USER MOD reduce.3.24.130724 H: found=0, std=0, add=495, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 489 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 23 ASN : amide:sc= -1.27 X(o=-7.7,f=-7.4!) USER MOD Set 1.2: A 43 GLN : amide:sc= -3.17 K(o=-7.7,f=-4.1) USER MOD Set 1.3: A 44 ASN : amide:sc= -2.3 K(o=-7.7,f=-5.4!) USER MOD Set 1.4: A 47 HIS : no HD1:sc= -0.99 K(o=-7.7,f=-6.2) USER MOD Set 2.1: A 19 HIS : no HD1:sc= -2.14 K(o=-2.3,f=-1.6) USER MOD Set 2.2: A 49 LYS NZ :NH3+ 126:sc= -0.208 (180deg=0) USER MOD Single : A 1 VAL N :NH3+ 168:sc= -0.141 (180deg=-0.499) USER MOD Single : A 5 SER OG : rot 135:sc= 0.108 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 HIS : no HD1:sc= -0.185 K(o=-0.19,f=-1.1) USER MOD Single : A 38 SER OG : rot 68:sc= 0.323 USER MOD Single : A 39 LYS NZ :NH3+ 151:sc= -0.465 (180deg=-1.57!) USER MOD Single : A 40 TYR OH : rot 120:sc= -0.939 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 THR OG1 : rot -140:sc= -0.673 USER MOD Single : A 54 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 ASN : amide:sc= -0.0405 X(o=-0.04,f=-0.04) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -3.564 -4.961 1.782 1.00 30.43 N ATOM 2 CA VAL A 1 -3.296 -4.435 3.115 1.00 0.42 C ATOM 3 C VAL A 1 -4.101 -5.180 4.173 1.00 35.31 C ATOM 4 O VAL A 1 -5.145 -5.771 3.893 1.00 65.34 O ATOM 5 CB VAL A 1 -3.623 -2.932 3.201 1.00 14.01 C ATOM 6 CG1 VAL A 1 -2.521 -2.107 2.554 1.00 32.31 C ATOM 7 CG2 VAL A 1 -4.968 -2.642 2.552 1.00 73.21 C ATOM 0 H1 VAL A 1 -3.169 -4.316 1.068 1.00 30.43 H new ATOM 0 H2 VAL A 1 -3.124 -5.898 1.684 1.00 30.43 H new ATOM 0 H3 VAL A 1 -4.591 -5.045 1.642 1.00 30.43 H new ATOM 0 HA VAL A 1 -2.232 -4.580 3.304 1.00 0.42 H new ATOM 0 HB VAL A 1 -3.684 -2.651 4.252 1.00 14.01 H new ATOM 0 HG11 VAL A 1 -2.770 -1.048 2.625 1.00 32.31 H new ATOM 0 HG12 VAL A 1 -1.578 -2.293 3.068 1.00 32.31 H new ATOM 0 HG13 VAL A 1 -2.424 -2.388 1.505 1.00 32.31 H new ATOM 0 HG21 VAL A 1 -5.183 -1.576 2.622 1.00 73.21 H new ATOM 0 HG22 VAL A 1 -4.937 -2.938 1.503 1.00 73.21 H new ATOM 0 HG23 VAL A 1 -5.748 -3.204 3.065 1.00 73.21 H new ATOM 17 N PRO A 2 -3.608 -5.153 5.420 1.00 34.42 N ATOM 18 CA PRO A 2 -4.267 -5.821 6.547 1.00 73.25 C ATOM 19 C PRO A 2 -5.572 -5.138 6.943 1.00 61.53 C ATOM 20 O PRO A 2 -5.608 -3.929 7.168 1.00 42.45 O ATOM 21 CB PRO A 2 -3.240 -5.708 7.676 1.00 72.21 C ATOM 22 CG PRO A 2 -2.426 -4.510 7.329 1.00 62.12 C ATOM 23 CD PRO A 2 -2.370 -4.468 5.827 1.00 61.33 C ATOM 0 HA PRO A 2 -4.545 -6.847 6.307 1.00 73.25 H new ATOM 0 HB2 PRO A 2 -3.727 -5.589 8.644 1.00 72.21 H new ATOM 0 HB3 PRO A 2 -2.621 -6.603 7.739 1.00 72.21 H new ATOM 0 HG2 PRO A 2 -2.878 -3.602 7.728 1.00 62.12 H new ATOM 0 HG3 PRO A 2 -1.425 -4.582 7.755 1.00 62.12 H new ATOM 0 HD2 PRO A 2 -2.336 -3.444 5.455 1.00 61.33 H new ATOM 0 HD3 PRO A 2 -1.485 -4.976 5.444 1.00 61.33 H new ATOM 31 N VAL A 3 -6.643 -5.922 7.027 1.00 44.32 N ATOM 32 CA VAL A 3 -7.950 -5.393 7.398 1.00 43.44 C ATOM 33 C VAL A 3 -8.784 -6.445 8.118 1.00 34.23 C ATOM 34 O VAL A 3 -8.821 -7.607 7.715 1.00 43.11 O ATOM 35 CB VAL A 3 -8.725 -4.896 6.163 1.00 42.41 C ATOM 36 CG1 VAL A 3 -10.095 -4.372 6.567 1.00 24.22 C ATOM 37 CG2 VAL A 3 -7.930 -3.824 5.431 1.00 33.42 C ATOM 0 H VAL A 3 -6.631 -6.925 6.843 1.00 44.32 H new ATOM 0 HA VAL A 3 -7.773 -4.553 8.069 1.00 43.44 H new ATOM 0 HB VAL A 3 -8.870 -5.736 5.484 1.00 42.41 H new ATOM 0 HG11 VAL A 3 -10.628 -4.025 5.681 1.00 24.22 H new ATOM 0 HG12 VAL A 3 -10.664 -5.170 7.043 1.00 24.22 H new ATOM 0 HG13 VAL A 3 -9.976 -3.544 7.266 1.00 24.22 H new ATOM 0 HG21 VAL A 3 -8.492 -3.484 4.561 1.00 33.42 H new ATOM 0 HG22 VAL A 3 -7.753 -2.982 6.100 1.00 33.42 H new ATOM 0 HG23 VAL A 3 -6.975 -4.237 5.107 1.00 33.42 H new ATOM 47 N GLY A 4 -9.456 -6.030 9.188 1.00 5.24 N ATOM 48 CA GLY A 4 -10.282 -6.949 9.949 1.00 62.12 C ATOM 49 C GLY A 4 -11.728 -6.940 9.494 1.00 21.45 C ATOM 50 O GLY A 4 -12.634 -7.217 10.280 1.00 12.23 O ATOM 0 H GLY A 4 -9.443 -5.073 9.541 1.00 5.24 H new ATOM 0 HA2 GLY A 4 -9.880 -7.958 9.854 1.00 62.12 H new ATOM 0 HA3 GLY A 4 -10.235 -6.686 11.006 1.00 62.12 H new ATOM 54 N SER A 5 -11.945 -6.621 8.223 1.00 51.42 N ATOM 55 CA SER A 5 -13.292 -6.571 7.666 1.00 31.43 C ATOM 56 C SER A 5 -14.189 -5.656 8.494 1.00 3.30 C ATOM 57 O SER A 5 -15.405 -5.838 8.542 1.00 14.20 O ATOM 58 CB SER A 5 -13.894 -7.977 7.608 1.00 52.42 C ATOM 59 OG SER A 5 -14.294 -8.306 6.289 1.00 50.43 O ATOM 0 H SER A 5 -11.205 -6.393 7.559 1.00 51.42 H new ATOM 0 HA SER A 5 -13.226 -6.168 6.655 1.00 31.43 H new ATOM 0 HB2 SER A 5 -13.163 -8.704 7.962 1.00 52.42 H new ATOM 0 HB3 SER A 5 -14.752 -8.037 8.277 1.00 52.42 H new ATOM 0 HG SER A 5 -13.995 -9.214 6.073 1.00 50.43 H new ATOM 65 N ASP A 6 -13.579 -4.671 9.144 1.00 25.02 N ATOM 66 CA ASP A 6 -14.320 -3.725 9.970 1.00 72.01 C ATOM 67 C ASP A 6 -13.732 -2.323 9.851 1.00 3.45 C ATOM 68 O ASP A 6 -13.927 -1.480 10.728 1.00 52.33 O ATOM 69 CB ASP A 6 -14.310 -4.174 11.432 1.00 61.11 C ATOM 70 CG ASP A 6 -15.477 -5.083 11.767 1.00 45.43 C ATOM 71 OD1 ASP A 6 -15.594 -6.153 11.135 1.00 35.21 O ATOM 72 OD2 ASP A 6 -16.272 -4.723 12.660 1.00 51.32 O ATOM 0 H ASP A 6 -12.573 -4.507 9.115 1.00 25.02 H new ATOM 0 HA ASP A 6 -15.350 -3.699 9.614 1.00 72.01 H new ATOM 0 HB2 ASP A 6 -13.376 -4.694 11.643 1.00 61.11 H new ATOM 0 HB3 ASP A 6 -14.339 -3.297 12.079 1.00 61.11 H new ATOM 77 N CYS A 7 -13.009 -2.080 8.763 1.00 54.40 N ATOM 78 CA CYS A 7 -12.391 -0.780 8.530 1.00 65.44 C ATOM 79 C CYS A 7 -12.191 -0.533 7.037 1.00 15.10 C ATOM 80 O CYS A 7 -12.034 -1.472 6.258 1.00 21.31 O ATOM 81 CB CYS A 7 -11.047 -0.695 9.256 1.00 45.53 C ATOM 82 SG CYS A 7 -10.336 0.982 9.308 1.00 24.13 S ATOM 0 H CYS A 7 -12.837 -2.766 8.029 1.00 54.40 H new ATOM 0 HA CYS A 7 -13.058 -0.012 8.922 1.00 65.44 H new ATOM 0 HB2 CYS A 7 -11.174 -1.056 10.277 1.00 45.53 H new ATOM 0 HB3 CYS A 7 -10.339 -1.364 8.767 1.00 45.53 H new ATOM 87 N GLU A 8 -12.200 0.738 6.647 1.00 1.02 N ATOM 88 CA GLU A 8 -12.021 1.108 5.248 1.00 1.43 C ATOM 89 C GLU A 8 -10.738 1.912 5.058 1.00 3.22 C ATOM 90 O GLU A 8 -10.691 3.120 5.293 1.00 32.23 O ATOM 91 CB GLU A 8 -13.221 1.919 4.755 1.00 72.14 C ATOM 92 CG GLU A 8 -13.036 2.493 3.360 1.00 60.21 C ATOM 93 CD GLU A 8 -14.340 2.597 2.594 1.00 74.42 C ATOM 94 OE1 GLU A 8 -14.816 1.559 2.088 1.00 51.04 O ATOM 95 OE2 GLU A 8 -14.886 3.716 2.501 1.00 44.40 O ATOM 0 H GLU A 8 -12.329 1.528 7.279 1.00 1.02 H new ATOM 0 HA GLU A 8 -11.945 0.191 4.663 1.00 1.43 H new ATOM 0 HB2 GLU A 8 -14.106 1.283 4.763 1.00 72.14 H new ATOM 0 HB3 GLU A 8 -13.409 2.735 5.453 1.00 72.14 H new ATOM 0 HG2 GLU A 8 -12.583 3.482 3.435 1.00 60.21 H new ATOM 0 HG3 GLU A 8 -12.341 1.866 2.802 1.00 60.21 H new ATOM 102 N PRO A 9 -9.670 1.227 4.623 1.00 50.14 N ATOM 103 CA PRO A 9 -8.366 1.856 4.391 1.00 13.22 C ATOM 104 C PRO A 9 -8.380 2.792 3.187 1.00 22.12 C ATOM 105 O PRO A 9 -8.448 2.346 2.042 1.00 62.24 O ATOM 106 CB PRO A 9 -7.439 0.666 4.133 1.00 0.02 C ATOM 107 CG PRO A 9 -8.336 -0.410 3.625 1.00 45.54 C ATOM 108 CD PRO A 9 -9.653 -0.214 4.322 1.00 34.30 C ATOM 0 HA PRO A 9 -8.058 2.479 5.231 1.00 13.22 H new ATOM 0 HB2 PRO A 9 -6.668 0.916 3.404 1.00 0.02 H new ATOM 0 HB3 PRO A 9 -6.928 0.357 5.045 1.00 0.02 H new ATOM 0 HG2 PRO A 9 -8.453 -0.342 2.543 1.00 45.54 H new ATOM 0 HG3 PRO A 9 -7.924 -1.396 3.840 1.00 45.54 H new ATOM 0 HD2 PRO A 9 -10.490 -0.501 3.686 1.00 34.30 H new ATOM 0 HD3 PRO A 9 -9.721 -0.815 5.229 1.00 34.30 H new ATOM 116 N LYS A 10 -8.314 4.092 3.453 1.00 30.03 N ATOM 117 CA LYS A 10 -8.317 5.092 2.392 1.00 23.20 C ATOM 118 C LYS A 10 -7.717 6.406 2.881 1.00 2.12 C ATOM 119 O LYS A 10 -8.006 7.473 2.337 1.00 22.23 O ATOM 120 CB LYS A 10 -9.742 5.326 1.888 1.00 54.24 C ATOM 121 CG LYS A 10 -9.855 5.355 0.373 1.00 22.42 C ATOM 122 CD LYS A 10 -11.257 5.732 -0.075 1.00 21.11 C ATOM 123 CE LYS A 10 -11.267 6.232 -1.511 1.00 73.45 C ATOM 124 NZ LYS A 10 -12.647 6.537 -1.983 1.00 24.44 N ATOM 0 H LYS A 10 -8.258 4.478 4.395 1.00 30.03 H new ATOM 0 HA LYS A 10 -7.705 4.717 1.572 1.00 23.20 H new ATOM 0 HB2 LYS A 10 -10.390 4.540 2.277 1.00 54.24 H new ATOM 0 HB3 LYS A 10 -10.110 6.270 2.289 1.00 54.24 H new ATOM 0 HG2 LYS A 10 -9.138 6.069 -0.032 1.00 22.42 H new ATOM 0 HG3 LYS A 10 -9.594 4.377 -0.031 1.00 22.42 H new ATOM 0 HD2 LYS A 10 -11.914 4.867 0.015 1.00 21.11 H new ATOM 0 HD3 LYS A 10 -11.655 6.504 0.583 1.00 21.11 H new ATOM 0 HE2 LYS A 10 -10.651 7.128 -1.588 1.00 73.45 H new ATOM 0 HE3 LYS A 10 -10.819 5.480 -2.160 1.00 73.45 H new ATOM 0 HZ1 LYS A 10 -12.611 6.875 -2.966 1.00 24.44 H new ATOM 0 HZ2 LYS A 10 -13.229 5.676 -1.934 1.00 24.44 H new ATOM 0 HZ3 LYS A 10 -13.066 7.273 -1.379 1.00 24.44 H new ATOM 138 N LEU A 11 -6.880 6.323 3.909 1.00 24.52 N ATOM 139 CA LEU A 11 -6.237 7.506 4.471 1.00 71.31 C ATOM 140 C LEU A 11 -5.319 7.129 5.629 1.00 64.32 C ATOM 141 O LEU A 11 -5.782 6.805 6.723 1.00 1.50 O ATOM 142 CB LEU A 11 -7.292 8.506 4.947 1.00 73.13 C ATOM 143 CG LEU A 11 -7.057 9.966 4.558 1.00 61.23 C ATOM 144 CD1 LEU A 11 -5.747 10.470 5.143 1.00 22.41 C ATOM 145 CD2 LEU A 11 -7.062 10.122 3.044 1.00 21.10 C ATOM 0 H LEU A 11 -6.630 5.448 4.371 1.00 24.52 H new ATOM 0 HA LEU A 11 -5.634 7.967 3.689 1.00 71.31 H new ATOM 0 HB2 LEU A 11 -8.260 8.197 4.553 1.00 73.13 H new ATOM 0 HB3 LEU A 11 -7.356 8.446 6.033 1.00 73.13 H new ATOM 0 HG LEU A 11 -7.869 10.566 4.968 1.00 61.23 H new ATOM 0 HD11 LEU A 11 -5.597 11.511 4.856 1.00 22.41 H new ATOM 0 HD12 LEU A 11 -5.781 10.395 6.230 1.00 22.41 H new ATOM 0 HD13 LEU A 11 -4.923 9.866 4.763 1.00 22.41 H new ATOM 0 HD21 LEU A 11 -6.893 11.167 2.785 1.00 21.10 H new ATOM 0 HD22 LEU A 11 -6.271 9.509 2.612 1.00 21.10 H new ATOM 0 HD23 LEU A 11 -8.026 9.801 2.648 1.00 21.10 H new ATOM 157 N CYS A 12 -4.014 7.174 5.381 1.00 1.33 N ATOM 158 CA CYS A 12 -3.029 6.840 6.403 1.00 71.42 C ATOM 159 C CYS A 12 -1.652 7.381 6.029 1.00 13.44 C ATOM 160 O CYS A 12 -1.487 8.029 4.995 1.00 4.43 O ATOM 161 CB CYS A 12 -2.958 5.323 6.595 1.00 43.43 C ATOM 162 SG CYS A 12 -2.232 4.429 5.184 1.00 61.34 S ATOM 0 H CYS A 12 -3.614 7.439 4.481 1.00 1.33 H new ATOM 0 HA CYS A 12 -3.341 7.305 7.339 1.00 71.42 H new ATOM 0 HB2 CYS A 12 -2.372 5.108 7.488 1.00 43.43 H new ATOM 0 HB3 CYS A 12 -3.964 4.943 6.774 1.00 43.43 H new ATOM 167 N THR A 13 -0.666 7.111 6.879 1.00 42.43 N ATOM 168 CA THR A 13 0.696 7.572 6.640 1.00 62.35 C ATOM 169 C THR A 13 1.681 6.409 6.661 1.00 25.35 C ATOM 170 O THR A 13 1.538 5.477 7.452 1.00 25.15 O ATOM 171 CB THR A 13 1.128 8.616 7.686 1.00 24.34 C ATOM 172 OG1 THR A 13 0.187 8.647 8.765 1.00 53.03 O ATOM 173 CG2 THR A 13 1.236 9.998 7.060 1.00 71.30 C ATOM 0 H THR A 13 -0.785 6.576 7.739 1.00 42.43 H new ATOM 0 HA THR A 13 0.705 8.034 5.653 1.00 62.35 H new ATOM 0 HB THR A 13 2.108 8.331 8.068 1.00 24.34 H new ATOM 0 HG1 THR A 13 0.470 9.312 9.427 1.00 53.03 H new ATOM 0 HG21 THR A 13 1.543 10.718 7.819 1.00 71.30 H new ATOM 0 HG22 THR A 13 1.975 9.978 6.259 1.00 71.30 H new ATOM 0 HG23 THR A 13 0.268 10.290 6.653 1.00 71.30 H new ATOM 181 N MET A 14 2.682 6.470 5.789 1.00 53.14 N ATOM 182 CA MET A 14 3.692 5.422 5.710 1.00 23.30 C ATOM 183 C MET A 14 4.781 5.637 6.756 1.00 24.11 C ATOM 184 O MET A 14 5.030 6.764 7.185 1.00 54.04 O ATOM 185 CB MET A 14 4.312 5.385 4.312 1.00 61.22 C ATOM 186 CG MET A 14 5.280 6.527 4.046 1.00 74.34 C ATOM 187 SD MET A 14 7.004 6.035 4.236 1.00 72.32 S ATOM 188 CE MET A 14 7.769 6.962 2.908 1.00 11.32 C ATOM 0 H MET A 14 2.815 7.235 5.127 1.00 53.14 H new ATOM 0 HA MET A 14 3.205 4.467 5.909 1.00 23.30 H new ATOM 0 HB2 MET A 14 4.835 4.438 4.180 1.00 61.22 H new ATOM 0 HB3 MET A 14 3.515 5.415 3.569 1.00 61.22 H new ATOM 0 HG2 MET A 14 5.123 6.903 3.035 1.00 74.34 H new ATOM 0 HG3 MET A 14 5.063 7.348 4.729 1.00 74.34 H new ATOM 0 HE1 MET A 14 8.840 6.762 2.895 1.00 11.32 H new ATOM 0 HE2 MET A 14 7.332 6.661 1.956 1.00 11.32 H new ATOM 0 HE3 MET A 14 7.600 8.028 3.064 1.00 11.32 H new ATOM 198 N ASP A 15 5.427 4.550 7.163 1.00 25.22 N ATOM 199 CA ASP A 15 6.491 4.620 8.159 1.00 53.22 C ATOM 200 C ASP A 15 7.134 3.252 8.365 1.00 54.22 C ATOM 201 O ASP A 15 6.696 2.256 7.788 1.00 21.52 O ATOM 202 CB ASP A 15 5.941 5.144 9.486 1.00 4.45 C ATOM 203 CG ASP A 15 6.996 5.861 10.307 1.00 51.02 C ATOM 204 OD1 ASP A 15 8.136 6.000 9.817 1.00 43.15 O ATOM 205 OD2 ASP A 15 6.681 6.284 11.439 1.00 73.54 O ATOM 0 H ASP A 15 5.233 3.610 6.819 1.00 25.22 H new ATOM 0 HA ASP A 15 7.253 5.308 7.793 1.00 53.22 H new ATOM 0 HB2 ASP A 15 5.113 5.825 9.289 1.00 4.45 H new ATOM 0 HB3 ASP A 15 5.539 4.312 10.063 1.00 4.45 H new ATOM 210 N LEU A 16 8.175 3.212 9.189 1.00 34.41 N ATOM 211 CA LEU A 16 8.879 1.966 9.471 1.00 63.22 C ATOM 212 C LEU A 16 8.611 1.499 10.898 1.00 2.20 C ATOM 213 O LEU A 16 9.539 1.197 11.648 1.00 3.24 O ATOM 214 CB LEU A 16 10.383 2.147 9.255 1.00 12.55 C ATOM 215 CG LEU A 16 10.805 2.686 7.888 1.00 12.10 C ATOM 216 CD1 LEU A 16 11.815 3.812 8.046 1.00 21.33 C ATOM 217 CD2 LEU A 16 11.378 1.569 7.029 1.00 65.14 C ATOM 0 H LEU A 16 8.550 4.027 9.673 1.00 34.41 H new ATOM 0 HA LEU A 16 8.508 1.205 8.784 1.00 63.22 H new ATOM 0 HB2 LEU A 16 10.761 2.823 10.022 1.00 12.55 H new ATOM 0 HB3 LEU A 16 10.870 1.184 9.410 1.00 12.55 H new ATOM 0 HG LEU A 16 9.923 3.086 7.388 1.00 12.10 H new ATOM 0 HD11 LEU A 16 12.103 4.183 7.062 1.00 21.33 H new ATOM 0 HD12 LEU A 16 11.369 4.622 8.623 1.00 21.33 H new ATOM 0 HD13 LEU A 16 12.697 3.439 8.566 1.00 21.33 H new ATOM 0 HD21 LEU A 16 11.673 1.970 6.060 1.00 65.14 H new ATOM 0 HD22 LEU A 16 12.249 1.139 7.524 1.00 65.14 H new ATOM 0 HD23 LEU A 16 10.623 0.796 6.887 1.00 65.14 H new ATOM 229 N VAL A 17 7.335 1.441 11.266 1.00 22.42 N ATOM 230 CA VAL A 17 6.944 1.007 12.602 1.00 2.43 C ATOM 231 C VAL A 17 6.229 -0.338 12.556 1.00 15.03 C ATOM 232 O VAL A 17 5.001 -0.419 12.613 1.00 3.42 O ATOM 233 CB VAL A 17 6.027 2.041 13.282 1.00 52.55 C ATOM 234 CG1 VAL A 17 5.780 1.664 14.734 1.00 21.12 C ATOM 235 CG2 VAL A 17 6.628 3.435 13.179 1.00 40.10 C ATOM 0 H VAL A 17 6.555 1.689 10.658 1.00 22.42 H new ATOM 0 HA VAL A 17 7.861 0.908 13.183 1.00 2.43 H new ATOM 0 HB VAL