USER MOD reduce.3.24.130724 H: found=0, std=0, add=273, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 232 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 NoAdj-H: A 26 HIS HE2 : A 26 HIS NE2 : A 36 ZNZN :(H bumps) USER MOD NoAdj-H: A 30 HIS HE2 : A 30 HIS NE2 : A 36 ZNZN :(H bumps) USER MOD Set 1.1: A 33 THR OG1 : rot 180:sc= 0.562 USER MOD Set 1.2: A 35 SER OG : rot 1:sc= 0.504 USER MOD Set 2.1: A 3 SER OG : rot -12:sc= 0.845 USER MOD Set 2.2: A 18 THR OG1 : rot -1:sc= -0.0178 USER MOD Set 2.3: A 19 THR OG1 : rot -54:sc= -0.0362 USER MOD Set 2.4: A 22 ASN :FLIP amide:sc= -0.195 F(o=-0.26,f=0.6) USER MOD Single : A 1 GLY N :NH3+ 142:sc= 0.00657 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 98:sc= 1.39 USER MOD Single : A 20 LYS NZ :NH3+ -162:sc= -0.0591 (180deg=-0.4) USER MOD Single : A 23 CYS SG : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.209 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -14.494 -15.644 -2.639 1.00 0.00 N ATOM 2 CA GLY A 1 -14.125 -14.213 -2.532 1.00 0.00 C ATOM 3 C GLY A 1 -13.870 -13.803 -1.101 1.00 0.00 C ATOM 4 O GLY A 1 -14.583 -14.230 -0.195 1.00 0.00 O ATOM 0 H1 GLY A 1 -15.226 -15.760 -3.368 1.00 0.00 H new ATOM 0 H2 GLY A 1 -13.655 -16.200 -2.899 1.00 0.00 H new ATOM 0 H3 GLY A 1 -14.860 -15.977 -1.725 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -13.233 -14.022 -3.129 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -14.924 -13.600 -2.949 1.00 0.00 H new ATOM 10 N SER A 2 -12.843 -12.995 -0.893 1.00 0.00 N ATOM 11 CA SER A 2 -12.477 -12.546 0.439 1.00 0.00 C ATOM 12 C SER A 2 -11.667 -11.257 0.347 1.00 0.00 C ATOM 13 O SER A 2 -10.662 -11.072 1.038 1.00 0.00 O ATOM 14 CB SER A 2 -11.692 -13.642 1.171 1.00 0.00 C ATOM 15 OG SER A 2 -10.589 -14.088 0.396 1.00 0.00 O ATOM 0 H SER A 2 -12.245 -12.635 -1.636 1.00 0.00 H new ATOM 0 HA SER A 2 -13.382 -12.342 1.011 1.00 0.00 H new ATOM 0 HB2 SER A 2 -11.337 -13.261 2.128 1.00 0.00 H new ATOM 0 HB3 SER A 2 -12.351 -14.483 1.387 1.00 0.00 H new ATOM 0 HG SER A 2 -10.105 -14.785 0.886 1.00 0.00 H new ATOM 20 N SER A 3 -12.163 -10.349 -0.481 1.00 0.00 N ATOM 21 CA SER A 3 -11.571 -9.032 -0.670 1.00 0.00 C ATOM 22 C SER A 3 -12.603 -8.115 -1.310 1.00 0.00 C ATOM 23 O SER A 3 -13.362 -8.539 -2.184 1.00 0.00 O ATOM 24 CB SER A 3 -10.317 -9.107 -1.549 1.00 0.00 C ATOM 25 OG SER A 3 -9.310 -9.903 -0.945 1.00 0.00 O ATOM 0 H SER A 3 -12.997 -10.507 -1.047 1.00 0.00 H new ATOM 0 HA SER A 3 -11.271 -8.638 0.301 1.00 0.00 H new ATOM 0 HB2 SER A 3 -10.577 -9.523 -2.522 1.00 0.00 H new ATOM 0 HB3 SER A 3 -9.933 -8.102 -1.724 1.00 0.00 H new ATOM 0 HG SER A 3 -9.549 -10.080 -0.011 1.00 0.00 H new ATOM 30 N GLY A 4 -12.726 -6.913 -0.779 1.00 0.00 N ATOM 31 CA GLY A 4 -13.781 -6.017 -1.216 1.00 0.00 C ATOM 32 C GLY A 4 -13.706 -4.683 -0.516 1.00 0.00 C ATOM 33 O GLY A 4 -13.223 -4.624 0.616 1.00 0.00 O ATOM 0 H GLY A 4 -12.116 -6.537 -0.053 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -13.708 -5.867 -2.293 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -14.751 -6.475 -1.023 1.00 0.00 H new ATOM 37 N LYS A 5 -14.039 -3.606 -1.245 1.00 0.00 N ATOM 38 CA LYS A 5 -13.858 -2.235 -0.754 1.00 0.00 C ATOM 39 C LYS A 5 -12.379 -1.875 -0.762 1.00 0.00 C ATOM 40 O LYS A 5 -11.545 -2.685 -0.401 1.00 0.00 O ATOM 41 CB LYS A 5 -14.459 -2.074 0.657 1.00 0.00 C ATOM 42 CG LYS A 5 -14.096 -0.782 1.380 1.00 0.00 C ATOM 43 CD LYS A 5 -14.495 0.461 0.608 1.00 0.00 C ATOM 44 CE LYS A 5 -14.096 1.719 1.359 1.00 0.00 C ATOM 45 NZ LYS A 5 -14.446 2.955 0.615 1.00 0.00 N ATOM 0 H LYS A 5 -14.437 -3.662 -2.182 1.00 0.00 H new ATOM 0 HA LYS A 5 -14.387 -1.551 -1.417 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -15.545 -2.134 0.580 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -14.136 -2.916 1.269 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -14.582 -0.769 2.355 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -13.021 -0.762 1.559 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -14.020 0.452 -0.373 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -15.572 0.459 0.440 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -14.589 1.731 2.331 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -13.022 1.702 1.546 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -14.154 3.787 1.167 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -13.956 2.959 -0.302 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -15.474 2.987 0.458 1.00 0.00 H new ATOM 55 N ARG A 6 -12.051 -0.686 -1.252 1.00 0.00 N ATOM 56 CA ARG A 6 -10.655 -0.270 -1.379 1.00 0.00 C ATOM 57 C ARG A 6 -10.297 0.839 -0.372 1.00 0.00 C ATOM 58 O ARG A 6 -10.075 1.987 -0.754 1.00 0.00 O ATOM 59 CB ARG A 6 -10.361 0.197 -2.812 1.00 0.00 C ATOM 60 CG ARG A 6 -8.905 0.580 -3.029 1.00 0.00 C ATOM 61 CD ARG A 6 -8.652 1.102 -4.432 1.00 0.00 C ATOM 62 NE ARG A 6 -8.912 0.102 -5.465 1.00 0.00 N ATOM 63 CZ ARG A 6 -8.705 0.319 -6.761 1.00 0.00 C ATOM 64 NH1 ARG A 6 -8.231 1.489 -7.170 1.00 0.00 N ATOM 65 NH2 ARG A 6 -8.971 -0.630 -7.647 1.00 0.00 N ATOM 0 H ARG A 6 -12.729 0.008 -1.568 1.00 0.00 H new ATOM 0 HA ARG A 6 -10.033 -1.136 -1.154 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -10.629 -0.597 -3.509 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -10.994 1.053 -3.046 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -8.619 1.341 -2.303 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -8.272 -0.288 -2.847 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -9.283 1.973 -4.610 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -7.617 1.436 -4.509 1.00 0.00 H new ATOM 0 HE ARG A 6 -9.270 -0.809 -5.178 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -8.025 2.222 -6.491 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -8.072 1.656 -8.164 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -9.336 -1.530 -7.336 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -8.811 -0.460 -8.640 1.00 0.00 H new ATOM 76 N PRO A 7 -10.254 0.529 0.934 1.00 0.00 N ATOM 77 CA PRO A 7 -9.929 1.513 1.962 1.00 0.00 C ATOM 78 C PRO A 7 -8.433 1.800 2.041 1.00 0.00 C ATOM 79 O PRO A 7 -8.018 2.909 2.381 1.00 0.00 O ATOM 80 CB PRO A 7 -10.394 0.851 3.270 1.00 0.00 C ATOM 81 CG PRO A 7 -11.049 -0.433 2.879 1.00 0.00 C ATOM 82 CD PRO A 7 -10.506 -0.786 1.529 1.00 0.00 C ATOM 0 HA PRO A 7 -10.406 2.471 1.755 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -9.550 0.670 3.936 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -11.091 1.496 3.806 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -10.831 -1.218 3.603 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -12.133 -0.323 2.846 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -9.595 -1.380 1.601 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -11.219 -1.366 0.944 1.00 0.00 H new ATOM 87 N PHE A 8 -7.657 0.728 1.963 1.00 0.00 N ATOM 88 CA PHE A 8 -6.237 0.778 2.274 1.00 0.00 C ATOM 89 C PHE A 8 -5.414 1.345 1.131 1.00 0.00 C ATOM 90 O PHE A 8 -5.408 0.797 0.029 1.00 0.00 O ATOM 91 CB PHE A 8 -5.728 -0.621 2.605 1.00 0.00 C ATOM 92 CG PHE A 8 -6.610 -1.347 3.570 1.00 0.00 C ATOM 93 CD1 PHE A 8 -6.658 -0.983 4.901 1.00 0.00 C ATOM 94 CD2 PHE A 8 -7.415 -2.379 3.131 1.00 0.00 C ATOM 95 CE1 PHE A 8 -7.494 -1.644 5.783 1.00 0.00 C ATOM 96 CE2 PHE A 8 -8.251 -3.043 4.000 1.00 0.00 C ATOM 97 CZ PHE A 8 -8.293 -2.677 5.330 1.00 0.00 C ATOM 0 H PHE A 8 -7.992 -0.194 1.684 1.00 0.00 H new ATOM 0 HA PHE A 8 -6.122 1.440 3.132 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -5.649 -1.201 1.685 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -4.724 -0.548 3.022 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -6.037 -0.174 5.257 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -7.389 -2.670 2.091 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -7.522 -1.354 6.823 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -8.873 -3.850 3.641 1.00 0.00 H new ATOM 0 HZ PHE A 8 -8.948 -3.196 6.014 1.00 0.00 H new ATOM 106 N VAL A 9 -4.569 2.301 1.455 1.00 0.00 N ATOM 