USER MOD reduce.3.24.130724 H: found=0, std=0, add=498, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 483 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: B 9 CYS SG : rot 85:sc= -0.169 USER MOD Set 1.2: B 12 CYS SG : rot -50:sc= 0.703 USER MOD Set 1.3: B 14 GLN : amide:sc= -0.0965 X(o=-0.81,f=-1.2) USER MOD Set 1.4: B 28 CYS SG : rot -123:sc= -0.698 USER MOD Set 1.5: B 29 CYS SG : rot 170:sc= -0.544 USER MOD Set 2.1: A 8 LYS NZ :NH3+ 158:sc= 0.662 (180deg=0) USER MOD Set 2.2: A 36 GLN : amide:sc= -1.85 K(o=-1.2,f=-17!) USER MOD Set 3.1: A 7 TYR OH : rot 0:sc= -0.682 USER MOD Set 3.2: A 35 LYS NZ :NH3+ 157:sc= 0.366 (180deg=0) USER MOD Set 4.1: A 9 CYS SG : rot 173:sc= 0.00878 USER MOD Set 4.2: A 12 CYS SG : rot -50:sc= -0.16 USER MOD Set 4.3: A 14 GLN : amide:sc= 0 K(o=-1.9,f=-4.3!) USER MOD Set 4.4: A 28 CYS SG : rot -170:sc= -1.74 USER MOD Set 4.5: A 29 CYS SG : rot 150:sc= -0.031 USER MOD Single : A 17 LYS NZ :NH3+ -109:sc= -0.0238 (180deg=-1.63) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 MET CE :methyl -133:sc= -1.75 (180deg=-8.98!) USER MOD Single : B 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 2 ASN : amide:sc= -0.214 X(o=-0.21,f=-0.23) USER MOD Single : B 7 TYR OH : rot 30:sc= -1.15 USER MOD Single : B 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 17 LYS NZ :NH3+ -179:sc= 0.512 (180deg=0.42) USER MOD Single : B 25 THR OG1 : rot 180:sc= 0 USER MOD Single : B 33 MET CE :methyl -143:sc= -3.34 (180deg=-11.2!) USER MOD Single : B 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 36 GLN : amide:sc= -1.8 K(o=-1.8,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 25 N GLU A 3 0.644 -4.130 -4.251 1.00 53.42 N ATOM 26 CA GLU A 3 1.507 -4.761 -5.235 1.00 40.15 C ATOM 27 C GLU A 3 1.326 -4.101 -6.603 1.00 53.23 C ATOM 28 O GLU A 3 0.255 -3.575 -6.906 1.00 35.44 O ATOM 29 CB GLU A 3 1.241 -6.266 -5.312 1.00 65.24 C ATOM 30 CG GLU A 3 1.706 -6.972 -4.037 1.00 13.15 C ATOM 31 CD GLU A 3 1.275 -8.440 -4.034 1.00 72.10 C ATOM 32 OE1 GLU A 3 1.639 -9.194 -4.948 1.00 11.32 O ATOM 33 OE2 GLU A 3 0.535 -8.789 -3.037 1.00 22.34 O ATOM 0 HA GLU A 3 2.542 -4.623 -4.923 1.00 40.15 H new ATOM 0 HB2 GLU A 3 0.176 -6.443 -5.462 1.00 65.24 H new ATOM 0 HB3 GLU A 3 1.759 -6.687 -6.174 1.00 65.24 H new ATOM 0 HG2 GLU A 3 2.791 -6.908 -3.957 1.00 13.15 H new ATOM 0 HG3 GLU A 3 1.291 -6.466 -3.165 1.00 13.15 H new ATOM 40 N GLY A 4 2.387 -4.149 -7.394 1.00 3.41 N ATOM 41 CA GLY A 4 2.358 -3.561 -8.722 1.00 70.43 C ATOM 42 C GLY A 4 2.708 -2.073 -8.672 1.00 12.01 C ATOM 43 O GLY A 4 2.275 -1.301 -9.526 1.00 24.24 O ATOM 0 H GLY A 4 3.273 -4.586 -7.141 1.00 3.41 H new ATOM 0 HA2 GLY A 4 3.063 -4.082 -9.370 1.00 70.43 H new ATOM 0 HA3 GLY A 4 1.368 -3.691 -9.159 1.00 70.43 H new ATOM 47 N ASP A 5 3.488 -1.715 -7.662 1.00 73.11 N ATOM 48 CA ASP A 5 3.900 -0.332 -7.489 1.00 63.32 C ATOM 49 C ASP A 5 5.417 -0.232 -7.663 1.00 52.01 C ATOM 50 O ASP A 5 6.090 -1.240 -7.869 1.00 71.51 O ATOM 51 CB ASP A 5 3.550 0.176 -6.089 1.00 70.14 C ATOM 52 CG ASP A 5 2.188 0.863 -5.972 1.00 64.22 C ATOM 53 OD1 ASP A 5 1.171 0.090 -6.151 1.00 21.13 O ATOM 54 OD2 ASP A 5 2.103 2.074 -5.723 1.00 22.21 O ATOM 0 H ASP A 5 3.845 -2.358 -6.956 1.00 73.11 H new ATOM 0 HA ASP A 5 3.378 0.271 -8.232 1.00 63.32 H new ATOM 0 HB2 ASP A 5 3.576 -0.665 -5.397 1.00 70.14 H new ATOM 0 HB3 ASP A 5 4.322 0.876 -5.769 1.00 70.14 H new ATOM 59 N VAL A 6 5.910 0.995 -7.576 1.00 22.24 N ATOM 60 CA VAL A 6 7.335 1.240 -7.721 1.00 23.02 C ATOM 61 C VAL A 6 7.778 2.273 -6.683 1.00 43.20 C ATOM 62 O VAL A 6 7.019 3.176 -6.338 1.00 42.52 O ATOM 63 CB VAL A 6 7.650 1.662 -9.157 1.00 52.11 C ATOM 64 CG1 VAL A 6 8.919 2.514 -9.213 1.00 42.03 C ATOM 65 CG2 VAL A 6 7.767 0.443 -10.074 1.00 31.01 C ATOM 0 H VAL A 6 5.348 1.830 -7.407 1.00 22.24 H new ATOM 0 HA VAL A 6 7.901 0.327 -7.534 1.00 23.02 H new ATOM 0 HB VAL A 6 6.821 2.272 -9.515 1.00 52.11 H new ATOM 0 HG11 VAL A 6 9.120 2.800 -10.245 1.00 42.03 H new ATOM 0 HG12 VAL A 6 8.782 3.410 -8.608 1.00 42.03 H new ATOM 0 HG13 VAL A 6 9.760 1.939 -8.826 1.00 42.03 H new ATOM 0 HG21 VAL A 6 7.991 0.771 -11.089 1.00 31.01 H new ATOM 0 HG22 VAL A 6 8.567 -0.205 -9.717 1.00 31.01 H new ATOM 0 HG23 VAL A 6 6.826 -0.107 -10.070 1.00 31.01 H new ATOM 75 N TYR A 7 9.007 2.105 -6.215 1.00 31.35 N ATOM 76 CA TYR A 7 9.561 3.012 -5.224 1.00 15.15 C ATOM 77 C TYR A 7 10.921 3.549 -5.671 1.00 62.40 C ATOM 78 O TYR A 7 11.851 2.777 -5.905 1.00 73.13 O ATOM 79 CB TYR A 7 9.746 2.183 -3.951 1.00 40.14 C ATOM 80 CG TYR A 7 8.521 2.166 -3.035 1.00 73.14 C ATOM 81 CD1 TYR A 7 8.281 3.225 -2.184 1.00 33.43 C ATOM 82 CD2 TYR A 7 7.655 1.091 -3.061 1.00 43.11 C ATOM 83 CE1 TYR A 7 7.128 3.208 -1.321 1.00 54.54 C ATOM 84 CE2 TYR A 7 6.502 1.075 -2.199 1.00 21.02 C ATOM 85 CZ TYR A 7 6.295 2.134 -1.372 1.00 31.11 C ATOM 86 OH TYR A 7 5.205 2.119 -0.558 1.00 64.10 O ATOM 0 H TYR A 7 9.634 1.354 -6.504 1.00 31.35 H new ATOM 0 HA TYR A 7 8.901 3.867 -5.075 1.00 15.15 H new ATOM 0 HB2 TYR A 7 9.992 1.158 -4.230 1.00 40.14 H new ATOM 0 HB3 TYR A 7 10.597 2.576 -3.395 1.00 40.14 H new ATOM 0 HD1 TYR A 7 8.958 4.067 -2.165 1.00 33.43 H new ATOM 0 HD2 TYR A 7 7.842 0.262 -3.728 1.00 43.11 H new ATOM 0 HE1 TYR A 7 6.929 4.029 -0.649 1.00 54.54 H new ATOM 0 HE2 TYR A 7 5.817 0.240 -2.209 1.00 21.02 H new ATOM 0 HH TYR A 7 5.185 2.940 -0.023 1.00 64.10 H new ATOM 96 N LYS A 8 10.996 4.868 -5.778 1.00 34.31 N ATOM 97 CA LYS A 8 12.227 5.516 -6.194 1.00 14.10 C ATOM 98 C LYS A 8 12.750 6.388 -5.050 1.00 24.10 C ATOM 99 O LYS A 8 11.995 7.155 -4.454 1.00 33.20 O ATOM 100 CB LYS A 8 12.015 6.280 -7.502 1.00 13.21 C ATOM 101 CG LYS A 8 13.285 7.028 -7.913 1.00 1.30 C ATOM 102 CD LYS A 8 13.241 8.483 -7.444 1.00 0.24 C ATOM 103 CE LYS A 8 12.856 9.418 -8.592 1.00 45.40 C ATOM 104 NZ LYS A 8 11.385 9.476 -8.743 1.00 2.20 N ATOM 0 H LYS A 8 10.223 5.505 -5.584 1.00 34.31 H new ATOM 0 HA LYS A 8 12.996 4.773 -6.407 1.00 14.10 H new ATOM 0 HB2 LYS A 8 11.727 5.585 -8.291 1.00 13.21 H new ATOM 0 HB3 LYS A 8 11.194 6.987 -7.385 1.00 13.21 H new ATOM 0 HG2 LYS A 8 14.157 6.532 -7.488 1.00 1.30 H new ATOM 0 HG3 LYS A 8 13.396 6.995 -8.997 1.00 1.30 H new ATOM 0 HD2 LYS A 8 12.523 8.585 -6.631 1.00 0.24 H new ATOM 0 HD3 LYS A 8 14.215 8.770 -7.047 1.00 0.24 H new ATOM 0 HE2 LYS A 8 13.247 10.417 -8.402 1.00 45.40 H new ATOM 0 HE3 LYS A 8 13.309 9.070 -9.520 1.00 45.40 H new ATOM 0 HZ1 LYS A 8 11.121 10.352 -9.238 1.00 2.20 H new ATOM 0 HZ2 LYS A 8 11.060 8.656 -9.294 1.00 2.20 H new ATOM 0 HZ3 LYS A 8 10.939 9.461 -7.804 1.00 2.20 H new ATOM 117 N CYS A 9 14.039 6.241 -4.778 1.00 54.21 N ATOM 118 CA CYS A 9 14.671 7.006 -3.717 1.00 50.15 C ATOM 119 C CYS A 9 14.948 8.417 -4.240 1.00 30.10 C ATOM 120 O CYS A 9 15.540 8.583 -5.305 1.00 53.34 O ATOM 121 CB CYS A 9 15.945 6.325 -3.211 1.00 50.53 C ATOM 122 SG CYS A 9 16.709 7.116 -1.746 1.00 52.51 S ATOM 0 H CYS A 9 14.662 5.604 -5.274 1.00 54.21 H new ATOM 0 HA CYS A 9 14.002 7.063 -2.859 1.00 50.15 H new ATOM 0 HB2 CYS A 9 15.714 5.288 -2.967 1.00 50.53 H new ATOM 0 HB3 CYS A 9 16.676 6.307 -4.019 1.00 50.53 H new ATOM 0 HG CYS A 9 17.687 6.377 -1.315 1.00 52.51 