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 X(o=0,f=-0.22) USER MOD Single : A 35 THR OG1 : rot -69:sc= 1.19 USER MOD Single : A 37 HIS : no HD1:sc= -0.0604 X(o=-0.06,f=0) USER MOD Single : A 40 GLN : amide:sc= -0.292 K(o=-0.29,f=-1.7!) USER MOD Single : A 41 TYR OH : rot 180:sc= -0.0619 USER MOD Single : A 44 THR OG1 : rot -160:sc= 0.964 USER MOD Single : A 48 HIS : no HD1:sc= -1.55 X(o=-1.5,f=-1.2) USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 61 HIS : no HD1:sc= -3.81 K(o=-3.8,f=-4.9) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 GLN : amide:sc=-0.00783 X(o=-0.0078,f=0) USER MOD Single : A 70 SER OG : rot 180:sc= 0 USER MOD Single : A 72 THR OG1 : rot 180:sc= 0.0358 USER MOD Single : A 74 HIS : no HD1:sc= -1.8! C(o=-1.8!,f=-3.4!) USER MOD Single : A 76 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 83 GLN : amide:sc= -0.0137 K(o=-0.014,f=-0.88) USER MOD ----------------------------------------------------------------- ATOM 69 N GLN A 25 5.231 3.932 -12.666 1.00 20.11 N ATOM 70 CA GLN A 25 5.766 3.903 -14.022 1.00 2.01 C ATOM 71 C GLN A 25 5.054 4.918 -14.910 1.00 2.11 C ATOM 72 O GLN A 25 3.976 5.407 -14.570 1.00 64.31 O ATOM 73 CB GLN A 25 5.628 2.501 -14.618 1.00 31.14 C ATOM 74 CG GLN A 25 4.189 2.021 -14.715 1.00 70.51 C ATOM 75 CD GLN A 25 4.087 0.528 -14.961 1.00 3.03 C ATOM 76 OE1 GLN A 25 4.949 -0.066 -15.610 1.00 31.14 O ATOM 77 NE2 GLN A 25 3.031 -0.087 -14.442 1.00 20.01 N ATOM 0 HA GLN A 25 6.822 4.167 -13.974 1.00 2.01 H new ATOM 0 HB2 GLN A 25 6.073 2.493 -15.613 1.00 31.14 H new ATOM 0 HB3 GLN A 25 6.196 1.798 -14.009 1.00 31.14 H new ATOM 0 HG2 GLN A 25 3.664 2.270 -13.793 1.00 70.51 H new ATOM 0 HG3 GLN A 25 3.686 2.554 -15.522 1.00 70.51 H new ATOM 0 HE21 GLN A 25 2.341 0.445 -13.911 1.00 20.01 H new ATOM 0 HE22 GLN A 25 2.910 -1.091 -14.574 1.00 20.01 H new ATOM 86 N ASP A 26 5.664 5.231 -16.048 1.00 55.11 N ATOM 87 CA ASP A 26 5.087 6.188 -16.986 1.00 25.02 C ATOM 88 C ASP A 26 4.824 7.527 -16.303 1.00 70.51 C ATOM 89 O ASP A 26 3.963 8.295 -16.732 1.00 54.52 O ATOM 90 CB ASP A 26 3.788 5.637 -17.575 1.00 50.54 C ATOM 91 CG ASP A 26 3.483 6.214 -18.944 1.00 1.32 C ATOM 92 OD1 ASP A 26 4.402 6.256 -19.789 1.00 3.55 O ATOM 93 OD2 ASP A 26 2.325 6.623 -19.171 1.00 22.45 O ATOM 0 H ASP A 26 6.557 4.837 -16.343 1.00 55.11 H new ATOM 0 HA ASP A 26 5.803 6.347 -17.792 1.00 25.02 H new ATOM 0 HB2 ASP A 26 3.857 4.552 -17.648 1.00 50.54 H new ATOM 0 HB3 ASP A 26 2.963 5.859 -16.898 1.00 50.54 H new ATOM 98 N LEU A 27 5.570 7.798 -15.238 1.00 52.40 N ATOM 99 CA LEU A 27 5.416 9.044 -14.494 1.00 45.15 C ATOM 100 C LEU A 27 6.464 10.067 -14.923 1.00 71.33 C ATOM 101 O LEU A 27 7.664 9.848 -14.758 1.00 20.44 O ATOM 102 CB LEU A 27 5.529 8.781 -12.992 1.00 0.32 C ATOM 103 CG LEU A 27 5.689 10.016 -12.104 1.00 52.34 C ATOM 104 CD1 LEU A 27 4.485 10.175 -11.189 1.00 53.43 C ATOM 105 CD2 LEU A 27 6.971 9.926 -11.290 1.00 64.25 C ATOM 0 H LEU A 27 6.287 7.173 -14.870 1.00 52.40 H new ATOM 0 HA LEU A 27 4.428 9.449 -14.712 1.00 45.15 H new ATOM 0 HB2 LEU A 27 4.639 8.240 -12.670 1.00 0.32 H new ATOM 0 HB3 LEU A 27 6.381 8.123 -12.822 1.00 0.32 H new ATOM 0 HG LEU A 27 5.751 10.895 -12.746 1.00 52.34 H new ATOM 0 HD11 LEU A 27 4.617 11.059 -10.565 1.00 53.43 H new ATOM 0 HD12 LEU A 27 3.583 10.287 -11.791 1.00 53.43 H new ATOM 0 HD13 LEU A 27 4.391 9.294 -10.555 1.00 53.43 H new ATOM 0 HD21 LEU A 27 7.068 10.813 -10.664 1.00 64.25 H new ATOM 0 HD22 LEU A 27 6.939 9.038 -10.658 1.00 64.25 H new ATOM 0 HD23 LEU A 27 7.826 9.862 -11.963 1.00 64.25 H new ATOM 117 N ASP A 28 6.002 11.184 -15.473 1.00 13.32 N ATOM 118 CA ASP A 28 6.898 12.243 -15.922 1.00 64.24 C ATOM 119 C ASP A 28 7.966 12.533 -14.872 1.00 12.50 C ATOM 120 O ASP A 28 7.661 12.681 -13.688 1.00 22.20 O ATOM 121 CB ASP A 28 6.107 13.515 -16.229 1.00 12.23 C ATOM 122 CG ASP A 28 6.683 14.288 -17.399 1.00 3.24 C ATOM 123 OD1 ASP A 28 7.871 14.669 -17.331 1.00 11.10 O ATOM 124 OD2 ASP A 28 5.947 14.512 -18.382 1.00 62.50 O ATOM 0 H ASP A 28 5.012 11.380 -15.619 1.00 13.32 H new ATOM 0 HA ASP A 28 7.392 11.905 -16.833 1.00 64.24 H new ATOM 0 HB2 ASP A 28 5.072 13.252 -16.446 1.00 12.23 H new ATOM 0 HB3 ASP A 28 6.095 14.154 -15.346 1.00 12.23 H new ATOM 129 N ILE A 29 9.216 12.613 -15.313 1.00 45.53 N ATOM 130 CA ILE A 29 10.328 12.886 -14.411 1.00 43.30 C ATOM 131 C ILE A 29 10.120 14.199 -13.663 1.00 61.13 C ATOM 132 O ILE A 29 10.704 14.420 -12.603 1.00 0.31 O ATOM 133 CB ILE A 29 11.667 12.948 -15.170 1.00 21.41 C ATOM 134 CG1 ILE A 29 12.836 12.981 -14.184 1.00 23.05 C ATOM 135 CG2 ILE A 29 11.703 14.164 -16.084 1.00 31.45 C ATOM 136 CD1 ILE A 29 12.938 11.740 -13.325 1.00 12.15 C ATOM 0 H ILE A 29 9.485 12.493 -16.290 1.00 45.53 H new ATOM 0 HA ILE A 29 10.363 12.064 -13.696 1.00 43.30 H new ATOM 0 HB ILE A 29 11.760 12.053 -15.785 1.00 21.41 H new ATOM 0 HG12 ILE A 29 13.766 13.106 -14.739 1.00 23.05 H new ATOM 0 HG13 ILE A 29 12.731 13.853 -13.538 1.00 23.05 H new ATOM 0 HG21 ILE A 29 12.656 14.193 -16.613 1.00 31.45 H new ATOM 0 HG22 ILE A 29 10.889 14.101 -16.806 1.00 31.45 H new ATOM 0 HG23 ILE A 29 11.591 15.070 -15.489 1.00 31.45 H new ATOM 0 HD11 ILE A 29 13.789 11.833 -12.650 1.00 12.15 H new ATOM 0 HD12 ILE A 29 12.024 11.625 -12.742 1.00 12.15 H new ATOM 0 HD13 ILE A 29 13.075 10.866 -13.962 1.00 12.15 H new ATOM 148 N ALA A 30 9.282 15.066 -14.223 1.00 24.23 N ATOM 149 CA ALA A 30 8.994 16.355 -13.607 1.00 53.11 C ATOM 150 C ALA A 30 8.072 16.194 -12.403 1.00 1.31 C ATOM 151 O ALA A 30 8.184 16.928 -11.421 1.00 33.04 O ATOM 152 CB ALA A 30 8.374 17.300 -14.626 1.00 73.53 C ATOM 0 H ALA A 30 8.791 14.899 -15.101 1.00 24.23 H new ATOM 0 HA ALA A 30 9.934 16.781 -13.257 1.00 53.11 H new ATOM 0 HB1 ALA A 30 8.164 18.259 -14.152 1.00 73.53 H new ATOM 0 HB2 ALA A 30 9.067 17.448 -15.454 1.00 73.53 H new ATOM 0 HB3 ALA A 30 7.446 16.871 -15.003 1.00 73.53 H new ATOM 158 N VAL A 31 7.161 15.230 -12.486 1.00 14.35 N ATOM 159 CA VAL A 31 6.219 14.973 -11.402 1.00 45.11 C ATOM 160 C VAL A 31 6.905 14.275 -10.233 1.00 0.54 C ATOM 161 O VAL A 31 6.454 14.368 -9.091 1.00 20.10 O ATOM 162 CB VAL A 31 5.037 14.109 -11.879 1.00 51.21 C ATOM 163 CG1 VAL A 31 4.147 13.728 -10.706 1.00 74.02 C ATOM 164 CG2 VAL A 31 4.240 14.841 -12.948 1.00 51.32 C ATOM 0 H VAL A 31 7.055 14.614 -13.292 1.00 14.35 H new ATOM 0 HA VAL A 31 5.842 15.941 -11.073 1.00 45.11 H new ATOM 0 HB VAL A 31 5.432 13.192 -12.317 1.00 51.21 H new ATOM 0 HG11 VAL A 31 3.317 13.118 -11.062 1.00 74.02 H new ATOM 0 HG12 VAL A 31 4.728 13.162 -9.978 1.00 74.02 H new ATOM 0 HG13 VAL A 31 3.758 14.631 -10.236 1.00 74.02 H new ATOM 0 HG21 VAL A 31 3.409 14.216 -13.274 1.00 51.32 H new ATOM 0 HG22 VAL A 31 3.854 15.774 -12.539 1.00 