USER MOD reduce.3.24.130724 H: found=0, std=0, add=492, rem=0, adj=9 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 Set 1.1: A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 16 ASN : amide:sc= -0.922 K(o=-0.92,f=-2.7!) USER MOD Single : A 7 LYS NZ :NH3+ 157:sc= -0.115 (180deg=-0.533) USER MOD Single : A 10 SER OG : rot 67:sc= 0.0138 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 GLN : amide:sc= -0.114 K(o=-0.11,f=-1.2) USER MOD Single : A 63 LYS NZ :NH3+ -161:sc= -0.1 (180deg=-0.464) 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+ 170:sc=-0.00804 (180deg=-0.118) USER MOD Single : A 69 SER OG : rot 180:sc= 0 USER MOD Single : A 70 SER OG : rot -10:sc= -0.291! USER MOD Single : A 76 THR OG1 : rot 10:sc= 0.758 USER MOD ----------------------------------------------------------------- ATOM 41 N CYS A 4 9.529 -3.255 -5.592 1.00 52.22 N ATOM 42 CA CYS A 4 9.701 -4.345 -6.544 1.00 21.31 C ATOM 43 C CYS A 4 11.166 -4.767 -6.628 1.00 74.32 C ATOM 44 O CYS A 4 12.040 -4.130 -6.041 1.00 44.11 O ATOM 45 CB CYS A 4 9.200 -3.927 -7.927 1.00 51.15 C ATOM 46 SG CYS A 4 10.216 -2.646 -8.731 1.00 11.12 S ATOM 0 HA CYS A 4 9.115 -5.195 -6.195 1.00 21.31 H new ATOM 0 HB2 CYS A 4 9.167 -4.806 -8.571 1.00 51.15 H new ATOM 0 HB3 CYS A 4 8.178 -3.560 -7.836 1.00 51.15 H new ATOM 51 N ILE A 5 11.423 -5.845 -7.361 1.00 31.52 N ATOM 52 CA ILE A 5 12.781 -6.352 -7.522 1.00 72.10 C ATOM 53 C ILE A 5 13.617 -5.416 -8.388 1.00 53.01 C ATOM 54 O ILE A 5 13.309 -5.198 -9.561 1.00 4.05 O ATOM 55 CB ILE A 5 12.786 -7.758 -8.152 1.00 12.53 C ATOM 56 CG1 ILE A 5 11.980 -8.730 -7.288 1.00 62.43 C ATOM 57 CG2 ILE A 5 14.213 -8.253 -8.328 1.00 31.52 C ATOM 58 CD1 ILE A 5 11.562 -9.985 -8.021 1.00 31.22 C ATOM 0 H ILE A 5 10.710 -6.384 -7.852 1.00 31.52 H new ATOM 0 HA ILE A 5 13.218 -6.408 -6.525 1.00 72.10 H new ATOM 0 HB ILE A 5 12.318 -7.703 -9.135 1.00 12.53 H new ATOM 0 HG12 ILE A 5 12.574 -9.008 -6.417 1.00 62.43 H new ATOM 0 HG13 ILE A 5 11.090 -8.222 -6.917 1.00 62.43 H new ATOM 0 HG21 ILE A 5 14.201 -9.247 -8.774 1.00 31.52 H new ATOM 0 HG22 ILE A 5 14.757 -7.570 -8.980 1.00 31.52 H new ATOM 0 HG23 ILE A 5 14.705 -8.297 -7.356 1.00 31.52 H new ATOM 0 HD11 ILE A 5 10.995 -10.628 -7.348 1.00 31.22 H new ATOM 0 HD12 ILE A 5 10.941 -9.717 -8.876 1.00 31.22 H new ATOM 0 HD13 ILE A 5 12.448 -10.516 -8.368 1.00 31.22 H new ATOM 70 N ARG A 6 14.676 -4.866 -7.804 1.00 34.14 N ATOM 71 CA ARG A 6 15.558 -3.955 -8.522 1.00 41.52 C ATOM 72 C ARG A 6 16.037 -4.578 -9.830 1.00 31.32 C ATOM 73 O ARG A 6 16.014 -5.798 -9.993 1.00 14.52 O ATOM 74 CB ARG A 6 16.760 -3.581 -7.652 1.00 30.43 C ATOM 75 CG ARG A 6 16.446 -2.532 -6.598 1.00 22.22 C ATOM 76 CD ARG A 6 16.278 -3.158 -5.222 1.00 30.33 C ATOM 77 NE ARG A 6 17.544 -3.239 -4.498 1.00 51.53 N ATOM 78 CZ ARG A 6 18.185 -2.179 -4.019 1.00 44.12 C ATOM 79 NH1 ARG A 6 17.682 -0.964 -4.186 1.00 51.33 N1+ ATOM 80 NH2 ARG A 6 19.333 -2.333 -3.372 1.00 11.21 N ATOM 0 H ARG A 6 14.944 -5.036 -6.835 1.00 34.14 H new ATOM 0 HA ARG A 6 14.993 -3.053 -8.755 1.00 41.52 H new ATOM 0 HB2 ARG A 6 17.134 -4.478 -7.159 1.00 30.43 H new ATOM 0 HB3 ARG A 6 17.561 -3.212 -8.293 1.00 30.43 H new ATOM 0 HG2 ARG A 6 17.247 -1.794 -6.568 1.00 22.22 H new ATOM 0 HG3 ARG A 6 15.534 -2.001 -6.871 1.00 22.22 H new ATOM 0 HD2 ARG A 6 15.566 -2.572 -4.642 1.00 30.33 H new ATOM 0 HD3 ARG A 6 15.857 -4.158 -5.328 1.00 30.33 H new ATOM 0 HE ARG A 6 17.958 -4.160 -4.352 1.00 51.53 H new ATOM 0 HH11 ARG A 6 16.800 -0.841 -4.684 1.00 51.33 H new ATOM 0 HH12 ARG A 6 18.177 -0.152 -3.817 1.00 51.33 H new ATOM 0 HH21 ARG A 6 19.724 -3.266 -3.242 1.00 11.21 H new ATOM 0 HH22 ARG A 6 19.825 -1.518 -3.005 1.00 11.21 H new ATOM 94 N LYS A 7 16.470 -3.733 -10.759 1.00 12.45 N ATOM 95 CA LYS A 7 16.956 -4.199 -12.052 1.00 74.33 C ATOM 96 C LYS A 7 18.273 -4.951 -11.899 1.00 3.13 C ATOM 97 O LYS A 7 19.172 -4.508 -11.185 1.00 45.21 O ATOM 98 CB LYS A 7 17.137 -3.017 -13.008 1.00 25.23 C ATOM 99 CG LYS A 7 17.636 -3.420 -14.384 1.00 71.33 C ATOM 100 CD LYS A 7 16.525 -3.361 -15.419 1.00 42.04 C ATOM 101 CE LYS A 7 16.277 -1.936 -15.889 1.00 22.14 C ATOM 102 NZ LYS A 7 17.465 -1.365 -16.581 1.00 43.20 N1+ ATOM 0 H LYS A 7 16.494 -2.720 -10.640 1.00 12.45 H new ATOM 0 HA LYS A 7 16.215 -4.882 -12.466 1.00 74.33 H new ATOM 0 HB2 LYS A 7 16.185 -2.497 -13.114 1.00 25.23 H new ATOM 0 HB3 LYS A 7 17.840 -2.309 -12.569 1.00 25.23 H new ATOM 0 HG2 LYS A 7 18.450 -2.760 -14.685 1.00 71.33 H new ATOM 0 HG3 LYS A 7 18.043 -4.430 -14.343 1.00 71.33 H new ATOM 0 HD2 LYS A 7 16.788 -3.986 -16.272 1.00 42.04 H new ATOM 0 HD3 LYS A 7 15.608 -3.770 -14.994 1.00 42.04 H new ATOM 0 HE2 LYS A 7 15.421 -1.920 -16.564 1.00 22.14 H new ATOM 0 HE3 LYS A 7 16.020 -1.311 -15.034 1.00 22.14 H new ATOM 0 HZ1 LYS A 7 17.163 -0.593 -17.209 1.00 43.20 H new ATOM 0 HZ2 LYS A 7 18.134 -0.996 -15.875 1.00 43.20 H new ATOM 0 HZ3 LYS A 7 17.929 -2.107 -17.143 1.00 43.20 H new ATOM 116 N TRP A 8 18.381 -6.089 -12.575 1.00 12.14 N ATOM 117 CA TRP A 8 19.591 -6.902 -12.515 1.00 60.14 C ATOM 118 C TRP A 8 19.909 -7.298 -11.077 1.00 43.13 C ATOM 119 O TRP A 8 21.027 -7.094 -10.600 1.00 71.13 O ATOM 120 CB TRP A 8 20.771 -6.142 -13.122 1.00 3.43 C ATOM 121 CG TRP A 8 20.695 -6.018 -14.613 1.00 52.22 C ATOM 122 CD1 TRP A 8 20.374 -4.899 -15.328 1.00 3.11 C ATOM 123 CD2 TRP A 8 20.943 -7.052 -15.573 1.00 13.05 C ATOM 124 NE1 TRP A 8 20.407 -5.175 -16.673 1.00 62.13 N ATOM 125 CE2 TRP A 8 20.755 -6.489 -16.850 1.00 53.22 C ATOM 126 CE3 TRP A 8 21.307 -8.398 -15.477 1.00 2.53 C ATOM 127 CZ2 TRP A 8 20.918 -7.226 -18.019 1.00 42.03 C ATOM 128 CZ3 TRP A 8 21.468 -9.128 -16.638 1.00 23.11 C ATOM 129 CH2 TRP A 8 21.274 -8.541 -17.896 1.00 64.05 C ATOM 0 H TRP A 8 17.646 -6.470 -13.171 1.00 12.14 H new ATOM 0 HA TRP A 8 19.419 -7.810 -13.092 1.00 60.14 H new ATOM 0 HB2 TRP A 8 20.816 -5.145 -12.684 1.00 3.43 H new ATOM 0 HB3 TRP A 8 21.697 -6.650 -12.854 1.00 3.43 H new ATOM 0 HD1 TRP A 8 20.130 -3.938 -14.899 1.00 3.11 H new ATOM 0 HE1 TRP A 8 20.205 -4.510 -17.419 1.00 62.13 H new ATOM 0 HE3 TRP A 8 21.460 -8.859 -14.512 1.00 2.53 H new ATOM 0 HZ2 TRP A 8 20.769 -6.776 -18.989 1.00 42.03 H new ATOM 0 HZ3 TRP A 8 21.748 -10.169 -16.576 1.00 23.11 H new ATOM 0 HH2 TRP A 8 21.408 -9.139 -18.786 1.00 64.05 H new ATOM 140 N LEU A 9 18.923 -7.865 -10.393 1.00 24.33 N ATOM 141 CA LEU A 9 19.100 -8.291 -9.008 1.00 13.42 C ATOM 142 C LEU A 9 18.974 -9.806 -8.884 1.00 32.14 C ATOM 143 O LEU A 9 19.940 -10.494 -8.556 1.00 32.51 O ATOM 144 CB LEU A 9 18.068 -7.606 -8.108 1.00 64.42 C ATOM 145 CG LEU A 9 18.239 -7.827 -6.605 1.00 13.01 C ATOM 146 CD1 LEU A 9 17.744 -6.615 -5.829 1.00 21.52 C ATOM 147 CD2 LEU A 9 17.503 -9.083 -6.163 1.00 2.10 C ATOM 0 H LEU A 9 17.993 -8.041 -10.773 1.00 24.33 H new ATOM 0 HA LEU A 9 20.101 -8.001 -8.689 1.00 13.42 H new ATOM 0 HB2 LEU A 9 18.099 -6.534 -8.304 1.00 64.42 H new ATOM 0 HB3 LEU A 9 17.076 -7.954 -8.396 1.00 64.42 H new ATOM 0 HG LEU A 9 19.300 -7.960 -6.394 1.00 13.01 H new ATOM 0 HD11 LEU A 9 17.873 -6.789 -4.761 1.00 21.52 H new ATOM 0 HD12 LEU A 9 18.316 -5.735 -6.125 1.00 21.52 H new ATOM 0 HD13 LEU A 9 16.688 -6.451 -6.045 1.00 21.52 H new ATOM 0 HD21 LEU A 9 17.636 -9.224 -5.090 1.00 2.10 H new ATOM 0 HD22 LEU A 9 16.441 -8.980 -6.387 1.00 2.10 H new ATOM 0 HD23 LEU A 9 17.904 -9.946 -6.695 1.00 2.10 H new ATOM 159 N SER A 10 17.776 -10.319 -9.150 1.00 45.25 N ATOM 160 CA SER A 10 17.523 -11.753 -9.066 1.00 64.14 C ATOM 161 C SER A 10 16.070 -12.069 -9.405 1.00 64.00 C ATOM 162 O SER A 10 15.150 -11.423 -8.904 1.00 53.42 O ATOM 163 CB SER A 10 17.858 -12.270 -7.666 1.00 54.12 C ATOM 164 OG SER A 10 18.921 -13.205 -7.708 1.00 65.41 O ATOM 0 H SER A 10 16.966 -9.763 -9.425 1.00 45.25 H new ATOM 0 HA SER A 10 18.163 -12.254 -9.792 1.00 64.14 H new ATOM 0 HB2 SER A 10 18.130 -11.434 -7.022 1.00 54.12 H new ATOM 0 HB3 SER A 10 16.976 -12.737 -7.227 1.00 54.12 H new ATOM 0 HG SER A 10 19.747 -12.749 -7.973 1.00 65.41 H new ATOM 170 N CYS A 11 15.871 -13.067 -10.258 1.00 71.34 N ATOM 171 CA CYS A 11 14.531 -13.471 -10.665 1.00 40.34 C ATOM 172 C CYS A 11 14.067 -14.693 -9.878 1.00 4.42 C ATOM 173 O CYS A 11 12.879 -15.013 -9.850 1.00 25.34 O ATOM 174 CB CYS A 11 14.501 -13.774 -12.165 1.00 32.52 C ATOM 175 SG CYS A 11 12.838 -14.139 -12.816 1.00 22.00 S ATOM 0 H CYS A 11 16.622 -13.612 -10.682 1.00 71.34 H new ATOM 0 HA CYS A 11 13.850 -12.646 -10.454 1.00 40.34 H new ATOM 0 HB2 CYS A 11 14.912 -12.921 -12.705 1.00 32.52 H new ATOM 0 HB3 CYS A 11 15.153 -14.624 -12.366 1.00 32.52 H new ATOM 180 N VAL A 12 15.015 -15.372 -9.238 1.00 1.33 N ATOM 181 CA VAL A 12 14.705 -16.558 -8.449 1.00 2.34 C ATOM 182 C VAL A 12 13.575 -16.281 -7.462 1.00 65.54 C ATOM 183 O VAL A 12 12.806 -17.178 -7.118 1.00 52.14 O ATOM 184 CB VAL A 12 15.940 -17.053 -7.672 1.00 70.43 C ATOM 185 CG1 VAL A 12 15.634 -18.364 -6.963 1.00 73.24 C ATOM 186 CG2 VAL A 12 17.130 -17.208 -8.607 1.00 54.01 C ATOM 0 H VAL A 12 16.003 -15.121 -9.251 1.00 1.33 H new ATOM 0 HA VAL A 12 14.391 -17.332 -9.149 1.00 2.34 H new ATOM 0 HB VAL A 12 16.195 -16.310 -6.917 1.00 70.43 H new ATOM 0 HG11 VAL A 12 16.518 -18.699 -6.419 1.00 73.24 H new ATOM 0 HG12 VAL A 12 14.812 -18.216 -6.263 1.00 73.24 H new ATOM 0 HG13 VAL A 12 15.353 -19.118 -7.698 1.00 73.24 H new ATOM 0 HG21 VAL A 12 17.994 -17.558 -8.042 1.00 54.01 H new ATOM 0 HG22 VAL A 12 16.889 -17.931 -9.386 1.00 54.01 H new ATOM 0 HG23 VAL A 12 17.361 -16.246 -9.064 1.00 54.01 H new ATOM 196 N ASP A 13 13.482 -15.035 -7.012 1.00 50.12 N ATOM 197 CA ASP A 13 12.445 -14.639 -6.067 1.00 21.44 C ATOM 198 C ASP A 13 11.068 -14.684 -6.721 1.00 13.52 C ATOM 199 O ASP A 13 10.244 -15.541 -6.399 1.00 20.24 O ATOM 200 CB ASP A 13 12.723 -13.235 -5.530 1.00 4.14 C ATOM 201 CG ASP A 13 14.096 -13.119 -4.895 1.00 12.14 C ATOM 202 OD1 ASP A 13 14.232 -13.475 -3.705 1.00 51.22 O1- ATOM 203 OD2 ASP A 13 15.033 -12.673 -5.588 1.00 63.11 O ATOM 0 H ASP A 13 14.112 -14.282 -7.286 1.00 50.12 H new ATOM 0 HA ASP A 13 12.456 -15.345 -5.237 1.00 21.44 H new ATOM 0 HB2 ASP A 13 12.640 -12.515 -6.344 1.00 4.14 H new ATOM 0 HB3 ASP A 13 11.962 -12.973 -4.794 1.00 4.14 H new ATOM 208 N ARG A 14 10.824 -13.754 -7.639 1.00 34.15 N ATOM 209 CA ARG A 14 9.546 -13.686 -8.336 1.00 11.34 C ATOM 210 C ARG A 14 9.727 -13.148 -9.753 1.00 1.34 C ATOM 211 O ARG A 14 10.222 -12.038 -9.948 1.00 5.14 O ATOM 212 CB ARG A 14 8.566 -12.801 -7.563 1.00 44.02 C ATOM 213 CG ARG A 14 8.176 -13.364 -6.207 1.00 11.43 C ATOM 214 CD ARG A 14 9.105 -12.868 -5.110 1.00 33.34 C ATOM 215 NE ARG A 14 9.207 -13.821 -4.008 1.00 31.23 N ATOM 216 CZ ARG A 14 9.683 -13.508 -2.808 1.00 33.30 C ATOM 217 NH1 ARG A 14 10.098 -12.274 -2.557 1.00 64.12 N1+ ATOM 218 NH2 ARG A 14 9.744 -14.430 -1.855 1.00 13.11 N ATOM 0 H ARG A 14 11.495 -13.038 -7.917 1.00 34.15 H new ATOM 0 HA ARG A 14 9.141 -14.696 -8.399 1.00 11.34 H new ATOM 0 HB2 ARG A 14 9.012 -11.816 -7.423 1.00 44.02 H new ATOM 0 HB3 ARG A 14 7.666 -12.662 -8.162 1.00 44.02 H new ATOM 0 HG2 ARG A 14 7.150 -13.077 -5.974 1.00 11.43 H new ATOM 0 HG3 ARG A 14 8.202 -14.453 -6.243 1.00 11.43 H new ATOM 0 HD2 ARG A 14 10.096 -12.689 -5.527 1.00 33.34 H new ATOM 0 HD3 ARG A 14 8.741 -11.913 -4.731 1.00 33.34 H new ATOM 0 HE ARG A 14 8.896 -14.779 -4.169 1.00 31.23 H new ATOM 0 HH11 ARG A 14 10.052 -11.562 -3.286 1.00 64.12 H new ATOM 0 HH12 ARG A 14 10.463 -12.036 -1.635 1.00 64.12 H new ATOM 0 HH21 ARG A 14 9.425 -15.380 -2.044 1.00 13.11 H new ATOM 0 HH22 ARG A 14 10.110 -14.188 -0.934 1.00 13.11 H new ATOM 232 N LYS A 15 9.323 -13.942 -10.738 1.00 52.10 N ATOM 233 CA LYS A 15 9.439 -13.546 -12.137 1.00 21.15 C ATOM 234 C LYS A 15 8.264 -12.665 -12.552 1.00 23.41 C ATOM 235 O LYS A 15 8.400 -11.804 -13.419 1.00 3.31 O ATOM 236 CB LYS A 15 9.505 -14.784 -13.034 1.00 22.05 C ATOM 237 CG LYS A 15 8.240 -15.624 -13.006 1.00 60.24 C ATOM 238 CD LYS A 15 7.309 -15.268 -14.153 1.00 23.34 C ATOM 239 CE LYS A 15 6.381 -16.424 -14.496 1.00 43.34 C ATOM 240 NZ LYS A 15 5.686 -16.209 -15.796 1.00 34.55 N1+ ATOM 0 H LYS A 15 8.912 -14.864 -10.594 1.00 52.10 H new ATOM 0 HA LYS A 15 10.359 -12.972 -12.252 1.00 21.15 H new ATOM 0 HB2 LYS A 15 9.699 -14.469 -14.059 1.00 22.05 H new ATOM 0 HB3 LYS A 15 10.348 -15.402 -12.725 1.00 22.05 H new ATOM 0 HG2 LYS A 15 8.502 -16.680 -13.063 1.00 60.24 H new ATOM 0 HG3 LYS A 15 7.724 -15.475 -12.058 1.00 60.24 H new ATOM 0 HD2 LYS A 15 6.718 -14.392 -13.885 1.00 23.34 H new ATOM 0 HD3 LYS A 15 7.897 -14.999 -15.031 1.00 23.34 H new ATOM 0 HE2 LYS A 15 6.955 -17.350 -14.539 1.00 43.34 H new ATOM 0 HE3 LYS A 15 5.642 -16.544 -13.704 1.00 43.34 H new ATOM 0 HZ1 LYS A 15 5.063 -17.018 -15.995 1.00 34.55 H new ATOM 0 HZ2 LYS A 15 5.119 -15.339 -15.747 1.00 34.55 H new ATOM 0 HZ3 LYS A 15 6.391 -16.120 -16.556 1.00 34.55 H new ATOM 254 N ASN A 16 7.114 -12.888 -11.927 1.00 74.22 N ATOM 255 CA ASN A 16 5.915 -12.115 -12.232 1.00 2.32 C ATOM 256 C ASN A 16 5.844 -10.859 -11.367 1.00 61.22 C ATOM 257 O ASN A 16 4.902 -10.074 -11.472 1.00 13.45 O ATOM 258 CB ASN A 16 4.664 -12.967 -12.018 1.00 35.24 C ATOM 259 CG ASN A 16 4.277 -13.749 -13.258 1.00 64.51 C ATOM 260 OD1 ASN A 16 4.552 -13.328 -14.382 1.00 50.32 O ATOM 261 ND2 ASN A 16 3.638 -14.896 -13.060 1.00 31.22 N ATOM 0 H ASN A 16 6.986 -13.598 -11.206 1.00 74.22 H new ATOM 0 HA ASN A 16 5.964 -11.813 -13.278 1.00 2.32 H new ATOM 0 HB2 ASN A 16 4.836 -13.660 -11.194 1.00 35.24 H new ATOM 0 HB3 ASN A 16 3.835 -12.323 -11.725 1.00 35.24 H new ATOM 0 HD21 ASN A 16 3.355 -15.466 -13.857 1.00 31.22 H new ATOM 0 HD22 ASN A 16 3.430 -15.207 -12.111 1.00 31.22 H new ATOM 268 N ASP A 17 6.845 -10.678 -10.513 1.00 63.14 N ATOM 269 CA ASP A 17 6.897 -9.519 -9.631 1.00 4.05 C ATOM 270 C ASP A 17 8.258 -8.834 -9.714 1.00 14.43 C ATOM 271 O ASP A 17 8.718 -8.224 -8.748 1.00 10.22 O ATOM 272 CB ASP A 17 6.609 -9.935 -8.187 1.00 62.44 C ATOM 273 CG ASP A 17 5.405 -10.849 -8.078 1.00 12.13 C ATOM 274 OD1 ASP A 17 5.501 -12.014 -8.518 1.00 64.23 O ATOM 275 OD2 ASP A 17 4.365 -10.399 -7.552 1.00 23.40 O1- ATOM 0 H ASP A 17 7.632 -11.320 -10.413 1.00 63.14 H new ATOM 0 HA ASP A 17 6.133 -8.812 -9.956 1.00 4.05 H new ATOM 0 HB2 ASP A 17 7.483 -10.440 -7.776 1.00 62.44 H new ATOM 0 HB3 ASP A 17 6.441 -9.044 -7.582 1.00 62.44 H new ATOM 280 N CYS A 18 8.897 -8.938 -10.874 1.00 22.14 N ATOM 281 CA CYS A 18 10.206 -8.331 -11.083 1.00 12.03 C ATOM 282 C CYS A 18 10.134 -6.815 -10.925 