USER MOD reduce.3.24.130724 H: found=0, std=0, add=304, rem=0, adj=7 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+ -161:sc= -0.0299 (180deg=-0.477) USER MOD Single : A 3 SER OG : rot 180:sc= -0.332 USER MOD Single : A 5 HIS : no HE2:sc= 0.00615 X(o=0.0061,f=-0.33) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ -130:sc= -0.387 (180deg=-1.33!) USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ -141:sc= 0.197 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= -0.196 X(o=-0.2,f=-0.23) USER MOD Single : A 22 GLN : amide:sc= -0.215 K(o=-0.21,f=-1.4) USER MOD Single : A 25 ASN : amide:sc=-0.00152 X(o=-0.0015,f=-0.017) USER MOD Single : A 26 ASN :FLIP amide:sc= -0.0917 F(o=-1,f=-0.092) USER MOD Single : A 27 LYS NZ :NH3+ 140:sc= -21.3! (180deg=-23.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -11.632 12.798 -7.074 1.00 0.00 N ATOM 2 CA ASP A 1 -12.852 13.306 -7.677 1.00 0.00 C ATOM 3 C ASP A 1 -14.049 12.906 -6.809 1.00 0.00 C ATOM 4 O ASP A 1 -15.028 13.645 -6.718 1.00 0.00 O ATOM 5 CB ASP A 1 -13.065 12.717 -9.073 1.00 0.00 C ATOM 6 CG ASP A 1 -12.974 13.724 -10.220 1.00 0.00 C ATOM 7 OD1 ASP A 1 -12.972 14.936 -9.913 1.00 0.00 O ATOM 8 OD2 ASP A 1 -12.907 13.260 -11.380 1.00 0.00 O ATOM 0 H1 ASP A 1 -10.815 13.317 -7.454 1.00 0.00 H new ATOM 0 H2 ASP A 1 -11.675 12.927 -6.043 1.00 0.00 H new ATOM 0 H3 ASP A 1 -11.532 11.786 -7.293 1.00 0.00 H new ATOM 0 HA ASP A 1 -12.764 14.390 -7.753 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -12.325 11.934 -9.237 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -14.045 12.241 -9.104 1.00 0.00 H new ATOM 12 N LEU A 2 -13.929 11.739 -6.194 1.00 0.00 N ATOM 13 CA LEU A 2 -14.988 11.233 -5.338 1.00 0.00 C ATOM 14 C LEU A 2 -14.532 9.924 -4.690 1.00 0.00 C ATOM 15 O LEU A 2 -15.327 9.000 -4.523 1.00 0.00 O ATOM 16 CB LEU A 2 -16.297 11.109 -6.119 1.00 0.00 C ATOM 17 CG LEU A 2 -16.282 10.138 -7.303 1.00 0.00 C ATOM 18 CD1 LEU A 2 -17.013 8.840 -6.955 1.00 0.00 C ATOM 19 CD2 LEU A 2 -16.852 10.799 -8.560 1.00 0.00 C ATOM 0 H LEU A 2 -13.115 11.129 -6.271 1.00 0.00 H new ATOM 0 HA LEU A 2 -15.192 11.936 -4.530 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -17.081 10.797 -5.429 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -16.572 12.097 -6.488 1.00 0.00 H new ATOM 0 HG LEU A 2 -15.246 9.876 -7.519 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -16.988 8.167 -7.812 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -16.524 8.363 -6.106 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -18.049 9.063 -6.699 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -16.830 10.089 -9.386 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -17.881 11.108 -8.374 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -16.252 11.672 -8.816 1.00 0.00 H new ATOM 30 N SER A 3 -13.254 9.886 -4.342 1.00 0.00 N ATOM 31 CA SER A 3 -12.684 8.705 -3.716 1.00 0.00 C ATOM 32 C SER A 3 -11.225 8.969 -3.335 1.00 0.00 C ATOM 33 O SER A 3 -10.789 8.601 -2.246 1.00 0.00 O ATOM 34 CB SER A 3 -12.779 7.492 -4.641 1.00 0.00 C ATOM 35 OG SER A 3 -12.973 6.280 -3.915 1.00 0.00 O ATOM 0 H SER A 3 -12.597 10.654 -4.482 1.00 0.00 H new ATOM 0 HA SER A 3 -13.255 8.486 -2.814 1.00 0.00 H new ATOM 0 HB2 SER A 3 -13.604 7.632 -5.339 1.00 0.00 H new ATOM 0 HB3 SER A 3 -11.868 7.417 -5.235 1.00 0.00 H new ATOM 0 HG SER A 3 -13.030 5.529 -4.542 1.00 0.00 H new HETATM 40 N DPN A 4 -10.512 9.604 -4.254 1.00 0.00 N HETATM 41 CA DPN A 4 -9.112 9.921 -4.028 1.00 0.00 C HETATM 42 C DPN A 4 -8.939 10.767 -2.765 1.00 0.00 C HETATM 43 O DPN A 4 -8.125 10.440 -1.901 1.00 0.00 O HETATM 44 CB DPN A 4 -8.377 8.591 -3.841 1.00 0.00 C HETATM 45 CG DPN A 4 -8.491 7.644 -5.038 1.00 0.00 C HETATM 46 CD1 DPN A 4 -7.580 7.711 -6.046 1.00 0.00 C HETATM 47 CD2 DPN A 4 -9.501 6.736 -5.093 1.00 0.00 C HETATM 48 CE1 DPN A 4 -7.685 6.832 -7.157 1.00 0.00 C HETATM 49 CE2 DPN A 4 -9.606 5.858 -6.204 1.00 0.00 C HETATM 50 CZ DPN A 4 -8.696 5.925 -7.213 1.00 0.00 C HETATM 0 HZ DPN A 4 -8.778 5.252 -8.066 1.00 0.00 H new HETATM 0 HE2 DPN A 4 -10.416 5.130 -6.248 1.00 0.00 H new HETATM 0 HE1 DPN A 4 -6.955 6.885 -7.965 1.00 0.00 H new HETATM 0 HD2 DPN A 4 -10.230 6.682 -4.285 1.00 0.00 H new HETATM 0 HD1 DPN A 4 -6.770 8.439 -6.001 1.00 