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) USER MOD Single : A 35 THR OG1 : rot -103:sc= 1.25 USER MOD Single : A 37 HIS : no HD1:sc=-0.00239 X(o=-0.0024,f=0) USER MOD Single : A 40 GLN : amide:sc= 0 K(o=0,f=-0.94) USER MOD Single : A 41 TYR OH : rot 165:sc= -1.02 USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 HIS : no HD1:sc= -2.04 K(o=-2,f=-3.1!) USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 61 HIS : no HD1:sc= -3.28! K(o=-3.3!,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 K(o=0,f=-1) USER MOD Single : A 70 SER OG : rot 180:sc= 0 USER MOD Single : A 72 THR OG1 : rot 180:sc= 0.138 USER MOD Single : A 74 HIS : no HD1:sc= -0.379 K(o=-0.38,f=-1.4) USER MOD Single : A 76 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 83 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 69 N GLN A 25 4.983 4.824 -14.823 1.00 34.44 N ATOM 70 CA GLN A 25 6.135 5.193 -15.636 1.00 54.25 C ATOM 71 C GLN A 25 5.974 6.601 -16.200 1.00 54.13 C ATOM 72 O GLN A 25 6.958 7.299 -16.443 1.00 41.41 O ATOM 73 CB GLN A 25 6.321 4.192 -16.778 1.00 4.21 C ATOM 74 CG GLN A 25 5.170 4.180 -17.771 1.00 23.22 C ATOM 75 CD GLN A 25 4.732 2.776 -18.138 1.00 54.03 C ATOM 76 OE1 GLN A 25 4.011 2.121 -17.385 1.00 14.20 O ATOM 77 NE2 GLN A 25 5.165 2.306 -19.302 1.00 24.41 N ATOM 0 HA GLN A 25 7.019 5.175 -14.999 1.00 54.25 H new ATOM 0 HB2 GLN A 25 7.244 4.426 -17.308 1.00 4.21 H new ATOM 0 HB3 GLN A 25 6.438 3.193 -16.359 1.00 4.21 H new ATOM 0 HG2 GLN A 25 4.324 4.722 -17.348 1.00 23.22 H new ATOM 0 HG3 GLN A 25 5.469 4.711 -18.675 1.00 23.22 H new ATOM 0 HE21 GLN A 25 5.761 2.883 -19.895 1.00 24.41 H new ATOM 0 HE22 GLN A 25 4.901 1.368 -19.603 1.00 24.41 H new ATOM 86 N ASP A 26 4.727 7.011 -16.406 1.00 41.45 N ATOM 87 CA ASP A 26 4.437 8.337 -16.941 1.00 70.33 C ATOM 88 C ASP A 26 4.289 9.356 -15.816 1.00 43.32 C ATOM 89 O ASP A 26 3.326 10.124 -15.782 1.00 25.21 O ATOM 90 CB ASP A 26 3.162 8.302 -17.785 1.00 71.42 C ATOM 91 CG ASP A 26 3.201 9.290 -18.934 1.00 72.44 C ATOM 92 OD1 ASP A 26 3.786 8.954 -19.986 1.00 13.41 O ATOM 93 OD2 ASP A 26 2.646 10.398 -18.783 1.00 33.33 O ATOM 0 H ASP A 26 3.901 6.445 -16.211 1.00 41.45 H new ATOM 0 HA ASP A 26 5.273 8.638 -17.572 1.00 70.33 H new ATOM 0 HB2 ASP A 26 3.018 7.296 -18.179 1.00 71.42 H new ATOM 0 HB3 ASP A 26 2.303 8.521 -17.150 1.00 71.42 H new ATOM 98 N LEU A 27 5.248 9.358 -14.897 1.00 2.21 N ATOM 99 CA LEU A 27 5.225 10.283 -13.769 1.00 31.11 C ATOM 100 C LEU A 27 6.229 11.414 -13.971 1.00 35.42 C ATOM 101 O LEU A 27 7.435 11.180 -14.044 1.00 1.41 O ATOM 102 CB LEU A 27 5.532 9.539 -12.468 1.00 2.21 C ATOM 103 CG LEU A 27 5.829 10.413 -11.249 1.00 41.41 C ATOM 104 CD1 LEU A 27 4.726 10.275 -10.211 1.00 61.42 C ATOM 105 CD2 LEU A 27 7.179 10.049 -10.648 1.00 13.53 C ATOM 0 H LEU A 27 6.051 8.730 -14.911 1.00 2.21 H new ATOM 0 HA LEU A 27 4.227 10.716 -13.706 1.00 31.11 H new ATOM 0 HB2 LEU A 27 4.684 8.897 -12.231 1.00 2.21 H new ATOM 0 HB3 LEU A 27 6.388 8.886 -12.639 1.00 2.21 H new ATOM 0 HG LEU A 27 5.866 11.453 -11.572 1.00 41.41 H new ATOM 0 HD11 LEU A 27 4.955 10.904 -9.351 1.00 61.42 H new ATOM 0 HD12 LEU A 27 3.776 10.586 -10.646 1.00 61.42 H new ATOM 0 HD13 LEU A 27 4.655 9.235 -9.891 1.00 61.42 H new ATOM 0 HD21 LEU A 27 7.374 10.681 -9.782 1.00 13.53 H new ATOM 0 HD22 LEU A 27 7.170 9.003 -10.340 1.00 13.53 H new ATOM 0 HD23 LEU A 27 7.961 10.201 -11.392 1.00 13.53 H new ATOM 117 N ASP A 28 5.722 12.639 -14.058 1.00 70.51 N ATOM 118 CA ASP A 28 6.574 13.807 -14.248 1.00 61.41 C ATOM 119 C ASP A 28 7.761 13.775 -13.291 1.00 23.43 C ATOM 120 O ASP A 28 7.605 13.495 -12.102 1.00 12.33 O ATOM 121 CB ASP A 28 5.770 15.091 -14.040 1.00 73.30 C ATOM 122 CG ASP A 28 6.211 16.207 -14.966 1.00 71.22 C ATOM 123 OD1 ASP A 28 7.187 16.908 -14.627 1.00 32.12 O ATOM 124 OD2 ASP A 28 5.580 16.380 -16.030 1.00 72.11 O ATOM 0 H ASP A 28 4.725 12.849 -14.000 1.00 70.51 H new ATOM 0 HA ASP A 28 6.953 13.787 -15.270 1.00 61.41 H new ATOM 0 HB2 ASP A 28 4.712 14.884 -14.203 1.00 73.30 H new ATOM 0 HB3 ASP A 28 5.875 15.418 -13.006 1.00 73.30 H new ATOM 129 N ILE A 29 8.947 14.061 -13.817 1.00 42.11 N ATOM 130 CA ILE A 29 10.160 14.065 -13.009 1.00 3.00 C ATOM 131 C ILE A 29 10.048 15.053 -11.853 1.00 52.42 C ATOM 132 O ILE A 29 10.769 14.949 -10.861 1.00 74.23 O ATOM 133 CB ILE A 29 11.398 14.419 -13.854 1.00 4.22 C ATOM 134 CG1 ILE A 29 12.670 14.292 -13.013 1.00 22.03 C ATOM 135 CG2 ILE A 29 11.269 15.826 -14.419 1.00 62.31 C ATOM 136 CD1 ILE A 29 12.859 12.919 -12.407 1.00 22.20 C ATOM 0 H ILE A 29 9.094 14.293 -14.799 1.00 42.11 H new ATOM 0 HA ILE A 29 10.277 13.057 -12.612 1.00 3.00 H new ATOM 0 HB ILE A 29 11.464 13.718 -14.686 1.00 4.22 H new ATOM 0 HG12 ILE A 29 13.533 14.527 -13.636 1.00 22.03 H new ATOM 0 HG13 ILE A 29 12.643 15.033 -12.214 1.00 22.03 H new ATOM 0 HG21 ILE A 29 12.152 16.062 -15.014 1.00 62.31 H new ATOM 0 HG22 ILE A 29 10.381 15.885 -15.048 1.00 62.31 H new ATOM 0 HG23 ILE A 29 11.182 16.540 -13.600 1.00 62.31 H new ATOM 0 HD11 ILE A 29 13.780 12.902 -11.825 1.00 22.20 H new ATOM 0 HD12 ILE A 29 12.015 12.689 -11.757 1.00 22.20 H new ATOM 0 HD13 ILE A 29 12.919 12.176 -13.202 1.00 22.20 H new ATOM 148 N ALA A 30 9.137 16.012 -11.988 1.00 60.20 N ATOM 149 CA ALA A 30 8.927 17.017 -10.953 1.00 71.15 C ATOM 150 C ALA A 30 8.167 16.433 -9.767 1.00 52.23 C ATOM 151 O ALA A 30 8.408 16.805 -8.619 1.00 15.52 O ATOM 152 CB ALA A 30 8.180 18.214 -11.524 1.00 62.51 C ATOM 0 H ALA A 30 8.533 16.114 -12.804 1.00 60.20 H new ATOM 0 HA ALA A 30 9.903 17.347 -10.598 1.00 71.15 H new ATOM 0 HB1 ALA A 30 8.030 18.957 -10.740 1.00 62.51 H new ATOM 0 HB2 ALA A 30 8.762 18.654 -12.334 1.00 62.51 H new ATOM 0 HB3 ALA A 30 7.212 17.890 -11.907 1.00 62.51 H new ATOM 158 N VAL A 31 7.247 15.517 -10.053 1.00 23.43 N ATOM 159 CA VAL A 31 6.452 14.881 -9.009 1.00 51.01 C ATOM 160 C VAL A 31 7.278 13.863 -8.232 1.00 22.43 C ATOM 161 O VAL A 31 6.977 13.555 -7.078 1.00 63.35 O ATOM 162 CB VAL A 31 5.213 14.179 -9.597 1.00 11.54 C ATOM 163 CG1 VAL A 31 4.477 13.402 -8.516 1.00 53.11 C ATOM 164 CG2 VAL A 31 4.291 15.193 -10.258 1.00 31.21 C ATOM 0 H VAL A 31 7.034 15.199 -10.998 1.00 23.43 H new ATOM 0 HA VAL A 31 6.127 15.672 -8.333 1.00 51.01 H new ATOM 0 HB VAL A 31 5.543 13.472 -10.358 1.00 11.54 H new ATOM 0 HG11 VAL A 31 3.605 12.913 -8.950 1.00 53.11 H new ATOM 0 HG12 VAL A 31 5.142 12.649 -8.092 1.00 53.11 H new ATOM 0 HG13 VAL A 31 4.156 14.086 -7.731 1.00 53.11 H new ATOM 0 HG21 VAL A 31 3.421 14.680 -10.668 1.00 31.21 H new ATOM 0 HG22 VAL A 31 3.966 15.925 -9.519 1.00 31.21 H new ATOM 0 HG23 VAL A 31 4.825 15.701 -11.061 1.00 31.21 H new ATOM 174 N TRP A 32 8.320 13.344 -8.871 1.00 24.25 N ATOM 