USER MOD reduce.3.24.130724 H: found=0, std=0, add=562, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 560 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 NoAdj : A 60 ASNHD21 : A 60 ASN OD1 : A1001 CACA :(metal ligand) USER MOD NoAdj : A 60 ASNHD22 : A 60 ASN OD1 : A1001 CACA :(metal ligand) USER MOD Set 1.1: A 71 MET CE :methyl -174:sc= -3.97! (180deg=-6.42e-05) USER MOD Set 1.2: A 75 LYS NZ :NH3+ -160:sc= -4.15! (180deg=-0.839) USER MOD Set 2.1: A 49 GLN : amide:sc= 0.604 K(o=-4.9,f=-5.5) USER MOD Set 2.2: A 53 ASN : amide:sc= -5.48! C(o=-4.9!,f=-5.5!) USER MOD Single : A 1 ALA N :NH3+ -112:sc= 0.11 (180deg=0) USER MOD Single : A 3 GLN : amide:sc= -4.58! C(o=-4.6!,f=-6.8!) USER MOD Single : A 5 THR OG1 : rot 83:sc= -0.801! USER MOD Single : A 8 GLN : amide:sc= 1.07 K(o=1.1,f=-0.64) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot -57:sc= 1.15 USER MOD Single : A 21 LYS NZ :NH3+ -158:sc= -0.207 (180deg=-0.91) USER MOD Single : A 26 THR OG1 : rot 53:sc= -2.21! USER MOD Single : A 28 THR OG1 : rot 180:sc= 0.0316 USER MOD Single : A 29 THR OG1 : rot 180:sc= -0.0528 USER MOD Single : A 30 LYS NZ :NH3+ 164:sc= 0.26 (180deg=0.175) USER MOD Single : A 34 THR OG1 : rot 78:sc= 0.369 USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 41 GLN : amide:sc= -5.81! C(o=-5.8!,f=-5.3!) USER MOD Single : A 42 ASN : amide:sc= -0.194 X(o=-0.19,f=-0.045) USER MOD Single : A 44 THR OG1 : rot 180:sc= -0.0876 USER MOD Single : A 51 MET CE :methyl 151:sc= -0.146 (180deg=-0.843) USER MOD Single : A 62 THR OG1 : rot 180:sc= -1.59! USER MOD Single : A 70 THR OG1 : rot 180:sc= 0 USER MOD Single : A 72 MET CE :methyl 154:sc= -0.402 (180deg=-1.54) USER MOD Single : A 76 MET CE :methyl -153:sc= -0.21 (180deg=-1.44!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 35.257 27.109 18.103 1.00 3.58 N ATOM 2 CA ALA A 1 34.979 25.896 17.284 1.00 3.04 C ATOM 3 C ALA A 1 33.504 25.883 16.876 1.00 1.94 C ATOM 4 O ALA A 1 32.755 26.785 17.195 1.00 2.20 O ATOM 5 CB ALA A 1 35.293 24.643 18.104 1.00 3.05 C ATOM 0 H1 ALA A 1 35.878 27.752 17.571 1.00 3.58 H new ATOM 0 H2 ALA A 1 34.363 27.593 18.321 1.00 3.58 H new ATOM 0 H3 ALA A 1 35.725 26.830 18.989 1.00 3.58 H new ATOM 0 HA ALA A 1 35.603 25.910 16.390 1.00 3.04 H new ATOM 0 HB1 ALA A 1 35.090 23.756 17.505 1.00 3.05 H new ATOM 0 HB2 ALA A 1 36.344 24.652 18.394 1.00 3.05 H new ATOM 0 HB3 ALA A 1 34.670 24.628 18.998 1.00 3.05 H new ATOM 11 N ASP A 2 33.082 24.868 16.172 1.00 0.02 N ATOM 12 CA ASP A 2 31.655 24.800 15.744 1.00 0.02 C ATOM 13 C ASP A 2 30.798 24.289 16.904 1.00 0.02 C ATOM 14 O ASP A 2 29.606 24.099 16.771 1.00 0.01 O ATOM 15 CB ASP A 2 31.525 23.846 14.555 1.00 1.18 C ATOM 16 CG ASP A 2 32.242 24.441 13.342 1.00 1.41 C ATOM 17 OD1 ASP A 2 32.581 25.612 13.395 1.00 1.71 O ATOM 18 OD2 ASP A 2 32.441 23.716 12.381 1.00 1.52 O ATOM 0 H ASP A 2 33.663 24.084 15.875 1.00 0.02 H new ATOM 0 HA ASP A 2 31.315 25.794 15.452 1.00 0.02 H new ATOM 0 HB2 ASP A 2 31.955 22.876 14.805 1.00 1.18 H new ATOM 0 HB3 ASP A 2 30.473 23.678 14.323 1.00 1.18 H new ATOM 23 N GLN A 3 31.398 24.062 18.042 1.00 0.01 N ATOM 24 CA GLN A 3 30.618 23.561 19.208 1.00 0.01 C ATOM 25 C GLN A 3 29.751 24.692 19.770 1.00 0.02 C ATOM 26 O GLN A 3 30.195 25.815 19.907 1.00 0.01 O ATOM 27 CB GLN A 3 31.584 23.072 20.293 1.00 1.70 C ATOM 28 CG GLN A 3 32.162 21.712 19.895 1.00 1.93 C ATOM 29 CD GLN A 3 33.012 21.866 18.633 1.00 3.05 C ATOM 30 OE1 GLN A 3 34.188 22.161 18.711 1.00 3.45 O ATOM 31 NE2 GLN A 3 32.463 21.677 17.464 1.00 3.82 N ATOM 0 H GLN A 3 32.394 24.202 18.213 1.00 0.01 H new ATOM 0 HA GLN A 3 29.978 22.738 18.890 1.00 0.01 H new ATOM 0 HB2 GLN A 3 32.389 23.794 20.429 1.00 1.70 H new ATOM 0 HB3 GLN A 3 31.063 22.991 21.247 1.00 1.70 H new ATOM 0 HG2 GLN A 3 32.768 21.311 20.707 1.00 1.93 H new ATOM 0 HG3 GLN A 3 31.356 21.000 19.718 1.00 1.93 H new ATOM 0 HE21 GLN A 3 31.476 21.429 17.398 1.00 3.82 H new ATOM 0 HE22 GLN A 3 33.021 21.777 16.616 1.00 3.82 H new ATOM 40 N LEU A 4 28.522 24.407 20.102 1.00 0.01 N ATOM 41 CA LEU A 4 27.639 25.468 20.661 1.00 0.01 C ATOM 42 C LEU A 4 28.002 25.704 22.129 1.00 0.01 C ATOM 43 O LEU A 4 28.254 24.775 22.872 1.00 0.01 O ATOM 44 CB LEU A 4 26.176 25.025 20.563 1.00 0.01 C ATOM 45 CG LEU A 4 25.881 24.480 19.159 1.00 0.01 C ATOM 46 CD1 LEU A 4 24.370 24.313 18.992 1.00 0.01 C ATOM 47 CD2 LEU A 4 26.401 25.455 18.095 1.00 0.01 C ATOM 0 H LEU A 4 28.092 23.487 20.010 1.00 0.01 H new ATOM 0 HA LEU A 4 27.775 26.390 20.096 1.00 0.01 H new ATOM 0 HB2 LEU A 4 25.970 24.258 21.310 1.00 0.01 H new ATOM 0 HB3 LEU A 4 25.518 25.867 20.780 1.00 0.01 H new ATOM 0 HG LEU A 4 26.379 23.518 19.037 1.00 0.01 H new ATOM 0 HD11 LEU A 4 24.155 23.926 17.996 1.00 0.01 H new ATOM 0 HD12 LEU A 4 23.996 23.615 19.741 1.00 0.01 H new ATOM 0 HD13 LEU A 4 23.881 25.279 19.120 1.00 0.01 H new ATOM 0 HD21 LEU A 4 26.187 25.059 17.102 1.00 0.01 H new ATOM 0 HD22 LEU A 4 25.909 26.420 18.214 1.00 0.01 H new ATOM 0 HD23 LEU A 4 27.478 25.580 18.211 1.00 0.01 H new ATOM 59 N THR A 5 28.024 26.938 22.558 1.00 0.01 N ATOM 60 CA THR A 5 28.363 27.232 23.982 1.00 0.02 C ATOM 61 C THR A 5 27.077 27.212 24.819 1.00 0.01 C ATOM 62 O THR A 5 25.992 27.049 24.298 1.00 0.02 O ATOM 63 CB THR A 5 29.010 28.619 24.079 1.00 0.01 C ATOM 64 OG1 THR A 5 28.766 29.164 25.368 1.00 0.02 O ATOM 65 CG2 THR A 5 28.416 29.541 23.014 1.00 0.01 C ATOM 0 H THR A 5 27.822 27.756 21.984 1.00 0.01 H new ATOM 0 HA THR A 5 29.059 26.481 24.355 1.00 0.02 H new ATOM 0 HB THR A 5 30.084 28.529 23.918 1.00 0.01 H new ATOM 0 HG1 THR A 5 29.426 28.813 26.002 1.00 0.02 H new ATOM 0 HG21 THR A 5 28.878 30.525 23.086 1.00 0.01 H new ATOM 0 HG22 THR A 5 28.604 29.123 22.025 1.00 0.01 H new ATOM 0 HG23 THR A 5 27.341 29.633 23.170 1.00 0.01 H new ATOM 73 N GLU A 6 27.186 27.375 26.108 1.00 0.02 N ATOM 74 CA GLU A 6 25.962 27.362 26.961 1.00 0.01 C ATOM 75 C GLU A 6 25.033 28.505 26.545 1.00 0.01 C ATOM 76 O GLU A 6 23.826 28.362 26.544 1.00 0.02 O ATOM 77 CB GLU A 6 26.358 27.527 28.430 1.00 0.17 C ATOM 78 CG GLU A 6 25.135 27.300 29.324 1.00 0.30 C ATOM 79 CD GLU A 6 24.720 25.829 29.262 1.00 1.30 C ATOM 80 OE1 GLU A 6 25.567 25.007 28.954 1.00 1.56 O ATOM 81 OE2 GLU A 6 23.561 25.549 29.522 1.00 1.99 O ATOM 0 H GLU A 6 28.064 27.516 26.607 1.00 0.02 H new ATOM 0 HA GLU A 6 25.443 26.412 26.833 1.00 0.01 H new ATOM 0 HB2 GLU A 6 27.144 26.817 28.686 1.00 0.17 H new ATOM 0 HB3 GLU A 6 26.763 28.525 28.598 1.00 0.17 H new ATOM 0 HG2 GLU A 6 25.366 27.580 30.352 1.00 0.30 H new ATOM 0 HG3 GLU A 6 24.311 27.935 28.998 1.00 0.30 H new ATOM 88 N GLU A 7 25.574 29.637 26.189 1.00 0.02 N ATOM 89 CA GLU A 7 24.702 30.773 25.774 1.00 0.02 C ATOM 90 C GLU A 7 24.073 30.447 24.415 1.00 0.01 C ATOM 91 O GLU A 7 22.866 30.436 24.274 1.00 0.01 O ATOM 92 CB GLU A 7 25.546 32.051 25.668 1.00 2.58 C ATOM 93 CG GLU A 7 24.638 33.282 25.741 1.00 3.68 C ATOM 94 CD GLU A 7 25.430 34.526 25.337 1.00 4.66 C ATOM 95 OE1 GLU A 7 26.605 34.387 25.041 1.00 5.38 O ATOM 96 OE2 GLU A 7 24.847 35.598 25.331 1.00 4.86 O ATOM 0 H GLU A 7 26.576 29.825 26.167 1.00 0.02 H new ATOM 0 HA GLU A 7 23.914 30.928 26.511 1.00 0.02 H new ATOM 0 HB2 GLU A 7 26.279 32.081 26.474 1.00 2.58 H new ATOM 0 HB3 GLU A 7 26.102 32.053 24.731 1.00 2.58 H new ATOM 0 HG2 GLU A 7 23.780 33.154 25.081 1.00 3.68 H new ATOM 0 HG3 GLU A 7 24.247 33.399 26.752 1.00 3.68 H new ATOM 103 N GLN A 8 24.868 30.185 23.412 1.00 0.02 N ATOM 104 CA GLN A 8 24.288 29.865 22.072 1.00 0.01 C ATOM 105 C GLN A 8 23.177 28.823 22.237 1.00 0.01 C ATOM 106 O GLN A 8 22.104 28.946 21.671 1.00 0.01 O ATOM 107 CB GLN A 8 25.388 29.320 21.153 1.00 0.45 C ATOM 108 CG GLN A 8 24.818 29.039 19.758 1.00 1.24 C ATOM 109 CD GLN A 8 24.332 30.345 19.125 1.00 1.93 C ATOM 110 OE1 GLN A 8 25.013 31.350 19.177 1.00 2.07 O ATOM 111 NE2 GLN A 8 23.172 30.373 18.526 1.00 2.67 N ATOM 0 H GLN A 8 25.887 30.178 23.460 1.00 0.02 H new ATOM 0 HA GLN A 8 23.870 30.768 21.627 1.00 0.01 H new ATOM 0 HB2 GLN A 8 26.204 30.040 21.083 1.00 0.45 H new ATOM 0 HB3 GLN A 8 25.805 28.406 21.575 1.00 0.45 H new ATOM 0 HG2 