USER MOD reduce.3.24.130724 H: found=0, std=0, add=508, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 509 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 42 THR OG1 : rot -90:sc= -0.152 USER MOD Set 1.2: A 48 GLN : amide:sc= -0.255 K(o=-0.41,f=-1.8) USER MOD Single : A 11 SER OG : rot -5:sc= 1.09 USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.0491 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 30:sc= 0.829 USER MOD Single : A 24 ASN : amide:sc= -0.787! C(o=-0.79!,f=-9.8!) USER MOD Single : A 26 HIS : no HD1:sc= 0 X(o=0,f=-0.0039) USER MOD Single : A 27 TYR OH : rot 180:sc= -0.0132 USER MOD Single : A 31 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0142) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0.0486 USER MOD Single : A 55 GLN : amide:sc= -0.449 X(o=-0.45,f=-0.16) USER MOD Single : A 63 GLN : amide:sc= -0.153 K(o=-0.15,f=-0.77) USER MOD Single : A 66 GLN :FLIP amide:sc= -0.36 F(o=-1.1,f=-0.36) USER MOD ----------------------------------------------------------------- ATOM 87 N CYS A 8 4.122 9.453 4.769 1.00 51.53 N ATOM 88 CA CYS A 8 2.868 8.763 4.693 1.00 51.45 C ATOM 89 C CYS A 8 1.979 9.415 3.636 1.00 24.21 C ATOM 90 O CYS A 8 2.409 10.349 2.950 1.00 25.11 O ATOM 91 CB CYS A 8 2.199 8.648 6.065 1.00 3.41 C ATOM 92 SG CYS A 8 1.989 10.221 6.974 1.00 30.33 S ATOM 0 HA CYS A 8 3.046 7.735 4.376 1.00 51.45 H new ATOM 0 HB2 CYS A 8 1.218 8.191 5.934 1.00 3.41 H new ATOM 0 HB3 CYS A 8 2.788 7.969 6.681 1.00 3.41 H new ATOM 97 N CYS A 9 0.769 8.948 3.492 1.00 32.03 N ATOM 98 CA CYS A 9 -0.047 9.398 2.393 1.00 51.44 C ATOM 99 C CYS A 9 -0.833 10.667 2.753 1.00 14.13 C ATOM 100 O CYS A 9 -0.607 11.268 3.788 1.00 52.14 O ATOM 101 CB CYS A 9 -0.972 8.285 1.963 1.00 43.12 C ATOM 102 SG CYS A 9 -1.245 8.242 0.169 1.00 62.43 S ATOM 0 H CYS A 9 0.329 8.266 4.110 1.00 32.03 H new ATOM 0 HA CYS A 9 0.606 9.659 1.560 1.00 51.44 H new ATOM 0 HB2 CYS A 9 -0.556 7.330 2.285 1.00 43.12 H new ATOM 0 HB3 CYS A 9 -1.931 8.402 2.468 1.00 43.12 H new ATOM 107 N LEU A 10 -1.741 11.073 1.888 1.00 31.42 N ATOM 108 CA LEU A 10 -2.504 12.274 2.101 1.00 1.31 C ATOM 109 C LEU A 10 -3.850 11.915 2.770 1.00 41.43 C ATOM 110 O LEU A 10 -4.065 12.230 3.938 1.00 72.34 O ATOM 111 CB LEU A 10 -2.692 13.008 0.736 1.00 44.02 C ATOM 112 CG LEU A 10 -3.191 14.482 0.733 1.00 45.50 C ATOM 113 CD1 LEU A 10 -3.159 15.031 -0.678 1.00 23.42 C ATOM 114 CD2 LEU A 10 -4.592 14.626 1.288 1.00 12.11 C ATOM 0 H LEU A 10 -1.966 10.579 1.024 1.00 31.42 H new ATOM 0 HA LEU A 10 -1.979 12.954 2.772 1.00 1.31 H new ATOM 0 HB2 LEU A 10 -1.735 12.984 0.215 1.00 44.02 H new ATOM 0 HB3 LEU A 10 -3.393 12.422 0.142 1.00 44.02 H new ATOM 0 HG LEU A 10 -2.519 15.045 1.381 1.00 45.50 H new ATOM 0 HD11 LEU A 10 -3.509 16.063 -0.675 1.00 23.42 H new ATOM 0 HD12 LEU A 10 -2.138 14.995 -1.059 1.00 23.42 H new ATOM 0 HD13 LEU A 10 -3.806 14.430 -1.317 1.00 23.42 H new ATOM 0 HD21 LEU A 10 -4.888 15.675 1.262 1.00 12.11 H new ATOM 0 HD22 LEU A 10 -5.284 14.038 0.685 1.00 12.11 H new ATOM 0 HD23 LEU A 10 -4.614 14.269 2.318 1.00 12.11 H new ATOM 126 N SER A 11 -4.730 11.227 2.040 1.00 75.21 N ATOM 127 CA SER A 11 -6.078 10.854 2.531 1.00 62.40 C ATOM 128 C SER A 11 -6.668 9.848 1.574 1.00 52.23 C ATOM 129 O SER A 11 -6.300 9.837 0.404 1.00 32.34 O ATOM 130 CB SER A 11 -7.017 12.087 2.639 1.00 24.31 C ATOM 131 OG SER A 11 -6.547 13.038 3.596 1.00 73.54 O ATOM 0 H SER A 11 -4.538 10.908 1.090 1.00 75.21 H new ATOM 0 HA SER A 11 -5.982 10.432 3.531 1.00 62.40 H new ATOM 0 HB2 SER A 11 -7.100 12.566 1.663 1.00 24.31 H new ATOM 0 HB3 SER A 11 -8.018 11.757 2.918 1.00 24.31 H new ATOM 0 HG SER A 11 -5.756 12.680 4.051 1.00 73.54 H new ATOM 137 N VAL A 12 -7.569 9.008 2.040 1.00 52.23 N ATOM 138 CA VAL A 12 -8.094 7.969 1.184 1.00 13.02 C ATOM 139 C VAL A 12 -9.584 8.187 0.955 1.00 30.41 C ATOM 140 O VAL A 12 -10.233 8.935 1.693 1.00 45.31 O ATOM 141 CB VAL A 12 -7.878 6.533 1.796 1.00 1.23 C ATOM 142 CG1 VAL A 12 -6.530 6.392 2.460 1.00 0.20 C ATOM 143 CG2 VAL A 12 -8.989 6.080 2.715 1.00 54.30 C ATOM 0 H VAL A 12 -7.946 9.023 2.988 1.00 52.23 H new ATOM 0 HA VAL A 12 -7.551 8.025 0.240 1.00 13.02 H new ATOM 0 HB VAL A 12 -7.905 5.860 0.939 1.00 1.23 H new ATOM 0 HG11 VAL A 12 -6.428 5.386 2.866 1.00 0.20 H new ATOM 0 HG12 VAL A 12 -5.743 6.569 1.727 1.00 0.20 H new ATOM 0 HG13 VAL A 12 -6.444 7.120 3.267 1.00 0.20 H new ATOM 0 HG21 VAL A 12 -8.764 5.083 3.094 1.00 54.30 H new ATOM 0 HG22 VAL A 12 -9.076 6.775 3.551 1.00 54.30 H new ATOM 0 HG23 VAL A 12 -9.929 6.055 2.164 1.00 54.30 H new ATOM 153 N THR A 13 -10.097 7.559 -0.060 1.00 63.22 N ATOM 154 CA THR A 13 -11.513 7.539 -0.327 1.00 64.25 C ATOM 155 C THR A 13 -12.025 6.135 0.057 1.00 34.04 C ATOM 156 O THR A 13 -11.213 5.299 0.484 1.00 52.03 O ATOM 157 CB THR A 13 -11.824 7.911 -1.821 1.00 71.23 C ATOM 158 OG1 THR A 13 -13.222 7.841 -2.097 1.00 31.21 O ATOM 159 CG2 THR A 13 -11.079 7.031 -2.790 1.00 60.21 C ATOM 0 H THR A 13 -9.541 7.038 -0.738 1.00 63.22 H new ATOM 0 HA THR A 13 -12.031 8.294 0.265 1.00 64.25 H new ATOM 0 HB THR A 13 -11.485 8.938 -1.956 1.00 71.23 H new ATOM 0 HG1 THR A 13 -13.383 8.080 -3.034 1.00 31.21 H new ATOM 0 HG21 THR A 13 -11.325 7.324 -3.811 1.00 60.21 H new ATOM 0 HG22 THR A 13 -10.006 7.139 -2.629 1.00 60.21 H new ATOM 0 HG23 THR A 13 -11.366 5.991 -2.632 1.00 60.21 H new ATOM 167 N GLN A 14 -13.334 5.876 -0.055 1.00 34.13 N ATOM 168 CA GLN A 14 -13.900 4.579 0.336 1.00 12.52 C ATOM 169 C GLN A 14 -13.181 3.419 -0.360 1.00 32.23 C ATOM 170 O GLN A 14 -12.768 2.446 0.293 1.00 11.15 O ATOM 171 CB GLN A 14 -15.399 4.507 0.063 1.00 21.31 C ATOM 172 CG GLN A 14 -16.006 3.199 0.533 1.00 51.13 C ATOM 173 CD GLN A 14 -17.488 3.099 0.310 1.00 11.03 C ATOM 174 OE1 GLN A 14 -18.280 3.488 1.163 1.00 41.05 O ATOM 175 NE2 GLN A 14 -17.881 2.571 -0.819 1.00 11.12 N ATOM 0 H GLN A 14 -14.018 6.544 -0.411 1.00 34.13 H new ATOM 0 HA GLN A 14 -13.747 4.485 1.411 1.00 12.52 H new ATOM 0 HB2 GLN A 14 -15.898 5.337 0.563 1.00 21.31 H new ATOM 0 HB3 GLN A 14 -15.578 4.625 -1.006 1.00 21.31 H new ATOM 0 HG2 GLN A 14 -15.515 2.375 0.015 1.00 51.13 H new ATOM 0 HG3 GLN A 14 -15.800 3.076 1.596 1.00 51.13 H new ATOM 0 HE21 GLN A 14 -17.192 2.259 -1.503 1.00 11.12 H new ATOM 0 HE22 GLN A 14 -18.877 2.471 -1.016 1.00 11.12 H new ATOM 184 N LYS A 15 -13.036 3.513 -1.662 1.00 54.40 N ATOM 185 CA LYS A 15 -12.299 2.522 -2.389 1.00 41.11 C ATOM 186 C LYS A 15 -11.514 3.180 -3.533 1.00 4.20 C ATOM 187 O LYS A 15 -11.995 3.272 -4.659 1.00 23.20 O ATOM 188 CB LYS A 15 -13.202 1.411 -2.891 1.00 64.12 C ATOM 189 CG LYS A 15 -12.448 0.265 -3.511 1.00 33.31 C ATOM 190 CD LYS A 15 -13.398 -0.828 -3.933 1.00 30.32 C ATOM 191 CE LYS A 15 -12.685 -1.991 -4.585 1.00 40.53 C ATOM 192 NZ LYS A 15 -13.637 -3.055 -4.971 1.00 12.15 N ATOM 0 H LYS A 15 -13.420 4.266 -2.232 1.00 54.40 H new ATOM 0 HA LYS A 15 -11.584 2.059 -1.709 1.00 41.11 H new ATOM 0 HB2 LYS A 15 -13.801 1.036 -2.061 1.00 64.12 H new ATOM 0 HB3 LYS A 15 -13.896 1.820 -3.625 1.00 64.12 H new ATOM 0 HG2 