107 CA VAL A 9 -3.568 2.771 0.525 1.00 0.00 C ATOM 108 C VAL A 9 -2.196 2.408 1.081 1.00 0.00 C ATOM 109 O VAL A 9 -2.015 2.385 2.303 1.00 0.00 O ATOM 110 CB VAL A 9 -3.668 4.293 0.305 1.00 0.00 C ATOM 111 CG1 VAL A 9 -3.197 5.059 1.528 1.00 0.00 C ATOM 112 CG2 VAL A 9 -2.899 4.713 -0.936 1.00 0.00 C ATOM 0 H VAL A 9 -4.557 2.769 2.361 1.00 0.00 H new ATOM 0 HA VAL A 9 -3.727 2.297 -0.443 1.00 0.00 H new ATOM 0 HB VAL A 9 -4.718 4.539 0.148 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -3.280 6.130 1.341 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -3.815 4.791 2.385 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -2.157 4.807 1.737 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -2.985 5.791 -1.070 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -1.849 4.444 -0.822 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -3.311 4.205 -1.808 1.00 0.00 H new ATOM 122 N CYS A 10 -1.272 2.032 0.212 1.00 0.00 N ATOM 123 CA CYS A 10 0.038 1.580 0.648 1.00 0.00 C ATOM 124 C CYS A 10 0.718 2.625 1.514 1.00 0.00 C ATOM 125 O CYS A 10 0.656 3.823 1.243 1.00 0.00 O ATOM 126 CB CYS A 10 0.922 1.241 -0.543 1.00 0.00 C ATOM 127 SG CYS A 10 2.619 0.751 -0.105 1.00 0.00 S ATOM 0 H CYS A 10 -1.405 2.031 -0.799 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.110 0.679 1.243 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.457 0.432 -1.106 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.966 2.106 -1.205 1.00 0.00 H new ATOM 131 N ARG A 11 1.323 2.144 2.578 1.00 0.00 N ATOM 132 CA ARG A 11 1.988 2.991 3.541 1.00 0.00 C ATOM 133 C ARG A 11 3.236 3.607 2.930 1.00 0.00 C ATOM 134 O ARG A 11 3.618 4.724 3.276 1.00 0.00 O ATOM 135 CB ARG A 11 2.353 2.169 4.777 1.00 0.00 C ATOM 136 CG ARG A 11 1.174 1.378 5.304 1.00 0.00 C ATOM 137 CD ARG A 11 1.509 0.563 6.544 1.00 0.00 C ATOM 138 NE ARG A 11 2.611 -0.376 6.323 1.00 0.00 N ATOM 139 CZ ARG A 11 2.988 -1.299 7.211 1.00 0.00 C ATOM 140 NH1 ARG A 11 2.280 -1.494 8.318 1.00 0.00 N ATOM 141 NH2 ARG A 11 4.063 -2.039 6.981 1.00 0.00 N ATOM 0 H ARG A 11 1.367 1.149 2.800 1.00 0.00 H new ATOM 0 HA ARG A 11 1.315 3.798 3.833 1.00 0.00 H new ATOM 0 HB2 ARG A 11 3.166 1.486 4.530 1.00 0.00 H new ATOM 0 HB3 ARG A 11 2.721 2.834 5.558 1.00 0.00 H new ATOM 0 HG2 ARG A 11 0.359 2.063 5.536 1.00 0.00 H new ATOM 0 HG3 ARG A 11 0.815 0.708 4.522 1.00 0.00 H new ATOM 0 HD2 ARG A 11 1.771 1.239 7.358 1.00 0.00 H new ATOM 0 HD3 ARG A 11 0.624 0.010 6.860 1.00 0.00 H new ATOM 0 HE ARG A 11 3.119 -0.322 5.440 1.00 0.00 H new ATOM 0 HH11 ARG A 11 1.444 -0.937 8.493 1.00 0.00 H new ATOM 0 HH12 ARG A 11 2.573 -2.201 8.993 1.00 0.00 H new ATOM 0 HH21 ARG A 11 4.602 -1.903 6.126 1.00 0.00 H new ATOM 0 HH22 ARG A 11 4.351 -2.744 7.659 1.00 0.00 H new ATOM 152 N ILE A 12 3.935 2.829 2.114 1.00 0.00 N ATOM 153 CA ILE A 12 5.204 3.280 1.579 1.00 0.00 C ATOM 154 C ILE A 12 5.027 4.121 0.316 1.00 0.00 C ATOM 155 O ILE A 12 5.429 5.285 0.287 1.00 0.00 O ATOM 156 CB ILE A 12 6.157 2.107 1.282 1.00 0.00 C ATOM 157 CG1 ILE A 12 6.351 1.240 2.531 1.00 0.00 C ATOM 158 CG2 ILE A 12 7.502 2.635 0.793 1.00 0.00 C ATOM 159 CD1 ILE A 12 6.916 1.994 3.715 1.00 0.00 C ATOM 0 H ILE A 12 3.647 1.897 1.814 1.00 0.00 H new ATOM 0 HA ILE A 12 5.649 3.903 2.355 1.00 0.00 H new ATOM 0 HB ILE A 12 5.714 1.490 0.500 1.00 0.00 H new ATOM 0 HG12 ILE A 12 5.392 0.805 2.813 1.00 0.00 H new ATOM 0 HG13 ILE A 12 7.017 0.412 2.288 1.00 0.00 H new ATOM 0 HG21 ILE A 12 8.168 1.797 0.586 1.00 0.00 H new ATOM 0 HG22 ILE A 12 7.356 3.216 -0.118 1.00 0.00 H new ATOM 0 HG23 ILE A 12 7.945 3.270 1.561 1.00 0.00 H new ATOM 0 HD11 ILE A 12 7.025 1.315 4.561 1.00 0.00 H new ATOM 0 HD12 ILE A 12 7.890 2.406 3.453 1.00 0.00 H new ATOM 0 HD13 ILE A 12 6.240 2.805 3.986 1.00 0.00 H new ATOM 170 N CYS A 13 4.348 3.570 -0.693 1.00 0.00 N ATOM 171 CA CYS A 13 4.053 4.348 -1.886 1.00 0.00 C ATOM 172 C CYS A 13 2.688 5.015 -1.739 1.00 0.00 C ATOM 173 O CYS A 13 2.426 5.675 -0.734 1.00 0.00 O ATOM 174 CB CYS A 13 4.184 3.525 -3.200 