USER MOD reduce.3.24.130724 H: found=0, std=0, add=380, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 380 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 26 LYS NZ :NH3+ 164:sc= 1.25! (180deg=0.48) USER MOD Set 1.2: A 31 SER OG : rot -99:sc= -0.0117! USER MOD Set 2.1: A 18 SER OG : rot 180:sc= -0.887 USER MOD Set 2.2: A 22 ASN : amide:sc= 0.567 X(o=-0.32,f=0.16) USER MOD Set 3.1: A 13 SER OG : rot 180:sc= 0 USER MOD Set 3.2: A 16 THR OG1 : rot -170:sc= 0.578 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.00793 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0257) USER MOD Single : A 27 GLN : amide:sc= -1.3 X(o=-1.3,f=-1.5) USER MOD Single : A 28 TYR OH : rot 30:sc= -0.195 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 THR OG1 : rot 138:sc= -1.11 USER MOD Single : A 37 LYS NZ :NH3+ -154:sc= 1.25 (180deg=0.708) USER MOD Single : A 39 MET CE :methyl -125:sc= -8.37! (180deg=-12.2!) USER MOD Single : A 45 HIS : no HE2:sc= -1.13 X(o=-1.1,f=-0.63) USER MOD Single : A 46 ASN : amide:sc= -0.0471 X(o=-0.047,f=-0.19) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 20 N LYS A 2 -0.511 11.705 0.201 1.00 0.00 N ATOM 21 CA LYS A 2 -0.018 11.084 -1.074 1.00 0.00 C ATOM 22 C LYS A 2 0.873 9.851 -0.859 1.00 0.00 C ATOM 23 O LYS A 2 1.578 9.725 0.127 1.00 0.00 O ATOM 24 CB LYS A 2 0.766 12.102 -1.914 1.00 0.00 C ATOM 25 CG LYS A 2 -0.154 13.242 -2.374 1.00 0.00 C ATOM 26 CD LYS A 2 0.685 14.441 -2.832 1.00 0.00 C ATOM 27 CE LYS A 2 -0.226 15.585 -3.295 1.00 0.00 C ATOM 28 NZ LYS A 2 0.409 16.328 -4.423 1.00 0.00 N ATOM 0 HA LYS A 2 -0.918 10.760 -1.596 1.00 0.00 H new ATOM 0 HB2 LYS A 2 1.591 12.507 -1.328 1.00 0.00 H new ATOM 0 HB3 LYS A 2 1.203 11.607 -2.781 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -0.790 12.900 -3.190 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -0.814 13.539 -1.559 1.00 0.00 H new ATOM 0 HD2 LYS A 2 1.321 14.782 -2.015 1.00 0.00 H new ATOM 0 HD3 LYS A 2 1.345 14.141 -3.646 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -1.190 15.186 -3.610 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -0.418 16.265 -2.465 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -0.218 17.100 -4.727 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 1.318 16.724 -4.110 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 0.570 15.679 -5.219 1.00 0.00 H new ATOM 42 N LEU A 3 0.820 8.957 -1.818 1.00 0.00 N ATOM 43 CA LEU A 3 1.607 7.681 -1.821 1.00 0.00 C ATOM 44 C LEU A 3 3.099 7.973 -1.613 1.00 0.00 C ATOM 45 O LEU A 3 3.736 7.313 -0.809 1.00 0.00 O ATOM 46 CB LEU A 3 1.437 6.986 -3.178 1.00 0.00 C ATOM 47 CG LEU A 3 1.055 5.512 -3.012 1.00 0.00 C ATOM 48 CD1 LEU A 3 0.899 4.888 -4.397 1.00 0.00 C ATOM 49 CD2 LEU A 3 2.147 4.745 -2.259 1.00 0.00 C ATOM 0 H LEU A 3 0.230 9.068 -2.643 1.00 0.00 H new ATOM 0 HA LEU A 3 1.243 7.045 -1.014 1.00 0.00 H new ATOM 0 HB2 LEU A 3 0.669 7.499 -3.756 1.00 0.00 H new ATOM 0 HB3 LEU A 3 2.365 7.060 -3.745 1.00 0.00 H new ATOM 0 HG LEU A 3 0.125 5.455 -2.446 1.00 0.00 H new ATOM 0 HD11 LEU A 3 0.627 3.838 -4.294 1.00 0.00 H new ATOM 0 HD12 LEU A 3 0.118 5.413 -4.947 1.00 0.00 H new ATOM 0 HD13 LEU A 3 1.841 4.967 -4.940 1.00 0.00 H new ATOM 0 HD21 LEU A 3 1.852 3.701 -2.154 1.00 0.00 H new ATOM 0 HD22 LEU A 3 3.082 4.804 -2.816 1.00 0.00 H new ATOM 0 HD23 LEU A 3 2.285 5.184 -1.271 1.00 0.00 H new ATOM 61 N ASP A 4 3.632 8.944 -2.327 1.00 0.00 N ATOM 62 CA ASP A 4 5.079 9.317 -2.206 1.00 0.00 C ATOM 63 C ASP A 4 5.400 9.731 -0.765 1.00 0.00 C ATOM 64 O ASP A 4 6.421 9.328 -0.235 1.00 0.00 O ATOM 65 CB ASP A 4 5.412 10.473 -3.156 1.00 0.00 C ATOM 66 CG ASP A 4 6.928 10.557 -3.365 1.00 0.00 C ATOM 67 OD1 ASP A 4 7.438 9.812 -4.187 1.00 0.00 O ATOM 68 OD2 ASP A 4 7.552 11.368 -2.700 1.00 0.00 O ATOM 0 H ASP A 4 3.110 9.503 -3.002 1.00 0.00 H new ATOM 0 HA ASP A 4 5.682 8.449 -2.474 1.00 0.00 H new ATOM 0 HB2 ASP A 4 4.912 10.324 -4.113 1.00 0.00 H new ATOM 0 HB3 ASP A 4 5.040 11.412 -2.745 1.00 0.00 H new ATOM 73 N GLU A 5 4.546 10.512 -0.141 1.00 0.00 N ATOM 74 CA GLU A 5 4.769 10.961 1.264 1.00 0.00 C ATOM 75 C GLU A 5 4.657 9.762 2.213 1.00 0.00 C ATOM 76 O GLU A 5 5.470 9.603 3.107 1.00 0.00 O ATOM 77 CB GLU A 5 3.782 12.094 1.541 1.00 0.00 C ATOM 78 CG GLU A 5 2.567 11.718 2.392 1.00 0.00 C ATOM 79 CD GLU A 5 1.769 12.990 2.687 1.00 0.00 C ATOM 80 OE1 GLU A 5 1.072 13.458 1.799 1.00 0.00 O ATOM 81 OE2 GLU A 5 1.873 13.480 3.798 1.00 0.00 O ATOM 0 H GLU A 5 3.685 10.862 -0.562 1.00 0.00 H new ATOM 0 HA GLU A 5 5.772 11.355 1.428 1.00 0.00 H new ATOM 0 HB2 GLU A 5 4.316 12.903 2.039 1.00 0.00 H new ATOM 0 HB3 GLU A 5 3.428 12.485 0.587 1.00 0.00 H new ATOM 0 HG2 GLU A 5 1.945 10.994 1.865 1.00 0.00 H new ATOM 0 HG3 GLU A 5 2.887 11.247 3.322 1.00 0.00 H new ATOM 88 N ILE A 6 3.666 8.928 2.002 1.00 0.00 N ATOM 89 CA ILE A 6 3.448 7.709 2.836 1.00 0.00 C ATOM 90 C ILE A 6 4.649 6.765 2.623 1.00 0.00 C ATOM 91 O ILE A 6 5.009 6.032 3.529 1.00 0.00 O ATOM 92 CB ILE A 6 2.100 7.094 2.422 1.00 0.00 C ATOM 93 CG1 ILE A 6 1.012 8.050 2.941 1.00 0.00 C ATOM 94 CG2 ILE A 6 1.934 5.671 2.975 1.00 0.00 C ATOM 95 CD1 ILE A 6 -0.302 7.337 3.267 1.00 0.00 C ATOM 0 H ILE A 6 2.978 9.050 1.259 1.00 0.00 H new ATOM 0 HA ILE A 6 3.394 7.925 3.903 1.00 0.00 H new ATOM 0 HB ILE A 6 2.032 6.988 1.339 1.00 0.00 H new