USER MOD reduce.3.24.130724 H: found=0, std=0, add=478, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 469 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 34 CYS SG : rot 172:sc= -3.13! USER MOD Set 1.2: A 37 CYS SG : rot -66:sc= -1.43 USER MOD Set 1.3: A 55 CYS SG : rot 122:sc= -2.66! USER MOD Set 1.4: A 58 HIS : no HD1:sc= -1.75 K(o=-9,f=-11) USER MOD Set 2.1: A 8 CYS SG : rot -168:sc= -4.97! USER MOD Set 2.2: A 11 CYS SG : rot -106:sc= -0.346 USER MOD Set 2.3: A 28 HIS : no HE2:sc= -4.47 K(o=-10,f=-14!) USER MOD Set 2.4: A 31 HIS : no HD1:sc= -0.455 K(o=-10,f=-12) USER MOD Single : A 21 ASN :FLIP amide:sc= -0.105 F(o=-2.7!,f=-0.1) USER MOD Single : A 23 MET CE :methyl -158:sc= -1.29 (180deg=-3.4!) USER MOD Single : A 25 LYS NZ :NH3+ 153:sc= -0.0629 (180deg=-0.558) USER MOD Single : A 26 GLN :FLIP amide:sc= -1.81 F(o=-7.5!,f=-1.8) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 HIS :FLIP no HD1:sc= -0.365 F(o=-3.1!,f=-0.37) USER MOD Single : A 46 HIS : no HD1:sc= -0.483 X(o=-0.48,f=-0.98) USER MOD Single : A 47 TYR OH : rot 4:sc= -0.769 USER MOD Single : A 50 LYS NZ :NH3+ -154:sc= 0 (180deg=-0.128) USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 THR OG1 : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 ASN : amide:sc= -0.354 K(o=-0.35,f=-3.7) USER MOD Single : A 61 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 45 N VAL A 5 2.857 18.893 2.343 1.00 0.00 N ATOM 46 CA VAL A 5 1.991 17.839 2.940 1.00 0.00 C ATOM 47 C VAL A 5 1.688 16.770 1.883 1.00 0.00 C ATOM 48 O VAL A 5 1.253 17.090 0.794 1.00 0.00 O ATOM 49 CB VAL A 5 0.667 18.461 3.408 1.00 0.00 C ATOM 50 CG1 VAL A 5 -0.455 17.430 3.307 1.00 0.00 C ATOM 51 CG2 VAL A 5 0.773 18.913 4.864 1.00 0.00 C ATOM 0 HA VAL A 5 2.507 17.390 3.788 1.00 0.00 H new ATOM 0 HB VAL A 5 0.452 19.319 2.771 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -1.391 17.877 3.640 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -0.557 17.104 2.272 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -0.219 16.572 3.936 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -0.174 19.351 5.179 1.00 0.00 H new ATOM 0 HG22 VAL A 5 1.004 18.055 5.495 1.00 0.00 H new ATOM 0 HG23 VAL A 5 1.565 19.656 4.958 1.00 0.00 H new ATOM 61 N PRO A 6 1.900 15.527 2.239 1.00 0.00 N ATOM 62 CA PRO A 6 1.626 14.403 1.343 1.00 0.00 C ATOM 63 C PRO A 6 0.133 14.185 1.268 1.00 0.00 C ATOM 64 O PRO A 6 -0.618 14.670 2.090 1.00 0.00 O ATOM 65 CB PRO A 6 2.303 13.196 2.000 1.00 0.00 C ATOM 66 CG PRO A 6 2.778 13.648 3.401 1.00 0.00 C ATOM 67 CD PRO A 6 2.441 15.135 3.551 1.00 0.00 C ATOM 0 HA PRO A 6 1.993 14.571 0.330 1.00 0.00 H new ATOM 0 HB2 PRO A 6 1.607 12.361 2.080 1.00 0.00 H new ATOM 0 HB3 PRO A 6 3.146 12.853 1.400 1.00 0.00 H new ATOM 0 HG2 PRO A 6 2.285 13.064 4.178 1.00 0.00 H new ATOM 0 HG3 PRO A 6 3.850 13.486 3.512 1.00 0.00 H new ATOM 0 HD2 PRO A 6 1.712 15.298 4.345 1.00 0.00 H new ATOM 0 HD3 PRO A 6 3.326 15.718 3.805 1.00 0.00 H new ATOM 75 N ILE A 7 -0.302 13.460 0.292 1.00 0.00 N ATOM 76 CA ILE A 7 -1.751 13.207 0.162 1.00 0.00 C ATOM 77 C ILE A 7 -1.979 11.740 -0.155 1.00 0.00 C ATOM 78 O ILE A 7 -1.494 11.209 -1.134 1.00 0.00 O ATOM 79 CB ILE A 7 -2.323 14.110 -0.920 1.00 0.00 C ATOM 80 CG1 ILE A 7 -2.489 15.502 -0.314 1.00 0.00 C ATOM 81 CG2 ILE A 7 -3.680 13.569 -1.360 1.00 0.00 C ATOM 82 CD1 ILE A 7 -2.915 16.516 -1.369 1.00 0.00 C ATOM 0 H ILE A 7 0.283 13.030 -0.424 1.00 0.00 H new ATOM 0 HA ILE A 7 -2.263 13.433 1.098 1.00 0.00 H new ATOM 0 HB ILE A 7 -1.665 14.149 -1.788 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.232 15.468 0.483 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -1.550 15.818 0.140 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -4.094 14.213 -2.136 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -3.559 12.559 -1.753 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -4.357 13.548 -0.506 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -3.025 17.497 -0.907 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -2.158 16.566 -2.152 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -3.867 16.211 -1.804 1.00 0.00 H new ATOM 94 N CYS A 8 -2.696 11.081 0.702 1.00 0.00 N ATOM 95 CA CYS A 8 -2.953 9.637 0.513 1.00 0.00 C ATOM 96 C CYS A 8 -3.615 9.401 -0.837 1.00 0.00 C ATOM 97 O CYS A 8 -4.726 9.822 -1.088 1.00 0.00 O ATOM 98 CB CYS A 8 -3.846 9.134 1.646 1.00 0.00 C ATOM 99 SG CYS A 8 -4.393 7.446 1.297 1.00 0.00 S ATOM 0 H CYS A 8 -3.120 11.488 1.536 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.011 9.089 0.533 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.301 9.161 2.589 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.710 9.789 1.758 1.00 0.00 H new ATOM 0 HG CYS A 8 -5.345 7.119 2.120 1.00 0.00 H new ATOM 104 N GLY A 9 -2.926 8.727 -1.710 1.00 0.00 N ATOM 105 CA GLY A 9 -3.486 8.451 -3.057 1.00 0.00 C ATOM 106 C GLY A 9 -4.765 7.633 -2.911 1.00 0.00 C ATOM 107 O GLY A 9 -5.427 7.315 -3.879 1.00 0.00 O ATOM 0 H GLY A 9 -1.991 8.353 -1.546 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.696 9.387 -3.575 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -2.760 7.908 -3.661 1.00 0.00 H new ATOM 111 N ALA A 10 -5.115 7.283 -1.705 1.00 0.00 N ATOM 112 CA ALA A 10 -6.349 6.478 -1.492 1.00 0.00 C ATOM 113 C ALA A 10 -7.552 7.412 -1.385 1.00 0.00 C ATOM 114 O ALA A 10 -8.484 7.334 -2.161 1.00 0.00 O ATOM 115 CB ALA A 10 -6.208 5.664 -0.202 1.00 0.00 C ATOM 0 H ALA A 10 -4.599 7.520 -0.857 1.00 0.00 H new ATOM 0 HA ALA A 10 -6.494 5.799 -2.332 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -7.111 5.074 -0.044 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -5.349 4.998 -0.284 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -6.064 6.340 0.641 1.00 0.00 H new ATOM 121 N CYS A 11 -7.535 8.292 -0.427 1.00 0.00 N ATOM 122 CA CYS A 11 -8.673 9.237 -0.254 1.00 0.00 C ATOM 123 C CYS A 11 -8.277 10.610 -0.799 1.00 0.00 C ATOM 124 O CYS A 11 -9.017 11.568 -0.684 1.00 0.00 O ATOM 125 CB CYS A 11 -9.006 9.356 1.235 1.00 0.00 C ATOM 126 SG CYS A 11 -7.470 9.383 2.192 1.00 0.00 S ATOM 0 H CYS A 11 -6.778 8.399 0.248 1.00 0.00 H new ATOM 0 HA CYS A 11 -9.544 8.868 -0.795 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -9.579 10.265 1.420 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -9.628 8.518 1.548 1.00 0.00 H new ATOM 0 HG CYS A 11 -7.315 8.243 2.797 1.00 0.00 H new ATOM 131 N ARG A 12 -7.112 10.721 -1.381 1.00 0.00 N ATOM 132 CA ARG A 12 -6.676 12.036 -1.917 1.00 0.00 C ATOM 133 C ARG A 12 -6.791 13.071 -0.803 1.00 0.00 C ATOM 134 O ARG A 12 -7.223 14.187 -1.016 1.00 0.00 O ATOM 135 CB ARG A 12 -7.567 12.440 -3.095 1.00 0.00 C ATOM 136 CG ARG A 12 -7.326 11.492 -4.274 1.00 0.00 C ATOM 137 CD ARG A 12 -5.901 11.679 -4.816 1.00 0.00 C ATOM 138 NE ARG A 12 -5.922 11.681 -6.313 1.00 0.00 N ATOM 139 CZ ARG A 12 -6.627 10.804 -6.979 1.00 0.00 C ATOM 140 NH1 ARG A 12 -7.258 9.849 -6.353 1.00 0.00 N ATOM 141 NH2 ARG A 12 -6.678 10.868 -8.282 1.00 0.00 N ATOM 0 H ARG A 12 -6.447 9.957 -1.506 1.00 0.00 H new ATOM 0 HA ARG A 12 -5.645 11.974 -2.266 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -8.615 