USER MOD reduce.3.24.130724 H: found=0, std=0, add=477, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 474 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 Single : A 25 GLN : amide:sc= 0 K(o=0,f=-0.84) USER MOD Single : A 35 THR OG1 : rot -105:sc= 1.27 USER MOD Single : A 37 HIS : no HD1:sc= -0.224 X(o=-0.22,f=-0.15) USER MOD Single : A 40 GLN : amide:sc= 0 K(o=0,f=-0.79) USER MOD Single : A 41 TYR OH : rot 16:sc= -0.669 USER MOD Single : A 44 THR OG1 : rot -169:sc= 0.029 USER MOD Single : A 48 HIS : no HD1:sc= -2.72 K(o=-2.7,f=-3.8!) USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 61 HIS : no HD1:sc= -2.62 K(o=-2.6,f=-4.7) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 GLN : amide:sc= -0.263 X(o=-0.26,f=-0.0024) USER MOD Single : A 70 SER OG : rot 180:sc= 0 USER MOD Single : A 72 THR OG1 : rot 180:sc= 0 USER MOD Single : A 74 HIS : no HD1:sc= -0.679 K(o=-0.68,f=-1.5) USER MOD Single : A 76 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 83 GLN : amide:sc= -0.225 K(o=-0.22,f=-1) USER MOD ----------------------------------------------------------------- ATOM 69 N GLN A 25 5.723 5.100 -15.152 1.00 23.32 N ATOM 70 CA GLN A 25 6.788 5.573 -16.029 1.00 34.11 C ATOM 71 C GLN A 25 6.557 7.026 -16.430 1.00 12.22 C ATOM 72 O GLN A 25 7.506 7.792 -16.598 1.00 51.05 O ATOM 73 CB GLN A 25 6.876 4.695 -17.278 1.00 60.32 C ATOM 74 CG GLN A 25 5.697 4.861 -18.223 1.00 61.14 C ATOM 75 CD GLN A 25 5.549 3.696 -19.182 1.00 50.02 C ATOM 76 OE1 GLN A 25 6.466 2.891 -19.345 1.00 62.23 O ATOM 77 NE2 GLN A 25 4.390 3.600 -19.823 1.00 11.01 N ATOM 0 HA GLN A 25 7.729 5.511 -15.483 1.00 34.11 H new ATOM 0 HB2 GLN A 25 7.796 4.930 -17.813 1.00 60.32 H new ATOM 0 HB3 GLN A 25 6.943 3.650 -16.974 1.00 60.32 H new ATOM 0 HG2 GLN A 25 4.782 4.966 -17.641 1.00 61.14 H new ATOM 0 HG3 GLN A 25 5.820 5.782 -18.793 1.00 61.14 H new ATOM 0 HE21 GLN A 25 3.657 4.290 -19.657 1.00 11.01 H new ATOM 0 HE22 GLN A 25 4.233 2.837 -20.481 1.00 11.01 H new ATOM 86 N ASP A 26 5.291 7.399 -16.581 1.00 72.11 N ATOM 87 CA ASP A 26 4.935 8.761 -16.962 1.00 30.02 C ATOM 88 C ASP A 26 4.760 9.642 -15.729 1.00 31.35 C ATOM 89 O ASP A 26 3.701 10.237 -15.523 1.00 4.21 O ATOM 90 CB ASP A 26 3.650 8.762 -17.791 1.00 40.33 C ATOM 91 CG ASP A 26 2.558 7.914 -17.169 1.00 44.02 C ATOM 92 OD1 ASP A 26 2.496 6.706 -17.479 1.00 24.41 O ATOM 93 OD2 ASP A 26 1.767 8.458 -16.372 1.00 15.32 O ATOM 0 H ASP A 26 4.494 6.777 -16.445 1.00 72.11 H new ATOM 0 HA ASP A 26 5.747 9.167 -17.565 1.00 30.02 H new ATOM 0 HB2 ASP A 26 3.293 9.786 -17.900 1.00 40.33 H new ATOM 0 HB3 ASP A 26 3.867 8.391 -18.793 1.00 40.33 H new ATOM 98 N LEU A 27 5.804 9.719 -14.910 1.00 54.13 N ATOM 99 CA LEU A 27 5.765 10.526 -13.696 1.00 4.52 C ATOM 100 C LEU A 27 6.810 11.637 -13.747 1.00 30.20 C ATOM 101 O LEU A 27 8.009 11.371 -13.828 1.00 4.01 O ATOM 102 CB LEU A 27 6.000 9.646 -12.467 1.00 51.11 C ATOM 103 CG LEU A 27 6.257 10.383 -11.152 1.00 42.44 C ATOM 104 CD1 LEU A 27 5.104 10.168 -10.185 1.00 55.42 C ATOM 105 CD2 LEU A 27 7.569 9.925 -10.532 1.00 33.25 C ATOM 0 H LEU A 27 6.687 9.233 -15.065 1.00 54.13 H new ATOM 0 HA LEU A 27 4.778 10.983 -13.625 1.00 4.52 H new ATOM 0 HB2 LEU A 27 5.131 9.002 -12.335 1.00 51.11 H new ATOM 0 HB3 LEU A 27 6.851 8.996 -12.668 1.00 51.11 H new ATOM 0 HG LEU A 27 6.331 11.450 -11.364 1.00 42.44 H new ATOM 0 HD11 LEU A 27 5.305 10.700 -9.255 1.00 55.42 H new ATOM 0 HD12 LEU A 27 4.183 10.546 -10.628 1.00 55.42 H new ATOM 0 HD13 LEU A 27 4.997 9.103 -9.978 1.00 55.42 H new ATOM 0 HD21 LEU A 27 7.736 10.460 -9.597 1.00 33.25 H new ATOM 0 HD22 LEU A 27 7.524 8.854 -10.334 1.00 33.25 H new ATOM 0 HD23 LEU A 27 8.389 10.133 -11.220 1.00 33.25 H new ATOM 117 N ASP A 28 6.346 12.881 -13.697 1.00 65.31 N ATOM 118 CA ASP A 28 7.241 14.032 -13.734 1.00 72.04 C ATOM 119 C ASP A 28 8.379 13.868 -12.733 1.00 5.25 C ATOM 120 O ASP A 28 8.161 13.461 -11.591 1.00 60.32 O ATOM 121 CB ASP A 28 6.465 15.317 -13.439 1.00 24.34 C ATOM 122 CG ASP A 28 6.984 16.501 -14.230 1.00 51.12 C ATOM 123 OD1 ASP A 28 8.209 16.742 -14.204 1.00 2.42 O ATOM 124 OD2 ASP A 28 6.165 17.186 -14.877 1.00 14.30 O ATOM 0 H ASP A 28 5.356 13.118 -13.631 1.00 65.31 H new ATOM 0 HA ASP A 28 7.669 14.097 -14.734 1.00 72.04 H new ATOM 0 HB2 ASP A 28 5.411 15.163 -13.671 1.00 24.34 H new ATOM 0 HB3 ASP A 28 6.528 15.540 -12.374 1.00 24.34 H new ATOM 129 N ILE A 29 9.594 14.187 -13.167 1.00 52.15 N ATOM 130 CA ILE A 29 10.766 14.075 -12.309 1.00 1.24 C ATOM 131 C ILE A 29 10.620 14.944 -11.064 1.00 25.43 C ATOM 132 O ILE A 29 11.294 14.722 -10.058 1.00 13.13 O ATOM 133 CB ILE A 29 12.051 14.479 -13.055 1.00 24.21 C ATOM 134 CG1 ILE A 29 13.284 14.132 -12.217 1.00 51.12 C ATOM 135 CG2 ILE A 29 12.029 15.964 -13.384 1.00 14.11 C ATOM 136 CD1 ILE A 29 13.408 12.657 -11.907 1.00 20.21 C ATOM 0 H ILE A 29 9.792 14.525 -14.109 1.00 52.15 H new ATOM 0 HA ILE A 29 10.842 13.029 -12.013 1.00 1.24 H new ATOM 0 HB ILE A 29 12.101 13.921 -13.990 1.00 24.21 H new ATOM 0 HG12 ILE A 29 14.178 14.460 -12.748 1.00 51.12 H new ATOM 0 HG13 ILE A 29 13.246 14.690 -11.281 1.00 51.12 H new ATOM 0 HG21 ILE A 29 12.944 16.233 -13.911 1.00 14.11 H new ATOM 0 HG22 ILE A 29 11.168 16.184 -14.016 1.00 14.11 H new ATOM 0 HG23 ILE A 29 11.959 16.540 -12.461 1.00 14.11 H new ATOM 0 HD11 ILE A 29 14.304 12.485 -11.311 1.00 20.21 H new ATOM 0 HD12 ILE A 29 12.532 12.328 -11.349 1.00 20.21 H new ATOM 0 HD13 ILE A 29 13.478 12.094 -12.838 1.00 20.21 H new ATOM 148 N ALA A 30 9.735 15.932 -11.139 1.00 2.13 N ATOM 149 CA ALA A 30 9.498 16.832 -10.017 1.00 31.23 C ATOM 150 C ALA A 30 8.663 16.153 -8.936 1.00 52.31 C ATOM 151 O ALA A 30 8.852 16.400 -7.745 1.00 21.41 O ATOM 152 CB ALA A 30 8.813 18.103 -10.495 1.00 52.15 C ATOM 0 H ALA A 30 9.170 16.130 -11.965 1.00 2.13 H new ATOM 0 HA ALA A 30 10.463 17.094 -9.583 1.00 31.23 H new ATOM 0 HB1 ALA A 30 8.642 18.766 -9.646 1.00 52.15 H new ATOM 0 HB2 ALA A 30 9.447 18.605 -11.226 1.00 52.15 H new ATOM 0 HB3 ALA A 30 7.858 17.850 -10.956 1.00 52.15 H new ATOM 158 N VAL A 31 7.737 15.298 -9.360 1.00 4.15 N ATOM 159 CA VAL A 31 6.873 14.584 -8.428 1.00 21.43 C ATOM 160 C VAL A 31 7.632 13.466 -7.721 1.00 1.44 C ATOM 161 O VAL A 31 7.265 13.052 -6.621 1.00 51.21 O ATOM 162 CB VAL A 31 5.649 13.984 -9.145 1.00 20.23 C ATOM 163 CG1 VAL A 31 4.833 13.130 -8.186 1.00 5.14 C ATOM 164 CG2 VAL A 31 4.793 15.086 -9.750 1.00 2.54 C ATOM 0 H VAL A 31 7.566 15.083 -10.342 1.00 4.15 H new ATOM 0 HA VAL A 31 6.533 15.311 -7.691 1.00 21.43 H new ATOM 0 HB VAL A 31 6.002 13.344 -9.954 1.00 20.23 H new ATOM 0 HG11 VAL A 31 3.973 12.715 -8.711 1.00 5.14 H new ATOM 0 HG12 VAL A 31 5.452 12.318 -7.805 1.00 5.14 H new ATOM 0 HG13 VAL A 31 4.489 13.745 -7.354 1.00 