USER MOD reduce.3.24.130724 H: found=0, std=0, add=481, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 485 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 44 SER OG : rot 101:sc= 0.548 USER MOD Set 1.2: A 84 THR OG1 : rot 180:sc= 0.506 USER MOD Single : A 25 MET CE :methyl 177:sc= -0.748 (180deg=-0.757) USER MOD Single : A 26 LYS NZ :NH3+ -171:sc= -0.0249 (180deg=-0.197) USER MOD Single : A 27 LYS NZ :NH3+ 178:sc= 0.605 (180deg=0.57) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ -175:sc=-0.000546 (180deg=-0.0569) USER MOD Single : A 35 SER OG : rot 180:sc= 0.00583 USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ -114:sc= 0.637 (180deg=-0.217) USER MOD Single : A 42 THR OG1 : rot -103:sc= 0.35 USER MOD Single : A 45 THR OG1 : rot 113:sc= -0.39 USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 MET CE :methyl -128:sc= -0.0876 (180deg=-2.6!) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 60 LYS NZ :NH3+ -178:sc= 0.267 (180deg=0.26) USER MOD Single : A 61 LYS NZ :NH3+ -168:sc= 0.568 (180deg=0.415) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 73 THR OG1 : rot 180:sc= 0 USER MOD Single : A 88 TYR OH : rot 180:sc= 0 USER MOD Single : A 89 LYS NZ :NH3+ -170:sc= -0.805 (180deg=-1.3) USER MOD Single : A 90 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 91 LYS NZ :NH3+ -166:sc= -0.0313 (180deg=-0.247) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 22 0.505 2.503 8.489 1.00 74.11 N ATOM 2 CA ALA A 22 0.161 2.311 7.065 1.00 31.44 C ATOM 3 C ALA A 22 -1.177 1.564 6.953 1.00 42.04 C ATOM 4 O ALA A 22 -1.390 0.561 7.645 1.00 15.21 O ATOM 5 CB ALA A 22 1.285 1.561 6.332 1.00 40.13 C ATOM 0 HA ALA A 22 0.053 3.285 6.587 1.00 31.44 H new ATOM 0 HB1 ALA A 22 1.012 1.430 5.285 1.00 40.13 H new ATOM 0 HB2 ALA A 22 2.209 2.136 6.397 1.00 40.13 H new ATOM 0 HB3 ALA A 22 1.432 0.585 6.794 1.00 40.13 H new ATOM 13 N GLU A 23 -2.080 2.070 6.099 1.00 50.32 N ATOM 14 CA GLU A 23 -3.416 1.468 5.870 1.00 42.32 C ATOM 15 C GLU A 23 -3.423 0.680 4.553 1.00 21.24 C ATOM 16 O GLU A 23 -2.579 0.913 3.691 1.00 1.02 O ATOM 17 CB GLU A 23 -4.497 2.580 5.839 1.00 13.32 C ATOM 18 CG GLU A 23 -4.269 3.658 4.758 1.00 4.42 C ATOM 19 CD GLU A 23 -5.326 4.771 4.777 1.00 2.52 C ATOM 20 OE1 GLU A 23 -5.190 5.713 5.591 1.00 4.13 O ATOM 21 OE2 GLU A 23 -6.297 4.705 3.992 1.00 53.44 O ATOM 0 H GLU A 23 -1.911 2.909 5.544 1.00 50.32 H new ATOM 0 HA GLU A 23 -3.641 0.781 6.686 1.00 42.32 H new ATOM 0 HB2 GLU A 23 -5.471 2.119 5.676 1.00 13.32 H new ATOM 0 HB3 GLU A 23 -4.533 3.063 6.815 1.00 13.32 H new ATOM 0 HG2 GLU A 23 -3.283 4.101 4.899 1.00 4.42 H new ATOM 0 HG3 GLU A 23 -4.268 3.184 3.777 1.00 4.42 H new ATOM 28 N ILE A 24 -4.371 -0.252 4.407 1.00 20.55 N ATOM 29 CA ILE A 24 -4.544 -1.033 3.170 1.00 24.33 C ATOM 30 C ILE A 24 -5.787 -0.539 2.412 1.00 32.25 C ATOM 31 O ILE A 24 -6.886 -0.487 2.982 1.00 71.33 O ATOM 32 CB ILE A 24 -4.703 -2.575 3.463 1.00 24.21 C ATOM 33 CG1 ILE A 24 -3.429 -3.167 4.142 1.00 73.45 C ATOM 34 CG2 ILE A 24 -5.044 -3.362 2.173 1.00 1.52 C ATOM 35 CD1 ILE A 24 -2.192 -3.254 3.257 1.00 32.45 C ATOM 0 H ILE A 24 -5.040 -0.488 5.139 1.00 20.55 H new ATOM 0 HA ILE A 24 -3.647 -0.890 2.567 1.00 24.33 H new ATOM 0 HB ILE A 24 -5.535 -2.682 4.159 1.00 24.21 H new ATOM 0 HG12 ILE A 24 -3.188 -2.559 5.014 1.00 73.45 H new ATOM 0 HG13 ILE A 24 -3.664 -4.167 4.506 1.00 73.45 H new ATOM 0 HG21 ILE A 24 -5.147 -4.421 2.409 1.00 1.52 H new ATOM 0 HG22 ILE A 24 -5.980 -2.990 1.757 1.00 1.52 H new ATOM 0 HG23 ILE A 24 -4.245 -3.229 1.444 1.00 1.52 H new ATOM 0 HD11 ILE A 24 -1.366 -3.679 3.827 1.00 32.45 H new ATOM 0 HD12 ILE A 24 -2.404 -3.889 2.397 1.00 32.45 H new ATOM 0 HD13 ILE A 24 -1.920 -2.256 2.913 1.00 32.45 H new ATOM 47 N MET A 25 -5.595 -0.163 1.135 1.00 21.21 N ATOM 48 CA MET A 25 -6.692 0.037 0.163 1.00 52.54 C ATOM 49 C MET A 25 -6.320 -0.682 -1.141 1.00 40.21 C ATOM 50 O MET A 25 -5.139 -0.746 -1.502 1.00 2.11 O ATOM 51 CB MET A 25 -6.995 1.546 -0.113 1.00 32.01 C ATOM 52 CG MET A 25 -7.526 2.334 1.101 1.00 34.00 C ATOM 53 SD MET A 25 -8.250 3.939 0.669 1.00 41.44 S ATOM 54 CE MET A 25 -6.880 4.789 -0.110 1.00 64.21 C ATOM 0 H MET A 25 -4.670 0.012 0.743 1.00 21.21 H new ATOM 0 HA MET A 25 -7.604 -0.380 0.589 1.00 52.54 H new ATOM 0 HB2 MET A 25 -6.083 2.026 -0.468 1.00 32.01 H new ATOM 0 HB3 MET A 25 -7.725 1.613 -0.919 1.00 32.01 H new ATOM 0 HG2 MET A 25 -8.277 1.733 1.613 1.00 34.00 H new ATOM 0 HG3 MET A 25 -6.710 2.492 1.806 1.00 34.00 H new ATOM 0 HE1 MET A 25 -7.212 5.764 -0.467 1.00 64.21 H new ATOM 0 HE2 MET A 25 -6.076 4.922 0.613 1.00 64.21 H new ATOM 0 HE3 MET A 25 -6.517 4.199 -0.952 1.00 64.21 H new ATOM 64 N LYS A 26 -7.328 -1.247 -1.828 1.00 3.13 N ATOM 65 CA LYS A 26 -7.138 -1.900 -3.131 1.00 33.13 C ATOM 66 C LYS A 26 -6.943 -0.825 -4.216 1.00 13.32 C ATOM 67 O LYS A 26 -7.380 0.319 -4.032 1.00 54.40 O ATOM 68 CB LYS A 26 -8.354 -2.814 -3.439 1.00 41.11 C ATOM 69 CG LYS A 26 -8.103 -3.933 -4.493 1.00 42.43 C ATOM 70 CD LYS A 26 -8.603 -3.611 -5.924 1.00 0.12 C ATOM 71 CE LYS A 26 -10.130 -3.416 -5.979 1.00 41.24 C ATOM 72 NZ LYS A 26 -10.874 -4.562 -5.392 1.00 41.32 N ATOM 0 H LYS A 26 -8.292 -1.263 -1.496 1.00 3.13 H new ATOM 0 HA LYS A 26 -6.247 -2.527 -3.112 1.00 33.13 H new ATOM 0 HB2 LYS A 26 -8.680 -3.281 -2.510 1.00 41.11 H new ATOM 0 HB3 LYS A 26 -9.177 -2.189 -3.787 1.00 41.11 H new ATOM 0 HG2 LYS A 26 -7.033 -4.137 -4.536 1.00 42.43 H new ATOM 0 HG3 LYS A 26 -8.589 -4.847 -4.152 1.00 42.43 H new ATOM 0 HD2 LYS A 26 -8.110 -2.708 -6.284 1.00 0.12 H new ATOM 0 HD3 LYS A 26 -8.318 -4.420 -6.597 1.00 0.12 H new ATOM 0 HE2 LYS A 26 -10.396 -2.503 -5.445 1.00 41.24 H new ATOM 0 HE3 LYS A 26 -10.438 -3.280 -7.016 1.00 41.24 H new ATOM 0 HZ1 LYS A 26 -11.889 -4.454 -5.589 1.00 41.32 H new ATOM 0 HZ2 LYS A 26 -10.532 -5.450 -5.812 1.00 41.32 H new ATOM 0 HZ3 LYS A 26 -10.721 -4.585 -4.363 1.00 41.32 H new ATOM 86 N LYS A 27 -6.305 -1.219 -5.335 1.00 14.44 N ATOM 87 CA LYS A 27 -5.931 -0.318 -6.442 1.00 34.43 C ATOM 88 C LYS A 27 -7.111 0.569 -6.910 1.00 43.30 C ATOM 89 O LYS A 27 -6.977 1.793 -6.987 1.00 5.32 O ATOM 90 CB LYS A 27 -5.368 -1.167 -7.619 1.00 35.14 C ATOM 91 CG LYS A 27 -4.733 -0.364 -8.783 1.00 35.03 C ATOM 92 CD LYS A 27 -3.529 0.515 -8.339 1.00 72.22 C ATOM 93 CE LYS A 27 -2.875 1.267 -9.511 1.00 23.32 C ATOM 94 NZ LYS A 27 -3.856 2.086 -10.257 1.00 71.50 N ATOM 0 H LYS A 27 -6.031 -2.188 -5.498 1.00 14.44 H new ATOM 0 HA LYS A 27 -5.164 0.367 -6.080 1.00 34.43 H new ATOM 0 HB2 LYS A 27 -4.618 -1.852 -7.223 1.00 35.14 H new ATOM 0 HB3 LYS A 27 -6.176 -1.778 -8.022 1.00 35.14 H new ATOM 0 HG2 LYS A 27 -4.402 -1.058 -9.556 1.00 35.03 H new ATOM 0 HG3 LYS A 27 -5.494 0.274 -9.232 1.00 35.03 H new ATOM 0 HD2 LYS A 27 -3.866 1.236 -7.594 1.00 72.22 H new ATOM 0 HD3 LYS A 27 -2.783 -0.116 -7.857 1.00 72.22 H new ATOM 0 HE2 LYS A 27 -2.080 1.909 -9.132 1.00 23.32 H new ATOM 0 HE3 LYS A 27 -2.411 0.550 -10.188 1.00 23.32 H new ATOM 0 HZ1 LYS A 27 -3.370 2.603 -11.017 1.00 71.50 H new ATOM 0 HZ2 LYS A 27 -4.583 1.467 -10.669 1.00 71.50 H new ATOM 0 HZ3 LYS A 27 -4.305 2.765 -9.610 1.00 71.50 H new ATOM 108 N THR A 28 -8.280 -0.061 -7.124 1.00 13.41 N ATOM 109 CA THR A 28 -9.487 0.624 -7.639 1.00 2.31 C ATOM 110 C THR A 28 -10.036 1.655 -6.622 1.00 1.41 C ATOM 111 O THR A 28 -10.362 2.793 -6.990 1.00 32.03 O ATOM 112 CB THR A 28 -10.601 -0.414 -7.988 1.00 63.03 C ATOM 113 OG1 THR A 28 -10.046 -1.449 -8.818 1.00 21.12 O ATOM 114 CG2 THR A 28 -11.814 0.222 -8.703 1.00 61.40 C ATOM 0 H THR A 28 -8.418 -1.056 -6.947 1.00 13.41 H new ATOM 0 HA THR A 28 -9.195 1.158 -8.543 1.00 2.31 H new ATOM 0 HB THR A 28 -10.963 -0.825 -7.046 1.00 63.03 H new ATOM 0 HG1 THR A 28 -10.743 -2.102 -9.037 1.00 21.12 H new ATOM 0 HG21 THR A 28 -12.554 -0.549 -8.919 1.00 61.40 H new ATOM 0 HG22 THR A 28 -12.258 0.981 -8.060 1.00 61.40 H new ATOM 0 HG23 THR A 28 -11.487 0.683 -9.635 1.00 61.40 H new ATOM 122 N ASP A 29 -10.099 1.239 -5.338 1.00 3.33 N ATOM 123 CA ASP A 29 -10.567 2.095 -4.220 1.00 44.31 C ATOM 124 C ASP A 29 -9.640 3.301 -4.035 1.00 12.12 C ATOM 125 O ASP A 29 -10.088 4.414 -3.725 1.00 72.33 O ATOM 126 CB ASP A 29 -10.624 1.280 -2.901 1.00 63.21 C ATOM 127 CG ASP A 29 -11.601 0.099 -2.976 1.00 63.01 C ATOM 128 OD1 ASP A 29 -11.209 -0.982 -3.476 1.00 71.52 O ATOM 129 OD2 ASP A 29 -12.771 0.250 -2.557 1.00 61.41 O ATOM 0 H ASP A 29 -9.827 0.301 -5.045 1.00 3.33 H new ATOM 0 HA ASP A 29 -11.567 2.452 -4.466 1.00 44.31 H new ATOM 0 HB2 ASP A 29 -9.627 0.907 -2.666 1.00 63.21 H new ATOM 0 HB3 ASP A 29 -10.919 1.939 -2.084 1.00 63.21 H new ATOM 134 N PHE A 30 -8.347 3.049 -4.263 1.00 51.32 N ATOM 135 CA PHE A 30 -7.292 4.038 -4.097 1.00 64.32 C ATOM 136 C PHE A 30 -7.321 5.092 -5.217 1.00 75.32 C ATOM 137 O PHE A 30 -7.129 6.277 -4.937 1.00 73.21 O ATOM 138 CB PHE A 30 -5.915 3.340 -4.063 1.00 72.25 C ATOM 139 CG PHE A 30 -4.753 4.328 -4.037 1.00 51.21 C ATOM 140 CD1 PHE A 30 -4.417 4.990 -2.864 1.00 71.12 C ATOM 141 CD2 PHE A 30 -4.029 4.628 -5.197 1.00 4.34 C ATOM 142 CE1 PHE A 30 -3.401 5.908 -2.843 1.00 2.33 C ATOM 143 CE2 PHE A 30 -3.010 5.547 -5.169 1.00 10.40 C ATOM 144 CZ PHE A 30 -2.702 6.189 -3.990 1.00 42.14 C ATOM 0 H PHE A 30 -8.006 2.139 -4.572 1.00 51.32 H new ATOM 0 HA PHE A 30 -7.463 4.553 -3.151 1.00 64.32 H new ATOM 0 HB2 PHE A 30 -5.860 2.698 -3.184 1.00 72.25 H new ATOM 0 HB3 PHE A 30 -5.818 2.695 -4.936 1.00 72.25 H new ATOM 0 HD1 PHE A 30 -4.964 4.778 -1.957 1.00 71.12 H new ATOM 0 HD2 PHE A 30 -4.275 4.131 -6.124 1.00 4.34 H new ATOM 0 HE1 PHE A 30 -3.149 6.412 -1.922 1.00 2.33 H new ATOM 0 HE2 PHE A 30 -2.452 5.766 -6.067 1.00 10.40 H new ATOM 0 HZ PHE A 30 -1.905 6.918 -3.968 1.00 42.14 H new ATOM 154 N ASP A 31 -7.533 4.641 -6.476 1.00 1.42 N ATOM 155 CA ASP A 31 -7.490 5.520 -7.676 1.00 13.02 C ATOM 156 C ASP A 31 -8.425 6.730 -7.538 1.00 4.14 C ATOM 157 O ASP A 31 -8.077 7.852 -7.936 1.00 21.22 O ATOM 158 CB ASP A 31 -7.807 4.722 -8.976 1.00 71.43 C ATOM 159 CG ASP A 31 -6.648 3.812 -9.433 1.00 64.32 C ATOM 160 OD1 ASP A 31 -5.491 4.294 -9.472 1.00 24.34 O ATOM 161 OD2 ASP A 31 -6.885 2.639 -9.800 1.00 75.23 O ATOM 0 H ASP A 31 -7.738 3.665 -6.691 1.00 1.42 H new ATOM 0 HA ASP A 31 -6.472 5.901 -7.751 1.00 13.02 H new ATOM 0 HB2 ASP A 31 -8.695 4.112 -8.812 1.00 71.43 H new ATOM 0 HB3 ASP A 31 -8.045 5.424 -9.775 1.00 71.43 H new ATOM 166 N LYS A 32 -9.556 6.498 -6.862 1.00 12.02 N ATOM 167 CA LYS A 32 -10.591 7.518 -6.602 1.00 13.22 C ATOM 168 C LYS A 32 -10.026 8.726 -5.802 1.00 25.14 C ATOM 169 O LYS A 32 -10.521 9.854 -5.928 1.00 35.15 O ATOM 170 CB LYS A 32 -11.755 6.857 -5.820 1.00 54.42 C ATOM 171 CG LYS A 32 -12.280 5.545 -6.451 1.00 71.14 C ATOM 172 CD LYS A 32 -13.388 4.854 -5.622 1.00 33.11 C ATOM 173 CE LYS A 32 -13.763 3.471 -6.194 1.00 12.13 C ATOM 174 NZ LYS A 32 -14.175 3.540 -7.625 1.00 32.11 N ATOM 0 H LYS A 32 -9.786 5.584 -6.472 1.00 12.02 H new ATOM 0 HA LYS A 32 -10.946 7.904 -7.557 1.00 13.22 H new ATOM 0 HB2 LYS A 32 -11.423 6.650 -4.803 1.00 54.42 H new ATOM 0 HB3 LYS A 32 -12.579 7.567 -5.748 1.00 54.42 H new ATOM 0 HG2 LYS A 32 -12.666 5.761 -7.447 1.00 71.14 H new ATOM 0 HG3 LYS A 32 -11.447 4.853 -6.575 1.00 71.14 H new ATOM 0 HD2 LYS A 32 -13.052 4.741 -4.591 1.00 33.11 H new ATOM 0 HD3 LYS A 32 -14.274 5.489 -5.600 1.00 33.11 H new ATOM 0 HE2 LYS A 32 -12.912 2.797 -6.096 1.00 12.13 H new ATOM 0 HE3 LYS A 32 -14.575 3.045 -5.605 1.00 12.13 H new ATOM 0 HZ1 LYS A 32 -14.498 2.602 -7.939 1.00 32.11 H new ATOM 0 HZ2 LYS A 32 -14.950 4.226 -7.731 1.00 32.11 H new ATOM 0 HZ3 LYS A 32 -13.366 3.840 -8.205 1.00 32.11 H new ATOM 188 N VAL A 33 -8.996 8.460 -4.967 1.00 74.15 N ATOM 189 CA VAL A 33 -8.299 9.489 -4.153 1.00 14.53 C ATOM 190 C VAL A 33 -6.781 9.514 -4.464 1.00 41.15 C ATOM 191 O VAL A 33 -6.004 10.057 -3.677 1.00 44.22 O ATOM 192 CB VAL A 33 -8.530 9.235 -2.606 1.00 1.43 C ATOM 193 CG1 VAL A 33 -10.012 9.452 -2.201 1.00 23.14 C ATOM 194 CG2 VAL A 33 -8.047 7.820 -2.184 1.00 21.25 C ATOM 0 H VAL A 33 -8.621 7.521 -4.836 1.00 74.15 H new ATOM 0 HA VAL A 33 -8.721 10.459 -4.417 1.00 14.53 H new ATOM 0 HB VAL A 33 -7.929 9.971 -2.071 1.00 1.43 H new ATOM 0 HG11 VAL A 33 -10.128 9.268 -1.133 1.00 23.14 H new ATOM 0 HG12 VAL A 33 -10.304 10.478 -2.426 1.00 23.14 H new ATOM 0 HG13 VAL A 33 -10.646 8.763 -2.759 1.00 23.14 H new ATOM 0 HG21 VAL A 33 -8.220 7.680 -1.117 1.00 21.25 H new ATOM 0 HG22 VAL A 33 -8.599 7.065 -2.744 1.00 21.25 H new ATOM 0 HG23 VAL A 33 -6.982 7.721 -2.395 1.00 21.25 H new ATOM 204 N ALA A 34 -6.365 8.958 -5.631 1.00 4.23 N ATOM 205 CA ALA A 34 -4.919 8.831 -5.989 1.00 11.02 C ATOM 206 C ALA A 34 -4.205 10.199 -6.066 1.00 34.33 C ATOM 207 O ALA A 34 -3.016 10.315 -5.723 1.00 44.13 O ATOM 208 CB ALA A 34 -4.757 8.078 -7.316 1.00 24.34 C ATOM 0 H ALA A 34 -7.002 8.591 -6.339 1.00 4.23 H new ATOM 0 HA ALA A 34 -4.445 8.263 -5.189 1.00 11.02 H new ATOM 0 HB1 ALA A 34 -3.698 7.995 -7.560 1.00 24.34 H new ATOM 0 HB2 ALA A 34 -5.187 7.081 -7.223 1.00 24.34 H new ATOM 0 HB3 ALA A 34 -5.271 8.622 -8.108 1.00 24.34 H new ATOM 214 N SER A 35 -4.962 11.226 -6.481 1.00 11.35 N ATOM 215 CA SER A 35 -4.474 12.615 -6.625 1.00 70.34 C ATOM 216 C SER A 35 -4.128 13.271 -5.263 1.00 65.30 C ATOM 217 O SER A 35 -3.552 14.363 -5.233 1.00 43.23 O ATOM 218 CB SER A 35 -5.543 13.441 -7.375 1.00 24.04 C ATOM 219 OG SER A 35 -6.820 13.286 -6.773 1.00 44.53 O ATOM 0 H SER A 35 -5.945 