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 63 GLN :FLIP amide:sc= -0.0712 F(o=-3.5!,f=-0.14) USER MOD Set 1.2: A 66 GLN : amide:sc= -0.0673 K(o=-0.14,f=-1.8) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0398 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 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -3.66! C(o=-3.7!,f=-3.9!) USER MOD Single : A 26 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 167:sc= -0.028 (180deg=-0.276) USER MOD Single : A 42 THR OG1 : rot 180:sc= -0.0699 USER MOD Single : A 43 THR OG1 : rot -167:sc= 0.186 USER MOD Single : A 48 GLN : amide:sc= -0.82 K(o=-0.82,f=-7.4!) USER MOD Single : A 55 GLN : amide:sc= -0.269 X(o=-0.27,f=-0.61) USER MOD ----------------------------------------------------------------- ATOM 87 N CYS A 8 4.051 10.242 5.018 1.00 34.53 N ATOM 88 CA CYS A 8 2.711 9.913 5.302 1.00 12.32 C ATOM 89 C CYS A 8 1.834 10.402 4.140 1.00 42.23 C ATOM 90 O CYS A 8 2.287 11.185 3.301 1.00 44.15 O ATOM 91 CB CYS A 8 2.341 10.624 6.582 1.00 64.12 C ATOM 92 SG CYS A 8 3.562 10.383 7.944 1.00 51.30 S ATOM 0 HA CYS A 8 2.569 8.839 5.418 1.00 12.32 H new ATOM 0 HB2 CYS A 8 2.242 11.690 6.379 1.00 64.12 H new ATOM 0 HB3 CYS A 8 1.365 10.271 6.914 1.00 64.12 H new ATOM 97 N CYS A 9 0.617 9.940 4.067 1.00 13.32 N ATOM 98 CA CYS A 9 -0.274 10.382 3.014 1.00 3.01 C ATOM 99 C CYS A 9 -1.101 11.568 3.408 1.00 53.41 C ATOM 100 O CYS A 9 -0.996 12.079 4.524 1.00 73.14 O ATOM 101 CB CYS A 9 -1.165 9.268 2.519 1.00 61.21 C ATOM 102 SG CYS A 9 -0.338 8.078 1.436 1.00 12.13 S ATOM 0 H CYS A 9 0.215 9.263 4.715 1.00 13.32 H new ATOM 0 HA CYS A 9 0.377 10.693 2.196 1.00 3.01 H new ATOM 0 HB2 CYS A 9 -1.574 8.736 3.378 1.00 61.21 H new ATOM 0 HB3 CYS A 9 -2.008 9.704 1.983 1.00 61.21 H new ATOM 107 N LEU A 10 -1.909 12.013 2.477 1.00 42.31 N ATOM 108 CA LEU A 10 -2.783 13.113 2.689 1.00 74.04 C ATOM 109 C LEU A 10 -4.177 12.602 2.961 1.00 54.35 C ATOM 110 O LEU A 10 -4.824 13.038 3.914 1.00 34.34 O ATOM 111 CB LEU A 10 -2.790 14.046 1.470 1.00 43.24 C ATOM 112 CG LEU A 10 -1.438 14.652 1.069 1.00 4.03 C ATOM 113 CD1 LEU A 10 -1.595 15.562 -0.133 1.00 3.44 C ATOM 114 CD2 LEU A 10 -0.817 15.408 2.234 1.00 65.45 C ATOM 0 H LEU A 10 -1.970 11.608 1.543 1.00 42.31 H new ATOM 0 HA LEU A 10 -2.430 13.682 3.549 1.00 74.04 H new ATOM 0 HB2 LEU A 10 -3.183 13.492 0.617 1.00 43.24 H new ATOM 0 HB3 LEU A 10 -3.485 14.862 1.668 1.00 43.24 H new ATOM 0 HG LEU A 10 -0.769 13.836 0.797 1.00 4.03 H new ATOM 0 HD11 LEU A 10 -0.625 15.981 -0.401 1.00 3.44 H new ATOM 0 HD12 LEU A 10 -1.988 14.990 -0.974 1.00 3.44 H new ATOM 0 HD13 LEU A 10 -2.285 16.370 0.110 1.00 3.44 H new ATOM 0 HD21 LEU A 10 0.140 15.829 1.926 1.00 65.45 H new ATOM 0 HD22 LEU A 10 -1.484 16.213 2.543 1.00 65.45 H new ATOM 0 HD23 LEU A 10 -0.661 14.725 3.069 1.00 65.45 H new ATOM 126 N SER A 11 -4.638 11.639 2.154 1.00 2.55 N ATOM 127 CA SER A 11 -5.993 11.160 2.305 1.00 72.04 C ATOM 128 C SER A 11 -6.220 9.928 1.471 1.00 13.24 C ATOM 129 O SER A 11 -5.528 9.721 0.469 1.00 21.13 O ATOM 130 CB SER A 11 -6.981 12.275 1.870 1.00 44.14 C ATOM 131 OG SER A 11 -6.716 12.717 0.535 1.00 64.21 O ATOM 0 H SER A 11 -4.099 11.193 1.411 1.00 2.55 H new ATOM 0 HA SER A 11 -6.160 10.902 3.351 1.00 72.04 H new ATOM 0 HB2 SER A 11 -8.003 11.903 1.935 1.00 44.14 H new ATOM 0 HB3 SER A 11 -6.905 13.119 2.556 1.00 44.14 H new ATOM 0 HG SER A 11 -7.356 13.418 0.289 1.00 64.21 H new ATOM 137 N VAL A 12 -7.142 9.093 1.886 1.00 53.44 N ATOM 138 CA VAL A 12 -7.554 8.002 1.061 1.00 33.24 C ATOM 139 C VAL A 12 -8.986 8.304 0.671 1.00 43.41 C ATOM 140 O VAL A 12 -9.722 8.921 1.449 1.00 13.12 O ATOM 141 CB VAL A 12 -7.467 6.599 1.776 1.00 63.32 C ATOM 142 CG1 VAL A 12 -6.215 6.461 2.608 1.00 55.25 C ATOM 143 CG2 VAL A 12 -8.718 6.205 2.546 1.00 63.34 C ATOM 0 H VAL A 12 -7.615 9.154 2.788 1.00 53.44 H new ATOM 0 HA VAL A 12 -6.886 7.920 0.203 1.00 33.24 H new ATOM 0 HB VAL A 12 -7.402 5.874 0.964 1.00 63.32 H new ATOM 0 HG11 VAL A 12 -6.199 5.479 3.081 1.00 55.25 H new ATOM 0 HG12 VAL A 12 -5.339 6.570 1.968 1.00 55.25 H new ATOM 0 HG13 VAL A 12 -6.202 7.234 3.376 1.00 55.25 H new ATOM 0 HG21 VAL A 12 -8.570 5.228 3.005 1.00 63.34 H new ATOM 0 HG22 VAL A 12 -8.915 6.944 3.322 1.00 63.34 H new ATOM 0 HG23 VAL A 12 -9.567 6.160 1.863 1.00 63.34 H new ATOM 153 N THR A 13 -9.384 7.927 -0.484 1.00 44.31 N ATOM 154 CA THR A 13 -10.733 8.205 -0.909 1.00 22.22 C ATOM 155 C THR A 13 -11.590 6.954 -0.683 1.00 21.53 C ATOM 156 O THR A 13 -11.059 5.955 -0.177 1.00 2.21 O ATOM 157 CB THR A 13 -10.801 8.740 -2.379 1.00 33.42 C ATOM 158 OG1 THR A 13 -12.144 9.094 -2.728 1.00 52.44 O ATOM 159 CG2 THR A 13 -10.273 7.726 -3.368 1.00 74.43 C ATOM 0 H THR A 13 -8.810 7.426 -1.162 1.00 44.31 H new ATOM 0 HA THR A 13 -11.139 9.017 -0.305 1.00 22.22 H new ATOM 0 HB THR A 13 -10.169 9.627 -2.426 1.00 33.42 H new ATOM 0 HG1 THR A 13 -12.165 9.428 -3.649 1.00 52.44 H new ATOM 0 HG21 THR A 13 -10.337 8.134 -4.377 1.00 74.43 H new ATOM 0 HG22 THR A 13 -9.233 7.497 -3.134 1.00 74.43 H new ATOM 0 HG23 THR A 13 -10.868 6.815 -3.307 1.00 74.43 H new ATOM 167 N GLN A 14 -12.904 7.026 -1.000 1.00 33.33 N ATOM 168 CA GLN A 14 -13.847 5.906 -0.807 1.00 51.24 C ATOM 169 C GLN A 14 -13.214 4.604 -1.273 1.00 43.41 C ATOM 170 O GLN A 14 -13.076 3.657 -0.500 1.00 51.23 O ATOM 171 CB GLN A 14 -15.148 6.165 -1.565 1.00 4.43 C ATOM 172 CG GLN A 14 -16.205 5.101 -1.346 1.00 5.21 C ATOM 173 CD GLN A 14 -17.485 5.373 -2.101 1.00 2.31 C ATOM 174 OE1 GLN A 14 -17.656 4.937 -3.245 1.00 51.11 O ATOM 175 NE2 GLN A 14 -18.379 6.108 -1.491 1.00 44.12 N ATOM 0 H GLN A 14 -13.337 7.861 -1.395 1.00 33.33 H new ATOM 0 HA GLN A 14 -14.078 5.824 0.255 1.00 51.24 H new ATOM 0 HB2 GLN A 14 -15.550 7.131 -1.260 1.00 4.43 H new ATOM 0 HB3 GLN A 14 -14.929 6.233 -2.631 1.00 4.43 H new ATOM 0 HG2 GLN A 14 -15.807 4.134 -1.653 1.00 5.21 H new ATOM 0 HG3 GLN A 14 -16.426 5.031 -0.281 1.00 5.21 H new ATOM 0 HE21 GLN A 14 -18.200 6.449 -0.546 1.00 44.12 H new ATOM 0 HE22 GLN A 14 -19.255 6.340 -1.960 1.00 44.12 H new ATOM 184 N LYS A 15 -12.819 4.563 -2.518 1.00 64.31 N ATOM 185 CA LYS A 15 -12.062 3.462 -3.001 1.00 61.20 C ATOM 186 C LYS A 15 -11.028 3.982 -4.000 1.00 44.30 C ATOM 187 O LYS A 15 -11.340 4.193 -5.162 1.00 43.15 O ATOM 188 CB LYS A 15 -12.941 2.385 -3.616 1.00 3.10 C ATOM 189 CG LYS A 15 -12.167 1.124 -3.939 1.00 60.14 C ATOM 190 CD LYS A 15 -13.060 0.025 -4.502 1.00 22.31 C ATOM 191 CE LYS A 15 -13.688 0.420 -5.830 1.00 14.13 C ATOM 192 NZ LYS A 15 -14.559 -0.647 -6.368 1.00 55.32 N ATOM 0 H LYS A 15 -13.015 5.286 -3.210 1.00 64.31 H new ATOM 0 HA LYS A 15 -11.554 2.987 -2.162 1.00 61.20 H new ATOM 0 HB2 LYS A 15 -13.752 2.145 -2.928 1.00 3.10 H new ATOM 0 HB3 LYS A 15 -13.400 2.770 -4.527 1.00 3.10 H new ATOM 0 HG2 LYS A 15 -11.383 1.356 -4.659 1.00 60.14 H new ATOM 0 HG3 LYS A 15 -11.674 0.762 -3.037 1.00 60.14 H new ATOM 0 HD2 LYS A 15 -12.474 -0.884 -4.635 1.00 22.31 H new ATOM 0 HD3 LYS A 15 -13.847 -0.205 -3.784 1.00 22.31 H new