1.00 12.24 C ATOM 283 O CYS A 18 10.683 -6.251 -9.977 1.00 15.22 O ATOM 284 CB CYS A 18 10.738 -8.684 -12.473 1.00 65.22 C ATOM 285 SG CYS A 18 12.081 -9.915 -12.464 1.00 64.10 S ATOM 0 H CYS A 18 8.530 -9.437 -11.684 1.00 22.14 H new ATOM 0 HA CYS A 18 10.887 -8.726 -10.329 1.00 12.03 H new ATOM 0 HB2 CYS A 18 9.916 -9.063 -13.080 1.00 65.22 H new ATOM 0 HB3 CYS A 18 11.096 -7.774 -12.955 1.00 65.22 H new ATOM 290 N CYS A 19 9.452 -6.160 -11.858 1.00 52.34 N ATOM 291 CA CYS A 19 9.306 -4.710 -11.824 1.00 50.21 C ATOM 292 C CYS A 19 8.469 -4.218 -13.001 1.00 44.05 C ATOM 293 O CYS A 19 7.858 -5.013 -13.715 1.00 61.25 O ATOM 294 CB CYS A 19 10.680 -4.038 -11.844 1.00 45.44 C ATOM 295 SG CYS A 19 10.884 -2.723 -10.601 1.00 3.21 S ATOM 0 H CYS A 19 8.991 -6.611 -12.648 1.00 52.34 H new ATOM 0 HA CYS A 19 8.792 -4.444 -10.901 1.00 50.21 H new ATOM 0 HB2 CYS A 19 11.446 -4.797 -11.683 1.00 45.44 H new ATOM 0 HB3 CYS A 19 10.852 -3.617 -12.834 1.00 45.44 H new ATOM 300 N GLU A 20 8.448 -2.904 -13.198 1.00 0.41 N ATOM 301 CA GLU A 20 7.686 -2.307 -14.290 1.00 21.12 C ATOM 302 C GLU A 20 8.515 -2.263 -15.571 1.00 12.24 C ATOM 303 O GLU A 20 9.507 -1.540 -15.657 1.00 33.41 O ATOM 304 CB GLU A 20 7.234 -0.895 -13.913 1.00 34.22 C ATOM 305 CG GLU A 20 6.265 -0.280 -14.909 1.00 61.45 C ATOM 306 CD GLU A 20 5.333 0.731 -14.270 1.00 22.34 C ATOM 307 OE1 GLU A 20 5.831 1.629 -13.559 1.00 2.13 O1- ATOM 308 OE2 GLU A 20 4.107 0.623 -14.479 1.00 41.52 O ATOM 0 H GLU A 20 8.949 -2.232 -12.617 1.00 0.41 H new ATOM 0 HA GLU A 20 6.807 -2.927 -14.468 1.00 21.12 H new ATOM 0 HB2 GLU A 20 6.763 -0.924 -12.931 1.00 34.22 H new ATOM 0 HB3 GLU A 20 8.110 -0.253 -13.827 1.00 34.22 H new ATOM 0 HG2 GLU A 20 6.829 0.205 -15.706 1.00 61.45 H new ATOM 0 HG3 GLU A 20 5.675 -1.071 -15.371 1.00 61.45 H new ATOM 315 N GLY A 21 8.099 -3.043 -16.564 1.00 40.44 N ATOM 316 CA GLY A 21 8.813 -3.079 -17.827 1.00 52.55 C ATOM 317 C GLY A 21 10.033 -3.978 -17.778 1.00 53.30 C ATOM 318 O GLY A 21 11.045 -3.698 -18.421 1.00 0.22 O ATOM 0 H GLY A 21 7.281 -3.650 -16.516 1.00 40.44 H new ATOM 0 HA2 GLY A 21 8.141 -3.427 -18.611 1.00 52.55 H new ATOM 0 HA3 GLY A 21 9.121 -2.068 -18.096 1.00 52.55 H new ATOM 322 N LEU A 22 9.937 -5.060 -17.014 1.00 13.10 N ATOM 323 CA LEU A 22 11.042 -6.004 -16.882 1.00 41.51 C ATOM 324 C LEU A 22 10.566 -7.434 -17.112 1.00 64.04 C ATOM 325 O LEU A 22 9.376 -7.726 -17.009 1.00 31.15 O ATOM 326 CB LEU A 22 11.679 -5.881 -15.497 1.00 20.40 C ATOM 327 CG LEU A 22 12.424 -4.577 -15.213 1.00 3.03 C ATOM 328 CD1 LEU A 22 13.095 -4.632 -13.849 1.00 13.13 C ATOM 329 CD2 LEU A 22 13.450 -4.300 -16.302 1.00 73.44 C ATOM 0 H LEU A 22 9.106 -5.306 -16.476 1.00 13.10 H new ATOM 0 HA LEU A 22 11.787 -5.764 -17.640 1.00 41.51 H new ATOM 0 HB2 LEU A 22 10.896 -5.999 -14.748 1.00 20.40 H new ATOM 0 HB3 LEU A 22 12.375 -6.710 -15.365 1.00 20.40 H new ATOM 0 HG LEU A 22 11.700 -3.762 -15.207 1.00 3.03 H new ATOM 0 HD11 LEU A 22 13.621 -3.695 -13.664 1.00 13.13 H new ATOM 0 HD12 LEU A 22 12.340 -4.783 -13.078 1.00 13.13 H new ATOM 0 HD13 LEU A 22 13.806 -5.458 -13.826 1.00 13.13 H new ATOM 0 HD21 LEU A 22 13.970 -3.368 -16.083 1.00 73.44 H new ATOM 0 HD22 LEU A 22 14.170 -5.117 -16.340 1.00 73.44 H new ATOM 0 HD23 LEU A 22 12.945 -4.216 -17.265 1.00 73.44 H new ATOM 341 N GLU A 23 11.507 -8.321 -17.423 1.00 73.11 N ATOM 342 CA GLU A 23 11.183 -9.722 -17.667 1.00 72.50 C ATOM 343 C GLU A 23 12.314 -10.632 -17.195 1.00 73.15 C ATOM 344 O GLU A 23 13.406 -10.166 -16.868 1.00 53.25 O ATOM 345 CB GLU A 23 10.912 -9.955 -19.154 1.00 42.13 C ATOM 346 CG GLU A 23 9.468 -9.711 -19.556 1.00 54.44 C ATOM 347 CD GLU A 23 8.589 -10.929 -19.347 1.00 41.24 C ATOM 348 OE1 GLU A 23 9.043 -12.049 -19.661 1.00 33.22 O1- ATOM 349 OE2 GLU A 23 7.447 -10.761 -18.870 1.00 62.21 O ATOM 0 H GLU A 23 12.498 -8.095 -17.512 1.00 73.11 H new ATOM 0 HA GLU A 23 10.284 -9.965 -17.100 1.00 72.50 H new ATOM 0 HB2 GLU A 23 11.558 -9.301 -19.739 1.00 42.13 H new ATOM 0 HB3 GLU A 23 11.182 -10.980 -19.407 1.00 42.13 H new ATOM 0 HG2 GLU A 23 9.070 -8.877 -18.978 1.00 54.44 H new ATOM 0 HG3 GLU A 23 9.432 -9.417 -20.605 1.00 54.44 H new ATOM 356 N CYS A 24 12.044 -11.933 -17.163 1.00 3.15 N ATOM 357 CA CYS A 24 13.036 -12.909 -16.731 1.00 43.32 C ATOM 358 C CYS A 24 14.027 -13.211 -17.853 1.00 13.33 C ATOM 359 O CYS A 24 13.642 -13.349 -19.013 1.00 71.04 O ATOM 360 CB CYS A 24 12.350 -14.200 -16.280 1.00 63.05 C ATOM 361 SG CYS A 24 12.929 -14.828 -14.671 1.00 51.21 S ATOM 0 H CYS A 24 11.146 -12.335 -17.431 1.00 3.15 H new ATOM 0 HA CYS A 24 13.584 -12.484 -15.890 1.00 43.32 H new ATOM 0 HB2 CYS A 24 11.275 -14.027 -16.225 1.00 63.05 H new ATOM 0 HB3 CYS A 24 12.511 -14.968 -17.037 1.00 63.05 H new ATOM 366 N TYR A 25 15.302 -13.311 -17.496 1.00 42.15 N ATOM 367 CA TYR A 25 16.348 -13.594 -18.472 1.00 43.13 C ATOM 368 C TYR A 25 16.651 -15.088 -18.528 1.00 24.34 C ATOM 369 O TYR A 25 16.504 -15.802 -17.536 1.00 2.23 O ATOM 370 CB TYR A 25 17.619 -12.816 -18.128 1.00 24.23 C ATOM 371 CG TYR A 25 18.773 -13.095 -19.066 1.00 72.44 C ATOM 372 CD1 TYR A 25 18.669 -12.823 -20.425 1.00 1.13 C ATOM 373 CD2 TYR A 25 19.965 -13.630 -18.594 1.00 73.43 C ATOM 374 CE1 TYR A 25 19.719 -13.077 -21.286 1.00 40.22 C ATOM 375 CE2 TYR A 25 21.020 -13.886 -19.448 1.00 20.10 C ATOM 376 CZ TYR A 25 20.893 -13.607 -20.793 1.00 72.10 C ATOM 377 OH TYR A 25 21.941 -13.861 -21.646 1.00 42.01 O ATOM 0 H TYR A 25 15.636 -13.200 -16.539 1.00 42.15 H new ATOM 0 HA TYR A 25 15.991 -13.278 -19.452 1.00 43.13 H new ATOM 0 HB2 TYR A 25 17.398 -11.749 -18.145 1.00 24.23 H new ATOM 0 HB3 TYR A 25 17.921 -13.062 -17.110 1.00 24.23 H new ATOM 0 HD1 TYR A 25 17.752 -12.406 -20.814 1.00 1.13 H new ATOM 0 HD2 TYR A 25 20.069 -13.849 -17.542 1.00 73.43 H new ATOM 0 HE1 TYR A 25 19.621 -12.862 -22.340 1.00 40.22 H new ATOM 0 HE2 TYR A 25 21.940 -14.303 -19.065 1.00 20.10 H new ATOM 0 HH TYR A 25 22.693 -14.232 -21.139 1.00 42.01 H new ATOM 520 N VAL A 33 17.529 -12.972 -13.967 1.00 62.34 N ATOM 521 CA VAL A 33 17.175 -11.766 -13.229 1.00 22.01 C ATOM 522 C VAL A 33 16.275 -10.858 -14.058 1.00 53.22 C ATOM 523 O VAL A 33 15.993 -11.140 -15.223 1.00 65.03 O ATOM 524 CB VAL A 33 18.430 -10.978 -12.806 1.00 32.31 C ATOM 525 CG1 VAL A 33 19.427 -11.895 -12.114 1.00 3.23 C ATOM 526 CG2 VAL A 33 19.064 -10.300 -14.010 1.00 64.44 C ATOM 0 HA VAL A 33 16.638 -12.088 -12.337 1.00 22.01 H new ATOM 0 HB VAL A 33 18.131 -10.205 -12.098 1.00 32.31 H new ATOM 0 HG11 VAL A 33 20.307 -11.322 -11.822 1.00 3.23 H new ATOM 0 HG12 VAL A 33 18.967 -12.330 -11.227 1.00 3.23 H new ATOM 0 HG13 VAL A 33 19.723 -12.692 -12.796 1.00 3.23 H new ATOM 0 HG21 VAL A 33 19.949 -9.748 -13.693 1.00 64.44 H new ATOM 0 HG22 VAL A 33 19.350 -11.054 -14.743 1.00 64.44 H new ATOM 0 HG23 VAL A 33 18.348 -9.611 -14.458 1.00 64.44 H new ATOM 536 N CYS A 34 15.825 -9.765 -13.450 1.00 44.23 N ATOM 537 CA CYS A 34 14.956 -8.813 -14.132 1.00 2.34 C ATOM 538 C CYS A 34 15.718 -8.063 -15.221 1.00 74.42 C ATOM 539 O CYS A 34 16.707 -7.384 -14.947 1.00 63.45 O ATOM 540 CB CYS A 34 14.369 -7.818 -13.129 1.00 12.11 C ATOM 541 SG CYS A 34 13.537 -8.598 -11.709 1.00 33.54 S ATOM 0 H CYS A 34 16.048 -9.517 -12.486 