USER MOD reduce.3.24.130724 H: found=0, std=0, add=492, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 494 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 7 LYS NZ :NH3+ 176:sc= -0.304 (180deg=-0.333) USER MOD Single : A 10 SER OG : rot 180:sc= -0.325 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.0715 X(o=-0.071,f=-0.11) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0.00112 (180deg=0.00112) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 GLN : amide:sc= 0 X(o=0,f=-0.031) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 67 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 68 LYS NZ :NH3+ 167:sc=-0.00421 (180deg=-0.068) USER MOD Single : A 69 SER OG : rot 180:sc= 0 USER MOD Single : A 70 SER OG : rot 99:sc= -0.0745 USER MOD Single : A 76 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 41 N CYS A 4 9.131 -3.154 -5.907 1.00 52.22 N ATOM 42 CA CYS A 4 9.377 -4.300 -6.773 1.00 21.31 C ATOM 43 C CYS A 4 10.869 -4.610 -6.856 1.00 74.32 C ATOM 44 O CYS A 4 11.697 -3.865 -6.331 1.00 44.11 O ATOM 45 CB CYS A 4 8.822 -4.035 -8.175 1.00 51.15 C ATOM 46 SG CYS A 4 9.714 -2.740 -9.095 1.00 11.12 S ATOM 0 HA CYS A 4 8.868 -5.163 -6.344 1.00 21.31 H new ATOM 0 HB2 CYS A 4 8.855 -4.961 -8.748 1.00 51.15 H new ATOM 0 HB3 CYS A 4 7.773 -3.749 -8.091 1.00 51.15 H new ATOM 51 N ILE A 5 11.204 -5.713 -7.517 1.00 31.52 N ATOM 52 CA ILE A 5 12.595 -6.119 -7.669 1.00 72.10 C ATOM 53 C ILE A 5 13.311 -5.256 -8.702 1.00 53.01 C ATOM 54 O ILE A 5 12.958 -5.260 -9.881 1.00 4.05 O ATOM 55 CB ILE A 5 12.707 -7.597 -8.086 1.00 12.53 C ATOM 56 CG1 ILE A 5 12.036 -8.496 -7.045 1.00 62.43 C ATOM 57 CG2 ILE A 5 14.166 -7.987 -8.268 1.00 31.52 C ATOM 58 CD1 ILE A 5 11.663 -9.862 -7.576 1.00 31.22 C ATOM 0 H ILE A 5 10.531 -6.341 -7.956 1.00 31.52 H new ATOM 0 HA ILE A 5 13.070 -5.986 -6.697 1.00 72.10 H new ATOM 0 HB ILE A 5 12.194 -7.730 -9.038 1.00 12.53 H new ATOM 0 HG12 ILE A 5 12.707 -8.617 -6.195 1.00 62.43 H new ATOM 0 HG13 ILE A 5 11.138 -8.002 -6.675 1.00 62.43 H new ATOM 0 HG21 ILE A 5 14.229 -9.035 -8.563 1.00 31.52 H new ATOM 0 HG22 ILE A 5 14.615 -7.365 -9.042 1.00 31.52 H new ATOM 0 HG23 ILE A 5 14.701 -7.841 -7.330 1.00 31.52 H new ATOM 0 HD11 ILE A 5 11.192 -10.444 -6.784 1.00 31.22 H new ATOM 0 HD12 ILE A 5 10.967 -9.752 -8.408 1.00 31.22 H new ATOM 0 HD13 ILE A 5 12.560 -10.376 -7.920 1.00 31.22 H new ATOM 70 N ARG A 6 14.319 -4.516 -8.251 1.00 34.14 N ATOM 71 CA ARG A 6 15.086 -3.648 -9.136 1.00 41.52 C ATOM 72 C ARG A 6 15.612 -4.426 -10.339 1.00 31.32 C ATOM 73 O ARG A 6 15.892 -5.621 -10.245 1.00 14.52 O ATOM 74 CB ARG A 6 16.251 -3.011 -8.377 1.00 30.43 C ATOM 75 CG ARG A 6 15.820 -1.951 -7.378 1.00 22.22 C ATOM 76 CD ARG A 6 15.550 -2.553 -6.008 1.00 30.33 C ATOM 77 NE ARG A 6 15.583 -1.546 -4.951 1.00 51.53 N ATOM 78 CZ ARG A 6 14.582 -0.711 -4.699 1.00 44.12 C ATOM 79 NH1 ARG A 6 13.474 -0.761 -5.424 1.00 51.33 N1+ ATOM 80 NH2 ARG A 6 14.688 0.179 -3.720 1.00 11.21 N ATOM 0 H ARG A 6 14.623 -4.500 -7.278 1.00 34.14 H new ATOM 0 HA ARG A 6 14.423 -2.861 -9.496 1.00 41.52 H new ATOM 0 HB2 ARG A 6 16.801 -3.791 -7.851 1.00 30.43 H new ATOM 0 HB3 ARG A 6 16.939 -2.564 -9.094 1.00 30.43 H new ATOM 0 HG2 ARG A 6 16.596 -1.190 -7.296 1.00 22.22 H new ATOM 0 HG3 ARG A 6 14.921 -1.452 -7.741 1.00 22.22 H new ATOM 0 HD2 ARG A 6 14.576 -3.042 -6.013 1.00 30.33 H new ATOM 0 HD3 ARG A 6 16.292 -3.323 -5.798 1.00 30.33 H new ATOM 0 HE ARG A 6 16.422 -1.480 -4.374 1.00 51.53 H new ATOM 0 HH11 ARG A 6 13.388 -1.442 -6.178 1.00 51.33 H new ATOM 0 HH12 ARG A 6 12.707 -0.118 -5.228 1.00 51.33 H new ATOM 0 HH21 ARG A 6 15.539 0.222 -3.160 1.00 11.21 H new ATOM 0 HH22 ARG A 6 13.918 0.820 -3.528 1.00 11.21 H new ATOM 94 N LYS A 7 15.744 -3.740 -11.469 1.00 12.45 N ATOM 95 CA LYS A 7 16.237 -4.365 -12.690 1.00 74.33 C ATOM 96 C LYS A 7 17.685 -4.818 -12.525 1.00 3.13 C ATOM 97 O LYS A 7 18.464 -4.186 -11.812 1.00 45.21 O ATOM 98 CB LYS A 7 16.129 -3.390 -13.865 1.00 25.23 C ATOM 99 CG LYS A 7 16.856 -3.860 -15.114 1.00 71.33 C ATOM 100 CD LYS A 7 16.712 -2.862 -16.252 1.00 42.04 C ATOM 101 CE LYS A 7 17.287 -1.504 -15.878 1.00 22.14 C ATOM 102 NZ LYS A 7 18.723 -1.598 -15.491 1.00 43.20 N1+ ATOM 0 H LYS A 7 15.516 -2.750 -11.564 1.00 12.45 H new ATOM 0 HA LYS A 7 15.622 -5.241 -12.893 1.00 74.33 H new ATOM 0 HB2 LYS A 7 15.077 -3.236 -14.103 1.00 25.23 H new ATOM 0 HB3 LYS A 7 16.532 -2.423 -13.562 1.00 25.23 H new ATOM 0 HG2 LYS A 7 17.912 -4.006 -14.888 1.00 71.33 H new ATOM 0 HG3 LYS A 7 16.460 -4.827 -15.424 1.00 71.33 H new ATOM 0 HD2 LYS A 7 17.221 -3.242 -17.138 1.00 42.04 H new ATOM 0 HD3 LYS A 7 15.659 -2.754 -16.511 1.00 42.04 H new ATOM 0 HE2 LYS A 7 17.182 -0.820 -16.720 1.00 22.14 H new ATOM 0 HE3 LYS A 7 16.715 -1.082 -15.052 1.00 22.14 H new ATOM 0 HZ1 LYS A 7 19.097 -0.645 -15.309 1.00 43.20 H new ATOM 0 HZ2 LYS A 7 18.814 -2.176 -14.631 1.00 43.20 H new ATOM 0 HZ3 LYS A 7 19.262 -2.039 -16.263 1.00 43.20 H new ATOM 116 N TRP A 8 18.036 -5.913 -13.186 1.00 12.14 N ATOM 117 CA TRP A 8 19.391 -6.450 -13.112 1.00 60.14 C ATOM 118 C TRP A 8 19.816 -6.653 -11.662 1.00 43.13 C ATOM 119 O TRP A 8 20.872 -6.179 -11.243 1.00 71.13 O ATOM 120 CB TRP A 8 20.371 -5.513 -13.819 1.00 3.43 C ATOM 121 CG TRP A 8 20.407 -5.702 -15.305 1.00 52.22 C ATOM 122 CD1 TRP A 8 20.231 -4.741 -16.258 1.00 3.11 C ATOM 123 CD2 TRP A 8 20.633 -6.929 -16.007 1.00 13.05 C ATOM 124 NE1 TRP A 8 20.334 -5.295 -17.511 1.00 62.13 N ATOM 125 CE2 TRP A 8 20.580 -6.637 -17.385 1.00 53.22 C ATOM 126 CE3 TRP A 8 20.875 -8.247 -15.608 1.00 2.53 C ATOM 127 CZ2 TRP A 8 20.760 -7.614 -18.360 1.00 42.03 C ATOM 128 CZ3 TRP A 8 21.053 -9.215 -16.577 1.00 23.11 C ATOM 129 CH2 TRP A 8 20.996 -8.895 -17.940 1.00 64.05 C ATOM 0 H TRP A 8 17.402 -6.448 -13.780 1.00 12.14 H new ATOM 0 HA TRP A 8 19.401 -7.418 -13.612 1.00 60.14 H new ATOM 0 HB2 TRP A 8 20.099 -4.481 -13.598 1.00 3.43 H new ATOM 0 HB3 TRP A 8 21.371 -5.673 -13.415 1.00 3.43 H new ATOM 0 HD1 TRP A 8 20.039 -3.697 -16.057 1.00 3.11 H new ATOM 0 HE1 TRP A 8 20.242 -4.789 -18.392 1.00 62.13 H new ATOM 0 HE3 TRP A 8 20.922 -8.504 -14.560 1.00 2.53 H new ATOM 0 HZ2 TRP A 8 20.715 -7.370 -19.411 1.00 42.03 H new ATOM 0 HZ3 TRP A 8 21.239 -10.236 -16.279 1.00 23.11 H new ATOM 0 HH2 TRP A 8 21.141 -9.674 -18.673 1.00 64.05 H new ATOM 140 N LEU A 9 18.989 -7.362 -10.901 1.00 24.33 N ATOM 141 CA LEU A 9 19.282 -7.628 -9.497 1.00 13.42 C ATOM 142 C LEU A 9 19.237 -9.124 -9.206 1.00 32.14 C ATOM 143 O LEU A 9 20.274 -9.766 -9.041 1.00 32.51 O ATOM 144 CB LEU A 9 18.284 -6.893 -8.599 1.00 64.42 C ATOM 145 CG LEU A 9 18.455 -7.102 -7.095 1.00 13.01 C ATOM 146 CD1 LEU A 9 18.326 -5.780 -6.354 1.00 21.52 C ATOM 147 CD2 LEU A 9 17.436 -8.107 -6.577 1.00 2.10 C ATOM 0 H LEU A 9 18.111 -7.762 -11.232 1.00 24.33 H new ATOM 0 HA LEU A 9 20.288 -7.265 -9.286 1.00 13.42 H new ATOM 0 HB2 LEU A 9 18.356 -5.826 -8.808 1.00 64.42 H new ATOM 0 HB3 LEU A 9 17.277 -7.205 -8.877 1.00 64.42 H new ATOM 0 HG LEU A 9 19.453 -7.500 -6.914 1.00 13.01 H new ATOM 0 HD11 LEU A 9 18.451 -5.949 -5.284 1.00 21.52 H new ATOM 0 HD12 LEU A 9 19.094 -5.090 -6.704 1.00 21.52 H new ATOM 0 HD13 LEU A 9 17.341 -5.352 -6.542 1.00 21.52 H new ATOM 0 HD21 LEU A 9 