51.32 H new ATOM 0 HG23 VAL A 31 4.886 15.058 -13.799 1.00 51.32 H new ATOM 174 N TRP A 32 7.997 13.578 -10.525 1.00 11.41 N ATOM 175 CA TRP A 32 8.746 12.865 -9.497 1.00 30.13 C ATOM 176 C TRP A 32 9.544 13.835 -8.632 1.00 54.03 C ATOM 177 O TRP A 32 9.420 13.836 -7.407 1.00 22.33 O ATOM 178 CB TRP A 32 9.686 11.843 -10.138 1.00 72.22 C ATOM 179 CG TRP A 32 10.327 10.921 -9.146 1.00 22.32 C ATOM 180 CD1 TRP A 32 9.691 10.087 -8.271 1.00 74.14 C ATOM 181 CD2 TRP A 32 11.730 10.741 -8.925 1.00 44.23 C ATOM 182 NE1 TRP A 32 10.614 9.400 -7.521 1.00 33.35 N ATOM 183 CE2 TRP A 32 11.872 9.782 -7.903 1.00 1.40 C ATOM 184 CE3 TRP A 32 12.881 11.295 -9.493 1.00 52.11 C ATOM 185 CZ2 TRP A 32 13.118 9.369 -7.438 1.00 73.02 C ATOM 186 CZ3 TRP A 32 14.116 10.884 -9.030 1.00 63.15 C ATOM 187 CH2 TRP A 32 14.227 9.928 -8.012 1.00 21.00 C ATOM 0 H TRP A 32 8.383 13.491 -11.465 1.00 11.41 H new ATOM 0 HA TRP A 32 8.032 12.343 -8.860 1.00 30.13 H new ATOM 0 HB2 TRP A 32 9.128 11.252 -10.864 1.00 72.22 H new ATOM 0 HB3 TRP A 32 10.465 12.371 -10.688 1.00 72.22 H new ATOM 0 HD1 TRP A 32 8.620 9.983 -8.182 1.00 74.14 H new ATOM 0 HE1 TRP A 32 10.397 8.716 -6.796 1.00 33.35 H new ATOM 0 HE3 TRP A 32 12.806 12.031 -10.280 1.00 52.11 H new ATOM 0 HZ2 TRP A 32 13.206 8.633 -6.652 1.00 73.02 H new ATOM 0 HZ3 TRP A 32 15.012 11.307 -9.460 1.00 63.15 H new ATOM 0 HH2 TRP A 32 15.207 9.626 -7.674 1.00 21.00 H new ATOM 198 N LEU A 33 10.361 14.660 -9.277 1.00 22.01 N ATOM 199 CA LEU A 33 11.180 15.636 -8.566 1.00 54.41 C ATOM 200 C LEU A 33 10.317 16.758 -7.996 1.00 61.12 C ATOM 201 O LEU A 33 10.712 17.438 -7.050 1.00 11.04 O ATOM 202 CB LEU A 33 12.241 16.219 -9.501 1.00 60.30 C ATOM 203 CG LEU A 33 13.422 15.304 -9.828 1.00 72.03 C ATOM 204 CD1 LEU A 33 13.548 15.112 -11.332 1.00 11.43 C ATOM 205 CD2 LEU A 33 14.711 15.870 -9.251 1.00 30.01 C ATOM 0 H LEU A 33 10.474 14.673 -10.291 1.00 22.01 H new ATOM 0 HA LEU A 33 11.674 15.126 -7.739 1.00 54.41 H new ATOM 0 HB2 LEU A 33 11.757 16.502 -10.436 1.00 60.30 H new ATOM 0 HB3 LEU A 33 12.629 17.134 -9.053 1.00 60.30 H new ATOM 0 HG LEU A 33 13.240 14.331 -9.372 1.00 72.03 H new ATOM 0 HD11 LEU A 33 14.394 14.458 -11.546 1.00 11.43 H new ATOM 0 HD12 LEU A 33 12.634 14.662 -11.719 1.00 11.43 H new ATOM 0 HD13 LEU A 33 13.707 16.079 -11.810 1.00 11.43 H new ATOM 0 HD21 LEU A 33 15.541 15.206 -9.493 1.00 30.01 H new ATOM 0 HD22 LEU A 33 14.899 16.855 -9.677 1.00 30.01 H new ATOM 0 HD23 LEU A 33 14.619 15.955 -8.168 1.00 30.01 H new ATOM 217 N ALA A 34 9.137 16.944 -8.578 1.00 33.51 N ATOM 218 CA ALA A 34 8.216 17.979 -8.125 1.00 44.43 C ATOM 219 C ALA A 34 7.765 17.724 -6.691 1.00 52.14 C ATOM 220 O ALA A 34 7.238 18.617 -6.027 1.00 33.24 O ATOM 221 CB ALA A 34 7.013 18.059 -9.053 1.00 64.34 C ATOM 0 H ALA A 34 8.796 16.391 -9.365 1.00 33.51 H new ATOM 0 HA ALA A 34 8.742 18.933 -8.148 1.00 44.43 H new ATOM 0 HB1 ALA A 34 6.334 18.836 -8.702 1.00 64.34 H new ATOM 0 HB2 ALA A 34 7.347 18.298 -10.063 1.00 64.34 H new ATOM 0 HB3 ALA A 34 6.495 17.100 -9.060 1.00 64.34 H new ATOM 227 N THR A 35 7.974 16.499 -6.219 1.00 52.01 N ATOM 228 CA THR A 35 7.586 16.126 -4.865 1.00 25.34 C ATOM 229 C THR A 35 8.436 16.854 -3.829 1.00 64.53 C ATOM 230 O THR A 35 7.989 17.106 -2.710 1.00 61.34 O ATOM 231 CB THR A 35 7.715 14.607 -4.642 1.00 23.01 C ATOM 232 OG1 THR A 35 9.075 14.198 -4.830 1.00 34.24 O ATOM 233 CG2 THR A 35 6.813 13.841 -5.598 1.00 42.41 C ATOM 0 H THR A 35 8.410 15.748 -6.755 1.00 52.01 H new ATOM 0 HA THR A 35 6.542 16.416 -4.744 1.00 25.34 H new ATOM 0 HB THR A 35 7.407 14.385 -3.620 1.00 23.01 H new ATOM 0 HG1 THR A 35 9.314 14.281 -5.777 1.00 34.24 H new ATOM 0 HG21 THR A 35 6.921 12.771 -5.422 1.00 42.41 H new ATOM 0 HG22 THR A 35 5.776 14.133 -5.432 1.00 42.41 H new ATOM 0 HG23 THR A 35 7.095 14.070 -6.626 1.00 42.41 H new ATOM 241 N VAL A 36 9.665 17.190 -4.210 1.00 31.23 N ATOM 242 CA VAL A 36 10.577 17.891 -3.314 1.00 63.13 C ATOM 243 C VAL A 36 10.923 19.274 -3.854 1.00 54.15 C ATOM 244 O VAL A 36 11.884 19.903 -3.412 1.00 4.11 O ATOM 245 CB VAL A 36 11.879 17.095 -3.103 1.00 72.32 C ATOM 246 CG1 VAL A 36 11.584 15.753 -2.450 1.00 2.25 C ATOM 247 CG2 VAL A 36 12.607 16.904 -4.425 1.00 51.43 C ATOM 0 H VAL A 36 10.051 16.988 -5.132 1.00 31.23 H new ATOM 0 HA VAL A 36 10.064 17.995 -2.358 1.00 63.13 H new ATOM 0 HB VAL A 36 12.527 17.663 -2.436 1.00 72.32 H new ATOM 0 HG11 VAL A 36 12.515 15.205 -2.309 1.00 2.25 H new ATOM 0 HG12 VAL A 36 11.108 15.916 -1.483 1.00 2.25 H new ATOM 0 HG13 VAL A 36 10.917 15.176 -3.090 1.00 2.25 H new ATOM 0 HG21 VAL A 36 13.524 16.340 -4.257 1.00 51.43 H new ATOM 0 HG22 VAL A 36 11.967 16.358 -5.117 1.00 51.43 H new ATOM 0 HG23 VAL A 36 12.852 17.878 -4.849 1.00 51.43 H new ATOM 257 N HIS A 37 10.131 19.743 -4.814 1.00 2.30 N ATOM 258 CA HIS A 37 10.352 21.054 -5.415 1.00 24.13 C ATOM 259 C HIS A 37 11.667 21.082 -6.189 1.00 33.10 C ATOM 260 O HIS A 37 12.450 22.025 -6.069 1.00 51.03 O ATOM 261 CB HIS A 37 10.359 22.138 -4.336 1.00 70.15 C ATOM 262 CG HIS A 37 9.875 23.469 -4.823 1.00 13.24 C ATOM 263 ND1 HIS A 37 10.610 24.629 -4.698 1.00 0.02 N ATOM 264 CD2 HIS A 37 8.722 23.821 -5.439 1.00 31.13 C ATOM 265 CE1 HIS A 37 9.930 25.637 -5.214 1.00 72.24 C ATOM 266 NE2 HIS A 37 8.781 25.173 -5.671 1.00 54.03 N ATOM 0 H HIS A 37 9.331 19.235 -5.192 1.00 2.30 H new ATOM 0 HA HIS A 37 9.536 21.250 -6.111 1.00 24.13 H new ATOM 0 HB2 HIS A 37 9.733 21.815 -3.504 1.00 70.15 H new ATOM 0 HB3 HIS A 37 11.372 22.248 -3.949 1.00 70.15 H new ATOM 0 HD2 HIS A 37 7.908 23.161 -5.699 1.00 31.13 H new ATOM 0 HE1 HIS A 37 10.258 26.665 -5.255 1.00 72.24 H new ATOM 0 HE2 HIS A 37 8.055 25.729 -6.123 1.00 54.03 H new ATOM 274 N LEU A 38 11.903 20.043 -6.982 1.00 33.40 N ATOM 275 CA LEU A 38 13.123 19.947 -7.776 1.00 11.42 C ATOM 276 C LEU A 38 12.808 19.545 -9.213 1.00 34.11 C ATOM 277 O LEU A 38 13.697 19.148 -9.965 1.00 32.40 O ATOM 278 CB LEU A 38 14.084 18.935 -7.150 1.00 3.51 C ATOM 279 CG LEU A 38 15.178 19.515 -6.253 1.00 4.33 C ATOM 280 CD1 LEU A 38 16.107 20.413 -7.056 1.00 21.24 C ATOM 281 CD2 LEU A 38 14.564 20.283 -5.091 1.00 64.11 C ATOM 0 H LEU A 38 11.265 19.255 -7.092 1.00 33.40 H new ATOM 0 HA LEU A 38 13.597 20.929 -7.789 1.00 11.42 H new ATOM 0 HB2 LEU A 38 13.501 18.224 -6.565 1.00 3.51 H new ATOM 0 HB3 LEU A 38 14.560 18.372 -7.952 1.00 3.51 H new ATOM 0 HG LEU A 38 15.764 18.690 -5.848 1.00 4.33 H new ATOM 0 HD11 LEU A 38 16.879 20.817 -6.401 1.00 21.24 H new ATOM 0 HD12 LEU A 38 16.574 19.834 -7.853 1.00 21.24 H new ATOM 0 HD13 LEU A 38 15.535 21.233 -7.490 1.00 21.24 H new ATOM 0 HD21 LEU A 38 15.357 20.689 -4.463 1.00 64.11 H new ATOM 0 HD22 LEU A 38 13.953 21.099 -5.477 1.00 64.11 H new ATOM 0 HD23 LEU A 38 13.941 