GLN A 8 25.581 28.581 19.129 1.00 1.24 H new ATOM 0 HG3 GLN A 8 23.994 28.329 19.828 1.00 1.24 H new ATOM 0 HE21 GLN A 8 22.600 29.530 18.482 1.00 2.67 H new ATOM 0 HE22 GLN A 8 22.838 31.238 18.102 1.00 2.67 H new ATOM 120 N ILE A 9 23.410 27.808 23.024 1.00 0.02 N ATOM 121 CA ILE A 9 22.354 26.783 23.234 1.00 0.01 C ATOM 122 C ILE A 9 21.124 27.478 23.817 1.00 0.02 C ATOM 123 O ILE A 9 20.011 27.270 23.380 1.00 0.01 O ATOM 124 CB ILE A 9 22.861 25.710 24.204 1.00 0.60 C ATOM 125 CG1 ILE A 9 23.948 24.880 23.514 1.00 1.11 C ATOM 126 CG2 ILE A 9 21.704 24.792 24.610 1.00 1.25 C ATOM 127 CD1 ILE A 9 24.637 23.979 24.541 1.00 1.55 C ATOM 0 H ILE A 9 24.282 27.646 23.527 1.00 0.02 H new ATOM 0 HA ILE A 9 22.098 26.303 22.290 1.00 0.01 H new ATOM 0 HB ILE A 9 23.270 26.189 25.093 1.00 0.60 H new ATOM 0 HG12 ILE A 9 23.509 24.275 22.721 1.00 1.11 H new ATOM 0 HG13 ILE A 9 24.679 25.538 23.045 1.00 1.11 H new ATOM 0 HG21 ILE A 9 22.068 24.031 25.300 1.00 1.25 H new ATOM 0 HG22 ILE A 9 20.926 25.380 25.097 1.00 1.25 H new ATOM 0 HG23 ILE A 9 21.293 24.311 23.723 1.00 1.25 H new ATOM 0 HD11 ILE A 9 25.410 23.390 24.048 1.00 1.55 H new ATOM 0 HD12 ILE A 9 25.091 24.594 25.318 1.00 1.55 H new ATOM 0 HD13 ILE A 9 23.902 23.311 24.990 1.00 1.55 H new ATOM 139 N ALA A 10 21.326 28.305 24.809 1.00 0.01 N ATOM 140 CA ALA A 10 20.180 29.021 25.433 1.00 0.02 C ATOM 141 C ALA A 10 19.365 29.722 24.346 1.00 0.02 C ATOM 142 O ALA A 10 18.155 29.627 24.297 1.00 0.01 O ATOM 143 CB ALA A 10 20.702 30.056 26.431 1.00 0.14 C ATOM 0 H ALA A 10 22.239 28.514 25.213 1.00 0.01 H new ATOM 0 HA ALA A 10 19.547 28.305 25.956 1.00 0.02 H new ATOM 0 HB1 ALA A 10 19.861 30.579 26.886 1.00 0.14 H new ATOM 0 HB2 ALA A 10 21.280 29.554 27.207 1.00 0.14 H new ATOM 0 HB3 ALA A 10 21.337 30.774 25.912 1.00 0.14 H new ATOM 149 N GLU A 11 20.032 30.412 23.459 1.00 0.01 N ATOM 150 CA GLU A 11 19.317 31.109 22.355 1.00 0.02 C ATOM 151 C GLU A 11 18.462 30.099 21.596 1.00 0.02 C ATOM 152 O GLU A 11 17.298 30.334 21.334 1.00 0.02 O ATOM 153 CB GLU A 11 20.333 31.743 21.398 1.00 0.15 C ATOM 154 CG GLU A 11 20.905 33.020 22.019 1.00 0.36 C ATOM 155 CD GLU A 11 21.785 32.656 23.214 1.00 0.93 C ATOM 156 OE1 GLU A 11 22.966 32.438 23.008 1.00 0.95 O ATOM 157 OE2 GLU A 11 21.263 32.602 24.316 1.00 1.75 O ATOM 0 H GLU A 11 21.046 30.522 23.453 1.00 0.01 H new ATOM 0 HA GLU A 11 18.681 31.891 22.770 1.00 0.02 H new ATOM 0 HB2 GLU A 11 21.137 31.038 21.188 1.00 0.15 H new ATOM 0 HB3 GLU A 11 19.855 31.973 20.446 1.00 0.15 H new ATOM 0 HG2 GLU A 11 21.488 33.568 21.278 1.00 0.36 H new ATOM 0 HG3 GLU A 11 20.095 33.677 22.337 1.00 0.36 H new ATOM 164 N PHE A 12 19.012 28.966 21.257 1.00 0.02 N ATOM 165 CA PHE A 12 18.199 27.950 20.537 1.00 0.02 C ATOM 166 C PHE A 12 17.113 27.429 21.481 1.00 0.01 C ATOM 167 O PHE A 12 15.996 27.186 21.072 1.00 0.02 O ATOM 168 CB PHE A 12 19.090 26.794 20.069 1.00 0.24 C ATOM 169 CG PHE A 12 19.880 27.215 18.845 1.00 1.03 C ATOM 170 CD1 PHE A 12 19.211 27.549 17.659 1.00 1.96 C ATOM 171 CD2 PHE A 12 21.280 27.266 18.892 1.00 1.31 C ATOM 172 CE1 PHE A 12 19.939 27.933 16.526 1.00 2.89 C ATOM 173 CE2 PHE A 12 22.006 27.650 17.757 1.00 2.20 C ATOM 174 CZ PHE A 12 21.336 27.983 16.576 1.00 2.93 C ATOM 0 H PHE A 12 19.979 28.703 21.445 1.00 0.02 H new ATOM 0 HA PHE A 12 17.738 28.404 19.660 1.00 0.02 H new ATOM 0 HB2 PHE A 12 19.770 26.501 20.869 1.00 0.24 H new ATOM 0 HB3 PHE A 12 18.478 25.923 19.836 1.00 0.24 H new ATOM 0 HD1 PHE A 12 18.132 27.510 17.619 1.00 1.96 H new ATOM 0 HD2 PHE A 12 21.799 27.009 19.804 1.00 1.31 H new ATOM 0 HE1 PHE A 12 19.422 28.191 15.614 1.00 2.89 H new ATOM 0 HE2 PHE A 12 23.085 27.689 17.794 1.00 2.20 H new ATOM 0 HZ PHE A 12 21.897 28.279 15.702 1.00 2.93 H new ATOM 184 N LYS A 13 17.418 27.262 22.740 1.00 0.02 N ATOM 185 CA LYS A 13 16.382 26.766 23.690 1.00 0.02 C ATOM 186 C LYS A 13 15.208 27.745 23.697 1.00 0.01 C ATOM 187 O LYS A 13 14.062 27.355 23.601 1.00 0.01 O ATOM 188 CB LYS A 13 16.977 26.658 25.096 1.00 0.02 C ATOM 189 CG LYS A 13 15.960 25.998 26.029 1.00 0.01 C ATOM 190 CD LYS A 13 16.637 25.636 27.355 1.00 0.01 C ATOM 191 CE LYS A 13 17.064 26.912 28.088 1.00 0.01 C ATOM 192 NZ LYS A 13 17.305 26.598 29.525 1.00 0.01 N ATOM 0 H LYS A 13 18.334 27.446 23.149 1.00 0.02 H new ATOM 0 HA LYS A 13 16.037 25.780 23.378 1.00 0.02 H new ATOM 0 HB2 LYS A 13 17.896 26.073 25.070 1.00 0.02 H new ATOM 0 HB3 LYS A 13 17.240 27.648 25.469 1.00 0.02 H new ATOM 0 HG2 LYS A 13 15.124 26.674 26.209 1.00 0.01 H new ATOM 0 HG3 LYS A 13 15.551 25.102 25.562 1.00 0.01 H new ATOM 0 HD2 LYS A 13 15.952 25.060 27.978 1.00 0.01 H new ATOM 0 HD3 LYS A 13 17.506 25.005 27.169 1.00 0.01 H new ATOM 0 HE2 LYS A 13 17.969 27.319 27.636 1.00 0.01 H new ATOM 0 HE3 LYS A 13 16.291 27.674 27.995 1.00 0.01 H new ATOM 0 HZ1 LYS A 13 17.595 27.462 30.025 1.00 0.01 H new ATOM 0 HZ2 LYS A 13 16.431 26.228 29.951 1.00 0.01 H new ATOM 0 HZ3 LYS A 13 18.057 25.884 29.603 1.00 0.01 H new ATOM 206 N GLU A 14 15.485 29.018 23.789 1.00 0.02 N ATOM 207 CA GLU A 14 14.384 30.021 23.776 1.00 0.01 C ATOM 208 C GLU A 14 13.633 29.896 22.452 1.00 0.01 C ATOM 209 O GLU A 14 12.421 29.981 22.397 1.00 0.02 O ATOM 210 CB GLU A 14 14.973 31.428 23.897 1.00 0.09 C ATOM 211 CG GLU A 14 15.655 31.581 25.258 1.00 0.11 C ATOM 212 CD GLU A 14 16.245 32.988 25.376 1.00 0.15 C ATOM 213 OE1 GLU A 14 16.299 33.672 24.368 1.00 0.49 O ATOM 214 OE2 GLU A 14 16.633 33.356 26.472 1.00 0.31 O ATOM 0 H GLU A 14 16.425 29.405 23.872 1.00 0.02 H new ATOM 0 HA GLU A 14 13.706 29.845 24.611 1.00 0.01 H new ATOM 0 HB2 GLU A 14 15.692 31.603 23.097 1.00 0.09 H new ATOM 0 HB3 GLU A 14 14.186 32.174 23.787 1.00 0.09 H new ATOM 0 HG2 GLU A 14 14.936 31.408 26.059 1.00 0.11 H new ATOM 0 HG3 GLU A 14 16.441 30.835 25.369 1.00 0.11 H new ATOM 221 N ALA A 15 14.349 29.673 21.386 1.00 0.01 N ATOM 222 CA ALA A 15 13.681 29.519 20.069 1.00 0.01 C ATOM 223 C ALA A 15 12.851 28.237 20.086 1.00 0.02 C ATOM 224 O ALA A 15 11.770 28.184 19.536 1.00 0.02 O ATOM 225 CB ALA A 15 14.731 29.457 18.955 1.00 0.02 C ATOM 0 H ALA A 15 15.366 29.591 21.372 1.00 0.01 H new ATOM 0 HA ALA A 15 13.030 30.373 19.881 1.00 0.01 H new ATOM 0 HB1 ALA A 15 14.233 29.344 17.992 1.00 0.02 H new ATOM 0 HB2 ALA A 15 15.316 30.376 18.955 1.00 0.02 H new ATOM 0 HB3 ALA A 15 15.391 28.606 19.124 1.00 0.02 H new ATOM 231 N PHE A 16 13.331 27.208 20.730 1.00 0.01 N ATOM 232 CA PHE A 16 12.554 25.941 20.795 1.00 0.01 C ATOM 233 C PHE A 16 11.214 26.211 21.480 1.00 0.02 C ATOM 234 O PHE A 16 10.171 25.779 21.030 1.00 0.01 O ATOM 235 CB PHE A 16 13.344 24.910 21.603 1.00 0.02 C ATOM 236 CG PHE A 16 12.546 23.633 21.704 1.00 0.01 C ATOM 237 CD1 PHE A 16 12.631 22.672 20.692 1.00 0.01 C ATOM 238 CD2 PHE A 16 11.717 23.414 22.810 1.00 0.01 C ATOM 239 CE1 PHE A 16 11.888 21.489 20.785 1.00 0.02 C ATOM 240 CE2 PHE A 16 10.973 22.232 22.904 1.00 0.01 C ATOM 241 CZ PHE A 16 11.058 21.269 21.891 1.00 0.01 C ATOM 0 H PHE A 16 14.229 27.192 21.214 1.00 0.01 H new ATOM 0 HA PHE A 16 12.379 25.559 19.789 1.00 0.01 H new ATOM 0 HB2 PHE A 16 14.304 24.715 21.125 1.00 0.02 H new ATOM 0 HB3 PHE A 16 13.557 25.298 22.599 1.00 0.02 H new ATOM 0 HD1 PHE A 16 13.270 22.842 19.838 1.00 0.01 H new ATOM 0 HD2 PHE A 16 11.651 24.157 23.591 1.00 0.01 H new ATOM 0 HE1 PHE A 16 11.955 20.746 20.004 1.00 0.02 H new ATOM 0 HE2 PHE A 16 10.334 22.063 23.758 1.00 0.01 H new ATOM 0 HZ PHE A 16 10.484 20.357 21.963 1.00 0.01 H new ATOM 251 N SER A 17 11.244 26.912 22.581 1.00 0.01 N ATOM 252 CA SER A 17 9.987 27.204 23.323 1.00 0.02 C ATOM 253 C SER A 17 9.042 28.039 22.461 1.00 0.01 C ATOM 254 O SER A 17 7.847 27.819 22.442 1.00 0.01 O ATOM 255 CB SER A 17 10.318 27.973 24.601 1.00 0.22 C ATOM 256 OG SER A 17 10.803 29.264 24.260 1.00 0.73 O ATOM 0 H SER A 17 12.091 27.297 23.000 1.00 0.01 H new ATOM 0 HA SER A 17 9.499 26.262 23.573 1.00 0.02 H new ATOM 0 HB2 SER A 17 9.430 28.059 25.227 1.00 0.22 H new ATOM 0 HB3 SER A 17 11.066 27.432 25.181 1.00 0.22 H new ATOM 0 HG SER A 17 11.588 29.176 23.679 1.00 0.73 H new ATOM 262 N LEU A 18 9.564 28.997 