USER MOD reduce.3.24.130724 H: found=0, std=0, add=304, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 257 hydrogens (48 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 4 DPN H2 : A 4 DPN N : A 3 SER C :(H bumps) USER MOD NoAdj-H: A 4 DPN H : A 4 DPN N : A 3 SER C :(H bumps) USER MOD NoAdj-H: A 6 2ML H : A 6 2ML N : A 5 HIS C :(H bumps) USER MOD NoAdj-H: A 10 NLE HN2 : A 10 NLE N : A 9 LYS C :(H bumps) USER MOD NoAdj-H: A 10 NLE H : A 10 NLE N : A 9 LYS C :(H bumps) USER MOD NoAdj-H: A 32 2ML H : A 32 2ML N : A 31 ASP C :(H bumps) USER MOD Single : A 1 ASP N :NH3+ -175:sc= 0 (180deg=-0.0313) USER MOD Single : A 3 SER OG : rot 180:sc= -0.974 USER MOD Single : A 5 HIS : no HD1:sc= -0.0416 X(o=-0.042,f=-0.21) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00117) USER MOD Single : A 21 GLN : amide:sc= -0.0151 X(o=-0.015,f=-0.052) USER MOD Single : A 22 GLN : amide:sc= -5.51! C(o=-5.5!,f=-8.2!) USER MOD Single : A 25 ASN : amide:sc= 1.15 K(o=1.1,f=-0.063) USER MOD Single : A 26 ASN :FLIP amide:sc= -0.0268 F(o=-0.78,f=-0.027) USER MOD Single : A 27 LYS NZ :NH3+ -121:sc= -20.5! (180deg=-26.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -11.537 14.587 -6.786 1.00 0.00 N ATOM 2 CA ASP A 1 -12.129 14.049 -7.998 1.00 0.00 C ATOM 3 C ASP A 1 -13.442 13.345 -7.651 1.00 0.00 C ATOM 4 O ASP A 1 -14.477 13.620 -8.257 1.00 0.00 O ATOM 5 CB ASP A 1 -11.202 13.023 -8.655 1.00 0.00 C ATOM 6 CG ASP A 1 -10.930 13.257 -10.143 1.00 0.00 C ATOM 7 OD1 ASP A 1 -10.660 14.426 -10.493 1.00 0.00 O ATOM 8 OD2 ASP A 1 -10.997 12.261 -10.895 1.00 0.00 O ATOM 0 H1 ASP A 1 -10.689 15.138 -7.029 1.00 0.00 H new ATOM 0 H2 ASP A 1 -12.225 15.203 -6.307 1.00 0.00 H new ATOM 0 H3 ASP A 1 -11.272 13.806 -6.153 1.00 0.00 H new ATOM 0 HA ASP A 1 -12.298 14.877 -8.687 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -10.251 13.022 -8.123 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -11.637 12.031 -8.532 1.00 0.00 H new ATOM 12 N LEU A 2 -13.357 12.451 -6.677 1.00 0.00 N ATOM 13 CA LEU A 2 -14.527 11.706 -6.241 1.00 0.00 C ATOM 14 C LEU A 2 -14.141 10.798 -5.072 1.00 0.00 C ATOM 15 O LEU A 2 -13.926 9.601 -5.255 1.00 0.00 O ATOM 16 CB LEU A 2 -15.155 10.958 -7.419 1.00 0.00 C ATOM 17 CG LEU A 2 -14.235 9.988 -8.165 1.00 0.00 C ATOM 18 CD1 LEU A 2 -14.949 8.666 -8.451 1.00 0.00 C ATOM 19 CD2 LEU A 2 -13.682 10.628 -9.439 1.00 0.00 C ATOM 0 H LEU A 2 -12.497 12.225 -6.177 1.00 0.00 H new ATOM 0 HA LEU A 2 -15.298 12.385 -5.877 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -16.017 10.401 -7.052 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -15.530 11.692 -8.132 1.00 0.00 H new ATOM 0 HG LEU A 2 -13.384 9.762 -7.523 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -14.273 7.995 -8.982 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -15.253 8.206 -7.511 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -15.830 8.854 -9.065 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -13.032 9.918 -9.950 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -14.507 10.902 -10.096 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -13.112 11.521 -9.180 1.00 0.00 H new ATOM 30 N SER A 3 -14.065 11.403 -3.895 1.00 0.00 N ATOM 31 CA SER A 3 -13.709 10.664 -2.696 1.00 0.00 C ATOM 32 C SER A 3 -12.187 10.572 -2.570 1.00 0.00 C ATOM 33 O SER A 3 -11.671 10.121 -1.549 1.00 0.00 O ATOM 34 CB SER A 3 -14.326 9.265 -2.707 1.00 0.00 C ATOM 35 OG SER A 3 -14.460 8.729 -1.393 1.00 0.00 O ATOM 0 H SER A 3 -14.244 12.396 -3.747 1.00 0.00 H new ATOM 0 HA SER A 3 -14.107 11.200 -1.834 1.00 0.00 H new ATOM 0 HB2 SER A 3 -15.305 9.305 -3.184 1.00 0.00 H new ATOM 0 HB3 SER A 3 -13.706 8.600 -3.308 1.00 0.00 H new ATOM 0 HG SER A 3 -14.859 7.835 -1.443 1.00 0.00 H new HETATM 40 N DPN A 4 -11.511 11.008 -3.624 1.00 0.00 N HETATM 41 CA DPN A 4 -10.059 10.979 -3.644 1.00 0.00 C HETATM 42 C DPN A 4 -9.478 11.767 -2.467 1.00 0.00 C HETATM 43 O DPN A 4 -8.492 11.350 -1.863 1.00 0.00 O HETATM 44 CB DPN A 4 -9.638 9.514 -3.518 1.00 0.00 C HETATM 45 CG DPN A 4 -9.486 8.793 -4.859 1.00 0.00 C HETATM 46 CD1 DPN A 4 -10.572 8.236 -5.459 1.00 0.00 C HETATM 47 CD2 DPN A 4 -8.264 8.709 -5.452 1.00 0.00 C HETATM 48 CE1 DPN A 4 -10.432 7.567 -6.703 1.00 0.00 C HETATM 49 CE2 DPN A 4 -8.124 8.041 -6.697 1.00 0.00 C HETATM 50 CZ DPN A 4 -9.211 