USER MOD reduce.3.24.130724 H: found=0, std=0, add=420, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 421 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 57 THR OG1 : rot -85:sc= 0.246 USER MOD Set 1.2: A 59 THR OG1 : rot 180:sc= 0.24 USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ -163:sc= -0.0125 (180deg=-0.155) USER MOD Single : A 16 ASN : amide:sc= -0.124 K(o=-0.12,f=-2.1!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= -0.215 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -120:sc= -0.154 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 LYS NZ :NH3+ 163:sc= -0.258 (180deg=-0.809) USER MOD Single : A 40 GLN : amide:sc= -0.0401 X(o=-0.04,f=0) USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 ASN : amide:sc= -0.177 X(o=-0.18,f=-0.0058) USER MOD Single : A 45 ASN : amide:sc= -2.79! C(o=-2.8!,f=-4.7!) USER MOD Single : A 52 THR OG1 : rot -57:sc= -0.429 USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 THR OG1 : rot 180:sc= -0.296 USER MOD Single : A 63 THR OG1 : rot 180:sc= -0.0651 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 9 -9.085 -19.787 1.418 1.00 25.22 N ATOM 2 CA MET A 9 -10.081 -20.195 2.402 1.00 55.22 C ATOM 3 C MET A 9 -10.547 -19.004 3.232 1.00 2.22 C ATOM 4 O MET A 9 -9.818 -18.023 3.394 1.00 44.42 O ATOM 5 CB MET A 9 -9.507 -21.277 3.319 1.00 70.33 C ATOM 6 CG MET A 9 -9.702 -22.689 2.790 1.00 65.01 C ATOM 7 SD MET A 9 -9.740 -23.924 4.103 1.00 62.51 S ATOM 8 CE MET A 9 -8.003 -24.343 4.224 1.00 44.12 C ATOM 0 HA MET A 9 -10.940 -20.599 1.867 1.00 55.22 H new ATOM 0 HB2 MET A 9 -8.442 -21.095 3.460 1.00 70.33 H new ATOM 0 HB3 MET A 9 -9.976 -21.197 4.300 1.00 70.33 H new ATOM 0 HG2 MET A 9 -10.633 -22.736 2.226 1.00 65.01 H new ATOM 0 HG3 MET A 9 -8.896 -22.927 2.096 1.00 65.01 H new ATOM 0 HE1 MET A 9 -7.864 -25.099 4.997 1.00 44.12 H new ATOM 0 HE2 MET A 9 -7.656 -24.734 3.268 1.00 44.12 H new ATOM 0 HE3 MET A 9 -7.431 -23.452 4.481 1.00 44.12 H new ATOM 18 N THR A 10 -11.766 -19.092 3.756 1.00 45.20 N ATOM 19 CA THR A 10 -12.328 -18.020 4.568 1.00 61.31 C ATOM 20 C THR A 10 -12.095 -18.275 6.052 1.00 34.02 C ATOM 21 O THR A 10 -12.278 -19.391 6.538 1.00 71.22 O ATOM 22 CB THR A 10 -13.840 -17.861 4.317 1.00 42.22 C ATOM 23 OG1 THR A 10 -14.095 -17.754 2.911 1.00 75.33 O ATOM 24 CG2 THR A 10 -14.380 -16.631 5.030 1.00 3.24 C ATOM 0 H THR A 10 -12.383 -19.895 3.632 1.00 45.20 H new ATOM 0 HA THR A 10 -11.819 -17.101 4.276 1.00 61.31 H new ATOM 0 HB THR A 10 -14.346 -18.742 4.712 1.00 42.22 H new ATOM 0 HG1 THR A 10 -15.058 -17.655 2.760 1.00 75.33 H new ATOM 0 HG21 THR A 10 -15.449 -16.539 4.838 1.00 3.24 H new ATOM 0 HG22 THR A 10 -14.211 -16.728 6.102 1.00 3.24 H new ATOM 0 HG23 THR A 10 -13.868 -15.742 4.661 1.00 3.24 H new ATOM 32 N PHE A 11 -11.692 -17.232 6.769 1.00 45.22 N ATOM 33 CA PHE A 11 -11.433 -17.343 8.201 1.00 71.20 C ATOM 34 C PHE A 11 -12.222 -16.294 8.978 1.00 71.13 C ATOM 35 O PHE A 11 -12.829 -15.396 8.394 1.00 43.45 O ATOM 36 CB PHE A 11 -9.937 -17.186 8.484 1.00 21.33 C ATOM 37 CG PHE A 11 -9.189 -18.488 8.492 1.00 74.31 C ATOM 38 CD1 PHE A 11 -9.383 -19.407 9.511 1.00 70.32 C ATOM 39 CD2 PHE A 11 -8.290 -18.792 7.483 1.00 43.32 C ATOM 40 CE1 PHE A 11 -8.696 -20.607 9.522 1.00 3.44 C ATOM 41 CE2 PHE A 11 -7.601 -19.990 7.488 1.00 63.33 C ATOM 42 CZ PHE A 11 -7.804 -20.898 8.509 1.00 4.11 C ATOM 0 H PHE A 11 -11.537 -16.301 6.383 1.00 45.22 H new ATOM 0 HA PHE A 11 -11.755 -18.331 8.528 1.00 71.20 H new ATOM 0 HB2 PHE A 11 -9.500 -16.530 7.732 1.00 21.33 H new ATOM 0 HB3 PHE A 11 -9.807 -16.696 9.449 1.00 21.33 H new ATOM 0 HD1 PHE A 11 -10.079 -19.183 10.306 1.00 70.32 H new ATOM 0 HD2 PHE A 11 -8.126 -18.085 6.683 1.00 43.32 H new ATOM 0 HE1 PHE A 11 -8.857 -21.315 10.321 1.00 3.44 H new ATOM 0 HE2 PHE A 11 -6.904 -20.216 6.694 1.00 63.33 H new ATOM 0 HZ PHE A 11 -7.266 -21.834 8.515 1.00 4.11 H new ATOM 52 N LYS A 12 -12.211 -16.415 10.301 1.00 2.21 N ATOM 53 CA LYS A 12 -12.925 -15.479 11.163 1.00 21.43 C ATOM 54 C LYS A 12 -12.103 -15.148 12.405 1.00 33.24 C ATOM 55 O LYS A 12 -11.773 -16.032 13.197 1.00 44.41 O ATOM 56 CB LYS A 12 -14.278 -16.062 11.573 1.00 14.14 C ATOM 57 CG LYS A 12 -15.297 -15.009 11.974 1.00 54.40 C ATOM 58 CD LYS A 12 -16.311 -15.562 12.960 1.00 33.22 C ATOM 59 CE LYS A 12 -17.412 -16.339 12.254 1.00 11.53 C ATOM 60 NZ LYS A 12 -18.331 -15.439 11.504 1.00 71.25 N1+ ATOM 0 H LYS A 12 -11.715 -17.153 10.801 1.00 2.21 H new ATOM 0 HA LYS A 12 -13.089 -14.559 10.602 1.00 21.43 H new ATOM 0 HB2 LYS A 12 -14.679 -16.646 10.745 1.00 14.14 H new ATOM 0 HB3 LYS A 12 -14.131 -16.749 12.406 1.00 14.14 H new ATOM 0 HG2 LYS A 12 -14.784 -14.156 12.418 1.00 54.40 H new ATOM 0 HG3 LYS A 12 -15.813 -14.644 11.086 1.00 54.40 H new ATOM 0 HD2 LYS A 12 -15.807 -16.212 13.675 1.00 33.22 H new ATOM 0 HD3 LYS A 12 -16.750 -14.743 13.529 1.00 33.22 H new ATOM 0 HE2 LYS A 12 -16.966 -17.058 11.566 1.00 11.53 H new ATOM 0 HE3 LYS A 12 -17.981 -16.910 12.987 1.00 11.53 H new ATOM 0 HZ1 LYS A 12 -19.211 -15.948 11.282 1.00 71.25 H new ATOM 0 HZ2 LYS A 12 -18.551 -14.605 12.085 1.00 71.25 H new ATOM 0 HZ3 LYS A 12 -17.875 -15.135 10.620 1.00 71.25 H new ATOM 74 N LEU A 13 -11.778 -13.872 12.570 1.00 15.12 N ATOM 75 CA LEU A 13 -10.997 -13.424 13.719 1.00 30.32 C ATOM 76 C LEU A 13 -11.839 -12.548 14.642 1.00 54.04 C ATOM 77 O LEU A 13 -12.115 -11.389 14.332 1.00 14.41 O ATOM 78 CB LEU A 13 -9.762 -12.651 13.251 1.00 23.33 C ATOM 79 CG LEU A 13 -8.582 -12.621 14.222 1.00 71.13 C ATOM 80 CD1 LEU A 13 -7.275 -12.434 13.466 1.00 2.24 C ATOM 81 CD2 LEU A 13 -8.766 -11.516 15.252 1.00 33.20 C ATOM 0 H LEU A 13 -12.042 -13.128 11.924 1.00 15.12 H new ATOM 0 HA LEU A 13 -10.678 -14.305 14.276 1.00 30.32 H new ATOM 0 HB2 LEU A 13 -9.422 -13.084 12.310 1.00 23.33 H new ATOM 0 HB3 LEU A 13 -10.059 -11.624 13.040 1.00 23.33 H new ATOM 0 HG LEU A 13 -8.543 -13.576 14.746 1.00 71.13 H new ATOM 0 HD11 LEU A 13 -6.445 -12.415 14.173 1.00 2.24 H new ATOM 0 HD12 LEU A 13 -7.138 -13.259 12.767 1.00 2.24 H new ATOM 0 HD13 LEU A 13 -7.304 -11.494 12.916 1.00 2.24 H new ATOM 0 HD21 LEU A 13 -7.916 -11.510 15.935 1.00 33.20 H new ATOM 0 HD22 LEU A 13 -8.831 -10.553 14.745 1.00 33.20 H new ATOM 0 HD23 LEU A 13 -9.683 -11.692 15.815 1.00 33.20 H new ATOM 93 N ILE A 14 -12.240 -13.109 15.777 1.00 42.13 N ATOM 94 CA ILE A 14 -13.046 -12.379 16.746 1.00 22.53 C ATOM 95 C ILE A 14 -12.202 -11.367 17.514 1.00 20.35 C ATOM 96 O ILE A 14 -11.188 -11.721 18.118 1.00 31.15 O ATOM 97 CB ILE A 14 -13.723 -13.332 17.750 1.00 63.32 C ATOM 98 CG1 ILE A 14 -14.508 -14.416 17.007 1.00 53.10 C ATOM 99 CG2 ILE A 14 -14.637 -12.555 18.686 1.00 12.25 C ATOM 100 CD1 ILE A 14 -15.591 -13.866 16.105 1.00 23.21 C ATOM 0 H ILE A 14 -12.020 -14.067 16.048 1.00 42.13 H new ATOM 0 HA ILE A 14 -13.816 -11.853 16.181 1.00 22.53 H new ATOM 0 HB ILE A 14 -12.950 -13.815 18.348 1.00 63.32 H new ATOM 0 HG12 ILE A 14 -13.816 -15.010 16.410 1.00 53.10 H new ATOM 0 HG13 ILE A 14 -14.960 -15.090 17.735 1.00 53.10 H new ATOM 0 HG21 ILE A 14 -15.107 -13.243 19.389 1.00 12.25 H new ATOM 0 HG22 ILE A 14 -14.052 -11.817 19.236 1.00 12.25 H new ATOM 0 HG23 ILE A 14 -15.407 -12.048 18.105 1.00 12.25 H new ATOM 0 HD11 ILE A 14 -16.106 -14.690 15.611 1.00 23.21 H new ATOM 0 HD12 ILE A 14 -16.305 -13.296 16.700 1.00 23.21 H new ATOM 0 HD13 ILE A 14 -15.143 -13.215 15.354 1.00 23.21 H new ATOM 112 N ILE A 15 -12.626 -10.109 17.487 1.00 72.01 N ATOM 113 CA ILE A 15 -11.910 -9.047 18.183 1.00 44.34 C ATOM 114 C ILE A 15 -12.492 -8.809 19.571 1.00 3.12 C ATOM 115 O ILE A 15 -13.587 -8.264 19.711 1.00 5.14 O ATOM 116 CB ILE A 15 -11.949 -7.727 17.389 1.00 60.41 C ATOM 117 CG1 ILE A 15 -11.468 -7.956 15.954 1.00 21.24 C ATOM 118 CG2 ILE A 15 -11.099 -6.669 18.077 1.00 55.42 C ATOM 119 CD1 ILE A 15 -11.640 -6.748 15.060 1.00 34.54 C ATOM 0 H ILE A 15 -13.462 -9.800 16.991 1.00 72.01 H new ATOM 0 HA ILE A 15 -10.875 -9.375 18.277 1.00 44.34 H new ATOM 0 HB ILE A 15 -12.979 -7.371 17.355 1.00 60.41 H new ATOM 0 HG12 ILE A 15 -10.415 -8.237 15.973 1.00 21.24 H new ATOM 0 HG13 ILE A 15 -12.015 -8.796 15.526 1.00 21.24 H new ATOM 0 HG21 ILE A 15 -11.137 -5.743 17.504 1.00 55.42 H new ATOM 0 HG22 ILE A 15 -11.483 -6.490 19.081 1.00 55.42 H new ATOM 0 HG23 ILE A 15 -10.067 -7.015 18.139 1.00 55.42 H new ATOM 0 HD11 ILE A 15 -11.278 -6.982 14.059 1.00 34.54 H new ATOM 0 HD12 ILE A 15 -12.695 -6.479 15.011 1.00 34.54 H new ATOM 0 HD13 ILE A 15 -11.071 -5.912 15.465 1.00 34.54 H new ATOM 131 N ASN A 16 -11.753 -9.220 20.596 1.00 60.12 N ATOM 132 CA ASN A 16 -12.195 -9.051 21.976 1.00 11.04 C ATOM 133 C ASN A 16 -11.124 -8.353 22.809 1.00 13.01 C ATOM 134 O ASN A 16 -10.358 -9.000 23.522 1.00 61.40 O ATOM 135 CB ASN A 16 -12.535 -10.408 22.594 1.00 25.41 C ATOM 136 CG ASN A 16 -13.943 -10.861 22.257 1.00 12.13 C ATOM 137 OD1 ASN A 16 -14.796 -10.052 21.893 1.00 15.52 O ATOM 138 ND2 ASN A 16 -14.190 -12.160 22.378 1.00 71.04 N ATOM 0 H ASN A 16 -10.844 -9.673 20.497 1.00 60.12 H new ATOM 0 HA ASN A 16 -13.089 -8.428 21.971 1.00 11.04 H new ATOM 0 HB2 ASN A 16 -11.822 -11.154 22.241 1.00 25.41 H new ATOM 0 HB3 ASN A 16 -12.425 -10.349 23.677 1.00 25.41 H new ATOM 0 HD21 ASN A 16 -15.119 -12.525 22.166 1.00 71.04 H new ATOM 0 HD22 ASN A 16 -13.451 -12.793 22.683 1.00 71.04 H new ATOM 145 N GLY A 17 -11.078 -7.028 22.714 1.00 21.43 N ATOM 146 CA GLY A 17 -10.099 -6.264 23.464 1.00 34.54 C ATOM 147 C GLY A 17 -10.674 -4.981 24.031 1.00 24.01 C ATOM 148 O GLY A 17 -11.881 -4.875 24.247 1.00 42.44 O ATOM 0 H GLY A 17 -11.702 -6.470 22.131 1.00 21.43 H new ATOM 0 HA2 GLY A 17 -9.712 -6.876 24.279 1.00 34.54 H new ATOM 0 HA3 GLY A 17 -9.256 -6.025 22.816 1.00 34.54 H new ATOM 152 N LYS A 18 -9.808 -4.003 24.275 1.00 71.13 N ATOM 153 CA LYS A 18 -10.235 -2.720 24.821 1.00 52.20 C ATOM 154 C LYS A 18 -10.461 -1.703 23.707 1.00 55.11 C ATOM 155 O LYS A 18 -11.554 -1.152 23.566 1.00 12.41 O ATOM 156 CB LYS A 18 -9.193 -2.190 25.807 1.00 24.34 C ATOM 157 CG LYS A 18 -9.000 -3.077 27.025 1.00 63.53 C ATOM 158 CD LYS A 18 -10.179 -2.980 27.979 1.00 1.43 C ATOM 159 CE LYS A 18 -10.073 -1.753 28.870 1.00 70.43 C ATOM 160 NZ LYS A 18 -9.301 -2.034 30.112 1.00 22.11 N1+ ATOM 0 H LYS A 18 -8.805 -4.075 24.103 1.00 71.13 H new ATOM 0 HA LYS A 18 -11.178 -2.872 25.346 1.00 52.20 H new ATOM 0 HB2 LYS A 18 -8.239 -2.083 25.291 1.00 24.34 H new ATOM 0 HB3 LYS A 18 -9.491 -1.195 26.137 1.00 24.34 H new ATOM 0 HG2 LYS A 18 -8.873 -4.112 26.706 1.00 63.53 H new ATOM 0 HG3 LYS A 18 -8.086 -2.789 27.544 1.00 63.53 H new ATOM 0 HD2 LYS A 18 -11.107 -2.939 27.409 1.00 1.43 H new ATOM 0 HD3 LYS A 18 -10.224 -3.877 28.597 1.00 1.43 H new ATOM 0 HE2 LYS A 18 -9.593 -0.945 28.319 1.00 70.43 H new ATOM 0 HE3 LYS A 18 -11.073 -1.409 29.134 1.00 70.43 H new ATOM 0 HZ1 LYS A 18 -9.251 -1.172 30.692 1.00 22.11 H new ATOM 0 HZ2 LYS A 18 -9.773 -2.788 30.651 1.00 22.11 H new ATOM 0 HZ3 LYS A 18 -8.339 -2.338 29.861 1.00 22.11 H new ATOM 174 N THR A 19 -9.421 -1.458 22.916 1.00 41.51 N ATOM 175 CA THR A 19 -9.505 -0.508 21.814 1.00 51.42 C ATOM 176 C THR A 19 -10.467 -0.998 20.737 1.00 1.04 C ATOM 177 O THR A 19 -11.347 -0.259 20.294 1.00 53.32 O ATOM 178 CB THR A 19 -8.125 -0.259 21.179 1.00 42.42 C ATOM 179 OG1 THR A 19 -7.160 0.025 22.199 1.00 61.23 O ATOM 180 CG2 THR A 19 -8.183 0.898 20.193 1.00 4.23 C ATOM 0 H THR A 19 -8.510 -1.905 23.018 1.00 41.51 H new ATOM 0 HA THR A 19 -9.878 0.427 22.232 1.00 51.42 H new ATOM 0 HB THR A 19 -7.830 -1.160 20.641 1.00 42.42 H new ATOM 0 HG1 THR A 19 -6.285 0.180 21.787 1.00 61.23 H new ATOM 0 HG21 THR A 19 -7.196 1.055 19.757 1.00 4.23 H new ATOM 0 HG22 THR A 19 -8.896 0.666 19.402 1.00 4.23 H new ATOM 0 HG23 THR A 19 -8.498 1.803 20.712 1.00 4.23 H new ATOM 188 N LEU A 20 -10.295 -2.248 20.322 1.00 34.22 N ATOM 189 CA LEU A 20 -11.148 -2.838 19.296 1.00 63.10 C ATOM 190 C LEU A 20 -12.112 -3.851 19.907 1.00 35.53 C ATOM 191 O LEU A 20 -11.792 -4.510 20.897 1.00 70.32 O ATOM 192 CB LEU A 20 -10.295 -3.512 18.221 1.00 12.42 C ATOM 193 CG LEU A 20 -9.521 -2.575 17.292 1.00 10.52 C ATOM 194 CD1 LEU A 20 -8.738 -3.372 16.261 1.00 42.02 C ATOM 195 CD2 LEU A 20 -10.469 -1.599 16.609 1.00 43.51 C ATOM 0 H LEU A 20 -9.573 -2.873 20.680 1.00 34.22 H new ATOM 0 HA LEU A 20 -11.731 -2.039 18.839 1.00 63.10 H new ATOM 0 HB2 LEU A 20 -9.582 -4.173 18.713 1.00 12.42 H new ATOM 0 HB3 LEU A 20 -10.944 -4.140 17.611 1.00 12.42 H new ATOM 0 HG LEU A 20 -8.813 -2.003 17.892 1.00 10.52 H