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+ -164:sc= -0.0188 (180deg=-0.457) USER MOD Single : A 3 SER OG : rot 180:sc=-0.00846 USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=-0.015) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ -98:sc= -0.285 (180deg=-0.971) USER MOD Single : A 16 GLN : amide:sc= -3.48! K(o=-3.5!,f=-0.15) USER MOD Single : A 18 LYS NZ :NH3+ -156:sc= -1.42 (180deg=-1.93!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= -0.131 X(o=-0.13,f=-0.12) USER MOD Single : A 22 GLN : amide:sc= -0.968 K(o=-0.97,f=-5.1!) USER MOD Single : A 25 ASN : amide:sc= 0.325 X(o=0.33,f=0) USER MOD Single : A 26 ASN : amide:sc= -1.81 K(o=-1.8,f=-2.5!) USER MOD Single : A 27 LYS NZ :NH3+ -106:sc= -24.8! (180deg=-26.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -11.429 13.001 -7.154 1.00 0.00 N ATOM 2 CA ASP A 1 -12.634 13.431 -7.845 1.00 0.00 C ATOM 3 C ASP A 1 -13.858 13.052 -7.009 1.00 0.00 C ATOM 4 O ASP A 1 -14.849 13.780 -6.989 1.00 0.00 O ATOM 5 CB ASP A 1 -12.761 12.745 -9.207 1.00 0.00 C ATOM 6 CG ASP A 1 -12.578 13.666 -10.414 1.00 0.00 C ATOM 7 OD1 ASP A 1 -12.446 14.888 -10.181 1.00 0.00 O ATOM 8 OD2 ASP A 1 -12.576 13.130 -11.543 1.00 0.00 O ATOM 0 H1 ASP A 1 -10.603 13.482 -7.565 1.00 0.00 H new ATOM 0 H2 ASP A 1 -11.503 13.241 -6.145 1.00 0.00 H new ATOM 0 H3 ASP A 1 -11.318 11.972 -7.258 1.00 0.00 H new ATOM 0 HA ASP A 1 -12.575 14.510 -7.988 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -12.023 11.945 -9.264 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -13.744 12.277 -9.271 1.00 0.00 H new ATOM 12 N LEU A 2 -13.749 11.914 -6.339 1.00 0.00 N ATOM 13 CA LEU A 2 -14.835 11.431 -5.503 1.00 0.00 C ATOM 14 C LEU A 2 -14.405 10.133 -4.816 1.00 0.00 C ATOM 15 O LEU A 2 -15.206 9.212 -4.664 1.00 0.00 O ATOM 16 CB LEU A 2 -16.121 11.297 -6.320 1.00 0.00 C ATOM 17 CG LEU A 2 -16.030 10.430 -7.577 1.00 0.00 C ATOM 18 CD1 LEU A 2 -16.721 9.081 -7.363 1.00 0.00 C ATOM 19 CD2 LEU A 2 -16.584 11.170 -8.796 1.00 0.00 C ATOM 0 H LEU A 2 -12.925 11.313 -6.358 1.00 0.00 H new ATOM 0 HA LEU A 2 -15.059 12.151 -4.715 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -16.897 10.886 -5.674 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -16.447 12.295 -6.614 1.00 0.00 H new ATOM 0 HG LEU A 2 -14.978 10.226 -7.776 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -16.642 8.484 -8.271 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -16.241 8.553 -6.539 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -17.772 9.244 -7.126 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -16.507 10.531 -9.676 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -17.630 11.425 -8.623 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -16.011 12.082 -8.959 1.00 0.00 H new ATOM 30 N SER A 3 -13.141 10.101 -4.420 1.00 0.00 N ATOM 31 CA SER A 3 -12.595 8.932 -3.753 1.00 0.00 C ATOM 32 C SER A 3 -11.139 9.185 -3.360 1.00 0.00 C ATOM 33 O SER A 3 -10.713 8.814 -2.267 1.00 0.00 O ATOM 34 CB SER A 3 -12.697 7.692 -4.644 1.00 0.00 C ATOM 35 OG SER A 3 -12.555 8.015 -6.025 1.00 0.00 O ATOM 0 H SER A 3 -12.479 10.866 -4.549 1.00 0.00 H new ATOM 0 HA SER A 3 -13.180 8.748 -2.852 1.00 0.00 H new ATOM 0 HB2 SER A 3 -11.927 6.975 -4.358 1.00 0.00 H new ATOM 0 HB3 SER A 3 -13.660 7.207 -4.482 1.00 0.00 H new ATOM 0 HG SER A 3 -12.624 7.197 -6.561 1.00 0.00 H new HETATM 40 N DPN A 4 -10.414 9.816 -4.272 1.00 0.00 N HETATM 41 CA DPN A 4 -9.014 10.124 -4.034 1.00 0.00 C HETATM 42 C DPN A 4 -8.839 10.913 -2.734 1.00 0.00 C HETATM 43 O DPN A 4 -8.035 10.540 -1.881 1.00 0.00 O HETATM 44 CB DPN A 4 -8.278 8.788 -3.909 1.00 0.00 C HETATM 45 CG DPN A 4 -7.926 8.145 -5.252 1.00 0.00 C HETATM 46 CD1 DPN A 4 -6.651 7.740 -5.500 1.00 0.00 C HETATM 47 CD2 DPN A 4 -8.889 7.976 -6.197 1.00 0.00 C HETATM 48 CE1 DPN A 4 -6.326 7.142 -6.745 1.00 0.00 C HETATM 49 CE2 DPN A 4 -8.564 7.377 -7.443 1.00 0.00 C HETATM 50 CZ DPN A 4 -7.288 6.973 -7.691 1.00 0.00 C HETATM 0 HZ DPN A 4 -7.038 6.514 -8.647 1.00 0.00 H new HETATM 0 HE2 DPN A 4 -9.336 7.241 -8.200 1.00 0.00 H new HETATM 0 HE1 DPN A 4 -5.304 6.818 -6.943 1.00 0.00 H new HETATM 0 HD2 DPN A 4 -9.910 8.300 -5.998 1.00 0.00 H new HETATM 0 HD1 DPN A 4 -5.879 7.875 -4.742 1.00 0.00 H new