0.00 H new HETATM 0 HB3 DPN A 4 -7.323 8.794 -3.650 1.00 0.00 H new HETATM 0 HB2 DPN A 4 -8.771 8.091 -2.956 1.00 0.00 H new HETATM 0 HA DPN A 4 -8.718 10.489 -4.871 1.00 0.00 H new ATOM 60 N HIS A 5 -9.715 11.838 -2.698 1.00 0.00 N ATOM 61 CA HIS A 5 -9.658 12.734 -1.555 1.00 0.00 C ATOM 62 C HIS A 5 -9.927 11.946 -0.272 1.00 0.00 C ATOM 63 O HIS A 5 -9.529 12.367 0.813 1.00 0.00 O ATOM 64 CB HIS A 5 -10.615 13.913 -1.741 1.00 0.00 C ATOM 65 CG HIS A 5 -10.253 15.132 -0.927 1.00 0.00 C ATOM 66 ND1 HIS A 5 -10.360 15.172 0.452 1.00 0.00 N ATOM 67 CD2 HIS A 5 -9.784 16.353 -1.312 1.00 0.00 C ATOM 68 CE1 HIS A 5 -9.970 16.369 0.867 1.00 0.00 C ATOM 69 NE2 HIS A 5 -9.614 17.100 -0.228 1.00 0.00 N ATOM 0 H HIS A 5 -10.387 12.106 -3.417 1.00 0.00 H new ATOM 0 HA HIS A 5 -8.659 13.163 -1.473 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -10.637 14.187 -2.796 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -11.623 13.596 -1.473 1.00 0.00 H new ATOM 0 HD1 HIS A 5 -10.684 14.410 1.048 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -9.584 16.661 -2.328 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -9.939 16.706 1.893 1.00 0.00 H new HETATM 77 N 2ML A 6 -10.602 10.818 -0.438 1.00 0.00 N HETATM 78 CA 2ML A 6 -10.929 9.968 0.694 1.00 0.00 C HETATM 79 CB1 2ML A 6 -12.068 9.012 0.334 1.00 0.00 C HETATM 80 CB2 2ML A 6 -11.439 10.881 1.824 1.00 0.00 C HETATM 81 CG 2ML A 6 -11.668 7.557 0.083 1.00 0.00 C HETATM 82 CD1 2ML A 6 -11.640 6.761 1.390 1.00 0.00 C HETATM 83 CD2 2ML A 6 -12.579 6.910 -0.962 1.00 0.00 C HETATM 84 C 2ML A 6 -9.662 9.261 1.179 1.00 0.00 C HETATM 85 O 2ML A 6 -9.683 8.574 2.199 1.00 0.00 O HETATM 0 HD23 2ML A 6 -13.610 6.933 -0.610 1.00 0.00 H new HETATM 0 HD22 2ML A 6 -12.504 7.460 -1.900 1.00 0.00 H new HETATM 0 HD21 2ML A 6 -12.273 5.876 -1.122 1.00 0.00 H new HETATM 0 HD13 2ML A 6 -10.918 7.208 2.073 1.00 0.00 H new HETATM 0 HD12 2ML A 6 -12.630 6.777 1.847 1.00 0.00 H new HETATM 0 HD11 2ML A 6 -11.353 5.730 1.182 1.00 0.00 H new HETATM 0 HB23 2ML A 6 -10.660 11.594 2.095 1.00 0.00 H new HETATM 0 HB22 2ML A 6 -12.323 11.421 1.485 1.00 0.00 H new HETATM 0 HB21 2ML A 6 -11.695 10.275 2.693 1.00 0.00 H new HETATM 0 HB12 2ML A 6 -12.802 9.033 1.140 1.00 0.00 H new HETATM 0 HB11 2ML A 6 -12.565 9.391 -0.559 1.00 0.00 H new HETATM 0 HG 2ML A 6 -10.656 7.547 -0.321 1.00 0.00 H new HETATM 0 H2 2ML A 6 -11.115 10.720 -1.314 1.00 0.00 H new ATOM 99 N LEU A 7 -8.589 9.453 0.425 1.00 0.00 N ATOM 100 CA LEU A 7 -7.316 8.841 0.765 1.00 0.00 C ATOM 101 C LEU A 7 -6.196 9.540 -0.009 1.00 0.00 C ATOM 102 O LEU A 7 -5.339 8.883 -0.595 1.00 0.00 O ATOM 103 CB LEU A 7 -7.370 7.329 0.536 1.00 0.00 C ATOM 104 CG LEU A 7 -7.355 6.871 -0.923 1.00 0.00 C ATOM 105 CD1 LEU A 7 -6.065 6.115 -1.247 1.00 0.00 C ATOM 106 CD2 LEU A 7 -8.600 6.045 -1.252 1.00 0.00 C ATOM 0 H LEU A 7 -8.575 10.024 -0.420 1.00 0.00 H new ATOM 0 HA LEU A 7 -7.102 8.972 1.826 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -6.522 6.874 1.048 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -8.273 6.942 1.008 1.00 0.00 H new ATOM 0 HG LEU A 7 -7.379 7.756 -1.558 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -6.080 5.800 -2.291 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -5.208 6.767 -1.077 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -5.986 5.238 -0.605 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -8.564 5.732 -2.296 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -8.633 5.165 -0.610 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -9.492 6.649 -1.085 1.00 0.00 H new ATOM 117 N ARG A 8 -6.242 10.865 0.016 1.00 0.00 N ATOM 118 CA ARG A 8 -5.242 11.660 -0.674 1.00 0.00 C ATOM 119 C ARG A 8 -4.237 12.236 0.325 1.00 0.00 C ATOM 120 O ARG A 8 -3.043 12.307 0.040 1.00 0.00 O ATOM 121 CB ARG A 8 -5.891 12.807 -1.452 1.00 0.00 C ATOM 122 CG ARG A 8 -6.343 12.342 -2.838 1.00 0.00 C ATOM 123 CD ARG A 8 -5.505 12.998 -3.937 1.00 0.00 C ATOM 124 NE ARG A 8 -6.145 14.256 -4.381 1.00 0.00 N ATOM 125 CZ ARG A 8 -5.660 15.047 -5.347 1.00 0.00 C ATOM 126 NH1 ARG A 8 -4.524 14.714 -5.976 1.00 0.00 N ATOM 127 NH2 ARG A 8 -6.308 16.169 -5.684 1.00 0.00 N ATOM 0 H ARG A 8 -6.956 11.406 0.503 1.00 0.00 H new ATOM 0 HA ARG A 8 -4.726 11.005 -1.376 