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=-0.00943 X(o=-0.0094,f=-0.096) USER MOD Single : A 35 THR OG1 : rot -97:sc= 1.2 USER MOD Single : A 37 HIS : no HD1:sc= -0.113 X(o=-0.11,f=-0.064) USER MOD Single : A 40 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 41 TYR OH : rot 180:sc= -0.364 USER MOD Single : A 44 THR OG1 : rot 170:sc= 0 USER MOD Single : A 48 HIS : no HD1:sc= -2.51 K(o=-2.5,f=-3.7!) USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 61 HIS : no HD1:sc= -3.21! K(o=-3.2!,f=-3.9) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 GLN : amide:sc= 0 X(o=0,f=-0.0066) USER MOD Single : A 70 SER OG : rot 180:sc= 0 USER MOD Single : A 72 THR OG1 : rot -82:sc= 0.093 USER MOD Single : A 74 HIS : no HD1:sc= -0.431 K(o=-0.43,f=-1.5) USER MOD Single : A 76 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 83 GLN : amide:sc= -0.064 X(o=-0.064,f=0) USER MOD ----------------------------------------------------------------- ATOM 69 N GLN A 25 5.903 6.179 -16.359 1.00 23.24 N ATOM 70 CA GLN A 25 7.103 6.560 -17.095 1.00 14.42 C ATOM 71 C GLN A 25 7.113 8.059 -17.380 1.00 31.44 C ATOM 72 O GLN A 25 8.166 8.696 -17.365 1.00 21.02 O ATOM 73 CB GLN A 25 7.191 5.779 -18.407 1.00 3.20 C ATOM 74 CG GLN A 25 5.926 5.855 -19.247 1.00 5.11 C ATOM 75 CD GLN A 25 5.351 4.488 -19.561 1.00 4.03 C ATOM 76 OE1 GLN A 25 6.074 3.574 -19.957 1.00 65.25 O ATOM 77 NE2 GLN A 25 4.044 4.341 -19.384 1.00 75.10 N ATOM 0 HA GLN A 25 7.969 6.320 -16.479 1.00 14.42 H new ATOM 0 HB2 GLN A 25 8.029 6.160 -18.991 1.00 3.20 H new ATOM 0 HB3 GLN A 25 7.407 4.734 -18.184 1.00 3.20 H new ATOM 0 HG2 GLN A 25 5.179 6.447 -18.719 1.00 5.11 H new ATOM 0 HG3 GLN A 25 6.144 6.376 -20.179 1.00 5.11 H new ATOM 0 HE21 GLN A 25 3.483 5.126 -19.054 1.00 75.10 H new ATOM 0 HE22 GLN A 25 3.601 3.443 -19.578 1.00 75.10 H new ATOM 86 N ASP A 26 5.935 8.615 -17.639 1.00 34.52 N ATOM 87 CA ASP A 26 5.808 10.039 -17.927 1.00 33.55 C ATOM 88 C ASP A 26 5.495 10.824 -16.657 1.00 31.34 C ATOM 89 O ASP A 26 4.567 11.633 -16.627 1.00 41.41 O ATOM 90 CB ASP A 26 4.714 10.274 -18.969 1.00 50.43 C ATOM 91 CG ASP A 26 4.625 9.148 -19.980 1.00 43.33 C ATOM 92 OD1 ASP A 26 5.336 9.213 -21.006 1.00 11.55 O ATOM 93 OD2 ASP A 26 3.846 8.201 -19.746 1.00 41.20 O ATOM 0 H ASP A 26 5.054 8.101 -17.655 1.00 34.52 H new ATOM 0 HA ASP A 26 6.760 10.391 -18.325 1.00 33.55 H new ATOM 0 HB2 ASP A 26 3.754 10.382 -18.465 1.00 50.43 H new ATOM 0 HB3 ASP A 26 4.908 11.212 -19.490 1.00 50.43 H new ATOM 98 N LEU A 27 6.274 10.578 -15.609 1.00 12.52 N ATOM 99 CA LEU A 27 6.080 11.262 -14.335 1.00 33.24 C ATOM 100 C LEU A 27 7.155 12.321 -14.115 1.00 62.12 C ATOM 101 O LEU A 27 8.342 12.006 -14.028 1.00 21.24 O ATOM 102 CB LEU A 27 6.099 10.253 -13.185 1.00 12.45 C ATOM 103 CG LEU A 27 6.193 10.843 -11.777 1.00 31.44 C ATOM 104 CD1 LEU A 27 4.908 10.586 -11.004 1.00 5.23 C ATOM 105 CD2 LEU A 27 7.389 10.263 -11.035 1.00 14.22 C ATOM 0 H LEU A 27 7.045 9.911 -15.616 1.00 12.52 H new ATOM 0 HA LEU A 27 5.109 11.757 -14.361 1.00 33.24 H new ATOM 0 HB2 LEU A 27 5.195 9.648 -13.244 1.00 12.45 H new ATOM 0 HB3 LEU A 27 6.943 9.580 -13.333 1.00 12.45 H new ATOM 0 HG LEU A 27 6.332 11.921 -11.863 1.00 31.44 H new ATOM 0 HD11 LEU A 27 4.993 11.013 -10.005 1.00 5.23 H new ATOM 0 HD12 LEU A 27 4.071 11.049 -11.526 1.00 5.23 H new ATOM 0 HD13 LEU A 27 4.738 9.512 -10.927 1.00 5.23 H new ATOM 0 HD21 LEU A 27 7.441 10.694 -10.035 1.00 14.22 H new ATOM 0 HD22 LEU A 27 7.280 9.181 -10.959 1.00 14.22 H new ATOM 0 HD23 LEU A 27 8.304 10.498 -11.579 1.00 14.22 H new ATOM 117 N ASP A 28 6.732 13.577 -14.025 1.00 73.24 N ATOM 118 CA ASP A 28 7.658 14.683 -13.813 1.00 22.33 C ATOM 119 C ASP A 28 8.637 14.363 -12.687 1.00 71.22 C ATOM 120 O ASP A 28 8.244 13.857 -11.635 1.00 44.23 O ATOM 121 CB ASP A 28 6.890 15.965 -13.488 1.00 74.40 C ATOM 122 CG ASP A 28 7.552 17.199 -14.067 1.00 4.34 C ATOM 123 OD1 ASP A 28 7.390 17.447 -15.280 1.00 72.10 O ATOM 124 OD2 ASP A 28 8.233 17.918 -13.306 1.00 11.41 O ATOM 0 H ASP A 28 5.753 13.855 -14.096 1.00 73.24 H new ATOM 0 HA ASP A 28 8.224 14.832 -14.732 1.00 22.33 H new ATOM 0 HB2 ASP A 28 5.875 15.885 -13.876 1.00 74.40 H new ATOM 0 HB3 ASP A 28 6.810 16.073 -12.406 1.00 74.40 H new ATOM 129 N ILE A 29 9.912 14.660 -12.916 1.00 74.13 N ATOM 130 CA ILE A 29 10.946 14.404 -11.922 1.00 32.24 C ATOM 131 C ILE A 29 10.656 15.149 -10.623 1.00 44.42 C ATOM 132 O ILE A 29 11.171 14.794 -9.563 1.00 72.44 O ATOM 133 CB ILE A 29 12.337 14.815 -12.437 1.00 44.35 C ATOM 134 CG1 ILE A 29 13.420 14.391 -11.443 1.00 60.11 C ATOM 135 CG2 ILE A 29 12.390 16.317 -12.678 1.00 24.41 C ATOM 136 CD1 ILE A 29 13.433 12.905 -11.162 1.00 32.34 C ATOM 0 H ILE A 29 10.253 15.078 -13.782 1.00 74.13 H new ATOM 0 HA ILE A 29 10.941 13.331 -11.732 1.00 32.24 H new ATOM 0 HB ILE A 29 12.522 14.308 -13.384 1.00 44.35 H new ATOM 0 HG12 ILE A 29 14.394 14.688 -11.831 1.00 60.11 H new ATOM 0 HG13 ILE A 29 13.273 14.929 -10.506 1.00 60.11 H new ATOM 0 HG21 ILE A 29 13.380 16.592 -13.042 1.00 24.41 H new ATOM 0 HG22 ILE A 29 11.641 16.593 -13.420 1.00 24.41 H new ATOM 0 HG23 ILE A 29 12.187 16.843 -11.745 1.00 24.41 H new ATOM 0 HD11 ILE A 29 14.226 12.676 -10.449 1.00 32.34 H new ATOM 0 HD12 ILE A 29 12.472 12.605 -10.744 1.00 32.34 H new ATOM 0 HD13 ILE A 29 13.611 12.361 -12.090 1.00 32.34 H new ATOM 148 N ALA A 30 9.828 16.185 -10.714 1.00 21.32 N ATOM 149 CA ALA A 30 9.467 16.978 -9.546 1.00 13.41 C ATOM 150 C ALA A 30 8.466 16.236 -8.666 1.00 42.42 C ATOM 151 O ALA A 30 8.497 16.351 -7.441 1.00 12.42 O ATOM 152 CB ALA A 30 8.899 18.323 -9.976 1.00 73.44 C ATOM 0 H ALA A 30 9.395 16.494 -11.584 1.00 21.32 H new ATOM 0 HA ALA A 30 10.370 17.148 -8.960 1.00 13.41 H new ATOM 0 HB1 ALA A 30 8.634 18.905 -9.093 1.00 73.44 H new ATOM 0 HB2 ALA A 30 9.646 18.865 -10.557 1.00 73.44 H new ATOM 0 HB3 ALA A 30 8.010 18.164 -10.587 1.00 73.44 H new ATOM 158 N VAL A 31 7.579 15.475 -9.299 1.00 40.31 N ATOM 159 CA VAL A 31 6.569 14.714 -8.574 1.00 21.03 C ATOM 160 C VAL A 31 7.183 13.496 -7.892 1.00 42.32 C ATOM 161 O VAL A 31 6.651 12.992 -6.903 1.00 61.24 O ATOM 162 CB VAL A 31 5.437 14.249 -9.509 1.00 65.23 C ATOM 163 CG1 VAL A 31 4.470 13.339 -8.767 1.00 4.43 C ATOM 164 CG2 VAL A 31 4.709 15.446 -10.100 1.00 41.42 C ATOM 0 H VAL A 31 7.540 15.369 -10.313 1.00 40.31 H new ATOM 0 HA VAL A 31 6.154 15.380 -7.817 1.00 21.03 H new ATOM 0 HB VAL A 31 5.877 13.680 -10.328 1.00 65.23 H new ATOM 0 HG11 VAL A 31 3.677 13.021 -9.444 1.00 4.43 H new ATOM 0 HG12 VAL A 31 5.005 12.464 -8.398 1.00 4.43 H new ATOM 0 HG13 VAL A 31 4.034 13.879 -7.927 1.00 4.43 H new ATOM 0 HG21 VAL A 31 3.912 15.099 -10.758 1.00 41.42 H new ATOM 0 HG22 VAL A 31 