19.612 -4.500 1.00 64.11 H new ATOM 293 N GLU A 39 11.537 19.653 -9.587 1.00 35.30 N ATOM 294 CA GLU A 39 11.105 19.301 -10.935 1.00 2.02 C ATOM 295 C GLU A 39 11.903 20.074 -11.981 1.00 4.14 C ATOM 296 O GLU A 39 12.021 19.644 -13.128 1.00 5.33 O ATOM 297 CB GLU A 39 9.611 19.584 -11.106 1.00 62.41 C ATOM 298 CG GLU A 39 9.285 21.059 -11.264 1.00 40.20 C ATOM 299 CD GLU A 39 7.793 21.330 -11.269 1.00 30.44 C ATOM 300 OE1 GLU A 39 7.175 21.260 -10.186 1.00 32.34 O ATOM 301 OE2 GLU A 39 7.244 21.611 -12.354 1.00 73.31 O ATOM 0 H GLU A 39 10.789 19.981 -8.976 1.00 35.30 H new ATOM 0 HA GLU A 39 11.285 18.236 -11.080 1.00 2.02 H new ATOM 0 HB2 GLU A 39 9.245 19.044 -11.979 1.00 62.41 H new ATOM 0 HB3 GLU A 39 9.074 19.193 -10.242 1.00 62.41 H new ATOM 0 HG2 GLU A 39 9.749 21.619 -10.452 1.00 40.20 H new ATOM 0 HG3 GLU A 39 9.720 21.426 -12.194 1.00 40.20 H new ATOM 308 N GLN A 40 12.448 21.217 -11.575 1.00 62.41 N ATOM 309 CA GLN A 40 13.234 22.050 -12.477 1.00 51.23 C ATOM 310 C GLN A 40 14.437 21.284 -13.017 1.00 40.12 C ATOM 311 O GLN A 40 15.003 21.645 -14.049 1.00 61.04 O ATOM 312 CB GLN A 40 13.702 23.317 -11.758 1.00 34.40 C ATOM 313 CG GLN A 40 14.714 23.051 -10.656 1.00 5.41 C ATOM 314 CD GLN A 40 14.538 23.975 -9.466 1.00 72.44 C ATOM 315 OE1 GLN A 40 13.433 24.441 -9.187 1.00 21.14 O ATOM 316 NE2 GLN A 40 15.629 24.244 -8.758 1.00 75.44 N ATOM 0 H GLN A 40 12.360 21.586 -10.628 1.00 62.41 H new ATOM 0 HA GLN A 40 12.599 22.331 -13.317 1.00 51.23 H new ATOM 0 HB2 GLN A 40 14.142 23.997 -12.487 1.00 34.40 H new ATOM 0 HB3 GLN A 40 12.836 23.823 -11.331 1.00 34.40 H new ATOM 0 HG2 GLN A 40 14.621 22.017 -10.325 1.00 5.41 H new ATOM 0 HG3 GLN A 40 15.721 23.168 -11.057 1.00 5.41 H new ATOM 0 HE21 GLN A 40 16.524 23.835 -9.026 1.00 75.44 H new ATOM 0 HE22 GLN A 40 15.571 24.859 -7.946 1.00 75.44 H new ATOM 325 N TYR A 41 14.823 20.226 -12.313 1.00 33.00 N ATOM 326 CA TYR A 41 15.961 19.410 -12.720 1.00 53.41 C ATOM 327 C TYR A 41 15.533 18.337 -13.716 1.00 60.03 C ATOM 328 O TYR A 41 16.364 17.603 -14.249 1.00 62.44 O ATOM 329 CB TYR A 41 16.611 18.758 -11.499 1.00 13.44 C ATOM 330 CG TYR A 41 17.968 19.331 -11.157 1.00 14.14 C ATOM 331 CD1 TYR A 41 18.950 19.471 -12.129 1.00 52.12 C ATOM 332 CD2 TYR A 41 18.267 19.733 -9.861 1.00 10.23 C ATOM 333 CE1 TYR A 41 20.191 19.993 -11.821 1.00 0.11 C ATOM 334 CE2 TYR A 41 19.505 20.258 -9.544 1.00 21.35 C ATOM 335 CZ TYR A 41 20.464 20.385 -10.527 1.00 12.21 C ATOM 336 OH TYR A 41 21.699 20.907 -10.216 1.00 74.01 O ATOM 0 H TYR A 41 14.364 19.913 -11.457 1.00 33.00 H new ATOM 0 HA TYR A 41 16.688 20.062 -13.205 1.00 53.41 H new ATOM 0 HB2 TYR A 41 15.950 18.874 -10.640 1.00 13.44 H new ATOM 0 HB3 TYR A 41 16.713 17.688 -11.680 1.00 13.44 H new ATOM 0 HD1 TYR A 41 18.740 19.166 -13.144 1.00 52.12 H new ATOM 0 HD2 TYR A 41 17.519 19.633 -9.088 1.00 10.23 H new ATOM 0 HE1 TYR A 41 20.944 20.094 -12.589 1.00 0.11 H new ATOM 0 HE2 TYR A 41 19.721 20.567 -8.532 1.00 21.35 H new ATOM 0 HH TYR A 41 21.728 21.134 -9.263 1.00 74.01 H new ATOM 346 N ALA A 42 14.230 18.253 -13.963 1.00 12.33 N ATOM 347 CA ALA A 42 13.690 17.273 -14.896 1.00 63.54 C ATOM 348 C ALA A 42 14.275 17.464 -16.292 1.00 33.42 C ATOM 349 O ALA A 42 14.250 16.549 -17.116 1.00 1.40 O ATOM 350 CB ALA A 42 12.172 17.365 -14.941 1.00 2.35 C ATOM 0 H ALA A 42 13.528 18.853 -13.529 1.00 12.33 H new ATOM 0 HA ALA A 42 13.972 16.281 -14.544 1.00 63.54 H new ATOM 0 HB1 ALA A 42 11.783 16.627 -15.642 1.00 2.35 H new ATOM 0 HB2 ALA A 42 11.766 17.171 -13.948 1.00 2.35 H new ATOM 0 HB3 ALA A 42 11.877 18.363 -15.265 1.00 2.35 H new ATOM 356 N ASP A 43 14.799 18.657 -16.550 1.00 73.43 N ATOM 357 CA ASP A 43 15.390 18.967 -17.847 1.00 11.54 C ATOM 358 C ASP A 43 16.591 18.070 -18.125 1.00 62.54 C ATOM 359 O ASP A 43 16.550 17.215 -19.011 1.00 52.24 O ATOM 360 CB ASP A 43 15.812 20.436 -17.899 1.00 44.53 C ATOM 361 CG ASP A 43 15.228 21.164 -19.094 1.00 3.40 C ATOM 362 OD1 ASP A 43 15.407 20.678 -20.230 1.00 43.40 O ATOM 363 OD2 ASP A 43 14.593 22.221 -18.893 1.00 33.21 O ATOM 0 H ASP A 43 14.827 19.425 -15.879 1.00 73.43 H new ATOM 0 HA ASP A 43 14.638 18.785 -18.615 1.00 11.54 H new ATOM 0 HB2 ASP A 43 15.495 20.935 -16.983 1.00 44.53 H new ATOM 0 HB3 ASP A 43 16.900 20.498 -17.936 1.00 44.53 H new ATOM 368 N THR A 44 17.662 18.269 -17.364 1.00 4.13 N ATOM 369 CA THR A 44 18.876 17.480 -17.530 1.00 22.32 C ATOM 370 C THR A 44 18.570 15.987 -17.497 1.00 30.23 C ATOM 371 O THR A 44 19.246 15.190 -18.148 1.00 33.43 O ATOM 372 CB THR A 44 19.911 17.804 -16.436 1.00 44.23 C ATOM 373 OG1 THR A 44 21.096 17.025 -16.636 1.00 72.42 O ATOM 374 CG2 THR A 44 19.343 17.526 -15.053 1.00 53.21 C ATOM 0 H THR A 44 17.713 18.971 -16.626 1.00 4.13 H new ATOM 0 HA THR A 44 19.292 17.742 -18.503 1.00 22.32 H new ATOM 0 HB THR A 44 20.157 18.864 -16.503 1.00 44.23 H new ATOM 0 HG1 THR A 44 21.610 16.991 -15.802 1.00 72.42 H new ATOM 0 HG21 THR A 44 20.092 17.762 -14.298 1.00 53.21 H new ATOM 0 HG22 THR A 44 18.459 18.143 -14.892 1.00 53.21 H new ATOM 0 HG23 THR A 44 19.070 16.473 -14.977 1.00 53.21 H new ATOM 382 N PHE A 45 17.547 15.614 -16.735 1.00 53.11 N ATOM 383 CA PHE A 45 17.151 14.216 -16.617 1.00 70.41 C ATOM 384 C PHE A 45 16.653 13.676 -17.955 1.00 44.41 C ATOM 385 O PHE A 45 17.129 12.648 -18.438 1.00 14.35 O ATOM 386 CB PHE A 45 16.061 14.060 -15.555 1.00 21.24 C ATOM 387 CG PHE A 45 16.504 13.277 -14.352 1.00 30.31 C ATOM 388 CD1 PHE A 45 17.399 13.821 -13.446 1.00 4.35 C ATOM 389 CD2 PHE A 45 16.025 11.996 -14.127 1.00 55.33 C ATOM 390 CE1 PHE A 45 17.809 13.102 -12.339 1.00 2.45 C ATOM 391 CE2 PHE A 45 16.430 11.273 -13.022 1.00 23.23 C ATOM 392 CZ PHE A 45 17.323 11.827 -12.126 1.00 1.24 C ATOM 0 H PHE A 45 16.977 16.261 -16.190 1.00 53.11 H new ATOM 0 HA PHE A 45 18.027 13.641 -16.316 1.00 70.41 H new ATOM 0 HB2 PHE A 45 15.733 15.049 -15.234 1.00 21.24 H new ATOM 0 HB3 PHE A 45 15.198 13.567 -16.002 1.00 21.24 H new ATOM 0 HD1 PHE A 45 17.781 14.818 -13.606 1.00 4.35 H new ATOM 0 HD2 PHE A 45 15.326 11.558 -14.824 1.00 55.33 H new ATOM 0 HE1 PHE A 45 18.509 13.537 -11.641 1.00 2.45 H new ATOM 0 HE2 PHE A 45 16.049 10.276 -12.859 1.00 23.23 H new ATOM 0 HZ PHE A 45 17.641 11.264 -11.261 1.00 1.24 H new ATOM 402 N ARG A 46 15.693 14.378 -18.549 1.00 23.13 N ATOM 403 CA ARG A 46 15.129 13.970 -19.830 1.00 25.33 C ATOM 404 C ARG A 46 16.214 13.888 -20.900 1.00 22.53 C ATOM 405 O ARG A 46 16.265 12.932 -21.674 1.00 21.41 O ATOM 406 CB ARG A 46 14.040 14.950 -20.267 1.00 52.21 C ATOM 407 CG ARG A 46 12.892 15.067 -19.277 1.00 63.12 C ATOM 408 CD ARG A 46 12.295 16.465 -19.279 1.00 50.30 C ATOM 409 NE ARG A 46 11.017 16.514 -19.985 1.00 64.10 N ATOM 410 CZ ARG A 46 10.417 17.644 -20.340 1.00 53.14 