A 17 5.067 2.045 12.765 1.00 52.55 H new ATOM 0 HG11 VAL A 17 5.130 2.406 15.197 1.00 21.12 H new ATOM 0 HG12 VAL A 17 5.303 0.685 14.780 1.00 21.12 H new ATOM 0 HG13 VAL A 17 6.730 1.630 15.268 1.00 21.12 H new ATOM 0 HG21 VAL A 17 5.967 4.153 13.665 1.00 40.10 H new ATOM 0 HG22 VAL A 17 7.601 3.449 13.669 1.00 40.10 H new ATOM 0 HG23 VAL A 17 6.747 3.703 12.129 1.00 40.10 H new ATOM 245 N PRO A 18 7.012 -1.422 12.451 1.00 10.42 N ATOM 246 CA PRO A 18 6.475 -2.784 12.396 1.00 32.43 C ATOM 247 C PRO A 18 5.876 -3.226 13.727 1.00 1.45 C ATOM 248 O PRO A 18 6.587 -3.369 14.722 1.00 24.44 O ATOM 249 CB PRO A 18 7.700 -3.635 12.053 1.00 62.10 C ATOM 250 CG PRO A 18 8.861 -2.845 12.550 1.00 2.11 C ATOM 251 CD PRO A 18 8.483 -1.400 12.378 1.00 15.24 C ATOM 0 HA PRO A 18 5.662 -2.872 11.675 1.00 32.43 H new ATOM 0 HB2 PRO A 18 7.651 -4.612 12.534 1.00 62.10 H new ATOM 0 HB3 PRO A 18 7.772 -3.812 10.980 1.00 62.10 H new ATOM 0 HG2 PRO A 18 9.069 -3.072 13.596 1.00 2.11 H new ATOM 0 HG3 PRO A 18 9.764 -3.082 11.987 1.00 2.11 H new ATOM 0 HD2 PRO A 18 8.915 -0.776 13.160 1.00 15.24 H new ATOM 0 HD3 PRO A 18 8.832 -1.004 11.425 1.00 15.24 H new ATOM 259 N HIS A 19 4.564 -3.440 13.739 1.00 2.32 N ATOM 260 CA HIS A 19 3.870 -3.866 14.949 1.00 11.00 C ATOM 261 C HIS A 19 2.824 -4.930 14.629 1.00 52.50 C ATOM 262 O HIS A 19 2.417 -5.089 13.478 1.00 43.24 O ATOM 263 CB HIS A 19 3.205 -2.669 15.630 1.00 44.13 C ATOM 264 CG HIS A 19 4.047 -2.045 16.700 1.00 20.42 C ATOM 265 ND1 HIS A 19 4.626 -2.771 17.720 1.00 44.50 N ATOM 266 CD2 HIS A 19 4.407 -0.757 16.905 1.00 43.20 C ATOM 267 CE1 HIS A 19 5.305 -1.955 18.507 1.00 42.33 C ATOM 268 NE2 HIS A 19 5.189 -0.727 18.034 1.00 53.02 N ATOM 0 H HIS A 19 3.960 -3.325 12.925 1.00 2.32 H new ATOM 0 HA HIS A 19 4.606 -4.297 15.627 1.00 11.00 H new ATOM 0 HB2 HIS A 19 2.972 -1.916 14.877 1.00 44.13 H new ATOM 0 HB3 HIS A 19 2.258 -2.989 16.065 1.00 44.13 H new ATOM 0 HD2 HIS A 19 4.131 0.090 16.295 1.00 43.20 H new ATOM 0 HE1 HIS A 19 5.860 -2.243 19.387 1.00 42.33 H new ATOM 0 HE2 HIS A 19 5.611 0.108 18.441 1.00 53.02 H new ATOM 276 N CYS A 20 2.392 -5.656 15.655 1.00 44.33 N ATOM 277 CA CYS A 20 1.395 -6.705 15.484 1.00 71.04 C ATOM 278 C CYS A 20 0.009 -6.209 15.886 1.00 50.14 C ATOM 279 O CYS A 20 -0.123 -5.298 16.703 1.00 52.41 O ATOM 280 CB CYS A 20 1.769 -7.934 16.314 1.00 25.12 C ATOM 281 SG CYS A 20 1.938 -7.603 18.098 1.00 41.04 S ATOM 0 H CYS A 20 2.718 -5.536 16.614 1.00 44.33 H new ATOM 0 HA CYS A 20 1.372 -6.981 14.430 1.00 71.04 H new ATOM 0 HB2 CYS A 20 1.010 -8.702 16.168 1.00 25.12 H new ATOM 0 HB3 CYS A 20 2.709 -8.340 15.940 1.00 25.12 H new ATOM 286 N PHE A 21 -1.022 -6.815 15.306 1.00 64.22 N ATOM 287 CA PHE A 21 -2.398 -6.435 15.602 1.00 21.35 C ATOM 288 C PHE A 21 -3.341 -7.621 15.418 1.00 11.53 C ATOM 289 O PHE A 21 -3.007 -8.596 14.745 1.00 64.12 O ATOM 290 CB PHE A 21 -2.835 -5.277 14.703 1.00 2.13 C ATOM 291 CG PHE A 21 -2.449 -5.458 13.263 1.00 55.11 C ATOM 292 CD1 PHE A 21 -1.194 -5.079 12.815 1.00 31.31 C ATOM 293 CD2 PHE A 21 -3.342 -6.007 12.357 1.00 54.01 C ATOM 294 CE1 PHE A 21 -0.837 -5.244 11.490 1.00 75.10 C ATOM 295 CE2 PHE A 21 -2.991 -6.175 11.031 1.00 52.44 C ATOM 296 CZ PHE A 21 -1.737 -5.794 10.597 1.00 44.51 C ATOM 0 H PHE A 21 -0.930 -7.572 14.628 1.00 64.22 H new ATOM 0 HA PHE A 21 -2.444 -6.114 16.643 1.00 21.35 H new ATOM 0 HB2 PHE A 21 -3.917 -5.164 14.769 1.00 2.13 H new ATOM 0 HB3 PHE A 21 -2.395 -4.352 15.075 1.00 2.13 H new ATOM 0 HD1 PHE A 21 -0.487 -4.650 13.509 1.00 31.31 H new ATOM 0 HD2 PHE A 21 -4.324 -6.307 12.691 1.00 54.01 H new ATOM 0 HE1 PHE A 21 0.144 -4.943 11.153 1.00 75.10 H new ATOM 0 HE2 PHE A 21 -3.697 -6.604 10.335 1.00 52.44 H new ATOM 0 HZ PHE A 21 -1.460 -5.926 9.561 1.00 44.51 H new ATOM 306 N LEU A 22 -4.521 -7.529 16.022 1.00 61.11 N ATOM 307 CA LEU A 22 -5.514 -8.593 15.926 1.00 60.52 C ATOM 308 C LEU A 22 -6.398 -8.404 14.697 1.00 30.13 C ATOM 309 O LEU A 22 -7.089 -7.395 14.567 1.00 3.53 O ATOM 310 CB LEU A 22 -6.377 -8.628 17.189 1.00 64.54 C ATOM 311 CG LEU A 22 -6.242 -9.878 18.059 1.00 70.51 C ATOM 312 CD1 LEU A 22 -6.099 -9.496 19.524 1.00 62.02 C ATOM 313 CD2 LEU A 22 -7.438 -10.798 17.860 1.00 12.13 C ATOM 0 H LEU A 22 -4.813 -6.729 16.583 1.00 61.11 H new ATOM 0 HA LEU A 22 -4.986 -9.541 15.828 1.00 60.52 H new ATOM 0 HB2 LEU A 22 -6.131 -7.758 17.797 1.00 64.54 H new ATOM 0 HB3 LEU A 22 -7.421 -8.526 16.894 1.00 64.54 H new ATOM 0 HG LEU A 22 -5.342 -10.413 17.755 1.00 70.51 H new ATOM 0 HD11 LEU A 22 -6.004 -10.399 20.128 1.00 62.02 H new ATOM 0 HD12 LEU A 22 -5.211 -8.878 19.654 1.00 62.02 H new ATOM 0 HD13 LEU A 22 -6.979 -8.938 19.842 1.00 62.02 H new ATOM 0 HD21 LEU A 22 -7.325 -11.682 18.487 1.00 12.13 H new ATOM 0 HD22 LEU A 22 -8.352 -10.272 18.136 1.00 12.13 H new ATOM 0 HD23 LEU A 22 -7.495 -11.100 16.814 1.00 12.13 H new ATOM 325 N ASN A 23 -6.372 -9.384 13.799 1.00 13.25 N ATOM 326 CA ASN A 23 -7.173 -9.326 12.582 1.00 41.21 C ATOM 327 C ASN A 23 -8.231 -10.425 12.574 1.00 51.23 C ATOM 328 O ASN A 23 -7.954 -11.586 12.272 1.00 42.32 O ATOM 329 CB ASN A 23 -6.275 -9.457 11.350 1.00 74.32 C ATOM 330 CG ASN A 23 -6.583 -8.411 10.296 1.00 1.11 C ATOM 331 OD1 ASN A 23 -7.031 -7.309 10.612 1.00 11.21 O ATOM 332 ND2 ASN A 23 -6.343 -8.753 9.035 1.00 2.45 N ATOM 0 H ASN A 23 -5.805 -10.227 13.891 1.00 13.25 H new ATOM 0 HA ASN A 23 -7.678 -8.361 12.554 1.00 41.21 H new ATOM 0 HB2 ASN A 23 -5.232 -9.367 11.653 1.00 74.32 H new ATOM 0 HB3 ASN A 23 -6.397 -10.451 10.919 1.00 74.32 H new ATOM 0 HD21 ASN A 23 -6.530 -8.091 8.282 1.00 2.45 H new ATOM 0 HD22 ASN A 23 -5.971 -9.678 8.819 1.00 2.45 H new ATOM 339 N PRO A 24 -9.474 -10.052 12.913 1.00 52.14 N ATOM 340 CA PRO A 24 -10.600 -10.990 12.951 1.00 65.51 C ATOM 341 C PRO A 24 -11.013 -11.456 11.559 1.00 34.32 C ATOM 342 O PRO A 24 -11.858 -12.339 11.417 1.00 74.43 O ATOM 343 CB PRO A 24 -11.721 -10.173 13.597 1.00 72.32 C ATOM 344 CG PRO A 24 -11.379 -8.755 13.295 1.00 61.22 C ATOM 345 CD PRO A 24 -9.877 -8.685 13.284 1.00 21.00 C ATOM 0 HA PRO A 24 -10.353 -11.902 13.494 1.00 65.51 H new ATOM 0 HB2 PRO A 24 -12.694 -10.442 13.186 1.00 72.32 H new ATOM 0 HB3 PRO A 24 -11.770 -10.348 14.672 1.00 72.32 H new ATOM 0 HG2 PRO A 24 -11.791 -8.451 12.333 1.00 61.22 H new ATOM 0 HG3 PRO A 24 -11.796 -8.084 14.047 1.00 61.22 H new ATOM 0 HD2 PRO A 24 -9.514 -7.950 12.565 1.00 21.00 H new ATOM 0 HD3 PRO A 24 -9.481 -8.400 14.259 1.00 21.00 H new ATOM 353 N GLU A 25 -10.412 -10.857 10.536 1.00 12.12 N ATOM 354 CA GLU A 25 -10.720 -11.212 9.156 1.00 41.53 C ATOM 355 C GLU A 25 -9.951 -12.459 8.730 1.00 42.20 C ATOM 356 O GLU A 25 -10.449 -13.276 7.955 1.00 11.41 O ATOM 357 CB GLU A 25 -10.385 -10.048 8.220 1.00 22.21 C ATOM 358 CG GLU A 25 -10.526 -10.392 6.747 1.00 55.32 C ATOM 359 CD GLU A 25 -11.821 -11.120 6.439 1.00 3.53 C ATOM 360 OE1 GLU A 25 -12.842 -10.816 7.091 1.00 22.50 O ATOM 361 OE2 GLU A 25 -11.812 -11.992 5.546 1.00 20.41 O ATOM 0 H GLU A 25 -9.710 -10.124 10.637 1.00 12.12 H new ATOM 0 HA GLU A 25 -11.787 -11.425 9.092 1.00 