4.281 16.045 -9.296 1.00 41.42 H new ATOM 0 HG23 VAL A 31 5.411 16.054 -10.670 1.00 41.42 H new ATOM 174 N TRP A 32 8.306 13.030 -8.427 1.00 34.40 N ATOM 175 CA TRP A 32 8.993 11.870 -7.870 1.00 1.34 C ATOM 176 C TRP A 32 9.739 12.242 -6.593 1.00 31.43 C ATOM 177 O TRP A 32 9.548 11.619 -5.547 1.00 63.22 O ATOM 178 CB TRP A 32 9.969 11.289 -8.894 1.00 51.11 C ATOM 179 CG TRP A 32 10.515 9.950 -8.501 1.00 22.10 C ATOM 180 CD1 TRP A 32 9.802 8.806 -8.281 1.00 52.30 C ATOM 181 CD2 TRP A 32 11.890 9.617 -8.279 1.00 72.45 C ATOM 182 NE1 TRP A 32 10.650 7.782 -7.936 1.00 44.01 N ATOM 183 CE2 TRP A 32 11.937 8.253 -7.929 1.00 14.11 C ATOM 184 CE3 TRP A 32 13.086 10.336 -8.345 1.00 52.42 C ATOM 185 CZ2 TRP A 32 13.132 7.599 -7.645 1.00 21.55 C ATOM 186 CZ3 TRP A 32 14.271 9.685 -8.062 1.00 44.43 C ATOM 187 CH2 TRP A 32 14.288 8.328 -7.716 1.00 72.33 C ATOM 0 H TRP A 32 8.760 13.437 -9.245 1.00 34.40 H new ATOM 0 HA TRP A 32 8.243 11.117 -7.626 1.00 1.34 H new ATOM 0 HB2 TRP A 32 9.464 11.199 -9.856 1.00 51.11 H new ATOM 0 HB3 TRP A 32 10.797 11.985 -9.032 1.00 51.11 H new ATOM 0 HD1 TRP A 32 8.729 8.719 -8.366 1.00 52.30 H new ATOM 0 HE1 TRP A 32 10.368 6.826 -7.720 1.00 44.01 H new ATOM 0 HE3 TRP A 32 13.084 11.382 -8.613 1.00 52.42 H new ATOM 0 HZ2 TRP A 32 13.147 6.553 -7.378 1.00 21.55 H new ATOM 0 HZ3 TRP A 32 15.201 10.232 -8.108 1.00 44.43 H new ATOM 0 HH2 TRP A 32 15.231 7.848 -7.501 1.00 72.33 H new ATOM 198 N LEU A 33 10.588 13.259 -6.683 1.00 50.23 N ATOM 199 CA LEU A 33 11.363 13.714 -5.534 1.00 33.12 C ATOM 200 C LEU A 33 10.461 14.378 -4.498 1.00 24.22 C ATOM 201 O LEU A 33 10.799 14.441 -3.316 1.00 43.32 O ATOM 202 CB LEU A 33 12.451 14.692 -5.982 1.00 34.44 C ATOM 203 CG LEU A 33 13.726 14.064 -6.546 1.00 54.44 C ATOM 204 CD1 LEU A 33 14.257 14.889 -7.708 1.00 40.51 C ATOM 205 CD2 LEU A 33 14.781 13.930 -5.458 1.00 40.14 C ATOM 0 H LEU A 33 10.758 13.785 -7.540 1.00 50.23 H new ATOM 0 HA LEU A 33 11.833 12.844 -5.076 1.00 33.12 H new ATOM 0 HB2 LEU A 33 12.029 15.352 -6.740 1.00 34.44 H new ATOM 0 HB3 LEU A 33 12.723 15.317 -5.131 1.00 34.44 H new ATOM 0 HG LEU A 33 13.485 13.067 -6.915 1.00 54.44 H new ATOM 0 HD11 LEU A 33 15.165 14.428 -8.097 1.00 40.51 H new ATOM 0 HD12 LEU A 33 13.506 14.933 -8.496 1.00 40.51 H new ATOM 0 HD13 LEU A 33 14.482 15.899 -7.365 1.00 40.51 H new ATOM 0 HD21 LEU A 33 15.681 13.481 -5.878 1.00 40.14 H new ATOM 0 HD22 LEU A 33 15.019 14.916 -5.059 1.00 40.14 H new ATOM 0 HD23 LEU A 33 14.399 13.297 -4.657 1.00 40.14 H new ATOM 217 N ALA A 34 9.312 14.869 -4.949 1.00 41.41 N ATOM 218 CA ALA A 34 8.360 15.524 -4.061 1.00 1.52 C ATOM 219 C ALA A 34 7.848 14.559 -2.997 1.00 53.22 C ATOM 220 O ALA A 34 7.301 14.977 -1.976 1.00 32.21 O ATOM 221 CB ALA A 34 7.199 16.096 -4.861 1.00 10.23 C ATOM 0 H ALA A 34 9.018 14.826 -5.925 1.00 41.41 H new ATOM 0 HA ALA A 34 8.875 16.341 -3.555 1.00 1.52 H new ATOM 0 HB1 ALA A 34 6.496 16.582 -4.185 1.00 10.23 H new ATOM 0 HB2 ALA A 34 7.576 16.825 -5.578 1.00 10.23 H new ATOM 0 HB3 ALA A 34 6.693 15.291 -5.394 1.00 10.23 H new ATOM 227 N THR A 35 8.027 13.265 -3.243 1.00 44.12 N ATOM 228 CA THR A 35 7.582 12.240 -2.308 1.00 14.23 C ATOM 229 C THR A 35 8.408 12.268 -1.027 1.00 70.11 C ATOM 230 O THR A 35 7.946 11.840 0.031 1.00 43.10 O ATOM 231 CB THR A 35 7.669 10.834 -2.931 1.00 53.42 C ATOM 232 OG1 THR A 35 9.033 10.512 -3.224 1.00 31.00 O ATOM 233 CG2 THR A 35 6.839 10.754 -4.204 1.00 0.33 C ATOM 0 H THR A 35 8.478 12.902 -4.083 1.00 44.12 H new ATOM 0 HA THR A 35 6.541 12.460 -2.071 1.00 14.23 H new ATOM 0 HB THR A 35 7.273 10.117 -2.212 1.00 53.42 H new ATOM 0 HG1 THR A 35 9.218 10.701 -4.168 1.00 31.00 H new ATOM 0 HG21 THR A 35 6.916 9.752 -4.626 1.00 0.33 H new ATOM 0 HG22 THR A 35 5.796 10.971 -3.973 1.00 0.33 H new ATOM 0 HG23 THR A 35 7.210 11.481 -4.926 1.00 0.33 H new ATOM 241 N VAL A 36 9.633 12.775 -1.129 1.00 74.32 N ATOM 242 CA VAL A 36 10.523 12.860 0.022 1.00 22.10 C ATOM 243 C VAL A 36 10.822 14.312 0.380 1.00 75.43 C ATOM 244 O VAL A 36 11.760 14.599 1.123 1.00 23.22 O ATOM 245 CB VAL A 36 11.851 12.124 -0.240 1.00 33.14 C ATOM 246 CG1 VAL A 36 11.615 10.627 -0.370 1.00 73.12 C ATOM 247 CG2 VAL A 36 12.529 12.676 -1.484 1.00 71.44 C ATOM 0 H VAL A 36 10.031 13.133 -1.997 1.00 74.32 H new ATOM 0 HA VAL A 36 10.009 12.382 0.856 1.00 22.10 H new ATOM 0 HB VAL A 36 12.513 12.290 0.610 1.00 33.14 H new ATOM 0 HG11 VAL A 36 12.564 10.124 -0.555 1.00 73.12 H new ATOM 0 HG12 VAL A 36 11.176 10.246 0.552 1.00 73.12 H new ATOM 0 HG13 VAL A 36 10.936 10.437 -1.201 1.00 73.12 H new ATOM 0 HG21 VAL A 36 13.465 12.145 -1.654 1.00 71.44 H new ATOM 0 HG22 VAL A 36 11.874 12.542 -2.345 1.00 71.44 H new ATOM 0 HG23 VAL A 36 12.734 13.738 -1.346 1.00 71.44 H new ATOM 257 N HIS A 37 10.016 15.224 -0.154 1.00 41.41 N ATOM 258 CA HIS A 37 10.193 16.648 0.110 1.00 50.02 C ATOM 259 C HIS A 37 11.530 17.140 -0.437 1.00 74.02 C ATOM 260 O HIS A 37 12.232 17.914 0.214 1.00 12.33 O ATOM 261 CB HIS A 37 10.111 16.924 1.611 1.00 15.04 C ATOM 262 CG HIS A 37 9.845 18.360 1.943 1.00 55.24 C ATOM 263 ND1 HIS A 37 9.964 18.873 3.217 1.00 13.20 N ATOM 264 CD2 HIS A 37 9.465 19.395 1.156 1.00 30.54 C ATOM 265 CE1 HIS A 37 9.667 20.160 3.201 1.00 43.43 C ATOM 266 NE2 HIS A 37 9.362 20.502 1.962 1.00 74.11 N ATOM 0 H HIS A 37 9.235 15.003 -0.771 1.00 41.41 H new ATOM 0 HA HIS A 37 9.392 17.188 -0.395 1.00 50.02 H new ATOM 0 HB2 HIS A 37 9.322 16.308 2.043 1.00 15.04 H new ATOM 0 HB3 HIS A 37 11.047 16.619 2.080 1.00 15.04 H new ATOM 0 HD2 HIS A 37 9.278 19.357 0.093 1.00 30.54 H new ATOM 0 HE1 HIS A 37 9.673 20.820 4.056 1.00 43.43 H new ATOM 0 HE2 HIS A 37 9.094 21.437 1.654 1.00 74.11 H new ATOM 274 N LEU A 38 11.876 16.685 -1.636 1.00 52.44 N ATOM 275 CA LEU A 38 13.129 17.079 -2.271 1.00 60.43 C ATOM 276 C LEU A 38 12.924 17.351 -3.758 1.00 2.41 C ATOM 277 O LEU A 38 13.855 17.233 -4.554 1.00 20.11 O ATOM 278 CB LEU A 38 14.184 15.987 -2.082 1.00 11.21 C ATOM 279 CG LEU A 38 14.521 15.623 -0.636 1.00 0.24 C ATOM 280 CD1 LEU A 38 15.294 14.315 -0.581 1.00 21.33 C ATOM 281 CD2 LEU A 38 15.314 16.741 0.025 1.00 42.42 C ATOM 0 H LEU A 38 11.307 16.043 -2.188 1.00 52.44 H new ATOM 0 HA LEU A 38 13.475 17.997 -1.797 1.00 60.43 H new ATOM 0 HB2 LEU A 38 13.841 15.087 -2.592 1.00 11.21 H new ATOM 0 HB3 LEU A 38 15.101 16.305 -2.579 1.00 11.21 H new ATOM 0 HG LEU A 38 13.588 15.493 -0.088 1.00 0.24 H new ATOM 0 HD11 LEU A 38 15.525 14.072 0.456 1.00 21.33 H new ATOM 0 HD12 LEU A 38 14.691 13.517 -1.015 1.00 21.33 H new ATOM 0 HD13 LEU A 38 16.221 14.416 -1.145 1.00 21.33 H new ATOM 0 HD21 LEU A 38 15.545 16.464 1.054 1.00 42.42 H new ATOM 0 HD22 LEU A 38 16.242 16.903 -0.524 1.00 42.42 H new ATOM 0 HD23 