7.483 -7.296 1.00 0.00 C HETATM 0 HZ DPN A 4 -9.103 6.969 -8.251 1.00 0.00 H new HETATM 0 HE2 DPN A 4 -7.146 7.975 -7.173 1.00 0.00 H new HETATM 0 HE1 DPN A 4 -11.303 7.121 -7.183 1.00 0.00 H new HETATM 0 HD2 DPN A 4 -7.393 9.154 -4.971 1.00 0.00 H new HETATM 0 HD1 DPN A 4 -11.551 8.303 -4.984 1.00 0.00 H new HETATM 0 HB3 DPN A 4 -8.691 9.464 -2.981 1.00 0.00 H new HETATM 0 HB2 DPN A 4 -10.376 8.985 -2.914 1.00 0.00 H new HETATM 0 HA DPN A 4 -9.691 11.430 -4.566 1.00 0.00 H new ATOM 60 N HIS A 5 -10.116 12.892 -2.178 1.00 0.00 N ATOM 61 CA HIS A 5 -9.675 13.741 -1.084 1.00 0.00 C ATOM 62 C HIS A 5 -9.705 12.950 0.225 1.00 0.00 C ATOM 63 O HIS A 5 -8.870 13.163 1.101 1.00 0.00 O ATOM 64 CB HIS A 5 -10.509 15.023 -1.023 1.00 0.00 C ATOM 65 CG HIS A 5 -9.825 16.231 -1.617 1.00 0.00 C ATOM 66 ND1 HIS A 5 -8.594 16.685 -1.178 1.00 0.00 N ATOM 67 CD2 HIS A 5 -10.211 17.071 -2.619 1.00 0.00 C ATOM 68 CE1 HIS A 5 -8.264 17.753 -1.891 1.00 0.00 C ATOM 69 NE2 HIS A 5 -9.268 17.990 -2.782 1.00 0.00 N ATOM 0 H HIS A 5 -10.934 13.235 -2.682 1.00 0.00 H new ATOM 0 HA HIS A 5 -8.645 14.054 -1.254 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -11.450 14.857 -1.547 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -10.757 15.234 0.017 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -11.129 17.000 -3.184 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -7.359 18.333 -1.785 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -9.291 18.749 -3.463 1.00 0.00 H new HETATM 77 N 2ML A 6 -10.677 12.054 0.314 1.00 0.00 N HETATM 78 CA 2ML A 6 -10.828 11.230 1.502 1.00 0.00 C HETATM 79 CB1 2ML A 6 -12.236 10.636 1.567 1.00 0.00 C HETATM 80 CB2 2ML A 6 -10.665 12.149 2.725 1.00 0.00 C HETATM 81 CG 2ML A 6 -13.391 11.631 1.450 1.00 0.00 C HETATM 82 CD1 2ML A 6 -14.647 10.952 0.904 1.00 0.00 C HETATM 83 CD2 2ML A 6 -13.652 12.328 2.787 1.00 0.00 C HETATM 84 C 2ML A 6 -9.715 10.181 1.534 1.00 0.00 C HETATM 85 O 2ML A 6 -9.587 9.435 2.504 1.00 0.00 O HETATM 0 HD23 2ML A 6 -13.907 11.584 3.542 1.00 0.00 H new HETATM 0 HD22 2ML A 6 -12.757 12.867 3.097 1.00 0.00 H new HETATM 0 HD21 2ML A 6 -14.478 13.030 2.676 1.00 0.00 H new HETATM 0 HD13 2ML A 6 -14.438 10.542 -0.084 1.00 0.00 H new HETATM 0 HD12 2ML A 6 -14.947 10.147 1.575 1.00 0.00 H new HETATM 0 HD11 2ML A 6 -15.453 11.682 0.831 1.00 0.00 H new HETATM 0 HB23 2ML A 6 -9.678 12.610 2.704 1.00 0.00 H new HETATM 0 HB22 2ML A 6 -11.429 12.926 2.701 1.00 0.00 H new HETATM 0 HB21 2ML A 6 -10.773 11.563 3.638 1.00 0.00 H new HETATM 0 HB12 2ML A 6 -12.335 9.900 0.769 1.00 0.00 H new HETATM 0 HB11 2ML A 6 -12.339 10.100 2.510 1.00 0.00 H new HETATM 0 HG 2ML A 6 -13.105 12.402 0.735 1.00 0.00 H new HETATM 0 H2 2ML A 6 -11.458 12.164 -0.333 1.00 0.00 H new ATOM 99 N LEU A 7 -8.938 10.155 0.461 1.00 0.00 N ATOM 100 CA LEU A 7 -7.841 9.209 0.354 1.00 0.00 C ATOM 101 C LEU A 7 -6.651 9.889 -0.327 1.00 0.00 C ATOM 102 O LEU A 7 -5.895 9.245 -1.053 1.00 0.00 O ATOM 103 CB LEU A 7 -8.302 7.930 -0.349 1.00 0.00 C ATOM 104 CG LEU A 7 -9.549 7.260 0.231 1.00 0.00 C ATOM 105 CD1 LEU A 7 -10.085 6.187 -0.719 1.00 0.00 C ATOM 106 CD2 LEU A 7 -9.274 6.703 1.629 1.00 0.00 C ATOM 0 H LEU A 7 -9.047 10.774 -0.342 1.00 0.00 H new ATOM 0 HA LEU A 7 -7.508 8.899 1.345 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -8.493 8.163 -1.397 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -7.483 7.211 -0.326 1.00 0.00 H new ATOM 0 HG LEU A 7 -10.327 8.017 0.335 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -10.971 5.726 -0.284 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -10.345 6.644 -1.674 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -9.321 5.426 -0.877 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -10.177 6.232 2.017 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -8.474 5.964 1.576 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -8.974 7.515 2.292 1.00 0.00 H new ATOM 117 N ARG A 8 -6.522 11.181 -0.067 1.00 0.00 N ATOM 118 CA ARG A 8 -5.436 11.956 -0.646 1.00 0.00 C ATOM 119 C ARG A 8 -4.445 12.375 0.441 1.00 0.00 C ATOM 120 O ARG A 8 -3.250 12.503 0.181 1.00 0.00 O ATOM 121 CB ARG A 8 -5.967 13.205 -1.353 1.00 0.00 C ATOM 122 CG ARG A 8 -6.501 12.863 -2.744 1.00 0.00 C ATOM 123 CD ARG A 8 -5.694 13.574 -3.832 1.00 0.00 C ATOM 124 NE ARG A 8 -5.905 15.037 -3.744 1.00 0.00 N ATOM 125 CZ ARG A 8 -5.111 15.947 -4.324 1.00 0.00 C ATOM 126 NH1 ARG A 8 -4.048 15.551 -5.037 1.00 0.00 N ATOM 127 NH2 ARG A 8 -5.379 17.252 -4.190 1.00 0.00 N ATOM 0 H ARG A 8 -7.150 11.711 0.536 1.00 0.00 H new ATOM 0 HA ARG A 8 -4.932 11.325 -1.378 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.760 13.656 -0.756 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -5.171 13.945 -1.437 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -6.457 11.785 -2.899 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -7.549 13.153 -2.816 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -4.635 13.344 -3.720 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -5.996 13.213 -4.815 1.00 0.00 H new ATOM 0 HE ARG A 8 -6.705 15.373 -3.208 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -3.843 14.557 -5.138 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -3.443 16.244 -5.479 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -6.188 17.553 -3.646 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -4.774 17.945 -4.632 1.00 0.00 H new ATOM 138 N LYS A 9 -4.979 12.580 1.636 1.00 0.00 N ATOM 139 CA LYS A 9 -4.156 12.983 2.765 1.00 0.00 C ATOM 140 C LYS A 9 -3.384 11.770 3.286 1.00 0.00 C ATOM 141 O LYS A 9 -2.241 11.897 3.721 1.00 0.00 O ATOM 142 CB LYS A 9 -5.009 13.674 3.830 1.00 0.00 C ATOM 143 CG LYS A 9 -4.492 13.360 5.235 1.00 0.00 C ATOM 144 CD LYS A 9 -5.173 12.115 5.807 1.00 0.00 C ATOM 145 CE LYS A 9 -4.406 11.575 7.015 1.00 0.00 C ATOM 146 NZ LYS A 9 -4.965 12.122 8.271 1.00 0.00 N ATOM 0 H LYS A 9 -5.971 12.475 1.848 1.00 0.00 H new ATOM 0 HA LYS A 9 -3.417 13.721 2.454 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -4.998 14.752 3.667 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.045 13.348 3.739 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -3.413 13.206 5.203 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.673 14.211 5.891 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -6.195 12.357 6.099 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -5.236 11.345 5.038 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -4.459 10.486 7.030 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -3.352 11.841 6.933 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -4.433 11.745 9.081 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -4.892 13.159 8.261 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -5.964 11.847 8.355 1.00 0.00 H new HETATM 156 N NLE A 10 -4.041 10.620 3.226 1.00 0.00 N HETATM 157 CA NLE A 10 -3.429 9.385 3.687 1.00 0.00 C HETATM 158 C NLE A 10 -2.103 9.129 2.969 1.00 0.00 C HETATM 159 O NLE A 10 -1.079 8.908 3.613 1.00 0.00 O HETATM 160 CB NLE A 10 -4.390 8.208 3.440 1.00 0.00 C HETATM 161 CG NLE A 10 -4.219 7.165 4.558 1.00 0.00 C HETATM 162 CD NLE A 10 -4.622 7.789 5.905 1.00 0.00 C HETATM 163 CE NLE A 10 -5.080 6.678 6.867 1.00 0.00 C HETATM 0 HG3 NLE A 10 -4.835 6.290 4.351 1.00 0.00 H new HETATM 0 HG2 NLE A 10 -3.184 6.824 4.598 1.00 0.00 H new HETATM 0 HE3 NLE A 10 -5.935 6.155 6.438 1.00 0.00 H new HETATM 0 HE2 NLE A 10 -4.264 5.972 7.023 1.00 0.00 H new HETATM 0 HE1 NLE A 10 -5.366 7.119 7.822 1.00 0.00 H new HETATM 0 HD3 NLE A 10 -3.779 8.332 6.333 1.00 0.00 H new HETATM 0 HD2 NLE A 10 -5.425 8.512 5.758 1.00 0.00 H new HETATM 0 HB3 NLE A 10 -5.420 8.564 3.414 1.00 0.00 H new HETATM 0 HB2 NLE A 10 -4.185 7.755 2.470 1.00 0.00 H new HETATM 0 HA NLE A 10 -3.228 9.478 4.754 1.00 0.00 H new ATOM 175 N ILE A 11 -2.166 9.166 1.646 1.00 0.00 N ATOM 176 CA ILE A 11 -0.982 8.940 0.836 1.00 0.00 C ATOM 177 C ILE A 11 0.022 10.068 1.080 1.00 0.00 C ATOM 178 O ILE A 11 0.544 10.210 2.185 1.00 0.00 O ATOM 179 CB ILE A 11 -1.366 8.767 -0.636 1.00 0.00 C ATOM 180 CG1 ILE A 11 -2.431 7.681 -0.801 1.00 0.00 C ATOM 181 CG2 ILE A 11 -0.131 8.494 -1.496 1.00 0.00 C ATOM 182 CD1 ILE A 11 -3.364 8.001 -1.970 1.00 0.00 C ATOM 0 H ILE A 11 -3.018 9.349 1.116 1.00 0.00 H new ATOM 0 HA ILE A 11 -0.494 8.010 1.127 1.00 0.00 H new ATOM 0 HB ILE A 11 -1.803 9.702 -0.987 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.950 6.717 -0.968 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -3.011 7.593 0.118 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -0.432 8.375 -2.537 1.00 0.00 H new ATOM 0 HG22 ILE A 11 