175 CA TRP A 32 9.191 12.359 -8.238 1.00 45.43 C ATOM 176 C TRP A 32 10.126 13.025 -7.234 1.00 63.13 C ATOM 177 O TRP A 32 10.183 12.631 -6.068 1.00 51.44 O ATOM 178 CB TRP A 32 10.007 11.615 -9.297 1.00 34.21 C ATOM 179 CG TRP A 32 10.720 10.411 -8.759 1.00 53.14 C ATOM 180 CD1 TRP A 32 10.151 9.313 -8.180 1.00 64.42 C ATOM 181 CD2 TRP A 32 12.134 10.186 -8.750 1.00 14.03 C ATOM 182 NE1 TRP A 32 11.127 8.418 -7.811 1.00 40.10 N ATOM 183 CE2 TRP A 32 12.351 8.930 -8.150 1.00 44.03 C ATOM 184 CE3 TRP A 32 13.237 10.922 -9.191 1.00 35.01 C ATOM 185 CZ2 TRP A 32 13.627 8.397 -7.981 1.00 53.50 C ATOM 186 CZ3 TRP A 32 14.502 10.392 -9.022 1.00 14.21 C ATOM 187 CH2 TRP A 32 14.688 9.140 -8.422 1.00 64.31 C ATOM 0 H TRP A 32 8.583 13.588 -9.826 1.00 24.25 H new ATOM 0 HA TRP A 32 8.564 11.645 -7.704 1.00 45.43 H new ATOM 0 HB2 TRP A 32 9.344 11.305 -10.105 1.00 34.21 H new ATOM 0 HB3 TRP A 32 10.738 12.299 -9.729 1.00 34.21 H new ATOM 0 HD1 TRP A 32 9.091 9.169 -8.034 1.00 64.42 H new ATOM 0 HE1 TRP A 32 10.966 7.518 -7.358 1.00 40.10 H new ATOM 0 HE3 TRP A 32 13.103 11.888 -9.656 1.00 35.01 H new ATOM 0 HZ2 TRP A 32 13.773 7.432 -7.519 1.00 53.50 H new ATOM 0 HZ3 TRP A 32 15.362 10.953 -9.358 1.00 14.21 H new ATOM 0 HH2 TRP A 32 15.690 8.753 -8.305 1.00 64.31 H new ATOM 198 N LEU A 33 10.858 14.034 -7.693 1.00 11.42 N ATOM 199 CA LEU A 33 11.791 14.755 -6.834 1.00 12.33 C ATOM 200 C LEU A 33 11.044 15.586 -5.795 1.00 30.21 C ATOM 201 O LEU A 33 11.590 15.920 -4.744 1.00 32.22 O ATOM 202 CB LEU A 33 12.693 15.660 -7.674 1.00 4.41 C ATOM 203 CG LEU A 33 13.890 14.982 -8.342 1.00 32.42 C ATOM 204 CD1 LEU A 33 14.128 15.562 -9.727 1.00 72.23 C ATOM 205 CD2 LEU A 33 15.135 15.127 -7.480 1.00 3.14 C ATOM 0 H LEU A 33 10.824 14.371 -8.655 1.00 11.42 H new ATOM 0 HA LEU A 33 12.406 14.022 -6.312 1.00 12.33 H new ATOM 0 HB2 LEU A 33 12.085 16.126 -8.450 1.00 4.41 H new ATOM 0 HB3 LEU A 33 13.065 16.462 -7.036 1.00 4.41 H new ATOM 0 HG LEU A 33 13.668 13.920 -8.449 1.00 32.42 H new ATOM 0 HD11 LEU A 33 14.984 15.067 -10.187 1.00 72.23 H new ATOM 0 HD12 LEU A 33 13.243 15.405 -10.344 1.00 72.23 H new ATOM 0 HD13 LEU A 33 14.328 16.630 -9.645 1.00 72.23 H new ATOM 0 HD21 LEU A 33 15.977 14.639 -7.971 1.00 3.14 H new ATOM 0 HD22 LEU A 33 15.360 16.184 -7.341 1.00 3.14 H new ATOM 0 HD23 LEU A 33 14.962 14.662 -6.509 1.00 3.14 H new ATOM 217 N ALA A 34 9.792 15.914 -6.096 1.00 72.21 N ATOM 218 CA ALA A 34 8.969 16.701 -5.187 1.00 14.32 C ATOM 219 C ALA A 34 8.747 15.965 -3.870 1.00 73.10 C ATOM 220 O ALA A 34 8.351 16.565 -2.870 1.00 22.43 O ATOM 221 CB ALA A 34 7.635 17.036 -5.838 1.00 72.20 C ATOM 0 H ALA A 34 9.326 15.647 -6.963 1.00 72.21 H new ATOM 0 HA ALA A 34 9.498 17.629 -4.970 1.00 14.32 H new ATOM 0 HB1 ALA A 34 7.031 17.624 -5.147 1.00 72.20 H new ATOM 0 HB2 ALA A 34 7.808 17.610 -6.748 1.00 72.20 H new ATOM 0 HB3 ALA A 34 7.109 16.114 -6.085 1.00 72.20 H new ATOM 227 N THR A 35 9.003 14.660 -3.876 1.00 50.42 N ATOM 228 CA THR A 35 8.829 13.842 -2.683 1.00 64.30 C ATOM 229 C THR A 35 9.853 14.205 -1.614 1.00 22.45 C ATOM 230 O THR A 35 9.603 14.041 -0.419 1.00 60.03 O ATOM 231 CB THR A 35 8.953 12.341 -3.008 1.00 45.23 C ATOM 232 OG1 THR A 35 10.279 12.046 -3.462 1.00 42.43 O ATOM 233 CG2 THR A 35 7.945 11.933 -4.072 1.00 23.23 C ATOM 0 H THR A 35 9.332 14.148 -4.694 1.00 50.42 H new ATOM 0 HA THR A 35 7.826 14.043 -2.305 1.00 64.30 H new ATOM 0 HB THR A 35 8.747 11.776 -2.099 1.00 45.23 H new ATOM 0 HG1 THR A 35 10.274 11.934 -4.436 1.00 42.43 H new ATOM 0 HG21 THR A 35 8.051 10.869 -4.285 1.00 23.23 H new ATOM 0 HG22 THR A 35 6.936 12.132 -3.712 1.00 23.23 H new ATOM 0 HG23 THR A 35 8.125 12.505 -4.982 1.00 23.23 H new ATOM 241 N VAL A 36 11.008 14.699 -2.049 1.00 74.14 N ATOM 242 CA VAL A 36 12.069 15.087 -1.129 1.00 4.04 C ATOM 243 C VAL A 36 12.290 16.595 -1.149 1.00 3.31 C ATOM 244 O VAL A 36 13.313 17.090 -0.674 1.00 42.44 O ATOM 245 CB VAL A 36 13.395 14.381 -1.470 1.00 73.53 C ATOM 246 CG1 VAL A 36 13.275 12.881 -1.242 1.00 41.41 C ATOM 247 CG2 VAL A 36 13.803 14.679 -2.905 1.00 75.11 C ATOM 0 H VAL A 36 11.232 14.840 -3.034 1.00 74.14 H new ATOM 0 HA VAL A 36 11.750 14.782 -0.132 1.00 4.04 H new ATOM 0 HB VAL A 36 14.172 14.764 -0.808 1.00 73.53 H new ATOM 0 HG11 VAL A 36 14.221 12.399 -1.488 1.00 41.41 H new ATOM 0 HG12 VAL A 36 13.031 12.690 -0.197 1.00 41.41 H new ATOM 0 HG13 VAL A 36 12.486 12.478 -1.878 1.00 41.41 H new ATOM 0 HG21 VAL A 36 14.742 14.172 -3.129 1.00 75.11 H new ATOM 0 HG22 VAL A 36 13.028 14.324 -3.585 1.00 75.11 H new ATOM 0 HG23 VAL A 36 13.932 15.754 -3.031 1.00 75.11 H new ATOM 257 N HIS A 37 11.324 17.322 -1.701 1.00 50.13 N ATOM 258 CA HIS A 37 11.412 18.776 -1.783 1.00 21.23 C ATOM 259 C HIS A 37 12.580 19.201 -2.667 1.00 63.44 C ATOM 260 O HIS A 37 13.315 20.133 -2.338 1.00 71.03 O ATOM 261 CB HIS A 37 11.570 19.377 -0.386 1.00 10.21 C ATOM 262 CG HIS A 37 11.029 20.769 -0.268 1.00 63.04 C ATOM 263 ND1 HIS A 37 10.649 21.330 0.932 1.00 32.35 N ATOM 264 CD2 HIS A 37 10.808 21.715 -1.211 1.00 12.23 C ATOM 265 CE1 HIS A 37 10.215 22.560 0.724 1.00 61.14 C ATOM 266 NE2 HIS A 37 10.302 22.818 -0.569 1.00 14.53 N ATOM 0 H HIS A 37 10.471 16.928 -2.098 1.00 50.13 H new ATOM 0 HA HIS A 37 10.489 19.147 -2.228 1.00 21.23 H new ATOM 0 HB2 HIS A 37 11.063 18.737 0.336 1.00 10.21 H new ATOM 0 HB3 HIS A 37 12.627 19.383 -0.119 1.00 10.21 H new ATOM 0 HD2 HIS A 37 10.995 21.620 -2.270 1.00 12.23 H new ATOM 0 HE1 HIS A 37 9.851 23.239 1.481 1.00 61.14 H new ATOM 0 HE2 HIS A 37 10.036 23.695 -1.018 1.00 14.53 H new ATOM 274 N LEU A 38 12.747 18.511 -3.790 1.00 71.24 N ATOM 275 CA LEU A 38 13.827 18.816 -4.723 1.00 14.03 C ATOM 276 C LEU A 38 13.335 18.753 -6.165 1.00 74.41 C ATOM 277 O LEU A 38 14.113 18.505 -7.085 1.00 71.35 O ATOM 278 CB LEU A 38 14.989 17.841 -4.525 1.00 14.12 C ATOM 279 CG LEU A 38 15.589 17.789 -3.120 1.00 3.24 C ATOM 280 CD1 LEU A 38 16.562 16.627 -2.997 1.00 70.45 C ATOM 281 CD2 LEU A 38 16.281 19.103 -2.786 1.00 41.04 C ATOM 0 H LEU A 38 12.148 17.736 -4.077 1.00 71.24 H new ATOM 0 HA LEU A 38 14.173 19.830 -4.521 1.00 14.03 H new ATOM 0 HB2 LEU A 38 14.647 16.841 -4.789 1.00 14.12 H new ATOM 0 HB3 LEU A 38 15.781 18.103 -5.227 1.00 14.12 H new ATOM 0 HG LEU A 38 14.779 17.636 -2.406 1.00 3.24 H new ATOM 0 HD11 LEU A 38 16.979 16.606 -1.990 1.00 70.45 H new ATOM 0 HD12 LEU A 38 16.038 15.691 -3.192 1.00 70.45 H new ATOM 0 HD13 LEU A 38 17.368 16.749 -3.721 1.00 70.45 H new ATOM 0 HD21 LEU A 38 16.702 19.048 -1.782 1.00 41.04 H new ATOM 0 HD22 LEU A 38 17.080 19.287 -3.505 1.00 41.04 H new ATOM 0 HD23 LEU A 38 15.558 19.917 -2.832 1.00 41.04 H new ATOM 293 N GLU A 39 12.039 18.980 -6.354 1.00 15.34 N ATOM 294 CA GLU