LEU A 38 14.724 17.658 0.020 1.00 42.42 H new ATOM 293 N GLU A 39 11.700 17.719 -4.124 1.00 2.22 N ATOM 294 CA GLU A 39 11.375 18.010 -5.515 1.00 53.21 C ATOM 295 C GLU A 39 12.284 19.104 -6.069 1.00 75.33 C ATOM 296 O GLU A 39 12.486 19.202 -7.279 1.00 74.02 O ATOM 297 CB GLU A 39 9.911 18.436 -5.641 1.00 55.40 C ATOM 298 CG GLU A 39 9.650 19.862 -5.185 1.00 2.21 C ATOM 299 CD GLU A 39 8.175 20.214 -5.183 1.00 2.00 C ATOM 300 OE1 GLU A 39 7.372 19.407 -5.695 1.00 15.03 O ATOM 301 OE2 GLU A 39 7.825 21.297 -4.669 1.00 0.10 O ATOM 0 H GLU A 39 10.918 17.822 -3.477 1.00 2.22 H new ATOM 0 HA GLU A 39 11.533 17.102 -6.096 1.00 53.21 H new ATOM 0 HB2 GLU A 39 9.600 18.333 -6.681 1.00 55.40 H new ATOM 0 HB3 GLU A 39 9.292 17.757 -5.054 1.00 55.40 H new ATOM 0 HG2 GLU A 39 10.053 19.998 -4.182 1.00 2.21 H new ATOM 0 HG3 GLU A 39 10.183 20.552 -5.839 1.00 2.21 H new ATOM 308 N GLN A 40 12.827 19.923 -5.175 1.00 25.52 N ATOM 309 CA GLN A 40 13.713 21.009 -5.574 1.00 44.53 C ATOM 310 C GLN A 40 14.912 20.477 -6.352 1.00 62.33 C ATOM 311 O GLN A 40 15.516 21.194 -7.150 1.00 10.51 O ATOM 312 CB GLN A 40 14.192 21.784 -4.345 1.00 34.11 C ATOM 313 CG GLN A 40 15.016 20.946 -3.381 1.00 2.21 C ATOM 314 CD GLN A 40 15.280 21.657 -2.068 1.00 52.22 C ATOM 315 OE1 GLN A 40 14.769 22.751 -1.828 1.00 54.40 O ATOM 316 NE2 GLN A 40 16.081 21.038 -1.210 1.00 22.44 N ATOM 0 H GLN A 40 12.669 19.855 -4.170 1.00 25.52 H new ATOM 0 HA GLN A 40 13.151 21.681 -6.223 1.00 44.53 H new ATOM 0 HB2 GLN A 40 14.787 22.637 -4.672 1.00 34.11 H new ATOM 0 HB3 GLN A 40 13.326 22.184 -3.817 1.00 34.11 H new ATOM 0 HG2 GLN A 40 14.496 20.009 -3.184 1.00 2.21 H new ATOM 0 HG3 GLN A 40 15.967 20.690 -3.849 1.00 2.21 H new ATOM 0 HE21 GLN A 40 16.483 20.132 -1.450 1.00 22.44 H new ATOM 0 HE22 GLN A 40 16.295 21.468 -0.310 1.00 22.44 H new ATOM 325 N TYR A 41 15.252 19.215 -6.115 1.00 34.32 N ATOM 326 CA TYR A 41 16.380 18.586 -6.791 1.00 42.52 C ATOM 327 C TYR A 41 16.036 18.267 -8.243 1.00 3.31 C ATOM 328 O TYR A 41 16.902 17.878 -9.026 1.00 72.03 O ATOM 329 CB TYR A 41 16.793 17.308 -6.060 1.00 75.21 C ATOM 330 CG TYR A 41 18.061 17.455 -5.250 1.00 52.42 C ATOM 331 CD1 TYR A 41 19.217 17.973 -5.822 1.00 31.51 C ATOM 332 CD2 TYR A 41 18.104 17.077 -3.914 1.00 55.21 C ATOM 333 CE1 TYR A 41 20.378 18.109 -5.086 1.00 63.32 C ATOM 334 CE2 TYR A 41 19.260 17.211 -3.170 1.00 51.24 C ATOM 335 CZ TYR A 41 20.395 17.727 -3.761 1.00 14.11 C ATOM 336 OH TYR A 41 21.549 17.861 -3.024 1.00 30.22 O ATOM 0 H TYR A 41 14.762 18.607 -5.459 1.00 34.32 H new ATOM 0 HA TYR A 41 17.214 19.288 -6.780 1.00 42.52 H new ATOM 0 HB2 TYR A 41 15.983 17.000 -5.398 1.00 75.21 H new ATOM 0 HB3 TYR A 41 16.929 16.510 -6.790 1.00 75.21 H new ATOM 0 HD1 TYR A 41 19.207 18.274 -6.859 1.00 31.51 H new ATOM 0 HD2 TYR A 41 17.218 16.671 -3.449 1.00 55.21 H new ATOM 0 HE1 TYR A 41 21.268 18.512 -5.546 1.00 63.32 H new ATOM 0 HE2 TYR A 41 19.275 16.914 -2.132 1.00 51.24 H new ATOM 0 HH TYR A 41 21.391 17.547 -2.109 1.00 30.22 H new ATOM 346 N ALA A 42 14.766 18.436 -8.594 1.00 34.01 N ATOM 347 CA ALA A 42 14.306 18.169 -9.951 1.00 62.02 C ATOM 348 C ALA A 42 15.012 19.072 -10.957 1.00 54.22 C ATOM 349 O ALA A 42 15.128 18.733 -12.135 1.00 2.20 O ATOM 350 CB ALA A 42 12.798 18.350 -10.043 1.00 62.01 C ATOM 0 H ALA A 42 14.037 18.757 -7.957 1.00 34.01 H new ATOM 0 HA ALA A 42 14.552 17.135 -10.195 1.00 62.02 H new ATOM 0 HB1 ALA A 42 12.469 18.147 -11.062 1.00 62.01 H new ATOM 0 HB2 ALA A 42 12.306 17.659 -9.359 1.00 62.01 H new ATOM 0 HB3 ALA A 42 12.537 19.374 -9.774 1.00 62.01 H new ATOM 356 N ASP A 43 15.479 20.223 -10.486 1.00 25.42 N ATOM 357 CA ASP A 43 16.174 21.175 -11.345 1.00 20.14 C ATOM 358 C ASP A 43 17.416 20.542 -11.965 1.00 11.03 C ATOM 359 O ASP A 43 17.480 20.332 -13.176 1.00 44.35 O ATOM 360 CB ASP A 43 16.565 22.421 -10.549 1.00 12.13 C ATOM 361 CG ASP A 43 16.106 23.702 -11.217 1.00 43.31 C ATOM 362 OD1 ASP A 43 14.897 24.008 -11.148 1.00 3.32 O ATOM 363 OD2 ASP A 43 16.956 24.399 -11.809 1.00 5.41 O ATOM 0 H ASP A 43 15.389 20.519 -9.514 1.00 25.42 H new ATOM 0 HA ASP A 43 15.496 21.464 -12.148 1.00 20.14 H new ATOM 0 HB2 ASP A 43 16.133 22.361 -9.550 1.00 12.13 H new ATOM 0 HB3 ASP A 43 17.648 22.446 -10.427 1.00 12.13 H new ATOM 368 N THR A 44 18.402 20.240 -11.126 1.00 0.44 N ATOM 369 CA THR A 44 19.643 19.634 -11.591 1.00 32.10 C ATOM 370 C THR A 44 19.369 18.358 -12.380 1.00 4.52 C ATOM 371 O THR A 44 20.100 18.025 -13.313 1.00 51.22 O ATOM 372 CB THR A 44 20.583 19.305 -10.416 1.00 11.52 C ATOM 373 OG1 THR A 44 21.738 18.606 -10.893 1.00 10.50 O ATOM 374 CG2 THR A 44 19.869 18.461 -9.371 1.00 53.40 C ATOM 0 H THR A 44 18.365 20.405 -10.120 1.00 0.44 H new ATOM 0 HA THR A 44 20.127 20.364 -12.240 1.00 32.10 H new ATOM 0 HB THR A 44 20.892 20.243 -9.954 1.00 11.52 H new ATOM 0 HG1 THR A 44 22.402 18.542 -10.175 1.00 10.50 H new ATOM 0 HG21 THR A 44 20.553 18.241 -8.551 1.00 53.40 H new ATOM 0 HG22 THR A 44 19.007 19.008 -8.988 1.00 53.40 H new ATOM 0 HG23 THR A 44 19.534 17.528 -9.824 1.00 53.40 H new ATOM 382 N PHE A 45 18.312 17.648 -12.000 1.00 5.33 N ATOM 383 CA PHE A 45 17.943 16.408 -12.672 1.00 54.31 C ATOM 384 C PHE A 45 17.540 16.674 -14.120 1.00 25.31 C ATOM 385 O PHE A 45 18.070 16.058 -15.045 1.00 73.22 O ATOM 386 CB PHE A 45 16.794 15.724 -11.929 1.00 75.41 C ATOM 387 CG PHE A 45 17.176 14.405 -11.319 1.00 15.53 C ATOM 388 CD1 PHE A 45 18.158 14.337 -10.344 1.00 61.03 C ATOM 389 CD2 PHE A 45 16.552 13.235 -11.720 1.00 22.32 C ATOM 390 CE1 PHE A 45 18.512 13.126 -9.780 1.00 72.31 C ATOM 391 CE2 PHE A 45 16.901 12.021 -11.159 1.00 24.30 C ATOM 392 CZ PHE A 45 17.883 11.966 -10.189 1.00 21.11 C ATOM 0 H PHE A 45 17.696 17.910 -11.230 1.00 5.33 H new ATOM 0 HA PHE A 45 18.812 15.749 -12.670 1.00 54.31 H new ATOM 0 HB2 PHE A 45 16.434 16.388 -11.143 1.00 75.41 H new ATOM 0 HB3 PHE A 45 15.966 15.569 -12.620 1.00 75.41 H new ATOM 0 HD1 PHE A 45 18.653 15.241 -10.021 1.00 61.03 H new ATOM 0 HD2 PHE A 45 15.785 13.272 -12.479 1.00 22.32 H new ATOM 0 HE1 PHE A 45 19.279 13.087 -9.021 1.00 72.31 H new ATOM 0 HE2 PHE A 45 16.406 11.116 -11.479 1.00 24.30 H new ATOM 0 HZ PHE A 45 18.159 11.018 -9.751 1.00 21.11 H new ATOM 402 N ARG A 46 16.600 17.594 -14.307 1.00 45.34 N ATOM 403 CA ARG A 46 16.125 17.941 -15.642 1.00 24.45 C ATOM 404 C ARG A 46 17.280 18.401 -16.527 1.00 74.22 C ATOM 405 O ARG A 46 17.390 17.990 -17.682 1.00 45.25 O ATOM 406 CB ARG A 46 15.063 19.038 -15.559 1.00 11.01 C ATOM 407 CG ARG A 46 13.839 18.641 -14.750 1.00 52.00 C ATOM 408 CD ARG A 46 13.234 19.837 -14.032 1.00 12.12 C ATOM 409 NE ARG A 46 11.987 20.275 -14.653 1.00 34.11 N ATOM 410 CZ ARG A 46 11.117 21.087 -14.062 1.00 71.11 C