1.00 44.23 H new ATOM 0 HA CYS A 34 14.144 -9.371 -14.599 1.00 2.34 H new ATOM 0 HB2 CYS A 34 15.169 -7.176 -12.760 1.00 12.11 H new ATOM 0 HB3 CYS A 34 13.656 -7.175 -13.646 1.00 12.11 H new ATOM 546 N VAL A 35 15.249 -8.192 -16.458 1.00 52.22 N ATOM 547 CA VAL A 35 15.885 -7.526 -17.589 1.00 73.22 C ATOM 548 C VAL A 35 14.909 -6.592 -18.297 1.00 34.14 C ATOM 549 O VAL A 35 13.696 -6.804 -18.295 1.00 74.20 O ATOM 550 CB VAL A 35 16.429 -8.546 -18.607 1.00 22.11 C ATOM 551 CG1 VAL A 35 17.710 -9.185 -18.089 1.00 55.34 C ATOM 552 CG2 VAL A 35 15.382 -9.605 -18.914 1.00 13.23 C ATOM 0 H VAL A 35 14.432 -8.751 -16.702 1.00 52.22 H new ATOM 0 HA VAL A 35 16.715 -6.945 -17.188 1.00 73.22 H new ATOM 0 HB VAL A 35 16.661 -8.020 -19.533 1.00 22.11 H new ATOM 0 HG11 VAL A 35 18.080 -9.903 -18.821 1.00 55.34 H new ATOM 0 HG12 VAL A 35 18.462 -8.413 -17.926 1.00 55.34 H new ATOM 0 HG13 VAL A 35 17.507 -9.698 -17.149 1.00 55.34 H new ATOM 0 HG21 VAL A 35 15.785 -10.317 -19.635 1.00 13.23 H new ATOM 0 HG22 VAL A 35 15.115 -10.130 -17.997 1.00 13.23 H new ATOM 0 HG23 VAL A 35 14.494 -9.129 -19.331 1.00 13.23 H new ATOM 562 N PRO A 36 15.449 -5.533 -18.917 1.00 14.42 N ATOM 563 CA PRO A 36 14.643 -4.544 -19.640 1.00 15.12 C ATOM 564 C PRO A 36 14.043 -5.111 -20.922 1.00 33.54 C ATOM 565 O PRO A 36 14.753 -5.678 -21.752 1.00 61.25 O ATOM 566 CB PRO A 36 15.648 -3.436 -19.966 1.00 24.35 C ATOM 567 CG PRO A 36 16.972 -4.120 -19.985 1.00 33.43 C ATOM 568 CD PRO A 36 16.886 -5.217 -18.959 1.00 44.32 C ATOM 0 HA PRO A 36 13.790 -4.205 -19.052 1.00 15.12 H new ATOM 0 HB2 PRO A 36 15.428 -2.972 -20.928 1.00 24.35 H new ATOM 0 HB3 PRO A 36 15.622 -2.645 -19.217 1.00 24.35 H new ATOM 0 HG2 PRO A 36 17.187 -4.526 -20.973 1.00 33.43 H new ATOM 0 HG3 PRO A 36 17.775 -3.423 -19.745 1.00 33.43 H new ATOM 0 HD2 PRO A 36 17.480 -6.084 -19.247 1.00 44.32 H new ATOM 0 HD3 PRO A 36 17.254 -4.888 -17.987 1.00 44.32 H new ATOM 576 N ILE A 37 12.732 -4.956 -21.075 1.00 43.04 N ATOM 577 CA ILE A 37 12.038 -5.452 -22.257 1.00 30.13 C ATOM 578 C ILE A 37 12.179 -4.483 -23.425 1.00 62.14 C ATOM 579 O ILE A 37 11.975 -3.277 -23.292 1.00 13.55 O ATOM 580 CB ILE A 37 10.542 -5.684 -21.975 1.00 53.44 C ATOM 581 CG1 ILE A 37 10.365 -6.707 -20.852 1.00 32.33 C ATOM 582 CG2 ILE A 37 9.830 -6.148 -23.237 1.00 52.54 C ATOM 583 CD1 ILE A 37 9.100 -6.507 -20.046 1.00 30.21 C ATOM 0 H ILE A 37 12.130 -4.491 -20.396 1.00 43.04 H new ATOM 0 HA ILE A 37 12.502 -6.403 -22.519 1.00 30.13 H new ATOM 0 HB ILE A 37 10.098 -4.741 -21.656 1.00 53.44 H new ATOM 0 HG12 ILE A 37 10.358 -7.709 -21.282 1.00 32.33 H new ATOM 0 HG13 ILE A 37 11.224 -6.653 -20.184 1.00 32.33 H new ATOM 0 HG21 ILE A 37 8.774 -6.308 -23.021 1.00 52.54 H new ATOM 0 HG22 ILE A 37 9.931 -5.388 -24.012 1.00 52.54 H new ATOM 0 HG23 ILE A 37 10.274 -7.081 -23.583 1.00 52.54 H new ATOM 0 HD11 ILE A 37 9.040 -7.268 -19.268 1.00 30.21 H new ATOM 0 HD12 ILE A 37 9.114 -5.518 -19.587 1.00 30.21 H new ATOM 0 HD13 ILE A 37 8.234 -6.590 -20.702 1.00 30.21 H new ATOM 595 N PRO A 38 12.536 -5.021 -24.601 1.00 44.01 N ATOM 596 CA PRO A 38 12.711 -4.222 -25.817 1.00 45.20 C ATOM 597 C PRO A 38 11.388 -3.685 -26.353 1.00 54.33 C ATOM 598 O PRO A 38 10.399 -4.412 -26.433 1.00 60.25 O ATOM 599 CB PRO A 38 13.327 -5.212 -26.808 1.00 73.53 C ATOM 600 CG PRO A 38 12.879 -6.552 -26.332 1.00 4.32 C ATOM 601 CD PRO A 38 12.797 -6.451 -24.833 1.00 74.43 C ATOM 0 HA PRO A 38 13.325 -3.339 -25.639 1.00 45.20 H new ATOM 0 HB2 PRO A 38 12.986 -5.019 -27.825 1.00 73.53 H new ATOM 0 HB3 PRO A 38 14.414 -5.138 -26.817 1.00 73.53 H new ATOM 0 HG2 PRO A 38 11.911 -6.815 -26.759 1.00 4.32 H new ATOM 0 HG3 PRO A 38 13.582 -7.329 -26.633 1.00 4.32 H new ATOM 0 HD2 PRO A 38 11.999 -7.075 -24.431 1.00 74.43 H new ATOM 0 HD3 PRO A 38 13.723 -6.773 -24.357 1.00 74.43 H new ATOM 609 N GLY A 39 11.377 -2.407 -26.720 1.00 4.32 N ATOM 610 CA GLY A 39 10.170 -1.795 -27.244 1.00 65.10 C ATOM 611 C GLY A 39 9.101 -1.622 -26.184 1.00 13.00 C ATOM 612 O GLY A 39 7.950 -1.314 -26.497 1.00 24.44 O ATOM 0 H GLY A 39 12.183 -1.784 -26.664 1.00 4.32 H new ATOM 0 HA2 GLY A 39 10.415 -0.822 -27.671 1.00 65.10 H new ATOM 0 HA3 GLY A 39 9.778 -2.409 -28.055 1.00 65.10 H new ATOM 616 N PHE A 40 9.480 -1.821 -24.926 1.00 1.42 N ATOM 617 CA PHE A 40 8.543 -1.686 -23.815 1.00 63.23 C ATOM 618 C PHE A 40 7.993 -0.266 -23.736 1.00 75.24 C ATOM 619 O PHE A 40 8.691 0.701 -24.042 1.00 4.41 O ATOM 620 CB PHE A 40 9.228 -2.054 -22.497 1.00 21.42 C ATOM 621 CG PHE A 40 8.509 -1.536 -21.284 1.00 11.33 C ATOM 622 CD1 PHE A 40 7.314 -2.107 -20.874 1.00 4.14 C ATOM 623 CD2 PHE A 40 9.026 -0.479 -20.554 1.00 44.51 C ATOM 624 CE1 PHE A 40 6.650 -1.633 -19.758 1.00 25.44 C ATOM 625 CE2 PHE A 40 8.367 0.000 -19.438 1.00 1.00 C ATOM 626 CZ PHE A 40 7.177 -0.577 -19.039 1.00 62.30 C ATOM 0 H PHE A 40 10.428 -2.076 -24.650 1.00 1.42 H new ATOM 0 HA PHE A 40 7.711 -2.369 -23.988 1.00 63.23 H new ATOM 0 HB2 PHE A 40 9.306 -3.139 -22.428 1.00 21.42 H new ATOM 0 HB3 PHE A 40 10.245 -1.661 -22.503 1.00 21.42 H new ATOM 0 HD1 PHE A 40 6.897 -2.932 -21.433 1.00 4.14 H new ATOM 0 HD2 PHE A 40 9.956 -0.023 -20.861 1.00 44.51 H new ATOM 0 HE1 PHE A 40 5.720 -2.087 -19.448 1.00 25.44 H new ATOM 0 HE2 PHE A 40 8.782 0.825 -18.878 1.00 1.00 H new ATOM 0 HZ PHE A 40 6.660 -0.204 -18.167 1.00 62.30 H new ATOM 636 N CYS A 41 6.734 -0.148 -23.325 1.00 41.12 N ATOM 637 CA CYS A 41 6.087 1.153 -23.207 1.00 52.51 C ATOM 638 C CYS A 41 4.919 1.092 -22.227 1.00 43.12 C ATOM 639 O CYS A 41 4.722 0.090 -21.540 1.00 21.44 O ATOM 640 CB CYS A 41 5.594 1.628 -24.575 1.00 65.44 C ATOM 641 SG CYS A 41 4.274 0.595 -25.289 1.00 51.34 S ATOM 0 H CYS A 41 6.142 -0.938 -23.068 1.00 41.12 H new ATOM 0 HA CYS A 41 6.822 1.863 -22.827 1.00 52.51 H new ATOM 0 HB2 CYS A 41 5.230 2.651 -24.483 1.00 65.44 H new ATOM 0 HB3 CYS A 41 6.437 1.650 -25.266 1.00 65.44 H new ATOM 646 N LEU A 42 4.147 2.171 -22.169 1.00 12.45 N ATOM 647 CA LEU A 42 2.997 2.242 -21.273 1.00 22.41 C ATOM 648 C LEU A 42 1.712 2.492 -22.056 1.00 51.03 C ATOM 649 O LEU A 42 1.748 2.929 -23.207 1.00 23.33 O ATOM 650 CB LEU A 42 3.200 3.347 -20.236 1.00 3.12 C ATOM 651 CG LEU A 42 4.566 3.380 -19.548 1.00 35.22 C ATOM 652 CD1 LEU A 42 4.693 4.616 -18.673 1.00 14.43 C ATOM 653 CD2 LEU A 42 4.777 2.117 -18.725 1.00 64.35 C ATOM 0 H LEU A 42 4.296 3.009 -22.731 1.00 12.45 H new ATOM 0 HA LEU A 42 2.908 1.284 -20.760 1.00 22.41 H new ATOM 0 HB2 LEU A 42 3.037 4.309 -20.723 1.00 3.12 H new ATOM 0 HB3 LEU A 42 2.432 3.244 -19.469 1.00 3.12 H new ATOM 0 HG LEU A 42 5.338 3.424 -20.316 1.00 35.22 H new ATOM 0 HD11 LEU A 42 5.671 4.622 -18.192 1.00 14.43 H new ATOM 0 HD12 LEU A 42 4.585 5.510 -19.288 1.00 14.43 H new ATOM 0 HD13 LEU A 42 3.914 4.604 -17.911 1.00 14.43 H new ATOM 0 HD21 LEU A 42 5.753 2.156 -18.242 1.00 64.35 H new ATOM 0 HD22 LEU A 42 3.999 2.044 -17.965 1.00 64.35 H new ATOM 0 HD23 LEU A 42 4.730 1.245 -19.378 1.00 64.35 H new ATOM 665 N VAL A 43 0.576 2.215 -21.423 1.00 43.30 N ATOM 666 CA VAL A 43 -0.721 2.414 -22.059 1.00 31.01 C ATOM 667 C VAL A 43 -1.439 3.626 -21.475 1.00 54.02 C ATOM 668 O VAL A 43 -0.897 4.333 -20.625 1.00 1.44 O ATOM 669 CB VAL A 43 -1.620 1.173 -21.900 