H new ATOM 127 N GLU A 10 14.506 9.398 -3.466 1.00 73.15 N ATOM 128 CA GLU A 10 14.699 10.789 -3.839 1.00 34.15 C ATOM 129 C GLU A 10 16.036 11.302 -3.301 1.00 40.14 C ATOM 130 O GLU A 10 16.131 12.443 -2.852 1.00 44.55 O ATOM 131 CB GLU A 10 13.539 11.655 -3.341 1.00 21.10 C ATOM 132 CG GLU A 10 12.381 11.647 -4.340 1.00 72.12 C ATOM 133 CD GLU A 10 12.143 13.045 -4.914 1.00 54.30 C ATOM 134 OE1 GLU A 10 11.605 13.919 -4.218 1.00 71.41 O ATOM 135 OE2 GLU A 10 12.539 13.210 -6.131 1.00 1.01 O ATOM 0 H GLU A 10 14.015 9.257 -2.583 1.00 73.15 H new ATOM 0 HA GLU A 10 14.718 10.855 -4.927 1.00 34.15 H new ATOM 0 HB2 GLU A 10 13.193 11.286 -2.375 1.00 21.10 H new ATOM 0 HB3 GLU A 10 13.884 12.677 -3.187 1.00 21.10 H new ATOM 0 HG2 GLU A 10 12.599 10.950 -5.149 1.00 72.12 H new ATOM 0 HG3 GLU A 10 11.475 11.292 -3.849 1.00 72.12 H new ATOM 142 N LEU A 11 17.035 10.434 -3.364 1.00 73.45 N ATOM 143 CA LEU A 11 18.362 10.785 -2.890 1.00 25.23 C ATOM 144 C LEU A 11 19.410 10.199 -3.838 1.00 71.40 C ATOM 145 O LEU A 11 20.173 10.936 -4.460 1.00 52.52 O ATOM 146 CB LEU A 11 18.542 10.354 -1.433 1.00 42.20 C ATOM 147 CG LEU A 11 18.422 11.464 -0.386 1.00 71.21 C ATOM 148 CD1 LEU A 11 18.460 10.887 1.031 1.00 31.03 C ATOM 149 CD2 LEU A 11 19.494 12.534 -0.597 1.00 45.02 C ATOM 0 H LEU A 11 16.952 9.488 -3.736 1.00 73.45 H new ATOM 0 HA LEU A 11 18.495 11.867 -2.897 1.00 25.23 H new ATOM 0 HB2 LEU A 11 17.801 9.587 -1.207 1.00 42.20 H new ATOM 0 HB3 LEU A 11 19.523 9.889 -1.331 1.00 42.20 H new ATOM 0 HG LEU A 11 17.454 11.949 -0.511 1.00 71.21 H new ATOM 0 HD11 LEU A 11 18.373 11.696 1.756 1.00 31.03 H new ATOM 0 HD12 LEU A 11 17.631 10.191 1.163 1.00 31.03 H new ATOM 0 HD13 LEU A 11 19.403 10.362 1.185 1.00 31.03 H new ATOM 0 HD21 LEU A 11 19.387 13.311 0.160 1.00 45.02 H new ATOM 0 HD22 LEU A 11 20.482 12.081 -0.514 1.00 45.02 H new ATOM 0 HD23 LEU A 11 19.379 12.974 -1.588 1.00 45.02 H new ATOM 161 N CYS A 12 19.413 8.875 -3.919 1.00 45.23 N ATOM 162 CA CYS A 12 20.355 8.182 -4.780 1.00 62.33 C ATOM 163 C CYS A 12 19.692 7.969 -6.143 1.00 45.24 C ATOM 164 O CYS A 12 20.284 8.269 -7.180 1.00 25.44 O ATOM 165 CB CYS A 12 20.822 6.862 -4.162 1.00 42.40 C ATOM 166 SG CYS A 12 19.480 5.689 -3.754 1.00 31.45 S ATOM 0 H CYS A 12 18.778 8.266 -3.403 1.00 45.23 H new ATOM 0 HA CYS A 12 21.253 8.788 -4.903 1.00 62.33 H new ATOM 0 HB2 CYS A 12 21.511 6.377 -4.853 1.00 42.40 H new ATOM 0 HB3 CYS A 12 21.383 7.081 -3.253 1.00 42.40 H new ATOM 0 HG CYS A 12 18.561 6.302 -3.069 1.00 31.45 H new ATOM 171 N GLY A 13 18.473 7.454 -6.099 1.00 34.22 N ATOM 172 CA GLY A 13 17.723 7.197 -7.316 1.00 53.44 C ATOM 173 C GLY A 13 17.473 5.699 -7.502 1.00 4.10 C ATOM 174 O GLY A 13 17.407 5.212 -8.630 1.00 3.51 O ATOM 0 H GLY A 13 17.985 7.207 -5.238 1.00 34.22 H new ATOM 0 HA2 GLY A 13 16.771 7.726 -7.279 1.00 53.44 H new ATOM 0 HA3 GLY A 13 18.271 7.587 -8.174 1.00 53.44 H new ATOM 178 N GLN A 14 17.342 5.010 -6.378 1.00 43.41 N ATOM 179 CA GLN A 14 17.102 3.577 -6.402 1.00 72.15 C ATOM 180 C GLN A 14 15.623 3.292 -6.673 1.00 12.11 C ATOM 181 O GLN A 14 14.763 3.630 -5.860 1.00 23.41 O ATOM 182 CB GLN A 14 17.557 2.922 -5.097 1.00 1.44 C ATOM 183 CG GLN A 14 17.220 1.430 -5.086 1.00 44.24 C ATOM 184 CD GLN A 14 18.389 0.608 -4.538 1.00 2.52 C ATOM 185 OE1 GLN A 14 18.903 -0.292 -5.179 1.00 31.40 O ATOM 186 NE2 GLN A 14 18.778 0.969 -3.318 1.00 13.04 N ATOM 0 H GLN A 14 17.398 5.418 -5.445 1.00 43.41 H new ATOM 0 HA GLN A 14 17.690 3.143 -7.211 1.00 72.15 H new ATOM 0 HB2 GLN A 14 18.632 3.057 -4.974 1.00 1.44 H new ATOM 0 HB3 GLN A 14 17.075 3.414 -4.252 1.00 1.44 H new ATOM 0 HG2 GLN A 14 16.333 1.258 -4.477 1.00 44.24 H new ATOM 0 HG3 GLN A 14 16.981 1.100 -6.097 1.00 44.24 H new ATOM 0 HE21 GLN A 14 18.303 1.733 -2.836 1.00 13.04 H new ATOM 0 HE22 GLN A 14 19.551 0.482 -2.864 1.00 13.04 H new ATOM 195 N VAL A 15 15.372 2.674 -7.817 1.00 41.13 N ATOM 196 CA VAL A 15 14.012 2.339 -8.204 1.00 70.02 C ATOM 197 C VAL A 15 13.813 0.826 -8.095 1.00 40.43 C ATOM 198 O VAL A 15 14.583 0.053 -8.662 1.00 30.41 O ATOM 199 CB VAL A 15 13.718 2.882 -9.605 1.00 23.35 C ATOM 200 CG1 VAL A 15 12.216 2.864 -9.895 1.00 73.15 C ATOM 201 CG2 VAL A 15 14.294 4.288 -9.779 1.00 70.24 C ATOM 0 H VAL A 15 16.087 2.396 -8.489 1.00 41.13 H new ATOM 0 HA VAL A 15 13.296 2.810 -7.530 1.00 70.02 H new ATOM 0 HB VAL A 15 14.206 2.229 -10.328 1.00 23.35 H new ATOM 0 HG11 VAL A 15 12.034 3.255 -10.896 1.00 73.15 H new ATOM 0 HG12 VAL A 15 11.845 1.841 -9.832 1.00 73.15 H new ATOM 0 HG13 VAL A 15 11.697 3.484 -9.164 1.00 73.15 H new ATOM 0 HG21 VAL A 15 14.071 4.651 -10.782 1.00 70.24 H new ATOM 0 HG22 VAL A 15 13.848 4.958 -9.044 1.00 70.24 H new ATOM 0 HG23 VAL A 15 15.374 4.259 -9.635 1.00 70.24 H new ATOM 211 N VAL A 16 12.774 0.450 -7.363 1.00 21.10 N ATOM 212 CA VAL A 16 12.464 -0.957 -7.172 1.00 23.31 C ATOM 213 C VAL A 16 10.977 -1.188 -7.448 1.00 24.34 C ATOM 214 O VAL A 16 10.167 -0.271 -7.315 1.00 25.52 O ATOM 215 CB VAL A 16 12.890 -1.401 -5.771 1.00 75.01 C ATOM 216 CG1 VAL A 16 14.230 -0.775 -5.381 1.00 32.34 C ATOM 217 CG2 VAL A 16 11.809 -1.071 -4.740 1.00 0.02 C ATOM 0 H VAL A 16 12.137 1.095 -6.895 1.00 21.10 H new ATOM 0 HA VAL A 16 13.024 -1.572 -7.876 1.00 23.31 H new ATOM 0 HB VAL A 16 13.019 -2.483 -5.787 1.00 75.01 H new ATOM 0 HG11 VAL A 16 14.509 -1.107 -4.381 1.00 32.34 H new ATOM 0 HG12 VAL A 16 14.996 -1.083 -6.093 1.00 32.34 H new ATOM 0 HG13 VAL A 16 14.141 0.311 -5.391 1.00 32.34 H new ATOM 0 HG21 VAL A 16 12.136 -1.397 -3.753 1.00 0.02 H new ATOM 0 HG22 VAL A 16 11.634 0.005 -4.728 1.00 0.02 H new ATOM 0 HG23 VAL A 16 10.885 -1.586 -5.004 1.00 0.02 H new ATOM 227 N LYS A 17 10.663 -2.419 -7.826 1.00 14.54 N ATOM 228 CA LYS A 17 9.288 -2.783 -8.120 1.00 53.31 C ATOM 229 C LYS A 17 8.751 -3.680 -7.003 1.00 30.01 C ATOM 230 O LYS A 17 9.323 -4.730 -6.717 1.00 2.32 O ATOM 231 CB LYS A 17 9.185 -3.407 -9.513 1.00 24.02 C ATOM 232 CG LYS A 17 8.156 -4.539 -9.532 1.00 71.21 C ATOM 233 CD LYS A 17 6.732 -3.988 -9.443 1.00 72.34 C ATOM 234 CE LYS A 17 6.190 -3.643 -10.832 1.00 21.32 C ATOM 235 NZ LYS A 17 5.131 -2.614 -10.734 1.00 1.40 N ATOM 0 H LYS A 17 11.338 -3.176 -7.935 1.00 14.54 H new ATOM 0 HA LYS A 17 8.657 -1.895 -8.146 1.00 53.31 H new ATOM 0 HB2 LYS A 17 8.904 -2.643 -10.238 1.00 24.02 H new ATOM 0 HB3 LYS A 17 10.159 -3.791 -9.816 1.00 24.02 H new ATOM 0 HG2 LYS A 17 8.268 -5.121 -10.447 1.00 71.21 H new ATOM 0 HG3 LYS A 17 8.340 -5.217 -8.698 1.00 71.21 H new ATOM 0 HD2 LYS A 17 6.083 -4.723 -8.968 1.00 72.34 H new ATOM 0 HD3 LYS A 17 6.721 -3.098 -8.813 1.00 72.34 H new ATOM 0 HE2 LYS A 17 7.000 -3.281 -11.465 1.00 21.32 H new ATOM 0 HE3 LYS A 17 5.791 -4.540 -11.306 1.00 21.32 H new ATOM 0 HZ1 LYS A 17 4.208 -3.045 -10.944 1.00 1.40 H new ATOM 0 HZ2 LYS A 17 5.118 -2.220 -9.772 1.00 1.40 H new ATOM 0 HZ3 LYS A 17 5.322 -1.853 -11.417 1.00 1.40 H new ATOM 248 N VAL A 18 7.657 -3.233 -6.402 1.00 64.32 N ATOM 249 CA VAL A 18 7.037 -3.983 -5.323 1.00 3.41 C ATOM 250 C VAL A 18 6.349 -5.222 -5.898 1.00 30.21 C ATOM 251 O VAL A 18 5.435 -5.106 -6.713 1.00 62.42 O ATOM 252 CB VAL A 18 6.084 -3.079 -4.538 1.00 