5.14 H new ATOM 0 HG21 VAL A 31 3.933 14.644 -10.253 1.00 2.54 H new ATOM 0 HG22 VAL A 31 4.448 15.754 -8.961 1.00 2.54 H new ATOM 0 HG23 VAL A 31 5.384 15.651 -10.471 1.00 2.54 H new ATOM 174 N TRP A 32 8.692 12.983 -8.358 1.00 40.45 N ATOM 175 CA TRP A 32 9.504 11.913 -7.790 1.00 0.41 C ATOM 176 C TRP A 32 10.397 12.442 -6.673 1.00 13.42 C ATOM 177 O TRP A 32 10.387 11.920 -5.557 1.00 44.32 O ATOM 178 CB TRP A 32 10.359 11.261 -8.878 1.00 3.45 C ATOM 179 CG TRP A 32 11.015 9.988 -8.434 1.00 55.34 C ATOM 180 CD1 TRP A 32 10.392 8.860 -7.982 1.00 54.14 C ATOM 181 CD2 TRP A 32 12.419 9.715 -8.399 1.00 64.33 C ATOM 182 NE1 TRP A 32 11.325 7.902 -7.668 1.00 73.44 N ATOM 183 CE2 TRP A 32 12.576 8.401 -7.916 1.00 60.22 C ATOM 184 CE3 TRP A 32 13.560 10.451 -8.731 1.00 21.30 C ATOM 185 CZ2 TRP A 32 13.827 7.811 -7.756 1.00 60.04 C ATOM 186 CZ3 TRP A 32 14.801 9.864 -8.572 1.00 30.05 C ATOM 187 CH2 TRP A 32 14.927 8.555 -8.089 1.00 33.43 C ATOM 0 H TRP A 32 9.010 13.315 -9.269 1.00 40.45 H new ATOM 0 HA TRP A 32 8.832 11.165 -7.369 1.00 0.41 H new ATOM 0 HB2 TRP A 32 9.734 11.055 -9.747 1.00 3.45 H new ATOM 0 HB3 TRP A 32 11.127 11.965 -9.197 1.00 3.45 H new ATOM 0 HD1 TRP A 32 9.323 8.739 -7.886 1.00 54.14 H new ATOM 0 HE1 TRP A 32 11.119 6.970 -7.308 1.00 73.44 H new ATOM 0 HE3 TRP A 32 13.473 11.460 -9.105 1.00 21.30 H new ATOM 0 HZ2 TRP A 32 13.926 6.802 -7.383 1.00 60.04 H new ATOM 0 HZ3 TRP A 32 15.689 10.424 -8.825 1.00 30.05 H new ATOM 0 HH2 TRP A 32 15.911 8.124 -7.977 1.00 33.43 H new ATOM 198 N LEU A 33 11.167 13.481 -6.978 1.00 72.24 N ATOM 199 CA LEU A 33 12.066 14.081 -5.999 1.00 11.11 C ATOM 200 C LEU A 33 11.280 14.805 -4.910 1.00 42.14 C ATOM 201 O LEU A 33 11.768 14.986 -3.795 1.00 41.43 O ATOM 202 CB LEU A 33 13.024 15.056 -6.687 1.00 34.35 C ATOM 203 CG LEU A 33 14.234 14.430 -7.380 1.00 4.21 C ATOM 204 CD1 LEU A 33 14.575 15.194 -8.650 1.00 65.32 C ATOM 205 CD2 LEU A 33 15.430 14.396 -6.439 1.00 14.54 C ATOM 0 H LEU A 33 11.187 13.925 -7.896 1.00 72.24 H new ATOM 0 HA LEU A 33 12.643 13.282 -5.534 1.00 11.11 H new ATOM 0 HB2 LEU A 33 12.462 15.626 -7.426 1.00 34.35 H new ATOM 0 HB3 LEU A 33 13.384 15.767 -5.943 1.00 34.35 H new ATOM 0 HG LEU A 33 13.982 13.405 -7.653 1.00 4.21 H new ATOM 0 HD11 LEU A 33 15.439 14.734 -9.130 1.00 65.32 H new ATOM 0 HD12 LEU A 33 13.724 15.167 -9.331 1.00 65.32 H new ATOM 0 HD13 LEU A 33 14.807 16.229 -8.401 1.00 65.32 H new ATOM 0 HD21 LEU A 33 16.282 13.947 -6.950 1.00 14.54 H new ATOM 0 HD22 LEU A 33 15.683 15.412 -6.135 1.00 14.54 H new ATOM 0 HD23 LEU A 33 15.183 13.805 -5.557 1.00 14.54 H new ATOM 217 N ALA A 34 10.060 15.215 -5.242 1.00 21.13 N ATOM 218 CA ALA A 34 9.205 15.915 -4.291 1.00 41.13 C ATOM 219 C ALA A 34 8.881 15.033 -3.091 1.00 21.43 C ATOM 220 O ALA A 34 8.458 15.522 -2.043 1.00 31.13 O ATOM 221 CB ALA A 34 7.924 16.374 -4.972 1.00 43.23 C ATOM 0 H ALA A 34 9.642 15.075 -6.162 1.00 21.13 H new ATOM 0 HA ALA A 34 9.746 16.790 -3.930 1.00 41.13 H new ATOM 0 HB1 ALA A 34 7.295 16.895 -4.250 1.00 43.23 H new ATOM 0 HB2 ALA A 34 8.170 17.048 -5.793 1.00 43.23 H new ATOM 0 HB3 ALA A 34 7.389 15.508 -5.361 1.00 43.23 H new ATOM 227 N THR A 35 9.081 13.728 -3.250 1.00 24.14 N ATOM 228 CA THR A 35 8.809 12.777 -2.180 1.00 32.24 C ATOM 229 C THR A 35 9.796 12.945 -1.030 1.00 35.11 C ATOM 230 O THR A 35 9.492 12.611 0.116 1.00 64.24 O ATOM 231 CB THR A 35 8.874 11.324 -2.689 1.00 11.52 C ATOM 232 OG1 THR A 35 10.202 11.018 -3.126 1.00 25.31 O ATOM 233 CG2 THR A 35 7.895 11.108 -3.833 1.00 63.12 C ATOM 0 H THR A 35 9.431 13.306 -4.110 1.00 24.14 H new ATOM 0 HA THR A 35 7.800 12.984 -1.823 1.00 32.24 H new ATOM 0 HB THR A 35 8.601 10.661 -1.868 1.00 11.52 H new ATOM 0 HG1 THR A 35 10.229 11.004 -4.106 1.00 25.31 H new ATOM 0 HG21 THR A 35 7.958 10.075 -4.176 1.00 63.12 H new ATOM 0 HG22 THR A 35 6.882 11.314 -3.489 1.00 63.12 H new ATOM 0 HG23 THR A 35 8.142 11.779 -4.655 1.00 63.12 H new ATOM 241 N VAL A 36 10.978 13.466 -1.342 1.00 70.43 N ATOM 242 CA VAL A 36 12.009 13.680 -0.334 1.00 63.02 C ATOM 243 C VAL A 36 12.284 15.166 -0.137 1.00 3.42 C ATOM 244 O VAL A 36 13.301 15.549 0.442 1.00 4.25 O ATOM 245 CB VAL A 36 13.323 12.972 -0.716 1.00 41.41 C ATOM 246 CG1 VAL A 36 13.145 11.462 -0.685 1.00 11.10 C ATOM 247 CG2 VAL A 36 13.797 13.433 -2.086 1.00 4.40 C ATOM 0 H VAL A 36 11.245 13.748 -2.285 1.00 70.43 H new ATOM 0 HA VAL A 36 11.634 13.256 0.598 1.00 63.02 H new ATOM 0 HB VAL A 36 14.085 13.239 0.016 1.00 41.41 H new ATOM 0 HG11 VAL A 36 14.084 10.979 -0.958 1.00 11.10 H new ATOM 0 HG12 VAL A 36 12.855 11.150 0.318 1.00 11.10 H new ATOM 0 HG13 VAL A 36 12.369 11.172 -1.394 1.00 11.10 H new ATOM 0 HG21 VAL A 36 14.726 12.923 -2.340 1.00 4.40 H new ATOM 0 HG22 VAL A 36 13.038 13.197 -2.832 1.00 4.40 H new ATOM 0 HG23 VAL A 36 13.967 14.510 -2.069 1.00 4.40 H new ATOM 257 N HIS A 37 11.371 16.001 -0.622 1.00 14.32 N ATOM 258 CA HIS A 37 11.514 17.447 -0.498 1.00 12.53 C ATOM 259 C HIS A 37 12.737 17.940 -1.265 1.00 2.12 C ATOM 260 O HIS A 37 13.481 18.797 -0.784 1.00 71.54 O ATOM 261 CB HIS A 37 11.626 17.846 0.974 1.00 30.43 C ATOM 262 CG HIS A 37 11.388 19.304 1.220 1.00 21.21 C ATOM 263 ND1 HIS A 37 11.467 19.879 2.471 1.00 60.30 N ATOM 264 CD2 HIS A 37 11.073 20.306 0.366 1.00 23.33 C ATOM 265 CE1 HIS A 37 11.209 21.171 2.376 1.00 24.12 C ATOM 266 NE2 HIS A 37 10.968 21.456 1.109 1.00 34.23 N ATOM 0 H HIS A 37 10.524 15.701 -1.105 1.00 14.32 H new ATOM 0 HA HIS A 37 10.626 17.913 -0.926 1.00 12.53 H new ATOM 0 HB2 HIS A 37 10.908 17.266 1.554 1.00 30.43 H new ATOM 0 HB3 HIS A 37 12.619 17.582 1.339 1.00 30.43 H new ATOM 0 HD2 HIS A 37 10.931 20.217 -0.701 1.00 23.33 H new ATOM 0 HE1 HIS A 37 11.197 21.875 3.195 1.00 24.12 H new ATOM 0 HE2 HIS A 37 10.741 22.380 0.742 1.00 34.23 H new ATOM 274 N LEU A 38 12.941 17.394 -2.458 1.00 75.53 N ATOM 275 CA LEU A 38 14.075 17.777 -3.292 1.00 74.22 C ATOM 276 C LEU A 38 13.657 17.907 -4.753 1.00 73.34 C ATOM 277 O LEU A 38 14.475 17.750 -5.659 1.00 21.33 O ATOM 278 CB LEU A 38 15.200 16.749 -3.161 1.00 73.31 C ATOM 279 CG LEU A 38 15.737 16.518 -1.748 1.00 51.12 C ATOM 280 CD1 LEU A 38 16.459 15.183 -1.663 1.00 63.42 C ATOM 281 CD2 LEU A 38 16.662 17.654 -1.338 1.00 3.25 C ATOM 0 H LEU A 38 12.336 16.684 -2.870 1.00 75.53 H new ATOM 0 HA LEU A 38 14.436 18.747 -2.949 1.00 74.22 H new ATOM 0 HB2 LEU A 38 14.842 15.797 -3.552 1.00 73.31 H new ATOM 0 HB3 LEU A 38 16.028 17.064 -3.796 1.00 73.31 H new ATOM 0 HG LEU A 38 14.893 16.495 -1.058 1.00 51.12 H new ATOM 0 HD11 LEU A 38 16.834 15.036 -0.650 1.00 63.42 H new ATOM 0 HD12 LEU A 38 15.767 14.379 -1.914 1.00 63.42 H new ATOM 0 HD13 LEU A 38 17.294 15.176 -2.364 1.00 63.42 H new ATOM 0 HD21 LEU A 38 17.035 17.474 -0.330 1.00 3.25 