21.745 1.00 0.01 N ATOM 263 CA LEU A 18 8.685 29.841 20.887 1.00 0.02 C ATOM 264 C LEU A 18 7.986 28.960 19.851 1.00 0.01 C ATOM 265 O LEU A 18 6.839 29.176 19.512 1.00 0.02 O ATOM 266 CB LEU A 18 9.524 30.903 20.169 1.00 0.12 C ATOM 267 CG LEU A 18 10.061 31.928 21.180 1.00 0.54 C ATOM 268 CD1 LEU A 18 11.023 32.882 20.463 1.00 0.30 C ATOM 269 CD2 LEU A 18 8.898 32.734 21.800 1.00 1.04 C ATOM 0 H LEU A 18 10.556 29.231 21.717 1.00 0.01 H new ATOM 0 HA LEU A 18 7.940 30.333 21.512 1.00 0.02 H new ATOM 0 HB2 LEU A 18 10.354 30.428 19.646 1.00 0.12 H new ATOM 0 HB3 LEU A 18 8.919 31.407 19.416 1.00 0.12 H new ATOM 0 HG LEU A 18 10.584 31.402 21.979 1.00 0.54 H new ATOM 0 HD11 LEU A 18 11.408 33.613 21.174 1.00 0.30 H new ATOM 0 HD12 LEU A 18 11.852 32.314 20.041 1.00 0.30 H new ATOM 0 HD13 LEU A 18 10.494 33.399 19.663 1.00 0.30 H new ATOM 0 HD21 LEU A 18 9.295 33.456 22.514 1.00 1.04 H new ATOM 0 HD22 LEU A 18 8.360 33.261 21.012 1.00 1.04 H new ATOM 0 HD23 LEU A 18 8.217 32.054 22.312 1.00 1.04 H new ATOM 281 N PHE A 19 8.668 27.971 19.340 1.00 0.01 N ATOM 282 CA PHE A 19 8.045 27.080 18.322 1.00 0.01 C ATOM 283 C PHE A 19 7.170 26.030 19.011 1.00 0.01 C ATOM 284 O PHE A 19 6.164 25.607 18.476 1.00 0.01 O ATOM 285 CB PHE A 19 9.143 26.388 17.506 1.00 0.75 C ATOM 286 CG PHE A 19 10.198 27.397 17.070 1.00 0.93 C ATOM 287 CD1 PHE A 19 9.831 28.651 16.544 1.00 1.26 C ATOM 288 CD2 PHE A 19 11.555 27.072 17.191 1.00 1.14 C ATOM 289 CE1 PHE A 19 10.818 29.561 16.147 1.00 1.60 C ATOM 290 CE2 PHE A 19 12.538 27.986 16.793 1.00 1.50 C ATOM 291 CZ PHE A 19 12.170 29.229 16.271 1.00 1.65 C ATOM 0 H PHE A 19 9.631 27.742 19.585 1.00 0.01 H new ATOM 0 HA PHE A 19 7.422 27.677 17.656 1.00 0.01 H new ATOM 0 HB2 PHE A 19 9.607 25.602 18.102 1.00 0.75 H new ATOM 0 HB3 PHE A 19 8.706 25.908 16.630 1.00 0.75 H new ATOM 0 HD1 PHE A 19 8.787 28.911 16.447 1.00 1.26 H new ATOM 0 HD2 PHE A 19 11.844 26.112 17.593 1.00 1.14 H new ATOM 0 HE1 PHE A 19 10.534 30.522 15.744 1.00 1.60 H new ATOM 0 HE2 PHE A 19 13.583 27.730 16.890 1.00 1.50 H new ATOM 0 HZ PHE A 19 12.930 29.932 15.964 1.00 1.65 H new ATOM 301 N ASP A 20 7.527 25.612 20.194 1.00 0.01 N ATOM 302 CA ASP A 20 6.689 24.602 20.900 1.00 0.01 C ATOM 303 C ASP A 20 5.480 25.319 21.505 1.00 0.01 C ATOM 304 O ASP A 20 5.441 25.613 22.683 1.00 0.00 O ATOM 305 CB ASP A 20 7.514 23.929 22.005 1.00 0.01 C ATOM 306 CG ASP A 20 6.875 22.589 22.382 1.00 0.01 C ATOM 307 OD1 ASP A 20 5.959 22.598 23.186 1.00 0.01 O ATOM 308 OD2 ASP A 20 7.311 21.579 21.856 1.00 0.01 O ATOM 0 H ASP A 20 8.356 25.923 20.699 1.00 0.01 H new ATOM 0 HA ASP A 20 6.353 23.834 20.204 1.00 0.01 H new ATOM 0 HB2 ASP A 20 8.537 23.772 21.664 1.00 0.01 H new ATOM 0 HB3 ASP A 20 7.566 24.577 22.880 1.00 0.01 H new ATOM 313 N LYS A 21 4.502 25.621 20.696 1.00 0.01 N ATOM 314 CA LYS A 21 3.298 26.344 21.196 1.00 0.02 C ATOM 315 C LYS A 21 2.517 25.479 22.188 1.00 0.01 C ATOM 316 O LYS A 21 1.862 25.988 23.075 1.00 0.01 O ATOM 317 CB LYS A 21 2.394 26.691 20.012 1.00 1.57 C ATOM 318 CG LYS A 21 3.154 27.593 19.037 1.00 2.26 C ATOM 319 CD LYS A 21 2.210 28.050 17.922 1.00 2.90 C ATOM 320 CE LYS A 21 3.008 28.804 16.856 1.00 3.44 C ATOM 321 NZ LYS A 21 4.016 29.680 17.516 1.00 3.84 N ATOM 0 H LYS A 21 4.485 25.396 19.701 1.00 0.01 H new ATOM 0 HA LYS A 21 3.622 27.252 21.705 1.00 0.02 H new ATOM 0 HB2 LYS A 21 2.073 25.780 19.507 1.00 1.57 H new ATOM 0 HB3 LYS A 21 1.494 27.195 20.364 1.00 1.57 H new ATOM 0 HG2 LYS A 21 3.557 28.458 19.564 1.00 2.26 H new ATOM 0 HG3 LYS A 21 4.002 27.055 18.613 1.00 2.26 H new ATOM 0 HD2 LYS A 21 1.711 27.189 17.477 1.00 2.90 H new ATOM 0 HD3 LYS A 21 1.431 28.693 18.331 1.00 2.90 H new ATOM 0 HE2 LYS A 21 3.505 28.097 16.191 1.00 3.44 H new ATOM 0 HE3 LYS A 21 2.337 29.403 16.241 1.00 3.44 H new ATOM 0 HZ1 LYS A 21 4.291 30.444 16.866 1.00 3.84 H new ATOM 0 HZ2 LYS A 21 3.607 30.091 18.379 1.00 3.84 H new ATOM 0 HZ3 LYS A 21 4.855 29.118 17.764 1.00 3.84 H new ATOM 335 N ASP A 22 2.567 24.180 22.055 1.00 0.00 N ATOM 336 CA ASP A 22 1.810 23.309 23.001 1.00 0.01 C ATOM 337 C ASP A 22 2.623 23.104 24.284 1.00 0.01 C ATOM 338 O ASP A 22 2.090 22.734 25.311 1.00 0.01 O ATOM 339 CB ASP A 22 1.539 21.954 22.342 1.00 0.01 C ATOM 340 CG ASP A 22 2.862 21.298 21.946 1.00 0.01 C ATOM 341 OD1 ASP A 22 3.888 21.729 22.446 1.00 0.01 O ATOM 342 OD2 ASP A 22 2.827 20.376 21.148 1.00 0.01 O ATOM 0 H ASP A 22 3.096 23.686 21.336 1.00 0.00 H new ATOM 0 HA ASP A 22 0.863 23.788 23.251 1.00 0.01 H new ATOM 0 HB2 ASP A 22 0.993 21.308 23.029 1.00 0.01 H new ATOM 0 HB3 ASP A 22 0.910 22.087 21.462 1.00 0.01 H new ATOM 347 N GLY A 23 3.904 23.352 24.242 1.00 0.00 N ATOM 348 CA GLY A 23 4.737 23.182 25.466 1.00 0.01 C ATOM 349 C GLY A 23 4.863 21.697 25.815 1.00 0.01 C ATOM 350 O GLY A 23 5.181 21.343 26.933 1.00 0.02 O ATOM 0 H GLY A 23 4.409 23.665 23.413 1.00 0.00 H new ATOM 0 HA2 GLY A 23 5.726 23.611 25.305 1.00 0.01 H new ATOM 0 HA3 GLY A 23 4.288 23.722 26.299 1.00 0.01 H new ATOM 354 N ASP A 24 4.602 20.818 24.879 1.00 0.01 N ATOM 355 CA ASP A 24 4.696 19.357 25.187 1.00 0.01 C ATOM 356 C ASP A 24 6.121 18.856 24.942 1.00 0.01 C ATOM 357 O ASP A 24 6.416 17.692 25.125 1.00 0.01 O ATOM 358 CB ASP A 24 3.712 18.578 24.313 1.00 1.18 C ATOM 359 CG ASP A 24 4.058 18.790 22.836 1.00 1.58 C ATOM 360 OD1 ASP A 24 4.926 19.602 22.561 1.00 2.15 O ATOM 361 OD2 ASP A 24 3.448 18.136 22.006 1.00 1.44 O ATOM 0 H ASP A 24 4.330 21.046 23.923 1.00 0.01 H new ATOM 0 HA ASP A 24 4.444 19.201 26.236 1.00 0.01 H new ATOM 0 HB2 ASP A 24 3.754 17.517 24.558 1.00 1.18 H new ATOM 0 HB3 ASP A 24 2.693 18.911 24.510 1.00 1.18 H new ATOM 366 N GLY A 25 7.013 19.722 24.549 1.00 0.01 N ATOM 367 CA GLY A 25 8.419 19.286 24.318 1.00 0.01 C ATOM 368 C GLY A 25 8.509 18.394 23.078 1.00 0.01 C ATOM 369 O GLY A 25 9.379 17.552 22.978 1.00 0.01 O ATOM 0 H GLY A 25 6.830 20.711 24.378 1.00 0.01 H new ATOM 0 HA2 GLY A 25 9.060 20.159 24.192 1.00 0.01 H new ATOM 0 HA3 GLY A 25 8.785 18.744 25.190 1.00 0.01 H new ATOM 373 N THR A 26 7.622 18.561 22.129 1.00 0.01 N ATOM 374 CA THR A 26 7.667 17.712 20.897 1.00 0.01 C ATOM 375 C THR A 26 7.153 18.536 19.712 1.00 0.01 C ATOM 376 O THR A 26 5.959 18.652 19.520 1.00 0.01 O ATOM 377 CB THR A 26 6.740 16.510 21.096 1.00 0.51 C ATOM 378 OG1 THR A 26 5.490 16.958 21.602 1.00 1.73 O ATOM 379 CG2 THR A 26 7.372 15.531 22.086 1.00 1.22 C ATOM 0 H THR A 26 6.869 19.248 22.153 1.00 0.01 H new ATOM 0 HA THR A 26 8.687 17.376 20.708 1.00 0.01 H new ATOM 0 HB THR A 26 6.588 16.007 20.141 1.00 0.51 H new ATOM 0 HG1 THR A 26 5.137 17.665 21.022 1.00 1.73 H new ATOM 0 HG21 THR A 26 6.710 14.676 22.226 1.00 1.22 H new ATOM 0 HG22 THR A 26 8.330 15.188 21.697 1.00 1.22 H new ATOM 0 HG23 THR A 26 7.527 16.030 23.043 1.00 1.22 H new ATOM 387 N ILE A 27 8.007 19.129 18.921 1.00 0.01 N ATOM 388 CA ILE A 27 7.484 19.948 17.785 1.00 0.01 C ATOM 389 C ILE A 27 7.132 19.029 16.605 1.00 0.01 C ATOM 390 O ILE A 27 7.947 18.251 16.128 1.00 0.01 O ATOM 391 CB ILE A 27 8.533 20.985 17.363 1.00 0.01 C ATOM 392 CG1 ILE A 27 9.907 20.328 17.356 1.00 0.01 C ATOM 393 CG2 ILE A 27 8.536 22.157 18.352 1.00 0.01 C ATOM 394 CD1 ILE A 27 10.899 21.216 16.604 1.00 0.01 C ATOM 0 H ILE A 27 9.022 19.085 19.007 1.00 0.01 H new ATOM 0 HA ILE A 27 6.584 20.474 18.102 1.00 0.01 H new ATOM 0 HB ILE A 27 8.293 21.358 16.367 1.00 0.01 H new ATOM 0 HG12 ILE A 27 10.250 20.168 18.378 1.00 0.01 H new ATOM 0 HG13 ILE A 27 9.850 19.348 16.882 1.00 0.01 H new ATOM 0 HG21 ILE A 27 9.283 22.889 18.046 1.00 0.01 H new ATOM 0 HG22 ILE A 27 7.552 22.626 18.364 1.00 0.01 H new ATOM 0 HG23 ILE A 27 8.775 21.790 19.350 1.00 0.01 H new ATOM 0 HD11 ILE A 27 11.881 20.743 16.601 1.00 0.01 H new ATOM 0 HD12 ILE A 27 10.559 21.353 15.577 1.00 0.01 H new ATOM 0 HD13 ILE A 27 10.965 22.186 17.097 1.00 0.01 H new ATOM 406 N THR A 28 5.911 19.115 16.149 1.00 0.01 N ATOM 407 CA THR A 28 5.445 18.265 15.013 1.00 0.01 C ATOM 408 C THR A 28 5.622 19.022 13.695 1.00 0.01 C ATOM 409 O THR A 28 6.143 20.119 13.661 1.00 0.01 O ATOM 410 CB THR A 28 3.956 17.959 15.208 1.00 0.31 