ATOM 0 HE2 LYS A 15 -14.270 1.332 -5.699 1.00 14.13 H new ATOM 0 HE3 LYS A 15 -12.902 0.644 -6.551 1.00 14.13 H new ATOM 0 HZ1 LYS A 15 -14.967 -0.338 -7.273 1.00 55.32 H new ATOM 0 HZ2 LYS A 15 -13.999 -1.510 -6.517 1.00 55.32 H new ATOM 0 HZ3 LYS A 15 -15.325 -0.844 -5.692 1.00 55.32 H new ATOM 206 N PRO A 16 -9.805 4.280 -3.516 1.00 75.34 N ATOM 207 CA PRO A 16 -8.716 4.845 -4.330 1.00 42.24 C ATOM 208 C PRO A 16 -8.431 4.119 -5.660 1.00 53.11 C ATOM 209 O PRO A 16 -8.816 4.604 -6.731 1.00 33.33 O ATOM 210 CB PRO A 16 -7.497 4.808 -3.400 1.00 44.21 C ATOM 211 CG PRO A 16 -7.933 4.051 -2.186 1.00 52.42 C ATOM 212 CD PRO A 16 -9.396 4.138 -2.114 1.00 2.41 C ATOM 0 HA PRO A 16 -8.989 5.845 -4.667 1.00 42.24 H new ATOM 0 HB2 PRO A 16 -6.651 4.319 -3.883 1.00 44.21 H new ATOM 0 HB3 PRO A 16 -7.175 5.816 -3.138 1.00 44.21 H new ATOM 0 HG2 PRO A 16 -7.613 3.011 -2.247 1.00 52.42 H new ATOM 0 HG3 PRO A 16 -7.479 4.471 -1.289 1.00 52.42 H new ATOM 0 HD2 PRO A 16 -9.828 3.247 -1.659 1.00 2.41 H new ATOM 0 HD3 PRO A 16 -9.718 4.990 -1.515 1.00 2.41 H new ATOM 220 N ILE A 17 -7.780 2.978 -5.591 1.00 52.04 N ATOM 221 CA ILE A 17 -7.407 2.234 -6.783 1.00 44.33 C ATOM 222 C ILE A 17 -7.530 0.755 -6.500 1.00 40.31 C ATOM 223 O ILE A 17 -7.302 0.336 -5.373 1.00 21.10 O ATOM 224 CB ILE A 17 -5.926 2.533 -7.291 1.00 72.34 C ATOM 225 CG1 ILE A 17 -4.801 2.085 -6.292 1.00 20.44 C ATOM 226 CG2 ILE A 17 -5.738 3.988 -7.715 1.00 11.42 C ATOM 227 CD1 ILE A 17 -4.813 2.754 -4.926 1.00 2.41 C ATOM 0 H ILE A 17 -7.494 2.539 -4.716 1.00 52.04 H new ATOM 0 HA ILE A 17 -8.086 2.555 -7.573 1.00 44.33 H new ATOM 0 HB ILE A 17 -5.809 1.907 -8.175 1.00 72.34 H new ATOM 0 HG12 ILE A 17 -4.880 1.008 -6.147 1.00 20.44 H new ATOM 0 HG13 ILE A 17 -3.834 2.274 -6.758 1.00 20.44 H new ATOM 0 HG21 ILE A 17 -4.713 4.139 -8.052 1.00 11.42 H new ATOM 0 HG22 ILE A 17 -6.426 4.222 -8.528 1.00 11.42 H new ATOM 0 HG23 ILE A 17 -5.941 4.643 -6.868 1.00 11.42 H new ATOM 0 HD11 ILE A 17 -3.992 2.366 -4.324 1.00 2.41 H new ATOM 0 HD12 ILE A 17 -4.697 3.831 -5.047 1.00 2.41 H new ATOM 0 HD13 ILE A 17 -5.759 2.545 -4.427 1.00 2.41 H new ATOM 239 N PRO A 18 -7.920 -0.052 -7.497 1.00 74.51 N ATOM 240 CA PRO A 18 -8.014 -1.498 -7.334 1.00 75.13 C ATOM 241 C PRO A 18 -6.647 -2.109 -7.000 1.00 4.34 C ATOM 242 O PRO A 18 -5.620 -1.740 -7.585 1.00 61.04 O ATOM 243 CB PRO A 18 -8.504 -1.995 -8.705 1.00 20.02 C ATOM 244 CG PRO A 18 -8.199 -0.886 -9.651 1.00 3.12 C ATOM 245 CD PRO A 18 -8.306 0.377 -8.853 1.00 32.32 C ATOM 0 HA PRO A 18 -8.677 -1.780 -6.516 1.00 75.13 H new ATOM 0 HB2 PRO A 18 -7.994 -2.913 -8.997 1.00 20.02 H new ATOM 0 HB3 PRO A 18 -9.571 -2.215 -8.686 1.00 20.02 H new ATOM 0 HG2 PRO A 18 -7.201 -0.997 -10.074 1.00 3.12 H new ATOM 0 HG3 PRO A 18 -8.900 -0.881 -10.486 1.00 3.12 H new ATOM 0 HD2 PRO A 18 -7.642 1.153 -9.235 1.00 32.32 H new ATOM 0 HD3 PRO A 18 -9.317 0.783 -8.875 1.00 32.32 H new ATOM 253 N GLY A 19 -6.641 -3.067 -6.090 1.00 10.11 N ATOM 254 CA GLY A 19 -5.394 -3.683 -5.642 1.00 73.43 C ATOM 255 C GLY A 19 -4.796 -4.621 -6.654 1.00 34.43 C ATOM 256 O GLY A 19 -3.769 -5.238 -6.422 1.00 41.22 O ATOM 0 H GLY A 19 -7.480 -3.438 -5.645 1.00 10.11 H new ATOM 0 HA2 GLY A 19 -4.672 -2.899 -5.412 1.00 73.43 H new ATOM 0 HA3 GLY A 19 -5.578 -4.228 -4.716 1.00 73.43 H new ATOM 260 N TYR A 20 -5.445 -4.735 -7.749 1.00 50.24 N ATOM 261 CA TYR A 20 -5.009 -5.538 -8.824 1.00 1.24 C ATOM 262 C TYR A 20 -3.925 -4.801 -9.656 1.00 61.05 C ATOM 263 O TYR A 20 -3.128 -5.435 -10.359 1.00 24.24 O ATOM 264 CB TYR A 20 -6.245 -5.905 -9.650 1.00 13.24 C ATOM 265 CG TYR A 20 -5.978 -6.648 -10.919 1.00 22.12 C ATOM 266 CD1 TYR A 20 -5.830 -8.019 -10.918 1.00 54.02 C ATOM 267 CD2 TYR A 20 -5.874 -5.972 -12.116 1.00 13.45 C ATOM 268 CE1 TYR A 20 -5.580 -8.708 -12.085 1.00 50.43 C ATOM 269 CE2 TYR A 20 -5.628 -6.644 -13.295 1.00 34.22 C ATOM 270 CZ TYR A 20 -5.480 -8.014 -13.272 1.00 73.21 C ATOM 271 OH TYR A 20 -5.215 -8.695 -14.442 1.00 1.13 O ATOM 0 H TYR A 20 -6.327 -4.254 -7.928 1.00 50.24 H new ATOM 0 HA TYR A 20 -4.534 -6.452 -8.468 1.00 1.24 H new ATOM 0 HB2 TYR A 20 -6.908 -6.508 -9.030 1.00 13.24 H new ATOM 0 HB3 TYR A 20 -6.782 -4.988 -9.893 1.00 13.24 H new ATOM 0 HD1 TYR A 20 -5.911 -8.562 -9.988 1.00 54.02 H new ATOM 0 HD2 TYR A 20 -5.987 -4.898 -12.131 1.00 13.45 H new ATOM 0 HE1 TYR A 20 -5.464 -9.782 -12.070 1.00 50.43 H new ATOM 0 HE2 TYR A 20 -5.552 -6.102 -14.226 1.00 34.22 H new ATOM 0 HH TYR A 20 -5.177 -8.061 -15.188 1.00 1.13 H new ATOM 281 N ILE A 21 -3.868 -3.471 -9.545 1.00 61.32 N ATOM 282 CA ILE A 21 -2.894 -2.695 -10.328 1.00 42.55 C ATOM 283 C ILE A 21 -1.717 -2.207 -9.471 1.00 21.33 C ATOM 284 O ILE A 21 -0.909 -1.406 -9.915 1.00 73.44 O ATOM 285 CB ILE A 21 -3.539 -1.482 -11.050 1.00 42.13 C ATOM 286 CG1 ILE A 21 -4.111 -0.469 -10.045 1.00 41.41 C ATOM 287 CG2 ILE A 21 -4.621 -1.958 -12.016 1.00 71.43 C ATOM 288 CD1 ILE A 21 -4.693 0.774 -10.689 1.00 3.02 C ATOM 0 H ILE A 21 -4.469 -2.916 -8.936 1.00 61.32 H new ATOM 0 HA ILE A 21 -2.518 -3.386 -11.083 1.00 42.55 H new ATOM 0 HB ILE A 21 -2.761 -0.974 -11.619 1.00 42.13 H new ATOM 0 HG12 ILE A 21 -4.886 -0.957 -9.454 1.00 41.41 H new ATOM 0 HG13 ILE A 21 -3.322 -0.173 -9.354 1.00 41.41 H new ATOM 0 HG21 ILE A 21 -5.066 -1.098 -12.516 1.00 71.43 H new ATOM 0 HG22 ILE A 21 -4.179 -2.622 -12.759 1.00 71.43 H new ATOM 0 HG23 ILE A 21 -5.392 -2.495 -11.463 1.00 71.43 H new ATOM 0 HD11 ILE A 21 -5.076 1.439 -9.915 1.00 3.02 H new ATOM 0 HD12 ILE A 21 -3.917 1.287 -11.257 1.00 3.02 H new ATOM 0 HD13 ILE A 21 -5.505 0.491 -11.358 1.00 3.02 H new ATOM 300 N VAL A 22 -1.622 -2.702 -8.260 1.00 51.42 N ATOM 301 CA VAL A 22 -0.539 -2.321 -7.368 1.00 72.22 C ATOM 302 C VAL A 22 0.600 -3.346 -7.386 1.00 4.31 C ATOM 303 O VAL A 22 0.362 -4.555 -7.474 1.00 70.53 O ATOM 304 CB VAL A 22 -1.047 -1.996 -5.934 1.00 12.13 C ATOM 305 CG1 VAL A 22 -1.882 -3.100 -5.377 1.00 24.35 C ATOM 306 CG2 VAL A 22 0.091 -1.683 -5.005 1.00 14.01 C ATOM 0 H VAL A 22 -2.281 -3.372 -7.863 1.00 51.42 H new ATOM 0 HA VAL A 22 -0.117 -1.392 -7.750 1.00 72.22 H new ATOM 0 HB VAL A 22 -1.675 -1.109 -6.018 1.00 12.13 H new ATOM 0 HG11 VAL A 22 -2.216 -2.833 -4.375 1.00 24.35 H new ATOM 0 HG12 VAL A 22 -2.749 -3.260 -6.018 1.00 24.35 H new ATOM 0 HG13 VAL A 22 -1.291 -4.015 -5.331 1.00 24.35 H new ATOM 0 HG21 VAL A 22 -0.300 -1.461 -4.012 1.00 14.01 H new ATOM 0 HG22 VAL A 22 0.760 -2.541 -4.947 1.00 14.01 H new ATOM 0 HG23 VAL A 22 0.640 -0.819 -5.380 1.00 14.01 H new ATOM 316 N ARG A 23 1.834 -2.848 -7.367 1.00 24.30 N ATOM 317 CA ARG A 23 3.012 -3.685 -7.439 1.00 21.22 C ATOM 318 C ARG A 23 3.519 -3.953 -6.011 1.00 61.42 C ATOM 319 O ARG A 23 3.676 -5.100 -5.599 1.00 31.23 O ATOM 320 CB ARG A 23 4.122 -2.963 -8.247 1.00 4.12 C ATOM 321 CG ARG A 23 5.156 -3.898 -8.934 1.00 41.01 C ATOM 322 CD ARG A 23 5.880 -4.788 -7.940 1.00 54.44 C ATOM 323 NE ARG A 23 6.879 -5.662 -8.549 1.00 15.14 N ATOM 324 CZ ARG A 23 7.755 -6.405 -7.853 1.00 62.15 C ATOM 325 NH1 ARG A 23 7.748 -6.379 -6.517 1.00 11.04 N ATOM 326 NH2 ARG A 23 8.632 -7.176 -8.482 1.00 11.22 N ATOM 0 H ARG A 23 2.037 -1.851 -7.301 1.00 24.30 H new ATOM 0 HA ARG A 23 2.763 -4.624 -7.932 1.00 21.22 H new ATOM 0 HB2 ARG A 23 3.650 -2.346 -9.012 1.00 4.12 H new ATOM 0 HB3 ARG A 23 4.655 -2.288 -7.578 1.00 4.12 H new ATOM 0 HG2 ARG A 23 4.647 -4.520 -9.671 1.00 41.01 H new ATOM 0 HG3 ARG A 23 5.885 -3.294 -9.475 1.00 41.01 H new ATOM 0 HD2 ARG A 23 6.367 -4.161 -7.193 1.00 54.44 H new ATOM 0 HD3 ARG A 23 5.147 -5.400 -7.414 1.00 54.44 H new ATOM 0 HE ARG A 23 6.914 -5.711 -9.567 1.00 15.14 H new ATOM 0 HH11 ARG A 23 7.076 -5.793 -6.022 1.00 11.04 H new ATOM 0 HH12 ARG A 23 8.415 -6.945 -5.992 1.00 11.04 H new ATOM 0 HH21 ARG A 23 8.644 -7.208 -9.501 1.00 11.22 H new ATOM 0 HH22 ARG A 23 9.294 -7.737 -7.946 1.00 11.22 H new ATOM 340 N ASN A 24 3.781 -2.884 -5.271 1.00 43.11 N ATOM 341 CA ASN A 24 4.257 -2.992 -3.891 1.00 64.32 C ATOM 342 C ASN A 24 3.503 -2.026 -3.038 1.00 63.14 C ATOM 343 O ASN A 24 2.826 -1.135 -3.554 1.00 5.30 O ATOM 344 CB ASN A 24 5.767 -2.686 -3.727 1.00 5.03 C ATOM 345 CG ASN A 24 6.696 -3.586 -4.509 1.00 54.23 C ATOM 346 OD1 ASN A 24 7.048 -4.683 -4.062 1.00 42.31 O ATOM 347 ND2 ASN A 24 7.157 -3.115 -5.637 1.00 21.12 N ATOM 0 H ASN A 24 3.672 -1.925 -5.602 1.00 43.11 H new ATOM 0 HA ASN A 24 4.094 -4.027 -3.592 1.00 64.32 H new ATOM 0 HB2 ASN A 24 5.947 -1.654 -4.030 1.00 5.03 H new ATOM 0 HB3 ASN A 24 6.023 -2.757 -2.670 1.00 5.03 H new ATOM 0 HD21 ASN A 24 7.830 -3.657 -6.179 1.00 21.12 H new ATOM 0 HD22 ASN A 24 6.844 -2.205 -5.976 1.00 21.12 H new ATOM 354 N PHE A 25 3.625 -2.166 -1.755 1.00 55.34 N ATOM 355 CA PHE A 25 2.941 -1.298 -0.845 1.00 12.23 C ATOM 356 C PHE A 25 3.820 -1.042 0.362 1.00 64.30 C ATOM 357 O PHE A 25 4.816 -1.741 0.568 1.00 64.41 O ATOM 358 CB PHE A 25 1.620 -1.948 -0.377 1.00 74.31 C ATOM 359 CG PHE A 25 1.822 -3.177 0.486 1.00 73.01 C ATOM 360 CD1 PHE A 25 2.132 -4.395 -0.082 1.00 74.03 C ATOM 361 CD2 PHE A 25 1.713 -3.100 1.866 1.00 21.41 C ATOM 362 CE1 PHE A 25 2.329 -5.505 0.698 1.00 20.40 C ATOM 363 CE2 PHE A 25 1.906 -4.208 2.652 1.00 53.42 C ATOM 364 CZ PHE A 25 2.216 -5.414 2.068 1.00 63.31 C ATOM 0 H PHE A 25 4.199 -2.882 -1.309 1.00 55.34 H new ATOM 0 HA PHE A 25 2.719 -0.359 -1.353 1.00 12.23 H new ATOM 0 HB2 PHE A 25 1.041 -1.213 0.182 1.00 74.31 H new ATOM 0 HB3 PHE A 25 1.029 -2.221 -1.251 1.00 74.31 H new ATOM 0 HD1 PHE A 25 2.221 -4.475 -1.155 1.00 74.03 H new ATOM 0 HD2 PHE A 25 1.473 -2.154 2.329 1.00 21.41 H new ATOM 0 HE1 PHE A 25 2.573 -6.451 0.238 1.00 20.40 H new ATOM 0 HE2 PHE A 25 1.815 -4.133 3.726 1.00 53.42 H new ATOM 0 HZ PHE A 25 2.371 -6.289 2.683 1.00 63.31 H new ATOM 374 N HIS A 26 3.471 -0.052 1.131 1.00 0.12 N ATOM 375 CA HIS A 26 4.121 0.217 2.402 1.00 43.32 C ATOM 376 C HIS A 26 3.058 0.469 3.420 1.00 52.22 C ATOM 377 O HIS A 26 2.251 1.391 3.271 1.00 45.03 O ATOM 378 CB HIS A 26 5.135 1.383 2.354 1.00 75.42 C ATOM 379 CG HIS A 26 6.333 1.112 1.505 1.00 75.21 C ATOM 380 ND1 HIS A 26 6.767 1.954 0.515 1.00 21.52 N ATOM 381 CD2 HIS A 26 7.210 0.091 1.530 1.00 74.14 C ATOM 382 CE1 HIS A 26 7.852 1.463 -0.034 1.00 21.22 C ATOM 383 NE2 HIS A 26 8.141 0.332 0.563 1.00 71.43 N ATOM 0 H HIS A 26 2.723 0.602 0.901 1.00 0.12 H new ATOM 0 HA HIS A 26 4.717 -0.656 2.667 1.00 43.32 H new ATOM 0 HB2 HIS A 26 4.631 2.274 1.979 1.00 75.42 H new ATOM 0 HB3 HIS A 26 5.465 1.606 3.369 1.00 75.42 H new ATOM 0 HD2 HIS A 26 7.182 -0.761 2.193 1.00 74.14 H new ATOM 0 HE1 HIS A 26 8.412 1.913 -0.840 1.00 21.22 H new ATOM 0 HE2 HIS A 26 8.934 -0.270 0.340 1.00 71.43 H new ATOM 392 N TYR A 27 3.027 -0.364 4.421 1.00 22.34 N ATOM 393 CA TYR A 27 2.015 -0.311 5.423 1.00 21.41 C ATOM 394 C TYR A 27 2.404 0.711 6.472 1.00 74.12 C ATOM 395 O TYR A 27 3.277 0.471 7.311 1.00 54.35 O ATOM 396 CB TYR A 27 1.858 -1.687 6.036 1.00 63.13 C ATOM 397 CG TYR A 27 0.562 -1.877 6.752 1.00 25.34 C ATOM 398 CD1 TYR A 27 -0.611 -1.812 6.042 1.00 2.22 C ATOM 399 CD2 TYR A 27 0.502 -2.143 8.109 1.00 70.31 C ATOM 400 CE1 TYR A 27 -1.817 -1.999 6.638 1.00 1.20 C ATOM 401 CE2 TYR A 27 -0.715 -2.334 8.732 1.00 41.45 C ATOM 402 CZ TYR A 27 -1.874 -2.261 7.989 1.00 30.41 C ATOM 403 OH TYR A 27 -3.092 -2.460 8.598 1.00 43.30 O ATOM 0 H TYR A 27 3.714 -1.105 4.561 1.00 22.34 H new ATOM 0 HA TYR A 27 1.062 -0.011 4.988 1.00 21.41 H new ATOM 0 HB2 TYR A 27 1.943 -2.438 5.250 1.00 63.13 H new ATOM 0 HB3 TYR A 27 2.678 -1.861 6.733 1.00 63.13 H new ATOM 0 HD1 TYR A 27 -0.574 -1.607 4.982 1.00 2.22 H new ATOM 0 HD2 TYR A 27 1.414 -2.202 8.685 1.00 70.31 H new ATOM 0 HE1 TYR A 27 -2.725 -1.943 6.056 1.00 1.20 H new ATOM 0 HE2 TYR A 27 -0.759 -2.539 9.792 1.00 41.45 H new ATOM 0 HH TYR A 27 -2.956 -2.634 9.553 1.00 43.30 H new ATOM 413 N LEU A 28 1.805 1.852 6.382 1.00 11.11 N ATOM 414 CA LEU A 28 2.090 2.940 7.240 1.00 72.13 C ATOM 415 C LEU A 28 0.956 3.140 8.244 1.00 13.01 C ATOM 416 O LEU A 28 -0.224 3.125 7.889 1.00 41.44 O ATOM 417 CB LEU A 28 2.384 4.182 6.360 1.00 30.12 C ATOM 418 CG LEU A 28 2.639 5.505 7.057 1.00 12.32 C ATOM 419 CD1 LEU A 28 3.407 6.432 6.127 1.00 70.13 C ATOM 420 CD2 LEU A 28 1.325 6.177 7.437 1.00 1.14 C ATOM 0 H LEU A 28 1.085 2.053 5.688 1.00 11.11 H new ATOM 0 HA LEU A 28 2.975 2.749 7.847 1.00 72.13 H new ATOM 0 HB2 LEU A 28 3.254 3.956 5.744 1.00 30.12 H new ATOM 0 HB3 LEU A 28 1.541 4.318 5.683 1.00 30.12 H new ATOM 0 HG LEU A 28 3.217 5.309 7.960 1.00 12.32 H new ATOM 0 HD11 LEU A 28 3.589 7.382 6.629 1.00 70.13 H new ATOM 0 HD12 LEU A 28 4.359 5.973 5.861 1.00 70.13 H new ATOM 0 HD13 LEU A 28 2.823 6.606 5.223 1.00 70.13 H new ATOM 0 HD21 LEU A 28 1.532 7.124 7.936 1.00 1.14 H new ATOM 0 HD22 LEU A 28 0.737 6.361 6.538 1.00 1.14 H new ATOM 0 HD23 LEU A 28 0.765 5.527 8.110 1.00 1.14 H new ATOM 432 N LEU A 29 1.323 3.306 9.489 1.00 4.13 N ATOM 433 CA LEU A 29 0.373 3.475 10.566 1.00 52.54 C ATOM 434 C LEU A 29 0.721 4.702 11.380 1.00 4.42 C ATOM 435 O LEU A 29 1.678 5.420 11.066 1.00 54.12 O ATOM 436 CB LEU A 29 0.410 2.249 11.485 1.00 34.32 C ATOM 437 CG LEU A 29 0.082 0.908 10.846 1.00 34.11 C ATOM 438 CD1 LEU A 29 0.189 -0.209 11.877 1.00 20.23 C ATOM 439 CD2 LEU A 29 -1.306 0.930 10.212 1.00 34.14 C ATOM 0 H LEU A 29 2.297 3.328 9.789 1.00 4.13 H new ATOM 0 HA LEU A 29 -0.622 3.591 10.137 1.00 52.54 H new ATOM 0 HB2 LEU A 29 1.405 2.183 11.924 1.00 34.32 H new ATOM 0 HB3 LEU A 29 -0.289 2.416 12.304 1.00 34.32 H new ATOM 0 HG LEU A 29 0.807 0.719 10.054 1.00 34.11 H new ATOM 0 HD11 LEU A 29 -0.048 -1.163 11.406 1.00 20.23 H new ATOM 0 HD12 LEU A 29 1.204 -0.243 12.273 1.00 20.23 H new ATOM 0 HD13 LEU A 29 -0.512 -0.022 12.690 1.00 20.23 H new ATOM 0 HD21 LEU A 29 -1.516 -0.040 9.762 1.00 34.14 H new ATOM 0 HD22 LEU A 29 -2.052 1.144 10.977 1.00 34.14 H new ATOM 0 HD23 LEU A 29 -1.343 1.702 9.443 1.00 34.14 H new ATOM 451 N ILE A 30 -0.033 4.935 12.448 1.00 43.32 N ATOM 452 CA ILE A 30 0.256 6.042 13.344 1.00 44.41 C ATOM 453 C ILE A 30 1.512 5.706 14.143 1.00 45.10 C ATOM 454 O ILE A 30 2.222 6.590 14.628 