new ATOM 0 HD11 LEU A 20 -8.194 -2.688 15.609 1.00 42.02 H new ATOM 0 HD12 LEU A 20 -8.032 -4.029 16.769 1.00 42.02 H new ATOM 0 HD13 LEU A 20 -9.426 -3.971 15.665 1.00 42.02 H new ATOM 0 HD21 LEU A 20 -9.901 -0.940 15.952 1.00 43.51 H new ATOM 0 HD22 LEU A 20 -11.201 -2.153 16.022 1.00 43.51 H new ATOM 0 HD23 LEU A 20 -10.984 -1.004 17.363 1.00 43.51 H new ATOM 207 N LYS A 21 -13.291 -3.972 19.309 1.00 21.43 N ATOM 208 CA LYS A 21 -14.301 -4.907 19.790 1.00 21.33 C ATOM 209 C LYS A 21 -15.246 -5.314 18.663 1.00 60.43 C ATOM 210 O LYS A 21 -15.710 -4.473 17.895 1.00 63.44 O ATOM 211 CB LYS A 21 -15.097 -4.283 20.938 1.00 55.53 C ATOM 212 CG LYS A 21 -15.560 -2.865 20.657 1.00 4.33 C ATOM 213 CD LYS A 21 -16.762 -2.491 21.508 1.00 61.32 C ATOM 214 CE LYS A 21 -16.345 -2.072 22.909 1.00 60.53 C ATOM 215 NZ LYS A 21 -17.463 -1.423 23.650 1.00 75.34 N1+ ATOM 0 H LYS A 21 -13.572 -3.434 18.489 1.00 21.43 H new ATOM 0 HA LYS A 21 -13.791 -5.800 20.153 1.00 21.33 H new ATOM 0 HB2 LYS A 21 -15.967 -4.906 21.146 1.00 55.53 H new ATOM 0 HB3 LYS A 21 -14.482 -4.284 21.838 1.00 55.53 H new ATOM 0 HG2 LYS A 21 -14.744 -2.169 20.853 1.00 4.33 H new ATOM 0 HG3 LYS A 21 -15.816 -2.767 19.602 1.00 4.33 H new ATOM 0 HD2 LYS A 21 -17.307 -1.677 21.031 1.00 61.32 H new ATOM 0 HD3 LYS A 21 -17.444 -3.339 21.569 1.00 61.32 H new ATOM 0 HE2 LYS A 21 -16.002 -2.946 23.462 1.00 60.53 H new ATOM 0 HE3 LYS A 21 -15.503 -1.383 22.846 1.00 60.53 H new ATOM 0 HZ1 LYS A 21 -17.139 -1.152 24.600 1.00 75.34 H new ATOM 0 HZ2 LYS A 21 -17.774 -0.575 23.135 1.00 75.34 H new ATOM 0 HZ3 LYS A 21 -18.258 -2.089 23.732 1.00 75.34 H new ATOM 229 N GLY A 22 -15.530 -6.611 18.574 1.00 22.24 N ATOM 230 CA GLY A 22 -16.419 -7.105 17.540 1.00 13.53 C ATOM 231 C GLY A 22 -15.926 -8.398 16.920 1.00 12.33 C ATOM 232 O GLY A 22 -15.380 -9.257 17.612 1.00 22.45 O ATOM 0 H GLY A 22 -15.160 -7.327 19.199 1.00 22.24 H new ATOM 0 HA2 GLY A 22 -17.411 -7.264 17.963 1.00 13.53 H new ATOM 0 HA3 GLY A 22 -16.522 -6.349 16.762 1.00 13.53 H new ATOM 236 N GLU A 23 -16.118 -8.537 15.612 1.00 55.04 N ATOM 237 CA GLU A 23 -15.690 -9.736 14.900 1.00 22.00 C ATOM 238 C GLU A 23 -15.732 -9.516 13.390 1.00 41.13 C ATOM 239 O GLU A 23 -16.648 -8.880 12.868 1.00 33.05 O ATOM 240 CB GLU A 23 -16.578 -10.924 15.278 1.00 73.21 C ATOM 241 CG GLU A 23 -18.062 -10.605 15.259 1.00 40.15 C ATOM 242 CD GLU A 23 -18.916 -11.771 15.719 1.00 51.12 C ATOM 243 OE1 GLU A 23 -19.577 -11.643 16.770 1.00 23.04 O ATOM 244 OE2 GLU A 23 -18.922 -12.811 15.028 1.00 74.14 O1- ATOM 0 H GLU A 23 -16.567 -7.835 15.024 1.00 55.04 H new ATOM 0 HA GLU A 23 -14.662 -9.953 15.190 1.00 22.00 H new ATOM 0 HB2 GLU A 23 -16.383 -11.746 14.589 1.00 73.21 H new ATOM 0 HB3 GLU A 23 -16.302 -11.270 16.274 1.00 73.21 H new ATOM 0 HG2 GLU A 23 -18.253 -9.745 15.900 1.00 40.15 H new ATOM 0 HG3 GLU A 23 -18.356 -10.321 14.249 1.00 40.15 H new ATOM 251 N THR A 24 -14.731 -10.046 12.694 1.00 60.32 N ATOM 252 CA THR A 24 -14.651 -9.908 11.246 1.00 25.32 C ATOM 253 C THR A 24 -14.059 -11.158 10.605 1.00 65.41 C ATOM 254 O THR A 24 -13.546 -12.039 11.296 1.00 73.40 O ATOM 255 CB THR A 24 -13.800 -8.688 10.844 1.00 52.33 C ATOM 256 OG1 THR A 24 -13.871 -8.485 9.428 1.00 13.43 O ATOM 257 CG2 THR A 24 -12.350 -8.879 11.262 1.00 52.42 C ATOM 0 H THR A 24 -13.965 -10.575 13.110 1.00 60.32 H new ATOM 0 HA THR A 24 -15.670 -9.767 10.886 1.00 25.32 H new ATOM 0 HB THR A 24 -14.197 -7.811 11.356 1.00 52.33 H new ATOM 0 HG1 THR A 24 -13.329 -7.707 9.182 1.00 13.43 H new ATOM 0 HG21 THR A 24 -11.768 -8.005 10.968 1.00 52.42 H new ATOM 0 HG22 THR A 24 -12.296 -9.003 12.344 1.00 52.42 H new ATOM 0 HG23 THR A 24 -11.945 -9.766 10.775 1.00 52.42 H new ATOM 265 N THR A 25 -14.133 -11.231 9.280 1.00 73.42 N ATOM 266 CA THR A 25 -13.606 -12.374 8.547 1.00 54.14 C ATOM 267 C THR A 25 -12.481 -11.953 7.607 1.00 20.24 C ATOM 268 O THR A 25 -12.407 -10.798 7.189 1.00 21.12 O ATOM 269 CB THR A 25 -14.708 -13.074 7.728 1.00 10.51 C ATOM 270 OG1 THR A 25 -15.330 -12.138 6.843 1.00 15.43 O ATOM 271 CG2 THR A 25 -15.755 -13.686 8.646 1.00 35.12 C ATOM 0 H THR A 25 -14.553 -10.511 8.692 1.00 73.42 H new ATOM 0 HA THR A 25 -13.216 -13.072 9.288 1.00 54.14 H new ATOM 0 HB THR A 25 -14.247 -13.871 7.145 1.00 10.51 H new ATOM 0 HG1 THR A 25 -16.028 -12.591 6.325 1.00 15.43 H new ATOM 0 HG21 THR A 25 -16.523 -14.175 8.047 1.00 35.12 H new ATOM 0 HG22 THR A 25 -15.282 -14.420 9.299 1.00 35.12 H new ATOM 0 HG23 THR A 25 -16.211 -12.902 9.251 1.00 35.12 H new ATOM 279 N THR A 26 -11.606 -12.899 7.277 1.00 34.41 N ATOM 280 CA THR A 26 -10.485 -12.625 6.388 1.00 23.42 C ATOM 281 C THR A 26 -10.276 -13.768 5.401 1.00 1.43 C ATOM 282 O THR A 26 -10.302 -14.939 5.778 1.00 70.12 O ATOM 283 CB THR A 26 -9.183 -12.401 7.179 1.00 73.24 C ATOM 284 OG1 THR A 26 -9.335 -11.288 8.067 1.00 42.35 O ATOM 285 CG2 THR A 26 -8.015 -12.148 6.237 1.00 5.44 C ATOM 0 H THR A 26 -11.653 -13.861 7.613 1.00 34.41 H new ATOM 0 HA THR A 26 -10.730 -11.715 5.841 1.00 23.42 H new ATOM 0 HB THR A 26 -8.975 -13.301 7.757 1.00 73.24 H new ATOM 0 HG1 THR A 26 -8.503 -11.153 8.568 1.00 42.35 H new ATOM 0 HG21 THR A 26 -7.106 -11.992 6.818 1.00 5.44 H new ATOM 0 HG22 THR A 26 -7.884 -13.009 5.581 1.00 5.44 H new ATOM 0 HG23 THR A 26 -8.218 -11.261 5.636 1.00 5.44 H new ATOM 293 N GLU A 27 -10.069 -13.420 4.134 1.00 32.30 N ATOM 294 CA GLU A 27 -9.856 -14.418 3.092 1.00 63.52 C ATOM 295 C GLU A 27 -8.370 -14.565 2.777 1.00 43.23 C ATOM 296 O GLU A 27 -7.793 -13.749 2.060 1.00 74.31 O ATOM 297 CB GLU A 27 -10.623 -14.037 1.825 1.00 70.54 C ATOM 298 CG GLU A 27 -12.128 -13.973 2.020 1.00 43.32 C ATOM 299 CD GLU A 27 -12.583 -12.656 2.619 1.00 43.31 C ATOM 300 OE1 GLU A 27 -12.131 -11.597 2.135 1.00 4.11 O ATOM 301 OE2 GLU A 27 -13.392 -12.684 3.570 1.00 22.03 O1- ATOM 0 H GLU A 27 -10.044 -12.455 3.805 1.00 32.30 H new ATOM 0 HA GLU A 27 -10.229 -15.375 3.458 1.00 63.52 H new ATOM 0 HB2 GLU A 27 -10.269 -13.068 1.474 1.00 70.54 H new ATOM 0 HB3 GLU A 27 -10.397 -14.761 1.042 1.00 70.54 H new ATOM 0 HG2 GLU A 27 -12.622 -14.121 1.060 1.00 43.32 H new ATOM 0 HG3 GLU A 27 -12.442 -14.791 2.669 1.00 43.32 H new ATOM 308 N ALA A 28 -7.757 -15.614 3.318 1.00 74.12 N ATOM 309 CA ALA A 