ATOM 0 HG12 ILE A 6 1.376 8.556 3.835 1.00 0.00 H new ATOM 0 HG13 ILE A 6 0.825 8.820 2.193 1.00 0.00 H new ATOM 0 HG21 ILE A 6 0.970 5.269 2.662 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.733 5.036 2.592 1.00 0.00 H new ATOM 0 HG23 ILE A 6 1.980 5.696 4.064 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -1.030 8.063 3.628 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -0.686 6.854 2.369 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -0.127 6.585 4.037 1.00 0.00 H new ATOM 107 N ALA A 7 5.260 6.794 1.453 1.00 0.00 N ATOM 108 CA ALA A 7 6.443 5.933 1.143 1.00 0.00 C ATOM 109 C ALA A 7 7.644 6.455 1.940 1.00 0.00 C ATOM 110 O ALA A 7 8.335 5.667 2.558 1.00 0.00 O ATOM 111 CB ALA A 7 6.777 5.981 -0.353 1.00 0.00 C ATOM 0 H ALA A 7 4.974 7.399 0.683 1.00 0.00 H new ATOM 0 HA ALA A 7 6.214 4.902 1.413 1.00 0.00 H new ATOM 0 HB1 ALA A 7 7.641 5.347 -0.553 1.00 0.00 H new ATOM 0 HB2 ALA A 7 5.923 5.623 -0.928 1.00 0.00 H new ATOM 0 HB3 ALA A 7 7.005 7.007 -0.642 1.00 0.00 H new ATOM 117 N ARG A 8 7.877 7.753 1.927 1.00 0.00 N ATOM 118 CA ARG A 8 9.022 8.357 2.679 1.00 0.00 C ATOM 119 C ARG A 8 8.778 8.272 4.197 1.00 0.00 C ATOM 120 O ARG A 8 9.721 8.199 4.965 1.00 0.00 O ATOM 121 CB ARG A 8 9.279 9.796 2.187 1.00 0.00 C ATOM 122 CG ARG A 8 8.215 10.803 2.645 1.00 0.00 C ATOM 123 CD ARG A 8 8.878 12.016 3.312 1.00 0.00 C ATOM 124 NE ARG A 8 9.683 12.795 2.320 1.00 0.00 N ATOM 125 CZ ARG A 8 9.358 14.027 2.021 1.00 0.00 C ATOM 126 NH1 ARG A 8 8.493 14.260 1.066 1.00 0.00 N ATOM 127 NH2 ARG A 8 9.905 15.015 2.684 1.00 0.00 N ATOM 0 H ARG A 8 7.308 8.427 1.415 1.00 0.00 H new ATOM 0 HA ARG A 8 9.930 7.788 2.482 1.00 0.00 H new ATOM 0 HB2 ARG A 8 10.255 10.124 2.545 1.00 0.00 H new ATOM 0 HB3 ARG A 8 9.322 9.796 1.098 1.00 0.00 H new ATOM 0 HG2 ARG A 8 7.622 11.129 1.791 1.00 0.00 H new ATOM 0 HG3 ARG A 8 7.530 10.325 3.345 1.00 0.00 H new ATOM 0 HD2 ARG A 8 8.114 12.658 3.751 1.00 0.00 H new ATOM 0 HD3 ARG A 8 9.521 11.682 4.127 1.00 0.00 H new ATOM 0 HE ARG A 8 10.491 12.362 1.873 1.00 0.00 H new ATOM 0 HH11 ARG A 8 8.074 13.482 0.557 1.00 0.00 H new ATOM 0 HH12 ARG A 8 8.238 15.219 0.831 1.00 0.00 H new ATOM 0 HH21 ARG A 8 10.578 14.821 3.426 1.00 0.00 H new ATOM 0 HH22 ARG A 8 9.658 15.979 2.459 1.00 0.00 H new ATOM 141 N LEU A 9 7.528 8.271 4.618 1.00 0.00 N ATOM 142 CA LEU A 9 7.148 8.181 6.057 1.00 0.00 C ATOM 143 C LEU A 9 7.260 6.713 6.492 1.00 0.00 C ATOM 144 O LEU A 9 7.751 6.432 7.570 1.00 0.00 O ATOM 145 CB LEU A 9 5.701 8.661 6.211 1.00 0.00 C ATOM 146 CG LEU A 9 5.658 10.167 6.491 1.00 0.00 C ATOM 147 CD1 LEU A 9 4.219 10.670 6.368 1.00 0.00 C ATOM 148 CD2 LEU A 9 6.167 10.452 7.907 1.00 0.00 C ATOM 0 H LEU A 9 6.728 8.332 3.988 1.00 0.00 H new ATOM 0 HA LEU A 9 7.802 8.799 6.673 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.140 8.438 5.303 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.218 8.121 7.025 1.00 0.00 H new ATOM 0 HG LEU A 9 6.293 10.679 5.768 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.190 11.741 6.567 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.851 10.478 5.360 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.589 10.149 7.089 1.00 0.00 H new ATOM 0 HD21 LEU A 9 6.133 11.525 8.097 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.537 9.935 8.631 1.00 0.00 H new ATOM 0 HD23 LEU A 9 7.194 10.099 8.002 1.00 0.00 H new ATOM 160 N ALA A 10 6.816 5.797 5.655 1.00 0.00 N ATOM 161 CA ALA A 10 6.875 4.332 5.956 1.00 0.00 C ATOM 162 C ALA A 10 8.327 3.852 5.817 1.00 0.00 C ATOM 163 O ALA A 10 8.803 3.090 6.641 1.00 0.00 O ATOM 164 CB ALA A 10 5.993 3.568 4.967 1.00 0.00 C ATOM 0 H ALA A 10 6.403 6.017 4.749 1.00 0.00 H new ATOM 0 HA ALA A 10 6.519 4.152 6.970 1.00 0.00 H new ATOM 0 HB1 ALA A 10 6.038 2.502 5.188 1.00 0.00 H new ATOM 0 HB2 ALA A 10 4.963 3.914 5.055 1.00 0.00 H new ATOM 0 HB3 ALA A 10 6.349 3.743 3.952 1.00 0.00 H new ATOM 170 N GLY A 11 9.009 4.303 4.786 1.00 0.00 N ATOM 171 CA GLY A 11 10.430 3.927 4.528 1.00 0.00 C ATOM 172 C GLY A 11 10.630 3.118 3.241 1.00 0.00 C ATOM 173 O GLY A 11 11.491 2.253 3.218 1.00 0.00 O ATOM 0 H GLY A 11 8.619 4.939 4.091 1.00 0.00 H new ATOM 0 HA2 GLY A 11 11.032 4.834 4.474 1.00 0.00 H new ATOM 0 HA3 GLY A 11 10.802 3.347 5.373 1.00 0.00 H new ATOM 177 N VAL A 12 9.880 3.380 2.197 1.00 0.00 N ATOM 178 CA VAL A 12 10.035 2.629 0.904 1.00 0.00 C ATOM 179 C VAL A 12 9.941 3.586 -0.301 1.00 0.00 C ATOM 180 O VAL A 12 10.192 4.772 -0.165 1.00 0.00 O ATOM 181 CB VAL A 12 9.025 1.467 0.788 1.00 0.00 C ATOM 182 CG1 VAL A 12 9.017 0.602 2.043 1.00 0.00 C ATOM 183 CG2 VAL A 12 7.596 1.955 0.538 1.00 0.00 C ATOM 0 H VAL A 12 9.153 4.095 2.184 1.00 0.00 H new ATOM 0 HA VAL A 12 11.029 2.182 0.900 1.00 0.00 H new ATOM 0 HB VAL A 12 9.357 0.880 -0.068 1.00 0.00 H new ATOM 0 HG11 VAL A 12 8.294 -0.205 1.924 1.00 0.00 H new ATOM 0 HG12 VAL A 12 10.010 0.180 2.200 1.00 0.00 H new ATOM 0 HG13 VAL A 12 8.742 1.212 2.903 1.00 0.00 H new ATOM 0 HG21 VAL A 12 6.926 1.098 0.465 1.00 0.00 H new ATOM 0 HG22 VAL A 12 7.280 2.593 1.363 1.00 0.00 H new ATOM 0 HG23 VAL A 12 7.563 2.522 -0.392 1.00 0.00 H new ATOM 193 N SER A 13 9.586 3.088 -1.465 1.00 0.00 N ATOM 194 CA SER A 13 9.461 3.920 -2.702 1.00 0.00 C ATOM 195 C SER A 13 7.980 4.164 -3.015 1.00 0.00 C ATOM 196 O SER A 13 7.104 