12.408 -2.798 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -7.351 13.467 -3.391 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -7.470 10.459 -3.956 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -8.052 11.687 -5.063 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -5.483 12.616 -4.448 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -5.257 10.878 -4.454 1.00 0.00 H new ATOM 0 HE ARG A 12 -5.378 12.378 -6.822 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -7.204 9.783 -5.337 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -7.806 9.169 -6.880 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -6.169 11.600 -8.777 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -7.227 10.186 -8.805 1.00 0.00 H new ATOM 155 N ARG A 13 -6.402 12.702 0.389 1.00 0.00 N ATOM 156 CA ARG A 13 -6.478 13.648 1.538 1.00 0.00 C ATOM 157 C ARG A 13 -5.057 13.924 2.036 1.00 0.00 C ATOM 158 O ARG A 13 -4.230 13.036 2.024 1.00 0.00 O ATOM 159 CB ARG A 13 -7.294 13.010 2.668 1.00 0.00 C ATOM 160 CG ARG A 13 -8.787 13.153 2.372 1.00 0.00 C ATOM 161 CD ARG A 13 -9.594 12.671 3.579 1.00 0.00 C ATOM 162 NE ARG A 13 -10.991 12.373 3.155 1.00 0.00 N ATOM 163 CZ ARG A 13 -11.774 11.675 3.933 1.00 0.00 C ATOM 164 NH1 ARG A 13 -11.332 11.237 5.080 1.00 0.00 N ATOM 165 NH2 ARG A 13 -12.997 11.414 3.562 1.00 0.00 N ATOM 0 H ARG A 13 -6.032 11.779 0.616 1.00 0.00 H new ATOM 0 HA ARG A 13 -6.955 14.577 1.227 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -7.033 11.956 2.768 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -7.054 13.489 3.617 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -9.027 14.193 2.152 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -9.051 12.571 1.489 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -9.134 11.779 4.005 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -9.594 13.433 4.358 1.00 0.00 H new ATOM 0 HE ARG A 13 -11.336 12.714 2.258 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -10.375 11.440 5.369 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -11.944 10.692 5.688 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -13.341 11.755 2.665 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -13.609 10.869 4.169 1.00 0.00 H new ATOM 179 N PRO A 14 -4.801 15.138 2.462 1.00 0.00 N ATOM 180 CA PRO A 14 -3.469 15.508 2.960 1.00 0.00 C ATOM 181 C PRO A 14 -3.064 14.589 4.112 1.00 0.00 C ATOM 182 O PRO A 14 -3.652 14.612 5.174 1.00 0.00 O ATOM 183 CB PRO A 14 -3.610 16.969 3.416 1.00 0.00 C ATOM 184 CG PRO A 14 -5.047 17.429 3.089 1.00 0.00 C ATOM 185 CD PRO A 14 -5.800 16.226 2.493 1.00 0.00 C ATOM 0 HA PRO A 14 -2.690 15.405 2.204 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -3.415 17.056 4.485 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -2.882 17.600 2.907 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -5.548 17.786 3.989 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -5.031 18.259 2.382 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -6.661 15.956 3.104 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -6.175 16.448 1.494 1.00 0.00 H new ATOM 193 N ILE A 15 -2.060 13.776 3.907 1.00 0.00 N ATOM 194 CA ILE A 15 -1.627 12.856 4.997 1.00 0.00 C ATOM 195 C ILE A 15 -0.996 13.688 6.117 1.00 0.00 C ATOM 196 O ILE A 15 -0.576 14.807 5.902 1.00 0.00 O ATOM 197 CB ILE A 15 -0.630 11.825 4.447 1.00 0.00 C ATOM 198 CG1 ILE A 15 -1.338 10.947 3.410 1.00 0.00 C ATOM 199 CG2 ILE A 15 -0.123 10.937 5.586 1.00 0.00 C ATOM 200 CD1 ILE A 15 -0.329 10.457 2.366 1.00 0.00 C ATOM 0 H ILE A 15 -1.527 13.710 3.040 1.00 0.00 H new ATOM 0 HA ILE A 15 -2.484 12.312 5.395 1.00 0.00 H new ATOM 0 HB ILE A 15 0.211 12.345 3.988 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -1.808 10.095 3.902 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -2.133 11.513 2.923 1.00 0.00 H new ATOM 0 HG21 ILE A 15 0.584 10.207 5.191 1.00 0.00 H new ATOM 0 HG22 ILE A 15 0.373 11.554 6.335 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -0.964 10.417 6.044 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -0.839 9.833 1.632 1.00 0.00 H new ATOM 0 HD12 ILE A 15 0.121 11.314 1.864 1.00 0.00 H new ATOM 0 HD13 ILE A 15 0.450 9.875 2.858 1.00 0.00 H new ATOM 212 N GLU A 16 -0.946 13.171 7.317 1.00 0.00 N ATOM 213 CA GLU A 16 -0.362 13.974 8.433 1.00 0.00 C ATOM 214 C GLU A 16 -0.091 13.080 9.645 1.00 0.00 C ATOM 215 O GLU A 16 -0.718 13.198 10.679 1.00 0.00 O ATOM 216 CB GLU A 16 -1.341 15.084 8.825 1.00 0.00 C ATOM 217 CG GLU A 16 -2.770 14.541 8.788 1.00 0.00 C ATOM 218 CD GLU A 16 -3.701 15.501 9.532 1.00 0.00 C ATOM 219 OE1 GLU A 16 -3.547 16.699 9.357 1.00 0.00 O ATOM 220 OE2 GLU A 16 -4.553 15.022 10.262 1.00 0.00 O ATOM 0 H GLU A 16 -1.279 12.241 7.571 1.00 0.00 H new ATOM 0 HA GLU A 16 0.579 14.412 8.101 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -1.107 15.454 9.823 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -1.243 15.928 8.142 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -3.100 14.425 7.755 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -2.807 13.553 9.247 1.00 0.00 H new ATOM 227 N GLY A 17 0.847 12.194 9.515 1.00 0.00 N ATOM 228 CA GLY A 17 1.198 11.277 10.638 1.00 0.00 C ATOM 229 C GLY A 17 2.280 10.337 10.141 1.00 0.00 C ATOM 230 O GLY A 17 3.443 10.465 10.467 1.00 0.00 O ATOM 0 H GLY A 17 1.397 12.060 8.667 1.00 0.00 H new ATOM 0 HA2 GLY A 17 1.550 11.844 11.500 1.00 0.00 H new ATOM 0 HA3 GLY A 17 0.322 10.715 10.962 1.00 0.00 H new ATOM 234 N ARG A 18 1.897 9.418 9.315 1.00 0.00 N ATOM 235 CA ARG A 18 2.871 8.470 8.724 1.00 0.00 C ATOM 236 C ARG A 18 2.499 8.305 7.257 1.00 0.00 C ATOM 237 O ARG A 18 1.342 8.153 6.919 1.00 0.00 O ATOM 238 CB ARG A 18 2.805 7.128 9.439 1.00 0.00 C ATOM 239 CG ARG A 18 3.283 7.293 10.880 1.00 0.00 C ATOM 240 CD ARG A 18 3.280 5.931 11.577 1.00 0.00 C ATOM 241 NE ARG A 18 4.277 5.939 12.683 1.00 0.00 N ATOM 242 CZ ARG A 18 4.237 5.016 13.604 1.00 0.00 C ATOM 243 NH1 ARG A 18 3.320 4.089 13.560 1.00 0.00 N ATOM 244 NH2 ARG A 18 5.114 5.021 14.571 1.00 0.00 N ATOM 0 H ARG A 18 0.931 9.279 9.017 1.00 0.00 H new ATOM 0 HA ARG A 18 3.888 8.847 8.826 1.00 0.00 H new ATOM 0 HB2 ARG A 18 1.784 6.747 9.425 1.00 0.00 H new ATOM 0 HB3 ARG A 18 3.425 6.397 8.921 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.286 7.719 10.895 1.00 0.00 H new ATOM 0 HG3 ARG A 18 2.634 7.988 11.413 1.00 0.00 H new ATOM 0 HD2 ARG A 18 2.287 5.713 11.970 1.00 0.00 H new ATOM 0 HD3 ARG A 18 3.520 5.144 10.862 1.00 0.00 H new ATOM 0 HE ARG A 18 4.991 6.666 12.720 1.00 0.00 H new ATOM 0 HH11 ARG A 18 2.634 4.086 12.805 1.00 0.00 H new ATOM 0 HH12 ARG A 18 3.289 3.368 14.280 1.00 0.00 H new ATOM 0 HH21 ARG A 18 5.830 5.746 14.606 1.00 0.00 H new ATOM 0 HH22 ARG A 18 5.083 4.299 15.291 1.00 0.00 H new ATOM 258 N VAL A 19 3.455 8.372 6.380 1.00 0.00 N ATOM 259 CA VAL A 19 3.135 8.263 4.927 1.00 0.00 C ATOM 260 C VAL A 19 3.729 6.993 4.334 1.00 0.00 C ATOM 261 O VAL A 19 4.753 6.504 4.770 1.00 0.00 O ATOM 262 CB VAL A 19 3.722 9.473 4.196 1.00 0.00 C ATOM 263 CG1 VAL A 19 3.310 9.445 2.718 1.00 