1.00 64.31 O ATOM 455 CB ILE A 30 -0.925 6.342 14.314 1.00 13.20 C ATOM 456 CG1 ILE A 30 -2.202 6.639 13.512 1.00 61.43 C ATOM 457 CG2 ILE A 30 -0.582 7.529 15.220 1.00 54.21 C ATOM 458 CD1 ILE A 30 -3.419 6.940 14.362 1.00 31.13 C ATOM 0 H ILE A 30 -0.844 4.375 12.711 1.00 43.32 H new ATOM 0 HA ILE A 30 0.408 6.938 12.742 1.00 44.41 H new ATOM 0 HB ILE A 30 -1.096 5.466 14.939 1.00 13.20 H new ATOM 0 HG12 ILE A 30 -2.014 7.488 12.854 1.00 61.43 H new ATOM 0 HG13 ILE A 30 -2.423 5.784 12.873 1.00 61.43 H new ATOM 0 HG21 ILE A 30 -1.417 7.727 15.892 1.00 54.21 H new ATOM 0 HG22 ILE A 30 0.307 7.295 15.805 1.00 54.21 H new ATOM 0 HG23 ILE A 30 -0.392 8.411 14.608 1.00 54.21 H new ATOM 0 HD11 ILE A 30 -4.274 7.138 13.716 1.00 31.13 H new ATOM 0 HD12 ILE A 30 -3.637 6.084 15.001 1.00 31.13 H new ATOM 0 HD13 ILE A 30 -3.223 7.815 14.982 1.00 31.13 H new ATOM 470 N LYS A 31 1.803 4.409 14.237 1.00 25.20 N ATOM 471 CA LYS A 31 2.992 3.934 14.922 1.00 53.25 C ATOM 472 C LYS A 31 4.248 4.425 14.223 1.00 12.35 C ATOM 473 O LYS A 31 5.288 4.612 14.855 1.00 42.33 O ATOM 474 CB LYS A 31 3.004 2.418 15.027 1.00 13.23 C ATOM 475 CG LYS A 31 1.815 1.851 15.782 1.00 0.22 C ATOM 476 CD LYS A 31 1.944 0.355 16.002 1.00 2.51 C ATOM 477 CE LYS A 31 3.148 0.022 16.882 1.00 50.22 C ATOM 478 NZ LYS A 31 3.072 0.682 18.206 1.00 11.10 N ATOM 0 H LYS A 31 1.223 3.668 13.842 1.00 25.20 H new ATOM 0 HA LYS A 31 2.973 4.341 15.933 1.00 53.25 H new ATOM 0 HB2 LYS A 31 3.023 1.993 14.023 1.00 13.23 H new ATOM 0 HB3 LYS A 31 3.922 2.104 15.523 1.00 13.23 H new ATOM 0 HG2 LYS A 31 1.724 2.353 16.745 1.00 0.22 H new ATOM 0 HG3 LYS A 31 0.900 2.059 15.227 1.00 0.22 H new ATOM 0 HD2 LYS A 31 1.035 -0.025 16.468 1.00 2.51 H new ATOM 0 HD3 LYS A 31 2.044 -0.148 15.040 1.00 2.51 H new ATOM 0 HE2 LYS A 31 3.208 -1.058 17.019 1.00 50.22 H new ATOM 0 HE3 LYS A 31 4.063 0.331 16.376 1.00 50.22 H new ATOM 0 HZ1 LYS A 31 3.779 0.264 18.843 1.00 11.10 H new ATOM 0 HZ2 LYS A 31 3.261 1.699 18.098 1.00 11.10 H new ATOM 0 HZ3 LYS A 31 2.122 0.547 18.607 1.00 11.10 H new ATOM 492 N ASP A 32 4.158 4.616 12.913 1.00 22.43 N ATOM 493 CA ASP A 32 5.262 5.203 12.156 1.00 22.04 C ATOM 494 C ASP A 32 5.425 6.651 12.564 1.00 74.00 C ATOM 495 O ASP A 32 6.534 7.152 12.713 1.00 12.01 O ATOM 496 CB ASP A 32 5.019 5.114 10.641 1.00 2.02 C ATOM 497 CG ASP A 32 4.986 3.696 10.128 1.00 34.03 C ATOM 498 OD1 ASP A 32 3.918 3.069 10.160 1.00 32.55 O ATOM 499 OD2 ASP A 32 6.043 3.182 9.697 1.00 32.33 O ATOM 0 H ASP A 32 3.339 4.376 12.354 1.00 22.43 H new ATOM 0 HA ASP A 32 6.170 4.643 12.379 1.00 22.04 H new ATOM 0 HB2 ASP A 32 4.074 5.602 10.402 1.00 2.02 H new ATOM 0 HB3 ASP A 32 5.803 5.664 10.121 1.00 2.02 H new ATOM 504 N GLY A 33 4.308 7.302 12.765 1.00 41.44 N ATOM 505 CA GLY A 33 4.294 8.686 13.171 1.00 70.22 C ATOM 506 C GLY A 33 3.563 9.528 12.171 1.00 31.15 C ATOM 507 O GLY A 33 4.124 10.460 11.587 1.00 33.12 O ATOM 0 H GLY A 33 3.382 6.889 12.652 1.00 41.44 H new ATOM 0 HA2 GLY A 33 3.818 8.778 14.147 1.00 70.22 H new ATOM 0 HA3 GLY A 33 5.316 9.048 13.279 1.00 70.22 H new ATOM 511 N CYS A 34 2.320 9.191 11.962 1.00 72.14 N ATOM 512 CA CYS A 34 1.482 9.872 11.019 1.00 40.35 C ATOM 513 C CYS A 34 0.097 9.959 11.617 1.00 3.20 C ATOM 514 O CYS A 34 -0.382 8.984 12.182 1.00 75.34 O ATOM 515 CB CYS A 34 1.404 9.068 9.719 1.00 11.20 C ATOM 516 SG CYS A 34 3.015 8.689 8.919 1.00 21.42 S ATOM 0 H CYS A 34 1.856 8.425 12.450 1.00 72.14 H new ATOM 0 HA CYS A 34 1.884 10.862 10.805 1.00 40.35 H new ATOM 0 HB2 CYS A 34 0.891 8.128 9.925 1.00 11.20 H new ATOM 0 HB3 CYS A 34 0.787 9.619 9.009 1.00 11.20 H new ATOM 521 N ARG A 35 -0.550 11.107 11.505 1.00 13.52 N ATOM 522 CA ARG A 35 -1.905 11.267 12.051 1.00 14.21 C ATOM 523 C ARG A 35 -2.928 10.582 11.157 1.00 41.24 C ATOM 524 O ARG A 35 -4.100 10.439 11.512 1.00 34.14 O ATOM 525 CB ARG A 35 -2.281 12.747 12.245 1.00 24.14 C ATOM 526 CG ARG A 35 -2.303 13.579 10.967 1.00 4.55 C ATOM 527 CD ARG A 35 -2.799 14.989 11.242 1.00 55.10 C ATOM 528 NE ARG A 35 -4.173 14.989 11.780 1.00 42.35 N ATOM 529 CZ ARG A 35 -4.729 16.003 12.458 1.00 75.32 C ATOM 530 NH1 ARG A 35 -4.061 17.142 12.630 1.00 43.31 N ATOM 531 NH2 ARG A 35 -5.957 15.880 12.948 1.00 71.44 N ATOM 0 H ARG A 35 -0.173 11.938 11.049 1.00 13.52 H new ATOM 0 HA ARG A 35 -1.911 10.793 13.032 1.00 14.21 H new ATOM 0 HB2 ARG A 35 -3.265 12.798 12.711 1.00 24.14 H new ATOM 0 HB3 ARG A 35 -1.574 13.198 12.942 1.00 24.14 H new ATOM 0 HG2 ARG A 35 -1.302 13.619 10.538 1.00 4.55 H new ATOM 0 HG3 ARG A 35 -2.947 13.101 10.229 1.00 4.55 H new ATOM 0 HD2 ARG A 35 -2.131 15.478 11.951 1.00 55.10 H new ATOM 0 HD3 ARG A 35 -2.769 15.571 10.321 1.00 55.10 H new ATOM 0 HE ARG A 35 -4.741 14.156 11.625 1.00 42.35 H new ATOM 0 HH11 ARG A 35 -3.122 17.246 12.245 1.00 43.31 H new ATOM 0 HH12 ARG A 35 -4.488 17.911 13.147 1.00 43.31 H new ATOM 0 HH21 ARG A 35 -6.477 15.014 12.809 1.00 71.44 H new ATOM 0 HH22 ARG A 35 -6.380 16.652 13.464 1.00 71.44 H new ATOM 545 N VAL A 36 -2.483 10.190 10.000 1.00 41.02 N ATOM 546 CA VAL A 36 -3.296 9.491 9.056 1.00 33.23 C ATOM 547 C VAL A 36 -2.665 8.125 8.731 1.00 61.21 C ATOM 548 O VAL A 36 -1.672 8.038 8.005 1.00 42.32 O ATOM 549 CB VAL A 36 -3.548 10.357 7.762 1.00 75.15 C ATOM 550 CG1 VAL A 36 -2.246 10.842 7.143 1.00 24.11 C ATOM 551 CG2 VAL A 36 -4.382 9.602 6.729 1.00 5.44 C ATOM 0 H VAL A 36 -1.527 10.351 9.682 1.00 41.02 H new ATOM 0 HA VAL A 36 -4.275 9.311 9.499 1.00 33.23 H new ATOM 0 HB VAL A 36 -4.115 11.232 8.080 1.00 75.15 H new ATOM 0 HG11 VAL A 36 -2.464 11.434 6.254 1.00 24.11 H new ATOM 0 HG12 VAL A 36 -1.706 11.455 7.865 1.00 24.11 H new ATOM 0 HG13 VAL A 36 -1.633 9.984 6.866 1.00 24.11 H new ATOM 0 HG21 VAL A 36 -4.534 10.232 5.853 1.00 5.44 H new ATOM 0 HG22 VAL A 36 -3.860 8.691 6.435 1.00 5.44 H new ATOM 0 HG23 VAL A 36 -5.349 9.343 7.161 1.00 5.44 H new ATOM 561 N PRO A 37 -3.186 7.045 9.327 1.00 22.10 N ATOM 562 CA PRO A 37 -2.701 5.705 9.043 1.00 25.22 C ATOM 563 C PRO A 37 -3.251 5.236 7.708 1.00 51.42 C ATOM 564 O PRO A 37 -4.468 5.320 7.461 1.00 11.22 O ATOM 565 CB PRO A 37 -3.259 4.861 10.193 1.00 5.55 C ATOM 566 CG PRO A 37 -4.484 5.585 10.652 1.00 72.44 C ATOM 567 CD PRO A 37 -4.288 7.046 10.313 1.00 71.31 C ATOM 0 HA PRO A 37 -1.615 5.641 8.975 1.00 25.22 H new ATOM 0 HB2 PRO A 37 -3.500 3.852 9.860 1.00 5.55 H new ATOM 0 HB3 PRO A 37 -2.532 4.765 11.000 1.00 5.55 H new ATOM 0 HG2 PRO A 37 -5.372 5.191 10.159 1.00 72.44 H new ATOM 0 HG3 PRO A 37 -4.630 5.454 11.724 1.00 72.44 H new ATOM 0 HD2 PRO A 37 -5.195 7.483 9.896 1.00 71.31 H new ATOM 0 HD3 PRO A 37 -4.031 7.629 11.197 1.00 71.31 H new ATOM 575 N ALA A 38 -2.391 4.746 6.858 1.00 14.13 N ATOM 576 CA ALA A 38 -2.788 4.371 5.532 1.00 21.32 C ATOM 577 C ALA A 38 -1.710 3.580 4.854 1.00 11.11 C ATOM 578 O ALA A 38 -0.532 3.773 5.120 1.00 34.54 O ATOM 579 CB ALA A 38 -3.123 5.605 4.714 1.00 52.03 C ATOM 0 H ALA A 38 -1.403 4.597 7.064 1.00 14.13 H new ATOM 0 HA ALA A 38 -3.677 3.744 5.608 1.00 21.32 H new ATOM 