A 39 11.444 18.950 -7.685 1.00 0.23 C ATOM 295 C GLU A 39 12.145 19.935 -8.616 1.00 64.53 C ATOM 296 O GLU A 39 12.120 19.775 -9.836 1.00 63.23 O ATOM 297 CB GLU A 39 9.951 19.278 -7.608 1.00 44.35 C ATOM 298 CG GLU A 39 9.663 20.703 -7.167 1.00 3.24 C ATOM 299 CD GLU A 39 8.954 21.513 -8.235 1.00 5.12 C ATOM 300 OE1 GLU A 39 9.405 21.481 -9.399 1.00 73.23 O ATOM 301 OE2 GLU A 39 7.951 22.179 -7.907 1.00 15.13 O ATOM 0 H GLU A 39 11.381 19.187 -5.602 1.00 15.34 H new ATOM 0 HA GLU A 39 11.567 17.945 -8.088 1.00 0.23 H new ATOM 0 HB2 GLU A 39 9.500 19.111 -8.586 1.00 44.35 H new ATOM 0 HB3 GLU A 39 9.471 18.588 -6.914 1.00 44.35 H new ATOM 0 HG2 GLU A 39 9.051 20.683 -6.265 1.00 3.24 H new ATOM 0 HG3 GLU A 39 10.600 21.195 -6.906 1.00 3.24 H new ATOM 308 N GLN A 40 12.769 20.952 -8.031 1.00 63.23 N ATOM 309 CA GLN A 40 13.476 21.963 -8.809 1.00 23.33 C ATOM 310 C GLN A 40 14.559 21.326 -9.673 1.00 60.44 C ATOM 311 O GLN A 40 14.954 21.880 -10.699 1.00 62.14 O ATOM 312 CB GLN A 40 14.097 23.008 -7.881 1.00 25.04 C ATOM 313 CG GLN A 40 14.874 22.407 -6.720 1.00 62.45 C ATOM 314 CD GLN A 40 15.686 23.439 -5.964 1.00 1.50 C ATOM 315 OE1 GLN A 40 15.590 24.638 -6.230 1.00 35.05 O ATOM 316 NE2 GLN A 40 16.493 22.979 -5.015 1.00 14.53 N ATOM 0 H GLN A 40 12.800 21.098 -7.022 1.00 63.23 H new ATOM 0 HA GLN A 40 12.755 22.451 -9.464 1.00 23.33 H new ATOM 0 HB2 GLN A 40 14.763 23.647 -8.461 1.00 25.04 H new ATOM 0 HB3 GLN A 40 13.307 23.647 -7.486 1.00 25.04 H new ATOM 0 HG2 GLN A 40 14.178 21.924 -6.034 1.00 62.45 H new ATOM 0 HG3 GLN A 40 15.540 21.631 -7.097 1.00 62.45 H new ATOM 0 HE21 GLN A 40 16.541 21.977 -4.828 1.00 14.53 H new ATOM 0 HE22 GLN A 40 17.065 23.627 -4.473 1.00 14.53 H new ATOM 325 N TYR A 41 15.035 20.159 -9.252 1.00 41.24 N ATOM 326 CA TYR A 41 16.075 19.448 -9.987 1.00 35.10 C ATOM 327 C TYR A 41 15.510 18.815 -11.255 1.00 54.32 C ATOM 328 O TYR A 41 16.254 18.310 -12.094 1.00 60.45 O ATOM 329 CB TYR A 41 16.706 18.370 -9.104 1.00 11.42 C ATOM 330 CG TYR A 41 18.081 18.736 -8.592 1.00 13.24 C ATOM 331 CD1 TYR A 41 19.076 19.167 -9.460 1.00 74.13 C ATOM 332 CD2 TYR A 41 18.384 18.652 -7.238 1.00 41.02 C ATOM 333 CE1 TYR A 41 20.333 19.501 -8.997 1.00 2.34 C ATOM 334 CE2 TYR A 41 19.639 18.986 -6.765 1.00 75.23 C ATOM 335 CZ TYR A 41 20.610 19.409 -7.648 1.00 53.44 C ATOM 336 OH TYR A 41 21.861 19.743 -7.182 1.00 53.04 O ATOM 0 H TYR A 41 14.717 19.686 -8.406 1.00 41.24 H new ATOM 0 HA TYR A 41 16.841 20.169 -10.272 1.00 35.10 H new ATOM 0 HB2 TYR A 41 16.050 18.178 -8.255 1.00 11.42 H new ATOM 0 HB3 TYR A 41 16.774 17.441 -9.671 1.00 11.42 H new ATOM 0 HD1 TYR A 41 18.863 19.242 -10.516 1.00 74.13 H new ATOM 0 HD2 TYR A 41 17.626 18.320 -6.544 1.00 41.02 H new ATOM 0 HE1 TYR A 41 21.095 19.832 -9.687 1.00 2.34 H new ATOM 0 HE2 TYR A 41 19.858 18.916 -5.710 1.00 75.23 H new ATOM 0 HH TYR A 41 21.828 19.857 -6.209 1.00 53.04 H new ATOM 346 N ALA A 42 14.188 18.849 -11.387 1.00 34.21 N ATOM 347 CA ALA A 42 13.522 18.282 -12.553 1.00 35.21 C ATOM 348 C ALA A 42 13.972 18.976 -13.834 1.00 15.12 C ATOM 349 O ALA A 42 13.986 18.372 -14.906 1.00 51.05 O ATOM 350 CB ALA A 42 12.011 18.382 -12.399 1.00 2.14 C ATOM 0 H ALA A 42 13.557 19.263 -10.701 1.00 34.21 H new ATOM 0 HA ALA A 42 13.800 17.230 -12.624 1.00 35.21 H new ATOM 0 HB1 ALA A 42 11.527 17.955 -13.277 1.00 2.14 H new ATOM 0 HB2 ALA A 42 11.699 17.834 -11.510 1.00 2.14 H new ATOM 0 HB3 ALA A 42 11.724 19.429 -12.300 1.00 2.14 H new ATOM 356 N ASP A 43 14.337 20.248 -13.715 1.00 25.43 N ATOM 357 CA ASP A 43 14.788 21.024 -14.864 1.00 5.23 C ATOM 358 C ASP A 43 15.958 20.335 -15.560 1.00 52.22 C ATOM 359 O ASP A 43 15.841 19.893 -16.703 1.00 73.55 O ATOM 360 CB ASP A 43 15.197 22.432 -14.426 1.00 70.32 C ATOM 361 CG ASP A 43 14.565 23.511 -15.284 1.00 21.35 C ATOM 362 OD1 ASP A 43 13.351 23.414 -15.560 1.00 71.02 O ATOM 363 OD2 ASP A 43 15.284 24.452 -15.677 1.00 45.30 O ATOM 0 H ASP A 43 14.329 20.763 -12.835 1.00 25.43 H new ATOM 0 HA ASP A 43 13.961 21.097 -15.570 1.00 5.23 H new ATOM 0 HB2 ASP A 43 14.909 22.584 -13.386 1.00 70.32 H new ATOM 0 HB3 ASP A 43 16.282 22.523 -14.473 1.00 70.32 H new ATOM 368 N THR A 44 17.087 20.248 -14.864 1.00 0.31 N ATOM 369 CA THR A 44 18.278 19.616 -15.416 1.00 24.34 C ATOM 370 C THR A 44 17.984 18.190 -15.868 1.00 43.13 C ATOM 371 O THR A 44 18.568 17.703 -16.836 1.00 62.45 O ATOM 372 CB THR A 44 19.427 19.590 -14.390 1.00 30.34 C ATOM 373 OG1 THR A 44 20.548 18.880 -14.927 1.00 63.22 O ATOM 374 CG2 THR A 44 18.979 18.933 -13.092 1.00 41.15 C ATOM 0 H THR A 44 17.201 20.608 -13.916 1.00 0.31 H new ATOM 0 HA THR A 44 18.582 20.212 -16.276 1.00 24.34 H new ATOM 0 HB THR A 44 19.717 20.619 -14.177 1.00 30.34 H new ATOM 0 HG1 THR A 44 21.274 18.870 -14.269 1.00 63.22 H new ATOM 0 HG21 THR A 44 19.807 18.926 -12.383 1.00 41.15 H new ATOM 0 HG22 THR A 44 18.144 19.493 -12.670 1.00 41.15 H new ATOM 0 HG23 THR A 44 18.664 17.909 -13.292 1.00 41.15 H new ATOM 382 N PHE A 45 17.075 17.526 -15.163 1.00 20.23 N ATOM 383 CA PHE A 45 16.703 16.155 -15.492 1.00 65.24 C ATOM 384 C PHE A 45 16.037 16.087 -16.863 1.00 73.32 C ATOM 385 O PHE A 45 16.448 15.313 -17.728 1.00 5.12 O ATOM 386 CB PHE A 45 15.763 15.588 -14.427 1.00 0.54 C ATOM 387 CG PHE A 45 16.358 14.452 -13.645 1.00 74.33 C ATOM 388 CD1 PHE A 45 17.504 14.638 -12.889 1.00 53.13 C ATOM 389 CD2 PHE A 45 15.770 13.197 -13.667 1.00 3.15 C ATOM 390 CE1 PHE A 45 18.053 13.594 -12.170 1.00 62.42 C ATOM 391 CE2 PHE A 45 16.315 12.149 -12.949 1.00 61.31 C ATOM 392 CZ PHE A 45 17.458 12.348 -12.199 1.00 75.31 C ATOM 0 H PHE A 45 16.582 17.915 -14.359 1.00 20.23 H new ATOM 0 HA PHE A 45 17.613 15.555 -15.519 1.00 65.24 H new ATOM 0 HB2 PHE A 45 15.484 16.386 -13.738 1.00 0.54 H new ATOM 0 HB3 PHE A 45 14.846 15.247 -14.908 1.00 0.54 H new ATOM 0 HD1 PHE A 45 17.973 15.610 -12.861 1.00 53.13 H new ATOM 0 HD2 PHE A 45 14.876 13.036 -14.252 1.00 3.15 H new ATOM 0 HE1 PHE A 45 18.947 13.752 -11.585 1.00 62.42 H new ATOM 0 HE2 PHE A 45 15.848 11.176 -12.974 1.00 61.31 H new ATOM 0 HZ PHE A 45 17.885 11.531 -11.637 1.00 75.31 H new ATOM 402 N ARG A 46 15.004 16.901 -17.053 1.00 41.54 N ATOM 403 CA ARG A 46 14.279 16.933 -18.318 1.00 14.05 C ATOM 404 C ARG A 46 15.221 17.240 -19.478 1.00 11.23 C ATOM 405 O ARG A 46 15.166 16.592 -20.523 1.00 25.21 O ATOM 406 CB ARG A 46 13.162 17.977 -18.263 1.00 50.32 C ATOM 407 CG ARG A 46 12.145 17.725 -17.163 1.00 33.45 C ATOM 408 CD ARG A 46 11.546 19.024 -16.648 1.00 3.51 C ATOM 409 NE ARG A 46 10.127 18.887 -16.334 1.00 33.11 N ATOM 410 CZ ARG A 46 9.306 19.919 -16.172 1.00 44.10 C ATOM 411 NH1 ARG A 46 9.762 21.158 -16.294 1.00 45.13 N ATOM 412 NH2 ARG A 46 8.027 19.713 -15.888 1.00 