H new ATOM 0 HD22 LEU A 38 17.501 17.708 -2.031 1.00 3.25 H new ATOM 0 HD23 LEU A 38 16.113 18.596 -1.359 1.00 3.25 H new ATOM 293 N GLU A 39 12.378 18.197 -4.975 1.00 23.55 N ATOM 294 CA GLU A 39 11.853 18.349 -6.326 1.00 40.03 C ATOM 295 C GLU A 39 12.629 19.415 -7.095 1.00 23.24 C ATOM 296 O GLU A 39 12.662 19.406 -8.325 1.00 0.53 O ATOM 297 CB GLU A 39 10.368 18.716 -6.282 1.00 4.41 C ATOM 298 CG GLU A 39 10.111 20.164 -5.899 1.00 52.23 C ATOM 299 CD GLU A 39 8.830 20.339 -5.106 1.00 63.01 C ATOM 300 OE1 GLU A 39 8.844 20.063 -3.888 1.00 54.05 O ATOM 301 OE2 GLU A 39 7.815 20.752 -5.704 1.00 54.30 O ATOM 0 H GLU A 39 11.687 18.331 -4.236 1.00 23.55 H new ATOM 0 HA GLU A 39 11.969 17.396 -6.842 1.00 40.03 H new ATOM 0 HB2 GLU A 39 9.925 18.523 -7.259 1.00 4.41 H new ATOM 0 HB3 GLU A 39 9.862 18.065 -5.569 1.00 4.41 H new ATOM 0 HG2 GLU A 39 10.951 20.535 -5.312 1.00 52.23 H new ATOM 0 HG3 GLU A 39 10.060 20.772 -6.803 1.00 52.23 H new ATOM 308 N GLN A 40 13.252 20.330 -6.359 1.00 54.42 N ATOM 309 CA GLN A 40 14.026 21.403 -6.971 1.00 43.52 C ATOM 310 C GLN A 40 15.131 20.839 -7.858 1.00 44.52 C ATOM 311 O GLN A 40 15.582 21.495 -8.798 1.00 21.00 O ATOM 312 CB GLN A 40 14.631 22.303 -5.892 1.00 44.55 C ATOM 313 CG GLN A 40 15.415 21.543 -4.835 1.00 11.02 C ATOM 314 CD GLN A 40 16.154 22.462 -3.882 1.00 52.44 C ATOM 315 OE1 GLN A 40 16.023 23.685 -3.954 1.00 72.41 O ATOM 316 NE2 GLN A 40 16.936 21.878 -2.983 1.00 24.03 N ATOM 0 H GLN A 40 13.236 20.350 -5.339 1.00 54.42 H new ATOM 0 HA GLN A 40 13.353 21.994 -7.592 1.00 43.52 H new ATOM 0 HB2 GLN A 40 15.288 23.032 -6.366 1.00 44.55 H new ATOM 0 HB3 GLN A 40 13.831 22.862 -5.407 1.00 44.55 H new ATOM 0 HG2 GLN A 40 14.733 20.910 -4.267 1.00 11.02 H new ATOM 0 HG3 GLN A 40 16.130 20.882 -5.324 1.00 11.02 H new ATOM 0 HE21 GLN A 40 17.015 20.861 -2.959 1.00 24.03 H new ATOM 0 HE22 GLN A 40 17.458 22.446 -2.316 1.00 24.03 H new ATOM 325 N TYR A 41 15.564 19.621 -7.553 1.00 53.03 N ATOM 326 CA TYR A 41 16.618 18.970 -8.321 1.00 63.23 C ATOM 327 C TYR A 41 16.095 18.499 -9.675 1.00 30.33 C ATOM 328 O TYR A 41 16.863 18.067 -10.534 1.00 22.35 O ATOM 329 CB TYR A 41 17.188 17.784 -7.541 1.00 71.32 C ATOM 330 CG TYR A 41 18.546 18.054 -6.935 1.00 64.00 C ATOM 331 CD1 TYR A 41 19.589 18.546 -7.710 1.00 42.14 C ATOM 332 CD2 TYR A 41 18.788 17.816 -5.588 1.00 13.44 C ATOM 333 CE1 TYR A 41 20.832 18.794 -7.161 1.00 64.12 C ATOM 334 CE2 TYR A 41 20.027 18.063 -5.030 1.00 21.44 C ATOM 335 CZ TYR A 41 21.046 18.551 -5.820 1.00 43.14 C ATOM 336 OH TYR A 41 22.283 18.796 -5.269 1.00 12.34 O ATOM 0 H TYR A 41 15.201 19.065 -6.779 1.00 53.03 H new ATOM 0 HA TYR A 41 17.410 19.699 -8.492 1.00 63.23 H new ATOM 0 HB2 TYR A 41 16.492 17.514 -6.747 1.00 71.32 H new ATOM 0 HB3 TYR A 41 17.261 16.924 -8.206 1.00 71.32 H new ATOM 0 HD1 TYR A 41 19.425 18.738 -8.760 1.00 42.14 H new ATOM 0 HD2 TYR A 41 17.993 17.431 -4.966 1.00 13.44 H new ATOM 0 HE1 TYR A 41 21.632 19.176 -7.778 1.00 64.12 H new ATOM 0 HE2 TYR A 41 20.197 17.875 -3.980 1.00 21.44 H new ATOM 0 HH TYR A 41 22.805 19.363 -5.875 1.00 12.34 H new ATOM 346 N ALA A 42 14.781 18.586 -9.857 1.00 5.21 N ATOM 347 CA ALA A 42 14.154 18.172 -11.106 1.00 2.12 C ATOM 348 C ALA A 42 14.669 18.999 -12.279 1.00 54.02 C ATOM 349 O ALA A 42 14.639 18.552 -13.426 1.00 3.10 O ATOM 350 CB ALA A 42 12.641 18.287 -11.000 1.00 13.22 C ATOM 0 H ALA A 42 14.131 18.939 -9.155 1.00 5.21 H new ATOM 0 HA ALA A 42 14.416 17.130 -11.288 1.00 2.12 H new ATOM 0 HB1 ALA A 42 12.186 17.975 -11.940 1.00 13.22 H new ATOM 0 HB2 ALA A 42 12.283 17.647 -10.193 1.00 13.22 H new ATOM 0 HB3 ALA A 42 12.368 19.321 -10.791 1.00 13.22 H new ATOM 356 N ASP A 43 15.139 20.206 -11.985 1.00 55.20 N ATOM 357 CA ASP A 43 15.660 21.096 -13.016 1.00 70.22 C ATOM 358 C ASP A 43 16.843 20.457 -13.738 1.00 13.24 C ATOM 359 O ASP A 43 16.757 20.125 -14.921 1.00 4.45 O ATOM 360 CB ASP A 43 16.082 22.431 -12.402 1.00 1.42 C ATOM 361 CG ASP A 43 15.464 23.618 -13.115 1.00 64.14 C ATOM 362 OD1 ASP A 43 16.022 24.045 -14.148 1.00 22.14 O ATOM 363 OD2 ASP A 43 14.424 24.120 -12.641 1.00 73.00 O ATOM 0 H ASP A 43 15.170 20.591 -11.041 1.00 55.20 H new ATOM 0 HA ASP A 43 14.867 21.274 -13.742 1.00 70.22 H new ATOM 0 HB2 ASP A 43 15.793 22.452 -11.351 1.00 1.42 H new ATOM 0 HB3 ASP A 43 17.168 22.516 -12.436 1.00 1.42 H new ATOM 368 N THR A 44 17.948 20.288 -13.018 1.00 14.24 N ATOM 369 CA THR A 44 19.148 19.692 -13.589 1.00 23.21 C ATOM 370 C THR A 44 18.845 18.334 -14.212 1.00 51.11 C ATOM 371 O THR A 44 19.466 17.940 -15.200 1.00 12.35 O ATOM 372 CB THR A 44 20.251 19.522 -12.527 1.00 31.41 C ATOM 373 OG1 THR A 44 21.384 18.859 -13.099 1.00 43.41 O ATOM 374 CG2 THR A 44 19.738 18.724 -11.338 1.00 21.35 C ATOM 0 H THR A 44 18.036 20.556 -12.038 1.00 14.24 H new ATOM 0 HA THR A 44 19.501 20.373 -14.363 1.00 23.21 H new ATOM 0 HB THR A 44 20.547 20.512 -12.180 1.00 31.41 H new ATOM 0 HG1 THR A 44 22.004 18.598 -12.387 1.00 43.41 H new ATOM 0 HG21 THR A 44 20.534 18.617 -10.601 1.00 21.35 H new ATOM 0 HG22 THR A 44 18.894 19.245 -10.887 1.00 21.35 H new ATOM 0 HG23 THR A 44 19.418 17.737 -11.673 1.00 21.35 H new ATOM 382 N PHE A 45 17.886 17.622 -13.630 1.00 13.13 N ATOM 383 CA PHE A 45 17.500 16.307 -14.128 1.00 51.24 C ATOM 384 C PHE A 45 16.901 16.411 -15.528 1.00 60.50 C ATOM 385 O PHE A 45 17.339 15.728 -16.454 1.00 61.21 O ATOM 386 CB PHE A 45 16.495 15.653 -13.178 1.00 74.13 C ATOM 387 CG PHE A 45 17.022 14.419 -12.504 1.00 65.23 C ATOM 388 CD1 PHE A 45 18.098 14.495 -11.634 1.00 13.03 C ATOM 389 CD2 PHE A 45 16.443 13.183 -12.741 1.00 22.41 C ATOM 390 CE1 PHE A 45 18.586 13.361 -11.013 1.00 32.20 C ATOM 391 CE2 PHE A 45 16.927 12.045 -12.123 1.00 33.15 C ATOM 392 CZ PHE A 45 17.999 12.134 -11.257 1.00 12.44 C ATOM 0 H PHE A 45 17.362 17.934 -12.813 1.00 13.13 H new ATOM 0 HA PHE A 45 18.396 15.688 -14.180 1.00 51.24 H new ATOM 0 HB2 PHE A 45 16.203 16.376 -12.417 1.00 74.13 H new ATOM 0 HB3 PHE A 45 15.594 15.396 -13.736 1.00 74.13 H new ATOM 0 HD1 PHE A 45 18.560 15.451 -11.439 1.00 13.03 H new ATOM 0 HD2 PHE A 45 15.604 13.108 -13.416 1.00 22.41 H new ATOM 0 HE1 PHE A 45 19.426 13.434 -10.337 1.00 32.20 H new ATOM 0 HE2 PHE A 45 16.467 11.087 -12.317 1.00 33.15 H new ATOM 0 HZ PHE A 45 18.378 11.247 -10.772 1.00 12.44 H new ATOM 402 N ARG A 46 15.897 17.269 -15.673 1.00 74.45 N ATOM 403 CA ARG A 46 15.236 17.461 -16.959 1.00 31.42 C ATOM 404 C ARG A 46 16.240 17.879 -18.029 1.00 13.50 C ATOM 405 O ARG A 46 16.225 17.360 -19.145 1.00 62.00 O ATOM 406 CB ARG A 46 14.134 18.515 -16.837 1.00 70.25 C ATOM 407 CG ARG A 46 13.048 18.148 -15.840 1.00 14.13 C ATOM 408 CD ARG A 46 12.473 19.383 -15.163 1.00 22.22 C ATOM 409 NE ARG A 46 11.136 19.704 -15.654 