C ATOM 411 NH1 ARG A 46 10.975 18.813 -20.058 1.00 21.14 N ATOM 412 NH2 ARG A 46 9.255 17.607 -20.981 1.00 21.43 N ATOM 0 H ARG A 46 15.290 15.232 -18.163 1.00 23.13 H new ATOM 0 HA ARG A 46 14.689 12.980 -19.706 1.00 25.33 H new ATOM 0 HB2 ARG A 46 14.486 15.934 -20.411 1.00 52.21 H new ATOM 0 HB3 ARG A 46 13.645 14.634 -21.233 1.00 52.21 H new ATOM 0 HG2 ARG A 46 12.119 14.340 -19.527 1.00 63.12 H new ATOM 0 HG3 ARG A 46 13.247 14.823 -18.276 1.00 63.12 H new ATOM 0 HD2 ARG A 46 12.154 16.801 -18.251 1.00 50.30 H new ATOM 0 HD3 ARG A 46 12.995 17.157 -19.748 1.00 50.30 H new ATOM 0 HE ARG A 46 10.561 15.632 -20.218 1.00 64.10 H new ATOM 0 HH11 ARG A 46 11.868 18.846 -19.567 1.00 21.14 H new ATOM 0 HH12 ARG A 46 10.511 19.679 -20.332 1.00 21.14 H new ATOM 0 HH21 ARG A 46 8.822 16.710 -21.201 1.00 21.43 H new ATOM 0 HH22 ARG A 46 8.795 18.476 -21.253 1.00 21.43 H new ATOM 426 N ARG A 47 17.079 14.896 -20.937 1.00 51.00 N ATOM 427 CA ARG A 47 18.161 14.939 -21.913 1.00 22.31 C ATOM 428 C ARG A 47 19.130 13.779 -21.701 1.00 71.14 C ATOM 429 O ARG A 47 19.931 13.457 -22.580 1.00 12.02 O ATOM 430 CB ARG A 47 18.912 16.268 -21.816 1.00 13.20 C ATOM 431 CG ARG A 47 19.693 16.620 -23.072 1.00 34.23 C ATOM 432 CD ARG A 47 18.767 17.027 -24.208 1.00 21.24 C ATOM 433 NE ARG A 47 19.079 16.321 -25.447 1.00 72.43 N ATOM 434 CZ ARG A 47 20.137 16.593 -26.202 1.00 41.44 C ATOM 435 NH1 ARG A 47 20.981 17.552 -25.845 1.00 70.33 N ATOM 436 NH2 ARG A 47 20.353 15.907 -27.317 1.00 22.41 N ATOM 0 H ARG A 47 17.052 15.694 -20.302 1.00 51.00 H new ATOM 0 HA ARG A 47 17.723 14.849 -22.907 1.00 22.31 H new ATOM 0 HB2 ARG A 47 18.198 17.065 -21.607 1.00 13.20 H new ATOM 0 HB3 ARG A 47 19.599 16.226 -20.971 1.00 13.20 H new ATOM 0 HG2 ARG A 47 20.385 17.434 -22.855 1.00 34.23 H new ATOM 0 HG3 ARG A 47 20.294 15.764 -23.380 1.00 34.23 H new ATOM 0 HD2 ARG A 47 17.734 16.823 -23.925 1.00 21.24 H new ATOM 0 HD3 ARG A 47 18.846 18.102 -24.373 1.00 21.24 H new ATOM 0 HE ARG A 47 18.450 15.578 -25.750 1.00 72.43 H new ATOM 0 HH11 ARG A 47 20.818 18.082 -24.989 1.00 70.33 H new ATOM 0 HH12 ARG A 47 21.793 17.759 -26.426 1.00 70.33 H new ATOM 0 HH21 ARG A 47 19.706 15.169 -27.595 1.00 22.41 H new ATOM 0 HH22 ARG A 47 21.166 16.117 -27.896 1.00 22.41 H new ATOM 450 N HIS A 48 19.051 13.155 -20.530 1.00 65.03 N ATOM 451 CA HIS A 48 19.921 12.031 -20.203 1.00 62.32 C ATOM 452 C HIS A 48 19.329 10.720 -20.711 1.00 72.34 C ATOM 453 O HIS A 48 19.959 9.667 -20.623 1.00 71.21 O ATOM 454 CB HIS A 48 20.142 11.952 -18.692 1.00 42.23 C ATOM 455 CG HIS A 48 21.581 11.798 -18.305 1.00 14.04 C ATOM 456 ND1 HIS A 48 22.043 10.757 -17.528 1.00 22.13 N ATOM 457 CD2 HIS A 48 22.662 12.560 -18.593 1.00 33.24 C ATOM 458 CE1 HIS A 48 23.346 10.886 -17.353 1.00 63.01 C ATOM 459 NE2 HIS A 48 23.746 11.972 -17.990 1.00 24.13 N ATOM 0 H HIS A 48 18.394 13.408 -19.792 1.00 65.03 H new ATOM 0 HA HIS A 48 20.880 12.191 -20.695 1.00 62.32 H new ATOM 0 HB2 HIS A 48 19.744 12.854 -18.227 1.00 42.23 H new ATOM 0 HB3 HIS A 48 19.575 11.111 -18.293 1.00 42.23 H new ATOM 0 HD2 HIS A 48 22.670 13.462 -19.186 1.00 33.24 H new ATOM 0 HE1 HIS A 48 23.977 10.218 -16.786 1.00 63.01 H new ATOM 0 HE2 HIS A 48 24.705 12.318 -18.028 1.00 24.13 H new ATOM 467 N GLY A 49 18.112 10.792 -21.243 1.00 42.22 N ATOM 468 CA GLY A 49 17.455 9.605 -21.756 1.00 60.55 C ATOM 469 C GLY A 49 16.473 9.011 -20.766 1.00 2.23 C ATOM 470 O GLY A 49 16.056 7.861 -20.907 1.00 21.24 O ATOM 0 H GLY A 49 17.570 11.652 -21.327 1.00 42.22 H new ATOM 0 HA2 GLY A 49 16.930 9.854 -22.678 1.00 60.55 H new ATOM 0 HA3 GLY A 49 18.207 8.858 -22.009 1.00 60.55 H new ATOM 474 N LEU A 50 16.104 9.796 -19.759 1.00 73.25 N ATOM 475 CA LEU A 50 15.165 9.341 -18.739 1.00 64.12 C ATOM 476 C LEU A 50 14.174 10.443 -18.381 1.00 52.21 C ATOM 477 O LEU A 50 14.447 11.283 -17.524 1.00 34.33 O ATOM 478 CB LEU A 50 15.921 8.892 -17.487 1.00 40.50 C ATOM 479 CG LEU A 50 17.293 9.531 -17.266 1.00 73.01 C ATOM 480 CD1 LEU A 50 17.553 9.736 -15.782 1.00 24.52 C ATOM 481 CD2 LEU A 50 18.386 8.675 -17.888 1.00 60.15 C ATOM 0 H LEU A 50 16.440 10.750 -19.627 1.00 73.25 H new ATOM 0 HA LEU A 50 14.609 8.495 -19.143 1.00 64.12 H new ATOM 0 HB2 LEU A 50 15.300 9.103 -16.617 1.00 40.50 H new ATOM 0 HB3 LEU A 50 16.049 7.811 -17.533 1.00 40.50 H new ATOM 0 HG LEU A 50 17.302 10.506 -17.753 1.00 73.01 H new ATOM 0 HD11 LEU A 50 18.534 10.192 -15.644 1.00 24.52 H new ATOM 0 HD12 LEU A 50 16.787 10.390 -15.365 1.00 24.52 H new ATOM 0 HD13 LEU A 50 17.525 8.773 -15.271 1.00 24.52 H new ATOM 0 HD21 LEU A 50 19.355 9.145 -17.721 1.00 60.15 H new ATOM 0 HD22 LEU A 50 18.378 7.686 -17.430 1.00 60.15 H new ATOM 0 HD23 LEU A 50 18.208 8.580 -18.959 1.00 60.15 H new ATOM 493 N ALA A 51 13.021 10.433 -19.042 1.00 60.35 N ATOM 494 CA ALA A 51 11.987 11.429 -18.791 1.00 31.41 C ATOM 495 C ALA A 51 10.901 10.873 -17.876 1.00 55.13 C ATOM 496 O ALA A 51 9.833 11.470 -17.728 1.00 64.42 O ATOM 497 CB ALA A 51 11.382 11.904 -20.103 1.00 41.55 C ATOM 0 H ALA A 51 12.780 9.746 -19.756 1.00 60.35 H new ATOM 0 HA ALA A 51 12.450 12.279 -18.289 1.00 31.41 H new ATOM 0 HB1 ALA A 51 10.611 12.648 -19.900 1.00 41.55 H new ATOM 0 HB2 ALA A 51 12.161 12.348 -20.723 1.00 41.55 H new ATOM 0 HB3 ALA A 51 10.940 11.057 -20.628 1.00 41.55 H new ATOM 503 N THR A 52 11.178 9.726 -17.264 1.00 61.02 N ATOM 504 CA THR A 52 10.224 9.089 -16.366 1.00 30.25 C ATOM 505 C THR A 52 10.935 8.404 -15.204 1.00 43.20 C ATOM 506 O THR A 52 12.080 7.972 -15.333 1.00 61.32 O ATOM 507 CB THR A 52 9.360 8.051 -17.107 1.00 43.21 C ATOM 508 OG1 THR A 52 10.199 7.077 -17.738 1.00 32.44 O ATOM 509 CG2 THR A 52 8.483 8.725 -18.152 1.00 30.43 C ATOM 0 H THR A 52 12.056 9.219 -17.374 1.00 61.02 H new ATOM 0 HA THR A 52 9.579 9.878 -15.980 1.00 30.25 H new ATOM 0 HB THR A 52 8.717 7.558 -16.378 1.00 43.21 H new ATOM 0 HG1 THR A 52 9.643 6.420 -18.206 1.00 32.44 H new ATOM 0 HG21 THR A 52 7.882 7.973 -18.663 1.00 30.43 H new ATOM 0 HG22 THR A 52 7.826 9.446 -17.665 1.00 30.43 H new ATOM 0 HG23 THR A 52 9.112 9.240 -18.878 1.00 30.43 H new ATOM 517 N ALA A 53 10.249 8.309 -14.070 1.00 23.42 N ATOM 518 CA ALA A 53 10.815 7.674 -12.886 1.00 62.40 C ATOM 519 C ALA A 53 11.122 6.203 -13.146 1.00 30.43 C ATOM 520 O ALA A 53 11.939 5.597 -12.454 1.00 5.42 O ATOM 521 CB ALA A 53 9.866 7.816 -11.706 1.00 12.43 C ATOM 0 H ALA A 53 9.301 8.664 -13.946 1.00 23.42 H new ATOM 0 HA ALA A 53 11.752 8.177 -12.647 1.00 62.40 H new ATOM 0 HB1 ALA A 53 10.302 7.337 -10.829 1.00 12.43 H new ATOM 0 HB2 ALA A 53 9.700 8.873 -11.498 1.00 12.43 H new ATOM 0 HB3 ALA A 53 8.915 7.340 -11.945 1.00 12.43 H new ATOM 527 N GLY A 54 10.460 5.632 -14.148 1.00 14.51 N ATOM 528 CA GLY A 54 10.675 4.236 -14.480 1.00 