USER MOD reduce.3.24.130724 H: found=0, std=0, add=356, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 355 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 THR OG1 : rot 180:sc= -0.962 USER MOD Set 1.2: A 37 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.019) USER MOD Set 2.1: A 14 MET CE :methyl -117:sc= -0.433 (180deg=-1.04) USER MOD Set 2.2: A 28 MET CE :methyl -165:sc= -1.08 (180deg=-2.02!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 ASN : amide:sc= -1.44 K(o=-1.4,f=-4.7!) USER MOD Single : A 16 GLN : amide:sc= -0.216 X(o=-0.22,f=-0.0059) USER MOD Single : A 17 GLN : amide:sc= -0.306 K(o=-0.31,f=-1.4!) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 HIS : no HE2:sc= -9.27! C(o=-9.3!,f=-13!) USER MOD Single : A 25 SER OG : rot 83:sc= 1.18 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 THR OG1 : rot 85:sc= 1.27 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot 0:sc= -0.0744 USER MOD Single : A 40 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 42 SER OG : rot -76:sc= 1.08 USER MOD Single : A 43 ASN : amide:sc= -0.133 K(o=-0.13,f=-0.98) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -29.932 55.243 41.550 1.00 0.00 N ATOM 2 CA GLY A 1 -29.318 56.489 41.010 1.00 0.00 C ATOM 3 C GLY A 1 -30.177 57.027 39.865 1.00 0.00 C ATOM 4 O GLY A 1 -29.766 57.033 38.720 1.00 0.00 O ATOM 0 H1 GLY A 1 -29.348 54.877 42.329 1.00 0.00 H new ATOM 0 H2 GLY A 1 -30.888 55.452 41.903 1.00 0.00 H new ATOM 0 H3 GLY A 1 -29.990 54.529 40.796 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -29.234 57.237 41.798 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -28.308 56.285 40.656 1.00 0.00 H new ATOM 10 N ARG A 2 -31.368 57.479 40.167 1.00 0.00 N ATOM 11 CA ARG A 2 -32.263 58.019 39.103 1.00 0.00 C ATOM 12 C ARG A 2 -32.181 59.548 39.094 1.00 0.00 C ATOM 13 O ARG A 2 -33.170 60.230 38.902 1.00 0.00 O ATOM 14 CB ARG A 2 -33.705 57.585 39.381 1.00 0.00 C ATOM 15 CG ARG A 2 -34.449 57.407 38.056 1.00 0.00 C ATOM 16 CD ARG A 2 -34.342 55.950 37.602 1.00 0.00 C ATOM 17 NE ARG A 2 -33.088 55.767 36.807 1.00 0.00 N ATOM 18 CZ ARG A 2 -32.613 54.566 36.540 1.00 0.00 C ATOM 19 NH1 ARG A 2 -33.217 53.478 36.959 1.00 0.00 N ATOM 20 NH2 ARG A 2 -31.515 54.457 35.842 1.00 0.00 N ATOM 0 H ARG A 2 -31.759 57.497 41.109 1.00 0.00 H new ATOM 0 HA ARG A 2 -31.949 57.634 38.133 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -33.713 56.651 39.943 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -34.209 58.331 39.996 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -35.496 57.686 38.174 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -34.027 58.067 37.298 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -34.337 55.288 38.468 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -35.210 55.681 37.000 1.00 0.00 H new ATOM 0 HE ARG A 2 -32.590 56.588 36.464 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -34.075 53.549 37.505 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -32.828 52.561 36.738 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -31.036 55.294 35.511 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -31.136 53.534 35.628 1.00 0.00 H new ATOM 34 N LYS A 3 -31.006 60.087 39.302 1.00 0.00 N ATOM 35 CA LYS A 3 -30.848 61.571 39.308 1.00 0.00 C ATOM 36 C LYS A 3 -30.334 62.036 37.944 1.00 0.00 C ATOM 37 O LYS A 3 -29.621 61.322 37.264 1.00 0.00 O ATOM 38 CB LYS A 3 -29.846 61.972 40.394 1.00 0.00 C ATOM 39 CG LYS A 3 -30.589 62.216 41.709 1.00 0.00 C ATOM 40 CD LYS A 3 -29.592 62.199 42.869 1.00 0.00 C ATOM 41 CE LYS A 3 -28.963 63.585 43.023 1.00 0.00 C ATOM 42 NZ LYS A 3 -27.589 63.447 43.581 1.00 0.00 N ATOM 0 H LYS A 3 -30.148 59.561 39.468 1.00 0.00 H new ATOM 0 HA LYS A 3 -31.812 62.038 39.511 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -29.102 61.187 40.525 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -29.310 62.872 40.094 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -31.106 63.175 41.674 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -31.349 61.449 41.857 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -30.097 61.913 43.792 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -28.817 61.455 42.685 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -28.926 64.089 42.057 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -29.574 64.202 43.681 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -27.161 64.389 43.686 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -27.637 62.983 44.510 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -27.009 62.873 42.937 1.00 0.00 H new ATOM 56 N ARG A 4 -30.693 63.229 37.541 1.00 0.00 N ATOM 57 CA ARG A 4 -30.232 63.751 36.222 1.00 0.00 C ATOM 58 C ARG A 4 -29.322 64.965 36.445 1.00 0.00 C ATOM 59 O ARG A 4 -29.513 66.015 35.860 1.00 0.00 O ATOM 60 CB ARG A 4 -31.448 64.161 35.386 1.00 0.00 C ATOM 61 CG ARG A 4 -32.098 62.914 34.782 1.00 0.00 C ATOM 62 CD ARG A 4 -33.617 63.103 34.711 1.00 0.00 C ATOM 63 NE ARG A 4 -34.310 61.853 35.180 1.00 0.00 N ATOM 64 CZ ARG A 4 -34.043 60.667 34.674 1.00 0.00 C ATOM 65 NH1 ARG A 4 -33.308 60.532 33.596 1.00 0.00 N ATOM 66 NH2 ARG A 4 -34.572 59.607 35.221 1.00 0.00 N ATOM 0 H ARG A 4 -31.288 63.865 38.072 1.00 0.00 H new ATOM 0 HA ARG A 4 -29.676 62.977 35.694 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -32.167 64.694 36.008 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -31.144 64.845 34.594 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -31.698 62.731 33.785 