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.747 13.190 -0.896 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -5.183 13.629 -1.553 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -6.256 11.258 -2.908 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -7.395 12.587 -2.983 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -4.501 13.203 -3.566 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -5.400 12.316 -4.781 1.00 0.00 H new ATOM 0 HE ARG A 8 -7.011 14.539 -3.922 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -4.030 13.859 -5.719 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -4.153 15.315 -6.712 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -7.172 16.422 -5.205 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -5.938 16.770 -6.420 1.00 0.00 H new ATOM 138 N LYS A 9 -4.758 12.632 1.477 1.00 0.00 N ATOM 139 CA LYS A 9 -3.922 13.199 2.521 1.00 0.00 C ATOM 140 C LYS A 9 -3.114 12.081 3.185 1.00 0.00 C ATOM 141 O LYS A 9 -1.965 12.289 3.573 1.00 0.00 O ATOM 142 CB LYS A 9 -4.768 14.013 3.503 1.00 0.00 C ATOM 143 CG LYS A 9 -4.216 13.900 4.926 1.00 0.00 C ATOM 144 CD LYS A 9 -4.862 12.732 5.674 1.00 0.00 C ATOM 145 CE LYS A 9 -4.065 12.379 6.931 1.00 0.00 C ATOM 146 NZ LYS A 9 -4.275 13.400 7.982 1.00 0.00 N ATOM 0 H LYS A 9 -5.749 12.571 1.710 1.00 0.00 H new ATOM 0 HA LYS A 9 -3.206 13.902 2.095 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -4.782 15.059 3.196 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -5.799 13.660 3.480 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -3.136 13.761 4.891 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.400 14.829 5.466 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -5.884 12.992 5.948 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -4.919 11.863 5.019 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -4.372 11.400 7.300 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -3.004 12.311 6.689 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -3.727 13.145 8.828 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -3.961 14.328 7.633 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -5.285 13.446 8.225 1.00 0.00 H new HETATM 156 N NLE A 10 -3.745 10.923 3.295 1.00 0.00 N HETATM 157 CA NLE A 10 -3.099 9.773 3.904 1.00 0.00 C HETATM 158 C NLE A 10 -1.781 9.449 3.201 1.00 0.00 C HETATM 159 O NLE A 10 -0.740 9.340 3.847 1.00 0.00 O HETATM 160 CB NLE A 10 -4.037 8.555 3.835 1.00 0.00 C HETATM 161 CG NLE A 10 -3.769 7.635 5.040 1.00 0.00 C HETATM 162 CD NLE A 10 -3.281 6.265 4.537 1.00 0.00 C HETATM 163 CE NLE A 10 -2.148 5.760 5.449 1.00 0.00 C HETATM 0 HG3 NLE A 10 -3.021 8.082 5.694 1.00 0.00 H new HETATM 0 HG2 NLE A 10 -4.678 7.516 5.630 1.00 0.00 H new HETATM 0 HE3 NLE A 10 -1.321 6.470 5.430 1.00 0.00 H new HETATM 0 HE2 NLE A 10 -2.519 5.662 6.469 1.00 0.00 H new HETATM 0 HE1 NLE A 10 -1.801 4.790 5.094 1.00 0.00 H new HETATM 0 HD3 NLE A 10 -4.105 5.552 4.533 1.00 0.00 H new HETATM 0 HD2 NLE A 10 -2.926 6.348 3.510 1.00 0.00 H new HETATM 0 HB3 NLE A 10 -5.077 8.882 3.837 1.00 0.00 H new HETATM 0 HB2 NLE A 10 -3.876 8.010 2.905 1.00 0.00 H new HETATM 0 HA NLE A 10 -2.883 10.012 4.945 1.00 0.00 H new ATOM 175 N ILE A 11 -1.868 9.304 1.887 1.00 0.00 N ATOM 176 CA ILE A 11 -0.693 8.993 1.090 1.00 0.00 C ATOM 177 C ILE A 11 0.302 10.152 1.184 1.00 0.00 C ATOM 178 O ILE A 11 0.848 10.420 2.253 1.00 0.00 O ATOM 179 CB ILE A 11 -1.096 8.645 -0.345 1.00 0.00 C ATOM 180 CG1 ILE A 11 -2.142 7.527 -0.365 1.00 0.00 C ATOM 181 CG2 ILE A 11 0.130 8.296 -1.191 1.00 0.00 C ATOM 182 CD1 ILE A 11 -2.951 7.556 -1.662 1.00 0.00 C ATOM 0 H ILE A 11 -2.733 9.396 1.354 1.00 0.00 H new ATOM 0 HA ILE A 11 -0.191 8.108 1.480 1.00 0.00 H new ATOM 0 HB ILE A 11 -1.556 9.526 -0.793 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.648 6.561 -0.262 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -2.812 7.636 0.488 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -0.185 8.053 -2.206 1.00 0.00 H new ATOM 0 HG22 ILE A 11 0.809 9.148 -1.216 1.00 0.00 H new ATOM 0 HG23 ILE A 11 0.641 7.438 -0.754 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -3.687 6.752 -1.650 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -3.463 8.514 -1.750 