LYS A 15 -11.884 0.618 -4.375 1.00 33.31 H new ATOM 0 HG3 LYS A 15 -11.724 -0.130 -2.798 1.00 33.31 H new ATOM 0 HD2 LYS A 15 -13.948 -1.184 -3.062 1.00 30.32 H new ATOM 0 HD3 LYS A 15 -14.132 -0.420 -4.628 1.00 30.32 H new ATOM 0 HE2 LYS A 15 -12.148 -1.643 -5.467 1.00 40.53 H new ATOM 0 HE3 LYS A 15 -11.942 -2.396 -3.898 1.00 40.53 H new ATOM 0 HZ1 LYS A 15 -13.119 -3.840 -5.416 1.00 12.15 H new ATOM 0 HZ2 LYS A 15 -14.131 -3.402 -4.125 1.00 12.15 H new ATOM 0 HZ3 LYS A 15 -14.331 -2.672 -5.645 1.00 12.15 H new ATOM 206 N PRO A 16 -10.318 3.713 -3.206 1.00 71.33 N ATOM 207 CA PRO A 16 -9.452 4.448 -4.139 1.00 0.52 C ATOM 208 C PRO A 16 -9.200 3.814 -5.527 1.00 35.40 C ATOM 209 O PRO A 16 -9.809 4.229 -6.521 1.00 64.14 O ATOM 210 CB PRO A 16 -8.137 4.632 -3.366 1.00 21.02 C ATOM 211 CG PRO A 16 -8.302 3.886 -2.082 1.00 63.23 C ATOM 212 CD PRO A 16 -9.736 3.687 -1.865 1.00 23.42 C ATOM 0 HA PRO A 16 -9.955 5.373 -4.420 1.00 0.52 H new ATOM 0 HB2 PRO A 16 -7.293 4.244 -3.936 1.00 21.02 H new ATOM 0 HB3 PRO A 16 -7.939 5.688 -3.180 1.00 21.02 H new ATOM 0 HG2 PRO A 16 -7.785 2.927 -2.127 1.00 63.23 H new ATOM 0 HG3 PRO A 16 -7.864 4.445 -1.255 1.00 63.23 H new ATOM 0 HD2 PRO A 16 -9.934 2.739 -1.365 1.00 23.42 H new ATOM 0 HD3 PRO A 16 -10.155 4.472 -1.236 1.00 23.42 H new ATOM 220 N ILE A 17 -8.330 2.823 -5.596 1.00 43.33 N ATOM 221 CA ILE A 17 -7.916 2.260 -6.884 1.00 43.23 C ATOM 222 C ILE A 17 -7.940 0.740 -6.821 1.00 42.13 C ATOM 223 O ILE A 17 -8.054 0.186 -5.740 1.00 22.15 O ATOM 224 CB ILE A 17 -6.457 2.729 -7.323 1.00 73.34 C ATOM 225 CG1 ILE A 17 -5.307 2.159 -6.416 1.00 72.05 C ATOM 226 CG2 ILE A 17 -6.362 4.246 -7.434 1.00 43.14 C ATOM 227 CD1 ILE A 17 -5.313 2.595 -4.960 1.00 60.34 C ATOM 0 H ILE A 17 -7.894 2.388 -4.783 1.00 43.33 H new ATOM 0 HA ILE A 17 -8.625 2.629 -7.625 1.00 43.23 H new ATOM 0 HB ILE A 17 -6.303 2.299 -8.313 1.00 73.34 H new ATOM 0 HG12 ILE A 17 -5.356 1.071 -6.446 1.00 72.05 H new ATOM 0 HG13 ILE A 17 -4.352 2.447 -6.855 1.00 72.05 H new ATOM 0 HG21 ILE A 17 -5.353 4.526 -7.735 1.00 43.14 H new ATOM 0 HG22 ILE A 17 -7.075 4.602 -8.178 1.00 43.14 H new ATOM 0 HG23 ILE A 17 -6.591 4.697 -6.468 1.00 43.14 H new ATOM 0 HD11 ILE A 17 -4.472 2.136 -4.439 1.00 60.34 H new ATOM 0 HD12 ILE A 17 -5.225 3.680 -4.905 1.00 60.34 H new ATOM 0 HD13 ILE A 17 -6.245 2.282 -4.490 1.00 60.34 H new ATOM 239 N PRO A 18 -7.864 0.045 -7.979 1.00 51.24 N ATOM 240 CA PRO A 18 -7.778 -1.415 -8.009 1.00 24.13 C ATOM 241 C PRO A 18 -6.508 -1.908 -7.291 1.00 34.42 C ATOM 242 O PRO A 18 -5.397 -1.475 -7.594 1.00 45.52 O ATOM 243 CB PRO A 18 -7.702 -1.730 -9.512 1.00 24.01 C ATOM 244 CG PRO A 18 -8.297 -0.542 -10.173 1.00 11.43 C ATOM 245 CD PRO A 18 -7.890 0.617 -9.337 1.00 51.20 C ATOM 0 HA PRO A 18 -8.614 -1.900 -7.506 1.00 24.13 H new ATOM 0 HB2 PRO A 18 -6.672 -1.888 -9.833 1.00 24.01 H new ATOM 0 HB3 PRO A 18 -8.254 -2.638 -9.755 1.00 24.01 H new ATOM 0 HG2 PRO A 18 -7.933 -0.437 -11.195 1.00 11.43 H new ATOM 0 HG3 PRO A 18 -9.382 -0.625 -10.228 1.00 11.43 H new ATOM 0 HD2 PRO A 18 -6.915 1.006 -9.631 1.00 51.20 H new ATOM 0 HD3 PRO A 18 -8.599 1.441 -9.415 1.00 51.20 H new ATOM 253 N GLY A 19 -6.681 -2.818 -6.370 1.00 54.21 N ATOM 254 CA GLY A 19 -5.585 -3.289 -5.561 1.00 10.31 C ATOM 255 C GLY A 19 -4.714 -4.326 -6.226 1.00 64.40 C ATOM 256 O GLY A 19 -3.798 -4.845 -5.619 1.00 12.11 O ATOM 0 H GLY A 19 -7.579 -3.253 -6.159 1.00 54.21 H new ATOM 0 HA2 GLY A 19 -4.965 -2.437 -5.282 1.00 10.31 H new ATOM 0 HA3 GLY A 19 -5.986 -3.708 -4.638 1.00 10.31 H new ATOM 260 N TYR A 20 -5.026 -4.679 -7.427 1.00 72.11 N ATOM 261 CA TYR A 20 -4.220 -5.607 -8.148 1.00 12.34 C ATOM 262 C TYR A 20 -3.266 -4.923 -9.142 1.00 24.01 C ATOM 263 O TYR A 20 -2.477 -5.589 -9.804 1.00 73.44 O ATOM 264 CB TYR A 20 -5.075 -6.689 -8.797 1.00 23.40 C ATOM 265 CG TYR A 20 -5.766 -7.593 -7.789 1.00 41.55 C ATOM 266 CD1 TYR A 20 -5.106 -8.679 -7.251 1.00 50.53 C ATOM 267 CD2 TYR A 20 -7.071 -7.357 -7.378 1.00 54.51 C ATOM 268 CE1 TYR A 20 -5.718 -9.505 -6.332 1.00 31.51 C ATOM 269 CE2 TYR A 20 -7.693 -8.178 -6.460 1.00 25.12 C ATOM 270 CZ TYR A 20 -7.009 -9.253 -5.941 1.00 12.52 C ATOM 271 OH TYR A 20 -7.617 -10.080 -5.025 1.00 31.43 O ATOM 0 H TYR A 20 -5.841 -4.336 -7.935 1.00 72.11 H new ATOM 0 HA TYR A 20 -3.572 -6.101 -7.424 1.00 12.34 H new ATOM 0 HB2 TYR A 20 -5.828 -6.218 -9.428 1.00 23.40 H new ATOM 0 HB3 TYR A 20 -4.447 -7.296 -9.449 1.00 23.40 H new ATOM 0 HD1 TYR A 20 -4.091 -8.886 -7.556 1.00 50.53 H new ATOM 0 HD2 TYR A 20 -7.610 -6.514 -7.785 1.00 54.51 H new ATOM 0 HE1 TYR A 20 -5.183 -10.348 -5.921 1.00 31.51 H new ATOM 0 HE2 TYR A 20 -8.709 -7.978 -6.151 1.00 25.12 H new ATOM 0 HH TYR A 20 -6.941 -10.455 -4.423 1.00 31.43 H new ATOM 281 N ILE A 21 -3.322 -3.587 -9.226 1.00 72.14 N ATOM 282 CA ILE A 21 -2.429 -2.845 -10.148 1.00 14.44 C ATOM 283 C ILE A 21 -1.247 -2.256 -9.383 1.00 24.10 C ATOM 284 O ILE A 21 -0.449 -1.483 -9.920 1.00 4.04 O ATOM 285 CB ILE A 21 -3.155 -1.698 -10.907 1.00 1.33 C ATOM 286 CG1 ILE A 21 -3.656 -0.623 -9.931 1.00 61.22 C ATOM 287 CG2 ILE A 21 -4.303 -2.257 -11.737 1.00 34.52 C ATOM 288 CD1 ILE A 21 -4.327 0.556 -10.594 1.00 73.12 C ATOM 0 H ILE A 21 -3.958 -3.002 -8.684 1.00 72.14 H new ATOM 0 HA ILE A 21 -2.086 -3.570 -10.887 1.00 14.44 H new ATOM 0 HB ILE A 21 -2.440 -1.226 -11.581 1.00 1.33 H new ATOM 0 HG12 ILE A 21 -4.358 -1.081 -9.234 1.00 61.22 H new ATOM 0 HG13 ILE A 21 -2.812 -0.262 -9.343 1.00 61.22 H new ATOM 0 HG21 ILE A 21 -4.802 -1.443 -12.263 1.00 34.52 H new ATOM 0 HG22 ILE A 21 -3.914 -2.972 -12.462 1.00 34.52 H new ATOM 0 HG23 ILE A 21 -5.016 -2.757 -11.082 1.00 34.52 H new ATOM 0 HD11 ILE A 21 -4.650 1.266 -9.833 1.00 73.12 H new ATOM 0 HD12 ILE A 21 -3.623 1.043 -11.269 1.00 73.12 H new ATOM 0 HD13 ILE A 21 -5.193 0.211 -11.159 1.00 73.12 H new ATOM 300 N VAL A 22 -1.150 -2.624 -8.140 1.00 61.43 N ATOM 301 CA VAL A 22 -0.099 -2.161 -7.277 1.00 44.31 C ATOM 302 C VAL A 22 1.128 -3.071 -7.340 1.00 61.00 C ATOM 303 O VAL A 22 1.010 -4.295 -7.349 1.00 44.34 O ATOM 304 CB VAL A 22 -0.604 -1.931 -5.830 1.00 4.35 C ATOM 305 CG1 VAL A 22 -1.386 -3.108 -5.325 1.00 12.41 C ATOM 306 CG2 VAL A 22 0.535 -1.621 -4.898 1.00 0.03 C ATOM 0 H VAL A 22 -1.806 -3.262 -7.689 1.00 61.43 H new ATOM 0 HA VAL A 22 0.224 -1.188 -7.646 1.00 44.31 H new ATOM 0 HB VAL A 22 -1.271 -1.069 -5.857 1.00 4.35 H new ATOM 0 HG11 VAL A 22 -1.724 -2.911 -4.308 1.00 12.41 H new ATOM 0 HG12 VAL A 22 -2.250 -3.274 -5.969 1.00 12.41 H new ATOM 0 HG13 VAL A 22 -0.753 -3.995 -5.331 1.00 12.41 H new ATOM 0 HG21 VAL A 22 0.149 -1.465 -3.891 1.00 0.03 H new ATOM 0 HG22 VAL A 22 1.237 -2.454 -4.892 1.00 0.03 H new ATOM 0 HG23 VAL A 22 1.046 -0.719 -5.235 1.00 0.03 H new ATOM 316 N ARG A 23 2.290 -2.449 -7.411 1.00 61.31 N ATOM 317 CA ARG A 23 3.547 -3.137 -7.545 1.00 65.35 C ATOM 318 C ARG A 23 4.039 -3.513 -6.131 1.00 73.13 C ATOM 319 O ARG A 23 4.301 -4.681 -5.840 1.00 24.20 O ATOM 320 CB ARG A 23 4.558 -2.184 -8.238 1.00 14.13 C ATOM 321 CG ARG A 23 5.708 -2.871 -8.993 1.00 