41.53 H new ATOM 0 HB2 GLU A 25 -11.038 -9.207 8.452 1.00 22.21 H new ATOM 0 HB3 GLU A 25 -9.363 -9.721 8.412 1.00 22.21 H new ATOM 0 HG2 GLU A 25 -10.479 -9.476 6.158 1.00 55.32 H new ATOM 0 HG3 GLU A 25 -9.683 -11.012 6.440 1.00 55.32 H new ATOM 368 N LYS A 26 -8.733 -12.599 9.242 1.00 44.23 N ATOM 369 CA LYS A 26 -7.893 -13.746 8.917 1.00 42.42 C ATOM 370 C LYS A 26 -7.137 -14.233 10.149 1.00 44.23 C ATOM 371 O LYS A 26 -7.153 -15.420 10.469 1.00 23.34 O ATOM 372 CB LYS A 26 -6.902 -13.381 7.809 1.00 54.25 C ATOM 373 CG LYS A 26 -6.173 -12.071 8.052 1.00 41.03 C ATOM 374 CD LYS A 26 -5.385 -11.636 6.828 1.00 64.24 C ATOM 375 CE LYS A 26 -6.118 -10.556 6.047 1.00 1.13 C ATOM 376 NZ LYS A 26 -5.426 -10.228 4.770 1.00 72.32 N ATOM 0 H LYS A 26 -8.305 -11.932 9.884 1.00 44.23 H new ATOM 0 HA LYS A 26 -8.540 -14.551 8.567 1.00 42.42 H new ATOM 0 HB2 LYS A 26 -6.169 -14.182 7.710 1.00 54.25 H new ATOM 0 HB3 LYS A 26 -7.436 -13.319 6.861 1.00 54.25 H new ATOM 0 HG2 LYS A 26 -6.893 -11.297 8.316 1.00 41.03 H new ATOM 0 HG3 LYS A 26 -5.498 -12.181 8.900 1.00 41.03 H new ATOM 0 HD2 LYS A 26 -4.408 -11.264 7.137 1.00 64.24 H new ATOM 0 HD3 LYS A 26 -5.209 -12.497 6.183 1.00 64.24 H new ATOM 0 HE2 LYS A 26 -7.134 -10.888 5.834 1.00 1.13 H new ATOM 0 HE3 LYS A 26 -6.198 -9.657 6.658 1.00 1.13 H new ATOM 0 HZ1 LYS A 26 -5.957 -9.488 4.268 1.00 72.32 H new ATOM 0 HZ2 LYS A 26 -4.465 -9.887 4.974 1.00 72.32 H new ATOM 0 HZ3 LYS A 26 -5.372 -11.080 4.176 1.00 72.32 H new ATOM 390 N GLY A 27 -6.476 -13.307 10.837 1.00 44.44 N ATOM 391 CA GLY A 27 -5.724 -13.662 12.026 1.00 11.43 C ATOM 392 C GLY A 27 -4.669 -12.630 12.375 1.00 72.41 C ATOM 393 O GLY A 27 -4.453 -11.676 11.627 1.00 74.41 O ATOM 0 H GLY A 27 -6.448 -12.317 10.592 1.00 44.44 H new ATOM 0 HA2 GLY A 27 -6.410 -13.774 12.866 1.00 11.43 H new ATOM 0 HA3 GLY A 27 -5.245 -14.629 11.874 1.00 11.43 H new ATOM 397 N ILE A 28 -4.012 -12.821 13.514 1.00 41.41 N ATOM 398 CA ILE A 28 -2.975 -11.899 13.960 1.00 43.32 C ATOM 399 C ILE A 28 -1.980 -11.607 12.841 1.00 34.00 C ATOM 400 O ILE A 28 -1.477 -12.522 12.189 1.00 1.11 O ATOM 401 CB ILE A 28 -2.212 -12.455 15.177 1.00 53.02 C ATOM 402 CG1 ILE A 28 -1.028 -11.550 15.522 1.00 51.52 C ATOM 403 CG2 ILE A 28 -1.738 -13.874 14.901 1.00 33.24 C ATOM 404 CD1 ILE A 28 0.277 -12.001 14.905 1.00 24.05 C ATOM 0 H ILE A 28 -4.179 -13.605 14.144 1.00 41.41 H new ATOM 0 HA ILE A 28 -3.477 -10.975 14.247 1.00 43.32 H new ATOM 0 HB ILE A 28 -2.888 -12.478 16.032 1.00 53.02 H new ATOM 0 HG12 ILE A 28 -1.247 -10.536 15.188 1.00 51.52 H new ATOM 0 HG13 ILE A 28 -0.914 -11.511 16.605 1.00 51.52 H new ATOM 0 HG21 ILE A 28 -1.200 -14.254 15.770 1.00 33.24 H new ATOM 0 HG22 ILE A 28 -2.598 -14.512 14.699 1.00 33.24 H new ATOM 0 HG23 ILE A 28 -1.075 -13.874 14.036 1.00 33.24 H new ATOM 0 HD11 ILE A 28 1.072 -11.313 15.192 1.00 24.05 H new ATOM 0 HD12 ILE A 28 0.519 -13.003 15.258 1.00 24.05 H new ATOM 0 HD13 ILE A 28 0.181 -12.012 13.819 1.00 24.05 H new ATOM 416 N VAL A 29 -1.700 -10.326 12.625 1.00 52.32 N ATOM 417 CA VAL A 29 -0.763 -9.913 11.587 1.00 54.42 C ATOM 418 C VAL A 29 0.142 -8.789 12.079 1.00 13.10 C ATOM 419 O VAL A 29 -0.266 -7.960 12.893 1.00 50.23 O ATOM 420 CB VAL A 29 -1.502 -9.444 10.319 1.00 65.23 C ATOM 421 CG1 VAL A 29 -0.509 -9.105 9.217 1.00 3.24 C ATOM 422 CG2 VAL A 29 -2.485 -10.507 9.852 1.00 11.22 C ATOM 0 H VAL A 29 -2.109 -9.556 13.155 1.00 52.32 H new ATOM 0 HA VAL A 29 -0.155 -10.785 11.344 1.00 54.42 H new ATOM 0 HB VAL A 29 -2.064 -8.542 10.560 1.00 65.23 H new ATOM 0 HG11 VAL A 29 -1.049 -8.776 8.329 1.00 3.24 H new ATOM 0 HG12 VAL A 29 0.152 -8.308 9.556 1.00 3.24 H new ATOM 0 HG13 VAL A 29 0.082 -9.988 8.975 1.00 3.24 H new ATOM 0 HG21 VAL A 29 -2.998 -10.159 8.955 1.00 11.22 H new ATOM 0 HG22 VAL A 29 -1.946 -11.427 9.628 1.00 11.22 H new ATOM 0 HG23 VAL A 29 -3.216 -10.697 10.638 1.00 11.22 H new ATOM 432 N VAL A 30 1.373 -8.767 11.580 1.00 44.34 N ATOM 433 CA VAL A 30 2.337 -7.743 11.967 1.00 61.51 C ATOM 434 C VAL A 30 2.983 -7.105 10.742 1.00 14.23 C ATOM 435 O VAL A 30 3.525 -7.797 9.881 1.00 5.01 O ATOM 436 CB VAL A 30 3.440 -8.325 12.871 1.00 65.13 C ATOM 437 CG1 VAL A 30 4.174 -9.452 12.160 1.00 30.41 C ATOM 438 CG2 VAL A 30 4.410 -7.233 13.297 1.00 33.05 C ATOM 0 H VAL A 30 1.727 -9.446 10.907 1.00 44.34 H new ATOM 0 HA VAL A 30 1.786 -6.983 12.521 1.00 61.51 H new ATOM 0 HB VAL A 30 2.973 -8.735 13.766 1.00 65.13 H new ATOM 0 HG11 VAL A 30 4.949 -9.851 12.814 1.00 30.41 H new ATOM 0 HG12 VAL A 30 3.469 -10.244 11.909 1.00 30.41 H new ATOM 0 HG13 VAL A 30 4.631 -9.070 11.247 1.00 30.41 H new ATOM 0 HG21 VAL A 30 5.183 -7.661 13.935 1.00 33.05 H new ATOM 0 HG22 VAL A 30 4.872 -6.792 12.414 1.00 33.05 H new ATOM 0 HG23 VAL A 30 3.871 -6.462 13.848 1.00 33.05 H new ATOM 448 N VAL A 31 2.920 -5.779 10.671 1.00 4.11 N ATOM 449 CA VAL A 31 3.500 -5.045 9.553 1.00 64.35 C ATOM 450 C VAL A 31 3.933 -3.647 9.978 1.00 44.22 C ATOM 451 O VAL A 31 3.529 -3.153 11.031 1.00 23.53 O ATOM 452 CB VAL A 31 2.506 -4.929 8.382 1.00 63.13 C ATOM 453 CG1 VAL A 31 2.286 -6.287 7.732 1.00 55.52 C ATOM 454 CG2 VAL A 31 1.189 -4.337 8.859 1.00 51.42 C ATOM 0 H VAL A 31 2.473 -5.191 11.375 1.00 4.11 H new ATOM 0 HA VAL A 31 4.374 -5.608 9.224 1.00 64.35 H new ATOM 0 HB VAL A 31 2.929 -4.259 7.633 1.00 63.13 H new ATOM 0 HG11 VAL A 31 1.581 -6.186 6.907 1.00 55.52 H new ATOM 0 HG12 VAL A 31 3.235 -6.667 7.354 1.00 55.52 H new ATOM 0 HG13 VAL A 31 1.884 -6.982 8.469 1.00 55.52 H new ATOM 0 HG21 VAL A 31 0.498 -4.262 8.019 1.00 51.42 H new ATOM 0 HG22 VAL A 31 0.758 -4.980 9.627 1.00 51.42 H new ATOM 0 HG23 VAL A 31 1.365 -3.344 9.273 1.00 51.42 H new ATOM 464 N HIS A 32 4.758 -3.012 9.151 1.00 2.42 N ATOM 465 CA HIS A 32 5.246 -1.668 9.441 1.00 10.11 C ATOM 466 C HIS A 32 4.496 -0.628 8.615 1.00 54.40 C ATOM 467 O HIS A 32 4.044 -0.909 7.506 1.00 72.21 O ATOM 468 CB HIS A 32 6.746 -1.575 9.159 1.00 72.00 C ATOM 469 CG HIS A 32 7.086 -1.631 7.701 1.00 33.34 C ATOM 470 ND1 HIS A 32 6.946 -2.772 6.939 1.00 14.04 N ATOM 471 CD2 HIS A 32 7.560 -0.678 6.866 1.00 65.33 C ATOM 472 CE1 HIS A 32 7.321 -2.519 5.698 1.00 2.35 C ATOM 473 NE2 HIS A 32 7.698 -1.255 5.627 1.00 4.10 N ATOM 0 H HIS A 32 5.102 -3.406 8.275 1.00 2.42 H new ATOM 0 HA HIS A 32 5.069 -1.464 10.497 1.00 10.11 H new ATOM 0 HB2 HIS A 32 7.129 -0.644 9.577 1.00 72.00 H new ATOM 0 HB3 HIS A 32 7.255 -2.389 9.674 1.00 72.00 H new ATOM 0 HD2 HIS A 32 7.787 0.345 7.125 1.00 65.33 H new ATOM 0 HE1 HIS A 32 7.320 -3.225 4.881 1.00 2.35 H new ATOM 0 HE2 HIS A 32 8.037 -0.784 4.788 1.00 4.10 H new ATOM 481 N GLY A 33 4.366 0.576 9.164 1.00 10.43 N ATOM 482 CA GLY A 33 3.669 1.640 8.465 1.00 71.22 C ATOM 483 C GLY A 33 2.461 2.143 9.230 1.00 30.32 C ATOM 484 O GLY A 33 1.682 1.353 9.763 1.00 4.43 O ATOM 0 H GLY A 33 4.731 0.834 10.081 1.00 10.43 H new ATOM 0 HA2 GLY A 33 4.356 2.468 8.292 1.00 71.22 H new ATOM 0 HA3 GLY A 33 3.351 1.280 7.486 1.00 71.22 H new ATOM 488 N GLY A 34 2.305 3.462 9.286 1.00 32.03 N ATOM 489 CA GLY A 34 1.182 4.047 9.996 1.00 70.50 C