11.118 -6.731 1.00 11.35 H new ATOM 0 HA SER A 35 -3.545 12.593 -7.195 1.00 70.34 H new ATOM 0 HB2 SER A 35 -5.261 14.494 -7.373 1.00 24.04 H new ATOM 0 HB3 SER A 35 -5.587 13.125 -8.417 1.00 24.04 H new ATOM 0 HG SER A 35 -7.480 13.819 -7.264 1.00 44.53 H new ATOM 225 N GLU A 36 -4.485 12.599 -4.148 1.00 62.24 N ATOM 226 CA GLU A 36 -4.144 13.047 -2.782 1.00 64.01 C ATOM 227 C GLU A 36 -2.745 12.542 -2.372 1.00 2.35 C ATOM 228 O GLU A 36 -2.241 12.921 -1.311 1.00 43.23 O ATOM 229 CB GLU A 36 -5.202 12.500 -1.777 1.00 13.25 C ATOM 230 CG GLU A 36 -6.671 12.842 -2.112 1.00 14.43 C ATOM 231 CD GLU A 36 -7.009 14.330 -1.980 1.00 25.41 C ATOM 232 OE1 GLU A 36 -6.719 15.108 -2.911 1.00 32.44 O ATOM 233 OE2 GLU A 36 -7.558 14.730 -0.935 1.00 13.43 O ATOM 0 H GLU A 36 -5.018 11.730 -4.170 1.00 62.24 H new ATOM 0 HA GLU A 36 -4.141 14.137 -2.767 1.00 64.01 H new ATOM 0 HB2 GLU A 36 -5.102 11.416 -1.724 1.00 13.25 H new ATOM 0 HB3 GLU A 36 -4.973 12.890 -0.785 1.00 13.25 H new ATOM 0 HG2 GLU A 36 -6.885 12.520 -3.131 1.00 14.43 H new ATOM 0 HG3 GLU A 36 -7.326 12.271 -1.453 1.00 14.43 H new ATOM 240 N TYR A 37 -2.132 11.661 -3.207 1.00 1.44 N ATOM 241 CA TYR A 37 -0.932 10.868 -2.820 1.00 22.51 C ATOM 242 C TYR A 37 0.208 10.966 -3.853 1.00 12.44 C ATOM 243 O TYR A 37 0.059 11.597 -4.907 1.00 24.40 O ATOM 244 CB TYR A 37 -1.350 9.388 -2.601 1.00 43.10 C ATOM 245 CG TYR A 37 -2.396 9.231 -1.484 1.00 24.21 C ATOM 246 CD1 TYR A 37 -2.025 9.336 -0.151 1.00 73.32 C ATOM 247 CD2 TYR A 37 -3.750 9.042 -1.764 1.00 50.12 C ATOM 248 CE1 TYR A 37 -2.953 9.260 0.858 1.00 22.31 C ATOM 249 CE2 TYR A 37 -4.684 8.951 -0.748 1.00 23.25 C ATOM 250 CZ TYR A 37 -4.280 9.065 0.559 1.00 72.32 C ATOM 251 OH TYR A 37 -5.209 8.991 1.570 1.00 21.45 O ATOM 0 H TYR A 37 -2.451 11.481 -4.159 1.00 1.44 H new ATOM 0 HA TYR A 37 -0.538 11.287 -1.894 1.00 22.51 H new ATOM 0 HB2 TYR A 37 -1.753 8.986 -3.531 1.00 43.10 H new ATOM 0 HB3 TYR A 37 -0.468 8.797 -2.354 1.00 43.10 H new ATOM 0 HD1 TYR A 37 -0.984 9.481 0.098 1.00 73.32 H new ATOM 0 HD2 TYR A 37 -4.074 8.965 -2.791 1.00 50.12 H new ATOM 0 HE1 TYR A 37 -2.640 9.354 1.887 1.00 22.31 H new ATOM 0 HE2 TYR A 37 -5.726 8.791 -0.982 1.00 23.25 H new ATOM 0 HH TYR A 37 -6.100 8.852 1.186 1.00 21.45 H new ATOM 261 N THR A 38 1.360 10.333 -3.513 1.00 41.25 N ATOM 262 CA THR A 38 2.575 10.315 -4.353 1.00 60.25 C ATOM 263 C THR A 38 3.280 8.935 -4.236 1.00 5.23 C ATOM 264 O THR A 38 3.466 8.426 -3.127 1.00 61.41 O ATOM 265 CB THR A 38 3.550 11.487 -3.965 1.00 40.10 C ATOM 266 OG1 THR A 38 4.620 11.575 -4.918 1.00 45.54 O ATOM 267 CG2 THR A 38 4.134 11.360 -2.540 1.00 31.22 C ATOM 0 H THR A 38 1.468 9.818 -2.639 1.00 41.25 H new ATOM 0 HA THR A 38 2.282 10.468 -5.392 1.00 60.25 H new ATOM 0 HB THR A 38 2.951 12.398 -3.979 1.00 40.10 H new ATOM 0 HG1 THR A 38 5.220 12.308 -4.669 1.00 45.54 H new ATOM 0 HG21 THR A 38 4.797 12.202 -2.342 1.00 31.22 H new ATOM 0 HG22 THR A 38 3.322 11.358 -1.813 1.00 31.22 H new ATOM 0 HG23 THR A 38 4.696 10.429 -2.459 1.00 31.22 H new ATOM 275 N LYS A 39 3.627 8.320 -5.387 1.00 54.32 N ATOM 276 CA LYS A 39 4.203 6.949 -5.440 1.00 61.54 C ATOM 277 C LYS A 39 5.693 6.997 -5.080 1.00 31.01 C ATOM 278 O LYS A 39 6.487 7.609 -5.805 1.00 3.33 O ATOM 279 CB LYS A 39 3.970 6.342 -6.865 1.00 43.22 C ATOM 280 CG LYS A 39 4.109 4.798 -7.000 1.00 2.25 C ATOM 281 CD LYS A 39 5.562 4.298 -7.182 1.00 61.31 C ATOM 282 CE LYS A 39 5.634 2.782 -7.421 1.00 14.41 C ATOM 283 NZ LYS A 39 4.867 2.342 -8.613 1.00 14.12 N ATOM 0 H LYS A 39 3.518 8.753 -6.304 1.00 54.32 H new ATOM 0 HA LYS A 39 3.707 6.306 -4.713 1.00 61.54 H new ATOM 0 HB2 LYS A 39 2.970 6.623 -7.195 1.00 43.22 H new ATOM 0 HB3 LYS A 39 4.676 6.808 -7.553 1.00 43.22 H new ATOM 0 HG2 LYS A 39 3.685 4.329 -6.112 1.00 2.25 H new ATOM 0 HG3 LYS A 39 3.514 4.465 -7.851 1.00 2.25 H new ATOM 0 HD2 LYS A 39 6.020 4.818 -8.024 1.00 61.31 H new ATOM 0 HD3 LYS A 39 6.144 4.552 -6.296 1.00 61.31 H new ATOM 0 HE2 LYS A 39 6.677 2.488 -7.539 1.00 14.41 H new ATOM 0 HE3 LYS A 39 5.254 2.263 -6.541 1.00 14.41 H new ATOM 0 HZ1 LYS A 39 4.069 1.747 -8.312 1.00 14.12 H new ATOM 0 HZ2 LYS A 39 4.506 3.175 -9.120 1.00 14.12 H new ATOM 0 HZ3 LYS A 39 5.488 1.795 -9.243 1.00 14.12 H new ATOM 297 N ILE A 40 6.071 6.357 -3.956 1.00 75.04 N ATOM 298 CA ILE A 40 7.464 6.403 -3.458 1.00 31.21 C ATOM 299 C ILE A 40 8.218 5.084 -3.742 1.00 23.24 C ATOM 300 O ILE A 40 9.454 5.072 -3.769 1.00 1.43 O ATOM 301 CB ILE A 40 7.524 6.755 -1.923 1.00 31.51 C ATOM 302 CG1 ILE A 40 6.877 5.633 -1.051 1.00 52.04 C ATOM 303 CG2 ILE A 40 6.837 8.123 -1.655 1.00 63.12 C ATOM 304 CD1 ILE A 40 7.119 5.763 0.441 1.00 20.23 C ATOM 0 H ILE A 40 5.438 5.805 -3.378 1.00 75.04 H new ATOM 0 HA ILE A 40 7.965 7.201 -4.006 1.00 31.21 H new ATOM 0 HB ILE A 40 8.574 6.827 -1.638 1.00 31.51 H new ATOM 0 HG12 ILE A 40 5.802 5.628 -1.231 1.00 52.04 H new ATOM 0 HG13 ILE A 40 7.260 4.668 -1.384 1.00 52.04 H new ATOM 0 HG21 ILE A 40 6.886 8.353 -0.591 1.00 63.12 H new ATOM 0 HG22 ILE A 40 7.348 8.903 -2.219 1.00 63.12 H new ATOM 0 HG23 ILE A 40 5.794 8.074 -1.968 1.00 63.12 H new ATOM 0 HD11 ILE A 40 6.631 4.939 0.962 1.00 20.23 H new ATOM 0 HD12 ILE A 40 8.190 5.734 0.640 1.00 20.23 H new ATOM 0 HD13 ILE A 40 6.709 6.709 0.795 1.00 20.23 H new ATOM 316 N GLY A 41 7.466 3.989 -3.957 1.00 71.45 N ATOM 317 CA GLY A 41 8.051 2.673 -4.243 1.00 1.32 C ATOM 318 C GLY A 41 6.997 1.585 -4.366 1.00 1.33 C ATOM 319 O GLY A 41 5.794 1.876 -4.325 1.00 13.24 O ATOM 0 H GLY A 41 6.446 3.994 -3.937 1.00 71.45 H new ATOM 0 HA2 GLY A 41 8.624 2.726 -5.169 1.00 1.32 H new ATOM 0 HA3 GLY A 41 8.751 2.409 -3.450 1.00 1.32 H new ATOM 323 N THR A 42 7.442 0.332 -4.548 1.00 0.31 N ATOM 324 CA THR A 42 6.552 -0.849 -4.555 1.00 20.10 C ATOM 325 C THR A 42 7.174 -1.951 -3.684 1.00 75.45 C ATOM 326 O THR A 42 8.375 -2.238 -3.802 1.00 52.43 O ATOM 327 CB THR A 42 6.311 -1.396 -6.010 1.00 74.52 C ATOM 328 OG1 THR A 42 5.877 -0.326 -6.861 1.00 2.35 O ATOM 329 CG2 THR A 42 5.254 -2.529 -6.049 1.00 42.03 C ATOM 0 H THR A 42 8.426 0.105 -4.694 1.00 0.31 H new ATOM 0 HA THR A 42 5.584 -0.547 -4.154 1.00 20.10 H new ATOM 0 HB THR A 42 7.257 -1.809 -6.359 1.00 74.52 H new ATOM 0 HG1 THR A 42 4.911 -0.397 -7.010 1.00 2.35 H new ATOM 0 HG21 THR A 42 5.125 -2.871 -7.076 1.00 42.03 H new ATOM 0 HG22 THR A 42 5.589 -3.360 -5.429 1.00 42.03 H new ATOM 0 HG23 THR A 42 4.304 -2.153 -5.670 1.00 42.03 H new ATOM 337 N ILE A 43 6.353 -2.558 -2.807 1.00 3.32 N ATOM 338 CA ILE A 43 6.764 -3.694 -1.953 1.00 3.23 C ATOM 339 C ILE A 43 5.977 -4.954 -2.351 1.00 54.31 C ATOM 340 O ILE A 43 4.972 -4.866 -3.068 1.00 44.24 O ATOM 341 CB ILE A 43 6.558 -3.377 -0.420 1.00 61.34 C ATOM 342 CG1 