3.515 -2.461 1.00 0.00 O ATOM 197 CB SER A 13 10.077 3.203 -3.914 1.00 0.00 C ATOM 198 OG SER A 13 11.170 2.376 -3.531 1.00 0.00 O ATOM 0 H SER A 13 9.371 2.101 -1.609 1.00 0.00 H new ATOM 0 HA SER A 13 9.985 4.859 -2.522 1.00 0.00 H new ATOM 0 HB2 SER A 13 9.316 2.597 -4.405 1.00 0.00 H new ATOM 0 HB3 SER A 13 10.415 3.941 -4.641 1.00 0.00 H new ATOM 0 HG SER A 13 11.538 1.933 -4.324 1.00 0.00 H new ATOM 204 N ARG A 14 7.718 5.092 -3.911 1.00 0.00 N ATOM 205 CA ARG A 14 6.320 5.437 -4.331 1.00 0.00 C ATOM 206 C ARG A 14 5.550 4.171 -4.743 1.00 0.00 C ATOM 207 O ARG A 14 4.348 4.125 -4.561 1.00 0.00 O ATOM 208 CB ARG A 14 6.356 6.420 -5.508 1.00 0.00 C ATOM 209 CG ARG A 14 5.263 7.477 -5.337 1.00 0.00 C ATOM 210 CD ARG A 14 5.128 8.303 -6.620 1.00 0.00 C ATOM 211 NE ARG A 14 3.811 8.030 -7.275 1.00 0.00 N ATOM 212 CZ ARG A 14 3.639 8.273 -8.548 1.00 0.00 C ATOM 213 NH1 ARG A 14 3.994 7.379 -9.433 1.00 0.00 N ATOM 214 NH2 ARG A 14 3.112 9.409 -8.929 1.00 0.00 N ATOM 0 H ARG A 14 8.439 5.639 -4.381 1.00 0.00 H new ATOM 0 HA ARG A 14 5.811 5.899 -3.485 1.00 0.00 H new ATOM 0 HB2 ARG A 14 7.333 6.900 -5.562 1.00 0.00 H new ATOM 0 HB3 ARG A 14 6.212 5.884 -6.446 1.00 0.00 H new ATOM 0 HG2 ARG A 14 4.313 6.996 -5.103 1.00 0.00 H new ATOM 0 HG3 ARG A 14 5.505 8.130 -4.498 1.00 0.00 H new ATOM 0 HD2 ARG A 14 5.214 9.365 -6.388 1.00 0.00 H new ATOM 0 HD3 ARG A 14 5.940 8.060 -7.305 1.00 0.00 H new ATOM 0 HE ARG A 14 3.041 7.651 -6.724 1.00 0.00 H new ATOM 0 HH11 ARG A 14 4.404 6.496 -9.129 1.00 0.00 H new ATOM 0 HH12 ARG A 14 3.861 7.565 -10.427 1.00 0.00 H new ATOM 0 HH21 ARG A 14 2.837 10.102 -8.233 1.00 0.00 H new ATOM 0 HH22 ARG A 14 2.977 9.601 -9.922 1.00 0.00 H new ATOM 228 N THR A 15 6.226 3.174 -5.284 1.00 0.00 N ATOM 229 CA THR A 15 5.562 1.906 -5.711 1.00 0.00 C ATOM 230 C THR A 15 5.610 0.884 -4.576 1.00 0.00 C ATOM 231 O THR A 15 4.607 0.269 -4.293 1.00 0.00 O ATOM 232 CB THR A 15 6.213 1.249 -6.931 1.00 0.00 C ATOM 233 OG1 THR A 15 7.370 1.951 -7.380 1.00 0.00 O ATOM 234 CG2 THR A 15 5.190 1.134 -8.063 1.00 0.00 C ATOM 0 H THR A 15 7.233 3.195 -5.448 1.00 0.00 H new ATOM 0 HA THR A 15 4.542 2.188 -5.973 1.00 0.00 H new ATOM 0 HB THR A 15 6.544 0.256 -6.628 1.00 0.00 H new ATOM 0 HG1 THR A 15 7.750 1.492 -8.158 1.00 0.00 H new ATOM 0 HG21 THR A 15 5.657 0.666 -8.929 1.00 0.00 H new ATOM 0 HG22 THR A 15 4.348 0.526 -7.732 1.00 0.00 H new ATOM 0 HG23 THR A 15 4.835 2.128 -8.335 1.00 0.00 H new ATOM 242 N THR A 16 6.742 0.697 -3.932 1.00 0.00 N ATOM 243 CA THR A 16 6.847 -0.289 -2.810 1.00 0.00 C ATOM 244 C THR A 16 5.795 0.048 -1.759 1.00 0.00 C ATOM 245 O THR A 16 5.181 -0.839 -1.197 1.00 0.00 O ATOM 246 CB THR A 16 8.223 -0.345 -2.137 1.00 0.00 C ATOM 247 OG1 THR A 16 9.169 0.512 -2.771 1.00 0.00 O ATOM 248 CG2 THR A 16 8.723 -1.791 -2.138 1.00 0.00 C ATOM 0 H THR A 16 7.608 1.194 -4.141 1.00 0.00 H new ATOM 0 HA THR A 16 6.686 -1.272 -3.252 1.00 0.00 H new ATOM 0 HB THR A 16 8.115 0.011 -1.112 1.00 0.00 H new ATOM 0 HG1 THR A 16 10.064 0.331 -2.416 1.00 0.00 H new ATOM 0 HG21 THR A 16 9.702 -1.838 -1.661 1.00 0.00 H new ATOM 0 HG22 THR A 16 8.021 -2.419 -1.589 1.00 0.00 H new ATOM 0 HG23 THR A 16 8.803 -2.148 -3.165 1.00 0.00 H new ATOM 256 N ALA A 17 5.587 1.318 -1.523 1.00 0.00 N ATOM 257 CA ALA A 17 4.568 1.769 -0.536 1.00 0.00 C ATOM 258 C ALA A 17 3.221 1.467 -1.195 1.00 0.00 C ATOM 259 O ALA A 17 2.322 0.985 -0.536 1.00 0.00 O ATOM 260 CB ALA A 17 4.756 3.255 -0.226 1.00 0.00 C ATOM 0 H ALA A 17 6.093 2.074 -1.984 1.00 0.00 H new ATOM 0 HA ALA A 17 4.647 1.261 0.425 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.005 3.574 0.497 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.751 3.417 0.189 1.00 0.00 H new ATOM 0 HB3 ALA A 17 4.646 3.835 -1.143 1.00 0.00 H new ATOM 266 N SER A 18 3.114 1.727 -2.483 1.00 0.00 N ATOM 267 CA SER A 18 1.885 1.468 -3.299 1.00 0.00 C ATOM 268 C SER A 18 1.442 0.012 -3.089 1.00 0.00 C ATOM 269 O SER A 18 0.255 -0.257 -3.083 1.00 0.00 O ATOM 270 CB SER A 18 2.247 1.666 -4.776 1.00 0.00 C ATOM 271 OG SER A 18 1.105 2.023 -5.541 1.00 0.00 O ATOM 0 H SER A 18 3.877 2.131 -3.026 1.00 0.00 H new ATOM 0 HA SER A 18 1.082 2.143 -3.004 1.00 0.00 H new ATOM 0 HB2 SER A 18 3.006 2.443 -4.866 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.682 0.749 -5.173 1.00 0.00 H new ATOM 0 HG SER A 18 1.364 2.145 -6.478 1.00 0.00 H new ATOM 277 N TYR A 19 2.381 -0.897 -2.909 1.00 0.00 N ATOM 278 CA TYR A 19 2.085 -2.344 -2.681 1.00 0.00 C ATOM 279 C TYR A 19 1.197 -2.425 -1.439 1.00 0.00 C ATOM 280 O TYR A 19 0.165 -3.066 -1.430 1.00 0.00 O ATOM 281 CB TYR A 19 3.373 -3.093 -2.336 1.00 0.00 C ATOM 282 CG TYR A 19 4.430 -3.061 -3.424 1.00 0.00 C ATOM 283 CD1 TYR A 19 4.223 -2.445 -4.669 1.00 0.00 C ATOM 284 CD2 TYR A 19 5.660 -3.667 -3.159 1.00 0.00 C ATOM 285 CE1 TYR A 19 5.234 -2.436 -5.633 1.00 0.00 C ATOM 286 CE2 TYR A 19 6.672 -3.662 -4.121 1.00 0.00 C ATOM 287 CZ TYR A 19 6.462 -3.046 -5.358 1.00 0.00 C ATOM 288 OH TYR A 19 7.464 -3.038 -6.305 1.00 0.00 O ATOM 0 H TYR A 19 3.377 -0.678 -2.912 1.00 0.00 H new ATOM 0 HA TYR A 19 1.623 -2.772 -3.571 1.00 0.00 H new ATOM 0 HB2 TYR A 19 3.794 -2.666 -1.426 1.00 0.00 H new ATOM 0 HB3 TYR A 19 3.127 -4.132 -2.117 1.00 0.00 H new ATOM 0 HD1 TYR A 19 3.275 -1.975 -4.883 1.00 0.00 H new ATOM 0 HD2 TYR A 