HETATM 0 HB3 DPN A 4 -7.361 8.941 -3.340 1.00 0.00 H new HETATM 0 HB2 DPN A 4 -8.896 8.096 -3.337 1.00 0.00 H new HETATM 0 HA DPN A 4 -8.622 10.730 -4.851 1.00 0.00 H new ATOM 60 N HIS A 5 -9.606 11.988 -2.625 1.00 0.00 N ATOM 61 CA HIS A 5 -9.546 12.832 -1.444 1.00 0.00 C ATOM 62 C HIS A 5 -9.820 11.990 -0.196 1.00 0.00 C ATOM 63 O HIS A 5 -9.417 12.358 0.906 1.00 0.00 O ATOM 64 CB HIS A 5 -10.499 14.022 -1.577 1.00 0.00 C ATOM 65 CG HIS A 5 -10.643 14.837 -0.315 1.00 0.00 C ATOM 66 ND1 HIS A 5 -11.865 15.062 0.297 1.00 0.00 N ATOM 67 CD2 HIS A 5 -9.708 15.478 0.445 1.00 0.00 C ATOM 68 CE1 HIS A 5 -11.662 15.806 1.374 1.00 0.00 C ATOM 69 NE2 HIS A 5 -10.325 16.063 1.464 1.00 0.00 N ATOM 0 H HIS A 5 -10.272 12.294 -3.335 1.00 0.00 H new ATOM 0 HA HIS A 5 -8.545 13.252 -1.344 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -10.144 14.671 -2.378 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -11.482 13.656 -1.875 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -8.646 15.505 0.250 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -12.422 16.149 2.061 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -9.874 16.614 2.194 1.00 0.00 H new HETATM 77 N 2ML A 6 -10.502 10.875 -0.412 1.00 0.00 N HETATM 78 CA 2ML A 6 -10.834 9.978 0.681 1.00 0.00 C HETATM 79 CB1 2ML A 6 -11.989 9.055 0.285 1.00 0.00 C HETATM 80 CB2 2ML A 6 -11.325 10.843 1.855 1.00 0.00 C HETATM 81 CG 2ML A 6 -11.610 7.609 -0.040 1.00 0.00 C HETATM 82 CD1 2ML A 6 -11.607 6.745 1.223 1.00 0.00 C HETATM 83 CD2 2ML A 6 -12.523 7.033 -1.125 1.00 0.00 C HETATM 84 C 2ML A 6 -9.574 9.231 1.123 1.00 0.00 C HETATM 85 O 2ML A 6 -9.578 8.555 2.152 1.00 0.00 O HETATM 0 HD23 2ML A 6 -13.557 7.054 -0.780 1.00 0.00 H new HETATM 0 HD22 2ML A 6 -12.432 7.630 -2.032 1.00 0.00 H new HETATM 0 HD21 2ML A 6 -12.232 6.004 -1.337 1.00 0.00 H new HETATM 0 HD13 2ML A 6 -10.884 7.144 1.935 1.00 0.00 H new HETATM 0 HD12 2ML A 6 -12.600 6.753 1.672 1.00 0.00 H new HETATM 0 HD11 2ML A 6 -11.334 5.722 0.963 1.00 0.00 H new HETATM 0 HB23 2ML A 6 -10.535 11.532 2.154 1.00 0.00 H new HETATM 0 HB22 2ML A 6 -12.204 11.410 1.547 1.00 0.00 H new HETATM 0 HB21 2ML A 6 -11.584 10.201 2.697 1.00 0.00 H new HETATM 0 HB12 2ML A 6 -12.715 9.046 1.098 1.00 0.00 H new HETATM 0 HB11 2ML A 6 -12.488 9.483 -0.584 1.00 0.00 H new HETATM 0 HG 2ML A 6 -10.595 7.604 -0.436 1.00 0.00 H new HETATM 0 H2 2ML A 6 -11.022 10.825 -1.288 1.00 0.00 H new ATOM 99 N LEU A 7 -8.527 9.377 0.325 1.00 0.00 N ATOM 100 CA LEU A 7 -7.263 8.724 0.622 1.00 0.00 C ATOM 101 C LEU A 7 -6.128 9.478 -0.075 1.00 0.00 C ATOM 102 O LEU A 7 -5.266 8.867 -0.702 1.00 0.00 O ATOM 103 CB LEU A 7 -7.329 7.240 0.258 1.00 0.00 C ATOM 104 CG LEU A 7 -7.098 6.900 -1.215 1.00 0.00 C ATOM 105 CD1 LEU A 7 -5.874 5.996 -1.384 1.00 0.00 C ATOM 106 CD2 LEU A 7 -8.353 6.286 -1.838 1.00 0.00 C ATOM 0 H LEU A 7 -8.528 9.938 -0.527 1.00 0.00 H new ATOM 0 HA LEU A 7 -7.059 8.758 1.692 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -6.588 6.707 0.854 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -8.307 6.858 0.549 1.00 0.00 H new ATOM 0 HG LEU A 7 -6.891 7.826 -1.751 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -5.732 5.769 -2.441 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -4.990 6.505 -1.000 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -6.027 5.069 -0.831 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -8.163 6.053 -2.886 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -8.614 5.372 -1.305 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -9.178 6.995 -1.768 1.00 0.00 H new ATOM 117 N ARG A 8 -6.166 10.796 0.060 1.00 0.00 N ATOM 118 CA ARG A 8 -5.153 11.640 -0.549 1.00 0.00 C ATOM 119 C ARG A 8 -4.174 12.144 0.513 1.00 0.00 C ATOM 120 O ARG A 8 -2.972 12.227 0.265 1.00 0.00 O ATOM 121 CB ARG A 8 -5.786 12.839 -1.258 1.00 0.00 C ATOM 122 CG ARG A 8 -6.197 12.477 -2.687 1.00 0.00 C ATOM 123 CD ARG A 8 -5.355 13.241 -3.710 1.00 0.00 C ATOM 124 NE ARG A 8 -5.982 14.549 -4.005 1.00 0.00 N ATOM 125 CZ ARG A 8 -5.503 15.427 -4.897 1.00 0.00 C ATOM 126 NH1 ARG A 8 -4.391 15.142 -5.587 1.00 0.00 N ATOM 127 NH2 ARG A 8 -6.138 16.590 -5.100 1.00 0.00 N ATOM 0 H ARG A 8 -6.883 11.300 0.582 1.00 0.00 H new ATOM 0 HA ARG A 8 -4.620 