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=-0.95) USER MOD Single : A 35 THR OG1 : rot -101:sc= 0.638 USER MOD Single : A 37 HIS : no HD1:sc= -0.0879 X(o=-0.088,f=-0.011) USER MOD Single : A 40 GLN : amide:sc= -0.554 K(o=-0.55,f=-3.2!) USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot -162:sc= 0.0326 USER MOD Single : A 48 HIS : no HD1:sc= -1.12 K(o=-1.1,f=-1.9) USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 61 HIS : no HD1:sc= -3.97! X(o=-4!,f=-4.4) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 GLN : amide:sc= -0.0402 K(o=-0.04,f=-1.1) USER MOD Single : A 70 SER OG : rot 180:sc= 0 USER MOD Single : A 72 THR OG1 : rot 180:sc= -0.0659 USER MOD Single : A 74 HIS : no HD1:sc= -0.489 K(o=-0.49,f=-1.3) USER MOD Single : A 76 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 83 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 69 N GLN A 25 6.214 4.082 -14.959 1.00 25.21 N ATOM 70 CA GLN A 25 7.413 4.447 -15.704 1.00 43.41 C ATOM 71 C GLN A 25 7.284 5.850 -16.289 1.00 72.25 C ATOM 72 O GLN A 25 8.273 6.571 -16.422 1.00 55.25 O ATOM 73 CB GLN A 25 7.672 3.437 -16.823 1.00 31.21 C ATOM 74 CG GLN A 25 6.463 3.190 -17.711 1.00 20.31 C ATOM 75 CD GLN A 25 6.811 2.421 -18.970 1.00 45.34 C ATOM 76 OE1 GLN A 25 7.956 2.011 -19.165 1.00 1.05 O ATOM 77 NE2 GLN A 25 5.823 2.222 -19.835 1.00 25.11 N ATOM 0 HA GLN A 25 8.256 4.437 -15.013 1.00 43.41 H new ATOM 0 HB2 GLN A 25 8.498 3.793 -17.439 1.00 31.21 H new ATOM 0 HB3 GLN A 25 7.988 2.492 -16.382 1.00 31.21 H new ATOM 0 HG2 GLN A 25 5.711 2.637 -17.148 1.00 20.31 H new ATOM 0 HG3 GLN A 25 6.017 4.146 -17.985 1.00 20.31 H new ATOM 0 HE21 GLN A 25 4.889 2.579 -19.633 1.00 25.11 H new ATOM 0 HE22 GLN A 25 5.998 1.712 -20.701 1.00 25.11 H new ATOM 86 N ASP A 26 6.059 6.229 -16.638 1.00 4.22 N ATOM 87 CA ASP A 26 5.800 7.546 -17.209 1.00 23.14 C ATOM 88 C ASP A 26 5.496 8.563 -16.113 1.00 72.20 C ATOM 89 O ASP A 26 4.518 9.308 -16.197 1.00 25.22 O ATOM 90 CB ASP A 26 4.634 7.477 -18.196 1.00 22.11 C ATOM 91 CG ASP A 26 4.780 8.468 -19.334 1.00 72.31 C ATOM 92 OD1 ASP A 26 4.403 9.643 -19.149 1.00 14.45 O ATOM 93 OD2 ASP A 26 5.270 8.067 -20.411 1.00 2.22 O ATOM 0 H ASP A 26 5.230 5.643 -16.536 1.00 4.22 H new ATOM 0 HA ASP A 26 6.696 7.868 -17.740 1.00 23.14 H new ATOM 0 HB2 ASP A 26 4.565 6.468 -18.603 1.00 22.11 H new ATOM 0 HB3 ASP A 26 3.701 7.671 -17.666 1.00 22.11 H new ATOM 98 N LEU A 27 6.338 8.588 -15.086 1.00 33.32 N ATOM 99 CA LEU A 27 6.159 9.513 -13.972 1.00 35.30 C ATOM 100 C LEU A 27 7.145 10.672 -14.063 1.00 40.52 C ATOM 101 O LEU A 27 8.359 10.474 -14.002 1.00 54.43 O ATOM 102 CB LEU A 27 6.337 8.780 -12.641 1.00 72.01 C ATOM 103 CG LEU A 27 6.469 9.664 -11.401 1.00 14.15 C ATOM 104 CD1 LEU A 27 5.260 9.495 -10.493 1.00 72.34 C ATOM 105 CD2 LEU A 27 7.751 9.340 -10.649 1.00 5.43 C ATOM 0 H LEU A 27 7.151 7.978 -15.001 1.00 33.32 H new ATOM 0 HA LEU A 27 5.148 9.916 -14.025 1.00 35.30 H new ATOM 0 HB2 LEU A 27 5.486 8.114 -12.499 1.00 72.01 H new ATOM 0 HB3 LEU A 27 7.225 8.152 -12.711 1.00 72.01 H new ATOM 0 HG LEU A 27 6.513 10.704 -11.724 1.00 14.15 H new ATOM 0 HD11 LEU A 27 5.372 10.132 -9.616 1.00 72.34 H new ATOM 0 HD12 LEU A 27 4.357 9.777 -11.034 1.00 72.34 H new ATOM 0 HD13 LEU A 27 5.184 8.454 -10.178 1.00 72.34 H new ATOM 0 HD21 LEU A 27 7.828 9.979 -9.769 1.00 5.43 H new ATOM 0 HD22 LEU A 27 7.737 8.295 -10.339 1.00 5.43 H new ATOM 0 HD23 LEU A 27 8.608 9.513 -11.300 1.00 5.43 H new ATOM 117 N ASP A 28 6.616 11.882 -14.207 1.00 51.43 N ATOM 118 CA ASP A 28 7.450 13.075 -14.303 1.00 54.04 C ATOM 119 C ASP A 28 8.524 13.075 -13.221 1.00 2.53 C ATOM 120 O ASP A 28 8.245 12.793 -12.055 1.00 53.41 O ATOM 121 CB ASP A 28 6.590 14.335 -14.187 1.00 21.22 C ATOM 122 CG ASP A 28 7.098 15.465 -15.060 1.00 5.33 C ATOM 123 OD1 ASP A 28 6.836 15.436 -16.280 1.00 10.20 O ATOM 124 OD2 ASP A 28 7.760 16.379 -14.523 1.00 34.25 O ATOM 0 H ASP A 28 5.614 12.063 -14.260 1.00 51.43 H new ATOM 0 HA ASP A 28 7.941 13.068 -15.276 1.00 54.04 H new ATOM 0 HB2 ASP A 28 5.563 14.098 -14.466 1.00 21.22 H new ATOM 0 HB3 ASP A 28 6.570 14.663 -13.148 1.00 21.22 H new ATOM 129 N ILE A 29 9.753 13.393 -13.614 1.00 60.21 N ATOM 130 CA ILE A 29 10.869 13.430 -12.677 1.00 70.41 C ATOM 131 C ILE A 29 10.604 14.416 -11.545 1.00 12.10 C ATOM 132 O ILE A 29 11.214 14.332 -10.479 1.00 55.13 O ATOM 133 CB ILE A 29 12.183 13.815 -13.382 1.00 1.13 C ATOM 134 CG1 ILE A 29 13.364 13.674 -12.419 1.00 12.33 C ATOM 135 CG2 ILE A 29 12.098 15.235 -13.920 1.00 44.43 C ATOM 136 CD1 ILE A 29 13.525 12.278 -11.860 1.00 34.11 C ATOM 0 H ILE A 29 10.001 13.629 -14.575 1.00 60.21 H new ATOM 0 HA ILE A 29 10.968 12.426 -12.265 1.00 70.41 H new ATOM 0 HB ILE A 29 12.340 13.138 -14.221 1.00 1.13 H new ATOM 0 HG12 ILE A 29 14.280 13.957 -12.937 1.00 12.33 H new ATOM 0 HG13 ILE A 29 13.235 14.374 -11.594 1.00 12.33 H new ATOM 0 HG21 ILE A 29 13.034 15.493 -14.416 1.00 44.43 H new ATOM 0 HG22 ILE A 29 11.278 15.305 -14.634 1.00 44.43 H new ATOM 0 HG23 ILE A 29 11.921 15.926 -13.096 1.00 44.43 H new ATOM 0 HD11 ILE A 29 14.381 12.253 -11.186 1.00 34.11 H new ATOM 0 HD12 ILE A 29 12.624 11.999 -11.313 1.00 34.11 H new ATOM 0 HD13 ILE A 29 13.686 11.575 -12.677 1.00 34.11 H new ATOM 148 N ALA A 30 9.689 15.350 -11.783 1.00 74.13 N ATOM 149 CA ALA A 30 9.339 16.350 -10.782 1.00 44.34 C ATOM 150 C ALA A 30 8.470 15.748 -9.684 1.00 74.03 C ATOM 151 O ALA A 30 8.574 16.127 -8.518 1.00 20.14 O ATOM 152 CB ALA A 30 8.628 17.526 -11.437 1.00 22.53 C ATOM 0 H ALA A 30 9.177 15.435 -12.661 1.00 74.13 H new ATOM 0 HA ALA A 30 10.261 16.707 -10.323 1.00 44.34 H new ATOM 0 HB1 ALA A 30 8.372 18.265 -10.678 1.00 22.53 H new ATOM 0 HB2 ALA A 30 9.284 17.980 -12.179 1.00 22.53 H new ATOM 0 HB3 ALA A 30 7.718 17.176 -11.923 1.00 22.53 H new ATOM 158 N VAL A 31 7.610 14.808 -10.065 1.00 64.20 N ATOM 159 CA VAL A 31 6.722 14.153 -9.112 1.00 63.43 C ATOM 160 C VAL A 31 7.484 13.154 -8.248 1.00 41.10 C ATOM 161 O VAL A 31 7.069 12.840 -7.133 1.00 32.24 O ATOM 162 CB VAL A 31 5.571 13.422 -9.829 1.00 25.51 C ATOM 163 CG1 VAL A 31 4.743 12.624 -8.833 1.00 64.31 C ATOM 164 CG2 VAL A 31 4.701 14.413 -10.586 1.00 34.12 C ATOM 0 H VAL A 31 7.510 14.483 -11.027 1.00 64.20 H new ATOM 0 HA VAL A 31 6.306 14.935 -8.477 1.00 63.43 H new ATOM 0 HB VAL A 31 5.999 12.725 -10.550 1.00 25.51 H new ATOM 0 HG11 VAL A 31 3.935 12.114 -9.357 1.00 64.31 H new ATOM 0 HG12 VAL A 31 5.377 11.887 -8.340 1.00 64.31 H new ATOM 0 HG13 VAL A 31 4.323 13.298 -8.086 1.00 64.31 H new ATOM 0 HG21 VAL A 31 3.893 13.880 -11.087 1.00 34.12 H new ATOM 0 HG22 VAL A 31 4.280 15.136 -9.887 1.00 34.12 H new ATOM 0 HG23 VAL A 31 5.305 14.935 -11.328 1.00 34.12 H new ATOM 174 N