0.00 C ATOM 264 CG2 VAL A 19 3.201 10.761 4.839 1.00 0.00 C ATOM 0 H VAL A 19 4.443 8.497 6.601 1.00 0.00 H new ATOM 0 HA VAL A 19 2.052 8.231 4.810 1.00 0.00 H new ATOM 0 HB VAL A 19 4.809 9.437 4.268 1.00 0.00 H new ATOM 0 HG11 VAL A 19 3.732 10.310 2.206 1.00 0.00 H new ATOM 0 HG12 VAL A 19 3.682 8.531 2.254 1.00 0.00 H new ATOM 0 HG13 VAL A 19 2.223 9.474 2.643 1.00 0.00 H new ATOM 0 HG21 VAL A 19 3.619 11.623 4.318 1.00 0.00 H new ATOM 0 HG22 VAL A 19 2.114 10.788 4.770 1.00 0.00 H new ATOM 0 HG23 VAL A 19 3.499 10.791 5.887 1.00 0.00 H new ATOM 274 N VAL A 20 3.101 6.479 3.312 1.00 0.00 N ATOM 275 CA VAL A 20 3.621 5.263 2.637 1.00 0.00 C ATOM 276 C VAL A 20 3.909 5.644 1.193 1.00 0.00 C ATOM 277 O VAL A 20 3.019 5.994 0.451 1.00 0.00 O ATOM 278 CB VAL A 20 2.575 4.147 2.681 1.00 0.00 C ATOM 279 CG1 VAL A 20 2.878 3.112 1.592 1.00 0.00 C ATOM 280 CG2 VAL A 20 2.614 3.474 4.053 1.00 0.00 C ATOM 0 H VAL A 20 2.241 6.856 2.914 1.00 0.00 H new ATOM 0 HA VAL A 20 4.521 4.900 3.134 1.00 0.00 H new ATOM 0 HB VAL A 20 1.585 4.569 2.508 1.00 0.00 H new ATOM 0 HG11 VAL A 20 2.131 2.319 1.626 1.00 0.00 H new ATOM 0 HG12 VAL A 20 2.851 3.594 0.615 1.00 0.00 H new ATOM 0 HG13 VAL A 20 3.867 2.686 1.760 1.00 0.00 H new ATOM 0 HG21 VAL A 20 1.870 2.678 4.089 1.00 0.00 H new ATOM 0 HG22 VAL A 20 3.605 3.053 4.224 1.00 0.00 H new ATOM 0 HG23 VAL A 20 2.395 4.211 4.826 1.00 0.00 H new ATOM 290 N ASN A 21 5.141 5.604 0.788 1.00 0.00 N ATOM 291 CA ASN A 21 5.464 5.992 -0.609 1.00 0.00 C ATOM 292 C ASN A 21 5.358 4.771 -1.516 1.00 0.00 C ATOM 293 O ASN A 21 6.201 3.895 -1.503 1.00 0.00 O ATOM 294 CB ASN A 21 6.877 6.560 -0.663 1.00 0.00 C ATOM 295 CG ASN A 21 6.889 7.965 -0.058 1.00 0.00 C ATOM 296 OD1 ASN A 21 6.047 8.259 0.895 1.00 0.00 O flip ATOM 297 ND2 ASN A 21 7.671 8.805 -0.457 1.00 0.00 N flip ATOM 0 H ASN A 21 5.937 5.321 1.360 1.00 0.00 H new ATOM 0 HA ASN A 21 4.759 6.750 -0.950 1.00 0.00 H new ATOM 0 HB2 ASN A 21 7.561 5.912 -0.116 1.00 0.00 H new ATOM 0 HB3 ASN A 21 7.227 6.594 -1.695 1.00 0.00 H new ATOM 0 HD21 ASN A 21 8.329 8.576 -1.202 1.00 0.00 H new ATOM 0 HD22 ASN A 21 7.669 9.739 -0.047 1.00 0.00 H new ATOM 304 N ALA A 22 4.324 4.709 -2.307 1.00 0.00 N ATOM 305 CA ALA A 22 4.149 3.548 -3.222 1.00 0.00 C ATOM 306 C ALA A 22 3.466 4.025 -4.500 1.00 0.00 C ATOM 307 O ALA A 22 2.847 5.071 -4.527 1.00 0.00 O ATOM 308 CB ALA A 22 3.276 2.495 -2.542 1.00 0.00 C ATOM 0 H ALA A 22 3.590 5.415 -2.359 1.00 0.00 H new ATOM 0 HA ALA A 22 5.120 3.114 -3.461 1.00 0.00 H new ATOM 0 HB1 ALA A 22 3.146 1.643 -3.210 1.00 0.00 H new ATOM 0 HB2 ALA A 22 3.756 2.164 -1.621 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.302 2.925 -2.309 1.00 0.00 H new ATOM 314 N MET A 23 3.576 3.280 -5.565 1.00 0.00 N ATOM 315 CA MET A 23 2.932 3.711 -6.834 1.00 0.00 C ATOM 316 C MET A 23 3.491 5.071 -7.207 1.00 0.00 C ATOM 317 O MET A 23 2.937 5.798 -8.006 1.00 0.00 O ATOM 318 CB MET A 23 1.420 3.827 -6.637 1.00 0.00 C ATOM 319 CG MET A 23 0.888 2.606 -5.881 1.00 0.00 C ATOM 320 SD MET A 23 0.824 1.192 -7.008 1.00 0.00 S ATOM 321 CE MET A 23 1.263 -0.094 -5.813 1.00 0.00 C ATOM 0 H MET A 23 4.082 2.395 -5.610 1.00 0.00 H new ATOM 0 HA MET A 23 3.132 2.983 -7.620 1.00 0.00 H new ATOM 0 HB2 MET A 23 1.187 4.736 -6.083 1.00 0.00 H new ATOM 0 HB3 MET A 23 0.925 3.908 -7.605 1.00 0.00 H new ATOM 0 HG2 MET A 23 1.532 2.380 -5.031 1.00 0.00 H new ATOM 0 HG3 MET A 23 -0.105 2.814 -5.482 1.00 0.00 H new ATOM 0 HE1 MET A 23 1.658 -0.962 -6.341 1.00 0.00 H new ATOM 0 HE2 MET A 23 2.019 0.289 -5.128 1.00 0.00 H new ATOM 0 HE3 MET A 23 0.376 -0.385 -5.249 1.00 0.00 H new ATOM 331 N GLY A 24 4.580 5.420 -6.603 1.00 0.00 N ATOM 332 CA GLY A 24 5.195 6.743 -6.876 1.00 0.00 C ATOM 333 C GLY A 24 4.301 7.809 -6.255 1.00 0.00 C ATOM 334 O GLY A 24 4.258 8.944 -6.689 1.00 0.00 O ATOM 0 H GLY A 24 5.078 4.843 -5.925 1.00 0.00 H new ATOM 0 HA2 GLY A 24 6.198 6.792 -6.453 1.00 0.00 H new ATOM 0 HA3 GLY A 24 5.293 6.905 -7.949 1.00 0.00 H new ATOM 338 N LYS A 25 3.569 7.429 -5.245 1.00 0.00 N ATOM 339 CA LYS A 25 2.637 8.376 -4.572 1.00 0.00 C ATOM 340 C LYS A 25 2.847 8.325 -3.060 1.00 0.00 C ATOM 341 O LYS A 25 3.901 7.978 -2.570 1.00 0.00 O ATOM 342 CB LYS A 25 1.198 7.951 -4.883 1.00 0.00 C ATOM 343 CG LYS A 25 0.919 8.087 -6.388 1.00 0.00 C ATOM 344 CD LYS A 25 -0.391 8.856 -6.605 1.00 0.00 C ATOM 345 CE LYS A 25 -0.137 10.359 -6.463 1.00 0.00 C ATOM 346 NZ LYS A 25 0.666 10.839 -7.624 1.00 0.00 N ATOM 0 H LYS A 25 3.578 6.488 -4.852 1.00 0.00 H new ATOM 0 HA LYS A 25 2.825 9.388 -4.930 1.00 0.00 H new ATOM 0 HB2 LYS A 25 1.039 6.920 -4.568 1.00 0.00 H new ATOM 0 HB3 LYS A 25 0.499 8.568 -4.319 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.743 8.609 -6.874 1.00 0.00 H new ATOM 0 HG3 LYS A 25 0.852 7.100 -6.846 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -0.793 8.637 -7.594 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -1.138 8.533 -5.879 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -1.084 10.896 -6.416 1.00 0.00 H new ATOM 0 HE3 LYS A 25 0.392 10.563 -5.532 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 0.465 11.845 -7.792 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 1.678 10.717 -7.420 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 0.415 10.290 -8.471 1.00 0.00 H new ATOM 360 N GLN A 26 1.828 8.668 -2.332 1.00 0.00 N ATOM 361 CA GLN A 26 1.883 8.656 -0.849 1.00 0.00 C ATOM 362 C GLN A 26 0.570 8.035 -0.369 1.00 0.00 C ATOM 363 O GLN A 26 -0.464 8.251 -0.969 1.00 0.00 O ATOM 364 CB GLN A 26 2.006 10.101 -0.360 1.00 0.00 C ATOM 365 CG GLN A 26 3.453 10.584 -0.582 1.00 0.00 C ATOM 366 CD GLN A 26 3.476 12.066 -0.977 1.00 0.00 C ATOM 367 OE1 GLN A 26 2.358 12.731 -1.065 1.00 0.00 O flip ATOM 368 NE2 GLN A 26 4.530 12.624 -1.211 1.00 0.00 N flip ATOM 0 H GLN A 26 0.931 8.966 -2.716 1.00 0.00 H new ATOM 0 HA GLN A 26 2.731 8.087 -0.468 1.00 0.00 H new ATOM 0 HB2 GLN A 26 1.308 10.742 -0.899 1.00 0.00 H new ATOM 0 HB3 GLN A 26 1.746 10.164 0.697 1.00 0.00 H new ATOM 0 HG2 GLN A 26 4.035 10.436 0.328 1.00 0.00 H new ATOM 0 HG3 GLN A 26 3.925 9.987 -1.362 1.00 0.00 H new ATOM 0 HE21 GLN A 26 5.407 12.107 -1.143 1.00 0.00 H new ATOM 0 HE22 GLN A 26 4.538 13.609 -1.475 1.00 0.00 H new ATOM 377 N TRP A 27 0.581 7.240 0.668 1.00 0.00 N ATOM 378 CA TRP A 27 -0.697 6.605 1.103 1.00 0.00 C ATOM 379 C TRP A 27 -0.778 6.562 2.625 1.00 0.00 C ATOM 380 O TRP A 27 0.191 6.268 3.295 1.00 0.00 O ATOM 381 CB TRP A 27 -0.737 5.175 0.555 1.00 0.00 C ATOM 382 CG TRP A 27 -0.518 5.196 -0.924 1.00 0.00 C ATOM 383 CD1 TRP A 27 0.686 5.252 -1.538 1.00 0.00 C ATOM 384 CD2 TRP A 27 -1.510 5.158 -1.981 1.00 0.00 C ATOM 385 NE1 TRP A 27 0.491 5.259 -2.908 1.00 0.00 N ATOM 386 CE2 TRP A 27 -0.851 5.203 -3.229 1.00 0.00 C ATOM 387 CE3 TRP A 27 -2.908 5.093 -1.971 1.00 0.00 C ATOM 388 CZ2 TRP A 27 -1.560 5.183 -4.431 1.00 0.00 C ATOM 389 CZ3 TRP A 27 -3.628 5.073 -3.170 1.00 0.00 C ATOM 390 CH2 TRP A 27 -2.958 5.119 -4.401 1.00 0.00 C ATOM 0 H TRP A 27 1.404 7.006 1.224 1.00 0.00 H new ATOM 0 HA TRP A 27 -1.539 7.185 0.725 1.00 0.00 H new ATOM 0 HB2 TRP A 