52.03 C ATOM 253 CG1 VAL A 18 5.372 -3.861 -3.434 1.00 60.41 C ATOM 254 CG2 VAL A 18 6.823 -1.868 -3.964 1.00 62.53 C ATOM 0 H VAL A 18 7.185 -2.361 -6.642 1.00 64.32 H new ATOM 0 HA VAL A 18 7.791 -4.329 -4.616 1.00 3.41 H new ATOM 0 HB VAL A 18 5.326 -2.711 -5.230 1.00 52.03 H new ATOM 0 HG11 VAL A 18 4.701 -3.195 -2.891 1.00 60.41 H new ATOM 0 HG12 VAL A 18 4.797 -4.674 -3.877 1.00 60.41 H new ATOM 0 HG13 VAL A 18 6.110 -4.272 -2.745 1.00 60.41 H new ATOM 0 HG21 VAL A 18 6.122 -1.243 -3.411 1.00 62.53 H new ATOM 0 HG22 VAL A 18 7.613 -2.208 -3.294 1.00 62.53 H new ATOM 0 HG23 VAL A 18 7.261 -1.290 -4.778 1.00 62.53 H new ATOM 264 N LEU A 19 6.814 -6.379 -5.452 1.00 45.01 N ATOM 265 CA LEU A 19 6.255 -7.639 -5.912 1.00 2.25 C ATOM 266 C LEU A 19 5.244 -8.148 -4.884 1.00 15.23 C ATOM 267 O LEU A 19 4.114 -8.486 -5.234 1.00 61.34 O ATOM 268 CB LEU A 19 7.371 -8.638 -6.225 1.00 74.22 C ATOM 269 CG LEU A 19 7.957 -8.569 -7.636 1.00 52.22 C ATOM 270 CD1 LEU A 19 9.196 -7.673 -7.672 1.00 24.14 C ATOM 271 CD2 LEU A 19 8.246 -9.971 -8.179 1.00 5.53 C ATOM 0 H LEU A 19 7.572 -6.471 -4.776 1.00 45.01 H new ATOM 0 HA LEU A 19 5.715 -7.497 -6.848 1.00 2.25 H new ATOM 0 HB2 LEU A 19 8.179 -8.485 -5.510 1.00 74.22 H new ATOM 0 HB3 LEU A 19 6.987 -9.645 -6.062 1.00 74.22 H new ATOM 0 HG LEU A 19 7.214 -8.116 -8.293 1.00 52.22 H new ATOM 0 HD11 LEU A 19 9.593 -7.641 -8.687 1.00 24.14 H new ATOM 0 HD12 LEU A 19 8.926 -6.665 -7.357 1.00 24.14 H new ATOM 0 HD13 LEU A 19 9.954 -8.073 -6.998 1.00 24.14 H new ATOM 0 HD21 LEU A 19 8.662 -9.894 -9.184 1.00 5.53 H new ATOM 0 HD22 LEU A 19 8.961 -10.473 -7.528 1.00 5.53 H new ATOM 0 HD23 LEU A 19 7.321 -10.546 -8.213 1.00 5.53 H new ATOM 283 N GLU A 20 5.685 -8.188 -3.635 1.00 43.12 N ATOM 284 CA GLU A 20 4.832 -8.650 -2.554 1.00 51.11 C ATOM 285 C GLU A 20 4.805 -7.621 -1.422 1.00 54.20 C ATOM 286 O GLU A 20 5.747 -7.532 -0.637 1.00 1.12 O ATOM 287 CB GLU A 20 5.289 -10.017 -2.041 1.00 63.53 C ATOM 288 CG GLU A 20 4.118 -10.799 -1.445 1.00 74.25 C ATOM 289 CD GLU A 20 4.532 -12.232 -1.101 1.00 4.41 C ATOM 290 OE1 GLU A 20 4.604 -13.088 -1.994 1.00 64.43 O ATOM 291 OE2 GLU A 20 4.787 -12.440 0.146 1.00 72.02 O ATOM 0 H GLU A 20 6.623 -7.908 -3.348 1.00 43.12 H new ATOM 0 HA GLU A 20 3.819 -8.763 -2.940 1.00 51.11 H new ATOM 0 HB2 GLU A 20 5.733 -10.586 -2.858 1.00 63.53 H new ATOM 0 HB3 GLU A 20 6.064 -9.885 -1.286 1.00 63.53 H new ATOM 0 HG2 GLU A 20 3.759 -10.295 -0.547 1.00 74.25 H new ATOM 0 HG3 GLU A 20 3.290 -10.816 -2.153 1.00 74.25 H new ATOM 298 N GLU A 21 3.714 -6.870 -1.375 1.00 14.52 N ATOM 299 CA GLU A 21 3.551 -5.850 -0.352 1.00 63.44 C ATOM 300 C GLU A 21 3.805 -6.445 1.035 1.00 42.15 C ATOM 301 O GLU A 21 3.709 -7.657 1.221 1.00 2.51 O ATOM 302 CB GLU A 21 2.163 -5.212 -0.430 1.00 25.31 C ATOM 303 CG GLU A 21 1.065 -6.266 -0.272 1.00 23.55 C ATOM 304 CD GLU A 21 -0.005 -5.800 0.717 1.00 24.21 C ATOM 305 OE1 GLU A 21 0.309 -5.932 1.961 1.00 1.03 O ATOM 306 OE2 GLU A 21 -1.076 -5.337 0.298 1.00 34.24 O ATOM 0 H GLU A 21 2.935 -6.947 -2.028 1.00 14.52 H new ATOM 0 HA GLU A 21 4.285 -5.064 -0.529 1.00 63.44 H new ATOM 0 HB2 GLU A 21 2.062 -4.457 0.349 1.00 25.31 H new ATOM 0 HB3 GLU A 21 2.047 -4.701 -1.386 1.00 25.31 H new ATOM 0 HG2 GLU A 21 0.607 -6.467 -1.240 1.00 23.55 H new ATOM 0 HG3 GLU A 21 1.502 -7.202 0.074 1.00 23.55 H new ATOM 313 N GLY A 22 4.124 -5.563 1.972 1.00 63.32 N ATOM 314 CA GLY A 22 4.392 -5.986 3.335 1.00 21.24 C ATOM 315 C GLY A 22 3.617 -5.128 4.338 1.00 41.23 C ATOM 316 O GLY A 22 2.761 -5.633 5.062 1.00 22.25 O ATOM 0 H GLY A 22 4.203 -4.558 1.813 1.00 63.32 H new ATOM 0 HA2 GLY A 22 4.114 -7.033 3.456 1.00 21.24 H new ATOM 0 HA3 GLY A 22 5.460 -5.914 3.539 1.00 21.24 H new ATOM 320 N GLY A 23 3.945 -3.844 4.347 1.00 41.45 N ATOM 321 CA GLY A 23 3.290 -2.911 5.247 1.00 40.30 C ATOM 322 C GLY A 23 4.290 -1.897 5.809 1.00 72.24 C ATOM 323 O GLY A 23 3.896 -0.899 6.410 1.00 24.43 O ATOM 0 H GLY A 23 4.656 -3.428 3.745 1.00 41.45 H new ATOM 0 HA2 GLY A 23 2.494 -2.387 4.717 1.00 40.30 H new ATOM 0 HA3 GLY A 23 2.822 -3.458 6.066 1.00 40.30 H new ATOM 327 N GLY A 24 5.564 -2.189 5.590 1.00 1.44 N ATOM 328 CA GLY A 24 6.623 -1.316 6.067 1.00 44.51 C ATOM 329 C GLY A 24 7.004 -0.284 5.003 1.00 21.13 C ATOM 330 O GLY A 24 6.291 -0.114 4.016 1.00 55.12 O ATOM 0 H GLY A 24 5.886 -3.017 5.089 1.00 1.44 H new ATOM 0 HA2 GLY A 24 6.298 -0.806 6.974 1.00 44.51 H new ATOM 0 HA3 GLY A 24 7.497 -1.910 6.332 1.00 44.51 H new ATOM 334 N THR A 25 8.127 0.376 5.241 1.00 50.45 N ATOM 335 CA THR A 25 8.612 1.387 4.315 1.00 74.32 C ATOM 336 C THR A 25 10.076 1.127 3.960 1.00 63.50 C ATOM 337 O THR A 25 10.845 0.646 4.792 1.00 12.02 O ATOM 338 CB THR A 25 8.373 2.760 4.946 1.00 63.12 C ATOM 339 OG1 THR A 25 7.034 3.083 4.580 1.00 64.51 O ATOM 340 CG2 THR A 25 9.214 3.858 4.292 1.00 42.22 C ATOM 0 H THR A 25 8.716 0.231 6.061 1.00 50.45 H new ATOM 0 HA THR A 25 8.071 1.350 3.370 1.00 74.32 H new ATOM 0 HB THR A 25 8.600 2.715 6.011 1.00 63.12 H new ATOM 0 HG1 THR A 25 6.796 3.959 4.950 1.00 64.51 H new ATOM 0 HG21 THR A 25 9.007 4.812 4.777 1.00 42.22 H new ATOM 0 HG22 THR A 25 10.272 3.619 4.399 1.00 42.22 H new ATOM 0 HG23 THR A 25 8.963 3.927 3.233 1.00 42.22 H new ATOM 348 N LEU A 26 10.420 1.456 2.723 1.00 63.12 N ATOM 349 CA LEU A 26 11.780 1.264 2.248 1.00 34.55 C ATOM 350 C LEU A 26 12.613 2.502 2.588 1.00 64.55 C ATOM 351 O LEU A 26 12.645 3.462 1.821 1.00 72.01 O ATOM 352 CB LEU A 26 11.782 0.910 0.760 1.00 71.10 C ATOM 353 CG LEU A 26 10.753 -0.131 0.316 1.00 23.33 C ATOM 354 CD1 LEU A 26 10.492 -0.038 -1.188 1.00 3.01 C ATOM 355 CD2 LEU A 26 11.181 -1.539 0.737 1.00 62.43 C ATOM 0 H LEU A 26 9.780 1.854 2.035 1.00 63.12 H new ATOM 0 HA LEU A 26 12.245 0.418 2.753 1.00 34.55 H new ATOM 0 HB2 LEU A 26 11.614 1.824 0.190 1.00 71.10 H new ATOM 0 HB3 LEU A 26 12.775 0.546 0.495 1.00 71.10 H new ATOM 0 HG LEU A 26 9.811 0.084 0.820 1.00 23.33 H new ATOM 0 HD11 LEU A 26 9.757 -0.789 -1.477 1.00 3.01 H new ATOM 0 HD12 LEU A 26 10.112 0.954 -1.431 1.00 3.01 H new ATOM 0 HD13 LEU A 26 11.421 -0.213 -1.730 1.00 3.01 H new ATOM 0 HD21 LEU A 26 10.432 -2.260 0.409 1.00 62.43 H new ATOM 0 HD22 LEU A 26 12.141 -1.779 0.280 1.00 62.43 H new ATOM 0 HD23 LEU A 26 11.275 -1.581 1.822 1.00 62.43 H new ATOM 367 N VAL A 27 13.268 2.437 3.738 1.00 62.34 N ATOM 368 CA VAL A 27 14.101 3.539 4.188 1.00 53.40 C ATOM 369 C VAL A 27 15.480 3.432 3.535 1.00 3.33 C ATOM 370 O VAL A 27 16.275 2.565 3.895 1.00 12.22 O ATOM 371 CB VAL A 27 14.162 3.559 5.717 1.00 61.21 C ATOM 372 CG1 VAL A 27 15.218 4.549 6.211 1.00 64.15 C ATOM 373 CG2 VAL A 27 12.791 3.875 6.317 1.00 52.34 C ATOM 0 H VAL A 27 13.239 1.638 4.372 1.00 62.34 H new ATOM 0 HA VAL A 27 13.671 4.492 3.881 1.00 53.40 H new ATOM 0 HB VAL A 27 14.453 2.564 6.053 1.00 61.21 H new ATOM 0 HG11 VAL A 27 15.240 4.543 7.301 1.00 64.15 H new ATOM 0 HG12 VAL A 27 16.196 4.260 5.826 1.00 64.15 H new ATOM 0 HG13 VAL A 27 14.971 5.550 5.858 1.00 64.15 H new ATOM 0 HG21 VAL A 27 12.863 3.883 7.405 1.00 52.34 H new ATOM 0 HG22 VAL A 27 12.458 4.852 5.968 1.00 52.34 H new ATOM 0 HG23 VAL A 27 12.074 3.115 6.006 1.00 