17.573 -8.244 -5.504 1.00 2.10 H new ATOM 0 HD22 LEU A 9 16.429 -7.737 -6.770 1.00 2.10 H new ATOM 0 HD23 LEU A 9 17.576 -9.061 -7.085 1.00 2.10 H new ATOM 159 N SER A 10 18.029 -9.675 -9.146 1.00 45.25 N ATOM 160 CA SER A 10 17.849 -11.097 -8.875 1.00 64.14 C ATOM 161 C SER A 10 16.399 -11.513 -9.103 1.00 64.00 C ATOM 162 O SER A 10 15.498 -11.097 -8.374 1.00 53.42 O ATOM 163 CB SER A 10 18.263 -11.419 -7.438 1.00 54.12 C ATOM 164 OG SER A 10 18.965 -12.648 -7.373 1.00 65.41 O ATOM 0 H SER A 10 17.160 -9.158 -9.281 1.00 45.25 H new ATOM 0 HA SER A 10 18.483 -11.657 -9.563 1.00 64.14 H new ATOM 0 HB2 SER A 10 18.890 -10.617 -7.049 1.00 54.12 H new ATOM 0 HB3 SER A 10 17.378 -11.468 -6.804 1.00 54.12 H new ATOM 0 HG SER A 10 19.220 -12.830 -6.445 1.00 65.41 H new ATOM 170 N CYS A 11 16.181 -12.340 -10.121 1.00 71.34 N ATOM 171 CA CYS A 11 14.842 -12.814 -10.448 1.00 40.34 C ATOM 172 C CYS A 11 14.536 -14.122 -9.723 1.00 4.42 C ATOM 173 O CYS A 11 13.381 -14.532 -9.622 1.00 25.34 O ATOM 174 CB CYS A 11 14.703 -13.012 -11.959 1.00 32.52 C ATOM 175 SG CYS A 11 13.028 -13.483 -12.497 1.00 22.00 S ATOM 0 H CYS A 11 16.915 -12.695 -10.733 1.00 71.34 H new ATOM 0 HA CYS A 11 14.127 -12.060 -10.119 1.00 40.34 H new ATOM 0 HB2 CYS A 11 14.989 -12.089 -12.463 1.00 32.52 H new ATOM 0 HB3 CYS A 11 15.406 -13.781 -12.280 1.00 32.52 H new ATOM 180 N VAL A 12 15.581 -14.772 -9.221 1.00 1.33 N ATOM 181 CA VAL A 12 15.425 -16.032 -8.504 1.00 2.34 C ATOM 182 C VAL A 12 14.367 -15.917 -7.414 1.00 65.54 C ATOM 183 O VAL A 12 13.721 -16.901 -7.054 1.00 52.14 O ATOM 184 CB VAL A 12 16.754 -16.484 -7.868 1.00 70.43 C ATOM 185 CG1 VAL A 12 17.771 -16.830 -8.945 1.00 73.24 C ATOM 186 CG2 VAL A 12 17.293 -15.406 -6.940 1.00 54.01 C ATOM 0 H VAL A 12 16.545 -14.447 -9.298 1.00 1.33 H new ATOM 0 HA VAL A 12 15.109 -16.775 -9.236 1.00 2.34 H new ATOM 0 HB VAL A 12 16.568 -17.381 -7.277 1.00 70.43 H new ATOM 0 HG11 VAL A 12 18.703 -17.147 -8.477 1.00 73.24 H new ATOM 0 HG12 VAL A 12 17.383 -17.638 -9.565 1.00 73.24 H new ATOM 0 HG13 VAL A 12 17.956 -15.953 -9.565 1.00 73.24 H new ATOM 0 HG21 VAL A 12 18.232 -15.741 -6.499 1.00 54.01 H new ATOM 0 HG22 VAL A 12 17.465 -14.491 -7.507 1.00 54.01 H new ATOM 0 HG23 VAL A 12 16.569 -15.212 -6.148 1.00 54.01 H new ATOM 196 N ASP A 13 14.193 -14.708 -6.891 1.00 50.12 N ATOM 197 CA ASP A 13 13.210 -14.463 -5.842 1.00 21.44 C ATOM 198 C ASP A 13 11.791 -14.573 -6.390 1.00 13.52 C ATOM 199 O ASP A 13 11.096 -15.560 -6.147 1.00 20.24 O ATOM 200 CB ASP A 13 13.426 -13.080 -5.225 1.00 4.14 C ATOM 201 CG ASP A 13 14.754 -12.968 -4.502 1.00 12.14 C ATOM 202 OD1 ASP A 13 14.937 -13.671 -3.488 1.00 51.22 O1- ATOM 203 OD2 ASP A 13 15.609 -12.177 -4.952 1.00 63.11 O ATOM 0 H ASP A 13 14.720 -13.883 -7.176 1.00 50.12 H new ATOM 0 HA ASP A 13 13.342 -15.222 -5.070 1.00 21.44 H new ATOM 0 HB2 ASP A 13 13.378 -12.324 -6.009 1.00 4.14 H new ATOM 0 HB3 ASP A 13 12.617 -12.867 -4.527 1.00 4.14 H new ATOM 208 N ARG A 14 11.366 -13.554 -7.130 1.00 34.15 N ATOM 209 CA ARG A 14 10.029 -13.536 -7.710 1.00 11.34 C ATOM 210 C ARG A 14 10.058 -12.964 -9.125 1.00 1.34 C ATOM 211 O ARG A 14 10.418 -11.804 -9.330 1.00 5.14 O ATOM 212 CB ARG A 14 9.081 -12.714 -6.836 1.00 44.02 C ATOM 213 CG ARG A 14 9.134 -13.087 -5.363 1.00 11.43 C ATOM 214 CD ARG A 14 8.371 -12.087 -4.507 1.00 33.34 C ATOM 215 NE ARG A 14 7.163 -12.670 -3.932 1.00 31.23 N ATOM 216 CZ ARG A 14 7.166 -13.481 -2.880 1.00 33.30 C ATOM 217 NH1 ARG A 14 8.310 -13.804 -2.293 1.00 64.12 N1+ ATOM 218 NH2 ARG A 14 6.024 -13.972 -2.415 1.00 13.11 N ATOM 0 H ARG A 14 11.929 -12.730 -7.342 1.00 34.15 H new ATOM 0 HA ARG A 14 9.668 -14.563 -7.759 1.00 11.34 H new ATOM 0 HB2 ARG A 14 9.325 -11.657 -6.944 1.00 44.02 H new ATOM 0 HB3 ARG A 14 8.061 -12.844 -7.199 1.00 44.02 H new ATOM 0 HG2 ARG A 14 8.713 -14.083 -5.223 1.00 11.43 H new ATOM 0 HG3 ARG A 14 10.172 -13.131 -5.035 1.00 11.43 H new ATOM 0 HD2 ARG A 14 9.017 -11.728 -3.706 1.00 33.34 H new ATOM 0 HD3 ARG A 14 8.103 -11.221 -5.113 1.00 33.34 H new ATOM 0 HE ARG A 14 6.267 -12.442 -4.362 1.00 31.23 H new ATOM 0 HH11 ARG A 14 9.189 -13.430 -2.649 1.00 64.12 H new ATOM 0 HH12 ARG A 14 8.311 -14.427 -1.485 1.00 64.12 H new ATOM 0 HH21 ARG A 14 5.142 -13.727 -2.866 1.00 13.11 H new ATOM 0 HH22 ARG A 14 6.028 -14.595 -1.607 1.00 13.11 H new ATOM 232 N LYS A 15 9.678 -13.785 -10.097 1.00 52.10 N ATOM 233 CA LYS A 15 9.659 -13.362 -11.493 1.00 21.15 C ATOM 234 C LYS A 15 8.368 -12.619 -11.819 1.00 23.41 C ATOM 235 O LYS A 15 8.376 -11.634 -12.556 1.00 3.31 O ATOM 236 CB LYS A 15 9.812 -14.572 -12.417 1.00 22.05 C ATOM 237 CG LYS A 15 8.689 -15.586 -12.279 1.00 60.24 C ATOM 238 CD LYS A 15 9.170 -16.995 -12.585 1.00 23.34 C ATOM 239 CE LYS A 15 8.387 -18.034 -11.797 1.00 43.34 C ATOM 240 NZ LYS A 15 7.144 -18.448 -12.506 1.00 34.55 N1+ ATOM 0 H LYS A 15 9.379 -14.748 -9.944 1.00 52.10 H new ATOM 0 HA LYS A 15 10.497 -12.684 -11.652 1.00 21.15 H new ATOM 0 HB2 LYS A 15 9.854 -14.227 -13.450 1.00 22.05 H new ATOM 0 HB3 LYS A 15 10.762 -15.063 -12.206 1.00 22.05 H new ATOM 0 HG2 LYS A 15 8.287 -15.550 -11.267 1.00 60.24 H new ATOM 0 HG3 LYS A 15 7.875 -15.323 -12.955 1.00 60.24 H new ATOM 0 HD2 LYS A 15 9.067 -17.192 -13.652 1.00 23.34 H new ATOM 0 HD3 LYS A 15 10.230 -17.079 -12.346 1.00 23.34 H new ATOM 0 HE2 LYS A 15 9.015 -18.908 -11.625 1.00 43.34 H new ATOM 0 HE3 LYS A 15 8.129 -17.629 -10.818 1.00 43.34 H new ATOM 0 HZ1 LYS A 15 6.639 -19.157 -11.936 1.00 34.55 H new ATOM 0 HZ2 LYS A 15 6.533 -17.619 -12.648 1.00 34.55 H new ATOM 0 HZ3 LYS A 15 7.391 -18.858 -13.429 1.00 34.55 H new ATOM 254 N ASN A 16 7.259 -13.098 -11.264 1.00 74.22 N ATOM 255 CA ASN A 16 5.959 -12.479 -11.496 1.00 2.32 C ATOM 256 C ASN A 16 5.900 -11.089 -10.871 1.00 61.22 C ATOM 257 O ASN A 16 4.997 -10.304 -11.161 1.00 13.45 O ATOM 258 CB ASN A 16 4.843 -13.355 -10.922 1.00 35.24 C ATOM 259 CG ASN A 16 3.463 -12.813 -11.237 1.00 64.51 C ATOM 260 OD1 ASN A 16 3.148 -12.518 -12.390 1.00 50.32 O ATOM 261 ND2 ASN A 16 2.631 -12.680 -10.211 1.00 31.22 N ATOM 0 H ASN A 16 7.235 -13.913 -10.651 1.00 74.22 H new ATOM 0 HA ASN A 16 5.818 -12.382 -12.572 1.00 2.32 H new ATOM 0 HB2 ASN A 16 4.934 -14.364 -11.323 1.00 35.24 H new ATOM 0 HB3 ASN A 16 4.963 -13.430 -9.841 1.00 35.24 H new ATOM 0 HD21 ASN A 16 1.688 -12.321 -10.362 1.00 31.22 H new ATOM 0 HD22 ASN A 16 2.934 -12.937 -9.272 1.00 31.22 H new ATOM 268 N ASP A 17 6.869 -10.790 -10.013 1.00 63.14 N ATOM 269 CA ASP A 17 6.929 -9.493 -9.347 1.00 4.05 C ATOM 270 C ASP A 17 8.253 -8.794 -9.639 1.00 14.43 C ATOM 271 O ASP A 17 8.784 -8.072 -8.795 1.00 10.22 O ATOM 272 CB ASP A 17 6.748 -9.661 -7.838 1.00 62.44 C ATOM 273 CG ASP A 17 5.364 -10.161 -7.472 1.00 12.13 C ATOM 274 OD1 ASP A 17 4.397 -9.798 -8.176 1.00 23.40 O1- ATOM 275 OD2 ASP A 17 5.248 -10.915 -6.484 1.00 64.23 O ATOM 0 H ASP A 17 7.624 -11.428 -9.762 1.00 63.14 H new ATOM 0 HA ASP A 17 6.119 -8.875 -9.735 1.00 4.05 H new ATOM 0 HB2 ASP A 17 7.495 -10.360 -7.461 1.00 62.44 H new ATOM 0 HB3 ASP A 17 6.928 -8.706 -7.345 1.00 62.44 H new ATOM 280 N CYS A 18 8.781 -9.014 -10.838 1.00 22.14 N ATOM 281 CA CYS A 18 10.044 -8.407 -11.241 1.00 12.03 C ATOM 282 C CYS A 18 9.981 -6.887 -11.116 