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -2.281 7.423 -2.512 1.00 0.00 H new ATOM 193 N GLU A 12 0.508 10.807 0.051 1.00 0.00 N ATOM 194 CA GLU A 12 1.429 11.929 -0.008 1.00 0.00 C ATOM 195 C GLU A 12 2.539 11.761 1.032 1.00 0.00 C ATOM 196 O GLU A 12 3.541 11.096 0.772 1.00 0.00 O ATOM 197 CB GLU A 12 0.689 13.255 0.190 1.00 0.00 C ATOM 198 CG GLU A 12 0.010 13.702 -1.105 1.00 0.00 C ATOM 199 CD GLU A 12 0.095 15.220 -1.275 1.00 0.00 C ATOM 200 OE1 GLU A 12 -0.258 15.921 -0.301 1.00 0.00 O ATOM 201 OE2 GLU A 12 0.513 15.646 -2.373 1.00 0.00 O ATOM 0 H GLU A 12 0.053 10.582 -0.834 1.00 0.00 H new ATOM 0 HA GLU A 12 1.885 11.948 -0.998 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -0.057 13.145 0.977 1.00 0.00 H new ATOM 0 HB3 GLU A 12 1.390 14.021 0.520 1.00 0.00 H new ATOM 0 HG2 GLU A 12 0.482 13.211 -1.956 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -1.035 13.392 -1.098 1.00 0.00 H new ATOM 206 N ILE A 13 2.323 12.374 2.186 1.00 0.00 N ATOM 207 CA ILE A 13 3.293 12.300 3.265 1.00 0.00 C ATOM 208 C ILE A 13 3.892 10.893 3.311 1.00 0.00 C ATOM 209 O ILE A 13 5.074 10.708 3.025 1.00 0.00 O ATOM 210 CB ILE A 13 2.660 12.743 4.586 1.00 0.00 C ATOM 211 CG1 ILE A 13 2.557 14.267 4.662 1.00 0.00 C ATOM 212 CG2 ILE A 13 3.418 12.159 5.780 1.00 0.00 C ATOM 213 CD1 ILE A 13 3.944 14.907 4.749 1.00 0.00 C ATOM 0 H ILE A 13 1.491 12.924 2.398 1.00 0.00 H new ATOM 0 HA ILE A 13 4.116 12.991 3.085 1.00 0.00 H new ATOM 0 HB ILE A 13 1.644 12.350 4.626 1.00 0.00 H new ATOM 0 HG12 ILE A 13 2.033 14.644 3.784 1.00 0.00 H new ATOM 0 HG13 ILE A 13 1.966 14.552 5.532 1.00 0.00 H new ATOM 0 HG21 ILE A 13 2.948 12.489 6.706 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.394 11.070 5.729 1.00 0.00 H new ATOM 0 HG23 ILE A 13 4.453 12.501 5.757 1.00 0.00 H new ATOM 0 HD11 ILE A 13 3.842 15.991 4.802 1.00 0.00 H new ATOM 0 HD12 ILE A 13 4.456 14.547 5.641 1.00 0.00 H new ATOM 0 HD13 ILE A 13 4.524 14.640 3.866 1.00 0.00 H new ATOM 224 N GLU A 14 3.050 9.938 3.675 1.00 0.00 N ATOM 225 CA GLU A 14 3.480 8.552 3.762 1.00 0.00 C ATOM 226 C GLU A 14 4.414 8.213 2.598 1.00 0.00 C ATOM 227 O GLU A 14 5.448 7.577 2.793 1.00 0.00 O ATOM 228 CB GLU A 14 2.279 7.605 3.797 1.00 0.00 C ATOM 229 CG GLU A 14 1.822 7.352 5.235 1.00 0.00 C ATOM 230 CD GLU A 14 1.889 5.862 5.577 1.00 0.00 C ATOM 231 OE1 GLU A 14 3.026 5.365 5.724 1.00 0.00 O ATOM 232 OE2 GLU A 14 0.802 5.256 5.685 1.00 0.00 O ATOM 0 H GLU A 14 2.071 10.096 3.913 1.00 0.00 H new ATOM 0 HA GLU A 14 4.030 8.420 4.694 1.00 0.00 H new ATOM 0 HB2 GLU A 14 1.458 8.032 3.220 1.00 0.00 H new ATOM 0 HB3 GLU A 14 2.543 6.659 3.324 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.450 7.916 5.925 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.802 7.713 5.365 1.00 0.00 H new ATOM 237 N LYS A 15 4.014 8.653 1.413 1.00 0.00 N ATOM 238 CA LYS A 15 4.802 8.402 0.219 1.00 0.00 C ATOM 239 C LYS A 15 6.103 9.203 0.295 1.00 0.00 C ATOM 240 O LYS A 15 7.191 8.634 0.216 1.00 0.00 O ATOM 241 CB LYS A 15 3.976 8.690 -1.037 1.00 0.00 C ATOM 242 CG LYS A 15 3.671 7.399 -1.800 1.00 0.00 C ATOM 243 CD LYS A 15 2.810 6.455 -0.957 1.00 0.00 C ATOM 244 CE LYS A 15 1.887 5.617 -1.845 1.00 0.00 C ATOM 245 NZ LYS A 15 0.815 4.995 -1.036 1.00 0.00 N ATOM 0 H LYS A 15 3.156 9.181 1.255 1.00 0.00 H new ATOM 0 HA LYS A 15 5.078 7.349 0.158 1.00 0.00 H new ATOM 0 HB2 LYS A 15 3.044 9.181 -0.759 1.00 0.00 H new ATOM 0 HB3 LYS A 15 4.519 9.379 -1.684 1.00 0.00 H new ATOM 0 HG2 LYS A 15 3.154 7.635 -2.730 1.00 0.00 H new ATOM 0 HG3 LYS A 15 4.603 6.903 -2.070 1.00 0.00 H new ATOM 0 HD2 LYS A 15 3.452 5.798 -0.370 1.00 0.00 H new ATOM 0 HD3 LYS A 15 2.215 7.033 -0.250 1.00 0.00 H new ATOM 0 HE2 LYS A 15 1.448 6.246 -2.619 1.00 0.00 H new ATOM 0 HE3 LYS A 15 2.464 4.843 -2.352 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 0.764 3.979 -1.250 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 1.023 5.126 -0.025 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -0.096 5.443 -1.263 1.00 0.00 H new ATOM 255 N GLN A 16 5.949 10.510 0.447 1.00 0.00 N ATOM 256 CA GLN A 16 7.099 11.394 0.534 1.00 0.00 C ATOM 257 C GLN A 16 8.160 10.794 1.458 1.00 0.00 C ATOM 258 O GLN A 16 9.309 10.613 1.056 1.00 0.00 O ATOM 259 CB GLN A 16 6.684 12.788 