1.00 0.00 C ATOM 175 SG CYS A 13 3.033 2.120 -3.448 1.00 0.00 S ATOM 0 H CYS A 13 4.002 2.611 -0.705 1.00 0.00 H new ATOM 0 HA CYS A 13 4.809 5.128 -1.976 1.00 0.00 H new ATOM 0 HB2 CYS A 13 4.061 4.211 -4.038 1.00 0.00 H new ATOM 0 HB3 CYS A 13 5.201 3.137 -3.252 1.00 0.00 H new ATOM 179 N LEU A 14 1.802 4.759 -2.687 1.00 0.00 N ATOM 180 CA LEU A 14 0.423 5.239 -2.626 1.00 0.00 C ATOM 181 C LEU A 14 -0.461 4.386 -3.512 1.00 0.00 C ATOM 182 O LEU A 14 -1.483 4.850 -4.023 1.00 0.00 O ATOM 183 CB LEU A 14 0.298 6.711 -3.061 1.00 0.00 C ATOM 184 CG LEU A 14 0.815 7.753 -2.070 1.00 0.00 C ATOM 185 CD1 LEU A 14 0.697 9.142 -2.663 1.00 0.00 C ATOM 186 CD2 LEU A 14 0.033 7.673 -0.768 1.00 0.00 C ATOM 0 H LEU A 14 2.014 4.213 -3.522 1.00 0.00 H new ATOM 0 HA LEU A 14 0.104 5.166 -1.586 1.00 0.00 H new ATOM 0 HB2 LEU A 14 0.834 6.837 -4.002 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.753 6.921 -3.262 1.00 0.00 H new ATOM 0 HG LEU A 14 1.865 7.547 -1.862 1.00 0.00 H new ATOM 0 HD11 LEU A 14 1.068 9.876 -1.948 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.286 9.198 -3.579 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.348 9.353 -2.890 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.411 8.420 -0.070 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -1.022 7.861 -0.965 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.149 6.680 -0.334 1.00 0.00 H new ATOM 197 N SER A 15 -0.132 3.109 -3.591 1.00 0.00 N ATOM 198 CA SER A 15 -0.966 2.161 -4.300 1.00 0.00 C ATOM 199 C SER A 15 -2.101 1.696 -3.390 1.00 0.00 C ATOM 200 O SER A 15 -1.857 1.225 -2.284 1.00 0.00 O ATOM 201 CB SER A 15 -0.121 0.974 -4.760 1.00 0.00 C ATOM 202 OG SER A 15 0.973 1.409 -5.557 1.00 0.00 O ATOM 0 H SER A 15 0.707 2.707 -3.172 1.00 0.00 H new ATOM 0 HA SER A 15 -1.398 2.639 -5.179 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.250 0.429 -3.892 1.00 0.00 H new ATOM 0 HB3 SER A 15 -0.740 0.282 -5.331 1.00 0.00 H new ATOM 0 HG SER A 15 1.781 1.459 -5.004 1.00 0.00 H new ATOM 207 N ALA A 16 -3.334 1.844 -3.840 1.00 0.00 N ATOM 208 CA ALA A 16 -4.485 1.447 -3.041 1.00 0.00 C ATOM 209 C ALA A 16 -4.847 -0.020 -3.279 1.00 0.00 C ATOM 210 O ALA A 16 -4.849 -0.489 -4.419 1.00 0.00 O ATOM 211 CB ALA A 16 -5.671 2.355 -3.329 1.00 0.00 C ATOM 0 H ALA A 16 -3.566 2.235 -4.753 1.00 0.00 H new ATOM 0 HA ALA A 16 -4.219 1.552 -1.989 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -6.523 2.044 -2.724 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -5.409 3.384 -3.085 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -5.933 2.288 -4.385 1.00 0.00 H new ATOM 217 N PHE A 17 -5.189 -0.728 -2.208 1.00 0.00 N ATOM 218 CA PHE A 17 -5.598 -2.127 -2.306 1.00 0.00 C ATOM 219 C PHE A 17 -6.837 -2.366 -1.460 1.00 0.00 C ATOM 220 O PHE A 17 -7.005 -1.753 -0.406 1.00 0.00 O ATOM 221 CB PHE A 17 -4.499 -3.106 -1.860 1.00 0.00 C ATOM 222 CG PHE A 17 -3.214 -3.009 -2.636 1.00 0.00 C ATOM 223 CD1 PHE A 17 -2.392 -1.901 -2.525 1.00 0.00 C ATOM 224 CD2 PHE A 17 -2.839 -4.030 -3.493 1.00 0.00 C ATOM 225 CE1 PHE A 17 -1.224 -1.813 -3.250 1.00 0.00 C ATOM 226 CE2 PHE A 17 -1.669 -3.948 -4.221 1.00 0.00 C ATOM 227 CZ PHE A 17 -0.861 -2.835 -4.100 1.00 0.00 C ATOM 0 H PHE A 17 -5.191 -0.356 -1.258 1.00 0.00 H new ATOM 0 HA PHE A 17 -5.804 -2.316 -3.360 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -4.284 -2.933 -0.806 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -4.882 -4.123 -1.944 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.670 -1.095 -1.862 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -3.470 -4.901 -3.593 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.592 -0.942 -3.152 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -1.386 -4.753 -4.884 1.00 0.00 H new ATOM 0 HZ PHE A 17 0.054 -2.766 -4.670 1.00 0.00 H new ATOM 236 N THR A 18 -7.714 -3.224 -1.955 1.00 0.00 N ATOM 237 CA THR A 18 -8.969 -3.528 -1.287 1.00 0.00 C ATOM 238 C THR A 18 -8.766 -4.042 0.141 1.00 0.00 C ATOM 239 O THR A 18 -9.596 -3.817 