55.15 C ATOM 322 CD ARG A 23 6.579 -3.719 -8.102 1.00 24.00 C ATOM 323 NE ARG A 23 7.608 -4.433 -8.850 1.00 54.25 N ATOM 324 CZ ARG A 23 8.597 -5.150 -8.303 1.00 22.43 C ATOM 325 NH1 ARG A 23 8.742 -5.185 -6.975 1.00 33.43 N ATOM 326 NH2 ARG A 23 9.451 -5.800 -9.083 1.00 32.34 N ATOM 0 H ARG A 23 2.381 -1.434 -7.376 1.00 61.31 H new ATOM 0 HA ARG A 23 3.444 -4.041 -8.145 1.00 65.35 H new ATOM 0 HB2 ARG A 23 4.013 -1.553 -8.939 1.00 14.13 H new ATOM 0 HB3 ARG A 23 4.986 -1.525 -7.482 1.00 14.13 H new ATOM 0 HG2 ARG A 23 5.293 -3.495 -9.785 1.00 55.15 H new ATOM 0 HG3 ARG A 23 6.323 -2.111 -9.475 1.00 55.15 H new ATOM 0 HD2 ARG A 23 7.052 -3.086 -7.351 1.00 24.00 H new ATOM 0 HD3 ARG A 23 5.957 -4.437 -7.567 1.00 24.00 H new ATOM 0 HE ARG A 23 7.571 -4.382 -9.868 1.00 54.25 H new ATOM 0 HH11 ARG A 23 8.099 -4.665 -6.378 1.00 33.43 H new ATOM 0 HH12 ARG A 23 9.496 -5.732 -6.559 1.00 33.43 H new ATOM 0 HH21 ARG A 23 9.353 -5.753 -10.097 1.00 32.34 H new ATOM 0 HH22 ARG A 23 10.206 -6.347 -8.668 1.00 32.34 H new ATOM 340 N ASN A 24 4.149 -2.501 -5.280 1.00 30.42 N ATOM 341 CA ASN A 24 4.545 -2.643 -3.871 1.00 34.43 C ATOM 342 C ASN A 24 3.735 -1.686 -3.044 1.00 42.35 C ATOM 343 O ASN A 24 3.185 -0.716 -3.579 1.00 33.32 O ATOM 344 CB ASN A 24 6.051 -2.356 -3.629 1.00 0.52 C ATOM 345 CG ASN A 24 6.997 -3.414 -4.159 1.00 72.00 C ATOM 346 OD1 ASN A 24 7.461 -3.350 -5.290 1.00 3.33 O ATOM 347 ND2 ASN A 24 7.297 -4.394 -3.343 1.00 64.10 N ATOM 0 H ASN A 24 3.963 -1.535 -5.549 1.00 30.42 H new ATOM 0 HA ASN A 24 4.363 -3.679 -3.587 1.00 34.43 H new ATOM 0 HB2 ASN A 24 6.302 -1.401 -4.091 1.00 0.52 H new ATOM 0 HB3 ASN A 24 6.217 -2.245 -2.557 1.00 0.52 H new ATOM 0 HD21 ASN A 24 7.934 -5.132 -3.644 1.00 64.10 H new ATOM 0 HD22 ASN A 24 6.894 -4.419 -2.406 1.00 64.10 H new ATOM 354 N PHE A 25 3.648 -1.925 -1.766 1.00 32.54 N ATOM 355 CA PHE A 25 2.879 -1.057 -0.904 1.00 65.31 C ATOM 356 C PHE A 25 3.686 -0.695 0.320 1.00 41.25 C ATOM 357 O PHE A 25 4.615 -1.414 0.701 1.00 12.23 O ATOM 358 CB PHE A 25 1.565 -1.737 -0.444 1.00 21.31 C ATOM 359 CG PHE A 25 1.765 -2.929 0.478 1.00 42.10 C ATOM 360 CD1 PHE A 25 2.134 -4.162 -0.023 1.00 11.25 C ATOM 361 CD2 PHE A 25 1.597 -2.795 1.850 1.00 42.44 C ATOM 362 CE1 PHE A 25 2.330 -5.238 0.818 1.00 30.32 C ATOM 363 CE2 PHE A 25 1.794 -3.867 2.693 1.00 4.51 C ATOM 364 CZ PHE A 25 2.160 -5.089 2.176 1.00 25.21 C ATOM 0 H PHE A 25 4.097 -2.710 -1.294 1.00 32.54 H new ATOM 0 HA PHE A 25 2.634 -0.162 -1.476 1.00 65.31 H new ATOM 0 HB2 PHE A 25 0.947 -0.998 0.066 1.00 21.31 H new ATOM 0 HB3 PHE A 25 1.011 -2.063 -1.324 1.00 21.31 H new ATOM 0 HD1 PHE A 25 2.271 -4.286 -1.087 1.00 11.25 H new ATOM 0 HD2 PHE A 25 1.308 -1.839 2.261 1.00 42.44 H new ATOM 0 HE1 PHE A 25 2.617 -6.197 0.411 1.00 30.32 H new ATOM 0 HE2 PHE A 25 1.661 -3.749 3.758 1.00 4.51 H new ATOM 0 HZ PHE A 25 2.314 -5.930 2.835 1.00 25.21 H new ATOM 374 N HIS A 26 3.341 0.406 0.930 1.00 73.44 N ATOM 375 CA HIS A 26 3.924 0.773 2.202 1.00 64.54 C ATOM 376 C HIS A 26 2.791 0.959 3.177 1.00 50.44 C ATOM 377 O HIS A 26 1.966 1.871 3.017 1.00 1.44 O ATOM 378 CB HIS A 26 4.796 2.057 2.138 1.00 51.12 C ATOM 379 CG HIS A 26 5.956 1.989 1.184 1.00 14.11 C ATOM 380 ND1 HIS A 26 6.375 3.061 0.428 1.00 14.32 N ATOM 381 CD2 HIS A 26 6.803 0.981 0.891 1.00 21.21 C ATOM 382 CE1 HIS A 26 7.424 2.707 -0.285 1.00 60.04 C ATOM 383 NE2 HIS A 26 7.703 1.451 -0.023 1.00 50.45 N ATOM 0 H HIS A 26 2.657 1.070 0.569 1.00 73.44 H new ATOM 0 HA HIS A 26 4.602 -0.022 2.514 1.00 64.54 H new ATOM 0 HB2 HIS A 26 4.161 2.896 1.855 1.00 51.12 H new ATOM 0 HB3 HIS A 26 5.178 2.269 3.137 1.00 51.12 H new ATOM 0 HD2 HIS A 26 6.775 -0.017 1.304 1.00 21.21 H new ATOM 0 HE1 HIS A 26 7.964 3.343 -0.970 1.00 60.04 H new ATOM 0 HE2 HIS A 26 8.467 0.914 -0.434 1.00 50.45 H new ATOM 392 N TYR A 27 2.717 0.082 4.149 1.00 3.13 N ATOM 393 CA TYR A 27 1.671 0.119 5.134 1.00 33.20 C ATOM 394 C TYR A 27 2.075 1.115 6.186 1.00 21.32 C ATOM 395 O TYR A 27 2.920 0.828 7.047 1.00 63.33 O ATOM 396 CB TYR A 27 1.494 -1.265 5.740 1.00 3.10 C ATOM 397 CG TYR A 27 0.195 -1.436 6.460 1.00 32.25 C ATOM 398 CD1 TYR A 27 -0.976 -1.377 5.751 1.00 72.42 C ATOM 399 CD2 TYR A 27 0.132 -1.666 7.820 1.00 25.23 C ATOM 400 CE1 TYR A 27 -2.186 -1.535 6.349 1.00 51.04 C ATOM 401 CE2 TYR A 27 -1.089 -1.833 8.450 1.00 53.22 C ATOM 402 CZ TYR A 27 -2.251 -1.765 7.707 1.00 14.13 C ATOM 403 OH TYR A 27 -3.479 -1.928 8.320 1.00 31.14 O ATOM 0 H TYR A 27 3.384 -0.679 4.277 1.00 3.13 H new ATOM 0 HA TYR A 27 0.721 0.414 4.689 1.00 33.20 H new ATOM 0 HB2 TYR A 27 1.563 -2.012 4.949 1.00 3.10 H new ATOM 0 HB3 TYR A 27 2.313 -1.458 6.433 1.00 3.10 H new ATOM 0 HD1 TYR A 27 -0.936 -1.200 4.686 1.00 72.42 H new ATOM 0 HD2 TYR A 27 1.043 -1.716 8.397 1.00 25.23 H new ATOM 0 HE1 TYR A 27 -3.092 -1.481 5.764 1.00 51.04 H new ATOM 0 HE2 TYR A 27 -1.133 -2.015 9.514 1.00 53.22 H new ATOM 0 HH TYR A 27 -3.348 -2.083 9.279 1.00 31.14 H new ATOM 413 N LEU A 28 1.533 2.285 6.089 1.00 3.21 N ATOM 414 CA LEU A 28 1.936 3.366 6.934 1.00 72.14 C ATOM 415 C LEU A 28 0.849 3.765 7.883 1.00 13.25 C ATOM 416 O LEU A 28 -0.311 3.917 7.505 1.00 54.42 O ATOM 417 CB LEU A 28 2.382 4.529 6.093 1.00 61.02 C ATOM 418 CG LEU A 28 3.537 4.240 5.141 1.00 11.33 C ATOM 419 CD1 LEU A 28 3.906 5.483 4.429 1.00 73.42 C ATOM 420 CD2 LEU A 28 4.743 3.670 5.879 1.00 62.44 C ATOM 0 H LEU A 28 0.798 2.521 5.422 1.00 3.21 H new ATOM 0 HA LEU A 28 2.775 3.030 7.544 1.00 72.14 H new ATOM 0 HB2 LEU A 28 1.531 4.881 5.509 1.00 61.02 H new ATOM 0 HB3 LEU A 28 2.674 5.344 6.755 1.00 61.02 H new ATOM 0 HG LEU A 28 3.213 3.488 4.422 1.00 11.33 H new ATOM 0 HD11 LEU A 28 4.732 5.280 3.747 1.00 73.42 H new ATOM 0 HD12 LEU A 28 3.048 5.846 3.863 1.00 73.42 H new ATOM 0 HD13 LEU A 28 4.210 6.240 5.152 1.00 73.42 H new ATOM 0 HD21 LEU A 28 5.546 3.476 5.168 1.00 62.44 H new ATOM 0 HD22 LEU A 28 5.084 4.386 6.626 1.00 62.44 H new ATOM 0 HD23 LEU A 28 4.462 2.739 6.371 1.00 62.44 H new ATOM 432 N LEU A 29 1.229 3.949 9.103 1.00 44.43 N ATOM 433 CA LEU A 29 0.288 4.201 10.178 1.00 72.35 C ATOM 434 C LEU A 29 0.846 5.205 11.151 1.00 62.33 C ATOM 435 O LEU A 29 2.030 5.535 11.113 1.00 1.03 O ATOM 436 CB LEU A 29 -0.006 2.904 10.955 1.00 70.22 C ATOM 437 CG LEU A 29 -0.642 1.744 10.194 1.00 62.20 C ATOM 438 CD1 LEU A 29 -0.810 0.551 11.117 1.00 33.40 C ATOM 439 CD2 LEU A 29 -1.985 2.142 9.596 1.00 22.05 C ATOM 0 H LEU A 29 2.205 3.931 9.399 1.00 44.43 H new ATOM 0 HA LEU A 29 -0.626 4.586 9.726 1.00 72.35 H new ATOM 0 HB2 LEU A 29 0.932 2.550 11.381 1.00 70.22 H new ATOM 0 HB3 LEU A 29 -0.661 3.155 11.790 1.00 70.22 H new ATOM 0 HG LEU A 29 0.021 1.473 9.372 1.00 62.20 H new ATOM 0 HD11 LEU A 29 -1.264 -0.273 10.567 1.00 33.40 H new ATOM 0 HD12 LEU A 29 0.165 0.242 11.493 1.00 33.40 H new ATOM 0 HD13 LEU A 29 -1.452 0.826 11.954 1.00 33.40 H new ATOM 0 HD21 LEU A 29 -2.411 1.293 9.061 1.00 22.05 H new ATOM 0 HD22 LEU A 29 -2.663 2.445 10.394 1.00 22.05 H new ATOM 0 HD23 LEU A 29 -1.844 2.973 8.905 1.00 22.05 H new ATOM 451 N ILE A 