28 -6.340 -15.870 3.093 1.00 14.14 C ATOM 310 C ALA A 28 -6.120 -17.261 2.509 1.00 53.14 C ATOM 311 O ALA A 28 -7.072 -18.000 2.263 1.00 13.53 O ATOM 312 CB ALA A 28 -5.563 -15.711 4.391 1.00 23.24 C ATOM 0 H ALA A 28 -8.220 -16.299 3.915 1.00 74.12 H new ATOM 0 HA ALA A 28 -5.974 -15.140 2.371 1.00 14.14 H new ATOM 0 HB1 ALA A 28 -4.506 -15.905 4.208 1.00 23.24 H new ATOM 0 HB2 ALA A 28 -5.686 -14.695 4.766 1.00 23.24 H new ATOM 0 HB3 ALA A 28 -5.940 -16.419 5.129 1.00 23.24 H new ATOM 318 N VAL A 29 -4.856 -17.611 2.288 1.00 12.53 N ATOM 319 CA VAL A 29 -4.511 -18.914 1.733 1.00 53.42 C ATOM 320 C VAL A 29 -4.300 -19.944 2.837 1.00 41.52 C ATOM 321 O VAL A 29 -4.542 -21.136 2.643 1.00 0.11 O ATOM 322 CB VAL A 29 -3.238 -18.836 0.867 1.00 63.21 C ATOM 323 CG1 VAL A 29 -3.445 -17.888 -0.302 1.00 70.40 C ATOM 324 CG2 VAL A 29 -2.048 -18.405 1.711 1.00 54.14 C ATOM 0 H VAL A 29 -4.055 -17.011 2.485 1.00 12.53 H new ATOM 0 HA VAL A 29 -5.348 -19.224 1.108 1.00 53.42 H new ATOM 0 HB VAL A 29 -3.030 -19.828 0.465 1.00 63.21 H new ATOM 0 HG11 VAL A 29 -2.536 -17.846 -0.902 1.00 70.40 H new ATOM 0 HG12 VAL A 29 -4.270 -18.245 -0.918 1.00 70.40 H new ATOM 0 HG13 VAL A 29 -3.678 -16.892 0.074 1.00 70.40 H new ATOM 0 HG21 VAL A 29 -1.157 -18.355 1.085 1.00 54.14 H new ATOM 0 HG22 VAL A 29 -2.244 -17.423 2.142 1.00 54.14 H new ATOM 0 HG23 VAL A 29 -1.889 -19.128 2.511 1.00 54.14 H new ATOM 334 N ASP A 30 -3.847 -19.477 3.995 1.00 70.43 N ATOM 335 CA ASP A 30 -3.604 -20.357 5.131 1.00 73.32 C ATOM 336 C ASP A 30 -3.950 -19.658 6.443 1.00 34.55 C ATOM 337 O ASP A 30 -4.096 -18.437 6.488 1.00 33.13 O ATOM 338 CB ASP A 30 -2.143 -20.810 5.151 1.00 34.04 C ATOM 339 CG ASP A 30 -1.795 -21.693 3.969 1.00 22.35 C ATOM 340 OD1 ASP A 30 -0.915 -21.301 3.174 1.00 10.52 O ATOM 341 OD2 ASP A 30 -2.402 -22.776 3.839 1.00 12.45 O1- ATOM 0 H ASP A 30 -3.641 -18.494 4.171 1.00 70.43 H new ATOM 0 HA ASP A 30 -4.246 -21.232 5.025 1.00 73.32 H new ATOM 0 HB2 ASP A 30 -1.494 -19.934 5.150 1.00 34.04 H new ATOM 0 HB3 ASP A 30 -1.946 -21.352 6.076 1.00 34.04 H new ATOM 346 N ALA A 31 -4.081 -20.442 7.509 1.00 52.43 N ATOM 347 CA ALA A 31 -4.409 -19.899 8.821 1.00 61.11 C ATOM 348 C ALA A 31 -3.374 -18.871 9.263 1.00 62.31 C ATOM 349 O ALA A 31 -3.710 -17.874 9.902 1.00 72.41 O ATOM 350 CB ALA A 31 -4.515 -21.019 9.845 1.00 3.03 C ATOM 0 H ALA A 31 -3.965 -21.455 7.489 1.00 52.43 H new ATOM 0 HA ALA A 31 -5.374 -19.397 8.748 1.00 61.11 H new ATOM 0 HB1 ALA A 31 -4.760 -20.598 10.820 1.00 3.03 H new ATOM 0 HB2 ALA A 31 -5.297 -21.715 9.543 1.00 3.03 H new ATOM 0 HB3 ALA A 31 -3.563 -21.547 9.907 1.00 3.03 H new ATOM 356 N ALA A 32 -2.114 -19.120 8.921 1.00 53.21 N ATOM 357 CA ALA A 32 -1.031 -18.215 9.282 1.00 75.24 C ATOM 358 C ALA A 32 -1.084 -16.936 8.454 1.00 53.21 C ATOM 359 O ALA A 32 -0.597 -15.888 8.878 1.00 32.14 O ATOM 360 CB ALA A 32 0.314 -18.904 9.106 1.00 74.13 C ATOM 0 H ALA A 32 -1.819 -19.942 8.394 1.00 53.21 H new ATOM 0 HA ALA A 32 -1.153 -17.943 10.330 1.00 75.24 H new ATOM 0 HB1 ALA A 32 1.114 -18.216 9.379 1.00 74.13 H new ATOM 0 HB2 ALA A 32 0.358 -19.785 9.747 1.00 74.13 H new ATOM 0 HB3 ALA A 32 0.435 -19.206 8.066 1.00 74.13 H new ATOM 366 N THR A 33 -1.678 -17.029 7.268 1.00 2.33 N ATOM 367 CA THR A 33 -1.795 -15.880 6.379 1.00 44.21 C ATOM 368 C THR A 33 -2.926 -14.957 6.817 1.00 51.53 C ATOM 369 O THR A 33 -2.759 -13.740 6.875 1.00 72.34 O ATOM 370 CB THR A 33 -2.040 -16.319 4.923 1.00 63.41 C ATOM 371 OG1 THR A 33 -1.356 -17.549 4.660 1.00 42.41 O ATOM 372 CG2 THR A 33 -1.564 -15.251 3.949 1.00 40.45 C ATOM 0 H THR A 33 -2.086 -17.889 6.901 1.00 2.33 H new ATOM 0 HA THR A 33 -0.849 -15.341 6.434 1.00 44.21 H new ATOM 0 HB THR A 33 -3.112 -16.463 4.786 1.00 63.41 H new ATOM 0 HG1 THR A 33 -0.713 -17.417 3.933 1.00 42.41 H new ATOM 0 HG21 THR A 33 -1.747 -15.583 2.927 1.00 40.45 H new ATOM 0 HG22 THR A 33 -2.107 -14.324 4.132 1.00 40.45 H new ATOM 0 HG23 THR A 33 -0.497 -15.080 4.089 1.00 40.45 H new ATOM 380 N ALA A 34 -4.077 -15.545 7.126 1.00 14.43 N ATOM 381 CA ALA A 34 -5.235 -14.776 7.561 1.00 52.31 C ATOM 382 C ALA A 34 -4.894 -13.907 8.768 1.00 14.13 C ATOM 383 O ALA A 34 -5.042 -12.686 8.725 1.00 15.02 O ATOM 384 CB ALA A 34 -6.394 -15.705 7.888 1.00 63.31 C ATOM 0 H ALA A 34 -4.232 -16.552 7.083 1.00 14.43 H new ATOM 0 HA ALA A 34 -5.531 -14.118 6.744 1.00 52.31 H new ATOM 0 HB1 ALA A 34 -7.252 -15.116 8.212 1.00 63.31 H new ATOM 0 HB2 ALA A 34 -6.662 -16.279 7.001 1.00 63.31 H new ATOM 0 HB3 ALA A 34 -6.100 -16.387 8.686 1.00 63.31 H new ATOM 390 N GLU A 35 -4.441 -14.546 9.841 1.00 23.25 N ATOM 391 CA GLU A 35 -4.082 -13.829 11.060 1.00 61.13 C ATOM 392 C GLU A 35 -3.070 -12.727 10.764 1.00 54.43 C ATOM 393 O GLU A 35 -3.087 -11.667 11.391 1.00 43.12 O ATOM 394 CB GLU A 35 -3.509 -14.798 12.097 1.00 10.44 C ATOM 395 CG GLU A 35 -2.910 -14.106 13.310 1.00 0.41 C ATOM 396 CD GLU A 35 -1.427 -13.832 13.153 1.00 3.15 C ATOM 397 OE1 GLU A 35 -0.906 -14.016 12.033 1.00 70.32 O ATOM 398 OE2 GLU A 35 -0.787 -13.435 14.149 1.00 74.33 O1- ATOM 0 H GLU A 35 -4.314 -15.557 9.892 1.00 23.25 H new ATOM 0 HA GLU A 35 -4.986 -13.370 11.462 1.00 61.13 H new ATOM 0 HB2 GLU A 35 -4.299 -15.473 12.427 1.00 10.44 H new ATOM 0 HB3 GLU A 35 -2.743 -15.412 11.624 1.00 10.44 H new ATOM 0 HG2 GLU A 35 -3.433 -13.165 13.482 1.00 0.41 H new ATOM 0 HG3 GLU A 35 -3.070 -14.725 14.193 1.00 0.41 H new ATOM 405 N LYS A 36 -2.186 -12.983 9.804 1.00 23.15 N ATOM 406 CA LYS A 36 -1.166 -12.014 9.424 1.00 52.14 C ATOM 407 C LYS A 36 -1.799 -10.777 8.795 1.00 35.55 C ATOM 408 O LYS A 36 -1.242 -9.681 8.863 1.00 40.44 O ATOM 409 CB LYS A 36 -0.174 -12.646 8.445 1.00 72.33 C ATOM 410 CG LYS A 36 1.048 -11.783 8.176 1.00 62.51 C ATOM 411 CD LYS A 36 1.719 -12.161 6.867 1.00 63.21 C ATOM 412 CE LYS A 36 2.452 -13.489 6.978 1.00 13.24 C ATOM 413 NZ LYS A 36 3.807 -13.327 7.573 1.00 11.12 N1+ ATOM 0 H LYS A 36 -2.156 -13.855 9.275 1.00 23.15 H new ATOM 0 HA LYS A 36 -0.634 -11.710 10.326 1.00 52.14 H new ATOM 0 HB2 LYS A 36 0.151 -13.608 8.840 1.00 72.33 H new ATOM 0 HB3 LYS A 36 -0.683 -12.844 7.502 1.00 72.33 H new ATOM 0 HG2 LYS A 36 0.754 -10.734 8.146 1.00 62.51 H new ATOM 0 HG3 LYS A 36 1.759 -11.892 8.995 1.00 62.51 H