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -31.859 62.039 35.387 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -33.916 63.949 35.329 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -33.916 63.334 33.689 1.00 0.00 H new ATOM 0 HE ARG A 4 -35.012 61.927 35.916 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -32.929 61.357 33.130 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -33.115 59.602 33.223 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -35.184 59.703 36.031 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -34.373 58.683 34.839 1.00 0.00 H new ATOM 80 N LYS A 5 -28.332 64.823 37.290 1.00 0.00 N ATOM 81 CA LYS A 5 -27.403 65.959 37.561 1.00 0.00 C ATOM 82 C LYS A 5 -26.129 65.788 36.731 1.00 0.00 C ATOM 83 O LYS A 5 -25.058 66.205 37.130 1.00 0.00 O ATOM 84 CB LYS A 5 -27.044 65.981 39.051 1.00 0.00 C ATOM 85 CG LYS A 5 -26.478 67.357 39.433 1.00 0.00 C ATOM 86 CD LYS A 5 -24.990 67.232 39.778 1.00 0.00 C ATOM 87 CE LYS A 5 -24.236 68.457 39.256 1.00 0.00 C ATOM 88 NZ LYS A 5 -24.280 69.541 40.278 1.00 0.00 N ATOM 0 H LYS A 5 -28.128 63.966 37.805 1.00 0.00 H new ATOM 0 HA LYS A 5 -27.888 66.897 37.290 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -27.928 65.763 39.650 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -26.312 65.204 39.269 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -26.611 68.056 38.608 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -27.025 67.761 40.285 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -24.863 67.147 40.857 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -24.579 66.324 39.336 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -23.202 68.193 39.034 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -24.684 68.803 38.324 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -23.768 70.374 39.923 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -25.269 69.799 40.468 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -23.834 69.208 41.156 1.00 0.00 H new ATOM 102 N ILE A 6 -26.239 65.178 35.578 1.00 0.00 N ATOM 103 CA ILE A 6 -25.040 64.976 34.713 1.00 0.00 C ATOM 104 C ILE A 6 -25.467 64.967 33.243 1.00 0.00 C ATOM 105 O ILE A 6 -26.182 64.088 32.802 1.00 0.00 O ATOM 106 CB ILE A 6 -24.375 63.641 35.064 1.00 0.00 C ATOM 107 CG1 ILE A 6 -25.408 62.506 34.975 1.00 0.00 C ATOM 108 CG2 ILE A 6 -23.814 63.714 36.487 1.00 0.00 C ATOM 109 CD1 ILE A 6 -25.180 61.699 33.694 1.00 0.00 C ATOM 0 H ILE A 6 -27.111 64.810 35.198 1.00 0.00 H new ATOM 0 HA ILE A 6 -24.331 65.787 34.879 1.00 0.00 H new ATOM 0 HB ILE A 6 -23.566 63.443 34.361 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -25.324 61.856 35.846 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -26.417 62.918 34.982 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -23.340 62.766 36.740 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -23.078 64.515 36.547 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -24.625 63.913 37.188 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -25.914 60.895 33.635 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -25.287 62.353 32.828 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -24.177 61.273 33.706 1.00 0.00 H new ATOM 121 N ASP A 7 -25.035 65.944 32.486 1.00 0.00 N ATOM 122 CA ASP A 7 -25.413 66.004 31.045 1.00 0.00 C ATOM 123 C ASP A 7 -24.165 65.797 30.179 1.00 0.00 C ATOM 124 O ASP A 7 -23.889 66.562 29.273 1.00 0.00 O ATOM 125 CB ASP A 7 -26.034 67.373 30.745 1.00 0.00 C ATOM 126 CG ASP A 7 -27.189 67.208 29.755 1.00 0.00 C ATOM 127 OD1 ASP A 7 -27.026 66.465 28.802 1.00 0.00 O ATOM 128 OD2 ASP A 7 -28.218 67.829 29.968 1.00 0.00 O ATOM 0 H ASP A 7 -24.435 66.704 32.807 1.00 0.00 H new ATOM 0 HA ASP A 7 -26.136 65.220 30.820 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -26.394 67.830 31.667 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -25.280 68.043 30.331 1.00 0.00 H new ATOM 133 N ARG A 8 -23.410 64.766 30.455 1.00 0.00 N ATOM 134 CA ARG A 8 -22.180 64.495 29.663 1.00 0.00 C ATOM 135 C ARG A 8 -22.553 64.236 28.200 1.00 0.00 C ATOM 136 O ARG A 8 -21.787 64.513 27.296 1.00 0.00 O ATOM 137 CB ARG A 8 -21.466 63.267 30.232 1.00 0.00 C ATOM 138 CG ARG A 8 -21.129 63.508 31.705 1.00 0.00 C ATOM 139 CD ARG A 8 -19.804 62.823 32.046 1.00 0.00 C ATOM 140 NE ARG A 8 -19.875 61.380 31.659 1.00 0.00 N ATOM 141 CZ ARG A 8 -18.789 60.635 31.580 1.00 0.00 C ATOM 142 NH1 ARG A 8 -17.598 61.125 31.838 1.00 0.00 N ATOM 143 NH2 ARG A 8 -18.901 59.380 31.238 1.00 0.00 N ATOM 0 H ARG A 8 -23.597 64.097 31.202 1.00 0.00 H new ATOM 0 HA ARG A 8 -21.519 65.360 29.719 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -22.100 62.386 30.133 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -20.555 63.069 29.667 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -21.059 64.578 31.902 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -21.925 63.119 32.339 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -18.984 63.312 31.520 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -19.599 62.915 33.113 1.00 0.00 H new ATOM 0 HE ARG A 8 -20.782 60.963 31.452 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -17.496 62.104 32.107 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -16.775 60.527 31.769 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -19.820 58.987 31.036 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -18.069 58.793 31.173 1.00 0.00 H new ATOM 157 N ASP A 9 -23.725 63.702 27.965 1.00 0.00 N ATOM 158 CA ASP A 9 -24.159 63.415 26.566 1.00 