30 0.006 5.670 12.049 1.00 61.25 N ATOM 452 CA ILE A 30 0.465 6.506 13.142 1.00 45.13 C ATOM 453 C ILE A 30 1.101 5.573 14.168 1.00 2.23 C ATOM 454 O ILE A 30 2.045 5.942 14.886 1.00 34.43 O ATOM 455 CB ILE A 30 -0.676 7.314 13.807 1.00 4.12 C ATOM 456 CG1 ILE A 30 -1.420 8.153 12.755 1.00 3.21 C ATOM 457 CG2 ILE A 30 -0.089 8.230 14.887 1.00 42.14 C ATOM 458 CD1 ILE A 30 -2.580 8.958 13.312 1.00 55.05 C ATOM 0 H ILE A 30 -0.997 5.485 12.046 1.00 61.25 H new ATOM 0 HA ILE A 30 1.169 7.243 12.756 1.00 45.13 H new ATOM 0 HB ILE A 30 -1.384 6.622 14.263 1.00 4.12 H new ATOM 0 HG12 ILE A 30 -0.712 8.834 12.283 1.00 3.21 H new ATOM 0 HG13 ILE A 30 -1.793 7.490 11.975 1.00 3.21 H new ATOM 0 HG21 ILE A 30 -0.891 8.800 15.356 1.00 42.14 H new ATOM 0 HG22 ILE A 30 0.416 7.626 15.641 1.00 42.14 H new ATOM 0 HG23 ILE A 30 0.626 8.916 14.433 1.00 42.14 H new ATOM 0 HD11 ILE A 30 -3.052 9.522 12.507 1.00 55.05 H new ATOM 0 HD12 ILE A 30 -3.310 8.283 13.759 1.00 55.05 H new ATOM 0 HD13 ILE A 30 -2.212 9.648 14.071 1.00 55.05 H new ATOM 470 N LYS A 31 0.570 4.339 14.206 1.00 35.22 N ATOM 471 CA LYS A 31 1.118 3.264 15.014 1.00 55.45 C ATOM 472 C LYS A 31 2.569 3.034 14.668 1.00 34.51 C ATOM 473 O LYS A 31 3.410 2.785 15.533 1.00 41.40 O ATOM 474 CB LYS A 31 0.344 2.001 14.782 1.00 41.41 C ATOM 475 CG LYS A 31 -1.041 2.107 15.313 1.00 33.12 C ATOM 476 CD LYS A 31 -1.715 0.796 15.294 1.00 73.44 C ATOM 477 CE LYS A 31 -3.020 0.885 15.998 1.00 5.10 C ATOM 478 NZ LYS A 31 -4.036 1.679 15.266 1.00 45.22 N ATOM 0 H LYS A 31 -0.255 4.070 13.670 1.00 35.22 H new ATOM 0 HA LYS A 31 1.042 3.548 16.064 1.00 55.45 H new ATOM 0 HB2 LYS A 31 0.310 1.784 13.714 1.00 41.41 H new ATOM 0 HB3 LYS A 31 0.856 1.166 15.261 1.00 41.41 H new ATOM 0 HG2 LYS A 31 -1.015 2.492 16.332 1.00 33.12 H new ATOM 0 HG3 LYS A 31 -1.609 2.821 14.717 1.00 33.12 H new ATOM 0 HD2 LYS A 31 -1.869 0.472 14.265 1.00 73.44 H new ATOM 0 HD3 LYS A 31 -1.085 0.047 15.773 1.00 73.44 H new ATOM 0 HE2 LYS A 31 -3.405 -0.122 16.160 1.00 5.10 H new ATOM 0 HE3 LYS A 31 -2.863 1.329 16.981 1.00 5.10 H new ATOM 0 HZ1 LYS A 31 -4.940 1.644 15.779 1.00 45.22 H new ATOM 0 HZ2 LYS A 31 -3.718 2.666 15.193 1.00 45.22 H new ATOM 0 HZ3 LYS A 31 -4.164 1.285 14.312 1.00 45.22 H new ATOM 492 N ASP A 32 2.855 3.122 13.379 1.00 24.23 N ATOM 493 CA ASP A 32 4.207 3.053 12.888 1.00 74.22 C ATOM 494 C ASP A 32 4.886 4.373 13.199 1.00 32.31 C ATOM 495 O ASP A 32 5.891 4.409 13.898 1.00 1.42 O ATOM 496 CB ASP A 32 4.218 2.775 11.383 1.00 73.02 C ATOM 497 CG ASP A 32 5.614 2.775 10.785 1.00 74.12 C ATOM 498 OD1 ASP A 32 6.087 3.854 10.367 1.00 33.21 O ATOM 499 OD2 ASP A 32 6.249 1.698 10.710 1.00 23.10 O ATOM 0 H ASP A 32 2.152 3.243 12.650 1.00 24.23 H new ATOM 0 HA ASP A 32 4.743 2.237 13.372 1.00 74.22 H new ATOM 0 HB2 ASP A 32 3.749 1.809 11.195 1.00 73.02 H new ATOM 0 HB3 ASP A 32 3.613 3.527 10.877 1.00 73.02 H new ATOM 504 N GLY A 33 4.319 5.462 12.711 1.00 72.42 N ATOM 505 CA GLY A 33 4.839 6.758 13.054 1.00 1.43 C ATOM 506 C GLY A 33 4.787 7.760 11.937 1.00 60.11 C ATOM 507 O GLY A 33 5.759 7.928 11.195 1.00 40.22 O ATOM 0 H GLY A 33 3.512 5.469 12.087 1.00 72.42 H new ATOM 0 HA2 GLY A 33 4.278 7.149 13.903 1.00 1.43 H new ATOM 0 HA3 GLY A 33 5.873 6.647 13.379 1.00 1.43 H new ATOM 511 N CYS A 34 3.659 8.417 11.820 1.00 33.20 N ATOM 512 CA CYS A 34 3.452 9.498 10.887 1.00 20.31 C ATOM 513 C CYS A 34 2.132 10.143 11.290 1.00 55.51 C ATOM 514 O CYS A 34 1.446 9.598 12.157 1.00 54.33 O ATOM 515 CB CYS A 34 3.430 9.001 9.432 1.00 73.40 C ATOM 516 SG CYS A 34 3.618 10.343 8.180 1.00 73.12 S ATOM 0 H CYS A 34 2.837 8.209 12.387 1.00 33.20 H new ATOM 0 HA CYS A 34 4.270 10.218 10.926 1.00 20.31 H new ATOM 0 HB2 CYS A 34 4.231 8.275 9.294 1.00 73.40 H new ATOM 0 HB3 CYS A 34 2.491 8.478 9.251 1.00 73.40 H new ATOM 521 N ARG A 35 1.759 11.264 10.696 1.00 50.32 N ATOM 522 CA ARG A 35 0.559 11.984 11.158 1.00 71.14 C ATOM 523 C ARG A 35 -0.747 11.525 10.492 1.00 21.53 C ATOM 524 O ARG A 35 -1.825 12.015 10.836 1.00 2.12 O ATOM 525 CB ARG A 35 0.724 13.508 11.035 1.00 74.33 C ATOM 526 CG ARG A 35 0.844 14.050 9.612 1.00 34.45 C ATOM 527 CD ARG A 35 0.990 15.565 9.635 1.00 42.32 C ATOM 528 NE ARG A 35 1.028 16.161 8.293 1.00 50.53 N ATOM 529 CZ ARG A 35 1.303 17.450 8.034 1.00 53.34 C ATOM 530 NH1 ARG A 35 1.581 18.288 9.035 1.00 23.21 N ATOM 531 NH2 ARG A 35 1.288 17.898 6.779 1.00 13.21 N ATOM 0 H ARG A 35 2.248 11.696 9.912 1.00 50.32 H new ATOM 0 HA ARG A 35 0.468 11.724 12.213 1.00 71.14 H new ATOM 0 HB2 ARG A 35 -0.129 13.987 11.515 1.00 74.33 H new ATOM 0 HB3 ARG A 35 1.612 13.805 11.593 1.00 74.33 H new ATOM 0 HG2 ARG A 35 1.705 13.602 9.116 1.00 34.45 H new ATOM 0 HG3 ARG A 35 -0.037 13.771 9.034 1.00 34.45 H new ATOM 0 HD2 ARG A 35 0.159 15.996 10.194 1.00 42.32 H new ATOM 0 HD3 ARG A 35 1.903 15.828 10.169 1.00 42.32 H new ATOM 0 HE ARG A 35 0.831 15.551 7.499 1.00 50.53 H new ATOM 0 HH11 ARG A 35 1.585 17.950 9.997 1.00 23.21 H new ATOM 0 HH12 ARG A 35 1.790 19.267 8.838 1.00 23.21 H new ATOM 0 HH21 ARG A 35 1.067 17.262 6.013 1.00 13.21 H new ATOM 0 HH22 ARG A 35 1.497 18.877 6.585 1.00 13.21 H new ATOM 545 N VAL A 36 -0.663 10.609 9.560 1.00 45.43 N ATOM 546 CA VAL A 36 -1.851 10.102 8.886 1.00 14.31 C ATOM 547 C VAL A 36 -1.669 8.635 8.464 1.00 32.15 C ATOM 548 O VAL A 36 -0.709 8.288 7.766 1.00 70.22 O ATOM 549 CB VAL A 36 -2.290 11.022 7.683 1.00 53.32 C ATOM 550 CG1 VAL A 36 -1.140 11.300 6.755 1.00 13.32 C ATOM 551 CG2 VAL A 36 -3.459 10.420 6.905 1.00 50.42 C ATOM 0 H VAL A 36 0.213 10.193 9.244 1.00 45.43 H new ATOM 0 HA VAL A 36 -2.670 10.131 9.604 1.00 14.31 H new ATOM 0 HB VAL A 36 -2.621 11.966 8.116 1.00 53.32 H new ATOM 0 HG11 VAL A 36 -1.478 11.937 5.937 1.00 13.32 H new ATOM 0 HG12 VAL A 36 -0.344 11.805 7.303 1.00 13.32 H new ATOM 0 HG13 VAL A 36 -0.763 10.360 6.351 1.00 13.32 H new ATOM 0 HG21 VAL A 36 -3.731 11.084 6.085 1.00 50.42 H new ATOM 0 HG22 VAL A 36 -3.168 9.449 6.504 1.00 50.42 H new ATOM 0 HG23 VAL A 36 -4.314 10.296 7.570 1.00 50.42 H new ATOM 561 N PRO A 37 -2.566 7.744 8.927 1.00 55.35 N ATOM 562 CA PRO A 37 -2.496 6.335 8.609 1.00 5.34 C ATOM 563 C PRO A 37 -3.216 5.992 7.305 1.00 51.43 C ATOM 564 O PRO A 37 -4.391 6.366 7.099 1.00 43.23 O ATOM 565 CB PRO A 37 -3.198 5.683 9.795 1.00 61.13 C ATOM 566 CG PRO A 37 -4.211 6.690 10.251 1.00 15.23 C ATOM 567 CD PRO A 37 -3.717 8.050 9.807 1.00 5.11 C ATOM 0 HA PRO A 37 -1.471 5.998 8.458 1.00 5.34 H new ATOM 0 HB2 PRO A 37 -3.675 4.747 9.505 1.00 61.13 H new ATOM 0 HB3 PRO A 37 -2.491 5.447 10.590 1.00 61.13 H new ATOM 0 HG2 PRO A 37 -5.189 6.476 9.819 1.00 15.23 H new ATOM 0 HG3 PRO A 37 -4.327 6.657 11.334 1.00 15.23 H new ATOM 0 HD2 PRO A 37 -4.491 8.601 9.274 1.00 5.11 H new ATOM 0 HD3 PRO A 37 -3.417 8.663 10.657 1.00 5.11 H new ATOM 575 N ALA A 38 -2.527 5.273 6.451 1.00 42.34 N ATOM 576 CA ALA A 38 -3.032 4.854 5.164 1.00 11.22 C ATOM 577 C ALA A 38 -2.002 3.976 4.511 1.00 22.50 C ATOM 578 O ALA A 38 -0.806 4.149 4.743 1.00 60.13 O ATOM 579 CB ALA A 38 -3.311 6.062 