ATOM 490 C GLY A 34 -0.146 3.451 9.571 1.00 2.40 C ATOM 491 O GLY A 34 -1.097 3.414 10.353 1.00 43.35 O ATOM 0 H GLY A 34 2.936 4.136 8.853 1.00 32.03 H new ATOM 0 HA2 GLY A 34 1.317 3.900 11.068 1.00 70.50 H new ATOM 0 HA3 GLY A 34 1.166 5.123 9.822 1.00 70.50 H new ATOM 495 N CYS A 35 -0.213 2.986 8.328 1.00 21.44 N ATOM 496 CA CYS A 35 -1.434 2.391 7.799 1.00 53.20 C ATOM 497 C CYS A 35 -1.915 1.251 8.692 1.00 75.25 C ATOM 498 O CYS A 35 -3.094 1.173 9.036 1.00 54.52 O ATOM 499 CB CYS A 35 -1.201 1.877 6.377 1.00 73.00 C ATOM 500 SG CYS A 35 -2.398 2.504 5.154 1.00 23.44 S ATOM 0 H CYS A 35 0.564 3.010 7.668 1.00 21.44 H new ATOM 0 HA CYS A 35 -2.205 3.162 7.778 1.00 53.20 H new ATOM 0 HB2 CYS A 35 -0.196 2.156 6.062 1.00 73.00 H new ATOM 0 HB3 CYS A 35 -1.242 0.788 6.384 1.00 73.00 H new ATOM 505 N ALA A 36 -0.994 0.368 9.062 1.00 20.14 N ATOM 506 CA ALA A 36 -1.323 -0.767 9.916 1.00 0.33 C ATOM 507 C ALA A 36 -1.813 -0.301 11.283 1.00 21.12 C ATOM 508 O ALA A 36 -2.627 -0.969 11.923 1.00 4.20 O ATOM 509 CB ALA A 36 -0.116 -1.680 10.069 1.00 5.21 C ATOM 0 H ALA A 36 -0.014 0.416 8.784 1.00 20.14 H new ATOM 0 HA ALA A 36 -2.129 -1.326 9.441 1.00 0.33 H new ATOM 0 HB1 ALA A 36 -0.376 -2.523 10.709 1.00 5.21 H new ATOM 0 HB2 ALA A 36 0.188 -2.049 9.089 1.00 5.21 H new ATOM 0 HB3 ALA A 36 0.706 -1.124 10.518 1.00 5.21 H new ATOM 515 N LEU A 37 -1.313 0.847 11.726 1.00 4.02 N ATOM 516 CA LEU A 37 -1.699 1.402 13.019 1.00 52.03 C ATOM 517 C LEU A 37 -3.071 2.065 12.938 1.00 24.05 C ATOM 518 O LEU A 37 -3.898 1.914 13.837 1.00 22.44 O ATOM 519 CB LEU A 37 -0.657 2.416 13.493 1.00 43.23 C ATOM 520 CG LEU A 37 -0.732 2.817 14.966 1.00 22.04 C ATOM 521 CD1 LEU A 37 -0.640 1.589 15.859 1.00 53.01 C ATOM 522 CD2 LEU A 37 0.371 3.809 15.306 1.00 20.12 C ATOM 0 H LEU A 37 -0.639 1.412 11.209 1.00 4.02 H new ATOM 0 HA LEU A 37 -1.752 0.584 13.737 1.00 52.03 H new ATOM 0 HB2 LEU A 37 0.334 2.006 13.299 1.00 43.23 H new ATOM 0 HB3 LEU A 37 -0.754 3.317 12.887 1.00 43.23 H new ATOM 0 HG LEU A 37 -1.694 3.299 15.143 1.00 22.04 H new ATOM 0 HD11 LEU A 37 -0.695 1.894 16.904 1.00 53.01 H new ATOM 0 HD12 LEU A 37 -1.465 0.913 15.634 1.00 53.01 H new ATOM 0 HD13 LEU A 37 0.306 1.079 15.679 1.00 53.01 H new ATOM 0 HD21 LEU A 37 0.302 4.083 16.359 1.00 20.12 H new ATOM 0 HD22 LEU A 37 1.342 3.354 15.113 1.00 20.12 H new ATOM 0 HD23 LEU A 37 0.260 4.702 14.691 1.00 20.12 H new ATOM 534 N SER A 38 -3.305 2.798 11.855 1.00 12.30 N ATOM 535 CA SER A 38 -4.576 3.486 11.658 1.00 60.22 C ATOM 536 C SER A 38 -5.701 2.486 11.406 1.00 1.40 C ATOM 537 O SER A 38 -6.741 2.525 12.064 1.00 51.45 O ATOM 538 CB SER A 38 -4.475 4.463 10.485 1.00 23.00 C ATOM 539 OG SER A 38 -3.404 5.373 10.671 1.00 54.15 O ATOM 0 H SER A 38 -2.632 2.931 11.100 1.00 12.30 H new ATOM 0 HA SER A 38 -4.804 4.043 12.567 1.00 60.22 H new ATOM 0 HB2 SER A 38 -4.329 3.909 9.558 1.00 23.00 H new ATOM 0 HB3 SER A 38 -5.411 5.013 10.384 1.00 23.00 H new ATOM 0 HG SER A 38 -2.552 4.891 10.616 1.00 54.15 H new ATOM 545 N LYS A 39 -5.485 1.591 10.449 1.00 63.33 N ATOM 546 CA LYS A 39 -6.478 0.579 10.109 1.00 61.24 C ATOM 547 C LYS A 39 -6.790 -0.304 11.313 1.00 42.12 C ATOM 548 O LYS A 39 -7.918 -0.768 11.479 1.00 70.24 O ATOM 549 CB LYS A 39 -5.980 -0.283 8.946 1.00 32.32 C ATOM 550 CG LYS A 39 -6.381 0.247 7.580 1.00 34.25 C ATOM 551 CD LYS A 39 -5.910 1.677 7.377 1.00 62.22 C ATOM 552 CE LYS A 39 -7.002 2.678 7.719 1.00 54.12 C ATOM 553 NZ LYS A 39 -6.899 3.915 6.896 1.00 63.11 N ATOM 0 H LYS A 39 -4.630 1.546 9.894 1.00 63.33 H new ATOM 0 HA LYS A 39 -7.393 1.090 9.809 1.00 61.24 H new ATOM 0 HB2 LYS A 39 -4.893 -0.352 8.995 1.00 32.32 H new ATOM 0 HB3 LYS A 39 -6.369 -1.295 9.062 1.00 32.32 H new ATOM 0 HG2 LYS A 39 -5.958 -0.390 6.803 1.00 34.25 H new ATOM 0 HG3 LYS A 39 -7.465 0.202 7.475 1.00 34.25 H new ATOM 0 HD2 LYS A 39 -5.035 1.865 8.000 1.00 62.22 H new ATOM 0 HD3 LYS A 39 -5.600 1.815 6.341 1.00 62.22 H new ATOM 0 HE2 LYS A 39 -7.978 2.218 7.563 1.00 54.12 H new ATOM 0 HE3 LYS A 39 -6.938 2.938 8.775 1.00 54.12 H new ATOM 0 HZ1 LYS A 39 -7.845 4.330 6.774 1.00 63.11 H new ATOM 0 HZ2 LYS A 39 -6.279 4.600 7.374 1.00 63.11 H new ATOM 0 HZ3 LYS A 39 -6.501 3.680 5.964 1.00 63.11 H new ATOM 567 N TYR A 40 -5.784 -0.530 12.151 1.00 73.22 N ATOM 568 CA TYR A 40 -5.952 -1.358 13.339 1.00 4.04 C ATOM 569 C TYR A 40 -6.717 -0.606 14.424 1.00 42.31 C ATOM 570 O TYR A 40 -7.500 -1.194 15.170 1.00 1.10 O ATOM 571 CB TYR A 40 -4.589 -1.800 13.875 1.00 45.14 C ATOM 572 CG TYR A 40 -4.669 -2.574 15.171 1.00 10.31 C ATOM 573 CD1 TYR A 40 -5.712 -3.460 15.411 1.00 42.13 C ATOM 574 CD2 TYR A 40 -3.701 -2.419 16.156 1.00 33.22 C ATOM 575 CE1 TYR A 40 -5.790 -4.168 16.594 1.00 24.32 C ATOM 576 CE2 TYR A 40 -3.770 -3.125 17.342 1.00 12.51 C ATOM 577 CZ TYR A 40 -4.816 -3.997 17.557 1.00 74.45 C ATOM 578 OH TYR A 40 -4.890 -4.702 18.736 1.00 25.21 O ATOM 0 H TYR A 40 -4.845 -0.152 12.029 1.00 73.22 H new ATOM 0 HA TYR A 40 -6.528 -2.239 13.058 1.00 4.04 H new ATOM 0 HB2 TYR A 40 -4.095 -2.416 13.124 1.00 45.14 H new ATOM 0 HB3 TYR A 40 -3.964 -0.919 14.026 1.00 45.14 H new ATOM 0 HD1 TYR A 40 -6.475 -3.597 14.659 1.00 42.13 H new ATOM 0 HD2 TYR A 40 -2.881 -1.735 15.992 1.00 33.22 H new ATOM 0 HE1 TYR A 40 -6.608 -4.852 16.765 1.00 24.32 H new ATOM 0 HE2 TYR A 40 -3.008 -2.994 18.097 1.00 12.51 H new ATOM 0 HH TYR A 40 -4.091 -5.261 18.834 1.00 25.21 H new ATOM 588 N LYS A 41 -6.485 0.700 14.505 1.00 43.02 N ATOM 589 CA LYS A 41 -7.152 1.536 15.496 1.00 50.35 C ATOM 590 C LYS A 41 -8.613 1.762 15.121 1.00 13.33 C ATOM 591 O LYS A 41 -9.450 2.039 15.982 1.00 64.02 O ATOM 592 CB LYS A 41 -6.434 2.881 15.625 1.00 43.42 C ATOM 593 CG LYS A 41 -5.654 3.033 16.919 1.00 21.54 C ATOM 594 CD LYS A 41 -4.944 4.374 16.989 1.00 12.35 C ATOM 595 CE LYS A 41 -4.711 4.807 18.429 1.00 70.01 C ATOM 596 NZ LYS A 41 -3.498 5.661 18.562 1.00 70.51 N ATOM 0 H LYS A 41 -5.840 1.203 13.896 1.00 43.02 H new ATOM 0 HA LYS A 41 -7.116 1.019 16.455 1.00 50.35 H new ATOM 0 HB2 LYS A 41 -5.752 3.001 14.783 1.00 43.42 H new ATOM 0 HB3 LYS A 41 -7.169 3.683 15.557 1.00 43.42 H new ATOM 0 HG2 LYS A 41 -6.332 2.935 17.767 1.00 21.54 H new ATOM 0 HG3 LYS A 41 -4.923 2.229 17.001 1.00 21.54 H new ATOM 0 HD2 LYS A 41 -3.989 4.309 16.468 1.00 12.35 H new ATOM 0 HD3 LYS A 41 -5.537 5.128 16.473 1.00 12.35 H new ATOM 0 HE2 LYS A 41 -5.582 5.355 18.789 1.00 70.01 H new ATOM 0 HE3 LYS A 41 -4.605 3.925 19.061 1.00 70.01 H new ATOM 0 HZ1 LYS A 41 -3.374 5.935 19.558 1.00 70.51 H new ATOM 0 HZ2 LYS A 41 -2.663 5.130 18.242 1.00 70.51 H new ATOM 0 HZ3 LYS A 41 -3.609 6.515 17.979 1.00 70.51 H new ATOM 610 N CYS A 42 -8.915 1.641 13.833 1.00 41.42 N ATOM 611 CA CYS A 42 -10.275 1.831 13.344 1.00 12.32 C ATOM 612 C CYS A 42 -11.014 0.499 13.260 1.00 62.35 C ATOM 613 O CYS A 42 -12.167 0.390 13.675 1.00 51.20 O ATOM 614 CB CYS A 42 -10.257 2.505 11.971 1.00 63.24 C ATOM 615 SG CYS A 42 -11.557 1.918 10.837 1.00 3.12 S ATOM 0 H CYS A 42 -8.235 1.412 13.108 1.00 41.42 H new ATOM 0 HA CYS A 42 -10.801 2.474 14.049 1.00 