0.563 9.330 -1.412 1.00 0.00 H new ATOM 0 HG23 ILE A 11 0.357 7.582 -1.153 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.111 7.213 -2.065 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -3.862 8.953 -1.788 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -2.785 8.065 -2.891 1.00 0.00 H new ATOM 193 N GLU A 12 0.262 10.841 0.032 1.00 0.00 N ATOM 194 CA GLU A 12 1.194 11.953 0.118 1.00 0.00 C ATOM 195 C GLU A 12 2.278 11.657 1.157 1.00 0.00 C ATOM 196 O GLU A 12 3.279 11.013 0.848 1.00 0.00 O ATOM 197 CB GLU A 12 0.463 13.257 0.447 1.00 0.00 C ATOM 198 CG GLU A 12 -0.303 13.777 -0.771 1.00 0.00 C ATOM 199 CD GLU A 12 -0.279 15.306 -0.822 1.00 0.00 C ATOM 200 OE1 GLU A 12 0.832 15.861 -0.683 1.00 0.00 O ATOM 201 OE2 GLU A 12 -1.373 15.885 -0.999 1.00 0.00 O ATOM 0 H GLU A 12 -0.173 10.720 -0.883 1.00 0.00 H new ATOM 0 HA GLU A 12 1.672 12.077 -0.854 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -0.229 13.092 1.273 1.00 0.00 H new ATOM 0 HB3 GLU A 12 1.181 14.008 0.777 1.00 0.00 H new ATOM 0 HG2 GLU A 12 0.138 13.372 -1.682 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -1.335 13.427 -0.733 1.00 0.00 H new ATOM 206 N ILE A 13 2.040 12.139 2.368 1.00 0.00 N ATOM 207 CA ILE A 13 2.984 11.934 3.454 1.00 0.00 C ATOM 208 C ILE A 13 3.577 10.527 3.349 1.00 0.00 C ATOM 209 O ILE A 13 4.783 10.369 3.167 1.00 0.00 O ATOM 210 CB ILE A 13 2.321 12.223 4.802 1.00 0.00 C ATOM 211 CG1 ILE A 13 2.093 13.723 4.989 1.00 0.00 C ATOM 212 CG2 ILE A 13 3.130 11.618 5.951 1.00 0.00 C ATOM 213 CD1 ILE A 13 3.421 14.463 5.167 1.00 0.00 C ATOM 0 H ILE A 13 1.207 12.671 2.621 1.00 0.00 H new ATOM 0 HA ILE A 13 3.813 12.637 3.376 1.00 0.00 H new ATOM 0 HB ILE A 13 1.342 11.745 4.811 1.00 0.00 H new ATOM 0 HG12 ILE A 13 1.562 14.124 4.125 1.00 0.00 H new ATOM 0 HG13 ILE A 13 1.459 13.892 5.859 1.00 0.00 H new ATOM 0 HG21 ILE A 13 2.637 11.838 6.898 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.198 10.538 5.819 1.00 0.00 H new ATOM 0 HG23 ILE A 13 4.132 12.047 5.955 1.00 0.00 H new ATOM 0 HD11 ILE A 13 3.229 15.528 5.298 1.00 0.00 H new ATOM 0 HD12 ILE A 13 3.938 14.077 6.045 1.00 0.00 H new ATOM 0 HD13 ILE A 13 4.043 14.312 4.285 1.00 0.00 H new ATOM 224 N GLU A 14 2.701 9.540 3.469 1.00 0.00 N ATOM 225 CA GLU A 14 3.122 8.152 3.390 1.00 0.00 C ATOM 226 C GLU A 14 4.124 7.965 2.249 1.00 0.00 C ATOM 227 O GLU A 14 5.197 7.397 2.446 1.00 0.00 O ATOM 228 CB GLU A 14 1.918 7.222 3.221 1.00 0.00 C ATOM 229 CG GLU A 14 1.286 6.893 4.575 1.00 0.00 C ATOM 230 CD GLU A 14 0.877 5.421 4.645 1.00 0.00 C ATOM 231 OE1 GLU A 14 -0.034 5.047 3.874 1.00 0.00 O ATOM 232 OE2 GLU A 14 1.482 4.702 5.469 1.00 0.00 O ATOM 0 H GLU A 14 1.701 9.674 3.620 1.00 0.00 H new ATOM 0 HA GLU A 14 3.614 7.888 4.326 1.00 0.00 H new ATOM 0 HB2 GLU A 14 1.178 7.693 2.575 1.00 0.00 H new ATOM 0 HB3 GLU A 14 2.231 6.301 2.728 1.00 0.00 H new ATOM 0 HG2 GLU A 14 1.993 7.116 5.374 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.413 7.525 4.736 1.00 0.00 H new ATOM 237 N LYS A 15 3.737 8.453 1.079 1.00 0.00 N ATOM 238 CA LYS A 15 4.588 8.347 -0.095 1.00 0.00 C ATOM 239 C LYS A 15 5.902 9.085 0.166 1.00 0.00 C ATOM 240 O LYS A 15 6.976 8.487 0.110 1.00 0.00 O ATOM 241 CB LYS A 15 3.844 8.833 -1.341 1.00 0.00 C ATOM 242 CG LYS A 15 3.706 7.710 -2.370 1.00 0.00 C ATOM 243 CD LYS A 15 2.916 6.533 -1.793 1.00 0.00 C ATOM 244 CE LYS A 15 2.463 5.582 -2.902 1.00 0.00 C ATOM 245 NZ LYS A 15 1.046 5.830 -3.249 1.00 0.00 N ATOM 0 H LYS A 15 2.846 8.923 0.919 1.00 0.00 H new ATOM 0 HA LYS A 15 4.841 7.305 -0.291 1.00 0.00 H new ATOM 0 HB2 LYS A 15 2.856 9.197 -1.060 1.00 0.00 H new ATOM 0 HB3 LYS A 15 4.379 9.673 -1.784 1.00 0.00 H new ATOM 0 HG2 LYS A 15 3.204 8.088 -3.261 1.00 0.00 H new ATOM 0 HG3 LYS A 15 4.695 7.372 -2.680 1.00 0.00 H new ATOM 0 HD2 LYS A 15 3.533 5.993 -1.075 1.00 0.00 H new ATOM 0 HD3 LYS A 15 2.047 6.905 -1.250 1.00 0.00 H new ATOM 0 HE2 LYS A 15 3.089 5.718 -3.784 1.00 0.00 H new ATOM 0 HE3 LYS A 15 2.589 4.549 -2.578 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 0.754 5.176 -4.003 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 0.451 5.678 -2.409 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 0.936 6.810 -3.578 1.00 0.00 H new ATOM 255 N GLN A 16 5.775 10.374 0.443 1.00 0.00 N ATOM 256 CA GLN A 