27 0.030 4.569 1.037 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -1.698 4.714 0.784 1.00 0.00 H new ATOM 0 HD1 TRP A 27 1.644 5.286 -1.040 1.00 0.00 H new ATOM 0 HE1 TRP A 27 1.244 5.300 -3.595 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -3.435 5.058 -1.029 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -1.035 5.217 -5.374 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -4.707 5.022 -3.148 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -3.519 5.105 -5.324 1.00 0.00 H new ATOM 401 N HIS A 28 -1.935 6.818 3.190 1.00 0.00 N ATOM 402 CA HIS A 28 -2.033 6.738 4.673 1.00 0.00 C ATOM 403 C HIS A 28 -1.564 5.339 5.064 1.00 0.00 C ATOM 404 O HIS A 28 -1.909 4.364 4.426 1.00 0.00 O ATOM 405 CB HIS A 28 -3.481 6.923 5.142 1.00 0.00 C ATOM 406 CG HIS A 28 -3.840 8.382 5.183 1.00 0.00 C ATOM 407 ND1 HIS A 28 -4.812 8.923 4.358 1.00 0.00 N ATOM 408 CD2 HIS A 28 -3.386 9.418 5.959 1.00 0.00 C ATOM 409 CE1 HIS A 28 -4.912 10.233 4.654 1.00 0.00 C ATOM 410 NE2 HIS A 28 -4.064 10.586 5.623 1.00 0.00 N ATOM 0 H HIS A 28 -2.792 7.072 2.699 1.00 0.00 H new ATOM 0 HA HIS A 28 -1.430 7.522 5.132 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -4.157 6.395 4.470 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -3.608 6.484 6.131 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -5.353 8.421 3.654 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -2.619 9.339 6.715 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -5.594 10.914 4.167 1.00 0.00 H new ATOM 418 N VAL A 29 -0.784 5.219 6.089 1.00 0.00 N ATOM 419 CA VAL A 29 -0.305 3.874 6.486 1.00 0.00 C ATOM 420 C VAL A 29 -1.510 2.962 6.711 1.00 0.00 C ATOM 421 O VAL A 29 -1.389 1.754 6.746 1.00 0.00 O ATOM 422 CB VAL A 29 0.505 3.995 7.774 1.00 0.00 C ATOM 423 CG1 VAL A 29 0.567 2.640 8.480 1.00 0.00 C ATOM 424 CG2 VAL A 29 1.919 4.458 7.428 1.00 0.00 C ATOM 0 H VAL A 29 -0.456 5.991 6.670 1.00 0.00 H new ATOM 0 HA VAL A 29 0.324 3.452 5.703 1.00 0.00 H new ATOM 0 HB VAL A 29 0.030 4.717 8.438 1.00 0.00 H new ATOM 0 HG11 VAL A 29 1.147 2.734 9.398 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -0.443 2.309 8.721 1.00 0.00 H new ATOM 0 HG13 VAL A 29 1.042 1.910 7.825 1.00 0.00 H new ATOM 0 HG21 VAL A 29 2.506 4.548 8.342 1.00 0.00 H new ATOM 0 HG22 VAL A 29 2.388 3.731 6.765 1.00 0.00 H new ATOM 0 HG23 VAL A 29 1.873 5.426 6.930 1.00 0.00 H new ATOM 434 N GLU A 30 -2.669 3.536 6.878 1.00 0.00 N ATOM 435 CA GLU A 30 -3.881 2.706 7.119 1.00 0.00 C ATOM 436 C GLU A 30 -4.646 2.469 5.808 1.00 0.00 C ATOM 437 O GLU A 30 -5.368 1.500 5.677 1.00 0.00 O ATOM 438 CB GLU A 30 -4.788 3.417 8.134 1.00 0.00 C ATOM 439 CG GLU A 30 -5.704 4.417 7.417 1.00 0.00 C ATOM 440 CD GLU A 30 -6.180 5.480 8.408 1.00 0.00 C ATOM 441 OE1 GLU A 30 -5.338 6.175 8.953 1.00 0.00 O ATOM 442 OE2 GLU A 30 -7.380 5.581 8.607 1.00 0.00 O ATOM 0 H GLU A 30 -2.829 4.543 6.858 1.00 0.00 H new ATOM 0 HA GLU A 30 -3.574 1.738 7.515 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -5.389 2.684 8.672 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -4.180 3.936 8.875 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -5.170 4.888 6.592 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -6.560 3.897 6.987 1.00 0.00 H new ATOM 449 N HIS A 31 -4.508 3.339 4.838 1.00 0.00 N ATOM 450 CA HIS A 31 -5.250 3.139 3.553 1.00 0.00 C ATOM 451 C HIS A 31 -4.373 2.407 2.542 1.00 0.00 C ATOM 452 O HIS A 31 -4.843 1.981 1.506 1.00 0.00 O ATOM 453 CB HIS A 31 -5.681 4.494 2.975 1.00 0.00 C ATOM 454 CG HIS A 31 -6.701 5.129 3.885 1.00 0.00 C ATOM 455 ND1 HIS A 31 -6.878 6.508 3.978 1.00 0.00 N ATOM 456 CD2 HIS A 31 -7.617 4.578 4.751 1.00 0.00 C ATOM 457 CE1 HIS A 31 -7.863 6.726 4.870 1.00 0.00 C ATOM 458 NE2 HIS A 31 -8.345 5.587 5.368 1.00 0.00 N ATOM 0 H HIS A 31 -3.920 4.171 4.878 1.00 0.00 H new ATOM 0 HA HIS A 31 -6.136 2.537 3.756 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -4.815 5.148 2.870 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -6.102 4.359 1.979 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -7.750 3.520 4.925 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -8.220 7.706 5.149 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -9.090 5.480 6.056 1.00 0.00 H new ATOM 466 N PHE A 32 -3.117 2.217 2.831 1.00 0.00 N ATOM 467 CA PHE A 32 -2.268 1.468 1.867 1.00 0.00 C ATOM 468 C PHE A 32 -2.544 -0.007 2.089 1.00 0.00 C ATOM 469 O PHE A 32 -2.166 -0.576 3.094 1.00 0.00 O ATOM 470 CB PHE A 32 -0.783 1.760 2.084 1.00 0.00 C ATOM 471 CG PHE A 32 -0.019 1.272 0.872 1.00 0.00 C ATOM 472 CD1 PHE A 32 -0.295 1.812 -0.393 1.00 0.00 C ATOM 473 CD2 PHE A 32 0.948 0.270 1.006 1.00 0.00 C ATOM 474 CE1 PHE A 32 0.396 1.350 -1.516 1.00 0.00 C ATOM 475 CE2 PHE A 32 1.636 -0.192 -0.122 1.00 0.00 C ATOM 476 CZ PHE A 32 1.360 0.347 -1.382 1.00 0.00 C ATOM 0 H PHE A 32 -2.649 2.541 3.677 1.00 0.00 H new ATOM 0 HA PHE A 32 -2.506 1.770 0.847 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -0.624 2.829 2.228 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -0.426 1.260 2.984 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -1.042 2.585 -0.499 1.00 0.00 H new ATOM 0 HD2 PHE A 32 1.163 -0.147 1.979 1.00 0.00 H new ATOM 0 HE1 PHE A 32 0.185 1.769 -2.489 1.00 0.00 H new ATOM 0 HE2 PHE A 32 2.382 -0.966 -0.019 1.00 0.00 H new ATOM 0 HZ PHE A 32 1.891 -0.011 -2.251 1.00 0.00 H new ATOM 486 N VAL A 33 -3.250 -0.617 1.186 1.00 0.00 N ATOM 487 CA VAL A 33 -3.613 -2.045 1.365 1.00 0.00 C ATOM 488 C VAL A 33 -3.359 -2.840 0.094 1.00 0.00 C ATOM 489 O VAL A 33 -3.018 -2.312 -0.946 1.00 0.00 O ATOM 490 CB VAL A 33 -5.106 -2.129 1.677 1.00 0.00 C ATOM 491 CG1 VAL A 33 -5.441 -1.319 2.938 1.00 0.00 C ATOM 492 CG2 VAL A 33 -5.894 -1.574 0.484 1.00 0.00 C ATOM 0 H VAL A 33 -3.593 -0.187 0.327 1.00 0.00 H new ATOM 0 HA VAL A 33 -3.006 -2.457 2.172 1.00 0.00 H new ATOM 0 HB VAL A 33 -5.377 -3.170 1.854 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -6.509 -1.391 3.144 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -4.881 -1.716 3.785 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -5.171 -0.274 2.782 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -6.962 -1.629 0.696 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -5.611 -0.535 0.313 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -5.670 -2.163 -0.406 1.00 0.00 H new ATOM 502 N CYS A 34 -3.558 -4.119 0.188 1.00 0.00 N ATOM 503 CA CYS A 34 -3.379 -5.010 -0.983 1.00 0.00 C ATOM 504 C CYS A 34 -4.386 -4.631 -2.067 1.00 0.00 C ATOM 505 O CYS A 34 -5.477 -4.178 -1.785 1.00 0.00 O ATOM 506 CB CYS A 34 -3.624 -6.444 -0.528 1.00 0.00 C ATOM 507 SG CYS A 34 -4.027 -7.495 -1.946 1.00 0.00 S ATOM 0 H CYS A 34 -3.843 -4.594 1.045 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.372 -4.912 -1.388 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.738 -6.828 -0.022 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -4.440 -6.469 0.195 1.00 0.00 H new ATOM 0 HG CYS A 34 -4.057 -8.739 -1.570 1.00 0.00 H new ATOM 512 N ALA A 35 -4.027 -4.810 -3.306 1.00 0.00 N ATOM 513 CA ALA A 35 -4.958 -4.460 -4.410 1.00 0.00 