12.32 H new ATOM 0 HB2 CYS A 42 -10.366 3.581 12.105 1.00 63.24 H new ATOM 0 HB3 CYS A 42 -9.284 2.338 11.509 1.00 63.24 H new ATOM 620 N GLN A 43 -10.340 -0.512 12.719 1.00 12.41 N ATOM 621 CA GLN A 43 -10.933 -1.837 12.580 1.00 42.53 C ATOM 622 C GLN A 43 -11.207 -2.457 13.946 1.00 44.22 C ATOM 623 O GLN A 43 -12.125 -3.260 14.100 1.00 15.05 O ATOM 624 CB GLN A 43 -10.011 -2.748 11.768 1.00 24.02 C ATOM 625 CG GLN A 43 -8.836 -3.291 12.566 1.00 34.51 C ATOM 626 CD GLN A 43 -8.969 -4.772 12.864 1.00 3.13 C ATOM 627 OE1 GLN A 43 -7.974 -5.495 12.932 1.00 0.45 O ATOM 628 NE2 GLN A 43 -10.201 -5.232 13.044 1.00 13.03 N ATOM 0 H GLN A 43 -9.384 -0.439 12.370 1.00 12.41 H new ATOM 0 HA GLN A 43 -11.882 -1.730 12.054 1.00 42.53 H new ATOM 0 HB2 GLN A 43 -10.592 -3.584 11.377 1.00 24.02 H new ATOM 0 HB3 GLN A 43 -9.632 -2.195 10.909 1.00 24.02 H new ATOM 0 HG2 GLN A 43 -7.914 -3.117 12.012 1.00 34.51 H new ATOM 0 HG3 GLN A 43 -8.753 -2.741 13.504 1.00 34.51 H new ATOM 0 HE21 GLN A 43 -10.997 -4.597 12.979 1.00 13.03 H new ATOM 0 HE22 GLN A 43 -10.352 -6.220 13.248 1.00 13.03 H new ATOM 637 N ASN A 44 -10.402 -2.078 14.934 1.00 73.50 N ATOM 638 CA ASN A 44 -10.558 -2.599 16.288 1.00 44.34 C ATOM 639 C ASN A 44 -9.990 -1.623 17.314 1.00 50.22 C ATOM 640 O ASN A 44 -8.906 -1.822 17.863 1.00 14.34 O ATOM 641 CB ASN A 44 -9.862 -3.955 16.418 1.00 61.11 C ATOM 642 CG ASN A 44 -10.777 -5.111 16.060 1.00 4.34 C ATOM 643 OD1 ASN A 44 -12.000 -4.975 16.073 1.00 71.24 O ATOM 644 ND2 ASN A 44 -10.185 -6.256 15.740 1.00 53.32 N ATOM 0 H ASN A 44 -9.636 -1.413 14.823 1.00 73.50 H new ATOM 0 HA ASN A 44 -11.623 -2.725 16.482 1.00 44.34 H new ATOM 0 HB2 ASN A 44 -8.986 -3.974 15.770 1.00 61.11 H new ATOM 0 HB3 ASN A 44 -9.505 -4.081 17.440 1.00 61.11 H new ATOM 0 HD21 ASN A 44 -10.748 -7.069 15.491 1.00 53.32 H new ATOM 0 HD22 ASN A 44 -9.167 -6.322 15.743 1.00 53.32 H new ATOM 651 N PRO A 45 -10.739 -0.542 17.580 1.00 63.12 N ATOM 652 CA PRO A 45 -10.331 0.486 18.542 1.00 31.22 C ATOM 653 C PRO A 45 -10.372 -0.018 19.981 1.00 54.02 C ATOM 654 O PRO A 45 -9.917 0.662 20.900 1.00 71.35 O ATOM 655 CB PRO A 45 -11.365 1.596 18.334 1.00 25.25 C ATOM 656 CG PRO A 45 -12.564 0.900 17.791 1.00 71.42 C ATOM 657 CD PRO A 45 -12.041 -0.241 16.962 1.00 41.20 C ATOM 0 HA PRO A 45 -9.302 0.808 18.383 1.00 31.22 H new ATOM 0 HB2 PRO A 45 -11.593 2.105 19.270 1.00 25.25 H new ATOM 0 HB3 PRO A 45 -10.999 2.353 17.641 1.00 25.25 H new ATOM 0 HG2 PRO A 45 -13.202 0.537 18.596 1.00 71.42 H new ATOM 0 HG3 PRO A 45 -13.168 1.577 17.186 1.00 71.42 H new ATOM 0 HD2 PRO A 45 -12.710 -1.101 16.995 1.00 41.20 H new ATOM 0 HD3 PRO A 45 -11.933 0.040 15.914 1.00 41.20 H new ATOM 665 N ASN A 46 -10.921 -1.214 20.169 1.00 62.04 N ATOM 666 CA ASN A 46 -11.021 -1.809 21.496 1.00 13.24 C ATOM 667 C ASN A 46 -9.855 -2.757 21.757 1.00 33.52 C ATOM 668 O ASN A 46 -9.552 -3.085 22.905 1.00 70.00 O ATOM 669 CB ASN A 46 -12.347 -2.559 21.643 1.00 64.31 C ATOM 670 CG ASN A 46 -13.514 -1.790 21.056 1.00 74.44 C ATOM 671 OD1 ASN A 46 -14.078 -0.907 21.702 1.00 41.25 O ATOM 672 ND2 ASN A 46 -13.883 -2.125 19.825 1.00 54.35 N ATOM 0 H ASN A 46 -11.303 -1.790 19.419 1.00 62.04 H new ATOM 0 HA ASN A 46 -10.983 -1.005 22.231 1.00 13.24 H new ATOM 0 HB2 ASN A 46 -12.270 -3.528 21.150 1.00 64.31 H new ATOM 0 HB3 ASN A 46 -12.537 -2.752 22.699 1.00 64.31 H new ATOM 0 HD21 ASN A 46 -14.663 -1.644 19.378 1.00 54.35 H new ATOM 0 HD22 ASN A 46 -13.386 -2.864 19.327 1.00 54.35 H new ATOM 679 N HIS A 47 -9.204 -3.195 20.684 1.00 32.22 N ATOM 680 CA HIS A 47 -8.070 -4.106 20.797 1.00 51.44 C ATOM 681 C HIS A 47 -6.786 -3.339 21.097 1.00 43.10 C ATOM 682 O HIS A 47 -6.714 -2.127 20.894 1.00 22.40 O ATOM 683 CB HIS A 47 -7.907 -4.912 19.508 1.00 61.20 C ATOM 684 CG HIS A 47 -8.943 -5.980 19.334 1.00 2.23 C ATOM 685 ND1 HIS A 47 -8.915 -6.895 18.303 1.00 23.25 N ATOM 686 CD2 HIS A 47 -10.040 -6.276 20.069 1.00 74.21 C ATOM 687 CE1 HIS A 47 -9.951 -7.707 18.410 1.00 32.34 C ATOM 688 NE2 HIS A 47 -10.650 -7.353 19.474 1.00 61.31 N ATOM 0 H HIS A 47 -9.442 -2.934 19.727 1.00 32.22 H new ATOM 0 HA HIS A 47 -8.265 -4.790 21.623 1.00 51.44 H new ATOM 0 HB2 HIS A 47 -7.951 -4.233 18.657 1.00 61.20 H new ATOM 0 HB3 HIS A 47 -6.919 -5.371 19.499 1.00 61.20 H new ATOM 0 HD2 HIS A 47 -10.374 -5.761 20.958 1.00 74.21 H new ATOM 0 HE1 HIS A 47 -10.187 -8.522 17.742 1.00 32.34 H new ATOM 0 HE2 HIS A 47 -11.504 -7.806 19.800 1.00 61.31 H new ATOM 696 N GLU A 48 -5.775 -4.054 21.582 1.00 11.41 N ATOM 697 CA GLU A 48 -4.495 -3.439 21.912 1.00 44.14 C ATOM 698 C GLU A 48 -3.343 -4.193 21.252 1.00 14.20 C ATOM 699 O GLU A 48 -3.282 -5.421 21.301 1.00 63.54 O ATOM 700 CB GLU A 48 -4.295 -3.406 23.428 1.00 23.12 C ATOM 701 CG GLU A 48 -4.548 -4.743 24.105 1.00 53.24 C ATOM 702 CD GLU A 48 -5.905 -4.807 24.779 1.00 70.53 C ATOM 703 OE1 GLU A 48 -6.902 -5.081 24.078 1.00 13.04 O ATOM 704 OE2 GLU A 48 -5.970 -4.584 26.006 1.00 62.54 O ATOM 0 H GLU A 48 -5.818 -5.058 21.755 1.00 11.41 H new ATOM 0 HA GLU A 48 -4.503 -2.417 21.532 1.00 44.14 H new ATOM 0 HB2 GLU A 48 -3.276 -3.086 23.645 1.00 23.12 H new ATOM 0 HB3 GLU A 48 -4.962 -2.659 23.858 1.00 23.12 H new ATOM 0 HG2 GLU A 48 -4.476 -5.540 23.365 1.00 53.24 H new ATOM 0 HG3 GLU A 48 -3.769 -4.924 24.846 1.00 53.24 H new ATOM 711 N LYS A 49 -2.433 -3.448 20.635 1.00 43.32 N ATOM 712 CA LYS A 49 -1.282 -4.043 19.965 1.00 34.03 C ATOM 713 C LYS A 49 -0.412 -4.809 20.957 1.00 72.14 C ATOM 714 O LYS A 49 -0.165 -4.344 22.070 1.00 12.01 O ATOM 715 CB LYS A 49 -0.452 -2.960 19.273 1.00 53.32 C ATOM 716 CG LYS A 49 0.921 -3.435 18.832 1.00 43.12 C ATOM 717 CD LYS A 49 2.012 -2.922 19.757 1.00 62.30 C ATOM 718 CE LYS A 49 2.199 -1.419 19.620 1.00 73.03 C ATOM 719 NZ LYS A 49 3.234 -0.901 20.556 1.00 43.21 N ATOM 0 H LYS A 49 -2.470 -2.430 20.585 1.00 43.32 H new ATOM 0 HA LYS A 49 -1.651 -4.743 19.215 1.00 34.03 H new ATOM 0 HB2 LYS A 49 -0.998 -2.596 18.403 1.00 53.32 H new ATOM 0 HB3 LYS A 49 -0.334 -2.115 19.952 1.00 53.32 H new ATOM 0 HG2 LYS A 49 0.941 -4.525 18.813 1.00 43.12 H new ATOM 0 HG3 LYS A 49 1.115 -3.095 17.815 1.00 43.12 H new ATOM 0 HD2 LYS A 49 1.759 -3.166 20.789 1.00 62.30 H new ATOM 0 HD3 LYS A 49 2.950 -3.428 19.530 1.00 62.30 H new ATOM 0 HE2 LYS A 49 2.484 -1.181 18.595 1.00 73.03 H new ATOM 0 HE3 LYS A 49 1.251 -0.916 19.812 1.00 73.03 H new ATOM 0 HZ1 LYS A 49 3.949 -0.367 20.022 1.00 43.21 H new ATOM 0 HZ2 LYS A 49 2.787 -0.276 21.257 1.00 43.21 H new ATOM 0 HZ3 LYS A 49 3.691 -1.698 21.044 1.00 43.21 H new ATOM 733 N LEU A 50 0.051 -5.984 20.545 1.00 31.21 N ATOM 734 CA LEU A 50 0.896 -6.814 21.397 1.00 74.41 C ATOM 735 C LEU A 50 2.371 -6.504 21.169 1.00 44.32 C ATOM 736 O LEU A 50 2.718 -5.652 20.352 1.00 51.41 O ATOM 737 CB LEU A 50 0.627 -8.296 21.126 1.00 12.25 C ATOM 738 CG LEU A 50 -0.308 -8.999 22.111 1.00 23.14 C ATOM 739 CD1 LEU A 50 -1.626 -8.250 22.224 1.00 53.20 C ATOM 740 CD2 LEU A 50 -0.546 -10.440 21.684 1.00 22.24 C ATOM 0 H LEU A 50 -0.144 -6.383 19.627 1.00 31.21 H new ATOM 0 HA LEU A 50 0.653 -6.590 22.436 