1.00 33.13 N ATOM 410 CZ ARG A 46 10.435 20.756 -15.244 1.00 64.41 C ATOM 411 NH1 ARG A 46 10.943 21.584 -14.342 1.00 21.44 N ATOM 412 NH2 ARG A 46 9.225 20.981 -15.738 1.00 14.22 N ATOM 0 H ARG A 46 15.523 17.842 -14.917 1.00 74.45 H new ATOM 0 HA ARG A 46 14.790 16.512 -17.256 1.00 31.42 H new ATOM 0 HB2 ARG A 46 14.582 19.464 -16.541 1.00 70.25 H new ATOM 0 HB3 ARG A 46 13.680 18.669 -17.816 1.00 70.25 H new ATOM 0 HG2 ARG A 46 12.251 17.607 -16.351 1.00 14.13 H new ATOM 0 HG3 ARG A 46 13.457 17.475 -15.086 1.00 14.13 H new ATOM 0 HD2 ARG A 46 12.434 19.221 -14.086 1.00 22.22 H new ATOM 0 HD3 ARG A 46 13.135 20.232 -15.334 1.00 22.22 H new ATOM 0 HE ARG A 46 10.717 19.087 -16.350 1.00 33.13 H new ATOM 0 HH11 ARG A 46 11.874 21.414 -13.961 1.00 21.44 H new ATOM 0 HH12 ARG A 46 10.403 22.391 -14.029 1.00 21.44 H new ATOM 0 HH21 ARG A 46 8.832 20.346 -16.433 1.00 14.22 H new ATOM 0 HH22 ARG A 46 8.688 21.789 -15.423 1.00 14.22 H new ATOM 426 N ARG A 47 17.109 18.822 -17.681 1.00 5.04 N ATOM 427 CA ARG A 47 18.119 19.312 -18.611 1.00 71.14 C ATOM 428 C ARG A 47 19.101 18.204 -18.981 1.00 74.25 C ATOM 429 O ARG A 47 19.844 18.319 -19.956 1.00 62.33 O ATOM 430 CB ARG A 47 18.874 20.494 -18.002 1.00 42.41 C ATOM 431 CG ARG A 47 19.425 21.463 -19.036 1.00 2.03 C ATOM 432 CD ARG A 47 18.610 22.746 -19.088 1.00 31.44 C ATOM 433 NE ARG A 47 19.268 23.781 -19.881 1.00 33.34 N ATOM 434 CZ ARG A 47 18.645 24.859 -20.344 1.00 33.50 C ATOM 435 NH1 ARG A 47 17.356 25.042 -20.094 1.00 74.23 N ATOM 436 NH2 ARG A 47 19.312 25.756 -21.058 1.00 53.03 N ATOM 0 H ARG A 47 17.134 19.262 -16.761 1.00 5.04 H new ATOM 0 HA ARG A 47 17.612 19.642 -19.517 1.00 71.14 H new ATOM 0 HB2 ARG A 47 18.206 21.034 -17.330 1.00 42.41 H new ATOM 0 HB3 ARG A 47 19.697 20.115 -17.396 1.00 42.41 H new ATOM 0 HG2 ARG A 47 20.462 21.699 -18.798 1.00 2.03 H new ATOM 0 HG3 ARG A 47 19.423 20.989 -20.018 1.00 2.03 H new ATOM 0 HD2 ARG A 47 17.628 22.535 -19.511 1.00 31.44 H new ATOM 0 HD3 ARG A 47 18.448 23.114 -18.075 1.00 31.44 H new ATOM 0 HE ARG A 47 20.260 23.670 -20.091 1.00 33.34 H new ATOM 0 HH11 ARG A 47 16.840 24.354 -19.545 1.00 74.23 H new ATOM 0 HH12 ARG A 47 16.880 25.871 -20.451 1.00 74.23 H new ATOM 0 HH21 ARG A 47 20.304 25.618 -21.252 1.00 53.03 H new ATOM 0 HH22 ARG A 47 18.833 26.584 -21.413 1.00 53.03 H new ATOM 450 N HIS A 48 19.098 17.131 -18.196 1.00 53.13 N ATOM 451 CA HIS A 48 19.988 16.002 -18.441 1.00 71.04 C ATOM 452 C HIS A 48 19.365 15.025 -19.434 1.00 21.54 C ATOM 453 O HIS A 48 20.005 14.064 -19.859 1.00 22.34 O ATOM 454 CB HIS A 48 20.306 15.282 -17.130 1.00 43.54 C ATOM 455 CG HIS A 48 21.767 15.020 -16.931 1.00 3.35 C ATOM 456 ND1 HIS A 48 22.280 13.763 -16.690 1.00 2.25 N ATOM 457 CD2 HIS A 48 22.827 15.862 -16.939 1.00 1.23 C ATOM 458 CE1 HIS A 48 23.592 13.844 -16.556 1.00 61.54 C ATOM 459 NE2 HIS A 48 23.949 15.107 -16.704 1.00 23.43 N ATOM 0 H HIS A 48 18.489 17.020 -17.385 1.00 53.13 H new ATOM 0 HA HIS A 48 20.914 16.387 -18.869 1.00 71.04 H new ATOM 0 HB2 HIS A 48 19.936 15.880 -16.297 1.00 43.54 H new ATOM 0 HB3 HIS A 48 19.768 14.334 -17.106 1.00 43.54 H new ATOM 0 HD2 HIS A 48 22.796 16.929 -17.100 1.00 1.23 H new ATOM 0 HE1 HIS A 48 24.259 13.018 -16.359 1.00 61.54 H new ATOM 0 HE2 HIS A 48 24.903 15.463 -16.652 1.00 23.43 H new ATOM 467 N GLY A 49 18.111 15.277 -19.798 1.00 64.30 N ATOM 468 CA GLY A 49 17.423 14.410 -20.736 1.00 61.34 C ATOM 469 C GLY A 49 16.492 13.432 -20.047 1.00 41.20 C ATOM 470 O GLY A 49 16.063 12.445 -20.645 1.00 73.33 O ATOM 0 H GLY A 49 17.560 16.066 -19.460 1.00 64.30 H new ATOM 0 HA2 GLY A 49 16.851 15.019 -21.436 1.00 61.34 H new ATOM 0 HA3 GLY A 49 18.158 13.857 -21.321 1.00 61.34 H new ATOM 474 N LEU A 50 16.180 13.705 -18.785 1.00 12.00 N ATOM 475 CA LEU A 50 15.294 12.841 -18.012 1.00 24.21 C ATOM 476 C LEU A 50 14.342 13.666 -17.153 1.00 13.11 C ATOM 477 O LEU A 50 14.678 14.057 -16.036 1.00 2.13 O ATOM 478 CB LEU A 50 16.113 11.900 -17.126 1.00 3.40 C ATOM 479 CG LEU A 50 17.491 12.409 -16.701 1.00 64.21 C ATOM 480 CD1 LEU A 50 17.842 11.902 -15.311 1.00 21.11 C ATOM 481 CD2 LEU A 50 18.550 11.985 -17.708 1.00 62.44 C ATOM 0 H LEU A 50 16.527 14.517 -18.275 1.00 12.00 H new ATOM 0 HA LEU A 50 14.703 12.250 -18.711 1.00 24.21 H new ATOM 0 HB2 LEU A 50 15.535 11.684 -16.228 1.00 3.40 H new ATOM 0 HB3 LEU A 50 16.244 10.956 -17.656 1.00 3.40 H new ATOM 0 HG LEU A 50 17.461 13.498 -16.671 1.00 64.21 H new ATOM 0 HD11 LEU A 50 18.826 12.274 -15.026 1.00 21.11 H new ATOM 0 HD12 LEU A 50 17.099 12.256 -14.596 1.00 21.11 H new ATOM 0 HD13 LEU A 50 17.853 10.812 -15.313 1.00 21.11 H new ATOM 0 HD21 LEU A 50 19.524 12.356 -17.389 1.00 62.44 H new ATOM 0 HD22 LEU A 50 18.578 10.897 -17.770 1.00 62.44 H new ATOM 0 HD23 LEU A 50 18.307 12.398 -18.687 1.00 62.44 H new ATOM 493 N ALA A 51 13.150 13.925 -17.682 1.00 4.42 N ATOM 494 CA ALA A 51 12.147 14.700 -16.962 1.00 2.10 C ATOM 495 C ALA A 51 11.109 13.789 -16.316 1.00 61.31 C ATOM 496 O ALA A 51 10.061 14.248 -15.860 1.00 45.21 O ATOM 497 CB ALA A 51 11.473 15.691 -17.899 1.00 74.44 C ATOM 0 H ALA A 51 12.856 13.609 -18.606 1.00 4.42 H new ATOM 0 HA ALA A 51 12.651 15.252 -16.169 1.00 2.10 H new ATOM 0 HB1 ALA A 51 10.726 16.263 -17.348 1.00 74.44 H new ATOM 0 HB2 ALA A 51 12.220 16.370 -18.309 1.00 74.44 H new ATOM 0 HB3 ALA A 51 10.989 15.151 -18.712 1.00 74.44 H new ATOM 503 N THR A 52 11.406 12.493 -16.281 1.00 13.23 N ATOM 504 CA THR A 52 10.497 11.517 -15.693 1.00 24.04 C ATOM 505 C THR A 52 11.267 10.398 -15.001 1.00 34.55 C ATOM 506 O THR A 52 12.391 10.076 -15.383 1.00 21.20 O ATOM 507 CB THR A 52 9.567 10.904 -16.756 1.00 34.23 C ATOM 508 OG1 THR A 52 10.319 10.068 -17.642 1.00 71.20 O ATOM 509 CG2 THR A 52 8.863 11.993 -17.552 1.00 65.31 C ATOM 0 H THR A 52 12.269 12.096 -16.653 1.00 13.23 H new ATOM 0 HA THR A 52 9.894 12.049 -14.957 1.00 24.04 H new ATOM 0 HB THR A 52 8.813 10.305 -16.245 1.00 34.23 H new ATOM 0 HG1 THR A 52 9.720 9.681 -18.314 1.00 71.20 H new ATOM 0 HG21 THR A 52 8.212 11.536 -18.297 1.00 65.31 H new ATOM 0 HG22 THR A 52 8.267 12.609 -16.878 1.00 65.31 H new ATOM 0 HG23 THR A 52 9.605 12.615 -18.052 1.00 65.31 H new ATOM 517 N ALA A 53 10.653 9.807 -13.980 1.00 73.14 N ATOM 518 CA ALA A 53 11.279 8.721 -13.237 1.00 23.01 C ATOM 519 C ALA A 53 11.551 7.523 -14.140 1.00 31.52 C ATOM 520 O ALA A 53 12.366 6.660 -13.815 1.00 11.21 O ATOM 521 CB ALA A 53 10.403 8.311 -12.062 1.00 43.52 C ATOM 0 H ALA A 53 9.723 10.063 -13.649 1.00 73.14 H new ATOM 0 HA ALA A 53 12.235 9.079 -12.855 1.00 23.01 H new ATOM 0 HB1 ALA A 53 10.883 7.499 -11.516 1.00 43.52 H new ATOM 0 HB2 ALA A 53 10.264 9.163 -11.397 1.00 43.52 H new ATOM 0 HB3 ALA A 53 9.433 7.977 -12.430 1.00 43.52 H new ATOM 