19 5.829 -4.142 -2.204 1.00 0.00 H new ATOM 0 HE1 TYR A 19 5.068 -1.959 -6.588 1.00 0.00 H new ATOM 0 HE2 TYR A 19 7.619 -4.135 -3.909 1.00 0.00 H new ATOM 0 HH TYR A 19 8.251 -3.504 -5.953 1.00 0.00 H new ATOM 298 N VAL A 20 1.644 -1.749 -0.408 1.00 0.00 N ATOM 299 CA VAL A 20 0.923 -1.703 0.888 1.00 0.00 C ATOM 300 C VAL A 20 -0.384 -0.895 0.791 1.00 0.00 C ATOM 301 O VAL A 20 -1.386 -1.301 1.350 1.00 0.00 O ATOM 302 CB VAL A 20 1.861 -1.119 1.953 1.00 0.00 C ATOM 303 CG1 VAL A 20 1.093 -0.589 3.165 1.00 0.00 C ATOM 304 CG2 VAL A 20 2.844 -2.199 2.418 1.00 0.00 C ATOM 0 H VAL A 20 2.510 -1.211 -0.420 1.00 0.00 H new ATOM 0 HA VAL A 20 0.635 -2.716 1.169 1.00 0.00 H new ATOM 0 HB VAL A 20 2.394 -0.284 1.499 1.00 0.00 H new ATOM 0 HG11 VAL A 20 1.796 -0.185 3.893 1.00 0.00 H new ATOM 0 HG12 VAL A 20 0.409 0.197 2.847 1.00 0.00 H new ATOM 0 HG13 VAL A 20 0.526 -1.401 3.620 1.00 0.00 H new ATOM 0 HG21 VAL A 20 3.510 -1.784 3.174 1.00 0.00 H new ATOM 0 HG22 VAL A 20 2.290 -3.036 2.842 1.00 0.00 H new ATOM 0 HG23 VAL A 20 3.432 -2.546 1.568 1.00 0.00 H new ATOM 314 N ILE A 21 -0.372 0.229 0.107 1.00 0.00 N ATOM 315 CA ILE A 21 -1.579 1.099 -0.040 1.00 0.00 C ATOM 316 C ILE A 21 -2.652 0.411 -0.893 1.00 0.00 C ATOM 317 O ILE A 21 -3.820 0.421 -0.539 1.00 0.00 O ATOM 318 CB ILE A 21 -1.200 2.441 -0.675 1.00 0.00 C ATOM 319 CG1 ILE A 21 0.119 2.933 -0.065 1.00 0.00 C ATOM 320 CG2 ILE A 21 -2.327 3.445 -0.432 1.00 0.00 C ATOM 321 CD1 ILE A 21 0.180 4.436 0.225 1.00 0.00 C ATOM 0 H ILE A 21 0.456 0.587 -0.370 1.00 0.00 H new ATOM 0 HA ILE A 21 -1.984 1.276 0.956 1.00 0.00 H new ATOM 0 HB ILE A 21 -1.062 2.329 -1.750 1.00 0.00 H new ATOM 0 HG12 ILE A 21 0.296 2.392 0.865 1.00 0.00 H new ATOM 0 HG13 ILE A 21 0.933 2.676 -0.743 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -2.064 4.403 -0.881 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -3.248 3.074 -0.881 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -2.473 3.575 0.640 1.00 0.00 H new ATOM 0 HD11 ILE A 21 1.151 4.685 0.654 1.00 0.00 H new ATOM 0 HD12 ILE A 21 0.040 4.991 -0.702 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.607 4.703 0.930 1.00 0.00 H new ATOM 333 N ASN A 22 -2.255 -0.175 -1.998 1.00 0.00 N ATOM 334 CA ASN A 22 -3.200 -0.879 -2.916 1.00 0.00 C ATOM 335 C ASN A 22 -3.568 -2.268 -2.374 1.00 0.00 C ATOM 336 O ASN A 22 -4.634 -2.763 -2.689 1.00 0.00 O ATOM 337 CB ASN A 22 -2.524 -1.046 -4.279 1.00 0.00 C ATOM 338 CG ASN A 22 -2.555 0.273 -5.054 1.00 0.00 C ATOM 339 OD1 ASN A 22 -3.439 0.504 -5.854 1.00 0.00 O ATOM 340 ND2 ASN A 22 -1.612 1.153 -4.849 1.00 0.00 N ATOM 0 H ASN A 22 -1.284 -0.193 -2.308 1.00 0.00 H new ATOM 0 HA ASN A 22 -4.111 -0.287 -3.000 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -1.493 -1.371 -4.143 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -3.031 -1.823 -4.851 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -1.618 2.035 -5.361 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -0.870 0.958 -4.177 1.00 0.00 H new ATOM 347 N GLY A 23 -2.714 -2.889 -1.587 1.00 0.00 N ATOM 348 CA GLY A 23 -2.990 -4.246 -1.020 1.00 0.00 C ATOM 349 C GLY A 23 -2.435 -5.313 -1.970 1.00 0.00 C ATOM 350 O GLY A 23 -3.117 -6.272 -2.283 1.00 0.00 O ATOM 0 H GLY A 23 -1.814 -2.497 -1.309 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.529 -4.343 -0.037 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.063 -4.385 -0.885 1.00 0.00 H new ATOM 354 N LYS A 24 -1.211 -5.132 -2.417 1.00 0.00 N ATOM 355 CA LYS A 24 -0.523 -6.071 -3.349 1.00 0.00 C ATOM 356 C LYS A 24 0.879 -6.484 -2.858 1.00 0.00 C ATOM 357 O LYS A 24 1.605 -7.109 -3.609 1.00 0.00 O ATOM 358 CB LYS A 24 -0.380 -5.331 -4.671 1.00 0.00 C ATOM 359 CG LYS A 24 -1.417 -5.806 -5.694 1.00 0.00 C ATOM 360 CD LYS A 24 -1.706 -4.694 -6.706 1.00 0.00 C ATOM 361 CE LYS A 24 -2.751 -5.153 -7.732 1.00 0.00 C ATOM 362 NZ LYS A 24 -2.176 -6.161 -8.675 1.00 0.00 N ATOM 0 H LYS A 24 -0.639 -4.329 -2.156 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.108 -6.987 -3.430 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -0.496 -4.260 -4.504 1.00 0.00 H new ATOM 0 HB3 LYS A 24 0.623 -5.485 -5.069 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -1.049 -6.692 -6.211 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -2.337 -6.093 -5.185 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -2.065 -3.806 -6.186 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -0.786 -4.413 -7.218 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -3.608 -5.583 -7.214 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -3.116 -4.293 -8.293 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -2.864 -6.365 -9.427 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -1.304 -5.784 -9.097 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -1.959 -7.037 -8.157 1.00 0.00 H new ATOM 376 N ALA A 25 1.260 -6.149 -1.644 1.00 0.00 N ATOM 377 CA ALA A 25 2.608 -6.497 -1.072 1.00 0.00 C ATOM 378 C ALA A 25 3.070 -7.925 -1.414 1.00 0.00 C ATOM 379 O ALA A 25 4.102 -8.077 -2.048 1.00 0.00 O ATOM 380 CB ALA A 25 2.586 -6.300 0.447 1.00 0.00 C ATOM 0 H ALA A 25 0.666 -5.627 -1.000 1.00 0.00 H new ATOM 0 HA ALA A 25 3.331 -5.824 -1.533 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.562 -6.552 0.861 1.00 0.00 H new ATOM 0 HB2 ALA A 25 2.353 -5.260 