C ATOM 411 OG1 THR A 28 3.268 19.162 15.520 1.00 0.30 O ATOM 412 CG2 THR A 28 3.771 16.955 16.351 1.00 0.43 C ATOM 0 H THR A 28 5.204 19.749 16.522 1.00 0.01 H new ATOM 0 HA THR A 28 6.025 17.343 14.985 1.00 0.01 H new ATOM 0 HB THR A 28 3.555 17.530 14.290 1.00 0.31 H new ATOM 0 HG1 THR A 28 2.315 18.971 15.644 1.00 0.30 H new ATOM 0 HG21 THR A 28 2.710 16.744 16.482 1.00 0.43 H new ATOM 0 HG22 THR A 28 4.298 16.031 16.113 1.00 0.43 H new ATOM 0 HG23 THR A 28 4.174 17.375 17.273 1.00 0.43 H new ATOM 420 N THR A 29 5.173 18.450 12.611 1.00 0.01 N ATOM 421 CA THR A 29 5.290 19.140 11.295 1.00 0.00 C ATOM 422 C THR A 29 4.347 20.342 11.291 1.00 0.01 C ATOM 423 O THR A 29 4.633 21.364 10.700 1.00 0.01 O ATOM 424 CB THR A 29 4.884 18.171 10.174 1.00 1.14 C ATOM 425 OG1 THR A 29 3.483 18.266 9.954 1.00 1.89 O ATOM 426 CG2 THR A 29 5.237 16.734 10.571 1.00 1.62 C ATOM 0 H THR A 29 4.729 17.532 12.580 1.00 0.01 H new ATOM 0 HA THR A 29 6.317 19.468 11.134 1.00 0.00 H new ATOM 0 HB THR A 29 5.421 18.434 9.262 1.00 1.14 H new ATOM 0 HG1 THR A 29 3.222 17.650 9.238 1.00 1.89 H new ATOM 0 HG21 THR A 29 4.946 16.054 9.771 1.00 1.62 H new ATOM 0 HG22 THR A 29 6.311 16.657 10.740 1.00 1.62 H new ATOM 0 HG23 THR A 29 4.706 16.468 11.485 1.00 1.62 H new ATOM 434 N LYS A 30 3.219 20.227 11.936 1.00 0.01 N ATOM 435 CA LYS A 30 2.260 21.365 11.955 1.00 0.01 C ATOM 436 C LYS A 30 2.911 22.571 12.633 1.00 0.01 C ATOM 437 O LYS A 30 2.767 23.697 12.193 1.00 0.01 O ATOM 438 CB LYS A 30 0.995 20.965 12.719 1.00 0.32 C ATOM 439 CG LYS A 30 0.490 19.607 12.219 1.00 0.95 C ATOM 440 CD LYS A 30 0.102 19.708 10.739 1.00 0.62 C ATOM 441 CE LYS A 30 -0.776 18.514 10.355 1.00 1.42 C ATOM 442 NZ LYS A 30 -0.881 18.433 8.871 1.00 2.22 N ATOM 0 H LYS A 30 2.921 19.397 12.449 1.00 0.01 H new ATOM 0 HA LYS A 30 1.992 21.626 10.931 1.00 0.01 H new ATOM 0 HB2 LYS A 30 1.206 20.913 13.787 1.00 0.32 H new ATOM 0 HB3 LYS A 30 0.223 21.722 12.583 1.00 0.32 H new ATOM 0 HG2 LYS A 30 1.264 18.851 12.350 1.00 0.95 H new ATOM 0 HG3 LYS A 30 -0.370 19.289 12.809 1.00 0.95 H new ATOM 0 HD2 LYS A 30 -0.433 20.640 10.556 1.00 0.62 H new ATOM 0 HD3 LYS A 30 0.998 19.728 10.118 1.00 0.62 H new ATOM 0 HE2 LYS A 30 -0.349 17.593 10.751 1.00 1.42 H new ATOM 0 HE3 LYS A 30 -1.767 18.621 10.795 1.00 1.42 H new ATOM 0 HZ1 LYS A 30 -1.236 17.494 8.599 1.00 2.22 H new ATOM 0 HZ2 LYS A 30 -1.537 19.164 8.529 1.00 2.22 H new ATOM 0 HZ3 LYS A 30 0.057 18.584 8.448 1.00 2.22 H new ATOM 456 N GLU A 31 3.640 22.350 13.694 1.00 0.01 N ATOM 457 CA GLU A 31 4.301 23.492 14.380 1.00 0.01 C ATOM 458 C GLU A 31 5.457 23.982 13.509 1.00 0.01 C ATOM 459 O GLU A 31 5.695 25.167 13.368 1.00 0.01 O ATOM 460 CB GLU A 31 4.828 23.045 15.745 1.00 0.01 C ATOM 461 CG GLU A 31 3.651 22.788 16.690 1.00 0.01 C ATOM 462 CD GLU A 31 4.178 22.361 18.061 1.00 0.01 C ATOM 463 OE1 GLU A 31 5.373 22.474 18.275 1.00 0.01 O ATOM 464 OE2 GLU A 31 3.379 21.925 18.873 1.00 0.01 O ATOM 0 H GLU A 31 3.804 21.434 14.111 1.00 0.01 H new ATOM 0 HA GLU A 31 3.584 24.299 14.532 1.00 0.01 H new ATOM 0 HB2 GLU A 31 5.425 22.140 15.637 1.00 0.01 H new ATOM 0 HB3 GLU A 31 5.482 23.811 16.162 1.00 0.01 H new ATOM 0 HG2 GLU A 31 3.045 23.689 16.786 1.00 0.01 H new ATOM 0 HG3 GLU A 31 3.005 22.012 16.280 1.00 0.01 H new ATOM 471 N LEU A 32 6.182 23.062 12.927 1.00 0.01 N ATOM 472 CA LEU A 32 7.335 23.444 12.069 1.00 0.01 C ATOM 473 C LEU A 32 6.817 24.215 10.849 1.00 0.01 C ATOM 474 O LEU A 32 7.426 25.162 10.394 1.00 0.01 O ATOM 475 CB LEU A 32 8.073 22.163 11.629 1.00 0.01 C ATOM 476 CG LEU A 32 9.570 22.438 11.442 1.00 0.01 C ATOM 477 CD1 LEU A 32 10.241 21.196 10.849 1.00 0.01 C ATOM 478 CD2 LEU A 32 9.766 23.629 10.498 1.00 0.01 C ATOM 0 H LEU A 32 6.021 22.058 13.012 1.00 0.01 H new ATOM 0 HA LEU A 32 8.027 24.082 12.619 1.00 0.01 H new ATOM 0 HB2 LEU A 32 7.932 21.381 12.376 1.00 0.01 H new ATOM 0 HB3 LEU A 32 7.647 21.794 10.696 1.00 0.01 H new ATOM 0 HG LEU A 32 10.019 22.672 12.407 1.00 0.01 H new ATOM 0 HD11 LEU A 32 11.306 21.387 10.714 1.00 0.01 H new ATOM 0 HD12 LEU A 32 10.106 20.352 11.525 1.00 0.01 H new ATOM 0 HD13 LEU A 32 9.789 20.964 9.885 1.00 0.01 H new ATOM 0 HD21 LEU A 32 10.831 23.820 10.369 1.00 0.01 H new ATOM 0 HD22 LEU A 32 9.318 23.404 9.530 1.00 0.01 H new ATOM 0 HD23 LEU A 32 9.288 24.512 10.922 1.00 0.01 H new ATOM 490 N GLY A 33 5.686 23.823 10.326 1.00 0.01 N ATOM 491 CA GLY A 33 5.111 24.533 9.149 1.00 0.01 C ATOM 492 C GLY A 33 4.689 25.938 9.575 1.00 0.01 C ATOM 493 O GLY A 33 4.897 26.903 8.867 1.00 0.00 O ATOM 0 H GLY A 33 5.133 23.036 10.667 1.00 0.01 H new ATOM 0 HA2 GLY A 33 5.846 24.588 8.346 1.00 0.01 H new ATOM 0 HA3 GLY A 33 4.254 23.984 8.760 1.00 0.01 H new ATOM 497 N THR A 34 4.102 26.058 10.734 1.00 0.00 N ATOM 498 CA THR A 34 3.672 27.399 11.214 1.00 0.01 C ATOM 499 C THR A 34 4.885 28.336 11.266 1.00 0.01 C ATOM 500 O THR A 34 4.847 29.460 10.801 1.00 0.01 O ATOM 501 CB THR A 34 3.074 27.257 12.620 1.00 1.32 C ATOM 502 OG1 THR A 34 1.835 26.567 12.530 1.00 2.33 O ATOM 503 CG2 THR A 34 2.839 28.642 13.230 1.00 1.88 C ATOM 0 H THR A 34 3.902 25.285 11.368 1.00 0.00 H new ATOM 0 HA THR A 34 2.926 27.813 10.536 1.00 0.01 H new ATOM 0 HB THR A 34 3.766 26.701 13.253 1.00 1.32 H new ATOM 0 HG1 THR A 34 2.002 25.608 12.415 1.00 2.33 H new ATOM 0 HG21 THR A 34 2.414 28.533 14.228 1.00 1.88 H new ATOM 0 HG22 THR A 34 3.787 29.176 13.295 1.00 1.88 H new ATOM 0 HG23 THR A 34 2.148 29.204 12.601 1.00 1.88 H new ATOM 511 N VAL A 35 5.961 27.869 11.838 1.00 0.01 N ATOM 512 CA VAL A 35 7.190 28.706 11.945 1.00 0.01 C ATOM 513 C VAL A 35 7.784 28.986 10.565 1.00 0.01 C ATOM 514 O VAL A 35 7.866 30.117 10.131 1.00 0.01 O ATOM 515 CB VAL A 35 8.223 27.948 12.774 1.00 0.44 C ATOM 516 CG1 VAL A 35 9.521 28.755 12.845 1.00 1.36 C ATOM 517 CG2 VAL A 35 7.678 27.736 14.183 1.00 0.79 C ATOM 0 H VAL A 35 6.042 26.935 12.239 1.00 0.01 H new ATOM 0 HA VAL A 35 6.928 29.655 12.413 1.00 0.01 H new ATOM 0 HB VAL A 35 8.426 26.983 12.309 1.00 0.44 H new ATOM 0 HG11 VAL A 35 10.256 28.210 13.438 1.00 1.36 H new ATOM 0 HG12 VAL A 35 9.909 28.909 11.838 1.00 1.36 H new ATOM 0 HG13 VAL A 35 9.324 29.721 13.310 1.00 1.36 H new ATOM 0 HG21 VAL A 35 8.412 27.195 14.780 1.00 0.79 H new ATOM 0 HG22 VAL A 35 7.477 28.703 14.645 1.00 0.79 H new ATOM 0 HG23 VAL A 35 6.755 27.159 14.133 1.00 0.79 H new ATOM 527 N MET A 36 8.213 27.964 9.879 1.00 0.01 N ATOM 528 CA MET A 36 8.822 28.174 8.536 1.00 0.01 C ATOM 529 C MET A 36 7.919 29.072 7.691 1.00 0.01 C ATOM 530 O MET A 36 8.379 29.921 6.955 1.00 0.01 O ATOM 531 CB MET A 36 9.004 26.823 7.839 1.00 0.74 C ATOM 532 CG MET A 36 10.191 26.080 8.457 1.00 0.99 C ATOM 533 SD MET A 36 11.735 26.771 7.815 1.00 1.35 S ATOM 534 CE MET A 36 12.751 25.287 8.016 1.00 1.87 C ATOM 0 H MET A 36 8.168 26.993 10.190 1.00 0.01 H new ATOM 0 HA MET A 36 9.793 28.655 8.653 1.00 0.01 H new ATOM 0 HB2 MET A 36 8.097 26.226 7.939 1.00 0.74 H new ATOM 0 HB3 MET A 36 9.172 26.973 6.772 1.00 0.74 H new ATOM 0 HG2 MET A 36 10.164 26.169 9.543 1.00 0.99 H new ATOM 0 HG3 MET A 36 10.131 25.017 8.223 1.00 0.99 H new ATOM 0 HE1 MET A 36 13.766 25.492 7.674 1.00 1.87 H new ATOM 0 HE2 MET A 36 12.773 25.001 9.068 1.00 1.87 H new ATOM 0 HE3 MET A 36 12.327 24.473 7.427 1.00 1.87 H new ATOM 544 N ARG A 37 6.632 28.895 7.804 1.00 0.01 N ATOM 545 CA ARG A 37 5.691 29.741 7.021 1.00 0.01 C ATOM 546 C ARG A 37 5.776 31.184 7.520 1.00 0.01 C ATOM 547 O ARG A 37 5.680 32.124 6.755 1.00 0.01 O ATOM 548 CB ARG A 37 4.265 29.218 7.208 1.00 0.15 C ATOM 549 CG ARG A 37 3.317 29.967 6.272 1.00 0.86 C ATOM 550 CD ARG A 37 1.881 29.501 6.522 1.00 1.14 C ATOM 551 NE ARG A 37 1.799 28.025 6.338 1.00 1.23 N ATOM 552 CZ ARG A 37 0.763 27.368 6.783 1.00 1.70 C ATOM 553 NH1 ARG A 37 -0.201 28.004 7.391 1.00 1.80 N ATOM 554 NH2 ARG A 37 0.691 26.075 6.621 1.00 2.45 N ATOM 0 H ARG A 37 6.191 28.200 8.406 1.00 0.01 H new ATOM 0 HA ARG A 37 5.955 29.705 5.964 1.00 0.01 H new ATOM 0 HB2 ARG A 37 4.229 28.149 6.999 1.00 0.15 H new ATOM 0 HB3 ARG A 37 3.951 29.351 8.243 1.00 0.15 H new ATOM 0 HG2 ARG A 37 3.397 31.041 