16 6.940 11.201 0.713 1.00 0.00 C ATOM 257 C GLN A 16 7.926 10.451 1.610 1.00 0.00 C ATOM 258 O GLN A 16 9.081 10.250 1.237 1.00 0.00 O ATOM 259 CB GLN A 16 6.532 12.535 1.340 1.00 0.00 C ATOM 260 CG GLN A 16 7.144 13.710 0.575 1.00 0.00 C ATOM 261 CD GLN A 16 6.258 14.953 0.680 1.00 0.00 C ATOM 262 OE1 GLN A 16 6.387 15.765 1.581 1.00 0.00 O ATOM 263 NE2 GLN A 16 5.354 15.057 -0.290 1.00 0.00 N ATOM 0 H GLN A 16 4.883 10.867 0.486 1.00 0.00 H new ATOM 0 HA GLN A 16 7.434 11.419 -0.234 1.00 0.00 H new ATOM 0 HB2 GLN A 16 5.446 12.623 1.341 1.00 0.00 H new ATOM 0 HB3 GLN A 16 6.855 12.566 2.381 1.00 0.00 H new ATOM 0 HG2 GLN A 16 8.135 13.931 0.972 1.00 0.00 H new ATOM 0 HG3 GLN A 16 7.274 13.439 -0.473 1.00 0.00 H new ATOM 0 HE21 GLN A 16 5.299 14.341 -1.015 1.00 0.00 H new ATOM 0 HE22 GLN A 16 4.716 15.852 -0.309 1.00 0.00 H new ATOM 270 N GLU A 17 7.435 10.058 2.776 1.00 0.00 N ATOM 271 CA GLU A 17 8.259 9.335 3.730 1.00 0.00 C ATOM 272 C GLU A 17 8.699 7.993 3.141 1.00 0.00 C ATOM 273 O GLU A 17 9.891 7.692 3.096 1.00 0.00 O ATOM 274 CB GLU A 17 7.518 9.136 5.054 1.00 0.00 C ATOM 275 CG GLU A 17 8.315 9.724 6.221 1.00 0.00 C ATOM 276 CD GLU A 17 7.411 9.973 7.430 1.00 0.00 C ATOM 277 OE1 GLU A 17 7.196 9.002 8.188 1.00 0.00 O ATOM 278 OE2 GLU A 17 6.959 11.129 7.571 1.00 0.00 O ATOM 0 H GLU A 17 6.477 10.227 3.082 1.00 0.00 H new ATOM 0 HA GLU A 17 9.149 9.929 3.935 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.538 9.611 5.002 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.348 8.073 5.224 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.119 9.042 6.498 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.782 10.659 5.913 1.00 0.00 H new ATOM 283 N LYS A 18 7.714 7.223 2.703 1.00 0.00 N ATOM 284 CA LYS A 18 7.986 5.920 2.119 1.00 0.00 C ATOM 285 C LYS A 18 8.622 6.107 0.741 1.00 0.00 C ATOM 286 O LYS A 18 9.326 7.088 0.506 1.00 0.00 O ATOM 287 CB LYS A 18 6.715 5.068 2.099 1.00 0.00 C ATOM 288 CG LYS A 18 7.044 3.590 2.322 1.00 0.00 C ATOM 289 CD LYS A 18 6.067 2.690 1.561 1.00 0.00 C ATOM 290 CE LYS A 18 5.596 1.527 2.437 1.00 0.00 C ATOM 291 NZ LYS A 18 4.342 0.952 1.904 1.00 0.00 N ATOM 0 H LYS A 18 6.727 7.476 2.741 1.00 0.00 H new ATOM 0 HA LYS A 18 8.702 5.370 2.729 1.00 0.00 H new ATOM 0 HB2 LYS A 18 6.029 5.413 2.873 1.00 0.00 H new ATOM 0 HB3 LYS A 18 6.205 5.191 1.144 1.00 0.00 H new ATOM 0 HG2 LYS A 18 8.063 3.387 1.993 1.00 0.00 H new ATOM 0 HG3 LYS A 18 7.001 3.361 3.387 1.00 0.00 H new ATOM 0 HD2 LYS A 18 5.207 3.275 1.234 1.00 0.00 H new ATOM 0 HD3 LYS A 18 6.548 2.302 0.663 1.00 0.00 H new ATOM 0 HE2 LYS A 18 6.368 0.758 2.477 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.439 1.874 3.458 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 4.036 0.164 2.510 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 3.603 1.684 1.889 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 4.503 0.603 0.938 1.00 0.00 H new ATOM 301 N GLU A 19 8.353 5.151 -0.135 1.00 0.00 N ATOM 302 CA GLU A 19 8.890 5.197 -1.484 1.00 0.00 C ATOM 303 C GLU A 19 10.416 5.081 -1.452 1.00 0.00 C ATOM 304 O GLU A 19 10.971 4.042 -1.804 1.00 0.00 O ATOM 305 CB GLU A 19 8.453 6.473 -2.205 1.00 0.00 C ATOM 306 CG GLU A 19 7.046 6.320 -2.787 1.00 0.00 C ATOM 307 CD GLU A 19 6.780 7.374 -3.864 1.00 0.00 C ATOM 308 OE1 GLU A 19 7.055 8.558 -3.578 1.00 0.00 O ATOM 309 OE2 GLU A 19 6.307 6.970 -4.948 1.00 0.00 O ATOM 0 H GLU A 19 7.769 4.339 0.063 1.00 0.00 H new ATOM 0 HA GLU A 19 8.492 4.349 -2.042 1.00 0.00 H new ATOM 0 HB2 GLU A 19 8.474 7.313 -1.510 1.00 0.00 H new ATOM 0 HB3 GLU A 19 9.158 6.703 -3.004 1.00 0.00 H new ATOM 0 HG2 GLU A 19 6.931 5.323 -3.213 1.00 0.00 H new ATOM 0 HG3 GLU A 19 6.307 6.414 -1.991 1.00 0.00 H new ATOM 314 N LYS A 20 11.051 6.164 -1.025 1.00 0.00 N ATOM 315 CA LYS A 20 12.500 6.196 -0.941 1.00 0.00 C ATOM 316 C LYS A 20 13.008 4.850 -0.421 1.00 0.00 C ATOM 317 O LYS A 20 13.740 4.147 -1.117 1.00 0.00 O ATOM 318 CB LYS A 20 12.962 7.393 -0.107 1.00 0.00 C ATOM 319 CG LYS A 20 12.819 8.698 -0.892 1.00 0.00 C ATOM 320 CD LYS A 20 11.443 9.327 -0.661 1.00 0.00 C ATOM 321 CE LYS A 20 10.644 9.391 -1.964 1.00 0.00 C ATOM 322 NZ LYS A 20 9.870 10.650 -2.037 1.00 0.00 N ATOM 0 H LYS A 20 10.588 7.025 -0.734 1.00 0.00 H new ATOM 0 HA LYS A 20 12.935 6.339 -1.930 1.00 0.00 