0.676 1.00 0.00 H new ATOM 0 HB3 ALA A 25 1.827 -6.947 0.887 1.00 0.00 H new ATOM 386 N LYS A 26 2.323 -8.932 -1.009 1.00 0.00 N ATOM 387 CA LYS A 26 2.656 -10.363 -1.282 1.00 0.00 C ATOM 388 C LYS A 26 2.805 -10.602 -2.798 1.00 0.00 C ATOM 389 O LYS A 26 3.619 -11.410 -3.206 1.00 0.00 O ATOM 390 CB LYS A 26 1.535 -11.251 -0.721 1.00 0.00 C ATOM 391 CG LYS A 26 2.001 -12.026 0.522 1.00 0.00 C ATOM 392 CD LYS A 26 1.261 -11.516 1.765 1.00 0.00 C ATOM 393 CE LYS A 26 1.314 -12.550 2.899 1.00 0.00 C ATOM 394 NZ LYS A 26 2.545 -12.372 3.725 1.00 0.00 N ATOM 0 H LYS A 26 1.461 -8.807 -0.478 1.00 0.00 H new ATOM 0 HA LYS A 26 3.602 -10.611 -0.801 1.00 0.00 H new ATOM 0 HB2 LYS A 26 0.674 -10.634 -0.465 1.00 0.00 H new ATOM 0 HB3 LYS A 26 1.207 -11.953 -1.488 1.00 0.00 H new ATOM 0 HG2 LYS A 26 1.813 -13.091 0.388 1.00 0.00 H new ATOM 0 HG3 LYS A 26 3.076 -11.906 0.654 1.00 0.00 H new ATOM 0 HD2 LYS A 26 1.708 -10.580 2.100 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.223 -11.301 1.512 1.00 0.00 H new ATOM 0 HE2 LYS A 26 0.431 -12.450 3.529 1.00 0.00 H new ATOM 0 HE3 LYS A 26 1.294 -13.556 2.480 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 2.436 -12.882 4.625 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 3.366 -12.749 3.210 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 2.691 -11.360 3.916 1.00 0.00 H new ATOM 408 N GLN A 27 2.033 -9.908 -3.608 1.00 0.00 N ATOM 409 CA GLN A 27 2.075 -10.037 -5.104 1.00 0.00 C ATOM 410 C GLN A 27 3.446 -9.631 -5.655 1.00 0.00 C ATOM 411 O GLN A 27 3.933 -10.232 -6.595 1.00 0.00 O ATOM 412 CB GLN A 27 1.084 -9.070 -5.764 1.00 0.00 C ATOM 413 CG GLN A 27 -0.310 -9.192 -5.144 1.00 0.00 C ATOM 414 CD GLN A 27 -1.408 -9.260 -6.213 1.00 0.00 C ATOM 415 OE1 GLN A 27 -1.234 -9.838 -7.269 1.00 0.00 O ATOM 416 NE2 GLN A 27 -2.563 -8.691 -5.993 1.00 0.00 N ATOM 0 H GLN A 27 1.347 -9.229 -3.277 1.00 0.00 H new ATOM 0 HA GLN A 27 1.841 -11.079 -5.323 1.00 0.00 H new ATOM 0 HB2 GLN A 27 1.444 -8.047 -5.656 1.00 0.00 H new ATOM 0 HB3 GLN A 27 1.028 -9.277 -6.833 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -0.353 -10.086 -4.522 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -0.492 -8.339 -4.490 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -2.731 -8.201 -5.114 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -3.297 -8.737 -6.700 1.00 0.00 H new ATOM 425 N TYR A 28 4.034 -8.612 -5.077 1.00 0.00 N ATOM 426 CA TYR A 28 5.355 -8.084 -5.504 1.00 0.00 C ATOM 427 C TYR A 28 6.483 -8.814 -4.758 1.00 0.00 C ATOM 428 O TYR A 28 6.866 -9.893 -5.178 1.00 0.00 O ATOM 429 CB TYR A 28 5.273 -6.579 -5.216 1.00 0.00 C ATOM 430 CG TYR A 28 4.210 -5.927 -6.076 1.00 0.00 C ATOM 431 CD1 TYR A 28 4.263 -6.039 -7.470 1.00 0.00 C ATOM 432 CD2 TYR A 28 3.174 -5.200 -5.481 1.00 0.00 C ATOM 433 CE1 TYR A 28 3.288 -5.432 -8.266 1.00 0.00 C ATOM 434 CE2 TYR A 28 2.202 -4.590 -6.278 1.00 0.00 C ATOM 435 CZ TYR A 28 2.255 -4.703 -7.669 1.00 0.00 C ATOM 436 OH TYR A 28 1.285 -4.092 -8.438 1.00 0.00 O ATOM 0 H TYR A 28 3.626 -8.106 -4.290 1.00 0.00 H new ATOM 0 HA TYR A 28 5.584 -8.249 -6.557 1.00 0.00 H new ATOM 0 HB2 TYR A 28 5.045 -6.417 -4.162 1.00 0.00 H new ATOM 0 HB3 TYR A 28 6.240 -6.114 -5.408 1.00 0.00 H new ATOM 0 HD1 TYR A 28 5.062 -6.598 -7.933 1.00 0.00 H new ATOM 0 HD2 TYR A 28 3.125 -5.110 -4.406 1.00 0.00 H new ATOM 0 HE1 TYR A 28 3.332 -5.526 -9.341 1.00 0.00 H new ATOM 0 HE2 TYR A 28 1.405 -4.027 -5.815 1.00 0.00 H new ATOM 0 HH TYR A 28 1.151 -4.604 -9.263 1.00 0.00 H new ATOM 446 N ARG A 29 7.002 -8.256 -3.684 1.00 0.00 N ATOM 447 CA ARG A 29 8.096 -8.886 -2.885 1.00 0.00 C ATOM 448 C ARG A 29 8.209 -8.261 -1.485 1.00 0.00 C ATOM 449 O ARG A 29 9.289 -8.110 -0.937 1.00 0.00 O ATOM 450 CB ARG A 29 9.421 -8.843 -3.660 1.00 0.00 C ATOM 451 CG ARG A 29 9.749 -10.244 -4.175 1.00 0.00 C ATOM 452 CD ARG A 29 11.180 -10.290 -4.717 1.00 0.00 C ATOM 453 NE ARG A 29 11.236 -9.671 -6.076 1.00 0.00 N ATOM 454 CZ ARG A 29 12.385 -9.508 -6.676 1.00 0.00 C ATOM 455 NH1 ARG A 29 12.866 -10.472 -7.418 1.00 0.00 N ATOM 456 NH2 ARG A 29 13.038 -8.384 -6.528 1.00 0.00 N ATOM 0 H ARG A 29 6.695 -7.354 -3.320 1.00 0.00 H new ATOM 0 HA ARG A 29 7.846 -9.935 -2.727 1.00 0.00 H new ATOM 0 HB2 ARG A 29 9.346 -8.145 -4.494 1.00 0.00 H new ATOM 0 HB3 ARG A 29 10.222 -8.483 -3.014 1.00 0.00 H new ATOM 0 HG2 ARG A 29 9.634 -10.971 -3.371 1.00 0.00 H new ATOM 0 HG3 ARG A 29 9.046 -10.524 -4.960 1.00 0.00 H new ATOM 0 HD2 ARG A 29 11.850 -9.760 -4.040 1.00 0.00 H new ATOM 0 HD3 ARG A 29 11.526 -11.323 -4.765 1.00 0.00 H new ATOM 0 HE ARG A 29 10.375 -9.375 -6.536 1.00 0.00 H new ATOM 0 HH11 ARG A 29 12.345 -11.342 -7.524 1.00 0.00 H new ATOM 0 HH12 ARG A 29 13.762 -10.353 -7.890 1.00 0.00 H new ATOM 0 HH21 ARG A 29 12.650 -7.641 -5.947 1.00 0.00 H new ATOM 0 HH22 ARG A 29 13.936 -8.251 -6.994 1.00 0.00 H new ATOM 470 N VAL A 30 7.084 -7.915 -0.911 1.00 0.00 N ATOM 471 CA VAL A 30 7.032 -7.309 0.453 1.00 0.00 C ATOM 472 C VAL A 30 5.959 -8.073 1.254 1.00 0.00 C ATOM 473 O VAL A 30 5.168 -7.500 1.975 1.00 0.00 O ATOM 474 CB VAL A 30 6.791 -5.784 0.361 1.00 0.00 C ATOM 475 CG1 VAL A 30 7.485 -5.145 -0.839 1.00 0.00 C ATOM 476 CG2 VAL A 30 5.323 -5.412 0.212 1.00 0.00 C ATOM 0 H VAL A 30 6.170 -8.032 -1.348 1.00 0.00 H new ATOM 0 HA VAL A 30 7.981 -7.407 0.980 