USER MOD reduce.3.24.130724 H: found=0, std=0, add=478, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 466 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 8 LYS NZ :NH3+ 147:sc= 0.227 (180deg=0) USER MOD Set 1.2: B 36 GLN :FLIP amide:sc= -0.904 F(o=-1.6!,f=-0.68) USER MOD Set 2.1: B 9 CYS SG : rot 119:sc= 1.29 USER MOD Set 2.2: B 12 CYS SG : rot -57:sc= 0.653 USER MOD Set 2.3: B 28 CYS SG : rot 117:sc= -0.271! USER MOD Set 2.4: B 29 CYS SG : rot -15:sc= -8.39! USER MOD Set 3.1: A 9 CYS SG : rot -19:sc= -2.78! USER MOD Set 3.2: A 12 CYS SG : rot -64:sc= 0.996 USER MOD Set 3.3: A 14 GLN : amide:sc= -5.42! C(o=-7.9!,f=-13!) USER MOD Set 3.4: A 28 CYS SG : rot -117:sc= 0.277 USER MOD Set 3.5: A 29 CYS SG : rot 111:sc= -0.954 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 149:sc= -1.04 (180deg=-1.92) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 MET CE :methyl -152:sc= -6.13! (180deg=-8.35!) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 GLN :FLIP amide:sc= -0.319 F(o=-1.4,f=-0.32) USER MOD Single : B 7 TYR OH : rot 180:sc= 0 USER MOD Single : B 14 GLN : amide:sc= -5.02! C(o=-5!,f=-5.1!) USER MOD Single : B 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 25 THR OG1 : rot 180:sc= 0 USER MOD Single : B 33 MET CE :methyl -130:sc= -0.937 (180deg=-2.56) USER MOD Single : B 35 LYS NZ :NH3+ -143:sc= 0 (180deg=-0.0574) USER MOD ----------------------------------------------------------------- ATOM 25 N GLU A 3 4.072 4.674 -2.316 1.00 54.41 N ATOM 26 CA GLU A 3 4.295 5.574 -3.434 1.00 62.44 C ATOM 27 C GLU A 3 5.693 5.357 -4.019 1.00 60.04 C ATOM 28 O GLU A 3 6.695 5.606 -3.350 1.00 40.30 O ATOM 29 CB GLU A 3 4.097 7.032 -3.015 1.00 31.40 C ATOM 30 CG GLU A 3 4.398 7.982 -4.174 1.00 43.25 C ATOM 31 CD GLU A 3 4.182 9.438 -3.760 1.00 51.40 C ATOM 32 OE1 GLU A 3 4.541 9.823 -2.637 1.00 70.22 O ATOM 33 OE2 GLU A 3 3.621 10.182 -4.652 1.00 40.44 O ATOM 0 HA GLU A 3 3.559 5.350 -4.206 1.00 62.44 H new ATOM 0 HB2 GLU A 3 3.072 7.180 -2.676 1.00 31.40 H new ATOM 0 HB3 GLU A 3 4.748 7.263 -2.172 1.00 31.40 H new ATOM 0 HG2 GLU A 3 5.427 7.843 -4.505 1.00 43.25 H new ATOM 0 HG3 GLU A 3 3.756 7.742 -5.022 1.00 43.25 H new ATOM 40 N GLY A 4 5.715 4.894 -5.260 1.00 45.43 N ATOM 41 CA GLY A 4 6.974 4.641 -5.942 1.00 15.33 C ATOM 42 C GLY A 4 7.264 3.141 -6.018 1.00 34.14 C ATOM 43 O GLY A 4 8.334 2.734 -6.468 1.00 53.23 O ATOM 0 H GLY A 4 4.882 4.687 -5.811 1.00 45.43 H new ATOM 0 HA2 GLY A 4 6.937 5.059 -6.948 1.00 15.33 H new ATOM 0 HA3 GLY A 4 7.784 5.146 -5.416 1.00 15.33 H new ATOM 47 N ASP A 5 6.292 2.359 -5.572 1.00 11.42 N ATOM 48 CA ASP A 5 6.429 0.913 -5.584 1.00 23.01 C ATOM 49 C ASP A 5 5.845 0.360 -6.885 1.00 61.34 C ATOM 50 O ASP A 5 4.897 0.922 -7.432 1.00 51.40 O ATOM 51 CB ASP A 5 5.670 0.277 -4.417 1.00 72.22 C ATOM 52 CG ASP A 5 6.413 0.287 -3.080 1.00 31.22 C ATOM 53 OD1 ASP A 5 6.986 1.403 -2.782 1.00 54.01 O ATOM 54 OD2 ASP A 5 6.444 -0.722 -2.359 1.00 54.02 O ATOM 0 H ASP A 5 5.406 2.700 -5.200 1.00 11.42 H new ATOM 0 HA ASP A 5 7.489 0.675 -5.497 1.00 23.01 H new ATOM 0 HB2 ASP A 5 4.722 0.800 -4.292 1.00 72.22 H new ATOM 0 HB3 ASP A 5 5.434 -0.755 -4.676 1.00 72.22 H new ATOM 59 N VAL A 6 6.435 -0.734 -7.344 1.00 22.14 N ATOM 60 CA VAL A 6 5.984 -1.369 -8.571 1.00 40.12 C ATOM 61 C VAL A 6 5.330 -2.711 -8.236 1.00 12.04 C ATOM 62 O VAL A 6 5.810 -3.440 -7.370 1.00 60.30 O ATOM 63 CB VAL A 6 7.152 -1.501 -9.550 1.00 64.30 C ATOM 64 CG1 VAL A 6 6.884 -2.604 -10.577 1.00 24.31 C ATOM 65 CG2 VAL A 6 7.442 -0.168 -10.242 1.00 43.20 C ATOM 0 H VAL A 6 7.221 -1.197 -6.888 1.00 22.14 H new ATOM 0 HA VAL A 6 5.230 -0.755 -9.064 1.00 40.12 H new ATOM 0 HB VAL A 6 8.037 -1.781 -8.979 1.00 64.30 H new ATOM 0 HG11 VAL A 6 7.729 -2.677 -11.261 1.00 24.31 H new ATOM 0 HG12 VAL A 6 6.750 -3.555 -10.062 1.00 24.31 H new ATOM 0 HG13 VAL A 6 5.981 -2.366 -11.140 1.00 24.31 H new ATOM 0 HG21 VAL A 6 8.277 -0.290 -10.932 1.00 43.20 H new ATOM 0 HG22 VAL A 6 6.559 0.155 -10.794 1.00 43.20 H new ATOM 0 HG23 VAL A 6 7.697 0.582 -9.494 1.00 43.20 H new ATOM 75 N TYR A 7 4.244 -2.996 -8.939 1.00 11.40 N ATOM 76 CA TYR A 7 3.519 -4.236 -8.727 1.00 11.00 C ATOM 77 C TYR A 7 3.404 -5.033 -10.028 1.00 71.12 C ATOM 78 O TYR A 7 3.177 -4.461 -11.092 1.00 73.34 O ATOM 79 CB TYR A 7 2.118 -3.832 -8.265 1.00 14.24 C ATOM 80 CG TYR A 7 1.989 -3.655 -6.751 1.00 34.23 C ATOM 81 CD1 TYR A 7 2.770 -2.724 -6.096 1.00 61.42 C ATOM 82 CD2 TYR A 7 1.092 -4.425 -6.039 1.00 73.42 C ATOM 83 CE1 TYR A 7 2.649 -2.557 -4.671 1.00 31.32 C ATOM 84 CE2 TYR A 7 0.971 -4.258 -4.614 1.00 35.31 C ATOM 85 CZ TYR A 7 1.755 -3.333 -4.000 1.00 51.13 C ATOM 86 OH TYR A 7 1.641 -3.175 -2.655 1.00 11.44 O ATOM 0 H TYR A 7 3.849 -2.388 -9.657 1.00 11.40 H new ATOM 0 HA TYR A 7 4.035 -4.862 -7.999 1.00 11.00 H new ATOM 0 HB2 TYR A 7 1.840 -2.899 -8.755 1.00 14.24 H new ATOM 0 HB3 TYR A 7 1.406 -4.589 -8.594 1.00 14.24 H new ATOM 0 HD1 TYR A 7 3.472 -2.121 -6.653 1.00 61.42 H new ATOM 0 HD2 TYR A 7 0.480 -5.153 -6.551 1.00 73.42 H new ATOM 0 HE1 TYR A 7 3.254 -1.832 -4.147 1.00 31.32 H new ATOM 0 HE2 TYR A 7 0.273 -4.855 -4.046 1.00 35.31 H new ATOM 0 HH TYR A 7 0.964 -3.794 -2.309 1.00 11.44 H new ATOM 96 N LYS A 8 3.566 -6.342 -9.899 1.00 2.21 N ATOM 97 CA LYS A 8 3.483 -7.223 -11.051 1.00 43.33 C ATOM 98 C LYS A 8 2.356 -8.236 -10.833 1.00 43.31 C ATOM 99 O LYS A 8 2.320 -8.919 -9.811 1.00 62.33 O ATOM 100 CB LYS A 8 4.842 -7.867 -11.332 1.00 41.41 C ATOM 101 CG LYS A 8 4.879 -8.481 -12.733 1.00 20.11 C ATOM 102 CD LYS A 8 6.316 -8.791 -13.158 1.00 33.11 C ATOM 103 CE LYS A 8 6.384 -9.136 -14.647 1.00 71.44 C ATOM 104 NZ LYS A 8 7.657 -9.823 -14.962 1.00 74.12 N ATOM 0 H LYS A 8 3.754 -6.813 -9.014 1.00 2.21 H new ATOM 0 HA LYS A 8 3.233 -6.655 -11.947 1.00 43.33 H new ATOM 0 HB2 LYS A 8 5.629 -7.119 -11.238 1.00 41.41 H new ATOM 0 HB3 LYS A 8 5.044 -8.638 -10.588 1.00 41.41 H new ATOM 0 HG2 LYS A 8 4.286 -9.395 -12.749 1.00 20.11 H new ATOM 0 HG3 LYS A 8 4.425 -7.794 -13.447 1.00 20.11 H new ATOM 0 HD2 LYS A 8 6.954 -7.932 -12.950 1.00 33.11 H new ATOM 0 HD3 LYS A 8 6.702 -9.624 -12.570 1.00 33.11 H new ATOM 0 HE2 LYS A 8 5.543 -9.774 -14.917 1.00 71.44 H new ATOM 0 HE3 LYS A 8 6.298 -8.226 -15.241 1.00 71.44 H new ATOM 0 HZ1 LYS A 8 7.687 -10.050 -15.976 1.00 74.12 H new ATOM 0 HZ2 LYS A 8 8.456 -9.201 -14.723 1.00 74.12 H new ATOM 0 HZ3 LYS A 8 7.724 -10.701 -14.409 1.00 74.12 H new ATOM 117 N CYS A 9 1.465 -8.299 -11.811 1.00 32.22 N ATOM 118 CA CYS A 9 0.339 -9.216 -11.740 1.00 4.24 C ATOM 119 C CYS A 9 0.873 -10.602 -11.373 1.00 21.21 C ATOM 120 O CYS A 9 0.185 -11.382 -10.716 1.00 2.34 O ATOM 121 CB CYS A 9 -0.457 -9.238 -13.045 1.00 64.32 C ATOM 122 SG CYS A 9 -1.880 -10.391 -13.059 1.00 34.45 S ATOM 0 H CYS A 9 1.499 -7.730 -12.657 1.00 32.22 H new ATOM 0 HA CYS A 9 -0.359 -8.881 -10.973 1.00 4.24 H new ATOM 0 HB2 CYS A 9 -0.822 -8.231 -13.249 1.00 64.32 H new ATOM 0 HB3 CYS A 9 0.216 -9.504 -13.860 1.00 64.32 H new ATOM 0 HG CYS A 9 -1.733 -11.273 -12.116 1.00 34.45 H new ATOM 127 N GLU A 10 2.094 -10.867 -11.813 1.00 72.13 N ATOM 128 CA GLU A 10 2.728 -12.146 -11.540 1.00 34.44 C ATOM 129 C GLU A 10 2.037 -13.260 -12.328 1.00 72.41 C ATOM 130 O GLU A 10 2.374 -14.433 -12.178 1.00 32.43 O ATOM 131 CB GLU A 10 2.721 -12.451 -10.040 1.00 45.33 C ATOM 132 CG GLU A 10 3.981 -11.906 -9.365 1.00 12.43 C ATOM 133 CD GLU A 10 5.022 -13.009 -9.171 1.00 20.41 C ATOM 134 OE1 GLU A 10 4.833 -13.899 -8.328 1.00 72.01 O ATOM 135 OE2 GLU A 10 6.058 -12.923 -9.935 1.00 11.32 O ATOM 0 H GLU A 10 2.662 -10.217 -12.357 1.00 72.13 H new ATOM 0 HA GLU A 10 3.768 -12.091 -11.863 1.00 34.44 H new ATOM 0 HB2 GLU A 10 1.837 -12.010 -9.579 1.00 45.33 H new ATOM 0 HB3 GLU A 10 2.657 -13.528 -9.884 1.00 45.33 H new ATOM 0 HG2 GLU A 10 4.404 -11.105 -9.971 1.00 12.43 H new ATOM 0 HG3 GLU A 10 3.721 -11.473 -8.399 1.00 12.43 H new ATOM 142 N LEU A 11 1.082 -12.853 -13.153 1.00 21.33 N ATOM 143 CA LEU A 11 0.341 -13.803 -13.965 1.00 21.32 C ATOM 144 C LEU A 11 0.482 -13.424 -15.441 1.00 53.11 C ATOM 145 O LEU A 11 1.356 -13.938 -16.137 1.00 25.31 O ATOM 146 CB LEU A 11 -1.111 -13.896 -13.491 1.00 24.33 C ATOM 147 CG LEU A 11 -1.364 -14.803 -12.285 1.00 33.12 C ATOM 148 CD1 LEU A 11 -2.835 -15.219 -12.212 1.00 30.01 C ATOM 149 CD2 LEU A 11 -0.427 -16.013 -12.300 1.00 4.50 C ATOM 0 H LEU A 11 0.805 -11.879 -13.276 1.00 21.33 H new ATOM 0 HA LEU A 11 0.754 -14.805 -13.851 1.00 21.32 H new ATOM 0 HB2 LEU A 11 -1.458 -12.892 -13.245 1.00 24.33 H new ATOM 0 HB3 LEU A 11 -1.722 -14.250 -14.322 1.00 24.33 H new ATOM 0 HG LEU A 11 -1.143 -14.237 -11.380 1.00 33.12 H new ATOM 0 HD11 LEU A 11 -2.988 -15.863 -11.346 1.00 30.01 H new ATOM 0 HD12 LEU A 11 -3.460 -14.331 -12.119 1.00 30.01 H new ATOM 0 HD13 LEU A 11 -3.106 -15.760 -13.119 1.00 30.01 H new ATOM 0 HD21 LEU A 11 -0.629 -16.640 -11.432 1.00 4.50 H new ATOM 0 HD22 LEU A 11 -0.592 -16.589 -13.210 1.00 4.50 H new ATOM 0 HD23 LEU A 11 0.608 -15.672 -12.269 1.00 4.50 H new ATOM 161 N CYS A 12 -0.392 -12.527 -15.875 1.00 21.31 N ATOM 162 CA CYS A 12 -0.376 -12.074 -17.255 1.00 45.12 C ATOM 163 C CYS A 12 1.006 -11.487 -17.551 1.00 40.24 C ATOM 164 O CYS A 12 1.531 -11.649 -18.652 1.00 33.30 O ATOM 165 CB CYS A 12 -1.494 -11.068 -17.533 1.00 54.30 C ATOM 166 SG CYS A 12 -1.423 -9.542 -16.526 1.00 2.05 S ATOM 0 H CYS A 12 -1.115 -12.102 -15.295 1.00 21.31 H new ATOM 0 HA CYS A 12 -0.562 -12.918 -17.920 1.00 45.12 H new ATOM 0 HB2 CYS A 12 -1.461 -10.792 -18.587 1.00 54.30 H new ATOM 0 HB3 CYS A 12 -2.453 -11.556 -17.360 1.00 54.30 H new ATOM 0 HG CYS A 12 -1.589 -9.842 -15.272 1.00 2.05 H new ATOM 171 N GLY A 13 1.556 -10.815 -16.550 1.00 72.33 N ATOM 172 CA GLY A 13 2.866 -10.204 -16.690 1.00 4.34 C ATOM 173 C GLY A 13 2.750 -8.683 -16.814 1.00 5.32 C ATOM 174 O GLY A 13 3.519 -8.056 -17.542 1.00 3.22 O ATOM 0 H GLY A 13 1.118 -10.681 -15.639 1.00 72.33 H new ATOM 0 HA2 GLY A 13 3.483 -10.456 -15.828 1.00 4.34 H new ATOM 0 HA3 GLY A 13 3.367 -10.607 -17.570 1.00 4.34 H new ATOM 178 N GLN A 14 1.784 -8.134 -16.093 1.00 62.20 N ATOM 179 CA GLN A 14 1.558 -6.698 -16.114 1.00 11.11 C ATOM 180 C GLN A 14 2.317 -6.025 -14.969 1.00 0.51 C ATOM 181 O GLN A 14 2.173 -6.413 -13.810 1.00 72.13 O ATOM 182 CB GLN A 14 0.064 -6.378 -16.045 1.00 35.04 C ATOM 183 CG GLN A 14 -0.173 -4.866 -16.038 1.00 74.32 C ATOM 184 CD GLN A 14 -1.359 -4.500 -15.143 1.00 30.53 C ATOM 185 OE1 GLN A 14 -1.215 -3.881 -14.102 1.00 10.44 O ATOM 186 NE2 GLN A 14 -2.534 -4.917 -15.604 1.00 72.54 N ATOM 0 H GLN A 14 1.149 -8.657 -15.490 1.00 62.20 H new ATOM 0 HA GLN A 14 1.937 -6.303 -17.056 1.00 11.11 H new ATOM 0 HB2 GLN A 14 -0.447 -6.826 -16.897 1.00 35.04 H new ATOM 0 HB3 GLN A 14 -0.365 -6.821 -15.147 1.00 35.04 H new ATOM 0 HG2 GLN A 14 0.724 -4.356 -15.686 1.00 74.32 H new ATOM 0 HG3 GLN A 14 -0.359 -4.519 -17.054 1.00 74.32 H new ATOM 0 HE21 GLN A 14 -2.583 -5.431 -16.484 1.00 72.54 H new ATOM 0 HE22 GLN A 14 -3.386 -4.723 -15.078 1.00 72.54 H new ATOM 195 N VAL A 15 3.110 -5.028 -15.332 1.00 52.32 N ATOM 196 CA VAL A 15 3.892 -4.296 -14.350 1.00 33.21 C ATOM 197 C VAL A 15 3.459 -2.829 -14.350 1.00 42.21 C ATOM 198 O VAL A 15 3.438 -2.184 -15.398 1.00 64.34 O ATOM 199 CB VAL A 15 5.385 -4.480 -14.629 1.00 14.35 C ATOM 200 CG1 VAL A 15 6.231 -3.855 -13.516 1.00 74.52 C ATOM 201 CG2 VAL A 15 5.730 -5.959 -14.815 1.00 54.53 C ATOM 0 H VAL A 15 3.228 -4.709 -16.294 1.00 52.32 H new ATOM 0 HA VAL A 15 3.712 -4.687 -13.349 1.00 33.21 H new ATOM 0 HB VAL A 15 5.619 -3.962 -15.559 1.00 14.35 H new ATOM 0 HG11 VAL A 15 7.288 -3.999 -13.738 1.00 74.52 H new ATOM 0 HG12 VAL A 15 6.016 -2.788 -13.451 1.00 74.52 H new ATOM 0 HG13 VAL A 15 5.991 -4.332 -12.566 1.00 74.52 H new ATOM 0 HG21 VAL A 15 6.797 -6.062 -15.012 1.00 54.53 H new ATOM 0 HG22 VAL A 15 5.474 -6.509 -13.910 1.00 54.53 H new ATOM 0 HG23 VAL A 15 5.165 -6.361 -15.656 1.00 54.53 H new ATOM 211 N VAL A 16 3.125 -2.344 -13.164 1.00 3.43 N ATOM 212 CA VAL A 16 2.695 -0.964 -13.014 1.00 1.20 C ATOM 213 C VAL A 16 3.323 -0.372 -11.750 1.00 51.13 C ATOM 214 O VAL A 16 3.823 -1.107 -10.900 1.00 43.42 O ATOM 215 CB VAL A 16 1.167 -0.890 -13.013 1.00 12.04 C ATOM 216 CG1 VAL A 16 0.600 -1.216 -14.396 1.00 42.13 C ATOM 217 CG2 VAL A 16 0.573 -1.812 -11.946 1.00 0.12 C ATOM 0 H VAL A 16 3.143 -2.882 -12.297 1.00 3.43 H new ATOM 0 HA VAL A 16 3.036 -0.364 -13.858 1.00 1.20 H new ATOM 0 HB VAL A 16 0.883 0.133 -12.767 1.00 12.04 H new ATOM 0 HG11 VAL A 16 -0.488 -1.156 -14.367 1.00 42.13 H new ATOM 0 HG12 VAL A 16 0.983 -0.501 -15.124 1.00 42.13 H new ATOM 0 HG13 VAL A 16 0.900 -2.223 -14.684 1.00 42.13 H new ATOM 0 HG21 VAL A 16 -0.514 -1.740 -11.967 1.00 0.12 H new ATOM 0 HG22 VAL A 16 0.872 -2.841 -12.147 1.00 0.12 H new ATOM 0 HG23 VAL A 16 0.937 -1.513 -10.963 1.00 0.12 H new ATOM 227 N LYS A 17 3.276 0.950 -11.668 1.00 33.45 N ATOM 228 CA LYS A 17 3.834 1.647 -10.522 1.00 11.43 C ATOM 229 C LYS A 17 2.714 2.379 -9.780 1.00 31.11 C ATOM 230 O LYS A 17 1.728 2.792 -10.388 1.00 10.52 O ATOM 231 CB LYS A 17 4.981 2.562 -10.959 1.00 21.51 C ATOM 232 CG LYS A 17 5.678 3.183 -9.747 1.00 11.24 C ATOM 233 CD LYS A 17 6.181 4.592 -10.067 1.00 12.43 C ATOM 234 CE LYS A 17 5.027 5.596 -10.083 1.00 54.21 C ATOM 235 NZ LYS A 17 4.896 6.214 -11.421 1.00 60.01 N ATOM 0 H LYS A 17 2.861 1.556 -12.376 1.00 33.45 H new ATOM 0 HA LYS A 17 4.271 0.937 -9.820 1.00 11.43 H new ATOM 0 HB2 LYS A 17 5.702 1.993 -11.546 1.00 21.51 H new ATOM 0 HB3 LYS A 17 4.596 3.351 -11.605 1.00 21.51 H new ATOM 0 HG2 LYS A 17 4.986 3.222 -8.906 1.00 11.24 H new ATOM 0 HG3 LYS A 17 6.515 2.554 -9.443 1.00 11.24 H new ATOM 0 HD2 LYS A 17 6.921 4.895 -9.326 1.00 12.43 H new ATOM 0 HD3 LYS A 17 6.681 4.592 -11.035 1.00 12.43 H new ATOM 0 HE2 LYS A 17 4.097 5.094 -9.815 1.00 54.21 H new ATOM 0 HE3 LYS A 17 5.199 6.369 -9.334 1.00 54.21 H new ATOM 0 HZ1 LYS A 17 3.899 6.449 -11.599 