ATOM 411 NH1 ARG A 46 11.358 21.547 -12.842 1.00 53.33 N ATOM 412 NH2 ARG A 46 10.004 21.440 -14.692 1.00 52.30 N ATOM 0 H ARG A 46 16.152 18.113 -13.552 1.00 45.34 H new ATOM 0 HA ARG A 46 15.682 17.050 -16.086 1.00 24.45 H new ATOM 0 HB2 ARG A 46 15.507 19.929 -15.116 1.00 11.01 H new ATOM 0 HB3 ARG A 46 14.750 19.306 -16.568 1.00 11.01 H new ATOM 0 HG2 ARG A 46 13.094 18.196 -15.410 1.00 52.00 H new ATOM 0 HG3 ARG A 46 14.115 17.879 -14.021 1.00 52.00 H new ATOM 0 HD2 ARG A 46 13.048 19.578 -12.990 1.00 12.12 H new ATOM 0 HD3 ARG A 46 13.948 20.660 -14.034 1.00 12.12 H new ATOM 0 HE ARG A 46 11.772 19.939 -15.592 1.00 34.11 H new ATOM 0 HH11 ARG A 46 12.213 21.278 -12.355 1.00 53.33 H new ATOM 0 HH12 ARG A 46 10.689 22.170 -12.390 1.00 53.33 H new ATOM 0 HH21 ARG A 46 9.816 21.088 -15.631 1.00 52.30 H new ATOM 0 HH22 ARG A 46 9.337 22.063 -14.238 1.00 52.30 H new ATOM 426 N ARG A 47 18.136 19.256 -15.978 1.00 31.35 N ATOM 427 CA ARG A 47 19.280 19.773 -16.718 1.00 4.01 C ATOM 428 C ARG A 47 20.250 18.650 -17.074 1.00 4.23 C ATOM 429 O ARG A 47 21.117 18.813 -17.933 1.00 51.24 O ATOM 430 CB ARG A 47 20.002 20.845 -15.899 1.00 64.30 C ATOM 431 CG ARG A 47 20.746 21.862 -16.749 1.00 11.44 C ATOM 432 CD ARG A 47 19.802 22.910 -17.316 1.00 54.53 C ATOM 433 NE ARG A 47 19.928 24.192 -16.627 1.00 70.20 N ATOM 434 CZ ARG A 47 20.973 25.001 -16.765 1.00 33.51 C ATOM 435 NH1 ARG A 47 21.976 24.663 -17.563 1.00 22.52 N ATOM 436 NH2 ARG A 47 21.015 26.150 -16.104 1.00 51.41 N ATOM 0 H ARG A 47 18.059 19.605 -15.023 1.00 31.35 H new ATOM 0 HA ARG A 47 18.912 20.218 -17.642 1.00 4.01 H new ATOM 0 HB2 ARG A 47 19.274 21.367 -15.277 1.00 64.30 H new ATOM 0 HB3 ARG A 47 20.709 20.361 -15.225 1.00 64.30 H new ATOM 0 HG2 ARG A 47 21.513 22.349 -16.147 1.00 11.44 H new ATOM 0 HG3 ARG A 47 21.257 21.351 -17.565 1.00 11.44 H new ATOM 0 HD2 ARG A 47 20.009 23.047 -18.377 1.00 54.53 H new ATOM 0 HD3 ARG A 47 18.775 22.554 -17.235 1.00 54.53 H new ATOM 0 HE ARG A 47 19.173 24.482 -16.006 1.00 70.20 H new ATOM 0 HH11 ARG A 47 21.947 23.780 -18.073 1.00 22.52 H new ATOM 0 HH12 ARG A 47 22.777 25.286 -17.667 1.00 22.52 H new ATOM 0 HH21 ARG A 47 20.245 26.413 -15.489 1.00 51.41 H new ATOM 0 HH22 ARG A 47 21.818 26.771 -16.210 1.00 51.41 H new ATOM 450 N HIS A 48 20.099 17.511 -16.406 1.00 71.53 N ATOM 451 CA HIS A 48 20.961 16.360 -16.652 1.00 43.21 C ATOM 452 C HIS A 48 20.430 15.520 -17.809 1.00 75.12 C ATOM 453 O HIS A 48 21.074 14.567 -18.245 1.00 45.44 O ATOM 454 CB HIS A 48 21.073 15.501 -15.392 1.00 42.51 C ATOM 455 CG HIS A 48 22.482 15.134 -15.040 1.00 40.54 C ATOM 456 ND1 HIS A 48 22.887 13.836 -14.811 1.00 52.44 N ATOM 457 CD2 HIS A 48 23.584 15.904 -14.881 1.00 12.33 C ATOM 458 CE1 HIS A 48 24.176 13.824 -14.524 1.00 62.33 C ATOM 459 NE2 HIS A 48 24.623 15.066 -14.560 1.00 42.11 N ATOM 0 H HIS A 48 19.388 17.360 -15.690 1.00 71.53 H new ATOM 0 HA HIS A 48 21.951 16.730 -16.920 1.00 43.21 H new ATOM 0 HB2 HIS A 48 20.626 16.038 -14.555 1.00 42.51 H new ATOM 0 HB3 HIS A 48 20.493 14.589 -15.531 1.00 42.51 H new ATOM 0 HD2 HIS A 48 23.636 16.978 -14.987 1.00 12.33 H new ATOM 0 HE1 HIS A 48 24.765 12.947 -14.298 1.00 62.33 H new ATOM 0 HE2 HIS A 48 25.584 15.356 -14.379 1.00 42.11 H new ATOM 467 N GLY A 49 19.248 15.879 -18.301 1.00 52.45 N ATOM 468 CA GLY A 49 18.649 15.148 -19.402 1.00 61.45 C ATOM 469 C GLY A 49 17.593 14.164 -18.939 1.00 11.22 C ATOM 470 O GLY A 49 17.197 13.268 -19.686 1.00 2.41 O ATOM 0 H GLY A 49 18.695 16.663 -17.956 1.00 52.45 H new ATOM 0 HA2 GLY A 49 18.201 15.854 -20.102 1.00 61.45 H new ATOM 0 HA3 GLY A 49 19.428 14.612 -19.944 1.00 61.45 H new ATOM 474 N LEU A 50 17.136 14.329 -17.702 1.00 53.05 N ATOM 475 CA LEU A 50 16.119 13.447 -17.139 1.00 4.23 C ATOM 476 C LEU A 50 15.099 14.240 -16.329 1.00 11.43 C ATOM 477 O LEU A 50 15.300 14.501 -15.143 1.00 22.00 O ATOM 478 CB LEU A 50 16.773 12.383 -16.255 1.00 74.14 C ATOM 479 CG LEU A 50 18.095 12.777 -15.596 1.00 72.00 C ATOM 480 CD1 LEU A 50 18.217 12.139 -14.221 1.00 34.10 C ATOM 481 CD2 LEU A 50 19.270 12.378 -16.477 1.00 52.20 C ATOM 0 H LEU A 50 17.453 15.065 -17.070 1.00 53.05 H new ATOM 0 HA LEU A 50 15.600 12.958 -17.963 1.00 4.23 H new ATOM 0 HB2 LEU A 50 16.068 12.107 -15.471 1.00 74.14 H new ATOM 0 HB3 LEU A 50 16.943 11.492 -16.859 1.00 74.14 H new ATOM 0 HG LEU A 50 18.109 13.860 -15.474 1.00 72.00 H new ATOM 0 HD11 LEU A 50 19.164 12.431 -13.767 1.00 34.10 H new ATOM 0 HD12 LEU A 50 17.394 12.474 -13.590 1.00 34.10 H new ATOM 0 HD13 LEU A 50 18.181 11.054 -14.319 1.00 34.10 H new ATOM 0 HD21 LEU A 50 20.203 12.666 -15.992 1.00 52.20 H new ATOM 0 HD22 LEU A 50 19.259 11.299 -16.631 1.00 52.20 H new ATOM 0 HD23 LEU A 50 19.191 12.883 -17.440 1.00 52.20 H new ATOM 493 N ALA A 51 14.002 14.619 -16.977 1.00 3.52 N ATOM 494 CA ALA A 51 12.948 15.379 -16.316 1.00 23.12 C ATOM 495 C ALA A 51 11.799 14.470 -15.893 1.00 63.21 C ATOM 496 O ALA A 51 10.725 14.942 -15.520 1.00 33.20 O ATOM 497 CB ALA A 51 12.441 16.484 -17.230 1.00 72.24 C ATOM 0 H ALA A 51 13.820 14.412 -17.959 1.00 3.52 H new ATOM 0 HA ALA A 51 13.369 15.831 -15.418 1.00 23.12 H new ATOM 0 HB1 ALA A 51 11.654 17.043 -16.723 1.00 72.24 H new ATOM 0 HB2 ALA A 51 13.262 17.157 -17.478 1.00 72.24 H new ATOM 0 HB3 ALA A 51 12.043 16.045 -18.145 1.00 72.24 H new ATOM 503 N THR A 52 12.032 13.162 -15.955 1.00 13.34 N ATOM 504 CA THR A 52 11.016 12.187 -15.580 1.00 74.11 C ATOM 505 C THR A 52 11.642 10.970 -14.910 1.00 63.40 C ATOM 506 O THR A 52 12.791 10.622 -15.182 1.00 41.41 O ATOM 507 CB THR A 52 10.203 11.724 -16.804 1.00 64.43 C ATOM 508 OG1 THR A 52 11.070 11.104 -17.761 1.00 41.43 O ATOM 509 CG2 THR A 52 9.482 12.897 -17.450 1.00 72.44 C ATOM 0 H THR A 52 12.915 12.754 -16.261 1.00 13.34 H new ATOM 0 HA THR A 52 10.348 12.682 -14.875 1.00 74.11 H new ATOM 0 HB THR A 52 9.459 11.002 -16.467 1.00 64.43 H new ATOM 0 HG1 THR A 52 10.546 10.811 -18.535 1.00 41.43 H new ATOM 0 HG21 THR A 52 8.915 12.545 -18.312 1.00 72.44 H new ATOM 0 HG22 THR A 52 8.802 13.349 -16.728 1.00 72.44 H new ATOM 0 HG23 THR A 52 10.212 13.639 -17.774 1.00 72.44 H new ATOM 517 N ALA A 53 10.880 10.325 -14.033 1.00 71.42 N ATOM 518 CA ALA A 53 11.360 9.144 -13.326 1.00 63.23 C ATOM 519 C ALA A 53 11.713 8.026 -14.301 1.00 75.44 C ATOM 520 O ALA A 53 12.488 7.127 -13.977 1.00 53.10 O ATOM 521 CB ALA A 53 10.317 8.666 -12.327 1.00 1.21 C ATOM 0 H ALA A 53 9.927 10.601 -13.795 1.00 71.42 H new ATOM 0 HA ALA A 53 12.266 9.418 -12.785 1.00 63.23 H new ATOM 0 HB1 ALA A 53 10.689 7.784 -11.807 1.00 1.21 H new ATOM 0 HB2 ALA A 53 10.117 9.456 -11.604 1.00 1.21 H new ATOM 0 HB3 ALA A 53 9.396 8.415 -12.854 1.00 1.21 H new ATOM 527 N GLY A 54 11.137 8.087 -15.498 1.00 73.04 N ATOM 528 CA GLY A 54 11.402 7.073 -16.502 1.00 32.10 C ATOM 529 C GLY A 54 12.688 7.331 -17.262 1.00 13.41 C ATOM 530 O GLY A 54 13.259 6.418 -17.856 1.00 44.35 O ATOM 0 H GLY A 54 10.492 8.821 -15.790 1.00 73.04 H new ATOM 0 HA2 GLY A 54 11.457 6.096 -16.021 1.00 32.10 H new ATOM 0 HA3 GLY A 54 10.570 7.036 -17.205 1.00 32.10 H new ATOM 534 N ALA A 55 13.143 8.580 -17.244 1.00 31.10 N ATOM 535 CA ALA A 55 14.369 8.956 -17.936 1.00 63.22 C ATOM 536 C ALA A 55 15.559 8.962 -16.982 1.00 33.21 C ATOM 537 O ALA A 55 16.693 9.205 -17.391 1.00 5.10 O ATOM 538 CB ALA A 55 14.209 10.320 -18.591 1.00 72.32 C ATOM 0 H ALA A 55 12.681 9.348 -16.758 1.00 31.10 H new ATOM 0 HA ALA A 55 14.561 8.213 -18.710 1.00 63.22 H new ATOM 0 HB1 ALA A 55 15.133 10.588 -19.104 1.00 72.32 H new ATOM 0 HB2 ALA A 55 13.391 10.284 -19.311 1.00 72.32 H new ATOM 0 HB3 ALA A 55 13.988 11.066 -17.828 1.00 72.32 H new ATOM 544 N ALA A 56 15.291 8.693 -15.708 1.00 53.32 N ATOM 545 CA ALA A 56 16.339 8.667 -14.696 1.00 64.31 C ATOM 546 C ALA A 56 16.537 7.258 -14.148 1.00 24.42 C ATOM 547 O ALA A 56 17.560 6.959 -13.531 1.00 45.43 O ATOM 548 CB ALA A 56 16.009 9.633 -13.568 1.00 32.50 C ATOM 0 H ALA A 56 14.357 8.490 -15.353 1.00 53.32 H new ATOM 0 HA ALA A 56 17.271 8.981 -15.166 1.00 64.31 H new ATOM 0 HB1 ALA A 56 16.801 9.603 -12.820 1.00 32.50 H new ATOM 0 HB2 ALA A 56 15.926 10.644 -13.967 1.00 32.50 H new ATOM 0 HB3 ALA A 56 15.064 9.346 -13.108 1.00 32.50 H new ATOM 554 N ARG A 57 15.552 6.395 -14.375 1.00 42.25 N ATOM 555 CA ARG A 57 15.618 5.018 -13.902 1.00 70.22 C ATOM 556 C ARG A 57 16.939 4.367 -14.304 1.00 14.42 C ATOM 557 O ARG A 57 17.132 3.993 -15.460 1.00 34.45 O ATOM 558 CB ARG A 57 14.447 4.207 -14.462 1.00 2.45 C ATOM 559 CG ARG A 57 14.287 4.329 -15.968 1.00 53.40 C ATOM 560 CD ARG A 57 14.448 2.983 -16.656 1.00 75.13 C ATOM 561 NE ARG A 57 13.972 3.014 -18.037 1.00 24.31 N ATOM 562 CZ ARG A 57 14.183 2.034 -18.908 1.00 73.45 C ATOM 563 NH1 ARG A 57 14.856 0.951 -18.544 1.00 51.11 N ATOM 564 NH2 ARG A 57 13.719 2.135 -20.147 1.00 73.05 N ATOM 0 H ARG A 57 14.699 6.626 -14.884 1.00 42.25 H new ATOM 0 HA ARG A 57 15.555 5.031 -12.814 1.00 70.22 H new ATOM 0 HB2 ARG A 57 14.587 3.157 -14.204 1.00 2.45 H new ATOM 0 HB3 ARG A 57 13.526 4.534 -13.980 1.00 2.45 H new ATOM 0 HG2 ARG A 57 13.305 4.741 -16.198 1.00 53.40 H new ATOM 0 HG3 ARG A 57 15.026 5.029 -16.358 1.00 53.40 H new ATOM 0 HD2 ARG A 57 15.498 2.691 -16.641 1.00 75.13 H new ATOM 0 HD3 ARG A 57 13.898 2.224 -16.100 1.00 75.13 H new ATOM 0 HE ARG A 57 13.449 3.833 -18.349 1.00 24.31 H new ATOM 0 HH11 ARG A 57 15.214 0.869 -17.592 1.00 51.11 H new ATOM 0 HH12 ARG A 57 15.016 0.200 -19.216 1.00 51.11 H new ATOM 0 HH21 ARG A 57 13.200 2.966 -20.431 1.00 73.05 H new ATOM 0 HH22 ARG A 57 13.881 1.382 -20.815 1.00 73.05 H new ATOM 578 N GLY A 58 17.846 4.237 -13.340 1.00 53.32 N ATOM 579 CA GLY A 58 19.136 3.633 -13.613 1.00 65.12 C ATOM 580 C GLY A 58 20.248 4.239 -12.780 1.00 22.54 C ATOM 581 O GLY A 58 21.213 3.558 -12.429 1.00 32.44 O ATOM 0 H GLY A 58 17.710 4.539 -12.375 1.00 53.32 H new ATOM 0 HA2 GLY A 58 19.081 2.562 -13.416 1.00 65.12 H new ATOM 0 HA3 GLY A 58 19.373 3.751 -14.670 1.00 65.12 H new ATOM 585 N LEU A 59 20.116 5.522 -12.463 1.00 32.24 N ATOM 586 CA LEU A 59 21.118 6.220 -11.666 1.00 4.42 C ATOM 587 C LEU A 59 21.428 5.452 -10.385 1.00 12.52 C ATOM 588 O LEU A 59 20.547 4.830 -9.794 1.00 35.11 O ATOM 589 CB LEU A 59 20.635 7.631 -11.324 1.00 73.12 C ATOM 590 CG LEU A 59 21.119 8.749 -12.249 1.00 34.44 C ATOM 591 CD1 LEU A 59 19.985 9.234 -13.138 1.00 14.41 C ATOM 592 CD2 LEU A 59 21.693 9.901 -11.437 1.00 63.51 C ATOM 0 H LEU A 59 19.325 6.100 -12.746 1.00 32.24 H new ATOM 0 HA LEU A 59 22.032 6.289 -12.256 1.00 4.42 H new ATOM 0 HB2 LEU A 59 19.545 7.631 -11.327 1.00 73.12 H new ATOM 0 HB3 LEU A 59 20.951 7.865 -10.308 1.00 73.12 H new ATOM 0 HG LEU A 59 21.908 8.351 -12.887 1.00 34.44 H new ATOM 0 HD11 LEU A 59 20.348 10.029 -13.789 1.00 14.41 H new ATOM 0 HD12 LEU A 59 19.619 8.406 -13.745 1.00 14.41 H new ATOM 0 HD13 LEU A 59 19.174 9.615 -12.518 1.00 14.41 H new ATOM 0 HD21 LEU A 59 22.033 10.688 -12.111 1.00 63.51 H new ATOM 0 HD22 LEU A 59 20.924 10.298 -10.774 1.00 63.51 H new ATOM 0 HD23 LEU A 59 22.534 9.544 -10.843 1.00 63.51 H new ATOM 604 N GLY A 60 22.687 5.503 -9.960 1.00 13.24 N ATOM 605 CA GLY A 60 23.090 4.810 -8.750 1.00 53.01 C ATOM 606 C GLY A 60 23.580 5.759 -7.674 1.00 65.44 C ATOM 607 O GLY A 60 23.418 6.974 -7.787 1.00 13.13 O ATOM 0 H GLY A 60 23.435 6.012 -10.432 1.00 13.24 H new ATOM 0 HA2 GLY A 60 22.247 4.235 -8.367 1.00 53.01 H new ATOM 0 HA3 GLY A 60 23.880 4.098 -8.989 1.00 53.01 H new ATOM 611 N HIS A 61 24.182 5.203 -6.627 1.00 52.11 N ATOM 612 CA HIS A 61 24.697 6.008 -5.525 1.00 40.44 C ATOM 613 C HIS A 61 25.888 6.848 -5.977 1.00 24.22 C ATOM 614 O HIS A 61 25.898 8.067 -5.812 1.00 12.12 O ATOM 615 CB HIS A 61 25.104 5.111 -4.357 1.00 24.33 C ATOM 616 CG HIS A 61 24.278 5.319 -3.125 1.00 41.10 C ATOM 617 ND1 HIS A 61 24.113 6.552 -2.529 1.00 24.41 N ATOM 618 CD2 HIS A 61 23.566 4.443 -2.378 1.00 3.32 C ATOM 619 CE1 HIS A 61 23.338 6.425 -1.467 1.00 75.43 C ATOM 620 NE2 HIS A 61 22.991 5.155 -1.354 1.00 24.03 N ATOM 0 H HIS A 61 24.325 4.199 -6.519 1.00 52.11 H new ATOM 0 HA HIS A 61 23.904 6.680 -5.197 1.00 40.44 H new ATOM 0 HB2 HIS A 61 25.025 4.069 -4.666 1.00 24.33 H new ATOM 0 HB3 HIS A 61 26.151 5.294 -4.117 1.00 24.33 H new ATOM 0 HD2 HIS A 61 23.468 3.382 -2.554 1.00 3.32 H new ATOM 0 HE1 HIS A 61 23.039 7.223 -0.804 1.00 75.43 H new ATOM 0 HE2 HIS A 61 22.393 4.767 -0.625 1.00 24.03 H new ATOM 628 N GLU A 62 26.891 6.186 -6.546 1.00 70.21 N ATOM 629 CA GLU A 62 28.087 6.872 -7.019 1.00 44.12 C ATOM 630 C GLU A 62 27.741 7.877 -8.114 1.00 0.53 C ATOM 631 O GLU A 62 28.525 8.777 -8.415 1.00 22.42 O ATOM 632 CB GLU A 62 29.108 5.861 -7.545 1.00 61.31 C ATOM 633 CG GLU A 62 30.327 6.503 -8.186 1.00 0.04 C ATOM 634 CD GLU A 62 31.349 5.483 -8.647 1.00 62.45 C ATOM 635 OE1 GLU A 62 32.008 4.868 -7.783 1.00 13.24 O ATOM 636 OE2 GLU A 62 31.490 5.299 -9.875 1.00 22.32 O ATOM 0 H GLU A 62 26.899 5.176 -6.690 1.00 70.21 H new ATOM 0 HA GLU A 62 28.521 7.412 -6.177 1.00 44.12 H new ATOM 0 HB2 GLU A 62 29.434 5.225 -6.722 1.00 61.31 H new ATOM 0 HB3 GLU A 62 28.623 5.214 -8.275 1.00 61.31 H new ATOM 0 HG2 GLU A 62 30.010 7.105 -9.038 1.00 0.04 H new ATOM 0 HG3 GLU A 62 30.793 7.182 -7.472 1.00 0.04 H new ATOM 643 N GLU A 63 26.561 7.717 -8.705 1.00 22.11 N ATOM 644 CA GLU A 63 26.112 8.609 -9.767 1.00 12.53 C ATOM 645 C GLU A 63 25.532 9.896 -9.187 1.00 10.43 C ATOM 646 O GLU A 63 25.741 10.984 -9.726 1.00 63.33 O ATOM 647 CB GLU A 63 