TRP A 32 8.600 12.659 -8.770 1.00 44.41 N ATOM 175 CA TRP A 32 9.421 11.696 -8.045 1.00 64.15 C ATOM 176 C TRP A 32 10.226 12.383 -6.948 1.00 1.11 C ATOM 177 O TRP A 32 10.177 11.982 -5.784 1.00 73.13 O ATOM 178 CB TRP A 32 10.364 10.971 -9.008 1.00 55.53 C ATOM 179 CG TRP A 32 11.014 9.763 -8.406 1.00 42.10 C ATOM 180 CD1 TRP A 32 10.387 8.654 -7.915 1.00 62.41 C ATOM 181 CD2 TRP A 32 12.418 9.544 -8.229 1.00 41.25 C ATOM 182 NE1 TRP A 32 11.317 7.758 -7.444 1.00 12.10 N ATOM 183 CE2 TRP A 32 12.570 8.280 -7.626 1.00 51.31 C ATOM 184 CE3 TRP A 32 13.562 10.291 -8.524 1.00 55.42 C ATOM 185 CZ2 TRP A 32 13.819 7.751 -7.312 1.00 72.02 C ATOM 186 CZ3 TRP A 32 14.800 9.765 -8.212 1.00 23.33 C ATOM 187 CH2 TRP A 32 14.921 8.504 -7.612 1.00 3.33 C ATOM 0 H TRP A 32 8.957 12.908 -9.692 1.00 44.41 H new ATOM 0 HA TRP A 32 8.757 10.968 -7.580 1.00 64.15 H new ATOM 0 HB2 TRP A 32 9.806 10.670 -9.894 1.00 55.53 H new ATOM 0 HB3 TRP A 32 11.138 11.664 -9.338 1.00 55.53 H new ATOM 0 HD1 TRP A 32 9.318 8.503 -7.899 1.00 62.41 H new ATOM 0 HE1 TRP A 32 11.108 6.851 -7.027 1.00 12.10 H new ATOM 0 HE3 TRP A 32 13.479 11.263 -8.988 1.00 55.42 H new ATOM 0 HZ2 TRP A 32 13.914 6.780 -6.848 1.00 72.02 H new ATOM 0 HZ3 TRP A 32 15.690 10.335 -8.434 1.00 23.33 H new ATOM 0 HH2 TRP A 32 15.904 8.119 -7.382 1.00 3.33 H new ATOM 198 N LEU A 33 10.966 13.420 -7.324 1.00 65.11 N ATOM 199 CA LEU A 33 11.782 14.164 -6.370 1.00 63.44 C ATOM 200 C LEU A 33 10.906 14.970 -5.417 1.00 4.00 C ATOM 201 O LEU A 33 11.325 15.309 -4.310 1.00 72.34 O ATOM 202 CB LEU A 33 12.744 15.096 -7.110 1.00 33.12 C ATOM 203 CG LEU A 33 14.020 14.451 -7.652 1.00 53.11 C ATOM 204 CD1 LEU A 33 14.392 15.054 -8.998 1.00 3.34 C ATOM 205 CD2 LEU A 33 15.162 14.611 -6.659 1.00 53.22 C ATOM 0 H LEU A 33 11.018 13.765 -8.282 1.00 65.11 H new ATOM 0 HA LEU A 33 12.359 13.447 -5.785 1.00 63.44 H new ATOM 0 HB2 LEU A 33 12.208 15.551 -7.943 1.00 33.12 H new ATOM 0 HB3 LEU A 33 13.027 15.903 -6.435 1.00 33.12 H new ATOM 0 HG LEU A 33 13.835 13.386 -7.793 1.00 53.11 H new ATOM 0 HD11 LEU A 33 15.302 14.583 -9.369 1.00 3.34 H new ATOM 0 HD12 LEU A 33 13.582 14.887 -9.708 1.00 3.34 H new ATOM 0 HD13 LEU A 33 14.558 16.125 -8.883 1.00 3.34 H new ATOM 0 HD21 LEU A 33 16.062 14.146 -7.061 1.00 53.22 H new ATOM 0 HD22 LEU A 33 15.348 15.671 -6.486 1.00 53.22 H new ATOM 0 HD23 LEU A 33 14.895 14.131 -5.718 1.00 53.22 H new ATOM 217 N ALA A 34 9.688 15.272 -5.854 1.00 1.35 N ATOM 218 CA ALA A 34 8.752 16.035 -5.037 1.00 74.14 C ATOM 219 C ALA A 34 8.401 15.284 -3.757 1.00 42.03 C ATOM 220 O ALA A 34 7.913 15.874 -2.792 1.00 61.55 O ATOM 221 CB ALA A 34 7.491 16.345 -5.831 1.00 42.42 C ATOM 0 H ALA A 34 9.326 15.000 -6.768 1.00 1.35 H new ATOM 0 HA ALA A 34 9.233 16.972 -4.757 1.00 74.14 H new ATOM 0 HB1 ALA A 34 6.801 16.915 -5.209 1.00 42.42 H new ATOM 0 HB2 ALA A 34 7.751 16.929 -6.714 1.00 42.42 H new ATOM 0 HB3 ALA A 34 7.017 15.413 -6.139 1.00 42.42 H new ATOM 227 N THR A 35 8.653 13.978 -3.755 1.00 14.53 N ATOM 228 CA THR A 35 8.362 13.147 -2.594 1.00 30.51 C ATOM 229 C THR A 35 9.280 13.491 -1.427 1.00 23.20 C ATOM 230 O THR A 35 8.939 13.261 -0.267 1.00 24.54 O ATOM 231 CB THR A 35 8.510 11.649 -2.925 1.00 0.44 C ATOM 232 OG1 THR A 35 9.866 11.358 -3.279 1.00 25.33 O ATOM 233 CG2 THR A 35 7.586 11.253 -4.066 1.00 41.44 C ATOM 0 H THR A 35 9.058 13.474 -4.544 1.00 14.53 H new ATOM 0 HA THR A 35 7.329 13.349 -2.311 1.00 30.51 H new ATOM 0 HB THR A 35 8.235 11.075 -2.040 1.00 0.44 H new ATOM 0 HG1 THR A 35 9.942 11.288 -4.254 1.00 25.33 H new ATOM 0 HG21 THR A 35 7.708 10.192 -4.282 1.00 41.44 H new ATOM 0 HG22 THR A 35 6.552 11.449 -3.782 1.00 41.44 H new ATOM 0 HG23 THR A 35 7.834 11.834 -4.954 1.00 41.44 H new ATOM 241 N VAL A 36 10.447 14.044 -1.741 1.00 42.45 N ATOM 242 CA VAL A 36 11.415 14.422 -0.718 1.00 54.52 C ATOM 243 C VAL A 36 11.618 15.933 -0.686 1.00 30.05 C ATOM 244 O VAL A 36 12.582 16.428 -0.101 1.00 43.01 O ATOM 245 CB VAL A 36 12.774 13.737 -0.951 1.00 3.32 C ATOM 246 CG1 VAL A 36 12.656 12.234 -0.753 1.00 33.14 C ATOM 247 CG2 VAL A 36 13.302 14.060 -2.340 1.00 43.24 C ATOM 0 H VAL A 36 10.745 14.240 -2.696 1.00 42.45 H new ATOM 0 HA VAL A 36 11.010 14.092 0.239 1.00 54.52 H new ATOM 0 HB VAL A 36 13.484 14.121 -0.219 1.00 3.32 H new ATOM 0 HG11 VAL A 36 13.626 11.767 -0.922 1.00 33.14 H new ATOM 0 HG12 VAL A 36 12.326 12.026 0.265 1.00 33.14 H new ATOM 0 HG13 VAL A 36 11.931 11.830 -1.460 1.00 33.14 H new ATOM 0 HG21 VAL A 36 14.263 13.568 -2.487 1.00 43.24 H new ATOM 0 HG22 VAL A 36 12.594 13.706 -3.090 1.00 43.24 H new ATOM 0 HG23 VAL A 36 13.428 15.138 -2.440 1.00 43.24 H new ATOM 257 N HIS A 37 10.703 16.662 -1.317 1.00 32.32 N ATOM 258 CA HIS A 37 10.781 18.118 -1.359 1.00 71.42 C ATOM 259 C HIS A 37 12.027 18.573 -2.113 1.00 11.12 C ATOM 260 O HIS A 37 12.710 19.510 -1.696 1.00 34.32 O ATOM 261 CB HIS A 37 10.790 18.690 0.058 1.00 0.43 C ATOM 262 CG HIS A 37 10.335 20.116 0.131 1.00 21.54 C ATOM 263 ND1 HIS A 37 10.903 21.044 0.978 1.00 15.21 N ATOM 264 CD2 HIS A 37 9.362 20.770 -0.544 1.00 71.14 C ATOM 265 CE1 HIS A 37 10.297 22.208 0.821 1.00 31.32 C ATOM 266 NE2 HIS A 37 9.358 22.068 -0.097 1.00 42.45 N ATOM 0 H HIS A 37 9.899 16.268 -1.806 1.00 32.32 H new ATOM 0 HA HIS A 37 9.903 18.490 -1.887 1.00 71.42 H new ATOM 0 HB2 HIS A 37 10.147 18.079 0.692 1.00 0.43 H new ATOM 0 HB3 HIS A 37 11.799 18.618 0.464 1.00 0.43 H new ATOM 0 HD2 HIS A 37 8.710 20.349 -1.295 1.00 71.14 H new ATOM 0 HE1 HIS A 37 10.530 23.119 1.353 1.00 31.32 H new ATOM 0 HE2 HIS A 37 8.731 22.805 -0.421 1.00 42.45 H new ATOM 274 N LEU A 38 12.318 17.905 -3.223 1.00 70.32 N ATOM 275 CA LEU A 38 13.483 18.240 -4.035 1.00 53.31 C ATOM 276 C LEU A 38 13.143 18.190 -5.521 1.00 62.13 C ATOM 277 O LEU A 38 14.020 17.992 -6.361 1.00 64.51 O ATOM 278 CB LEU A 38 14.635 17.281 -3.731 1.00 13.14 C ATOM 279 CG LEU A 38 15.145 17.281 -2.289 1.00 75.30 C ATOM 280 CD1 LEU A 38 15.915 16.003 -1.996 1.00 31.34 C ATOM 281 CD2 LEU A 38 16.015 18.502 -2.031 1.00 23.31 C ATOM 0 H LEU A 38 11.763 17.128 -3.582 1.00 70.32 H new ATOM 0 HA LEU A 38 13.789 19.256 -3.785 1.00 53.31 H new ATOM 0 HB2 LEU A 38 14.315 16.270 -3.982 1.00 13.14 H new ATOM 0 HB3 LEU A 38 15.468 17.525 -4.390 1.00 13.14 H new ATOM 0 HG LEU A 38 14.286 17.325 -1.620 1.00 75.30 H new ATOM 0 HD11 LEU A 38 16.270 16.020 -0.966 1.00 31.34 H new ATOM 0 HD12 LEU A 38 15.261 15.143 -2.140 1.00 31.34 H new ATOM 0 HD13 LEU A 38 16.767 15.928 -2.672 1.00 31.34 H new ATOM 0 HD21 LEU A 38 16.369 18.485 -1.000 1.00 23.31 H new ATOM 0 HD22 LEU A 38 16.869 18.490 -2.708 1.00 23.31 H new ATOM 0 HD23 LEU A 38 15.431 19.407 -2.200 1.00 23.31 H new ATOM 293 N GLU A 39 11.865 18.373 -5.838 