12.14 N ATOM 0 H ARG A 46 14.650 17.547 -16.347 1.00 41.54 H new ATOM 0 HA ARG A 46 13.840 15.949 -18.481 1.00 14.05 H new ATOM 0 HB2 ARG A 46 13.605 18.962 -18.118 1.00 50.32 H new ATOM 0 HB3 ARG A 46 12.648 17.997 -19.224 1.00 50.32 H new ATOM 0 HG2 ARG A 46 11.350 17.082 -17.541 1.00 33.45 H new ATOM 0 HG3 ARG A 46 12.622 17.192 -16.340 1.00 33.45 H new ATOM 0 HD2 ARG A 46 12.085 19.343 -15.756 1.00 3.51 H new ATOM 0 HD3 ARG A 46 11.678 19.805 -17.396 1.00 3.51 H new ATOM 0 HE ARG A 46 9.745 17.947 -16.233 1.00 33.11 H new ATOM 0 HH11 ARG A 46 10.745 21.320 -16.513 1.00 45.13 H new ATOM 0 HH12 ARG A 46 9.130 21.949 -16.169 1.00 45.13 H new ATOM 0 HH21 ARG A 46 7.672 18.761 -15.794 1.00 12.14 H new ATOM 0 HH22 ARG A 46 7.398 20.506 -15.764 1.00 12.14 H new ATOM 426 N ARG A 47 16.083 18.233 -19.286 1.00 23.01 N ATOM 427 CA ARG A 47 17.036 18.627 -20.317 1.00 1.14 C ATOM 428 C ARG A 47 18.025 17.500 -20.603 1.00 15.42 C ATOM 429 O ARG A 47 18.717 17.511 -21.621 1.00 52.42 O ATOM 430 CB ARG A 47 17.792 19.886 -19.888 1.00 12.22 C ATOM 431 CG ARG A 47 18.278 20.732 -21.054 1.00 33.32 C ATOM 432 CD ARG A 47 17.259 21.796 -21.433 1.00 25.24 C ATOM 433 NE ARG A 47 17.713 22.612 -22.556 1.00 33.31 N ATOM 434 CZ ARG A 47 16.991 23.590 -23.092 1.00 62.42 C ATOM 435 NH1 ARG A 47 15.789 23.872 -22.610 1.00 31.11 N ATOM 436 NH2 ARG A 47 17.472 24.288 -24.113 1.00 23.31 N ATOM 0 H ARG A 47 16.141 18.779 -18.427 1.00 23.01 H new ATOM 0 HA ARG A 47 16.479 18.839 -21.230 1.00 1.14 H new ATOM 0 HB2 ARG A 47 17.142 20.492 -19.256 1.00 12.22 H new ATOM 0 HB3 ARG A 47 18.648 19.596 -19.279 1.00 12.22 H new ATOM 0 HG2 ARG A 47 19.222 21.208 -20.791 1.00 33.32 H new ATOM 0 HG3 ARG A 47 18.473 20.091 -21.914 1.00 33.32 H new ATOM 0 HD2 ARG A 47 16.314 21.318 -21.691 1.00 25.24 H new ATOM 0 HD3 ARG A 47 17.067 22.437 -20.573 1.00 25.24 H new ATOM 0 HE ARG A 47 18.634 22.421 -22.950 1.00 33.31 H new ATOM 0 HH11 ARG A 47 15.416 23.338 -21.825 1.00 31.11 H new ATOM 0 HH12 ARG A 47 15.237 24.623 -23.024 1.00 31.11 H new ATOM 0 HH21 ARG A 47 18.397 24.074 -24.487 1.00 23.31 H new ATOM 0 HH22 ARG A 47 16.917 25.039 -24.524 1.00 23.31 H new ATOM 450 N HIS A 48 18.085 16.529 -19.697 1.00 43.13 N ATOM 451 CA HIS A 48 18.989 15.395 -19.852 1.00 70.24 C ATOM 452 C HIS A 48 18.340 14.293 -20.685 1.00 43.34 C ATOM 453 O HIS A 48 18.980 13.298 -21.022 1.00 34.54 O ATOM 454 CB HIS A 48 19.391 14.845 -18.484 1.00 1.15 C ATOM 455 CG HIS A 48 20.867 14.637 -18.332 1.00 15.15 C ATOM 456 ND1 HIS A 48 21.421 13.435 -17.945 1.00 2.31 N ATOM 457 CD2 HIS A 48 21.904 15.486 -18.518 1.00 62.02 C ATOM 458 CE1 HIS A 48 22.736 13.554 -17.899 1.00 1.43 C ATOM 459 NE2 HIS A 48 23.055 14.789 -18.243 1.00 10.23 N ATOM 0 H HIS A 48 17.519 16.505 -18.849 1.00 43.13 H new ATOM 0 HA HIS A 48 19.882 15.742 -20.372 1.00 70.24 H new ATOM 0 HB2 HIS A 48 19.048 15.532 -17.710 1.00 1.15 H new ATOM 0 HB3 HIS A 48 18.880 13.897 -18.318 1.00 1.15 H new ATOM 0 HD2 HIS A 48 21.839 16.519 -18.825 1.00 62.02 H new ATOM 0 HE1 HIS A 48 23.432 12.774 -17.627 1.00 1.43 H new ATOM 0 HE2 HIS A 48 24.002 15.164 -18.296 1.00 10.23 H new ATOM 467 N GLY A 49 17.065 14.480 -21.014 1.00 64.45 N ATOM 468 CA GLY A 49 16.352 13.493 -21.804 1.00 55.53 C ATOM 469 C GLY A 49 15.482 12.589 -20.954 1.00 73.00 C ATOM 470 O GLY A 49 15.046 11.529 -21.407 1.00 10.44 O ATOM 0 H GLY A 49 16.514 15.296 -20.748 1.00 64.45 H new ATOM 0 HA2 GLY A 49 15.731 14.002 -22.541 1.00 55.53 H new ATOM 0 HA3 GLY A 49 17.070 12.887 -22.356 1.00 55.53 H new ATOM 474 N LEU A 50 15.229 13.005 -19.718 1.00 51.31 N ATOM 475 CA LEU A 50 14.406 12.224 -18.801 1.00 3.21 C ATOM 476 C LEU A 50 13.480 13.129 -17.995 1.00 55.14 C ATOM 477 O LEU A 50 13.863 13.654 -16.951 1.00 12.53 O ATOM 478 CB LEU A 50 15.293 11.412 -17.855 1.00 72.34 C ATOM 479 CG LEU A 50 16.677 11.994 -17.567 1.00 61.33 C ATOM 480 CD1 LEU A 50 17.102 11.680 -16.141 1.00 60.53 C ATOM 481 CD2 LEU A 50 17.698 11.458 -18.560 1.00 62.13 C ATOM 0 H LEU A 50 15.582 13.879 -19.328 1.00 51.31 H new ATOM 0 HA LEU A 50 13.794 11.542 -19.392 1.00 3.21 H new ATOM 0 HB2 LEU A 50 14.767 11.293 -16.908 1.00 72.34 H new ATOM 0 HB3 LEU A 50 15.421 10.415 -18.276 1.00 72.34 H new ATOM 0 HG LEU A 50 16.625 13.077 -17.679 1.00 61.33 H new ATOM 0 HD11 LEU A 50 18.089 12.102 -15.954 1.00 60.53 H new ATOM 0 HD12 LEU A 50 16.385 12.113 -15.444 1.00 60.53 H new ATOM 0 HD13 LEU A 50 17.137 10.600 -16.001 1.00 60.53 H new ATOM 0 HD21 LEU A 50 18.677 11.883 -18.340 1.00 62.13 H new ATOM 0 HD22 LEU A 50 17.747 10.372 -18.481 1.00 62.13 H new ATOM 0 HD23 LEU A 50 17.402 11.735 -19.572 1.00 62.13 H new ATOM 493 N ALA A 51 12.258 13.305 -18.488 1.00 34.43 N ATOM 494 CA ALA A 51 11.275 14.142 -17.812 1.00 13.14 C ATOM 495 C ALA A 51 10.297 13.297 -17.002 1.00 61.21 C ATOM 496 O ALA A 51 9.272 13.792 -16.533 1.00 11.23 O ATOM 497 CB ALA A 51 10.525 14.997 -18.823 1.00 32.33 C ATOM 0 H ALA A 51 11.926 12.879 -19.353 1.00 34.43 H new ATOM 0 HA ALA A 51 11.806 14.797 -17.121 1.00 13.14 H new ATOM 0 HB1 ALA A 51 9.794 15.617 -18.304 1.00 32.33 H new ATOM 0 HB2 ALA A 51 11.231 15.636 -19.354 1.00 32.33 H new ATOM 0 HB3 ALA A 51 10.012 14.352 -19.536 1.00 32.33 H new ATOM 503 N THR A 52 10.620 12.017 -16.842 1.00 51.12 N ATOM 504 CA THR A 52 9.769 11.102 -16.091 1.00 45.41 C ATOM 505 C THR A 52 10.602 10.083 -15.322 1.00 44.31 C ATOM 506 O THR A 52 11.707 9.732 -15.735 1.00 71.34 O ATOM 507 CB THR A 52 8.792 10.355 -17.018 1.00 0.11 C ATOM 508 OG1 THR A 52 9.521 9.586 -17.981 1.00 41.31 O ATOM 509 CG2 THR A 52 7.871 11.332 -17.733 1.00 71.33 C ATOM 0 H THR A 52 11.465 11.591 -17.223 1.00 51.12 H new ATOM 0 HA THR A 52 9.199 11.707 -15.386 1.00 45.41 H new ATOM 0 HB THR A 52 8.184 9.688 -16.407 1.00 0.11 H new ATOM 0 HG1 THR A 52 8.892 9.113 -18.565 1.00 41.31 H new ATOM 0 HG21 THR A 52 7.190 10.782 -18.382 1.00 71.33 H new ATOM 0 HG22 THR A 52 7.296 11.895 -16.998 1.00 71.33 H new ATOM 0 HG23 THR A 52 8.466 12.021 -18.332 1.00 71.33 H new ATOM 517 N ALA A 53 10.065 9.612 -14.202 1.00 25.24 N ATOM 518 CA ALA A 53 10.759 8.631 -13.376 1.00 73.43 C ATOM 519 C ALA A 53 11.021 7.346 -14.155 1.00 22.23 C ATOM 520 O ALA A 53 11.907 6.567 -13.806 1.00 5.21 O ATOM 521 CB ALA A 53 9.953 8.334 -12.120 1.00 71.43 C ATOM 0 H ALA A 53 9.152 9.893 -13.845 1.00 25.24 H new ATOM 0 HA ALA A 53 11.721 9.052 -13.085 1.00 73.43 H new ATOM 0 HB1 ALA A 53 10.483 7.600 -11.513 1.00 71.43 H new ATOM 0 HB2 ALA A 53 9.821 9.252 -11.547 1.00 71.43 H new ATOM 0 HB3 ALA A 53 8.977 7.937 -12.399 1.00 71.43 H new ATOM 527 N GLY A 54 10.244 7.130 -15.212 1.00 14.15 N ATOM 528 CA GLY A 54 10.408 5.938 -16.022 1.00 73.42 C ATOM 529 C GLY A 54 11.511 6.083 -17.051 1.00 5.22 C ATOM 