4.264 1.00 32.45 C ATOM 0 H ALA A 38 -1.576 4.955 6.636 1.00 42.34 H new ATOM 0 HA ALA A 38 -3.967 4.312 5.308 1.00 11.22 H new ATOM 0 HB1 ALA A 38 -3.690 5.719 3.301 1.00 32.45 H new ATOM 0 HB2 ALA A 38 -4.053 6.705 4.738 1.00 32.45 H new ATOM 0 HB3 ALA A 38 -2.389 6.623 4.112 1.00 32.45 H new ATOM 585 N VAL A 39 -2.427 3.061 3.709 1.00 74.45 N ATOM 586 CA VAL A 39 -1.490 2.241 3.013 1.00 22.50 C ATOM 587 C VAL A 39 -1.335 2.808 1.636 1.00 42.13 C ATOM 588 O VAL A 39 -2.328 3.100 0.954 1.00 32.21 O ATOM 589 CB VAL A 39 -1.904 0.725 2.969 1.00 42.21 C ATOM 590 CG1 VAL A 39 -3.231 0.507 2.277 1.00 5.34 C ATOM 591 CG2 VAL A 39 -0.829 -0.117 2.303 1.00 50.33 C ATOM 0 H VAL A 39 -3.409 2.861 3.518 1.00 74.45 H new ATOM 0 HA VAL A 39 -0.540 2.253 3.548 1.00 22.50 H new ATOM 0 HB VAL A 39 -2.016 0.407 4.006 1.00 42.21 H new ATOM 0 HG11 VAL A 39 -3.469 -0.557 2.274 1.00 5.34 H new ATOM 0 HG12 VAL A 39 -4.012 1.053 2.807 1.00 5.34 H new ATOM 0 HG13 VAL A 39 -3.170 0.868 1.250 1.00 5.34 H new ATOM 0 HG21 VAL A 39 -1.142 -1.161 2.287 1.00 50.33 H new ATOM 0 HG22 VAL A 39 -0.674 0.231 1.282 1.00 50.33 H new ATOM 0 HG23 VAL A 39 0.102 -0.027 2.862 1.00 50.33 H new ATOM 601 N VAL A 40 -0.121 3.053 1.246 1.00 73.01 N ATOM 602 CA VAL A 40 0.093 3.594 -0.023 1.00 71.15 C ATOM 603 C VAL A 40 0.314 2.470 -1.000 1.00 44.24 C ATOM 604 O VAL A 40 1.145 1.568 -0.775 1.00 74.14 O ATOM 605 CB VAL A 40 1.273 4.619 -0.062 1.00 75.51 C ATOM 606 CG1 VAL A 40 1.151 5.663 1.025 1.00 42.52 C ATOM 607 CG2 VAL A 40 2.635 3.971 -0.053 1.00 12.11 C ATOM 0 H VAL A 40 0.719 2.882 1.798 1.00 73.01 H new ATOM 0 HA VAL A 40 -0.795 4.162 -0.302 1.00 71.15 H new ATOM 0 HB VAL A 40 1.186 5.125 -1.023 1.00 75.51 H new ATOM 0 HG11 VAL A 40 1.991 6.355 0.961 1.00 42.52 H new ATOM 0 HG12 VAL A 40 0.218 6.213 0.899 1.00 42.52 H new ATOM 0 HG13 VAL A 40 1.156 5.175 2.000 1.00 42.52 H new ATOM 0 HG21 VAL A 40 3.405 4.742 -0.081 1.00 12.11 H new ATOM 0 HG22 VAL A 40 2.749 3.377 0.854 1.00 12.11 H new ATOM 0 HG23 VAL A 40 2.736 3.325 -0.925 1.00 12.11 H new ATOM 617 N PHE A 41 -0.455 2.467 -2.013 1.00 20.22 N ATOM 618 CA PHE A 41 -0.286 1.522 -3.046 1.00 14.44 C ATOM 619 C PHE A 41 0.455 2.141 -4.176 1.00 23.42 C ATOM 620 O PHE A 41 -0.037 3.068 -4.807 1.00 52.15 O ATOM 621 CB PHE A 41 -1.612 0.939 -3.536 1.00 55.23 C ATOM 622 CG PHE A 41 -2.280 -0.014 -2.582 1.00 33.43 C ATOM 623 CD1 PHE A 41 -1.562 -1.047 -2.006 1.00 70.05 C ATOM 624 CD2 PHE A 41 -3.619 0.100 -2.290 1.00 25.12 C ATOM 625 CE1 PHE A 41 -2.157 -1.942 -1.158 1.00 72.13 C ATOM 626 CE2 PHE A 41 -4.228 -0.803 -1.445 1.00 24.32 C ATOM 627 CZ PHE A 41 -3.488 -1.829 -0.878 1.00 1.21 C ATOM 0 H PHE A 41 -1.225 3.122 -2.154 1.00 20.22 H new ATOM 0 HA PHE A 41 0.289 0.692 -2.636 1.00 14.44 H new ATOM 0 HB2 PHE A 41 -2.298 1.760 -3.745 1.00 55.23 H new ATOM 0 HB3 PHE A 41 -1.437 0.422 -4.480 1.00 55.23 H new ATOM 0 HD1 PHE A 41 -0.510 -1.149 -2.230 1.00 70.05 H new ATOM 0 HD2 PHE A 41 -4.197 0.902 -2.725 1.00 25.12 H new ATOM 0 HE1 PHE A 41 -1.575 -2.735 -0.712 1.00 72.13 H new ATOM 0 HE2 PHE A 41 -5.281 -0.711 -1.225 1.00 24.32 H new ATOM 0 HZ PHE A 41 -3.964 -2.537 -0.216 1.00 1.21 H new ATOM 637 N THR A 42 1.643 1.667 -4.399 1.00 72.31 N ATOM 638 CA THR A 42 2.434 2.104 -5.501 1.00 23.53 C ATOM 639 C THR A 42 1.978 1.378 -6.751 1.00 62.01 C ATOM 640 O THR A 42 2.271 0.195 -6.938 1.00 1.24 O ATOM 641 CB THR A 42 3.929 1.841 -5.238 1.00 34.42 C ATOM 642 OG1 THR A 42 4.355 2.608 -4.101 1.00 21.24 O ATOM 643 CG2 THR A 42 4.783 2.190 -6.452 1.00 45.51 C ATOM 0 H THR A 42 2.091 0.961 -3.815 1.00 72.31 H new ATOM 0 HA THR A 42 2.305 3.178 -5.635 1.00 23.53 H new ATOM 0 HB THR A 42 4.059 0.777 -5.038 1.00 34.42 H new ATOM 0 HG1 THR A 42 4.672 3.486 -4.399 1.00 21.24 H new ATOM 0 HG21 THR A 42 5.831 1.991 -6.229 1.00 45.51 H new ATOM 0 HG22 THR A 42 4.472 1.583 -7.302 1.00 45.51 H new ATOM 0 HG23 THR A 42 4.657 3.245 -6.694 1.00 45.51 H new ATOM 651 N THR A 43 1.225 2.061 -7.570 1.00 32.04 N ATOM 652 CA THR A 43 0.702 1.485 -8.775 1.00 43.45 C ATOM 653 C THR A 43 1.820 1.231 -9.785 1.00 35.21 C ATOM 654 O THR A 43 2.952 1.716 -9.603 1.00 14.02 O ATOM 655 CB THR A 43 -0.368 2.404 -9.384 1.00 34.53 C ATOM 656 OG1 THR A 43 0.195 3.715 -9.622 1.00 63.42 O ATOM 657 CG2 THR A 43 -1.556 2.531 -8.436 1.00 23.44 C ATOM 0 H THR A 43 0.958 3.034 -7.419 1.00 32.04 H new ATOM 0 HA THR A 43 0.243 0.528 -8.526 1.00 43.45 H new ATOM 0 HB THR A 43 -0.707 1.972 -10.326 1.00 34.53 H new ATOM 0 HG1 THR A 43 -0.489 4.299 -10.012 1.00 63.42 H new ATOM 0 HG21 THR A 43 -2.307 3.185 -8.879 1.00 23.44 H new ATOM 0 HG22 THR A 43 -1.989 1.546 -8.262 1.00 23.44 H new ATOM 0 HG23 THR A 43 -1.222 2.953 -7.488 1.00 23.44 H new ATOM 665 N LEU A 44 1.517 0.477 -10.838 1.00 20.53 N ATOM 666 CA LEU A 44 2.463 0.188 -11.895 1.00 41.41 C ATOM 667 C LEU A 44 2.943 1.483 -12.543 1.00 32.44 C ATOM 668 O LEU A 44 4.062 1.570 -13.035 1.00 33.01 O ATOM 669 CB LEU A 44 1.801 -0.708 -12.934 1.00 30.04 C ATOM 670 CG LEU A 44 1.320 -2.080 -12.446 1.00 2.34 C ATOM 671 CD1 LEU A 44 0.647 -2.845 -13.571 1.00 32.44 C ATOM 672 CD2 LEU A 44 2.473 -2.888 -11.867 1.00 53.53 C ATOM 0 H LEU A 44 0.601 0.050 -10.976 1.00 20.53 H new ATOM 0 HA LEU A 44 3.327 -0.326 -11.474 1.00 41.41 H new ATOM 0 HB2 LEU A 44 0.946 -0.175 -13.350 1.00 30.04 H new ATOM 0 HB3 LEU A 44 2.507 -0.864 -13.750 1.00 30.04 H new ATOM 0 HG LEU A 44 0.589 -1.917 -11.655 1.00 2.34 H new ATOM 0 HD11 LEU A 44 0.314 -3.815 -13.203 1.00 32.44 H new ATOM 0 HD12 LEU A 44 -0.212 -2.280 -13.933 1.00 32.44 H new ATOM 0 HD13 LEU A 44 1.355 -2.990 -14.387 1.00 32.44 H new ATOM 0 HD21 LEU A 44 2.105 -3.856 -11.528 1.00 53.53 H new ATOM 0 HD22 LEU A 44 3.234 -3.037 -12.633 1.00 53.53 H new ATOM 0 HD23 LEU A 44 2.907 -2.350 -11.024 1.00 53.53 H new ATOM 684 N ARG A 45 2.076 2.478 -12.514 1.00 3.11 N ATOM 685 CA ARG A 45 2.362 3.812 -13.007 1.00 41.14 C ATOM 686 C ARG A 45 3.468 4.484 -12.174 1.00 63.24 C ATOM 687 O ARG A 45 4.190 5.346 -12.671 1.00 31.41 O ATOM 688 CB ARG A 45 1.087 4.654 -12.955 1.00 2.43 C ATOM 689 CG ARG A 45 1.256 6.095 -13.403 1.00 22.31 C ATOM 690 CD ARG A 45 1.690 6.201 -14.849 1.00 4.24 C ATOM 691 NE ARG A 45 1.894 7.596 -15.240 1.00 53.31 N ATOM 692 CZ ARG A 45 1.786 8.071 -16.480 1.00 71.14 C ATOM 693 NH1 ARG A 45 1.473 7.266 -17.482 1.00 54.55 N ATOM 694 NH2 ARG A 45 1.990 9.353 -16.709 1.00 51.31 N ATOM 0 H ARG A 45 1.133 2.379 -12.139 1.00 3.11 H new ATOM 0 HA ARG A 45 2.713 3.736 -14.036 1.00 41.14 H new ATOM 0 HB2 ARG A 45 0.330 4.180 -13.580 1.00 2.43 H new ATOM 0 HB3 ARG A 45 0.706 4.648 -11.934 1.00 2.43 H new ATOM 0 HG2 ARG A 45 0.314 6.627 -13.269 1.00 22.31 H new ATOM 0 HG3 ARG A 45 1.993 6.586 -12.768 1.00 22.31 H new ATOM 0 HD2 ARG A 45 2.613 5.641 -14.996 1.00 4.24 H new ATOM 0 HD3 ARG A 45 0.936 5.747 -15.492 1.00 4.24 H new ATOM 0 HE ARG A 45 2.139 8.258 -14.504 1.00 53.31 H new ATOM 0 HH11 ARG A 45 1.312 6.274 -17.308 1.00 54.55 H new ATOM 0 HH12 ARG A 45 1.392 7.637 -18.429 1.00 54.55 H new ATOM 0 HH21 ARG A 45 2.229 9.977 -15.938 1.00 