1.00 21.12 N ATOM 294 CA GLU A 39 11.411 18.349 -7.223 1.00 40.53 C ATOM 295 C GLU A 39 12.171 19.373 -8.062 1.00 53.02 C ATOM 296 O GLU A 39 12.284 19.231 -9.279 1.00 52.04 O ATOM 297 CB GLU A 39 9.908 18.629 -7.296 1.00 24.14 C ATOM 298 CG GLU A 39 9.550 20.091 -7.088 1.00 24.24 C ATOM 299 CD GLU A 39 8.107 20.284 -6.666 1.00 74.34 C ATOM 300 OE1 GLU A 39 7.207 19.872 -7.429 1.00 12.42 O ATOM 301 OE2 GLU A 39 7.876 20.846 -5.575 1.00 62.34 O ATOM 0 H GLU A 39 11.126 18.539 -5.155 1.00 21.12 H new ATOM 0 HA GLU A 39 11.608 17.356 -7.626 1.00 40.53 H new ATOM 0 HB2 GLU A 39 9.534 18.307 -8.268 1.00 24.14 H new ATOM 0 HB3 GLU A 39 9.398 18.028 -6.543 1.00 24.14 H new ATOM 0 HG2 GLU A 39 10.207 20.518 -6.330 1.00 24.24 H new ATOM 0 HG3 GLU A 39 9.731 20.640 -8.012 1.00 24.24 H new ATOM 308 N GLN A 40 12.688 20.404 -7.402 1.00 23.33 N ATOM 309 CA GLN A 40 13.436 21.452 -8.087 1.00 31.45 C ATOM 310 C GLN A 40 14.629 20.868 -8.836 1.00 2.12 C ATOM 311 O GLN A 40 15.102 21.445 -9.815 1.00 45.12 O ATOM 312 CB GLN A 40 13.913 22.505 -7.085 1.00 31.21 C ATOM 313 CG GLN A 40 14.718 21.927 -5.932 1.00 41.30 C ATOM 314 CD GLN A 40 14.031 22.106 -4.593 1.00 14.22 C ATOM 315 OE1 GLN A 40 13.071 21.403 -4.276 1.00 30.23 O ATOM 316 NE2 GLN A 40 14.519 23.051 -3.798 1.00 0.11 N ATOM 0 H GLN A 40 12.603 20.536 -6.394 1.00 23.33 H new ATOM 0 HA GLN A 40 12.772 21.924 -8.811 1.00 31.45 H new ATOM 0 HB2 GLN A 40 14.521 23.243 -7.608 1.00 31.21 H new ATOM 0 HB3 GLN A 40 13.047 23.032 -6.684 1.00 31.21 H new ATOM 0 HG2 GLN A 40 14.889 20.865 -6.109 1.00 41.30 H new ATOM 0 HG3 GLN A 40 15.697 22.406 -5.901 1.00 41.30 H new ATOM 0 HE21 GLN A 40 15.316 23.611 -4.101 1.00 0.11 H new ATOM 0 HE22 GLN A 40 14.097 23.217 -2.885 1.00 0.11 H new ATOM 325 N TYR A 41 15.111 19.722 -8.369 1.00 61.42 N ATOM 326 CA TYR A 41 16.251 19.061 -8.994 1.00 4.35 C ATOM 327 C TYR A 41 15.847 18.403 -10.309 1.00 15.01 C ATOM 328 O TYR A 41 16.693 17.923 -11.062 1.00 41.11 O ATOM 329 CB TYR A 41 16.842 18.015 -8.047 1.00 63.23 C ATOM 330 CG TYR A 41 18.141 18.445 -7.404 1.00 22.01 C ATOM 331 CD1 TYR A 41 19.197 18.917 -8.174 1.00 25.13 C ATOM 332 CD2 TYR A 41 18.313 18.379 -6.027 1.00 32.22 C ATOM 333 CE1 TYR A 41 20.386 19.310 -7.590 1.00 44.44 C ATOM 334 CE2 TYR A 41 19.497 18.772 -5.435 1.00 25.51 C ATOM 335 CZ TYR A 41 20.531 19.236 -6.221 1.00 3.42 C ATOM 336 OH TYR A 41 21.714 19.627 -5.635 1.00 54.20 O ATOM 0 H TYR A 41 14.730 19.231 -7.560 1.00 61.42 H new ATOM 0 HA TYR A 41 17.006 19.818 -9.206 1.00 4.35 H new ATOM 0 HB2 TYR A 41 16.115 17.793 -7.265 1.00 63.23 H new ATOM 0 HB3 TYR A 41 17.008 17.090 -8.599 1.00 63.23 H new ATOM 0 HD1 TYR A 41 19.087 18.978 -9.247 1.00 25.13 H new ATOM 0 HD2 TYR A 41 17.506 18.014 -5.409 1.00 32.22 H new ATOM 0 HE1 TYR A 41 21.198 19.673 -8.203 1.00 44.44 H new ATOM 0 HE2 TYR A 41 19.613 18.716 -4.363 1.00 25.51 H new ATOM 0 HH TYR A 41 21.651 19.513 -4.664 1.00 54.20 H new ATOM 346 N ALA A 42 14.545 18.385 -10.578 1.00 42.32 N ATOM 347 CA ALA A 42 14.027 17.789 -11.803 1.00 54.10 C ATOM 348 C ALA A 42 14.599 18.481 -13.035 1.00 65.45 C ATOM 349 O ALA A 42 14.738 17.868 -14.095 1.00 12.25 O ATOM 350 CB ALA A 42 12.506 17.853 -11.818 1.00 65.24 C ATOM 0 H ALA A 42 13.831 18.776 -9.964 1.00 42.32 H new ATOM 0 HA ALA A 42 14.337 16.744 -11.829 1.00 54.10 H new ATOM 0 HB1 ALA A 42 12.132 17.405 -12.738 1.00 65.24 H new ATOM 0 HB2 ALA A 42 12.110 17.307 -10.961 1.00 65.24 H new ATOM 0 HB3 ALA A 42 12.185 18.893 -11.765 1.00 65.24 H new ATOM 356 N ASP A 43 14.930 19.759 -12.891 1.00 21.04 N ATOM 357 CA ASP A 43 15.489 20.534 -13.993 1.00 34.14 C ATOM 358 C ASP A 43 16.748 19.869 -14.541 1.00 55.40 C ATOM 359 O ASP A 43 16.765 19.385 -15.673 1.00 74.31 O ATOM 360 CB ASP A 43 15.807 21.957 -13.533 1.00 42.51 C ATOM 361 CG ASP A 43 16.774 22.663 -14.463 1.00 44.21 C ATOM 362 OD1 ASP A 43 16.404 22.905 -15.631 1.00 24.11 O ATOM 363 OD2 ASP A 43 17.902 22.973 -14.023 1.00 53.25 O ATOM 0 H ASP A 43 14.821 20.281 -12.021 1.00 21.04 H new ATOM 0 HA ASP A 43 14.746 20.576 -14.790 1.00 34.14 H new ATOM 0 HB2 ASP A 43 14.882 22.531 -13.471 1.00 42.51 H new ATOM 0 HB3 ASP A 43 16.230 21.925 -12.529 1.00 42.51 H new ATOM 368 N THR A 44 17.802 19.851 -13.731 1.00 73.11 N ATOM 369 CA THR A 44 19.066 19.248 -14.135 1.00 54.45 C ATOM 370 C THR A 44 18.866 17.809 -14.597 1.00 0.31 C ATOM 371 O THR A 44 19.578 17.325 -15.477 1.00 74.40 O ATOM 372 CB THR A 44 20.091 19.269 -12.986 1.00 41.42 C ATOM 373 OG1 THR A 44 21.312 18.652 -13.408 1.00 44.41 O ATOM 374 CG2 THR A 44 19.548 18.546 -11.763 1.00 12.40 C ATOM 0 H THR A 44 17.805 20.247 -12.791 1.00 73.11 H new ATOM 0 HA THR A 44 19.449 19.843 -14.964 1.00 54.45 H new ATOM 0 HB THR A 44 20.283 20.308 -12.719 1.00 41.42 H new ATOM 0 HG1 THR A 44 21.848 18.417 -12.622 1.00 44.41 H new ATOM 0 HG21 THR A 44 20.290 18.574 -10.965 1.00 12.40 H new ATOM 0 HG22 THR A 44 18.634 19.036 -11.427 1.00 12.40 H new ATOM 0 HG23 THR A 44 19.331 17.509 -12.020 1.00 12.40 H new ATOM 382 N PHE A 45 17.893 17.130 -13.998 1.00 42.41 N ATOM 383 CA PHE A 45 17.600 15.745 -14.348 1.00 0.40 C ATOM 384 C PHE A 45 17.106 15.641 -15.788 1.00 0.11 C ATOM 385 O PHE A 45 17.639 14.867 -16.584 1.00 13.44 O ATOM 386 CB PHE A 45 16.553 15.167 -13.394 1.00 74.14 C ATOM 387 CG PHE A 45 17.079 14.060 -12.526 1.00 12.10 C ATOM 388 CD1 PHE A 45 18.077 14.306 -11.597 1.00 31.22 C ATOM 389 CD2 PHE A 45 16.575 12.774 -12.638 1.00 50.44 C ATOM 390 CE1 PHE A 45 18.563 13.289 -10.797 1.00 63.11 C ATOM 391 CE2 PHE A 45 17.057 11.753 -11.841 1.00 42.41 C ATOM 392 CZ PHE A 45 18.052 12.011 -10.918 1.00 40.55 C ATOM 0 H PHE A 45 17.294 17.516 -13.268 1.00 42.41 H new ATOM 0 HA PHE A 45 18.521 15.170 -14.257 1.00 0.40 H new ATOM 0 HB2 PHE A 45 16.172 15.966 -12.758 1.00 74.14 H new ATOM 0 HB3 PHE A 45 15.710 14.793 -13.976 1.00 74.14 H new ATOM 0 HD1 PHE A 45 18.480 15.303 -11.497 1.00 31.22 H new ATOM 0 HD2 PHE A 45 15.796 12.567 -13.357 1.00 50.44 H new ATOM 0 HE1 PHE A 45 19.342 13.493 -10.077 1.00 63.11 H new ATOM 0 HE2 PHE A 45 16.656 10.755 -11.940 1.00 42.41 H new ATOM 0 HZ PHE A 45 18.430 11.216 -10.292 1.00 40.55 H new ATOM 402 N ARG A 46 16.084 16.425 -16.115 1.00 10.23 N ATOM 403 CA ARG A 46 15.516 16.420 -17.458 1.00 2.44 C ATOM 404 C ARG A 46 16.583 16.744 -18.500 1.00 33.21 C ATOM 405 O ARG A 46 16.678 16.079 -19.532 1.00 54.40 O ATOM 406 CB ARG A 46 14.371 17.430 -17.554 1.00 1.13 C ATOM 407 CG ARG A 46 13.235 17.157 -16.582 1.00 1.15 C ATOM 408 CD ARG A 46 12.541 18.443 -16.161 1.00 32.02 C ATOM 409 NE ARG A 46 11.096 18.270 -16.039 1.00 53.21 N ATOM 410 CZ ARG A 46 10.312 19.096 -15.355 1.00 31.25 C ATOM 411 NH1 ARG A 46 10.831 20.146 -14.734 1.00 2.11 N ATOM 412 NH2 