530 O GLY A 54 12.036 5.090 -17.553 1.00 23.33 O ATOM 0 H GLY A 54 9.504 7.760 -15.522 1.00 14.15 H new ATOM 0 HA2 GLY A 54 10.629 5.090 -15.374 1.00 73.42 H new ATOM 0 HA3 GLY A 54 9.469 5.715 -16.529 1.00 73.42 H new ATOM 534 N ALA A 55 11.864 7.325 -17.367 1.00 13.12 N ATOM 535 CA ALA A 55 12.912 7.597 -18.342 1.00 43.00 C ATOM 536 C ALA A 55 14.250 7.847 -17.654 1.00 41.14 C ATOM 537 O ALA A 55 15.272 8.036 -18.314 1.00 12.12 O ATOM 538 CB ALA A 55 12.531 8.788 -19.208 1.00 41.34 C ATOM 0 H ALA A 55 11.439 8.159 -16.961 1.00 13.12 H new ATOM 0 HA ALA A 55 13.019 6.719 -18.979 1.00 43.00 H new ATOM 0 HB1 ALA A 55 13.323 8.980 -19.932 1.00 41.34 H new ATOM 0 HB2 ALA A 55 11.602 8.572 -19.735 1.00 41.34 H new ATOM 0 HB3 ALA A 55 12.395 9.667 -18.578 1.00 41.34 H new ATOM 544 N ALA A 56 14.236 7.847 -16.325 1.00 42.45 N ATOM 545 CA ALA A 56 15.449 8.073 -15.549 1.00 11.11 C ATOM 546 C ALA A 56 15.845 6.822 -14.773 1.00 35.54 C ATOM 547 O ALA A 56 16.977 6.702 -14.305 1.00 62.45 O ATOM 548 CB ALA A 56 15.257 9.247 -14.600 1.00 30.44 C ATOM 0 H ALA A 56 13.398 7.693 -15.764 1.00 42.45 H new ATOM 0 HA ALA A 56 16.256 8.309 -16.243 1.00 11.11 H new ATOM 0 HB1 ALA A 56 16.171 9.405 -14.027 1.00 30.44 H new ATOM 0 HB2 ALA A 56 15.029 10.145 -15.174 1.00 30.44 H new ATOM 0 HB3 ALA A 56 14.433 9.033 -13.919 1.00 30.44 H new ATOM 554 N ARG A 57 14.904 5.892 -14.638 1.00 40.22 N ATOM 555 CA ARG A 57 15.155 4.650 -13.917 1.00 15.54 C ATOM 556 C ARG A 57 16.435 3.983 -14.411 1.00 12.33 C ATOM 557 O ARG A 57 16.460 3.384 -15.485 1.00 1.30 O ATOM 558 CB ARG A 57 13.972 3.693 -14.080 1.00 3.42 C ATOM 559 CG ARG A 57 13.244 3.398 -12.779 1.00 31.11 C ATOM 560 CD ARG A 57 12.410 2.130 -12.883 1.00 2.42 C ATOM 561 NE ARG A 57 10.998 2.380 -12.606 1.00 21.21 N ATOM 562 CZ ARG A 57 10.507 2.547 -11.383 1.00 24.12 C ATOM 563 NH1 ARG A 57 11.311 2.492 -10.329 1.00 74.14 N ATOM 564 NH2 ARG A 57 9.211 2.770 -11.212 1.00 14.13 N ATOM 0 H ARG A 57 13.961 5.976 -15.019 1.00 40.22 H new ATOM 0 HA ARG A 57 15.276 4.891 -12.861 1.00 15.54 H new ATOM 0 HB2 ARG A 57 13.266 4.119 -14.793 1.00 3.42 H new ATOM 0 HB3 ARG A 57 14.330 2.756 -14.507 1.00 3.42 H new ATOM 0 HG2 ARG A 57 13.968 3.293 -11.971 1.00 31.11 H new ATOM 0 HG3 ARG A 57 12.600 4.239 -12.523 1.00 31.11 H new ATOM 0 HD2 ARG A 57 12.514 1.708 -13.883 1.00 2.42 H new ATOM 0 HD3 ARG A 57 12.791 1.387 -12.182 1.00 2.42 H new ATOM 0 HE ARG A 57 10.353 2.429 -13.395 1.00 21.21 H new ATOM 0 HH11 ARG A 57 12.308 2.321 -10.457 1.00 74.14 H new ATOM 0 HH12 ARG A 57 10.932 2.621 -9.391 1.00 74.14 H new ATOM 0 HH21 ARG A 57 8.590 2.813 -12.020 1.00 14.13 H new ATOM 0 HH22 ARG A 57 8.835 2.898 -10.272 1.00 14.13 H new ATOM 578 N GLY A 58 17.497 4.092 -13.618 1.00 51.21 N ATOM 579 CA GLY A 58 18.766 3.496 -13.992 1.00 71.41 C ATOM 580 C GLY A 58 19.952 4.323 -13.538 1.00 51.33 C ATOM 581 O GLY A 58 21.028 3.786 -13.271 1.00 15.14 O ATOM 0 H GLY A 58 17.501 4.582 -12.724 1.00 51.21 H new ATOM 0 HA2 GLY A 58 18.836 2.498 -13.560 1.00 71.41 H new ATOM 0 HA3 GLY A 58 18.803 3.378 -15.075 1.00 71.41 H new ATOM 585 N LEU A 59 19.758 5.635 -13.453 1.00 32.33 N ATOM 586 CA LEU A 59 20.821 6.539 -13.030 1.00 1.44 C ATOM 587 C LEU A 59 21.443 6.073 -11.717 1.00 60.13 C ATOM 588 O LEU A 59 20.756 5.538 -10.848 1.00 53.23 O ATOM 589 CB LEU A 59 20.276 7.960 -12.872 1.00 43.13 C ATOM 590 CG LEU A 59 20.443 8.880 -14.082 1.00 15.50 C ATOM 591 CD1 LEU A 59 19.115 9.062 -14.801 1.00 71.44 C ATOM 592 CD2 LEU A 59 21.007 10.227 -13.654 1.00 4.11 C ATOM 0 H LEU A 59 18.875 6.096 -13.671 1.00 32.33 H new ATOM 0 HA LEU A 59 21.594 6.535 -13.799 1.00 1.44 H new ATOM 0 HB2 LEU A 59 19.215 7.896 -12.633 1.00 43.13 H new ATOM 0 HB3 LEU A 59 20.768 8.424 -12.017 1.00 43.13 H new ATOM 0 HG LEU A 59 21.147 8.416 -14.773 1.00 15.50 H new ATOM 0 HD11 LEU A 59 19.253 9.720 -15.659 1.00 71.44 H new ATOM 0 HD12 LEU A 59 18.750 8.093 -15.141 1.00 71.44 H new ATOM 0 HD13 LEU A 59 18.389 9.504 -14.118 1.00 71.44 H new ATOM 0 HD21 LEU A 59 21.119 10.869 -14.528 1.00 4.11 H new ATOM 0 HD22 LEU A 59 20.327 10.697 -12.944 1.00 4.11 H new ATOM 0 HD23 LEU A 59 21.979 10.081 -13.184 1.00 4.11 H new ATOM 604 N GLY A 60 22.749 6.281 -11.580 1.00 1.30 N ATOM 605 CA GLY A 60 23.441 5.878 -10.370 1.00 4.21 C ATOM 606 C GLY A 60 24.071 7.051 -9.644 1.00 73.40 C ATOM 607 O GLY A 60 23.886 8.204 -10.034 1.00 74.24 O ATOM 0 H GLY A 60 23.340 6.721 -12.285 1.00 1.30 H new ATOM 0 HA2 GLY A 60 22.739 5.377 -9.704 1.00 4.21 H new ATOM 0 HA3 GLY A 60 24.215 5.153 -10.622 1.00 4.21 H new ATOM 611 N HIS A 61 24.816 6.757 -8.583 1.00 51.01 N ATOM 612 CA HIS A 61 25.474 7.797 -7.800 1.00 31.43 C ATOM 613 C HIS A 61 26.490 8.555 -8.648 1.00 65.31 C ATOM 614 O HIS A 61 26.464 9.783 -8.714 1.00 53.13 O ATOM 615 CB HIS A 61 26.165 7.185 -6.580 1.00 54.42 C ATOM 616 CG HIS A 61 25.550 7.594 -5.277 1.00 23.33 C ATOM 617 ND1 HIS A 61 25.402 8.910 -4.894 1.00 52.12 N ATOM 618 CD2 HIS A 61 25.044 6.850 -4.265 1.00 55.24 C ATOM 619 CE1 HIS A 61 24.832 8.959 -3.703 1.00 70.24 C ATOM 620 NE2 HIS A 61 24.604 7.722 -3.300 1.00 32.02 N ATOM 0 H HIS A 61 24.979 5.808 -8.246 1.00 51.01 H new ATOM 0 HA HIS A 61 24.713 8.500 -7.463 1.00 31.43 H new ATOM 0 HB2 HIS A 61 26.134 6.099 -6.662 1.00 54.42 H new ATOM 0 HB3 HIS A 61 27.216 7.475 -6.584 1.00 54.42 H new ATOM 0 HD2 HIS A 61 24.996 5.772 -4.224 1.00 55.24 H new ATOM 0 HE1 HIS A 61 24.593 9.857 -3.153 1.00 70.24 H new ATOM 0 HE2 HIS A 61 24.171 7.457 -2.415 1.00 32.02 H new ATOM 628 N GLU A 62 27.385 7.813 -9.294 1.00 3.51 N ATOM 629 CA GLU A 62 28.411 8.417 -10.136 1.00 41.23 C ATOM 630 C GLU A 62 27.781 9.187 -11.294 1.00 22.32 C ATOM 631 O GLU A 62 28.420 10.045 -11.902 1.00 72.41 O ATOM 632 CB GLU A 62 29.355 7.342 -10.678 1.00 63.03 C ATOM 633 CG GLU A 62 30.826 7.658 -10.461 1.00 73.44 C ATOM 634 CD GLU A 62 31.481 8.257 -11.690 1.00 41.14 C ATOM 635 OE1 GLU A 62 31.205 7.772 -12.807 1.00 73.02 O ATOM 636 OE2 GLU A 62 32.271 9.212 -11.535 1.00 13.25 O ATOM 0 H GLU A 62 27.420 6.795 -9.250 1.00 3.51 H new ATOM 0 HA GLU A 62 28.981 9.116 -9.525 1.00 41.23 H new ATOM 0 HB2 GLU A 62 29.122 6.391 -10.199 1.00 63.03 H new ATOM 0 HB3 GLU A 62 29.173 7.215 -11.745 1.00 63.03 H new ATOM 0 HG2 GLU A 62 30.925 8.352 -9.626 1.00 73.44 H new ATOM 0 HG3 GLU A 62 31.352 6.745 -10.182 1.00 73.44 H new ATOM 643 N GLU A 63 26.524 8.872 -11.592 1.00 24.23 N ATOM 644 CA GLU A 63 25.809 9.533 -12.677 1.00 32.52 C ATOM 645 C GLU A 63 25.259 10.882 -12.224 1.00 4.21 C ATOM 646 O GLU A 63 25.244 11.848 -12.989 1.00 22.42 O ATOM 647 CB GLU A 63 24.666 8.647 -13.178 1.00 22.42 C ATOM 648 CG GLU A 63 23.948 9.209 -14.393 1.00 14.14 C ATOM 649 CD GLU A 63 24.857 9.342 -15.599 1.00 