H new ATOM 0 HB2 LYS A 20 12.375 7.450 0.810 1.00 0.00 H new ATOM 0 HB3 LYS A 20 14.002 7.255 0.189 1.00 0.00 H new ATOM 0 HG2 LYS A 20 13.598 9.397 -0.588 1.00 0.00 H new ATOM 0 HG3 LYS A 20 12.961 8.505 -1.955 1.00 0.00 H new ATOM 0 HD2 LYS A 20 10.893 8.746 0.079 1.00 0.00 H new ATOM 0 HD3 LYS A 20 11.562 10.331 -0.253 1.00 0.00 H new ATOM 0 HE2 LYS A 20 11.321 9.323 -2.816 1.00 0.00 H new ATOM 0 HE3 LYS A 20 9.968 8.538 -2.025 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 9.321 10.669 -2.920 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 9.223 10.707 -1.225 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 10.522 11.460 -2.018 1.00 0.00 H new ATOM 332 N GLN A 21 12.599 4.531 0.798 1.00 0.00 N ATOM 333 CA GLN A 21 13.003 3.282 1.420 1.00 0.00 C ATOM 334 C GLN A 21 12.439 2.093 0.639 1.00 0.00 C ATOM 335 O GLN A 21 13.097 1.062 0.510 1.00 0.00 O ATOM 336 CB GLN A 21 12.565 3.232 2.885 1.00 0.00 C ATOM 337 CG GLN A 21 13.328 4.263 3.721 1.00 0.00 C ATOM 338 CD GLN A 21 14.691 3.717 4.153 1.00 0.00 C ATOM 339 OE1 GLN A 21 14.797 2.716 4.843 1.00 0.00 O ATOM 340 NE2 GLN A 21 15.724 4.429 3.711 1.00 0.00 N ATOM 0 H GLN A 21 11.992 5.116 1.372 1.00 0.00 H new ATOM 0 HA GLN A 21 14.091 3.223 1.398 1.00 0.00 H new ATOM 0 HB2 GLN A 21 11.494 3.423 2.955 1.00 0.00 H new ATOM 0 HB3 GLN A 21 12.738 2.233 3.286 1.00 0.00 H new ATOM 0 HG2 GLN A 21 13.465 5.177 3.142 1.00 0.00 H new ATOM 0 HG3 GLN A 21 12.743 4.528 4.601 1.00 0.00 H new ATOM 0 HE21 GLN A 21 15.564 5.257 3.137 1.00 0.00 H new ATOM 0 HE22 GLN A 21 16.676 4.147 3.946 1.00 0.00 H new ATOM 347 N GLN A 22 11.226 2.277 0.138 1.00 0.00 N ATOM 348 CA GLN A 22 10.567 1.233 -0.627 1.00 0.00 C ATOM 349 C GLN A 22 11.430 0.824 -1.822 1.00 0.00 C ATOM 350 O GLN A 22 12.470 1.430 -2.078 1.00 0.00 O ATOM 351 CB GLN A 22 9.176 1.682 -1.083 1.00 0.00 C ATOM 352 CG GLN A 22 8.100 0.708 -0.601 1.00 0.00 C ATOM 353 CD GLN A 22 8.214 0.464 0.904 1.00 0.00 C ATOM 354 OE1 GLN A 22 8.728 1.278 1.654 1.00 0.00 O ATOM 355 NE2 GLN A 22 7.707 -0.699 1.305 1.00 0.00 N ATOM 0 H GLN A 22 10.683 3.133 0.247 1.00 0.00 H new ATOM 0 HA GLN A 22 10.439 0.364 0.018 1.00 0.00 H new ATOM 0 HB2 GLN A 22 8.967 2.680 -0.697 1.00 0.00 H new ATOM 0 HB3 GLN A 22 9.150 1.749 -2.171 1.00 0.00 H new ATOM 0 HG2 GLN A 22 7.113 1.107 -0.834 1.00 0.00 H new ATOM 0 HG3 GLN A 22 8.196 -0.238 -1.134 1.00 0.00 H new ATOM 0 HE21 GLN A 22 7.291 -1.335 0.625 1.00 0.00 H new ATOM 0 HE22 GLN A 22 7.735 -0.954 2.292 1.00 0.00 H new ATOM 362 N ALA A 23 10.968 -0.201 -2.522 1.00 0.00 N ATOM 363 CA ALA A 23 11.685 -0.697 -3.684 1.00 0.00 C ATOM 364 C ALA A 23 12.971 -1.389 -3.227 1.00 0.00 C ATOM 365 O ALA A 23 13.131 -2.594 -3.414 1.00 0.00 O ATOM 366 CB ALA A 23 11.955 0.458 -4.650 1.00 0.00 C ATOM 0 H ALA A 23 10.106 -0.702 -2.307 1.00 0.00 H new ATOM 0 HA ALA A 23 11.086 -1.434 -4.219 1.00 0.00 H new ATOM 0 HB1 ALA A 23 12.493 0.085 -5.522 1.00 0.00 H new ATOM 0 HB2 ALA A 23 11.009 0.896 -4.968 1.00 0.00 H new ATOM 0 HB3 ALA A 23 12.556 1.217 -4.150 1.00 0.00 H new ATOM 372 N GLU A 24 13.853 -0.596 -2.639 1.00 0.00 N ATOM 373 CA GLU A 24 15.120 -1.116 -2.153 1.00 0.00 C ATOM 374 C GLU A 24 14.909 -1.911 -0.863 1.00 0.00 C ATOM 375 O GLU A 24 15.856 -2.468 -0.310 1.00 0.00 O ATOM 376 CB GLU A 24 16.132 0.011 -1.943 1.00 0.00 C ATOM 377 CG GLU A 24 17.272 -0.078 -2.959 1.00 0.00 C ATOM 378 CD GLU A 24 16.972 -1.130 -4.029 1.00 0.00 C ATOM 379 OE1 GLU A 24 16.996 -0.817 -5.229 1.00 0.00 O ATOM 0 H GLU A 24 13.716 0.403 -2.488 1.00 0.00 H new ATOM 0 HA GLU A 24 15.527 -1.788 -2.908 1.00 0.00 H new ATOM 0 HB2 GLU A 24 15.632 0.975 -2.036 1.00 0.00 H new ATOM 0 HB3 GLU A 24 16.536 -0.042 -0.932 1.00 0.00 H new ATOM 0 HG2 GLU A 24 17.420 0.893 -3.431 1.00 0.00 H new ATOM 0 HG3 GLU A 24 18.201 -0.329 -2.447 1.00 0.00 H new ATOM 386 N ASN A 25 13.660 -1.938 -0.421 1.00 0.00 N ATOM 387 CA ASN A 25 13.312 -2.655 0.794 1.00 0.00 C ATOM 388 C ASN A 25 12.385 -3.821 0.445 1.00 0.00 C ATOM 389 O ASN A 25 12.111 -4.674 1.288 1.00 0.00 O ATOM 390 CB ASN A 25 12.576 -1.744 1.780 1.00 0.00 C ATOM 391 CG ASN A 25 13.495 -1.322 2.928 1.00 0.00 C ATOM 392 OD1 ASN A 25 13.656 -2.019 3.917 1.00 0.00 O ATOM 393 ND2 ASN A 25 14.087 -0.146 2.742 1.00 0.00 N ATOM 0 H ASN A 25 12.877 -1.475 -0.882 1.00 0.00 H new ATOM 