ARG A 46 9.006 18.872 -15.290 1.00 73.22 N ATOM 0 H ARG A 46 15.632 17.072 -15.468 1.00 10.23 H new ATOM 0 HA ARG A 46 15.128 15.421 -17.658 1.00 2.44 H new ATOM 0 HB2 ARG A 46 14.763 18.430 -17.369 1.00 1.13 H new ATOM 0 HB3 ARG A 46 13.977 17.425 -18.570 1.00 1.13 H new ATOM 0 HG2 ARG A 46 12.511 16.487 -17.046 1.00 1.15 H new ATOM 0 HG3 ARG A 46 13.623 16.647 -15.701 1.00 1.15 H new ATOM 0 HD2 ARG A 46 12.948 18.779 -15.207 1.00 32.02 H new ATOM 0 HD3 ARG A 46 12.752 19.225 -16.891 1.00 32.02 H new ATOM 0 HE ARG A 46 10.665 17.471 -16.504 1.00 53.21 H new ATOM 0 HH11 ARG A 46 11.835 20.321 -14.781 1.00 2.11 H new ATOM 0 HH12 ARG A 46 10.227 20.779 -14.210 1.00 2.11 H new ATOM 0 HH21 ARG A 46 8.603 18.065 -15.766 1.00 73.22 H new ATOM 0 HH22 ARG A 46 8.405 19.507 -14.764 1.00 73.22 H new ATOM 426 N ARG A 47 17.382 17.768 -18.223 1.00 3.54 N ATOM 427 CA ARG A 47 18.440 18.181 -19.137 1.00 4.13 C ATOM 428 C ARG A 47 19.489 17.083 -19.285 1.00 64.12 C ATOM 429 O ARG A 47 20.299 17.105 -20.212 1.00 65.34 O ATOM 430 CB ARG A 47 19.101 19.468 -18.639 1.00 32.14 C ATOM 431 CG ARG A 47 19.786 20.265 -19.736 1.00 42.13 C ATOM 432 CD ARG A 47 18.946 21.458 -20.166 1.00 24.30 C ATOM 433 NE ARG A 47 19.770 22.620 -20.488 1.00 63.33 N ATOM 434 CZ ARG A 47 20.314 23.412 -19.571 1.00 54.53 C ATOM 435 NH1 ARG A 47 20.121 23.169 -18.282 1.00 45.31 N ATOM 436 NH2 ARG A 47 21.051 24.451 -19.943 1.00 63.22 N ATOM 0 H ARG A 47 17.317 18.328 -17.373 1.00 3.54 H new ATOM 0 HA ARG A 47 17.991 18.366 -20.113 1.00 4.13 H new ATOM 0 HB2 ARG A 47 18.345 20.094 -18.164 1.00 32.14 H new ATOM 0 HB3 ARG A 47 19.834 19.217 -17.872 1.00 32.14 H new ATOM 0 HG2 ARG A 47 20.758 20.611 -19.383 1.00 42.13 H new ATOM 0 HG3 ARG A 47 19.970 19.620 -20.595 1.00 42.13 H new ATOM 0 HD2 ARG A 47 18.348 21.186 -21.036 1.00 24.30 H new ATOM 0 HD3 ARG A 47 18.250 21.717 -19.369 1.00 24.30 H new ATOM 0 HE ARG A 47 19.937 22.835 -21.471 1.00 63.33 H new ATOM 0 HH11 ARG A 47 19.554 22.372 -17.993 1.00 45.31 H new ATOM 0 HH12 ARG A 47 20.540 23.779 -17.580 1.00 45.31 H new ATOM 0 HH21 ARG A 47 21.200 24.642 -20.934 1.00 63.22 H new ATOM 0 HH22 ARG A 47 21.468 25.059 -19.238 1.00 63.22 H new ATOM 450 N HIS A 48 19.469 16.124 -18.365 1.00 72.42 N ATOM 451 CA HIS A 48 20.418 15.016 -18.394 1.00 10.53 C ATOM 452 C HIS A 48 19.909 13.887 -19.284 1.00 33.00 C ATOM 453 O HIS A 48 20.612 12.906 -19.522 1.00 73.12 O ATOM 454 CB HIS A 48 20.667 14.494 -16.979 1.00 34.44 C ATOM 455 CG HIS A 48 22.118 14.336 -16.644 1.00 41.45 C ATOM 456 ND1 HIS A 48 22.674 13.138 -16.248 1.00 53.21 N ATOM 457 CD2 HIS A 48 23.130 15.235 -16.651 1.00 64.21 C ATOM 458 CE1 HIS A 48 23.965 13.307 -16.024 1.00 35.23 C ATOM 459 NE2 HIS A 48 24.267 14.570 -16.262 1.00 2.35 N ATOM 0 H HIS A 48 18.806 16.091 -17.590 1.00 72.42 H new ATOM 0 HA HIS A 48 21.357 15.385 -18.808 1.00 10.53 H new ATOM 0 HB2 HIS A 48 20.210 15.177 -16.263 1.00 34.44 H new ATOM 0 HB3 HIS A 48 20.169 13.531 -16.863 1.00 34.44 H new ATOM 0 HD2 HIS A 48 23.057 16.280 -16.913 1.00 64.21 H new ATOM 0 HE1 HIS A 48 24.656 12.542 -15.701 1.00 35.23 H new ATOM 0 HE2 HIS A 48 25.194 14.985 -16.172 1.00 2.35 H new ATOM 467 N GLY A 49 18.681 14.033 -19.773 1.00 34.45 N ATOM 468 CA GLY A 49 18.098 13.017 -20.630 1.00 21.11 C ATOM 469 C GLY A 49 17.164 12.090 -19.878 1.00 75.13 C ATOM 470 O GLY A 49 16.824 11.010 -20.364 1.00 43.24 O ATOM 0 H GLY A 49 18.080 14.837 -19.591 1.00 34.45 H new ATOM 0 HA2 GLY A 49 17.551 13.500 -21.440 1.00 21.11 H new ATOM 0 HA3 GLY A 49 18.895 12.431 -21.088 1.00 21.11 H new ATOM 474 N LEU A 50 16.747 12.510 -18.689 1.00 20.22 N ATOM 475 CA LEU A 50 15.847 11.709 -17.867 1.00 33.52 C ATOM 476 C LEU A 50 14.802 12.588 -17.188 1.00 34.12 C ATOM 477 O LEU A 50 15.042 13.137 -16.113 1.00 53.10 O ATOM 478 CB LEU A 50 16.640 10.934 -16.813 1.00 62.32 C ATOM 479 CG LEU A 50 17.969 11.555 -16.382 1.00 40.42 C ATOM 480 CD1 LEU A 50 18.237 11.275 -14.912 1.00 3.33 C ATOM 481 CD2 LEU A 50 19.108 11.030 -17.244 1.00 20.34 C ATOM 0 H LEU A 50 17.018 13.401 -18.272 1.00 20.22 H new ATOM 0 HA LEU A 50 15.333 11.002 -18.519 1.00 33.52 H new ATOM 0 HB2 LEU A 50 16.013 10.817 -15.929 1.00 62.32 H new ATOM 0 HB3 LEU A 50 16.837 9.934 -17.199 1.00 62.32 H new ATOM 0 HG LEU A 50 17.905 12.634 -16.519 1.00 40.42 H new ATOM 0 HD11 LEU A 50 19.187 11.725 -14.623 1.00 3.33 H new ATOM 0 HD12 LEU A 50 17.436 11.701 -14.308 1.00 3.33 H new ATOM 0 HD13 LEU A 50 18.281 10.198 -14.749 1.00 3.33 H new ATOM 0 HD21 LEU A 50 20.046 11.483 -16.923 1.00 20.34 H new ATOM 0 HD22 LEU A 50 19.174 9.947 -17.140 1.00 20.34 H new ATOM 0 HD23 LEU A 50 18.921 11.284 -18.288 1.00 20.34 H new ATOM 493 N ALA A 51 13.641 12.715 -17.822 1.00 35.12 N ATOM 494 CA ALA A 51 12.557 13.524 -17.277 1.00 21.40 C ATOM 495 C ALA A 51 11.511 12.650 -16.593 1.00 13.52 C ATOM 496 O ALA A 51 10.419 13.115 -16.262 1.00 71.42 O ATOM 497 CB ALA A 51 11.915 14.356 -18.377 1.00 43.10 C ATOM 0 H ALA A 51 13.427 12.268 -18.714 1.00 35.12 H new ATOM 0 HA ALA A 51 12.978 14.195 -16.528 1.00 21.40 H new ATOM 0 HB1 ALA A 51 11.107 14.955 -17.956 1.00 43.10 H new ATOM 0 HB2 ALA A 51 12.663 15.015 -18.819 1.00 43.10 H new ATOM 0 HB3 ALA A 51 11.514 13.695 -19.146 1.00 43.10 H new ATOM 503 N THR A 52 11.850 11.382 -16.383 1.00 41.32 N ATOM 504 CA THR A 52 10.939 10.444 -15.740 1.00 64.42 C ATOM 505 C THR A 52 11.699 9.453 -14.865 1.00 75.44 C ATOM 506 O THR A 52 12.857 9.135 -15.133 1.00 30.13 O ATOM 507 CB THR A 52 10.111 9.664 -16.779 1.00 14.23 C ATOM 508 OG1 THR A 52 10.980 8.927 -17.646 1.00 53.51 O ATOM 509 CG2 THR A 52 9.247 10.609 -17.601 1.00 32.32 C ATOM 0 H THR A 52 12.749 10.981 -16.649 1.00 41.32 H new ATOM 0 HA THR A 52 10.265 11.033 -15.117 1.00 64.42 H new ATOM 0 HB THR A 52 9.459 8.972 -16.246 1.00 14.23 H new ATOM 0 HG1 THR A 52 10.445 8.433 -18.302 1.00 53.51 H new ATOM 0 HG21 THR A 52 8.671 10.036 -18.328 1.00 32.32 H new ATOM 0 HG22 THR A 52 8.566 11.146 -16.941 1.00 32.32 H new ATOM 0 HG23 THR A 52 9.884 11.323 -18.124 1.00 32.32 H new ATOM 517 N ALA A 53 11.038 8.967 -13.819 1.00 70.25 N ATOM 518 CA ALA A 53 11.650 8.009 -12.907 1.00 3.32 C ATOM 519 C ALA A 53 12.046 6.730 -13.637 1.00 53.41 C ATOM 520 O ALA A 53 12.899 5.977 -13.172 1.00 24.35 O ATOM 521 CB ALA A 53 10.702 7.693 -11.760 1.00 21.22 C ATOM 0 H ALA A 53 10.079 9.221 -13.583 1.00 70.25 H new ATOM 0 HA ALA A 53 12.556 8.459 -12.502 1.00 3.32 H new ATOM 0 HB1 ALA A 53 11.172 6.976 -11.087 1.00 21.22 H new ATOM 0 HB2 ALA A 53 10.474 8.608 -11.214 1.00 21.22 H new ATOM 0 HB3 ALA A 53 9.780 7.268 -12.157 1.00 21.22 H new ATOM 527 N GLY A 54 11.418 6.491 -14.785 1.00 2.32 N ATOM 528 CA GLY A 54 11.718 5.302 -15.560 1.00 72.23 C ATOM 529 C GLY A 