52.34 H new ATOM 383 N CYS A 28 15.723 4.325 2.588 1.00 53.33 N ATOM 384 CA CYS A 28 16.992 4.342 1.882 1.00 51.24 C ATOM 385 C CYS A 28 17.606 5.736 2.029 1.00 63.32 C ATOM 386 O CYS A 28 16.906 6.741 1.919 1.00 65.11 O ATOM 387 CB CYS A 28 16.828 3.943 0.413 1.00 5.55 C ATOM 388 SG CYS A 28 18.397 3.640 -0.479 1.00 24.23 S ATOM 0 H CYS A 28 15.062 5.043 2.293 1.00 53.33 H new ATOM 0 HA CYS A 28 17.663 3.603 2.319 1.00 51.24 H new ATOM 0 HB2 CYS A 28 16.217 3.042 0.362 1.00 5.55 H new ATOM 0 HB3 CYS A 28 16.279 4.730 -0.104 1.00 5.55 H new ATOM 0 HG CYS A 28 18.156 3.517 -1.751 1.00 24.23 H new ATOM 393 N CYS A 29 18.907 5.751 2.276 1.00 24.30 N ATOM 394 CA CYS A 29 19.624 7.005 2.441 1.00 74.30 C ATOM 395 C CYS A 29 19.101 7.694 3.702 1.00 2.42 C ATOM 396 O CYS A 29 19.359 8.878 3.918 1.00 14.05 O ATOM 397 CB CYS A 29 19.491 7.898 1.205 1.00 22.44 C ATOM 398 SG CYS A 29 20.507 7.382 -0.227 1.00 71.11 S ATOM 0 H CYS A 29 19.484 4.915 2.366 1.00 24.30 H new ATOM 0 HA CYS A 29 20.690 6.807 2.552 1.00 74.30 H new ATOM 0 HB2 CYS A 29 18.444 7.920 0.901 1.00 22.44 H new ATOM 0 HB3 CYS A 29 19.765 8.917 1.479 1.00 22.44 H new ATOM 0 HG CYS A 29 19.912 7.729 -1.329 1.00 71.11 H new ATOM 403 N GLY A 30 18.378 6.926 4.502 1.00 31.30 N ATOM 404 CA GLY A 30 17.817 7.448 5.736 1.00 32.03 C ATOM 405 C GLY A 30 16.479 8.145 5.480 1.00 51.34 C ATOM 406 O GLY A 30 15.900 8.738 6.388 1.00 10.51 O ATOM 0 H GLY A 30 18.167 5.945 4.320 1.00 31.30 H new ATOM 0 HA2 GLY A 30 17.677 6.635 6.448 1.00 32.03 H new ATOM 0 HA3 GLY A 30 18.516 8.151 6.189 1.00 32.03 H new ATOM 410 N GLU A 31 16.028 8.050 4.238 1.00 64.23 N ATOM 411 CA GLU A 31 14.769 8.664 3.849 1.00 5.31 C ATOM 412 C GLU A 31 13.760 7.590 3.440 1.00 52.33 C ATOM 413 O GLU A 31 14.135 6.451 3.169 1.00 30.14 O ATOM 414 CB GLU A 31 14.979 9.679 2.723 1.00 32.13 C ATOM 415 CG GLU A 31 14.112 10.920 2.936 1.00 15.41 C ATOM 416 CD GLU A 31 14.911 12.040 3.607 1.00 74.44 C ATOM 417 OE1 GLU A 31 16.149 12.039 3.546 1.00 54.41 O ATOM 418 OE2 GLU A 31 14.200 12.933 4.208 1.00 31.11 O ATOM 0 H GLU A 31 16.512 7.557 3.487 1.00 64.23 H new ATOM 0 HA GLU A 31 14.368 9.203 4.708 1.00 5.31 H new ATOM 0 HB2 GLU A 31 16.029 9.968 2.680 1.00 32.13 H new ATOM 0 HB3 GLU A 31 14.735 9.220 1.765 1.00 32.13 H new ATOM 0 HG2 GLU A 31 13.727 11.268 1.977 1.00 15.41 H new ATOM 0 HG3 GLU A 31 13.250 10.664 3.552 1.00 15.41 H new ATOM 425 N ASP A 32 12.498 7.993 3.407 1.00 51.14 N ATOM 426 CA ASP A 32 11.430 7.080 3.034 1.00 63.45 C ATOM 427 C ASP A 32 11.193 7.168 1.525 1.00 30.11 C ATOM 428 O ASP A 32 10.680 8.171 1.032 1.00 54.33 O ATOM 429 CB ASP A 32 10.123 7.443 3.740 1.00 1.22 C ATOM 430 CG ASP A 32 9.878 8.943 3.915 1.00 1.23 C ATOM 431 OD1 ASP A 32 10.626 9.634 4.622 1.00 43.44 O ATOM 432 OD2 ASP A 32 8.854 9.405 3.281 1.00 40.51 O ATOM 0 H ASP A 32 12.191 8.939 3.632 1.00 51.14 H new ATOM 0 HA ASP A 32 11.730 6.074 3.326 1.00 63.45 H new ATOM 0 HB2 ASP A 32 9.293 7.018 3.176 1.00 1.22 H new ATOM 0 HB3 ASP A 32 10.115 6.972 4.723 1.00 1.22 H new ATOM 437 N MET A 33 11.578 6.105 0.834 1.00 33.34 N ATOM 438 CA MET A 33 11.413 6.050 -0.608 1.00 51.21 C ATOM 439 C MET A 33 10.029 6.555 -1.022 1.00 30.43 C ATOM 440 O MET A 33 9.063 6.415 -0.272 1.00 5.30 O ATOM 441 CB MET A 33 11.595 4.609 -1.089 1.00 23.44 C ATOM 442 CG MET A 33 12.190 4.571 -2.497 1.00 54.41 C ATOM 443 SD MET A 33 13.055 3.032 -2.754 1.00 25.20 S ATOM 444 CE MET A 33 14.180 3.074 -1.369 1.00 3.41 C ATOM 0 H MET A 33 12.004 5.275 1.246 1.00 33.34 H new ATOM 0 HA MET A 33 12.165 6.693 -1.065 1.00 51.21 H new ATOM 0 HB2 MET A 33 12.247 4.072 -0.400 1.00 23.44 H new ATOM 0 HB3 MET A 33 10.633 4.096 -1.083 1.00 23.44 H new ATOM 0 HG2 MET A 33 11.398 4.681 -3.238 1.00 54.41 H new ATOM 0 HG3 MET A 33 12.873 5.409 -2.634 1.00 54.41 H new ATOM 0 HE1 MET A 33 15.185 2.822 -1.709 1.00 3.41 H new ATOM 0 HE2 MET A 33 14.184 4.073 -0.934 1.00 3.41 H new ATOM 0 HE3 MET A 33 13.859 2.352 -0.618 1.00 3.41 H new ATOM 454 N VAL A 34 9.976 7.131 -2.213 1.00 42.45 N ATOM 455 CA VAL A 34 8.727 7.658 -2.735 1.00 2.41 C ATOM 456 C VAL A 34 8.160 6.683 -3.770 1.00 2.43 C ATOM 457 O VAL A 34 8.894 5.871 -4.330 1.00 32.31 O ATOM 458 CB VAL A 34 8.945 9.064 -3.297 1.00 24.04 C ATOM 459 CG1 VAL A 34 10.009 9.816 -2.493 1.00 24.10 C ATOM 460 CG2 VAL A 34 9.315 9.012 -4.781 1.00 35.23 C ATOM 0 H VAL A 34 10.779 7.245 -2.832 1.00 42.45 H new ATOM 0 HA VAL A 34 7.990 7.752 -1.937 1.00 2.41 H new ATOM 0 HB VAL A 34 8.006 9.610 -3.206 1.00 24.04 H new ATOM 0 HG11 VAL A 34 10.145 10.813 -2.913 1.00 24.10 H new ATOM 0 HG12 VAL A 34 9.688 9.900 -1.455 1.00 24.10 H new ATOM 0 HG13 VAL A 34 10.952 9.271 -2.538 1.00 24.10 H new ATOM 0 HG21 VAL A 34 9.464 10.025 -5.155 1.00 35.23 H new ATOM 0 HG22 VAL A 34 10.234 8.440 -4.907 1.00 35.23 H new ATOM 0 HG23 VAL A 34 8.511 8.534 -5.340 1.00 35.23 H new ATOM 470 N LYS A 35 6.859 6.796 -3.992 1.00 2.13 N ATOM 471 CA LYS A 35 6.185 5.935 -4.948 1.00 64.34 C ATOM 472 C LYS A 35 6.202 6.600 -6.326 1.00 63.42 C ATOM 473 O LYS A 35 6.248 7.824 -6.428 1.00 55.54 O ATOM 474 CB LYS A 35 4.781 5.581 -4.455 1.00 32.23 C ATOM 475 CG LYS A 35 4.471 4.102 -4.700 1.00 72.23 C ATOM 476 CD LYS A 35 4.934 3.241 -3.523 1.00 44.32 C ATOM 477 CE LYS A 35 3.774 2.424 -2.952 1.00 1.20 C ATOM 478 NZ LYS A 35 3.021 3.218 -1.955 1.00 71.13 N ATOM 0 H LYS A 35 6.253 7.471 -3.526 1.00 2.13 H new ATOM 0 HA LYS A 35 6.713 4.986 -5.043 1.00 64.34 H new ATOM 0 HB2 LYS A 35 4.699 5.802 -3.391 1.00 32.23 H new ATOM 0 HB3 LYS A 35 4.045 6.200 -4.967 1.00 32.23 H new ATOM 0 HG2 LYS A 35 3.399 3.972 -4.851 1.00 72.23 H new ATOM 0 HG3 LYS A 35 4.964 3.770 -5.614 1.00 72.23 H new ATOM 0 HD2 LYS A 35 5.730 2.571 -3.849 1.00 44.32 H new ATOM 0 HD3 LYS A 35 5.353 3.878 -2.744 1.00 44.32 H new ATOM 0 HE2 LYS A 35 3.108 2.115 -3.758 1.00 1.20 H new ATOM 0 HE3 LYS A 35 4.156 1.515 -2.488 1.00 1.20 H new ATOM 0 HZ1 LYS A 35 2.056 2.839 -1.867 1.00 71.13 H new ATOM 0 HZ2 LYS A 35 3.500 3.163 -1.034 1.00 71.13 H new ATOM 0 HZ3 LYS A 35 2.977 4.210 -2.263 1.00 71.13 H new ATOM 491 N GLN A 36 6.167 5.762 -7.352 1.00 43.01 N ATOM 492 CA GLN A 36 6.179 6.253 -8.720 1.00 72.24 C ATOM 493 C GLN A 36 4.871 5.888 -9.426 1.00 32.43 C ATOM 494 O GLN A 36 4.161 4.980 -8.996 1.00 31.34 O ATOM 495 CB GLN A 36 7.385 5.710 -9.487 1.00 70.14 C ATOM 496 CG GLN A 36 8.683 5.961 -8.717 1.00 61.10 C ATOM 497 CD GLN A 36 9.105 7.428 -8.816 1.00 15.52 C ATOM 498 OE1 GLN A 36 9.787 7.845 -9.737 1.00 65.33 O ATOM 499 NE2 GLN A 36 8.660 8.187 -7.818 1.00 61.22 N ATOM 0 H GLN A 36 6.130 4.747 -7.264 1.00 43.01 H new ATOM 0 HA GLN A 36 6.265 7.339 -8.695 1.00 72.24 H new ATOM 0 HB2 GLN A 36 7.260 4.641 -9.658 1.00 70.14 H new ATOM 0 HB3 GLN A 36 7.441 6.185 -10.466 1.00 70.14 H new ATOM 0 HG2 GLN A 36 8.548 5.688 -7.671 1.00 61.10 H new ATOM 0 HG3 GLN A 36 9.474 5.324 -9.113 1.00 61.10 H new ATOM 0 HE21 GLN A 36 8.093 7.775 -7.077 1.00 61.22 H new ATOM 0 HE22 GLN A 36 8.886 9.181 -7.794 1.00 61.22 H new ATOM 509 N ALA B 1 23.312 -2.989 -4.695 1.00 21.33 N ATOM 510 CA ALA B 1 22.072 -3.672 -5.022 1.00 61.33 C ATOM 511 C ALA B 1 22.244 -4.428 -6.341 1.00 44.03 C ATOM 