C ATOM 514 C ALA A 35 -5.803 -5.686 -4.779 1.00 0.00 C ATOM 515 O ALA A 35 -6.230 -5.842 -5.905 1.00 0.00 O ATOM 516 CB ALA A 35 -4.136 -4.012 -5.616 1.00 0.00 C ATOM 0 H ALA A 35 -3.126 -5.185 -3.602 1.00 0.00 H new ATOM 0 HA ALA A 35 -5.624 -3.656 -4.098 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -4.805 -3.751 -6.436 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -3.537 -3.142 -5.346 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -3.478 -4.822 -5.929 1.00 0.00 H new ATOM 522 N LYS A 36 -6.044 -6.557 -3.833 1.00 0.00 N ATOM 523 CA LYS A 36 -6.861 -7.781 -4.117 1.00 0.00 C ATOM 524 C LYS A 36 -7.803 -8.071 -2.945 1.00 0.00 C ATOM 525 O LYS A 36 -8.875 -8.615 -3.122 1.00 0.00 O ATOM 526 CB LYS A 36 -5.932 -8.985 -4.309 1.00 0.00 C ATOM 527 CG LYS A 36 -6.746 -10.220 -4.709 1.00 0.00 C ATOM 528 CD LYS A 36 -7.464 -9.965 -6.042 1.00 0.00 C ATOM 529 CE LYS A 36 -7.609 -11.281 -6.813 1.00 0.00 C ATOM 530 NZ LYS A 36 -8.721 -11.159 -7.798 1.00 0.00 N ATOM 0 H LYS A 36 -5.710 -6.475 -2.873 1.00 0.00 H new ATOM 0 HA LYS A 36 -7.445 -7.609 -5.021 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -5.191 -8.764 -5.077 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -5.385 -9.183 -3.387 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -6.089 -11.085 -4.800 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -7.475 -10.453 -3.932 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -8.446 -9.530 -5.859 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -6.902 -9.245 -6.636 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -6.678 -11.518 -7.327 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -7.809 -12.100 -6.122 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -8.820 -12.052 -8.322 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -9.608 -10.952 -7.296 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -8.512 -10.388 -8.464 1.00 0.00 H new ATOM 544 N CYS A 37 -7.402 -7.736 -1.747 1.00 0.00 N ATOM 545 CA CYS A 37 -8.264 -8.020 -0.558 1.00 0.00 C ATOM 546 C CYS A 37 -8.394 -6.768 0.308 1.00 0.00 C ATOM 547 O CYS A 37 -9.173 -6.732 1.241 1.00 0.00 O ATOM 548 CB CYS A 37 -7.614 -9.129 0.260 1.00 0.00 C ATOM 549 SG CYS A 37 -6.038 -8.529 0.905 1.00 0.00 S ATOM 0 H CYS A 37 -6.515 -7.278 -1.539 1.00 0.00 H new ATOM 0 HA CYS A 37 -9.256 -8.324 -0.892 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -8.268 -9.427 1.079 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -7.457 -10.012 -0.359 1.00 0.00 H new ATOM 0 HG CYS A 37 -5.214 -8.328 -0.080 1.00 0.00 H new ATOM 554 N GLU A 38 -7.636 -5.747 0.016 1.00 0.00 N ATOM 555 CA GLU A 38 -7.706 -4.502 0.817 1.00 0.00 C ATOM 556 C GLU A 38 -7.262 -4.768 2.252 1.00 0.00 C ATOM 557 O GLU A 38 -7.901 -4.350 3.196 1.00 0.00 O ATOM 558 CB GLU A 38 -9.132 -3.938 0.805 1.00 0.00 C ATOM 559 CG GLU A 38 -9.499 -3.514 -0.620 1.00 0.00 C ATOM 560 CD GLU A 38 -8.810 -2.191 -0.955 1.00 0.00 C ATOM 561 OE1 GLU A 38 -9.159 -1.192 -0.347 1.00 0.00 O ATOM 562 OE2 GLU A 38 -7.944 -2.198 -1.815 1.00 0.00 O ATOM 0 H GLU A 38 -6.965 -5.726 -0.752 1.00 0.00 H new ATOM 0 HA GLU A 38 -7.034 -3.768 0.372 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -9.835 -4.689 1.165 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -9.203 -3.085 1.480 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -9.195 -4.284 -1.329 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -10.580 -3.406 -0.711 1.00 0.00 H new ATOM 569 N LYS A 39 -6.146 -5.427 2.421 1.00 0.00 N ATOM 570 CA LYS A 39 -5.624 -5.684 3.793 1.00 0.00 C ATOM 571 C LYS A 39 -4.493 -4.674 4.051 1.00 0.00 C ATOM 572 O LYS A 39 -3.452 -4.761 3.431 1.00 0.00 O ATOM 573 CB LYS A 39 -5.073 -7.108 3.885 1.00 0.00 C ATOM 574 CG LYS A 39 -4.909 -7.505 5.359 1.00 0.00 C ATOM 575 CD LYS A 39 -3.462 -7.273 5.805 1.00 0.00 C ATOM 576 CE LYS A 39 -3.307 -7.687 7.270 1.00 0.00 C ATOM 577 NZ LYS A 39 -1.951 -7.304 7.753 1.00 0.00 N ATOM 0 H LYS A 39 -5.572 -5.799 1.664 1.00 0.00 H new ATOM 0 HA LYS A 39 -6.418 -5.575 4.531 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -5.748 -7.802 3.384 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -4.113 -7.171 3.372 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -5.588 -6.920 5.980 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -5.177 -8.553 5.494 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -2.781 -7.849 5.179 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -3.196 -6.223 5.683 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -4.071 -7.204 7.878 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -3.451 -8.763 7.372 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -1.845 -7.585 8.749 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -1.229 -7.785 7.179 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -1.831 -6.274 7.669 1.00 0.00 H new ATOM 591 N PRO A 40 -4.734 -3.716 4.917 1.00 0.00 N ATOM 592 CA PRO A 40 -3.745 -2.661 5.204 1.00 0.00 C ATOM 593 C PRO A 40 -2.523 -3.199 5.938 1.00 0.00 C ATOM 594 O PRO A 40 -2.621 -3.987 6.858 1.00 0.00 O ATOM 595 CB PRO A 40 -4.484 -1.660 6.096 1.00 0.00 C ATOM 596 CG PRO A 40 -5.850 -2.279 6.462 1.00 0.00 C ATOM 597 CD PRO A 40 -5.992 -3.597 5.680 1.00 0.00 C ATOM 0 HA PRO A 40 -3.371 -2.220 4.280 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -3.906 -1.450 6.996 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -4.620 -0.712 5.576 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -5.912 -2.462 7.535 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -6.660 -1.595 6.209 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -6.129 -4.444 6.352 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -6.857 -3.573 5.017 1.00 0.00 H new ATOM 605 N PHE A 41 -1.375 -2.735 5.548 1.00 0.00 N ATOM 606 CA PHE A 41 -0.116 -3.162 6.230 1.00 0.00 C ATOM 607 C PHE A 41 0.252 -2.121 7.288 1.00 0.00 C ATOM 608 O PHE A 41 1.321 -1.545 7.257 1.00 0.00 O ATOM 609 CB PHE A 41 1.031 -3.272 5.225 1.00 0.00 C ATOM 610 CG PHE A 41 0.494 -3.700 3.886 1.00 0.00 C ATOM 611 CD1 PHE A 41 -0.084 -2.758 3.029 1.00 0.00 C ATOM 612 CD2 PHE A 41 0.586 -5.038 3.499 1.00 0.00 C ATOM 613 CE1 PHE A 41 -0.571 -3.161 1.778 1.00 0.00 C ATOM 614 CE2 PHE A 41 0.099 -5.440 2.255 1.00 0.00 C ATOM 615 CZ PHE A 41 -0.479 -4.504 1.392 1.00 0.00 C ATOM 0 H PHE A 41 -1.248 -2.074 4.782 1.00 0.00 H new ATOM 0 HA PHE A 41 -0.278 -4.137 6.690 1.00 0.00 H new ATOM 0 HB2 PHE A 41 1.540 -2.313 5.133 1.00 0.00 H new ATOM 0 HB3 PHE A 41 1.769 -3.992 5.578 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -0.155 -1.723 3.330 1.00 0.00 H new ATOM 0 HD2 PHE A 41 1.034 -5.762 4.163 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -1.017 -2.437 1.112 1.00 0.00 H new ATOM 0 HE2 PHE A 41 0.169 -6.476 1.958 1.00 0.00 H new ATOM 0 HZ PHE A 41 -0.854 -4.816 0.429 1.00 0.00 H new ATOM 625 N LEU A 42 -0.624 -1.871 8.217 1.00 0.00 N ATOM 626 CA LEU A 42 -0.325 -0.858 9.274 1.00 0.00 C ATOM 627 C LEU A 42 1.139 -0.979 9.697 1.00 0.00 C ATOM 628 O LEU A 42 1.891 -0.026 9.649 1.00 0.00 O ATOM 629 CB LEU A 42 -1.224 -1.115 10.487 1.00 0.00 C ATOM 630 CG LEU