25.065 7.914 -10.639 1.00 62.45 C ATOM 648 CG GLU A 63 24.638 8.732 -11.846 1.00 75.12 C ATOM 649 CD GLU A 63 25.768 8.952 -12.832 1.00 43.03 C ATOM 650 OE1 GLU A 63 26.505 7.985 -13.116 1.00 5.00 O ATOM 651 OE2 GLU A 63 25.915 10.092 -13.320 1.00 44.24 O ATOM 0 H GLU A 63 25.899 6.978 -8.466 1.00 22.11 H new ATOM 0 HA GLU A 63 26.975 8.863 -10.382 1.00 12.53 H new ATOM 0 HB2 GLU A 63 25.465 6.959 -10.981 1.00 62.45 H new ATOM 0 HB3 GLU A 63 24.187 7.693 -10.032 1.00 62.45 H new ATOM 0 HG2 GLU A 63 23.815 8.226 -12.350 1.00 75.12 H new ATOM 0 HG3 GLU A 63 24.261 9.698 -11.510 1.00 75.12 H new ATOM 658 N LEU A 64 24.802 9.765 -8.085 1.00 12.13 N ATOM 659 CA LEU A 64 24.190 10.917 -7.430 1.00 64.43 C ATOM 660 C LEU A 64 25.255 11.848 -6.860 1.00 43.15 C ATOM 661 O LEU A 64 25.048 13.057 -6.758 1.00 50.44 O ATOM 662 CB LEU A 64 23.251 10.455 -6.315 1.00 32.20 C ATOM 663 CG LEU A 64 21.770 10.358 -6.682 1.00 54.42 C ATOM 664 CD1 LEU A 64 21.407 8.933 -7.067 1.00 71.44 C ATOM 665 CD2 LEU A 64 20.902 10.838 -5.528 1.00 14.10 C ATOM 0 H LEU A 64 24.619 8.873 -7.626 1.00 12.13 H new ATOM 0 HA LEU A 64 23.616 11.466 -8.176 1.00 64.43 H new ATOM 0 HB2 LEU A 64 23.584 9.476 -5.969 1.00 32.20 H new ATOM 0 HB3 LEU A 64 23.352 11.141 -5.474 1.00 32.20 H new ATOM 0 HG LEU A 64 21.586 11.002 -7.542 1.00 54.42 H new ATOM 0 HD11 LEU A 64 20.349 8.884 -7.325 1.00 71.44 H new ATOM 0 HD12 LEU A 64 22.004 8.625 -7.925 1.00 71.44 H new ATOM 0 HD13 LEU A 64 21.607 8.267 -6.228 1.00 71.44 H new ATOM 0 HD21 LEU A 64 19.851 10.762 -5.807 1.00 14.10 H new ATOM 0 HD22 LEU A 64 21.090 10.220 -4.650 1.00 14.10 H new ATOM 0 HD23 LEU A 64 21.142 11.876 -5.299 1.00 14.10 H new ATOM 677 N LYS A 65 26.397 11.277 -6.492 1.00 43.51 N ATOM 678 CA LYS A 65 27.498 12.056 -5.936 1.00 34.22 C ATOM 679 C LYS A 65 28.036 13.047 -6.962 1.00 44.13 C ATOM 680 O LYS A 65 28.343 14.192 -6.630 1.00 64.35 O ATOM 681 CB LYS A 65 28.621 11.128 -5.469 1.00 22.41 C ATOM 682 CG LYS A 65 28.204 10.177 -4.360 1.00 12.52 C ATOM 683 CD LYS A 65 29.405 9.492 -3.731 1.00 43.10 C ATOM 684 CE LYS A 65 29.063 8.086 -3.262 1.00 51.31 C ATOM 685 NZ LYS A 65 29.830 7.706 -2.044 1.00 30.32 N ATOM 0 H LYS A 65 26.585 10.277 -6.569 1.00 43.51 H new ATOM 0 HA LYS A 65 27.119 12.616 -5.081 1.00 34.22 H new ATOM 0 HB2 LYS A 65 28.978 10.547 -6.319 1.00 22.41 H new ATOM 0 HB3 LYS A 65 29.459 11.732 -5.122 1.00 22.41 H new ATOM 0 HG2 LYS A 65 27.656 10.727 -3.595 1.00 12.52 H new ATOM 0 HG3 LYS A 65 27.524 9.425 -4.761 1.00 12.52 H new ATOM 0 HD2 LYS A 65 30.220 9.447 -4.454 1.00 43.10 H new ATOM 0 HD3 LYS A 65 29.760 10.082 -2.886 1.00 43.10 H new ATOM 0 HE2 LYS A 65 27.995 8.023 -3.053 1.00 51.31 H new ATOM 0 HE3 LYS A 65 29.274 7.375 -4.061 1.00 51.31 H new ATOM 0 HZ1 LYS A 65 29.569 6.741 -1.756 1.00 30.32 H new ATOM 0 HZ2 LYS A 65 30.849 7.742 -2.250 1.00 30.32 H new ATOM 0 HZ3 LYS A 65 29.609 8.369 -1.274 1.00 30.32 H new ATOM 699 N GLN A 66 28.147 12.600 -8.209 1.00 30.30 N ATOM 700 CA GLN A 66 28.648 13.449 -9.283 1.00 60.12 C ATOM 701 C GLN A 66 27.537 14.333 -9.841 1.00 65.34 C ATOM 702 O GLN A 66 27.798 15.278 -10.587 1.00 75.13 O ATOM 703 CB GLN A 66 29.246 12.593 -10.401 1.00 51.35 C ATOM 704 CG GLN A 66 30.666 12.986 -10.774 1.00 63.35 C ATOM 705 CD GLN A 66 30.875 13.065 -12.274 1.00 1.51 C ATOM 706 OE1 GLN A 66 30.279 13.903 -12.952 1.00 33.33 O ATOM 707 NE2 GLN A 66 31.726 12.192 -12.801 1.00 13.43 N ATOM 0 H GLN A 66 27.897 11.655 -8.500 1.00 30.30 H new ATOM 0 HA GLN A 66 29.426 14.092 -8.872 1.00 60.12 H new ATOM 0 HB2 GLN A 66 29.236 11.548 -10.092 1.00 51.35 H new ATOM 0 HB3 GLN A 66 28.612 12.670 -11.285 1.00 51.35 H new ATOM 0 HG2 GLN A 66 30.901 13.952 -10.327 1.00 63.35 H new ATOM 0 HG3 GLN A 66 31.362 12.261 -10.352 1.00 63.35 H new ATOM 0 HE21 GLN A 66 32.198 11.515 -12.202 1.00 13.43 H new ATOM 0 HE22 GLN A 66 31.907 12.199 -13.805 1.00 13.43 H new ATOM 716 N LEU A 67 26.299 14.020 -9.476 1.00 63.42 N ATOM 717 CA LEU A 67 25.148 14.785 -9.941 1.00 12.32 C ATOM 718 C LEU A 67 25.113 16.165 -9.291 1.00 44.03 C ATOM 719 O LEU A 67 24.514 17.098 -9.824 1.00 4.41 O ATOM 720 CB LEU A 67 23.852 14.032 -9.634 1.00 42.21 C ATOM 721 CG LEU A 67 23.040 13.572 -10.845 1.00 65.14 C ATOM 722 CD1 LEU A 67 21.739 12.922 -10.401 1.00 4.15 C ATOM 723 CD2 LEU A 67 22.763 14.742 -11.777 1.00 52.34 C ATOM 0 H LEU A 67 26.067 13.242 -8.859 1.00 63.42 H new ATOM 0 HA LEU A 67 25.240 14.913 -11.020 1.00 12.32 H new ATOM 0 HB2 LEU A 67 24.098 13.157 -9.033 1.00 42.21 H new ATOM 0 HB3 LEU A 67 23.220 14.673 -9.020 1.00 42.21 H new ATOM 0 HG LEU A 67 23.625 12.830 -11.389 1.00 65.14 H new ATOM 0 HD11 LEU A 67 21.175 12.601 -11.277 1.00 4.15 H new ATOM 0 HD12 LEU A 67 21.959 12.057 -9.775 1.00 4.15 H new ATOM 0 HD13 LEU A 67 21.149 13.641 -9.833 1.00 4.15 H new ATOM 0 HD21 LEU A 67 22.184 14.396 -12.633 1.00 52.34 H new ATOM 0 HD22 LEU A 67 22.199 15.507 -11.243 1.00 52.34 H new ATOM 0 HD23 LEU A 67 23.707 15.163 -12.123 1.00 52.34 H new ATOM 735 N GLY A 68 25.763 16.287 -8.137 1.00 74.33 N ATOM 736 CA GLY A 68 25.796 17.556 -7.435 1.00 54.31 C ATOM 737 C GLY A 68 25.249 17.453 -6.025 1.00 1.40 C ATOM 738 O GLY A 68 24.938 18.466 -5.398 1.00 12.15 O ATOM 0 H GLY A 68 26.267 15.529 -7.676 1.00 74.33 H new ATOM 0 HA2 GLY A 68 26.823 17.920 -7.397 1.00 54.31 H new ATOM 0 HA3 GLY A 68 25.217 18.292 -7.993 1.00 54.31 H new ATOM 742 N ILE A 69 25.131 16.228 -5.526 1.00 75.42 N ATOM 743 CA ILE A 69 24.617 15.997 -4.182 1.00 21.14 C ATOM 744 C ILE A 69 25.741 15.626 -3.220 1.00 70.32 C ATOM 745 O ILE A 69 26.671 14.907 -3.585 1.00 24.25 O ATOM 746 CB ILE A 69 23.556 14.881 -4.168 1.00 54.01 C ATOM 747 CG1 ILE A 69 22.492 15.146 -5.235 1.00 51.15 C ATOM 748 CG2 ILE A 69 22.917 14.774 -2.791 1.00 62.03 C ATOM 749 CD1 ILE A 69 21.483 14.027 -5.374 1.00 43.33 C ATOM 0 H ILE A 69 25.384 15.380 -6.032 1.00 75.42 H new ATOM 0 HA ILE A 69 24.156 16.929 -3.857 1.00 21.14 H new ATOM 0 HB ILE A 69 24.044 13.933 -4.395 1.00 54.01 H new ATOM 0 HG12 ILE A 69 21.967 16.070 -4.991 1.00 51.15 H new ATOM 0 HG13 ILE A 69 22.983 15.303 -6.195 1.00 51.15 H new ATOM 0 HG21 ILE A 69 22.169 13.981 -2.797 1.00 62.03 H new ATOM 0 HG22 ILE A 69 23.684 14.544 -2.051 1.00 62.03 H new ATOM 0 HG23 ILE A 69 22.440 15.720 -2.537 1.00 62.03 H new ATOM 0 HD11 ILE A 69 20.760 14.283 -6.148 1.00 43.33 H new ATOM 0 HD12 ILE A 69 21.997 13.106 -5.648 1.00 43.33 H new ATOM 0 HD13 ILE A 69 20.965 13.885 -4.426 1.00 43.33 H new ATOM 761 N SER A 70 25.647 16.120 -1.990 1.00 30.43 N ATOM 762 CA SER A 70 26.657 15.842 -0.975 1.00 71.43 C ATOM 763 C SER A 70 26.005 15.496 0.360 1.00 11.52 C ATOM 764 O SER A 70 26.605 15.672 1.420 1.00 21.31 O ATOM 765 CB SER A 70 27.585 17.046 -0.806 1.00 64.33 C ATOM 766 OG SER A 70 28.412 17.216 -1.945 1.00 13.21 O ATOM 0 H SER A 70 24.882 16.715 -1.672 1.00 30.43 H new ATOM 0 HA SER A 70 27.243 14.984 -1.306 1.00 71.43 H new ATOM 0 HB2 SER A 70 26.992 17.946 -0.645 1.00 64.33 H new ATOM 0 HB3 SER A 70 28.205 16.910 0.080 1.00 64.33 H new ATOM 0 HG SER A 70 28.995 17.993 -1.813 1.00 13.21 H new ATOM 772 N ALA A 71 24.772 15.005 0.300 1.00 74.12 N ATOM 773 CA ALA A 71 24.038 14.633 1.503 1.00 73.00 C ATOM 774 C ALA A 71 23.647 13.159 1.474 1.00 4.24 C ATOM 775 O ALA A 71 22.773 12.752 0.708 1.00 24.23 O ATOM 776 CB ALA A 71 22.801 15.506 1.658 1.00 71.43 C ATOM 0 H ALA A 71 24.260 14.855 -0.569 1.00 74.12 H new ATOM 0 HA ALA A 71 24.691 14.792 2.361 1.00 73.00 H new ATOM 0 HB1 ALA A 71 22.263 15.217 2.561 1.00 71.43 H new ATOM 0 HB2 ALA A 71 23.101 16.551 1.733 1.00 71.43 H new ATOM 0 HB3 ALA A 71 22.153 15.376 0.791 1.00 71.43 H new ATOM 782 N THR A 72 24.301 12.362 2.314 1.00 41.11 N ATOM 783 CA THR A 72 24.024 10.933 2.383 1.00 32.04 C ATOM 784 C THR A 72 22.564 10.673 2.738 1.00 23.23 C ATOM 785 O THR A 72 21.900 9.850 2.110 1.00 31.43 O ATOM 786 CB THR A 72 24.925 10.236 3.420 1.00 34.33 C ATOM 787 OG1 THR A 72 25.532 11.210 4.276 1.00 43.25 O ATOM 788 CG2 THR A 72 26.004 9.413 2.733 1.00 1.11 C ATOM 0 H THR A 72 25.026 12.683 2.956 1.00 41.11 H new ATOM 0 HA THR A 72 24.234 10.522 1.396 1.00 32.04 H new ATOM 0 HB THR A 72 24.305 9.567 4.016 1.00 34.33 H new ATOM 0 HG1 THR A 72 26.321 11.588 3.834 1.00 43.25 H new ATOM 0 HG21 THR A 72 26.628 8.930 3.485 1.00 1.11 H new ATOM 0 HG22 THR A 72 25.538 8.653 2.106 1.00 1.11 H new ATOM 0 HG23 THR A 72 26.621 10.065 2.115 1.00 1.11 H new ATOM 796 N GLY A 73 22.070 11.381 3.750 1.00 64.04 N ATOM 797 CA GLY A 73 20.692 11.212 4.170 1.00 53.01 C ATOM 798 C GLY A 73 19.708 11.461 3.044 1.00 13.42 C ATOM 799 O GLY A 73 18.666 10.809 2.964 1.00 24.11 O ATOM 0 H GLY A 73 22.600 12.068 4.286 1.00 64.04 H new ATOM 0 HA2 GLY A 73 20.553 10.201 4.552 1.00 53.01 H new ATOM 0 HA3 GLY A 73 20.479 11.896 4.992 1.00 53.01 H new ATOM 803 N HIS A 74 20.036 12.410 2.172 1.00 20.34 N ATOM 804 CA HIS A 74 19.172 12.745 1.046 1.00 62.32 C ATOM 805 C HIS A 74 19.328 11.727 -0.080 1.00 30.42 C ATOM 806 O HIS A 74 18.342 11.277 -0.663 1.00 71.45 O ATOM 807 CB HIS A 74 19.494 14.147 0.529 1.00 51.22 C ATOM 808 CG HIS A 74 19.356 15.215 1.569 1.00 0.45 C ATOM 809 ND1 HIS A 74 19.872 16.485 1.418 1.00 63.02 N ATOM 810 CD2 HIS A 74 18.754 15.198 2.782 1.00 41.03 C ATOM 811 CE1 HIS A 74 19.596 17.202 2.492 1.00 34.24 C ATOM 812 NE2 HIS A 74 18.917 16.444 3.335 1.00 1.12 N ATOM 0 H HIS A 74 20.893 12.960 2.224 1.00 20.34 H new ATOM 0 HA HIS A 74 18.139 12.722 1.393 1.00 62.32 H new ATOM 0 HB2 HIS A 74 20.513 14.158 0.142 1.00 51.22 H new ATOM 0 HB3 HIS A 74 18.833 14.378 -0.307 1.00 51.22 H new ATOM 0 HD2 HIS A 74 18.241 14.360 3.231 1.00 41.03 H new ATOM 0 HE1 HIS A 74 19.877 18.232 2.654 1.00 34.24 H new ATOM 0 HE2 HIS A 74 18.570 16.737 4.248 1.00 1.12 H new ATOM 820 N ARG A 75 20.572 11.369 -0.379 1.00 63.44 N ATOM 821 CA ARG A 75 20.857 10.405 -1.436 1.00 53.53 C ATOM 822 C ARG A 75 20.137 9.085 -1.177 1.00 4.15 C ATOM 823 O ARG A 75 19.445 8.560 -2.049 1.00 40.40 O ATOM 824 CB ARG A 75 22.364 10.165 -1.544 1.00 74.13 C ATOM 825 CG ARG A 75 22.913 10.364 -2.947 1.00 61.44 C ATOM 826 CD ARG A 75 24.364 9.920 -3.045 1.00 62.35 C ATOM 827 NE ARG A 75 25.286 11.052 -3.021 1.00 11.21 N ATOM 828 CZ ARG A 75 25.744 11.603 -1.902 1.00 71.02 C ATOM 829 NH1 ARG A 75 25.368 11.127 -0.723 1.00 51.31 N ATOM 830 NH2 ARG A 75 26.580 12.631 -1.962 1.00 2.44 N ATOM 0 H ARG A 75 21.399 11.732 0.095 1.00 63.44 H new ATOM 0 HA ARG A 75 20.494 10.818 -2.377 1.00 53.53 H new ATOM 0 HB2 ARG A 75 22.881 10.840 -0.862 1.00 74.13 H new ATOM 0 HB3 ARG A 75 22.586 9.149 -1.217 1.00 74.13 H new ATOM 0 HG2 ARG A 75 22.310 9.800 -3.658 1.00 61.44 H new ATOM 0 HG3 ARG A 75 22.833 11.415 -3.224 1.00 61.44 H new ATOM 0 HD2 ARG A 75 24.594 9.248 -2.218 1.00 62.35 H new ATOM 0 HD3 ARG A 75 24.509 9.354 -3.965 1.00 62.35 H new ATOM 0 HE ARG A 75 25.595 11.441 -3.912 1.00 11.21 H new ATOM 0 HH11 ARG A 75 24.726 10.336 -0.674 1.00 51.31 H new ATOM 0 HH12 ARG A 75 25.721 11.552 0.135 1.00 51.31 H new ATOM 0 HH21 ARG A 75 26.872 12.999 -2.867 1.00 2.44 H new ATOM 0 HH22 ARG A 75 26.931 13.054 -1.103 1.00 2.44 H new ATOM 844 N LYS A 76 20.306 8.552 0.029 1.00 44.41 N ATOM 845 CA LYS A 76 19.674 7.294 0.405 1.00 34.14 C ATOM 846 C LYS A 76 18.156 7.440 0.450 1.00 10.13 C ATOM 847 O LYS A 76 17.427 6.448 0.437 1.00 52.23 O ATOM 848 CB LYS A 76 20.192 6.826 1.767 1.00 21.11 C ATOM 849 CG LYS A 76 21.703 6.682 1.826 1.00 10.41 C ATOM 850 CD LYS A 76 22.198 6.581 3.259 1.00 0.21 C ATOM 851 CE LYS A 76 21.616 5.366 3.965 1.00 0.33 C ATOM 852 NZ LYS A 76 22.678 4.427 4.419 1.00 25.32 N ATOM 0 H LYS A 76 20.876 8.973 0.763 1.00 44.41 H new ATOM 0 HA LYS A 76 19.928 6.549 -0.349 1.00 34.14 H new ATOM 0 HB2 LYS A 76 19.873 7.535 2.531 1.00 21.11 H new ATOM 0 HB3 LYS A 76 19.734 5.867 2.011 1.00 21.11 H new ATOM 0 HG2 LYS A 76 22.007 5.794 1.272 1.00 10.41 H new ATOM 0 HG3 LYS A 76 22.170 7.537 1.338 1.00 10.41 H new ATOM 0 HD2 LYS A 76 23.286 6.520 3.266 1.00 0.21 H new ATOM 0 HD3 LYS A 76 21.926 7.485 3.804 1.00 0.21 H new ATOM 0 HE2 LYS A 76 21.028 5.692 4.823 1.00 0.33 H new ATOM 0 HE3 LYS A 76 20.935 4.846 3.291 1.00 0.33 H new ATOM 0 HZ1 LYS A 76 22.241 3.612 4.895 1.00 25.32 H new ATOM 0 HZ2 LYS A 76 23.223 4.096 3.597 1.00 25.32 H new ATOM 0 HZ3 LYS A 76 23.313 4.916 5.082 1.00 25.32 H new ATOM 866 N ARG A 77 17.687 8.683 0.502 1.00 30.55 N ATOM 867 CA ARG A 77 16.256 8.958 0.549 1.00 60.31 C ATOM 868 C ARG A 77 15.633 8.832 -0.838 1.00 72.42 C ATOM 869 O ARG A 77 14.435 8.577 -0.970 1.00 43.35 O ATOM 870 CB ARG A 77 16.002 10.359 1.108 1.00 24.33 C ATOM 871 CG ARG A 77 14.551 10.612 1.481 1.00 53.35 C ATOM 872 CD ARG A 77 14.428 11.700 2.536 1.00 41.20 C ATOM 873 NE ARG A 77 14.613 11.176 3.886 1.00 22.15 N ATOM 874 CZ ARG A 77 14.291 11.848 4.986 1.00 31.32 C ATOM 875 NH1 ARG A 77 13.770 13.063 4.896 1.00 52.45 N ATOM 876 NH2 ARG A 77 14.489 11.303 6.180 1.00 44.12 N ATOM 0 H ARG A 77 18.277 9.515 0.513 1.00 30.55 H new ATOM 0 HA ARG A 77 15.792 8.223 1.206 1.00 60.31 H new ATOM 0 HB2 ARG A 77 16.626 10.508 1.989 1.00 24.33 H new ATOM 0 HB3 ARG A 77 16.312 11.098 0.369 1.00 24.33 H new ATOM 0 HG2 ARG A 77 13.991 10.901 0.592 1.00 53.35 H new ATOM 0 HG3 ARG A 77 14.104 9.690 1.854 1.00 53.35 H new ATOM 0 HD2 ARG A 77 15.168 12.477 2.344 1.00 41.20 H new ATOM 0 HD3 ARG A 77 13.447 12.169 2.460 1.00 41.20 H new ATOM 0 HE ARG A 77 15.011 10.243 3.990 1.00 22.15 H new ATOM 0 HH11 ARG A 77 13.615 13.485 3.980 1.00 