527 N GLY A 54 10.861 7.475 -15.276 1.00 24.32 N ATOM 528 CA GLY A 54 11.042 6.377 -16.208 1.00 22.04 C ATOM 529 C GLY A 54 12.205 6.605 -17.153 1.00 72.33 C ATOM 530 O GLY A 54 12.743 5.657 -17.725 1.00 41.41 O ATOM 0 H GLY A 54 10.180 8.177 -15.567 1.00 24.32 H new ATOM 0 HA2 GLY A 54 11.206 5.455 -15.651 1.00 22.04 H new ATOM 0 HA3 GLY A 54 10.128 6.241 -16.787 1.00 22.04 H new ATOM 534 N ALA A 55 12.592 7.865 -17.320 1.00 0.13 N ATOM 535 CA ALA A 55 13.698 8.214 -18.202 1.00 42.24 C ATOM 536 C ALA A 55 15.003 8.342 -17.423 1.00 52.24 C ATOM 537 O ALA A 55 16.068 8.542 -18.007 1.00 12.35 O ATOM 538 CB ALA A 55 13.394 9.508 -18.943 1.00 3.10 C ATOM 0 H ALA A 55 12.156 8.661 -16.856 1.00 0.13 H new ATOM 0 HA ALA A 55 13.817 7.411 -18.929 1.00 42.24 H new ATOM 0 HB1 ALA A 55 14.229 9.757 -19.598 1.00 3.10 H new ATOM 0 HB2 ALA A 55 12.490 9.382 -19.539 1.00 3.10 H new ATOM 0 HB3 ALA A 55 13.245 10.313 -18.223 1.00 3.10 H new ATOM 544 N ALA A 56 14.912 8.226 -16.103 1.00 12.24 N ATOM 545 CA ALA A 56 16.085 8.328 -15.244 1.00 64.31 C ATOM 546 C ALA A 56 16.428 6.979 -14.620 1.00 74.14 C ATOM 547 O ALA A 56 17.539 6.774 -14.133 1.00 4.12 O ATOM 548 CB ALA A 56 15.857 9.370 -14.160 1.00 4.33 C ATOM 0 H ALA A 56 14.037 8.061 -15.605 1.00 12.24 H new ATOM 0 HA ALA A 56 16.929 8.639 -15.860 1.00 64.31 H new ATOM 0 HB1 ALA A 56 16.741 9.435 -13.526 1.00 4.33 H new ATOM 0 HB2 ALA A 56 15.669 10.340 -14.621 1.00 4.33 H new ATOM 0 HB3 ALA A 56 14.997 9.083 -13.555 1.00 4.33 H new ATOM 554 N ARG A 57 15.465 6.063 -14.639 1.00 23.54 N ATOM 555 CA ARG A 57 15.665 4.734 -14.073 1.00 32.22 C ATOM 556 C ARG A 57 16.950 4.105 -14.602 1.00 61.35 C ATOM 557 O ARG A 57 17.026 3.709 -15.765 1.00 25.12 O ATOM 558 CB ARG A 57 14.472 3.833 -14.398 1.00 52.23 C ATOM 559 CG ARG A 57 13.647 3.450 -13.180 1.00 44.41 C ATOM 560 CD ARG A 57 13.596 1.942 -12.994 1.00 0.13 C ATOM 561 NE ARG A 57 12.646 1.551 -11.956 1.00 21.13 N ATOM 562 CZ ARG A 57 12.452 0.294 -11.573 1.00 62.30 C ATOM 563 NH1 ARG A 57 13.139 -0.689 -12.139 1.00 42.35 N ATOM 564 NH2 ARG A 57 11.570 0.017 -10.621 1.00 51.23 N ATOM 0 H ARG A 57 14.540 6.216 -15.040 1.00 23.54 H new ATOM 0 HA ARG A 57 15.750 4.837 -12.991 1.00 32.22 H new ATOM 0 HB2 ARG A 57 13.829 4.341 -15.116 1.00 52.23 H new ATOM 0 HB3 ARG A 57 14.834 2.925 -14.881 1.00 52.23 H new ATOM 0 HG2 ARG A 57 14.073 3.913 -12.290 1.00 44.41 H new ATOM 0 HG3 ARG A 57 12.634 3.839 -13.288 1.00 44.41 H new ATOM 0 HD2 ARG A 57 13.318 1.470 -13.936 1.00 0.13 H new ATOM 0 HD3 ARG A 57 14.589 1.575 -12.734 1.00 0.13 H new ATOM 0 HE ARG A 57 12.102 2.283 -11.500 1.00 21.13 H new ATOM 0 HH11 ARG A 57 13.819 -0.481 -12.871 1.00 42.35 H new ATOM 0 HH12 ARG A 57 12.988 -1.653 -11.843 1.00 42.35 H new ATOM 0 HH21 ARG A 57 11.040 0.770 -10.182 1.00 51.23 H new ATOM 0 HH22 ARG A 57 11.422 -0.949 -10.328 1.00 51.23 H new ATOM 578 N GLY A 58 17.959 4.017 -13.741 1.00 31.53 N ATOM 579 CA GLY A 58 19.227 3.436 -14.140 1.00 63.42 C ATOM 580 C GLY A 58 20.414 4.173 -13.551 1.00 73.42 C ATOM 581 O GLY A 58 21.451 3.571 -13.269 1.00 74.52 O ATOM 0 H GLY A 58 17.921 4.338 -12.774 1.00 31.53 H new ATOM 0 HA2 GLY A 58 19.259 2.392 -13.827 1.00 63.42 H new ATOM 0 HA3 GLY A 58 19.301 3.445 -15.227 1.00 63.42 H new ATOM 585 N LEU A 59 20.264 5.479 -13.366 1.00 54.50 N ATOM 586 CA LEU A 59 21.332 6.301 -12.808 1.00 23.10 C ATOM 587 C LEU A 59 21.854 5.704 -11.505 1.00 64.42 C ATOM 588 O LEU A 59 21.096 5.129 -10.726 1.00 34.21 O ATOM 589 CB LEU A 59 20.833 7.726 -12.565 1.00 11.11 C ATOM 590 CG LEU A 59 21.107 8.733 -13.682 1.00 52.15 C ATOM 591 CD1 LEU A 59 19.834 9.026 -14.461 1.00 14.44 C ATOM 592 CD2 LEU A 59 21.693 10.016 -13.112 1.00 41.42 C ATOM 0 H LEU A 59 19.413 5.992 -13.594 1.00 54.50 H new ATOM 0 HA LEU A 59 22.150 6.327 -13.528 1.00 23.10 H new ATOM 0 HB2 LEU A 59 19.757 7.688 -12.393 1.00 11.11 H new ATOM 0 HB3 LEU A 59 21.290 8.098 -11.648 1.00 11.11 H new ATOM 0 HG LEU A 59 21.835 8.298 -14.366 1.00 52.15 H new ATOM 0 HD11 LEU A 59 20.049 9.745 -15.252 1.00 14.44 H new ATOM 0 HD12 LEU A 59 19.457 8.103 -14.902 1.00 14.44 H new ATOM 0 HD13 LEU A 59 19.083 9.440 -13.788 1.00 14.44 H new ATOM 0 HD21 LEU A 59 21.882 10.721 -13.922 1.00 41.42 H new ATOM 0 HD22 LEU A 59 20.989 10.455 -12.405 1.00 41.42 H new ATOM 0 HD23 LEU A 59 22.629 9.793 -12.600 1.00 41.42 H new ATOM 604 N GLY A 60 23.156 5.846 -11.274 1.00 62.15 N ATOM 605 CA GLY A 60 23.757 5.317 -10.064 1.00 2.20 C ATOM 606 C GLY A 60 24.301 6.408 -9.163 1.00 31.15 C ATOM 607 O GLY A 60 24.004 7.588 -9.355 1.00 24.43 O ATOM 0 H GLY A 60 23.805 6.318 -11.904 1.00 62.15 H new ATOM 0 HA2 GLY A 60 23.015 4.735 -9.518 1.00 2.20 H new ATOM 0 HA3 GLY A 60 24.564 4.634 -10.331 1.00 2.20 H new ATOM 611 N HIS A 61 25.098 6.014 -8.174 1.00 51.13 N ATOM 612 CA HIS A 61 25.684 6.967 -7.238 1.00 54.44 C ATOM 613 C HIS A 61 26.742 7.824 -7.927 1.00 12.23 C ATOM 614 O HIS A 61 26.667 9.052 -7.908 1.00 53.34 O ATOM 615 CB HIS A 61 26.301 6.232 -6.048 1.00 52.33 C ATOM 616 CG HIS A 61 25.640 6.547 -4.742 1.00 32.03 C ATOM 617 ND1 HIS A 61 25.320 7.830 -4.349 1.00 64.25 N ATOM 618 CD2 HIS A 61 25.236 5.736 -3.736 1.00 1.12 C ATOM 619 CE1 HIS A 61 24.751 7.795 -3.158 1.00 75.42 C ATOM 620 NE2 HIS A 61 24.687 6.536 -2.764 1.00 20.43 N ATOM 0 H HIS A 61 25.353 5.042 -8.000 1.00 51.13 H new ATOM 0 HA HIS A 61 24.890 7.621 -6.878 1.00 54.44 H new ATOM 0 HB2 HIS A 61 26.244 5.158 -6.225 1.00 52.33 H new ATOM 0 HB3 HIS A 61 27.358 6.488 -5.982 1.00 52.33 H new ATOM 0 HD2 HIS A 61 25.328 4.660 -3.704 1.00 1.12 H new ATOM 0 HE1 HIS A 61 24.398 8.650 -2.601 1.00 75.42 H new ATOM 0 HE2 HIS A 61 24.294 6.211 -1.881 1.00 20.43 H new ATOM 628 N GLU A 62 27.726 7.167 -8.532 1.00 5.41 N ATOM 629 CA GLU A 62 28.800 7.870 -9.224 1.00 42.33 C ATOM 630 C GLU A 62 28.240 8.788 -10.307 1.00 0.42 C ATOM 631 O GLU A 62 28.880 9.763 -10.700 1.00 61.11 O ATOM 632 CB GLU A 62 29.778 6.870 -9.844 1.00 71.14 C ATOM 633 CG GLU A 62 29.188 6.079 -11.000 1.00 21.43 C ATOM 634 CD GLU A 62 29.465 4.592 -10.890 1.00 64.23 C ATOM 635 OE1 GLU A 62 30.653 4.214 -10.809 1.00 74.44 O ATOM 636 OE2 GLU A 62 28.494 3.807 -10.885 1.00 62.43 O ATOM 0 H GLU A 62 27.802 6.150 -8.557 1.00 5.41 H new ATOM 0 HA GLU A 62 29.330 8.480 -8.493 1.00 42.33 H new ATOM 0 HB2 GLU A 62 30.660 7.406 -10.194 1.00 71.14 H new ATOM 0 HB3 GLU A 62 30.113 6.176 -9.073 1.00 71.14 H new ATOM 0 HG2 GLU A 62 28.111 6.243 -11.035 1.00 21.43 H new ATOM 0 HG3 GLU A 62 29.598 6.453 -11.938 1.00 21.43 H new ATOM 643 N GLU A 63 27.041 8.468 -10.784 1.00 1.53 N ATOM 644 CA GLU A 63 26.396 9.264 -11.822 1.00 35.33 C ATOM 645 C GLU A 63 25.751 10.513 -11.228 1.00 50.00 C ATOM 646 O GLU A 63 25.759 11.581 -11.842 1.00 31.03 O ATOM 647 CB GLU A 