A 42 -2.548 -0.369 10.307 1.00 0.00 C ATOM 631 CD1 LEU A 42 -3.203 -0.839 9.023 1.00 0.00 C ATOM 632 CD2 LEU A 42 -3.479 -0.661 11.484 1.00 0.00 C ATOM 0 H LEU A 42 -1.536 -2.322 8.294 1.00 0.00 H new ATOM 0 HA LEU A 42 -0.510 0.143 8.883 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -1.408 -2.184 10.597 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -0.727 -0.782 11.398 1.00 0.00 H new ATOM 0 HG LEU A 42 -2.357 0.703 10.263 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -4.148 -0.314 8.883 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -2.544 -0.630 8.181 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -3.389 -1.912 9.081 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -4.418 -0.126 11.346 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -3.676 -1.732 11.535 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -3.007 -0.334 12.411 1.00 0.00 H new ATOM 644 N GLY A 43 1.543 -2.145 10.108 1.00 0.00 N ATOM 645 CA GLY A 43 2.958 -2.345 10.536 1.00 0.00 C ATOM 646 C GLY A 43 3.499 -3.642 9.933 1.00 0.00 C ATOM 647 O GLY A 43 4.347 -4.295 10.510 1.00 0.00 O ATOM 0 H GLY A 43 0.953 -2.975 10.167 1.00 0.00 H new ATOM 0 HA2 GLY A 43 3.568 -1.501 10.215 1.00 0.00 H new ATOM 0 HA3 GLY A 43 3.017 -2.386 11.624 1.00 0.00 H new ATOM 651 N HIS A 44 3.016 -4.021 8.780 1.00 0.00 N ATOM 652 CA HIS A 44 3.506 -5.284 8.142 1.00 0.00 C ATOM 653 C HIS A 44 4.250 -4.960 6.847 1.00 0.00 C ATOM 654 O HIS A 44 4.725 -3.860 6.642 1.00 0.00 O ATOM 655 CB HIS A 44 2.321 -6.201 7.828 1.00 0.00 C ATOM 656 CG HIS A 44 1.321 -6.122 8.945 1.00 0.00 C ATOM 657 ND1 HIS A 44 0.509 -5.104 9.370 1.00 0.00 N flip ATOM 658 CD2 HIS A 44 1.062 -7.191 9.788 1.00 0.00 C flip ATOM 659 CE1 HIS A 44 -0.246 -5.528 10.459 1.00 0.00 C flip ATOM 660 NE2 HIS A 44 0.127 -6.793 10.670 1.00 0.00 N flip ATOM 0 H HIS A 44 2.306 -3.515 8.251 1.00 0.00 H new ATOM 0 HA HIS A 44 4.183 -5.787 8.832 1.00 0.00 H new ATOM 0 HB2 HIS A 44 1.857 -5.905 6.887 1.00 0.00 H new ATOM 0 HB3 HIS A 44 2.664 -7.228 7.704 1.00 0.00 H new ATOM 0 HD2 HIS A 44 1.526 -8.165 9.745 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -0.976 -4.957 11.014 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -0.251 -7.385 11.410 1.00 0.00 H new ATOM 668 N ARG A 45 4.355 -5.925 5.975 1.00 0.00 N ATOM 669 CA ARG A 45 5.071 -5.713 4.679 1.00 0.00 C ATOM 670 C ARG A 45 4.076 -5.834 3.525 1.00 0.00 C ATOM 671 O ARG A 45 3.146 -6.613 3.577 1.00 0.00 O ATOM 672 CB ARG A 45 6.163 -6.781 4.525 1.00 0.00 C ATOM 673 CG ARG A 45 6.627 -6.848 3.066 1.00 0.00 C ATOM 674 CD ARG A 45 7.990 -7.540 2.993 1.00 0.00 C ATOM 675 NE ARG A 45 9.018 -6.681 3.649 1.00 0.00 N ATOM 676 CZ ARG A 45 10.178 -7.183 3.971 1.00 0.00 C ATOM 677 NH1 ARG A 45 10.441 -8.436 3.719 1.00 0.00 N ATOM 678 NH2 ARG A 45 11.077 -6.431 4.545 1.00 0.00 N ATOM 0 H ARG A 45 3.972 -6.862 6.104 1.00 0.00 H new ATOM 0 HA ARG A 45 5.524 -4.721 4.667 1.00 0.00 H new ATOM 0 HB2 ARG A 45 7.007 -6.546 5.173 1.00 0.00 H new ATOM 0 HB3 ARG A 45 5.780 -7.752 4.839 1.00 0.00 H new ATOM 0 HG2 ARG A 45 5.898 -7.394 2.467 1.00 0.00 H new ATOM 0 HG3 ARG A 45 6.695 -5.843 2.649 1.00 0.00 H new ATOM 0 HD2 ARG A 45 7.944 -8.511 3.486 1.00 0.00 H new ATOM 0 HD3 ARG A 45 8.262 -7.722 1.953 1.00 0.00 H new ATOM 0 HE ARG A 45 8.814 -5.701 3.846 1.00 0.00 H new ATOM 0 HH11 ARG A 45 9.739 -9.024 3.270 1.00 0.00 H new ATOM 0 HH12 ARG A 45 11.349 -8.827 3.971 1.00 0.00 H new ATOM 0 HH21 ARG A 45 10.872 -5.451 4.742 1.00 0.00 H new ATOM 0 HH22 ARG A 45 11.984 -6.823 4.797 1.00 0.00 H new ATOM 692 N HIS A 46 4.269 -5.074 2.477 1.00 0.00 N ATOM 693 CA HIS A 46 3.337 -5.152 1.313 1.00 0.00 C ATOM 694 C HIS A 46 4.097 -5.620 0.078 1.00 0.00 C ATOM 695 O HIS A 46 5.311 -5.675 0.059 1.00 0.00 O ATOM 696 CB HIS A 46 2.734 -3.782 1.027 1.00 0.00 C ATOM 697 CG HIS A 46 3.814 -2.738 1.093 1.00 0.00 C ATOM 698 ND1 HIS A 46 4.151 -2.094 2.271 1.00 0.00 N ATOM 699 CD2 HIS A 46 4.643 -2.219 0.129 1.00 0.00 C ATOM 700 CE1 HIS A 46 5.144 -1.230 1.992 1.00 0.00 C ATOM 701 NE2 HIS A 46 5.483 -1.266 0.699 1.00 0.00 N ATOM 0 H HIS A 46 5.031 -4.404 2.378 1.00 0.00 H new ATOM 0 HA HIS A 46 2.541 -5.857 1.552 1.00 0.00 H new ATOM 0 HB2 HIS A 46 2.267 -3.776 0.042 1.00 0.00 H new ATOM 0 HB3 HIS A 46 1.952 -3.558 1.752 1.00 0.00 H new ATOM 0 HD2 HIS A 46 4.643 -2.506 -0.912 1.00 0.00 H new ATOM 0 HE1 HIS A 46 5.610 -0.586 2.723 1.00 0.00 H new ATOM 0 HE2 HIS A 46 6.202 -0.714 0.231 1.00 0.00 H new ATOM 709 N TYR A 47 3.377 -5.977 -0.944 1.00 0.00 N ATOM 710 CA TYR A 47 4.017 -6.470 -2.191 1.00 0.00 C ATOM 711 C TYR A 47 3.407 -5.730 -3.387 1.00 0.00 C ATOM 712 O TYR A 47 2.216 -5.497 -3.439 1.00 0.00 O ATOM 713 CB TYR A 47 3.763 -7.973 -2.265 1.00 0.00 C ATOM 714 CG TYR A 47 4.102 -8.568 -0.912 1.00 0.00 C ATOM 715 CD1 TYR A 47 3.291 -8.292 0.201 1.00 0.00 C ATOM 716 CD2 TYR A 47 5.244 -9.361 -0.756 1.00 0.00 C ATOM 717 CE1 TYR A 47 3.622 -8.808 1.457 1.00 0.00 C ATOM 718 CE2 TYR A 47 5.574 -9.871 0.506 1.00 0.00 C ATOM 719 CZ TYR A 47 4.766 -9.594 1.609 1.00 0.00 C ATOM 720 OH TYR A 47 5.102 -10.093 2.851 1.00 0.00 O ATOM 0 H TYR A 47 2.358 -5.948 -0.969 1.00 0.00 H new ATOM 0 HA TYR A 47 5.091 -6.286 -2.202 1.00 0.00 H new ATOM 0 HB2 TYR A 47 2.722 -8.172 -2.520 1.00 0.00 H new ATOM 0 HB3 TYR A 47 4.375 -8.426 -3.045 1.00 0.00 H new ATOM 0 HD1 TYR A 47 2.409 -7.679 0.086 1.00 0.00 H new ATOM 0 HD2 TYR A 47 5.871 -9.580 -1.608 1.00 0.00 H new ATOM 0 HE1 TYR A 47 2.993 -8.599 2.310 1.00 0.00 H new ATOM 0 HE2 TYR A 47 6.457 -10.481 0.626 1.00 0.00 H new ATOM 0 HH TYR A 47 4.405 -9.857 3.498 1.00 0.00 H new ATOM 730 N GLU A 48 4.221 -5.321 -4.329 1.00 0.00 N ATOM 731 CA GLU A 48 3.694 -4.548 -5.500 1.00 0.00 C ATOM 732 C GLU A 48 3.656 -5.404 -6.765 1.00 0.00 C ATOM 733 O GLU A 48 4.470 -6.282 -6.970 1.00 0.00 O ATOM 734 CB GLU A 48 4.605 -3.340 -5.747 1.00 0.00 C ATOM 735 CG GLU A 48 4.237 -2.213 -4.782 1.00 0.00 C ATOM 736 CD GLU A 48 5.356 -1.171 -4.761 1.00 0.00 C ATOM 737 OE1 GLU A 48 6.317 -1.376 -4.038 1.00 0.00 O ATOM 738 OE2 GLU A 48 5.232 -0.184 -5.468 1.00 0.00 O ATOM 0 H GLU A 48 5.227 -5.488 -4.339 1.00 0.00 H new ATOM 0 HA GLU A 48 2.677 -4.230 -5.271 1.00 0.00 H new ATOM 0 HB2 GLU A 48 5.648 -3.624 -5.609 1.00 0.00 H new ATOM 0 HB3 GLU A 48 4.502 -2.999 -6.777 1.00 0.00 H new ATOM 0 HG2 GLU A 48 3.300 -1.749 -5.089 1.00 0.00 H new ATOM 0 HG3 GLU A 48 4.081 -2.614 -3.781 1.00 0.00 H new ATOM 745 N ARG A 49 2.709 -5.128 -7.624 1.00 0.00 N ATOM 746 CA ARG A 49 2.598 -5.892 -8.900 1.00 0.00 C ATOM 747 C ARG A 49 1.920 -5.031 -9.968 1.00 0.00 C ATOM 748 O ARG A 49 0.845 -4.503 -9.769 1.00 0.00 O ATOM 749 CB ARG A 49 1.763 -7.150 -8.681 1.00 0.00 C ATOM 750 CG ARG A 49 1.576 -7.896 -10.015 1.00 0.00 C ATOM 751 CD ARG A 49 0.118 -7.774 -10.466 1.00 0.00 C ATOM 752 NE ARG A 49 0.012 -8.079 -11.920 1.00 0.00 N ATOM 753 CZ ARG A 49 -1.157 -8.307 -12.453 1.00 0.00 C ATOM 754 NH1 ARG A 49 -2.231 -8.271 -11.712 1.00 0.00 N ATOM 755 NH2 ARG A 49 -1.252 -8.572 -13.728 1.00 0.00 N ATOM 0 H ARG A 49 2.004 -4.402 -7.495 1.00 0.00 H new ATOM 0 HA ARG A 49 3.600 -6.166 -9.230 1.00 