11.038 -1.285 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.659 13.177 -0.699 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -5.079 13.669 -1.278 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -6.079 11.405 -2.842 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -7.252 12.707 -2.835 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -4.346 13.390 -3.324 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -5.263 12.658 -4.626 1.00 0.00 H new ATOM 0 HE ARG A 8 -6.831 14.798 -3.498 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -3.909 14.257 -5.434 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -4.027 15.810 -6.266 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -6.986 16.807 -4.576 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -5.774 17.258 -5.779 1.00 0.00 H new ATOM 138 N LYS A 9 -4.724 12.466 1.675 1.00 0.00 N ATOM 139 CA LYS A 9 -3.914 12.960 2.775 1.00 0.00 C ATOM 140 C LYS A 9 -3.100 11.804 3.362 1.00 0.00 C ATOM 141 O LYS A 9 -1.966 11.997 3.794 1.00 0.00 O ATOM 142 CB LYS A 9 -4.789 13.680 3.804 1.00 0.00 C ATOM 143 CG LYS A 9 -4.264 13.456 5.223 1.00 0.00 C ATOM 144 CD LYS A 9 -4.903 12.218 5.855 1.00 0.00 C ATOM 145 CE LYS A 9 -4.124 11.771 7.094 1.00 0.00 C ATOM 146 NZ LYS A 9 -4.377 12.690 8.226 1.00 0.00 N ATOM 0 H LYS A 9 -5.721 12.394 1.878 1.00 0.00 H new ATOM 0 HA LYS A 9 -3.202 13.705 2.419 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -4.811 14.748 3.585 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -5.815 13.319 3.731 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -3.181 13.339 5.199 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.476 14.332 5.836 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -5.935 12.437 6.129 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -4.932 11.407 5.127 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -4.417 10.758 7.369 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -3.057 11.745 6.870 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -3.841 12.372 9.058 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -4.076 13.651 7.967 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -5.393 12.694 8.450 1.00 0.00 H new HETATM 156 N NLE A 10 -3.712 10.630 3.357 1.00 0.00 N HETATM 157 CA NLE A 10 -3.058 9.443 3.883 1.00 0.00 C HETATM 158 C NLE A 10 -1.719 9.201 3.184 1.00 0.00 C HETATM 159 O NLE A 10 -0.691 9.049 3.842 1.00 0.00 O HETATM 160 CB NLE A 10 -3.972 8.220 3.692 1.00 0.00 C HETATM 161 CG NLE A 10 -3.303 6.982 4.315 1.00 0.00 C HETATM 162 CD NLE A 10 -2.712 6.104 3.198 1.00 0.00 C HETATM 163 CE NLE A 10 -3.506 4.789 3.107 1.00 0.00 C HETATM 0 HG3 NLE A 10 -2.518 7.288 5.006 1.00 0.00 H new HETATM 0 HG2 NLE A 10 -4.032 6.413 4.893 1.00 0.00 H new HETATM 0 HE3 NLE A 10 -3.443 4.259 4.058 1.00 0.00 H new HETATM 0 HE2 NLE A 10 -4.550 5.009 2.883 1.00 0.00 H new HETATM 0 HE1 NLE A 10 -3.089 4.166 2.316 1.00 0.00 H new HETATM 0 HD3 NLE A 10 -2.752 6.632 2.245 1.00 0.00 H new HETATM 0 HD2 NLE A 10 -1.662 5.894 3.402 1.00 0.00 H new HETATM 0 HB3 NLE A 10 -4.940 8.399 4.160 1.00 0.00 H new HETATM 0 HB2 NLE A 10 -4.157 8.052 2.631 1.00 0.00 H new HETATM 0 HA NLE A 10 -2.868 9.597 4.945 1.00 0.00 H new ATOM 175 N ILE A 11 -1.775 9.172 1.861 1.00 0.00 N ATOM 176 CA ILE A 11 -0.579 8.950 1.066 1.00 0.00 C ATOM 177 C ILE A 11 0.380 10.127 1.256 1.00 0.00 C ATOM 178 O ILE A 11 0.892 10.344 2.354 1.00 0.00 O ATOM 179 CB ILE A 11 -0.947 8.687 -0.395 1.00 0.00 C ATOM 180 CG1 ILE A 11 -1.968 7.554 -0.508 1.00 0.00 C ATOM 181 CG2 ILE A 11 0.302 8.419 -1.236 1.00 0.00 C ATOM 182 CD1 ILE A 11 -2.886 7.759 -1.715 1.00 0.00 C ATOM 0 H ILE A 11 -2.630 9.299 1.319 1.00 0.00 H new ATOM 0 HA ILE A 11 -0.058 8.055 1.405 1.00 0.00 H new ATOM 0 HB ILE A 11 -1.417 9.585 -0.795 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.449 6.600 -0.600 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -2.565 7.506 0.403 1.00 0.00 H new ATOM 0 HG21 ILE A 11 0.012 8.235 -2.270 1.00 0.00 H new ATOM 0 HG22 ILE A 11 0.962 9.285 -1.193 1.00 0.00 H new ATOM 0 HG23 ILE A 11 0.823 7.545 -0.845 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -3.602 6.939 -1.771 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -3.422 8.702 -1.608 