54 12.935 5.479 -16.446 1.00 71.24 C ATOM 530 O GLY A 54 13.548 4.501 -16.873 1.00 75.34 O ATOM 0 H GLY A 54 10.707 7.100 -15.191 1.00 2.32 H new ATOM 0 HA2 GLY A 54 11.884 4.463 -14.884 1.00 72.23 H new ATOM 0 HA3 GLY A 54 10.857 5.048 -16.178 1.00 72.23 H new ATOM 534 N ALA A 55 13.285 6.730 -16.725 1.00 2.12 N ATOM 535 CA ALA A 55 14.437 7.032 -17.566 1.00 20.14 C ATOM 536 C ALA A 55 15.670 7.335 -16.720 1.00 75.43 C ATOM 537 O ALA A 55 16.758 7.556 -17.250 1.00 61.30 O ATOM 538 CB ALA A 55 14.126 8.202 -18.487 1.00 11.22 C ATOM 0 H ALA A 55 12.787 7.551 -16.381 1.00 2.12 H new ATOM 0 HA ALA A 55 14.652 6.153 -18.174 1.00 20.14 H new ATOM 0 HB1 ALA A 55 14.995 8.416 -19.109 1.00 11.22 H new ATOM 0 HB2 ALA A 55 13.278 7.949 -19.123 1.00 11.22 H new ATOM 0 HB3 ALA A 55 13.882 9.080 -17.890 1.00 11.22 H new ATOM 544 N ALA A 56 15.491 7.344 -15.403 1.00 75.34 N ATOM 545 CA ALA A 56 16.589 7.618 -14.485 1.00 53.11 C ATOM 546 C ALA A 56 16.910 6.395 -13.632 1.00 52.43 C ATOM 547 O ALA A 56 17.992 6.297 -13.054 1.00 10.54 O ATOM 548 CB ALA A 56 16.251 8.808 -13.599 1.00 52.01 C ATOM 0 H ALA A 56 14.596 7.165 -14.948 1.00 75.34 H new ATOM 0 HA ALA A 56 17.473 7.858 -15.076 1.00 53.11 H new ATOM 0 HB1 ALA A 56 17.080 9.002 -12.918 1.00 52.01 H new ATOM 0 HB2 ALA A 56 16.079 9.687 -14.220 1.00 52.01 H new ATOM 0 HB3 ALA A 56 15.352 8.589 -13.023 1.00 52.01 H new ATOM 554 N ARG A 57 15.963 5.466 -13.559 1.00 32.14 N ATOM 555 CA ARG A 57 16.145 4.250 -12.774 1.00 52.45 C ATOM 556 C ARG A 57 17.466 3.572 -13.123 1.00 23.43 C ATOM 557 O ARG A 57 17.619 3.004 -14.204 1.00 15.14 O ATOM 558 CB ARG A 57 14.984 3.284 -13.016 1.00 33.05 C ATOM 559 CG ARG A 57 14.113 3.061 -11.790 1.00 74.31 C ATOM 560 CD ARG A 57 14.065 1.592 -11.400 1.00 63.43 C ATOM 561 NE ARG A 57 13.084 0.848 -12.186 1.00 11.30 N ATOM 562 CZ ARG A 57 12.909 -0.465 -12.091 1.00 31.02 C ATOM 563 NH1 ARG A 57 13.645 -1.176 -11.248 1.00 1.00 N ATOM 564 NH2 ARG A 57 11.995 -1.070 -12.839 1.00 43.24 N ATOM 0 H ARG A 57 15.062 5.531 -14.033 1.00 32.14 H new ATOM 0 HA ARG A 57 16.165 4.526 -11.720 1.00 52.45 H new ATOM 0 HB2 ARG A 57 14.365 3.669 -13.826 1.00 33.05 H new ATOM 0 HB3 ARG A 57 15.383 2.325 -13.347 1.00 33.05 H new ATOM 0 HG2 ARG A 57 14.499 3.647 -10.956 1.00 74.31 H new ATOM 0 HG3 ARG A 57 13.103 3.419 -11.990 1.00 74.31 H new ATOM 0 HD2 ARG A 57 15.051 1.148 -11.537 1.00 63.43 H new ATOM 0 HD3 ARG A 57 13.821 1.506 -10.341 1.00 63.43 H new ATOM 0 HE ARG A 57 12.501 1.365 -12.844 1.00 11.30 H new ATOM 0 HH11 ARG A 57 14.348 -0.715 -10.670 1.00 1.00 H new ATOM 0 HH12 ARG A 57 13.508 -2.184 -11.177 1.00 1.00 H new ATOM 0 HH21 ARG A 57 11.426 -0.526 -13.488 1.00 43.24 H new ATOM 0 HH22 ARG A 57 11.862 -2.079 -12.765 1.00 43.24 H new ATOM 578 N GLY A 58 18.420 3.635 -12.198 1.00 60.14 N ATOM 579 CA GLY A 58 19.716 3.023 -12.427 1.00 1.33 C ATOM 580 C GLY A 58 20.860 3.886 -11.931 1.00 33.10 C ATOM 581 O GLY A 58 21.912 3.374 -11.547 1.00 2.13 O ATOM 0 H GLY A 58 18.318 4.099 -11.295 1.00 60.14 H new ATOM 0 HA2 GLY A 58 19.751 2.055 -11.926 1.00 1.33 H new ATOM 0 HA3 GLY A 58 19.842 2.835 -13.493 1.00 1.33 H new ATOM 585 N LEU A 59 20.656 5.199 -11.940 1.00 74.54 N ATOM 586 CA LEU A 59 21.679 6.135 -11.490 1.00 1.24 C ATOM 587 C LEU A 59 22.192 5.756 -10.104 1.00 62.12 C ATOM 588 O LEU A 59 21.436 5.275 -9.261 1.00 41.50 O ATOM 589 CB LEU A 59 21.121 7.559 -11.467 1.00 13.21 C ATOM 590 CG LEU A 59 21.383 8.403 -12.715 1.00 2.02 C ATOM 591 CD1 LEU A 59 20.120 8.524 -13.553 1.00 70.40 C ATOM 592 CD2 LEU A 59 21.902 9.780 -12.328 1.00 2.21 C ATOM 0 H LEU A 59 19.791 5.639 -12.254 1.00 74.54 H new ATOM 0 HA LEU A 59 22.512 6.089 -12.191 1.00 1.24 H new ATOM 0 HB2 LEU A 59 20.044 7.503 -11.310 1.00 13.21 H new ATOM 0 HB3 LEU A 59 21.542 8.079 -10.606 1.00 13.21 H new ATOM 0 HG LEU A 59 22.145 7.904 -13.314 1.00 2.02 H new ATOM 0 HD11 LEU A 59 20.326 9.128 -14.437 1.00 70.40 H new ATOM 0 HD12 LEU A 59 19.791 7.531 -13.861 1.00 70.40 H new ATOM 0 HD13 LEU A 59 19.336 8.999 -12.963 1.00 70.40 H new ATOM 0 HD21 LEU A 59 22.083 10.367 -13.228 1.00 2.21 H new ATOM 0 HD22 LEU A 59 21.163 10.286 -11.707 1.00 2.21 H new ATOM 0 HD23 LEU A 59 22.833 9.675 -11.771 1.00 2.21 H new ATOM 604 N GLY A 60 23.483 5.977 -9.876 1.00 3.44 N ATOM 605 CA GLY A 60 24.075 5.655 -8.590 1.00 40.13 C ATOM 606 C GLY A 60 24.677 6.868 -7.909 1.00 32.24 C ATOM 607 O GLY A 60 24.707 7.959 -8.479 1.00 61.32 O ATOM 0 H GLY A 60 24.129 6.373 -10.558 1.00 3.44 H new ATOM 0 HA2 GLY A 60 23.314 5.219 -7.942 1.00 40.13 H new ATOM 0 HA3 GLY A 60 24.848 4.899 -8.728 1.00 40.13 H new ATOM 611 N HIS A 61 25.156 6.679 -6.683 1.00 61.12 N ATOM 612 CA HIS A 61 25.759 7.767 -5.922 1.00 42.20 C ATOM 613 C HIS A 61 26.837 8.471 -6.741 1.00 53.32 C ATOM 614 O HIS A 61 26.780 9.683 -6.946 1.00 4.32 O ATOM 615 CB HIS A 61 26.358 7.236 -4.619 1.00 41.04 C ATOM 616 CG HIS A 61 25.559 7.592 -3.404 1.00 2.43 C ATOM 617 ND1 HIS A 61 25.222 8.889 -3.078 1.00 43.31 N ATOM 618 CD2 HIS A 61 25.028 6.812 -2.433 1.00 42.42 C ATOM 619 CE1 HIS A 61 24.520 8.892 -1.959 1.00 62.21 C ATOM 620 NE2 HIS A 61 24.388 7.644 -1.547 1.00 71.34 N ATOM 0 H HIS A 61 25.138 5.783 -6.196 1.00 61.12 H new ATOM 0 HA HIS A 61 24.977 8.489 -5.686 1.00 42.20 H new ATOM 0 HB2 HIS A 61 26.443 6.151 -4.683 1.00 41.04 H new ATOM 0 HB3 HIS A 61 27.369 7.628 -4.507 1.00 41.04 H new ATOM 0 HD2 HIS A 61 25.095 5.736 -2.367 1.00 42.42 H new ATOM 0 HE1 HIS A 61 24.122 9.766 -1.465 1.00 62.21 H new ATOM 0 HE2 HIS A 61 23.891 7.346 -0.707 1.00 71.34 H new ATOM 628 N GLU A 62 27.817 7.703 -7.206 1.00 74.43 N ATOM 629 CA GLU A 62 28.907 8.254 -8.001 1.00 43.35 C ATOM 630 C GLU A 62 28.369 9.013 -9.211 1.00 70.43 C ATOM 631 O GLU A 62 28.991 9.960 -9.689 1.00 44.42 O ATOM 632 CB GLU A 62 29.847 7.138 -8.462 1.00 43.32 C ATOM 633 CG GLU A 62 31.290 7.340 -8.030 1.00 12.23 C ATOM 634 CD GLU A 62 32.033 8.321 -8.916 1.00 72.31 C ATOM 635 OE1 GLU A 62 31.777 8.328 -10.138 1.00 65.33 O ATOM 636 OE2 GLU A 62 32.870 9.082 -8.387 1.00 31.54 O ATOM 0 H GLU A 62 27.878 6.698 -7.046 1.00 74.43 H new ATOM 0 HA GLU A 62 29.463 8.951 -7.374 1.00 43.35 H new ATOM 0 HB2 GLU A 62 29.489 6.187 -8.068 1.00 43.32 H new ATOM 0 HB3 GLU A 62 29.808 7.068 -9.549 1.00 43.32 H new ATOM 0 HG2 GLU A 62 31.310 7.698 -7.001 1.00 12.23 H new ATOM 0 HG3 GLU A 62 31.807 6.381 -8.044 1.00 12.23 H new ATOM 643 N GLU A 63 27.209 8.587 -9.701 1.00 73.10 N ATOM 644 CA GLU A 63 26.588 9.225 -10.856 1.00 34.12 C ATOM 645 C GLU A 63 25.948 10.554 -10.465 1.00 4.34 C ATOM 646 O GLU A 63 25.942 11.507 -11.245 1.00 64.14 O ATOM 647 CB GLU A 63 25.534 8.302 -11.471 1.00 61.52 C ATOM 648 CG GLU A 63 24.925 8.843 -12.754 1.00 21.41 C ATOM 649 CD