new ATOM 0 HD2 LYS A 36 0.970 -12.223 6.078 1.00 63.21 H new ATOM 0 HD3 LYS A 36 2.422 -11.379 6.579 1.00 63.21 H new ATOM 0 HE2 LYS A 36 1.867 -14.177 7.589 1.00 13.24 H new ATOM 0 HE3 LYS A 36 2.541 -13.938 5.989 1.00 13.24 H new ATOM 0 HZ1 LYS A 36 4.274 -14.255 7.631 1.00 11.12 H new ATOM 0 HZ2 LYS A 36 4.374 -12.691 6.977 1.00 11.12 H new ATOM 0 HZ3 LYS A 36 3.721 -12.922 8.527 1.00 11.12 H new ATOM 427 N VAL A 37 -2.966 -10.959 8.186 1.00 25.42 N ATOM 428 CA VAL A 37 -3.675 -9.857 7.548 1.00 74.43 C ATOM 429 C VAL A 37 -4.191 -8.862 8.582 1.00 55.41 C ATOM 430 O VAL A 37 -4.098 -7.650 8.393 1.00 34.14 O ATOM 431 CB VAL A 37 -4.861 -10.364 6.705 1.00 34.33 C ATOM 432 CG1 VAL A 37 -5.594 -9.200 6.058 1.00 11.13 C ATOM 433 CG2 VAL A 37 -4.381 -11.354 5.654 1.00 73.44 C ATOM 0 H VAL A 37 -3.440 -11.860 8.121 1.00 25.42 H new ATOM 0 HA VAL A 37 -2.960 -9.359 6.893 1.00 74.43 H new ATOM 0 HB VAL A 37 -5.560 -10.879 7.365 1.00 34.33 H new ATOM 0 HG11 VAL A 37 -6.428 -9.579 5.467 1.00 11.13 H new ATOM 0 HG12 VAL A 37 -5.972 -8.532 6.832 1.00 11.13 H new ATOM 0 HG13 VAL A 37 -4.909 -8.653 5.410 1.00 11.13 H new ATOM 0 HG21 VAL A 37 -5.231 -11.702 5.067 1.00 73.44 H new ATOM 0 HG22 VAL A 37 -3.662 -10.866 4.996 1.00 73.44 H new ATOM 0 HG23 VAL A 37 -3.906 -12.204 6.145 1.00 73.44 H new ATOM 443 N PHE A 38 -4.733 -9.385 9.677 1.00 35.23 N ATOM 444 CA PHE A 38 -5.264 -8.542 10.743 1.00 24.31 C ATOM 445 C PHE A 38 -4.164 -8.150 11.725 1.00 41.43 C ATOM 446 O PHE A 38 -4.322 -7.215 12.511 1.00 64.14 O ATOM 447 CB PHE A 38 -6.388 -9.269 11.484 1.00 35.21 C ATOM 448 CG PHE A 38 -6.905 -8.517 12.676 1.00 2.41 C ATOM 449 CD1 PHE A 38 -6.354 -8.718 13.931 1.00 54.14 C ATOM 450 CD2 PHE A 38 -7.943 -7.608 12.542 1.00 23.13 C ATOM 451 CE1 PHE A 38 -6.827 -8.027 15.031 1.00 44.12 C ATOM 452 CE2 PHE A 38 -8.420 -6.914 13.638 1.00 32.11 C ATOM 453 CZ PHE A 38 -7.862 -7.124 14.885 1.00 3.24 C ATOM 0 H PHE A 38 -4.816 -10.387 9.850 1.00 35.23 H new ATOM 0 HA PHE A 38 -5.663 -7.635 10.290 1.00 24.31 H new ATOM 0 HB2 PHE A 38 -7.211 -9.448 10.793 1.00 35.21 H new ATOM 0 HB3 PHE A 38 -6.026 -10.245 11.809 1.00 35.21 H new ATOM 0 HD1 PHE A 38 -5.545 -9.423 14.052 1.00 54.14 H new ATOM 0 HD2 PHE A 38 -8.384 -7.440 11.570 1.00 23.13 H new ATOM 0 HE1 PHE A 38 -6.388 -8.193 16.004 1.00 44.12 H new ATOM 0 HE2 PHE A 38 -9.229 -6.208 13.520 1.00 32.11 H new ATOM 0 HZ PHE A 38 -8.234 -6.584 15.743 1.00 3.24 H new ATOM 463 N LYS A 39 -3.049 -8.872 11.675 1.00 74.23 N ATOM 464 CA LYS A 39 -1.921 -8.600 12.558 1.00 2.32 C ATOM 465 C LYS A 39 -1.528 -7.127 12.502 1.00 50.00 C ATOM 466 O LYS A 39 -1.108 -6.550 13.504 1.00 52.52 O ATOM 467 CB LYS A 39 -0.725 -9.473 12.173 1.00 1.04 C ATOM 468 CG LYS A 39 -0.665 -10.790 12.928 1.00 51.34 C ATOM 469 CD LYS A 39 0.070 -10.641 14.251 1.00 35.04 C ATOM 470 CE LYS A 39 1.553 -10.945 14.100 1.00 22.10 C ATOM 471 NZ LYS A 39 2.295 -9.803 13.499 1.00 62.01 N1+ ATOM 0 H LYS A 39 -2.903 -9.650 11.032 1.00 74.23 H new ATOM 0 HA LYS A 39 -2.224 -8.838 13.578 1.00 2.32 H new ATOM 0 HB2 LYS A 39 -0.765 -9.679 11.103 1.00 1.04 H new ATOM 0 HB3 LYS A 39 0.194 -8.917 12.356 1.00 1.04 H new ATOM 0 HG2 LYS A 39 -1.677 -11.152 13.111 1.00 51.34 H new ATOM 0 HG3 LYS A 39 -0.165 -11.540 12.315 1.00 51.34 H new ATOM 0 HD2 LYS A 39 -0.058 -9.626 14.628 1.00 35.04 H new ATOM 0 HD3 LYS A 39 -0.367 -11.313 14.989 1.00 35.04 H new ATOM 0 HE2 LYS A 39 1.977 -11.180 15.076 1.00 22.10 H new ATOM 0 HE3 LYS A 39 1.681 -11.830 13.476 1.00 22.10 H new ATOM 0 HZ1 LYS A 39 3.314 -9.921 13.672 1.00 62.01 H new ATOM 0 HZ2 LYS A 39 2.119 -9.775 12.474 1.00 62.01 H new ATOM 0 HZ3 LYS A 39 1.971 -8.913 13.930 1.00 62.01 H new ATOM 485 N GLN A 40 -1.671 -6.526 11.325 1.00 32.35 N ATOM 486 CA GLN A 40 -1.331 -5.119 11.141 1.00 4.23 C ATOM 487 C GLN A 40 -2.487 -4.221 11.565 1.00 53.21 C ATOM 488 O GLN A 40 -2.280 -3.074 11.965 1.00 32.43 O ATOM 489 CB GLN A 40 -0.968 -4.849 9.680 1.00 54.41 C ATOM 490 CG GLN A 40 -0.536 -3.416 9.417 1.00 72.24 C ATOM 491 CD GLN A 40 -0.601 -3.047 7.947 1.00 34.41 C ATOM 492 OE1 GLN A 40 0.415 -2.723 7.331 1.00 60.23 O ATOM 493 NE2 GLN A 40 -1.799 -3.095 7.378 1.00 3.43 N ATOM 0 H GLN A 40 -2.019 -6.990 10.486 1.00 32.35 H new ATOM 0 HA GLN A 40 -0.470 -4.892 11.770 1.00 4.23 H new ATOM 0 HB2 GLN A 40 -0.164 -5.523 9.383 1.00 54.41 H new ATOM 0 HB3 GLN A 40 -1.827 -5.082 9.051 1.00 54.41 H new ATOM 0 HG2 GLN A 40 -1.172 -2.738 9.986 1.00 72.24 H new ATOM 0 HG3 GLN A 40 0.483 -3.276 9.778 1.00 72.24 H new ATOM 0 HE21 GLN A 40 -2.614 -3.369 7.927 1.00 3.43 H new ATOM 0 HE22 GLN A 40 -1.905 -2.858 6.392 1.00 3.43 H new ATOM 502 N TYR A 41 -3.703 -4.746 11.477 1.00 25.44 N ATOM 503 CA TYR A 41 -4.893 -3.990 11.849 1.00 72.32 C ATOM 504 C TYR A 41 -4.924 -3.729 13.353 1.00 14.54 C ATOM 505 O TYR A 41 -5.282 -2.639 13.796 1.00 1.03 O ATOM 506 CB TYR A 41 -6.155 -4.743 11.425 1.00 72.12 C ATOM 507 CG TYR A 41 -7.284 -3.835 10.993 1.00 71.14 C ATOM 508 CD1 TYR A 41 -7.089 -2.868 10.014 1.00 15.35 C ATOM 509 CD2 TYR A 41 -8.546 -3.943 11.563 1.00 34.44 C ATOM 510 CE1 TYR A 41 -8.117 -2.035 9.616 1.00 30.10 C ATOM 511 CE2 TYR A 41 -9.581 -3.117 11.171 1.00 72.32 C ATOM 512 CZ TYR A 41 -9.362 -2.165 10.197 1.00 60.12 C ATOM 513 OH TYR A 41 -10.390 -1.339 9.805 1.00 61.42 O ATOM 0 H TYR A 41 -3.891 -5.694 11.151 1.00 25.44 H new ATOM 0 HA TYR A 41 -4.860 -3.031 11.332 1.00 72.32 H new ATOM 0 HB2 TYR A 41 -5.908 -5.417 10.605 1.00 72.12 H new ATOM 0 HB3 TYR A 41 -6.495 -5.362 12.255 1.00 72.12 H new ATOM 0 HD1 TYR A 41 -6.116 -2.766 9.556 1.00 15.35 H new ATOM 0 HD2 TYR A 41 -8.721 -4.686 12.327 1.00 34.44 H new ATOM 0 HE1 TYR A 41 -7.947 -1.287 8.855 1.00 30.10 H new ATOM 0 HE2 TYR A 41 -10.556 -3.216 11.624 1.00 72.32 H new ATOM 0 HH TYR A 41 -11.200 -1.562 10.310 1.00 61.42 H new ATOM 523 N ALA A 42 -4.545 -4.739 14.130 1.00 31.04 N ATOM 524 CA ALA A 42 -4.527 -4.619 15.582 1.00 73.21 C ATOM 525 C ALA A 42 -3.488 -3.598 16.036 1.00 75.04 C ATOM 526 O ALA A 42 -3.723 -2.833 16.970 1.00 23.53 O ATOM 527 CB ALA A 42 -4.254 -5.973 16.219 1.00 0.44 C ATOM 0 H ALA A 42 -4.247 -5.649 13.778 1.00 31.04 H new ATOM 0 HA ALA A 42 -5.507 -4.268 15.906 1.00 73.21 H new ATOM 0 HB1 ALA A 42 -4.243 -5.869 17.304 1.00 