ILE A 43 5.058 -3.086 -0.094 1.00 1.25 C ATOM 343 CG2 ILE A 43 7.462 -2.197 0.025 1.00 45.14 C ATOM 344 CD1 ILE A 43 4.764 -2.814 1.373 1.00 65.34 C ATOM 0 H ILE A 43 5.383 -2.276 -2.668 1.00 3.32 H new ATOM 0 HA ILE A 43 7.829 -3.867 -2.109 1.00 3.23 H new ATOM 0 HB ILE A 43 6.851 -4.262 0.144 1.00 61.34 H new ATOM 0 HG12 ILE A 43 4.734 -2.226 -0.680 1.00 1.25 H new ATOM 0 HG13 ILE A 43 4.459 -3.937 -0.418 1.00 1.25 H new ATOM 0 HG21 ILE A 43 7.303 -1.996 1.085 1.00 45.14 H new ATOM 0 HG22 ILE A 43 8.507 -2.456 -0.143 1.00 45.14 H new ATOM 0 HG23 ILE A 43 7.211 -1.308 -0.554 1.00 45.14 H new ATOM 0 HD11 ILE A 43 3.699 -2.623 1.501 1.00 65.34 H new ATOM 0 HD12 ILE A 43 5.052 -3.680 1.968 1.00 65.34 H new ATOM 0 HD13 ILE A 43 5.331 -1.943 1.702 1.00 65.34 H new ATOM 356 N SER A 44 6.448 -6.123 -1.891 1.00 31.43 N ATOM 357 CA SER A 44 5.804 -7.416 -2.175 1.00 74.32 C ATOM 358 C SER A 44 6.094 -8.416 -1.046 1.00 31.33 C ATOM 359 O SER A 44 7.163 -8.370 -0.416 1.00 12.41 O ATOM 360 CB SER A 44 6.292 -7.972 -3.540 1.00 2.13 C ATOM 361 OG SER A 44 5.624 -9.177 -3.909 1.00 4.30 O ATOM 0 H SER A 44 7.285 -6.199 -1.313 1.00 31.43 H new ATOM 0 HA SER A 44 4.726 -7.266 -2.231 1.00 74.32 H new ATOM 0 HB2 SER A 44 6.132 -7.220 -4.313 1.00 2.13 H new ATOM 0 HB3 SER A 44 7.365 -8.156 -3.491 1.00 2.13 H new ATOM 0 HG SER A 44 4.926 -8.976 -4.567 1.00 4.30 H new ATOM 367 N THR A 45 5.129 -9.312 -0.793 1.00 21.02 N ATOM 368 CA THR A 45 5.280 -10.417 0.161 1.00 1.02 C ATOM 369 C THR A 45 6.176 -11.514 -0.444 1.00 53.04 C ATOM 370 O THR A 45 6.427 -11.518 -1.662 1.00 12.32 O ATOM 371 CB THR A 45 3.892 -11.025 0.542 1.00 1.52 C ATOM 372 OG1 THR A 45 3.254 -11.576 -0.617 1.00 62.01 O ATOM 373 CG2 THR A 45 2.952 -9.982 1.169 1.00 63.22 C ATOM 0 H THR A 45 4.217 -9.289 -1.248 1.00 21.02 H new ATOM 0 HA THR A 45 5.743 -10.023 1.065 1.00 1.02 H new ATOM 0 HB THR A 45 4.084 -11.805 1.279 1.00 1.52 H new ATOM 0 HG1 THR A 45 3.196 -12.550 -0.526 1.00 62.01 H new ATOM 0 HG21 THR A 45 2.000 -10.452 1.417 1.00 63.22 H new ATOM 0 HG22 THR A 45 3.406 -9.582 2.076 1.00 63.22 H new ATOM 0 HG23 THR A 45 2.783 -9.172 0.460 1.00 63.22 H new ATOM 381 N THR A 46 6.637 -12.447 0.408 1.00 25.43 N ATOM 382 CA THR A 46 7.494 -13.573 -0.007 1.00 65.40 C ATOM 383 C THR A 46 6.808 -14.442 -1.092 1.00 4.43 C ATOM 384 O THR A 46 7.435 -14.818 -2.092 1.00 42.14 O ATOM 385 CB THR A 46 7.861 -14.446 1.230 1.00 44.02 C ATOM 386 OG1 THR A 46 8.441 -13.607 2.239 1.00 0.10 O ATOM 387 CG2 THR A 46 8.842 -15.584 0.881 1.00 30.13 C ATOM 0 H THR A 46 6.426 -12.442 1.406 1.00 25.43 H new ATOM 0 HA THR A 46 8.405 -13.160 -0.441 1.00 65.40 H new ATOM 0 HB THR A 46 6.944 -14.910 1.591 1.00 44.02 H new ATOM 0 HG1 THR A 46 8.673 -14.149 3.022 1.00 0.10 H new ATOM 0 HG21 THR A 46 9.064 -16.161 1.779 1.00 30.13 H new ATOM 0 HG22 THR A 46 8.391 -16.236 0.133 1.00 30.13 H new ATOM 0 HG23 THR A 46 9.765 -15.160 0.485 1.00 30.13 H new ATOM 395 N GLY A 47 5.514 -14.725 -0.881 1.00 1.41 N ATOM 396 CA GLY A 47 4.706 -15.488 -1.835 1.00 24.13 C ATOM 397 C GLY A 47 3.222 -15.318 -1.586 1.00 55.02 C ATOM 398 O GLY A 47 2.810 -14.372 -0.899 1.00 50.35 O ATOM 0 H GLY A 47 5.003 -14.432 -0.048 1.00 1.41 H new ATOM 0 HA2 GLY A 47 4.943 -15.166 -2.849 1.00 24.13 H new ATOM 0 HA3 GLY A 47 4.966 -16.544 -1.767 1.00 24.13 H new ATOM 402 N GLU A 48 2.413 -16.226 -2.157 1.00 32.51 N ATOM 403 CA GLU A 48 0.959 -16.229 -1.956 1.00 65.01 C ATOM 404 C GLU A 48 0.615 -16.589 -0.495 1.00 2.51 C ATOM 405 O GLU A 48 0.930 -17.686 -0.011 1.00 44.04 O ATOM 406 CB GLU A 48 0.243 -17.188 -2.955 1.00 31.13 C ATOM 407 CG GLU A 48 0.770 -18.636 -2.991 1.00 63.24 C ATOM 408 CD GLU A 48 -0.147 -19.587 -3.772 1.00 65.04 C ATOM 409 OE1 GLU A 48 -0.125 -19.557 -5.020 1.00 24.43 O ATOM 410 OE2 GLU A 48 -0.904 -20.359 -3.133 1.00 14.42 O ATOM 0 H GLU A 48 2.748 -16.972 -2.766 1.00 32.51 H new ATOM 0 HA GLU A 48 0.592 -15.222 -2.157 1.00 65.01 H new ATOM 0 HB2 GLU A 48 -0.818 -17.214 -2.707 1.00 31.13 H new ATOM 0 HB3 GLU A 48 0.326 -16.766 -3.957 1.00 31.13 H new ATOM 0 HG2 GLU A 48 1.762 -18.645 -3.442 1.00 63.24 H new ATOM 0 HG3 GLU A 48 0.880 -19.002 -1.970 1.00 63.24 H new ATOM 417 N MET A 49 0.015 -15.623 0.216 1.00 52.53 N ATOM 418 CA MET A 49 -0.428 -15.786 1.616 1.00 4.23 C ATOM 419 C MET A 49 -1.904 -15.365 1.731 1.00 55.01 C ATOM 420 O MET A 49 -2.465 -14.792 0.786 1.00 14.10 O ATOM 421 CB MET A 49 0.480 -14.955 2.584 1.00 33.41 C ATOM 422 CG MET A 49 1.975 -15.350 2.555 1.00 71.30 C ATOM 423 SD MET A 49 2.960 -14.652 3.910 1.00 12.11 S ATOM 424 CE MET A 49 2.791 -12.887 3.665 1.00 42.41 C ATOM 0 H MET A 49 -0.180 -14.697 -0.164 1.00 52.53 H new ATOM 0 HA MET A 49 -0.337 -16.832 1.907 1.00 4.23 H new ATOM 0 HB2 MET A 49 0.391 -13.899 2.329 1.00 33.41 H new ATOM 0 HB3 MET A 49 0.106 -15.070 3.601 1.00 33.41 H new ATOM 0 HG2 MET A 49 2.052 -16.437 2.588 1.00 71.30 H new ATOM 0 HG3 MET A 49 2.405 -15.029 1.606 1.00 71.30 H new ATOM 0 HE1 MET A 49 3.779 -12.426 3.645 1.00 42.41 H new ATOM 0 HE2 MET A 49 2.283 -12.698 2.719 1.00 42.41 H new ATOM 0 HE3 MET A 49 2.208 -12.461 4.481 1.00 42.41 H new ATOM 434 N SER A 50 -2.524 -15.671 2.884 1.00 21.12 N ATOM 435 CA SER A 50 -3.923 -15.294 3.184 1.00 75.15 C ATOM 436 C SER A 50 -4.091 -13.750 3.142 1.00 23.03 C ATOM 437 O SER A 50 -3.157 -13.052 3.535 1.00 62.23 O ATOM 438 CB SER A 50 -4.317 -15.863 4.567 1.00 12.23 C ATOM 439 OG SER A 50 -4.196 -17.276 4.591 1.00 5.54 O ATOM 0 H SER A 50 -2.071 -16.188 3.638 1.00 21.12 H new ATOM 0 HA SER A 50 -4.586 -15.716 2.428 1.00 75.15 H new ATOM 0 HB2 SER A 50 -3.681 -15.427 5.338 1.00 12.23 H new ATOM 0 HB3 SER A 50 -5.343 -15.579 4.802 1.00 12.23 H new ATOM 0 HG SER A 50 -4.449 -17.611 5.477 1.00 5.54 H new ATOM 445 N PRO A 51 -5.265 -13.198 2.639 1.00 31.14 N ATOM 446 CA PRO A 51 -5.471 -11.735 2.410 1.00 44.12 C ATOM 447 C PRO A 51 -4.968 -10.840 3.563 1.00 23.11 C ATOM 448 O PRO A 51 -4.008 -10.091 3.383 1.00 44.23 O ATOM 449 CB PRO A 51 -7.015 -11.601 2.219 1.00 0.21 C ATOM 450 CG PRO A 51 -7.582 -12.969 2.496 1.00 43.13 C ATOM 451 CD PRO A 51 -6.473 -13.951 2.222 1.00 33.44 C ATOM 0 HA PRO A 51 -4.892 -11.390 1.553 1.00 44.12 H new ATOM 0 HB2 PRO A 51 -7.431 -10.860 2.901 1.00 0.21 H new ATOM 0 HB3 PRO A 51 -7.257 -11.275 1.208 1.00 0.21 H new ATOM 0 HG2 PRO A 51 -7.923 -13.046 3.528 1.00 43.13 H new ATOM 0 HG3 PRO A 51 -8.444 -13.169 1.859 1.00 43.13 H new ATOM 0 HD2 PRO A 51 -6.595 -14.871 2.794 1.00 33.44 H new ATOM 0 HD3 PRO A 51 -6.432 -14.233 1.170 1.00 33.44 H new ATOM 459 N LEU A 52 -5.579 -10.985 4.752 1.00 12.25 N ATOM 460 CA LEU A 52 -5.295 -10.124 5.924 1.00 74.24 C ATOM 461 C LEU A 52 -3.860 -10.360 6.452 1.00 25.25 C ATOM 462 O LEU A 52 -3.227 -9.428 6.937 1.00 35.50 O ATOM 463 CB LEU A 52 -6.352 -10.349 7.055 1.00 10.33 C ATOM 464 CG LEU A 52 -7.820 -9.843 6.800 1.00 60.02 C ATOM 465 CD1 LEU A 52 -7.851 -8.340 6.453 1.00 40.21 C ATOM 466 CD2 LEU A 52 -8.557 -10.689 5.735 1.00 50.34 C ATOM 0 H LEU A 52 -6.284 -11.700 4.932 1.00 12.25 H new ATOM 0 HA LEU A 52 -5.366 -9.086 5.601 1.00 74.24 H new ATOM 0 HB2 LEU A 52 -6.398 -11.418 7.262 1.00 10.33 H new ATOM 0 HB3 LEU A 52 -5.983 -9.864 7.959 1.00 10.33 H new ATOM 0 HG LEU A 52 -8.363 -9.975 7.736 1.00 60.02 H new ATOM 0 HD11 LEU A 52 -8.881 -8.027 6.284 1.00 40.21 H new ATOM 0 HD12 LEU A 52 -7.429 -7.767 7.279 1.00 40.21 H new ATOM 0 HD13 LEU A 52 -7.265 -8.163 5.551 1.00 40.21 H new ATOM 0 HD21 LEU A 52 -9.566 -10.300 5.595 1.00 50.34 H new ATOM 0 HD22 LEU A 52 -8.014 -10.638 4.791 1.00 50.34 H new ATOM 0 HD23 LEU A 52 -8.611 -11.726 6.067 1.00 50.34 H new ATOM 478 N ASP A 53 -3.354 -11.600 6.299 1.00 5.02 N ATOM 479 CA ASP A 53 -1.982 -11.991 6.716 1.00 0.31 C ATOM 480 C ASP A 53 -0.907 -11.244 5.892 1.00 0.34 C ATOM 481 O ASP A 53 0.060 -10.694 6.446 1.00 61.54 O ATOM 482 CB ASP A 53 -1.823 -13.527 6.549 1.00 51.40 C ATOM 483 CG ASP A 53 -0.426 -14.060 6.923 1.00 10.41 C ATOM 484 OD1 ASP A 53 -0.138 -14.205 8.135 1.00 71.33 O ATOM 485 OD2 ASP A 53 0.387 -14.337 6.016 1.00 20.23 O ATOM 0 H ASP A 53 -3.883 -12.365 5.882 1.00 5.02 H new ATOM 0 HA ASP A 53 -1.839 -11.715 7.761 1.00 0.31 H new ATOM 0 HB2 ASP A 53 -2.568 -14.028 7.167 1.00 51.40 H new ATOM 0 HB3 ASP A 53 -2.036 -13.793 5.514 1.00 51.40 H new ATOM 490 N ALA A 54 -1.108 -11.239 4.565 1.00 63.21 N ATOM 491 CA ALA A 54 -0.238 -10.546 3.599 1.00 42.50 C ATOM 492 C ALA A 54 -0.352 -9.022 3.762 1.00 12.24 C ATOM 493 O ALA A 54 0.637 -8.286 3.638 1.00 41.41 O ATOM 494 CB ALA A 54 -0.604 -10.980 2.167 1.00 54.53 C ATOM 0 H ALA A 54 -1.891 -11.723 4.125 1.00 63.21 H new ATOM 0 HA ALA A 54 0.799 -10.821 3.792 1.00 42.50 H new ATOM 0 HB1 ALA A 54 0.041 -10.466 1.455 1.00 54.53 H new ATOM 0 HB2 ALA A 54 -0.469 -12.057 2.067 1.00 54.53 H new ATOM 0 HB3 ALA A 54 -1.644 -10.725 1.964 1.00 54.53 H new ATOM 500 N ARG A 55 -1.576 -8.570 4.082 1.00 22.43 N ATOM 501 CA ARG A 55 -1.878 -7.156 4.321 1.00 54.55 C ATOM 502 C ARG A 55 -1.115 -6.625 5.552 1.00 32.23 C ATOM 503 O ARG A 55 -0.599 -5.520 5.500 1.00 33.12 O ATOM 504 CB ARG A 55 -3.415 -6.951 4.449 1.00 31.43 C ATOM 505 CG ARG A 55 -4.164 -7.006 3.089 1.00 71.31 C ATOM 506 CD ARG A 55 -5.700 -7.110 3.233 1.00 42.41 C ATOM 507 NE ARG A 55 -6.268 -6.029 4.072 1.00 35.11 N ATOM 508 CZ ARG A 55 -7.498 -5.501 3.943 1.00 33.03 C ATOM 509 NH1 ARG A 55 -8.333 -5.930 3.015 1.00 71.33 N ATOM 510 NH2 ARG A 55 -7.890 -4.554 4.776 1.00 4.35 N ATOM 0 H ARG A 55 -2.386 -9.182 4.182 1.00 22.43 H new ATOM 0 HA ARG A 55 -1.536 -6.573 3.466 1.00 54.55 H new ATOM 0 HB2 ARG A 55 -3.822 -7.717 5.110 1.00 31.43 H new ATOM 0 HB3 ARG A 55 -3.607 -5.988 4.921 1.00 31.43 H new ATOM 0 HG2 ARG A 55 -3.921 -6.113 2.513 1.00 71.31 H new ATOM 0 HG3 ARG A 55 -3.802 -7.861 2.518 1.00 71.31 H new ATOM 0 HD2 ARG A 55 -6.157 -7.076 2.244 1.00 42.41 H new ATOM 0 HD3 ARG A 55 -5.956 -8.076 3.669 1.00 42.41 H new ATOM 0 HE ARG A 55 -5.675 -5.653 4.811 1.00 35.11 H new ATOM 0 HH11 ARG A 55 -8.050 -6.675 2.379 1.00 71.33 H new ATOM 0 HH12 ARG A 55 -9.262 -5.516 2.934 1.00 71.33 H new ATOM 0 HH21 ARG A 55 -7.261 -4.228 5.510 1.00 4.35 H new ATOM 0 HH22 ARG A 55 -8.821 -4.148 4.685 1.00 4.35 H new ATOM 524 N GLU A 56 -1.007 -7.445 6.621 1.00 62.51 N ATOM 525 CA GLU A 56 -0.211 -7.109 7.834 1.00 73.31 C ATOM 526 C GLU A 56 1.288 -6.968 7.506 1.00 42.33 C ATOM 527 O GLU A 56 1.965 -6.069 8.031 1.00 42.15 O ATOM 528 CB GLU A 56 -0.407 -8.191 8.929 1.00 0.44 C ATOM 529 CG GLU A 56 -1.819 -8.211 9.537 1.00 5.55 C ATOM 530 CD GLU A 56 -2.039 -9.335 10.560 1.00 64.25 C ATOM 531 OE1 GLU A 56 -1.550 -9.207 11.704 1.00 71.35 O ATOM 532 OE2 GLU A 56 -2.711 -10.341 10.232 1.00 73.02 O ATOM 0 H GLU A 56 -1.465 -8.355 6.672 1.00 62.51 H new ATOM 0 HA GLU A 56 -0.571 -6.150 8.205 1.00 73.31 H new ATOM 0 HB2 GLU A 56 -0.192 -9.170 8.501 1.00 0.44 H new ATOM 0 HB3 GLU A 56 0.319 -8.024 9.725 1.00 0.44 H new ATOM 0 HG2 GLU A 56 -2.010 -7.252 10.018 1.00 5.55 H new ATOM 0 HG3 GLU A 56 -2.549 -8.316 8.734 1.00 5.55 H new ATOM 539 N ASP A 57 1.780 -7.863 6.629 1.00 54.23 N ATOM 540 CA ASP A 57 3.176 -7.847 6.134 1.00 34.02 C ATOM 541 C ASP A 57 3.484 -6.490 5.470 1.00 74.50 C ATOM 542 O ASP A 57 4.437 -5.770 5.846 1.00 73.12 O ATOM 543 CB ASP A 57 3.367 -9.013 5.119 1.00 1.12 C ATOM 544 CG ASP A 57 4.785 -9.118 4.527 1.00 63.43 C ATOM 545 OD1 ASP A 57 5.646 -9.790 5.133 1.00 31.42 O ATOM 546 OD2 ASP A 57 5.049 -8.530 3.448 1.00 63.21 O ATOM 0 H ASP A 57 1.221 -8.622 6.240 1.00 54.23 H new ATOM 0 HA ASP A 57 3.866 -7.981 6.967 1.00 34.02 H new ATOM 0 HB2 ASP A 57 3.123 -9.953 5.614 1.00 1.12 H new ATOM 0 HB3 ASP A 57 2.655 -8.888 4.303 1.00 1.12 H new ATOM 551 N LEU A 58 2.607 -6.140 4.519 1.00 32.14 N ATOM 552 CA LEU A 58 2.721 -4.918 3.716 1.00 74.03 C ATOM 553 C LEU A 58 2.511 -3.635 4.564 1.00 0.52 C ATOM 554 O LEU A 58 3.191 -2.629 4.331 1.00 22.45 O ATOM 555 CB LEU A 58 1.739 -5.003 2.520 1.00 21.40 C ATOM 556 CG LEU A 58 1.953 -6.239 1.574 1.00 60.11 C ATOM 557 CD1 LEU A 58 0.853 -6.342 0.502 1.00 43.45 C ATOM 558 CD2 LEU A 58 3.363 -6.241 0.927 1.00 11.44 C ATOM 0 H LEU A 58 1.790 -6.704 4.284 1.00 32.14 H new ATOM 0 HA LEU A 58 3.737 -4.844 3.329 1.00 74.03 H new ATOM 0 HB2 LEU A 58 0.720 -5.032 2.907 1.00 21.40 H new ATOM 0 HB3 LEU A 58 1.830 -4.092 1.929 1.00 21.40 H new ATOM 0 HG LEU A 58 1.881 -7.125 2.205 1.00 60.11 H new ATOM 0 HD11 LEU A 58 1.041 -7.210 -0.130 1.00 43.45 H new ATOM 0 HD12 LEU A 58 -0.118 -6.448 0.986 1.00 43.45 H new ATOM 0 HD13 LEU A 58 0.856 -5.440 -0.111 1.00 43.45 H new ATOM 0 HD21 LEU A 58 3.466 -7.113 0.281 1.00 11.44 H new ATOM 0 HD22 LEU A 58 3.493 -5.335 0.336 1.00 11.44 H new ATOM 0 HD23 LEU A 58 4.122 -6.277 1.709 1.00 11.44 H new ATOM 570 N ILE A 59 1.602 -3.700 5.575 1.00 3.23 N ATOM 571 CA ILE A 59 1.383 -2.594 6.548 1.00 3.55 C ATOM 572 C ILE A 59 2.685 -2.301 7.298 1.00 33.34 C ATOM 573 O ILE A 59 3.137 -1.159 7.328 1.00 53.35 O ATOM 574 CB ILE A 59 0.241 -2.921 7.610 1.00 72.33 C ATOM 575 CG1 ILE A 59 -1.170 -2.882 6.952 1.00 73.32 C ATOM 576 CG2 ILE A 59 0.284 -1.969 8.846 1.00 60.53 C ATOM 577 CD1 ILE A 59 -2.307 -3.391 7.830 1.00 0.33 C ATOM 0 H ILE A 59 1.006 -4.512 5.737 1.00 3.23 H new ATOM 0 HA ILE A 59 1.061 -1.727 5.971 1.00 3.55 H new ATOM 0 HB ILE A 59 0.436 -3.932 7.967 1.00 72.33 H new ATOM 0 HG12 ILE A 59 -1.389 -1.855 6.660 1.00 73.32 H new ATOM 0 HG13 ILE A 59 -1.144 -3.475 6.038 1.00 73.32 H new ATOM 0 HG21 ILE A 59 -0.515 -2.235 9.538 1.00 