40.42 C ATOM 529 C GLY A 54 11.891 4.031 -15.362 1.00 12.20 C ATOM 530 O GLY A 54 12.444 2.934 -15.422 1.00 62.20 O ATOM 0 H GLY A 54 9.778 6.112 -14.736 1.00 14.51 H new ATOM 0 HA2 GLY A 54 10.795 3.662 -13.562 1.00 40.42 H new ATOM 0 HA3 GLY A 54 9.792 3.846 -14.987 1.00 40.42 H new ATOM 534 N ALA A 55 12.307 5.090 -16.050 1.00 34.15 N ATOM 535 CA ALA A 55 13.465 5.021 -16.932 1.00 74.21 C ATOM 536 C ALA A 55 14.717 5.542 -16.236 1.00 42.31 C ATOM 537 O ALA A 55 15.805 5.537 -16.810 1.00 65.05 O ATOM 538 CB ALA A 55 13.202 5.806 -18.209 1.00 24.30 C ATOM 0 H ALA A 55 11.859 6.006 -16.013 1.00 34.15 H new ATOM 0 HA ALA A 55 13.634 3.975 -17.189 1.00 74.21 H new ATOM 0 HB1 ALA A 55 14.075 5.746 -18.859 1.00 24.30 H new ATOM 0 HB2 ALA A 55 12.337 5.386 -18.723 1.00 24.30 H new ATOM 0 HB3 ALA A 55 13.005 6.849 -17.961 1.00 24.30 H new ATOM 544 N ALA A 56 14.556 5.993 -14.996 1.00 75.33 N ATOM 545 CA ALA A 56 15.674 6.516 -14.222 1.00 12.31 C ATOM 546 C ALA A 56 15.942 5.654 -12.993 1.00 44.02 C ATOM 547 O ALA A 56 17.016 5.726 -12.395 1.00 50.31 O ATOM 548 CB ALA A 56 15.402 7.956 -13.810 1.00 25.42 C ATOM 0 H ALA A 56 13.661 6.006 -14.506 1.00 75.33 H new ATOM 0 HA ALA A 56 16.563 6.491 -14.852 1.00 12.31 H new ATOM 0 HB1 ALA A 56 16.245 8.335 -13.232 1.00 25.42 H new ATOM 0 HB2 ALA A 56 15.267 8.570 -14.701 1.00 25.42 H new ATOM 0 HB3 ALA A 56 14.498 7.996 -13.202 1.00 25.42 H new ATOM 554 N ARG A 57 14.960 4.839 -12.622 1.00 2.44 N ATOM 555 CA ARG A 57 15.090 3.965 -11.463 1.00 24.44 C ATOM 556 C ARG A 57 16.390 3.168 -11.526 1.00 4.10 C ATOM 557 O ARG A 57 16.523 2.239 -12.321 1.00 71.14 O ATOM 558 CB ARG A 57 13.898 3.010 -11.381 1.00 61.32 C ATOM 559 CG ARG A 57 12.887 3.387 -10.311 1.00 1.51 C ATOM 560 CD ARG A 57 12.424 2.169 -9.527 1.00 43.40 C ATOM 561 NE ARG A 57 12.043 1.066 -10.405 1.00 25.04 N ATOM 562 CZ ARG A 57 10.929 1.053 -11.128 1.00 21.14 C ATOM 563 NH1 ARG A 57 10.091 2.079 -11.078 1.00 33.20 N ATOM 564 NH2 ARG A 57 10.652 0.012 -11.903 1.00 11.32 N ATOM 0 H ARG A 57 14.066 4.766 -13.107 1.00 2.44 H new ATOM 0 HA ARG A 57 15.109 4.589 -10.570 1.00 24.44 H new ATOM 0 HB2 ARG A 57 13.397 2.984 -12.349 1.00 61.32 H new ATOM 0 HB3 ARG A 57 14.264 2.002 -11.184 1.00 61.32 H new ATOM 0 HG2 ARG A 57 13.331 4.113 -9.629 1.00 1.51 H new ATOM 0 HG3 ARG A 57 12.027 3.870 -10.775 1.00 1.51 H new ATOM 0 HD2 ARG A 57 13.222 1.842 -8.860 1.00 43.40 H new ATOM 0 HD3 ARG A 57 11.576 2.443 -8.900 1.00 43.40 H new ATOM 0 HE ARG A 57 12.667 0.261 -10.466 1.00 25.04 H new ATOM 0 HH11 ARG A 57 10.301 2.881 -10.483 1.00 33.20 H new ATOM 0 HH12 ARG A 57 9.236 2.067 -11.634 1.00 33.20 H new ATOM 0 HH21 ARG A 57 11.295 -0.779 -11.944 1.00 11.32 H new ATOM 0 HH22 ARG A 57 9.796 0.003 -12.458 1.00 11.32 H new ATOM 578 N GLY A 58 17.348 3.540 -10.682 1.00 21.43 N ATOM 579 CA GLY A 58 18.625 2.850 -10.659 1.00 11.35 C ATOM 580 C GLY A 58 19.787 3.791 -10.409 1.00 62.04 C ATOM 581 O GLY A 58 20.770 3.419 -9.767 1.00 10.13 O ATOM 0 H GLY A 58 17.263 4.306 -10.014 1.00 21.43 H new ATOM 0 HA2 GLY A 58 18.607 2.085 -9.883 1.00 11.35 H new ATOM 0 HA3 GLY A 58 18.775 2.337 -11.609 1.00 11.35 H new ATOM 585 N LEU A 59 19.677 5.012 -10.920 1.00 4.41 N ATOM 586 CA LEU A 59 20.729 6.010 -10.751 1.00 33.31 C ATOM 587 C LEU A 59 21.107 6.158 -9.281 1.00 2.12 C ATOM 588 O LEU A 59 20.258 6.055 -8.397 1.00 73.40 O ATOM 589 CB LEU A 59 20.274 7.359 -11.311 1.00 61.40 C ATOM 590 CG LEU A 59 20.690 7.662 -12.751 1.00 1.12 C ATOM 591 CD1 LEU A 59 19.504 7.513 -13.692 1.00 5.44 C ATOM 592 CD2 LEU A 59 21.281 9.061 -12.852 1.00 22.34 C ATOM 0 H LEU A 59 18.871 5.335 -11.455 1.00 4.41 H new ATOM 0 HA LEU A 59 21.608 5.673 -11.301 1.00 33.31 H new ATOM 0 HB2 LEU A 59 19.187 7.407 -11.250 1.00 61.40 H new ATOM 0 HB3 LEU A 59 20.664 8.147 -10.668 1.00 61.40 H new ATOM 0 HG LEU A 59 21.455 6.944 -13.047 1.00 1.12 H new ATOM 0 HD11 LEU A 59 19.819 7.733 -14.712 1.00 5.44 H new ATOM 0 HD12 LEU A 59 19.125 6.492 -13.641 1.00 5.44 H new ATOM 0 HD13 LEU A 59 18.717 8.207 -13.398 1.00 5.44 H new ATOM 0 HD21 LEU A 59 21.572 9.260 -13.884 1.00 22.34 H new ATOM 0 HD22 LEU A 59 20.538 9.794 -12.537 1.00 22.34 H new ATOM 0 HD23 LEU A 59 22.157 9.133 -12.208 1.00 22.34 H new ATOM 604 N GLY A 60 22.389 6.404 -9.027 1.00 21.53 N ATOM 605 CA GLY A 60 22.857 6.565 -7.663 1.00 23.54 C ATOM 606 C GLY A 60 23.401 7.954 -7.397 1.00 3.14 C ATOM 607 O GLY A 60 23.080 8.902 -8.114 1.00 3.32 O ATOM 0 H GLY A 60 23.111 6.495 -9.741 1.00 21.53 H new ATOM 0 HA2 GLY A 60 22.037 6.361 -6.974 1.00 23.54 H new ATOM 0 HA3 GLY A 60 23.634 5.829 -7.460 1.00 23.54 H new ATOM 611 N HIS A 61 24.226 8.077 -6.362 1.00 24.15 N ATOM 612 CA HIS A 61 24.815 9.362 -6.002 1.00 24.13 C ATOM 613 C HIS A 61 25.922 9.745 -6.979 1.00 41.15 C ATOM 614 O HIS A 61 25.864 10.798 -7.614 1.00 63.54 O ATOM 615 CB HIS A 61 25.372 9.311 -4.578 1.00 55.13 C ATOM 616 CG HIS A 61 24.540 10.061 -3.583 1.00 62.24 C ATOM 617 ND1 HIS A 61 23.900 11.246 -3.878 1.00 72.25 N ATOM 618 CD2 HIS A 61 24.245 9.787 -2.291 1.00 73.12 C ATOM 619 CE1 HIS A 61 23.248 11.669 -2.810 1.00 52.24 C ATOM 620 NE2 HIS A 61 23.440 10.801 -1.833 1.00 45.54 N ATOM 0 H HIS A 61 24.502 7.303 -5.758 1.00 24.15 H new ATOM 0 HA HIS A 61 24.032 10.119 -6.052 1.00 24.13 H new ATOM 0 HB2 HIS A 61 25.449 8.270 -4.264 1.00 55.13 H new ATOM 0 HB3 HIS A 61 26.382 9.720 -4.577 1.00 55.13 H new ATOM 0 HD2 HIS A 61 24.580 8.930 -1.725 1.00 73.12 H new ATOM 0 HE1 HIS A 61 22.658 12.571 -2.746 1.00 52.24 H new ATOM 0 HE2 HIS A 61 23.053 10.872 -0.892 1.00 45.54 H new ATOM 628 N GLU A 62 26.929 8.884 -7.094 1.00 15.10 N ATOM 629 CA GLU A 62 28.049 9.135 -7.993 1.00 74.54 C ATOM 630 C GLU A 62 27.559 9.373 -9.419 1.00 10.12 C ATOM 631 O GLU A 62 28.198 10.084 -10.194 1.00 74.10 O ATOM 632 CB GLU A 62 29.025 7.957 -7.968 1.00 71.42 C ATOM 633 CG GLU A 62 30.438 8.346 -7.567 1.00 70.24 C ATOM 634 CD GLU A 62 31.324 8.638 -8.763 1.00 12.42 C ATOM 635 OE1 GLU A 62 31.205 9.742 -9.334 1.00 53.21 O ATOM 636 OE2 GLU A 62 32.137 7.763 -9.126 1.00 73.35 O ATOM 0 H GLU A 62 26.992 8.007 -6.576 1.00 15.10 H new ATOM 0 HA GLU A 62 28.564 10.032 -7.649 1.00 74.54 H new ATOM 0 HB2 GLU A 62 28.654 7.203 -7.274 1.00 71.42 H new ATOM 0 HB3 GLU A 62 29.050 7.496 -8.955 1.00 71.42 H new ATOM 0 HG2 GLU A 62 30.400 9.225 -6.924 1.00 70.24 H new ATOM 0 HG3 GLU A 62 30.880 7.541 -6.980 1.00 70.24 H new ATOM 643 N GLU A 63 26.422 8.773 -9.756 1.00 33.10 N ATOM 644 CA GLU A 63 25.847 8.919 -11.088 1.00 64.03 C ATOM 645 C GLU A 63 25.151 10.269 -11.236 1.00 22.14 C ATOM 646 O GLU A 63 25.188 10.886 -12.301 1.00 15.10 O ATOM 647 CB GLU A 63 24.855 7.788 -11.367 1.00 63.10 C ATOM 648 CG GLU A 63 24.302 7.798 -12.782 1.00 43.42 C ATOM 649 CD GLU A 63 