0.00 C ATOM 159 C ASP A 9 -24.434 64.727 25.829 1.00 0.00 C ATOM 160 O ASP A 9 -24.287 64.812 24.624 1.00 0.00 O ATOM 161 CB ASP A 9 -25.435 62.571 26.593 1.00 0.00 C ATOM 162 CG ASP A 9 -25.068 61.093 26.741 1.00 0.00 C ATOM 163 OD1 ASP A 9 -24.506 60.546 25.807 1.00 0.00 O ATOM 164 OD2 ASP A 9 -25.356 60.533 27.786 1.00 0.00 O ATOM 0 H ASP A 9 -24.402 63.452 28.686 1.00 0.00 H new ATOM 0 HA ASP A 9 -23.369 62.870 26.049 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -26.072 62.883 27.421 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -26.005 62.725 25.677 1.00 0.00 H new ATOM 169 N ALA A 10 -24.834 65.752 26.543 1.00 0.00 N ATOM 170 CA ALA A 10 -25.125 67.065 25.887 1.00 0.00 C ATOM 171 C ALA A 10 -23.874 67.574 25.166 1.00 0.00 C ATOM 172 O ALA A 10 -23.932 67.996 24.026 1.00 0.00 O ATOM 173 CB ALA A 10 -25.550 68.082 26.949 1.00 0.00 C ATOM 0 H ALA A 10 -24.972 65.735 27.554 1.00 0.00 H new ATOM 0 HA ALA A 10 -25.929 66.934 25.163 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -25.762 69.039 26.472 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -26.445 67.724 27.458 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -24.746 68.208 27.674 1.00 0.00 H new ATOM 179 N VAL A 11 -22.740 67.529 25.819 1.00 0.00 N ATOM 180 CA VAL A 11 -21.482 68.003 25.173 1.00 0.00 C ATOM 181 C VAL A 11 -21.189 67.131 23.951 1.00 0.00 C ATOM 182 O VAL A 11 -20.919 67.625 22.874 1.00 0.00 O ATOM 183 CB VAL A 11 -20.325 67.894 26.168 1.00 0.00 C ATOM 184 CG1 VAL A 11 -19.063 68.505 25.556 1.00 0.00 C ATOM 185 CG2 VAL A 11 -20.684 68.649 27.450 1.00 0.00 C ATOM 0 H VAL A 11 -22.633 67.184 26.773 1.00 0.00 H new ATOM 0 HA VAL A 11 -21.595 69.042 24.865 1.00 0.00 H new ATOM 0 HB VAL A 11 -20.144 66.844 26.400 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -18.240 68.427 26.266 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -18.806 67.970 24.642 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -19.243 69.555 25.323 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -19.861 68.572 28.160 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -20.865 69.698 27.216 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -21.583 68.215 27.888 1.00 0.00 H new ATOM 195 N LEU A 12 -21.250 65.837 24.117 1.00 0.00 N ATOM 196 CA LEU A 12 -20.980 64.914 22.977 1.00 0.00 C ATOM 197 C LEU A 12 -22.029 65.103 21.872 1.00 0.00 C ATOM 198 O LEU A 12 -21.840 64.660 20.760 1.00 0.00 O ATOM 199 CB LEU A 12 -21.026 63.469 23.475 1.00 0.00 C ATOM 200 CG LEU A 12 -19.713 63.131 24.183 1.00 0.00 C ATOM 201 CD1 LEU A 12 -19.858 63.395 25.683 1.00 0.00 C ATOM 202 CD2 LEU A 12 -19.378 61.655 23.956 1.00 0.00 C ATOM 0 H LEU A 12 -21.477 65.377 24.999 1.00 0.00 H new ATOM 0 HA LEU A 12 -19.994 65.138 22.569 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -21.865 63.335 24.158 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -21.185 62.790 22.638 1.00 0.00 H new ATOM 0 HG LEU A 12 -18.913 63.753 23.781 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -18.922 63.154 26.187 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -20.098 64.446 25.846 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -20.658 62.774 26.086 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -18.442 61.413 24.460 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -20.178 61.034 24.358 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -19.274 61.466 22.888 1.00 0.00 H new ATOM 214 N ASN A 13 -23.135 65.743 22.163 1.00 0.00 N ATOM 215 CA ASN A 13 -24.186 65.936 21.116 1.00 0.00 C ATOM 216 C ASN A 13 -23.784 67.062 20.156 1.00 0.00 C ATOM 217 O ASN A 13 -23.950 66.951 18.957 1.00 0.00 O ATOM 218 CB ASN A 13 -25.513 66.295 21.787 1.00 0.00 C ATOM 219 CG ASN A 13 -26.150 65.034 22.375 1.00 0.00 C ATOM 220 OD1 ASN A 13 -26.513 65.007 23.533 1.00 0.00 O ATOM 221 ND2 ASN A 13 -26.305 63.981 21.619 1.00 0.00 N ATOM 0 H ASN A 13 -23.355 66.139 23.077 1.00 0.00 H new ATOM 0 HA ASN A 13 -24.293 65.010 20.551 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -25.347 67.031 22.574 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -26.187 66.751 21.062 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -26.731 63.137 22.002 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -26.000 64.003 20.646 1.00 0.00 H new ATOM 228 N MET A 14 -23.282 68.152 20.675 1.00 0.00 N ATOM 229 CA MET A 14 -22.895 69.297 19.816 1.00 0.00 C ATOM 230 C MET A 14 -21.541 69.038 19.122 1.00 0.00 C ATOM 231 O MET A 14 -21.394 69.237 17.936 1.00 0.00 O ATOM 232 CB MET A 14 -22.786 70.543 20.691 1.00 0.00 C ATOM 233 CG MET A 14 -24.134 70.816 21.359 1.00 0.00 C ATOM 234 SD MET A 14 -25.200 71.725 20.213 1.00 0.00 S ATOM 235 CE MET A 14 -26.237 70.330 19.712 1.00 0.00 C ATOM 0 H MET A 14 -23.124 68.294 21.673 1.00 0.00 H new ATOM 0 HA MET A 14 -23.651 69.433 19.043 1.00 0.00 H new ATOM 0 HB2 MET A 14 -22.015 70.402 21.448 1.00 0.00 H new ATOM 0 HB3 MET A 14 -22.487 71.400 20.087 1.00 0.00 H new ATOM 0 HG2 MET A 14 -24.607 69.877 21.646 1.00 0.00 H new ATOM 0 HG3 MET A 14 -23.989 71.392 22.273 1.00 0.00 H new ATOM 0 HE1 MET A 14 -26.110 70.147 18.645 1.00 0.00 H new ATOM 0 HE2 MET A 14 -25.945 69.441 20.270 1.00 0.00 H new ATOM 0 HE3 MET A 14 -27.282 70.561 19.918 1.00 0.00 H new ATOM 245 N TRP A 15 -20.545 68.619 19.860 1.00 0.00 N ATOM 246 CA TRP A 15 -19.193 68.381 19.254 1.00 0.00 C ATOM 247 C TRP A 15 -19.234 67.263 18.219 1.00 0.00 C ATOM 248 O TRP A 15 -18.675 67.376 17.143 1.00 0.00 O ATOM 249 CB TRP A 15 -18.222 67.948 20.346 1.00 