60.53 H new ATOM 0 HG22 ILE A 59 1.247 -2.067 9.348 1.00 60.53 H new ATOM 0 HG23 ILE A 59 0.150 -0.939 8.516 1.00 60.53 H new ATOM 0 HD11 ILE A 59 -3.247 -3.323 7.283 1.00 0.33 H new ATOM 0 HD12 ILE A 59 -2.119 -4.430 8.102 1.00 0.33 H new ATOM 0 HD13 ILE A 59 -2.368 -2.784 8.734 1.00 0.33 H new ATOM 589 N LYS A 60 3.281 -3.367 7.867 1.00 52.20 N ATOM 590 CA LYS A 60 4.476 -3.262 8.717 1.00 41.30 C ATOM 591 C LYS A 60 5.651 -2.641 7.936 1.00 32.21 C ATOM 592 O LYS A 60 6.206 -1.606 8.346 1.00 72.34 O ATOM 593 CB LYS A 60 4.853 -4.665 9.265 1.00 4.32 C ATOM 594 CG LYS A 60 5.980 -4.661 10.320 1.00 41.12 C ATOM 595 CD LYS A 60 6.318 -6.072 10.863 1.00 41.51 C ATOM 596 CE LYS A 60 7.383 -6.019 11.975 1.00 34.24 C ATOM 597 NZ LYS A 60 8.660 -5.407 11.517 1.00 13.14 N ATOM 0 H LYS A 60 2.945 -4.323 7.748 1.00 52.20 H new ATOM 0 HA LYS A 60 4.255 -2.605 9.558 1.00 41.30 H new ATOM 0 HB2 LYS A 60 3.965 -5.120 9.703 1.00 4.32 H new ATOM 0 HB3 LYS A 60 5.157 -5.297 8.430 1.00 4.32 H new ATOM 0 HG2 LYS A 60 6.877 -4.224 9.881 1.00 41.12 H new ATOM 0 HG3 LYS A 60 5.687 -4.020 11.152 1.00 41.12 H new ATOM 0 HD2 LYS A 60 5.412 -6.539 11.250 1.00 41.51 H new ATOM 0 HD3 LYS A 60 6.676 -6.699 10.047 1.00 41.51 H new ATOM 0 HE2 LYS A 60 6.994 -5.449 12.819 1.00 34.24 H new ATOM 0 HE3 LYS A 60 7.577 -7.029 12.335 1.00 34.24 H new ATOM 0 HZ1 LYS A 60 9.352 -5.427 12.293 1.00 13.14 H new ATOM 0 HZ2 LYS A 60 9.032 -5.944 10.708 1.00 13.14 H new ATOM 0 HZ3 LYS A 60 8.490 -4.422 11.230 1.00 13.14 H new ATOM 611 N LYS A 61 5.955 -3.249 6.774 1.00 53.23 N ATOM 612 CA LYS A 61 7.080 -2.826 5.919 1.00 54.10 C ATOM 613 C LYS A 61 6.904 -1.382 5.399 1.00 71.14 C ATOM 614 O LYS A 61 7.842 -0.575 5.478 1.00 40.40 O ATOM 615 CB LYS A 61 7.245 -3.835 4.750 1.00 22.13 C ATOM 616 CG LYS A 61 7.700 -5.241 5.216 1.00 43.10 C ATOM 617 CD LYS A 61 7.706 -6.294 4.086 1.00 13.03 C ATOM 618 CE LYS A 61 8.241 -7.657 4.570 1.00 63.02 C ATOM 619 NZ LYS A 61 8.002 -8.734 3.578 1.00 22.00 N ATOM 0 H LYS A 61 5.432 -4.042 6.403 1.00 53.23 H new ATOM 0 HA LYS A 61 7.989 -2.824 6.520 1.00 54.10 H new ATOM 0 HB2 LYS A 61 6.297 -3.924 4.219 1.00 22.13 H new ATOM 0 HB3 LYS A 61 7.972 -3.442 4.039 1.00 22.13 H new ATOM 0 HG2 LYS A 61 8.702 -5.168 5.639 1.00 43.10 H new ATOM 0 HG3 LYS A 61 7.041 -5.581 6.015 1.00 43.10 H new ATOM 0 HD2 LYS A 61 6.694 -6.418 3.700 1.00 13.03 H new ATOM 0 HD3 LYS A 61 8.320 -5.936 3.260 1.00 13.03 H new ATOM 0 HE2 LYS A 61 9.310 -7.577 4.767 1.00 63.02 H new ATOM 0 HE3 LYS A 61 7.762 -7.920 5.513 1.00 63.02 H new ATOM 0 HZ1 LYS A 61 8.188 -9.658 4.017 1.00 22.00 H new ATOM 0 HZ2 LYS A 61 7.014 -8.696 3.256 1.00 22.00 H new ATOM 0 HZ3 LYS A 61 8.637 -8.604 2.765 1.00 22.00 H new ATOM 633 N ALA A 62 5.687 -1.047 4.920 1.00 23.41 N ATOM 634 CA ALA A 62 5.393 0.296 4.371 1.00 20.13 C ATOM 635 C ALA A 62 5.406 1.371 5.467 1.00 42.04 C ATOM 636 O ALA A 62 5.856 2.493 5.228 1.00 42.33 O ATOM 637 CB ALA A 62 4.053 0.305 3.644 1.00 70.25 C ATOM 0 H ALA A 62 4.893 -1.686 4.902 1.00 23.41 H new ATOM 0 HA ALA A 62 6.182 0.532 3.657 1.00 20.13 H new ATOM 0 HB1 ALA A 62 3.860 1.303 3.250 1.00 70.25 H new ATOM 0 HB2 ALA A 62 4.080 -0.411 2.823 1.00 70.25 H new ATOM 0 HB3 ALA A 62 3.260 0.030 4.339 1.00 70.25 H new ATOM 643 N ASP A 63 4.939 1.004 6.673 1.00 15.11 N ATOM 644 CA ASP A 63 4.883 1.926 7.824 1.00 72.10 C ATOM 645 C ASP A 63 6.302 2.305 8.259 1.00 52.20 C ATOM 646 O ASP A 63 6.605 3.487 8.467 1.00 21.13 O ATOM 647 CB ASP A 63 4.108 1.286 9.003 1.00 43.21 C ATOM 648 CG ASP A 63 3.860 2.258 10.172 1.00 0.14 C ATOM 649 OD1 ASP A 63 2.955 3.119 10.049 1.00 21.43 O ATOM 650 OD2 ASP A 63 4.542 2.158 11.217 1.00 14.12 O ATOM 0 H ASP A 63 4.592 0.067 6.878 1.00 15.11 H new ATOM 0 HA ASP A 63 4.353 2.829 7.521 1.00 72.10 H new ATOM 0 HB2 ASP A 63 3.150 0.915 8.639 1.00 43.21 H new ATOM 0 HB3 ASP A 63 4.666 0.424 9.369 1.00 43.21 H new ATOM 655 N GLU A 64 7.178 1.285 8.350 1.00 70.32 N ATOM 656 CA GLU A 64 8.605 1.482 8.674 1.00 61.04 C ATOM 657 C GLU A 64 9.355 2.203 7.529 1.00 54.24 C ATOM 658 O GLU A 64 10.378 2.854 7.771 1.00 55.01 O ATOM 659 CB GLU A 64 9.256 0.121 8.999 1.00 1.15 C ATOM 660 CG GLU A 64 8.636 -0.590 10.221 1.00 32.52 C ATOM 661 CD GLU A 64 9.264 -1.964 10.525 1.00 54.34 C ATOM 662 OE1 GLU A 64 8.951 -2.944 9.816 1.00 71.31 O ATOM 663 OE2 GLU A 64 10.085 -2.068 11.468 1.00 45.40 O ATOM 0 H GLU A 64 6.920 0.309 8.202 1.00 70.32 H new ATOM 0 HA GLU A 64 8.675 2.125 9.551 1.00 61.04 H new ATOM 0 HB2 GLU A 64 9.169 -0.530 8.129 1.00 1.15 H new ATOM 0 HB3 GLU A 64 10.320 0.272 9.179 1.00 1.15 H new ATOM 0 HG2 GLU A 64 8.745 0.051 11.096 1.00 32.52 H new ATOM 0 HG3 GLU A 64 7.567 -0.719 10.051 1.00 32.52 H new ATOM 670 N LYS A 65 8.846 2.072 6.281 1.00 42.34 N ATOM 671 CA LYS A 65 9.327 2.871 5.123 1.00 20.54 C ATOM 672 C LYS A 65 8.743 4.311 5.118 1.00 11.41 C ATOM 673 O LYS A 65 9.158 5.140 4.289 1.00 24.10 O ATOM 674 CB LYS A 65 8.997 2.151 3.782 1.00 61.53 C ATOM 675 CG LYS A 65 9.919 0.954 3.455 1.00 0.14 C ATOM 676 CD LYS A 65 9.581 0.311 2.087 1.00 50.21 C ATOM 677 CE LYS A 65 10.588 -0.768 1.653 1.00 41.10 C ATOM 678 NZ LYS A 65 10.663 -1.890 2.610 1.00 61.15 N ATOM 0 H LYS A 65 8.099 1.418 6.047 1.00 42.34 H new ATOM 0 HA LYS A 65 10.409 2.958 5.224 1.00 20.54 H new ATOM 0 HB2 LYS A 65 7.966 1.800 3.816 1.00 61.53 H new ATOM 0 HB3 LYS A 65 9.061 2.875 2.970 1.00 61.53 H new ATOM 0 HG2 LYS A 65 10.957 1.287 3.451 1.00 0.14 H new ATOM 0 HG3 LYS A 65 9.828 0.203 4.240 1.00 0.14 H new ATOM 0 HD2 LYS A 65 8.586 -0.131 2.138 1.00 50.21 H new ATOM 0 HD3 LYS A 65 9.545 1.091 1.326 1.00 50.21 H new ATOM 0 HE2 LYS A 65 10.306 -1.150 0.672 1.00 41.10 H new ATOM 0 HE3 LYS A 65 11.575 -0.318 1.548 1.00 41.10 H new ATOM 0 HZ1 LYS A 65 11.355 -2.589 2.272 1.00 61.15 H new ATOM 0 HZ2 LYS A 65 10.958 -1.533 3.541 1.00 61.15 H new ATOM 0 HZ3 LYS A 65 9.729 -2.339 2.692 1.00 61.15 H new ATOM 692 N GLY A 66 7.773 4.589 6.018 1.00 15.20 N ATOM 693 CA GLY A 66 7.175 5.931 6.157 1.00 50.32 C ATOM 694 C GLY A 66 5.965 6.171 5.248 1.00 41.31 C ATOM 695 O GLY A 66 5.349 7.241 5.308 1.00 3.44 O ATOM 0 H GLY A 66 7.388 3.897 6.660 1.00 15.20 H new ATOM 0 HA2 GLY A 66 6.872 6.077 7.194 1.00 50.32 H new ATOM 0 HA3 GLY A 66 7.935 6.681 5.938 1.00 50.32 H new ATOM 699 N ALA A 67 5.624 5.170 4.408 1.00 33.53 N ATOM 700 CA ALA A 67 4.508 5.257 3.445 1.00 11.31 C ATOM 701 C ALA A 67 3.153 5.315 4.162 1.00 74.42 C ATOM 702 O ALA A 67 2.888 4.508 5.063 1.00 11.44 O ATOM 703 CB ALA A 67 4.553 4.067 2.484 1.00 1.30 C ATOM 0 H ALA A 67 6.117 4.277 4.380 1.00 33.53 H new ATOM 0 HA ALA A 67 4.621 6.180 2.877 1.00 11.31 H new ATOM 0 HB1 ALA A 67 3.726 4.139 1.777 1.00 1.30 H new ATOM 0 HB2 ALA A 67 