6.439 1.00 0.86 H new ATOM 0 HG3 ARG A 37 3.594 29.785 5.234 1.00 0.86 H new ATOM 0 HD2 ARG A 37 1.570 29.770 7.532 1.00 1.14 H new ATOM 0 HD3 ARG A 37 1.200 30.002 5.835 1.00 1.14 H new ATOM 0 HE ARG A 37 2.553 27.528 5.864 1.00 1.23 H new ATOM 0 HH11 ARG A 37 -0.145 29.014 7.518 1.00 1.80 H new ATOM 0 HH12 ARG A 37 -1.011 27.491 7.739 1.00 1.80 H new ATOM 0 HH21 ARG A 37 1.445 25.578 6.146 1.00 2.45 H new ATOM 0 HH22 ARG A 37 -0.119 25.562 6.969 1.00 2.45 H new ATOM 568 N SER A 38 5.951 31.367 8.800 1.00 0.01 N ATOM 569 CA SER A 38 6.036 32.748 9.354 1.00 0.01 C ATOM 570 C SER A 38 7.321 33.434 8.879 1.00 0.01 C ATOM 571 O SER A 38 7.374 34.639 8.735 1.00 0.01 O ATOM 572 CB SER A 38 6.031 32.682 10.882 1.00 0.76 C ATOM 573 OG SER A 38 6.015 34.002 11.409 1.00 1.13 O ATOM 0 H SER A 38 6.039 30.618 9.487 1.00 0.01 H new ATOM 0 HA SER A 38 5.179 33.323 9.004 1.00 0.01 H new ATOM 0 HB2 SER A 38 5.159 32.128 11.231 1.00 0.76 H new ATOM 0 HB3 SER A 38 6.912 32.147 11.237 1.00 0.76 H new ATOM 0 HG SER A 38 6.010 33.963 12.388 1.00 1.13 H new ATOM 579 N LEU A 39 8.366 32.681 8.656 1.00 0.01 N ATOM 580 CA LEU A 39 9.651 33.300 8.216 1.00 0.02 C ATOM 581 C LEU A 39 9.527 33.859 6.795 1.00 0.01 C ATOM 582 O LEU A 39 9.962 34.958 6.517 1.00 0.02 O ATOM 583 CB LEU A 39 10.767 32.251 8.249 1.00 1.56 C ATOM 584 CG LEU A 39 10.875 31.641 9.652 1.00 1.43 C ATOM 585 CD1 LEU A 39 11.921 30.520 9.636 1.00 1.83 C ATOM 586 CD2 LEU A 39 11.292 32.720 10.667 1.00 1.98 C ATOM 0 H LEU A 39 8.385 31.666 8.759 1.00 0.01 H new ATOM 0 HA LEU A 39 9.889 34.118 8.896 1.00 0.02 H new ATOM 0 HB2 LEU A 39 10.563 31.468 7.518 1.00 1.56 H new ATOM 0 HB3 LEU A 39 11.716 32.709 7.969 1.00 1.56 H new ATOM 0 HG LEU A 39 9.906 31.237 9.944 1.00 1.43 H new ATOM 0 HD11 LEU A 39 12.001 30.083 10.631 1.00 1.83 H new ATOM 0 HD12 LEU A 39 11.619 29.751 8.925 1.00 1.83 H new ATOM 0 HD13 LEU A 39 12.887 30.928 9.340 1.00 1.83 H new ATOM 0 HD21 LEU A 39 11.366 32.276 11.660 1.00 1.98 H new ATOM 0 HD22 LEU A 39 12.259 33.134 10.382 1.00 1.98 H new ATOM 0 HD23 LEU A 39 10.547 33.515 10.679 1.00 1.98 H new ATOM 598 N GLY A 40 8.933 33.120 5.893 1.00 0.02 N ATOM 599 CA GLY A 40 8.778 33.623 4.490 1.00 0.02 C ATOM 600 C GLY A 40 8.965 32.471 3.500 1.00 0.01 C ATOM 601 O GLY A 40 9.022 32.679 2.304 1.00 0.01 O ATOM 0 H GLY A 40 8.548 32.191 6.065 1.00 0.02 H new ATOM 0 HA2 GLY A 40 7.792 34.068 4.361 1.00 0.02 H new ATOM 0 HA3 GLY A 40 9.510 34.406 4.292 1.00 0.02 H new ATOM 605 N GLN A 41 9.049 31.257 3.988 1.00 0.01 N ATOM 606 CA GLN A 41 9.220 30.074 3.083 1.00 0.01 C ATOM 607 C GLN A 41 7.999 29.163 3.233 1.00 0.01 C ATOM 608 O GLN A 41 7.459 29.015 4.310 1.00 0.01 O ATOM 609 CB GLN A 41 10.492 29.310 3.469 1.00 1.57 C ATOM 610 CG GLN A 41 10.613 29.244 4.992 1.00 1.88 C ATOM 611 CD GLN A 41 11.842 28.414 5.367 1.00 2.81 C ATOM 612 OE1 GLN A 41 12.050 27.342 4.834 1.00 3.61 O ATOM 613 NE2 GLN A 41 12.670 28.867 6.267 1.00 3.09 N ATOM 0 H GLN A 41 9.006 31.032 4.982 1.00 0.01 H new ATOM 0 HA GLN A 41 9.309 30.404 2.048 1.00 0.01 H new ATOM 0 HB2 GLN A 41 10.463 28.303 3.053 1.00 1.57 H new ATOM 0 HB3 GLN A 41 11.367 29.804 3.046 1.00 1.57 H new ATOM 0 HG2 GLN A 41 10.699 30.249 5.405 1.00 1.88 H new ATOM 0 HG3 GLN A 41 9.715 28.799 5.421 1.00 1.88 H new ATOM 0 HE21 GLN A 41 12.495 29.767 6.714 1.00 3.09 H new ATOM 0 HE22 GLN A 41 13.493 28.321 6.524 1.00 3.09 H new ATOM 622 N ASN A 42 7.552 28.567 2.155 1.00 0.01 N ATOM 623 CA ASN A 42 6.349 27.675 2.213 1.00 0.00 C ATOM 624 C ASN A 42 6.764 26.214 1.976 1.00 0.00 C ATOM 625 O ASN A 42 6.824 25.769 0.847 1.00 0.01 O ATOM 626 CB ASN A 42 5.374 28.092 1.110 1.00 0.94 C ATOM 627 CG ASN A 42 4.039 27.372 1.311 1.00 1.64 C ATOM 628 OD1 ASN A 42 3.091 27.953 1.800 1.00 2.63 O ATOM 629 ND2 ASN A 42 3.925 26.122 0.953 1.00 1.76 N ATOM 0 H ASN A 42 7.971 28.660 1.230 1.00 0.01 H new ATOM 0 HA ASN A 42 5.882 27.764 3.194 1.00 0.00 H new ATOM 0 HB2 ASN A 42 5.224 29.171 1.131 1.00 0.94 H new ATOM 0 HB3 ASN A 42 5.788 27.847 0.132 1.00 0.94 H new ATOM 0 HD21 ASN A 42 3.040 25.633 1.084 1.00 1.76 H new ATOM 0 HD22 ASN A 42 4.721 25.634 0.542 1.00 1.76 H new ATOM 636 N PRO A 43 7.042 25.459 3.018 1.00 0.01 N ATOM 637 CA PRO A 43 7.442 24.032 2.874 1.00 0.01 C ATOM 638 C PRO A 43 6.224 23.119 2.689 1.00 0.01 C ATOM 639 O PRO A 43 5.187 23.323 3.288 1.00 0.01 O ATOM 640 CB PRO A 43 8.162 23.736 4.191 1.00 0.66 C ATOM 641 CG PRO A 43 7.489 24.617 5.198 1.00 0.34 C ATOM 642 CD PRO A 43 7.011 25.867 4.438 1.00 0.45 C ATOM 0 HA PRO A 43 8.063 23.854 1.996 1.00 0.01 H new ATOM 0 HB2 PRO A 43 8.074 22.684 4.463 1.00 0.66 H new ATOM 0 HB3 PRO A 43 9.227 23.958 4.119 1.00 0.66 H new ATOM 0 HG2 PRO A 43 6.649 24.102 5.664 1.00 0.34 H new ATOM 0 HG3 PRO A 43 8.179 24.889 5.997 1.00 0.34 H new ATOM 0 HD2 PRO A 43 6.008 26.162 4.746 1.00 0.45 H new ATOM 0 HD3 PRO A 43 7.664 26.720 4.622 1.00 0.45 H new ATOM 650 N THR A 44 6.345 22.112 1.868 1.00 0.01 N ATOM 651 CA THR A 44 5.200 21.181 1.646 1.00 0.01 C ATOM 652 C THR A 44 5.212 20.100 2.729 1.00 0.01 C ATOM 653 O THR A 44 6.183 19.927 3.439 1.00 0.01 O ATOM 654 CB THR A 44 5.343 20.523 0.272 1.00 0.01 C ATOM 655 OG1 THR A 44 6.322 19.496 0.341 1.00 0.01 O ATOM 656 CG2 THR A 44 5.771 21.572 -0.755 1.00 0.01 C ATOM 0 H THR A 44 7.189 21.892 1.340 1.00 0.01 H new ATOM 0 HA THR A 44 4.262 21.735 1.691 1.00 0.01 H new ATOM 0 HB THR A 44 4.387 20.094 -0.028 1.00 0.01 H new ATOM 0 HG1 THR A 44 6.414 19.072 -0.538 1.00 0.01 H new ATOM 0 HG21 THR A 44 5.873 21.103 -1.734 1.00 0.01 H new ATOM 0 HG22 THR A 44 5.019 22.359 -0.806 1.00 0.01 H new ATOM 0 HG23 THR A 44 6.727 22.003 -0.458 1.00 0.01 H new ATOM 664 N GLU A 45 4.139 19.368 2.855 1.00 0.00 N ATOM 665 CA GLU A 45 4.100 18.297 3.889 1.00 0.01 C ATOM 666 C GLU A 45 5.237 17.305 3.621 1.00 0.01 C ATOM 667 O GLU A 45 5.900 16.842 4.528 1.00 0.01 O ATOM 668 CB GLU A 45 2.743 17.565 3.839 1.00 0.42 C ATOM 669 CG GLU A 45 1.725 18.277 4.739 1.00 1.03 C ATOM 670 CD GLU A 45 2.106 18.070 6.207 1.00 0.85 C ATOM 671 OE1 GLU A 45 2.878 17.165 6.476 1.00 1.42 O ATOM 672 OE2 GLU A 45 1.619 18.821 7.036 1.00 1.22 O ATOM 0 H GLU A 45 3.294 19.464 2.291 1.00 0.00 H new ATOM 0 HA GLU A 45 4.222 18.739 4.878 1.00 0.01 H new ATOM 0 HB2 GLU A 45 2.375 17.535 2.813 1.00 0.42 H new ATOM 0 HB3 GLU A 45 2.866 16.532 4.163 1.00 0.42 H new ATOM 0 HG2 GLU A 45 1.700 19.341 4.506 1.00 1.03 H new ATOM 0 HG3 GLU A 45 0.724 17.886 4.554 1.00 1.03 H new ATOM 679 N ALA A 46 5.457 16.972 2.379 1.00 0.01 N ATOM 680 CA ALA A 46 6.539 16.006 2.046 1.00 0.00 C ATOM 681 C ALA A 46 7.893 16.592 2.446 1.00 0.01 C ATOM 682 O ALA A 46 8.773 15.894 2.910 1.00 0.00 O ATOM 683 CB ALA A 46 6.528 15.726 0.542 1.00 0.10 C ATOM 0 H ALA A 46 4.933 17.328 1.580 1.00 0.01 H new ATOM 0 HA ALA A 46 6.373 15.076 2.591 1.00 0.00 H new ATOM 0 HB1 ALA A 46 7.320 15.019 0.298 1.00 0.10 H new ATOM 0 HB2 ALA A 46 5.564 15.304 0.258 1.00 0.10 H new ATOM 0 HB3 ALA A 46 6.692 16.656 -0.002 1.00 0.10 H new ATOM 689 N GLU A 47 8.067 17.873 2.268 1.00 0.01 N ATOM 690 CA GLU A 47 9.363 18.505 2.636 1.00 0.01 C ATOM 691 C GLU A 47 9.511 18.529 4.156 1.00 0.01 C ATOM 692 O GLU A 47 10.574 18.270 4.682 1.00 0.01 O ATOM 693 CB GLU A 47 9.420 19.932 2.089 1.00 0.01 C ATOM 694 CG GLU A 47 9.550 19.891 0.565 1.00 0.01 C ATOM 695 CD GLU A 47 9.668 21.317 0.025 1.00 0.01 C ATOM 696 OE1 GLU A 47 9.569 22.240 0.818 1.00 0.01 O ATOM 697 OE2 GLU A 47 9.854 21.463 -1.172 1.00 0.01 O ATOM 0 H GLU A 47 7.367 18.508 1.884 1.00 0.01 H new ATOM 0 HA GLU A 47 10.178 17.925 2.204 1.00 0.01 H new ATOM 0 HB2 GLU A 47 8.520 20.478 2.373 1.00 0.01 H new ATOM 0 HB3 GLU A 47 10.266 20.465 2.522 1.00 0.01 H new ATOM 0 HG2 GLU A 47 10.426 19.309 0.280 1.00 0.01 H new ATOM 0 HG3 GLU A 47 8.683 19.396 0.128 1.00 0.01 H new ATOM 704 N LEU A 48 8.465 18.818 4.879 1.00 0.01 N ATOM 705 CA LEU A 48 8.580 18.832 6.363 1.00 0.01 C ATOM 706 C LEU A 48 8.921 17.421 6.842 1.00 0.01 C ATOM 707 O LEU A 48 9.733 17.230 7.726 1.00 0.01 O ATOM 708 CB LEU A 48 7.250 19.272 6.980 1.00 0.09 C ATOM 709 CG LEU A 48 6.928 20.714 6.565 1.00 0.85 C ATOM 710 