0.00 C ATOM 250 CG TRP A 15 -17.962 69.072 21.265 1.00 0.00 C ATOM 251 CD1 TRP A 15 -18.316 69.090 22.555 1.00 0.00 C ATOM 252 CD2 TRP A 15 -17.293 70.328 21.004 1.00 0.00 C ATOM 253 NE1 TRP A 15 -17.946 70.298 23.095 1.00 0.00 N ATOM 254 CE2 TRP A 15 -17.300 71.089 22.187 1.00 0.00 C ATOM 255 CE3 TRP A 15 -16.693 70.880 19.872 1.00 0.00 C ATOM 256 CZ2 TRP A 15 -16.736 72.355 22.248 1.00 0.00 C ATOM 257 CZ3 TRP A 15 -16.127 72.154 19.929 1.00 0.00 C ATOM 258 CH2 TRP A 15 -16.150 72.888 21.114 1.00 0.00 C ATOM 0 H TRP A 15 -20.607 68.430 20.860 1.00 0.00 H new ATOM 0 HA TRP A 15 -18.879 69.309 18.777 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -18.636 67.104 20.898 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -17.287 67.609 19.899 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -18.810 68.288 23.084 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -18.132 70.572 24.060 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -16.667 70.320 18.949 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -16.754 72.918 23.170 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -15.667 72.575 19.047 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -15.710 73.874 21.147 1.00 0.00 H new ATOM 269 N GLN A 16 -19.845 66.170 18.563 1.00 0.00 N ATOM 270 CA GLN A 16 -19.883 65.003 17.642 1.00 0.00 C ATOM 271 C GLN A 16 -20.732 65.312 16.405 1.00 0.00 C ATOM 272 O GLN A 16 -20.414 64.883 15.311 1.00 0.00 O ATOM 273 CB GLN A 16 -20.453 63.811 18.403 1.00 0.00 C ATOM 274 CG GLN A 16 -19.609 63.565 19.667 1.00 0.00 C ATOM 275 CD GLN A 16 -18.299 62.877 19.280 1.00 0.00 C ATOM 276 OE1 GLN A 16 -18.208 61.666 19.299 1.00 0.00 O ATOM 277 NE2 GLN A 16 -17.274 63.603 18.929 1.00 0.00 N ATOM 0 H GLN A 16 -20.325 66.032 19.452 1.00 0.00 H new ATOM 0 HA GLN A 16 -18.875 64.774 17.295 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -21.491 64.002 18.676 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -20.448 62.924 17.770 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -19.401 64.510 20.168 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -20.163 62.945 20.372 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -17.351 64.620 18.913 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -16.396 63.154 18.670 1.00 0.00 H new ATOM 286 N GLN A 17 -21.802 66.049 16.561 1.00 0.00 N ATOM 287 CA GLN A 17 -22.661 66.381 15.384 1.00 0.00 C ATOM 288 C GLN A 17 -21.863 67.215 14.372 1.00 0.00 C ATOM 289 O GLN A 17 -22.178 67.237 13.197 1.00 0.00 O ATOM 290 CB GLN A 17 -23.881 67.174 15.852 1.00 0.00 C ATOM 291 CG GLN A 17 -24.886 66.221 16.496 1.00 0.00 C ATOM 292 CD GLN A 17 -25.521 65.340 15.418 1.00 0.00 C ATOM 293 OE1 GLN A 17 -25.746 65.784 14.309 1.00 0.00 O ATOM 294 NE2 GLN A 17 -25.821 64.102 15.697 1.00 0.00 N ATOM 0 H GLN A 17 -22.118 66.435 17.451 1.00 0.00 H new ATOM 0 HA GLN A 17 -22.987 65.457 14.906 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -23.579 67.940 16.567 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -24.340 67.689 15.008 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -24.388 65.600 17.241 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -25.657 66.788 17.018 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -25.632 63.729 16.627 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -26.244 63.507 14.985 1.00 0.00 H new ATOM 303 N GLY A 18 -20.838 67.902 14.817 1.00 0.00 N ATOM 304 CA GLY A 18 -20.024 68.737 13.880 1.00 0.00 C ATOM 305 C GLY A 18 -20.321 70.215 14.135 1.00 0.00 C ATOM 306 O GLY A 18 -20.834 70.912 13.280 1.00 0.00 O ATOM 0 H GLY A 18 -20.530 67.920 15.789 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -18.962 68.537 14.025 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -20.259 68.480 12.847 1.00 0.00 H new ATOM 310 N LEU A 19 -20.020 70.688 15.316 1.00 0.00 N ATOM 311 CA LEU A 19 -20.297 72.110 15.659 1.00 0.00 C ATOM 312 C LEU A 19 -19.054 72.753 16.272 1.00 0.00 C ATOM 313 O LEU A 19 -17.992 72.163 16.319 1.00 0.00 O ATOM 314 CB LEU A 19 -21.446 72.136 16.665 1.00 0.00 C ATOM 315 CG LEU A 19 -22.777 71.803 15.969 1.00 0.00 C ATOM 316 CD1 LEU A 19 -23.197 70.369 16.310 1.00 0.00 C ATOM 317 CD2 LEU A 19 -23.867 72.763 16.457 1.00 0.00 C ATOM 0 H LEU A 19 -19.590 70.143 16.063 1.00 0.00 H new ATOM 0 HA LEU A 19 -20.564 72.669 14.762 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -21.256 71.418 17.462 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -21.508 73.120 17.130 1.00 0.00 H new ATOM 0 HG LEU A 19 -22.647 71.904 14.892 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -24.140 70.139 15.815 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -22.429 69.674 15.970 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -23.321 70.273 17.389 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -24.809 72.525 15.963 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -23.987 72.659 17.535 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -23.582 73.788 16.220 1.00 0.00 H new ATOM 329 N GLY A 20 -19.193 73.960 16.752 1.00 0.00 N ATOM 330 CA GLY A 20 -18.049 74.674 17.382 1.00 0.00 C ATOM 331 C GLY A 20 -18.560 75.452 18.601 1.00 0.00 C ATOM 332 O GLY A 20 -19.543 76.153 18.501 1.00 0.00 O ATOM 0 H GLY A 20 -20.066 74.488 16.733 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -17.281 73.962 17.684 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -17.589 75.355 16.666 1.00 0.00 H new ATOM 336 N ALA A 21 -17.900 75.277 19.739 1.00 0.00 N ATOM 337 CA ALA A 21 -18.255 75.944 21.063 