5.498 4.074 1.940 1.00 1.30 H new ATOM 0 HB3 ALA A 67 4.467 3.139 3.050 1.00 1.30 H new ATOM 709 N ASP A 68 2.295 6.255 3.727 1.00 42.55 N ATOM 710 CA ASP A 68 0.998 6.512 4.367 1.00 64.34 C ATOM 711 C ASP A 68 -0.011 5.414 3.982 1.00 52.45 C ATOM 712 O ASP A 68 -0.648 4.807 4.857 1.00 34.14 O ATOM 713 CB ASP A 68 0.463 7.920 3.971 1.00 15.33 C ATOM 714 CG ASP A 68 1.266 9.084 4.599 1.00 41.02 C ATOM 715 OD1 ASP A 68 2.297 9.506 4.026 1.00 21.43 O ATOM 716 OD2 ASP A 68 0.871 9.586 5.669 1.00 3.52 O ATOM 0 H ASP A 68 2.483 6.855 2.924 1.00 42.55 H new ATOM 0 HA ASP A 68 1.131 6.493 5.449 1.00 64.34 H new ATOM 0 HB2 ASP A 68 0.486 8.017 2.886 1.00 15.33 H new ATOM 0 HB3 ASP A 68 -0.580 8.003 4.276 1.00 15.33 H new ATOM 721 N VAL A 69 -0.136 5.141 2.664 1.00 24.33 N ATOM 722 CA VAL A 69 -1.130 4.178 2.137 1.00 74.40 C ATOM 723 C VAL A 69 -0.435 3.075 1.319 1.00 65.51 C ATOM 724 O VAL A 69 0.455 3.351 0.510 1.00 12.40 O ATOM 725 CB VAL A 69 -2.234 4.894 1.261 1.00 55.22 C ATOM 726 CG1 VAL A 69 -3.269 3.887 0.681 1.00 35.51 C ATOM 727 CG2 VAL A 69 -2.949 6.002 2.074 1.00 74.11 C ATOM 0 H VAL A 69 0.441 5.575 1.944 1.00 24.33 H new ATOM 0 HA VAL A 69 -1.628 3.724 2.994 1.00 74.40 H new ATOM 0 HB VAL A 69 -1.722 5.354 0.416 1.00 55.22 H new ATOM 0 HG11 VAL A 69 -4.007 4.426 0.087 1.00 35.51 H new ATOM 0 HG12 VAL A 69 -2.756 3.160 0.051 1.00 35.51 H new ATOM 0 HG13 VAL A 69 -3.770 3.369 1.499 1.00 35.51 H new ATOM 0 HG21 VAL A 69 -3.704 6.481 1.451 1.00 74.11 H new ATOM 0 HG22 VAL A 69 -3.427 5.561 2.949 1.00 74.11 H new ATOM 0 HG23 VAL A 69 -2.220 6.745 2.396 1.00 74.11 H new ATOM 737 N VAL A 70 -0.872 1.830 1.561 1.00 0.34 N ATOM 738 CA VAL A 70 -0.414 0.623 0.857 1.00 14.33 C ATOM 739 C VAL A 70 -1.525 0.204 -0.131 1.00 23.52 C ATOM 740 O VAL A 70 -2.674 -0.047 0.281 1.00 73.20 O ATOM 741 CB VAL A 70 -0.119 -0.557 1.865 1.00 54.13 C ATOM 742 CG1 VAL A 70 0.697 -1.683 1.193 1.00 31.52 C ATOM 743 CG2 VAL A 70 0.574 -0.058 3.152 1.00 60.14 C ATOM 0 H VAL A 70 -1.574 1.629 2.273 1.00 0.34 H new ATOM 0 HA VAL A 70 0.516 0.840 0.331 1.00 14.33 H new ATOM 0 HB VAL A 70 -1.083 -0.973 2.158 1.00 54.13 H new ATOM 0 HG11 VAL A 70 0.882 -2.479 1.915 1.00 31.52 H new ATOM 0 HG12 VAL A 70 0.137 -2.083 0.348 1.00 31.52 H new ATOM 0 HG13 VAL A 70 1.648 -1.283 0.842 1.00 31.52 H new ATOM 0 HG21 VAL A 70 0.758 -0.902 3.817 1.00 60.14 H new ATOM 0 HG22 VAL A 70 1.522 0.415 2.895 1.00 60.14 H new ATOM 0 HG23 VAL A 70 -0.068 0.666 3.654 1.00 60.14 H new ATOM 753 N VAL A 71 -1.177 0.148 -1.424 1.00 3.55 N ATOM 754 CA VAL A 71 -2.149 0.009 -2.526 1.00 22.30 C ATOM 755 C VAL A 71 -2.025 -1.366 -3.193 1.00 72.34 C ATOM 756 O VAL A 71 -1.097 -1.591 -3.986 1.00 30.42 O ATOM 757 CB VAL A 71 -1.919 1.149 -3.582 1.00 2.54 C ATOM 758 CG1 VAL A 71 -2.956 1.101 -4.727 1.00 13.53 C ATOM 759 CG2 VAL A 71 -1.895 2.525 -2.881 1.00 64.42 C ATOM 0 H VAL A 71 -0.209 0.198 -1.740 1.00 3.55 H new ATOM 0 HA VAL A 71 -3.155 0.096 -2.116 1.00 22.30 H new ATOM 0 HB VAL A 71 -0.948 0.986 -4.049 1.00 2.54 H new ATOM 0 HG11 VAL A 71 -2.757 1.908 -5.432 1.00 13.53 H new ATOM 0 HG12 VAL A 71 -2.885 0.143 -5.242 1.00 13.53 H new ATOM 0 HG13 VAL A 71 -3.958 1.218 -4.315 1.00 13.53 H new ATOM 0 HG21 VAL A 71 -1.735 3.308 -3.622 1.00 64.42 H new ATOM 0 HG22 VAL A 71 -2.846 2.693 -2.376 1.00 64.42 H new ATOM 0 HG23 VAL A 71 -1.087 2.547 -2.150 1.00 64.42 H new ATOM 769 N LEU A 72 -2.966 -2.277 -2.865 1.00 3.32 N ATOM 770 CA LEU A 72 -2.961 -3.660 -3.382 1.00 53.53 C ATOM 771 C LEU A 72 -3.217 -3.693 -4.898 1.00 32.24 C ATOM 772 O LEU A 72 -4.370 -3.638 -5.355 1.00 24.02 O ATOM 773 CB LEU A 72 -3.998 -4.558 -2.650 1.00 13.24 C ATOM 774 CG LEU A 72 -3.811 -4.726 -1.110 1.00 61.51 C ATOM 775 CD1 LEU A 72 -4.815 -5.746 -0.539 1.00 75.25 C ATOM 776 CD2 LEU A 72 -2.357 -5.112 -0.743 1.00 71.00 C ATOM 0 H LEU A 72 -3.745 -2.075 -2.238 1.00 3.32 H new ATOM 0 HA LEU A 72 -1.967 -4.061 -3.186 1.00 53.53 H new ATOM 0 HB2 LEU A 72 -4.992 -4.148 -2.830 1.00 13.24 H new ATOM 0 HB3 LEU A 72 -3.974 -5.548 -3.106 1.00 13.24 H new ATOM 0 HG LEU A 72 -4.013 -3.757 -0.653 1.00 61.51 H new ATOM 0 HD11 LEU A 72 -4.663 -5.844 0.536 1.00 75.25 H new ATOM 0 HD12 LEU A 72 -5.832 -5.403 -0.732 1.00 75.25 H new ATOM 0 HD13 LEU A 72 -4.662 -6.714 -1.017 1.00 75.25 H new ATOM 0 HD21 LEU A 72 -2.271 -5.219 0.338 1.00 71.00 H new ATOM 0 HD22 LEU A 72 -2.099 -6.056 -1.223 1.00 71.00 H new ATOM 0 HD23 LEU A 72 -1.676 -4.333 -1.086 1.00 71.00 H new ATOM 788 N THR A 73 -2.119 -3.738 -5.666 1.00 70.34 N ATOM 789 CA THR A 73 -2.160 -3.957 -7.117 1.00 62.51 C ATOM 790 C THR A 73 -2.421 -5.454 -7.423 1.00 0.11 C ATOM 791 O THR A 73 -2.982 -5.792 -8.476 1.00 65.31 O ATOM 792 CB THR A 73 -0.840 -3.460 -7.804 1.00 1.11 C ATOM 793 OG1 THR A 73 -0.889 -3.703 -9.221 1.00 50.32 O ATOM 794 CG2 THR A 73 0.421 -4.116 -7.208 1.00 30.24 C ATOM 0 H THR A 73 -1.175 -3.623 -5.296 1.00 70.34 H new ATOM 0 HA THR A 73 -2.981 -3.372 -7.531 1.00 62.51 H new ATOM 0 HB THR A 73 -0.773 -2.389 -7.615 1.00 1.11 H new ATOM 0 HG1 THR A 73 -0.060 -3.386 -9.636 1.00 50.32 H new ATOM 0 HG21 THR A 73 1.305 -3.736 -7.720 1.00 30.24 H new ATOM 0 HG22 THR A 73 0.487 -3.879 -6.146 1.00 30.24 H new ATOM 0 HG23 THR A 73 0.364 -5.197 -7.336 1.00 30.24 H new ATOM 939 N GLY A 83 0.834 -10.766 -3.409 1.00 25.01 N ATOM 940 CA GLY A 83 1.043 -9.918 -2.241 1.00 34.22 C ATOM 941 C GLY A 83 1.863 -8.681 -2.550 1.00 22.53 C ATOM 942 O GLY A 83 2.612 -8.199 -1.706 1.00 35.12 O ATOM 0 HA2 GLY A 83 0.076 -9.616 -1.840 1.00 34.22 H new ATOM 0 HA3 GLY A 83 1.544 -10.495 -1.464 1.00 34.22 H new ATOM 946 N THR A 84 1.678 -8.136 -3.754 1.00 62.01 N ATOM 947 CA THR A 84 2.392 -6.942 -4.213 1.00 74.02 C ATOM 948 C THR A 84 1.472 -5.729 -4.049 1.00 14.11 C ATOM 949 O THR A 84 0.258 -5.811 -4.306 1.00 12.14 O ATOM 950 CB THR A 84 2.830 -7.079 -5.710 1.00 34.54 C ATOM 951 OG1 THR A 84 3.604 -8.277 -5.879 1.00 41.44 O ATOM 952 CG2 THR A 84 3.646 -5.863 -6.198 1.00 73.43 C ATOM 0 H THR A 84 1.025 -8.512 -4.442 1.00 62.01 H new ATOM 0 HA THR A 84 3.295 -6.819 -3.615 1.00 74.02 H new ATOM 0 HB THR A 84 1.922 -7.126 -6.312 1.00 34.54 H new ATOM 0 HG1 THR A 84 3.876 -8.361 -6.817 1.00 41.44 H new ATOM 0 HG21 THR A 84 3.925 -6.007 -7.242 1.00 73.43 H new ATOM 0 HG22 THR A 84 3.043 -4.960 -6.105 1.00 73.43 H new ATOM 0 HG23 THR A 84 4.546 -5.762 -5.592 1.00 73.43 H new ATOM 960 N ALA A 85 2.066 -4.611 -3.620 1.00 24.25 N ATOM 961 CA ALA A 85 1.356 -3.373 -3.336 1.00 65.22 C ATOM 962 C ALA A 85 2.273 -2.168 -3.577 1.00 14.35 C ATOM 963 O ALA A 85 3.422 -2.151 -3.109 1.00 13.40 O ATOM 964 CB ALA A 85 0.844 -3.385 -1.892 1.00 41.02 C ATOM 0 H ALA A 85 3.071 -4.546 -3.460 1.00 24.25 H new ATOM 0 HA ALA A 85 0.501 -3.290 -4.007 1.00 65.22 H new ATOM 0 HB1 ALA A 85 0.314 -2.455 -1.686 1.00 41.02 H new ATOM 0 HB2 ALA A 85 0.167 -4.228 -1.753 1.00 41.02 H new ATOM 0 HB3 ALA A 85 1.687 -3.481 -1.208 1.00 41.02 H new ATOM 970 N ASP A 86 1.759 -1.168 -4.309 1.00 45.11 N ATOM 971 CA ASP A 86 2.472 0.100 -4.544 1.00 53.33 C ATOM 972 C ASP A 86 2.302 0.974 -3.297 1.00 20.25 C ATOM 973 O ASP A 86 1.176 1.168 -2.833 1.00 74.33 O ATOM 974 CB ASP A 86 1.915 0.847 -5.788 1.00 34.21 C ATOM 975 CG ASP A 86 2.037 0.057 -7.100 1.00 32.10 C ATOM 976 OD1 ASP A 86 3.075 0.177 -7.793 1.00 74.43 O ATOM 977 OD2 ASP A 86 1.090 -0.677 -7.453 1.00 64.30 O ATOM 0 H ASP A 86 0.842 -1.213 -4.753 1.00 45.11 H new ATOM 0 HA ASP A 86 3.524 -0.110 -4.735 1.00 53.33 H new ATOM 0 HB2 ASP A 86 0.865 1.085 -5.616 1.00 34.21 H new ATOM 0 HB3 ASP A 86 2.443 1.794 -5.896 1.00 34.21 H new ATOM 982 N ILE A 87 3.403 1.482 -2.737 1.00 62.35 N ATOM 983 CA ILE A 87 3.347 2.313 -1.522 1.00 54.40 C ATOM 984 C ILE A 87 3.419 3.813 -1.869 1.00 1.00 C ATOM 985 O ILE A 87 4.230 4.267 -2.710 1.00 51.40 O ATOM 986 CB ILE A 87 4.451 1.909 -0.479 1.00 11.34 C ATOM 987 CG1 ILE A 87 5.898 2.033 -1.054 1.00 1.11 C ATOM 988 CG2 ILE A 87 4.195 0.478 0.036 1.00 0.32 C ATOM 989 CD1 ILE A 87 7.016 1.808 -0.048 1.00 33.23 C ATOM 0 H ILE A 87 4.344 1.335 -3.101 1.00 62.35 H new ATOM 0 HA ILE A 87 2.383 2.127 -1.049 1.00 54.40 H new ATOM 0 HB ILE A 87 4.382 2.612 0.351 1.00 11.34 H new ATOM 0 HG12 ILE A 87 6.012 1.315 -1.866 1.00 1.11 H new ATOM 0 HG13 ILE A 87 6.016 3.026 -1.488 1.00 1.11 H new ATOM 0 HG21 ILE A 87 4.966 0.208 0.758 1.00 0.32 H new ATOM 0 HG22 ILE A 87 3.217 0.433 0.515 1.00 0.32 H new ATOM 0 HG23 ILE A 87 4.221 -0.220 -0.801 1.00 0.32 H new ATOM 0 HD11 ILE A 87 7.980 1.916 -0.545 1.00 33.23 H new ATOM 0 HD12 ILE A 87 6.937 2.542 0.754 1.00 33.23 H new ATOM 0 HD13 ILE A 87 6.933 0.805 0.369 1.00 33.23 H new ATOM 1001 N TYR A 88 2.528 4.572 -1.216 1.00 2.24 N ATOM 1002 CA TYR A 88 2.319 6.000 -1.452 1.00 41.41 C ATOM 1003 C TYR A 88 2.411 6.778 -0.135 1.00 60.34 C ATOM 1004 O TYR A 88 2.094 6.255 0.945 1.00 63.41 O ATOM 1005 CB TYR A 88 0.924 6.256 -2.095 1.00 33.34 C ATOM 1006 CG TYR A 88 0.781 5.848 -3.577 1.00 2.54 C ATOM 1007 CD1 TYR A 88 0.765 4.512 -3.973 1.00 61.45 C ATOM 1008 CD2 TYR A 88 0.621 6.812 -4.580 1.00 11.42 C ATOM 1009 CE1 TYR A 88 0.607 4.156 -5.299 1.00 74.00 C ATOM 1010 CE2 TYR A 88 0.459 6.459 -5.904 1.00 32.12 C ATOM 1011 CZ TYR A 88 0.449 5.129 -6.260 1.00 51.42 C ATOM 1012 OH TYR A 88 0.288 4.768 -7.579 1.00 62.01 O ATOM 0 H TYR A 88 1.918 4.196 -0.490 1.00 2.24 H new ATOM 0 HA TYR A 88 3.097 6.342 -2.135 1.00 41.41 H new ATOM 0 HB2 TYR A 88 0.174 5.718 -1.516 1.00 33.34 H new ATOM 0 HB3 TYR A 88 0.694 7.318 -2.006 1.00 33.34 H new ATOM 0 HD1 TYR A 88 0.878 3.738 -3.228 1.00 61.45 H new ATOM 0 HD2 TYR A 88 0.624 7.858 -4.311 1.00 11.42 H new ATOM 0 HE1 TYR A 88 0.607 3.114 -5.582 1.00 74.00 H new ATOM 0 HE2 TYR A 88 0.341 7.223 -6.658 1.00 32.12 H new ATOM 0 HH TYR A 88 0.188 5.573 -8.129 1.00 62.01 H new ATOM 1022 N LYS A 89 2.823 8.041 -0.254 1.00 13.21 N ATOM 1023 CA LYS A 89 2.780 9.022 0.830 1.00 40.25 C ATOM 1024 C LYS A 89 1.764 10.110 0.483 1.00 52.35 C ATOM 1025 O LYS A 89 1.552 10.401 -0.696 1.00 61.10 O ATOM 1026 CB LYS A 89 4.176 9.644 1.068 1.00 70.41 C ATOM 1027 CG LYS A 89 5.172 8.705 1.786 1.00 41.43 C ATOM 1028 CD LYS A 89 6.423 9.436 2.351 1.00 61.50 C ATOM 1029 CE LYS A 89 6.184 10.075 3.744 1.00 62.11 C ATOM 1030 NZ LYS A 89 5.069 11.061 3.769 1.00 0.23 N ATOM 0 H LYS A 89 3.203 8.417 -1.123 1.00 13.21 H new ATOM 0 HA LYS A 89 2.478 8.521 1.750 1.00 40.25 H new ATOM 0 HB2 LYS A 89 4.599 9.939 0.108 1.00 70.41 H new ATOM 0 HB3 LYS A 89 4.061 10.553 1.658 1.00 70.41 H new ATOM 0 HG2 LYS A 89 4.657 8.200 2.603 1.00 41.43 H new ATOM 0 HG3 LYS A 89 5.497 7.933 1.089 1.00 41.43 H new ATOM 0 HD2 LYS A 89 7.248 8.727 2.421 1.00 61.50 H new ATOM 0 HD3 LYS A 89 6.728 10.213 1.650 1.00 61.50 H new ATOM 0 HE2 LYS A 89 5.974 9.285 4.465 1.00 62.11 H new ATOM 0 HE3 LYS A 89 7.100 10.568 4.069 1.00 62.11 H new ATOM 0 HZ1 LYS A 89 5.075 11.568 4.677 1.00 0.23 H new ATOM 0 HZ2 LYS A 89 5.189 11.741 2.991 1.00 0.23 H new ATOM 0 HZ3 LYS A 89 4.163 10.563 3.656 1.00 0.23 H new ATOM 1044 N LYS A 90 1.135 10.712 1.507 1.00 54.25 N ATOM 1045 CA LYS A 90 0.099 11.735 1.296 1.00 32.02 C ATOM 1046 C LYS A 90 0.723 13.126 1.101 1.00 11.32 C ATOM 1047 O LYS A 90 1.760 13.444 1.695 1.00 63.32 O ATOM 1048 CB LYS A 90 -0.928 11.743 2.471 1.00 71.51 C ATOM 1049 CG LYS A 90 -2.228 12.518 2.135 1.00 51.01 C ATOM 1050 CD LYS A 90 -3.346 12.385 3.195 1.00 23.23 C ATOM 1051 CE LYS A 90 -4.613 13.174 2.791 1.00 34.51 C ATOM 1052 NZ LYS A 90 -5.718 13.023 3.772 1.00 14.15 N ATOM 0 H LYS A 90 1.326 10.507 2.488 1.00 54.25 H new ATOM 0 HA LYS A 90 -0.438 11.480 0.382 1.00 32.02 H new ATOM 0 HB2 LYS A 90 -1.181 10.715 2.732 1.00 71.51 H new ATOM 0 HB3 LYS A 90 -0.463 12.189 3.350 1.00 71.51 H new ATOM 0 HG2 LYS A 90 -1.985 13.573 2.012 1.00 51.01 H new ATOM 0 HG3 LYS A 90 -2.609 12.165 1.177 1.00 51.01 H new ATOM 0 HD2 LYS A 90 -3.599 11.333 3.327 1.00 23.23 H new ATOM 0 HD3 LYS A 90 -2.982 12.748 4.156 1.00 23.23 H new ATOM 0 HE2 LYS A 90 -4.362 14.230 2.692 1.00 34.51 H new ATOM 0 HE3 LYS A 90 -4.952 12.833 1.813 1.00 34.51 H new ATOM 0 HZ1 LYS A 90 -6.542 13.571 3.454 1.00 14.15 H new ATOM 0 HZ2 LYS A 90 -5.979 12.019 3.849 1.00 14.15 H new ATOM 0 HZ3 LYS A 90 -5.408 13.373 4.701 1.00 14.15 H new ATOM 1066 N LYS A 91 0.087 13.928 0.228 1.00 74.11 N ATOM 1067 CA LYS A 91 0.423 15.344 0.002 1.00 13.03 C ATOM 1068 C LYS A 91 0.048 16.206 1.224 1.00 65.33 C ATOM 1069 O LYS A 91 -0.662 15.750 2.131 1.00 55.33 O ATOM 1070 CB LYS A 91 -0.332 15.863 -1.260 1.00 60.15 C ATOM 1071 CG LYS A 91 0.063 15.166 -2.580 1.00 71.21 C ATOM 1072 CD LYS A 91 -0.742 15.681 -3.799 1.00 1.14 C ATOM 1073 CE LYS A 91 -0.215 15.125 -5.134 1.00 12.30 C ATOM 1074 NZ LYS A 91 1.183 15.561 -5.401 1.00 33.55 N ATOM 0 H LYS A 91 -0.688 13.604 -0.350 1.00 74.11 H new ATOM 0 HA LYS A 91 1.499 15.422 -0.152 1.00 13.03 H new ATOM 0 HB2 LYS A 91 -1.403 15.735 -1.104 1.00 60.15 H new ATOM 0 HB3 LYS A 91 -0.150 16.933 -1.361 1.00 60.15 H new ATOM 0 HG2 LYS A 91 1.127 15.320 -2.762 1.00 71.21 H new ATOM 0 HG3 LYS A 91 -0.090 14.092 -2.478 1.00 71.21 H new ATOM 0 HD2 LYS A 91 -1.789 15.403 -3.682 1.00 1.14 H new ATOM 0 HD3 LYS A 91 -0.702 16.770 -3.822 1.00 1.14 H new ATOM 0 HE2 LYS A 91 -0.259 14.036 -5.117 1.00 12.30 H new ATOM 0 HE3 LYS A 91 -0.861 15.458 -5.947 1.00 12.30 H new ATOM 0 HZ1 LYS A 91 1.421 15.374 -6.396 1.00 33.55 H new ATOM 0 HZ2 LYS A 91 1.272 16.579 -5.210 1.00 33.55 H new ATOM 0 HZ3 LYS A 91 1.834 15.035 -4.784 1.00 33.55 H new