1.00 21.11 C ATOM 670 CG1 VAL A 43 -1.058 0.002 -22.690 1.00 24.03 C ATOM 671 CG2 VAL A 43 -1.773 0.811 -20.430 1.00 2.01 C ATOM 0 H VAL A 43 0.528 1.852 -20.471 1.00 43.30 H new ATOM 0 HA VAL A 43 -0.531 2.583 -23.119 1.00 31.01 H new ATOM 0 HB VAL A 43 -2.607 1.408 -22.297 1.00 21.11 H new ATOM 0 HG11 VAL A 43 -1.706 -0.865 -22.566 1.00 24.03 H new ATOM 0 HG12 VAL A 43 -1.005 0.267 -23.746 1.00 24.03 H new ATOM 0 HG13 VAL A 43 -0.059 -0.237 -22.326 1.00 24.03 H new ATOM 0 HG21 VAL A 43 -2.411 -0.068 -20.336 1.00 2.01 H new ATOM 0 HG22 VAL A 43 -0.793 0.595 -20.005 1.00 2.01 H new ATOM 0 HG23 VAL A 43 -2.225 1.646 -19.895 1.00 2.01 H new ATOM 681 N LYS A 44 -2.663 3.861 -21.937 1.00 2.34 N ATOM 682 CA LYS A 44 -3.457 4.986 -21.460 1.00 53.21 C ATOM 683 C LYS A 44 -4.071 4.681 -20.097 1.00 52.14 C ATOM 684 O LYS A 44 -4.776 5.512 -19.524 1.00 22.22 O ATOM 685 CB LYS A 44 -4.562 5.319 -22.466 1.00 61.32 C ATOM 686 CG LYS A 44 -5.623 4.239 -22.584 1.00 71.24 C ATOM 687 CD LYS A 44 -5.544 3.523 -23.922 1.00 71.12 C ATOM 688 CE LYS A 44 -6.846 2.807 -24.250 1.00 11.52 C ATOM 689 NZ LYS A 44 -6.763 2.067 -25.539 1.00 43.31 N1+ ATOM 0 H LYS A 44 -3.126 3.287 -22.641 1.00 2.34 H new ATOM 0 HA LYS A 44 -2.796 5.847 -21.356 1.00 53.21 H new ATOM 0 HB2 LYS A 44 -5.039 6.254 -22.173 1.00 61.32 H new ATOM 0 HB3 LYS A 44 -4.113 5.484 -23.445 1.00 61.32 H new ATOM 0 HG2 LYS A 44 -5.500 3.517 -21.776 1.00 71.24 H new ATOM 0 HG3 LYS A 44 -6.611 4.684 -22.466 1.00 71.24 H new ATOM 0 HD2 LYS A 44 -5.316 4.243 -24.708 1.00 71.12 H new ATOM 0 HD3 LYS A 44 -4.726 2.802 -23.902 1.00 71.12 H new ATOM 0 HE2 LYS A 44 -7.090 2.111 -23.447 1.00 11.52 H new ATOM 0 HE3 LYS A 44 -7.657 3.533 -24.300 1.00 11.52 H new ATOM 0 HZ1 LYS A 44 -7.670 1.593 -25.726 1.00 43.31 H new ATOM 0 HZ2 LYS A 44 -6.555 2.734 -26.309 1.00 43.31 H new ATOM 0 HZ3 LYS A 44 -6.006 1.356 -25.483 1.00 43.31 H new ATOM 703 N TRP A 45 -3.798 3.487 -19.586 1.00 61.52 N ATOM 704 CA TRP A 45 -4.323 3.074 -18.289 1.00 74.50 C ATOM 705 C TRP A 45 -3.191 2.709 -17.335 1.00 42.02 C ATOM 706 O TRP A 45 -3.414 2.070 -16.307 1.00 73.52 O ATOM 707 CB TRP A 45 -5.270 1.883 -18.455 1.00 42.20 C ATOM 708 CG TRP A 45 -6.479 2.197 -19.283 1.00 43.15 C ATOM 709 CD1 TRP A 45 -6.796 1.672 -20.504 1.00 21.34 C ATOM 710 CD2 TRP A 45 -7.530 3.111 -18.953 1.00 53.41 C ATOM 711 NE1 TRP A 45 -7.981 2.203 -20.951 1.00 41.43 N ATOM 712 CE2 TRP A 45 -8.453 3.088 -20.018 1.00 25.41 C ATOM 713 CE3 TRP A 45 -7.784 3.944 -17.860 1.00 1.32 C ATOM 714 CZ2 TRP A 45 -9.607 3.867 -20.019 1.00 64.03 C ATOM 715 CZ3 TRP A 45 -8.929 4.718 -17.864 1.00 34.23 C ATOM 716 CH2 TRP A 45 -9.830 4.675 -18.938 1.00 24.53 C ATOM 0 H TRP A 45 -3.217 2.788 -20.049 1.00 61.52 H new ATOM 0 HA TRP A 45 -4.875 3.912 -17.865 1.00 74.50 H new ATOM 0 HB2 TRP A 45 -4.727 1.058 -18.916 1.00 42.20 H new ATOM 0 HB3 TRP A 45 -5.591 1.543 -17.470 1.00 42.20 H new ATOM 0 HD1 TRP A 45 -6.202 0.946 -21.039 1.00 21.34 H new ATOM 0 HE1 TRP A 45 -8.436 1.975 -21.835 1.00 41.43 H new ATOM 0 HE3 TRP A 45 -7.098 3.982 -17.027 1.00 1.32 H new ATOM 0 HZ2 TRP A 45 -10.302 3.834 -20.845 1.00 64.03 H new ATOM 0 HZ3 TRP A 45 -9.134 5.367 -17.026 1.00 34.23 H new ATOM 0 HH2 TRP A 45 -10.716 5.291 -18.911 1.00 24.53 H new ATOM 727 N LYS A 46 -1.976 3.119 -17.681 1.00 42.21 N ATOM 728 CA LYS A 46 -0.808 2.837 -16.855 1.00 51.21 C ATOM 729 C LYS A 46 -0.243 4.121 -16.257 1.00 0.41 C ATOM 730 O LYS A 46 -0.297 5.182 -16.878 1.00 73.52 O ATOM 731 CB LYS A 46 0.268 2.130 -17.681 1.00 62.45 C ATOM 732 CG LYS A 46 0.052 0.632 -17.806 1.00 61.44 C ATOM 733 CD LYS A 46 0.974 -0.145 -16.882 1.00 44.12 C ATOM 734 CE LYS A 46 1.455 -1.435 -17.528 1.00 21.31 C ATOM 735 NZ LYS A 46 1.997 -2.391 -16.523 1.00 41.31 N1+ ATOM 0 H LYS A 46 -1.774 3.649 -18.529 1.00 42.21 H new ATOM 0 HA LYS A 46 -1.119 2.183 -16.040 1.00 51.21 H new ATOM 0 HB2 LYS A 46 0.296 2.569 -18.678 1.00 62.45 H new ATOM 0 HB3 LYS A 46 1.242 2.312 -17.226 1.00 62.45 H new ATOM 0 HG2 LYS A 46 -0.985 0.393 -17.571 1.00 61.44 H new ATOM 0 HG3 LYS A 46 0.225 0.324 -18.837 1.00 61.44 H new ATOM 0 HD2 LYS A 46 1.832 0.473 -16.619 1.00 44.12 H new ATOM 0 HD3 LYS A 46 0.451 -0.375 -15.954 1.00 44.12 H new ATOM 0 HE2 LYS A 46 0.629 -1.902 -18.065 1.00 21.31 H new ATOM 0 HE3 LYS A 46 2.226 -1.207 -18.264 1.00 21.31 H new ATOM 0 HZ1 LYS A 46 2.314 -3.257 -17.003 1.00 41.31 H new ATOM 0 HZ2 LYS A 46 2.801 -1.955 -16.028 1.00 41.31 H new ATOM 0 HZ3 LYS A 46 1.255 -2.629 -15.835 1.00 41.31 H new ATOM 749 N GLN A 47 0.300 4.017 -15.048 1.00 64.53 N ATOM 750 CA GLN A 47 0.877 5.170 -14.367 1.00 74.13 C ATOM 751 C GLN A 47 1.945 5.833 -15.230 1.00 13.14 C ATOM 752 O GLN A 47 2.706 5.158 -15.923 1.00 23.10 O ATOM 753 CB GLN A 47 1.477 4.748 -13.025 1.00 24.11 C ATOM 754 CG GLN A 47 0.578 5.045 -11.836 1.00 62.21 C ATOM 755 CD GLN A 47 0.797 4.083 -10.685 1.00 72.54 C ATOM 756 OE1 GLN A 47 1.764 3.322 -10.672 1.00 23.43 O ATOM 757 NE2 GLN A 47 -0.105 4.111 -9.710 1.00 45.00 N ATOM 0 H GLN A 47 0.352 3.146 -14.520 1.00 64.53 H new ATOM 0 HA GLN A 47 0.080 5.892 -14.189 1.00 74.13 H new ATOM 0 HB2 GLN A 47 1.689 3.679 -13.051 1.00 24.11 H new ATOM 0 HB3 GLN A 47 2.430 5.259 -12.886 1.00 24.11 H new ATOM 0 HG2 GLN A 47 0.760 6.064 -11.493 1.00 62.21 H new ATOM 0 HG3 GLN A 47 -0.464 4.996 -12.152 1.00 62.21 H new ATOM 0 HE21 GLN A 47 -0.892 4.758 -9.761 1.00 45.00 H new ATOM 0 HE22 GLN A 47 -0.011 3.485 -8.910 1.00 45.00 H new ATOM 766 N CYS A 48 1.996 7.161 -15.184 1.00 31.24 N ATOM 767 CA CYS A 48 2.969 7.917 -15.961 1.00 22.31 C ATOM 768 C CYS A 48 4.072 8.470 -15.062 1.00 55.30 C ATOM 769 O CYS A 48 5.149 8.831 -15.535 1.00 50.32 O ATOM 770 CB CYS A 48 2.280 9.062 -16.706 1.00 73.10 C ATOM 771 SG CYS A 48 1.905 10.508 -15.664 1.00 25.31 S ATOM 0 H CYS A 48 1.373 7.735 -14.616 1.00 31.24 H new ATOM 0 HA CYS A 48 3.421 7.241 -16.687 1.00 22.31 H new ATOM 0 HB2 CYS A 48 2.916 9.378 -17.532 1.00 73.10 H new ATOM 0 HB3 CYS A 48 1.352 8.691 -17.142 1.00 73.10 H new ATOM 776 N ASP A 49 3.792 8.535 -13.765 1.00 45.13 N ATOM 777 CA ASP A 49 4.760 9.044 -12.800 1.00 34.44 C ATOM 778 C ASP A 49 6.110 8.355 -12.969 1.00 31.03 C ATOM 779 O ASP A 49 6.225 7.142 -12.798 1.00 25.13 O ATOM 780 CB ASP A 49 4.244 8.839 -11.374 1.00 20.02 C ATOM 781 CG ASP A 49 5.133 9.497 -10.337 1.00 23.14 C ATOM 782 OD1 ASP A 49 5.043 10.731 -10.176 1.00 10.54 O1- ATOM 783 OD2 ASP A 49 5.920 8.776 -9.687 1.00 41.44 O ATOM 0 H ASP A 49 2.904 8.242 -13.358 1.00 45.13 H new ATOM 0 HA ASP A 49 4.892 10.111 -12.982 1.00 34.44 H new ATOM 0 HB2 ASP A 49 3.235 9.245 -11.294 1.00 20.02 H new ATOM 0 HB3 ASP A 49 4.176 7.771 -11.165 1.00 20.02 H new ATOM 788 N GLY A 50 7.129 9.139 -13.307 1.00 64.44 N ATOM 789 CA GLY A 50 8.458 8.586 -13.496 1.00 42.12 C ATOM 790 C GLY A 50 8.710 8.157 -14.928 1.00 40.31 C ATOM 791 O GLY A 50 9.840 8.228 -15.415 1.00 15.21 O ATOM 0 H GLY A 50 7.059 10.146 -13.453 1.00 64.44 H new ATOM 0 HA2 GLY A 50 9.202 9.329 -13.206 1.00 42.12 H new ATOM 0 HA3 GLY A 50 8.589 7.729 -12.835 1.00 42.12 H new ATOM 795 N ARG A 51 7.657 7.711 -15.605 1.00 1.11 N ATOM 796 CA ARG A 51 7.770 7.266 -16.989 1.00 3.05 C ATOM 797 C ARG A 51 7.044 8.224 -17.929 1.00 2.25 C ATOM 798 O ARG