1.00 60.01 H new ATOM 0 HZ2 LYS A 17 5.469 7.081 -11.460 1.00 60.01 H new ATOM 0 HZ3 LYS A 17 5.228 5.546 -12.146 1.00 60.01 H new ATOM 248 N VAL A 18 2.902 2.514 -8.476 1.00 21.14 N ATOM 249 CA VAL A 18 1.919 3.188 -7.643 1.00 64.55 C ATOM 250 C VAL A 18 2.330 4.649 -7.459 1.00 42.52 C ATOM 251 O VAL A 18 2.976 4.998 -6.472 1.00 33.33 O ATOM 252 CB VAL A 18 1.755 2.441 -6.319 1.00 5.42 C ATOM 253 CG1 VAL A 18 0.905 3.249 -5.335 1.00 45.52 C ATOM 254 CG2 VAL A 18 1.160 1.050 -6.543 1.00 2.31 C ATOM 0 H VAL A 18 3.720 2.168 -7.975 1.00 21.14 H new ATOM 0 HA VAL A 18 0.942 3.184 -8.125 1.00 64.55 H new ATOM 0 HB VAL A 18 2.745 2.315 -5.882 1.00 5.42 H new ATOM 0 HG11 VAL A 18 0.804 2.695 -4.402 1.00 45.52 H new ATOM 0 HG12 VAL A 18 1.387 4.206 -5.138 1.00 45.52 H new ATOM 0 HG13 VAL A 18 -0.082 3.421 -5.763 1.00 45.52 H new ATOM 0 HG21 VAL A 18 1.054 0.541 -5.585 1.00 2.31 H new ATOM 0 HG22 VAL A 18 0.181 1.144 -7.014 1.00 2.31 H new ATOM 0 HG23 VAL A 18 1.820 0.472 -7.190 1.00 2.31 H new ATOM 264 N LEU A 19 1.939 5.468 -8.425 1.00 74.53 N ATOM 265 CA LEU A 19 2.258 6.884 -8.382 1.00 41.31 C ATOM 266 C LEU A 19 1.534 7.530 -7.199 1.00 40.40 C ATOM 267 O LEU A 19 2.112 8.345 -6.482 1.00 63.10 O ATOM 268 CB LEU A 19 1.948 7.545 -9.727 1.00 23.03 C ATOM 269 CG LEU A 19 2.405 8.998 -9.882 1.00 32.44 C ATOM 270 CD1 LEU A 19 3.926 9.110 -9.762 1.00 13.04 C ATOM 271 CD2 LEU A 19 1.886 9.598 -11.190 1.00 2.54 C ATOM 0 H LEU A 19 1.404 5.177 -9.243 1.00 74.53 H new ATOM 0 HA LEU A 19 3.326 7.028 -8.221 1.00 41.31 H new ATOM 0 HB2 LEU A 19 2.412 6.953 -10.516 1.00 23.03 H new ATOM 0 HB3 LEU A 19 0.871 7.504 -9.890 1.00 23.03 H new ATOM 0 HG LEU A 19 1.975 9.581 -9.068 1.00 32.44 H new ATOM 0 HD11 LEU A 19 4.224 10.152 -9.876 1.00 13.04 H new ATOM 0 HD12 LEU A 19 4.242 8.747 -8.784 1.00 13.04 H new ATOM 0 HD13 LEU A 19 4.398 8.511 -10.541 1.00 13.04 H new ATOM 0 HD21 LEU A 19 2.224 10.631 -11.276 1.00 2.54 H new ATOM 0 HD22 LEU A 19 2.267 9.020 -12.032 1.00 2.54 H new ATOM 0 HD23 LEU A 19 0.796 9.572 -11.195 1.00 2.54 H new ATOM 283 N GLU A 20 0.279 7.141 -7.031 1.00 72.01 N ATOM 284 CA GLU A 20 -0.531 7.672 -5.947 1.00 63.25 C ATOM 285 C GLU A 20 -1.394 6.565 -5.338 1.00 52.22 C ATOM 286 O GLU A 20 -2.223 5.971 -6.026 1.00 12.00 O ATOM 287 CB GLU A 20 -1.394 8.839 -6.428 1.00 51.44 C ATOM 288 CG GLU A 20 -2.585 9.062 -5.494 1.00 13.04 C ATOM 289 CD GLU A 20 -2.119 9.511 -4.108 1.00 21.43 C ATOM 290 OE1 GLU A 20 -0.977 9.972 -3.957 1.00 74.34 O ATOM 291 OE2 GLU A 20 -2.989 9.368 -3.167 1.00 11.11 O ATOM 0 H GLU A 20 -0.197 6.464 -7.627 1.00 72.01 H new ATOM 0 HA GLU A 20 0.136 8.052 -5.173 1.00 63.25 H new ATOM 0 HB2 GLU A 20 -0.791 9.746 -6.477 1.00 51.44 H new ATOM 0 HB3 GLU A 20 -1.752 8.639 -7.438 1.00 51.44 H new ATOM 0 HG2 GLU A 20 -3.249 9.814 -5.919 1.00 13.04 H new ATOM 0 HG3 GLU A 20 -3.161 8.141 -5.407 1.00 13.04 H new ATOM 298 N GLU A 21 -1.171 6.322 -4.055 1.00 50.34 N ATOM 299 CA GLU A 21 -1.918 5.298 -3.346 1.00 74.21 C ATOM 300 C GLU A 21 -3.392 5.695 -3.239 1.00 71.55 C ATOM 301 O GLU A 21 -3.721 6.880 -3.227 1.00 24.40 O ATOM 302 CB GLU A 21 -1.318 5.040 -1.963 1.00 20.02 C ATOM 303 CG GLU A 21 -0.254 3.942 -2.022 1.00 51.31 C ATOM 304 CD GLU A 21 0.413 3.751 -0.658 1.00 62.41 C ATOM 305 OE1 GLU A 21 1.379 4.566 -0.405 1.00 21.24 O ATOM 306 OE2 GLU A 21 0.014 2.860 0.107 1.00 33.20 O ATOM 0 H GLU A 21 -0.483 6.817 -3.488 1.00 50.34 H new ATOM 0 HA GLU A 21 -1.852 4.369 -3.913 1.00 74.21 H new ATOM 0 HB2 GLU A 21 -0.876 5.959 -1.577 1.00 20.02 H new ATOM 0 HB3 GLU A 21 -2.107 4.750 -1.269 1.00 20.02 H new ATOM 0 HG2 GLU A 21 -0.710 3.005 -2.342 1.00 51.31 H new ATOM 0 HG3 GLU A 21 0.499 4.200 -2.766 1.00 51.31 H new ATOM 313 N GLY A 22 -4.241 4.679 -3.165 1.00 5.41 N ATOM 314 CA GLY A 22 -5.672 4.907 -3.060 1.00 12.21 C ATOM 315 C GLY A 22 -6.311 3.931 -2.069 1.00 40.44 C ATOM 316 O GLY A 22 -5.622 3.102 -1.477 1.00 3.42 O ATOM 0 H GLY A 22 -3.965 3.697 -3.176 1.00 5.41 H new ATOM 0 HA2 GLY A 22 -5.858 5.932 -2.738 1.00 12.21 H new ATOM 0 HA3 GLY A 22 -6.135 4.792 -4.040 1.00 12.21 H new ATOM 320 N GLY A 23 -7.621 4.063 -1.919 1.00 41.44 N ATOM 321 CA GLY A 23 -8.360 3.204 -1.010 1.00 55.22 C ATOM 322 C GLY A 23 -8.928 1.989 -1.745 1.00 73.02 C ATOM 323 O GLY A 23 -10.108 1.670 -1.607 1.00 41.41 O ATOM 0 H GLY A 23 -8.189 4.752 -2.412 1.00 41.44 H new ATOM 0 HA2 GLY A 23 -7.705 2.873 -0.204 1.00 55.22 H new ATOM 0 HA3 GLY A 23 -9.172 3.768 -0.550 1.00 55.22 H new ATOM 327 N GLY A 24 -8.062 1.342 -2.512 1.00 4.14 N ATOM 328 CA GLY A 24 -8.462 0.169 -3.269 1.00 34.53 C ATOM 329 C GLY A 24 -7.249 -0.696 -3.621 1.00 53.22 C ATOM 330 O GLY A 24 -6.137 -0.188 -3.752 1.00 41.03 O ATOM 0 H GLY A 24 -7.084 1.609 -2.625 1.00 4.14 H new ATOM 0 HA2 GLY A 24 -9.175 -0.417 -2.689 1.00 34.53 H new ATOM 0 HA3 GLY A 24 -8.971 0.477 -4.182 1.00 34.53 H new ATOM 334 N THR A 25 -7.506 -1.988 -3.765 1.00 50.42 N ATOM 335 CA THR A 25 -6.450 -2.928 -4.101 1.00 1.33 C ATOM 336 C THR A 25 -6.370 -3.121 -5.616 1.00 41.41 C ATOM 337 O THR A 25 -7.389 -3.098 -6.304 1.00 41.31 O ATOM 338 CB THR A 25 -6.713 -4.227 -3.336 1.00 13.04 C ATOM 339 OG1 THR A 25 -5.548 -5.011 -3.574 1.00 20.04 O ATOM 340 CG2 THR A 25 -7.847 -5.048 -3.951 1.00 34.44 C ATOM 0 H THR A 25 -8.430 -2.406 -3.655 1.00 50.42 H new ATOM 0 HA THR A 25 -5.473 -2.549 -3.801 1.00 1.33 H new ATOM 0 HB THR A 25 -6.954 -3.996 -2.298 1.00 13.04 H new ATOM 0 HG1 THR A 25 -5.633 -5.871 -3.112 1.00 20.04 H new ATOM 0 HG21 THR A 25 -7.993 -5.959 -3.371 1.00 34.44 H new ATOM 0 HG22 THR A 25 -8.766 -4.462 -3.943 1.00 34.44 H new ATOM 0 HG23 THR A 25 -7.592 -5.309 -4.978 1.00 34.44 H new ATOM 348 N LEU A 26 -5.147 -3.308 -6.093 1.00 1.13 N ATOM 349 CA LEU A 26 -4.920 -3.504 -7.514 1.00 24.22 C ATOM 350 C LEU A 26 -5.147 -4.977 -7.863 1.00 3.12 C ATOM 351 O LEU A 26 -4.369 -5.841 -7.462 1.00 45.21 O ATOM 352 CB LEU A 26 -3.538 -2.984 -7.913 1.00 60.51 C ATOM 353 CG LEU A 26 -3.121 -1.647 -7.297 1.00 31.12 C ATOM 354 CD1 LEU A 26 -1.655 -1.336 -7.602 1.00 42.24 C ATOM 355 CD2 LEU A 26 -4.052 -0.520 -7.750 1.00 21.41 C ATOM 0 H LEU A 26 -4.304 -3.328 -5.520 1.00 1.13 H new ATOM 0 HA LEU A 26 -5.634 -2.923 -8.098 1.00 24.22 H new ATOM 0 HB2 LEU A 26 -2.796 -3.735 -7.639 1.00 60.51 H new ATOM 0 HB3 LEU A 26 -3.508 -2.887 -8.998 1.00 60.51 H new ATOM 0 HG LEU A 26 -3.215 -1.726 -6.214 1.00 31.12 H new ATOM 0 HD11 LEU A 26 -1.385 -0.380 -7.153 1.00 42.24 H new ATOM 0 HD12 LEU A 26 -1.023 -2.123 -7.190 1.00 42.24 H new ATOM 0 HD13 LEU A 26 -1.511 -1.283 -8.681 1.00 42.24 H new ATOM 0 HD21 LEU A 26 -3.733 0.419 -7.298 1.00 21.41 H new ATOM 0 HD22 LEU A 26 -4.014 -0.431 -8.836 1.00 21.41 H new ATOM 0 HD23 LEU A 26 -5.073 -0.744 -7.440 1.00 21.41 H new ATOM 367 N VAL A 27 -6.217 -5.217 -8.606 1.00 41.34 N ATOM 368 CA VAL A 27 -6.557 -6.570 -9.013 1.00 60.45 C ATOM 369 C VAL A 27 -6.267 -6.736 -10.507 1.00 73.32 C ATOM 370 O VAL A 27 -6.357 -5.776 -11.271 