25.369 7.536 -13.827 1.00 42.44 C ATOM 650 OE1 GLU A 63 26.402 6.925 -13.480 1.00 55.12 O ATOM 651 OE2 GLU A 63 25.172 7.943 -14.992 1.00 25.53 O ATOM 0 H GLU A 63 25.881 8.181 -9.125 1.00 33.10 H new ATOM 0 HA GLU A 63 26.659 8.867 -11.813 1.00 64.03 H new ATOM 0 HB2 GLU A 63 25.346 6.832 -11.185 1.00 63.10 H new ATOM 0 HB3 GLU A 63 24.027 7.860 -10.662 1.00 63.10 H new ATOM 0 HG2 GLU A 63 23.521 7.043 -12.868 1.00 43.42 H new ATOM 0 HG3 GLU A 63 23.835 8.763 -12.979 1.00 43.42 H new ATOM 658 N LEU A 64 24.517 10.721 -10.159 1.00 42.25 N ATOM 659 CA LEU A 64 23.811 11.998 -10.168 1.00 23.15 C ATOM 660 C LEU A 64 24.789 13.160 -10.309 1.00 63.11 C ATOM 661 O LEU A 64 24.442 14.217 -10.837 1.00 25.05 O ATOM 662 CB LEU A 64 22.993 12.159 -8.885 1.00 72.43 C ATOM 663 CG LEU A 64 21.618 11.488 -8.878 1.00 5.31 C ATOM 664 CD1 LEU A 64 21.059 11.433 -7.465 1.00 24.43 C ATOM 665 CD2 LEU A 64 20.661 12.225 -9.804 1.00 20.44 C ATOM 0 H LEU A 64 24.477 10.223 -9.270 1.00 42.25 H new ATOM 0 HA LEU A 64 23.138 12.007 -11.025 1.00 23.15 H new ATOM 0 HB2 LEU A 64 23.575 11.759 -8.054 1.00 72.43 H new ATOM 0 HB3 LEU A 64 22.857 13.224 -8.696 1.00 72.43 H new ATOM 0 HG LEU A 64 21.731 10.467 -9.242 1.00 5.31 H new ATOM 0 HD11 LEU A 64 20.081 10.953 -7.479 1.00 24.43 H new ATOM 0 HD12 LEU A 64 21.735 10.862 -6.828 1.00 24.43 H new ATOM 0 HD13 LEU A 64 20.960 12.445 -7.073 1.00 24.43 H new ATOM 0 HD21 LEU A 64 19.688 11.734 -9.787 1.00 20.44 H new ATOM 0 HD22 LEU A 64 20.553 13.257 -9.469 1.00 20.44 H new ATOM 0 HD23 LEU A 64 21.056 12.213 -10.820 1.00 20.44 H new ATOM 677 N LYS A 65 26.014 12.956 -9.836 1.00 43.35 N ATOM 678 CA LYS A 65 27.045 13.985 -9.913 1.00 21.32 C ATOM 679 C LYS A 65 27.360 14.333 -11.364 1.00 54.21 C ATOM 680 O LYS A 65 27.518 15.504 -11.710 1.00 32.41 O ATOM 681 CB LYS A 65 28.317 13.515 -9.203 1.00 32.11 C ATOM 682 CG LYS A 65 28.156 13.369 -7.700 1.00 13.24 C ATOM 683 CD LYS A 65 29.500 13.375 -6.992 1.00 1.14 C ATOM 684 CE LYS A 65 29.334 13.326 -5.480 1.00 44.34 C ATOM 685 NZ LYS A 65 29.733 14.609 -4.837 1.00 74.11 N ATOM 0 H LYS A 65 26.317 12.088 -9.395 1.00 43.35 H new ATOM 0 HA LYS A 65 26.668 14.879 -9.417 1.00 21.32 H new ATOM 0 HB2 LYS A 65 28.624 12.557 -9.622 1.00 32.11 H new ATOM 0 HB3 LYS A 65 29.120 14.224 -9.407 1.00 32.11 H new ATOM 0 HG2 LYS A 65 27.539 14.183 -7.319 1.00 13.24 H new ATOM 0 HG3 LYS A 65 27.631 12.440 -7.478 1.00 13.24 H new ATOM 0 HD2 LYS A 65 30.090 12.520 -7.322 1.00 1.14 H new ATOM 0 HD3 LYS A 65 30.055 14.271 -7.269 1.00 1.14 H new ATOM 0 HE2 LYS A 65 28.295 13.105 -5.236 1.00 44.34 H new ATOM 0 HE3 LYS A 65 29.937 12.513 -5.074 1.00 44.34 H new ATOM 0 HZ1 LYS A 65 29.606 14.536 -3.807 1.00 74.11 H new ATOM 0 HZ2 LYS A 65 30.732 14.808 -5.049 1.00 74.11 H new ATOM 0 HZ3 LYS A 65 29.141 15.381 -5.205 1.00 74.11 H new ATOM 699 N GLN A 66 27.447 13.310 -12.208 1.00 41.10 N ATOM 700 CA GLN A 66 27.742 13.510 -13.622 1.00 72.20 C ATOM 701 C GLN A 66 26.484 13.900 -14.390 1.00 54.25 C ATOM 702 O GLN A 66 26.552 14.293 -15.556 1.00 10.21 O ATOM 703 CB GLN A 66 28.347 12.240 -14.223 1.00 3.12 C ATOM 704 CG GLN A 66 29.866 12.208 -14.174 1.00 4.42 C ATOM 705 CD GLN A 66 30.440 10.904 -14.690 1.00 72.42 C ATOM 706 OE1 GLN A 66 31.183 10.218 -13.988 1.00 65.20 O ATOM 707 NE2 GLN A 66 30.096 10.553 -15.924 1.00 64.20 N ATOM 0 H GLN A 66 27.318 12.335 -11.938 1.00 41.10 H new ATOM 0 HA GLN A 66 28.464 14.323 -13.705 1.00 72.20 H new ATOM 0 HB2 GLN A 66 27.956 11.374 -13.689 1.00 3.12 H new ATOM 0 HB3 GLN A 66 28.023 12.149 -15.260 1.00 3.12 H new ATOM 0 HG2 GLN A 66 30.262 13.034 -14.765 1.00 4.42 H new ATOM 0 HG3 GLN A 66 30.196 12.364 -13.147 1.00 4.42 H new ATOM 0 HE21 GLN A 66 29.477 11.152 -16.471 1.00 64.20 H new ATOM 0 HE22 GLN A 66 30.450 9.685 -16.325 1.00 64.20 H new ATOM 716 N LEU A 67 25.336 13.789 -13.731 1.00 54.04 N ATOM 717 CA LEU A 67 24.061 14.130 -14.353 1.00 15.24 C ATOM 718 C LEU A 67 23.928 15.639 -14.530 1.00 15.44 C ATOM 719 O LEU A 67 23.184 16.111 -15.389 1.00 32.23 O ATOM 720 CB LEU A 67 22.901 13.600 -13.507 1.00 51.14 C ATOM 721 CG LEU A 67 21.914 12.678 -14.225 1.00 23.04 C ATOM 722 CD1 LEU A 67 20.751 12.327 -13.311 1.00 15.24 C ATOM 723 CD2 LEU A 67 21.412 13.328 -15.506 1.00 32.43 C ATOM 0 H LEU A 67 25.262 13.466 -12.766 1.00 54.04 H new ATOM 0 HA LEU A 67 24.028 13.663 -15.337 1.00 15.24 H new ATOM 0 HB2 LEU A 67 23.315 13.062 -12.654 1.00 51.14 H new ATOM 0 HB3 LEU A 67 22.349 14.451 -13.109 1.00 51.14 H new ATOM 0 HG LEU A 67 22.433 11.756 -14.489 1.00 23.04 H new ATOM 0 HD11 LEU A 67 20.059 11.671 -13.838 1.00 15.24 H new ATOM 0 HD12 LEU A 67 21.127 11.820 -12.423 1.00 15.24 H new ATOM 0 HD13 LEU A 67 20.232 13.239 -13.016 1.00 15.24 H new ATOM 0 HD21 LEU A 67 20.711 12.658 -16.004 1.00 32.43 H new ATOM 0 HD22 LEU A 67 20.910 14.265 -15.266 1.00 32.43 H new ATOM 0 HD23 LEU A 67 22.255 13.527 -16.168 1.00 32.43 H new ATOM 735 N GLY A 68 24.656 16.393 -13.711 1.00 71.30 N ATOM 736 CA GLY A 68 24.607 17.841 -13.795 1.00 34.33 C ATOM 737 C GLY A 68 24.251 18.486 -12.470 1.00 50.21 C ATOM 738 O GLY A 68 23.898 19.665 -12.422 1.00 5.04 O ATOM 0 H GLY A 68 25.279 16.027 -12.991 1.00 71.30 H new ATOM 0 HA2 GLY A 68 25.574 18.216 -14.130 1.00 34.33 H new ATOM 0 HA3 GLY A 68 23.874 18.134 -14.547 1.00 34.33 H new ATOM 742 N ILE A 69 24.342 17.713 -11.394 1.00 33.34 N ATOM 743 CA ILE A 69 24.026 18.216 -10.063 1.00 1.52 C ATOM 744 C ILE A 69 25.295 18.555 -9.288 1.00 41.41 C ATOM 745 O ILE A 69 26.168 17.707 -9.105 1.00 1.20 O ATOM 746 CB ILE A 69 23.202 17.196 -9.255 1.00 42.13 C ATOM 747 CG1 ILE A 69 21.973 16.755 -10.053 1.00 0.15 C ATOM 748 CG2 ILE A 69 22.788 17.790 -7.917 1.00 55.25 C ATOM 749 CD1 ILE A 69 21.106 15.754 -9.321 1.00 52.35 C ATOM 0 H ILE A 69 24.632 16.735 -11.418 1.00 33.34 H new ATOM 0 HA ILE A 69 23.434 19.121 -10.201 1.00 1.52 H new ATOM 0 HB ILE A 69 23.821 16.320 -9.064 1.00 42.13 H new ATOM 0 HG12 ILE A 69 21.374 17.632 -10.297 1.00 0.15 H new ATOM 0 HG13 ILE A 69 22.300 16.319 -10.997 1.00 0.15 H new ATOM 0 HG21 ILE A 69 22.206 17.057 -7.358 1.00 55.25 H new ATOM 0 HG22 ILE A 69 23.678 18.058 -7.347 1.00 55.25 H new ATOM 0 HG23 ILE A 69 22.183 18.681 -8.086 1.00 55.25 H new ATOM 0 HD11 ILE A 69 20.254 15.486 -9.945 1.00 52.35 H new ATOM 0 HD12 ILE A 69 21.689 14.860 -9.100 1.00 52.35 H new ATOM 0 HD13 ILE A 69 20.749 16.194 -8.390 1.00 52.35 H new ATOM 761 N SER A 70 25.389 19.801 -8.834 1.00 25.15 N ATOM 762 CA SER A 70 26.553 20.253 -8.080 1.00 12.45 C ATOM 763 C SER A 70 26.193 20.489 -6.616 1.00 2.42 C ATOM 764 O SER A 70 27.064 20.511 -5.747 1.00 24.21 O ATOM 765 CB SER A 70 27.116 21.537 -8.692 1.00 13.54 C ATOM 766 OG SER A 70 28.496 21.402 -8.982 1.00 22.44 O ATOM 0 H SER A 70 24.674 