GLU A 63 25.938 8.958 -13.877 1.00 15.32 C ATOM 650 OE1 GLU A 63 26.792 8.056 -14.002 1.00 13.24 O ATOM 651 OE2 GLU A 63 25.875 9.952 -14.631 1.00 71.20 O ATOM 0 H GLU A 63 26.681 7.804 -9.317 1.00 73.10 H new ATOM 0 HA GLU A 63 27.367 9.419 -11.594 1.00 34.12 H new ATOM 0 HB2 GLU A 63 25.987 7.332 -11.675 1.00 61.52 H new ATOM 0 HB3 GLU A 63 24.740 8.136 -10.743 1.00 61.52 H new ATOM 0 HG2 GLU A 63 24.111 8.190 -13.069 1.00 21.41 H new ATOM 0 HG3 GLU A 63 24.490 9.823 -12.560 1.00 21.41 H new ATOM 658 N LEU A 64 25.411 10.611 -9.251 1.00 72.12 N ATOM 659 CA LEU A 64 24.768 11.823 -8.755 1.00 30.21 C ATOM 660 C LEU A 64 25.784 12.949 -8.588 1.00 35.51 C ATOM 661 O LEU A 64 25.437 14.128 -8.658 1.00 71.22 O ATOM 662 CB LEU A 64 24.073 11.545 -7.421 1.00 0.42 C ATOM 663 CG LEU A 64 22.608 11.114 -7.504 1.00 4.12 C ATOM 664 CD1 LEU A 64 21.778 12.178 -8.205 1.00 33.31 C ATOM 665 CD2 LEU A 64 22.486 9.779 -8.223 1.00 74.22 C ATOM 0 H LEU A 64 25.408 9.832 -8.592 1.00 72.12 H new ATOM 0 HA LEU A 64 24.024 12.136 -9.487 1.00 30.21 H new ATOM 0 HB2 LEU A 64 24.631 10.767 -6.899 1.00 0.42 H new ATOM 0 HB3 LEU A 64 24.132 12.445 -6.809 1.00 0.42 H new ATOM 0 HG LEU A 64 22.225 10.994 -6.490 1.00 4.12 H new ATOM 0 HD11 LEU A 64 20.738 11.854 -8.255 1.00 33.31 H new ATOM 0 HD12 LEU A 64 21.840 13.113 -7.649 1.00 33.31 H new ATOM 0 HD13 LEU A 64 22.159 12.330 -9.215 1.00 33.31 H new ATOM 0 HD21 LEU A 64 21.437 9.487 -8.273 1.00 74.22 H new ATOM 0 HD22 LEU A 64 22.886 9.872 -9.233 1.00 74.22 H new ATOM 0 HD23 LEU A 64 23.048 9.020 -7.679 1.00 74.22 H new ATOM 677 N LYS A 65 27.040 12.577 -8.368 1.00 62.14 N ATOM 678 CA LYS A 65 28.108 13.554 -8.195 1.00 4.11 C ATOM 679 C LYS A 65 28.311 14.371 -9.467 1.00 72.43 C ATOM 680 O LYS A 65 28.467 15.590 -9.414 1.00 11.12 O ATOM 681 CB LYS A 65 29.413 12.851 -7.814 1.00 45.41 C ATOM 682 CG LYS A 65 29.243 11.795 -6.736 1.00 63.23 C ATOM 683 CD LYS A 65 30.584 11.254 -6.269 1.00 62.11 C ATOM 684 CE LYS A 65 30.424 10.318 -5.081 1.00 62.42 C ATOM 685 NZ LYS A 65 30.896 10.943 -3.815 1.00 23.33 N ATOM 0 H LYS A 65 27.344 11.605 -8.305 1.00 62.14 H new ATOM 0 HA LYS A 65 27.819 14.232 -7.392 1.00 4.11 H new ATOM 0 HB2 LYS A 65 29.838 12.385 -8.703 1.00 45.41 H new ATOM 0 HB3 LYS A 65 30.131 13.596 -7.471 1.00 45.41 H new ATOM 0 HG2 LYS A 65 28.707 12.222 -5.888 1.00 63.23 H new ATOM 0 HG3 LYS A 65 28.633 10.977 -7.120 1.00 63.23 H new ATOM 0 HD2 LYS A 65 31.069 10.724 -7.089 1.00 62.11 H new ATOM 0 HD3 LYS A 65 31.237 12.083 -5.995 1.00 62.11 H new ATOM 0 HE2 LYS A 65 29.376 10.037 -4.979 1.00 62.42 H new ATOM 0 HE3 LYS A 65 30.983 9.401 -5.264 1.00 62.42 H new ATOM 0 HZ1 LYS A 65 30.770 10.273 -3.029 1.00 23.33 H new ATOM 0 HZ2 LYS A 65 31.903 11.188 -3.903 1.00 23.33 H new ATOM 0 HZ3 LYS A 65 30.345 11.805 -3.627 1.00 23.33 H new ATOM 699 N GLN A 66 28.305 13.690 -10.609 1.00 4.01 N ATOM 700 CA GLN A 66 28.488 14.354 -11.894 1.00 72.23 C ATOM 701 C GLN A 66 27.188 15.001 -12.362 1.00 63.31 C ATOM 702 O GLN A 66 27.185 15.814 -13.287 1.00 61.13 O ATOM 703 CB GLN A 66 28.980 13.355 -12.943 1.00 24.23 C ATOM 704 CG GLN A 66 30.451 12.999 -12.800 1.00 23.31 C ATOM 705 CD GLN A 66 31.094 12.632 -14.123 1.00 42.40 C ATOM 706 OE1 GLN A 66 30.405 12.353 -15.105 1.00 5.02 O ATOM 707 NE2 GLN A 66 32.422 12.632 -14.156 1.00 73.15 N ATOM 0 H GLN A 66 28.176 12.680 -10.670 1.00 4.01 H new ATOM 0 HA GLN A 66 29.237 15.136 -11.767 1.00 72.23 H new ATOM 0 HB2 GLN A 66 28.386 12.444 -12.872 1.00 24.23 H new ATOM 0 HB3 GLN A 66 28.810 13.770 -13.936 1.00 24.23 H new ATOM 0 HG2 GLN A 66 30.984 13.843 -12.363 1.00 23.31 H new ATOM 0 HG3 GLN A 66 30.553 12.164 -12.107 1.00 23.31 H new ATOM 0 HE21 GLN A 66 32.953 12.870 -13.318 1.00 73.15 H new ATOM 0 HE22 GLN A 66 32.911 12.394 -15.019 1.00 73.15 H new ATOM 716 N LEU A 67 26.086 14.634 -11.718 1.00 13.51 N ATOM 717 CA LEU A 67 24.778 15.179 -12.068 1.00 64.01 C ATOM 718 C LEU A 67 24.670 16.643 -11.654 1.00 34.11 C ATOM 719 O LEU A 67 23.866 17.396 -12.202 1.00 75.41 O ATOM 720 CB LEU A 67 23.669 14.364 -11.400 1.00 42.43 C ATOM 721 CG LEU A 67 22.749 13.586 -12.341 1.00 72.01 C ATOM 722 CD1 LEU A 67 21.644 12.896 -11.557 1.00 30.44 C ATOM 723 CD2 LEU A 67 22.159 14.511 -13.396 1.00 33.22 C ATOM 0 H LEU A 67 26.071 13.962 -10.951 1.00 13.51 H new ATOM 0 HA LEU A 67 24.663 15.118 -13.150 1.00 64.01 H new ATOM 0 HB2 LEU A 67 24.130 13.658 -10.709 1.00 42.43 H new ATOM 0 HB3 LEU A 67 23.057 15.041 -10.803 1.00 42.43 H new ATOM 0 HG LEU A 67 23.340 12.822 -12.846 1.00 72.01 H new ATOM 0 HD11 LEU A 67 20.999 12.347 -12.243 1.00 30.44 H new ATOM 0 HD12 LEU A 67 22.085 12.203 -10.840 1.00 30.44 H new ATOM 0 HD13 LEU A 67 21.055 13.643 -11.024 1.00 30.44 H new ATOM 0 HD21 LEU A 67 21.507 13.940 -14.057 1.00 33.22 H new ATOM 0 HD22 LEU A 67 21.583 15.298 -12.909 1.00 33.22 H new ATOM 0 HD23 LEU A 67 22.964 14.959 -13.979 1.00 33.22 H new ATOM 735 N GLY A 68 25.487 17.041 -10.683 1.00 73.52 N ATOM 736 CA GLY A 68 25.468 18.414 -10.213 1.00 72.55 C ATOM 737 C GLY A 68 25.094 18.520 -8.748 1.00 60.03 C ATOM 738 O GLY A 68 24.759 19.601 -8.263 1.00 45.34 O ATOM 0 H GLY A 68 26.162 16.437 -10.214 1.00 73.52 H new ATOM 0 HA2 GLY A 68 26.450 18.861 -10.367 1.00 72.55 H new ATOM 0 HA3 GLY A 68 24.759 18.989 -10.808 1.00 72.55 H new ATOM 742 N ILE A 69 25.149 17.396 -8.042 1.00 61.22 N ATOM 743 CA ILE A 69 24.813 17.368 -6.624 1.00 70.21 C ATOM 744 C ILE A 69 26.066 17.246 -5.764 1.00 45.23 C ATOM 745 O ILE A 69 27.033 16.587 -6.148 1.00 0.45 O ATOM 746 CB ILE A 69 23.862 16.202 -6.294 1.00 24.12 C ATOM 747 CG1 ILE A 69 22.666 16.204 -7.248 1.00 44.20 C ATOM 748 CG2 ILE A 69 23.394 16.293 -4.849 1.00 45.20 C ATOM 749 CD1 ILE A 69 21.663 15.109 -6.961 1.00 53.55 C ATOM 0 H ILE A 69 25.423 16.493 -8.429 1.00 61.22 H new ATOM 0 HA ILE A 69 24.312 18.310 -6.400 1.00 70.21 H new ATOM 0 HB ILE A 69 24.403 15.264 -6.422 1.00 24.12 H new ATOM 0 HG12 ILE A 69 22.165 17.170 -7.187 1.00 44.20 H new ATOM 0 HG13 ILE A 69 23.027 16.096 -8.271 1.00 44.20 H new ATOM 0 HG21 ILE A 69 22.723 15.462 -4.631 1.00 45.20 H new ATOM 0 HG22 ILE A 69 24.256 16.247 -4.184 1.00 45.20 H new ATOM 0 HG23 ILE A 69 22.867 17.235 -4.696 1.00 45.20 H new ATOM 0 HD11 ILE A 69 20.842 15.171 -7.676 1.00 53.55 H new ATOM 0 HD12 ILE A 69 22.149 14.138 -7.050 1.00 53.55 H new ATOM 0 HD13 ILE A 69 21.273 15.228 -5.950 1.00 53.55 H new ATOM 761 N SER A 70 26.042 17.885 -4.599 1.00 23.01 N ATOM 762 CA SER A 70 27.178 17.850 -3.685 1.00 13.35 C ATOM 763 C SER A 70 26.740 18.185 -2.262 1.00 11.11 C ATOM 764 O SER A 70 27.540 18.640 -1.445 1.00 42.44 O ATOM 765 CB SER A 70 28.258 18.832 -4.142 1.00 62.11 C ATOM 766 OG SER A 70 29.523 18.197 -4.223 1.00 54.13 