1.00 0.00 C ATOM 338 C ALA A 21 -19.220 77.132 20.926 1.00 0.00 C ATOM 339 O ALA A 21 -20.162 77.246 21.681 1.00 0.00 O ATOM 340 CB ALA A 21 -16.976 76.445 21.728 1.00 0.00 C ATOM 0 H ALA A 21 -17.086 74.666 19.808 1.00 0.00 H new ATOM 0 HA ALA A 21 -18.761 75.185 21.660 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -17.222 76.923 22.676 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -16.307 75.604 21.909 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -16.484 77.166 21.075 1.00 0.00 H new ATOM 346 N SER A 22 -18.998 78.012 19.972 1.00 0.00 N ATOM 347 CA SER A 22 -19.917 79.184 19.782 1.00 0.00 C ATOM 348 C SER A 22 -21.378 78.703 19.762 1.00 0.00 C ATOM 349 O SER A 22 -22.108 78.897 20.718 1.00 0.00 O ATOM 350 CB SER A 22 -19.591 79.873 18.456 1.00 0.00 C ATOM 351 OG SER A 22 -18.536 80.805 18.658 1.00 0.00 O ATOM 0 H SER A 22 -18.218 77.968 19.316 1.00 0.00 H new ATOM 0 HA SER A 22 -19.781 79.886 20.605 1.00 0.00 H new ATOM 0 HB2 SER A 22 -19.300 79.133 17.710 1.00 0.00 H new ATOM 0 HB3 SER A 22 -20.474 80.383 18.071 1.00 0.00 H new ATOM 0 HG SER A 22 -18.323 81.247 17.810 1.00 0.00 H new ATOM 357 N HIS A 23 -21.809 78.076 18.691 1.00 0.00 N ATOM 358 CA HIS A 23 -23.210 77.589 18.633 1.00 0.00 C ATOM 359 C HIS A 23 -23.345 76.189 19.271 1.00 0.00 C ATOM 360 O HIS A 23 -24.423 75.629 19.308 1.00 0.00 O ATOM 361 CB HIS A 23 -23.683 77.600 17.178 1.00 0.00 C ATOM 362 CG HIS A 23 -22.900 76.644 16.315 1.00 0.00 C ATOM 363 ND1 HIS A 23 -22.567 76.966 15.008 1.00 0.00 N ATOM 364 CD2 HIS A 23 -22.422 75.373 16.518 1.00 0.00 C ATOM 365 CE1 HIS A 23 -21.924 75.912 14.478 1.00 0.00 C ATOM 366 NE2 HIS A 23 -21.810 74.914 15.353 1.00 0.00 N ATOM 0 H HIS A 23 -21.247 77.885 17.861 1.00 0.00 H new ATOM 0 HA HIS A 23 -23.848 78.255 19.214 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -24.740 77.338 17.140 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -23.590 78.609 16.776 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -22.773 77.845 14.534 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -22.507 74.815 17.439 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -21.546 75.878 13.467 1.00 0.00 H new ATOM 374 N ILE A 24 -22.275 75.637 19.815 1.00 0.00 N ATOM 375 CA ILE A 24 -22.375 74.302 20.498 1.00 0.00 C ATOM 376 C ILE A 24 -23.056 74.548 21.845 1.00 0.00 C ATOM 377 O ILE A 24 -23.851 73.757 22.312 1.00 0.00 O ATOM 378 CB ILE A 24 -20.953 73.718 20.700 1.00 0.00 C ATOM 379 CG1 ILE A 24 -20.476 73.136 19.377 1.00 0.00 C ATOM 380 CG2 ILE A 24 -20.903 72.602 21.780 1.00 0.00 C ATOM 381 CD1 ILE A 24 -19.060 72.584 19.546 1.00 0.00 C ATOM 0 H ILE A 24 -21.344 76.053 19.814 1.00 0.00 H new ATOM 0 HA ILE A 24 -22.947 73.587 19.906 1.00 0.00 H new ATOM 0 HB ILE A 24 -20.312 74.530 21.042 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -21.150 72.344 19.051 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -20.489 73.904 18.604 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -19.882 72.233 21.875 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -21.234 73.006 22.737 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -21.559 71.782 21.487 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -18.717 72.167 18.599 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -18.390 73.388 19.852 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -19.062 71.804 20.307 1.00 0.00 H new ATOM 393 N SER A 25 -22.739 75.656 22.458 1.00 0.00 N ATOM 394 CA SER A 25 -23.343 76.002 23.768 1.00 0.00 C ATOM 395 C SER A 25 -24.611 76.841 23.538 1.00 0.00 C ATOM 396 O SER A 25 -25.520 76.838 24.346 1.00 0.00 O ATOM 397 CB SER A 25 -22.303 76.776 24.598 1.00 0.00 C ATOM 398 OG SER A 25 -22.598 78.171 24.607 1.00 0.00 O ATOM 0 H SER A 25 -22.077 76.343 22.098 1.00 0.00 H new ATOM 0 HA SER A 25 -23.628 75.102 24.313 1.00 0.00 H new ATOM 0 HB2 SER A 25 -22.291 76.396 25.619 1.00 0.00 H new ATOM 0 HB3 SER A 25 -21.307 76.613 24.185 1.00 0.00 H new ATOM 0 HG SER A 25 -23.267 78.359 25.298 1.00 0.00 H new ATOM 404 N LYS A 26 -24.676 77.555 22.440 1.00 0.00 N ATOM 405 CA LYS A 26 -25.882 78.385 22.155 1.00 0.00 C ATOM 406 C LYS A 26 -27.074 77.460 21.896 1.00 0.00 C ATOM 407 O LYS A 26 -28.170 77.695 22.370 1.00 0.00 O ATOM 408 CB LYS A 26 -25.619 79.254 20.924 1.00 0.00 C ATOM 409 CG LYS A 26 -26.146 80.672 21.166 1.00 0.00 C ATOM 410 CD LYS A 26 -25.260 81.381 22.193 1.00 0.00 C ATOM 411 CE LYS A 26 -23.943 81.799 21.534 1.00 0.00 C ATOM 412 NZ LYS A 26 -22.894 81.960 22.581 1.00 0.00 N ATOM 0 H LYS A 26 -23.944 77.597 21.731 1.00 0.00 H new ATOM 0 HA LYS A 26 -26.102 79.029 23.006 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -24.550 79.285 20.711 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -26.105 78.820 20.051 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -26.155 81.232 20.231 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -27.175 80.632 21.524 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -25.774 82.257 22.589 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -25.062 80.719 23.036 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -23.634 81.049 20.806 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -24.076 82.734 20.991 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -21.999 82.244 22.135 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -23.190 82.691 23.259 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -22.761 81.058 23.081 1.00 0.00 H new ATOM 426 N THR A 27 -26.860 76.404 21.152 1.00 0.00 N ATOM 427 CA THR A 27 -27.963 75.445 20.859 1.00 0.00 C ATOM 428 C THR A 27 -28.154 74.527 22.067 1.00 0.00 C ATOM 429 O THR A 27 -29.263 74.290 22.509 1.00 0.00 O ATOM 430 CB THR A 27 -27.597 74.610 19.631 1.00 0.00 C ATOM 431 OG1 THR A 27 -27.015 75.451 18.646 1.00 0.00 O ATOM 432 CG2 THR A 27 -28.856 73.953 19.065 1.00 0.00 C ATOM 0 H THR A 27 -25.961 76.165 20.733 1.00 0.00 H new ATOM 0 HA THR A 27 -28.887 75.989 20.661 1.00 0.00 H new ATOM 0 HB THR A 27 -26.884 73.836 19.916 1.00 0.00 H new ATOM 0 HG1 THR A 27 -26.056 75.547 18.823 1.00 0.00 H new ATOM 0 HG21 THR A 27 -28.594 73.358 18.190 1.00 0.00 H new ATOM 0 HG22 THR A 27 -29.302 73.308 19.822 1.00 0.00 H new ATOM 0 HG23 THR A 27 -29.571 74.724 18.779 1.00 0.00 H new ATOM 440 N MET A 28 -27.075 74.024 22.611 1.00 0.00 N ATOM 441 CA MET A 28 -27.152 73.150 23.780 1.00 0.00 C ATOM 442 C MET A 28 -26.966 74.027 25.020 1.00 0.00 C ATOM 443 O MET A 28 -25.914 74.578 25.250 1.00 0.00 O ATOM 444 CB MET A 28 -26.040 72.102 23.678 1.00 0.00 C ATOM 445 CG MET A 28 -26.180 71.119 24.832 1.00 0.00 C ATOM 446 SD MET A 28 -26.449 69.432 24.214 1.00 0.00 S ATOM 447 CE MET A 28 -27.823 69.786 23.087 1.00 0.00 C ATOM 0 H MET A 28 -26.129 74.198 22.272 1.00 0.00 H new ATOM 0 HA MET A 28 -28.109 72.632 23.840 1.00 0.00 H new ATOM 0 HB2 MET A 28 -26.104 71.576 22.725 1.00 0.00 H new ATOM 0 HB3 MET A 28 -25.063 72.585 23.711 1.00 0.00 H new ATOM 0 HG2 MET A 28 -25.282 71.146 25.449 1.00 0.00 H new ATOM 0 HG3 MET A 28 -27.014 71.415 25.469 1.00 0.00 H new ATOM 0 HE1 MET A 28 -28.312 68.853 22.805 1.00 0.00 H new ATOM 0 HE2 MET A 28 -28.542 70.438 23.583 1.00 0.00 H new ATOM 0 HE3 MET A 28 -27.442 70.280 22.193 1.00 0.00 H new ATOM 457 N ASN A 29 -28.015 74.188 25.773 1.00 0.00 N ATOM 458 CA ASN A 29 -28.012 75.065 26.999 1.00 0.00 C ATOM 459 C ASN A 29 -26.701 75.004 27.808 1.00 0.00 C ATOM 460 O ASN A 29 -26.574 74.236 28.739 1.00 0.00 O ATOM 461 CB ASN A 29 -29.166 74.638 27.904 1.00 0.00 C ATOM 462 CG ASN A 29 -30.479 75.206 27.362 1.00 0.00 C ATOM 463 OD1 ASN A 29 -31.158 74.564 26.586 1.00 0.00 O ATOM 464 ND2 ASN A 29 -30.868 76.393 27.740 1.00 0.00 N ATOM 0 H ASN A 29 -28.911 73.736 25.591 1.00 0.00 H new ATOM 0 HA ASN A 29 -28.118 76.093 26.652 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -29.221 73.550 27.952 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -28.996 74.994 28.920 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -31.742 76.781 27.384 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -30.298 76.933 28.392 1.00 0.00 H new ATOM 471 N ILE A 30 -25.755 75.855 27.482 1.00 0.00 N ATOM 472 CA ILE A 30 -24.456 75.927 28.241 1.00 0.00 C ATOM 473 C ILE A 30 -23.588 77.026 27.614 1.00 0.00 C ATOM 474 O ILE A 30 -23.958 77.619 26.619 1.00 0.00 O ATOM 475 CB ILE A 30 -23.669 74.594 28.226 1.00 0.00 C ATOM 476 CG1 ILE A 30 -23.979 73.770 26.970 1.00 0.00 C ATOM 477 CG2 ILE A 30 -24.014 73.772 29.470 1.00 0.00 C ATOM 478 CD1 ILE A 30 -23.012 72.586 26.880 1.00 0.00 C ATOM 0 H ILE A 30 -25.827 76.516 26.708 1.00 0.00 H new ATOM 0 HA ILE A 30 -24.695 76.144 29.282 1.00 0.00 H new ATOM 0 HB ILE A 30 -22.606 74.836 28.222 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -25.008 73.411 27.003 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -23.888 74.395 26.081 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -23.457 72.835 29.453 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -23.748 74.336 30.364 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -25.083 73.558 29.480 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -23.234 72.002 25.987 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -21.988 72.956 26.826 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -23.125 71.956 27.763 1.00 0.00 H new ATOM 490 N ALA A 31 -22.437 77.300 28.183 1.00 0.00 N ATOM 491 CA ALA A 31 -21.543 78.360 27.614 1.00 0.00 C ATOM 492 C ALA A 31 -20.456 77.696 26.762 1.00 0.00 C ATOM 493 O ALA A 31 -20.232 76.509 26.865 1.00 0.00 O ATOM 494 CB ALA A 31 -20.890 79.145 28.754 1.00 0.00 C ATOM 0 H ALA A 31 -22.078 76.835 29.017 1.00 0.00 H new ATOM 0 HA ALA A 31 -22.129 79.041 26.997 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -20.240 79.916 28.340 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -21.663 79.612 29.364 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -20.301 78.467 29.372 1.00 0.00 H new ATOM 500 N ARG A 32 -19.792 78.443 25.907 1.00 0.00 N ATOM 501 CA ARG A 32 -18.742 77.840 25.046 1.00 0.00 C ATOM 502 C ARG A 32 -17.453 77.614 25.845 1.00 0.00 C ATOM 503 O ARG A 32 -16.780 76.616 25.665 1.00 0.00 O ATOM 504 CB ARG A 32 -18.488 78.764 23.844 1.00 0.00 C ATOM 505 CG ARG A 32 -17.851 80.088 24.286 1.00 0.00 C ATOM 506 CD ARG A 32 -17.418 80.875 23.048 1.00 0.00 C ATOM 507 NE ARG A 32 -17.116 82.288 23.435 1.00 0.00 N ATOM 508 CZ ARG A 32 -16.459 83.097 22.627 1.00 0.00 C ATOM 509 NH1 ARG A 32 -16.043 82.701 21.446 1.00 0.00 N ATOM 510 NH2 ARG A 32 -16.218 84.321 23.009 1.00 0.00 N ATOM 0 H ARG A 32 -19.938 79.444 25.775 1.00 0.00 H new ATOM 0 HA ARG A 32 -19.080 76.868 24.686 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -17.834 78.264 23.129 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -19.428 78.964 23.330 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -18.563 80.670 24.871 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -16.992 79.896 24.928 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -16.538 80.413 22.600 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -18.207 80.853 