52.45 H new ATOM 0 HH12 ARG A 77 13.524 13.576 5.742 1.00 52.45 H new ATOM 0 HH21 ARG A 77 14.889 10.367 6.254 1.00 44.12 H new ATOM 0 HH22 ARG A 77 14.241 11.820 7.024 1.00 44.12 H new ATOM 890 N ILE A 78 16.453 9.012 -1.868 1.00 72.21 N ATOM 891 CA ILE A 78 15.982 8.918 -3.244 1.00 60.43 C ATOM 892 C ILE A 78 16.117 7.495 -3.775 1.00 62.44 C ATOM 893 O ILE A 78 15.142 6.894 -4.228 1.00 72.30 O ATOM 894 CB ILE A 78 16.755 9.875 -4.171 1.00 22.25 C ATOM 895 CG1 ILE A 78 16.544 11.325 -3.732 1.00 2.33 C ATOM 896 CG2 ILE A 78 16.317 9.684 -5.615 1.00 32.42 C ATOM 897 CD1 ILE A 78 17.831 12.051 -3.405 1.00 34.12 C ATOM 0 H ILE A 78 17.446 9.224 -1.776 1.00 72.21 H new ATOM 0 HA ILE A 78 14.930 9.203 -3.237 1.00 60.43 H new ATOM 0 HB ILE A 78 17.818 9.645 -4.102 1.00 22.25 H new ATOM 0 HG12 ILE A 78 16.024 11.864 -4.524 1.00 2.33 H new ATOM 0 HG13 ILE A 78 15.895 11.340 -2.856 1.00 2.33 H new ATOM 0 HG21 ILE A 78 16.873 10.367 -6.257 1.00 32.42 H new ATOM 0 HG22 ILE A 78 16.514 8.657 -5.922 1.00 32.42 H new ATOM 0 HG23 ILE A 78 15.250 9.891 -5.702 1.00 32.42 H new ATOM 0 HD11 ILE A 78 17.605 13.073 -3.101 1.00 34.12 H new ATOM 0 HD12 ILE A 78 18.343 11.536 -2.592 1.00 34.12 H new ATOM 0 HD13 ILE A 78 18.473 12.068 -4.286 1.00 34.12 H new ATOM 909 N LEU A 79 17.332 6.960 -3.716 1.00 33.33 N ATOM 910 CA LEU A 79 17.595 5.605 -4.189 1.00 3.21 C ATOM 911 C LEU A 79 16.674 4.600 -3.505 1.00 12.41 C ATOM 912 O LEU A 79 16.280 3.598 -4.102 1.00 15.42 O ATOM 913 CB LEU A 79 19.056 5.230 -3.934 1.00 42.13 C ATOM 914 CG LEU A 79 20.088 5.891 -4.849 1.00 2.45 C ATOM 915 CD1 LEU A 79 21.366 6.193 -4.081 1.00 12.21 C ATOM 916 CD2 LEU A 79 20.382 5.005 -6.050 1.00 23.22 C ATOM 0 H LEU A 79 18.150 7.444 -3.346 1.00 33.33 H new ATOM 0 HA LEU A 79 17.400 5.577 -5.261 1.00 3.21 H new ATOM 0 HB2 LEU A 79 19.300 5.482 -2.902 1.00 42.13 H new ATOM 0 HB3 LEU A 79 19.155 4.149 -4.030 1.00 42.13 H new ATOM 0 HG LEU A 79 19.674 6.832 -5.211 1.00 2.45 H new ATOM 0 HD11 LEU A 79 22.089 6.663 -4.748 1.00 12.21 H new ATOM 0 HD12 LEU A 79 21.143 6.867 -3.254 1.00 12.21 H new ATOM 0 HD13 LEU A 79 21.783 5.265 -3.690 1.00 12.21 H new ATOM 0 HD21 LEU A 79 21.118 5.492 -6.690 1.00 23.22 H new ATOM 0 HD22 LEU A 79 20.775 4.047 -5.708 1.00 23.22 H new ATOM 0 HD23 LEU A 79 19.464 4.840 -6.614 1.00 23.22 H new ATOM 928 N ARG A 80 16.333 4.877 -2.250 1.00 73.35 N ATOM 929 CA ARG A 80 15.457 3.998 -1.486 1.00 34.53 C ATOM 930 C ARG A 80 14.064 3.942 -2.108 1.00 65.10 C ATOM 931 O ARG A 80 13.309 2.996 -1.881 1.00 15.20 O ATOM 932 CB ARG A 80 15.360 4.475 -0.035 1.00 72.34 C ATOM 933 CG ARG A 80 14.370 3.681 0.802 1.00 3.21 C ATOM 934 CD ARG A 80 14.787 3.638 2.264 1.00 33.00 C ATOM 935 NE ARG A 80 14.465 4.880 2.962 1.00 74.12 N ATOM 936 CZ ARG A 80 14.713 5.084 4.251 1.00 55.23 C ATOM 937 NH1 ARG A 80 15.283 4.134 4.978 1.00 32.23 N ATOM 938 NH2 ARG A 80 14.390 6.241 4.814 1.00 3.53 N ATOM 0 H ARG A 80 16.650 5.703 -1.742 1.00 73.35 H new ATOM 0 HA ARG A 80 15.885 2.996 -1.505 1.00 34.53 H new ATOM 0 HB2 ARG A 80 16.346 4.412 0.426 1.00 72.34 H new ATOM 0 HB3 ARG A 80 15.070 5.526 -0.025 1.00 72.34 H new ATOM 0 HG2 ARG A 80 13.379 4.128 0.718 1.00 3.21 H new ATOM 0 HG3 ARG A 80 14.295 2.665 0.414 1.00 3.21 H new ATOM 0 HD2 ARG A 80 14.288 2.804 2.759 1.00 33.00 H new ATOM 0 HD3 ARG A 80 15.859 3.453 2.330 1.00 33.00 H new ATOM 0 HE ARG A 80 14.026 5.632 2.431 1.00 74.12 H new ATOM 0 HH11 ARG A 80 15.533 3.243 4.548 1.00 32.23 H new ATOM 0 HH12 ARG A 80 15.472 4.293 5.968 1.00 32.23 H new ATOM 0 HH21 ARG A 80 13.951 6.974 4.257 1.00 3.53 H new ATOM 0 HH22 ARG A 80 14.581 6.397 5.804 1.00 3.53 H new ATOM 952 N LEU A 81 13.732 4.961 -2.893 1.00 60.40 N ATOM 953 CA LEU A 81 12.430 5.029 -3.548 1.00 64.43 C ATOM 954 C LEU A 81 12.502 4.461 -4.962 1.00 63.22 C ATOM 955 O LEU A 81 11.533 3.889 -5.463 1.00 40.34 O ATOM 956 CB LEU A 81 11.934 6.475 -3.592 1.00 23.10 C ATOM 957 CG LEU A 81 10.501 6.678 -4.083 1.00 54.22 C ATOM 958 CD1 LEU A 81 9.537 6.734 -2.908 1.00 74.43 C ATOM 959 CD2 LEU A 81 10.398 7.945 -4.920 1.00 1.12 C ATOM 0 H LEU A 81 14.346 5.751 -3.091 1.00 60.40 H new ATOM 0 HA LEU A 81 11.728 4.428 -2.970 1.00 64.43 H new ATOM 0 HB2 LEU A 81 12.017 6.897 -2.590 1.00 23.10 H new ATOM 0 HB3 LEU A 81 12.602 7.048 -4.235 1.00 23.10 H new ATOM 0 HG LEU A 81 10.229 5.829 -4.710 1.00 54.22 H new ATOM 0 HD11 LEU A 81 8.522 6.879 -3.277 1.00 74.43 H new ATOM 0 HD12 LEU A 81 9.590 5.800 -2.349 1.00 74.43 H new ATOM 0 HD13 LEU A 81 9.807 7.564 -2.255 1.00 74.43 H new ATOM 0 HD21 LEU A 81 9.371 8.073 -5.261 1.00 1.12 H new ATOM 0 HD22 LEU A 81 10.690 8.804 -4.317 1.00 1.12 H new ATOM 0 HD23 LEU A 81 11.059 7.866 -5.783 1.00 1.12 H new ATOM 971 N LEU A 82 13.657 4.620 -5.600 1.00 32.21 N ATOM 972 CA LEU A 82 13.857 4.121 -6.956 1.00 73.11 C ATOM 973 C LEU A 82 13.662 2.609 -7.014 1.00 51.25 C ATOM 974 O LEU A 82 13.101 2.083 -7.975 1.00 52.53 O ATOM 975 CB LEU A 82 15.256 4.486 -7.454 1.00 25.24 C ATOM 976 CG LEU A 82 15.377 4.807 -8.944 1.00 33.22 C ATOM 977 CD1 LEU A 82 16.817 5.135 -9.305 1.00 0.55 C ATOM 978 CD2 LEU A 82 14.867 3.644 -9.783 1.00 31.14 C ATOM 0 H LEU A 82 14.469 5.090 -5.200 1.00 32.21 H new ATOM 0 HA LEU A 82 13.115 4.590 -7.602 1.00 73.11 H new ATOM 0 HB2 LEU A 82 15.608 5.348 -6.888 1.00 25.24 H new ATOM 0 HB3 LEU A 82 15.928 3.659 -7.226 1.00 25.24 H new ATOM 0 HG LEU A 82 14.762 5.681 -9.158 1.00 33.22 H new ATOM 0 HD11 LEU A 82 16.883 5.361 -10.369 1.00 0.55 H new ATOM 0 HD12 LEU A 82 17.149 5.999 -8.730 1.00 0.55 H new ATOM 0 HD13 LEU A 82 17.453 4.280 -9.075 1.00 0.55 H new ATOM 0 HD21 LEU A 82 14.961 3.890 -10.841 1.00 31.14 H new ATOM 0 HD22 LEU A 82 15.455 2.752 -9.564 1.00 31.14 H new ATOM 0 HD23 LEU A 82 13.820 3.456 -9.546 1.00 31.14 H new ATOM 990 N GLN A 83 14.127 1.917 -5.979 1.00 43.44 N ATOM 991 CA GLN A 83 14.002 0.466 -5.913 1.00 44.11 C ATOM 992 C GLN A 83 12.537 0.048 -5.848 1.00 41.21 C ATOM 993 O GLN A 83 12.093 -0.820 -6.601 1.00 5.14 O ATOM 994 CB GLN A 83 14.754 -0.076 -4.696 1.00 62.44 C ATOM 995 CG GLN A 83 16.266 -0.059 -4.858 1.00 33.13 C ATOM 996 CD GLN A 83 16.984 -0.720 -3.698 1.00 30.02 C ATOM 997 OE1 GLN A 83 17.816 -1.607 -3.892 1.00 11.21 O ATOM 998 NE2 GLN A 83 16.666 -0.291 -2.482 1.00 40.41 N ATOM 0 H GLN A 83 14.593 2.337 -5.175 1.00 43.44 H new ATOM 0 HA GLN A 83 14.440 0.047 -6.819 1.00 44.11 H new ATOM 0 HB2 GLN A 83 14.484 0.514 -3.820 1.00 62.44 H new ATOM 0 HB3 GLN A 83 14.429 -1.099 -4.504 1.00 62.44 H new ATOM 0 HG2 GLN A 83 16.534 -0.568 -5.784 1.00 33.13 H new ATOM 0 HG3 GLN A 83 16.606 0.972 -4.951 1.00 33.13 H new ATOM 0 HE21 GLN A 83 15.971 0.446 -2.367 1.00 40.41 H new ATOM 0 HE22 GLN A 83 17.117 -0.699 -1.663 1.00 40.41 H new