1.00 0.00 H new ATOM 0 HB VAL A 30 7.196 -5.415 1.303 1.00 0.00 H new ATOM 0 HG11 VAL A 30 7.280 -4.075 -0.851 1.00 0.00 H new ATOM 0 HG12 VAL A 30 8.560 -5.307 -0.766 1.00 0.00 H new ATOM 0 HG13 VAL A 30 7.111 -5.596 -1.758 1.00 0.00 H new ATOM 0 HG21 VAL A 30 5.227 -4.328 0.153 1.00 0.00 H new ATOM 0 HG22 VAL A 30 4.924 -5.862 -0.697 1.00 0.00 H new ATOM 0 HG23 VAL A 30 4.765 -5.780 1.073 1.00 0.00 H new ATOM 486 N SER A 31 5.947 -9.382 1.105 1.00 0.00 N ATOM 487 CA SER A 31 4.997 -10.329 1.774 1.00 0.00 C ATOM 488 C SER A 31 4.569 -9.872 3.180 1.00 0.00 C ATOM 489 O SER A 31 3.392 -9.879 3.493 1.00 0.00 O ATOM 490 CB SER A 31 5.654 -11.715 1.791 1.00 0.00 C ATOM 491 OG SER A 31 4.721 -12.716 2.190 1.00 0.00 O ATOM 0 H SER A 31 6.612 -9.861 0.498 1.00 0.00 H new ATOM 0 HA SER A 31 4.067 -10.359 1.207 1.00 0.00 H new ATOM 0 HB2 SER A 31 6.043 -11.949 0.800 1.00 0.00 H new ATOM 0 HB3 SER A 31 6.503 -11.711 2.474 1.00 0.00 H new ATOM 0 HG SER A 31 4.850 -12.924 3.139 1.00 0.00 H new ATOM 497 N ASP A 32 5.516 -9.480 3.992 1.00 0.00 N ATOM 498 CA ASP A 32 5.237 -9.003 5.387 1.00 0.00 C ATOM 499 C ASP A 32 6.221 -7.924 5.858 1.00 0.00 C ATOM 500 O ASP A 32 5.813 -7.009 6.551 1.00 0.00 O ATOM 501 CB ASP A 32 5.236 -10.182 6.365 1.00 0.00 C ATOM 502 CG ASP A 32 3.812 -10.419 6.886 1.00 0.00 C ATOM 503 OD1 ASP A 32 3.400 -9.704 7.786 1.00 0.00 O ATOM 504 OD2 ASP A 32 3.151 -11.312 6.379 1.00 0.00 O ATOM 0 H ASP A 32 6.504 -9.469 3.740 1.00 0.00 H new ATOM 0 HA ASP A 32 4.249 -8.543 5.368 1.00 0.00 H new ATOM 0 HB2 ASP A 32 5.606 -11.079 5.869 1.00 0.00 H new ATOM 0 HB3 ASP A 32 5.909 -9.977 7.198 1.00 0.00 H new ATOM 509 N LYS A 33 7.478 -8.034 5.486 1.00 0.00 N ATOM 510 CA LYS A 33 8.567 -7.072 5.852 1.00 0.00 C ATOM 511 C LYS A 33 8.082 -5.621 5.735 1.00 0.00 C ATOM 512 O LYS A 33 8.084 -4.900 6.719 1.00 0.00 O ATOM 513 CB LYS A 33 9.749 -7.291 4.905 1.00 0.00 C ATOM 514 CG LYS A 33 10.418 -8.651 5.146 1.00 0.00 C ATOM 515 CD LYS A 33 10.060 -9.613 4.007 1.00 0.00 C ATOM 516 CE LYS A 33 11.307 -9.978 3.194 1.00 0.00 C ATOM 517 NZ LYS A 33 11.629 -11.426 3.372 1.00 0.00 N ATOM 0 H LYS A 33 7.809 -8.805 4.905 1.00 0.00 H new ATOM 0 HA LYS A 33 8.865 -7.249 6.886 1.00 0.00 H new ATOM 0 HB2 LYS A 33 9.405 -7.231 3.872 1.00 0.00 H new ATOM 0 HB3 LYS A 33 10.480 -6.495 5.044 1.00 0.00 H new ATOM 0 HG2 LYS A 33 11.500 -8.529 5.206 1.00 0.00 H new ATOM 0 HG3 LYS A 33 10.091 -9.064 6.100 1.00 0.00 H new ATOM 0 HD2 LYS A 33 9.609 -10.517 4.416 1.00 0.00 H new ATOM 0 HD3 LYS A 33 9.317 -9.153 3.356 1.00 0.00 H new ATOM 0 HE2 LYS A 33 11.139 -9.762 2.139 1.00 0.00 H new ATOM 0 HE3 LYS A 33 12.151 -9.367 3.514 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 12.476 -11.664 2.817 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 11.808 -11.621 4.378 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 10.828 -12.003 3.045 1.00 0.00 H new ATOM 531 N THR A 34 7.664 -5.204 4.558 1.00 0.00 N ATOM 532 CA THR A 34 7.164 -3.808 4.362 1.00 0.00 C ATOM 533 C THR A 34 5.696 -3.719 4.787 1.00 0.00 C ATOM 534 O THR A 34 5.250 -2.626 5.052 1.00 0.00 O ATOM 535 CB THR A 34 7.365 -3.317 2.917 1.00 0.00 C ATOM 536 OG1 THR A 34 8.188 -2.161 2.951 1.00 0.00 O ATOM 537 CG2 THR A 34 6.047 -2.969 2.206 1.00 0.00 C ATOM 0 H THR A 34 7.650 -5.782 3.718 1.00 0.00 H new ATOM 0 HA THR A 34 7.754 -3.144 4.994 1.00 0.00 H new ATOM 0 HB THR A 34 7.824 -4.129 2.354 1.00 0.00 H new ATOM 0 HG1 THR A 34 8.845 -2.205 2.225 1.00 0.00 H new ATOM 0 HG21 THR A 34 6.259 -2.630 1.192 1.00 0.00 H new ATOM 0 HG22 THR A 34 5.410 -3.853 2.167 1.00 0.00 H new ATOM 0 HG23 THR A 34 5.536 -2.177 2.754 1.00 0.00 H new ATOM 545 N VAL A 35 4.960 -4.809 4.855 1.00 0.00 N ATOM 546 CA VAL A 35 3.527 -4.752 5.269 1.00 0.00 C ATOM 547 C VAL A 35 3.508 -4.030 6.619 1.00 0.00 C ATOM 548 O VAL A 35 3.033 -2.921 6.688 1.00 0.00 O ATOM 549 CB VAL A 35 2.955 -6.176 5.342 1.00 0.00 C ATOM 550 CG1 VAL A 35 1.453 -6.163 5.607 1.00 0.00 C ATOM 551 CG2 VAL A 35 3.149 -6.856 3.994 1.00 0.00 C ATOM 0 H VAL A 35 5.302 -5.745 4.637 1.00 0.00 H new ATOM 0 HA VAL A 35 2.900 -4.214 4.558 1.00 0.00 H new ATOM 0 HB VAL A 35 3.471 -6.696 6.149 1.00 0.00 H new ATOM 0 HG11 VAL A 35 1.083 -7.187 5.652 1.00 0.00 H new ATOM 0 HG12 VAL A 35 1.255 -5.663 6.555 1.00 0.00 H new ATOM 0 HG13 VAL A 35 0.946 -5.629 4.803 1.00 0.00 H new ATOM 0 HG21 VAL A 35 2.746 -7.868 4.036 1.00 0.00 H new ATOM 0 HG22 VAL A 35 2.628 -6.289 3.222 1.00 0.00 H new ATOM 0 HG23 VAL A 35 4.212 -6.898 3.757 1.00 0.00 H new ATOM 561 N GLU A 36 4.025 -4.608 7.671 1.00 0.00 N ATOM 562 CA GLU A 36 4.021 -3.892 8.991 1.00 0.00 C ATOM 563 C GLU A 36 4.724 -2.518 8.893 1.00 0.00 C ATOM 564 O GLU A 36 4.256 -1.552 9.466 1.00 0.00 O ATOM 565 CB GLU A 36 4.658 -4.765 10.083 1.00 0.00 C ATOM 566 CG GLU A 36 6.087 -5.182 9.700 1.00 0.00 C ATOM 567 CD GLU A 36 6.615 -6.252 10.662 1.00 0.00 C ATOM 568 OE1 GLU A 36 6.362 -7.424 10.428 1.00 0.00 O ATOM 569 OE2 GLU A 36 7.270 -5.887 11.623 1.00 0.00 O ATOM 0 H GLU A 36 4.447 -5.536 7.679 1.00 0.00 H new ATOM 0 HA GLU A 36 2.983 -3.706 9.267 1.00 0.00 H new ATOM 0 HB2 GLU A 36 4.677 -4.217 11.025 1.00 0.00 H new ATOM 0 HB3 GLU A 36 4.048 -5.654 10.243 1.00 0.00 H new ATOM 0 HG2 GLU A 36 6.098 -5.566 8.680 1.00 0.00 H new ATOM 0 HG3 GLU A 36 6.743 -4.312 9.720 1.00 0.00 