1.007 1.00 0.00 C ATOM 260 CG GLN A 16 6.677 13.783 -0.155 1.00 0.00 C ATOM 261 CD GLN A 16 5.249 14.050 -0.640 1.00 0.00 C ATOM 262 OE1 GLN A 16 4.516 14.849 -0.081 1.00 0.00 O ATOM 263 NE2 GLN A 16 4.899 13.337 -1.706 1.00 0.00 N ATOM 0 H GLN A 16 5.045 10.978 0.512 1.00 0.00 H new ATOM 0 HA GLN A 16 7.530 11.498 -0.462 1.00 0.00 H new ATOM 0 HB2 GLN A 16 5.692 12.743 1.457 1.00 0.00 H new ATOM 0 HB3 GLN A 16 7.370 13.132 1.781 1.00 0.00 H new ATOM 0 HG2 GLN A 16 7.139 14.719 0.160 1.00 0.00 H new ATOM 0 HG3 GLN A 16 7.277 13.392 -0.977 1.00 0.00 H new ATOM 0 HE21 GLN A 16 5.563 12.686 -2.124 1.00 0.00 H new ATOM 0 HE22 GLN A 16 3.966 13.441 -2.106 1.00 0.00 H new ATOM 270 N GLU A 17 7.739 10.503 2.680 1.00 0.00 N ATOM 271 CA GLU A 17 8.639 9.928 3.665 1.00 0.00 C ATOM 272 C GLU A 17 9.107 8.543 3.211 1.00 0.00 C ATOM 273 O GLU A 17 10.304 8.261 3.204 1.00 0.00 O ATOM 274 CB GLU A 17 7.974 9.858 5.040 1.00 0.00 C ATOM 275 CG GLU A 17 8.767 10.660 6.074 1.00 0.00 C ATOM 276 CD GLU A 17 9.632 9.739 6.937 1.00 0.00 C ATOM 277 OE1 GLU A 17 9.038 8.882 7.626 1.00 0.00 O ATOM 278 OE2 GLU A 17 10.869 9.912 6.888 1.00 0.00 O ATOM 0 H GLU A 17 6.786 10.655 3.011 1.00 0.00 H new ATOM 0 HA GLU A 17 9.512 10.575 3.753 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.957 10.245 4.976 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.900 8.819 5.360 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.399 11.389 5.567 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.081 11.220 6.709 1.00 0.00 H new ATOM 283 N LYS A 18 8.139 7.718 2.843 1.00 0.00 N ATOM 284 CA LYS A 18 8.437 6.370 2.388 1.00 0.00 C ATOM 285 C LYS A 18 8.971 6.426 0.956 1.00 0.00 C ATOM 286 O LYS A 18 9.613 7.399 0.566 1.00 0.00 O ATOM 287 CB LYS A 18 7.215 5.465 2.555 1.00 0.00 C ATOM 288 CG LYS A 18 6.634 5.584 3.965 1.00 0.00 C ATOM 289 CD LYS A 18 6.998 4.362 4.813 1.00 0.00 C ATOM 290 CE LYS A 18 5.765 3.500 5.089 1.00 0.00 C ATOM 291 NZ LYS A 18 5.373 3.598 6.513 1.00 0.00 N ATOM 0 H LYS A 18 7.147 7.956 2.850 1.00 0.00 H new ATOM 0 HA LYS A 18 9.219 5.925 3.003 1.00 0.00 H new ATOM 0 HB2 LYS A 18 6.456 5.734 1.821 1.00 0.00 H new ATOM 0 HB3 LYS A 18 7.495 4.430 2.359 1.00 0.00 H new ATOM 0 HG2 LYS A 18 7.011 6.488 4.443 1.00 0.00 H new ATOM 0 HG3 LYS A 18 5.550 5.682 3.908 1.00 0.00 H new ATOM 0 HD2 LYS A 18 7.753 3.769 4.297 1.00 0.00 H new ATOM 0 HD3 LYS A 18 7.438 4.687 5.756 1.00 0.00 H new ATOM 0 HE2 LYS A 18 4.939 3.823 4.455 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.976 2.461 4.834 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 5.066 2.665 6.854 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 6.186 3.921 7.075 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 4.591 4.277 6.612 1.00 0.00 H new ATOM 301 N GLU A 19 8.684 5.369 0.210 1.00 0.00 N ATOM 302 CA GLU A 19 9.125 5.285 -1.172 1.00 0.00 C ATOM 303 C GLU A 19 10.652 5.199 -1.237 1.00 0.00 C ATOM 304 O GLU A 19 11.205 4.145 -1.547 1.00 0.00 O ATOM 305 CB GLU A 19 8.608 6.473 -1.985 1.00 0.00 C ATOM 306 CG GLU A 19 7.081 6.455 -2.072 1.00 0.00 C ATOM 307 CD GLU A 19 6.600 7.062 -3.392 1.00 0.00 C ATOM 308 OE1 GLU A 19 7.150 8.121 -3.764 1.00 0.00 O ATOM 309 OE2 GLU A 19 5.692 6.454 -3.999 1.00 0.00 O ATOM 0 H GLU A 19 8.151 4.563 0.537 1.00 0.00 H new ATOM 0 HA GLU A 19 8.710 4.378 -1.611 1.00 0.00 H new ATOM 0 HB2 GLU A 19 8.939 7.404 -1.525 1.00 0.00 H new ATOM 0 HB3 GLU A 19 9.033 6.444 -2.988 1.00 0.00 H new ATOM 0 HG2 GLU A 19 6.720 5.430 -1.986 1.00 0.00 H new ATOM 0 HG3 GLU A 19 6.659 7.013 -1.236 1.00 0.00 H new ATOM 314 N LYS A 20 11.289 6.322 -0.937 1.00 0.00 N ATOM 315 CA LYS A 20 12.741 6.386 -0.957 1.00 0.00 C ATOM 316 C LYS A 20 13.312 5.098 -0.362 1.00 0.00 C ATOM 317 O LYS A 20 13.971 4.328 -1.059 1.00 0.00 O ATOM 318 CB LYS A 20 13.230 7.657 -0.259 1.00 0.00 C ATOM 319 CG LYS A 20 13.396 8.803 -1.259 1.00 0.00 C ATOM 320 CD LYS A 20 12.094 9.062 -2.018 1.00 0.00 C ATOM 321 CE LYS A 20 12.339 9.944 -3.243 1.00 0.00 C ATOM 322 NZ LYS A 20 11.179 10.831 -3.485 1.00 0.00 N ATOM 0 H LYS A 20 10.827 7.194 -0.679 1.00 0.00 H new ATOM 0 HA LYS A 20 13.106 6.452 -1.982 1.00 0.00 H new ATOM 0 HB2 LYS A 20 12.521 7.946 0.516 1.00 0.00 H new ATOM 0 HB3 LYS A 20 14.181 7.461 0.236 1.00 