1.020 1.00 0.00 O ATOM 240 CB THR A 18 -9.785 -4.555 -2.096 1.00 0.00 C ATOM 241 OG1 THR A 18 -8.990 -5.717 -2.364 1.00 0.00 O ATOM 242 CG2 THR A 18 -10.268 -3.952 -3.404 1.00 0.00 C ATOM 0 H THR A 18 -7.576 -3.729 -2.830 1.00 0.00 H new ATOM 0 HA THR A 18 -9.521 -2.590 -1.226 1.00 0.00 H new ATOM 0 HB THR A 18 -10.654 -4.841 -1.503 1.00 0.00 H new ATOM 0 HG1 THR A 18 -8.093 -5.593 -1.989 1.00 0.00 H new ATOM 0 HG21 THR A 18 -10.841 -4.696 -3.958 1.00 0.00 H new ATOM 0 HG22 THR A 18 -10.899 -3.088 -3.195 1.00 0.00 H new ATOM 0 HG23 THR A 18 -9.410 -3.639 -3.999 1.00 0.00 H new ATOM 250 N THR A 19 -7.709 -4.803 0.355 1.00 0.00 N ATOM 251 CA THR A 19 -7.476 -5.421 1.646 1.00 0.00 C ATOM 252 C THR A 19 -6.003 -5.400 2.004 1.00 0.00 C ATOM 253 O THR A 19 -5.141 -5.534 1.128 1.00 0.00 O ATOM 254 CB THR A 19 -7.960 -6.889 1.677 1.00 0.00 C ATOM 255 OG1 THR A 19 -7.274 -7.652 0.675 1.00 0.00 O ATOM 256 CG2 THR A 19 -9.460 -6.989 1.450 1.00 0.00 C ATOM 0 H THR A 19 -6.999 -5.008 -0.348 1.00 0.00 H new ATOM 0 HA THR A 19 -8.045 -4.839 2.371 1.00 0.00 H new ATOM 0 HB THR A 19 -7.738 -7.290 2.666 1.00 0.00 H new ATOM 0 HG1 THR A 19 -7.378 -7.216 -0.196 1.00 0.00 H new ATOM 0 HG21 THR A 19 -9.763 -8.036 1.479 1.00 0.00 H new ATOM 0 HG22 THR A 19 -9.984 -6.438 2.231 1.00 0.00 H new ATOM 0 HG23 THR A 19 -9.710 -6.565 0.477 1.00 0.00 H new ATOM 264 N LYS A 20 -5.732 -5.416 3.306 1.00 0.00 N ATOM 265 CA LYS A 20 -4.376 -5.613 3.800 1.00 0.00 C ATOM 266 C LYS A 20 -3.816 -6.908 3.283 1.00 0.00 C ATOM 267 O LYS A 20 -2.617 -7.029 3.062 1.00 0.00 O ATOM 268 CB LYS A 20 -4.306 -5.604 5.323 1.00 0.00 C ATOM 269 CG LYS A 20 -4.251 -4.212 5.885 1.00 0.00 C ATOM 270 CD LYS A 20 -4.068 -4.216 7.393 1.00 0.00 C ATOM 271 CE LYS A 20 -3.914 -2.805 7.935 1.00 0.00 C ATOM 272 NZ LYS A 20 -2.732 -2.110 7.352 1.00 0.00 N ATOM 0 H LYS A 20 -6.434 -5.295 4.036 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.781 -4.776 3.433 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -5.176 -6.122 5.727 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.425 -6.159 5.647 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.430 -3.666 5.421 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -5.169 -3.682 5.632 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.925 -4.697 7.864 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.189 -4.806 7.653 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -4.815 -2.232 7.717 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -3.814 -2.842 9.020 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.480 -1.295 7.947 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.928 -2.769 7.308 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.961 -1.780 6.393 1.00 0.00 H new ATOM 282 N ALA A 21 -4.703 -7.859 3.057 1.00 0.00 N ATOM 283 CA ALA A 21 -4.318 -9.139 2.518 1.00 0.00 C ATOM 284 C ALA A 21 -3.566 -8.956 1.200 1.00 0.00 C ATOM 285 O ALA A 21 -2.494 -9.530 1.000 1.00 0.00 O ATOM 286 CB ALA A 21 -5.548 -10.016 2.323 1.00 0.00 C ATOM 0 H ALA A 21 -5.701 -7.762 3.242 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.651 -9.634 3.224 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.246 -10.981 1.915 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -6.043 -10.166 3.282 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -6.236 -9.529 1.632 1.00 0.00 H new ATOM 292 N ASN A 22 -4.076 -8.067 0.351 1.00 0.00 N ATOM 293 CA ASN A 22 -3.384 -7.714 -0.890 1.00 0.00 C ATOM 294 C ASN A 22 -2.184 -6.811 -0.606 1.00 0.00 C ATOM 295 O ASN A 22 -1.134 -6.941 -1.227 1.00 0.00 O ATOM 296 CB ASN A 22 -4.322 -7.014 -1.879 1.00 0.00 C ATOM 297 CG ASN A 22 -5.497 -7.873 -2.292 1.00 0.00 C ATOM 298 OD1 ASN A 22 -6.696 -7.347 -2.126 1.00 0.00 O flip ATOM 299 ND2 ASN A 22 -5.332 -8.988 -2.780 1.00 0.00 N flip ATOM 0 H ASN A 22 -4.960 -7.580 0.496 1.00 0.00 H new ATOM 0 HA ASN A 22 -3.038 -8.645 -1.338 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -4.693 -6.093 -1.429 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -3.757 -6.730 -2.767 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -4.389 -9.361 -2.892 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -6.138 -9.541 -3.073 1.00 0.00 H new ATOM 305 N CYS A 23 -2.378 -5.843 0.281 1.00 0.00 N ATOM 306 CA CYS A 23 -1.346 -4.854 0.585 1.00 0.00 C ATOM 307 C CYS A 23 -0.082 -5.510 1.154 1.00 0.00 C ATOM 308 O CYS A 23 1.034 -5.080 0.864 1.00 0.00 O ATOM 309 CB CYS A 23 -1.893 -3.811 1.569 1.00 0.00 C ATOM 310 SG CYS A 23 -0.745 -2.466 1.954 1.00 0.00 S ATOM 0 H CYS A 23 -3.244 -5.720 0.806 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.070 -4.361 -0.347 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -2.807 -3.384 1.155 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -2.167 -4.314 2.496 1.00 0.00 H new ATOM 0 HG CYS A 23 -1.306 -1.643 2.789 1.00 0.00 H new ATOM 315 N ALA A 24 -0.267 -6.509 2.009 1.00 0.00 N ATOM 316 CA ALA A 24 0.848 -7.176 2.676 1.00 0.00 C ATOM 317 C ALA A 24 1.794 -7.832 1.676 1.00 0.00 C ATOM 318 O ALA A 24 3.012 -7.682 1.776 1.00 0.00 O ATOM 319 CB ALA A 24 0.330 -8.208 3.666 1.00 0.00 C ATOM 0 H ALA A 24 -1.185 -6.878 2.259 1.00 0.00 H new ATOM 0 HA ALA A 24 1.413 -6.415 3.215 1.00 0.00 H new ATOM 0 HB1 ALA A 24 1.172 -8.697 4.156 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.289 -7.715 4.415 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.265 -8.953 3.137 1.00 0.00 H new ATOM 325 N ARG A 25 1.235 -8.540 0.700 1.00 0.00 N ATOM 326 CA ARG A 25 2.049 -9.193 -0.322 1.00 0.00 C ATOM 327 C ARG A 25 2.750 -8.142 -1.183 1.00 0.00 C ATOM 328 O ARG A 25 3.910 -8.303 -1.547 1.00 0.00 O ATOM 329 CB ARG A 25 1.208 -10.152 -1.176 1.00 0.00 C ATOM 330 CG ARG A 25 0.137 -9.476 -2.009 1.00 0.00 C ATOM 331 CD ARG A 25 -0.739 -10.497 -2.712 1.00 0.00 C ATOM 332 NE ARG A 25 -1.732 -9.866 -3.581 1.00 0.00 N ATOM 333 CZ ARG A 25 -2.683 -10.536 -4.230 1.00 0.00 C ATOM 334 NH1 ARG A 25 -2.832 -11.839 -4.031 1.00 0.00 N ATOM 335 NH2 ARG A 25 -3.506 -9.902 -5.056 1.00 0.00 N ATOM 0 H ARG A 25 0.230 -8.676 0.594 1.00 0.00 H new ATOM 0 HA ARG A 25 2.812 -9.794 0.173 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.872 -10.705 -1.840 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.734 -10.882 -0.520 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.479 -8.843 -1.370 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.604 -8.824 -2.747 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -0.113 -11.165 -3.303 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -1.247 -11.111 -1.968 1.00 0.00 H new ATOM 0 HE ARG A 25 -1.694 -8.853 -3.697 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -2.218 -12.329 -3.380 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -3.561 -12.351 -4.529 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -3.412 -8.896 -5.197 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -4.232 -10.421 -5.550 1.00 0.00 H new ATOM 346 N HIS A 26 2.062 -7.027 -1.415 1.00 0.00 N ATOM 347 CA HIS A 26 2.633 -5.883 -2.125 1.00 0.00 C ATOM 348 C HIS A 26 3.845 -5.313 -1.382 1.00 0.00 C ATOM 349 O HIS A 26 4.798 -4.851 -2.003 1.00 0.00 O ATOM 350 CB HIS A 26 1.568 -4.785 -2.263 1.00 0.00 C ATOM 351 CG HIS A 26 2.117 -3.455 -2.684 1.00 0.00 C ATOM 352 ND1 HIS A 26 2.536 -3.140 -3.958 1.00 0.00 N ATOM 353 CD2 HIS A 26 2.409 -2.382 -1.917 1.00 0.00 C ATOM 354 CE1 HIS A 26 3.064 -1.899 -3.915 1.00 0.00 C ATOM 355 NE2 HIS A 26 3.005 -1.406 -2.689 1.00 0.00 N ATOM 0 H HIS A 26 1.096 -6.890 -1.118 1.00 0.00 H new ATOM 0 HA HIS A 26 2.959 -6.223 -3.108 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.822 -5.106 -2.990 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.054 -4.669 -1.309 1.00 0.00 H new ATOM 0 HD1 HIS A 26 2.461 -3.736 -4.783 1.00 0.00 H new ATOM 0 HD2 HIS A 26 2.207 -2.300 -0.859 1.00 0.00 H new ATOM 0 HE1 HIS A 26 3.478 -1.379 -4.766 1.00 0.00 H new ATOM 362 N LEU A 27 3.689 -5.165 -0.073 1.00 0.00 N ATOM 363 CA LEU A 27 4.639 -4.430 0.762 1.00 0.00 C ATOM 364 C LEU A 27 6.090 -4.842 