63 25.340 8.430 -12.552 1.00 25.02 C ATOM 648 CG GLU A 63 24.707 9.148 -13.732 1.00 32.15 C ATOM 649 CD GLU A 63 25.705 9.458 -14.830 1.00 51.11 C ATOM 650 OE1 GLU A 63 26.649 8.662 -15.017 1.00 54.32 O ATOM 651 OE2 GLU A 63 25.541 10.498 -15.503 1.00 64.51 O ATOM 0 H GLU A 63 26.497 7.665 -10.469 1.00 1.53 H new ATOM 0 HA GLU A 63 27.161 9.574 -12.534 1.00 35.33 H new ATOM 0 HB2 GLU A 63 25.798 7.506 -12.903 1.00 25.02 H new ATOM 0 HB3 GLU A 63 24.558 8.150 -11.846 1.00 25.02 H new ATOM 0 HG2 GLU A 63 23.904 8.533 -14.139 1.00 32.15 H new ATOM 0 HG3 GLU A 63 24.253 10.077 -13.386 1.00 32.15 H new ATOM 658 N LEU A 64 25.193 10.371 -10.031 1.00 10.51 N ATOM 659 CA LEU A 64 24.543 11.488 -9.353 1.00 31.31 C ATOM 660 C LEU A 64 25.562 12.548 -8.950 1.00 43.41 C ATOM 661 O LEU A 64 25.252 13.739 -8.909 1.00 4.32 O ATOM 662 CB LEU A 64 23.791 10.991 -8.117 1.00 11.32 C ATOM 663 CG LEU A 64 22.354 10.524 -8.348 1.00 75.03 C ATOM 664 CD1 LEU A 64 21.746 10.006 -7.054 1.00 72.42 C ATOM 665 CD2 LEU A 64 21.511 11.655 -8.920 1.00 73.41 C ATOM 0 H LEU A 64 25.177 9.494 -9.510 1.00 10.51 H new ATOM 0 HA LEU A 64 23.833 11.939 -10.046 1.00 31.31 H new ATOM 0 HB2 LEU A 64 24.354 10.166 -7.681 1.00 11.32 H new ATOM 0 HB3 LEU A 64 23.777 11.792 -7.378 1.00 11.32 H new ATOM 0 HG LEU A 64 22.370 9.708 -9.070 1.00 75.03 H new ATOM 0 HD11 LEU A 64 20.723 9.678 -7.238 1.00 72.42 H new ATOM 0 HD12 LEU A 64 22.335 9.166 -6.686 1.00 72.42 H new ATOM 0 HD13 LEU A 64 21.743 10.802 -6.309 1.00 72.42 H new ATOM 0 HD21 LEU A 64 20.491 11.305 -9.078 1.00 73.41 H new ATOM 0 HD22 LEU A 64 21.503 12.492 -8.222 1.00 73.41 H new ATOM 0 HD23 LEU A 64 21.934 11.980 -9.870 1.00 73.41 H new ATOM 677 N LYS A 65 26.781 12.109 -8.656 1.00 20.44 N ATOM 678 CA LYS A 65 27.849 13.019 -8.259 1.00 54.34 C ATOM 679 C LYS A 65 28.187 13.985 -9.390 1.00 45.23 C ATOM 680 O LYS A 65 28.423 15.170 -9.156 1.00 2.00 O ATOM 681 CB LYS A 65 29.097 12.230 -7.857 1.00 53.40 C ATOM 682 CG LYS A 65 28.883 11.324 -6.657 1.00 51.20 C ATOM 683 CD LYS A 65 30.200 10.957 -5.994 1.00 72.31 C ATOM 684 CE LYS A 65 30.005 9.906 -4.912 1.00 31.31 C ATOM 685 NZ LYS A 65 30.832 10.191 -3.707 1.00 31.43 N ATOM 0 H LYS A 65 27.054 11.127 -8.685 1.00 20.44 H new ATOM 0 HA LYS A 65 27.501 13.597 -7.402 1.00 54.34 H new ATOM 0 HB2 LYS A 65 29.423 11.626 -8.704 1.00 53.40 H new ATOM 0 HB3 LYS A 65 29.903 12.929 -7.635 1.00 53.40 H new ATOM 0 HG2 LYS A 65 28.237 11.822 -5.934 1.00 51.20 H new ATOM 0 HG3 LYS A 65 28.368 10.417 -6.972 1.00 51.20 H new ATOM 0 HD2 LYS A 65 30.895 10.583 -6.746 1.00 72.31 H new ATOM 0 HD3 LYS A 65 30.651 11.849 -5.559 1.00 72.31 H new ATOM 0 HE2 LYS A 65 28.953 9.866 -4.629 1.00 31.31 H new ATOM 0 HE3 LYS A 65 30.266 8.924 -5.308 1.00 31.31 H new ATOM 0 HZ1 LYS A 65 30.671 9.452 -2.993 1.00 31.43 H new ATOM 0 HZ2 LYS A 65 31.838 10.204 -3.971 1.00 31.43 H new ATOM 0 HZ3 LYS A 65 30.566 11.116 -3.314 1.00 31.43 H new ATOM 699 N GLN A 66 28.208 13.471 -10.616 1.00 23.44 N ATOM 700 CA GLN A 66 28.518 14.289 -11.782 1.00 54.11 C ATOM 701 C GLN A 66 27.277 15.029 -12.272 1.00 4.31 C ATOM 702 O GLN A 66 27.370 15.942 -13.093 1.00 45.44 O ATOM 703 CB GLN A 66 29.084 13.419 -12.906 1.00 1.52 C ATOM 704 CG GLN A 66 30.461 13.857 -13.378 1.00 23.30 C ATOM 705 CD GLN A 66 31.076 12.884 -14.366 1.00 14.35 C ATOM 706 OE1 GLN A 66 31.528 13.277 -15.441 1.00 45.01 O ATOM 707 NE2 GLN A 66 31.095 11.607 -14.005 1.00 34.53 N ATOM 0 H GLN A 66 28.014 12.492 -10.827 1.00 23.44 H new ATOM 0 HA GLN A 66 29.267 15.025 -11.490 1.00 54.11 H new ATOM 0 HB2 GLN A 66 29.138 12.386 -12.563 1.00 1.52 H new ATOM 0 HB3 GLN A 66 28.396 13.438 -13.751 1.00 1.52 H new ATOM 0 HG2 GLN A 66 30.386 14.841 -13.841 1.00 23.30 H new ATOM 0 HG3 GLN A 66 31.121 13.960 -12.516 1.00 23.30 H new ATOM 0 HE21 GLN A 66 30.709 11.326 -13.104 1.00 34.53 H new ATOM 0 HE22 GLN A 66 31.496 10.907 -14.629 1.00 34.53 H new ATOM 716 N LEU A 67 26.117 14.630 -11.763 1.00 50.13 N ATOM 717 CA LEU A 67 24.857 15.256 -12.149 1.00 72.43 C ATOM 718 C LEU A 67 24.748 16.663 -11.572 1.00 1.14 C ATOM 719 O LEU A 67 24.017 17.504 -12.093 1.00 4.42 O ATOM 720 CB LEU A 67 23.677 14.405 -11.676 1.00 54.30 C ATOM 721 CG LEU A 67 22.805 13.796 -12.775 1.00 10.12 C ATOM 722 CD1 LEU A 67 21.616 13.067 -12.170 1.00 34.33 C ATOM 723 CD2 LEU A 67 22.337 14.873 -13.742 1.00 55.14 C ATOM 0 H LEU A 67 26.022 13.876 -11.082 1.00 50.13 H new ATOM 0 HA LEU A 67 24.833 15.327 -13.236 1.00 72.43 H new ATOM 0 HB2 LEU A 67 24.064 13.596 -11.057 1.00 54.30 H new ATOM 0 HB3 LEU A 67 23.044 15.021 -11.037 1.00 54.30 H new ATOM 0 HG LEU A 67 23.404 13.074 -13.329 1.00 10.12 H new ATOM 0 HD11 LEU A 67 21.007 12.640 -12.967 1.00 34.33 H new ATOM 0 HD12 LEU A 67 21.972 12.269 -11.518 1.00 34.33 H new ATOM 0 HD13 LEU A 67 21.016 13.768 -11.591 1.00 34.33 H new ATOM 0 HD21 LEU A 67 21.718 14.422 -14.517 1.00 55.14 H new ATOM 0 HD22 LEU A 67 21.755 15.619 -13.201 1.00 55.14 H new ATOM 0 HD23 LEU A 67 23.202 15.351 -14.201 1.00 55.14 H new ATOM 735 N GLY A 68 25.483 16.913 -10.492 1.00 33.44 N ATOM 736 CA GLY A 68 25.456 18.220 -9.862 1.00 61.12 C ATOM 737 C GLY A 68 24.997 18.159 -8.419 1.00 3.23 C ATOM 738 O GLY A 68 24.592 19.171 -7.846 1.00 42.53 O ATOM 0 H GLY A 68 26.097 16.233 -10.042 1.00 33.44 H new ATOM 0 HA2 GLY A 68 26.452 18.661 -9.905 1.00 61.12 H new ATOM 0 HA3 GLY A 68 24.792 18.877 -10.424 1.00 61.12 H new ATOM 742 N ILE A 69 25.059 16.970 -7.830 1.00 20.15 N ATOM 743 CA ILE A 69 24.646 16.782 -6.444 1.00 71.14 C ATOM 744 C ILE A 69 25.854 16.659 -5.522 1.00 41.12 C ATOM 745 O ILE A 69 26.600 15.682 -5.586 1.00 60.01 O ATOM 746 CB ILE A 69 23.763 15.530 -6.285 1.00 64.32 C ATOM 747 CG1 ILE A 69 22.623 15.550 -7.305 1.00 12.02 C ATOM 748 CG2 ILE A 69 23.214 15.446 -4.869 1.00 72.30 C ATOM 749 CD1 ILE A 69 21.706 14.350 -7.210 1.00 43.32 C ATOM 0 H ILE A 69 25.391 16.122 -8.290 1.00 20.15 H new ATOM 0 HA ILE A 69 24.068 17.663 -6.165 1.00 71.14 H new ATOM 0 HB ILE A 69 24.374 14.646 -6.470 1.00 64.32 H new ATOM 0 HG12 ILE A 69 22.036 16.458 -7.164 1.00 12.02 H new ATOM 0 HG13 ILE A 69 23.045 15.596 -8.309 1.00 12.02 H new ATOM 0 HG21 ILE A 69 22.592 14.556 -4.772 1.00 72.30 H new ATOM 0 HG22 ILE A 69 24.041 15.390 -4.161 1.00 72.30 H new ATOM 0 HG23 ILE A 69 22.615 16.332 -4.658 1.00 72.30 H new ATOM 0 HD11 ILE A 69 20.922 14.431 -7.962 1.00 43.32 H new ATOM 0 HD12 ILE A 69 22.280 13.439 -7.381 1.00 43.32 H new ATOM 0 HD13 ILE A 69 21.255 14.314 -6.218 1.00 43.32 H new ATOM 761 N SER A 70 26.040 17.657 -4.664 1.00 21.45 N ATOM 762 CA SER A 70 27.159 17.662 -3.729 1.00 21.34 C ATOM 763 C SER A 70 26.718 17.176 -2.351 1.00 63.11 C ATOM 764 O SER A 70 27.525 16.669 -1.572 1.00 51.02 O ATOM 765 CB SER A 70 27.754 19.067 -3.620 1.00 10.00 C ATOM 766 OG SER A 70 26.788 19.996 -3.159 1.00 72.43 O ATOM 0 H SER A 70 25.431 18.472 -4.597 1.00 21.45 H new ATOM 0 HA SER A 70 27.921 16.981 -4.109 1.00 21.34 H new ATOM 0 HB2 SER A 70 28.604 19.053 -2.938 1.00 10.00 H new ATOM 0 HB3 SER A 70 28.131 19.382 -4.593 1.00 10.00 H new ATOM 0 HG SER A 70 27.194 20.886 -3.096 1.00 72.43 H new ATOM 772 N ALA A 71 25.432 17.335 -2.058 1.00 52.13 N ATOM 773 CA ALA A 71 24.882 16.912 -0.777 1.00 30.55 C ATOM 774 C ALA A 71 24.803 15.391 -0.688 1.00 51.25 C ATOM 775 O ALA A 71 23.915 14.770 -1.274 1.00 23.22 O ATOM 776 CB ALA A 71 23.507 17.527 -0.563 1.00 32.31 C ATOM 0 H ALA A 71 24.751 17.754 -2.691 1.00 52.13 H new ATOM 0 HA ALA A 71 25.550 17.262 0.010 1.00 30.55 H new ATOM 0 HB1 ALA A 71 23.109 17.202 0.398 1.00 32.31 H new ATOM 0 HB2 ALA A 71 23.589 18.614 -0.573 1.00 32.31 H new ATOM 0 HB3 ALA A 71 22.837 17.206 -1.361 1.00 32.31 H new ATOM 782 N THR A 72 25.738 14.796 0.046 1.00 15.13 N ATOM 783 CA THR A 72 25.775 13.348 0.209 1.00 13.33 C ATOM 784 C THR A 72 24.463 12.826 0.784 1.00 21.12 C ATOM 785 O THR A 72 23.897 11.855 0.283 1.00 4.11 O ATOM 786 CB THR A 72 26.933 12.916 1.128 1.00 61.01 C ATOM 787 OG1 THR A 72 28.147 13.556 0.720 1.00 42.13 O ATOM 788 CG2 THR A 72 27.114 11.406 1.096 1.00 64.11 C ATOM 0 H THR A 72 26.480 15.295 0.537 1.00 15.13 H new ATOM 0 HA THR A 72 25.929 12.922 -0.782 1.00 13.33 H new ATOM 0 HB THR A 72 26.690 13.215 2.148 1.00 61.01 H new ATOM 0 HG1 THR A 72 28.878 13.277 1.310 1.00 42.13 H new ATOM 0 HG21 THR A 72 27.937 11.124 1.752 1.00 64.11 H new ATOM 0 HG22 THR A 72 26.198 10.922 1.435 1.00 64.11 H new ATOM 0 HG23 THR A 72 27.337 11.088 0.078 1.00 64.11 H new ATOM 796 N GLY A 73 23.984 13.477 1.840 1.00 54.23 N ATOM 797 CA GLY A 73 22.741 13.064 2.465 1.00 60.51 C ATOM 798 C GLY A 73 21.563 13.129 1.513 1.00 22.30 C ATOM 799 O GLY A 73 20.584 12.399 1.674 1.00 65.22 O ATOM 0 H GLY A 73 24.435 14.283 2.274 1.00 54.23 H new ATOM 0 HA2 GLY A 73 22.847 12.045 2.838 1.00 60.51 H new ATOM 0 HA3 GLY A 73 22.543 13.700 3.327 1.00 60.51 H new ATOM 803 N HIS A 74 21.655 14.006 0.519 1.00 5.50 N ATOM 804 CA HIS A 74 20.588 14.165 -0.462 1.00 40.23 C ATOM 805 C HIS A 74 20.691 13.104 -1.553 1.00 70.15 C ATOM 806 O HIS A 74 19.691 12.501 -1.942 1.00 73.43 O ATOM 807 CB HIS A 74 20.642 15.561 -1.085 1.00 23.40 C ATOM 808 CG HIS A 74 20.398 16.665 -0.103 1.00 32.31 C ATOM 809 ND1 HIS A 74 20.450 18.000 -0.443 1.00 73.14 N ATOM 810 CD2 HIS A 74 20.097 16.626 1.216 1.00 35.31 C ATOM 811 CE1 HIS A 74 20.193 18.734 0.624 1.00 12.41 C ATOM 812 NE2 HIS A 74 19.975 17.925 1.644 1.00 35.45 N ATOM 0 H HIS A 74 22.458 14.618 0.372 1.00 5.50 H new ATOM 0 HA HIS A 74 19.635 14.042 0.052 1.00 40.23 H new ATOM 0 HB2 HIS A 74 21.618 15.706 -1.547 1.00 23.40 H new ATOM 0 HB3 HIS A 74 19.900 15.624 -1.881 1.00 23.40 H new ATOM 0 HD2 HIS A 74 19.975 15.739 1.819 1.00 35.31 H new ATOM 0 HE1 HIS A 74 20.166 19.813 0.657 1.00 12.41 H new ATOM 0 HE2 HIS A 74 19.752 18.217 2.595 1.00 35.45 H new ATOM 820 N ARG A 75 21.906 12.882 -2.044 1.00 2.03 N ATOM 821 CA ARG A 75 22.139 11.895 -3.091 1.00 40.33 C ATOM 822 C ARG A 75 21.629 10.521 -2.667 1.00 1.11 C ATOM 823 O ARG A 75 20.877 9.874 -3.395 1.00 71.44 O ATOM 824 CB ARG A 75 23.630 11.817 -3.426 1.00 32.05 C ATOM 825 CG ARG A 75 23.931 11.022 -4.686 1.00 15.04 C ATOM 826 CD ARG A 75 25.383 11.176 -5.108 1.00 23.21 C ATOM 827 NE ARG A 75 26.306 10.832 -4.029 1.00 41.13 N ATOM 828 CZ ARG A 75 26.803 11.721 -3.176 1.00 33.31 C ATOM 829 NH1 ARG A 75 26.466 12.999 -3.275 1.00 5.52 N ATOM 830 NH2 ARG A 75 27.637 11.331 -2.221 1.00 21.33 N ATOM 0 H ARG A 75 22.744 13.373 -1.733 1.00 2.03 H new ATOM 0 HA ARG A 75 21.590 12.209 -3.979 1.00 40.33 H new ATOM 0 HB2 ARG A 75 24.021 12.828 -3.542 1.00 32.05 H new ATOM 0 HB3 ARG A 75 24.159 11.365 -2.587 1.00 32.05 H new ATOM 0 HG2 ARG A 75 23.711 9.968 -4.514 1.00 15.04 H new ATOM 0 HG3 ARG A 75 23.279 11.356 -5.493 1.00 15.04 H new ATOM 0 HD2 ARG A 75 25.580 10.539 -5.970 1.00 23.21 H new ATOM 0 HD3 ARG A 75 25.562 12.204 -5.424 1.00 23.21 H new ATOM 0 HE ARG A 75 26.584 9.856 -3.925 1.00 41.13 H new ATOM 0 HH11 ARG A 75 25.824 13.302 -4.007 1.00 5.52 H new ATOM 0 HH12 ARG A 75 26.849 13.680 -2.619 1.00 5.52 H new ATOM 0 HH21 ARG A 75 27.897 10.348 -2.141 1.00 21.33 H new ATOM 0 HH22 ARG A 75 28.018 12.014 -1.566 1.00 21.33 H new ATOM 844 N LYS A 76 22.044 10.081 -1.484 1.00 0.43 N ATOM 845 CA LYS A 76 21.630 8.785 -0.961 1.00 32.05 C ATOM 846 C LYS A 76 20.131 8.767 -0.675 1.00 65.14 C ATOM 847 O LYS A 76 19.531 7.702 -0.529 1.00 52.30 O ATOM 848 CB LYS A 76 22.407 8.455 0.316 1.00 13.31 C ATOM 849 CG LYS A 76 23.914 8.481 0.134 1.00 24.32 C ATOM 850 CD LYS A 76 24.637 8.516 1.471 1.00 72.45 C ATOM 851 CE LYS A 76 24.315 7.289 2.311 1.00 55.34 C ATOM 852 NZ LYS A 76 25.534 6.493 2.621 1.00 43.31 N ATOM 0 H LYS A 76 22.667 10.604 -0.869 1.00 0.43 H new ATOM 0 HA LYS A 76 21.847 8.030 -1.717 1.00 32.05 H new ATOM 0 HB2 LYS A 76 22.131 9.167 1.094 1.00 13.31 H new ATOM 0 HB3 LYS A 76 22.109 7.467 0.668 1.00 13.31 H new ATOM 0 HG2 LYS A 76 24.229 7.602 -0.428 1.00 24.32 H new ATOM 0 HG3 LYS A 76 24.195 9.354 -0.456 1.00 24.32 H new ATOM 0 HD2 LYS A 76 25.713 8.571 1.303 1.00 72.45 H new ATOM 0 HD3 LYS A 76 24.353 9.416 2.016 1.00 72.45 H new ATOM 0 HE2 LYS A 76 23.839 7.600 3.241 1.00 55.34 H new ATOM 0 HE3 LYS A 76 23.598 6.663 1.780 1.00 55.34 H new ATOM 0 HZ1 LYS A 76 25.272 5.666 3.195 1.00 43.31 H new ATOM 0 HZ2 LYS A 76 25.975 6.174 1.735 1.00 43.31 H new ATOM 0 HZ3 LYS A 76 26.208 7.082 3.151 1.00 43.31 H new ATOM 866 N ARG A 77 19.534 9.952 -0.599 1.00 71.52 N ATOM 867 CA ARG A 77 18.106 10.071 -0.332 1.00 34.00 C ATOM 868 C ARG A 77 17.291 9.765 -1.585 1.00 54.53 C ATOM 869 O ARG A 77 16.131 9.359 -1.500 1.00 3.32 O ATOM 870 CB ARG A 77 17.776 11.476 0.174 1.00 54.40 C ATOM 871 CG ARG A 77 16.402 11.586 0.816 1.00 23.32 C ATOM 872 CD ARG A 77 16.338 12.743 1.801 1.00 63.22 C ATOM 873 NE ARG A 77 15.222 12.607 2.733 1.00 41.21 N ATOM 874 CZ ARG A 77 15.185 11.708 3.709 1.00 22.54 C ATOM 875 NH1 ARG A 77 16.198 10.869 3.881 1.00 75.40 N ATOM 876 NH2 ARG A 77 14.134 11.646 4.517 1.00 3.02 N ATOM 0 H ARG A 77 20.017 10.843 -0.718 1.00 71.52 H new ATOM 0 HA ARG A 77 17.844 9.344 0.437 1.00 34.00 H new ATOM 0 HB2 ARG A 77 18.532 11.779 0.899 1.00 54.40 H new ATOM 0 HB3 ARG A 77 17.835 12.176 -0.659 1.00 54.40 H new ATOM 0 HG2 ARG A 77 15.647 11.724 0.042 1.00 23.32 H new ATOM 0 HG3 ARG A 77 16.164 10.655 1.331 1.00 23.32 H new ATOM 0 HD2 ARG A 77 17.272 12.796 2.360 1.00 63.22 H new ATOM 0 HD3 ARG A 77 16.241 13.680 1.253 1.00 63.22 H new ATOM 0 HE ARG A 77 14.427 13.238 2.628 1.00 41.21 H new ATOM 0 HH11 ARG A 77 17.008 