0 HB1 ALA A 38 -3.423 5.305 3.710 1.00 52.03 H new ATOM 0 HB2 ALA A 38 -3.940 6.146 5.190 1.00 52.03 H new ATOM 0 HB3 ALA A 38 -2.247 6.251 4.654 1.00 52.03 H new ATOM 585 N VAL A 39 -2.101 2.689 3.999 1.00 42.12 N ATOM 586 CA VAL A 39 -1.149 1.908 3.264 1.00 41.03 C ATOM 587 C VAL A 39 -0.985 2.494 1.871 1.00 42.05 C ATOM 588 O VAL A 39 -1.982 2.747 1.169 1.00 63.33 O ATOM 589 CB VAL A 39 -1.541 0.390 3.211 1.00 61.34 C ATOM 590 CG1 VAL A 39 -2.909 0.174 2.593 1.00 10.31 C ATOM 591 CG2 VAL A 39 -0.496 -0.421 2.470 1.00 55.31 C ATOM 0 H VAL A 39 -3.077 2.481 3.790 1.00 42.12 H new ATOM 0 HA VAL A 39 -0.192 1.953 3.784 1.00 41.03 H new ATOM 0 HB VAL A 39 -1.585 0.042 4.243 1.00 61.34 H new ATOM 0 HG11 VAL A 39 -3.137 -0.892 2.578 1.00 10.31 H new ATOM 0 HG12 VAL A 39 -3.661 0.698 3.183 1.00 10.31 H new ATOM 0 HG13 VAL A 39 -2.913 0.561 1.574 1.00 10.31 H new ATOM 0 HG21 VAL A 39 -0.796 -1.469 2.450 1.00 55.31 H new ATOM 0 HG22 VAL A 39 -0.404 -0.050 1.449 1.00 55.31 H new ATOM 0 HG23 VAL A 39 0.464 -0.328 2.978 1.00 55.31 H new ATOM 601 N VAL A 40 0.247 2.768 1.489 1.00 14.41 N ATOM 602 CA VAL A 40 0.490 3.314 0.201 1.00 32.34 C ATOM 603 C VAL A 40 0.569 2.192 -0.817 1.00 1.52 C ATOM 604 O VAL A 40 1.279 1.197 -0.623 1.00 22.40 O ATOM 605 CB VAL A 40 1.791 4.198 0.131 1.00 4.30 C ATOM 606 CG1 VAL A 40 1.828 5.256 1.205 1.00 42.54 C ATOM 607 CG2 VAL A 40 3.066 3.390 0.118 1.00 13.21 C ATOM 0 H VAL A 40 1.079 2.617 2.059 1.00 14.41 H new ATOM 0 HA VAL A 40 -0.344 3.978 -0.025 1.00 32.34 H new ATOM 0 HB VAL A 40 1.736 4.706 -0.832 1.00 4.30 H new ATOM 0 HG11 VAL A 40 2.745 5.837 1.112 1.00 42.54 H new ATOM 0 HG12 VAL A 40 0.968 5.916 1.095 1.00 42.54 H new ATOM 0 HG13 VAL A 40 1.798 4.780 2.185 1.00 42.54 H new ATOM 0 HG21 VAL A 40 3.922 4.062 0.069 1.00 13.21 H new ATOM 0 HG22 VAL A 40 3.127 2.791 1.027 1.00 13.21 H new ATOM 0 HG23 VAL A 40 3.071 2.732 -0.751 1.00 13.21 H new ATOM 617 N PHE A 41 -0.185 2.318 -1.836 1.00 32.14 N ATOM 618 CA PHE A 41 -0.138 1.414 -2.923 1.00 34.05 C ATOM 619 C PHE A 41 0.668 2.001 -4.035 1.00 73.32 C ATOM 620 O PHE A 41 0.369 3.089 -4.507 1.00 43.02 O ATOM 621 CB PHE A 41 -1.538 1.049 -3.435 1.00 74.22 C ATOM 622 CG PHE A 41 -2.311 0.066 -2.594 1.00 21.10 C ATOM 623 CD1 PHE A 41 -1.678 -1.024 -2.006 1.00 12.54 C ATOM 624 CD2 PHE A 41 -3.673 0.214 -2.414 1.00 44.42 C ATOM 625 CE1 PHE A 41 -2.388 -1.936 -1.261 1.00 70.31 C ATOM 626 CE2 PHE A 41 -4.392 -0.701 -1.677 1.00 12.11 C ATOM 627 CZ PHE A 41 -3.744 -1.779 -1.098 1.00 3.31 C ATOM 0 H PHE A 41 -0.869 3.067 -1.945 1.00 32.14 H new ATOM 0 HA PHE A 41 0.330 0.497 -2.565 1.00 34.05 H new ATOM 0 HB2 PHE A 41 -2.123 1.965 -3.519 1.00 74.22 H new ATOM 0 HB3 PHE A 41 -1.441 0.640 -4.441 1.00 74.22 H new ATOM 0 HD1 PHE A 41 -0.614 -1.156 -2.136 1.00 12.54 H new ATOM 0 HD2 PHE A 41 -4.180 1.058 -2.857 1.00 44.42 H new ATOM 0 HE1 PHE A 41 -1.881 -2.774 -0.805 1.00 70.31 H new ATOM 0 HE2 PHE A 41 -5.458 -0.578 -1.551 1.00 12.11 H new ATOM 0 HZ PHE A 41 -4.304 -2.497 -0.518 1.00 3.31 H new ATOM 637 N THR A 42 1.710 1.313 -4.410 1.00 43.30 N ATOM 638 CA THR A 42 2.505 1.692 -5.545 1.00 14.14 C ATOM 639 C THR A 42 1.940 1.005 -6.780 1.00 74.35 C ATOM 640 O THR A 42 2.105 -0.207 -6.952 1.00 33.30 O ATOM 641 CB THR A 42 3.981 1.288 -5.350 1.00 2.42 C ATOM 642 OG1 THR A 42 4.521 1.974 -4.206 1.00 12.43 O ATOM 643 CG2 THR A 42 4.815 1.588 -6.601 1.00 31.12 C ATOM 0 H THR A 42 2.033 0.470 -3.935 1.00 43.30 H new ATOM 0 HA THR A 42 2.469 2.775 -5.661 1.00 14.14 H new ATOM 0 HB THR A 42 4.024 0.212 -5.180 1.00 2.42 H new ATOM 0 HG1 THR A 42 5.458 1.715 -4.082 1.00 12.43 H new ATOM 0 HG21 THR A 42 5.849 1.291 -6.428 1.00 31.12 H new ATOM 0 HG22 THR A 42 4.414 1.031 -7.448 1.00 31.12 H new ATOM 0 HG23 THR A 42 4.775 2.656 -6.817 1.00 31.12 H new ATOM 651 N THR A 43 1.257 1.758 -7.603 1.00 73.23 N ATOM 652 CA THR A 43 0.627 1.212 -8.779 1.00 62.12 C ATOM 653 C THR A 43 1.660 0.807 -9.836 1.00 74.41 C ATOM 654 O THR A 43 2.857 1.103 -9.698 1.00 10.15 O ATOM 655 CB THR A 43 -0.363 2.226 -9.373 1.00 53.51 C ATOM 656 OG1 THR A 43 0.321 3.471 -9.653 1.00 2.21 O ATOM 657 CG2 THR A 43 -1.515 2.479 -8.405 1.00 12.21 C ATOM 0 H THR A 43 1.122 2.761 -7.479 1.00 73.23 H new ATOM 0 HA THR A 43 0.086 0.315 -8.477 1.00 62.12 H new ATOM 0 HB THR A 43 -0.768 1.817 -10.299 1.00 53.51 H new ATOM 0 HG1 THR A 43 -0.338 4.173 -9.834 1.00 2.21 H new ATOM 0 HG21 THR A 43 -2.206 3.200 -8.842 1.00 12.21 H new ATOM 0 HG22 THR A 43 -2.040 1.544 -8.212 1.00 12.21 H new ATOM 0 HG23 THR A 43 -1.123 2.875 -7.468 1.00 12.21 H new ATOM 665 N LEU A 44 1.207 0.126 -10.880 1.00 21.00 N ATOM 666 CA LEU A 44 2.049 -0.237 -11.988 1.00 74.41 C ATOM 667 C LEU A 44 2.447 1.019 -12.742 1.00 23.13 C ATOM 668 O LEU A 44 3.479 1.071 -13.407 1.00 15.15 O ATOM 669 CB LEU A 44 1.313 -1.206 -12.896 1.00 2.51 C ATOM 670 CG LEU A 44 0.925 -2.554 -12.274 1.00 14.03 C ATOM 671 CD1 LEU A 44 0.170 -3.407 -13.273 1.00 21.40 C ATOM 672 CD2 LEU A 44 2.159 -3.293 -11.768 1.00 50.41 C ATOM 0 H LEU A 44 0.240 -0.186 -10.973 1.00 21.00 H new ATOM 0 HA LEU A 44 2.951 -0.730 -11.626 1.00 74.41 H new ATOM 0 HB2 LEU A 44 0.405 -0.719 -13.253 1.00 2.51 H new ATOM 0 HB3 LEU A 44 1.936 -1.398 -13.769 1.00 2.51 H new ATOM 0 HG LEU A 44 0.271 -2.358 -11.424 1.00 14.03 H new ATOM 0 HD11 LEU A 44 -0.096 -4.358 -12.812 1.00 21.40 H new ATOM 0 HD12 LEU A 44 -0.737 -2.888 -13.582 1.00 21.40 H new ATOM 0 HD13 LEU A 44 0.799 -3.589 -14.144 1.00 21.40 H new ATOM 0 HD21 LEU A 44 1.859 -4.246 -11.331 1.00 50.41 H new ATOM 0 HD22 LEU A 44 2.841 -3.473 -12.599 1.00 50.41 H new ATOM 0 HD23 LEU A 44 2.660 -2.689 -11.012 1.00 50.41 H new ATOM 684 N ARG A 45 1.602 2.024 -12.627 1.00 33.43 N ATOM 685 CA ARG A 45 1.867 3.349 -13.142 1.00 33.15 C ATOM 686 C ARG A 45 3.057 3.959 -12.401 1.00 34.44 C ATOM 687 O ARG A 45 3.835 4.727 -12.969 1.00 4.20 O ATOM 688 CB ARG A 45 0.621 4.224 -12.960 1.00 35.43 C ATOM 689 CG ARG A 45 0.781 5.667 -13.397 1.00 15.21 C ATOM 690 CD ARG A 45 1.176 5.771 -14.854 1.00 61.42 C ATOM 691 NE ARG A 45 1.325 7.158 -15.276 1.00 71.20 N ATOM 692 CZ ARG A 45 1.979 7.556 -16.369 1.00 52.32 C ATOM 693 NH1 ARG A 45 2.618 6.668 -17.131 1.00 22.13 N ATOM 694 NH2 ARG A 45 2.002 8.837 -16.687 1.00 13.54 N ATOM 0 H ARG A 45 0.697 1.939 -12.165 1.00 33.43 H new ATOM 0 HA ARG A 45 2.108 3.290 -14.203 1.00 33.15 H new ATOM 0 HB2 ARG A 45 -0.201 3.780 -13.521 1.00 35.43 H new ATOM 0 HB3 ARG A 45 0.335 4.208 -11.908 1.00 35.43 H new ATOM 0 HG2 ARG A 45 -0.155 6.202 -13.235 1.00 15.21 H new ATOM 0 HG3 ARG A 45 1.537 6.152 -12.780 1.00 15.21 H new ATOM 0 HD2 ARG A 45 2.114 5.239 -15.015 1.00 61.42 H new ATOM 0 HD3 ARG A 45 0.422 5.282 -15.471 1.00 61.42 H new ATOM 0 HE ARG A 45 0.898 7.878 -14.693 1.00 71.20 H new ATOM 0 HH11 ARG A 45 2.608 5.680 -16.879 1.00 22.13 H new ATOM 0 HH12 ARG A 45 3.116 6.977 -17.965 1.00 22.13 H new ATOM 0 HH21 ARG A 45 1.521 9.517 -16.098 1.00 13.54 H new ATOM 0 HH22 ARG A 45 2.500 9.146 -17.521 1.00 13.54 H new ATOM 708 N GLY A 46 3.189 3.604 -11.142 1.00 51.21 N ATOM 709 CA GLY A 46 4.289 4.070 -10.354 1.00 32.15 C ATOM 710 C GLY A 46 3.891 5.120 -9.358 1.00 74.10 C ATOM 711 O GLY A 46 4.740 5.832 -8.842 1.00 12.02 O ATOM 0 H GLY A 46 2.541 2.991 -10.648 1.00 51.21 H new ATOM 0 HA2 GLY A 46 4.735 3.227 -9.827 1.00 32.15 H new ATOM 0 HA3 GLY A 46 5.056 4.475 -11.014 1.00 32.15 H new ATOM 715 N ARG A 47 2.607 5.241 -9.090 1.00 75.53 N ATOM 716 CA ARG A 47 2.139 6.215 -8.112 1.00 73.30 C ATOM 717 C ARG A 47 1.993 5.585 -6.752 1.00 5.14 C ATOM 718 O ARG A 47 1.471 4.484 -6.640 1.00 74.43 O ATOM 719 CB ARG A 47 0.774 6.808 -8.477 1.00 13.54 C ATOM 720 CG ARG A 47 0.705 7.695 -9.707 1.00 22.21 C ATOM 721 CD ARG A 47 -0.688 8.313 -9.787 1.00 64.34 C ATOM 722 NE ARG A 47 -0.884 9.207 -10.936 1.00 65.51 N ATOM 723 CZ ARG A 47 -1.782 10.213 -10.969 1.00 34.25 C ATOM 724 NH1 ARG A 47 -2.493 10.515 -9.882 1.00 55.02 N ATOM 725 NH2 ARG A 47 -1.948 10.923 -12.078 1.00 61.21 N ATOM 0 H ARG A 47 1.872 4.686 -9.528 1.00 75.53 H new ATOM 0 HA ARG A 47 2.891 7.004 -8.105 1.00 73.30 H new ATOM 0 HB2 ARG A 47 0.075 5.984 -8.616 1.00 13.54 H new ATOM 0 HB3 ARG A 47 0.419 7.386 -7.624 1.00 13.54 H new ATOM 0 HG2 ARG A 47 1.463 8.477 -9.652 1.00 22.21 H new ATOM 0 HG3 ARG A 47 0.912 7.113 -10.605 1.00 22.21 H new ATOM 0 HD2 ARG A 47 -1.426 7.513 -9.833 1.00 64.34 H new ATOM 0 HD3 ARG A 47 -0.879 8.870 -8.870 1.00 64.34 H new ATOM 0 HE ARG A 47 -0.304 9.058 -11.762 1.00 65.51 H new ATOM 0 HH11 ARG A 47 -2.359 9.985 -9.021 1.00 55.02 H new ATOM 0 HH12 ARG A 47 -3.171 11.277 -9.911 1.00 55.02 H new ATOM 0 HH21 ARG A 47 -1.396 10.709 -12.908 1.00 61.21 H new ATOM 0 HH22 ARG A 47 -2.628 11.683 -12.100 1.00 61.21 H new ATOM 739 N GLN A 48 2.476 6.270 -5.732 1.00 43.01 N ATOM 740 CA GLN A 48 2.225 5.883 -4.363 1.00 30.11 C ATOM 741 C GLN A 48 0.964 6.598 -3.914 1.00 13.45 C ATOM 742 O GLN A 48 0.932 7.842 -3.866 1.00 22.12 O ATOM 743 CB GLN A 48 3.386 6.229 -3.386 1.00 21.23 C ATOM 744 CG GLN A 48 4.709 5.439 -3.522 1.00 41.31 C ATOM 745 CD GLN A 48 5.595 5.787 -4.716 1.00 0.32 C ATOM 746 OE1 GLN A 48 5.143 6.184 -5.772 1.00 1.31 O ATOM 747 NE2 GLN A 48 6.882 5.650 -4.531 1.00 21.53 N ATOM 0 H GLN A 48 3.051 7.107 -5.832 1.00 43.01 H new ATOM 0 HA GLN A 48 2.125 4.798 -4.336 1.00 30.11 H new ATOM 0 HB2 GLN A 48 3.616 7.288 -3.502 1.00 21.23 H new ATOM 0 HB3 GLN A 48 3.019 6.092 -2.369 1.00 21.23 H new ATOM 0 HG2 GLN A 48 5.290 5.589 -2.612 1.00 41.31 H new ATOM 0 HG3 GLN A 48 4.468 4.377 -3.575 1.00 41.31 H new ATOM 0 HE21 GLN A 48 7.236 5.315 -3.635 1.00 21.53 H new ATOM 0 HE22 GLN A 48 7.532 5.878 -5.283 1.00 21.53 H new ATOM 756 N LEU A 49 -0.060 5.848 -3.605 1.00 31.12 N ATOM 757 CA LEU A 49 -1.349 6.426 -3.265 1.00 32.24 C ATOM 758 C LEU A 49 -1.903 5.654 -2.082 1.00 25.31 C ATOM 759 O LEU A 49 -1.716 4.458 -2.010 1.00 63.12 O ATOM 760 CB LEU A 49 -2.271 6.275 -4.501 1.00 54.52 C ATOM 761 CG LEU A 49 -3.557 7.141 -4.581 1.00 41.40 C ATOM 762 CD1 LEU A 49 -4.574 6.841 -3.505 1.00 31.34 C ATOM 763 CD2 LEU A 49 -3.210 8.613 -4.606 1.00 22.31 C ATOM 0 H LEU A 49 -0.034 4.829 -3.579 1.00 31.12 H new ATOM 0 HA LEU A 49 -1.272 7.481 -3.000 1.00 32.24 H new ATOM 0 HB2 LEU A 49 -1.673 6.488 -5.387 1.00 54.52 H new ATOM 0 HB3 LEU A 49 -2.572 5.229 -4.563 1.00 54.52 H new ATOM 0 HG LEU A 49 -4.040 6.869 -5.519 1.00 41.40 H new ATOM 0 HD11 LEU A 49 -5.441 7.489 -3.633 1.00 31.34 H new ATOM 0 HD12 LEU A 49 -4.886 5.799 -3.579 1.00 31.34 H new ATOM 0 HD13 LEU A 49 -4.130 7.018 -2.525 1.00 31.34 H new ATOM 0 HD21 LEU A 49 -4.126 9.202 -4.662 1.00 22.31 H new ATOM 0 HD22 LEU A 49 -2.666 8.874 -3.698 1.00 22.31 H new ATOM 0 HD23 LEU A 49 -2.588 8.825 -5.476 1.00 22.31 H new ATOM 775 N CYS A 50 -2.586 6.310 -1.168 1.00 72.33 N ATOM 776 CA CYS A 50 -3.065 5.588 0.001 1.00 43.34 C ATOM 777 C CYS A 50 -4.473 5.073 -0.098 1.00 13.34 C ATOM 778 O CYS A 50 -5.362 5.719 -0.663 1.00 4.22 O ATOM 779 CB CYS A 50 -2.870 6.356 1.275 1.00 33.54 C ATOM 780 SG CYS A 50 -1.172 6.310 1.932 1.00 33.52 S ATOM 0 H CYS A 50 -2.818 7.303 -1.202 1.00 72.33 H new ATOM 0 HA CYS A 50 -2.429 4.703 0.028 1.00 43.34 H new ATOM 0 HB2 CYS A 50 -3.152 7.395 1.105 1.00 33.54 H new ATOM 0 HB3 CYS A 50 -3.549 5.961 2.030 1.00 33.54 H new ATOM 785 N ALA A 51 -4.669 3.905 0.465 1.00 12.14 N ATOM 786 CA ALA A 51 -5.956 3.277 0.534 1.00 14.42 C ATOM 787 C ALA A 51 -6.269 2.933 1.992 1.00 62.01 C ATOM 788 O ALA A 51 -5.347 2.918 2.821 1.00 14.31 O ATOM 789 CB ALA A 51 -5.986 2.058 -0.364 1.00 35.32 C ATOM 0 H ALA A 51 -3.922 3.359 0.894 1.00 12.14 H new ATOM 0 HA ALA A 51 -6.729 3.957 0.176 1.00 14.42 H new ATOM 0 HB1 ALA A 51 -6.967 1.587 -0.305 1.00 35.32 H new ATOM 0 HB2 ALA A 51 -5.789 2.359 -1.393 1.00 35.32 H new ATOM 0 HB3 ALA A 51 -5.224 1.349 -0.041 1.00 35.32 H new ATOM 795 N PRO A 52 -7.554 2.656 2.340 1.00 63.32 N ATOM 796 CA PRO A 52 -7.953 2.424 3.735 1.00 20.21 C ATOM 797 C PRO A 52 -7.429 1.077 4.299 1.00 30.21 C ATOM 798 O PRO A 52 -7.900 0.011 3.919 1.00 41.24 O ATOM 799 CB PRO A 52 -9.478 2.457 3.675 1.00 24.12 C ATOM 800 CG PRO A 52 -9.826 2.059 2.286 1.00 50.25 C ATOM 801 CD PRO A 52 -8.708 2.509 1.408 1.00 12.43 C ATOM 0 HA PRO A 52 -7.532 3.168 4.411 1.00 20.21 H new ATOM 0 HB2 PRO A 52 -9.915 1.772 4.401 1.00 24.12 H new ATOM 0 HB3 PRO A 52 -9.859 3.452 3.906 1.00 24.12 H new ATOM 0 HG2 PRO A 52 -9.960 0.979 2.217 1.00 50.25 H new ATOM 0 HG3 PRO A 52 -10.766 2.517 1.978 1.00 50.25 H new ATOM 0 HD2 PRO A 52 -8.498 1.781 0.624 1.00 12.43 H new ATOM 0 HD3 PRO A 52 -8.944 3.451 0.913 1.00 12.43 H new ATOM 809 N PRO A 53 -6.467 1.127 5.243 1.00 72.12 N ATOM 810 CA PRO A 53 -5.758 -0.071 5.740 1.00 15.21 C ATOM 811 C PRO A 53 -6.611 -1.006 6.610 1.00 23.31 C ATOM 812 O PRO A 53 -6.183 -2.117 6.941 1.00 11.25 O ATOM 813 CB PRO A 53 -4.611 0.521 6.561 1.00 4.32 C ATOM 814 CG PRO A 53 -5.129 1.837 7.027 1.00 11.31 C ATOM 815 CD PRO A 53 -5.997 2.358 5.916 1.00 32.52 C ATOM 0 HA PRO A 53 -5.450 -0.708 4.911 1.00 15.21 H new ATOM 0 HB2 PRO A 53 -4.350 -0.123 7.401 1.00 4.32 H new ATOM 0 HB3 PRO A 53 -3.711 0.639 5.958 1.00 4.32 H new ATOM 0 HG2 PRO A 53 -5.700 1.727 7.949 1.00 11.31 H new ATOM 0 HG3 PRO A 53 -4.311 2.526 7.239 1.00 11.31 H new ATOM 0 HD2 PRO A 53 -6.829 2.949 6.299 1.00 32.52 H new ATOM 0 HD3 PRO A 53 -5.437 2.999 5.235 1.00 32.52 H new ATOM 823 N ASP A 54 -7.786 -0.571 6.988 1.00 12.10 N ATOM 824 CA ASP A 54 -8.658 -1.396 7.814 1.00 32.35 C ATOM 825 C ASP A 54 -9.743 -2.055 6.983 1.00 34.33 C ATOM 826 O ASP A 54 -10.310 -3.085 7.372 1.00 51.24 O ATOM 827 CB ASP A 54 -9.253 -0.586 8.981 1.00 14.11 C ATOM 828 CG ASP A 54 -10.250 -1.370 9.806 1.00 51.30 C ATOM 829 OD1 ASP A 54 -9.859 -2.358 10.457 1.00 23.42 O ATOM 830 OD2 ASP A 54 -11.452 -1.005 9.803 1.00 24.41 O ATOM 0 H ASP A 54 -8.167 0.343 6.744 1.00 12.10 H new ATOM 0 HA ASP A 54 -8.050 -2.191 8.245 1.00 32.35 H new ATOM 0 HB2 ASP A 54 -8.444 -0.246 9.628 1.00 14.11 H new ATOM 0 HB3 ASP A 54 -9.740 0.305 8.585 1.00 14.11 H new ATOM 835 N GLN A 55 -10.003 -1.494 5.832 1.00 2.44 N ATOM 