51.31 H new ATOM 0 HH22 ARG A 45 1.908 9.721 -17.657 1.00 51.31 H new ATOM 708 N GLY A 46 3.601 4.082 -10.922 1.00 1.10 N ATOM 709 CA GLY A 46 4.602 4.682 -10.067 1.00 30.35 C ATOM 710 C GLY A 46 4.004 5.676 -9.102 1.00 13.40 C ATOM 711 O GLY A 46 4.709 6.533 -8.558 1.00 44.13 O ATOM 0 H GLY A 46 3.037 3.354 -10.483 1.00 1.10 H new ATOM 0 HA2 GLY A 46 5.117 3.900 -9.509 1.00 30.35 H new ATOM 0 HA3 GLY A 46 5.351 5.180 -10.682 1.00 30.35 H new ATOM 715 N ARG A 47 2.708 5.606 -8.920 1.00 42.21 N ATOM 716 CA ARG A 47 2.021 6.519 -8.037 1.00 71.13 C ATOM 717 C ARG A 47 1.673 5.857 -6.732 1.00 63.01 C ATOM 718 O ARG A 47 1.051 4.807 -6.728 1.00 72.22 O ATOM 719 CB ARG A 47 0.735 7.030 -8.677 1.00 53.31 C ATOM 720 CG ARG A 47 0.930 7.863 -9.924 1.00 14.53 C ATOM 721 CD ARG A 47 -0.401 8.362 -10.450 1.00 50.33 C ATOM 722 NE ARG A 47 -0.248 9.151 -11.676 1.00 42.51 N ATOM 723 CZ ARG A 47 -1.229 9.838 -12.271 1.00 2.32 C ATOM 724 NH1 ARG A 47 -2.432 9.896 -11.712 1.00 61.24 N ATOM 725 NH2 ARG A 47 -1.000 10.480 -13.415 1.00 51.10 N ATOM 0 H ARG A 47 2.104 4.922 -9.375 1.00 42.21 H new ATOM 0 HA ARG A 47 2.698 7.353 -7.852 1.00 71.13 H new ATOM 0 HB2 ARG A 47 0.105 6.175 -8.924 1.00 53.31 H new ATOM 0 HB3 ARG A 47 0.192 7.624 -7.942 1.00 53.31 H new ATOM 0 HG2 ARG A 47 1.580 8.710 -9.703 1.00 14.53 H new ATOM 0 HG3 ARG A 47 1.429 7.269 -10.689 1.00 14.53 H new ATOM 0 HD2 ARG A 47 -1.055 7.512 -10.646 1.00 50.33 H new ATOM 0 HD3 ARG A 47 -0.887 8.969 -9.687 1.00 50.33 H new ATOM 0 HE ARG A 47 0.676 9.178 -12.108 1.00 42.51 H new ATOM 0 HH11 ARG A 47 -2.608 9.417 -10.829 1.00 61.24 H new ATOM 0 HH12 ARG A 47 -3.180 10.420 -12.166 1.00 61.24 H new ATOM 0 HH21 ARG A 47 -0.074 10.449 -13.841 1.00 51.10 H new ATOM 0 HH22 ARG A 47 -1.751 11.003 -13.866 1.00 51.10 H new ATOM 739 N GLN A 48 2.084 6.463 -5.638 1.00 75.33 N ATOM 740 CA GLN A 48 1.687 6.010 -4.313 1.00 54.41 C ATOM 741 C GLN A 48 0.315 6.580 -4.024 1.00 4.31 C ATOM 742 O GLN A 48 0.160 7.797 -3.902 1.00 51.03 O ATOM 743 CB GLN A 48 2.681 6.475 -3.216 1.00 13.32 C ATOM 744 CG GLN A 48 4.066 5.811 -3.211 1.00 14.12 C ATOM 745 CD GLN A 48 4.885 6.039 -4.464 1.00 62.44 C ATOM 746 OE1 GLN A 48 4.821 5.260 -5.408 1.00 3.30 O ATOM 747 NE2 GLN A 48 5.653 7.095 -4.478 1.00 22.33 N ATOM 0 H GLN A 48 2.698 7.278 -5.637 1.00 75.33 H new ATOM 0 HA GLN A 48 1.679 4.920 -4.299 1.00 54.41 H new ATOM 0 HB2 GLN A 48 2.820 7.551 -3.318 1.00 13.32 H new ATOM 0 HB3 GLN A 48 2.219 6.304 -2.244 1.00 13.32 H new ATOM 0 HG2 GLN A 48 4.628 6.182 -2.354 1.00 14.12 H new ATOM 0 HG3 GLN A 48 3.938 4.738 -3.068 1.00 14.12 H new ATOM 0 HE21 GLN A 48 5.677 7.719 -3.671 1.00 22.33 H new ATOM 0 HE22 GLN A 48 6.229 7.296 -5.296 1.00 22.33 H new ATOM 756 N LEU A 49 -0.671 5.739 -3.940 1.00 30.24 N ATOM 757 CA LEU A 49 -2.029 6.215 -3.750 1.00 41.25 C ATOM 758 C LEU A 49 -2.528 5.738 -2.390 1.00 34.14 C ATOM 759 O LEU A 49 -2.230 4.620 -1.973 1.00 15.25 O ATOM 760 CB LEU A 49 -2.921 5.710 -4.911 1.00 73.24 C ATOM 761 CG LEU A 49 -4.238 6.486 -5.229 1.00 11.23 C ATOM 762 CD1 LEU A 49 -5.245 6.475 -4.101 1.00 51.54 C ATOM 763 CD2 LEU A 49 -3.934 7.908 -5.667 1.00 34.54 C ATOM 0 H LEU A 49 -0.574 4.725 -3.998 1.00 30.24 H new ATOM 0 HA LEU A 49 -2.066 7.304 -3.763 1.00 41.25 H new ATOM 0 HB2 LEU A 49 -2.314 5.702 -5.816 1.00 73.24 H new ATOM 0 HB3 LEU A 49 -3.189 4.675 -4.698 1.00 73.24 H new ATOM 0 HG LEU A 49 -4.708 5.948 -6.052 1.00 11.23 H new ATOM 0 HD11 LEU A 49 -6.132 7.035 -4.399 1.00 51.54 H new ATOM 0 HD12 LEU A 49 -5.525 5.446 -3.873 1.00 51.54 H new ATOM 0 HD13 LEU A 49 -4.806 6.936 -3.216 1.00 51.54 H new ATOM 0 HD21 LEU A 49 -4.867 8.429 -5.883 1.00 34.54 H new ATOM 0 HD22 LEU A 49 -3.404 8.429 -4.870 1.00 34.54 H new ATOM 0 HD23 LEU A 49 -3.313 7.888 -6.563 1.00 34.54 H new ATOM 775 N CYS A 50 -3.268 6.585 -1.716 1.00 64.53 N ATOM 776 CA CYS A 50 -3.734 6.329 -0.370 1.00 45.11 C ATOM 777 C CYS A 50 -4.947 5.390 -0.374 1.00 51.53 C ATOM 778 O CYS A 50 -5.983 5.726 -0.951 1.00 23.50 O ATOM 779 CB CYS A 50 -4.185 7.652 0.225 1.00 42.55 C ATOM 780 SG CYS A 50 -3.064 9.048 -0.065 1.00 23.24 S ATOM 0 H CYS A 50 -3.569 7.485 -2.090 1.00 64.53 H new ATOM 0 HA CYS A 50 -2.927 5.870 0.200 1.00 45.11 H new ATOM 0 HB2 CYS A 50 -5.164 7.901 -0.184 1.00 42.55 H new ATOM 0 HB3 CYS A 50 -4.311 7.525 1.300 1.00 42.55 H new ATOM 785 N ALA A 51 -4.840 4.235 0.266 1.00 21.45 N ATOM 786 CA ALA A 51 -5.992 3.354 0.391 1.00 55.04 C ATOM 787 C ALA A 51 -6.318 3.039 1.861 1.00 24.41 C ATOM 788 O ALA A 51 -5.427 3.128 2.723 1.00 14.44 O ATOM 789 CB ALA A 51 -5.862 2.121 -0.472 1.00 74.43 C ATOM 0 H ALA A 51 -3.984 3.890 0.700 1.00 21.45 H new ATOM 0 HA ALA A 51 -6.856 3.894 0.004 1.00 55.04 H new ATOM 0 HB1 ALA A 51 -6.745 1.494 -0.346 1.00 74.43 H new ATOM 0 HB2 ALA A 51 -5.773 2.416 -1.517 1.00 74.43 H new ATOM 0 HB3 ALA A 51 -4.974 1.562 -0.176 1.00 74.43 H new ATOM 795 N PRO A 52 -7.607 2.676 2.177 1.00 40.21 N ATOM 796 CA PRO A 52 -8.065 2.502 3.564 1.00 71.53 C ATOM 797 C PRO A 52 -7.637 1.170 4.215 1.00 65.44 C ATOM 798 O PRO A 52 -8.141 0.106 3.861 1.00 51.01 O ATOM 799 CB PRO A 52 -9.591 2.558 3.431 1.00 4.11 C ATOM 800 CG PRO A 52 -9.870 2.004 2.070 1.00 33.24 C ATOM 801 CD PRO A 52 -8.703 2.380 1.209 1.00 32.11 C ATOM 0 HA PRO A 52 -7.629 3.260 4.215 1.00 71.53 H new ATOM 0 HB2 PRO A 52 -10.079 1.968 4.207 1.00 4.11 H new ATOM 0 HB3 PRO A 52 -9.960 3.579 3.527 1.00 4.11 H new ATOM 0 HG2 PRO A 52 -9.990 0.921 2.109 1.00 33.24 H new ATOM 0 HG3 PRO A 52 -10.797 2.413 1.667 1.00 33.24 H new ATOM 0 HD2 PRO A 52 -8.429 1.569 0.535 1.00 32.11 H new ATOM 0 HD3 PRO A 52 -8.930 3.247 0.589 1.00 32.11 H new ATOM 809 N PRO A 53 -6.728 1.216 5.206 1.00 61.20 N ATOM 810 CA PRO A 53 -6.236 0.008 5.894 1.00 62.20 C ATOM 811 C PRO A 53 -7.309 -0.641 6.788 1.00 20.25 C ATOM 812 O PRO A 53 -7.071 -1.662 7.421 1.00 24.40 O ATOM 813 CB PRO A 53 -5.084 0.541 6.755 1.00 14.44 C ATOM 814 CG PRO A 53 -5.420 1.969 6.990 1.00 21.12 C ATOM 815 CD PRO A 53 -6.090 2.442 5.737 1.00 20.14 C ATOM 0 HA PRO A 53 -5.944 -0.770 5.189 1.00 62.20 H new ATOM 0 HB2 PRO A 53 -5.005 -0.007 7.694 1.00 14.44 H new ATOM 0 HB3 PRO A 53 -4.127 0.438 6.244 1.00 14.44 H new ATOM 0 HG2 PRO A 53 -6.079 2.079 7.851 1.00 21.12 H new ATOM 0 HG3 PRO A 53 -4.523 2.553 7.198 1.00 21.12 H new ATOM 0 HD2 PRO A 53 -6.825 3.220 5.943 1.00 20.14 H new ATOM 0 HD3 PRO A 53 -5.373 2.860 5.031 1.00 20.14 H new ATOM 823 N ASP A 54 -8.483 -0.033 6.837 1.00 71.04 N ATOM 824 CA ASP A 54 -9.571 -0.538 7.661 1.00 23.51 C ATOM 825 C ASP A 54 -10.604 -1.246 6.821 1.00 55.50 C ATOM 826 O ASP A 54 -11.578 -1.773 7.347 1.00 70.31 O ATOM 827 CB ASP A 54 -10.276 0.593 8.412 1.00 74.53 C ATOM 828 CG ASP A 54 -9.375 1.386 9.308 1.00 71.21 C ATOM 829 OD1 ASP A 54 -9.051 0.918 10.422 1.00 61.30 O ATOM 830 OD2 ASP A 54 -8.986 2.505 8.922 1.00 23.23 O ATOM 0 H ASP A 54 -8.708 0.814 6.314 1.00 71.04 H new ATOM 0 HA ASP A 54 -9.123 -1.232 8.372 1.00 23.51 H new ATOM 0 HB2 ASP A 54 -10.734 1.266 7.687 1.00 74.53 H new ATOM 0 HB3 ASP A 54 -11.084 0.170 9.009 