A 51 6.394 7.797 -18.883 1.00 3.34 O ATOM 799 CB ARG A 51 7.202 5.854 -17.141 1.00 51.11 C ATOM 800 CG ARG A 51 8.057 4.780 -16.491 1.00 20.31 C ATOM 801 CD ARG A 51 7.864 4.750 -14.983 1.00 11.03 C ATOM 802 NE ARG A 51 8.427 3.544 -14.382 1.00 71.21 N ATOM 803 CZ ARG A 51 8.631 3.399 -13.078 1.00 71.51 C ATOM 804 NH1 ARG A 51 8.319 4.379 -12.242 1.00 5.32 N1+ ATOM 805 NH2 ARG A 51 9.148 2.271 -12.607 1.00 71.12 N ATOM 0 H ARG A 51 6.716 7.648 -15.218 1.00 1.11 H new ATOM 0 HA ARG A 51 8.827 7.255 -17.256 1.00 3.05 H new ATOM 0 HB2 ARG A 51 6.203 5.825 -16.705 1.00 51.11 H new ATOM 0 HB3 ARG A 51 7.094 5.627 -18.202 1.00 51.11 H new ATOM 0 HG2 ARG A 51 7.802 3.807 -16.911 1.00 20.31 H new ATOM 0 HG3 ARG A 51 9.107 4.961 -16.721 1.00 20.31 H new ATOM 0 HD2 ARG A 51 8.333 5.628 -14.540 1.00 11.03 H new ATOM 0 HD3 ARG A 51 6.800 4.807 -14.753 1.00 11.03 H new ATOM 0 HE ARG A 51 8.677 2.770 -14.998 1.00 71.21 H new ATOM 0 HH11 ARG A 51 7.921 5.247 -12.600 1.00 5.32 H new ATOM 0 HH12 ARG A 51 8.477 4.265 -11.241 1.00 5.32 H new ATOM 0 HH21 ARG A 51 9.389 1.514 -13.247 1.00 71.12 H new ATOM 0 HH22 ARG A 51 9.304 2.161 -11.605 1.00 71.12 H new ATOM 819 N GLU A 52 7.158 9.519 -17.650 1.00 24.42 N ATOM 820 CA GLU A 52 6.511 10.536 -18.471 1.00 31.15 C ATOM 821 C GLU A 52 7.049 10.508 -19.897 1.00 45.14 C ATOM 822 O GLU A 52 6.437 11.055 -20.814 1.00 54.45 O ATOM 823 CB GLU A 52 6.721 11.924 -17.861 1.00 70.10 C ATOM 824 CG GLU A 52 8.155 12.418 -17.953 1.00 13.21 C ATOM 825 CD GLU A 52 8.422 13.602 -17.044 1.00 41.43 C ATOM 826 OE1 GLU A 52 7.810 14.668 -17.263 1.00 61.42 O ATOM 827 OE2 GLU A 52 9.245 13.463 -16.115 1.00 51.44 O1- ATOM 0 H GLU A 52 7.692 9.888 -16.863 1.00 24.42 H new ATOM 0 HA GLU A 52 5.444 10.318 -18.501 1.00 31.15 H new ATOM 0 HB2 GLU A 52 6.067 12.636 -18.365 1.00 70.10 H new ATOM 0 HB3 GLU A 52 6.420 11.901 -16.814 1.00 70.10 H new ATOM 0 HG2 GLU A 52 8.833 11.605 -17.694 1.00 13.21 H new ATOM 0 HG3 GLU A 52 8.374 12.699 -18.983 1.00 13.21 H new ATOM 834 N ARG A 53 8.200 9.867 -20.078 1.00 4.13 N ATOM 835 CA ARG A 53 8.823 9.769 -21.391 1.00 53.25 C ATOM 836 C ARG A 53 9.086 8.312 -21.761 1.00 61.40 C ATOM 837 O ARG A 53 9.960 8.016 -22.576 1.00 72.20 O ATOM 838 CB ARG A 53 10.133 10.558 -21.419 1.00 72.43 C ATOM 839 CG ARG A 53 9.972 12.019 -21.030 1.00 65.33 C ATOM 840 CD ARG A 53 11.031 12.889 -21.689 1.00 3.24 C ATOM 841 NE ARG A 53 10.887 14.297 -21.324 1.00 34.41 N ATOM 842 CZ ARG A 53 11.858 15.193 -21.454 1.00 52.53 C ATOM 843 NH1 ARG A 53 13.038 14.832 -21.937 1.00 75.13 N1+ ATOM 844 NH2 ARG A 53 11.649 16.455 -21.102 1.00 14.35 N ATOM 0 H ARG A 53 8.720 9.408 -19.330 1.00 4.13 H new ATOM 0 HA ARG A 53 8.136 10.194 -22.123 1.00 53.25 H new ATOM 0 HB2 ARG A 53 10.846 10.087 -20.742 1.00 72.43 H new ATOM 0 HB3 ARG A 53 10.560 10.502 -22.420 1.00 72.43 H new ATOM 0 HG2 ARG A 53 8.981 12.367 -21.320 1.00 65.33 H new ATOM 0 HG3 ARG A 53 10.040 12.118 -19.947 1.00 65.33 H new ATOM 0 HD2 ARG A 53 12.021 12.538 -21.398 1.00 3.24 H new ATOM 0 HD3 ARG A 53 10.962 12.786 -22.772 1.00 3.24 H new ATOM 0 HE ARG A 53 9.991 14.608 -20.949 1.00 34.41 H new ATOM 0 HH11 ARG A 53 13.202 13.863 -22.210 1.00 75.13 H new ATOM 0 HH12 ARG A 53 13.782 15.523 -22.036 1.00 75.13 H new ATOM 0 HH21 ARG A 53 10.742 16.737 -20.731 1.00 14.35 H new ATOM 0 HH22 ARG A 53 12.396 17.143 -21.202 1.00 14.35 H new ATOM 858 N ASP A 54 8.326 7.406 -21.156 1.00 54.44 N ATOM 859 CA ASP A 54 8.476 5.981 -21.422 1.00 31.21 C ATOM 860 C ASP A 54 7.221 5.416 -22.080 1.00 61.13 C ATOM 861 O ASP A 54 7.268 4.377 -22.740 1.00 60.01 O ATOM 862 CB ASP A 54 8.769 5.227 -20.123 1.00 61.24 C ATOM 863 CG ASP A 54 9.987 4.332 -20.236 1.00 62.32 C ATOM 864 OD1 ASP A 54 9.873 3.247 -20.844 1.00 42.43 O1- ATOM 865 OD2 ASP A 54 11.056 4.717 -19.717 1.00 42.13 O ATOM 0 H ASP A 54 7.599 7.634 -20.477 1.00 54.44 H new ATOM 0 HA ASP A 54 9.314 5.850 -22.107 1.00 31.21 H new ATOM 0 HB2 ASP A 54 8.922 5.944 -19.317 1.00 61.24 H new ATOM 0 HB3 ASP A 54 7.902 4.624 -19.853 1.00 61.24 H new ATOM 870 N CYS A 55 6.101 6.105 -21.896 1.00 51.44 N ATOM 871 CA CYS A 55 4.833 5.672 -22.471 1.00 52.31 C ATOM 872 C CYS A 55 4.983 5.379 -23.961 1.00 63.35 C ATOM 873 O CYS A 55 5.992 5.726 -24.575 1.00 61.14 O ATOM 874 CB CYS A 55 3.760 6.741 -22.256 1.00 15.01 C ATOM 875 SG CYS A 55 3.525 7.219 -20.514 1.00 50.34 S ATOM 0 H CYS A 55 6.045 6.966 -21.353 1.00 51.44 H new ATOM 0 HA CYS A 55 4.529 4.755 -21.967 1.00 52.31 H new ATOM 0 HB2 CYS A 55 4.025 7.627 -22.832 1.00 15.01 H new ATOM 0 HB3 CYS A 55 2.813 6.375 -22.652 1.00 15.01 H new ATOM 880 N CYS A 56 3.971 4.738 -24.537 1.00 32.14 N ATOM 881 CA CYS A 56 3.989 4.397 -25.955 1.00 3.14 C ATOM 882 C CYS A 56 3.890 5.652 -26.817 1.00 52.12 C ATOM 883 O CYS A 56 3.908 6.771 -26.307 1.00 1.22 O ATOM 884 CB CYS A 56 2.838 3.445 -26.285 1.00 72.45 C ATOM 885 SG CYS A 56 3.373 1.775 -26.780 1.00 3.31 S ATOM 0 H CYS A 56 3.128 4.444 -24.043 1.00 32.14 H new ATOM 0 HA CYS A 56 4.935 3.902 -26.173 1.00 3.14 H new ATOM 0 HB2 CYS A 56 2.187 3.363 -25.414 1.00 72.45 H new ATOM 0 HB3 CYS A 56 2.242 3.877 -27.089 1.00 72.45 H new ATOM 890 N ALA A 57 3.784 5.456 -28.127 1.00 24.11 N ATOM 891 CA ALA A 57 3.680 6.570 -29.060 1.00 42.23 C ATOM 892 C ALA A 57 2.295 7.207 -29.003 1.00 72.42 C ATOM 893 O ALA A 57 1.281 6.510 -29.010 1.00 32.44 O ATOM 894 CB ALA A 57 3.992 6.105 -30.475 1.00 3.21 C ATOM 0 H ALA A 57 3.768 4.535 -28.566 1.00 24.11 H new ATOM 0 HA ALA A 57 4.410 7.325 -28.769 1.00 42.23 H new ATOM 0 HB1 ALA A 57 3.910 6.948 -31.161 1.00 3.21 H new ATOM 0 HB2 ALA A 57 5.005 5.704 -30.511 1.00 3.21 H new ATOM 0 HB3 ALA A 57 3.284 5.329 -30.767 1.00 3.21 H new ATOM 900 N GLY A 58 2.260 8.534 -28.948 1.00 45.51 N ATOM 901 CA GLY A 58 0.995 9.242 -28.891 1.00 33.35 C ATOM 902 C GLY A 58 0.512 9.451 -27.469 1.00 32.21 C ATOM 903 O GLY A 58 -0.377 10.266 -27.221 1.00 4.20 O ATOM 0 H GLY A 58 3.086 9.132 -28.942 1.00 45.51 H new ATOM 0 HA2 GLY A 58 1.101 10.210 -29.381 1.00 33.35 H new ATOM 0 HA3 GLY A 58 0.244 8.683 -29.448 1.00 33.35 H new ATOM 907 N LEU A 59 1.097 8.712 -26.532 1.00 62.12 N ATOM 908 CA LEU A 59 0.720 8.819 -25.128 1.00 12.44 C ATOM 909 C LEU A 59 1.400 10.016 -24.471 1.00 51.41 C ATOM 910 O LEU A 59 2.298 10.626 -25.051 1.00 13.31 O ATOM 911 CB LEU A 59 1.089 7.536 -24.381 1.00 0.22 C ATOM 912 CG LEU A 59 -0.051 6.839 -23.638 1.00 50.25 C ATOM 913 CD1 LEU A 59 -1.244 6.637 -24.562 1.00 1.55 C ATOM 914 CD2 LEU A 59 0.417 5.507 -23.071 1.00 50.20 C ATOM 0 H LEU A 59 1.834 8.033 -26.720 1.00 62.12 H new ATOM 0 HA LEU A 59 -0.359 8.964 -25.078 1.00 12.44 H new ATOM 0 HB2 LEU A 59 1.513 6.832 -25.097 1.00 0.22 H new ATOM 0 HB3 LEU A 59 1.874 7.771 -23.662 1.00 0.22 H new ATOM 0 HG LEU A 59 -0.361 7.475 -22.809 1.00 50.25 H new ATOM 0 HD11 LEU A 59 -2.046 6.140 -24.017 1.00 1.55 H new ATOM 0 HD12 LEU A 59 -1.595 7.605 -24.920 1.00 1.55 H new ATOM 0 HD13 LEU A 59 -0.946 6.022 -25.411 1.00 1.55 H new ATOM 0 HD21 LEU A 59 -0.408 5.025 -22.546 1.00 50.20 H new ATOM 0 HD22 LEU A 59 0.754 4.864 -23.884 1.00 50.20 H new ATOM 0 HD23 LEU A 59 1.240 5.676 -22.377 1.00 50.20 H new ATOM 926 N GLU A 60 0.967 10.345 -23.258 1.00 13.01 N ATOM 927 CA GLU A 60 1.534 