836 CA GLN A 55 -11.026 -2.013 4.951 1.00 12.25 C ATOM 837 C GLN A 55 -10.654 -3.353 4.343 1.00 33.45 C ATOM 838 O GLN A 55 -9.551 -3.522 3.812 1.00 51.25 O ATOM 839 CB GLN A 55 -11.377 -1.015 3.873 1.00 55.32 C ATOM 840 CG GLN A 55 -12.108 0.194 4.395 1.00 4.51 C ATOM 841 CD GLN A 55 -13.445 -0.165 4.992 1.00 64.10 C ATOM 842 OE1 GLN A 55 -13.554 -0.438 6.186 1.00 53.42 O ATOM 843 NE2 GLN A 55 -14.460 -0.183 4.176 1.00 1.02 N ATOM 0 H GLN A 55 -9.518 -0.670 5.477 1.00 2.44 H new ATOM 0 HA GLN A 55 -11.908 -2.180 5.570 1.00 12.25 H new ATOM 0 HB2 GLN A 55 -10.463 -0.691 3.376 1.00 55.32 H new ATOM 0 HB3 GLN A 55 -11.993 -1.506 3.120 1.00 55.32 H new ATOM 0 HG2 GLN A 55 -11.496 0.689 5.149 1.00 4.51 H new ATOM 0 HG3 GLN A 55 -12.254 0.907 3.584 1.00 4.51 H new ATOM 0 HE21 GLN A 55 -14.327 0.050 3.192 1.00 1.02 H new ATOM 0 HE22 GLN A 55 -15.387 -0.430 4.521 1.00 1.02 H new ATOM 852 N PRO A 56 -11.583 -4.330 4.435 1.00 0.54 N ATOM 853 CA PRO A 56 -11.417 -5.681 3.878 1.00 31.51 C ATOM 854 C PRO A 56 -10.949 -5.707 2.423 1.00 22.34 C ATOM 855 O PRO A 56 -10.164 -6.571 2.038 1.00 52.21 O ATOM 856 CB PRO A 56 -12.816 -6.271 3.972 1.00 74.23 C ATOM 857 CG PRO A 56 -13.417 -5.604 5.151 1.00 50.14 C ATOM 858 CD PRO A 56 -12.881 -4.202 5.145 1.00 41.33 C ATOM 0 HA PRO A 56 -10.645 -6.227 4.421 1.00 31.51 H new ATOM 0 HB2 PRO A 56 -13.392 -6.075 3.068 1.00 74.23 H new ATOM 0 HB3 PRO A 56 -12.784 -7.353 4.101 1.00 74.23 H new ATOM 0 HG2 PRO A 56 -14.505 -5.607 5.089 1.00 50.14 H new ATOM 0 HG3 PRO A 56 -13.149 -6.121 6.072 1.00 50.14 H new ATOM 0 HD2 PRO A 56 -13.554 -3.517 4.630 1.00 41.33 H new ATOM 0 HD3 PRO A 56 -12.749 -3.818 6.157 1.00 41.33 H new ATOM 866 N TRP A 57 -11.410 -4.757 1.604 1.00 32.12 N ATOM 867 CA TRP A 57 -11.015 -4.774 0.200 1.00 52.12 C ATOM 868 C TRP A 57 -9.500 -4.539 0.079 1.00 42.31 C ATOM 869 O TRP A 57 -8.861 -5.017 -0.861 1.00 23.32 O ATOM 870 CB TRP A 57 -11.813 -3.755 -0.677 1.00 24.34 C ATOM 871 CG TRP A 57 -11.367 -2.311 -0.595 1.00 25.24 C ATOM 872 CD1 TRP A 57 -11.795 -1.340 0.268 1.00 54.33 C ATOM 873 CD2 TRP A 57 -10.400 -1.685 -1.447 1.00 2.32 C ATOM 874 NE1 TRP A 57 -11.139 -0.165 0.008 1.00 13.31 N ATOM 875 CE2 TRP A 57 -10.276 -0.355 -1.036 1.00 52.22 C ATOM 876 CE3 TRP A 57 -9.615 -2.132 -2.516 1.00 72.22 C ATOM 877 CZ2 TRP A 57 -9.402 0.530 -1.651 1.00 33.32 C ATOM 878 CZ3 TRP A 57 -8.754 -1.242 -3.117 1.00 62.15 C ATOM 879 CH2 TRP A 57 -8.654 0.069 -2.678 1.00 72.45 C ATOM 0 H TRP A 57 -12.032 -3.996 1.877 1.00 32.12 H new ATOM 0 HA TRP A 57 -11.262 -5.761 -0.191 1.00 52.12 H new ATOM 0 HB2 TRP A 57 -11.750 -4.075 -1.717 1.00 24.34 H new ATOM 0 HB3 TRP A 57 -12.864 -3.806 -0.391 1.00 24.34 H new ATOM 0 HD1 TRP A 57 -12.539 -1.478 1.039 1.00 54.33 H new ATOM 0 HE1 TRP A 57 -11.273 0.711 0.513 1.00 13.31 H new ATOM 0 HE3 TRP A 57 -9.683 -3.153 -2.862 1.00 72.22 H new ATOM 0 HZ2 TRP A 57 -9.322 1.555 -1.320 1.00 33.32 H new ATOM 0 HZ3 TRP A 57 -8.145 -1.571 -3.946 1.00 62.15 H new ATOM 0 HH2 TRP A 57 -7.962 0.738 -3.168 1.00 72.45 H new ATOM 890 N VAL A 58 -8.945 -3.829 1.064 1.00 51.33 N ATOM 891 CA VAL A 58 -7.531 -3.520 1.111 1.00 11.32 C ATOM 892 C VAL A 58 -6.735 -4.636 1.772 1.00 70.25 C ATOM 893 O VAL A 58 -5.743 -5.089 1.218 1.00 32.51 O ATOM 894 CB VAL A 58 -7.241 -2.158 1.822 1.00 3.13 C ATOM 895 CG1 VAL A 58 -5.756 -1.951 2.039 1.00 13.23 C ATOM 896 CG2 VAL A 58 -7.768 -1.013 0.993 1.00 14.33 C ATOM 0 H VAL A 58 -9.475 -3.455 1.851 1.00 51.33 H new ATOM 0 HA VAL A 58 -7.207 -3.429 0.074 1.00 11.32 H new ATOM 0 HB VAL A 58 -7.742 -2.186 2.790 1.00 3.13 H new ATOM 0 HG11 VAL A 58 -5.591 -0.995 2.535 1.00 13.23 H new ATOM 0 HG12 VAL A 58 -5.364 -2.755 2.661 1.00 13.23 H new ATOM 0 HG13 VAL A 58 -5.244 -1.954 1.077 1.00 13.23 H new ATOM 0 HG21 VAL A 58 -7.559 -0.071 1.500 1.00 14.33 H new ATOM 0 HG22 VAL A 58 -7.282 -1.016 0.018 1.00 14.33 H new ATOM 0 HG23 VAL A 58 -8.844 -1.124 0.862 1.00 14.33 H new ATOM 906 N GLU A 59 -7.166 -5.106 2.928 1.00 23.40 N ATOM 907 CA GLU A 59 -6.384 -6.120 3.616 1.00 32.33 C ATOM 908 C GLU A 59 -6.228 -7.430 2.832 1.00 44.51 C ATOM 909 O GLU A 59 -5.205 -8.102 2.937 1.00 14.33 O ATOM 910 CB GLU A 59 -6.721 -6.266 5.123 1.00 63.43 C ATOM 911 CG GLU A 59 -8.167 -6.593 5.514 1.00 33.43 C ATOM 912 CD GLU A 59 -8.605 -8.003 5.186 1.00 34.12 C ATOM 913 OE1 GLU A 59 -8.059 -8.963 5.788 1.00 20.53 O ATOM 914 OE2 GLU A 59 -9.534 -8.170 4.390 1.00 73.44 O ATOM 0 H GLU A 59 -8.023 -4.816 3.399 1.00 23.40 H new ATOM 0 HA GLU A 59 -5.366 -5.730 3.636 1.00 32.33 H new ATOM 0 HB2 GLU A 59 -6.081 -7.047 5.533 1.00 63.43 H new ATOM 0 HB3 GLU A 59 -6.445 -5.335 5.618 1.00 63.43 H new ATOM 0 HG2 GLU A 59 -8.286 -6.430 6.585 1.00 33.43 H new ATOM 0 HG3 GLU A 59 -8.833 -5.893 5.009 1.00 33.43 H new ATOM 921 N ARG A 60 -7.215 -7.749 2.003 1.00 60.11 N ATOM 922 CA ARG A 60 -7.133 -8.922 1.131 1.00 32.32 C ATOM 923 C ARG A 60 -6.071 -8.728 0.031 1.00 23.31 C ATOM 924 O ARG A 60 -5.283 -9.629 -0.248 1.00 34.23 O ATOM 925 CB ARG A 60 -8.492 -9.236 0.509 1.00 33.15 C ATOM 926 CG ARG A 60 -9.567 -9.582 1.522 1.00 72.54 C ATOM 927 CD ARG A 60 -9.239 -10.851 2.288 1.00 74.40 C ATOM 928 NE ARG A 60 -10.210 -11.108 3.355 1.00 45.30 N ATOM 929 CZ ARG A 60 -10.524 -12.316 3.841 1.00 4.44 C ATOM 930 NH1 ARG A 60 -10.001 -13.411 3.310 1.00 44.21 N ATOM 931 NH2 ARG A 60 -11.370 -12.424 4.855 1.00 53.34 N ATOM 0 H ARG A 60 -8.080 -7.216 1.914 1.00 60.11 H new ATOM 0 HA ARG A 60 -6.832 -9.769 1.748 1.00 32.32 H new ATOM 0 HB2 ARG A 60 -8.820 -8.376 -0.075 1.00 33.15 H new ATOM 0 HB3 ARG A 60 -8.379 -10.069 -0.185 1.00 33.15 H new ATOM 0 HG2 ARG A 60 -9.684 -8.755 2.223 1.00 72.54 H new ATOM 0 HG3 ARG A 60 -10.522 -9.704 1.010 1.00 72.54 H new ATOM 0 HD2 ARG A 60 -9.222 -11.697 1.600 1.00 74.40 H new ATOM 0 HD3 ARG A 60 -8.240 -10.769 2.717 1.00 74.40 H new ATOM 0 HE ARG A 60 -10.685 -10.302 3.760 1.00 45.30 H new ATOM 0 HH11 ARG A 60 -9.354 -13.338 2.525 1.00 44.21 H new ATOM 0 HH12 ARG A 60 -10.245 -14.327 3.686 1.00 44.21 H new ATOM 0 HH21 ARG A 60 -11.783 -11.587 5.266 1.00 53.34 H new ATOM 0 HH22 ARG A 60 -11.609 -13.344 5.224 1.00 53.34 H new ATOM 945 N ILE A 61 -6.035 -7.545 -0.574 1.00 30.54 N ATOM 946 CA ILE A 61 -5.046 -7.263 -1.623 1.00 61.35 C ATOM 947 C ILE A 61 -3.643 -7.115 -1.047 1.00 75.02 C ATOM 948 O ILE A 61 -2.657 -7.448 -1.703 1.00 75.04 O ATOM 949 CB ILE A 61 -5.430 -6.066 -2.536 1.00 54.42 C ATOM 950 CG1 ILE A 61 -5.841 -4.861 -1.695 1.00 72.24 C ATOM 951 CG2 ILE A 61 -6.521 -6.468 -3.534 1.00 70.21 C ATOM 952 CD1 ILE A 61 -6.244 -3.639 -2.472 1.00 15.41 C ATOM 0 H ILE A 61 -6.667 -6.772 -0.364 1.00 30.54 H new ATOM 0 HA ILE A 61 -5.046 -8.136 -2.275 1.00 61.35 H new ATOM 0 HB ILE A 61 -4.555 -5.776 -3.117 1.00 54.42 H new ATOM 0 HG12 ILE A 61 -6.673 -5.154 -1.054 1.00 72.24 H new ATOM 0 HG13 ILE A 61 -5.011 -4.597 -1.040 1.00 72.24 H new ATOM 0 HG21 ILE A 61 -6.773 -5.613 -4.162 1.00 70.21 H new ATOM 0 HG22 ILE A 61 -6.159 -7.284 -4.160 1.00 70.21 H new ATOM 0 HG23 ILE A 61 -7.409 -6.793 -2.991 