1.00 63.31 O ATOM 371 CB VAL A 27 -8.010 -6.877 -8.650 1.00 32.41 C ATOM 372 CG1 VAL A 27 -8.657 -7.788 -9.695 1.00 51.41 C ATOM 373 CG2 VAL A 27 -8.107 -7.492 -7.252 1.00 20.55 C ATOM 0 H VAL A 27 -6.860 -4.498 -8.937 1.00 41.34 H new ATOM 0 HA VAL A 27 -5.943 -7.295 -8.479 1.00 60.45 H new ATOM 0 HB VAL A 27 -8.559 -5.935 -8.642 1.00 32.41 H new ATOM 0 HG11 VAL A 27 -9.690 -7.990 -9.412 1.00 51.41 H new ATOM 0 HG12 VAL A 27 -8.637 -7.297 -10.668 1.00 51.41 H new ATOM 0 HG13 VAL A 27 -8.106 -8.727 -9.751 1.00 51.41 H new ATOM 0 HG21 VAL A 27 -9.151 -7.701 -7.018 1.00 20.55 H new ATOM 0 HG22 VAL A 27 -7.536 -8.420 -7.222 1.00 20.55 H new ATOM 0 HG23 VAL A 27 -7.704 -6.794 -6.519 1.00 20.55 H new ATOM 383 N CYS A 28 -5.924 -7.961 -10.878 1.00 15.12 N ATOM 384 CA CYS A 28 -5.621 -8.265 -12.266 1.00 24.32 C ATOM 385 C CYS A 28 -5.786 -9.771 -12.475 1.00 22.43 C ATOM 386 O CYS A 28 -5.315 -10.570 -11.665 1.00 71.34 O ATOM 387 CB CYS A 28 -4.221 -7.785 -12.658 1.00 32.34 C ATOM 388 SG CYS A 28 -3.897 -7.753 -14.458 1.00 23.21 S ATOM 0 H CYS A 28 -5.849 -8.754 -10.241 1.00 15.12 H new ATOM 0 HA CYS A 28 -6.313 -7.731 -12.917 1.00 24.32 H new ATOM 0 HB2 CYS A 28 -4.071 -6.782 -12.258 1.00 32.34 H new ATOM 0 HB3 CYS A 28 -3.484 -8.432 -12.182 1.00 32.34 H new ATOM 0 HG CYS A 28 -2.942 -8.588 -14.742 1.00 23.21 H new ATOM 393 N CYS A 29 -6.456 -10.116 -13.565 1.00 1.04 N ATOM 394 CA CYS A 29 -6.689 -11.513 -13.891 1.00 2.12 C ATOM 395 C CYS A 29 -7.434 -12.160 -12.722 1.00 34.45 C ATOM 396 O CYS A 29 -7.020 -13.203 -12.218 1.00 73.31 O ATOM 397 CB CYS A 29 -5.384 -12.245 -14.211 1.00 44.42 C ATOM 398 SG CYS A 29 -4.436 -11.547 -15.613 1.00 33.13 S ATOM 0 H CYS A 29 -6.845 -9.452 -14.234 1.00 1.04 H new ATOM 0 HA CYS A 29 -7.298 -11.582 -14.793 1.00 2.12 H new ATOM 0 HB2 CYS A 29 -4.752 -12.236 -13.323 1.00 44.42 H new ATOM 0 HB3 CYS A 29 -5.613 -13.288 -14.429 1.00 44.42 H new ATOM 0 HG CYS A 29 -3.343 -11.001 -15.169 1.00 33.13 H new ATOM 403 N GLY A 30 -8.522 -11.515 -12.324 1.00 64.44 N ATOM 404 CA GLY A 30 -9.328 -12.015 -11.225 1.00 33.55 C ATOM 405 C GLY A 30 -8.458 -12.340 -10.009 1.00 1.13 C ATOM 406 O GLY A 30 -8.818 -13.185 -9.191 1.00 64.44 O ATOM 0 H GLY A 30 -8.863 -10.650 -12.744 1.00 64.44 H new ATOM 0 HA2 GLY A 30 -10.078 -11.272 -10.952 1.00 33.55 H new ATOM 0 HA3 GLY A 30 -9.866 -12.909 -11.541 1.00 33.55 H new ATOM 410 N GLU A 31 -7.329 -11.651 -9.929 1.00 11.21 N ATOM 411 CA GLU A 31 -6.404 -11.855 -8.826 1.00 54.25 C ATOM 412 C GLU A 31 -5.991 -10.511 -8.225 1.00 2.40 C ATOM 413 O GLU A 31 -6.449 -9.460 -8.670 1.00 10.11 O ATOM 414 CB GLU A 31 -5.180 -12.652 -9.279 1.00 71.35 C ATOM 415 CG GLU A 31 -3.932 -11.768 -9.319 1.00 13.02 C ATOM 416 CD GLU A 31 -2.896 -12.323 -10.298 1.00 50.11 C ATOM 417 OE1 GLU A 31 -3.232 -12.258 -11.542 1.00 20.44 O ATOM 418 OE2 GLU A 31 -1.830 -12.791 -9.873 1.00 63.32 O ATOM 0 H GLU A 31 -7.034 -10.951 -10.610 1.00 11.21 H new ATOM 0 HA GLU A 31 -6.910 -12.436 -8.055 1.00 54.25 H new ATOM 0 HB2 GLU A 31 -5.015 -13.489 -8.600 1.00 71.35 H new ATOM 0 HB3 GLU A 31 -5.362 -13.074 -10.267 1.00 71.35 H new ATOM 0 HG2 GLU A 31 -4.209 -10.756 -9.613 1.00 13.02 H new ATOM 0 HG3 GLU A 31 -3.497 -11.703 -8.322 1.00 13.02 H new ATOM 425 N ASP A 32 -5.128 -10.587 -7.222 1.00 35.24 N ATOM 426 CA ASP A 32 -4.648 -9.390 -6.554 1.00 44.10 C ATOM 427 C ASP A 32 -3.177 -9.167 -6.912 1.00 42.43 C ATOM 428 O ASP A 32 -2.296 -9.834 -6.374 1.00 0.32 O ATOM 429 CB ASP A 32 -4.748 -9.528 -5.034 1.00 14.01 C ATOM 430 CG ASP A 32 -4.278 -10.873 -4.475 1.00 0.43 C ATOM 431 OD1 ASP A 32 -5.051 -11.872 -4.734 1.00 4.23 O ATOM 432 OD2 ASP A 32 -3.225 -10.960 -3.824 1.00 73.51 O ATOM 0 H ASP A 32 -4.749 -11.460 -6.856 1.00 35.24 H new ATOM 0 HA ASP A 32 -5.264 -8.552 -6.881 1.00 44.10 H new ATOM 0 HB2 ASP A 32 -4.160 -8.734 -4.573 1.00 14.01 H new ATOM 0 HB3 ASP A 32 -5.785 -9.370 -4.737 1.00 14.01 H new ATOM 437 N MET A 33 -2.959 -8.226 -7.820 1.00 11.12 N ATOM 438 CA MET A 33 -1.610 -7.907 -8.256 1.00 3.22 C ATOM 439 C MET A 33 -0.609 -8.069 -7.109 1.00 74.55 C ATOM 440 O MET A 33 -0.959 -7.884 -5.945 1.00 14.24 O ATOM 441 CB MET A 33 -1.567 -6.466 -8.769 1.00 54.44 C ATOM 442 CG MET A 33 -1.860 -6.410 -10.271 1.00 32.14 C ATOM 443 SD MET A 33 -0.890 -5.121 -11.034 1.00 71.24 S ATOM 444 CE MET A 33 -1.657 -3.683 -10.306 1.00 71.24 C ATOM 0 H MET A 33 -3.693 -7.675 -8.265 1.00 11.12 H new ATOM 0 HA MET A 33 -1.335 -8.596 -9.054 1.00 3.22 H new ATOM 0 HB2 MET A 33 -2.297 -5.862 -8.230 1.00 54.44 H new ATOM 0 HB3 MET A 33 -0.586 -6.034 -8.570 1.00 54.44 H new ATOM 0 HG2 MET A 33 -1.629 -7.371 -10.731 1.00 32.14 H new ATOM 0 HG3 MET A 33 -2.921 -6.224 -10.436 1.00 32.14 H new ATOM 0 HE1 MET A 33 -1.557 -2.835 -10.983 1.00 71.24 H new ATOM 0 HE2 MET A 33 -2.714 -3.884 -10.130 1.00 71.24 H new ATOM 0 HE3 MET A 33 -1.169 -3.451 -9.359 1.00 71.24 H new ATOM 454 N VAL A 34 0.614 -8.415 -7.480 1.00 45.51 N ATOM 455 CA VAL A 34 1.668 -8.605 -6.497 1.00 43.00 C ATOM 456 C VAL A 34 2.575 -7.373 -6.483 1.00 43.42 C ATOM 457 O VAL A 34 2.545 -6.565 -7.410 1.00 53.52 O ATOM 458 CB VAL A 34 2.425 -9.902 -6.787 1.00 25.34 C ATOM 459 CG1 VAL A 34 3.374 -10.252 -5.637 1.00 75.34 C ATOM 460 CG2 VAL A 34 1.457 -11.052 -7.067 1.00 74.24 C ATOM 0 H VAL A 34 0.899 -8.569 -8.447 1.00 45.51 H new ATOM 0 HA VAL A 34 1.245 -8.708 -5.498 1.00 43.00 H new ATOM 0 HB VAL A 34 3.026 -9.745 -7.683 1.00 25.34 H new ATOM 0 HG11 VAL A 34 3.900 -11.178 -5.868 1.00 75.34 H new ATOM 0 HG12 VAL A 34 4.097 -9.447 -5.504 1.00 75.34 H new ATOM 0 HG13 VAL A 34 2.801 -10.380 -4.719 1.00 75.34 H new ATOM 0 HG21 VAL A 34 2.022 -11.962 -7.270 1.00 74.24 H new ATOM 0 HG22 VAL A 34 0.817 -11.208 -6.199 1.00 74.24 H new ATOM 0 HG23 VAL A 34 0.841 -10.807 -7.932 1.00 74.24 H new ATOM 470 N LYS A 35 3.362 -7.268 -5.422 1.00 31.32 N ATOM 471 CA LYS A 35 4.276 -6.149 -5.275 1.00 55.13 C ATOM 472 C LYS A 35 5.716 -6.666 -5.291 1.00 34.22 C ATOM 473 O LYS A 35 6.014 -7.698 -4.691 1.00 5.41 O ATOM 474 CB LYS A 35 3.929 -5.333 -4.028 1.00 51.23 C ATOM 475 CG LYS A 35 4.729 -5.816 -2.817 1.00 34.42 C ATOM 476 CD LYS A 35 6.002 -4.988 -2.635 1.00 13.41 C ATOM 477 CE LYS A 35 5.706 -3.683 -1.894 1.00 14.33 C ATOM 478 NZ LYS A 35 6.575 -3.555 -0.703 1.00 3.11 N ATOM 0 H LYS A 35 3.385 -7.941 -4.655 1.00 31.32 H new ATOM 0 HA LYS A 35 4.174 -5.462 -6.115 1.00 55.13 H new ATOM 0 HB2 LYS A 35 4.138 -4.279 -4.209 1.00 51.23 H new ATOM 0 HB3 LYS A 35 2.862 -5.416 -3.820 1.00 51.23 H new ATOM 0 HG2 LYS A 35 4.114 -5.747 -1.920 1.00 34.42 H new ATOM 0 HG3 LYS A 35 4.989 -6.867 -2.944 1.00 34.42 H new ATOM 0 HD2 LYS A 35 6.740 -5.567 -2.079 1.00 13.41 H new ATOM 0 HD3 LYS A 35 6.438 -4.766 -3.609 1.00 13.41 H new ATOM 0 HE2 LYS A 35 5.865 -2.835 -2.560 1.00 14.33 H new ATOM 0 HE3 LYS A 35 4.659 -3.659 -1.592 1.00 14.33 H new ATOM 0 HZ1 LYS A 35 6.361 -2.664 -0.211 1.00 3.11 H new ATOM 0 HZ2 LYS A 35 6.403 -4.355 -0.060 1.00 3.11 H