0 HA ASN A 25 14.235 -3.011 1.252 1.00 0.00 H new ATOM 0 HB2 ASN A 25 12.209 -0.859 1.259 1.00 0.00 H new ATOM 0 HB3 ASN A 25 11.705 -2.263 2.179 1.00 0.00 H new ATOM 0 HD21 ASN A 25 14.720 0.224 3.451 1.00 0.00 H new ATOM 0 HD22 ASN A 25 13.908 0.386 1.890 1.00 0.00 H new ATOM 399 N ASN A 26 11.930 -3.820 -0.799 1.00 0.00 N ATOM 400 CA ASN A 26 11.039 -4.868 -1.269 1.00 0.00 C ATOM 401 C ASN A 26 11.862 -6.110 -1.621 1.00 0.00 C ATOM 402 O ASN A 26 11.533 -7.217 -1.196 1.00 0.00 O ATOM 403 CB ASN A 26 10.286 -4.428 -2.526 1.00 0.00 C ATOM 404 CG ASN A 26 8.902 -3.881 -2.172 1.00 0.00 C ATOM 405 OD1 ASN A 26 8.866 -3.191 -1.037 1.00 0.00 O flip ATOM 406 ND2 ASN A 26 7.930 -4.074 -2.884 1.00 0.00 N flip ATOM 0 H ASN A 26 12.161 -3.111 -1.495 1.00 0.00 H new ATOM 0 HA ASN A 26 10.322 -5.083 -0.476 1.00 0.00 H new ATOM 0 HB2 ASN A 26 10.860 -3.664 -3.049 1.00 0.00 H new ATOM 0 HB3 ASN A 26 10.184 -5.273 -3.208 1.00 0.00 H new ATOM 0 HD21 ASN A 26 8.027 -4.614 -3.744 1.00 0.00 H new ATOM 0 HD22 ASN A 26 7.021 -3.696 -2.619 1.00 0.00 H new ATOM 412 N LYS A 27 12.914 -5.884 -2.394 1.00 0.00 N ATOM 413 CA LYS A 27 13.784 -6.971 -2.808 1.00 0.00 C ATOM 414 C LYS A 27 14.195 -7.786 -1.581 1.00 0.00 C ATOM 415 O LYS A 27 14.525 -8.965 -1.696 1.00 0.00 O ATOM 416 CB LYS A 27 14.970 -6.431 -3.611 1.00 0.00 C ATOM 417 CG LYS A 27 15.927 -5.643 -2.714 1.00 0.00 C ATOM 418 CD LYS A 27 15.958 -4.165 -3.109 1.00 0.00 C ATOM 419 CE LYS A 27 17.115 -3.879 -4.069 1.00 0.00 C ATOM 420 NZ LYS A 27 17.807 -2.629 -3.687 1.00 0.00 N ATOM 0 H LYS A 27 13.183 -4.965 -2.744 1.00 0.00 H new ATOM 0 HA LYS A 27 13.254 -7.648 -3.478 1.00 0.00 H new ATOM 0 HB2 LYS A 27 15.503 -7.258 -4.079 1.00 0.00 H new ATOM 0 HB3 LYS A 27 14.608 -5.790 -4.414 1.00 0.00 H new ATOM 0 HG2 LYS A 27 15.617 -5.738 -1.673 1.00 0.00 H new ATOM 0 HG3 LYS A 27 16.930 -6.064 -2.788 1.00 0.00 H new ATOM 0 HD2 LYS A 27 15.014 -3.891 -3.580 1.00 0.00 H new ATOM 0 HD3 LYS A 27 16.060 -3.548 -2.216 1.00 0.00 H new ATOM 0 HE2 LYS A 27 17.820 -4.710 -4.057 1.00 0.00 H new ATOM 0 HE3 LYS A 27 16.738 -3.796 -5.088 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 17.770 -1.956 -4.479 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 17.339 -2.213 -2.857 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 18.799 -2.838 -3.457 1.00 0.00 H new ATOM 432 N LEU A 28 14.158 -7.127 -0.432 1.00 0.00 N ATOM 433 CA LEU A 28 14.521 -7.776 0.815 1.00 0.00 C ATOM 434 C LEU A 28 13.463 -8.823 1.167 1.00 0.00 C ATOM 435 O LEU A 28 13.785 -9.873 1.723 1.00 0.00 O ATOM 436 CB LEU A 28 14.746 -6.736 1.915 1.00 0.00 C ATOM 437 CG LEU A 28 15.635 -5.546 1.542 1.00 0.00 C ATOM 438 CD1 LEU A 28 15.886 -4.648 2.754 1.00 0.00 C ATOM 439 CD2 LEU A 28 16.940 -6.018 0.898 1.00 0.00 C ATOM 0 H LEU A 28 13.882 -6.149 -0.339 1.00 0.00 H new ATOM 0 HA LEU A 28 15.469 -8.303 0.708 1.00 0.00 H new ATOM 0 HB2 LEU A 28 13.775 -6.354 2.230 1.00 0.00 H new ATOM 0 HB3 LEU A 28 15.187 -7.237 2.777 1.00 0.00 H new ATOM 0 HG LEU A 28 15.109 -4.945 0.800 1.00 0.00 H new ATOM 0 HD11 LEU A 28 16.520 -3.811 2.462 1.00 0.00 H new ATOM 0 HD12 LEU A 28 14.935 -4.269 3.129 1.00 0.00 H new ATOM 0 HD13 LEU A 28 16.382 -5.223 3.536 1.00 0.00 H new ATOM 0 HD21 LEU A 28 17.553 -5.154 0.643 1.00 0.00 H new ATOM 0 HD22 LEU A 28 17.482 -6.653 1.598 1.00 0.00 H new ATOM 0 HD23 LEU A 28 16.716 -6.584 -0.006 1.00 0.00 H new ATOM 450 N LEU A 29 12.224 -8.502 0.830 1.00 0.00 N ATOM 451 CA LEU A 29 11.116 -9.402 1.104 1.00 0.00 C ATOM 452 C LEU A 29 11.122 -10.537 0.077 1.00 0.00 C ATOM 453 O LEU A 29 10.564 -11.604 0.324 1.00 0.00 O ATOM 454 CB LEU A 29 9.797 -8.629 1.159 1.00 0.00 C ATOM 455 CG LEU A 29 8.962 -8.636 -0.123 1.00 0.00 C ATOM 456 CD1 LEU A 29 8.097 -9.895 -0.208 1.00 0.00 C ATOM 457 CD2 LEU A 29 8.127 -7.358 -0.241 1.00 0.00 C ATOM 0 H LEU A 29 11.962 -7.631 0.369 1.00 0.00 H new ATOM 0 HA LEU A 29 11.231 -9.859 2.087 1.00 0.00 H new ATOM 0 HB2 LEU A 29 9.191 -9.041 1.966 1.00 0.00 H new ATOM 0 HB3 LEU A 29 10.016 -7.594 1.421 1.00 0.00 H new ATOM 0 HG LEU A 29 9.643 -8.656 -0.974 1.00 0.00 H new ATOM 0 HD11 LEU A 29 7.514 -9.874 -1.129 1.00 0.00 H new ATOM 0 HD12 LEU A 29 8.737 -10.777 -0.204 1.00 0.00 H new ATOM 0 HD13 LEU A 29 7.423 -9.932 0.648 1.00 0.00 H new ATOM 0 HD21 LEU A 29 7.543 -7.389 -1.161 