1.00 12.24 C ATOM 283 O CYS A 18 10.601 -6.301 -10.229 1.00 15.22 O ATOM 284 CB CYS A 18 10.384 -8.797 -12.682 1.00 65.22 C ATOM 285 SG CYS A 18 11.457 -10.264 -12.821 1.00 64.10 S ATOM 0 H CYS A 18 8.354 -9.609 -11.548 1.00 22.14 H new ATOM 0 HA CYS A 18 10.825 -8.777 -10.577 1.00 12.03 H new ATOM 0 HB2 CYS A 18 9.458 -8.985 -13.225 1.00 65.22 H new ATOM 0 HB3 CYS A 18 10.874 -7.954 -13.170 1.00 65.22 H new ATOM 290 N CYS A 19 9.228 -6.257 -12.010 1.00 52.34 N ATOM 291 CA CYS A 19 9.083 -4.806 -12.001 1.00 50.21 C ATOM 292 C CYS A 19 8.220 -4.337 -13.169 1.00 44.05 C ATOM 293 O CYS A 19 7.590 -5.146 -13.850 1.00 61.25 O ATOM 294 CB CYS A 19 10.457 -4.135 -12.067 1.00 45.44 C ATOM 295 SG CYS A 19 10.732 -2.876 -10.780 1.00 3.21 S ATOM 0 H CYS A 19 8.708 -6.728 -12.750 1.00 52.34 H new ATOM 0 HA CYS A 19 8.590 -4.521 -11.071 1.00 50.21 H new ATOM 0 HB2 CYS A 19 11.228 -4.901 -11.982 1.00 45.44 H new ATOM 0 HB3 CYS A 19 10.576 -3.671 -13.046 1.00 45.44 H new ATOM 300 N GLU A 20 8.197 -3.028 -13.393 1.00 0.41 N ATOM 301 CA GLU A 20 7.411 -2.453 -14.478 1.00 21.12 C ATOM 302 C GLU A 20 8.225 -2.392 -15.768 1.00 12.24 C ATOM 303 O GLU A 20 9.195 -1.642 -15.868 1.00 33.41 O ATOM 304 CB GLU A 20 6.928 -1.051 -14.101 1.00 34.22 C ATOM 305 CG GLU A 20 6.159 -0.352 -15.210 1.00 61.45 C ATOM 306 CD GLU A 20 5.580 0.979 -14.771 1.00 22.34 C ATOM 307 OE1 GLU A 20 5.602 1.263 -13.555 1.00 41.52 O ATOM 308 OE2 GLU A 20 5.106 1.735 -15.643 1.00 2.13 O1- ATOM 0 H GLU A 20 8.713 -2.345 -12.838 1.00 0.41 H new ATOM 0 HA GLU A 20 6.546 -3.095 -14.644 1.00 21.12 H new ATOM 0 HB2 GLU A 20 6.293 -1.120 -13.218 1.00 34.22 H new ATOM 0 HB3 GLU A 20 7.789 -0.441 -13.827 1.00 34.22 H new ATOM 0 HG2 GLU A 20 6.821 -0.193 -16.061 1.00 61.45 H new ATOM 0 HG3 GLU A 20 5.352 -1.000 -15.551 1.00 61.45 H new ATOM 315 N GLY A 21 7.823 -3.188 -16.753 1.00 40.44 N ATOM 316 CA GLY A 21 8.525 -3.211 -18.024 1.00 52.55 C ATOM 317 C GLY A 21 9.760 -4.089 -17.987 1.00 53.30 C ATOM 318 O GLY A 21 10.762 -3.792 -18.638 1.00 0.22 O ATOM 0 H GLY A 21 7.023 -3.818 -16.694 1.00 40.44 H new ATOM 0 HA2 GLY A 21 7.851 -3.570 -18.802 1.00 52.55 H new ATOM 0 HA3 GLY A 21 8.813 -2.195 -18.295 1.00 52.55 H new ATOM 322 N LEU A 22 9.689 -5.174 -17.223 1.00 13.10 N ATOM 323 CA LEU A 22 10.811 -6.099 -17.102 1.00 41.51 C ATOM 324 C LEU A 22 10.367 -7.532 -17.378 1.00 64.04 C ATOM 325 O LEU A 22 9.173 -7.821 -17.431 1.00 31.15 O ATOM 326 CB LEU A 22 11.428 -6.003 -15.706 1.00 20.40 C ATOM 327 CG LEU A 22 12.197 -4.719 -15.398 1.00 3.03 C ATOM 328 CD1 LEU A 22 12.871 -4.812 -14.038 1.00 13.13 C ATOM 329 CD2 LEU A 22 13.226 -4.440 -16.485 1.00 73.44 C ATOM 0 H LEU A 22 8.867 -5.435 -16.678 1.00 13.10 H new ATOM 0 HA LEU A 22 11.561 -5.822 -17.843 1.00 41.51 H new ATOM 0 HB2 LEU A 22 10.631 -6.110 -14.970 1.00 20.40 H new ATOM 0 HB3 LEU A 22 12.103 -6.848 -15.570 1.00 20.40 H new ATOM 0 HG LEU A 22 11.488 -3.892 -15.374 1.00 3.03 H new ATOM 0 HD11 LEU A 22 13.413 -3.888 -13.837 1.00 13.13 H new ATOM 0 HD12 LEU A 22 12.116 -4.964 -13.267 1.00 13.13 H new ATOM 0 HD13 LEU A 22 13.568 -5.650 -14.034 1.00 13.13 H new ATOM 0 HD21 LEU A 22 13.764 -3.522 -16.249 1.00 73.44 H new ATOM 0 HD22 LEU A 22 13.931 -5.270 -16.541 1.00 73.44 H new ATOM 0 HD23 LEU A 22 12.721 -4.328 -17.444 1.00 73.44 H new ATOM 341 N GLU A 23 11.338 -8.423 -17.551 1.00 73.11 N ATOM 342 CA GLU A 23 11.046 -9.826 -17.819 1.00 72.50 C ATOM 343 C GLU A 23 12.144 -10.728 -17.262 1.00 73.15 C ATOM 344 O GLU A 23 13.333 -10.444 -17.414 1.00 53.25 O ATOM 345 CB GLU A 23 10.894 -10.060 -19.324 1.00 42.13 C ATOM 346 CG GLU A 23 9.450 -10.063 -19.797 1.00 54.44 C ATOM 347 CD GLU A 23 8.631 -11.171 -19.164 1.00 41.24 C ATOM 348 OE1 GLU A 23 8.617 -12.289 -19.720 1.00 33.22 O1- ATOM 349 OE2 GLU A 23 8.003 -10.919 -18.115 1.00 62.21 O ATOM 0 H GLU A 23 12.332 -8.199 -17.510 1.00 73.11 H new ATOM 0 HA GLU A 23 10.108 -10.076 -17.322 1.00 72.50 H new ATOM 0 HB2 GLU A 23 11.442 -9.285 -19.861 1.00 42.13 H new ATOM 0 HB3 GLU A 23 11.354 -11.013 -19.583 1.00 42.13 H new ATOM 0 HG2 GLU A 23 8.994 -9.101 -19.565 1.00 54.44 H new ATOM 0 HG3 GLU A 23 9.427 -10.173 -20.881 1.00 54.44 H new ATOM 356 N CYS A 24 11.738 -11.815 -16.616 1.00 3.15 N ATOM 357 CA CYS A 24 12.686 -12.757 -16.034 1.00 43.32 C ATOM 358 C CYS A 24 13.599 -13.344 -17.107 1.00 13.33 C ATOM 359 O CYS A 24 13.137 -13.767 -18.167 1.00 71.04 O ATOM 360 CB CYS A 24 11.940 -13.883 -15.313 1.00 63.05 C ATOM 361 SG CYS A 24 12.948 -14.775 -14.084 1.00 51.21 S ATOM 0 H CYS A 24 10.758 -12.066 -16.482 1.00 3.15 H new ATOM 0 HA CYS A 24 13.301 -12.217 -15.314 1.00 43.32 H new ATOM 0 HB2 CYS A 24 11.065 -13.464 -14.815 1.00 63.05 H new ATOM 0 HB3 CYS A 24 11.575 -14.595 -16.053 1.00 63.05 H new ATOM 366 N TYR A 25 14.897 -13.364 -16.825 1.00 42.15 N ATOM 367 CA TYR A 25 15.875 -13.896 -17.766 1.00 43.13 C ATOM 368 C TYR A 25 16.597 -15.104 -17.177 1.00 24.34 C ATOM 369 O TYR A 25 16.539 -15.352 -15.973 1.00 2.23 O ATOM 370 CB TYR A 25 16.890 -12.815 -18.143 1.00 24.23 C ATOM 371 CG TYR A 25 17.650 -13.116 -19.415 1.00 72.44 C ATOM 372 CD1 TYR A 25 16.979 -13.427 -20.592 1.00 1.13 C ATOM 373 CD2 TYR A 25 19.039 -13.090 -19.440 1.00 73.43 C ATOM 374 CE1 TYR A 25 17.670 -13.703 -21.755 1.00 40.22 C ATOM 375 CE2 TYR A 25 19.738 -13.363 -20.601 1.00 20.10 C ATOM 376 CZ TYR A 25 19.048 -13.669 -21.755 1.00 72.10 C ATOM 377 OH TYR A 25 19.741 -13.944 -22.913 1.00 42.01 O ATOM 0 H TYR A 25 15.296 -13.018 -15.952 1.00 42.15 H new ATOM 0 HA TYR A 25 15.343 -14.215 -18.662 1.00 43.13 H new ATOM 0 HB2 TYR A 25 16.370 -11.864 -18.257 1.00 24.23 H new ATOM 0 HB3 TYR A 25 17.600 -12.694 -17.325 1.00 24.23 H new ATOM 0 HD1 TYR A 25 15.899 -13.453 -20.597 1.00 1.13 H new ATOM 0 HD2 TYR A 25 19.582 -12.852 -18.537 1.00 73.43 H new ATOM 0 HE1 TYR A 25 17.133 -13.944 -22.661 1.00 40.22 H new ATOM 0 HE2 TYR A 25 20.818 -13.337 -20.604 1.00 20.10 H new ATOM 0 HH TYR A 25 20.704 -13.876 -22.742 1.00 42.01 H new ATOM 520 N VAL A 33 17.586 -13.298 -13.646 1.00 62.34 N ATOM 521 CA VAL A 33 17.407 -11.892 -13.302 1.00 22.01 C ATOM 522 C VAL A 33 16.507 -11.191 -14.314 1.00 53.22 C ATOM 523 O VAL A 33 16.477 -11.552 -15.490 1.00 65.03 O ATOM 524 CB VAL A 33 18.757 -11.154 -13.233 1.00 32.31 C ATOM 525 CG1 VAL A 33 18.555 -9.712 -12.794 1.00 3.23 C ATOM 526 CG2 VAL A 33 19.712 -11.878 -12.295 1.00 64.44 C ATOM 0 HA VAL A 33 16.937 -11.863 -12.319 1.00 22.01 H new ATOM 0 HB VAL A 33 19.199 -11.146 -14.229 1.00 32.31 H new ATOM 0 HG11 VAL A 33 19.520 -9.206 -12.751 1.00 3.23 H new ATOM 0 HG12 VAL A 33 17.909 -9.201 -13.508 1.00 3.23 H new ATOM 0 HG13 VAL A 33 18.091 -9.693 -11.808 1.00 3.23 H new ATOM 0 HG21 VAL A 33 20.661 -11.343 -12.258 1.00 64.44 H new ATOM 0 HG22 VAL A 33 19.279 -11.919 -11.295 1.00 64.44 H new ATOM 0 HG23 VAL A 33 19.881 -12.892 -12.659 1.00 64.44 H new ATOM 536 N CYS A 34 15.776 -10.184 -13.848 1.00 44.23 N ATOM 537 CA CYS A 34 14.874 -9.429 -14.710 1.00 2.34 C ATOM 538 C CYS A 34 15.658 -8.602 -15.724 1.00 74.42 C ATOM 539 O CYS A 34 16.782 -8.176 -15.458 1.00 63.45 O ATOM 540 CB CYS A 34 13.979 -8.515 -13.872 1.00 12.11 C ATOM 541 SG CYS A 34 13.218 -9.335 -12.434 1.00 33.54 S ATOM 0 H CYS A 34 15.791 -9.872 -12.877 1.00 44.23 H new ATOM 0 HA CYS A 34 14.249 -10.139 -15.252 1.00 2.34 H new ATOM 0 HB2 CYS A 34 14.569 -7.667 -13.523 1.00 12.11 H new ATOM 0 HB3 CYS A 34 13.190 -8.114 -14.508 1.00 12.11 H new ATOM 546 N VAL A 35 15.057 -8.378 -16.888 1.00 52.22 N ATOM 547 CA VAL A 35 15.697 -7.600 -17.942 1.00 73.22 C ATOM 548 C VAL A 35 14.705 -6.650 -18.605 1.00 34.14 C ATOM 549 O VAL A 35 13.496 -6.888 -18.621 1.00 74.20 O ATOM 550 CB VAL A 35 16.313 -8.513 -19.019 1.00 22.11 C ATOM 551 CG1 VAL A 35 17.521 -9.253 -18.464 1.00 55.34 C ATOM 552 CG2 VAL A 35 15.274 -9.493 -19.544 1.00 13.23 C ATOM 0 H VAL A 35 14.127 -8.724 -17.125 1.00 52.22 H new ATOM 0 HA VAL A 35 16.490 -7.021 -17.469 1.00 73.22 H new ATOM 0 HB VAL A 35 16.647 -7.892 -19.850 1.00 22.11 H new ATOM 0 HG11 VAL A 35 17.943 -9.893 -19.239 1.00 55.34 H new ATOM 0 HG12 VAL A 35 18.272 -8.532 -18.140 1.00 55.34 H new ATOM 0 HG13 VAL A 35 17.215 -9.864 -17.615 1.00 55.34 H new ATOM 0 HG21 VAL A 35 15.726 -10.130 -20.304 1.00 13.23 H new ATOM 0 HG22 VAL A 35 14.909 -10.110 -18.723 1.00 13.23 H new ATOM 0 HG23 VAL A 35 14.442 -8.941 -19.981 1.00 13.23 H new ATOM 562 N PRO A 36 15.224 -5.549 -19.166 1.00 14.42 N ATOM 563 CA PRO A 36 14.401 -4.542 -19.842 1.00 15.12 C ATOM 564 C PRO A 36 13.819 -5.053 -21.155 1.00 33.54 C ATOM 565 O PRO A 36 14.556 -5.446 -22.060 1.00 61.25 O ATOM 566 CB PRO A 36 15.384 -3.397 -20.102 1.00 24.35 C ATOM 567 CG PRO A 36 16.722 -4.051 -20.150 1.00 33.43 C ATOM 568 CD PRO A 36 16.655 -5.202 -19.184 1.00 44.32 C ATOM 0 HA PRO A 36 13.537 -4.253 -19.243 1.00 15.12 H new ATOM 0 HB2 PRO A 36 15.159 -2.887 -21.038 1.00 24.35 H new ATOM 0 HB3 PRO A 36 15.337 -2.648 -19.312 1.00 24.35 H new ATOM 0 HG2 PRO A 36 16.950 -4.400 -21.157 1.00 33.43 H new ATOM 0 HG3 PRO A 36 17.509 -3.351 -19.869 1.00 33.43 H new ATOM 0 HD2 PRO A 36 17.268 -6.041 -19.515 1.00 44.32 H new ATOM 0 HD3 PRO A 36 17.012 -4.917 -18.194 1.00 44.32 H new ATOM 576 N ILE A 37 12.494 -5.048 -21.251 1.00 43.04 N ATOM 577 CA ILE A 37 11.814 -5.510 -22.455 1.00 30.13 C ATOM 578 C ILE A 37 11.982 -4.516 -23.598 1.00 62.14 C ATOM 579 O ILE A 37 11.773 -3.313 -23.442 1.00 13.55 O ATOM 580 CB ILE A 37 10.312 -5.735 -22.201 1.00 53.44 C ATOM 581 CG1 ILE A 37 10.109 -6.789 -21.111 1.00 32.33 C ATOM 582 CG2 ILE A 37 9.614 -6.154 -23.486 1.00 52.54 C ATOM 583 CD1 ILE A 37 8.859 -6.571 -20.285 1.00 30.21 C ATOM 0 H ILE A 37 11.870 -4.729 -20.510 1.00 43.04 H new ATOM 0 HA ILE A 37 12.274 -6.459 -22.733 1.00 30.13 H new ATOM 0 HB ILE A 37 9.872 -4.798 -21.861 1.00 53.44 H new ATOM 0 HG12 ILE A 37 10.062 -7.775 -21.574 1.00 32.33 H new ATOM 0 HG13 ILE A 37 10.976 -6.789 -20.450 1.00 32.33 H new ATOM 0 HG21 ILE A 37 8.553 -6.309 -23.290 1.00 52.54 H new ATOM 0 HG22 ILE A 37 9.734 -5.373 -24.237 1.00 52.54 H new ATOM 0 HG23 ILE A 37 10.054 -7.081 -23.854 1.00 52.54 H new ATOM 0 HD11 ILE A 37 8.779 -7.355 -19.532 1.00 30.21 H new ATOM 0 HD12 ILE A 37 8.913 -5.600 -19.793 1.00 30.21 H new ATOM 0 HD13 ILE A 37 7.984 -6.601 -20.934 1.00 30.21 H new ATOM 595 N PRO A 38 12.368 -5.028 -24.776 1.00 44.01 N ATOM 596 CA PRO A 38 12.571 -4.202 -25.970 1.00 45.20 C ATOM 597 C PRO A 38 11.260 -3.656 -26.526 1.00 54.33 C ATOM 598 O PRO A 38 10.270 -4.379 -26.632 1.00 60.25 O ATOM 599 CB PRO A 38 13.212 -5.171 -26.967 1.00 73.53 C ATOM 600 CG PRO A 38 12.755 -6.520 -26.531 1.00 4.32 C ATOM 601 CD PRO A 38 12.636 -6.453 -25.033 1.00 74.43 C ATOM 0 HA PRO A 38 13.179 -3.322 -25.759 1.00 45.20 H new ATOM 0 HB2 PRO A 38 12.895 -4.956 -27.988 1.00 73.53 H new ATOM 0 HB3 PRO A 38 14.299 -5.096 -26.949 1.00 73.53 H new ATOM 0 HG2 PRO A 38 11.798 -6.774 -26.987 1.00 4.32 H new ATOM 0 HG3 PRO A 38 13.466 -7.289 -26.832 1.00 4.32 H new ATOM 0 HD2 PRO A 38 11.829 -7.086 -24.665 1.00 74.43 H new ATOM 0 HD3 PRO A 38 13.551 -6.785 -24.542 1.00 74.43 H new ATOM 609 N GLY A 39 11.261 -2.374 -26.880 1.00 4.32 N ATOM 610 CA GLY A 39 10.067 -1.753 -27.421 1.00 65.10 C ATOM 611 C GLY A 39 8.979 -1.583 -26.380 1.00 13.00 C ATOM 612 O GLY A 39 7.845 -1.233 -26.707 1.00 24.44 O ATOM 0 H GLY A 39 12.068 -1.755 -26.801 1.00 4.32 H new ATOM 0 HA2 GLY A 39 10.324 -0.778 -27.836 1.00 65.10 H new ATOM 0 HA3 GLY A 39 9.687 -2.359 -28.243 1.00 65.10 H new ATOM 616 N PHE A 40 9.324 -1.833 -25.121 1.00 1.42 N ATOM 617 CA PHE A 40 8.366 -1.709 -24.027 1.00 63.23 C ATOM 618 C PHE A 40 7.817 -0.287 -23.945 1.00 75.24 C ATOM 619 O PHE A 40 8.525 0.681 -24.226 1.00 4.41 O ATOM 620 CB PHE A 40 9.024 -2.091 -22.700 1.00 21.42 C ATOM 621 CG PHE A 40 8.255 -1.630 -21.494 1.00 11.33 C ATOM 622 CD1 PHE A 40 7.080 -2.263 -21.123 1.00 4.14 C ATOM 623 CD2 PHE A 40 8.708 -0.565 -20.735 1.00 44.51 C ATOM 624 CE1 PHE A 40 6.371 -1.839 -20.014 1.00 25.44 C ATOM 625 CE2 PHE A 40 8.003 -0.137 -19.625 1.00 1.00 C ATOM 626 CZ PHE A 40 6.833 -0.776 -19.264 1.00 62.30 C ATOM 0 H PHE A 40 10.259 -2.122 -24.833 1.00 1.42 H new ATOM 0 HA PHE A 40 7.537 -2.389 -24.223 1.00 63.23 H new ATOM 0 HB2 PHE A 40 9.135 -3.174 -22.658 1.00 21.42 H new ATOM 0 HB3 PHE A 40 10.027 -1.666 -22.666 1.00 21.42 H new ATOM 0 HD1 PHE A 40 6.714 -3.096 -21.705 1.00 4.14 H new ATOM 0 HD2 PHE A 40 9.623 -0.062 -21.013 1.00 44.51 H new ATOM 0 HE1 PHE A 40 5.456 -2.340 -19.735 1.00 25.44 H new ATOM 0 HE2 PHE A 40 8.367 0.696 -19.041 1.00 1.00 H new ATOM 0 HZ PHE A 40 6.281 -0.445 -18.397 1.00 62.30 H new ATOM 636 N CYS A 41 6.552 -0.169 -23.556 1.00 41.12 N ATOM 637 CA CYS A 41 5.907 1.132 -23.437 1.00 52.51 C ATOM 638 C CYS A 41 4.738 1.072 -22.456 1.00 43.12 C ATOM 639 O CYS A 41 4.557 0.079 -21.750 1.00 21.44 O ATOM 640 CB CYS A 41 5.415 1.609 -24.805 1.00 65.44 C ATOM 641 SG CYS A 41 4.051 0.615 -25.493 1.00 51.34 S ATOM 0 H CYS A 41 5.953 -0.960 -23.318 1.00 41.12 H new ATOM 0 HA CYS A 41 6.643 1.840 -23.056 1.00 52.51 H new ATOM 0 HB2 CYS A 41 5.088 2.645 -24.721 1.00 65.44 H new ATOM 0 HB3 CYS A 41 6.250 1.594 -25.505 1.00 65.44 H new ATOM 646 N LEU A 42 3.948 2.139 -22.420 1.00 12.45 N ATOM 647 CA LEU A 42 2.797 2.208 -21.527 1.00 22.41 C ATOM 648 C LEU A 42 1.530 2.564 -22.299 1.00 51.03 C ATOM 649 O LEU A 42 1.594 3.041 -23.433 1.00 23.33 O ATOM 650 CB LEU A 42 3.042 3.239 -20.424 1.00 3.12 C ATOM 651 CG LEU A 42 4.417 3.191 -19.756 1.00 35.22 C ATOM 652 CD1 LEU A 42 4.585 4.360 -18.797 1.00 14.43 C ATOM 653 CD2 LEU A 42 4.610 1.870 -19.027 1.00 64.35 C ATOM 0 H LEU A 42 4.083 2.968 -22.999 1.00 12.45 H new ATOM 0 HA LEU A 42 2.661 1.226 -21.074 1.00 22.41 H new ATOM 0 HB2 LEU A 42 2.899 4.234 -20.846 1.00 3.12 H new ATOM 0 HB3 LEU A 42 2.281 3.107 -19.655 1.00 3.12 H new ATOM 0 HG LEU A 42 5.179 3.270 -20.531 1.00 35.22 H new ATOM 0 HD11 LEU A 42 5.569 4.310 -18.331 1.00 14.43 H new ATOM 0 HD12 LEU A 42 4.491 5.297 -19.346 1.00 14.43 H new ATOM 0 HD13 LEU A 42 3.816 4.312 -18.026 1.00 14.43 H new ATOM 0 HD21 LEU A 42 5.594 1.854 -18.558 1.00 64.35 H new ATOM 0 HD22 LEU A 42 3.841 1.761 -18.262 1.00 64.35 H new ATOM 0 HD23 LEU A 42 4.534 1.047 -19.738 1.00 64.35 H new ATOM 665 N VAL A 43 0.379 2.332 -21.677 1.00 43.30 N ATOM 666 CA VAL A 43 -0.903 2.632 -22.304 1.00 31.01 C ATOM 667 C VAL A 43 -1.557 3.850 -21.661 1.00 54.02 C ATOM 668 O VAL A 43 -0.983 4.483 -20.776 1.00 1.44 O ATOM 669 CB VAL A 43 -1.867 1.435 -22.209 1.00 21.11 C ATOM 670 CG1 VAL A 43 -1.365 0.276 -23.056 1.00 24.03 C ATOM 671 CG2 VAL A 43 -2.046 1.009 -20.760 1.00 2.01 C ATOM 0 H VAL A 43 0.308 1.937 -20.739 1.00 43.30 H new ATOM 0 HA VAL A 43 -0.701 2.844 -23.354 1.00 31.01 H new ATOM 0 HB VAL A 43 -2.839 1.742 -22.596 1.00 21.11 H new ATOM 0 HG11 VAL A 43 -2.059 -0.560 -22.976 1.00 24.03 H new ATOM 0 HG12 VAL A 43 -1.294 0.590 -24.097 1.00 24.03 H new ATOM 0 HG13 VAL A 43 -0.382 -0.034 -22.703 1.00 24.03 H new ATOM 0 HG21 VAL A 43 -2.730 0.162 -20.712 1.00 2.01 H new ATOM 0 HG22 VAL A 43 -1.081 0.720 -20.344 1.00 2.01 H new ATOM 0 HG23 VAL A 43 -2.455 1.839 -20.185 1.00 2.01 H new ATOM 681 N LYS A 44 -2.765 4.173 -22.112 1.00 2.34 N ATOM 682 CA LYS A 44 -3.501 5.314 -21.580 1.00 53.21 C ATOM 683 C LYS A 44 -4.138 4.973 -20.237 1.00 52.14 C ATOM 684 O LYS A 44 -4.801 5.809 -19.625 1.00 22.22 O ATOM 685 CB LYS A 44 -4.579 5.757 -22.571 1.00 61.32 C ATOM 686 CG LYS A 44 -5.703 4.749 -22.739 1.00 71.24 C ATOM 687 CD LYS A 44 -5.695 4.130 -24.127 1.00 71.12 C ATOM 688 CE LYS A 44 -6.319 2.744 -24.123 1.00 11.52 C ATOM 689 NZ LYS A 44 -5.369 1.709 -23.629 1.00 43.31 N1+ ATOM 0 H LYS A 44 -3.255 3.660 -22.845 1.00 2.34 H new ATOM 0 HA LYS A 44 -2.796 6.132 -21.429 1.00 53.21 H new ATOM 0 HB2 LYS A 44 -5.000 6.705 -22.237 1.00 61.32 H new ATOM 0 HB3 LYS A 44 -4.116 5.938 -23.541 1.00 61.32 H new ATOM 0 HG2 LYS A 44 -5.604 3.964 -21.989 1.00 71.24 H new ATOM 0 HG3 LYS A 44 -6.661 5.238 -22.564 1.00 71.24 H new ATOM 0 HD2 LYS A 44 -6.241 4.774 -24.817 1.00 71.12 H new ATOM 0 HD3 LYS A 44 -4.670 4.068 -24.493 1.00 71.12 H new ATOM 0 HE2 LYS A 44 -7.210 2.749 -23.495 1.00 11.52 H new ATOM 0 HE3 LYS A 44 -6.642 2.488 -25.132 1.00 11.52 H new ATOM 0 HZ1 LYS A 44 -5.832 0.778 -23.642 1.00 43.31 H new ATOM 0 HZ2 LYS A 44 -4.530 1.686 -24.243 1.00 43.31 H new ATOM 0 HZ3 LYS A 44 -5.080 1.939 -22.657 1.00 43.31 H new ATOM 703 N TRP A 45 -3.932 3.741 -19.786 1.00 61.52 N ATOM 704 CA TRP A 45 -4.486 3.290 -18.514 1.00 74.50 C ATOM 705 C TRP A 45 -3.382 2.815 -17.577 1.00 42.02 C ATOM 706 O TRP A 45 -3.646 2.143 -16.580 1.00 73.52 O ATOM 707 CB TRP A 45 -5.496 2.165 -18.745 1.00 42.20 C ATOM 708 CG TRP A 45 -6.696 2.596 -19.532 1.00 43.15 C ATOM 709 CD1 TRP A 45 -7.059 2.161 -20.775 1.00 21.34 C ATOM 710 CD2 TRP A 45 -7.689 3.546 -19.132 1.00 53.41 C ATOM 711 NE1 TRP A 45 -8.218 2.785 -21.170 1.00 41.43 N ATOM 712 CE2 TRP A 45 -8.625 3.638 -20.180 1.00 25.41 C ATOM 713 CE3 TRP A 45 -7.879 4.327 -17.988 1.00 1.32 C ATOM 714 CZ2 TRP A 45 -9.731 4.481 -20.118 1.00 64.03 C ATOM 715 CZ3 TRP A 45 -8.978 5.163 -17.927 1.00 34.23 C ATOM 716 CH2 TRP A 45 -9.893 5.234 -18.986 1.00 24.53 C ATOM 0 H TRP A 45 -3.386 3.037 -20.282 1.00 61.52 H new ATOM 0 HA TRP A 45 -4.994 4.134 -18.047 1.00 74.50 H new ATOM 0 HB2 TRP A 45 -5.003 1.346 -19.268 1.00 42.20 H new ATOM 0 HB3 TRP A 45 -5.823 1.777 -17.781 1.00 42.20 H new ATOM 0 HD1 TRP A 45 -6.516 1.434 -21.361 1.00 21.34 H new ATOM 0 HE1 TRP A 45 -8.698 2.636 -22.058 1.00 41.43 H new ATOM 0 HE3 TRP A 45 -7.179 4.278 -17.167 1.00 1.32 H new ATOM 0 HZ2 TRP A 45 -10.436 4.539 -20.934 1.00 64.03 H new ATOM 0 HZ3 TRP A 45 -9.134 5.772 -17.049 1.00 34.23 H new ATOM 0 HH2 TRP A 45 -10.743 5.896 -18.908 1.00 24.53 H new ATOM 727 N LYS A 46 -2.143 3.169 -17.902 1.00 42.21 N ATOM 728 CA LYS A 46 -0.997 2.781 -17.089 1.00 51.21 C ATOM 729 C LYS A 46 -0.364 3.999 -16.423 1.00 0.41 C ATOM 730 O LYS A 46 -0.349 5.090 -16.992 1.00 73.52 O ATOM 731 CB LYS A 46 0.043 2.059 -17.948 1.00 62.45 C ATOM 732 CG LYS A 46 -0.249 0.581 -18.143 1.00 61.44 C ATOM 733 CD LYS A 46 0.638 -0.284 -17.263 1.00 44.12 C ATOM 734 CE LYS A 46 1.069 -1.553 -17.982 1.00 21.31 C ATOM 735 NZ LYS A 46 1.301 -2.677 -17.033 1.00 41.31 N1+ ATOM 0 H LYS A 46 -1.907 3.725 -18.724 1.00 42.21 H new ATOM 0 HA LYS A 46 -1.349 2.105 -16.310 1.00 51.21 H new ATOM 0 HB2 LYS A 46 0.095 2.542 -18.924 1.00 62.45 H new ATOM 0 HB3 LYS A 46 1.024 2.169 -17.485 1.00 62.45 H new ATOM 0 HG2 LYS A 46 -1.296 0.383 -17.913 1.00 61.44 H new ATOM 0 HG3 LYS A 46 -0.097 0.314 -19.189 1.00 61.44 H new ATOM 0 HD2 LYS A 46 1.519 0.283 -16.964 1.00 44.12 H new ATOM 0 HD3 LYS A 46 0.103 -0.546 -16.350 1.00 44.12 H new ATOM 0 HE2 LYS A 46 0.304 -1.839 -18.704 1.00 21.31 H new ATOM 0 HE3 LYS A 46 1.982 -1.359 -18.545 1.00 21.31 H new ATOM 0 HZ1 LYS A 46 1.593 -3.523 -17.562 1.00 41.31 H new ATOM 0 HZ2 LYS A 46 2.049 -2.414 -16.360 1.00 41.31 H new ATOM 0 HZ3 LYS A 46 0.423 -2.879 -16.513 1.00 41.31 H new ATOM 749 N GLN A 47 0.158 3.803 -15.217 1.00 64.53 N ATOM 750 CA GLN A 47 0.793 4.886 -14.475 1.00 74.13 C ATOM 751 C GLN A 47 1.893 5.542 -15.303 1.00 13.14 C ATOM 752 O GLN A 47 2.613 4.870 -16.042 1.00 23.10 O ATOM 753 CB GLN A 47 1.372 4.362 -13.161 1.00 24.11 C ATOM 754 CG GLN A 47 0.526 4.700 -11.944 1.00 62.21 C ATOM 755 CD GLN A 47 0.609 3.641 -10.862 1.00 72.54 C ATOM 756 OE1 GLN A 47 1.682 3.109 -10.579 1.00 23.43 O ATOM 757 NE2 GLN A 47 -0.528 3.328 -10.251 1.00 45.00 N ATOM 0 H GLN A 47 0.154 2.905 -14.733 1.00 64.53 H new ATOM 0 HA GLN A 47 0.033 5.636 -14.255 1.00 74.13 H new ATOM 0 HB2 GLN A 47 1.481 3.280 -13.228 1.00 24.11 H new ATOM 0 HB3 GLN A 47 2.371 4.775 -13.024 1.00 24.11 H new ATOM 0 HG2 GLN A 47 0.850 5.657 -11.536 1.00 62.21 H new ATOM 0 HG3 GLN A 47 -0.513 4.820 -12.251 1.00 62.21 H new ATOM 0 HE21 GLN A 47 -1.395 3.794 -10.517 1.00 45.00 H new ATOM 0 HE22 GLN A 47 -0.534 2.621 -9.515 1.00 45.00 H new ATOM 766 N CYS A 48 2.017 6.859 -15.176 1.00 31.24 N ATOM 767 CA CYS A 48 3.029 7.606 -15.912 1.00 22.31 C ATOM 768 C CYS A 48 4.153 8.060 -14.986 1.00 55.30 C ATOM 769 O CYS A 48 5.257 8.366 -15.435 1.00 50.32 O ATOM 770 CB CYS A 48 2.397 8.820 -16.599 1.00 73.10 C ATOM 771 SG CYS A 48 2.078 10.223 -15.482 1.00 25.31 S ATOM 0 H CYS A 48 1.429 7.431 -14.570 1.00 31.24 H new ATOM 0 HA CYS A 48 3.452 6.946 -16.670 1.00 22.31 H new ATOM 0 HB2 CYS A 48 3.054 9.152 -17.403 1.00 73.10 H new ATOM 0 HB3 CYS A 48 1.457 8.515 -17.060 1.00 73.10 H new ATOM 776 N ASP A 49 3.863 8.101 -13.690 1.00 45.13 N ATOM 777 CA ASP A 49 4.849 8.516 -12.698 1.00 34.44 C ATOM 778 C ASP A 49 6.153 7.745 -12.874 1.00 31.03 C ATOM 779 O ASP A 49 6.188 6.523 -12.734 1.00 25.13 O ATOM 780 CB ASP A 49 4.303 8.305 -11.285 1.00 20.02 C ATOM 781 CG ASP A 49 5.035 9.137 -10.251 1.00 23.14 C ATOM 782 OD1 ASP A 49 5.943 9.901 -10.639 1.00 10.54 O1- ATOM 783 OD2 ASP A 49 4.700 9.024 -9.054 1.00 41.44 O ATOM 0 H ASP A 49 2.953 7.852 -13.302 1.00 45.13 H new ATOM 0 HA ASP A 49 5.052 9.577 -12.845 1.00 34.44 H new ATOM 0 HB2 ASP A 49 3.243 8.558 -11.267 1.00 20.02 H new ATOM 0 HB3 ASP A 49 4.383 7.250 -11.021 1.00 20.02 H new ATOM 788 N GLY A 50 7.226 8.468 -13.182 1.00 64.44 N ATOM 789 CA GLY A 50 8.518 7.835 -13.372 1.00 42.12 C ATOM 790 C GLY A 50 8.750 7.413 -14.810 1.00 40.31 C ATOM 791 O GLY A 50 9.884 7.416 -15.289 1.00 15.21 O ATOM 0 H GLY A 50 7.223 9.481 -13.303 1.00 64.44 H new ATOM 0 HA2 GLY A 50 9.305 8.524 -13.067 1.00 42.12 H new ATOM 0 HA3 GLY A 50 8.590 6.962 -12.724 1.00 42.12 H new ATOM 795 N ARG A 51 7.674 7.047 -15.498 1.00 1.11 N ATOM 796 CA ARG A 51 7.767 6.616 -16.889 1.00 3.05 C ATOM 797 C ARG A 51 7.104 7.631 -17.816 1.00 2.25 C ATOM 798 