1.00 74.53 H new ATOM 835 N GLN A 55 -10.423 -1.248 5.523 1.00 4.01 N ATOM 836 CA GLN A 55 -11.405 -1.846 4.652 1.00 15.24 C ATOM 837 C GLN A 55 -10.965 -3.204 4.127 1.00 63.22 C ATOM 838 O GLN A 55 -9.830 -3.365 3.662 1.00 12.41 O ATOM 839 CB GLN A 55 -11.776 -0.904 3.526 1.00 21.32 C ATOM 840 CG GLN A 55 -12.445 0.380 4.001 1.00 30.13 C ATOM 841 CD GLN A 55 -13.771 0.135 4.705 1.00 24.04 C ATOM 842 OE1 GLN A 55 -14.817 0.106 4.077 1.00 2.24 O ATOM 843 NE2 GLN A 55 -13.735 -0.043 6.003 1.00 52.23 N ATOM 0 H GLN A 55 -9.613 -0.847 5.050 1.00 4.01 H new ATOM 0 HA GLN A 55 -12.299 -2.023 5.250 1.00 15.24 H new ATOM 0 HB2 GLN A 55 -10.877 -0.649 2.965 1.00 21.32 H new ATOM 0 HB3 GLN A 55 -12.446 -1.420 2.838 1.00 21.32 H new ATOM 0 HG2 GLN A 55 -11.772 0.904 4.679 1.00 30.13 H new ATOM 0 HG3 GLN A 55 -12.610 1.035 3.146 1.00 30.13 H new ATOM 0 HE21 GLN A 55 -12.843 -0.013 6.497 1.00 52.23 H new ATOM 0 HE22 GLN A 55 -14.599 -0.212 6.519 1.00 52.23 H new ATOM 852 N PRO A 56 -11.876 -4.196 4.200 1.00 41.43 N ATOM 853 CA PRO A 56 -11.632 -5.592 3.776 1.00 74.50 C ATOM 854 C PRO A 56 -11.009 -5.748 2.384 1.00 20.21 C ATOM 855 O PRO A 56 -10.234 -6.691 2.152 1.00 22.10 O ATOM 856 CB PRO A 56 -13.030 -6.194 3.772 1.00 3.12 C ATOM 857 CG PRO A 56 -13.754 -5.453 4.826 1.00 71.31 C ATOM 858 CD PRO A 56 -13.243 -4.046 4.757 1.00 52.04 C ATOM 0 HA PRO A 56 -10.911 -6.068 4.441 1.00 74.50 H new ATOM 0 HB2 PRO A 56 -13.511 -6.075 2.801 1.00 3.12 H new ATOM 0 HB3 PRO A 56 -13.003 -7.263 3.985 1.00 3.12 H new ATOM 0 HG2 PRO A 56 -14.831 -5.487 4.659 1.00 71.31 H new ATOM 0 HG3 PRO A 56 -13.570 -5.889 5.808 1.00 71.31 H new ATOM 0 HD2 PRO A 56 -13.870 -3.423 4.119 1.00 52.04 H new ATOM 0 HD3 PRO A 56 -13.225 -3.577 5.741 1.00 52.04 H new ATOM 866 N TRP A 57 -11.335 -4.842 1.460 1.00 24.14 N ATOM 867 CA TRP A 57 -10.812 -4.952 0.099 1.00 5.30 C ATOM 868 C TRP A 57 -9.291 -4.698 0.099 1.00 32.14 C ATOM 869 O TRP A 57 -8.562 -5.246 -0.715 1.00 32.13 O ATOM 870 CB TRP A 57 -11.535 -3.997 -0.894 1.00 13.05 C ATOM 871 CG TRP A 57 -11.106 -2.560 -0.809 1.00 44.33 C ATOM 872 CD1 TRP A 57 -11.576 -1.588 0.023 1.00 55.21 C ATOM 873 CD2 TRP A 57 -10.094 -1.948 -1.605 1.00 31.52 C ATOM 874 NE1 TRP A 57 -10.910 -0.418 -0.206 1.00 42.21 N ATOM 875 CE2 TRP A 57 -9.991 -0.619 -1.201 1.00 70.31 C ATOM 876 CE3 TRP A 57 -9.258 -2.409 -2.622 1.00 44.45 C ATOM 877 CZ2 TRP A 57 -9.086 0.254 -1.771 1.00 54.31 C ATOM 878 CZ3 TRP A 57 -8.362 -1.533 -3.183 1.00 75.41 C ATOM 879 CH2 TRP A 57 -8.282 -0.218 -2.752 1.00 64.42 C ATOM 0 H TRP A 57 -11.945 -4.041 1.624 1.00 24.14 H new ATOM 0 HA TRP A 57 -11.007 -5.967 -0.249 1.00 5.30 H new ATOM 0 HB2 TRP A 57 -11.363 -4.354 -1.910 1.00 13.05 H new ATOM 0 HB3 TRP A 57 -12.609 -4.053 -0.714 1.00 13.05 H new ATOM 0 HD1 TRP A 57 -12.359 -1.723 0.755 1.00 55.21 H new ATOM 0 HE1 TRP A 57 -11.071 0.462 0.284 1.00 42.21 H new ATOM 0 HE3 TRP A 57 -9.314 -3.433 -2.961 1.00 44.45 H new ATOM 0 HZ2 TRP A 57 -9.022 1.281 -1.444 1.00 54.31 H new ATOM 0 HZ3 TRP A 57 -7.709 -1.874 -3.973 1.00 75.41 H new ATOM 0 HH2 TRP A 57 -7.562 0.445 -3.209 1.00 64.42 H new ATOM 890 N VAL A 58 -8.831 -3.875 1.030 1.00 60.14 N ATOM 891 CA VAL A 58 -7.420 -3.591 1.167 1.00 52.35 C ATOM 892 C VAL A 58 -6.748 -4.740 1.893 1.00 14.41 C ATOM 893 O VAL A 58 -5.675 -5.204 1.503 1.00 32.42 O ATOM 894 CB VAL A 58 -7.161 -2.238 1.912 1.00 2.44 C ATOM 895 CG1 VAL A 58 -5.695 -2.055 2.221 1.00 3.51 C ATOM 896 CG2 VAL A 58 -7.627 -1.072 1.066 1.00 31.51 C ATOM 0 H VAL A 58 -9.424 -3.391 1.704 1.00 60.14 H new ATOM 0 HA VAL A 58 -6.994 -3.486 0.169 1.00 52.35 H new ATOM 0 HB VAL A 58 -7.722 -2.269 2.846 1.00 2.44 H new ATOM 0 HG11 VAL A 58 -5.548 -1.107 2.738 1.00 3.51 H new ATOM 0 HG12 VAL A 58 -5.352 -2.872 2.856 1.00 3.51 H new ATOM 0 HG13 VAL A 58 -5.125 -2.054 1.292 1.00 3.51 H new ATOM 0 HG21 VAL A 58 -7.440 -0.139 1.598 1.00 31.51 H new ATOM 0 HG22 VAL A 58 -7.082 -1.067 0.122 1.00 31.51 H new ATOM 0 HG23 VAL A 58 -8.695 -1.169 0.869 1.00 31.51 H new ATOM 906 N GLU A 59 -7.424 -5.239 2.904 1.00 33.24 N ATOM 907 CA GLU A 59 -6.928 -6.336 3.717 1.00 42.22 C ATOM 908 C GLU A 59 -6.669 -7.606 2.892 1.00 73.14 C ATOM 909 O GLU A 59 -5.874 -8.449 3.280 1.00 44.04 O ATOM 910 CB GLU A 59 -7.892 -6.624 4.864 1.00 61.41 C ATOM 911 CG GLU A 59 -8.107 -5.434 5.781 1.00 73.52 C ATOM 912 CD GLU A 59 -9.029 -5.743 6.928 1.00 75.42 C ATOM 913 OE1 GLU A 59 -8.551 -6.235 7.978 1.00 74.33 O ATOM 914 OE2 GLU A 59 -10.243 -5.511 6.808 1.00 42.12 O ATOM 0 H GLU A 59 -8.341 -4.895 3.190 1.00 33.24 H new ATOM 0 HA GLU A 59 -5.968 -6.025 4.129 1.00 42.22 H new ATOM 0 HB2 GLU A 59 -8.852 -6.935 4.453 1.00 61.41 H new ATOM 0 HB3 GLU A 59 -7.510 -7.460 5.449 1.00 61.41 H new ATOM 0 HG2 GLU A 59 -7.145 -5.104 6.173 1.00 73.52 H new ATOM 0 HG3 GLU A 59 -8.517 -4.605 5.204 1.00 73.52 H new ATOM 921 N ARG A 60 -7.355 -7.749 1.768 1.00 34.30 N ATOM 922 CA ARG A 60 -7.146 -8.916 0.900 1.00 34.11 C ATOM 923 C ARG A 60 -5.949 -8.735 -0.039 1.00 25.45 C ATOM 924 O ARG A 60 -5.137 -9.644 -0.207 1.00 41.01 O ATOM 925 CB ARG A 60 -8.418 -9.289 0.106 1.00 11.04 C ATOM 926 CG ARG A 60 -8.978 -8.185 -0.763 1.00 10.23 C ATOM 927 CD ARG A 60 -10.140 -8.660 -1.611 1.00 65.41 C ATOM 928 NE ARG A 60 -9.715 -9.625 -2.641 1.00 4.22 N ATOM 929 CZ ARG A 60 -10.534 -10.451 -3.305 1.00 52.41 C ATOM 930 NH1 ARG A 60 -11.818 -10.531 -2.979 1.00 54.01 N ATOM 931 NH2 ARG A 60 -10.062 -11.190 -4.295 1.00 24.22 N ATOM 0 H ARG A 60 -8.054 -7.086 1.432 1.00 34.30 H new ATOM 0 HA ARG A 60 -6.917 -9.749 1.565 1.00 34.11 H new ATOM 0 HB2 ARG A 60 -8.195 -10.149 -0.525 1.00 11.04 H new ATOM 0 HB3 ARG A 60 -9.189 -9.602 0.810 1.00 11.04 H new ATOM 0 HG2 ARG A 60 -9.305 -7.358 -0.132 1.00 10.23 H new ATOM 0 HG3 ARG A 60 -8.191 -7.800 -1.411 1.00 10.23 H new ATOM 0 HD2 ARG A 60 -10.891 -9.121 -0.970 1.00 65.41 H new ATOM 0 HD3 ARG A 60 -10.613 -7.803 -2.091 1.00 65.41 H new ATOM 0 HE ARG A 60 -8.721 -9.667 -2.865 1.00 4.22 H new ATOM 0 HH11 ARG A 60 -12.187 -9.961 -2.218 1.00 54.01 H new ATOM 0 HH12 ARG A 60 -12.435 -11.162 -3.489 1.00 54.01 H new ATOM 0 HH21 ARG A 60 -9.077 -11.130 -4.551 1.00 24.22 H new ATOM 0 HH22 ARG A 60 -10.683 -11.820 -4.802 1.00 24.22 H new ATOM 945 N ILE A 61 -5.834 -7.567 -0.623 1.00 32.34 N ATOM 946 CA ILE A 61 -4.769 -7.276 -1.589 1.00 25.41 C ATOM 947 C ILE A 61 -3.400 -7.169 -0.943 1.00 54.30 C ATOM 948 O ILE A 61 -2.386 -7.550 -1.548 1.00 74.33 O ATOM 949 CB ILE A 61 -5.097 -6.044 -2.436 1.00 53.13 C ATOM 950 CG1 ILE A 61 -5.496 -4.882 -1.532 1.00 61.33 C ATOM 951 CG2 ILE A 61 -6.191 -6.382 -3.429 1.00 33.55 C ATOM 952 CD1 ILE A 61 -5.900 -3.645 -2.257 1.00 43.33 C ATOM 0 H ILE A 61 -6.467 -6.785 -0.452 1.00 32.34 H new ATOM 0 HA ILE A 61 -4.721 -8.133 -2.261 1.00 25.41 H new ATOM 0 HB ILE A 61 -4.215 -5.739 -2.999 1.00 53.13 H new ATOM 0 HG12 ILE A 61 -6.321 -5.201 -0.895 1.00 61.33 H new ATOM 0 HG13 ILE A 61 -4.659 -4.646 -0.875 1.00 61.33 H new ATOM 0 HG21 ILE A 61 -6.421 -5.502 -4.030 1.00 33.55 H new ATOM 0 HG22 ILE A 61 -5.855 -7.188 -4.081 