CD1 LEU A 48 5.512 21.065 7.034 1.00 1.17 C ATOM 711 CD2 LEU A 48 7.941 21.692 7.195 1.00 2.11 C ATOM 0 H LEU A 48 7.542 19.044 4.509 1.00 0.01 H new ATOM 0 HA LEU A 48 9.361 19.529 6.666 1.00 0.01 H new ATOM 0 HB2 LEU A 48 6.451 18.605 6.656 1.00 0.09 H new ATOM 0 HB3 LEU A 48 7.303 19.201 8.066 1.00 0.09 H new ATOM 0 HG LEU A 48 6.991 20.798 5.480 1.00 0.85 H new ATOM 0 HD11 LEU A 48 5.276 22.088 6.743 1.00 1.17 H new ATOM 0 HD12 LEU A 48 4.797 20.383 6.575 1.00 1.17 H new ATOM 0 HD13 LEU A 48 5.455 20.974 8.119 1.00 1.17 H new ATOM 0 HD21 LEU A 48 7.700 22.711 6.892 1.00 2.11 H new ATOM 0 HD22 LEU A 48 7.893 21.616 8.281 1.00 2.11 H new ATOM 0 HD23 LEU A 48 8.947 21.441 6.858 1.00 2.11 H new ATOM 723 N GLN A 49 8.298 16.431 6.262 1.00 0.01 N ATOM 724 CA GLN A 49 8.576 15.029 6.680 1.00 0.01 C ATOM 725 C GLN A 49 10.045 14.694 6.402 1.00 0.00 C ATOM 726 O GLN A 49 10.730 14.122 7.227 1.00 0.01 O ATOM 727 CB GLN A 49 7.664 14.077 5.897 1.00 0.15 C ATOM 728 CG GLN A 49 7.860 12.638 6.388 1.00 0.69 C ATOM 729 CD GLN A 49 7.391 12.525 7.840 1.00 1.39 C ATOM 730 OE1 GLN A 49 8.124 12.066 8.694 1.00 1.97 O ATOM 731 NE2 GLN A 49 6.190 12.926 8.159 1.00 1.73 N ATOM 0 H GLN A 49 7.609 16.533 5.517 1.00 0.01 H new ATOM 0 HA GLN A 49 8.382 14.917 7.747 1.00 0.01 H new ATOM 0 HB2 GLN A 49 6.623 14.374 6.022 1.00 0.15 H new ATOM 0 HB3 GLN A 49 7.888 14.140 4.832 1.00 0.15 H new ATOM 0 HG2 GLN A 49 7.298 11.948 5.759 1.00 0.69 H new ATOM 0 HG3 GLN A 49 8.910 12.356 6.311 1.00 0.69 H new ATOM 0 HE21 GLN A 49 5.574 13.311 7.443 1.00 1.73 H new ATOM 0 HE22 GLN A 49 5.868 12.854 9.124 1.00 1.73 H new ATOM 740 N ASP A 50 10.534 15.053 5.244 1.00 0.01 N ATOM 741 CA ASP A 50 11.957 14.763 4.910 1.00 0.01 C ATOM 742 C ASP A 50 12.864 15.615 5.799 1.00 0.00 C ATOM 743 O ASP A 50 13.823 15.131 6.366 1.00 0.01 O ATOM 744 CB ASP A 50 12.216 15.103 3.441 1.00 0.10 C ATOM 745 CG ASP A 50 13.638 14.683 3.063 1.00 0.11 C ATOM 746 OD1 ASP A 50 14.263 14.000 3.856 1.00 0.21 O ATOM 747 OD2 ASP A 50 14.077 15.054 1.987 1.00 0.20 O ATOM 0 H ASP A 50 10.008 15.535 4.515 1.00 0.01 H new ATOM 0 HA ASP A 50 12.166 13.706 5.078 1.00 0.01 H new ATOM 0 HB2 ASP A 50 11.493 14.591 2.805 1.00 0.10 H new ATOM 0 HB3 ASP A 50 12.085 16.172 3.276 1.00 0.10 H new ATOM 752 N MET A 51 12.568 16.877 5.935 1.00 0.01 N ATOM 753 CA MET A 51 13.418 17.741 6.800 1.00 0.01 C ATOM 754 C MET A 51 13.461 17.135 8.201 1.00 0.01 C ATOM 755 O MET A 51 14.496 17.079 8.834 1.00 0.01 O ATOM 756 CB MET A 51 12.815 19.146 6.865 1.00 0.16 C ATOM 757 CG MET A 51 12.962 19.837 5.506 1.00 0.21 C ATOM 758 SD MET A 51 11.812 21.231 5.410 1.00 1.57 S ATOM 759 CE MET A 51 12.305 21.817 3.771 1.00 2.31 C ATOM 0 H MET A 51 11.780 17.345 5.488 1.00 0.01 H new ATOM 0 HA MET A 51 14.427 17.805 6.392 1.00 0.01 H new ATOM 0 HB2 MET A 51 11.762 19.087 7.142 1.00 0.16 H new ATOM 0 HB3 MET A 51 13.315 19.731 7.637 1.00 0.16 H new ATOM 0 HG2 MET A 51 13.986 20.187 5.373 1.00 0.21 H new ATOM 0 HG3 MET A 51 12.760 19.129 4.702 1.00 0.21 H new ATOM 0 HE1 MET A 51 11.456 22.300 3.287 1.00 2.31 H new ATOM 0 HE2 MET A 51 13.121 22.533 3.871 1.00 2.31 H new ATOM 0 HE3 MET A 51 12.635 20.972 3.167 1.00 2.31 H new ATOM 769 N ILE A 52 12.343 16.672 8.690 1.00 0.01 N ATOM 770 CA ILE A 52 12.320 16.061 10.046 1.00 0.01 C ATOM 771 C ILE A 52 13.030 14.703 10.008 1.00 0.01 C ATOM 772 O ILE A 52 13.824 14.380 10.868 1.00 0.01 O ATOM 773 CB ILE A 52 10.864 15.881 10.499 1.00 0.11 C ATOM 774 CG1 ILE A 52 10.279 17.253 10.852 1.00 0.56 C ATOM 775 CG2 ILE A 52 10.810 14.969 11.732 1.00 0.44 C ATOM 776 CD1 ILE A 52 8.769 17.133 11.053 1.00 0.78 C ATOM 0 H ILE A 52 11.445 16.691 8.207 1.00 0.01 H new ATOM 0 HA ILE A 52 12.836 16.712 10.751 1.00 0.01 H new ATOM 0 HB ILE A 52 10.286 15.426 9.695 1.00 0.11 H new ATOM 0 HG12 ILE A 52 10.747 17.636 11.759 1.00 0.56 H new ATOM 0 HG13 ILE A 52 10.494 17.966 10.056 1.00 0.56 H new ATOM 0 HG21 ILE A 52 9.774 14.846 12.048 1.00 0.44 H new ATOM 0 HG22 ILE A 52 11.232 13.995 11.483 1.00 0.44 H new ATOM 0 HG23 ILE A 52 11.385 15.418 12.542 1.00 0.44 H new ATOM 0 HD11 ILE A 52 8.357 18.110 11.304 1.00 0.78 H new ATOM 0 HD12 ILE A 52 8.308 16.769 10.135 1.00 0.78 H new ATOM 0 HD13 ILE A 52 8.564 16.434 11.864 1.00 0.78 H new ATOM 788 N ASN A 53 12.725 13.899 9.028 1.00 0.01 N ATOM 789 CA ASN A 53 13.351 12.551 8.939 1.00 0.01 C ATOM 790 C ASN A 53 14.876 12.664 8.861 1.00 0.01 C ATOM 791 O ASN A 53 15.599 11.841 9.386 1.00 0.01 O ATOM 792 CB ASN A 53 12.832 11.830 7.694 1.00 0.11 C ATOM 793 CG ASN A 53 11.320 11.632 7.814 1.00 0.28 C ATOM 794 OD1 ASN A 53 10.710 11.002 6.974 1.00 0.76 O ATOM 795 ND2 ASN A 53 10.686 12.146 8.832 1.00 0.40 N ATOM 0 H ASN A 53 12.066 14.119 8.281 1.00 0.01 H new ATOM 0 HA ASN A 53 13.088 11.987 9.834 1.00 0.01 H new ATOM 0 HB2 ASN A 53 13.064 12.410 6.801 1.00 0.11 H new ATOM 0 HB3 ASN A 53 13.329 10.866 7.585 1.00 0.11 H new ATOM 0 HD21 ASN A 53 9.678 12.019 8.922 1.00 0.40 H new ATOM 0 HD22 ASN A 53 11.198 12.675 9.538 1.00 0.40 H new ATOM 802 N GLU A 54 15.364 13.670 8.187 1.00 0.01 N ATOM 803 CA GLU A 54 16.838 13.832 8.046 1.00 0.01 C ATOM 804 C GLU A 54 17.470 14.131 9.406 1.00 0.01 C ATOM 805 O GLU A 54 18.667 13.997 9.573 1.00 0.01 O ATOM 806 CB GLU A 54 17.133 14.987 7.086 1.00 0.30 C ATOM 807 CG GLU A 54 16.803 14.560 5.653 1.00 1.20 C ATOM 808 CD GLU A 54 17.831 13.533 5.175 1.00 1.73 C ATOM 809 OE1 GLU A 54 18.873 13.431 5.802 1.00 2.65 O ATOM 810 OE2 GLU A 54 17.559 12.866 4.191 1.00 1.70 O ATOM 0 H GLU A 54 14.804 14.388 7.727 1.00 0.01 H new ATOM 0 HA GLU A 54 17.260 12.907 7.654 1.00 0.01 H new ATOM 0 HB2 GLU A 54 16.543 15.861 7.361 1.00 0.30 H new ATOM 0 HB3 GLU A 54 18.182 15.275 7.158 1.00 0.30 H new ATOM 0 HG2 GLU A 54 15.801 14.133 5.611 1.00 1.20 H new ATOM 0 HG3 GLU A 54 16.807 15.428 4.994 1.00 1.20 H new ATOM 817 N VAL A 55 16.694 14.563 10.373 1.00 0.01 N ATOM 818 CA VAL A 55 17.261 14.908 11.719 1.00 0.01 C ATOM 819 C VAL A 55 16.580 14.093 12.820 1.00 0.01 C ATOM 820 O VAL A 55 17.024 14.094 13.951 1.00 0.01 O ATOM 821 CB VAL A 55 17.035 16.397 11.981 1.00 1.54 C ATOM 822 CG1 VAL A 55 17.760 17.218 10.910 1.00 1.47 C ATOM 823 CG2 VAL A 55 15.536 16.700 11.926 1.00 2.04 C ATOM 0 H VAL A 55 15.686 14.692 10.288 1.00 0.01 H new ATOM 0 HA VAL A 55 18.326 14.676 11.725 1.00 0.01 H new ATOM 0 HB VAL A 55 17.424 16.658 12.965 1.00 1.54 H new ATOM 0 HG11 VAL A 55 17.600 18.280 11.095 1.00 1.47 H new ATOM 0 HG12 VAL A 55 18.827 17.000 10.945 1.00 1.47 H new ATOM 0 HG13 VAL A 55 17.369 16.958 9.926 1.00 1.47 H new ATOM 0 HG21 VAL A 55 15.372 17.761 12.113 1.00 2.04 H new ATOM 0 HG22 VAL A 55 15.148 16.441 10.941 1.00 2.04 H new ATOM 0 HG23 VAL A 55 15.018 16.114 12.685 1.00 2.04 H new ATOM 833 N ASP A 56 15.521 13.386 12.523 1.00 0.01 N ATOM 834 CA ASP A 56 14.861 12.578 13.593 1.00 0.01 C ATOM 835 C ASP A 56 15.645 11.278 13.756 1.00 0.01 C ATOM 836 O ASP A 56 15.441 10.321 13.035 1.00 0.01 O ATOM 837 CB ASP A 56 13.412 12.275 13.203 1.00 0.01 C ATOM 838 CG ASP A 56 12.658 11.734 14.419 1.00 0.01 C ATOM 839 OD1 ASP A 56 13.054 12.054 15.528 1.00 0.00 O ATOM 840 OD2 ASP A 56 11.698 11.008 14.222 1.00 0.01 O ATOM 0 H ASP A 56 15.089 13.332 11.601 1.00 0.01 H new ATOM 0 HA ASP A 56 14.852 13.131 14.532 1.00 0.01 H new ATOM 0 HB2 ASP A 56 12.927 13.179 12.834 1.00 0.01 H new ATOM 0 HB3 ASP A 56 13.387 11.546 12.393 1.00 0.01 H new ATOM 845 N ALA A 57 16.565 11.250 14.679 1.00 0.01 N ATOM 846 CA ALA A 57 17.399 10.031 14.874 1.00 0.01 C ATOM 847 C ALA A 57 16.689 8.996 15.751 1.00 0.01 C ATOM 848 O ALA A 57 17.069 7.842 15.761 1.00 0.01 O ATOM 849 CB ALA A 57 18.718 10.430 15.540 1.00 0.51 C ATOM 0 H ALA A 57 16.776 12.023 15.310 1.00 0.01 H new ATOM 0 HA ALA A 57 17.579 9.582 13.897 1.00 0.01 H new ATOM 0 HB1 ALA A 57 19.335 9.543 15.686 1.00 0.51 H new ATOM 0 HB2 ALA A 57 19.247 11.139 14.903 1.00 0.51 H new ATOM 0 HB3 ALA A 57 18.513 10.893 16.505 1.00 0.51 H new ATOM 855 N ASP A 58 15.667 9.359 16.488 1.00 0.01 N ATOM 856 CA ASP A 58 14.977 8.337 17.337 1.00 0.01 C ATOM 857 C ASP A 58 13.909 7.630 16.495 1.00 0.01 C ATOM 858 O