22.296 1.00 0.00 H new ATOM 0 HE ARG A 32 -17.425 82.633 24.344 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -16.226 81.747 21.134 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -15.537 83.347 20.840 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -16.537 84.642 23.923 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -15.711 84.957 22.393 1.00 0.00 H new ATOM 524 N SER A 33 -17.106 78.521 26.724 1.00 0.00 N ATOM 525 CA SER A 33 -15.865 78.338 27.529 1.00 0.00 C ATOM 526 C SER A 33 -16.137 77.257 28.574 1.00 0.00 C ATOM 527 O SER A 33 -15.308 76.408 28.842 1.00 0.00 O ATOM 528 CB SER A 33 -15.498 79.650 28.222 1.00 0.00 C ATOM 529 OG SER A 33 -14.553 80.353 27.427 1.00 0.00 O ATOM 0 H SER A 33 -17.628 79.376 26.917 1.00 0.00 H new ATOM 0 HA SER A 33 -15.036 78.043 26.886 1.00 0.00 H new ATOM 0 HB2 SER A 33 -16.390 80.258 28.370 1.00 0.00 H new ATOM 0 HB3 SER A 33 -15.082 79.449 29.209 1.00 0.00 H new ATOM 0 HG SER A 33 -14.317 81.196 27.868 1.00 0.00 H new ATOM 535 N THR A 34 -17.319 77.270 29.142 1.00 0.00 N ATOM 536 CA THR A 34 -17.700 76.234 30.150 1.00 0.00 C ATOM 537 C THR A 34 -17.643 74.871 29.464 1.00 0.00 C ATOM 538 O THR A 34 -17.184 73.874 30.012 1.00 0.00 O ATOM 539 CB THR A 34 -19.133 76.511 30.612 1.00 0.00 C ATOM 540 OG1 THR A 34 -19.204 77.818 31.165 1.00 0.00 O ATOM 541 CG2 THR A 34 -19.551 75.485 31.667 1.00 0.00 C ATOM 0 H THR A 34 -18.043 77.962 28.947 1.00 0.00 H new ATOM 0 HA THR A 34 -17.028 76.253 31.008 1.00 0.00 H new ATOM 0 HB THR A 34 -19.806 76.436 29.758 1.00 0.00 H new ATOM 0 HG1 THR A 34 -20.121 77.999 31.460 1.00 0.00 H new ATOM 0 HG21 THR A 34 -20.572 75.690 31.990 1.00 0.00 H new ATOM 0 HG22 THR A 34 -19.500 74.483 31.241 1.00 0.00 H new ATOM 0 HG23 THR A 34 -18.880 75.550 32.523 1.00 0.00 H new ATOM 549 N VAL A 35 -18.090 74.840 28.239 1.00 0.00 N ATOM 550 CA VAL A 35 -18.060 73.588 27.454 1.00 0.00 C ATOM 551 C VAL A 35 -16.605 73.153 27.322 1.00 0.00 C ATOM 552 O VAL A 35 -16.306 71.989 27.430 1.00 0.00 O ATOM 553 CB VAL A 35 -18.705 73.862 26.074 1.00 0.00 C ATOM 554 CG1 VAL A 35 -18.330 72.799 25.025 1.00 0.00 C ATOM 555 CG2 VAL A 35 -20.217 73.847 26.255 1.00 0.00 C ATOM 0 H VAL A 35 -18.479 75.644 27.747 1.00 0.00 H new ATOM 0 HA VAL A 35 -18.620 72.788 27.938 1.00 0.00 H new ATOM 0 HB VAL A 35 -18.340 74.824 25.713 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -18.809 73.040 24.076 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -17.248 72.785 24.892 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -18.667 71.819 25.363 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -20.700 74.038 25.297 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -20.529 72.873 26.631 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -20.506 74.620 26.967 1.00 0.00 H new ATOM 565 N TYR A 36 -15.708 74.084 27.090 1.00 0.00 N ATOM 566 CA TYR A 36 -14.276 73.707 26.941 1.00 0.00 C ATOM 567 C TYR A 36 -13.707 73.225 28.256 1.00 0.00 C ATOM 568 O TYR A 36 -12.741 72.496 28.266 1.00 0.00 O ATOM 569 CB TYR A 36 -13.458 74.862 26.388 1.00 0.00 C ATOM 570 CG TYR A 36 -13.605 74.924 24.882 1.00 0.00 C ATOM 571 CD1 TYR A 36 -13.635 73.751 24.085 1.00 0.00 C ATOM 572 CD2 TYR A 36 -13.705 76.175 24.280 1.00 0.00 C ATOM 573 CE1 TYR A 36 -13.761 73.853 22.707 1.00 0.00 C ATOM 574 CE2 TYR A 36 -13.827 76.280 22.897 1.00 0.00 C ATOM 575 CZ TYR A 36 -13.853 75.120 22.102 1.00 0.00 C ATOM 576 OH TYR A 36 -13.971 75.219 20.727 1.00 0.00 O ATOM 0 H TYR A 36 -15.909 75.080 26.999 1.00 0.00 H new ATOM 0 HA TYR A 36 -14.220 72.887 26.225 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -13.790 75.800 26.833 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -12.409 74.736 26.655 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -13.560 72.779 24.550 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -13.688 77.068 24.888 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -13.788 72.961 22.099 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -13.902 77.253 22.434 1.00 0.00 H new ATOM 0 HH TYR A 36 -13.973 74.322 20.333 1.00 0.00 H new ATOM 586 N LYS A 37 -14.321 73.548 29.365 1.00 0.00 N ATOM 587 CA LYS A 37 -13.831 72.990 30.655 1.00 0.00 C ATOM 588 C LYS A 37 -13.937 71.464 30.509 1.00 0.00 C ATOM 589 O LYS A 37 -13.095 70.706 30.948 1.00 0.00 O ATOM 590 CB LYS A 37 -14.734 73.453 31.792 1.00 0.00 C ATOM 591 CG LYS A 37 -14.637 74.972 31.943 1.00 0.00 C ATOM 592 CD LYS A 37 -15.694 75.449 32.939 1.00 0.00 C ATOM 593 CE LYS A 37 -15.676 76.977 33.011 1.00 0.00 C ATOM 594 NZ LYS A 37 -16.850 77.451 33.797 1.00 0.00 N ATOM 0 H LYS A 37 -15.130 74.166 29.431 1.00 0.00 H new ATOM 0 HA LYS A 37 -12.814 73.313 30.876 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -15.765 73.163 31.591 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -14.442 72.966 32.722 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -13.642 75.252 32.289 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -14.786 75.455 30.977 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -16.680 75.101 32.633 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -15.498 75.026 33.924 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -14.751 77.319 33.476 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -15.703 77.399 32.007 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -16.793 78.482 33.918 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -17.726 77.210 33.292 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -16.851 76.992 34.730 1.00 0.00 H