531 4.808 -2.250 1.00 14.13 H new ATOM 0 HB3 LEU B 27 10.968 4.518 -1.291 1.00 14.13 H new ATOM 0 HG LEU B 27 9.346 6.474 0.052 1.00 74.13 H new ATOM 0 HD11 LEU B 27 7.355 5.091 0.495 1.00 72.31 H new ATOM 0 HD12 LEU B 27 7.470 5.554 -1.220 1.00 72.31 H new ATOM 0 HD13 LEU B 27 7.915 3.908 -0.711 1.00 72.31 H new ATOM 0 HD21 LEU B 27 9.395 4.784 1.845 1.00 15.42 H new ATOM 0 HD22 LEU B 27 10.036 3.588 0.693 1.00 15.42 H new ATOM 0 HD23 LEU B 27 11.001 5.022 1.116 1.00 15.42 H new