H new ATOM 576 N LYS A 37 5.827 -2.443 8.176 1.00 0.00 N ATOM 577 CA LYS A 37 6.627 -1.185 7.982 1.00 0.00 C ATOM 578 C LYS A 37 5.826 -0.055 7.308 1.00 0.00 C ATOM 579 O LYS A 37 5.662 1.026 7.848 1.00 0.00 O ATOM 580 CB LYS A 37 7.816 -1.532 7.071 1.00 0.00 C ATOM 581 CG LYS A 37 8.913 -0.470 7.168 1.00 0.00 C ATOM 582 CD LYS A 37 9.711 -0.428 5.861 1.00 0.00 C ATOM 583 CE LYS A 37 11.016 0.337 6.095 1.00 0.00 C ATOM 584 NZ LYS A 37 11.930 0.201 4.921 1.00 0.00 N ATOM 0 H LYS A 37 6.224 -3.249 7.693 1.00 0.00 H new ATOM 0 HA LYS A 37 6.931 -0.826 8.965 1.00 0.00 H new ATOM 0 HB2 LYS A 37 8.221 -2.504 7.351 1.00 0.00 H new ATOM 0 HB3 LYS A 37 7.475 -1.614 6.039 1.00 0.00 H new ATOM 0 HG2 LYS A 37 8.470 0.506 7.366 1.00 0.00 H new ATOM 0 HG3 LYS A 37 9.577 -0.695 8.003 1.00 0.00 H new ATOM 0 HD2 LYS A 37 9.925 -1.440 5.518 1.00 0.00 H new ATOM 0 HD3 LYS A 37 9.126 0.056 5.079 1.00 0.00 H new ATOM 0 HE2 LYS A 37 10.798 1.390 6.272 1.00 0.00 H new ATOM 0 HE3 LYS A 37 11.509 -0.041 6.991 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 12.915 0.320 5.232 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 11.812 -0.741 4.497 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 11.700 0.929 4.215 1.00 0.00 H new ATOM 598 N VAL A 38 5.358 -0.338 6.121 1.00 0.00 N ATOM 599 CA VAL A 38 4.571 0.597 5.268 1.00 0.00 C ATOM 600 C VAL A 38 3.092 0.635 5.658 1.00 0.00 C ATOM 601 O VAL A 38 2.518 1.710 5.622 1.00 0.00 O ATOM 602 CB VAL A 38 4.777 0.142 3.814 1.00 0.00 C ATOM 603 CG1 VAL A 38 3.944 0.941 2.817 1.00 0.00 C ATOM 604 CG2 VAL A 38 6.248 0.289 3.429 1.00 0.00 C ATOM 0 H VAL A 38 5.503 -1.247 5.682 1.00 0.00 H new ATOM 0 HA VAL A 38 4.918 1.621 5.403 1.00 0.00 H new ATOM 0 HB VAL A 38 4.456 -0.899 3.768 1.00 0.00 H new ATOM 0 HG11 VAL A 38 4.132 0.573 1.808 1.00 0.00 H new ATOM 0 HG12 VAL A 38 2.886 0.827 3.053 1.00 0.00 H new ATOM 0 HG13 VAL A 38 4.217 1.994 2.876 1.00 0.00 H new ATOM 0 HG21 VAL A 38 6.388 -0.035 2.398 1.00 0.00 H new ATOM 0 HG22 VAL A 38 6.547 1.333 3.525 1.00 0.00 H new ATOM 0 HG23 VAL A 38 6.860 -0.326 4.089 1.00 0.00 H new ATOM 614 N MET A 39 2.487 -0.482 6.015 1.00 0.00 N ATOM 615 CA MET A 39 1.037 -0.478 6.400 1.00 0.00 C ATOM 616 C MET A 39 0.867 0.342 7.676 1.00 0.00 C ATOM 617 O MET A 39 -0.097 1.074 7.785 1.00 0.00 O ATOM 618 CB MET A 39 0.459 -1.873 6.660 1.00 0.00 C ATOM 619 CG MET A 39 0.668 -2.840 5.487 1.00 0.00 C ATOM 620 SD MET A 39 -0.851 -3.002 4.516 1.00 0.00 S ATOM 621 CE MET A 39 -0.117 -3.910 3.134 1.00 0.00 C ATOM 0 H MET A 39 2.939 -1.396 6.055 1.00 0.00 H new ATOM 0 HA MET A 39 0.497 -0.053 5.554 1.00 0.00 H new ATOM 0 HB2 MET A 39 0.922 -2.291 7.554 1.00 0.00 H new ATOM 0 HB3 MET A 39 -0.608 -1.785 6.865 1.00 0.00 H new ATOM 0 HG2 MET A 39 1.476 -2.479 4.851 1.00 0.00 H new ATOM 0 HG3 MET A 39 0.971 -3.817 5.864 1.00 0.00 H new ATOM 0 HE1 MET A 39 -0.324 -3.384 2.202 1.00 0.00 H new ATOM 0 HE2 MET A 39 0.961 -3.982 3.278 1.00 0.00 H new ATOM 0 HE3 MET A 39 -0.545 -4.912 3.088 1.00 0.00 H new ATOM 631 N ALA A 40 1.793 0.219 8.605 1.00 0.00 N ATOM 632 CA ALA A 40 1.752 0.973 9.898 1.00 0.00 C ATOM 633 C ALA A 40 1.470 2.463 9.654 1.00 0.00 C ATOM 634 O ALA A 40 0.796 3.077 10.458 1.00 0.00 O ATOM 635 CB ALA A 40 3.094 0.846 10.626 1.00 0.00 C ATOM 0 H ALA A 40 2.602 -0.396 8.512 1.00 0.00 H new ATOM 0 HA ALA A 40 0.953 0.547 10.505 1.00 0.00 H new ATOM 0 HB1 ALA A 40 3.052 1.398 11.565 1.00 0.00 H new ATOM 0 HB2 ALA A 40 3.298 -0.205 10.832 1.00 0.00 H new ATOM 0 HB3 ALA A 40 3.888 1.254 10.000 1.00 0.00 H new ATOM 641 N VAL A 41 1.970 3.021 8.571 1.00 0.00 N ATOM 642 CA VAL A 41 1.765 4.457 8.221 1.00 0.00 C ATOM 643 C VAL A 41 0.459 4.577 7.417 1.00 0.00 C ATOM 644 O VAL A 41 -0.344 5.444 7.703 1.00 0.00 O ATOM 645 CB VAL A 41 3.036 4.932 7.478 1.00 0.00 C ATOM 646 CG1 VAL A 41 2.799 5.307 6.016 1.00 0.00 C ATOM 647 CG2 VAL A 41 3.667 6.117 8.213 1.00 0.00 C ATOM 0 H VAL A 41 2.535 2.511 7.892 1.00 0.00 H new ATOM 0 HA VAL A 41 1.641 5.107 9.087 1.00 0.00 H new ATOM 0 HB VAL A 41 3.713 4.078 7.474 1.00 0.00 H new ATOM 0 HG11 VAL A 41 3.738 5.629 5.566 1.00 0.00 H new ATOM 0 HG12 VAL A 41 2.416 4.441 5.476 1.00 0.00 H new ATOM 0 HG13 VAL A 41 2.073 6.119 5.962 1.00 0.00 H new ATOM 0 HG21 VAL A 41 4.561 6.442 7.680 1.00 0.00 H new ATOM 0 HG22 VAL A 41 2.953 6.939 8.258 1.00 0.00 H new ATOM 0 HG23 VAL A 41 3.938 5.815 9.225 1.00 0.00 H new ATOM 657 N VAL A 42 0.229 3.731 6.438 1.00 0.00 N ATOM 658 CA VAL A 42 -1.027 3.791 5.620 1.00 0.00 C ATOM 659 C VAL A 42 -2.258 3.680 6.533 1.00 0.00 C ATOM 660 O VAL A 42 -3.231 4.381 6.312 1.00 0.00 O ATOM 661 CB VAL A 42 -1.003 2.678 4.558 1.00 0.00 C ATOM 662 CG1 VAL A 42 -2.301 2.649 3.744 1.00 0.00 C ATOM 663 CG2 VAL A 42 0.167 2.917 3.600 1.00 0.00 C ATOM 0 H VAL A 42 0.872 2.987 6.167 1.00 0.00 H new ATOM 0 HA VAL A 42 -1.086 4.750 5.105 1.00 0.00 H new ATOM 0 HB VAL A 42 -0.894 1.725 5.075 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.248 1.851 3.004 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -3.145 2.471 4.411 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -2.434 3.605 3.238 1.00 0.00 H new ATOM 0 HG21 VAL A 42 0.187 2.130 2.846 1.00 0.00 H new ATOM 0 HG22 VAL A 42 0.046 3.884 3.112 1.00 0.00 H new ATOM 0 HG23 VAL A 42 1.103 2.908 4.159 1.00 0.00 H new ATOM 673 N ARG