0.00 H new ATOM 0 HB2 ARG A 49 2.253 -7.800 -7.957 1.00 0.00 H new ATOM 0 HB3 ARG A 49 0.792 -6.884 -8.264 1.00 0.00 H new ATOM 0 HG2 ARG A 49 2.239 -7.479 -10.773 1.00 0.00 H new ATOM 0 HG3 ARG A 49 1.845 -8.946 -9.898 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -0.507 -8.460 -9.895 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -0.250 -6.767 -10.269 1.00 0.00 H new ATOM 0 HE ARG A 49 0.852 -8.110 -12.498 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -2.157 -8.065 -10.716 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -3.145 -8.449 -12.129 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -0.413 -8.601 -14.307 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -2.166 -8.750 -14.145 1.00 0.00 H new ATOM 769 N LYS A 50 2.543 -4.897 -11.104 1.00 0.00 N ATOM 770 CA LYS A 50 1.953 -4.085 -12.201 1.00 0.00 C ATOM 771 C LYS A 50 1.620 -2.700 -11.679 1.00 0.00 C ATOM 772 O LYS A 50 0.748 -2.023 -12.189 1.00 0.00 O ATOM 773 CB LYS A 50 0.679 -4.762 -12.719 1.00 0.00 C ATOM 774 CG LYS A 50 1.044 -5.849 -13.737 1.00 0.00 C ATOM 775 CD LYS A 50 1.182 -5.224 -15.129 1.00 0.00 C ATOM 776 CE LYS A 50 1.486 -6.316 -16.158 1.00 0.00 C ATOM 777 NZ LYS A 50 0.217 -6.983 -16.563 1.00 0.00 N ATOM 0 H LYS A 50 3.445 -5.320 -11.321 1.00 0.00 H new ATOM 0 HA LYS A 50 2.671 -4.003 -13.017 1.00 0.00 H new ATOM 0 HB2 LYS A 50 0.126 -5.200 -11.888 1.00 0.00 H new ATOM 0 HB3 LYS A 50 0.026 -4.022 -13.182 1.00 0.00 H new ATOM 0 HG2 LYS A 50 1.978 -6.332 -13.450 1.00 0.00 H new ATOM 0 HG3 LYS A 50 0.276 -6.623 -13.749 1.00 0.00 H new ATOM 0 HD2 LYS A 50 0.262 -4.704 -15.397 1.00 0.00 H new ATOM 0 HD3 LYS A 50 1.979 -4.481 -15.127 1.00 0.00 H new ATOM 0 HE2 LYS A 50 1.976 -5.883 -17.030 1.00 0.00 H new ATOM 0 HE3 LYS A 50 2.175 -7.047 -15.735 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 0.421 -7.951 -16.883 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -0.432 -7.016 -15.751 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -0.225 -6.448 -17.338 1.00 0.00 H new ATOM 791 N GLY A 51 2.307 -2.265 -10.669 1.00 0.00 N ATOM 792 CA GLY A 51 2.023 -0.917 -10.125 1.00 0.00 C ATOM 793 C GLY A 51 0.814 -0.994 -9.204 1.00 0.00 C ATOM 794 O GLY A 51 0.048 -0.060 -9.081 1.00 0.00 O ATOM 0 H GLY A 51 3.050 -2.781 -10.198 1.00 0.00 H new ATOM 0 HA2 GLY A 51 2.888 -0.543 -9.578 1.00 0.00 H new ATOM 0 HA3 GLY A 51 1.832 -0.216 -10.938 1.00 0.00 H new ATOM 798 N LEU A 52 0.642 -2.108 -8.559 1.00 0.00 N ATOM 799 CA LEU A 52 -0.508 -2.272 -7.631 1.00 0.00 C ATOM 800 C LEU A 52 -0.048 -3.071 -6.419 1.00 0.00 C ATOM 801 O LEU A 52 0.740 -3.989 -6.529 1.00 0.00 O ATOM 802 CB LEU A 52 -1.645 -3.011 -8.336 1.00 0.00 C ATOM 803 CG LEU A 52 -2.450 -2.036 -9.190 1.00 0.00 C ATOM 804 CD1 LEU A 52 -3.521 -2.817 -9.954 1.00 0.00 C ATOM 805 CD2 LEU A 52 -3.110 -0.980 -8.287 1.00 0.00 C ATOM 0 H LEU A 52 1.254 -2.921 -8.635 1.00 0.00 H new ATOM 0 HA LEU A 52 -0.869 -1.293 -7.315 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -1.240 -3.807 -8.961 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -2.294 -3.484 -7.599 1.00 0.00 H new ATOM 0 HG LEU A 52 -1.793 -1.530 -9.897 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -4.103 -2.130 -10.568 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -3.043 -3.560 -10.593 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -4.181 -3.318 -9.246 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -3.684 -0.285 -8.900 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -3.775 -1.472 -7.577 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -2.339 -0.433 -7.743 1.00 0.00 H new ATOM 817 N ALA A 53 -0.520 -2.718 -5.261 1.00 0.00 N ATOM 818 CA ALA A 53 -0.088 -3.443 -4.038 1.00 0.00 C ATOM 819 C ALA A 53 -0.803 -4.783 -3.926 1.00 0.00 C ATOM 820 O ALA A 53 -1.907 -4.960 -4.398 1.00 0.00 O ATOM 821 CB ALA A 53 -0.428 -2.615 -2.802 1.00 0.00 C ATOM 0 H ALA A 53 -1.185 -1.960 -5.107 1.00 0.00 H new ATOM 0 HA ALA A 53 0.987 -3.608 -4.104 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -0.110 -3.150 -1.907 1.00 0.00 H new ATOM 0 HB2 ALA A 53 0.087 -1.656 -2.854 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -1.504 -2.447 -2.761 1.00 0.00 H new ATOM 827 N TYR A 54 -0.179 -5.721 -3.274 1.00 0.00 N ATOM 828 CA TYR A 54 -0.810 -7.048 -3.087 1.00 0.00 C ATOM 829 C TYR A 54 -0.244 -7.680 -1.831 1.00 0.00 C ATOM 830 O TYR A 54 0.931 -7.581 -1.562 1.00 0.00 O ATOM 831 CB TYR A 54 -0.494 -7.944 -4.276 1.00 0.00 C ATOM 832 CG TYR A 54 -1.353 -7.543 -5.434 1.00 0.00 C ATOM 833 CD1 TYR A 54 -2.658 -8.029 -5.541 1.00 0.00 C ATOM 834 CD2 TYR A 54 -0.840 -6.685 -6.399 1.00 0.00 C ATOM 835 CE1 TYR A 54 -3.452 -7.644 -6.631 1.00 0.00 C ATOM 836 CE2 TYR A 54 -1.624 -6.305 -7.480 1.00 0.00 C ATOM 837 CZ TYR A 54 -2.934 -6.780 -7.602 1.00 0.00 C ATOM 838 OH TYR A 54 -3.709 -6.401 -8.677 1.00 0.00 O ATOM 0 H TYR A 54 0.748 -5.622 -2.861 1.00 0.00 H new ATOM 0 HA TYR A 54 -1.890 -6.930 -3.002 1.00 0.00 H new ATOM 0 HB2 TYR A 54 0.560 -7.858 -4.542 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -0.674 -8.988 -4.018 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -3.053 -8.697 -4.790 1.00 0.00 H new ATOM 0 HD2 TYR A 54 0.170 -6.313 -6.308 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -4.463 -8.014 -6.721 1.00 0.00 H new ATOM 0 HE2 TYR A 54 -1.221 -5.640 -8.230 1.00 0.00 H new ATOM 0 HH TYR A 54 -3.195 -5.798 -9.254 1.00 0.00 H new ATOM 848 N CYS A 55 -1.050 -8.331 -1.053 1.00 0.00 N ATOM 849 CA CYS A 55 -0.496 -8.955 0.170 1.00 0.00 C ATOM 850 C CYS A 55 0.631 -9.907 -0.239 1.00 0.00 C ATOM 851 O CYS A 55 0.907 -10.093 -1.409 1.00 0.00 O ATOM 852 CB CYS A 55 -1.571 -9.770 0.889 1.00 0.00 C ATOM 853 SG CYS A 55 -2.806 -8.666 1.601 1.00 0.00 S ATOM 0 H CYS A 55 -2.051 -8.458 -1.205 1.00 0.00 H new ATOM 0 HA CYS A 55 -0.132 -8.172 0.835 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -2.046 -10.458 0.190 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -1.117 -10.375 1.673 1.00 0.00 H new ATOM 0 HG CYS A 55 -3.980 -8.965 1.129 1.00 0.00 H new ATOM 858 N GLU A 56 1.267 -10.528 0.710 1.00 0.00 N ATOM 859 CA GLU A 56 2.360 -11.489 0.379 1.00 0.00 C ATOM 860 C GLU A 56 1.776 -12.675 -0.393 1.00 0.00 C ATOM 861 O GLU A 56 2.401 -13.231 -1.273 1.00 0.00 O ATOM 862 CB GLU A 56 2.982 -12.024 1.672 1.00 0.00 C ATOM 863 CG GLU A 56 4.232 -12.845 1.343 1.00 0.00 C ATOM 864 CD GLU A 56 5.073 -13.026 2.607 1.00 0.00 C ATOM 865 OE1 GLU A 56 4.563 -12.745 3.680 1.00 0.00 O ATOM 866 OE2 GLU A 56 6.213 -13.444 2.482 1.00 0.00 O ATOM 0 H GLU A 56 1.079 -10.414 1.706 1.00 0.00 H new ATOM 0 HA GLU A 56 3.114 -10.977 -0.220 1.00 0.00 H new ATOM 0 HB2 GLU A 56 3.242 -11.196 2.331 1.00 0.00 H new ATOM 0 HB3 GLU A 56 2.260 -12.642 2.206 1.00 0.00 H new ATOM 0 HG2 GLU A 56 3.946 -13.817 0.942 1.00 0.00 H new ATOM 0 HG3 GLU A 56 4.818 -12.342 0.573 1.00 0.00 H new ATOM 873 N THR A 57 0.588 -13.080 -0.040 1.00 0.00 N ATOM 874 CA THR A 57 -0.046 -14.251 -0.712 1.00 0.00 C ATOM 875 C THR A 57 -0.794 -13.831 -1.971 1.00 0.00 C ATOM 876 O THR A 57 -0.722 -14.495 -2.982 1.00 0.00 O ATOM 877 CB THR A 57 -1.022 -14.923 