10.914 3.263 1.00 75.40 H new ATOM 0 HH12 ARG A 77 16.167 10.179 4.632 1.00 75.40 H new ATOM 0 HH21 ARG A 77 13.353 12.290 4.388 1.00 3.02 H new ATOM 0 HH22 ARG A 77 14.107 10.955 5.266 1.00 3.02 H new ATOM 890 N ILE A 78 17.904 9.964 -2.747 1.00 4.22 N ATOM 891 CA ILE A 78 17.236 9.709 -4.017 1.00 0.51 C ATOM 892 C ILE A 78 17.351 8.242 -4.414 1.00 65.22 C ATOM 893 O ILE A 78 16.346 7.568 -4.641 1.00 71.42 O ATOM 894 CB ILE A 78 17.818 10.582 -5.144 1.00 42.24 C ATOM 895 CG1 ILE A 78 17.584 12.064 -4.845 1.00 14.22 C ATOM 896 CG2 ILE A 78 17.200 10.202 -6.481 1.00 53.14 C ATOM 897 CD1 ILE A 78 18.861 12.858 -4.684 1.00 22.20 C ATOM 0 H ILE A 78 18.863 10.301 -2.835 1.00 4.22 H new ATOM 0 HA ILE A 78 16.185 9.963 -3.878 1.00 0.51 H new ATOM 0 HB ILE A 78 18.893 10.408 -5.200 1.00 42.24 H new ATOM 0 HG12 ILE A 78 16.994 12.500 -5.651 1.00 14.22 H new ATOM 0 HG13 ILE A 78 16.993 12.153 -3.933 1.00 14.22 H new ATOM 0 HG21 ILE A 78 17.621 10.828 -7.268 1.00 53.14 H new ATOM 0 HG22 ILE A 78 17.414 9.155 -6.696 1.00 53.14 H new ATOM 0 HG23 ILE A 78 16.121 10.350 -6.438 1.00 53.14 H new ATOM 0 HD11 ILE A 78 18.618 13.900 -4.474 1.00 22.20 H new ATOM 0 HD12 ILE A 78 19.443 12.448 -3.859 1.00 22.20 H new ATOM 0 HD13 ILE A 78 19.444 12.800 -5.603 1.00 22.20 H new ATOM 909 N LEU A 79 18.584 7.752 -4.495 1.00 35.43 N ATOM 910 CA LEU A 79 18.832 6.362 -4.863 1.00 34.03 C ATOM 911 C LEU A 79 18.073 5.411 -3.942 1.00 51.24 C ATOM 912 O LEU A 79 17.613 4.352 -4.370 1.00 44.22 O ATOM 913 CB LEU A 79 20.330 6.058 -4.806 1.00 13.35 C ATOM 914 CG LEU A 79 21.174 6.627 -5.947 1.00 31.04 C ATOM 915 CD1 LEU A 79 22.565 6.990 -5.452 1.00 2.35 C ATOM 916 CD2 LEU A 79 21.257 5.632 -7.095 1.00 44.32 C ATOM 0 H LEU A 79 19.427 8.296 -4.311 1.00 35.43 H new ATOM 0 HA LEU A 79 18.476 6.213 -5.882 1.00 34.03 H new ATOM 0 HB2 LEU A 79 20.723 6.441 -3.864 1.00 13.35 H new ATOM 0 HB3 LEU A 79 20.460 4.976 -4.789 1.00 13.35 H new ATOM 0 HG LEU A 79 20.693 7.534 -6.313 1.00 31.04 H new ATOM 0 HD11 LEU A 79 23.151 7.393 -6.278 1.00 2.35 H new ATOM 0 HD12 LEU A 79 22.487 7.738 -4.663 1.00 2.35 H new ATOM 0 HD13 LEU A 79 23.056 6.099 -5.060 1.00 2.35 H new ATOM 0 HD21 LEU A 79 21.861 6.053 -7.898 1.00 44.32 H new ATOM 0 HD22 LEU A 79 21.715 4.708 -6.743 1.00 44.32 H new ATOM 0 HD23 LEU A 79 20.254 5.421 -7.467 1.00 44.32 H new ATOM 928 N ARG A 80 17.944 5.798 -2.677 1.00 71.44 N ATOM 929 CA ARG A 80 17.240 4.980 -1.697 1.00 11.12 C ATOM 930 C ARG A 80 15.772 4.817 -2.079 1.00 34.12 C ATOM 931 O ARG A 80 15.103 3.884 -1.632 1.00 13.01 O ATOM 932 CB ARG A 80 17.349 5.607 -0.306 1.00 3.13 C ATOM 933 CG ARG A 80 16.616 4.827 0.773 1.00 23.14 C ATOM 934 CD ARG A 80 15.396 5.583 1.276 1.00 62.12 C ATOM 935 NE ARG A 80 15.711 6.428 2.425 1.00 74.14 N ATOM 936 CZ ARG A 80 15.948 5.954 3.643 1.00 62.34 C ATOM 937 NH1 ARG A 80 15.908 4.648 3.869 1.00 74.02 N ATOM 938 NH2 ARG A 80 16.228 6.786 4.637 1.00 15.42 N ATOM 0 H ARG A 80 18.318 6.672 -2.307 1.00 71.44 H new ATOM 0 HA ARG A 80 17.705 3.994 -1.682 1.00 11.12 H new ATOM 0 HB2 ARG A 80 18.402 5.686 -0.034 1.00 3.13 H new ATOM 0 HB3 ARG A 80 16.952 6.622 -0.342 1.00 3.13 H new ATOM 0 HG2 ARG A 80 16.308 3.859 0.378 1.00 23.14 H new ATOM 0 HG3 ARG A 80 17.292 4.631 1.605 1.00 23.14 H new ATOM 0 HD2 ARG A 80 14.995 6.200 0.472 1.00 62.12 H new ATOM 0 HD3 ARG A 80 14.617 4.872 1.552 1.00 62.12 H new ATOM 0 HE ARG A 80 15.751 7.437 2.284 1.00 74.14 H new ATOM 0 HH11 ARG A 80 15.695 4.005 3.107 1.00 74.02 H new ATOM 0 HH12 ARG A 80 16.090 4.287 4.805 1.00 74.02 H new ATOM 0 HH21 ARG A 80 16.262 7.791 4.467 1.00 15.42 H new ATOM 0 HH22 ARG A 80 16.410 6.421 5.572 1.00 15.42 H new ATOM 952 N LEU A 81 15.276 5.730 -2.907 1.00 22.21 N ATOM 953 CA LEU A 81 13.887 5.688 -3.349 1.00 73.12 C ATOM 954 C LEU A 81 13.763 4.970 -4.689 1.00 61.41 C ATOM 955 O LEU A 81 12.756 4.317 -4.965 1.00 74.12 O ATOM 956 CB LEU A 81 13.324 7.106 -3.464 1.00 65.10 C ATOM 957 CG LEU A 81 11.825 7.213 -3.741 1.00 75.21 C ATOM 958 CD1 LEU A 81 11.052 7.377 -2.441 1.00 70.05 C ATOM 959 CD2 LEU A 81 11.538 8.372 -4.684 1.00 53.13 C ATOM 0 H LEU A 81 15.815 6.508 -3.286 1.00 22.21 H new ATOM 0 HA LEU A 81 13.312 5.134 -2.606 1.00 73.12 H new ATOM 0 HB2 LEU A 81 13.541 7.637 -2.537 1.00 65.10 H new ATOM 0 HB3 LEU A 81 13.858 7.624 -4.261 1.00 65.10 H new ATOM 0 HG LEU A 81 11.497 6.291 -4.221 1.00 75.21 H new ATOM 0 HD11 LEU A 81 9.986 7.452 -2.658 1.00 70.05 H new ATOM 0 HD12 LEU A 81 11.232 6.514 -1.799 1.00 70.05 H new ATOM 0 HD13 LEU A 81 11.383 8.283 -1.933 1.00 70.05 H new ATOM 0 HD21 LEU A 81 10.466 8.433 -4.870 1.00 53.13 H new ATOM 0 HD22 LEU A 81 11.881 9.303 -4.232 1.00 53.13 H new ATOM 0 HD23 LEU A 81 12.061 8.212 -5.627 1.00 53.13 H new ATOM 971 N LEU A 82 14.794 5.092 -5.517 1.00 44.24 N ATOM 972 CA LEU A 82 14.803 4.453 -6.828 1.00 71.55 C ATOM 973 C LEU A 82 14.673 2.938 -6.697 1.00 4.54 C ATOM 974 O LEU A 82 13.994 2.293 -7.494 1.00 63.13 O ATOM 975 CB LEU A 82 16.088 4.802 -7.580 1.00 45.30 C ATOM 976 CG LEU A 82 15.959 4.955 -9.096 1.00 64.10 C ATOM 977 CD1 LEU A 82 17.274 5.425 -9.699 1.00 71.01 C ATOM 978 CD2 LEU A 82 15.519 3.643 -9.728 1.00 64.45 C ATOM 0 H LEU A 82 15.635 5.628 -5.304 1.00 44.24 H new ATOM 0 HA LEU A 82 13.947 4.826 -7.391 1.00 71.55 H new ATOM 0 HB2 LEU A 82 16.481 5.734 -7.173 1.00 45.30 H new ATOM 0 HB3 LEU A 82 16.827 4.027 -7.375 1.00 45.30 H new ATOM 0 HG LEU A 82 15.199 5.708 -9.303 1.00 64.10 H new ATOM 0 HD11 LEU A 82 17.163 5.528 -10.778 1.00 71.01 H new ATOM 0 HD12 LEU A 82 17.548 6.388 -9.269 1.00 71.01 H new ATOM 0 HD13 LEU A 82 18.055 4.696 -9.483 1.00 71.01 H new ATOM 0 HD21 LEU A 82 15.432 3.770 -10.807 1.00 64.45 H new ATOM 0 HD22 LEU A 82 16.256 2.870 -9.512 1.00 64.45 H new ATOM 0 HD23 LEU A 82 14.553 3.348 -9.319 1.00 64.45 H new ATOM 990 N GLN A 83 15.328 2.380 -5.683 1.00 74.24 N ATOM 991 CA GLN A 83 15.284 0.942 -5.447 1.00 32.33 C ATOM 992 C GLN A 83 13.868 0.489 -5.105 1.00 50.11 C ATOM 993 O GLN A 83 13.353 -0.468 -5.685 1.00 0.41 O ATOM 994 CB GLN A 83 16.241 0.560 -4.316 1.00 14.32 C ATOM 995 CG GLN A 83 17.672 0.340 -4.778 1.00 71.23 C ATOM 996 CD GLN A 83 18.692 0.874 -3.792 1.00 64.55 C ATOM 997 OE1 GLN A 83 18.477 1.905 -3.156 1.00 1.23 O ATOM 998 NE2 GLN A 83 19.812 0.172 -3.661 1.00 21.10 N ATOM 0 H GLN A 83 15.894 2.901 -5.013 1.00 74.24 H new ATOM 0 HA GLN A 83 15.595 0.440 -6.363 1.00 32.33 H new ATOM 0 HB2 GLN A 83 16.229 1.345 -3.560 1.00 14.32 H new ATOM 0 HB3 GLN A 83 15.879 -0.349 -3.837 1.00 14.32 H new ATOM 0 HG2 GLN A 83 17.841 -0.726 -4.928 1.00 71.23 H new ATOM 0 HG3 GLN A 83 17.817 0.825 -5.743 1.00 71.23 H new ATOM 0 HE21 GLN A 83 19.948 -0.678 -4.209 1.00 21.10 H new ATOM 0 HE22 GLN A 83 20.536 0.483 -3.013 1.00 21.10 H new