0.44 H new ATOM 0 HB2 ALA A 42 -5.036 -6.676 15.929 1.00 0.44 H new ATOM 0 HB3 ALA A 42 -3.287 -6.346 15.881 1.00 0.44 H new ATOM 533 N ASN A 43 -2.339 -3.594 15.368 1.00 42.45 N ATOM 534 CA ASN A 43 -1.263 -2.668 15.704 1.00 74.54 C ATOM 535 C ASN A 43 -1.640 -1.239 15.328 1.00 3.41 C ATOM 536 O ASN A 43 -1.322 -0.292 16.049 1.00 30.41 O ATOM 537 CB ASN A 43 0.028 -3.073 14.990 1.00 54.45 C ATOM 538 CG ASN A 43 1.125 -2.038 15.149 1.00 54.11 C ATOM 539 OD1 ASN A 43 1.900 -2.082 16.106 1.00 42.02 O ATOM 540 ND2 ASN A 43 1.196 -1.102 14.212 1.00 51.44 N ATOM 0 H ASN A 43 -2.129 -4.221 14.591 1.00 42.45 H new ATOM 0 HA ASN A 43 -1.102 -2.711 16.781 1.00 74.54 H new ATOM 0 HB2 ASN A 43 0.374 -4.029 15.384 1.00 54.45 H new ATOM 0 HB3 ASN A 43 -0.177 -3.221 13.930 1.00 54.45 H new ATOM 0 HD21 ASN A 43 1.914 -0.379 14.266 1.00 51.44 H new ATOM 0 HD22 ASN A 43 0.533 -1.105 13.437 1.00 51.44 H new ATOM 547 N ASP A 44 -2.318 -1.089 14.195 1.00 5.30 N ATOM 548 CA ASP A 44 -2.739 0.224 13.723 1.00 32.04 C ATOM 549 C ASP A 44 -3.881 0.768 14.576 1.00 73.23 C ATOM 550 O ASP A 44 -4.065 1.980 14.686 1.00 40.51 O ATOM 551 CB ASP A 44 -3.171 0.150 12.259 1.00 34.12 C ATOM 552 CG ASP A 44 -1.997 0.234 11.303 1.00 41.22 C ATOM 553 OD1 ASP A 44 -1.982 1.157 10.462 1.00 52.11 O ATOM 554 OD2 ASP A 44 -1.093 -0.622 11.398 1.00 14.33 O1- ATOM 0 H ASP A 44 -2.588 -1.862 13.586 1.00 5.30 H new ATOM 0 HA ASP A 44 -1.890 0.902 13.809 1.00 32.04 H new ATOM 0 HB2 ASP A 44 -3.708 -0.783 12.089 1.00 34.12 H new ATOM 0 HB3 ASP A 44 -3.867 0.962 12.047 1.00 34.12 H new ATOM 559 N ASN A 45 -4.645 -0.137 15.178 1.00 12.44 N ATOM 560 CA ASN A 45 -5.771 0.251 16.021 1.00 4.43 C ATOM 561 C ASN A 45 -5.338 0.389 17.478 1.00 2.54 C ATOM 562 O ASN A 45 -6.004 1.049 18.274 1.00 51.11 O ATOM 563 CB ASN A 45 -6.899 -0.776 15.906 1.00 32.43 C ATOM 564 CG ASN A 45 -7.822 -0.494 14.737 1.00 4.13 C ATOM 565 OD1 ASN A 45 -8.681 0.384 14.807 1.00 3.15 O ATOM 566 ND2 ASN A 45 -7.647 -1.240 13.652 1.00 1.22 N ATOM 0 H ASN A 45 -4.505 -1.144 15.098 1.00 12.44 H new ATOM 0 HA ASN A 45 -6.135 1.219 15.676 1.00 4.43 H new ATOM 0 HB2 ASN A 45 -6.470 -1.772 15.794 1.00 32.43 H new ATOM 0 HB3 ASN A 45 -7.478 -0.780 16.829 1.00 32.43 H new ATOM 0 HD21 ASN A 45 -8.238 -1.096 12.833 1.00 1.22 H new ATOM 0 HD22 ASN A 45 -6.922 -1.957 13.638 1.00 1.22 H new ATOM 573 N GLY A 46 -4.217 -0.239 17.818 1.00 12.14 N ATOM 574 CA GLY A 46 -3.714 -0.175 19.177 1.00 34.23 C ATOM 575 C GLY A 46 -3.946 -1.463 19.944 1.00 14.22 C ATOM 576 O GLY A 46 -3.331 -1.693 20.985 1.00 44.23 O ATOM 0 H GLY A 46 -3.648 -0.791 17.176 1.00 12.14 H new ATOM 0 HA2 GLY A 46 -2.646 0.044 19.156 1.00 34.23 H new ATOM 0 HA3 GLY A 46 -4.198 0.649 19.702 1.00 34.23 H new ATOM 580 N LEU A 47 -4.836 -2.303 19.429 1.00 61.12 N ATOM 581 CA LEU A 47 -5.149 -3.575 20.072 1.00 50.34 C ATOM 582 C LEU A 47 -4.002 -4.567 19.902 1.00 21.24 C ATOM 583 O LEU A 47 -3.511 -4.780 18.794 1.00 61.41 O ATOM 584 CB LEU A 47 -6.436 -4.161 19.488 1.00 63.31 C ATOM 585 CG LEU A 47 -7.263 -5.035 20.432 1.00 52.14 C ATOM 586 CD1 LEU A 47 -6.476 -6.270 20.841 1.00 74.31 C ATOM 587 CD2 LEU A 47 -7.691 -4.242 21.657 1.00 23.14 C ATOM 0 H LEU A 47 -5.354 -2.127 18.568 1.00 61.12 H new ATOM 0 HA LEU A 47 -5.292 -3.391 21.137 1.00 50.34 H new ATOM 0 HB2 LEU A 47 -7.063 -3.338 19.144 1.00 63.31 H new ATOM 0 HB3 LEU A 47 -6.177 -4.753 18.610 1.00 63.31 H new ATOM 0 HG LEU A 47 -8.160 -5.359 19.904 1.00 52.14 H new ATOM 0 HD11 LEU A 47 -7.080 -6.880 21.513 1.00 74.31 H new ATOM 0 HD12 LEU A 47 -6.222 -6.850 19.954 1.00 74.31 H new ATOM 0 HD13 LEU A 47 -5.561 -5.966 21.350 1.00 74.31 H new ATOM 0 HD21 LEU A 47 -8.278 -4.881 22.317 1.00 23.14 H new ATOM 0 HD22 LEU A 47 -6.807 -3.887 22.188 1.00 23.14 H new ATOM 0 HD23 LEU A 47 -8.294 -3.389 21.346 1.00 23.14 H new ATOM 599 N ASP A 48 -3.584 -5.173 21.007 1.00 41.50 N ATOM 600 CA ASP A 48 -2.498 -6.146 20.981 1.00 71.25 C ATOM 601 C ASP A 48 -2.438 -6.929 22.289 1.00 33.24 C ATOM 602 O ASP A 48 -2.013 -6.406 23.318 1.00 23.12 O ATOM 603 CB ASP A 48 -1.162 -5.444 20.731 1.00 32.02 C ATOM 604 CG ASP A 48 -0.813 -5.374 19.257 1.00 43.31 C ATOM 605 OD1 ASP A 48 -0.873 -6.423 18.581 1.00 51.05 O ATOM 606 OD2 ASP A 48 -0.480 -4.270 18.779 1.00 20.21 O1- ATOM 0 H ASP A 48 -3.980 -5.008 21.932 1.00 41.50 H new ATOM 0 HA ASP A 48 -2.690 -6.846 20.168 1.00 71.25 H new ATOM 0 HB2 ASP A 48 -1.203 -4.435 21.140 1.00 32.02 H new ATOM 0 HB3 ASP A 48 -0.372 -5.972 21.264 1.00 32.02 H new ATOM 611 N GLY A 49 -2.867 -8.186 22.241 1.00 72.11 N ATOM 612 CA GLY A 49 -2.855 -9.020 23.428 1.00 24.54 C ATOM 613 C GLY A 49 -2.310 -10.409 23.156 1.00 64.54 C ATOM 614 O GLY A 49 -1.152 -10.562 22.771 1.00 62.11 O ATOM 0 H GLY A 49 -3.223 -8.642 21.401 1.00 72.11 H new ATOM 0 HA2 GLY A 49 -2.251 -8.541 24.199 1.00 24.54 H new ATOM 0 HA3 GLY A 49 -3.868 -9.101 23.821 1.00 24.54 H new ATOM 618 N GLU A 50 -3.147 -11.421 23.359 1.00 52.02 N ATOM 619 CA GLU A 50 -2.741 -12.804 23.136 1.00 15.21 C ATOM 620 C GLU A 50 -3.521 -13.419 21.978 1.00 31.01 C ATOM 621 O GLU A 50 -4.747 -13.336 21.929 1.00 61.11 O ATOM 622 CB GLU A 50 -2.951 -13.632 24.404 1.00 44.30 C ATOM 623 CG GLU A 50 -2.106 -13.171 25.580 1.00 60.44 C ATOM 624 CD GLU A 50 -0.697 -13.729 25.540 1.00 1.31 C ATOM 625 OE1 GLU A 50 0.253 -12.956 25.785 1.00 3.43 O ATOM 626 OE2 GLU A 50 -0.544 -14.937 25.262 1.00 43.11 O1- ATOM 0 H GLU A 50 -4.110 -11.310 23.677 1.00 52.02 H new ATOM 0 HA GLU A 50 -1.681 -12.808 22.881 1.00 15.21 H new ATOM 0 HB2 GLU A 50 -4.003 -13.590 24.685 1.00 44.30 H new ATOM 0 HB3 GLU A 50 -2.720 -14.675 24.189 1.00 44.30 H new ATOM 0 HG2 GLU A 50 -2.061 -12.082 25.586 1.00 60.44 H new ATOM 0 HG3 GLU A 50 -2.587 -13.475 26.510 1.00 60.44 H new ATOM 633 N TRP A 51 -2.799 -14.035 21.048 1.00 22.25 N ATOM 634 CA TRP A 51 -3.423 -14.664 19.889 1.00 3.53 C ATOM 635 C TRP A 51 -3.769 -16.120 20.181 1.00 52.30 C ATOM 636 O TRP A 51 -2.971 -16.854 20.764 1.00 43.35 O ATOM 637 CB TRP A 51 -2.495 -14.581 18.676 1.00 70.20 C ATOM 638 CG TRP A 51 -2.160 -13.175 18.280 1.00 11.21 C ATOM 639 CD1 TRP A 51 -0.990 -12.512 18.522 1.00 21.04 C ATOM 640 CD2 TRP A 51 -3.004 -12.259 17.574 1.00 24.13 C ATOM 641 NE1 TRP A 51 -1.057 -11.239 18.008 