new ATOM 0 HZ3 LYS A 35 7.572 -3.557 -0.999 1.00 3.11 H new ATOM 491 N GLN A 36 6.569 -5.925 -5.983 1.00 24.42 N ATOM 492 CA GLN A 36 7.970 -6.296 -6.084 1.00 72.32 C ATOM 493 C GLN A 36 8.726 -5.868 -4.825 1.00 34.23 C ATOM 494 O GLN A 36 9.508 -4.919 -4.859 1.00 24.22 O ATOM 495 CB GLN A 36 8.608 -5.694 -7.338 1.00 32.40 C ATOM 496 CG GLN A 36 7.649 -5.763 -8.528 1.00 32.32 C ATOM 497 CD GLN A 36 7.580 -7.183 -9.095 1.00 52.12 C ATOM 498 OE1 GLN A 36 6.452 -7.826 -8.804 1.00 62.34 O flip ATOM 499 NE2 GLN A 36 8.489 -7.661 -9.752 1.00 64.14 N flip ATOM 0 H GLN A 36 6.317 -5.070 -6.479 1.00 24.42 H new ATOM 0 HA GLN A 36 8.032 -7.381 -6.169 1.00 72.32 H new ATOM 0 HB2 GLN A 36 8.883 -4.657 -7.148 1.00 32.40 H new ATOM 0 HB3 GLN A 36 9.527 -6.229 -7.576 1.00 32.40 H new ATOM 0 HG2 GLN A 36 6.654 -5.443 -8.217 1.00 32.32 H new ATOM 0 HG3 GLN A 36 7.978 -5.073 -9.305 1.00 32.32 H new ATOM 0 HE21 GLN A 36 9.328 -7.111 -9.938 1.00 64.14 H new ATOM 0 HE22 GLN A 36 8.411 -8.611 -10.116 1.00 64.14 H new ATOM 548 N GLY B 4 3.976 2.400 -20.904 1.00 63.53 N ATOM 549 CA GLY B 4 4.267 3.801 -20.654 1.00 65.22 C ATOM 550 C GLY B 4 2.979 4.606 -20.477 1.00 75.44 C ATOM 551 O GLY B 4 3.002 5.835 -20.500 1.00 5.45 O ATOM 0 HA2 GLY B 4 4.884 3.894 -19.760 1.00 65.22 H new ATOM 0 HA3 GLY B 4 4.844 4.210 -21.483 1.00 65.22 H new ATOM 555 N ASP B 5 1.883 3.879 -20.306 1.00 51.14 N ATOM 556 CA ASP B 5 0.587 4.511 -20.127 1.00 22.21 C ATOM 557 C ASP B 5 0.291 4.640 -18.631 1.00 22.01 C ATOM 558 O ASP B 5 0.640 3.760 -17.847 1.00 22.22 O ATOM 559 CB ASP B 5 -0.526 3.672 -20.758 1.00 74.21 C ATOM 560 CG ASP B 5 -0.641 3.790 -22.279 1.00 54.21 C ATOM 561 OD1 ASP B 5 0.211 4.403 -22.939 1.00 1.00 O ATOM 562 OD2 ASP B 5 -1.675 3.213 -22.794 1.00 64.01 O ATOM 0 H ASP B 5 1.867 2.859 -20.288 1.00 51.14 H new ATOM 0 HA ASP B 5 0.618 5.489 -20.608 1.00 22.21 H new ATOM 0 HB2 ASP B 5 -0.362 2.626 -20.501 1.00 74.21 H new ATOM 0 HB3 ASP B 5 -1.477 3.964 -20.313 1.00 74.21 H new ATOM 567 N VAL B 6 -0.351 5.746 -18.282 1.00 23.43 N ATOM 568 CA VAL B 6 -0.697 6.003 -16.894 1.00 20.44 C ATOM 569 C VAL B 6 -2.196 5.764 -16.694 1.00 64.24 C ATOM 570 O VAL B 6 -3.005 6.140 -17.540 1.00 13.40 O ATOM 571 CB VAL B 6 -0.258 7.413 -16.497 1.00 3.01 C ATOM 572 CG1 VAL B 6 -0.984 7.878 -15.232 1.00 74.24 C ATOM 573 CG2 VAL B 6 1.259 7.484 -16.315 1.00 51.32 C ATOM 0 H VAL B 6 -0.640 6.473 -18.936 1.00 23.43 H new ATOM 0 HA VAL B 6 -0.167 5.315 -16.235 1.00 20.44 H new ATOM 0 HB VAL B 6 -0.530 8.089 -17.308 1.00 3.01 H new ATOM 0 HG11 VAL B 6 -0.653 8.884 -14.972 1.00 74.24 H new ATOM 0 HG12 VAL B 6 -2.059 7.884 -15.411 1.00 74.24 H new ATOM 0 HG13 VAL B 6 -0.757 7.198 -14.411 1.00 74.24 H new ATOM 0 HG21 VAL B 6 1.545 8.497 -16.033 1.00 51.32 H new ATOM 0 HG22 VAL B 6 1.564 6.790 -15.532 1.00 51.32 H new ATOM 0 HG23 VAL B 6 1.751 7.216 -17.250 1.00 51.32 H new ATOM 583 N TYR B 7 -2.519 5.140 -15.572 1.00 32.30 N ATOM 584 CA TYR B 7 -3.905 4.847 -15.251 1.00 21.44 C ATOM 585 C TYR B 7 -4.296 5.452 -13.901 1.00 5.55 C ATOM 586 O TYR B 7 -3.602 5.254 -12.905 1.00 14.43 O ATOM 587 CB TYR B 7 -4.004 3.323 -15.160 1.00 33.50 C ATOM 588 CG TYR B 7 -4.215 2.632 -16.509 1.00 40.13 C ATOM 589 CD1 TYR B 7 -3.224 2.673 -17.468 1.00 4.20 C ATOM 590 CD2 TYR B 7 -5.397 1.968 -16.767 1.00 33.22 C ATOM 591 CE1 TYR B 7 -3.422 2.022 -18.737 1.00 20.00 C ATOM 592 CE2 TYR B 7 -5.596 1.317 -18.037 1.00 0.24 C ATOM 593 CZ TYR B 7 -4.598 1.376 -18.959 1.00 2.22 C ATOM 594 OH TYR B 7 -4.786 0.762 -20.158 1.00 3.21 O ATOM 0 H TYR B 7 -1.844 4.829 -14.873 1.00 32.30 H new ATOM 0 HA TYR B 7 -4.570 5.265 -16.007 1.00 21.44 H new ATOM 0 HB2 TYR B 7 -3.093 2.936 -14.704 1.00 33.50 H new ATOM 0 HB3 TYR B 7 -4.828 3.062 -14.496 1.00 33.50 H new ATOM 0 HD1 TYR B 7 -2.299 3.194 -17.267 1.00 4.20 H new ATOM 0 HD2 TYR B 7 -6.173 1.936 -16.017 1.00 33.22 H new ATOM 0 HE1 TYR B 7 -2.654 2.046 -19.496 1.00 20.00 H new ATOM 0 HE2 TYR B 7 -6.516 0.794 -18.252 1.00 0.24 H new ATOM 0 HH TYR B 7 -5.671 0.341 -20.175 1.00 3.21 H new ATOM 604 N LYS B 8 -5.404 6.178 -13.913 1.00 23.15 N ATOM 605 CA LYS B 8 -5.894 6.814 -12.701 1.00 55.25 C ATOM 606 C LYS B 8 -7.364 6.442 -12.495 1.00 75.11 C ATOM 607 O LYS B 8 -8.083 6.181 -13.458 1.00 71.21 O ATOM 608 CB LYS B 8 -5.643 8.323 -12.748 1.00 64.51 C ATOM 609 CG LYS B 8 -6.334 9.030 -11.582 1.00 13.31 C ATOM 610 CD LYS B 8 -6.372 10.544 -11.803 1.00 24.01 C ATOM 611 CE LYS B 8 -7.802 11.028 -12.048 1.00 21.42 C ATOM 612 NZ LYS B 8 -7.982 11.415 -13.465 1.00 32.43 N ATOM 0 H LYS B 8 -5.976 6.340 -14.742 1.00 23.15 H new ATOM 0 HA LYS B 8 -5.346 6.450 -11.832 1.00 55.25 H new ATOM 0 HB2 LYS B 8 -4.571 8.518 -12.713 1.00 64.51 H new ATOM 0 HB3 LYS B 8 -6.010 8.727 -13.692 1.00 64.51 H new ATOM 0 HG2 LYS B 8 -7.349 8.649 -11.472 1.00 13.31 H new ATOM 0 HG3 LYS B 8 -5.808 8.808 -10.654 1.00 13.31 H new ATOM 0 HD2 LYS B 8 -5.957 11.052 -10.933 1.00 24.01 H new ATOM 0 HD3 LYS B 8 -5.745 10.806 -12.655 1.00 24.01 H new ATOM 0 HE2 LYS B 8 -8.509 10.240 -11.787 1.00 21.42 H new ATOM 0 HE3 LYS B 8 -8.020 11.878 -11.402 1.00 21.42 H new ATOM 0 HZ1 LYS B 8 -8.956 11.204 -13.761 1.00 32.43 H new ATOM 0 HZ2 LYS B 8 -7.800 12.433 -13.573 1.00 32.43 H new ATOM 0 HZ3 LYS B 8 -7.316 10.880 -14.058 1.00 32.43 H new ATOM 625 N CYS B 9 -7.767 6.431 -11.233 1.00 71.41 N ATOM 626 CA CYS B 9 -9.138 6.096 -10.888 1.00 73.22 C ATOM 627 C CYS B 9 -9.919 7.398 -10.699 1.00 64.14 C ATOM 628 O CYS B 9 -9.328 8.475 -10.627 1.00 22.24 O ATOM 629 CB CYS B 9 -9.207 5.204 -9.647 1.00 0.04 C ATOM 630 SG CYS B 9 -10.850 4.460 -9.326 1.00 61.45 S ATOM 0 H CYS B 9 -7.168 6.649 -10.437 1.00 71.41 H new ATOM 0 HA CYS B 9 -9.588 5.518 -11.696 1.00 73.22 H new ATOM 0 HB2 CYS B 9 -8.475 4.403 -9.751 1.00 0.04 H new ATOM 0 HB3 CYS B 9 -8.914 5.792 -8.777 1.00 0.04 H new ATOM 0 HG CYS B 9 -10.753 3.164 -9.355 1.00 61.45 H new ATOM 635 N GLU B 10 -11.233 7.258 -10.625 1.00 71.54 N ATOM 636 CA GLU B 10 -12.101 8.410 -10.447 1.00 22.51 C ATOM 637 C GLU B 10 -12.746 8.378 -9.059 1.00 42.53 C ATOM 638 O GLU B 10 -13.477 9.296 -8.690 1.00 2.34 O ATOM 639 CB GLU B 10 -13.164 8.471 -11.544 1.00 40.34 C ATOM 640 CG GLU B 10 -12.519 8.586 -12.927 1.00 45.10 C ATOM 641 CD GLU B 10 -11.856 9.953 -13.111 1.00 63.01 C ATOM 642 OE1 GLU B 10 -12.552 10.976 -13.172 1.00 60.13 O ATOM 643 OE2 GLU B 10 -10.568 9.927 -13.190 1.00 51.21 O ATOM 0 H GLU B 10 -11.719 6.363 -10.685 1.00 71.54 H new ATOM 0 HA GLU B 10 -11.495 9.313 -10.525 1.00 22.51 H new ATOM 0 HB2 GLU B 10 -13.786 7.577 -11.502 1.00 40.34 H new ATOM 0 HB3 GLU B 10 -13.820 9.324 -11.373 1.00 40.34 H new ATOM 0 HG2 GLU B 10 -11.777 7.798 -13.053 1.00 45.10 H new ATOM 0 HG3 GLU B 10 -13.275 8.438 -13.698 1.00 45.10 H new ATOM 650 N LEU B 11 -12.452 7.313 -8.329 1.00 72.44 N ATOM 651 CA LEU B 11 -12.994 7.149 -6.991 1.00 55.40 C ATOM 652 C LEU B 11 -11.854 7.212 -5.972 1.00 73.34 C ATOM 653 O LEU B 11 -11.675 8.225 -5.297 1.00 