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -2.289 7.782 -2.627 1.00 0.00 H new ATOM 193 N GLU A 12 0.595 10.856 0.171 1.00 0.00 N ATOM 194 CA GLU A 12 1.482 12.005 0.205 1.00 0.00 C ATOM 195 C GLU A 12 2.574 11.802 1.256 1.00 0.00 C ATOM 196 O GLU A 12 3.602 11.186 0.980 1.00 0.00 O ATOM 197 CB GLU A 12 0.701 13.295 0.467 1.00 0.00 C ATOM 198 CG GLU A 12 -0.112 13.703 -0.764 1.00 0.00 C ATOM 199 CD GLU A 12 -0.258 15.224 -0.844 1.00 0.00 C ATOM 200 OE1 GLU A 12 0.758 15.875 -1.169 1.00 0.00 O ATOM 201 OE2 GLU A 12 -1.382 15.701 -0.579 1.00 0.00 O ATOM 0 H GLU A 12 0.170 10.673 -0.738 1.00 0.00 H new ATOM 0 HA GLU A 12 1.958 12.100 -0.771 1.00 0.00 H new ATOM 0 HB2 GLU A 12 0.034 13.154 1.318 1.00 0.00 H new ATOM 0 HB3 GLU A 12 1.392 14.095 0.733 1.00 0.00 H new ATOM 0 HG2 GLU A 12 0.376 13.333 -1.666 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -1.098 13.241 -0.723 1.00 0.00 H new ATOM 206 N ILE A 13 2.314 12.333 2.443 1.00 0.00 N ATOM 207 CA ILE A 13 3.263 12.218 3.538 1.00 0.00 C ATOM 208 C ILE A 13 3.917 10.836 3.496 1.00 0.00 C ATOM 209 O ILE A 13 5.129 10.724 3.308 1.00 0.00 O ATOM 210 CB ILE A 13 2.582 12.536 4.871 1.00 0.00 C ATOM 211 CG1 ILE A 13 2.292 14.032 4.996 1.00 0.00 C ATOM 212 CG2 ILE A 13 3.408 12.011 6.047 1.00 0.00 C ATOM 213 CD1 ILE A 13 2.288 14.470 6.462 1.00 0.00 C ATOM 0 H ILE A 13 1.461 12.843 2.670 1.00 0.00 H new ATOM 0 HA ILE A 13 4.061 12.952 3.430 1.00 0.00 H new ATOM 0 HB ILE A 13 1.622 12.020 4.896 1.00 0.00 H new ATOM 0 HG12 ILE A 13 3.043 14.599 4.446 1.00 0.00 H new ATOM 0 HG13 ILE A 13 1.327 14.258 4.543 1.00 0.00 H new ATOM 0 HG21 ILE A 13 2.902 12.250 6.982 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.519 10.930 5.960 1.00 0.00 H new ATOM 0 HG23 ILE A 13 4.393 12.478 6.037 1.00 0.00 H new ATOM 0 HD11 ILE A 13 2.079 15.538 6.522 1.00 0.00 H new ATOM 0 HD12 ILE A 13 1.520 13.919 7.004 1.00 0.00 H new ATOM 0 HD13 ILE A 13 3.262 14.265 6.906 1.00 0.00 H new ATOM 224 N GLU A 14 3.089 9.817 3.675 1.00 0.00 N ATOM 225 CA GLU A 14 3.573 8.447 3.660 1.00 0.00 C ATOM 226 C GLU A 14 4.506 8.227 2.468 1.00 0.00 C ATOM 227 O GLU A 14 5.615 7.721 2.629 1.00 0.00 O ATOM 228 CB GLU A 14 2.409 7.455 3.635 1.00 0.00 C ATOM 229 CG GLU A 14 1.840 7.241 5.040 1.00 0.00 C ATOM 230 CD GLU A 14 1.375 5.796 5.229 1.00 0.00 C ATOM 231 OE1 GLU A 14 0.878 5.225 4.235 1.00 0.00 O ATOM 232 OE2 GLU A 14 1.528 5.295 6.364 1.00 0.00 O ATOM 0 H GLU A 14 2.086 9.913 3.831 1.00 0.00 H new ATOM 0 HA GLU A 14 4.138 8.272 4.576 1.00 0.00 H new ATOM 0 HB2 GLU A 14 1.625 7.825 2.974 1.00 0.00 H new ATOM 0 HB3 GLU A 14 2.747 6.503 3.227 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.599 7.483 5.784 1.00 0.00 H new ATOM 0 HG3 GLU A 14 1.004 7.920 5.205 1.00 0.00 H new ATOM 237 N LYS A 15 4.022 8.619 1.298 1.00 0.00 N ATOM 238 CA LYS A 15 4.800 8.470 0.079 1.00 0.00 C ATOM 239 C LYS A 15 6.108 9.252 0.216 1.00 0.00 C ATOM 240 O LYS A 15 7.190 8.694 0.037 1.00 0.00 O ATOM 241 CB LYS A 15 3.967 8.873 -1.140 1.00 0.00 C ATOM 242 CG LYS A 15 3.560 7.645 -1.956 1.00 0.00 C ATOM 243 CD LYS A 15 3.015 6.540 -1.050 1.00 0.00 C ATOM 244 CE LYS A 15 2.040 5.639 -1.810 1.00 0.00 C ATOM 245 NZ LYS A 15 1.047 5.051 -0.883 1.00 0.00 N ATOM 0 H LYS A 15 3.102 9.039 1.168 1.00 0.00 H new ATOM 0 HA LYS A 15 5.068 7.425 -0.078 1.00 0.00 H new ATOM 0 HB2 LYS A 15 3.076 9.410 -0.815 1.00 0.00 H new ATOM 0 HB3 LYS A 15 4.540 9.557 -1.766 1.00 0.00 H new ATOM 0 HG2 LYS A 15 2.803 7.925 -2.689 1.00 0.00 H new ATOM 0 HG3 LYS A 15 4.420 7.273 -2.513 1.00 0.00 H new ATOM 0 HD2 LYS A 15 3.840 5.943 -0.662 1.00 0.00 H new ATOM 0 HD3 LYS A 15 2.511 6.984 -0.191 1.00 0.00 H new ATOM 0 HE2 LYS A 15 1.529 6.215 -2.582 1.00 0.00 H new ATOM 0 HE3 LYS A 15 2.589 4.845 -2.316 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 1.342 4.088 -0.623 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 0.982 5.637 -0.026 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 0.117 5.014 -1.348 1.00 0.00 H new ATOM 255 N GLN A 16 5.966 10.531 0.531 1.00 0.00 N ATOM 256 CA GLN A 16 7.124 11.394 0.694 1.00 0.00 C ATOM 257 C GLN A 16 8.161 10.726 1.597 1.00 0.00 C ATOM 258 O GLN A 16 9.314 10.556 1.204 1.00 0.00 O ATOM 259 CB GLN A 16 6.714 12.761 1.247 1.00 0.00 C