512 O ALA B 1 22.004 -5.633 -6.407 1.00 22.11 O ATOM 513 CB ALA B 1 20.929 -2.657 -5.078 1.00 4.22 C ATOM 0 H1 ALA B 1 23.199 -2.474 -3.799 1.00 21.33 H new ATOM 0 H2 ALA B 1 24.078 -3.686 -4.599 1.00 21.33 H new ATOM 0 H3 ALA B 1 23.549 -2.317 -5.453 1.00 21.33 H new ATOM 0 HA ALA B 1 21.822 -4.403 -4.253 1.00 61.33 H new ATOM 0 HB1 ALA B 1 19.999 -3.170 -5.323 1.00 4.22 H new ATOM 0 HB2 ALA B 1 20.829 -2.168 -4.109 1.00 4.22 H new ATOM 0 HB3 ALA B 1 21.143 -1.909 -5.842 1.00 4.22 H new ATOM 519 N ASN B 2 22.660 -3.690 -7.360 1.00 64.23 N ATOM 520 CA ASN B 2 22.868 -4.275 -8.673 1.00 74.31 C ATOM 521 C ASN B 2 21.515 -4.658 -9.276 1.00 53.12 C ATOM 522 O ASN B 2 20.707 -5.320 -8.627 1.00 72.22 O ATOM 523 CB ASN B 2 23.720 -5.543 -8.583 1.00 41.10 C ATOM 524 CG ASN B 2 24.970 -5.304 -7.733 1.00 34.45 C ATOM 525 OD1 ASN B 2 25.644 -4.293 -7.844 1.00 33.55 O ATOM 526 ND2 ASN B 2 25.240 -6.289 -6.881 1.00 4.02 N ATOM 0 H ASN B 2 22.859 -2.691 -7.302 1.00 64.23 H new ATOM 0 HA ASN B 2 23.381 -3.539 -9.292 1.00 74.31 H new ATOM 0 HB2 ASN B 2 23.131 -6.352 -8.150 1.00 41.10 H new ATOM 0 HB3 ASN B 2 24.012 -5.861 -9.584 1.00 41.10 H new ATOM 0 HD21 ASN B 2 26.054 -6.225 -6.269 1.00 4.02 H new ATOM 0 HD22 ASN B 2 24.634 -7.108 -6.840 1.00 4.02 H new ATOM 533 N GLU B 3 21.309 -4.223 -10.511 1.00 71.50 N ATOM 534 CA GLU B 3 20.067 -4.512 -11.209 1.00 5.01 C ATOM 535 C GLU B 3 19.846 -6.023 -11.295 1.00 31.21 C ATOM 536 O GLU B 3 20.798 -6.799 -11.220 1.00 31.41 O ATOM 537 CB GLU B 3 20.061 -3.877 -12.601 1.00 12.42 C ATOM 538 CG GLU B 3 20.290 -2.367 -12.516 1.00 1.22 C ATOM 539 CD GLU B 3 20.836 -1.819 -13.836 1.00 24.51 C ATOM 540 OE1 GLU B 3 21.557 -2.531 -14.552 1.00 74.40 O ATOM 541 OE2 GLU B 3 20.487 -0.609 -14.111 1.00 73.02 O ATOM 0 H GLU B 3 21.981 -3.673 -11.046 1.00 71.50 H new ATOM 0 HA GLU B 3 19.244 -4.076 -10.643 1.00 5.01 H new ATOM 0 HB2 GLU B 3 20.838 -4.332 -13.216 1.00 12.42 H new ATOM 0 HB3 GLU B 3 19.108 -4.077 -13.092 1.00 12.42 H new ATOM 0 HG2 GLU B 3 19.353 -1.867 -12.271 1.00 1.22 H new ATOM 0 HG3 GLU B 3 20.990 -2.147 -11.710 1.00 1.22 H new ATOM 548 N GLY B 4 18.584 -6.396 -11.450 1.00 1.10 N ATOM 549 CA GLY B 4 18.225 -7.800 -11.547 1.00 71.53 C ATOM 550 C GLY B 4 18.395 -8.504 -10.199 1.00 52.35 C ATOM 551 O GLY B 4 18.858 -9.642 -10.143 1.00 62.40 O ATOM 0 H GLY B 4 17.797 -5.750 -11.511 1.00 1.10 H new ATOM 0 HA2 GLY B 4 17.192 -7.893 -11.882 1.00 71.53 H new ATOM 0 HA3 GLY B 4 18.848 -8.287 -12.297 1.00 71.53 H new ATOM 555 N ASP B 5 18.010 -7.797 -9.146 1.00 60.34 N ATOM 556 CA ASP B 5 18.114 -8.340 -7.803 1.00 2.53 C ATOM 557 C ASP B 5 16.743 -8.278 -7.125 1.00 64.23 C ATOM 558 O ASP B 5 15.839 -7.602 -7.609 1.00 55.34 O ATOM 559 CB ASP B 5 19.097 -7.529 -6.955 1.00 40.35 C ATOM 560 CG ASP B 5 20.520 -8.088 -6.903 1.00 1.00 C ATOM 561 OD1 ASP B 5 20.694 -9.059 -6.072 1.00 52.14 O ATOM 562 OD2 ASP B 5 21.417 -7.619 -7.620 1.00 73.23 O ATOM 0 H ASP B 5 17.626 -6.853 -9.196 1.00 60.34 H new ATOM 0 HA ASP B 5 18.468 -9.368 -7.882 1.00 2.53 H new ATOM 0 HB2 ASP B 5 19.136 -6.512 -7.345 1.00 40.35 H new ATOM 0 HB3 ASP B 5 18.710 -7.466 -5.938 1.00 40.35 H new ATOM 567 N VAL B 6 16.635 -8.994 -6.015 1.00 44.53 N ATOM 568 CA VAL B 6 15.391 -9.029 -5.267 1.00 35.10 C ATOM 569 C VAL B 6 15.685 -8.793 -3.784 1.00 63.12 C ATOM 570 O VAL B 6 16.715 -9.233 -3.274 1.00 35.41 O ATOM 571 CB VAL B 6 14.660 -10.348 -5.527 1.00 62.15 C ATOM 572 CG1 VAL B 6 13.730 -10.699 -4.365 1.00 22.44 C ATOM 573 CG2 VAL B 6 13.890 -10.296 -6.848 1.00 62.03 C ATOM 0 H VAL B 6 17.389 -9.554 -5.616 1.00 44.53 H new ATOM 0 HA VAL B 6 14.725 -8.232 -5.598 1.00 35.10 H new ATOM 0 HB VAL B 6 15.409 -11.136 -5.605 1.00 62.15 H new ATOM 0 HG11 VAL B 6 13.223 -11.641 -4.576 1.00 22.44 H new ATOM 0 HG12 VAL B 6 14.313 -10.798 -3.449 1.00 22.44 H new ATOM 0 HG13 VAL B 6 12.990 -9.909 -4.240 1.00 22.44 H new ATOM 0 HG21 VAL B 6 13.379 -11.245 -7.009 1.00 62.03 H new ATOM 0 HG22 VAL B 6 13.156 -9.491 -6.810 1.00 62.03 H new ATOM 0 HG23 VAL B 6 14.585 -10.114 -7.668 1.00 62.03 H new ATOM 583 N TYR B 7 14.764 -8.097 -3.134 1.00 32.45 N ATOM 584 CA TYR B 7 14.911 -7.797 -1.720 1.00 23.02 C ATOM 585 C TYR B 7 13.637 -8.147 -0.948 1.00 45.34 C ATOM 586 O TYR B 7 12.554 -7.674 -1.287 1.00 10.51 O ATOM 587 CB TYR B 7 15.149 -6.288 -1.631 1.00 61.44 C ATOM 588 CG TYR B 7 16.624 -5.886 -1.700 1.00 11.50 C ATOM 589 CD1 TYR B 7 17.425 -6.005 -0.582 1.00 74.04 C ATOM 590 CD2 TYR B 7 17.153 -5.402 -2.879 1.00 42.03 C ATOM 591 CE1 TYR B 7 18.812 -5.626 -0.647 1.00 1.25 C ATOM 592 CE2 TYR B 7 18.541 -5.023 -2.943 1.00 54.34 C ATOM 593 CZ TYR B 7 19.302 -5.153 -1.824 1.00 33.34 C ATOM 594 OH TYR B 7 20.612 -4.795 -1.885 1.00 2.32 O ATOM 0 H TYR B 7 13.913 -7.732 -3.561 1.00 32.45 H new ATOM 0 HA TYR B 7 15.728 -8.375 -1.289 1.00 23.02 H new ATOM 0 HB2 TYR B 7 14.611 -5.797 -2.442 1.00 61.44 H new ATOM 0 HB3 TYR B 7 14.725 -5.918 -0.697 1.00 61.44 H new ATOM 0 HD1 TYR B 7 17.011 -6.382 0.341 1.00 74.04 H new ATOM 0 HD2 TYR B 7 16.526 -5.307 -3.754 1.00 42.03 H new ATOM 0 HE1 TYR B 7 19.450 -5.715 0.220 1.00 1.25 H new ATOM 0 HE2 TYR B 7 18.968 -4.644 -3.860 1.00 54.34 H new ATOM 0 HH TYR B 7 21.130 -5.340 -1.257 1.00 2.32 H new ATOM 604 N LYS B 8 13.811 -8.972 0.073 1.00 35.53 N ATOM 605 CA LYS B 8 12.687 -9.390 0.896 1.00 64.42 C ATOM 606 C LYS B 8 12.957 -9.008 2.352 1.00 52.12 C ATOM 607 O LYS B 8 14.034 -9.281 2.880 1.00 31.44 O ATOM 608 CB LYS B 8 12.402 -10.880 0.694 1.00 12.33 C ATOM 609 CG LYS B 8 11.280 -11.353 1.621 1.00 42.23 C ATOM 610 CD LYS B 8 11.836 -12.201 2.766 1.00 70.12 C ATOM 611 CE LYS B 8 11.479 -13.677 2.578 1.00 24.24 C ATOM 612 NZ LYS B 8 10.075 -13.925 2.975 1.00 71.32 N ATOM 0 H LYS B 8 14.712 -9.362 0.350 1.00 35.53 H new ATOM 0 HA LYS B 8 11.778 -8.870 0.593 1.00 64.42 H new ATOM 0 HB2 LYS B 8 12.123 -11.063 -0.344 1.00 12.33 H new ATOM 0 HB3 LYS B 8 13.306 -11.457 0.888 1.00 12.33 H new ATOM 0 HG2 LYS B 8 10.750 -10.491 2.026 1.00 42.23 H new ATOM 0 HG3 LYS B 8 10.554 -11.934 1.052 1.00 42.23 H new ATOM 0 HD2 LYS B 8 12.919 -12.088 2.814 1.00 70.12 H new ATOM 0 HD3 LYS B 8 11.436 -11.844 3.715 1.00 70.12 H new ATOM 0 HE2 LYS B 8 11.624 -13.963 1.536 1.00 24.24 H new ATOM 0 HE3 LYS B 8 12.147 -14.298 3.175 1.00 24.24 H new ATOM 0 HZ1 LYS B 8 9.849 -14.931 2.841 1.00 71.32 H new ATOM 0 HZ2 LYS B 8 9.947 -13.671 3.975 1.00 71.32 H new ATOM 0 HZ3 LYS B 8 9.441 -13.347 2.388 1.00 71.32 H new ATOM 625 N CYS B 9 11.961 -8.380 2.959 1.00 11.11 N ATOM 626 CA CYS B 9 12.077 -7.956 4.344 1.00 32.42 C ATOM 627 C CYS B 9 12.004 -9.199 5.235 1.00 42.22 C ATOM 628 O CYS B 9 11.193 -10.092 4.994 1.00 34.32 O ATOM 629 CB CYS B 9 11.007 -6.927 4.712 1.00 13.34 C ATOM 630 SG CYS B 9 11.138 -6.257 6.413 1.00 44.41 S ATOM 0 H CYS B 9 11.070 -8.154 2.517 1.00 11.11 H new ATOM 0 HA CYS B 9 13.034 -7.457 4.495 1.00 32.42 H new ATOM 0 HB2 CYS B 9 11.061 -6.099 4.005 1.00 13.34 H new ATOM 0 HB3 CYS B 9 10.025 -7.385 4.592 1.00 13.34 H new ATOM 0 HG CYS B 9 11.985 -5.271 6.427 1.00 44.41 H new ATOM 635 N GLU B 10 12.862 -9.216 6.244 1.00 64.13 N ATOM 636 CA GLU B 10 12.906 -10.334 7.170 1.00 31.51 C ATOM 637 C GLU