0.00 H new ATOM 0 HG2 LYS A 20 13.700 9.708 -0.733 1.00 0.00 H new ATOM 0 HG3 LYS A 20 14.191 8.562 -1.965 1.00 0.00 H new ATOM 0 HD2 LYS A 20 11.656 8.114 -2.330 1.00 0.00 H new ATOM 0 HD3 LYS A 20 11.373 9.544 -1.357 1.00 0.00 H new ATOM 0 HE2 LYS A 20 13.237 10.543 -3.093 1.00 0.00 H new ATOM 0 HE3 LYS A 20 12.515 9.319 -4.119 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 11.363 11.423 -4.320 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 10.329 10.254 -3.649 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 11.029 11.440 -2.656 1.00 0.00 H new ATOM 332 N GLN A 21 13.040 4.905 0.920 1.00 0.00 N ATOM 333 CA GLN A 21 13.518 3.723 1.616 1.00 0.00 C ATOM 334 C GLN A 21 12.960 2.458 0.962 1.00 0.00 C ATOM 335 O GLN A 21 13.693 1.498 0.730 1.00 0.00 O ATOM 336 CB GLN A 21 13.157 3.778 3.102 1.00 0.00 C ATOM 337 CG GLN A 21 14.175 4.611 3.884 1.00 0.00 C ATOM 338 CD GLN A 21 13.963 6.106 3.639 1.00 0.00 C ATOM 339 OE1 GLN A 21 12.880 6.642 3.807 1.00 0.00 O ATOM 340 NE2 GLN A 21 15.056 6.748 3.234 1.00 0.00 N ATOM 0 H GLN A 21 12.495 5.547 1.495 1.00 0.00 H new ATOM 0 HA GLN A 21 14.605 3.697 1.541 1.00 0.00 H new ATOM 0 HB2 GLN A 21 12.162 4.207 3.222 1.00 0.00 H new ATOM 0 HB3 GLN A 21 13.120 2.767 3.508 1.00 0.00 H new ATOM 0 HG2 GLN A 21 14.084 4.397 4.949 1.00 0.00 H new ATOM 0 HG3 GLN A 21 15.185 4.330 3.587 1.00 0.00 H new ATOM 0 HE21 GLN A 21 15.931 6.239 3.113 1.00 0.00 H new ATOM 0 HE22 GLN A 21 15.018 7.749 3.044 1.00 0.00 H new ATOM 347 N GLN A 22 11.665 2.497 0.684 1.00 0.00 N ATOM 348 CA GLN A 22 10.999 1.365 0.060 1.00 0.00 C ATOM 349 C GLN A 22 11.725 0.964 -1.226 1.00 0.00 C ATOM 350 O GLN A 22 12.711 1.593 -1.608 1.00 0.00 O ATOM 351 CB GLN A 22 9.528 1.680 -0.217 1.00 0.00 C ATOM 352 CG GLN A 22 8.622 1.038 0.836 1.00 0.00 C ATOM 353 CD GLN A 22 8.955 1.557 2.236 1.00 0.00 C ATOM 354 OE1 GLN A 22 9.223 2.728 2.444 1.00 0.00 O ATOM 355 NE2 GLN A 22 8.921 0.623 3.182 1.00 0.00 N ATOM 0 H GLN A 22 11.059 3.294 0.879 1.00 0.00 H new ATOM 0 HA GLN A 22 11.033 0.523 0.751 1.00 0.00 H new ATOM 0 HB2 GLN A 22 9.378 2.760 -0.221 1.00 0.00 H new ATOM 0 HB3 GLN A 22 9.255 1.316 -1.208 1.00 0.00 H new ATOM 0 HG2 GLN A 22 7.579 1.253 0.603 1.00 0.00 H new ATOM 0 HG3 GLN A 22 8.738 -0.045 0.809 1.00 0.00 H new ATOM 0 HE21 GLN A 22 8.689 -0.340 2.940 1.00 0.00 H new ATOM 0 HE22 GLN A 22 9.127 0.870 4.150 1.00 0.00 H new ATOM 362 N ALA A 23 11.210 -0.080 -1.857 1.00 0.00 N ATOM 363 CA ALA A 23 11.796 -0.573 -3.091 1.00 0.00 C ATOM 364 C ALA A 23 13.159 -1.199 -2.789 1.00 0.00 C ATOM 365 O ALA A 23 13.326 -2.413 -2.896 1.00 0.00 O ATOM 366 CB ALA A 23 11.892 0.571 -4.103 1.00 0.00 C ATOM 0 H ALA A 23 10.392 -0.599 -1.536 1.00 0.00 H new ATOM 0 HA ALA A 23 11.168 -1.347 -3.532 1.00 0.00 H new ATOM 0 HB1 ALA A 23 12.332 0.201 -5.029 1.00 0.00 H new ATOM 0 HB2 ALA A 23 10.895 0.962 -4.305 1.00 0.00 H new ATOM 0 HB3 ALA A 23 12.518 1.365 -3.696 1.00 0.00 H new ATOM 372 N GLU A 24 14.099 -0.343 -2.416 1.00 0.00 N ATOM 373 CA GLU A 24 15.441 -0.797 -2.097 1.00 0.00 C ATOM 374 C GLU A 24 15.430 -1.624 -0.810 1.00 0.00 C ATOM 375 O GLU A 24 16.412 -2.291 -0.488 1.00 0.00 O ATOM 376 CB GLU A 24 16.408 0.384 -1.982 1.00 0.00 C ATOM 377 CG GLU A 24 17.750 0.061 -2.641 1.00 0.00 C ATOM 378 CD GLU A 24 17.572 -0.933 -3.790 1.00 0.00 C ATOM 379 OE1 GLU A 24 18.215 -0.787 -4.840 1.00 0.00 O ATOM 0 H GLU A 24 13.957 0.663 -2.328 1.00 0.00 H new ATOM 0 HA GLU A 24 15.791 -1.432 -2.911 1.00 0.00 H new ATOM 0 HB2 GLU A 24 15.970 1.264 -2.453 1.00 0.00 H new ATOM 0 HB3 GLU A 24 16.565 0.629 -0.932 1.00 0.00 H new ATOM 0 HG2 GLU A 24 18.205 0.978 -3.016 1.00 0.00 H new ATOM 0 HG3 GLU A 24 18.433 -0.354 -1.899 1.00 0.00 H new ATOM 386 N ASN A 25 14.309 -1.554 -0.109 1.00 0.00 N ATOM 387 CA ASN A 25 14.156 -2.287 1.136 1.00 0.00 C ATOM 388 C ASN A 25 12.948 -3.219 1.029 1.00 0.00 C ATOM 389 O ASN A 25 12.368 -3.608 2.042 1.00 0.00 O ATOM 390 CB ASN A 25 13.917 -1.336 2.310 1.00 0.00 C ATOM 391 CG ASN A 25 15.177 -1.195 3.167 1.00 0.00 C ATOM 392 OD1 ASN A 25 15.648 -2.135 3.785 1.00 0.00 O ATOM 393 ND2 ASN A 25 15.695 0.031 3.168 1.00 0.00 N ATOM 0 H ASN A 25 13.496 -1.000 -0.380 1.00 0.00 H new ATOM 0 HA ASN A 25 15.073 -2.851 1.310 1.00 0.00 H new ATOM 0 HB2 