O ATOM 0 H SER A 70 25.249 18.433 -4.266 1.00 23.01 H new ATOM 0 HA SER A 70 27.588 16.840 -3.693 1.00 13.35 H new ATOM 0 HB2 SER A 70 27.991 19.244 -5.115 1.00 62.11 H new ATOM 0 HB3 SER A 70 28.311 19.669 -3.446 1.00 62.11 H new ATOM 0 HG SER A 70 30.196 18.845 -4.519 1.00 54.13 H new ATOM 772 N ALA A 71 25.463 17.956 -1.973 1.00 60.01 N ATOM 773 CA ALA A 71 24.918 18.231 -0.649 1.00 70.15 C ATOM 774 C ALA A 71 25.005 17.000 0.247 1.00 51.05 C ATOM 775 O ALA A 71 24.953 17.106 1.472 1.00 11.04 O ATOM 776 CB ALA A 71 23.476 18.705 -0.760 1.00 63.33 C ATOM 0 H ALA A 71 24.787 17.581 -2.638 1.00 60.01 H new ATOM 0 HA ALA A 71 25.515 19.022 -0.194 1.00 70.15 H new ATOM 0 HB1 ALA A 71 23.082 18.907 0.236 1.00 63.33 H new ATOM 0 HB2 ALA A 71 23.437 19.616 -1.357 1.00 63.33 H new ATOM 0 HB3 ALA A 71 22.875 17.932 -1.239 1.00 63.33 H new ATOM 782 N THR A 72 25.137 15.831 -0.373 1.00 31.03 N ATOM 783 CA THR A 72 25.229 14.580 0.369 1.00 60.44 C ATOM 784 C THR A 72 23.881 14.194 0.967 1.00 52.25 C ATOM 785 O THR A 72 23.258 13.221 0.543 1.00 5.04 O ATOM 786 CB THR A 72 26.272 14.671 1.499 1.00 54.53 C ATOM 787 OG1 THR A 72 27.407 15.424 1.058 1.00 63.04 O ATOM 788 CG2 THR A 72 26.716 13.285 1.939 1.00 32.14 C ATOM 0 H THR A 72 25.183 15.725 -1.386 1.00 31.03 H new ATOM 0 HA THR A 72 25.541 13.815 -0.342 1.00 60.44 H new ATOM 0 HB THR A 72 25.811 15.174 2.349 1.00 54.53 H new ATOM 0 HG1 THR A 72 28.065 15.479 1.782 1.00 63.04 H new ATOM 0 HG21 THR A 72 27.452 13.375 2.738 1.00 32.14 H new ATOM 0 HG22 THR A 72 25.854 12.725 2.302 1.00 32.14 H new ATOM 0 HG23 THR A 72 27.160 12.760 1.093 1.00 32.14 H new ATOM 796 N GLY A 73 23.434 14.965 1.954 1.00 41.04 N ATOM 797 CA GLY A 73 22.161 14.688 2.593 1.00 23.13 C ATOM 798 C GLY A 73 21.027 14.559 1.596 1.00 62.40 C ATOM 799 O GLY A 73 20.055 13.842 1.839 1.00 4.21 O ATOM 0 H GLY A 73 23.931 15.776 2.322 1.00 41.04 H new ATOM 0 HA2 GLY A 73 22.240 13.766 3.169 1.00 23.13 H new ATOM 0 HA3 GLY A 73 21.931 15.486 3.299 1.00 23.13 H new ATOM 803 N HIS A 74 21.149 15.255 0.470 1.00 31.12 N ATOM 804 CA HIS A 74 20.125 15.215 -0.568 1.00 14.54 C ATOM 805 C HIS A 74 20.296 13.985 -1.453 1.00 74.12 C ATOM 806 O HIS A 74 19.315 13.368 -1.871 1.00 25.35 O ATOM 807 CB HIS A 74 20.183 16.484 -1.420 1.00 21.42 C ATOM 808 CG HIS A 74 20.091 17.747 -0.621 1.00 22.03 C ATOM 809 ND1 HIS A 74 20.413 18.986 -1.133 1.00 10.34 N ATOM 810 CD2 HIS A 74 19.709 17.958 0.660 1.00 2.45 C ATOM 811 CE1 HIS A 74 20.235 19.905 -0.200 1.00 55.13 C ATOM 812 NE2 HIS A 74 19.807 19.307 0.897 1.00 3.43 N ATOM 0 H HIS A 74 21.946 15.853 0.253 1.00 31.12 H new ATOM 0 HA HIS A 74 19.151 15.157 -0.081 1.00 14.54 H new ATOM 0 HB2 HIS A 74 21.114 16.489 -1.986 1.00 21.42 H new ATOM 0 HB3 HIS A 74 19.369 16.462 -2.145 1.00 21.42 H new ATOM 0 HD2 HIS A 74 19.387 17.206 1.365 1.00 2.45 H new ATOM 0 HE1 HIS A 74 20.410 20.965 -0.315 1.00 55.13 H new ATOM 0 HE2 HIS A 74 19.585 19.772 1.777 1.00 3.43 H new ATOM 820 N ARG A 75 21.546 13.635 -1.736 1.00 71.34 N ATOM 821 CA ARG A 75 21.845 12.479 -2.574 1.00 13.31 C ATOM 822 C ARG A 75 21.243 11.208 -1.982 1.00 12.42 C ATOM 823 O ARG A 75 20.518 10.478 -2.658 1.00 65.41 O ATOM 824 CB ARG A 75 23.357 12.315 -2.732 1.00 24.54 C ATOM 825 CG ARG A 75 23.771 11.748 -4.080 1.00 70.10 C ATOM 826 CD ARG A 75 25.172 12.196 -4.466 1.00 70.53 C ATOM 827 NE ARG A 75 26.106 12.099 -3.347 1.00 74.55 N ATOM 828 CZ ARG A 75 27.227 12.805 -3.263 1.00 1.43 C ATOM 829 NH1 ARG A 75 27.552 13.657 -4.226 1.00 24.33 N ATOM 830 NH2 ARG A 75 28.026 12.662 -2.213 1.00 35.33 N ATOM 0 H ARG A 75 22.368 14.135 -1.398 1.00 71.34 H new ATOM 0 HA ARG A 75 21.400 12.648 -3.555 1.00 13.31 H new ATOM 0 HB2 ARG A 75 23.835 13.284 -2.593 1.00 24.54 H new ATOM 0 HB3 ARG A 75 23.727 11.661 -1.943 1.00 24.54 H new ATOM 0 HG2 ARG A 75 23.733 10.659 -4.045 1.00 70.10 H new ATOM 0 HG3 ARG A 75 23.062 12.068 -4.844 1.00 70.10 H new ATOM 0 HD2 ARG A 75 25.533 11.585 -5.293 1.00 70.53 H new ATOM 0 HD3 ARG A 75 25.138 13.226 -4.822 1.00 70.53 H new ATOM 0 HE ARG A 75 25.885 11.454 -2.589 1.00 74.55 H new ATOM 0 HH11 ARG A 75 26.940 13.771 -5.034 1.00 24.33 H new ATOM 0 HH12 ARG A 75 28.414 14.198 -4.159 1.00 24.33 H new ATOM 0 HH21 ARG A 75 27.779 12.009 -1.469 1.00 35.33 H new ATOM 0 HH22 ARG A 75 28.887 13.205 -2.150 1.00 35.33 H new ATOM 844 N LYS A 76 21.548 10.950 -0.715 1.00 12.24 N ATOM 845 CA LYS A 76 21.037 9.769 -0.030 1.00 23.44 C ATOM 846 C LYS A 76 19.522 9.842 0.125 1.00 33.14 C ATOM 847 O LYS A 76 18.867 8.836 0.399 1.00 21.14 O ATOM 848 CB LYS A 76 21.695 9.627 1.345 1.00 60.41 C ATOM 849 CG LYS A 76 23.212 9.570 1.290 1.00 11.25 C ATOM 850 CD LYS A 76 23.828 9.796 2.661 1.00 52.30 C ATOM 851 CE LYS A 76 23.388 8.730 3.653 1.00 53.34 C ATOM 852 NZ LYS A 76 23.944 8.974 5.012 1.00 23.22 N ATOM 0 H LYS A 76 22.147 11.544 -0.141 1.00 12.24 H new ATOM 0 HA LYS A 76 21.280 8.896 -0.635 1.00 23.44 H new ATOM 0 HB2 LYS A 76 21.394 10.467 1.971 1.00 60.41 H new ATOM 0 HB3 LYS A 76 21.323 8.722 1.825 1.00 60.41 H new ATOM 0 HG2 LYS A 76 23.527 8.601 0.904 1.00 11.25 H new ATOM 0 HG3 LYS A 76 23.581 10.325 0.595 1.00 11.25 H new ATOM 0 HD2 LYS A 76 24.915 9.791 2.578 1.00 52.30 H new ATOM 0 HD3 LYS A 76 23.541 10.780 3.032 1.00 52.30 H new ATOM 0 HE2 LYS A 76 22.299 8.709 3.704 1.00 53.34 H new ATOM 0 HE3 LYS A 76 23.709 7.750 3.300 1.00 53.34 H new ATOM 0 HZ1 LYS A 76 23.621 8.226 5.659 1.00 23.22 H new ATOM 0 HZ2 LYS A 76 24.983 8.969 4.968 1.00 23.22 H new ATOM 0 HZ3 LYS A 76 23.617 9.898 5.360 1.00 23.22 H new ATOM 866 N ARG A 77 18.970 11.038 -0.053 1.00 23.12 N ATOM 867 CA ARG A 77 17.532 11.242 0.067 1.00 33.52 C ATOM 868 C ARG A 77 16.808 10.759 -1.187 1.00 11.34 C ATOM 869 O ARG A 77 15.625 10.419 -1.140 1.00 43.33 O ATOM 870 CB ARG A 77 17.223 12.720 0.310 1.00 31.15 C ATOM 871 CG ARG A 77 15.815 12.971 0.824 1.00 54.50 C ATOM 872 CD ARG A 77 15.708 14.320 1.519 1.00 33.32 C ATOM 873 NE ARG A 77 14.408 14.504 2.160 1.00 62.32 N ATOM 874 CZ ARG A 77 14.057 13.908 3.294 1.00 3.22 C ATOM 875 NH1 ARG A 77 14.905 13.095 3.910 1.00 53.22 N ATOM 876 NH2 ARG A 77 12.857 14.126 3.815 1.00 35.23 N ATOM 0 H ARG A 77 19.498 11.881 -0.281 1.00 23.12 H new ATOM 0 HA ARG A 77 17.178 10.660 0.918 1.00 33.52 H new ATOM 0 HB2 ARG A 77 17.939 13.119 1.028 1.00 31.15 H new ATOM 0 HB3 ARG A 77 17.364 13.270 -0.620 1.00 31.15 H new ATOM 0 HG2 ARG A 77 15.111 12.932 -0.007 1.00 54.50 H new ATOM 0 HG3 ARG A 77 15.533 12.179 1.518 1.00 54.50 H new ATOM 0 HD2 ARG A 77 16.496 14.406 2.267 1.00 33.32 H new ATOM 0 HD3 ARG A 77 15.870 15.116 0.792 1.00 33.32 H new ATOM 0 HE ARG A 77 13.733 15.124 1.712 1.00 62.32 H new ATOM 0 HH11 ARG A 77 15.829 12.926 3.513 1.00 53.22 H new