ATOM 260 CG GLN A 16 7.898 13.730 1.244 1.00 0.00 C ATOM 261 CD GLN A 16 8.205 14.224 2.660 1.00 0.00 C ATOM 262 OE1 GLN A 16 8.442 15.397 2.898 1.00 0.00 O ATOM 263 NE2 GLN A 16 8.188 13.267 3.582 1.00 0.00 N ATOM 0 H GLN A 16 5.067 10.991 0.678 1.00 0.00 H new ATOM 0 HA GLN A 16 7.575 11.554 -0.285 1.00 0.00 H new ATOM 0 HB2 GLN A 16 5.902 13.171 0.647 1.00 0.00 H new ATOM 0 HB3 GLN A 16 6.334 12.648 2.262 1.00 0.00 H new ATOM 0 HG2 GLN A 16 8.776 13.236 0.829 1.00 0.00 H new ATOM 0 HG3 GLN A 16 7.676 14.580 0.599 1.00 0.00 H new ATOM 0 HE21 GLN A 16 7.982 12.305 3.314 1.00 0.00 H new ATOM 0 HE22 GLN A 16 8.381 13.495 4.557 1.00 0.00 H new ATOM 270 N GLU A 17 7.715 10.365 2.792 1.00 0.00 N ATOM 271 CA GLU A 17 8.593 9.719 3.754 1.00 0.00 C ATOM 272 C GLU A 17 9.066 8.367 3.217 1.00 0.00 C ATOM 273 O GLU A 17 10.266 8.110 3.142 1.00 0.00 O ATOM 274 CB GLU A 17 7.897 9.559 5.108 1.00 0.00 C ATOM 275 CG GLU A 17 8.736 10.173 6.230 1.00 0.00 C ATOM 276 CD GLU A 17 8.402 9.531 7.578 1.00 0.00 C ATOM 277 OE1 GLU A 17 7.197 9.498 7.909 1.00 0.00 O ATOM 278 OE2 GLU A 17 9.359 9.085 8.247 1.00 0.00 O ATOM 0 H GLU A 17 6.758 10.507 3.116 1.00 0.00 H new ATOM 0 HA GLU A 17 9.467 10.353 3.904 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.918 10.038 5.077 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.728 8.502 5.312 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.795 10.039 6.012 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.554 11.247 6.279 1.00 0.00 H new ATOM 283 N LYS A 18 8.096 7.538 2.857 1.00 0.00 N ATOM 284 CA LYS A 18 8.398 6.217 2.329 1.00 0.00 C ATOM 285 C LYS A 18 8.817 6.343 0.862 1.00 0.00 C ATOM 286 O LYS A 18 9.399 7.350 0.463 1.00 0.00 O ATOM 287 CB LYS A 18 7.220 5.268 2.554 1.00 0.00 C ATOM 288 CG LYS A 18 6.795 5.259 4.023 1.00 0.00 C ATOM 289 CD LYS A 18 5.327 5.663 4.172 1.00 0.00 C ATOM 290 CE LYS A 18 4.594 4.722 5.131 1.00 0.00 C ATOM 291 NZ LYS A 18 3.535 3.975 4.418 1.00 0.00 N ATOM 0 H LYS A 18 7.101 7.755 2.920 1.00 0.00 H new ATOM 0 HA LYS A 18 9.239 5.775 2.864 1.00 0.00 H new ATOM 0 HB2 LYS A 18 6.379 5.572 1.931 1.00 0.00 H new ATOM 0 HB3 LYS A 18 7.497 4.260 2.246 1.00 0.00 H new ATOM 0 HG2 LYS A 18 6.947 4.265 4.443 1.00 0.00 H new ATOM 0 HG3 LYS A 18 7.424 5.944 4.591 1.00 0.00 H new ATOM 0 HD2 LYS A 18 5.263 6.686 4.542 1.00 0.00 H new ATOM 0 HD3 LYS A 18 4.840 5.645 3.197 1.00 0.00 H new ATOM 0 HE2 LYS A 18 5.302 4.024 5.576 1.00 0.00 H new ATOM 0 HE3 LYS A 18 4.155 5.295 5.948 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 2.808 3.671 5.097 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 3.102 4.588 3.698 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 3.949 3.140 3.957 1.00 0.00 H new ATOM 301 N GLU A 19 8.503 5.305 0.101 1.00 0.00 N ATOM 302 CA GLU A 19 8.839 5.287 -1.313 1.00 0.00 C ATOM 303 C GLU A 19 10.358 5.274 -1.498 1.00 0.00 C ATOM 304 O GLU A 19 10.927 4.269 -1.918 1.00 0.00 O ATOM 305 CB GLU A 19 8.208 6.474 -2.042 1.00 0.00 C ATOM 306 CG GLU A 19 6.753 6.180 -2.413 1.00 0.00 C ATOM 307 CD GLU A 19 6.400 6.789 -3.773 1.00 0.00 C ATOM 308 OE1 GLU A 19 6.784 7.959 -3.986 1.00 0.00 O ATOM 309 OE2 GLU A 19 5.756 6.070 -4.566 1.00 0.00 O ATOM 0 H GLU A 19 8.020 4.471 0.436 1.00 0.00 H new ATOM 0 HA GLU A 19 8.432 4.376 -1.751 1.00 0.00 H new ATOM 0 HB2 GLU A 19 8.254 7.360 -1.409 1.00 0.00 H new ATOM 0 HB3 GLU A 19 8.779 6.697 -2.943 1.00 0.00 H new ATOM 0 HG2 GLU A 19 6.591 5.102 -2.440 1.00 0.00 H new ATOM 0 HG3 GLU A 19 6.090 6.583 -1.647 1.00 0.00 H new ATOM 314 N LYS A 20 10.971 6.404 -1.174 1.00 0.00 N ATOM 315 CA LYS A 20 12.412 6.536 -1.299 1.00 0.00 C ATOM 316 C LYS A 20 13.080 5.232 -0.853 1.00 0.00 C ATOM 317 O LYS A 20 13.699 4.541 -1.659 1.00 0.00 O ATOM 318 CB LYS A 20 12.905 7.770 -0.542 1.00 0.00 C ATOM 319 CG LYS A 20 12.807 9.023 -1.413 1.00 0.00 C ATOM 320 CD LYS A 20 11.350 9.453 -1.594 1.00 0.00 C ATOM 321 CE LYS A 20 10.751 8.841 -2.862 1.00 0.00 C ATOM 322 NZ LYS A 20 11.121 9.644 -4.049 1.00 0.00 N ATOM 0 H LYS A 20 10.495 7.236 -0.825 1.00 0.00 H new ATOM 0 HA LYS A 20 12.691 6.698 -2.340 1.00 0.00 H new ATOM 0 HB2 LYS A 20 12.314 7.905 0.364 1.00 0.00 H new ATOM 0 HB3 LYS A 20 13.938 7.620 -0.229 1.00 0.00 H new ATOM 0 HG2 LYS A 20 13.375 