1.00 33.55 H new ATOM 0 HG23 ILE A 61 -7.085 -6.699 -2.892 1.00 33.55 H new ATOM 0 HD11 ILE A 61 -6.167 -2.872 -1.537 1.00 43.33 H new ATOM 0 HD12 ILE A 61 -5.071 -3.297 -2.872 1.00 43.33 H new ATOM 0 HD13 ILE A 61 -6.759 -3.860 -2.893 1.00 43.33 H new ATOM 964 N ILE A 62 -3.372 -6.664 0.281 1.00 63.14 N ATOM 965 CA ILE A 62 -2.143 -6.606 1.059 1.00 75.53 C ATOM 966 C ILE A 62 -1.549 -8.005 1.205 1.00 54.14 C ATOM 967 O ILE A 62 -0.353 -8.191 1.059 1.00 51.21 O ATOM 968 CB ILE A 62 -2.378 -5.985 2.475 1.00 10.24 C ATOM 969 CG1 ILE A 62 -2.805 -4.521 2.364 1.00 54.24 C ATOM 970 CG2 ILE A 62 -1.140 -6.110 3.356 1.00 62.42 C ATOM 971 CD1 ILE A 62 -3.054 -3.854 3.703 1.00 14.32 C ATOM 0 H ILE A 62 -4.190 -6.287 0.759 1.00 63.14 H new ATOM 0 HA ILE A 62 -1.446 -5.963 0.522 1.00 75.53 H new ATOM 0 HB ILE A 62 -3.183 -6.549 2.947 1.00 10.24 H new ATOM 0 HG12 ILE A 62 -2.033 -3.966 1.830 1.00 54.24 H new ATOM 0 HG13 ILE A 62 -3.713 -4.461 1.764 1.00 54.24 H new ATOM 0 HG21 ILE A 62 -1.341 -5.668 4.332 1.00 62.42 H new ATOM 0 HG22 ILE A 62 -0.887 -7.163 3.480 1.00 62.42 H new ATOM 0 HG23 ILE A 62 -0.305 -5.589 2.887 1.00 62.42 H new ATOM 0 HD11 ILE A 62 -3.353 -2.818 3.543 1.00 14.32 H new ATOM 0 HD12 ILE A 62 -3.847 -4.383 4.231 1.00 14.32 H new ATOM 0 HD13 ILE A 62 -2.141 -3.881 4.298 1.00 14.32 H new ATOM 983 N GLN A 63 -2.415 -8.987 1.434 1.00 52.41 N ATOM 984 CA GLN A 63 -1.995 -10.374 1.640 1.00 40.12 C ATOM 985 C GLN A 63 -1.236 -10.901 0.446 1.00 42.21 C ATOM 986 O GLN A 63 -0.207 -11.551 0.603 1.00 45.25 O ATOM 987 CB GLN A 63 -3.191 -11.268 1.930 1.00 63.31 C ATOM 988 CG GLN A 63 -3.994 -10.812 3.117 1.00 15.35 C ATOM 989 CD GLN A 63 -3.174 -10.713 4.381 1.00 12.35 C ATOM 990 OE1 GLN A 63 -2.219 -11.464 4.586 1.00 62.30 O ATOM 991 NE2 GLN A 63 -3.497 -9.766 5.206 1.00 2.11 N ATOM 0 H GLN A 63 -3.424 -8.848 1.482 1.00 52.41 H new ATOM 0 HA GLN A 63 -1.330 -10.387 2.504 1.00 40.12 H new ATOM 0 HB2 GLN A 63 -3.836 -11.298 1.052 1.00 63.31 H new ATOM 0 HB3 GLN A 63 -2.842 -12.286 2.104 1.00 63.31 H new ATOM 0 HG2 GLN A 63 -4.434 -9.839 2.899 1.00 15.35 H new ATOM 0 HG3 GLN A 63 -4.819 -11.506 3.279 1.00 15.35 H new ATOM 0 HE21 GLN A 63 -4.294 -9.163 5.003 1.00 2.11 H new ATOM 0 HE22 GLN A 63 -2.954 -9.624 6.057 1.00 2.11 H new ATOM 1000 N ARG A 64 -1.737 -10.599 -0.744 1.00 62.42 N ATOM 1001 CA ARG A 64 -1.084 -11.008 -1.972 1.00 23.23 C ATOM 1002 C ARG A 64 0.325 -10.437 -2.053 1.00 73.23 C ATOM 1003 O ARG A 64 1.292 -11.175 -2.248 1.00 63.22 O ATOM 1004 CB ARG A 64 -1.901 -10.601 -3.203 1.00 1.44 C ATOM 1005 CG ARG A 64 -1.175 -10.860 -4.515 1.00 23.13 C ATOM 1006 CD ARG A 64 -2.029 -10.515 -5.710 1.00 2.24 C ATOM 1007 NE ARG A 64 -1.273 -10.610 -6.965 1.00 51.33 N ATOM 1008 CZ ARG A 64 -1.814 -10.655 -8.183 1.00 14.24 C ATOM 1009 NH1 ARG A 64 -3.110 -10.927 -8.334 1.00 72.52 N ATOM 1010 NH2 ARG A 64 -1.041 -10.502 -9.246 1.00 0.35 N ATOM 0 H ARG A 64 -2.598 -10.069 -0.881 1.00 62.42 H new ATOM 0 HA ARG A 64 -1.016 -12.096 -1.961 1.00 23.23 H new ATOM 0 HB2 ARG A 64 -2.844 -11.148 -3.203 1.00 1.44 H new ATOM 0 HB3 ARG A 64 -2.147 -9.541 -3.134 1.00 1.44 H new ATOM 0 HG2 ARG A 64 -0.257 -10.273 -4.544 1.00 23.13 H new ATOM 0 HG3 ARG A 64 -0.884 -11.909 -4.568 1.00 23.13 H new ATOM 0 HD2 ARG A 64 -2.886 -11.187 -5.750 1.00 2.24 H new ATOM 0 HD3 ARG A 64 -2.421 -9.504 -5.597 1.00 2.24 H new ATOM 0 HE ARG A 64 -0.256 -10.644 -6.900 1.00 51.33 H new ATOM 0 HH11 ARG A 64 -3.693 -11.102 -7.516 1.00 72.52 H new ATOM 0 HH12 ARG A 64 -3.519 -10.960 -9.268 1.00 72.52 H new ATOM 0 HH21 ARG A 64 -0.039 -10.351 -9.130 1.00 0.35 H new ATOM 0 HH22 ARG A 64 -1.447 -10.535 -10.181 1.00 0.35 H new ATOM 1024 N LEU A 65 0.451 -9.135 -1.875 1.00 35.32 N ATOM 1025 CA LEU A 65 1.756 -8.516 -1.926 1.00 25.52 C ATOM 1026 C LEU A 65 2.648 -8.930 -0.748 1.00 50.01 C ATOM 1027 O LEU A 65 3.862 -8.933 -0.869 1.00 2.35 O ATOM 1028 CB LEU A 65 1.667 -7.005 -2.081 1.00 31.04 C ATOM 1029 CG LEU A 65 1.050 -6.497 -3.392 1.00 64.54 C ATOM 1030 CD1 LEU A 65 1.021 -4.985 -3.404 1.00 10.42 C ATOM 1031 CD2 LEU A 65 1.823 -7.020 -4.600 1.00 71.04 C ATOM 0 H LEU A 65 -0.324 -8.496 -1.697 1.00 35.32 H new ATOM 0 HA LEU A 65 2.243 -8.894 -2.825 1.00 25.52 H new ATOM 0 HB2 LEU A 65 1.083 -6.608 -1.250 1.00 31.04 H new ATOM 0 HB3 LEU A 65 2.671 -6.591 -1.991 1.00 31.04 H new ATOM 0 HG LEU A 65 0.028 -6.872 -3.455 1.00 64.54 H new ATOM 0 HD11 LEU A 65 0.581 -4.637 -4.339 1.00 10.42 H new ATOM 0 HD12 LEU A 65 0.424 -4.626 -2.566 1.00 10.42 H new ATOM 0 HD13 LEU A 65 2.037 -4.601 -3.316 1.00 10.42 H new ATOM 0 HD21 LEU A 65 1.365 -6.645 -5.515 1.00 71.04 H new ATOM 0 HD22 LEU A 65 2.857 -6.679 -4.546 1.00 71.04 H new ATOM 0 HD23 LEU A 65 1.800 -8.110 -4.603 1.00 71.04 H new ATOM 1043 N GLN A 66 2.051 -9.301 0.384 1.00 52.30 N ATOM 1044 CA GLN A 66 2.837 -9.803 1.512 1.00 2.32 C ATOM 1045 C GLN A 66 3.471 -11.136 1.207 1.00 2.42 C ATOM 1046 O GLN A 66 4.446 -11.507 1.830 1.00 22.54 O ATOM 1047 CB GLN A 66 2.045 -9.881 2.811 1.00 51.02 C ATOM 1048 CG GLN A 66 1.676 -8.534 3.373 1.00 54.13 C ATOM 1049 CD GLN A 66 0.990 -8.615 4.726 1.00 34.24 C ATOM 1050 OE1 GLN A 66 0.251 -9.675 4.966 1.00 4.43 O flip ATOM 1051 NE2 GLN A 66 1.122 -7.716 5.549 1.00 23.43 N flip ATOM 0 H GLN A 66 1.044 -9.265 0.544 1.00 52.30 H new ATOM 0 HA GLN A 66 3.627 -9.067 1.661 1.00 2.32 H new ATOM 0 HB2 GLN A 66 1.135 -10.455 2.638 1.00 51.02 H new ATOM 0 HB3 GLN A 66 2.630 -10.427 3.551 1.00 51.02 H new ATOM 0 HG2 GLN A 66 2.577 -7.928 3.466 1.00 54.13 H new ATOM 0 HG3 GLN A 66 1.019 -8.022 2.670 1.00 54.13 H new ATOM 0 HE21 GLN A 66 1.703 -6.906 5.331 1.00 23.43 H new ATOM 0 HE22 GLN A 66 0.651 -7.778 6.452 1.00 23.43 H new ATOM 1060 N ARG A 67 2.920 -11.846 0.248 1.00 61.12 N ATOM 1061 CA ARG A 67 3.476 -13.126 -0.161 1.00 72.12 C ATOM 1062 C ARG A 67 4.770 -12.896 -0.936 1.00 52.33 C ATOM 1063 O ARG A 67 5.746 -13.638 -0.785 1.00 45.54 O ATOM 1064 CB ARG A 67 2.471 -13.914 -1.013 1.00 73.43 C ATOM 1065 CG ARG A 67 1.128 -14.230 -0.330 1.00 2.51 C ATOM 1066 CD ARG A 67 1.201 -15.311 0.770 1.00 41.02 C ATOM 1067 NE ARG A 67 2.118 -15.007 1.885 1.00 51.52 N ATOM 1068 CZ ARG A 67 1.798 -15.044 3.189 1.00 13.11 C ATOM 1069 NH1 ARG A 67 0.538 -15.242 3.573 1.00 63.30 N ATOM 1070 NH2 ARG A 67 2.743 -14.881 4.102 1.00 73.54 N ATOM 0 H ARG A 67 2.086 -11.562 -0.267 1.00 61.12 H new ATOM 0 HA ARG A 67 3.691 -13.716 0.730 1.00 72.12 H new ATOM 0 HB2 ARG A 67 2.272 -13.349 -1.924 1.00 73.43 H new ATOM 0 HB3 ARG A 67 2.935 -14.853 -1.315 1.00 73.43 H new ATOM 0 HG2 ARG A 67 0.734 -13.313 0.107 1.00 2.51 H new ATOM 0 HG3 ARG A 67 0.416 -14.552 -1.090 1.00 2.51 H new ATOM 0 HD2 ARG A 67 0.200 -15.464 1.174 1.00 41.02 H new ATOM 0 HD3 ARG A 67 1.508 -16.252 0.313 1.00 41.02 H new ATOM 0 HE ARG A 67 3.075 -14.747 1.646 1.00 51.52 H new ATOM 0 HH11 ARG A 67 -0.194 -15.367 2.874 1.00 63.30 H new ATOM 0 HH12 ARG A 67 0.306 -15.268 4.566 1.00 63.30 H new ATOM 0 HH21 ARG A 67 3.709 -14.728 3.814 1.00 73.54 H new ATOM 0 HH22 ARG A 67 2.505 -14.908 5.093 1.00 73.54 H new