11.469 -22.523 1.00 5.33 C ATOM 928 C GLU A 60 1.211 11.367 -21.036 1.00 35.33 C ATOM 929 O GLU A 60 0.203 10.775 -20.647 1.00 50.25 O ATOM 930 CB GLU A 60 1.006 12.792 -23.081 1.00 50.33 C ATOM 931 CG GLU A 60 -0.462 13.038 -22.776 1.00 41.10 C ATOM 932 CD GLU A 60 -1.174 13.777 -23.893 1.00 3.12 C ATOM 933 OE1 GLU A 60 -0.481 14.354 -24.757 1.00 52.34 O ATOM 934 OE2 GLU A 60 -2.423 13.778 -23.902 1.00 2.21 O1- ATOM 0 H GLU A 60 0.225 9.849 -22.764 1.00 13.01 H new ATOM 0 HA GLU A 60 2.617 11.438 -22.644 1.00 5.33 H new ATOM 0 HB2 GLU A 60 1.596 13.611 -22.670 1.00 50.33 H new ATOM 0 HB3 GLU A 60 1.151 12.805 -24.161 1.00 50.33 H new ATOM 0 HG2 GLU A 60 -0.958 12.083 -22.603 1.00 41.10 H new ATOM 0 HG3 GLU A 60 -0.546 13.613 -21.854 1.00 41.10 H new ATOM 941 N CYS A 61 2.073 11.946 -20.207 1.00 32.21 N ATOM 942 CA CYS A 61 1.881 11.920 -18.762 1.00 32.23 C ATOM 943 C CYS A 61 0.630 12.699 -18.365 1.00 41.14 C ATOM 944 O CYS A 61 0.683 13.911 -18.154 1.00 25.31 O ATOM 945 CB CYS A 61 3.105 12.502 -18.053 1.00 74.11 C ATOM 946 SG CYS A 61 3.330 11.904 -16.347 1.00 3.45 S ATOM 0 H CYS A 61 2.912 12.439 -20.512 1.00 32.21 H new ATOM 0 HA CYS A 61 1.753 10.882 -18.456 1.00 32.23 H new ATOM 0 HB2 CYS A 61 3.996 12.260 -18.632 1.00 74.11 H new ATOM 0 HB3 CYS A 61 3.020 13.589 -18.038 1.00 74.11 H new ATOM 951 N TRP A 62 -0.492 11.997 -18.266 1.00 31.21 N ATOM 952 CA TRP A 62 -1.756 12.623 -17.894 1.00 62.54 C ATOM 953 C TRP A 62 -1.803 12.905 -16.397 1.00 11.34 C ATOM 954 O TRP A 62 -1.498 12.036 -15.580 1.00 63.25 O ATOM 955 CB TRP A 62 -2.929 11.728 -18.295 1.00 22.53 C ATOM 956 CG TRP A 62 -4.219 12.473 -18.453 1.00 0.54 C ATOM 957 CD1 TRP A 62 -4.391 13.828 -18.422 1.00 53.01 C ATOM 958 CD2 TRP A 62 -5.517 11.907 -18.663 1.00 52.14 C ATOM 959 NE1 TRP A 62 -5.718 14.139 -18.601 1.00 22.43 N ATOM 960 CE2 TRP A 62 -6.429 12.977 -18.752 1.00 12.12 C ATOM 961 CE3 TRP A 62 -5.997 10.601 -18.787 1.00 70.44 C ATOM 962 CZ2 TRP A 62 -7.792 12.778 -18.958 1.00 63.23 C ATOM 963 CZ3 TRP A 62 -7.350 10.405 -18.992 1.00 22.24 C ATOM 964 CH2 TRP A 62 -8.234 11.489 -19.076 1.00 43.24 C ATOM 0 H TRP A 62 -0.553 10.993 -18.438 1.00 31.21 H new ATOM 0 HA TRP A 62 -1.834 13.571 -18.426 1.00 62.54 H new ATOM 0 HB2 TRP A 62 -2.690 11.227 -19.233 1.00 22.53 H new ATOM 0 HB3 TRP A 62 -3.057 10.950 -17.542 1.00 22.53 H new ATOM 0 HD1 TRP A 62 -3.600 14.549 -18.278 1.00 53.01 H new ATOM 0 HE1 TRP A 62 -6.110 15.081 -18.619 1.00 22.43 H new ATOM 0 HE3 TRP A 62 -5.323 9.759 -18.724 1.00 70.44 H new ATOM 0 HZ2 TRP A 62 -8.476 13.612 -19.022 1.00 63.23 H new ATOM 0 HZ3 TRP A 62 -7.732 9.400 -19.089 1.00 22.24 H new ATOM 0 HH2 TRP A 62 -9.286 11.303 -19.237 1.00 43.24 H new ATOM 975 N LYS A 63 -2.189 14.126 -16.041 1.00 23.40 N ATOM 976 CA LYS A 63 -2.278 14.523 -14.641 1.00 52.14 C ATOM 977 C LYS A 63 -3.720 14.450 -14.146 1.00 24.33 C ATOM 978 O LYS A 63 -4.513 15.361 -14.377 1.00 41.02 O ATOM 979 CB LYS A 63 -1.737 15.943 -14.457 1.00 44.12 C ATOM 980 CG LYS A 63 -1.080 16.173 -13.107 1.00 53.51 C ATOM 981 CD LYS A 63 -2.077 16.693 -12.084 1.00 4.40 C ATOM 982 CE LYS A 63 -2.369 18.172 -12.292 1.00 40.12 C ATOM 983 NZ LYS A 63 -1.165 19.015 -12.047 1.00 71.35 N1+ ATOM 0 H LYS A 63 -2.445 14.858 -16.704 1.00 23.40 H new ATOM 0 HA LYS A 63 -1.674 13.831 -14.054 1.00 52.14 H new ATOM 0 HB2 LYS A 63 -1.013 16.152 -15.244 1.00 44.12 H new ATOM 0 HB3 LYS A 63 -2.555 16.653 -14.579 1.00 44.12 H new ATOM 0 HG2 LYS A 63 -0.644 15.240 -12.750 1.00 53.51 H new ATOM 0 HG3 LYS A 63 -0.263 16.886 -13.216 1.00 53.51 H new ATOM 0 HD2 LYS A 63 -3.004 16.124 -12.156 1.00 4.40 H new ATOM 0 HD3 LYS A 63 -1.684 16.536 -11.079 1.00 4.40 H new ATOM 0 HE2 LYS A 63 -2.724 18.332 -13.310 1.00 40.12 H new ATOM 0 HE3 LYS A 63 -3.171 18.481 -11.622 1.00 40.12 H new ATOM 0 HZ1 LYS A 63 -1.458 19.999 -11.880 1.00 71.35 H new ATOM 0 HZ2 LYS A 63 -0.656 18.659 -11.213 1.00 71.35 H new ATOM 0 HZ3 LYS A 63 -0.539 18.976 -12.877 1.00 71.35 H new ATOM 997 N ARG A 64 -4.050 13.359 -13.462 1.00 23.41 N ATOM 998 CA ARG A 64 -5.395 13.167 -12.934 1.00 20.52 C ATOM 999 C ARG A 64 -5.370 13.055 -11.412 1.00 15.01 C ATOM 1000 O ARG A 64 -4.655 12.224 -10.852 1.00 71.20 O ATOM 1001 CB ARG A 64 -6.029 11.912 -13.538 1.00 61.21 C ATOM 1002 CG ARG A 64 -7.042 12.207 -14.632 1.00 3.44 C ATOM 1003 CD ARG A 64 -7.214 11.022 -15.568 1.00 21.45 C ATOM 1004 NE ARG A 64 -8.499 10.354 -15.376 1.00 4.33 N ATOM 1005 CZ ARG A 64 -9.659 10.868 -15.769 1.00 63.22 C ATOM 1006 NH1 ARG A 64 -9.695 12.047 -16.373 1.00 72.12 N1+ ATOM 1007 NH2 ARG A 64 -10.786 10.200 -15.559 1.00 55.42 N ATOM 0 H ARG A 64 -3.405 12.595 -13.261 1.00 23.41 H new ATOM 0 HA ARG A 64 -5.994 14.036 -13.208 1.00 20.52 H new ATOM 0 HB2 ARG A 64 -5.242 11.278 -13.945 1.00 61.21 H new ATOM 0 HB3 ARG A 64 -6.518 11.345 -12.746 1.00 61.21 H new ATOM 0 HG2 ARG A 64 -8.002 12.458 -14.182 1.00 3.44 H new ATOM 0 HG3 ARG A 64 -6.720 13.078 -15.202 1.00 3.44 H new ATOM 0 HD2 ARG A 64 -7.133 11.361 -16.601 1.00 21.45 H new ATOM 0 HD3 ARG A 64 -6.406 10.309 -15.402 1.00 21.45 H new ATOM 0 HE ARG A 64 -8.506 9.444 -14.915 1.00 4.33 H new ATOM 0 HH11 ARG A 64 -8.830 12.562 -16.537 1.00 72.12 H new ATOM 0 HH12 ARG A 64 -10.587 12.439 -16.674 1.00 72.12 H new ATOM 0 HH21 ARG A 64 -10.762 9.292 -15.096 1.00 55.42 H new ATOM 0 HH22 ARG A 64 -11.677 10.595 -15.861 1.00 55.42 H new ATOM 1021 N SER A 65 -6.157 13.897 -10.750 1.00 20.12 N ATOM 1022 CA SER A 65 -6.222 13.896 -9.293 1.00 63.33 C ATOM 1023 C SER A 65 -7.671 13.900 -8.814 1.00 1.01 C ATOM 1024 O SER A 65 -8.519 14.595 -9.373 1.00 23.41 O ATOM 1025 CB SER A 65 -5.483 15.110 -8.727 1.00 25.02 C ATOM 1026 OG SER A 65 -4.158 15.178 -9.226 1.00 51.35 O ATOM 0 H SER A 65 -6.758 14.588 -11.199 1.00 20.12 H new ATOM 0 HA SER A 65 -5.741 12.987 -8.933 1.00 63.33 H new ATOM 0 HB2 SER A 65 -6.021 16.021 -8.988 1.00 25.02 H new ATOM 0 HB3 SER A 65 -5.463 15.053 -7.639 1.00 25.02 H new ATOM 0 HG SER A 65 -3.707 15.963 -8.851 1.00 51.35 H new ATOM 1032 N GLY A 66 -7.946 13.119 -7.774 1.00 0.14 N ATOM 1033 CA GLY A 66 -9.292 13.047 -7.237 1.00 32.50 C ATOM 1034 C GLY A 66 -9.934 11.692 -7.461 1.00 23.21 C ATOM 1035 O GLY A 66 -10.810 11.280 -6.702 1.00 21.34 O ATOM 0 H GLY A 66 -7.261 12.535 -7.294 1.00 0.14 H new ATOM 0 HA2 GLY A 66 -9.265 13.261 -6.169 1.00 32.50 H new ATOM 0 HA3 GLY A 66 -9.907 13.818 -7.701 1.00 32.50 H new ATOM 1039 N ASN A 67 -9.498 10.999 -8.508 1.00 74.50 N ATOM 1040 CA ASN A 67 -10.038 9.683 -8.831 1.00 52.31 C ATOM 1041 C ASN A 67 -8.980 8.600 -8.643 1.00 13.21 C ATOM 1042 O ASN A 67 -9.221 7.591 -7.978 1.00 42.14 O ATOM 1043 CB ASN A 67 -10.556 9.661 -10.271 1.00 3.14 C ATOM 1044 CG ASN A 67 -12.007 10.088 -10.370 1.00 15.32 C ATOM 1045 OD1 ASN A 67 -12.918 9.285 -10.165 1.00 62.04 O ATOM 1046 ND2 ASN A 67 -12.230 11.358 -10.685 1.00 50.12 N ATOM 0 H ASN A 67 -8.773 11.326 -9.147 1.00 74.50 H new ATOM 0 HA ASN A 67 -10.865 9.480 -8.151 1.00 52.31 H new ATOM 0 HB2 ASN A 67 -9.943 10.321 -10.885 1.00 3.14 H new ATOM 0 HB3 ASN A 67 -10.447 8.656 -10.678 1.00 3.14 H new ATOM 0 HD21 ASN A 67 -13.186 11.703 -10.766 1.00 50.12 H new ATOM 0 HD22 ASN A 67 -11.445 11.989 -10.846 1.00 50.12 H new ATOM 1053 N LYS A 68 -7.809 