new ATOM 608 N VAL A 38 -14.989 71.044 29.845 1.00 0.00 N ATOM 609 CA VAL A 38 -15.230 69.600 29.583 1.00 0.00 C ATOM 610 C VAL A 38 -14.250 69.050 28.521 1.00 0.00 C ATOM 611 O VAL A 38 -13.563 68.070 28.727 1.00 0.00 O ATOM 612 CB VAL A 38 -16.638 69.440 28.998 1.00 0.00 C ATOM 613 CG1 VAL A 38 -16.980 67.956 28.915 1.00 0.00 C ATOM 614 CG2 VAL A 38 -17.676 70.181 29.854 1.00 0.00 C ATOM 0 H VAL A 38 -15.705 71.664 29.467 1.00 0.00 H new ATOM 0 HA VAL A 38 -15.101 69.062 30.522 1.00 0.00 H new ATOM 0 HB VAL A 38 -16.659 69.876 27.999 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -17.981 67.836 28.500 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -16.258 67.451 28.273 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -16.947 67.519 29.913 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -18.666 70.052 29.418 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -17.670 69.775 30.866 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -17.430 71.242 29.887 1.00 0.00 H new ATOM 624 N ILE A 39 -14.250 69.664 27.366 1.00 0.00 N ATOM 625 CA ILE A 39 -13.403 69.212 26.210 1.00 0.00 C ATOM 626 C ILE A 39 -11.949 69.062 26.638 1.00 0.00 C ATOM 627 O ILE A 39 -11.219 68.223 26.145 1.00 0.00 O ATOM 628 CB ILE A 39 -13.519 70.227 25.050 1.00 0.00 C ATOM 629 CG1 ILE A 39 -14.952 70.754 24.885 1.00 0.00 C ATOM 630 CG2 ILE A 39 -13.131 69.558 23.733 1.00 0.00 C ATOM 631 CD1 ILE A 39 -15.910 69.596 24.737 1.00 0.00 C ATOM 0 H ILE A 39 -14.819 70.487 27.166 1.00 0.00 H new ATOM 0 HA ILE A 39 -13.761 68.240 25.871 1.00 0.00 H new ATOM 0 HB ILE A 39 -12.853 71.055 25.292 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -15.229 71.358 25.749 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -15.012 71.402 24.010 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -13.215 70.279 22.920 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -12.103 69.200 23.796 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -13.797 68.717 23.542 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -16.925 69.976 24.620 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -15.639 69.009 23.859 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -15.859 68.965 25.625 1.00 0.00 H new ATOM 643 N ASN A 40 -11.550 69.864 27.562 1.00 0.00 N ATOM 644 CA ASN A 40 -10.157 69.805 28.083 1.00 0.00 C ATOM 645 C ASN A 40 -10.015 68.572 28.974 1.00 0.00 C ATOM 646 O ASN A 40 -9.023 67.869 28.924 1.00 0.00 O ATOM 647 CB ASN A 40 -9.879 71.056 28.915 1.00 0.00 C ATOM 648 CG ASN A 40 -8.387 71.135 29.242 1.00 0.00 C ATOM 649 OD1 ASN A 40 -7.580 71.435 28.384 1.00 0.00 O ATOM 650 ND2 ASN A 40 -7.982 70.876 30.455 1.00 0.00 N ATOM 0 H ASN A 40 -12.136 70.578 27.995 1.00 0.00 H new ATOM 0 HA ASN A 40 -9.452 69.750 27.254 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -10.189 71.946 28.367 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -10.462 71.030 29.835 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -6.989 70.925 30.683 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -8.658 70.624 31.176 1.00 0.00 H new ATOM 657 N GLU A 41 -11.005 68.311 29.790 1.00 0.00 N ATOM 658 CA GLU A 41 -10.946 67.127 30.693 1.00 0.00 C ATOM 659 C GLU A 41 -11.698 65.952 30.060 1.00 0.00 C ATOM 660 O GLU A 41 -12.144 65.052 30.748 1.00 0.00 O ATOM 661 CB GLU A 41 -11.597 67.489 32.027 1.00 0.00 C ATOM 662 CG GLU A 41 -10.836 68.652 32.664 1.00 0.00 C ATOM 663 CD GLU A 41 -11.584 69.133 33.909 1.00 0.00 C ATOM 664 OE1 GLU A 41 -12.772 69.390 33.799 1.00 0.00 O ATOM 665 OE2 GLU A 41 -10.957 69.236 34.950 1.00 0.00 O ATOM 0 H GLU A 41 -11.854 68.871 29.868 1.00 0.00 H new ATOM 0 HA GLU A 41 -9.907 66.840 30.852 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -12.640 67.764 31.872 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -11.590 66.627 32.694 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -9.828 68.337 32.932 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -10.735 69.469 31.949 1.00 0.00 H new ATOM 672 N SER A 42 -11.840 65.951 28.757 1.00 0.00 N ATOM 673 CA SER A 42 -12.562 64.835 28.078 1.00 0.00 C ATOM 674 C SER A 42 -11.585 63.689 27.802 1.00 0.00 C ATOM 675 O SER A 42 -11.960 62.532 27.799 1.00 0.00 O ATOM 676 CB SER A 42 -13.147 65.335 26.757 1.00 0.00 C ATOM 677 OG SER A 42 -12.099 65.838 25.940 1.00 0.00 O ATOM 0 H SER A 42 -11.486 66.677 28.135 1.00 0.00 H new ATOM 0 HA SER A 42 -13.368 64.479 28.720 1.00 0.00 H new ATOM 0 HB2 SER A 42 -13.665 64.524 26.245 1.00 0.00 H new ATOM 0 HB3 SER A 42 -13.884 66.116 26.945 1.00 0.00 H new ATOM 0 HG SER A 42 -11.819 66.716 26.272 1.00 0.00 H new ATOM 683 N ASN A 43 -10.337 64.006 27.571 1.00 0.00 N ATOM 684 CA ASN A 43 -9.327 62.943 27.294 1.00 0.00 C ATOM 685 C ASN A 43 -8.117 63.137 28.210 1.00 0.00 C ATOM 686 O ASN A 43 -7.961 62.349 29.128 1.00 0.00 O ATOM 687 CB ASN A 43 -8.880 63.030 25.833 1.00 0.00 C ATOM 688 CG ASN A 43 -7.963 61.850 25.507 1.00 0.00 C ATOM 689 OD1 ASN A 43 -6.818 61.824 25.915 1.00 0.00 O ATOM 690 ND2 ASN A 43 -8.419 60.864 24.784 1.00 0.00 N ATOM 691 OXT ASN A 43 -7.368 64.071 27.978 1.00 0.00 O ATOM 0 H ASN A 43 -9.974 64.959 27.562 1.00 0.00 H new ATOM 0 HA ASN A 43 -9.770 61.965 27.480 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -9.749 63.021 25.175 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -8.357 63.970 25.657 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -7.815 60.073 24.562 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -9.379 60.885 24.441 1.00 0.00 H new TER 698 ASN A 43