1.00 0.00 H new ATOM 0 HD22 LEU A 29 7.454 -7.283 0.613 1.00 0.00 H new ATOM 0 HD23 LEU A 29 8.788 -6.492 -0.260 1.00 0.00 H new ATOM 468 N LEU A 30 11.759 -10.267 -1.052 1.00 0.00 N ATOM 469 CA LEU A 30 11.844 -11.252 -2.117 1.00 0.00 C ATOM 470 C LEU A 30 12.930 -12.273 -1.774 1.00 0.00 C ATOM 471 O LEU A 30 12.895 -13.406 -2.253 1.00 0.00 O ATOM 472 CB LEU A 30 12.052 -10.564 -3.468 1.00 0.00 C ATOM 473 CG LEU A 30 13.032 -11.245 -4.424 1.00 0.00 C ATOM 474 CD1 LEU A 30 12.410 -12.498 -5.044 1.00 0.00 C ATOM 475 CD2 LEU A 30 13.530 -10.266 -5.489 1.00 0.00 C ATOM 0 H LEU A 30 12.221 -9.380 -1.253 1.00 0.00 H new ATOM 0 HA LEU A 30 10.906 -11.800 -2.206 1.00 0.00 H new ATOM 0 HB2 LEU A 30 11.085 -10.485 -3.966 1.00 0.00 H new ATOM 0 HB3 LEU A 30 12.400 -9.547 -3.286 1.00 0.00 H new ATOM 0 HG LEU A 30 13.902 -11.566 -3.850 1.00 0.00 H new ATOM 0 HD11 LEU A 30 13.127 -12.964 -5.720 1.00 0.00 H new ATOM 0 HD12 LEU A 30 12.145 -13.202 -4.255 1.00 0.00 H new ATOM 0 HD13 LEU A 30 11.514 -12.222 -5.600 1.00 0.00 H new ATOM 0 HD21 LEU A 30 14.225 -10.776 -6.156 1.00 0.00 H new ATOM 0 HD22 LEU A 30 12.683 -9.893 -6.065 1.00 0.00 H new ATOM 0 HD23 LEU A 30 14.037 -9.430 -5.006 1.00 0.00 H new ATOM 486 N ASP A 31 13.869 -11.836 -0.948 1.00 0.00 N ATOM 487 CA ASP A 31 14.963 -12.700 -0.536 1.00 0.00 C ATOM 488 C ASP A 31 14.393 -13.973 0.094 1.00 0.00 C ATOM 489 O ASP A 31 14.486 -15.052 -0.487 1.00 0.00 O ATOM 490 CB ASP A 31 15.846 -12.010 0.506 1.00 0.00 C ATOM 491 CG ASP A 31 16.987 -12.869 1.057 1.00 0.00 C ATOM 492 OD1 ASP A 31 16.811 -14.106 1.067 1.00 0.00 O ATOM 493 OD2 ASP A 31 18.007 -12.267 1.455 1.00 0.00 O ATOM 0 H ASP A 31 13.895 -10.896 -0.553 1.00 0.00 H new ATOM 0 HA ASP A 31 15.560 -12.933 -1.418 1.00 0.00 H new ATOM 0 HB2 ASP A 31 16.271 -11.110 0.062 1.00 0.00 H new ATOM 0 HB3 ASP A 31 15.218 -11.689 1.337 1.00 0.00 H new HETATM 497 N 2ML A 32 13.816 -13.802 1.275 1.00 0.00 N HETATM 498 CA 2ML A 32 13.232 -14.924 1.991 1.00 0.00 C HETATM 499 CB1 2ML A 32 12.500 -14.438 3.243 1.00 0.00 C HETATM 500 CB2 2ML A 32 14.388 -15.826 2.459 1.00 0.00 C HETATM 501 CG 2ML A 32 13.205 -13.348 4.052 1.00 0.00 C HETATM 502 CD1 2ML A 32 14.720 -13.555 4.048 1.00 0.00 C HETATM 503 CD2 2ML A 32 12.816 -11.955 3.551 1.00 0.00 C HETATM 504 C 2ML A 32 12.348 -15.728 1.035 1.00 0.00 C HETATM 505 O 2ML A 32 12.321 -16.957 1.094 1.00 0.00 O HETATM 0 HD23 2ML A 32 13.101 -11.852 2.504 1.00 0.00 H new HETATM 0 HD22 2ML A 32 11.739 -11.821 3.649 1.00 0.00 H new HETATM 0 HD21 2ML A 32 13.331 -11.198 4.143 1.00 0.00 H new HETATM 0 HD13 2ML A 32 14.956 -14.524 4.488 1.00 0.00 H new HETATM 0 HD12 2ML A 32 15.089 -13.522 3.023 1.00 0.00 H new HETATM 0 HD11 2ML A 32 15.197 -12.766 4.630 1.00 0.00 H new HETATM 0 HB23 2ML A 32 14.949 -16.177 1.593 1.00 0.00 H new HETATM 0 HB22 2ML A 32 15.050 -15.259 3.114 1.00 0.00 H new HETATM 0 HB21 2ML A 32 13.985 -16.681 3.002 1.00 0.00 H new HETATM 0 HB12 2ML A 32 11.520 -14.065 2.945 1.00 0.00 H new HETATM 0 HB11 2ML A 32 12.330 -15.294 3.896 1.00 0.00 H new HETATM 0 HG 2ML A 32 12.873 -13.423 5.087 1.00 0.00 H new HETATM 0 H2 2ML A 32 13.702 -12.854 1.633 1.00 0.00 H new ATOM 519 N ILE A 33 11.646 -15.003 0.176 1.00 0.00 N ATOM 520 CA ILE A 33 10.764 -15.635 -0.791 1.00 0.00 C ATOM 521 C ILE A 33 11.583 -16.557 -1.694 1.00 0.00 C ATOM 522 O ILE A 33 11.394 -17.773 -1.682 1.00 0.00 O ATOM 523 CB ILE A 33 9.963 -14.579 -1.553 1.00 0.00 C ATOM 524 CG1 ILE A 33 9.016 -13.825 -0.616 1.00 0.00 C ATOM 525 CG2 ILE A 33 9.220 -15.202 -2.737 1.00 0.00 C ATOM 526 CD1 ILE A 33 7.776 -14.662 -0.300 1.00 0.00 C ATOM 0 H ILE A 33 11.670 -13.984 0.130 1.00 0.00 H new ATOM 0 HA ILE A 33 10.026 -16.258 -0.285 1.00 0.00 H new ATOM 0 HB ILE A 33 10.663 -13.849 -1.959 1.00 0.00 H new ATOM 0 HG12 ILE A 33 9.536 -13.576 0.309 1.00 0.00 H new ATOM 0 HG13 ILE A 33 8.716 -12.884 -1.077 1.00 0.00 H new ATOM 0 HG21 ILE A 33 8.658 -14.429 -3.262 1.00 0.00 H new ATOM 0 HG22 ILE A 33 9.939 -15.655 -3.420 1.00 0.00 H new ATOM 0 HG23 ILE A 33 8.533 -15.966 -2.374 1.00 0.00 H new ATOM 0 HD11 ILE A 33 7.120 -14.103 0.367 1.00 0.00 H new ATOM 0 HD12 ILE A 33 7.245 -14.889 -1.224 1.00 0.00 H new ATOM 0 HD13 ILE A 33 8.078 -15.592 0.183 1.00 0.00 H new HETATM 537 N NH2 A 34 12.475 -15.946 -2.460 1.00 0.00 N TER 540 NH2 A 34