O ARG A 51 6.494 7.261 -18.819 1.00 3.34 O ATOM 799 CB ARG A 51 7.113 5.244 -17.065 1.00 51.11 C ATOM 800 CG ARG A 51 7.747 4.154 -16.216 1.00 20.31 C ATOM 801 CD ARG A 51 9.232 4.012 -16.511 1.00 11.03 C ATOM 802 NE ARG A 51 9.859 2.987 -15.683 1.00 71.21 N ATOM 803 CZ ARG A 51 10.096 3.135 -14.384 1.00 71.51 C ATOM 804 NH1 ARG A 51 9.760 4.261 -13.770 1.00 5.32 N1+ ATOM 805 NH2 ARG A 51 10.671 2.156 -13.697 1.00 71.12 N ATOM 0 H ARG A 51 6.728 7.040 -15.116 1.00 1.11 H new ATOM 0 HA ARG A 51 8.822 6.543 -17.152 1.00 3.05 H new ATOM 0 HB2 ARG A 51 6.055 5.320 -16.813 1.00 51.11 H new ATOM 0 HB3 ARG A 51 7.171 4.955 -18.114 1.00 51.11 H new ATOM 0 HG2 ARG A 51 7.605 4.385 -15.160 1.00 20.31 H new ATOM 0 HG3 ARG A 51 7.245 3.205 -16.405 1.00 20.31 H new ATOM 0 HD2 ARG A 51 9.370 3.763 -17.563 1.00 11.03 H new ATOM 0 HD3 ARG A 51 9.728 4.968 -16.342 1.00 11.03 H new ATOM 0 HE ARG A 51 10.130 2.109 -16.126 1.00 71.21 H new ATOM 0 HH11 ARG A 51 9.319 5.016 -14.295 1.00 5.32 H new ATOM 0 HH12 ARG A 51 9.943 4.372 -12.773 1.00 5.32 H new ATOM 0 HH21 ARG A 51 10.932 1.289 -14.166 1.00 71.12 H new ATOM 0 HH22 ARG A 51 10.852 2.271 -12.700 1.00 71.12 H new ATOM 819 N GLU A 52 7.228 8.909 -17.474 1.00 24.42 N ATOM 820 CA GLU A 52 6.640 9.975 -18.275 1.00 31.15 C ATOM 821 C GLU A 52 7.236 9.991 -19.680 1.00 45.14 C ATOM 822 O GLU A 52 6.661 10.567 -20.604 1.00 54.45 O ATOM 823 CB GLU A 52 6.859 11.331 -17.602 1.00 70.10 C ATOM 824 CG GLU A 52 8.316 11.761 -17.558 1.00 13.21 C ATOM 825 CD GLU A 52 8.560 12.897 -16.584 1.00 41.43 C ATOM 826 OE1 GLU A 52 7.854 13.922 -16.679 1.00 61.42 O ATOM 827 OE2 GLU A 52 9.459 12.761 -15.728 1.00 51.44 O1- ATOM 0 H GLU A 52 7.731 9.231 -16.647 1.00 24.42 H new ATOM 0 HA GLU A 52 5.569 9.786 -18.354 1.00 31.15 H new ATOM 0 HB2 GLU A 52 6.282 12.088 -18.133 1.00 70.10 H new ATOM 0 HB3 GLU A 52 6.471 11.289 -16.584 1.00 70.10 H new ATOM 0 HG2 GLU A 52 8.934 10.908 -17.278 1.00 13.21 H new ATOM 0 HG3 GLU A 52 8.630 12.069 -18.555 1.00 13.21 H new ATOM 834 N ARG A 53 8.393 9.354 -19.834 1.00 4.13 N ATOM 835 CA ARG A 53 9.069 9.297 -21.124 1.00 53.25 C ATOM 836 C ARG A 53 9.239 7.852 -21.584 1.00 61.40 C ATOM 837 O ARG A 53 10.129 7.544 -22.377 1.00 72.20 O ATOM 838 CB ARG A 53 10.434 9.981 -21.040 1.00 72.43 C ATOM 839 CG ARG A 53 10.377 11.387 -20.467 1.00 65.33 C ATOM 840 CD ARG A 53 11.501 12.256 -21.009 1.00 3.24 C ATOM 841 NE ARG A 53 11.309 13.666 -20.682 1.00 34.41 N ATOM 842 CZ ARG A 53 11.976 14.654 -21.269 1.00 52.53 C ATOM 843 NH1 ARG A 53 12.874 14.386 -22.207 1.00 75.13 N1+ ATOM 844 NH2 ARG A 53 11.745 15.913 -20.917 1.00 14.35 N ATOM 0 H ARG A 53 8.881 8.870 -19.081 1.00 4.13 H new ATOM 0 HA ARG A 53 8.452 9.823 -21.853 1.00 53.25 H new ATOM 0 HB2 ARG A 53 11.098 9.374 -20.425 1.00 72.43 H new ATOM 0 HB3 ARG A 53 10.872 10.022 -22.037 1.00 72.43 H new ATOM 0 HG2 ARG A 53 9.416 11.841 -20.709 1.00 65.33 H new ATOM 0 HG3 ARG A 53 10.443 11.341 -19.380 1.00 65.33 H new ATOM 0 HD2 ARG A 53 12.452 11.915 -20.600 1.00 3.24 H new ATOM 0 HD3 ARG A 53 11.560 12.140 -22.091 1.00 3.24 H new ATOM 0 HE ARG A 53 10.626 13.906 -19.964 1.00 34.41 H new ATOM 0 HH11 ARG A 53 13.054 13.420 -22.479 1.00 75.13 H new ATOM 0 HH12 ARG A 53 13.385 15.146 -22.656 1.00 75.13 H new ATOM 0 HH21 ARG A 53 11.055 16.122 -20.195 1.00 14.35 H new ATOM 0 HH22 ARG A 53 12.257 16.671 -21.368 1.00 14.35 H new ATOM 858 N ASP A 54 8.381 6.971 -21.082 1.00 54.44 N ATOM 859 CA ASP A 54 8.435 5.560 -21.441 1.00 31.21 C ATOM 860 C ASP A 54 7.151 5.127 -22.140 1.00 61.13 C ATOM 861 O ASP A 54 7.128 4.124 -22.856 1.00 60.01 O ATOM 862 CB ASP A 54 8.666 4.703 -20.196 1.00 61.24 C ATOM 863 CG ASP A 54 9.750 3.663 -20.400 1.00 62.32 C ATOM 864 OD1 ASP A 54 9.524 2.715 -21.181 1.00 42.43 O1- ATOM 865 OD2 ASP A 54 10.827 3.797 -19.781 1.00 42.13 O ATOM 0 H ASP A 54 7.639 7.210 -20.424 1.00 54.44 H new ATOM 0 HA ASP A 54 9.268 5.418 -22.130 1.00 31.21 H new ATOM 0 HB2 ASP A 54 8.938 5.348 -19.360 1.00 61.24 H new ATOM 0 HB3 ASP A 54 7.735 4.205 -19.924 1.00 61.24 H new ATOM 870 N CYS A 55 6.082 5.888 -21.929 1.00 51.44 N ATOM 871 CA CYS A 55 4.793 5.583 -22.536 1.00 52.31 C ATOM 872 C CYS A 55 4.938 5.364 -24.039 1.00 63.35 C ATOM 873 O CYS A 55 5.981 5.662 -24.623 1.00 61.14 O ATOM 874 CB CYS A 55 3.799 6.715 -22.269 1.00 15.01 C ATOM 875 SG CYS A 55 3.589 7.119 -20.505 1.00 50.34 S ATOM 0 H CYS A 55 6.084 6.722 -21.341 1.00 51.44 H new ATOM 0 HA CYS A 55 4.417 4.664 -22.087 1.00 52.31 H new ATOM 0 HB2 CYS A 55 4.131 7.608 -22.798 1.00 15.01 H new ATOM 0 HB3 CYS A 55 2.830 6.439 -22.686 1.00 15.01 H new ATOM 880 N CYS A 56 3.886 4.842 -24.660 1.00 32.14 N ATOM 881 CA CYS A 56 3.895 4.582 -26.095 1.00 3.14 C ATOM 882 C CYS A 56 3.845 5.886 -26.884 1.00 52.12 C ATOM 883 O CYS A 56 3.812 6.972 -26.307 1.00 1.22 O ATOM 884 CB CYS A 56 2.711 3.694 -26.481 1.00 72.45 C ATOM 885 SG CYS A 56 3.120 1.924 -26.613 1.00 3.31 S ATOM 0 H CYS A 56 3.015 4.590 -24.192 1.00 32.14 H new ATOM 0 HA CYS A 56 4.823 4.065 -26.339 1.00 3.14 H new ATOM 0 HB2 CYS A 56 1.921 3.819 -25.741 1.00 72.45 H new ATOM 0 HB3 CYS A 56 2.311 4.035 -27.436 1.00 72.45 H new ATOM 890 N ALA A 57 3.839 5.771 -28.208 1.00 24.11 N ATOM 891 CA ALA A 57 3.791 6.941 -29.077 1.00 42.23 C ATOM 892 C ALA A 57 2.432 7.629 -28.996 1.00 72.42 C ATOM 893 O ALA A 57 1.390 6.976 -29.051 1.00 32.44 O ATOM 894 CB ALA A 57 4.098 6.544 -30.513 1.00 3.21 C ATOM 0 H ALA A 57 3.867 4.879 -28.703 1.00 24.11 H new ATOM 0 HA ALA A 57 4.548 7.647 -28.737 1.00 42.23 H new ATOM 0 HB1 ALA A 57 4.059 7.427 -31.151 1.00 3.21 H new ATOM 0 HB2 ALA A 57 5.094 6.104 -30.564 1.00 3.21 H new ATOM 0 HB3 ALA A 57 3.362 5.817 -30.855 1.00 3.21 H new ATOM 900 N GLY A 58 2.450 8.952 -28.864 1.00 45.51 N ATOM 901 CA GLY A 58 1.213 9.706 -28.776 1.00 33.35 C ATOM 902 C GLY A 58 0.733 9.868 -27.348 1.00 32.21 C ATOM 903 O GLY A 58 -0.111 10.718 -27.061 1.00 4.20 O ATOM 0 H GLY A 58 3.299 9.515 -28.816 1.00 45.51 H new ATOM 0 HA2 GLY A 58 1.359 10.690 -29.221 1.00 33.35 H new ATOM 0 HA3 GLY A 58 0.442 9.203 -29.360 1.00 33.35 H new ATOM 907 N LEU A 59 1.270 9.050 -26.448 1.00 62.12 N ATOM 908 CA LEU A 59 0.890 9.106 -25.041 1.00 12.44 C ATOM 909 C LEU A 59 1.626 10.231 -24.322 1.00 51.41 C ATOM 910 O LEU A 59 2.532 10.849 -24.881 1.00 13.31 O ATOM 911 CB LEU A 59 1.187 7.770 -24.359 1.00 0.22 C ATOM 912 CG LEU A 59 0.007 7.096 -23.658 1.00 50.25 C ATOM 913 CD1 LEU A 59 -1.188 7.004 -24.594 1.00 1.55 C ATOM 914 CD2 LEU A 59 0.401 5.715 -23.156 1.00 50.20 C ATOM 0 H LEU A 59 1.969 8.341 -26.668 1.00 62.12 H new ATOM 0 HA LEU A 59 -0.180 9.305 -24.987 1.00 12.44 H new ATOM 0 HB2 LEU A 59 1.580 7.082 -25.108 1.00 0.22 H new ATOM 0 HB3 LEU A 59 1.978 7.928 -23.625 1.00 0.22 H new ATOM 0 HG LEU A 59 -0.276 7.705 -22.799 1.00 50.25 H new ATOM 0 HD11 LEU A 59 -2.018 6.522 -24.078 1.00 1.55 H new ATOM 0 HD12 LEU A 59 -1.486 8.006 -24.903 1.00 1.55 H new ATOM 0 HD13 LEU A 59 -0.918 6.418 -25.473 1.00 1.55 H new ATOM 0 HD21 LEU A 59 -0.452 5.251 -22.660 1.00 50.20 H new ATOM 0 HD22 LEU A 59 0.711 5.097 -23.998 1.00 50.20 H new ATOM 0 HD23 LEU A 59 1.226 5.806 -22.449 1.00 50.20 H new ATOM 926 N GLU A 60 1.232 10.491 -23.079 1.00 13.01 N ATOM 927 CA GLU A 60 1.857 