B 10 11.951 -10.091 8.341 1.00 62.03 C ATOM 638 O GLU B 10 12.243 -10.469 9.474 1.00 24.03 O ATOM 639 CB GLU B 10 14.331 -10.580 7.668 1.00 25.11 C ATOM 640 CG GLU B 10 15.028 -11.652 6.828 1.00 61.13 C ATOM 641 CD GLU B 10 14.851 -13.038 7.451 1.00 71.12 C ATOM 642 OE1 GLU B 10 13.772 -13.637 7.334 1.00 72.02 O ATOM 643 OE2 GLU B 10 15.885 -13.491 8.074 1.00 21.43 O ATOM 0 H GLU B 10 13.532 -8.473 6.441 1.00 64.13 H new ATOM 0 HA GLU B 10 12.582 -11.230 6.641 1.00 31.51 H new ATOM 0 HB2 GLU B 10 14.901 -9.652 7.625 1.00 25.11 H new ATOM 0 HB3 GLU B 10 14.306 -10.890 8.713 1.00 25.11 H new ATOM 0 HG2 GLU B 10 14.620 -11.649 5.817 1.00 61.13 H new ATOM 0 HG3 GLU B 10 16.090 -11.420 6.744 1.00 61.13 H new ATOM 650 N LEU B 11 10.828 -9.461 8.026 1.00 45.33 N ATOM 651 CA LEU B 11 9.829 -9.162 9.038 1.00 32.21 C ATOM 652 C LEU B 11 8.435 -9.270 8.418 1.00 33.23 C ATOM 653 O LEU B 11 7.742 -10.269 8.608 1.00 40.03 O ATOM 654 CB LEU B 11 10.111 -7.805 9.686 1.00 70.13 C ATOM 655 CG LEU B 11 9.077 -7.319 10.704 1.00 64.23 C ATOM 656 CD1 LEU B 11 8.645 -8.457 11.630 1.00 30.51 C ATOM 657 CD2 LEU B 11 9.602 -6.113 11.485 1.00 41.34 C ATOM 0 H LEU B 11 10.588 -9.150 7.085 1.00 45.33 H new ATOM 0 HA LEU B 11 9.876 -9.891 9.847 1.00 32.21 H new ATOM 0 HB2 LEU B 11 11.082 -7.855 10.180 1.00 70.13 H new ATOM 0 HB3 LEU B 11 10.193 -7.058 8.897 1.00 70.13 H new ATOM 0 HG LEU B 11 8.191 -6.990 10.161 1.00 64.23 H new ATOM 0 HD11 LEU B 11 7.910 -8.086 12.344 1.00 30.51 H new ATOM 0 HD12 LEU B 11 8.204 -9.259 11.039 1.00 30.51 H new ATOM 0 HD13 LEU B 11 9.513 -8.838 12.168 1.00 30.51 H new ATOM 0 HD21 LEU B 11 8.848 -5.787 12.202 1.00 41.34 H new ATOM 0 HD22 LEU B 11 10.512 -6.392 12.017 1.00 41.34 H new ATOM 0 HD23 LEU B 11 9.821 -5.299 10.794 1.00 41.34 H new ATOM 669 N CYS B 12 8.063 -8.227 7.690 1.00 11.22 N ATOM 670 CA CYS B 12 6.763 -8.191 7.041 1.00 23.32 C ATOM 671 C CYS B 12 6.779 -9.188 5.881 1.00 73.12 C ATOM 672 O CYS B 12 5.792 -9.882 5.641 1.00 3.32 O ATOM 673 CB CYS B 12 6.401 -6.779 6.576 1.00 21.14 C ATOM 674 SG CYS B 12 7.630 -5.998 5.469 1.00 44.54 S ATOM 0 H CYS B 12 8.640 -7.400 7.535 1.00 11.22 H new ATOM 0 HA CYS B 12 5.989 -8.476 7.754 1.00 23.32 H new ATOM 0 HB2 CYS B 12 5.441 -6.816 6.061 1.00 21.14 H new ATOM 0 HB3 CYS B 12 6.268 -6.146 7.453 1.00 21.14 H new ATOM 0 HG CYS B 12 8.815 -6.107 5.991 1.00 44.54 H new ATOM 679 N GLY B 13 7.910 -9.227 5.192 1.00 73.25 N ATOM 680 CA GLY B 13 8.066 -10.128 4.061 1.00 0.41 C ATOM 681 C GLY B 13 7.816 -9.398 2.740 1.00 42.42 C ATOM 682 O GLY B 13 7.345 -9.998 1.775 1.00 13.20 O ATOM 0 H GLY B 13 8.727 -8.650 5.394 1.00 73.25 H new ATOM 0 HA2 GLY B 13 9.071 -10.549 4.063 1.00 0.41 H new ATOM 0 HA3 GLY B 13 7.371 -10.962 4.157 1.00 0.41 H new ATOM 686 N GLN B 14 8.143 -8.113 2.739 1.00 62.20 N ATOM 687 CA GLN B 14 7.961 -7.296 1.552 1.00 14.12 C ATOM 688 C GLN B 14 9.025 -7.633 0.506 1.00 43.12 C ATOM 689 O GLN B 14 10.213 -7.405 0.729 1.00 22.31 O ATOM 690 CB GLN B 14 7.988 -5.807 1.902 1.00 30.14 C ATOM 691 CG GLN B 14 7.926 -4.945 0.640 1.00 33.02 C ATOM 692 CD GLN B 14 7.371 -3.553 0.953 1.00 71.21 C ATOM 693 OE1 GLN B 14 6.491 -3.042 0.280 1.00 10.33 O ATOM 694 NE2 GLN B 14 7.933 -2.972 2.009 1.00 4.10 N ATOM 0 H GLN B 14 8.533 -7.619 3.542 1.00 62.20 H new ATOM 0 HA GLN B 14 6.981 -7.519 1.129 1.00 14.12 H new ATOM 0 HB2 GLN B 14 7.146 -5.567 2.552 1.00 30.14 H new ATOM 0 HB3 GLN B 14 8.896 -5.577 2.459 1.00 30.14 H new ATOM 0 HG2 GLN B 14 8.923 -4.854 0.208 1.00 33.02 H new ATOM 0 HG3 GLN B 14 7.298 -5.431 -0.106 1.00 33.02 H new ATOM 0 HE21 GLN B 14 8.665 -3.456 2.528 1.00 4.10 H new ATOM 0 HE22 GLN B 14 7.632 -2.042 2.300 1.00 4.10 H new ATOM 703 N VAL B 15 8.561 -8.169 -0.613 1.00 61.43 N ATOM 704 CA VAL B 15 9.458 -8.540 -1.694 1.00 43.32 C ATOM 705 C VAL B 15 9.389 -7.479 -2.794 1.00 43.13 C ATOM 706 O VAL B 15 8.302 -7.087 -3.216 1.00 41.22 O ATOM 707 CB VAL B 15 9.120 -9.945 -2.197 1.00 1.24 C ATOM 708 CG1 VAL B 15 9.960 -10.305 -3.424 1.00 0.34 C ATOM 709 CG2 VAL B 15 9.300 -10.982 -1.086 1.00 12.25 C ATOM 0 H VAL B 15 7.575 -8.355 -0.795 1.00 61.43 H new ATOM 0 HA VAL B 15 10.488 -8.576 -1.340 1.00 43.32 H new ATOM 0 HB VAL B 15 8.072 -9.951 -2.495 1.00 1.24 H new ATOM 0 HG11 VAL B 15 9.700 -11.308 -3.761 1.00 0.34 H new ATOM 0 HG12 VAL B 15 9.761 -9.591 -4.223 1.00 0.34 H new ATOM 0 HG13 VAL B 15 11.018 -10.273 -3.163 1.00 0.34 H new ATOM 0 HG21 VAL B 15 9.053 -11.972 -1.469 1.00 12.25 H new ATOM 0 HG22 VAL B 15 10.335 -10.973 -0.744 1.00 12.25 H new ATOM 0 HG23 VAL B 15 8.640 -10.741 -0.253 1.00 12.25 H new ATOM 719 N VAL B 16 10.564 -7.045 -3.227 1.00 73.13 N ATOM 720 CA VAL B 16 10.650 -6.037 -4.271 1.00 4.02 C ATOM 721 C VAL B 16 11.880 -6.312 -5.140 1.00 31.22 C ATOM 722 O VAL B 16 12.956 -6.610 -4.622 1.00 55.32 O ATOM 723 CB VAL B 16 10.658 -4.639 -3.649 1.00 64.12 C ATOM 724 CG1 VAL B 16 9.737 -4.577 -2.429 1.00 4.04 C ATOM 725 CG2 VAL B 16 12.081 -4.209 -3.285 1.00 70.41 C ATOM 0 H VAL B 16 11.463 -7.372 -2.874 1.00 73.13 H new ATOM 0 HA VAL B 16 9.776 -6.084 -4.921 1.00 4.02 H new ATOM 0 HB VAL B 16 10.277 -3.939 -4.392 1.00 64.12 H new ATOM 0 HG11 VAL B 16 9.761 -3.573 -2.006 1.00 4.04 H new ATOM 0 HG12 VAL B 16 8.718 -4.820 -2.730 1.00 4.04 H new ATOM 0 HG13 VAL B 16 10.075 -5.294 -1.681 1.00 4.04 H new ATOM 0 HG21 VAL B 16 12.058 -3.212 -2.845 1.00 70.41 H new ATOM 0 HG22 VAL B 16 12.501 -4.913 -2.567 1.00 70.41 H new ATOM 0 HG23 VAL B 16 12.698 -4.195 -4.183 1.00 70.41 H new ATOM 735 N LYS B 17 11.680 -6.204 -6.444 1.00 54.32 N ATOM 736 CA LYS B 17 12.758 -6.437 -7.390 1.00 24.12 C ATOM 737 C LYS B 17 13.399 -5.100 -7.766 1.00 42.11 C ATOM 738 O LYS B 17 12.723 -4.205 -8.272 1.00 45.32 O ATOM 739 CB LYS B 17 12.254 -7.238 -8.591 1.00 61.51 C ATOM 740 CG LYS B 17 13.282 -7.231 -9.725 1.00 62.32 C ATOM 741 CD LYS B 17 13.037 -6.061 -10.680 1.00 13.02 C ATOM 742 CE LYS B 17 13.857 -6.219 -11.962 1.00 14.33 C ATOM 743 NZ LYS B 17 15.303 -6.242 -11.653 1.00 45.21 N ATOM 0 H LYS B 17 10.786 -5.958 -6.869 1.00 54.32 H new ATOM 0 HA LYS B 17 13.538 -7.048 -6.935 1.00 24.12 H new ATOM 0 HB2 LYS B 17 12.049 -8.265 -8.288 1.00 61.51 H new ATOM 0 HB3 LYS B 17 11.313 -6.816 -8.945 1.00 61.51 H new ATOM 0 HG2 LYS B 17 14.287 -7.161 -9.309 1.00 62.32 H new ATOM 0 HG3 LYS B 17 13.229 -8.171 -10.275 1.00 62.32 H new ATOM 0 HD2 LYS B 17 11.977 -6.004 -10.927 1.00 13.02 H new ATOM 0 HD3 LYS B 17 13.300 -5.124 -10.189 1.00 13.02 H new ATOM 0 HE2 LYS B 17 13.573 -7.140 -12.471 1.00 14.33 H new ATOM 0 HE3 LYS B 17 13.638 -5.398 -12.644 1.00 14.33 H new ATOM 0 HZ1 LYS B 17 15.845 -6.333 -12.536 1.00 45.21 H new ATOM 0 HZ2 LYS B 17 15.569 -5.359 -11.172 1.00 45.21 H new ATOM 0 HZ3 LYS B 17 15.513 -7.050 -11.033 1.00 45.21 H new ATOM 756 N VAL B 18 14.694 -5.006 -7.505 1.00 25.15 N ATOM 757 CA VAL B 18 15.433 -3.792 -7.810 1.00 31.32 C ATOM 758 C VAL B 18 15.472 -3.592 -9.327 1.00 24.44 C ATOM 759 O VAL B 18 15.986 -4.440 -10.055 1.00 22.51 O ATOM 760 CB VAL B 18 16.825 -3.855 -7.179 1.00 4.11 C ATOM 761 CG1 VAL B 18 17.735 -2.763 -7.746 1.00 53.43 C ATOM 762 CG2 VAL B 18 16.741 -3.762 -5.654 1.00 63.21 C ATOM 0 H VAL B 18 15.251 -5.750 -7.086 1.00 25.15 H new ATOM 0 HA VAL B 18 14.935 -2.923 -7.380 1.00 31.32 H new ATOM 0 HB VAL B 18 17.263 -4.820 -7.432 1.00 4.11 H new ATOM 0 HG11 VAL B 18 18.718 -2.831 -7.280 1.00 53.43 H new ATOM 0 HG12 VAL B 18 17.834 -2.895 -8.823 1.00 53.43 H new ATOM 0 HG13 VAL B 18 17.302 -1.784 -7.539 1.00 53.43 H new ATOM 0 HG21 VAL B 18 17.744 -3.809 -5.231 1.00 63.21 H new ATOM 0 HG22 VAL B 18 16.272 -2.819 -5.372 1.00 63.21 H new ATOM 0 HG23 VAL B 18 16.146 -4.591 -5.271 1.00 63.21 H new ATOM 772 N LEU B 19 14.923 -2.467 -9.757 1.00 44.20 N ATOM 773 CA LEU B 19 14.889 -2.144 -11.173 1.00 73.42 C ATOM 774 C LEU B 19 16.195 -1.452 -11.566 1.00 44.14 C ATOM 775 O LEU B 19 16.904 -1.917 -12.458 1.00 45.41 O ATOM 776 CB LEU B 19 13.637 -1.331 -11.508 1.00 70.42 C ATOM 777 CG LEU B 19 12.408 -2.136 -11.935 1.00 21.34 C ATOM 778 CD1 LEU B 19 11.120 -1.477 -11.435 1.00 42.34 C ATOM 779 CD2 LEU B 19 12.393 -2.351 -13.449 1.00 31.45 C ATOM 0 H LEU B 19 14.498 -1.767 -9.150 1.00 44.20 H new ATOM 0 HA LEU B 19 14.818 -3.054 -11.769 1.00 73.42 H new ATOM 0 HB2 LEU B 19 13.371 -0.735 -10.635 1.00 70.42 H new ATOM 0 HB3 LEU B 19 13.885 -0.633 -12.307 1.00 70.42 H new ATOM 0 HG LEU B 19 12.466 -3.121 -11.471 1.00 21.34 H new ATOM 0 HD11 LEU B 19 10.262 -2.069 -11.752 1.00 42.34 H new ATOM 0 HD12 LEU B 19 11.139 -1.420 -10.347 1.00 42.34 H new ATOM 0 HD13 LEU B 19 11.041 -0.472 -11.850 1.00 42.34 H new ATOM 0 HD21 LEU B 19 11.509 -2.926 -13.726 1.00 31.45 H new ATOM 0 HD22 LEU B 19 12.370 -1.385 -13.953 1.00 31.45 H new ATOM 0 HD23 LEU B 19 13.289 -2.896 -13.748 1.00 31.45 H new ATOM 791 N GLU B 20 16.475 -0.352 -10.882 1.00 34.24 N ATOM 792 CA GLU B 20 17.684 0.409 -11.148 1.00 35.24 C ATOM 793 C GLU B 20 18.376 0.782 -9.835 1.00 33.52 C ATOM 794 O GLU B 20 17.810 1.503 -9.014 1.00 61.13 O ATOM 795 CB GLU B 20 17.375 1.655 -11.978 1.00 54.23 C ATOM 796 CG GLU B 20 16.961 2.823 -11.081 1.00 45.43 C ATOM 797 CD GLU B 20 16.467 4.008 -11.915 1.00 30.05 C ATOM 798 OE1 GLU B 20 15.595 3.835 -12.780 1.00 11.50 O ATOM 799 OE2 GLU B 20 17.021 5.139 -11.637 1.00 0.00 O ATOM 0 H GLU B 20 15.885 0.031 -10.143 1.00 34.24 H new ATOM 0 HA GLU B 20 18.363 -0.215 -11.729 1.00 35.24 H new ATOM 0 HB2 GLU B 20 18.252 1.934 -12.562 1.00 54.23 H new ATOM 0 HB3 GLU B 20 16.576 1.435 -12.687 1.00 54.23 H new ATOM 0 HG2 GLU B 20 16.174 2.501 -10.399 1.00 45.43 H new ATOM 0 HG3 GLU B 20 17.807 3.133 -10.468 1.00 45.43 H new ATOM 806 N GLU B 21 19.589 0.274 -9.678 1.00 21.20 N ATOM 807 CA GLU B 21 20.364 0.544 -8.479 1.00 4.22 C ATOM 808 C GLU B 21 20.412 2.049 -8.207 1.00 34.12 C ATOM 809 O GLU B 21 20.099 2.852 -9.084 1.00 0.43 O ATOM 810 CB GLU B 21 21.775 -0.037 -8.595 1.00 51.10 C ATOM 811 CG GLU B 21 22.582 0.694 -9.670 1.00 23.21 C ATOM 812 CD GLU B 21 24.035 0.214 -9.686 1.00 1.03 C ATOM 813 OE1 GLU B 21 24.287 -0.998 -9.756 1.00 74.24 O ATOM 814 OE2 GLU B 21 24.919 1.151 -9.621 1.00 62.42 O ATOM 0 H GLU B 21 20.055 -0.323 -10.361 1.00 21.20 H new ATOM 0 HA GLU B 21 19.874 0.057 -7.636 1.00 4.22 H new ATOM 0 HB2 GLU B 21 22.285 0.043 -7.635 1.00 51.10 H new ATOM 0 HB3 GLU B 21 21.717 -1.098 -8.838 1.00 51.10 H new ATOM 0 HG2 GLU B 21 22.129 0.526 -10.647 1.00 23.21 H new ATOM 0 HG3 GLU B 21 22.552 1.768 -9.485 1.00 23.21 H new ATOM 821 N GLY B 22 20.807 2.385 -6.987 1.00 55.14 N ATOM 822 CA GLY B 22 20.900 3.779 -6.589 1.00 34.22 C ATOM 823 C GLY B 22 22.200 4.046 -5.827 1.00 14.24 C ATOM 824 O GLY B 22 23.207 4.422 -6.425 1.00 4.22 O ATOM 0 H GLY B 22 21.066 1.716 -6.262 1.00 55.14 H new ATOM 0 HA2 GLY B 22 20.854 4.417 -7.472 1.00 34.22 H new ATOM 0 HA3 GLY B 22 20.047 4.040 -5.963 1.00 34.22 H new ATOM 828 N GLY B 23 22.135 3.842 -4.520 1.00 35.40 N ATOM 829 CA GLY B 23 23.294 4.056 -3.670 1.00 54.10 C ATOM 830 C GLY B 23 22.901 4.038 -2.192 1.00 3.20 C ATOM 831 O GLY B 23 23.295 4.921 -1.430 1.00 21.42 O ATOM 0 H GLY B 23 21.297 3.531 -4.028 1.00 35.40 H new ATOM 0 HA2 GLY B 23 24.038 3.282 -3.862 1.00 54.10 H new ATOM 0 HA3 GLY B 23 23.758 5.012 -3.915 1.00 54.10 H new ATOM 835 N GLY B 24 22.129 3.023 -1.829 1.00 41.32 N ATOM 836 CA GLY B 24 21.679 2.879 -0.455 1.00 43.40 C ATOM 837 C GLY B 24 21.039 1.508 -0.229 1.00 22.23 C ATOM 838 O GLY B 24 21.196 0.603 -1.048 1.00 51.32 O ATOM 0 H GLY B 24 21.804 2.293 -2.463 1.00 41.32 H new ATOM 0 HA2 GLY B 24 22.523 3.007 0.223 1.00 43.40 H new ATOM 0 HA3 GLY B 24 20.960 3.663 -0.220 1.00 43.40 H new ATOM 842 N THR B 25 20.333 1.397 0.886 1.00 12.11 N ATOM 843 CA THR B 25 19.669 0.151 1.230 1.00 11.12 C ATOM 844 C THR B 25 18.192 0.401 1.536 1.00 75.01 C ATOM 845 O THR B 25 17.809 1.511 1.905 1.00 74.14 O ATOM 846 CB THR B 25 20.431 -0.485 2.395 1.00 23.31 C ATOM 847 OG1 THR B 25 21.608 -1.015 1.791 1.00 41.53 O ATOM 848 CG2 THR B 25 19.717 -1.714 2.960 1.00 14.21 C ATOM 0 H THR B 25 20.206 2.149 1.563 1.00 12.11 H new ATOM 0 HA THR B 25 19.682 -0.548 0.394 1.00 11.12 H new ATOM 0 HB THR B 25 20.566 0.252 3.186 1.00 23.31 H new ATOM 0 HG1 THR B 25 22.162 -1.445 2.476 1.00 41.53 H new ATOM 0 HG21 THR B 25 20.300 -2.127 3.784 1.00 14.21 H new ATOM 0 HG22 THR B 25 18.730 -1.427 3.322 1.00 14.21 H new ATOM 0 HG23 THR B 25 19.612 -2.466 2.178 1.00 14.21 H new ATOM 856 N LEU B 26 17.400 -0.649 1.372 1.00 11.42 N ATOM 857 CA LEU B 26 15.972 -0.557 1.627 1.00 2.20 C ATOM 858 C LEU B 26 15.677 -1.055 3.043 1.00 62.03 C ATOM 859 O LEU B 26 15.266 -2.199 3.230 1.00 53.03 O ATOM 860 CB LEU B 26 15.186 -1.293 0.540 1.00 62.41 C ATOM 861 CG LEU B 26 15.793 -1.263 -0.865 1.00 2.45 C ATOM 862 CD1 LEU B 26 15.289 -2.437 -1.705 1.00 53.42 C ATOM 863 CD2 LEU B 26 15.535 0.082 -1.545 1.00 15.31 C ATOM 0 H LEU B 26 17.720 -1.568 1.066 1.00 11.42 H new ATOM 0 HA LEU B 26 15.643 0.481 1.580 1.00 2.20 H new ATOM 0 HB2 LEU B 26 15.073 -2.334 0.843 1.00 62.41 H new ATOM 0 HB3 LEU B 26 14.185 -0.865 0.491 1.00 62.41 H new ATOM 0 HG LEU B 26 16.873 -1.374 -0.773 1.00 2.45 H new ATOM 0 HD11 LEU B 26 15.736 -2.392 -2.698 1.00 53.42 H new ATOM 0 HD12 LEU B 26 15.568 -3.375 -1.224 1.00 53.42 H new ATOM 0 HD13 LEU B 26 14.204 -2.383 -1.792 1.00 53.42 H new ATOM 0 HD21 LEU B 26 15.977 0.077 -2.542 1.00 15.31 H new ATOM 0 HD22 LEU B 26 14.461 0.249 -1.625 1.00 15.31 H new ATOM 0 HD23 LEU B 26 15.983 0.881 -0.954 1.00 15.31 H new ATOM 875 N VAL B 27 15.900 -0.171 4.005 1.00 73.12 N ATOM 876 CA VAL B 27 15.663 -0.507 5.398 1.00 3.14 C ATOM 877 C VAL B 27 14.157 -0.513 5.669 1.00 60.11 C ATOM 878 O VAL B 27 13.533 0.544 5.749 1.00 63.51 O ATOM 879 CB VAL B 27 16.429 0.457 6.307 1.00 40.32 C ATOM 880 CG1 VAL B 27 16.114 0.191 7.779 1.00 35.22 C ATOM 881 CG2 VAL B 27 17.935 0.377 6.045 1.00 14.51 C ATOM 0 H VAL B 27 16.242 0.777 3.847 1.00 73.12 H new ATOM 0 HA VAL B 27 16.037 -1.507 5.617 1.00 3.14 H new ATOM 0 HB VAL B 27 16.101 1.470 6.073 1.00 40.32 H new ATOM 0 HG11 VAL B 27 16.672 0.890 8.402 1.00 35.22 H new ATOM 0 HG12 VAL B 27 15.046 0.323 7.952 1.00 35.22 H new ATOM 0 HG13 VAL B 27 16.400 -0.830 8.034 1.00 35.22 H new ATOM 0 HG21 VAL B 27 18.456 1.072 6.704 1.00 14.51 H new ATOM 0 HG22 VAL B 27 18.284 -0.637 6.238 1.00 14.51 H new ATOM 0 HG23 VAL B 27 18.138 0.640 5.007 1.00 14.51 H new ATOM 