0.256 1.00 0.00 C ATOM 878 OG1 THR A 57 -0.300 -15.471 1.350 1.00 0.00 O ATOM 879 CG2 THR A 57 -1.779 -16.038 -0.469 1.00 0.00 C ATOM 0 H THR A 57 0.024 -12.647 0.691 1.00 0.00 H new ATOM 0 HA THR A 57 0.742 -14.947 -1.000 1.00 0.00 H new ATOM 0 HB THR A 57 -1.734 -14.185 0.624 1.00 0.00 H new ATOM 0 HG1 THR A 57 -0.924 -15.900 1.972 1.00 0.00 H new ATOM 0 HG21 THR A 57 -2.474 -16.515 0.222 1.00 0.00 H new ATOM 0 HG22 THR A 57 -2.334 -15.616 -1.307 1.00 0.00 H new ATOM 0 HG23 THR A 57 -1.070 -16.778 -0.839 1.00 0.00 H new ATOM 887 N HIS A 58 -1.514 -12.750 -1.935 1.00 0.00 N ATOM 888 CA HIS A 58 -2.254 -12.342 -3.147 1.00 0.00 C ATOM 889 C HIS A 58 -1.247 -11.940 -4.203 1.00 0.00 C ATOM 890 O HIS A 58 -1.346 -12.331 -5.347 1.00 0.00 O ATOM 891 CB HIS A 58 -3.197 -11.186 -2.814 1.00 0.00 C ATOM 892 CG HIS A 58 -4.216 -11.674 -1.810 1.00 0.00 C ATOM 893 ND1 HIS A 58 -4.661 -10.911 -0.729 1.00 0.00 N ATOM 894 CD2 HIS A 58 -4.886 -12.871 -1.715 1.00 0.00 C ATOM 895 CE1 HIS A 58 -5.552 -11.659 -0.049 1.00 0.00 C ATOM 896 NE2 HIS A 58 -5.724 -12.857 -0.607 1.00 0.00 N ATOM 0 H HIS A 58 -1.620 -12.138 -1.126 1.00 0.00 H new ATOM 0 HA HIS A 58 -2.861 -13.166 -3.523 1.00 0.00 H new ATOM 0 HB2 HIS A 58 -2.636 -10.345 -2.407 1.00 0.00 H new ATOM 0 HB3 HIS A 58 -3.694 -10.830 -3.716 1.00 0.00 H new ATOM 0 HD2 HIS A 58 -4.777 -13.699 -2.400 1.00 0.00 H new ATOM 0 HE1 HIS A 58 -6.065 -11.327 0.842 1.00 0.00 H new ATOM 0 HE2 HIS A 58 -6.340 -13.605 -0.288 1.00 0.00 H new ATOM 904 N TYR A 59 -0.246 -11.206 -3.829 1.00 0.00 N ATOM 905 CA TYR A 59 0.777 -10.836 -4.813 1.00 0.00 C ATOM 906 C TYR A 59 1.251 -12.112 -5.461 1.00 0.00 C ATOM 907 O TYR A 59 1.220 -12.286 -6.662 1.00 0.00 O ATOM 908 CB TYR A 59 1.957 -10.208 -4.089 1.00 0.00 C ATOM 909 CG TYR A 59 3.111 -10.064 -5.046 1.00 0.00 C ATOM 910 CD1 TYR A 59 2.871 -9.716 -6.377 1.00 0.00 C ATOM 911 CD2 TYR A 59 4.419 -10.287 -4.607 1.00 0.00 C ATOM 912 CE1 TYR A 59 3.931 -9.590 -7.266 1.00 0.00 C ATOM 913 CE2 TYR A 59 5.488 -10.157 -5.499 1.00 0.00 C ATOM 914 CZ TYR A 59 5.243 -9.807 -6.832 1.00 0.00 C ATOM 915 OH TYR A 59 6.294 -9.681 -7.717 1.00 0.00 O ATOM 0 H TYR A 59 -0.098 -10.850 -2.885 1.00 0.00 H new ATOM 0 HA TYR A 59 0.375 -10.136 -5.546 1.00 0.00 H new ATOM 0 HB2 TYR A 59 1.677 -9.233 -3.691 1.00 0.00 H new ATOM 0 HB3 TYR A 59 2.249 -10.827 -3.241 1.00 0.00 H new ATOM 0 HD1 TYR A 59 1.860 -9.545 -6.716 1.00 0.00 H new ATOM 0 HD2 TYR A 59 4.604 -10.560 -3.579 1.00 0.00 H new ATOM 0 HE1 TYR A 59 3.742 -9.324 -8.295 1.00 0.00 H new ATOM 0 HE2 TYR A 59 6.500 -10.326 -5.161 1.00 0.00 H new ATOM 0 HH TYR A 59 7.137 -9.865 -7.252 1.00 0.00 H new ATOM 925 N ASN A 60 1.696 -13.009 -4.644 1.00 0.00 N ATOM 926 CA ASN A 60 2.184 -14.295 -5.165 1.00 0.00 C ATOM 927 C ASN A 60 1.026 -15.030 -5.828 1.00 0.00 C ATOM 928 O ASN A 60 1.156 -15.543 -6.922 1.00 0.00 O ATOM 929 CB ASN A 60 2.759 -15.139 -4.029 1.00 0.00 C ATOM 930 CG ASN A 60 4.148 -14.617 -3.655 1.00 0.00 C ATOM 931 OD1 ASN A 60 5.146 -15.116 -4.135 1.00 0.00 O ATOM 932 ND2 ASN A 60 4.254 -13.626 -2.812 1.00 0.00 N ATOM 0 H ASN A 60 1.742 -12.904 -3.630 1.00 0.00 H new ATOM 0 HA ASN A 60 2.973 -14.118 -5.896 1.00 0.00 H new ATOM 0 HB2 ASN A 60 2.099 -15.099 -3.163 1.00 0.00 H new ATOM 0 HB3 ASN A 60 2.822 -16.184 -4.334 1.00 0.00 H new ATOM 0 HD21 ASN A 60 5.175 -13.270 -2.556 1.00 0.00 H new ATOM 0 HD22 ASN A 60 3.416 -13.207 -2.409 1.00 0.00 H new ATOM 939 N GLN A 61 -0.117 -15.065 -5.197 1.00 0.00 N ATOM 940 CA GLN A 61 -1.269 -15.751 -5.847 1.00 0.00 C ATOM 941 C GLN A 61 -1.414 -15.135 -7.229 1.00 0.00 C ATOM 942 O GLN A 61 -1.748 -15.788 -8.199 1.00 0.00 O ATOM 943 CB GLN A 61 -2.555 -15.527 -5.045 1.00 0.00 C ATOM 944 CG GLN A 61 -3.596 -16.575 -5.443 1.00 0.00 C ATOM 945 CD GLN A 61 -4.840 -16.421 -4.566 1.00 0.00 C ATOM 946 OE1 GLN A 61 -5.693 -15.600 -4.841 1.00 0.00 O ATOM 947 NE2 GLN A 61 -4.980 -17.179 -3.513 1.00 0.00 N ATOM 0 H GLN A 61 -0.301 -14.658 -4.280 1.00 0.00 H new ATOM 0 HA GLN A 61 -1.097 -16.826 -5.901 1.00 0.00 H new ATOM 0 HB2 GLN A 61 -2.346 -15.594 -3.977 1.00 0.00 H new ATOM 0 HB3 GLN A 61 -2.942 -14.525 -5.232 1.00 0.00 H new ATOM 0 HG2 GLN A 61 -3.862 -16.457 -6.493 1.00 0.00 H new ATOM 0 HG3 GLN A 61 -3.181 -17.576 -5.330 1.00 0.00 H new ATOM 0 HE21 GLN A 61 -4.264 -17.868 -3.282 1.00 0.00 H new ATOM 0 HE22 GLN A 61 -5.805 -17.082 -2.921 1.00 0.00 H new ATOM 956 N LEU A 62 -1.130 -13.869 -7.309 1.00 0.00 N ATOM 957 CA LEU A 62 -1.202 -13.154 -8.608 1.00 0.00 C ATOM 958 C LEU A 62 0.057 -13.460 -9.421 1.00 0.00 C ATOM 959 O LEU A 62 0.019 -13.571 -10.630 1.00 0.00 O ATOM 960 CB LEU A 62 -1.280 -11.642 -8.346 1.00 0.00 C ATOM 961 CG LEU A 62 -2.742 -11.179 -8.278 1.00 0.00 C ATOM 962 CD1 LEU A 62 -3.285 -11.343 -6.859 1.00 0.00 C ATOM 963 CD2 LEU A 62 -2.820 -9.708 -8.668 1.00 0.00 C ATOM 0 H LEU A 62 -0.847 -13.291 -6.518 1.00 0.00 H new ATOM 0 HA LEU A 62 -2.084 -13.479 -9.160 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -0.774 -11.403 -7.411 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -0.759 -11.103 -9.137 1.00 0.00 H new ATOM 0 HG LEU A 62 -3.336 -11.785 -8.962 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -4.323 -11.011 -6.826 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -3.230 -12.392 -6.567 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -2.690 -10.743 -6.170 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -3.856 -9.374 -8.621 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -2.217 -9.117 -7.979 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -2.443 -9.580 -9.683 1.00 0.00 H new ATOM 975 N PHE A 63 1.176 -13.584 -8.763 1.00 0.00 N ATOM 976 CA PHE A 63 2.444 -13.868 -9.495 1.00 0.00 C ATOM 977 C PHE A 63 3.473 -14.482 -8.546 1.00 0.00 C ATOM 978 O PHE A 63 3.633 -15.684 -8.472 1.00 0.00 O ATOM 979 CB PHE A 63 3.001 -12.553 -10.056 1.00 0.00 C ATOM 980 CG PHE A 63 2.399 -12.290 -11.413 1.00 0.00 C ATOM 981 CD1 PHE A 63 2.966 -12.865 -12.556 1.00 0.00 C ATOM 982 CD2 PHE A 63 1.271 -11.473 -11.524 1.00 0.00 C ATOM 983 CE1 PHE A 63 2.402 -12.621 -13.814 1.00 0.00 C ATOM 984 CE2 PHE A 63 0.707 -11.230 -12.783 1.00 0.00 C ATOM 985 CZ PHE A 63 1.272 -11.803 -13.928 1.00 0.00 C ATOM 0 H PHE A 63 1.268 -13.501 -7.751 1.00 0.00 H new ATOM 0 HA PHE A 63 2.242 -14.569 -10.305 1.00 0.00 H new ATOM 0 HB2 PHE A 63 2.771 -11.730 -9.379 1.00 0.00 H new ATOM 0 HB3 PHE A 63 4.087 -12.609 -10.133 1.00 0.00 H new ATOM 0 HD1 PHE A 63 3.838 -13.496 -12.468 1.00 0.00 H new ATOM 0 HD2 PHE A 63 0.835 -11.030 -10.641 1.00 0.00 H new ATOM 0 HE1 PHE A 63 2.839 -13.064 -14.697 1.00 0.00 H new ATOM 0 HE2 PHE A 63 -0.165 -10.599 -12.870 1.00 0.00 H new ATOM 0 HZ PHE A 63 0.837 -11.614 -14.898 1.00 0.00 H new ATOM 995 N GLY A 64 4.176 -13.655 -7.830 1.00 0.00 N ATOM 996 CA GLY A 64 5.212 -14.167 -6.885 1.00 0.00 C ATOM 997 C GLY A 64 6.547 -14.298 -7.615 1.00 0.00 C ATOM 998 O GLY A 64 7.576 -14.536 -7.015 1.00 0.00 O ATOM 0 H GLY A 64 4.080 -12.640 -7.856 1.00 0.00 H new ATOM 0 HA2 GLY A 64 5.314 -13.489 -6.038 1.00 0.00 H new ATOM 0 HA3 GLY A 64 4.908 -15.134 -6.484 1.00 0.00 H new