11.541 -22.284 1.00 5.33 C ATOM 928 C GLU A 60 1.501 11.389 -20.807 1.00 35.33 C ATOM 929 O GLU A 60 0.453 10.842 -20.462 1.00 50.25 O ATOM 930 CB GLU A 60 1.420 12.919 -22.785 1.00 50.33 C ATOM 931 CG GLU A 60 -0.028 13.252 -22.468 1.00 41.10 C ATOM 932 CD GLU A 60 -0.688 14.077 -23.556 1.00 3.12 C ATOM 933 OE1 GLU A 60 -0.859 13.555 -24.676 1.00 2.21 O1- ATOM 934 OE2 GLU A 60 -1.035 15.246 -23.284 1.00 52.34 O ATOM 0 H GLU A 60 0.483 9.989 -22.601 1.00 13.01 H new ATOM 0 HA GLU A 60 2.938 11.449 -22.392 1.00 5.33 H new ATOM 0 HB2 GLU A 60 2.064 13.678 -22.341 1.00 50.33 H new ATOM 0 HB3 GLU A 60 1.567 12.967 -23.864 1.00 50.33 H new ATOM 0 HG2 GLU A 60 -0.588 12.327 -22.329 1.00 41.10 H new ATOM 0 HG3 GLU A 60 -0.074 13.797 -21.525 1.00 41.10 H new ATOM 941 N CYS A 61 2.381 11.877 -19.940 1.00 32.21 N ATOM 942 CA CYS A 61 2.164 11.795 -18.500 1.00 32.23 C ATOM 943 C CYS A 61 0.951 12.625 -18.086 1.00 41.14 C ATOM 944 O CYS A 61 1.060 13.828 -17.850 1.00 25.31 O ATOM 945 CB CYS A 61 3.405 12.277 -17.747 1.00 74.11 C ATOM 946 SG CYS A 61 3.549 11.620 -16.054 1.00 3.45 S ATOM 0 H CYS A 61 3.252 12.334 -20.209 1.00 32.21 H new ATOM 0 HA CYS A 61 1.975 10.752 -18.245 1.00 32.23 H new ATOM 0 HB2 CYS A 61 4.293 11.993 -18.312 1.00 74.11 H new ATOM 0 HB3 CYS A 61 3.390 13.366 -17.703 1.00 74.11 H new ATOM 951 N TRP A 62 -0.203 11.973 -18.000 1.00 31.21 N ATOM 952 CA TRP A 62 -1.436 12.650 -17.615 1.00 62.54 C ATOM 953 C TRP A 62 -1.494 12.857 -16.106 1.00 11.34 C ATOM 954 O TRP A 62 -1.199 11.947 -15.331 1.00 63.25 O ATOM 955 CB TRP A 62 -2.651 11.844 -18.079 1.00 22.53 C ATOM 956 CG TRP A 62 -3.887 12.675 -18.244 1.00 0.54 C ATOM 957 CD1 TRP A 62 -3.974 14.037 -18.182 1.00 53.01 C ATOM 958 CD2 TRP A 62 -5.213 12.198 -18.495 1.00 52.14 C ATOM 959 NE1 TRP A 62 -5.274 14.434 -18.380 1.00 22.43 N ATOM 960 CE2 TRP A 62 -6.054 13.325 -18.574 1.00 12.12 C ATOM 961 CE3 TRP A 62 -5.772 10.928 -18.661 1.00 70.44 C ATOM 962 CZ2 TRP A 62 -7.421 13.219 -18.813 1.00 63.23 C ATOM 963 CZ3 TRP A 62 -7.130 10.823 -18.897 1.00 22.24 C ATOM 964 CH2 TRP A 62 -7.942 11.963 -18.972 1.00 43.24 C ATOM 0 H TRP A 62 -0.311 10.977 -18.192 1.00 31.21 H new ATOM 0 HA TRP A 62 -1.451 13.627 -18.098 1.00 62.54 H new ATOM 0 HB2 TRP A 62 -2.417 11.361 -19.028 1.00 22.53 H new ATOM 0 HB3 TRP A 62 -2.849 11.051 -17.358 1.00 22.53 H new ATOM 0 HD1 TRP A 62 -3.143 14.703 -18.004 1.00 53.01 H new ATOM 0 HE1 TRP A 62 -5.605 15.399 -18.382 1.00 22.43 H new ATOM 0 HE3 TRP A 62 -5.154 10.044 -18.606 1.00 70.44 H new ATOM 0 HZ2 TRP A 62 -8.048 14.096 -18.871 1.00 63.23 H new ATOM 0 HZ3 TRP A 62 -7.573 9.846 -19.026 1.00 22.24 H new ATOM 0 HH2 TRP A 62 -9.000 11.848 -19.159 1.00 43.24 H new ATOM 975 N LYS A 63 -1.876 14.061 -15.693 1.00 23.40 N ATOM 976 CA LYS A 63 -1.975 14.388 -14.275 1.00 52.14 C ATOM 977 C LYS A 63 -3.432 14.425 -13.825 1.00 24.33 C ATOM 978 O LYS A 63 -4.124 15.425 -14.015 1.00 41.02 O ATOM 979 CB LYS A 63 -1.309 15.737 -13.995 1.00 44.12 C ATOM 980 CG LYS A 63 -0.666 15.824 -12.621 1.00 53.51 C ATOM 981 CD LYS A 63 -1.636 16.362 -11.584 1.00 4.40 C ATOM 982 CE LYS A 63 -1.802 17.870 -11.705 1.00 40.12 C ATOM 983 NZ LYS A 63 -2.269 18.481 -10.430 1.00 71.35 N1+ ATOM 0 H LYS A 63 -2.122 14.827 -16.320 1.00 23.40 H new ATOM 0 HA LYS A 63 -1.459 13.611 -13.711 1.00 52.14 H new ATOM 0 HB2 LYS A 63 -0.550 15.923 -14.755 1.00 44.12 H new ATOM 0 HB3 LYS A 63 -2.054 16.527 -14.089 1.00 44.12 H new ATOM 0 HG2 LYS A 63 -0.319 14.836 -12.318 1.00 53.51 H new ATOM 0 HG3 LYS A 63 0.211 16.469 -12.669 1.00 53.51 H new ATOM 0 HD2 LYS A 63 -2.605 15.877 -11.705 1.00 4.40 H new ATOM 0 HD3 LYS A 63 -1.277 16.113 -10.585 1.00 4.40 H new ATOM 0 HE2 LYS A 63 -0.852 18.318 -11.995 1.00 40.12 H new ATOM 0 HE3 LYS A 63 -2.516 18.094 -12.498 1.00 40.12 H new ATOM 0 HZ1 LYS A 63 -2.370 19.509 -10.554 1.00 71.35 H new ATOM 0 HZ2 LYS A 63 -3.188 18.073 -10.165 1.00 71.35 H new ATOM 0 HZ3 LYS A 63 -1.576 18.289 -9.679 1.00 71.35 H new ATOM 997 N ARG A 64 -3.890 13.330 -13.228 1.00 23.41 N ATOM 998 CA ARG A 64 -5.265 13.238 -12.751 1.00 20.52 C ATOM 999 C ARG A 64 -5.304 13.081 -11.233 1.00 15.01 C ATOM 1000 O ARG A 64 -4.577 12.267 -10.665 1.00 71.20 O ATOM 1001 CB ARG A 64 -5.980 12.061 -13.415 1.00 61.21 C ATOM 1002 CG ARG A 64 -6.970 12.479 -14.492 1.00 3.44 C ATOM 1003 CD ARG A 64 -7.236 11.348 -15.472 1.00 21.45 C ATOM 1004 NE ARG A 64 -8.498 10.668 -15.195 1.00 4.33 N ATOM 1005 CZ ARG A 64 -9.687 11.170 -15.510 1.00 63.22 C ATOM 1006 NH1 ARG A 64 -9.776 12.349 -16.109 1.00 72.12 N1+ ATOM 1007 NH2 ARG A 64 -10.791 10.491 -15.224 1.00 55.42 N ATOM 0 H ARG A 64 -3.329 12.494 -13.063 1.00 23.41 H new ATOM 0 HA ARG A 64 -5.778 14.162 -13.017 1.00 20.52 H new ATOM 0 HB2 ARG A 64 -5.236 11.396 -13.855 1.00 61.21 H new ATOM 0 HB3 ARG A 64 -6.507 11.489 -12.651 1.00 61.21 H new ATOM 0 HG2 ARG A 64 -7.907 12.787 -14.027 1.00 3.44 H new ATOM 0 HG3 ARG A 64 -6.581 13.344 -15.029 1.00 3.44 H new ATOM 0 HD2 ARG A 64 -7.253 11.745 -16.487 1.00 21.45 H new ATOM 0 HD3 ARG A 64 -6.419 10.628 -15.425 1.00 21.45 H new ATOM 0 HE ARG A 64 -8.465 9.758 -14.735 1.00 4.33 H new ATOM 0 HH11 ARG A 64 -8.930 12.874 -16.330 1.00 72.12 H new ATOM 0 HH12 ARG A 64 -10.691 12.731 -16.349 1.00 72.12 H new ATOM 0 HH21 ARG A 64 -10.727 9.584 -14.762 1.00 55.42 H new ATOM 0 HH22 ARG A 64 -11.704 10.876 -15.466 1.00 55.42 H new ATOM 1021 N SER A 65 -6.158 13.865 -10.584 1.00 20.12 N ATOM 1022 CA SER A 65 -6.290 13.816 -9.133 1.00 63.33 C ATOM 1023 C SER A 65 -7.757 13.731 -8.723 1.00 1.01 C ATOM 1024 O SER A 65 -8.601 14.463 -9.240 1.00 23.41 O ATOM 1025 CB SER A 65 -5.641 15.048 -8.498 1.00 25.02 C ATOM 1026 OG SER A 65 -6.498 16.174 -8.578 1.00 51.35 O ATOM 0 H SER A 65 -6.769 14.542 -11.040 1.00 20.12 H new ATOM 0 HA SER A 65 -5.779 12.921 -8.777 1.00 63.33 H new ATOM 0 HB2 SER A 65 -5.404 14.841 -7.454 1.00 25.02 H new ATOM 0 HB3 SER A 65 -4.699 15.267 -9.001 1.00 25.02 H new ATOM 0 HG SER A 65 -6.061 16.948 -8.164 1.00 51.35 H new ATOM 1032 N GLY A 66 -8.054 12.833 -7.788 1.00 0.14 N ATOM 1033 CA GLY A 66 -9.419 12.669 -7.323 1.00 32.50 C ATOM 1034 C GLY A 66 -10.024 11.349 -7.759 1.00 23.21 C ATOM 1035 O GLY A 66 -10.999 10.882 -7.172 1.00 21.34 O ATOM 0 H GLY A 66 -7.373 12.216 -7.344 1.00 0.14 H new ATOM 0 HA2 GLY A 66 -9.439 12.733 -6.235 1.00 32.50 H new ATOM 0 HA3 GLY A 66 -10.030 13.488 -7.702 1.00 32.50 H new ATOM 1039 N ASN A 67 -9.447 10.748 -8.793 1.00 74.50 N ATOM 1040 CA ASN A 67 -9.937 9.475 -9.310 1.00 52.31 C ATOM 1041 C ASN A 67 -8.935 8.356 -9.041 1.00 13.21 C ATOM 1042 O ASN A 67 -9.292 7.298 -8.522 1.00 42.14 O ATOM 1043 CB ASN A 67 -10.211 9.580 -10.811 1.00 3.14 C ATOM 1044 CG ASN A 67 -11.159 8.504 -11.303 1.00 15.32 C ATOM 1045 OD1 ASN A 67 -12.377 8.683 -11.294 1.00 62.04 O ATOM 1046 ND2 ASN A 67 -10.603 7.377 -11.734 1.00 50.12 N ATOM 0 H ASN A 67 -8.639 11.122 -9.290 1.00 74.50 H new ATOM 0 HA ASN A 67 -10.867 9.237 -8.794 1.00 52.31 H new ATOM 0 HB2 ASN A 67 -10.632 10.560 -11.033 1.00 3.14 H new ATOM 0 HB3 ASN A 67 -9.269 9.507 -11.355 1.00 3.14 H new ATOM 0 HD21 ASN A 67 -11.191 6.616 -12.076 1.00 50.12 H new ATOM 0 HD22 ASN A 67 -9.588 7.272 -11.723 1.00 50.12 H new ATOM 1053 N LYS A 68 -7.678 