891 N CYS B 28 13.617 -1.716 5.801 1.00 41.23 N ATOM 892 CA CYS B 28 12.196 -1.873 6.060 1.00 41.02 C ATOM 893 C CYS B 28 12.024 -2.432 7.474 1.00 24.10 C ATOM 894 O CYS B 28 12.685 -3.400 7.847 1.00 44.13 O ATOM 895 CB CYS B 28 11.525 -2.761 5.010 1.00 61.01 C ATOM 896 SG CYS B 28 9.696 -2.706 5.015 1.00 73.12 S ATOM 0 H CYS B 28 14.138 -2.590 5.733 1.00 41.23 H new ATOM 0 HA CYS B 28 11.702 -0.904 5.991 1.00 41.02 H new ATOM 0 HB2 CYS B 28 11.881 -2.465 4.023 1.00 61.01 H new ATOM 0 HB3 CYS B 28 11.844 -3.791 5.168 1.00 61.01 H new ATOM 0 HG CYS B 28 9.226 -3.907 5.177 1.00 73.12 H new ATOM 901 N CYS B 29 11.134 -1.798 8.223 1.00 73.33 N ATOM 902 CA CYS B 29 10.867 -2.220 9.587 1.00 1.02 C ATOM 903 C CYS B 29 12.139 -2.012 10.412 1.00 41.22 C ATOM 904 O CYS B 29 12.364 -2.709 11.400 1.00 41.21 O ATOM 905 CB CYS B 29 10.379 -3.670 9.647 1.00 43.44 C ATOM 906 SG CYS B 29 8.752 -3.965 8.863 1.00 40.42 S ATOM 0 H CYS B 29 10.588 -0.995 7.911 1.00 73.33 H new ATOM 0 HA CYS B 29 10.061 -1.617 10.005 1.00 1.02 H new ATOM 0 HB2 CYS B 29 11.120 -4.308 9.165 1.00 43.44 H new ATOM 0 HB3 CYS B 29 10.324 -3.977 10.691 1.00 43.44 H new ATOM 0 HG CYS B 29 8.536 -5.244 8.781 1.00 40.42 H new ATOM 911 N GLY B 30 12.938 -1.049 9.974 1.00 24.03 N ATOM 912 CA GLY B 30 14.181 -0.740 10.660 1.00 71.44 C ATOM 913 C GLY B 30 15.215 -1.849 10.449 1.00 54.43 C ATOM 914 O GLY B 30 16.158 -1.980 11.227 1.00 61.11 O ATOM 0 H GLY B 30 12.749 -0.473 9.153 1.00 24.03 H new ATOM 0 HA2 GLY B 30 14.578 0.206 10.293 1.00 71.44 H new ATOM 0 HA3 GLY B 30 13.991 -0.614 11.726 1.00 71.44 H new ATOM 918 N GLU B 31 15.001 -2.619 9.391 1.00 10.40 N ATOM 919 CA GLU B 31 15.902 -3.712 9.068 1.00 52.42 C ATOM 920 C GLU B 31 16.234 -3.701 7.574 1.00 43.25 C ATOM 921 O GLU B 31 15.336 -3.729 6.734 1.00 60.44 O ATOM 922 CB GLU B 31 15.304 -5.056 9.486 1.00 32.24 C ATOM 923 CG GLU B 31 16.391 -6.129 9.597 1.00 53.51 C ATOM 924 CD GLU B 31 15.945 -7.431 8.930 1.00 42.14 C ATOM 925 OE1 GLU B 31 15.119 -7.403 8.004 1.00 31.45 O ATOM 926 OE2 GLU B 31 16.490 -8.500 9.402 1.00 62.41 O ATOM 0 H GLU B 31 14.217 -2.507 8.748 1.00 10.40 H new ATOM 0 HA GLU B 31 16.827 -3.573 9.628 1.00 52.42 H new ATOM 0 HB2 GLU B 31 14.794 -4.949 10.443 1.00 32.24 H new ATOM 0 HB3 GLU B 31 14.554 -5.367 8.758 1.00 32.24 H new ATOM 0 HG2 GLU B 31 17.309 -5.772 9.129 1.00 53.51 H new ATOM 0 HG3 GLU B 31 16.619 -6.313 10.647 1.00 53.51 H new ATOM 933 N ASP B 32 17.527 -3.659 7.290 1.00 62.35 N ATOM 934 CA ASP B 32 17.990 -3.644 5.912 1.00 52.31 C ATOM 935 C ASP B 32 17.497 -4.905 5.199 1.00 62.05 C ATOM 936 O ASP B 32 17.962 -6.007 5.487 1.00 60.24 O ATOM 937 CB ASP B 32 19.518 -3.630 5.844 1.00 25.34 C ATOM 938 CG ASP B 32 20.220 -4.519 6.873 1.00 60.23 C ATOM 939 OD1 ASP B 32 20.424 -5.720 6.645 1.00 21.33 O ATOM 940 OD2 ASP B 32 20.567 -3.922 7.962 1.00 52.21 O ATOM 0 H ASP B 32 18.269 -3.635 7.990 1.00 62.35 H new ATOM 0 HA ASP B 32 17.600 -2.745 5.435 1.00 52.31 H new ATOM 0 HB2 ASP B 32 19.825 -3.943 4.846 1.00 25.34 H new ATOM 0 HB3 ASP B 32 19.863 -2.605 5.977 1.00 25.34 H new ATOM 945 N MET B 33 16.562 -4.701 4.282 1.00 11.31 N ATOM 946 CA MET B 33 16.001 -5.808 3.526 1.00 10.45 C ATOM 947 C MET B 33 17.096 -6.780 3.084 1.00 21.13 C ATOM 948 O MET B 33 18.211 -6.366 2.772 1.00 4.31 O ATOM 949 CB MET B 33 15.271 -5.267 2.295 1.00 1.23 C ATOM 950 CG MET B 33 14.133 -6.201 1.878 1.00 2.43 C ATOM 951 SD MET B 33 12.885 -5.285 0.991 1.00 64.22 S ATOM 952 CE MET B 33 12.537 -4.001 2.181 1.00 45.13 C ATOM 0 H MET B 33 16.179 -3.786 4.046 1.00 11.31 H new ATOM 0 HA MET B 33 15.302 -6.345 4.167 1.00 10.45 H new ATOM 0 HB2 MET B 33 14.872 -4.276 2.511 1.00 1.23 H new ATOM 0 HB3 MET B 33 15.975 -5.155 1.470 1.00 1.23 H new ATOM 0 HG2 MET B 33 14.521 -7.003 1.251 1.00 2.43 H new ATOM 0 HG3 MET B 33 13.695 -6.669 2.759 1.00 2.43 H new ATOM 0 HE1 MET B 33 11.472 -3.770 2.166 1.00 45.13 H new ATOM 0 HE2 MET B 33 12.820 -4.342 3.177 1.00 45.13 H new ATOM 0 HE3 MET B 33 13.106 -3.107 1.928 1.00 45.13 H new ATOM 962 N VAL B 34 16.740 -8.056 3.072 1.00 72.24 N ATOM 963 CA VAL B 34 17.678 -9.092 2.673 1.00 41.41 C ATOM 964 C VAL B 34 17.542 -9.347 1.171 1.00 51.35 C ATOM 965 O VAL B 34 16.509 -9.042 0.578 1.00 53.13 O ATOM 966 CB VAL B 34 17.458 -10.350 3.516 1.00 0.03 C ATOM 967 CG1 VAL B 34 17.001 -9.989 4.931 1.00 75.13 C ATOM 968 CG2 VAL B 34 16.461 -11.294 2.841 1.00 3.13 C ATOM 0 H VAL B 34 15.814 -8.396 3.332 1.00 72.24 H new ATOM 0 HA VAL B 34 18.703 -8.770 2.856 1.00 41.41 H new ATOM 0 HB VAL B 34 18.412 -10.872 3.596 1.00 0.03 H new ATOM 0 HG11 VAL B 34 16.852 -10.901 5.509 1.00 75.13 H new ATOM 0 HG12 VAL B 34 17.761 -9.374 5.413 1.00 75.13 H new ATOM 0 HG13 VAL B 34 16.064 -9.434 4.880 1.00 75.13 H new ATOM 0 HG21 VAL B 34 16.322 -12.180 3.460 1.00 3.13 H new ATOM 0 HG22 VAL B 34 15.505 -10.785 2.716 1.00 3.13 H new ATOM 0 HG23 VAL B 34 16.844 -11.590 1.865 1.00 3.13 H new ATOM 978 N LYS B 35 18.599 -9.903 0.600 1.00 64.53 N ATOM 979 CA LYS B 35 18.611 -10.203 -0.823 1.00 32.33 C ATOM 980 C LYS B 35 18.068 -11.616 -1.046 1.00 31.43 C ATOM 981 O LYS B 35 18.191 -12.476 -0.176 1.00 31.33 O ATOM 982 CB LYS B 35 20.008 -9.981 -1.406 1.00 55.23 C ATOM 983 CG LYS B 35 19.929 -9.289 -2.768 1.00 70.41 C ATOM 984 CD LYS B 35 20.063 -7.772 -2.622 1.00 71.01 C ATOM 985 CE LYS B 35 21.223 -7.240 -3.465 1.00 21.51 C ATOM 986 NZ LYS B 35 22.519 -7.644 -2.877 1.00 62.33 N ATOM 0 H LYS B 35 19.454 -10.154 1.096 1.00 64.53 H new ATOM 0 HA LYS B 35 17.954 -9.520 -1.362 1.00 32.33 H new ATOM 0 HB2 LYS B 35 20.600 -9.375 -0.720 1.00 55.23 H new ATOM 0 HB3 LYS B 35 20.519 -10.938 -1.509 1.00 55.23 H new ATOM 0 HG2 LYS B 35 20.719 -9.666 -3.418 1.00 70.41 H new ATOM 0 HG3 LYS B 35 18.980 -9.529 -3.247 1.00 70.41 H new ATOM 0 HD2 LYS B 35 19.135 -7.290 -2.929 1.00 71.01 H new ATOM 0 HD3 LYS B 35 20.223 -7.517 -1.574 1.00 71.01 H new ATOM 0 HE2 LYS B 35 21.145 -7.621 -4.483 1.00 21.51 H new ATOM 0 HE3 LYS B 35 21.168 -6.153 -3.526 1.00 21.51 H new ATOM 0 HZ1 LYS B 35 23.296 -7.275 -3.462 1.00 62.33 H new ATOM 0 HZ2 LYS B 35 22.598 -7.260 -1.914 1.00 62.33 H new ATOM 0 HZ3 LYS B 35 22.576 -8.682 -2.842 1.00 62.33 H new ATOM 999 N GLN B 36 17.481 -11.812 -2.218 1.00 11.02 N ATOM 1000 CA GLN B 36 16.920 -13.107 -2.566 1.00 12.50 C ATOM 1001 C GLN B 36 17.608 -13.664 -3.813 1.00 23.54 C ATOM 1002 O GLN B 36 17.765 -14.877 -3.950 1.00 11.12 O ATOM 1003 CB GLN B 36 15.407 -13.010 -2.772 1.00 73.10 C ATOM 1004 CG GLN B 36 14.739 -12.285 -1.601 1.00 22.40 C ATOM 1005 CD GLN B 36 14.581 -13.218 -0.397 1.00 60.05 C ATOM 1006 OE1 GLN B 36 13.598 -13.925 -0.253 1.00 30.21 O ATOM 1007 NE2 GLN B 36 15.602 -13.179 0.454 1.00 52.02 N ATOM 0 H GLN B 36 17.382 -11.096 -2.938 1.00 11.02 H new ATOM 0 HA GLN B 36 17.098 -13.794 -1.739 1.00 12.50 H new ATOM 0 HB2 GLN B 36 15.196 -12.480 -3.701 1.00 73.10 H new ATOM 0 HB3 GLN B 36 14.985 -14.010 -2.873 1.00 73.10 H new ATOM 0 HG2 GLN B 36 15.335 -11.418 -1.318 1.00 22.40 H new ATOM 0 HG3 GLN B 36 13.762 -11.913 -1.908 1.00 22.40 H new ATOM 0 HE21 GLN B 36 16.394 -12.563 0.272 1.00 52.02 H new ATOM 0 HE22 GLN B 36 15.593 -13.765 1.289 1.00 52.02 H new