74.34 O ATOM 654 CB LEU B 11 -13.828 5.869 -6.903 1.00 54.12 C ATOM 655 CG LEU B 11 -14.169 5.199 -8.235 1.00 71.03 C ATOM 656 CD1 LEU B 11 -14.543 3.730 -8.028 1.00 73.25 C ATOM 657 CD2 LEU B 11 -15.263 5.971 -8.975 1.00 71.43 C ATOM 0 H LEU B 11 -11.845 6.554 -8.639 1.00 72.44 H new ATOM 0 HA LEU B 11 -13.678 7.964 -6.755 1.00 55.40 H new ATOM 0 HB2 LEU B 11 -13.290 5.150 -6.284 1.00 54.12 H new ATOM 0 HB3 LEU B 11 -14.759 6.100 -6.386 1.00 54.12 H new ATOM 0 HG LEU B 11 -13.280 5.220 -8.865 1.00 71.03 H new ATOM 0 HD11 LEU B 11 -14.781 3.276 -8.990 1.00 73.25 H new ATOM 0 HD12 LEU B 11 -13.704 3.201 -7.575 1.00 73.25 H new ATOM 0 HD13 LEU B 11 -15.410 3.664 -7.371 1.00 73.25 H new ATOM 0 HD21 LEU B 11 -15.485 5.472 -9.918 1.00 71.43 H new ATOM 0 HD22 LEU B 11 -16.163 6.005 -8.361 1.00 71.43 H new ATOM 0 HD23 LEU B 11 -14.921 6.987 -9.173 1.00 71.43 H new ATOM 669 N CYS B 12 -11.113 6.116 -5.895 1.00 11.04 N ATOM 670 CA CYS B 12 -9.995 6.034 -4.970 1.00 20.22 C ATOM 671 C CYS B 12 -8.990 7.129 -5.331 1.00 63.23 C ATOM 672 O CYS B 12 -8.237 7.592 -4.476 1.00 52.44 O ATOM 673 CB CYS B 12 -9.354 4.645 -4.980 1.00 32.13 C ATOM 674 SG CYS B 12 -8.821 4.058 -6.629 1.00 23.50 S ATOM 0 H CYS B 12 -11.265 5.279 -6.457 1.00 11.04 H new ATOM 0 HA CYS B 12 -10.350 6.191 -3.952 1.00 20.22 H new ATOM 0 HB2 CYS B 12 -8.489 4.654 -4.316 1.00 32.13 H new ATOM 0 HB3 CYS B 12 -10.065 3.929 -4.567 1.00 32.13 H new ATOM 0 HG CYS B 12 -9.837 4.059 -7.439 1.00 23.50 H new ATOM 679 N GLY B 13 -9.011 7.511 -6.600 1.00 32.01 N ATOM 680 CA GLY B 13 -8.111 8.543 -7.086 1.00 21.11 C ATOM 681 C GLY B 13 -6.666 8.040 -7.117 1.00 70.03 C ATOM 682 O GLY B 13 -5.729 8.824 -6.974 1.00 61.35 O ATOM 0 H GLY B 13 -9.637 7.124 -7.306 1.00 32.01 H new ATOM 0 HA2 GLY B 13 -8.414 8.853 -8.086 1.00 21.11 H new ATOM 0 HA3 GLY B 13 -8.180 9.422 -6.445 1.00 21.11 H new ATOM 686 N GLN B 14 -6.532 6.736 -7.305 1.00 21.53 N ATOM 687 CA GLN B 14 -5.217 6.119 -7.357 1.00 72.34 C ATOM 688 C GLN B 14 -4.602 6.297 -8.746 1.00 63.44 C ATOM 689 O GLN B 14 -5.297 6.189 -9.756 1.00 31.32 O ATOM 690 CB GLN B 14 -5.291 4.639 -6.976 1.00 22.22 C ATOM 691 CG GLN B 14 -3.991 3.915 -7.334 1.00 2.14 C ATOM 692 CD GLN B 14 -3.585 2.937 -6.229 1.00 40.03 C ATOM 693 OE1 GLN B 14 -2.586 3.108 -5.550 1.00 61.31 O ATOM 694 NE2 GLN B 14 -4.413 1.906 -6.089 1.00 13.43 N ATOM 0 H GLN B 14 -7.312 6.089 -7.423 1.00 21.53 H new ATOM 0 HA GLN B 14 -4.575 6.616 -6.630 1.00 72.34 H new ATOM 0 HB2 GLN B 14 -5.482 4.544 -5.907 1.00 22.22 H new ATOM 0 HB3 GLN B 14 -6.128 4.168 -7.492 1.00 22.22 H new ATOM 0 HG2 GLN B 14 -4.118 3.376 -8.273 1.00 2.14 H new ATOM 0 HG3 GLN B 14 -3.196 4.644 -7.490 1.00 2.14 H new ATOM 0 HE21 GLN B 14 -5.232 1.824 -6.692 1.00 13.43 H new ATOM 0 HE22 GLN B 14 -4.229 1.197 -5.379 1.00 13.43 H new ATOM 703 N VAL B 15 -3.306 6.567 -8.754 1.00 45.14 N ATOM 704 CA VAL B 15 -2.589 6.761 -10.003 1.00 70.33 C ATOM 705 C VAL B 15 -1.427 5.769 -10.080 1.00 22.41 C ATOM 706 O VAL B 15 -0.650 5.643 -9.135 1.00 20.20 O ATOM 707 CB VAL B 15 -2.139 8.219 -10.128 1.00 62.43 C ATOM 708 CG1 VAL B 15 -1.492 8.479 -11.490 1.00 25.52 C ATOM 709 CG2 VAL B 15 -3.307 9.176 -9.885 1.00 35.32 C ATOM 0 H VAL B 15 -2.733 6.656 -7.915 1.00 45.14 H new ATOM 0 HA VAL B 15 -3.243 6.562 -10.852 1.00 70.33 H new ATOM 0 HB VAL B 15 -1.388 8.404 -9.360 1.00 62.43 H new ATOM 0 HG11 VAL B 15 -1.182 9.522 -11.552 1.00 25.52 H new ATOM 0 HG12 VAL B 15 -0.622 7.834 -11.608 1.00 25.52 H new ATOM 0 HG13 VAL B 15 -2.211 8.267 -12.281 1.00 25.52 H new ATOM 0 HG21 VAL B 15 -2.960 10.205 -9.980 1.00 35.32 H new ATOM 0 HG22 VAL B 15 -4.090 8.988 -10.619 1.00 35.32 H new ATOM 0 HG23 VAL B 15 -3.704 9.018 -8.882 1.00 35.32 H new ATOM 719 N VAL B 16 -1.345 5.089 -11.214 1.00 52.00 N ATOM 720 CA VAL B 16 -0.291 4.111 -11.426 1.00 42.50 C ATOM 721 C VAL B 16 0.219 4.221 -12.864 1.00 41.34 C ATOM 722 O VAL B 16 -0.439 4.817 -13.716 1.00 22.25 O ATOM 723 CB VAL B 16 -0.798 2.711 -11.077 1.00 35.52 C ATOM 724 CG1 VAL B 16 -1.081 2.587 -9.579 1.00 3.13 C ATOM 725 CG2 VAL B 16 -2.039 2.356 -11.901 1.00 1.34 C ATOM 0 H VAL B 16 -1.991 5.196 -11.996 1.00 52.00 H new ATOM 0 HA VAL B 16 0.553 4.310 -10.766 1.00 42.50 H new ATOM 0 HB VAL B 16 -0.013 1.998 -11.329 1.00 35.52 H new ATOM 0 HG11 VAL B 16 -1.440 1.582 -9.359 1.00 3.13 H new ATOM 0 HG12 VAL B 16 -0.165 2.776 -9.019 1.00 3.13 H new ATOM 0 HG13 VAL B 16 -1.840 3.315 -9.291 1.00 3.13 H new ATOM 0 HG21 VAL B 16 -2.379 1.356 -11.634 1.00 1.34 H new ATOM 0 HG22 VAL B 16 -2.831 3.076 -11.695 1.00 1.34 H new ATOM 0 HG23 VAL B 16 -1.791 2.383 -12.962 1.00 1.34 H new ATOM 735 N LYS B 17 1.387 3.638 -13.090 1.00 0.51 N ATOM 736 CA LYS B 17 1.993 3.664 -14.411 1.00 23.34 C ATOM 737 C LYS B 17 1.985 2.250 -14.998 1.00 12.32 C ATOM 738 O LYS B 17 1.846 1.271 -14.266 1.00 34.10 O ATOM 739 CB LYS B 17 3.385 4.296 -14.349 1.00 21.50 C ATOM 740 CG LYS B 17 3.678 5.101 -15.617 1.00 21.04 C ATOM 741 CD LYS B 17 5.184 5.242 -15.841 1.00 64.33 C ATOM 742 CE LYS B 17 5.571 6.704 -16.072 1.00 23.54 C ATOM 743 NZ LYS B 17 7.009 6.911 -15.789 1.00 30.13 N ATOM 0 H LYS B 17 1.930 3.145 -12.381 1.00 0.51 H new ATOM 0 HA LYS B 17 1.412 4.293 -15.085 1.00 23.34 H new ATOM 0 HB2 LYS B 17 3.455 4.946 -13.477 1.00 21.50 H new ATOM 0 HB3 LYS B 17 4.137 3.517 -14.227 1.00 21.50 H new ATOM 0 HG2 LYS B 17 3.223 4.610 -16.477 1.00 21.04 H new ATOM 0 HG3 LYS B 17 3.224 6.089 -15.538 1.00 21.04 H new ATOM 0 HD2 LYS B 17 5.722 4.852 -14.977 1.00 64.33 H new ATOM 0 HD3 LYS B 17 5.485 4.643 -16.700 1.00 64.33 H new ATOM 0 HE2 LYS B 17 5.353 6.986 -17.102 1.00 23.54 H new ATOM 0 HE3 LYS B 17 4.972 7.351 -15.431 1.00 23.54 H new ATOM 0 HZ1 LYS B 17 7.255 7.909 -15.951 1.00 30.13 H new ATOM 0 HZ2 LYS B 17 7.207 6.662 -14.799 1.00 30.13 H new ATOM 0 HZ3 LYS B 17 7.577 6.308 -16.418 1.00 30.13 H new ATOM 756 N VAL B 18 2.136 2.190 -16.312 1.00 70.54 N ATOM 757 CA VAL B 18 2.148 0.913 -17.006 1.00 61.32 C ATOM 758 C VAL B 18 3.570 0.609 -17.483 1.00 22.12 C ATOM 759 O VAL B 18 3.933 0.933 -18.613 1.00 54.00 O ATOM 760 CB VAL B 18 1.126 0.927 -18.145 1.00 33.11 C ATOM 761 CG1 VAL B 18 1.270 -0.316 -19.026 1.00 0.04 C ATOM 762 CG2 VAL B 18 -0.299 1.052 -17.602 1.00 24.34 C ATOM 0 H VAL B 18 2.251 3.005 -16.915 1.00 70.54 H new ATOM 0 HA VAL B 18 1.853 0.109 -16.331 1.00 61.32 H new ATOM 0 HB VAL B 18 1.326 1.802 -18.764 1.00 33.11 H new ATOM 0 HG11 VAL B 18 0.532 -0.281 -19.828 1.00 0.04 H new ATOM 0 HG12 VAL B 18 2.271 -0.344 -19.456 1.00 0.04 H new ATOM 0 HG13 VAL B 18 1.109 -1.210 -18.423 1.00 0.04 H new ATOM 0 HG21 VAL B 18 -1.005 1.060 -18.432 1.00 24.34 H new ATOM 0 HG22 VAL B 18 -0.515 0.206 -16.949 1.00 24.34 H new ATOM 0 HG23 VAL B 18 -0.393 1.979 -17.037 1.00 24.34 H new ATOM 772 N LEU B 19 4.337 -0.009 -16.597 1.00 65.13 N ATOM 773 CA LEU B 19 5.712 -0.360 -16.913 1.00 74.04 C ATOM 774 C LEU B 19 5.721 -1.434 -18.002 1.00 62.53 C ATOM 775 O LEU B 19 6.527 -1.375 -18.930 