20.515 -8.975 1.00 25.15 H new ATOM 0 HA SER A 70 27.313 19.473 -8.128 1.00 12.45 H new ATOM 0 HB2 SER A 70 26.571 21.777 -9.605 1.00 13.54 H new ATOM 0 HB3 SER A 70 26.966 22.368 -8.003 1.00 13.54 H new ATOM 0 HG SER A 70 28.831 22.236 -9.374 1.00 22.44 H new ATOM 772 N ALA A 71 24.903 20.666 -6.351 1.00 51.21 N ATOM 773 CA ALA A 71 24.426 20.899 -4.993 1.00 64.33 C ATOM 774 C ALA A 71 24.160 19.582 -4.272 1.00 74.11 C ATOM 775 O ALA A 71 23.125 18.947 -4.479 1.00 60.41 O ATOM 776 CB ALA A 71 23.169 21.755 -5.015 1.00 1.34 C ATOM 0 H ALA A 71 24.169 20.653 -7.059 1.00 51.21 H new ATOM 0 HA ALA A 71 25.205 21.431 -4.446 1.00 64.33 H new ATOM 0 HB1 ALA A 71 22.824 21.921 -3.994 1.00 1.34 H new ATOM 0 HB2 ALA A 71 23.390 22.714 -5.484 1.00 1.34 H new ATOM 0 HB3 ALA A 71 22.391 21.244 -5.583 1.00 1.34 H new ATOM 782 N THR A 72 25.100 19.176 -3.424 1.00 74.43 N ATOM 783 CA THR A 72 24.967 17.933 -2.674 1.00 12.42 C ATOM 784 C THR A 72 23.632 17.874 -1.940 1.00 51.31 C ATOM 785 O THR A 72 23.039 16.806 -1.795 1.00 10.21 O ATOM 786 CB THR A 72 26.108 17.769 -1.653 1.00 25.01 C ATOM 787 OG1 THR A 72 27.375 17.884 -2.311 1.00 72.04 O ATOM 788 CG2 THR A 72 26.017 16.423 -0.951 1.00 33.34 C ATOM 0 H THR A 72 25.962 19.690 -3.239 1.00 74.43 H new ATOM 0 HA THR A 72 25.017 17.120 -3.398 1.00 12.42 H new ATOM 0 HB THR A 72 26.013 18.558 -0.907 1.00 25.01 H new ATOM 0 HG1 THR A 72 28.095 17.780 -1.654 1.00 72.04 H new ATOM 0 HG21 THR A 72 26.833 16.330 -0.235 1.00 33.34 H new ATOM 0 HG22 THR A 72 25.064 16.350 -0.427 1.00 33.34 H new ATOM 0 HG23 THR A 72 26.088 15.623 -1.688 1.00 33.34 H new ATOM 796 N GLY A 73 23.163 19.030 -1.479 1.00 42.23 N ATOM 797 CA GLY A 73 21.900 19.087 -0.766 1.00 44.34 C ATOM 798 C GLY A 73 20.731 18.639 -1.621 1.00 44.20 C ATOM 799 O GLY A 73 19.730 18.143 -1.105 1.00 15.14 O ATOM 0 H GLY A 73 23.635 19.928 -1.587 1.00 42.23 H new ATOM 0 HA2 GLY A 73 21.959 18.458 0.122 1.00 44.34 H new ATOM 0 HA3 GLY A 73 21.726 20.107 -0.423 1.00 44.34 H new ATOM 803 N HIS A 74 20.857 18.815 -2.933 1.00 3.34 N ATOM 804 CA HIS A 74 19.802 18.426 -3.861 1.00 12.20 C ATOM 805 C HIS A 74 19.896 16.941 -4.199 1.00 51.53 C ATOM 806 O HIS A 74 18.896 16.224 -4.169 1.00 23.52 O ATOM 807 CB HIS A 74 19.886 19.259 -5.140 1.00 43.14 C ATOM 808 CG HIS A 74 19.706 20.728 -4.912 1.00 4.33 C ATOM 809 ND1 HIS A 74 20.178 21.689 -5.781 1.00 61.35 N ATOM 810 CD2 HIS A 74 19.100 21.400 -3.905 1.00 24.23 C ATOM 811 CE1 HIS A 74 19.872 22.887 -5.319 1.00 14.44 C ATOM 812 NE2 HIS A 74 19.217 22.740 -4.181 1.00 32.11 N ATOM 0 H HIS A 74 21.679 19.224 -3.377 1.00 3.34 H new ATOM 0 HA HIS A 74 18.842 18.611 -3.379 1.00 12.20 H new ATOM 0 HB2 HIS A 74 20.854 19.089 -5.611 1.00 43.14 H new ATOM 0 HB3 HIS A 74 19.125 18.913 -5.840 1.00 43.14 H new ATOM 0 HD2 HIS A 74 18.615 20.963 -3.045 1.00 24.23 H new ATOM 0 HE1 HIS A 74 20.116 23.827 -5.791 1.00 14.44 H new ATOM 0 HE2 HIS A 74 18.857 23.498 -3.602 1.00 32.11 H new ATOM 820 N ARG A 75 21.103 16.488 -4.522 1.00 52.42 N ATOM 821 CA ARG A 75 21.327 15.090 -4.868 1.00 74.12 C ATOM 822 C ARG A 75 20.754 14.166 -3.797 1.00 55.51 C ATOM 823 O ARG A 75 20.028 13.219 -4.102 1.00 2.34 O ATOM 824 CB ARG A 75 22.822 14.819 -5.044 1.00 31.24 C ATOM 825 CG ARG A 75 23.147 13.956 -6.252 1.00 52.54 C ATOM 826 CD ARG A 75 24.644 13.728 -6.388 1.00 2.44 C ATOM 827 NE ARG A 75 25.395 14.980 -6.338 1.00 23.14 N ATOM 828 CZ ARG A 75 25.907 15.486 -5.221 1.00 21.40 C ATOM 829 NH1 ARG A 75 25.750 14.850 -4.068 1.00 71.33 N ATOM 830 NH2 ARG A 75 26.578 16.630 -5.256 1.00 64.31 N ATOM 0 H ARG A 75 21.941 17.069 -4.551 1.00 52.42 H new ATOM 0 HA ARG A 75 20.815 14.888 -5.809 1.00 74.12 H new ATOM 0 HB2 ARG A 75 23.347 15.770 -5.136 1.00 31.24 H new ATOM 0 HB3 ARG A 75 23.202 14.331 -4.147 1.00 31.24 H new ATOM 0 HG2 ARG A 75 22.639 12.996 -6.162 1.00 52.54 H new ATOM 0 HG3 ARG A 75 22.767 14.434 -7.155 1.00 52.54 H new ATOM 0 HD2 ARG A 75 24.984 13.069 -5.589 1.00 2.44 H new ATOM 0 HD3 ARG A 75 24.849 13.220 -7.330 1.00 2.44 H new ATOM 0 HE ARG A 75 25.534 15.494 -7.208 1.00 23.14 H new ATOM 0 HH11 ARG A 75 25.235 13.970 -4.037 1.00 71.33 H new ATOM 0 HH12 ARG A 75 26.144 15.241 -3.212 1.00 71.33 H new ATOM 0 HH21 ARG A 75 26.701 17.122 -6.141 1.00 64.31 H new ATOM 0 HH22 ARG A 75 26.971 17.017 -4.398 1.00 64.31 H new ATOM 844 N LYS A 76 21.084 14.448 -2.542 1.00 4.55 N ATOM 845 CA LYS A 76 20.603 13.645 -1.424 1.00 61.11 C ATOM 846 C LYS A 76 19.089 13.763 -1.282 1.00 30.34 C ATOM 847 O LYS A 76 18.447 12.914 -0.662 1.00 53.43 O ATOM 848 CB LYS A 76 21.284 14.082 -0.125 1.00 33.52 C ATOM 849 CG LYS A 76 22.799 13.980 -0.168 1.00 14.50 C ATOM 850 CD LYS A 76 23.439 14.694 1.011 1.00 51.22 C ATOM 851 CE LYS A 76 22.992 14.095 2.335 1.00 32.52 C ATOM 852 NZ LYS A 76 24.140 13.558 3.117 1.00 1.10 N ATOM 0 H LYS A 76 21.684 15.228 -2.273 1.00 4.55 H new ATOM 0 HA LYS A 76 20.851 12.603 -1.624 1.00 61.11 H new ATOM 0 HB2 LYS A 76 21.004 15.112 0.093 1.00 33.52 H new ATOM 0 HB3 LYS A 76 20.910 13.469 0.695 1.00 33.52 H new ATOM 0 HG2 LYS A 76 23.094 12.931 -0.163 1.00 14.50 H new ATOM 0 HG3 LYS A 76 23.167 14.411 -1.099 1.00 14.50 H new ATOM 0 HD2 LYS A 76 24.524 14.631 0.930 1.00 51.22 H new ATOM 0 HD3 LYS A 76 23.178 15.752 0.982 1.00 51.22 H new ATOM 0 HE2 LYS A 76 22.477 14.855 2.922 1.00 32.52 H new ATOM 0 HE3 LYS A 76 22.274 13.296 2.148 1.00 32.52 H new ATOM 0 HZ1 LYS A 76 23.793 13.159 4.013 1.00 1.10 H new ATOM 0 HZ2 LYS A 76 24.617 12.815 2.568 1.00 1.10 H new ATOM 0 HZ3 LYS A 76 24.813 14.325 3.318 1.00 1.10 H new ATOM 866 N ARG A 77 18.525 14.818 -1.860 1.00 1.12 N ATOM 867 CA ARG A 77 17.086 15.046 -1.797 1.00 64.21 C ATOM 868 C ARG A 77 16.352 14.167 -2.805 1.00 64.33 C ATOM 869 O ARG A 77 15.159 13.900 -2.658 1.00 24.42 O ATOM 870 CB ARG A 77 16.770 16.519 -2.063 1.00 34.32 C ATOM 871 CG ARG A 77 15.344 16.909 -1.707 1.00 63.23 C ATOM 872 CD ARG A 77 15.014 18.312 -2.191 1.00 12.21 C ATOM 873 NE ARG A 77 14.232 19.059 -1.209 1.00 52.34 N ATOM 874 CZ ARG A 77 14.722 19.489 -0.052 1.00 44.43 C ATOM 875 NH1 ARG A 77 15.987 19.248 0.266 1.00 14.02 N ATOM 876 NH2 ARG A 77 13.948 20.163 0.789 1.00 61.13 N ATOM 0 H ARG A 77 19.042 15.529 -2.377 1.00 1.12 H new ATOM 0 HA ARG A 77 16.745 14.783 -0.796 1.00 64.21 H new ATOM 0 HB2 ARG A 77 17.461 17.139 -1.492 1.00 34.32 H new ATOM 0 HB3 ARG A 77 16.945 16.735 -3.117 1.00 34.32 H new ATOM 0 HG2 ARG A 77 14.649 16.197 -2.151 1.00 63.23 H new ATOM 0 HG3 ARG A 77 15.209 16.854 -0.627 1.00 63.23 H new ATOM 0 HD2 ARG A 77 15.938 18.849 -2.403 1.00 12.21 H new ATOM 0 HD3 ARG A 77 14.459 18.252 -3.127 1.00 12.21 H new ATOM 0 HE ARG A 77 13.256 19.262 -1.424 1.00 52.34 H new ATOM 0 HH11 ARG A 77 16.585 18.732 -0.379 1.00 14.02 H new ATOM 0 