31.32 C ATOM 650 OE1 GLU A 63 25.342 8.302 -16.092 1.00 42.02 O ATOM 651 OE2 GLU A 63 25.083 10.484 -16.049 1.00 45.11 O ATOM 0 H GLU A 63 25.981 8.164 -11.098 1.00 24.23 H new ATOM 0 HA GLU A 63 26.513 9.702 -13.492 1.00 32.52 H new ATOM 0 HB2 GLU A 63 25.062 7.662 -13.424 1.00 22.42 H new ATOM 0 HB3 GLU A 63 23.945 8.508 -12.372 1.00 22.42 H new ATOM 0 HG2 GLU A 63 23.108 8.562 -14.646 1.00 14.14 H new ATOM 0 HG3 GLU A 63 23.534 10.186 -14.146 1.00 14.14 H new ATOM 658 N LEU A 64 24.808 10.942 -10.976 1.00 24.22 N ATOM 659 CA LEU A 64 24.257 12.173 -10.419 1.00 61.54 C ATOM 660 C LEU A 64 25.337 13.242 -10.286 1.00 71.54 C ATOM 661 O LEU A 64 25.071 14.432 -10.454 1.00 4.14 O ATOM 662 CB LEU A 64 23.623 11.899 -9.054 1.00 41.24 C ATOM 663 CG LEU A 64 22.157 11.466 -9.070 1.00 72.20 C ATOM 664 CD1 LEU A 64 22.013 10.050 -8.535 1.00 20.42 C ATOM 665 CD2 LEU A 64 21.306 12.433 -8.260 1.00 0.01 C ATOM 0 H LEU A 64 24.813 10.153 -10.330 1.00 24.22 H new ATOM 0 HA LEU A 64 23.491 12.541 -11.101 1.00 61.54 H new ATOM 0 HB2 LEU A 64 24.205 11.124 -8.555 1.00 41.24 H new ATOM 0 HB3 LEU A 64 23.708 12.801 -8.449 1.00 41.24 H new ATOM 0 HG LEU A 64 21.805 11.480 -10.102 1.00 72.20 H new ATOM 0 HD11 LEU A 64 20.963 9.759 -8.554 1.00 20.42 H new ATOM 0 HD12 LEU A 64 22.590 9.366 -9.157 1.00 20.42 H new ATOM 0 HD13 LEU A 64 22.382 10.009 -7.510 1.00 20.42 H new ATOM 0 HD21 LEU A 64 20.266 12.109 -8.283 1.00 0.01 H new ATOM 0 HD22 LEU A 64 21.658 12.451 -7.229 1.00 0.01 H new ATOM 0 HD23 LEU A 64 21.384 13.433 -8.688 1.00 0.01 H new ATOM 677 N LYS A 65 26.557 12.809 -9.986 1.00 72.24 N ATOM 678 CA LYS A 65 27.679 13.727 -9.834 1.00 41.13 C ATOM 679 C LYS A 65 27.954 14.470 -11.137 1.00 44.45 C ATOM 680 O LYS A 65 28.249 15.665 -11.130 1.00 10.21 O ATOM 681 CB LYS A 65 28.932 12.966 -9.395 1.00 33.34 C ATOM 682 CG LYS A 65 28.716 12.098 -8.167 1.00 24.12 C ATOM 683 CD LYS A 65 29.774 11.013 -8.058 1.00 63.34 C ATOM 684 CE LYS A 65 31.004 11.505 -7.310 1.00 53.44 C ATOM 685 NZ LYS A 65 32.158 10.578 -7.469 1.00 31.13 N ATOM 0 H LYS A 65 26.794 11.827 -9.843 1.00 72.24 H new ATOM 0 HA LYS A 65 27.417 14.457 -9.068 1.00 41.13 H new ATOM 0 HB2 LYS A 65 29.273 12.338 -10.218 1.00 33.34 H new ATOM 0 HB3 LYS A 65 29.728 13.681 -9.189 1.00 33.34 H new ATOM 0 HG2 LYS A 65 28.738 12.720 -7.272 1.00 24.12 H new ATOM 0 HG3 LYS A 65 27.728 11.640 -8.213 1.00 24.12 H new ATOM 0 HD2 LYS A 65 29.357 10.147 -7.544 1.00 63.34 H new ATOM 0 HD3 LYS A 65 30.062 10.683 -9.056 1.00 63.34 H new ATOM 0 HE2 LYS A 65 31.280 12.494 -7.676 1.00 53.44 H new ATOM 0 HE3 LYS A 65 30.767 11.611 -6.251 1.00 53.44 H new ATOM 0 HZ1 LYS A 65 32.976 10.949 -6.945 1.00 31.13 H new ATOM 0 HZ2 LYS A 65 31.904 9.641 -7.097 1.00 31.13 H new ATOM 0 HZ3 LYS A 65 32.401 10.496 -8.477 1.00 31.13 H new ATOM 699 N GLN A 66 27.855 13.756 -12.254 1.00 21.44 N ATOM 700 CA GLN A 66 28.093 14.349 -13.564 1.00 11.10 C ATOM 701 C GLN A 66 26.841 15.052 -14.079 1.00 1.15 C ATOM 702 O GLN A 66 26.896 15.811 -15.048 1.00 21.55 O ATOM 703 CB GLN A 66 28.536 13.276 -14.560 1.00 53.34 C ATOM 704 CG GLN A 66 30.045 13.137 -14.673 1.00 63.14 C ATOM 705 CD GLN A 66 30.460 12.017 -15.608 1.00 14.14 C ATOM 706 OE1 GLN A 66 29.622 11.257 -16.094 1.00 30.32 O ATOM 707 NE2 GLN A 66 31.758 11.910 -15.864 1.00 61.31 N ATOM 0 H GLN A 66 27.611 12.766 -12.277 1.00 21.44 H new ATOM 0 HA GLN A 66 28.887 15.089 -13.461 1.00 11.10 H new ATOM 0 HB2 GLN A 66 28.113 12.317 -14.261 1.00 53.34 H new ATOM 0 HB3 GLN A 66 28.127 13.513 -15.542 1.00 53.34 H new ATOM 0 HG2 GLN A 66 30.467 14.077 -15.029 1.00 63.14 H new ATOM 0 HG3 GLN A 66 30.464 12.953 -13.684 1.00 63.14 H new ATOM 0 HE21 GLN A 66 32.417 12.562 -15.439 1.00 61.31 H new ATOM 0 HE22 GLN A 66 32.096 11.176 -16.486 1.00 61.31 H new ATOM 716 N LEU A 67 25.714 14.795 -13.425 1.00 14.33 N ATOM 717 CA LEU A 67 24.447 15.403 -13.816 1.00 53.52 C ATOM 718 C LEU A 67 24.433 16.893 -13.487 1.00 32.31 C ATOM 719 O LEU A 67 23.686 17.665 -14.087 1.00 64.32 O ATOM 720 CB LEU A 67 23.283 14.703 -13.112 1.00 61.03 C ATOM 721 CG LEU A 67 22.304 13.955 -14.017 1.00 74.13 C ATOM 722 CD1 LEU A 67 21.151 13.387 -13.203 1.00 44.30 C ATOM 723 CD2 LEU A 67 21.783 14.873 -15.114 1.00 30.13 C ATOM 0 H LEU A 67 25.651 14.170 -12.622 1.00 14.33 H new ATOM 0 HA LEU A 67 24.334 15.286 -14.894 1.00 53.52 H new ATOM 0 HB2 LEU A 67 23.693 13.996 -12.391 1.00 61.03 H new ATOM 0 HB3 LEU A 67 22.726 15.449 -12.545 1.00 61.03 H new ATOM 0 HG LEU A 67 22.834 13.126 -14.486 1.00 74.13 H new ATOM 0 HD11 LEU A 67 20.465 12.858 -13.864 1.00 44.30 H new ATOM 0 HD12 LEU A 67 21.539 12.696 -12.455 1.00 44.30 H new ATOM 0 HD13 LEU A 67 20.622 14.200 -12.706 1.00 44.30 H new ATOM 0 HD21 LEU A 67 21.088 14.324 -15.748 1.00 30.13 H new ATOM 0 HD22 LEU A 67 21.270 15.723 -14.664 1.00 30.13 H new ATOM 0 HD23 LEU A 67 22.618 15.231 -15.716 1.00 30.13 H new ATOM 735 N GLY A 68 25.266 17.290 -12.529 1.00 74.14 N ATOM 736 CA GLY A 68 25.335 18.686 -12.138 1.00 72.34 C ATOM 737 C GLY A 68 25.025 18.892 -10.669 1.00 3.20 C ATOM 738 O GLY A 68 24.727 20.008 -10.242 1.00 24.04 O ATOM 0 H GLY A 68 25.894 16.670 -12.017 1.00 74.14 H new ATOM 0 HA2 GLY A 68 26.331 19.072 -12.354 1.00 72.34 H new ATOM 0 HA3 GLY A 68 24.633 19.264 -12.739 1.00 72.34 H new ATOM 742 N ILE A 69 25.094 17.815 -9.894 1.00 61.24 N ATOM 743 CA ILE A 69 24.818 17.884 -8.465 1.00 22.52 C ATOM 744 C ILE A 69 26.106 17.805 -7.652 1.00 60.20 C ATOM 745 O ILE A 69 27.011 17.036 -7.976 1.00 71.14 O ATOM 746 CB ILE A 69 23.873 16.752 -8.019 1.00 0.21 C ATOM 747 CG1 ILE A 69 22.653 16.685 -8.940 1.00 31.23 C ATOM 748 CG2 ILE A 69 23.443 16.960 -6.575 1.00 14.24 C ATOM 749 CD1 ILE A 69 21.677 15.589 -8.571 1.00 4.22 C ATOM 0 H ILE A 69 25.339 16.884 -10.232 1.00 61.24 H new ATOM 0 HA ILE A 69 24.334 18.844 -8.283 1.00 22.52 H new ATOM 0 HB ILE A 69 24.407 15.804 -8.085 1.00 0.21 H new ATOM 0 HG12 ILE A 69 22.136 17.644 -8.915 1.00 31.23 H new ATOM 0 HG13 ILE A 69 22.990 16.531 -9.965 1.00 31.23 H new ATOM 0 HG21 ILE A 69 22.776 16.152 -6.274 1.00 14.24 H new ATOM 0 HG22 ILE A 69 24.322 16.963 -5.931 1.00 14.24 H new ATOM 0 HG23 ILE A 69 22.923 17.913 -6.484 1.00 14.24 H new ATOM 0 HD11 ILE A 69 20.837 15.600 -9.266 1.00 4.22 H new ATOM 0 HD12 ILE A 69 22.178 14.623 -8.623 1.00 4.22 H new ATOM 0 HD13 ILE A 69 21.311 15.753 -7.557 1.00 4.22 H new ATOM 761 N SER A 70 26.181 18.604 -6.593 1.00 14.42 N ATOM 762 CA SER A 70 27.359 18.627 -5.734 1.00 13.04 C ATOM 763 C SER A 70 26.960 18.547 -4.263 1.00 61.21 C ATOM 764 O SER A 70 27.697 18.991 -3.384 1.00 3.52 O ATOM 765 CB SER A 70 28.174 19.897 -5.984 1.00 63.12 C ATOM 766 OG SER A 70 29.559 19.606 -6.068 1.00 33.44 O ATOM 0 H SER A 70 25.440 