9.833 -0.956 1.00 0.00 H new ATOM 0 HG3 LYS A 20 13.256 8.829 -2.387 1.00 0.00 H new ATOM 0 HD2 LYS A 20 10.766 9.145 -0.727 1.00 0.00 H new ATOM 0 HD3 LYS A 20 11.292 10.540 -1.648 1.00 0.00 H new ATOM 0 HE2 LYS A 20 11.107 7.818 -2.982 1.00 0.00 H new ATOM 0 HE3 LYS A 20 9.666 8.793 -2.772 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 10.707 9.215 -4.901 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 10.760 10.613 -3.939 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 12.157 9.669 -4.142 1.00 0.00 H new ATOM 332 N GLN A 21 12.930 4.938 0.430 1.00 0.00 N ATOM 333 CA GLN A 21 13.511 3.731 0.994 1.00 0.00 C ATOM 334 C GLN A 21 12.784 2.495 0.462 1.00 0.00 C ATOM 335 O GLN A 21 13.414 1.483 0.157 1.00 0.00 O ATOM 336 CB GLN A 21 13.479 3.769 2.524 1.00 0.00 C ATOM 337 CG GLN A 21 14.438 4.833 3.064 1.00 0.00 C ATOM 338 CD GLN A 21 15.892 4.376 2.934 1.00 0.00 C ATOM 339 OE1 GLN A 21 16.345 3.461 3.603 1.00 0.00 O ATOM 340 NE2 GLN A 21 16.597 5.062 2.039 1.00 0.00 N ATOM 0 H GLN A 21 12.415 5.515 1.095 1.00 0.00 H new ATOM 0 HA GLN A 21 14.555 3.676 0.687 1.00 0.00 H new ATOM 0 HB2 GLN A 21 12.466 3.980 2.865 1.00 0.00 H new ATOM 0 HB3 GLN A 21 13.752 2.792 2.922 1.00 0.00 H new ATOM 0 HG2 GLN A 21 14.296 5.766 2.519 1.00 0.00 H new ATOM 0 HG3 GLN A 21 14.209 5.037 4.110 1.00 0.00 H new ATOM 0 HE21 GLN A 21 16.157 5.816 1.513 1.00 0.00 H new ATOM 0 HE22 GLN A 21 17.578 4.834 1.879 1.00 0.00 H new ATOM 347 N GLN A 22 11.467 2.616 0.365 1.00 0.00 N ATOM 348 CA GLN A 22 10.648 1.521 -0.124 1.00 0.00 C ATOM 349 C GLN A 22 11.154 1.050 -1.490 1.00 0.00 C ATOM 350 O GLN A 22 11.943 1.738 -2.135 1.00 0.00 O ATOM 351 CB GLN A 22 9.175 1.927 -0.196 1.00 0.00 C ATOM 352 CG GLN A 22 8.451 1.592 1.110 1.00 0.00 C ATOM 353 CD GLN A 22 9.217 2.134 2.317 1.00 0.00 C ATOM 354 OE1 GLN A 22 9.838 3.182 2.271 1.00 0.00 O ATOM 355 NE2 GLN A 22 9.139 1.363 3.398 1.00 0.00 N ATOM 0 H GLN A 22 10.948 3.457 0.617 1.00 0.00 H new ATOM 0 HA GLN A 22 10.728 0.691 0.578 1.00 0.00 H new ATOM 0 HB2 GLN A 22 9.098 2.996 -0.395 1.00 0.00 H new ATOM 0 HB3 GLN A 22 8.692 1.412 -1.026 1.00 0.00 H new ATOM 0 HG2 GLN A 22 7.447 2.016 1.092 1.00 0.00 H new ATOM 0 HG3 GLN A 22 8.339 0.512 1.201 1.00 0.00 H new ATOM 0 HE21 GLN A 22 8.601 0.497 3.369 1.00 0.00 H new ATOM 0 HE22 GLN A 22 9.617 1.638 4.256 1.00 0.00 H new ATOM 362 N ALA A 23 10.677 -0.120 -1.889 1.00 0.00 N ATOM 363 CA ALA A 23 11.071 -0.691 -3.167 1.00 0.00 C ATOM 364 C ALA A 23 12.489 -1.254 -3.053 1.00 0.00 C ATOM 365 O ALA A 23 12.709 -2.443 -3.284 1.00 0.00 O ATOM 366 CB ALA A 23 10.952 0.372 -4.261 1.00 0.00 C ATOM 0 H ALA A 23 10.022 -0.688 -1.351 1.00 0.00 H new ATOM 0 HA ALA A 23 10.410 -1.514 -3.440 1.00 0.00 H new ATOM 0 HB1 ALA A 23 11.248 -0.057 -5.219 1.00 0.00 H new ATOM 0 HB2 ALA A 23 9.920 0.718 -4.321 1.00 0.00 H new ATOM 0 HB3 ALA A 23 11.603 1.213 -4.024 1.00 0.00 H new ATOM 372 N GLU A 24 13.414 -0.375 -2.698 1.00 0.00 N ATOM 373 CA GLU A 24 14.804 -0.770 -2.551 1.00 0.00 C ATOM 374 C GLU A 24 15.039 -1.382 -1.169 1.00 0.00 C ATOM 375 O GLU A 24 16.177 -1.658 -0.793 1.00 0.00 O ATOM 376 CB GLU A 24 15.740 0.418 -2.789 1.00 0.00 C ATOM 377 CG GLU A 24 16.620 0.183 -4.019 1.00 0.00 C ATOM 378 CD GLU A 24 17.418 -1.116 -3.882 1.00 0.00 C ATOM 379 OE1 GLU A 24 18.249 -1.427 -4.749 1.00 0.00 O ATOM 0 H GLU A 24 13.228 0.610 -2.508 1.00 0.00 H new ATOM 0 HA GLU A 24 15.028 -1.525 -3.305 1.00 0.00 H new ATOM 0 HB2 GLU A 24 15.153 1.327 -2.925 1.00 0.00 H new ATOM 0 HB3 GLU A 24 16.368 0.572 -1.912 1.00 0.00 H new ATOM 0 HG2 GLU A 24 15.998 0.139 -4.913 1.00 0.00 H new ATOM 0 HG3 GLU A 24 17.304 1.022 -4.147 1.00 0.00 H new ATOM 386 N ASN A 25 13.944 -1.579 -0.450 1.00 0.00 N ATOM 387 CA ASN A 25 14.016 -2.156 0.882 1.00 0.00 C ATOM 388 C ASN A 25 12.984 -3.278 1.004 1.00 0.00 C ATOM 389 O ASN A 25 12.733 -3.779 2.099 1.00 0.00 O ATOM 390 CB ASN A 25 13.703 -1.108 1.952 1.00 0.00 C ATOM 391 CG ASN A 25 14.981 -0.642 2.653 1.00 0.00 C ATOM 392 OD1 ASN A 25 15.595 -1.361 3.423 1.00 0.00 O ATOM 393 ND2 ASN A 25 15.346 0.599 2.344 1.00 0.00 N ATOM 0 H ASN A 25 13.001 -1.349 -0.765 1.00 0.00 H new ATOM 0 HA ASN A 25 15.027 -2.535 1.032 1.00 0.00 H new ATOM 0 HB2 ASN A 25 13.203 -0.254 1.495 