1.00 74.41 H new ATOM 0 HB2 LEU A 50 0.206 -8.391 20.125 1.00 12.25 H new ATOM 0 HB3 LEU A 50 1.581 -8.823 21.122 1.00 12.25 H new ATOM 0 HG LEU A 50 0.167 -9.005 23.092 1.00 23.14 H new ATOM 0 HD11 LEU A 50 -2.278 -8.765 22.929 1.00 53.20 H new ATOM 0 HD12 LEU A 50 -1.439 -7.236 22.577 1.00 53.20 H new ATOM 0 HD13 LEU A 50 -2.107 -8.211 21.247 1.00 53.20 H new ATOM 0 HD21 LEU A 50 -1.213 -10.925 22.396 1.00 22.24 H new ATOM 0 HD22 LEU A 50 -1.000 -10.456 20.693 1.00 22.24 H new ATOM 0 HD23 LEU A 50 0.404 -10.973 21.656 1.00 22.24 H new ATOM 752 N GLY A 51 3.238 -7.203 21.896 1.00 74.10 N ATOM 753 CA GLY A 51 4.666 -6.989 21.757 1.00 41.12 C ATOM 754 C GLY A 51 5.482 -7.986 22.555 1.00 4.12 C ATOM 755 O GLY A 51 6.574 -8.378 22.141 1.00 35.43 O ATOM 0 H GLY A 51 2.976 -7.914 22.579 1.00 74.10 H new ATOM 0 HA2 GLY A 51 4.940 -7.060 20.704 1.00 41.12 H new ATOM 0 HA3 GLY A 51 4.912 -5.979 22.083 1.00 41.12 H new ATOM 759 N TYR A 52 4.955 -8.395 23.703 1.00 35.53 N ATOM 760 CA TYR A 52 5.644 -9.350 24.564 1.00 55.31 C ATOM 761 C TYR A 52 4.857 -10.653 24.672 1.00 42.43 C ATOM 762 O TYR A 52 4.940 -11.361 25.675 1.00 21.44 O ATOM 763 CB TYR A 52 5.856 -8.752 25.956 1.00 75.30 C ATOM 764 CG TYR A 52 7.140 -9.198 26.617 1.00 62.00 C ATOM 765 CD1 TYR A 52 8.369 -8.995 26.001 1.00 53.12 C ATOM 766 CD2 TYR A 52 7.125 -9.822 27.859 1.00 44.43 C ATOM 767 CE1 TYR A 52 9.545 -9.401 26.601 1.00 73.32 C ATOM 768 CE2 TYR A 52 8.297 -10.230 28.467 1.00 74.11 C ATOM 769 CZ TYR A 52 9.504 -10.018 27.834 1.00 74.22 C ATOM 770 OH TYR A 52 10.673 -10.423 28.435 1.00 20.25 O ATOM 0 H TYR A 52 4.053 -8.080 24.060 1.00 35.53 H new ATOM 0 HA TYR A 52 6.614 -9.569 24.118 1.00 55.31 H new ATOM 0 HB2 TYR A 52 5.855 -7.665 25.879 1.00 75.30 H new ATOM 0 HB3 TYR A 52 5.015 -9.027 26.592 1.00 75.30 H new ATOM 0 HD1 TYR A 52 8.405 -8.511 25.036 1.00 53.12 H new ATOM 0 HD2 TYR A 52 6.182 -9.991 28.357 1.00 44.43 H new ATOM 0 HE1 TYR A 52 10.491 -9.236 26.107 1.00 73.32 H new ATOM 0 HE2 TYR A 52 8.268 -10.712 29.433 1.00 74.11 H new ATOM 0 HH TYR A 52 10.470 -10.839 29.299 1.00 20.25 H new ATOM 780 N THR A 53 4.093 -10.963 23.629 1.00 62.21 N ATOM 781 CA THR A 53 3.291 -12.180 23.605 1.00 40.34 C ATOM 782 C THR A 53 3.814 -13.163 22.563 1.00 2.45 C ATOM 783 O THR A 53 4.379 -12.762 21.545 1.00 1.23 O ATOM 784 CB THR A 53 1.812 -11.871 23.305 1.00 32.32 C ATOM 785 OG1 THR A 53 1.397 -10.708 24.030 1.00 24.24 O ATOM 786 CG2 THR A 53 0.927 -13.051 23.679 1.00 13.44 C ATOM 0 H THR A 53 4.013 -10.388 22.790 1.00 62.21 H new ATOM 0 HA THR A 53 3.368 -12.629 24.595 1.00 40.34 H new ATOM 0 HB THR A 53 1.712 -11.686 22.236 1.00 32.32 H new ATOM 0 HG1 THR A 53 0.489 -10.843 24.373 1.00 24.24 H new ATOM 0 HG21 THR A 53 -0.113 -12.810 23.459 1.00 13.44 H new ATOM 0 HG22 THR A 53 1.226 -13.927 23.104 1.00 13.44 H new ATOM 0 HG23 THR A 53 1.033 -13.262 24.743 1.00 13.44 H new ATOM 794 N HIS A 54 3.622 -14.452 22.824 1.00 2.14 N ATOM 795 CA HIS A 54 4.074 -15.493 21.908 1.00 2.20 C ATOM 796 C HIS A 54 3.458 -15.304 20.525 1.00 45.11 C ATOM 797 O HIS A 54 3.995 -15.782 19.526 1.00 22.34 O ATOM 798 CB HIS A 54 3.714 -16.875 22.455 1.00 43.51 C ATOM 799 CG HIS A 54 4.880 -17.608 23.044 1.00 13.43 C ATOM 800 ND1 HIS A 54 5.563 -17.164 24.157 1.00 62.13 N ATOM 801 CD2 HIS A 54 5.481 -18.761 22.670 1.00 32.35 C ATOM 802 CE1 HIS A 54 6.535 -18.012 24.441 1.00 64.34 C ATOM 803 NE2 HIS A 54 6.507 -18.991 23.554 1.00 53.11 N ATOM 0 H HIS A 54 3.157 -14.801 23.662 1.00 2.14 H new ATOM 0 HA HIS A 54 5.158 -15.418 21.817 1.00 2.20 H new ATOM 0 HB2 HIS A 54 2.942 -16.766 23.217 1.00 43.51 H new ATOM 0 HB3 HIS A 54 3.287 -17.475 21.651 1.00 43.51 H new ATOM 0 HD2 HIS A 54 5.205 -19.385 21.832 1.00 32.35 H new ATOM 0 HE1 HIS A 54 7.234 -17.921 25.259 1.00 64.34 H new ATOM 0 HE2 HIS A 54 7.143 -19.788 23.530 1.00 53.11 H new ATOM 811 N GLU A 55 2.329 -14.604 20.476 1.00 61.24 N ATOM 812 CA GLU A 55 1.641 -14.354 19.215 1.00 74.32 C ATOM 813 C GLU A 55 2.307 -13.216 18.447 1.00 21.41 C ATOM 814 O GLU A 55 2.182 -13.119 17.226 1.00 65.42 O ATOM 815 CB GLU A 55 0.169 -14.020 19.469 1.00 4.51 C ATOM 816 CG GLU A 55 -0.512 -14.969 20.440 1.00 21.30 C ATOM 817 CD GLU A 55 -1.910 -15.352 19.997 1.00 75.52 C ATOM 818 OE1 GLU A 55 -2.849 -14.570 20.254 1.00 50.41 O ATOM 819 OE2 GLU A 55 -2.067 -16.434 19.393 1.00 23.54 O ATOM 0 H GLU A 55 1.872 -14.201 21.294 1.00 61.24 H new ATOM 0 HA GLU A 55 1.702 -15.260 18.612 1.00 74.32 H new ATOM 0 HB2 GLU A 55 0.098 -13.004 19.857 1.00 4.51 H new ATOM 0 HB3 GLU A 55 -0.368 -14.038 18.520 1.00 4.51 H new ATOM 0 HG2 GLU A 55 0.092 -15.871 20.545 1.00 21.30 H new ATOM 0 HG3 GLU A 55 -0.562 -14.502 21.424 1.00 21.30 H new ATOM 826 N CYS A 56 3.015 -12.356 19.172 1.00 71.51 N ATOM 827 CA CYS A 56 3.701 -11.224 18.562 1.00 71.14 C ATOM 828 C CYS A 56 5.190 -11.515 18.396 1.00 74.14 C ATOM 829 O CYS A 56 6.006 -10.598 18.316 1.00 11.24 O ATOM 830 CB CYS A 56 3.507 -9.966 19.410 1.00 25.05 C ATOM 831 SG CYS A 56 3.829 -8.411 18.518 1.00 12.54 S ATOM 0 H CYS A 56 3.128 -12.422 20.184 1.00 71.51 H new ATOM 0 HA CYS A 56 3.269 -11.059 17.575 1.00 71.14 H new ATOM 0 HB2 CYS A 56 2.485 -9.950 19.789 1.00 25.05 H new ATOM 0 HB3 CYS A 56 4.167 -10.019 20.276 1.00 25.05 H new ATOM 836 N GLU A 57 5.534 -12.798 18.343 1.00 30.15 N ATOM 837 CA GLU A 57 6.924 -13.209 18.187 1.00 22.45 C ATOM 838 C GLU A 57 7.433 -12.885 16.786 1.00 64.51 C ATOM 839 O GLU A 57 8.508 -12.309 16.623 1.00 0.53 O ATOM 840 CB GLU A 57 7.070 -14.708 18.461 1.00 13.22 C ATOM 841 CG GLU A 57 8.482 -15.124 18.836 1.00 3.31 C ATOM 842 CD GLU A 57 8.520 -16.038 20.046 1.00 53.54 C ATOM 843 OE1 GLU A 57 7.659 -16.939 20.134 1.00 4.54 O ATOM 844 OE2 GLU A 57 9.408 -15.852 20.903 1.00 44.11 O ATOM 0 H GLU A 57 4.870 -13.570 18.406 1.00 30.15 H new ATOM 0 HA GLU A 57 7.523 -12.655 18.910 1.00 22.45 H new ATOM 0 HB2 GLU A 57 6.392 -14.989 19.266 1.00 13.22 H new ATOM 0 HB3 GLU A 57 6.760 -15.262 17.575 1.00 13.22 H new ATOM 0 HG2 GLU A 57 8.945 -15.630 17.989 1.00 3.31 H new ATOM 0 HG3 GLU A 57 9.077 -14.234 19.039 1.00 3.31 H new ATOM 851 N GLU A 58 6.653 -13.262 15.777 1.00 3.04 N ATOM 852 CA GLU A 58 7.026 -13.013 14.390 1.00 41.21 C ATOM 853 C GLU A 58 7.321 -11.533 14.163 1.00 11.21 C ATOM 854 O GLU A 58 8.099 -11.172 13.280 1.00 33.24 O ATOM 855 CB GLU A 58 5.911 -13.472 13.449 1.00 53.05 C ATOM 856 CG GLU A 58 6.124 -13.055 12.003 1.00 12.31 C ATOM 857 CD GLU A 58 5.008 -13.524 11.090 1.00 61.12 C ATOM 858 OE1 GLU A 58 3.836 -13.192 11.367 1.00 43.03 O ATOM 859 OE2 GLU A 58 5.306 -14.223 10.099 1.00 20.31 O ATOM 0 H GLU A 58 5.760 -13.740 15.895 1.00 3.04 H new ATOM 0 HA GLU A 58 7.930 -13.583 14.176 1.00 41.21 H new ATOM 0 HB2 GLU A 58 5.831 -14.558 13.497 1.00 53.05 H new ATOM 0 HB3 GLU A 58 4.962 -13.066 13.799 1.00 53.05 H new ATOM 0 HG2 GLU A 58 6.200 -11.969 11.949 1.00 12.31 H new ATOM 0 HG3 GLU A 58 7.072 -13.459 11.648 1.00 12.31 H new ATOM 866 N ALA A 59 6.693 -10.681 14.967 1.00 52.44 N ATOM 867 CA ALA A 59 6.888 -9.240 14.855 1.00 21.43 C ATOM 868 C ALA A 59 8.335 -8.858 15.149 1.00 70.43 C ATOM 869 O ALA A 59 8.862 -7.902 14.579 1.00 32.12 O ATOM 870 CB ALA A 59 5.945 -8.506 15.796 1.00 10.43 C ATOM 0 H ALA A 59 6.045 -10.963 15.703 1.00 52.44 H new ATOM 0 HA ALA A 59 6.663 -8.946 13.830 1.00 21.43 H new ATOM 0 HB1 ALA A 59 6.101 -7.431 15.702 1.00 10.43 H new ATOM 0 HB2 ALA A 59 4.914 -8.747 15.538 1.00 10.43 H new ATOM 0 HB3 ALA A 59 6.144 -8.813 16.823 1.00 10.43 H new ATOM 876 N ILE A 60 8.971 -9.610 16.040 1.00 24.42 N ATOM 877 CA ILE A 60 10.358 -9.350 16.408 1.00 15.11 C ATOM 878 C ILE A 60 11.274 -9.433 15.192 1.00 21.53 C ATOM 879 O ILE A 60 11.984 -8.481 14.869 1.00 54.32 O ATOM 880 CB ILE A 60 10.852 -10.341 17.479 1.00 54.24 C ATOM 881 CG1 ILE A 60 9.971 -10.258 18.727 1.00 75.33 C ATOM 882 CG2 ILE A 60 12.305 -10.060 17.830 1.00 51.20 C ATOM 883 CD1 ILE A 60 9.915 -8.875 19.337 1.00 60.22 C ATOM 0 H ILE A 60 8.549 -10.404 16.521 1.00 24.42 H new ATOM 0 HA ILE A 60 10.392 -8.340 16.817 1.00 15.11 H new ATOM 0 HB ILE A 60 10.785 -11.352 17.077 1.00 54.24 H new ATOM 0 HG12 ILE A 60 8.960 -10.574 18.470 1.00 75.33 H new ATOM 0 HG13 ILE A 60 10.344 -10.960 19.473 1.00 75.33 H new ATOM 0 HG21 ILE A 60 12.640 -10.768 18.588 1.00 51.20 H new ATOM 0 HG22 ILE A 60 12.922 -10.165 16.937 1.00 51.20 H new ATOM 0 HG23 ILE A 60 12.396 -9.045 18.217 1.00 51.20 H new ATOM 0 HD11 ILE A 60 9.273 -8.891 20.217 1.00 60.22 H new ATOM 0 HD12 ILE A 60 10.919 -8.564 19.626 1.00 60.22 H new ATOM 0 HD13 ILE A 60 9.513 -8.172 18.608 1.00 60.22 H new ATOM 895 N LYS A 61 11.253 -10.580 14.520 1.00 2.53 N ATOM 896 CA LYS A 61 12.079 -10.788 13.337 1.00 24.52 C ATOM 897 C LYS A 61 11.698 -9.813 12.228 1.00 4.02 C ATOM 898 O LYS A 61 12.562 -9.285 11.529 1.00 23.42 O ATOM 899 CB LYS A 61 11.935 -12.228 12.837 1.00 43.51 C ATOM 900 CG LYS A 61 10.496 -12.644 12.588 1.00 51.55 C ATOM 901 CD LYS A 61 10.405 -14.087 12.121 1.00 4.13 C ATOM 902 CE LYS A 61 10.601 -14.200 10.617 1.00 25.12 C ATOM 903 NZ LYS A 61 10.435 -15.601 10.140 1.00 53.20 N ATOM 0 H LYS A 61 10.673 -11.379 14.775 1.00 2.53 H new ATOM 0 HA LYS A 61 13.118 -10.607 13.613 1.00 24.52 H new ATOM 0 HB2 LYS A 61 12.502 -12.341 11.913 1.00 43.51 H new ATOM 0 HB3 LYS A 61 12.378 -12.904 13.568 1.00 43.51 H new ATOM 0 HG2 LYS A 61 9.917 -12.520 13.503 1.00 51.55 H new ATOM 0 HG3 LYS A 61 10.052 -11.989 11.838 1.00 51.55 H new ATOM 0 HD2 LYS A 61 11.159 -14.684 12.633 1.00 4.13 H new ATOM 0 HD3 LYS A 61 9.433 -14.498 12.394 1.00 4.13 H new ATOM 0 HE2 LYS A 61 9.884 -13.556 10.108 1.00 25.12 H new ATOM 0 HE3 LYS A 61 11.596 -13.842 10.352 1.00 25.12 H new ATOM 0 HZ1 LYS A 61 10.576 -15.636 9.110 1.00 53.20 H new ATOM 0 HZ2 LYS A 61 11.135 -16.212 10.607 1.00 53.20 H new ATOM 0 HZ3 LYS A 61 9.477 -15.935 10.370 1.00 53.20 H new ATOM 917 N ASN A 62 10.399 -9.577 12.074 1.00 25.12 N ATOM 918 CA ASN A 62 9.905 -8.664 11.051 1.00 54.25 C ATOM 919 C ASN A 62 10.316 -7.227 11.358 1.00 31.33 C ATOM 920 O ASN A 62 10.409 -6.392 10.460 1.00 43.41 O ATOM 921 CB ASN A 62 8.381 -8.759 10.946 1.00 1.22 C ATOM 922 CG ASN A 62 7.803 -7.740 9.983 1.00 12.35 C ATOM 923 OD1 ASN A 62 7.292 -6.699 10.397 1.00 43.51 O ATOM 924 ND2 ASN A 62 7.880 -8.036 8.691 1.00 24.24 N ATOM 0 H ASN A 62 9.670 -10.005 12.645 1.00 25.12 H new ATOM 0 HA ASN A 62 10.347 -8.953 10.098 1.00 54.25 H new ATOM 0 HB2 ASN A 62 8.104 -9.761 10.620 1.00 1.22 H new ATOM 0 HB3 ASN A 62 7.942 -8.612 11.933 1.00 1.22 H new ATOM 0 HD21 ASN A 62 7.507 -7.389 7.996 1.00 24.24 H new ATOM 0 HD22 ASN A 62 8.312 -8.911 8.393 1.00 24.24 H new ATOM 931 N ALA A 63 10.561 -6.948 12.634 1.00 20.34 N ATOM 932 CA ALA A 63 10.965 -5.614 13.061 1.00 71.23 C ATOM 933 C ALA A 63 12.484 -5.486 13.099 1.00 70.44 C ATOM 934 O ALA A 63 13.213 -6.477 13.161 1.00 40.44 O ATOM 935 CB ALA A 63 10.372 -5.294 14.425 1.00 62.10 C ATOM 0 H ALA A 63 10.487 -7.628 13.390 1.00 20.34 H new ATOM 0 HA ALA A 63 10.584 -4.896 12.334 1.00 71.23 H new ATOM 0 HB1 ALA A 63 10.682 -4.295 14.731 1.00 62.10 H new ATOM 0 HB2 ALA A 63 9.284 -5.335 14.367 1.00 62.10 H new ATOM 0 HB3 ALA A 63 10.724 -6.023 15.155 1.00 62.10 H new ATOM 941 N PRO A 64 12.975 -4.239 13.060 1.00 52.33 N ATOM 942 CA PRO A 64 14.412 -3.952 13.088 1.00 21.23 C ATOM 943 C PRO A 64 15.038 -4.261 14.444 1.00 31.11 C ATOM 944 O PRO A 64 14.703 -3.635 15.450 1.00 60.01 O ATOM 945 CB PRO A 64 14.480 -2.451 12.797 1.00 5.03 C ATOM 946 CG PRO A 64 13.163 -1.918 13.245 1.00 63.01 C ATOM 947 CD PRO A 64 12.164 -3.012 12.985 1.00 3.54 C ATOM 0 HA PRO A 64 14.964 -4.563 12.374 1.00 21.23 H new ATOM 0 HB2 PRO A 64 15.302 -1.980 13.336 1.00 5.03 H new ATOM 0 HB3 PRO A 64 14.644 -2.260 11.736 1.00 5.03 H new ATOM 0 HG2 PRO A 64 13.188 -1.655 14.303 1.00 63.01 H new ATOM 0 HG3 PRO A 64 12.902 -1.012 12.697 1.00 63.01 H new ATOM 0 HD2 PRO A 64 11.366 -3.012 13.727 1.00 3.54 H new ATOM 0 HD3 PRO A 64 11.692 -2.901 12.009 1.00 3.54 H new ATOM 955 N ARG A 65 15.948 -5.229 14.464 1.00 61.22 N ATOM 956 CA ARG A 65 16.620 -5.621 15.697 1.00 61.11 C ATOM 957 C ARG A 65 17.993 -4.963 15.801 1.00 70.44 C ATOM 958 O ARG A 65 18.567 -4.509 14.811 1.00 63.11 O ATOM 959 CB ARG A 65 16.765 -7.143 15.762 1.00 4.41 C ATOM 960 CG ARG A 65 15.686 -7.823 16.589 1.00 43.33 C ATOM 961 CD ARG A 65 16.201 -9.099 17.236 1.00 43.15 C ATOM 962 NE ARG A 65 15.577 -10.291 16.668 1.00 41.24 N ATOM 963 CZ ARG A 65 15.563 -11.473 17.274 1.00 42.23 C ATOM 964 NH1 ARG A 65 16.136 -11.620 18.460 1.00 11.24 N ATOM 965 NH2 ARG A 65 14.975 -12.511 16.693 1.00 51.32 N ATOM 0 H ARG A 65 16.237 -5.756 13.640 1.00 61.22 H new ATOM 0 HA ARG A 65 16.011 -5.285 16.536 1.00 61.11 H new ATOM 0 HB2 ARG A 65 16.742 -7.545 14.749 1.00 4.41 H new ATOM 0 HB3 ARG A 65 17.741 -7.389 16.181 1.00 4.41 H new ATOM 0 HG2 ARG A 65 15.333 -7.139 17.361 1.00 43.33 H new ATOM 0 HG3 ARG A 65 14.831 -8.055 15.954 1.00 43.33 H new ATOM 0 HD2 ARG A 65 17.282 -9.160 17.108 1.00 43.15 H new ATOM 0 HD3 ARG A 65 16.008 -9.065 18.308 1.00 43.15 H new ATOM 0 HE ARG A 65 15.127 -10.212 15.756 1.00 41.24 H new ATOM 0 HH11 ARG A 65 16.589 -10.824 18.910 1.00 11.24 H new ATOM 0 HH12 ARG A 65 16.124 -12.529 18.923 1.00 11.24 H new ATOM 0 HH21 ARG A 65 14.533 -12.402 15.780 1.00 51.32 H new ATOM 0 HH22 ARG A 65 14.965 -13.418 17.159 1.00 51.32 H new ATOM 979 N PRO A 66 18.533 -4.910 17.027 1.00 14.24 N ATOM 980 CA PRO A 66 19.844 -4.310 17.290 1.00 40.31 C ATOM 981 C PRO A 66 20.987 -5.141 16.717 1.00 51.42 C ATOM 982 O PRO A 66 21.031 -6.358 16.894 1.00 63.04 O ATOM 983 CB PRO A 66 19.920 -4.278 18.818 1.00 1.04 C ATOM 984 CG PRO A 66 19.014 -5.373 19.266 1.00 41.25 C ATOM 985 CD PRO A 66 17.904 -5.431 18.253 1.00 62.53 C ATOM 0 HA PRO A 66 19.944 -3.330 16.824 1.00 40.31 H new ATOM 0 HB2 PRO A 66 20.940 -4.440 19.167 1.00 1.04 H new ATOM 0 HB3 PRO A 66 19.599 -3.313 19.210 1.00 1.04 H new ATOM 0 HG2 PRO A 66 19.546 -6.323 19.317 1.00 41.25 H new ATOM 0 HG3 PRO A 66 18.622 -5.172 20.263 1.00 41.25 H new ATOM 0 HD2 PRO A 66 17.538 -6.449 18.116 1.00 62.53 H new ATOM 0 HD3 PRO A 66 17.051 -4.824 18.556 1.00 62.53 H new TER 993 PRO A 66