A 43 -2.216 2.826 7.531 1.00 0.00 N ATOM 674 CA ARG A 43 -3.357 2.653 8.466 1.00 0.00 C ATOM 675 C ARG A 43 -3.348 3.700 9.593 1.00 0.00 C ATOM 676 O ARG A 43 -4.390 3.971 10.160 1.00 0.00 O ATOM 677 CB ARG A 43 -3.364 1.221 9.010 1.00 0.00 C ATOM 678 CG ARG A 43 -2.133 0.932 9.879 1.00 0.00 C ATOM 679 CD ARG A 43 -2.519 0.899 11.359 1.00 0.00 C ATOM 680 NE ARG A 43 -1.299 1.082 12.199 1.00 0.00 N ATOM 681 CZ ARG A 43 -1.417 1.360 13.469 1.00 0.00 C ATOM 682 NH1 ARG A 43 -1.755 2.569 13.841 1.00 0.00 N ATOM 683 NH2 ARG A 43 -1.193 0.424 14.353 1.00 0.00 N ATOM 0 H ARG A 43 -1.413 2.230 7.734 1.00 0.00 H new ATOM 0 HA ARG A 43 -4.283 2.819 7.915 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -4.268 1.060 9.597 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -3.394 0.517 8.178 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -1.693 -0.022 9.590 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -1.375 1.697 9.712 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -3.242 1.686 11.574 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -2.999 -0.050 11.599 1.00 0.00 H new ATOM 0 HE ARG A 43 -0.373 0.990 11.781 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -1.925 3.290 13.139 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -1.848 2.790 14.832 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -0.929 -0.513 14.048 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -1.282 0.630 15.348 1.00 0.00 H new ATOM 697 N GLU A 44 -2.213 4.285 9.906 1.00 0.00 N ATOM 698 CA GLU A 44 -2.121 5.325 10.979 1.00 0.00 C ATOM 699 C GLU A 44 -2.816 6.573 10.423 1.00 0.00 C ATOM 700 O GLU A 44 -3.619 7.198 11.091 1.00 0.00 O ATOM 701 CB GLU A 44 -0.640 5.555 11.347 1.00 0.00 C ATOM 702 CG GLU A 44 -0.247 7.033 11.523 1.00 0.00 C ATOM 703 CD GLU A 44 -0.699 7.607 12.877 1.00 0.00 C ATOM 704 OE1 GLU A 44 -0.173 7.184 13.895 1.00 0.00 O ATOM 705 OE2 GLU A 44 -1.564 8.469 12.876 1.00 0.00 O ATOM 0 H GLU A 44 -1.325 4.078 9.449 1.00 0.00 H new ATOM 0 HA GLU A 44 -2.611 5.029 11.906 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -0.422 5.022 12.272 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -0.014 5.116 10.571 1.00 0.00 H new ATOM 0 HG2 GLU A 44 0.835 7.131 11.434 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -0.688 7.621 10.718 1.00 0.00 H new ATOM 712 N HIS A 45 -2.497 6.905 9.197 1.00 0.00 N ATOM 713 CA HIS A 45 -3.079 8.080 8.495 1.00 0.00 C ATOM 714 C HIS A 45 -4.423 7.706 7.845 1.00 0.00 C ATOM 715 O HIS A 45 -5.215 8.583 7.555 1.00 0.00 O ATOM 716 CB HIS A 45 -2.034 8.504 7.465 1.00 0.00 C ATOM 717 CG HIS A 45 -0.745 8.823 8.183 1.00 0.00 C ATOM 718 ND1 HIS A 45 -0.592 9.910 9.030 1.00 0.00 N ATOM 719 CD2 HIS A 45 0.464 8.176 8.196 1.00 0.00 C ATOM 720 CE1 HIS A 45 0.665 9.876 9.508 1.00 0.00 C ATOM 721 NE2 HIS A 45 1.355 8.840 9.032 1.00 0.00 N ATOM 0 H HIS A 45 -1.826 6.382 8.634 1.00 0.00 H new ATOM 0 HA HIS A 45 -3.299 8.903 9.175 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -1.874 7.707 6.739 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -2.383 9.375 6.910 1.00 0.00 H new ATOM 0 HD1 HIS A 45 -1.303 10.608 9.250 1.00 0.00 H new ATOM 0 HD2 HIS A 45 0.691 7.280 7.638 1.00 0.00 H new ATOM 0 HE1 HIS A 45 1.068 10.603 10.197 1.00 0.00 H new ATOM 729 N ASN A 46 -4.669 6.428 7.626 1.00 0.00 N ATOM 730 CA ASN A 46 -5.929 5.896 7.005 1.00 0.00 C ATOM 731 C ASN A 46 -6.018 6.288 5.524 1.00 0.00 C ATOM 732 O ASN A 46 -7.071 6.606 4.987 1.00 0.00 O ATOM 733 CB ASN A 46 -7.135 6.415 7.785 1.00 0.00 C ATOM 734 CG ASN A 46 -8.380 5.567 7.495 1.00 0.00 C ATOM 735 OD1 ASN A 46 -8.363 4.362 7.660 1.00 0.00 O ATOM 736 ND2 ASN A 46 -9.474 6.137 7.066 1.00 0.00 N ATOM 0 H ASN A 46 -4.004 5.694 7.869 1.00 0.00 H new ATOM 0 HA ASN A 46 -5.919 4.807 7.052 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -6.918 6.396 8.853 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -7.327 7.454 7.517 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -10.301 5.572 6.873 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -9.501 7.147 6.924 1.00 0.00 H new ATOM 743 N TYR A 47 -4.885 6.256 4.876 1.00 0.00 N ATOM 744 CA TYR A 47 -4.777 6.604 3.428 1.00 0.00 C ATOM 745 C TYR A 47 -5.292 5.457 2.546 1.00 0.00 C ATOM 746 O TYR A 47 -4.985 4.298 2.767 1.00 0.00 O ATOM 747 CB TYR A 47 -3.318 6.923 3.087 1.00 0.00 C ATOM 748 CG TYR A 47 -3.199 7.365 1.647 1.00 0.00 C ATOM 749 CD1 TYR A 47 -3.980 8.423 1.169 1.00 0.00 C ATOM 750 CD2 TYR A 47 -2.307 6.711 0.791 1.00 0.00 C ATOM 751 CE1 TYR A 47 -3.869 8.827 -0.166 1.00 0.00 C ATOM 752 CE2 TYR A 47 -2.194 7.114 -0.544 1.00 0.00 C ATOM 753 CZ TYR A 47 -2.975 8.171 -1.023 1.00 0.00 C ATOM 754 OH TYR A 47 -2.862 8.568 -2.340 1.00 0.00 O ATOM 0 H TYR A 47 -3.998 5.994 5.306 1.00 0.00 H new ATOM 0 HA TYR A 47 -5.395 7.480 3.232 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -2.947 7.707 3.747 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -2.697 6.043 3.257 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -4.668 8.928 1.830 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -1.705 5.894 1.161 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -4.472 9.643 -0.536 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -1.504 6.609 -1.204 1.00 0.00 H new ATOM 0 HH TYR A 47 -2.197 8.009 -2.794 1.00 0.00 H new