1.00 12.23 N ATOM 642 CE2 TRP A 51 -2.281 -11.059 17.421 1.00 72.44 C ATOM 643 CE3 TRP A 51 -4.298 -12.336 17.054 1.00 41.00 C ATOM 644 CZ2 TRP A 51 -2.813 -9.948 16.771 1.00 5.32 C ATOM 645 CZ3 TRP A 51 -4.824 -11.232 16.410 1.00 73.12 C ATOM 646 CH2 TRP A 51 -4.082 -10.052 16.272 1.00 32.25 C ATOM 0 H TRP A 51 -1.782 -14.112 21.074 1.00 22.25 H new ATOM 0 HA TRP A 51 -4.346 -14.127 19.669 1.00 3.53 H new ATOM 0 HB2 TRP A 51 -1.573 -15.119 18.896 1.00 70.20 H new ATOM 0 HB3 TRP A 51 -2.965 -15.086 17.832 1.00 70.20 H new ATOM 0 HD1 TRP A 51 -0.138 -12.927 19.041 1.00 21.04 H new ATOM 0 HE1 TRP A 51 -0.315 -10.541 18.056 1.00 12.23 H new ATOM 0 HE3 TRP A 51 -4.877 -13.242 17.153 1.00 41.00 H new ATOM 0 HZ2 TRP A 51 -2.243 -9.037 16.665 1.00 5.32 H new ATOM 0 HZ3 TRP A 51 -5.825 -11.280 16.006 1.00 73.12 H new ATOM 0 HH2 TRP A 51 -4.521 -9.208 15.761 1.00 32.25 H new ATOM 657 N THR A 52 -4.964 -16.533 19.771 1.00 25.31 N ATOM 658 CA THR A 52 -5.416 -17.902 19.989 1.00 32.12 C ATOM 659 C THR A 52 -5.604 -18.637 18.666 1.00 23.50 C ATOM 660 O THR A 52 -6.179 -18.097 17.721 1.00 42.31 O ATOM 661 CB THR A 52 -6.741 -17.937 20.775 1.00 43.23 C ATOM 662 OG1 THR A 52 -7.739 -17.174 20.088 1.00 31.45 O ATOM 663 CG2 THR A 52 -6.551 -17.385 22.180 1.00 51.40 C ATOM 0 H THR A 52 -5.637 -15.939 19.286 1.00 25.31 H new ATOM 0 HA THR A 52 -4.642 -18.401 20.572 1.00 32.12 H new ATOM 0 HB THR A 52 -7.066 -18.975 20.850 1.00 43.23 H new ATOM 0 HG1 THR A 52 -7.423 -16.254 19.969 1.00 31.45 H new ATOM 0 HG21 THR A 52 -7.500 -17.420 22.716 1.00 51.40 H new ATOM 0 HG22 THR A 52 -5.812 -17.986 22.710 1.00 51.40 H new ATOM 0 HG23 THR A 52 -6.205 -16.353 22.122 1.00 51.40 H new ATOM 671 N TYR A 53 -5.115 -19.870 18.607 1.00 31.12 N ATOM 672 CA TYR A 53 -5.228 -20.679 17.398 1.00 61.23 C ATOM 673 C TYR A 53 -5.880 -22.023 17.701 1.00 61.54 C ATOM 674 O TYR A 53 -5.571 -22.663 18.708 1.00 61.35 O ATOM 675 CB TYR A 53 -3.848 -20.897 16.775 1.00 72.30 C ATOM 676 CG TYR A 53 -3.016 -19.638 16.689 1.00 22.11 C ATOM 677 CD1 TYR A 53 -3.579 -18.437 16.272 1.00 3.50 C ATOM 678 CD2 TYR A 53 -1.668 -19.647 17.023 1.00 13.20 C ATOM 679 CE1 TYR A 53 -2.822 -17.284 16.191 1.00 0.53 C ATOM 680 CE2 TYR A 53 -0.904 -18.499 16.946 1.00 32.52 C ATOM 681 CZ TYR A 53 -1.486 -17.320 16.529 1.00 34.41 C ATOM 682 OH TYR A 53 -0.728 -16.174 16.450 1.00 61.53 O ATOM 0 H TYR A 53 -4.637 -20.332 19.381 1.00 31.12 H new ATOM 0 HA TYR A 53 -5.859 -20.142 16.689 1.00 61.23 H new ATOM 0 HB2 TYR A 53 -3.307 -21.640 17.361 1.00 72.30 H new ATOM 0 HB3 TYR A 53 -3.972 -21.309 15.774 1.00 72.30 H new ATOM 0 HD1 TYR A 53 -4.625 -18.405 16.007 1.00 3.50 H new ATOM 0 HD2 TYR A 53 -1.209 -20.569 17.349 1.00 13.20 H new ATOM 0 HE1 TYR A 53 -3.275 -16.359 15.865 1.00 0.53 H new ATOM 0 HE2 TYR A 53 0.143 -18.524 17.211 1.00 32.52 H new ATOM 0 HH TYR A 53 0.192 -16.371 16.724 1.00 61.53 H new ATOM 692 N ASP A 54 -6.783 -22.447 16.824 1.00 22.23 N ATOM 693 CA ASP A 54 -7.479 -23.717 16.996 1.00 11.23 C ATOM 694 C ASP A 54 -7.743 -24.379 15.647 1.00 75.11 C ATOM 695 O ASP A 54 -8.475 -23.843 14.814 1.00 25.21 O ATOM 696 CB ASP A 54 -8.799 -23.503 17.739 1.00 12.50 C ATOM 697 CG ASP A 54 -8.592 -22.973 19.144 1.00 24.30 C ATOM 698 OD1 ASP A 54 -8.833 -21.767 19.365 1.00 51.42 O ATOM 699 OD2 ASP A 54 -8.190 -23.763 20.024 1.00 52.31 O1- ATOM 0 H ASP A 54 -7.050 -21.930 15.986 1.00 22.23 H new ATOM 0 HA ASP A 54 -6.841 -24.376 17.586 1.00 11.23 H new ATOM 0 HB2 ASP A 54 -9.420 -22.804 17.178 1.00 12.50 H new ATOM 0 HB3 ASP A 54 -9.343 -24.446 17.786 1.00 12.50 H new ATOM 704 N ASP A 55 -7.141 -25.545 15.438 1.00 61.14 N ATOM 705 CA ASP A 55 -7.310 -26.280 14.190 1.00 15.41 C ATOM 706 C ASP A 55 -8.639 -27.030 14.178 1.00 54.22 C ATOM 707 O ASP A 55 -9.208 -27.286 13.117 1.00 53.13 O ATOM 708 CB ASP A 55 -6.155 -27.260 13.990 1.00 72.40 C ATOM 709 CG ASP A 55 -5.405 -27.017 12.696 1.00 40.24 C ATOM 710 OD1 ASP A 55 -4.259 -26.524 12.757 1.00 60.04 O ATOM 711 OD2 ASP A 55 -5.963 -27.319 11.620 1.00 31.01 O1- ATOM 0 H ASP A 55 -6.532 -26.001 16.117 1.00 61.14 H new ATOM 0 HA ASP A 55 -7.311 -25.561 13.370 1.00 15.41 H new ATOM 0 HB2 ASP A 55 -5.463 -27.177 14.828 1.00 72.40 H new ATOM 0 HB3 ASP A 55 -6.542 -28.279 13.996 1.00 72.40 H new ATOM 716 N ALA A 56 -9.126 -27.381 15.363 1.00 41.02 N ATOM 717 CA ALA A 56 -10.387 -28.100 15.488 1.00 35.42 C ATOM 718 C ALA A 56 -11.555 -27.250 15.002 1.00 70.40 C ATOM 719 O ALA A 56 -12.339 -27.677 14.154 1.00 45.11 O ATOM 720 CB ALA A 56 -10.609 -28.531 16.931 1.00 42.53 C ATOM 0 H ALA A 56 -8.666 -27.179 16.251 1.00 41.02 H new ATOM 0 HA ALA A 56 -10.333 -28.989 14.859 1.00 35.42 H new ATOM 0 HB1 ALA A 56 -11.555 -29.067 17.009 1.00 42.53 H new ATOM 0 HB2 ALA A 56 -9.795 -29.184 17.245 1.00 42.53 H new ATOM 0 HB3 ALA A 56 -10.636 -27.651 17.573 1.00 42.53 H new ATOM 726 N THR A 57 -11.669 -26.042 15.547 1.00 30.04 N ATOM 727 CA THR A 57 -12.743 -25.131 15.171 1.00 23.02 C ATOM 728 C THR A 57 -12.327 -24.243 14.005 1.00 43.21 C ATOM 729 O THR A 57 -13.172 -23.692 13.297 1.00 51.43 O ATOM 730 CB THR A 57 -13.166 -24.242 16.355 1.00 64.35 C ATOM 731 OG1 THR A 57 -14.181 -23.321 15.938 1.00 15.34 O ATOM 732 CG2 THR A 57 -11.974 -23.473 16.907 1.00 2.22 C ATOM 0 H THR A 57 -11.030 -25.672 16.251 1.00 30.04 H new ATOM 0 HA THR A 57 -13.590 -25.748 14.870 1.00 23.02 H new ATOM 0 HB THR A 57 -13.560 -24.886 17.141 1.00 64.35 H new ATOM 0 HG1 THR A 57 -13.761 -22.529 15.541 1.00 15.34 H new ATOM 0 HG21 THR A 57 -12.297 -22.852 17.742 1.00 2.22 H new ATOM 0 HG22 THR A 57 -11.215 -24.176 17.250 1.00 2.22 H new ATOM 0 HG23 THR A 57 -11.556 -22.840 16.125 1.00 2.22 H new ATOM 740 N LYS A 58 -11.020 -24.106 13.808 1.00 5.52 N ATOM 741 CA LYS A 58 -10.490 -23.285 12.726 1.00 43.24 C ATOM 742 C LYS A 58 -10.929 -21.831 12.880 1.00 1.52 C ATOM 743 O LYS A 58 -11.445 -21.224 11.941 1.00 61.54 O ATOM 744 CB LYS A 58 -10.955 -23.827 11.372 1.00 22.53 C ATOM 745 CG LYS A 58 -10.638 -25.298 11.166 1.00 4.02 C ATOM 746 CD LYS A 58 -9.180 -25.507 10.794 1.00 42.13 C ATOM 747 CE LYS A 58 -8.910 -25.106 9.351 1.00 42.34 C ATOM 748 NZ LYS A 58 -9.348 -26.157 8.391 1.00 70.32 N1+ ATOM 0 H LYS A 58 -10.308 -24.554 14.385 1.00 5.52 H new ATOM 0 HA LYS