0.524 1.00 0.00 C ATOM 365 O LEU A 27 6.995 -4.010 0.620 1.00 0.00 O ATOM 366 CB LEU A 27 4.286 -4.629 2.236 1.00 0.00 C ATOM 367 CG LEU A 27 5.168 -3.869 3.228 1.00 0.00 C ATOM 368 CD1 LEU A 27 5.037 -2.370 3.017 1.00 0.00 C ATOM 369 CD2 LEU A 27 4.802 -4.243 4.654 1.00 0.00 C ATOM 0 H LEU A 27 2.899 -5.551 0.444 1.00 0.00 H new ATOM 0 HA LEU A 27 4.558 -3.379 0.485 1.00 0.00 H new ATOM 0 HB2 LEU A 27 3.251 -4.325 2.389 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.343 -5.693 2.466 1.00 0.00 H new ATOM 0 HG LEU A 27 6.207 -4.149 3.054 1.00 0.00 H new ATOM 0 HD11 LEU A 27 5.671 -1.845 3.731 1.00 0.00 H new ATOM 0 HD12 LEU A 27 5.346 -2.117 2.003 1.00 0.00 H new ATOM 0 HD13 LEU A 27 3.999 -2.071 3.165 1.00 0.00 H new ATOM 0 HD21 LEU A 27 5.438 -3.694 5.349 1.00 0.00 H new ATOM 0 HD22 LEU A 27 3.758 -3.990 4.840 1.00 0.00 H new ATOM 0 HD23 LEU A 27 4.947 -5.314 4.798 1.00 0.00 H new ATOM 380 N LYS A 28 6.312 -6.133 0.312 1.00 0.00 N ATOM 381 CA LYS A 28 7.664 -6.672 0.181 1.00 0.00 C ATOM 382 C LYS A 28 8.492 -5.947 -0.886 1.00 0.00 C ATOM 383 O LYS A 28 9.706 -5.863 -0.754 1.00 0.00 O ATOM 384 CB LYS A 28 7.629 -8.172 -0.115 1.00 0.00 C ATOM 385 CG LYS A 28 6.916 -8.537 -1.408 1.00 0.00 C ATOM 386 CD LYS A 28 6.971 -10.034 -1.675 1.00 0.00 C ATOM 387 CE LYS A 28 6.302 -10.833 -0.570 1.00 0.00 C ATOM 388 NZ LYS A 28 6.365 -12.297 -0.828 1.00 0.00 N ATOM 0 H LYS A 28 5.572 -6.830 0.227 1.00 0.00 H new ATOM 0 HA LYS A 28 8.153 -6.505 1.141 1.00 0.00 H new ATOM 0 HB2 LYS A 28 8.652 -8.546 -0.160 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.139 -8.683 0.714 1.00 0.00 H new ATOM 0 HG2 LYS A 28 5.876 -8.214 -1.354 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.373 -8.001 -2.240 1.00 0.00 H new ATOM 0 HD2 LYS A 28 6.484 -10.251 -2.626 1.00 0.00 H new ATOM 0 HD3 LYS A 28 8.011 -10.347 -1.771 1.00 0.00 H new ATOM 0 HE2 LYS A 28 6.785 -10.611 0.382 1.00 0.00 H new ATOM 0 HE3 LYS A 28 5.260 -10.525 -0.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 5.898 -12.807 -0.051 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 5.882 -12.513 -1.724 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 7.359 -12.596 -0.890 1.00 0.00 H new ATOM 398 N VAL A 29 7.846 -5.465 -1.951 1.00 0.00 N ATOM 399 CA VAL A 29 8.559 -4.798 -3.046 1.00 0.00 C ATOM 400 C VAL A 29 9.438 -3.653 -2.532 1.00 0.00 C ATOM 401 O VAL A 29 10.509 -3.384 -3.076 1.00 0.00 O ATOM 402 CB VAL A 29 7.597 -4.242 -4.130 1.00 0.00 C ATOM 403 CG1 VAL A 29 6.721 -5.343 -4.696 1.00 0.00 C ATOM 404 CG2 VAL A 29 6.737 -3.107 -3.593 1.00 0.00 C ATOM 0 H VAL A 29 6.836 -5.523 -2.079 1.00 0.00 H new ATOM 0 HA VAL A 29 9.187 -5.566 -3.498 1.00 0.00 H new ATOM 0 HB VAL A 29 8.216 -3.841 -4.933 1.00 0.00 H new ATOM 0 HG11 VAL A 29 6.057 -4.926 -5.453 1.00 0.00 H new ATOM 0 HG12 VAL A 29 7.349 -6.112 -5.147 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.127 -5.783 -3.895 1.00 0.00 H new ATOM 0 HG21 VAL A 29 6.078 -2.745 -4.382 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.138 -3.468 -2.757 1.00 0.00 H new ATOM 0 HG23 VAL A 29 7.378 -2.293 -3.255 1.00 0.00 H new ATOM 414 N HIS A 30 8.961 -2.961 -1.508 1.00 0.00 N ATOM 415 CA HIS A 30 9.679 -1.825 -0.948 1.00 0.00 C ATOM 416 C HIS A 30 10.815 -2.287 -0.043 1.00 0.00 C ATOM 417 O HIS A 30 11.929 -1.761 -0.094 1.00 0.00 O ATOM 418 CB HIS A 30 8.718 -0.958 -0.132 1.00 0.00 C ATOM 419 CG HIS A 30 7.593 -0.358 -0.921 1.00 0.00 C ATOM 420 ND1 HIS A 30 7.760 0.558 -1.936 1.00 0.00 N ATOM 421 CD2 HIS A 30 6.252 -0.544 -0.806 1.00 0.00 C ATOM 422 CE1 HIS A 30 6.541 0.894 -2.391 1.00 0.00 C ATOM 423 NE2 HIS A 30 5.596 0.251 -1.732 1.00 0.00 N ATOM 0 H HIS A 30 8.075 -3.167 -1.046 1.00 0.00 H new ATOM 0 HA HIS A 30 10.097 -1.250 -1.774 1.00 0.00 H new ATOM 0 HB2 HIS A 30 8.298 -1.563 0.672 1.00 0.00 H new ATOM 0 HB3 HIS A 30 9.285 -0.154 0.337 1.00 0.00 H new ATOM 0 HD1 HIS A 30 8.650 0.917 -2.281 1.00 0.00 H new ATOM 0 HD2 HIS A 30 5.772 -1.208 -0.102 1.00 0.00 H new ATOM 0 HE1 HIS A 30 6.359 1.597 -3.190 1.00 0.00 H new ATOM 430 N THR A 31 10.475 -3.186 0.865 1.00 0.00 N ATOM 431 CA THR A 31 11.388 -3.644 1.899 1.00 0.00 C ATOM 432 C THR A 31 12.467 -4.585 1.365 1.00 0.00 C ATOM 433 O THR A 31 13.535 -4.721 1.970 1.00 0.00 O ATOM 434 CB THR A 31 10.609 -4.333 3.031 1.00 0.00 C ATOM 435 OG1 THR A 31 9.823 -5.410 2.504 1.00 0.00 O ATOM 436 CG2 THR A 31 9.702 -3.340 3.744 1.00 0.00 C ATOM 0 H THR A 31 9.553 -3.621 0.906 1.00 0.00 H new ATOM 0 HA THR A 31 11.895 -2.759 2.283 1.00 0.00 H new ATOM 0 HB THR A 31 11.329 -4.727 3.749 1.00 0.00 H new ATOM 0 HG1 THR A 31 9.332 -5.844 3.233 1.00 0.00 H new ATOM 0 HG21 THR A 31 9.160 -3.849 4.541 1.00 0.00 H new ATOM 0 HG22 THR A 31 10.305 -2.538 4.170 1.00 0.00 H new ATOM 0 HG23 THR A 31 8.991 -2.921 3.032 1.00 0.00 H new ATOM 444 N ASP A 32 12.128 -5.353 0.342 1.00 0.00 N ATOM 445 CA ASP A 32 13.001 -6.414 -0.130 1.00 0.00 C ATOM 446 C ASP A 32 12.983 -6.516 -1.648 1.00 0.00 C ATOM 447 O ASP A 32 11.952 -6.330 -2.290 1.00 0.00 O ATOM 448 CB ASP A 32 12.575 -7.744 0.493 1.00 0.00 C ATOM 449 CG ASP A 32 13.421 -8.912 0.028 1.00 0.00 C ATOM 450 OD1 ASP A 32 14.657 -8.852 0.193 1.00 0.00 O ATOM 451 OD2 ASP A 32 12.848 -9.905 -0.466 1.00 0.00 O ATOM 0 H ASP A 32 11.255 -5.261 -0.177 1.00 0.00 H new ATOM 0 HA ASP A 32 14.021 -6.178 0.174 1.00 0.00 H new ATOM 0 HB2 ASP A 32 12.637 -7.667 1.579 1.00 0.00 H new ATOM 0 HB3 ASP A 32 11.531 -7.937 0.246 1.00 0.00 H new ATOM 455 N THR A 33 14.143 -6.796 -2.214 1.00 0.00 N ATOM 456 CA THR A 33 14.284 -6.914 -3.650 1.00 0.00 C ATOM 457 C THR A 33 13.739 -8.254 -4.133 1.00 0.00 C ATOM 458 O THR A 33 14.115 -9.316 -3.631 1.00 0.00 O ATOM 459 CB THR A 33 15.765 -6.761 -4.077 1.00 0.00 C ATOM 460 OG1 THR A 33 15.906 -6.946 -5.491 1.00 0.00 O ATOM 461 CG2 THR A 33 16.657 -7.752 -3.347 1.00 0.00 C ATOM 0 H THR A 33 15.007 -6.947 -1.694 1.00 0.00 H new ATOM 0 HA THR A 33 13.707 -6.111 -4.109 1.00 0.00 H new ATOM 0 HB THR A 33 16.076 -5.751 -3.812 1.00 0.00 H new ATOM 0 HG1 THR A 33 16.848 -6.844 -5.742 1.00 0.00 H new ATOM 0 HG21 THR A 33 17.690 -7.618 -3.669 1.00 0.00 H new ATOM 0 HG22 THR A 33 16.587 -7.581 -2.273 1.00 0.00 H new ATOM 0 HG23 THR A 33 16.335 -8.768 -3.575 1.00 0.00 H new ATOM 469 N LEU A 34 12.879 -8.204 -5.138 1.00 0.00 N ATOM 470 CA LEU A 34 12.320 -9.414 -5.720 1.00 0.00 C ATOM 471 C LEU A 34 13.242 -9.940 -6.816 1.00 0.00 C ATOM 472 O LEU A 34 12.787 -10.395 -7.870 1.00 0.00 O ATOM 473 CB LEU A 34 10.921 -9.141 -6.285 1.00 0.00 C ATOM 474 CG LEU A 34 9.912 -8.570 -5.285 1.00 0.00 C ATOM 475 CD1 LEU A 34 8.561 -8.369 -5.952 1.00 0.00 C ATOM 476 CD2 LEU A 34 9.788 -9.477 -4.071 1.00 0.00 C ATOM 0 H LEU A 34 12.553 -7.338 -5.568 1.00 0.00 H new ATOM 0 HA LEU A 34 12.233 -10.170 -4.940 1.00 0.00 H new ATOM 0 HB2 LEU A 34 11.013 -8.446 -7.120 1.00 0.00 H new ATOM 0 HB3 LEU A 34 10.522 -10.072 -6.688 1.00 0.00 H new ATOM 0 HG LEU A 34 10.273 -7.599 -4.945 1.00 0.00 H new ATOM 0 HD11 LEU A 34 7.855 -7.963 -5.228 1.00 0.00 H new ATOM 0 HD12 LEU A 34 8.666 -7.674 -6.785 1.00 0.00 H new ATOM 0 HD13 LEU A 34 8.192 -9.326 -6.321 1.00 0.00 H new ATOM 0 HD21 LEU A 34 9.066 -9.053 -3.373 1.00 0.00 H new ATOM 0 HD22 LEU A 34 9.451 -10.464 -4.387 1.00 0.00 H new ATOM 0 HD23 LEU A 34 10.758 -9.565 -3.582 1.00 0.00 H new ATOM 487 N SER A 35 14.540 -9.842 -6.569 1.00 0.00 N ATOM 488 CA SER A 35 15.550 -10.265 -7.520 1.00 0.00 C ATOM 489 C SER A 35 16.892 -10.433 -6.812 1.00 0.00 C ATOM 490 O SER A 35 17.704 -11.273 -7.246 1.00 0.00 O ATOM 491 CB SER A 35 15.652 -9.241 -8.658 1.00 0.00 C ATOM 492 OG SER A 35 15.841 -7.929 -8.152 1.00 0.00 O ATOM 493 OXT SER A 35 17.113 -9.742 -5.792 1.00 0.00 O ATOM 0 H SER A 35 14.920 -9.466 -5.701 1.00 0.00 H new ATOM 0 HA SER A 35 15.268 -11.227 -7.948 1.00 0.00 H new ATOM 0 HB2 SER A 35 16.482 -9.504 -9.314 1.00 0.00 H new ATOM 0 HB3 SER A 35 14.745 -9.273 -9.262 1.00 0.00 H new ATOM 0 HG SER A 35 15.883 -7.959 -7.173 1.00 0.00 H new TER 498 SER A 35 HETATM 499 ZN ZN A 36 3.653 0.351 -2.060 1.00 0.00 ZN