HH12 ARG A 77 16.361 19.579 1.155 1.00 14.02 H new ATOM 0 HH21 ARG A 77 12.975 20.352 0.547 1.00 61.13 H new ATOM 0 HH22 ARG A 77 14.326 20.493 1.677 1.00 61.13 H new ATOM 890 N ILE A 78 17.073 13.721 -3.829 1.00 30.12 N ATOM 891 CA ILE A 78 16.490 12.872 -4.860 1.00 63.14 C ATOM 892 C ILE A 78 16.521 11.404 -4.447 1.00 1.51 C ATOM 893 O ILE A 78 15.484 10.742 -4.390 1.00 41.10 O ATOM 894 CB ILE A 78 17.228 13.031 -6.203 1.00 74.12 C ATOM 895 CG1 ILE A 78 17.449 14.512 -6.516 1.00 54.23 C ATOM 896 CG2 ILE A 78 16.444 12.359 -7.321 1.00 31.24 C ATOM 897 CD1 ILE A 78 16.180 15.335 -6.472 1.00 21.11 C ATOM 0 H ILE A 78 18.061 13.934 -3.966 1.00 30.12 H new ATOM 0 HA ILE A 78 15.455 13.190 -4.983 1.00 63.14 H new ATOM 0 HB ILE A 78 18.201 12.546 -6.126 1.00 74.12 H new ATOM 0 HG12 ILE A 78 18.164 14.923 -5.803 1.00 54.23 H new ATOM 0 HG13 ILE A 78 17.897 14.603 -7.505 1.00 54.23 H new ATOM 0 HG21 ILE A 78 16.978 12.480 -8.263 1.00 31.24 H new ATOM 0 HG22 ILE A 78 16.333 11.297 -7.100 1.00 31.24 H new ATOM 0 HG23 ILE A 78 15.459 12.818 -7.401 1.00 31.24 H new ATOM 0 HD11 ILE A 78 16.412 16.374 -6.704 1.00 21.11 H new ATOM 0 HD12 ILE A 78 15.471 14.950 -7.205 1.00 21.11 H new ATOM 0 HD13 ILE A 78 15.742 15.275 -5.476 1.00 21.11 H new ATOM 909 N LEU A 79 17.716 10.902 -4.157 1.00 43.33 N ATOM 910 CA LEU A 79 17.883 9.513 -3.746 1.00 61.54 C ATOM 911 C LEU A 79 16.987 9.185 -2.556 1.00 52.24 C ATOM 912 O LEU A 79 16.428 8.092 -2.470 1.00 74.21 O ATOM 913 CB LEU A 79 19.345 9.238 -3.389 1.00 71.32 C ATOM 914 CG LEU A 79 20.296 9.027 -4.568 1.00 74.41 C ATOM 915 CD1 LEU A 79 21.705 8.741 -4.073 1.00 32.42 C ATOM 916 CD2 LEU A 79 19.801 7.895 -5.456 1.00 75.44 C ATOM 0 H LEU A 79 18.584 11.436 -4.199 1.00 43.33 H new ATOM 0 HA LEU A 79 17.593 8.876 -4.582 1.00 61.54 H new ATOM 0 HB2 LEU A 79 19.716 10.072 -2.794 1.00 71.32 H new ATOM 0 HB3 LEU A 79 19.383 8.352 -2.755 1.00 71.32 H new ATOM 0 HG LEU A 79 20.320 9.942 -5.159 1.00 74.41 H new ATOM 0 HD11 LEU A 79 22.367 8.594 -4.926 1.00 32.42 H new ATOM 0 HD12 LEU A 79 22.060 9.583 -3.479 1.00 32.42 H new ATOM 0 HD13 LEU A 79 21.699 7.841 -3.458 1.00 32.42 H new ATOM 0 HD21 LEU A 79 20.490 7.759 -6.290 1.00 75.44 H new ATOM 0 HD22 LEU A 79 19.747 6.974 -4.875 1.00 75.44 H new ATOM 0 HD23 LEU A 79 18.811 8.140 -5.840 1.00 75.44 H new ATOM 928 N ARG A 80 16.853 10.141 -1.642 1.00 63.43 N ATOM 929 CA ARG A 80 16.024 9.954 -0.458 1.00 10.22 C ATOM 930 C ARG A 80 14.580 9.654 -0.847 1.00 75.43 C ATOM 931 O ARG A 80 13.819 9.086 -0.062 1.00 53.22 O ATOM 932 CB ARG A 80 16.076 11.200 0.428 1.00 13.14 C ATOM 933 CG ARG A 80 15.211 11.098 1.674 1.00 24.54 C ATOM 934 CD ARG A 80 15.874 11.767 2.868 1.00 15.34 C ATOM 935 NE ARG A 80 15.352 13.112 3.100 1.00 24.33 N ATOM 936 CZ ARG A 80 15.534 13.785 4.231 1.00 55.11 C ATOM 937 NH1 ARG A 80 16.220 13.242 5.227 1.00 15.22 N ATOM 938 NH2 ARG A 80 15.028 15.005 4.366 1.00 23.44 N ATOM 0 H ARG A 80 17.308 11.052 -1.699 1.00 63.43 H new ATOM 0 HA ARG A 80 16.416 9.103 0.099 1.00 10.22 H new ATOM 0 HB2 ARG A 80 17.109 11.380 0.727 1.00 13.14 H new ATOM 0 HB3 ARG A 80 15.758 12.064 -0.155 1.00 13.14 H new ATOM 0 HG2 ARG A 80 14.243 11.563 1.486 1.00 24.54 H new ATOM 0 HG3 ARG A 80 15.021 10.049 1.902 1.00 24.54 H new ATOM 0 HD2 ARG A 80 15.717 11.158 3.758 1.00 15.34 H new ATOM 0 HD3 ARG A 80 16.950 11.819 2.703 1.00 15.34 H new ATOM 0 HE ARG A 80 14.819 13.558 2.353 1.00 24.33 H new ATOM 0 HH11 ARG A 80 16.610 12.305 5.126 1.00 15.22 H new ATOM 0 HH12 ARG A 80 16.358 13.761 6.094 1.00 15.22 H new ATOM 0 HH21 ARG A 80 14.500 15.425 3.602 1.00 23.44 H new ATOM 0 HH22 ARG A 80 15.168 15.522 5.234 1.00 23.44 H new ATOM 952 N LEU A 81 14.208 10.038 -2.063 1.00 61.14 N ATOM 953 CA LEU A 81 12.855 9.810 -2.558 1.00 14.23 C ATOM 954 C LEU A 81 12.776 8.510 -3.351 1.00 62.12 C ATOM 955 O LEU A 81 11.753 7.824 -3.341 1.00 11.33 O ATOM 956 CB LEU A 81 12.406 10.982 -3.432 1.00 51.51 C ATOM 957 CG LEU A 81 10.948 10.958 -3.891 1.00 74.32 C ATOM 958 CD1 LEU A 81 10.071 11.744 -2.928 1.00 64.52 C ATOM 959 CD2 LEU A 81 10.823 11.513 -5.303 1.00 23.05 C ATOM 0 H LEU A 81 14.825 10.509 -2.725 1.00 61.14 H new ATOM 0 HA LEU A 81 12.190 9.730 -1.698 1.00 14.23 H new ATOM 0 HB2 LEU A 81 12.577 11.907 -2.881 1.00 51.51 H new ATOM 0 HB3 LEU A 81 13.043 11.015 -4.316 1.00 51.51 H new ATOM 0 HG LEU A 81 10.607 9.923 -3.898 1.00 74.32 H new ATOM 0 HD11 LEU A 81 9.037 11.715 -3.272 1.00 64.52 H new ATOM 0 HD12 LEU A 81 10.135 11.302 -1.934 1.00 64.52 H new ATOM 0 HD13 LEU A 81 10.411 12.779 -2.888 1.00 64.52 H new ATOM 0 HD21 LEU A 81 9.778 11.488 -5.613 1.00 23.05 H new ATOM 0 HD22 LEU A 81 11.183 12.542 -5.323 1.00 23.05 H new ATOM 0 HD23 LEU A 81 11.418 10.907 -5.986 1.00 23.05 H new ATOM 971 N LEU A 82 13.864 8.175 -4.037 1.00 34.02 N ATOM 972 CA LEU A 82 13.919 6.955 -4.835 1.00 25.14 C ATOM 973 C LEU A 82 13.671 5.725 -3.967 1.00 41.20 C ATOM 974 O LEU A 82 13.006 4.780 -4.390 1.00 53.31 O ATOM 975 CB LEU A 82 15.278 6.838 -5.529 1.00 34.44 C ATOM 976 CG LEU A 82 15.268 6.203 -6.920 1.00 31.13 C ATOM 977 CD1 LEU A 82 16.626 6.358 -7.587 1.00 31.24 C ATOM 978 CD2 LEU A 82 14.879 4.734 -6.833 1.00 54.31 C ATOM 0 H LEU A 82 14.719 8.731 -4.056 1.00 34.02 H new ATOM 0 HA LEU A 82 13.135 7.008 -5.590 1.00 25.14 H new ATOM 0 HB2 LEU A 82 15.709 7.836 -5.610 1.00 34.44 H new ATOM 0 HB3 LEU A 82 15.941 6.255 -4.890 1.00 34.44 H new ATOM 0 HG LEU A 82 14.526 6.719 -7.529 1.00 31.13 H new ATOM 0 HD11 LEU A 82 16.600 5.900 -8.576 1.00 31.24 H new ATOM 0 HD12 LEU A 82 16.865 7.417 -7.684 1.00 31.24 H new ATOM 0 HD13 LEU A 82 17.387 5.868 -6.980 1.00 31.24 H new ATOM 0 HD21 LEU A 82 14.877 4.298 -7.832 1.00 54.31 H new ATOM 0 HD22 LEU A 82 15.597 4.204 -6.207 1.00 54.31 H new ATOM 0 HD23 LEU A 82 13.884 4.646 -6.397 1.00 54.31 H new ATOM 990 N GLN A 83 14.209 5.746 -2.752 1.00 14.43 N ATOM 991 CA GLN A 83 14.043 4.633 -1.824 1.00 44.43 C ATOM 992 C GLN A 83 12.580 4.466 -1.430 1.00 73.33 C ATOM 993 O GLN A 83 12.030 3.365 -1.494 1.00 1.43 O ATOM 994 CB GLN A 83 14.898 4.852 -0.575 1.00 24.21 C ATOM 995 CG GLN A 83 16.358 4.472 -0.763 1.00 4.23 C ATOM 996 CD GLN A 83 17.279 5.201 0.196 1.00 31.25 C ATOM 997 OE1 GLN A 83 16.829 5.791 1.179 1.00 41.52 O ATOM 998 NE2 GLN A 83 18.576 5.163 -0.084 1.00 24.44 N ATOM 0 H GLN A 83 14.763 6.521 -2.387 1.00 14.43 H new ATOM 0 HA GLN A 83 14.371 3.723 -2.326 1.00 44.43 H new ATOM 0 HB2 GLN A 83 14.839 5.901 -0.284 1.00 24.21 H new ATOM 0 HB3 GLN A 83 14.482 4.269 0.247 1.00 24.21 H new ATOM 0 HG2 GLN A 83 16.471 3.397 -0.622 1.00 4.23 H new ATOM 0 HG3 GLN A 83 16.658 4.693 -1.787 1.00 4.23 H new ATOM 0 HE21 GLN A 83 18.905 4.662 -0.909 1.00 24.44 H new ATOM 0 HE22 GLN A 83 19.244 5.635 0.526 1.00 24.44 H new