1.00 53.34 O ATOM 776 CB LEU B 19 6.467 -0.763 -15.646 1.00 13.15 C ATOM 777 CG LEU B 19 7.939 -0.353 -15.582 1.00 52.22 C ATOM 778 CD1 LEU B 19 8.756 -1.077 -16.654 1.00 42.34 C ATOM 779 CD2 LEU B 19 8.089 1.167 -15.676 1.00 25.41 C ATOM 0 H LEU B 19 4.033 -0.276 -15.661 1.00 65.13 H new ATOM 0 HA LEU B 19 6.244 0.504 -17.311 1.00 74.04 H new ATOM 0 HB2 LEU B 19 5.953 -0.331 -14.788 1.00 13.15 H new ATOM 0 HB3 LEU B 19 6.407 -1.846 -15.541 1.00 13.15 H new ATOM 0 HG LEU B 19 8.337 -0.657 -14.614 1.00 52.22 H new ATOM 0 HD11 LEU B 19 9.799 -0.768 -16.587 1.00 42.34 H new ATOM 0 HD12 LEU B 19 8.686 -2.154 -16.499 1.00 42.34 H new ATOM 0 HD13 LEU B 19 8.366 -0.826 -17.640 1.00 42.34 H new ATOM 0 HD21 LEU B 19 9.145 1.432 -15.628 1.00 25.41 H new ATOM 0 HD22 LEU B 19 7.670 1.516 -16.620 1.00 25.41 H new ATOM 0 HD23 LEU B 19 7.559 1.637 -14.847 1.00 25.41 H new ATOM 791 N GLU B 20 4.816 -2.391 -17.854 1.00 24.42 N ATOM 792 CA GLU B 20 4.711 -3.477 -18.814 1.00 21.13 C ATOM 793 C GLU B 20 3.241 -3.802 -19.089 1.00 1.43 C ATOM 794 O GLU B 20 2.484 -4.096 -18.166 1.00 13.34 O ATOM 795 CB GLU B 20 5.464 -4.716 -18.325 1.00 45.45 C ATOM 796 CG GLU B 20 4.982 -5.972 -19.052 1.00 64.24 C ATOM 797 CD GLU B 20 5.336 -5.915 -20.539 1.00 65.05 C ATOM 798 OE1 GLU B 20 6.283 -5.214 -20.924 1.00 43.24 O ATOM 799 OE2 GLU B 20 4.589 -6.634 -21.306 1.00 55.31 O ATOM 0 H GLU B 20 4.149 -2.437 -17.084 1.00 24.42 H new ATOM 0 HA GLU B 20 5.173 -3.156 -19.748 1.00 21.13 H new ATOM 0 HB2 GLU B 20 6.534 -4.584 -18.489 1.00 45.45 H new ATOM 0 HB3 GLU B 20 5.318 -4.834 -17.251 1.00 45.45 H new ATOM 0 HG2 GLU B 20 5.435 -6.854 -18.600 1.00 64.24 H new ATOM 0 HG3 GLU B 20 3.903 -6.073 -18.935 1.00 64.24 H new ATOM 806 N GLU B 21 2.882 -3.736 -20.363 1.00 30.13 N ATOM 807 CA GLU B 21 1.517 -4.020 -20.771 1.00 13.43 C ATOM 808 C GLU B 21 0.949 -5.180 -19.952 1.00 73.01 C ATOM 809 O GLU B 21 1.701 -5.978 -19.394 1.00 15.03 O ATOM 810 CB GLU B 21 1.443 -4.318 -22.269 1.00 45.12 C ATOM 811 CG GLU B 21 1.832 -3.088 -23.092 1.00 54.15 C ATOM 812 CD GLU B 21 1.624 -3.341 -24.587 1.00 63.10 C ATOM 813 OE1 GLU B 21 0.480 -3.524 -25.032 1.00 25.11 O ATOM 814 OE2 GLU B 21 2.702 -3.343 -25.296 1.00 0.23 O ATOM 0 H GLU B 21 3.513 -3.490 -21.126 1.00 30.13 H new ATOM 0 HA GLU B 21 0.910 -3.135 -20.580 1.00 13.43 H new ATOM 0 HB2 GLU B 21 2.107 -5.147 -22.512 1.00 45.12 H new ATOM 0 HB3 GLU B 21 0.433 -4.631 -22.532 1.00 45.12 H new ATOM 0 HG2 GLU B 21 1.235 -2.232 -22.778 1.00 54.15 H new ATOM 0 HG3 GLU B 21 2.875 -2.835 -22.904 1.00 54.15 H new ATOM 821 N GLY B 22 -0.374 -5.237 -19.905 1.00 72.23 N ATOM 822 CA GLY B 22 -1.053 -6.288 -19.164 1.00 44.12 C ATOM 823 C GLY B 22 -2.149 -6.935 -20.011 1.00 73.14 C ATOM 824 O GLY B 22 -2.738 -6.285 -20.873 1.00 74.54 O ATOM 0 H GLY B 22 -0.994 -4.573 -20.368 1.00 72.23 H new ATOM 0 HA2 GLY B 22 -0.332 -7.045 -18.856 1.00 44.12 H new ATOM 0 HA3 GLY B 22 -1.488 -5.874 -18.254 1.00 44.12 H new ATOM 828 N GLY B 23 -2.391 -8.209 -19.736 1.00 73.11 N ATOM 829 CA GLY B 23 -3.407 -8.952 -20.462 1.00 30.41 C ATOM 830 C GLY B 23 -4.678 -9.105 -19.624 1.00 14.31 C ATOM 831 O GLY B 23 -5.326 -10.150 -19.657 1.00 33.21 O ATOM 0 H GLY B 23 -1.901 -8.745 -19.020 1.00 73.11 H new ATOM 0 HA2 GLY B 23 -3.642 -8.438 -21.394 1.00 30.41 H new ATOM 0 HA3 GLY B 23 -3.022 -9.936 -20.728 1.00 30.41 H new ATOM 835 N GLY B 24 -4.997 -8.047 -18.892 1.00 42.13 N ATOM 836 CA GLY B 24 -6.178 -8.051 -18.047 1.00 55.54 C ATOM 837 C GLY B 24 -6.688 -6.627 -17.813 1.00 33.31 C ATOM 838 O GLY B 24 -6.568 -5.769 -18.686 1.00 35.04 O ATOM 0 H GLY B 24 -4.458 -7.182 -18.867 1.00 42.13 H new ATOM 0 HA2 GLY B 24 -6.961 -8.650 -18.512 1.00 55.54 H new ATOM 0 HA3 GLY B 24 -5.944 -8.519 -17.091 1.00 55.54 H new ATOM 842 N THR B 25 -7.248 -6.420 -16.629 1.00 22.53 N ATOM 843 CA THR B 25 -7.777 -5.116 -16.269 1.00 1.41 C ATOM 844 C THR B 25 -7.250 -4.687 -14.899 1.00 25.03 C ATOM 845 O THR B 25 -7.011 -5.525 -14.030 1.00 43.03 O ATOM 846 CB THR B 25 -9.303 -5.190 -16.336 1.00 52.30 C ATOM 847 OG1 THR B 25 -9.590 -5.184 -17.732 1.00 51.42 O ATOM 848 CG2 THR B 25 -9.975 -3.919 -15.812 1.00 43.24 C ATOM 0 H THR B 25 -7.346 -7.134 -15.907 1.00 22.53 H new ATOM 0 HA THR B 25 -7.443 -4.348 -16.966 1.00 1.41 H new ATOM 0 HB THR B 25 -9.650 -6.048 -15.760 1.00 52.30 H new ATOM 0 HG1 THR B 25 -10.560 -5.231 -17.867 1.00 51.42 H new ATOM 0 HG21 THR B 25 -11.058 -4.024 -15.882 1.00 43.24 H new ATOM 0 HG22 THR B 25 -9.692 -3.761 -14.771 1.00 43.24 H new ATOM 0 HG23 THR B 25 -9.654 -3.065 -16.409 1.00 43.24 H new ATOM 856 N LEU B 26 -7.082 -3.381 -14.747 1.00 42.01 N ATOM 857 CA LEU B 26 -6.586 -2.830 -13.497 1.00 2.11 C ATOM 858 C LEU B 26 -7.772 -2.459 -12.603 1.00 44.44 C ATOM 859 O LEU B 26 -8.279 -1.340 -12.672 1.00 21.50 O ATOM 860 CB LEU B 26 -5.630 -1.666 -13.766 1.00 75.22 C ATOM 861 CG LEU B 26 -4.197 -2.048 -14.143 1.00 13.21 C ATOM 862 CD1 LEU B 26 -3.382 -0.810 -14.521 1.00 63.41 C ATOM 863 CD2 LEU B 26 -3.533 -2.853 -13.024 1.00 2.32 C ATOM 0 H LEU B 26 -7.281 -2.689 -15.469 1.00 42.01 H new ATOM 0 HA LEU B 26 -6.000 -3.574 -12.958 1.00 2.11 H new ATOM 0 HB2 LEU B 26 -6.046 -1.058 -14.569 1.00 75.22 H new ATOM 0 HB3 LEU B 26 -5.595 -1.037 -12.876 1.00 75.22 H new ATOM 0 HG LEU B 26 -4.234 -2.690 -15.023 1.00 13.21 H new ATOM 0 HD11 LEU B 26 -2.367 -1.109 -14.785 1.00 63.41 H new ATOM 0 HD12 LEU B 26 -3.847 -0.314 -15.373 1.00 63.41 H new ATOM 0 HD13 LEU B 26 -3.350 -0.123 -13.675 1.00 63.41 H new ATOM 0 HD21 LEU B 26 -2.516 -3.112 -13.317 1.00 2.32 H new ATOM 0 HD22 LEU B 26 -3.507 -2.256 -12.112 1.00 2.32 H new ATOM 0 HD23 LEU B 26 -4.102 -3.765 -12.845 1.00 2.32 H new ATOM 875 N VAL B 27 -8.178 -3.419 -11.786 1.00 3.14 N ATOM 876 CA VAL B 27 -9.294 -3.207 -10.879 1.00 51.33 C ATOM 877 C VAL B 27 -8.803 -2.458 -9.638 1.00 62.34 C ATOM 878 O VAL B 27 -7.659 -2.629 -9.219 1.00 61.42 O ATOM 879 CB VAL B 27 -9.960 -4.544 -10.547 1.00 45.40 C ATOM 880 CG1 VAL B 27 -10.782 -4.442 -9.260 1.00 22.00 C ATOM 881 CG2 VAL B 27 -10.823 -5.031 -11.712 1.00 11.12 C ATOM 0 H VAL B 27 -7.755 -4.346 -11.733 1.00 3.14 H new ATOM 0 HA VAL B 27 -10.057 -2.588 -11.351 1.00 51.33 H new ATOM 0 HB VAL B 27 -9.172 -5.280 -10.384 1.00 45.40 H new ATOM 0 HG11 VAL B 27 -11.245 -5.406 -9.047 1.00 22.00 H new ATOM 0 HG12 VAL B 27 -10.130 -4.162 -8.433 1.00 22.00 H new ATOM 0 HG13 VAL B 27 -11.558 -3.686 -9.383 1.00 22.00 H new ATOM 0 HG21 VAL B 27 -11.285 -5.983 -11.450 1.00 11.12 H new ATOM 0 HG22 VAL B 27 -11.600 -4.296 -11.921 1.00 11.12 H new ATOM 0 HG23 VAL B 27 -10.200 -5.162 -12.597 1.00 11.12 H new ATOM 891 N CYS B 28 -9.692 -1.646 -9.086 1.00 23.33 N ATOM 892 CA CYS B 28 -9.362 -0.872 -7.901 1.00 10.31 C ATOM 893 C CYS B 28 -10.667 -0.398 -7.259 1.00 35.12 C ATOM 894 O CYS B 28 -11.589 0.027 -7.956 1.00 65.10 O ATOM 895 CB CYS B 28 -8.431 0.297 -8.230 1.00 21.31 C ATOM 896 SG CYS B 28 -9.180 1.607 -9.265 1.00 52.35 S ATOM 0 H CYS B 28 -10.640 -1.507 -9.437 1.00 23.33 H new ATOM 0 HA CYS B 28 -8.816 -1.498 -7.195 1.00 10.31 H new ATOM 0 HB2 CYS B 28 -8.087 0.743 -7.297 1.00 21.31 H new ATOM 0 HB3 CYS B 28 -7.550 -0.091 -8.741 1.00 21.31 H new ATOM 0 HG CYS B 28 -9.222 2.720 -8.594 1.00 52.35 H new ATOM 901 N CYS B 29 -10.707 -0.488 -5.937 1.00 41.43 N ATOM 902 CA CYS B 29 -11.884 -0.073 -5.194 1.00 12.11 C ATOM 903 C CYS B 29 -13.117 -0.679 -5.868 1.00 65.15 C ATOM 904 O CYS B 29 -13.935 0.042 -6.438 1.00 24.35 O ATOM 905 CB CYS B 29 -11.981 1.450 -5.091 1.00 32.52 C ATOM 906 SG CYS B 29 -12.249 2.312 -6.683 1.00 73.45 S ATOM 0 H CYS B 29 -9.943 -0.842 -5.362 1.00 41.43 H new ATOM 0 HA CYS B 29 -11.816 -0.437 -4.169 1.00 12.11 H new ATOM 0 HB2 CYS B 29 -12.798 1.703 -4.415 1.00 32.52 H new ATOM 0 HB3 CYS B 29 -11.064 1.829 -4.639 1.00 32.52 H new ATOM 0 HG CYS B 29 -11.995 1.499 -7.665 1.00 73.45 H new ATOM 911 N GLY B 30 -13.210 -1.999 -5.783 1.00 42.31 N ATOM 912 CA GLY B 30 -14.329 -2.710 -6.379 1.00 3.34 C ATOM 913 C GLY B 30 -14.750 -2.063 -7.700 1.00 4.55 C ATOM 914 O GLY B 30 -15.928 -2.072 -8.052 1.00 51.20 O ATOM 0 H GLY B 30 -12.529 -2.594 -5.311 1.00 42.31 H new ATOM 0 HA2 GLY B 30 -14.053 -3.750 -6.551 1.00 3.34 H new ATOM 0 HA3 GLY B 30 -15.171 -2.714 -5.687 1.00 3.34 H new ATOM 918 N GLU B 31 -13.762 -1.515 -8.394 1.00 73.41 N ATOM 919 CA GLU B 31 -14.015 -0.865 -9.668 1.00 55.13 C ATOM 920 C GLU B 31 -12.908 -1.206 -10.668 1.00 11.03 C ATOM 921 O GLU B 31 -12.147 -2.149 -10.459 1.00 31.15 O ATOM 922 CB GLU B 31 -14.150 0.650 -9.494 1.00 24.50 C ATOM 923 CG GLU B 31 -15.569 1.116 -9.826 1.00 24.31 C ATOM 924 CD GLU B 31 -15.587 1.942 -11.114 1.00 71.24 C ATOM 925 OE1 GLU B 31 -14.905 2.973 -11.199 1.00 51.53 O ATOM 926 OE2 GLU B 31 -16.343 1.476 -12.049 1.00 23.30 O ATOM 0 H GLU B 31 -12.786 -1.508 -8.098 1.00 73.41 H new ATOM 0 HA GLU B 31 -14.960 -1.238 -10.062 1.00 55.13 H new ATOM 0 HB2 GLU B 31 -13.904 0.925 -8.468 1.00 24.50 H new ATOM 0 HB3 GLU B 31 -13.436 1.159 -10.141 1.00 24.50 H new ATOM 0 HG2 GLU B 31 -16.224 0.251 -9.935 1.00 24.31 H new ATOM 0 HG3 GLU B 31 -15.962 1.712 -9.002 1.00 24.31 H new ATOM 933 N ASP B 32 -12.854 -0.419 -11.733 1.00 31.41 N ATOM 934 CA ASP B 32 -11.853 -0.627 -12.765 1.00 63.42 C ATOM 935 C ASP B 32 -11.192 0.711 -13.105 1.00 70.03 C ATOM 936 O ASP B 32 -11.779 1.536 -13.804 1.00 43.33 O ATOM 937 CB ASP B 32 -12.486 -1.180 -14.043 1.00 43.31 C ATOM 938 CG ASP B 32 -13.171 -2.539 -13.890 1.00 25.00 C ATOM 939 OD1 ASP B 32 -13.218 -3.110 -12.791 1.00 13.22 O ATOM 940 OD2 ASP B 32 -13.677 -3.020 -14.975 1.00 34.41 O ATOM 0 H ASP B 32 -13.487 0.363 -11.903 1.00 31.41 H new ATOM 0 HA ASP B 32 -11.122 -1.342 -12.387 1.00 63.42 H new ATOM 0 HB2 ASP B 32 -13.218 -0.460 -14.409 1.00 43.31 H new ATOM 0 HB3 ASP B 32 -11.713 -1.264 -14.807 1.00 43.31 H new ATOM 945 N MET B 33 -9.983 0.884 -12.595 1.00 3.00 N ATOM 946 CA MET B 33 -9.237 2.107 -12.835 1.00 43.23 C ATOM 947 C MET B 33 -9.421 2.588 -14.277 1.00 24.41 C ATOM 948 O MET B 33 -9.724 1.793 -15.165 1.00 73.02 O ATOM 949 CB MET B 33 -7.751 1.862 -12.565 1.00 22.02 C ATOM 950 CG MET B 33 -7.155 2.987 -11.716 1.00 65.21 C ATOM 951 SD MET B 33 -5.375 2.849 -11.683 1.00 42.12 S ATOM 952 CE MET B 33 -5.202 1.249 -10.910 1.00 55.21 C ATOM 0 H MET B 33 -9.500 0.197 -12.016 1.00 3.00 H new ATOM 0 HA MET B 33 -9.615 2.877 -12.163 1.00 43.23 H new ATOM 0 HB2 MET B 33 -7.623 0.908 -12.053 1.00 22.02 H new ATOM 0 HB3 MET B 33 -7.213 1.791 -13.510 1.00 22.02 H new ATOM 0 HG2 MET B 33 -7.446 3.955 -12.124 1.00 65.21 H new ATOM 0 HG3 MET B 33 -7.551 2.937 -10.702 1.00 65.21 H new ATOM 0 HE1 MET B 33 -4.496 1.319 -10.082 1.00 55.21 H new ATOM 0 HE2 MET B 33 -6.171 0.920 -10.534 1.00 55.21 H new ATOM 0 HE3 MET B 33 -4.833 0.530 -11.641 1.00 55.21 H new ATOM 962 N VAL B 34 -9.229 3.885 -14.463 1.00 11.42 N ATOM 963 CA VAL B 34 -9.371 4.481 -15.781 1.00 24.03 C ATOM 964 C VAL B 34 -7.983 4.743 -16.369 1.00 61.13 C ATOM 965 O VAL B 34 -7.001 4.838 -15.634 1.00 11.45 O ATOM 966 CB VAL B 34 -10.231 5.742 -15.696 1.00 14.11 C ATOM 967 CG1 VAL B 34 -10.781 6.125 -17.071 1.00 50.43 C ATOM 968 CG2 VAL B 34 -11.364 5.566 -14.682 1.00 64.31 C ATOM 0 H VAL B 34 -8.976 4.540 -13.723 1.00 11.42 H new ATOM 0 HA VAL B 34 -9.887 3.797 -16.455 1.00 24.03 H new ATOM 0 HB VAL B 34 -9.596 6.558 -15.351 1.00 14.11 H new ATOM 0 HG11 VAL B 34 -11.389 7.025 -16.982 1.00 50.43 H new ATOM 0 HG12 VAL B 34 -9.953 6.313 -17.755 1.00 50.43 H new ATOM 0 HG13 VAL B 34 -11.393 5.310 -17.458 1.00 50.43 H new ATOM 0 HG21 VAL B 34 -11.960 6.477 -14.641 1.00 64.31 H new ATOM 0 HG22 VAL B 34 -11.997 4.732 -14.985 1.00 64.31 H new ATOM 0 HG23 VAL B 34 -10.943 5.364 -13.697 1.00 64.31 H new ATOM 978 N LYS B 35 -7.945 4.852 -17.689 1.00 74.41 N ATOM 979 CA LYS B 35 -6.694 5.101 -18.384 1.00 22.55 C ATOM 980 C LYS B 35 -6.675 6.544 -18.891 1.00 11.44 C ATOM 981 O LYS B 35 -7.657 7.019 -19.458 1.00 34.11 O ATOM 982 CB LYS B 35 -6.475 4.060 -19.484 1.00 51.12 C ATOM 983 CG LYS B 35 -6.050 4.727 -20.794 1.00 10.01 C ATOM 984 CD LYS B 35 -4.574 5.126 -20.753 1.00 23.24 C ATOM 985 CE LYS B 35 -4.208 5.999 -21.954 1.00 21.42 C ATOM 986 NZ LYS B 35 -2.866 6.598 -21.771 1.00 33.51 N ATOM 0 H LYS B 35 -8.761 4.772 -18.296 1.00 74.41 H new ATOM 0 HA LYS B 35 -5.851 4.992 -17.701 1.00 22.55 H new ATOM 0 HB2 LYS B 35 -5.711 3.349 -19.170 1.00 51.12 H new ATOM 0 HB3 LYS B 35 -7.393 3.493 -19.641 1.00 51.12 H new ATOM 0 HG2 LYS B 35 -6.223 4.045 -21.626 1.00 10.01 H new ATOM 0 HG3 LYS B 35 -6.664 5.610 -20.973 1.00 10.01 H new ATOM 0 HD2 LYS B 35 -4.365 5.666 -19.829 1.00 23.24 H new ATOM 0 HD3 LYS B 35 -3.952 4.231 -20.747 1.00 23.24 H new ATOM 0 HE2 LYS B 35 -4.224 5.400 -22.865 1.00 21.42 H new ATOM 0 HE3 LYS B 35 -4.951 6.787 -22.078 1.00 21.42 H new ATOM 0 HZ1 LYS B 35 -2.862 7.564 -22.156 1.00 33.51 H new ATOM 0 HZ2 LYS B 35 -2.635 6.628 -20.758 1.00 33.51 H new ATOM 0 HZ3 LYS B 35 -2.158 6.023 -22.271 1.00 33.51 H new ATOM 999 N GLN B 36 -5.547 7.202 -18.667 1.00 64.30 N ATOM 1000 CA GLN B 36 -5.388 8.582 -19.094 1.00 62.42 C ATOM 1001 C GLN B 36 -5.245 8.653 -20.616 1.00 72.30 C ATOM 1002 O GLN B 36 -4.442 9.429 -21.132 1.00 22.31 O ATOM 1003 CB GLN B 36 -4.192 9.236 -18.401 1.00 25.44 C ATOM 1004 CG GLN B 36 -4.158 8.878 -16.913 1.00 64.43 C ATOM 1005 CD GLN B 36 -5.228 9.650 -16.139 1.00 15.45 C ATOM 1006 OE1 GLN B 36 -6.349 8.963 -15.933 1.00 1.10 O flip ATOM 1007 NE2 GLN B 36 -5.050 10.794 -15.754 1.00 11.30 N flip ATOM 0 H GLN B 36 -4.734 6.805 -18.195 1.00 64.30 H new ATOM 0 HA GLN B 36 -6.281 9.136 -18.805 1.00 62.42 H new ATOM 0 HB2 GLN B 36 -3.268 8.910 -18.878 1.00 25.44 H new ATOM 0 HB3 GLN B 36 -4.247 10.318 -18.517 1.00 25.44 H new ATOM 0 HG2 GLN B 36 -4.316 7.807 -16.789 1.00 64.43 H new ATOM 0 HG3 GLN B 36 -3.174 9.104 -16.503 1.00 64.43 H new ATOM 0 HE21 GLN B 36 -4.166 11.265 -15.945 1.00 11.30 H new ATOM 0 HE22 GLN B 36 -5.786 11.280 -15.241 1.00 11.30 H new