A 58 -9.402 -23.325 12.773 1.00 43.24 H new ATOM 0 HB2 LYS A 58 -12.031 -23.679 11.281 1.00 22.53 H new ATOM 0 HB3 LYS A 58 -10.485 -23.248 10.577 1.00 22.53 H new ATOM 0 HG2 LYS A 58 -10.865 -25.851 12.077 1.00 4.02 H new ATOM 0 HG3 LYS A 58 -11.276 -25.702 10.380 1.00 4.02 H new ATOM 0 HD2 LYS A 58 -8.546 -24.922 11.460 1.00 42.13 H new ATOM 0 HD3 LYS A 58 -8.913 -26.554 10.938 1.00 42.13 H new ATOM 0 HE2 LYS A 58 -9.429 -24.173 9.130 1.00 42.34 H new ATOM 0 HE3 LYS A 58 -7.845 -24.916 9.220 1.00 42.34 H new ATOM 0 HZ1 LYS A 58 -9.147 -25.845 7.419 1.00 70.32 H new ATOM 0 HZ2 LYS A 58 -8.834 -27.040 8.585 1.00 70.32 H new ATOM 0 HZ3 LYS A 58 -10.370 -26.320 8.497 1.00 70.32 H new ATOM 762 N THR A 59 -10.719 -21.278 14.071 1.00 13.45 N ATOM 763 CA THR A 59 -11.091 -19.898 14.348 1.00 21.01 C ATOM 764 C THR A 59 -9.990 -19.173 15.113 1.00 11.23 C ATOM 765 O THR A 59 -9.251 -19.785 15.886 1.00 63.41 O ATOM 766 CB THR A 59 -12.400 -19.820 15.158 1.00 70.22 C ATOM 767 OG1 THR A 59 -13.390 -20.672 14.573 1.00 72.43 O ATOM 768 CG2 THR A 59 -12.920 -18.392 15.210 1.00 64.22 C ATOM 0 H THR A 59 -10.293 -21.766 14.859 1.00 13.45 H new ATOM 0 HA THR A 59 -11.239 -19.412 13.384 1.00 21.01 H new ATOM 0 HB THR A 59 -12.192 -20.151 16.175 1.00 70.22 H new ATOM 0 HG1 THR A 59 -14.218 -20.618 15.095 1.00 72.43 H new ATOM 0 HG21 THR A 59 -13.844 -18.362 15.787 1.00 64.22 H new ATOM 0 HG22 THR A 59 -12.176 -17.751 15.683 1.00 64.22 H new ATOM 0 HG23 THR A 59 -13.113 -18.038 14.197 1.00 64.22 H new ATOM 776 N PHE A 60 -9.884 -17.866 14.895 1.00 40.21 N ATOM 777 CA PHE A 60 -8.871 -17.059 15.564 1.00 72.32 C ATOM 778 C PHE A 60 -9.518 -16.039 16.496 1.00 20.51 C ATOM 779 O PHE A 60 -10.645 -15.598 16.268 1.00 43.12 O ATOM 780 CB PHE A 60 -7.996 -16.343 14.534 1.00 21.54 C ATOM 781 CG PHE A 60 -7.029 -17.253 13.833 1.00 54.41 C ATOM 782 CD1 PHE A 60 -5.663 -17.069 13.970 1.00 24.42 C ATOM 783 CD2 PHE A 60 -7.486 -18.291 13.036 1.00 32.55 C ATOM 784 CE1 PHE A 60 -4.769 -17.905 13.326 1.00 25.12 C ATOM 785 CE2 PHE A 60 -6.597 -19.130 12.392 1.00 70.10 C ATOM 786 CZ PHE A 60 -5.237 -18.937 12.535 1.00 54.13 C ATOM 0 H PHE A 60 -10.488 -17.344 14.260 1.00 40.21 H new ATOM 0 HA PHE A 60 -8.246 -17.725 16.160 1.00 72.32 H new ATOM 0 HB2 PHE A 60 -8.637 -15.867 13.792 1.00 21.54 H new ATOM 0 HB3 PHE A 60 -7.440 -15.548 15.031 1.00 21.54 H new ATOM 0 HD1 PHE A 60 -5.292 -16.264 14.587 1.00 24.42 H new ATOM 0 HD2 PHE A 60 -8.548 -18.446 12.917 1.00 32.55 H new ATOM 0 HE1 PHE A 60 -3.706 -17.751 13.441 1.00 25.12 H new ATOM 0 HE2 PHE A 60 -6.966 -19.937 11.776 1.00 70.10 H new ATOM 0 HZ PHE A 60 -4.541 -19.591 12.030 1.00 54.13 H new ATOM 796 N THR A 61 -8.797 -15.668 17.551 1.00 13.13 N ATOM 797 CA THR A 61 -9.300 -14.702 18.519 1.00 24.22 C ATOM 798 C THR A 61 -8.155 -13.969 19.210 1.00 31.40 C ATOM 799 O THR A 61 -7.003 -14.399 19.145 1.00 13.31 O ATOM 800 CB THR A 61 -10.179 -15.381 19.586 1.00 2.14 C ATOM 801 OG1 THR A 61 -10.864 -16.502 19.016 1.00 63.12 O ATOM 802 CG2 THR A 61 -11.190 -14.399 20.160 1.00 33.02 C ATOM 0 H THR A 61 -7.863 -16.023 17.756 1.00 13.13 H new ATOM 0 HA THR A 61 -9.905 -13.984 17.965 1.00 24.22 H new ATOM 0 HB THR A 61 -9.532 -15.724 20.393 1.00 2.14 H new ATOM 0 HG1 THR A 61 -11.419 -16.929 19.701 1.00 63.12 H new ATOM 0 HG21 THR A 61 -11.799 -14.902 20.911 1.00 33.02 H new ATOM 0 HG22 THR A 61 -10.664 -13.562 20.620 1.00 33.02 H new ATOM 0 HG23 THR A 61 -11.832 -14.029 19.361 1.00 33.02 H new ATOM 810 N ILE A 62 -8.480 -12.863 19.870 1.00 1.52 N ATOM 811 CA ILE A 62 -7.478 -12.073 20.574 1.00 70.34 C ATOM 812 C ILE A 62 -8.011 -11.577 21.913 1.00 43.52 C ATOM 813 O ILE A 62 -9.080 -10.967 21.983 1.00 0.25 O ATOM 814 CB ILE A 62 -7.024 -10.864 19.736 1.00 1.43 C ATOM 815 CG1 ILE A 62 -5.977 -10.050 20.500 1.00 62.02 C ATOM 816 CG2 ILE A 62 -8.217 -9.993 19.372 1.00 21.42 C ATOM 817 CD1 ILE A 62 -5.219 -9.071 19.630 1.00 54.41 C ATOM 0 H ILE A 62 -9.429 -12.494 19.932 1.00 1.52 H new ATOM 0 HA ILE A 62 -6.623 -12.728 20.745 1.00 70.34 H new ATOM 0 HB ILE A 62 -6.571 -11.230 18.814 1.00 1.43 H new ATOM 0 HG12 ILE A 62 -6.470 -9.503 21.304 1.00 62.02 H new ATOM 0 HG13 ILE A 62 -5.268 -10.733 20.967 1.00 62.02 H new ATOM 0 HG21 ILE A 62 -7.879 -9.143 18.780 1.00 21.42 H new ATOM 0 HG22 ILE A 62 -8.931 -10.578 18.793 1.00 21.42 H new ATOM 0 HG23 ILE A 62 -8.696 -9.633 20.283 1.00 21.42 H new ATOM 0 HD11 ILE A 62 -4.494 -8.529 20.238 1.00 54.41 H new ATOM 0 HD12 ILE A 62 -4.698 -9.613 18.841 1.00 54.41 H new ATOM 0 HD13 ILE A 62 -5.918 -8.364 19.183 1.00 54.41 H new ATOM 829 N THR A 63 -7.260 -11.839 22.978 1.00 50.32 N ATOM 830 CA THR A 63 -7.656 -11.420 24.316 1.00 71.11 C ATOM 831 C THR A 63 -6.813 -10.244 24.796 1.00 75.02 C ATOM 832 O THR A 63 -5.584 -10.296 24.763 1.00 71.14 O ATOM 833 CB THR A 63 -7.529 -12.574 25.329 1.00 34.12 C ATOM 834 OG1 THR A 63 -6.467 -13.452 24.939 1.00 3.13 O ATOM 835 CG2 THR A 63 -8.830 -13.355 25.425 1.00 12.23 C ATOM 0 H THR A 63 -6.373 -12.340 22.939 1.00 50.32 H new ATOM 0 HA THR A 63 -8.701 -11.115 24.254 1.00 71.11 H new ATOM 0 HB THR A 63 -7.307 -12.148 26.307 1.00 34.12 H new ATOM 0 HG1 THR A 63 -6.391 -14.182 25.588 1.00 3.13 H new ATOM 0 HG21 THR A 63 -8.716 -14.164 26.146 1.00 12.23 H new ATOM 0 HG22 THR A 63 -9.630 -12.690 25.749 1.00 12.23 H new ATOM 0 HG23 THR A 63 -9.077 -13.771 24.448 1.00 12.23 H new ATOM 843 N GLU A 64 -7.482 -9.185 25.241 1.00 0.03 N ATOM 844 CA GLU A 64 -6.792 -7.995 25.727 1.00 64.34 C ATOM 845 C GLU A 64 -7.640 -7.257 26.757 1.00 63.24 C ATOM 846 O GLU A 64 -8.840 -7.503 26.879 1.00 41.45 O ATOM 847 CB GLU A 64 -6.456 -7.061 24.562 1.00 40.12 C ATOM 848 CG GLU A 64 -5.712 -5.805 24.984 1.00 63.30 C ATOM 849 CD GLU A 64 -4.226 -6.042 25.170 1.00 22.21 C ATOM 850 OE1 GLU A 64 -3.449 -5.074 25.029 1.00 64.13 O ATOM 851 OE2 GLU A 64 -3.840 -7.195 25.455 1.00 35.24 O1- ATOM 0 H GLU A 64 -8.500 -9.126 25.275 1.00 0.03 H new ATOM 0 HA GLU A 64 -5.866 -8.314 26.206 1.00 64.34 H new ATOM 0 HB2 GLU A 64 -5.852 -7.604 23.835 1.00 40.12 H new ATOM 0 HB3 GLU A 64 -7.380 -6.774 24.059 1.00 40.12 H new ATOM 0 HG2 GLU A 64 -5.861 -5.029 24.233 1.00 63.30 H new ATOM 0 HG3 GLU A 64 -6.136 -5.432 25.916 1.00 63.30 H new TER 858 GLU A 64