19.244 -6.309 1.00 14.42 H new ATOM 0 HA SER A 70 27.971 17.758 -5.975 1.00 13.04 H new ATOM 0 HB2 SER A 70 27.842 20.370 -6.908 1.00 63.12 H new ATOM 0 HB3 SER A 70 27.997 20.611 -5.179 1.00 63.12 H new ATOM 0 HG SER A 70 30.058 20.434 -6.230 1.00 33.44 H new ATOM 772 N ALA A 71 25.788 17.976 -4.005 1.00 0.34 N ATOM 773 CA ALA A 71 25.291 17.835 -2.642 1.00 2.35 C ATOM 774 C ALA A 71 25.046 16.371 -2.295 1.00 60.43 C ATOM 775 O ALA A 71 24.027 15.794 -2.676 1.00 33.44 O ATOM 776 CB ALA A 71 24.015 18.644 -2.459 1.00 22.43 C ATOM 0 H ALA A 71 25.165 17.604 -4.722 1.00 0.34 H new ATOM 0 HA ALA A 71 26.052 18.219 -1.963 1.00 2.35 H new ATOM 0 HB1 ALA A 71 23.655 18.529 -1.437 1.00 22.43 H new ATOM 0 HB2 ALA A 71 24.220 19.696 -2.656 1.00 22.43 H new ATOM 0 HB3 ALA A 71 23.255 18.286 -3.153 1.00 22.43 H new ATOM 782 N THR A 72 25.987 15.773 -1.572 1.00 25.44 N ATOM 783 CA THR A 72 25.875 14.375 -1.176 1.00 35.42 C ATOM 784 C THR A 72 24.548 14.107 -0.474 1.00 51.22 C ATOM 785 O THR A 72 23.874 13.117 -0.755 1.00 63.13 O ATOM 786 CB THR A 72 27.028 13.960 -0.243 1.00 62.22 C ATOM 787 OG1 THR A 72 27.930 15.057 -0.062 1.00 64.11 O ATOM 788 CG2 THR A 72 27.781 12.766 -0.811 1.00 51.25 C ATOM 0 H THR A 72 26.836 16.236 -1.248 1.00 25.44 H new ATOM 0 HA THR A 72 25.926 13.783 -2.090 1.00 35.42 H new ATOM 0 HB THR A 72 26.603 13.677 0.720 1.00 62.22 H new ATOM 0 HG1 THR A 72 28.659 14.786 0.534 1.00 64.11 H new ATOM 0 HG21 THR A 72 28.591 12.491 -0.135 1.00 51.25 H new ATOM 0 HG22 THR A 72 27.098 11.924 -0.921 1.00 51.25 H new ATOM 0 HG23 THR A 72 28.195 13.027 -1.785 1.00 51.25 H new ATOM 796 N GLY A 73 24.177 14.998 0.441 1.00 44.01 N ATOM 797 CA GLY A 73 22.932 14.840 1.168 1.00 35.02 C ATOM 798 C GLY A 73 21.728 14.779 0.249 1.00 35.24 C ATOM 799 O GLY A 73 20.765 14.060 0.522 1.00 1.50 O ATOM 0 H GLY A 73 24.717 15.826 0.691 1.00 44.01 H new ATOM 0 HA2 GLY A 73 22.976 13.929 1.765 1.00 35.02 H new ATOM 0 HA3 GLY A 73 22.813 15.671 1.863 1.00 35.02 H new ATOM 803 N HIS A 74 21.779 15.535 -0.842 1.00 40.44 N ATOM 804 CA HIS A 74 20.683 15.565 -1.804 1.00 41.04 C ATOM 805 C HIS A 74 20.732 14.347 -2.722 1.00 22.34 C ATOM 806 O HIS A 74 19.701 13.749 -3.031 1.00 45.25 O ATOM 807 CB HIS A 74 20.741 16.847 -2.636 1.00 61.31 C ATOM 808 CG HIS A 74 20.658 18.097 -1.816 1.00 42.10 C ATOM 809 ND1 HIS A 74 21.001 19.341 -2.303 1.00 60.32 N ATOM 810 CD2 HIS A 74 20.267 18.291 -0.535 1.00 13.31 C ATOM 811 CE1 HIS A 74 20.826 20.246 -1.357 1.00 32.53 C ATOM 812 NE2 HIS A 74 20.380 19.635 -0.274 1.00 22.33 N ATOM 0 H HIS A 74 22.568 16.135 -1.083 1.00 40.44 H new ATOM 0 HA HIS A 74 19.745 15.543 -1.249 1.00 41.04 H new ATOM 0 HB2 HIS A 74 21.669 16.858 -3.207 1.00 61.31 H new ATOM 0 HB3 HIS A 74 19.923 16.840 -3.357 1.00 61.31 H new ATOM 0 HD2 HIS A 74 19.929 17.531 0.154 1.00 13.31 H new ATOM 0 HE1 HIS A 74 21.015 21.305 -1.453 1.00 32.53 H new ATOM 0 HE2 HIS A 74 20.156 20.088 0.612 1.00 22.33 H new ATOM 820 N ARG A 75 21.936 13.985 -3.153 1.00 21.23 N ATOM 821 CA ARG A 75 22.119 12.839 -4.036 1.00 11.31 C ATOM 822 C ARG A 75 21.561 11.569 -3.401 1.00 74.11 C ATOM 823 O ARG A 75 20.765 10.855 -4.012 1.00 21.54 O ATOM 824 CB ARG A 75 23.602 12.650 -4.361 1.00 52.50 C ATOM 825 CG ARG A 75 23.900 12.622 -5.851 1.00 53.12 C ATOM 826 CD ARG A 75 25.301 12.102 -6.129 1.00 44.13 C ATOM 827 NE ARG A 75 26.198 13.162 -6.583 1.00 62.54 N ATOM 828 CZ ARG A 75 26.837 13.987 -5.761 1.00 75.31 C ATOM 829 NH1 ARG A 75 26.678 13.875 -4.450 1.00 31.14 N ATOM 830 NH2 ARG A 75 27.636 14.926 -6.251 1.00 20.25 N ATOM 0 H ARG A 75 22.799 14.469 -2.905 1.00 21.23 H new ATOM 0 HA ARG A 75 21.573 13.033 -4.959 1.00 11.31 H new ATOM 0 HB2 ARG A 75 24.172 13.457 -3.900 1.00 52.50 H new ATOM 0 HB3 ARG A 75 23.948 11.719 -3.912 1.00 52.50 H new ATOM 0 HG2 ARG A 75 23.169 11.991 -6.357 1.00 53.12 H new ATOM 0 HG3 ARG A 75 23.795 13.626 -6.263 1.00 53.12 H new ATOM 0 HD2 ARG A 75 25.705 11.648 -5.224 1.00 44.13 H new ATOM 0 HD3 ARG A 75 25.254 11.319 -6.885 1.00 44.13 H new ATOM 0 HE ARG A 75 26.342 13.275 -7.587 1.00 62.54 H new ATOM 0 HH11 ARG A 75 26.064 13.154 -4.070 1.00 31.14 H new ATOM 0 HH12 ARG A 75 27.170 14.509 -3.821 1.00 31.14 H new ATOM 0 HH21 ARG A 75 27.760 15.015 -7.260 1.00 20.25 H new ATOM 0 HH22 ARG A 75 28.126 15.559 -5.619 1.00 20.25 H new ATOM 844 N LYS A 76 21.983 11.293 -2.172 1.00 62.10 N ATOM 845 CA LYS A 76 21.526 10.110 -1.453 1.00 30.21 C ATOM 846 C LYS A 76 20.034 10.201 -1.148 1.00 3.12 C ATOM 847 O LYS A 76 19.396 9.201 -0.819 1.00 2.14 O ATOM 848 CB LYS A 76 22.314 9.942 -0.152 1.00 1.21 C ATOM 849 CG LYS A 76 23.818 9.875 -0.356 1.00 12.21 C ATOM 850 CD LYS A 76 24.567 10.081 0.950 1.00 44.24 C ATOM 851 CE LYS A 76 24.227 9.000 1.964 1.00 2.43 C ATOM 852 NZ LYS A 76 25.442 8.277 2.433 1.00 52.41 N ATOM 0 H LYS A 76 22.642 11.873 -1.653 1.00 62.10 H new ATOM 0 HA LYS A 76 21.697 9.241 -2.089 1.00 30.21 H new ATOM 0 HB2 LYS A 76 22.083 10.774 0.513 1.00 1.21 H new ATOM 0 HB3 LYS A 76 21.983 9.032 0.349 1.00 1.21 H new ATOM 0 HG2 LYS A 76 24.086 8.908 -0.782 1.00 12.21 H new ATOM 0 HG3 LYS A 76 24.123 10.635 -1.075 1.00 12.21 H new ATOM 0 HD2 LYS A 76 25.640 10.078 0.759 1.00 44.24 H new ATOM 0 HD3 LYS A 76 24.319 11.059 1.362 1.00 44.24 H new ATOM 0 HE2 LYS A 76 23.720 9.450 2.818 1.00 2.43 H new ATOM 0 HE3 LYS A 76 23.531 8.289 1.518 1.00 2.43 H new ATOM 0 HZ1 LYS A 76 25.168 7.549 3.123 1.00 52.41 H new ATOM 0 HZ2 LYS A 76 25.912 7.827 1.622 1.00 52.41 H new ATOM 0 HZ3 LYS A 76 26.095 8.950 2.882 1.00 52.41 H new ATOM 866 N ARG A 77 19.484 11.406 -1.261 1.00 25.23 N ATOM 867 CA ARG A 77 18.068 11.627 -0.997 1.00 73.21 C ATOM 868 C ARG A 77 17.217 11.171 -2.179 1.00 42.12 C ATOM 869 O ARG A 77 16.046 10.828 -2.018 1.00 13.12 O ATOM 870 CB ARG A 77 17.806 13.106 -0.707 1.00 32.33 C ATOM 871 CG ARG A 77 16.539 13.354 0.096 1.00 60.23 C ATOM 872 CD ARG A 77 16.687 14.558 1.013 1.00 62.14 C ATOM 873 NE ARG A 77 16.192 15.783 0.391 1.00 12.23 N ATOM 874 CZ ARG A 77 16.202 16.968 0.992 1.00 21.10 C ATOM 875 NH1 ARG A 77 16.680 17.087 2.223 1.00 64.41 N ATOM 876 NH2 ARG A 77 15.734 18.037 0.361 1.00 12.22 N ATOM 0 H ARG A 77 19.998 12.244 -1.534 1.00 25.23 H new ATOM 0 HA ARG A 77 17.791 11.038 -0.123 1.00 73.21 H new ATOM 0 HB2 ARG A 77 18.657 13.517 -0.164 1.00 32.33 H new ATOM 0 HB3 ARG A 77 17.739 13.646 -1.651 1.00 32.33 H new ATOM 0 HG2 ARG A 77 15.702 13.514 -0.583 1.00 60.23 H new ATOM 0 HG3 ARG A 77 16.304 12.470 0.689 1.00 60.23 H new ATOM 0 HD2 ARG A 77 16.143 14.377 1.940 1.00 62.14 H new ATOM 0 HD3 ARG A 77 17.737 14.685 1.279 1.00 62.14 H new ATOM 0 HE ARG A 77 15.818 15.726 -0.556 1.00 12.23 H new ATOM 0 HH11 ARG A 77 17.041 16.268 2.711 1.00 64.41 H new ATOM 