1.00 70.21 H new ATOM 0 HD11 ILE A 61 -6.517 -2.842 -1.781 1.00 15.41 H new ATOM 0 HD12 ILE A 61 -5.410 -3.311 -3.093 1.00 15.41 H new ATOM 0 HD13 ILE A 61 -7.097 -3.877 -3.107 1.00 15.41 H new ATOM 964 N ILE A 62 -3.565 -6.633 0.187 1.00 34.02 N ATOM 965 CA ILE A 62 -2.301 -6.575 0.918 1.00 21.24 C ATOM 966 C ILE A 62 -1.680 -7.979 1.004 1.00 11.53 C ATOM 967 O ILE A 62 -0.509 -8.154 0.706 1.00 74.42 O ATOM 968 CB ILE A 62 -2.475 -5.987 2.360 1.00 73.34 C ATOM 969 CG1 ILE A 62 -2.926 -4.522 2.302 1.00 41.32 C ATOM 970 CG2 ILE A 62 -1.190 -6.121 3.177 1.00 72.50 C ATOM 971 CD1 ILE A 62 -3.112 -3.877 3.665 1.00 55.13 C ATOM 0 H ILE A 62 -4.366 -6.274 0.707 1.00 34.02 H new ATOM 0 HA ILE A 62 -1.639 -5.907 0.367 1.00 21.24 H new ATOM 0 HB ILE A 62 -3.251 -6.567 2.860 1.00 73.34 H new ATOM 0 HG12 ILE A 62 -2.191 -3.949 1.738 1.00 41.32 H new ATOM 0 HG13 ILE A 62 -3.866 -4.464 1.753 1.00 41.32 H new ATOM 0 HG21 ILE A 62 -1.346 -5.703 4.172 1.00 72.50 H new ATOM 0 HG22 ILE A 62 -0.922 -7.174 3.264 1.00 72.50 H new ATOM 0 HG23 ILE A 62 -0.384 -5.581 2.679 1.00 72.50 H new ATOM 0 HD11 ILE A 62 -3.431 -2.843 3.538 1.00 55.13 H new ATOM 0 HD12 ILE A 62 -3.870 -4.424 4.226 1.00 55.13 H new ATOM 0 HD13 ILE A 62 -2.169 -3.901 4.211 1.00 55.13 H new ATOM 983 N GLN A 63 -2.502 -8.971 1.368 1.00 64.11 N ATOM 984 CA GLN A 63 -2.065 -10.380 1.489 1.00 63.44 C ATOM 985 C GLN A 63 -1.475 -10.844 0.169 1.00 61.44 C ATOM 986 O GLN A 63 -0.438 -11.514 0.143 1.00 60.33 O ATOM 987 CB GLN A 63 -3.264 -11.293 1.826 1.00 72.35 C ATOM 988 CG GLN A 63 -4.080 -10.927 3.075 1.00 74.24 C ATOM 989 CD GLN A 63 -3.446 -11.253 4.431 1.00 52.31 C ATOM 990 OE1 GLN A 63 -2.153 -11.256 4.532 1.00 43.24 O flip ATOM 991 NE2 GLN A 63 -4.160 -11.509 5.397 1.00 54.23 N flip ATOM 0 H GLN A 63 -3.488 -8.827 1.588 1.00 64.11 H new ATOM 0 HA GLN A 63 -1.323 -10.440 2.285 1.00 63.44 H new ATOM 0 HB2 GLN A 63 -3.938 -11.300 0.969 1.00 72.35 H new ATOM 0 HB3 GLN A 63 -2.893 -12.311 1.948 1.00 72.35 H new ATOM 0 HG2 GLN A 63 -4.287 -9.857 3.045 1.00 74.24 H new ATOM 0 HG3 GLN A 63 -5.040 -11.439 3.016 1.00 74.24 H new ATOM 0 HE21 GLN A 63 -5.175 -11.501 5.297 1.00 54.23 H new ATOM 0 HE22 GLN A 63 -3.738 -11.729 6.299 1.00 54.23 H new ATOM 1000 N ARG A 64 -2.129 -10.462 -0.914 1.00 44.13 N ATOM 1001 CA ARG A 64 -1.724 -10.831 -2.246 1.00 71.22 C ATOM 1002 C ARG A 64 -0.344 -10.277 -2.584 1.00 65.13 C ATOM 1003 O ARG A 64 0.462 -10.949 -3.205 1.00 31.12 O ATOM 1004 CB ARG A 64 -2.755 -10.362 -3.249 1.00 40.42 C ATOM 1005 CG ARG A 64 -4.128 -10.955 -3.008 1.00 42.11 C ATOM 1006 CD ARG A 64 -5.116 -10.440 -4.006 1.00 40.32 C ATOM 1007 NE ARG A 64 -6.494 -10.884 -3.701 1.00 51.34 N ATOM 1008 CZ ARG A 64 -7.579 -10.612 -4.446 1.00 32.43 C ATOM 1009 NH1 ARG A 64 -7.469 -9.910 -5.553 1.00 43.14 N ATOM 1010 NH2 ARG A 64 -8.774 -11.052 -4.067 1.00 10.22 N ATOM 0 H ARG A 64 -2.966 -9.880 -0.885 1.00 44.13 H new ATOM 0 HA ARG A 64 -1.656 -11.918 -2.293 1.00 71.22 H new ATOM 0 HB2 ARG A 64 -2.823 -9.275 -3.210 1.00 40.42 H new ATOM 0 HB3 ARG A 64 -2.423 -10.625 -4.253 1.00 40.42 H new ATOM 0 HG2 ARG A 64 -4.075 -12.042 -3.071 1.00 42.11 H new ATOM 0 HG3 ARG A 64 -4.462 -10.710 -2.000 1.00 42.11 H new ATOM 0 HD2 ARG A 64 -5.081 -9.351 -4.022 1.00 40.32 H new ATOM 0 HD3 ARG A 64 -4.837 -10.782 -5.002 1.00 40.32 H new ATOM 0 HE ARG A 64 -6.632 -11.441 -2.858 1.00 51.34 H new ATOM 0 HH11 ARG A 64 -6.556 -9.568 -5.851 1.00 43.14 H new ATOM 0 HH12 ARG A 64 -8.297 -9.708 -6.113 1.00 43.14 H new ATOM 0 HH21 ARG A 64 -8.869 -11.597 -3.210 1.00 10.22 H new ATOM 0 HH22 ARG A 64 -9.597 -10.845 -4.633 1.00 10.22 H new ATOM 1024 N LEU A 65 -0.069 -9.060 -2.150 1.00 11.42 N ATOM 1025 CA LEU A 65 1.222 -8.448 -2.399 1.00 53.34 C ATOM 1026 C LEU A 65 2.274 -8.925 -1.401 1.00 13.34 C ATOM 1027 O LEU A 65 3.468 -8.933 -1.712 1.00 63.21 O ATOM 1028 CB LEU A 65 1.128 -6.934 -2.347 1.00 64.23 C ATOM 1029 CG LEU A 65 0.190 -6.261 -3.340 1.00 54.13 C ATOM 1030 CD1 LEU A 65 0.245 -4.767 -3.144 1.00 30.41 C ATOM 1031 CD2 LEU A 65 0.556 -6.629 -4.769 1.00 3.32 C ATOM 0 H LEU A 65 -0.721 -8.478 -1.625 1.00 11.42 H new ATOM 0 HA LEU A 65 1.528 -8.754 -3.399 1.00 53.34 H new ATOM 0 HB2 LEU A 65 0.817 -6.649 -1.342 1.00 64.23 H new ATOM 0 HB3 LEU A 65 2.128 -6.528 -2.498 1.00 64.23 H new ATOM 0 HG LEU A 65 -0.827 -6.610 -3.160 1.00 54.13 H new ATOM 0 HD11 LEU A 65 -0.425 -4.282 -3.853 1.00 30.41 H new ATOM 0 HD12 LEU A 65 -0.063 -4.522 -2.128 1.00 30.41 H new ATOM 0 HD13 LEU A 65 1.264 -4.416 -3.309 1.00 30.41 H new ATOM 0 HD21 LEU A 65 -0.129 -6.136 -5.459 1.00 3.32 H new ATOM 0 HD22 LEU A 65 1.576 -6.307 -4.978 1.00 3.32 H new ATOM 0 HD23 LEU A 65 0.484 -7.709 -4.896 1.00 3.32 H new ATOM 1043 N GLN A 66 1.840 -9.340 -0.207 1.00 43.04 N ATOM 1044 CA GLN A 66 2.776 -9.794 0.837 1.00 53.02 C ATOM 1045 C GLN A 66 3.646 -10.954 0.407 1.00 15.52 C ATOM 1046 O GLN A 66 4.706 -11.175 0.983 1.00 11.03 O ATOM 1047 CB GLN A 66 2.095 -10.091 2.153 1.00 44.45 C ATOM 1048 CG GLN A 66 1.549 -8.864 2.828 1.00 11.52 C ATOM 1049 CD GLN A 66 0.899 -9.167 4.143 1.00 73.01 C ATOM 1050 OE1 GLN A 66 0.370 -10.244 4.340 1.00 23.41 O ATOM 1051 NE2 GLN A 66 0.920 -8.218 5.040 1.00 42.32 N ATOM 0 H GLN A 66 0.857 -9.373 0.063 1.00 43.04 H new ATOM 0 HA GLN A 66 3.439 -8.943 0.995 1.00 53.02 H new ATOM 0 HB2 GLN A 66 1.282 -10.796 1.983 1.00 44.45 H new ATOM 0 HB3 GLN A 66 2.805 -10.579 2.820 1.00 44.45 H new ATOM 0 HG2 GLN A 66 2.358 -8.150 2.983 1.00 11.52 H new ATOM 0 HG3 GLN A 66 0.823 -8.386 2.171 1.00 11.52 H new ATOM 0 HE21 GLN A 66 1.375 -7.329 4.832 1.00 42.32 H new ATOM 0 HE22 GLN A 66 0.481 -8.365 5.949 1.00 42.32 H new ATOM 1060 N ARG A 67 3.218 -11.670 -0.607 1.00 32.11 N ATOM 1061 CA ARG A 67 4.021 -12.773 -1.148 1.00 51.13 C ATOM 1062 C ARG A 67 5.419 -12.278 -1.614 1.00 54.04 C ATOM 1063 O ARG A 67 6.416 -12.967 -1.431 1.00 61.32 O ATOM 1064 CB ARG A 67 3.283 -13.518 -2.275 1.00 23.34 C ATOM 1065 CG ARG A 67 2.986 -12.679 -3.500 1.00 43.23 C ATOM 1066 CD ARG A 67 2.186 -13.456 -4.524 1.00 75.31 C ATOM 1067 NE ARG A 67 2.888 -14.645 -5.013 1.00 64.23 N ATOM 1068 CZ ARG A 67 2.383 -15.524 -5.891 1.00 2.42 C ATOM 1069 NH1 ARG A 67 1.146 -15.373 -6.364 1.00 33.41 N ATOM 1070 NH2 ARG A 67 3.121 -16.559 -6.283 1.00 4.00 N ATOM 0 H ARG A 67 2.327 -11.520 -1.080 1.00 32.11 H new ATOM 0 HA ARG A 67 4.176 -13.487 -0.339 1.00 51.13 H new ATOM 0 HB2 ARG A 67 3.882 -14.377 -2.577 1.00 23.34 H new ATOM 0 HB3 ARG A 67 2.344 -13.906 -1.881 1.00 23.34 H new ATOM 0 HG2 ARG A 67 2.433 -11.787 -3.206 1.00 43.23 H new ATOM 0 HG3 ARG A 67 3.921 -12.342 -3.947 1.00 43.23 H new ATOM 0 HD2 ARG A 67 1.236 -13.757 -4.083 1.00 75.31 H new ATOM 0 HD3 ARG A 67 1.954 -12.805 -5.367 1.00 75.31 H new ATOM 0 HE ARG A 67 3.829 -14.817 -4.660 1.00 64.23 H new ATOM 0 HH11 ARG A 67 0.576 -14.584 -6.058 1.00 33.41 H new ATOM 0 HH12 ARG A 67 0.770 -16.046 -7.032 1.00 33.41 H new ATOM 0 HH21 ARG A 67 4.065 -16.680 -5.916 1.00 4.00 H new ATOM 0 HH22 ARG A 67 2.743 -17.231 -6.951 1.00 4.00 H new