8.816 -9.231 1.00 13.24 N ATOM 1054 CA LYS A 68 -6.713 7.861 -9.127 1.00 70.13 C ATOM 1055 C LYS A 68 -5.365 8.563 -9.258 1.00 24.21 C ATOM 1056 O LYS A 68 -5.299 9.789 -9.348 1.00 24.20 O ATOM 1057 CB LYS A 68 -6.845 6.782 -10.204 1.00 61.12 C ATOM 1058 CG LYS A 68 -8.051 5.878 -10.015 1.00 42.15 C ATOM 1059 CD LYS A 68 -7.943 5.066 -8.735 1.00 51.10 C ATOM 1060 CE LYS A 68 -9.159 4.173 -8.538 1.00 54.14 C ATOM 1061 NZ LYS A 68 -9.249 3.119 -9.586 1.00 5.22 N1+ ATOM 0 H LYS A 68 -7.594 9.645 -9.785 1.00 13.24 H new ATOM 0 HA LYS A 68 -6.765 7.393 -8.144 1.00 70.13 H new ATOM 0 HB2 LYS A 68 -6.910 7.262 -11.181 1.00 61.12 H new ATOM 0 HB3 LYS A 68 -5.942 6.172 -10.208 1.00 61.12 H new ATOM 0 HG2 LYS A 68 -8.959 6.481 -9.989 1.00 42.15 H new ATOM 0 HG3 LYS A 68 -8.140 5.205 -10.868 1.00 42.15 H new ATOM 0 HD2 LYS A 68 -7.042 4.454 -8.766 1.00 51.10 H new ATOM 0 HD3 LYS A 68 -7.842 5.739 -7.883 1.00 51.10 H new ATOM 0 HE2 LYS A 68 -9.110 3.704 -7.555 1.00 54.14 H new ATOM 0 HE3 LYS A 68 -10.063 4.781 -8.556 1.00 54.14 H new ATOM 0 HZ1 LYS A 68 -9.985 2.432 -9.326 1.00 5.22 H new ATOM 0 HZ2 LYS A 68 -9.490 3.556 -10.498 1.00 5.22 H new ATOM 0 HZ3 LYS A 68 -8.334 2.631 -9.667 1.00 5.22 H new ATOM 1075 N SER A 69 -4.292 7.778 -9.270 1.00 71.50 N ATOM 1076 CA SER A 69 -2.945 8.324 -9.388 1.00 14.31 C ATOM 1077 C SER A 69 -2.695 8.851 -10.798 1.00 24.23 C ATOM 1078 O SER A 69 -3.557 8.755 -11.671 1.00 73.23 O ATOM 1079 CB SER A 69 -1.907 7.258 -9.038 1.00 24.24 C ATOM 1080 OG SER A 69 -1.673 7.215 -7.640 1.00 64.42 O ATOM 0 H SER A 69 -4.330 6.761 -9.199 1.00 71.50 H new ATOM 0 HA SER A 69 -2.853 9.153 -8.687 1.00 14.31 H new ATOM 0 HB2 SER A 69 -2.252 6.283 -9.383 1.00 24.24 H new ATOM 0 HB3 SER A 69 -0.974 7.469 -9.560 1.00 24.24 H new ATOM 0 HG SER A 69 -1.007 6.524 -7.441 1.00 64.42 H new ATOM 1086 N SER A 70 -1.507 9.407 -11.013 1.00 24.02 N ATOM 1087 CA SER A 70 -1.142 9.952 -12.315 1.00 70.11 C ATOM 1088 C SER A 70 -1.001 8.839 -13.350 1.00 12.53 C ATOM 1089 O SER A 70 -0.180 7.935 -13.197 1.00 34.55 O ATOM 1090 CB SER A 70 0.166 10.740 -12.214 1.00 35.12 C ATOM 1091 OG SER A 70 1.287 9.879 -12.307 1.00 4.53 O ATOM 0 H SER A 70 -0.781 9.492 -10.302 1.00 24.02 H new ATOM 0 HA SER A 70 -1.938 10.624 -12.636 1.00 70.11 H new ATOM 0 HB2 SER A 70 0.208 11.485 -13.009 1.00 35.12 H new ATOM 0 HB3 SER A 70 0.196 11.281 -11.268 1.00 35.12 H new ATOM 0 HG SER A 70 0.988 8.947 -12.263 1.00 4.53 H new ATOM 1097 N VAL A 71 -1.807 8.915 -14.405 1.00 24.14 N ATOM 1098 CA VAL A 71 -1.771 7.916 -15.465 1.00 51.23 C ATOM 1099 C VAL A 71 -1.411 8.550 -16.805 1.00 35.12 C ATOM 1100 O VAL A 71 -1.224 9.763 -16.900 1.00 54.32 O ATOM 1101 CB VAL A 71 -3.123 7.191 -15.599 1.00 54.41 C ATOM 1102 CG1 VAL A 71 -3.361 6.279 -14.406 1.00 13.52 C ATOM 1103 CG2 VAL A 71 -4.255 8.198 -15.746 1.00 25.23 C ATOM 0 H VAL A 71 -2.492 9.657 -14.547 1.00 24.14 H new ATOM 0 HA VAL A 71 -1.004 7.191 -15.191 1.00 51.23 H new ATOM 0 HB VAL A 71 -3.097 6.574 -16.497 1.00 54.41 H new ATOM 0 HG11 VAL A 71 -4.321 5.776 -14.519 1.00 13.52 H new ATOM 0 HG12 VAL A 71 -2.566 5.536 -14.352 1.00 13.52 H new ATOM 0 HG13 VAL A 71 -3.367 6.871 -13.491 1.00 13.52 H new ATOM 0 HG21 VAL A 71 -5.203 7.668 -15.840 1.00 25.23 H new ATOM 0 HG22 VAL A 71 -4.285 8.843 -14.868 1.00 25.23 H new ATOM 0 HG23 VAL A 71 -4.089 8.805 -16.636 1.00 25.23 H new ATOM 1113 N CYS A 72 -1.318 7.720 -17.839 1.00 12.23 N ATOM 1114 CA CYS A 72 -0.981 8.198 -19.175 1.00 12.45 C ATOM 1115 C CYS A 72 -2.217 8.228 -20.069 1.00 40.11 C ATOM 1116 O CYS A 72 -3.179 7.496 -19.841 1.00 33.42 O ATOM 1117 CB CYS A 72 0.094 7.308 -19.801 1.00 45.13 C ATOM 1118 SG CYS A 72 1.701 8.135 -20.034 1.00 32.40 S ATOM 0 H CYS A 72 -1.471 6.713 -17.777 1.00 12.23 H new ATOM 0 HA CYS A 72 -0.595 9.213 -19.085 1.00 12.45 H new ATOM 0 HB2 CYS A 72 0.237 6.431 -19.170 1.00 45.13 H new ATOM 0 HB3 CYS A 72 -0.262 6.951 -20.767 1.00 45.13 H new ATOM 1123 N ALA A 73 -2.182 9.080 -21.089 1.00 13.24 N ATOM 1124 CA ALA A 73 -3.297 9.205 -22.019 1.00 74.50 C ATOM 1125 C ALA A 73 -2.806 9.530 -23.425 1.00 24.12 C ATOM 1126 O ALA A 73 -1.737 10.111 -23.617 1.00 21.35 O ATOM 1127 CB ALA A 73 -4.269 10.271 -21.538 1.00 34.14 C ATOM 0 H ALA A 73 -1.393 9.694 -21.292 1.00 13.24 H new ATOM 0 HA ALA A 73 -3.815 8.247 -22.056 1.00 74.50 H new ATOM 0 HB1 ALA A 73 -5.097 10.353 -22.243 1.00 34.14 H new ATOM 0 HB2 ALA A 73 -4.654 9.996 -20.556 1.00 34.14 H new ATOM 0 HB3 ALA A 73 -3.754 11.229 -21.470 1.00 34.14 H new ATOM 1133 N PRO A 74 -3.602 9.148 -24.435 1.00 1.12 N ATOM 1134 CA PRO A 74 -3.268 9.389 -25.841 1.00 3.31 C ATOM 1135 C PRO A 74 -3.344 10.867 -26.210 1.00 22.40 C ATOM 1136 O PRO A 74 -3.751 11.698 -25.398 1.00 42.32 O ATOM 1137 CB PRO A 74 -4.332 8.593 -26.600 1.00 34.51 C ATOM 1138 CG PRO A 74 -5.485 8.510 -25.660 1.00 43.20 C ATOM 1139 CD PRO A 74 -4.890 8.453 -24.280 1.00 71.33 C ATOM 0 HA PRO A 74 -2.246 9.090 -26.074 1.00 3.31 H new ATOM 0 HB2 PRO A 74 -4.613 9.092 -27.528 1.00 34.51 H new ATOM 0 HB3 PRO A 74 -3.968 7.601 -26.869 1.00 34.51 H new ATOM 0 HG2 PRO A 74 -6.139 9.375 -25.768 1.00 43.20 H new ATOM 0 HG3 PRO A 74 -6.090 7.626 -25.861 1.00 43.20 H new ATOM 0 HD2 PRO A 74 -5.528 8.947 -23.547 1.00 71.33 H new ATOM 0 HD3 PRO A 74 -4.754 7.425 -23.943 1.00 71.33 H new ATOM 1147 N ILE A 75 -2.951 11.186 -27.439 1.00 63.22 N ATOM 1148 CA ILE A 75 -2.976 12.564 -27.915 1.00 21.04 C ATOM 1149 C ILE A 75 -4.371 13.166 -27.779 1.00 1.24 C ATOM 1150 O ILE A 75 -5.374 12.454 -27.824 1.00 71.12 O ATOM 1151 CB ILE A 75 -2.529 12.659 -29.385 1.00 11.12 C ATOM 1152 CG1 ILE A 75 -3.268 11.624 -30.235 1.00 51.41 C ATOM 1153 CG2 ILE A 75 -1.024 12.465 -29.494 1.00 51.24 C ATOM 1154 CD1 ILE A 75 -3.272 11.947 -31.712 1.00 54.32 C ATOM 0 H ILE A 75 -2.612 10.509 -28.123 1.00 63.22 H new ATOM 0 HA ILE A 75 -2.278 13.126 -27.295 1.00 21.04 H new ATOM 0 HB ILE A 75 -2.776 13.652 -29.761 1.00 11.12 H new ATOM 0 HG12 ILE A 75 -2.807 10.648 -30.086 1.00 51.41 H new ATOM 0 HG13 ILE A 75 -4.298 11.547 -29.885 1.00 51.41 H new ATOM 0 HG21 ILE A 75 -0.723 12.535 -30.539 1.00 51.24 H new ATOM 0 HG22 ILE A 75 -0.515 13.237 -28.917 1.00 51.24 H new ATOM 0 HG23 ILE A 75 -0.754 11.484 -29.104 1.00 51.24 H new ATOM 0 HD11 ILE A 75 -3.813 11.171 -32.253 1.00 54.32 H new ATOM 0 HD12 ILE A 75 -3.760 12.908 -31.873 1.00 54.32 H new ATOM 0 HD13 ILE A 75 -2.246 11.995 -32.077 1.00 54.32 H new ATOM 1166 N THR A 76 -4.426 14.484 -27.614 1.00 52.02 N ATOM 1167 CA THR A 76 -5.697 15.184 -27.474 1.00 31.24 C ATOM 1168 C THR A 76 -5.709 16.472 -28.288 1.00 33.21 C ATOM 1169 O THR A 76 -4.866 17.349 -28.094 1.00 71.35 O ATOM 1170 CB THR A 76 -5.993 15.519 -25.999 1.00 2.31 C ATOM 1171 OG1 THR A 76 -5.143 16.584 -25.559 1.00 24.25 O ATOM 1172 CG2 THR A 76 -5.785 14.299 -25.114 1.00 61.00 C ATOM 0 H THR A 76 -3.605 15.088 -27.574 1.00 52.02 H new ATOM 0 HA THR A 76 -6.470 14.514 -27.850 1.00 31.24 H new ATOM 0 HB THR A 76 -7.035 15.830 -25.922 1.00 2.31 H new ATOM 0 HG1 THR A 76 -4.679 16.972 -26.330 1.00 24.25 H new ATOM 0 HG21 THR A 76 -6.000 14.560 -24.078 1.00 61.00 H new ATOM 0 HG22 THR A 76 -6.454 13.500 -25.433 1.00 61.00 H new ATOM 0 HG23 THR A 76 -4.752 13.962 -25.196 1.00 61.00 H new