ASN A 25 13.617 -0.358 1.935 1.00 0.00 H new ATOM 0 HB3 ASN A 25 13.096 -1.708 2.923 1.00 0.00 H new ATOM 0 HD21 ASN A 25 16.537 0.228 3.709 1.00 0.00 H new ATOM 0 HD22 ASN A 25 15.250 0.773 2.628 1.00 0.00 H new ATOM 399 N ASN A 26 12.604 -3.551 -0.207 1.00 0.00 N ATOM 400 CA ASN A 26 11.475 -4.430 -0.458 1.00 0.00 C ATOM 401 C ASN A 26 11.972 -5.708 -1.139 1.00 0.00 C ATOM 402 O ASN A 26 11.514 -6.804 -0.818 1.00 0.00 O ATOM 403 CB ASN A 26 10.456 -3.766 -1.387 1.00 0.00 C ATOM 404 CG ASN A 26 9.215 -3.321 -0.610 1.00 0.00 C ATOM 405 OD1 ASN A 26 9.477 -2.851 0.606 1.00 0.00 O flip ATOM 406 ND2 ASN A 26 8.093 -3.401 -1.083 1.00 0.00 N flip ATOM 0 H ASN A 26 13.087 -3.227 -1.045 1.00 0.00 H new ATOM 0 HA ASN A 26 11.001 -4.652 0.498 1.00 0.00 H new ATOM 0 HB2 ASN A 26 10.911 -2.905 -1.876 1.00 0.00 H new ATOM 0 HB3 ASN A 26 10.167 -4.463 -2.173 1.00 0.00 H new ATOM 0 HD21 ASN A 26 7.962 -3.772 -2.024 1.00 0.00 H new ATOM 0 HD22 ASN A 26 7.287 -3.097 -0.537 1.00 0.00 H new ATOM 412 N LYS A 27 12.900 -5.525 -2.065 1.00 0.00 N ATOM 413 CA LYS A 27 13.464 -6.649 -2.793 1.00 0.00 C ATOM 414 C LYS A 27 13.895 -7.730 -1.800 1.00 0.00 C ATOM 415 O LYS A 27 13.976 -8.905 -2.152 1.00 0.00 O ATOM 416 CB LYS A 27 14.590 -6.179 -3.717 1.00 0.00 C ATOM 417 CG LYS A 27 15.854 -5.856 -2.920 1.00 0.00 C ATOM 418 CD LYS A 27 16.150 -4.355 -2.943 1.00 0.00 C ATOM 419 CE LYS A 27 17.398 -4.055 -3.777 1.00 0.00 C ATOM 420 NZ LYS A 27 17.825 -2.651 -3.583 1.00 0.00 N ATOM 0 H LYS A 27 13.276 -4.614 -2.329 1.00 0.00 H new ATOM 0 HA LYS A 27 12.713 -7.095 -3.445 1.00 0.00 H new ATOM 0 HB2 LYS A 27 14.808 -6.953 -4.453 1.00 0.00 H new ATOM 0 HB3 LYS A 27 14.268 -5.296 -4.269 1.00 0.00 H new ATOM 0 HG2 LYS A 27 15.734 -6.190 -1.890 1.00 0.00 H new ATOM 0 HG3 LYS A 27 16.700 -6.403 -3.336 1.00 0.00 H new ATOM 0 HD2 LYS A 27 15.295 -3.818 -3.355 1.00 0.00 H new ATOM 0 HD3 LYS A 27 16.293 -3.993 -1.925 1.00 0.00 H new ATOM 0 HE2 LYS A 27 18.205 -4.730 -3.491 1.00 0.00 H new ATOM 0 HE3 LYS A 27 17.190 -4.236 -4.832 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 18.863 -2.608 -3.529 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 17.496 -2.074 -4.383 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 17.417 -2.283 -2.700 1.00 0.00 H new ATOM 432 N LEU A 28 14.159 -7.293 -0.578 1.00 0.00 N ATOM 433 CA LEU A 28 14.579 -8.209 0.470 1.00 0.00 C ATOM 434 C LEU A 28 13.404 -9.110 0.855 1.00 0.00 C ATOM 435 O LEU A 28 13.589 -10.295 1.128 1.00 0.00 O ATOM 436 CB LEU A 28 15.175 -7.437 1.649 1.00 0.00 C ATOM 437 CG LEU A 28 16.365 -6.531 1.325 1.00 0.00 C ATOM 438 CD1 LEU A 28 15.907 -5.091 1.085 1.00 0.00 C ATOM 439 CD2 LEU A 28 17.433 -6.618 2.417 1.00 0.00 C ATOM 0 H LEU A 28 14.090 -6.317 -0.289 1.00 0.00 H new ATOM 0 HA LEU A 28 15.376 -8.860 0.110 1.00 0.00 H new ATOM 0 HB2 LEU A 28 14.389 -6.826 2.092 1.00 0.00 H new ATOM 0 HB3 LEU A 28 15.486 -8.155 2.408 1.00 0.00 H new ATOM 0 HG LEU A 28 16.821 -6.883 0.400 1.00 0.00 H new ATOM 0 HD11 LEU A 28 16.771 -4.468 0.857 1.00 0.00 H new ATOM 0 HD12 LEU A 28 15.210 -5.066 0.247 1.00 0.00 H new ATOM 0 HD13 LEU A 28 15.413 -4.712 1.980 1.00 0.00 H new ATOM 0 HD21 LEU A 28 18.268 -5.965 2.162 1.00 0.00 H new ATOM 0 HD22 LEU A 28 17.005 -6.306 3.370 1.00 0.00 H new ATOM 0 HD23 LEU A 28 17.788 -7.645 2.498 1.00 0.00 H new ATOM 450 N LEU A 29 12.222 -8.514 0.865 1.00 0.00 N ATOM 451 CA LEU A 29 11.016 -9.248 1.213 1.00 0.00 C ATOM 452 C LEU A 29 10.595 -10.119 0.028 1.00 0.00 C ATOM 453 O LEU A 29 10.013 -11.186 0.213 1.00 0.00 O ATOM 454 CB LEU A 29 9.923 -8.288 1.690 1.00 0.00 C ATOM 455 CG LEU A 29 8.994 -7.740 0.605 1.00 0.00 C ATOM 456 CD1 LEU A 29 7.769 -8.639 0.426 1.00 0.00 C ATOM 457 CD2 LEU A 29 8.602 -6.290 0.902 1.00 0.00 C ATOM 0 H LEU A 29 12.072 -7.531 0.638 1.00 0.00 H new ATOM 0 HA LEU A 29 11.207 -9.919 2.051 1.00 0.00 H new ATOM 0 HB2 LEU A 29 9.316 -8.801 2.436 1.00 0.00 H new ATOM 0 HB3 LEU A 29 10.400 -7.446 2.192 1.00 0.00 H new ATOM 0 HG LEU A 29 9.535 -7.741 -0.341 1.00 0.00 H new ATOM 0 HD11 LEU A 29 7.125 -8.227 -0.351 1.00 0.00 H new ATOM 0 HD12 LEU A 29 8.091 -9.639 0.137 1.00 0.00 H new ATOM 0 HD13 LEU A 29 7.217 -8.692 1.364 1.00 0.00 H new ATOM 0 HD21 LEU A 29 7.941 -5.923 0.116 1.00 0.00 H new ATOM 