ATOM 0 HH12 ARG A 77 14.633 12.639 4.781 1.00 53.22 H new ATOM 0 HH21 ARG A 77 12.203 14.752 3.345 1.00 35.23 H new ATOM 0 HH22 ARG A 77 12.588 13.668 4.686 1.00 35.23 H new ATOM 890 N ILE A 78 17.526 10.733 -2.305 1.00 15.24 N ATOM 891 CA ILE A 78 16.952 10.292 -3.570 1.00 12.41 C ATOM 892 C ILE A 78 17.148 8.793 -3.770 1.00 12.42 C ATOM 893 O ILE A 78 16.189 8.056 -4.001 1.00 53.02 O ATOM 894 CB ILE A 78 17.573 11.044 -4.762 1.00 65.40 C ATOM 895 CG1 ILE A 78 17.263 12.539 -4.669 1.00 31.13 C ATOM 896 CG2 ILE A 78 17.060 10.471 -6.075 1.00 11.33 C ATOM 897 CD1 ILE A 78 18.498 13.412 -4.644 1.00 12.10 C ATOM 0 H ILE A 78 18.506 11.012 -2.360 1.00 15.24 H new ATOM 0 HA ILE A 78 15.886 10.513 -3.527 1.00 12.41 H new ATOM 0 HB ILE A 78 18.655 10.915 -4.730 1.00 65.40 H new ATOM 0 HG12 ILE A 78 16.642 12.826 -5.517 1.00 31.13 H new ATOM 0 HG13 ILE A 78 16.678 12.725 -3.768 1.00 31.13 H new ATOM 0 HG21 ILE A 78 17.508 11.013 -6.908 1.00 11.33 H new ATOM 0 HG22 ILE A 78 17.329 9.417 -6.141 1.00 11.33 H new ATOM 0 HG23 ILE A 78 15.976 10.573 -6.117 1.00 11.33 H new ATOM 0 HD11 ILE A 78 18.202 14.459 -4.577 1.00 12.10 H new ATOM 0 HD12 ILE A 78 19.110 13.152 -3.780 1.00 12.10 H new ATOM 0 HD13 ILE A 78 19.073 13.255 -5.557 1.00 12.10 H new ATOM 909 N LEU A 79 18.396 8.348 -3.678 1.00 0.34 N ATOM 910 CA LEU A 79 18.719 6.936 -3.846 1.00 70.33 C ATOM 911 C LEU A 79 17.902 6.072 -2.890 1.00 42.42 C ATOM 912 O LEU A 79 17.532 4.945 -3.219 1.00 15.34 O ATOM 913 CB LEU A 79 20.213 6.702 -3.613 1.00 14.32 C ATOM 914 CG LEU A 79 21.148 7.175 -4.726 1.00 71.13 C ATOM 915 CD1 LEU A 79 22.461 7.676 -4.144 1.00 74.22 C ATOM 916 CD2 LEU A 79 21.398 6.054 -5.724 1.00 63.33 C ATOM 0 H LEU A 79 19.201 8.945 -3.488 1.00 0.34 H new ATOM 0 HA LEU A 79 18.468 6.651 -4.868 1.00 70.33 H new ATOM 0 HB2 LEU A 79 20.499 7.203 -2.688 1.00 14.32 H new ATOM 0 HB3 LEU A 79 20.374 5.635 -3.460 1.00 14.32 H new ATOM 0 HG LEU A 79 20.668 8.002 -5.250 1.00 71.13 H new ATOM 0 HD11 LEU A 79 23.114 8.008 -4.951 1.00 74.22 H new ATOM 0 HD12 LEU A 79 22.265 8.509 -3.469 1.00 74.22 H new ATOM 0 HD13 LEU A 79 22.946 6.870 -3.594 1.00 74.22 H new ATOM 0 HD21 LEU A 79 22.066 6.408 -6.509 1.00 63.33 H new ATOM 0 HD22 LEU A 79 21.856 5.207 -5.213 1.00 63.33 H new ATOM 0 HD23 LEU A 79 20.451 5.742 -6.166 1.00 63.33 H new ATOM 928 N ARG A 80 17.624 6.610 -1.707 1.00 75.11 N ATOM 929 CA ARG A 80 16.850 5.889 -0.704 1.00 15.13 C ATOM 930 C ARG A 80 15.434 5.615 -1.203 1.00 13.25 C ATOM 931 O ARG A 80 14.765 4.695 -0.730 1.00 54.22 O ATOM 932 CB ARG A 80 16.797 6.687 0.601 1.00 72.15 C ATOM 933 CG ARG A 80 17.925 6.355 1.563 1.00 3.53 C ATOM 934 CD ARG A 80 17.847 7.200 2.825 1.00 1.33 C ATOM 935 NE ARG A 80 17.967 6.390 4.035 1.00 53.25 N ATOM 936 CZ ARG A 80 17.852 6.882 5.263 1.00 12.21 C ATOM 937 NH1 ARG A 80 17.615 8.174 5.444 1.00 41.11 N ATOM 938 NH2 ARG A 80 17.973 6.081 6.314 1.00 42.11 N ATOM 0 H ARG A 80 17.923 7.542 -1.420 1.00 75.11 H new ATOM 0 HA ARG A 80 17.342 4.934 -0.519 1.00 15.13 H new ATOM 0 HB2 ARG A 80 16.831 7.751 0.368 1.00 72.15 H new ATOM 0 HB3 ARG A 80 15.843 6.499 1.094 1.00 72.15 H new ATOM 0 HG2 ARG A 80 17.880 5.299 1.828 1.00 3.53 H new ATOM 0 HG3 ARG A 80 18.884 6.520 1.072 1.00 3.53 H new ATOM 0 HD2 ARG A 80 18.639 7.948 2.810 1.00 1.33 H new ATOM 0 HD3 ARG A 80 16.900 7.739 2.842 1.00 1.33 H new ATOM 0 HE ARG A 80 18.149 5.392 3.931 1.00 53.25 H new ATOM 0 HH11 ARG A 80 17.520 8.793 4.639 1.00 41.11 H new ATOM 0 HH12 ARG A 80 17.527 8.549 6.389 1.00 41.11 H new ATOM 0 HH21 ARG A 80 18.155 5.086 6.179 1.00 42.11 H new ATOM 0 HH22 ARG A 80 17.885 6.460 7.257 1.00 42.11 H new ATOM 952 N LEU A 81 14.983 6.420 -2.159 1.00 23.41 N ATOM 953 CA LEU A 81 13.646 6.265 -2.722 1.00 65.22 C ATOM 954 C LEU A 81 13.678 5.382 -3.965 1.00 63.34 C ATOM 955 O LEU A 81 12.714 4.675 -4.263 1.00 23.11 O ATOM 956 CB LEU A 81 13.056 7.633 -3.069 1.00 64.33 C ATOM 957 CG LEU A 81 11.583 7.644 -3.478 1.00 32.04 C ATOM 958 CD1 LEU A 81 10.688 7.588 -2.249 1.00 41.51 C ATOM 959 CD2 LEU A 81 11.270 8.877 -4.312 1.00 41.51 C ATOM 0 H LEU A 81 15.523 7.186 -2.560 1.00 23.41 H new ATOM 0 HA LEU A 81 13.016 5.784 -1.973 1.00 65.22 H new ATOM 0 HB2 LEU A 81 13.178 8.288 -2.207 1.00 64.33 H new ATOM 0 HB3 LEU A 81 13.641 8.063 -3.882 1.00 64.33 H new ATOM 0 HG LEU A 81 11.388 6.760 -4.086 1.00 32.04 H new ATOM 0 HD11 LEU A 81 9.643 7.597 -2.559 1.00 41.51 H new ATOM 0 HD12 LEU A 81 10.893 6.675 -1.691 1.00 41.51 H new ATOM 0 HD13 LEU A 81 10.886 8.453 -1.615 1.00 41.51 H new ATOM 0 HD21 LEU A 81 10.217 8.868 -4.594 1.00 41.51 H new ATOM 0 HD22 LEU A 81 11.482 9.774 -3.730 1.00 41.51 H new ATOM 0 HD23 LEU A 81 11.886 8.874 -5.211 1.00 41.51 H new ATOM 971 N LEU A 82 14.793 5.425 -4.687 1.00 53.11 N ATOM 972 CA LEU A 82 14.952 4.627 -5.898 1.00 31.12 C ATOM 973 C LEU A 82 14.993 3.138 -5.567 1.00 50.42 C ATOM 974 O LEU A 82 14.497 2.310 -6.330 1.00 42.14 O ATOM 975 CB LEU A 82 16.229 5.033 -6.636 1.00 20.45 C ATOM 976 CG LEU A 82 16.136 5.083 -8.161 1.00 32.31 C ATOM 977 CD1 LEU A 82 17.422 5.634 -8.756 1.00 52.44 C ATOM 978 CD2 LEU A 82 15.836 3.701 -8.723 1.00 32.44 C ATOM 0 H LEU A 82 15.600 6.004 -4.455 1.00 53.11 H new ATOM 0 HA LEU A 82 14.093 4.814 -6.542 1.00 31.12 H new ATOM 0 HB2 LEU A 82 16.534 6.016 -6.278 1.00 20.45 H new ATOM 0 HB3 LEU A 82 17.020 4.335 -6.363 1.00 20.45 H new ATOM 0 HG LEU A 82 15.318 5.750 -8.434 1.00 32.31 H new ATOM 0 HD11 LEU A 82 17.337 5.662 -9.842 1.00 52.44 H new ATOM 0 HD12 LEU A 82 17.595 6.642 -8.379 1.00 52.44 H new ATOM 0 HD13 LEU A 82 18.257 4.993 -8.474 1.00 52.44 H new ATOM 0 HD21 LEU A 82 15.773 3.756 -9.810 1.00 32.44 H new ATOM 0 HD22 LEU A 82 16.632 3.012 -8.440 1.00 32.44 H new ATOM 0 HD23 LEU A 82 14.887 3.343 -8.323 1.00 32.44 H new ATOM 990 N GLN A 83 15.585 2.807 -4.424 1.00 42.53 N ATOM 991 CA GLN A 83 15.689 1.419 -3.992 1.00 60.34 C ATOM 992 C GLN A 83 14.336 0.891 -3.526 1.00 62.14 C ATOM 993 O GLN A 83 14.242 -0.205 -2.973 1.00 71.32 O ATOM 994 CB GLN A 83 16.716 1.288 -2.866 1.00 42.05 C ATOM 995 CG GLN A 83 18.144 1.123 -3.362 1.00 31.45 C ATOM 996 CD GLN A 83 19.160 1.164 -2.237 1.00 71.12 C ATOM 997 OE1 GLN A 83 18.846 1.562 -1.115 1.00 54.12 O ATOM 998 NE2 GLN A 83 20.387 0.751 -2.532 1.00 41.24 N ATOM 0 H GLN A 83 16.000 3.481 -3.781 1.00 42.53 H new ATOM 0 HA GLN A 83 16.017 0.824 -4.844 1.00 60.34 H new ATOM 0 HB2 GLN A 83 16.661 2.172 -2.230 1.00 42.05 H new ATOM 0 HB3 GLN A 83 16.455 0.431 -2.245 1.00 42.05 H new ATOM 0 HG2 GLN A 83 18.233 0.175 -3.893 1.00 31.45 H new ATOM 0 HG3 GLN A 83 18.369 1.912 -4.079 1.00 31.45 H new ATOM 0 HE21 GLN A 83 20.604 0.429 -3.475 1.00 41.24 H new ATOM 0 HE22 GLN A 83 21.113 0.756 -1.815 1.00 41.24 H new