8.598 -9.397 1.00 13.24 N ATOM 1054 CA LYS A 68 -6.622 7.613 -9.194 1.00 70.13 C ATOM 1055 C LYS A 68 -5.245 8.252 -9.351 1.00 24.21 C ATOM 1056 O LYS A 68 -5.133 9.448 -9.619 1.00 24.20 O ATOM 1057 CB LYS A 68 -6.776 6.458 -10.186 1.00 61.12 C ATOM 1058 CG LYS A 68 -7.532 5.268 -9.621 1.00 42.15 C ATOM 1059 CD LYS A 68 -7.189 3.987 -10.362 1.00 51.10 C ATOM 1060 CE LYS A 68 -6.057 3.234 -9.680 1.00 54.14 C ATOM 1061 NZ LYS A 68 -6.510 2.566 -8.428 1.00 5.22 N1+ ATOM 0 H LYS A 68 -7.366 9.468 -9.828 1.00 13.24 H new ATOM 0 HA LYS A 68 -6.710 7.226 -8.179 1.00 70.13 H new ATOM 0 HB2 LYS A 68 -7.295 6.819 -11.074 1.00 61.12 H new ATOM 0 HB3 LYS A 68 -5.787 6.131 -10.506 1.00 61.12 H new ATOM 0 HG2 LYS A 68 -7.293 5.153 -8.564 1.00 42.15 H new ATOM 0 HG3 LYS A 68 -8.604 5.452 -9.688 1.00 42.15 H new ATOM 0 HD2 LYS A 68 -8.071 3.349 -10.415 1.00 51.10 H new ATOM 0 HD3 LYS A 68 -6.904 4.224 -11.387 1.00 51.10 H new ATOM 0 HE2 LYS A 68 -5.653 2.488 -10.364 1.00 54.14 H new ATOM 0 HE3 LYS A 68 -5.247 3.926 -9.450 1.00 54.14 H new ATOM 0 HZ1 LYS A 68 -5.784 1.892 -8.112 1.00 5.22 H new ATOM 0 HZ2 LYS A 68 -6.663 3.281 -7.689 1.00 5.22 H new ATOM 0 HZ3 LYS A 68 -7.399 2.058 -8.608 1.00 5.22 H new ATOM 1075 N SER A 69 -4.202 7.447 -9.181 1.00 71.50 N ATOM 1076 CA SER A 69 -2.832 7.933 -9.301 1.00 14.31 C ATOM 1077 C SER A 69 -2.587 8.528 -10.685 1.00 24.23 C ATOM 1078 O SER A 69 -3.471 8.519 -11.542 1.00 73.23 O ATOM 1079 CB SER A 69 -1.840 6.800 -9.038 1.00 24.24 C ATOM 1080 OG SER A 69 -1.723 6.537 -7.650 1.00 64.42 O ATOM 0 H SER A 69 -4.279 6.454 -8.960 1.00 71.50 H new ATOM 0 HA SER A 69 -2.684 8.715 -8.556 1.00 14.31 H new ATOM 0 HB2 SER A 69 -2.167 5.898 -9.556 1.00 24.24 H new ATOM 0 HB3 SER A 69 -0.864 7.065 -9.445 1.00 24.24 H new ATOM 0 HG SER A 69 -1.084 5.807 -7.508 1.00 64.42 H new ATOM 1086 N SER A 70 -1.380 9.044 -10.895 1.00 24.02 N ATOM 1087 CA SER A 70 -1.018 9.646 -12.172 1.00 70.11 C ATOM 1088 C SER A 70 -0.918 8.584 -13.265 1.00 12.53 C ATOM 1089 O SER A 70 -0.148 7.632 -13.153 1.00 34.55 O ATOM 1090 CB SER A 70 0.312 10.393 -12.049 1.00 35.12 C ATOM 1091 OG SER A 70 1.407 9.525 -12.280 1.00 4.53 O ATOM 0 H SER A 70 -0.637 9.057 -10.197 1.00 24.02 H new ATOM 0 HA SER A 70 -1.800 10.353 -12.447 1.00 70.11 H new ATOM 0 HB2 SER A 70 0.338 11.215 -12.764 1.00 35.12 H new ATOM 0 HB3 SER A 70 0.395 10.832 -11.055 1.00 35.12 H new ATOM 0 HG SER A 70 1.724 9.637 -13.200 1.00 4.53 H new ATOM 1097 N VAL A 71 -1.706 8.758 -14.322 1.00 24.14 N ATOM 1098 CA VAL A 71 -1.708 7.817 -15.436 1.00 51.23 C ATOM 1099 C VAL A 71 -1.306 8.504 -16.737 1.00 35.12 C ATOM 1100 O VAL A 71 -1.062 9.710 -16.764 1.00 54.32 O ATOM 1101 CB VAL A 71 -3.091 7.166 -15.618 1.00 54.41 C ATOM 1102 CG1 VAL A 71 -3.384 6.204 -14.476 1.00 13.52 C ATOM 1103 CG2 VAL A 71 -4.172 8.231 -15.719 1.00 25.23 C ATOM 0 H VAL A 71 -2.350 9.541 -14.430 1.00 24.14 H new ATOM 0 HA VAL A 71 -0.979 7.043 -15.197 1.00 51.23 H new ATOM 0 HB VAL A 71 -3.085 6.597 -16.548 1.00 54.41 H new ATOM 0 HG11 VAL A 71 -4.366 5.754 -14.622 1.00 13.52 H new ATOM 0 HG12 VAL A 71 -2.625 5.422 -14.456 1.00 13.52 H new ATOM 0 HG13 VAL A 71 -3.371 6.747 -13.531 1.00 13.52 H new ATOM 0 HG21 VAL A 71 -5.143 7.753 -15.847 1.00 25.23 H new ATOM 0 HG22 VAL A 71 -4.180 8.829 -14.808 1.00 25.23 H new ATOM 0 HG23 VAL A 71 -3.969 8.875 -16.574 1.00 25.23 H new ATOM 1113 N CYS A 72 -1.240 7.728 -17.813 1.00 12.23 N ATOM 1114 CA CYS A 72 -0.868 8.261 -19.118 1.00 12.45 C ATOM 1115 C CYS A 72 -2.094 8.404 -20.017 1.00 40.11 C ATOM 1116 O CYS A 72 -3.095 7.714 -19.831 1.00 33.42 O ATOM 1117 CB CYS A 72 0.166 7.353 -19.788 1.00 45.13 C ATOM 1118 SG CYS A 72 1.816 8.104 -19.958 1.00 32.40 S ATOM 0 H CYS A 72 -1.439 6.728 -17.807 1.00 12.23 H new ATOM 0 HA CYS A 72 -0.431 9.248 -18.968 1.00 12.45 H new ATOM 0 HB2 CYS A 72 0.255 6.433 -19.210 1.00 45.13 H new ATOM 0 HB3 CYS A 72 -0.198 7.074 -20.777 1.00 45.13 H new ATOM 1123 N ALA A 73 -2.005 9.304 -20.989 1.00 13.24 N ATOM 1124 CA ALA A 73 -3.104 9.537 -21.918 1.00 74.50 C ATOM 1125 C ALA A 73 -2.585 9.911 -23.302 1.00 24.12 C ATOM 1126 O ALA A 73 -1.481 10.436 -23.457 1.00 21.35 O ATOM 1127 CB ALA A 73 -4.024 10.625 -21.385 1.00 34.14 C ATOM 0 H ALA A 73 -1.183 9.885 -21.154 1.00 13.24 H new ATOM 0 HA ALA A 73 -3.671 8.610 -22.010 1.00 74.50 H new ATOM 0 HB1 ALA A 73 -4.840 10.788 -22.089 1.00 34.14 H new ATOM 0 HB2 ALA A 73 -4.432 10.317 -20.422 1.00 34.14 H new ATOM 0 HB3 ALA A 73 -3.460 11.550 -21.262 1.00 34.14 H new ATOM 1133 N PRO A 74 -3.395 9.635 -24.334 1.00 1.12 N ATOM 1134 CA PRO A 74 -3.038 9.934 -25.724 1.00 3.31 C ATOM 1135 C PRO A 74 -3.023 11.433 -26.009 1.00 22.40 C ATOM 1136 O PRO A 74 -3.366 12.241 -25.145 1.00 42.32 O ATOM 1137 CB PRO A 74 -4.143 9.247 -26.531 1.00 34.51 C ATOM 1138 CG PRO A 74 -5.305 9.180 -25.600 1.00 43.20 C ATOM 1139 CD PRO A 74 -4.724 9.010 -24.224 1.00 71.33 C ATOM 0 HA PRO A 74 -2.034 9.588 -25.970 1.00 3.31 H new ATOM 0 HB2 PRO A 74 -4.388 9.813 -27.430 1.00 34.51 H new ATOM 0 HB3 PRO A 74 -3.837 8.252 -26.855 1.00 34.51 H new ATOM 0 HG2 PRO A 74 -5.906 10.087 -25.660 1.00 43.20 H new ATOM 0 HG3 PRO A 74 -5.960 8.346 -25.853 1.00 43.20 H new ATOM 0 HD2 PRO A 74 -5.336 9.499 -23.466 1.00 71.33 H new ATOM 0 HD3 PRO A 74 -4.652 7.959 -23.946 1.00 71.33 H new ATOM 1147 N ILE A 75 -2.626 11.795 -27.224 1.00 63.22 N ATOM 1148 CA ILE A 75 -2.570 13.196 -27.621 1.00 21.04 C ATOM 1149 C ILE A 75 -3.922 13.875 -27.436 1.00 1.24 C ATOM 1150 O ILE A 75 -4.968 13.231 -27.512 1.00 71.12 O ATOM 1151 CB ILE A 75 -2.128 13.347 -29.089 1.00 11.12 C ATOM 1152 CG1 ILE A 75 -2.938 12.410 -29.987 1.00 51.41 C ATOM 1153 CG2 ILE A 75 -0.639 13.065 -29.227 1.00 51.24 C ATOM 1154 CD1 ILE A 75 -2.927 12.810 -31.446 1.00 54.32 C ATOM 0 H ILE A 75 -2.339 11.138 -27.950 1.00 63.22 H new ATOM 0 HA ILE A 75 -1.834 13.678 -26.977 1.00 21.04 H new ATOM 0 HB ILE A 75 -2.314 14.374 -29.404 1.00 11.12 H new ATOM 0 HG12 ILE A 75 -2.543 11.399 -29.893 1.00 51.41 H new ATOM 0 HG13 ILE A 75 -3.969 12.383 -29.634 1.00 51.41 H new ATOM 0 HG21 ILE A 75 -0.343 13.176 -30.270 1.00 51.24 H new ATOM 0 HG22 ILE A 75 -0.077 13.769 -28.613 1.00 51.24 H new ATOM 0 HG23 ILE A 75 -0.429 12.048 -28.897 1.00 51.24 H new ATOM 0 HD11 ILE A 75 -3.521 12.101 -32.022 1.00 54.32 H new ATOM 0 HD12 ILE A 75 -3.350 13.809 -31.553 1.00 54.32 H new ATOM 0 HD13 ILE A 75 -1.902 12.809 -31.816 1.00 54.32 H new ATOM 1166 N THR A 76 -3.893 15.183 -27.194 1.00 52.02 N ATOM 1167 CA THR A 76 -5.116 15.951 -26.999 1.00 31.24 C ATOM 1168 C THR A 76 -5.069 17.266 -27.768 1.00 33.21 C ATOM 1169 O THR A 76 -6.099 17.901 -27.998 1.00 71.35 O ATOM 1170 CB THR A 76 -5.359 16.250 -25.507 1.00 2.31 C ATOM 1171 OG1 THR A 76 -4.318 17.091 -25.000 1.00 24.25 O ATOM 1172 CG2 THR A 76 -5.417 14.962 -24.699 1.00 61.00 C ATOM 0 H THR A 76 -3.036 15.732 -27.129 1.00 52.02 H new ATOM 0 HA THR A 76 -5.936 15.341 -27.379 1.00 31.24 H new ATOM 0 HB THR A 76 -6.317 16.762 -25.413 1.00 2.31 H new ATOM 0 HG1 THR A 76 -4.481 17.278 -24.052 1.00 24.25 H new ATOM 0 HG21 THR A 76 -5.589 15.199 -23.649 1.00 61.00 H new ATOM 0 HG22 THR A 76 -6.230 14.337 -25.068 1.00 61.00 H new ATOM 0 HG23 THR A 76 -4.473 14.426 -24.800 1.00 61.00 H new