ASP A 58 13.422 6.573 16.845 1.00 0.01 O ATOM 859 CB ASP A 58 14.315 9.026 18.533 1.00 0.01 C ATOM 860 CG ASP A 58 13.226 9.982 18.040 1.00 0.01 C ATOM 861 OD1 ASP A 58 13.053 10.081 16.837 1.00 0.01 O ATOM 862 OD2 ASP A 58 12.586 10.599 18.875 1.00 0.01 O ATOM 0 H ASP A 58 15.285 10.303 16.539 1.00 0.01 H new ATOM 0 HA ASP A 58 15.702 7.609 17.700 1.00 0.01 H new ATOM 0 HB2 ASP A 58 13.883 8.281 19.201 1.00 0.01 H new ATOM 0 HB3 ASP A 58 15.061 9.575 19.108 1.00 0.01 H new ATOM 867 N GLY A 59 13.552 8.209 15.380 1.00 0.01 N ATOM 868 CA GLY A 59 12.527 7.583 14.496 1.00 0.01 C ATOM 869 C GLY A 59 11.119 7.842 15.043 1.00 0.01 C ATOM 870 O GLY A 59 10.171 7.190 14.653 1.00 0.01 O ATOM 0 H GLY A 59 13.929 9.094 15.042 1.00 0.01 H new ATOM 0 HA2 GLY A 59 12.612 7.987 13.487 1.00 0.01 H new ATOM 0 HA3 GLY A 59 12.705 6.510 14.426 1.00 0.01 H new ATOM 874 N ASN A 60 10.962 8.774 15.944 1.00 0.01 N ATOM 875 CA ASN A 60 9.600 9.034 16.496 1.00 0.00 C ATOM 876 C ASN A 60 8.737 9.735 15.439 1.00 0.01 C ATOM 877 O ASN A 60 7.537 9.546 15.397 1.00 0.00 O ATOM 878 CB ASN A 60 9.706 9.886 17.770 1.00 1.22 C ATOM 879 CG ASN A 60 9.960 11.353 17.419 1.00 1.26 C ATOM 880 OD1 ASN A 60 10.540 11.656 16.395 1.00 1.47 O ATOM 881 ND2 ASN A 60 9.556 12.283 18.238 1.00 1.66 N ATOM 0 H ASN A 60 11.708 9.361 16.319 1.00 0.01 H new ATOM 0 HA ASN A 60 9.126 8.087 16.756 1.00 0.00 H new ATOM 0 HB2 ASN A 60 8.787 9.799 18.349 1.00 1.22 H new ATOM 0 HB3 ASN A 60 10.515 9.512 18.398 1.00 1.22 H new ATOM 0 HD21 ASN A 60 9.727 13.265 18.019 1.00 1.66 H new ATOM 0 HD22 ASN A 60 9.069 12.029 19.098 1.00 1.66 H new ATOM 888 N GLY A 61 9.328 10.529 14.578 1.00 0.00 N ATOM 889 CA GLY A 61 8.532 11.227 13.513 1.00 0.01 C ATOM 890 C GLY A 61 8.419 12.722 13.827 1.00 0.01 C ATOM 891 O GLY A 61 7.729 13.453 13.144 1.00 0.01 O ATOM 0 H GLY A 61 10.329 10.725 14.565 1.00 0.00 H new ATOM 0 HA2 GLY A 61 9.009 11.087 12.543 1.00 0.01 H new ATOM 0 HA3 GLY A 61 7.537 10.786 13.446 1.00 0.01 H new ATOM 895 N THR A 62 9.093 13.189 14.845 1.00 0.01 N ATOM 896 CA THR A 62 9.023 14.645 15.187 1.00 0.01 C ATOM 897 C THR A 62 10.379 15.100 15.721 1.00 0.01 C ATOM 898 O THR A 62 11.289 14.312 15.881 1.00 0.01 O ATOM 899 CB THR A 62 7.952 14.881 16.257 1.00 1.01 C ATOM 900 OG1 THR A 62 8.287 14.155 17.430 1.00 2.13 O ATOM 901 CG2 THR A 62 6.590 14.417 15.740 1.00 1.38 C ATOM 0 H THR A 62 9.688 12.628 15.455 1.00 0.01 H new ATOM 0 HA THR A 62 8.766 15.213 14.293 1.00 0.01 H new ATOM 0 HB THR A 62 7.903 15.945 16.488 1.00 1.01 H new ATOM 0 HG1 THR A 62 7.603 14.306 18.115 1.00 2.13 H new ATOM 0 HG21 THR A 62 5.833 14.587 16.505 1.00 1.38 H new ATOM 0 HG22 THR A 62 6.331 14.978 14.842 1.00 1.38 H new ATOM 0 HG23 THR A 62 6.634 13.354 15.503 1.00 1.38 H new ATOM 909 N ILE A 63 10.520 16.374 15.990 1.00 0.01 N ATOM 910 CA ILE A 63 11.822 16.908 16.510 1.00 0.01 C ATOM 911 C ILE A 63 11.627 17.385 17.954 1.00 0.01 C ATOM 912 O ILE A 63 10.549 17.781 18.356 1.00 0.01 O ATOM 913 CB ILE A 63 12.291 18.071 15.612 1.00 0.01 C ATOM 914 CG1 ILE A 63 12.385 17.590 14.162 1.00 0.01 C ATOM 915 CG2 ILE A 63 13.667 18.576 16.053 1.00 0.01 C ATOM 916 CD1 ILE A 63 12.532 18.801 13.235 1.00 0.01 C ATOM 0 H ILE A 63 9.787 17.073 15.872 1.00 0.01 H new ATOM 0 HA ILE A 63 12.583 16.127 16.496 1.00 0.01 H new ATOM 0 HB ILE A 63 11.569 18.883 15.697 1.00 0.01 H new ATOM 0 HG12 ILE A 63 13.237 16.921 14.043 1.00 0.01 H new ATOM 0 HG13 ILE A 63 11.494 17.021 13.897 1.00 0.01 H new ATOM 0 HG21 ILE A 63 13.978 19.396 15.406 1.00 0.01 H new ATOM 0 HG22 ILE A 63 13.613 18.927 17.083 1.00 0.01 H new ATOM 0 HG23 ILE A 63 14.392 17.765 15.984 1.00 0.01 H new ATOM 0 HD11 ILE A 63 12.599 18.462 12.201 1.00 0.01 H new ATOM 0 HD12 ILE A 63 11.665 19.453 13.347 1.00 0.01 H new ATOM 0 HD13 ILE A 63 13.436 19.351 13.496 1.00 0.01 H new ATOM 928 N ASP A 64 12.678 17.332 18.735 1.00 0.01 N ATOM 929 CA ASP A 64 12.606 17.767 20.167 1.00 0.01 C ATOM 930 C ASP A 64 13.678 18.834 20.411 1.00 0.01 C ATOM 931 O ASP A 64 14.038 19.574 19.520 1.00 0.01 O ATOM 932 CB ASP A 64 12.835 16.559 21.080 1.00 0.58 C ATOM 933 CG ASP A 64 14.155 15.883 20.708 1.00 0.67 C ATOM 934 OD1 ASP A 64 15.091 16.596 20.385 1.00 0.76 O ATOM 935 OD2 ASP A 64 14.208 14.665 20.753 1.00 1.28 O ATOM 0 H ASP A 64 13.596 17.001 18.438 1.00 0.01 H new ATOM 0 HA ASP A 64 11.624 18.186 20.386 1.00 0.01 H new ATOM 0 HB2 ASP A 64 12.858 16.877 22.122 1.00 0.58 H new ATOM 0 HB3 ASP A 64 12.011 15.852 20.980 1.00 0.58 H new ATOM 940 N PHE A 65 14.192 18.920 21.605 1.00 0.01 N ATOM 941 CA PHE A 65 15.238 19.940 21.890 1.00 0.01 C ATOM 942 C PHE A 65 16.586 19.502 21.271 1.00 0.01 C ATOM 943 O PHE A 65 17.112 20.185 20.415 1.00 0.01 O ATOM 944 CB PHE A 65 15.342 20.145 23.419 1.00 0.23 C ATOM 945 CG PHE A 65 16.722 20.636 23.809 1.00 0.32 C ATOM 946 CD1 PHE A 65 17.350 21.631 23.052 1.00 0.69 C ATOM 947 CD2 PHE A 65 17.369 20.094 24.927 1.00 0.74 C ATOM 948 CE1 PHE A 65 18.625 22.086 23.411 1.00 0.82 C ATOM 949 CE2 PHE A 65 18.644 20.549 25.287 1.00 0.64 C ATOM 950 CZ PHE A 65 19.271 21.544 24.529 1.00 0.68 C ATOM 0 H PHE A 65 13.934 18.329 22.395 1.00 0.01 H new ATOM 0 HA PHE A 65 14.969 20.894 21.437 1.00 0.01 H new ATOM 0 HB2 PHE A 65 14.591 20.864 23.745 1.00 0.23 H new ATOM 0 HB3 PHE A 65 15.128 19.207 23.931 1.00 0.23 H new ATOM 0 HD1 PHE A 65 16.851 22.049 22.190 1.00 0.69 H new ATOM 0 HD2 PHE A 65 16.885 19.325 25.511 1.00 0.74 H new ATOM 0 HE1 PHE A 65 19.109 22.854 22.826 1.00 0.82 H new ATOM 0 HE2 PHE A 65 19.143 20.132 26.149 1.00 0.64 H new ATOM 0 HZ PHE A 65 20.254 21.894 24.806 1.00 0.68 H new ATOM 960 N PRO A 66 17.155 18.388 21.687 1.00 0.01 N ATOM 961 CA PRO A 66 18.465 17.908 21.136 1.00 0.01 C ATOM 962 C PRO A 66 18.427 17.693 19.613 1.00 0.01 C ATOM 963 O PRO A 66 19.387 17.955 18.912 1.00 0.01 O ATOM 964 CB PRO A 66 18.718 16.579 21.879 1.00 0.58 C ATOM 965 CG PRO A 66 17.378 16.165 22.397 1.00 0.74 C ATOM 966 CD PRO A 66 16.643 17.462 22.713 1.00 0.56 C ATOM 0 HA PRO A 66 19.256 18.642 21.288 1.00 0.01 H new ATOM 0 HB2 PRO A 66 19.133 15.825 21.210 1.00 0.58 H new ATOM 0 HB3 PRO A 66 19.432 16.711 22.692 1.00 0.58 H new ATOM 0 HG2 PRO A 66 16.836 15.577 21.656 1.00 0.74 H new ATOM 0 HG3 PRO A 66 17.477 15.543 23.287 1.00 0.74 H new ATOM 0 HD2 PRO A 66 15.562 17.341 22.645 1.00 0.56 H new ATOM 0 HD3 PRO A 66 16.861 17.815 23.721 1.00 0.56 H new ATOM 974 N GLU A 67 17.328 17.210 19.100 1.00 0.01 N ATOM 975 CA GLU A 67 17.233 16.969 17.633 1.00 0.01 C ATOM 976 C GLU A 67 17.210 18.306 16.889 1.00 0.02 C ATOM 977 O GLU A 67 17.889 18.487 15.897 1.00 0.01 O ATOM 978 CB GLU A 67 15.969 16.170 17.331 1.00 0.01 C ATOM 979 CG GLU A 67 16.079 14.791 17.985 1.00 0.01 C ATOM 980 CD GLU A 67 14.935 13.903 17.499 1.00 0.01 C ATOM 981 OE1 GLU A 67 14.136 14.377 16.710 1.00 0.01 O ATOM 982 OE2 GLU A 67 14.873 12.762 17.928 1.00 0.01 O ATOM 0 H GLU A 67 16.492 16.972 19.634 1.00 0.01 H new ATOM 0 HA GLU A 67 18.100 16.400 17.299 1.00 0.01 H new ATOM 0 HB2 GLU A 67 15.092 16.696 17.709 1.00 0.01 H new ATOM 0 HB3 GLU A 67 15.839 16.066 16.254 1.00 0.01 H new ATOM 0 HG2 GLU A 67 17.038 14.335 17.738 1.00 0.01 H new ATOM 0 HG3 GLU A 67 16.043 14.888 19.070 1.00 0.01 H new ATOM 989 N PHE A 68 16.444 19.252 17.368 1.00 0.01 N ATOM 990 CA PHE A 68 16.406 20.572 16.682 1.00 0.01 C ATOM 991 C PHE A 68 17.805 21.197 16.824 1.00 0.02 C ATOM 992 O PHE A 68 18.318 21.843 15.934 1.00 0.01 O ATOM 993 CB PHE A 68 15.344 21.487 17.335 1.00 0.01 C ATOM 994 CG PHE A 68 14.794 22.531 16.362 1.00 0.01 C ATOM 995 CD1 PHE A 68 15.483 22.924 15.196 1.00 0.01 C ATOM 996 CD2 PHE A 68 13.537 23.093 16.633 1.00 0.01 C ATOM 997 CE1 PHE A 68 14.912 23.863 14.325 1.00 0.01 C ATOM 998 CE2 PHE A 68 12.976 24.033 15.762 1.00 0.01 C ATOM 999 CZ PHE A 68 13.662 24.416 14.609 1.00 0.01 C ATOM 0 H PHE A 68 15.851 19.167 18.194 1.00 0.01 H new ATOM 0 HA PHE A 68 16.139 20.453 15.632 1.00 0.01 H new ATOM 0 HB2 PHE A 68 14.523 20.876 17.710 1.00 0.01 H new ATOM 0 HB3 PHE A 68 15.783 21.992 18.195 1.00 0.01 H new ATOM 0 HD1 PHE A 68 16.452 22.501 14.974 1.00 0.01 H new ATOM 0 HD2 PHE A 68 