1.00 0.00 H new ATOM 0 HB3 ASN A 25 13.013 -1.526 2.685 1.00 0.00 H new ATOM 0 HD21 ASN A 25 16.186 1.002 2.760 1.00 0.00 H new ATOM 0 HD22 ASN A 25 14.786 1.148 1.691 1.00 0.00 H new ATOM 399 N ASN A 26 12.413 -3.640 -0.136 1.00 0.00 N ATOM 400 CA ASN A 26 11.414 -4.695 -0.170 1.00 0.00 C ATOM 401 C ASN A 26 12.043 -5.970 -0.737 1.00 0.00 C ATOM 402 O ASN A 26 11.727 -7.073 -0.294 1.00 0.00 O ATOM 403 CB ASN A 26 10.237 -4.310 -1.069 1.00 0.00 C ATOM 404 CG ASN A 26 8.962 -4.112 -0.246 1.00 0.00 C ATOM 405 OD1 ASN A 26 7.942 -4.742 -0.475 1.00 0.00 O ATOM 406 ND2 ASN A 26 9.076 -3.206 0.720 1.00 0.00 N ATOM 0 H ASN A 26 12.623 -3.222 -1.042 1.00 0.00 H new ATOM 0 HA ASN A 26 11.056 -4.852 0.847 1.00 0.00 H new ATOM 0 HB2 ASN A 26 10.472 -3.393 -1.609 1.00 0.00 H new ATOM 0 HB3 ASN A 26 10.075 -5.087 -1.816 1.00 0.00 H new ATOM 0 HD21 ASN A 26 8.280 -3.002 1.324 1.00 0.00 H new ATOM 0 HD22 ASN A 26 9.959 -2.715 0.857 1.00 0.00 H new ATOM 412 N LYS A 27 12.923 -5.775 -1.708 1.00 0.00 N ATOM 413 CA LYS A 27 13.600 -6.895 -2.340 1.00 0.00 C ATOM 414 C LYS A 27 13.976 -7.926 -1.273 1.00 0.00 C ATOM 415 O LYS A 27 13.861 -9.129 -1.499 1.00 0.00 O ATOM 416 CB LYS A 27 14.789 -6.405 -3.168 1.00 0.00 C ATOM 417 CG LYS A 27 15.625 -5.393 -2.383 1.00 0.00 C ATOM 418 CD LYS A 27 15.551 -4.006 -3.025 1.00 0.00 C ATOM 419 CE LYS A 27 16.330 -3.969 -4.341 1.00 0.00 C ATOM 420 NZ LYS A 27 16.844 -2.606 -4.601 1.00 0.00 N ATOM 0 H LYS A 27 13.183 -4.859 -2.073 1.00 0.00 H new ATOM 0 HA LYS A 27 12.935 -7.393 -3.045 1.00 0.00 H new ATOM 0 HB2 LYS A 27 15.412 -7.253 -3.453 1.00 0.00 H new ATOM 0 HB3 LYS A 27 14.431 -5.948 -4.090 1.00 0.00 H new ATOM 0 HG2 LYS A 27 15.268 -5.341 -1.354 1.00 0.00 H new ATOM 0 HG3 LYS A 27 16.662 -5.725 -2.344 1.00 0.00 H new ATOM 0 HD2 LYS A 27 14.510 -3.741 -3.207 1.00 0.00 H new ATOM 0 HD3 LYS A 27 15.954 -3.262 -2.338 1.00 0.00 H new ATOM 0 HE2 LYS A 27 17.159 -4.675 -4.299 1.00 0.00 H new ATOM 0 HE3 LYS A 27 15.685 -4.283 -5.161 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 16.283 -2.162 -5.356 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 16.771 -2.036 -3.734 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 17.840 -2.661 -4.896 1.00 0.00 H new ATOM 432 N LEU A 28 14.420 -7.415 -0.133 1.00 0.00 N ATOM 433 CA LEU A 28 14.815 -8.275 0.968 1.00 0.00 C ATOM 434 C LEU A 28 13.639 -9.175 1.354 1.00 0.00 C ATOM 435 O LEU A 28 13.788 -10.392 1.447 1.00 0.00 O ATOM 436 CB LEU A 28 15.359 -7.442 2.130 1.00 0.00 C ATOM 437 CG LEU A 28 16.292 -6.290 1.752 1.00 0.00 C ATOM 438 CD1 LEU A 28 17.129 -6.646 0.521 1.00 0.00 C ATOM 439 CD2 LEU A 28 15.507 -4.992 1.555 1.00 0.00 C ATOM 0 H LEU A 28 14.514 -6.416 0.051 1.00 0.00 H new ATOM 0 HA LEU A 28 15.632 -8.930 0.666 1.00 0.00 H new ATOM 0 HB2 LEU A 28 14.514 -7.032 2.684 1.00 0.00 H new ATOM 0 HB3 LEU A 28 15.892 -8.107 2.809 1.00 0.00 H new ATOM 0 HG LEU A 28 16.985 -6.125 2.577 1.00 0.00 H new ATOM 0 HD11 LEU A 28 17.784 -5.811 0.272 1.00 0.00 H new ATOM 0 HD12 LEU A 28 17.732 -7.529 0.734 1.00 0.00 H new ATOM 0 HD13 LEU A 28 16.468 -6.852 -0.321 1.00 0.00 H new ATOM 0 HD21 LEU A 28 16.193 -4.189 1.287 1.00 0.00 H new ATOM 0 HD22 LEU A 28 14.776 -5.126 0.757 1.00 0.00 H new ATOM 0 HD23 LEU A 28 14.991 -4.735 2.480 1.00 0.00 H new ATOM 450 N LEU A 29 12.495 -8.541 1.567 1.00 0.00 N ATOM 451 CA LEU A 29 11.294 -9.268 1.940 1.00 0.00 C ATOM 452 C LEU A 29 10.753 -10.012 0.717 1.00 0.00 C ATOM 453 O LEU A 29 10.078 -11.031 0.855 1.00 0.00 O ATOM 454 CB LEU A 29 10.277 -8.326 2.588 1.00 0.00 C ATOM 455 CG LEU A 29 9.288 -7.650 1.637 1.00 0.00 C ATOM 456 CD1 LEU A 29 8.078 -8.550 1.372 1.00 0.00 C ATOM 457 CD2 LEU A 29 8.874 -6.275 2.161 1.00 0.00 C ATOM 0 H LEU A 29 12.375 -7.531 1.488 1.00 0.00 H new ATOM 0 HA LEU A 29 11.522 -10.020 2.695 1.00 0.00 H new ATOM 0 HB2 LEU A 29 9.710 -8.890 3.329 1.00 0.00 H new ATOM 0 HB3 LEU A 29 10.822 -7.550 3.126 1.00 0.00 H new ATOM 0 HG LEU A 29 9.788 -7.493 0.682 1.00 0.00 H new ATOM 0 HD11 LEU A 29 7.391 -8.045 0.693 1.00 0.00 H new ATOM 0 HD12 LEU A 29 8.412 -9.485 0.922 1.00 0.00 H new ATOM 0 HD13 LEU A 29 7.569 -8.761 2.312 1.00 0.00 H new ATOM 0 HD21 LEU A 29 8.171 -5.817 1.465 1.00 0.00 H new ATOM 0 HD22 LEU A 29 8.400 -6.385 