0 HH12 ARG A 77 16.686 17.998 2.682 1.00 64.41 H new ATOM 0 HH21 ARG A 77 15.366 17.950 -0.586 1.00 12.22 H new ATOM 0 HH22 ARG A 77 15.742 18.946 0.823 1.00 12.22 H new ATOM 890 N ILE A 78 17.815 11.171 -3.366 1.00 73.10 N ATOM 891 CA ILE A 78 17.112 10.757 -4.574 1.00 42.23 C ATOM 892 C ILE A 78 17.265 9.259 -4.813 1.00 33.20 C ATOM 893 O ILE A 78 16.276 8.535 -4.935 1.00 71.42 O ATOM 894 CB ILE A 78 17.625 11.517 -5.812 1.00 13.52 C ATOM 895 CG1 ILE A 78 17.377 13.019 -5.653 1.00 40.05 C ATOM 896 CG2 ILE A 78 16.951 10.994 -7.072 1.00 23.15 C ATOM 897 CD1 ILE A 78 18.639 13.850 -5.724 1.00 52.32 C ATOM 0 H ILE A 78 18.784 11.453 -3.517 1.00 73.10 H new ATOM 0 HA ILE A 78 16.059 10.993 -4.423 1.00 42.23 H new ATOM 0 HB ILE A 78 18.699 11.352 -5.903 1.00 13.52 H new ATOM 0 HG12 ILE A 78 16.689 13.350 -6.431 1.00 40.05 H new ATOM 0 HG13 ILE A 78 16.886 13.199 -4.696 1.00 40.05 H new ATOM 0 HG21 ILE A 78 17.324 11.541 -7.938 1.00 23.15 H new ATOM 0 HG22 ILE A 78 17.173 9.933 -7.190 1.00 23.15 H new ATOM 0 HG23 ILE A 78 15.873 11.133 -6.992 1.00 23.15 H new ATOM 0 HD11 ILE A 78 18.388 14.904 -5.604 1.00 52.32 H new ATOM 0 HD12 ILE A 78 19.320 13.546 -4.929 1.00 52.32 H new ATOM 0 HD13 ILE A 78 19.120 13.700 -6.691 1.00 52.32 H new ATOM 909 N LEU A 79 18.509 8.799 -4.877 1.00 5.33 N ATOM 910 CA LEU A 79 18.793 7.386 -5.099 1.00 33.52 C ATOM 911 C LEU A 79 18.092 6.520 -4.056 1.00 64.44 C ATOM 912 O LEU A 79 17.686 5.393 -4.342 1.00 42.24 O ATOM 913 CB LEU A 79 20.301 7.135 -5.057 1.00 21.42 C ATOM 914 CG LEU A 79 21.096 7.620 -6.269 1.00 62.04 C ATOM 915 CD1 LEU A 79 22.461 8.137 -5.841 1.00 13.02 C ATOM 916 CD2 LEU A 79 21.244 6.503 -7.292 1.00 63.20 C ATOM 0 H LEU A 79 19.338 9.385 -4.778 1.00 5.33 H new ATOM 0 HA LEU A 79 18.414 7.115 -6.084 1.00 33.52 H new ATOM 0 HB2 LEU A 79 20.705 7.617 -4.166 1.00 21.42 H new ATOM 0 HB3 LEU A 79 20.468 6.064 -4.943 1.00 21.42 H new ATOM 0 HG LEU A 79 20.549 8.441 -6.733 1.00 62.04 H new ATOM 0 HD11 LEU A 79 23.012 8.478 -6.717 1.00 13.02 H new ATOM 0 HD12 LEU A 79 22.334 8.968 -5.147 1.00 13.02 H new ATOM 0 HD13 LEU A 79 23.016 7.337 -5.352 1.00 13.02 H new ATOM 0 HD21 LEU A 79 21.813 6.867 -8.148 1.00 63.20 H new ATOM 0 HD22 LEU A 79 21.768 5.662 -6.839 1.00 63.20 H new ATOM 0 HD23 LEU A 79 20.257 6.180 -7.623 1.00 63.20 H new ATOM 928 N ARG A 80 17.953 7.054 -2.848 1.00 10.23 N ATOM 929 CA ARG A 80 17.301 6.331 -1.763 1.00 33.30 C ATOM 930 C ARG A 80 15.829 6.084 -2.082 1.00 21.40 C ATOM 931 O ARG A 80 15.205 5.179 -1.525 1.00 2.43 O ATOM 932 CB ARG A 80 17.426 7.111 -0.453 1.00 54.23 C ATOM 933 CG ARG A 80 16.651 6.494 0.700 1.00 55.54 C ATOM 934 CD ARG A 80 17.239 6.894 2.044 1.00 50.44 C ATOM 935 NE ARG A 80 18.459 6.152 2.350 1.00 51.13 N ATOM 936 CZ ARG A 80 19.096 6.233 3.512 1.00 5.41 C ATOM 937 NH1 ARG A 80 18.632 7.020 4.473 1.00 20.12 N ATOM 938 NH2 ARG A 80 20.201 5.527 3.715 1.00 30.43 N ATOM 0 H ARG A 80 18.283 7.985 -2.595 1.00 10.23 H new ATOM 0 HA ARG A 80 17.798 5.367 -1.652 1.00 33.30 H new ATOM 0 HB2 ARG A 80 18.479 7.177 -0.178 1.00 54.23 H new ATOM 0 HB3 ARG A 80 17.074 8.130 -0.612 1.00 54.23 H new ATOM 0 HG2 ARG A 80 15.609 6.809 0.649 1.00 55.54 H new ATOM 0 HG3 ARG A 80 16.660 5.408 0.606 1.00 55.54 H new ATOM 0 HD2 ARG A 80 17.455 7.962 2.042 1.00 50.44 H new ATOM 0 HD3 ARG A 80 16.502 6.720 2.828 1.00 50.44 H new ATOM 0 HE ARG A 80 18.843 5.538 1.632 1.00 51.13 H new ATOM 0 HH11 ARG A 80 17.784 7.565 4.321 1.00 20.12 H new ATOM 0 HH12 ARG A 80 19.124 7.080 5.365 1.00 20.12 H new ATOM 0 HH21 ARG A 80 20.562 4.921 2.978 1.00 30.43 H new ATOM 0 HH22 ARG A 80 20.690 5.590 4.608 1.00 30.43 H new ATOM 952 N LEU A 81 15.280 6.893 -2.981 1.00 62.21 N ATOM 953 CA LEU A 81 13.881 6.763 -3.375 1.00 25.25 C ATOM 954 C LEU A 81 13.746 5.901 -4.626 1.00 55.50 C ATOM 955 O LEU A 81 12.752 5.194 -4.801 1.00 45.00 O ATOM 956 CB LEU A 81 13.271 8.143 -3.623 1.00 13.13 C ATOM 957 CG LEU A 81 11.761 8.176 -3.860 1.00 75.03 C ATOM 958 CD1 LEU A 81 11.021 8.450 -2.560 1.00 23.53 C ATOM 959 CD2 LEU A 81 11.408 9.223 -4.907 1.00 11.13 C ATOM 0 H LEU A 81 15.782 7.646 -3.451 1.00 62.21 H new ATOM 0 HA LEU A 81 13.343 6.276 -2.562 1.00 25.25 H new ATOM 0 HB2 LEU A 81 13.498 8.778 -2.767 1.00 13.13 H new ATOM 0 HB3 LEU A 81 13.764 8.586 -4.488 1.00 13.13 H new ATOM 0 HG LEU A 81 11.450 7.199 -4.232 1.00 75.03 H new ATOM 0 HD11 LEU A 81 9.948 8.470 -2.749 1.00 23.53 H new ATOM 0 HD12 LEU A 81 11.248 7.664 -1.840 1.00 23.53 H new ATOM 0 HD13 LEU A 81 11.336 9.413 -2.158 1.00 23.53 H new ATOM 0 HD21 LEU A 81 10.329 9.232 -5.063 1.00 11.13 H new ATOM 0 HD22 LEU A 81 11.734 10.205 -4.564 1.00 11.13 H new ATOM 0 HD23 LEU A 81 11.908 8.982 -5.845 1.00 11.13 H new ATOM 971 N LEU A 82 14.750 5.964 -5.493 1.00 1.31 N ATOM 972 CA LEU A 82 14.744 5.188 -6.728 1.00 44.11 C ATOM 973 C LEU A 82 14.666 3.694 -6.432 1.00 22.10 C ATOM 974 O LEU A 82 13.988 2.947 -7.136 1.00 54.14 O ATOM 975 CB LEU A 82 15.998 5.492 -7.550 1.00 62.22 C ATOM 976 CG LEU A 82 15.823 5.483 -9.069 1.00 42.12 C ATOM 977 CD1 LEU A 82 17.090 5.969 -9.755 1.00 44.13 C ATOM 978 CD2 LEU A 82 15.452 4.090 -9.555 1.00 61.34 C ATOM 0 H LEU A 82 15.579 6.544 -5.364 1.00 1.31 H new ATOM 0 HA LEU A 82 13.862 5.472 -7.303 1.00 44.11 H new ATOM 0 HB2 LEU A 82 16.374 6.471 -7.253 1.00 62.22 H new ATOM 0 HB3 LEU A 82 16.765 4.763 -7.288 1.00 62.22 H new ATOM 0 HG LEU A 82 15.011 6.164 -9.326 1.00 42.12 H new ATOM 0 HD11 LEU A 82 16.947 5.956 -10.835 1.00 44.13 H new ATOM 0 HD12 LEU A 82 17.312 6.986 -9.431 1.00 44.13 H new ATOM 0 HD13 LEU A 82 17.921 5.314 -9.491 1.00 44.13 H new ATOM 0 HD21 LEU A 82 15.332 4.103 -10.638 1.00 61.34 H new ATOM 0 HD22 LEU A 82 16.242 3.388 -9.286 1.00 61.34 H new ATOM 0 HD23 LEU A 82 14.517 3.779 -9.090 1.00 61.34 H new ATOM 990 N GLN A 83 15.363 3.266 -5.384 1.00 44.24 N ATOM 991 CA GLN A 83 15.371 1.861 -4.995 1.00 2.25 C ATOM 992 C GLN A 83 13.980 1.408 -4.564 1.00 1.12 C ATOM 993 O GLN A 83 13.480 0.380 -5.022 1.00 40.22 O ATOM 994 CB GLN A 83 16.370 1.631 -3.859 1.00 71.41 C ATOM 995 CG GLN A 83 17.780 1.332 -4.341 1.00 5.22 C ATOM 996 CD GLN A 83 18.787 1.291 -3.208 1.00 45.13 C ATOM 997 OE1 GLN A 83 19.263 2.329 -2.747 1.00 14.13 O ATOM 998 NE2 GLN A 83 19.119 0.088 -2.754 1.00 13.23 N ATOM 0 H GLN A 83 15.929 3.872 -4.790 1.00 44.24 H new ATOM 0 HA GLN A 83 15.673 1.271 -5.861 1.00 2.25 H new ATOM 0 HB2 GLN A 83 16.393 2.515 -3.222 1.00 71.41 H new ATOM 0 HB3 GLN A 83 16.022 0.802 -3.243 1.00 71.41 H new ATOM 0 HG2 GLN A 83 17.786 0.375 -4.863 1.00 5.22 H new ATOM 0 HG3 GLN A 83 18.082 2.091 -5.063 1.00 5.22 H new ATOM 0 HE21 GLN A 83 18.700 -0.746 -3.165 1.00 13.23 H new ATOM 0 HE22 GLN A 83 19.793 -0.002 -1.994 1.00 13.23 H new