0 HD22 LEU A 29 8.087 -6.242 1.861 1.00 0.00 H new ATOM 0 HD23 LEU A 29 9.499 -5.671 0.940 1.00 0.00 H new ATOM 468 N LEU A 30 10.907 -9.631 -1.164 1.00 0.00 N ATOM 469 CA LEU A 30 10.569 -10.352 -2.379 1.00 0.00 C ATOM 470 C LEU A 30 11.350 -11.668 -2.422 1.00 0.00 C ATOM 471 O LEU A 30 10.935 -12.619 -3.081 1.00 0.00 O ATOM 472 CB LEU A 30 10.789 -9.466 -3.607 1.00 0.00 C ATOM 473 CG LEU A 30 9.530 -9.059 -4.376 1.00 0.00 C ATOM 474 CD1 LEU A 30 9.375 -7.538 -4.407 1.00 0.00 C ATOM 475 CD2 LEU A 30 9.526 -9.665 -5.781 1.00 0.00 C ATOM 0 H LEU A 30 11.390 -8.745 -1.314 1.00 0.00 H new ATOM 0 HA LEU A 30 9.510 -10.610 -2.386 1.00 0.00 H new ATOM 0 HB2 LEU A 30 11.305 -8.560 -3.289 1.00 0.00 H new ATOM 0 HB3 LEU A 30 11.456 -9.989 -4.292 1.00 0.00 H new ATOM 0 HG LEU A 30 8.663 -9.460 -3.850 1.00 0.00 H new ATOM 0 HD11 LEU A 30 8.473 -7.275 -4.959 1.00 0.00 H new ATOM 0 HD12 LEU A 30 9.300 -7.159 -3.388 1.00 0.00 H new ATOM 0 HD13 LEU A 30 10.242 -7.094 -4.896 1.00 0.00 H new ATOM 0 HD21 LEU A 30 8.621 -9.360 -6.306 1.00 0.00 H new ATOM 0 HD22 LEU A 30 10.400 -9.315 -6.331 1.00 0.00 H new ATOM 0 HD23 LEU A 30 9.555 -10.752 -5.708 1.00 0.00 H new ATOM 486 N ASP A 31 12.467 -11.678 -1.709 1.00 0.00 N ATOM 487 CA ASP A 31 13.310 -12.860 -1.658 1.00 0.00 C ATOM 488 C ASP A 31 12.529 -14.010 -1.018 1.00 0.00 C ATOM 489 O ASP A 31 12.198 -14.988 -1.687 1.00 0.00 O ATOM 490 CB ASP A 31 14.560 -12.609 -0.811 1.00 0.00 C ATOM 491 CG ASP A 31 15.517 -13.797 -0.704 1.00 0.00 C ATOM 492 OD1 ASP A 31 16.131 -14.127 -1.741 1.00 0.00 O ATOM 493 OD2 ASP A 31 15.614 -14.349 0.414 1.00 0.00 O ATOM 0 H ASP A 31 12.807 -10.887 -1.162 1.00 0.00 H new ATOM 0 HA ASP A 31 13.608 -13.106 -2.677 1.00 0.00 H new ATOM 0 HB2 ASP A 31 15.102 -11.762 -1.232 1.00 0.00 H new ATOM 0 HB3 ASP A 31 14.248 -12.321 0.193 1.00 0.00 H new HETATM 497 N 2ML A 32 12.257 -13.854 0.270 1.00 0.00 N HETATM 498 CA 2ML A 32 11.521 -14.868 1.007 1.00 0.00 C HETATM 499 CB1 2ML A 32 11.401 -14.477 2.482 1.00 0.00 C HETATM 500 CB2 2ML A 32 12.340 -16.169 0.946 1.00 0.00 C HETATM 501 CG 2ML A 32 10.826 -13.087 2.762 1.00 0.00 C HETATM 502 CD1 2ML A 32 9.395 -13.182 3.295 1.00 0.00 C HETATM 503 CD2 2ML A 32 11.736 -12.297 3.705 1.00 0.00 C HETATM 504 C 2ML A 32 10.173 -15.111 0.324 1.00 0.00 C HETATM 505 O 2ML A 32 9.750 -16.256 0.171 1.00 0.00 O HETATM 0 HD23 2ML A 32 11.833 -12.832 4.650 1.00 0.00 H new HETATM 0 HD22 2ML A 32 12.720 -12.183 3.250 1.00 0.00 H new HETATM 0 HD21 2ML A 32 11.304 -11.313 3.888 1.00 0.00 H new HETATM 0 HD13 2ML A 32 8.764 -13.679 2.558 1.00 0.00 H new HETATM 0 HD12 2ML A 32 9.389 -13.755 4.222 1.00 0.00 H new HETATM 0 HD11 2ML A 32 9.010 -12.180 3.486 1.00 0.00 H new HETATM 0 HB23 2ML A 32 12.467 -16.471 -0.094 1.00 0.00 H new HETATM 0 HB22 2ML A 32 13.318 -16.005 1.398 1.00 0.00 H new HETATM 0 HB21 2ML A 32 11.816 -16.955 1.491 1.00 0.00 H new HETATM 0 HB12 2ML A 32 10.775 -15.215 2.983 1.00 0.00 H new HETATM 0 HB11 2ML A 32 12.390 -14.537 2.935 1.00 0.00 H new HETATM 0 HG 2ML A 32 10.784 -12.540 1.820 1.00 0.00 H new HETATM 0 H2 2ML A 32 12.608 -13.027 0.753 1.00 0.00 H new ATOM 519 N ILE A 33 9.537 -14.016 -0.067 1.00 0.00 N ATOM 520 CA ILE A 33 8.247 -14.098 -0.731 1.00 0.00 C ATOM 521 C ILE A 33 8.372 -14.979 -1.975 1.00 0.00 C ATOM 522 O ILE A 33 7.915 -16.120 -1.981 1.00 0.00 O ATOM 523 CB ILE A 33 7.705 -12.697 -1.021 1.00 0.00 C ATOM 524 CG1 ILE A 33 7.101 -12.071 0.239 1.00 0.00 C ATOM 525 CG2 ILE A 33 6.708 -12.724 -2.181 1.00 0.00 C ATOM 526 CD1 ILE A 33 5.968 -12.938 0.792 1.00 0.00 C ATOM 0 H ILE A 33 9.891 -13.068 0.063 1.00 0.00 H new ATOM 0 HA ILE A 33 7.513 -14.571 -0.079 1.00 0.00 H new ATOM 0 HB ILE A 33 8.539 -12.065 -1.327 1.00 0.00 H new ATOM 0 HG12 ILE A 33 7.875 -11.951 0.997 1.00 0.00 H new ATOM 0 HG13 ILE A 33 6.723 -11.075 0.009 1.00 0.00 H new ATOM 0 HG21 ILE A 33 6.338 -11.716 -2.366 1.00 0.00 H new ATOM 0 HG22 ILE A 33 7.202 -13.100 -3.077 1.00 0.00 H new ATOM 0 HG23 ILE A 33 5.872 -13.376 -1.927 1.00 0.00 H new ATOM 0 HD11 ILE A 33 5.556 -12.471 1.687 1.00 0.00 H new ATOM 0 HD12 ILE A 33 5.185 -13.036 0.040 1.00 0.00 H new ATOM 0 HD13 ILE A 33 6.355 -13.925 1.043 1.00 0.00 H new HETATM 537 N NH2 A 34 8.993 -14.414 -3.000 1.00 0.00 N TER 540 NH2 A 34