3.136 1.00 0.00 H new ATOM 0 HD23 LEU A 29 9.756 -5.641 2.255 1.00 0.00 H new ATOM 468 N LEU A 30 11.068 -9.471 -0.451 1.00 0.00 N ATOM 469 CA LEU A 30 10.621 -10.071 -1.697 1.00 0.00 C ATOM 470 C LEU A 30 11.403 -11.363 -1.945 1.00 0.00 C ATOM 471 O LEU A 30 10.849 -12.340 -2.449 1.00 0.00 O ATOM 472 CB LEU A 30 10.722 -9.063 -2.842 1.00 0.00 C ATOM 473 CG LEU A 30 11.550 -9.502 -4.052 1.00 0.00 C ATOM 474 CD1 LEU A 30 10.915 -10.713 -4.740 1.00 0.00 C ATOM 475 CD2 LEU A 30 11.763 -8.338 -5.022 1.00 0.00 C ATOM 0 H LEU A 30 11.627 -8.625 -0.561 1.00 0.00 H new ATOM 0 HA LEU A 30 9.567 -10.343 -1.633 1.00 0.00 H new ATOM 0 HB2 LEU A 30 9.714 -8.828 -3.183 1.00 0.00 H new ATOM 0 HB3 LEU A 30 11.149 -8.140 -2.450 1.00 0.00 H new ATOM 0 HG LEU A 30 12.534 -9.811 -3.699 1.00 0.00 H new ATOM 0 HD11 LEU A 30 11.523 -11.005 -5.597 1.00 0.00 H new ATOM 0 HD12 LEU A 30 10.858 -11.543 -4.036 1.00 0.00 H new ATOM 0 HD13 LEU A 30 9.912 -10.455 -5.078 1.00 0.00 H new ATOM 0 HD21 LEU A 30 12.354 -8.677 -5.873 1.00 0.00 H new ATOM 0 HD22 LEU A 30 10.797 -7.975 -5.373 1.00 0.00 H new ATOM 0 HD23 LEU A 30 12.290 -7.531 -4.512 1.00 0.00 H new ATOM 486 N ASP A 31 12.675 -11.327 -1.578 1.00 0.00 N ATOM 487 CA ASP A 31 13.537 -12.485 -1.754 1.00 0.00 C ATOM 488 C ASP A 31 12.846 -13.723 -1.182 1.00 0.00 C ATOM 489 O ASP A 31 12.733 -14.743 -1.859 1.00 0.00 O ATOM 490 CB ASP A 31 14.864 -12.300 -1.015 1.00 0.00 C ATOM 491 CG ASP A 31 15.986 -13.241 -1.456 1.00 0.00 C ATOM 492 OD1 ASP A 31 15.653 -14.259 -2.100 1.00 0.00 O ATOM 493 OD2 ASP A 31 17.153 -12.920 -1.141 1.00 0.00 O ATOM 0 H ASP A 31 13.130 -10.516 -1.160 1.00 0.00 H new ATOM 0 HA ASP A 31 13.730 -12.602 -2.820 1.00 0.00 H new ATOM 0 HB2 ASP A 31 15.198 -11.271 -1.151 1.00 0.00 H new ATOM 0 HB3 ASP A 31 14.691 -12.440 0.052 1.00 0.00 H new HETATM 497 N 2ML A 32 12.399 -13.593 0.059 1.00 0.00 N HETATM 498 CA 2ML A 32 11.722 -14.689 0.730 1.00 0.00 C HETATM 499 CB1 2ML A 32 11.370 -14.302 2.168 1.00 0.00 C HETATM 500 CB2 2ML A 32 12.710 -15.865 0.804 1.00 0.00 C HETATM 501 CG 2ML A 32 12.549 -13.942 3.074 1.00 0.00 C HETATM 502 CD1 2ML A 32 12.228 -12.718 3.932 1.00 0.00 C HETATM 503 CD2 2ML A 32 12.976 -15.142 3.922 1.00 0.00 C HETATM 504 C 2ML A 32 10.514 -15.122 -0.104 1.00 0.00 C HETATM 505 O 2ML A 32 10.337 -16.308 -0.375 1.00 0.00 O HETATM 0 HD23 2ML A 32 12.141 -15.462 4.546 1.00 0.00 H new HETATM 0 HD22 2ML A 32 13.276 -15.961 3.268 1.00 0.00 H new HETATM 0 HD21 2ML A 32 13.816 -14.859 4.557 1.00 0.00 H new HETATM 0 HD13 2ML A 32 12.012 -11.867 3.286 1.00 0.00 H new HETATM 0 HD12 2ML A 32 11.360 -12.929 4.556 1.00 0.00 H new HETATM 0 HD11 2ML A 32 13.083 -12.484 4.566 1.00 0.00 H new HETATM 0 HB23 2ML A 32 13.003 -16.158 -0.204 1.00 0.00 H new HETATM 0 HB22 2ML A 32 13.594 -15.563 1.365 1.00 0.00 H new HETATM 0 HB21 2ML A 32 12.234 -16.709 1.304 1.00 0.00 H new HETATM 0 HB12 2ML A 32 10.688 -13.452 2.138 1.00 0.00 H new HETATM 0 HB11 2ML A 32 10.827 -15.130 2.624 1.00 0.00 H new HETATM 0 HG 2ML A 32 13.397 -13.677 2.442 1.00 0.00 H new HETATM 0 H2 2ML A 32 12.574 -12.720 0.557 1.00 0.00 H new ATOM 519 N ILE A 33 9.714 -14.136 -0.485 1.00 0.00 N ATOM 520 CA ILE A 33 8.529 -14.402 -1.282 1.00 0.00 C ATOM 521 C ILE A 33 8.943 -15.042 -2.608 1.00 0.00 C ATOM 522 O ILE A 33 8.699 -16.227 -2.833 1.00 0.00 O ATOM 523 CB ILE A 33 7.697 -13.128 -1.447 1.00 0.00 C ATOM 524 CG1 ILE A 33 7.232 -12.598 -0.089 1.00 0.00 C ATOM 525 CG2 ILE A 33 6.527 -13.357 -2.406 1.00 0.00 C ATOM 526 CD1 ILE A 33 6.512 -11.256 -0.242 1.00 0.00 C ATOM 0 H ILE A 33 9.863 -13.153 -0.257 1.00 0.00 H new ATOM 0 HA ILE A 33 7.881 -15.115 -0.773 1.00 0.00 H new ATOM 0 HB ILE A 33 8.331 -12.361 -1.892 1.00 0.00 H new ATOM 0 HG12 ILE A 33 6.565 -13.322 0.379 1.00 0.00 H new ATOM 0 HG13 ILE A 33 8.090 -12.481 0.573 1.00 0.00 H new ATOM 0 HG21 ILE A 33 5.952 -12.436 -2.505 1.00 0.00 H new ATOM 0 HG22 ILE A 33 6.910 -13.653 -3.383 1.00 0.00 H new ATOM 0 HG23 ILE A 33 5.884 -14.145 -2.014 1.00 0.00 H new ATOM 0 HD11 ILE A 33 6.192 -10.901 0.738 1.00 0.00 H new ATOM 0 HD12 ILE A 33 7.190 -10.528 -0.688 1.00 0.00 H new ATOM 0 HD13 ILE A 33 5.641 -11.382 -0.885 1.00 0.00 H new HETATM 537 N NH2 A 34 9.561 -14.230 -3.453 1.00 0.00 N TER 540 NH2 A 34