12.998 22.797 17.521 1.00 0.01 H new ATOM 0 HE1 PHE A 68 15.441 24.159 13.431 1.00 0.01 H new ATOM 0 HE2 PHE A 68 12.010 24.463 15.982 1.00 0.01 H new ATOM 0 HZ PHE A 68 13.226 25.140 13.936 1.00 0.01 H new ATOM 1009 N LEU A 69 18.445 20.972 17.942 1.00 0.01 N ATOM 1010 CA LEU A 69 19.813 21.517 18.151 1.00 0.01 C ATOM 1011 C LEU A 69 20.703 21.055 17.002 1.00 0.01 C ATOM 1012 O LEU A 69 21.311 21.849 16.311 1.00 0.02 O ATOM 1013 CB LEU A 69 20.365 20.991 19.481 1.00 0.23 C ATOM 1014 CG LEU A 69 21.663 21.727 19.853 1.00 1.08 C ATOM 1015 CD1 LEU A 69 22.005 21.420 21.315 1.00 1.44 C ATOM 1016 CD2 LEU A 69 22.828 21.284 18.937 1.00 1.45 C ATOM 0 H LEU A 69 18.074 20.430 18.722 1.00 0.01 H new ATOM 0 HA LEU A 69 19.787 22.606 18.179 1.00 0.01 H new ATOM 0 HB2 LEU A 69 19.624 21.127 20.269 1.00 0.23 H new ATOM 0 HB3 LEU A 69 20.556 19.921 19.405 1.00 0.23 H new ATOM 0 HG LEU A 69 21.516 22.799 19.720 1.00 1.08 H new ATOM 0 HD11 LEU A 69 22.924 21.937 21.590 1.00 1.44 H new ATOM 0 HD12 LEU A 69 21.192 21.758 21.958 1.00 1.44 H new ATOM 0 HD13 LEU A 69 22.142 20.346 21.439 1.00 1.44 H new ATOM 0 HD21 LEU A 69 23.736 21.818 19.219 1.00 1.45 H new ATOM 0 HD22 LEU A 69 22.989 20.212 19.046 1.00 1.45 H new ATOM 0 HD23 LEU A 69 22.581 21.510 17.900 1.00 1.45 H new ATOM 1028 N THR A 70 20.791 19.770 16.799 1.00 0.01 N ATOM 1029 CA THR A 70 21.650 19.247 15.702 1.00 0.01 C ATOM 1030 C THR A 70 21.246 19.897 14.376 1.00 0.01 C ATOM 1031 O THR A 70 22.064 20.415 13.638 1.00 0.01 O ATOM 1032 CB THR A 70 21.461 17.732 15.595 1.00 0.24 C ATOM 1033 OG1 THR A 70 21.751 17.131 16.850 1.00 1.15 O ATOM 1034 CG2 THR A 70 22.404 17.173 14.529 1.00 1.30 C ATOM 0 H THR A 70 20.305 19.060 17.346 1.00 0.01 H new ATOM 0 HA THR A 70 22.693 19.478 15.917 1.00 0.01 H new ATOM 0 HB THR A 70 20.431 17.512 15.316 1.00 0.24 H new ATOM 0 HG1 THR A 70 21.629 16.161 16.784 1.00 1.15 H new ATOM 0 HG21 THR A 70 22.269 16.094 14.453 1.00 1.30 H new ATOM 0 HG22 THR A 70 22.181 17.635 13.567 1.00 1.30 H new ATOM 0 HG23 THR A 70 23.436 17.391 14.805 1.00 1.30 H new ATOM 1042 N MET A 71 19.977 19.861 14.077 1.00 0.02 N ATOM 1043 CA MET A 71 19.476 20.453 12.808 1.00 0.01 C ATOM 1044 C MET A 71 19.908 21.916 12.700 1.00 0.02 C ATOM 1045 O MET A 71 20.450 22.340 11.701 1.00 0.01 O ATOM 1046 CB MET A 71 17.946 20.364 12.779 1.00 0.40 C ATOM 1047 CG MET A 71 17.418 20.813 11.409 1.00 0.93 C ATOM 1048 SD MET A 71 17.346 22.621 11.356 1.00 1.53 S ATOM 1049 CE MET A 71 15.894 22.765 10.284 1.00 2.16 C ATOM 0 H MET A 71 19.258 19.441 14.666 1.00 0.02 H new ATOM 0 HA MET A 71 19.894 19.901 11.966 1.00 0.01 H new ATOM 0 HB2 MET A 71 17.629 19.341 12.982 1.00 0.40 H new ATOM 0 HB3 MET A 71 17.522 20.991 13.564 1.00 0.40 H new ATOM 0 HG2 MET A 71 18.067 20.440 10.617 1.00 0.93 H new ATOM 0 HG3 MET A 71 16.428 20.393 11.233 1.00 0.93 H new ATOM 0 HE1 MET A 71 15.731 23.813 10.030 1.00 2.16 H new ATOM 0 HE2 MET A 71 16.057 22.192 9.371 1.00 2.16 H new ATOM 0 HE3 MET A 71 15.018 22.377 10.804 1.00 2.16 H new ATOM 1059 N MET A 72 19.662 22.695 13.717 1.00 0.01 N ATOM 1060 CA MET A 72 20.046 24.134 13.664 1.00 0.01 C ATOM 1061 C MET A 72 21.562 24.276 13.499 1.00 0.01 C ATOM 1062 O MET A 72 22.037 25.144 12.795 1.00 0.02 O ATOM 1063 CB MET A 72 19.585 24.844 14.944 1.00 1.77 C ATOM 1064 CG MET A 72 18.085 25.164 14.858 1.00 2.42 C ATOM 1065 SD MET A 72 17.381 25.185 16.527 1.00 2.67 S ATOM 1066 CE MET A 72 16.139 26.472 16.249 1.00 2.87 C ATOM 0 H MET A 72 19.212 22.397 14.583 1.00 0.01 H new ATOM 0 HA MET A 72 19.559 24.596 12.805 1.00 0.01 H new ATOM 0 HB2 MET A 72 19.781 24.212 15.810 1.00 1.77 H new ATOM 0 HB3 MET A 72 20.154 25.763 15.084 1.00 1.77 H new ATOM 0 HG2 MET A 72 17.934 26.130 14.375 1.00 2.42 H new ATOM 0 HG3 MET A 72 17.577 24.419 14.246 1.00 2.42 H new ATOM 0 HE1 MET A 72 15.314 26.339 16.949 1.00 2.87 H new ATOM 0 HE2 MET A 72 16.590 27.452 16.402 1.00 2.87 H new ATOM 0 HE3 MET A 72 15.764 26.401 15.228 1.00 2.87 H new ATOM 1076 N ALA A 73 22.326 23.430 14.134 1.00 0.02 N ATOM 1077 CA ALA A 73 23.805 23.518 14.001 1.00 0.02 C ATOM 1078 C ALA A 73 24.191 23.272 12.542 1.00 0.00 C ATOM 1079 O ALA A 73 25.148 23.824 12.036 1.00 0.02 O ATOM 1080 CB ALA A 73 24.463 22.461 14.891 1.00 0.74 C ATOM 0 H ALA A 73 21.988 22.682 14.739 1.00 0.02 H new ATOM 0 HA ALA A 73 24.144 24.507 14.309 1.00 0.02 H new ATOM 0 HB1 ALA A 73 25.547 22.526 14.793 1.00 0.74 H new ATOM 0 HB2 ALA A 73 24.182 22.634 15.930 1.00 0.74 H new ATOM 0 HB3 ALA A 73 24.130 21.469 14.585 1.00 0.74 H new ATOM 1086 N ARG A 74 23.452 22.433 11.868 1.00 0.01 N ATOM 1087 CA ARG A 74 23.764 22.126 10.443 1.00 0.01 C ATOM 1088 C ARG A 74 23.500 23.352 9.557 1.00 0.01 C ATOM 1089 O ARG A 74 24.004 23.447 8.456 1.00 2.08 O ATOM 1090 CB ARG A 74 22.882 20.968 9.970 1.00 1.30 C ATOM 1091 CG ARG A 74 23.318 19.676 10.664 1.00 1.69 C ATOM 1092 CD ARG A 74 22.362 18.544 10.284 1.00 2.44 C ATOM 1093 NE ARG A 74 22.542 18.206 8.844 1.00 2.54 N ATOM 1094 CZ ARG A 74 22.049 17.096 8.368 1.00 3.00 C ATOM 1095 NH1 ARG A 74 21.392 16.285 9.151 1.00 3.29 N ATOM 1096 NH2 ARG A 74 22.213 16.798 7.108 1.00 3.53 N ATOM 0 H ARG A 74 22.640 21.944 12.246 1.00 0.01 H new ATOM 0 HA ARG A 74 24.817 21.854 10.366 1.00 0.01 H new ATOM 0 HB2 ARG A 74 21.836 21.179 10.194 1.00 1.30 H new ATOM 0 HB3 ARG A 74 22.960 20.856 8.889 1.00 1.30 H new ATOM 0 HG2 ARG A 74 24.336 19.420 10.372 1.00 1.69 H new ATOM 0 HG3 ARG A 74 23.322 19.815 11.745 1.00 1.69 H new ATOM 0 HD2 ARG A 74 22.556 17.667 10.902 1.00 2.44 H new ATOM 0 HD3 ARG A 74 21.331 18.845 10.472 1.00 2.44 H new ATOM 0 HE ARG A 74 23.051 18.843 8.230 1.00 2.54 H new ATOM 0 HH11 ARG A 74 21.264 16.519 10.136 1.00 3.29 H new ATOM 0 HH12 ARG A 74 21.007 15.417 8.779 1.00 3.29 H new ATOM 0 HH21 ARG A 74 22.726 17.433 6.496 1.00 3.53 H new ATOM 0 HH22 ARG A 74 21.828 15.930 6.735 1.00 3.53 H new ATOM 1110 N LYS A 75 22.698 24.278 10.012 1.00 0.30 N ATOM 1111 CA LYS A 75 22.389 25.478 9.175 1.00 0.62 C ATOM 1112 C LYS A 75 23.479 26.544 9.347 1.00 0.97 C ATOM 1113 O LYS A 75 23.366 27.429 10.171 1.00 1.54 O ATOM 1114 CB LYS A 75 21.023 26.061 9.606 1.00 1.17 C ATOM 1115 CG LYS A 75 19.878 25.410 8.812 1.00 1.03 C ATOM 1116 CD LYS A 75 19.722 23.948 9.230 1.00 0.96 C ATOM 1117 CE LYS A 75 18.624 23.292 8.391 1.00 1.76 C ATOM 1118 NZ LYS A 75 17.404 24.146 8.413 1.00 2.51 N ATOM 0 H LYS A 75 22.244 24.257 10.925 1.00 0.30 H new ATOM 0 HA LYS A 75 22.352 25.181 8.127 1.00 0.62 H new ATOM 0 HB2 LYS A 75 20.872 25.896 10.673 1.00 1.17 H new ATOM 0 HB3 LYS A 75 21.016 27.139 9.446 1.00 1.17 H new ATOM 0 HG2 LYS A 75 18.948 25.950 8.990 1.00 1.03 H new ATOM 0 HG3 LYS A 75 20.083 25.472 7.743 1.00 1.03 H new ATOM 0 HD2 LYS A 75 20.664 23.417 9.094 1.00 0.96 H new ATOM 0 HD3 LYS A 75 19.471 23.886 10.289 1.00 0.96 H new ATOM 0 HE2 LYS A 75 18.967 23.157 7.365 1.00 1.76 H new ATOM 0 HE3 LYS A 75 18.394 22.301 8.784 1.00 1.76 H new ATOM 0 HZ1 LYS A 75 16.576 23.575 8.149 1.00 2.51 H new ATOM 0 HZ2 LYS A 75 17.268 24.532 9.369 1.00 2.51 H new ATOM 0 HZ3 LYS A 75 17.515 24.928 7.737 1.00 2.51 H new ATOM 1132 N MET A 76 24.530 26.466 8.573 1.00 1.09 N ATOM 1133 CA MET A 76 25.624 27.476 8.691 1.00 1.43 C ATOM 1134 C MET A 76 25.968 27.692 10.168 1.00 2.02 C ATOM 1135 CB MET A 76 25.161 28.800 8.079 1.00 2.79 C ATOM 1136 CG MET A 76 24.869 28.601 6.590 1.00 3.62 C ATOM 1137 SD MET A 76 24.476 30.198 5.832 1.00 4.84 S ATOM 1138 CE MET A 76 22.988 30.551 6.801 1.00 5.56 C ATOM 0 H MET A 76 24.678 25.747 7.865 1.00 1.09 H new ATOM 0 HA MET A 76 26.507 27.117 8.162 1.00 1.43 H new ATOM 0 HB2 MET A 76 24.267 29.156 8.591 1.00 2.79 H new ATOM 0 HB3 MET A 76 25.929 29.562 8.211 1.00 2.79 H new ATOM 0 HG2 MET A 76 25.732 28.155 6.096 1.00 3.62 H new ATOM 0 HG3 MET A 76 24.035 27.911 6.461 1.00 3.62 H new ATOM 0 HE1 MET A 76 22.324 31.197 6.226 1.00 5.56 H new ATOM 0 HE2 MET A 76 22.475 29.618 7.033 1.00 5.56 H new ATOM 0 HE3 MET A 76 23.268 31.052 7.728 1.00 5.56 H new TER 1148 MET A 76 HETATM 1149 CA CA A1000 5.263 20.985 20.389 1.00 1.00 CA HETATM 1150 CA CA A1001 12.284 12.944 17.831 1.00 1.00 CA